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 1yjg_1_B DATA FIRST_RESID 45 DATA SEQUENCE TKNITDAVAF AKSVKDVHTL VKSIDELAKA IGKKIGANGL ETDADKNAKL DATA SEQUENCE ISGAYSVISA VDTKLASLEK KVGISDDLKG KITTVKNAST SFLTKAKSKT DATA SEQUENCE ADLGKDDVKD ADAKTAIDIA DTGAKDKGAE ELIKLNTAID ALLTSAEAAV DATA SEQUENCE TAAINAL 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 45 T HA 0.000 nan 4.350 nan 0.000 0.228 45 T C 0.000 174.699 174.700 -0.002 0.000 1.109 45 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 45 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 46 K N 1.769 122.168 120.400 -0.003 0.000 2.057 46 K HA 0.042 4.362 4.320 -0.000 0.000 0.206 46 K C 1.962 178.561 176.600 -0.002 0.000 1.050 46 K CA 1.983 58.268 56.287 -0.002 0.000 0.935 46 K CB -0.119 32.378 32.500 -0.005 0.000 0.715 46 K HN 0.281 nan 8.250 nan 0.000 0.439 47 N N 1.130 119.826 118.700 -0.006 0.000 2.112 47 N HA -0.286 4.454 4.740 -0.000 0.000 0.200 47 N C 1.737 177.249 175.510 0.003 0.000 1.011 47 N CA 1.922 54.968 53.050 -0.007 0.000 0.891 47 N CB -0.502 37.980 38.487 -0.009 0.000 1.060 47 N HN 0.323 nan 8.380 nan 0.000 0.478 48 I N 0.628 121.201 120.570 0.005 0.000 2.163 48 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 48 I C 1.680 177.807 176.117 0.017 0.000 1.085 48 I CA 1.414 62.720 61.300 0.011 0.000 1.347 48 I CB -0.257 37.748 38.000 0.008 0.000 1.044 48 I HN 0.141 nan 8.210 nan 0.000 0.408 49 T N 0.082 114.645 114.554 0.014 0.000 2.777 49 T HA -0.143 4.206 4.350 -0.000 0.000 0.266 49 T C 1.447 176.164 174.700 0.029 0.000 1.040 49 T CA 1.526 63.637 62.100 0.018 0.000 1.141 49 T CB -0.280 68.596 68.868 0.013 0.000 0.868 49 T HN 0.377 nan 8.240 nan 0.000 0.444 50 D N 1.117 121.533 120.400 0.027 0.000 2.277 50 D HA 0.135 4.775 4.640 -0.000 0.000 0.208 50 D C 2.166 178.508 176.300 0.069 0.000 0.962 50 D CA 0.647 54.670 54.000 0.039 0.000 0.865 50 D CB -0.194 40.614 40.800 0.015 0.000 0.939 50 D HN 0.404 nan 8.370 nan 0.000 0.510 51 A N 0.296 123.151 122.820 0.059 0.000 2.016 51 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 51 A C 2.380 180.034 177.584 0.117 0.000 1.162 51 A CA 0.473 52.566 52.037 0.092 0.000 0.662 51 A CB -0.267 18.764 19.000 0.052 0.000 0.812 51 A HN 0.104 nan 8.150 nan 0.000 0.450 52 V N -0.256 119.701 119.914 0.072 0.000 2.323 52 V HA -0.160 3.960 4.120 -0.000 0.000 0.244 52 V C 3.023 179.149 176.094 0.053 0.000 1.041 52 V CA 1.740 64.070 62.300 0.049 0.000 1.025 52 V CB -0.871 30.968 31.823 0.027 0.000 0.656 52 V HN 0.567 nan 8.190 nan 0.000 0.451 53 A N -0.740 122.120 122.820 0.067 0.000 1.972 53 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 53 A C 2.070 179.711 177.584 0.094 0.000 1.169 53 A CA 2.026 54.101 52.037 0.064 0.000 0.635 53 A CB -0.615 18.424 19.000 0.065 0.000 0.810 53 A HN 0.562 nan 8.150 nan 0.000 0.446 54 F N 0.680 120.626 119.950 -0.007 0.000 2.149 54 F HA 0.149 4.676 4.527 -0.001 0.000 0.294 54 F C 2.437 178.232 175.800 -0.009 0.000 1.095 54 F CA 0.995 58.991 58.000 -0.007 0.000 1.276 54 F CB -0.493 38.503 39.000 -0.007 0.000 1.023 54 F HN 0.207 nan 8.300 nan 0.000 0.480 55 A N 0.243 123.038 122.820 -0.042 0.000 2.070 55 A HA -0.175 4.144 4.320 -0.000 0.000 0.220 55 A C 2.303 179.789 177.584 -0.164 0.000 1.159 55 A CA 1.517 53.469 52.037 -0.142 0.000 0.656 55 A CB -0.752 18.241 19.000 -0.012 0.000 0.800 55 A HN 0.437 nan 8.150 nan 0.000 0.453 56 K N -0.290 120.045 120.400 -0.108 0.000 2.025 56 K HA -0.073 4.246 4.320 -0.000 0.000 0.207 56 K C 2.284 178.813 176.600 -0.119 0.000 1.049 56 K CA 1.461 57.697 56.287 -0.085 0.000 0.933 56 K CB -0.145 32.330 32.500 -0.042 0.000 0.714 56 K HN 0.474 nan 8.250 nan 0.000 0.438 57 S N 0.587 116.190 115.700 -0.162 0.000 2.383 57 S HA -0.092 4.377 4.470 -0.000 0.000 0.227 57 S C 1.944 176.407 174.600 -0.228 0.000 1.026 57 S CA 1.006 59.103 58.200 -0.172 0.000 0.981 57 S CB -0.033 63.072 63.200 -0.159 0.000 0.818 57 S HN 0.064 nan 8.310 nan 0.000 0.472 58 V N 1.701 121.391 119.914 -0.373 0.000 2.548 58 V HA -0.058 4.062 4.120 -0.000 0.000 0.249 58 V C 2.423 178.430 176.094 -0.145 0.000 1.055 58 V CA 1.352 63.462 62.300 -0.317 0.000 1.065 58 V CB -0.469 31.077 31.823 -0.462 0.000 0.681 58 V HN 0.249 nan 8.190 nan 0.000 0.462 59 K N 1.066 121.381 120.400 -0.142 0.000 2.097 59 K HA -0.178 4.142 4.320 -0.000 0.000 0.205 59 K C 1.785 178.374 176.600 -0.018 0.000 1.050 59 K CA 1.867 58.105 56.287 -0.082 0.000 0.938 59 K CB -0.745 31.698 32.500 -0.096 0.000 0.718 59 K HN 0.520 nan 8.250 nan 0.000 0.442 60 D N -0.578 119.794 120.400 -0.047 0.000 2.087 60 D HA -0.128 4.512 4.640 -0.000 0.000 0.192 60 D C 1.732 178.018 176.300 -0.024 0.000 0.993 60 D CA 1.726 55.706 54.000 -0.033 0.000 0.828 60 D CB -0.019 40.753 40.800 -0.046 0.000 0.968 60 D HN -0.005 nan 8.370 nan 0.000 0.448 61 V N 0.486 120.377 119.914 -0.037 0.000 2.407 61 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 61 V C 2.468 178.548 176.094 -0.024 0.000 1.055 61 V CA 1.962 64.238 62.300 -0.041 0.000 1.049 61 V CB -0.832 30.959 31.823 -0.053 0.000 0.662 61 V HN 0.459 nan 8.190 nan 0.000 0.455 62 H N 0.605 119.623 119.070 -0.087 0.000 2.290 62 H HA -0.172 4.383 4.556 -0.001 0.000 0.298 62 H C 2.375 177.663 175.328 -0.068 0.000 1.087 62 H CA 2.286 58.288 56.048 -0.075 0.000 1.291 62 H CB -0.185 29.534 29.762 -0.073 0.000 1.369 62 H HN 0.382 nan 8.280 nan 0.000 0.492 63 T N 1.717 116.324 114.554 0.089 0.000 2.788 63 T HA -0.089 4.260 4.350 -0.000 0.000 0.268 63 T C 2.428 177.095 174.700 -0.054 0.000 1.044 63 T CA 0.988 63.106 62.100 0.029 0.000 1.139 63 T CB -0.219 68.671 68.868 0.036 0.000 0.867 63 T HN 0.234 nan 8.240 nan 0.000 0.454 64 L N 0.544 121.730 121.223 -0.063 0.000 2.083 64 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 64 L C 2.580 179.373 176.870 -0.128 0.000 1.083 64 L CA 0.946 55.736 54.840 -0.082 0.000 0.752 64 L CB -0.524 41.490 42.059 -0.075 0.000 0.899 64 L HN 0.177 nan 8.230 nan 0.000 0.433 65 V N -0.465 119.347 119.914 -0.171 0.000 2.358 65 V HA -0.208 3.911 4.120 -0.000 0.000 0.246 65 V C 2.418 178.386 176.094 -0.211 0.000 1.047 65 V CA 1.377 63.546 62.300 -0.218 0.000 1.035 65 V CB -0.463 31.211 31.823 -0.249 0.000 0.658 65 V HN 0.376 nan 8.190 nan 0.000 0.452 66 K N 0.856 121.124 120.400 -0.221 0.000 2.288 66 K HA -0.046 4.274 4.320 -0.000 0.000 0.201 66 K C 2.381 178.919 176.600 -0.103 0.000 1.048 66 K CA 1.420 57.608 56.287 -0.165 0.000 0.956 66 K CB -0.714 31.695 32.500 -0.150 0.000 0.746 66 K HN 0.649 nan 8.250 nan 0.000 0.461 67 S N 1.162 116.805 115.700 -0.094 0.000 2.442 67 S HA -0.087 4.383 4.470 -0.000 0.000 0.236 67 S C 1.904 176.465 174.600 -0.065 0.000 1.007 67 S CA 0.518 58.679 58.200 -0.065 0.000 0.965 67 S CB -0.244 62.923 63.200 -0.055 0.000 0.773 67 S HN 0.060 nan 8.310 nan 0.000 0.504 68 I N 2.967 123.481 120.570 -0.093 0.000 2.361 68 I HA -0.111 4.059 4.170 -0.000 0.000 0.251 68 I C 1.776 177.859 176.117 -0.057 0.000 1.133 68 I CA 1.075 62.323 61.300 -0.087 0.000 1.413 68 I CB -1.539 36.373 38.000 -0.146 0.000 1.073 68 I HN 0.284 nan 8.210 nan 0.000 0.424 69 D N 0.967 121.331 120.400 -0.060 0.000 2.144 69 D HA -0.160 4.480 4.640 -0.000 0.000 0.199 69 D C 2.044 178.330 176.300 -0.025 0.000 0.984 69 D CA 0.922 54.899 54.000 -0.039 0.000 0.834 69 D CB -0.086 40.689 40.800 -0.041 0.000 0.955 69 D HN 0.348 nan 8.370 nan 0.000 0.465 70 E N 0.471 120.655 120.200 -0.026 0.000 2.106 70 E HA -0.053 4.296 4.350 -0.000 0.000 0.192 70 E C 2.493 179.087 176.600 -0.010 0.000 0.984 70 E CA 0.207 56.597 56.400 -0.016 0.000 0.806 70 E CB -0.255 29.435 29.700 -0.017 0.000 0.750 70 E HN 0.374 nan 8.360 nan 0.000 0.458 71 L N 0.485 121.701 121.223 -0.012 0.000 2.141 71 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 71 L C 2.468 179.341 176.870 0.006 0.000 1.094 71 L CA 0.906 55.745 54.840 -0.001 0.000 0.763 71 L CB -0.503 41.557 42.059 0.002 0.000 0.908 71 L HN 0.042 nan 8.230 nan 0.000 0.437 72 A N 0.140 122.961 122.820 0.002 0.000 2.019 72 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 72 A C 2.258 179.846 177.584 0.006 0.000 1.164 72 A CA 1.377 53.419 52.037 0.008 0.000 0.644 72 A CB -0.292 18.711 19.000 0.005 0.000 0.805 72 A HN 0.314 nan 8.150 nan 0.000 0.449 73 K N -0.425 119.976 120.400 0.002 0.000 2.362 73 K HA 0.056 4.376 4.320 -0.000 0.000 0.200 73 K C 1.682 178.284 176.600 0.004 0.000 1.046 73 K CA 0.808 57.096 56.287 0.002 0.000 0.952 73 K CB -0.135 32.364 32.500 -0.001 0.000 0.753 73 K HN 0.438 nan 8.250 nan 0.000 0.466 74 A N 0.881 123.704 122.820 0.006 0.000 2.275 74 A HA 0.142 4.462 4.320 -0.000 0.000 0.212 74 A C 0.669 178.259 177.584 0.009 0.000 1.201 74 A CA -0.226 51.815 52.037 0.007 0.000 0.843 74 A CB -0.142 18.862 19.000 0.007 0.000 0.873 74 A HN 0.109 nan 8.150 nan 0.000 0.492 75 I N 0.817 121.393 120.570 0.011 0.000 2.668 75 I HA 0.191 4.360 4.170 -0.000 0.000 0.285 75 I C 1.461 177.584 176.117 0.010 0.000 1.168 75 I CA 1.134 62.442 61.300 0.013 0.000 1.424 75 I CB 0.316 38.325 38.000 0.015 0.000 1.377 75 I HN 0.456 nan 8.210 nan 0.000 0.560 76 G N 5.175 113.980 108.800 0.009 0.000 2.295 76 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.287 76 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.287 76 G C -0.102 174.801 174.900 0.006 0.000 1.055 76 G CA -0.144 44.960 45.100 0.007 0.000 0.922 76 G HN 0.554 nan 8.290 nan 0.000 0.503 77 K N -0.230 120.173 120.400 0.006 0.000 2.498 77 K HA 0.476 4.796 4.320 -0.000 0.000 0.254 77 K C 0.119 176.722 176.600 0.005 0.000 0.933 77 K CA -0.781 55.508 56.287 0.005 0.000 0.806 77 K CB 2.488 34.990 32.500 0.005 0.000 1.301 77 K HN 0.564 nan 8.250 nan 0.000 0.432 78 K N 1.076 121.478 120.400 0.004 0.000 2.295 78 K HA 0.546 4.866 4.320 -0.000 0.000 0.239 78 K C -0.380 176.221 176.600 0.003 0.000 0.991 78 K CA -0.823 55.466 56.287 0.004 0.000 0.845 78 K CB 1.183 33.685 32.500 0.003 0.000 1.197 78 K HN 0.407 nan 8.250 nan 0.000 0.441 79 I N 2.388 122.960 120.570 0.003 0.000 2.308 79 I HA 0.188 4.357 4.170 -0.000 0.000 0.293 79 I C 0.555 176.673 176.117 0.002 0.000 1.078 79 I CA -0.190 61.111 61.300 0.002 0.000 1.292 79 I CB 0.840 38.841 38.000 0.003 0.000 1.423 79 I HN 0.821 nan 8.210 nan 0.000 0.493 80 G N 3.601 112.402 108.800 0.002 0.000 2.557 80 G HA2 0.480 4.439 3.960 -0.000 0.000 0.302 80 G HA3 0.480 4.439 3.960 -0.000 0.000 0.302 80 G C 0.862 175.763 174.900 0.001 0.000 1.311 80 G CA -0.096 45.005 45.100 0.002 0.000 1.030 80 G HN 0.668 nan 8.290 nan 0.000 0.509 81 A N -0.632 122.189 122.820 0.001 0.000 2.067 81 A HA 0.015 4.335 4.320 -0.000 0.000 0.219 81 A C 1.652 179.237 177.584 0.001 0.000 1.158 81 A CA 1.138 53.176 52.037 0.001 0.000 0.661 81 A CB -0.130 18.870 19.000 0.001 0.000 0.801 81 A HN 0.477 nan 8.150 nan 0.000 0.452 82 N N -0.903 117.797 118.700 0.001 0.000 2.200 82 N HA 0.340 5.079 4.740 -0.000 0.000 0.224 82 N C 0.563 176.073 175.510 0.001 0.000 1.179 82 N CA 0.925 53.976 53.050 0.001 0.000 0.877 82 N CB 1.220 39.708 38.487 0.001 0.000 1.072 82 N HN 0.555 nan 8.380 nan 0.000 0.519 83 G N 0.390 109.191 108.800 0.001 0.000 2.298 83 G HA2 -0.089 3.870 3.960 -0.000 0.000 0.309 83 G HA3 -0.089 3.870 3.960 -0.000 0.000 0.309 83 G C -1.247 173.654 174.900 0.001 0.000 1.279 83 G CA -0.988 44.112 45.100 0.001 0.000 1.042 83 G HN 0.051 nan 8.290 nan 0.000 0.480 84 L N 1.037 122.261 121.223 0.002 0.000 2.477 84 L HA 0.393 4.733 4.340 -0.000 0.000 0.272 84 L C 0.669 177.540 176.870 0.002 0.000 1.157 84 L CA 0.462 55.303 54.840 0.002 0.000 0.889 84 L CB 0.452 42.513 42.059 0.002 0.000 1.158 84 L HN 0.576 nan 8.230 nan 0.000 0.473 85 E N 1.316 121.517 120.200 0.002 0.000 2.277 85 E HA 0.303 4.653 4.350 -0.000 0.000 0.266 85 E C -0.722 175.880 176.600 0.002 0.000 0.901 85 E CA -0.768 55.633 56.400 0.002 0.000 0.782 85 E CB 1.907 31.608 29.700 0.002 0.000 1.228 85 E HN 0.436 nan 8.360 nan 0.000 0.424 86 T N 1.744 116.300 114.554 0.002 0.000 2.902 86 T HA 0.113 4.463 4.350 -0.000 0.000 0.301 86 T C -0.535 174.166 174.700 0.003 0.000 1.012 86 T CA 0.635 62.737 62.100 0.003 0.000 1.151 86 T CB 0.001 68.870 68.868 0.002 0.000 0.946 86 T HN 0.446 nan 8.240 nan 0.000 0.542 87 D N 1.575 121.977 120.400 0.003 0.000 2.668 87 D HA 0.371 5.010 4.640 -0.000 0.000 0.234 87 D C -0.046 176.257 176.300 0.003 0.000 1.349 87 D CA -0.341 53.661 54.000 0.003 0.000 0.889 87 D CB -0.041 40.761 40.800 0.003 0.000 1.520 87 D HN 0.691 nan 8.370 nan 0.000 0.521 88 A N 2.790 125.612 122.820 0.003 0.000 2.536 88 A HA 0.435 4.755 4.320 -0.000 0.000 0.234 88 A C 0.604 178.190 177.584 0.004 0.000 1.076 88 A CA 0.762 52.801 52.037 0.004 0.000 0.769 88 A CB 0.145 19.146 19.000 0.003 0.000 1.020 88 A HN 0.699 nan 8.150 nan 0.000 0.508 89 D N -0.603 119.800 120.400 0.004 0.000 3.841 89 D HA -0.218 4.421 4.640 -0.000 0.000 0.276 89 D C 0.099 176.402 176.300 0.004 0.000 2.088 89 D CA 1.557 55.560 54.000 0.004 0.000 1.152 89 D CB -0.678 40.124 40.800 0.002 0.000 0.944 89 D HN 0.974 nan 8.370 nan 0.000 1.144 90 K N -0.894 119.508 120.400 0.003 0.000 3.071 90 K HA -0.213 4.106 4.320 -0.000 0.000 0.265 90 K C 0.224 176.827 176.600 0.005 0.000 1.060 90 K CA 0.846 57.135 56.287 0.002 0.000 0.767 90 K CB -1.580 30.921 32.500 0.002 0.000 1.241 90 K HN 0.341 nan 8.250 nan 0.000 0.486 91 N N 0.026 118.730 118.700 0.007 0.000 2.398 91 N HA 0.031 4.771 4.740 -0.000 0.000 0.188 91 N C 1.807 177.324 175.510 0.013 0.000 1.122 91 N CA 0.750 53.806 53.050 0.012 0.000 0.866 91 N CB 0.194 38.690 38.487 0.015 0.000 0.970 91 N HN 0.463 nan 8.380 nan 0.000 0.462 92 A N 2.124 124.947 122.820 0.006 0.000 1.881 92 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 92 A C 2.200 179.788 177.584 0.008 0.000 1.215 92 A CA 1.827 53.865 52.037 0.002 0.000 0.648 92 A CB -0.440 18.556 19.000 -0.008 0.000 0.832 92 A HN 0.085 nan 8.150 nan 0.000 0.455 93 K N -0.931 119.473 120.400 0.008 0.000 2.147 93 K HA -0.069 4.250 4.320 -0.000 0.000 0.205 93 K C 1.783 178.399 176.600 0.027 0.000 1.049 93 K CA 1.196 57.491 56.287 0.013 0.000 0.936 93 K CB -0.504 32.002 32.500 0.010 0.000 0.722 93 K HN 0.477 nan 8.250 nan 0.000 0.446 94 L N 0.378 121.618 121.223 0.028 0.000 2.056 94 L HA -0.082 4.257 4.340 -0.000 0.000 0.207 94 L C 1.508 178.412 176.870 0.057 0.000 1.078 94 L CA 1.583 56.445 54.840 0.036 0.000 0.749 94 L CB -0.314 41.762 42.059 0.029 0.000 0.901 94 L HN 0.054 nan 8.230 nan 0.000 0.433 95 I N -0.759 119.848 120.570 0.062 0.000 2.315 95 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 95 I C 2.477 178.673 176.117 0.131 0.000 1.117 95 I CA 1.095 62.454 61.300 0.098 0.000 1.404 95 I CB -1.853 36.193 38.000 0.077 0.000 1.071 95 I HN 0.224 nan 8.210 nan 0.000 0.419 96 S N 1.206 116.956 115.700 0.083 0.000 2.382 96 S HA -0.086 4.384 4.470 -0.000 0.000 0.228 96 S C 2.178 176.863 174.600 0.142 0.000 1.027 96 S CA 1.261 59.514 58.200 0.089 0.000 0.991 96 S CB -0.645 62.571 63.200 0.027 0.000 0.823 96 S HN 0.616 nan 8.310 nan 0.000 0.469 97 G N 1.338 110.198 108.800 0.100 0.000 2.418 97 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.217 97 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.217 97 G C 1.552 176.510 174.900 0.096 0.000 1.158 97 G CA 0.837 45.987 45.100 0.083 0.000 0.771 97 G HN 0.572 nan 8.290 nan 0.000 0.545 98 A N -0.245 122.643 122.820 0.113 0.000 1.930 98 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 98 A C 2.175 179.854 177.584 0.159 0.000 1.175 98 A CA 1.610 53.707 52.037 0.100 0.000 0.627 98 A CB -0.609 18.465 19.000 0.123 0.000 0.815 98 A HN 0.482 nan 8.150 nan 0.000 0.443 99 Y N 0.421 120.807 120.300 0.143 0.000 2.145 99 Y HA -0.173 4.376 4.550 -0.000 0.000 0.286 99 Y C 2.941 178.905 175.900 0.106 0.000 1.145 99 Y CA 1.876 60.090 58.100 0.189 0.000 1.148 99 Y CB -0.343 38.192 38.460 0.126 0.000 0.981 99 Y HN 0.329 nan 8.280 nan 0.000 0.507 100 S N -0.913 114.931 115.700 0.240 0.000 2.370 100 S HA -0.184 4.286 4.470 -0.000 0.000 0.226 100 S C 2.006 176.615 174.600 0.015 0.000 1.033 100 S CA 1.611 59.889 58.200 0.130 0.000 1.011 100 S CB -0.797 62.474 63.200 0.118 0.000 0.852 100 S HN 0.313 nan 8.310 nan 0.000 0.457 101 V N 2.248 122.160 119.914 -0.003 0.000 2.358 101 V HA -0.103 4.017 4.120 -0.000 0.000 0.246 101 V C 2.303 178.336 176.094 -0.103 0.000 1.047 101 V CA 1.340 63.611 62.300 -0.049 0.000 1.035 101 V CB -0.535 31.255 31.823 -0.055 0.000 0.658 101 V HN 0.500 nan 8.190 nan 0.000 0.452 102 I N 0.168 120.647 120.570 -0.153 0.000 2.676 102 I HA -0.118 4.052 4.170 -0.000 0.000 0.259 102 I C 2.607 178.617 176.117 -0.178 0.000 1.194 102 I CA 1.590 62.764 61.300 -0.211 0.000 1.473 102 I CB -1.327 36.472 38.000 -0.335 0.000 1.096 102 I HN 0.383 nan 8.210 nan 0.000 0.443 103 S N 1.042 116.623 115.700 -0.199 0.000 2.387 103 S HA -0.044 4.425 4.470 -0.000 0.000 0.226 103 S C 2.224 176.777 174.600 -0.079 0.000 1.026 103 S CA 1.204 59.304 58.200 -0.165 0.000 0.972 103 S CB 0.026 63.142 63.200 -0.140 0.000 0.814 103 S HN 0.437 nan 8.310 nan 0.000 0.477 104 A N 0.723 123.505 122.820 -0.064 0.000 1.929 104 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 104 A C 2.304 179.857 177.584 -0.051 0.000 1.176 104 A CA 1.419 53.430 52.037 -0.043 0.000 0.628 104 A CB -0.892 18.087 19.000 -0.034 0.000 0.816 104 A HN 0.437 nan 8.150 nan 0.000 0.444 105 V N 0.330 120.201 119.914 -0.073 0.000 2.343 105 V HA -0.262 3.857 4.120 -0.000 0.000 0.247 105 V C 2.273 178.333 176.094 -0.057 0.000 1.051 105 V CA 2.526 64.782 62.300 -0.074 0.000 1.036 105 V CB -0.688 31.071 31.823 -0.107 0.000 0.654 105 V HN 0.702 nan 8.190 nan 0.000 0.451 106 D N -0.611 119.753 120.400 -0.059 0.000 2.117 106 D HA -0.155 4.484 4.640 -0.000 0.000 0.198 106 D C 2.196 178.483 176.300 -0.022 0.000 0.982 106 D CA 1.759 55.736 54.000 -0.038 0.000 0.828 106 D CB -0.014 40.761 40.800 -0.042 0.000 0.967 106 D HN 0.382 nan 8.370 nan 0.000 0.464 107 T N -0.295 114.245 114.554 -0.022 0.000 2.821 107 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 107 T C 1.793 176.489 174.700 -0.008 0.000 1.046 107 T CA 0.961 63.056 62.100 -0.010 0.000 1.139 107 T CB -0.110 68.754 68.868 -0.008 0.000 0.871 107 T HN 0.136 nan 8.240 nan 0.000 0.454 108 K N 0.638 121.029 120.400 -0.016 0.000 2.148 108 K HA 0.112 4.431 4.320 -0.000 0.000 0.204 108 K C 2.126 178.722 176.600 -0.008 0.000 1.050 108 K CA 0.795 57.074 56.287 -0.014 0.000 0.942 108 K CB -0.204 32.280 32.500 -0.026 0.000 0.724 108 K HN 0.273 nan 8.250 nan 0.000 0.446 109 L N 0.166 121.384 121.223 -0.009 0.000 2.109 109 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 109 L C 2.497 179.378 176.870 0.019 0.000 1.086 109 L CA 0.833 55.676 54.840 0.005 0.000 0.760 109 L CB -0.449 41.609 42.059 -0.001 0.000 0.910 109 L HN 0.182 nan 8.230 nan 0.000 0.437 110 A N -1.025 121.803 122.820 0.012 0.000 1.933 110 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 110 A C 2.536 180.133 177.584 0.021 0.000 1.175 110 A CA 2.117 54.164 52.037 0.016 0.000 0.628 110 A CB -0.600 18.407 19.000 0.011 0.000 0.814 110 A HN 0.342 nan 8.150 nan 0.000 0.444 111 S N -0.875 114.837 115.700 0.019 0.000 2.387 111 S HA 0.021 4.491 4.470 -0.000 0.000 0.226 111 S C 1.855 176.478 174.600 0.038 0.000 1.026 111 S CA 0.937 59.151 58.200 0.023 0.000 0.972 111 S CB -0.382 62.828 63.200 0.016 0.000 0.814 111 S HN 0.511 nan 8.310 nan 0.000 0.477 112 L N 1.002 122.253 121.223 0.047 0.000 2.201 112 L HA -0.053 4.287 4.340 -0.000 0.000 0.212 112 L C 2.427 179.357 176.870 0.101 0.000 1.105 112 L CA 1.227 56.120 54.840 0.089 0.000 0.775 112 L CB -0.348 41.767 42.059 0.094 0.000 0.913 112 L HN 0.439 nan 8.230 nan 0.000 0.440 113 E N -0.024 120.216 120.200 0.067 0.000 2.106 113 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 113 E C 1.485 178.108 176.600 0.038 0.000 0.984 113 E CA 0.894 57.326 56.400 0.053 0.000 0.806 113 E CB 0.131 29.853 29.700 0.037 0.000 0.750 113 E HN 0.411 nan 8.360 nan 0.000 0.458 114 K N 1.143 121.564 120.400 0.035 0.000 2.522 114 K HA 0.043 4.363 4.320 -0.000 0.000 0.194 114 K C 0.342 176.959 176.600 0.028 0.000 1.026 114 K CA 0.002 56.304 56.287 0.025 0.000 1.119 114 K CB 0.181 32.694 32.500 0.022 0.000 0.856 114 K HN -0.105 nan 8.250 nan 0.000 0.513 115 K N 1.407 121.832 120.400 0.041 0.000 2.295 115 K HA 0.094 4.414 4.320 -0.000 0.000 0.270 115 K C -0.370 176.241 176.600 0.017 0.000 1.011 115 K CA -0.298 56.016 56.287 0.044 0.000 0.953 115 K CB 0.949 33.502 32.500 0.088 0.000 0.956 115 K HN -0.166 nan 8.250 nan 0.000 0.477 116 V N 4.393 124.315 119.914 0.014 0.000 2.637 116 V HA 0.316 4.435 4.120 -0.000 0.000 0.296 116 V C 0.978 177.061 176.094 -0.017 0.000 1.046 116 V CA 1.580 63.880 62.300 -0.001 0.000 1.066 116 V CB 0.380 32.205 31.823 0.004 0.000 0.968 116 V HN 1.075 nan 8.190 nan 0.000 0.483 117 G N 5.866 114.648 108.800 -0.031 0.000 2.184 117 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.264 117 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.264 117 G C 0.131 174.977 174.900 -0.090 0.000 0.975 117 G CA 0.163 45.232 45.100 -0.051 0.000 0.642 117 G HN 0.667 nan 8.290 nan 0.000 0.536 118 I N 2.932 123.447 120.570 -0.092 0.000 2.421 118 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 118 I C 1.616 177.671 176.117 -0.103 0.000 1.089 118 I CA 0.137 61.354 61.300 -0.139 0.000 1.354 118 I CB 0.061 38.001 38.000 -0.100 0.000 1.413 118 I HN 0.454 nan 8.210 nan 0.000 0.513 119 S N 5.450 121.076 115.700 -0.123 0.000 2.634 119 S HA 0.122 4.591 4.470 -0.000 0.000 0.254 119 S C 0.918 175.480 174.600 -0.063 0.000 1.299 119 S CA -0.447 57.703 58.200 -0.083 0.000 0.974 119 S CB 1.079 64.227 63.200 -0.086 0.000 1.001 119 S HN 0.570 nan 8.310 nan 0.000 0.584 120 D N 0.398 120.771 120.400 -0.043 0.000 2.120 120 D HA -0.059 4.581 4.640 -0.000 0.000 0.202 120 D C 1.596 177.881 176.300 -0.025 0.000 0.972 120 D CA 1.520 55.503 54.000 -0.028 0.000 0.837 120 D CB -0.689 40.099 40.800 -0.020 0.000 0.989 120 D HN 0.806 nan 8.370 nan 0.000 0.469 121 D N 0.647 121.030 120.400 -0.029 0.000 2.106 121 D HA -0.155 4.485 4.640 -0.000 0.000 0.191 121 D C 2.284 178.573 176.300 -0.018 0.000 0.997 121 D CA 0.939 54.926 54.000 -0.021 0.000 0.834 121 D CB -0.157 40.628 40.800 -0.025 0.000 0.956 121 D HN 0.056 nan 8.370 nan 0.000 0.448 122 L N -0.054 121.141 121.223 -0.046 0.000 2.046 122 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 122 L C 2.623 179.493 176.870 -0.000 0.000 1.077 122 L CA 1.118 55.930 54.840 -0.046 0.000 0.747 122 L CB -0.361 41.584 42.059 -0.189 0.000 0.896 122 L HN 0.094 nan 8.230 nan 0.000 0.432 123 K N -0.272 120.117 120.400 -0.018 0.000 2.147 123 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 123 K C 1.935 178.549 176.600 0.023 0.000 1.049 123 K CA 1.296 57.589 56.287 0.010 0.000 0.936 123 K CB -0.211 32.287 32.500 -0.003 0.000 0.722 123 K HN 0.424 nan 8.250 nan 0.000 0.446 124 G N 1.229 110.038 108.800 0.015 0.000 2.408 124 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 124 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 124 G C 1.303 176.221 174.900 0.029 0.000 1.150 124 G CA 0.410 45.521 45.100 0.018 0.000 0.776 124 G HN 0.234 nan 8.290 nan 0.000 0.542 125 K N 0.002 120.425 120.400 0.039 0.000 2.097 125 K HA 0.071 4.391 4.320 -0.000 0.000 0.205 125 K C 2.406 179.045 176.600 0.065 0.000 1.050 125 K CA 0.689 57.008 56.287 0.053 0.000 0.938 125 K CB -0.201 32.341 32.500 0.070 0.000 0.718 125 K HN 0.331 nan 8.250 nan 0.000 0.442 126 I N 1.097 121.716 120.570 0.082 0.000 2.226 126 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 126 I C 2.197 178.345 176.117 0.051 0.000 1.100 126 I CA 1.261 62.612 61.300 0.085 0.000 1.374 126 I CB -0.419 37.649 38.000 0.113 0.000 1.057 126 I HN 0.138 nan 8.210 nan 0.000 0.413 127 T N -0.173 114.406 114.554 0.042 0.000 2.788 127 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 127 T C 1.876 176.591 174.700 0.026 0.000 1.044 127 T CA 1.893 64.011 62.100 0.030 0.000 1.139 127 T CB -0.286 68.597 68.868 0.025 0.000 0.867 127 T HN 0.358 nan 8.240 nan 0.000 0.454 128 T N 1.673 116.243 114.554 0.028 0.000 2.867 128 T HA -0.050 4.300 4.350 -0.000 0.000 0.268 128 T C 2.146 176.858 174.700 0.021 0.000 1.057 128 T CA 0.832 62.946 62.100 0.024 0.000 1.136 128 T CB -0.312 68.571 68.868 0.025 0.000 0.874 128 T HN 0.210 nan 8.240 nan 0.000 0.466 129 V N 1.346 121.274 119.914 0.022 0.000 2.323 129 V HA -0.081 4.038 4.120 -0.000 0.000 0.244 129 V C 2.406 178.503 176.094 0.006 0.000 1.041 129 V CA 1.526 63.833 62.300 0.012 0.000 1.025 129 V CB -0.522 31.308 31.823 0.011 0.000 0.656 129 V HN 0.373 nan 8.190 nan 0.000 0.451 130 K N 0.789 121.196 120.400 0.012 0.000 2.097 130 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 130 K C 1.963 178.571 176.600 0.014 0.000 1.049 130 K CA 1.809 58.102 56.287 0.009 0.000 0.933 130 K CB -0.233 32.276 32.500 0.014 0.000 0.717 130 K HN 0.408 nan 8.250 nan 0.000 0.442 131 N N 0.586 119.297 118.700 0.018 0.000 2.166 131 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 131 N C 1.561 177.087 175.510 0.028 0.000 1.019 131 N CA 1.450 54.513 53.050 0.021 0.000 0.856 131 N CB -0.420 38.080 38.487 0.020 0.000 0.993 131 N HN 0.365 nan 8.380 nan 0.000 0.426 132 A N 0.520 123.355 122.820 0.025 0.000 1.897 132 A HA -0.089 4.230 4.320 -0.000 0.000 0.215 132 A C 2.382 179.996 177.584 0.050 0.000 1.181 132 A CA 1.823 53.880 52.037 0.034 0.000 0.620 132 A CB -0.704 18.306 19.000 0.017 0.000 0.821 132 A HN 0.439 nan 8.150 nan 0.000 0.443 133 S N -1.059 114.655 115.700 0.023 0.000 2.368 133 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 133 S C 1.868 176.508 174.600 0.067 0.000 1.029 133 S CA 1.790 60.002 58.200 0.020 0.000 0.988 133 S CB -1.116 62.064 63.200 -0.033 0.000 0.838 133 S HN 0.431 nan 8.310 nan 0.000 0.462 134 T N 2.408 116.987 114.554 0.042 0.000 2.746 134 T HA -0.031 4.319 4.350 -0.000 0.000 0.267 134 T C 2.121 176.855 174.700 0.056 0.000 1.039 134 T CA 1.646 63.769 62.100 0.039 0.000 1.142 134 T CB -0.605 68.279 68.868 0.027 0.000 0.866 134 T HN 0.496 nan 8.240 nan 0.000 0.444 135 S N 0.743 116.482 115.700 0.065 0.000 2.382 135 S HA -0.035 4.435 4.470 -0.000 0.000 0.228 135 S C 1.608 176.254 174.600 0.077 0.000 1.027 135 S CA 0.831 59.066 58.200 0.059 0.000 0.991 135 S CB -0.421 62.813 63.200 0.057 0.000 0.823 135 S HN 0.563 nan 8.310 nan 0.000 0.469 136 F N 2.298 122.238 119.950 -0.017 0.000 2.113 136 F HA -0.043 4.485 4.527 0.000 0.000 0.297 136 F C 1.757 177.559 175.800 0.004 0.000 1.103 136 F CA 1.236 59.228 58.000 -0.014 0.000 1.248 136 F CB -0.344 38.633 39.000 -0.040 0.000 0.999 136 F HN 0.083 nan 8.300 nan 0.000 0.475 137 L N -0.372 120.896 121.223 0.076 0.000 2.017 137 L HA -0.234 4.105 4.340 -0.000 0.000 0.208 137 L C 2.398 179.299 176.870 0.051 0.000 1.073 137 L CA 1.843 56.689 54.840 0.009 0.000 0.745 137 L CB -1.309 40.730 42.059 -0.033 0.000 0.894 137 L HN 0.154 nan 8.230 nan 0.000 0.432 138 T N -0.602 113.963 114.554 0.018 0.000 2.684 138 T HA -0.232 4.118 4.350 -0.000 0.000 0.267 138 T C 1.937 176.617 174.700 -0.032 0.000 1.036 138 T CA 1.665 63.773 62.100 0.012 0.000 1.148 138 T CB -0.140 68.733 68.868 0.010 0.000 0.863 138 T HN 0.073 nan 8.240 nan 0.000 0.436 139 K N 1.815 122.163 120.400 -0.088 0.000 2.097 139 K HA 0.116 4.436 4.320 -0.000 0.000 0.206 139 K C 2.201 178.702 176.600 -0.165 0.000 1.049 139 K CA 1.467 57.680 56.287 -0.123 0.000 0.933 139 K CB -0.822 31.590 32.500 -0.145 0.000 0.717 139 K HN 0.260 nan 8.250 nan 0.000 0.442 140 A N 0.856 123.527 122.820 -0.249 0.000 1.873 140 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 140 A C 2.021 179.548 177.584 -0.094 0.000 1.186 140 A CA 1.803 53.720 52.037 -0.200 0.000 0.616 140 A CB -0.458 18.438 19.000 -0.173 0.000 0.823 140 A HN 0.365 nan 8.150 nan 0.000 0.442 141 K N 0.287 120.667 120.400 -0.033 0.000 2.057 141 K HA -0.136 4.183 4.320 -0.000 0.000 0.207 141 K C 2.344 178.910 176.600 -0.058 0.000 1.049 141 K CA 1.652 57.905 56.287 -0.057 0.000 0.931 141 K CB -0.233 32.269 32.500 0.003 0.000 0.714 141 K HN 0.649 nan 8.250 nan 0.000 0.440 142 S N 0.671 116.343 115.700 -0.047 0.000 2.474 142 S HA -0.041 4.429 4.470 -0.000 0.000 0.235 142 S C 1.226 175.797 174.600 -0.048 0.000 0.997 142 S CA 0.884 59.059 58.200 -0.041 0.000 0.949 142 S CB 0.104 63.283 63.200 -0.035 0.000 0.766 142 S HN 0.046 nan 8.310 nan 0.000 0.517 143 K N 1.509 121.872 120.400 -0.062 0.000 2.681 143 K HA 0.222 4.542 4.320 -0.000 0.000 0.211 143 K C 1.262 177.826 176.600 -0.060 0.000 1.075 143 K CA 0.292 56.545 56.287 -0.057 0.000 1.141 143 K CB -0.141 32.321 32.500 -0.063 0.000 0.896 143 K HN 0.442 nan 8.250 nan 0.000 0.470 144 T N -0.059 114.455 114.554 -0.065 0.000 2.881 144 T HA -0.108 4.242 4.350 -0.000 0.000 0.270 144 T C 1.708 176.376 174.700 -0.053 0.000 1.068 144 T CA 1.590 63.647 62.100 -0.072 0.000 1.131 144 T CB 0.146 68.967 68.868 -0.079 0.000 0.871 144 T HN 0.313 nan 8.240 nan 0.000 0.479 145 A N 0.857 123.652 122.820 -0.042 0.000 1.968 145 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 145 A C 2.130 179.696 177.584 -0.029 0.000 1.169 145 A CA 1.541 53.559 52.037 -0.032 0.000 0.638 145 A CB -0.276 18.709 19.000 -0.026 0.000 0.812 145 A HN 0.557 nan 8.150 nan 0.000 0.446 146 D N -0.381 120.001 120.400 -0.030 0.000 2.277 146 D HA 0.073 4.713 4.640 -0.000 0.000 0.209 146 D C 1.727 178.012 176.300 -0.024 0.000 0.970 146 D CA 0.704 54.690 54.000 -0.024 0.000 0.874 146 D CB 0.049 40.836 40.800 -0.023 0.000 0.982 146 D HN 0.443 nan 8.370 nan 0.000 0.504 147 L N -0.248 120.955 121.223 -0.034 0.000 2.463 147 L HA 0.256 4.596 4.340 -0.000 0.000 0.219 147 L C 1.932 178.780 176.870 -0.037 0.000 1.088 147 L CA 0.450 55.271 54.840 -0.032 0.000 0.849 147 L CB 0.328 42.362 42.059 -0.041 0.000 1.012 147 L HN -0.042 nan 8.230 nan 0.000 0.468 148 G N 0.701 109.473 108.800 -0.047 0.000 3.502 148 G HA2 0.106 4.066 3.960 -0.000 0.000 0.267 148 G HA3 0.106 4.066 3.960 -0.000 0.000 0.267 148 G C 0.409 175.288 174.900 -0.035 0.000 1.090 148 G CA -0.300 44.770 45.100 -0.049 0.000 0.795 148 G HN 0.271 nan 8.290 nan 0.000 0.535 149 K N -0.492 119.892 120.400 -0.027 0.000 2.102 149 K HA 0.375 4.695 4.320 -0.000 0.000 0.244 149 K C 0.111 176.702 176.600 -0.015 0.000 1.021 149 K CA -0.600 55.675 56.287 -0.020 0.000 0.913 149 K CB 1.320 33.809 32.500 -0.017 0.000 1.062 149 K HN -0.221 nan 8.250 nan 0.000 0.485 150 D N -0.247 120.146 120.400 -0.013 0.000 2.218 150 D HA -0.135 4.505 4.640 -0.000 0.000 0.204 150 D C -0.347 175.949 176.300 -0.007 0.000 0.976 150 D CA 1.536 55.530 54.000 -0.009 0.000 0.853 150 D CB 0.081 40.876 40.800 -0.008 0.000 0.939 150 D HN 0.525 nan 8.370 nan 0.000 0.481 151 D N 0.141 120.537 120.400 -0.007 0.000 2.429 151 D HA 0.104 4.744 4.640 -0.000 0.000 0.255 151 D C -1.072 175.226 176.300 -0.003 0.000 1.257 151 D CA -0.344 53.653 54.000 -0.004 0.000 0.890 151 D CB 0.939 41.737 40.800 -0.003 0.000 1.267 151 D HN -0.322 nan 8.370 nan 0.000 0.521 152 V N 4.296 124.208 119.914 -0.002 0.000 2.405 152 V HA 0.156 4.275 4.120 -0.000 0.000 0.264 152 V C 1.092 177.188 176.094 0.003 0.000 1.048 152 V CA -0.337 61.963 62.300 -0.001 0.000 0.966 152 V CB 0.416 32.240 31.823 0.001 0.000 1.015 152 V HN 0.217 nan 8.190 nan 0.000 0.477 153 K N 3.047 123.449 120.400 0.002 0.000 2.230 153 K HA 0.063 4.383 4.320 -0.000 0.000 0.253 153 K C 0.701 177.305 176.600 0.007 0.000 1.008 153 K CA -0.471 55.818 56.287 0.004 0.000 0.910 153 K CB 0.531 33.032 32.500 0.002 0.000 0.994 153 K HN 0.524 nan 8.250 nan 0.000 0.495 154 D N 1.271 121.675 120.400 0.007 0.000 2.116 154 D HA -0.202 4.437 4.640 -0.000 0.000 0.193 154 D C 1.749 178.055 176.300 0.011 0.000 0.998 154 D CA 1.933 55.938 54.000 0.009 0.000 0.836 154 D CB -0.226 40.578 40.800 0.008 0.000 0.951 154 D HN 0.646 nan 8.370 nan 0.000 0.449 155 A N 0.773 123.598 122.820 0.009 0.000 1.933 155 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 155 A C 1.804 179.395 177.584 0.011 0.000 1.175 155 A CA 1.704 53.747 52.037 0.009 0.000 0.628 155 A CB -0.380 18.624 19.000 0.007 0.000 0.814 155 A HN 0.132 nan 8.150 nan 0.000 0.444 156 D N -0.112 120.294 120.400 0.009 0.000 2.224 156 D HA 0.017 4.656 4.640 -0.000 0.000 0.205 156 D C 2.147 178.456 176.300 0.015 0.000 0.965 156 D CA 1.184 55.189 54.000 0.009 0.000 0.852 156 D CB -0.118 40.684 40.800 0.003 0.000 0.947 156 D HN 0.467 nan 8.370 nan 0.000 0.494 157 A N 1.421 124.252 122.820 0.019 0.000 1.897 157 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 157 A C 2.087 179.694 177.584 0.038 0.000 1.181 157 A CA 0.974 53.029 52.037 0.029 0.000 0.620 157 A CB -0.205 18.811 19.000 0.026 0.000 0.821 157 A HN 0.060 nan 8.150 nan 0.000 0.443 158 K N -0.236 120.181 120.400 0.030 0.000 2.148 158 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 158 K C 2.067 178.690 176.600 0.038 0.000 1.050 158 K CA 1.659 57.965 56.287 0.032 0.000 0.942 158 K CB -0.348 32.165 32.500 0.022 0.000 0.724 158 K HN 0.726 nan 8.250 nan 0.000 0.446 159 T N -1.603 112.970 114.554 0.032 0.000 3.007 159 T HA 0.019 4.368 4.350 -0.000 0.000 0.270 159 T C 1.835 176.563 174.700 0.047 0.000 1.107 159 T CA 0.897 63.015 62.100 0.031 0.000 1.118 159 T CB 0.062 68.940 68.868 0.017 0.000 0.889 159 T HN 0.147 nan 8.240 nan 0.000 0.506 160 A N 2.127 124.984 122.820 0.062 0.000 1.909 160 A HA 0.506 4.826 4.320 -0.000 0.000 0.209 160 A C 2.117 179.828 177.584 0.213 0.000 1.247 160 A CA 0.664 52.762 52.037 0.102 0.000 0.660 160 A CB -0.141 18.904 19.000 0.076 0.000 0.910 160 A HN 0.762 nan 8.150 nan 0.000 0.465 161 I N -3.993 116.671 120.570 0.157 0.000 4.050 161 I HA 0.355 4.525 4.170 -0.000 0.000 0.327 161 I C -0.644 175.509 176.117 0.059 0.000 1.473 161 I CA -0.197 61.184 61.300 0.135 0.000 1.124 161 I CB 0.646 38.719 38.000 0.122 0.000 1.129 161 I HN -0.039 nan 8.210 nan 0.000 0.428 162 D N 2.680 123.112 120.400 0.053 0.000 2.441 162 D HA 0.279 4.919 4.640 -0.000 0.000 0.231 162 D C 1.201 177.515 176.300 0.024 0.000 1.073 162 D CA -0.541 53.475 54.000 0.027 0.000 0.850 162 D CB 1.407 42.221 40.800 0.024 0.000 1.062 162 D HN 0.451 nan 8.370 nan 0.000 0.524 163 I N 1.185 121.761 120.570 0.009 0.000 2.676 163 I HA 0.040 4.210 4.170 -0.000 0.000 0.259 163 I C 1.504 177.625 176.117 0.007 0.000 1.194 163 I CA 0.662 61.966 61.300 0.007 0.000 1.473 163 I CB 0.135 38.129 38.000 -0.010 0.000 1.096 163 I HN 0.237 nan 8.210 nan 0.000 0.443 164 A N 0.769 123.592 122.820 0.005 0.000 2.178 164 A HA -0.042 4.278 4.320 -0.000 0.000 0.211 164 A C 0.815 178.404 177.584 0.008 0.000 1.157 164 A CA 0.238 52.278 52.037 0.005 0.000 0.780 164 A CB -0.743 18.259 19.000 0.003 0.000 0.828 164 A HN 0.565 nan 8.150 nan 0.000 0.476 165 D N 1.009 121.416 120.400 0.012 0.000 2.661 165 D HA -0.014 4.626 4.640 -0.000 0.000 0.244 165 D C 1.458 177.765 176.300 0.012 0.000 1.196 165 D CA 1.171 55.179 54.000 0.014 0.000 0.881 165 D CB 0.576 41.388 40.800 0.019 0.000 1.141 165 D HN 0.322 nan 8.370 nan 0.000 0.530 166 T N 0.693 115.252 114.554 0.009 0.000 3.160 166 T HA 0.192 4.542 4.350 -0.000 0.000 0.257 166 T C 1.167 175.872 174.700 0.008 0.000 1.147 166 T CA 0.157 62.262 62.100 0.008 0.000 1.064 166 T CB 0.091 68.963 68.868 0.006 0.000 0.949 166 T HN 0.309 nan 8.240 nan 0.000 0.526 167 G N 1.142 109.948 108.800 0.010 0.000 2.714 167 G HA2 0.605 4.564 3.960 -0.000 0.000 0.197 167 G HA3 0.605 4.564 3.960 -0.000 0.000 0.197 167 G C -0.214 174.693 174.900 0.010 0.000 1.449 167 G CA -0.542 44.563 45.100 0.009 0.000 1.065 167 G HN 0.626 nan 8.290 nan 0.000 0.575 168 A N -0.759 122.067 122.820 0.010 0.000 2.301 168 A HA 0.605 4.925 4.320 -0.000 0.000 0.298 168 A C 0.015 177.607 177.584 0.015 0.000 1.185 168 A CA -0.492 51.551 52.037 0.010 0.000 0.830 168 A CB 0.688 19.692 19.000 0.007 0.000 1.112 168 A HN 0.430 nan 8.150 nan 0.000 0.508 169 K N 1.810 122.221 120.400 0.018 0.000 3.101 169 K HA 0.116 4.436 4.320 -0.000 0.000 0.229 169 K C 0.028 176.641 176.600 0.022 0.000 1.232 169 K CA 0.032 56.334 56.287 0.026 0.000 1.210 169 K CB 0.451 32.969 32.500 0.031 0.000 1.284 169 K HN 0.754 nan 8.250 nan 0.000 0.448 170 D N 0.222 120.629 120.400 0.011 0.000 2.340 170 D HA -0.074 4.566 4.640 -0.000 0.000 0.220 170 D C 0.321 176.614 176.300 -0.012 0.000 1.039 170 D CA 0.235 54.235 54.000 0.001 0.000 0.866 170 D CB 0.361 41.160 40.800 -0.001 0.000 0.913 170 D HN 0.155 nan 8.370 nan 0.000 0.523 171 K N -0.279 120.114 120.400 -0.012 0.000 2.536 171 K HA 0.375 4.695 4.320 -0.000 0.000 0.203 171 K C 0.731 177.281 176.600 -0.083 0.000 1.063 171 K CA 0.188 56.450 56.287 -0.042 0.000 1.063 171 K CB 1.778 34.261 32.500 -0.027 0.000 0.843 171 K HN 0.192 nan 8.250 nan 0.000 0.521 172 G N 0.665 109.435 108.800 -0.050 0.000 2.901 172 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.194 172 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.194 172 G C 1.122 176.160 174.900 0.230 0.000 1.020 172 G CA 0.019 45.086 45.100 -0.055 0.000 0.787 172 G HN 0.200 nan 8.290 nan 0.000 0.477 173 A N 0.766 123.683 122.820 0.161 0.000 1.917 173 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 173 A C 1.960 179.608 177.584 0.108 0.000 1.182 173 A CA 2.674 54.795 52.037 0.139 0.000 0.633 173 A CB -0.398 18.650 19.000 0.081 0.000 0.819 173 A HN 0.610 nan 8.150 nan 0.000 0.448 174 E N -0.051 120.199 120.200 0.083 0.000 2.106 174 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 174 E C 1.803 178.451 176.600 0.080 0.000 0.984 174 E CA 1.596 58.033 56.400 0.062 0.000 0.806 174 E CB -0.226 29.499 29.700 0.041 0.000 0.750 174 E HN 0.628 nan 8.360 nan 0.000 0.458 175 E N -0.271 120.005 120.200 0.126 0.000 2.150 175 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 175 E C 1.791 178.489 176.600 0.163 0.000 0.985 175 E CA 0.814 57.309 56.400 0.159 0.000 0.814 175 E CB -0.243 29.586 29.700 0.215 0.000 0.752 175 E HN 0.241 nan 8.360 nan 0.000 0.466 176 L N 0.248 121.584 121.223 0.189 0.000 2.156 176 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 176 L C 1.774 178.629 176.870 -0.026 0.000 1.095 176 L CA 1.359 56.199 54.840 -0.001 0.000 0.770 176 L CB -0.138 41.897 42.059 -0.040 0.000 0.914 176 L HN 0.139 nan 8.230 nan 0.000 0.439 177 I N -0.549 120.030 120.570 0.014 0.000 2.202 177 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 177 I C 2.306 178.421 176.117 -0.004 0.000 1.091 177 I CA 1.281 62.581 61.300 -0.001 0.000 1.368 177 I CB -0.280 37.727 38.000 0.013 0.000 1.058 177 I HN 0.225 nan 8.210 nan 0.000 0.410 178 K N 0.170 120.577 120.400 0.012 0.000 2.211 178 K HA -0.184 4.136 4.320 -0.000 0.000 0.203 178 K C 2.004 178.603 176.600 -0.002 0.000 1.050 178 K CA 1.037 57.331 56.287 0.011 0.000 0.945 178 K CB -0.199 32.315 32.500 0.024 0.000 0.732 178 K HN 0.172 nan 8.250 nan 0.000 0.451 179 L N 1.906 123.119 121.223 -0.016 0.000 2.056 179 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 179 L C 1.593 178.424 176.870 -0.064 0.000 1.078 179 L CA 1.710 56.523 54.840 -0.045 0.000 0.749 179 L CB -0.656 41.349 42.059 -0.090 0.000 0.901 179 L HN 0.153 nan 8.230 nan 0.000 0.433 180 N N -0.979 117.676 118.700 -0.076 0.000 2.120 180 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 180 N C 1.555 177.040 175.510 -0.041 0.000 1.024 180 N CA 2.007 55.004 53.050 -0.089 0.000 0.852 180 N CB -0.083 38.353 38.487 -0.084 0.000 1.003 180 N HN 0.439 nan 8.380 nan 0.000 0.424 181 T N 1.003 115.546 114.554 -0.018 0.000 2.746 181 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 181 T C 1.982 176.690 174.700 0.012 0.000 1.039 181 T CA 1.230 63.331 62.100 0.003 0.000 1.142 181 T CB -0.157 68.714 68.868 0.005 0.000 0.866 181 T HN 0.321 nan 8.240 nan 0.000 0.444 182 A N 0.810 123.634 122.820 0.006 0.000 1.929 182 A HA 0.068 4.388 4.320 -0.000 0.000 0.216 182 A C 2.188 179.787 177.584 0.026 0.000 1.176 182 A CA 0.841 52.888 52.037 0.016 0.000 0.628 182 A CB -0.542 18.464 19.000 0.010 0.000 0.816 182 A HN 0.421 nan 8.150 nan 0.000 0.444 183 I N 0.230 120.810 120.570 0.017 0.000 2.439 183 I HA -0.116 4.053 4.170 -0.000 0.000 0.251 183 I C 1.209 177.413 176.117 0.146 0.000 1.139 183 I CA 1.354 62.685 61.300 0.051 0.000 1.438 183 I CB -0.336 37.657 38.000 -0.012 0.000 1.085 183 I HN 0.208 nan 8.210 nan 0.000 0.427 184 D N 0.812 121.290 120.400 0.129 0.000 2.117 184 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 184 D C 2.279 178.624 176.300 0.076 0.000 0.982 184 D CA 1.479 55.571 54.000 0.154 0.000 0.828 184 D CB -0.306 40.560 40.800 0.110 0.000 0.967 184 D HN 0.432 nan 8.370 nan 0.000 0.464 185 A N 0.665 123.520 122.820 0.057 0.000 1.877 185 A HA -0.123 4.196 4.320 -0.000 0.000 0.216 185 A C 2.158 179.772 177.584 0.051 0.000 1.186 185 A CA 0.979 53.042 52.037 0.044 0.000 0.620 185 A CB -0.766 18.256 19.000 0.038 0.000 0.822 185 A HN 0.243 nan 8.150 nan 0.000 0.443 186 L N -0.945 120.314 121.223 0.060 0.000 2.083 186 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 186 L C 2.208 179.111 176.870 0.054 0.000 1.083 186 L CA 1.767 56.653 54.840 0.077 0.000 0.752 186 L CB -0.437 41.664 42.059 0.070 0.000 0.899 186 L HN 0.359 nan 8.230 nan 0.000 0.433 187 L N -1.377 119.852 121.223 0.011 0.000 2.156 187 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 187 L C 2.261 179.106 176.870 -0.040 0.000 1.095 187 L CA 2.024 56.826 54.840 -0.064 0.000 0.770 187 L CB -0.778 41.170 42.059 -0.185 0.000 0.914 187 L HN 0.258 nan 8.230 nan 0.000 0.439 188 T N -1.103 113.444 114.554 -0.012 0.000 2.777 188 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 188 T C 1.905 176.618 174.700 0.023 0.000 1.040 188 T CA 1.647 63.745 62.100 -0.003 0.000 1.141 188 T CB -0.190 68.682 68.868 0.006 0.000 0.868 188 T HN 0.408 nan 8.240 nan 0.000 0.444 189 S N 1.366 117.096 115.700 0.050 0.000 2.406 189 S HA 0.099 4.568 4.470 -0.000 0.000 0.228 189 S C 2.504 177.172 174.600 0.114 0.000 1.020 189 S CA 0.731 58.974 58.200 0.071 0.000 0.965 189 S CB -0.343 62.905 63.200 0.081 0.000 0.798 189 S HN 0.562 nan 8.310 nan 0.000 0.488 190 A N 1.651 124.568 122.820 0.163 0.000 1.968 190 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 190 A C 1.927 179.584 177.584 0.121 0.000 1.169 190 A CA 0.924 53.112 52.037 0.251 0.000 0.638 190 A CB -0.311 18.789 19.000 0.168 0.000 0.812 190 A HN 0.486 nan 8.150 nan 0.000 0.446 191 E N -0.499 119.727 120.200 0.044 0.000 2.371 191 E HA 0.106 4.456 4.350 -0.000 0.000 0.194 191 E C 2.014 178.624 176.600 0.017 0.000 1.012 191 E CA 0.489 56.895 56.400 0.011 0.000 0.860 191 E CB -0.048 29.636 29.700 -0.028 0.000 0.811 191 E HN 0.621 nan 8.360 nan 0.000 0.502 192 A N 1.235 124.071 122.820 0.027 0.000 1.903 192 A HA 0.119 4.439 4.320 -0.000 0.000 0.213 192 A C 2.342 179.939 177.584 0.023 0.000 1.185 192 A CA 1.045 53.093 52.037 0.019 0.000 0.628 192 A CB -0.284 18.727 19.000 0.018 0.000 0.830 192 A HN 0.250 nan 8.150 nan 0.000 0.446 193 A N -0.443 122.400 122.820 0.037 0.000 1.972 193 A HA 0.008 4.327 4.320 -0.000 0.000 0.219 193 A C 2.181 179.784 177.584 0.030 0.000 1.169 193 A CA 1.712 53.767 52.037 0.030 0.000 0.635 193 A CB -0.799 18.224 19.000 0.039 0.000 0.810 193 A HN 0.333 nan 8.150 nan 0.000 0.446 194 V N -0.446 119.492 119.914 0.040 0.000 2.358 194 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 194 V C 2.731 178.835 176.094 0.016 0.000 1.047 194 V CA 2.483 64.801 62.300 0.031 0.000 1.035 194 V CB -0.911 30.929 31.823 0.028 0.000 0.658 194 V HN 0.610 nan 8.190 nan 0.000 0.452 195 T N 0.044 114.605 114.554 0.012 0.000 2.867 195 T HA -0.068 4.282 4.350 -0.000 0.000 0.268 195 T C 1.928 176.631 174.700 0.005 0.000 1.057 195 T CA 1.324 63.427 62.100 0.006 0.000 1.136 195 T CB -0.256 68.614 68.868 0.004 0.000 0.874 195 T HN 0.552 nan 8.240 nan 0.000 0.466 196 A N 1.111 123.935 122.820 0.006 0.000 1.970 196 A HA 0.370 4.690 4.320 -0.000 0.000 0.216 196 A C 2.561 180.146 177.584 0.001 0.000 1.170 196 A CA 1.375 53.413 52.037 0.002 0.000 0.645 196 A CB -0.779 18.222 19.000 0.001 0.000 0.816 196 A HN 0.475 nan 8.150 nan 0.000 0.447 197 A N 0.006 122.829 122.820 0.004 0.000 1.897 197 A HA 0.002 4.321 4.320 -0.000 0.000 0.215 197 A C 2.074 179.660 177.584 0.003 0.000 1.181 197 A CA 1.361 53.400 52.037 0.003 0.000 0.620 197 A CB -0.517 18.487 19.000 0.007 0.000 0.821 197 A HN 0.453 nan 8.150 nan 0.000 0.443 198 I N 0.213 120.785 120.570 0.004 0.000 2.252 198 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 198 I C 1.875 177.993 176.117 0.001 0.000 1.102 198 I CA 1.044 62.345 61.300 0.002 0.000 1.385 198 I CB -0.338 37.663 38.000 0.003 0.000 1.064 198 I HN 0.285 nan 8.210 nan 0.000 0.414 199 N N 1.019 119.720 118.700 0.001 0.000 2.309 199 N HA -0.087 4.653 4.740 -0.000 0.000 0.182 199 N C 1.767 177.277 175.510 -0.001 0.000 1.018 199 N CA 1.348 54.398 53.050 -0.000 0.000 0.876 199 N CB -0.234 38.253 38.487 -0.000 0.000 0.972 199 N HN 0.339 nan 8.380 nan 0.000 0.434 200 A N 0.422 123.242 122.820 -0.001 0.000 2.067 200 A HA 0.111 4.430 4.320 -0.000 0.000 0.217 200 A C 1.230 178.814 177.584 -0.001 0.000 1.156 200 A CA 0.464 52.500 52.037 -0.002 0.000 0.683 200 A CB -0.076 18.922 19.000 -0.002 0.000 0.808 200 A HN 0.122 nan 8.150 nan 0.000 0.455 201 L N 0.000 121.223 121.223 -0.001 0.000 2.949 201 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 201 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 201 L CB 0.000 42.059 42.059 0.000 0.000 0.961 201 L HN 0.000 nan 8.230 nan 0.000 0.502