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 1s3o_1_B DATA FIRST_RESID 10 DATA SEQUENCE LERSLNRVHL LGRVGQDPVL RQVEGKNPVT IFSLATNEMW RSXXXXXXXX DATA SEQUENCE XXXXXKTTWH RISVFRPGLR DVAYQYVKKG SRIYLEGKID YGEYMDKNNV DATA SEQUENCE RRQATTIIAD NIIFLSD 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.869 176.870 -0.002 0.000 1.165 10 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 10 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 11 E N 1.067 121.266 120.200 -0.001 0.000 7.049 11 E HA -0.169 4.180 4.350 -0.001 0.000 0.448 11 E C -0.371 176.228 176.600 -0.001 0.000 0.319 11 E CA 0.951 57.351 56.400 -0.001 0.000 0.705 11 E CB 0.198 29.898 29.700 -0.000 0.000 0.907 11 E HN 0.270 nan 8.360 nan 0.000 0.349 12 R N 1.693 122.193 120.500 -0.000 0.000 2.500 12 R HA 0.680 5.019 4.340 -0.001 0.000 0.277 12 R C -0.130 176.171 176.300 0.001 0.000 1.026 12 R CA -0.564 55.536 56.100 -0.001 0.000 1.058 12 R CB 1.689 31.988 30.300 -0.001 0.000 1.078 12 R HN 0.501 nan 8.270 nan 0.000 0.509 13 S N 0.687 116.387 115.700 -0.001 0.000 2.704 13 S HA 0.595 5.064 4.470 -0.001 0.000 0.296 13 S C -0.792 173.807 174.600 -0.001 0.000 1.138 13 S CA -0.793 57.407 58.200 0.000 0.000 0.875 13 S CB 1.978 65.179 63.200 0.000 0.000 1.151 13 S HN 0.414 nan 8.310 nan 0.000 0.500 14 L N 2.256 123.479 121.223 0.000 0.000 2.381 14 L HA 0.627 4.966 4.340 -0.001 0.000 0.274 14 L C -1.577 175.288 176.870 -0.008 0.000 0.988 14 L CA -0.408 54.430 54.840 -0.003 0.000 0.824 14 L CB 1.535 43.598 42.059 0.007 0.000 1.263 14 L HN 0.682 nan 8.230 nan 0.000 0.410 15 N N 5.378 124.062 118.700 -0.027 0.000 2.558 15 N HA 0.445 5.184 4.740 -0.001 0.000 0.285 15 N C -1.656 173.806 175.510 -0.079 0.000 1.112 15 N CA -0.443 52.581 53.050 -0.042 0.000 0.857 15 N CB 1.583 40.043 38.487 -0.045 0.000 1.376 15 N HN 0.665 nan 8.380 nan 0.000 0.526 16 R N 3.047 123.487 120.500 -0.100 0.000 2.508 16 R HA 0.416 4.755 4.340 -0.001 0.000 0.283 16 R C -1.920 174.228 176.300 -0.253 0.000 1.120 16 R CA -0.626 55.355 56.100 -0.198 0.000 0.958 16 R CB 1.585 31.763 30.300 -0.204 0.000 1.215 16 R HN 0.265 nan 8.270 nan 0.000 0.427 17 V N 4.428 124.161 119.914 -0.302 0.000 2.581 17 V HA 0.553 4.672 4.120 -0.001 0.000 0.303 17 V C -1.369 174.478 176.094 -0.411 0.000 1.041 17 V CA -0.490 61.652 62.300 -0.264 0.000 0.907 17 V CB 1.728 33.444 31.823 -0.179 0.000 0.994 17 V HN 0.879 nan 8.190 nan 0.000 0.442 18 H N 6.066 125.043 119.070 -0.156 0.000 2.589 18 H HA 0.726 5.281 4.556 -0.001 0.000 0.335 18 H C -0.678 174.482 175.328 -0.279 0.000 1.019 18 H CA -0.387 55.523 56.048 -0.231 0.000 1.213 18 H CB 1.418 31.139 29.762 -0.069 0.000 1.472 18 H HN 0.606 nan 8.280 nan 0.000 0.508 19 L N 3.040 124.056 121.223 -0.345 0.000 2.354 19 L HA 0.582 4.921 4.340 -0.001 0.000 0.264 19 L C -1.300 175.377 176.870 -0.321 0.000 1.008 19 L CA -1.183 53.474 54.840 -0.304 0.000 0.819 19 L CB 2.313 44.139 42.059 -0.389 0.000 1.339 19 L HN 0.383 nan 8.230 nan 0.000 0.420 20 L N 1.100 122.253 121.223 -0.116 0.000 2.580 20 L HA 0.918 5.258 4.340 -0.001 0.000 0.266 20 L C -0.645 176.224 176.870 -0.002 0.000 0.955 20 L CA 0.369 55.221 54.840 0.019 0.000 0.886 20 L CB 1.659 43.826 42.059 0.181 0.000 1.263 20 L HN 0.685 nan 8.230 nan 0.000 0.406 21 G N 3.322 112.125 108.800 0.004 0.000 2.490 21 G HA2 0.424 4.384 3.960 -0.001 0.000 0.308 21 G HA3 0.424 4.384 3.960 -0.001 0.000 0.308 21 G C -1.629 173.285 174.900 0.023 0.000 1.286 21 G CA -1.044 44.055 45.100 -0.002 0.000 0.825 21 G HN 0.401 nan 8.290 nan 0.000 0.479 22 R N 0.299 120.806 120.500 0.010 0.000 2.229 22 R HA 0.477 4.816 4.340 -0.001 0.000 0.328 22 R C -0.193 176.170 176.300 0.105 0.000 1.009 22 R CA -0.477 55.651 56.100 0.047 0.000 0.864 22 R CB 1.574 31.893 30.300 0.030 0.000 1.085 22 R HN 0.287 nan 8.270 nan 0.000 0.453 23 V N 2.611 122.618 119.914 0.156 0.000 2.585 23 V HA 0.047 4.167 4.120 -0.001 0.000 0.296 23 V C 1.514 177.770 176.094 0.270 0.000 1.035 23 V CA 0.768 63.220 62.300 0.253 0.000 1.084 23 V CB 1.320 33.239 31.823 0.159 0.000 0.953 23 V HN 1.020 nan 8.190 nan 0.000 0.483 24 G N 3.997 113.046 108.800 0.415 0.000 2.762 24 G HA2 0.170 4.129 3.960 -0.001 0.000 0.209 24 G HA3 0.170 4.129 3.960 -0.001 0.000 0.209 24 G C 0.351 175.399 174.900 0.247 0.000 1.134 24 G CA 0.239 45.619 45.100 0.466 0.000 0.781 24 G HN 0.737 nan 8.290 nan 0.000 0.528 25 Q N -0.034 119.898 119.800 0.220 0.000 2.484 25 Q HA 0.469 4.808 4.340 -0.001 0.000 0.285 25 Q C -1.782 174.291 176.000 0.122 0.000 1.097 25 Q CA -1.013 54.868 55.803 0.129 0.000 0.802 25 Q CB 1.720 30.519 28.738 0.102 0.000 1.444 25 Q HN -0.088 nan 8.270 nan 0.000 0.429 26 D N 2.904 123.345 120.400 0.068 0.000 2.350 26 D HA 0.194 4.833 4.640 -0.001 0.000 0.249 26 D C -2.034 174.312 176.300 0.076 0.000 1.119 26 D CA -0.923 53.094 54.000 0.030 0.000 0.886 26 D CB 0.937 41.732 40.800 -0.008 0.000 1.195 26 D HN 0.400 nan 8.370 nan 0.000 0.437 27 P HA -0.063 nan 4.420 nan 0.000 0.267 27 P C -0.334 177.100 177.300 0.223 0.000 1.195 27 P CA -0.078 63.130 63.100 0.180 0.000 0.773 27 P CB 0.837 32.622 31.700 0.142 0.000 0.837 28 V N 3.561 123.618 119.914 0.238 0.000 2.656 28 V HA 0.295 4.414 4.120 -0.001 0.000 0.307 28 V C 0.181 176.342 176.094 0.113 0.000 1.051 28 V CA -0.854 61.547 62.300 0.169 0.000 0.893 28 V CB 1.897 33.779 31.823 0.098 0.000 0.999 28 V HN 0.342 nan 8.190 nan 0.000 0.426 29 L N 5.477 126.704 121.223 0.007 0.000 2.264 29 L HA 0.622 4.961 4.340 -0.001 0.000 0.289 29 L C 0.081 176.890 176.870 -0.101 0.000 1.044 29 L CA -0.127 54.636 54.840 -0.129 0.000 0.807 29 L CB 1.284 43.149 42.059 -0.323 0.000 1.192 29 L HN 0.598 nan 8.230 nan 0.000 0.425 30 R N 1.763 122.196 120.500 -0.111 0.000 2.987 30 R HA 0.570 4.909 4.340 -0.001 0.000 0.248 30 R C -1.453 174.774 176.300 -0.122 0.000 1.264 30 R CA -0.766 55.273 56.100 -0.102 0.000 1.026 30 R CB 1.389 31.636 30.300 -0.089 0.000 1.286 30 R HN 0.432 nan 8.270 nan 0.000 0.483 31 Q N 0.306 120.047 119.800 -0.097 0.000 2.294 31 Q HA 0.470 4.809 4.340 -0.001 0.000 0.264 31 Q C -1.667 174.299 176.000 -0.058 0.000 0.992 31 Q CA -0.528 55.227 55.803 -0.080 0.000 0.747 31 Q CB 1.988 30.691 28.738 -0.057 0.000 1.262 31 Q HN 0.374 nan 8.270 nan 0.000 0.452 32 V N 4.727 124.615 119.914 -0.045 0.000 2.546 32 V HA 0.254 4.373 4.120 -0.001 0.000 0.284 32 V C 0.710 176.827 176.094 0.039 0.000 1.050 32 V CA 0.019 62.334 62.300 0.024 0.000 0.981 32 V CB 0.962 32.863 31.823 0.130 0.000 0.990 32 V HN 1.052 nan 8.190 nan 0.000 0.474 33 E N 2.794 123.013 120.200 0.031 0.000 3.440 33 E HA -0.338 4.012 4.350 -0.001 0.000 0.328 33 E C 1.407 178.012 176.600 0.009 0.000 1.514 33 E CA 1.151 57.564 56.400 0.022 0.000 1.926 33 E CB -1.082 28.638 29.700 0.033 0.000 1.874 33 E HN 0.868 nan 8.360 nan 0.000 0.471 34 G N -0.381 108.425 108.800 0.010 0.000 2.492 34 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.214 34 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.214 34 G C 0.929 175.828 174.900 -0.001 0.000 1.147 34 G CA 0.486 45.587 45.100 0.002 0.000 0.809 34 G HN 0.054 nan 8.290 nan 0.000 0.533 35 K N 0.547 120.952 120.400 0.009 0.000 2.619 35 K HA 0.186 4.505 4.320 -0.001 0.000 0.201 35 K C -0.720 175.892 176.600 0.021 0.000 1.090 35 K CA -0.254 56.039 56.287 0.009 0.000 1.063 35 K CB 0.593 33.100 32.500 0.011 0.000 0.810 35 K HN 0.132 nan 8.250 nan 0.000 0.506 36 N N 2.378 121.096 118.700 0.030 0.000 2.707 36 N HA 0.215 4.954 4.740 -0.001 0.000 0.235 36 N C -2.887 172.607 175.510 -0.026 0.000 1.028 36 N CA -1.495 51.590 53.050 0.059 0.000 0.906 36 N CB 1.364 39.951 38.487 0.167 0.000 1.131 36 N HN -0.073 nan 8.380 nan 0.000 0.509 37 P HA 0.132 nan 4.420 nan 0.000 0.271 37 P C -0.783 176.381 177.300 -0.227 0.000 1.216 37 P CA -0.421 62.607 63.100 -0.121 0.000 0.776 37 P CB 0.942 32.592 31.700 -0.082 0.000 0.881 38 V N -0.873 118.866 119.914 -0.291 0.000 3.012 38 V HA 0.818 4.937 4.120 -0.001 0.000 0.307 38 V C -0.592 175.385 176.094 -0.195 0.000 1.166 38 V CA -0.791 61.276 62.300 -0.388 0.000 0.974 38 V CB 1.724 33.103 31.823 -0.740 0.000 1.040 38 V HN 0.626 nan 8.190 nan 0.000 0.428 39 T N 2.593 117.098 114.554 -0.081 0.000 2.829 39 T HA 0.809 5.159 4.350 -0.001 0.000 0.280 39 T C -0.689 174.077 174.700 0.110 0.000 0.999 39 T CA -0.513 61.619 62.100 0.054 0.000 0.983 39 T CB 1.092 70.070 68.868 0.184 0.000 0.968 39 T HN 0.744 nan 8.240 nan 0.000 0.446 40 I N 5.169 125.813 120.570 0.123 0.000 2.441 40 I HA 0.677 4.846 4.170 -0.001 0.000 0.295 40 I C -0.524 175.749 176.117 0.261 0.000 0.994 40 I CA -1.118 60.242 61.300 0.099 0.000 1.144 40 I CB 1.485 39.497 38.000 0.020 0.000 1.314 40 I HN 0.789 nan 8.210 nan 0.000 0.445 41 F N 2.694 122.686 119.950 0.070 0.000 2.726 41 F HA 0.781 5.307 4.527 -0.001 0.000 0.324 41 F C -0.552 175.314 175.800 0.111 0.000 1.140 41 F CA -1.237 56.816 58.000 0.088 0.000 0.964 41 F CB 1.330 40.390 39.000 0.100 0.000 1.399 41 F HN 0.305 nan 8.300 nan 0.000 0.491 42 S N 1.011 116.908 115.700 0.328 0.000 2.503 42 S HA 0.816 5.285 4.470 -0.001 0.000 0.301 42 S C -1.655 173.198 174.600 0.422 0.000 1.087 42 S CA -0.516 57.851 58.200 0.279 0.000 1.042 42 S CB 1.478 64.844 63.200 0.277 0.000 1.043 42 S HN 1.000 nan 8.310 nan 0.000 0.489 43 L N 3.886 125.314 121.223 0.342 0.000 2.436 43 L HA 0.872 5.211 4.340 -0.001 0.000 0.268 43 L C -0.476 176.434 176.870 0.067 0.000 0.974 43 L CA -0.339 54.648 54.840 0.244 0.000 0.826 43 L CB 1.823 43.965 42.059 0.139 0.000 1.291 43 L HN 0.894 nan 8.230 nan 0.000 0.406 44 A N 3.122 125.745 122.820 -0.327 0.000 2.290 44 A HA 0.771 5.090 4.320 -0.001 0.000 0.310 44 A C -0.259 177.137 177.584 -0.313 0.000 1.202 44 A CA -0.283 51.286 52.037 -0.779 0.000 0.837 44 A CB 0.840 19.067 19.000 -1.288 0.000 1.139 44 A HN 0.686 nan 8.150 nan 0.000 0.509 45 T N 1.965 116.387 114.554 -0.221 0.000 2.912 45 T HA 0.457 4.806 4.350 -0.001 0.000 0.288 45 T C -0.384 174.253 174.700 -0.106 0.000 1.030 45 T CA -0.428 61.633 62.100 -0.065 0.000 1.020 45 T CB 0.796 69.750 68.868 0.144 0.000 1.056 45 T HN 0.742 nan 8.240 nan 0.000 0.480 46 N N 1.615 120.288 118.700 -0.046 0.000 2.354 46 N HA 0.234 4.974 4.740 -0.001 0.000 0.287 46 N C -0.974 174.555 175.510 0.031 0.000 1.016 46 N CA -0.574 52.466 53.050 -0.017 0.000 0.871 46 N CB 1.647 40.126 38.487 -0.014 0.000 1.299 46 N HN 0.452 nan 8.380 nan 0.000 0.482 47 E N 3.104 123.341 120.200 0.062 0.000 1.963 47 E HA 0.118 4.467 4.350 -0.001 0.000 0.274 47 E C -0.201 176.524 176.600 0.208 0.000 1.061 47 E CA -0.239 56.229 56.400 0.113 0.000 0.847 47 E CB 0.586 30.341 29.700 0.091 0.000 1.083 47 E HN 0.584 nan 8.360 nan 0.000 0.402 48 M N 4.153 123.848 119.600 0.159 0.000 2.752 48 M HA 0.044 4.523 4.480 -0.001 0.000 0.214 48 M C 0.052 176.454 176.300 0.171 0.000 1.123 48 M CA 0.168 55.547 55.300 0.132 0.000 1.017 48 M CB -0.046 32.601 32.600 0.078 0.000 1.785 48 M HN 0.318 nan 8.290 nan 0.000 0.499 49 W N 1.168 122.469 121.300 0.001 0.000 2.272 49 W HA 0.435 5.095 4.660 -0.001 0.000 0.318 49 W C 0.188 176.709 176.519 0.003 0.000 1.255 49 W CA -1.423 55.923 57.345 0.002 0.000 1.200 49 W CB 0.110 29.572 29.460 0.003 0.000 1.170 49 W HN 0.083 nan 8.180 nan 0.000 0.549 50 R N 4.345 124.839 120.500 -0.009 0.000 2.971 50 R HA 0.109 4.448 4.340 -0.001 0.000 0.278 50 R C 0.622 176.681 176.300 -0.403 0.000 1.022 50 R CA 1.024 57.041 56.100 -0.139 0.000 1.187 50 R CB -0.140 30.175 30.300 0.027 0.000 1.126 50 R HN 1.044 nan 8.270 nan 0.000 0.510 66 T N 1.933 116.505 114.554 0.030 0.000 2.870 66 T HA 0.143 4.492 4.350 -0.001 0.000 0.300 66 T C 0.326 174.949 174.700 -0.129 0.000 0.989 66 T CA 0.279 62.327 62.100 -0.087 0.000 1.139 66 T CB 0.725 69.518 68.868 -0.126 0.000 0.920 66 T HN 0.236 nan 8.240 nan 0.000 0.537 67 T N 3.492 117.900 114.554 -0.245 0.000 2.794 67 T HA 0.348 4.697 4.350 -0.001 0.000 0.280 67 T C -0.708 173.691 174.700 -0.501 0.000 0.987 67 T CA -0.531 61.405 62.100 -0.274 0.000 0.993 67 T CB 0.556 69.276 68.868 -0.246 0.000 0.939 67 T HN 0.552 nan 8.240 nan 0.000 0.449 68 W N 2.777 123.932 121.300 -0.241 0.000 2.361 68 W HA 0.420 5.079 4.660 -0.002 0.000 0.314 68 W C 0.029 176.402 176.519 -0.243 0.000 1.041 68 W CA -0.681 56.573 57.345 -0.152 0.000 1.241 68 W CB 0.656 30.081 29.460 -0.058 0.000 1.279 68 W HN 0.709 nan 8.180 nan 0.000 0.436 69 H N 1.335 120.506 119.070 0.168 0.000 2.472 69 H HA 0.445 5.000 4.556 -0.002 0.000 0.338 69 H C -0.199 175.153 175.328 0.041 0.000 1.133 69 H CA -1.039 55.046 56.048 0.062 0.000 1.216 69 H CB 1.411 31.152 29.762 -0.034 0.000 1.497 69 H HN 0.235 nan 8.280 nan 0.000 0.500 70 R N 3.184 123.748 120.500 0.107 0.000 2.294 70 R HA 0.443 4.782 4.340 -0.001 0.000 0.319 70 R C -1.196 175.053 176.300 -0.085 0.000 0.984 70 R CA -0.514 55.593 56.100 0.011 0.000 0.861 70 R CB 0.474 30.788 30.300 0.024 0.000 1.104 70 R HN 0.660 nan 8.270 nan 0.000 0.451 71 I N 2.554 122.974 120.570 -0.250 0.000 2.433 71 I HA 0.243 4.412 4.170 -0.001 0.000 0.292 71 I C -0.428 175.529 176.117 -0.266 0.000 1.001 71 I CA -0.630 60.442 61.300 -0.380 0.000 1.119 71 I CB 2.314 39.775 38.000 -0.898 0.000 1.289 71 I HN 0.534 nan 8.210 nan 0.000 0.438 72 S N 4.882 120.521 115.700 -0.102 0.000 2.478 72 S HA 0.551 5.020 4.470 -0.001 0.000 0.312 72 S C -0.442 174.208 174.600 0.084 0.000 1.094 72 S CA -0.604 57.597 58.200 0.002 0.000 1.081 72 S CB 1.934 65.230 63.200 0.160 0.000 1.007 72 S HN 0.303 nan 8.310 nan 0.000 0.475 73 V N 4.556 124.510 119.914 0.067 0.000 2.304 73 V HA 0.359 4.478 4.120 -0.001 0.000 0.278 73 V C -0.343 175.799 176.094 0.080 0.000 1.018 73 V CA -0.356 62.027 62.300 0.138 0.000 0.814 73 V CB 0.413 32.348 31.823 0.187 0.000 1.021 73 V HN 0.914 nan 8.190 nan 0.000 0.440 74 F N 1.619 121.589 119.950 0.034 0.000 2.619 74 F HA 0.266 4.792 4.527 -0.001 0.000 0.293 74 F C 1.653 177.471 175.800 0.030 0.000 1.119 74 F CA 0.067 58.081 58.000 0.024 0.000 1.445 74 F CB 0.156 39.161 39.000 0.008 0.000 1.119 74 F HN 0.305 nan 8.300 nan 0.000 0.573 75 R N 2.060 122.689 120.500 0.215 0.000 2.502 75 R HA -0.023 4.316 4.340 -0.001 0.000 0.292 75 R C -1.848 174.516 176.300 0.107 0.000 0.998 75 R CA -0.982 55.203 56.100 0.141 0.000 1.056 75 R CB 0.343 30.715 30.300 0.121 0.000 0.939 75 R HN -0.037 nan 8.270 nan 0.000 0.411 76 P HA -0.069 nan 4.420 nan 0.000 0.226 76 P C 0.409 177.747 177.300 0.062 0.000 1.146 76 P CA 1.196 64.335 63.100 0.066 0.000 0.773 76 P CB 0.409 32.142 31.700 0.055 0.000 0.772 77 G N -1.620 107.225 108.800 0.075 0.000 2.759 77 G HA2 0.001 3.961 3.960 -0.001 0.000 0.197 77 G HA3 0.001 3.961 3.960 -0.001 0.000 0.197 77 G C 1.180 176.146 174.900 0.110 0.000 1.067 77 G CA -0.125 45.024 45.100 0.081 0.000 0.742 77 G HN 0.160 nan 8.290 nan 0.000 0.651 78 L N 1.405 122.702 121.223 0.123 0.000 2.191 78 L HA -0.055 4.284 4.340 -0.001 0.000 0.212 78 L C 3.122 180.103 176.870 0.185 0.000 1.103 78 L CA 1.562 56.498 54.840 0.161 0.000 0.769 78 L CB -0.052 42.097 42.059 0.151 0.000 0.908 78 L HN 0.355 nan 8.230 nan 0.000 0.438 79 R N -1.260 119.328 120.500 0.147 0.000 2.093 79 R HA -0.089 4.250 4.340 -0.001 0.000 0.224 79 R C 1.564 177.956 176.300 0.152 0.000 1.101 79 R CA 1.203 57.389 56.100 0.144 0.000 0.979 79 R CB -0.556 29.790 30.300 0.076 0.000 0.877 79 R HN 0.293 nan 8.270 nan 0.000 0.441 80 D N 1.275 121.748 120.400 0.122 0.000 2.084 80 D HA -0.100 4.539 4.640 -0.001 0.000 0.196 80 D C 2.181 178.571 176.300 0.151 0.000 0.985 80 D CA 1.425 55.496 54.000 0.119 0.000 0.826 80 D CB -0.172 40.674 40.800 0.076 0.000 0.978 80 D HN 0.072 nan 8.370 nan 0.000 0.456 81 V N 2.023 122.040 119.914 0.171 0.000 2.252 81 V HA -0.276 3.843 4.120 -0.001 0.000 0.249 81 V C 2.604 178.850 176.094 0.252 0.000 1.056 81 V CA 2.082 64.525 62.300 0.238 0.000 1.022 81 V CB -0.853 31.127 31.823 0.261 0.000 0.641 81 V HN 0.200 nan 8.190 nan 0.000 0.445 82 A N -1.656 121.353 122.820 0.316 0.000 2.125 82 A HA -0.229 4.090 4.320 -0.001 0.000 0.219 82 A C 2.071 179.743 177.584 0.147 0.000 1.156 82 A CA 1.696 53.939 52.037 0.343 0.000 0.671 82 A CB -0.662 18.561 19.000 0.371 0.000 0.794 82 A HN 0.666 nan 8.150 nan 0.000 0.459 83 Y N 1.294 121.614 120.300 0.033 0.000 2.133 83 Y HA -0.233 4.316 4.550 -0.001 0.000 0.287 83 Y C 2.701 178.528 175.900 -0.122 0.000 1.134 83 Y CA 2.192 60.273 58.100 -0.031 0.000 1.133 83 Y CB -0.324 38.116 38.460 -0.034 0.000 0.987 83 Y HN 0.557 nan 8.280 nan 0.000 0.502 84 Q N -1.969 117.613 119.800 -0.362 0.000 2.311 84 Q HA -0.152 4.188 4.340 -0.001 0.000 0.203 84 Q C 1.392 176.994 176.000 -0.663 0.000 0.954 84 Q CA 1.471 56.905 55.803 -0.615 0.000 0.885 84 Q CB -0.625 27.697 28.738 -0.695 0.000 0.963 84 Q HN 0.592 nan 8.270 nan 0.000 0.471 85 Y N 0.884 121.001 120.300 -0.304 0.000 2.524 85 Y HA 0.193 4.742 4.550 -0.002 0.000 0.270 85 Y C 1.129 176.884 175.900 -0.240 0.000 1.094 85 Y CA -0.523 57.337 58.100 -0.400 0.000 1.276 85 Y CB 0.571 38.511 38.460 -0.867 0.000 1.130 85 Y HN -0.200 nan 8.280 nan 0.000 0.536 86 V N 2.405 122.315 119.914 -0.007 0.000 2.614 86 V HA 0.164 4.283 4.120 -0.001 0.000 0.291 86 V C 0.014 176.023 176.094 -0.143 0.000 1.049 86 V CA -0.409 61.851 62.300 -0.066 0.000 1.038 86 V CB 0.989 32.539 31.823 -0.455 0.000 0.980 86 V HN 0.117 nan 8.190 nan 0.000 0.481 87 K N 4.000 124.352 120.400 -0.080 0.000 2.550 87 K HA 0.306 4.625 4.320 -0.001 0.000 0.252 87 K C -0.538 176.060 176.600 -0.003 0.000 0.943 87 K CA -0.869 55.385 56.287 -0.054 0.000 0.806 87 K CB 1.683 34.157 32.500 -0.043 0.000 1.289 87 K HN 0.660 nan 8.250 nan 0.000 0.435 88 K N 1.784 122.196 120.400 0.020 0.000 2.543 88 K HA -0.087 4.232 4.320 -0.001 0.000 0.279 88 K C 0.689 177.329 176.600 0.066 0.000 1.001 88 K CA 2.185 58.511 56.287 0.066 0.000 1.088 88 K CB -0.048 32.490 32.500 0.064 0.000 0.863 88 K HN 0.853 nan 8.250 nan 0.000 0.488 89 G N 2.145 110.999 108.800 0.091 0.000 2.225 89 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.254 89 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.254 89 G C 0.097 175.037 174.900 0.067 0.000 0.988 89 G CA 0.299 45.445 45.100 0.078 0.000 0.625 89 G HN 0.651 nan 8.290 nan 0.000 0.527 90 S N 0.583 116.322 115.700 0.065 0.000 2.560 90 S HA 0.407 4.876 4.470 -0.001 0.000 0.284 90 S C 0.717 175.359 174.600 0.070 0.000 1.327 90 S CA -0.173 58.069 58.200 0.070 0.000 1.055 90 S CB 0.936 64.189 63.200 0.089 0.000 0.868 90 S HN 0.565 nan 8.310 nan 0.000 0.506 91 R N 2.028 122.567 120.500 0.064 0.000 2.297 91 R HA 0.544 4.883 4.340 -0.001 0.000 0.308 91 R C -1.167 175.161 176.300 0.047 0.000 1.029 91 R CA -0.341 55.792 56.100 0.054 0.000 0.929 91 R CB 0.368 30.697 30.300 0.048 0.000 1.046 91 R HN 0.470 nan 8.270 nan 0.000 0.461 92 I N 3.581 124.171 120.570 0.033 0.000 2.686 92 I HA 0.264 4.433 4.170 -0.001 0.000 0.295 92 I C -1.470 174.659 176.117 0.020 0.000 1.114 92 I CA -0.666 60.620 61.300 -0.022 0.000 1.038 92 I CB 1.930 39.889 38.000 -0.068 0.000 1.238 92 I HN 0.533 nan 8.210 nan 0.000 0.420 93 Y N 6.842 127.078 120.300 -0.108 0.000 2.377 93 Y HA 0.824 5.374 4.550 -0.001 0.000 0.339 93 Y C -1.552 174.293 175.900 -0.092 0.000 1.011 93 Y CA -0.785 57.272 58.100 -0.072 0.000 1.093 93 Y CB 1.532 39.962 38.460 -0.050 0.000 1.201 93 Y HN 0.563 nan 8.280 nan 0.000 0.455 94 L N 5.044 125.849 121.223 -0.696 0.000 2.472 94 L HA 0.612 4.951 4.340 -0.001 0.000 0.260 94 L C -1.873 174.673 176.870 -0.541 0.000 0.963 94 L CA -0.393 54.180 54.840 -0.445 0.000 0.829 94 L CB 2.335 44.247 42.059 -0.244 0.000 1.348 94 L HN 0.741 nan 8.230 nan 0.000 0.408 95 E N 2.453 122.469 120.200 -0.307 0.000 2.277 95 E HA 0.857 5.206 4.350 -0.001 0.000 0.266 95 E C -0.590 175.893 176.600 -0.195 0.000 0.901 95 E CA -0.558 55.682 56.400 -0.266 0.000 0.782 95 E CB 2.382 31.988 29.700 -0.157 0.000 1.228 95 E HN 0.922 nan 8.360 nan 0.000 0.424 96 G N 1.089 109.757 108.800 -0.219 0.000 2.341 96 G HA2 0.325 4.285 3.960 -0.001 0.000 0.299 96 G HA3 0.325 4.285 3.960 -0.001 0.000 0.299 96 G C -1.604 173.194 174.900 -0.170 0.000 1.274 96 G CA -0.829 44.176 45.100 -0.158 0.000 0.853 96 G HN 0.209 nan 8.290 nan 0.000 0.493 97 K N -0.198 120.118 120.400 -0.139 0.000 2.156 97 K HA 0.711 5.030 4.320 -0.001 0.000 0.254 97 K C -0.170 176.330 176.600 -0.165 0.000 0.950 97 K CA -0.472 55.731 56.287 -0.140 0.000 0.849 97 K CB 1.661 34.089 32.500 -0.119 0.000 1.100 97 K HN 0.434 nan 8.250 nan 0.000 0.434 98 I N 1.314 121.763 120.570 -0.201 0.000 2.365 98 I HA 0.254 4.423 4.170 -0.001 0.000 0.291 98 I C -0.162 175.712 176.117 -0.405 0.000 1.004 98 I CA -0.246 60.861 61.300 -0.321 0.000 1.311 98 I CB 1.006 38.754 38.000 -0.420 0.000 1.401 98 I HN 0.402 nan 8.210 nan 0.000 0.491 99 D N 4.902 125.046 120.400 -0.428 0.000 2.696 99 D HA 0.182 4.821 4.640 -0.001 0.000 0.251 99 D C -0.266 175.828 176.300 -0.343 0.000 1.188 99 D CA -0.452 53.358 54.000 -0.317 0.000 0.876 99 D CB 1.344 42.052 40.800 -0.153 0.000 1.334 99 D HN 0.428 nan 8.370 nan 0.000 0.540 100 Y N 1.764 122.073 120.300 0.016 0.000 2.529 100 Y HA 0.178 4.728 4.550 -0.001 0.000 0.290 100 Y C 1.999 177.934 175.900 0.058 0.000 1.177 100 Y CA 0.490 58.608 58.100 0.031 0.000 1.305 100 Y CB 0.114 38.584 38.460 0.016 0.000 1.047 100 Y HN 0.706 nan 8.280 nan 0.000 0.522 101 G N 1.727 110.623 108.800 0.160 0.000 2.412 101 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.297 101 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.297 101 G C -0.280 174.782 174.900 0.269 0.000 0.965 101 G CA 0.065 45.270 45.100 0.176 0.000 1.134 101 G HN 0.462 nan 8.290 nan 0.000 0.511 102 E N -0.292 120.026 120.200 0.197 0.000 2.290 102 E HA 0.462 4.811 4.350 -0.001 0.000 0.277 102 E C 0.180 176.879 176.600 0.164 0.000 1.035 102 E CA -0.111 56.358 56.400 0.116 0.000 0.873 102 E CB 0.632 30.358 29.700 0.044 0.000 1.029 102 E HN 0.708 nan 8.360 nan 0.000 0.419 103 Y N -0.478 119.840 120.300 0.030 0.000 2.615 103 Y HA 0.501 5.051 4.550 -0.001 0.000 0.341 103 Y C -0.773 175.137 175.900 0.017 0.000 1.089 103 Y CA -1.749 56.365 58.100 0.023 0.000 1.049 103 Y CB 0.846 39.321 38.460 0.025 0.000 1.296 103 Y HN 0.162 nan 8.280 nan 0.000 0.470 104 M N 3.224 122.843 119.600 0.032 0.000 2.180 104 M HA 0.168 4.647 4.480 -0.001 0.000 0.358 104 M C 0.173 176.512 176.300 0.065 0.000 1.233 104 M CA -0.557 54.720 55.300 -0.037 0.000 1.114 104 M CB 0.801 33.412 32.600 0.017 0.000 1.594 104 M HN 0.982 nan 8.290 nan 0.000 0.467 105 D N 3.375 123.770 120.400 -0.009 0.000 2.087 105 D HA -0.106 4.533 4.640 -0.001 0.000 0.203 105 D C 0.264 176.645 176.300 0.135 0.000 0.976 105 D CA 1.360 55.451 54.000 0.152 0.000 0.865 105 D CB 0.002 40.843 40.800 0.069 0.000 1.005 105 D HN 0.285 nan 8.370 nan 0.000 0.449 106 K N 0.535 120.977 120.400 0.069 0.000 3.016 106 K HA 0.187 4.507 4.320 -0.001 0.000 0.226 106 K C 0.028 176.650 176.600 0.036 0.000 1.245 106 K CA -0.293 56.025 56.287 0.051 0.000 1.174 106 K CB -0.056 32.465 32.500 0.036 0.000 1.572 106 K HN 0.230 nan 8.250 nan 0.000 0.462 107 N N 1.047 119.774 118.700 0.046 0.000 2.804 107 N HA -0.326 4.413 4.740 -0.001 0.000 0.220 107 N C 0.768 176.284 175.510 0.010 0.000 0.878 107 N CA 2.328 55.397 53.050 0.032 0.000 1.387 107 N CB -1.018 37.484 38.487 0.025 0.000 0.940 107 N HN 0.626 nan 8.380 nan 0.000 0.592 108 N N 0.324 119.027 118.700 0.004 0.000 2.073 108 N HA -0.097 4.642 4.740 -0.001 0.000 0.190 108 N C 0.570 176.063 175.510 -0.028 0.000 1.075 108 N CA 1.605 54.649 53.050 -0.009 0.000 0.866 108 N CB -0.881 37.603 38.487 -0.005 0.000 1.051 108 N HN 0.114 nan 8.380 nan 0.000 0.437 109 V N 2.075 121.967 119.914 -0.038 0.000 2.585 109 V HA 0.016 4.136 4.120 -0.001 0.000 0.296 109 V C 1.051 177.081 176.094 -0.108 0.000 1.035 109 V CA -0.280 61.983 62.300 -0.062 0.000 1.084 109 V CB 0.483 32.271 31.823 -0.058 0.000 0.953 109 V HN 0.362 nan 8.190 nan 0.000 0.483 110 R N 5.583 126.017 120.500 -0.111 0.000 2.296 110 R HA 0.236 4.575 4.340 -0.001 0.000 0.323 110 R C -0.305 175.863 176.300 -0.219 0.000 1.067 110 R CA -0.344 55.663 56.100 -0.155 0.000 0.946 110 R CB 0.242 30.480 30.300 -0.103 0.000 0.991 110 R HN 0.648 nan 8.270 nan 0.000 0.448 111 R N 2.542 122.798 120.500 -0.408 0.000 2.923 111 R HA 0.294 4.633 4.340 -0.001 0.000 0.252 111 R C -0.610 175.465 176.300 -0.375 0.000 1.130 111 R CA -0.829 55.027 56.100 -0.407 0.000 1.043 111 R CB 1.626 31.616 30.300 -0.516 0.000 1.205 111 R HN 0.755 nan 8.270 nan 0.000 0.495 112 Q N -0.671 119.042 119.800 -0.144 0.000 2.359 112 Q HA 0.745 5.084 4.340 -0.001 0.000 0.274 112 Q C -1.604 174.504 176.000 0.181 0.000 1.074 112 Q CA -1.010 54.816 55.803 0.038 0.000 0.810 112 Q CB 2.457 31.235 28.738 0.066 0.000 1.342 112 Q HN 0.568 nan 8.270 nan 0.000 0.427 113 A N 2.169 125.162 122.820 0.288 0.000 2.536 113 A HA 0.452 4.771 4.320 -0.001 0.000 0.329 113 A C -0.481 177.202 177.584 0.165 0.000 1.321 113 A CA -0.524 51.663 52.037 0.249 0.000 0.804 113 A CB 1.185 20.345 19.000 0.266 0.000 1.126 113 A HN 0.679 nan 8.150 nan 0.000 0.480 114 T N 1.224 115.862 114.554 0.139 0.000 2.799 114 T HA 0.577 4.926 4.350 -0.001 0.000 0.286 114 T C 0.002 174.719 174.700 0.028 0.000 0.973 114 T CA 0.066 62.211 62.100 0.075 0.000 1.035 114 T CB 0.676 69.626 68.868 0.135 0.000 0.932 114 T HN 0.634 nan 8.240 nan 0.000 0.469 115 T N 4.209 118.750 114.554 -0.021 0.000 2.907 115 T HA 0.652 5.002 4.350 -0.001 0.000 0.292 115 T C -0.895 173.761 174.700 -0.074 0.000 1.043 115 T CA -0.694 61.393 62.100 -0.021 0.000 1.003 115 T CB 0.711 69.591 68.868 0.020 0.000 1.084 115 T HN 0.498 nan 8.240 nan 0.000 0.483 116 I N 3.985 124.508 120.570 -0.079 0.000 2.304 116 I HA 0.408 4.577 4.170 -0.001 0.000 0.291 116 I C 0.058 176.122 176.117 -0.088 0.000 1.018 116 I CA -0.252 60.978 61.300 -0.116 0.000 1.260 116 I CB 1.035 38.949 38.000 -0.144 0.000 1.390 116 I HN 0.553 nan 8.210 nan 0.000 0.475 117 I N 6.694 127.222 120.570 -0.070 0.000 2.308 117 I HA 0.329 4.499 4.170 -0.001 0.000 0.293 117 I C 0.618 176.724 176.117 -0.018 0.000 1.078 117 I CA -0.366 60.934 61.300 -0.000 0.000 1.292 117 I CB 0.490 38.471 38.000 -0.033 0.000 1.423 117 I HN 0.621 nan 8.210 nan 0.000 0.493 118 A N 5.463 128.283 122.820 0.000 0.000 2.401 118 A HA 0.235 4.554 4.320 -0.001 0.000 0.259 118 A C 0.515 178.116 177.584 0.027 0.000 1.103 118 A CA -0.443 51.586 52.037 -0.013 0.000 0.789 118 A CB 0.247 19.244 19.000 -0.005 0.000 1.035 118 A HN 0.741 nan 8.150 nan 0.000 0.491 119 D N 0.581 120.978 120.400 -0.004 0.000 2.379 119 D HA 0.060 4.700 4.640 -0.001 0.000 0.218 119 D C -0.063 176.253 176.300 0.026 0.000 1.006 119 D CA 0.780 54.787 54.000 0.012 0.000 0.893 119 D CB 0.165 40.959 40.800 -0.009 0.000 1.019 119 D HN 0.520 nan 8.370 nan 0.000 0.503 120 N N 0.159 118.864 118.700 0.008 0.000 2.454 120 N HA 0.363 5.103 4.740 -0.001 0.000 0.291 120 N C -1.883 173.626 175.510 -0.002 0.000 1.079 120 N CA -0.360 52.706 53.050 0.028 0.000 0.893 120 N CB 1.609 40.123 38.487 0.044 0.000 1.512 120 N HN -0.200 nan 8.380 nan 0.000 0.497 121 I N 3.957 124.525 120.570 -0.003 0.000 2.439 121 I HA 0.425 4.594 4.170 -0.001 0.000 0.283 121 I C -0.430 175.582 176.117 -0.175 0.000 1.023 121 I CA -0.529 60.682 61.300 -0.148 0.000 1.100 121 I CB 1.552 39.399 38.000 -0.254 0.000 1.238 121 I HN 0.416 nan 8.210 nan 0.000 0.445 122 I N 6.211 126.712 120.570 -0.115 0.000 2.307 122 I HA 0.269 4.439 4.170 -0.001 0.000 0.289 122 I C -0.547 175.469 176.117 -0.169 0.000 1.021 122 I CA -0.431 60.851 61.300 -0.030 0.000 1.224 122 I CB 0.626 38.687 38.000 0.103 0.000 1.376 122 I HN 0.360 nan 8.210 nan 0.000 0.470 123 F N 6.402 126.365 119.950 0.022 0.000 2.466 123 F HA 0.080 4.606 4.527 -0.001 0.000 0.363 123 F C 0.904 176.701 175.800 -0.005 0.000 1.109 123 F CA -0.247 57.749 58.000 -0.007 0.000 1.161 123 F CB 0.556 39.511 39.000 -0.076 0.000 1.117 123 F HN 0.420 nan 8.300 nan 0.000 0.539 124 L N 1.991 123.284 121.223 0.117 0.000 2.071 124 L HA 0.004 4.343 4.340 -0.001 0.000 0.201 124 L C 1.243 178.162 176.870 0.082 0.000 1.076 124 L CA 0.978 55.866 54.840 0.080 0.000 0.755 124 L CB -0.823 41.270 42.059 0.056 0.000 0.915 124 L HN 0.513 nan 8.230 nan 0.000 0.445 125 S N -0.133 115.624 115.700 0.094 0.000 2.545 125 S HA 0.451 4.920 4.470 -0.001 0.000 0.275 125 S C -0.090 174.552 174.600 0.070 0.000 1.299 125 S CA -0.719 57.523 58.200 0.070 0.000 1.048 125 S CB 1.325 64.562 63.200 0.063 0.000 0.938 125 S HN 0.386 nan 8.310 nan 0.000 0.496 126 D N 0.000 120.422 120.400 0.037 0.000 6.856 126 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 126 D CA 0.000 54.008 54.000 0.013 0.000 0.868 126 D CB 0.000 40.809 40.800 0.015 0.000 0.688 126 D HN 0.000 nan 8.370 nan 0.000 0.683