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 1gjy_1_D DATA FIRST_RESID 32 DATA SEQUENCE MDPLYGYFAS VAGQDGQIDA DELQRCLTQS GIAGGYKPFN LETCRLMVSM DATA SEQUENCE LDRDMSGTMG FNEFKELWAV LNGWRQHFIS FDSDRSGTVD PQELQKALTT DATA SEQUENCE MGFRLNPQTV NSIAKRYSTS GKITFDDYIA CCVKLRALTD SFRRRDSAQQ DATA SEQUENCE GMVNFSYDDF IQCVMTV 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 32 M HA 0.000 nan 4.480 nan 0.000 0.227 32 M C 0.000 176.303 176.300 0.005 0.000 1.140 32 M CA 0.000 55.252 55.300 -0.080 0.000 0.988 32 M CB 0.000 32.521 32.600 -0.131 0.000 1.302 33 D N 3.869 124.322 120.400 0.088 0.000 2.193 33 D HA 0.384 5.024 4.640 -0.000 0.000 0.244 33 D C -1.757 174.645 176.300 0.169 0.000 1.064 33 D CA -1.394 52.697 54.000 0.151 0.000 0.845 33 D CB 2.476 43.443 40.800 0.279 0.000 1.148 33 D HN 0.231 nan 8.370 nan 0.000 0.464 34 P HA -0.107 nan 4.420 nan 0.000 0.220 34 P C 1.493 178.801 177.300 0.013 0.000 1.144 34 P CA 0.772 63.882 63.100 0.017 0.000 0.800 34 P CB 0.344 32.026 31.700 -0.031 0.000 0.772 35 L N -2.733 118.563 121.223 0.123 0.000 2.554 35 L HA -0.036 4.304 4.340 -0.000 0.000 0.226 35 L C 2.555 179.749 176.870 0.539 0.000 1.137 35 L CA 0.246 55.256 54.840 0.283 0.000 0.863 35 L CB -0.834 41.318 42.059 0.155 0.000 0.985 35 L HN -0.094 nan 8.230 nan 0.000 0.451 36 Y N 1.323 121.843 120.300 0.366 0.000 2.151 36 Y HA -0.256 4.294 4.550 -0.001 0.000 0.284 36 Y C 2.282 178.185 175.900 0.006 0.000 1.166 36 Y CA 1.666 59.797 58.100 0.051 0.000 1.163 36 Y CB -0.560 37.793 38.460 -0.178 0.000 0.974 36 Y HN 0.103 nan 8.280 nan 0.000 0.511 37 G N -0.802 107.879 108.800 -0.198 0.000 2.476 37 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.218 37 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.218 37 G C 1.389 176.115 174.900 -0.290 0.000 1.164 37 G CA 1.365 46.257 45.100 -0.347 0.000 0.768 37 G HN 0.602 nan 8.290 nan 0.000 0.560 38 Y N -0.775 119.544 120.300 0.033 0.000 2.163 38 Y HA 0.015 4.565 4.550 -0.000 0.000 0.288 38 Y C 2.462 178.331 175.900 -0.051 0.000 1.136 38 Y CA 0.987 59.120 58.100 0.055 0.000 1.147 38 Y CB -0.599 37.992 38.460 0.218 0.000 0.987 38 Y HN 0.188 nan 8.280 nan 0.000 0.509 39 F N 0.807 120.714 119.950 -0.072 0.000 2.075 39 F HA -0.245 4.281 4.527 -0.000 0.000 0.297 39 F C 2.437 178.049 175.800 -0.314 0.000 1.113 39 F CA 1.354 59.170 58.000 -0.305 0.000 1.218 39 F CB -0.625 38.291 39.000 -0.141 0.000 0.984 39 F HN -0.004 nan 8.300 nan 0.000 0.472 40 A N -0.924 121.707 122.820 -0.315 0.000 1.948 40 A HA -0.264 4.055 4.320 -0.000 0.000 0.220 40 A C 2.321 179.711 177.584 -0.323 0.000 1.177 40 A CA 2.031 53.799 52.037 -0.448 0.000 0.636 40 A CB -1.483 17.003 19.000 -0.857 0.000 0.815 40 A HN 0.462 nan 8.150 nan 0.000 0.449 41 S N -1.130 114.415 115.700 -0.259 0.000 2.419 41 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 41 S C 1.645 176.142 174.600 -0.171 0.000 1.019 41 S CA 1.960 60.062 58.200 -0.165 0.000 0.982 41 S CB -0.367 62.784 63.200 -0.082 0.000 0.789 41 S HN 1.032 nan 8.310 nan 0.000 0.490 42 V N -2.251 117.507 119.914 -0.260 0.000 3.562 42 V HA 0.630 4.750 4.120 -0.000 0.000 0.270 42 V C 0.772 176.664 176.094 -0.337 0.000 1.418 42 V CA 0.108 62.257 62.300 -0.251 0.000 1.033 42 V CB -0.696 30.993 31.823 -0.224 0.000 0.820 42 V HN 0.385 nan 8.190 nan 0.000 0.441 43 A N 1.557 124.056 122.820 -0.534 0.000 2.520 43 A HA 0.578 4.898 4.320 -0.000 0.000 0.235 43 A C 0.975 178.403 177.584 -0.260 0.000 1.065 43 A CA 0.741 52.450 52.037 -0.547 0.000 0.764 43 A CB -0.396 18.140 19.000 -0.774 0.000 1.002 43 A HN 0.927 nan 8.150 nan 0.000 0.502 44 G N -0.502 108.191 108.800 -0.178 0.000 2.563 44 G HA2 0.357 4.317 3.960 -0.000 0.000 0.283 44 G HA3 0.357 4.317 3.960 -0.000 0.000 0.283 44 G C 0.636 175.502 174.900 -0.056 0.000 1.309 44 G CA -0.280 44.764 45.100 -0.094 0.000 1.022 44 G HN 0.723 nan 8.290 nan 0.000 0.501 45 Q N -0.054 119.727 119.800 -0.032 0.000 2.181 45 Q HA -0.143 4.197 4.340 -0.000 0.000 0.205 45 Q C 1.896 177.900 176.000 0.008 0.000 0.980 45 Q CA 1.723 57.519 55.803 -0.012 0.000 0.862 45 Q CB -0.131 28.602 28.738 -0.008 0.000 0.905 45 Q HN 0.795 nan 8.270 nan 0.000 0.429 46 D N -1.102 119.306 120.400 0.012 0.000 2.363 46 D HA 0.028 4.668 4.640 -0.000 0.000 0.226 46 D C 0.952 177.293 176.300 0.069 0.000 1.020 46 D CA 0.807 54.828 54.000 0.035 0.000 0.892 46 D CB -0.323 40.497 40.800 0.032 0.000 0.900 46 D HN 0.266 nan 8.370 nan 0.000 0.531 47 G N -0.050 108.794 108.800 0.073 0.000 2.160 47 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 47 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 47 G C -0.175 174.887 174.900 0.270 0.000 1.022 47 G CA 0.115 45.317 45.100 0.170 0.000 0.741 47 G HN 0.478 nan 8.290 nan 0.000 0.508 48 Q N -0.734 119.140 119.800 0.123 0.000 2.433 48 Q HA 0.754 5.093 4.340 -0.000 0.000 0.279 48 Q C 0.234 176.212 176.000 -0.037 0.000 1.105 48 Q CA -0.921 54.966 55.803 0.140 0.000 0.815 48 Q CB 2.558 31.362 28.738 0.109 0.000 1.403 48 Q HN 0.707 nan 8.270 nan 0.000 0.435 49 I N -1.785 118.781 120.570 -0.006 0.000 2.689 49 I HA 0.562 4.732 4.170 -0.000 0.000 0.299 49 I C -0.800 175.318 176.117 0.001 0.000 1.059 49 I CA -1.074 60.168 61.300 -0.096 0.000 1.055 49 I CB 1.983 39.864 38.000 -0.198 0.000 1.243 49 I HN 0.529 nan 8.210 nan 0.000 0.425 50 D N 3.972 124.363 120.400 -0.015 0.000 2.549 50 D HA 0.501 5.141 4.640 -0.000 0.000 0.270 50 D C 1.022 177.334 176.300 0.020 0.000 1.181 50 D CA -0.477 53.529 54.000 0.010 0.000 1.070 50 D CB 1.211 42.011 40.800 -0.000 0.000 1.154 50 D HN 0.641 nan 8.370 nan 0.000 0.602 51 A N -0.173 122.663 122.820 0.026 0.000 1.940 51 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 51 A C 1.609 179.212 177.584 0.032 0.000 1.176 51 A CA 1.700 53.758 52.037 0.034 0.000 0.631 51 A CB -0.799 18.217 19.000 0.026 0.000 0.814 51 A HN 0.594 nan 8.150 nan 0.000 0.446 52 D N -0.314 120.097 120.400 0.018 0.000 2.144 52 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 52 D C 1.858 178.164 176.300 0.010 0.000 0.984 52 D CA 1.555 55.564 54.000 0.015 0.000 0.834 52 D CB -0.236 40.567 40.800 0.004 0.000 0.955 52 D HN 0.691 nan 8.370 nan 0.000 0.465 53 E N 0.020 120.213 120.200 -0.011 0.000 2.122 53 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 53 E C 2.043 178.633 176.600 -0.017 0.000 0.977 53 E CA -0.055 56.320 56.400 -0.042 0.000 0.820 53 E CB 0.064 29.700 29.700 -0.106 0.000 0.770 53 E HN 0.056 nan 8.360 nan 0.000 0.462 54 L N 1.689 122.928 121.223 0.026 0.000 2.017 54 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 54 L C 2.490 179.448 176.870 0.146 0.000 1.073 54 L CA 1.956 56.861 54.840 0.109 0.000 0.745 54 L CB -0.531 41.615 42.059 0.145 0.000 0.894 54 L HN 0.078 nan 8.230 nan 0.000 0.432 55 Q N -0.659 119.208 119.800 0.112 0.000 2.077 55 Q HA -0.266 4.073 4.340 -0.000 0.000 0.206 55 Q C 2.356 178.435 176.000 0.131 0.000 0.989 55 Q CA 2.134 58.017 55.803 0.134 0.000 0.853 55 Q CB -0.176 28.623 28.738 0.102 0.000 0.907 55 Q HN 0.498 nan 8.270 nan 0.000 0.418 56 R N -0.213 120.339 120.500 0.088 0.000 2.075 56 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 56 R C 2.771 179.130 176.300 0.099 0.000 1.126 56 R CA 1.482 57.628 56.100 0.076 0.000 0.963 56 R CB -0.490 29.832 30.300 0.037 0.000 0.858 56 R HN 0.619 nan 8.270 nan 0.000 0.435 57 C N -0.658 118.708 119.300 0.110 0.000 2.467 57 C HA 0.151 4.611 4.460 -0.000 0.000 0.279 57 C C 2.446 177.578 174.990 0.236 0.000 1.347 57 C CA -0.166 58.950 59.018 0.164 0.000 1.748 57 C CB -1.078 26.723 27.740 0.102 0.000 1.977 57 C HN 0.332 nan 8.230 nan 0.000 0.501 58 L N 1.409 122.817 121.223 0.308 0.000 2.083 58 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 58 L C 3.020 180.020 176.870 0.216 0.000 1.083 58 L CA 2.041 57.089 54.840 0.346 0.000 0.752 58 L CB -0.868 41.413 42.059 0.371 0.000 0.899 58 L HN 0.416 nan 8.230 nan 0.000 0.433 59 T N -1.006 113.650 114.554 0.169 0.000 2.701 59 T HA -0.173 4.177 4.350 -0.000 0.000 0.263 59 T C 1.841 176.579 174.700 0.063 0.000 1.040 59 T CA 1.078 63.243 62.100 0.108 0.000 1.147 59 T CB -0.118 68.807 68.868 0.096 0.000 0.865 59 T HN 0.337 nan 8.240 nan 0.000 0.426 60 Q N 1.440 121.276 119.800 0.060 0.000 2.170 60 Q HA -0.052 4.288 4.340 -0.000 0.000 0.203 60 Q C 2.589 178.514 176.000 -0.125 0.000 0.976 60 Q CA 1.484 57.320 55.803 0.055 0.000 0.858 60 Q CB -0.944 27.896 28.738 0.170 0.000 0.907 60 Q HN 0.663 nan 8.270 nan 0.000 0.433 61 S N 0.178 115.635 115.700 -0.404 0.000 2.474 61 S HA 0.018 4.488 4.470 -0.000 0.000 0.235 61 S C 1.540 176.090 174.600 -0.084 0.000 0.997 61 S CA 1.016 58.742 58.200 -0.789 0.000 0.949 61 S CB -0.437 62.535 63.200 -0.380 0.000 0.766 61 S HN 0.576 nan 8.310 nan 0.000 0.517 62 G N 0.942 109.754 108.800 0.019 0.000 2.179 62 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.257 62 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.257 62 G C 0.435 175.383 174.900 0.080 0.000 1.010 62 G CA 0.461 45.597 45.100 0.060 0.000 0.736 62 G HN 0.749 nan 8.290 nan 0.000 0.513 63 I N 0.049 120.682 120.570 0.105 0.000 2.493 63 I HA 0.276 4.446 4.170 -0.000 0.000 0.254 63 I C 2.366 178.479 176.117 -0.007 0.000 1.160 63 I CA 1.980 63.263 61.300 -0.028 0.000 1.445 63 I CB 0.041 37.871 38.000 -0.284 0.000 1.086 63 I HN 0.402 nan 8.210 nan 0.000 0.433 64 A N 0.761 123.561 122.820 -0.033 0.000 2.359 64 A HA 0.405 4.725 4.320 -0.000 0.000 0.240 64 A C 1.323 178.767 177.584 -0.233 0.000 1.306 64 A CA 0.193 52.149 52.037 -0.135 0.000 0.898 64 A CB -1.601 17.196 19.000 -0.338 0.000 0.956 64 A HN 0.426 nan 8.150 nan 0.000 0.497 65 G N -0.896 107.790 108.800 -0.190 0.000 2.134 65 G HA2 0.374 4.334 3.960 -0.000 0.000 0.253 65 G HA3 0.374 4.334 3.960 -0.000 0.000 0.253 65 G C 1.291 175.944 174.900 -0.412 0.000 0.960 65 G CA 0.325 45.294 45.100 -0.218 0.000 0.922 65 G HN 1.641 nan 8.290 nan 0.000 0.394 66 G N 2.693 111.294 108.800 -0.332 0.000 3.206 66 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 66 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 66 G C 0.701 175.384 174.900 -0.362 0.000 1.350 66 G CA 0.550 45.394 45.100 -0.425 0.000 0.836 66 G HN 0.851 nan 8.290 nan 0.000 0.548 67 Y N 2.102 122.239 120.300 -0.272 0.000 2.188 67 Y HA 0.549 5.099 4.550 -0.000 0.000 0.360 67 Y C 1.576 177.387 175.900 -0.149 0.000 1.324 67 Y CA -0.161 57.796 58.100 -0.237 0.000 1.726 67 Y CB 0.216 38.401 38.460 -0.459 0.000 1.536 67 Y HN 0.223 nan 8.280 nan 0.000 0.628 68 K N 2.149 122.619 120.400 0.117 0.000 2.185 68 K HA 0.238 4.558 4.320 -0.000 0.000 0.271 68 K C -2.482 174.101 176.600 -0.030 0.000 1.013 68 K CA -1.656 54.655 56.287 0.040 0.000 0.943 68 K CB -0.038 32.495 32.500 0.056 0.000 0.998 68 K HN 0.332 nan 8.250 nan 0.000 0.468 69 P HA 0.008 nan 4.420 nan 0.000 0.268 69 P C -0.457 176.832 177.300 -0.017 0.000 1.204 69 P CA 0.054 63.117 63.100 -0.063 0.000 0.768 69 P CB 0.193 31.907 31.700 0.023 0.000 0.842 70 F N 1.703 121.713 119.950 0.100 0.000 2.642 70 F HA -0.092 4.435 4.527 -0.000 0.000 0.371 70 F C 1.877 177.702 175.800 0.042 0.000 1.120 70 F CA 0.133 58.162 58.000 0.048 0.000 1.331 70 F CB -0.191 38.822 39.000 0.022 0.000 1.044 70 F HN 0.414 nan 8.300 nan 0.000 0.594 71 N N 2.816 121.655 118.700 0.232 0.000 2.408 71 N HA 0.202 4.942 4.740 -0.000 0.000 0.260 71 N C 0.874 176.454 175.510 0.116 0.000 1.242 71 N CA -1.008 52.123 53.050 0.137 0.000 0.959 71 N CB 0.991 39.536 38.487 0.095 0.000 1.201 71 N HN 0.660 nan 8.380 nan 0.000 0.511 72 L N -0.166 121.105 121.223 0.080 0.000 1.970 72 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 72 L C 2.586 179.481 176.870 0.042 0.000 1.071 72 L CA 2.035 56.910 54.840 0.059 0.000 0.751 72 L CB -0.656 41.429 42.059 0.043 0.000 0.889 72 L HN 0.831 nan 8.230 nan 0.000 0.432 73 E N -0.293 119.928 120.200 0.035 0.000 2.147 73 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 73 E C 1.815 178.421 176.600 0.011 0.000 1.005 73 E CA 2.400 58.813 56.400 0.021 0.000 0.810 73 E CB -0.254 29.459 29.700 0.020 0.000 0.736 73 E HN 0.379 nan 8.360 nan 0.000 0.460 74 T N -0.713 113.851 114.554 0.018 0.000 2.867 74 T HA -0.114 4.235 4.350 -0.000 0.000 0.268 74 T C 1.928 176.586 174.700 -0.070 0.000 1.057 74 T CA 1.165 63.249 62.100 -0.027 0.000 1.136 74 T CB -0.491 68.374 68.868 -0.004 0.000 0.874 74 T HN 0.303 nan 8.240 nan 0.000 0.466 75 C N 1.383 120.669 119.300 -0.024 0.000 2.440 75 C HA 0.026 4.485 4.460 -0.000 0.000 0.278 75 C C 2.756 177.741 174.990 -0.008 0.000 1.295 75 C CA 0.327 59.331 59.018 -0.023 0.000 1.738 75 C CB -0.919 26.844 27.740 0.037 0.000 1.987 75 C HN 0.551 nan 8.230 nan 0.000 0.492 76 R N 0.601 121.101 120.500 0.000 0.000 2.152 76 R HA -0.043 4.296 4.340 -0.000 0.000 0.232 76 R C 1.907 178.202 176.300 -0.008 0.000 1.117 76 R CA 1.031 57.132 56.100 0.002 0.000 0.981 76 R CB -0.317 29.984 30.300 0.002 0.000 0.870 76 R HN 0.526 nan 8.270 nan 0.000 0.451 77 L N -0.154 121.055 121.223 -0.023 0.000 2.109 77 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 77 L C 2.394 179.248 176.870 -0.027 0.000 1.086 77 L CA 1.116 55.938 54.840 -0.030 0.000 0.760 77 L CB -0.229 41.802 42.059 -0.046 0.000 0.910 77 L HN 0.195 nan 8.230 nan 0.000 0.437 78 M N -0.975 118.601 119.600 -0.040 0.000 2.117 78 M HA -0.188 4.292 4.480 -0.000 0.000 0.262 78 M C 2.284 178.592 176.300 0.013 0.000 1.065 78 M CA 1.421 56.705 55.300 -0.027 0.000 1.114 78 M CB -0.291 32.274 32.600 -0.059 0.000 1.361 78 M HN 0.037 nan 8.290 nan 0.000 0.408 79 V N -0.326 119.603 119.914 0.025 0.000 2.332 79 V HA -0.272 3.847 4.120 -0.000 0.000 0.248 79 V C 2.259 178.372 176.094 0.031 0.000 1.055 79 V CA 2.205 64.532 62.300 0.044 0.000 1.038 79 V CB -0.853 30.996 31.823 0.043 0.000 0.651 79 V HN 0.452 nan 8.190 nan 0.000 0.450 80 S N -0.631 115.078 115.700 0.015 0.000 2.402 80 S HA -0.190 4.280 4.470 -0.000 0.000 0.229 80 S C 1.887 176.496 174.600 0.014 0.000 1.021 80 S CA 1.792 59.998 58.200 0.010 0.000 0.974 80 S CB -0.403 62.796 63.200 -0.003 0.000 0.800 80 S HN 0.565 nan 8.310 nan 0.000 0.484 81 M N 0.472 120.081 119.600 0.015 0.000 2.213 81 M HA -0.024 4.456 4.480 -0.000 0.000 0.263 81 M C 1.398 177.714 176.300 0.026 0.000 1.062 81 M CA 1.503 56.817 55.300 0.024 0.000 1.105 81 M CB -0.068 32.552 32.600 0.033 0.000 1.385 81 M HN 0.272 nan 8.290 nan 0.000 0.417 82 L N -0.593 120.647 121.223 0.029 0.000 2.470 82 L HA 0.021 4.361 4.340 -0.000 0.000 0.219 82 L C 0.829 177.722 176.870 0.037 0.000 1.071 82 L CA 0.047 54.906 54.840 0.032 0.000 0.850 82 L CB 0.086 42.168 42.059 0.038 0.000 1.040 82 L HN 0.254 nan 8.230 nan 0.000 0.475 83 D N 1.133 121.557 120.400 0.040 0.000 3.057 83 D HA -0.071 4.569 4.640 -0.000 0.000 0.246 83 D C 0.724 177.040 176.300 0.027 0.000 1.238 83 D CA -0.513 53.510 54.000 0.039 0.000 0.949 83 D CB -0.125 40.701 40.800 0.044 0.000 1.086 83 D HN 0.210 nan 8.370 nan 0.000 0.487 84 R N 1.377 121.890 120.500 0.023 0.000 4.432 84 R HA -0.018 4.322 4.340 -0.000 0.000 0.165 84 R C -0.579 175.729 176.300 0.014 0.000 1.929 84 R CA 0.410 56.521 56.100 0.017 0.000 1.469 84 R CB -0.641 29.669 30.300 0.018 0.000 1.368 84 R HN 0.278 nan 8.270 nan 0.000 0.811 85 D N 1.611 122.019 120.400 0.013 0.000 2.559 85 D HA -0.051 4.588 4.640 -0.000 0.000 0.431 85 D C 0.628 176.933 176.300 0.008 0.000 1.221 85 D CA -0.319 53.687 54.000 0.010 0.000 1.007 85 D CB -0.315 40.494 40.800 0.014 0.000 1.539 85 D HN 0.447 nan 8.370 nan 0.000 0.407 86 M N 1.084 120.689 119.600 0.008 0.000 2.939 86 M HA -0.262 4.218 4.480 -0.000 0.000 0.194 86 M C 1.127 177.432 176.300 0.009 0.000 0.617 86 M CA 1.088 56.391 55.300 0.005 0.000 0.734 86 M CB -1.469 31.130 32.600 -0.001 0.000 2.637 86 M HN 0.229 nan 8.290 nan 0.000 0.316 87 S N -0.644 115.065 115.700 0.016 0.000 2.442 87 S HA 0.158 4.628 4.470 -0.000 0.000 0.236 87 S C 1.655 176.268 174.600 0.021 0.000 1.007 87 S CA 1.294 59.506 58.200 0.020 0.000 0.965 87 S CB -0.045 63.172 63.200 0.028 0.000 0.773 87 S HN 1.366 nan 8.310 nan 0.000 0.504 88 G N 0.994 109.807 108.800 0.021 0.000 2.155 88 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.257 88 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.257 88 G C 0.235 175.153 174.900 0.030 0.000 0.983 88 G CA 0.858 45.971 45.100 0.021 0.000 0.676 88 G HN 1.468 nan 8.290 nan 0.000 0.528 89 T N -3.016 111.564 114.554 0.043 0.000 2.762 89 T HA 0.808 5.158 4.350 -0.000 0.000 0.301 89 T C -0.429 174.324 174.700 0.089 0.000 1.299 89 T CA -0.082 62.054 62.100 0.061 0.000 1.005 89 T CB 2.393 71.294 68.868 0.054 0.000 1.377 89 T HN 1.621 nan 8.240 nan 0.000 0.504 90 M N -0.129 119.551 119.600 0.132 0.000 2.569 90 M HA 0.828 5.307 4.480 -0.000 0.000 0.279 90 M C -0.394 176.068 176.300 0.270 0.000 1.253 90 M CA -0.803 54.601 55.300 0.173 0.000 0.867 90 M CB 1.772 34.480 32.600 0.181 0.000 1.727 90 M HN 0.945 nan 8.290 nan 0.000 0.467 91 G N 0.373 109.314 108.800 0.234 0.000 2.557 91 G HA2 0.480 4.440 3.960 -0.000 0.000 0.302 91 G HA3 0.480 4.440 3.960 -0.000 0.000 0.302 91 G C -0.433 174.515 174.900 0.081 0.000 1.311 91 G CA -0.809 44.451 45.100 0.266 0.000 1.030 91 G HN 0.888 nan 8.290 nan 0.000 0.509 92 F N -0.261 119.423 119.950 -0.443 0.000 2.186 92 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 92 F C 2.438 178.097 175.800 -0.234 0.000 1.090 92 F CA 1.722 59.222 58.000 -0.832 0.000 1.307 92 F CB 0.147 38.639 39.000 -0.846 0.000 1.019 92 F HN 0.498 nan 8.300 nan 0.000 0.489 93 N N -0.258 118.364 118.700 -0.129 0.000 2.188 93 N HA -0.176 4.564 4.740 -0.000 0.000 0.184 93 N C 1.420 176.853 175.510 -0.129 0.000 1.018 93 N CA 1.227 54.191 53.050 -0.143 0.000 0.858 93 N CB -0.059 38.411 38.487 -0.027 0.000 0.989 93 N HN 0.275 nan 8.380 nan 0.000 0.426 94 E N 0.613 120.788 120.200 -0.042 0.000 2.072 94 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 94 E C 1.500 178.115 176.600 0.026 0.000 0.985 94 E CA 0.692 57.096 56.400 0.006 0.000 0.801 94 E CB -0.272 29.470 29.700 0.070 0.000 0.750 94 E HN 0.357 nan 8.360 nan 0.000 0.452 95 F N 1.562 121.434 119.950 -0.131 0.000 2.171 95 F HA -0.187 4.340 4.527 -0.000 0.000 0.300 95 F C 1.746 177.467 175.800 -0.132 0.000 1.090 95 F CA 1.385 59.340 58.000 -0.075 0.000 1.293 95 F CB 0.183 39.166 39.000 -0.029 0.000 1.013 95 F HN -0.131 nan 8.300 nan 0.000 0.486 96 K N 0.146 120.312 120.400 -0.390 0.000 2.057 96 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 96 K C 2.095 178.554 176.600 -0.234 0.000 1.050 96 K CA 1.589 57.611 56.287 -0.441 0.000 0.935 96 K CB -0.364 31.841 32.500 -0.491 0.000 0.715 96 K HN 0.394 nan 8.250 nan 0.000 0.439 97 E N 1.091 121.183 120.200 -0.181 0.000 2.085 97 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 97 E C 2.050 178.565 176.600 -0.141 0.000 0.994 97 E CA 0.916 57.239 56.400 -0.128 0.000 0.801 97 E CB 0.027 29.670 29.700 -0.096 0.000 0.743 97 E HN 0.125 nan 8.360 nan 0.000 0.453 98 L N -0.278 120.863 121.223 -0.137 0.000 2.027 98 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 98 L C 2.051 178.805 176.870 -0.194 0.000 1.074 98 L CA 1.879 56.627 54.840 -0.152 0.000 0.745 98 L CB -0.742 41.271 42.059 -0.077 0.000 0.898 98 L HN 0.299 nan 8.230 nan 0.000 0.433 99 W N 0.317 121.382 121.300 -0.392 0.000 2.321 99 W HA -0.269 4.391 4.660 0.000 0.000 0.306 99 W C 2.471 178.846 176.519 -0.241 0.000 1.217 99 W CA 2.848 59.979 57.345 -0.356 0.000 1.257 99 W CB -0.347 28.808 29.460 -0.509 0.000 1.145 99 W HN 0.327 nan 8.180 nan 0.000 0.509 100 A N -0.979 121.863 122.820 0.036 0.000 1.930 100 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 100 A C 1.982 179.432 177.584 -0.224 0.000 1.175 100 A CA 1.927 53.949 52.037 -0.025 0.000 0.627 100 A CB -1.127 17.854 19.000 -0.033 0.000 0.815 100 A HN 0.144 nan 8.150 nan 0.000 0.443 101 V N 0.206 119.910 119.914 -0.350 0.000 2.270 101 V HA -0.236 3.883 4.120 -0.000 0.000 0.245 101 V C 2.580 178.212 176.094 -0.770 0.000 1.043 101 V CA 1.935 63.833 62.300 -0.670 0.000 1.014 101 V CB -0.619 30.778 31.823 -0.709 0.000 0.645 101 V HN 0.588 nan 8.190 nan 0.000 0.447 102 L N 0.136 121.065 121.223 -0.490 0.000 2.042 102 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 102 L C 2.448 179.212 176.870 -0.176 0.000 1.076 102 L CA 2.166 56.850 54.840 -0.259 0.000 0.749 102 L CB -0.828 41.052 42.059 -0.300 0.000 0.893 102 L HN 0.497 nan 8.230 nan 0.000 0.432 103 N N 0.125 118.625 118.700 -0.333 0.000 2.244 103 N HA -0.131 4.609 4.740 -0.000 0.000 0.183 103 N C 1.819 177.310 175.510 -0.032 0.000 1.016 103 N CA 1.108 54.017 53.050 -0.234 0.000 0.866 103 N CB 0.099 38.393 38.487 -0.323 0.000 0.980 103 N HN 0.331 nan 8.380 nan 0.000 0.430 104 G N 0.216 108.957 108.800 -0.098 0.000 2.402 104 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 104 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 104 G C 1.106 176.133 174.900 0.211 0.000 1.162 104 G CA 0.206 45.303 45.100 -0.005 0.000 0.777 104 G HN 0.351 nan 8.290 nan 0.000 0.539 105 W N 1.156 122.519 121.300 0.105 0.000 2.379 105 W HA 0.034 4.694 4.660 -0.000 0.000 0.307 105 W C 2.797 179.536 176.519 0.368 0.000 1.200 105 W CA 0.823 58.293 57.345 0.207 0.000 1.297 105 W CB -0.808 28.734 29.460 0.137 0.000 1.140 105 W HN 0.321 nan 8.180 nan 0.000 0.507 106 R N 0.848 121.680 120.500 0.553 0.000 2.152 106 R HA -0.225 4.115 4.340 -0.000 0.000 0.232 106 R C 1.956 178.511 176.300 0.424 0.000 1.117 106 R CA 1.870 58.293 56.100 0.538 0.000 0.981 106 R CB -0.553 29.992 30.300 0.408 0.000 0.870 106 R HN 0.006 nan 8.270 nan 0.000 0.451 107 Q N 0.640 120.661 119.800 0.369 0.000 2.020 107 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 107 Q C 1.815 178.023 176.000 0.346 0.000 0.982 107 Q CA 2.186 58.169 55.803 0.301 0.000 0.838 107 Q CB -0.392 28.510 28.738 0.274 0.000 0.899 107 Q HN 0.614 nan 8.270 nan 0.000 0.423 108 H N -1.534 117.730 119.070 0.323 0.000 2.387 108 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 108 H C 1.873 177.400 175.328 0.332 0.000 1.099 108 H CA 1.342 57.593 56.048 0.339 0.000 1.315 108 H CB -0.176 29.803 29.762 0.362 0.000 1.380 108 H HN 0.323 nan 8.280 nan 0.000 0.513 109 F N 0.828 120.900 119.950 0.203 0.000 2.146 109 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 109 F C 2.342 178.201 175.800 0.098 0.000 1.096 109 F CA 0.637 58.615 58.000 -0.037 0.000 1.275 109 F CB -0.139 38.770 39.000 -0.152 0.000 1.008 109 F HN -0.065 nan 8.300 nan 0.000 0.480 110 I N 0.309 121.136 120.570 0.428 0.000 2.394 110 I HA -0.261 3.908 4.170 -0.000 0.000 0.251 110 I C 2.681 178.862 176.117 0.107 0.000 1.136 110 I CA 1.623 63.088 61.300 0.274 0.000 1.425 110 I CB -0.566 37.555 38.000 0.202 0.000 1.079 110 I HN 0.288 nan 8.210 nan 0.000 0.425 111 S N -0.585 115.173 115.700 0.098 0.000 2.423 111 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 111 S C 1.603 176.073 174.600 -0.217 0.000 1.014 111 S CA 0.886 59.052 58.200 -0.056 0.000 0.965 111 S CB -0.762 62.392 63.200 -0.076 0.000 0.785 111 S HN 0.372 nan 8.310 nan 0.000 0.495 112 F N 1.326 121.208 119.950 -0.114 0.000 2.641 112 F HA 0.412 4.939 4.527 -0.000 0.000 0.302 112 F C 0.664 176.329 175.800 -0.225 0.000 1.098 112 F CA -0.408 57.496 58.000 -0.161 0.000 1.318 112 F CB 0.661 39.550 39.000 -0.184 0.000 1.035 112 F HN 0.201 nan 8.300 nan 0.000 0.551 113 D N -0.999 119.356 120.400 -0.075 0.000 2.997 113 D HA 0.106 4.746 4.640 -0.000 0.000 0.362 113 D C 0.967 177.261 176.300 -0.010 0.000 1.298 113 D CA 0.140 54.087 54.000 -0.088 0.000 0.756 113 D CB 0.097 40.788 40.800 -0.183 0.000 1.216 113 D HN -0.089 nan 8.370 nan 0.000 0.496 114 S N 0.138 115.812 115.700 -0.043 0.000 2.423 114 S HA -0.219 4.251 4.470 -0.000 0.000 0.238 114 S C 1.369 175.955 174.600 -0.023 0.000 1.028 114 S CA 1.618 59.793 58.200 -0.041 0.000 1.000 114 S CB -0.093 63.066 63.200 -0.068 0.000 0.797 114 S HN 0.665 nan 8.310 nan 0.000 0.487 115 D N -0.261 120.133 120.400 -0.009 0.000 2.349 115 D HA 0.010 4.650 4.640 -0.000 0.000 0.214 115 D C -0.063 176.249 176.300 0.021 0.000 1.063 115 D CA -0.143 53.856 54.000 -0.002 0.000 0.847 115 D CB -0.094 40.705 40.800 -0.002 0.000 0.933 115 D HN -0.036 nan 8.370 nan 0.000 0.513 116 R N 0.748 121.283 120.500 0.058 0.000 3.336 116 R HA -0.150 4.189 4.340 -0.000 0.000 0.260 116 R C 1.307 177.719 176.300 0.186 0.000 1.032 116 R CA 0.810 56.999 56.100 0.147 0.000 0.693 116 R CB -3.056 27.238 30.300 -0.010 0.000 1.134 116 R HN 0.499 nan 8.270 nan 0.000 0.433 117 S N -1.567 114.215 115.700 0.138 0.000 2.368 117 S HA 0.018 4.488 4.470 -0.000 0.000 0.224 117 S C 1.512 176.213 174.600 0.168 0.000 1.029 117 S CA 1.297 59.561 58.200 0.107 0.000 0.988 117 S CB 0.251 63.481 63.200 0.050 0.000 0.838 117 S HN 1.093 nan 8.310 nan 0.000 0.462 118 G N 0.396 109.322 108.800 0.209 0.000 2.227 118 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.168 118 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.168 118 G C 0.138 175.135 174.900 0.161 0.000 1.006 118 G CA 0.071 45.253 45.100 0.137 0.000 0.684 118 G HN 1.179 nan 8.290 nan 0.000 0.489 119 T N -2.616 111.991 114.554 0.089 0.000 2.838 119 T HA 0.864 5.214 4.350 -0.000 0.000 0.292 119 T C -0.823 173.725 174.700 -0.252 0.000 1.113 119 T CA -0.420 61.710 62.100 0.050 0.000 1.008 119 T CB 3.052 71.942 68.868 0.037 0.000 1.259 119 T HN 1.151 nan 8.240 nan 0.000 0.520 120 V N -0.540 119.232 119.914 -0.236 0.000 3.206 120 V HA 0.511 4.631 4.120 -0.000 0.000 0.305 120 V C -1.465 174.556 176.094 -0.121 0.000 1.257 120 V CA -0.951 61.146 62.300 -0.338 0.000 1.057 120 V CB 2.453 33.842 31.823 -0.724 0.000 1.075 120 V HN 1.157 nan 8.190 nan 0.000 0.443 121 D N 2.461 122.802 120.400 -0.098 0.000 2.351 121 D HA 0.357 4.997 4.640 -0.000 0.000 0.251 121 D C -1.736 174.547 176.300 -0.028 0.000 1.137 121 D CA -1.186 52.788 54.000 -0.044 0.000 0.879 121 D CB 1.983 42.765 40.800 -0.030 0.000 1.181 121 D HN 0.244 nan 8.370 nan 0.000 0.448 122 P HA -0.260 nan 4.420 nan 0.000 0.218 122 P C 1.072 178.366 177.300 -0.009 0.000 1.147 122 P CA 1.046 64.154 63.100 0.014 0.000 0.827 122 P CB 0.025 31.735 31.700 0.017 0.000 0.778 123 Q N -0.424 119.357 119.800 -0.032 0.000 2.230 123 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 123 Q C 1.523 177.468 176.000 -0.091 0.000 0.963 123 Q CA 1.337 57.109 55.803 -0.051 0.000 0.866 123 Q CB -0.472 28.239 28.738 -0.044 0.000 0.931 123 Q HN 0.148 nan 8.270 nan 0.000 0.452 124 E N 1.266 121.389 120.200 -0.129 0.000 2.051 124 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 124 E C 2.035 178.633 176.600 -0.005 0.000 0.991 124 E CA 0.845 57.123 56.400 -0.203 0.000 0.799 124 E CB -0.494 29.034 29.700 -0.287 0.000 0.748 124 E HN 0.335 nan 8.360 nan 0.000 0.449 125 L N 1.321 122.591 121.223 0.078 0.000 2.079 125 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 125 L C 1.990 178.789 176.870 -0.117 0.000 1.081 125 L CA 1.795 56.635 54.840 -0.000 0.000 0.752 125 L CB -0.599 41.458 42.059 -0.004 0.000 0.896 125 L HN 0.110 nan 8.230 nan 0.000 0.433 126 Q N -0.730 119.024 119.800 -0.077 0.000 2.119 126 Q HA -0.231 4.109 4.340 -0.000 0.000 0.201 126 Q C 2.244 178.191 176.000 -0.088 0.000 0.972 126 Q CA 1.741 57.495 55.803 -0.081 0.000 0.847 126 Q CB -0.173 28.533 28.738 -0.053 0.000 0.903 126 Q HN 0.515 nan 8.270 nan 0.000 0.433 127 K N 0.474 120.823 120.400 -0.084 0.000 2.025 127 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 127 K C 2.033 178.584 176.600 -0.081 0.000 1.049 127 K CA 1.171 57.415 56.287 -0.071 0.000 0.933 127 K CB -0.144 32.306 32.500 -0.083 0.000 0.714 127 K HN 0.168 nan 8.250 nan 0.000 0.438 128 A N 1.417 124.172 122.820 -0.109 0.000 1.933 128 A HA -0.120 4.199 4.320 -0.000 0.000 0.218 128 A C 2.121 179.545 177.584 -0.267 0.000 1.175 128 A CA 1.309 53.227 52.037 -0.198 0.000 0.628 128 A CB -0.514 18.280 19.000 -0.344 0.000 0.814 128 A HN 0.323 nan 8.150 nan 0.000 0.444 129 L N -1.193 119.875 121.223 -0.258 0.000 2.095 129 L HA -0.096 4.244 4.340 -0.000 0.000 0.204 129 L C 2.688 179.461 176.870 -0.163 0.000 1.080 129 L CA 1.600 56.307 54.840 -0.222 0.000 0.759 129 L CB -1.015 40.931 42.059 -0.189 0.000 0.914 129 L HN 0.296 nan 8.230 nan 0.000 0.439 130 T N -1.573 112.905 114.554 -0.126 0.000 2.833 130 T HA -0.198 4.152 4.350 -0.000 0.000 0.269 130 T C 1.927 176.552 174.700 -0.124 0.000 1.054 130 T CA 1.840 63.881 62.100 -0.098 0.000 1.135 130 T CB -0.231 68.598 68.868 -0.065 0.000 0.869 130 T HN 0.241 nan 8.240 nan 0.000 0.466 131 T N 1.145 115.624 114.554 -0.126 0.000 2.929 131 T HA 0.028 4.378 4.350 -0.000 0.000 0.271 131 T C 1.764 176.349 174.700 -0.192 0.000 1.085 131 T CA 0.716 62.746 62.100 -0.115 0.000 1.125 131 T CB -0.406 68.419 68.868 -0.071 0.000 0.874 131 T HN 0.218 nan 8.240 nan 0.000 0.494 132 M N 0.124 119.538 119.600 -0.310 0.000 2.629 132 M HA 0.103 4.583 4.480 -0.000 0.000 0.257 132 M C 1.636 177.516 176.300 -0.700 0.000 1.071 132 M CA 0.959 55.912 55.300 -0.578 0.000 1.077 132 M CB -0.272 31.787 32.600 -0.903 0.000 1.423 132 M HN 0.428 nan 8.290 nan 0.000 0.508 133 G N -0.517 108.047 108.800 -0.392 0.000 2.175 133 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.265 133 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.265 133 G C -0.035 174.763 174.900 -0.169 0.000 0.979 133 G CA -0.032 44.924 45.100 -0.240 0.000 0.663 133 G HN 0.387 nan 8.290 nan 0.000 0.533 134 F N 1.025 120.959 119.950 -0.028 0.000 2.529 134 F HA 0.416 4.943 4.527 -0.000 0.000 0.365 134 F C 1.429 177.206 175.800 -0.039 0.000 1.102 134 F CA -1.030 56.949 58.000 -0.036 0.000 1.271 134 F CB 0.524 39.492 39.000 -0.054 0.000 1.120 134 F HN -0.090 nan 8.300 nan 0.000 0.579 135 R N 4.584 125.173 120.500 0.148 0.000 2.609 135 R HA 0.249 4.589 4.340 -0.000 0.000 0.271 135 R C -0.623 175.706 176.300 0.049 0.000 1.403 135 R CA -0.030 56.110 56.100 0.066 0.000 1.138 135 R CB -0.352 29.975 30.300 0.045 0.000 1.142 135 R HN 0.624 nan 8.270 nan 0.000 0.559 136 L N 2.439 123.690 121.223 0.048 0.000 2.334 136 L HA 0.274 4.613 4.340 -0.000 0.000 0.276 136 L C 0.314 177.186 176.870 0.005 0.000 1.014 136 L CA -1.082 53.771 54.840 0.021 0.000 0.815 136 L CB 1.924 44.007 42.059 0.040 0.000 1.268 136 L HN 0.428 nan 8.230 nan 0.000 0.428 137 N N 4.957 123.653 118.700 -0.006 0.000 2.475 137 N HA 0.128 4.868 4.740 -0.000 0.000 0.267 137 N C -1.799 173.707 175.510 -0.008 0.000 1.169 137 N CA -1.340 51.706 53.050 -0.006 0.000 0.947 137 N CB 1.061 39.543 38.487 -0.008 0.000 1.061 137 N HN 0.248 nan 8.380 nan 0.000 0.466 138 P HA -0.284 nan 4.420 nan 0.000 0.218 138 P C 1.050 178.344 177.300 -0.010 0.000 1.154 138 P CA 1.452 64.546 63.100 -0.011 0.000 0.872 138 P CB 0.203 31.898 31.700 -0.009 0.000 0.790 139 Q N -0.732 119.064 119.800 -0.007 0.000 2.112 139 Q HA -0.140 4.200 4.340 -0.000 0.000 0.206 139 Q C 2.066 178.063 176.000 -0.006 0.000 0.987 139 Q CA 2.366 58.166 55.803 -0.006 0.000 0.858 139 Q CB -0.690 28.045 28.738 -0.005 0.000 0.905 139 Q HN 0.292 nan 8.270 nan 0.000 0.420 140 T N 0.278 114.827 114.554 -0.008 0.000 2.737 140 T HA -0.105 4.245 4.350 -0.000 0.000 0.265 140 T C 2.044 176.738 174.700 -0.009 0.000 1.038 140 T CA 1.433 63.528 62.100 -0.009 0.000 1.144 140 T CB -0.426 68.433 68.868 -0.015 0.000 0.866 140 T HN 0.071 nan 8.240 nan 0.000 0.434 141 V N 2.780 122.685 119.914 -0.015 0.000 2.282 141 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 141 V C 2.160 178.241 176.094 -0.021 0.000 1.057 141 V CA 2.140 64.425 62.300 -0.025 0.000 1.032 141 V CB -0.990 30.814 31.823 -0.031 0.000 0.645 141 V HN 0.575 nan 8.190 nan 0.000 0.447 142 N N -0.150 118.542 118.700 -0.014 0.000 2.142 142 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 142 N C 2.011 177.524 175.510 0.005 0.000 1.023 142 N CA 1.221 54.267 53.050 -0.007 0.000 0.852 142 N CB -0.303 38.181 38.487 -0.006 0.000 0.998 142 N HN 0.359 nan 8.380 nan 0.000 0.424 143 S N 0.809 116.512 115.700 0.005 0.000 2.370 143 S HA -0.076 4.394 4.470 -0.000 0.000 0.226 143 S C 1.812 176.431 174.600 0.031 0.000 1.033 143 S CA 0.967 59.173 58.200 0.011 0.000 1.011 143 S CB -0.252 62.952 63.200 0.006 0.000 0.852 143 S HN 0.225 nan 8.310 nan 0.000 0.457 144 I N 1.233 121.826 120.570 0.038 0.000 2.286 144 I HA -0.086 4.084 4.170 -0.000 0.000 0.245 144 I C 2.706 178.912 176.117 0.149 0.000 1.104 144 I CA 1.029 62.386 61.300 0.095 0.000 1.397 144 I CB -0.450 37.576 38.000 0.044 0.000 1.072 144 I HN 0.337 nan 8.210 nan 0.000 0.417 145 A N 0.617 123.473 122.820 0.060 0.000 2.019 145 A HA -0.239 4.080 4.320 -0.000 0.000 0.219 145 A C 2.391 180.027 177.584 0.087 0.000 1.164 145 A CA 1.651 53.725 52.037 0.061 0.000 0.644 145 A CB -0.492 18.509 19.000 0.003 0.000 0.805 145 A HN 0.369 nan 8.150 nan 0.000 0.449 146 K N -0.497 119.937 120.400 0.057 0.000 2.057 146 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 146 K C 2.276 178.894 176.600 0.031 0.000 1.050 146 K CA 1.027 57.336 56.287 0.036 0.000 0.935 146 K CB -0.232 32.279 32.500 0.017 0.000 0.715 146 K HN 0.306 nan 8.250 nan 0.000 0.439 147 R N 0.164 120.685 120.500 0.035 0.000 2.120 147 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 147 R C 0.695 176.897 176.300 -0.163 0.000 1.123 147 R CA 1.412 57.478 56.100 -0.056 0.000 0.975 147 R CB -0.178 30.085 30.300 -0.061 0.000 0.866 147 R HN 0.308 nan 8.270 nan 0.000 0.446 148 Y N 0.142 120.425 120.300 -0.027 0.000 2.583 148 Y HA 0.252 4.802 4.550 -0.000 0.000 0.294 148 Y C 0.364 176.264 175.900 -0.001 0.000 1.170 148 Y CA -0.167 57.919 58.100 -0.023 0.000 1.265 148 Y CB 0.547 38.980 38.460 -0.045 0.000 1.119 148 Y HN -0.157 nan 8.280 nan 0.000 0.522 149 S N -0.060 115.684 115.700 0.073 0.000 2.586 149 S HA 0.425 4.895 4.470 -0.000 0.000 0.274 149 S C 0.200 174.819 174.600 0.032 0.000 1.281 149 S CA -0.443 57.792 58.200 0.059 0.000 1.035 149 S CB 1.020 64.244 63.200 0.040 0.000 0.962 149 S HN 0.099 nan 8.310 nan 0.000 0.512 150 T N 2.310 116.889 114.554 0.042 0.000 2.864 150 T HA 0.318 4.668 4.350 -0.000 0.000 0.299 150 T C -0.018 174.699 174.700 0.027 0.000 1.011 150 T CA -0.484 61.633 62.100 0.030 0.000 0.975 150 T CB 1.067 69.960 68.868 0.043 0.000 0.962 150 T HN 0.584 nan 8.240 nan 0.000 0.448 151 S N 2.457 118.167 115.700 0.017 0.000 3.491 151 S HA -0.201 4.269 4.470 -0.000 0.000 0.371 151 S C 1.606 176.216 174.600 0.017 0.000 0.980 151 S CA 1.144 59.352 58.200 0.015 0.000 1.204 151 S CB -1.468 61.741 63.200 0.016 0.000 0.915 151 S HN 1.617 nan 8.310 nan 0.000 0.482 152 G N -0.824 107.986 108.800 0.018 0.000 2.205 152 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.261 152 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.261 152 G C -0.050 174.864 174.900 0.023 0.000 0.980 152 G CA 0.819 45.929 45.100 0.017 0.000 0.632 152 G HN 0.552 nan 8.290 nan 0.000 0.533 153 K N 0.094 120.512 120.400 0.031 0.000 2.328 153 K HA 0.665 4.985 4.320 -0.000 0.000 0.246 153 K C -0.038 176.604 176.600 0.070 0.000 0.955 153 K CA -0.991 55.319 56.287 0.038 0.000 0.817 153 K CB 1.647 34.164 32.500 0.029 0.000 1.208 153 K HN 0.100 nan 8.250 nan 0.000 0.432 154 I N 2.720 123.346 120.570 0.093 0.000 2.297 154 I HA 0.087 4.257 4.170 -0.000 0.000 0.291 154 I C 1.109 177.367 176.117 0.235 0.000 1.033 154 I CA -0.467 60.935 61.300 0.169 0.000 1.253 154 I CB 0.273 38.410 38.000 0.227 0.000 1.396 154 I HN 0.583 nan 8.210 nan 0.000 0.476 155 T N 1.909 116.585 114.554 0.204 0.000 2.802 155 T HA 0.068 4.418 4.350 -0.000 0.000 0.305 155 T C 1.117 175.957 174.700 0.234 0.000 1.053 155 T CA -0.202 62.023 62.100 0.207 0.000 1.058 155 T CB 0.984 69.925 68.868 0.122 0.000 0.988 155 T HN 0.408 nan 8.240 nan 0.000 0.539 156 F N 0.897 120.741 119.950 -0.176 0.000 2.095 156 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 156 F C 2.197 177.838 175.800 -0.265 0.000 1.104 156 F CA 2.031 59.535 58.000 -0.828 0.000 1.232 156 F CB -0.679 37.579 39.000 -1.236 0.000 0.987 156 F HN 0.792 nan 8.300 nan 0.000 0.475 157 D N 0.015 120.307 120.400 -0.180 0.000 2.117 157 D HA -0.196 4.443 4.640 -0.000 0.000 0.197 157 D C 1.710 177.991 176.300 -0.033 0.000 0.987 157 D CA 1.607 55.559 54.000 -0.080 0.000 0.829 157 D CB -0.251 40.584 40.800 0.059 0.000 0.961 157 D HN 0.337 nan 8.370 nan 0.000 0.460 158 D N -0.773 119.654 120.400 0.045 0.000 2.178 158 D HA -0.151 4.489 4.640 -0.000 0.000 0.202 158 D C 1.847 178.147 176.300 0.001 0.000 0.974 158 D CA 0.420 54.491 54.000 0.120 0.000 0.841 158 D CB -0.305 40.623 40.800 0.213 0.000 0.953 158 D HN 0.370 nan 8.370 nan 0.000 0.478 159 Y N 1.421 121.637 120.300 -0.140 0.000 2.114 159 Y HA -0.224 4.326 4.550 -0.000 0.000 0.284 159 Y C 2.174 177.838 175.900 -0.394 0.000 1.143 159 Y CA 1.349 59.324 58.100 -0.208 0.000 1.135 159 Y CB -0.107 38.322 38.460 -0.053 0.000 0.980 159 Y HN -0.151 nan 8.280 nan 0.000 0.499 160 I N 0.522 120.921 120.570 -0.284 0.000 2.163 160 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 160 I C 2.735 178.603 176.117 -0.414 0.000 1.081 160 I CA 1.569 62.639 61.300 -0.384 0.000 1.353 160 I CB -2.050 35.758 38.000 -0.320 0.000 1.054 160 I HN 0.362 nan 8.210 nan 0.000 0.407 161 A N -0.062 122.587 122.820 -0.286 0.000 1.948 161 A HA -0.319 4.001 4.320 -0.000 0.000 0.220 161 A C 2.660 180.033 177.584 -0.351 0.000 1.177 161 A CA 2.157 54.063 52.037 -0.218 0.000 0.636 161 A CB -1.355 17.616 19.000 -0.049 0.000 0.815 161 A HN 0.592 nan 8.150 nan 0.000 0.449 162 C N -1.549 117.396 119.300 -0.592 0.000 2.466 162 C HA -0.090 4.369 4.460 -0.000 0.000 0.278 162 C C 2.912 177.491 174.990 -0.685 0.000 1.288 162 C CA 1.070 59.528 59.018 -0.934 0.000 1.722 162 C CB -1.635 25.360 27.740 -1.242 0.000 2.017 162 C HN 0.696 nan 8.230 nan 0.000 0.488 163 C N 0.216 119.041 119.300 -0.792 0.000 2.429 163 C HA -0.054 4.406 4.460 -0.000 0.000 0.277 163 C C 2.674 177.363 174.990 -0.502 0.000 1.262 163 C CA 1.434 59.928 59.018 -0.873 0.000 1.733 163 C CB -1.263 25.421 27.740 -1.760 0.000 2.010 163 C HN 0.577 nan 8.230 nan 0.000 0.483 164 V N 1.237 120.923 119.914 -0.381 0.000 2.255 164 V HA -0.266 3.853 4.120 -0.000 0.000 0.247 164 V C 2.516 178.565 176.094 -0.074 0.000 1.051 164 V CA 2.301 64.560 62.300 -0.069 0.000 1.018 164 V CB -0.728 31.058 31.823 -0.062 0.000 0.641 164 V HN 0.577 nan 8.190 nan 0.000 0.445 165 K N -0.264 120.052 120.400 -0.140 0.000 2.097 165 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 165 K C 2.144 178.687 176.600 -0.095 0.000 1.049 165 K CA 1.639 57.867 56.287 -0.099 0.000 0.933 165 K CB -0.216 32.231 32.500 -0.088 0.000 0.717 165 K HN 0.351 nan 8.250 nan 0.000 0.442 166 L N 1.437 122.583 121.223 -0.127 0.000 2.056 166 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 166 L C 2.410 179.243 176.870 -0.062 0.000 1.078 166 L CA 1.689 56.475 54.840 -0.090 0.000 0.749 166 L CB -0.585 41.441 42.059 -0.055 0.000 0.901 166 L HN 0.118 nan 8.230 nan 0.000 0.433 167 R N -0.282 120.258 120.500 0.067 0.000 2.070 167 R HA -0.123 4.217 4.340 -0.000 0.000 0.233 167 R C 2.241 178.550 176.300 0.015 0.000 1.137 167 R CA 1.649 57.841 56.100 0.155 0.000 0.945 167 R CB -0.626 29.830 30.300 0.261 0.000 0.845 167 R HN 0.495 nan 8.270 nan 0.000 0.430 168 A N 0.702 123.527 122.820 0.009 0.000 1.908 168 A HA -0.159 4.160 4.320 -0.000 0.000 0.218 168 A C 2.216 179.783 177.584 -0.028 0.000 1.181 168 A CA 1.561 53.595 52.037 -0.005 0.000 0.627 168 A CB -0.628 18.367 19.000 -0.008 0.000 0.818 168 A HN 0.394 nan 8.150 nan 0.000 0.445 169 L N -1.068 120.121 121.223 -0.057 0.000 2.156 169 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 169 L C 2.700 179.534 176.870 -0.059 0.000 1.095 169 L CA 1.496 56.308 54.840 -0.046 0.000 0.770 169 L CB -0.574 41.447 42.059 -0.064 0.000 0.914 169 L HN 0.338 nan 8.230 nan 0.000 0.439 170 T N -0.986 113.444 114.554 -0.206 0.000 2.788 170 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 170 T C 1.381 176.010 174.700 -0.119 0.000 1.044 170 T CA 1.319 63.216 62.100 -0.337 0.000 1.139 170 T CB -0.186 68.117 68.868 -0.942 0.000 0.867 170 T HN 0.298 nan 8.240 nan 0.000 0.454 171 D N 1.026 121.388 120.400 -0.063 0.000 2.117 171 D HA -0.019 4.621 4.640 -0.000 0.000 0.198 171 D C 2.474 178.798 176.300 0.040 0.000 0.982 171 D CA 0.904 54.908 54.000 0.007 0.000 0.828 171 D CB -0.349 40.462 40.800 0.017 0.000 0.967 171 D HN 0.257 nan 8.370 nan 0.000 0.464 172 S N 0.302 116.033 115.700 0.052 0.000 2.370 172 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 172 S C 1.751 176.418 174.600 0.112 0.000 1.033 172 S CA 0.606 58.851 58.200 0.074 0.000 1.011 172 S CB -0.405 62.849 63.200 0.089 0.000 0.852 172 S HN 0.253 nan 8.310 nan 0.000 0.457 173 F N 2.220 122.185 119.950 0.024 0.000 2.113 173 F HA -0.055 4.472 4.527 -0.000 0.000 0.297 173 F C 2.385 178.174 175.800 -0.019 0.000 1.103 173 F CA 1.301 59.329 58.000 0.047 0.000 1.248 173 F CB -0.144 38.883 39.000 0.046 0.000 0.999 173 F HN -0.009 nan 8.300 nan 0.000 0.475 174 R N -0.206 120.418 120.500 0.207 0.000 2.073 174 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 174 R C 2.397 178.697 176.300 -0.001 0.000 1.134 174 R CA 1.623 57.788 56.100 0.108 0.000 0.952 174 R CB -0.409 29.943 30.300 0.087 0.000 0.850 174 R HN 0.202 nan 8.270 nan 0.000 0.433 175 R N 0.346 120.840 120.500 -0.010 0.000 2.113 175 R HA -0.161 4.179 4.340 -0.000 0.000 0.244 175 R C 2.199 178.439 176.300 -0.100 0.000 1.142 175 R CA 1.861 57.936 56.100 -0.041 0.000 0.953 175 R CB -0.077 30.206 30.300 -0.030 0.000 0.860 175 R HN 0.203 nan 8.270 nan 0.000 0.438 176 R N -0.515 119.879 120.500 -0.178 0.000 2.193 176 R HA -0.052 4.288 4.340 -0.000 0.000 0.213 176 R C 0.443 176.554 176.300 -0.316 0.000 1.055 176 R CA 0.742 56.665 56.100 -0.294 0.000 0.995 176 R CB -0.013 29.996 30.300 -0.484 0.000 0.893 176 R HN 0.085 nan 8.270 nan 0.000 0.459 177 D N 0.469 120.703 120.400 -0.276 0.000 2.943 177 D HA 0.078 4.718 4.640 -0.000 0.000 0.249 177 D C 0.216 176.460 176.300 -0.093 0.000 1.231 177 D CA -0.094 53.783 54.000 -0.204 0.000 0.979 177 D CB 0.327 41.040 40.800 -0.145 0.000 1.053 177 D HN -0.080 nan 8.370 nan 0.000 0.504 178 S N 0.162 115.804 115.700 -0.096 0.000 2.469 178 S HA -0.114 4.355 4.470 -0.000 0.000 0.238 178 S C 1.835 176.412 174.600 -0.039 0.000 0.998 178 S CA 0.738 58.904 58.200 -0.057 0.000 0.957 178 S CB 0.133 63.297 63.200 -0.060 0.000 0.764 178 S HN 0.522 nan 8.310 nan 0.000 0.514 179 A N 0.309 123.103 122.820 -0.044 0.000 2.251 179 A HA 0.250 4.570 4.320 -0.000 0.000 0.209 179 A C 0.685 178.264 177.584 -0.008 0.000 1.187 179 A CA -0.181 51.840 52.037 -0.026 0.000 0.823 179 A CB -0.338 18.643 19.000 -0.031 0.000 0.846 179 A HN 0.386 nan 8.150 nan 0.000 0.486 180 Q N -0.951 118.848 119.800 -0.002 0.000 2.447 180 Q HA -0.233 4.107 4.340 -0.000 0.000 0.348 180 Q C 0.319 176.339 176.000 0.033 0.000 1.421 180 Q CA 0.883 56.701 55.803 0.025 0.000 0.978 180 Q CB -1.316 27.436 28.738 0.024 0.000 1.191 180 Q HN 0.828 nan 8.270 nan 0.000 0.371 181 Q N -1.275 118.548 119.800 0.038 0.000 2.189 181 Q HA 0.193 4.533 4.340 -0.000 0.000 0.223 181 Q C 1.290 177.344 176.000 0.090 0.000 0.828 181 Q CA 0.385 56.215 55.803 0.046 0.000 0.967 181 Q CB 0.991 29.743 28.738 0.022 0.000 1.139 181 Q HN 0.731 nan 8.270 nan 0.000 0.497 182 G N 1.414 110.304 108.800 0.149 0.000 2.175 182 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.265 182 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.265 182 G C -0.024 175.078 174.900 0.337 0.000 0.979 182 G CA 0.713 45.955 45.100 0.237 0.000 0.663 182 G HN 0.164 nan 8.290 nan 0.000 0.533 183 M N -0.189 119.551 119.600 0.234 0.000 2.465 183 M HA 0.783 5.262 4.480 -0.000 0.000 0.316 183 M C -0.542 175.738 176.300 -0.034 0.000 1.121 183 M CA -1.814 53.592 55.300 0.177 0.000 0.934 183 M CB 2.361 35.006 32.600 0.075 0.000 1.692 183 M HN 0.147 nan 8.290 nan 0.000 0.444 184 V N 3.451 123.322 119.914 -0.071 0.000 2.612 184 V HA 0.405 4.525 4.120 -0.000 0.000 0.301 184 V C -0.760 175.236 176.094 -0.163 0.000 1.059 184 V CA -1.048 61.022 62.300 -0.383 0.000 0.886 184 V CB 2.143 33.387 31.823 -0.965 0.000 1.007 184 V HN 0.782 nan 8.190 nan 0.000 0.426 185 N N 4.083 122.657 118.700 -0.210 0.000 2.521 185 N HA 0.398 5.137 4.740 -0.000 0.000 0.236 185 N C -0.987 174.476 175.510 -0.079 0.000 1.067 185 N CA -0.127 52.882 53.050 -0.067 0.000 0.939 185 N CB 0.062 38.513 38.487 -0.060 0.000 1.201 185 N HN 0.422 nan 8.380 nan 0.000 0.511 186 F N 0.751 120.702 119.950 0.002 0.000 2.384 186 F HA 0.275 4.802 4.527 -0.000 0.000 0.338 186 F C 1.524 177.353 175.800 0.049 0.000 1.103 186 F CA -0.489 57.541 58.000 0.051 0.000 1.157 186 F CB 0.944 40.046 39.000 0.171 0.000 1.167 186 F HN 0.268 nan 8.300 nan 0.000 0.529 187 S N 2.587 118.445 115.700 0.263 0.000 2.693 187 S HA 0.168 4.638 4.470 -0.000 0.000 0.276 187 S C 0.749 175.508 174.600 0.265 0.000 1.192 187 S CA -0.563 57.754 58.200 0.196 0.000 0.994 187 S CB 0.628 63.908 63.200 0.134 0.000 1.012 187 S HN 0.681 nan 8.310 nan 0.000 0.550 188 Y N 0.771 121.142 120.300 0.119 0.000 2.114 188 Y HA -0.158 4.392 4.550 -0.000 0.000 0.284 188 Y C 2.179 178.186 175.900 0.177 0.000 1.143 188 Y CA 2.284 60.464 58.100 0.134 0.000 1.135 188 Y CB -0.739 37.766 38.460 0.075 0.000 0.980 188 Y HN 0.884 nan 8.280 nan 0.000 0.499 189 D N -0.356 120.016 120.400 -0.047 0.000 2.149 189 D HA -0.227 4.413 4.640 -0.000 0.000 0.198 189 D C 1.398 177.643 176.300 -0.091 0.000 0.990 189 D CA 1.861 55.759 54.000 -0.170 0.000 0.839 189 D CB -0.203 40.596 40.800 -0.002 0.000 0.948 189 D HN 0.567 nan 8.370 nan 0.000 0.460 190 D N -1.292 119.139 120.400 0.052 0.000 2.194 190 D HA -0.099 4.540 4.640 -0.000 0.000 0.204 190 D C 1.889 178.310 176.300 0.201 0.000 0.964 190 D CA 0.306 54.376 54.000 0.117 0.000 0.846 190 D CB -0.129 40.766 40.800 0.159 0.000 0.962 190 D HN 0.166 nan 8.370 nan 0.000 0.490 191 F N 0.594 120.586 119.950 0.070 0.000 2.075 191 F HA -0.137 4.390 4.527 -0.000 0.000 0.297 191 F C 1.916 177.601 175.800 -0.192 0.000 1.113 191 F CA 1.093 59.020 58.000 -0.122 0.000 1.218 191 F CB -0.011 38.868 39.000 -0.202 0.000 0.984 191 F HN -0.060 nan 8.300 nan 0.000 0.472 192 I N 0.625 121.031 120.570 -0.273 0.000 2.163 192 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 192 I C 2.478 178.433 176.117 -0.271 0.000 1.085 192 I CA 1.402 62.488 61.300 -0.357 0.000 1.347 192 I CB -1.503 36.232 38.000 -0.442 0.000 1.044 192 I HN 0.370 nan 8.210 nan 0.000 0.408 193 Q N 0.453 120.142 119.800 -0.186 0.000 2.030 193 Q HA -0.273 4.067 4.340 -0.000 0.000 0.204 193 Q C 2.617 178.551 176.000 -0.111 0.000 0.986 193 Q CA 2.464 58.198 55.803 -0.115 0.000 0.843 193 Q CB -0.678 28.022 28.738 -0.063 0.000 0.904 193 Q HN 0.595 nan 8.270 nan 0.000 0.420 194 C N -0.223 119.019 119.300 -0.097 0.000 2.393 194 C HA -0.138 4.322 4.460 -0.000 0.000 0.276 194 C C 2.755 177.654 174.990 -0.152 0.000 1.215 194 C CA 1.410 60.388 59.018 -0.067 0.000 1.743 194 C CB -1.013 26.764 27.740 0.063 0.000 2.044 194 C HN 0.436 nan 8.230 nan 0.000 0.464 195 V N 1.200 120.926 119.914 -0.313 0.000 2.535 195 V HA -0.110 4.010 4.120 -0.000 0.000 0.246 195 V C 2.521 178.490 176.094 -0.209 0.000 1.045 195 V CA 1.790 63.900 62.300 -0.316 0.000 1.058 195 V CB -0.611 30.882 31.823 -0.550 0.000 0.689 195 V HN 0.511 nan 8.190 nan 0.000 0.461 196 M N 0.913 120.396 119.600 -0.196 0.000 2.476 196 M HA -0.071 4.409 4.480 -0.000 0.000 0.262 196 M C 2.208 178.456 176.300 -0.085 0.000 1.079 196 M CA 1.867 57.093 55.300 -0.125 0.000 1.104 196 M CB -1.137 31.397 32.600 -0.111 0.000 1.409 196 M HN 0.673 nan 8.290 nan 0.000 0.467 197 T N -2.523 111.981 114.554 -0.083 0.000 3.067 197 T HA 0.163 4.513 4.350 -0.000 0.000 0.257 197 T C 0.935 175.609 174.700 -0.043 0.000 1.105 197 T CA -0.088 61.980 62.100 -0.053 0.000 1.104 197 T CB -0.298 68.544 68.868 -0.044 0.000 0.925 197 T HN 0.034 nan 8.240 nan 0.000 0.498 198 V N 0.000 119.881 119.914 -0.055 0.000 2.409 198 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 198 V CA 0.000 62.275 62.300 -0.041 0.000 1.235 198 V CB 0.000 31.794 31.823 -0.049 0.000 1.184 198 V HN 0.000 nan 8.190 nan 0.000 0.556