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 1hnz_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAVQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.295 176.300 -0.008 0.000 0.893 8 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 8 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 9 N N 1.449 120.142 118.700 -0.011 0.000 2.580 9 N HA -0.186 4.554 4.740 0.000 0.000 0.301 9 N C -1.191 174.315 175.510 -0.007 0.000 1.276 9 N CA 0.547 53.591 53.050 -0.010 0.000 0.711 9 N CB -0.150 38.332 38.487 -0.008 0.000 0.978 9 N HN 0.290 nan 8.380 nan 0.000 0.538 10 L N 2.338 123.557 121.223 -0.007 0.000 2.407 10 L HA 0.147 4.487 4.340 0.000 0.000 0.261 10 L C 1.386 178.256 176.870 -0.001 0.000 1.108 10 L CA 0.231 55.069 54.840 -0.003 0.000 0.995 10 L CB 0.021 42.078 42.059 -0.003 0.000 1.349 10 L HN 0.403 nan 8.230 nan 0.000 0.423 11 S N 2.876 118.576 115.700 0.001 0.000 2.468 11 S HA -0.259 4.211 4.470 0.000 0.000 0.259 11 S C 1.564 176.169 174.600 0.009 0.000 1.038 11 S CA 1.647 59.849 58.200 0.004 0.000 1.001 11 S CB -0.102 63.100 63.200 0.004 0.000 0.773 11 S HN 0.765 nan 8.310 nan 0.000 0.500 12 A N 0.020 122.846 122.820 0.010 0.000 2.324 12 A HA 0.353 4.673 4.320 0.000 0.000 0.240 12 A C 1.261 178.861 177.584 0.027 0.000 1.347 12 A CA 0.009 52.056 52.037 0.017 0.000 1.036 12 A CB -0.417 18.592 19.000 0.015 0.000 0.917 12 A HN 0.377 nan 8.150 nan 0.000 0.519 13 L N -0.527 120.710 121.223 0.024 0.000 2.240 13 L HA -0.023 4.317 4.340 0.000 0.000 0.211 13 L C 2.289 179.200 176.870 0.068 0.000 1.106 13 L CA 1.549 56.408 54.840 0.032 0.000 0.793 13 L CB -0.447 41.613 42.059 0.002 0.000 0.927 13 L HN 0.543 nan 8.230 nan 0.000 0.446 14 K N -0.016 120.411 120.400 0.044 0.000 2.127 14 K HA -0.287 4.033 4.320 0.000 0.000 0.212 14 K C 2.361 178.991 176.600 0.050 0.000 1.050 14 K CA 1.500 57.812 56.287 0.042 0.000 0.929 14 K CB 0.002 32.516 32.500 0.025 0.000 0.715 14 K HN 0.113 nan 8.250 nan 0.000 0.457 15 R N 0.148 120.678 120.500 0.051 0.000 2.094 15 R HA -0.178 4.162 4.340 0.000 0.000 0.239 15 R C 2.408 178.742 176.300 0.056 0.000 1.137 15 R CA 1.798 57.924 56.100 0.043 0.000 0.943 15 R CB -1.326 28.998 30.300 0.041 0.000 0.850 15 R HN 0.565 nan 8.270 nan 0.000 0.433 16 H N 0.773 119.842 119.070 -0.003 0.000 2.387 16 H HA -0.068 4.488 4.556 0.000 0.000 0.299 16 H C 2.088 177.414 175.328 -0.004 0.000 1.099 16 H CA 1.716 57.763 56.048 -0.003 0.000 1.315 16 H CB 0.072 29.833 29.762 -0.002 0.000 1.380 16 H HN 0.092 nan 8.280 nan 0.000 0.513 17 R N 0.237 120.832 120.500 0.159 0.000 2.083 17 R HA -0.153 4.187 4.340 0.000 0.000 0.237 17 R C 2.592 178.898 176.300 0.010 0.000 1.137 17 R CA 2.093 58.251 56.100 0.097 0.000 0.951 17 R CB 0.099 30.444 30.300 0.074 0.000 0.851 17 R HN 0.563 nan 8.270 nan 0.000 0.434 18 Q N -0.538 119.260 119.800 -0.004 0.000 2.096 18 Q HA -0.099 4.241 4.340 0.000 0.000 0.197 18 Q C 2.166 178.132 176.000 -0.057 0.000 0.964 18 Q CA 1.511 57.300 55.803 -0.023 0.000 0.838 18 Q CB -0.116 28.613 28.738 -0.014 0.000 0.906 18 Q HN 0.357 nan 8.270 nan 0.000 0.444 19 S N 1.646 117.293 115.700 -0.087 0.000 2.381 19 S HA -0.244 4.226 4.470 0.000 0.000 0.230 19 S C 2.000 176.516 174.600 -0.139 0.000 1.052 19 S CA 1.292 59.416 58.200 -0.126 0.000 1.068 19 S CB -0.770 62.311 63.200 -0.197 0.000 0.918 19 S HN 0.327 nan 8.310 nan 0.000 0.448 20 L N 1.304 122.421 121.223 -0.177 0.000 2.012 20 L HA -0.170 4.170 4.340 0.000 0.000 0.210 20 L C 2.961 179.790 176.870 -0.069 0.000 1.073 20 L CA 2.011 56.774 54.840 -0.128 0.000 0.748 20 L CB -0.523 41.475 42.059 -0.102 0.000 0.891 20 L HN 0.387 nan 8.230 nan 0.000 0.431 21 K N -0.225 120.145 120.400 -0.050 0.000 1.978 21 K HA -0.215 4.106 4.320 0.000 0.000 0.214 21 K C 2.183 178.760 176.600 -0.039 0.000 1.049 21 K CA 1.608 57.875 56.287 -0.034 0.000 0.939 21 K CB -0.322 32.164 32.500 -0.024 0.000 0.721 21 K HN 0.215 nan 8.250 nan 0.000 0.441 22 R N 0.735 121.208 120.500 -0.044 0.000 2.119 22 R HA -0.214 4.126 4.340 0.000 0.000 0.246 22 R C 2.490 178.761 176.300 -0.048 0.000 1.146 22 R CA 1.879 57.952 56.100 -0.046 0.000 0.962 22 R CB -0.376 29.894 30.300 -0.051 0.000 0.863 22 R HN 0.234 nan 8.270 nan 0.000 0.442 23 R N 0.820 121.287 120.500 -0.055 0.000 2.103 23 R HA -0.211 4.129 4.340 0.000 0.000 0.234 23 R C 2.184 178.461 176.300 -0.039 0.000 1.132 23 R CA 1.938 58.007 56.100 -0.051 0.000 0.925 23 R CB -0.627 29.637 30.300 -0.061 0.000 0.842 23 R HN 0.170 nan 8.270 nan 0.000 0.430 24 L N 1.272 122.473 121.223 -0.035 0.000 2.137 24 L HA -0.195 4.145 4.340 0.000 0.000 0.213 24 L C 2.491 179.346 176.870 -0.025 0.000 1.085 24 L CA 1.985 56.809 54.840 -0.026 0.000 0.760 24 L CB -0.554 41.492 42.059 -0.022 0.000 0.893 24 L HN 0.250 nan 8.230 nan 0.000 0.434 25 R N -0.883 119.600 120.500 -0.028 0.000 2.057 25 R HA -0.091 4.249 4.340 0.000 0.000 0.229 25 R C 2.163 178.445 176.300 -0.029 0.000 1.136 25 R CA 1.431 57.514 56.100 -0.027 0.000 0.952 25 R CB -0.181 30.101 30.300 -0.030 0.000 0.848 25 R HN 0.430 nan 8.270 nan 0.000 0.430 26 N N 0.976 119.655 118.700 -0.036 0.000 2.120 26 N HA -0.211 4.529 4.740 0.000 0.000 0.188 26 N C 1.476 176.969 175.510 -0.028 0.000 1.024 26 N CA 1.103 54.130 53.050 -0.037 0.000 0.852 26 N CB -0.264 38.196 38.487 -0.045 0.000 1.003 26 N HN 0.246 nan 8.380 nan 0.000 0.424 27 K N 1.153 121.537 120.400 -0.026 0.000 2.059 27 K HA -0.168 4.152 4.320 0.000 0.000 0.212 27 K C 1.823 178.413 176.600 -0.016 0.000 1.050 27 K CA 1.732 58.007 56.287 -0.020 0.000 0.927 27 K CB -0.119 32.369 32.500 -0.020 0.000 0.714 27 K HN 0.128 nan 8.250 nan 0.000 0.447 28 A N 1.104 123.914 122.820 -0.016 0.000 1.929 28 A HA -0.098 4.222 4.320 0.000 0.000 0.216 28 A C 1.921 179.498 177.584 -0.012 0.000 1.176 28 A CA 1.275 53.304 52.037 -0.013 0.000 0.628 28 A CB -0.239 18.754 19.000 -0.012 0.000 0.816 28 A HN 0.321 nan 8.150 nan 0.000 0.444 29 K N -0.007 120.384 120.400 -0.015 0.000 2.097 29 K HA -0.133 4.187 4.320 0.000 0.000 0.206 29 K C 1.958 178.551 176.600 -0.010 0.000 1.049 29 K CA 1.518 57.797 56.287 -0.013 0.000 0.933 29 K CB -0.139 32.350 32.500 -0.018 0.000 0.717 29 K HN 0.421 nan 8.250 nan 0.000 0.442 30 K N 0.332 120.725 120.400 -0.011 0.000 2.062 30 K HA -0.030 4.290 4.320 0.000 0.000 0.205 30 K C 2.263 178.860 176.600 -0.006 0.000 1.051 30 K CA 1.164 57.446 56.287 -0.008 0.000 0.941 30 K CB 0.018 32.513 32.500 -0.009 0.000 0.719 30 K HN -0.015 nan 8.250 nan 0.000 0.440 31 S N 1.302 116.998 115.700 -0.007 0.000 2.387 31 S HA -0.213 4.257 4.470 0.000 0.000 0.230 31 S C 2.119 176.716 174.600 -0.004 0.000 1.035 31 S CA 1.362 59.559 58.200 -0.005 0.000 1.014 31 S CB -0.305 62.891 63.200 -0.006 0.000 0.836 31 S HN 0.431 nan 8.310 nan 0.000 0.466 32 A N 1.813 124.630 122.820 -0.004 0.000 1.865 32 A HA -0.096 4.224 4.320 0.000 0.000 0.217 32 A C 2.085 179.668 177.584 -0.002 0.000 1.191 32 A CA 1.427 53.462 52.037 -0.003 0.000 0.623 32 A CB -0.843 18.154 19.000 -0.004 0.000 0.826 32 A HN 0.457 nan 8.150 nan 0.000 0.444 33 I N -0.402 120.167 120.570 -0.002 0.000 2.069 33 I HA -0.349 3.821 4.170 0.000 0.000 0.237 33 I C 2.556 178.673 176.117 -0.000 0.000 1.053 33 I CA 2.100 63.400 61.300 -0.000 0.000 1.311 33 I CB -0.511 37.489 38.000 0.000 0.000 1.030 33 I HN 0.344 nan 8.210 nan 0.000 0.398 34 K N 0.130 120.530 120.400 -0.001 0.000 2.059 34 K HA -0.213 4.107 4.320 0.000 0.000 0.212 34 K C 2.096 178.695 176.600 -0.001 0.000 1.050 34 K CA 2.245 58.531 56.287 -0.001 0.000 0.927 34 K CB -0.508 31.991 32.500 -0.001 0.000 0.714 34 K HN 0.370 nan 8.250 nan 0.000 0.447 35 T N 1.966 116.519 114.554 -0.001 0.000 2.622 35 T HA -0.110 4.240 4.350 0.000 0.000 0.266 35 T C 1.803 176.503 174.700 -0.000 0.000 1.047 35 T CA 1.130 63.229 62.100 -0.001 0.000 1.159 35 T CB -0.219 68.649 68.868 -0.001 0.000 0.863 35 T HN 0.134 nan 8.240 nan 0.000 0.422 36 L N 1.003 122.226 121.223 -0.000 0.000 2.265 36 L HA -0.091 4.249 4.340 0.000 0.000 0.215 36 L C 2.696 179.566 176.870 0.000 0.000 1.117 36 L CA 0.832 55.672 54.840 0.000 0.000 0.782 36 L CB -0.563 41.496 42.059 0.000 0.000 0.914 36 L HN 0.281 nan 8.230 nan 0.000 0.441 37 S N -0.140 115.561 115.700 0.001 0.000 2.362 37 S HA -0.107 4.363 4.470 0.000 0.000 0.221 37 S C 1.890 176.490 174.600 0.001 0.000 1.032 37 S CA 0.955 59.155 58.200 0.001 0.000 0.973 37 S CB 0.026 63.227 63.200 0.001 0.000 0.849 37 S HN 0.383 nan 8.310 nan 0.000 0.465 38 K N 1.214 121.614 120.400 0.000 0.000 2.148 38 K HA 0.027 4.347 4.320 0.000 0.000 0.204 38 K C 2.145 178.745 176.600 0.000 0.000 1.050 38 K CA 0.610 56.898 56.287 0.000 0.000 0.942 38 K CB -0.028 32.472 32.500 0.000 0.000 0.724 38 K HN 0.032 nan 8.250 nan 0.000 0.446 39 K N 1.114 121.514 120.400 0.000 0.000 2.026 39 K HA -0.099 4.221 4.320 0.000 0.000 0.208 39 K C 2.075 178.675 176.600 0.000 0.000 1.048 39 K CA 1.554 57.841 56.287 0.000 0.000 0.929 39 K CB -0.173 32.327 32.500 0.000 0.000 0.713 39 K HN 0.134 nan 8.250 nan 0.000 0.439 40 A N 0.618 123.439 122.820 0.000 0.000 1.832 40 A HA -0.101 4.219 4.320 0.000 0.000 0.214 40 A C 2.406 179.991 177.584 0.001 0.000 1.204 40 A CA 1.579 53.617 52.037 0.001 0.000 0.606 40 A CB -0.965 18.035 19.000 0.001 0.000 0.849 40 A HN 0.082 nan 8.150 nan 0.000 0.445 41 V N 0.326 120.240 119.914 0.001 0.000 2.313 41 V HA -0.351 3.769 4.120 0.000 0.000 0.253 41 V C 2.820 178.914 176.094 0.000 0.000 1.070 41 V CA 2.423 64.724 62.300 0.001 0.000 1.057 41 V CB -0.750 31.074 31.823 0.001 0.000 0.653 41 V HN 0.568 nan 8.190 nan 0.000 0.450 42 Q N -0.587 119.213 119.800 0.000 0.000 1.891 42 Q HA -0.190 4.150 4.340 0.000 0.000 0.214 42 Q C 2.336 178.336 176.000 0.000 0.000 0.995 42 Q CA 2.126 57.929 55.803 0.000 0.000 0.866 42 Q CB -0.730 28.008 28.738 0.000 0.000 0.931 42 Q HN 0.562 nan 8.270 nan 0.000 0.422 43 L N 0.204 121.427 121.223 0.000 0.000 2.010 43 L HA -0.305 4.035 4.340 0.000 0.000 0.219 43 L C 2.511 179.382 176.870 0.000 0.000 1.077 43 L CA 1.681 56.521 54.840 0.000 0.000 0.773 43 L CB -1.030 41.029 42.059 0.000 0.000 0.892 43 L HN 0.251 nan 8.230 nan 0.000 0.436 44 A N -0.613 122.207 122.820 0.000 0.000 1.917 44 A HA -0.298 4.022 4.320 0.000 0.000 0.219 44 A C 2.284 179.868 177.584 0.000 0.000 1.182 44 A CA 2.067 54.105 52.037 0.000 0.000 0.633 44 A CB -0.689 18.311 19.000 0.000 0.000 0.819 44 A HN 0.521 nan 8.150 nan 0.000 0.448 45 Q N 0.293 120.093 119.800 0.000 0.000 2.291 45 Q HA -0.150 4.190 4.340 0.000 0.000 0.206 45 Q C 0.725 176.725 176.000 0.000 0.000 0.976 45 Q CA 1.787 57.590 55.803 0.000 0.000 0.875 45 Q CB -0.193 28.545 28.738 0.000 0.000 0.927 45 Q HN 0.810 nan 8.270 nan 0.000 0.450 46 E N -1.034 119.166 120.200 0.000 0.000 2.451 46 E HA 0.246 4.596 4.350 0.000 0.000 0.194 46 E C 0.447 177.047 176.600 0.000 0.000 1.027 46 E CA 0.244 56.644 56.400 0.000 0.000 0.914 46 E CB 0.194 29.894 29.700 0.000 0.000 1.054 46 E HN 0.451 nan 8.360 nan 0.000 0.461 47 G N 2.554 111.354 108.800 0.000 0.000 2.283 47 G HA2 -0.310 3.650 3.960 0.000 0.000 0.280 47 G HA3 -0.310 3.650 3.960 0.000 0.000 0.280 47 G C 0.341 175.241 174.900 0.000 0.000 1.029 47 G CA 0.146 45.246 45.100 0.000 0.000 0.840 47 G HN 0.081 nan 8.290 nan 0.000 0.505 48 K N 0.395 120.795 120.400 0.000 0.000 3.001 48 K HA 0.535 4.855 4.320 0.000 0.000 0.257 48 K C 1.987 178.587 176.600 0.000 0.000 1.290 48 K CA 0.451 56.738 56.287 0.000 0.000 1.252 48 K CB -0.060 32.440 32.500 0.000 0.000 1.656 48 K HN 0.532 nan 8.250 nan 0.000 0.351 49 A N 1.718 124.538 122.820 0.000 0.000 1.997 49 A HA -0.344 3.976 4.320 0.000 0.000 0.237 49 A C 1.904 179.489 177.584 0.000 0.000 1.807 49 A CA 2.115 54.152 52.037 0.000 0.000 0.863 49 A CB -0.608 18.393 19.000 0.000 0.000 0.821 49 A HN 0.654 nan 8.150 nan 0.000 0.500 50 E N -0.787 119.413 120.200 0.000 0.000 2.017 50 E HA -0.292 4.058 4.350 0.000 0.000 0.220 50 E C 2.073 178.673 176.600 0.000 0.000 1.032 50 E CA 1.796 58.196 56.400 0.000 0.000 0.888 50 E CB -0.401 29.299 29.700 0.000 0.000 0.801 50 E HN 0.867 nan 8.360 nan 0.000 0.503 51 E N 0.459 120.659 120.200 0.000 0.000 2.273 51 E HA -0.222 4.128 4.350 0.000 0.000 0.198 51 E C 1.904 178.504 176.600 0.000 0.000 1.002 51 E CA 1.074 57.474 56.400 0.000 0.000 0.828 51 E CB -0.220 29.480 29.700 0.000 0.000 0.747 51 E HN 0.258 nan 8.360 nan 0.000 0.491 52 A N 1.593 124.413 122.820 0.000 0.000 1.898 52 A HA -0.073 4.247 4.320 0.000 0.000 0.216 52 A C 2.244 179.828 177.584 0.001 0.000 1.181 52 A CA 1.101 53.139 52.037 0.000 0.000 0.620 52 A CB -0.499 18.501 19.000 0.000 0.000 0.819 52 A HN 0.253 nan 8.150 nan 0.000 0.442 53 L N -0.946 120.277 121.223 0.001 0.000 2.049 53 L HA -0.129 4.211 4.340 0.000 0.000 0.203 53 L C 2.529 179.399 176.870 0.001 0.000 1.074 53 L CA 1.404 56.244 54.840 0.001 0.000 0.749 53 L CB -0.455 41.604 42.059 0.001 0.000 0.907 53 L HN 0.302 nan 8.230 nan 0.000 0.439 54 K N 0.452 120.853 120.400 0.001 0.000 2.015 54 K HA -0.260 4.060 4.320 0.000 0.000 0.220 54 K C 2.006 178.606 176.600 0.001 0.000 1.055 54 K CA 1.976 58.263 56.287 0.001 0.000 0.951 54 K CB -0.464 32.036 32.500 0.001 0.000 0.725 54 K HN 0.212 nan 8.250 nan 0.000 0.449 55 I N 0.858 121.429 120.570 0.001 0.000 2.208 55 I HA -0.329 3.841 4.170 0.000 0.000 0.245 55 I C 2.709 178.827 176.117 0.001 0.000 1.097 55 I CA 1.067 62.367 61.300 0.001 0.000 1.363 55 I CB -0.302 37.699 38.000 0.001 0.000 1.051 55 I HN 0.360 nan 8.210 nan 0.000 0.413 56 M N 0.786 120.387 119.600 0.001 0.000 2.106 56 M HA -0.271 4.209 4.480 0.000 0.000 0.259 56 M C 2.474 178.775 176.300 0.002 0.000 1.068 56 M CA 2.089 57.390 55.300 0.001 0.000 1.100 56 M CB -0.360 32.240 32.600 0.001 0.000 1.351 56 M HN 0.115 nan 8.290 nan 0.000 0.404 57 R N 0.276 120.777 120.500 0.001 0.000 2.081 57 R HA -0.093 4.247 4.340 0.000 0.000 0.235 57 R C 2.135 178.436 176.300 0.002 0.000 1.131 57 R CA 1.575 57.676 56.100 0.002 0.000 0.960 57 R CB -0.486 29.815 30.300 0.002 0.000 0.856 57 R HN 0.411 nan 8.270 nan 0.000 0.436 58 K N 0.289 120.690 120.400 0.002 0.000 2.044 58 K HA -0.171 4.149 4.320 0.000 0.000 0.210 58 K C 2.188 178.790 176.600 0.002 0.000 1.049 58 K CA 1.635 57.923 56.287 0.002 0.000 0.927 58 K CB -0.351 32.150 32.500 0.001 0.000 0.713 58 K HN 0.227 nan 8.250 nan 0.000 0.443 59 A N 1.695 124.516 122.820 0.002 0.000 1.851 59 A HA -0.292 4.028 4.320 0.000 0.000 0.216 59 A C 2.128 179.714 177.584 0.004 0.000 1.195 59 A CA 2.010 54.049 52.037 0.002 0.000 0.622 59 A CB -0.751 18.250 19.000 0.002 0.000 0.831 59 A HN 0.475 nan 8.150 nan 0.000 0.444 60 E N -0.420 119.782 120.200 0.004 0.000 2.114 60 E HA -0.245 4.105 4.350 0.000 0.000 0.199 60 E C 2.175 178.779 176.600 0.005 0.000 1.008 60 E CA 1.627 58.030 56.400 0.004 0.000 0.810 60 E CB -0.185 29.517 29.700 0.004 0.000 0.739 60 E HN 0.597 nan 8.360 nan 0.000 0.456 61 S N 0.013 115.716 115.700 0.005 0.000 2.335 61 S HA -0.118 4.352 4.470 0.000 0.000 0.216 61 S C 2.072 176.676 174.600 0.006 0.000 1.032 61 S CA 1.311 59.514 58.200 0.005 0.000 1.000 61 S CB -0.459 62.743 63.200 0.004 0.000 0.928 61 S HN 0.395 nan 8.310 nan 0.000 0.434 62 L N 1.287 122.513 121.223 0.005 0.000 2.137 62 L HA -0.168 4.172 4.340 0.000 0.000 0.213 62 L C 2.443 179.317 176.870 0.007 0.000 1.085 62 L CA 1.372 56.215 54.840 0.004 0.000 0.760 62 L CB -1.039 41.021 42.059 0.002 0.000 0.893 62 L HN 0.399 nan 8.230 nan 0.000 0.434 63 I N -0.053 120.522 120.570 0.008 0.000 2.110 63 I HA -0.268 3.902 4.170 0.000 0.000 0.236 63 I C 2.287 178.415 176.117 0.018 0.000 1.068 63 I CA 1.373 62.680 61.300 0.011 0.000 1.333 63 I CB -0.550 37.456 38.000 0.010 0.000 1.054 63 I HN 0.236 nan 8.210 nan 0.000 0.402 64 D N 1.118 121.528 120.400 0.017 0.000 2.271 64 D HA -0.185 4.455 4.640 0.000 0.000 0.207 64 D C 2.092 178.409 176.300 0.028 0.000 0.983 64 D CA 1.262 55.275 54.000 0.021 0.000 0.878 64 D CB 0.000 40.809 40.800 0.015 0.000 0.920 64 D HN 0.410 nan 8.370 nan 0.000 0.479 65 K N 0.164 120.577 120.400 0.021 0.000 2.137 65 K HA 0.055 4.375 4.320 0.000 0.000 0.202 65 K C 2.156 178.769 176.600 0.022 0.000 1.052 65 K CA 0.667 56.966 56.287 0.020 0.000 0.961 65 K CB 0.068 32.575 32.500 0.011 0.000 0.741 65 K HN -0.034 nan 8.250 nan 0.000 0.452 66 A N 1.674 124.505 122.820 0.017 0.000 1.972 66 A HA -0.094 4.226 4.320 0.000 0.000 0.219 66 A C 2.248 179.851 177.584 0.032 0.000 1.169 66 A CA 1.769 53.811 52.037 0.007 0.000 0.635 66 A CB -0.486 18.517 19.000 0.005 0.000 0.810 66 A HN 0.313 nan 8.150 nan 0.000 0.446 67 A N -1.257 121.610 122.820 0.079 0.000 2.206 67 A HA 0.116 4.436 4.320 0.000 0.000 0.211 67 A C 1.893 179.636 177.584 0.266 0.000 1.158 67 A CA 1.669 53.819 52.037 0.187 0.000 0.761 67 A CB -0.233 18.834 19.000 0.112 0.000 0.801 67 A HN 0.373 nan 8.150 nan 0.000 0.473 68 K N 0.433 120.914 120.400 0.136 0.000 1.980 68 K HA 0.106 4.426 4.320 0.000 0.000 0.208 68 K C 1.358 178.050 176.600 0.152 0.000 1.043 68 K CA 1.203 57.565 56.287 0.125 0.000 0.938 68 K CB -0.806 31.727 32.500 0.056 0.000 0.724 68 K HN 0.360 nan 8.250 nan 0.000 0.438 69 G N -0.762 108.040 108.800 0.003 0.000 2.563 69 G HA2 0.134 4.094 3.960 0.000 0.000 0.283 69 G HA3 0.134 4.094 3.960 0.000 0.000 0.283 69 G C -0.000 174.575 174.900 -0.542 0.000 1.309 69 G CA 0.084 45.106 45.100 -0.130 0.000 1.022 69 G HN 0.313 nan 8.290 nan 0.000 0.501 70 S N -1.126 114.209 115.700 -0.608 0.000 2.840 70 S HA 0.073 4.543 4.470 0.000 0.000 0.235 70 S C 1.396 175.741 174.600 -0.425 0.000 0.968 70 S CA 0.526 58.201 58.200 -0.875 0.000 1.026 70 S CB -0.167 62.804 63.200 -0.382 0.000 0.788 70 S HN 0.432 nan 8.310 nan 0.000 0.487 71 T N 2.247 116.623 114.554 -0.297 0.000 2.671 71 T HA 0.168 4.518 4.350 0.000 0.000 0.250 71 T C 1.602 176.260 174.700 -0.071 0.000 1.068 71 T CA 0.776 62.798 62.100 -0.131 0.000 1.177 71 T CB -0.326 68.493 68.868 -0.080 0.000 0.876 71 T HN 0.300 nan 8.240 nan 0.000 0.405 72 L N -0.905 120.303 121.223 -0.024 0.000 2.071 72 L HA 0.129 4.469 4.340 0.000 0.000 0.201 72 L C 0.476 177.417 176.870 0.118 0.000 1.076 72 L CA 0.499 55.361 54.840 0.036 0.000 0.755 72 L CB -0.297 41.788 42.059 0.043 0.000 0.915 72 L HN 0.470 nan 8.230 nan 0.000 0.445 73 H N 0.768 119.835 119.070 -0.004 0.000 3.937 73 H HA -0.177 4.379 4.556 -0.000 0.000 0.250 73 H C 0.126 175.453 175.328 -0.003 0.000 0.600 73 H CA 0.405 56.451 56.048 -0.003 0.000 0.716 73 H CB 0.056 29.815 29.762 -0.004 0.000 1.183 73 H HN 0.248 nan 8.280 nan 0.000 0.290 74 K N 0.112 120.503 120.400 -0.014 0.000 2.376 74 K HA -0.213 4.107 4.320 0.000 0.000 0.463 74 K C 0.894 177.490 176.600 -0.007 0.000 1.822 74 K CA 0.986 57.252 56.287 -0.034 0.000 0.723 74 K CB -1.308 31.190 32.500 -0.005 0.000 1.223 74 K HN 0.696 nan 8.250 nan 0.000 0.631 75 N N 1.434 120.132 118.700 -0.002 0.000 2.461 75 N HA 0.098 4.838 4.740 0.000 0.000 0.188 75 N C 1.509 177.025 175.510 0.010 0.000 1.134 75 N CA 0.929 53.980 53.050 0.001 0.000 0.878 75 N CB -0.054 38.432 38.487 -0.002 0.000 0.972 75 N HN 0.520 nan 8.380 nan 0.000 0.456 76 A N 1.646 124.478 122.820 0.020 0.000 1.858 76 A HA -0.012 4.308 4.320 0.000 0.000 0.216 76 A C 2.462 180.058 177.584 0.020 0.000 1.190 76 A CA 1.800 53.851 52.037 0.023 0.000 0.617 76 A CB -0.794 18.227 19.000 0.035 0.000 0.827 76 A HN 0.300 nan 8.150 nan 0.000 0.443 77 A N -0.085 122.751 122.820 0.026 0.000 1.883 77 A HA 0.090 4.410 4.320 0.000 0.000 0.217 77 A C 2.546 180.137 177.584 0.012 0.000 1.186 77 A CA 2.470 54.520 52.037 0.021 0.000 0.624 77 A CB -1.213 17.803 19.000 0.027 0.000 0.822 77 A HN 1.168 nan 8.150 nan 0.000 0.444 78 A N -0.005 122.820 122.820 0.009 0.000 1.859 78 A HA -0.255 4.065 4.320 0.000 0.000 0.217 78 A C 2.267 179.853 177.584 0.004 0.000 1.198 78 A CA 1.888 53.927 52.037 0.004 0.000 0.629 78 A CB -0.620 18.380 19.000 0.001 0.000 0.830 78 A HN 0.597 nan 8.150 nan 0.000 0.446 79 R N -1.143 119.361 120.500 0.005 0.000 2.096 79 R HA -0.142 4.198 4.340 0.000 0.000 0.229 79 R C 2.428 178.731 176.300 0.005 0.000 1.134 79 R CA 1.400 57.503 56.100 0.005 0.000 0.917 79 R CB -0.553 29.750 30.300 0.005 0.000 0.832 79 R HN 0.430 nan 8.270 nan 0.000 0.430 80 R N 1.373 121.877 120.500 0.007 0.000 2.191 80 R HA -0.245 4.095 4.340 0.000 0.000 0.248 80 R C 2.156 178.459 176.300 0.005 0.000 1.127 80 R CA 1.935 58.039 56.100 0.006 0.000 0.943 80 R CB -0.745 29.560 30.300 0.008 0.000 0.891 80 R HN 0.365 nan 8.270 nan 0.000 0.439 81 K N 0.498 120.902 120.400 0.005 0.000 2.009 81 K HA -0.144 4.176 4.320 0.000 0.000 0.210 81 K C 2.443 179.045 176.600 0.003 0.000 1.049 81 K CA 2.080 58.370 56.287 0.004 0.000 0.929 81 K CB -0.285 32.217 32.500 0.005 0.000 0.714 81 K HN 0.343 nan 8.250 nan 0.000 0.440 82 S N 1.065 116.767 115.700 0.003 0.000 2.356 82 S HA -0.167 4.303 4.470 0.000 0.000 0.223 82 S C 2.061 176.662 174.600 0.002 0.000 1.032 82 S CA 0.989 59.190 58.200 0.002 0.000 1.005 82 S CB -0.337 62.864 63.200 0.001 0.000 0.867 82 S HN 0.204 nan 8.310 nan 0.000 0.449 83 R N 0.393 120.894 120.500 0.002 0.000 2.139 83 R HA 0.033 4.373 4.340 0.000 0.000 0.243 83 R C 2.451 178.752 176.300 0.002 0.000 1.145 83 R CA 1.487 57.588 56.100 0.002 0.000 0.976 83 R CB -0.491 29.811 30.300 0.002 0.000 0.866 83 R HN 0.421 nan 8.270 nan 0.000 0.449 84 L N 0.161 121.385 121.223 0.002 0.000 2.049 84 L HA -0.069 4.271 4.340 0.000 0.000 0.203 84 L C 1.951 178.822 176.870 0.002 0.000 1.074 84 L CA 1.623 56.465 54.840 0.002 0.000 0.749 84 L CB -0.245 41.816 42.059 0.002 0.000 0.907 84 L HN 0.293 nan 8.230 nan 0.000 0.439 85 M N -0.765 118.836 119.600 0.002 0.000 2.460 85 M HA -0.201 4.279 4.480 0.000 0.000 0.263 85 M C 2.155 178.455 176.300 0.001 0.000 1.071 85 M CA 1.157 56.458 55.300 0.001 0.000 1.096 85 M CB -0.151 32.450 32.600 0.001 0.000 1.408 85 M HN 0.207 nan 8.290 nan 0.000 0.463 86 R N 0.573 121.074 120.500 0.001 0.000 2.051 86 R HA -0.053 4.287 4.340 0.000 0.000 0.225 86 R C 2.050 178.351 176.300 0.001 0.000 1.155 86 R CA 1.447 57.547 56.100 0.001 0.000 0.945 86 R CB 0.061 30.362 30.300 0.001 0.000 0.840 86 R HN 0.138 nan 8.270 nan 0.000 0.432 87 K N -0.239 120.162 120.400 0.001 0.000 2.034 87 K HA -0.179 4.141 4.320 0.000 0.000 0.214 87 K C 1.969 178.569 176.600 0.001 0.000 1.051 87 K CA 2.012 58.299 56.287 0.001 0.000 0.931 87 K CB -0.413 32.087 32.500 0.001 0.000 0.715 87 K HN 0.019 nan 8.250 nan 0.000 0.446 88 V N 1.328 121.242 119.914 0.001 0.000 2.324 88 V HA -0.295 3.825 4.120 0.000 0.000 0.250 88 V C 2.457 178.551 176.094 0.001 0.000 1.060 88 V CA 2.072 64.372 62.300 0.001 0.000 1.042 88 V CB -0.565 31.258 31.823 0.001 0.000 0.650 88 V HN 0.348 nan 8.190 nan 0.000 0.450 89 R N -0.502 119.998 120.500 0.001 0.000 2.073 89 R HA -0.146 4.194 4.340 0.000 0.000 0.229 89 R C 2.406 178.706 176.300 0.000 0.000 1.120 89 R CA 1.493 57.594 56.100 0.001 0.000 0.967 89 R CB -0.169 30.131 30.300 0.000 0.000 0.862 89 R HN 0.594 nan 8.270 nan 0.000 0.436 90 Q N 0.437 120.238 119.800 0.000 0.000 2.020 90 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 90 Q C 2.261 178.261 176.000 0.000 0.000 0.982 90 Q CA 1.757 57.560 55.803 0.000 0.000 0.838 90 Q CB -0.167 28.571 28.738 0.000 0.000 0.899 90 Q HN 0.335 nan 8.270 nan 0.000 0.423 91 L N 0.544 121.767 121.223 0.000 0.000 2.263 91 L HA -0.205 4.135 4.340 0.000 0.000 0.216 91 L C 2.016 178.886 176.870 0.000 0.000 1.111 91 L CA 0.756 55.596 54.840 0.000 0.000 0.773 91 L CB -0.227 41.832 42.059 0.000 0.000 0.906 91 L HN 0.252 nan 8.230 nan 0.000 0.439 92 L N -0.622 120.601 121.223 0.000 0.000 2.610 92 L HA -0.039 4.301 4.340 0.000 0.000 0.232 92 L C 0.689 177.559 176.870 0.000 0.000 1.149 92 L CA 0.042 54.883 54.840 0.000 0.000 0.872 92 L CB -0.167 41.892 42.059 0.000 0.000 0.992 92 L HN 0.151 nan 8.230 nan 0.000 0.447 93 E N 1.459 121.659 120.200 0.000 0.000 1.775 93 E HA 0.265 4.615 4.350 0.000 0.000 0.266 93 E C 0.363 176.963 176.600 0.000 0.000 1.191 93 E CA 0.105 56.506 56.400 0.000 0.000 1.048 93 E CB 0.595 30.296 29.700 0.000 0.000 1.081 93 E HN 0.208 nan 8.360 nan 0.000 0.434 94 A N 1.013 123.834 122.820 0.000 0.000 2.861 94 A HA 0.490 4.810 4.320 0.000 0.000 0.195 94 A C 0.680 178.264 177.584 0.000 0.000 1.370 94 A CA 0.119 52.156 52.037 0.000 0.000 1.377 94 A CB -0.335 18.665 19.000 0.000 0.000 1.144 94 A HN 0.553 nan 8.150 nan 0.000 0.628 95 A N -1.530 121.290 122.820 0.000 0.000 3.508 95 A HA 0.022 4.342 4.320 0.000 0.000 0.223 95 A C 2.358 179.942 177.584 0.000 0.000 1.306 95 A CA 1.629 53.666 52.037 0.000 0.000 1.190 95 A CB -2.059 16.941 19.000 0.000 0.000 1.114 95 A HN 2.223 nan 8.150 nan 0.000 0.843 96 G N 0.162 108.962 108.800 0.000 0.000 2.721 96 G HA2 0.279 4.239 3.960 0.000 0.000 0.218 96 G HA3 0.279 4.239 3.960 0.000 0.000 0.218 96 G C 1.524 176.425 174.900 0.000 0.000 1.265 96 G CA 2.704 47.804 45.100 0.000 0.000 0.796 96 G HN 2.610 nan 8.290 nan 0.000 0.620 97 A N -0.558 122.263 122.820 0.000 0.000 2.360 97 A HA -0.033 4.287 4.320 0.000 0.000 0.289 97 A C -1.348 176.236 177.584 0.000 0.000 1.437 97 A CA 0.626 52.663 52.037 0.000 0.000 0.734 97 A CB -1.888 17.112 19.000 0.000 0.000 1.145 97 A HN 0.641 nan 8.150 nan 0.000 0.374 98 P HA 0.060 nan 4.420 nan 0.000 0.243 98 P C 1.249 178.550 177.300 0.000 0.000 1.134 98 P CA 0.369 63.469 63.100 0.000 0.000 1.109 98 P CB 0.041 31.741 31.700 0.000 0.000 1.140 99 L N 4.015 125.238 121.223 0.000 0.000 1.886 99 L HA -0.187 4.153 4.340 0.000 0.000 0.226 99 L C 2.695 179.566 176.870 0.000 0.000 1.091 99 L CA 1.229 56.069 54.840 0.000 0.000 0.799 99 L CB -0.970 41.089 42.059 0.000 0.000 0.889 99 L HN 0.156 nan 8.230 nan 0.000 0.429 100 I N 0.459 121.030 120.570 0.000 0.000 2.229 100 I HA -0.301 3.869 4.170 0.000 0.000 0.250 100 I C 1.678 177.795 176.117 0.000 0.000 1.096 100 I CA 1.288 62.588 61.300 0.000 0.000 1.358 100 I CB -1.215 36.785 38.000 0.000 0.000 1.047 100 I HN 0.743 nan 8.210 nan 0.000 0.422 101 G N 0.855 109.655 108.800 0.000 0.000 2.402 101 G HA2 -0.303 3.657 3.960 0.000 0.000 0.300 101 G HA3 -0.303 3.657 3.960 0.000 0.000 0.300 101 G C 0.936 175.836 174.900 0.001 0.000 0.987 101 G CA 0.490 45.591 45.100 0.000 0.000 0.881 101 G HN 0.594 nan 8.290 nan 0.000 0.512 102 G N 0.665 109.466 108.800 0.001 0.000 2.942 102 G HA2 0.180 4.140 3.960 0.000 0.000 0.199 102 G HA3 0.180 4.140 3.960 0.000 0.000 0.199 102 G C 1.522 176.423 174.900 0.001 0.000 1.440 102 G CA 0.841 45.941 45.100 0.001 0.000 0.815 102 G HN 1.497 nan 8.290 nan 0.000 0.675 103 G N -0.177 108.624 108.800 0.001 0.000 3.180 103 G HA2 0.402 4.362 3.960 0.000 0.000 0.246 103 G HA3 0.402 4.362 3.960 0.000 0.000 0.246 103 G C -0.322 174.578 174.900 0.001 0.000 0.939 103 G CA -0.113 44.987 45.100 0.001 0.000 1.920 103 G HN 0.293 nan 8.290 nan 0.000 0.612 104 L N 0.494 121.717 121.223 0.001 0.000 2.676 104 L HA 0.176 4.516 4.340 0.000 0.000 0.262 104 L C -0.024 176.846 176.870 0.000 0.000 0.965 104 L CA -0.645 54.196 54.840 0.001 0.000 0.920 104 L CB 2.147 44.206 42.059 0.000 0.000 1.260 104 L HN 0.173 nan 8.230 nan 0.000 0.422 105 S N 2.759 118.459 115.700 0.000 0.000 2.494 105 S HA 0.564 5.034 4.470 0.000 0.000 0.312 105 S C 0.542 175.142 174.600 0.000 0.000 1.121 105 S CA -0.209 57.991 58.200 0.000 0.000 1.068 105 S CB 0.357 63.557 63.200 -0.000 0.000 1.141 105 S HN 0.612 nan 8.310 nan 0.000 0.527 106 A N 0.000 122.820 122.820 0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486