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 2uxb_1_R DATA FIRST_RESID 16 DATA SEQUENCE PSRKAKVKAT LGEFDLRDYR NVEVLKRFLS ETGKILPRRR TGLSAKEQRI 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 0.000 177.302 177.300 0.004 0.000 0.000 16 P CA 0.000 63.102 63.100 0.004 0.000 0.000 16 P CB 0.000 31.702 31.700 0.003 0.000 0.000 17 S N 0.288 115.990 115.700 0.003 0.000 2.750 17 S HA 0.501 4.971 4.470 -0.000 0.000 0.276 17 S C -0.765 173.835 174.600 0.001 0.000 1.165 17 S CA -0.675 57.527 58.200 0.002 0.000 1.047 17 S CB 0.452 63.654 63.200 0.004 0.000 1.056 17 S HN 0.405 nan 8.310 nan 0.000 0.481 18 R N 3.564 124.063 120.500 -0.001 0.000 3.194 18 R HA 0.337 4.677 4.340 -0.000 0.000 0.306 18 R C -0.275 176.021 176.300 -0.006 0.000 1.347 18 R CA -0.271 55.827 56.100 -0.003 0.000 1.540 18 R CB 0.602 30.901 30.300 -0.002 0.000 1.352 18 R HN 0.429 nan 8.270 nan 0.000 0.621 19 K N -0.149 120.246 120.400 -0.008 0.000 2.477 19 K HA 0.317 4.637 4.320 -0.000 0.000 0.208 19 K C -0.466 176.124 176.600 -0.016 0.000 1.117 19 K CA 0.276 56.556 56.287 -0.013 0.000 1.039 19 K CB 1.024 33.514 32.500 -0.016 0.000 0.937 19 K HN 0.397 nan 8.250 nan 0.000 0.570 20 A N 1.689 124.502 122.820 -0.011 0.000 1.641 20 A HA -0.188 4.132 4.320 -0.000 0.000 0.211 20 A C -0.533 177.041 177.584 -0.017 0.000 1.300 20 A CA 0.342 52.373 52.037 -0.010 0.000 0.653 20 A CB -1.426 17.566 19.000 -0.012 0.000 1.164 20 A HN 0.172 nan 8.150 nan 0.000 0.206 21 K N 1.463 121.858 120.400 -0.008 0.000 2.604 21 K HA 0.146 4.466 4.320 -0.000 0.000 0.277 21 K C 1.573 178.153 176.600 -0.032 0.000 0.966 21 K CA 0.644 56.926 56.287 -0.009 0.000 0.991 21 K CB 0.117 32.629 32.500 0.019 0.000 0.865 21 K HN 0.681 nan 8.250 nan 0.000 0.511 22 V N 2.039 121.910 119.914 -0.072 0.000 2.270 22 V HA -0.312 3.808 4.120 -0.000 0.000 0.218 22 V C 2.189 178.253 176.094 -0.050 0.000 0.997 22 V CA 1.763 63.964 62.300 -0.164 0.000 1.019 22 V CB -0.574 30.980 31.823 -0.448 0.000 0.657 22 V HN 0.995 nan 8.190 nan 0.000 0.470 23 K N -0.236 120.195 120.400 0.052 0.000 2.582 23 K HA -0.452 3.868 4.320 -0.000 0.000 0.194 23 K C 1.883 178.557 176.600 0.123 0.000 0.771 23 K CA 3.000 59.409 56.287 0.205 0.000 1.030 23 K CB -1.171 31.451 32.500 0.204 0.000 1.289 23 K HN 0.549 nan 8.250 nan 0.000 0.598 24 A N -0.001 122.858 122.820 0.066 0.000 1.896 24 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 24 A C 1.638 179.241 177.584 0.033 0.000 1.206 24 A CA 2.669 54.731 52.037 0.041 0.000 0.647 24 A CB -1.209 17.804 19.000 0.022 0.000 0.828 24 A HN 0.779 nan 8.150 nan 0.000 0.455 25 T N -2.102 112.459 114.554 0.011 0.000 3.945 25 T HA 0.551 4.901 4.350 -0.000 0.000 0.306 25 T C -0.482 174.223 174.700 0.008 0.000 1.475 25 T CA -0.159 61.939 62.100 -0.003 0.000 1.177 25 T CB -0.416 68.432 68.868 -0.033 0.000 1.272 25 T HN 0.431 nan 8.240 nan 0.000 0.930 26 L N 0.489 121.745 121.223 0.056 0.000 2.992 26 L HA 0.607 4.947 4.340 -0.000 0.000 0.252 26 L C 0.257 177.213 176.870 0.144 0.000 0.983 26 L CA -0.224 54.682 54.840 0.110 0.000 1.005 26 L CB 0.945 43.114 42.059 0.182 0.000 1.506 26 L HN 0.522 nan 8.230 nan 0.000 0.414 27 G N 0.297 109.198 108.800 0.169 0.000 2.666 27 G HA2 0.476 4.436 3.960 -0.000 0.000 0.207 27 G HA3 0.476 4.436 3.960 -0.000 0.000 0.207 27 G C -0.683 174.310 174.900 0.154 0.000 1.481 27 G CA 0.074 45.253 45.100 0.133 0.000 1.071 27 G HN 0.799 nan 8.290 nan 0.000 0.572 28 E N -0.785 119.466 120.200 0.086 0.000 2.175 28 E HA 0.561 4.911 4.350 -0.000 0.000 0.278 28 E C -1.071 175.567 176.600 0.064 0.000 0.969 28 E CA -0.794 55.589 56.400 -0.028 0.000 0.796 28 E CB 1.482 31.153 29.700 -0.049 0.000 1.104 28 E HN 0.412 nan 8.360 nan 0.000 0.395 29 F N -0.398 119.571 119.950 0.032 0.000 2.726 29 F HA 0.534 5.061 4.527 -0.000 0.000 0.324 29 F C -1.254 174.552 175.800 0.009 0.000 1.140 29 F CA -1.741 56.273 58.000 0.025 0.000 0.964 29 F CB 1.044 40.070 39.000 0.044 0.000 1.399 29 F HN 0.328 nan 8.300 nan 0.000 0.491 30 D N 0.966 121.562 120.400 0.326 0.000 2.373 30 D HA 0.345 4.985 4.640 -0.000 0.000 0.227 30 D C 0.490 176.977 176.300 0.312 0.000 1.091 30 D CA -0.257 53.856 54.000 0.188 0.000 0.840 30 D CB 1.171 42.039 40.800 0.115 0.000 1.060 30 D HN 0.687 nan 8.370 nan 0.000 0.502 31 L N 3.052 124.415 121.223 0.234 0.000 2.275 31 L HA 0.029 4.369 4.340 -0.000 0.000 0.215 31 L C 2.136 179.065 176.870 0.098 0.000 1.119 31 L CA 0.560 55.524 54.840 0.208 0.000 0.790 31 L CB -0.071 42.054 42.059 0.111 0.000 0.919 31 L HN 0.396 nan 8.230 nan 0.000 0.443 32 R N -0.148 120.408 120.500 0.093 0.000 2.335 32 R HA -0.031 4.309 4.340 -0.000 0.000 0.223 32 R C -0.143 176.257 176.300 0.165 0.000 0.940 32 R CA -0.057 56.099 56.100 0.093 0.000 1.086 32 R CB -0.018 30.323 30.300 0.068 0.000 1.073 32 R HN 0.069 nan 8.270 nan 0.000 0.504 33 D N 0.214 120.698 120.400 0.139 0.000 2.428 33 D HA -0.039 4.601 4.640 -0.000 0.000 0.221 33 D C -0.210 176.137 176.300 0.079 0.000 1.123 33 D CA -0.575 53.485 54.000 0.099 0.000 0.869 33 D CB 0.412 41.232 40.800 0.032 0.000 1.032 33 D HN 0.300 nan 8.370 nan 0.000 0.506 34 Y N 1.691 121.980 120.300 -0.019 0.000 2.676 34 Y HA 0.428 4.978 4.550 -0.000 0.000 0.331 34 Y C 0.865 176.749 175.900 -0.025 0.000 1.128 34 Y CA -0.476 57.605 58.100 -0.031 0.000 1.360 34 Y CB 0.217 38.660 38.460 -0.028 0.000 1.176 34 Y HN 0.199 nan 8.280 nan 0.000 0.518 35 R N -0.168 120.154 120.500 -0.297 0.000 2.551 35 R HA 0.050 4.390 4.340 -0.000 0.000 0.316 35 R C 0.240 176.456 176.300 -0.140 0.000 0.934 35 R CA -0.070 55.874 56.100 -0.259 0.000 1.117 35 R CB 0.141 30.206 30.300 -0.391 0.000 1.626 35 R HN 0.356 nan 8.270 nan 0.000 0.513 36 N N 1.985 120.619 118.700 -0.110 0.000 2.906 36 N HA -0.001 4.739 4.740 -0.000 0.000 0.282 36 N C 1.110 176.583 175.510 -0.062 0.000 1.293 36 N CA -0.275 52.731 53.050 -0.074 0.000 1.059 36 N CB 0.261 38.714 38.487 -0.058 0.000 1.388 36 N HN -0.084 nan 8.380 nan 0.000 0.533 37 V N 0.698 120.579 119.914 -0.055 0.000 2.265 37 V HA -0.405 3.715 4.120 -0.000 0.000 0.260 37 V C 2.170 178.245 176.094 -0.033 0.000 1.084 37 V CA 1.905 64.183 62.300 -0.038 0.000 1.086 37 V CB -0.568 31.236 31.823 -0.031 0.000 0.704 37 V HN 0.596 nan 8.190 nan 0.000 0.457 38 E N -0.577 119.603 120.200 -0.034 0.000 2.097 38 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 38 E C 2.182 178.757 176.600 -0.041 0.000 1.000 38 E CA 1.650 58.031 56.400 -0.032 0.000 0.804 38 E CB -0.818 28.866 29.700 -0.027 0.000 0.740 38 E HN 0.554 nan 8.360 nan 0.000 0.454 39 V N 0.830 120.711 119.914 -0.056 0.000 2.273 39 V HA -0.179 3.941 4.120 -0.000 0.000 0.242 39 V C 2.402 178.484 176.094 -0.019 0.000 1.035 39 V CA 1.126 63.373 62.300 -0.088 0.000 1.013 39 V CB -0.441 31.274 31.823 -0.179 0.000 0.652 39 V HN 0.149 nan 8.190 nan 0.000 0.452 40 L N 0.173 121.372 121.223 -0.040 0.000 1.965 40 L HA -0.347 3.993 4.340 -0.000 0.000 0.226 40 L C 2.590 179.548 176.870 0.147 0.000 1.083 40 L CA 2.728 57.585 54.840 0.028 0.000 0.790 40 L CB -1.000 41.033 42.059 -0.044 0.000 0.898 40 L HN 0.373 nan 8.230 nan 0.000 0.439 41 K N -0.352 120.073 120.400 0.042 0.000 2.159 41 K HA -0.320 4.000 4.320 -0.000 0.000 0.217 41 K C 2.216 178.830 176.600 0.023 0.000 1.048 41 K CA 1.968 58.268 56.287 0.023 0.000 0.941 41 K CB -0.173 32.322 32.500 -0.009 0.000 0.738 41 K HN 0.130 nan 8.250 nan 0.000 0.469 42 R N -0.461 120.027 120.500 -0.020 0.000 2.226 42 R HA -0.171 4.169 4.340 -0.000 0.000 0.246 42 R C 1.628 177.734 176.300 -0.325 0.000 1.161 42 R CA 1.380 57.363 56.100 -0.195 0.000 0.997 42 R CB -0.438 29.660 30.300 -0.337 0.000 0.870 42 R HN 0.323 nan 8.270 nan 0.000 0.465 43 F N -0.196 119.705 119.950 -0.081 0.000 2.660 43 F HA 0.236 4.763 4.527 -0.000 0.000 0.302 43 F C 0.857 176.632 175.800 -0.042 0.000 1.103 43 F CA -0.038 57.928 58.000 -0.056 0.000 1.340 43 F CB 0.178 39.142 39.000 -0.061 0.000 1.048 43 F HN -0.212 nan 8.300 nan 0.000 0.551 44 L N -0.338 120.928 121.223 0.073 0.000 2.334 44 L HA 0.428 4.768 4.340 -0.000 0.000 0.272 44 L C 0.841 177.715 176.870 0.007 0.000 1.020 44 L CA -0.906 53.957 54.840 0.040 0.000 0.812 44 L CB 1.681 43.754 42.059 0.023 0.000 1.264 44 L HN 0.051 nan 8.230 nan 0.000 0.439 45 S N 0.339 116.045 115.700 0.010 0.000 2.625 45 S HA 0.117 4.587 4.470 -0.000 0.000 0.262 45 S C 0.926 175.525 174.600 -0.002 0.000 1.223 45 S CA -0.563 57.637 58.200 0.001 0.000 0.993 45 S CB 0.613 63.817 63.200 0.007 0.000 1.051 45 S HN 0.589 nan 8.310 nan 0.000 0.562 46 E N 0.880 121.078 120.200 -0.002 0.000 2.118 46 E HA -0.045 4.305 4.350 -0.000 0.000 0.195 46 E C 0.659 177.263 176.600 0.006 0.000 0.992 46 E CA 1.200 57.599 56.400 -0.001 0.000 0.804 46 E CB -1.108 28.592 29.700 -0.001 0.000 0.741 46 E HN 0.697 nan 8.360 nan 0.000 0.458 47 T N -0.123 114.437 114.554 0.010 0.000 2.913 47 T HA 0.331 4.681 4.350 -0.000 0.000 0.287 47 T C 1.270 175.980 174.700 0.017 0.000 1.008 47 T CA 0.064 62.174 62.100 0.017 0.000 1.067 47 T CB 1.588 70.468 68.868 0.020 0.000 0.996 47 T HN 0.183 nan 8.240 nan 0.000 0.513 48 G N 1.462 110.276 108.800 0.023 0.000 2.601 48 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.214 48 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.214 48 G C 0.466 175.369 174.900 0.006 0.000 1.132 48 G CA 0.309 45.417 45.100 0.013 0.000 0.761 48 G HN 0.586 nan 8.290 nan 0.000 0.550 49 K N 0.465 120.874 120.400 0.016 0.000 2.484 49 K HA 0.093 4.413 4.320 -0.000 0.000 0.280 49 K C 0.383 176.995 176.600 0.020 0.000 1.013 49 K CA -0.027 56.270 56.287 0.017 0.000 1.029 49 K CB 0.919 33.431 32.500 0.021 0.000 0.902 49 K HN 0.135 nan 8.250 nan 0.000 0.481 50 I N 5.148 125.728 120.570 0.017 0.000 2.581 50 I HA -0.062 4.108 4.170 -0.000 0.000 0.285 50 I C 0.610 176.758 176.117 0.050 0.000 1.129 50 I CA -0.133 61.187 61.300 0.032 0.000 1.397 50 I CB -0.029 37.979 38.000 0.013 0.000 1.399 50 I HN 0.375 nan 8.210 nan 0.000 0.537 51 L N 9.460 130.732 121.223 0.081 0.000 2.540 51 L HA 0.077 4.417 4.340 -0.000 0.000 0.276 51 L C -1.680 175.238 176.870 0.081 0.000 1.212 51 L CA -1.248 53.638 54.840 0.078 0.000 0.893 51 L CB -0.108 42.005 42.059 0.090 0.000 1.138 51 L HN 0.391 nan 8.230 nan 0.000 0.491 52 P HA 0.074 nan 4.420 nan 0.000 0.274 52 P C 0.111 177.446 177.300 0.059 0.000 1.231 52 P CA -0.406 62.723 63.100 0.048 0.000 0.790 52 P CB 0.771 32.491 31.700 0.033 0.000 0.951 53 R N 1.944 122.478 120.500 0.056 0.000 2.119 53 R HA -0.202 4.138 4.340 -0.000 0.000 0.246 53 R C 2.335 178.667 176.300 0.053 0.000 1.146 53 R CA 2.108 58.245 56.100 0.062 0.000 0.962 53 R CB -0.556 29.773 30.300 0.048 0.000 0.863 53 R HN 0.613 nan 8.270 nan 0.000 0.442 54 R N 0.160 120.683 120.500 0.038 0.000 2.332 54 R HA -0.113 4.227 4.340 -0.000 0.000 0.239 54 R C 1.521 177.838 176.300 0.028 0.000 1.160 54 R CA 1.279 57.396 56.100 0.029 0.000 1.020 54 R CB -0.079 30.234 30.300 0.021 0.000 0.859 54 R HN 0.082 nan 8.270 nan 0.000 0.478 55 R N -0.121 120.401 120.500 0.037 0.000 2.610 55 R HA 0.075 4.415 4.340 -0.000 0.000 0.171 55 R C 2.360 178.686 176.300 0.042 0.000 0.892 55 R CA 1.389 57.505 56.100 0.026 0.000 1.086 55 R CB -0.941 29.368 30.300 0.016 0.000 1.320 55 R HN 0.390 nan 8.270 nan 0.000 0.582 56 T N -0.814 113.797 114.554 0.095 0.000 2.649 56 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 56 T C 1.514 176.327 174.700 0.188 0.000 1.036 56 T CA 1.994 64.214 62.100 0.200 0.000 1.157 56 T CB -0.590 68.461 68.868 0.306 0.000 0.861 56 T HN 0.541 nan 8.240 nan 0.000 0.445 57 G N 0.549 109.430 108.800 0.135 0.000 2.130 57 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.216 57 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.216 57 G C -0.182 174.793 174.900 0.124 0.000 0.999 57 G CA 0.111 45.278 45.100 0.111 0.000 0.686 57 G HN 0.621 nan 8.290 nan 0.000 0.515 58 L N 0.424 121.725 121.223 0.130 0.000 2.693 58 L HA 0.913 5.253 4.340 -0.000 0.000 0.253 58 L C 1.152 178.055 176.870 0.055 0.000 1.155 58 L CA -0.114 54.785 54.840 0.098 0.000 1.026 58 L CB 0.863 42.989 42.059 0.111 0.000 1.817 58 L HN 0.502 nan 8.230 nan 0.000 0.556 59 S N -1.287 114.434 115.700 0.035 0.000 2.621 59 S HA 0.659 5.129 4.470 -0.000 0.000 0.302 59 S C 0.816 175.425 174.600 0.015 0.000 1.093 59 S CA -0.194 58.018 58.200 0.020 0.000 1.017 59 S CB 1.390 64.595 63.200 0.008 0.000 1.077 59 S HN 0.726 nan 8.310 nan 0.000 0.517 60 A N 1.684 124.510 122.820 0.011 0.000 1.940 60 A HA -0.243 4.077 4.320 -0.000 0.000 0.221 60 A C 2.091 179.676 177.584 0.002 0.000 1.190 60 A CA 2.338 54.379 52.037 0.007 0.000 0.647 60 A CB -1.047 nan 19.000 nan 0.000 0.821 60 A HN 0.936 nan 8.150 nan 0.000 0.457 61 K N -0.615 119.784 120.400 -0.001 0.000 2.062 61 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 61 K C 1.986 178.581 176.600 -0.009 0.000 1.051 61 K CA 1.492 57.775 56.287 -0.006 0.000 0.941 61 K CB -0.145 32.349 32.500 -0.009 0.000 0.719 61 K HN 0.685 nan 8.250 nan 0.000 0.440 62 E N 0.300 120.496 120.200 -0.006 0.000 2.006 62 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 62 E C 1.992 178.585 176.600 -0.011 0.000 0.993 62 E CA 1.013 57.408 56.400 -0.008 0.000 0.808 62 E CB -0.126 29.576 29.700 0.002 0.000 0.764 62 E HN 0.191 nan 8.360 nan 0.000 0.449 63 Q N 1.215 121.017 119.800 0.004 0.000 2.458 63 Q HA -0.201 4.139 4.340 -0.000 0.000 0.215 63 Q C 1.689 177.682 176.000 -0.012 0.000 0.989 63 Q CA 1.424 57.228 55.803 0.002 0.000 0.895 63 Q CB -0.103 28.650 28.738 0.025 0.000 0.934 63 Q HN 0.085 nan 8.270 nan 0.000 0.475 64 R N -1.126 119.366 120.500 -0.014 0.000 2.206 64 R HA 0.193 4.533 4.340 -0.000 0.000 0.198 64 R C 1.529 177.814 176.300 -0.025 0.000 0.986 64 R CA 0.501 56.591 56.100 -0.016 0.000 1.029 64 R CB 0.221 30.514 30.300 -0.011 0.000 0.966 64 R HN 0.380 nan 8.270 nan 0.000 0.487 65 I N 0.772 121.326 120.570 -0.027 0.000 2.852 65 I HA -0.130 4.040 4.170 -0.000 0.000 0.264 65 I C 1.900 177.991 176.117 -0.043 0.000 1.179 65 I CA 0.057 61.341 61.300 -0.027 0.000 1.480 65 I CB 0.018 38.008 38.000 -0.017 0.000 1.111 65 I HN 0.156 nan 8.210 nan 0.000 0.441 66 L N 1.866 123.047 121.223 -0.069 0.000 1.938 66 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 66 L C 2.699 179.505 176.870 -0.107 0.000 1.085 66 L CA 2.348 57.106 54.840 -0.137 0.000 0.760 66 L CB -1.050 40.873 42.059 -0.225 0.000 0.888 66 L HN 0.187 nan 8.230 nan 0.000 0.433 67 A N -0.565 122.206 122.820 -0.083 0.000 1.969 67 A HA -0.412 3.908 4.320 -0.000 0.000 0.223 67 A C 2.347 179.897 177.584 -0.058 0.000 1.218 67 A CA 2.711 54.712 52.037 -0.060 0.000 0.667 67 A CB -0.922 18.057 19.000 -0.036 0.000 0.826 67 A HN 0.568 nan 8.150 nan 0.000 0.472 68 K N -0.520 119.849 120.400 -0.051 0.000 1.991 68 K HA -0.149 4.171 4.320 -0.000 0.000 0.212 68 K C 2.255 178.824 176.600 -0.052 0.000 1.049 68 K CA 2.606 58.864 56.287 -0.047 0.000 0.932 68 K CB -0.848 31.628 32.500 -0.041 0.000 0.717 68 K HN 0.647 nan 8.250 nan 0.000 0.441 69 T N -0.725 113.805 114.554 -0.040 0.000 2.788 69 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 69 T C 2.053 176.746 174.700 -0.012 0.000 1.044 69 T CA 1.442 63.539 62.100 -0.006 0.000 1.139 69 T CB -0.529 68.364 68.868 0.041 0.000 0.867 69 T HN 0.191 nan 8.240 nan 0.000 0.454 70 I N 1.507 122.043 120.570 -0.056 0.000 2.118 70 I HA -0.246 3.924 4.170 -0.000 0.000 0.241 70 I C 2.788 178.845 176.117 -0.101 0.000 1.070 70 I CA 1.752 63.007 61.300 -0.075 0.000 1.327 70 I CB -0.317 37.629 38.000 -0.089 0.000 1.034 70 I HN 0.287 nan 8.210 nan 0.000 0.405 71 K N 0.278 120.615 120.400 -0.105 0.000 2.152 71 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 71 K C 2.168 178.707 176.600 -0.102 0.000 1.048 71 K CA 1.245 57.451 56.287 -0.134 0.000 0.933 71 K CB -0.162 32.287 32.500 -0.084 0.000 0.721 71 K HN 0.377 nan 8.250 nan 0.000 0.447 72 R N 0.498 120.964 120.500 -0.057 0.000 2.062 72 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 72 R C 2.521 178.843 176.300 0.036 0.000 1.136 72 R CA 1.177 57.259 56.100 -0.029 0.000 0.948 72 R CB -0.559 29.690 30.300 -0.085 0.000 0.845 72 R HN 0.158 nan 8.270 nan 0.000 0.430 73 A N 1.826 124.685 122.820 0.065 0.000 1.927 73 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 73 A C 2.181 179.767 177.584 0.003 0.000 1.185 73 A CA 1.733 53.808 52.037 0.063 0.000 0.639 73 A CB -0.545 18.469 19.000 0.022 0.000 0.820 73 A HN 0.273 nan 8.150 nan 0.000 0.451 74 R N -0.556 119.881 120.500 -0.105 0.000 2.083 74 R HA -0.102 4.238 4.340 -0.000 0.000 0.237 74 R C 2.045 178.380 176.300 0.057 0.000 1.137 74 R CA 1.743 57.714 56.100 -0.215 0.000 0.951 74 R CB -0.565 29.257 30.300 -0.797 0.000 0.851 74 R HN 0.618 nan 8.270 nan 0.000 0.434 75 I N 0.972 121.594 120.570 0.087 0.000 2.286 75 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 75 I C 1.811 178.013 176.117 0.141 0.000 1.115 75 I CA 1.233 62.646 61.300 0.188 0.000 1.392 75 I CB -0.276 37.798 38.000 0.123 0.000 1.065 75 I HN 0.175 nan 8.210 nan 0.000 0.418 76 L N 1.106 122.394 121.223 0.109 0.000 2.650 76 L HA 0.103 4.443 4.340 -0.000 0.000 0.235 76 L C 1.337 178.259 176.870 0.087 0.000 1.149 76 L CA 0.254 55.153 54.840 0.099 0.000 0.887 76 L CB -0.818 41.311 42.059 0.117 0.000 1.021 76 L HN 0.490 nan 8.230 nan 0.000 0.441 77 G N 0.541 109.408 108.800 0.112 0.000 2.305 77 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.287 77 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.287 77 G C 0.587 175.526 174.900 0.066 0.000 1.036 77 G CA 0.436 45.600 45.100 0.108 0.000 0.887 77 G HN 0.441 nan 8.290 nan 0.000 0.505 78 L N -1.868 119.383 121.223 0.046 0.000 2.609 78 L HA 0.512 4.852 4.340 -0.000 0.000 0.230 78 L C 1.172 178.045 176.870 0.006 0.000 1.087 78 L CA 0.170 55.022 54.840 0.020 0.000 0.874 78 L CB 0.311 42.376 42.059 0.009 0.000 1.114 78 L HN 0.261 nan 8.230 nan 0.000 0.488 79 L N -0.002 121.217 121.223 -0.006 0.000 2.350 79 L HA 0.509 4.849 4.340 -0.000 0.000 0.260 79 L C -2.448 174.403 176.870 -0.031 0.000 1.015 79 L CA -1.740 53.080 54.840 -0.033 0.000 0.821 79 L CB 2.783 44.799 42.059 -0.072 0.000 1.370 79 L HN -0.241 nan 8.230 nan 0.000 0.416 80 P HA 0.159 nan 4.420 nan 0.000 0.286 80 P C 0.043 177.341 177.300 -0.004 0.000 1.269 80 P CA -0.183 62.940 63.100 0.038 0.000 0.787 80 P CB 0.855 32.578 31.700 0.039 0.000 0.920 81 F N 0.974 120.931 119.950 0.012 0.000 2.293 81 F HA 0.048 4.575 4.527 -0.000 0.000 0.297 81 F C 1.690 177.496 175.800 0.011 0.000 1.089 81 F CA 1.374 59.380 58.000 0.011 0.000 1.377 81 F CB 0.210 39.215 39.000 0.009 0.000 1.051 81 F HN 0.305 nan 8.300 nan 0.000 0.511 82 T N -1.122 113.547 114.554 0.192 0.000 2.830 82 T HA 0.360 4.710 4.350 -0.000 0.000 0.322 82 T C -1.777 172.968 174.700 0.075 0.000 1.501 82 T CA -0.763 61.402 62.100 0.109 0.000 1.036 82 T CB 1.409 70.339 68.868 0.103 0.000 1.379 82 T HN -0.209 nan 8.240 nan 0.000 0.493 83 E N 1.749 121.979 120.200 0.050 0.000 2.340 83 E HA 0.380 4.730 4.350 -0.000 0.000 0.273 83 E C -0.990 175.626 176.600 0.027 0.000 0.891 83 E CA -0.829 55.592 56.400 0.036 0.000 0.757 83 E CB 2.173 31.890 29.700 0.027 0.000 1.231 83 E HN 0.581 nan 8.360 nan 0.000 0.439 84 K N 1.417 121.830 120.400 0.022 0.000 2.339 84 K HA 0.186 4.506 4.320 -0.000 0.000 0.286 84 K C 0.175 176.782 176.600 0.013 0.000 1.050 84 K CA -0.673 55.623 56.287 0.016 0.000 0.956 84 K CB 0.594 33.102 32.500 0.014 0.000 0.990 84 K HN 0.152 nan 8.250 nan 0.000 0.475 85 L N 4.710 125.940 121.223 0.011 0.000 2.456 85 L HA 0.032 4.372 4.340 -0.000 0.000 0.277 85 L C -0.653 176.220 176.870 0.006 0.000 1.124 85 L CA 0.061 54.906 54.840 0.008 0.000 0.880 85 L CB 0.581 42.645 42.059 0.008 0.000 1.192 85 L HN 0.310 nan 8.230 nan 0.000 0.463 86 V N 7.077 126.993 119.914 0.005 0.000 2.508 86 V HA 0.364 4.484 4.120 -0.000 0.000 0.281 86 V C 0.477 176.572 176.094 0.002 0.000 1.041 86 V CA -0.486 61.815 62.300 0.003 0.000 1.016 86 V CB 0.432 32.256 31.823 0.002 0.000 0.984 86 V HN 0.916 nan 8.190 nan 0.000 0.478 87 R N 3.567 124.069 120.500 0.002 0.000 1.331 87 R HA -0.120 4.220 4.340 -0.000 0.000 0.415 87 R C -1.098 175.203 176.300 0.002 0.000 1.317 87 R CA 0.525 56.626 56.100 0.001 0.000 1.070 87 R CB -0.371 29.929 30.300 0.000 0.000 3.226 87 R HN 0.957 nan 8.270 nan 0.000 0.497 88 K N 0.000 120.401 120.400 0.002 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.288 56.287 0.002 0.000 0.838 88 K CB 0.000 32.502 32.500 0.003 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543