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 2bsk_1_C DATA FIRST_RESID 9 DATA SEQUENCE DQIKQFKEFL GTYNKLTETc FLDcVKDFTT REVKPEETTc SEHcLQKYLK DATA SEQUENCE MTQRISMRFQ EYHIQQNEAL AAKAGLLGQ 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.315 176.300 0.025 0.000 2.045 9 D CA 0.000 54.017 54.000 0.029 0.000 0.868 9 D CB 0.000 40.821 40.800 0.034 0.000 0.688 10 Q N 0.023 119.831 119.800 0.014 0.000 2.482 10 Q HA 0.385 4.725 4.340 0.000 0.000 0.209 10 Q C 1.981 178.011 176.000 0.050 0.000 0.961 10 Q CA 1.039 56.855 55.803 0.022 0.000 0.945 10 Q CB -0.752 27.979 28.738 -0.012 0.000 1.012 10 Q HN 0.698 nan 8.270 nan 0.000 0.515 11 I N 0.321 120.921 120.570 0.050 0.000 2.716 11 I HA -0.037 4.133 4.170 0.000 0.000 0.259 11 I C 2.581 178.784 176.117 0.143 0.000 1.172 11 I CA 1.516 62.874 61.300 0.097 0.000 1.478 11 I CB -0.816 37.219 38.000 0.058 0.000 1.104 11 I HN 0.516 nan 8.210 nan 0.000 0.439 12 K N 0.732 121.193 120.400 0.101 0.000 2.522 12 K HA 0.254 4.574 4.320 0.000 0.000 0.194 12 K C 1.536 178.202 176.600 0.110 0.000 1.026 12 K CA 0.989 57.333 56.287 0.094 0.000 1.119 12 K CB -1.187 31.353 32.500 0.065 0.000 0.856 12 K HN 0.558 nan 8.250 nan 0.000 0.513 13 Q N -1.473 118.415 119.800 0.146 0.000 2.185 13 Q HA 0.456 4.796 4.340 0.000 0.000 0.234 13 Q C 1.237 177.386 176.000 0.249 0.000 0.819 13 Q CA 0.284 56.184 55.803 0.162 0.000 0.961 13 Q CB -0.169 28.646 28.738 0.128 0.000 1.140 13 Q HN 0.670 nan 8.270 nan 0.000 0.492 14 F N -0.213 119.780 119.950 0.072 0.000 2.682 14 F HA 0.385 4.912 4.527 0.000 0.000 0.308 14 F C 1.628 177.505 175.800 0.127 0.000 1.093 14 F CA 0.452 58.500 58.000 0.080 0.000 1.244 14 F CB 1.283 40.282 39.000 -0.001 0.000 1.052 14 F HN 0.163 nan 8.300 nan 0.000 0.573 15 K N 0.767 121.270 120.400 0.171 0.000 2.313 15 K HA 0.186 4.506 4.320 0.000 0.000 0.197 15 K C 1.954 178.596 176.600 0.070 0.000 1.061 15 K CA 1.468 57.818 56.287 0.104 0.000 0.980 15 K CB -0.117 32.445 32.500 0.102 0.000 0.888 15 K HN 0.138 nan 8.250 nan 0.000 0.502 16 E N 0.221 120.476 120.200 0.093 0.000 2.230 16 E HA 0.022 4.372 4.350 0.000 0.000 0.192 16 E C 1.552 178.196 176.600 0.074 0.000 0.987 16 E CA 0.652 57.095 56.400 0.071 0.000 0.841 16 E CB -0.729 29.017 29.700 0.078 0.000 0.783 16 E HN 0.357 nan 8.360 nan 0.000 0.481 17 F N 1.160 121.076 119.950 -0.056 0.000 1.990 17 F HA -0.009 4.518 4.527 0.000 0.000 0.293 17 F C 2.297 178.044 175.800 -0.087 0.000 1.216 17 F CA 1.871 59.814 58.000 -0.095 0.000 1.155 17 F CB -0.578 38.292 39.000 -0.216 0.000 0.979 17 F HN 0.126 nan 8.300 nan 0.000 0.487 18 L N 0.608 121.898 121.223 0.112 0.000 2.119 18 L HA -0.341 3.999 4.340 0.000 0.000 0.226 18 L C 2.601 179.487 176.870 0.026 0.000 1.093 18 L CA 1.612 56.498 54.840 0.076 0.000 0.806 18 L CB -2.109 39.930 42.059 -0.035 0.000 0.902 18 L HN 0.548 nan 8.230 nan 0.000 0.444 19 G N -0.717 108.078 108.800 -0.008 0.000 2.604 19 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 19 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 19 G C 1.443 176.310 174.900 -0.054 0.000 1.265 19 G CA 1.435 46.518 45.100 -0.027 0.000 0.804 19 G HN 0.332 nan 8.290 nan 0.000 0.579 20 T N 0.438 114.961 114.554 -0.051 0.000 2.620 20 T HA -0.324 4.026 4.350 0.000 0.000 0.267 20 T C 1.884 176.534 174.700 -0.083 0.000 1.044 20 T CA 1.920 63.991 62.100 -0.048 0.000 1.161 20 T CB -0.551 68.291 68.868 -0.043 0.000 0.862 20 T HN 0.342 nan 8.240 nan 0.000 0.438 21 Y N 3.130 123.248 120.300 -0.303 0.000 1.977 21 Y HA -0.329 4.221 4.550 -0.000 0.000 0.264 21 Y C 2.137 177.920 175.900 -0.195 0.000 1.167 21 Y CA 1.909 59.823 58.100 -0.311 0.000 1.102 21 Y CB -1.219 36.997 38.460 -0.407 0.000 0.948 21 Y HN 0.190 nan 8.280 nan 0.000 0.489 22 N N 0.393 118.837 118.700 -0.426 0.000 2.060 22 N HA -0.242 4.498 4.740 0.000 0.000 0.195 22 N C 1.810 177.140 175.510 -0.300 0.000 1.028 22 N CA 1.919 54.703 53.050 -0.443 0.000 0.861 22 N CB -0.531 37.800 38.487 -0.261 0.000 1.029 22 N HN 0.295 nan 8.380 nan 0.000 0.428 23 K N 0.497 120.774 120.400 -0.205 0.000 2.113 23 K HA -0.078 4.242 4.320 0.000 0.000 0.208 23 K C 1.649 178.101 176.600 -0.248 0.000 1.047 23 K CA 0.874 57.061 56.287 -0.168 0.000 0.928 23 K CB -0.595 31.851 32.500 -0.091 0.000 0.716 23 K HN 0.146 nan 8.250 nan 0.000 0.446 24 L N 0.359 121.396 121.223 -0.310 0.000 2.022 24 L HA -0.049 4.291 4.340 0.000 0.000 0.204 24 L C 1.906 178.601 176.870 -0.292 0.000 1.076 24 L CA 2.159 56.737 54.840 -0.437 0.000 0.749 24 L CB -1.279 40.559 42.059 -0.368 0.000 0.903 24 L HN 0.259 nan 8.230 nan 0.000 0.439 25 T N -0.099 114.297 114.554 -0.263 0.000 2.653 25 T HA -0.349 4.001 4.350 0.000 0.000 0.267 25 T C 1.717 176.342 174.700 -0.125 0.000 1.037 25 T CA 2.168 64.148 62.100 -0.201 0.000 1.159 25 T CB -0.269 68.395 68.868 -0.340 0.000 0.859 25 T HN 0.534 nan 8.240 nan 0.000 0.449 26 E N -0.016 120.084 120.200 -0.167 0.000 2.017 26 E HA -0.164 4.186 4.350 0.000 0.000 0.193 26 E C 2.291 178.871 176.600 -0.033 0.000 0.997 26 E CA 1.672 58.011 56.400 -0.100 0.000 0.804 26 E CB -0.265 29.355 29.700 -0.133 0.000 0.757 26 E HN 0.404 nan 8.360 nan 0.000 0.448 27 T N 0.342 114.831 114.554 -0.108 0.000 2.760 27 T HA -0.229 4.121 4.350 0.000 0.000 0.269 27 T C 1.927 176.597 174.700 -0.050 0.000 1.047 27 T CA 1.382 63.426 62.100 -0.094 0.000 1.139 27 T CB -0.431 68.319 68.868 -0.197 0.000 0.855 27 T HN 0.351 nan 8.240 nan 0.000 0.471 28 c N 0.322 118.889 118.600 -0.056 0.000 2.544 28 c HA 0.164 4.734 4.570 0.000 0.000 0.280 28 c C 2.267 176.382 174.090 0.041 0.000 1.295 28 c CA -0.367 55.950 56.329 -0.020 0.000 1.702 28 c CB -1.434 41.056 42.510 -0.033 0.000 2.090 28 c HN 0.654 nan 8.230 nan 0.000 0.493 29 F N 1.478 121.392 119.950 -0.060 0.000 2.225 29 F HA -0.205 4.322 4.527 0.000 0.000 0.302 29 F C 1.943 177.743 175.800 -0.000 0.000 1.068 29 F CA 1.520 59.505 58.000 -0.024 0.000 1.327 29 F CB -0.185 38.803 39.000 -0.019 0.000 1.043 29 F HN 0.165 nan 8.300 nan 0.000 0.506 30 L N -0.513 120.868 121.223 0.263 0.000 2.127 30 L HA -0.108 4.232 4.340 0.000 0.000 0.203 30 L C 1.942 178.834 176.870 0.036 0.000 1.080 30 L CA 0.962 55.914 54.840 0.186 0.000 0.768 30 L CB -0.561 41.590 42.059 0.154 0.000 0.924 30 L HN 0.002 nan 8.230 nan 0.000 0.444 31 D N -0.898 119.504 120.400 0.003 0.000 2.162 31 D HA -0.086 4.554 4.640 0.000 0.000 0.205 31 D C 2.166 178.427 176.300 -0.065 0.000 0.964 31 D CA 0.942 54.930 54.000 -0.020 0.000 0.847 31 D CB -0.124 40.670 40.800 -0.011 0.000 0.988 31 D HN 0.281 nan 8.370 nan 0.000 0.480 32 c N 0.361 118.902 118.600 -0.098 0.000 2.863 32 c HA 0.070 4.640 4.570 0.000 0.000 0.288 32 c C 1.174 175.119 174.090 -0.241 0.000 1.289 32 c CA -0.331 55.909 56.329 -0.148 0.000 1.720 32 c CB -0.447 41.983 42.510 -0.133 0.000 2.153 32 c HN 0.021 nan 8.230 nan 0.000 0.497 33 V N 3.276 122.957 119.914 -0.390 0.000 2.452 33 V HA -0.004 4.116 4.120 0.000 0.000 0.286 33 V C 0.832 176.627 176.094 -0.499 0.000 0.995 33 V CA 1.326 63.282 62.300 -0.574 0.000 1.116 33 V CB -0.746 30.461 31.823 -1.027 0.000 0.954 33 V HN 0.736 nan 8.190 nan 0.000 0.473 34 K N 2.563 122.691 120.400 -0.453 0.000 2.586 34 K HA 0.268 4.588 4.320 0.000 0.000 0.198 34 K C -0.088 176.278 176.600 -0.391 0.000 1.170 34 K CA -0.466 55.645 56.287 -0.293 0.000 1.069 34 K CB 0.871 33.298 32.500 -0.121 0.000 0.944 34 K HN 0.511 nan 8.250 nan 0.000 0.572 35 D N 1.213 121.216 120.400 -0.662 0.000 2.472 35 D HA 0.191 4.831 4.640 0.000 0.000 0.234 35 D C -1.343 174.552 176.300 -0.676 0.000 1.088 35 D CA -0.477 53.239 54.000 -0.473 0.000 0.882 35 D CB 0.418 41.040 40.800 -0.297 0.000 1.037 35 D HN 0.038 nan 8.370 nan 0.000 0.520 36 F N 2.269 122.198 119.950 -0.035 0.000 2.309 36 F HA 0.235 4.762 4.527 -0.000 0.000 0.366 36 F C 0.841 176.634 175.800 -0.010 0.000 1.104 36 F CA -0.305 57.685 58.000 -0.016 0.000 1.179 36 F CB 1.327 40.327 39.000 0.001 0.000 1.437 36 F HN 0.150 nan 8.300 nan 0.000 0.528 37 T N -1.360 113.218 114.554 0.040 0.000 4.168 37 T HA 0.185 4.535 4.350 0.000 0.000 0.322 37 T C -0.311 174.394 174.700 0.008 0.000 0.896 37 T CA -0.427 61.691 62.100 0.031 0.000 0.949 37 T CB -0.069 68.800 68.868 0.002 0.000 1.125 37 T HN 0.313 nan 8.240 nan 0.000 0.504 38 T N 0.595 115.156 114.554 0.013 0.000 3.486 38 T HA 0.528 4.878 4.350 0.000 0.000 0.375 38 T C 0.702 175.415 174.700 0.022 0.000 1.459 38 T CA -0.670 61.431 62.100 0.002 0.000 1.151 38 T CB 1.346 70.193 68.868 -0.035 0.000 1.336 38 T HN 0.167 nan 8.240 nan 0.000 0.477 39 R N 0.734 121.254 120.500 0.033 0.000 2.328 39 R HA 0.373 4.713 4.340 0.000 0.000 0.200 39 R C 0.457 176.774 176.300 0.028 0.000 0.983 39 R CA 0.849 56.978 56.100 0.048 0.000 1.062 39 R CB -0.586 29.741 30.300 0.044 0.000 0.956 39 R HN 0.730 nan 8.270 nan 0.000 0.479 40 E N -0.095 120.106 120.200 0.002 0.000 2.195 40 E HA 0.394 4.744 4.350 0.000 0.000 0.271 40 E C -0.198 176.378 176.600 -0.041 0.000 0.923 40 E CA -0.563 55.830 56.400 -0.012 0.000 0.790 40 E CB 2.186 31.877 29.700 -0.015 0.000 1.155 40 E HN 0.159 nan 8.360 nan 0.000 0.402 41 V N 2.820 122.711 119.914 -0.039 0.000 2.341 41 V HA 0.201 4.321 4.120 0.000 0.000 0.248 41 V C 0.399 176.443 176.094 -0.082 0.000 1.107 41 V CA -0.626 61.632 62.300 -0.070 0.000 1.069 41 V CB -0.202 31.592 31.823 -0.049 0.000 1.177 41 V HN 0.694 nan 8.190 nan 0.000 0.492 42 K N 7.752 128.085 120.400 -0.111 0.000 2.543 42 K HA 0.018 4.338 4.320 0.000 0.000 0.279 42 K C -0.925 175.618 176.600 -0.096 0.000 1.001 42 K CA -0.248 55.977 56.287 -0.103 0.000 1.088 42 K CB 0.824 33.244 32.500 -0.134 0.000 0.863 42 K HN 0.559 nan 8.250 nan 0.000 0.488 43 P HA -0.176 nan 4.420 nan 0.000 0.219 43 P C 0.900 178.149 177.300 -0.084 0.000 1.146 43 P CA 1.776 64.835 63.100 -0.068 0.000 0.808 43 P CB 0.030 31.700 31.700 -0.050 0.000 0.779 44 E N 0.910 121.056 120.200 -0.091 0.000 2.409 44 E HA -0.168 4.182 4.350 0.000 0.000 0.198 44 E C 1.715 178.239 176.600 -0.126 0.000 1.024 44 E CA 1.080 57.420 56.400 -0.100 0.000 0.861 44 E CB -0.978 28.668 29.700 -0.090 0.000 0.788 44 E HN 0.548 nan 8.360 nan 0.000 0.521 45 E N -0.964 119.155 120.200 -0.135 0.000 2.290 45 E HA 0.019 4.369 4.350 0.000 0.000 0.197 45 E C 2.069 178.589 176.600 -0.135 0.000 0.948 45 E CA 0.685 56.992 56.400 -0.155 0.000 0.895 45 E CB 0.484 30.069 29.700 -0.193 0.000 0.865 45 E HN 0.366 nan 8.360 nan 0.000 0.486 46 T N 0.807 115.295 114.554 -0.109 0.000 3.007 46 T HA -0.077 4.273 4.350 0.000 0.000 0.270 46 T C 1.739 176.381 174.700 -0.097 0.000 1.107 46 T CA 1.460 63.511 62.100 -0.082 0.000 1.118 46 T CB -0.074 68.760 68.868 -0.056 0.000 0.889 46 T HN 0.144 nan 8.240 nan 0.000 0.506 47 T N 0.203 114.668 114.554 -0.149 0.000 3.021 47 T HA -0.008 4.342 4.350 0.000 0.000 0.245 47 T C 2.236 176.696 174.700 -0.400 0.000 1.028 47 T CA 0.464 62.416 62.100 -0.247 0.000 1.139 47 T CB -0.728 67.982 68.868 -0.264 0.000 0.884 47 T HN 0.514 nan 8.240 nan 0.000 0.457 48 c N 2.823 121.245 118.600 -0.297 0.000 2.359 48 c HA -0.205 4.365 4.570 0.000 0.000 0.277 48 c C 3.169 177.166 174.090 -0.155 0.000 1.192 48 c CA 2.098 58.282 56.329 -0.241 0.000 1.759 48 c CB -1.346 41.071 42.510 -0.155 0.000 2.038 48 c HN 0.690 nan 8.230 nan 0.000 0.448 49 S N 0.589 116.222 115.700 -0.111 0.000 2.359 49 S HA -0.281 4.189 4.470 0.000 0.000 0.223 49 S C 1.693 176.290 174.600 -0.004 0.000 1.039 49 S CA 2.046 60.216 58.200 -0.050 0.000 1.042 49 S CB -1.070 62.102 63.200 -0.047 0.000 0.915 49 S HN 0.829 nan 8.310 nan 0.000 0.439 50 E N 0.633 120.829 120.200 -0.008 0.000 2.219 50 E HA -0.196 4.154 4.350 0.000 0.000 0.198 50 E C 1.996 178.705 176.600 0.182 0.000 0.998 50 E CA 1.563 58.006 56.400 0.070 0.000 0.818 50 E CB -0.235 29.508 29.700 0.071 0.000 0.741 50 E HN 0.781 nan 8.360 nan 0.000 0.477 51 H N -1.244 117.833 119.070 0.012 0.000 2.384 51 H HA -0.053 4.503 4.556 0.000 0.000 0.300 51 H C 2.526 177.874 175.328 0.033 0.000 1.057 51 H CA 0.525 56.584 56.048 0.020 0.000 1.370 51 H CB -0.069 29.700 29.762 0.012 0.000 1.417 51 H HN 0.257 nan 8.280 nan 0.000 0.527 52 c N 1.501 120.192 118.600 0.152 0.000 2.367 52 c HA -0.210 4.360 4.570 0.000 0.000 0.276 52 c C 2.747 176.907 174.090 0.116 0.000 1.195 52 c CA 1.484 57.873 56.329 0.101 0.000 1.756 52 c CB -1.240 41.290 42.510 0.033 0.000 2.046 52 c HN 0.573 nan 8.230 nan 0.000 0.453 53 L N 1.517 122.791 121.223 0.085 0.000 2.081 53 L HA -0.065 4.275 4.340 0.000 0.000 0.212 53 L C 2.617 179.574 176.870 0.144 0.000 1.080 53 L CA 3.479 58.375 54.840 0.094 0.000 0.754 53 L CB -1.257 40.844 42.059 0.072 0.000 0.893 53 L HN 0.654 nan 8.230 nan 0.000 0.433 54 Q N -0.087 119.787 119.800 0.124 0.000 2.036 54 Q HA -0.131 4.209 4.340 0.000 0.000 0.195 54 Q C 2.386 178.443 176.000 0.095 0.000 0.971 54 Q CA 1.509 57.368 55.803 0.094 0.000 0.826 54 Q CB -0.957 27.813 28.738 0.053 0.000 0.896 54 Q HN 0.514 nan 8.270 nan 0.000 0.449 55 K N -0.408 120.050 120.400 0.096 0.000 2.107 55 K HA -0.220 4.100 4.320 0.000 0.000 0.211 55 K C 1.760 178.419 176.600 0.098 0.000 1.049 55 K CA 2.130 58.465 56.287 0.079 0.000 0.927 55 K CB -0.931 31.627 32.500 0.095 0.000 0.714 55 K HN 0.628 nan 8.250 nan 0.000 0.452 56 Y N 0.730 121.038 120.300 0.013 0.000 2.034 56 Y HA -0.221 4.329 4.550 0.000 0.000 0.269 56 Y C 1.838 177.737 175.900 -0.002 0.000 1.125 56 Y CA 2.344 60.446 58.100 0.004 0.000 1.097 56 Y CB -0.649 37.812 38.460 0.003 0.000 0.978 56 Y HN 0.048 nan 8.280 nan 0.000 0.480 57 L N 0.345 121.612 121.223 0.074 0.000 2.021 57 L HA -0.343 3.997 4.340 0.000 0.000 0.215 57 L C 2.750 179.573 176.870 -0.078 0.000 1.074 57 L CA 2.429 57.251 54.840 -0.030 0.000 0.760 57 L CB -1.434 40.661 42.059 0.061 0.000 0.889 57 L HN 0.317 nan 8.230 nan 0.000 0.433 58 K N -0.106 120.274 120.400 -0.032 0.000 2.152 58 K HA -0.201 4.119 4.320 0.000 0.000 0.206 58 K C 1.891 178.448 176.600 -0.071 0.000 1.048 58 K CA 2.035 58.299 56.287 -0.037 0.000 0.933 58 K CB -0.828 31.663 32.500 -0.016 0.000 0.721 58 K HN 0.497 nan 8.250 nan 0.000 0.447 59 M N 0.880 120.413 119.600 -0.112 0.000 2.073 59 M HA -0.140 4.340 4.480 0.000 0.000 0.259 59 M C 2.576 178.758 176.300 -0.195 0.000 1.079 59 M CA 2.649 57.865 55.300 -0.139 0.000 1.131 59 M CB -0.352 32.157 32.600 -0.152 0.000 1.316 59 M HN 0.473 nan 8.290 nan 0.000 0.415 60 T N -0.810 113.535 114.554 -0.349 0.000 2.896 60 T HA -0.259 4.091 4.350 0.000 0.000 0.270 60 T C 1.542 176.144 174.700 -0.162 0.000 1.104 60 T CA 2.051 63.958 62.100 -0.321 0.000 1.115 60 T CB -0.440 68.160 68.868 -0.448 0.000 0.843 60 T HN 0.674 nan 8.240 nan 0.000 0.523 61 Q N -0.021 119.708 119.800 -0.118 0.000 2.013 61 Q HA 0.102 4.442 4.340 0.000 0.000 0.195 61 Q C 2.598 178.576 176.000 -0.037 0.000 0.974 61 Q CA 0.831 56.599 55.803 -0.058 0.000 0.826 61 Q CB -0.074 28.640 28.738 -0.040 0.000 0.895 61 Q HN 0.458 nan 8.270 nan 0.000 0.448 62 R N 0.833 121.310 120.500 -0.039 0.000 2.119 62 R HA -0.195 4.145 4.340 0.000 0.000 0.246 62 R C 1.927 178.221 176.300 -0.011 0.000 1.146 62 R CA 1.618 57.706 56.100 -0.020 0.000 0.962 62 R CB -0.604 29.682 30.300 -0.024 0.000 0.863 62 R HN 0.304 nan 8.270 nan 0.000 0.442 63 I N -0.643 119.907 120.570 -0.033 0.000 2.032 63 I HA -0.394 3.776 4.170 0.000 0.000 0.231 63 I C 2.372 178.506 176.117 0.029 0.000 1.035 63 I CA 1.880 63.167 61.300 -0.021 0.000 1.312 63 I CB -0.838 37.119 38.000 -0.072 0.000 1.041 63 I HN 0.345 nan 8.210 nan 0.000 0.390 64 S N 0.694 116.405 115.700 0.018 0.000 2.412 64 S HA -0.384 4.086 4.470 0.000 0.000 0.246 64 S C 2.195 176.860 174.600 0.108 0.000 1.073 64 S CA 2.661 60.910 58.200 0.081 0.000 1.186 64 S CB -0.599 62.625 63.200 0.040 0.000 1.084 64 S HN 0.436 nan 8.310 nan 0.000 0.434 65 M N 0.032 119.668 119.600 0.059 0.000 2.252 65 M HA -0.222 4.258 4.480 0.000 0.000 0.257 65 M C 1.802 178.144 176.300 0.069 0.000 1.077 65 M CA 1.673 57.005 55.300 0.053 0.000 1.066 65 M CB -0.147 32.471 32.600 0.030 0.000 1.380 65 M HN 0.254 nan 8.290 nan 0.000 0.412 66 R N -0.732 119.819 120.500 0.086 0.000 2.090 66 R HA 0.013 4.353 4.340 0.000 0.000 0.219 66 R C 1.810 178.202 176.300 0.153 0.000 1.100 66 R CA 0.954 57.112 56.100 0.096 0.000 0.991 66 R CB -1.372 28.973 30.300 0.075 0.000 0.893 66 R HN 0.458 nan 8.270 nan 0.000 0.443 67 F N 2.488 122.446 119.950 0.013 0.000 2.641 67 F HA -0.057 4.470 4.527 0.000 0.000 0.298 67 F C 1.268 177.133 175.800 0.108 0.000 1.146 67 F CA 1.006 59.018 58.000 0.020 0.000 1.464 67 F CB 0.266 39.253 39.000 -0.022 0.000 1.101 67 F HN -0.091 nan 8.300 nan 0.000 0.585 68 Q N 0.136 119.987 119.800 0.085 0.000 2.319 68 Q HA 0.076 4.416 4.340 0.000 0.000 0.202 68 Q C 0.733 176.751 176.000 0.030 0.000 0.896 68 Q CA 0.356 56.173 55.803 0.024 0.000 0.942 68 Q CB 0.103 28.875 28.738 0.057 0.000 1.083 68 Q HN 0.583 nan 8.270 nan 0.000 0.510 69 E N -0.858 119.370 120.200 0.046 0.000 2.499 69 E HA 0.029 4.379 4.350 0.000 0.000 0.199 69 E C 0.293 176.930 176.600 0.061 0.000 1.016 69 E CA -0.120 56.307 56.400 0.044 0.000 0.933 69 E CB 0.426 30.156 29.700 0.050 0.000 1.050 69 E HN 0.205 nan 8.360 nan 0.000 0.462 70 Y N -0.323 119.893 120.300 -0.140 0.000 2.506 70 Y HA 0.046 4.596 4.550 -0.000 0.000 0.287 70 Y C 2.094 177.882 175.900 -0.187 0.000 1.147 70 Y CA 0.816 58.802 58.100 -0.190 0.000 1.241 70 Y CB 0.321 38.571 38.460 -0.350 0.000 1.279 70 Y HN 0.093 nan 8.280 nan 0.000 0.527 71 H N -0.201 118.746 119.070 -0.206 0.000 2.551 71 H HA 0.126 4.682 4.556 0.000 0.000 0.266 71 H C 1.301 176.546 175.328 -0.139 0.000 0.964 71 H CA 1.068 56.992 56.048 -0.206 0.000 1.180 71 H CB 0.503 30.161 29.762 -0.175 0.000 1.408 71 H HN 0.307 nan 8.280 nan 0.000 0.563 72 I N 0.371 120.938 120.570 -0.004 0.000 3.526 72 I HA -0.036 4.134 4.170 0.000 0.000 0.294 72 I C 2.772 178.851 176.117 -0.064 0.000 1.229 72 I CA 0.971 62.268 61.300 -0.004 0.000 1.408 72 I CB -1.171 36.848 38.000 0.033 0.000 1.127 72 I HN 0.300 nan 8.210 nan 0.000 0.439 73 Q N 0.864 120.614 119.800 -0.083 0.000 2.364 73 Q HA -0.158 4.182 4.340 0.000 0.000 0.207 73 Q C 1.831 177.758 176.000 -0.120 0.000 0.970 73 Q CA 1.312 57.064 55.803 -0.084 0.000 0.888 73 Q CB -0.804 27.890 28.738 -0.073 0.000 0.951 73 Q HN 0.663 nan 8.270 nan 0.000 0.469 74 Q N -0.041 119.650 119.800 -0.182 0.000 2.391 74 Q HA 0.000 4.340 4.340 0.000 0.000 0.211 74 Q C 1.736 177.636 176.000 -0.167 0.000 0.908 74 Q CA 0.730 56.415 55.803 -0.196 0.000 0.920 74 Q CB 0.282 28.850 28.738 -0.283 0.000 1.056 74 Q HN 0.862 nan 8.270 nan 0.000 0.523 75 N N 0.546 119.151 118.700 -0.160 0.000 2.457 75 N HA -0.118 4.622 4.740 0.000 0.000 0.180 75 N C 1.483 176.951 175.510 -0.070 0.000 1.050 75 N CA 1.329 54.310 53.050 -0.115 0.000 0.906 75 N CB -0.350 38.085 38.487 -0.087 0.000 0.968 75 N HN 0.258 nan 8.380 nan 0.000 0.445 76 E N -0.030 120.131 120.200 -0.064 0.000 2.478 76 E HA 0.285 4.635 4.350 0.000 0.000 0.198 76 E C 1.792 178.365 176.600 -0.045 0.000 1.046 76 E CA 0.898 57.272 56.400 -0.044 0.000 0.870 76 E CB -0.640 29.038 29.700 -0.038 0.000 0.818 76 E HN 0.690 nan 8.360 nan 0.000 0.527 77 A N -0.532 122.252 122.820 -0.059 0.000 2.055 77 A HA 0.404 4.724 4.320 0.000 0.000 0.205 77 A C 2.090 179.643 177.584 -0.052 0.000 1.235 77 A CA 0.411 52.415 52.037 -0.054 0.000 0.822 77 A CB 0.265 19.227 19.000 -0.064 0.000 0.903 77 A HN 0.371 nan 8.150 nan 0.000 0.473 78 L N -0.639 120.547 121.223 -0.063 0.000 2.558 78 L HA 0.112 4.452 4.340 0.000 0.000 0.225 78 L C 2.298 179.144 176.870 -0.040 0.000 1.128 78 L CA 0.712 55.519 54.840 -0.055 0.000 0.868 78 L CB 0.000 42.016 42.059 -0.072 0.000 1.006 78 L HN 0.409 nan 8.230 nan 0.000 0.454 79 A N -0.540 122.258 122.820 -0.037 0.000 2.308 79 A HA 0.386 4.706 4.320 0.000 0.000 0.217 79 A C 2.150 179.721 177.584 -0.022 0.000 1.216 79 A CA 0.877 52.899 52.037 -0.025 0.000 0.864 79 A CB -0.045 18.942 19.000 -0.022 0.000 0.902 79 A HN 0.297 nan 8.150 nan 0.000 0.499 80 A N 1.137 123.941 122.820 -0.026 0.000 1.920 80 A HA 0.071 4.391 4.320 0.000 0.000 0.209 80 A C 1.870 179.441 177.584 -0.021 0.000 1.229 80 A CA 1.052 53.076 52.037 -0.023 0.000 0.671 80 A CB -0.350 18.634 19.000 -0.026 0.000 0.886 80 A HN 0.487 nan 8.150 nan 0.000 0.461 81 K N 0.214 120.600 120.400 -0.025 0.000 2.616 81 K HA 0.236 4.556 4.320 0.000 0.000 0.192 81 K C 1.136 177.726 176.600 -0.018 0.000 1.031 81 K CA 0.973 57.247 56.287 -0.022 0.000 1.004 81 K CB -0.153 32.332 32.500 -0.025 0.000 0.810 81 K HN 0.259 nan 8.250 nan 0.000 0.497 82 A N 0.707 123.517 122.820 -0.017 0.000 2.197 82 A HA 0.251 4.571 4.320 0.000 0.000 0.210 82 A C 2.138 179.715 177.584 -0.011 0.000 1.180 82 A CA 0.369 52.398 52.037 -0.013 0.000 0.846 82 A CB -0.069 18.924 19.000 -0.013 0.000 0.884 82 A HN 0.455 nan 8.150 nan 0.000 0.487 83 G N 0.235 109.028 108.800 -0.012 0.000 2.494 83 G HA2 0.002 3.962 3.960 0.000 0.000 0.216 83 G HA3 0.002 3.962 3.960 0.000 0.000 0.216 83 G C 1.368 176.262 174.900 -0.009 0.000 1.140 83 G CA 0.781 45.875 45.100 -0.010 0.000 0.801 83 G HN 0.414 nan 8.290 nan 0.000 0.536 84 L N -0.076 121.141 121.223 -0.010 0.000 2.265 84 L HA 0.049 4.389 4.340 0.000 0.000 0.215 84 L C 2.352 179.218 176.870 -0.007 0.000 1.117 84 L CA 0.342 55.177 54.840 -0.009 0.000 0.782 84 L CB -0.565 41.488 42.059 -0.009 0.000 0.914 84 L HN 0.185 nan 8.230 nan 0.000 0.441 85 L N -0.821 120.398 121.223 -0.007 0.000 2.378 85 L HA 0.268 4.608 4.340 0.000 0.000 0.195 85 L C 2.167 179.034 176.870 -0.005 0.000 1.287 85 L CA 0.540 55.377 54.840 -0.006 0.000 1.364 85 L CB -1.360 40.696 42.059 -0.006 0.000 1.310 85 L HN 0.105 nan 8.230 nan 0.000 0.732 86 G N -0.884 107.913 108.800 -0.005 0.000 2.434 86 G HA2 -0.044 3.916 3.960 0.000 0.000 0.150 86 G HA3 -0.044 3.916 3.960 0.000 0.000 0.150 86 G C 0.104 175.001 174.900 -0.004 0.000 1.744 86 G CA 0.741 45.839 45.100 -0.004 0.000 0.973 86 G HN 0.628 nan 8.290 nan 0.000 0.397 87 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 87 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 87 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 87 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 87 Q HN 0.000 nan 8.270 nan 0.000 0.481