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 1nz0_1_C DATA FIRST_RESID 11 DATA SEQUENCE LRLRRDFLLI FKEGKSLQNE YFVVLFRKNG XDYSRLGIVV KRKFGKATRR DATA SEQUENCE NKLKRWVREI FRRNKGVIPK GFDIVVIPRK KLSEEFERVD FWTVREKLLN DATA SEQUENCE LLKRIEG 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.889 176.870 0.032 0.000 1.165 11 L CA 0.000 54.858 54.840 0.030 0.000 0.813 11 L CB 0.000 42.067 42.059 0.013 0.000 0.961 12 R N 5.169 125.694 120.500 0.041 0.000 2.891 12 R HA 0.280 4.620 4.340 0.000 0.000 0.248 12 R C 1.235 177.563 176.300 0.048 0.000 1.439 12 R CA -0.527 55.595 56.100 0.037 0.000 1.288 12 R CB -0.570 29.752 30.300 0.036 0.000 1.212 12 R HN 0.569 nan 8.270 nan 0.000 0.605 13 L N 1.856 123.104 121.223 0.042 0.000 2.013 13 L HA -0.244 4.096 4.340 0.000 0.000 0.212 13 L C 3.094 180.005 176.870 0.068 0.000 1.073 13 L CA 2.737 57.614 54.840 0.063 0.000 0.753 13 L CB -1.473 40.586 42.059 0.001 0.000 0.890 13 L HN 0.695 nan 8.230 nan 0.000 0.432 14 R N 0.001 120.515 120.500 0.025 0.000 2.139 14 R HA -0.198 4.143 4.340 0.000 0.000 0.243 14 R C 2.404 178.734 176.300 0.049 0.000 1.145 14 R CA 2.215 58.328 56.100 0.023 0.000 0.976 14 R CB -1.704 nan 30.300 nan 0.000 0.866 14 R HN 0.547 nan 8.270 nan 0.000 0.449 15 R N 0.454 120.985 120.500 0.052 0.000 2.075 15 R HA 0.050 4.390 4.340 0.000 0.000 0.220 15 R C 1.686 178.028 176.300 0.071 0.000 1.118 15 R CA 1.373 57.504 56.100 0.051 0.000 0.986 15 R CB -0.349 nan 30.300 nan 0.000 0.884 15 R HN 0.611 nan 8.270 nan 0.000 0.439 16 D N -1.460 118.996 120.400 0.094 0.000 2.469 16 D HA 0.107 4.747 4.640 0.000 0.000 0.213 16 D C 1.010 177.392 176.300 0.137 0.000 1.135 16 D CA -0.285 53.769 54.000 0.091 0.000 0.834 16 D CB 0.210 41.053 40.800 0.070 0.000 1.009 16 D HN 0.265 nan 8.370 nan 0.000 0.507 17 F N 1.966 121.930 119.950 0.022 0.000 2.095 17 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 17 F C 1.990 177.825 175.800 0.059 0.000 1.104 17 F CA 1.107 59.129 58.000 0.037 0.000 1.232 17 F CB -0.155 38.851 39.000 0.010 0.000 0.987 17 F HN -0.061 nan 8.300 nan 0.000 0.475 18 L N 0.041 121.260 121.223 -0.006 0.000 2.046 18 L HA -0.151 4.189 4.340 0.000 0.000 0.208 18 L C 2.212 179.051 176.870 -0.053 0.000 1.077 18 L CA 1.714 56.498 54.840 -0.093 0.000 0.747 18 L CB -1.191 40.865 42.059 -0.004 0.000 0.896 18 L HN 0.342 nan 8.230 nan 0.000 0.432 19 L N -0.516 120.697 121.223 -0.017 0.000 2.017 19 L HA -0.176 4.164 4.340 0.000 0.000 0.208 19 L C 2.325 179.175 176.870 -0.032 0.000 1.073 19 L CA 1.919 56.752 54.840 -0.012 0.000 0.745 19 L CB -0.517 41.545 42.059 0.004 0.000 0.894 19 L HN 0.310 nan 8.230 nan 0.000 0.432 20 I N -1.485 119.058 120.570 -0.044 0.000 2.315 20 I HA -0.285 3.886 4.170 0.000 0.000 0.248 20 I C 2.307 178.351 176.117 -0.122 0.000 1.117 20 I CA 1.405 62.667 61.300 -0.064 0.000 1.404 20 I CB -0.406 37.584 38.000 -0.017 0.000 1.071 20 I HN 0.281 nan 8.210 nan 0.000 0.419 21 F N 1.818 121.557 119.950 -0.352 0.000 2.146 21 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 21 F C 2.517 178.182 175.800 -0.225 0.000 1.096 21 F CA 1.737 59.520 58.000 -0.360 0.000 1.275 21 F CB -0.117 38.545 39.000 -0.564 0.000 1.008 21 F HN -0.173 nan 8.300 nan 0.000 0.480 22 K N -0.329 120.095 120.400 0.039 0.000 2.116 22 K HA -0.097 4.223 4.320 0.000 0.000 0.203 22 K C 1.381 177.930 176.600 -0.084 0.000 1.052 22 K CA 1.460 57.747 56.287 -0.000 0.000 0.952 22 K CB 0.068 32.598 32.500 0.050 0.000 0.729 22 K HN 0.229 nan 8.250 nan 0.000 0.446 23 E N -0.615 119.531 120.200 -0.090 0.000 2.465 23 E HA 0.105 4.455 4.350 0.000 0.000 0.209 23 E C 0.856 177.383 176.600 -0.121 0.000 0.951 23 E CA 0.098 56.447 56.400 -0.086 0.000 0.997 23 E CB 0.850 30.520 29.700 -0.051 0.000 1.025 23 E HN 0.293 nan 8.360 nan 0.000 0.500 24 G N 1.020 109.717 108.800 -0.172 0.000 2.510 24 G HA2 0.414 4.374 3.960 0.000 0.000 0.280 24 G HA3 0.414 4.374 3.960 0.000 0.000 0.280 24 G C -0.050 174.626 174.900 -0.373 0.000 1.386 24 G CA -0.383 44.571 45.100 -0.243 0.000 1.047 24 G HN -0.108 nan 8.290 nan 0.000 0.527 25 K N -1.329 118.681 120.400 -0.649 0.000 2.313 25 K HA 0.680 5.000 4.320 0.000 0.000 0.235 25 K C -0.918 175.149 176.600 -0.888 0.000 1.035 25 K CA -0.594 55.230 56.287 -0.771 0.000 0.868 25 K CB 2.027 33.990 32.500 -0.896 0.000 1.232 25 K HN 0.447 nan 8.250 nan 0.000 0.459 26 S N 0.528 115.930 115.700 -0.496 0.000 2.541 26 S HA 0.625 5.095 4.470 0.000 0.000 0.271 26 S C -1.732 172.894 174.600 0.045 0.000 1.133 26 S CA -0.760 57.331 58.200 -0.183 0.000 0.876 26 S CB 0.717 63.818 63.200 -0.165 0.000 1.105 26 S HN 0.477 nan 8.310 nan 0.000 0.470 27 L N 3.600 124.929 121.223 0.176 0.000 2.371 27 L HA 0.725 5.066 4.340 0.000 0.000 0.262 27 L C -0.725 176.211 176.870 0.109 0.000 1.006 27 L CA -0.682 54.243 54.840 0.141 0.000 0.818 27 L CB 2.179 44.327 42.059 0.149 0.000 1.354 27 L HN 0.836 nan 8.230 nan 0.000 0.415 28 Q N 1.131 120.981 119.800 0.083 0.000 2.482 28 Q HA 0.583 4.923 4.340 0.000 0.000 0.286 28 Q C -1.974 174.072 176.000 0.077 0.000 1.007 28 Q CA -0.976 54.886 55.803 0.098 0.000 0.801 28 Q CB 2.703 31.494 28.738 0.088 0.000 1.455 28 Q HN 0.683 nan 8.270 nan 0.000 0.398 29 N N -0.825 117.934 118.700 0.098 0.000 3.278 29 N HA 0.160 4.900 4.740 0.000 0.000 0.307 29 N C 0.409 175.940 175.510 0.034 0.000 1.551 29 N CA -0.299 52.779 53.050 0.047 0.000 0.794 29 N CB 0.263 38.771 38.487 0.035 0.000 1.770 29 N HN 0.695 nan 8.380 nan 0.000 0.612 30 E N -0.781 119.386 120.200 -0.055 0.000 2.209 30 E HA -0.213 4.137 4.350 0.000 0.000 0.196 30 E C 0.285 176.911 176.600 0.042 0.000 0.993 30 E CA 1.713 58.062 56.400 -0.086 0.000 0.819 30 E CB -0.476 29.063 29.700 -0.268 0.000 0.745 30 E HN 0.641 nan 8.360 nan 0.000 0.477 31 Y N -0.836 119.422 120.300 -0.070 0.000 2.498 31 Y HA 0.343 4.893 4.550 -0.000 0.000 0.259 31 Y C 0.359 175.937 175.900 -0.537 0.000 1.086 31 Y CA -0.736 57.187 58.100 -0.294 0.000 1.287 31 Y CB 0.500 38.744 38.460 -0.359 0.000 1.146 31 Y HN -0.148 nan 8.280 nan 0.000 0.523 32 F N -1.508 118.571 119.950 0.215 0.000 2.588 32 F HA 0.567 5.095 4.527 0.001 0.000 0.310 32 F C -0.587 175.275 175.800 0.103 0.000 1.082 32 F CA -1.718 56.366 58.000 0.141 0.000 0.929 32 F CB 1.547 40.615 39.000 0.113 0.000 1.254 32 F HN -0.575 nan 8.300 nan 0.000 0.455 33 V N 3.412 123.507 119.914 0.302 0.000 2.435 33 V HA 0.600 4.720 4.120 0.000 0.000 0.290 33 V C -0.681 175.535 176.094 0.205 0.000 1.030 33 V CA -0.766 61.657 62.300 0.204 0.000 0.881 33 V CB 1.781 33.701 31.823 0.161 0.000 0.983 33 V HN 0.518 nan 8.190 nan 0.000 0.445 34 V N 6.555 126.569 119.914 0.168 0.000 2.409 34 V HA 0.486 4.606 4.120 0.000 0.000 0.291 34 V C -0.216 176.001 176.094 0.205 0.000 1.020 34 V CA -0.473 61.923 62.300 0.160 0.000 0.848 34 V CB 1.644 33.533 31.823 0.110 0.000 0.990 34 V HN 0.622 nan 8.190 nan 0.000 0.430 35 L N 6.128 127.454 121.223 0.171 0.000 2.322 35 L HA 0.781 5.121 4.340 0.000 0.000 0.279 35 L C -0.617 176.368 176.870 0.192 0.000 1.036 35 L CA -0.445 54.435 54.840 0.067 0.000 0.807 35 L CB 1.389 43.456 42.059 0.014 0.000 1.226 35 L HN 0.737 nan 8.230 nan 0.000 0.433 36 F N 0.196 120.132 119.950 -0.023 0.000 2.678 36 F HA 0.775 5.302 4.527 0.000 0.000 0.308 36 F C -0.895 174.951 175.800 0.077 0.000 1.118 36 F CA -1.064 56.949 58.000 0.022 0.000 0.959 36 F CB 1.749 40.717 39.000 -0.052 0.000 1.305 36 F HN 0.367 nan 8.300 nan 0.000 0.443 37 R N 2.142 122.840 120.500 0.331 0.000 2.584 37 R HA 0.381 4.721 4.340 0.000 0.000 0.276 37 R C -1.370 175.109 176.300 0.297 0.000 1.046 37 R CA -0.940 55.296 56.100 0.226 0.000 0.906 37 R CB 2.185 32.524 30.300 0.065 0.000 1.215 37 R HN 0.916 nan 8.270 nan 0.000 0.449 38 K N 1.767 122.282 120.400 0.192 0.000 2.489 38 K HA -0.064 4.256 4.320 0.000 0.000 0.278 38 K C 0.537 177.070 176.600 -0.111 0.000 1.000 38 K CA 0.417 56.625 56.287 -0.132 0.000 1.012 38 K CB 0.422 32.841 32.500 -0.134 0.000 0.903 38 K HN 0.584 nan 8.250 nan 0.000 0.485 39 N N 2.170 120.755 118.700 -0.192 0.000 2.184 39 N HA 0.105 4.845 4.740 0.000 0.000 0.206 39 N C 0.387 175.801 175.510 -0.160 0.000 1.151 39 N CA 0.168 53.135 53.050 -0.138 0.000 0.878 39 N CB 0.752 39.158 38.487 -0.136 0.000 1.014 39 N HN 0.691 nan 8.380 nan 0.000 0.512 43 Y N -1.569 118.737 120.300 0.011 0.000 2.625 43 Y HA 0.842 5.392 4.550 0.000 0.000 0.338 43 Y C -0.699 175.255 175.900 0.089 0.000 1.123 43 Y CA -1.254 56.876 58.100 0.051 0.000 1.046 43 Y CB 1.129 39.622 38.460 0.055 0.000 1.299 43 Y HN -0.147 nan 8.280 nan 0.000 0.464 44 S N 1.087 116.989 115.700 0.337 0.000 2.681 44 S HA 0.737 5.207 4.470 0.000 0.000 0.299 44 S C -0.820 174.057 174.600 0.461 0.000 1.113 44 S CA -1.059 57.335 58.200 0.324 0.000 1.013 44 S CB 1.221 64.677 63.200 0.426 0.000 1.076 44 S HN 0.610 nan 8.310 nan 0.000 0.534 45 R N 0.552 121.200 120.500 0.246 0.000 2.744 45 R HA 0.623 4.964 4.340 0.000 0.000 0.279 45 R C -1.592 174.596 176.300 -0.187 0.000 0.977 45 R CA -0.696 55.473 56.100 0.115 0.000 0.906 45 R CB 1.853 32.226 30.300 0.121 0.000 1.197 45 R HN 0.479 nan 8.270 nan 0.000 0.463 46 L N 0.657 121.605 121.223 -0.459 0.000 2.386 46 L HA 0.777 5.117 4.340 0.000 0.000 0.271 46 L C -0.668 176.043 176.870 -0.266 0.000 0.993 46 L CA -0.331 54.172 54.840 -0.561 0.000 0.819 46 L CB 2.214 43.507 42.059 -1.276 0.000 1.294 46 L HN 0.797 nan 8.230 nan 0.000 0.414 47 G N 4.341 113.052 108.800 -0.148 0.000 2.574 47 G HA2 0.716 4.676 3.960 0.000 0.000 0.299 47 G HA3 0.716 4.676 3.960 0.000 0.000 0.299 47 G C -1.519 173.347 174.900 -0.056 0.000 1.298 47 G CA -0.566 44.492 45.100 -0.070 0.000 0.952 47 G HN 0.520 nan 8.290 nan 0.000 0.477 48 I N 0.422 120.961 120.570 -0.052 0.000 2.498 48 I HA 0.428 4.598 4.170 0.000 0.000 0.290 48 I C -0.743 175.331 176.117 -0.073 0.000 1.032 48 I CA -1.101 60.169 61.300 -0.050 0.000 1.073 48 I CB 2.532 40.501 38.000 -0.052 0.000 1.251 48 I HN 0.081 nan 8.210 nan 0.000 0.426 49 V N 6.776 126.650 119.914 -0.068 0.000 2.380 49 V HA 0.326 4.446 4.120 0.000 0.000 0.286 49 V C -0.239 175.787 176.094 -0.114 0.000 1.015 49 V CA -0.620 61.603 62.300 -0.128 0.000 0.834 49 V CB 1.801 33.508 31.823 -0.193 0.000 1.009 49 V HN 0.427 nan 8.190 nan 0.000 0.428 50 V N 5.379 125.201 119.914 -0.153 0.000 2.347 50 V HA 0.381 4.501 4.120 0.000 0.000 0.280 50 V C 0.392 176.416 176.094 -0.117 0.000 1.021 50 V CA -1.013 61.168 62.300 -0.199 0.000 0.847 50 V CB 1.387 33.025 31.823 -0.309 0.000 0.990 50 V HN 0.764 nan 8.190 nan 0.000 0.444 51 K N 3.018 123.383 120.400 -0.058 0.000 2.326 51 K HA 0.215 4.535 4.320 0.000 0.000 0.275 51 K C 1.055 177.665 176.600 0.018 0.000 1.018 51 K CA -0.449 55.830 56.287 -0.013 0.000 0.962 51 K CB 0.994 33.511 32.500 0.028 0.000 0.953 51 K HN 0.425 nan 8.250 nan 0.000 0.475 52 R N 2.671 123.169 120.500 -0.004 0.000 2.117 52 R HA -0.208 4.133 4.340 0.000 0.000 0.243 52 R C 1.678 177.993 176.300 0.025 0.000 1.143 52 R CA 2.037 58.138 56.100 0.002 0.000 0.968 52 R CB -0.130 30.161 30.300 -0.015 0.000 0.863 52 R HN 0.651 nan 8.270 nan 0.000 0.444 53 K N -1.214 119.203 120.400 0.028 0.000 2.360 53 K HA -0.159 4.161 4.320 0.000 0.000 0.201 53 K C 1.794 178.403 176.600 0.015 0.000 1.046 53 K CA 1.335 57.630 56.287 0.014 0.000 0.945 53 K CB -0.540 31.963 32.500 0.006 0.000 0.750 53 K HN 0.183 nan 8.250 nan 0.000 0.464 54 F N 1.750 121.642 119.950 -0.097 0.000 2.154 54 F HA -0.103 4.424 4.527 0.001 0.000 0.301 54 F C 1.038 176.732 175.800 -0.176 0.000 1.087 54 F CA 1.845 59.760 58.000 -0.142 0.000 1.274 54 F CB 0.051 38.951 39.000 -0.168 0.000 1.009 54 F HN 0.293 nan 8.300 nan 0.000 0.485 55 G N -0.724 108.054 108.800 -0.037 0.000 2.327 55 G HA2 0.159 4.119 3.960 0.000 0.000 0.291 55 G HA3 0.159 4.119 3.960 0.000 0.000 0.291 55 G C -1.354 173.524 174.900 -0.038 0.000 1.290 55 G CA -0.570 44.461 45.100 -0.116 0.000 0.857 55 G HN 0.344 nan 8.290 nan 0.000 0.520 56 K N -0.234 120.134 120.400 -0.054 0.000 2.276 56 K HA 0.596 4.917 4.320 0.000 0.000 0.259 56 K C 1.566 178.150 176.600 -0.027 0.000 1.001 56 K CA 0.443 56.710 56.287 -0.034 0.000 0.927 56 K CB 1.275 33.756 32.500 -0.032 0.000 0.969 56 K HN 1.079 nan 8.250 nan 0.000 0.490 57 A N 1.746 124.552 122.820 -0.024 0.000 1.915 57 A HA -0.276 4.044 4.320 0.000 0.000 0.220 57 A C 2.345 179.910 177.584 -0.032 0.000 1.198 57 A CA 2.819 54.840 52.037 -0.027 0.000 0.647 57 A CB -1.726 17.260 19.000 -0.023 0.000 0.825 57 A HN 1.000 nan 8.150 nan 0.000 0.456 58 T N -2.227 112.312 114.554 -0.026 0.000 2.788 58 T HA -0.191 4.160 4.350 0.000 0.000 0.268 58 T C 1.951 176.628 174.700 -0.039 0.000 1.044 58 T CA 1.512 63.596 62.100 -0.025 0.000 1.139 58 T CB -0.306 68.556 68.868 -0.010 0.000 0.867 58 T HN 0.554 nan 8.240 nan 0.000 0.454 59 R N 1.090 121.563 120.500 -0.045 0.000 2.075 59 R HA 0.067 4.407 4.340 0.000 0.000 0.232 59 R C 2.812 179.042 176.300 -0.116 0.000 1.126 59 R CA 0.891 56.938 56.100 -0.088 0.000 0.963 59 R CB -0.116 30.092 30.300 -0.153 0.000 0.858 59 R HN 0.397 nan 8.270 nan 0.000 0.435 60 R N 0.096 120.562 120.500 -0.058 0.000 2.081 60 R HA -0.066 4.275 4.340 0.000 0.000 0.235 60 R C 1.896 178.109 176.300 -0.146 0.000 1.131 60 R CA 1.543 57.572 56.100 -0.118 0.000 0.960 60 R CB -0.428 29.820 30.300 -0.086 0.000 0.856 60 R HN 0.298 nan 8.270 nan 0.000 0.436 61 N N 0.967 119.609 118.700 -0.097 0.000 2.188 61 N HA -0.146 4.594 4.740 0.000 0.000 0.184 61 N C 1.567 177.017 175.510 -0.101 0.000 1.018 61 N CA 1.062 54.065 53.050 -0.078 0.000 0.858 61 N CB -0.123 38.336 38.487 -0.047 0.000 0.989 61 N HN 0.240 nan 8.380 nan 0.000 0.426 62 K N 0.812 121.122 120.400 -0.149 0.000 2.057 62 K HA -0.032 4.288 4.320 0.000 0.000 0.207 62 K C 1.900 178.251 176.600 -0.416 0.000 1.049 62 K CA 0.613 56.716 56.287 -0.306 0.000 0.931 62 K CB -0.097 32.213 32.500 -0.317 0.000 0.714 62 K HN 0.048 nan 8.250 nan 0.000 0.440 63 L N 1.447 122.537 121.223 -0.222 0.000 2.017 63 L HA -0.192 4.148 4.340 0.000 0.000 0.208 63 L C 1.751 178.632 176.870 0.019 0.000 1.073 63 L CA 1.913 56.715 54.840 -0.063 0.000 0.745 63 L CB -0.498 41.444 42.059 -0.195 0.000 0.894 63 L HN 0.195 nan 8.230 nan 0.000 0.432 64 K N -0.440 119.931 120.400 -0.048 0.000 2.026 64 K HA -0.228 4.092 4.320 0.000 0.000 0.208 64 K C 2.156 178.806 176.600 0.083 0.000 1.048 64 K CA 1.679 57.967 56.287 0.001 0.000 0.929 64 K CB -0.248 32.230 32.500 -0.036 0.000 0.713 64 K HN 0.237 nan 8.250 nan 0.000 0.439 65 R N -0.000 120.549 120.500 0.083 0.000 2.094 65 R HA -0.193 4.147 4.340 0.000 0.000 0.239 65 R C 1.853 178.379 176.300 0.377 0.000 1.137 65 R CA 1.924 58.132 56.100 0.180 0.000 0.943 65 R CB -0.173 30.199 30.300 0.120 0.000 0.850 65 R HN 0.282 nan 8.270 nan 0.000 0.433 66 W N -0.079 121.354 121.300 0.222 0.000 2.381 66 W HA -0.071 4.589 4.660 0.000 0.000 0.301 66 W C 2.141 178.803 176.519 0.238 0.000 1.205 66 W CA 0.365 57.916 57.345 0.342 0.000 1.285 66 W CB -0.984 28.696 29.460 0.367 0.000 1.133 66 W HN -0.022 nan 8.180 nan 0.000 0.521 67 V N 0.911 121.047 119.914 0.370 0.000 2.343 67 V HA -0.265 3.855 4.120 0.000 0.000 0.247 67 V C 2.617 178.825 176.094 0.191 0.000 1.051 67 V CA 1.668 64.077 62.300 0.182 0.000 1.036 67 V CB -0.675 31.189 31.823 0.068 0.000 0.654 67 V HN 0.053 nan 8.190 nan 0.000 0.451 68 R N 0.167 120.786 120.500 0.198 0.000 2.081 68 R HA -0.172 4.168 4.340 0.000 0.000 0.235 68 R C 2.211 178.661 176.300 0.249 0.000 1.131 68 R CA 1.619 57.841 56.100 0.204 0.000 0.960 68 R CB -0.506 29.888 30.300 0.157 0.000 0.856 68 R HN 0.640 nan 8.270 nan 0.000 0.436 69 E N 0.387 120.750 120.200 0.272 0.000 2.077 69 E HA -0.139 4.211 4.350 0.000 0.000 0.193 69 E C 2.118 178.879 176.600 0.268 0.000 0.989 69 E CA 1.048 57.606 56.400 0.264 0.000 0.800 69 E CB -0.189 29.701 29.700 0.318 0.000 0.746 69 E HN 0.273 nan 8.360 nan 0.000 0.452 70 I N 0.355 121.098 120.570 0.288 0.000 2.226 70 I HA -0.259 3.911 4.170 0.000 0.000 0.245 70 I C 2.206 178.408 176.117 0.142 0.000 1.100 70 I CA 0.915 62.319 61.300 0.174 0.000 1.374 70 I CB -0.191 37.825 38.000 0.027 0.000 1.057 70 I HN 0.074 nan 8.210 nan 0.000 0.413 71 F N 1.681 121.655 119.950 0.040 0.000 2.075 71 F HA -0.207 4.320 4.527 0.000 0.000 0.297 71 F C 2.773 178.599 175.800 0.043 0.000 1.113 71 F CA 1.740 59.756 58.000 0.026 0.000 1.218 71 F CB -0.361 38.655 39.000 0.026 0.000 0.984 71 F HN -0.150 nan 8.300 nan 0.000 0.472 72 R N 0.337 120.851 120.500 0.023 0.000 2.073 72 R HA -0.153 4.188 4.340 0.000 0.000 0.234 72 R C 2.317 178.574 176.300 -0.073 0.000 1.134 72 R CA 1.796 57.867 56.100 -0.048 0.000 0.952 72 R CB -0.294 30.045 30.300 0.066 0.000 0.850 72 R HN 0.246 nan 8.270 nan 0.000 0.433 73 R N -0.319 120.181 120.500 -0.001 0.000 2.235 73 R HA 0.054 4.394 4.340 0.000 0.000 0.213 73 R C 0.598 176.886 176.300 -0.020 0.000 1.059 73 R CA 0.843 56.951 56.100 0.013 0.000 0.997 73 R CB 0.096 30.447 30.300 0.085 0.000 0.884 73 R HN 0.344 nan 8.270 nan 0.000 0.462 74 N N 0.316 118.972 118.700 -0.072 0.000 2.291 74 N HA 0.023 4.763 4.740 0.000 0.000 0.244 74 N C 0.479 175.887 175.510 -0.170 0.000 1.216 74 N CA -0.023 52.976 53.050 -0.086 0.000 0.879 74 N CB 0.914 39.367 38.487 -0.057 0.000 1.167 74 N HN 0.123 nan 8.380 nan 0.000 0.515 75 K N 1.086 121.334 120.400 -0.253 0.000 2.147 75 K HA -0.049 4.271 4.320 0.000 0.000 0.205 75 K C 1.817 178.310 176.600 -0.178 0.000 1.049 75 K CA 1.156 57.227 56.287 -0.360 0.000 0.936 75 K CB 0.008 32.263 32.500 -0.407 0.000 0.722 75 K HN 0.144 nan 8.250 nan 0.000 0.446 76 G N 0.232 108.967 108.800 -0.108 0.000 2.448 76 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 76 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 76 G C 1.197 176.072 174.900 -0.041 0.000 1.135 76 G CA 0.949 46.015 45.100 -0.058 0.000 0.784 76 G HN 0.316 nan 8.290 nan 0.000 0.543 77 V N -2.149 117.734 119.914 -0.052 0.000 3.578 77 V HA 0.492 4.612 4.120 0.000 0.000 0.290 77 V C 0.713 176.783 176.094 -0.040 0.000 1.376 77 V CA -0.538 61.739 62.300 -0.037 0.000 1.083 77 V CB -0.219 31.584 31.823 -0.034 0.000 0.911 77 V HN 0.127 nan 8.190 nan 0.000 0.433 78 I N 2.449 122.990 120.570 -0.048 0.000 2.365 78 I HA 0.431 4.601 4.170 0.000 0.000 0.291 78 I C -2.099 174.034 176.117 0.026 0.000 1.004 78 I CA -2.146 59.140 61.300 -0.024 0.000 1.311 78 I CB 1.480 39.472 38.000 -0.013 0.000 1.401 78 I HN 0.078 nan 8.210 nan 0.000 0.491 79 P HA -0.039 nan 4.420 nan 0.000 0.264 79 P C -0.989 176.463 177.300 0.254 0.000 1.179 79 P CA 0.104 63.274 63.100 0.117 0.000 0.763 79 P CB 0.330 32.053 31.700 0.037 0.000 0.806 80 K N 1.756 122.292 120.400 0.228 0.000 2.130 80 K HA 0.522 4.842 4.320 0.000 0.000 0.268 80 K C 1.089 177.721 176.600 0.053 0.000 0.983 80 K CA -0.076 56.310 56.287 0.165 0.000 0.893 80 K CB 0.942 33.498 32.500 0.093 0.000 1.066 80 K HN 0.749 nan 8.250 nan 0.000 0.450 81 G N 1.823 110.580 108.800 -0.073 0.000 2.140 81 G HA2 -0.206 3.754 3.960 0.000 0.000 0.211 81 G HA3 -0.206 3.754 3.960 0.000 0.000 0.211 81 G C -0.604 173.911 174.900 -0.642 0.000 1.013 81 G CA -0.451 44.428 45.100 -0.368 0.000 0.705 81 G HN 0.362 nan 8.290 nan 0.000 0.508 82 F N 0.304 120.260 119.950 0.011 0.000 2.546 82 F HA 0.564 5.092 4.527 0.000 0.000 0.320 82 F C -0.158 175.668 175.800 0.043 0.000 1.076 82 F CA -1.087 56.942 58.000 0.049 0.000 0.928 82 F CB 1.808 40.852 39.000 0.073 0.000 1.189 82 F HN -0.136 nan 8.300 nan 0.000 0.465 83 D N 3.163 123.689 120.400 0.211 0.000 2.249 83 D HA 0.488 5.128 4.640 0.000 0.000 0.246 83 D C -0.425 175.985 176.300 0.184 0.000 1.114 83 D CA 0.189 54.273 54.000 0.141 0.000 0.854 83 D CB 1.305 42.156 40.800 0.085 0.000 1.132 83 D HN 0.276 nan 8.370 nan 0.000 0.461 84 I N 1.749 122.381 120.570 0.102 0.000 2.465 84 I HA 0.315 4.486 4.170 0.000 0.000 0.291 84 I C -0.550 175.589 176.117 0.037 0.000 1.014 84 I CA -1.017 60.336 61.300 0.089 0.000 1.093 84 I CB 2.156 40.160 38.000 0.006 0.000 1.267 84 I HN -0.092 nan 8.210 nan 0.000 0.431 85 V N 6.756 126.728 119.914 0.096 0.000 2.409 85 V HA 0.380 4.500 4.120 0.000 0.000 0.291 85 V C -0.110 176.041 176.094 0.095 0.000 1.020 85 V CA -0.739 61.626 62.300 0.108 0.000 0.848 85 V CB 1.996 33.957 31.823 0.230 0.000 0.990 85 V HN 0.394 nan 8.190 nan 0.000 0.430 86 V N 6.612 126.548 119.914 0.038 0.000 2.394 86 V HA 0.504 4.624 4.120 0.000 0.000 0.282 86 V C -0.155 176.003 176.094 0.107 0.000 1.031 86 V CA -0.263 62.057 62.300 0.034 0.000 0.881 86 V CB 1.509 33.276 31.823 -0.094 0.000 0.982 86 V HN 0.713 nan 8.190 nan 0.000 0.451 87 I N 7.626 128.313 120.570 0.195 0.000 2.466 87 I HA 0.356 4.526 4.170 0.000 0.000 0.279 87 I C -2.361 173.899 176.117 0.239 0.000 1.033 87 I CA -1.941 59.464 61.300 0.176 0.000 1.123 87 I CB 2.134 40.245 38.000 0.184 0.000 1.237 87 I HN 0.423 nan 8.210 nan 0.000 0.460 88 P HA 0.180 nan 4.420 nan 0.000 0.271 88 P C -0.706 176.633 177.300 0.064 0.000 1.218 88 P CA -0.172 62.936 63.100 0.014 0.000 0.780 88 P CB 0.840 32.387 31.700 -0.255 0.000 0.901 89 R N 1.306 121.843 120.500 0.063 0.000 2.573 89 R HA 0.243 4.583 4.340 0.000 0.000 0.272 89 R C 1.675 178.060 176.300 0.142 0.000 1.009 89 R CA -0.805 55.362 56.100 0.112 0.000 1.059 89 R CB 0.817 31.175 30.300 0.097 0.000 1.112 89 R HN 0.461 nan 8.270 nan 0.000 0.517 90 K N 1.502 121.964 120.400 0.103 0.000 2.074 90 K HA -0.259 4.061 4.320 0.000 0.000 0.209 90 K C 1.719 178.338 176.600 0.031 0.000 1.048 90 K CA 1.863 58.180 56.287 0.050 0.000 0.926 90 K CB 0.067 32.587 32.500 0.034 0.000 0.713 90 K HN 0.221 nan 8.250 nan 0.000 0.444 91 K N 0.895 121.345 120.400 0.083 0.000 2.103 91 K HA -0.152 4.168 4.320 0.000 0.000 0.207 91 K C 1.925 178.601 176.600 0.126 0.000 1.048 91 K CA 1.136 57.497 56.287 0.123 0.000 0.930 91 K CB -0.400 32.207 32.500 0.179 0.000 0.716 91 K HN 0.196 nan 8.250 nan 0.000 0.444 92 L N 0.319 121.589 121.223 0.078 0.000 2.046 92 L HA -0.122 4.218 4.340 0.000 0.000 0.208 92 L C 2.235 179.052 176.870 -0.089 0.000 1.077 92 L CA 2.162 56.907 54.840 -0.160 0.000 0.747 92 L CB -1.231 40.692 42.059 -0.226 0.000 0.896 92 L HN 0.324 nan 8.230 nan 0.000 0.432 93 S N -0.669 114.867 115.700 -0.274 0.000 2.359 93 S HA -0.267 4.203 4.470 0.000 0.000 0.223 93 S C 1.920 176.335 174.600 -0.308 0.000 1.039 93 S CA 1.855 59.626 58.200 -0.716 0.000 1.042 93 S CB -0.367 62.369 63.200 -0.772 0.000 0.915 93 S HN 0.654 nan 8.310 nan 0.000 0.439 94 E N 0.190 120.302 120.200 -0.147 0.000 2.153 94 E HA -0.093 4.257 4.350 0.000 0.000 0.194 94 E C 1.618 178.209 176.600 -0.014 0.000 0.988 94 E CA 1.152 57.513 56.400 -0.067 0.000 0.811 94 E CB -0.045 29.643 29.700 -0.020 0.000 0.746 94 E HN 0.670 nan 8.360 nan 0.000 0.466 95 E N -0.488 119.720 120.200 0.015 0.000 2.476 95 E HA 0.012 4.362 4.350 0.000 0.000 0.196 95 E C 0.877 177.497 176.600 0.034 0.000 1.029 95 E CA -0.373 56.052 56.400 0.042 0.000 0.896 95 E CB 0.150 29.908 29.700 0.095 0.000 1.012 95 E HN 0.138 nan 8.360 nan 0.000 0.475 96 F N 2.456 122.327 119.950 -0.131 0.000 2.120 96 F HA -0.242 4.285 4.527 -0.000 0.000 0.300 96 F C 1.798 177.584 175.800 -0.023 0.000 1.095 96 F CA 1.745 59.678 58.000 -0.111 0.000 1.249 96 F CB 0.195 39.088 39.000 -0.178 0.000 0.995 96 F HN -0.020 nan 8.300 nan 0.000 0.480 97 E N -0.336 119.885 120.200 0.035 0.000 2.153 97 E HA -0.173 4.177 4.350 0.000 0.000 0.194 97 E C 2.044 178.621 176.600 -0.038 0.000 0.988 97 E CA 1.251 57.651 56.400 -0.001 0.000 0.811 97 E CB -0.206 29.513 29.700 0.032 0.000 0.746 97 E HN 0.414 nan 8.360 nan 0.000 0.466 98 R N 0.278 120.760 120.500 -0.031 0.000 2.297 98 R HA 0.097 4.437 4.340 0.000 0.000 0.197 98 R C 0.307 176.602 176.300 -0.008 0.000 0.943 98 R CA 0.270 56.370 56.100 0.000 0.000 1.038 98 R CB 0.231 30.550 30.300 0.032 0.000 0.957 98 R HN 0.094 nan 8.270 nan 0.000 0.484 99 V N 0.811 120.670 119.914 -0.093 0.000 2.383 99 V HA 0.270 4.390 4.120 0.000 0.000 0.275 99 V C -0.539 175.563 176.094 0.014 0.000 1.036 99 V CA -1.199 61.061 62.300 -0.067 0.000 0.889 99 V CB 1.182 32.886 31.823 -0.198 0.000 0.985 99 V HN 0.056 nan 8.190 nan 0.000 0.459 100 D N 3.969 124.405 120.400 0.060 0.000 2.478 100 D HA 0.205 4.845 4.640 0.000 0.000 0.263 100 D C 0.781 176.926 176.300 -0.260 0.000 1.153 100 D CA -0.915 53.100 54.000 0.024 0.000 1.038 100 D CB 0.821 41.655 40.800 0.057 0.000 1.120 100 D HN 0.430 nan 8.370 nan 0.000 0.564 101 F N -0.213 119.210 119.950 -0.877 0.000 2.126 101 F HA -0.118 4.410 4.527 0.000 0.000 0.299 101 F C 1.920 177.520 175.800 -0.333 0.000 1.096 101 F CA 1.372 58.669 58.000 -1.172 0.000 1.255 101 F CB -0.102 38.246 39.000 -1.086 0.000 0.997 101 F HN 0.521 nan 8.300 nan 0.000 0.479 102 W N 1.594 122.733 121.300 -0.269 0.000 2.363 102 W HA -0.240 4.420 4.660 0.000 0.000 0.296 102 W C 2.318 178.722 176.519 -0.191 0.000 1.212 102 W CA 2.255 59.471 57.345 -0.216 0.000 1.260 102 W CB -0.388 29.045 29.460 -0.045 0.000 1.131 102 W HN 0.214 nan 8.180 nan 0.000 0.530 103 T N -1.629 112.890 114.554 -0.058 0.000 2.812 103 T HA -0.165 4.185 4.350 0.000 0.000 0.264 103 T C 1.780 176.457 174.700 -0.038 0.000 1.042 103 T CA 1.383 63.464 62.100 -0.032 0.000 1.140 103 T CB -0.984 67.953 68.868 0.114 0.000 0.870 103 T HN -0.037 nan 8.240 nan 0.000 0.445 104 V N 1.699 121.584 119.914 -0.049 0.000 2.407 104 V HA -0.113 4.007 4.120 0.000 0.000 0.248 104 V C 3.028 179.044 176.094 -0.131 0.000 1.055 104 V CA 1.647 64.006 62.300 0.099 0.000 1.049 104 V CB -0.765 31.219 31.823 0.269 0.000 0.662 104 V HN 0.444 nan 8.190 nan 0.000 0.455 105 R N 0.149 120.334 120.500 -0.526 0.000 2.073 105 R HA -0.180 4.160 4.340 0.000 0.000 0.234 105 R C 2.268 178.261 176.300 -0.511 0.000 1.134 105 R CA 1.794 57.515 56.100 -0.631 0.000 0.952 105 R CB -0.196 29.512 30.300 -0.988 0.000 0.850 105 R HN 0.453 nan 8.270 nan 0.000 0.433 106 E N 0.732 120.571 120.200 -0.602 0.000 2.072 106 E HA -0.121 4.229 4.350 0.000 0.000 0.191 106 E C 1.934 178.410 176.600 -0.207 0.000 0.985 106 E CA 1.052 57.177 56.400 -0.457 0.000 0.801 106 E CB -0.103 29.302 29.700 -0.493 0.000 0.750 106 E HN 0.205 nan 8.360 nan 0.000 0.452 107 K N 0.266 120.625 120.400 -0.069 0.000 2.155 107 K HA -0.035 4.285 4.320 0.000 0.000 0.203 107 K C 2.135 178.802 176.600 0.111 0.000 1.052 107 K CA 0.301 56.640 56.287 0.088 0.000 0.948 107 K CB -0.306 32.358 32.500 0.273 0.000 0.728 107 K HN 0.114 nan 8.250 nan 0.000 0.448 108 L N 0.988 122.211 121.223 -0.001 0.000 2.068 108 L HA 0.006 4.346 4.340 0.000 0.000 0.204 108 L C 2.037 178.803 176.870 -0.174 0.000 1.076 108 L CA 1.273 55.976 54.840 -0.228 0.000 0.753 108 L CB -0.470 41.300 42.059 -0.481 0.000 0.910 108 L HN 0.012 nan 8.230 nan 0.000 0.439 109 L N -0.166 120.954 121.223 -0.173 0.000 2.131 109 L HA -0.208 4.132 4.340 0.000 0.000 0.210 109 L C 2.235 179.032 176.870 -0.122 0.000 1.092 109 L CA 0.955 55.706 54.840 -0.149 0.000 0.759 109 L CB -0.742 41.212 42.059 -0.175 0.000 0.903 109 L HN 0.384 nan 8.230 nan 0.000 0.435 110 N N 0.154 118.787 118.700 -0.111 0.000 2.137 110 N HA -0.183 4.557 4.740 0.000 0.000 0.190 110 N C 1.842 177.307 175.510 -0.076 0.000 1.017 110 N CA 1.321 54.322 53.050 -0.082 0.000 0.859 110 N CB -0.237 38.213 38.487 -0.062 0.000 1.002 110 N HN 0.323 nan 8.380 nan 0.000 0.428 111 L N 0.010 121.190 121.223 -0.071 0.000 2.102 111 L HA 0.040 4.380 4.340 0.000 0.000 0.202 111 L C 2.119 178.902 176.870 -0.145 0.000 1.076 111 L CA 0.429 55.224 54.840 -0.076 0.000 0.761 111 L CB -0.394 41.649 42.059 -0.028 0.000 0.921 111 L HN 0.087 nan 8.230 nan 0.000 0.444 112 L N 0.016 121.149 121.223 -0.150 0.000 2.079 112 L HA -0.226 4.114 4.340 0.000 0.000 0.210 112 L C 2.258 179.011 176.870 -0.196 0.000 1.081 112 L CA 1.470 56.204 54.840 -0.177 0.000 0.752 112 L CB -0.531 41.469 42.059 -0.097 0.000 0.896 112 L HN 0.219 nan 8.230 nan 0.000 0.433 113 K N -0.147 120.165 120.400 -0.146 0.000 2.504 113 K HA -0.043 4.277 4.320 0.000 0.000 0.195 113 K C 1.766 178.276 176.600 -0.151 0.000 1.036 113 K CA 0.527 56.736 56.287 -0.129 0.000 0.984 113 K CB 0.066 32.511 32.500 -0.092 0.000 0.788 113 K HN 0.232 nan 8.250 nan 0.000 0.488 114 R N 0.300 120.689 120.500 -0.186 0.000 2.334 114 R HA 0.216 4.556 4.340 0.000 0.000 0.216 114 R C 0.022 176.137 176.300 -0.309 0.000 0.905 114 R CA -0.154 55.836 56.100 -0.184 0.000 1.064 114 R CB 0.237 30.464 30.300 -0.122 0.000 1.046 114 R HN 0.086 nan 8.270 nan 0.000 0.508 115 I N 2.813 123.068 120.570 -0.525 0.000 2.618 115 I HA -0.077 4.093 4.170 0.000 0.000 0.284 115 I C 0.281 175.969 176.117 -0.715 0.000 1.146 115 I CA 0.914 61.616 61.300 -0.997 0.000 1.425 115 I CB 0.383 37.567 38.000 -1.359 0.000 1.383 115 I HN 0.225 nan 8.210 nan 0.000 0.562 116 E N 4.446 124.346 120.200 -0.499 0.000 2.430 116 E HA 0.595 4.945 4.350 0.000 0.000 0.279 116 E C -0.622 176.100 176.600 0.203 0.000 1.003 116 E CA -1.129 55.217 56.400 -0.090 0.000 0.801 116 E CB 1.119 30.823 29.700 0.007 0.000 1.313 116 E HN 0.512 nan 8.360 nan 0.000 0.459 117 G N 0.000 109.025 108.800 0.375 0.000 5.446 117 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 117 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 117 G CA 0.000 45.308 45.100 0.347 0.000 0.502 117 G HN 0.000 nan 8.290 nan 0.000 0.925