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 2g9w_1_A DATA FIRST_RESID 3 DATA SEQUENCE KLTRLGDLER AVXDHLWSRT EPQTVRQVHE ALSARRDLAY TTVXAVLQRL DATA SEQUENCE AKKNLVLQIR XXXAHRYAPV HGRDELVAGL XVDALAQAED SGSRQAALVH DATA SEQUENCE FVERVGADEA DALRRALAEL EA 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.609 176.600 0.015 0.000 0.988 3 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 3 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 4 L N 1.097 122.339 121.223 0.031 0.000 2.127 4 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 4 L C 2.985 179.910 176.870 0.092 0.000 1.089 4 L CA 2.406 57.309 54.840 0.105 0.000 0.757 4 L CB -0.266 41.898 42.059 0.176 0.000 0.899 4 L HN 0.990 nan 8.230 nan 0.000 0.434 5 T N -3.225 111.358 114.554 0.048 0.000 3.007 5 T HA -0.103 4.247 4.350 -0.000 0.000 0.270 5 T C 1.661 176.379 174.700 0.030 0.000 1.107 5 T CA 0.541 62.663 62.100 0.037 0.000 1.118 5 T CB -0.124 68.751 68.868 0.012 0.000 0.889 5 T HN 0.232 nan 8.240 nan 0.000 0.506 6 R N 0.667 121.182 120.500 0.024 0.000 2.468 6 R HA 0.409 4.749 4.340 -0.000 0.000 0.280 6 R C 0.187 176.497 176.300 0.016 0.000 0.963 6 R CA -0.201 55.908 56.100 0.015 0.000 1.083 6 R CB -0.197 30.107 30.300 0.007 0.000 1.200 6 R HN 0.440 nan 8.270 nan 0.000 0.541 7 L N 0.630 121.868 121.223 0.025 0.000 2.461 7 L HA 0.130 4.469 4.340 -0.000 0.000 0.272 7 L C 1.363 178.236 176.870 0.006 0.000 1.197 7 L CA -0.032 54.816 54.840 0.013 0.000 0.836 7 L CB 0.264 42.332 42.059 0.015 0.000 1.105 7 L HN 0.101 nan 8.230 nan 0.000 0.477 8 G N 0.643 109.439 108.800 -0.006 0.000 2.667 8 G HA2 0.015 3.975 3.960 -0.000 0.000 0.250 8 G HA3 0.015 3.975 3.960 -0.000 0.000 0.250 8 G C 0.341 175.235 174.900 -0.010 0.000 1.212 8 G CA -0.409 44.686 45.100 -0.008 0.000 0.874 8 G HN 0.746 nan 8.290 nan 0.000 0.561 9 D N -0.616 119.779 120.400 -0.008 0.000 2.178 9 D HA -0.110 4.530 4.640 -0.000 0.000 0.202 9 D C 2.352 178.641 176.300 -0.019 0.000 0.974 9 D CA 0.395 54.390 54.000 -0.007 0.000 0.841 9 D CB 0.068 40.866 40.800 -0.004 0.000 0.953 9 D HN 0.148 nan 8.370 nan 0.000 0.478 10 L N 1.133 122.339 121.223 -0.028 0.000 2.095 10 L HA -0.010 4.330 4.340 -0.000 0.000 0.204 10 L C 1.912 178.745 176.870 -0.061 0.000 1.080 10 L CA 1.512 56.327 54.840 -0.041 0.000 0.759 10 L CB -0.680 41.355 42.059 -0.041 0.000 0.914 10 L HN -0.041 nan 8.230 nan 0.000 0.439 11 E N -0.795 119.368 120.200 -0.062 0.000 2.097 11 E HA -0.322 4.028 4.350 -0.000 0.000 0.196 11 E C 2.242 178.779 176.600 -0.104 0.000 1.000 11 E CA 1.489 57.839 56.400 -0.083 0.000 0.804 11 E CB -0.088 29.576 29.700 -0.060 0.000 0.740 11 E HN 0.212 nan 8.360 nan 0.000 0.454 12 R N 1.020 121.481 120.500 -0.065 0.000 2.066 12 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 12 R C 2.022 178.279 176.300 -0.072 0.000 1.131 12 R CA 1.701 57.767 56.100 -0.056 0.000 0.955 12 R CB -0.799 29.510 30.300 0.015 0.000 0.851 12 R HN 0.139 nan 8.270 nan 0.000 0.432 13 A N 0.505 123.298 122.820 -0.046 0.000 1.917 13 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 13 A C 1.204 178.754 177.584 -0.057 0.000 1.182 13 A CA 1.485 53.502 52.037 -0.034 0.000 0.633 13 A CB -0.797 18.185 19.000 -0.030 0.000 0.819 13 A HN 0.155 nan 8.150 nan 0.000 0.448 17 H N 1.949 120.978 119.070 -0.068 0.000 2.333 17 H HA 0.182 4.738 4.556 -0.000 0.000 0.302 17 H C 2.156 177.477 175.328 -0.012 0.000 1.075 17 H CA 1.585 57.618 56.048 -0.024 0.000 1.348 17 H CB -0.293 29.443 29.762 -0.044 0.000 1.393 17 H HN 0.005 nan 8.280 nan 0.000 0.509 18 L N -0.976 120.126 121.223 -0.202 0.000 2.042 18 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 18 L C 2.193 179.014 176.870 -0.081 0.000 1.076 18 L CA 0.982 55.694 54.840 -0.214 0.000 0.749 18 L CB -0.533 41.403 42.059 -0.206 0.000 0.893 18 L HN 0.423 nan 8.230 nan 0.000 0.432 19 W N 0.319 121.584 121.300 -0.058 0.000 2.421 19 W HA -0.123 4.537 4.660 -0.000 0.000 0.270 19 W C 2.870 179.352 176.519 -0.061 0.000 1.233 19 W CA 1.345 58.667 57.345 -0.040 0.000 1.226 19 W CB -1.100 28.355 29.460 -0.009 0.000 1.121 19 W HN 0.344 nan 8.180 nan 0.000 0.579 20 S N -0.321 115.441 115.700 0.103 0.000 2.527 20 S HA 0.109 4.579 4.470 -0.000 0.000 0.222 20 S C 0.776 175.357 174.600 -0.032 0.000 0.985 20 S CA 0.290 58.509 58.200 0.033 0.000 0.921 20 S CB 0.040 63.251 63.200 0.019 0.000 0.772 20 S HN -0.129 nan 8.310 nan 0.000 0.529 21 R N 0.966 121.416 120.500 -0.083 0.000 2.534 21 R HA 0.446 4.786 4.340 -0.000 0.000 0.301 21 R C 0.520 176.805 176.300 -0.025 0.000 0.961 21 R CA -0.191 55.857 56.100 -0.086 0.000 0.871 21 R CB 1.108 31.287 30.300 -0.202 0.000 1.170 21 R HN 0.165 nan 8.270 nan 0.000 0.446 22 T N 0.754 115.305 114.554 -0.004 0.000 2.777 22 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 22 T C 0.400 175.107 174.700 0.011 0.000 1.040 22 T CA 1.142 63.248 62.100 0.011 0.000 1.141 22 T CB 0.135 69.010 68.868 0.012 0.000 0.868 22 T HN 0.433 nan 8.240 nan 0.000 0.444 23 E N 1.699 121.904 120.200 0.009 0.000 2.313 23 E HA 0.248 4.598 4.350 -0.000 0.000 0.272 23 E C -2.569 174.042 176.600 0.019 0.000 1.038 23 E CA -2.362 54.047 56.400 0.015 0.000 0.863 23 E CB 0.704 30.417 29.700 0.021 0.000 1.060 23 E HN 0.114 nan 8.360 nan 0.000 0.402 24 P HA -0.064 nan 4.420 nan 0.000 0.267 24 P C -0.939 176.401 177.300 0.066 0.000 1.200 24 P CA 0.298 63.420 63.100 0.037 0.000 0.772 24 P CB 0.511 32.219 31.700 0.014 0.000 0.855 25 Q N 0.809 120.677 119.800 0.113 0.000 2.309 25 Q HA 0.332 4.672 4.340 -0.000 0.000 0.264 25 Q C 0.207 176.331 176.000 0.208 0.000 1.008 25 Q CA -0.450 55.449 55.803 0.161 0.000 0.853 25 Q CB 1.622 30.487 28.738 0.212 0.000 1.314 25 Q HN 0.495 nan 8.270 nan 0.000 0.448 26 T N -2.628 112.038 114.554 0.187 0.000 2.813 26 T HA 0.197 4.547 4.350 -0.000 0.000 0.297 26 T C 1.523 176.347 174.700 0.207 0.000 1.036 26 T CA -0.645 61.581 62.100 0.210 0.000 1.044 26 T CB 0.513 69.485 68.868 0.173 0.000 0.993 26 T HN 0.264 nan 8.240 nan 0.000 0.535 27 V N 1.225 121.263 119.914 0.206 0.000 2.332 27 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 27 V C 3.000 179.148 176.094 0.090 0.000 1.055 27 V CA 2.272 64.597 62.300 0.041 0.000 1.038 27 V CB -1.064 30.704 31.823 -0.091 0.000 0.651 27 V HN 0.927 nan 8.190 nan 0.000 0.450 28 R N -0.349 120.312 120.500 0.267 0.000 2.091 28 R HA -0.223 4.117 4.340 -0.000 0.000 0.238 28 R C 2.445 178.855 176.300 0.183 0.000 1.136 28 R CA 1.959 58.253 56.100 0.322 0.000 0.959 28 R CB -0.218 30.233 30.300 0.253 0.000 0.856 28 R HN 0.607 nan 8.270 nan 0.000 0.437 29 Q N -0.502 119.378 119.800 0.134 0.000 2.084 29 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 29 Q C 2.156 178.111 176.000 -0.076 0.000 0.978 29 Q CA 1.792 57.645 55.803 0.083 0.000 0.844 29 Q CB 0.061 28.899 28.738 0.168 0.000 0.898 29 Q HN 0.219 nan 8.270 nan 0.000 0.426 30 V N 0.421 120.308 119.914 -0.046 0.000 2.295 30 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 30 V C 2.265 178.260 176.094 -0.165 0.000 1.049 30 V CA 2.116 64.304 62.300 -0.186 0.000 1.024 30 V CB -0.833 30.955 31.823 -0.058 0.000 0.648 30 V HN 0.528 nan 8.190 nan 0.000 0.447 31 H N 0.035 119.026 119.070 -0.132 0.000 2.321 31 H HA -0.156 4.400 4.556 0.000 0.000 0.300 31 H C 2.419 177.707 175.328 -0.067 0.000 1.087 31 H CA 1.760 57.760 56.048 -0.081 0.000 1.319 31 H CB 0.281 30.052 29.762 0.014 0.000 1.379 31 H HN 0.409 nan 8.280 nan 0.000 0.501 32 E N 0.651 120.794 120.200 -0.096 0.000 2.051 32 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 32 E C 2.391 178.877 176.600 -0.191 0.000 0.991 32 E CA 0.907 57.219 56.400 -0.146 0.000 0.799 32 E CB -0.484 29.191 29.700 -0.042 0.000 0.748 32 E HN 0.555 nan 8.360 nan 0.000 0.449 33 A N 1.306 123.969 122.820 -0.261 0.000 1.902 33 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 33 A C 2.348 179.811 177.584 -0.201 0.000 1.181 33 A CA 1.113 52.978 52.037 -0.287 0.000 0.623 33 A CB -0.692 17.888 19.000 -0.700 0.000 0.818 33 A HN 0.190 nan 8.150 nan 0.000 0.443 34 L N 0.642 121.737 121.223 -0.213 0.000 2.376 34 L HA -0.101 4.239 4.340 -0.000 0.000 0.219 34 L C 2.690 179.472 176.870 -0.146 0.000 1.133 34 L CA 1.159 55.911 54.840 -0.146 0.000 0.816 34 L CB -0.340 41.646 42.059 -0.122 0.000 0.933 34 L HN 0.627 nan 8.230 nan 0.000 0.449 35 S N -0.284 115.294 115.700 -0.203 0.000 2.481 35 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 35 S C 2.122 176.655 174.600 -0.112 0.000 0.996 35 S CA 0.564 58.646 58.200 -0.196 0.000 0.942 35 S CB -0.038 62.998 63.200 -0.274 0.000 0.768 35 S HN 0.323 nan 8.310 nan 0.000 0.520 36 A N 2.361 125.128 122.820 -0.089 0.000 1.908 36 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 36 A C 2.375 179.934 177.584 -0.042 0.000 1.181 36 A CA 1.363 53.368 52.037 -0.053 0.000 0.627 36 A CB -0.388 18.590 19.000 -0.037 0.000 0.818 36 A HN 0.597 nan 8.150 nan 0.000 0.445 37 R N -1.897 118.577 120.500 -0.044 0.000 2.404 37 R HA 0.268 4.608 4.340 -0.000 0.000 0.237 37 R C -0.139 176.143 176.300 -0.030 0.000 0.907 37 R CA 0.017 56.100 56.100 -0.029 0.000 1.063 37 R CB 0.552 30.840 30.300 -0.020 0.000 1.134 37 R HN 0.365 nan 8.270 nan 0.000 0.529 38 R N 0.030 120.504 120.500 -0.043 0.000 2.774 38 R HA 0.256 4.596 4.340 -0.000 0.000 0.272 38 R C -1.635 174.641 176.300 -0.041 0.000 1.000 38 R CA -0.923 55.156 56.100 -0.035 0.000 0.906 38 R CB 1.619 31.901 30.300 -0.030 0.000 1.227 38 R HN -0.119 nan 8.270 nan 0.000 0.468 39 D N 2.646 123.035 120.400 -0.018 0.000 2.473 39 D HA 0.326 4.966 4.640 -0.000 0.000 0.226 39 D C -0.515 175.803 176.300 0.030 0.000 1.089 39 D CA -0.095 53.904 54.000 -0.002 0.000 0.883 39 D CB 0.913 41.716 40.800 0.005 0.000 1.029 39 D HN 0.198 nan 8.370 nan 0.000 0.517 40 L N 0.748 122.012 121.223 0.069 0.000 2.333 40 L HA 0.715 5.055 4.340 -0.000 0.000 0.269 40 L C 0.532 177.534 176.870 0.220 0.000 1.010 40 L CA -1.382 53.525 54.840 0.111 0.000 0.818 40 L CB 1.742 43.861 42.059 0.101 0.000 1.306 40 L HN 0.229 nan 8.230 nan 0.000 0.430 41 A N 0.487 123.377 122.820 0.115 0.000 2.407 41 A HA 0.096 4.416 4.320 -0.000 0.000 0.248 41 A C 0.459 178.015 177.584 -0.046 0.000 1.082 41 A CA 0.036 52.117 52.037 0.073 0.000 0.785 41 A CB 0.028 19.046 19.000 0.031 0.000 1.020 41 A HN 0.776 nan 8.150 nan 0.000 0.489 42 Y N 2.214 122.295 120.300 -0.364 0.000 2.114 42 Y HA -0.298 4.252 4.550 -0.000 0.000 0.282 42 Y C 2.723 178.468 175.900 -0.258 0.000 1.165 42 Y CA 3.275 61.026 58.100 -0.581 0.000 1.148 42 Y CB -0.525 37.654 38.460 -0.468 0.000 0.972 42 Y HN 0.784 nan 8.280 nan 0.000 0.504 43 T N -3.739 110.782 114.554 -0.056 0.000 2.803 43 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 43 T C 1.772 176.397 174.700 -0.126 0.000 1.052 43 T CA 1.805 63.856 62.100 -0.082 0.000 1.136 43 T CB -1.062 67.808 68.868 0.002 0.000 0.864 43 T HN 0.368 nan 8.240 nan 0.000 0.467 44 T N 1.825 116.318 114.554 -0.101 0.000 2.777 44 T HA 0.062 4.412 4.350 -0.000 0.000 0.266 44 T C 1.243 175.868 174.700 -0.124 0.000 1.040 44 T CA 0.627 62.678 62.100 -0.082 0.000 1.141 44 T CB -0.464 68.382 68.868 -0.035 0.000 0.868 44 T HN 0.287 nan 8.240 nan 0.000 0.444 48 V N 1.465 121.297 119.914 -0.136 0.000 2.407 48 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 48 V C 2.503 178.488 176.094 -0.182 0.000 1.055 48 V CA 2.240 64.460 62.300 -0.133 0.000 1.049 48 V CB -0.819 30.930 31.823 -0.124 0.000 0.662 48 V HN 0.552 nan 8.190 nan 0.000 0.455 49 L N -0.545 120.508 121.223 -0.284 0.000 2.042 49 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 49 L C 2.705 179.398 176.870 -0.295 0.000 1.076 49 L CA 1.807 56.370 54.840 -0.462 0.000 0.749 49 L CB -0.609 40.884 42.059 -0.944 0.000 0.893 49 L HN 0.366 nan 8.230 nan 0.000 0.432 50 Q N -0.680 119.021 119.800 -0.165 0.000 2.061 50 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 50 Q C 2.392 178.381 176.000 -0.017 0.000 0.984 50 Q CA 1.267 57.056 55.803 -0.023 0.000 0.846 50 Q CB -0.101 28.636 28.738 -0.001 0.000 0.902 50 Q HN 0.349 nan 8.270 nan 0.000 0.421 51 R N 0.567 121.040 120.500 -0.045 0.000 2.096 51 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 51 R C 2.238 178.522 176.300 -0.027 0.000 1.127 51 R CA 0.980 57.062 56.100 -0.031 0.000 0.968 51 R CB -0.866 29.411 30.300 -0.039 0.000 0.861 51 R HN 0.327 nan 8.270 nan 0.000 0.440 52 L N 0.313 121.505 121.223 -0.053 0.000 2.083 52 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 52 L C 2.547 179.420 176.870 0.005 0.000 1.083 52 L CA 1.307 56.123 54.840 -0.039 0.000 0.752 52 L CB -0.596 41.412 42.059 -0.085 0.000 0.899 52 L HN 0.148 nan 8.230 nan 0.000 0.433 53 A N 0.229 123.064 122.820 0.026 0.000 1.902 53 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 53 A C 2.283 179.897 177.584 0.049 0.000 1.181 53 A CA 1.633 53.715 52.037 0.074 0.000 0.623 53 A CB -0.301 18.788 19.000 0.148 0.000 0.818 53 A HN 0.320 nan 8.150 nan 0.000 0.443 54 K N -0.050 120.370 120.400 0.034 0.000 2.148 54 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 54 K C 1.600 178.216 176.600 0.027 0.000 1.050 54 K CA 1.372 57.675 56.287 0.027 0.000 0.942 54 K CB -0.101 32.410 32.500 0.018 0.000 0.724 54 K HN 0.384 nan 8.250 nan 0.000 0.446 55 K N 0.711 121.127 120.400 0.026 0.000 2.555 55 K HA 0.023 4.343 4.320 -0.000 0.000 0.193 55 K C -0.014 176.620 176.600 0.057 0.000 1.032 55 K CA 0.108 56.415 56.287 0.033 0.000 1.004 55 K CB -0.027 32.487 32.500 0.024 0.000 0.804 55 K HN 0.158 nan 8.250 nan 0.000 0.496 56 N N 0.509 119.244 118.700 0.058 0.000 2.747 56 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 56 N C 0.210 175.787 175.510 0.112 0.000 1.107 56 N CA 0.623 53.717 53.050 0.074 0.000 0.707 56 N CB -1.101 37.435 38.487 0.082 0.000 1.054 56 N HN 0.273 nan 8.380 nan 0.000 0.555 57 L N -0.743 120.540 121.223 0.099 0.000 2.513 57 L HA 0.166 4.505 4.340 -0.000 0.000 0.222 57 L C 1.040 177.953 176.870 0.072 0.000 1.096 57 L CA 0.390 55.307 54.840 0.130 0.000 0.857 57 L CB 0.371 42.482 42.059 0.087 0.000 1.026 57 L HN 0.128 nan 8.230 nan 0.000 0.469 58 V N -2.515 117.433 119.914 0.057 0.000 3.130 58 V HA 0.647 4.767 4.120 -0.000 0.000 0.310 58 V C -1.249 174.902 176.094 0.094 0.000 1.158 58 V CA -1.050 61.297 62.300 0.078 0.000 1.029 58 V CB 2.724 34.614 31.823 0.112 0.000 1.057 58 V HN -0.067 nan 8.190 nan 0.000 0.436 59 L N 1.851 123.121 121.223 0.079 0.000 2.385 59 L HA 0.581 4.921 4.340 -0.000 0.000 0.273 59 L C -0.224 176.595 176.870 -0.086 0.000 0.990 59 L CA -0.194 54.651 54.840 0.007 0.000 0.821 59 L CB 1.846 43.886 42.059 -0.032 0.000 1.279 59 L HN 1.006 nan 8.230 nan 0.000 0.412 60 Q N 3.936 123.609 119.800 -0.213 0.000 2.288 60 Q HA 0.474 4.814 4.340 -0.000 0.000 0.258 60 Q C -1.247 174.519 176.000 -0.390 0.000 0.957 60 Q CA -0.172 55.290 55.803 -0.568 0.000 0.919 60 Q CB 0.874 29.255 28.738 -0.595 0.000 1.185 60 Q HN 0.712 nan 8.270 nan 0.000 0.408 61 I N 4.326 124.658 120.570 -0.398 0.000 2.404 61 I HA 0.413 4.583 4.170 -0.000 0.000 0.293 61 I C -0.017 175.933 176.117 -0.277 0.000 0.992 61 I CA -0.470 60.677 61.300 -0.255 0.000 1.149 61 I CB 1.466 39.373 38.000 -0.155 0.000 1.315 61 I HN 0.583 nan 8.210 nan 0.000 0.446 67 H N 1.827 120.895 119.070 -0.003 0.000 2.504 67 H HA 0.584 5.140 4.556 -0.000 0.000 0.322 67 H C -0.014 175.278 175.328 -0.061 0.000 1.055 67 H CA -0.391 55.623 56.048 -0.058 0.000 1.231 67 H CB 1.180 30.921 29.762 -0.034 0.000 1.417 67 H HN 0.692 nan 8.280 nan 0.000 0.472 68 R N 2.610 123.045 120.500 -0.107 0.000 2.888 68 R HA 0.393 4.733 4.340 -0.000 0.000 0.264 68 R C -1.548 174.576 176.300 -0.293 0.000 1.045 68 R CA -0.926 55.140 56.100 -0.057 0.000 0.962 68 R CB 1.904 32.208 30.300 0.007 0.000 1.210 68 R HN 0.455 nan 8.270 nan 0.000 0.479 69 Y N -0.278 120.026 120.300 0.006 0.000 2.391 69 Y HA 0.634 5.185 4.550 0.000 0.000 0.341 69 Y C -0.387 175.502 175.900 -0.018 0.000 0.965 69 Y CA -0.767 57.324 58.100 -0.015 0.000 1.067 69 Y CB 2.554 41.004 38.460 -0.016 0.000 1.199 69 Y HN 0.698 nan 8.280 nan 0.000 0.450 70 A N 4.698 127.577 122.820 0.097 0.000 2.355 70 A HA 0.775 5.095 4.320 -0.000 0.000 0.317 70 A C -2.984 174.631 177.584 0.051 0.000 1.094 70 A CA -2.115 49.953 52.037 0.052 0.000 0.764 70 A CB 1.125 20.134 19.000 0.015 0.000 1.230 70 A HN 0.391 nan 8.150 nan 0.000 0.448 71 P HA 0.154 nan 4.420 nan 0.000 0.271 71 P C 0.779 178.116 177.300 0.063 0.000 1.220 71 P CA 0.035 63.167 63.100 0.055 0.000 0.768 71 P CB 1.115 32.868 31.700 0.088 0.000 0.848 72 V N 2.831 122.756 119.914 0.017 0.000 2.548 72 V HA -0.086 4.034 4.120 -0.000 0.000 0.249 72 V C 1.010 176.922 176.094 -0.303 0.000 1.055 72 V CA 1.569 63.785 62.300 -0.140 0.000 1.065 72 V CB -0.967 30.741 31.823 -0.192 0.000 0.681 72 V HN 0.614 nan 8.190 nan 0.000 0.462 73 H N -0.693 118.477 119.070 0.168 0.000 2.538 73 H HA 0.526 5.082 4.556 0.000 0.000 0.353 73 H C 0.318 175.833 175.328 0.311 0.000 1.109 73 H CA -0.002 56.155 56.048 0.180 0.000 1.192 73 H CB 1.733 31.594 29.762 0.165 0.000 1.555 73 H HN 0.276 nan 8.280 nan 0.000 0.518 74 G N 0.690 109.634 108.800 0.240 0.000 2.562 74 G HA2 0.070 4.030 3.960 -0.000 0.000 0.275 74 G HA3 0.070 4.030 3.960 -0.000 0.000 0.275 74 G C 0.988 175.624 174.900 -0.441 0.000 1.196 74 G CA -0.533 44.584 45.100 0.027 0.000 0.908 74 G HN 0.642 nan 8.290 nan 0.000 0.524 75 R N -0.227 119.578 120.500 -1.157 0.000 2.193 75 R HA -0.120 4.220 4.340 -0.000 0.000 0.229 75 R C 2.087 178.023 176.300 -0.606 0.000 1.110 75 R CA 1.743 56.995 56.100 -1.414 0.000 0.988 75 R CB -0.133 29.412 30.300 -1.259 0.000 0.871 75 R HN 0.793 nan 8.270 nan 0.000 0.458 76 D N 0.042 120.232 120.400 -0.350 0.000 2.178 76 D HA -0.218 4.422 4.640 -0.000 0.000 0.201 76 D C 0.963 177.176 176.300 -0.145 0.000 0.980 76 D CA 1.190 55.076 54.000 -0.191 0.000 0.842 76 D CB -0.313 40.419 40.800 -0.114 0.000 0.948 76 D HN 0.421 nan 8.370 nan 0.000 0.472 77 E N -0.040 120.085 120.200 -0.125 0.000 2.204 77 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 77 E C 2.200 178.747 176.600 -0.089 0.000 0.989 77 E CA 0.120 56.478 56.400 -0.070 0.000 0.824 77 E CB -0.070 29.634 29.700 0.006 0.000 0.756 77 E HN 0.204 nan 8.360 nan 0.000 0.477 78 L N 0.796 121.926 121.223 -0.154 0.000 2.017 78 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 78 L C 2.220 179.031 176.870 -0.099 0.000 1.073 78 L CA 1.442 56.215 54.840 -0.113 0.000 0.745 78 L CB -0.402 41.530 42.059 -0.211 0.000 0.894 78 L HN -0.091 nan 8.230 nan 0.000 0.432 79 V N 0.382 120.216 119.914 -0.134 0.000 2.287 79 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 79 V C 2.852 178.905 176.094 -0.068 0.000 1.053 79 V CA 1.755 64.001 62.300 -0.090 0.000 1.027 79 V CB -1.578 30.191 31.823 -0.090 0.000 0.646 79 V HN 0.633 nan 8.190 nan 0.000 0.447 80 A N 0.540 123.318 122.820 -0.069 0.000 1.940 80 A HA -0.131 4.188 4.320 -0.000 0.000 0.219 80 A C 2.410 179.957 177.584 -0.061 0.000 1.176 80 A CA 2.077 54.079 52.037 -0.059 0.000 0.631 80 A CB -1.208 17.762 19.000 -0.051 0.000 0.814 80 A HN 0.551 nan 8.150 nan 0.000 0.446 81 G N -0.395 108.371 108.800 -0.057 0.000 2.402 81 G HA2 0.056 4.016 3.960 -0.000 0.000 0.216 81 G HA3 0.056 4.016 3.960 -0.000 0.000 0.216 81 G C 0.929 175.802 174.900 -0.044 0.000 1.162 81 G CA 0.537 45.609 45.100 -0.048 0.000 0.777 81 G HN 0.436 nan 8.290 nan 0.000 0.539 85 D N 1.615 121.984 120.400 -0.053 0.000 2.117 85 D HA -0.023 4.617 4.640 -0.000 0.000 0.198 85 D C 2.087 178.362 176.300 -0.042 0.000 0.982 85 D CA 1.781 55.758 54.000 -0.039 0.000 0.828 85 D CB -0.153 40.630 40.800 -0.028 0.000 0.967 85 D HN 0.517 nan 8.370 nan 0.000 0.464 86 A N 0.879 123.666 122.820 -0.054 0.000 1.865 86 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 86 A C 2.131 179.679 177.584 -0.060 0.000 1.191 86 A CA 1.186 53.190 52.037 -0.056 0.000 0.623 86 A CB -0.886 18.071 19.000 -0.072 0.000 0.826 86 A HN 0.257 nan 8.150 nan 0.000 0.444 87 L N -0.187 120.984 121.223 -0.085 0.000 2.127 87 L HA -0.084 4.256 4.340 -0.000 0.000 0.211 87 L C 2.529 179.371 176.870 -0.047 0.000 1.089 87 L CA 2.055 56.848 54.840 -0.078 0.000 0.757 87 L CB -0.711 41.287 42.059 -0.101 0.000 0.899 87 L HN 0.356 nan 8.230 nan 0.000 0.434 88 A N -1.689 121.105 122.820 -0.042 0.000 2.168 88 A HA -0.129 4.190 4.320 -0.000 0.000 0.215 88 A C 2.032 179.603 177.584 -0.021 0.000 1.152 88 A CA 0.853 52.873 52.037 -0.029 0.000 0.716 88 A CB -0.391 18.592 19.000 -0.028 0.000 0.794 88 A HN 0.556 nan 8.150 nan 0.000 0.465 89 Q N 0.002 119.789 119.800 -0.021 0.000 2.291 89 Q HA 0.066 4.406 4.340 -0.000 0.000 0.205 89 Q C 1.136 177.132 176.000 -0.007 0.000 0.970 89 Q CA 0.789 56.584 55.803 -0.013 0.000 0.876 89 Q CB -0.738 27.993 28.738 -0.011 0.000 0.935 89 Q HN 0.628 nan 8.270 nan 0.000 0.455 90 A N 1.487 124.302 122.820 -0.008 0.000 2.546 90 A HA -0.055 4.265 4.320 -0.000 0.000 0.243 90 A C 0.813 178.396 177.584 -0.002 0.000 1.063 90 A CA 0.162 52.199 52.037 -0.001 0.000 0.757 90 A CB 0.160 19.159 19.000 -0.002 0.000 0.991 90 A HN 0.238 nan 8.150 nan 0.000 0.503 91 E N 0.546 120.747 120.200 0.002 0.000 2.358 91 E HA 0.017 4.367 4.350 -0.000 0.000 0.195 91 E C -0.375 176.225 176.600 0.000 0.000 1.010 91 E CA 1.040 57.441 56.400 0.001 0.000 0.856 91 E CB 0.058 29.760 29.700 0.004 0.000 0.795 91 E HN 0.936 nan 8.360 nan 0.000 0.504 92 D N -2.591 117.810 120.400 0.000 0.000 2.738 92 D HA -0.009 4.631 4.640 -0.000 0.000 0.308 92 D C 0.472 176.771 176.300 -0.002 0.000 1.311 92 D CA -0.229 53.770 54.000 -0.001 0.000 0.799 92 D CB 0.329 41.130 40.800 0.001 0.000 1.332 92 D HN -0.171 nan 8.370 nan 0.000 0.441 93 S N -0.982 114.716 115.700 -0.003 0.000 2.399 93 S HA -0.017 4.453 4.470 -0.000 0.000 0.231 93 S C 2.048 176.645 174.600 -0.005 0.000 1.022 93 S CA 1.114 59.310 58.200 -0.005 0.000 0.983 93 S CB -1.111 62.085 63.200 -0.006 0.000 0.803 93 S HN 0.722 nan 8.310 nan 0.000 0.480 94 G N 1.426 110.225 108.800 -0.002 0.000 2.433 94 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 94 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 94 G C 1.624 176.524 174.900 0.001 0.000 1.186 94 G CA 1.084 46.183 45.100 -0.002 0.000 0.779 94 G HN 0.583 nan 8.290 nan 0.000 0.543 95 S N -0.082 115.623 115.700 0.008 0.000 2.382 95 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 95 S C 2.388 176.997 174.600 0.015 0.000 1.027 95 S CA 1.646 59.857 58.200 0.019 0.000 0.991 95 S CB -0.274 62.938 63.200 0.020 0.000 0.823 95 S HN 0.425 nan 8.310 nan 0.000 0.469 96 R N 0.377 120.879 120.500 0.003 0.000 2.096 96 R HA -0.118 4.222 4.340 -0.000 0.000 0.240 96 R C 2.644 178.940 176.300 -0.007 0.000 1.139 96 R CA 2.128 58.225 56.100 -0.005 0.000 0.952 96 R CB -0.293 30.000 30.300 -0.012 0.000 0.854 96 R HN 0.522 nan 8.270 nan 0.000 0.436 97 Q N -1.106 118.688 119.800 -0.010 0.000 2.123 97 Q HA -0.048 4.291 4.340 -0.000 0.000 0.199 97 Q C 2.018 177.996 176.000 -0.035 0.000 0.966 97 Q CA 1.294 57.086 55.803 -0.018 0.000 0.845 97 Q CB 0.065 28.792 28.738 -0.019 0.000 0.907 97 Q HN 0.451 nan 8.270 nan 0.000 0.439 98 A N 0.662 123.458 122.820 -0.040 0.000 1.930 98 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 98 A C 2.200 179.731 177.584 -0.088 0.000 1.175 98 A CA 1.438 53.412 52.037 -0.105 0.000 0.627 98 A CB -0.613 18.354 19.000 -0.055 0.000 0.815 98 A HN 0.407 nan 8.150 nan 0.000 0.443 99 A N -0.094 122.754 122.820 0.048 0.000 1.898 99 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 99 A C 2.135 179.797 177.584 0.130 0.000 1.181 99 A CA 1.405 53.522 52.037 0.134 0.000 0.620 99 A CB -0.591 18.459 19.000 0.085 0.000 0.819 99 A HN 0.466 nan 8.150 nan 0.000 0.442 100 L N -0.552 120.710 121.223 0.065 0.000 2.042 100 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 100 L C 2.538 179.491 176.870 0.139 0.000 1.076 100 L CA 1.109 56.012 54.840 0.105 0.000 0.749 100 L CB -0.642 41.442 42.059 0.042 0.000 0.893 100 L HN 0.249 nan 8.230 nan 0.000 0.432 101 V N -0.811 119.113 119.914 0.018 0.000 2.261 101 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 101 V C 2.562 178.661 176.094 0.008 0.000 1.047 101 V CA 1.772 64.048 62.300 -0.040 0.000 1.015 101 V CB -0.781 30.945 31.823 -0.162 0.000 0.642 101 V HN 0.443 nan 8.190 nan 0.000 0.446 102 H N -1.172 117.943 119.070 0.076 0.000 2.352 102 H HA -0.195 4.361 4.556 -0.000 0.000 0.299 102 H C 2.115 177.498 175.328 0.092 0.000 1.097 102 H CA 2.040 58.129 56.048 0.067 0.000 1.311 102 H CB -0.604 29.198 29.762 0.067 0.000 1.377 102 H HN 0.481 nan 8.280 nan 0.000 0.504 103 F N 1.411 121.432 119.950 0.117 0.000 2.069 103 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 103 F C 2.427 178.250 175.800 0.038 0.000 1.113 103 F CA 1.140 59.176 58.000 0.060 0.000 1.214 103 F CB -0.742 38.279 39.000 0.036 0.000 0.978 103 F HN -0.122 nan 8.300 nan 0.000 0.474 104 V N 0.558 120.447 119.914 -0.041 0.000 2.392 104 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 104 V C 2.235 178.250 176.094 -0.131 0.000 1.059 104 V CA 2.347 64.564 62.300 -0.139 0.000 1.051 104 V CB -0.776 31.044 31.823 -0.005 0.000 0.658 104 V HN 0.386 nan 8.190 nan 0.000 0.455 105 E N -0.476 119.697 120.200 -0.044 0.000 2.204 105 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 105 E C 2.430 178.999 176.600 -0.052 0.000 0.989 105 E CA 0.883 57.272 56.400 -0.020 0.000 0.824 105 E CB -0.101 29.633 29.700 0.057 0.000 0.756 105 E HN 0.508 nan 8.360 nan 0.000 0.477 106 R N 0.620 121.066 120.500 -0.090 0.000 2.140 106 R HA 0.019 4.359 4.340 -0.000 0.000 0.213 106 R C 1.047 177.247 176.300 -0.166 0.000 1.059 106 R CA 0.249 56.290 56.100 -0.099 0.000 1.000 106 R CB 0.162 30.428 30.300 -0.056 0.000 0.910 106 R HN 0.058 nan 8.270 nan 0.000 0.455 107 V N -0.738 118.995 119.914 -0.303 0.000 3.237 107 V HA 0.359 4.479 4.120 -0.000 0.000 0.305 107 V C 0.774 176.770 176.094 -0.164 0.000 1.096 107 V CA -0.611 61.508 62.300 -0.301 0.000 1.130 107 V CB 0.592 32.127 31.823 -0.478 0.000 1.048 107 V HN 0.174 nan 8.190 nan 0.000 0.484 108 G N 0.779 109.507 108.800 -0.120 0.000 2.634 108 G HA2 0.466 4.426 3.960 -0.000 0.000 0.255 108 G HA3 0.466 4.426 3.960 -0.000 0.000 0.255 108 G C 0.958 175.814 174.900 -0.074 0.000 1.205 108 G CA -0.260 44.794 45.100 -0.077 0.000 0.884 108 G HN 1.527 nan 8.290 nan 0.000 0.549 109 A N -0.051 122.738 122.820 -0.052 0.000 1.898 109 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 109 A C 1.996 179.558 177.584 -0.037 0.000 1.181 109 A CA 2.050 54.061 52.037 -0.043 0.000 0.620 109 A CB -0.395 18.587 19.000 -0.031 0.000 0.819 109 A HN 0.535 nan 8.150 nan 0.000 0.442 110 D N -0.089 120.292 120.400 -0.032 0.000 2.182 110 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 110 D C 1.896 178.180 176.300 -0.026 0.000 0.986 110 D CA 1.484 55.469 54.000 -0.025 0.000 0.847 110 D CB -0.285 40.502 40.800 -0.020 0.000 0.942 110 D HN 0.685 nan 8.370 nan 0.000 0.467 111 E N 0.441 120.617 120.200 -0.040 0.000 2.076 111 E HA 0.007 4.357 4.350 -0.000 0.000 0.190 111 E C 2.156 178.728 176.600 -0.046 0.000 0.979 111 E CA 0.703 57.078 56.400 -0.041 0.000 0.807 111 E CB -0.021 29.639 29.700 -0.067 0.000 0.761 111 E HN 0.163 nan 8.360 nan 0.000 0.454 112 A N 1.835 124.614 122.820 -0.068 0.000 1.940 112 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 112 A C 1.659 179.228 177.584 -0.025 0.000 1.176 112 A CA 1.923 53.926 52.037 -0.057 0.000 0.631 112 A CB -0.376 18.587 19.000 -0.063 0.000 0.814 112 A HN 0.087 nan 8.150 nan 0.000 0.446 113 D N -0.404 119.983 120.400 -0.022 0.000 2.149 113 D HA 0.073 4.713 4.640 -0.000 0.000 0.201 113 D C 2.242 178.540 176.300 -0.005 0.000 0.972 113 D CA 1.284 55.277 54.000 -0.012 0.000 0.835 113 D CB -0.357 40.435 40.800 -0.013 0.000 0.966 113 D HN 0.403 nan 8.370 nan 0.000 0.476 114 A N 0.621 123.438 122.820 -0.004 0.000 1.902 114 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 114 A C 2.310 179.903 177.584 0.016 0.000 1.181 114 A CA 0.787 52.827 52.037 0.005 0.000 0.623 114 A CB -0.732 18.271 19.000 0.006 0.000 0.818 114 A HN 0.217 nan 8.150 nan 0.000 0.443 115 L N -1.081 120.154 121.223 0.021 0.000 2.017 115 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 115 L C 2.932 179.818 176.870 0.027 0.000 1.073 115 L CA 1.408 56.272 54.840 0.040 0.000 0.745 115 L CB -0.367 41.724 42.059 0.053 0.000 0.894 115 L HN 0.401 nan 8.230 nan 0.000 0.432 116 R N -0.543 119.966 120.500 0.014 0.000 2.083 116 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 116 R C 2.361 178.666 176.300 0.009 0.000 1.137 116 R CA 1.547 57.653 56.100 0.010 0.000 0.951 116 R CB -0.298 30.003 30.300 0.002 0.000 0.851 116 R HN 0.360 nan 8.270 nan 0.000 0.434 117 R N 0.083 120.588 120.500 0.008 0.000 2.081 117 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 117 R C 2.367 178.673 176.300 0.010 0.000 1.131 117 R CA 1.421 57.525 56.100 0.007 0.000 0.960 117 R CB -0.387 29.916 30.300 0.005 0.000 0.856 117 R HN 0.227 nan 8.270 nan 0.000 0.436 118 A N 1.082 123.910 122.820 0.014 0.000 1.902 118 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 118 A C 2.138 179.731 177.584 0.015 0.000 1.181 118 A CA 1.208 53.255 52.037 0.016 0.000 0.623 118 A CB -0.469 18.545 19.000 0.023 0.000 0.818 118 A HN 0.187 nan 8.150 nan 0.000 0.443 119 L N -0.963 120.270 121.223 0.017 0.000 2.217 119 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 119 L C 2.980 179.856 176.870 0.010 0.000 1.107 119 L CA 0.726 55.575 54.840 0.014 0.000 0.783 119 L CB -0.393 41.677 42.059 0.017 0.000 0.919 119 L HN 0.428 nan 8.230 nan 0.000 0.442 120 A N 0.039 122.864 122.820 0.008 0.000 1.898 120 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 120 A C 2.185 179.772 177.584 0.006 0.000 1.181 120 A CA 1.414 53.454 52.037 0.006 0.000 0.620 120 A CB -0.331 18.672 19.000 0.005 0.000 0.819 120 A HN 0.412 nan 8.150 nan 0.000 0.442 121 E N -0.651 119.552 120.200 0.006 0.000 2.051 121 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 121 E C 1.963 178.567 176.600 0.006 0.000 0.991 121 E CA 1.257 57.661 56.400 0.006 0.000 0.799 121 E CB -0.318 29.386 29.700 0.007 0.000 0.748 121 E HN 0.473 nan 8.360 nan 0.000 0.449 122 L N 1.798 123.025 121.223 0.007 0.000 2.013 122 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 122 L C 2.155 179.029 176.870 0.005 0.000 1.073 122 L CA 1.854 56.697 54.840 0.006 0.000 0.753 122 L CB -0.344 41.720 42.059 0.007 0.000 0.890 122 L HN 0.044 nan 8.230 nan 0.000 0.432 123 E N 0.266 120.469 120.200 0.005 0.000 2.058 123 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 123 E C 1.227 177.830 176.600 0.004 0.000 0.997 123 E CA 0.947 57.349 56.400 0.004 0.000 0.801 123 E CB -0.442 29.260 29.700 0.004 0.000 0.746 123 E HN 0.615 nan 8.360 nan 0.000 0.450 124 A N 0.000 122.822 122.820 0.004 0.000 2.254 124 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 124 A CA 0.000 52.039 52.037 0.004 0.000 0.836 124 A CB 0.000 19.002 19.000 0.004 0.000 0.831 124 A HN 0.000 nan 8.150 nan 0.000 0.486