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 2w9p_1_H DATA FIRST_RESID 4 DATA SEQUENCE GIVNVPNPNN TKFQELARFA IQDYNKKQNA HLEFVENLNV KEQVVAGIMY DATA SEQUENCE YITLAATDDA GKKKIYKAKI WVKEWEDFKK VVEFKLV 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 4 G C 0.000 174.918 174.900 0.031 0.000 0.946 4 G CA 0.000 45.111 45.100 0.018 0.000 0.502 5 I N 0.058 120.643 120.570 0.024 0.000 2.395 5 I HA 0.662 4.831 4.170 -0.001 0.000 0.289 5 I C 0.078 176.216 176.117 0.036 0.000 1.023 5 I CA -1.262 60.064 61.300 0.044 0.000 1.350 5 I CB 1.469 39.479 38.000 0.016 0.000 1.409 5 I HN 0.154 nan 8.210 nan 0.000 0.507 6 V N 6.543 126.489 119.914 0.053 0.000 2.328 6 V HA 0.336 4.455 4.120 -0.001 0.000 0.278 6 V C 0.596 176.720 176.094 0.050 0.000 1.021 6 V CA -0.662 61.664 62.300 0.044 0.000 0.838 6 V CB -0.037 31.814 31.823 0.046 0.000 0.999 6 V HN 0.805 nan 8.190 nan 0.000 0.447 7 N N 2.379 121.099 118.700 0.033 0.000 2.231 7 N HA 0.238 4.977 4.740 -0.001 0.000 0.223 7 N C -0.659 174.858 175.510 0.011 0.000 1.329 7 N CA -0.041 53.023 53.050 0.023 0.000 0.889 7 N CB 1.142 39.634 38.487 0.008 0.000 1.125 7 N HN 0.385 nan 8.380 nan 0.000 0.447 8 V N 1.872 121.766 119.914 -0.034 0.000 2.448 8 V HA 0.268 4.387 4.120 -0.001 0.000 0.295 8 V C -2.089 173.971 176.094 -0.057 0.000 1.025 8 V CA -1.494 60.758 62.300 -0.080 0.000 0.859 8 V CB 1.593 33.239 31.823 -0.295 0.000 0.988 8 V HN 0.568 nan 8.190 nan 0.000 0.431 9 P HA 0.171 nan 4.420 nan 0.000 0.267 9 P C -0.221 177.108 177.300 0.048 0.000 1.209 9 P CA 0.209 63.326 63.100 0.028 0.000 0.763 9 P CB -0.063 31.668 31.700 0.052 0.000 0.816 10 N N 2.488 121.215 118.700 0.044 0.000 2.610 10 N HA -0.143 4.596 4.740 -0.001 0.000 0.271 10 N C -1.622 173.942 175.510 0.090 0.000 1.146 10 N CA -0.024 53.068 53.050 0.070 0.000 0.711 10 N CB -0.637 37.906 38.487 0.094 0.000 0.883 10 N HN 0.454 nan 8.380 nan 0.000 0.548 11 P HA -0.220 nan 4.420 nan 0.000 0.221 11 P C 0.080 177.459 177.300 0.131 0.000 1.145 11 P CA 1.277 64.374 63.100 -0.005 0.000 0.795 11 P CB 0.231 31.925 31.700 -0.010 0.000 0.775 12 N N 0.025 118.824 118.700 0.164 0.000 2.313 12 N HA 0.042 4.782 4.740 -0.001 0.000 0.207 12 N C 0.190 175.828 175.510 0.213 0.000 1.141 12 N CA -0.007 53.168 53.050 0.208 0.000 0.830 12 N CB -0.241 38.338 38.487 0.154 0.000 1.008 12 N HN 0.201 nan 8.380 nan 0.000 0.481 13 N N 0.769 119.633 118.700 0.274 0.000 2.395 13 N HA -0.036 4.704 4.740 -0.001 0.000 0.246 13 N C 1.332 176.882 175.510 0.066 0.000 1.246 13 N CA 0.435 53.591 53.050 0.177 0.000 0.879 13 N CB 0.685 39.296 38.487 0.207 0.000 1.098 13 N HN -0.028 nan 8.380 nan 0.000 0.444 14 T N 0.953 115.500 114.554 -0.012 0.000 2.869 14 T HA -0.186 4.164 4.350 -0.001 0.000 0.270 14 T C 1.769 176.359 174.700 -0.183 0.000 1.082 14 T CA 1.300 63.363 62.100 -0.060 0.000 1.123 14 T CB -0.012 68.826 68.868 -0.049 0.000 0.856 14 T HN 0.474 nan 8.240 nan 0.000 0.499 15 K N 1.055 121.233 120.400 -0.369 0.000 2.032 15 K HA -0.072 4.247 4.320 -0.001 0.000 0.209 15 K C 1.491 177.698 176.600 -0.655 0.000 1.048 15 K CA 1.699 57.594 56.287 -0.653 0.000 0.927 15 K CB -0.575 31.271 32.500 -1.090 0.000 0.712 15 K HN 0.359 nan 8.250 nan 0.000 0.441 16 F N 0.985 120.859 119.950 -0.127 0.000 2.416 16 F HA 0.140 4.667 4.527 -0.001 0.000 0.296 16 F C 2.248 177.958 175.800 -0.150 0.000 1.099 16 F CA 0.592 58.495 58.000 -0.161 0.000 1.427 16 F CB -0.502 38.429 39.000 -0.114 0.000 1.079 16 F HN 0.093 nan 8.300 nan 0.000 0.536 17 Q N 0.326 120.130 119.800 0.006 0.000 2.079 17 Q HA -0.156 4.184 4.340 -0.001 0.000 0.200 17 Q C 1.986 177.827 176.000 -0.266 0.000 0.974 17 Q CA 1.384 57.104 55.803 -0.139 0.000 0.840 17 Q CB -0.171 28.574 28.738 0.012 0.000 0.898 17 Q HN 0.311 nan 8.270 nan 0.000 0.430 18 E N 0.722 120.818 120.200 -0.174 0.000 2.106 18 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 18 E C 2.019 178.557 176.600 -0.103 0.000 0.984 18 E CA 0.482 56.793 56.400 -0.149 0.000 0.806 18 E CB -0.290 29.323 29.700 -0.144 0.000 0.750 18 E HN 0.168 nan 8.360 nan 0.000 0.458 19 L N 1.257 122.415 121.223 -0.109 0.000 1.956 19 L HA -0.192 4.147 4.340 -0.001 0.000 0.216 19 L C 2.304 179.222 176.870 0.081 0.000 1.073 19 L CA 2.339 57.179 54.840 -0.001 0.000 0.762 19 L CB -1.071 40.953 42.059 -0.058 0.000 0.889 19 L HN 0.117 nan 8.230 nan 0.000 0.433 20 A N -1.353 121.429 122.820 -0.064 0.000 1.972 20 A HA -0.226 4.094 4.320 -0.001 0.000 0.219 20 A C 2.453 179.907 177.584 -0.217 0.000 1.169 20 A CA 1.667 53.636 52.037 -0.114 0.000 0.635 20 A CB -0.568 18.320 19.000 -0.186 0.000 0.810 20 A HN 0.437 nan 8.150 nan 0.000 0.446 21 R N -1.685 118.615 120.500 -0.333 0.000 2.091 21 R HA -0.154 4.185 4.340 -0.001 0.000 0.238 21 R C 2.004 178.257 176.300 -0.078 0.000 1.136 21 R CA 1.856 57.804 56.100 -0.254 0.000 0.959 21 R CB -0.434 29.738 30.300 -0.213 0.000 0.856 21 R HN 0.681 nan 8.270 nan 0.000 0.437 22 F N 0.692 120.542 119.950 -0.166 0.000 2.102 22 F HA -0.143 4.384 4.527 -0.001 0.000 0.298 22 F C 2.131 177.856 175.800 -0.126 0.000 1.105 22 F CA 1.436 59.358 58.000 -0.131 0.000 1.239 22 F CB -0.345 38.579 39.000 -0.126 0.000 0.991 22 F HN -0.001 nan 8.300 nan 0.000 0.474 23 A N 1.198 123.731 122.820 -0.479 0.000 1.940 23 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 23 A C 2.332 179.585 177.584 -0.551 0.000 1.176 23 A CA 2.018 53.731 52.037 -0.540 0.000 0.631 23 A CB -1.294 17.649 19.000 -0.095 0.000 0.814 23 A HN 0.598 nan 8.150 nan 0.000 0.446 24 I N -0.946 119.437 120.570 -0.312 0.000 2.179 24 I HA -0.305 3.865 4.170 -0.001 0.000 0.242 24 I C 2.845 178.797 176.117 -0.276 0.000 1.088 24 I CA 1.898 63.035 61.300 -0.271 0.000 1.357 24 I CB -0.364 37.611 38.000 -0.041 0.000 1.051 24 I HN 0.549 nan 8.210 nan 0.000 0.409 25 Q N 0.628 120.287 119.800 -0.236 0.000 2.096 25 Q HA -0.291 4.049 4.340 -0.001 0.000 0.204 25 Q C 1.732 177.580 176.000 -0.254 0.000 0.982 25 Q CA 2.156 57.846 55.803 -0.189 0.000 0.850 25 Q CB 0.027 28.709 28.738 -0.094 0.000 0.901 25 Q HN 0.391 nan 8.270 nan 0.000 0.422 26 D N -0.989 119.175 120.400 -0.394 0.000 2.097 26 D HA -0.158 4.482 4.640 -0.001 0.000 0.197 26 D C 1.526 177.632 176.300 -0.323 0.000 0.984 26 D CA 0.960 54.744 54.000 -0.360 0.000 0.826 26 D CB -0.297 40.219 40.800 -0.474 0.000 0.973 26 D HN 0.343 nan 8.370 nan 0.000 0.460 27 Y N 1.720 121.660 120.300 -0.599 0.000 2.097 27 Y HA -0.226 4.324 4.550 -0.001 0.000 0.282 27 Y C 1.952 177.618 175.900 -0.391 0.000 1.152 27 Y CA 1.722 59.450 58.100 -0.619 0.000 1.136 27 Y CB -0.423 37.350 38.460 -1.145 0.000 0.975 27 Y HN -0.040 nan 8.280 nan 0.000 0.498 28 N N 0.630 119.108 118.700 -0.371 0.000 2.043 28 N HA -0.188 4.551 4.740 -0.001 0.000 0.193 28 N C 1.485 176.771 175.510 -0.372 0.000 1.037 28 N CA 1.807 54.620 53.050 -0.395 0.000 0.851 28 N CB -0.496 37.843 38.487 -0.247 0.000 1.027 28 N HN 0.383 nan 8.380 nan 0.000 0.422 29 K N 0.768 121.004 120.400 -0.273 0.000 2.616 29 K HA 0.020 4.339 4.320 -0.001 0.000 0.192 29 K C 1.317 177.794 176.600 -0.204 0.000 1.031 29 K CA 0.593 56.753 56.287 -0.211 0.000 1.004 29 K CB 0.289 32.699 32.500 -0.150 0.000 0.810 29 K HN 0.220 nan 8.250 nan 0.000 0.497 30 K N -0.947 119.292 120.400 -0.268 0.000 2.524 30 K HA 0.044 4.364 4.320 -0.001 0.000 0.210 30 K C 1.186 177.637 176.600 -0.248 0.000 1.340 30 K CA -0.027 56.130 56.287 -0.216 0.000 0.880 30 K CB 0.318 32.710 32.500 -0.181 0.000 1.616 30 K HN -0.207 nan 8.250 nan 0.000 0.457 31 Q N 1.779 121.337 119.800 -0.404 0.000 2.387 31 Q HA 0.074 4.414 4.340 -0.001 0.000 0.211 31 Q C -0.741 175.016 176.000 -0.406 0.000 0.952 31 Q CA 0.213 55.766 55.803 -0.418 0.000 0.957 31 Q CB -0.755 27.598 28.738 -0.641 0.000 1.002 31 Q HN 0.184 nan 8.270 nan 0.000 0.502 32 N N -0.200 118.286 118.700 -0.356 0.000 2.725 32 N HA -0.250 4.489 4.740 -0.001 0.000 0.280 32 N C -1.245 174.080 175.510 -0.309 0.000 1.017 32 N CA 0.804 53.675 53.050 -0.299 0.000 0.813 32 N CB -0.753 37.634 38.487 -0.166 0.000 0.931 32 N HN 0.366 nan 8.380 nan 0.000 0.570 33 A N 1.638 124.194 122.820 -0.441 0.000 2.352 33 A HA 0.681 5.001 4.320 -0.001 0.000 0.299 33 A C -0.083 177.287 177.584 -0.357 0.000 1.160 33 A CA -0.435 51.439 52.037 -0.272 0.000 0.933 33 A CB 0.969 19.831 19.000 -0.230 0.000 1.387 33 A HN 0.583 nan 8.150 nan 0.000 0.487 34 H N 0.331 119.402 119.070 0.003 0.000 2.616 34 H HA 0.291 4.846 4.556 -0.001 0.000 0.229 34 H C -1.516 173.845 175.328 0.054 0.000 1.418 34 H CA -0.196 55.862 56.048 0.017 0.000 1.248 34 H CB 0.187 29.957 29.762 0.014 0.000 1.822 34 H HN 0.458 nan 8.280 nan 0.000 0.522 35 L N -0.626 120.672 121.223 0.124 0.000 2.296 35 L HA 0.502 4.842 4.340 -0.001 0.000 0.286 35 L C 0.228 177.167 176.870 0.115 0.000 1.023 35 L CA -0.712 54.207 54.840 0.133 0.000 0.812 35 L CB 1.505 43.643 42.059 0.132 0.000 1.223 35 L HN -0.095 nan 8.230 nan 0.000 0.421 36 E N 2.089 122.364 120.200 0.125 0.000 2.266 36 E HA 0.273 4.623 4.350 -0.001 0.000 0.277 36 E C -0.915 175.796 176.600 0.185 0.000 1.018 36 E CA -0.602 55.879 56.400 0.135 0.000 0.840 36 E CB 1.888 31.652 29.700 0.107 0.000 1.082 36 E HN 0.572 nan 8.360 nan 0.000 0.395 37 F N 2.629 122.609 119.950 0.050 0.000 2.529 37 F HA -0.006 4.521 4.527 -0.001 0.000 0.365 37 F C 0.624 176.458 175.800 0.055 0.000 1.102 37 F CA 0.112 58.147 58.000 0.058 0.000 1.271 37 F CB 0.471 39.502 39.000 0.053 0.000 1.120 37 F HN 0.155 nan 8.300 nan 0.000 0.579 38 V N 3.057 122.656 119.914 -0.524 0.000 2.868 38 V HA 0.171 4.291 4.120 -0.001 0.000 0.227 38 V C 0.008 175.481 176.094 -1.036 0.000 1.136 38 V CA 0.809 62.798 62.300 -0.518 0.000 1.206 38 V CB -0.037 31.634 31.823 -0.253 0.000 0.997 38 V HN 0.782 nan 8.190 nan 0.000 0.505 39 E N 0.592 120.148 120.200 -1.073 0.000 2.378 39 E HA 0.155 4.505 4.350 -0.001 0.000 0.283 39 E C -1.911 174.545 176.600 -0.240 0.000 0.979 39 E CA -0.659 55.232 56.400 -0.847 0.000 0.795 39 E CB 1.147 30.661 29.700 -0.310 0.000 1.221 39 E HN 0.282 nan 8.360 nan 0.000 0.428 40 N N 3.448 122.295 118.700 0.245 0.000 2.483 40 N HA 0.112 4.852 4.740 -0.001 0.000 0.264 40 N C 1.102 176.678 175.510 0.109 0.000 1.197 40 N CA 0.112 53.327 53.050 0.276 0.000 0.927 40 N CB 0.858 39.517 38.487 0.287 0.000 1.065 40 N HN 0.499 nan 8.380 nan 0.000 0.461 41 L N 0.857 122.123 121.223 0.072 0.000 2.162 41 L HA 0.084 4.423 4.340 -0.001 0.000 0.205 41 L C 1.008 177.894 176.870 0.026 0.000 1.086 41 L CA 0.668 55.527 54.840 0.031 0.000 0.778 41 L CB -0.095 41.972 42.059 0.014 0.000 0.928 41 L HN 0.626 nan 8.230 nan 0.000 0.446 42 N N -0.725 117.994 118.700 0.031 0.000 2.504 42 N HA 0.344 5.084 4.740 -0.001 0.000 0.268 42 N C -1.909 173.601 175.510 0.001 0.000 1.184 42 N CA -0.265 52.791 53.050 0.011 0.000 0.875 42 N CB 2.916 41.409 38.487 0.010 0.000 1.630 42 N HN -0.239 nan 8.380 nan 0.000 0.486 43 V N 1.816 121.707 119.914 -0.039 0.000 2.808 43 V HA 0.537 4.657 4.120 -0.001 0.000 0.308 43 V C -0.817 175.280 176.094 0.004 0.000 1.099 43 V CA -0.698 61.565 62.300 -0.061 0.000 0.920 43 V CB 2.070 33.712 31.823 -0.301 0.000 1.014 43 V HN 0.616 nan 8.190 nan 0.000 0.425 44 K N 2.705 123.190 120.400 0.142 0.000 2.427 44 K HA 0.555 4.875 4.320 -0.001 0.000 0.252 44 K C -0.931 175.849 176.600 0.301 0.000 0.931 44 K CA -0.723 55.684 56.287 0.199 0.000 0.793 44 K CB 3.184 35.813 32.500 0.215 0.000 1.211 44 K HN 0.797 nan 8.250 nan 0.000 0.426 45 E N 2.907 123.220 120.200 0.189 0.000 2.191 45 E HA 0.165 4.514 4.350 -0.001 0.000 0.278 45 E C -1.299 175.332 176.600 0.051 0.000 0.972 45 E CA -0.389 56.031 56.400 0.035 0.000 0.804 45 E CB 1.515 31.233 29.700 0.030 0.000 1.110 45 E HN 0.508 nan 8.360 nan 0.000 0.394 46 Q N 3.304 123.096 119.800 -0.012 0.000 2.320 46 Q HA 0.250 4.590 4.340 -0.001 0.000 0.272 46 Q C -1.731 174.278 176.000 0.017 0.000 1.023 46 Q CA -0.781 55.062 55.803 0.066 0.000 0.855 46 Q CB 2.174 31.044 28.738 0.220 0.000 1.367 46 Q HN 0.458 nan 8.270 nan 0.000 0.406 47 V N 4.357 124.292 119.914 0.034 0.000 2.479 47 V HA 0.091 4.210 4.120 -0.001 0.000 0.281 47 V C 0.644 176.790 176.094 0.085 0.000 1.031 47 V CA 0.248 62.579 62.300 0.053 0.000 1.038 47 V CB 0.926 32.780 31.823 0.051 0.000 0.981 47 V HN 0.750 nan 8.190 nan 0.000 0.478 48 V N 4.199 124.194 119.914 0.135 0.000 3.355 48 V HA 0.470 4.589 4.120 -0.001 0.000 0.210 48 V C 1.188 177.405 176.094 0.205 0.000 1.157 48 V CA 0.804 63.194 62.300 0.149 0.000 1.336 48 V CB 0.397 32.309 31.823 0.149 0.000 1.317 48 V HN 0.854 nan 8.190 nan 0.000 0.503 49 A N -1.345 121.709 122.820 0.389 0.000 2.579 49 A HA 0.727 5.047 4.320 -0.001 0.000 0.254 49 A C 0.273 178.211 177.584 0.591 0.000 0.873 49 A CA 0.776 53.081 52.037 0.447 0.000 1.106 49 A CB 0.296 19.560 19.000 0.439 0.000 1.222 49 A HN 1.077 nan 8.150 nan 0.000 0.470 50 G N -0.262 108.812 108.800 0.458 0.000 2.341 50 G HA2 0.322 4.282 3.960 -0.001 0.000 0.059 50 G HA3 0.322 4.282 3.960 -0.001 0.000 0.059 50 G C -1.323 173.708 174.900 0.218 0.000 0.897 50 G CA 0.114 45.404 45.100 0.317 0.000 1.142 50 G HN 0.536 nan 8.290 nan 0.000 0.433 51 I N 0.491 121.141 120.570 0.134 0.000 2.692 51 I HA 0.588 4.758 4.170 -0.001 0.000 0.293 51 I C -1.173 174.951 176.117 0.012 0.000 1.200 51 I CA -0.694 60.604 61.300 -0.004 0.000 1.036 51 I CB 2.357 40.236 38.000 -0.201 0.000 1.258 51 I HN 0.578 nan 8.210 nan 0.000 0.421 52 M N 6.337 125.890 119.600 -0.079 0.000 2.311 52 M HA 0.508 4.987 4.480 -0.001 0.000 0.325 52 M C -2.052 174.034 176.300 -0.356 0.000 1.061 52 M CA -0.074 55.154 55.300 -0.119 0.000 0.957 52 M CB 1.114 33.625 32.600 -0.147 0.000 1.646 52 M HN 0.301 nan 8.290 nan 0.000 0.434 53 Y N 4.330 124.475 120.300 -0.258 0.000 2.341 53 Y HA 0.460 5.010 4.550 -0.000 0.000 0.338 53 Y C -1.417 174.271 175.900 -0.354 0.000 0.965 53 Y CA -0.272 57.697 58.100 -0.220 0.000 1.108 53 Y CB 1.283 39.738 38.460 -0.007 0.000 1.180 53 Y HN 0.555 nan 8.280 nan 0.000 0.458 54 Y N 4.330 124.756 120.300 0.211 0.000 2.700 54 Y HA 0.454 5.003 4.550 -0.001 0.000 0.333 54 Y C -0.134 175.816 175.900 0.085 0.000 1.036 54 Y CA -0.599 57.571 58.100 0.116 0.000 1.287 54 Y CB 0.131 38.631 38.460 0.067 0.000 1.132 54 Y HN 0.384 nan 8.280 nan 0.000 0.510 55 I N 2.694 123.362 120.570 0.163 0.000 2.396 55 I HA 0.328 4.498 4.170 -0.001 0.000 0.292 55 I C -0.006 176.166 176.117 0.091 0.000 0.999 55 I CA -0.229 61.133 61.300 0.103 0.000 1.310 55 I CB 1.475 39.528 38.000 0.088 0.000 1.404 55 I HN 0.428 nan 8.210 nan 0.000 0.496 56 T N 7.277 121.876 114.554 0.075 0.000 2.864 56 T HA 0.572 4.921 4.350 -0.001 0.000 0.299 56 T C -0.510 174.238 174.700 0.080 0.000 1.011 56 T CA -0.525 61.605 62.100 0.050 0.000 0.975 56 T CB 0.905 69.790 68.868 0.029 0.000 0.962 56 T HN 0.375 nan 8.240 nan 0.000 0.448 57 L N 0.947 122.233 121.223 0.105 0.000 2.303 57 L HA 1.099 5.438 4.340 -0.001 0.000 0.266 57 L C -0.518 176.430 176.870 0.129 0.000 1.011 57 L CA -1.328 53.626 54.840 0.190 0.000 0.818 57 L CB 1.358 43.624 42.059 0.346 0.000 1.326 57 L HN 0.534 nan 8.230 nan 0.000 0.435 58 A N 0.813 123.688 122.820 0.093 0.000 2.319 58 A HA 0.975 5.295 4.320 -0.001 0.000 0.310 58 A C -0.498 177.102 177.584 0.027 0.000 1.152 58 A CA 0.080 52.139 52.037 0.037 0.000 0.783 58 A CB 0.947 19.924 19.000 -0.038 0.000 1.184 58 A HN 1.392 nan 8.150 nan 0.000 0.474 59 A N 1.284 124.188 122.820 0.141 0.000 2.539 59 A HA 0.812 5.132 4.320 -0.001 0.000 0.296 59 A C -0.247 177.435 177.584 0.163 0.000 1.073 59 A CA -0.262 51.865 52.037 0.150 0.000 0.700 59 A CB 1.364 20.512 19.000 0.246 0.000 1.296 59 A HN 1.187 nan 8.150 nan 0.000 0.405 60 T N 0.480 115.104 114.554 0.117 0.000 2.743 60 T HA 0.422 4.771 4.350 -0.001 0.000 0.293 60 T C -0.600 174.191 174.700 0.150 0.000 0.945 60 T CA -0.109 62.061 62.100 0.116 0.000 1.030 60 T CB -0.036 68.873 68.868 0.068 0.000 0.912 60 T HN 0.631 nan 8.240 nan 0.000 0.483 61 D N 3.912 124.422 120.400 0.185 0.000 2.295 61 D HA 0.201 4.840 4.640 -0.001 0.000 0.248 61 D C -0.541 175.838 176.300 0.132 0.000 1.154 61 D CA -0.431 53.683 54.000 0.189 0.000 0.857 61 D CB 0.694 41.635 40.800 0.235 0.000 1.117 61 D HN 0.498 nan 8.370 nan 0.000 0.468 62 D N 3.215 123.691 120.400 0.126 0.000 2.367 62 D HA 0.407 5.046 4.640 -0.001 0.000 0.255 62 D C 0.139 176.478 176.300 0.065 0.000 1.300 62 D CA 0.178 54.231 54.000 0.088 0.000 0.959 62 D CB 0.856 41.711 40.800 0.091 0.000 1.064 62 D HN 0.408 nan 8.370 nan 0.000 0.509 63 A N 1.910 124.765 122.820 0.058 0.000 2.500 63 A HA 0.489 4.808 4.320 -0.001 0.000 0.210 63 A C 1.452 179.059 177.584 0.039 0.000 1.342 63 A CA 0.036 52.099 52.037 0.043 0.000 1.079 63 A CB -0.395 18.636 19.000 0.053 0.000 1.112 63 A HN 0.632 nan 8.150 nan 0.000 0.470 64 G N 0.116 108.942 108.800 0.044 0.000 2.203 64 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.263 64 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.263 64 G C 0.072 174.993 174.900 0.036 0.000 1.012 64 G CA 1.183 46.304 45.100 0.036 0.000 0.749 64 G HN 0.822 nan 8.290 nan 0.000 0.512 65 K N 0.383 120.813 120.400 0.050 0.000 2.235 65 K HA 0.508 4.827 4.320 -0.001 0.000 0.266 65 K C 0.400 177.033 176.600 0.055 0.000 0.980 65 K CA -0.904 55.409 56.287 0.044 0.000 0.849 65 K CB 0.749 33.276 32.500 0.044 0.000 1.098 65 K HN 0.014 nan 8.250 nan 0.000 0.445 66 K N 4.019 124.439 120.400 0.033 0.000 2.339 66 K HA 0.168 4.487 4.320 -0.001 0.000 0.286 66 K C -0.980 175.633 176.600 0.022 0.000 1.050 66 K CA 0.183 56.490 56.287 0.032 0.000 0.956 66 K CB 0.507 33.009 32.500 0.004 0.000 0.990 66 K HN 0.617 nan 8.250 nan 0.000 0.475 67 K N 4.748 125.177 120.400 0.049 0.000 2.482 67 K HA 0.397 4.717 4.320 -0.001 0.000 0.251 67 K C -0.510 176.064 176.600 -0.043 0.000 0.936 67 K CA -0.654 55.615 56.287 -0.030 0.000 0.791 67 K CB 1.778 34.281 32.500 0.005 0.000 1.213 67 K HN 0.485 nan 8.250 nan 0.000 0.428 68 I N 3.845 124.312 120.570 -0.171 0.000 2.301 68 I HA 0.187 4.357 4.170 -0.001 0.000 0.292 68 I C -0.655 175.278 176.117 -0.307 0.000 1.046 68 I CA -0.415 60.802 61.300 -0.138 0.000 1.282 68 I CB 0.125 38.059 38.000 -0.109 0.000 1.409 68 I HN 0.417 nan 8.210 nan 0.000 0.484 69 Y N 5.441 125.637 120.300 -0.172 0.000 2.453 69 Y HA 0.410 4.960 4.550 -0.001 0.000 0.326 69 Y C 0.314 176.015 175.900 -0.332 0.000 1.186 69 Y CA -0.623 57.259 58.100 -0.363 0.000 1.200 69 Y CB 1.423 39.523 38.460 -0.600 0.000 1.247 69 Y HN 0.375 nan 8.280 nan 0.000 0.482 70 K N 1.970 122.219 120.400 -0.251 0.000 2.507 70 K HA 0.751 5.071 4.320 -0.001 0.000 0.253 70 K C -1.299 175.188 176.600 -0.189 0.000 0.969 70 K CA -0.454 55.741 56.287 -0.153 0.000 0.908 70 K CB 0.605 33.049 32.500 -0.093 0.000 1.127 70 K HN 0.775 nan 8.250 nan 0.000 0.437 71 A N 3.928 126.704 122.820 -0.073 0.000 2.295 71 A HA 0.485 4.804 4.320 -0.001 0.000 0.318 71 A C -0.900 176.752 177.584 0.113 0.000 1.134 71 A CA -0.583 51.501 52.037 0.079 0.000 0.827 71 A CB 0.792 19.912 19.000 0.201 0.000 1.136 71 A HN 0.717 nan 8.150 nan 0.000 0.493 72 K N 2.267 122.740 120.400 0.122 0.000 2.668 72 K HA 0.537 4.856 4.320 -0.001 0.000 0.246 72 K C -1.893 174.750 176.600 0.071 0.000 0.976 72 K CA -0.154 56.172 56.287 0.065 0.000 0.902 72 K CB 0.771 33.325 32.500 0.091 0.000 1.172 72 K HN 0.684 nan 8.250 nan 0.000 0.452 73 I N 3.495 124.115 120.570 0.083 0.000 2.404 73 I HA 0.350 4.520 4.170 -0.001 0.000 0.293 73 I C -0.745 175.496 176.117 0.207 0.000 0.992 73 I CA -0.981 60.413 61.300 0.157 0.000 1.149 73 I CB 1.084 39.208 38.000 0.207 0.000 1.315 73 I HN 0.579 nan 8.210 nan 0.000 0.446 74 W N 7.662 128.946 121.300 -0.027 0.000 2.390 74 W HA 0.623 5.282 4.660 -0.002 0.000 0.312 74 W C -1.340 175.133 176.519 -0.077 0.000 1.123 74 W CA -0.736 56.581 57.345 -0.046 0.000 1.202 74 W CB 1.101 30.535 29.460 -0.043 0.000 1.251 74 W HN 0.079 nan 8.180 nan 0.000 0.511 75 V N 6.723 126.515 119.914 -0.203 0.000 2.577 75 V HA 0.368 4.488 4.120 -0.001 0.000 0.303 75 V C -0.664 175.219 176.094 -0.351 0.000 1.042 75 V CA -1.254 60.897 62.300 -0.247 0.000 0.872 75 V CB 1.795 33.660 31.823 0.071 0.000 0.998 75 V HN 0.390 nan 8.190 nan 0.000 0.423 76 K N 3.498 123.667 120.400 -0.385 0.000 2.579 76 K HA 0.363 4.682 4.320 -0.001 0.000 0.225 76 K C 0.768 177.122 176.600 -0.410 0.000 0.992 76 K CA -0.389 55.626 56.287 -0.455 0.000 1.018 76 K CB 1.495 33.563 32.500 -0.719 0.000 1.249 76 K HN 0.756 nan 8.250 nan 0.000 0.489 77 E N 1.894 122.026 120.200 -0.113 0.000 2.119 77 E HA -0.267 4.083 4.350 -0.001 0.000 0.221 77 E C 1.087 177.701 176.600 0.024 0.000 1.062 77 E CA 2.022 58.448 56.400 0.043 0.000 0.894 77 E CB -0.182 29.657 29.700 0.232 0.000 0.785 77 E HN 0.719 nan 8.360 nan 0.000 0.472 78 W N 0.736 122.010 121.300 -0.043 0.000 3.096 78 W HA 0.144 4.804 4.660 0.001 0.000 0.241 78 W C 0.284 176.773 176.519 -0.051 0.000 1.316 78 W CA 0.375 57.695 57.345 -0.041 0.000 1.520 78 W CB -0.238 29.202 29.460 -0.034 0.000 1.128 78 W HN 0.121 nan 8.180 nan 0.000 0.707 79 E N -0.021 119.926 120.200 -0.423 0.000 2.743 79 E HA -0.016 4.334 4.350 -0.001 0.000 0.222 79 E C -0.282 176.168 176.600 -0.250 0.000 0.959 79 E CA 0.184 56.336 56.400 -0.413 0.000 1.198 79 E CB 0.313 29.560 29.700 -0.755 0.000 1.100 79 E HN -0.001 nan 8.360 nan 0.000 0.518 80 D N -0.637 119.655 120.400 -0.179 0.000 2.837 80 D HA -0.228 4.412 4.640 -0.001 0.000 0.195 80 D C -0.226 176.011 176.300 -0.105 0.000 1.033 80 D CA 0.564 54.490 54.000 -0.124 0.000 1.021 80 D CB -0.701 40.040 40.800 -0.098 0.000 1.101 80 D HN 0.166 nan 8.370 nan 0.000 0.431 81 F N 1.547 121.292 119.950 -0.343 0.000 2.563 81 F HA 0.399 4.925 4.527 -0.001 0.000 0.363 81 F C 0.443 176.050 175.800 -0.321 0.000 1.123 81 F CA 0.396 58.188 58.000 -0.348 0.000 1.307 81 F CB 0.554 39.270 39.000 -0.474 0.000 1.115 81 F HN -0.190 nan 8.300 nan 0.000 0.592 82 K N 4.053 124.102 120.400 -0.585 0.000 2.553 82 K HA 0.392 4.711 4.320 -0.001 0.000 0.250 82 K C -1.645 174.582 176.600 -0.621 0.000 0.953 82 K CA -1.019 54.909 56.287 -0.598 0.000 0.800 82 K CB 1.885 33.979 32.500 -0.675 0.000 1.243 82 K HN 0.483 nan 8.250 nan 0.000 0.435 83 K N 1.832 121.982 120.400 -0.417 0.000 2.581 83 K HA 0.250 4.569 4.320 -0.001 0.000 0.249 83 K C -1.647 174.976 176.600 0.039 0.000 0.966 83 K CA -0.581 55.578 56.287 -0.213 0.000 0.811 83 K CB 1.772 33.974 32.500 -0.497 0.000 1.223 83 K HN 0.211 nan 8.250 nan 0.000 0.438 84 V N 5.959 125.891 119.914 0.030 0.000 2.356 84 V HA 0.075 4.194 4.120 -0.001 0.000 0.258 84 V C 1.179 177.302 176.094 0.049 0.000 1.065 84 V CA -0.365 61.942 62.300 0.011 0.000 0.935 84 V CB 0.757 32.498 31.823 -0.137 0.000 1.061 84 V HN 0.775 nan 8.190 nan 0.000 0.484 85 V N 3.674 123.636 119.914 0.079 0.000 2.427 85 V HA -0.014 4.105 4.120 -0.001 0.000 0.248 85 V C 0.994 177.134 176.094 0.076 0.000 1.051 85 V CA 1.664 64.004 62.300 0.068 0.000 1.048 85 V CB -0.055 31.799 31.823 0.050 0.000 0.666 85 V HN 0.924 nan 8.190 nan 0.000 0.456 86 E N -2.139 118.123 120.200 0.103 0.000 2.412 86 E HA 0.380 4.729 4.350 -0.001 0.000 0.279 86 E C -1.979 174.746 176.600 0.208 0.000 0.984 86 E CA -0.682 55.797 56.400 0.132 0.000 0.788 86 E CB 2.534 32.298 29.700 0.105 0.000 1.277 86 E HN 0.022 nan 8.360 nan 0.000 0.455 87 F N 3.160 123.117 119.950 0.012 0.000 3.228 87 F HA 0.315 4.841 4.527 -0.001 0.000 0.390 87 F C -0.999 174.802 175.800 0.001 0.000 1.235 87 F CA -0.496 57.489 58.000 -0.026 0.000 1.236 87 F CB 0.619 39.556 39.000 -0.105 0.000 1.855 87 F HN 0.213 nan 8.300 nan 0.000 0.647 88 K N 3.406 123.714 120.400 -0.153 0.000 2.098 88 K HA 0.590 4.910 4.320 -0.001 0.000 0.257 88 K C -1.413 175.077 176.600 -0.184 0.000 0.999 88 K CA -0.798 55.431 56.287 -0.096 0.000 0.924 88 K CB 1.327 33.788 32.500 -0.066 0.000 1.028 88 K HN 0.566 nan 8.250 nan 0.000 0.466 89 L N 3.552 124.674 121.223 -0.169 0.000 2.295 89 L HA 0.355 4.695 4.340 -0.001 0.000 0.285 89 L C -0.950 175.720 176.870 -0.333 0.000 1.035 89 L CA -0.254 54.283 54.840 -0.504 0.000 0.806 89 L CB 1.491 43.270 42.059 -0.466 0.000 1.214 89 L HN 0.432 nan 8.230 nan 0.000 0.426 90 V N 0.000 119.698 119.914 -0.359 0.000 2.409 90 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 90 V CA 0.000 62.173 62.300 -0.211 0.000 1.235 90 V CB 0.000 31.723 31.823 -0.167 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556