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_D 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 3.957 3.960 -0.005 0.000 0.244 4 G C 0.000 174.915 174.900 0.025 0.000 0.946 4 G CA 0.000 45.110 45.100 0.017 0.000 0.502 5 I N 1.999 122.582 120.570 0.022 0.000 2.392 5 I HA 0.497 4.665 4.170 -0.005 0.000 0.295 5 I C -0.241 175.891 176.117 0.025 0.000 0.985 5 I CA -0.850 60.471 61.300 0.035 0.000 1.221 5 I CB 2.207 40.226 38.000 0.031 0.000 1.366 5 I HN -0.017 nan 8.210 nan 0.000 0.467 6 V N 6.848 126.778 119.914 0.027 0.000 2.406 6 V HA 0.128 4.245 4.120 -0.005 0.000 0.272 6 V C 0.440 176.548 176.094 0.023 0.000 1.043 6 V CA -0.503 61.810 62.300 0.022 0.000 0.915 6 V CB 1.091 32.926 31.823 0.020 0.000 0.988 6 V HN 0.641 nan 8.190 nan 0.000 0.466 7 N N 4.153 122.864 118.700 0.018 0.000 2.497 7 N HA 0.150 4.888 4.740 -0.005 0.000 0.271 7 N C -0.593 174.924 175.510 0.012 0.000 1.142 7 N CA -0.188 52.869 53.050 0.012 0.000 0.965 7 N CB 1.717 40.209 38.487 0.008 0.000 1.077 7 N HN 0.383 nan 8.380 nan 0.000 0.462 8 V N 6.282 126.190 119.914 -0.009 0.000 2.408 8 V HA 0.206 4.323 4.120 -0.005 0.000 0.267 8 V C -1.584 174.520 176.094 0.016 0.000 1.047 8 V CA -0.992 61.303 62.300 -0.008 0.000 0.937 8 V CB 1.035 32.774 31.823 -0.141 0.000 0.999 8 V HN 0.637 nan 8.190 nan 0.000 0.472 9 P HA 0.219 nan 4.420 nan 0.000 0.244 9 P C 0.190 177.559 177.300 0.116 0.000 1.632 9 P CA 0.107 63.250 63.100 0.071 0.000 0.944 9 P CB -0.012 31.723 31.700 0.059 0.000 1.569 10 N N 0.410 119.221 118.700 0.184 0.000 2.610 10 N HA 0.149 4.886 4.740 -0.005 0.000 0.309 10 N C -1.818 173.882 175.510 0.318 0.000 1.536 10 N CA -1.338 51.885 53.050 0.287 0.000 0.954 10 N CB 0.702 39.481 38.487 0.487 0.000 1.310 10 N HN 0.118 nan 8.380 nan 0.000 0.502 11 P HA -0.107 nan 4.420 nan 0.000 0.216 11 P C 0.274 177.667 177.300 0.154 0.000 1.153 11 P CA 1.393 64.559 63.100 0.110 0.000 0.858 11 P CB 0.344 32.088 31.700 0.074 0.000 0.789 12 N N -1.391 117.438 118.700 0.214 0.000 2.610 12 N HA 0.111 4.848 4.740 -0.005 0.000 0.307 12 N C -0.606 175.060 175.510 0.260 0.000 1.813 12 N CA -0.382 52.815 53.050 0.245 0.000 0.901 12 N CB -0.184 38.400 38.487 0.162 0.000 1.354 12 N HN -0.086 nan 8.380 nan 0.000 0.491 13 N N 0.163 119.072 118.700 0.348 0.000 2.467 13 N HA 0.013 4.750 4.740 -0.005 0.000 0.262 13 N C 1.646 177.154 175.510 -0.004 0.000 1.234 13 N CA 0.120 53.237 53.050 0.110 0.000 0.952 13 N CB 1.047 39.504 38.487 -0.051 0.000 1.158 13 N HN 0.253 nan 8.380 nan 0.000 0.463 14 T N -1.190 113.322 114.554 -0.070 0.000 2.822 14 T HA -0.176 4.171 4.350 -0.005 0.000 0.270 14 T C 1.288 175.882 174.700 -0.178 0.000 1.064 14 T CA 1.325 63.376 62.100 -0.082 0.000 1.131 14 T CB -0.061 68.766 68.868 -0.067 0.000 0.858 14 T HN 0.424 nan 8.240 nan 0.000 0.483 15 K N 0.505 120.678 120.400 -0.377 0.000 2.057 15 K HA 0.119 4.436 4.320 -0.005 0.000 0.206 15 K C 1.959 178.370 176.600 -0.315 0.000 1.050 15 K CA 1.424 57.447 56.287 -0.440 0.000 0.935 15 K CB -0.360 31.725 32.500 -0.691 0.000 0.715 15 K HN 0.476 nan 8.250 nan 0.000 0.439 16 F N 1.459 121.330 119.950 -0.133 0.000 2.186 16 F HA -0.162 4.363 4.527 -0.004 0.000 0.299 16 F C 2.497 178.227 175.800 -0.117 0.000 1.090 16 F CA 0.592 58.511 58.000 -0.135 0.000 1.307 16 F CB -0.129 38.846 39.000 -0.042 0.000 1.019 16 F HN 0.053 nan 8.300 nan 0.000 0.489 17 Q N 0.286 120.133 119.800 0.079 0.000 2.079 17 Q HA -0.197 4.140 4.340 -0.005 0.000 0.200 17 Q C 1.900 177.729 176.000 -0.285 0.000 0.974 17 Q CA 1.382 57.146 55.803 -0.064 0.000 0.840 17 Q CB -0.185 28.610 28.738 0.094 0.000 0.898 17 Q HN 0.307 nan 8.270 nan 0.000 0.430 18 E N 0.265 120.365 120.200 -0.167 0.000 2.150 18 E HA -0.132 4.215 4.350 -0.005 0.000 0.193 18 E C 1.633 178.152 176.600 -0.135 0.000 0.985 18 E CA 0.494 56.798 56.400 -0.158 0.000 0.814 18 E CB 0.036 29.663 29.700 -0.122 0.000 0.752 18 E HN 0.107 nan 8.360 nan 0.000 0.466 19 L N 0.205 121.347 121.223 -0.136 0.000 1.994 19 L HA -0.117 4.220 4.340 -0.005 0.000 0.208 19 L C 2.157 179.005 176.870 -0.037 0.000 1.071 19 L CA 2.074 56.851 54.840 -0.104 0.000 0.745 19 L CB -1.383 40.596 42.059 -0.134 0.000 0.892 19 L HN 0.139 nan 8.230 nan 0.000 0.431 20 A N -0.837 121.903 122.820 -0.132 0.000 1.877 20 A HA -0.221 4.096 4.320 -0.005 0.000 0.216 20 A C 2.448 179.863 177.584 -0.282 0.000 1.186 20 A CA 1.605 53.544 52.037 -0.164 0.000 0.620 20 A CB -0.501 18.329 19.000 -0.284 0.000 0.822 20 A HN 0.355 nan 8.150 nan 0.000 0.443 21 R N -2.088 118.108 120.500 -0.506 0.000 2.152 21 R HA -0.104 4.233 4.340 -0.005 0.000 0.232 21 R C 1.893 178.099 176.300 -0.156 0.000 1.117 21 R CA 1.405 57.299 56.100 -0.344 0.000 0.981 21 R CB -0.415 29.693 30.300 -0.321 0.000 0.870 21 R HN 0.637 nan 8.270 nan 0.000 0.451 22 F N 1.127 120.950 119.950 -0.211 0.000 2.084 22 F HA -0.169 4.355 4.527 -0.005 0.000 0.296 22 F C 2.269 177.972 175.800 -0.162 0.000 1.111 22 F CA 1.409 59.309 58.000 -0.167 0.000 1.224 22 F CB -0.415 38.490 39.000 -0.159 0.000 0.991 22 F HN -0.016 nan 8.300 nan 0.000 0.471 23 A N 1.219 124.073 122.820 0.056 0.000 1.849 23 A HA -0.226 4.092 4.320 -0.005 0.000 0.217 23 A C 2.312 179.662 177.584 -0.390 0.000 1.202 23 A CA 2.289 54.293 52.037 -0.054 0.000 0.629 23 A CB -1.416 17.695 19.000 0.186 0.000 0.834 23 A HN 0.502 nan 8.150 nan 0.000 0.447 24 I N -0.950 119.447 120.570 -0.288 0.000 2.113 24 I HA -0.369 3.798 4.170 -0.005 0.000 0.242 24 I C 2.877 178.814 176.117 -0.300 0.000 1.064 24 I CA 2.036 63.141 61.300 -0.326 0.000 1.320 24 I CB -0.499 37.436 38.000 -0.108 0.000 1.028 24 I HN 0.348 nan 8.210 nan 0.000 0.406 25 Q N 0.379 120.012 119.800 -0.278 0.000 2.061 25 Q HA -0.263 4.074 4.340 -0.005 0.000 0.204 25 Q C 1.828 177.626 176.000 -0.337 0.000 0.984 25 Q CA 1.932 57.570 55.803 -0.276 0.000 0.846 25 Q CB -0.506 28.059 28.738 -0.288 0.000 0.902 25 Q HN 0.408 nan 8.270 nan 0.000 0.421 26 D N -1.394 118.732 120.400 -0.457 0.000 2.144 26 D HA -0.178 4.460 4.640 -0.005 0.000 0.199 26 D C 1.601 177.716 176.300 -0.309 0.000 0.984 26 D CA 0.751 54.506 54.000 -0.408 0.000 0.834 26 D CB -0.172 40.347 40.800 -0.469 0.000 0.955 26 D HN 0.307 nan 8.370 nan 0.000 0.465 27 Y N 1.480 121.465 120.300 -0.524 0.000 2.097 27 Y HA -0.239 4.308 4.550 -0.005 0.000 0.282 27 Y C 1.924 177.631 175.900 -0.322 0.000 1.152 27 Y CA 1.993 59.785 58.100 -0.512 0.000 1.136 27 Y CB -0.542 37.381 38.460 -0.895 0.000 0.975 27 Y HN 0.007 nan 8.280 nan 0.000 0.498 28 N N 0.576 119.100 118.700 -0.293 0.000 2.120 28 N HA -0.204 4.533 4.740 -0.005 0.000 0.188 28 N C 1.927 177.253 175.510 -0.307 0.000 1.024 28 N CA 1.594 54.459 53.050 -0.308 0.000 0.852 28 N CB -0.538 37.838 38.487 -0.185 0.000 1.003 28 N HN 0.433 nan 8.380 nan 0.000 0.424 29 K N 1.135 121.381 120.400 -0.256 0.000 2.097 29 K HA -0.088 4.230 4.320 -0.005 0.000 0.206 29 K C 1.430 177.905 176.600 -0.209 0.000 1.049 29 K CA 1.006 57.170 56.287 -0.204 0.000 0.933 29 K CB 0.219 32.608 32.500 -0.185 0.000 0.717 29 K HN -0.048 nan 8.250 nan 0.000 0.442 30 K N 0.368 120.616 120.400 -0.255 0.000 2.076 30 K HA -0.035 4.282 4.320 -0.005 0.000 0.204 30 K C 1.952 178.395 176.600 -0.262 0.000 1.051 30 K CA 1.040 57.193 56.287 -0.223 0.000 0.949 30 K CB 0.013 32.397 32.500 -0.193 0.000 0.726 30 K HN 0.253 nan 8.250 nan 0.000 0.443 31 Q N 0.737 120.283 119.800 -0.422 0.000 2.403 31 Q HA 0.028 4.365 4.340 -0.005 0.000 0.203 31 Q C -0.222 175.590 176.000 -0.313 0.000 0.932 31 Q CA -0.139 55.421 55.803 -0.405 0.000 0.945 31 Q CB -0.236 28.090 28.738 -0.687 0.000 1.045 31 Q HN 0.192 nan 8.270 nan 0.000 0.511 32 N N 0.890 119.411 118.700 -0.298 0.000 2.688 32 N HA -0.180 4.557 4.740 -0.005 0.000 0.258 32 N C -0.921 174.313 175.510 -0.461 0.000 1.016 32 N CA 0.851 53.744 53.050 -0.262 0.000 0.747 32 N CB -0.689 37.722 38.487 -0.125 0.000 0.895 32 N HN 0.384 nan 8.380 nan 0.000 0.543 33 A N 0.791 123.289 122.820 -0.537 0.000 2.252 33 A HA 0.612 4.929 4.320 -0.005 0.000 0.305 33 A C 0.384 177.471 177.584 -0.827 0.000 1.097 33 A CA -0.293 51.375 52.037 -0.616 0.000 0.849 33 A CB 0.620 19.453 19.000 -0.279 0.000 1.142 33 A HN 0.493 nan 8.150 nan 0.000 0.499 34 H N 0.382 119.467 119.070 0.025 0.000 2.562 34 H HA 0.218 4.771 4.556 -0.005 0.000 0.249 34 H C -0.915 174.442 175.328 0.049 0.000 1.195 34 H CA -0.446 55.617 56.048 0.024 0.000 0.938 34 H CB 0.112 29.886 29.762 0.020 0.000 1.891 34 H HN 0.395 nan 8.280 nan 0.000 0.595 35 L N 1.631 122.894 121.223 0.067 0.000 2.290 35 L HA 0.385 4.722 4.340 -0.005 0.000 0.284 35 L C -0.356 176.548 176.870 0.056 0.000 1.078 35 L CA -0.054 54.834 54.840 0.080 0.000 0.815 35 L CB 0.854 42.966 42.059 0.089 0.000 1.162 35 L HN 0.084 nan 8.230 nan 0.000 0.435 36 E N 4.197 124.443 120.200 0.077 0.000 2.290 36 E HA 0.280 4.627 4.350 -0.005 0.000 0.274 36 E C -1.337 175.351 176.600 0.147 0.000 0.889 36 E CA -0.586 55.872 56.400 0.098 0.000 0.760 36 E CB 1.618 31.368 29.700 0.084 0.000 1.206 36 E HN 0.529 nan 8.360 nan 0.000 0.419 37 F N 2.970 122.922 119.950 0.003 0.000 2.637 37 F HA -0.147 4.377 4.527 -0.005 0.000 0.372 37 F C 0.472 176.291 175.800 0.032 0.000 1.107 37 F CA 0.617 58.627 58.000 0.018 0.000 1.325 37 F CB 0.493 39.505 39.000 0.019 0.000 1.016 37 F HN 0.299 nan 8.300 nan 0.000 0.593 38 V N 2.735 122.248 119.914 -0.670 0.000 3.001 38 V HA 0.166 4.283 4.120 -0.005 0.000 0.228 38 V C -0.080 175.327 176.094 -1.145 0.000 1.204 38 V CA 0.899 62.815 62.300 -0.640 0.000 1.247 38 V CB 0.230 31.868 31.823 -0.308 0.000 1.093 38 V HN 0.833 nan 8.190 nan 0.000 0.504 39 E N -0.011 119.477 120.200 -1.187 0.000 2.429 39 E HA 0.263 4.610 4.350 -0.005 0.000 0.280 39 E C -1.800 174.725 176.600 -0.126 0.000 1.068 39 E CA -0.766 55.215 56.400 -0.699 0.000 0.837 39 E CB 1.298 30.848 29.700 -0.250 0.000 1.357 39 E HN 0.337 nan 8.360 nan 0.000 0.455 40 N N 0.846 119.665 118.700 0.199 0.000 2.414 40 N HA 0.155 4.892 4.740 -0.005 0.000 0.256 40 N C 0.588 176.159 175.510 0.102 0.000 1.029 40 N CA -0.375 52.810 53.050 0.225 0.000 0.948 40 N CB 1.378 40.005 38.487 0.233 0.000 1.102 40 N HN 0.356 nan 8.380 nan 0.000 0.496 41 L N 3.128 124.396 121.223 0.074 0.000 2.056 41 L HA 0.040 4.377 4.340 -0.005 0.000 0.207 41 L C 0.382 177.272 176.870 0.032 0.000 1.078 41 L CA 1.583 56.446 54.840 0.038 0.000 0.749 41 L CB -0.227 41.848 42.059 0.026 0.000 0.901 41 L HN 0.684 nan 8.230 nan 0.000 0.433 42 N N -1.584 117.137 118.700 0.035 0.000 2.710 42 N HA 0.218 4.955 4.740 -0.005 0.000 0.257 42 N C -2.013 173.494 175.510 -0.005 0.000 1.140 42 N CA -0.451 52.605 53.050 0.010 0.000 0.953 42 N CB 1.465 39.957 38.487 0.008 0.000 1.664 42 N HN -0.183 nan 8.380 nan 0.000 0.497 43 V N 2.265 122.138 119.914 -0.068 0.000 2.656 43 V HA 0.577 4.694 4.120 -0.005 0.000 0.307 43 V C -0.404 175.661 176.094 -0.048 0.000 1.051 43 V CA -0.593 61.646 62.300 -0.102 0.000 0.893 43 V CB 1.876 33.446 31.823 -0.421 0.000 0.999 43 V HN 0.574 nan 8.190 nan 0.000 0.426 44 K N 2.718 123.156 120.400 0.063 0.000 2.422 44 K HA 0.587 4.904 4.320 -0.005 0.000 0.251 44 K C -1.097 175.575 176.600 0.120 0.000 0.933 44 K CA -0.723 55.619 56.287 0.093 0.000 0.798 44 K CB 2.764 35.339 32.500 0.125 0.000 1.238 44 K HN 0.741 nan 8.250 nan 0.000 0.428 45 E N 2.990 123.198 120.200 0.014 0.000 2.266 45 E HA 0.242 4.590 4.350 -0.005 0.000 0.268 45 E C -1.740 174.806 176.600 -0.090 0.000 0.879 45 E CA -0.446 55.836 56.400 -0.197 0.000 0.762 45 E CB 2.226 31.781 29.700 -0.242 0.000 1.199 45 E HN 0.630 nan 8.360 nan 0.000 0.422 46 Q N 3.225 122.933 119.800 -0.153 0.000 2.268 46 Q HA 0.276 4.613 4.340 -0.005 0.000 0.266 46 Q C -1.556 174.418 176.000 -0.043 0.000 1.006 46 Q CA -0.683 55.108 55.803 -0.021 0.000 0.824 46 Q CB 2.012 30.830 28.738 0.133 0.000 1.306 46 Q HN 0.383 nan 8.270 nan 0.000 0.424 47 V N 4.973 124.888 119.914 0.002 0.000 2.364 47 V HA 0.063 4.180 4.120 -0.005 0.000 0.252 47 V C 0.834 176.978 176.094 0.085 0.000 1.075 47 V CA 0.141 62.463 62.300 0.037 0.000 1.033 47 V CB 0.103 31.954 31.823 0.046 0.000 1.116 47 V HN 0.656 nan 8.190 nan 0.000 0.488 48 V N 4.448 124.442 119.914 0.133 0.000 3.541 48 V HA 0.258 4.375 4.120 -0.005 0.000 0.147 48 V C 1.764 178.017 176.094 0.265 0.000 1.193 48 V CA 0.843 63.254 62.300 0.186 0.000 1.426 48 V CB 0.094 32.041 31.823 0.207 0.000 1.157 48 V HN 0.775 nan 8.190 nan 0.000 0.420 49 A N -1.301 121.804 122.820 0.476 0.000 2.545 49 A HA 0.685 5.002 4.320 -0.005 0.000 0.277 49 A C 0.594 178.412 177.584 0.389 0.000 1.301 49 A CA 0.810 53.119 52.037 0.453 0.000 0.935 49 A CB -0.332 18.992 19.000 0.542 0.000 1.093 49 A HN 1.009 nan 8.150 nan 0.000 0.519 50 G N -0.560 108.412 108.800 0.287 0.000 3.019 50 G HA2 0.381 4.338 3.960 -0.005 0.000 0.125 50 G HA3 0.381 4.338 3.960 -0.005 0.000 0.125 50 G C -1.204 173.746 174.900 0.083 0.000 1.193 50 G CA -0.159 44.974 45.100 0.054 0.000 1.432 50 G HN 0.288 nan 8.290 nan 0.000 0.687 51 I N 0.943 121.509 120.570 -0.006 0.000 2.586 51 I HA 0.384 4.551 4.170 -0.005 0.000 0.288 51 I C -0.973 175.135 176.117 -0.015 0.000 1.147 51 I CA -0.564 60.716 61.300 -0.033 0.000 1.047 51 I CB 2.259 40.161 38.000 -0.163 0.000 1.244 51 I HN 0.436 nan 8.210 nan 0.000 0.429 52 M N 7.159 126.747 119.600 -0.021 0.000 2.120 52 M HA 0.400 4.877 4.480 -0.005 0.000 0.354 52 M C -1.590 174.429 176.300 -0.469 0.000 1.287 52 M CA 0.280 55.516 55.300 -0.107 0.000 1.103 52 M CB 0.165 32.654 32.600 -0.184 0.000 1.623 52 M HN 0.293 nan 8.290 nan 0.000 0.471 53 Y N 4.401 124.545 120.300 -0.261 0.000 2.387 53 Y HA 0.510 5.057 4.550 -0.005 0.000 0.330 53 Y C -1.225 174.458 175.900 -0.360 0.000 1.133 53 Y CA 0.033 57.993 58.100 -0.233 0.000 1.152 53 Y CB 1.323 39.744 38.460 -0.064 0.000 1.215 53 Y HN 0.563 nan 8.280 nan 0.000 0.466 54 Y N 3.543 123.954 120.300 0.184 0.000 2.332 54 Y HA 0.606 5.154 4.550 -0.004 0.000 0.326 54 Y C -0.653 175.300 175.900 0.088 0.000 0.978 54 Y CA -0.762 57.403 58.100 0.108 0.000 1.205 54 Y CB 1.053 39.543 38.460 0.050 0.000 1.131 54 Y HN 0.293 nan 8.280 nan 0.000 0.462 55 I N 1.976 122.676 120.570 0.216 0.000 2.689 55 I HA 0.533 4.700 4.170 -0.005 0.000 0.299 55 I C -0.477 175.705 176.117 0.109 0.000 1.059 55 I CA -0.811 60.570 61.300 0.135 0.000 1.055 55 I CB 2.661 40.731 38.000 0.117 0.000 1.243 55 I HN 0.425 nan 8.210 nan 0.000 0.425 56 T N 6.417 121.020 114.554 0.082 0.000 2.812 56 T HA 0.591 4.938 4.350 -0.005 0.000 0.282 56 T C -0.657 174.100 174.700 0.094 0.000 0.990 56 T CA -0.539 61.597 62.100 0.061 0.000 0.960 56 T CB 0.968 69.851 68.868 0.025 0.000 0.948 56 T HN 0.365 nan 8.240 nan 0.000 0.438 57 L N 1.208 122.509 121.223 0.130 0.000 2.301 57 L HA 1.048 5.386 4.340 -0.005 0.000 0.264 57 L C -0.568 176.397 176.870 0.158 0.000 1.016 57 L CA -1.433 53.521 54.840 0.191 0.000 0.821 57 L CB 0.894 43.163 42.059 0.349 0.000 1.346 57 L HN 0.632 nan 8.230 nan 0.000 0.429 58 A N 1.016 123.890 122.820 0.091 0.000 2.276 58 A HA 0.860 5.178 4.320 -0.005 0.000 0.316 58 A C -0.115 177.488 177.584 0.032 0.000 1.229 58 A CA -0.045 52.023 52.037 0.052 0.000 0.851 58 A CB 0.696 19.674 19.000 -0.038 0.000 1.165 58 A HN 1.326 nan 8.150 nan 0.000 0.513 59 A N 1.926 124.841 122.820 0.158 0.000 2.454 59 A HA 0.836 5.153 4.320 -0.005 0.000 0.302 59 A C -0.162 177.511 177.584 0.148 0.000 1.079 59 A CA -0.477 51.641 52.037 0.136 0.000 0.731 59 A CB 1.369 20.408 19.000 0.065 0.000 1.299 59 A HN 0.697 nan 8.150 nan 0.000 0.413 60 T N 1.261 115.874 114.554 0.098 0.000 2.797 60 T HA 0.456 4.804 4.350 -0.005 0.000 0.279 60 T C -1.010 173.759 174.700 0.115 0.000 0.991 60 T CA 0.009 62.167 62.100 0.097 0.000 0.979 60 T CB 1.052 69.952 68.868 0.054 0.000 0.943 60 T HN 0.693 nan 8.240 nan 0.000 0.444 61 D N 1.546 122.023 120.400 0.127 0.000 2.210 61 D HA 0.205 4.842 4.640 -0.005 0.000 0.249 61 D C 0.944 177.304 176.300 0.099 0.000 1.078 61 D CA -0.275 53.803 54.000 0.131 0.000 0.875 61 D CB 1.137 42.020 40.800 0.139 0.000 1.175 61 D HN 0.420 nan 8.370 nan 0.000 0.440 62 D N 2.304 122.768 120.400 0.106 0.000 2.091 62 D HA -0.085 4.552 4.640 -0.005 0.000 0.199 62 D C 0.618 176.959 176.300 0.068 0.000 0.980 62 D CA 0.541 54.591 54.000 0.083 0.000 0.831 62 D CB 0.191 41.048 40.800 0.094 0.000 0.987 62 D HN 0.462 nan 8.370 nan 0.000 0.460 63 A N 0.170 123.037 122.820 0.079 0.000 2.728 63 A HA 0.488 4.805 4.320 -0.005 0.000 0.258 63 A C 0.682 178.302 177.584 0.060 0.000 1.454 63 A CA 0.745 52.820 52.037 0.064 0.000 1.146 63 A CB -0.405 18.637 19.000 0.070 0.000 0.985 63 A HN 0.388 nan 8.150 nan 0.000 0.603 64 G N -1.073 107.762 108.800 0.058 0.000 2.593 64 G HA2 0.401 4.358 3.960 -0.005 0.000 0.103 64 G HA3 0.401 4.358 3.960 -0.005 0.000 0.103 64 G C -0.325 174.605 174.900 0.050 0.000 1.103 64 G CA 0.163 45.294 45.100 0.051 0.000 1.109 64 G HN 0.281 nan 8.290 nan 0.000 0.516 65 K N -1.283 119.150 120.400 0.054 0.000 1.648 65 K HA 0.299 4.616 4.320 -0.005 0.000 0.269 65 K C -0.745 175.892 176.600 0.062 0.000 0.680 65 K CA -0.777 55.540 56.287 0.050 0.000 0.380 65 K CB 0.501 33.019 32.500 0.030 0.000 2.362 65 K HN 0.348 nan 8.250 nan 0.000 0.814 66 K N 2.351 122.777 120.400 0.043 0.000 2.484 66 K HA 0.031 4.348 4.320 -0.005 0.000 0.280 66 K C -1.202 175.426 176.600 0.048 0.000 1.013 66 K CA 1.020 57.336 56.287 0.048 0.000 1.029 66 K CB 0.357 32.867 32.500 0.016 0.000 0.902 66 K HN 0.215 nan 8.250 nan 0.000 0.481 67 K N 4.145 124.599 120.400 0.091 0.000 2.498 67 K HA 0.388 4.705 4.320 -0.005 0.000 0.254 67 K C -0.929 175.688 176.600 0.027 0.000 0.933 67 K CA -0.637 55.654 56.287 0.008 0.000 0.806 67 K CB 1.753 34.243 32.500 -0.015 0.000 1.301 67 K HN 0.447 nan 8.250 nan 0.000 0.432 68 I N 3.527 124.013 120.570 -0.139 0.000 2.315 68 I HA 0.293 4.461 4.170 -0.005 0.000 0.291 68 I C -0.745 175.200 176.117 -0.287 0.000 1.006 68 I CA -0.573 60.675 61.300 -0.087 0.000 1.265 68 I CB 0.455 38.411 38.000 -0.074 0.000 1.387 68 I HN 0.470 nan 8.210 nan 0.000 0.475 69 Y N 5.718 125.918 120.300 -0.167 0.000 2.567 69 Y HA 0.534 5.082 4.550 -0.002 0.000 0.333 69 Y C -0.088 175.639 175.900 -0.288 0.000 1.106 69 Y CA -1.038 56.853 58.100 -0.349 0.000 1.157 69 Y CB 1.554 39.637 38.460 -0.628 0.000 1.277 69 Y HN 0.337 nan 8.280 nan 0.000 0.490 70 K N 1.116 121.390 120.400 -0.209 0.000 2.507 70 K HA 0.845 5.162 4.320 -0.005 0.000 0.251 70 K C -1.509 175.018 176.600 -0.121 0.000 0.943 70 K CA -0.820 55.405 56.287 -0.103 0.000 0.794 70 K CB 2.341 34.808 32.500 -0.054 0.000 1.188 70 K HN 0.667 nan 8.250 nan 0.000 0.428 71 A N 2.772 125.608 122.820 0.027 0.000 2.355 71 A HA 0.696 5.013 4.320 -0.005 0.000 0.324 71 A C -1.009 176.694 177.584 0.199 0.000 1.117 71 A CA -0.843 51.293 52.037 0.165 0.000 0.785 71 A CB 1.167 20.354 19.000 0.311 0.000 1.254 71 A HN 0.647 nan 8.150 nan 0.000 0.453 72 K N 1.240 121.765 120.400 0.208 0.000 2.463 72 K HA 0.615 4.932 4.320 -0.005 0.000 0.255 72 K C -1.629 175.062 176.600 0.152 0.000 0.942 72 K CA -0.109 56.277 56.287 0.165 0.000 0.814 72 K CB 2.168 34.779 32.500 0.185 0.000 1.122 72 K HN 0.644 nan 8.250 nan 0.000 0.425 73 I N 2.395 123.043 120.570 0.129 0.000 2.512 73 I HA 0.320 4.487 4.170 -0.005 0.000 0.287 73 I C -1.564 174.675 176.117 0.203 0.000 1.069 73 I CA -0.817 60.578 61.300 0.158 0.000 1.056 73 I CB 0.969 39.043 38.000 0.124 0.000 1.229 73 I HN 0.693 nan 8.210 nan 0.000 0.429 74 W N 8.322 129.614 121.300 -0.013 0.000 2.311 74 W HA 0.545 5.202 4.660 -0.005 0.000 0.310 74 W C -1.299 175.205 176.519 -0.025 0.000 1.274 74 W CA -0.499 56.840 57.345 -0.010 0.000 1.215 74 W CB 1.219 30.686 29.460 0.011 0.000 1.227 74 W HN 0.183 nan 8.180 nan 0.000 0.523 75 V N 7.659 127.469 119.914 -0.174 0.000 2.349 75 V HA 0.223 4.340 4.120 -0.005 0.000 0.284 75 V C -0.136 175.686 176.094 -0.454 0.000 1.014 75 V CA -1.181 60.960 62.300 -0.264 0.000 0.826 75 V CB 1.253 33.092 31.823 0.028 0.000 1.009 75 V HN 0.331 nan 8.190 nan 0.000 0.431 76 K N 3.905 123.954 120.400 -0.585 0.000 2.229 76 K HA 0.191 4.508 4.320 -0.005 0.000 0.247 76 K C 1.271 177.531 176.600 -0.567 0.000 1.117 76 K CA -0.194 55.659 56.287 -0.723 0.000 1.036 76 K CB 0.667 32.608 32.500 -0.932 0.000 1.654 76 K HN 0.869 nan 8.250 nan 0.000 0.405 77 E N 1.978 121.981 120.200 -0.329 0.000 2.169 77 E HA -0.221 4.126 4.350 -0.005 0.000 0.202 77 E C 0.617 177.191 176.600 -0.042 0.000 1.016 77 E CA 1.328 57.661 56.400 -0.111 0.000 0.817 77 E CB -0.199 29.543 29.700 0.069 0.000 0.736 77 E HN 0.681 nan 8.360 nan 0.000 0.462 78 W N 0.468 121.735 121.300 -0.056 0.000 3.269 78 W HA 0.486 5.143 4.660 -0.005 0.000 0.413 78 W C 0.282 176.773 176.519 -0.047 0.000 1.057 78 W CA -0.195 57.122 57.345 -0.046 0.000 1.953 78 W CB -0.219 29.215 29.460 -0.044 0.000 1.053 78 W HN 0.107 nan 8.180 nan 0.000 0.753 79 E N 0.565 120.633 120.200 -0.219 0.000 2.744 79 E HA -0.035 4.312 4.350 -0.005 0.000 0.210 79 E C 0.204 176.753 176.600 -0.085 0.000 0.950 79 E CA 0.019 56.294 56.400 -0.208 0.000 1.282 79 E CB 0.070 29.470 29.700 -0.500 0.000 1.123 79 E HN -0.087 nan 8.360 nan 0.000 0.544 80 D N 0.814 121.165 120.400 -0.081 0.000 2.701 80 D HA -0.245 4.392 4.640 -0.005 0.000 0.235 80 D C -0.853 175.406 176.300 -0.067 0.000 1.155 80 D CA 0.977 54.932 54.000 -0.074 0.000 0.649 80 D CB -0.934 39.843 40.800 -0.038 0.000 1.050 80 D HN 0.171 nan 8.370 nan 0.000 0.425 81 F N 0.859 120.616 119.950 -0.323 0.000 2.422 81 F HA 0.444 4.968 4.527 -0.005 0.000 0.333 81 F C 0.260 175.825 175.800 -0.392 0.000 1.095 81 F CA -0.290 57.504 58.000 -0.344 0.000 1.038 81 F CB 1.105 39.852 39.000 -0.421 0.000 1.156 81 F HN -0.257 nan 8.300 nan 0.000 0.483 82 K N 3.363 123.111 120.400 -1.087 0.000 2.498 82 K HA 0.640 4.957 4.320 -0.005 0.000 0.254 82 K C -1.684 174.409 176.600 -0.845 0.000 0.933 82 K CA -1.141 54.597 56.287 -0.915 0.000 0.806 82 K CB 2.234 33.975 32.500 -1.264 0.000 1.301 82 K HN 0.353 nan 8.250 nan 0.000 0.432 83 K N 0.904 121.106 120.400 -0.329 0.000 2.565 83 K HA 0.352 4.670 4.320 -0.005 0.000 0.251 83 K C -1.739 174.958 176.600 0.161 0.000 0.956 83 K CA -0.624 55.667 56.287 0.006 0.000 0.809 83 K CB 1.768 34.401 32.500 0.222 0.000 1.267 83 K HN 0.425 nan 8.250 nan 0.000 0.438 84 V N 5.685 125.739 119.914 0.234 0.000 2.389 84 V HA 0.112 4.229 4.120 -0.005 0.000 0.264 84 V C 0.852 177.050 176.094 0.174 0.000 1.049 84 V CA -0.410 62.020 62.300 0.217 0.000 0.932 84 V CB 1.040 32.985 31.823 0.202 0.000 1.011 84 V HN 0.745 nan 8.190 nan 0.000 0.475 85 V N 3.497 123.511 119.914 0.167 0.000 2.878 85 V HA 0.158 4.275 4.120 -0.005 0.000 0.250 85 V C 0.782 176.956 176.094 0.134 0.000 1.075 85 V CA 0.989 63.363 62.300 0.124 0.000 1.096 85 V CB -0.087 31.786 31.823 0.083 0.000 0.724 85 V HN 0.934 nan 8.190 nan 0.000 0.467 86 E N -1.047 119.259 120.200 0.177 0.000 2.372 86 E HA 0.471 4.818 4.350 -0.005 0.000 0.279 86 E C -2.166 174.605 176.600 0.284 0.000 0.946 86 E CA -0.639 55.877 56.400 0.193 0.000 0.769 86 E CB 2.609 32.399 29.700 0.151 0.000 1.230 86 E HN 0.047 nan 8.360 nan 0.000 0.442 87 F N 3.729 123.735 119.950 0.094 0.000 2.605 87 F HA 0.426 4.951 4.527 -0.003 0.000 0.320 87 F C -1.701 174.140 175.800 0.069 0.000 1.159 87 F CA -0.347 57.699 58.000 0.076 0.000 0.999 87 F CB 1.092 40.127 39.000 0.058 0.000 1.258 87 F HN 0.399 nan 8.300 nan 0.000 0.464 88 K N 5.703 125.912 120.400 -0.318 0.000 2.569 88 K HA 0.521 4.838 4.320 -0.005 0.000 0.259 88 K C -2.217 174.196 176.600 -0.313 0.000 0.932 88 K CA -1.108 55.069 56.287 -0.183 0.000 0.833 88 K CB 2.081 34.546 32.500 -0.059 0.000 1.340 88 K HN 0.581 nan 8.250 nan 0.000 0.429 89 L N 2.274 123.298 121.223 -0.333 0.000 2.467 89 L HA 0.319 4.656 4.340 -0.005 0.000 0.270 89 L C -0.329 176.341 176.870 -0.334 0.000 1.205 89 L CA 0.045 54.542 54.840 -0.572 0.000 0.828 89 L CB 1.453 43.154 42.059 -0.598 0.000 1.101 89 L HN 0.634 nan 8.230 nan 0.000 0.479 90 V N 0.000 119.723 119.914 -0.319 0.000 2.409 90 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 90 V CA 0.000 62.187 62.300 -0.189 0.000 1.235 90 V CB 0.000 31.731 31.823 -0.154 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556