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 2i2v_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 0.000 176.057 176.300 -0.405 0.000 1.140 1 M CA 0.000 55.018 55.300 -0.471 0.000 0.988 1 M CB 0.000 32.403 32.600 -0.329 0.000 1.302 2 F N 0.757 120.663 119.950 -0.073 0.000 2.561 2 F HA -0.107 4.420 4.527 0.000 0.000 0.427 2 F C -0.016 175.699 175.800 -0.142 0.000 1.139 2 F CA 0.904 58.826 58.000 -0.131 0.000 1.360 2 F CB -2.250 36.614 39.000 -0.228 0.000 1.972 2 F HN 0.604 nan 8.300 nan 0.000 0.767 3 T N -0.543 114.025 114.554 0.023 0.000 3.154 3 T HA 0.717 5.067 4.350 0.000 0.000 0.381 3 T C 0.176 174.881 174.700 0.008 0.000 1.368 3 T CA -0.564 61.527 62.100 -0.014 0.000 1.155 3 T CB 0.697 69.548 68.868 -0.029 0.000 1.120 3 T HN 0.337 nan 8.240 nan 0.000 0.570 4 I N 4.276 124.843 120.570 -0.005 0.000 2.556 4 I HA 0.130 4.300 4.170 0.000 0.000 0.284 4 I C 0.379 176.508 176.117 0.020 0.000 1.114 4 I CA -0.546 60.779 61.300 0.041 0.000 1.418 4 I CB 0.503 38.525 38.000 0.037 0.000 1.394 4 I HN 0.666 nan 8.210 nan 0.000 0.552 5 N N 7.347 126.075 118.700 0.046 0.000 2.420 5 N HA 0.601 5.341 4.740 0.000 0.000 0.249 5 N C -0.851 174.673 175.510 0.022 0.000 1.033 5 N CA -0.429 52.637 53.050 0.027 0.000 0.944 5 N CB 1.903 40.409 38.487 0.031 0.000 1.113 5 N HN 0.644 nan 8.380 nan 0.000 0.502 6 A N 1.790 124.614 122.820 0.006 0.000 2.533 6 A HA 0.822 5.142 4.320 0.000 0.000 0.293 6 A C -1.217 176.364 177.584 -0.004 0.000 1.228 6 A CA -0.752 51.282 52.037 -0.004 0.000 0.689 6 A CB 1.587 20.587 19.000 0.001 0.000 1.303 6 A HN 0.814 nan 8.150 nan 0.000 0.444 7 E N -1.016 119.181 120.200 -0.006 0.000 2.416 7 E HA 0.554 4.904 4.350 0.000 0.000 0.280 7 E C -1.337 175.265 176.600 0.004 0.000 1.055 7 E CA -1.054 55.346 56.400 0.000 0.000 0.825 7 E CB 1.080 30.780 29.700 0.000 0.000 1.312 7 E HN 0.512 nan 8.360 nan 0.000 0.452 8 V N 1.371 121.290 119.914 0.009 0.000 2.901 8 V HA 0.083 4.203 4.120 0.000 0.000 0.307 8 V C 0.465 176.566 176.094 0.012 0.000 1.084 8 V CA 0.055 62.364 62.300 0.015 0.000 1.184 8 V CB 0.141 31.973 31.823 0.015 0.000 0.941 8 V HN 0.534 nan 8.190 nan 0.000 0.493 9 R N 3.258 123.768 120.500 0.017 0.000 2.221 9 R HA 0.222 4.562 4.340 0.000 0.000 0.327 9 R C 1.006 177.316 176.300 0.015 0.000 1.033 9 R CA -0.407 55.702 56.100 0.015 0.000 0.887 9 R CB 1.046 31.359 30.300 0.021 0.000 1.057 9 R HN 0.702 nan 8.270 nan 0.000 0.455 10 K N 2.174 122.581 120.400 0.012 0.000 2.116 10 K HA -0.048 4.272 4.320 0.000 0.000 0.203 10 K C -0.195 176.412 176.600 0.012 0.000 1.052 10 K CA 1.216 57.510 56.287 0.011 0.000 0.952 10 K CB 0.468 32.974 32.500 0.010 0.000 0.729 10 K HN 0.529 nan 8.250 nan 0.000 0.446 11 E N 0.299 120.506 120.200 0.012 0.000 2.244 11 E HA 0.133 4.483 4.350 0.000 0.000 0.266 11 E C -1.087 175.521 176.600 0.014 0.000 0.914 11 E CA -0.843 55.564 56.400 0.012 0.000 0.794 11 E CB 1.910 31.617 29.700 0.011 0.000 1.210 11 E HN 0.168 nan 8.360 nan 0.000 0.414 12 Q N 0.271 120.078 119.800 0.011 0.000 2.553 12 Q HA 0.751 5.091 4.340 0.000 0.000 0.293 12 Q C -0.407 175.595 176.000 0.004 0.000 1.038 12 Q CA -0.564 55.246 55.803 0.011 0.000 0.777 12 Q CB 1.811 30.556 28.738 0.012 0.000 1.487 12 Q HN 0.706 nan 8.270 nan 0.000 0.426 13 G N 0.574 109.374 108.800 -0.001 0.000 2.570 13 G HA2 -0.152 3.808 3.960 0.000 0.000 0.686 13 G HA3 -0.152 3.808 3.960 0.000 0.000 0.686 13 G C -0.056 174.839 174.900 -0.008 0.000 1.257 13 G CA -0.215 44.881 45.100 -0.008 0.000 0.846 13 G HN 0.862 nan 8.290 nan 0.000 0.627 14 K N -0.134 120.258 120.400 -0.014 0.000 2.071 14 K HA -0.202 4.118 4.320 0.000 0.000 0.217 14 K C 2.612 179.210 176.600 -0.004 0.000 1.054 14 K CA 3.190 59.469 56.287 -0.012 0.000 0.937 14 K CB -0.864 31.628 32.500 -0.015 0.000 0.719 14 K HN 1.028 nan 8.250 nan 0.000 0.454 15 G N 0.172 108.971 108.800 -0.002 0.000 2.511 15 G HA2 -0.294 3.666 3.960 0.000 0.000 0.216 15 G HA3 -0.294 3.666 3.960 0.000 0.000 0.216 15 G C 1.620 176.524 174.900 0.007 0.000 1.218 15 G CA 1.386 46.488 45.100 0.003 0.000 0.788 15 G HN 0.516 nan 8.290 nan 0.000 0.560 16 A N 0.634 123.459 122.820 0.008 0.000 1.883 16 A HA -0.064 4.256 4.320 0.000 0.000 0.217 16 A C 2.721 180.317 177.584 0.019 0.000 1.186 16 A CA 2.524 54.569 52.037 0.013 0.000 0.624 16 A CB -0.844 18.163 19.000 0.012 0.000 0.822 16 A HN 0.359 nan 8.150 nan 0.000 0.444 17 S N -0.361 115.351 115.700 0.019 0.000 2.359 17 S HA -0.252 4.218 4.470 0.000 0.000 0.223 17 S C 2.055 176.676 174.600 0.034 0.000 1.039 17 S CA 1.741 59.960 58.200 0.031 0.000 1.042 17 S CB -0.402 62.811 63.200 0.022 0.000 0.915 17 S HN 0.626 nan 8.310 nan 0.000 0.439 18 R N 0.729 121.242 120.500 0.022 0.000 2.091 18 R HA -0.017 4.323 4.340 0.000 0.000 0.238 18 R C 2.685 178.998 176.300 0.022 0.000 1.136 18 R CA 1.332 57.444 56.100 0.020 0.000 0.959 18 R CB -0.239 30.068 30.300 0.012 0.000 0.856 18 R HN 0.346 nan 8.270 nan 0.000 0.437 19 R N 0.445 120.958 120.500 0.021 0.000 2.091 19 R HA -0.117 4.223 4.340 0.000 0.000 0.238 19 R C 2.370 178.686 176.300 0.026 0.000 1.136 19 R CA 1.344 57.456 56.100 0.020 0.000 0.959 19 R CB -0.420 29.890 30.300 0.017 0.000 0.856 19 R HN 0.234 nan 8.270 nan 0.000 0.437 20 L N 0.212 121.455 121.223 0.033 0.000 1.994 20 L HA -0.187 4.153 4.340 0.000 0.000 0.208 20 L C 2.493 179.396 176.870 0.055 0.000 1.071 20 L CA 1.539 56.405 54.840 0.043 0.000 0.745 20 L CB -0.632 41.456 42.059 0.048 0.000 0.892 20 L HN 0.186 nan 8.230 nan 0.000 0.431 21 R N 0.316 120.853 120.500 0.061 0.000 2.200 21 R HA -0.126 4.214 4.340 0.000 0.000 0.234 21 R C 2.302 178.608 176.300 0.012 0.000 1.127 21 R CA 1.100 57.228 56.100 0.047 0.000 0.989 21 R CB -0.481 29.840 30.300 0.036 0.000 0.869 21 R HN 0.385 nan 8.270 nan 0.000 0.459 22 A N 1.058 123.889 122.820 0.017 0.000 2.070 22 A HA 0.015 4.335 4.320 0.000 0.000 0.220 22 A C 1.672 179.265 177.584 0.014 0.000 1.159 22 A CA 1.481 53.523 52.037 0.009 0.000 0.656 22 A CB 0.008 19.016 19.000 0.013 0.000 0.800 22 A HN 0.316 nan 8.150 nan 0.000 0.453 23 A N -1.209 121.627 122.820 0.027 0.000 2.911 23 A HA 0.510 4.830 4.320 0.000 0.000 0.304 23 A C 0.619 178.238 177.584 0.058 0.000 1.144 23 A CA 0.264 52.323 52.037 0.036 0.000 0.988 23 A CB -0.351 18.670 19.000 0.035 0.000 1.141 23 A HN 0.397 nan 8.150 nan 0.000 0.552 24 N N 0.088 118.821 118.700 0.054 0.000 1.961 24 N HA -0.229 4.511 4.740 0.000 0.000 0.215 24 N C -0.075 175.553 175.510 0.196 0.000 0.579 24 N CA 2.298 55.411 53.050 0.105 0.000 4.210 24 N CB -1.344 37.231 38.487 0.146 0.000 0.734 24 N HN 0.686 nan 8.380 nan 0.000 0.239 25 K N 1.530 122.030 120.400 0.167 0.000 2.504 25 K HA 0.072 4.392 4.320 0.000 0.000 0.278 25 K C -0.168 176.552 176.600 0.199 0.000 1.025 25 K CA 0.708 57.092 56.287 0.162 0.000 1.093 25 K CB -0.490 32.050 32.500 0.066 0.000 0.873 25 K HN 0.447 nan 8.250 nan 0.000 0.483 26 F N 2.386 122.390 119.950 0.089 0.000 2.495 26 F HA 0.532 5.059 4.527 0.000 0.000 0.327 26 F C -2.510 173.346 175.800 0.094 0.000 1.103 26 F CA -3.335 54.712 58.000 0.079 0.000 0.949 26 F CB 1.127 40.183 39.000 0.092 0.000 1.142 26 F HN 0.339 nan 8.300 nan 0.000 0.457 27 P HA 0.469 nan 4.420 nan 0.000 0.273 27 P C -1.029 176.327 177.300 0.094 0.000 1.250 27 P CA -0.046 63.084 63.100 0.050 0.000 0.793 27 P CB 1.539 33.318 31.700 0.132 0.000 1.011 28 A N 0.556 123.421 122.820 0.076 0.000 2.550 28 A HA 0.597 4.917 4.320 0.000 0.000 0.295 28 A C -1.317 176.321 177.584 0.090 0.000 1.001 28 A CA -0.497 51.531 52.037 -0.016 0.000 0.660 28 A CB 0.263 19.134 19.000 -0.216 0.000 1.308 28 A HN 0.580 nan 8.150 nan 0.000 0.426 29 I N -1.418 119.232 120.570 0.133 0.000 2.802 29 I HA 0.862 5.032 4.170 0.000 0.000 0.298 29 I C -1.069 175.213 176.117 0.275 0.000 1.176 29 I CA -0.810 60.613 61.300 0.205 0.000 1.025 29 I CB 1.922 40.055 38.000 0.223 0.000 1.243 29 I HN 0.553 nan 8.210 nan 0.000 0.424 30 I N 4.943 125.671 120.570 0.264 0.000 2.441 30 I HA 0.588 4.758 4.170 0.000 0.000 0.295 30 I C -1.039 175.228 176.117 0.249 0.000 0.994 30 I CA -0.799 60.635 61.300 0.224 0.000 1.144 30 I CB 1.677 39.768 38.000 0.152 0.000 1.314 30 I HN 0.785 nan 8.210 nan 0.000 0.445 31 Y N 2.949 123.306 120.300 0.095 0.000 2.597 31 Y HA 0.921 5.471 4.550 0.000 0.000 0.340 31 Y C -0.262 175.671 175.900 0.055 0.000 1.097 31 Y CA -1.069 57.070 58.100 0.064 0.000 1.037 31 Y CB 1.624 40.119 38.460 0.058 0.000 1.305 31 Y HN 0.849 nan 8.280 nan 0.000 0.463 32 G N -0.408 108.488 108.800 0.159 0.000 2.357 32 G HA2 0.504 4.464 3.960 0.000 0.000 0.643 32 G HA3 0.504 4.464 3.960 0.000 0.000 0.643 32 G C -0.034 174.895 174.900 0.049 0.000 1.358 32 G CA 0.156 45.301 45.100 0.074 0.000 0.986 32 G HN 2.514 nan 8.290 nan 0.000 0.620 33 G N 0.074 108.895 108.800 0.035 0.000 2.588 33 G HA2 -0.141 3.819 3.960 0.000 0.000 0.273 33 G HA3 -0.141 3.819 3.960 0.000 0.000 0.273 33 G C 0.706 175.626 174.900 0.032 0.000 1.211 33 G CA 1.302 46.416 45.100 0.024 0.000 0.958 33 G HN 1.626 nan 8.290 nan 0.000 0.543 34 K N 1.301 121.719 120.400 0.029 0.000 2.585 34 K HA 0.247 4.567 4.320 0.000 0.000 0.210 34 K C -0.170 176.448 176.600 0.031 0.000 1.294 34 K CA 0.533 56.837 56.287 0.028 0.000 1.025 34 K CB 1.040 33.552 32.500 0.019 0.000 1.076 34 K HN 0.719 nan 8.250 nan 0.000 0.613 35 E N 1.073 121.294 120.200 0.036 0.000 2.166 35 E HA 0.595 4.945 4.350 0.000 0.000 0.275 35 E C -0.565 176.067 176.600 0.054 0.000 0.941 35 E CA -0.979 55.444 56.400 0.037 0.000 0.784 35 E CB 1.692 31.410 29.700 0.030 0.000 1.115 35 E HN 0.042 nan 8.360 nan 0.000 0.399 36 A N 4.424 127.274 122.820 0.049 0.000 2.586 36 A HA 0.122 4.442 4.320 0.000 0.000 0.231 36 A C -1.941 175.692 177.584 0.081 0.000 1.055 36 A CA -0.708 51.364 52.037 0.059 0.000 0.756 36 A CB -0.715 18.310 19.000 0.042 0.000 0.988 36 A HN 0.531 nan 8.150 nan 0.000 0.509 37 P HA 0.159 nan 4.420 nan 0.000 0.266 37 P C -0.723 176.643 177.300 0.111 0.000 1.186 37 P CA 0.092 63.281 63.100 0.149 0.000 0.767 37 P CB 0.279 32.065 31.700 0.144 0.000 0.820 38 L N 2.656 123.954 121.223 0.125 0.000 2.294 38 L HA 0.600 4.940 4.340 0.000 0.000 0.283 38 L C -0.456 176.476 176.870 0.103 0.000 1.015 38 L CA -0.755 54.140 54.840 0.093 0.000 0.831 38 L CB 0.612 42.716 42.059 0.076 0.000 1.217 38 L HN 0.361 nan 8.230 nan 0.000 0.420 39 A N 7.353 130.221 122.820 0.080 0.000 2.376 39 A HA 0.558 4.878 4.320 0.000 0.000 0.298 39 A C -0.026 177.592 177.584 0.057 0.000 1.271 39 A CA -0.424 51.659 52.037 0.077 0.000 0.926 39 A CB -0.654 18.381 19.000 0.059 0.000 1.141 39 A HN 0.704 nan 8.150 nan 0.000 0.539 40 I N -0.112 120.494 120.570 0.059 0.000 3.133 40 I HA 0.803 4.973 4.170 0.000 0.000 0.311 40 I C -0.488 175.617 176.117 -0.021 0.000 1.072 40 I CA -1.123 60.193 61.300 0.027 0.000 1.015 40 I CB 1.893 39.919 38.000 0.043 0.000 1.233 40 I HN 0.728 nan 8.210 nan 0.000 0.473 41 E N 3.916 124.080 120.200 -0.059 0.000 2.373 41 E HA 0.543 4.893 4.350 0.000 0.000 0.251 41 E C -1.186 175.305 176.600 -0.182 0.000 0.923 41 E CA -0.776 55.540 56.400 -0.140 0.000 0.798 41 E CB 1.239 30.895 29.700 -0.073 0.000 1.303 41 E HN 0.641 nan 8.360 nan 0.000 0.412 42 L N 0.254 121.257 121.223 -0.367 0.000 2.469 42 L HA 0.493 4.833 4.340 0.000 0.000 0.253 42 L C 0.466 177.225 176.870 -0.186 0.000 1.143 42 L CA -1.105 53.581 54.840 -0.257 0.000 0.804 42 L CB 0.408 42.341 42.059 -0.210 0.000 1.214 42 L HN 0.526 nan 8.230 nan 0.000 0.476 43 D N -0.916 119.513 120.400 0.049 0.000 2.295 43 D HA 0.033 4.673 4.640 0.000 0.000 0.248 43 D C 0.640 177.171 176.300 0.386 0.000 1.154 43 D CA -0.141 53.965 54.000 0.176 0.000 0.857 43 D CB 1.061 41.935 40.800 0.124 0.000 1.117 43 D HN 0.670 nan 8.370 nan 0.000 0.468 44 H N 4.401 123.721 119.070 0.416 0.000 2.472 44 H HA -0.198 4.358 4.556 0.000 0.000 0.295 44 H C 1.063 176.490 175.328 0.164 0.000 1.051 44 H CA 2.371 58.638 56.048 0.366 0.000 1.138 44 H CB -0.018 29.866 29.762 0.203 0.000 1.404 44 H HN 0.498 nan 8.280 nan 0.000 0.603 45 D N -0.207 120.166 120.400 -0.045 0.000 2.345 45 D HA -0.238 4.402 4.640 0.000 0.000 0.190 45 D C 2.198 178.443 176.300 -0.090 0.000 1.024 45 D CA 1.994 55.922 54.000 -0.120 0.000 0.893 45 D CB -0.264 40.550 40.800 0.023 0.000 0.907 45 D HN 0.271 nan 8.370 nan 0.000 0.452 46 K N 0.238 120.648 120.400 0.016 0.000 1.967 46 K HA -0.087 4.233 4.320 0.000 0.000 0.212 46 K C 2.156 178.792 176.600 0.061 0.000 1.044 46 K CA 0.962 57.279 56.287 0.050 0.000 0.942 46 K CB -0.546 32.011 32.500 0.095 0.000 0.726 46 K HN -0.056 nan 8.250 nan 0.000 0.440 47 V N 1.284 121.285 119.914 0.145 0.000 2.453 47 V HA -0.285 3.835 4.120 0.000 0.000 0.252 47 V C 2.316 178.372 176.094 -0.063 0.000 1.068 47 V CA 1.962 64.372 62.300 0.184 0.000 1.070 47 V CB -0.624 31.463 31.823 0.440 0.000 0.664 47 V HN 0.434 nan 8.190 nan 0.000 0.461 48 M N 1.409 120.883 119.600 -0.210 0.000 2.065 48 M HA -0.170 4.310 4.480 0.000 0.000 0.259 48 M C 1.894 178.068 176.300 -0.210 0.000 1.069 48 M CA 1.888 56.990 55.300 -0.330 0.000 1.110 48 M CB -0.964 31.308 32.600 -0.548 0.000 1.328 48 M HN 0.334 nan 8.290 nan 0.000 0.405 49 N N -0.448 118.173 118.700 -0.132 0.000 2.309 49 N HA -0.104 4.636 4.740 0.000 0.000 0.182 49 N C 1.709 177.199 175.510 -0.032 0.000 1.018 49 N CA 1.707 54.713 53.050 -0.073 0.000 0.876 49 N CB -0.295 38.169 38.487 -0.039 0.000 0.972 49 N HN 0.517 nan 8.380 nan 0.000 0.434 50 M N 0.704 120.309 119.600 0.008 0.000 2.123 50 M HA -0.180 4.300 4.480 0.000 0.000 0.263 50 M C 2.177 178.463 176.300 -0.023 0.000 1.069 50 M CA 1.356 56.762 55.300 0.176 0.000 1.133 50 M CB -0.339 32.533 32.600 0.454 0.000 1.356 50 M HN 0.030 nan 8.290 nan 0.000 0.415 51 Q N 1.024 120.508 119.800 -0.525 0.000 2.368 51 Q HA -0.062 4.278 4.340 0.000 0.000 0.210 51 Q C 1.639 177.376 176.000 -0.438 0.000 0.982 51 Q CA 1.763 57.032 55.803 -0.889 0.000 0.884 51 Q CB -0.790 27.463 28.738 -0.809 0.000 0.933 51 Q HN 0.431 nan 8.270 nan 0.000 0.460 52 A N 0.483 123.173 122.820 -0.217 0.000 1.978 52 A HA -0.099 4.221 4.320 0.000 0.000 0.220 52 A C 1.203 178.742 177.584 -0.075 0.000 1.170 52 A CA 1.099 53.069 52.037 -0.112 0.000 0.636 52 A CB -0.204 18.758 19.000 -0.064 0.000 0.810 52 A HN 0.143 nan 8.150 nan 0.000 0.448 53 K N -0.154 120.222 120.400 -0.039 0.000 2.183 53 K HA 0.563 4.883 4.320 0.000 0.000 0.274 53 K C 1.089 177.666 176.600 -0.038 0.000 1.009 53 K CA 0.298 56.598 56.287 0.023 0.000 0.888 53 K CB 1.329 33.910 32.500 0.135 0.000 1.078 53 K HN 0.110 nan 8.250 nan 0.000 0.459 54 A N 4.568 127.381 122.820 -0.013 0.000 1.948 54 A HA -0.220 4.100 4.320 0.000 0.000 0.220 54 A C 1.527 179.099 177.584 -0.020 0.000 1.177 54 A CA 1.971 54.001 52.037 -0.011 0.000 0.636 54 A CB -0.436 18.600 19.000 0.060 0.000 0.815 54 A HN 0.911 nan 8.150 nan 0.000 0.449 55 E N -1.303 118.924 120.200 0.046 0.000 2.169 55 E HA -0.291 4.059 4.350 0.000 0.000 0.202 55 E C 1.670 178.073 176.600 -0.327 0.000 1.016 55 E CA 1.474 57.896 56.400 0.037 0.000 0.817 55 E CB -0.498 29.416 29.700 0.357 0.000 0.736 55 E HN 0.739 nan 8.360 nan 0.000 0.462 56 F N 0.784 120.333 119.950 -0.668 0.000 2.065 56 F HA -0.276 4.251 4.527 0.000 0.000 0.298 56 F C 1.807 177.326 175.800 -0.469 0.000 1.112 56 F CA 1.725 59.154 58.000 -0.951 0.000 1.212 56 F CB -0.211 38.344 39.000 -0.741 0.000 0.975 56 F HN 0.019 nan 8.300 nan 0.000 0.476 57 Y N -1.148 119.212 120.300 0.101 0.000 2.578 57 Y HA -0.017 4.533 4.550 0.000 0.000 0.297 57 Y C 1.851 177.738 175.900 -0.021 0.000 1.176 57 Y CA -0.104 58.041 58.100 0.076 0.000 1.315 57 Y CB -0.085 38.429 38.460 0.090 0.000 1.031 57 Y HN 0.038 nan 8.280 nan 0.000 0.524 58 S N -1.518 114.195 115.700 0.022 0.000 3.214 58 S HA -0.010 4.460 4.470 0.000 0.000 0.182 58 S C 0.518 175.078 174.600 -0.067 0.000 0.728 58 S CA -0.526 57.673 58.200 -0.001 0.000 0.814 58 S CB 0.147 63.359 63.200 0.019 0.000 0.859 58 S HN 0.192 nan 8.310 nan 0.000 0.647 59 E N 1.999 122.142 120.200 -0.095 0.000 2.468 59 E HA 0.029 4.379 4.350 0.000 0.000 0.263 59 E C -0.689 175.822 176.600 -0.150 0.000 1.192 59 E CA 0.186 56.544 56.400 -0.071 0.000 1.016 59 E CB 0.431 30.158 29.700 0.045 0.000 0.980 59 E HN 0.060 nan 8.360 nan 0.000 0.467 60 V N 3.766 123.628 119.914 -0.086 0.000 2.614 60 V HA 0.112 4.232 4.120 0.000 0.000 0.291 60 V C 0.557 176.559 176.094 -0.153 0.000 1.049 60 V CA 0.043 62.272 62.300 -0.119 0.000 1.038 60 V CB 0.532 32.312 31.823 -0.072 0.000 0.980 60 V HN 0.395 nan 8.190 nan 0.000 0.481 61 L N 4.127 125.195 121.223 -0.259 0.000 2.352 61 L HA 0.765 5.105 4.340 0.000 0.000 0.269 61 L C 0.141 176.857 176.870 -0.257 0.000 1.034 61 L CA -0.475 54.176 54.840 -0.314 0.000 0.806 61 L CB 2.057 43.759 42.059 -0.594 0.000 1.244 61 L HN 0.775 nan 8.230 nan 0.000 0.447 62 T N -0.938 113.490 114.554 -0.209 0.000 2.985 62 T HA 0.551 4.901 4.350 0.000 0.000 0.315 62 T C -0.677 173.924 174.700 -0.164 0.000 1.001 62 T CA -0.466 61.532 62.100 -0.170 0.000 1.016 62 T CB 0.566 69.376 68.868 -0.096 0.000 0.993 62 T HN 0.171 nan 8.240 nan 0.000 0.454 63 I N 3.498 123.945 120.570 -0.205 0.000 2.291 63 I HA 0.228 4.398 4.170 0.000 0.000 0.292 63 I C 0.313 176.382 176.117 -0.080 0.000 1.064 63 I CA -0.582 60.630 61.300 -0.146 0.000 1.269 63 I CB 1.147 39.040 38.000 -0.178 0.000 1.418 63 I HN 0.495 nan 8.210 nan 0.000 0.485 64 V N 8.022 127.905 119.914 -0.051 0.000 2.381 64 V HA 0.155 4.275 4.120 0.000 0.000 0.257 64 V C 0.203 176.284 176.094 -0.021 0.000 1.057 64 V CA -0.334 61.946 62.300 -0.033 0.000 1.013 64 V CB 0.174 31.983 31.823 -0.024 0.000 1.069 64 V HN 0.506 nan 8.190 nan 0.000 0.484 65 V N 2.368 122.271 119.914 -0.019 0.000 2.448 65 V HA 0.589 4.709 4.120 0.000 0.000 0.295 65 V C 0.765 176.855 176.094 -0.006 0.000 1.025 65 V CA -0.256 62.039 62.300 -0.009 0.000 0.859 65 V CB 1.502 33.323 31.823 -0.003 0.000 0.988 65 V HN 0.908 nan 8.190 nan 0.000 0.431 66 D N 2.972 123.370 120.400 -0.003 0.000 3.028 66 D HA -0.256 4.384 4.640 0.000 0.000 0.211 66 D C 1.023 177.321 176.300 -0.004 0.000 1.136 66 D CA 2.281 56.280 54.000 -0.002 0.000 0.987 66 D CB -1.225 39.575 40.800 0.001 0.000 1.128 66 D HN 2.557 nan 8.370 nan 0.000 0.406 67 G N 0.625 109.421 108.800 -0.007 0.000 2.141 67 G HA2 -0.229 3.731 3.960 0.000 0.000 0.195 67 G HA3 -0.229 3.731 3.960 0.000 0.000 0.195 67 G C 0.027 174.920 174.900 -0.011 0.000 1.012 67 G CA 1.020 46.114 45.100 -0.009 0.000 0.696 67 G HN 0.973 nan 8.290 nan 0.000 0.508 68 K N -0.782 119.610 120.400 -0.013 0.000 2.303 68 K HA 0.833 5.153 4.320 0.000 0.000 0.233 68 K C -0.091 176.496 176.600 -0.023 0.000 1.046 68 K CA -1.080 55.198 56.287 -0.015 0.000 0.895 68 K CB 1.668 34.162 32.500 -0.011 0.000 1.220 68 K HN 0.023 nan 8.250 nan 0.000 0.470 69 E N 0.628 120.814 120.200 -0.024 0.000 2.280 69 E HA 0.149 4.499 4.350 0.000 0.000 0.261 69 E C 0.010 176.586 176.600 -0.041 0.000 1.088 69 E CA -0.468 55.912 56.400 -0.033 0.000 0.915 69 E CB 0.918 30.600 29.700 -0.029 0.000 1.141 69 E HN 0.747 nan 8.360 nan 0.000 0.433 70 I N -1.686 118.850 120.570 -0.057 0.000 3.351 70 I HA 0.179 4.349 4.170 0.000 0.000 0.268 70 I C -0.563 175.501 176.117 -0.089 0.000 1.047 70 I CA 0.061 61.318 61.300 -0.073 0.000 1.570 70 I CB -0.883 37.057 38.000 -0.099 0.000 1.877 70 I HN 0.502 nan 8.210 nan 0.000 0.373 71 K N 3.049 123.380 120.400 -0.114 0.000 5.934 71 K HA -0.063 4.257 4.320 0.000 0.000 0.500 71 K C -0.261 176.258 176.600 -0.136 0.000 1.231 71 K CA 0.938 57.154 56.287 -0.119 0.000 1.388 71 K CB -1.237 31.215 32.500 -0.079 0.000 1.841 71 K HN 0.630 nan 8.250 nan 0.000 0.357 72 V N -1.414 118.379 119.914 -0.201 0.000 3.145 72 V HA 0.763 4.883 4.120 0.000 0.000 0.311 72 V C -0.490 175.500 176.094 -0.172 0.000 1.238 72 V CA -1.030 61.158 62.300 -0.187 0.000 1.066 72 V CB 2.546 34.228 31.823 -0.235 0.000 1.144 72 V HN 0.381 nan 8.190 nan 0.000 0.465 73 K N 0.732 121.088 120.400 -0.074 0.000 2.375 73 K HA 0.764 5.084 4.320 0.000 0.000 0.249 73 K C -0.598 176.102 176.600 0.166 0.000 0.942 73 K CA -0.265 56.014 56.287 -0.014 0.000 0.806 73 K CB 2.162 34.650 32.500 -0.020 0.000 1.227 73 K HN 1.180 nan 8.250 nan 0.000 0.430 74 A N 3.088 126.034 122.820 0.210 0.000 2.410 74 A HA 0.097 4.417 4.320 0.000 0.000 0.292 74 A C 0.789 178.463 177.584 0.150 0.000 1.232 74 A CA 0.071 52.317 52.037 0.349 0.000 0.893 74 A CB 0.255 19.586 19.000 0.551 0.000 1.131 74 A HN 0.586 nan 8.150 nan 0.000 0.530 75 Q N 1.062 120.910 119.800 0.080 0.000 2.010 75 Q HA 0.076 4.416 4.340 0.000 0.000 0.215 75 Q C -0.116 175.881 176.000 -0.006 0.000 0.984 75 Q CA 0.846 56.667 55.803 0.031 0.000 0.853 75 Q CB -0.019 28.751 28.738 0.053 0.000 0.922 75 Q HN 0.802 nan 8.270 nan 0.000 0.478 76 D N -0.297 120.107 120.400 0.007 0.000 2.332 76 D HA 0.371 5.011 4.640 0.000 0.000 0.252 76 D C -1.071 175.197 176.300 -0.054 0.000 1.050 76 D CA -0.330 53.666 54.000 -0.007 0.000 0.970 76 D CB 2.042 42.883 40.800 0.069 0.000 1.141 76 D HN -0.049 nan 8.370 nan 0.000 0.485 77 V N 1.832 121.720 119.914 -0.044 0.000 2.610 77 V HA 0.187 4.307 4.120 0.000 0.000 0.288 77 V C -1.485 174.605 176.094 -0.007 0.000 1.055 77 V CA -0.495 61.776 62.300 -0.048 0.000 0.902 77 V CB 1.412 33.182 31.823 -0.089 0.000 1.030 77 V HN 0.409 nan 8.190 nan 0.000 0.448 78 Q N 6.948 126.777 119.800 0.049 0.000 2.503 78 Q HA 0.415 4.755 4.340 0.000 0.000 0.227 78 Q C 0.164 176.167 176.000 0.005 0.000 1.109 78 Q CA -0.449 55.381 55.803 0.045 0.000 0.922 78 Q CB 0.952 29.748 28.738 0.098 0.000 1.249 78 Q HN 0.809 nan 8.270 nan 0.000 0.530 79 R N 0.003 120.492 120.500 -0.018 0.000 2.583 79 R HA 0.310 4.650 4.340 0.000 0.000 0.268 79 R C -0.137 176.156 176.300 -0.012 0.000 1.101 79 R CA -0.792 55.296 56.100 -0.020 0.000 1.180 79 R CB 0.504 30.797 30.300 -0.012 0.000 1.128 79 R HN 0.424 nan 8.270 nan 0.000 0.568 80 H N 0.496 119.511 119.070 -0.092 0.000 2.790 80 H HA 0.060 4.616 4.556 0.000 0.000 0.358 80 H C -1.583 173.692 175.328 -0.088 0.000 1.103 80 H CA -0.928 55.044 56.048 -0.127 0.000 1.426 80 H CB 1.081 30.714 29.762 -0.215 0.000 1.424 80 H HN 0.400 nan 8.280 nan 0.000 0.599 81 P HA -0.192 nan 4.420 nan 0.000 0.217 81 P C -0.288 177.171 177.300 0.265 0.000 1.151 81 P CA 2.116 65.225 63.100 0.016 0.000 0.849 81 P CB 0.073 31.791 31.700 0.031 0.000 0.787 82 Y N -5.328 115.138 120.300 0.277 0.000 2.532 82 Y HA 0.406 4.956 4.550 0.000 0.000 0.282 82 Y C 0.036 176.005 175.900 0.114 0.000 1.013 82 Y CA -0.773 57.427 58.100 0.167 0.000 1.159 82 Y CB -0.156 38.370 38.460 0.111 0.000 1.393 82 Y HN -0.357 nan 8.280 nan 0.000 0.580 83 K N 3.427 123.627 120.400 -0.333 0.000 2.249 83 K HA 0.290 4.610 4.320 0.000 0.000 0.280 83 K C -2.656 173.829 176.600 -0.192 0.000 1.033 83 K CA -1.814 54.200 56.287 -0.455 0.000 0.946 83 K CB 0.633 32.489 32.500 -1.073 0.000 1.005 83 K HN -0.104 nan 8.250 nan 0.000 0.469 84 P HA -0.104 nan 4.420 nan 0.000 0.232 84 P C -1.221 176.065 177.300 -0.024 0.000 1.606 84 P CA 0.611 63.684 63.100 -0.044 0.000 1.105 84 P CB -0.304 31.378 31.700 -0.030 0.000 1.919 85 K N 0.173 120.566 120.400 -0.012 0.000 2.658 85 K HA 0.528 4.848 4.320 0.000 0.000 0.293 85 K C -1.368 175.252 176.600 0.032 0.000 1.026 85 K CA -1.181 55.157 56.287 0.084 0.000 0.871 85 K CB 0.604 33.130 32.500 0.043 0.000 1.524 85 K HN -0.083 nan 8.250 nan 0.000 0.400 86 L N -1.519 119.716 121.223 0.019 0.000 2.335 86 L HA 0.567 4.907 4.340 0.000 0.000 0.268 86 L C 0.365 177.105 176.870 -0.217 0.000 1.016 86 L CA -0.258 54.490 54.840 -0.155 0.000 0.805 86 L CB 0.964 42.831 42.059 -0.320 0.000 1.311 86 L HN 0.898 nan 8.230 nan 0.000 0.456 87 Q N -1.681 118.048 119.800 -0.118 0.000 2.101 87 Q HA 0.300 4.640 4.340 0.000 0.000 0.236 87 Q C -0.846 175.322 176.000 0.280 0.000 0.772 87 Q CA -0.088 55.737 55.803 0.037 0.000 0.944 87 Q CB 1.017 29.776 28.738 0.035 0.000 1.171 87 Q HN 0.823 nan 8.270 nan 0.000 0.463 88 H N -0.298 118.840 119.070 0.113 0.000 3.043 88 H HA 0.485 5.041 4.556 0.000 0.000 0.317 88 H C -2.107 173.288 175.328 0.111 0.000 1.321 88 H CA -1.015 55.160 56.048 0.212 0.000 1.243 88 H CB 1.119 30.940 29.762 0.098 0.000 1.924 88 H HN 0.075 nan 8.280 nan 0.000 0.527 89 I N 0.715 120.890 120.570 -0.658 0.000 2.710 89 I HA 0.372 4.542 4.170 0.000 0.000 0.290 89 I C -1.329 174.301 176.117 -0.813 0.000 1.318 89 I CA -0.708 60.268 61.300 -0.540 0.000 1.045 89 I CB 1.960 39.760 38.000 -0.334 0.000 1.307 89 I HN 0.447 nan 8.210 nan 0.000 0.424 90 D N 5.417 125.556 120.400 -0.436 0.000 2.264 90 D HA 0.573 5.213 4.640 0.000 0.000 0.250 90 D C -1.146 174.986 176.300 -0.279 0.000 1.113 90 D CA 0.588 54.485 54.000 -0.173 0.000 0.871 90 D CB 0.863 41.785 40.800 0.204 0.000 1.167 90 D HN 0.418 nan 8.370 nan 0.000 0.447 91 F N 1.211 121.136 119.950 -0.042 0.000 2.507 91 F HA 0.462 4.989 4.527 0.000 0.000 0.325 91 F C -0.276 175.285 175.800 -0.399 0.000 1.116 91 F CA -1.181 56.731 58.000 -0.147 0.000 0.930 91 F CB 1.632 40.588 39.000 -0.072 0.000 1.146 91 F HN -0.043 nan 8.300 nan 0.000 0.447 92 V N 3.758 123.578 119.914 -0.158 0.000 2.409 92 V HA 0.349 4.469 4.120 0.000 0.000 0.291 92 V C -0.033 175.968 176.094 -0.156 0.000 1.020 92 V CA -1.065 61.034 62.300 -0.335 0.000 0.848 92 V CB 1.620 33.254 31.823 -0.315 0.000 0.990 92 V HN 0.635 nan 8.190 nan 0.000 0.430 93 R N 3.375 123.796 120.500 -0.132 0.000 2.543 93 R HA 0.301 4.641 4.340 0.000 0.000 0.348 93 R C 0.518 176.779 176.300 -0.066 0.000 0.981 93 R CA 0.329 56.381 56.100 -0.079 0.000 1.019 93 R CB 0.026 30.299 30.300 -0.045 0.000 0.944 93 R HN 0.882 nan 8.270 nan 0.000 0.425 94 A N 0.000 122.779 122.820 -0.068 0.000 2.254 94 A HA 0.000 4.320 4.320 0.000 0.000 0.244 94 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 94 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486