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 2hgi_1_U DATA FIRST_RESID 16 DATA SEQUENCE PSRKAKVKAT LGEFDLRDYR NVEVLKRFLS ETGKILPRRR TGLSGKEQRI DATA SEQUENCE LAKTIKRARI LGLLPFTEKL VRK 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 16 P HA 0.000 nan 4.420 nan 0.000 0.000 16 P C 0.000 177.306 177.300 0.010 0.000 0.000 16 P CA 0.000 63.106 63.100 0.009 0.000 0.000 16 P CB 0.000 31.707 31.700 0.011 0.000 0.000 17 S N 0.534 116.241 115.700 0.012 0.000 2.489 17 S HA 0.252 4.722 4.470 -0.000 0.000 0.237 17 S C -0.160 174.448 174.600 0.013 0.000 1.220 17 S CA -0.386 57.822 58.200 0.013 0.000 1.231 17 S CB -0.610 62.601 63.200 0.017 0.000 0.900 17 S HN 0.147 nan 8.310 nan 0.000 0.492 18 R N 2.149 122.655 120.500 0.011 0.000 3.570 18 R HA 0.336 4.676 4.340 -0.000 0.000 0.233 18 R C 0.277 176.581 176.300 0.007 0.000 1.492 18 R CA -0.022 56.084 56.100 0.010 0.000 1.504 18 R CB 0.145 30.451 30.300 0.009 0.000 1.314 18 R HN 0.519 nan 8.270 nan 0.000 0.687 19 K N -1.259 119.145 120.400 0.006 0.000 2.604 19 K HA 0.194 4.514 4.320 -0.000 0.000 0.201 19 K C 0.906 177.505 176.600 -0.001 0.000 1.733 19 K CA 0.404 56.692 56.287 0.002 0.000 1.115 19 K CB 0.988 33.489 32.500 0.002 0.000 1.532 19 K HN 0.198 nan 8.250 nan 0.000 0.595 20 A N 1.568 124.389 122.820 0.002 0.000 2.083 20 A HA 0.257 4.577 4.320 -0.000 0.000 0.209 20 A C -0.143 177.440 177.584 -0.002 0.000 1.969 20 A CA 0.653 52.688 52.037 -0.004 0.000 0.933 20 A CB 0.109 19.107 19.000 -0.003 0.000 1.304 20 A HN 0.086 nan 8.150 nan 0.000 0.621 21 K N -0.422 119.985 120.400 0.012 0.000 6.744 21 K HA -0.115 4.205 4.320 -0.000 0.000 0.720 21 K C 0.086 176.697 176.600 0.017 0.000 2.325 21 K CA 0.859 57.160 56.287 0.024 0.000 1.691 21 K CB -1.264 31.249 32.500 0.021 0.000 1.863 21 K HN 0.720 nan 8.250 nan 0.000 0.302 22 V N 3.059 123.001 119.914 0.046 0.000 3.174 22 V HA 0.005 4.125 4.120 -0.000 0.000 0.254 22 V C 2.268 178.412 176.094 0.083 0.000 1.120 22 V CA 1.342 63.654 62.300 0.020 0.000 1.114 22 V CB -0.292 31.544 31.823 0.021 0.000 0.756 22 V HN 0.755 nan 8.190 nan 0.000 0.467 23 K N 1.797 122.276 120.400 0.131 0.000 2.209 23 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 23 K C 1.853 178.501 176.600 0.080 0.000 1.048 23 K CA 1.423 57.793 56.287 0.139 0.000 0.940 23 K CB -0.243 32.326 32.500 0.114 0.000 0.729 23 K HN 0.492 nan 8.250 nan 0.000 0.451 24 A N 0.292 123.138 122.820 0.043 0.000 2.278 24 A HA 0.051 4.371 4.320 -0.000 0.000 0.212 24 A C 1.525 179.105 177.584 -0.006 0.000 1.213 24 A CA 0.602 52.650 52.037 0.020 0.000 0.840 24 A CB -0.335 18.672 19.000 0.012 0.000 0.866 24 A HN 0.355 nan 8.150 nan 0.000 0.489 25 T N 0.034 114.575 114.554 -0.022 0.000 2.564 25 T HA 0.032 4.382 4.350 -0.000 0.000 0.259 25 T C 0.749 175.405 174.700 -0.074 0.000 1.087 25 T CA 1.254 63.311 62.100 -0.073 0.000 1.184 25 T CB -0.309 68.471 68.868 -0.146 0.000 0.864 25 T HN 0.360 nan 8.240 nan 0.000 0.403 26 L N 0.337 121.511 121.223 -0.082 0.000 2.332 26 L HA 0.723 5.063 4.340 -0.000 0.000 0.269 26 L C 0.601 177.459 176.870 -0.020 0.000 1.016 26 L CA -0.527 54.256 54.840 -0.095 0.000 0.809 26 L CB 1.124 43.049 42.059 -0.224 0.000 1.280 26 L HN 0.256 nan 8.230 nan 0.000 0.447 27 G N 0.291 109.084 108.800 -0.012 0.000 2.783 27 G HA2 0.112 4.072 3.960 -0.000 0.000 0.182 27 G HA3 0.112 4.072 3.960 -0.000 0.000 0.182 27 G C -0.527 174.423 174.900 0.082 0.000 1.516 27 G CA -0.439 44.681 45.100 0.032 0.000 1.079 27 G HN 0.780 nan 8.290 nan 0.000 0.573 28 E N 0.087 120.336 120.200 0.082 0.000 3.490 28 E HA -0.175 4.175 4.350 -0.000 0.000 0.232 28 E C -1.516 175.213 176.600 0.215 0.000 0.943 28 E CA 0.278 56.745 56.400 0.113 0.000 0.933 28 E CB -0.390 29.353 29.700 0.072 0.000 0.890 28 E HN 0.078 nan 8.360 nan 0.000 0.576 29 F N 4.158 124.118 119.950 0.016 0.000 2.529 29 F HA 0.286 4.813 4.527 -0.000 0.000 0.320 29 F C -0.687 175.115 175.800 0.003 0.000 1.118 29 F CA -1.996 56.015 58.000 0.019 0.000 0.915 29 F CB 1.641 40.670 39.000 0.049 0.000 1.161 29 F HN 0.370 nan 8.300 nan 0.000 0.445 30 D N 4.696 125.016 120.400 -0.133 0.000 2.280 30 D HA 0.336 4.976 4.640 -0.000 0.000 0.243 30 D C -0.051 175.911 176.300 -0.564 0.000 1.129 30 D CA -0.218 53.618 54.000 -0.274 0.000 0.848 30 D CB 0.881 41.599 40.800 -0.138 0.000 1.107 30 D HN 0.413 nan 8.370 nan 0.000 0.471 31 L N 4.132 125.106 121.223 -0.415 0.000 2.672 31 L HA 0.244 4.584 4.340 -0.000 0.000 0.236 31 L C 0.840 177.559 176.870 -0.252 0.000 1.186 31 L CA 0.178 54.780 54.840 -0.397 0.000 0.977 31 L CB -0.524 41.372 42.059 -0.271 0.000 1.203 31 L HN 0.332 nan 8.230 nan 0.000 0.448 32 R N -0.012 120.348 120.500 -0.233 0.000 3.335 32 R HA 0.348 4.688 4.340 -0.000 0.000 0.337 32 R C -0.495 175.680 176.300 -0.209 0.000 1.283 32 R CA -0.002 56.005 56.100 -0.155 0.000 1.246 32 R CB 0.392 30.628 30.300 -0.106 0.000 1.464 32 R HN 0.246 nan 8.270 nan 0.000 0.607 33 D N -1.162 119.073 120.400 -0.275 0.000 3.603 33 D HA 0.267 4.907 4.640 -0.000 0.000 0.280 33 D C 0.007 176.023 176.300 -0.474 0.000 1.435 33 D CA -0.012 53.650 54.000 -0.563 0.000 1.005 33 D CB 0.538 41.069 40.800 -0.449 0.000 1.321 33 D HN 0.014 nan 8.370 nan 0.000 0.639 34 Y N -2.769 117.534 120.300 0.005 0.000 2.782 34 Y HA 0.261 4.811 4.550 -0.000 0.000 0.335 34 Y C 0.716 176.642 175.900 0.044 0.000 0.873 34 Y CA -0.436 57.676 58.100 0.020 0.000 0.868 34 Y CB -0.552 37.915 38.460 0.012 0.000 1.355 34 Y HN 0.126 nan 8.280 nan 0.000 0.536 35 R N 2.599 123.166 120.500 0.111 0.000 2.849 35 R HA 0.112 4.452 4.340 -0.000 0.000 0.238 35 R C 0.419 176.761 176.300 0.070 0.000 1.403 35 R CA 0.367 56.569 56.100 0.169 0.000 1.303 35 R CB -0.463 29.960 30.300 0.205 0.000 1.191 35 R HN 0.358 nan 8.270 nan 0.000 0.533 36 N N 1.006 119.756 118.700 0.084 0.000 2.920 36 N HA -0.007 4.733 4.740 -0.000 0.000 0.310 36 N C 1.029 176.617 175.510 0.130 0.000 1.384 36 N CA -0.028 53.099 53.050 0.128 0.000 1.083 36 N CB 0.467 39.106 38.487 0.254 0.000 1.389 36 N HN -0.080 nan 8.380 nan 0.000 0.521 37 V N 1.173 121.143 119.914 0.093 0.000 2.233 37 V HA -0.416 3.704 4.120 -0.000 0.000 0.256 37 V C 2.697 178.827 176.094 0.060 0.000 1.069 37 V CA 2.501 64.844 62.300 0.072 0.000 1.054 37 V CB -0.895 30.956 31.823 0.045 0.000 0.664 37 V HN 0.596 nan 8.190 nan 0.000 0.453 38 E N 0.893 121.113 120.200 0.033 0.000 2.068 38 E HA -0.269 4.081 4.350 -0.000 0.000 0.207 38 E C 2.108 178.686 176.600 -0.037 0.000 1.032 38 E CA 2.590 58.986 56.400 -0.008 0.000 0.839 38 E CB -1.094 28.590 29.700 -0.025 0.000 0.758 38 E HN 0.514 nan 8.360 nan 0.000 0.457 39 V N 1.561 121.456 119.914 -0.031 0.000 2.685 39 V HA -0.066 4.054 4.120 -0.000 0.000 0.244 39 V C 2.712 178.918 176.094 0.187 0.000 1.054 39 V CA 0.798 63.039 62.300 -0.099 0.000 1.076 39 V CB -0.404 31.121 31.823 -0.497 0.000 0.725 39 V HN 0.148 nan 8.190 nan 0.000 0.467 40 L N 0.024 121.444 121.223 0.329 0.000 1.990 40 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 40 L C 2.387 179.470 176.870 0.356 0.000 1.072 40 L CA 1.896 57.004 54.840 0.446 0.000 0.755 40 L CB -0.960 41.266 42.059 0.277 0.000 0.889 40 L HN 0.270 nan 8.230 nan 0.000 0.432 41 K N 0.239 120.731 120.400 0.154 0.000 2.521 41 K HA -0.179 4.141 4.320 -0.000 0.000 0.198 41 K C 1.517 178.097 176.600 -0.034 0.000 1.046 41 K CA 0.989 57.313 56.287 0.062 0.000 0.931 41 K CB -0.160 32.347 32.500 0.012 0.000 0.764 41 K HN 0.316 nan 8.250 nan 0.000 0.487 42 R N -0.242 120.154 120.500 -0.173 0.000 2.449 42 R HA 0.060 4.400 4.340 -0.000 0.000 0.262 42 R C -0.454 175.258 176.300 -0.981 0.000 1.006 42 R CA 0.144 55.883 56.100 -0.602 0.000 1.104 42 R CB 0.327 30.148 30.300 -0.797 0.000 1.206 42 R HN 0.079 nan 8.270 nan 0.000 0.538 43 F N -0.933 119.037 119.950 0.034 0.000 2.548 43 F HA 0.113 4.640 4.527 -0.000 0.000 0.379 43 F C 0.588 176.412 175.800 0.039 0.000 1.380 43 F CA -0.767 57.257 58.000 0.039 0.000 1.095 43 F CB -0.135 38.898 39.000 0.055 0.000 1.270 43 F HN -0.142 nan 8.300 nan 0.000 0.509 44 L N -1.060 120.251 121.223 0.146 0.000 2.298 44 L HA 0.420 4.760 4.340 -0.000 0.000 0.209 44 L C 1.416 178.330 176.870 0.073 0.000 1.084 44 L CA 0.669 55.573 54.840 0.107 0.000 0.816 44 L CB -0.881 41.218 42.059 0.067 0.000 0.967 44 L HN 0.207 nan 8.230 nan 0.000 0.460 45 S N -0.239 115.490 115.700 0.048 0.000 3.236 45 S HA -0.360 4.110 4.470 -0.000 0.000 0.629 45 S C 0.900 175.516 174.600 0.028 0.000 2.873 45 S CA 1.168 59.389 58.200 0.034 0.000 3.603 45 S CB -1.421 61.807 63.200 0.047 0.000 0.287 45 S HN 0.589 nan 8.310 nan 0.000 1.458 46 E N 1.110 121.326 120.200 0.028 0.000 2.033 46 E HA 0.247 4.597 4.350 -0.000 0.000 0.197 46 E C 1.351 177.970 176.600 0.031 0.000 0.955 46 E CA 1.167 57.581 56.400 0.024 0.000 0.855 46 E CB -0.664 29.048 29.700 0.019 0.000 0.841 46 E HN 0.775 nan 8.360 nan 0.000 0.476 47 T N 1.678 116.254 114.554 0.036 0.000 4.647 47 T HA 0.228 4.578 4.350 -0.000 0.000 0.224 47 T C 0.776 175.512 174.700 0.060 0.000 0.928 47 T CA 0.489 62.615 62.100 0.044 0.000 0.969 47 T CB -1.032 67.861 68.868 0.041 0.000 1.425 47 T HN 0.497 nan 8.240 nan 0.000 1.045 48 G N 2.360 111.196 108.800 0.060 0.000 2.477 48 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.310 48 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.310 48 G C 0.486 175.444 174.900 0.097 0.000 0.876 48 G CA 0.626 45.773 45.100 0.077 0.000 0.929 48 G HN 0.546 nan 8.290 nan 0.000 0.507 49 K N -1.139 119.310 120.400 0.082 0.000 2.181 49 K HA 0.410 4.730 4.320 -0.000 0.000 0.239 49 K C 0.993 177.650 176.600 0.095 0.000 1.073 49 K CA -0.141 56.194 56.287 0.080 0.000 0.839 49 K CB 0.526 33.063 32.500 0.062 0.000 1.116 49 K HN 0.146 nan 8.250 nan 0.000 0.518 50 I N 2.797 123.417 120.570 0.084 0.000 2.361 50 I HA 0.042 4.212 4.170 -0.000 0.000 0.282 50 I C -0.754 175.419 176.117 0.094 0.000 1.075 50 I CA -0.804 60.550 61.300 0.090 0.000 1.205 50 I CB 0.579 38.613 38.000 0.058 0.000 1.406 50 I HN 0.338 nan 8.210 nan 0.000 0.481 51 L N 9.646 130.956 121.223 0.144 0.000 2.980 51 L HA -0.076 4.264 4.340 -0.000 0.000 0.297 51 L C -1.498 175.447 176.870 0.125 0.000 1.024 51 L CA -0.166 54.765 54.840 0.151 0.000 1.118 51 L CB -1.358 40.838 42.059 0.227 0.000 1.559 51 L HN 0.359 nan 8.230 nan 0.000 0.427 52 P HA -0.167 nan 4.420 nan 0.000 0.274 52 P C 0.867 178.199 177.300 0.053 0.000 1.224 52 P CA -0.072 63.059 63.100 0.051 0.000 0.803 52 P CB 0.596 32.320 31.700 0.040 0.000 0.876 53 R N 1.139 121.659 120.500 0.033 0.000 2.117 53 R HA -0.186 4.154 4.340 -0.000 0.000 0.243 53 R C 2.139 178.464 176.300 0.041 0.000 1.143 53 R CA 1.667 57.786 56.100 0.032 0.000 0.968 53 R CB -1.059 29.253 30.300 0.019 0.000 0.863 53 R HN 0.466 nan 8.270 nan 0.000 0.444 54 R N 0.897 121.420 120.500 0.037 0.000 2.480 54 R HA -0.159 4.181 4.340 -0.000 0.000 0.243 54 R C 1.053 177.380 176.300 0.044 0.000 1.201 54 R CA 1.556 57.678 56.100 0.036 0.000 1.088 54 R CB -0.011 30.308 30.300 0.032 0.000 0.829 54 R HN 0.165 nan 8.270 nan 0.000 0.498 55 R N -3.637 116.899 120.500 0.061 0.000 3.730 55 R HA 0.026 4.366 4.340 -0.000 0.000 0.089 55 R C 1.644 178.007 176.300 0.105 0.000 0.744 55 R CA 0.961 57.105 56.100 0.074 0.000 1.870 55 R CB -0.479 29.869 30.300 0.080 0.000 1.596 55 R HN 0.397 nan 8.270 nan 0.000 0.447 56 T N -0.517 114.123 114.554 0.144 0.000 3.051 56 T HA 0.011 4.361 4.350 -0.000 0.000 0.269 56 T C 1.453 176.225 174.700 0.120 0.000 1.127 56 T CA 1.002 63.219 62.100 0.196 0.000 1.107 56 T CB -0.341 68.632 68.868 0.174 0.000 0.898 56 T HN 0.498 nan 8.240 nan 0.000 0.517 57 G N 1.580 110.428 108.800 0.079 0.000 2.439 57 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.305 57 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.305 57 G C -0.041 174.887 174.900 0.046 0.000 0.966 57 G CA 0.514 45.647 45.100 0.054 0.000 0.890 57 G HN 0.676 nan 8.290 nan 0.000 0.513 58 L N 1.591 122.837 121.223 0.039 0.000 2.261 58 L HA 0.354 4.694 4.340 -0.000 0.000 0.289 58 L C 1.394 178.267 176.870 0.004 0.000 1.059 58 L CA -0.361 54.491 54.840 0.021 0.000 0.816 58 L CB 1.031 43.093 42.059 0.004 0.000 1.191 58 L HN 0.383 nan 8.230 nan 0.000 0.431 59 S N 1.811 117.515 115.700 0.006 0.000 2.527 59 S HA -0.096 4.374 4.470 -0.000 0.000 0.274 59 S C 1.564 176.159 174.600 -0.009 0.000 1.349 59 S CA -0.064 58.136 58.200 0.000 0.000 1.011 59 S CB 0.336 63.537 63.200 0.001 0.000 0.837 59 S HN 0.824 nan 8.310 nan 0.000 0.524 60 G N 1.372 110.168 108.800 -0.008 0.000 2.574 60 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.220 60 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.220 60 G C 1.364 176.253 174.900 -0.018 0.000 1.173 60 G CA 1.519 46.612 45.100 -0.012 0.000 0.772 60 G HN 0.697 nan 8.290 nan 0.000 0.585 61 K N 0.269 120.659 120.400 -0.018 0.000 2.059 61 K HA -0.111 4.209 4.320 -0.000 0.000 0.212 61 K C 2.465 179.044 176.600 -0.035 0.000 1.050 61 K CA 1.620 57.892 56.287 -0.024 0.000 0.927 61 K CB -0.384 32.103 32.500 -0.021 0.000 0.714 61 K HN 0.316 nan 8.250 nan 0.000 0.447 62 E N 0.167 120.347 120.200 -0.034 0.000 1.997 62 E HA -0.193 4.157 4.350 -0.000 0.000 0.201 62 E C 2.072 178.635 176.600 -0.063 0.000 1.011 62 E CA 1.428 57.799 56.400 -0.049 0.000 0.847 62 E CB -0.489 29.191 29.700 -0.034 0.000 0.787 62 E HN 0.155 nan 8.360 nan 0.000 0.472 63 Q N 0.412 120.182 119.800 -0.051 0.000 2.118 63 Q HA -0.202 4.138 4.340 -0.000 0.000 0.211 63 Q C 2.133 178.100 176.000 -0.055 0.000 0.998 63 Q CA 1.948 57.717 55.803 -0.056 0.000 0.872 63 Q CB -0.161 28.557 28.738 -0.034 0.000 0.925 63 Q HN 0.190 nan 8.270 nan 0.000 0.414 64 R N -0.232 120.243 120.500 -0.043 0.000 2.082 64 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 64 R C 2.426 178.697 176.300 -0.048 0.000 1.136 64 R CA 1.937 58.014 56.100 -0.038 0.000 0.935 64 R CB -0.928 29.355 30.300 -0.030 0.000 0.842 64 R HN 0.510 nan 8.270 nan 0.000 0.430 65 I N 0.109 120.645 120.570 -0.057 0.000 2.286 65 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 65 I C 2.329 178.390 176.117 -0.094 0.000 1.104 65 I CA 0.993 62.253 61.300 -0.067 0.000 1.397 65 I CB -0.817 37.140 38.000 -0.071 0.000 1.072 65 I HN -0.015 nan 8.210 nan 0.000 0.417 66 L N 2.163 123.312 121.223 -0.124 0.000 2.013 66 L HA -0.054 4.285 4.340 -0.000 0.000 0.212 66 L C 2.796 179.584 176.870 -0.137 0.000 1.073 66 L CA 2.115 56.850 54.840 -0.176 0.000 0.753 66 L CB -1.842 40.085 42.059 -0.220 0.000 0.890 66 L HN 0.240 nan 8.230 nan 0.000 0.432 67 A N 0.743 123.501 122.820 -0.104 0.000 1.837 67 A HA -0.301 4.019 4.320 -0.000 0.000 0.216 67 A C 2.377 179.938 177.584 -0.038 0.000 1.210 67 A CA 2.525 54.522 52.037 -0.066 0.000 0.632 67 A CB -1.008 17.962 19.000 -0.049 0.000 0.843 67 A HN 0.517 nan 8.150 nan 0.000 0.448 68 K N -0.727 119.654 120.400 -0.032 0.000 2.117 68 K HA -0.212 4.108 4.320 -0.000 0.000 0.215 68 K C 1.884 178.487 176.600 0.004 0.000 1.053 68 K CA 2.839 59.118 56.287 -0.013 0.000 0.935 68 K CB -1.173 31.318 32.500 -0.015 0.000 0.719 68 K HN 0.507 nan 8.250 nan 0.000 0.460 69 T N 0.940 115.488 114.554 -0.010 0.000 2.639 69 T HA -0.056 4.294 4.350 -0.000 0.000 0.261 69 T C 1.823 176.549 174.700 0.043 0.000 1.053 69 T CA 1.760 63.875 62.100 0.024 0.000 1.158 69 T CB -0.354 68.503 68.868 -0.018 0.000 0.863 69 T HN 0.261 nan 8.240 nan 0.000 0.413 70 I N 1.158 121.736 120.570 0.013 0.000 2.178 70 I HA -0.425 3.745 4.170 -0.000 0.000 0.243 70 I C 2.488 178.651 176.117 0.077 0.000 1.019 70 I CA 1.819 63.144 61.300 0.041 0.000 1.294 70 I CB -0.535 37.471 38.000 0.011 0.000 0.996 70 I HN 0.289 nan 8.210 nan 0.000 0.415 71 K N 0.538 120.973 120.400 0.058 0.000 1.971 71 K HA -0.203 4.117 4.320 -0.000 0.000 0.221 71 K C 2.131 178.782 176.600 0.084 0.000 1.050 71 K CA 1.871 58.200 56.287 0.070 0.000 0.967 71 K CB -0.375 32.145 32.500 0.034 0.000 0.733 71 K HN 0.254 nan 8.250 nan 0.000 0.445 72 R N 0.462 121.001 120.500 0.065 0.000 2.165 72 R HA -0.268 4.072 4.340 -0.000 0.000 0.254 72 R C 2.401 178.743 176.300 0.071 0.000 1.153 72 R CA 1.724 57.859 56.100 0.058 0.000 0.971 72 R CB -0.721 29.623 30.300 0.074 0.000 0.878 72 R HN 0.339 nan 8.270 nan 0.000 0.449 73 A N 1.126 124.014 122.820 0.114 0.000 1.858 73 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 73 A C 2.159 179.799 177.584 0.094 0.000 1.190 73 A CA 1.622 53.733 52.037 0.123 0.000 0.617 73 A CB -0.391 18.690 19.000 0.135 0.000 0.827 73 A HN 0.185 nan 8.150 nan 0.000 0.443 74 R N -0.041 120.541 120.500 0.136 0.000 2.091 74 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 74 R C 1.838 178.268 176.300 0.216 0.000 1.136 74 R CA 1.548 57.778 56.100 0.216 0.000 0.959 74 R CB -0.744 29.861 30.300 0.510 0.000 0.856 74 R HN 0.674 nan 8.270 nan 0.000 0.437 75 I N 0.159 120.822 120.570 0.156 0.000 2.082 75 I HA -0.380 3.790 4.170 -0.000 0.000 0.221 75 I C 2.014 178.170 176.117 0.065 0.000 1.010 75 I CA 1.315 62.677 61.300 0.103 0.000 1.322 75 I CB -0.653 37.369 38.000 0.036 0.000 1.044 75 I HN 0.077 nan 8.210 nan 0.000 0.384 76 L N 0.128 121.358 121.223 0.013 0.000 2.011 76 L HA -0.212 4.128 4.340 -0.000 0.000 0.225 76 L C 1.197 178.066 176.870 -0.001 0.000 1.084 76 L CA 2.375 57.205 54.840 -0.018 0.000 0.791 76 L CB -2.283 39.739 42.059 -0.062 0.000 0.898 76 L HN 0.794 nan 8.230 nan 0.000 0.440 77 G N -2.997 105.803 108.800 -0.001 0.000 2.325 77 G HA2 0.076 4.036 3.960 -0.000 0.000 0.285 77 G HA3 0.076 4.036 3.960 -0.000 0.000 0.285 77 G C -0.463 174.412 174.900 -0.042 0.000 1.303 77 G CA -0.513 44.562 45.100 -0.041 0.000 0.970 77 G HN 0.179 nan 8.290 nan 0.000 0.490 78 L N -0.693 120.488 121.223 -0.071 0.000 3.472 78 L HA 0.011 4.351 4.340 -0.000 0.000 0.485 78 L C -0.191 176.651 176.870 -0.047 0.000 1.312 78 L CA 0.753 55.565 54.840 -0.046 0.000 0.869 78 L CB -2.039 40.018 42.059 -0.002 0.000 1.687 78 L HN 2.136 nan 8.230 nan 0.000 0.853 79 L N -3.033 118.121 121.223 -0.116 0.000 4.403 79 L HA 0.237 4.577 4.340 -0.000 0.000 0.245 79 L C -1.662 175.048 176.870 -0.266 0.000 1.066 79 L CA -0.854 53.927 54.840 -0.099 0.000 1.377 79 L CB -0.619 41.432 42.059 -0.013 0.000 1.961 79 L HN -0.073 nan 8.230 nan 0.000 0.701 80 P HA -0.222 nan 4.420 nan 0.000 0.222 80 P C 0.884 177.985 177.300 -0.331 0.000 1.139 80 P CA 1.018 63.896 63.100 -0.369 0.000 0.790 80 P CB -0.423 31.198 31.700 -0.133 0.000 0.757 81 F N -1.425 118.545 119.950 0.033 0.000 2.437 81 F HA -0.118 4.409 4.527 -0.000 0.000 0.165 81 F C 0.117 175.932 175.800 0.024 0.000 1.054 81 F CA 0.554 58.572 58.000 0.030 0.000 0.808 81 F CB -3.099 35.915 39.000 0.024 0.000 0.669 81 F HN 0.242 nan 8.300 nan 0.000 0.827 82 T N -0.543 114.161 114.554 0.250 0.000 0.556 82 T HA 0.280 4.630 4.350 -0.000 0.000 0.773 82 T C -1.200 173.571 174.700 0.118 0.000 0.993 82 T CA 0.119 62.320 62.100 0.169 0.000 4.073 82 T CB -0.166 68.808 68.868 0.177 0.000 2.303 82 T HN 1.411 nan 8.240 nan 0.000 0.398 83 E N 1.243 121.489 120.200 0.078 0.000 2.650 83 E HA 0.350 4.700 4.350 -0.000 0.000 0.297 83 E C -1.334 175.288 176.600 0.037 0.000 1.131 83 E CA -0.871 55.558 56.400 0.049 0.000 0.913 83 E CB 0.631 30.346 29.700 0.025 0.000 1.181 83 E HN 0.672 nan 8.360 nan 0.000 0.440 84 K N 1.313 121.731 120.400 0.030 0.000 2.579 84 K HA -0.059 4.261 4.320 -0.000 0.000 0.277 84 K C 0.128 176.740 176.600 0.020 0.000 0.985 84 K CA 0.037 56.337 56.287 0.023 0.000 1.088 84 K CB -0.152 32.359 32.500 0.017 0.000 0.836 84 K HN 0.464 nan 8.250 nan 0.000 0.487 85 L N 3.233 124.467 121.223 0.018 0.000 2.264 85 L HA 0.188 4.528 4.340 -0.000 0.000 0.289 85 L C -0.736 176.140 176.870 0.011 0.000 1.044 85 L CA -0.457 54.392 54.840 0.016 0.000 0.807 85 L CB 1.453 43.522 42.059 0.016 0.000 1.192 85 L HN 0.310 nan 8.230 nan 0.000 0.425 86 V N 7.643 127.562 119.914 0.008 0.000 2.368 86 V HA 0.545 4.665 4.120 -0.000 0.000 0.266 86 V C 0.790 176.887 176.094 0.005 0.000 1.045 86 V CA 0.260 62.563 62.300 0.006 0.000 0.899 86 V CB 0.217 32.042 31.823 0.003 0.000 1.006 86 V HN 1.035 nan 8.190 nan 0.000 0.470 87 R N 3.300 123.803 120.500 0.005 0.000 1.452 87 R HA -0.088 4.252 4.340 -0.000 0.000 0.070 87 R C 0.943 177.245 176.300 0.005 0.000 0.838 87 R CA 0.392 56.494 56.100 0.004 0.000 3.121 87 R CB -0.713 29.590 30.300 0.004 0.000 0.694 87 R HN 0.575 nan 8.270 nan 0.000 0.612 88 K N 0.000 120.404 120.400 0.006 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.291 56.287 0.007 0.000 0.838 88 K CB 0.000 32.505 32.500 0.008 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543