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 1vm0_1_B DATA FIRST_RESID 20 DATA SEQUENCE KNRIQVSNTK KPLFFYVNLA KRYXQQYNDV ELSALGXAIA TVVTVTEILK DATA SEQUENCE NNGFAVEKKI XTSIVDIKDD ARGRPVQKAK IEITLVKSEK FDELXAAANE DATA SEQUENCE EKE 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.135 176.600 -0.775 0.000 0.988 20 K CA 0.000 56.001 56.287 -0.476 0.000 0.838 20 K CB 0.000 32.123 32.500 -0.629 0.000 1.064 21 N N 1.738 119.989 118.700 -0.748 0.000 2.401 21 N HA 0.167 4.907 4.740 -0.000 0.000 0.264 21 N C -0.864 174.526 175.510 -0.200 0.000 1.238 21 N CA -0.547 52.064 53.050 -0.732 0.000 0.889 21 N CB 0.438 38.628 38.487 -0.494 0.000 1.196 21 N HN 0.125 nan 8.380 nan 0.000 0.511 22 R N 0.421 120.863 120.500 -0.096 0.000 2.460 22 R HA 0.553 4.893 4.340 -0.000 0.000 0.303 22 R C -0.558 175.875 176.300 0.222 0.000 0.968 22 R CA -0.600 55.540 56.100 0.067 0.000 0.889 22 R CB 1.894 32.199 30.300 0.008 0.000 1.123 22 R HN 0.139 nan 8.270 nan 0.000 0.455 23 I N 2.746 123.438 120.570 0.204 0.000 2.418 23 I HA 0.229 4.399 4.170 -0.000 0.000 0.287 23 I C -0.477 175.719 176.117 0.131 0.000 1.008 23 I CA -0.606 60.820 61.300 0.210 0.000 1.104 23 I CB 2.113 40.224 38.000 0.185 0.000 1.264 23 I HN 0.367 nan 8.210 nan 0.000 0.438 24 Q N 5.204 125.089 119.800 0.142 0.000 2.333 24 Q HA 0.470 4.810 4.340 -0.000 0.000 0.265 24 Q C -1.015 175.037 176.000 0.085 0.000 0.989 24 Q CA -0.693 55.159 55.803 0.081 0.000 0.842 24 Q CB 2.896 31.680 28.738 0.078 0.000 1.262 24 Q HN 0.418 nan 8.270 nan 0.000 0.451 25 V N 2.552 122.435 119.914 -0.052 0.000 2.368 25 V HA 0.189 4.309 4.120 -0.000 0.000 0.266 25 V C 0.601 176.662 176.094 -0.054 0.000 1.045 25 V CA 0.384 62.565 62.300 -0.198 0.000 0.899 25 V CB 0.751 32.272 31.823 -0.502 0.000 1.006 25 V HN 1.005 nan 8.190 nan 0.000 0.470 26 S N 2.204 117.935 115.700 0.053 0.000 2.551 26 S HA 0.131 4.600 4.470 -0.000 0.000 0.276 26 S C 0.308 174.953 174.600 0.076 0.000 1.051 26 S CA -0.362 57.868 58.200 0.050 0.000 1.377 26 S CB 0.015 63.243 63.200 0.046 0.000 1.208 26 S HN 0.548 nan 8.310 nan 0.000 0.656 27 N N 3.266 122.049 118.700 0.138 0.000 2.439 27 N HA 0.250 4.990 4.740 -0.000 0.000 0.249 27 N C 1.037 176.603 175.510 0.094 0.000 1.003 27 N CA 0.641 53.745 53.050 0.090 0.000 0.942 27 N CB 1.722 40.242 38.487 0.055 0.000 1.115 27 N HN 0.403 nan 8.380 nan 0.000 0.505 28 T N 0.802 115.386 114.554 0.050 0.000 3.113 28 T HA -0.003 4.347 4.350 -0.000 0.000 0.263 28 T C 1.133 175.847 174.700 0.022 0.000 1.143 28 T CA 0.952 63.078 62.100 0.044 0.000 1.090 28 T CB -0.023 68.860 68.868 0.024 0.000 0.922 28 T HN 0.451 nan 8.240 nan 0.000 0.521 29 K N 0.535 120.931 120.400 -0.006 0.000 2.366 29 K HA 0.100 4.420 4.320 -0.000 0.000 0.198 29 K C 0.560 177.117 176.600 -0.072 0.000 1.044 29 K CA 0.407 56.669 56.287 -0.042 0.000 0.973 29 K CB 0.145 32.605 32.500 -0.066 0.000 0.767 29 K HN 0.200 nan 8.250 nan 0.000 0.475 30 K N 2.275 122.631 120.400 -0.073 0.000 2.298 30 K HA 0.168 4.487 4.320 -0.000 0.000 0.280 30 K C -2.246 174.343 176.600 -0.018 0.000 1.032 30 K CA -1.817 54.369 56.287 -0.168 0.000 0.958 30 K CB 0.411 32.686 32.500 -0.374 0.000 0.978 30 K HN 0.014 nan 8.250 nan 0.000 0.472 31 P HA 0.042 nan 4.420 nan 0.000 0.274 31 P C 0.884 178.264 177.300 0.134 0.000 1.231 31 P CA -0.570 62.544 63.100 0.024 0.000 0.790 31 P CB 0.748 32.442 31.700 -0.010 0.000 0.951 32 L N 2.130 123.438 121.223 0.142 0.000 2.043 32 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 32 L C 2.004 179.116 176.870 0.402 0.000 1.075 32 L CA 2.012 57.025 54.840 0.287 0.000 0.752 32 L CB -1.334 40.828 42.059 0.171 0.000 0.891 32 L HN 0.205 nan 8.230 nan 0.000 0.432 33 F N -1.131 118.865 119.950 0.076 0.000 2.451 33 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 33 F C 2.309 178.098 175.800 -0.018 0.000 1.101 33 F CA 0.310 58.321 58.000 0.018 0.000 1.436 33 F CB -1.454 37.545 39.000 -0.002 0.000 1.074 33 F HN 0.216 nan 8.300 nan 0.000 0.553 34 F N 0.180 120.130 119.950 -0.000 0.000 2.091 34 F HA -0.311 4.216 4.527 0.000 0.000 0.299 34 F C 2.133 177.791 175.800 -0.236 0.000 1.103 34 F CA 1.838 59.715 58.000 -0.207 0.000 1.228 34 F CB -0.882 37.873 39.000 -0.408 0.000 0.984 34 F HN -0.068 nan 8.300 nan 0.000 0.477 35 Y N -0.270 120.002 120.300 -0.046 0.000 2.263 35 Y HA -0.116 4.434 4.550 -0.000 0.000 0.292 35 Y C 2.513 178.301 175.900 -0.186 0.000 1.130 35 Y CA 1.320 59.319 58.100 -0.169 0.000 1.179 35 Y CB -1.253 37.231 38.460 0.040 0.000 0.998 35 Y HN -0.068 nan 8.280 nan 0.000 0.532 36 V N 0.491 120.429 119.914 0.039 0.000 2.295 36 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 36 V C 1.945 177.909 176.094 -0.216 0.000 1.049 36 V CA 2.077 64.327 62.300 -0.084 0.000 1.024 36 V CB -0.583 31.156 31.823 -0.141 0.000 0.648 36 V HN 0.422 nan 8.190 nan 0.000 0.447 37 N N 0.009 118.559 118.700 -0.251 0.000 2.188 37 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 37 N C 1.625 176.938 175.510 -0.327 0.000 1.018 37 N CA 1.070 53.951 53.050 -0.281 0.000 0.858 37 N CB -0.518 37.833 38.487 -0.227 0.000 0.989 37 N HN 0.342 nan 8.380 nan 0.000 0.426 38 L N 1.151 122.087 121.223 -0.477 0.000 2.046 38 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 38 L C 2.057 178.601 176.870 -0.542 0.000 1.077 38 L CA 1.416 55.876 54.840 -0.634 0.000 0.747 38 L CB -0.978 40.555 42.059 -0.876 0.000 0.896 38 L HN 0.130 nan 8.230 nan 0.000 0.432 39 A N -0.718 121.922 122.820 -0.301 0.000 1.902 39 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 39 A C 2.331 179.893 177.584 -0.036 0.000 1.181 39 A CA 2.006 53.975 52.037 -0.113 0.000 0.623 39 A CB -0.488 18.488 19.000 -0.040 0.000 0.818 39 A HN 0.500 nan 8.150 nan 0.000 0.443 40 K N -0.862 119.494 120.400 -0.074 0.000 2.057 40 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 40 K C 2.409 179.086 176.600 0.128 0.000 1.049 40 K CA 1.398 57.724 56.287 0.064 0.000 0.931 40 K CB -0.206 32.207 32.500 -0.144 0.000 0.714 40 K HN 0.458 nan 8.250 nan 0.000 0.440 41 R N 0.298 120.783 120.500 -0.026 0.000 2.083 41 R HA -0.123 4.217 4.340 -0.000 0.000 0.237 41 R C 0.646 177.031 176.300 0.142 0.000 1.137 41 R CA 1.159 57.267 56.100 0.013 0.000 0.951 41 R CB -0.136 30.108 30.300 -0.094 0.000 0.851 41 R HN 0.036 nan 8.270 nan 0.000 0.434 45 Q N -0.723 118.964 119.800 -0.190 0.000 2.137 45 Q HA 0.001 4.341 4.340 -0.000 0.000 0.198 45 Q C 0.422 176.093 176.000 -0.548 0.000 0.960 45 Q CA 1.413 56.935 55.803 -0.468 0.000 0.847 45 Q CB 0.390 28.646 28.738 -0.804 0.000 0.915 45 Q HN 0.379 nan 8.270 nan 0.000 0.448 46 Y N -1.769 118.509 120.300 -0.038 0.000 2.471 46 Y HA 0.204 4.754 4.550 -0.000 0.000 0.249 46 Y C 0.794 176.651 175.900 -0.071 0.000 1.116 46 Y CA -0.029 58.036 58.100 -0.059 0.000 1.240 46 Y CB 0.528 38.939 38.460 -0.081 0.000 1.251 46 Y HN 0.106 nan 8.280 nan 0.000 0.527 47 N N -0.046 118.658 118.700 0.007 0.000 2.825 47 N HA -0.204 4.536 4.740 -0.000 0.000 0.206 47 N C -0.758 174.723 175.510 -0.049 0.000 1.057 47 N CA 1.905 54.916 53.050 -0.065 0.000 1.343 47 N CB -0.991 37.474 38.487 -0.038 0.000 0.942 47 N HN 0.473 nan 8.380 nan 0.000 0.562 48 D N -0.907 119.509 120.400 0.026 0.000 2.531 48 D HA 0.663 5.303 4.640 -0.000 0.000 0.244 48 D C -0.798 175.546 176.300 0.074 0.000 1.090 48 D CA -0.543 53.472 54.000 0.024 0.000 0.989 48 D CB 1.656 42.460 40.800 0.007 0.000 1.433 48 D HN 0.154 nan 8.370 nan 0.000 0.492 49 V N -1.169 118.786 119.914 0.069 0.000 2.932 49 V HA 0.479 4.599 4.120 -0.000 0.000 0.307 49 V C -1.775 174.361 176.094 0.071 0.000 1.147 49 V CA -0.625 61.745 62.300 0.117 0.000 0.951 49 V CB 1.884 33.818 31.823 0.184 0.000 1.031 49 V HN 0.748 nan 8.190 nan 0.000 0.426 50 E N 5.064 125.304 120.200 0.068 0.000 2.158 50 E HA 0.616 4.966 4.350 -0.000 0.000 0.271 50 E C -1.711 174.926 176.600 0.062 0.000 0.911 50 E CA -0.663 55.762 56.400 0.042 0.000 0.767 50 E CB 1.627 31.335 29.700 0.012 0.000 1.120 50 E HN 0.692 nan 8.360 nan 0.000 0.405 51 L N 3.409 124.657 121.223 0.043 0.000 2.307 51 L HA 0.505 4.844 4.340 -0.000 0.000 0.284 51 L C -0.298 176.578 176.870 0.010 0.000 1.023 51 L CA -0.566 54.293 54.840 0.031 0.000 0.810 51 L CB 1.788 43.857 42.059 0.016 0.000 1.231 51 L HN 0.546 nan 8.230 nan 0.000 0.423 52 S N 1.619 117.320 115.700 0.002 0.000 2.595 52 S HA 0.994 5.463 4.470 -0.000 0.000 0.281 52 S C -0.860 173.724 174.600 -0.026 0.000 1.117 52 S CA -0.619 57.577 58.200 -0.007 0.000 0.873 52 S CB 2.553 65.755 63.200 0.004 0.000 1.108 52 S HN 0.910 nan 8.310 nan 0.000 0.477 53 A N 1.051 123.855 122.820 -0.026 0.000 2.597 53 A HA 0.710 5.029 4.320 -0.000 0.000 0.292 53 A C -1.751 175.820 177.584 -0.022 0.000 1.057 53 A CA -0.887 51.128 52.037 -0.036 0.000 0.674 53 A CB 0.783 19.744 19.000 -0.066 0.000 1.278 53 A HN 0.874 nan 8.150 nan 0.000 0.416 54 L N 1.348 122.561 121.223 -0.018 0.000 2.330 54 L HA 0.758 5.098 4.340 -0.000 0.000 0.271 54 L C 1.122 177.985 176.870 -0.012 0.000 1.013 54 L CA -0.029 54.805 54.840 -0.011 0.000 0.816 54 L CB 1.531 43.587 42.059 -0.005 0.000 1.287 54 L HN 1.729 nan 8.230 nan 0.000 0.435 58 I N 0.821 121.371 120.570 -0.034 0.000 2.264 58 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 58 I C 2.860 178.963 176.117 -0.024 0.000 1.111 58 I CA 1.501 62.784 61.300 -0.028 0.000 1.382 58 I CB -0.179 37.812 38.000 -0.016 0.000 1.060 58 I HN 0.435 nan 8.210 nan 0.000 0.418 59 A N 0.279 123.088 122.820 -0.017 0.000 1.933 59 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 59 A C 2.367 179.946 177.584 -0.009 0.000 1.175 59 A CA 2.427 54.460 52.037 -0.007 0.000 0.628 59 A CB -1.025 17.974 19.000 -0.001 0.000 0.814 59 A HN 0.381 nan 8.150 nan 0.000 0.444 60 T N -0.372 114.165 114.554 -0.029 0.000 2.674 60 T HA -0.134 4.216 4.350 -0.000 0.000 0.265 60 T C 1.891 176.561 174.700 -0.050 0.000 1.039 60 T CA 1.685 63.760 62.100 -0.043 0.000 1.150 60 T CB -0.474 68.324 68.868 -0.117 0.000 0.864 60 T HN 0.157 nan 8.240 nan 0.000 0.427 61 V N 1.158 121.028 119.914 -0.074 0.000 2.343 61 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 61 V C 2.670 178.757 176.094 -0.011 0.000 1.051 61 V CA 1.274 63.542 62.300 -0.053 0.000 1.036 61 V CB -0.697 31.093 31.823 -0.054 0.000 0.654 61 V HN 0.301 nan 8.190 nan 0.000 0.451 62 V N -0.062 119.849 119.914 -0.005 0.000 2.332 62 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 62 V C 2.554 178.663 176.094 0.024 0.000 1.055 62 V CA 2.782 65.088 62.300 0.010 0.000 1.038 62 V CB -0.929 30.899 31.823 0.009 0.000 0.651 62 V HN 0.631 nan 8.190 nan 0.000 0.450 63 T N -0.432 114.140 114.554 0.029 0.000 2.812 63 T HA -0.123 4.226 4.350 -0.000 0.000 0.264 63 T C 1.941 176.681 174.700 0.066 0.000 1.042 63 T CA 1.470 63.601 62.100 0.051 0.000 1.140 63 T CB -0.146 68.758 68.868 0.060 0.000 0.870 63 T HN 0.278 nan 8.240 nan 0.000 0.445 64 V N 1.796 121.746 119.914 0.061 0.000 2.332 64 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 64 V C 2.783 178.908 176.094 0.051 0.000 1.055 64 V CA 2.088 64.427 62.300 0.064 0.000 1.038 64 V CB -1.193 30.664 31.823 0.056 0.000 0.651 64 V HN 0.528 nan 8.190 nan 0.000 0.450 65 T N -0.560 114.020 114.554 0.043 0.000 2.746 65 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 65 T C 1.816 176.551 174.700 0.057 0.000 1.039 65 T CA 1.677 63.805 62.100 0.048 0.000 1.142 65 T CB -0.238 68.652 68.868 0.036 0.000 0.866 65 T HN 0.595 nan 8.240 nan 0.000 0.444 66 E N 0.503 120.735 120.200 0.054 0.000 2.077 66 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 66 E C 2.190 178.834 176.600 0.072 0.000 0.989 66 E CA 0.925 57.359 56.400 0.057 0.000 0.800 66 E CB -0.277 29.453 29.700 0.051 0.000 0.746 66 E HN 0.464 nan 8.360 nan 0.000 0.452 67 I N 0.972 121.589 120.570 0.077 0.000 2.127 67 I HA -0.310 3.860 4.170 -0.000 0.000 0.241 67 I C 2.332 178.521 176.117 0.120 0.000 1.075 67 I CA 1.155 62.507 61.300 0.087 0.000 1.334 67 I CB -0.212 37.831 38.000 0.072 0.000 1.040 67 I HN 0.123 nan 8.210 nan 0.000 0.405 68 L N 0.039 121.330 121.223 0.114 0.000 2.141 68 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 68 L C 2.596 179.596 176.870 0.217 0.000 1.094 68 L CA 0.994 55.952 54.840 0.197 0.000 0.763 68 L CB -0.558 41.585 42.059 0.139 0.000 0.908 68 L HN 0.182 nan 8.230 nan 0.000 0.437 69 K N -0.025 120.454 120.400 0.132 0.000 2.007 69 K HA -0.046 4.273 4.320 -0.000 0.000 0.206 69 K C 1.849 178.495 176.600 0.076 0.000 1.047 69 K CA 0.965 57.310 56.287 0.096 0.000 0.937 69 K CB -0.547 31.993 32.500 0.066 0.000 0.718 69 K HN 0.260 nan 8.250 nan 0.000 0.438 70 N N 1.545 120.289 118.700 0.073 0.000 2.289 70 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 70 N C 1.042 176.580 175.510 0.046 0.000 1.016 70 N CA 0.808 53.890 53.050 0.053 0.000 0.872 70 N CB -0.129 38.391 38.487 0.054 0.000 0.973 70 N HN 0.280 nan 8.380 nan 0.000 0.433 71 N N -0.295 118.459 118.700 0.089 0.000 2.280 71 N HA 0.068 4.808 4.740 -0.000 0.000 0.192 71 N C 0.869 176.283 175.510 -0.159 0.000 1.109 71 N CA 0.547 53.631 53.050 0.057 0.000 0.855 71 N CB 1.123 39.745 38.487 0.226 0.000 0.974 71 N HN 0.257 nan 8.380 nan 0.000 0.482 72 G N 0.747 109.489 108.800 -0.096 0.000 2.157 72 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.239 72 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.239 72 G C 0.524 175.295 174.900 -0.215 0.000 0.982 72 G CA -0.177 44.809 45.100 -0.189 0.000 0.650 72 G HN 0.295 nan 8.290 nan 0.000 0.527 73 F N 1.134 121.122 119.950 0.065 0.000 2.416 73 F HA 0.589 5.116 4.527 -0.000 0.000 0.296 73 F C 1.728 177.681 175.800 0.255 0.000 1.099 73 F CA 1.335 59.440 58.000 0.175 0.000 1.427 73 F CB 0.250 39.332 39.000 0.136 0.000 1.079 73 F HN 0.498 nan 8.300 nan 0.000 0.536 74 A N -0.536 122.463 122.820 0.298 0.000 2.515 74 A HA 0.764 5.084 4.320 -0.000 0.000 0.296 74 A C -1.477 176.173 177.584 0.109 0.000 1.094 74 A CA -0.611 51.542 52.037 0.193 0.000 0.718 74 A CB 1.371 20.478 19.000 0.177 0.000 1.307 74 A HN -0.178 nan 8.150 nan 0.000 0.408 75 V N 2.294 122.252 119.914 0.073 0.000 2.588 75 V HA 0.420 4.540 4.120 -0.000 0.000 0.304 75 V C -0.224 175.893 176.094 0.038 0.000 1.042 75 V CA -0.777 61.551 62.300 0.047 0.000 0.877 75 V CB 1.708 33.551 31.823 0.032 0.000 0.996 75 V HN 1.023 nan 8.190 nan 0.000 0.425 76 E N 4.917 125.137 120.200 0.034 0.000 2.383 76 E HA 0.186 4.536 4.350 -0.000 0.000 0.264 76 E C -0.092 176.519 176.600 0.018 0.000 1.050 76 E CA -0.337 56.079 56.400 0.027 0.000 0.896 76 E CB 1.910 31.626 29.700 0.025 0.000 0.982 76 E HN 0.724 nan 8.360 nan 0.000 0.424 77 K N 1.580 121.989 120.400 0.015 0.000 2.424 77 K HA 0.091 4.410 4.320 -0.000 0.000 0.198 77 K C -0.020 176.584 176.600 0.007 0.000 1.190 77 K CA 0.119 56.411 56.287 0.009 0.000 0.935 77 K CB 0.574 33.078 32.500 0.006 0.000 1.087 77 K HN 0.491 nan 8.250 nan 0.000 0.524 78 K N 1.067 121.472 120.400 0.008 0.000 2.571 78 K HA 0.336 4.656 4.320 -0.000 0.000 0.252 78 K C -1.575 175.030 176.600 0.007 0.000 0.956 78 K CA -0.525 55.766 56.287 0.006 0.000 0.822 78 K CB 1.286 33.788 32.500 0.002 0.000 1.286 78 K HN 0.005 nan 8.250 nan 0.000 0.439 82 S N 1.866 117.565 115.700 -0.001 0.000 2.625 82 S HA 0.845 5.315 4.470 -0.000 0.000 0.271 82 S C -1.405 173.194 174.600 -0.001 0.000 1.161 82 S CA -1.151 57.049 58.200 -0.001 0.000 0.820 82 S CB 1.271 64.471 63.200 -0.001 0.000 1.137 82 S HN 0.566 nan 8.310 nan 0.000 0.470 83 I N 2.731 123.301 120.570 -0.001 0.000 2.331 83 I HA 0.536 4.706 4.170 -0.000 0.000 0.292 83 I C 0.296 176.413 176.117 -0.001 0.000 0.998 83 I CA -0.794 60.505 61.300 -0.001 0.000 1.267 83 I CB 0.819 38.819 38.000 -0.000 0.000 1.386 83 I HN 0.773 nan 8.210 nan 0.000 0.476 84 V N 2.690 122.604 119.914 -0.001 0.000 2.919 84 V HA 0.660 4.780 4.120 -0.000 0.000 0.316 84 V C -0.378 175.716 176.094 -0.000 0.000 1.077 84 V CA -0.878 61.422 62.300 -0.000 0.000 0.977 84 V CB 2.418 34.240 31.823 -0.000 0.000 1.039 84 V HN 0.515 nan 8.190 nan 0.000 0.441 85 D N 2.774 123.174 120.400 0.000 0.000 2.256 85 D HA 0.547 5.187 4.640 -0.000 0.000 0.250 85 D C -0.483 175.818 176.300 0.001 0.000 1.093 85 D CA 0.023 54.023 54.000 0.000 0.000 0.882 85 D CB 1.572 42.372 40.800 0.000 0.000 1.185 85 D HN 0.457 nan 8.370 nan 0.000 0.437 86 I N 2.144 122.715 120.570 0.001 0.000 2.418 86 I HA 0.137 4.307 4.170 -0.000 0.000 0.287 86 I C 0.556 176.674 176.117 0.002 0.000 1.008 86 I CA -0.836 60.465 61.300 0.002 0.000 1.104 86 I CB 1.332 39.333 38.000 0.002 0.000 1.264 86 I HN -0.006 nan 8.210 nan 0.000 0.438 87 K N 4.001 124.402 120.400 0.002 0.000 2.484 87 K HA 0.022 4.342 4.320 -0.000 0.000 0.280 87 K C -0.351 176.250 176.600 0.002 0.000 1.013 87 K CA 0.417 56.705 56.287 0.002 0.000 1.029 87 K CB 0.523 33.025 32.500 0.002 0.000 0.902 87 K HN 0.496 nan 8.250 nan 0.000 0.481 88 D N 2.983 123.384 120.400 0.002 0.000 2.336 88 D HA 0.109 4.748 4.640 -0.000 0.000 0.248 88 D C 0.023 176.324 176.300 0.002 0.000 1.326 88 D CA -0.384 53.617 54.000 0.002 0.000 0.973 88 D CB 0.699 41.500 40.800 0.002 0.000 1.255 88 D HN 0.271 nan 8.370 nan 0.000 0.558 89 D N 2.263 122.664 120.400 0.002 0.000 2.087 89 D HA -0.167 4.473 4.640 -0.000 0.000 0.192 89 D C 1.928 178.229 176.300 0.001 0.000 0.993 89 D CA 1.650 55.651 54.000 0.002 0.000 0.828 89 D CB -0.125 40.676 40.800 0.002 0.000 0.968 89 D HN 0.544 nan 8.370 nan 0.000 0.448 90 A N 0.843 123.663 122.820 0.001 0.000 1.948 90 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 90 A C 2.201 179.785 177.584 0.001 0.000 1.177 90 A CA 2.252 54.289 52.037 0.001 0.000 0.636 90 A CB -0.618 18.383 19.000 0.001 0.000 0.815 90 A HN 0.161 nan 8.150 nan 0.000 0.449 91 R N -1.310 119.190 120.500 0.001 0.000 2.092 91 R HA 0.046 4.386 4.340 -0.000 0.000 0.231 91 R C 1.531 177.832 176.300 0.001 0.000 1.119 91 R CA 1.691 57.791 56.100 0.001 0.000 0.970 91 R CB -0.403 29.898 30.300 0.001 0.000 0.864 91 R HN 0.895 nan 8.270 nan 0.000 0.440 92 G N -0.233 108.568 108.800 0.001 0.000 2.176 92 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.253 92 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.253 92 G C -0.184 174.717 174.900 0.001 0.000 0.979 92 G CA 0.445 45.545 45.100 0.001 0.000 0.641 92 G HN 0.629 nan 8.290 nan 0.000 0.530 93 R N -1.286 119.214 120.500 0.001 0.000 2.716 93 R HA 0.629 4.968 4.340 -0.000 0.000 0.271 93 R C -3.444 172.857 176.300 0.001 0.000 1.028 93 R CA -1.846 54.255 56.100 0.001 0.000 0.883 93 R CB 0.700 31.000 30.300 0.001 0.000 1.250 93 R HN 0.033 nan 8.270 nan 0.000 0.465 94 P HA 0.039 nan 4.420 nan 0.000 0.269 94 P C -0.142 177.159 177.300 0.001 0.000 1.209 94 P CA -0.526 62.575 63.100 0.001 0.000 0.776 94 P CB 0.663 32.364 31.700 0.001 0.000 0.876 95 V N 0.007 119.922 119.914 0.001 0.000 2.837 95 V HA 0.480 4.600 4.120 -0.000 0.000 0.310 95 V C -0.233 175.861 176.094 0.001 0.000 1.059 95 V CA -0.735 61.565 62.300 0.001 0.000 1.004 95 V CB 0.969 32.793 31.823 0.001 0.000 1.045 95 V HN 0.377 nan 8.190 nan 0.000 0.465 96 Q N 1.901 121.701 119.800 0.000 0.000 2.293 96 Q HA 0.592 4.932 4.340 -0.000 0.000 0.261 96 Q C -0.993 175.007 176.000 0.000 0.000 0.960 96 Q CA -0.772 55.031 55.803 0.000 0.000 0.882 96 Q CB 2.060 30.798 28.738 0.000 0.000 1.275 96 Q HN 0.629 nan 8.270 nan 0.000 0.445 97 K N 0.821 121.221 120.400 -0.000 0.000 2.435 97 K HA 0.613 4.933 4.320 -0.000 0.000 0.251 97 K C -1.053 175.546 176.600 -0.001 0.000 0.954 97 K CA -0.779 55.508 56.287 -0.001 0.000 0.820 97 K CB 2.131 34.630 32.500 -0.001 0.000 1.292 97 K HN 0.693 nan 8.250 nan 0.000 0.436 98 A N 1.844 124.663 122.820 -0.002 0.000 2.388 98 A HA 0.321 4.641 4.320 -0.000 0.000 0.257 98 A C -0.184 177.398 177.584 -0.004 0.000 1.095 98 A CA 0.052 52.088 52.037 -0.002 0.000 0.791 98 A CB 0.215 19.213 19.000 -0.002 0.000 1.029 98 A HN 0.617 nan 8.150 nan 0.000 0.489 99 K N 2.393 122.791 120.400 -0.004 0.000 2.397 99 K HA 0.666 4.985 4.320 -0.000 0.000 0.253 99 K C -1.587 175.010 176.600 -0.005 0.000 0.932 99 K CA -0.489 55.795 56.287 -0.005 0.000 0.795 99 K CB 1.355 33.854 32.500 -0.003 0.000 1.159 99 K HN 0.705 nan 8.250 nan 0.000 0.424 100 I N 2.583 123.149 120.570 -0.007 0.000 2.562 100 I HA 0.333 4.503 4.170 -0.000 0.000 0.301 100 I C -1.141 174.972 176.117 -0.005 0.000 1.003 100 I CA -0.484 60.812 61.300 -0.006 0.000 1.127 100 I CB 1.575 39.570 38.000 -0.008 0.000 1.304 100 I HN 0.711 nan 8.210 nan 0.000 0.446 101 E N 7.735 127.934 120.200 -0.002 0.000 2.265 101 E HA 0.466 4.816 4.350 -0.000 0.000 0.262 101 E C -1.374 175.228 176.600 0.003 0.000 0.889 101 E CA -0.453 55.948 56.400 0.000 0.000 0.789 101 E CB 2.461 32.161 29.700 -0.000 0.000 1.221 101 E HN 0.441 nan 8.360 nan 0.000 0.414 102 I N 2.220 122.794 120.570 0.007 0.000 2.436 102 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 102 I C -0.337 175.790 176.117 0.017 0.000 1.010 102 I CA -0.572 60.735 61.300 0.012 0.000 1.098 102 I CB 2.159 40.167 38.000 0.014 0.000 1.266 102 I HN 0.313 nan 8.210 nan 0.000 0.434 103 T N 7.315 121.878 114.554 0.015 0.000 2.771 103 T HA 0.616 4.966 4.350 -0.000 0.000 0.281 103 T C -0.217 174.495 174.700 0.021 0.000 0.982 103 T CA -0.408 61.702 62.100 0.016 0.000 0.978 103 T CB 0.938 69.809 68.868 0.006 0.000 0.930 103 T HN 0.271 nan 8.240 nan 0.000 0.447 104 L N 3.471 124.711 121.223 0.028 0.000 2.342 104 L HA 0.841 5.181 4.340 -0.000 0.000 0.271 104 L C -0.041 176.841 176.870 0.019 0.000 1.008 104 L CA -1.368 53.492 54.840 0.032 0.000 0.818 104 L CB 1.853 43.942 42.059 0.050 0.000 1.296 104 L HN 0.416 nan 8.230 nan 0.000 0.427 105 V N -1.220 118.701 119.914 0.011 0.000 2.919 105 V HA 0.503 4.623 4.120 -0.000 0.000 0.316 105 V C -0.138 175.935 176.094 -0.034 0.000 1.077 105 V CA -1.208 61.081 62.300 -0.018 0.000 0.977 105 V CB 1.689 33.503 31.823 -0.015 0.000 1.039 105 V HN 0.645 nan 8.190 nan 0.000 0.441 106 K N 2.185 122.513 120.400 -0.120 0.000 2.489 106 K HA 0.201 4.521 4.320 -0.000 0.000 0.278 106 K C 0.732 177.320 176.600 -0.019 0.000 1.000 106 K CA 0.507 56.685 56.287 -0.183 0.000 1.012 106 K CB 0.659 32.940 32.500 -0.366 0.000 0.903 106 K HN 1.113 nan 8.250 nan 0.000 0.485 107 S N 1.375 117.129 115.700 0.089 0.000 2.645 107 S HA 0.024 4.494 4.470 -0.000 0.000 0.266 107 S C 1.150 175.802 174.600 0.086 0.000 1.258 107 S CA -0.250 58.001 58.200 0.086 0.000 0.990 107 S CB 1.217 64.477 63.200 0.100 0.000 0.967 107 S HN 0.709 nan 8.310 nan 0.000 0.556 108 E N 0.222 120.452 120.200 0.050 0.000 2.338 108 E HA -0.055 4.295 4.350 -0.000 0.000 0.197 108 E C 0.999 177.625 176.600 0.044 0.000 1.007 108 E CA 0.619 57.043 56.400 0.040 0.000 0.849 108 E CB -0.063 29.648 29.700 0.018 0.000 0.774 108 E HN 0.397 nan 8.360 nan 0.000 0.506 109 K N -0.015 120.405 120.400 0.032 0.000 2.367 109 K HA 0.100 4.420 4.320 -0.000 0.000 0.194 109 K C 1.186 177.784 176.600 -0.004 0.000 1.027 109 K CA -0.055 56.222 56.287 -0.017 0.000 1.075 109 K CB -0.393 32.052 32.500 -0.092 0.000 0.845 109 K HN 0.211 nan 8.250 nan 0.000 0.529 110 F N 2.806 122.723 119.950 -0.055 0.000 2.065 110 F HA -0.293 4.234 4.527 -0.000 0.000 0.298 110 F C 1.397 177.222 175.800 0.042 0.000 1.112 110 F CA 1.870 59.885 58.000 0.024 0.000 1.212 110 F CB 0.183 39.243 39.000 0.101 0.000 0.975 110 F HN 0.031 nan 8.300 nan 0.000 0.476 111 D N 0.206 120.773 120.400 0.277 0.000 2.097 111 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 111 D C 2.167 178.475 176.300 0.014 0.000 0.989 111 D CA 1.645 55.740 54.000 0.159 0.000 0.827 111 D CB -0.524 40.368 40.800 0.154 0.000 0.966 111 D HN 0.485 nan 8.370 nan 0.000 0.456 112 E N 0.135 120.331 120.200 -0.007 0.000 2.085 112 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 112 E C 0.924 177.469 176.600 -0.092 0.000 0.994 112 E CA 0.359 56.733 56.400 -0.045 0.000 0.801 112 E CB 0.048 29.718 29.700 -0.048 0.000 0.743 112 E HN 0.235 nan 8.360 nan 0.000 0.453 116 A N 0.689 123.487 122.820 -0.038 0.000 2.024 116 A HA 0.248 4.567 4.320 -0.000 0.000 0.220 116 A C 2.272 179.842 177.584 -0.024 0.000 1.164 116 A CA 2.403 54.420 52.037 -0.034 0.000 0.643 116 A CB -0.927 18.044 19.000 -0.048 0.000 0.806 116 A HN 1.717 nan 8.150 nan 0.000 0.451 117 A N 0.152 122.960 122.820 -0.019 0.000 1.940 117 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 117 A C 1.465 179.040 177.584 -0.015 0.000 1.176 117 A CA 1.784 53.815 52.037 -0.010 0.000 0.631 117 A CB -0.511 18.483 19.000 -0.011 0.000 0.814 117 A HN 0.644 nan 8.150 nan 0.000 0.446 118 N N -0.458 118.231 118.700 -0.018 0.000 2.328 118 N HA 0.317 5.057 4.740 -0.000 0.000 0.247 118 N C -0.894 174.608 175.510 -0.012 0.000 1.165 118 N CA -0.012 53.029 53.050 -0.014 0.000 0.873 118 N CB 0.317 38.795 38.487 -0.016 0.000 1.125 118 N HN 0.440 nan 8.380 nan 0.000 0.513 119 E N 0.340 120.532 120.200 -0.013 0.000 2.297 119 E HA -0.245 4.105 4.350 -0.000 0.000 0.228 119 E C -0.225 176.368 176.600 -0.011 0.000 1.213 119 E CA 0.334 56.727 56.400 -0.012 0.000 0.712 119 E CB -0.715 28.980 29.700 -0.009 0.000 1.202 119 E HN 0.458 nan 8.360 nan 0.000 0.376 120 E N 0.028 120.221 120.200 -0.013 0.000 2.583 120 E HA 0.078 4.428 4.350 -0.000 0.000 0.213 120 E C 0.280 176.874 176.600 -0.011 0.000 0.989 120 E CA -0.175 56.219 56.400 -0.011 0.000 0.991 120 E CB 0.461 30.155 29.700 -0.010 0.000 1.040 120 E HN 0.181 nan 8.360 nan 0.000 0.481 121 K N 1.835 122.227 120.400 -0.015 0.000 2.436 121 K HA 0.048 4.368 4.320 -0.000 0.000 0.275 121 K C 0.352 176.945 176.600 -0.011 0.000 0.999 121 K CA 0.596 56.873 56.287 -0.015 0.000 0.980 121 K CB 0.685 33.172 32.500 -0.022 0.000 0.919 121 K HN 0.083 nan 8.250 nan 0.000 0.484 122 E N 0.000 120.195 120.200 -0.009 0.000 2.725 122 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 122 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 122 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 122 E HN 0.000 nan 8.360 nan 0.000 0.440