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 2icp_1_A DATA FIRST_RESID 8 DATA SEQUENCE RPGDIIQESL DELNVSLREF ARAXEIAPST ASRLLTGKAA LTPEXAIKLS DATA SEQUENCE VVIGSSPQXW LNLQNAWSLA EAEKTVDVSR LRRLVTQ 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.161 176.300 -0.232 0.000 0.893 8 R CA 0.000 55.770 56.100 -0.550 0.000 0.921 8 R CB 0.000 30.150 30.300 -0.249 0.000 0.687 9 P HA -0.082 nan 4.420 nan 0.000 0.217 9 P C 1.145 178.457 177.300 0.021 0.000 1.151 9 P CA 2.244 65.358 63.100 0.023 0.000 0.849 9 P CB -0.254 31.483 31.700 0.063 0.000 0.787 10 G N -0.451 108.299 108.800 -0.083 0.000 2.450 10 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.220 10 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.220 10 G C 1.277 176.133 174.900 -0.074 0.000 1.130 10 G CA 0.866 45.918 45.100 -0.081 0.000 0.760 10 G HN 0.207 nan 8.290 nan 0.000 0.557 11 D N 0.695 121.043 120.400 -0.086 0.000 2.117 11 D HA -0.086 4.553 4.640 -0.001 0.000 0.198 11 D C 2.545 178.833 176.300 -0.020 0.000 0.982 11 D CA 0.499 54.460 54.000 -0.064 0.000 0.828 11 D CB -0.021 40.734 40.800 -0.076 0.000 0.967 11 D HN 0.187 nan 8.370 nan 0.000 0.464 12 I N 1.271 121.857 120.570 0.027 0.000 2.315 12 I HA -0.174 3.995 4.170 -0.001 0.000 0.248 12 I C 2.564 178.773 176.117 0.152 0.000 1.117 12 I CA 0.649 61.999 61.300 0.084 0.000 1.404 12 I CB -0.902 37.163 38.000 0.108 0.000 1.071 12 I HN 0.026 nan 8.210 nan 0.000 0.419 13 I N 0.340 120.998 120.570 0.148 0.000 2.142 13 I HA -0.327 3.842 4.170 -0.001 0.000 0.240 13 I C 2.647 178.670 176.117 -0.157 0.000 1.078 13 I CA 1.302 62.591 61.300 -0.018 0.000 1.343 13 I CB -0.393 37.474 38.000 -0.222 0.000 1.046 13 I HN 0.216 nan 8.210 nan 0.000 0.405 14 Q N 1.356 121.067 119.800 -0.150 0.000 2.170 14 Q HA -0.222 4.117 4.340 -0.001 0.000 0.203 14 Q C 1.880 177.821 176.000 -0.098 0.000 0.976 14 Q CA 1.718 57.426 55.803 -0.157 0.000 0.858 14 Q CB -0.153 28.516 28.738 -0.114 0.000 0.907 14 Q HN 0.477 nan 8.270 nan 0.000 0.433 15 E N -0.827 119.342 120.200 -0.051 0.000 2.106 15 E HA -0.118 4.232 4.350 -0.001 0.000 0.192 15 E C 1.988 178.575 176.600 -0.022 0.000 0.984 15 E CA 1.190 57.572 56.400 -0.029 0.000 0.806 15 E CB 0.025 29.717 29.700 -0.012 0.000 0.750 15 E HN 0.296 nan 8.360 nan 0.000 0.458 16 S N 1.063 116.759 115.700 -0.006 0.000 2.368 16 S HA -0.083 4.386 4.470 -0.001 0.000 0.224 16 S C 2.047 176.627 174.600 -0.034 0.000 1.029 16 S CA 0.720 58.928 58.200 0.013 0.000 0.988 16 S CB -0.134 63.124 63.200 0.097 0.000 0.838 16 S HN 0.182 nan 8.310 nan 0.000 0.462 17 L N 1.513 122.673 121.223 -0.104 0.000 2.093 17 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 17 L C 2.106 178.935 176.870 -0.068 0.000 1.085 17 L CA 1.035 55.800 54.840 -0.125 0.000 0.755 17 L CB -0.717 41.196 42.059 -0.243 0.000 0.904 17 L HN 0.217 nan 8.230 nan 0.000 0.435 18 D N -0.021 120.343 120.400 -0.060 0.000 2.117 18 D HA -0.222 4.417 4.640 -0.001 0.000 0.197 18 D C 2.044 178.330 176.300 -0.023 0.000 0.987 18 D CA 1.199 55.176 54.000 -0.038 0.000 0.829 18 D CB -0.008 40.772 40.800 -0.034 0.000 0.961 18 D HN 0.239 nan 8.370 nan 0.000 0.460 19 E N 0.473 120.662 120.200 -0.018 0.000 2.153 19 E HA -0.072 4.278 4.350 -0.001 0.000 0.194 19 E C 1.977 178.575 176.600 -0.004 0.000 0.988 19 E CA 0.556 56.951 56.400 -0.008 0.000 0.811 19 E CB -0.187 29.512 29.700 -0.003 0.000 0.746 19 E HN 0.272 nan 8.360 nan 0.000 0.466 20 L N 0.065 121.284 121.223 -0.006 0.000 2.558 20 L HA 0.111 4.450 4.340 -0.001 0.000 0.225 20 L C 0.231 177.101 176.870 0.000 0.000 1.128 20 L CA 0.160 55.001 54.840 0.002 0.000 0.868 20 L CB -0.166 41.897 42.059 0.007 0.000 1.006 20 L HN 0.082 nan 8.230 nan 0.000 0.454 21 N N -0.704 117.992 118.700 -0.007 0.000 2.776 21 N HA -0.143 4.596 4.740 -0.001 0.000 0.250 21 N C -0.323 175.187 175.510 -0.001 0.000 1.112 21 N CA 0.387 53.434 53.050 -0.005 0.000 0.733 21 N CB -1.612 36.876 38.487 -0.000 0.000 1.097 21 N HN 0.070 nan 8.380 nan 0.000 0.558 22 V N 1.354 121.266 119.914 -0.003 0.000 2.465 22 V HA 0.327 4.447 4.120 -0.001 0.000 0.279 22 V C 1.096 177.194 176.094 0.007 0.000 1.045 22 V CA -0.385 61.922 62.300 0.012 0.000 0.938 22 V CB 1.744 33.582 31.823 0.025 0.000 0.986 22 V HN 0.417 nan 8.190 nan 0.000 0.467 23 S N 5.716 121.432 115.700 0.027 0.000 2.655 23 S HA 0.306 4.776 4.470 -0.001 0.000 0.265 23 S C 1.127 175.770 174.600 0.070 0.000 1.240 23 S CA -0.538 57.680 58.200 0.029 0.000 0.986 23 S CB 0.918 64.134 63.200 0.026 0.000 0.985 23 S HN 0.601 nan 8.310 nan 0.000 0.562 24 L N 0.926 122.189 121.223 0.066 0.000 2.012 24 L HA -0.101 4.239 4.340 -0.001 0.000 0.210 24 L C 2.588 179.537 176.870 0.132 0.000 1.073 24 L CA 1.943 56.855 54.840 0.121 0.000 0.748 24 L CB -1.202 40.902 42.059 0.074 0.000 0.891 24 L HN 0.825 nan 8.230 nan 0.000 0.431 25 R N -0.204 120.337 120.500 0.068 0.000 2.096 25 R HA -0.169 4.171 4.340 -0.001 0.000 0.235 25 R C 2.070 178.393 176.300 0.038 0.000 1.127 25 R CA 1.630 57.753 56.100 0.038 0.000 0.968 25 R CB -0.153 30.158 30.300 0.019 0.000 0.861 25 R HN 0.553 nan 8.270 nan 0.000 0.440 26 E N -0.166 120.071 120.200 0.062 0.000 2.106 26 E HA -0.179 4.170 4.350 -0.001 0.000 0.192 26 E C 1.578 178.236 176.600 0.096 0.000 0.984 26 E CA 0.891 57.326 56.400 0.059 0.000 0.806 26 E CB -0.110 29.626 29.700 0.059 0.000 0.750 26 E HN 0.204 nan 8.360 nan 0.000 0.458 27 F N 1.677 121.608 119.950 -0.032 0.000 2.113 27 F HA -0.107 4.420 4.527 -0.001 0.000 0.297 27 F C 2.163 177.933 175.800 -0.050 0.000 1.103 27 F CA 1.425 59.399 58.000 -0.044 0.000 1.248 27 F CB -0.632 38.338 39.000 -0.051 0.000 0.999 27 F HN -0.059 nan 8.300 nan 0.000 0.475 28 A N 0.804 123.484 122.820 -0.234 0.000 1.940 28 A HA -0.213 4.106 4.320 -0.001 0.000 0.219 28 A C 2.466 179.904 177.584 -0.243 0.000 1.176 28 A CA 1.771 53.603 52.037 -0.342 0.000 0.631 28 A CB -0.934 17.975 19.000 -0.152 0.000 0.814 28 A HN 0.495 nan 8.150 nan 0.000 0.446 29 R N -0.129 120.293 120.500 -0.131 0.000 2.073 29 R HA -0.002 4.338 4.340 -0.001 0.000 0.234 29 R C 1.395 177.633 176.300 -0.103 0.000 1.134 29 R CA 1.024 57.069 56.100 -0.091 0.000 0.952 29 R CB -0.479 29.795 30.300 -0.044 0.000 0.850 29 R HN 0.502 nan 8.270 nan 0.000 0.433 33 I N -2.975 117.492 120.570 -0.172 0.000 3.042 33 I HA 0.897 5.066 4.170 -0.001 0.000 0.310 33 I C -0.090 175.951 176.117 -0.127 0.000 1.117 33 I CA -1.365 59.844 61.300 -0.152 0.000 1.003 33 I CB 1.700 39.583 38.000 -0.195 0.000 1.228 33 I HN -0.025 nan 8.210 nan 0.000 0.443 34 A N 3.340 126.105 122.820 -0.091 0.000 2.386 34 A HA 0.522 4.841 4.320 -0.001 0.000 0.248 34 A C -1.838 175.708 177.584 -0.064 0.000 1.082 34 A CA -1.205 50.792 52.037 -0.066 0.000 0.789 34 A CB -0.341 18.631 19.000 -0.047 0.000 1.025 34 A HN 0.728 nan 8.150 nan 0.000 0.490 35 P HA -0.208 nan 4.420 nan 0.000 0.216 35 P C 1.796 179.088 177.300 -0.012 0.000 1.153 35 P CA 2.323 65.409 63.100 -0.023 0.000 0.858 35 P CB 0.016 31.709 31.700 -0.013 0.000 0.789 36 S N -2.096 113.595 115.700 -0.016 0.000 2.382 36 S HA -0.138 4.332 4.470 -0.001 0.000 0.228 36 S C 1.924 176.517 174.600 -0.012 0.000 1.027 36 S CA 1.895 60.090 58.200 -0.010 0.000 0.991 36 S CB -1.905 61.288 63.200 -0.011 0.000 0.823 36 S HN 0.100 nan 8.310 nan 0.000 0.469 37 T N 2.447 116.986 114.554 -0.026 0.000 2.821 37 T HA 0.177 4.526 4.350 -0.001 0.000 0.267 37 T C 2.227 176.913 174.700 -0.022 0.000 1.046 37 T CA 1.193 63.274 62.100 -0.031 0.000 1.139 37 T CB -0.732 68.103 68.868 -0.054 0.000 0.871 37 T HN 0.622 nan 8.240 nan 0.000 0.454 38 A N 1.421 124.226 122.820 -0.025 0.000 1.877 38 A HA -0.100 4.219 4.320 -0.001 0.000 0.216 38 A C 2.607 180.249 177.584 0.096 0.000 1.186 38 A CA 1.996 54.056 52.037 0.038 0.000 0.620 38 A CB -0.925 18.096 19.000 0.035 0.000 0.822 38 A HN 0.439 nan 8.150 nan 0.000 0.443 39 S N -0.478 115.254 115.700 0.052 0.000 2.368 39 S HA -0.164 4.305 4.470 -0.001 0.000 0.225 39 S C 2.055 176.666 174.600 0.018 0.000 1.030 39 S CA 1.400 59.621 58.200 0.035 0.000 0.999 39 S CB -0.334 62.877 63.200 0.019 0.000 0.844 39 S HN 0.583 nan 8.310 nan 0.000 0.459 40 R N 0.248 120.754 120.500 0.010 0.000 2.120 40 R HA -0.032 4.308 4.340 -0.001 0.000 0.234 40 R C 2.262 178.561 176.300 -0.001 0.000 1.123 40 R CA 0.950 57.051 56.100 0.001 0.000 0.975 40 R CB -0.445 29.854 30.300 -0.002 0.000 0.866 40 R HN 0.281 nan 8.270 nan 0.000 0.446 41 L N 0.528 121.759 121.223 0.013 0.000 2.044 41 L HA -0.109 4.231 4.340 -0.001 0.000 0.205 41 L C 1.814 178.682 176.870 -0.004 0.000 1.075 41 L CA 1.580 56.427 54.840 0.012 0.000 0.747 41 L CB -0.377 41.709 42.059 0.046 0.000 0.903 41 L HN 0.026 nan 8.230 nan 0.000 0.435 42 L N -0.416 120.814 121.223 0.012 0.000 2.131 42 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 42 L C 2.529 179.365 176.870 -0.056 0.000 1.092 42 L CA 2.180 57.000 54.840 -0.034 0.000 0.759 42 L CB -1.640 40.400 42.059 -0.031 0.000 0.903 42 L HN 0.581 nan 8.230 nan 0.000 0.435 43 T N -4.545 109.984 114.554 -0.042 0.000 3.100 43 T HA 0.296 4.646 4.350 -0.001 0.000 0.253 43 T C 1.512 176.166 174.700 -0.076 0.000 1.118 43 T CA 0.494 62.562 62.100 -0.053 0.000 1.058 43 T CB 0.053 68.903 68.868 -0.029 0.000 0.953 43 T HN 0.410 nan 8.240 nan 0.000 0.515 44 G N 1.758 110.509 108.800 -0.082 0.000 2.176 44 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.253 44 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.253 44 G C 0.763 175.636 174.900 -0.045 0.000 0.979 44 G CA 0.362 45.399 45.100 -0.106 0.000 0.641 44 G HN 0.558 nan 8.290 nan 0.000 0.530 45 K N 0.122 120.508 120.400 -0.023 0.000 2.432 45 K HA 0.434 4.753 4.320 -0.001 0.000 0.196 45 K C 1.051 177.654 176.600 0.005 0.000 1.038 45 K CA 0.939 57.225 56.287 -0.001 0.000 0.986 45 K CB 0.290 32.790 32.500 -0.000 0.000 0.782 45 K HN 0.730 nan 8.250 nan 0.000 0.485 46 A N 1.085 123.903 122.820 -0.002 0.000 2.357 46 A HA 0.630 4.949 4.320 -0.001 0.000 0.295 46 A C -0.536 177.051 177.584 0.005 0.000 1.121 46 A CA -0.834 51.205 52.037 0.003 0.000 0.742 46 A CB 1.052 20.051 19.000 -0.002 0.000 1.181 46 A HN 0.146 nan 8.150 nan 0.000 0.454 47 A N 1.800 124.632 122.820 0.019 0.000 2.507 47 A HA 0.427 4.746 4.320 -0.001 0.000 0.235 47 A C 0.245 177.842 177.584 0.023 0.000 1.070 47 A CA 0.008 52.063 52.037 0.031 0.000 0.768 47 A CB 0.040 19.067 19.000 0.046 0.000 1.011 47 A HN 1.444 nan 8.150 nan 0.000 0.502 48 L N 3.149 124.392 121.223 0.034 0.000 2.312 48 L HA 0.299 4.638 4.340 -0.001 0.000 0.287 48 L C 0.979 177.873 176.870 0.040 0.000 1.091 48 L CA -0.341 54.517 54.840 0.031 0.000 0.846 48 L CB 0.127 42.220 42.059 0.058 0.000 1.219 48 L HN 0.971 nan 8.230 nan 0.000 0.439 49 T N 1.357 115.923 114.554 0.020 0.000 2.816 49 T HA 0.328 4.678 4.350 -0.001 0.000 0.282 49 T C -1.687 173.028 174.700 0.026 0.000 0.993 49 T CA -1.455 60.658 62.100 0.023 0.000 0.994 49 T CB 0.970 69.844 68.868 0.009 0.000 1.025 49 T HN 0.354 nan 8.240 nan 0.000 0.529 50 P HA -0.049 nan 4.420 nan 0.000 0.215 50 P C 0.816 178.128 177.300 0.019 0.000 1.153 50 P CA 0.900 64.020 63.100 0.033 0.000 0.853 50 P CB 0.030 31.747 31.700 0.029 0.000 0.788 54 I N 1.087 121.672 120.570 0.026 0.000 2.179 54 I HA -0.238 3.931 4.170 -0.001 0.000 0.242 54 I C 2.391 178.507 176.117 -0.002 0.000 1.088 54 I CA 1.746 63.064 61.300 0.030 0.000 1.357 54 I CB -0.245 37.766 38.000 0.018 0.000 1.051 54 I HN 0.305 nan 8.210 nan 0.000 0.409 55 K N 0.697 121.068 120.400 -0.048 0.000 2.057 55 K HA -0.155 4.165 4.320 -0.001 0.000 0.207 55 K C 2.131 178.674 176.600 -0.096 0.000 1.049 55 K CA 1.319 57.561 56.287 -0.075 0.000 0.931 55 K CB -0.237 32.196 32.500 -0.112 0.000 0.714 55 K HN 0.286 nan 8.250 nan 0.000 0.440 56 L N 0.537 121.644 121.223 -0.195 0.000 2.083 56 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 56 L C 2.682 179.503 176.870 -0.083 0.000 1.083 56 L CA 1.004 55.630 54.840 -0.356 0.000 0.752 56 L CB -0.441 40.959 42.059 -1.097 0.000 0.899 56 L HN 0.209 nan 8.230 nan 0.000 0.433 57 S N -0.548 115.202 115.700 0.083 0.000 2.382 57 S HA -0.140 4.330 4.470 -0.001 0.000 0.228 57 S C 1.876 176.567 174.600 0.153 0.000 1.027 57 S CA 1.430 59.787 58.200 0.262 0.000 0.991 57 S CB -0.066 63.269 63.200 0.225 0.000 0.823 57 S HN 0.201 nan 8.310 nan 0.000 0.469 58 V N 0.974 120.935 119.914 0.079 0.000 2.346 58 V HA -0.022 4.097 4.120 -0.001 0.000 0.244 58 V C 2.478 178.604 176.094 0.054 0.000 1.037 58 V CA 1.476 63.809 62.300 0.056 0.000 1.029 58 V CB -0.586 31.252 31.823 0.026 0.000 0.663 58 V HN 0.406 nan 8.190 nan 0.000 0.454 59 V N -0.345 119.593 119.914 0.040 0.000 2.323 59 V HA -0.152 3.967 4.120 -0.001 0.000 0.244 59 V C 2.010 178.160 176.094 0.093 0.000 1.041 59 V CA 2.084 64.415 62.300 0.051 0.000 1.025 59 V CB -0.248 31.593 31.823 0.031 0.000 0.656 59 V HN 0.400 nan 8.190 nan 0.000 0.451 60 I N -1.568 119.072 120.570 0.116 0.000 2.681 60 I HA 0.477 4.646 4.170 -0.001 0.000 0.247 60 I C 1.119 177.359 176.117 0.204 0.000 1.091 60 I CA 1.097 62.493 61.300 0.160 0.000 1.442 60 I CB 0.282 38.388 38.000 0.176 0.000 1.219 60 I HN 0.475 nan 8.210 nan 0.000 0.451 61 G N -0.523 108.454 108.800 0.296 0.000 2.356 61 G HA2 0.291 4.250 3.960 -0.001 0.000 0.288 61 G HA3 0.291 4.250 3.960 -0.001 0.000 0.288 61 G C -0.386 174.695 174.900 0.303 0.000 1.302 61 G CA -0.005 45.240 45.100 0.241 0.000 0.887 61 G HN 0.297 nan 8.290 nan 0.000 0.521 62 S N -2.326 113.449 115.700 0.125 0.000 3.513 62 S HA 0.196 4.665 4.470 -0.001 0.000 0.636 62 S C 0.683 175.333 174.600 0.083 0.000 2.452 62 S CA 1.646 59.857 58.200 0.018 0.000 2.644 62 S CB -1.294 61.787 63.200 -0.199 0.000 0.331 62 S HN 2.672 nan 8.310 nan 0.000 1.787 63 S N 0.947 116.655 115.700 0.015 0.000 2.690 63 S HA 0.717 5.186 4.470 -0.001 0.000 0.291 63 S C -2.055 172.645 174.600 0.167 0.000 1.138 63 S CA -0.620 57.626 58.200 0.076 0.000 1.013 63 S CB 1.393 64.608 63.200 0.025 0.000 1.053 63 S HN 0.534 nan 8.310 nan 0.000 0.539 64 P HA -0.066 nan 4.420 nan 0.000 0.217 64 P C 0.662 178.074 177.300 0.187 0.000 1.150 64 P CA 0.960 64.197 63.100 0.230 0.000 0.832 64 P CB 0.006 31.787 31.700 0.134 0.000 0.787 68 L N 1.118 122.486 121.223 0.242 0.000 2.093 68 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 68 L C 1.648 178.587 176.870 0.115 0.000 1.085 68 L CA 1.702 56.636 54.840 0.156 0.000 0.755 68 L CB -0.611 41.518 42.059 0.117 0.000 0.904 68 L HN 0.093 nan 8.230 nan 0.000 0.435 69 N N -0.320 118.428 118.700 0.082 0.000 2.244 69 N HA -0.154 4.586 4.740 -0.001 0.000 0.183 69 N C 1.621 177.176 175.510 0.074 0.000 1.016 69 N CA 0.854 53.938 53.050 0.057 0.000 0.866 69 N CB -0.159 38.340 38.487 0.020 0.000 0.980 69 N HN 0.051 nan 8.380 nan 0.000 0.430 70 L N 0.601 121.870 121.223 0.078 0.000 2.046 70 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 70 L C 2.365 179.326 176.870 0.153 0.000 1.077 70 L CA 1.521 56.419 54.840 0.097 0.000 0.747 70 L CB -0.911 41.207 42.059 0.097 0.000 0.896 70 L HN 0.191 nan 8.230 nan 0.000 0.432 71 Q N -0.288 119.604 119.800 0.155 0.000 2.050 71 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 71 Q C 2.010 178.123 176.000 0.187 0.000 0.980 71 Q CA 1.792 57.696 55.803 0.168 0.000 0.840 71 Q CB -0.236 28.584 28.738 0.137 0.000 0.898 71 Q HN 0.441 nan 8.270 nan 0.000 0.424 72 N N 0.230 119.011 118.700 0.135 0.000 2.120 72 N HA -0.124 4.616 4.740 -0.001 0.000 0.188 72 N C 1.536 177.110 175.510 0.108 0.000 1.024 72 N CA 1.533 54.647 53.050 0.107 0.000 0.852 72 N CB -0.711 37.820 38.487 0.074 0.000 1.003 72 N HN 0.411 nan 8.380 nan 0.000 0.424 73 A N 1.055 123.946 122.820 0.118 0.000 1.908 73 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 73 A C 2.073 179.736 177.584 0.132 0.000 1.181 73 A CA 1.182 53.281 52.037 0.104 0.000 0.627 73 A CB -1.034 18.029 19.000 0.105 0.000 0.818 73 A HN 0.586 nan 8.150 nan 0.000 0.445 74 W N 1.056 122.368 121.300 0.020 0.000 2.381 74 W HA -0.111 4.549 4.660 -0.000 0.000 0.301 74 W C 2.014 178.544 176.519 0.018 0.000 1.205 74 W CA 1.721 59.079 57.345 0.020 0.000 1.285 74 W CB -0.381 29.096 29.460 0.028 0.000 1.133 74 W HN 0.392 nan 8.180 nan 0.000 0.521 75 S N 1.453 117.246 115.700 0.155 0.000 2.368 75 S HA -0.163 4.306 4.470 -0.001 0.000 0.224 75 S C 1.941 176.517 174.600 -0.040 0.000 1.029 75 S CA 1.500 59.732 58.200 0.053 0.000 0.988 75 S CB -0.677 62.592 63.200 0.113 0.000 0.838 75 S HN 0.223 nan 8.310 nan 0.000 0.462 76 L N 1.089 122.301 121.223 -0.018 0.000 2.093 76 L HA -0.089 4.251 4.340 -0.001 0.000 0.208 76 L C 2.736 179.555 176.870 -0.084 0.000 1.085 76 L CA 1.052 55.871 54.840 -0.035 0.000 0.755 76 L CB -0.617 41.436 42.059 -0.009 0.000 0.904 76 L HN 0.318 nan 8.230 nan 0.000 0.435 77 A N -0.356 122.384 122.820 -0.133 0.000 1.933 77 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 77 A C 2.222 179.662 177.584 -0.239 0.000 1.175 77 A CA 1.385 53.309 52.037 -0.188 0.000 0.628 77 A CB -0.241 18.609 19.000 -0.250 0.000 0.814 77 A HN 0.342 nan 8.150 nan 0.000 0.444 78 E N -0.117 119.896 120.200 -0.311 0.000 2.046 78 E HA -0.039 4.310 4.350 -0.001 0.000 0.190 78 E C 2.310 178.824 176.600 -0.144 0.000 0.982 78 E CA 1.215 57.452 56.400 -0.271 0.000 0.800 78 E CB -0.649 28.862 29.700 -0.315 0.000 0.756 78 E HN 0.549 nan 8.360 nan 0.000 0.449 79 A N 1.344 124.101 122.820 -0.105 0.000 2.014 79 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 79 A C 2.070 179.622 177.584 -0.053 0.000 1.163 79 A CA 1.559 53.560 52.037 -0.060 0.000 0.652 79 A CB -0.323 18.656 19.000 -0.036 0.000 0.808 79 A HN 0.152 nan 8.150 nan 0.000 0.449 80 E N 1.384 121.546 120.200 -0.063 0.000 2.070 80 E HA -0.246 4.103 4.350 -0.001 0.000 0.197 80 E C 1.917 178.489 176.600 -0.046 0.000 1.004 80 E CA 2.109 58.479 56.400 -0.050 0.000 0.805 80 E CB -0.276 29.391 29.700 -0.056 0.000 0.744 80 E HN 0.752 nan 8.360 nan 0.000 0.451 81 K N -0.734 119.632 120.400 -0.057 0.000 2.432 81 K HA -0.002 4.317 4.320 -0.001 0.000 0.196 81 K C 1.622 178.199 176.600 -0.038 0.000 1.038 81 K CA 1.453 57.712 56.287 -0.047 0.000 0.986 81 K CB -0.067 32.400 32.500 -0.056 0.000 0.782 81 K HN 0.207 nan 8.250 nan 0.000 0.485 82 T N -1.845 112.687 114.554 -0.038 0.000 3.044 82 T HA 0.167 4.516 4.350 -0.001 0.000 0.250 82 T C 0.663 175.350 174.700 -0.021 0.000 1.081 82 T CA -0.460 61.623 62.100 -0.028 0.000 1.040 82 T CB 0.071 68.922 68.868 -0.028 0.000 0.962 82 T HN -0.051 nan 8.240 nan 0.000 0.506 83 V N 4.002 123.903 119.914 -0.022 0.000 2.567 83 V HA 0.276 4.396 4.120 -0.001 0.000 0.289 83 V C 0.455 176.541 176.094 -0.014 0.000 1.049 83 V CA -0.918 61.372 62.300 -0.016 0.000 0.969 83 V CB 1.386 33.200 31.823 -0.016 0.000 0.995 83 V HN 0.550 nan 8.190 nan 0.000 0.471 84 D N 3.839 124.232 120.400 -0.011 0.000 3.032 84 D HA 0.004 4.643 4.640 -0.001 0.000 0.241 84 D C 1.120 177.414 176.300 -0.009 0.000 1.196 84 D CA -0.183 53.811 54.000 -0.010 0.000 0.927 84 D CB 0.531 41.326 40.800 -0.008 0.000 1.129 84 D HN 0.209 nan 8.370 nan 0.000 0.458 85 V N 1.121 121.029 119.914 -0.011 0.000 2.453 85 V HA -0.334 3.785 4.120 -0.001 0.000 0.252 85 V C 2.767 178.856 176.094 -0.009 0.000 1.068 85 V CA 2.142 64.436 62.300 -0.010 0.000 1.070 85 V CB -0.878 30.938 31.823 -0.013 0.000 0.664 85 V HN 0.555 nan 8.190 nan 0.000 0.461 86 S N 2.070 117.764 115.700 -0.009 0.000 2.419 86 S HA -0.265 4.204 4.470 -0.001 0.000 0.235 86 S C 1.847 176.443 174.600 -0.007 0.000 1.019 86 S CA 1.682 59.877 58.200 -0.008 0.000 0.982 86 S CB -0.485 62.710 63.200 -0.008 0.000 0.789 86 S HN 0.839 nan 8.310 nan 0.000 0.490 87 R N 0.338 120.834 120.500 -0.006 0.000 2.334 87 R HA 0.440 4.780 4.340 -0.001 0.000 0.212 87 R C 0.176 176.473 176.300 -0.004 0.000 0.897 87 R CA -0.259 55.839 56.100 -0.005 0.000 1.056 87 R CB -0.347 29.950 30.300 -0.005 0.000 1.046 87 R HN 0.323 nan 8.270 nan 0.000 0.513 88 L N 2.194 123.414 121.223 -0.005 0.000 2.417 88 L HA 0.346 4.686 4.340 -0.001 0.000 0.268 88 L C 0.308 177.176 176.870 -0.004 0.000 1.158 88 L CA -0.547 54.291 54.840 -0.004 0.000 0.819 88 L CB 0.552 42.608 42.059 -0.005 0.000 1.112 88 L HN 0.044 nan 8.230 nan 0.000 0.458 89 R N 1.227 121.725 120.500 -0.003 0.000 2.854 89 R HA 0.453 4.792 4.340 -0.001 0.000 0.271 89 R C -0.804 175.495 176.300 -0.002 0.000 0.994 89 R CA -1.342 54.756 56.100 -0.003 0.000 0.945 89 R CB 1.715 32.013 30.300 -0.002 0.000 1.194 89 R HN 0.382 nan 8.270 nan 0.000 0.476 90 R N 1.419 121.917 120.500 -0.002 0.000 2.442 90 R HA 0.215 4.555 4.340 -0.001 0.000 0.291 90 R C -0.297 176.002 176.300 -0.001 0.000 1.069 90 R CA -0.030 56.069 56.100 -0.002 0.000 1.022 90 R CB -0.037 30.261 30.300 -0.002 0.000 0.976 90 R HN 0.553 nan 8.270 nan 0.000 0.443 91 L N 4.322 125.544 121.223 -0.001 0.000 2.456 91 L HA 0.164 4.503 4.340 -0.001 0.000 0.272 91 L C -0.165 176.705 176.870 -0.001 0.000 1.189 91 L CA -0.216 54.623 54.840 -0.001 0.000 0.846 91 L CB 0.784 42.843 42.059 -0.000 0.000 1.111 91 L HN 0.381 nan 8.230 nan 0.000 0.475 92 V N 1.378 121.292 119.914 -0.001 0.000 2.732 92 V HA 0.246 4.366 4.120 -0.001 0.000 0.310 92 V C 0.313 176.407 176.094 -0.000 0.000 1.053 92 V CA -0.804 61.496 62.300 -0.001 0.000 0.957 92 V CB 1.834 33.656 31.823 -0.001 0.000 1.018 92 V HN 0.740 nan 8.190 nan 0.000 0.452 93 T N 4.374 118.928 114.554 -0.000 0.000 2.867 93 T HA 0.127 4.476 4.350 -0.001 0.000 0.297 93 T C 0.092 174.792 174.700 -0.000 0.000 0.989 93 T CA -0.038 62.062 62.100 -0.000 0.000 1.159 93 T CB 0.151 69.019 68.868 -0.000 0.000 0.928 93 T HN 0.562 nan 8.240 nan 0.000 0.538 94 Q N 0.000 119.800 119.800 0.000 0.000 2.315 94 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 94 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 94 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 94 Q HN 0.000 nan 8.270 nan 0.000 0.481