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 2ou1_1_L DATA FIRST_RESID 4 DATA SEQUENCE EPCXESLVSQ YFQTVTDYGK DLMEKVKSPE LQAEAKSYFE KSKEQLTPLI DATA SEQUENCE KKAGTELVNF LSYFVELGTQ PAT 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 4 E HA 0.000 nan 4.350 nan 0.000 0.000 4 E C 0.000 176.598 176.600 -0.003 0.000 0.000 4 E CA 0.000 56.400 56.400 -0.001 0.000 0.000 4 E CB 0.000 29.699 29.700 -0.002 0.000 0.000 5 P HA 0.363 nan 4.420 nan 0.000 0.454 5 P C 0.309 177.605 177.300 -0.007 0.000 0.934 5 P CA 0.323 63.421 63.100 -0.005 0.000 2.042 5 P CB 0.594 32.293 31.700 -0.002 0.000 1.105 9 S N 1.821 117.468 115.700 -0.090 0.000 2.474 9 S HA 0.045 4.515 4.470 -0.000 0.000 0.235 9 S C 2.123 176.590 174.600 -0.221 0.000 0.997 9 S CA 0.768 58.896 58.200 -0.120 0.000 0.949 9 S CB -0.336 62.808 63.200 -0.094 0.000 0.766 9 S HN 0.193 nan 8.310 nan 0.000 0.517 10 L N 1.017 122.069 121.223 -0.285 0.000 2.093 10 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 10 L C 2.589 178.907 176.870 -0.919 0.000 1.085 10 L CA 0.786 55.270 54.840 -0.594 0.000 0.755 10 L CB -0.762 41.039 42.059 -0.430 0.000 0.904 10 L HN 0.235 nan 8.230 nan 0.000 0.435 11 V N -0.019 119.627 119.914 -0.446 0.000 2.343 11 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 11 V C 2.723 178.680 176.094 -0.229 0.000 1.051 11 V CA 2.024 64.153 62.300 -0.285 0.000 1.036 11 V CB -0.813 31.009 31.823 -0.002 0.000 0.654 11 V HN 0.622 nan 8.190 nan 0.000 0.451 12 S N 0.164 115.774 115.700 -0.150 0.000 2.356 12 S HA -0.301 4.169 4.470 -0.000 0.000 0.223 12 S C 1.945 176.476 174.600 -0.115 0.000 1.032 12 S CA 1.591 59.759 58.200 -0.052 0.000 1.005 12 S CB -0.586 62.584 63.200 -0.049 0.000 0.867 12 S HN 0.674 nan 8.310 nan 0.000 0.449 13 Q N 0.428 120.075 119.800 -0.255 0.000 2.096 13 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 13 Q C 2.069 177.980 176.000 -0.148 0.000 0.982 13 Q CA 2.025 57.693 55.803 -0.225 0.000 0.850 13 Q CB -0.495 28.064 28.738 -0.298 0.000 0.901 13 Q HN 0.793 nan 8.270 nan 0.000 0.422 14 Y N -0.875 119.283 120.300 -0.237 0.000 2.145 14 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 14 Y C 1.913 177.636 175.900 -0.296 0.000 1.145 14 Y CA 0.443 58.337 58.100 -0.343 0.000 1.148 14 Y CB -0.188 37.920 38.460 -0.585 0.000 0.981 14 Y HN 0.097 nan 8.280 nan 0.000 0.507 15 F N -0.182 119.827 119.950 0.099 0.000 2.558 15 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 15 F C 2.182 177.959 175.800 -0.038 0.000 1.119 15 F CA 0.339 58.356 58.000 0.028 0.000 1.451 15 F CB -0.108 38.911 39.000 0.033 0.000 1.091 15 F HN 0.095 nan 8.300 nan 0.000 0.563 16 Q N -0.266 119.580 119.800 0.078 0.000 2.187 16 Q HA -0.089 4.251 4.340 -0.000 0.000 0.199 16 Q C 1.969 177.916 176.000 -0.087 0.000 0.957 16 Q CA 1.541 57.344 55.803 0.001 0.000 0.857 16 Q CB -0.133 28.592 28.738 -0.022 0.000 0.929 16 Q HN 0.279 nan 8.270 nan 0.000 0.453 17 T N 0.273 114.735 114.554 -0.154 0.000 2.951 17 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 17 T C 1.931 176.170 174.700 -0.768 0.000 1.073 17 T CA 0.745 62.617 62.100 -0.380 0.000 1.134 17 T CB 0.041 68.714 68.868 -0.326 0.000 0.884 17 T HN 0.038 nan 8.240 nan 0.000 0.479 18 V N 1.794 121.466 119.914 -0.403 0.000 2.427 18 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 18 V C 2.727 178.775 176.094 -0.077 0.000 1.051 18 V CA 1.750 63.929 62.300 -0.202 0.000 1.048 18 V CB -1.095 30.832 31.823 0.173 0.000 0.666 18 V HN 0.499 nan 8.190 nan 0.000 0.456 19 T N -0.413 114.104 114.554 -0.062 0.000 2.867 19 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 19 T C 1.586 176.267 174.700 -0.030 0.000 1.057 19 T CA 1.459 63.549 62.100 -0.016 0.000 1.136 19 T CB -0.311 68.552 68.868 -0.009 0.000 0.874 19 T HN 0.476 nan 8.240 nan 0.000 0.466 20 D N 0.362 120.695 120.400 -0.112 0.000 2.183 20 D HA -0.025 4.615 4.640 -0.000 0.000 0.203 20 D C 1.764 178.086 176.300 0.038 0.000 0.969 20 D CA 0.911 54.868 54.000 -0.072 0.000 0.842 20 D CB -0.260 40.464 40.800 -0.126 0.000 0.957 20 D HN 0.552 nan 8.370 nan 0.000 0.484 21 Y N 0.953 121.275 120.300 0.035 0.000 2.200 21 Y HA -0.092 4.457 4.550 -0.000 0.000 0.290 21 Y C 2.725 178.639 175.900 0.023 0.000 1.137 21 Y CA 0.588 58.705 58.100 0.029 0.000 1.163 21 Y CB -0.196 38.286 38.460 0.036 0.000 0.988 21 Y HN 0.009 nan 8.280 nan 0.000 0.518 22 G N 0.121 109.027 108.800 0.177 0.000 2.443 22 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.219 22 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.219 22 G C 1.511 176.454 174.900 0.071 0.000 1.131 22 G CA 0.538 45.700 45.100 0.103 0.000 0.775 22 G HN 0.312 nan 8.290 nan 0.000 0.547 23 K N 0.240 120.678 120.400 0.064 0.000 2.167 23 K HA 0.016 4.336 4.320 -0.000 0.000 0.203 23 K C 1.877 178.507 176.600 0.050 0.000 1.052 23 K CA 0.927 57.240 56.287 0.043 0.000 0.956 23 K CB 0.057 32.574 32.500 0.028 0.000 0.735 23 K HN 0.108 nan 8.250 nan 0.000 0.451 24 D N 1.218 121.664 120.400 0.076 0.000 2.117 24 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 24 D C 1.893 178.224 176.300 0.051 0.000 0.982 24 D CA 1.014 55.057 54.000 0.071 0.000 0.828 24 D CB 0.005 40.871 40.800 0.109 0.000 0.967 24 D HN 0.131 nan 8.370 nan 0.000 0.464 25 L N 0.324 121.582 121.223 0.058 0.000 2.217 25 L HA 0.005 4.345 4.340 -0.000 0.000 0.211 25 L C 2.496 179.382 176.870 0.027 0.000 1.107 25 L CA 0.334 55.196 54.840 0.037 0.000 0.783 25 L CB -0.228 41.855 42.059 0.040 0.000 0.919 25 L HN 0.015 nan 8.230 nan 0.000 0.442 26 M N -0.118 119.501 119.600 0.031 0.000 2.296 26 M HA -0.197 4.283 4.480 -0.000 0.000 0.265 26 M C 1.882 178.191 176.300 0.014 0.000 1.064 26 M CA 1.680 56.993 55.300 0.021 0.000 1.109 26 M CB 0.071 32.684 32.600 0.022 0.000 1.396 26 M HN 0.217 nan 8.290 nan 0.000 0.430 27 E N -0.108 120.102 120.200 0.016 0.000 2.158 27 E HA -0.138 4.211 4.350 -0.000 0.000 0.191 27 E C 1.669 178.272 176.600 0.004 0.000 0.982 27 E CA 0.839 57.245 56.400 0.009 0.000 0.823 27 E CB 0.072 29.780 29.700 0.013 0.000 0.766 27 E HN 0.528 nan 8.360 nan 0.000 0.468 28 K N 0.469 120.873 120.400 0.006 0.000 2.432 28 K HA -0.012 4.308 4.320 -0.000 0.000 0.196 28 K C 1.889 178.486 176.600 -0.005 0.000 1.038 28 K CA 0.320 56.606 56.287 -0.001 0.000 0.986 28 K CB 0.415 32.916 32.500 0.002 0.000 0.782 28 K HN -0.001 nan 8.250 nan 0.000 0.485 29 V N 0.756 120.669 119.914 -0.001 0.000 2.949 29 V HA -0.042 4.078 4.120 -0.000 0.000 0.245 29 V C 1.466 177.555 176.094 -0.008 0.000 1.086 29 V CA 1.102 63.400 62.300 -0.004 0.000 1.097 29 V CB 0.076 31.900 31.823 0.002 0.000 0.762 29 V HN 0.123 nan 8.190 nan 0.000 0.470 30 K N 0.643 121.039 120.400 -0.006 0.000 2.288 30 K HA -0.059 4.261 4.320 -0.000 0.000 0.201 30 K C 2.220 178.810 176.600 -0.017 0.000 1.048 30 K CA 1.367 57.648 56.287 -0.009 0.000 0.956 30 K CB -0.094 32.404 32.500 -0.004 0.000 0.746 30 K HN 0.687 nan 8.250 nan 0.000 0.461 31 S N 1.639 117.328 115.700 -0.019 0.000 2.345 31 S HA -0.053 4.417 4.470 -0.000 0.000 0.220 31 S C -0.799 173.775 174.600 -0.042 0.000 1.031 31 S CA 0.678 58.861 58.200 -0.028 0.000 0.996 31 S CB -1.457 61.728 63.200 -0.026 0.000 0.882 31 S HN 0.134 nan 8.310 nan 0.000 0.445 32 P HA 0.018 nan 4.420 nan 0.000 0.230 32 P C 0.522 177.783 177.300 -0.065 0.000 1.158 32 P CA 0.840 63.901 63.100 -0.065 0.000 0.769 32 P CB -0.194 31.473 31.700 -0.057 0.000 0.807 33 E N -0.098 120.076 120.200 -0.043 0.000 2.512 33 E HA 0.024 4.374 4.350 -0.000 0.000 0.195 33 E C 0.821 177.399 176.600 -0.037 0.000 1.083 33 E CA 0.357 56.737 56.400 -0.034 0.000 0.873 33 E CB -0.134 29.556 29.700 -0.018 0.000 0.897 33 E HN 0.318 nan 8.360 nan 0.000 0.514 34 L N -3.908 117.285 121.223 -0.050 0.000 4.368 34 L HA 0.207 4.547 4.340 -0.000 0.000 0.430 34 L C 0.053 176.884 176.870 -0.065 0.000 1.098 34 L CA -0.252 54.559 54.840 -0.048 0.000 1.557 34 L CB -0.280 41.760 42.059 -0.031 0.000 1.638 34 L HN -0.193 nan 8.230 nan 0.000 0.622 35 Q N 1.526 121.277 119.800 -0.082 0.000 2.306 35 Q HA 0.685 5.025 4.340 -0.000 0.000 0.241 35 Q C 0.410 176.325 176.000 -0.142 0.000 0.948 35 Q CA 0.272 56.017 55.803 -0.096 0.000 0.886 35 Q CB 1.810 30.494 28.738 -0.090 0.000 1.227 35 Q HN 0.424 nan 8.270 nan 0.000 0.457 36 A N 3.147 125.882 122.820 -0.142 0.000 3.105 36 A HA 0.056 4.375 4.320 -0.000 0.000 0.272 36 A C 0.730 178.156 177.584 -0.262 0.000 1.466 36 A CA -0.106 51.818 52.037 -0.188 0.000 1.101 36 A CB -0.251 18.671 19.000 -0.131 0.000 1.065 36 A HN 0.905 nan 8.150 nan 0.000 0.643 37 E N 1.169 121.201 120.200 -0.279 0.000 1.998 37 E HA 0.003 4.353 4.350 -0.000 0.000 0.195 37 E C 1.607 177.839 176.600 -0.612 0.000 0.994 37 E CA 2.097 58.304 56.400 -0.321 0.000 0.835 37 E CB -0.201 29.368 29.700 -0.218 0.000 0.786 37 E HN 0.438 nan 8.360 nan 0.000 0.467 38 A N -0.644 121.829 122.820 -0.579 0.000 2.431 38 A HA 0.226 4.546 4.320 -0.000 0.000 0.239 38 A C 1.694 178.883 177.584 -0.658 0.000 1.230 38 A CA 0.185 51.776 52.037 -0.744 0.000 0.928 38 A CB -0.162 18.702 19.000 -0.226 0.000 1.006 38 A HN 0.186 nan 8.150 nan 0.000 0.520 39 K N 0.810 120.809 120.400 -0.669 0.000 2.296 39 K HA -0.086 4.234 4.320 -0.000 0.000 0.200 39 K C 1.947 178.327 176.600 -0.366 0.000 1.048 39 K CA 1.405 57.223 56.287 -0.782 0.000 0.966 39 K CB -0.009 32.194 32.500 -0.495 0.000 0.754 39 K HN 0.571 nan 8.250 nan 0.000 0.466 40 S N -0.621 114.877 115.700 -0.337 0.000 2.428 40 S HA -0.113 4.356 4.470 -0.000 0.000 0.230 40 S C 1.758 176.389 174.600 0.052 0.000 1.014 40 S CA 0.463 58.573 58.200 -0.149 0.000 0.957 40 S CB -0.583 62.494 63.200 -0.204 0.000 0.784 40 S HN 0.411 nan 8.310 nan 0.000 0.499 41 Y N 0.293 120.605 120.300 0.020 0.000 2.439 41 Y HA 0.101 4.651 4.550 -0.000 0.000 0.292 41 Y C 2.003 178.046 175.900 0.238 0.000 1.130 41 Y CA 0.331 58.490 58.100 0.099 0.000 1.254 41 Y CB -0.426 38.085 38.460 0.086 0.000 1.000 41 Y HN 0.251 nan 8.280 nan 0.000 0.554 42 F N 0.726 120.752 119.950 0.127 0.000 2.216 42 F HA -0.212 4.315 4.527 -0.000 0.000 0.300 42 F C 1.880 177.715 175.800 0.059 0.000 1.085 42 F CA 0.920 58.963 58.000 0.072 0.000 1.326 42 F CB 0.060 39.080 39.000 0.033 0.000 1.027 42 F HN 0.220 nan 8.300 nan 0.000 0.497 43 E N -0.142 120.215 120.200 0.262 0.000 2.201 43 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 43 E C 1.889 178.568 176.600 0.130 0.000 0.957 43 E CA 0.226 56.718 56.400 0.153 0.000 0.858 43 E CB 0.087 29.854 29.700 0.111 0.000 0.816 43 E HN 0.330 nan 8.360 nan 0.000 0.475 44 K N 1.019 121.520 120.400 0.168 0.000 2.001 44 K HA -0.087 4.232 4.320 -0.000 0.000 0.208 44 K C 2.424 179.082 176.600 0.097 0.000 1.048 44 K CA 1.691 58.061 56.287 0.139 0.000 0.932 44 K CB -0.119 32.500 32.500 0.199 0.000 0.715 44 K HN 0.043 nan 8.250 nan 0.000 0.437 45 S N 1.192 116.958 115.700 0.111 0.000 2.447 45 S HA -0.112 4.358 4.470 -0.000 0.000 0.233 45 S C 1.903 176.533 174.600 0.049 0.000 1.006 45 S CA 1.008 59.245 58.200 0.062 0.000 0.957 45 S CB -0.024 63.214 63.200 0.064 0.000 0.773 45 S HN 0.211 nan 8.310 nan 0.000 0.507 46 K N 1.310 121.748 120.400 0.064 0.000 2.228 46 K HA 0.072 4.392 4.320 -0.000 0.000 0.202 46 K C 1.431 178.051 176.600 0.035 0.000 1.051 46 K CA 0.851 57.162 56.287 0.040 0.000 0.960 46 K CB -0.025 32.502 32.500 0.046 0.000 0.743 46 K HN 0.432 nan 8.250 nan 0.000 0.458 47 E N 0.138 120.364 120.200 0.045 0.000 2.416 47 E HA -0.039 4.311 4.350 -0.000 0.000 0.189 47 E C 0.626 177.241 176.600 0.025 0.000 1.091 47 E CA 0.156 56.576 56.400 0.034 0.000 0.889 47 E CB 0.456 30.181 29.700 0.042 0.000 1.015 47 E HN 0.335 nan 8.360 nan 0.000 0.479 48 Q N -0.606 119.207 119.800 0.022 0.000 2.157 48 Q HA 0.186 4.526 4.340 -0.000 0.000 0.235 48 Q C 1.639 177.644 176.000 0.009 0.000 0.803 48 Q CA -0.083 55.728 55.803 0.013 0.000 0.967 48 Q CB 0.821 29.565 28.738 0.011 0.000 1.150 48 Q HN 0.243 nan 8.270 nan 0.000 0.482 49 L N -0.248 120.982 121.223 0.010 0.000 2.286 49 L HA 0.059 4.399 4.340 -0.000 0.000 0.203 49 L C 1.732 178.604 176.870 0.004 0.000 1.068 49 L CA 1.051 55.894 54.840 0.005 0.000 0.811 49 L CB 0.331 42.392 42.059 0.003 0.000 0.989 49 L HN 0.093 nan 8.230 nan 0.000 0.467 50 T N 0.219 114.776 114.554 0.007 0.000 2.896 50 T HA 0.018 4.367 4.350 -0.000 0.000 0.263 50 T C -0.981 173.721 174.700 0.003 0.000 1.050 50 T CA 0.781 62.884 62.100 0.005 0.000 1.140 50 T CB -0.709 68.163 68.868 0.007 0.000 0.877 50 T HN 0.230 nan 8.240 nan 0.000 0.457 51 P HA 0.169 nan 4.420 nan 0.000 0.222 51 P C 1.385 178.684 177.300 -0.001 0.000 1.153 51 P CA 0.579 63.681 63.100 0.002 0.000 0.798 51 P CB -0.086 31.617 31.700 0.004 0.000 0.796 52 L N -1.113 120.111 121.223 0.001 0.000 2.156 52 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 52 L C 2.276 179.145 176.870 -0.001 0.000 1.095 52 L CA 1.166 56.006 54.840 0.000 0.000 0.770 52 L CB -0.528 41.533 42.059 0.003 0.000 0.914 52 L HN -0.015 nan 8.230 nan 0.000 0.439 53 I N -0.337 120.233 120.570 -0.000 0.000 2.617 53 I HA -0.213 3.956 4.170 -0.000 0.000 0.256 53 I C 2.154 178.268 176.117 -0.005 0.000 1.167 53 I CA 1.029 62.328 61.300 -0.000 0.000 1.469 53 I CB 0.167 38.168 38.000 0.001 0.000 1.098 53 I HN 0.108 nan 8.210 nan 0.000 0.436 54 K N 1.007 121.403 120.400 -0.007 0.000 2.296 54 K HA -0.090 4.230 4.320 -0.000 0.000 0.200 54 K C 1.877 178.466 176.600 -0.019 0.000 1.048 54 K CA 0.696 56.976 56.287 -0.012 0.000 0.966 54 K CB -0.139 32.355 32.500 -0.009 0.000 0.754 54 K HN 0.152 nan 8.250 nan 0.000 0.466 55 K N -0.072 120.318 120.400 -0.017 0.000 2.365 55 K HA 0.020 4.339 4.320 -0.000 0.000 0.199 55 K C 1.579 178.157 176.600 -0.037 0.000 1.045 55 K CA 0.774 57.046 56.287 -0.026 0.000 0.962 55 K CB 0.042 32.532 32.500 -0.017 0.000 0.759 55 K HN 0.127 nan 8.250 nan 0.000 0.469 56 A N 0.486 123.290 122.820 -0.027 0.000 2.067 56 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 56 A C 2.138 179.692 177.584 -0.050 0.000 1.158 56 A CA 1.572 53.592 52.037 -0.028 0.000 0.661 56 A CB -0.707 18.289 19.000 -0.007 0.000 0.801 56 A HN 0.483 nan 8.150 nan 0.000 0.452 57 G N -1.370 107.401 108.800 -0.049 0.000 2.402 57 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 57 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 57 G C 1.599 176.441 174.900 -0.097 0.000 1.162 57 G CA 1.583 46.647 45.100 -0.059 0.000 0.777 57 G HN 0.470 nan 8.290 nan 0.000 0.539 58 T N -0.390 114.101 114.554 -0.106 0.000 3.088 58 T HA 0.119 4.469 4.350 -0.000 0.000 0.259 58 T C 1.986 176.536 174.700 -0.250 0.000 1.122 58 T CA 1.266 63.280 62.100 -0.143 0.000 1.095 58 T CB -0.035 68.773 68.868 -0.101 0.000 0.930 58 T HN 0.489 nan 8.240 nan 0.000 0.508 59 E N 0.192 120.239 120.200 -0.255 0.000 2.052 59 E HA 0.135 4.485 4.350 -0.000 0.000 0.192 59 E C 2.115 178.355 176.600 -0.600 0.000 0.958 59 E CA 0.488 56.636 56.400 -0.418 0.000 0.835 59 E CB -0.072 29.529 29.700 -0.165 0.000 0.811 59 E HN 0.343 nan 8.360 nan 0.000 0.462 60 L N 1.020 122.112 121.223 -0.218 0.000 1.961 60 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 60 L C 2.565 179.397 176.870 -0.063 0.000 1.072 60 L CA 0.888 55.703 54.840 -0.042 0.000 0.749 60 L CB -0.590 41.488 42.059 0.032 0.000 0.889 60 L HN 0.041 nan 8.230 nan 0.000 0.432 61 V N 0.421 120.283 119.914 -0.088 0.000 2.370 61 V HA -0.334 3.786 4.120 -0.000 0.000 0.252 61 V C 2.202 178.224 176.094 -0.121 0.000 1.068 61 V CA 2.173 64.428 62.300 -0.075 0.000 1.061 61 V CB -0.909 30.867 31.823 -0.078 0.000 0.656 61 V HN 0.494 nan 8.190 nan 0.000 0.455 62 N N -0.069 118.501 118.700 -0.217 0.000 2.142 62 N HA -0.060 4.680 4.740 -0.000 0.000 0.186 62 N C 1.701 177.153 175.510 -0.097 0.000 1.023 62 N CA 1.526 54.433 53.050 -0.239 0.000 0.852 62 N CB -0.491 37.826 38.487 -0.283 0.000 0.998 62 N HN 0.558 nan 8.380 nan 0.000 0.424 63 F N 0.104 120.027 119.950 -0.044 0.000 2.186 63 F HA -0.063 4.463 4.527 -0.000 0.000 0.299 63 F C 1.679 177.307 175.800 -0.286 0.000 1.090 63 F CA -0.015 57.883 58.000 -0.169 0.000 1.307 63 F CB -0.090 38.836 39.000 -0.123 0.000 1.019 63 F HN -0.012 nan 8.300 nan 0.000 0.489 64 L N -0.236 121.079 121.223 0.154 0.000 2.083 64 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 64 L C 2.615 179.543 176.870 0.097 0.000 1.083 64 L CA 1.488 56.456 54.840 0.214 0.000 0.752 64 L CB -1.194 40.959 42.059 0.156 0.000 0.899 64 L HN 0.048 nan 8.230 nan 0.000 0.433 65 S N -1.636 114.036 115.700 -0.046 0.000 2.368 65 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 65 S C 2.144 176.669 174.600 -0.124 0.000 1.029 65 S CA 1.008 59.129 58.200 -0.132 0.000 0.988 65 S CB -0.312 62.717 63.200 -0.284 0.000 0.838 65 S HN 0.472 nan 8.310 nan 0.000 0.462 66 Y N 0.168 120.416 120.300 -0.085 0.000 2.224 66 Y HA -0.058 4.492 4.550 -0.000 0.000 0.289 66 Y C 2.039 177.903 175.900 -0.060 0.000 1.146 66 Y CA 1.511 59.536 58.100 -0.124 0.000 1.182 66 Y CB -0.363 37.958 38.460 -0.232 0.000 0.983 66 Y HN 0.311 nan 8.280 nan 0.000 0.524 67 F N -1.549 118.524 119.950 0.205 0.000 2.186 67 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 67 F C 2.153 178.001 175.800 0.079 0.000 1.090 67 F CA 0.478 58.548 58.000 0.117 0.000 1.307 67 F CB -0.430 38.627 39.000 0.095 0.000 1.019 67 F HN -0.160 nan 8.300 nan 0.000 0.489 68 V N -0.009 120.047 119.914 0.237 0.000 2.453 68 V HA -0.227 3.892 4.120 -0.000 0.000 0.247 68 V C 1.986 178.143 176.094 0.104 0.000 1.048 68 V CA 1.750 64.132 62.300 0.137 0.000 1.049 68 V CB -0.534 31.340 31.823 0.085 0.000 0.672 68 V HN 0.311 nan 8.190 nan 0.000 0.457 69 E N 0.126 120.386 120.200 0.100 0.000 2.051 69 E HA -0.196 4.153 4.350 -0.000 0.000 0.192 69 E C 1.862 178.521 176.600 0.099 0.000 0.991 69 E CA 1.115 57.566 56.400 0.085 0.000 0.799 69 E CB -0.159 29.597 29.700 0.092 0.000 0.748 69 E HN 0.355 nan 8.360 nan 0.000 0.449 70 L N -0.285 121.018 121.223 0.134 0.000 2.610 70 L HA 0.057 4.397 4.340 -0.000 0.000 0.232 70 L C 1.858 178.791 176.870 0.105 0.000 1.149 70 L CA 0.912 55.824 54.840 0.119 0.000 0.872 70 L CB 0.104 42.249 42.059 0.143 0.000 0.992 70 L HN 0.110 nan 8.230 nan 0.000 0.447 71 G N -2.776 106.087 108.800 0.106 0.000 2.944 71 G HA2 0.038 3.997 3.960 -0.000 0.000 0.220 71 G HA3 0.038 3.997 3.960 -0.000 0.000 0.220 71 G C 1.254 176.188 174.900 0.056 0.000 1.100 71 G CA 0.533 45.680 45.100 0.079 0.000 0.780 71 G HN 0.284 nan 8.290 nan 0.000 0.539 72 T N 0.090 114.677 114.554 0.055 0.000 3.056 72 T HA 0.055 4.405 4.350 -0.000 0.000 0.243 72 T C 2.269 176.990 174.700 0.034 0.000 0.995 72 T CA 0.307 62.431 62.100 0.040 0.000 1.091 72 T CB 0.095 68.985 68.868 0.037 0.000 0.990 72 T HN 0.126 nan 8.240 nan 0.000 0.464 73 Q N 0.908 120.731 119.800 0.039 0.000 2.096 73 Q HA -0.071 4.269 4.340 -0.000 0.000 0.204 73 Q C -0.587 175.430 176.000 0.029 0.000 0.982 73 Q CA 1.579 57.401 55.803 0.033 0.000 0.850 73 Q CB -1.100 27.660 28.738 0.037 0.000 0.901 73 Q HN 0.415 nan 8.270 nan 0.000 0.422 74 P HA -0.105 nan 4.420 nan 0.000 0.218 74 P C 0.727 178.039 177.300 0.021 0.000 1.149 74 P CA 1.573 64.689 63.100 0.026 0.000 0.817 74 P CB -0.005 31.712 31.700 0.029 0.000 0.785 75 A N -1.263 121.570 122.820 0.021 0.000 1.968 75 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 75 A C 1.416 179.009 177.584 0.015 0.000 1.169 75 A CA 1.277 53.324 52.037 0.017 0.000 0.638 75 A CB -1.417 17.594 19.000 0.017 0.000 0.812 75 A HN 0.159 nan 8.150 nan 0.000 0.446 76 T N 0.000 114.564 114.554 0.016 0.000 3.816 76 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 76 T CA 0.000 62.108 62.100 0.014 0.000 1.349 76 T CB 0.000 68.877 68.868 0.015 0.000 0.612 76 T HN 0.000 nan 8.240 nan 0.000 0.658