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 1sgy_1_E DATA FIRST_RESID 16 DATA SEQUENCE ISGGXXXXXX XXXDAIYSSX XXXTGRcSLG FNSTYYFLTA GHcTDXGATT DATA SEQUENCE WWAXXXXXXX XXNSARTTVL GTTSGSXSFX XXXPNNDYGI VRYTNTTIPK DATA SEQUENCE DGTVGGQDIT SAANATVGMA VTRRGSTTXX XXXXXXXXXX GTHSGSVTAL DATA SEQUENCE NATVNYGGGD VVYGMIRTNX XXXXVcPGDS GGPLYSGXXX XTRAIGLTSG DATA SEQUENCE GSGNcSSGGT TFFQPVTEAS AYGVSVY 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.106 176.117 -0.018 0.000 1.063 16 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 16 I CB 0.000 38.017 38.000 0.029 0.000 1.214 17 S N 4.233 119.899 115.700 -0.057 0.000 2.732 17 S HA 0.822 5.292 4.470 0.001 0.000 0.293 17 S C -0.035 174.482 174.600 -0.138 0.000 1.159 17 S CA -0.283 57.870 58.200 -0.078 0.000 0.847 17 S CB 1.322 64.476 63.200 -0.077 0.000 1.169 17 S HN 1.087 nan 8.310 nan 0.000 0.501 18 G N -0.329 108.365 108.800 -0.177 0.000 2.305 18 G HA2 0.500 4.461 3.960 0.001 0.000 0.243 18 G HA3 0.500 4.461 3.960 0.001 0.000 0.243 18 G C 0.747 175.514 174.900 -0.221 0.000 1.288 18 G CA 0.397 45.331 45.100 -0.276 0.000 0.901 18 G HN 1.893 nan 8.290 nan 0.000 0.516 30 A N 0.730 123.490 122.820 -0.101 0.000 2.425 30 A HA 0.642 4.963 4.320 0.001 0.000 0.242 30 A C 0.312 177.787 177.584 -0.181 0.000 1.077 30 A CA -0.062 51.860 52.037 -0.193 0.000 0.781 30 A CB -0.011 18.861 19.000 -0.214 0.000 1.020 30 A HN 0.515 nan 8.150 nan 0.000 0.494 31 I N -1.715 118.701 120.570 -0.256 0.000 2.619 31 I HA 0.703 4.874 4.170 0.001 0.000 0.292 31 I C -1.782 174.390 176.117 0.091 0.000 1.100 31 I CA -0.849 60.456 61.300 0.008 0.000 1.043 31 I CB 1.966 39.918 38.000 -0.080 0.000 1.239 31 I HN 0.536 nan 8.210 nan 0.000 0.420 32 Y N 3.452 124.061 120.300 0.515 0.000 2.376 32 Y HA 0.644 5.196 4.550 0.003 0.000 0.340 32 Y C 0.598 176.667 175.900 0.282 0.000 0.965 32 Y CA -0.468 57.857 58.100 0.375 0.000 1.078 32 Y CB 2.305 40.915 38.460 0.251 0.000 1.193 32 Y HN 0.824 nan 8.280 nan 0.000 0.452 33 S N 0.267 115.967 115.700 -0.001 0.000 2.753 33 S HA 0.618 5.089 4.470 0.001 0.000 0.302 33 S C 0.053 174.642 174.600 -0.019 0.000 1.104 33 S CA -0.837 57.063 58.200 -0.500 0.000 0.968 33 S CB 1.286 63.753 63.200 -1.221 0.000 1.278 33 S HN 0.497 nan 8.310 nan 0.000 0.549 40 G N 0.768 109.586 108.800 0.030 0.000 2.578 40 G HA2 0.626 4.587 3.960 0.001 0.000 0.302 40 G HA3 0.626 4.587 3.960 0.001 0.000 0.302 40 G C -2.089 172.874 174.900 0.105 0.000 1.243 40 G CA -0.717 44.425 45.100 0.072 0.000 0.843 40 G HN 0.457 nan 8.290 nan 0.000 0.486 41 R N -0.981 119.549 120.500 0.050 0.000 2.534 41 R HA 0.703 5.044 4.340 0.001 0.000 0.301 41 R C -0.873 175.403 176.300 -0.040 0.000 0.961 41 R CA -0.391 55.654 56.100 -0.091 0.000 0.871 41 R CB 1.445 31.595 30.300 -0.251 0.000 1.170 41 R HN 0.659 nan 8.270 nan 0.000 0.446 42 c N 0.513 119.101 118.600 -0.020 0.000 3.292 42 c HA 0.698 5.269 4.570 0.001 0.000 0.369 42 c C -0.534 173.478 174.090 -0.130 0.000 2.360 42 c CA -0.489 55.818 56.329 -0.038 0.000 1.526 42 c CB 2.262 44.776 42.510 0.006 0.000 2.784 42 c HN 0.839 nan 8.230 nan 0.000 0.490 43 S N 0.124 115.734 115.700 -0.149 0.000 2.542 43 S HA 0.587 5.058 4.470 0.001 0.000 0.293 43 S C -1.011 173.438 174.600 -0.253 0.000 1.089 43 S CA -0.350 57.740 58.200 -0.184 0.000 0.961 43 S CB 1.359 64.484 63.200 -0.123 0.000 1.062 43 S HN 0.585 nan 8.310 nan 0.000 0.483 44 L N 2.907 123.929 121.223 -0.335 0.000 2.410 44 L HA 0.420 4.760 4.340 0.001 0.000 0.273 44 L C 1.260 177.950 176.870 -0.300 0.000 1.152 44 L CA 0.237 54.815 54.840 -0.438 0.000 0.855 44 L CB 0.448 42.171 42.059 -0.561 0.000 1.129 44 L HN 0.895 nan 8.230 nan 0.000 0.463 45 G N 4.487 113.160 108.800 -0.210 0.000 2.658 45 G HA2 0.053 4.014 3.960 0.001 0.000 0.217 45 G HA3 0.053 4.014 3.960 0.001 0.000 0.217 45 G C -0.321 174.243 174.900 -0.560 0.000 1.319 45 G CA 0.048 44.968 45.100 -0.300 0.000 0.885 45 G HN 0.459 nan 8.290 nan 0.000 0.553 46 F N -0.179 119.799 119.950 0.048 0.000 2.578 46 F HA 0.466 4.994 4.527 0.001 0.000 0.311 46 F C -0.065 175.801 175.800 0.109 0.000 1.094 46 F CA -1.178 56.838 58.000 0.025 0.000 0.923 46 F CB 1.693 40.698 39.000 0.008 0.000 1.230 46 F HN -0.039 nan 8.300 nan 0.000 0.450 47 N N -0.066 118.789 118.700 0.259 0.000 2.379 47 N HA 0.071 4.811 4.740 0.001 0.000 0.260 47 N C 0.939 176.634 175.510 0.308 0.000 1.254 47 N CA 0.239 53.499 53.050 0.350 0.000 0.958 47 N CB 0.909 39.536 38.487 0.233 0.000 1.208 47 N HN 0.652 nan 8.380 nan 0.000 0.532 48 S N -1.680 113.923 115.700 -0.162 0.000 2.693 48 S HA -0.061 4.410 4.470 0.001 0.000 0.243 48 S C 0.360 174.798 174.600 -0.269 0.000 0.973 48 S CA 0.324 58.406 58.200 -0.197 0.000 0.969 48 S CB -0.751 62.403 63.200 -0.076 0.000 0.771 48 S HN 0.407 nan 8.310 nan 0.000 0.542 49 T N 2.507 116.882 114.554 -0.298 0.000 2.749 49 T HA 0.426 4.777 4.350 0.001 0.000 0.287 49 T C -0.914 173.525 174.700 -0.434 0.000 0.970 49 T CA -0.353 61.571 62.100 -0.294 0.000 0.980 49 T CB 0.274 69.043 68.868 -0.164 0.000 0.924 49 T HN 0.242 nan 8.240 nan 0.000 0.456 50 Y N 2.729 122.919 120.300 -0.184 0.000 2.320 50 Y HA 0.538 5.089 4.550 0.001 0.000 0.334 50 Y C -0.170 175.728 175.900 -0.004 0.000 1.055 50 Y CA -0.549 57.556 58.100 0.009 0.000 1.143 50 Y CB 0.772 39.225 38.460 -0.013 0.000 1.193 50 Y HN 0.592 nan 8.280 nan 0.000 0.477 51 Y N 2.229 122.802 120.300 0.455 0.000 2.669 51 Y HA 0.623 5.174 4.550 0.002 0.000 0.335 51 Y C -0.859 175.213 175.900 0.286 0.000 1.116 51 Y CA -1.799 56.419 58.100 0.198 0.000 1.081 51 Y CB 1.638 40.083 38.460 -0.026 0.000 1.297 51 Y HN 0.417 nan 8.280 nan 0.000 0.484 52 F N -0.755 119.250 119.950 0.092 0.000 2.599 52 F HA 0.854 5.381 4.527 0.000 0.000 0.311 52 F C -1.971 173.805 175.800 -0.040 0.000 1.076 52 F CA -1.509 56.514 58.000 0.038 0.000 0.937 52 F CB 0.894 39.835 39.000 -0.098 0.000 1.282 52 F HN 0.214 nan 8.300 nan 0.000 0.460 53 L N 2.061 123.486 121.223 0.338 0.000 2.343 53 L HA 0.792 5.133 4.340 0.001 0.000 0.275 53 L C 0.210 177.226 176.870 0.242 0.000 1.056 53 L CA -0.504 54.465 54.840 0.216 0.000 0.804 53 L CB 1.878 44.094 42.059 0.262 0.000 1.203 53 L HN 1.025 nan 8.230 nan 0.000 0.440 54 T N 0.397 115.018 114.554 0.111 0.000 2.645 54 T HA 0.659 5.010 4.350 0.001 0.000 0.300 54 T C -1.213 173.489 174.700 0.002 0.000 1.210 54 T CA -0.095 62.014 62.100 0.015 0.000 1.034 54 T CB 1.367 70.167 68.868 -0.112 0.000 1.537 54 T HN 0.668 nan 8.240 nan 0.000 0.492 55 A N 0.094 122.844 122.820 -0.116 0.000 2.407 55 A HA 0.558 4.879 4.320 0.001 0.000 0.248 55 A C 1.556 179.011 177.584 -0.215 0.000 1.082 55 A CA 0.414 52.337 52.037 -0.190 0.000 0.785 55 A CB -0.197 18.499 19.000 -0.506 0.000 1.020 55 A HN 1.100 nan 8.150 nan 0.000 0.489 56 G N 0.439 109.177 108.800 -0.102 0.000 2.422 56 G HA2 -0.205 3.756 3.960 0.001 0.000 0.218 56 G HA3 -0.205 3.756 3.960 0.001 0.000 0.218 56 G C 1.227 176.004 174.900 -0.204 0.000 1.140 56 G CA 1.155 46.235 45.100 -0.032 0.000 0.775 56 G HN 1.042 nan 8.290 nan 0.000 0.545 57 H N -0.735 117.992 119.070 -0.570 0.000 2.521 57 H HA 0.024 4.581 4.556 0.001 0.000 0.286 57 H C 2.017 177.152 175.328 -0.321 0.000 1.034 57 H CA 1.104 56.608 56.048 -0.905 0.000 1.278 57 H CB -0.716 28.086 29.762 -1.601 0.000 1.386 57 H HN 0.319 nan 8.280 nan 0.000 0.567 58 c N 1.437 119.743 118.600 -0.490 0.000 2.519 58 c HA -0.035 4.536 4.570 0.001 0.000 0.281 58 c C 3.004 177.247 174.090 0.255 0.000 1.331 58 c CA 1.266 57.551 56.329 -0.072 0.000 1.725 58 c CB -0.504 41.964 42.510 -0.071 0.000 2.079 58 c HN 0.815 nan 8.230 nan 0.000 0.496 59 T N -1.000 113.651 114.554 0.162 0.000 3.055 59 T HA -0.056 4.295 4.350 0.001 0.000 0.265 59 T C 0.380 175.188 174.700 0.181 0.000 1.111 59 T CA 0.734 63.006 62.100 0.287 0.000 1.118 59 T CB -0.358 68.594 68.868 0.140 0.000 0.909 59 T HN 0.511 nan 8.240 nan 0.000 0.501 63 A N 0.544 123.369 122.820 0.007 0.000 2.306 63 A HA 0.755 5.076 4.320 0.001 0.000 0.314 63 A C 1.226 178.760 177.584 -0.083 0.000 1.164 63 A CA 0.735 52.703 52.037 -0.115 0.000 0.822 63 A CB 1.034 19.892 19.000 -0.236 0.000 1.130 63 A HN 0.710 nan 8.150 nan 0.000 0.496 64 T N -1.196 113.259 114.554 -0.165 0.000 3.111 64 T HA 0.193 4.544 4.350 0.001 0.000 0.236 64 T C 0.708 175.294 174.700 -0.191 0.000 0.984 64 T CA 1.023 63.058 62.100 -0.109 0.000 1.195 64 T CB -0.395 68.428 68.868 -0.075 0.000 0.929 64 T HN 0.522 nan 8.240 nan 0.000 0.431 65 T N 1.646 115.976 114.554 -0.372 0.000 2.902 65 T HA 0.558 4.909 4.350 0.001 0.000 0.283 65 T C -1.586 172.582 174.700 -0.886 0.000 1.009 65 T CA -0.536 61.209 62.100 -0.593 0.000 1.051 65 T CB 1.043 69.425 68.868 -0.811 0.000 0.999 65 T HN 0.420 nan 8.240 nan 0.000 0.474 66 W N 1.460 122.436 121.300 -0.539 0.000 2.702 66 W HA 0.612 5.274 4.660 0.003 0.000 0.331 66 W C -0.801 175.523 176.519 -0.325 0.000 1.049 66 W CA -0.746 56.470 57.345 -0.215 0.000 1.230 66 W CB 1.233 30.718 29.460 0.043 0.000 1.408 66 W HN 0.486 nan 8.180 nan 0.000 0.492 67 W N 1.293 122.811 121.300 0.363 0.000 2.820 67 W HA 0.723 5.382 4.660 -0.002 0.000 0.350 67 W C 0.015 176.740 176.519 0.343 0.000 1.116 67 W CA -1.476 56.032 57.345 0.272 0.000 1.146 67 W CB 1.324 30.873 29.460 0.147 0.000 1.433 67 W HN 0.413 nan 8.180 nan 0.000 0.561 79 S N -0.869 114.161 115.700 -1.117 0.000 2.442 79 S HA -0.056 4.415 4.470 0.001 0.000 0.236 79 S C 1.591 175.856 174.600 -0.559 0.000 1.007 79 S CA 1.024 58.563 58.200 -1.102 0.000 0.965 79 S CB -0.483 62.359 63.200 -0.597 0.000 0.773 79 S HN 0.865 nan 8.310 nan 0.000 0.504 80 A N 0.873 123.454 122.820 -0.398 0.000 2.206 80 A HA 0.351 4.672 4.320 0.001 0.000 0.211 80 A C 1.043 178.392 177.584 -0.393 0.000 1.158 80 A CA 0.174 52.028 52.037 -0.305 0.000 0.761 80 A CB -0.465 18.419 19.000 -0.193 0.000 0.801 80 A HN 0.362 nan 8.150 nan 0.000 0.473 81 R N -1.207 118.989 120.500 -0.507 0.000 3.422 81 R HA -0.140 4.201 4.340 0.001 0.000 0.267 81 R C 1.033 177.036 176.300 -0.495 0.000 1.074 81 R CA 1.273 56.828 56.100 -0.909 0.000 0.718 81 R CB -2.918 26.436 30.300 -1.578 0.000 1.157 81 R HN 0.801 nan 8.270 nan 0.000 0.440 82 T N -6.860 107.619 114.554 -0.125 0.000 3.034 82 T HA 0.115 4.466 4.350 0.001 0.000 0.248 82 T C 0.770 175.582 174.700 0.187 0.000 1.040 82 T CA 0.628 62.740 62.100 0.020 0.000 1.107 82 T CB 0.471 69.328 68.868 -0.019 0.000 0.932 82 T HN 0.139 nan 8.240 nan 0.000 0.474 83 T N 3.415 118.116 114.554 0.245 0.000 2.753 83 T HA 0.605 4.955 4.350 0.001 0.000 0.297 83 T C -0.191 174.733 174.700 0.373 0.000 0.981 83 T CA -0.520 61.733 62.100 0.255 0.000 0.956 83 T CB 1.298 70.272 68.868 0.177 0.000 0.936 83 T HN 0.155 nan 8.240 nan 0.000 0.463 84 V N 5.153 125.231 119.914 0.274 0.000 2.775 84 V HA 0.242 4.363 4.120 0.001 0.000 0.299 84 V C 1.076 177.233 176.094 0.105 0.000 1.062 84 V CA -0.082 62.261 62.300 0.073 0.000 1.063 84 V CB 1.110 32.927 31.823 -0.010 0.000 0.994 84 V HN 0.838 nan 8.190 nan 0.000 0.483 85 L N 2.091 123.358 121.223 0.074 0.000 2.519 85 L HA 0.598 4.938 4.340 0.001 0.000 0.194 85 L C 1.049 178.005 176.870 0.143 0.000 1.072 85 L CA 1.014 55.978 54.840 0.207 0.000 0.845 85 L CB 0.337 42.563 42.059 0.278 0.000 1.138 85 L HN 0.876 nan 8.230 nan 0.000 0.487 86 G N -0.708 108.107 108.800 0.026 0.000 2.348 86 G HA2 0.374 4.335 3.960 0.001 0.000 0.296 86 G HA3 0.374 4.335 3.960 0.001 0.000 0.296 86 G C -1.416 173.452 174.900 -0.054 0.000 1.258 86 G CA 0.199 45.276 45.100 -0.038 0.000 0.868 86 G HN 0.004 nan 8.290 nan 0.000 0.488 87 T N -2.220 112.298 114.554 -0.061 0.000 2.900 87 T HA 0.636 4.987 4.350 0.001 0.000 0.295 87 T C -0.043 174.650 174.700 -0.012 0.000 1.044 87 T CA -0.207 61.883 62.100 -0.017 0.000 0.995 87 T CB 1.504 70.341 68.868 -0.051 0.000 1.072 87 T HN 0.739 nan 8.240 nan 0.000 0.473 88 T N 2.748 117.350 114.554 0.080 0.000 2.905 88 T HA 0.173 4.524 4.350 0.001 0.000 0.299 88 T C 1.014 175.700 174.700 -0.023 0.000 1.024 88 T CA -0.189 61.930 62.100 0.031 0.000 1.151 88 T CB 0.471 69.420 68.868 0.134 0.000 0.987 88 T HN 0.740 nan 8.240 nan 0.000 0.535 89 S N 1.187 116.839 115.700 -0.080 0.000 2.559 89 S HA 0.439 4.910 4.470 0.001 0.000 0.226 89 S C 0.812 175.345 174.600 -0.113 0.000 1.030 89 S CA -0.124 58.034 58.200 -0.070 0.000 0.956 89 S CB 0.767 63.945 63.200 -0.036 0.000 0.900 89 S HN 1.027 nan 8.310 nan 0.000 0.510 90 G N 0.234 108.947 108.800 -0.145 0.000 2.667 90 G HA2 0.584 4.545 3.960 0.001 0.000 0.294 90 G HA3 0.584 4.545 3.960 0.001 0.000 0.294 90 G C -1.240 173.698 174.900 0.063 0.000 1.467 90 G CA -0.231 44.842 45.100 -0.046 0.000 0.852 90 G HN 0.101 nan 8.290 nan 0.000 0.521 100 N N -1.507 117.051 118.700 -0.237 0.000 1.980 100 N HA -0.120 4.621 4.740 0.001 0.000 0.214 100 N C 0.275 175.818 175.510 0.055 0.000 0.464 100 N CA 1.879 54.945 53.050 0.027 0.000 4.270 100 N CB -1.481 37.049 38.487 0.071 0.000 0.738 100 N HN 0.596 nan 8.380 nan 0.000 0.226 101 N N 1.315 120.004 118.700 -0.018 0.000 2.741 101 N HA 0.423 5.164 4.740 0.001 0.000 0.310 101 N C -0.962 174.596 175.510 0.081 0.000 1.295 101 N CA -0.134 52.912 53.050 -0.007 0.000 0.893 101 N CB 0.941 39.275 38.487 -0.254 0.000 1.247 101 N HN 0.287 nan 8.380 nan 0.000 0.596 102 D N -0.147 120.331 120.400 0.131 0.000 2.968 102 D HA 0.172 4.813 4.640 0.001 0.000 0.301 102 D C -1.619 174.815 176.300 0.222 0.000 1.226 102 D CA -0.244 53.932 54.000 0.292 0.000 0.746 102 D CB -0.374 40.691 40.800 0.441 0.000 1.278 102 D HN 0.436 nan 8.370 nan 0.000 0.544 103 Y N -1.097 119.327 120.300 0.206 0.000 2.553 103 Y HA 0.910 5.461 4.550 0.001 0.000 0.347 103 Y C -0.182 175.828 175.900 0.183 0.000 1.019 103 Y CA -1.411 56.791 58.100 0.170 0.000 1.032 103 Y CB 1.378 39.945 38.460 0.179 0.000 1.284 103 Y HN 0.027 nan 8.280 nan 0.000 0.466 104 G N 1.408 110.446 108.800 0.396 0.000 2.690 104 G HA2 0.656 4.617 3.960 0.001 0.000 0.291 104 G HA3 0.656 4.617 3.960 0.001 0.000 0.291 104 G C -2.347 172.579 174.900 0.044 0.000 1.403 104 G CA -1.039 44.196 45.100 0.225 0.000 0.864 104 G HN 1.022 nan 8.290 nan 0.000 0.480 105 I N 0.088 120.517 120.570 -0.234 0.000 2.722 105 I HA 0.685 4.856 4.170 0.001 0.000 0.295 105 I C -1.318 174.516 176.117 -0.471 0.000 1.161 105 I CA -0.973 60.067 61.300 -0.434 0.000 1.032 105 I CB 2.286 39.822 38.000 -0.774 0.000 1.244 105 I HN 0.346 nan 8.210 nan 0.000 0.421 106 V N 6.885 126.390 119.914 -0.681 0.000 2.540 106 V HA 0.512 4.633 4.120 0.001 0.000 0.302 106 V C -0.216 175.587 176.094 -0.485 0.000 1.035 106 V CA -0.704 61.159 62.300 -0.727 0.000 0.873 106 V CB 1.878 32.753 31.823 -1.579 0.000 0.992 106 V HN 0.715 nan 8.190 nan 0.000 0.428 107 R N 2.958 123.326 120.500 -0.220 0.000 2.297 107 R HA 0.384 4.725 4.340 0.001 0.000 0.308 107 R C -1.272 174.905 176.300 -0.204 0.000 1.029 107 R CA -0.477 55.487 56.100 -0.226 0.000 0.929 107 R CB 0.598 30.800 30.300 -0.163 0.000 1.046 107 R HN 0.648 nan 8.270 nan 0.000 0.461 108 Y N 2.127 122.324 120.300 -0.171 0.000 2.442 108 Y HA -0.013 4.538 4.550 0.000 0.000 0.330 108 Y C 1.467 177.331 175.900 -0.060 0.000 1.129 108 Y CA 0.926 59.001 58.100 -0.040 0.000 1.365 108 Y CB 1.525 40.005 38.460 0.035 0.000 1.233 108 Y HN 0.719 nan 8.280 nan 0.000 0.529 109 T N -1.811 112.833 114.554 0.150 0.000 3.043 109 T HA 0.147 4.498 4.350 0.001 0.000 0.272 109 T C 0.074 174.823 174.700 0.082 0.000 0.990 109 T CA -0.525 61.616 62.100 0.068 0.000 0.897 109 T CB -0.369 68.509 68.868 0.016 0.000 1.111 109 T HN 0.548 nan 8.240 nan 0.000 0.529 110 N N 1.929 120.715 118.700 0.144 0.000 2.419 110 N HA 0.262 5.003 4.740 0.001 0.000 0.264 110 N C 1.372 176.908 175.510 0.043 0.000 1.031 110 N CA 0.093 53.205 53.050 0.104 0.000 0.951 110 N CB 1.332 39.912 38.487 0.155 0.000 1.101 110 N HN 0.253 nan 8.380 nan 0.000 0.488 111 T N -1.066 113.495 114.554 0.012 0.000 2.978 111 T HA -0.111 4.240 4.350 0.001 0.000 0.262 111 T C 1.748 176.417 174.700 -0.052 0.000 1.063 111 T CA 1.380 63.465 62.100 -0.026 0.000 1.140 111 T CB -0.412 68.448 68.868 -0.014 0.000 0.886 111 T HN 0.598 nan 8.240 nan 0.000 0.470 112 T N -0.432 114.104 114.554 -0.030 0.000 3.035 112 T HA 0.326 4.676 4.350 0.001 0.000 0.259 112 T C 0.931 175.598 174.700 -0.054 0.000 1.078 112 T CA -0.460 61.617 62.100 -0.039 0.000 1.132 112 T CB -0.669 68.190 68.868 -0.015 0.000 0.900 112 T HN 0.446 nan 8.240 nan 0.000 0.480 113 I N 4.420 124.965 120.570 -0.042 0.000 2.752 113 I HA 0.142 4.313 4.170 0.001 0.000 0.289 113 I C -2.075 173.970 176.117 -0.119 0.000 1.197 113 I CA -2.269 59.005 61.300 -0.043 0.000 1.432 113 I CB 0.878 38.894 38.000 0.027 0.000 1.359 113 I HN 0.106 nan 8.210 nan 0.000 0.571 114 P HA 0.125 nan 4.420 nan 0.000 0.271 114 P C -1.594 175.619 177.300 -0.146 0.000 1.216 114 P CA -0.194 62.832 63.100 -0.123 0.000 0.771 114 P CB 0.352 32.011 31.700 -0.069 0.000 0.864 115 K N 2.295 122.564 120.400 -0.218 0.000 2.432 115 K HA 0.253 4.573 4.320 0.001 0.000 0.226 115 K C -0.514 176.088 176.600 0.004 0.000 1.057 115 K CA -0.457 55.720 56.287 -0.184 0.000 1.034 115 K CB 0.444 32.659 32.500 -0.475 0.000 1.561 115 K HN 0.345 nan 8.250 nan 0.000 0.492 116 D N 1.154 121.559 120.400 0.008 0.000 2.389 116 D HA 0.010 4.650 4.640 0.001 0.000 0.247 116 D C 0.887 177.174 176.300 -0.021 0.000 1.128 116 D CA 0.110 54.124 54.000 0.023 0.000 0.884 116 D CB 1.470 42.263 40.800 -0.012 0.000 1.194 116 D HN 0.593 nan 8.370 nan 0.000 0.441 117 G N 1.383 110.147 108.800 -0.060 0.000 3.581 117 G HA2 0.251 4.211 3.960 0.001 0.000 0.255 117 G HA3 0.251 4.211 3.960 0.001 0.000 0.255 117 G C 0.433 175.232 174.900 -0.169 0.000 1.121 117 G CA -0.162 44.729 45.100 -0.348 0.000 1.739 117 G HN 0.496 nan 8.290 nan 0.000 0.646 118 T N -3.684 110.801 114.554 -0.115 0.000 2.804 118 T HA 0.603 4.954 4.350 0.001 0.000 0.290 118 T C -1.040 173.570 174.700 -0.149 0.000 1.099 118 T CA -0.780 61.252 62.100 -0.113 0.000 1.011 118 T CB 2.400 71.213 68.868 -0.092 0.000 1.291 118 T HN 0.028 nan 8.240 nan 0.000 0.523 119 V N 1.892 121.665 119.914 -0.234 0.000 2.325 119 V HA 0.656 4.777 4.120 0.001 0.000 0.280 119 V C 1.247 177.214 176.094 -0.213 0.000 1.016 119 V CA 0.490 62.606 62.300 -0.307 0.000 0.818 119 V CB -0.115 31.337 31.823 -0.618 0.000 1.019 119 V HN 1.594 nan 8.190 nan 0.000 0.434 120 G N 4.923 113.643 108.800 -0.134 0.000 2.574 120 G HA2 -0.211 3.750 3.960 0.001 0.000 0.286 120 G HA3 -0.211 3.750 3.960 0.001 0.000 0.286 120 G C 1.056 175.913 174.900 -0.072 0.000 1.212 120 G CA 0.417 45.469 45.100 -0.080 0.000 0.979 120 G HN 1.264 nan 8.290 nan 0.000 0.557 121 G N -0.177 108.594 108.800 -0.048 0.000 2.484 121 G HA2 0.228 4.189 3.960 0.001 0.000 0.218 121 G HA3 0.228 4.189 3.960 0.001 0.000 0.218 121 G C 0.974 175.843 174.900 -0.052 0.000 1.130 121 G CA 1.489 46.566 45.100 -0.040 0.000 0.784 121 G HN 0.945 nan 8.290 nan 0.000 0.543 122 Q N 1.649 121.399 119.800 -0.082 0.000 2.244 122 Q HA 0.084 4.425 4.340 0.001 0.000 0.278 122 Q C -0.399 175.533 176.000 -0.113 0.000 1.093 122 Q CA -0.118 55.626 55.803 -0.098 0.000 0.916 122 Q CB 0.250 28.905 28.738 -0.138 0.000 1.159 122 Q HN 0.138 nan 8.270 nan 0.000 0.384 123 D N 3.489 123.856 120.400 -0.055 0.000 2.382 123 D HA 0.137 4.778 4.640 0.001 0.000 0.245 123 D C -0.464 175.804 176.300 -0.053 0.000 1.120 123 D CA -0.020 53.951 54.000 -0.048 0.000 0.890 123 D CB 0.587 41.377 40.800 -0.017 0.000 1.201 123 D HN 0.454 nan 8.370 nan 0.000 0.433 124 I N 2.279 122.814 120.570 -0.058 0.000 2.406 124 I HA 0.104 4.275 4.170 0.001 0.000 0.290 124 I C 1.333 177.423 176.117 -0.046 0.000 0.999 124 I CA -0.324 60.949 61.300 -0.046 0.000 1.124 124 I CB 1.354 39.332 38.000 -0.036 0.000 1.289 124 I HN 0.468 nan 8.210 nan 0.000 0.441 125 T N 0.478 115.014 114.554 -0.031 0.000 2.975 125 T HA 0.280 4.631 4.350 0.001 0.000 0.261 125 T C 0.439 175.122 174.700 -0.029 0.000 0.984 125 T CA 0.282 62.371 62.100 -0.019 0.000 0.911 125 T CB 0.264 69.132 68.868 0.000 0.000 1.127 125 T HN 0.619 nan 8.240 nan 0.000 0.514 126 S N -0.042 115.626 115.700 -0.053 0.000 2.636 126 S HA 0.802 5.273 4.470 0.001 0.000 0.268 126 S C -1.466 173.071 174.600 -0.106 0.000 1.159 126 S CA -0.592 57.571 58.200 -0.062 0.000 0.815 126 S CB 1.172 64.351 63.200 -0.035 0.000 1.130 126 S HN 0.892 nan 8.310 nan 0.000 0.471 127 A N 0.221 122.976 122.820 -0.109 0.000 2.356 127 A HA 1.040 5.361 4.320 0.001 0.000 0.323 127 A C -0.043 177.493 177.584 -0.080 0.000 1.119 127 A CA -0.433 51.521 52.037 -0.138 0.000 0.790 127 A CB 1.148 20.046 19.000 -0.170 0.000 1.273 127 A HN 2.150 nan 8.150 nan 0.000 0.452 128 A N 1.210 123.991 122.820 -0.066 0.000 2.593 128 A HA 0.732 5.053 4.320 0.001 0.000 0.290 128 A C -1.124 176.445 177.584 -0.025 0.000 1.126 128 A CA -0.854 51.161 52.037 -0.037 0.000 0.695 128 A CB 0.974 19.959 19.000 -0.025 0.000 1.290 128 A HN 0.716 nan 8.150 nan 0.000 0.414 129 N N 0.761 119.453 118.700 -0.014 0.000 2.479 129 N HA 0.524 5.264 4.740 0.001 0.000 0.285 129 N C 0.202 175.712 175.510 0.001 0.000 1.075 129 N CA 0.265 53.313 53.050 -0.002 0.000 0.967 129 N CB 1.724 40.212 38.487 0.003 0.000 1.137 129 N HN 0.894 nan 8.380 nan 0.000 0.472 130 A N 1.340 124.165 122.820 0.009 0.000 2.406 130 A HA 0.463 4.784 4.320 0.001 0.000 0.243 130 A C 0.490 178.077 177.584 0.006 0.000 1.082 130 A CA -0.021 52.018 52.037 0.003 0.000 0.786 130 A CB 0.032 19.039 19.000 0.013 0.000 1.029 130 A HN 0.701 nan 8.150 nan 0.000 0.495 131 T N -1.775 112.777 114.554 -0.002 0.000 2.909 131 T HA 0.522 4.873 4.350 0.001 0.000 0.299 131 T C -0.512 174.187 174.700 -0.001 0.000 1.073 131 T CA -0.747 61.354 62.100 0.002 0.000 0.999 131 T CB 0.840 69.706 68.868 -0.002 0.000 1.098 131 T HN 0.683 nan 8.240 nan 0.000 0.477 132 V N 2.487 122.404 119.914 0.006 0.000 2.557 132 V HA 0.406 4.527 4.120 0.001 0.000 0.301 132 V C 1.778 177.869 176.094 -0.005 0.000 1.026 132 V CA 1.739 64.042 62.300 0.003 0.000 1.137 132 V CB -0.062 31.767 31.823 0.010 0.000 0.917 132 V HN 1.598 nan 8.190 nan 0.000 0.484 133 G N 4.088 112.881 108.800 -0.011 0.000 2.176 133 G HA2 -0.262 3.699 3.960 0.001 0.000 0.232 133 G HA3 -0.262 3.699 3.960 0.001 0.000 0.232 133 G C 0.245 175.131 174.900 -0.024 0.000 0.986 133 G CA 0.163 45.253 45.100 -0.016 0.000 0.643 133 G HN 0.664 nan 8.290 nan 0.000 0.522 134 M N 1.734 121.317 119.600 -0.029 0.000 2.248 134 M HA 0.534 5.015 4.480 0.001 0.000 0.345 134 M C 0.788 177.055 176.300 -0.056 0.000 1.243 134 M CA 0.511 55.788 55.300 -0.039 0.000 1.090 134 M CB 0.566 33.141 32.600 -0.041 0.000 1.683 134 M HN 0.707 nan 8.290 nan 0.000 0.450 135 A N 5.658 128.443 122.820 -0.058 0.000 2.320 135 A HA 0.609 4.930 4.320 0.001 0.000 0.287 135 A C -0.631 176.884 177.584 -0.114 0.000 1.181 135 A CA -0.597 51.395 52.037 -0.076 0.000 0.831 135 A CB 0.206 19.169 19.000 -0.062 0.000 1.102 135 A HN 0.866 nan 8.150 nan 0.000 0.513 136 V N -0.063 119.759 119.914 -0.154 0.000 3.130 136 V HA 0.955 5.076 4.120 0.001 0.000 0.310 136 V C -0.327 175.589 176.094 -0.297 0.000 1.158 136 V CA -0.568 61.589 62.300 -0.238 0.000 1.029 136 V CB 1.703 33.373 31.823 -0.254 0.000 1.057 136 V HN 0.781 nan 8.190 nan 0.000 0.436 137 T N 1.966 116.233 114.554 -0.479 0.000 2.912 137 T HA 0.657 5.008 4.350 0.001 0.000 0.299 137 T C -0.759 173.693 174.700 -0.415 0.000 1.052 137 T CA -0.570 61.234 62.100 -0.492 0.000 0.996 137 T CB 2.013 70.361 68.868 -0.867 0.000 1.070 137 T HN 1.021 nan 8.240 nan 0.000 0.465 138 R N 1.369 121.808 120.500 -0.101 0.000 2.778 138 R HA 0.757 5.098 4.340 0.001 0.000 0.277 138 R C -1.010 175.397 176.300 0.179 0.000 0.977 138 R CA -0.915 55.243 56.100 0.096 0.000 0.950 138 R CB 1.590 32.029 30.300 0.232 0.000 1.165 138 R HN 0.620 nan 8.270 nan 0.000 0.474 139 R N 1.501 122.120 120.500 0.198 0.000 2.621 139 R HA 0.549 4.889 4.340 0.001 0.000 0.284 139 R C -1.474 174.875 176.300 0.081 0.000 0.998 139 R CA -0.558 55.627 56.100 0.140 0.000 0.895 139 R CB 2.204 32.572 30.300 0.113 0.000 1.195 139 R HN 0.833 nan 8.270 nan 0.000 0.450 140 G N -0.213 108.629 108.800 0.069 0.000 2.695 140 G HA2 0.211 4.172 3.960 0.001 0.000 0.290 140 G HA3 0.211 4.172 3.960 0.001 0.000 0.290 140 G C 0.152 175.059 174.900 0.011 0.000 1.410 140 G CA -0.250 44.866 45.100 0.027 0.000 0.844 140 G HN 0.569 nan 8.290 nan 0.000 0.478 141 S N -1.245 114.441 115.700 -0.022 0.000 2.489 141 S HA -0.010 4.461 4.470 0.001 0.000 0.228 141 S C 1.649 176.248 174.600 -0.002 0.000 0.995 141 S CA 1.958 60.142 58.200 -0.027 0.000 0.934 141 S CB 0.009 63.164 63.200 -0.075 0.000 0.771 141 S HN 0.424 nan 8.310 nan 0.000 0.522 142 T N 1.836 116.395 114.554 0.009 0.000 3.004 142 T HA 0.156 4.507 4.350 0.001 0.000 0.243 142 T C 1.116 175.845 174.700 0.049 0.000 1.020 142 T CA 1.151 63.264 62.100 0.022 0.000 1.145 142 T CB -0.089 68.786 68.868 0.011 0.000 0.876 142 T HN 0.774 nan 8.240 nan 0.000 0.449 157 T N 1.627 116.165 114.554 -0.027 0.000 2.771 157 T HA 0.716 5.067 4.350 0.001 0.000 0.281 157 T C -0.998 173.522 174.700 -0.300 0.000 0.982 157 T CA -0.192 61.880 62.100 -0.045 0.000 0.978 157 T CB 0.730 69.580 68.868 -0.030 0.000 0.930 157 T HN 0.455 nan 8.240 nan 0.000 0.447 158 H N 0.833 119.912 119.070 0.015 0.000 2.806 158 H HA 0.511 5.067 4.556 0.001 0.000 0.367 158 H C -0.579 174.727 175.328 -0.037 0.000 1.136 158 H CA -0.672 55.375 56.048 -0.002 0.000 1.178 158 H CB 2.281 32.052 29.762 0.015 0.000 1.718 158 H HN 0.487 nan 8.280 nan 0.000 0.540 159 S N 0.170 115.897 115.700 0.046 0.000 2.739 159 S HA 0.853 5.324 4.470 0.001 0.000 0.306 159 S C 0.386 174.977 174.600 -0.014 0.000 1.115 159 S CA -0.099 58.082 58.200 -0.032 0.000 0.985 159 S CB 2.331 65.492 63.200 -0.064 0.000 1.133 159 S HN 0.932 nan 8.310 nan 0.000 0.541 160 G N 0.522 109.290 108.800 -0.054 0.000 2.356 160 G HA2 0.502 4.463 3.960 0.001 0.000 0.281 160 G HA3 0.502 4.463 3.960 0.001 0.000 0.281 160 G C -1.395 173.468 174.900 -0.063 0.000 1.246 160 G CA 0.013 45.090 45.100 -0.037 0.000 0.889 160 G HN 1.215 nan 8.290 nan 0.000 0.486 161 S N -1.601 114.066 115.700 -0.055 0.000 2.588 161 S HA 0.696 5.167 4.470 0.001 0.000 0.275 161 S C -0.784 173.782 174.600 -0.057 0.000 1.130 161 S CA -0.600 57.564 58.200 -0.060 0.000 0.855 161 S CB 1.667 64.842 63.200 -0.042 0.000 1.116 161 S HN 1.271 nan 8.310 nan 0.000 0.472 162 V N 2.832 122.712 119.914 -0.057 0.000 2.479 162 V HA 0.269 4.390 4.120 0.001 0.000 0.281 162 V C 1.688 177.771 176.094 -0.019 0.000 1.031 162 V CA 0.708 62.985 62.300 -0.038 0.000 1.038 162 V CB 0.393 32.196 31.823 -0.033 0.000 0.981 162 V HN 1.192 nan 8.190 nan 0.000 0.478 163 T N 1.418 115.965 114.554 -0.013 0.000 3.000 163 T HA 0.577 4.928 4.350 0.001 0.000 0.248 163 T C 0.422 175.131 174.700 0.014 0.000 1.034 163 T CA 0.505 62.601 62.100 -0.006 0.000 1.060 163 T CB 0.527 69.384 68.868 -0.018 0.000 0.983 163 T HN 1.004 nan 8.240 nan 0.000 0.482 164 A N 0.336 123.175 122.820 0.032 0.000 2.612 164 A HA 0.739 5.060 4.320 0.001 0.000 0.293 164 A C -1.660 175.973 177.584 0.083 0.000 1.075 164 A CA -0.981 51.090 52.037 0.058 0.000 0.680 164 A CB 0.950 19.995 19.000 0.076 0.000 1.279 164 A HN 0.322 nan 8.150 nan 0.000 0.411 165 L N 0.671 121.944 121.223 0.083 0.000 2.303 165 L HA 0.565 4.905 4.340 0.001 0.000 0.266 165 L C 0.790 177.723 176.870 0.104 0.000 1.011 165 L CA -0.974 53.923 54.840 0.095 0.000 0.818 165 L CB 1.342 43.442 42.059 0.068 0.000 1.326 165 L HN 0.936 nan 8.230 nan 0.000 0.435 166 N N 0.768 119.536 118.700 0.113 0.000 2.735 166 N HA -0.169 4.572 4.740 0.001 0.000 0.248 166 N C -0.365 175.211 175.510 0.111 0.000 1.083 166 N CA 0.592 53.706 53.050 0.107 0.000 0.703 166 N CB -0.170 38.365 38.487 0.079 0.000 1.005 166 N HN 0.747 nan 8.380 nan 0.000 0.550 167 A N 0.044 122.946 122.820 0.137 0.000 2.340 167 A HA 0.521 4.842 4.320 0.001 0.000 0.268 167 A C 0.493 178.076 177.584 -0.002 0.000 1.100 167 A CA 0.244 52.346 52.037 0.109 0.000 0.803 167 A CB 0.761 19.913 19.000 0.252 0.000 1.043 167 A HN 0.198 nan 8.150 nan 0.000 0.488 168 T N 1.581 116.083 114.554 -0.086 0.000 2.771 168 T HA 0.523 4.874 4.350 0.001 0.000 0.281 168 T C -0.578 173.858 174.700 -0.440 0.000 0.982 168 T CA -0.200 61.768 62.100 -0.221 0.000 0.978 168 T CB 0.892 69.701 68.868 -0.100 0.000 0.930 168 T HN 0.444 nan 8.240 nan 0.000 0.447 169 V N 4.315 123.851 119.914 -0.630 0.000 2.540 169 V HA 0.503 4.624 4.120 0.001 0.000 0.302 169 V C -0.152 175.452 176.094 -0.817 0.000 1.035 169 V CA -1.071 60.719 62.300 -0.849 0.000 0.873 169 V CB 1.843 32.958 31.823 -1.181 0.000 0.992 169 V HN 0.740 nan 8.190 nan 0.000 0.428 170 N N 2.822 121.134 118.700 -0.646 0.000 2.501 170 N HA 0.321 5.061 4.740 0.001 0.000 0.245 170 N C -0.278 174.986 175.510 -0.410 0.000 0.974 170 N CA -0.412 52.353 53.050 -0.475 0.000 0.941 170 N CB 0.937 39.255 38.487 -0.282 0.000 1.122 170 N HN 0.557 nan 8.380 nan 0.000 0.507 171 Y N 2.050 122.268 120.300 -0.138 0.000 2.490 171 Y HA 0.316 4.867 4.550 0.002 0.000 0.281 171 Y C 1.670 177.537 175.900 -0.056 0.000 1.174 171 Y CA 0.370 58.423 58.100 -0.079 0.000 1.295 171 Y CB -0.303 38.141 38.460 -0.028 0.000 1.062 171 Y HN 0.685 nan 8.280 nan 0.000 0.522 172 G N -0.652 108.169 108.800 0.034 0.000 2.758 172 G HA2 0.174 4.135 3.960 0.001 0.000 0.686 172 G HA3 0.174 4.135 3.960 0.001 0.000 0.686 172 G C 0.583 175.497 174.900 0.022 0.000 1.389 172 G CA -0.383 44.726 45.100 0.016 0.000 0.845 172 G HN 1.011 nan 8.290 nan 0.000 0.572 173 G N -0.912 107.892 108.800 0.006 0.000 2.225 173 G HA2 0.358 4.319 3.960 0.001 0.000 0.267 173 G HA3 0.358 4.319 3.960 0.001 0.000 0.267 173 G C 2.001 176.898 174.900 -0.006 0.000 1.024 173 G CA 1.103 46.206 45.100 0.006 0.000 0.784 173 G HN 3.180 nan 8.290 nan 0.000 0.507 174 G N -1.273 107.512 108.800 -0.026 0.000 2.176 174 G HA2 -0.214 3.747 3.960 0.001 0.000 0.253 174 G HA3 -0.214 3.747 3.960 0.001 0.000 0.253 174 G C 0.009 174.855 174.900 -0.089 0.000 0.979 174 G CA 0.503 45.575 45.100 -0.045 0.000 0.641 174 G HN 0.828 nan 8.290 nan 0.000 0.530 175 D N 1.196 121.548 120.400 -0.079 0.000 2.563 175 D HA 0.447 5.088 4.640 0.001 0.000 0.222 175 D C 0.298 176.487 176.300 -0.185 0.000 1.145 175 D CA 0.107 54.017 54.000 -0.150 0.000 1.001 175 D CB 1.124 41.934 40.800 0.016 0.000 1.049 175 D HN 0.201 nan 8.370 nan 0.000 0.515 176 V N 1.600 121.342 119.914 -0.286 0.000 2.483 176 V HA 0.425 4.546 4.120 0.001 0.000 0.295 176 V C 0.449 176.193 176.094 -0.583 0.000 1.035 176 V CA -0.910 61.123 62.300 -0.445 0.000 0.896 176 V CB 1.967 33.513 31.823 -0.462 0.000 0.986 176 V HN 0.256 nan 8.190 nan 0.000 0.447 177 V N 2.677 122.219 119.914 -0.621 0.000 2.715 177 V HA 0.762 4.883 4.120 0.001 0.000 0.310 177 V C -1.384 174.359 176.094 -0.585 0.000 1.054 177 V CA -0.685 61.350 62.300 -0.443 0.000 0.928 177 V CB 1.750 33.529 31.823 -0.074 0.000 1.007 177 V HN 0.663 nan 8.190 nan 0.000 0.437 178 Y N 1.344 121.616 120.300 -0.047 0.000 2.562 178 Y HA 0.792 5.343 4.550 0.001 0.000 0.343 178 Y C 1.171 177.083 175.900 0.020 0.000 1.025 178 Y CA -0.039 58.042 58.100 -0.031 0.000 1.082 178 Y CB 2.238 40.679 38.460 -0.032 0.000 1.264 178 Y HN 1.203 nan 8.280 nan 0.000 0.478 179 G N 1.019 109.937 108.800 0.197 0.000 2.143 179 G HA2 -0.216 3.745 3.960 0.001 0.000 0.248 179 G HA3 -0.216 3.745 3.960 0.001 0.000 0.248 179 G C -0.310 174.688 174.900 0.164 0.000 0.991 179 G CA -0.399 44.797 45.100 0.159 0.000 0.689 179 G HN 0.268 nan 8.290 nan 0.000 0.522 180 M N 0.291 119.991 119.600 0.166 0.000 2.250 180 M HA 0.470 4.951 4.480 0.001 0.000 0.344 180 M C 1.030 177.497 176.300 0.277 0.000 1.150 180 M CA -1.002 54.437 55.300 0.233 0.000 1.147 180 M CB 0.641 33.371 32.600 0.217 0.000 1.498 180 M HN 0.115 nan 8.290 nan 0.000 0.461 181 I N 2.391 123.149 120.570 0.314 0.000 2.416 181 I HA 0.269 4.440 4.170 0.001 0.000 0.288 181 I C 0.687 176.999 176.117 0.325 0.000 1.051 181 I CA -0.301 61.163 61.300 0.272 0.000 1.375 181 I CB 0.473 38.619 38.000 0.245 0.000 1.407 181 I HN 0.568 nan 8.210 nan 0.000 0.516 182 R N 5.061 125.675 120.500 0.192 0.000 2.474 182 R HA 0.621 4.962 4.340 0.001 0.000 0.295 182 R C -0.559 175.716 176.300 -0.042 0.000 0.980 182 R CA -0.225 55.858 56.100 -0.028 0.000 0.934 182 R CB 1.501 31.797 30.300 -0.007 0.000 1.101 182 R HN 0.862 nan 8.270 nan 0.000 0.469 183 T N 0.060 114.552 114.554 -0.104 0.000 2.812 183 T HA 0.383 4.734 4.350 0.001 0.000 0.294 183 T C -0.695 173.962 174.700 -0.071 0.000 1.159 183 T CA -1.112 60.967 62.100 -0.034 0.000 1.008 183 T CB 1.363 70.258 68.868 0.044 0.000 1.289 183 T HN 0.699 nan 8.240 nan 0.000 0.514 191 c N 2.410 120.995 118.600 -0.026 0.000 2.517 191 c HA 0.817 5.388 4.570 0.001 0.000 0.357 191 c C -2.368 171.666 174.090 -0.092 0.000 1.485 191 c CA -1.920 54.357 56.329 -0.087 0.000 2.148 191 c CB 0.437 42.842 42.510 -0.175 0.000 2.019 191 c HN 0.678 nan 8.230 nan 0.000 0.576 192 P HA 0.416 nan 4.420 nan 0.000 0.276 192 P C 0.825 178.119 177.300 -0.010 0.000 1.243 192 P CA 2.042 65.132 63.100 -0.016 0.000 0.768 192 P CB 0.607 32.299 31.700 -0.013 0.000 0.856 193 G N 3.247 112.041 108.800 -0.011 0.000 2.278 193 G HA2 -0.192 3.769 3.960 0.001 0.000 0.210 193 G HA3 -0.192 3.769 3.960 0.001 0.000 0.210 193 G C 0.836 175.717 174.900 -0.031 0.000 1.000 193 G CA -0.171 44.915 45.100 -0.024 0.000 0.635 193 G HN 0.447 nan 8.290 nan 0.000 0.495 194 D N 1.249 121.639 120.400 -0.016 0.000 2.348 194 D HA 0.236 4.877 4.640 0.001 0.000 0.211 194 D C 1.381 177.674 176.300 -0.012 0.000 0.998 194 D CA 0.679 54.672 54.000 -0.011 0.000 0.873 194 D CB 0.141 40.943 40.800 0.003 0.000 0.925 194 D HN 0.335 nan 8.370 nan 0.000 0.524 195 S N -0.511 115.188 115.700 -0.002 0.000 2.573 195 S HA 0.250 4.721 4.470 0.001 0.000 0.297 195 S C 1.574 176.142 174.600 -0.054 0.000 1.280 195 S CA 0.909 59.119 58.200 0.017 0.000 1.061 195 S CB 0.692 63.962 63.200 0.116 0.000 0.812 195 S HN 0.484 nan 8.310 nan 0.000 0.500 196 G N 2.364 111.136 108.800 -0.047 0.000 2.212 196 G HA2 -0.218 3.743 3.960 0.001 0.000 0.266 196 G HA3 -0.218 3.743 3.960 0.001 0.000 0.266 196 G C 0.451 175.327 174.900 -0.039 0.000 0.978 196 G CA 0.102 45.170 45.100 -0.053 0.000 0.632 196 G HN 1.135 nan 8.290 nan 0.000 0.537 197 G N 0.655 109.438 108.800 -0.027 0.000 2.634 197 G HA2 0.582 4.542 3.960 0.001 0.000 0.255 197 G HA3 0.582 4.542 3.960 0.001 0.000 0.255 197 G C -1.757 173.127 174.900 -0.027 0.000 1.205 197 G CA -0.295 44.765 45.100 -0.066 0.000 0.884 197 G HN 0.316 nan 8.290 nan 0.000 0.549 198 P HA 0.205 nan 4.420 nan 0.000 0.275 198 P C -0.820 176.565 177.300 0.142 0.000 1.227 198 P CA -0.375 62.554 63.100 -0.286 0.000 0.781 198 P CB 1.610 32.814 31.700 -0.827 0.000 0.906 199 L N 5.637 127.010 121.223 0.250 0.000 2.313 199 L HA 0.532 4.873 4.340 0.001 0.000 0.283 199 L C -0.797 176.247 176.870 0.290 0.000 1.013 199 L CA -0.679 54.196 54.840 0.059 0.000 0.816 199 L CB 0.659 42.409 42.059 -0.514 0.000 1.236 199 L HN 0.392 nan 8.230 nan 0.000 0.419 200 Y N 1.559 121.884 120.300 0.042 0.000 2.677 200 Y HA 0.812 5.363 4.550 0.002 0.000 0.334 200 Y C -0.882 175.021 175.900 0.005 0.000 1.154 200 Y CA -1.437 56.713 58.100 0.084 0.000 1.070 200 Y CB 1.645 40.204 38.460 0.165 0.000 1.294 200 Y HN 0.417 nan 8.280 nan 0.000 0.475 201 S N 1.507 117.274 115.700 0.112 0.000 2.620 201 S HA 0.615 5.086 4.470 0.001 0.000 0.244 201 S C -0.229 174.425 174.600 0.090 0.000 1.192 201 S CA 0.194 58.383 58.200 -0.019 0.000 1.148 201 S CB -0.378 62.801 63.200 -0.035 0.000 1.106 201 S HN 2.069 nan 8.310 nan 0.000 0.474 208 R N 1.702 122.250 120.500 0.081 0.000 2.254 208 R HA 0.794 5.135 4.340 0.001 0.000 0.318 208 R C 0.114 176.451 176.300 0.061 0.000 1.031 208 R CA -0.209 55.912 56.100 0.035 0.000 0.905 208 R CB 1.253 31.565 30.300 0.020 0.000 1.050 208 R HN 0.414 nan 8.270 nan 0.000 0.456 209 A N 4.168 126.933 122.820 -0.091 0.000 2.366 209 A HA 0.274 4.594 4.320 0.001 0.000 0.272 209 A C 0.725 178.234 177.584 -0.125 0.000 1.135 209 A CA -0.390 51.496 52.037 -0.251 0.000 0.804 209 A CB 0.238 18.665 19.000 -0.956 0.000 1.064 209 A HN 0.711 nan 8.150 nan 0.000 0.499 210 I N 1.241 121.844 120.570 0.054 0.000 3.673 210 I HA 0.275 4.446 4.170 0.001 0.000 0.281 210 I C 1.159 177.343 176.117 0.111 0.000 1.182 210 I CA 1.219 62.546 61.300 0.045 0.000 1.391 210 I CB -0.662 37.349 38.000 0.018 0.000 1.383 210 I HN 0.707 nan 8.210 nan 0.000 0.456 211 G N 1.328 110.279 108.800 0.252 0.000 2.606 211 G HA2 0.676 4.637 3.960 0.001 0.000 0.300 211 G HA3 0.676 4.637 3.960 0.001 0.000 0.300 211 G C -1.865 173.331 174.900 0.493 0.000 1.360 211 G CA -0.463 44.837 45.100 0.332 0.000 0.783 211 G HN -0.040 nan 8.290 nan 0.000 0.484 212 L N 0.748 122.269 121.223 0.498 0.000 2.385 212 L HA 0.436 4.777 4.340 0.001 0.000 0.273 212 L C 0.145 177.252 176.870 0.395 0.000 0.990 212 L CA -0.831 54.254 54.840 0.409 0.000 0.821 212 L CB 2.343 44.587 42.059 0.308 0.000 1.279 212 L HN 0.479 nan 8.230 nan 0.000 0.412 213 T N 0.600 115.319 114.554 0.275 0.000 2.908 213 T HA 0.005 4.356 4.350 0.001 0.000 0.301 213 T C 0.827 175.507 174.700 -0.035 0.000 1.019 213 T CA 0.347 62.389 62.100 -0.096 0.000 1.152 213 T CB 1.290 70.129 68.868 -0.048 0.000 0.966 213 T HN 0.782 nan 8.240 nan 0.000 0.540 214 S N 1.946 117.596 115.700 -0.083 0.000 2.748 214 S HA 0.586 5.057 4.470 0.001 0.000 0.241 214 S C 0.779 175.404 174.600 0.042 0.000 1.064 214 S CA 0.614 58.892 58.200 0.130 0.000 0.892 214 S CB 0.172 63.523 63.200 0.251 0.000 0.810 214 S HN 1.084 nan 8.310 nan 0.000 0.555 215 G N -1.403 107.434 108.800 0.062 0.000 2.342 215 G HA2 0.537 4.497 3.960 0.001 0.000 0.297 215 G HA3 0.537 4.497 3.960 0.001 0.000 0.297 215 G C -0.274 174.775 174.900 0.247 0.000 1.313 215 G CA 0.044 45.206 45.100 0.103 0.000 0.830 215 G HN 1.229 nan 8.290 nan 0.000 0.506 216 G N -1.325 107.638 108.800 0.271 0.000 2.452 216 G HA2 0.775 4.736 3.960 0.001 0.000 0.224 216 G HA3 0.775 4.736 3.960 0.001 0.000 0.224 216 G C -0.406 174.604 174.900 0.182 0.000 1.208 216 G CA 1.071 46.360 45.100 0.314 0.000 0.946 216 G HN 2.276 nan 8.290 nan 0.000 0.481 217 S N -1.650 114.116 115.700 0.111 0.000 2.671 217 S HA 0.961 5.432 4.470 0.001 0.000 0.277 217 S C 0.538 175.153 174.600 0.024 0.000 1.165 217 S CA 0.529 58.770 58.200 0.067 0.000 0.822 217 S CB 1.392 64.639 63.200 0.079 0.000 1.150 217 S HN 2.917 nan 8.310 nan 0.000 0.479 218 G N 1.039 109.848 108.800 0.014 0.000 2.632 218 G HA2 0.167 4.127 3.960 0.001 0.000 0.224 218 G HA3 0.167 4.127 3.960 0.001 0.000 0.224 218 G C -0.759 174.132 174.900 -0.016 0.000 1.341 218 G CA 0.297 45.395 45.100 -0.003 0.000 0.880 218 G HN 2.203 nan 8.290 nan 0.000 0.566 219 N N -3.568 115.114 118.700 -0.030 0.000 3.116 219 N HA 0.471 5.211 4.740 0.001 0.000 0.244 219 N C 0.566 176.034 175.510 -0.069 0.000 1.485 219 N CA 0.123 53.145 53.050 -0.047 0.000 0.884 219 N CB 0.632 39.100 38.487 -0.031 0.000 1.415 219 N HN 0.844 nan 8.380 nan 0.000 0.524 220 c N -0.924 117.614 118.600 -0.104 0.000 2.448 220 c HA 0.068 4.639 4.570 0.001 0.000 0.280 220 c C 2.631 176.689 174.090 -0.053 0.000 1.398 220 c CA 1.167 57.408 56.329 -0.146 0.000 1.774 220 c CB -1.312 41.028 42.510 -0.283 0.000 1.888 220 c HN 0.817 nan 8.230 nan 0.000 0.519 221 S N 0.681 116.364 115.700 -0.027 0.000 2.345 221 S HA -0.097 4.374 4.470 0.001 0.000 0.219 221 S C 1.966 176.564 174.600 -0.003 0.000 1.031 221 S CA 1.975 60.173 58.200 -0.004 0.000 0.984 221 S CB -0.148 63.052 63.200 0.000 0.000 0.874 221 S HN 0.607 nan 8.310 nan 0.000 0.451 222 S N 0.232 115.927 115.700 -0.009 0.000 2.528 222 S HA 0.483 4.954 4.470 0.001 0.000 0.219 222 S C 0.713 175.308 174.600 -0.009 0.000 0.985 222 S CA 0.403 58.600 58.200 -0.006 0.000 0.914 222 S CB 0.248 63.445 63.200 -0.005 0.000 0.776 222 S HN 1.036 nan 8.310 nan 0.000 0.526 223 G N -0.303 108.486 108.800 -0.018 0.000 2.650 223 G HA2 0.380 4.341 3.960 0.001 0.000 0.686 223 G HA3 0.380 4.341 3.960 0.001 0.000 0.686 223 G C -0.434 174.450 174.900 -0.027 0.000 1.205 223 G CA -0.723 44.365 45.100 -0.021 0.000 0.781 223 G HN 0.713 nan 8.290 nan 0.000 0.648 224 G N -1.191 107.590 108.800 -0.033 0.000 2.663 224 G HA2 0.911 4.871 3.960 0.001 0.000 0.299 224 G HA3 0.911 4.871 3.960 0.001 0.000 0.299 224 G C -0.975 173.896 174.900 -0.048 0.000 1.372 224 G CA 0.513 45.593 45.100 -0.034 0.000 0.781 224 G HN 1.280 nan 8.290 nan 0.000 0.491 225 T N 0.794 115.306 114.554 -0.070 0.000 2.841 225 T HA 0.695 5.045 4.350 0.001 0.000 0.285 225 T C -0.677 173.890 174.700 -0.221 0.000 0.991 225 T CA -0.228 61.774 62.100 -0.162 0.000 0.966 225 T CB 1.637 70.398 68.868 -0.178 0.000 0.962 225 T HN 0.546 nan 8.240 nan 0.000 0.438 226 T N 3.220 117.612 114.554 -0.269 0.000 2.861 226 T HA 0.657 5.008 4.350 0.001 0.000 0.287 226 T C -0.899 173.555 174.700 -0.410 0.000 1.003 226 T CA -0.520 61.421 62.100 -0.265 0.000 0.977 226 T CB 0.722 69.488 68.868 -0.170 0.000 0.996 226 T HN 0.325 nan 8.240 nan 0.000 0.448 227 F N 1.877 121.727 119.950 -0.168 0.000 2.458 227 F HA 0.754 5.282 4.527 0.001 0.000 0.330 227 F C -0.423 175.198 175.800 -0.298 0.000 1.082 227 F CA -1.017 56.962 58.000 -0.035 0.000 0.995 227 F CB 1.186 40.197 39.000 0.019 0.000 1.170 227 F HN 0.429 nan 8.300 nan 0.000 0.478 228 F N 0.312 120.440 119.950 0.297 0.000 2.578 228 F HA 0.378 4.906 4.527 0.001 0.000 0.311 228 F C -0.336 175.607 175.800 0.239 0.000 1.094 228 F CA -1.171 56.969 58.000 0.234 0.000 0.923 228 F CB 1.851 40.954 39.000 0.171 0.000 1.230 228 F HN 0.288 nan 8.300 nan 0.000 0.450 229 Q N 4.455 124.499 119.800 0.407 0.000 2.296 229 Q HA 0.394 4.735 4.340 0.001 0.000 0.262 229 Q C -2.725 173.465 176.000 0.316 0.000 0.981 229 Q CA -1.723 54.288 55.803 0.347 0.000 0.905 229 Q CB 1.202 30.155 28.738 0.357 0.000 1.186 229 Q HN 0.144 nan 8.270 nan 0.000 0.399 230 P HA -0.103 nan 4.420 nan 0.000 0.264 230 P C 0.092 177.470 177.300 0.130 0.000 1.193 230 P CA 0.098 63.298 63.100 0.166 0.000 0.763 230 P CB 0.969 32.741 31.700 0.120 0.000 0.810 231 V N 3.783 123.756 119.914 0.099 0.000 2.667 231 V HA -0.181 3.940 4.120 0.001 0.000 0.252 231 V C 2.013 178.072 176.094 -0.059 0.000 1.065 231 V CA 2.726 65.048 62.300 0.037 0.000 1.083 231 V CB -1.267 30.554 31.823 -0.004 0.000 0.692 231 V HN 0.696 nan 8.190 nan 0.000 0.468 232 T N -2.723 111.801 114.554 -0.050 0.000 2.803 232 T HA -0.230 4.121 4.350 0.001 0.000 0.269 232 T C 1.752 176.388 174.700 -0.106 0.000 1.052 232 T CA 1.635 63.690 62.100 -0.076 0.000 1.136 232 T CB -0.443 68.397 68.868 -0.047 0.000 0.864 232 T HN 0.561 nan 8.240 nan 0.000 0.467 233 E N 1.723 121.868 120.200 -0.092 0.000 2.106 233 E HA 0.033 4.384 4.350 0.001 0.000 0.192 233 E C 2.067 178.430 176.600 -0.395 0.000 0.984 233 E CA 0.979 57.298 56.400 -0.136 0.000 0.806 233 E CB -0.325 29.377 29.700 0.004 0.000 0.750 233 E HN 0.680 nan 8.360 nan 0.000 0.458 234 A N 1.043 123.546 122.820 -0.528 0.000 2.233 234 A HA 0.025 4.346 4.320 0.001 0.000 0.230 234 A C 1.531 178.815 177.584 -0.501 0.000 1.347 234 A CA 0.764 52.253 52.037 -0.913 0.000 1.087 234 A CB -0.647 17.936 19.000 -0.695 0.000 0.871 234 A HN 0.152 nan 8.150 nan 0.000 0.519 235 S N -1.127 114.457 115.700 -0.193 0.000 2.809 235 S HA -0.446 4.024 4.470 0.001 0.000 0.362 235 S C 1.966 176.449 174.600 -0.195 0.000 1.564 235 S CA 2.508 60.617 58.200 -0.153 0.000 1.116 235 S CB -0.829 62.298 63.200 -0.121 0.000 0.900 235 S HN 1.425 nan 8.310 nan 0.000 0.480 236 A N -1.064 121.547 122.820 -0.348 0.000 1.933 236 A HA 0.011 4.332 4.320 0.001 0.000 0.218 236 A C 1.612 178.970 177.584 -0.377 0.000 1.175 236 A CA 1.801 53.590 52.037 -0.413 0.000 0.628 236 A CB -0.546 18.055 19.000 -0.666 0.000 0.814 236 A HN 0.737 nan 8.150 nan 0.000 0.444 237 Y N -0.900 119.309 120.300 -0.151 0.000 2.457 237 Y HA 0.383 4.934 4.550 0.002 0.000 0.263 237 Y C 1.721 177.525 175.900 -0.160 0.000 1.164 237 Y CA -0.561 57.437 58.100 -0.170 0.000 1.274 237 Y CB -0.528 37.780 38.460 -0.254 0.000 1.097 237 Y HN 0.389 nan 8.280 nan 0.000 0.523 238 G N 1.244 110.035 108.800 -0.015 0.000 2.295 238 G HA2 -0.173 3.788 3.960 0.001 0.000 0.287 238 G HA3 -0.173 3.788 3.960 0.001 0.000 0.287 238 G C -0.010 174.881 174.900 -0.014 0.000 1.055 238 G CA 0.438 45.526 45.100 -0.019 0.000 0.922 238 G HN 0.462 nan 8.290 nan 0.000 0.503 239 V N -3.295 116.612 119.914 -0.012 0.000 3.113 239 V HA 1.024 5.145 4.120 0.001 0.000 0.316 239 V C 0.164 176.270 176.094 0.020 0.000 1.125 239 V CA -0.138 62.168 62.300 0.010 0.000 1.026 239 V CB 2.100 33.925 31.823 0.004 0.000 1.080 239 V HN 1.449 nan 8.190 nan 0.000 0.444 240 S N 0.037 115.773 115.700 0.060 0.000 2.588 240 S HA 0.828 5.299 4.470 0.001 0.000 0.275 240 S C -0.393 174.277 174.600 0.118 0.000 1.130 240 S CA -0.305 57.928 58.200 0.054 0.000 0.855 240 S CB 1.227 64.450 63.200 0.039 0.000 1.116 240 S HN 2.080 nan 8.310 nan 0.000 0.472 241 V N 0.047 119.984 119.914 0.037 0.000 3.133 241 V HA 0.781 4.902 4.120 0.001 0.000 0.305 241 V C -0.394 175.765 176.094 0.109 0.000 1.084 241 V CA -0.427 61.874 62.300 0.002 0.000 1.089 241 V CB -0.385 31.348 31.823 -0.150 0.000 1.073 241 V HN 1.202 nan 8.190 nan 0.000 0.477 242 Y N 0.000 120.340 120.300 0.066 0.000 2.660 242 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 242 Y CA 0.000 58.141 58.100 0.068 0.000 1.940 242 Y CB 0.000 38.523 38.460 0.106 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758