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 1r1v_1_B DATA FIRST_RESID 9 DATA SEQUENCE NTDTLERVTE IFKALGDYNR IRIMELLSVS EASVGHISHQ LNLSQSNVSH DATA SEQUENCE QLKLLKSVHL VKAKRQGQSM IYSLDDIHVA TMLKQAIHHA NHPKES 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 0.000 175.512 175.510 0.004 0.000 1.280 9 N CA 0.000 53.050 53.050 0.000 0.000 0.885 9 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 10 T N 1.624 116.181 114.554 0.005 0.000 2.597 10 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 10 T C 0.769 175.474 174.700 0.009 0.000 1.053 10 T CA 2.521 64.625 62.100 0.008 0.000 1.165 10 T CB -0.271 68.601 68.868 0.007 0.000 0.863 10 T HN 0.602 nan 8.240 nan 0.000 0.427 11 D N -0.203 120.200 120.400 0.006 0.000 2.312 11 D HA 0.056 4.696 4.640 -0.000 0.000 0.211 11 D C 2.264 178.566 176.300 0.004 0.000 0.964 11 D CA 0.823 54.827 54.000 0.006 0.000 0.877 11 D CB -0.266 40.536 40.800 0.005 0.000 0.924 11 D HN 0.381 nan 8.370 nan 0.000 0.515 12 T N 0.226 114.781 114.554 0.001 0.000 2.788 12 T HA -0.049 4.301 4.350 -0.000 0.000 0.268 12 T C 1.883 176.584 174.700 0.002 0.000 1.044 12 T CA 0.638 62.736 62.100 -0.004 0.000 1.139 12 T CB -0.075 68.788 68.868 -0.008 0.000 0.867 12 T HN 0.173 nan 8.240 nan 0.000 0.454 13 L N 0.551 121.782 121.223 0.013 0.000 2.240 13 L HA 0.012 4.352 4.340 -0.000 0.000 0.211 13 L C 2.759 179.648 176.870 0.031 0.000 1.106 13 L CA 0.889 55.746 54.840 0.029 0.000 0.793 13 L CB -0.445 41.634 42.059 0.032 0.000 0.927 13 L HN 0.189 nan 8.230 nan 0.000 0.446 14 E N 0.659 120.872 120.200 0.020 0.000 2.072 14 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 14 E C 2.276 178.883 176.600 0.012 0.000 0.985 14 E CA 1.011 57.423 56.400 0.020 0.000 0.801 14 E CB -0.079 29.629 29.700 0.015 0.000 0.750 14 E HN 0.484 nan 8.360 nan 0.000 0.452 15 R N 0.446 120.948 120.500 0.003 0.000 2.096 15 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 15 R C 2.488 178.765 176.300 -0.038 0.000 1.127 15 R CA 1.064 57.159 56.100 -0.008 0.000 0.968 15 R CB -0.359 29.939 30.300 -0.004 0.000 0.861 15 R HN 0.003 nan 8.270 nan 0.000 0.440 16 V N 0.535 120.425 119.914 -0.039 0.000 2.515 16 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 16 V C 2.040 178.105 176.094 -0.048 0.000 1.058 16 V CA 1.996 64.237 62.300 -0.098 0.000 1.064 16 V CB -0.481 31.333 31.823 -0.016 0.000 0.675 16 V HN 0.395 nan 8.190 nan 0.000 0.461 17 T N -0.416 114.168 114.554 0.051 0.000 2.708 17 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 17 T C 1.903 176.643 174.700 0.067 0.000 1.037 17 T CA 1.389 63.555 62.100 0.111 0.000 1.146 17 T CB -0.227 68.687 68.868 0.077 0.000 0.865 17 T HN 0.434 nan 8.240 nan 0.000 0.435 18 E N 0.825 121.031 120.200 0.010 0.000 2.110 18 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 18 E C 2.237 178.812 176.600 -0.042 0.000 0.988 18 E CA 0.625 57.020 56.400 -0.007 0.000 0.804 18 E CB -0.402 29.287 29.700 -0.018 0.000 0.745 18 E HN 0.520 nan 8.360 nan 0.000 0.458 19 I N 0.181 120.676 120.570 -0.124 0.000 2.142 19 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 19 I C 2.032 178.027 176.117 -0.202 0.000 1.078 19 I CA 1.142 62.305 61.300 -0.228 0.000 1.343 19 I CB -0.257 37.484 38.000 -0.431 0.000 1.046 19 I HN -0.004 nan 8.210 nan 0.000 0.405 20 F N 0.888 120.846 119.950 0.013 0.000 2.407 20 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 20 F C 2.378 178.185 175.800 0.011 0.000 1.097 20 F CA 0.972 58.979 58.000 0.013 0.000 1.422 20 F CB -0.659 38.348 39.000 0.012 0.000 1.067 20 F HN -0.084 nan 8.300 nan 0.000 0.539 21 K N 0.687 121.180 120.400 0.155 0.000 2.057 21 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 21 K C 2.222 178.860 176.600 0.063 0.000 1.050 21 K CA 1.236 57.579 56.287 0.094 0.000 0.935 21 K CB -0.492 32.043 32.500 0.057 0.000 0.715 21 K HN 0.104 nan 8.250 nan 0.000 0.439 22 A N 0.138 122.978 122.820 0.033 0.000 1.972 22 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 22 A C 1.890 179.492 177.584 0.029 0.000 1.169 22 A CA 1.274 53.317 52.037 0.009 0.000 0.635 22 A CB -0.482 18.503 19.000 -0.026 0.000 0.810 22 A HN 0.297 nan 8.150 nan 0.000 0.446 23 L N -0.739 120.524 121.223 0.066 0.000 2.558 23 L HA 0.122 4.461 4.340 -0.000 0.000 0.225 23 L C 1.719 178.645 176.870 0.094 0.000 1.128 23 L CA 0.242 55.133 54.840 0.085 0.000 0.868 23 L CB -0.029 42.113 42.059 0.139 0.000 1.006 23 L HN 0.400 nan 8.230 nan 0.000 0.454 24 G N 0.337 109.194 108.800 0.095 0.000 3.316 24 G HA2 0.184 4.144 3.960 -0.000 0.000 0.255 24 G HA3 0.184 4.144 3.960 -0.000 0.000 0.255 24 G C -0.944 174.000 174.900 0.073 0.000 0.880 24 G CA 0.122 45.271 45.100 0.083 0.000 1.956 24 G HN 0.209 nan 8.290 nan 0.000 0.634 25 D N -0.940 119.506 120.400 0.076 0.000 2.937 25 D HA 0.170 4.810 4.640 -0.000 0.000 0.215 25 D C 0.479 176.844 176.300 0.108 0.000 1.274 25 D CA -0.762 53.291 54.000 0.088 0.000 0.869 25 D CB 0.927 41.763 40.800 0.061 0.000 1.675 25 D HN -0.041 nan 8.370 nan 0.000 0.538 26 Y N 3.839 124.145 120.300 0.011 0.000 2.097 26 Y HA -0.178 4.371 4.550 -0.000 0.000 0.282 26 Y C 1.475 177.378 175.900 0.004 0.000 1.152 26 Y CA 1.967 60.071 58.100 0.007 0.000 1.136 26 Y CB -0.134 38.327 38.460 0.002 0.000 0.975 26 Y HN 0.465 nan 8.280 nan 0.000 0.498 27 N N 0.106 118.781 118.700 -0.042 0.000 2.244 27 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 27 N C 1.899 177.340 175.510 -0.115 0.000 1.016 27 N CA 1.251 54.222 53.050 -0.132 0.000 0.866 27 N CB -0.335 38.146 38.487 -0.010 0.000 0.980 27 N HN 0.441 nan 8.380 nan 0.000 0.430 28 R N 0.494 120.960 120.500 -0.055 0.000 2.115 28 R HA 0.084 4.423 4.340 -0.000 0.000 0.230 28 R C 2.140 178.403 176.300 -0.061 0.000 1.111 28 R CA 0.633 56.705 56.100 -0.047 0.000 0.976 28 R CB -0.200 30.090 30.300 -0.017 0.000 0.870 28 R HN 0.258 nan 8.270 nan 0.000 0.445 29 I N 0.365 120.890 120.570 -0.075 0.000 2.286 29 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 29 I C 2.446 178.492 176.117 -0.119 0.000 1.104 29 I CA 1.123 62.381 61.300 -0.070 0.000 1.397 29 I CB -0.183 37.789 38.000 -0.047 0.000 1.072 29 I HN 0.127 nan 8.210 nan 0.000 0.417 30 R N 0.633 121.000 120.500 -0.221 0.000 2.096 30 R HA -0.132 4.207 4.340 -0.000 0.000 0.235 30 R C 2.290 178.516 176.300 -0.123 0.000 1.127 30 R CA 1.378 57.347 56.100 -0.219 0.000 0.968 30 R CB -0.322 29.777 30.300 -0.334 0.000 0.861 30 R HN 0.370 nan 8.270 nan 0.000 0.440 31 I N 0.436 120.942 120.570 -0.107 0.000 2.179 31 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 31 I C 2.426 178.519 176.117 -0.039 0.000 1.088 31 I CA 1.073 62.332 61.300 -0.069 0.000 1.357 31 I CB -0.197 37.758 38.000 -0.074 0.000 1.051 31 I HN 0.155 nan 8.210 nan 0.000 0.409 32 M N 0.243 119.822 119.600 -0.036 0.000 2.117 32 M HA -0.220 4.260 4.480 -0.000 0.000 0.262 32 M C 2.293 178.592 176.300 -0.002 0.000 1.065 32 M CA 1.777 57.071 55.300 -0.010 0.000 1.114 32 M CB -1.194 31.404 32.600 -0.002 0.000 1.361 32 M HN 0.244 nan 8.290 nan 0.000 0.408 33 E N 1.012 121.202 120.200 -0.016 0.000 2.085 33 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 33 E C 2.036 178.637 176.600 0.002 0.000 0.994 33 E CA 1.402 57.797 56.400 -0.008 0.000 0.801 33 E CB -0.635 29.047 29.700 -0.029 0.000 0.743 33 E HN 0.514 nan 8.360 nan 0.000 0.453 34 L N -0.428 120.793 121.223 -0.004 0.000 2.017 34 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 34 L C 2.064 178.960 176.870 0.043 0.000 1.073 34 L CA 1.013 55.866 54.840 0.021 0.000 0.745 34 L CB -0.233 41.835 42.059 0.014 0.000 0.894 34 L HN 0.261 nan 8.230 nan 0.000 0.432 35 L N 0.098 121.343 121.223 0.038 0.000 2.131 35 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 35 L C 2.951 179.844 176.870 0.038 0.000 1.092 35 L CA 1.994 56.863 54.840 0.049 0.000 0.759 35 L CB -1.172 40.917 42.059 0.050 0.000 0.903 35 L HN 0.522 nan 8.230 nan 0.000 0.435 36 S N -2.112 113.606 115.700 0.030 0.000 2.419 36 S HA -0.113 4.357 4.470 -0.000 0.000 0.233 36 S C 1.934 176.549 174.600 0.024 0.000 1.016 36 S CA 1.151 59.366 58.200 0.025 0.000 0.974 36 S CB -0.684 62.531 63.200 0.025 0.000 0.786 36 S HN 0.192 nan 8.310 nan 0.000 0.492 37 V N 1.356 121.287 119.914 0.029 0.000 2.346 37 V HA 0.153 4.273 4.120 -0.000 0.000 0.244 37 V C 1.117 177.226 176.094 0.025 0.000 1.037 37 V CA 1.214 63.531 62.300 0.029 0.000 1.029 37 V CB -0.747 31.098 31.823 0.037 0.000 0.663 37 V HN 0.857 nan 8.190 nan 0.000 0.454 38 S N -0.898 114.821 115.700 0.031 0.000 2.558 38 S HA 0.325 4.795 4.470 -0.000 0.000 0.277 38 S C -0.855 173.763 174.600 0.030 0.000 1.143 38 S CA -0.978 57.234 58.200 0.019 0.000 0.865 38 S CB 1.383 64.584 63.200 0.001 0.000 1.102 38 S HN 0.569 nan 8.310 nan 0.000 0.454 39 E N 1.567 121.780 120.200 0.022 0.000 2.438 39 E HA 0.508 4.858 4.350 -0.000 0.000 0.261 39 E C 0.157 176.780 176.600 0.039 0.000 1.103 39 E CA -0.519 55.905 56.400 0.040 0.000 0.959 39 E CB 0.377 30.089 29.700 0.021 0.000 0.958 39 E HN 1.296 nan 8.360 nan 0.000 0.447 40 A N 1.184 124.057 122.820 0.088 0.000 2.586 40 A HA 0.460 4.780 4.320 -0.000 0.000 0.291 40 A C -0.678 177.008 177.584 0.170 0.000 1.062 40 A CA -0.380 51.717 52.037 0.099 0.000 0.666 40 A CB 1.199 20.308 19.000 0.182 0.000 1.281 40 A HN 0.801 nan 8.150 nan 0.000 0.421 41 S N -0.319 115.477 115.700 0.161 0.000 2.693 41 S HA 0.494 4.964 4.470 -0.000 0.000 0.276 41 S C 1.036 175.742 174.600 0.178 0.000 1.192 41 S CA 0.053 58.366 58.200 0.189 0.000 0.994 41 S CB 1.021 64.298 63.200 0.128 0.000 1.012 41 S HN 1.321 nan 8.310 nan 0.000 0.550 42 V N 1.864 121.872 119.914 0.156 0.000 2.469 42 V HA -0.084 4.036 4.120 -0.000 0.000 0.251 42 V C 2.627 178.761 176.094 0.066 0.000 1.064 42 V CA 2.376 64.714 62.300 0.064 0.000 1.066 42 V CB -1.725 30.129 31.823 0.051 0.000 0.667 42 V HN 1.052 nan 8.190 nan 0.000 0.461 43 G N -1.219 107.636 108.800 0.093 0.000 2.404 43 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.215 43 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.215 43 G C 1.580 176.552 174.900 0.119 0.000 1.174 43 G CA 0.902 46.054 45.100 0.087 0.000 0.780 43 G HN 0.590 nan 8.290 nan 0.000 0.537 44 H N 0.742 119.849 119.070 0.062 0.000 2.389 44 H HA 0.033 4.588 4.556 -0.000 0.000 0.299 44 H C 2.583 177.962 175.328 0.086 0.000 1.081 44 H CA 1.244 57.343 56.048 0.084 0.000 1.345 44 H CB 0.006 29.806 29.762 0.063 0.000 1.393 44 H HN 0.351 nan 8.280 nan 0.000 0.520 45 I N 0.180 120.780 120.570 0.050 0.000 2.142 45 I HA -0.282 3.888 4.170 -0.000 0.000 0.240 45 I C 2.998 179.072 176.117 -0.071 0.000 1.078 45 I CA 1.396 62.680 61.300 -0.027 0.000 1.343 45 I CB -0.523 37.478 38.000 0.002 0.000 1.046 45 I HN 0.207 nan 8.210 nan 0.000 0.405 46 S N 0.128 115.815 115.700 -0.022 0.000 2.374 46 S HA -0.347 4.123 4.470 -0.000 0.000 0.227 46 S C 2.196 176.785 174.600 -0.018 0.000 1.037 46 S CA 2.203 60.394 58.200 -0.015 0.000 1.024 46 S CB -0.472 62.738 63.200 0.017 0.000 0.861 46 S HN 0.616 nan 8.310 nan 0.000 0.456 47 H N 0.140 119.149 119.070 -0.101 0.000 2.363 47 H HA 0.117 4.673 4.556 -0.000 0.000 0.301 47 H C 2.270 177.512 175.328 -0.142 0.000 1.074 47 H CA 2.117 58.103 56.048 -0.104 0.000 1.354 47 H CB -0.524 29.183 29.762 -0.092 0.000 1.397 47 H HN 0.411 nan 8.280 nan 0.000 0.516 48 Q N 0.055 119.659 119.800 -0.327 0.000 2.172 48 Q HA 0.030 4.369 4.340 -0.000 0.000 0.200 48 Q C 1.857 177.714 176.000 -0.238 0.000 0.964 48 Q CA 1.378 56.973 55.803 -0.347 0.000 0.855 48 Q CB 0.012 28.525 28.738 -0.375 0.000 0.918 48 Q HN 0.591 nan 8.270 nan 0.000 0.444 49 L N -0.505 120.609 121.223 -0.180 0.000 2.567 49 L HA 0.203 4.543 4.340 -0.000 0.000 0.225 49 L C -0.415 176.392 176.870 -0.104 0.000 1.119 49 L CA 0.052 54.817 54.840 -0.125 0.000 0.871 49 L CB -0.219 41.778 42.059 -0.104 0.000 1.036 49 L HN 0.261 nan 8.230 nan 0.000 0.459 50 N N 0.670 119.296 118.700 -0.124 0.000 2.753 50 N HA -0.147 4.592 4.740 -0.000 0.000 0.252 50 N C -1.128 174.355 175.510 -0.045 0.000 1.071 50 N CA 0.334 53.332 53.050 -0.087 0.000 0.690 50 N CB -1.409 37.032 38.487 -0.076 0.000 0.906 50 N HN 0.198 nan 8.380 nan 0.000 0.552 51 L N -0.433 120.767 121.223 -0.038 0.000 2.422 51 L HA 0.570 4.910 4.340 -0.000 0.000 0.264 51 L C 0.483 177.346 176.870 -0.011 0.000 0.984 51 L CA -1.146 53.681 54.840 -0.021 0.000 0.819 51 L CB 1.959 44.003 42.059 -0.026 0.000 1.330 51 L HN 0.283 nan 8.230 nan 0.000 0.410 52 S N 0.530 116.227 115.700 -0.006 0.000 2.568 52 S HA 0.059 4.529 4.470 -0.000 0.000 0.282 52 S C 0.694 175.295 174.600 0.001 0.000 1.338 52 S CA -0.309 57.891 58.200 -0.000 0.000 1.045 52 S CB 1.070 64.268 63.200 -0.003 0.000 0.873 52 S HN 0.754 nan 8.310 nan 0.000 0.516 53 Q N 1.676 121.480 119.800 0.008 0.000 2.135 53 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 53 Q C 2.359 178.363 176.000 0.007 0.000 0.981 53 Q CA 1.562 57.370 55.803 0.009 0.000 0.856 53 Q CB -0.406 28.343 28.738 0.019 0.000 0.902 53 Q HN 0.853 nan 8.270 nan 0.000 0.425 54 S N 0.850 116.555 115.700 0.008 0.000 2.356 54 S HA -0.216 4.254 4.470 -0.000 0.000 0.223 54 S C 1.717 176.330 174.600 0.022 0.000 1.032 54 S CA 1.571 59.777 58.200 0.011 0.000 1.005 54 S CB -0.336 62.862 63.200 -0.003 0.000 0.867 54 S HN 0.476 nan 8.310 nan 0.000 0.449 55 N N -0.052 118.653 118.700 0.008 0.000 2.084 55 N HA -0.124 4.616 4.740 -0.000 0.000 0.190 55 N C 1.750 177.287 175.510 0.046 0.000 1.030 55 N CA 1.682 54.747 53.050 0.024 0.000 0.849 55 N CB -0.151 38.339 38.487 0.005 0.000 1.012 55 N HN 0.302 nan 8.380 nan 0.000 0.423 56 V N 0.754 120.669 119.914 0.002 0.000 2.287 56 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 56 V C 2.376 178.428 176.094 -0.070 0.000 1.053 56 V CA 1.837 64.113 62.300 -0.040 0.000 1.027 56 V CB -0.683 31.107 31.823 -0.054 0.000 0.646 56 V HN 0.352 nan 8.190 nan 0.000 0.447 57 S N -1.099 114.579 115.700 -0.037 0.000 2.368 57 S HA -0.272 4.198 4.470 -0.000 0.000 0.225 57 S C 1.943 176.533 174.600 -0.017 0.000 1.030 57 S CA 1.909 60.081 58.200 -0.047 0.000 0.999 57 S CB -0.500 62.707 63.200 0.011 0.000 0.844 57 S HN 0.822 nan 8.310 nan 0.000 0.459 58 H N 1.601 120.639 119.070 -0.054 0.000 2.352 58 H HA -0.059 4.497 4.556 -0.000 0.000 0.299 58 H C 2.208 177.506 175.328 -0.051 0.000 1.097 58 H CA 1.824 57.848 56.048 -0.040 0.000 1.311 58 H CB -0.100 29.645 29.762 -0.027 0.000 1.377 58 H HN 0.173 nan 8.280 nan 0.000 0.504 59 Q N 0.176 119.947 119.800 -0.049 0.000 2.119 59 Q HA -0.055 4.285 4.340 -0.000 0.000 0.201 59 Q C 2.707 178.619 176.000 -0.148 0.000 0.972 59 Q CA 0.987 56.727 55.803 -0.104 0.000 0.847 59 Q CB -0.280 28.433 28.738 -0.042 0.000 0.903 59 Q HN 0.526 nan 8.270 nan 0.000 0.433 60 L N 0.617 121.733 121.223 -0.178 0.000 2.141 60 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 60 L C 2.537 179.325 176.870 -0.138 0.000 1.094 60 L CA 1.026 55.727 54.840 -0.232 0.000 0.763 60 L CB -0.350 41.398 42.059 -0.518 0.000 0.908 60 L HN 0.197 nan 8.230 nan 0.000 0.437 61 K N 0.457 120.778 120.400 -0.132 0.000 2.057 61 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 61 K C 2.162 178.687 176.600 -0.125 0.000 1.049 61 K CA 1.347 57.576 56.287 -0.096 0.000 0.931 61 K CB -0.024 32.409 32.500 -0.112 0.000 0.714 61 K HN 0.099 nan 8.250 nan 0.000 0.440 62 L N 1.506 122.623 121.223 -0.177 0.000 2.005 62 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 62 L C 1.992 178.794 176.870 -0.114 0.000 1.072 62 L CA 1.476 56.224 54.840 -0.154 0.000 0.744 62 L CB -0.510 41.446 42.059 -0.172 0.000 0.895 62 L HN 0.203 nan 8.230 nan 0.000 0.433 63 L N -0.240 120.925 121.223 -0.098 0.000 2.129 63 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 63 L C 2.643 179.477 176.870 -0.060 0.000 1.087 63 L CA 1.817 56.616 54.840 -0.068 0.000 0.757 63 L CB -0.551 41.474 42.059 -0.055 0.000 0.896 63 L HN 0.404 nan 8.230 nan 0.000 0.434 64 K N -0.147 120.220 120.400 -0.055 0.000 2.186 64 K HA -0.116 4.204 4.320 -0.000 0.000 0.202 64 K C 2.321 178.813 176.600 -0.179 0.000 1.052 64 K CA 1.165 57.426 56.287 -0.044 0.000 0.965 64 K CB 0.092 32.618 32.500 0.043 0.000 0.746 64 K HN 0.299 nan 8.250 nan 0.000 0.457 65 S N 0.289 115.876 115.700 -0.187 0.000 2.442 65 S HA -0.091 4.379 4.470 -0.000 0.000 0.236 65 S C 1.626 175.972 174.600 -0.424 0.000 1.007 65 S CA 1.064 59.105 58.200 -0.266 0.000 0.965 65 S CB -0.351 62.755 63.200 -0.157 0.000 0.773 65 S HN 0.202 nan 8.310 nan 0.000 0.504 66 V N -2.488 117.243 119.914 -0.305 0.000 3.444 66 V HA 0.369 4.489 4.120 -0.000 0.000 0.308 66 V C 0.308 176.321 176.094 -0.136 0.000 1.371 66 V CA -0.341 61.830 62.300 -0.216 0.000 1.141 66 V CB -1.779 29.983 31.823 -0.103 0.000 1.037 66 V HN 0.587 nan 8.190 nan 0.000 0.433 67 H N -0.798 118.264 119.070 -0.014 0.000 2.839 67 H HA -0.165 4.391 4.556 -0.000 0.000 0.298 67 H C 0.981 176.307 175.328 -0.003 0.000 1.224 67 H CA 1.194 57.239 56.048 -0.004 0.000 1.144 67 H CB -1.660 28.097 29.762 -0.007 0.000 1.372 67 H HN 0.481 nan 8.280 nan 0.000 0.408 68 L N -0.369 120.879 121.223 0.041 0.000 2.307 68 L HA 0.080 4.420 4.340 -0.000 0.000 0.211 68 L C 1.309 178.209 176.870 0.050 0.000 1.099 68 L CA 0.992 55.851 54.840 0.031 0.000 0.816 68 L CB 0.509 42.565 42.059 -0.006 0.000 0.952 68 L HN 0.205 nan 8.230 nan 0.000 0.455 69 V N -2.833 117.121 119.914 0.067 0.000 3.181 69 V HA 0.594 4.714 4.120 -0.000 0.000 0.308 69 V C -1.143 175.027 176.094 0.127 0.000 1.214 69 V CA -0.946 61.418 62.300 0.106 0.000 1.053 69 V CB 2.065 33.973 31.823 0.141 0.000 1.069 69 V HN 0.224 nan 8.190 nan 0.000 0.441 70 K N 1.539 122.013 120.400 0.123 0.000 2.512 70 K HA 0.972 5.292 4.320 -0.000 0.000 0.263 70 K C -1.022 175.522 176.600 -0.094 0.000 0.966 70 K CA -0.551 55.763 56.287 0.044 0.000 0.851 70 K CB 2.544 35.056 32.500 0.022 0.000 1.395 70 K HN 1.576 nan 8.250 nan 0.000 0.440 71 A N 1.680 124.342 122.820 -0.263 0.000 2.414 71 A HA 0.697 5.017 4.320 -0.000 0.000 0.306 71 A C -1.497 175.910 177.584 -0.296 0.000 1.054 71 A CA -0.828 50.879 52.037 -0.550 0.000 0.724 71 A CB 1.395 19.691 19.000 -1.173 0.000 1.267 71 A HN 0.665 nan 8.150 nan 0.000 0.418 72 K N 0.371 120.625 120.400 -0.243 0.000 2.400 72 K HA 0.563 4.883 4.320 -0.000 0.000 0.246 72 K C -0.033 176.495 176.600 -0.120 0.000 0.995 72 K CA -0.683 55.520 56.287 -0.140 0.000 0.840 72 K CB 1.539 33.983 32.500 -0.093 0.000 1.293 72 K HN 0.557 nan 8.250 nan 0.000 0.445 73 R N 1.424 121.877 120.500 -0.079 0.000 2.823 73 R HA 0.075 4.415 4.340 -0.000 0.000 0.250 73 R C -0.401 175.873 176.300 -0.043 0.000 1.332 73 R CA -0.181 55.885 56.100 -0.057 0.000 1.259 73 R CB -0.025 30.250 30.300 -0.041 0.000 1.225 73 R HN 0.305 nan 8.270 nan 0.000 0.545 74 Q N 0.689 120.460 119.800 -0.048 0.000 2.242 74 Q HA 0.030 4.370 4.340 -0.000 0.000 0.284 74 Q C 1.207 177.191 176.000 -0.025 0.000 1.130 74 Q CA 1.171 56.953 55.803 -0.035 0.000 0.940 74 Q CB 1.011 29.727 28.738 -0.036 0.000 1.146 74 Q HN 0.633 nan 8.270 nan 0.000 0.388 75 G N 3.128 111.915 108.800 -0.020 0.000 5.064 75 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.277 75 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.277 75 G C 0.363 175.256 174.900 -0.012 0.000 1.580 75 G CA 0.426 45.517 45.100 -0.015 0.000 1.109 75 G HN 0.592 nan 8.290 nan 0.000 0.695 76 Q N -0.442 119.352 119.800 -0.011 0.000 1.580 76 Q HA 0.230 4.570 4.340 -0.000 0.000 0.161 76 Q C 0.933 176.929 176.000 -0.006 0.000 0.694 76 Q CA 1.516 57.315 55.803 -0.008 0.000 0.719 76 Q CB -0.510 28.225 28.738 -0.004 0.000 1.184 76 Q HN 1.680 nan 8.270 nan 0.000 0.367 77 S N 0.002 115.699 115.700 -0.005 0.000 2.993 77 S HA 0.832 5.302 4.470 -0.000 0.000 0.281 77 S C -0.193 174.397 174.600 -0.018 0.000 1.033 77 S CA -0.608 57.592 58.200 0.001 0.000 0.950 77 S CB 1.179 64.391 63.200 0.019 0.000 1.349 77 S HN 0.057 nan 8.310 nan 0.000 0.652 78 M N 1.312 120.906 119.600 -0.010 0.000 2.404 78 M HA 0.597 5.077 4.480 -0.000 0.000 0.338 78 M C -1.365 174.900 176.300 -0.059 0.000 1.150 78 M CA -0.917 54.335 55.300 -0.080 0.000 1.016 78 M CB 1.383 33.917 32.600 -0.109 0.000 1.672 78 M HN 0.559 nan 8.290 nan 0.000 0.448 79 I N 3.974 124.457 120.570 -0.145 0.000 2.418 79 I HA 0.299 4.468 4.170 -0.000 0.000 0.287 79 I C -1.086 174.936 176.117 -0.158 0.000 1.008 79 I CA -0.678 60.587 61.300 -0.059 0.000 1.104 79 I CB 1.068 39.044 38.000 -0.039 0.000 1.264 79 I HN 0.597 nan 8.210 nan 0.000 0.438 80 Y N 3.843 124.150 120.300 0.011 0.000 2.352 80 Y HA 0.539 5.089 4.550 -0.000 0.000 0.326 80 Y C 0.860 176.766 175.900 0.009 0.000 1.166 80 Y CA -0.023 58.083 58.100 0.011 0.000 1.182 80 Y CB 1.858 40.327 38.460 0.014 0.000 1.216 80 Y HN 0.640 nan 8.280 nan 0.000 0.474 81 S N 1.383 117.172 115.700 0.149 0.000 2.596 81 S HA 0.573 5.043 4.470 -0.000 0.000 0.270 81 S C -1.465 173.184 174.600 0.081 0.000 1.155 81 S CA -1.182 57.070 58.200 0.087 0.000 0.827 81 S CB 0.756 63.976 63.200 0.035 0.000 1.130 81 S HN 0.568 nan 8.310 nan 0.000 0.467 82 L N 2.453 123.709 121.223 0.055 0.000 2.499 82 L HA 0.109 4.449 4.340 -0.000 0.000 0.273 82 L C 1.918 178.810 176.870 0.037 0.000 1.195 82 L CA -0.049 54.818 54.840 0.045 0.000 0.882 82 L CB 0.153 42.229 42.059 0.029 0.000 1.133 82 L HN 0.944 nan 8.230 nan 0.000 0.483 83 D N 1.927 122.355 120.400 0.047 0.000 2.160 83 D HA -0.201 4.439 4.640 -0.000 0.000 0.189 83 D C 0.264 176.573 176.300 0.014 0.000 1.003 83 D CA 2.215 56.242 54.000 0.044 0.000 0.846 83 D CB 0.412 41.255 40.800 0.073 0.000 0.949 83 D HN 0.858 nan 8.370 nan 0.000 0.446 84 D N -2.191 118.208 120.400 -0.002 0.000 2.768 84 D HA -0.009 4.631 4.640 -0.000 0.000 0.327 84 D C 0.884 177.119 176.300 -0.109 0.000 1.302 84 D CA -0.673 53.289 54.000 -0.062 0.000 0.897 84 D CB 0.030 40.781 40.800 -0.081 0.000 1.420 84 D HN 0.005 nan 8.370 nan 0.000 0.494 85 I N 0.354 120.792 120.570 -0.220 0.000 2.248 85 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 85 I C 1.789 177.794 176.117 -0.186 0.000 1.107 85 I CA 1.962 63.129 61.300 -0.223 0.000 1.373 85 I CB -0.591 37.242 38.000 -0.278 0.000 1.055 85 I HN 0.487 nan 8.210 nan 0.000 0.418 86 H N -1.329 117.744 119.070 0.004 0.000 2.387 86 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 86 H C 2.243 177.577 175.328 0.010 0.000 1.090 86 H CA 1.599 57.650 56.048 0.005 0.000 1.332 86 H CB -0.304 29.455 29.762 -0.004 0.000 1.386 86 H HN 0.249 nan 8.280 nan 0.000 0.516 87 V N 0.851 120.821 119.914 0.094 0.000 2.379 87 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 87 V C 2.627 178.749 176.094 0.048 0.000 1.044 87 V CA 1.469 63.805 62.300 0.061 0.000 1.036 87 V CB -0.896 30.954 31.823 0.044 0.000 0.664 87 V HN 0.571 nan 8.190 nan 0.000 0.453 88 A N -0.008 122.827 122.820 0.025 0.000 1.865 88 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 88 A C 2.417 180.021 177.584 0.034 0.000 1.191 88 A CA 2.761 54.811 52.037 0.020 0.000 0.623 88 A CB -1.164 17.834 19.000 -0.003 0.000 0.826 88 A HN 0.483 nan 8.150 nan 0.000 0.444 89 T N -0.307 114.268 114.554 0.035 0.000 2.708 89 T HA -0.196 4.154 4.350 -0.000 0.000 0.266 89 T C 1.943 176.685 174.700 0.071 0.000 1.037 89 T CA 1.721 63.850 62.100 0.048 0.000 1.146 89 T CB -0.323 68.578 68.868 0.055 0.000 0.865 89 T HN 0.523 nan 8.240 nan 0.000 0.435 90 M N 0.394 120.046 119.600 0.087 0.000 2.080 90 M HA -0.114 4.366 4.480 -0.000 0.000 0.260 90 M C 2.200 178.565 176.300 0.109 0.000 1.068 90 M CA 1.680 57.045 55.300 0.109 0.000 1.109 90 M CB -0.271 32.399 32.600 0.117 0.000 1.342 90 M HN 0.236 nan 8.290 nan 0.000 0.405 91 L N 0.762 122.039 121.223 0.090 0.000 1.994 91 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 91 L C 2.206 179.126 176.870 0.082 0.000 1.071 91 L CA 1.978 56.868 54.840 0.083 0.000 0.745 91 L CB -0.591 41.505 42.059 0.061 0.000 0.892 91 L HN 0.248 nan 8.230 nan 0.000 0.431 92 K N -1.104 119.339 120.400 0.072 0.000 2.097 92 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 92 K C 2.087 178.755 176.600 0.113 0.000 1.049 92 K CA 1.137 57.470 56.287 0.077 0.000 0.933 92 K CB -0.183 32.347 32.500 0.050 0.000 0.717 92 K HN 0.415 nan 8.250 nan 0.000 0.442 93 Q N 0.222 120.086 119.800 0.108 0.000 2.124 93 Q HA -0.093 4.246 4.340 -0.000 0.000 0.202 93 Q C 2.199 178.305 176.000 0.177 0.000 0.977 93 Q CA 1.505 57.393 55.803 0.142 0.000 0.850 93 Q CB -0.210 28.589 28.738 0.101 0.000 0.901 93 Q HN 0.326 nan 8.270 nan 0.000 0.429 94 A N 0.883 123.782 122.820 0.133 0.000 1.898 94 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 94 A C 2.165 179.823 177.584 0.123 0.000 1.181 94 A CA 0.936 53.048 52.037 0.124 0.000 0.620 94 A CB -0.620 18.440 19.000 0.099 0.000 0.819 94 A HN 0.299 nan 8.150 nan 0.000 0.442 95 I N -1.070 119.566 120.570 0.110 0.000 2.208 95 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 95 I C 2.530 178.700 176.117 0.089 0.000 1.097 95 I CA 1.963 63.313 61.300 0.083 0.000 1.363 95 I CB -0.553 37.495 38.000 0.080 0.000 1.051 95 I HN 0.580 nan 8.210 nan 0.000 0.413 96 H N 0.037 119.141 119.070 0.057 0.000 2.389 96 H HA -0.235 4.320 4.556 -0.000 0.000 0.299 96 H C 2.317 177.661 175.328 0.027 0.000 1.081 96 H CA 2.067 58.156 56.048 0.069 0.000 1.345 96 H CB -0.135 29.694 29.762 0.113 0.000 1.393 96 H HN 0.349 nan 8.280 nan 0.000 0.520 97 H N -0.078 118.917 119.070 -0.125 0.000 2.321 97 H HA 0.041 4.597 4.556 -0.000 0.000 0.300 97 H C 2.052 177.056 175.328 -0.539 0.000 1.087 97 H CA 1.785 57.619 56.048 -0.357 0.000 1.319 97 H CB -0.521 29.190 29.762 -0.086 0.000 1.379 97 H HN 0.438 nan 8.280 nan 0.000 0.501 98 A N -0.661 121.998 122.820 -0.268 0.000 2.239 98 A HA -0.081 4.239 4.320 -0.000 0.000 0.209 98 A C 1.980 179.393 177.584 -0.284 0.000 1.171 98 A CA 1.266 53.145 52.037 -0.264 0.000 0.768 98 A CB -0.453 18.495 19.000 -0.086 0.000 0.790 98 A HN 0.693 nan 8.150 nan 0.000 0.478 99 N N -1.516 116.976 118.700 -0.346 0.000 2.545 99 N HA 0.024 4.764 4.740 -0.000 0.000 0.190 99 N C 0.336 175.698 175.510 -0.246 0.000 1.043 99 N CA 0.222 53.130 53.050 -0.236 0.000 0.879 99 N CB 0.165 38.575 38.487 -0.129 0.000 1.210 99 N HN 0.765 nan 8.380 nan 0.000 0.437 100 H N 0.929 119.821 119.070 -0.297 0.000 2.745 100 H HA 0.304 4.860 4.556 -0.000 0.000 0.373 100 H C -2.447 172.778 175.328 -0.172 0.000 1.226 100 H CA -1.503 54.403 56.048 -0.238 0.000 1.435 100 H CB -0.994 28.584 29.762 -0.307 0.000 1.461 100 H HN -0.035 nan 8.280 nan 0.000 0.616 101 P HA 0.188 nan 4.420 nan 0.000 0.272 101 P C -0.880 176.496 177.300 0.126 0.000 1.254 101 P CA -0.267 62.877 63.100 0.074 0.000 0.795 101 P CB 0.518 32.238 31.700 0.034 0.000 1.022 102 K N 0.633 121.058 120.400 0.042 0.000 2.535 102 K HA 0.324 4.644 4.320 -0.000 0.000 0.250 102 K C -0.140 176.468 176.600 0.014 0.000 0.948 102 K CA -0.469 55.838 56.287 0.033 0.000 0.796 102 K CB 2.763 35.262 32.500 -0.003 0.000 1.216 102 K HN 0.404 nan 8.250 nan 0.000 0.432 103 E N 0.959 121.168 120.200 0.015 0.000 3.161 103 E HA 0.302 4.651 4.350 -0.000 0.000 0.197 103 E C -0.577 176.029 176.600 0.010 0.000 1.204 103 E CA -0.370 56.035 56.400 0.007 0.000 1.180 103 E CB 0.712 30.414 29.700 0.002 0.000 2.346 103 E HN 0.555 nan 8.360 nan 0.000 0.537 104 S N 0.000 115.706 115.700 0.011 0.000 2.498 104 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 104 S CA 0.000 58.208 58.200 0.013 0.000 1.107 104 S CB 0.000 63.209 63.200 0.016 0.000 0.593 104 S HN 0.000 nan 8.310 nan 0.000 0.517