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 1xf5_1_L DATA FIRST_RESID 12 DATA SEQUENCE KTPEEPKEEV TIKVNLIFAD GKIQTAEFKG TFEEATAEAY RYADLLAKVN DATA SEQUENCE GEWTADLEDG GNCMNIKFAG K 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 12 K HA 0.000 nan 4.320 nan 0.000 0.000 12 K C 0.000 176.604 176.600 0.006 0.000 0.000 12 K CA 0.000 56.290 56.287 0.006 0.000 0.000 12 K CB 0.000 32.503 32.500 0.005 0.000 0.000 13 T N 3.781 118.339 114.554 0.007 0.000 1.821 13 T HA 0.160 4.510 4.350 0.000 0.000 0.600 13 T C -1.049 173.656 174.700 0.007 0.000 0.922 13 T CA 0.443 62.548 62.100 0.007 0.000 3.215 13 T CB -1.759 67.113 68.868 0.007 0.000 1.808 13 T HN 0.533 nan 8.240 nan 0.000 0.359 14 P HA -0.051 nan 4.420 nan 0.000 0.259 14 P C 0.577 177.881 177.300 0.007 0.000 1.120 14 P CA 0.777 63.882 63.100 0.008 0.000 0.759 14 P CB 0.441 32.147 31.700 0.010 0.000 0.704 15 E N 2.126 122.330 120.200 0.006 0.000 2.736 15 E HA 0.149 4.499 4.350 0.000 0.000 0.208 15 E C 0.132 176.734 176.600 0.004 0.000 0.996 15 E CA -0.118 56.285 56.400 0.005 0.000 1.104 15 E CB 0.743 30.445 29.700 0.004 0.000 1.111 15 E HN 0.401 nan 8.360 nan 0.000 0.455 16 E N 0.894 121.097 120.200 0.005 0.000 3.387 16 E HA 0.258 4.608 4.350 0.000 0.000 0.200 16 E C -2.364 174.239 176.600 0.005 0.000 1.248 16 E CA 0.233 56.636 56.400 0.004 0.000 1.240 16 E CB 0.341 30.042 29.700 0.003 0.000 2.409 16 E HN 0.149 nan 8.360 nan 0.000 0.533 17 P HA 0.389 nan 4.420 nan 0.000 0.319 17 P C -1.172 176.135 177.300 0.011 0.000 1.486 17 P CA -0.678 62.426 63.100 0.007 0.000 1.201 17 P CB 2.293 33.995 31.700 0.004 0.000 1.579 18 K N 0.537 120.945 120.400 0.014 0.000 2.756 18 K HA -0.248 4.072 4.320 0.000 0.000 0.127 18 K C 0.097 176.715 176.600 0.030 0.000 1.288 18 K CA 1.382 57.681 56.287 0.020 0.000 0.880 18 K CB -1.317 31.193 32.500 0.017 0.000 0.504 18 K HN 0.901 nan 8.250 nan 0.000 1.058 19 E N 0.049 120.268 120.200 0.033 0.000 2.610 19 E HA -0.241 4.110 4.350 0.000 0.000 0.365 19 E C -1.132 175.498 176.600 0.051 0.000 1.339 19 E CA 0.756 57.183 56.400 0.046 0.000 1.305 19 E CB -0.025 29.712 29.700 0.062 0.000 0.473 19 E HN 0.243 nan 8.360 nan 0.000 0.360 20 E N 3.805 124.029 120.200 0.039 0.000 1.986 20 E HA 0.211 4.561 4.350 0.000 0.000 0.264 20 E C -0.230 176.393 176.600 0.039 0.000 1.023 20 E CA -0.273 56.146 56.400 0.033 0.000 0.834 20 E CB 1.292 31.004 29.700 0.020 0.000 1.111 20 E HN 0.356 nan 8.360 nan 0.000 0.417 21 V N 2.879 122.824 119.914 0.051 0.000 3.295 21 V HA 0.425 4.545 4.120 0.000 0.000 0.308 21 V C -0.157 175.948 176.094 0.019 0.000 1.068 21 V CA -0.050 62.283 62.300 0.056 0.000 1.062 21 V CB 1.848 33.741 31.823 0.117 0.000 1.162 21 V HN 0.573 nan 8.190 nan 0.000 0.456 22 T N 5.295 119.861 114.554 0.020 0.000 2.906 22 T HA 0.489 4.839 4.350 0.000 0.000 0.302 22 T C -0.686 174.020 174.700 0.011 0.000 1.002 22 T CA -0.165 61.942 62.100 0.012 0.000 0.988 22 T CB 0.696 69.571 68.868 0.012 0.000 0.972 22 T HN 0.394 nan 8.240 nan 0.000 0.447 23 I N 3.851 124.430 120.570 0.015 0.000 2.297 23 I HA 0.294 4.464 4.170 0.000 0.000 0.291 23 I C 0.559 176.744 176.117 0.114 0.000 1.033 23 I CA -0.637 60.674 61.300 0.019 0.000 1.253 23 I CB 0.652 38.615 38.000 -0.062 0.000 1.396 23 I HN 0.439 nan 8.210 nan 0.000 0.476 24 K N 5.409 125.853 120.400 0.074 0.000 2.258 24 K HA 0.590 4.911 4.320 0.000 0.000 0.284 24 K C -0.684 175.973 176.600 0.095 0.000 1.051 24 K CA -0.473 55.858 56.287 0.073 0.000 0.923 24 K CB 1.914 34.438 32.500 0.042 0.000 1.046 24 K HN 0.288 nan 8.250 nan 0.000 0.474 25 V N 2.901 122.889 119.914 0.124 0.000 2.735 25 V HA 0.259 4.379 4.120 0.000 0.000 0.310 25 V C -0.486 175.668 176.094 0.100 0.000 1.061 25 V CA -1.134 61.244 62.300 0.131 0.000 0.913 25 V CB 1.972 33.949 31.823 0.258 0.000 1.005 25 V HN 0.713 nan 8.190 nan 0.000 0.428 26 N N 3.383 122.127 118.700 0.074 0.000 2.408 26 N HA 0.574 5.314 4.740 0.000 0.000 0.280 26 N C -1.090 174.463 175.510 0.072 0.000 1.002 26 N CA -0.317 52.776 53.050 0.072 0.000 0.907 26 N CB 2.050 40.568 38.487 0.052 0.000 1.161 26 N HN 0.534 nan 8.380 nan 0.000 0.488 27 L N 4.028 125.316 121.223 0.108 0.000 2.283 27 L HA 0.524 4.864 4.340 0.000 0.000 0.281 27 L C -0.021 176.852 176.870 0.005 0.000 1.033 27 L CA -0.409 54.473 54.840 0.071 0.000 0.848 27 L CB 0.701 42.853 42.059 0.156 0.000 1.226 27 L HN 0.317 nan 8.230 nan 0.000 0.429 28 I N 3.078 123.624 120.570 -0.040 0.000 2.321 28 I HA 0.344 4.514 4.170 0.000 0.000 0.291 28 I C -0.391 175.718 176.117 -0.014 0.000 0.998 28 I CA -0.247 61.074 61.300 0.036 0.000 1.227 28 I CB 0.784 38.811 38.000 0.046 0.000 1.368 28 I HN 0.296 nan 8.210 nan 0.000 0.466 29 F N 3.311 123.366 119.950 0.174 0.000 2.432 29 F HA 0.480 5.007 4.527 0.000 0.000 0.329 29 F C 1.420 177.288 175.800 0.113 0.000 1.076 29 F CA -0.488 57.606 58.000 0.156 0.000 1.018 29 F CB 1.374 40.398 39.000 0.040 0.000 1.201 29 F HN 0.514 nan 8.300 nan 0.000 0.489 30 A N 0.943 123.939 122.820 0.293 0.000 1.917 30 A HA -0.273 4.047 4.320 0.000 0.000 0.219 30 A C 1.713 179.382 177.584 0.141 0.000 1.182 30 A CA 2.253 54.396 52.037 0.177 0.000 0.633 30 A CB -1.242 17.847 19.000 0.149 0.000 0.819 30 A HN 0.891 nan 8.150 nan 0.000 0.448 31 D N -2.557 117.928 120.400 0.143 0.000 2.392 31 D HA 0.261 4.901 4.640 0.000 0.000 0.228 31 D C 1.171 177.521 176.300 0.084 0.000 1.003 31 D CA 1.337 55.388 54.000 0.085 0.000 0.917 31 D CB -0.347 40.478 40.800 0.043 0.000 0.890 31 D HN 0.858 nan 8.370 nan 0.000 0.532 32 G N -0.548 108.327 108.800 0.125 0.000 2.213 32 G HA2 -0.283 3.677 3.960 0.000 0.000 0.226 32 G HA3 -0.283 3.677 3.960 0.000 0.000 0.226 32 G C 0.189 175.162 174.900 0.123 0.000 0.992 32 G CA -0.035 45.130 45.100 0.108 0.000 0.632 32 G HN 0.462 nan 8.290 nan 0.000 0.511 33 K N 0.653 121.135 120.400 0.135 0.000 2.326 33 K HA 0.544 4.864 4.320 0.000 0.000 0.275 33 K C -0.015 176.746 176.600 0.268 0.000 1.018 33 K CA -0.102 56.258 56.287 0.122 0.000 0.962 33 K CB 0.938 33.431 32.500 -0.011 0.000 0.953 33 K HN 0.126 nan 8.250 nan 0.000 0.475 34 I N 2.820 123.509 120.570 0.198 0.000 2.436 34 I HA 0.242 4.412 4.170 0.000 0.000 0.289 34 I C -0.168 176.070 176.117 0.202 0.000 1.010 34 I CA -0.507 60.929 61.300 0.227 0.000 1.098 34 I CB 1.538 39.620 38.000 0.137 0.000 1.266 34 I HN 0.608 nan 8.210 nan 0.000 0.434 35 Q N 2.779 122.743 119.800 0.274 0.000 2.351 35 Q HA 0.633 4.973 4.340 0.000 0.000 0.273 35 Q C -0.725 175.367 176.000 0.154 0.000 1.077 35 Q CA -0.716 55.210 55.803 0.205 0.000 0.843 35 Q CB 2.951 31.855 28.738 0.277 0.000 1.367 35 Q HN 0.521 nan 8.270 nan 0.000 0.449 36 T N 0.574 115.184 114.554 0.092 0.000 2.856 36 T HA 0.791 5.141 4.350 0.000 0.000 0.283 36 T C -1.340 173.362 174.700 0.003 0.000 1.008 36 T CA -0.414 61.718 62.100 0.054 0.000 0.997 36 T CB 1.422 70.306 68.868 0.027 0.000 0.992 36 T HN 0.651 nan 8.240 nan 0.000 0.454 37 A N 2.699 125.503 122.820 -0.027 0.000 2.556 37 A HA 0.841 5.161 4.320 0.000 0.000 0.294 37 A C -1.253 176.178 177.584 -0.254 0.000 1.091 37 A CA -0.785 51.130 52.037 -0.202 0.000 0.704 37 A CB 1.577 20.415 19.000 -0.271 0.000 1.300 37 A HN 0.730 nan 8.150 nan 0.000 0.406 38 E N -0.271 119.624 120.200 -0.507 0.000 2.317 38 E HA 0.633 4.983 4.350 0.000 0.000 0.270 38 E C -1.988 174.183 176.600 -0.715 0.000 0.885 38 E CA -0.332 55.844 56.400 -0.374 0.000 0.760 38 E CB 2.256 31.835 29.700 -0.201 0.000 1.227 38 E HN 0.438 nan 8.360 nan 0.000 0.434 39 F N 1.393 121.279 119.950 -0.107 0.000 2.536 39 F HA 0.398 4.925 4.527 0.000 0.000 0.322 39 F C 0.194 175.934 175.800 -0.099 0.000 1.144 39 F CA -1.000 56.932 58.000 -0.113 0.000 0.924 39 F CB 1.347 40.273 39.000 -0.124 0.000 1.181 39 F HN -0.050 nan 8.300 nan 0.000 0.438 40 K N 1.736 122.168 120.400 0.053 0.000 2.166 40 K HA 0.914 5.234 4.320 0.000 0.000 0.245 40 K C 0.260 176.872 176.600 0.019 0.000 0.967 40 K CA -0.609 55.690 56.287 0.018 0.000 0.863 40 K CB 2.037 34.532 32.500 -0.009 0.000 1.107 40 K HN 0.889 nan 8.250 nan 0.000 0.436 41 G N -0.054 108.751 108.800 0.008 0.000 2.302 41 G HA2 -0.142 3.818 3.960 0.000 0.000 0.276 41 G HA3 -0.142 3.818 3.960 0.000 0.000 0.276 41 G C -0.857 174.049 174.900 0.011 0.000 1.316 41 G CA -0.675 44.430 45.100 0.008 0.000 0.988 41 G HN 0.510 nan 8.290 nan 0.000 0.479 42 T N -0.635 113.930 114.554 0.018 0.000 2.860 42 T HA 0.406 4.757 4.350 0.000 0.000 0.299 42 T C 1.448 176.178 174.700 0.051 0.000 1.045 42 T CA 0.717 62.847 62.100 0.050 0.000 1.071 42 T CB 0.381 69.278 68.868 0.049 0.000 0.985 42 T HN 0.808 nan 8.240 nan 0.000 0.537 43 F N 1.991 121.933 119.950 -0.014 0.000 2.161 43 F HA -0.073 4.454 4.527 0.000 0.000 0.300 43 F C 2.194 177.965 175.800 -0.049 0.000 1.089 43 F CA 1.985 59.971 58.000 -0.024 0.000 1.282 43 F CB -0.068 38.920 39.000 -0.020 0.000 1.010 43 F HN 0.789 nan 8.300 nan 0.000 0.485 44 E N -0.268 120.029 120.200 0.163 0.000 2.047 44 E HA -0.210 4.140 4.350 0.000 0.000 0.191 44 E C 2.060 178.624 176.600 -0.060 0.000 0.987 44 E CA 1.499 57.934 56.400 0.059 0.000 0.799 44 E CB -0.309 29.422 29.700 0.051 0.000 0.752 44 E HN 0.541 nan 8.360 nan 0.000 0.449 45 E N 1.064 121.236 120.200 -0.047 0.000 2.012 45 E HA -0.212 4.138 4.350 0.000 0.000 0.197 45 E C 2.180 178.712 176.600 -0.113 0.000 1.007 45 E CA 1.121 57.484 56.400 -0.061 0.000 0.816 45 E CB -0.217 29.469 29.700 -0.024 0.000 0.762 45 E HN 0.244 nan 8.360 nan 0.000 0.451 46 A N 0.734 123.472 122.820 -0.136 0.000 1.917 46 A HA -0.251 4.069 4.320 0.000 0.000 0.219 46 A C 2.404 179.784 177.584 -0.340 0.000 1.182 46 A CA 2.274 54.209 52.037 -0.171 0.000 0.633 46 A CB -1.120 17.781 19.000 -0.166 0.000 0.819 46 A HN 0.238 nan 8.150 nan 0.000 0.448 47 T N 0.125 114.432 114.554 -0.411 0.000 2.746 47 T HA -0.007 4.343 4.350 0.000 0.000 0.267 47 T C 2.174 176.587 174.700 -0.477 0.000 1.039 47 T CA 1.561 63.385 62.100 -0.460 0.000 1.142 47 T CB -0.432 68.168 68.868 -0.447 0.000 0.866 47 T HN 0.626 nan 8.240 nan 0.000 0.444 48 A N 1.477 124.079 122.820 -0.362 0.000 2.019 48 A HA -0.102 4.219 4.320 0.000 0.000 0.219 48 A C 2.285 179.773 177.584 -0.160 0.000 1.164 48 A CA 1.106 52.984 52.037 -0.264 0.000 0.644 48 A CB -0.271 18.638 19.000 -0.153 0.000 0.805 48 A HN 0.352 nan 8.150 nan 0.000 0.449 49 E N 0.137 120.210 120.200 -0.213 0.000 2.015 49 E HA -0.121 4.229 4.350 0.000 0.000 0.191 49 E C 2.467 178.834 176.600 -0.389 0.000 0.991 49 E CA 1.216 57.510 56.400 -0.178 0.000 0.802 49 E CB -0.843 28.812 29.700 -0.075 0.000 0.759 49 E HN 0.525 nan 8.360 nan 0.000 0.447 50 A N 1.008 123.235 122.820 -0.989 0.000 1.903 50 A HA -0.240 4.080 4.320 0.000 0.000 0.219 50 A C 2.194 179.588 177.584 -0.317 0.000 1.191 50 A CA 1.719 53.119 52.037 -1.061 0.000 0.638 50 A CB -1.233 17.225 19.000 -0.903 0.000 0.823 50 A HN 0.337 nan 8.150 nan 0.000 0.451 51 Y N -0.539 119.522 120.300 -0.399 0.000 2.097 51 Y HA -0.267 4.283 4.550 0.000 0.000 0.282 51 Y C 2.903 178.737 175.900 -0.111 0.000 1.152 51 Y CA 1.571 59.519 58.100 -0.253 0.000 1.136 51 Y CB -0.208 38.233 38.460 -0.031 0.000 0.975 51 Y HN 0.255 nan 8.280 nan 0.000 0.498 52 R N -0.988 119.594 120.500 0.136 0.000 2.083 52 R HA -0.240 4.100 4.340 0.000 0.000 0.237 52 R C 2.126 178.506 176.300 0.134 0.000 1.137 52 R CA 1.890 58.073 56.100 0.138 0.000 0.951 52 R CB -0.901 29.473 30.300 0.124 0.000 0.851 52 R HN 0.355 nan 8.270 nan 0.000 0.434 53 Y N 1.592 121.903 120.300 0.019 0.000 2.165 53 Y HA -0.270 4.280 4.550 0.000 0.000 0.286 53 Y C 2.360 178.278 175.900 0.030 0.000 1.155 53 Y CA 1.240 59.384 58.100 0.074 0.000 1.164 53 Y CB -0.543 38.042 38.460 0.209 0.000 0.978 53 Y HN 0.091 nan 8.280 nan 0.000 0.513 54 A N 0.106 122.839 122.820 -0.145 0.000 1.865 54 A HA -0.219 4.102 4.320 0.000 0.000 0.217 54 A C 2.020 179.562 177.584 -0.070 0.000 1.191 54 A CA 2.068 53.872 52.037 -0.388 0.000 0.623 54 A CB -0.957 17.118 19.000 -1.542 0.000 0.826 54 A HN 0.516 nan 8.150 nan 0.000 0.444 55 D N -0.095 120.351 120.400 0.077 0.000 2.104 55 D HA -0.162 4.478 4.640 0.000 0.000 0.194 55 D C 1.917 178.299 176.300 0.137 0.000 0.994 55 D CA 1.053 55.210 54.000 0.262 0.000 0.830 55 D CB -0.515 40.428 40.800 0.239 0.000 0.959 55 D HN 0.396 nan 8.370 nan 0.000 0.452 56 L N 0.014 121.260 121.223 0.038 0.000 2.042 56 L HA -0.199 4.141 4.340 0.000 0.000 0.210 56 L C 2.150 178.964 176.870 -0.094 0.000 1.076 56 L CA 0.963 55.789 54.840 -0.024 0.000 0.749 56 L CB -0.075 41.957 42.059 -0.045 0.000 0.893 56 L HN 0.067 nan 8.230 nan 0.000 0.432 57 L N -0.451 120.648 121.223 -0.206 0.000 2.240 57 L HA -0.018 4.322 4.340 0.000 0.000 0.211 57 L C 2.580 179.381 176.870 -0.116 0.000 1.106 57 L CA 1.525 56.192 54.840 -0.288 0.000 0.793 57 L CB -0.810 40.889 42.059 -0.600 0.000 0.927 57 L HN 0.187 nan 8.230 nan 0.000 0.446 58 A N -1.117 121.820 122.820 0.196 0.000 2.067 58 A HA -0.176 4.144 4.320 0.000 0.000 0.219 58 A C 2.232 179.916 177.584 0.166 0.000 1.158 58 A CA 1.062 53.307 52.037 0.347 0.000 0.661 58 A CB -0.383 18.916 19.000 0.499 0.000 0.801 58 A HN 0.356 nan 8.150 nan 0.000 0.452 59 K N -0.486 119.969 120.400 0.092 0.000 2.281 59 K HA -0.118 4.202 4.320 0.000 0.000 0.203 59 K C 1.583 178.206 176.600 0.038 0.000 1.046 59 K CA 1.673 57.994 56.287 0.057 0.000 0.938 59 K CB -0.148 32.372 32.500 0.033 0.000 0.737 59 K HN 0.606 nan 8.250 nan 0.000 0.458 60 V N -4.013 115.914 119.914 0.021 0.000 3.473 60 V HA 0.130 4.250 4.120 0.000 0.000 0.253 60 V C 0.591 176.702 176.094 0.029 0.000 1.340 60 V CA 0.153 62.459 62.300 0.010 0.000 1.103 60 V CB 0.137 31.946 31.823 -0.024 0.000 0.881 60 V HN 0.046 nan 8.190 nan 0.000 0.451 61 N N 1.621 120.344 118.700 0.038 0.000 2.280 61 N HA 0.546 5.286 4.740 0.000 0.000 0.192 61 N C 0.685 176.323 175.510 0.214 0.000 1.109 61 N CA 0.853 53.966 53.050 0.104 0.000 0.855 61 N CB 1.021 39.546 38.487 0.063 0.000 0.974 61 N HN 0.937 nan 8.380 nan 0.000 0.482 62 G N 0.609 109.533 108.800 0.207 0.000 2.603 62 G HA2 -0.191 3.769 3.960 0.000 0.000 0.686 62 G HA3 -0.191 3.769 3.960 0.000 0.000 0.686 62 G C -1.135 173.930 174.900 0.275 0.000 1.286 62 G CA -0.998 44.228 45.100 0.209 0.000 0.871 62 G HN 0.202 nan 8.290 nan 0.000 0.568 63 E N 0.320 120.601 120.200 0.135 0.000 2.413 63 E HA 0.338 4.688 4.350 0.000 0.000 0.263 63 E C 0.716 177.320 176.600 0.008 0.000 1.015 63 E CA 0.538 56.958 56.400 0.033 0.000 0.916 63 E CB 0.599 30.256 29.700 -0.071 0.000 0.947 63 E HN 0.588 nan 8.360 nan 0.000 0.440 64 W N 1.636 122.804 121.300 -0.220 0.000 2.639 64 W HA 0.591 5.252 4.660 0.000 0.000 0.347 64 W C -0.867 175.438 176.519 -0.357 0.000 1.067 64 W CA -0.954 56.103 57.345 -0.479 0.000 1.218 64 W CB 0.812 29.731 29.460 -0.901 0.000 1.393 64 W HN 0.511 nan 8.180 nan 0.000 0.557 65 T N -0.797 113.716 114.554 -0.069 0.000 2.901 65 T HA 0.827 5.177 4.350 0.000 0.000 0.293 65 T C -0.929 173.845 174.700 0.122 0.000 1.084 65 T CA -0.662 61.370 62.100 -0.113 0.000 1.008 65 T CB 1.802 70.587 68.868 -0.138 0.000 1.170 65 T HN 1.036 nan 8.240 nan 0.000 0.509 66 A N 0.764 123.640 122.820 0.094 0.000 2.594 66 A HA 0.769 5.089 4.320 0.000 0.000 0.291 66 A C -1.928 175.679 177.584 0.038 0.000 1.105 66 A CA -0.885 51.203 52.037 0.085 0.000 0.694 66 A CB 1.604 20.696 19.000 0.153 0.000 1.291 66 A HN 0.778 nan 8.150 nan 0.000 0.410 67 D N 1.435 121.851 120.400 0.027 0.000 2.505 67 D HA 0.484 5.125 4.640 0.000 0.000 0.250 67 D C -0.593 175.733 176.300 0.043 0.000 1.164 67 D CA -0.159 53.858 54.000 0.029 0.000 0.870 67 D CB 1.475 42.285 40.800 0.018 0.000 1.160 67 D HN 0.237 nan 8.370 nan 0.000 0.549 68 L N 1.877 123.136 121.223 0.060 0.000 2.416 68 L HA 0.568 4.908 4.340 0.000 0.000 0.262 68 L C 0.828 177.737 176.870 0.066 0.000 1.093 68 L CA -0.160 54.727 54.840 0.078 0.000 0.801 68 L CB 0.605 42.730 42.059 0.109 0.000 1.191 68 L HN 0.569 nan 8.230 nan 0.000 0.459 69 E N -0.811 119.435 120.200 0.076 0.000 2.417 69 E HA 0.173 4.523 4.350 0.000 0.000 0.280 69 E C -1.319 175.328 176.600 0.078 0.000 1.112 69 E CA -0.807 55.631 56.400 0.064 0.000 0.863 69 E CB 0.969 30.698 29.700 0.048 0.000 1.346 69 E HN 0.456 nan 8.360 nan 0.000 0.443 70 D N -0.018 120.421 120.400 0.064 0.000 2.746 70 D HA -0.183 4.457 4.640 0.000 0.000 0.236 70 D C 0.850 177.207 176.300 0.096 0.000 1.129 70 D CA 2.090 56.132 54.000 0.070 0.000 0.691 70 D CB -1.322 39.522 40.800 0.073 0.000 1.077 70 D HN 1.172 nan 8.370 nan 0.000 0.432 71 G N -1.059 107.787 108.800 0.077 0.000 2.168 71 G HA2 -0.129 3.831 3.960 0.000 0.000 0.263 71 G HA3 -0.129 3.831 3.960 0.000 0.000 0.263 71 G C 1.078 176.087 174.900 0.182 0.000 0.977 71 G CA 1.053 46.191 45.100 0.065 0.000 0.659 71 G HN 1.600 nan 8.290 nan 0.000 0.533 72 G N -1.132 107.807 108.800 0.231 0.000 2.154 72 G HA2 -0.220 3.740 3.960 0.000 0.000 0.186 72 G HA3 -0.220 3.740 3.960 0.000 0.000 0.186 72 G C 0.496 175.556 174.900 0.266 0.000 1.000 72 G CA 0.650 45.942 45.100 0.320 0.000 0.664 72 G HN 0.796 nan 8.290 nan 0.000 0.513 73 N N -0.170 118.668 118.700 0.230 0.000 2.314 73 N HA 0.238 4.978 4.740 0.000 0.000 0.200 73 N C -0.082 175.473 175.510 0.076 0.000 1.135 73 N CA 0.860 53.994 53.050 0.139 0.000 0.835 73 N CB 0.638 39.227 38.487 0.171 0.000 0.989 73 N HN 0.548 nan 8.380 nan 0.000 0.478 74 C N 0.863 120.207 119.300 0.074 0.000 2.752 74 C HA 0.540 5.000 4.460 0.000 0.000 0.360 74 C C -1.262 173.759 174.990 0.052 0.000 1.081 74 C CA -0.753 58.300 59.018 0.058 0.000 1.272 74 C CB 0.151 27.924 27.740 0.056 0.000 1.754 74 C HN 0.130 nan 8.230 nan 0.000 0.483 75 M N 4.804 124.428 119.600 0.040 0.000 2.393 75 M HA 0.419 4.899 4.480 0.000 0.000 0.316 75 M C -0.591 175.715 176.300 0.010 0.000 1.087 75 M CA -0.106 55.206 55.300 0.020 0.000 0.937 75 M CB 2.042 34.635 32.600 -0.013 0.000 1.668 75 M HN 0.696 nan 8.290 nan 0.000 0.438 76 N N 3.269 121.968 118.700 -0.002 0.000 2.706 76 N HA 0.372 5.112 4.740 0.000 0.000 0.240 76 N C -1.282 174.197 175.510 -0.051 0.000 1.039 76 N CA -0.406 52.638 53.050 -0.010 0.000 0.888 76 N CB 1.127 39.617 38.487 0.004 0.000 1.128 76 N HN 0.403 nan 8.380 nan 0.000 0.512 77 I N 2.554 123.062 120.570 -0.103 0.000 2.325 77 I HA 0.215 4.385 4.170 0.000 0.000 0.291 77 I C 0.248 176.204 176.117 -0.269 0.000 1.019 77 I CA -0.299 60.858 61.300 -0.238 0.000 1.302 77 I CB 0.689 38.444 38.000 -0.407 0.000 1.401 77 I HN 0.243 nan 8.210 nan 0.000 0.485 78 K N 6.381 126.620 120.400 -0.267 0.000 2.206 78 K HA 0.559 4.879 4.320 0.000 0.000 0.264 78 K C -1.202 175.203 176.600 -0.325 0.000 0.967 78 K CA -0.502 55.672 56.287 -0.188 0.000 0.844 78 K CB 1.783 34.240 32.500 -0.071 0.000 1.099 78 K HN 0.200 nan 8.250 nan 0.000 0.441 79 F N 1.049 120.942 119.950 -0.095 0.000 2.411 79 F HA 0.238 4.765 4.527 0.000 0.000 0.352 79 F C 1.277 177.089 175.800 0.020 0.000 1.123 79 F CA -0.614 57.369 58.000 -0.028 0.000 1.044 79 F CB 1.565 40.503 39.000 -0.103 0.000 1.135 79 F HN 0.722 nan 8.300 nan 0.000 0.461 80 A N 3.150 126.058 122.820 0.146 0.000 2.084 80 A HA 0.258 4.578 4.320 0.000 0.000 0.221 80 A C 1.551 179.210 177.584 0.125 0.000 1.161 80 A CA 1.367 53.462 52.037 0.097 0.000 0.653 80 A CB -1.264 17.766 19.000 0.049 0.000 0.802 80 A HN 1.408 nan 8.150 nan 0.000 0.457 81 G N -1.638 107.270 108.800 0.180 0.000 2.725 81 G HA2 0.172 4.132 3.960 0.000 0.000 0.220 81 G HA3 0.172 4.132 3.960 0.000 0.000 0.220 81 G C -0.033 174.928 174.900 0.102 0.000 1.357 81 G CA 0.345 45.536 45.100 0.152 0.000 0.866 81 G HN 1.518 nan 8.290 nan 0.000 0.548 82 K N 0.000 120.446 120.400 0.077 0.000 0.000 82 K HA 0.000 4.320 4.320 0.000 0.000 0.000 82 K CA 0.000 56.318 56.287 0.052 0.000 0.000 82 K CB 0.000 32.526 32.500 0.044 0.000 0.000 82 K HN 0.000 nan 8.250 nan 0.000 0.000