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 2fyu_1_F DATA FIRST_RESID 5 DATA SEQUENCE AVSASSRWLE GIRKWYYNAA GFNKLGLMRD DTIHENDDVK EAIRRLPENL DATA SEQUENCE YDDRVFRIKR ALDLSMRQQI LPKEQWTKYE EDKSYLEPYL KEVIRERKER DATA SEQUENCE EEWAKK 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.597 177.584 0.022 0.000 1.274 5 A CA 0.000 52.048 52.037 0.018 0.000 0.836 5 A CB 0.000 19.010 19.000 0.017 0.000 0.831 6 V N 1.838 121.768 119.914 0.026 0.000 2.508 6 V HA 0.621 4.741 4.120 0.000 0.000 0.281 6 V C 0.727 176.844 176.094 0.038 0.000 1.041 6 V CA 0.757 63.076 62.300 0.032 0.000 1.016 6 V CB 0.589 32.434 31.823 0.036 0.000 0.984 6 V HN 1.073 nan 8.190 nan 0.000 0.478 7 S N 4.169 119.893 115.700 0.040 0.000 3.226 7 S HA 0.398 4.868 4.470 0.000 0.000 0.195 7 S C 1.731 176.365 174.600 0.056 0.000 0.793 7 S CA 0.473 58.699 58.200 0.043 0.000 0.816 7 S CB -0.130 63.090 63.200 0.032 0.000 0.847 7 S HN 1.249 nan 8.310 nan 0.000 0.630 8 A N 1.555 124.405 122.820 0.050 0.000 1.898 8 A HA 0.255 4.575 4.320 0.000 0.000 0.214 8 A C 2.317 179.954 177.584 0.090 0.000 1.183 8 A CA 1.548 53.618 52.037 0.056 0.000 0.622 8 A CB -1.176 17.837 19.000 0.023 0.000 0.824 8 A HN 0.489 nan 8.150 nan 0.000 0.444 9 S N -0.283 115.467 115.700 0.083 0.000 2.382 9 S HA -0.104 4.366 4.470 0.000 0.000 0.228 9 S C 2.340 177.036 174.600 0.160 0.000 1.027 9 S CA 1.398 59.670 58.200 0.121 0.000 0.991 9 S CB -0.240 63.009 63.200 0.083 0.000 0.823 9 S HN 0.589 nan 8.310 nan 0.000 0.469 10 S N 0.748 116.518 115.700 0.117 0.000 2.356 10 S HA -0.014 4.457 4.470 0.000 0.000 0.223 10 S C 1.947 176.620 174.600 0.122 0.000 1.032 10 S CA 0.980 59.243 58.200 0.106 0.000 1.005 10 S CB -0.115 63.133 63.200 0.080 0.000 0.867 10 S HN 0.408 nan 8.310 nan 0.000 0.449 11 R N -0.407 120.174 120.500 0.135 0.000 2.120 11 R HA -0.077 4.263 4.340 0.000 0.000 0.234 11 R C 2.204 178.617 176.300 0.188 0.000 1.123 11 R CA 1.294 57.480 56.100 0.143 0.000 0.975 11 R CB -0.215 30.166 30.300 0.136 0.000 0.866 11 R HN 0.589 nan 8.270 nan 0.000 0.446 12 W N 0.835 122.151 121.300 0.026 0.000 2.407 12 W HA -0.159 4.501 4.660 0.000 0.000 0.305 12 W C 1.696 178.231 176.519 0.027 0.000 1.196 12 W CA 0.773 58.130 57.345 0.019 0.000 1.311 12 W CB -0.279 29.186 29.460 0.009 0.000 1.135 12 W HN 0.090 nan 8.180 nan 0.000 0.514 13 L N 1.714 122.989 121.223 0.088 0.000 2.013 13 L HA -0.279 4.061 4.340 0.000 0.000 0.212 13 L C 2.366 179.213 176.870 -0.038 0.000 1.073 13 L CA 2.621 57.462 54.840 0.002 0.000 0.753 13 L CB -0.922 41.183 42.059 0.076 0.000 0.890 13 L HN -0.099 nan 8.230 nan 0.000 0.432 14 E N -0.772 119.434 120.200 0.011 0.000 2.110 14 E HA -0.130 4.220 4.350 0.000 0.000 0.193 14 E C 2.063 178.588 176.600 -0.125 0.000 0.988 14 E CA 1.235 57.643 56.400 0.014 0.000 0.804 14 E CB -0.553 29.203 29.700 0.092 0.000 0.745 14 E HN 0.588 nan 8.360 nan 0.000 0.458 15 G N 0.894 109.597 108.800 -0.161 0.000 2.421 15 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 15 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 15 G C 1.418 176.141 174.900 -0.296 0.000 1.171 15 G CA 0.947 45.898 45.100 -0.247 0.000 0.775 15 G HN 0.202 nan 8.290 nan 0.000 0.543 16 I N 0.906 121.227 120.570 -0.414 0.000 2.226 16 I HA -0.109 4.061 4.170 0.000 0.000 0.245 16 I C 2.774 178.911 176.117 0.033 0.000 1.100 16 I CA 1.010 62.186 61.300 -0.207 0.000 1.374 16 I CB -1.166 36.656 38.000 -0.297 0.000 1.057 16 I HN 0.191 nan 8.210 nan 0.000 0.413 17 R N 0.729 121.197 120.500 -0.054 0.000 2.081 17 R HA -0.174 4.166 4.340 0.000 0.000 0.235 17 R C 2.359 178.512 176.300 -0.245 0.000 1.131 17 R CA 1.330 57.418 56.100 -0.020 0.000 0.960 17 R CB -0.268 30.063 30.300 0.052 0.000 0.856 17 R HN 0.347 nan 8.270 nan 0.000 0.436 18 K N -0.159 119.900 120.400 -0.569 0.000 2.062 18 K HA -0.188 4.132 4.320 0.000 0.000 0.205 18 K C 1.908 178.354 176.600 -0.256 0.000 1.051 18 K CA 1.230 57.067 56.287 -0.750 0.000 0.941 18 K CB -0.174 31.928 32.500 -0.663 0.000 0.719 18 K HN 0.170 nan 8.250 nan 0.000 0.440 19 W N 0.775 121.940 121.300 -0.225 0.000 2.317 19 W HA -0.317 4.344 4.660 0.000 0.000 0.318 19 W C 1.962 178.425 176.519 -0.094 0.000 1.227 19 W CA 2.036 59.300 57.345 -0.136 0.000 1.269 19 W CB -0.796 28.576 29.460 -0.146 0.000 1.155 19 W HN 0.183 nan 8.180 nan 0.000 0.484 20 Y N -0.415 119.694 120.300 -0.318 0.000 2.224 20 Y HA -0.304 4.246 4.550 0.000 0.000 0.289 20 Y C 2.480 178.150 175.900 -0.384 0.000 1.146 20 Y CA 2.396 60.217 58.100 -0.465 0.000 1.182 20 Y CB -1.401 37.029 38.460 -0.051 0.000 0.983 20 Y HN 0.182 nan 8.280 nan 0.000 0.524 21 Y N 0.972 121.040 120.300 -0.386 0.000 2.128 21 Y HA -0.327 4.223 4.550 0.000 0.000 0.284 21 Y C 2.032 177.570 175.900 -0.603 0.000 1.154 21 Y CA 2.447 60.316 58.100 -0.385 0.000 1.149 21 Y CB -0.663 37.735 38.460 -0.103 0.000 0.976 21 Y HN 0.270 nan 8.280 nan 0.000 0.505 22 N N -0.277 118.196 118.700 -0.379 0.000 2.188 22 N HA -0.132 4.608 4.740 0.000 0.000 0.184 22 N C 1.938 177.073 175.510 -0.625 0.000 1.018 22 N CA 0.949 53.743 53.050 -0.426 0.000 0.858 22 N CB -0.338 38.016 38.487 -0.222 0.000 0.989 22 N HN 0.431 nan 8.380 nan 0.000 0.426 23 A N 1.108 123.423 122.820 -0.840 0.000 1.930 23 A HA 0.055 4.375 4.320 0.000 0.000 0.217 23 A C 2.315 179.445 177.584 -0.756 0.000 1.175 23 A CA 1.474 53.011 52.037 -0.833 0.000 0.627 23 A CB -0.838 17.465 19.000 -1.161 0.000 0.815 23 A HN 0.321 nan 8.150 nan 0.000 0.443 24 A N -1.351 120.901 122.820 -0.948 0.000 1.917 24 A HA 0.206 4.526 4.320 0.000 0.000 0.219 24 A C 2.345 179.565 177.584 -0.606 0.000 1.182 24 A CA 2.108 53.690 52.037 -0.759 0.000 0.633 24 A CB -1.281 17.253 19.000 -0.776 0.000 0.819 24 A HN 1.988 nan 8.150 nan 0.000 0.448 25 G N -1.843 106.470 108.800 -0.812 0.000 2.162 25 G HA2 -0.381 3.579 3.960 0.000 0.000 0.260 25 G HA3 -0.381 3.579 3.960 0.000 0.000 0.260 25 G C 0.677 175.236 174.900 -0.568 0.000 0.976 25 G CA 0.936 45.626 45.100 -0.684 0.000 0.655 25 G HN 1.267 nan 8.290 nan 0.000 0.533 26 F N 1.518 121.211 119.950 -0.428 0.000 2.293 26 F HA -0.026 4.501 4.527 0.000 0.000 0.300 26 F C 2.131 177.754 175.800 -0.296 0.000 1.086 26 F CA 1.051 58.857 58.000 -0.323 0.000 1.375 26 F CB -0.698 38.150 39.000 -0.254 0.000 1.045 26 F HN 0.268 nan 8.300 nan 0.000 0.516 27 N N 2.050 120.417 118.700 -0.556 0.000 2.364 27 N HA -0.221 4.519 4.740 0.000 0.000 0.183 27 N C 1.260 176.557 175.510 -0.355 0.000 1.022 27 N CA 1.362 54.233 53.050 -0.299 0.000 0.883 27 N CB -0.582 37.739 38.487 -0.278 0.000 0.965 27 N HN 0.464 nan 8.380 nan 0.000 0.438 28 K N 0.250 120.214 120.400 -0.727 0.000 2.211 28 K HA 0.099 4.419 4.320 0.000 0.000 0.203 28 K C 1.585 177.947 176.600 -0.397 0.000 1.050 28 K CA 0.669 56.315 56.287 -1.069 0.000 0.945 28 K CB 0.028 31.856 32.500 -1.119 0.000 0.732 28 K HN 0.264 nan 8.250 nan 0.000 0.451 29 L N -0.577 120.509 121.223 -0.229 0.000 2.607 29 L HA 0.198 4.538 4.340 0.000 0.000 0.228 29 L C 1.059 177.907 176.870 -0.036 0.000 1.123 29 L CA 0.142 54.922 54.840 -0.098 0.000 0.890 29 L CB 0.133 42.139 42.059 -0.089 0.000 1.103 29 L HN 0.309 nan 8.230 nan 0.000 0.468 30 G N 0.830 109.636 108.800 0.009 0.000 2.148 30 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 30 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 30 G C 0.238 175.188 174.900 0.083 0.000 0.981 30 G CA -0.112 45.029 45.100 0.068 0.000 0.670 30 G HN 0.251 nan 8.290 nan 0.000 0.528 31 L N 0.705 121.989 121.223 0.102 0.000 2.416 31 L HA 0.426 4.766 4.340 0.000 0.000 0.272 31 L C 1.494 178.550 176.870 0.310 0.000 1.161 31 L CA -0.229 54.704 54.840 0.155 0.000 0.845 31 L CB 0.647 42.775 42.059 0.115 0.000 1.119 31 L HN 0.167 nan 8.230 nan 0.000 0.464 32 M N 2.382 122.128 119.600 0.243 0.000 2.255 32 M HA 0.173 4.653 4.480 0.000 0.000 0.336 32 M C 1.432 177.784 176.300 0.086 0.000 1.135 32 M CA -0.138 55.346 55.300 0.307 0.000 1.145 32 M CB 1.143 33.937 32.600 0.323 0.000 1.473 32 M HN 0.604 nan 8.290 nan 0.000 0.462 33 R N 1.022 121.598 120.500 0.126 0.000 2.134 33 R HA -0.227 4.114 4.340 0.000 0.000 0.248 33 R C 0.900 177.019 176.300 -0.302 0.000 1.143 33 R CA 2.386 58.316 56.100 -0.284 0.000 0.957 33 R CB -0.112 30.259 30.300 0.118 0.000 0.867 33 R HN 0.699 nan 8.270 nan 0.000 0.441 34 D N 0.288 120.586 120.400 -0.169 0.000 2.269 34 D HA -0.096 4.544 4.640 0.000 0.000 0.208 34 D C 1.199 177.418 176.300 -0.134 0.000 0.963 34 D CA 0.855 54.697 54.000 -0.262 0.000 0.864 34 D CB -0.281 40.115 40.800 -0.675 0.000 0.936 34 D HN 0.301 nan 8.370 nan 0.000 0.505 35 D N -0.500 119.891 120.400 -0.014 0.000 2.263 35 D HA -0.107 4.533 4.640 0.000 0.000 0.208 35 D C 2.018 178.251 176.300 -0.111 0.000 0.971 35 D CA 1.192 55.188 54.000 -0.006 0.000 0.867 35 D CB -0.288 40.520 40.800 0.014 0.000 0.929 35 D HN 0.352 nan 8.370 nan 0.000 0.492 36 T N -2.030 112.387 114.554 -0.228 0.000 3.044 36 T HA 0.064 4.414 4.350 0.000 0.000 0.250 36 T C 1.022 175.629 174.700 -0.154 0.000 1.081 36 T CA -0.498 61.451 62.100 -0.252 0.000 1.040 36 T CB 0.223 68.790 68.868 -0.502 0.000 0.962 36 T HN -0.103 nan 8.240 nan 0.000 0.506 37 I N 3.534 124.026 120.570 -0.129 0.000 2.752 37 I HA 0.004 4.174 4.170 0.000 0.000 0.289 37 I C 0.708 176.827 176.117 0.003 0.000 1.197 37 I CA -0.152 61.110 61.300 -0.063 0.000 1.432 37 I CB -0.092 37.860 38.000 -0.079 0.000 1.359 37 I HN 0.477 nan 8.210 nan 0.000 0.571 38 H N 7.406 126.440 119.070 -0.059 0.000 3.046 38 H HA -0.002 4.554 4.556 0.000 0.000 0.303 38 H C -0.137 175.174 175.328 -0.029 0.000 1.002 38 H CA -0.009 56.015 56.048 -0.040 0.000 1.460 38 H CB 0.391 30.135 29.762 -0.031 0.000 1.493 38 H HN 0.529 nan 8.280 nan 0.000 0.559 39 E N 4.887 124.865 120.200 -0.371 0.000 1.791 39 E HA -0.058 4.292 4.350 0.000 0.000 0.263 39 E C 0.094 176.407 176.600 -0.479 0.000 1.213 39 E CA -0.484 55.727 56.400 -0.316 0.000 0.991 39 E CB -0.008 29.594 29.700 -0.162 0.000 1.068 39 E HN 0.603 nan 8.360 nan 0.000 0.417 40 N N 1.420 119.895 118.700 -0.375 0.000 2.366 40 N HA 0.004 4.744 4.740 0.000 0.000 0.277 40 N C 0.421 175.865 175.510 -0.110 0.000 1.275 40 N CA -0.312 52.611 53.050 -0.211 0.000 0.964 40 N CB 0.485 38.901 38.487 -0.118 0.000 1.167 40 N HN -0.033 nan 8.380 nan 0.000 0.568 41 D N -0.750 119.612 120.400 -0.063 0.000 2.123 41 D HA -0.135 4.505 4.640 0.000 0.000 0.196 41 D C 0.939 177.224 176.300 -0.024 0.000 0.992 41 D CA 1.239 55.218 54.000 -0.036 0.000 0.833 41 D CB -0.384 40.404 40.800 -0.020 0.000 0.954 41 D HN 0.540 nan 8.370 nan 0.000 0.455 42 D N 0.138 120.526 120.400 -0.020 0.000 2.133 42 D HA -0.115 4.525 4.640 0.000 0.000 0.195 42 D C 2.253 178.548 176.300 -0.008 0.000 0.997 42 D CA 0.598 54.593 54.000 -0.008 0.000 0.840 42 D CB -0.287 40.511 40.800 -0.004 0.000 0.947 42 D HN 0.114 nan 8.370 nan 0.000 0.452 43 V N 0.799 120.696 119.914 -0.028 0.000 2.379 43 V HA -0.182 3.938 4.120 0.000 0.000 0.245 43 V C 2.374 178.457 176.094 -0.017 0.000 1.044 43 V CA 1.382 63.664 62.300 -0.030 0.000 1.036 43 V CB -0.291 31.494 31.823 -0.063 0.000 0.664 43 V HN 0.121 nan 8.190 nan 0.000 0.453 44 K N -0.217 120.167 120.400 -0.027 0.000 2.097 44 K HA -0.224 4.096 4.320 0.000 0.000 0.206 44 K C 2.201 178.804 176.600 0.004 0.000 1.049 44 K CA 1.552 57.832 56.287 -0.011 0.000 0.933 44 K CB -0.096 32.390 32.500 -0.023 0.000 0.717 44 K HN 0.344 nan 8.250 nan 0.000 0.442 45 E N 0.924 121.126 120.200 0.002 0.000 2.072 45 E HA -0.118 4.232 4.350 0.000 0.000 0.191 45 E C 1.699 178.313 176.600 0.023 0.000 0.985 45 E CA 1.457 57.863 56.400 0.010 0.000 0.801 45 E CB -0.168 29.539 29.700 0.011 0.000 0.750 45 E HN 0.267 nan 8.360 nan 0.000 0.452 46 A N 1.037 123.880 122.820 0.038 0.000 1.908 46 A HA -0.180 4.140 4.320 0.000 0.000 0.218 46 A C 2.100 179.691 177.584 0.012 0.000 1.181 46 A CA 1.754 53.830 52.037 0.065 0.000 0.627 46 A CB -0.731 18.320 19.000 0.084 0.000 0.818 46 A HN 0.346 nan 8.150 nan 0.000 0.445 47 I N -0.357 120.233 120.570 0.033 0.000 2.163 47 I HA -0.233 3.937 4.170 0.000 0.000 0.243 47 I C 2.487 178.646 176.117 0.070 0.000 1.085 47 I CA 1.833 63.183 61.300 0.083 0.000 1.347 47 I CB -1.552 36.523 38.000 0.124 0.000 1.044 47 I HN 0.408 nan 8.210 nan 0.000 0.408 48 R N 0.982 121.492 120.500 0.016 0.000 2.091 48 R HA -0.143 4.197 4.340 0.000 0.000 0.238 48 R C 2.380 178.628 176.300 -0.086 0.000 1.136 48 R CA 1.416 57.489 56.100 -0.045 0.000 0.959 48 R CB -0.066 30.214 30.300 -0.034 0.000 0.856 48 R HN 0.342 nan 8.270 nan 0.000 0.437 49 R N 0.015 120.464 120.500 -0.086 0.000 2.276 49 R HA 0.072 4.412 4.340 0.000 0.000 0.203 49 R C 0.478 176.575 176.300 -0.338 0.000 1.017 49 R CA 0.024 56.051 56.100 -0.122 0.000 1.010 49 R CB -0.069 30.237 30.300 0.009 0.000 0.900 49 R HN 0.157 nan 8.270 nan 0.000 0.469 50 L N 3.097 124.090 121.223 -0.382 0.000 2.485 50 L HA 0.065 4.405 4.340 0.000 0.000 0.275 50 L C -1.712 175.036 176.870 -0.204 0.000 1.207 50 L CA -1.591 52.977 54.840 -0.454 0.000 0.855 50 L CB 0.105 42.079 42.059 -0.141 0.000 1.114 50 L HN -0.064 nan 8.230 nan 0.000 0.485 51 P HA 0.021 nan 4.420 nan 0.000 0.272 51 P C 0.201 177.509 177.300 0.013 0.000 1.240 51 P CA -0.378 62.706 63.100 -0.026 0.000 0.791 51 P CB 0.806 32.526 31.700 0.032 0.000 0.978 52 E N 2.248 122.456 120.200 0.013 0.000 2.065 52 E HA -0.304 4.046 4.350 0.000 0.000 0.201 52 E C 1.678 178.317 176.600 0.065 0.000 1.016 52 E CA 2.660 59.081 56.400 0.035 0.000 0.818 52 E CB -0.977 28.729 29.700 0.009 0.000 0.749 52 E HN 0.675 nan 8.360 nan 0.000 0.453 53 N N -0.518 118.201 118.700 0.031 0.000 2.104 53 N HA -0.189 4.551 4.740 0.000 0.000 0.190 53 N C 1.986 177.486 175.510 -0.017 0.000 1.024 53 N CA 1.683 54.739 53.050 0.010 0.000 0.853 53 N CB -0.420 38.070 38.487 0.004 0.000 1.008 53 N HN 0.225 nan 8.380 nan 0.000 0.424 54 L N -1.241 119.969 121.223 -0.022 0.000 2.095 54 L HA -0.079 4.261 4.340 0.000 0.000 0.204 54 L C 2.435 179.227 176.870 -0.129 0.000 1.080 54 L CA 0.897 55.670 54.840 -0.112 0.000 0.759 54 L CB -0.682 41.339 42.059 -0.064 0.000 0.914 54 L HN 0.189 nan 8.230 nan 0.000 0.439 55 Y N 1.612 121.848 120.300 -0.107 0.000 2.069 55 Y HA -0.364 4.186 4.550 0.000 0.000 0.278 55 Y C 2.341 178.208 175.900 -0.056 0.000 1.175 55 Y CA 2.151 60.206 58.100 -0.075 0.000 1.134 55 Y CB -0.180 38.242 38.460 -0.062 0.000 0.965 55 Y HN 0.248 nan 8.280 nan 0.000 0.498 56 D N -0.230 120.169 120.400 -0.000 0.000 2.149 56 D HA -0.150 4.490 4.640 0.000 0.000 0.201 56 D C 1.759 178.021 176.300 -0.064 0.000 0.972 56 D CA 1.441 55.428 54.000 -0.022 0.000 0.835 56 D CB -0.456 40.382 40.800 0.062 0.000 0.966 56 D HN 0.437 nan 8.370 nan 0.000 0.476 57 D N 0.660 121.013 120.400 -0.078 0.000 2.104 57 D HA -0.154 4.486 4.640 0.000 0.000 0.194 57 D C 2.014 178.251 176.300 -0.106 0.000 0.994 57 D CA 0.607 54.569 54.000 -0.064 0.000 0.830 57 D CB -0.199 40.529 40.800 -0.120 0.000 0.959 57 D HN 0.159 nan 8.370 nan 0.000 0.452 58 R N 0.831 121.185 120.500 -0.243 0.000 2.094 58 R HA -0.166 4.174 4.340 0.000 0.000 0.239 58 R C 2.384 178.569 176.300 -0.192 0.000 1.137 58 R CA 1.850 57.807 56.100 -0.238 0.000 0.943 58 R CB -0.585 29.559 30.300 -0.260 0.000 0.850 58 R HN 0.238 nan 8.270 nan 0.000 0.433 59 V N -0.117 119.641 119.914 -0.260 0.000 2.295 59 V HA -0.233 3.887 4.120 0.000 0.000 0.246 59 V C 2.034 178.095 176.094 -0.055 0.000 1.049 59 V CA 2.220 64.411 62.300 -0.182 0.000 1.024 59 V CB -0.883 30.808 31.823 -0.220 0.000 0.648 59 V HN 0.410 nan 8.190 nan 0.000 0.447 60 F N 1.332 121.212 119.950 -0.117 0.000 2.120 60 F HA -0.164 4.363 4.527 0.000 0.000 0.300 60 F C 2.662 178.429 175.800 -0.056 0.000 1.095 60 F CA 2.428 60.385 58.000 -0.071 0.000 1.249 60 F CB -0.199 38.767 39.000 -0.056 0.000 0.995 60 F HN 0.073 nan 8.300 nan 0.000 0.480 61 R N 0.106 120.496 120.500 -0.184 0.000 2.081 61 R HA -0.168 4.173 4.340 0.000 0.000 0.235 61 R C 2.163 178.329 176.300 -0.224 0.000 1.131 61 R CA 1.691 57.657 56.100 -0.224 0.000 0.960 61 R CB -0.362 29.892 30.300 -0.077 0.000 0.856 61 R HN 0.326 nan 8.270 nan 0.000 0.436 62 I N 0.993 121.463 120.570 -0.166 0.000 2.142 62 I HA -0.270 3.900 4.170 0.000 0.000 0.240 62 I C 2.321 178.341 176.117 -0.162 0.000 1.078 62 I CA 1.447 62.667 61.300 -0.135 0.000 1.343 62 I CB -1.045 36.894 38.000 -0.101 0.000 1.046 62 I HN 0.136 nan 8.210 nan 0.000 0.405 63 K N 0.969 121.255 120.400 -0.190 0.000 2.032 63 K HA -0.200 4.120 4.320 0.000 0.000 0.209 63 K C 2.467 178.925 176.600 -0.236 0.000 1.048 63 K CA 1.388 57.572 56.287 -0.172 0.000 0.927 63 K CB -0.115 32.315 32.500 -0.116 0.000 0.712 63 K HN 0.052 nan 8.250 nan 0.000 0.441 64 R N -0.076 120.160 120.500 -0.441 0.000 2.096 64 R HA -0.094 4.246 4.340 0.000 0.000 0.235 64 R C 2.035 178.200 176.300 -0.224 0.000 1.127 64 R CA 1.372 57.218 56.100 -0.424 0.000 0.968 64 R CB -0.225 29.635 30.300 -0.733 0.000 0.861 64 R HN 0.324 nan 8.270 nan 0.000 0.440 65 A N 0.727 123.431 122.820 -0.194 0.000 1.897 65 A HA -0.065 4.255 4.320 0.000 0.000 0.215 65 A C 2.233 179.760 177.584 -0.094 0.000 1.181 65 A CA 0.761 52.725 52.037 -0.120 0.000 0.620 65 A CB -0.360 18.580 19.000 -0.100 0.000 0.821 65 A HN 0.260 nan 8.150 nan 0.000 0.443 66 L N -0.588 120.579 121.223 -0.094 0.000 2.093 66 L HA -0.183 4.157 4.340 0.000 0.000 0.208 66 L C 2.306 179.141 176.870 -0.058 0.000 1.085 66 L CA 1.755 56.554 54.840 -0.068 0.000 0.755 66 L CB -0.607 41.416 42.059 -0.060 0.000 0.904 66 L HN 0.480 nan 8.230 nan 0.000 0.435 67 D N 0.236 120.595 120.400 -0.068 0.000 2.123 67 D HA -0.210 4.430 4.640 0.000 0.000 0.196 67 D C 2.256 178.530 176.300 -0.042 0.000 0.992 67 D CA 1.285 55.255 54.000 -0.051 0.000 0.833 67 D CB 0.043 40.810 40.800 -0.054 0.000 0.954 67 D HN 0.182 nan 8.370 nan 0.000 0.455 68 L N -0.272 120.919 121.223 -0.053 0.000 2.056 68 L HA -0.111 4.229 4.340 0.000 0.000 0.207 68 L C 2.597 179.443 176.870 -0.040 0.000 1.078 68 L CA 1.115 55.930 54.840 -0.041 0.000 0.749 68 L CB -0.609 41.423 42.059 -0.047 0.000 0.901 68 L HN 0.081 nan 8.230 nan 0.000 0.433 69 S N -0.075 115.597 115.700 -0.048 0.000 2.368 69 S HA -0.271 4.199 4.470 0.000 0.000 0.225 69 S C 2.112 176.691 174.600 -0.034 0.000 1.030 69 S CA 1.614 59.787 58.200 -0.045 0.000 0.999 69 S CB -0.241 62.930 63.200 -0.048 0.000 0.844 69 S HN 0.402 nan 8.310 nan 0.000 0.459 70 M N 0.590 120.172 119.600 -0.030 0.000 2.108 70 M HA -0.090 4.390 4.480 0.000 0.000 0.261 70 M C 2.019 178.309 176.300 -0.018 0.000 1.066 70 M CA 1.634 56.921 55.300 -0.022 0.000 1.107 70 M CB -0.216 32.372 32.600 -0.020 0.000 1.356 70 M HN 0.255 nan 8.290 nan 0.000 0.406 71 R N -0.117 120.372 120.500 -0.017 0.000 2.299 71 R HA 0.008 4.348 4.340 0.000 0.000 0.197 71 R C 0.304 176.596 176.300 -0.012 0.000 0.971 71 R CA 0.268 56.361 56.100 -0.012 0.000 1.030 71 R CB 0.054 30.349 30.300 -0.007 0.000 0.932 71 R HN 0.488 nan 8.270 nan 0.000 0.477 72 Q N 0.298 120.086 119.800 -0.020 0.000 2.481 72 Q HA -0.198 4.142 4.340 0.000 0.000 0.272 72 Q C -0.766 175.222 176.000 -0.020 0.000 1.157 72 Q CA 0.930 56.719 55.803 -0.023 0.000 0.935 72 Q CB -0.670 28.056 28.738 -0.020 0.000 1.338 72 Q HN 0.238 nan 8.270 nan 0.000 0.494 73 Q N -0.326 119.463 119.800 -0.017 0.000 2.240 73 Q HA 0.785 5.125 4.340 0.000 0.000 0.260 73 Q C 0.141 176.133 176.000 -0.012 0.000 1.018 73 Q CA -0.600 55.200 55.803 -0.004 0.000 0.898 73 Q CB 1.542 30.284 28.738 0.008 0.000 1.301 73 Q HN 0.440 nan 8.270 nan 0.000 0.469 74 I N -2.577 118.003 120.570 0.016 0.000 3.042 74 I HA 0.479 4.649 4.170 0.000 0.000 0.310 74 I C -0.542 175.648 176.117 0.121 0.000 1.117 74 I CA -1.193 60.121 61.300 0.024 0.000 1.003 74 I CB 1.230 39.217 38.000 -0.021 0.000 1.228 74 I HN 0.372 nan 8.210 nan 0.000 0.443 75 L N 2.548 123.880 121.223 0.182 0.000 2.467 75 L HA 0.312 4.652 4.340 0.000 0.000 0.270 75 L C -1.986 175.103 176.870 0.366 0.000 1.205 75 L CA -1.358 53.642 54.840 0.266 0.000 0.828 75 L CB -0.178 42.058 42.059 0.296 0.000 1.101 75 L HN 0.410 nan 8.230 nan 0.000 0.479 76 P HA -0.047 nan 4.420 nan 0.000 0.265 76 P C 0.173 177.303 177.300 -0.283 0.000 1.187 76 P CA 0.015 63.111 63.100 -0.006 0.000 0.766 76 P CB 0.490 32.173 31.700 -0.028 0.000 0.820 77 K N 2.348 122.343 120.400 -0.676 0.000 2.127 77 K HA -0.245 4.075 4.320 0.000 0.000 0.208 77 K C 1.418 177.542 176.600 -0.794 0.000 1.047 77 K CA 1.938 57.364 56.287 -1.436 0.000 0.927 77 K CB -0.069 31.776 32.500 -1.093 0.000 0.716 77 K HN 0.426 nan 8.250 nan 0.000 0.450 78 E N 0.360 120.326 120.200 -0.390 0.000 2.114 78 E HA -0.231 4.119 4.350 0.000 0.000 0.199 78 E C 1.719 178.263 176.600 -0.094 0.000 1.008 78 E CA 1.598 57.886 56.400 -0.186 0.000 0.810 78 E CB -0.066 29.567 29.700 -0.110 0.000 0.739 78 E HN 0.401 nan 8.360 nan 0.000 0.456 79 Q N -0.990 118.777 119.800 -0.055 0.000 2.319 79 Q HA 0.019 4.359 4.340 0.000 0.000 0.202 79 Q C -0.438 175.699 176.000 0.229 0.000 0.896 79 Q CA -0.432 55.420 55.803 0.083 0.000 0.942 79 Q CB 0.347 29.145 28.738 0.100 0.000 1.083 79 Q HN 0.226 nan 8.270 nan 0.000 0.510 80 W N 2.538 123.852 121.300 0.023 0.000 2.193 80 W HA 0.037 4.697 4.660 0.000 0.000 0.338 80 W C 0.843 177.399 176.519 0.062 0.000 1.310 80 W CA -0.686 56.675 57.345 0.027 0.000 1.243 80 W CB -0.130 29.334 29.460 0.006 0.000 1.165 80 W HN -0.082 nan 8.180 nan 0.000 0.566 81 T N 0.827 115.572 114.554 0.319 0.000 2.779 81 T HA 0.300 4.650 4.350 0.000 0.000 0.296 81 T C -0.006 174.884 174.700 0.316 0.000 0.938 81 T CA -0.755 61.510 62.100 0.275 0.000 1.119 81 T CB 0.434 69.472 68.868 0.283 0.000 0.891 81 T HN 0.254 nan 8.240 nan 0.000 0.526 82 K N 2.909 123.430 120.400 0.201 0.000 2.322 82 K HA 0.111 4.431 4.320 0.000 0.000 0.283 82 K C 0.656 177.251 176.600 -0.009 0.000 1.042 82 K CA -0.577 55.790 56.287 0.134 0.000 0.958 82 K CB 0.656 33.208 32.500 0.086 0.000 0.984 82 K HN 0.731 nan 8.250 nan 0.000 0.473 83 Y N 3.307 123.391 120.300 -0.359 0.000 2.102 83 Y HA -0.353 4.197 4.550 0.000 0.000 0.280 83 Y C 1.388 177.070 175.900 -0.363 0.000 1.178 83 Y CA 2.025 59.637 58.100 -0.812 0.000 1.146 83 Y CB 0.176 38.177 38.460 -0.765 0.000 0.968 83 Y HN 0.684 nan 8.280 nan 0.000 0.504 84 E N 0.241 120.324 120.200 -0.195 0.000 2.110 84 E HA -0.190 4.160 4.350 0.000 0.000 0.193 84 E C 1.857 178.370 176.600 -0.145 0.000 0.988 84 E CA 1.693 57.989 56.400 -0.173 0.000 0.804 84 E CB -0.143 29.547 29.700 -0.017 0.000 0.745 84 E HN 0.603 nan 8.360 nan 0.000 0.458 85 E N 0.496 120.646 120.200 -0.083 0.000 2.489 85 E HA -0.031 4.319 4.350 0.000 0.000 0.193 85 E C -0.162 176.434 176.600 -0.005 0.000 1.057 85 E CA -0.113 56.272 56.400 -0.024 0.000 0.866 85 E CB 0.302 30.016 29.700 0.025 0.000 0.916 85 E HN 0.124 nan 8.360 nan 0.000 0.500 86 D N 1.788 122.152 120.400 -0.059 0.000 2.346 86 D HA -0.030 4.610 4.640 0.000 0.000 0.260 86 D C -0.556 175.764 176.300 0.033 0.000 1.252 86 D CA 0.223 54.243 54.000 0.033 0.000 0.895 86 D CB 0.486 41.306 40.800 0.034 0.000 1.097 86 D HN -0.154 nan 8.370 nan 0.000 0.489 87 K N 2.299 122.772 120.400 0.122 0.000 2.262 87 K HA 0.077 4.397 4.320 0.000 0.000 0.282 87 K C 0.310 177.013 176.600 0.173 0.000 1.066 87 K CA -0.380 55.993 56.287 0.143 0.000 0.901 87 K CB 1.285 33.897 32.500 0.187 0.000 1.089 87 K HN 0.339 nan 8.250 nan 0.000 0.476 88 S N 3.387 119.127 115.700 0.066 0.000 4.183 88 S HA 0.012 4.482 4.470 0.000 0.000 0.195 88 S C 1.135 175.712 174.600 -0.038 0.000 1.421 88 S CA -0.535 57.651 58.200 -0.024 0.000 0.920 88 S CB -0.667 62.511 63.200 -0.036 0.000 1.525 88 S HN 0.594 nan 8.310 nan 0.000 0.447 89 Y N 0.626 120.971 120.300 0.075 0.000 2.395 89 Y HA 0.218 4.768 4.550 0.000 0.000 0.293 89 Y C 1.612 177.641 175.900 0.214 0.000 1.123 89 Y CA 0.119 58.293 58.100 0.123 0.000 1.227 89 Y CB -0.389 38.134 38.460 0.105 0.000 1.012 89 Y HN 0.491 nan 8.280 nan 0.000 0.552 90 L N 0.897 121.835 121.223 -0.474 0.000 2.127 90 L HA 0.025 4.365 4.340 0.000 0.000 0.203 90 L C 2.453 179.328 176.870 0.009 0.000 1.080 90 L CA 1.524 56.274 54.840 -0.149 0.000 0.768 90 L CB -0.795 41.045 42.059 -0.365 0.000 0.924 90 L HN 0.353 nan 8.230 nan 0.000 0.444 91 E N 0.081 120.227 120.200 -0.090 0.000 2.095 91 E HA -0.269 4.081 4.350 0.000 0.000 0.212 91 E C -0.746 175.825 176.600 -0.047 0.000 1.044 91 E CA 2.567 58.933 56.400 -0.058 0.000 0.857 91 E CB -0.831 28.831 29.700 -0.064 0.000 0.764 91 E HN 0.386 nan 8.360 nan 0.000 0.462 92 P HA -0.164 nan 4.420 nan 0.000 0.218 92 P C 0.781 177.933 177.300 -0.246 0.000 1.149 92 P CA 1.448 64.437 63.100 -0.185 0.000 0.817 92 P CB -0.192 31.347 31.700 -0.267 0.000 0.785 93 Y N -0.092 120.206 120.300 -0.002 0.000 2.145 93 Y HA -0.129 4.421 4.550 0.000 0.000 0.286 93 Y C 2.621 178.518 175.900 -0.006 0.000 1.145 93 Y CA 0.815 58.918 58.100 0.005 0.000 1.148 93 Y CB -1.529 36.946 38.460 0.024 0.000 0.981 93 Y HN -0.144 nan 8.280 nan 0.000 0.507 94 L N 0.776 122.070 121.223 0.118 0.000 2.046 94 L HA -0.175 4.165 4.340 0.000 0.000 0.208 94 L C 2.344 179.227 176.870 0.022 0.000 1.077 94 L CA 1.825 56.697 54.840 0.053 0.000 0.747 94 L CB -0.785 41.285 42.059 0.019 0.000 0.896 94 L HN 0.141 nan 8.230 nan 0.000 0.432 95 K N -0.780 119.619 120.400 -0.001 0.000 2.032 95 K HA -0.275 4.045 4.320 0.000 0.000 0.209 95 K C 2.117 178.713 176.600 -0.006 0.000 1.048 95 K CA 1.795 58.075 56.287 -0.011 0.000 0.927 95 K CB -0.097 32.386 32.500 -0.028 0.000 0.712 95 K HN 0.288 nan 8.250 nan 0.000 0.441 96 E N 0.402 120.596 120.200 -0.010 0.000 2.072 96 E HA -0.122 4.228 4.350 0.000 0.000 0.191 96 E C 1.809 178.420 176.600 0.018 0.000 0.985 96 E CA 1.233 57.632 56.400 -0.002 0.000 0.801 96 E CB -0.174 29.517 29.700 -0.015 0.000 0.750 96 E HN 0.151 nan 8.360 nan 0.000 0.452 97 V N 0.730 120.664 119.914 0.033 0.000 2.287 97 V HA -0.281 3.839 4.120 0.000 0.000 0.248 97 V C 2.396 178.502 176.094 0.021 0.000 1.053 97 V CA 1.982 64.301 62.300 0.032 0.000 1.027 97 V CB -0.495 31.354 31.823 0.042 0.000 0.646 97 V HN 0.297 nan 8.190 nan 0.000 0.447 98 I N -0.761 119.819 120.570 0.017 0.000 2.226 98 I HA -0.246 3.924 4.170 0.000 0.000 0.245 98 I C 2.755 178.882 176.117 0.017 0.000 1.100 98 I CA 1.619 62.928 61.300 0.014 0.000 1.374 98 I CB -0.447 37.559 38.000 0.010 0.000 1.057 98 I HN 0.153 nan 8.210 nan 0.000 0.413 99 R N 0.550 121.059 120.500 0.015 0.000 2.081 99 R HA -0.185 4.155 4.340 0.000 0.000 0.235 99 R C 2.222 178.537 176.300 0.025 0.000 1.131 99 R CA 1.590 57.701 56.100 0.019 0.000 0.960 99 R CB -0.144 30.163 30.300 0.012 0.000 0.856 99 R HN 0.432 nan 8.270 nan 0.000 0.436 100 E N -0.322 119.889 120.200 0.020 0.000 2.051 100 E HA -0.212 4.138 4.350 0.000 0.000 0.192 100 E C 2.083 178.696 176.600 0.021 0.000 0.991 100 E CA 1.004 57.414 56.400 0.016 0.000 0.799 100 E CB -0.042 29.663 29.700 0.009 0.000 0.748 100 E HN 0.185 nan 8.360 nan 0.000 0.449 101 R N 1.025 121.538 120.500 0.021 0.000 2.081 101 R HA -0.138 4.202 4.340 0.000 0.000 0.235 101 R C 2.017 178.340 176.300 0.038 0.000 1.131 101 R CA 1.326 57.440 56.100 0.025 0.000 0.960 101 R CB 0.130 30.442 30.300 0.020 0.000 0.856 101 R HN -0.022 nan 8.270 nan 0.000 0.436 102 K N 0.192 120.616 120.400 0.040 0.000 2.097 102 K HA -0.185 4.135 4.320 0.000 0.000 0.205 102 K C 1.963 178.609 176.600 0.076 0.000 1.050 102 K CA 1.374 57.690 56.287 0.048 0.000 0.938 102 K CB -0.071 32.452 32.500 0.037 0.000 0.718 102 K HN 0.367 nan 8.250 nan 0.000 0.442 103 E N 1.386 121.640 120.200 0.090 0.000 2.051 103 E HA -0.193 4.157 4.350 0.000 0.000 0.192 103 E C 2.018 178.751 176.600 0.220 0.000 0.991 103 E CA 1.081 57.575 56.400 0.157 0.000 0.799 103 E CB 0.129 29.905 29.700 0.127 0.000 0.748 103 E HN 0.167 nan 8.360 nan 0.000 0.449 104 R N 0.302 120.874 120.500 0.121 0.000 2.091 104 R HA -0.169 4.171 4.340 0.000 0.000 0.238 104 R C 2.387 178.776 176.300 0.148 0.000 1.136 104 R CA 1.894 58.060 56.100 0.111 0.000 0.959 104 R CB -0.212 30.114 30.300 0.044 0.000 0.856 104 R HN 0.316 nan 8.270 nan 0.000 0.437 105 E N -0.005 120.259 120.200 0.107 0.000 2.150 105 E HA -0.163 4.187 4.350 0.000 0.000 0.193 105 E C 1.935 178.588 176.600 0.087 0.000 0.985 105 E CA 0.763 57.213 56.400 0.084 0.000 0.814 105 E CB 0.127 29.860 29.700 0.055 0.000 0.752 105 E HN 0.280 nan 8.360 nan 0.000 0.466 106 E N -0.112 120.152 120.200 0.106 0.000 2.072 106 E HA -0.161 4.189 4.350 0.000 0.000 0.190 106 E C 1.728 178.347 176.600 0.031 0.000 0.982 106 E CA 0.752 57.187 56.400 0.058 0.000 0.803 106 E CB -0.249 29.478 29.700 0.044 0.000 0.755 106 E HN 0.385 nan 8.360 nan 0.000 0.453 107 W N 1.393 122.694 121.300 0.001 0.000 2.342 107 W HA -0.120 4.540 4.660 0.000 0.000 0.297 107 W C 2.506 179.025 176.519 0.001 0.000 1.213 107 W CA 1.656 59.001 57.345 0.001 0.000 1.251 107 W CB -0.466 28.994 29.460 0.001 0.000 1.136 107 W HN 0.073 nan 8.180 nan 0.000 0.526 108 A N -0.222 122.721 122.820 0.205 0.000 2.067 108 A HA -0.170 4.150 4.320 0.000 0.000 0.219 108 A C 1.855 179.473 177.584 0.057 0.000 1.158 108 A CA 1.534 53.641 52.037 0.117 0.000 0.661 108 A CB -0.524 18.532 19.000 0.093 0.000 0.801 108 A HN 0.311 nan 8.150 nan 0.000 0.452 109 K N 0.613 121.031 120.400 0.029 0.000 2.057 109 K HA -0.100 4.220 4.320 0.000 0.000 0.206 109 K C 1.089 177.672 176.600 -0.029 0.000 1.050 109 K CA 1.265 57.548 56.287 -0.006 0.000 0.935 109 K CB -0.095 32.393 32.500 -0.021 0.000 0.715 109 K HN 0.710 nan 8.250 nan 0.000 0.439 110 K N 0.000 120.362 120.400 -0.063 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.229 56.287 -0.097 0.000 0.838 110 K CB 0.000 32.377 32.500 -0.204 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543