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 2xko_1_C DATA FIRST_RESID 4 DATA SEQUENCE ENYLNHPTFG LLYQICSFGX SKELFATLYA QRLFFLVAFD ARGTRFEPIG DATA SEQUENCE RNEARMLVDN RLRQLRRDAS LQEYNQLQQV FKQTFL 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.367 176.600 -0.388 0.000 1.382 4 E CA 0.000 56.206 56.400 -0.324 0.000 0.976 4 E CB 0.000 29.649 29.700 -0.084 0.000 0.812 5 N N 0.428 118.923 118.700 -0.341 0.000 2.487 5 N HA 0.416 5.154 4.740 -0.004 0.000 0.292 5 N C -1.524 173.881 175.510 -0.175 0.000 1.108 5 N CA -0.092 52.869 53.050 -0.149 0.000 0.956 5 N CB 0.747 39.223 38.487 -0.019 0.000 1.176 5 N HN 0.134 nan 8.380 nan 0.000 0.484 6 Y N 1.387 121.872 120.300 0.309 0.000 2.570 6 Y HA 0.718 5.266 4.550 -0.004 0.000 0.345 6 Y C -0.864 175.247 175.900 0.351 0.000 1.014 6 Y CA -1.034 57.291 58.100 0.375 0.000 1.063 6 Y CB 1.847 40.442 38.460 0.225 0.000 1.272 6 Y HN 0.442 nan 8.280 nan 0.000 0.477 7 L N 2.084 123.585 121.223 0.464 0.000 2.592 7 L HA 0.432 4.770 4.340 -0.004 0.000 0.258 7 L C -1.686 175.286 176.870 0.171 0.000 0.926 7 L CA -0.479 54.481 54.840 0.199 0.000 0.885 7 L CB 1.917 43.889 42.059 -0.145 0.000 1.380 7 L HN 0.597 nan 8.230 nan 0.000 0.415 8 N N 2.446 121.223 118.700 0.128 0.000 2.420 8 N HA 0.194 4.931 4.740 -0.004 0.000 0.249 8 N C -1.040 174.476 175.510 0.011 0.000 1.033 8 N CA -0.253 52.846 53.050 0.082 0.000 0.944 8 N CB 0.374 38.897 38.487 0.059 0.000 1.113 8 N HN 0.514 nan 8.380 nan 0.000 0.502 9 H N 4.690 123.632 119.070 -0.214 0.000 2.722 9 H HA 0.177 4.730 4.556 -0.004 0.000 0.328 9 H C -1.533 173.595 175.328 -0.334 0.000 1.067 9 H CA -1.453 54.257 56.048 -0.563 0.000 1.447 9 H CB 1.333 30.688 29.762 -0.679 0.000 1.469 9 H HN 0.400 nan 8.280 nan 0.000 0.544 10 P HA -0.105 nan 4.420 nan 0.000 0.218 10 P C 1.040 178.326 177.300 -0.023 0.000 1.148 10 P CA 1.361 64.423 63.100 -0.063 0.000 0.822 10 P CB 0.404 32.035 31.700 -0.114 0.000 0.784 11 T N -1.927 112.662 114.554 0.059 0.000 2.953 11 T HA 0.111 4.459 4.350 -0.004 0.000 0.247 11 T C 1.178 175.592 174.700 -0.475 0.000 1.029 11 T CA 0.766 62.684 62.100 -0.303 0.000 1.144 11 T CB -0.563 67.967 68.868 -0.564 0.000 0.870 11 T HN -0.029 nan 8.240 nan 0.000 0.446 12 F N 1.438 121.159 119.950 -0.382 0.000 2.776 12 F HA 0.431 4.957 4.527 -0.001 0.000 0.300 12 F C 1.804 177.515 175.800 -0.147 0.000 1.116 12 F CA 0.147 57.946 58.000 -0.334 0.000 1.375 12 F CB -0.350 38.332 39.000 -0.530 0.000 1.109 12 F HN 0.377 nan 8.300 nan 0.000 0.585 13 G N 0.788 109.609 108.800 0.034 0.000 2.584 13 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.229 13 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.229 13 G C -0.854 174.109 174.900 0.104 0.000 1.320 13 G CA -0.741 44.393 45.100 0.056 0.000 0.891 13 G HN 0.063 nan 8.290 nan 0.000 0.573 14 L N 0.663 121.961 121.223 0.125 0.000 2.455 14 L HA 0.606 4.944 4.340 -0.004 0.000 0.272 14 L C 0.572 177.610 176.870 0.280 0.000 1.174 14 L CA 0.426 55.379 54.840 0.188 0.000 0.869 14 L CB 0.198 42.351 42.059 0.157 0.000 1.130 14 L HN 0.517 nan 8.230 nan 0.000 0.474 15 L N 5.293 126.727 121.223 0.353 0.000 2.319 15 L HA 0.554 4.892 4.340 -0.004 0.000 0.267 15 L C -1.067 176.193 176.870 0.650 0.000 1.011 15 L CA -1.074 54.035 54.840 0.447 0.000 0.818 15 L CB 1.650 43.934 42.059 0.374 0.000 1.316 15 L HN 0.591 nan 8.230 nan 0.000 0.432 16 Y N -0.837 119.685 120.300 0.371 0.000 2.499 16 Y HA 0.498 5.046 4.550 -0.004 0.000 0.347 16 Y C -0.535 175.222 175.900 -0.239 0.000 0.987 16 Y CA -1.235 56.892 58.100 0.045 0.000 1.044 16 Y CB 1.132 39.480 38.460 -0.187 0.000 1.245 16 Y HN 0.548 nan 8.280 nan 0.000 0.461 17 Q N 3.086 122.426 119.800 -0.768 0.000 2.304 17 Q HA 0.255 4.593 4.340 -0.004 0.000 0.260 17 Q C -0.084 175.522 176.000 -0.657 0.000 0.965 17 Q CA -0.355 54.681 55.803 -1.278 0.000 0.898 17 Q CB 0.852 28.926 28.738 -1.108 0.000 1.196 17 Q HN 0.936 nan 8.270 nan 0.000 0.402 18 I N 2.697 122.930 120.570 -0.561 0.000 2.628 18 I HA 0.031 4.199 4.170 -0.004 0.000 0.255 18 I C 1.040 177.017 176.117 -0.233 0.000 1.119 18 I CA 0.776 61.903 61.300 -0.289 0.000 1.448 18 I CB -1.044 36.878 38.000 -0.130 0.000 1.133 18 I HN 0.809 nan 8.210 nan 0.000 0.438 19 C N -2.227 116.873 119.300 -0.333 0.000 3.197 19 C HA 0.605 5.063 4.460 -0.004 0.000 0.343 19 C C -0.265 174.415 174.990 -0.517 0.000 1.291 19 C CA -1.006 57.803 59.018 -0.348 0.000 1.191 19 C CB 0.906 28.472 27.740 -0.290 0.000 1.444 19 C HN 0.125 nan 8.230 nan 0.000 0.468 20 S N 0.191 115.639 115.700 -0.419 0.000 2.654 20 S HA 0.844 5.312 4.470 -0.004 0.000 0.283 20 S C -0.209 174.112 174.600 -0.466 0.000 1.180 20 S CA -0.219 57.766 58.200 -0.359 0.000 1.021 20 S CB 0.955 64.089 63.200 -0.110 0.000 1.018 20 S HN 0.652 nan 8.310 nan 0.000 0.532 21 F N 1.006 120.989 119.950 0.055 0.000 2.522 21 F HA 0.572 5.097 4.527 -0.004 0.000 0.275 21 F C 1.408 177.232 175.800 0.041 0.000 0.890 21 F CA 0.755 58.780 58.000 0.042 0.000 1.157 21 F CB -0.570 38.451 39.000 0.036 0.000 1.117 21 F HN 0.821 nan 8.300 nan 0.000 0.787 25 K N 1.368 121.875 120.400 0.178 0.000 2.118 25 K HA 0.797 5.115 4.320 -0.004 0.000 0.254 25 K C -0.423 176.322 176.600 0.243 0.000 0.961 25 K CA -0.404 55.972 56.287 0.149 0.000 0.876 25 K CB 1.232 33.819 32.500 0.145 0.000 1.077 25 K HN 0.542 nan 8.250 nan 0.000 0.440 26 E N 1.039 121.355 120.200 0.194 0.000 2.367 26 E HA 0.328 4.676 4.350 -0.004 0.000 0.273 26 E C -1.104 175.645 176.600 0.248 0.000 0.903 26 E CA -1.201 55.291 56.400 0.153 0.000 0.764 26 E CB 2.385 32.289 29.700 0.339 0.000 1.252 26 E HN 0.135 nan 8.360 nan 0.000 0.446 27 L N 2.295 123.539 121.223 0.035 0.000 2.282 27 L HA 0.512 4.850 4.340 -0.004 0.000 0.288 27 L C -1.590 175.329 176.870 0.082 0.000 1.033 27 L CA 0.003 54.965 54.840 0.203 0.000 0.807 27 L CB 0.186 42.350 42.059 0.174 0.000 1.209 27 L HN 0.459 nan 8.230 nan 0.000 0.423 28 F N 3.281 123.314 119.950 0.139 0.000 2.618 28 F HA 0.884 5.409 4.527 -0.003 0.000 0.332 28 F C 0.204 176.005 175.800 0.002 0.000 1.061 28 F CA -0.267 57.754 58.000 0.035 0.000 0.974 28 F CB 2.116 41.202 39.000 0.144 0.000 1.310 28 F HN 0.601 nan 8.300 nan 0.000 0.491 29 A N 0.026 122.776 122.820 -0.116 0.000 2.594 29 A HA 0.655 4.973 4.320 -0.004 0.000 0.291 29 A C -0.888 176.649 177.584 -0.079 0.000 1.105 29 A CA -0.724 51.108 52.037 -0.340 0.000 0.694 29 A CB 0.900 19.386 19.000 -0.857 0.000 1.291 29 A HN 0.696 nan 8.150 nan 0.000 0.410 30 T N -0.073 114.451 114.554 -0.050 0.000 2.919 30 T HA 0.342 4.689 4.350 -0.004 0.000 0.302 30 T C 1.035 175.882 174.700 0.246 0.000 1.031 30 T CA -0.196 61.984 62.100 0.134 0.000 1.127 30 T CB 0.610 69.528 68.868 0.084 0.000 0.952 30 T HN 0.705 nan 8.240 nan 0.000 0.540 31 L N 1.733 123.140 121.223 0.306 0.000 2.046 31 L HA 0.101 4.439 4.340 -0.004 0.000 0.208 31 L C 1.055 178.019 176.870 0.157 0.000 1.077 31 L CA 1.418 56.416 54.840 0.263 0.000 0.747 31 L CB -0.734 41.462 42.059 0.229 0.000 0.896 31 L HN 0.843 nan 8.230 nan 0.000 0.432 32 Y N 0.309 120.646 120.300 0.061 0.000 2.594 32 Y HA 0.398 4.947 4.550 -0.002 0.000 0.344 32 Y C 1.019 176.922 175.900 0.004 0.000 1.185 32 Y CA -0.216 57.898 58.100 0.024 0.000 1.565 32 Y CB -0.433 38.044 38.460 0.028 0.000 1.415 32 Y HN 0.284 nan 8.280 nan 0.000 0.488 33 A N 3.319 126.102 122.820 -0.061 0.000 3.021 33 A HA -0.373 3.945 4.320 -0.004 0.000 0.257 33 A C 0.810 178.379 177.584 -0.024 0.000 1.277 33 A CA 1.063 53.066 52.037 -0.056 0.000 1.012 33 A CB -2.263 16.719 19.000 -0.031 0.000 1.147 33 A HN 0.861 nan 8.150 nan 0.000 0.861 34 Q N -2.633 117.141 119.800 -0.044 0.000 2.457 34 Q HA -0.275 4.063 4.340 -0.004 0.000 0.283 34 Q C 0.833 176.683 176.000 -0.250 0.000 1.234 34 Q CA 1.575 57.226 55.803 -0.253 0.000 0.877 34 Q CB -1.789 26.759 28.738 -0.316 0.000 1.250 34 Q HN 0.896 nan 8.270 nan 0.000 0.481 35 R N -0.495 119.944 120.500 -0.100 0.000 2.193 35 R HA 0.015 4.353 4.340 -0.004 0.000 0.229 35 R C 0.290 176.507 176.300 -0.138 0.000 1.110 35 R CA 0.972 57.038 56.100 -0.056 0.000 0.988 35 R CB 0.083 30.391 30.300 0.014 0.000 0.871 35 R HN 0.287 nan 8.270 nan 0.000 0.458 36 L N -0.205 120.845 121.223 -0.287 0.000 2.422 36 L HA 0.442 4.780 4.340 -0.004 0.000 0.264 36 L C -0.949 175.549 176.870 -0.619 0.000 0.984 36 L CA -0.924 53.656 54.840 -0.434 0.000 0.819 36 L CB 1.903 43.608 42.059 -0.590 0.000 1.330 36 L HN -0.208 nan 8.230 nan 0.000 0.410 37 F N 1.478 121.147 119.950 -0.468 0.000 2.522 37 F HA 0.664 5.189 4.527 -0.003 0.000 0.324 37 F C -0.562 174.897 175.800 -0.569 0.000 1.077 37 F CA -0.396 57.425 58.000 -0.297 0.000 0.944 37 F CB 1.893 40.827 39.000 -0.111 0.000 1.175 37 F HN 0.093 nan 8.300 nan 0.000 0.468 38 F N 2.723 122.840 119.950 0.279 0.000 2.557 38 F HA 0.425 4.949 4.527 -0.004 0.000 0.316 38 F C -0.597 175.365 175.800 0.270 0.000 1.141 38 F CA -0.714 57.437 58.000 0.251 0.000 0.922 38 F CB 1.467 40.644 39.000 0.295 0.000 1.194 38 F HN 0.130 nan 8.300 nan 0.000 0.443 39 L N 4.233 125.672 121.223 0.360 0.000 2.410 39 L HA 0.463 4.801 4.340 -0.004 0.000 0.273 39 L C -0.655 176.313 176.870 0.164 0.000 1.144 39 L CA -0.331 54.668 54.840 0.265 0.000 0.863 39 L CB 0.723 42.879 42.059 0.161 0.000 1.140 39 L HN 0.358 nan 8.230 nan 0.000 0.463 40 V N 3.653 123.596 119.914 0.047 0.000 2.540 40 V HA 0.727 4.845 4.120 -0.004 0.000 0.302 40 V C -0.082 175.704 176.094 -0.514 0.000 1.035 40 V CA -0.607 61.490 62.300 -0.337 0.000 0.873 40 V CB 1.696 33.229 31.823 -0.485 0.000 0.992 40 V HN 0.831 nan 8.190 nan 0.000 0.428 41 A N 4.412 126.840 122.820 -0.654 0.000 2.371 41 A HA 0.956 5.274 4.320 -0.004 0.000 0.311 41 A C -1.305 175.900 177.584 -0.632 0.000 1.068 41 A CA -0.352 51.373 52.037 -0.520 0.000 0.744 41 A CB 1.017 19.879 19.000 -0.230 0.000 1.239 41 A HN 0.571 nan 8.150 nan 0.000 0.435 42 F N 0.676 120.582 119.950 -0.073 0.000 2.556 42 F HA 0.777 5.302 4.527 -0.004 0.000 0.327 42 F C 0.290 176.064 175.800 -0.043 0.000 1.059 42 F CA -0.380 57.574 58.000 -0.076 0.000 0.953 42 F CB 2.268 41.237 39.000 -0.052 0.000 1.227 42 F HN 0.721 nan 8.300 nan 0.000 0.478 43 D N -0.704 119.796 120.400 0.166 0.000 2.725 43 D HA 0.479 5.116 4.640 -0.004 0.000 0.292 43 D C -0.407 175.928 176.300 0.058 0.000 1.288 43 D CA -0.382 53.666 54.000 0.080 0.000 0.784 43 D CB 1.195 42.019 40.800 0.040 0.000 1.308 43 D HN 0.523 nan 8.370 nan 0.000 0.429 44 A N 0.544 123.386 122.820 0.037 0.000 2.255 44 A HA 0.041 4.359 4.320 -0.004 0.000 0.206 44 A C 1.712 179.309 177.584 0.022 0.000 1.193 44 A CA 0.680 52.731 52.037 0.025 0.000 0.794 44 A CB -0.397 18.614 19.000 0.018 0.000 0.794 44 A HN 0.331 nan 8.150 nan 0.000 0.481 45 R N -1.375 119.139 120.500 0.024 0.000 2.087 45 R HA 0.120 4.458 4.340 -0.004 0.000 0.213 45 R C 1.588 177.901 176.300 0.022 0.000 1.137 45 R CA 1.578 57.689 56.100 0.019 0.000 1.022 45 R CB 0.005 30.313 30.300 0.014 0.000 0.920 45 R HN 0.495 nan 8.270 nan 0.000 0.451 46 G N -0.959 107.857 108.800 0.027 0.000 3.293 46 G HA2 -0.006 3.952 3.960 -0.004 0.000 0.157 46 G HA3 -0.006 3.952 3.960 -0.004 0.000 0.157 46 G C -0.339 174.566 174.900 0.009 0.000 1.298 46 G CA -0.258 44.859 45.100 0.028 0.000 0.831 46 G HN 0.139 nan 8.290 nan 0.000 0.902 47 T N 2.856 117.412 114.554 0.002 0.000 2.761 47 T HA 0.551 4.899 4.350 -0.004 0.000 0.296 47 T C -0.020 174.479 174.700 -0.335 0.000 0.934 47 T CA -0.166 61.849 62.100 -0.142 0.000 1.091 47 T CB 0.858 69.689 68.868 -0.062 0.000 0.896 47 T HN 0.528 nan 8.240 nan 0.000 0.515 48 R N 2.012 122.185 120.500 -0.544 0.000 2.686 48 R HA 0.712 5.050 4.340 -0.004 0.000 0.283 48 R C -1.623 174.323 176.300 -0.590 0.000 0.978 48 R CA -0.959 54.911 56.100 -0.384 0.000 0.897 48 R CB 1.462 31.668 30.300 -0.156 0.000 1.192 48 R HN 0.399 nan 8.270 nan 0.000 0.457 49 F N 0.387 120.278 119.950 -0.099 0.000 2.507 49 F HA 0.409 4.934 4.527 -0.003 0.000 0.325 49 F C 0.073 175.963 175.800 0.150 0.000 1.116 49 F CA -0.787 57.206 58.000 -0.013 0.000 0.930 49 F CB 2.472 41.378 39.000 -0.158 0.000 1.146 49 F HN 0.553 nan 8.300 nan 0.000 0.447 50 E N 5.264 125.699 120.200 0.391 0.000 2.218 50 E HA 0.390 4.737 4.350 -0.004 0.000 0.263 50 E C -2.781 174.034 176.600 0.359 0.000 0.879 50 E CA -2.565 54.021 56.400 0.310 0.000 0.762 50 E CB 2.178 31.975 29.700 0.161 0.000 1.166 50 E HN 0.165 nan 8.360 nan 0.000 0.415 51 P HA 0.197 nan 4.420 nan 0.000 0.272 51 P C -0.459 176.816 177.300 -0.042 0.000 1.223 51 P CA -0.020 63.043 63.100 -0.061 0.000 0.784 51 P CB 0.666 32.299 31.700 -0.112 0.000 0.923 52 I N -2.491 118.017 120.570 -0.103 0.000 2.913 52 I HA 0.724 4.892 4.170 -0.004 0.000 0.302 52 I C -0.025 176.070 176.117 -0.035 0.000 1.246 52 I CA -1.226 60.052 61.300 -0.037 0.000 1.010 52 I CB 2.011 40.009 38.000 -0.002 0.000 1.259 52 I HN 0.306 nan 8.210 nan 0.000 0.434 53 G N 2.307 111.086 108.800 -0.034 0.000 2.569 53 G HA2 0.247 4.205 3.960 -0.004 0.000 0.249 53 G HA3 0.247 4.205 3.960 -0.004 0.000 0.249 53 G C 0.418 175.289 174.900 -0.048 0.000 1.216 53 G CA -0.469 44.620 45.100 -0.017 0.000 0.845 53 G HN 0.999 nan 8.290 nan 0.000 0.568 54 R N 0.363 120.870 120.500 0.011 0.000 2.091 54 R HA -0.122 4.216 4.340 -0.004 0.000 0.238 54 R C 1.998 178.209 176.300 -0.149 0.000 1.136 54 R CA 1.765 57.838 56.100 -0.045 0.000 0.959 54 R CB -0.173 30.221 30.300 0.156 0.000 0.856 54 R HN 0.594 nan 8.270 nan 0.000 0.437 55 N N 0.653 119.291 118.700 -0.105 0.000 2.188 55 N HA -0.201 4.537 4.740 -0.004 0.000 0.184 55 N C 1.546 176.943 175.510 -0.188 0.000 1.018 55 N CA 1.511 54.476 53.050 -0.142 0.000 0.858 55 N CB -0.198 38.239 38.487 -0.083 0.000 0.989 55 N HN 0.503 nan 8.380 nan 0.000 0.426 56 E N 0.739 120.846 120.200 -0.155 0.000 2.158 56 E HA 0.042 4.390 4.350 -0.004 0.000 0.191 56 E C 1.829 178.318 176.600 -0.186 0.000 0.982 56 E CA 0.650 56.963 56.400 -0.146 0.000 0.823 56 E CB 0.035 29.676 29.700 -0.099 0.000 0.766 56 E HN 0.276 nan 8.360 nan 0.000 0.468 57 A N 1.572 124.242 122.820 -0.251 0.000 1.902 57 A HA -0.198 4.120 4.320 -0.004 0.000 0.217 57 A C 2.205 179.572 177.584 -0.363 0.000 1.181 57 A CA 1.589 53.463 52.037 -0.272 0.000 0.623 57 A CB -0.597 18.044 19.000 -0.598 0.000 0.818 57 A HN 0.261 nan 8.150 nan 0.000 0.443 58 R N -0.661 119.385 120.500 -0.757 0.000 2.094 58 R HA -0.166 4.172 4.340 -0.004 0.000 0.239 58 R C 2.155 178.219 176.300 -0.394 0.000 1.137 58 R CA 2.275 57.662 56.100 -1.188 0.000 0.943 58 R CB -0.374 29.268 30.300 -1.097 0.000 0.850 58 R HN 0.552 nan 8.270 nan 0.000 0.433 59 M N 0.043 119.492 119.600 -0.252 0.000 2.213 59 M HA -0.150 4.328 4.480 -0.004 0.000 0.263 59 M C 2.084 178.333 176.300 -0.086 0.000 1.062 59 M CA 0.985 56.207 55.300 -0.130 0.000 1.105 59 M CB -0.170 32.359 32.600 -0.118 0.000 1.385 59 M HN 0.181 nan 8.290 nan 0.000 0.417 60 L N -0.194 120.977 121.223 -0.086 0.000 2.017 60 L HA -0.132 4.206 4.340 -0.004 0.000 0.208 60 L C 2.330 179.302 176.870 0.170 0.000 1.073 60 L CA 1.527 56.345 54.840 -0.036 0.000 0.745 60 L CB -0.536 41.510 42.059 -0.022 0.000 0.894 60 L HN 0.047 nan 8.230 nan 0.000 0.432 61 V N -0.862 119.183 119.914 0.218 0.000 2.427 61 V HA -0.281 3.837 4.120 -0.004 0.000 0.248 61 V C 2.177 178.368 176.094 0.161 0.000 1.051 61 V CA 1.734 64.216 62.300 0.303 0.000 1.048 61 V CB -0.678 31.407 31.823 0.437 0.000 0.666 61 V HN 0.462 nan 8.190 nan 0.000 0.456 62 D N 0.637 121.080 120.400 0.071 0.000 2.106 62 D HA -0.208 4.430 4.640 -0.004 0.000 0.191 62 D C 2.011 178.285 176.300 -0.044 0.000 0.997 62 D CA 1.771 55.712 54.000 -0.100 0.000 0.834 62 D CB -0.124 40.616 40.800 -0.100 0.000 0.956 62 D HN 0.357 nan 8.370 nan 0.000 0.448 63 N N -0.031 118.663 118.700 -0.010 0.000 2.061 63 N HA -0.206 4.532 4.740 -0.004 0.000 0.193 63 N C 1.784 177.326 175.510 0.053 0.000 1.030 63 N CA 0.959 54.009 53.050 0.001 0.000 0.856 63 N CB -0.450 38.018 38.487 -0.031 0.000 1.023 63 N HN 0.102 nan 8.380 nan 0.000 0.424 64 R N 1.123 121.698 120.500 0.126 0.000 2.105 64 R HA 0.044 4.381 4.340 -0.004 0.000 0.239 64 R C 2.124 178.493 176.300 0.115 0.000 1.135 64 R CA 1.028 57.238 56.100 0.183 0.000 0.967 64 R CB -0.821 29.671 30.300 0.319 0.000 0.861 64 R HN 0.287 nan 8.270 nan 0.000 0.442 65 L N -0.173 121.088 121.223 0.063 0.000 2.056 65 L HA -0.118 4.220 4.340 -0.004 0.000 0.207 65 L C 2.588 179.566 176.870 0.181 0.000 1.078 65 L CA 1.616 56.493 54.840 0.062 0.000 0.749 65 L CB -0.359 41.635 42.059 -0.109 0.000 0.901 65 L HN 0.193 nan 8.230 nan 0.000 0.433 66 R N -0.327 120.227 120.500 0.090 0.000 2.103 66 R HA -0.227 4.111 4.340 -0.004 0.000 0.242 66 R C 2.275 178.612 176.300 0.061 0.000 1.142 66 R CA 1.689 57.828 56.100 0.064 0.000 0.960 66 R CB -0.358 29.952 30.300 0.017 0.000 0.858 66 R HN 0.544 nan 8.270 nan 0.000 0.439 67 Q N 0.285 120.127 119.800 0.071 0.000 2.083 67 Q HA -0.055 4.283 4.340 -0.004 0.000 0.198 67 Q C 2.278 178.323 176.000 0.074 0.000 0.969 67 Q CA 0.963 56.803 55.803 0.062 0.000 0.838 67 Q CB -0.038 28.742 28.738 0.071 0.000 0.900 67 Q HN 0.343 nan 8.270 nan 0.000 0.436 68 L N 0.385 121.681 121.223 0.121 0.000 2.046 68 L HA -0.185 4.153 4.340 -0.004 0.000 0.208 68 L C 2.676 179.609 176.870 0.106 0.000 1.077 68 L CA 1.181 56.108 54.840 0.145 0.000 0.747 68 L CB -0.410 41.780 42.059 0.218 0.000 0.896 68 L HN 0.197 nan 8.230 nan 0.000 0.432 69 R N 0.289 120.840 120.500 0.084 0.000 2.091 69 R HA -0.162 4.175 4.340 -0.004 0.000 0.238 69 R C 2.494 178.722 176.300 -0.120 0.000 1.136 69 R CA 1.533 57.517 56.100 -0.193 0.000 0.959 69 R CB -0.008 30.136 30.300 -0.260 0.000 0.856 69 R HN 0.297 nan 8.270 nan 0.000 0.437 70 R N -0.642 119.830 120.500 -0.047 0.000 2.075 70 R HA -0.014 4.324 4.340 -0.004 0.000 0.226 70 R C 0.980 177.266 176.300 -0.023 0.000 1.114 70 R CA 1.366 57.444 56.100 -0.037 0.000 0.972 70 R CB 0.150 30.439 30.300 -0.018 0.000 0.869 70 R HN 0.298 nan 8.270 nan 0.000 0.437 71 D N -1.205 119.194 120.400 -0.002 0.000 2.500 71 D HA 0.230 4.868 4.640 -0.004 0.000 0.218 71 D C 0.040 176.348 176.300 0.013 0.000 1.140 71 D CA 0.176 54.180 54.000 0.006 0.000 0.830 71 D CB 1.206 42.015 40.800 0.015 0.000 1.055 71 D HN 0.143 nan 8.370 nan 0.000 0.512 72 A N 0.762 123.595 122.820 0.020 0.000 2.726 72 A HA 0.637 4.955 4.320 -0.004 0.000 0.248 72 A C -0.023 177.576 177.584 0.025 0.000 1.249 72 A CA -0.354 51.700 52.037 0.030 0.000 0.846 72 A CB 0.781 19.811 19.000 0.050 0.000 1.391 72 A HN 0.019 nan 8.150 nan 0.000 0.497 73 S N -0.955 114.767 115.700 0.038 0.000 2.601 73 S HA 0.419 4.887 4.470 -0.004 0.000 0.271 73 S C 0.933 175.568 174.600 0.058 0.000 1.305 73 S CA -0.380 57.841 58.200 0.034 0.000 1.022 73 S CB 0.468 63.689 63.200 0.034 0.000 0.940 73 S HN 0.584 nan 8.310 nan 0.000 0.525 74 L N 1.162 122.410 121.223 0.041 0.000 2.042 74 L HA -0.190 4.148 4.340 -0.004 0.000 0.210 74 L C 3.117 180.057 176.870 0.116 0.000 1.076 74 L CA 1.969 56.851 54.840 0.070 0.000 0.749 74 L CB -0.550 41.531 42.059 0.036 0.000 0.893 74 L HN 0.919 nan 8.230 nan 0.000 0.432 75 Q N 0.087 119.930 119.800 0.073 0.000 2.061 75 Q HA -0.281 4.057 4.340 -0.004 0.000 0.204 75 Q C 2.027 178.068 176.000 0.068 0.000 0.984 75 Q CA 2.085 57.925 55.803 0.062 0.000 0.846 75 Q CB 0.014 28.775 28.738 0.038 0.000 0.902 75 Q HN 0.515 nan 8.270 nan 0.000 0.421 76 E N -0.728 119.516 120.200 0.073 0.000 2.051 76 E HA -0.219 4.128 4.350 -0.004 0.000 0.192 76 E C 1.745 178.390 176.600 0.074 0.000 0.991 76 E CA 1.254 57.690 56.400 0.060 0.000 0.799 76 E CB -0.273 29.462 29.700 0.058 0.000 0.748 76 E HN 0.452 nan 8.360 nan 0.000 0.449 77 Y N 2.053 122.354 120.300 0.003 0.000 2.128 77 Y HA -0.293 4.255 4.550 -0.003 0.000 0.284 77 Y C 1.875 177.778 175.900 0.005 0.000 1.154 77 Y CA 1.776 59.877 58.100 0.001 0.000 1.149 77 Y CB -0.045 38.411 38.460 -0.006 0.000 0.976 77 Y HN 0.008 nan 8.280 nan 0.000 0.505 78 N N 0.222 118.972 118.700 0.082 0.000 2.188 78 N HA -0.163 4.575 4.740 -0.004 0.000 0.184 78 N C 1.774 177.257 175.510 -0.045 0.000 1.018 78 N CA 1.579 54.635 53.050 0.009 0.000 0.858 78 N CB -0.477 38.058 38.487 0.080 0.000 0.989 78 N HN 0.562 nan 8.380 nan 0.000 0.426 79 Q N 0.117 119.904 119.800 -0.021 0.000 2.030 79 Q HA -0.102 4.235 4.340 -0.004 0.000 0.204 79 Q C 1.956 177.930 176.000 -0.044 0.000 0.986 79 Q CA 1.052 56.841 55.803 -0.023 0.000 0.843 79 Q CB -0.215 28.516 28.738 -0.012 0.000 0.904 79 Q HN 0.184 nan 8.270 nan 0.000 0.420 80 L N 0.882 122.061 121.223 -0.073 0.000 2.083 80 L HA -0.222 4.116 4.340 -0.004 0.000 0.209 80 L C 2.339 179.174 176.870 -0.058 0.000 1.083 80 L CA 1.864 56.665 54.840 -0.064 0.000 0.752 80 L CB -0.563 41.449 42.059 -0.077 0.000 0.899 80 L HN 0.264 nan 8.230 nan 0.000 0.433 81 Q N -1.194 118.493 119.800 -0.188 0.000 2.079 81 Q HA -0.292 4.046 4.340 -0.004 0.000 0.200 81 Q C 2.217 178.229 176.000 0.020 0.000 0.974 81 Q CA 1.770 57.474 55.803 -0.165 0.000 0.840 81 Q CB -0.145 28.377 28.738 -0.360 0.000 0.898 81 Q HN 0.585 nan 8.270 nan 0.000 0.430 82 Q N 0.210 120.008 119.800 -0.003 0.000 2.061 82 Q HA -0.135 4.203 4.340 -0.004 0.000 0.204 82 Q C 1.971 178.004 176.000 0.055 0.000 0.984 82 Q CA 2.148 57.968 55.803 0.029 0.000 0.846 82 Q CB -0.390 28.353 28.738 0.008 0.000 0.902 82 Q HN 0.332 nan 8.270 nan 0.000 0.421 83 V N 0.449 120.394 119.914 0.051 0.000 2.407 83 V HA -0.210 3.908 4.120 -0.004 0.000 0.248 83 V C 2.009 178.169 176.094 0.109 0.000 1.055 83 V CA 1.862 64.195 62.300 0.055 0.000 1.049 83 V CB -0.753 31.090 31.823 0.034 0.000 0.662 83 V HN 0.436 nan 8.190 nan 0.000 0.455 84 F N 1.155 121.133 119.950 0.047 0.000 2.134 84 F HA -0.209 4.316 4.527 -0.003 0.000 0.299 84 F C 2.478 178.368 175.800 0.149 0.000 1.097 84 F CA 2.343 60.443 58.000 0.168 0.000 1.264 84 F CB -0.135 38.932 39.000 0.111 0.000 1.001 84 F HN 0.007 nan 8.300 nan 0.000 0.479 85 K N -0.099 120.455 120.400 0.257 0.000 2.155 85 K HA -0.173 4.145 4.320 -0.004 0.000 0.203 85 K C 1.976 178.589 176.600 0.022 0.000 1.052 85 K CA 1.491 57.871 56.287 0.154 0.000 0.948 85 K CB -0.125 32.462 32.500 0.145 0.000 0.728 85 K HN 0.402 nan 8.250 nan 0.000 0.448 86 Q N -0.666 119.131 119.800 -0.006 0.000 2.172 86 Q HA -0.056 4.282 4.340 -0.004 0.000 0.200 86 Q C 1.576 177.506 176.000 -0.117 0.000 0.964 86 Q CA 1.632 57.408 55.803 -0.046 0.000 0.855 86 Q CB 0.338 29.057 28.738 -0.032 0.000 0.918 86 Q HN 0.278 nan 8.270 nan 0.000 0.444 87 T N -0.673 113.746 114.554 -0.226 0.000 3.010 87 T HA 0.057 4.405 4.350 -0.004 0.000 0.252 87 T C 0.717 175.017 174.700 -0.668 0.000 1.047 87 T CA 0.748 62.556 62.100 -0.486 0.000 1.140 87 T CB 0.121 68.533 68.868 -0.760 0.000 0.885 87 T HN 0.138 nan 8.240 nan 0.000 0.464 88 F N -0.138 119.645 119.950 -0.278 0.000 2.778 88 F HA 0.504 5.029 4.527 -0.004 0.000 0.314 88 F C 0.620 176.289 175.800 -0.219 0.000 1.073 88 F CA -0.445 57.344 58.000 -0.352 0.000 1.218 88 F CB 0.324 38.847 39.000 -0.794 0.000 1.037 88 F HN -0.029 nan 8.300 nan 0.000 0.594 89 L N 0.000 121.217 121.223 -0.009 0.000 2.949 89 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 89 L CA 0.000 54.866 54.840 0.043 0.000 0.813 89 L CB 0.000 42.119 42.059 0.100 0.000 0.961 89 L HN 0.000 nan 8.230 nan 0.000 0.502