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 3oaq_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNAXXXXR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.019 0.000 1.274 1 A CA 0.000 52.052 52.037 0.025 0.000 0.836 1 A CB 0.000 19.020 19.000 0.034 0.000 0.831 2 K N 0.313 120.722 120.400 0.015 0.000 6.195 2 K HA -0.195 4.125 4.320 -0.000 0.000 0.682 2 K C 0.820 177.426 176.600 0.010 0.000 1.565 2 K CA 0.820 57.113 56.287 0.012 0.000 1.637 2 K CB -0.546 31.960 32.500 0.011 0.000 1.930 2 K HN 0.783 nan 8.250 nan 0.000 0.344 3 Q N 1.368 121.173 119.800 0.010 0.000 2.084 3 Q HA -0.277 4.063 4.340 -0.000 0.000 0.215 3 Q C 1.760 177.764 176.000 0.007 0.000 1.020 3 Q CA 2.865 58.673 55.803 0.009 0.000 0.887 3 Q CB -0.342 28.401 28.738 0.008 0.000 0.975 3 Q HN 0.658 nan 8.270 nan 0.000 0.413 4 S N -1.415 114.289 115.700 0.005 0.000 2.359 4 S HA -0.210 4.260 4.470 -0.000 0.000 0.222 4 S C 1.782 176.382 174.600 0.001 0.000 1.038 4 S CA 1.797 59.999 58.200 0.003 0.000 1.051 4 S CB -0.269 62.933 63.200 0.003 0.000 0.944 4 S HN 0.431 nan 8.310 nan 0.000 0.433 5 M N 1.038 120.639 119.600 0.002 0.000 2.337 5 M HA -0.103 4.377 4.480 -0.000 0.000 0.261 5 M C 2.014 178.313 176.300 -0.003 0.000 1.067 5 M CA 1.501 56.800 55.300 -0.001 0.000 1.074 5 M CB -1.066 31.536 32.600 0.003 0.000 1.395 5 M HN 0.432 nan 8.290 nan 0.000 0.431 6 K N 0.029 120.430 120.400 0.002 0.000 2.044 6 K HA 0.055 4.375 4.320 -0.000 0.000 0.204 6 K C 1.975 178.575 176.600 -0.000 0.000 1.045 6 K CA 1.112 57.401 56.287 0.002 0.000 0.951 6 K CB -0.058 32.447 32.500 0.009 0.000 0.738 6 K HN 0.148 nan 8.250 nan 0.000 0.443 7 A N 1.449 124.270 122.820 0.002 0.000 2.019 7 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 7 A C 1.991 179.574 177.584 -0.003 0.000 1.164 7 A CA 1.297 53.335 52.037 0.001 0.000 0.644 7 A CB -0.507 18.496 19.000 0.004 0.000 0.805 7 A HN 0.332 nan 8.150 nan 0.000 0.449 8 R N -0.842 119.655 120.500 -0.006 0.000 2.117 8 R HA -0.205 4.135 4.340 -0.000 0.000 0.243 8 R C 2.122 178.411 176.300 -0.017 0.000 1.143 8 R CA 1.763 57.857 56.100 -0.011 0.000 0.968 8 R CB -0.208 30.084 30.300 -0.013 0.000 0.863 8 R HN 0.676 nan 8.270 nan 0.000 0.444 9 E N -0.006 120.183 120.200 -0.020 0.000 2.285 9 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 9 E C 1.700 178.287 176.600 -0.021 0.000 0.997 9 E CA 0.447 56.830 56.400 -0.030 0.000 0.845 9 E CB 0.315 29.992 29.700 -0.037 0.000 0.782 9 E HN 0.058 nan 8.360 nan 0.000 0.491 10 V N 0.917 120.825 119.914 -0.010 0.000 2.358 10 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 10 V C 2.342 178.436 176.094 -0.000 0.000 1.047 10 V CA 1.960 64.258 62.300 -0.003 0.000 1.035 10 V CB -0.422 31.402 31.823 0.003 0.000 0.658 10 V HN 0.230 nan 8.190 nan 0.000 0.452 11 K N -0.059 120.341 120.400 -0.000 0.000 2.155 11 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 11 K C 2.379 178.982 176.600 0.004 0.000 1.052 11 K CA 0.930 57.221 56.287 0.007 0.000 0.948 11 K CB 0.008 32.512 32.500 0.007 0.000 0.728 11 K HN 0.374 nan 8.250 nan 0.000 0.448 12 R N -0.039 120.453 120.500 -0.013 0.000 2.062 12 R HA -0.039 4.301 4.340 -0.000 0.000 0.229 12 R C 2.247 178.531 176.300 -0.027 0.000 1.128 12 R CA 1.107 57.189 56.100 -0.030 0.000 0.960 12 R CB -0.302 29.968 30.300 -0.049 0.000 0.855 12 R HN 0.021 nan 8.270 nan 0.000 0.432 13 V N 1.366 121.266 119.914 -0.022 0.000 2.490 13 V HA -0.237 3.883 4.120 -0.000 0.000 0.250 13 V C 2.331 178.429 176.094 0.006 0.000 1.061 13 V CA 1.819 64.111 62.300 -0.014 0.000 1.064 13 V CB -0.518 31.297 31.823 -0.013 0.000 0.670 13 V HN 0.388 nan 8.190 nan 0.000 0.461 14 A N 0.133 122.960 122.820 0.012 0.000 1.824 14 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 14 A C 2.114 179.726 177.584 0.047 0.000 1.209 14 A CA 1.852 53.904 52.037 0.025 0.000 0.614 14 A CB -0.787 18.227 19.000 0.024 0.000 0.852 14 A HN 0.433 nan 8.150 nan 0.000 0.447 15 L N -0.359 120.903 121.223 0.065 0.000 2.137 15 L HA -0.280 4.060 4.340 -0.000 0.000 0.213 15 L C 2.918 179.875 176.870 0.145 0.000 1.085 15 L CA 1.078 55.998 54.840 0.134 0.000 0.760 15 L CB -0.633 41.498 42.059 0.121 0.000 0.893 15 L HN 0.486 nan 8.230 nan 0.000 0.434 16 A N 0.576 123.434 122.820 0.063 0.000 2.139 16 A HA -0.244 4.076 4.320 -0.000 0.000 0.221 16 A C 1.657 179.321 177.584 0.133 0.000 1.159 16 A CA 2.227 54.295 52.037 0.051 0.000 0.662 16 A CB -0.539 18.456 19.000 -0.008 0.000 0.796 16 A HN 0.709 nan 8.150 nan 0.000 0.463 17 D N -2.002 118.464 120.400 0.111 0.000 2.482 17 D HA 0.038 4.678 4.640 -0.000 0.000 0.251 17 D C 1.561 177.903 176.300 0.070 0.000 1.073 17 D CA 0.403 54.460 54.000 0.095 0.000 0.892 17 D CB -0.326 40.505 40.800 0.052 0.000 1.202 17 D HN 0.327 nan 8.370 nan 0.000 0.496 18 K N 0.018 120.446 120.400 0.047 0.000 2.015 18 K HA -0.205 4.115 4.320 -0.000 0.000 0.216 18 K C 1.404 177.922 176.600 -0.137 0.000 1.052 18 K CA 1.751 57.993 56.287 -0.075 0.000 0.937 18 K CB -0.408 32.027 32.500 -0.108 0.000 0.719 18 K HN 0.246 nan 8.250 nan 0.000 0.446 19 Y N -0.614 119.748 120.300 0.104 0.000 2.269 19 Y HA 0.108 4.658 4.550 -0.000 0.000 0.279 19 Y C 1.163 177.146 175.900 0.139 0.000 1.118 19 Y CA -0.262 57.912 58.100 0.123 0.000 1.145 19 Y CB -0.405 38.167 38.460 0.187 0.000 1.081 19 Y HN -0.172 nan 8.280 nan 0.000 0.501 20 F N -0.075 119.986 119.950 0.186 0.000 2.586 20 F HA 0.210 4.736 4.527 -0.000 0.000 0.335 20 F C 1.333 177.168 175.800 0.058 0.000 1.210 20 F CA 0.678 58.736 58.000 0.097 0.000 1.359 20 F CB 0.195 39.235 39.000 0.067 0.000 1.142 20 F HN 0.342 nan 8.300 nan 0.000 0.606 21 A N -0.035 122.861 122.820 0.126 0.000 2.617 21 A HA -0.434 3.885 4.320 -0.000 0.000 0.236 21 A C 1.632 179.219 177.584 0.005 0.000 0.514 21 A CA 2.080 54.152 52.037 0.058 0.000 1.126 21 A CB -1.890 17.159 19.000 0.081 0.000 1.393 21 A HN 0.704 nan 8.150 nan 0.000 0.693 22 K N -0.283 120.128 120.400 0.018 0.000 2.401 22 K HA 0.269 4.589 4.320 -0.000 0.000 0.176 22 K C 1.680 178.259 176.600 -0.036 0.000 1.109 22 K CA 1.297 57.580 56.287 -0.006 0.000 1.146 22 K CB -0.480 32.018 32.500 -0.003 0.000 1.600 22 K HN 0.399 nan 8.250 nan 0.000 0.474 23 R N -0.251 120.240 120.500 -0.015 0.000 2.200 23 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 23 R C 1.985 178.220 176.300 -0.109 0.000 1.127 23 R CA 1.199 57.286 56.100 -0.022 0.000 0.989 23 R CB -0.447 29.885 30.300 0.054 0.000 0.869 23 R HN 0.508 nan 8.270 nan 0.000 0.459 24 A N 1.517 124.186 122.820 -0.252 0.000 2.119 24 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 24 A C 1.888 179.257 177.584 -0.359 0.000 1.153 24 A CA 1.173 52.879 52.037 -0.552 0.000 0.692 24 A CB -0.352 17.698 19.000 -1.583 0.000 0.799 24 A HN 0.556 nan 8.150 nan 0.000 0.458 25 E N 0.181 120.256 120.200 -0.207 0.000 2.114 25 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 25 E C 0.000 176.547 176.600 -0.088 0.000 1.008 25 E CA 0.975 57.307 56.400 -0.113 0.000 0.810 25 E CB -0.725 28.938 29.700 -0.062 0.000 0.739 25 E HN 0.471 nan 8.360 nan 0.000 0.456 26 L N 2.001 123.173 121.223 -0.084 0.000 2.505 26 L HA 0.092 4.432 4.340 -0.000 0.000 0.279 26 L C 0.425 177.267 176.870 -0.047 0.000 1.211 26 L CA 0.715 55.529 54.840 -0.044 0.000 1.059 26 L CB 0.015 42.059 42.059 -0.026 0.000 1.340 26 L HN 0.360 nan 8.230 nan 0.000 0.447 27 K N 0.070 120.449 120.400 -0.034 0.000 1.602 27 K HA 0.158 4.478 4.320 -0.000 0.000 0.104 27 K C 1.008 177.601 176.600 -0.012 0.000 2.223 27 K CA 0.422 56.694 56.287 -0.024 0.000 1.027 27 K CB -0.659 31.808 32.500 -0.055 0.000 2.408 27 K HN 0.060 nan 8.250 nan 0.000 0.369 28 A N 2.088 124.899 122.820 -0.016 0.000 1.821 28 A HA 0.155 4.475 4.320 -0.000 0.000 0.215 28 A C 2.089 179.678 177.584 0.008 0.000 1.214 28 A CA 1.824 53.859 52.037 -0.004 0.000 0.608 28 A CB -0.852 18.144 19.000 -0.006 0.000 0.862 28 A HN 0.246 nan 8.150 nan 0.000 0.448 29 I N -0.747 119.831 120.570 0.015 0.000 2.113 29 I HA -0.257 3.913 4.170 -0.000 0.000 0.238 29 I C 2.351 178.499 176.117 0.052 0.000 1.070 29 I CA 1.375 62.694 61.300 0.032 0.000 1.332 29 I CB -0.526 37.495 38.000 0.034 0.000 1.044 29 I HN 0.262 nan 8.210 nan 0.000 0.402 30 I N 0.729 121.335 120.570 0.061 0.000 2.121 30 I HA -0.351 3.819 4.170 -0.000 0.000 0.243 30 I C 1.610 177.766 176.117 0.065 0.000 1.047 30 I CA 1.769 63.129 61.300 0.100 0.000 1.308 30 I CB -0.453 37.593 38.000 0.077 0.000 1.015 30 I HN 0.085 nan 8.210 nan 0.000 0.410 31 S N -0.193 115.519 115.700 0.020 0.000 2.560 31 S HA 0.342 4.812 4.470 -0.000 0.000 0.227 31 S C -0.424 174.164 174.600 -0.020 0.000 1.280 31 S CA -0.439 57.752 58.200 -0.015 0.000 1.260 31 S CB -0.065 63.126 63.200 -0.015 0.000 1.002 31 S HN 0.426 nan 8.310 nan 0.000 0.509 32 D N -0.756 119.635 120.400 -0.015 0.000 2.653 32 D HA 0.186 4.826 4.640 -0.000 0.000 0.258 32 D C -0.526 175.767 176.300 -0.013 0.000 1.252 32 D CA -0.673 53.317 54.000 -0.017 0.000 0.777 32 D CB 1.204 42.002 40.800 -0.005 0.000 1.339 32 D HN -0.104 nan 8.370 nan 0.000 0.422 33 V N 3.241 123.146 119.914 -0.016 0.000 3.056 33 V HA -0.067 4.053 4.120 -0.000 0.000 0.256 33 V C 0.342 176.442 176.094 0.010 0.000 0.952 33 V CA 1.105 63.398 62.300 -0.012 0.000 1.141 33 V CB -1.152 30.666 31.823 -0.007 0.000 0.814 33 V HN 0.483 nan 8.190 nan 0.000 0.463 34 N N 2.097 120.808 118.700 0.017 0.000 2.387 34 N HA 0.357 5.097 4.740 -0.000 0.000 0.259 34 N C 0.333 175.903 175.510 0.100 0.000 1.369 34 N CA 0.300 53.395 53.050 0.075 0.000 0.867 34 N CB 1.547 40.110 38.487 0.127 0.000 1.341 34 N HN 0.675 nan 8.380 nan 0.000 0.495 41 W N 4.692 125.990 121.300 -0.004 0.000 2.812 41 W HA 0.081 4.741 4.660 -0.000 0.000 0.366 41 W C 0.584 177.101 176.519 -0.004 0.000 1.373 41 W CA -0.379 56.963 57.345 -0.004 0.000 1.374 41 W CB -0.207 29.250 29.460 -0.005 0.000 1.500 41 W HN 0.604 nan 8.180 nan 0.000 0.568 42 N N 3.697 122.433 118.700 0.060 0.000 2.381 42 N HA -0.186 4.554 4.740 -0.000 0.000 0.182 42 N C 1.805 177.340 175.510 0.043 0.000 1.025 42 N CA 1.390 54.441 53.050 0.002 0.000 0.888 42 N CB -0.215 38.272 38.487 -0.001 0.000 0.965 42 N HN 0.559 nan 8.380 nan 0.000 0.438 43 A N 0.085 122.964 122.820 0.099 0.000 2.272 43 A HA -0.055 4.265 4.320 -0.000 0.000 0.213 43 A C 1.963 179.600 177.584 0.087 0.000 1.183 43 A CA 1.295 53.385 52.037 0.088 0.000 0.719 43 A CB -0.964 18.095 19.000 0.098 0.000 0.771 43 A HN 0.269 nan 8.150 nan 0.000 0.484 44 V N -2.689 117.278 119.914 0.088 0.000 2.251 44 V HA -0.028 4.092 4.120 -0.000 0.000 0.233 44 V C 1.711 177.823 176.094 0.030 0.000 1.041 44 V CA 1.040 63.384 62.300 0.073 0.000 1.000 44 V CB -1.156 30.693 31.823 0.044 0.000 0.643 44 V HN 0.351 nan 8.190 nan 0.000 0.460 45 L N 0.657 121.883 121.223 0.005 0.000 2.912 45 L HA 0.291 4.631 4.340 -0.000 0.000 0.246 45 L C 1.177 178.051 176.870 0.007 0.000 1.371 45 L CA 0.805 55.646 54.840 0.002 0.000 1.196 45 L CB -1.422 40.632 42.059 -0.010 0.000 1.596 45 L HN 0.349 nan 8.230 nan 0.000 0.429 46 K N -0.518 119.892 120.400 0.015 0.000 2.567 46 K HA 0.216 4.536 4.320 -0.000 0.000 0.199 46 K C 1.273 177.883 176.600 0.016 0.000 1.412 46 K CA 0.206 56.502 56.287 0.015 0.000 1.020 46 K CB -0.100 32.413 32.500 0.021 0.000 1.487 46 K HN 0.379 nan 8.250 nan 0.000 0.531 47 L N 2.298 123.533 121.223 0.020 0.000 2.622 47 L HA -0.004 4.336 4.340 -0.000 0.000 0.233 47 L C 0.599 177.474 176.870 0.009 0.000 1.156 47 L CA 0.558 55.407 54.840 0.016 0.000 0.866 47 L CB 0.072 42.143 42.059 0.021 0.000 0.980 47 L HN 0.002 nan 8.230 nan 0.000 0.448 48 Q N 0.879 120.686 119.800 0.013 0.000 3.223 48 Q HA 0.056 4.396 4.340 -0.000 0.000 0.299 48 Q C -0.005 176.007 176.000 0.021 0.000 1.385 48 Q CA 0.266 56.084 55.803 0.026 0.000 0.942 48 Q CB -0.598 28.163 28.738 0.038 0.000 1.748 48 Q HN 0.341 nan 8.270 nan 0.000 0.523 49 T N -1.085 113.469 114.554 -0.000 0.000 3.866 49 T HA 0.435 4.785 4.350 -0.000 0.000 0.241 49 T C -0.182 174.481 174.700 -0.062 0.000 1.017 49 T CA -0.512 61.576 62.100 -0.020 0.000 1.300 49 T CB -0.452 68.407 68.868 -0.015 0.000 0.968 49 T HN 0.199 nan 8.240 nan 0.000 0.595 50 L N 1.124 122.293 121.223 -0.090 0.000 2.344 50 L HA 0.488 4.828 4.340 -0.000 0.000 0.272 50 L C -1.200 175.519 176.870 -0.252 0.000 1.035 50 L CA -2.618 52.067 54.840 -0.258 0.000 0.807 50 L CB 1.127 42.978 42.059 -0.347 0.000 1.237 50 L HN -0.005 nan 8.230 nan 0.000 0.442 51 P HA -0.341 nan 4.420 nan 0.000 0.236 51 P C 0.730 177.964 177.300 -0.110 0.000 0.763 51 P CA 2.005 64.998 63.100 -0.178 0.000 1.069 51 P CB 0.085 31.693 31.700 -0.154 0.000 0.743 52 R N -4.366 116.069 120.500 -0.109 0.000 1.590 52 R HA -0.071 4.269 4.340 -0.000 0.000 0.036 52 R C 0.755 176.985 176.300 -0.116 0.000 0.824 52 R CA 1.396 57.441 56.100 -0.092 0.000 3.515 52 R CB -1.864 28.397 30.300 -0.065 0.000 0.700 52 R HN 0.065 nan 8.270 nan 0.000 0.586 53 D N 0.749 121.094 120.400 -0.093 0.000 2.378 53 D HA 0.037 4.677 4.640 -0.000 0.000 0.222 53 D C 0.148 176.370 176.300 -0.130 0.000 0.980 53 D CA 1.271 55.214 54.000 -0.095 0.000 0.907 53 D CB 0.039 40.807 40.800 -0.054 0.000 0.899 53 D HN 0.195 nan 8.370 nan 0.000 0.527 54 S N 0.220 115.833 115.700 -0.145 0.000 3.900 54 S HA 0.318 4.788 4.470 -0.000 0.000 0.248 54 S C -0.377 173.846 174.600 -0.628 0.000 1.310 54 S CA -0.287 57.813 58.200 -0.166 0.000 0.915 54 S CB -0.663 62.533 63.200 -0.006 0.000 1.588 54 S HN 0.060 nan 8.310 nan 0.000 0.472 55 S N 4.002 119.341 115.700 -0.602 0.000 2.604 55 S HA 0.390 4.860 4.470 -0.000 0.000 0.296 55 S C -2.473 171.899 174.600 -0.381 0.000 1.097 55 S CA -0.886 56.787 58.200 -0.878 0.000 0.883 55 S CB 1.275 63.999 63.200 -0.793 0.000 1.081 55 S HN 0.342 nan 8.310 nan 0.000 0.448 56 P HA -0.051 nan 4.420 nan 0.000 0.218 56 P C 1.114 178.350 177.300 -0.105 0.000 1.149 56 P CA 1.299 64.334 63.100 -0.109 0.000 0.817 56 P CB -0.249 31.436 31.700 -0.026 0.000 0.785 57 S N -1.142 114.485 115.700 -0.120 0.000 2.603 57 S HA 0.084 4.554 4.470 -0.000 0.000 0.220 57 S C 1.925 176.462 174.600 -0.105 0.000 0.967 57 S CA 0.058 58.203 58.200 -0.092 0.000 0.920 57 S CB -0.482 62.677 63.200 -0.067 0.000 0.773 57 S HN 0.046 nan 8.310 nan 0.000 0.529 58 R N 0.695 121.115 120.500 -0.134 0.000 2.265 58 R HA 0.303 4.643 4.340 -0.000 0.000 0.194 58 R C 0.607 176.844 176.300 -0.104 0.000 0.931 58 R CA 0.174 56.203 56.100 -0.119 0.000 1.032 58 R CB 0.049 30.263 30.300 -0.142 0.000 0.980 58 R HN 0.389 nan 8.270 nan 0.000 0.497 59 Q N -0.496 119.240 119.800 -0.106 0.000 2.454 59 Q HA 0.048 4.388 4.340 -0.000 0.000 0.247 59 Q C 0.588 176.517 176.000 -0.118 0.000 1.028 59 Q CA 0.201 55.943 55.803 -0.103 0.000 0.910 59 Q CB 1.159 29.838 28.738 -0.098 0.000 1.276 59 Q HN -0.044 nan 8.270 nan 0.000 0.489 60 R N 1.162 121.579 120.500 -0.139 0.000 2.009 60 R HA 0.258 4.598 4.340 -0.000 0.000 0.206 60 R C -0.668 175.469 176.300 -0.271 0.000 1.356 60 R CA 0.886 56.883 56.100 -0.172 0.000 1.088 60 R CB 0.365 30.576 30.300 -0.149 0.000 0.959 60 R HN 0.867 nan 8.270 nan 0.000 0.469 61 N N -0.384 118.102 118.700 -0.357 0.000 5.228 61 N HA -0.062 4.678 4.740 -0.000 0.000 0.281 61 N C -1.722 173.361 175.510 -0.713 0.000 0.968 61 N CA -0.109 52.503 53.050 -0.730 0.000 1.052 61 N CB -0.042 37.856 38.487 -0.983 0.000 1.618 61 N HN 0.175 nan 8.380 nan 0.000 0.714 62 R N 1.213 121.475 120.500 -0.396 0.000 2.494 62 R HA 0.423 4.763 4.340 -0.000 0.000 0.305 62 R C -0.035 176.408 176.300 0.238 0.000 0.959 62 R CA -0.624 55.441 56.100 -0.058 0.000 0.864 62 R CB 1.797 32.085 30.300 -0.020 0.000 1.159 62 R HN 0.481 nan 8.270 nan 0.000 0.446 63 C N 3.858 123.387 119.300 0.382 0.000 1.849 63 C HA -0.084 4.376 4.460 -0.000 0.000 0.424 63 C C 2.112 177.231 174.990 0.215 0.000 1.528 63 C CA 0.285 59.496 59.018 0.322 0.000 1.490 63 C CB -0.778 27.069 27.740 0.179 0.000 2.760 63 C HN 0.906 nan 8.230 nan 0.000 0.603 64 R N 2.972 123.609 120.500 0.227 0.000 2.170 64 R HA -0.142 4.198 4.340 -0.000 0.000 0.242 64 R C 2.202 178.557 176.300 0.091 0.000 1.145 64 R CA 2.318 58.508 56.100 0.150 0.000 0.984 64 R CB -0.105 30.279 30.300 0.139 0.000 0.869 64 R HN 0.932 nan 8.270 nan 0.000 0.455 65 Q N -1.752 118.094 119.800 0.077 0.000 2.200 65 Q HA -0.001 4.339 4.340 -0.000 0.000 0.197 65 Q C 1.875 177.904 176.000 0.048 0.000 0.953 65 Q CA 1.551 57.385 55.803 0.051 0.000 0.851 65 Q CB 0.445 29.204 28.738 0.036 0.000 0.938 65 Q HN 0.535 nan 8.270 nan 0.000 0.488 66 T N -3.079 111.508 114.554 0.055 0.000 2.739 66 T HA 0.212 4.562 4.350 -0.000 0.000 0.249 66 T C 1.473 176.206 174.700 0.054 0.000 1.050 66 T CA 1.040 63.169 62.100 0.049 0.000 1.165 66 T CB -0.032 68.865 68.868 0.047 0.000 0.872 66 T HN 0.406 nan 8.240 nan 0.000 0.411 67 G N 0.684 109.528 108.800 0.072 0.000 2.672 67 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.197 67 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.197 67 G C 0.210 175.152 174.900 0.070 0.000 0.995 67 G CA -0.167 44.971 45.100 0.063 0.000 0.754 67 G HN 0.649 nan 8.290 nan 0.000 0.505 68 R N 1.909 122.461 120.500 0.086 0.000 2.485 68 R HA 0.183 4.523 4.340 -0.000 0.000 0.304 68 R C -1.285 175.089 176.300 0.124 0.000 0.934 68 R CA 0.032 56.194 56.100 0.104 0.000 1.102 68 R CB 0.658 31.022 30.300 0.108 0.000 0.906 68 R HN 0.123 nan 8.270 nan 0.000 0.407 69 P HA 0.039 nan 4.420 nan 0.000 0.261 69 P C -0.598 176.690 177.300 -0.020 0.000 1.268 69 P CA 0.538 63.648 63.100 0.016 0.000 0.833 69 P CB 0.397 32.082 31.700 -0.026 0.000 1.231 70 H N -0.536 118.581 119.070 0.077 0.000 2.616 70 H HA 0.374 4.930 4.556 -0.000 0.000 0.353 70 H C 1.246 176.645 175.328 0.118 0.000 1.170 70 H CA 0.423 56.521 56.048 0.083 0.000 1.212 70 H CB 1.618 31.411 29.762 0.051 0.000 1.653 70 H HN 0.042 nan 8.280 nan 0.000 0.537 71 G N 1.943 110.889 108.800 0.243 0.000 2.187 71 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.261 71 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.261 71 G C 0.246 175.244 174.900 0.164 0.000 1.000 71 G CA 0.614 45.817 45.100 0.173 0.000 0.718 71 G HN 0.506 nan 8.290 nan 0.000 0.519 72 F N -0.169 119.809 119.950 0.047 0.000 2.496 72 F HA 0.607 5.134 4.527 -0.000 0.000 0.344 72 F C 0.530 176.370 175.800 0.065 0.000 1.155 72 F CA -0.072 57.956 58.000 0.046 0.000 1.302 72 F CB 0.443 39.455 39.000 0.019 0.000 1.159 72 F HN 0.056 nan 8.300 nan 0.000 0.595 73 L N 6.542 127.387 121.223 -0.630 0.000 2.476 73 L HA 0.347 4.687 4.340 -0.000 0.000 0.269 73 L C 0.781 177.430 176.870 -0.369 0.000 0.965 73 L CA -0.930 53.764 54.840 -0.244 0.000 0.845 73 L CB 1.866 43.926 42.059 0.002 0.000 1.259 73 L HN 0.667 nan 8.230 nan 0.000 0.403 74 R N 1.298 121.776 120.500 -0.036 0.000 2.082 74 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 74 R C 1.646 177.867 176.300 -0.132 0.000 1.136 74 R CA 1.360 57.481 56.100 0.036 0.000 0.935 74 R CB -0.219 30.121 30.300 0.067 0.000 0.842 74 R HN 0.436 nan 8.270 nan 0.000 0.430 75 K N 0.321 120.553 120.400 -0.279 0.000 2.107 75 K HA -0.173 4.147 4.320 -0.000 0.000 0.211 75 K C 1.637 177.795 176.600 -0.735 0.000 1.049 75 K CA 1.835 57.733 56.287 -0.647 0.000 0.927 75 K CB -0.244 31.571 32.500 -1.142 0.000 0.714 75 K HN 0.202 nan 8.250 nan 0.000 0.452 76 F N -2.663 117.206 119.950 -0.134 0.000 2.727 76 F HA 0.325 4.852 4.527 -0.000 0.000 0.302 76 F C 1.390 177.097 175.800 -0.155 0.000 1.107 76 F CA 0.072 57.995 58.000 -0.128 0.000 1.277 76 F CB 0.436 39.356 39.000 -0.133 0.000 1.079 76 F HN 0.113 nan 8.300 nan 0.000 0.594 77 G N 1.718 110.444 108.800 -0.124 0.000 2.160 77 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.251 77 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.251 77 G C -0.178 174.625 174.900 -0.163 0.000 1.008 77 G CA 0.473 45.506 45.100 -0.112 0.000 0.724 77 G HN 0.317 nan 8.290 nan 0.000 0.514 78 L N -1.076 119.936 121.223 -0.352 0.000 2.194 78 L HA 0.780 5.120 4.340 -0.000 0.000 0.248 78 L C 0.204 176.916 176.870 -0.263 0.000 1.071 78 L CA -1.131 53.604 54.840 -0.176 0.000 0.901 78 L CB 1.993 44.009 42.059 -0.071 0.000 1.497 78 L HN 0.066 nan 8.230 nan 0.000 0.442 79 S N -0.727 114.935 115.700 -0.063 0.000 2.472 79 S HA 0.275 4.745 4.470 -0.000 0.000 0.303 79 S C 0.672 175.249 174.600 -0.038 0.000 1.099 79 S CA -0.796 57.396 58.200 -0.012 0.000 1.077 79 S CB 1.799 65.056 63.200 0.095 0.000 1.031 79 S HN 0.684 nan 8.310 nan 0.000 0.487 80 R N 2.544 123.023 120.500 -0.035 0.000 2.234 80 R HA -0.249 4.091 4.340 -0.000 0.000 0.262 80 R C 1.301 177.566 176.300 -0.058 0.000 1.150 80 R CA 2.034 58.101 56.100 -0.055 0.000 0.981 80 R CB -1.167 29.123 30.300 -0.017 0.000 0.899 80 R HN 0.636 nan 8.270 nan 0.000 0.458 81 I N 1.189 121.743 120.570 -0.027 0.000 2.034 81 I HA -0.260 3.910 4.170 -0.000 0.000 0.228 81 I C 2.281 178.371 176.117 -0.044 0.000 1.041 81 I CA 1.497 62.782 61.300 -0.026 0.000 1.321 81 I CB -0.469 37.528 38.000 -0.006 0.000 1.062 81 I HN 0.150 nan 8.210 nan 0.000 0.389 82 K N 0.732 121.113 120.400 -0.032 0.000 2.442 82 K HA -0.109 4.211 4.320 -0.000 0.000 0.200 82 K C 1.893 178.449 176.600 -0.074 0.000 1.045 82 K CA 0.768 57.032 56.287 -0.038 0.000 0.937 82 K CB -0.543 31.948 32.500 -0.014 0.000 0.757 82 K HN 0.264 nan 8.250 nan 0.000 0.474 83 V N 1.138 120.983 119.914 -0.116 0.000 2.244 83 V HA -0.223 3.897 4.120 -0.000 0.000 0.244 83 V C 2.643 178.617 176.094 -0.201 0.000 1.042 83 V CA 1.955 64.127 62.300 -0.213 0.000 1.006 83 V CB -0.373 31.257 31.823 -0.322 0.000 0.641 83 V HN 0.362 nan 8.190 nan 0.000 0.446 84 R N -0.122 120.285 120.500 -0.155 0.000 2.148 84 R HA -0.151 4.189 4.340 -0.000 0.000 0.227 84 R C 2.037 178.288 176.300 -0.083 0.000 1.103 84 R CA 1.462 57.491 56.100 -0.119 0.000 0.983 84 R CB -0.192 30.056 30.300 -0.086 0.000 0.874 84 R HN 0.491 nan 8.270 nan 0.000 0.451 85 E N 0.599 120.758 120.200 -0.068 0.000 2.106 85 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 85 E C 1.826 178.398 176.600 -0.046 0.000 0.984 85 E CA 1.357 57.729 56.400 -0.046 0.000 0.806 85 E CB -0.122 29.558 29.700 -0.033 0.000 0.750 85 E HN 0.525 nan 8.360 nan 0.000 0.458 86 A N 1.311 124.095 122.820 -0.060 0.000 1.935 86 A HA 0.140 4.460 4.320 -0.000 0.000 0.214 86 A C 2.408 179.957 177.584 -0.059 0.000 1.178 86 A CA 1.308 53.315 52.037 -0.052 0.000 0.640 86 A CB -0.399 18.571 19.000 -0.050 0.000 0.825 86 A HN 0.233 nan 8.150 nan 0.000 0.447 87 A N -0.690 122.074 122.820 -0.094 0.000 1.986 87 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 87 A C 1.744 179.297 177.584 -0.051 0.000 1.171 87 A CA 1.819 53.801 52.037 -0.091 0.000 0.640 87 A CB -0.438 18.481 19.000 -0.135 0.000 0.811 87 A HN 0.387 nan 8.150 nan 0.000 0.451 88 M N -0.652 118.920 119.600 -0.045 0.000 2.608 88 M HA 0.182 4.662 4.480 -0.000 0.000 0.224 88 M C 0.512 176.800 176.300 -0.020 0.000 1.204 88 M CA 0.567 55.850 55.300 -0.029 0.000 0.984 88 M CB -0.717 31.867 32.600 -0.028 0.000 1.691 88 M HN 0.317 nan 8.290 nan 0.000 0.469 89 R N -0.932 119.556 120.500 -0.020 0.000 2.599 89 R HA 0.371 4.711 4.340 -0.000 0.000 0.451 89 R C 0.986 177.281 176.300 -0.007 0.000 0.988 89 R CA 0.261 56.353 56.100 -0.012 0.000 1.085 89 R CB 0.745 31.037 30.300 -0.012 0.000 1.452 89 R HN 0.461 nan 8.270 nan 0.000 0.596 90 G N 1.916 110.712 108.800 -0.006 0.000 2.889 90 G HA2 -0.466 3.494 3.960 -0.000 0.000 0.308 90 G HA3 -0.466 3.494 3.960 -0.000 0.000 0.308 90 G C 0.508 175.409 174.900 0.000 0.000 1.248 90 G CA 0.679 45.779 45.100 0.000 0.000 0.982 90 G HN 0.362 nan 8.290 nan 0.000 0.571 91 E N -0.739 119.463 120.200 0.004 0.000 4.711 91 E HA -0.300 4.050 4.350 -0.000 0.000 0.183 91 E C 1.241 177.854 176.600 0.023 0.000 1.334 91 E CA 2.232 58.637 56.400 0.008 0.000 2.263 91 E CB -1.307 28.390 29.700 -0.005 0.000 1.886 91 E HN 0.950 nan 8.360 nan 0.000 0.347 92 I N 4.019 124.601 120.570 0.020 0.000 2.310 92 I HA 0.192 4.362 4.170 -0.000 0.000 0.287 92 I C -2.316 173.839 176.117 0.064 0.000 1.073 92 I CA -1.805 59.532 61.300 0.061 0.000 1.216 92 I CB 0.798 38.817 38.000 0.031 0.000 1.415 92 I HN -0.097 nan 8.210 nan 0.000 0.480 93 P HA 0.060 nan 4.420 nan 0.000 0.266 93 P C 1.011 178.344 177.300 0.056 0.000 1.195 93 P CA 0.599 63.727 63.100 0.047 0.000 0.768 93 P CB 0.723 32.446 31.700 0.038 0.000 0.838 94 G N 1.353 110.177 108.800 0.040 0.000 2.245 94 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.264 94 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.264 94 G C -0.146 174.783 174.900 0.048 0.000 0.985 94 G CA -0.062 45.061 45.100 0.039 0.000 0.625 94 G HN 0.573 nan 8.290 nan 0.000 0.536 95 L N 1.290 122.547 121.223 0.057 0.000 2.260 95 L HA 0.775 5.115 4.340 -0.000 0.000 0.289 95 L C 0.087 176.971 176.870 0.023 0.000 1.057 95 L CA -0.462 54.409 54.840 0.051 0.000 0.811 95 L CB 0.823 42.913 42.059 0.052 0.000 1.184 95 L HN 0.549 nan 8.230 nan 0.000 0.429 96 K N 2.988 123.403 120.400 0.026 0.000 2.556 96 K HA 0.541 4.861 4.320 -0.000 0.000 0.274 96 K C -1.173 175.446 176.600 0.033 0.000 0.966 96 K CA -0.904 55.396 56.287 0.021 0.000 0.865 96 K CB 0.965 33.479 32.500 0.023 0.000 1.444 96 K HN 0.228 nan 8.250 nan 0.000 0.433 97 K N 0.821 121.239 120.400 0.030 0.000 2.451 97 K HA 0.383 4.703 4.320 -0.000 0.000 0.280 97 K C -0.546 176.100 176.600 0.077 0.000 1.020 97 K CA 0.154 56.469 56.287 0.047 0.000 1.008 97 K CB 0.803 33.321 32.500 0.029 0.000 0.917 97 K HN 0.656 nan 8.250 nan 0.000 0.478 98 A N 2.093 124.990 122.820 0.129 0.000 2.356 98 A HA 0.722 5.042 4.320 -0.000 0.000 0.323 98 A C -0.756 177.001 177.584 0.289 0.000 1.119 98 A CA -0.625 51.533 52.037 0.202 0.000 0.790 98 A CB 1.310 20.439 19.000 0.216 0.000 1.273 98 A HN 0.690 nan 8.150 nan 0.000 0.452 99 S N -0.935 114.967 115.700 0.336 0.000 2.671 99 S HA 0.901 5.371 4.470 -0.000 0.000 0.277 99 S C -0.849 174.049 174.600 0.497 0.000 1.165 99 S CA -0.355 57.990 58.200 0.241 0.000 0.822 99 S CB 1.025 64.240 63.200 0.025 0.000 1.150 99 S HN 1.975 nan 8.310 nan 0.000 0.479 100 W N 0.000 121.302 121.300 0.003 0.000 2.388 100 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 100 W CA 0.000 57.347 57.345 0.003 0.000 1.226 100 W CB 0.000 29.463 29.460 0.005 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535