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 1r1u_1_B DATA FIRST_RESID 9 DATA SEQUENCE NTDTLERVTE IFKALGDYNR IRIMELLSVS EASVGHISHQ LNLSQSNVSH DATA SEQUENCE QLKLLKSVHL VKAKRQGQSM IYSLDDIHVA TMLKQAIHHA NHP 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.510 175.510 0.000 0.000 1.280 9 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 9 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 10 T N 0.229 114.784 114.554 0.002 0.000 2.624 10 T HA -0.231 4.119 4.350 -0.001 0.000 0.266 10 T C 0.342 175.044 174.700 0.003 0.000 1.050 10 T CA 2.618 64.720 62.100 0.004 0.000 1.163 10 T CB -0.647 68.224 68.868 0.004 0.000 0.861 10 T HN 0.701 nan 8.240 nan 0.000 0.443 11 D N -0.413 119.986 120.400 -0.001 0.000 2.201 11 D HA 0.036 4.676 4.640 -0.001 0.000 0.209 11 D C 2.334 178.630 176.300 -0.006 0.000 0.961 11 D CA 0.887 54.886 54.000 -0.002 0.000 0.861 11 D CB -0.310 40.489 40.800 -0.002 0.000 0.997 11 D HN 0.235 nan 8.370 nan 0.000 0.486 12 T N 0.926 115.473 114.554 -0.012 0.000 2.653 12 T HA -0.162 4.188 4.350 -0.001 0.000 0.268 12 T C 1.874 176.565 174.700 -0.015 0.000 1.035 12 T CA 0.846 62.934 62.100 -0.020 0.000 1.154 12 T CB -0.292 68.563 68.868 -0.022 0.000 0.862 12 T HN 0.141 nan 8.240 nan 0.000 0.441 13 L N 0.514 121.736 121.223 -0.002 0.000 2.291 13 L HA -0.003 4.337 4.340 -0.001 0.000 0.214 13 L C 2.722 179.601 176.870 0.014 0.000 1.120 13 L CA 0.954 55.800 54.840 0.011 0.000 0.799 13 L CB -0.414 41.657 42.059 0.020 0.000 0.925 13 L HN 0.258 nan 8.230 nan 0.000 0.446 14 E N 0.203 120.408 120.200 0.008 0.000 2.112 14 E HA -0.121 4.229 4.350 -0.001 0.000 0.190 14 E C 2.216 178.817 176.600 0.002 0.000 0.979 14 E CA 0.637 57.044 56.400 0.011 0.000 0.814 14 E CB 0.035 29.741 29.700 0.010 0.000 0.762 14 E HN 0.448 nan 8.360 nan 0.000 0.460 15 R N 0.730 121.225 120.500 -0.008 0.000 2.075 15 R HA -0.099 4.240 4.340 -0.001 0.000 0.232 15 R C 2.628 178.891 176.300 -0.062 0.000 1.126 15 R CA 1.474 57.563 56.100 -0.019 0.000 0.963 15 R CB -0.420 29.872 30.300 -0.012 0.000 0.858 15 R HN 0.160 nan 8.270 nan 0.000 0.435 16 V N -1.679 118.187 119.914 -0.080 0.000 2.548 16 V HA -0.136 3.984 4.120 -0.001 0.000 0.249 16 V C 1.820 177.839 176.094 -0.125 0.000 1.055 16 V CA 2.010 64.199 62.300 -0.184 0.000 1.065 16 V CB -0.717 31.015 31.823 -0.152 0.000 0.681 16 V HN 0.146 nan 8.190 nan 0.000 0.462 17 T N 0.492 115.057 114.554 0.018 0.000 2.720 17 T HA -0.190 4.159 4.350 -0.001 0.000 0.268 17 T C 1.829 176.563 174.700 0.056 0.000 1.037 17 T CA 2.285 64.437 62.100 0.087 0.000 1.144 17 T CB -0.336 68.572 68.868 0.067 0.000 0.864 17 T HN 0.697 nan 8.240 nan 0.000 0.444 18 E N 0.277 120.483 120.200 0.009 0.000 2.072 18 E HA -0.045 4.305 4.350 -0.001 0.000 0.191 18 E C 2.223 178.813 176.600 -0.016 0.000 0.985 18 E CA 0.755 57.157 56.400 0.003 0.000 0.801 18 E CB -0.239 29.458 29.700 -0.006 0.000 0.750 18 E HN 0.461 nan 8.360 nan 0.000 0.452 19 I N 0.462 120.979 120.570 -0.088 0.000 2.118 19 I HA -0.311 3.859 4.170 -0.001 0.000 0.241 19 I C 2.046 178.122 176.117 -0.069 0.000 1.070 19 I CA 1.330 62.538 61.300 -0.153 0.000 1.327 19 I CB -0.249 37.545 38.000 -0.344 0.000 1.034 19 I HN 0.074 nan 8.210 nan 0.000 0.405 20 F N 0.979 120.943 119.950 0.022 0.000 2.234 20 F HA -0.127 4.399 4.527 -0.001 0.000 0.299 20 F C 2.400 178.212 175.800 0.020 0.000 1.087 20 F CA 1.081 59.094 58.000 0.021 0.000 1.340 20 F CB -0.815 38.196 39.000 0.019 0.000 1.031 20 F HN -0.066 nan 8.300 nan 0.000 0.500 21 K N 0.162 120.666 120.400 0.174 0.000 2.032 21 K HA -0.159 4.160 4.320 -0.001 0.000 0.209 21 K C 2.314 178.963 176.600 0.082 0.000 1.048 21 K CA 1.383 57.733 56.287 0.105 0.000 0.927 21 K CB -0.552 31.991 32.500 0.071 0.000 0.712 21 K HN 0.210 nan 8.250 nan 0.000 0.441 22 A N 0.993 123.851 122.820 0.064 0.000 2.019 22 A HA -0.119 4.201 4.320 -0.001 0.000 0.219 22 A C 1.957 179.577 177.584 0.060 0.000 1.164 22 A CA 1.284 53.347 52.037 0.044 0.000 0.644 22 A CB -0.434 18.575 19.000 0.015 0.000 0.805 22 A HN 0.193 nan 8.150 nan 0.000 0.449 23 L N -0.867 120.414 121.223 0.098 0.000 2.509 23 L HA 0.093 4.432 4.340 -0.001 0.000 0.222 23 L C 1.834 178.763 176.870 0.097 0.000 1.123 23 L CA 0.238 55.142 54.840 0.106 0.000 0.856 23 L CB -0.061 42.099 42.059 0.168 0.000 0.985 23 L HN 0.428 nan 8.230 nan 0.000 0.456 24 G N 0.535 109.393 108.800 0.096 0.000 3.180 24 G HA2 0.097 4.057 3.960 -0.001 0.000 0.252 24 G HA3 0.097 4.057 3.960 -0.001 0.000 0.252 24 G C -0.803 174.142 174.900 0.075 0.000 0.871 24 G CA 0.204 45.351 45.100 0.079 0.000 1.979 24 G HN 0.311 nan 8.290 nan 0.000 0.624 25 D N -1.212 119.237 120.400 0.082 0.000 2.871 25 D HA 0.113 4.752 4.640 -0.001 0.000 0.209 25 D C 0.541 176.915 176.300 0.123 0.000 1.292 25 D CA -0.767 53.292 54.000 0.099 0.000 0.869 25 D CB 0.615 41.463 40.800 0.080 0.000 1.663 25 D HN -0.022 nan 8.370 nan 0.000 0.557 26 Y N 3.985 124.293 120.300 0.014 0.000 2.069 26 Y HA -0.259 4.290 4.550 -0.000 0.000 0.278 26 Y C 1.491 177.395 175.900 0.007 0.000 1.175 26 Y CA 2.057 60.163 58.100 0.009 0.000 1.134 26 Y CB -0.052 38.409 38.460 0.002 0.000 0.965 26 Y HN 0.479 nan 8.280 nan 0.000 0.498 27 N N -0.019 118.760 118.700 0.132 0.000 2.270 27 N HA -0.089 4.650 4.740 -0.001 0.000 0.181 27 N C 1.818 177.311 175.510 -0.028 0.000 1.016 27 N CA 1.200 54.262 53.050 0.020 0.000 0.870 27 N CB -0.312 38.224 38.487 0.082 0.000 0.979 27 N HN 0.451 nan 8.380 nan 0.000 0.431 28 R N 0.351 120.852 120.500 0.003 0.000 2.115 28 R HA 0.093 4.432 4.340 -0.001 0.000 0.230 28 R C 1.887 178.171 176.300 -0.027 0.000 1.111 28 R CA 0.570 56.666 56.100 -0.008 0.000 0.976 28 R CB -0.032 30.277 30.300 0.015 0.000 0.870 28 R HN 0.198 nan 8.270 nan 0.000 0.445 29 I N 0.774 121.316 120.570 -0.046 0.000 2.252 29 I HA -0.219 3.951 4.170 -0.001 0.000 0.245 29 I C 2.284 178.335 176.117 -0.109 0.000 1.102 29 I CA 1.299 62.562 61.300 -0.063 0.000 1.385 29 I CB -0.686 37.273 38.000 -0.069 0.000 1.064 29 I HN 0.186 nan 8.210 nan 0.000 0.414 30 R N 0.766 121.152 120.500 -0.190 0.000 2.091 30 R HA -0.142 4.198 4.340 -0.001 0.000 0.238 30 R C 2.302 178.543 176.300 -0.098 0.000 1.136 30 R CA 1.359 57.349 56.100 -0.183 0.000 0.959 30 R CB -0.419 29.734 30.300 -0.245 0.000 0.856 30 R HN 0.348 nan 8.270 nan 0.000 0.437 31 I N 0.656 121.180 120.570 -0.076 0.000 2.179 31 I HA -0.292 3.878 4.170 -0.001 0.000 0.242 31 I C 2.522 178.625 176.117 -0.023 0.000 1.088 31 I CA 1.108 62.379 61.300 -0.048 0.000 1.357 31 I CB -0.243 37.726 38.000 -0.051 0.000 1.051 31 I HN 0.126 nan 8.210 nan 0.000 0.409 32 M N -0.041 119.548 119.600 -0.018 0.000 2.108 32 M HA -0.231 4.249 4.480 -0.001 0.000 0.261 32 M C 2.291 178.596 176.300 0.008 0.000 1.066 32 M CA 1.666 56.969 55.300 0.004 0.000 1.107 32 M CB -1.270 31.338 32.600 0.013 0.000 1.356 32 M HN 0.290 nan 8.290 nan 0.000 0.406 33 E N 0.601 120.795 120.200 -0.009 0.000 2.077 33 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 33 E C 2.071 178.675 176.600 0.006 0.000 0.989 33 E CA 1.075 57.473 56.400 -0.003 0.000 0.800 33 E CB -0.208 29.477 29.700 -0.024 0.000 0.746 33 E HN 0.347 nan 8.360 nan 0.000 0.452 34 L N 0.796 122.020 121.223 0.000 0.000 2.056 34 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 34 L C 2.308 179.209 176.870 0.052 0.000 1.078 34 L CA 1.243 56.097 54.840 0.023 0.000 0.749 34 L CB -0.761 41.303 42.059 0.007 0.000 0.901 34 L HN 0.136 nan 8.230 nan 0.000 0.433 35 L N -0.200 121.052 121.223 0.048 0.000 2.127 35 L HA -0.160 4.180 4.340 -0.001 0.000 0.211 35 L C 2.866 179.766 176.870 0.049 0.000 1.089 35 L CA 1.942 56.819 54.840 0.062 0.000 0.757 35 L CB -1.652 40.445 42.059 0.064 0.000 0.899 35 L HN 0.634 nan 8.230 nan 0.000 0.434 36 S N -1.824 113.899 115.700 0.038 0.000 2.447 36 S HA -0.094 4.376 4.470 -0.001 0.000 0.233 36 S C 1.956 176.574 174.600 0.030 0.000 1.006 36 S CA 1.056 59.275 58.200 0.031 0.000 0.957 36 S CB -0.502 62.716 63.200 0.030 0.000 0.773 36 S HN 0.172 nan 8.310 nan 0.000 0.507 37 V N 1.265 121.201 119.914 0.036 0.000 2.346 37 V HA 0.143 4.263 4.120 -0.001 0.000 0.244 37 V C 1.275 177.391 176.094 0.037 0.000 1.037 37 V CA 1.286 63.609 62.300 0.038 0.000 1.029 37 V CB -0.654 31.198 31.823 0.049 0.000 0.663 37 V HN 0.860 nan 8.190 nan 0.000 0.454 38 S N -0.712 115.017 115.700 0.048 0.000 2.552 38 S HA 0.328 4.797 4.470 -0.001 0.000 0.272 38 S C -0.878 173.753 174.600 0.051 0.000 1.150 38 S CA -0.867 57.355 58.200 0.036 0.000 0.849 38 S CB 1.508 64.719 63.200 0.017 0.000 1.113 38 S HN 0.586 nan 8.310 nan 0.000 0.458 39 E N 1.667 121.889 120.200 0.037 0.000 2.436 39 E HA 0.511 4.860 4.350 -0.001 0.000 0.262 39 E C 0.036 176.674 176.600 0.064 0.000 1.063 39 E CA -0.511 55.920 56.400 0.053 0.000 0.944 39 E CB 0.490 30.206 29.700 0.028 0.000 0.950 39 E HN 1.214 nan 8.360 nan 0.000 0.444 40 A N 1.849 124.739 122.820 0.117 0.000 2.594 40 A HA 0.438 4.757 4.320 -0.001 0.000 0.296 40 A C -0.510 177.198 177.584 0.208 0.000 1.061 40 A CA -0.497 51.632 52.037 0.153 0.000 0.689 40 A CB 1.472 20.634 19.000 0.269 0.000 1.280 40 A HN 0.789 nan 8.150 nan 0.000 0.406 41 S N 0.582 116.392 115.700 0.184 0.000 2.603 41 S HA 0.385 4.855 4.470 -0.001 0.000 0.268 41 S C 1.258 175.979 174.600 0.201 0.000 1.317 41 S CA 0.036 58.357 58.200 0.202 0.000 1.012 41 S CB 0.964 64.243 63.200 0.132 0.000 0.926 41 S HN 1.300 nan 8.310 nan 0.000 0.539 42 V N 2.850 122.872 119.914 0.180 0.000 2.278 42 V HA -0.202 3.918 4.120 -0.001 0.000 0.251 42 V C 2.746 178.888 176.094 0.080 0.000 1.062 42 V CA 2.575 64.923 62.300 0.080 0.000 1.038 42 V CB -1.790 30.069 31.823 0.061 0.000 0.646 42 V HN 1.086 nan 8.190 nan 0.000 0.447 43 G N -1.465 107.396 108.800 0.102 0.000 2.422 43 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.218 43 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.218 43 G C 1.442 176.424 174.900 0.136 0.000 1.146 43 G CA 1.235 46.394 45.100 0.099 0.000 0.769 43 G HN 0.675 nan 8.290 nan 0.000 0.547 44 H N 0.613 119.721 119.070 0.064 0.000 2.357 44 H HA 0.111 4.667 4.556 -0.001 0.000 0.301 44 H C 2.485 177.864 175.328 0.085 0.000 1.082 44 H CA 1.300 57.395 56.048 0.077 0.000 1.342 44 H CB -0.197 29.599 29.762 0.057 0.000 1.389 44 H HN 0.329 nan 8.280 nan 0.000 0.511 45 I N -0.513 120.062 120.570 0.008 0.000 2.163 45 I HA -0.319 3.851 4.170 -0.001 0.000 0.243 45 I C 2.748 178.809 176.117 -0.093 0.000 1.085 45 I CA 1.589 62.841 61.300 -0.080 0.000 1.347 45 I CB -0.588 37.399 38.000 -0.022 0.000 1.044 45 I HN 0.331 nan 8.210 nan 0.000 0.408 46 S N -0.038 115.644 115.700 -0.031 0.000 2.370 46 S HA -0.335 4.135 4.470 -0.001 0.000 0.226 46 S C 2.172 176.755 174.600 -0.030 0.000 1.033 46 S CA 2.056 60.245 58.200 -0.018 0.000 1.011 46 S CB -0.426 62.785 63.200 0.018 0.000 0.852 46 S HN 0.583 nan 8.310 nan 0.000 0.457 47 H N 0.200 119.217 119.070 -0.088 0.000 2.326 47 H HA 0.073 4.629 4.556 -0.001 0.000 0.301 47 H C 2.315 177.574 175.328 -0.115 0.000 1.081 47 H CA 2.197 58.198 56.048 -0.078 0.000 1.334 47 H CB -0.422 29.312 29.762 -0.047 0.000 1.385 47 H HN 0.344 nan 8.280 nan 0.000 0.504 48 Q N -0.032 119.646 119.800 -0.204 0.000 2.119 48 Q HA 0.038 4.377 4.340 -0.001 0.000 0.201 48 Q C 1.774 177.672 176.000 -0.171 0.000 0.972 48 Q CA 1.258 56.929 55.803 -0.220 0.000 0.847 48 Q CB 0.101 28.665 28.738 -0.290 0.000 0.903 48 Q HN 0.550 nan 8.270 nan 0.000 0.433 49 L N -0.017 121.119 121.223 -0.145 0.000 2.607 49 L HA 0.186 4.526 4.340 -0.001 0.000 0.228 49 L C 0.296 177.117 176.870 -0.081 0.000 1.123 49 L CA -0.110 54.670 54.840 -0.099 0.000 0.890 49 L CB -0.311 41.699 42.059 -0.083 0.000 1.103 49 L HN 0.372 nan 8.230 nan 0.000 0.468 50 N N 1.744 120.378 118.700 -0.111 0.000 2.688 50 N HA -0.194 4.546 4.740 -0.001 0.000 0.258 50 N C -0.932 174.551 175.510 -0.044 0.000 1.016 50 N CA 0.063 53.060 53.050 -0.087 0.000 0.747 50 N CB -0.573 37.864 38.487 -0.083 0.000 0.895 50 N HN 0.316 nan 8.380 nan 0.000 0.543 51 L N 1.145 122.344 121.223 -0.039 0.000 2.381 51 L HA 0.397 4.736 4.340 -0.001 0.000 0.268 51 L C 0.706 177.568 176.870 -0.014 0.000 0.997 51 L CA -0.925 53.903 54.840 -0.020 0.000 0.818 51 L CB 1.880 43.928 42.059 -0.018 0.000 1.310 51 L HN 0.272 nan 8.230 nan 0.000 0.416 52 S N 0.852 116.548 115.700 -0.006 0.000 2.568 52 S HA 0.065 4.534 4.470 -0.001 0.000 0.282 52 S C 0.704 175.306 174.600 0.003 0.000 1.338 52 S CA -0.324 57.877 58.200 0.000 0.000 1.045 52 S CB 1.123 64.323 63.200 -0.000 0.000 0.873 52 S HN 0.740 nan 8.310 nan 0.000 0.516 53 Q N 1.824 121.631 119.800 0.011 0.000 2.096 53 Q HA -0.155 4.184 4.340 -0.001 0.000 0.204 53 Q C 2.600 178.608 176.000 0.013 0.000 0.982 53 Q CA 1.895 57.706 55.803 0.013 0.000 0.850 53 Q CB -0.510 28.243 28.738 0.025 0.000 0.901 53 Q HN 1.053 nan 8.270 nan 0.000 0.422 54 S N 1.124 116.834 115.700 0.016 0.000 2.370 54 S HA -0.240 4.230 4.470 -0.001 0.000 0.226 54 S C 1.734 176.354 174.600 0.034 0.000 1.033 54 S CA 1.569 59.783 58.200 0.023 0.000 1.011 54 S CB -0.449 62.760 63.200 0.014 0.000 0.852 54 S HN 0.309 nan 8.310 nan 0.000 0.457 55 N N 1.709 120.421 118.700 0.020 0.000 2.058 55 N HA -0.067 4.672 4.740 -0.001 0.000 0.191 55 N C 1.669 177.206 175.510 0.045 0.000 1.037 55 N CA 1.726 54.795 53.050 0.033 0.000 0.848 55 N CB -0.992 37.502 38.487 0.010 0.000 1.021 55 N HN 0.311 nan 8.380 nan 0.000 0.422 56 V N 0.371 120.287 119.914 0.003 0.000 2.250 56 V HA -0.276 3.844 4.120 -0.001 0.000 0.250 56 V C 2.398 178.446 176.094 -0.077 0.000 1.060 56 V CA 2.150 64.425 62.300 -0.042 0.000 1.030 56 V CB -0.941 30.849 31.823 -0.055 0.000 0.643 56 V HN 0.352 nan 8.190 nan 0.000 0.445 57 S N -1.393 114.276 115.700 -0.051 0.000 2.370 57 S HA -0.281 4.188 4.470 -0.001 0.000 0.226 57 S C 1.910 176.484 174.600 -0.043 0.000 1.033 57 S CA 1.938 60.099 58.200 -0.067 0.000 1.011 57 S CB -0.506 62.691 63.200 -0.004 0.000 0.852 57 S HN 0.839 nan 8.310 nan 0.000 0.457 58 H N 1.571 120.610 119.070 -0.051 0.000 2.352 58 H HA -0.054 4.502 4.556 -0.001 0.000 0.299 58 H C 2.204 177.505 175.328 -0.045 0.000 1.097 58 H CA 1.806 57.832 56.048 -0.036 0.000 1.311 58 H CB -0.038 29.710 29.762 -0.023 0.000 1.377 58 H HN 0.220 nan 8.280 nan 0.000 0.504 59 Q N 0.027 119.811 119.800 -0.028 0.000 2.172 59 Q HA -0.044 4.295 4.340 -0.001 0.000 0.200 59 Q C 2.642 178.566 176.000 -0.128 0.000 0.964 59 Q CA 0.789 56.554 55.803 -0.062 0.000 0.855 59 Q CB -0.037 28.701 28.738 -0.000 0.000 0.918 59 Q HN 0.528 nan 8.270 nan 0.000 0.444 60 L N 0.705 121.825 121.223 -0.172 0.000 2.109 60 L HA -0.130 4.210 4.340 -0.001 0.000 0.207 60 L C 2.565 179.353 176.870 -0.137 0.000 1.086 60 L CA 1.105 55.812 54.840 -0.222 0.000 0.760 60 L CB -0.312 41.436 42.059 -0.518 0.000 0.910 60 L HN 0.175 nan 8.230 nan 0.000 0.437 61 K N 0.435 120.747 120.400 -0.146 0.000 2.097 61 K HA -0.219 4.100 4.320 -0.001 0.000 0.205 61 K C 2.147 178.663 176.600 -0.141 0.000 1.050 61 K CA 1.159 57.377 56.287 -0.115 0.000 0.938 61 K CB -0.069 32.352 32.500 -0.130 0.000 0.718 61 K HN 0.069 nan 8.250 nan 0.000 0.442 62 L N 1.600 122.705 121.223 -0.197 0.000 1.994 62 L HA -0.090 4.250 4.340 -0.001 0.000 0.208 62 L C 1.935 178.746 176.870 -0.099 0.000 1.071 62 L CA 1.593 56.339 54.840 -0.158 0.000 0.745 62 L CB -0.558 41.395 42.059 -0.176 0.000 0.892 62 L HN 0.255 nan 8.230 nan 0.000 0.431 63 L N -0.342 120.833 121.223 -0.080 0.000 2.079 63 L HA -0.252 4.087 4.340 -0.001 0.000 0.210 63 L C 2.655 179.499 176.870 -0.044 0.000 1.081 63 L CA 1.848 56.661 54.840 -0.046 0.000 0.752 63 L CB -0.645 41.396 42.059 -0.030 0.000 0.896 63 L HN 0.365 nan 8.230 nan 0.000 0.433 64 K N 0.120 120.494 120.400 -0.045 0.000 2.103 64 K HA -0.144 4.176 4.320 -0.001 0.000 0.204 64 K C 2.363 178.865 176.600 -0.163 0.000 1.052 64 K CA 1.297 57.562 56.287 -0.038 0.000 0.945 64 K CB 0.017 32.535 32.500 0.029 0.000 0.722 64 K HN 0.304 nan 8.250 nan 0.000 0.443 65 S N 0.303 115.902 115.700 -0.168 0.000 2.419 65 S HA -0.100 4.370 4.470 -0.001 0.000 0.233 65 S C 1.636 176.043 174.600 -0.322 0.000 1.016 65 S CA 1.079 59.141 58.200 -0.231 0.000 0.974 65 S CB -0.358 62.758 63.200 -0.141 0.000 0.786 65 S HN 0.235 nan 8.310 nan 0.000 0.492 66 V N -2.615 117.167 119.914 -0.220 0.000 3.271 66 V HA 0.473 4.592 4.120 -0.001 0.000 0.327 66 V C 0.217 176.295 176.094 -0.026 0.000 1.389 66 V CA -0.198 62.022 62.300 -0.134 0.000 1.156 66 V CB -2.149 29.642 31.823 -0.054 0.000 1.103 66 V HN 0.599 nan 8.190 nan 0.000 0.453 67 H N -1.022 118.042 119.070 -0.010 0.000 2.839 67 H HA -0.153 4.403 4.556 -0.001 0.000 0.298 67 H C 0.845 176.174 175.328 0.001 0.000 1.224 67 H CA 0.977 57.024 56.048 -0.002 0.000 1.144 67 H CB -1.860 27.898 29.762 -0.008 0.000 1.372 67 H HN 0.491 nan 8.280 nan 0.000 0.408 68 L N -0.391 120.877 121.223 0.075 0.000 2.463 68 L HA 0.179 4.519 4.340 -0.001 0.000 0.219 68 L C 0.794 177.701 176.870 0.063 0.000 1.088 68 L CA 0.664 55.537 54.840 0.055 0.000 0.849 68 L CB 0.627 42.701 42.059 0.026 0.000 1.012 68 L HN 0.255 nan 8.230 nan 0.000 0.468 69 V N -2.559 117.399 119.914 0.073 0.000 2.925 69 V HA 0.539 4.658 4.120 -0.001 0.000 0.311 69 V C -0.867 175.298 176.094 0.118 0.000 1.104 69 V CA -0.879 61.483 62.300 0.103 0.000 0.954 69 V CB 1.942 33.842 31.823 0.129 0.000 1.022 69 V HN 0.196 nan 8.190 nan 0.000 0.427 70 K N 2.838 123.302 120.400 0.107 0.000 2.352 70 K HA 0.991 5.310 4.320 -0.001 0.000 0.240 70 K C -0.742 175.838 176.600 -0.033 0.000 1.017 70 K CA -0.631 55.690 56.287 0.057 0.000 0.851 70 K CB 2.564 35.080 32.500 0.028 0.000 1.261 70 K HN 1.394 nan 8.250 nan 0.000 0.451 71 A N 1.056 123.783 122.820 -0.155 0.000 2.393 71 A HA 0.556 4.876 4.320 -0.001 0.000 0.306 71 A C -1.438 176.002 177.584 -0.240 0.000 1.050 71 A CA -0.780 51.005 52.037 -0.421 0.000 0.724 71 A CB 1.476 20.134 19.000 -0.570 0.000 1.248 71 A HN 0.751 nan 8.150 nan 0.000 0.424 72 K N 2.338 122.597 120.400 -0.235 0.000 2.535 72 K HA 0.391 4.711 4.320 -0.001 0.000 0.250 72 K C -0.554 175.975 176.600 -0.119 0.000 0.948 72 K CA -0.619 55.588 56.287 -0.133 0.000 0.796 72 K CB 1.549 33.996 32.500 -0.090 0.000 1.216 72 K HN 0.825 nan 8.250 nan 0.000 0.432 73 R N 2.381 122.829 120.500 -0.086 0.000 2.679 73 R HA -0.026 4.314 4.340 -0.001 0.000 0.268 73 R C -0.806 175.464 176.300 -0.049 0.000 1.044 73 R CA 0.448 56.510 56.100 -0.063 0.000 1.105 73 R CB 0.666 30.940 30.300 -0.044 0.000 0.989 73 R HN 0.597 nan 8.270 nan 0.000 0.447 74 Q N 2.370 122.147 119.800 -0.039 0.000 2.878 74 Q HA 0.251 4.591 4.340 -0.001 0.000 0.232 74 Q C 0.004 175.992 176.000 -0.021 0.000 0.893 74 Q CA 0.516 56.301 55.803 -0.029 0.000 0.742 74 Q CB 1.158 29.878 28.738 -0.030 0.000 1.354 74 Q HN 0.904 nan 8.270 nan 0.000 0.466 75 G N 2.459 111.248 108.800 -0.017 0.000 2.677 75 G HA2 -0.441 3.518 3.960 -0.001 0.000 0.321 75 G HA3 -0.441 3.518 3.960 -0.001 0.000 0.321 75 G C 0.713 175.607 174.900 -0.010 0.000 1.181 75 G CA 0.712 45.804 45.100 -0.012 0.000 0.965 75 G HN 0.566 nan 8.290 nan 0.000 0.548 76 Q N 0.210 120.006 119.800 -0.006 0.000 2.376 76 Q HA 0.424 4.764 4.340 -0.001 0.000 0.206 76 Q C 1.481 177.483 176.000 0.004 0.000 0.921 76 Q CA 0.872 56.675 55.803 -0.000 0.000 0.911 76 Q CB 0.421 29.160 28.738 0.003 0.000 1.032 76 Q HN 0.467 nan 8.270 nan 0.000 0.510 77 S N -0.869 114.833 115.700 0.002 0.000 2.745 77 S HA 0.565 5.035 4.470 -0.001 0.000 0.306 77 S C -1.057 173.537 174.600 -0.010 0.000 1.137 77 S CA -0.761 57.447 58.200 0.013 0.000 0.900 77 S CB 1.070 64.291 63.200 0.034 0.000 1.176 77 S HN -0.017 nan 8.310 nan 0.000 0.520 78 M N 2.921 122.518 119.600 -0.006 0.000 2.180 78 M HA 0.477 4.957 4.480 -0.001 0.000 0.350 78 M C -1.026 175.205 176.300 -0.115 0.000 1.125 78 M CA -0.578 54.662 55.300 -0.100 0.000 1.031 78 M CB 1.048 33.583 32.600 -0.108 0.000 1.623 78 M HN 0.485 nan 8.290 nan 0.000 0.451 79 I N 4.237 124.696 120.570 -0.184 0.000 2.336 79 I HA 0.302 4.471 4.170 -0.001 0.000 0.292 79 I C -0.513 175.461 176.117 -0.238 0.000 0.991 79 I CA -0.688 60.549 61.300 -0.105 0.000 1.227 79 I CB 0.581 38.552 38.000 -0.049 0.000 1.366 79 I HN 0.535 nan 8.210 nan 0.000 0.466 80 Y N 3.909 124.221 120.300 0.020 0.000 2.352 80 Y HA 0.514 5.063 4.550 -0.000 0.000 0.326 80 Y C 0.779 176.691 175.900 0.019 0.000 1.166 80 Y CA -0.167 57.944 58.100 0.019 0.000 1.182 80 Y CB 1.726 40.199 38.460 0.021 0.000 1.216 80 Y HN 0.621 nan 8.280 nan 0.000 0.474 81 S N 1.637 117.425 115.700 0.146 0.000 2.550 81 S HA 0.514 4.983 4.470 -0.001 0.000 0.270 81 S C -1.559 173.092 174.600 0.086 0.000 1.145 81 S CA -1.053 57.201 58.200 0.089 0.000 0.852 81 S CB 1.091 64.314 63.200 0.037 0.000 1.119 81 S HN 0.376 nan 8.310 nan 0.000 0.465 82 L N 2.423 123.684 121.223 0.064 0.000 2.529 82 L HA 0.165 4.504 4.340 -0.001 0.000 0.287 82 L C 1.664 178.559 176.870 0.042 0.000 1.241 82 L CA 0.633 55.504 54.840 0.051 0.000 0.857 82 L CB -0.176 41.905 42.059 0.037 0.000 1.113 82 L HN 1.057 nan 8.230 nan 0.000 0.504 83 D N 0.123 120.553 120.400 0.049 0.000 2.084 83 D HA -0.089 4.551 4.640 -0.001 0.000 0.196 83 D C 0.143 176.456 176.300 0.021 0.000 0.985 83 D CA 1.764 55.793 54.000 0.049 0.000 0.826 83 D CB 0.392 41.236 40.800 0.073 0.000 0.978 83 D HN 0.797 nan 8.370 nan 0.000 0.456 84 D N -2.198 118.205 120.400 0.006 0.000 2.768 84 D HA 0.007 4.647 4.640 -0.001 0.000 0.327 84 D C 0.682 176.916 176.300 -0.109 0.000 1.302 84 D CA -0.701 53.266 54.000 -0.054 0.000 0.897 84 D CB -0.165 40.604 40.800 -0.053 0.000 1.420 84 D HN 0.060 nan 8.370 nan 0.000 0.494 85 I N -0.158 120.268 120.570 -0.240 0.000 2.454 85 I HA -0.214 3.955 4.170 -0.001 0.000 0.254 85 I C 1.472 177.461 176.117 -0.212 0.000 1.156 85 I CA 1.272 62.432 61.300 -0.233 0.000 1.433 85 I CB -0.126 37.706 38.000 -0.280 0.000 1.082 85 I HN 0.366 nan 8.210 nan 0.000 0.432 86 H N -0.946 118.129 119.070 0.008 0.000 2.357 86 H HA -0.112 4.444 4.556 -0.001 0.000 0.301 86 H C 2.251 177.588 175.328 0.016 0.000 1.082 86 H CA 1.602 57.655 56.048 0.009 0.000 1.342 86 H CB -0.259 29.501 29.762 -0.003 0.000 1.389 86 H HN 0.187 nan 8.280 nan 0.000 0.511 87 V N 0.889 120.860 119.914 0.094 0.000 2.323 87 V HA -0.225 3.895 4.120 -0.001 0.000 0.244 87 V C 2.618 178.745 176.094 0.055 0.000 1.041 87 V CA 1.553 63.894 62.300 0.068 0.000 1.025 87 V CB -0.879 30.976 31.823 0.053 0.000 0.656 87 V HN 0.587 nan 8.190 nan 0.000 0.451 88 A N -0.238 122.599 122.820 0.029 0.000 1.908 88 A HA -0.247 4.072 4.320 -0.001 0.000 0.218 88 A C 2.389 179.996 177.584 0.039 0.000 1.181 88 A CA 2.662 54.715 52.037 0.026 0.000 0.627 88 A CB -0.973 18.028 19.000 0.002 0.000 0.818 88 A HN 0.510 nan 8.150 nan 0.000 0.445 89 T N -0.340 114.238 114.554 0.040 0.000 2.777 89 T HA -0.127 4.223 4.350 -0.001 0.000 0.266 89 T C 1.939 176.687 174.700 0.080 0.000 1.040 89 T CA 1.466 63.599 62.100 0.055 0.000 1.141 89 T CB -0.282 68.620 68.868 0.056 0.000 0.868 89 T HN 0.547 nan 8.240 nan 0.000 0.444 90 M N 0.624 120.282 119.600 0.096 0.000 2.080 90 M HA -0.096 4.383 4.480 -0.001 0.000 0.260 90 M C 2.227 178.598 176.300 0.120 0.000 1.068 90 M CA 1.698 57.071 55.300 0.122 0.000 1.109 90 M CB -0.334 32.348 32.600 0.137 0.000 1.342 90 M HN 0.237 nan 8.290 nan 0.000 0.405 91 L N 0.831 122.114 121.223 0.101 0.000 2.017 91 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 91 L C 2.248 179.172 176.870 0.091 0.000 1.073 91 L CA 1.932 56.828 54.840 0.093 0.000 0.745 91 L CB -0.481 41.620 42.059 0.071 0.000 0.894 91 L HN 0.259 nan 8.230 nan 0.000 0.432 92 K N -1.272 119.178 120.400 0.083 0.000 2.155 92 K HA -0.119 4.200 4.320 -0.001 0.000 0.203 92 K C 2.092 178.772 176.600 0.133 0.000 1.052 92 K CA 0.991 57.333 56.287 0.091 0.000 0.948 92 K CB -0.074 32.464 32.500 0.063 0.000 0.728 92 K HN 0.404 nan 8.250 nan 0.000 0.448 93 Q N 0.111 119.988 119.800 0.128 0.000 2.123 93 Q HA -0.044 4.295 4.340 -0.001 0.000 0.199 93 Q C 2.239 178.345 176.000 0.178 0.000 0.966 93 Q CA 1.219 57.120 55.803 0.163 0.000 0.845 93 Q CB -0.114 28.694 28.738 0.117 0.000 0.907 93 Q HN 0.289 nan 8.270 nan 0.000 0.439 94 A N 1.181 124.082 122.820 0.136 0.000 1.908 94 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 94 A C 2.138 179.807 177.584 0.141 0.000 1.181 94 A CA 1.178 53.291 52.037 0.128 0.000 0.627 94 A CB -0.688 18.372 19.000 0.102 0.000 0.818 94 A HN 0.289 nan 8.150 nan 0.000 0.445 95 I N -1.467 119.180 120.570 0.128 0.000 2.252 95 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 95 I C 2.540 178.739 176.117 0.136 0.000 1.102 95 I CA 1.759 63.122 61.300 0.106 0.000 1.385 95 I CB -0.461 37.592 38.000 0.090 0.000 1.064 95 I HN 0.567 nan 8.210 nan 0.000 0.414 96 H N 0.378 119.521 119.070 0.120 0.000 2.319 96 H HA -0.274 4.281 4.556 -0.001 0.000 0.299 96 H C 2.340 177.813 175.328 0.241 0.000 1.092 96 H CA 2.193 58.353 56.048 0.186 0.000 1.302 96 H CB -0.426 29.436 29.762 0.166 0.000 1.373 96 H HN 0.332 nan 8.280 nan 0.000 0.497 97 H N -0.277 118.727 119.070 -0.110 0.000 2.352 97 H HA -0.114 4.441 4.556 -0.001 0.000 0.299 97 H C 2.073 177.355 175.328 -0.077 0.000 1.097 97 H CA 1.330 57.300 56.048 -0.130 0.000 1.311 97 H CB -0.136 29.598 29.762 -0.046 0.000 1.377 97 H HN 0.533 nan 8.280 nan 0.000 0.504 98 A N 0.649 123.427 122.820 -0.069 0.000 1.972 98 A HA -0.176 4.143 4.320 -0.001 0.000 0.219 98 A C 2.251 179.746 177.584 -0.147 0.000 1.169 98 A CA 1.443 53.414 52.037 -0.110 0.000 0.635 98 A CB -0.692 18.297 19.000 -0.018 0.000 0.810 98 A HN 0.619 nan 8.150 nan 0.000 0.446 99 N N -1.725 116.885 118.700 -0.151 0.000 2.396 99 N HA -0.071 4.669 4.740 -0.001 0.000 0.180 99 N C 0.139 175.419 175.510 -0.383 0.000 1.028 99 N CA 0.177 53.078 53.050 -0.248 0.000 0.893 99 N CB 0.043 38.376 38.487 -0.257 0.000 0.967 99 N HN 0.530 nan 8.380 nan 0.000 0.440 100 H N 0.188 119.133 119.070 -0.208 0.000 2.693 100 H HA 0.336 4.892 4.556 -0.001 0.000 0.348 100 H C -1.499 173.728 175.328 -0.169 0.000 1.222 100 H CA -1.359 54.578 56.048 -0.185 0.000 1.270 100 H CB 0.396 30.001 29.762 -0.262 0.000 1.798 100 H HN 0.074 nan 8.280 nan 0.000 0.592 101 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P CA 0.000 63.107 63.100 0.011 0.000 0.800 101 P CB 0.000 31.722 31.700 0.037 0.000 0.726