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 3nob_1_E DATA FIRST_RESID 0 DATA SEQUENCE HMQIFVKTLT GKTITLEVEP SDTIENVKAK IQDKEGIPPD QQRLIFAGKQ DATA SEQUENCE LEDGRTLSDY NIQKESTLHL VLRLR 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 0 H HA 0.000 nan 4.556 nan 0.000 0.000 0 H C 0.000 175.297 175.328 -0.052 0.000 0.000 0 H CA 0.000 56.023 56.048 -0.042 0.000 0.000 0 H CB 0.000 29.737 29.762 -0.042 0.000 0.000 1 M N 0.750 120.388 119.600 0.064 0.000 2.456 1 M HA 0.515 4.994 4.480 -0.001 0.000 0.324 1 M C -0.329 175.930 176.300 -0.068 0.000 1.124 1 M CA -0.997 54.295 55.300 -0.014 0.000 0.959 1 M CB 3.015 35.593 32.600 -0.037 0.000 1.692 1 M HN 0.408 nan 8.290 nan 0.000 0.444 2 Q N 3.848 123.573 119.800 -0.126 0.000 2.286 2 Q HA 0.655 4.994 4.340 -0.001 0.000 0.257 2 Q C -1.281 174.484 176.000 -0.392 0.000 0.941 2 Q CA -0.537 55.111 55.803 -0.257 0.000 0.912 2 Q CB 0.969 29.541 28.738 -0.278 0.000 1.192 2 Q HN 0.846 nan 8.270 nan 0.000 0.410 3 I N -0.538 119.750 120.570 -0.470 0.000 3.042 3 I HA 0.631 4.801 4.170 -0.001 0.000 0.310 3 I C -1.372 174.348 176.117 -0.662 0.000 1.117 3 I CA -1.305 59.698 61.300 -0.495 0.000 1.003 3 I CB 1.812 39.673 38.000 -0.233 0.000 1.228 3 I HN 0.428 nan 8.210 nan 0.000 0.443 4 F N 2.347 122.272 119.950 -0.041 0.000 2.495 4 F HA 0.696 5.222 4.527 -0.001 0.000 0.327 4 F C -0.269 175.491 175.800 -0.067 0.000 1.103 4 F CA -1.060 56.912 58.000 -0.047 0.000 0.949 4 F CB 2.111 41.085 39.000 -0.043 0.000 1.142 4 F HN 0.099 nan 8.300 nan 0.000 0.457 5 V N 3.186 123.163 119.914 0.105 0.000 2.417 5 V HA 0.469 4.589 4.120 -0.001 0.000 0.291 5 V C -0.557 175.549 176.094 0.021 0.000 1.024 5 V CA -1.062 61.256 62.300 0.029 0.000 0.861 5 V CB 1.795 33.626 31.823 0.012 0.000 0.985 5 V HN 0.669 nan 8.190 nan 0.000 0.436 6 K N 2.653 123.028 120.400 -0.042 0.000 2.426 6 K HA 0.562 4.881 4.320 -0.001 0.000 0.254 6 K C 0.023 176.642 176.600 0.032 0.000 0.936 6 K CA -0.627 55.642 56.287 -0.029 0.000 0.801 6 K CB 2.327 34.770 32.500 -0.094 0.000 1.139 6 K HN 0.831 nan 8.250 nan 0.000 0.424 7 T N -0.887 113.697 114.554 0.049 0.000 2.732 7 T HA 0.203 4.553 4.350 -0.001 0.000 0.287 7 T C 1.234 175.989 174.700 0.093 0.000 0.993 7 T CA -0.538 61.604 62.100 0.069 0.000 0.966 7 T CB 0.395 69.289 68.868 0.043 0.000 1.047 7 T HN 0.471 nan 8.240 nan 0.000 0.527 8 L N 0.716 121.986 121.223 0.078 0.000 2.478 8 L HA 0.089 4.429 4.340 -0.001 0.000 0.223 8 L C 2.773 179.669 176.870 0.043 0.000 1.140 8 L CA 0.949 55.830 54.840 0.067 0.000 0.842 8 L CB -0.517 41.564 42.059 0.037 0.000 0.953 8 L HN 1.004 nan 8.230 nan 0.000 0.452 9 T N -4.375 110.200 114.554 0.035 0.000 3.129 9 T HA 0.205 4.554 4.350 -0.001 0.000 0.251 9 T C 1.521 176.234 174.700 0.021 0.000 1.117 9 T CA 0.485 62.598 62.100 0.023 0.000 1.034 9 T CB 0.434 69.312 68.868 0.017 0.000 0.968 9 T HN 0.395 nan 8.240 nan 0.000 0.526 10 G N 1.601 110.419 108.800 0.030 0.000 2.176 10 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.253 10 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.253 10 G C 0.003 174.908 174.900 0.007 0.000 0.979 10 G CA -0.076 45.036 45.100 0.019 0.000 0.641 10 G HN 0.651 nan 8.290 nan 0.000 0.530 11 K N 1.214 121.622 120.400 0.013 0.000 2.491 11 K HA 0.338 4.657 4.320 -0.001 0.000 0.279 11 K C -0.156 176.453 176.600 0.015 0.000 1.026 11 K CA 0.889 57.183 56.287 0.013 0.000 1.070 11 K CB 0.350 32.860 32.500 0.016 0.000 0.887 11 K HN 0.144 nan 8.250 nan 0.000 0.481 12 T N 4.139 118.704 114.554 0.018 0.000 2.840 12 T HA 0.394 4.744 4.350 -0.001 0.000 0.287 12 T C -0.127 174.612 174.700 0.066 0.000 0.991 12 T CA -0.767 61.354 62.100 0.035 0.000 0.964 12 T CB 0.416 69.281 68.868 -0.005 0.000 0.954 12 T HN 0.518 nan 8.240 nan 0.000 0.438 13 I N 1.101 121.718 120.570 0.078 0.000 2.460 13 I HA 0.795 4.964 4.170 -0.001 0.000 0.298 13 I C 0.188 176.367 176.117 0.104 0.000 0.989 13 I CA -0.813 60.531 61.300 0.073 0.000 1.173 13 I CB 1.959 39.979 38.000 0.034 0.000 1.338 13 I HN 0.554 nan 8.210 nan 0.000 0.456 14 T N 4.550 119.151 114.554 0.078 0.000 2.829 14 T HA 0.701 5.051 4.350 -0.001 0.000 0.282 14 T C -0.545 174.108 174.700 -0.078 0.000 0.990 14 T CA -0.674 61.423 62.100 -0.004 0.000 1.028 14 T CB 1.363 70.243 68.868 0.020 0.000 0.951 14 T HN 0.590 nan 8.240 nan 0.000 0.460 15 L N 2.328 123.460 121.223 -0.151 0.000 2.386 15 L HA 0.498 4.837 4.340 -0.001 0.000 0.271 15 L C -0.082 176.698 176.870 -0.151 0.000 0.993 15 L CA -1.040 53.726 54.840 -0.123 0.000 0.819 15 L CB 2.166 44.168 42.059 -0.094 0.000 1.294 15 L HN 0.602 nan 8.230 nan 0.000 0.414 16 E N 3.566 123.690 120.200 -0.126 0.000 2.130 16 E HA 0.433 4.782 4.350 -0.001 0.000 0.284 16 E C -0.562 175.998 176.600 -0.068 0.000 1.018 16 E CA -0.111 56.216 56.400 -0.122 0.000 0.817 16 E CB 1.960 31.550 29.700 -0.182 0.000 1.078 16 E HN 0.392 nan 8.360 nan 0.000 0.396 17 V N -0.076 119.844 119.914 0.009 0.000 3.158 17 V HA 0.602 4.722 4.120 -0.001 0.000 0.311 17 V C -0.219 175.958 176.094 0.138 0.000 1.181 17 V CA -1.038 61.301 62.300 0.065 0.000 1.054 17 V CB 2.283 34.097 31.823 -0.015 0.000 1.085 17 V HN 0.447 nan 8.190 nan 0.000 0.446 18 E N 0.845 121.089 120.200 0.073 0.000 2.244 18 E HA 0.441 4.791 4.350 -0.001 0.000 0.266 18 E C -2.285 174.297 176.600 -0.030 0.000 0.914 18 E CA -1.956 54.434 56.400 -0.016 0.000 0.794 18 E CB 2.440 32.096 29.700 -0.073 0.000 1.210 18 E HN 0.502 nan 8.360 nan 0.000 0.414 19 P HA -0.196 nan 4.420 nan 0.000 0.218 19 P C 1.145 178.427 177.300 -0.031 0.000 1.146 19 P CA 1.304 64.379 63.100 -0.040 0.000 0.813 19 P CB 0.165 31.839 31.700 -0.043 0.000 0.778 20 S N -2.779 112.900 115.700 -0.034 0.000 2.562 20 S HA 0.010 4.480 4.470 -0.001 0.000 0.221 20 S C 0.651 175.244 174.600 -0.012 0.000 0.975 20 S CA -0.102 58.083 58.200 -0.025 0.000 0.918 20 S CB -0.867 62.314 63.200 -0.031 0.000 0.772 20 S HN -0.007 nan 8.310 nan 0.000 0.531 21 D N 4.053 124.449 120.400 -0.007 0.000 2.450 21 D HA 0.187 4.826 4.640 -0.001 0.000 0.247 21 D C 0.854 177.161 176.300 0.012 0.000 1.162 21 D CA 0.529 54.532 54.000 0.005 0.000 0.879 21 D CB 1.243 42.048 40.800 0.007 0.000 1.163 21 D HN 0.532 nan 8.370 nan 0.000 0.472 22 T N -0.248 114.316 114.554 0.017 0.000 2.701 22 T HA 0.072 4.422 4.350 -0.001 0.000 0.303 22 T C 1.783 176.506 174.700 0.039 0.000 1.030 22 T CA -0.792 61.327 62.100 0.032 0.000 1.010 22 T CB 0.700 69.584 68.868 0.028 0.000 1.007 22 T HN 0.125 nan 8.240 nan 0.000 0.532 23 I N 0.290 120.898 120.570 0.063 0.000 2.315 23 I HA -0.044 4.126 4.170 -0.001 0.000 0.248 23 I C 2.591 178.724 176.117 0.027 0.000 1.117 23 I CA 1.330 62.659 61.300 0.048 0.000 1.404 23 I CB -1.588 36.455 38.000 0.071 0.000 1.071 23 I HN 0.785 nan 8.210 nan 0.000 0.419 24 E N 1.744 121.962 120.200 0.030 0.000 2.085 24 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 24 E C 1.879 178.486 176.600 0.013 0.000 0.994 24 E CA 1.412 57.823 56.400 0.020 0.000 0.801 24 E CB -0.182 29.530 29.700 0.020 0.000 0.743 24 E HN 0.347 nan 8.360 nan 0.000 0.453 25 N N -0.210 118.497 118.700 0.013 0.000 2.069 25 N HA -0.147 4.593 4.740 -0.001 0.000 0.191 25 N C 1.858 177.369 175.510 0.001 0.000 1.031 25 N CA 1.612 54.666 53.050 0.008 0.000 0.852 25 N CB -0.557 37.936 38.487 0.009 0.000 1.018 25 N HN 0.103 nan 8.380 nan 0.000 0.423 26 V N 1.615 121.529 119.914 -0.001 0.000 2.407 26 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 26 V C 2.144 178.233 176.094 -0.007 0.000 1.055 26 V CA 1.478 63.772 62.300 -0.010 0.000 1.049 26 V CB -0.370 31.442 31.823 -0.019 0.000 0.662 26 V HN 0.342 nan 8.190 nan 0.000 0.455 27 K N 0.264 120.664 120.400 -0.001 0.000 2.097 27 K HA -0.098 4.222 4.320 -0.001 0.000 0.205 27 K C 2.336 178.937 176.600 0.001 0.000 1.050 27 K CA 1.381 57.669 56.287 0.001 0.000 0.938 27 K CB -0.395 32.109 32.500 0.006 0.000 0.718 27 K HN 0.478 nan 8.250 nan 0.000 0.442 28 A N 2.198 125.018 122.820 0.001 0.000 1.877 28 A HA -0.209 4.111 4.320 -0.001 0.000 0.216 28 A C 1.923 179.505 177.584 -0.005 0.000 1.186 28 A CA 1.566 53.602 52.037 -0.001 0.000 0.620 28 A CB -0.332 18.669 19.000 0.000 0.000 0.822 28 A HN 0.196 nan 8.150 nan 0.000 0.443 29 K N -0.468 119.927 120.400 -0.008 0.000 2.063 29 K HA -0.117 4.203 4.320 -0.001 0.000 0.208 29 K C 1.794 178.387 176.600 -0.013 0.000 1.048 29 K CA 1.658 57.936 56.287 -0.015 0.000 0.928 29 K CB -0.426 32.061 32.500 -0.022 0.000 0.713 29 K HN 0.572 nan 8.250 nan 0.000 0.442 30 I N 1.019 121.583 120.570 -0.009 0.000 2.315 30 I HA -0.277 3.892 4.170 -0.001 0.000 0.248 30 I C 2.818 178.934 176.117 -0.002 0.000 1.117 30 I CA 1.122 62.419 61.300 -0.005 0.000 1.404 30 I CB -0.262 37.738 38.000 -0.001 0.000 1.071 30 I HN 0.272 nan 8.210 nan 0.000 0.419 31 Q N 1.025 120.824 119.800 -0.001 0.000 2.124 31 Q HA -0.249 4.090 4.340 -0.001 0.000 0.202 31 Q C 1.621 177.620 176.000 -0.002 0.000 0.977 31 Q CA 1.827 57.630 55.803 -0.000 0.000 0.850 31 Q CB 0.062 28.801 28.738 0.001 0.000 0.901 31 Q HN 0.422 nan 8.270 nan 0.000 0.429 32 D N 0.350 120.747 120.400 -0.005 0.000 2.182 32 D HA -0.139 4.500 4.640 -0.001 0.000 0.201 32 D C 1.376 177.672 176.300 -0.007 0.000 0.986 32 D CA 1.311 55.307 54.000 -0.007 0.000 0.847 32 D CB 0.080 40.874 40.800 -0.011 0.000 0.942 32 D HN 0.323 nan 8.370 nan 0.000 0.467 33 K N -0.335 120.061 120.400 -0.007 0.000 2.334 33 K HA 0.073 4.393 4.320 -0.001 0.000 0.195 33 K C 1.166 177.765 176.600 -0.001 0.000 1.045 33 K CA 0.500 56.783 56.287 -0.006 0.000 1.004 33 K CB 0.707 33.203 32.500 -0.007 0.000 0.837 33 K HN -0.048 nan 8.250 nan 0.000 0.510 34 E N -0.956 119.244 120.200 0.000 0.000 2.571 34 E HA 0.104 4.453 4.350 -0.001 0.000 0.222 34 E C 0.928 177.530 176.600 0.003 0.000 0.904 34 E CA 0.565 56.967 56.400 0.003 0.000 1.157 34 E CB 1.379 31.083 29.700 0.005 0.000 1.158 34 E HN 0.317 nan 8.360 nan 0.000 0.540 35 G N 2.186 110.987 108.800 0.002 0.000 2.184 35 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.264 35 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.264 35 G C 0.353 175.255 174.900 0.003 0.000 0.975 35 G CA 0.480 45.581 45.100 0.002 0.000 0.642 35 G HN 0.258 nan 8.290 nan 0.000 0.536 36 I N 2.354 122.927 120.570 0.004 0.000 2.396 36 I HA 0.296 4.466 4.170 -0.001 0.000 0.289 36 I C -1.840 174.280 176.117 0.005 0.000 1.056 36 I CA -2.155 59.149 61.300 0.006 0.000 1.365 36 I CB 1.024 39.028 38.000 0.008 0.000 1.407 36 I HN -0.128 nan 8.210 nan 0.000 0.509 37 P HA 0.125 nan 4.420 nan 0.000 0.271 37 P C -2.056 175.248 177.300 0.007 0.000 1.216 37 P CA -1.290 61.813 63.100 0.005 0.000 0.776 37 P CB 0.210 31.913 31.700 0.005 0.000 0.881 38 P HA -0.264 nan 4.420 nan 0.000 0.218 38 P C 1.107 178.412 177.300 0.009 0.000 1.154 38 P CA 1.736 64.840 63.100 0.008 0.000 0.872 38 P CB -0.289 31.416 31.700 0.008 0.000 0.790 39 D N -0.530 119.876 120.400 0.009 0.000 2.263 39 D HA -0.198 4.441 4.640 -0.001 0.000 0.208 39 D C 1.346 177.652 176.300 0.009 0.000 0.971 39 D CA 1.165 55.170 54.000 0.009 0.000 0.867 39 D CB -0.929 39.876 40.800 0.008 0.000 0.929 39 D HN 0.302 nan 8.370 nan 0.000 0.492 40 Q N -0.421 119.384 119.800 0.009 0.000 2.246 40 Q HA 0.156 4.495 4.340 -0.001 0.000 0.202 40 Q C -0.002 176.005 176.000 0.011 0.000 0.883 40 Q CA -0.024 55.785 55.803 0.009 0.000 0.952 40 Q CB 0.530 29.273 28.738 0.008 0.000 1.078 40 Q HN 0.373 nan 8.270 nan 0.000 0.493 41 Q N 0.643 120.450 119.800 0.012 0.000 2.322 41 Q HA 0.453 4.793 4.340 -0.001 0.000 0.265 41 Q C -0.917 175.091 176.000 0.014 0.000 0.985 41 Q CA -0.692 55.119 55.803 0.013 0.000 0.849 41 Q CB 1.743 30.488 28.738 0.012 0.000 1.274 41 Q HN -0.138 nan 8.270 nan 0.000 0.449 42 R N 2.861 123.371 120.500 0.016 0.000 2.343 42 R HA 0.467 4.806 4.340 -0.001 0.000 0.320 42 R C -1.665 174.648 176.300 0.021 0.000 0.956 42 R CA -0.311 55.798 56.100 0.016 0.000 0.836 42 R CB 0.590 30.899 30.300 0.015 0.000 1.151 42 R HN 0.584 nan 8.270 nan 0.000 0.450 43 L N 5.708 126.938 121.223 0.012 0.000 2.309 43 L HA 0.579 4.918 4.340 -0.001 0.000 0.282 43 L C -0.183 176.695 176.870 0.014 0.000 1.036 43 L CA -0.690 54.161 54.840 0.017 0.000 0.806 43 L CB 1.410 43.466 42.059 -0.005 0.000 1.220 43 L HN 0.531 nan 8.230 nan 0.000 0.429 44 I N 2.712 123.324 120.570 0.070 0.000 2.545 44 I HA 0.410 4.580 4.170 -0.001 0.000 0.292 44 I C -1.223 175.011 176.117 0.196 0.000 1.040 44 I CA -0.511 60.837 61.300 0.080 0.000 1.068 44 I CB 2.372 40.410 38.000 0.064 0.000 1.251 44 I HN 0.359 nan 8.210 nan 0.000 0.424 45 F N 5.468 125.388 119.950 -0.050 0.000 2.557 45 F HA 0.655 5.181 4.527 -0.000 0.000 0.316 45 F C 0.475 176.275 175.800 0.001 0.000 1.141 45 F CA -0.661 57.334 58.000 -0.008 0.000 0.922 45 F CB 1.801 40.758 39.000 -0.073 0.000 1.194 45 F HN 0.657 nan 8.300 nan 0.000 0.443 46 A N 4.029 126.454 122.820 -0.658 0.000 2.560 46 A HA 0.147 4.467 4.320 -0.001 0.000 0.299 46 A C 1.697 179.157 177.584 -0.208 0.000 1.484 46 A CA 1.554 53.290 52.037 -0.502 0.000 0.749 46 A CB -2.129 16.492 19.000 -0.631 0.000 1.072 46 A HN 2.735 nan 8.150 nan 0.000 0.426 47 G N -1.451 107.264 108.800 -0.141 0.000 2.270 47 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.268 47 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.268 47 G C 0.291 175.161 174.900 -0.049 0.000 0.982 47 G CA 1.317 46.364 45.100 -0.088 0.000 0.628 47 G HN 1.149 nan 8.290 nan 0.000 0.544 48 K N 0.920 121.296 120.400 -0.040 0.000 2.234 48 K HA 0.333 4.653 4.320 -0.001 0.000 0.282 48 K C 0.515 177.095 176.600 -0.033 0.000 1.039 48 K CA -0.374 55.907 56.287 -0.009 0.000 0.928 48 K CB 0.998 33.518 32.500 0.034 0.000 1.039 48 K HN 0.396 nan 8.250 nan 0.000 0.470 49 Q N 4.663 124.453 119.800 -0.016 0.000 2.293 49 Q HA 0.125 4.465 4.340 -0.001 0.000 0.263 49 Q C -0.922 175.046 176.000 -0.053 0.000 1.002 49 Q CA -0.289 55.501 55.803 -0.023 0.000 0.910 49 Q CB 0.470 29.210 28.738 0.003 0.000 1.185 49 Q HN 0.481 nan 8.270 nan 0.000 0.401 50 L N 3.998 125.149 121.223 -0.121 0.000 2.326 50 L HA 0.309 4.649 4.340 -0.001 0.000 0.278 50 L C 0.110 176.979 176.870 -0.001 0.000 1.092 50 L CA -0.299 54.407 54.840 -0.223 0.000 0.810 50 L CB 0.998 42.843 42.059 -0.357 0.000 1.153 50 L HN 0.642 nan 8.230 nan 0.000 0.439 51 E N 1.797 122.090 120.200 0.154 0.000 2.227 51 E HA 0.058 4.407 4.350 -0.001 0.000 0.282 51 E C -0.196 176.482 176.600 0.130 0.000 1.015 51 E CA -0.730 55.757 56.400 0.145 0.000 0.823 51 E CB 1.542 31.343 29.700 0.167 0.000 1.081 51 E HN 0.501 nan 8.360 nan 0.000 0.396 52 D N 3.018 123.464 120.400 0.076 0.000 2.157 52 D HA -0.183 4.457 4.640 -0.001 0.000 0.191 52 D C 1.825 178.163 176.300 0.064 0.000 1.004 52 D CA 1.657 55.692 54.000 0.059 0.000 0.854 52 D CB -0.260 40.563 40.800 0.039 0.000 0.936 52 D HN 0.733 nan 8.370 nan 0.000 0.446 53 G N 0.098 108.935 108.800 0.061 0.000 2.534 53 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.217 53 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.217 53 G C 0.835 175.761 174.900 0.043 0.000 1.128 53 G CA 0.017 45.143 45.100 0.043 0.000 0.784 53 G HN 0.190 nan 8.290 nan 0.000 0.542 54 R N 0.349 120.894 120.500 0.076 0.000 2.528 54 R HA 0.456 4.795 4.340 -0.001 0.000 0.271 54 R C 0.587 176.932 176.300 0.075 0.000 1.056 54 R CA -0.084 56.042 56.100 0.043 0.000 1.117 54 R CB 0.695 30.990 30.300 -0.009 0.000 1.085 54 R HN 0.208 nan 8.270 nan 0.000 0.530 55 T N -1.720 112.842 114.554 0.014 0.000 2.824 55 T HA 0.222 4.571 4.350 -0.001 0.000 0.277 55 T C 1.491 176.238 174.700 0.077 0.000 0.975 55 T CA -0.807 61.310 62.100 0.029 0.000 0.966 55 T CB 0.583 69.444 68.868 -0.010 0.000 1.054 55 T HN 0.430 nan 8.240 nan 0.000 0.533 56 L N 0.802 122.055 121.223 0.050 0.000 2.156 56 L HA -0.036 4.303 4.340 -0.001 0.000 0.208 56 L C 3.110 179.993 176.870 0.022 0.000 1.095 56 L CA 1.316 56.181 54.840 0.042 0.000 0.770 56 L CB -0.701 41.338 42.059 -0.034 0.000 0.914 56 L HN 0.925 nan 8.230 nan 0.000 0.439 57 S N -1.267 114.427 115.700 -0.009 0.000 2.423 57 S HA -0.158 4.312 4.470 -0.001 0.000 0.231 57 S C 1.476 176.053 174.600 -0.038 0.000 1.014 57 S CA 0.970 59.158 58.200 -0.021 0.000 0.965 57 S CB -0.342 62.841 63.200 -0.029 0.000 0.785 57 S HN 0.329 nan 8.310 nan 0.000 0.495 58 D N 0.936 121.280 120.400 -0.093 0.000 2.182 58 D HA -0.058 4.581 4.640 -0.001 0.000 0.201 58 D C 0.795 176.921 176.300 -0.289 0.000 0.986 58 D CA 1.137 54.999 54.000 -0.230 0.000 0.847 58 D CB -0.327 40.251 40.800 -0.371 0.000 0.942 58 D HN 0.662 nan 8.370 nan 0.000 0.467 59 Y N -0.543 119.769 120.300 0.019 0.000 2.485 59 Y HA 0.117 4.667 4.550 -0.001 0.000 0.260 59 Y C 0.626 176.582 175.900 0.094 0.000 1.173 59 Y CA -0.477 57.668 58.100 0.075 0.000 1.252 59 Y CB 0.160 38.669 38.460 0.082 0.000 1.123 59 Y HN -0.205 nan 8.280 nan 0.000 0.524 60 N N 1.070 119.849 118.700 0.131 0.000 2.725 60 N HA -0.236 4.504 4.740 -0.001 0.000 0.249 60 N C -0.732 174.815 175.510 0.062 0.000 1.103 60 N CA 0.341 53.453 53.050 0.103 0.000 0.707 60 N CB -1.382 37.192 38.487 0.145 0.000 1.043 60 N HN 0.390 nan 8.380 nan 0.000 0.553 61 I N 0.852 121.368 120.570 -0.091 0.000 2.494 61 I HA -0.015 4.155 4.170 -0.001 0.000 0.289 61 I C 0.996 177.020 176.117 -0.155 0.000 1.106 61 I CA 0.220 61.313 61.300 -0.344 0.000 1.369 61 I CB 0.435 38.148 38.000 -0.479 0.000 1.410 61 I HN 0.161 nan 8.210 nan 0.000 0.523 62 Q N 5.598 125.345 119.800 -0.088 0.000 2.252 62 Q HA 0.337 4.677 4.340 -0.001 0.000 0.256 62 Q C -0.209 175.771 176.000 -0.033 0.000 1.020 62 Q CA -0.998 54.789 55.803 -0.028 0.000 0.913 62 Q CB 1.523 30.279 28.738 0.029 0.000 1.286 62 Q HN 0.438 nan 8.270 nan 0.000 0.480 63 K N 1.370 121.759 120.400 -0.018 0.000 2.524 63 K HA -0.133 4.187 4.320 -0.001 0.000 0.279 63 K C -0.325 176.282 176.600 0.012 0.000 0.993 63 K CA 0.547 56.819 56.287 -0.026 0.000 1.030 63 K CB 0.328 32.822 32.500 -0.010 0.000 0.891 63 K HN 0.429 nan 8.250 nan 0.000 0.488 64 E N 0.042 120.229 120.200 -0.022 0.000 3.286 64 E HA -0.177 4.173 4.350 -0.001 0.000 0.292 64 E C -0.694 176.054 176.600 0.247 0.000 0.928 64 E CA 0.935 57.420 56.400 0.141 0.000 0.982 64 E CB -1.942 27.899 29.700 0.234 0.000 1.500 64 E HN 0.586 nan 8.360 nan 0.000 0.441 65 S N 0.321 116.088 115.700 0.112 0.000 2.585 65 S HA 0.325 4.795 4.470 -0.001 0.000 0.273 65 S C 0.434 175.174 174.600 0.234 0.000 1.339 65 S CA 0.145 58.447 58.200 0.170 0.000 1.028 65 S CB 1.113 64.303 63.200 -0.017 0.000 0.906 65 S HN 0.158 nan 8.310 nan 0.000 0.528 66 T N 3.476 118.207 114.554 0.295 0.000 2.791 66 T HA 0.462 4.812 4.350 -0.001 0.000 0.288 66 T C -0.305 174.493 174.700 0.164 0.000 0.999 66 T CA -0.459 61.759 62.100 0.197 0.000 0.952 66 T CB 0.230 69.147 68.868 0.081 0.000 0.938 66 T HN 0.326 nan 8.240 nan 0.000 0.444 67 L N 3.212 124.469 121.223 0.056 0.000 2.375 67 L HA 0.555 4.895 4.340 -0.001 0.000 0.268 67 L C 0.323 177.118 176.870 -0.125 0.000 1.058 67 L CA -1.158 53.726 54.840 0.074 0.000 0.803 67 L CB 0.868 42.947 42.059 0.034 0.000 1.212 67 L HN 0.525 nan 8.230 nan 0.000 0.451 68 H N 2.196 121.322 119.070 0.093 0.000 2.481 68 H HA 0.333 4.889 4.556 -0.000 0.000 0.333 68 H C -0.929 174.419 175.328 0.034 0.000 1.066 68 H CA -0.735 55.345 56.048 0.054 0.000 1.209 68 H CB 2.678 32.462 29.762 0.036 0.000 1.445 68 H HN 0.228 nan 8.280 nan 0.000 0.488 69 L N 5.190 126.483 121.223 0.117 0.000 2.264 69 L HA 0.306 4.646 4.340 -0.001 0.000 0.289 69 L C -0.483 176.429 176.870 0.071 0.000 1.044 69 L CA -0.601 54.283 54.840 0.072 0.000 0.807 69 L CB 0.762 42.847 42.059 0.043 0.000 1.192 69 L HN 0.407 nan 8.230 nan 0.000 0.425 70 V N 3.233 123.179 119.914 0.053 0.000 2.735 70 V HA 0.549 4.669 4.120 -0.001 0.000 0.310 70 V C -0.314 175.795 176.094 0.025 0.000 1.061 70 V CA -1.180 61.143 62.300 0.037 0.000 0.913 70 V CB 1.661 33.502 31.823 0.029 0.000 1.005 70 V HN 0.741 nan 8.190 nan 0.000 0.428 71 L N 3.522 124.757 121.223 0.020 0.000 2.499 71 L HA 0.377 4.717 4.340 -0.001 0.000 0.273 71 L C 0.522 177.399 176.870 0.012 0.000 1.195 71 L CA 0.631 55.480 54.840 0.015 0.000 0.882 71 L CB 0.269 42.335 42.059 0.012 0.000 1.133 71 L HN 0.960 nan 8.230 nan 0.000 0.483 72 R N 5.617 126.124 120.500 0.011 0.000 2.246 72 R HA 0.499 4.839 4.340 -0.001 0.000 0.332 72 R C -1.075 175.230 176.300 0.008 0.000 0.974 72 R CA -0.574 55.532 56.100 0.010 0.000 0.837 72 R CB 0.450 30.756 30.300 0.011 0.000 1.145 72 R HN 0.712 nan 8.270 nan 0.000 0.467 73 L N 2.864 124.091 121.223 0.007 0.000 2.431 73 L HA 0.547 4.887 4.340 -0.001 0.000 0.260 73 L C 1.502 178.375 176.870 0.006 0.000 1.098 73 L CA -0.820 54.024 54.840 0.006 0.000 0.800 73 L CB 0.533 42.595 42.059 0.005 0.000 1.210 73 L HN 0.734 nan 8.230 nan 0.000 0.465 74 R N 0.000 120.503 120.500 0.005 0.000 2.786 74 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 74 R CA 0.000 56.103 56.100 0.005 0.000 0.921 74 R CB 0.000 30.303 30.300 0.005 0.000 0.687 74 R HN 0.000 nan 8.270 nan 0.000 0.535