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 1z5y_1_E DATA FIRST_RESID 49 DATA SEQUENCE RLESLDNPGQ FYQADVLTQG KPVLLNVWAT WCPTSRAEHQ YLNQLSAQGI DATA SEQUENCE RVVGMNYKDD RQKAISWLKE LGNPYALSLF DGDGMLGLDL GVYGAPETFL DATA SEQUENCE IDGNGIIRYR HAGDLNPRVW EEEIKPLWEK YSKEAA 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 49 R HA 0.000 nan 4.340 nan 0.000 0.208 49 R C 0.000 176.486 176.300 0.310 0.000 0.893 49 R CA 0.000 56.288 56.100 0.313 0.000 0.921 49 R CB 0.000 30.393 30.300 0.154 0.000 0.687 50 L N 2.897 124.312 121.223 0.320 0.000 2.407 50 L HA 0.382 4.718 4.340 -0.007 0.000 0.261 50 L C -0.057 176.917 176.870 0.173 0.000 1.108 50 L CA 0.188 55.144 54.840 0.193 0.000 0.995 50 L CB 0.845 43.003 42.059 0.164 0.000 1.349 50 L HN 0.112 nan 8.230 nan 0.000 0.423 51 E N 0.996 121.190 120.200 -0.009 0.000 2.344 51 E HA 0.162 4.508 4.350 -0.007 0.000 0.270 51 E C 0.034 176.610 176.600 -0.040 0.000 1.021 51 E CA -0.186 56.036 56.400 -0.298 0.000 0.887 51 E CB 0.858 30.353 29.700 -0.341 0.000 0.997 51 E HN 0.440 nan 8.360 nan 0.000 0.429 52 S N 3.462 119.174 115.700 0.020 0.000 2.576 52 S HA 0.027 4.493 4.470 -0.007 0.000 0.276 52 S C 0.698 175.323 174.600 0.043 0.000 1.339 52 S CA -0.566 57.728 58.200 0.157 0.000 1.039 52 S CB 0.925 64.284 63.200 0.264 0.000 0.902 52 S HN 0.613 nan 8.310 nan 0.000 0.516 53 L N 3.223 124.499 121.223 0.089 0.000 2.221 53 L HA 0.295 4.631 4.340 -0.007 0.000 0.202 53 L C 1.763 178.645 176.870 0.020 0.000 1.074 53 L CA 1.551 56.435 54.840 0.074 0.000 0.795 53 L CB -0.514 41.672 42.059 0.212 0.000 0.960 53 L HN 0.684 nan 8.230 nan 0.000 0.458 54 D N 0.162 120.605 120.400 0.072 0.000 2.312 54 D HA -0.023 4.613 4.640 -0.007 0.000 0.211 54 D C -0.129 176.181 176.300 0.018 0.000 0.964 54 D CA 0.643 54.677 54.000 0.057 0.000 0.877 54 D CB 0.105 40.956 40.800 0.085 0.000 0.924 54 D HN 0.414 nan 8.370 nan 0.000 0.515 55 N N 0.201 118.903 118.700 0.003 0.000 2.690 55 N HA 0.132 4.868 4.740 -0.007 0.000 0.255 55 N C -2.103 173.362 175.510 -0.075 0.000 1.195 55 N CA -1.101 51.935 53.050 -0.023 0.000 0.790 55 N CB 2.281 40.770 38.487 0.002 0.000 1.216 55 N HN -0.183 nan 8.380 nan 0.000 0.528 56 P HA -0.234 nan 4.420 nan 0.000 0.216 56 P C 1.246 178.453 177.300 -0.155 0.000 1.062 56 P CA 1.965 64.962 63.100 -0.171 0.000 0.995 56 P CB 0.105 31.724 31.700 -0.135 0.000 0.762 57 G N -1.068 107.691 108.800 -0.068 0.000 3.332 57 G HA2 -0.045 3.911 3.960 -0.007 0.000 0.242 57 G HA3 -0.045 3.911 3.960 -0.007 0.000 0.242 57 G C 0.212 175.133 174.900 0.036 0.000 1.276 57 G CA -0.070 45.041 45.100 0.017 0.000 0.988 57 G HN 0.307 nan 8.290 nan 0.000 0.517 58 Q N 0.229 119.951 119.800 -0.129 0.000 2.271 58 Q HA 0.537 4.873 4.340 -0.007 0.000 0.258 58 Q C -1.314 174.533 176.000 -0.255 0.000 0.936 58 Q CA -0.656 55.088 55.803 -0.100 0.000 0.909 58 Q CB 0.929 29.586 28.738 -0.134 0.000 1.253 58 Q HN 0.110 nan 8.270 nan 0.000 0.440 59 F N 2.286 122.192 119.950 -0.073 0.000 2.522 59 F HA 0.463 4.985 4.527 -0.007 0.000 0.324 59 F C -0.794 174.958 175.800 -0.080 0.000 1.077 59 F CA -0.623 57.400 58.000 0.039 0.000 0.944 59 F CB 1.106 40.138 39.000 0.053 0.000 1.175 59 F HN 0.451 nan 8.300 nan 0.000 0.468 60 Y N 0.361 120.775 120.300 0.189 0.000 2.496 60 Y HA 0.438 4.984 4.550 -0.007 0.000 0.331 60 Y C -0.010 175.963 175.900 0.122 0.000 1.140 60 Y CA -1.261 56.913 58.100 0.124 0.000 1.166 60 Y CB 0.909 39.417 38.460 0.080 0.000 1.249 60 Y HN 0.354 nan 8.280 nan 0.000 0.479 61 Q N 0.812 120.754 119.800 0.236 0.000 2.293 61 Q HA 0.289 4.625 4.340 -0.007 0.000 0.251 61 Q C 1.024 177.114 176.000 0.150 0.000 0.930 61 Q CA 0.252 56.148 55.803 0.155 0.000 0.893 61 Q CB 1.555 30.356 28.738 0.106 0.000 1.215 61 Q HN 0.974 nan 8.270 nan 0.000 0.425 62 A N 3.702 126.591 122.820 0.115 0.000 1.940 62 A HA -0.281 4.035 4.320 -0.007 0.000 0.221 62 A C 1.456 179.089 177.584 0.082 0.000 1.190 62 A CA 2.119 54.211 52.037 0.092 0.000 0.647 62 A CB -0.286 18.757 19.000 0.071 0.000 0.821 62 A HN 0.793 nan 8.150 nan 0.000 0.457 63 D N -0.360 120.087 120.400 0.078 0.000 2.158 63 D HA -0.141 4.495 4.640 -0.007 0.000 0.197 63 D C 1.980 178.327 176.300 0.077 0.000 0.995 63 D CA 1.766 55.808 54.000 0.069 0.000 0.846 63 D CB -0.295 40.543 40.800 0.064 0.000 0.941 63 D HN 0.301 nan 8.370 nan 0.000 0.456 64 V N 1.850 121.826 119.914 0.103 0.000 2.568 64 V HA -0.208 3.908 4.120 -0.007 0.000 0.253 64 V C 2.472 178.609 176.094 0.072 0.000 1.072 64 V CA 0.747 63.115 62.300 0.113 0.000 1.084 64 V CB -0.380 31.563 31.823 0.199 0.000 0.676 64 V HN 0.256 nan 8.190 nan 0.000 0.469 65 L N 1.216 122.474 121.223 0.059 0.000 1.989 65 L HA -0.177 4.159 4.340 -0.007 0.000 0.211 65 L C 2.470 179.369 176.870 0.048 0.000 1.071 65 L CA 3.179 58.040 54.840 0.034 0.000 0.749 65 L CB -1.152 40.928 42.059 0.035 0.000 0.890 65 L HN 0.670 nan 8.230 nan 0.000 0.431 66 T N -4.660 109.926 114.554 0.053 0.000 3.018 66 T HA 0.053 4.399 4.350 -0.007 0.000 0.246 66 T C 0.816 175.547 174.700 0.051 0.000 1.026 66 T CA 0.091 62.224 62.100 0.055 0.000 1.081 66 T CB 0.083 68.978 68.868 0.045 0.000 0.970 66 T HN 0.402 nan 8.240 nan 0.000 0.475 67 Q N 1.062 120.893 119.800 0.051 0.000 2.460 67 Q HA -0.127 4.209 4.340 -0.007 0.000 0.311 67 Q C 0.736 176.757 176.000 0.037 0.000 1.396 67 Q CA 0.334 56.166 55.803 0.048 0.000 0.838 67 Q CB -2.353 26.418 28.738 0.054 0.000 1.140 67 Q HN 1.076 nan 8.270 nan 0.000 0.415 68 G N 0.329 109.147 108.800 0.031 0.000 2.338 68 G HA2 -0.329 3.627 3.960 -0.007 0.000 0.296 68 G HA3 -0.329 3.627 3.960 -0.007 0.000 0.296 68 G C -0.132 174.773 174.900 0.009 0.000 1.040 68 G CA 1.232 46.345 45.100 0.021 0.000 1.004 68 G HN 0.518 nan 8.290 nan 0.000 0.509 69 K N -0.890 119.512 120.400 0.003 0.000 2.610 69 K HA 0.535 4.851 4.320 -0.007 0.000 0.278 69 K C -2.955 173.610 176.600 -0.057 0.000 0.964 69 K CA -1.692 54.575 56.287 -0.033 0.000 0.859 69 K CB 1.538 34.027 32.500 -0.019 0.000 1.434 69 K HN -0.074 nan 8.250 nan 0.000 0.410 70 P HA 0.051 nan 4.420 nan 0.000 0.268 70 P C -1.383 175.896 177.300 -0.035 0.000 1.208 70 P CA -0.480 62.477 63.100 -0.239 0.000 0.777 70 P CB 0.766 32.053 31.700 -0.689 0.000 0.875 71 V N 2.796 122.836 119.914 0.210 0.000 3.204 71 V HA 0.378 4.494 4.120 -0.007 0.000 0.298 71 V C -1.598 174.762 176.094 0.443 0.000 1.328 71 V CA -0.805 61.737 62.300 0.402 0.000 1.035 71 V CB 2.304 34.254 31.823 0.211 0.000 1.095 71 V HN 0.160 nan 8.190 nan 0.000 0.442 72 L N 4.510 125.959 121.223 0.376 0.000 2.317 72 L HA 0.619 4.955 4.340 -0.007 0.000 0.281 72 L C -0.644 176.334 176.870 0.181 0.000 1.024 72 L CA -0.224 54.786 54.840 0.283 0.000 0.810 72 L CB 1.576 43.739 42.059 0.173 0.000 1.240 72 L HN 0.529 nan 8.230 nan 0.000 0.427 73 L N 5.347 126.669 121.223 0.164 0.000 2.325 73 L HA 0.464 4.800 4.340 -0.007 0.000 0.281 73 L C -0.865 176.014 176.870 0.015 0.000 1.004 73 L CA -0.101 54.759 54.840 0.034 0.000 0.823 73 L CB 1.279 43.307 42.059 -0.051 0.000 1.236 73 L HN 0.723 nan 8.230 nan 0.000 0.415 74 N N 4.603 123.298 118.700 -0.007 0.000 2.392 74 N HA 0.350 5.086 4.740 -0.007 0.000 0.283 74 N C -1.422 174.088 175.510 0.001 0.000 1.003 74 N CA -0.410 52.671 53.050 0.051 0.000 0.892 74 N CB 2.244 40.840 38.487 0.181 0.000 1.193 74 N HN 0.380 nan 8.380 nan 0.000 0.487 75 V N 5.309 125.193 119.914 -0.050 0.000 2.407 75 V HA 0.531 4.647 4.120 -0.007 0.000 0.278 75 V C -0.130 175.955 176.094 -0.014 0.000 1.037 75 V CA -0.470 61.737 62.300 -0.155 0.000 0.900 75 V CB 0.663 32.266 31.823 -0.366 0.000 0.983 75 V HN 0.620 nan 8.190 nan 0.000 0.459 76 W N 3.403 124.545 121.300 -0.263 0.000 3.075 76 W HA 0.912 5.569 4.660 -0.005 0.000 0.334 76 W C -1.113 175.113 176.519 -0.488 0.000 1.243 76 W CA -1.414 55.742 57.345 -0.315 0.000 1.170 76 W CB 1.732 31.076 29.460 -0.193 0.000 1.452 76 W HN 0.737 nan 8.180 nan 0.000 0.572 77 A N 1.064 123.479 122.820 -0.675 0.000 2.547 77 A HA 0.524 4.840 4.320 -0.007 0.000 0.297 77 A C 0.559 177.554 177.584 -0.981 0.000 1.056 77 A CA 0.093 51.445 52.037 -1.141 0.000 0.688 77 A CB 1.165 19.064 19.000 -1.837 0.000 1.282 77 A HN 0.884 nan 8.150 nan 0.000 0.400 78 T N -1.161 112.884 114.554 -0.849 0.000 2.881 78 T HA -0.136 4.210 4.350 -0.007 0.000 0.270 78 T C 1.275 175.859 174.700 -0.193 0.000 1.068 78 T CA 1.841 63.595 62.100 -0.576 0.000 1.131 78 T CB -0.453 68.259 68.868 -0.260 0.000 0.871 78 T HN 0.991 nan 8.240 nan 0.000 0.479 79 W N 0.467 121.688 121.300 -0.133 0.000 3.180 79 W HA 0.449 5.108 4.660 -0.001 0.000 0.254 79 W C 0.371 176.879 176.519 -0.019 0.000 1.318 79 W CA -1.136 56.176 57.345 -0.055 0.000 1.608 79 W CB -1.095 28.321 29.460 -0.073 0.000 1.124 79 W HN 0.255 nan 8.180 nan 0.000 0.694 80 C N 5.954 125.132 119.300 -0.203 0.000 2.225 80 C HA 0.307 4.763 4.460 -0.007 0.000 0.323 80 C C 0.018 175.016 174.990 0.012 0.000 1.164 80 C CA -2.188 56.762 59.018 -0.114 0.000 1.565 80 C CB 0.207 27.709 27.740 -0.396 0.000 2.124 80 C HN -0.037 nan 8.230 nan 0.000 0.461 81 P HA -0.107 nan 4.420 nan 0.000 0.219 81 P C 1.366 178.739 177.300 0.121 0.000 1.146 81 P CA 1.699 64.873 63.100 0.124 0.000 0.808 81 P CB -0.038 31.727 31.700 0.109 0.000 0.779 82 T N -0.639 113.967 114.554 0.087 0.000 2.915 82 T HA -0.051 4.295 4.350 -0.007 0.000 0.269 82 T C 2.038 176.814 174.700 0.127 0.000 1.071 82 T CA 1.362 63.516 62.100 0.089 0.000 1.132 82 T CB -0.559 68.343 68.868 0.057 0.000 0.878 82 T HN 0.170 nan 8.240 nan 0.000 0.479 83 S N 0.895 116.673 115.700 0.130 0.000 2.383 83 S HA -0.035 4.431 4.470 -0.007 0.000 0.227 83 S C 2.062 176.916 174.600 0.423 0.000 1.026 83 S CA 0.680 59.017 58.200 0.228 0.000 0.981 83 S CB -0.158 63.112 63.200 0.116 0.000 0.818 83 S HN 0.434 nan 8.310 nan 0.000 0.472 84 R N 1.281 122.039 120.500 0.429 0.000 2.092 84 R HA -0.012 4.324 4.340 -0.007 0.000 0.231 84 R C 2.325 178.736 176.300 0.185 0.000 1.119 84 R CA 1.204 57.522 56.100 0.363 0.000 0.970 84 R CB -0.431 30.040 30.300 0.285 0.000 0.864 84 R HN 0.377 nan 8.270 nan 0.000 0.440 85 A N 1.482 124.399 122.820 0.162 0.000 1.972 85 A HA -0.199 4.117 4.320 -0.007 0.000 0.219 85 A C 1.731 179.388 177.584 0.121 0.000 1.169 85 A CA 1.757 53.861 52.037 0.112 0.000 0.635 85 A CB -0.327 18.729 19.000 0.092 0.000 0.810 85 A HN 0.716 nan 8.150 nan 0.000 0.446 86 E N -2.250 118.051 120.200 0.168 0.000 2.472 86 E HA 0.011 4.357 4.350 -0.007 0.000 0.196 86 E C 1.470 178.179 176.600 0.181 0.000 1.033 86 E CA 0.405 56.909 56.400 0.175 0.000 0.886 86 E CB -0.420 29.393 29.700 0.189 0.000 0.944 86 E HN 0.672 nan 8.360 nan 0.000 0.492 87 H N 1.194 120.304 119.070 0.068 0.000 2.352 87 H HA -0.141 4.411 4.556 -0.007 0.000 0.299 87 H C 2.092 177.356 175.328 -0.107 0.000 1.097 87 H CA 2.285 58.315 56.048 -0.030 0.000 1.311 87 H CB 0.196 29.879 29.762 -0.131 0.000 1.377 87 H HN 0.142 nan 8.280 nan 0.000 0.504 88 Q N -0.608 119.175 119.800 -0.029 0.000 2.084 88 Q HA -0.183 4.153 4.340 -0.007 0.000 0.202 88 Q C 1.985 177.917 176.000 -0.114 0.000 0.978 88 Q CA 1.834 57.575 55.803 -0.103 0.000 0.844 88 Q CB -0.804 27.910 28.738 -0.039 0.000 0.898 88 Q HN 0.651 nan 8.270 nan 0.000 0.426 89 Y N -0.107 120.109 120.300 -0.140 0.000 2.224 89 Y HA -0.195 4.351 4.550 -0.007 0.000 0.289 89 Y C 1.776 177.542 175.900 -0.224 0.000 1.146 89 Y CA 1.451 59.460 58.100 -0.152 0.000 1.182 89 Y CB -0.422 37.979 38.460 -0.098 0.000 0.983 89 Y HN 0.287 nan 8.280 nan 0.000 0.524 90 L N 0.882 121.910 121.223 -0.325 0.000 2.046 90 L HA -0.216 4.120 4.340 -0.007 0.000 0.208 90 L C 1.955 178.497 176.870 -0.546 0.000 1.077 90 L CA 1.841 56.410 54.840 -0.452 0.000 0.747 90 L CB -1.151 40.699 42.059 -0.348 0.000 0.896 90 L HN 0.188 nan 8.230 nan 0.000 0.432 91 N N -0.307 118.068 118.700 -0.542 0.000 2.069 91 N HA -0.268 4.468 4.740 -0.007 0.000 0.191 91 N C 1.781 177.051 175.510 -0.400 0.000 1.031 91 N CA 1.711 54.475 53.050 -0.477 0.000 0.852 91 N CB -0.356 37.892 38.487 -0.397 0.000 1.018 91 N HN 0.603 nan 8.380 nan 0.000 0.423 92 Q N 0.356 119.921 119.800 -0.390 0.000 2.030 92 Q HA -0.142 4.194 4.340 -0.007 0.000 0.204 92 Q C 2.087 177.812 176.000 -0.459 0.000 0.986 92 Q CA 1.314 56.899 55.803 -0.363 0.000 0.843 92 Q CB -0.310 28.241 28.738 -0.313 0.000 0.904 92 Q HN 0.213 nan 8.270 nan 0.000 0.420 93 L N 0.559 121.368 121.223 -0.691 0.000 2.081 93 L HA -0.171 4.164 4.340 -0.007 0.000 0.212 93 L C 2.389 178.921 176.870 -0.564 0.000 1.080 93 L CA 2.249 56.625 54.840 -0.773 0.000 0.754 93 L CB -0.690 40.731 42.059 -1.063 0.000 0.893 93 L HN 0.280 nan 8.230 nan 0.000 0.433 94 S N -1.643 113.777 115.700 -0.466 0.000 2.489 94 S HA 0.042 4.507 4.470 -0.007 0.000 0.228 94 S C 1.971 176.414 174.600 -0.262 0.000 0.995 94 S CA 0.707 58.705 58.200 -0.338 0.000 0.934 94 S CB -0.155 62.852 63.200 -0.321 0.000 0.771 94 S HN 0.569 nan 8.310 nan 0.000 0.522 95 A N 0.609 123.264 122.820 -0.274 0.000 2.021 95 A HA 0.082 4.398 4.320 -0.007 0.000 0.216 95 A C 1.950 179.431 177.584 -0.171 0.000 1.163 95 A CA 0.880 52.796 52.037 -0.200 0.000 0.676 95 A CB -0.519 18.364 19.000 -0.195 0.000 0.818 95 A HN 0.633 nan 8.150 nan 0.000 0.453 96 Q N -0.726 118.944 119.800 -0.216 0.000 2.482 96 Q HA 0.161 4.497 4.340 -0.007 0.000 0.209 96 Q C 1.024 176.949 176.000 -0.125 0.000 0.961 96 Q CA 0.753 56.453 55.803 -0.171 0.000 0.945 96 Q CB -0.218 28.383 28.738 -0.227 0.000 1.012 96 Q HN 0.837 nan 8.270 nan 0.000 0.515 97 G N 0.647 109.370 108.800 -0.129 0.000 2.176 97 G HA2 -0.184 3.772 3.960 -0.007 0.000 0.232 97 G HA3 -0.184 3.772 3.960 -0.007 0.000 0.232 97 G C 0.020 174.895 174.900 -0.041 0.000 0.986 97 G CA -0.027 45.038 45.100 -0.058 0.000 0.643 97 G HN 0.311 nan 8.290 nan 0.000 0.522 98 I N 1.333 121.793 120.570 -0.182 0.000 2.471 98 I HA 0.254 4.419 4.170 -0.007 0.000 0.286 98 I C 1.137 177.187 176.117 -0.113 0.000 1.079 98 I CA -0.521 60.628 61.300 -0.251 0.000 1.398 98 I CB 0.970 38.547 38.000 -0.706 0.000 1.403 98 I HN 0.253 nan 8.210 nan 0.000 0.530 99 R N 6.313 126.879 120.500 0.110 0.000 2.316 99 R HA 0.447 4.783 4.340 -0.007 0.000 0.314 99 R C -0.903 175.467 176.300 0.116 0.000 1.069 99 R CA -0.297 55.880 56.100 0.129 0.000 0.959 99 R CB 0.597 31.022 30.300 0.209 0.000 0.987 99 R HN 0.537 nan 8.270 nan 0.000 0.446 100 V N 2.247 122.205 119.914 0.073 0.000 2.588 100 V HA 0.551 4.667 4.120 -0.007 0.000 0.304 100 V C -0.449 175.745 176.094 0.168 0.000 1.042 100 V CA -0.969 61.399 62.300 0.113 0.000 0.877 100 V CB 1.834 33.708 31.823 0.085 0.000 0.996 100 V HN 0.420 nan 8.190 nan 0.000 0.425 101 V N 3.745 123.719 119.914 0.099 0.000 2.617 101 V HA 0.814 4.930 4.120 -0.007 0.000 0.298 101 V C 1.059 177.038 176.094 -0.192 0.000 1.048 101 V CA 0.443 62.743 62.300 0.000 0.000 0.964 101 V CB 1.724 33.527 31.823 -0.034 0.000 1.004 101 V HN 1.232 nan 8.190 nan 0.000 0.466 102 G N 3.385 111.904 108.800 -0.468 0.000 2.379 102 G HA2 0.621 4.577 3.960 -0.007 0.000 0.327 102 G HA3 0.621 4.577 3.960 -0.007 0.000 0.327 102 G C -0.780 173.940 174.900 -0.301 0.000 1.145 102 G CA -0.546 43.966 45.100 -0.981 0.000 0.905 102 G HN 0.614 nan 8.290 nan 0.000 0.466 103 M N 3.789 123.297 119.600 -0.154 0.000 1.999 103 M HA 0.245 4.721 4.480 -0.007 0.000 0.299 103 M C -0.479 175.590 176.300 -0.385 0.000 0.900 103 M CA -0.664 54.524 55.300 -0.187 0.000 0.904 103 M CB 0.762 33.232 32.600 -0.217 0.000 1.477 103 M HN 0.608 nan 8.290 nan 0.000 0.403 104 N N 3.343 121.732 118.700 -0.518 0.000 2.452 104 N HA -0.031 4.705 4.740 -0.007 0.000 0.266 104 N C -1.828 173.274 175.510 -0.681 0.000 1.209 104 N CA 0.235 52.632 53.050 -1.089 0.000 0.929 104 N CB 0.597 38.607 38.487 -0.794 0.000 1.063 104 N HN 0.596 nan 8.380 nan 0.000 0.472 105 Y N 4.420 124.238 120.300 -0.804 0.000 2.367 105 Y HA 0.153 4.699 4.550 -0.007 0.000 0.342 105 Y C 0.232 175.980 175.900 -0.253 0.000 0.979 105 Y CA -0.573 57.242 58.100 -0.475 0.000 1.161 105 Y CB 0.483 38.711 38.460 -0.386 0.000 1.155 105 Y HN 0.576 nan 8.280 nan 0.000 0.503 106 K N 3.587 123.645 120.400 -0.571 0.000 3.602 106 K HA -0.297 4.019 4.320 -0.007 0.000 0.274 106 K C -0.724 175.815 176.600 -0.102 0.000 0.864 106 K CA 1.199 57.224 56.287 -0.436 0.000 0.682 106 K CB -0.762 31.381 32.500 -0.595 0.000 1.576 106 K HN 0.649 nan 8.250 nan 0.000 0.447 107 D N 0.182 120.484 120.400 -0.164 0.000 2.654 107 D HA 0.246 4.882 4.640 -0.007 0.000 0.255 107 D C -1.080 175.245 176.300 0.042 0.000 1.101 107 D CA -0.751 53.246 54.000 -0.004 0.000 1.116 107 D CB 1.381 42.029 40.800 -0.254 0.000 1.348 107 D HN 0.135 nan 8.370 nan 0.000 0.609 108 D N -0.146 120.305 120.400 0.085 0.000 2.280 108 D HA 0.196 4.832 4.640 -0.007 0.000 0.236 108 D C 1.031 177.424 176.300 0.154 0.000 1.082 108 D CA -0.313 53.763 54.000 0.125 0.000 0.834 108 D CB 1.013 41.862 40.800 0.082 0.000 1.100 108 D HN 0.233 nan 8.370 nan 0.000 0.486 109 R N 2.965 123.575 120.500 0.182 0.000 2.103 109 R HA -0.237 4.099 4.340 -0.007 0.000 0.242 109 R C 1.826 178.162 176.300 0.060 0.000 1.142 109 R CA 1.888 58.026 56.100 0.062 0.000 0.960 109 R CB -0.028 30.102 30.300 -0.282 0.000 0.858 109 R HN 0.718 nan 8.270 nan 0.000 0.439 110 Q N 0.563 120.389 119.800 0.043 0.000 2.061 110 Q HA -0.205 4.131 4.340 -0.007 0.000 0.204 110 Q C 1.707 177.770 176.000 0.104 0.000 0.984 110 Q CA 1.954 57.792 55.803 0.058 0.000 0.846 110 Q CB 0.060 28.823 28.738 0.041 0.000 0.902 110 Q HN 0.304 nan 8.270 nan 0.000 0.421 111 K N -0.152 120.316 120.400 0.114 0.000 2.097 111 K HA -0.062 4.254 4.320 -0.007 0.000 0.205 111 K C 2.140 178.875 176.600 0.226 0.000 1.050 111 K CA 0.871 57.250 56.287 0.153 0.000 0.938 111 K CB -0.129 32.446 32.500 0.125 0.000 0.718 111 K HN 0.291 nan 8.250 nan 0.000 0.442 112 A N 1.754 124.691 122.820 0.194 0.000 1.877 112 A HA -0.160 4.156 4.320 -0.007 0.000 0.216 112 A C 2.133 180.005 177.584 0.481 0.000 1.186 112 A CA 1.324 53.560 52.037 0.332 0.000 0.620 112 A CB -0.608 18.489 19.000 0.162 0.000 0.822 112 A HN 0.157 nan 8.150 nan 0.000 0.443 113 I N -0.672 120.078 120.570 0.301 0.000 2.179 113 I HA -0.228 3.938 4.170 -0.007 0.000 0.242 113 I C 2.858 179.110 176.117 0.226 0.000 1.088 113 I CA 1.557 63.004 61.300 0.245 0.000 1.357 113 I CB -0.306 37.779 38.000 0.142 0.000 1.051 113 I HN 0.435 nan 8.210 nan 0.000 0.409 114 S N 0.016 115.841 115.700 0.208 0.000 2.370 114 S HA -0.270 4.196 4.470 -0.007 0.000 0.226 114 S C 1.846 176.571 174.600 0.209 0.000 1.033 114 S CA 1.392 59.695 58.200 0.171 0.000 1.011 114 S CB -0.511 62.780 63.200 0.151 0.000 0.852 114 S HN 0.528 nan 8.310 nan 0.000 0.457 115 W N 1.799 123.146 121.300 0.078 0.000 2.333 115 W HA -0.080 4.576 4.660 -0.006 0.000 0.316 115 W C 1.970 178.441 176.519 -0.081 0.000 1.215 115 W CA 1.751 59.112 57.345 0.027 0.000 1.278 115 W CB -0.565 28.983 29.460 0.146 0.000 1.154 115 W HN 0.290 nan 8.180 nan 0.000 0.486 116 L N 0.650 122.028 121.223 0.259 0.000 2.191 116 L HA -0.220 4.116 4.340 -0.007 0.000 0.212 116 L C 2.660 179.515 176.870 -0.024 0.000 1.103 116 L CA 1.177 56.042 54.840 0.042 0.000 0.769 116 L CB -1.015 41.118 42.059 0.123 0.000 0.908 116 L HN -0.045 nan 8.230 nan 0.000 0.438 117 K N 1.566 121.978 120.400 0.020 0.000 2.002 117 K HA -0.210 4.106 4.320 -0.007 0.000 0.209 117 K C 1.864 178.426 176.600 -0.064 0.000 1.048 117 K CA 2.228 58.510 56.287 -0.008 0.000 0.930 117 K CB -0.068 32.446 32.500 0.024 0.000 0.714 117 K HN 0.607 nan 8.250 nan 0.000 0.438 118 E N -0.087 120.054 120.200 -0.098 0.000 2.285 118 E HA -0.083 4.263 4.350 -0.007 0.000 0.194 118 E C 1.912 178.380 176.600 -0.220 0.000 0.997 118 E CA 0.642 56.958 56.400 -0.141 0.000 0.845 118 E CB -0.075 29.543 29.700 -0.136 0.000 0.782 118 E HN 0.268 nan 8.360 nan 0.000 0.491 119 L N 0.129 121.155 121.223 -0.328 0.000 2.638 119 L HA 0.362 4.698 4.340 -0.007 0.000 0.232 119 L C 0.727 177.499 176.870 -0.164 0.000 1.099 119 L CA 0.204 54.822 54.840 -0.370 0.000 0.883 119 L CB 0.677 42.211 42.059 -0.875 0.000 1.136 119 L HN 0.321 nan 8.230 nan 0.000 0.492 120 G N 1.227 109.949 108.800 -0.130 0.000 2.650 120 G HA2 -0.203 3.752 3.960 -0.007 0.000 0.686 120 G HA3 -0.203 3.752 3.960 -0.007 0.000 0.686 120 G C -1.058 173.791 174.900 -0.084 0.000 1.205 120 G CA -0.790 44.249 45.100 -0.103 0.000 0.781 120 G HN 0.093 nan 8.290 nan 0.000 0.648 121 N N 1.854 120.460 118.700 -0.156 0.000 2.706 121 N HA 0.457 5.193 4.740 -0.007 0.000 0.240 121 N C -1.000 174.289 175.510 -0.368 0.000 1.039 121 N CA -1.827 51.090 53.050 -0.222 0.000 0.888 121 N CB 1.594 40.041 38.487 -0.067 0.000 1.128 121 N HN 0.351 nan 8.380 nan 0.000 0.512 122 P HA 0.062 nan 4.420 nan 0.000 0.249 122 P C -0.672 176.330 177.300 -0.497 0.000 1.241 122 P CA 0.157 62.888 63.100 -0.615 0.000 0.781 122 P CB -0.121 31.129 31.700 -0.750 0.000 1.088 123 Y N 0.047 120.286 120.300 -0.101 0.000 2.308 123 Y HA 0.490 5.036 4.550 -0.007 0.000 0.329 123 Y C 1.759 177.634 175.900 -0.041 0.000 1.111 123 Y CA -1.033 57.029 58.100 -0.062 0.000 1.179 123 Y CB 0.642 39.085 38.460 -0.027 0.000 1.201 123 Y HN -0.148 nan 8.280 nan 0.000 0.483 124 A N 2.380 125.274 122.820 0.124 0.000 2.081 124 A HA 0.248 4.564 4.320 -0.007 0.000 0.214 124 A C -0.046 177.568 177.584 0.051 0.000 1.158 124 A CA 0.571 52.647 52.037 0.066 0.000 0.724 124 A CB 0.112 19.145 19.000 0.054 0.000 0.826 124 A HN 0.544 nan 8.150 nan 0.000 0.463 125 L N -0.631 120.618 121.223 0.043 0.000 2.476 125 L HA 0.510 4.846 4.340 -0.007 0.000 0.269 125 L C -0.564 176.279 176.870 -0.045 0.000 0.965 125 L CA -0.078 54.711 54.840 -0.085 0.000 0.845 125 L CB 2.069 44.027 42.059 -0.168 0.000 1.259 125 L HN -0.044 nan 8.230 nan 0.000 0.403 126 S N 5.792 121.473 115.700 -0.031 0.000 2.448 126 S HA 0.758 5.223 4.470 -0.007 0.000 0.320 126 S C -0.671 173.929 174.600 -0.001 0.000 1.071 126 S CA -0.539 57.691 58.200 0.050 0.000 1.113 126 S CB 0.128 63.449 63.200 0.201 0.000 0.972 126 S HN 0.566 nan 8.310 nan 0.000 0.465 127 L N 3.990 125.198 121.223 -0.024 0.000 2.332 127 L HA 0.702 5.038 4.340 -0.007 0.000 0.269 127 L C -0.750 176.163 176.870 0.072 0.000 1.016 127 L CA -1.038 53.796 54.840 -0.009 0.000 0.809 127 L CB 1.303 43.313 42.059 -0.081 0.000 1.280 127 L HN 0.650 nan 8.230 nan 0.000 0.447 128 F N 1.019 120.912 119.950 -0.095 0.000 2.507 128 F HA 0.334 4.857 4.527 -0.006 0.000 0.328 128 F C -0.669 175.071 175.800 -0.099 0.000 1.136 128 F CA -0.594 57.340 58.000 -0.110 0.000 0.930 128 F CB 1.355 40.300 39.000 -0.092 0.000 1.166 128 F HN 0.373 nan 8.300 nan 0.000 0.436 129 D N 3.832 123.825 120.400 -0.679 0.000 2.607 129 D HA 0.276 4.912 4.640 -0.007 0.000 0.318 129 D C 1.138 177.018 176.300 -0.700 0.000 1.212 129 D CA 0.151 53.867 54.000 -0.474 0.000 0.861 129 D CB 0.538 41.202 40.800 -0.227 0.000 1.064 129 D HN 0.672 nan 8.370 nan 0.000 0.500 130 G N 1.202 109.363 108.800 -1.064 0.000 2.418 130 G HA2 -0.285 3.671 3.960 -0.007 0.000 0.217 130 G HA3 -0.285 3.671 3.960 -0.007 0.000 0.217 130 G C 1.205 175.911 174.900 -0.324 0.000 1.158 130 G CA 1.178 45.842 45.100 -0.728 0.000 0.771 130 G HN 0.534 nan 8.290 nan 0.000 0.545 131 D N -0.873 119.410 120.400 -0.194 0.000 2.312 131 D HA 0.212 4.848 4.640 -0.007 0.000 0.211 131 D C 1.862 178.076 176.300 -0.143 0.000 0.964 131 D CA 0.974 54.903 54.000 -0.119 0.000 0.877 131 D CB -0.566 40.208 40.800 -0.042 0.000 0.924 131 D HN 0.543 nan 8.370 nan 0.000 0.515 132 G N -0.203 108.490 108.800 -0.178 0.000 2.148 132 G HA2 -0.331 3.625 3.960 -0.007 0.000 0.254 132 G HA3 -0.331 3.625 3.960 -0.007 0.000 0.254 132 G C 1.027 175.925 174.900 -0.003 0.000 0.981 132 G CA 0.669 45.703 45.100 -0.111 0.000 0.670 132 G HN 0.142 nan 8.290 nan 0.000 0.528 133 M N -0.709 118.881 119.600 -0.017 0.000 2.156 133 M HA 0.150 4.626 4.480 -0.007 0.000 0.264 133 M C 2.499 178.814 176.300 0.024 0.000 1.067 133 M CA 1.659 56.967 55.300 0.013 0.000 1.131 133 M CB -1.247 31.362 32.600 0.016 0.000 1.368 133 M HN 0.405 nan 8.290 nan 0.000 0.416 134 L N 0.694 121.924 121.223 0.012 0.000 2.046 134 L HA -0.026 4.310 4.340 -0.007 0.000 0.208 134 L C 2.264 179.133 176.870 -0.001 0.000 1.077 134 L CA 2.153 56.997 54.840 0.006 0.000 0.747 134 L CB -1.302 40.748 42.059 -0.015 0.000 0.896 134 L HN 0.323 nan 8.230 nan 0.000 0.432 135 G N -0.628 108.183 108.800 0.017 0.000 2.443 135 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.219 135 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.219 135 G C 1.673 176.606 174.900 0.056 0.000 1.131 135 G CA 0.834 45.939 45.100 0.007 0.000 0.775 135 G HN 0.456 nan 8.290 nan 0.000 0.547 136 L N 1.176 122.448 121.223 0.080 0.000 2.046 136 L HA -0.064 4.272 4.340 -0.007 0.000 0.208 136 L C 2.363 179.271 176.870 0.064 0.000 1.077 136 L CA 2.086 56.974 54.840 0.079 0.000 0.747 136 L CB -0.209 41.888 42.059 0.063 0.000 0.896 136 L HN 0.380 nan 8.230 nan 0.000 0.432 137 D N -1.030 119.401 120.400 0.051 0.000 2.340 137 D HA -0.107 4.529 4.640 -0.007 0.000 0.220 137 D C 1.683 178.023 176.300 0.067 0.000 1.039 137 D CA 0.318 54.349 54.000 0.051 0.000 0.866 137 D CB 0.199 41.023 40.800 0.041 0.000 0.913 137 D HN 0.317 nan 8.370 nan 0.000 0.523 138 L N 0.028 121.296 121.223 0.075 0.000 2.585 138 L HA 0.334 4.670 4.340 -0.007 0.000 0.226 138 L C 1.699 178.714 176.870 0.241 0.000 1.113 138 L CA 0.609 55.531 54.840 0.137 0.000 0.876 138 L CB -0.047 42.025 42.059 0.022 0.000 1.072 138 L HN 0.288 nan 8.230 nan 0.000 0.468 139 G N -0.164 108.732 108.800 0.159 0.000 2.160 139 G HA2 -0.227 3.729 3.960 -0.007 0.000 0.244 139 G HA3 -0.227 3.729 3.960 -0.007 0.000 0.244 139 G C 0.203 175.256 174.900 0.255 0.000 1.022 139 G CA 0.156 45.356 45.100 0.167 0.000 0.741 139 G HN 0.096 nan 8.290 nan 0.000 0.508 140 V N 0.533 120.560 119.914 0.188 0.000 2.614 140 V HA 0.455 4.571 4.120 -0.007 0.000 0.291 140 V C 0.912 177.109 176.094 0.171 0.000 1.049 140 V CA 0.895 63.257 62.300 0.104 0.000 1.038 140 V CB 0.823 32.511 31.823 -0.225 0.000 0.980 140 V HN 0.701 nan 8.190 nan 0.000 0.481 141 Y N 1.957 122.223 120.300 -0.058 0.000 2.672 141 Y HA 0.753 5.298 4.550 -0.008 0.000 0.252 141 Y C 0.295 176.223 175.900 0.047 0.000 1.132 141 Y CA -0.394 57.721 58.100 0.025 0.000 1.228 141 Y CB 0.278 38.758 38.460 0.033 0.000 1.310 141 Y HN 0.735 nan 8.280 nan 0.000 0.549 142 G N 0.245 108.799 108.800 -0.410 0.000 2.321 142 G HA2 0.614 4.570 3.960 -0.007 0.000 0.296 142 G HA3 0.614 4.570 3.960 -0.007 0.000 0.296 142 G C -1.971 172.676 174.900 -0.422 0.000 1.287 142 G CA -0.346 44.587 45.100 -0.277 0.000 0.846 142 G HN 0.682 nan 8.290 nan 0.000 0.508 143 A N 0.054 122.722 122.820 -0.253 0.000 2.498 143 A HA 0.990 5.305 4.320 -0.007 0.000 0.298 143 A C -2.842 174.641 177.584 -0.168 0.000 1.075 143 A CA -1.302 50.574 52.037 -0.269 0.000 0.714 143 A CB 2.062 20.855 19.000 -0.345 0.000 1.299 143 A HN 0.670 nan 8.150 nan 0.000 0.407 144 P HA 0.606 nan 4.420 nan 0.000 0.281 144 P C -1.029 176.222 177.300 -0.081 0.000 1.264 144 P CA -0.208 62.849 63.100 -0.072 0.000 0.824 144 P CB 1.333 33.057 31.700 0.040 0.000 1.092 145 E N -0.506 119.677 120.200 -0.029 0.000 2.366 145 E HA 0.478 4.824 4.350 -0.007 0.000 0.278 145 E C -1.124 175.596 176.600 0.200 0.000 0.923 145 E CA -0.613 55.831 56.400 0.074 0.000 0.761 145 E CB 2.338 32.096 29.700 0.097 0.000 1.231 145 E HN 0.287 nan 8.360 nan 0.000 0.443 146 T N 1.822 116.604 114.554 0.380 0.000 2.921 146 T HA 0.559 4.905 4.350 -0.007 0.000 0.297 146 T C -1.287 173.806 174.700 0.655 0.000 1.013 146 T CA -0.569 61.785 62.100 0.423 0.000 0.990 146 T CB 0.470 69.558 68.868 0.367 0.000 1.023 146 T HN 0.172 nan 8.240 nan 0.000 0.447 147 F N 2.157 122.188 119.950 0.135 0.000 2.522 147 F HA 0.708 5.230 4.527 -0.008 0.000 0.324 147 F C -0.332 175.587 175.800 0.197 0.000 1.077 147 F CA -1.869 56.211 58.000 0.132 0.000 0.944 147 F CB 1.511 40.550 39.000 0.066 0.000 1.175 147 F HN 0.279 nan 8.300 nan 0.000 0.468 148 L N 4.475 125.928 121.223 0.385 0.000 2.287 148 L HA 0.643 4.979 4.340 -0.007 0.000 0.287 148 L C -1.033 175.950 176.870 0.187 0.000 1.022 148 L CA -0.357 54.680 54.840 0.328 0.000 0.814 148 L CB 0.530 42.781 42.059 0.320 0.000 1.217 148 L HN 0.447 nan 8.230 nan 0.000 0.420 149 I N 4.615 125.282 120.570 0.162 0.000 2.418 149 I HA 0.313 4.479 4.170 -0.007 0.000 0.287 149 I C -0.552 175.556 176.117 -0.016 0.000 1.008 149 I CA -0.940 60.396 61.300 0.061 0.000 1.104 149 I CB 1.751 39.812 38.000 0.102 0.000 1.264 149 I HN 0.650 nan 8.210 nan 0.000 0.438 150 D N 4.485 124.803 120.400 -0.136 0.000 2.384 150 D HA 0.071 4.707 4.640 -0.007 0.000 0.244 150 D C 1.480 177.765 176.300 -0.026 0.000 1.251 150 D CA -0.402 53.523 54.000 -0.123 0.000 0.961 150 D CB 0.652 41.350 40.800 -0.169 0.000 1.116 150 D HN 0.607 nan 8.370 nan 0.000 0.484 151 G N -0.640 108.159 108.800 -0.002 0.000 2.516 151 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.221 151 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.221 151 G C 0.931 175.844 174.900 0.023 0.000 1.107 151 G CA 0.475 45.579 45.100 0.007 0.000 0.747 151 G HN 0.529 nan 8.290 nan 0.000 0.567 152 N N -0.300 118.417 118.700 0.029 0.000 2.270 152 N HA 0.313 5.049 4.740 -0.007 0.000 0.198 152 N C 1.375 176.902 175.510 0.028 0.000 1.117 152 N CA 0.707 53.776 53.050 0.032 0.000 0.845 152 N CB 0.511 39.023 38.487 0.042 0.000 0.980 152 N HN 0.276 nan 8.380 nan 0.000 0.486 153 G N 0.522 109.336 108.800 0.024 0.000 2.147 153 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.244 153 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.244 153 G C -0.160 174.757 174.900 0.027 0.000 1.005 153 G CA -0.186 44.932 45.100 0.030 0.000 0.713 153 G HN 0.290 nan 8.290 nan 0.000 0.515 154 I N 1.433 122.006 120.570 0.005 0.000 2.359 154 I HA 0.325 4.491 4.170 -0.007 0.000 0.294 154 I C 0.609 176.710 176.117 -0.026 0.000 0.987 154 I CA -1.308 59.991 61.300 -0.003 0.000 1.225 154 I CB 1.224 39.219 38.000 -0.008 0.000 1.366 154 I HN -0.126 nan 8.210 nan 0.000 0.466 155 I N 6.774 127.352 120.570 0.013 0.000 2.505 155 I HA 0.074 4.240 4.170 -0.007 0.000 0.287 155 I C 1.194 177.285 176.117 -0.044 0.000 1.104 155 I CA 0.281 61.597 61.300 0.027 0.000 1.387 155 I CB 0.056 38.094 38.000 0.064 0.000 1.404 155 I HN 0.598 nan 8.210 nan 0.000 0.528 156 R N 4.962 125.413 120.500 -0.081 0.000 2.397 156 R HA 0.201 4.537 4.340 -0.007 0.000 0.241 156 R C -0.720 175.634 176.300 0.090 0.000 0.914 156 R CA -0.104 55.926 56.100 -0.116 0.000 1.071 156 R CB 0.215 30.220 30.300 -0.491 0.000 1.116 156 R HN 0.630 nan 8.270 nan 0.000 0.524 157 Y N -0.458 119.788 120.300 -0.091 0.000 2.522 157 Y HA 0.337 4.884 4.550 -0.006 0.000 0.326 157 Y C -1.483 174.301 175.900 -0.193 0.000 1.198 157 Y CA -1.108 56.943 58.100 -0.082 0.000 1.112 157 Y CB 1.206 39.667 38.460 0.002 0.000 1.342 157 Y HN -0.190 nan 8.280 nan 0.000 0.460 158 R N 3.519 123.476 120.500 -0.904 0.000 2.538 158 R HA 0.385 4.721 4.340 -0.007 0.000 0.292 158 R C -2.023 173.814 176.300 -0.772 0.000 1.008 158 R CA -1.129 54.391 56.100 -0.966 0.000 0.896 158 R CB 1.953 31.601 30.300 -1.086 0.000 1.187 158 R HN 0.706 nan 8.270 nan 0.000 0.440 159 H N 1.200 120.015 119.070 -0.425 0.000 2.727 159 H HA 0.544 5.097 4.556 -0.006 0.000 0.330 159 H C -1.345 173.978 175.328 -0.008 0.000 0.986 159 H CA -0.332 55.606 56.048 -0.184 0.000 1.251 159 H CB 1.552 31.349 29.762 0.059 0.000 1.493 159 H HN 0.783 nan 8.280 nan 0.000 0.515 160 A N 3.998 126.512 122.820 -0.510 0.000 2.274 160 A HA 0.735 5.051 4.320 -0.007 0.000 0.309 160 A C 0.453 177.696 177.584 -0.568 0.000 1.226 160 A CA 0.284 52.100 52.037 -0.368 0.000 0.853 160 A CB -0.112 18.793 19.000 -0.159 0.000 1.146 160 A HN 1.385 nan 8.150 nan 0.000 0.518 161 G N 2.022 110.628 108.800 -0.323 0.000 2.381 161 G HA2 0.288 4.244 3.960 -0.007 0.000 0.672 161 G HA3 0.288 4.244 3.960 -0.007 0.000 0.672 161 G C -0.799 174.138 174.900 0.062 0.000 1.324 161 G CA -0.346 44.664 45.100 -0.151 0.000 0.975 161 G HN 1.348 nan 8.290 nan 0.000 0.593 162 D N -0.003 120.484 120.400 0.146 0.000 2.449 162 D HA 0.247 4.883 4.640 -0.007 0.000 0.236 162 D C 0.227 176.697 176.300 0.284 0.000 1.149 162 D CA -0.283 53.831 54.000 0.190 0.000 0.878 162 D CB 1.300 42.178 40.800 0.130 0.000 1.198 162 D HN 0.549 nan 8.370 nan 0.000 0.446 163 L N 2.316 123.687 121.223 0.247 0.000 2.275 163 L HA 0.331 4.667 4.340 -0.007 0.000 0.288 163 L C -0.752 176.204 176.870 0.143 0.000 1.046 163 L CA -0.251 54.733 54.840 0.241 0.000 0.805 163 L CB 0.311 42.544 42.059 0.290 0.000 1.193 163 L HN 0.767 nan 8.230 nan 0.000 0.426 164 N N 4.011 122.680 118.700 -0.051 0.000 2.853 164 N HA 0.606 5.342 4.740 -0.007 0.000 0.258 164 N C -2.689 172.438 175.510 -0.639 0.000 1.444 164 N CA -1.408 51.316 53.050 -0.543 0.000 0.837 164 N CB 0.759 39.069 38.487 -0.295 0.000 1.489 164 N HN 0.090 nan 8.380 nan 0.000 0.529 165 P HA -0.211 nan 4.420 nan 0.000 0.216 165 P C 1.272 178.553 177.300 -0.032 0.000 1.157 165 P CA 1.436 64.356 63.100 -0.299 0.000 0.880 165 P CB 0.177 31.737 31.700 -0.233 0.000 0.791 166 R N 0.141 120.587 120.500 -0.090 0.000 2.080 166 R HA -0.109 4.227 4.340 -0.007 0.000 0.236 166 R C 2.017 178.303 176.300 -0.024 0.000 1.137 166 R CA 1.622 57.698 56.100 -0.040 0.000 0.943 166 R CB -1.486 28.786 30.300 -0.047 0.000 0.846 166 R HN 0.073 nan 8.270 nan 0.000 0.431 167 V N 0.564 120.455 119.914 -0.037 0.000 2.407 167 V HA -0.236 3.880 4.120 -0.007 0.000 0.248 167 V C 2.221 178.322 176.094 0.013 0.000 1.055 167 V CA 1.766 64.023 62.300 -0.070 0.000 1.049 167 V CB -0.691 30.994 31.823 -0.228 0.000 0.662 167 V HN 0.490 nan 8.190 nan 0.000 0.455 168 W N 1.690 122.957 121.300 -0.055 0.000 2.413 168 W HA -0.111 4.544 4.660 -0.007 0.000 0.315 168 W C 1.620 178.120 176.519 -0.032 0.000 1.186 168 W CA 1.310 58.647 57.345 -0.014 0.000 1.326 168 W CB -0.150 29.361 29.460 0.085 0.000 1.153 168 W HN 0.274 nan 8.180 nan 0.000 0.489 169 E N 0.691 120.875 120.200 -0.025 0.000 2.357 169 E HA -0.110 4.236 4.350 -0.007 0.000 0.194 169 E C 0.981 177.495 176.600 -0.144 0.000 1.177 169 E CA 0.468 56.782 56.400 -0.143 0.000 0.998 169 E CB -0.008 29.737 29.700 0.075 0.000 1.106 169 E HN 0.439 nan 8.360 nan 0.000 0.470 170 E N -0.638 119.455 120.200 -0.179 0.000 2.552 170 E HA 0.012 4.358 4.350 -0.007 0.000 0.189 170 E C 0.954 177.451 176.600 -0.172 0.000 0.970 170 E CA 0.189 56.507 56.400 -0.137 0.000 1.571 170 E CB 0.492 30.146 29.700 -0.075 0.000 2.223 170 E HN 0.097 nan 8.360 nan 0.000 1.018 171 E N -0.275 119.784 120.200 -0.236 0.000 2.444 171 E HA 0.246 4.592 4.350 -0.007 0.000 0.209 171 E C 1.632 177.903 176.600 -0.548 0.000 0.806 171 E CA 0.157 56.352 56.400 -0.340 0.000 1.240 171 E CB 0.886 30.440 29.700 -0.243 0.000 1.238 171 E HN 0.161 nan 8.360 nan 0.000 0.591 172 I N 0.888 121.187 120.570 -0.452 0.000 2.947 172 I HA -0.026 4.140 4.170 -0.007 0.000 0.263 172 I C 2.397 178.164 176.117 -0.582 0.000 1.130 172 I CA 0.297 61.344 61.300 -0.422 0.000 1.448 172 I CB -0.005 37.953 38.000 -0.071 0.000 1.222 172 I HN -0.076 nan 8.210 nan 0.000 0.453 173 K N 2.179 121.901 120.400 -1.129 0.000 2.034 173 K HA -0.193 4.123 4.320 -0.007 0.000 0.214 173 K C -0.537 175.848 176.600 -0.359 0.000 1.051 173 K CA 2.269 57.890 56.287 -1.109 0.000 0.931 173 K CB -1.023 30.791 32.500 -1.142 0.000 0.715 173 K HN 0.160 nan 8.250 nan 0.000 0.446 174 P HA -0.191 nan 4.420 nan 0.000 0.216 174 P C 1.451 178.712 177.300 -0.064 0.000 1.153 174 P CA 1.556 64.572 63.100 -0.141 0.000 0.858 174 P CB -0.120 31.492 31.700 -0.147 0.000 0.789 175 L N -2.110 119.077 121.223 -0.061 0.000 2.217 175 L HA -0.057 4.278 4.340 -0.007 0.000 0.211 175 L C 2.867 179.877 176.870 0.234 0.000 1.107 175 L CA 1.113 56.010 54.840 0.095 0.000 0.783 175 L CB -1.008 41.080 42.059 0.049 0.000 0.919 175 L HN 0.118 nan 8.230 nan 0.000 0.442 176 W N 1.906 123.179 121.300 -0.046 0.000 2.381 176 W HA -0.154 4.501 4.660 -0.007 0.000 0.301 176 W C 1.968 178.525 176.519 0.063 0.000 1.205 176 W CA 1.542 58.911 57.345 0.040 0.000 1.285 176 W CB 0.030 29.471 29.460 -0.032 0.000 1.133 176 W HN 0.228 nan 8.180 nan 0.000 0.521 177 E N 0.455 120.738 120.200 0.138 0.000 2.072 177 E HA -0.252 4.094 4.350 -0.007 0.000 0.191 177 E C 2.152 178.711 176.600 -0.068 0.000 0.985 177 E CA 1.399 57.822 56.400 0.039 0.000 0.801 177 E CB -0.401 29.334 29.700 0.059 0.000 0.750 177 E HN 0.191 nan 8.360 nan 0.000 0.452 178 K N 0.587 120.940 120.400 -0.078 0.000 1.991 178 K HA -0.201 4.115 4.320 -0.007 0.000 0.212 178 K C 1.841 178.256 176.600 -0.309 0.000 1.049 178 K CA 1.573 57.737 56.287 -0.205 0.000 0.932 178 K CB -0.191 32.150 32.500 -0.265 0.000 0.717 178 K HN 0.123 nan 8.250 nan 0.000 0.441 179 Y N 0.740 120.959 120.300 -0.135 0.000 2.509 179 Y HA -0.038 4.508 4.550 -0.006 0.000 0.293 179 Y C 2.503 178.258 175.900 -0.241 0.000 1.133 179 Y CA 0.877 58.880 58.100 -0.161 0.000 1.283 179 Y CB 0.204 38.578 38.460 -0.144 0.000 1.001 179 Y HN 0.125 nan 8.280 nan 0.000 0.555 180 S N -0.298 115.265 115.700 -0.229 0.000 2.377 180 S HA -0.141 4.325 4.470 -0.007 0.000 0.223 180 S C 1.985 176.496 174.600 -0.148 0.000 1.030 180 S CA 1.243 59.268 58.200 -0.291 0.000 0.970 180 S CB -0.105 62.853 63.200 -0.403 0.000 0.830 180 S HN 0.250 nan 8.310 nan 0.000 0.473 181 K N 2.137 122.461 120.400 -0.126 0.000 2.031 181 K HA 0.019 4.335 4.320 -0.007 0.000 0.205 181 K C 1.710 178.254 176.600 -0.095 0.000 1.049 181 K CA 1.408 57.640 56.287 -0.091 0.000 0.939 181 K CB -0.359 32.088 32.500 -0.088 0.000 0.717 181 K HN 0.305 nan 8.250 nan 0.000 0.438 182 E N -0.759 119.361 120.200 -0.132 0.000 2.533 182 E HA -0.051 4.295 4.350 -0.007 0.000 0.203 182 E C -0.420 176.143 176.600 -0.062 0.000 1.101 182 E CA 0.475 56.802 56.400 -0.122 0.000 0.894 182 E CB -0.060 29.507 29.700 -0.221 0.000 0.843 182 E HN 0.391 nan 8.360 nan 0.000 0.552 183 A N 0.333 123.119 122.820 -0.057 0.000 2.911 183 A HA 0.605 4.921 4.320 -0.007 0.000 0.304 183 A C 0.475 178.040 177.584 -0.032 0.000 1.144 183 A CA 0.058 52.074 52.037 -0.035 0.000 0.988 183 A CB 0.075 19.048 19.000 -0.045 0.000 1.141 183 A HN 0.295 nan 8.150 nan 0.000 0.552 184 A N 0.000 122.801 122.820 -0.031 0.000 2.254 184 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 184 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 184 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 184 A HN 0.000 nan 8.150 nan 0.000 0.486