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 2ek6_1_D DATA FIRST_RESID 13 DATA SEQUENCE PTVIKVQNMP FTVSIDEILD FFYGYQVIPG SVCLKYNEKG MPTGEAMVAF DATA SEQUENCE ESRDEATAAV IDLNDRPIGS RKVKLSGP 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 13 P HA 0.000 nan 4.420 nan 0.000 0.000 13 P C 0.000 177.321 177.300 0.035 0.000 0.000 13 P CA 0.000 63.118 63.100 0.030 0.000 0.000 13 P CB 0.000 31.703 31.700 0.005 0.000 0.000 14 T N 1.062 115.656 114.554 0.067 0.000 2.791 14 T HA 0.561 4.911 4.350 -0.000 0.000 0.288 14 T C 0.014 174.764 174.700 0.085 0.000 0.999 14 T CA -0.386 61.754 62.100 0.067 0.000 0.952 14 T CB 0.892 69.801 68.868 0.069 0.000 0.938 14 T HN 0.445 nan 8.240 nan 0.000 0.444 15 V N 5.365 125.301 119.914 0.036 0.000 2.617 15 V HA 0.876 4.996 4.120 -0.000 0.000 0.298 15 V C -0.138 175.976 176.094 0.032 0.000 1.048 15 V CA -0.849 61.457 62.300 0.010 0.000 0.964 15 V CB 0.785 32.595 31.823 -0.022 0.000 1.004 15 V HN 0.977 nan 8.190 nan 0.000 0.466 16 I N 0.778 121.367 120.570 0.030 0.000 2.892 16 I HA 0.702 4.872 4.170 -0.000 0.000 0.306 16 I C -0.554 175.584 176.117 0.034 0.000 1.078 16 I CA -1.079 60.250 61.300 0.050 0.000 1.032 16 I CB 2.097 40.154 38.000 0.096 0.000 1.229 16 I HN 0.814 nan 8.210 nan 0.000 0.435 17 K N 3.443 123.870 120.400 0.045 0.000 2.138 17 K HA 0.685 5.004 4.320 -0.000 0.000 0.263 17 K C -1.567 175.072 176.600 0.065 0.000 0.965 17 K CA -0.670 55.639 56.287 0.036 0.000 0.868 17 K CB 1.867 34.378 32.500 0.018 0.000 1.083 17 K HN 0.632 nan 8.250 nan 0.000 0.443 18 V N 4.645 124.589 119.914 0.051 0.000 2.384 18 V HA 0.291 4.411 4.120 -0.000 0.000 0.287 18 V C -0.537 175.542 176.094 -0.024 0.000 1.020 18 V CA -0.696 61.630 62.300 0.044 0.000 0.850 18 V CB 1.257 33.120 31.823 0.067 0.000 0.987 18 V HN 0.835 nan 8.190 nan 0.000 0.436 19 Q N 2.776 122.556 119.800 -0.033 0.000 2.399 19 Q HA 0.491 4.831 4.340 -0.000 0.000 0.276 19 Q C 0.196 176.161 176.000 -0.059 0.000 1.098 19 Q CA -0.828 54.947 55.803 -0.047 0.000 0.827 19 Q CB 1.700 30.425 28.738 -0.023 0.000 1.386 19 Q HN 0.746 nan 8.270 nan 0.000 0.443 20 N N 0.227 118.895 118.700 -0.052 0.000 2.776 20 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 20 N C -1.273 174.207 175.510 -0.049 0.000 1.111 20 N CA 0.700 53.732 53.050 -0.030 0.000 0.711 20 N CB -0.647 37.830 38.487 -0.017 0.000 1.065 20 N HN 0.563 nan 8.380 nan 0.000 0.556 21 M N 0.441 119.989 119.600 -0.087 0.000 2.247 21 M HA 0.383 4.863 4.480 -0.000 0.000 0.326 21 M C -1.738 174.548 176.300 -0.023 0.000 1.134 21 M CA -1.443 53.797 55.300 -0.100 0.000 1.136 21 M CB 0.387 32.902 32.600 -0.142 0.000 1.454 21 M HN -0.007 nan 8.290 nan 0.000 0.467 22 P HA 0.029 nan 4.420 nan 0.000 0.272 22 P C 0.013 177.396 177.300 0.138 0.000 1.223 22 P CA -0.032 63.127 63.100 0.098 0.000 0.784 22 P CB 0.451 32.180 31.700 0.049 0.000 0.923 23 F N 0.203 120.119 119.950 -0.056 0.000 2.126 23 F HA -0.111 4.416 4.527 0.000 0.000 0.299 23 F C 1.792 177.556 175.800 -0.061 0.000 1.096 23 F CA 1.744 59.706 58.000 -0.064 0.000 1.255 23 F CB -1.344 37.625 39.000 -0.052 0.000 0.997 23 F HN 0.236 nan 8.300 nan 0.000 0.479 24 T N -0.578 114.059 114.554 0.139 0.000 2.997 24 T HA 0.502 4.852 4.350 -0.000 0.000 0.311 24 T C -0.491 174.223 174.700 0.023 0.000 1.079 24 T CA -0.449 61.687 62.100 0.061 0.000 0.982 24 T CB 0.385 69.287 68.868 0.058 0.000 1.032 24 T HN -0.049 nan 8.240 nan 0.000 0.581 25 V N 2.692 122.602 119.914 -0.008 0.000 2.680 25 V HA 0.745 4.865 4.120 -0.000 0.000 0.309 25 V C -0.029 176.061 176.094 -0.006 0.000 1.052 25 V CA -0.622 61.668 62.300 -0.016 0.000 0.908 25 V CB 2.274 34.068 31.823 -0.048 0.000 1.001 25 V HN 0.983 nan 8.190 nan 0.000 0.431 26 S N 4.670 120.374 115.700 0.008 0.000 2.654 26 S HA 0.445 4.915 4.470 -0.000 0.000 0.283 26 S C 0.917 175.536 174.600 0.031 0.000 1.180 26 S CA -0.791 57.422 58.200 0.021 0.000 1.021 26 S CB 1.129 64.345 63.200 0.027 0.000 1.018 26 S HN 0.615 nan 8.310 nan 0.000 0.532 27 I N 2.517 123.110 120.570 0.038 0.000 2.500 27 I HA -0.023 4.146 4.170 -0.000 0.000 0.252 27 I C 2.059 178.221 176.117 0.075 0.000 1.142 27 I CA 1.118 62.449 61.300 0.051 0.000 1.451 27 I CB -1.313 36.711 38.000 0.041 0.000 1.093 27 I HN 0.770 nan 8.210 nan 0.000 0.430 28 D N 1.194 121.634 120.400 0.066 0.000 2.144 28 D HA -0.206 4.434 4.640 -0.000 0.000 0.199 28 D C 1.995 178.353 176.300 0.098 0.000 0.984 28 D CA 1.405 55.452 54.000 0.078 0.000 0.834 28 D CB 0.205 41.040 40.800 0.058 0.000 0.955 28 D HN 0.366 nan 8.370 nan 0.000 0.465 29 E N -0.246 120.003 120.200 0.082 0.000 2.046 29 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 29 E C 2.402 179.083 176.600 0.135 0.000 0.982 29 E CA 0.702 57.154 56.400 0.088 0.000 0.800 29 E CB -0.009 29.720 29.700 0.049 0.000 0.756 29 E HN 0.428 nan 8.360 nan 0.000 0.449 30 I N 1.158 121.806 120.570 0.130 0.000 2.226 30 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 30 I C 2.366 178.713 176.117 0.384 0.000 1.100 30 I CA 1.024 62.445 61.300 0.202 0.000 1.374 30 I CB -0.237 37.859 38.000 0.161 0.000 1.057 30 I HN 0.106 nan 8.210 nan 0.000 0.413 31 L N 0.251 121.650 121.223 0.293 0.000 2.141 31 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 31 L C 2.075 179.159 176.870 0.356 0.000 1.094 31 L CA 1.476 56.510 54.840 0.323 0.000 0.763 31 L CB -0.564 41.611 42.059 0.193 0.000 0.908 31 L HN 0.266 nan 8.230 nan 0.000 0.437 32 D N -0.412 120.157 120.400 0.281 0.000 2.224 32 D HA -0.223 4.417 4.640 -0.000 0.000 0.205 32 D C 1.977 178.423 176.300 0.244 0.000 0.965 32 D CA 0.506 54.659 54.000 0.256 0.000 0.852 32 D CB 0.085 40.968 40.800 0.138 0.000 0.947 32 D HN 0.218 nan 8.370 nan 0.000 0.494 33 F N -0.080 119.907 119.950 0.062 0.000 2.186 33 F HA 0.007 4.535 4.527 0.000 0.000 0.299 33 F C 0.776 176.494 175.800 -0.136 0.000 1.090 33 F CA 0.971 58.902 58.000 -0.115 0.000 1.307 33 F CB -0.129 38.692 39.000 -0.299 0.000 1.019 33 F HN -0.111 nan 8.300 nan 0.000 0.489 34 F N 0.071 120.196 119.950 0.291 0.000 2.873 34 F HA 0.142 4.669 4.527 -0.000 0.000 0.289 34 F C -0.035 175.987 175.800 0.370 0.000 1.206 34 F CA -0.697 57.495 58.000 0.321 0.000 1.401 34 F CB -1.500 37.741 39.000 0.403 0.000 0.996 34 F HN -0.150 nan 8.300 nan 0.000 0.511 35 Y N 0.764 121.195 120.300 0.219 0.000 2.597 35 Y HA 0.329 4.879 4.550 -0.000 0.000 0.336 35 Y C 1.448 177.360 175.900 0.021 0.000 1.216 35 Y CA 0.914 59.084 58.100 0.116 0.000 1.463 35 Y CB 0.696 39.173 38.460 0.029 0.000 1.303 35 Y HN 0.448 nan 8.280 nan 0.000 0.576 36 G N 3.005 111.462 108.800 -0.571 0.000 2.234 36 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 36 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 36 G C -0.522 174.013 174.900 -0.607 0.000 0.987 36 G CA 0.289 45.031 45.100 -0.597 0.000 0.625 36 G HN 0.628 nan 8.290 nan 0.000 0.532 37 Y N 0.543 120.868 120.300 0.042 0.000 2.341 37 Y HA 0.644 5.194 4.550 0.000 0.000 0.338 37 Y C 0.567 176.640 175.900 0.290 0.000 0.965 37 Y CA -0.837 57.369 58.100 0.177 0.000 1.108 37 Y CB 1.652 40.283 38.460 0.284 0.000 1.180 37 Y HN 0.119 nan 8.280 nan 0.000 0.458 38 Q N 2.682 122.733 119.800 0.418 0.000 2.423 38 Q HA 0.316 4.656 4.340 -0.000 0.000 0.235 38 Q C -0.728 175.383 176.000 0.184 0.000 1.100 38 Q CA -0.420 55.543 55.803 0.268 0.000 0.908 38 Q CB 0.553 29.379 28.738 0.147 0.000 1.312 38 Q HN 0.484 nan 8.270 nan 0.000 0.497 39 V N 4.536 124.414 119.914 -0.061 0.000 2.572 39 V HA 0.034 4.154 4.120 -0.000 0.000 0.291 39 V C 0.613 176.554 176.094 -0.254 0.000 1.039 39 V CA -0.075 61.953 62.300 -0.452 0.000 1.055 39 V CB 0.521 32.173 31.823 -0.284 0.000 0.969 39 V HN 0.677 nan 8.190 nan 0.000 0.482 40 I N 7.107 127.490 120.570 -0.312 0.000 2.505 40 I HA 0.137 4.307 4.170 -0.000 0.000 0.287 40 I C -1.974 174.070 176.117 -0.122 0.000 1.104 40 I CA -1.448 59.758 61.300 -0.157 0.000 1.387 40 I CB 0.615 38.531 38.000 -0.140 0.000 1.404 40 I HN 0.445 nan 8.210 nan 0.000 0.528 41 P HA -0.088 nan 4.420 nan 0.000 0.255 41 P C 0.863 178.135 177.300 -0.046 0.000 1.161 41 P CA 1.025 64.098 63.100 -0.046 0.000 0.768 41 P CB 0.312 31.997 31.700 -0.025 0.000 0.746 42 G N 3.042 111.817 108.800 -0.043 0.000 2.199 42 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 42 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 42 G C 1.127 175.997 174.900 -0.050 0.000 0.982 42 G CA 0.445 45.524 45.100 -0.036 0.000 0.632 42 G HN 0.593 nan 8.290 nan 0.000 0.529 43 S N -0.590 115.061 115.700 -0.082 0.000 2.607 43 S HA 0.382 4.852 4.470 -0.000 0.000 0.224 43 S C 0.882 175.422 174.600 -0.100 0.000 0.969 43 S CA 0.695 58.836 58.200 -0.098 0.000 0.927 43 S CB 0.377 63.490 63.200 -0.146 0.000 0.772 43 S HN 0.938 nan 8.310 nan 0.000 0.533 44 V N 3.326 123.191 119.914 -0.081 0.000 2.387 44 V HA 0.298 4.418 4.120 -0.000 0.000 0.260 44 V C 0.640 176.720 176.094 -0.023 0.000 1.054 44 V CA -0.905 61.359 62.300 -0.058 0.000 0.967 44 V CB -0.787 31.017 31.823 -0.032 0.000 1.036 44 V HN 0.733 nan 8.190 nan 0.000 0.481 45 C N 5.868 125.158 119.300 -0.018 0.000 2.369 45 C HA 0.768 5.228 4.460 -0.000 0.000 0.322 45 C C -0.380 174.620 174.990 0.017 0.000 1.258 45 C CA -1.225 57.802 59.018 0.015 0.000 1.487 45 C CB 0.098 27.848 27.740 0.016 0.000 2.165 45 C HN 0.737 nan 8.230 nan 0.000 0.483 46 L N 3.797 125.044 121.223 0.040 0.000 2.331 46 L HA 0.406 4.746 4.340 -0.000 0.000 0.278 46 L C 0.547 177.406 176.870 -0.017 0.000 1.106 46 L CA -0.058 54.750 54.840 -0.054 0.000 0.824 46 L CB 0.506 42.478 42.059 -0.145 0.000 1.142 46 L HN 0.700 nan 8.230 nan 0.000 0.443 47 K N 3.077 123.413 120.400 -0.107 0.000 2.249 47 K HA 0.409 4.729 4.320 -0.000 0.000 0.280 47 K C -1.357 175.156 176.600 -0.145 0.000 1.033 47 K CA -0.456 55.819 56.287 -0.020 0.000 0.946 47 K CB 0.925 33.401 32.500 -0.040 0.000 1.005 47 K HN 0.260 nan 8.250 nan 0.000 0.469 48 Y N 1.243 121.507 120.300 -0.059 0.000 2.393 48 Y HA 0.109 4.658 4.550 -0.001 0.000 0.341 48 Y C 0.590 176.468 175.900 -0.038 0.000 0.988 48 Y CA -1.387 56.680 58.100 -0.054 0.000 1.078 48 Y CB 1.058 39.496 38.460 -0.036 0.000 1.203 48 Y HN 0.706 nan 8.280 nan 0.000 0.453 49 N N 0.840 119.596 118.700 0.094 0.000 2.262 49 N HA -0.039 4.701 4.740 -0.000 0.000 0.260 49 N C 0.771 176.326 175.510 0.074 0.000 1.305 49 N CA -0.088 53.000 53.050 0.062 0.000 0.913 49 N CB 0.497 39.011 38.487 0.046 0.000 1.116 49 N HN 0.634 nan 8.380 nan 0.000 0.512 50 E N -0.497 119.733 120.200 0.050 0.000 2.338 50 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 50 E C 0.557 177.181 176.600 0.041 0.000 1.007 50 E CA 1.193 57.616 56.400 0.039 0.000 0.849 50 E CB -0.370 29.348 29.700 0.028 0.000 0.774 50 E HN 0.659 nan 8.360 nan 0.000 0.506 51 K N 0.061 120.494 120.400 0.055 0.000 2.426 51 K HA 0.142 4.462 4.320 -0.000 0.000 0.193 51 K C 0.886 177.526 176.600 0.067 0.000 1.028 51 K CA 0.477 56.797 56.287 0.054 0.000 1.047 51 K CB 0.427 32.962 32.500 0.059 0.000 0.821 51 K HN 0.283 nan 8.250 nan 0.000 0.513 52 G N 1.389 110.243 108.800 0.090 0.000 2.132 52 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.234 52 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.234 52 G C 0.034 175.073 174.900 0.231 0.000 0.989 52 G CA -0.061 45.102 45.100 0.104 0.000 0.676 52 G HN 0.027 nan 8.290 nan 0.000 0.522 53 M N 0.654 120.390 119.600 0.227 0.000 2.644 53 M HA 0.482 4.962 4.480 -0.000 0.000 0.316 53 M C -2.144 174.182 176.300 0.044 0.000 1.200 53 M CA -2.746 52.676 55.300 0.203 0.000 0.944 53 M CB 1.114 33.800 32.600 0.143 0.000 1.691 53 M HN -0.034 nan 8.290 nan 0.000 0.471 54 P HA 0.068 nan 4.420 nan 0.000 0.271 54 P C 0.085 177.050 177.300 -0.560 0.000 1.233 54 P CA 0.296 63.050 63.100 -0.576 0.000 0.789 54 P CB 0.836 32.207 31.700 -0.550 0.000 0.951 55 T N -1.776 112.368 114.554 -0.682 0.000 3.087 55 T HA 0.340 4.690 4.350 -0.000 0.000 0.283 55 T C 1.016 175.259 174.700 -0.762 0.000 0.956 55 T CA 0.613 62.343 62.100 -0.617 0.000 0.894 55 T CB -0.894 67.821 68.868 -0.256 0.000 1.160 55 T HN 0.703 nan 8.240 nan 0.000 0.532 56 G N 1.657 109.948 108.800 -0.847 0.000 2.137 56 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.237 56 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.237 56 G C -0.368 174.363 174.900 -0.282 0.000 1.002 56 G CA 0.225 45.012 45.100 -0.522 0.000 0.702 56 G HN 0.597 nan 8.290 nan 0.000 0.515 57 E N -0.526 119.509 120.200 -0.276 0.000 2.272 57 E HA 0.729 5.079 4.350 -0.000 0.000 0.269 57 E C -0.042 176.470 176.600 -0.146 0.000 0.877 57 E CA -0.213 56.088 56.400 -0.166 0.000 0.755 57 E CB 2.163 31.787 29.700 -0.127 0.000 1.192 57 E HN 0.860 nan 8.360 nan 0.000 0.422 58 A N 2.820 125.588 122.820 -0.087 0.000 2.566 58 A HA 0.771 5.091 4.320 -0.000 0.000 0.292 58 A C -1.204 176.366 177.584 -0.024 0.000 1.112 58 A CA -0.770 51.233 52.037 -0.057 0.000 0.707 58 A CB 1.482 20.453 19.000 -0.048 0.000 1.302 58 A HN 0.458 nan 8.150 nan 0.000 0.409 59 M N 0.932 120.516 119.600 -0.026 0.000 2.508 59 M HA 0.685 5.165 4.480 -0.000 0.000 0.327 59 M C -0.954 175.302 176.300 -0.074 0.000 1.160 59 M CA -0.684 54.596 55.300 -0.033 0.000 0.980 59 M CB 1.322 33.905 32.600 -0.029 0.000 1.693 59 M HN 0.454 nan 8.290 nan 0.000 0.452 60 V N 0.752 120.592 119.914 -0.123 0.000 2.932 60 V HA 0.884 5.004 4.120 -0.000 0.000 0.307 60 V C -0.666 175.239 176.094 -0.314 0.000 1.147 60 V CA -1.033 61.106 62.300 -0.269 0.000 0.951 60 V CB 1.912 33.466 31.823 -0.448 0.000 1.031 60 V HN 1.017 nan 8.190 nan 0.000 0.426 61 A N 2.905 125.469 122.820 -0.427 0.000 2.386 61 A HA 1.041 5.361 4.320 -0.000 0.000 0.308 61 A C -1.523 175.659 177.584 -0.669 0.000 1.128 61 A CA -0.472 51.354 52.037 -0.351 0.000 0.789 61 A CB 1.540 20.437 19.000 -0.171 0.000 1.325 61 A HN 0.649 nan 8.150 nan 0.000 0.437 62 F N -0.736 119.168 119.950 -0.077 0.000 2.613 62 F HA 0.410 4.937 4.527 -0.000 0.000 0.310 62 F C 1.162 176.943 175.800 -0.032 0.000 1.085 62 F CA -0.620 57.348 58.000 -0.053 0.000 0.945 62 F CB 1.971 40.941 39.000 -0.050 0.000 1.298 62 F HN 0.651 nan 8.300 nan 0.000 0.455 63 E N -0.027 120.275 120.200 0.170 0.000 2.046 63 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 63 E C 0.664 177.318 176.600 0.089 0.000 0.982 63 E CA 0.714 57.168 56.400 0.090 0.000 0.800 63 E CB -0.134 29.605 29.700 0.065 0.000 0.756 63 E HN 0.308 nan 8.360 nan 0.000 0.449 64 S N 0.439 116.203 115.700 0.106 0.000 2.499 64 S HA 0.187 4.657 4.470 -0.000 0.000 0.279 64 S C 0.853 175.475 174.600 0.037 0.000 1.219 64 S CA -0.522 57.712 58.200 0.056 0.000 1.062 64 S CB 1.596 64.817 63.200 0.033 0.000 0.978 64 S HN 0.147 nan 8.310 nan 0.000 0.489 65 R N 2.931 123.441 120.500 0.016 0.000 2.200 65 R HA 0.024 4.364 4.340 -0.000 0.000 0.208 65 R C 0.464 176.741 176.300 -0.039 0.000 1.033 65 R CA 1.439 57.537 56.100 -0.003 0.000 1.000 65 R CB -0.174 30.129 30.300 0.005 0.000 0.906 65 R HN 0.607 nan 8.270 nan 0.000 0.462 66 D N 0.340 120.718 120.400 -0.036 0.000 2.194 66 D HA -0.138 4.502 4.640 -0.000 0.000 0.204 66 D C 1.483 177.732 176.300 -0.085 0.000 0.964 66 D CA 1.034 55.007 54.000 -0.044 0.000 0.846 66 D CB 0.098 40.884 40.800 -0.023 0.000 0.962 66 D HN 0.390 nan 8.370 nan 0.000 0.490 67 E N -0.085 120.045 120.200 -0.116 0.000 2.216 67 E HA -0.022 4.328 4.350 -0.000 0.000 0.192 67 E C 1.808 178.072 176.600 -0.560 0.000 0.988 67 E CA 0.582 56.847 56.400 -0.225 0.000 0.834 67 E CB 0.130 29.733 29.700 -0.161 0.000 0.772 67 E HN 0.207 nan 8.360 nan 0.000 0.479 68 A N 0.199 122.740 122.820 -0.464 0.000 1.874 68 A HA -0.067 4.253 4.320 -0.000 0.000 0.214 68 A C 2.341 179.759 177.584 -0.276 0.000 1.189 68 A CA 1.521 53.263 52.037 -0.491 0.000 0.615 68 A CB -0.801 18.158 19.000 -0.068 0.000 0.830 68 A HN 0.262 nan 8.150 nan 0.000 0.443 69 T N 0.737 115.196 114.554 -0.158 0.000 2.665 69 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 69 T C 2.184 176.811 174.700 -0.121 0.000 1.035 69 T CA 1.931 63.972 62.100 -0.098 0.000 1.151 69 T CB -0.503 68.329 68.868 -0.060 0.000 0.862 69 T HN 0.587 nan 8.240 nan 0.000 0.438 70 A N 1.336 124.068 122.820 -0.148 0.000 1.902 70 A HA 0.162 4.482 4.320 -0.000 0.000 0.217 70 A C 2.669 180.109 177.584 -0.240 0.000 1.181 70 A CA 1.866 53.831 52.037 -0.120 0.000 0.623 70 A CB -1.135 17.843 19.000 -0.037 0.000 0.818 70 A HN 0.519 nan 8.150 nan 0.000 0.443 71 A N -0.420 122.107 122.820 -0.489 0.000 1.883 71 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 71 A C 2.252 179.674 177.584 -0.270 0.000 1.186 71 A CA 1.966 53.558 52.037 -0.742 0.000 0.624 71 A CB -1.038 17.521 19.000 -0.735 0.000 0.822 71 A HN 0.403 nan 8.150 nan 0.000 0.444 72 V N 0.412 120.251 119.914 -0.126 0.000 2.233 72 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 72 V C 2.443 178.526 176.094 -0.019 0.000 1.050 72 V CA 2.181 64.477 62.300 -0.007 0.000 1.010 72 V CB -0.804 31.019 31.823 0.001 0.000 0.637 72 V HN 0.596 nan 8.190 nan 0.000 0.444 73 I N 0.614 121.160 120.570 -0.041 0.000 2.248 73 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 73 I C 2.014 178.120 176.117 -0.018 0.000 1.107 73 I CA 1.809 63.096 61.300 -0.022 0.000 1.373 73 I CB -0.527 37.460 38.000 -0.022 0.000 1.055 73 I HN 0.411 nan 8.210 nan 0.000 0.418 74 D N 0.158 120.532 120.400 -0.043 0.000 2.327 74 D HA 0.075 4.715 4.640 -0.000 0.000 0.205 74 D C 1.869 178.142 176.300 -0.046 0.000 0.989 74 D CA 0.844 54.832 54.000 -0.021 0.000 0.873 74 D CB 0.305 41.128 40.800 0.038 0.000 0.955 74 D HN 0.354 nan 8.370 nan 0.000 0.515 75 L N 0.230 121.405 121.223 -0.079 0.000 2.858 75 L HA 0.137 4.477 4.340 -0.000 0.000 0.251 75 L C 0.712 177.633 176.870 0.085 0.000 1.149 75 L CA -0.269 54.505 54.840 -0.110 0.000 0.955 75 L CB 0.322 42.171 42.059 -0.351 0.000 1.289 75 L HN -0.122 nan 8.230 nan 0.000 0.542 76 N N 1.242 119.988 118.700 0.077 0.000 2.513 76 N HA -0.062 4.678 4.740 -0.000 0.000 0.268 76 N C -0.173 175.390 175.510 0.089 0.000 1.180 76 N CA 0.712 53.824 53.050 0.102 0.000 0.948 76 N CB 0.831 39.357 38.487 0.064 0.000 1.083 76 N HN 0.094 nan 8.380 nan 0.000 0.455 77 D N 0.548 121.005 120.400 0.096 0.000 3.099 77 D HA -0.151 4.489 4.640 -0.000 0.000 0.213 77 D C -0.461 175.894 176.300 0.092 0.000 1.121 77 D CA 0.751 54.794 54.000 0.071 0.000 0.951 77 D CB -0.651 40.176 40.800 0.046 0.000 1.102 77 D HN 0.643 nan 8.370 nan 0.000 0.423 78 R N 0.433 121.035 120.500 0.170 0.000 2.536 78 R HA 0.508 4.848 4.340 -0.000 0.000 0.279 78 R C -2.203 174.247 176.300 0.250 0.000 1.001 78 R CA -1.398 54.819 56.100 0.195 0.000 1.027 78 R CB 1.116 31.515 30.300 0.164 0.000 1.096 78 R HN 0.024 nan 8.270 nan 0.000 0.502 79 P HA 0.219 nan 4.420 nan 0.000 0.278 79 P C -0.635 176.736 177.300 0.118 0.000 1.238 79 P CA -0.002 63.162 63.100 0.106 0.000 0.794 79 P CB 1.039 32.778 31.700 0.065 0.000 0.955 80 I N 1.626 122.181 120.570 -0.026 0.000 2.503 80 I HA 0.338 4.508 4.170 -0.000 0.000 0.282 80 I C 1.060 177.155 176.117 -0.036 0.000 1.059 80 I CA -0.128 61.129 61.300 -0.073 0.000 1.081 80 I CB 1.223 39.053 38.000 -0.283 0.000 1.210 80 I HN 0.703 nan 8.210 nan 0.000 0.450 81 G N 5.266 114.067 108.800 0.001 0.000 2.609 81 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.288 81 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.288 81 G C 0.579 175.483 174.900 0.006 0.000 1.211 81 G CA 0.605 45.707 45.100 0.003 0.000 0.963 81 G HN 0.758 nan 8.290 nan 0.000 0.541 82 S N 0.266 115.966 115.700 0.001 0.000 2.629 82 S HA 0.540 5.010 4.470 -0.000 0.000 0.236 82 S C 0.617 175.217 174.600 0.001 0.000 1.010 82 S CA 0.347 58.550 58.200 0.004 0.000 0.981 82 S CB 0.579 63.781 63.200 0.003 0.000 0.919 82 S HN 0.810 nan 8.310 nan 0.000 0.514 83 R N 1.134 121.628 120.500 -0.010 0.000 2.562 83 R HA 0.494 4.834 4.340 -0.000 0.000 0.298 83 R C -1.212 175.073 176.300 -0.024 0.000 0.961 83 R CA -0.717 55.375 56.100 -0.014 0.000 0.881 83 R CB 1.311 31.601 30.300 -0.016 0.000 1.159 83 R HN 0.050 nan 8.270 nan 0.000 0.450 84 K N 1.961 122.357 120.400 -0.007 0.000 2.220 84 K HA 0.139 4.459 4.320 -0.000 0.000 0.283 84 K C -0.310 176.279 176.600 -0.018 0.000 1.098 84 K CA -0.215 56.074 56.287 0.004 0.000 0.928 84 K CB 0.777 33.289 32.500 0.019 0.000 1.214 84 K HN 0.242 nan 8.250 nan 0.000 0.442 85 V N 3.629 123.506 119.914 -0.062 0.000 2.740 85 V HA -0.017 4.103 4.120 -0.000 0.000 0.303 85 V C 0.187 176.270 176.094 -0.019 0.000 1.054 85 V CA -0.087 62.154 62.300 -0.099 0.000 1.106 85 V CB 0.714 32.358 31.823 -0.298 0.000 0.957 85 V HN 0.568 nan 8.190 nan 0.000 0.486 86 K N 4.852 125.246 120.400 -0.011 0.000 2.253 86 K HA 0.551 4.871 4.320 -0.000 0.000 0.277 86 K C -1.007 175.618 176.600 0.041 0.000 1.053 86 K CA -0.213 56.086 56.287 0.020 0.000 0.892 86 K CB 0.861 33.368 32.500 0.013 0.000 1.102 86 K HN 0.314 nan 8.250 nan 0.000 0.469 87 L N 2.130 123.399 121.223 0.077 0.000 2.325 87 L HA 0.600 4.940 4.340 -0.000 0.000 0.279 87 L C 0.174 177.092 176.870 0.079 0.000 1.054 87 L CA 0.268 55.178 54.840 0.116 0.000 0.804 87 L CB 1.422 43.591 42.059 0.183 0.000 1.200 87 L HN 0.889 nan 8.230 nan 0.000 0.436 88 S N 0.502 116.247 115.700 0.075 0.000 2.636 88 S HA 0.934 5.404 4.470 -0.000 0.000 0.266 88 S C -0.470 174.156 174.600 0.044 0.000 1.147 88 S CA -0.171 58.057 58.200 0.048 0.000 0.815 88 S CB 1.254 64.475 63.200 0.034 0.000 1.119 88 S HN 1.651 nan 8.310 nan 0.000 0.470 89 G N 0.677 109.494 108.800 0.029 0.000 2.555 89 G HA2 0.280 4.240 3.960 -0.000 0.000 0.686 89 G HA3 0.280 4.240 3.960 -0.000 0.000 0.686 89 G C -3.207 171.704 174.900 0.019 0.000 1.275 89 G CA -0.264 44.851 45.100 0.025 0.000 0.871 89 G HN 0.942 nan 8.290 nan 0.000 0.603 90 P HA 0.000 nan 4.420 nan 0.000 0.216 90 P CA 0.000 63.110 63.100 0.017 0.000 0.800 90 P CB 0.000 31.711 31.700 0.018 0.000 0.726