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 1t2k_1_B DATA FIRST_RESID 4 DATA SEQUENCE PKPRILPWLV SQLDLGQLEG VAWVNKSRTR FRIPWKHGLR QDAQQEDFGI DATA SEQUENCE FQAWAEATGA YVPGRDKPDL PTWKRNFRSA LNRKEGLRLA EDRSKDPHDP DATA SEQUENCE HKIYEFVN 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.274 177.300 -0.044 0.000 1.155 4 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 4 P CB 0.000 31.674 31.700 -0.043 0.000 0.726 5 K N 0.569 120.922 120.400 -0.077 0.000 5.261 5 K HA -0.044 4.276 4.320 -0.000 0.000 0.544 5 K C -2.380 174.166 176.600 -0.090 0.000 1.225 5 K CA -0.234 55.989 56.287 -0.106 0.000 1.394 5 K CB -1.298 31.158 32.500 -0.074 0.000 1.786 5 K HN 0.336 nan 8.250 nan 0.000 0.389 6 P HA 0.109 nan 4.420 nan 0.000 0.268 6 P C -0.404 176.904 177.300 0.014 0.000 1.208 6 P CA 0.108 63.165 63.100 -0.072 0.000 0.777 6 P CB 0.483 32.070 31.700 -0.189 0.000 0.875 7 R N 1.824 122.406 120.500 0.136 0.000 2.532 7 R HA 0.306 4.646 4.340 -0.000 0.000 0.295 7 R C 0.946 177.430 176.300 0.306 0.000 0.968 7 R CA -0.588 55.626 56.100 0.191 0.000 0.916 7 R CB -0.011 30.372 30.300 0.137 0.000 1.124 7 R HN 0.669 nan 8.270 nan 0.000 0.463 8 I N 1.315 122.045 120.570 0.267 0.000 2.226 8 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 8 I C 1.847 178.023 176.117 0.097 0.000 1.100 8 I CA 1.671 62.969 61.300 -0.002 0.000 1.374 8 I CB -0.028 37.687 38.000 -0.475 0.000 1.057 8 I HN 0.776 nan 8.210 nan 0.000 0.413 9 L N 0.714 122.017 121.223 0.134 0.000 2.056 9 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 9 L C -0.399 176.599 176.870 0.214 0.000 1.078 9 L CA 1.320 56.275 54.840 0.191 0.000 0.749 9 L CB -1.793 40.393 42.059 0.212 0.000 0.901 9 L HN 0.195 nan 8.230 nan 0.000 0.433 10 P HA -0.196 nan 4.420 nan 0.000 0.216 10 P C 1.151 178.583 177.300 0.219 0.000 1.153 10 P CA 1.072 64.284 63.100 0.187 0.000 0.844 10 P CB -0.096 31.703 31.700 0.163 0.000 0.787 11 W N 0.179 121.527 121.300 0.080 0.000 2.358 11 W HA -0.134 4.526 4.660 -0.000 0.000 0.303 11 W C 1.919 178.446 176.519 0.013 0.000 1.208 11 W CA 1.094 58.487 57.345 0.080 0.000 1.274 11 W CB -0.758 28.824 29.460 0.204 0.000 1.138 11 W HN -0.202 nan 8.180 nan 0.000 0.515 12 L N 0.424 121.804 121.223 0.261 0.000 2.093 12 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 12 L C 2.004 178.715 176.870 -0.264 0.000 1.085 12 L CA 1.732 56.507 54.840 -0.108 0.000 0.755 12 L CB -1.010 41.018 42.059 -0.051 0.000 0.904 12 L HN -0.037 nan 8.230 nan 0.000 0.435 13 V N 0.150 120.036 119.914 -0.046 0.000 2.358 13 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 13 V C 2.851 178.984 176.094 0.065 0.000 1.047 13 V CA 1.717 64.066 62.300 0.081 0.000 1.035 13 V CB -0.688 31.287 31.823 0.253 0.000 0.658 13 V HN 0.660 nan 8.190 nan 0.000 0.452 14 S N -0.405 115.270 115.700 -0.040 0.000 2.383 14 S HA -0.247 4.223 4.470 -0.000 0.000 0.227 14 S C 1.905 176.405 174.600 -0.168 0.000 1.026 14 S CA 1.036 59.195 58.200 -0.069 0.000 0.981 14 S CB -0.434 62.707 63.200 -0.098 0.000 0.818 14 S HN 0.552 nan 8.310 nan 0.000 0.472 15 Q N 1.214 120.791 119.800 -0.373 0.000 2.170 15 Q HA 0.100 4.440 4.340 -0.000 0.000 0.203 15 Q C 2.292 178.128 176.000 -0.274 0.000 0.976 15 Q CA 1.070 56.616 55.803 -0.427 0.000 0.858 15 Q CB -0.620 27.694 28.738 -0.705 0.000 0.907 15 Q HN 0.596 nan 8.270 nan 0.000 0.433 16 L N 0.551 121.618 121.223 -0.261 0.000 2.049 16 L HA -0.158 4.182 4.340 -0.000 0.000 0.203 16 L C 1.979 178.987 176.870 0.230 0.000 1.074 16 L CA 0.982 55.680 54.840 -0.236 0.000 0.749 16 L CB -0.419 41.170 42.059 -0.784 0.000 0.907 16 L HN 0.100 nan 8.230 nan 0.000 0.439 17 D N 0.452 121.082 120.400 0.384 0.000 2.104 17 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 17 D C 2.333 178.712 176.300 0.132 0.000 0.994 17 D CA 1.377 55.562 54.000 0.308 0.000 0.830 17 D CB -0.240 40.663 40.800 0.171 0.000 0.959 17 D HN 0.293 nan 8.370 nan 0.000 0.452 18 L N 0.187 121.434 121.223 0.041 0.000 2.131 18 L HA -0.023 4.317 4.340 -0.000 0.000 0.210 18 L C 1.667 178.537 176.870 -0.000 0.000 1.092 18 L CA 0.762 55.601 54.840 -0.001 0.000 0.759 18 L CB -0.970 41.059 42.059 -0.050 0.000 0.903 18 L HN 0.103 nan 8.230 nan 0.000 0.435 19 G N 0.665 109.461 108.800 -0.007 0.000 2.379 19 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.297 19 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.297 19 G C 0.620 175.501 174.900 -0.032 0.000 1.004 19 G CA 0.687 45.779 45.100 -0.014 0.000 0.921 19 G HN 0.376 nan 8.290 nan 0.000 0.511 20 Q N -1.546 118.219 119.800 -0.059 0.000 2.322 20 Q HA 0.444 4.784 4.340 -0.000 0.000 0.203 20 Q C 0.263 176.230 176.000 -0.056 0.000 0.923 20 Q CA 0.468 56.240 55.803 -0.052 0.000 0.949 20 Q CB 0.171 28.874 28.738 -0.058 0.000 1.039 20 Q HN 0.537 nan 8.270 nan 0.000 0.496 21 L N 0.719 121.901 121.223 -0.067 0.000 2.457 21 L HA 0.314 4.654 4.340 -0.000 0.000 0.266 21 L C -0.448 176.391 176.870 -0.052 0.000 0.979 21 L CA -0.442 54.359 54.840 -0.064 0.000 0.857 21 L CB 1.818 43.822 42.059 -0.093 0.000 1.213 21 L HN -0.035 nan 8.230 nan 0.000 0.418 22 E N 2.056 122.238 120.200 -0.030 0.000 2.653 22 E HA 0.178 4.528 4.350 -0.000 0.000 0.264 22 E C 1.137 177.725 176.600 -0.020 0.000 0.949 22 E CA 1.311 57.700 56.400 -0.018 0.000 0.953 22 E CB 0.354 30.051 29.700 -0.005 0.000 0.925 22 E HN 0.897 nan 8.360 nan 0.000 0.475 23 G N 1.935 110.726 108.800 -0.015 0.000 2.225 23 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.254 23 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.254 23 G C 0.304 175.200 174.900 -0.006 0.000 0.988 23 G CA 0.158 45.251 45.100 -0.011 0.000 0.625 23 G HN 0.448 nan 8.290 nan 0.000 0.527 24 V N 1.355 121.248 119.914 -0.034 0.000 2.284 24 V HA 0.770 4.890 4.120 -0.000 0.000 0.260 24 V C 0.599 176.630 176.094 -0.106 0.000 1.084 24 V CA 0.505 62.762 62.300 -0.071 0.000 0.894 24 V CB 0.093 31.842 31.823 -0.123 0.000 1.119 24 V HN 1.446 nan 8.190 nan 0.000 0.484 25 A N 3.691 126.462 122.820 -0.082 0.000 2.515 25 A HA 0.831 5.151 4.320 -0.000 0.000 0.299 25 A C -1.698 175.832 177.584 -0.090 0.000 1.179 25 A CA -0.858 51.112 52.037 -0.112 0.000 0.656 25 A CB 0.735 19.760 19.000 0.042 0.000 1.306 25 A HN 0.502 nan 8.150 nan 0.000 0.459 26 W N -0.652 120.729 121.300 0.135 0.000 2.161 26 W HA 0.479 5.139 4.660 0.000 0.000 0.344 26 W C 0.625 177.228 176.519 0.140 0.000 1.262 26 W CA 0.189 57.645 57.345 0.185 0.000 1.270 26 W CB 0.689 30.238 29.460 0.150 0.000 1.126 26 W HN 0.265 nan 8.180 nan 0.000 0.598 27 V N 1.606 121.737 119.914 0.361 0.000 3.252 27 V HA 0.116 4.235 4.120 -0.000 0.000 0.320 27 V C -0.290 175.926 176.094 0.204 0.000 1.459 27 V CA -0.194 62.240 62.300 0.223 0.000 1.095 27 V CB -0.557 31.367 31.823 0.168 0.000 0.997 27 V HN 0.664 nan 8.190 nan 0.000 0.469 28 N N 1.928 120.788 118.700 0.266 0.000 2.581 28 N HA 0.125 4.865 4.740 -0.000 0.000 0.279 28 N C 1.289 176.880 175.510 0.135 0.000 1.124 28 N CA -0.228 52.935 53.050 0.187 0.000 0.833 28 N CB 1.628 40.233 38.487 0.197 0.000 1.338 28 N HN 0.078 nan 8.380 nan 0.000 0.533 29 K N 1.432 121.878 120.400 0.076 0.000 2.091 29 K HA -0.289 4.031 4.320 -0.000 0.000 0.225 29 K C 0.994 177.567 176.600 -0.045 0.000 1.028 29 K CA 2.576 58.870 56.287 0.012 0.000 0.965 29 K CB -1.806 30.700 32.500 0.010 0.000 0.786 29 K HN 0.538 nan 8.250 nan 0.000 0.459 30 S N 1.972 117.662 115.700 -0.017 0.000 3.009 30 S HA 0.092 4.562 4.470 -0.000 0.000 0.243 30 S C -0.120 174.437 174.600 -0.072 0.000 1.012 30 S CA -0.367 57.806 58.200 -0.046 0.000 1.113 30 S CB -0.427 62.771 63.200 -0.003 0.000 0.827 30 S HN 0.235 nan 8.310 nan 0.000 0.495 31 R N 0.146 120.553 120.500 -0.155 0.000 2.916 31 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 31 R C 0.693 177.107 176.300 0.191 0.000 0.833 31 R CA 1.022 56.924 56.100 -0.329 0.000 0.566 31 R CB -2.978 26.578 30.300 -1.239 0.000 1.058 31 R HN 0.626 nan 8.270 nan 0.000 0.498 32 T N -1.672 113.112 114.554 0.384 0.000 2.971 32 T HA 0.210 4.560 4.350 -0.000 0.000 0.252 32 T C 0.223 175.223 174.700 0.500 0.000 1.022 32 T CA 0.312 62.684 62.100 0.453 0.000 0.980 32 T CB 0.422 69.435 68.868 0.241 0.000 1.044 32 T HN 0.378 nan 8.240 nan 0.000 0.501 33 R N 1.048 121.810 120.500 0.437 0.000 2.514 33 R HA 0.534 4.874 4.340 -0.000 0.000 0.296 33 R C -1.440 175.016 176.300 0.260 0.000 1.012 33 R CA -0.751 55.462 56.100 0.189 0.000 0.897 33 R CB 1.446 31.805 30.300 0.098 0.000 1.184 33 R HN 0.284 nan 8.270 nan 0.000 0.440 34 F N -0.089 119.917 119.950 0.094 0.000 2.618 34 F HA 0.739 5.266 4.527 -0.000 0.000 0.332 34 F C -0.522 175.291 175.800 0.022 0.000 1.061 34 F CA -1.569 56.404 58.000 -0.045 0.000 0.974 34 F CB 1.150 39.912 39.000 -0.396 0.000 1.310 34 F HN 0.361 nan 8.300 nan 0.000 0.491 35 R N 1.555 122.288 120.500 0.388 0.000 2.686 35 R HA 0.808 5.148 4.340 -0.000 0.000 0.283 35 R C -1.988 174.520 176.300 0.347 0.000 0.978 35 R CA -0.842 55.469 56.100 0.351 0.000 0.897 35 R CB 2.081 32.539 30.300 0.262 0.000 1.192 35 R HN 0.676 nan 8.270 nan 0.000 0.457 36 I N 2.110 122.933 120.570 0.421 0.000 2.498 36 I HA 0.381 4.550 4.170 -0.000 0.000 0.290 36 I C -2.491 173.890 176.117 0.439 0.000 1.032 36 I CA -2.997 58.530 61.300 0.378 0.000 1.073 36 I CB 1.987 40.286 38.000 0.498 0.000 1.251 36 I HN 0.504 nan 8.210 nan 0.000 0.426 37 P HA -0.005 nan 4.420 nan 0.000 0.267 37 P C -0.269 177.238 177.300 0.345 0.000 1.209 37 P CA 0.184 63.437 63.100 0.256 0.000 0.763 37 P CB 0.319 32.074 31.700 0.092 0.000 0.816 38 W N 4.965 126.407 121.300 0.237 0.000 1.340 38 W HA 0.250 4.910 4.660 -0.000 0.000 0.301 38 W C -0.088 176.556 176.519 0.208 0.000 0.834 38 W CA -0.509 56.965 57.345 0.216 0.000 2.473 38 W CB 0.426 29.959 29.460 0.122 0.000 1.837 38 W HN 0.262 nan 8.180 nan 0.000 0.528 39 K N 1.492 122.107 120.400 0.358 0.000 2.401 39 K HA -0.064 4.256 4.320 -0.000 0.000 0.278 39 K C 0.465 177.303 176.600 0.397 0.000 1.018 39 K CA 0.038 56.532 56.287 0.345 0.000 0.981 39 K CB 0.521 33.194 32.500 0.288 0.000 0.933 39 K HN 0.008 nan 8.250 nan 0.000 0.477 40 H N 3.109 122.323 119.070 0.241 0.000 2.929 40 H HA 0.056 4.612 4.556 0.000 0.000 0.317 40 H C 0.600 176.036 175.328 0.179 0.000 1.031 40 H CA 0.534 56.709 56.048 0.211 0.000 1.466 40 H CB 0.958 30.803 29.762 0.138 0.000 1.482 40 H HN 0.904 nan 8.280 nan 0.000 0.561 41 G N 5.032 114.088 108.800 0.426 0.000 3.194 41 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.208 41 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.208 41 G C 1.043 176.087 174.900 0.240 0.000 1.240 41 G CA -0.026 45.216 45.100 0.236 0.000 1.044 41 G HN 0.680 nan 8.290 nan 0.000 0.495 42 L N -1.349 120.076 121.223 0.337 0.000 2.878 42 L HA 0.283 4.623 4.340 -0.000 0.000 0.253 42 L C 1.074 177.929 176.870 -0.025 0.000 1.135 42 L CA -0.321 54.555 54.840 0.060 0.000 0.943 42 L CB 0.460 42.457 42.059 -0.104 0.000 1.307 42 L HN 0.066 nan 8.230 nan 0.000 0.545 43 R N 0.777 121.279 120.500 0.003 0.000 2.401 43 R HA 0.033 4.373 4.340 -0.000 0.000 0.299 43 R C 0.831 177.123 176.300 -0.014 0.000 1.064 43 R CA -0.064 56.029 56.100 -0.012 0.000 1.000 43 R CB 0.658 30.971 30.300 0.021 0.000 0.973 43 R HN 0.206 nan 8.270 nan 0.000 0.438 44 Q N 1.395 121.182 119.800 -0.022 0.000 2.234 44 Q HA -0.161 4.178 4.340 -0.000 0.000 0.206 44 Q C 0.317 176.304 176.000 -0.021 0.000 0.980 44 Q CA 1.273 57.061 55.803 -0.025 0.000 0.869 44 Q CB 0.097 28.822 28.738 -0.021 0.000 0.912 44 Q HN 0.635 nan 8.270 nan 0.000 0.436 45 D N -0.205 120.190 120.400 -0.007 0.000 2.934 45 D HA 0.223 4.863 4.640 -0.000 0.000 0.237 45 D C -0.715 175.588 176.300 0.004 0.000 1.158 45 D CA 0.015 54.017 54.000 0.003 0.000 0.971 45 D CB 0.109 40.920 40.800 0.018 0.000 1.123 45 D HN 0.043 nan 8.370 nan 0.000 0.467 46 A N 1.262 124.065 122.820 -0.028 0.000 2.480 46 A HA 0.506 4.826 4.320 -0.000 0.000 0.289 46 A C -0.922 176.587 177.584 -0.127 0.000 1.044 46 A CA -0.797 51.202 52.037 -0.063 0.000 0.761 46 A CB 1.617 20.575 19.000 -0.071 0.000 1.289 46 A HN 0.254 nan 8.150 nan 0.000 0.401 47 Q N 0.896 120.622 119.800 -0.123 0.000 2.416 47 Q HA 0.298 4.638 4.340 -0.000 0.000 0.281 47 Q C -0.174 175.757 176.000 -0.115 0.000 1.067 47 Q CA -0.966 54.756 55.803 -0.134 0.000 0.809 47 Q CB 2.041 30.740 28.738 -0.065 0.000 1.418 47 Q HN 0.807 nan 8.270 nan 0.000 0.411 48 Q N 0.517 120.261 119.800 -0.094 0.000 2.656 48 Q HA -0.272 4.068 4.340 -0.000 0.000 0.210 48 Q C 0.131 176.197 176.000 0.111 0.000 0.913 48 Q CA 1.260 57.093 55.803 0.051 0.000 1.016 48 Q CB -0.432 28.389 28.738 0.138 0.000 1.024 48 Q HN 0.542 nan 8.270 nan 0.000 0.635 49 E N 0.568 120.810 120.200 0.069 0.000 2.340 49 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 49 E C 0.295 176.949 176.600 0.091 0.000 0.996 49 E CA 0.756 57.199 56.400 0.071 0.000 0.869 49 E CB 0.320 30.048 29.700 0.046 0.000 0.835 49 E HN 0.533 nan 8.360 nan 0.000 0.493 50 D N -0.477 120.015 120.400 0.153 0.000 2.340 50 D HA 0.017 4.657 4.640 -0.000 0.000 0.217 50 D C -0.025 176.530 176.300 0.425 0.000 1.081 50 D CA 0.272 54.410 54.000 0.230 0.000 0.842 50 D CB 0.223 41.175 40.800 0.253 0.000 0.934 50 D HN 0.050 nan 8.370 nan 0.000 0.511 51 F N -0.098 119.828 119.950 -0.039 0.000 2.815 51 F HA 0.393 4.920 4.527 0.000 0.000 0.335 51 F C 1.895 177.637 175.800 -0.095 0.000 1.179 51 F CA -0.840 57.153 58.000 -0.011 0.000 1.204 51 F CB 0.608 39.755 39.000 0.245 0.000 1.050 51 F HN -0.023 nan 8.300 nan 0.000 0.510 52 G N 0.514 109.288 108.800 -0.045 0.000 2.402 52 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.216 52 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.216 52 G C 1.616 176.464 174.900 -0.087 0.000 1.162 52 G CA 0.999 46.079 45.100 -0.034 0.000 0.777 52 G HN 0.211 nan 8.290 nan 0.000 0.539 53 I N 0.703 121.124 120.570 -0.248 0.000 2.315 53 I HA 0.014 4.184 4.170 -0.000 0.000 0.248 53 I C 2.278 178.508 176.117 0.188 0.000 1.117 53 I CA 0.443 61.718 61.300 -0.043 0.000 1.404 53 I CB -0.837 37.163 38.000 0.000 0.000 1.071 53 I HN 0.051 nan 8.210 nan 0.000 0.419 54 F N 0.787 120.921 119.950 0.307 0.000 2.171 54 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 54 F C 2.684 178.597 175.800 0.189 0.000 1.090 54 F CA 1.343 59.547 58.000 0.340 0.000 1.293 54 F CB -1.446 37.651 39.000 0.162 0.000 1.013 54 F HN 0.187 nan 8.300 nan 0.000 0.486 55 Q N 0.503 120.420 119.800 0.194 0.000 2.079 55 Q HA -0.093 4.246 4.340 -0.000 0.000 0.200 55 Q C 2.337 178.178 176.000 -0.265 0.000 0.974 55 Q CA 1.474 57.065 55.803 -0.354 0.000 0.840 55 Q CB -0.239 28.382 28.738 -0.194 0.000 0.898 55 Q HN 0.317 nan 8.270 nan 0.000 0.430 56 A N 0.923 123.760 122.820 0.027 0.000 1.902 56 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 56 A C 1.875 179.583 177.584 0.207 0.000 1.181 56 A CA 1.237 53.377 52.037 0.172 0.000 0.623 56 A CB -1.442 17.739 19.000 0.302 0.000 0.818 56 A HN 0.832 nan 8.150 nan 0.000 0.443 57 W N 0.759 122.039 121.300 -0.033 0.000 2.363 57 W HA -0.139 4.521 4.660 -0.000 0.000 0.296 57 W C 2.176 178.442 176.519 -0.423 0.000 1.212 57 W CA 1.703 58.692 57.345 -0.593 0.000 1.260 57 W CB -0.168 28.876 29.460 -0.693 0.000 1.131 57 W HN 0.431 nan 8.180 nan 0.000 0.530 58 A N 0.831 123.452 122.820 -0.333 0.000 1.898 58 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 58 A C 1.856 179.219 177.584 -0.369 0.000 1.181 58 A CA 1.828 53.623 52.037 -0.404 0.000 0.620 58 A CB -0.877 17.682 19.000 -0.735 0.000 0.819 58 A HN 0.441 nan 8.150 nan 0.000 0.442 59 E N -0.275 119.743 120.200 -0.303 0.000 2.107 59 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 59 E C 2.309 178.741 176.600 -0.280 0.000 0.982 59 E CA 0.778 57.046 56.400 -0.221 0.000 0.809 59 E CB -0.277 29.345 29.700 -0.131 0.000 0.756 59 E HN 0.598 nan 8.360 nan 0.000 0.459 60 A N 1.474 124.079 122.820 -0.359 0.000 1.933 60 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 60 A C 2.382 179.589 177.584 -0.628 0.000 1.175 60 A CA 1.991 53.767 52.037 -0.436 0.000 0.628 60 A CB -0.822 17.846 19.000 -0.554 0.000 0.814 60 A HN 0.363 nan 8.150 nan 0.000 0.444 61 T N -3.942 110.107 114.554 -0.841 0.000 3.129 61 T HA 0.402 4.751 4.350 -0.000 0.000 0.251 61 T C 1.156 175.616 174.700 -0.400 0.000 1.117 61 T CA 0.903 62.570 62.100 -0.721 0.000 1.034 61 T CB -0.252 68.073 68.868 -0.906 0.000 0.968 61 T HN 1.742 nan 8.240 nan 0.000 0.526 62 G N 0.619 109.220 108.800 -0.333 0.000 2.298 62 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.287 62 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.287 62 G C 0.658 175.462 174.900 -0.160 0.000 1.075 62 G CA -0.021 44.952 45.100 -0.212 0.000 0.960 62 G HN 0.973 nan 8.290 nan 0.000 0.502 63 A N -0.539 122.186 122.820 -0.158 0.000 1.938 63 A HA 0.516 4.836 4.320 -0.000 0.000 0.207 63 A C 0.982 178.604 177.584 0.063 0.000 1.292 63 A CA 1.184 53.196 52.037 -0.043 0.000 0.700 63 A CB 0.173 19.153 19.000 -0.033 0.000 0.947 63 A HN 1.416 nan 8.150 nan 0.000 0.476 64 Y N 1.885 122.122 120.300 -0.105 0.000 2.751 64 Y HA 0.495 5.045 4.550 -0.000 0.000 0.333 64 Y C -0.610 175.255 175.900 -0.058 0.000 1.122 64 Y CA -1.511 56.572 58.100 -0.029 0.000 1.367 64 Y CB 0.207 38.561 38.460 -0.178 0.000 1.242 64 Y HN -0.045 nan 8.280 nan 0.000 0.505 65 V N 10.104 129.806 119.914 -0.353 0.000 2.356 65 V HA 0.123 4.243 4.120 -0.000 0.000 0.258 65 V C -1.386 174.348 176.094 -0.600 0.000 1.065 65 V CA -1.394 60.670 62.300 -0.394 0.000 0.935 65 V CB 0.763 32.474 31.823 -0.188 0.000 1.061 65 V HN 0.661 nan 8.190 nan 0.000 0.484 66 P HA -0.212 nan 4.420 nan 0.000 0.223 66 P C 1.041 178.202 177.300 -0.232 0.000 1.153 66 P CA 1.600 64.315 63.100 -0.642 0.000 0.853 66 P CB 0.117 31.626 31.700 -0.317 0.000 0.777 67 G N -0.143 108.547 108.800 -0.184 0.000 2.396 67 G HA2 0.155 4.115 3.960 -0.000 0.000 0.292 67 G HA3 0.155 4.115 3.960 -0.000 0.000 0.292 67 G C 0.528 175.407 174.900 -0.035 0.000 1.106 67 G CA -0.271 44.782 45.100 -0.078 0.000 1.055 67 G HN -0.013 nan 8.290 nan 0.000 0.424 68 R N 1.480 121.989 120.500 0.014 0.000 3.989 68 R HA -0.181 4.159 4.340 -0.000 0.000 0.335 68 R C 0.101 176.450 176.300 0.081 0.000 1.223 68 R CA 1.024 57.152 56.100 0.047 0.000 0.962 68 R CB -1.857 28.459 30.300 0.027 0.000 1.393 68 R HN 0.541 nan 8.270 nan 0.000 0.554 69 D N 1.980 122.442 120.400 0.103 0.000 2.713 69 D HA 0.020 4.660 4.640 -0.000 0.000 0.229 69 D C -0.026 176.502 176.300 0.381 0.000 1.136 69 D CA -0.060 54.063 54.000 0.204 0.000 1.010 69 D CB -0.090 40.819 40.800 0.183 0.000 1.084 69 D HN 0.330 nan 8.370 nan 0.000 0.495 70 K N 0.492 121.031 120.400 0.232 0.000 2.427 70 K HA -0.111 4.209 4.320 -0.000 0.000 0.262 70 K C -2.374 174.350 176.600 0.206 0.000 1.094 70 K CA -0.651 55.749 56.287 0.189 0.000 1.184 70 K CB -0.589 31.963 32.500 0.087 0.000 0.796 70 K HN 0.012 nan 8.250 nan 0.000 0.491 71 P HA -0.130 nan 4.420 nan 0.000 0.268 71 P C -0.481 176.568 177.300 -0.418 0.000 1.189 71 P CA 0.532 63.544 63.100 -0.147 0.000 0.771 71 P CB 0.331 31.940 31.700 -0.153 0.000 0.822 72 D N 2.226 121.985 120.400 -1.070 0.000 2.714 72 D HA 0.069 4.709 4.640 -0.000 0.000 0.264 72 D C 1.053 176.566 176.300 -1.311 0.000 1.231 72 D CA -0.199 53.257 54.000 -0.907 0.000 0.802 72 D CB 0.154 40.652 40.800 -0.503 0.000 1.319 72 D HN -0.045 nan 8.370 nan 0.000 0.528 73 L N 1.170 121.830 121.223 -0.939 0.000 1.997 73 L HA -0.114 4.226 4.340 -0.000 0.000 0.216 73 L C -0.556 176.275 176.870 -0.065 0.000 1.074 73 L CA 1.984 56.612 54.840 -0.353 0.000 0.763 73 L CB -2.300 39.677 42.059 -0.137 0.000 0.890 73 L HN 0.297 nan 8.230 nan 0.000 0.434 74 P HA -0.139 nan 4.420 nan 0.000 0.216 74 P C 1.856 179.101 177.300 -0.091 0.000 1.157 74 P CA 1.737 64.805 63.100 -0.053 0.000 0.880 74 P CB -0.088 31.575 31.700 -0.062 0.000 0.791 75 T N -1.962 112.515 114.554 -0.128 0.000 2.777 75 T HA -0.139 4.210 4.350 -0.000 0.000 0.266 75 T C 1.391 176.172 174.700 0.136 0.000 1.040 75 T CA 1.031 63.121 62.100 -0.018 0.000 1.141 75 T CB -0.722 68.145 68.868 -0.000 0.000 0.868 75 T HN 0.088 nan 8.240 nan 0.000 0.444 76 W N 2.063 123.394 121.300 0.052 0.000 2.358 76 W HA 0.066 4.727 4.660 0.000 0.000 0.303 76 W C 2.362 178.894 176.519 0.022 0.000 1.208 76 W CA 0.318 57.732 57.345 0.114 0.000 1.274 76 W CB -1.028 28.543 29.460 0.185 0.000 1.138 76 W HN 0.272 nan 8.180 nan 0.000 0.515 77 K N 0.911 121.271 120.400 -0.066 0.000 2.057 77 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 77 K C 2.292 178.636 176.600 -0.428 0.000 1.050 77 K CA 1.623 57.419 56.287 -0.818 0.000 0.935 77 K CB -0.194 31.570 32.500 -1.226 0.000 0.715 77 K HN -0.020 nan 8.250 nan 0.000 0.439 78 R N 0.578 120.973 120.500 -0.174 0.000 2.073 78 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 78 R C 1.656 177.974 176.300 0.029 0.000 1.134 78 R CA 2.141 58.203 56.100 -0.062 0.000 0.952 78 R CB -0.234 30.053 30.300 -0.021 0.000 0.850 78 R HN 0.199 nan 8.270 nan 0.000 0.433 79 N N -0.088 118.674 118.700 0.103 0.000 2.188 79 N HA -0.140 4.600 4.740 -0.000 0.000 0.184 79 N C 1.269 176.889 175.510 0.184 0.000 1.018 79 N CA 1.140 54.288 53.050 0.162 0.000 0.858 79 N CB -0.367 38.263 38.487 0.238 0.000 0.989 79 N HN 0.176 nan 8.380 nan 0.000 0.426 80 F N 2.138 122.072 119.950 -0.026 0.000 2.113 80 F HA 0.012 4.539 4.527 -0.000 0.000 0.297 80 F C 2.297 178.059 175.800 -0.062 0.000 1.103 80 F CA 1.150 59.077 58.000 -0.122 0.000 1.248 80 F CB -0.597 38.410 39.000 0.011 0.000 0.999 80 F HN -0.048 nan 8.300 nan 0.000 0.475 81 R N -0.114 120.460 120.500 0.124 0.000 2.081 81 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 81 R C 2.253 178.624 176.300 0.118 0.000 1.131 81 R CA 1.781 57.958 56.100 0.129 0.000 0.960 81 R CB -0.411 29.995 30.300 0.176 0.000 0.856 81 R HN 0.248 nan 8.270 nan 0.000 0.436 82 S N 0.537 116.293 115.700 0.095 0.000 2.368 82 S HA -0.110 4.360 4.470 -0.000 0.000 0.225 82 S C 1.996 176.638 174.600 0.070 0.000 1.030 82 S CA 1.126 59.369 58.200 0.071 0.000 0.999 82 S CB -0.198 63.040 63.200 0.063 0.000 0.844 82 S HN 0.577 nan 8.310 nan 0.000 0.459 83 A N 1.493 124.353 122.820 0.068 0.000 1.902 83 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 83 A C 2.099 179.702 177.584 0.032 0.000 1.181 83 A CA 1.099 53.145 52.037 0.015 0.000 0.623 83 A CB -0.706 18.223 19.000 -0.119 0.000 0.818 83 A HN 0.445 nan 8.150 nan 0.000 0.443 84 L N -0.442 120.833 121.223 0.087 0.000 2.141 84 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 84 L C 2.410 179.349 176.870 0.115 0.000 1.094 84 L CA 1.020 55.923 54.840 0.105 0.000 0.763 84 L CB -0.615 41.511 42.059 0.112 0.000 0.908 84 L HN 0.448 nan 8.230 nan 0.000 0.437 85 N N 1.288 120.049 118.700 0.101 0.000 2.104 85 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 85 N C 1.140 176.681 175.510 0.052 0.000 1.024 85 N CA 1.028 54.121 53.050 0.071 0.000 0.853 85 N CB 0.049 38.562 38.487 0.043 0.000 1.008 85 N HN 0.408 nan 8.380 nan 0.000 0.424 86 R N 0.188 120.718 120.500 0.051 0.000 3.863 86 R HA 0.260 4.600 4.340 -0.000 0.000 0.304 86 R C -0.337 175.996 176.300 0.055 0.000 1.485 86 R CA -0.212 55.915 56.100 0.044 0.000 1.355 86 R CB 0.106 30.429 30.300 0.038 0.000 1.457 86 R HN -0.227 nan 8.270 nan 0.000 0.669 87 K N 1.174 121.615 120.400 0.068 0.000 3.084 87 K HA 0.089 4.409 4.320 -0.000 0.000 0.210 87 K C -0.396 176.263 176.600 0.100 0.000 1.137 87 K CA -0.380 55.960 56.287 0.088 0.000 1.010 87 K CB 0.264 32.826 32.500 0.103 0.000 0.806 87 K HN 0.202 nan 8.250 nan 0.000 0.460 88 E N 0.806 121.051 120.200 0.075 0.000 3.580 88 E HA -0.200 4.150 4.350 -0.000 0.000 0.260 88 E C 0.532 177.192 176.600 0.099 0.000 0.828 88 E CA 1.780 58.222 56.400 0.070 0.000 0.984 88 E CB -0.531 29.202 29.700 0.055 0.000 0.826 88 E HN 0.707 nan 8.360 nan 0.000 0.555 89 G N 2.683 111.552 108.800 0.115 0.000 2.559 89 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.202 89 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.202 89 G C -0.577 174.469 174.900 0.244 0.000 0.992 89 G CA -0.065 45.139 45.100 0.174 0.000 0.764 89 G HN 0.463 nan 8.290 nan 0.000 0.525 90 L N 1.114 122.418 121.223 0.135 0.000 2.445 90 L HA 0.996 5.336 4.340 -0.000 0.000 0.262 90 L C -0.571 176.298 176.870 -0.003 0.000 0.974 90 L CA -0.879 53.965 54.840 0.006 0.000 0.822 90 L CB 1.719 43.764 42.059 -0.024 0.000 1.339 90 L HN 0.544 nan 8.230 nan 0.000 0.409 91 R N 3.010 123.465 120.500 -0.075 0.000 2.692 91 R HA 0.692 5.032 4.340 -0.000 0.000 0.269 91 R C -1.702 174.405 176.300 -0.321 0.000 1.030 91 R CA -1.020 55.002 56.100 -0.130 0.000 0.882 91 R CB 0.882 31.115 30.300 -0.113 0.000 1.250 91 R HN 0.428 nan 8.270 nan 0.000 0.465 92 L N 0.795 121.719 121.223 -0.498 0.000 2.476 92 L HA 0.408 4.748 4.340 -0.000 0.000 0.264 92 L C 0.974 177.590 176.870 -0.423 0.000 1.224 92 L CA 1.242 55.648 54.840 -0.723 0.000 0.821 92 L CB 1.155 42.800 42.059 -0.689 0.000 1.101 92 L HN 1.071 nan 8.230 nan 0.000 0.488 93 A N 0.466 123.053 122.820 -0.388 0.000 2.591 93 A HA 0.381 4.701 4.320 -0.000 0.000 0.204 93 A C 0.143 177.595 177.584 -0.221 0.000 1.410 93 A CA -0.046 51.844 52.037 -0.246 0.000 1.065 93 A CB 0.295 19.178 19.000 -0.195 0.000 1.362 93 A HN 0.624 nan 8.150 nan 0.000 0.566 94 E N -0.133 119.897 120.200 -0.283 0.000 2.451 94 E HA 0.202 4.552 4.350 -0.000 0.000 0.295 94 E C -2.394 174.009 176.600 -0.329 0.000 0.966 94 E CA -0.441 55.809 56.400 -0.251 0.000 0.808 94 E CB 1.644 31.229 29.700 -0.191 0.000 1.242 94 E HN 0.102 nan 8.360 nan 0.000 0.412 95 D N 2.907 123.129 120.400 -0.297 0.000 2.460 95 D HA 0.174 4.813 4.640 -0.000 0.000 0.268 95 D C 0.188 176.330 176.300 -0.264 0.000 1.153 95 D CA -0.263 53.540 54.000 -0.328 0.000 0.929 95 D CB 0.407 41.024 40.800 -0.305 0.000 1.015 95 D HN 0.257 nan 8.370 nan 0.000 0.502 96 R N 1.137 121.437 120.500 -0.333 0.000 2.319 96 R HA -0.005 4.334 4.340 -0.000 0.000 0.204 96 R C 1.715 177.949 176.300 -0.111 0.000 0.954 96 R CA -0.040 55.906 56.100 -0.256 0.000 1.066 96 R CB -0.074 29.957 30.300 -0.447 0.000 0.991 96 R HN 0.281 nan 8.270 nan 0.000 0.486 97 S N 2.240 117.878 115.700 -0.104 0.000 2.399 97 S HA -0.182 4.288 4.470 -0.000 0.000 0.235 97 S C 1.570 176.242 174.600 0.121 0.000 1.063 97 S CA 1.688 59.919 58.200 0.053 0.000 1.070 97 S CB 0.081 63.268 63.200 -0.023 0.000 0.904 97 S HN 0.386 nan 8.310 nan 0.000 0.456 98 K N 0.790 121.227 120.400 0.062 0.000 2.410 98 K HA 0.177 4.497 4.320 -0.000 0.000 0.200 98 K C -0.221 176.410 176.600 0.052 0.000 1.023 98 K CA -0.127 56.204 56.287 0.074 0.000 1.149 98 K CB -0.357 32.170 32.500 0.046 0.000 0.859 98 K HN 0.247 nan 8.250 nan 0.000 0.514 99 D N 3.262 123.699 120.400 0.061 0.000 2.412 99 D HA 0.054 4.694 4.640 -0.000 0.000 0.257 99 D C -1.564 174.762 176.300 0.044 0.000 1.217 99 D CA -1.831 52.205 54.000 0.060 0.000 0.897 99 D CB 1.512 42.374 40.800 0.103 0.000 1.132 99 D HN -0.086 nan 8.370 nan 0.000 0.493 100 P HA -0.187 nan 4.420 nan 0.000 0.216 100 P C 0.995 178.191 177.300 -0.173 0.000 1.167 100 P CA 1.411 64.409 63.100 -0.169 0.000 0.914 100 P CB 0.123 31.647 31.700 -0.294 0.000 0.793 101 H N -2.718 116.394 119.070 0.070 0.000 2.551 101 H HA 0.130 4.686 4.556 -0.000 0.000 0.266 101 H C 0.063 175.440 175.328 0.082 0.000 0.964 101 H CA 0.910 56.998 56.048 0.067 0.000 1.180 101 H CB 0.102 29.896 29.762 0.052 0.000 1.408 101 H HN 0.173 nan 8.280 nan 0.000 0.563 102 D N -0.273 120.257 120.400 0.217 0.000 2.584 102 D HA 0.162 4.802 4.640 -0.000 0.000 0.238 102 D C -2.972 173.524 176.300 0.326 0.000 1.302 102 D CA -1.652 52.471 54.000 0.205 0.000 0.884 102 D CB 1.010 41.880 40.800 0.117 0.000 1.456 102 D HN -0.181 nan 8.370 nan 0.000 0.528 103 P HA 0.162 nan 4.420 nan 0.000 0.265 103 P C -0.732 176.832 177.300 0.440 0.000 1.222 103 P CA 0.617 63.902 63.100 0.309 0.000 0.767 103 P CB 0.216 32.084 31.700 0.279 0.000 0.801 104 H N 1.164 120.350 119.070 0.193 0.000 2.967 104 H HA 0.507 5.063 4.556 -0.000 0.000 0.318 104 H C -1.394 174.014 175.328 0.133 0.000 1.375 104 H CA -0.993 55.201 56.048 0.242 0.000 1.132 104 H CB 1.049 30.928 29.762 0.194 0.000 1.848 104 H HN 0.129 nan 8.280 nan 0.000 0.524 105 K N 1.025 121.476 120.400 0.084 0.000 2.318 105 K HA 0.614 4.934 4.320 -0.000 0.000 0.249 105 K C -0.644 175.953 176.600 -0.006 0.000 0.942 105 K CA -0.784 55.382 56.287 -0.202 0.000 0.808 105 K CB 2.522 34.744 32.500 -0.463 0.000 1.189 105 K HN 0.401 nan 8.250 nan 0.000 0.428 106 I N 3.197 123.667 120.570 -0.167 0.000 2.382 106 I HA 0.270 4.440 4.170 -0.000 0.000 0.286 106 I C -1.102 174.848 176.117 -0.279 0.000 1.002 106 I CA -0.820 60.435 61.300 -0.074 0.000 1.135 106 I CB 0.751 38.724 38.000 -0.045 0.000 1.288 106 I HN 0.439 nan 8.210 nan 0.000 0.448 107 Y N 4.658 124.648 120.300 -0.516 0.000 2.361 107 Y HA 0.477 5.027 4.550 -0.000 0.000 0.332 107 Y C 0.268 175.664 175.900 -0.841 0.000 1.101 107 Y CA -0.576 57.088 58.100 -0.728 0.000 1.137 107 Y CB 1.376 39.244 38.460 -0.987 0.000 1.207 107 Y HN 0.475 nan 8.280 nan 0.000 0.463 108 E N 2.097 122.042 120.200 -0.424 0.000 2.288 108 E HA 0.440 4.790 4.350 -0.000 0.000 0.268 108 E C -1.808 174.649 176.600 -0.237 0.000 0.885 108 E CA -0.777 55.449 56.400 -0.289 0.000 0.767 108 E CB 1.197 30.817 29.700 -0.133 0.000 1.220 108 E HN 0.437 nan 8.360 nan 0.000 0.427 109 F N 1.857 121.828 119.950 0.034 0.000 2.410 109 F HA 0.309 4.836 4.527 -0.000 0.000 0.348 109 F C 0.932 176.764 175.800 0.053 0.000 1.106 109 F CA -0.252 57.797 58.000 0.083 0.000 1.163 109 F CB 1.333 40.422 39.000 0.149 0.000 1.129 109 F HN 0.450 nan 8.300 nan 0.000 0.516 110 V N 3.528 123.580 119.914 0.231 0.000 2.180 110 V HA 0.169 4.289 4.120 -0.000 0.000 0.238 110 V C 0.782 176.955 176.094 0.132 0.000 1.337 110 V CA 0.374 62.753 62.300 0.132 0.000 1.338 110 V CB -1.964 29.915 31.823 0.093 0.000 1.431 110 V HN 0.910 nan 8.190 nan 0.000 0.498 111 N N 0.000 118.778 118.700 0.131 0.000 1.763 111 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 111 N CA 0.000 53.106 53.050 0.093 0.000 0.885 111 N CB 0.000 38.535 38.487 0.080 0.000 1.341 111 N HN 0.000 nan 8.380 nan 0.000 0.667