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 3jxs_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLVANINGGF ESTPAGVVTD LAEGVEGWDL NVGSSVTNPP VFEVLETSDA DATA SEQUENCE PEGNKVLAVT VNGVGNNPYD IHATALPVNV RPGVTYTYTI WARAEQDGAV DATA SEQUENCE VSFTVGNQSH DDYGRLHEQQ ITTEWQPFTF EFTVSDQETV IRAPIHFGFA DATA SEQUENCE ANVGNTIYID GLAIVD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 L N 5.111 126.331 121.223 -0.005 0.000 2.305 2 L HA 0.761 5.101 4.340 0.001 0.000 0.281 2 L C -0.250 176.622 176.870 0.004 0.000 1.085 2 L CA -0.789 54.050 54.840 -0.001 0.000 0.813 2 L CB 1.265 43.325 42.059 0.002 0.000 1.157 2 L HN 0.560 nan 8.230 nan 0.000 0.436 3 V N -0.145 119.768 119.914 -0.001 0.000 3.001 3 V HA 0.719 4.839 4.120 0.001 0.000 0.314 3 V C 0.426 176.513 176.094 -0.012 0.000 1.099 3 V CA -0.324 61.974 62.300 -0.003 0.000 0.989 3 V CB 1.671 33.480 31.823 -0.023 0.000 1.040 3 V HN 0.757 nan 8.190 nan 0.000 0.434 4 A N 2.045 124.854 122.820 -0.019 0.000 2.021 4 A HA 0.194 4.514 4.320 0.001 0.000 0.216 4 A C 0.987 178.520 177.584 -0.085 0.000 1.163 4 A CA 0.954 52.962 52.037 -0.049 0.000 0.676 4 A CB -0.658 18.277 19.000 -0.108 0.000 0.818 4 A HN 1.061 nan 8.150 nan 0.000 0.453 5 N N -0.543 118.093 118.700 -0.106 0.000 2.485 5 N HA 0.512 5.252 4.740 0.001 0.000 0.280 5 N C -1.036 174.389 175.510 -0.142 0.000 1.205 5 N CA -0.481 52.472 53.050 -0.161 0.000 0.959 5 N CB 1.452 39.800 38.487 -0.231 0.000 1.206 5 N HN 0.135 nan 8.380 nan 0.000 0.545 6 I N 0.275 120.738 120.570 -0.179 0.000 2.441 6 I HA 0.145 4.316 4.170 0.001 0.000 0.295 6 I C 0.273 176.332 176.117 -0.096 0.000 0.994 6 I CA -0.620 60.612 61.300 -0.114 0.000 1.144 6 I CB 1.001 38.949 38.000 -0.087 0.000 1.314 6 I HN 0.631 nan 8.210 nan 0.000 0.445 7 N N 3.819 122.503 118.700 -0.028 0.000 2.740 7 N HA -0.167 4.573 4.740 0.001 0.000 0.248 7 N C 1.086 176.601 175.510 0.009 0.000 1.062 7 N CA 0.889 53.951 53.050 0.020 0.000 0.704 7 N CB -0.691 37.858 38.487 0.105 0.000 0.968 7 N HN 0.962 nan 8.380 nan 0.000 0.547 8 G N -1.107 107.671 108.800 -0.036 0.000 2.498 8 G HA2 0.006 3.966 3.960 0.001 0.000 0.219 8 G HA3 0.006 3.966 3.960 0.001 0.000 0.219 8 G C 1.061 175.873 174.900 -0.147 0.000 1.119 8 G CA 0.818 45.911 45.100 -0.010 0.000 0.766 8 G HN 0.597 nan 8.290 nan 0.000 0.552 9 G N -1.234 107.453 108.800 -0.189 0.000 3.735 9 G HA2 0.390 4.350 3.960 0.001 0.000 0.283 9 G HA3 0.390 4.350 3.960 0.001 0.000 0.283 9 G C 0.397 175.329 174.900 0.053 0.000 1.007 9 G CA -0.342 44.702 45.100 -0.094 0.000 0.821 9 G HN 0.218 nan 8.290 nan 0.000 0.505 10 F N -0.072 119.949 119.950 0.118 0.000 2.914 10 F HA -0.224 4.303 4.527 0.001 0.000 0.304 10 F C 1.574 177.401 175.800 0.046 0.000 0.712 10 F CA 0.768 58.802 58.000 0.057 0.000 1.211 10 F CB -1.373 37.610 39.000 -0.028 0.000 1.515 10 F HN 0.219 nan 8.300 nan 0.000 0.350 11 E N -0.253 120.027 120.200 0.133 0.000 2.265 11 E HA -0.073 4.277 4.350 0.001 0.000 0.196 11 E C 1.894 178.541 176.600 0.079 0.000 0.996 11 E CA 1.241 57.695 56.400 0.090 0.000 0.832 11 E CB -0.245 29.483 29.700 0.046 0.000 0.756 11 E HN 0.494 nan 8.360 nan 0.000 0.491 12 S N 0.114 115.866 115.700 0.087 0.000 2.558 12 S HA 0.033 4.503 4.470 0.001 0.000 0.217 12 S C 0.669 175.321 174.600 0.087 0.000 0.975 12 S CA 0.210 58.454 58.200 0.074 0.000 0.912 12 S CB 0.356 63.596 63.200 0.067 0.000 0.776 12 S HN 0.086 nan 8.310 nan 0.000 0.526 13 T N 4.377 119.000 114.554 0.115 0.000 2.771 13 T HA 0.395 4.746 4.350 0.001 0.000 0.281 13 T C -2.743 172.003 174.700 0.078 0.000 0.982 13 T CA -1.615 60.550 62.100 0.109 0.000 0.978 13 T CB 1.416 70.379 68.868 0.157 0.000 0.930 13 T HN -0.048 nan 8.240 nan 0.000 0.447 14 P HA 0.244 nan 4.420 nan 0.000 0.267 14 P C -0.478 176.842 177.300 0.033 0.000 1.200 14 P CA -0.418 62.705 63.100 0.039 0.000 0.772 14 P CB 0.276 31.994 31.700 0.030 0.000 0.855 15 A N 2.264 125.099 122.820 0.026 0.000 2.466 15 A HA 0.561 4.882 4.320 0.001 0.000 0.238 15 A C 0.784 178.375 177.584 0.010 0.000 1.074 15 A CA 0.937 52.984 52.037 0.016 0.000 0.774 15 A CB -0.784 18.225 19.000 0.016 0.000 1.015 15 A HN 0.840 nan 8.150 nan 0.000 0.498 16 G N -1.225 107.576 108.800 0.002 0.000 2.339 16 G HA2 0.394 4.354 3.960 0.001 0.000 0.381 16 G HA3 0.394 4.354 3.960 0.001 0.000 0.381 16 G C -0.622 174.275 174.900 -0.005 0.000 1.400 16 G CA -0.288 44.812 45.100 0.001 0.000 1.002 16 G HN 1.828 nan 8.290 nan 0.000 0.633 17 V N 0.091 120.002 119.914 -0.004 0.000 2.694 17 V HA 0.369 4.490 4.120 0.001 0.000 0.306 17 V C 0.846 176.941 176.094 0.002 0.000 1.054 17 V CA 0.080 62.379 62.300 -0.002 0.000 1.161 17 V CB 1.053 32.874 31.823 -0.002 0.000 0.916 17 V HN 0.993 nan 8.190 nan 0.000 0.490 18 V N 7.373 127.293 119.914 0.010 0.000 2.389 18 V HA 0.206 4.327 4.120 0.001 0.000 0.264 18 V C 1.235 177.332 176.094 0.005 0.000 1.049 18 V CA 0.567 62.867 62.300 -0.000 0.000 0.932 18 V CB 0.704 32.512 31.823 -0.025 0.000 1.011 18 V HN 1.121 nan 8.190 nan 0.000 0.475 19 T N -0.631 113.922 114.554 -0.002 0.000 3.014 19 T HA 0.074 4.425 4.350 0.001 0.000 0.250 19 T C 0.577 175.269 174.700 -0.013 0.000 1.060 19 T CA 0.048 62.147 62.100 -0.003 0.000 1.040 19 T CB 0.204 69.072 68.868 -0.000 0.000 0.971 19 T HN 0.501 nan 8.240 nan 0.000 0.497 20 D N 1.215 121.604 120.400 -0.018 0.000 2.485 20 D HA 0.304 4.944 4.640 0.001 0.000 0.229 20 D C 1.137 177.410 176.300 -0.046 0.000 1.101 20 D CA -0.500 53.487 54.000 -0.022 0.000 0.906 20 D CB 0.412 41.208 40.800 -0.007 0.000 1.019 20 D HN 0.212 nan 8.370 nan 0.000 0.516 21 L N 2.112 123.289 121.223 -0.076 0.000 2.083 21 L HA -0.100 4.240 4.340 0.001 0.000 0.209 21 L C 2.241 179.042 176.870 -0.116 0.000 1.083 21 L CA 1.226 55.974 54.840 -0.152 0.000 0.752 21 L CB -0.242 41.692 42.059 -0.208 0.000 0.899 21 L HN 0.363 nan 8.230 nan 0.000 0.433 22 A N -1.183 121.600 122.820 -0.062 0.000 2.072 22 A HA -0.037 4.283 4.320 0.001 0.000 0.216 22 A C 1.906 179.496 177.584 0.010 0.000 1.156 22 A CA 0.823 52.846 52.037 -0.022 0.000 0.701 22 A CB 0.045 19.038 19.000 -0.012 0.000 0.816 22 A HN 0.314 nan 8.150 nan 0.000 0.458 23 E N -1.287 118.918 120.200 0.007 0.000 2.572 23 E HA 0.090 4.440 4.350 0.001 0.000 0.220 23 E C 1.609 178.229 176.600 0.033 0.000 0.945 23 E CA 0.677 57.092 56.400 0.024 0.000 1.070 23 E CB 0.327 30.036 29.700 0.016 0.000 1.090 23 E HN 0.479 nan 8.360 nan 0.000 0.506 24 G N 0.856 109.671 108.800 0.024 0.000 2.683 24 G HA2 0.045 4.005 3.960 0.001 0.000 0.213 24 G HA3 0.045 4.005 3.960 0.001 0.000 0.213 24 G C 0.668 175.605 174.900 0.061 0.000 1.142 24 G CA 0.280 45.398 45.100 0.030 0.000 0.793 24 G HN 0.008 nan 8.290 nan 0.000 0.534 25 V N 0.948 120.921 119.914 0.098 0.000 2.376 25 V HA 0.252 4.373 4.120 0.001 0.000 0.287 25 V C -0.185 176.054 176.094 0.242 0.000 1.015 25 V CA -1.256 61.150 62.300 0.178 0.000 0.834 25 V CB 1.585 33.534 31.823 0.210 0.000 1.001 25 V HN 0.413 nan 8.190 nan 0.000 0.428 26 E N 3.653 123.974 120.200 0.201 0.000 2.529 26 E HA 0.263 4.613 4.350 0.001 0.000 0.259 26 E C 1.330 178.058 176.600 0.214 0.000 0.966 26 E CA 1.242 57.738 56.400 0.160 0.000 0.937 26 E CB 0.372 30.137 29.700 0.109 0.000 0.923 26 E HN 1.098 nan 8.360 nan 0.000 0.468 27 G N 3.240 112.097 108.800 0.095 0.000 2.179 27 G HA2 -0.273 3.687 3.960 0.001 0.000 0.260 27 G HA3 -0.273 3.687 3.960 0.001 0.000 0.260 27 G C -0.662 174.088 174.900 -0.251 0.000 0.977 27 G CA 0.316 45.373 45.100 -0.071 0.000 0.641 27 G HN 0.519 nan 8.290 nan 0.000 0.533 28 W N -0.274 121.059 121.300 0.054 0.000 3.032 28 W HA 0.619 5.279 4.660 0.001 0.000 0.335 28 W C -0.973 175.580 176.519 0.056 0.000 1.154 28 W CA -0.855 56.546 57.345 0.092 0.000 1.204 28 W CB 1.595 31.156 29.460 0.170 0.000 1.416 28 W HN 0.055 nan 8.180 nan 0.000 0.521 29 D N 2.380 122.959 120.400 0.299 0.000 2.425 29 D HA 0.499 5.139 4.640 0.001 0.000 0.240 29 D C -1.115 175.246 176.300 0.102 0.000 1.080 29 D CA -0.237 53.857 54.000 0.156 0.000 0.836 29 D CB 0.888 41.769 40.800 0.136 0.000 1.125 29 D HN 0.298 nan 8.370 nan 0.000 0.525 30 L N 3.744 124.890 121.223 -0.128 0.000 2.322 30 L HA 0.562 4.903 4.340 0.001 0.000 0.279 30 L C 0.344 176.911 176.870 -0.506 0.000 1.036 30 L CA -0.840 53.715 54.840 -0.475 0.000 0.807 30 L CB 1.351 42.780 42.059 -1.051 0.000 1.226 30 L HN 0.372 nan 8.230 nan 0.000 0.433 31 N N 1.281 119.644 118.700 -0.562 0.000 2.367 31 N HA 0.475 5.215 4.740 0.001 0.000 0.278 31 N C -2.002 173.340 175.510 -0.280 0.000 1.117 31 N CA -0.330 52.429 53.050 -0.484 0.000 0.867 31 N CB 3.045 41.028 38.487 -0.841 0.000 1.649 31 N HN 0.282 nan 8.380 nan 0.000 0.479 32 V N 1.562 121.395 119.914 -0.134 0.000 2.443 32 V HA 0.514 4.635 4.120 0.001 0.000 0.293 32 V C 1.054 177.115 176.094 -0.055 0.000 1.021 32 V CA -0.772 61.502 62.300 -0.043 0.000 0.848 32 V CB 1.093 32.933 31.823 0.028 0.000 0.998 32 V HN 0.742 nan 8.190 nan 0.000 0.424 33 G N 2.416 111.189 108.800 -0.045 0.000 2.606 33 G HA2 0.322 4.282 3.960 0.001 0.000 0.252 33 G HA3 0.322 4.282 3.960 0.001 0.000 0.252 33 G C 1.171 176.068 174.900 -0.006 0.000 1.206 33 G CA 0.327 45.419 45.100 -0.013 0.000 0.861 33 G HN 0.969 nan 8.290 nan 0.000 0.561 34 S N -0.794 114.909 115.700 0.004 0.000 2.442 34 S HA -0.176 4.294 4.470 0.001 0.000 0.236 34 S C 2.236 176.835 174.600 -0.001 0.000 1.007 34 S CA 1.513 59.714 58.200 0.002 0.000 0.965 34 S CB -0.365 62.838 63.200 0.007 0.000 0.773 34 S HN 0.942 nan 8.310 nan 0.000 0.504 35 S N 0.658 116.358 115.700 -0.001 0.000 2.522 35 S HA 0.168 4.638 4.470 0.001 0.000 0.227 35 S C 0.527 175.120 174.600 -0.010 0.000 0.986 35 S CA -0.132 58.065 58.200 -0.005 0.000 0.929 35 S CB -0.644 62.553 63.200 -0.004 0.000 0.769 35 S HN 0.320 nan 8.310 nan 0.000 0.529 36 V N 3.730 123.636 119.914 -0.013 0.000 2.439 36 V HA 0.202 4.323 4.120 0.001 0.000 0.271 36 V C 1.535 177.618 176.094 -0.018 0.000 1.040 36 V CA 0.450 62.739 62.300 -0.019 0.000 1.002 36 V CB 0.442 32.251 31.823 -0.023 0.000 1.000 36 V HN 0.663 nan 8.190 nan 0.000 0.477 37 T N 0.440 114.982 114.554 -0.019 0.000 3.037 37 T HA 0.094 4.445 4.350 0.001 0.000 0.252 37 T C 0.779 175.466 174.700 -0.021 0.000 1.073 37 T CA -0.013 62.077 62.100 -0.017 0.000 1.091 37 T CB 0.019 68.878 68.868 -0.015 0.000 0.935 37 T HN 0.441 nan 8.240 nan 0.000 0.488 38 N N 3.022 121.706 118.700 -0.027 0.000 2.626 38 N HA 0.419 5.159 4.740 0.001 0.000 0.242 38 N C -3.231 172.252 175.510 -0.046 0.000 1.005 38 N CA -2.136 50.894 53.050 -0.034 0.000 0.905 38 N CB 1.486 39.952 38.487 -0.034 0.000 1.128 38 N HN 0.117 nan 8.380 nan 0.000 0.512 39 P HA 0.332 nan 4.420 nan 0.000 0.278 39 P C -2.509 174.738 177.300 -0.089 0.000 1.238 39 P CA -1.014 62.056 63.100 -0.050 0.000 0.794 39 P CB 0.413 32.098 31.700 -0.025 0.000 0.955 40 P HA 0.130 nan 4.420 nan 0.000 0.275 40 P C -0.933 176.219 177.300 -0.246 0.000 1.266 40 P CA -0.094 62.845 63.100 -0.269 0.000 0.793 40 P CB 0.625 32.037 31.700 -0.479 0.000 1.074 41 V N 0.899 120.620 119.914 -0.321 0.000 2.448 41 V HA 0.330 4.450 4.120 0.001 0.000 0.295 41 V C -0.286 175.601 176.094 -0.345 0.000 1.025 41 V CA -0.338 61.831 62.300 -0.218 0.000 0.859 41 V CB 0.729 32.464 31.823 -0.146 0.000 0.988 41 V HN 0.329 nan 8.190 nan 0.000 0.431 42 F N 3.025 122.869 119.950 -0.177 0.000 2.415 42 F HA 0.585 5.112 4.527 0.001 0.000 0.348 42 F C 0.627 176.321 175.800 -0.177 0.000 1.119 42 F CA -0.296 57.574 58.000 -0.216 0.000 1.069 42 F CB 1.418 40.298 39.000 -0.200 0.000 1.124 42 F HN 0.378 nan 8.300 nan 0.000 0.472 43 E N 2.650 122.828 120.200 -0.037 0.000 2.263 43 E HA 0.311 4.661 4.350 0.001 0.000 0.268 43 E C -1.277 175.262 176.600 -0.101 0.000 0.884 43 E CA -0.707 55.661 56.400 -0.054 0.000 0.766 43 E CB 3.055 32.724 29.700 -0.051 0.000 1.196 43 E HN 0.226 nan 8.360 nan 0.000 0.416 44 V N 4.530 124.389 119.914 -0.092 0.000 2.455 44 V HA 0.217 4.338 4.120 0.001 0.000 0.273 44 V C 0.299 176.371 176.094 -0.037 0.000 1.045 44 V CA -0.053 62.180 62.300 -0.110 0.000 0.976 44 V CB 0.445 32.228 31.823 -0.065 0.000 0.993 44 V HN 0.467 nan 8.190 nan 0.000 0.475 45 L N 4.857 126.071 121.223 -0.015 0.000 2.329 45 L HA 0.536 4.876 4.340 0.001 0.000 0.279 45 L C 0.266 177.155 176.870 0.033 0.000 1.014 45 L CA -0.578 54.279 54.840 0.030 0.000 0.814 45 L CB 2.145 44.254 42.059 0.083 0.000 1.257 45 L HN 0.630 nan 8.230 nan 0.000 0.424 46 E N 2.139 122.355 120.200 0.026 0.000 2.229 46 E HA 0.339 4.690 4.350 0.001 0.000 0.283 46 E C -0.976 175.635 176.600 0.018 0.000 1.030 46 E CA -0.135 56.277 56.400 0.019 0.000 0.836 46 E CB 1.369 31.077 29.700 0.013 0.000 1.068 46 E HN 0.458 nan 8.360 nan 0.000 0.401 47 T N 1.304 115.864 114.554 0.011 0.000 2.956 47 T HA 0.096 4.447 4.350 0.001 0.000 0.312 47 T C 0.806 175.496 174.700 -0.016 0.000 1.151 47 T CA -0.703 61.401 62.100 0.005 0.000 1.024 47 T CB 1.707 70.589 68.868 0.023 0.000 1.140 47 T HN 0.227 nan 8.240 nan 0.000 0.473 48 S N 0.769 116.460 115.700 -0.016 0.000 2.469 48 S HA -0.098 4.373 4.470 0.001 0.000 0.238 48 S C 1.352 175.922 174.600 -0.049 0.000 0.998 48 S CA 1.098 59.279 58.200 -0.030 0.000 0.957 48 S CB -0.152 63.036 63.200 -0.020 0.000 0.764 48 S HN 0.791 nan 8.310 nan 0.000 0.514 49 D N 0.788 121.170 120.400 -0.031 0.000 2.368 49 D HA 0.330 4.971 4.640 0.001 0.000 0.218 49 D C 0.302 176.504 176.300 -0.164 0.000 1.112 49 D CA -0.140 53.845 54.000 -0.024 0.000 0.834 49 D CB 0.064 40.926 40.800 0.103 0.000 0.953 49 D HN 0.270 nan 8.370 nan 0.000 0.505 50 A N 0.827 123.521 122.820 -0.209 0.000 2.477 50 A HA 0.290 4.610 4.320 0.001 0.000 0.246 50 A C -1.266 175.949 177.584 -0.616 0.000 1.078 50 A CA -0.815 50.996 52.037 -0.376 0.000 0.770 50 A CB 0.440 19.319 19.000 -0.202 0.000 1.011 50 A HN 0.125 nan 8.150 nan 0.000 0.494 51 P HA -0.078 nan 4.420 nan 0.000 0.218 51 P C 0.319 177.223 177.300 -0.661 0.000 1.149 51 P CA 1.241 63.701 63.100 -1.067 0.000 0.817 51 P CB 0.378 31.140 31.700 -1.564 0.000 0.785 52 E N -0.763 119.176 120.200 -0.435 0.000 2.272 52 E HA 0.404 4.754 4.350 0.001 0.000 0.269 52 E C 0.519 177.029 176.600 -0.150 0.000 0.877 52 E CA -0.296 55.957 56.400 -0.245 0.000 0.755 52 E CB 1.730 31.334 29.700 -0.162 0.000 1.192 52 E HN 0.125 nan 8.360 nan 0.000 0.422 53 G N 4.906 113.641 108.800 -0.109 0.000 2.602 53 G HA2 -0.393 3.567 3.960 0.001 0.000 0.306 53 G HA3 -0.393 3.567 3.960 0.001 0.000 0.306 53 G C 0.471 175.330 174.900 -0.069 0.000 1.301 53 G CA 0.789 45.850 45.100 -0.065 0.000 0.974 53 G HN 0.727 nan 8.290 nan 0.000 0.547 54 N N 0.195 118.876 118.700 -0.032 0.000 2.197 54 N HA 0.253 4.994 4.740 0.001 0.000 0.201 54 N C 0.176 175.685 175.510 -0.001 0.000 1.148 54 N CA 0.230 53.266 53.050 -0.023 0.000 0.883 54 N CB 0.620 39.102 38.487 -0.008 0.000 1.012 54 N HN 0.387 nan 8.380 nan 0.000 0.507 55 K N 0.868 121.284 120.400 0.026 0.000 2.375 55 K HA 0.546 4.867 4.320 0.001 0.000 0.249 55 K C -1.011 175.648 176.600 0.099 0.000 0.942 55 K CA -0.827 55.498 56.287 0.062 0.000 0.806 55 K CB 2.893 35.448 32.500 0.092 0.000 1.227 55 K HN -0.149 nan 8.250 nan 0.000 0.430 56 V N -0.589 119.371 119.914 0.077 0.000 3.102 56 V HA 0.634 4.754 4.120 0.001 0.000 0.312 56 V C -1.377 174.614 176.094 -0.171 0.000 1.135 56 V CA -1.201 61.154 62.300 0.092 0.000 1.022 56 V CB 1.716 33.674 31.823 0.225 0.000 1.056 56 V HN 0.624 nan 8.190 nan 0.000 0.436 57 L N 2.894 123.845 121.223 -0.454 0.000 2.264 57 L HA 0.873 5.214 4.340 0.001 0.000 0.289 57 L C 0.322 177.062 176.870 -0.217 0.000 1.044 57 L CA 0.031 54.469 54.840 -0.670 0.000 0.807 57 L CB 0.638 41.848 42.059 -1.416 0.000 1.192 57 L HN 1.153 nan 8.230 nan 0.000 0.425 58 A N 5.196 127.900 122.820 -0.193 0.000 2.292 58 A HA 0.708 5.028 4.320 0.001 0.000 0.319 58 A C -0.969 176.365 177.584 -0.417 0.000 1.206 58 A CA -0.527 51.333 52.037 -0.296 0.000 0.835 58 A CB 1.016 19.899 19.000 -0.196 0.000 1.164 58 A HN 0.519 nan 8.150 nan 0.000 0.505 59 V N 3.241 122.799 119.914 -0.593 0.000 2.325 59 V HA 0.282 4.403 4.120 0.001 0.000 0.280 59 V C 0.091 175.797 176.094 -0.647 0.000 1.016 59 V CA -0.351 61.475 62.300 -0.791 0.000 0.818 59 V CB 1.048 32.157 31.823 -1.191 0.000 1.019 59 V HN 0.878 nan 8.190 nan 0.000 0.434 60 T N 4.633 118.860 114.554 -0.545 0.000 2.729 60 T HA 0.376 4.727 4.350 0.001 0.000 0.296 60 T C 0.083 174.573 174.700 -0.351 0.000 0.928 60 T CA -0.121 61.750 62.100 -0.381 0.000 1.045 60 T CB 1.092 69.796 68.868 -0.273 0.000 0.902 60 T HN 0.335 nan 8.240 nan 0.000 0.500 61 V N 5.113 124.867 119.914 -0.267 0.000 2.364 61 V HA 0.243 4.364 4.120 0.001 0.000 0.272 61 V C 0.767 176.781 176.094 -0.133 0.000 1.036 61 V CA -0.449 61.732 62.300 -0.198 0.000 0.880 61 V CB 0.825 32.570 31.823 -0.129 0.000 0.991 61 V HN 0.893 nan 8.190 nan 0.000 0.460 62 N N 2.914 121.542 118.700 -0.121 0.000 2.205 62 N HA 0.451 5.191 4.740 0.001 0.000 0.201 62 N C 0.480 175.954 175.510 -0.059 0.000 1.128 62 N CA 0.354 53.353 53.050 -0.084 0.000 0.867 62 N CB 0.963 39.401 38.487 -0.083 0.000 0.996 62 N HN 0.849 nan 8.380 nan 0.000 0.503 63 G N 0.132 108.898 108.800 -0.056 0.000 2.340 63 G HA2 0.350 4.311 3.960 0.001 0.000 0.298 63 G HA3 0.350 4.311 3.960 0.001 0.000 0.298 63 G C -1.437 173.440 174.900 -0.038 0.000 1.498 63 G CA -0.682 44.394 45.100 -0.039 0.000 0.847 63 G HN 0.019 nan 8.290 nan 0.000 0.594 64 V N -1.310 118.588 119.914 -0.028 0.000 3.181 64 V HA 1.078 5.198 4.120 0.001 0.000 0.314 64 V C 0.813 176.890 176.094 -0.029 0.000 1.173 64 V CA 0.106 62.388 62.300 -0.030 0.000 1.052 64 V CB 1.272 33.080 31.823 -0.025 0.000 1.123 64 V HN 1.800 nan 8.190 nan 0.000 0.454 65 G N -0.435 108.344 108.800 -0.035 0.000 3.135 65 G HA2 0.336 4.296 3.960 0.001 0.000 0.159 65 G HA3 0.336 4.296 3.960 0.001 0.000 0.159 65 G C 0.077 174.959 174.900 -0.031 0.000 1.244 65 G CA -0.254 44.830 45.100 -0.028 0.000 0.965 65 G HN 0.616 nan 8.290 nan 0.000 0.599 66 N N 0.415 119.100 118.700 -0.025 0.000 2.300 66 N HA 0.046 4.787 4.740 0.001 0.000 0.179 66 N C 0.073 175.558 175.510 -0.041 0.000 1.016 66 N CA 0.722 53.757 53.050 -0.025 0.000 0.876 66 N CB 0.001 38.480 38.487 -0.014 0.000 0.979 66 N HN 0.309 nan 8.380 nan 0.000 0.432 67 N N -1.408 117.259 118.700 -0.056 0.000 2.525 67 N HA 0.277 5.018 4.740 0.001 0.000 0.270 67 N C -2.230 173.178 175.510 -0.170 0.000 1.321 67 N CA -1.199 51.796 53.050 -0.092 0.000 0.797 67 N CB 2.129 40.583 38.487 -0.055 0.000 1.529 67 N HN -0.258 nan 8.380 nan 0.000 0.491 68 P HA -0.018 nan 4.420 nan 0.000 0.226 68 P C 0.943 178.053 177.300 -0.316 0.000 1.153 68 P CA 0.736 63.512 63.100 -0.541 0.000 0.777 68 P CB 0.098 31.131 31.700 -1.112 0.000 0.794 69 Y N 0.720 120.743 120.300 -0.462 0.000 2.639 69 Y HA -0.104 4.446 4.550 0.001 0.000 0.297 69 Y C 1.357 177.251 175.900 -0.010 0.000 1.151 69 Y CA 1.051 58.902 58.100 -0.416 0.000 1.335 69 Y CB -0.713 37.443 38.460 -0.507 0.000 0.994 69 Y HN -0.074 nan 8.280 nan 0.000 0.548 70 D N 0.327 120.714 120.400 -0.022 0.000 2.371 70 D HA 0.033 4.674 4.640 0.001 0.000 0.221 70 D C -0.043 176.242 176.300 -0.026 0.000 0.986 70 D CA 0.910 54.898 54.000 -0.021 0.000 0.899 70 D CB 0.237 41.028 40.800 -0.015 0.000 0.902 70 D HN 0.300 nan 8.370 nan 0.000 0.530 71 I N 1.772 122.353 120.570 0.018 0.000 2.448 71 I HA 0.171 4.342 4.170 0.001 0.000 0.281 71 I C -0.226 176.080 176.117 0.315 0.000 1.027 71 I CA -0.649 60.722 61.300 0.118 0.000 1.111 71 I CB 1.449 39.509 38.000 0.100 0.000 1.236 71 I HN -0.057 nan 8.210 nan 0.000 0.452 72 H N 4.429 123.636 119.070 0.228 0.000 2.980 72 H HA 0.873 5.429 4.556 0.001 0.000 0.367 72 H C -1.822 173.768 175.328 0.437 0.000 1.206 72 H CA -1.276 54.968 56.048 0.325 0.000 1.126 72 H CB 2.306 32.039 29.762 -0.049 0.000 1.838 72 H HN 0.522 nan 8.280 nan 0.000 0.552 73 A N 1.888 125.172 122.820 0.773 0.000 2.335 73 A HA 0.506 4.826 4.320 0.001 0.000 0.304 73 A C -0.846 177.220 177.584 0.803 0.000 1.118 73 A CA -0.673 51.781 52.037 0.695 0.000 0.757 73 A CB 1.219 20.683 19.000 0.773 0.000 1.188 73 A HN 0.678 nan 8.150 nan 0.000 0.460 74 T N 2.219 117.184 114.554 0.685 0.000 2.792 74 T HA 0.584 4.934 4.350 0.001 0.000 0.280 74 T C 0.266 175.073 174.700 0.179 0.000 0.990 74 T CA 0.023 62.393 62.100 0.450 0.000 0.960 74 T CB 1.414 70.494 68.868 0.354 0.000 0.939 74 T HN 1.104 nan 8.240 nan 0.000 0.439 75 A N 3.661 126.322 122.820 -0.266 0.000 2.451 75 A HA 0.654 4.974 4.320 0.001 0.000 0.266 75 A C -0.412 176.968 177.584 -0.340 0.000 1.119 75 A CA -0.171 51.389 52.037 -0.796 0.000 0.786 75 A CB -0.290 18.127 19.000 -0.972 0.000 1.061 75 A HN 0.752 nan 8.150 nan 0.000 0.503 76 L N 4.918 125.965 121.223 -0.294 0.000 2.549 76 L HA 0.603 4.943 4.340 0.001 0.000 0.259 76 L C -2.666 174.129 176.870 -0.125 0.000 0.934 76 L CA -1.134 53.620 54.840 -0.143 0.000 0.865 76 L CB 2.634 44.666 42.059 -0.045 0.000 1.352 76 L HN 0.517 nan 8.230 nan 0.000 0.410 77 P HA 0.316 nan 4.420 nan 0.000 0.276 77 P C -1.375 175.855 177.300 -0.116 0.000 1.244 77 P CA -0.321 62.729 63.100 -0.083 0.000 0.801 77 P CB 1.703 33.371 31.700 -0.054 0.000 1.006 78 V N 2.509 122.366 119.914 -0.095 0.000 2.376 78 V HA 0.254 4.374 4.120 0.001 0.000 0.287 78 V C 0.038 176.079 176.094 -0.088 0.000 1.015 78 V CA -0.538 61.697 62.300 -0.107 0.000 0.834 78 V CB 0.716 32.478 31.823 -0.102 0.000 1.001 78 V HN 0.480 nan 8.190 nan 0.000 0.428 79 N N 3.449 122.098 118.700 -0.084 0.000 2.439 79 N HA 0.633 5.374 4.740 0.001 0.000 0.249 79 N C -0.439 175.033 175.510 -0.063 0.000 1.003 79 N CA -0.350 52.667 53.050 -0.054 0.000 0.942 79 N CB 1.883 40.351 38.487 -0.032 0.000 1.115 79 N HN 0.645 nan 8.380 nan 0.000 0.505 80 V N -0.021 119.861 119.914 -0.053 0.000 3.156 80 V HA 0.647 4.767 4.120 0.001 0.000 0.310 80 V C -0.733 175.403 176.094 0.071 0.000 1.234 80 V CA -1.200 61.080 62.300 -0.034 0.000 1.065 80 V CB 2.139 33.827 31.823 -0.225 0.000 1.088 80 V HN 0.464 nan 8.190 nan 0.000 0.451 81 R N 0.778 121.381 120.500 0.173 0.000 2.534 81 R HA 0.594 4.934 4.340 0.001 0.000 0.301 81 R C -2.904 173.446 176.300 0.083 0.000 0.961 81 R CA -1.876 54.285 56.100 0.103 0.000 0.871 81 R CB 2.064 32.415 30.300 0.084 0.000 1.170 81 R HN 0.518 nan 8.270 nan 0.000 0.446 82 P HA -0.023 nan 4.420 nan 0.000 0.266 82 P C 0.716 178.024 177.300 0.013 0.000 1.195 82 P CA 0.943 64.058 63.100 0.024 0.000 0.768 82 P CB 0.663 32.378 31.700 0.025 0.000 0.838 83 G N 0.792 109.594 108.800 0.003 0.000 2.199 83 G HA2 -0.215 3.745 3.960 0.001 0.000 0.254 83 G HA3 -0.215 3.745 3.960 0.001 0.000 0.254 83 G C 0.137 175.013 174.900 -0.040 0.000 0.982 83 G CA -0.035 45.059 45.100 -0.010 0.000 0.632 83 G HN 0.532 nan 8.290 nan 0.000 0.529 84 V N 1.429 121.318 119.914 -0.042 0.000 2.686 84 V HA 0.601 4.721 4.120 0.001 0.000 0.295 84 V C 0.768 176.713 176.094 -0.249 0.000 1.057 84 V CA 0.327 62.520 62.300 -0.177 0.000 1.012 84 V CB 1.669 33.335 31.823 -0.261 0.000 1.006 84 V HN 0.272 nan 8.190 nan 0.000 0.477 85 T N 4.158 118.473 114.554 -0.398 0.000 2.767 85 T HA 0.596 4.946 4.350 0.001 0.000 0.284 85 T C -0.917 173.386 174.700 -0.660 0.000 0.973 85 T CA -0.016 61.852 62.100 -0.386 0.000 0.996 85 T CB 0.350 69.084 68.868 -0.225 0.000 0.927 85 T HN 0.435 nan 8.240 nan 0.000 0.456 86 Y N 0.709 120.624 120.300 -0.641 0.000 2.549 86 Y HA 0.514 5.064 4.550 0.001 0.000 0.339 86 Y C 0.917 176.520 175.900 -0.495 0.000 1.053 86 Y CA -1.020 56.714 58.100 -0.609 0.000 1.105 86 Y CB 1.763 39.688 38.460 -0.892 0.000 1.258 86 Y HN 0.434 nan 8.280 nan 0.000 0.478 87 T N 1.707 116.194 114.554 -0.112 0.000 2.794 87 T HA 0.213 4.564 4.350 0.001 0.000 0.280 87 T C -1.487 173.225 174.700 0.019 0.000 0.987 87 T CA -0.534 61.536 62.100 -0.050 0.000 0.993 87 T CB 0.191 69.035 68.868 -0.040 0.000 0.939 87 T HN 0.470 nan 8.240 nan 0.000 0.449 88 Y N 2.605 122.777 120.300 -0.213 0.000 2.335 88 Y HA 0.496 5.046 4.550 0.001 0.000 0.339 88 Y C -0.165 175.585 175.900 -0.250 0.000 0.987 88 Y CA -0.300 57.622 58.100 -0.297 0.000 1.140 88 Y CB 0.892 38.818 38.460 -0.891 0.000 1.173 88 Y HN 0.553 nan 8.280 nan 0.000 0.486 89 T N 7.899 122.317 114.554 -0.227 0.000 2.886 89 T HA 0.577 4.927 4.350 0.001 0.000 0.292 89 T C -1.399 173.163 174.700 -0.230 0.000 1.012 89 T CA -0.582 61.442 62.100 -0.126 0.000 0.982 89 T CB 1.354 70.172 68.868 -0.082 0.000 1.018 89 T HN 0.693 nan 8.240 nan 0.000 0.451 90 I N 1.138 121.637 120.570 -0.119 0.000 3.102 90 I HA 0.628 4.798 4.170 0.001 0.000 0.310 90 I C -1.847 174.276 176.117 0.010 0.000 1.246 90 I CA -1.105 60.186 61.300 -0.014 0.000 0.979 90 I CB 2.212 40.184 38.000 -0.047 0.000 1.267 90 I HN 0.668 nan 8.210 nan 0.000 0.451 91 W N 4.879 126.333 121.300 0.256 0.000 2.666 91 W HA 0.816 5.476 4.660 0.001 0.000 0.334 91 W C -0.416 176.531 176.519 0.713 0.000 1.051 91 W CA -0.271 57.337 57.345 0.437 0.000 1.224 91 W CB 2.030 31.625 29.460 0.225 0.000 1.405 91 W HN 0.566 nan 8.180 nan 0.000 0.513 92 A N 3.174 126.666 122.820 1.121 0.000 2.574 92 A HA 0.961 5.281 4.320 0.001 0.000 0.297 92 A C -0.990 176.897 177.584 0.504 0.000 1.062 92 A CA -1.050 51.494 52.037 0.846 0.000 0.686 92 A CB 1.811 21.193 19.000 0.636 0.000 1.285 92 A HN 0.786 nan 8.150 nan 0.000 0.403 93 R N 0.034 120.513 120.500 -0.034 0.000 2.747 93 R HA 0.908 5.249 4.340 0.001 0.000 0.272 93 R C -0.670 175.599 176.300 -0.053 0.000 1.032 93 R CA -0.338 55.625 56.100 -0.229 0.000 0.896 93 R CB 1.318 31.118 30.300 -0.834 0.000 1.253 93 R HN 1.763 nan 8.270 nan 0.000 0.461 94 A N 0.251 123.063 122.820 -0.012 0.000 2.485 94 A HA 0.451 4.771 4.320 0.001 0.000 0.292 94 A C 0.106 177.766 177.584 0.127 0.000 1.147 94 A CA -0.575 51.517 52.037 0.092 0.000 0.750 94 A CB 1.813 20.831 19.000 0.030 0.000 1.331 94 A HN 0.899 nan 8.150 nan 0.000 0.419 95 E N -0.035 120.280 120.200 0.190 0.000 2.110 95 E HA -0.094 4.257 4.350 0.001 0.000 0.193 95 E C 0.220 176.848 176.600 0.046 0.000 0.988 95 E CA 1.790 58.284 56.400 0.158 0.000 0.804 95 E CB 0.022 29.800 29.700 0.131 0.000 0.745 95 E HN 0.617 nan 8.360 nan 0.000 0.458 96 Q N 0.201 120.016 119.800 0.025 0.000 2.372 96 Q HA 0.304 4.644 4.340 0.001 0.000 0.273 96 Q C -1.139 174.863 176.000 0.003 0.000 1.078 96 Q CA -1.065 54.742 55.803 0.008 0.000 0.806 96 Q CB 1.671 30.410 28.738 0.002 0.000 1.332 96 Q HN -0.049 nan 8.270 nan 0.000 0.435 97 D N 0.221 120.623 120.400 0.002 0.000 2.370 97 D HA 0.197 4.837 4.640 0.001 0.000 0.235 97 D C 1.153 177.451 176.300 -0.004 0.000 1.228 97 D CA 2.084 56.086 54.000 0.003 0.000 0.884 97 D CB 0.620 41.423 40.800 0.006 0.000 1.201 97 D HN 0.849 nan 8.370 nan 0.000 0.456 98 G N -0.665 108.130 108.800 -0.009 0.000 2.218 98 G HA2 -0.111 3.849 3.960 0.001 0.000 0.216 98 G HA3 -0.111 3.849 3.960 0.001 0.000 0.216 98 G C 0.429 175.304 174.900 -0.042 0.000 0.994 98 G CA 0.343 45.429 45.100 -0.023 0.000 0.637 98 G HN 0.826 nan 8.290 nan 0.000 0.505 99 A N -0.298 122.500 122.820 -0.037 0.000 2.366 99 A HA 0.743 5.063 4.320 0.001 0.000 0.249 99 A C 0.141 177.646 177.584 -0.131 0.000 1.084 99 A CA 0.556 52.561 52.037 -0.054 0.000 0.794 99 A CB 1.189 20.177 19.000 -0.020 0.000 1.034 99 A HN 1.228 nan 8.150 nan 0.000 0.491 100 V N 1.617 121.404 119.914 -0.211 0.000 2.686 100 V HA 0.552 4.672 4.120 0.001 0.000 0.306 100 V C -0.762 174.997 176.094 -0.558 0.000 1.065 100 V CA -0.380 61.633 62.300 -0.478 0.000 0.894 100 V CB 1.786 33.173 31.823 -0.726 0.000 1.004 100 V HN 0.735 nan 8.190 nan 0.000 0.424 101 V N 2.721 122.261 119.914 -0.625 0.000 2.808 101 V HA 0.549 4.669 4.120 0.001 0.000 0.308 101 V C -0.271 175.351 176.094 -0.787 0.000 1.099 101 V CA -0.475 61.453 62.300 -0.620 0.000 0.920 101 V CB 2.523 33.878 31.823 -0.781 0.000 1.014 101 V HN 0.844 nan 8.190 nan 0.000 0.425 102 S N 3.708 119.091 115.700 -0.527 0.000 2.489 102 S HA 0.755 5.225 4.470 0.001 0.000 0.291 102 S C -0.862 173.324 174.600 -0.691 0.000 1.151 102 S CA -0.305 57.554 58.200 -0.569 0.000 1.082 102 S CB 0.774 63.805 63.200 -0.282 0.000 1.019 102 S HN 0.475 nan 8.310 nan 0.000 0.492 103 F N 2.135 121.956 119.950 -0.216 0.000 2.402 103 F HA 0.498 5.025 4.527 0.001 0.000 0.355 103 F C 0.981 176.627 175.800 -0.257 0.000 1.123 103 F CA -0.620 57.304 58.000 -0.127 0.000 1.021 103 F CB 1.601 40.603 39.000 0.004 0.000 1.160 103 F HN 0.525 nan 8.300 nan 0.000 0.451 104 T N 0.452 114.993 114.554 -0.023 0.000 2.901 104 T HA 0.815 5.166 4.350 0.001 0.000 0.293 104 T C -1.477 173.224 174.700 0.002 0.000 1.084 104 T CA -0.962 61.064 62.100 -0.124 0.000 1.008 104 T CB 1.972 70.716 68.868 -0.208 0.000 1.170 104 T HN 0.465 nan 8.240 nan 0.000 0.509 105 V N 0.297 120.168 119.914 -0.071 0.000 2.808 105 V HA 0.897 5.017 4.120 0.001 0.000 0.308 105 V C -0.164 175.835 176.094 -0.158 0.000 1.099 105 V CA 0.547 62.771 62.300 -0.125 0.000 0.920 105 V CB 1.458 33.034 31.823 -0.411 0.000 1.014 105 V HN 1.628 nan 8.190 nan 0.000 0.425 106 G N 4.359 113.078 108.800 -0.136 0.000 2.550 106 G HA2 0.437 4.398 3.960 0.001 0.000 0.293 106 G HA3 0.437 4.398 3.960 0.001 0.000 0.293 106 G C -1.321 173.443 174.900 -0.226 0.000 1.402 106 G CA -0.417 44.465 45.100 -0.363 0.000 0.784 106 G HN 1.078 nan 8.290 nan 0.000 0.482 107 N N -1.044 117.438 118.700 -0.364 0.000 2.405 107 N HA 0.188 4.929 4.740 0.001 0.000 0.269 107 N C 1.132 176.565 175.510 -0.127 0.000 1.249 107 N CA -0.201 52.779 53.050 -0.118 0.000 0.974 107 N CB 0.607 39.053 38.487 -0.069 0.000 1.204 107 N HN 0.704 nan 8.380 nan 0.000 0.565 108 Q N -1.014 118.734 119.800 -0.087 0.000 2.472 108 Q HA 0.033 4.373 4.340 0.001 0.000 0.208 108 Q C 0.237 176.118 176.000 -0.198 0.000 0.958 108 Q CA 0.351 56.093 55.803 -0.102 0.000 0.932 108 Q CB 0.096 28.803 28.738 -0.052 0.000 1.007 108 Q HN 0.568 nan 8.270 nan 0.000 0.508 109 S N -0.343 115.217 115.700 -0.233 0.000 3.651 109 S HA 0.141 4.611 4.470 0.001 0.000 0.201 109 S C 0.067 174.312 174.600 -0.592 0.000 1.028 109 S CA -0.204 57.764 58.200 -0.386 0.000 1.564 109 S CB 0.196 63.299 63.200 -0.162 0.000 0.787 109 S HN 0.606 nan 8.310 nan 0.000 0.627 110 H N -0.052 118.953 119.070 -0.107 0.000 2.567 110 H HA 0.456 5.012 4.556 0.001 0.000 0.267 110 H C -1.293 173.934 175.328 -0.168 0.000 1.148 110 H CA -0.508 55.457 56.048 -0.139 0.000 1.031 110 H CB 0.257 29.949 29.762 -0.117 0.000 1.691 110 H HN 0.217 nan 8.280 nan 0.000 0.588 111 D N 1.060 121.376 120.400 -0.141 0.000 2.217 111 D HA 0.144 4.784 4.640 0.001 0.000 0.243 111 D C -0.305 175.785 176.300 -0.351 0.000 1.054 111 D CA -0.453 53.423 54.000 -0.207 0.000 0.838 111 D CB 1.652 42.320 40.800 -0.220 0.000 1.162 111 D HN 0.144 nan 8.370 nan 0.000 0.472 112 D N 1.095 121.333 120.400 -0.270 0.000 2.256 112 D HA 0.078 4.718 4.640 0.001 0.000 0.250 112 D C 0.635 176.779 176.300 -0.260 0.000 1.093 112 D CA -0.210 53.617 54.000 -0.289 0.000 0.882 112 D CB 0.852 41.541 40.800 -0.184 0.000 1.185 112 D HN 0.345 nan 8.370 nan 0.000 0.437 113 Y N 0.548 120.820 120.300 -0.047 0.000 2.490 113 Y HA 0.330 4.880 4.550 0.001 0.000 0.285 113 Y C 1.552 177.509 175.900 0.094 0.000 1.117 113 Y CA 0.097 58.228 58.100 0.053 0.000 1.262 113 Y CB 0.544 39.090 38.460 0.143 0.000 1.043 113 Y HN 0.468 nan 8.280 nan 0.000 0.553 114 G N -0.143 108.716 108.800 0.099 0.000 2.368 114 G HA2 0.579 4.539 3.960 0.001 0.000 0.293 114 G HA3 0.579 4.539 3.960 0.001 0.000 0.293 114 G C -1.594 173.069 174.900 -0.396 0.000 1.467 114 G CA -1.119 43.974 45.100 -0.013 0.000 0.804 114 G HN 0.145 nan 8.290 nan 0.000 0.535 115 R N -1.054 118.957 120.500 -0.814 0.000 2.728 115 R HA 0.615 4.955 4.340 0.001 0.000 0.274 115 R C -2.039 173.748 176.300 -0.854 0.000 1.032 115 R CA -1.095 54.431 56.100 -0.956 0.000 0.866 115 R CB 0.823 30.876 30.300 -0.412 0.000 1.263 115 R HN 0.491 nan 8.270 nan 0.000 0.475 116 L N 2.117 123.010 121.223 -0.551 0.000 2.318 116 L HA 0.397 4.738 4.340 0.001 0.000 0.277 116 L C -0.775 176.033 176.870 -0.103 0.000 1.008 116 L CA -1.007 53.727 54.840 -0.177 0.000 0.846 116 L CB 1.310 43.426 42.059 0.095 0.000 1.220 116 L HN 0.626 nan 8.230 nan 0.000 0.423 117 H N 4.035 122.998 119.070 -0.178 0.000 2.620 117 H HA 0.125 4.681 4.556 0.001 0.000 0.313 117 H C -0.114 175.119 175.328 -0.158 0.000 1.075 117 H CA -0.071 55.882 56.048 -0.158 0.000 1.397 117 H CB 0.623 30.316 29.762 -0.114 0.000 1.446 117 H HN 0.554 nan 8.280 nan 0.000 0.493 118 E N 2.943 122.757 120.200 -0.643 0.000 2.228 118 E HA -0.278 4.072 4.350 0.001 0.000 0.213 118 E C -0.546 175.796 176.600 -0.430 0.000 1.282 118 E CA 0.039 56.038 56.400 -0.669 0.000 0.707 118 E CB -0.508 28.782 29.700 -0.683 0.000 1.150 118 E HN 0.650 nan 8.360 nan 0.000 0.362 119 Q N 1.160 120.729 119.800 -0.384 0.000 2.313 119 Q HA 0.071 4.412 4.340 0.001 0.000 0.266 119 Q C 0.545 176.404 176.000 -0.235 0.000 0.989 119 Q CA 0.333 56.002 55.803 -0.224 0.000 0.890 119 Q CB 0.699 29.306 28.738 -0.218 0.000 1.200 119 Q HN 0.243 nan 8.270 nan 0.000 0.396 120 Q N 2.183 121.928 119.800 -0.091 0.000 2.313 120 Q HA 0.259 4.600 4.340 0.001 0.000 0.266 120 Q C -0.083 175.940 176.000 0.039 0.000 0.989 120 Q CA 0.112 55.881 55.803 -0.055 0.000 0.890 120 Q CB 0.878 29.610 28.738 -0.009 0.000 1.200 120 Q HN 0.428 nan 8.270 nan 0.000 0.396 121 I N 2.282 122.857 120.570 0.008 0.000 2.441 121 I HA 0.266 4.436 4.170 0.001 0.000 0.295 121 I C 0.906 177.071 176.117 0.081 0.000 0.994 121 I CA -0.461 60.894 61.300 0.092 0.000 1.144 121 I CB 1.386 39.409 38.000 0.038 0.000 1.314 121 I HN 0.557 nan 8.210 nan 0.000 0.445 122 T N 0.180 114.806 114.554 0.119 0.000 2.910 122 T HA 0.290 4.641 4.350 0.001 0.000 0.279 122 T C 1.268 175.980 174.700 0.020 0.000 0.989 122 T CA 0.086 62.225 62.100 0.065 0.000 0.968 122 T CB 1.294 70.208 68.868 0.077 0.000 1.135 122 T HN 0.713 nan 8.240 nan 0.000 0.562 123 T N -1.910 112.640 114.554 -0.006 0.000 2.995 123 T HA 0.057 4.408 4.350 0.001 0.000 0.269 123 T C 0.420 175.041 174.700 -0.133 0.000 1.091 123 T CA 0.409 62.473 62.100 -0.060 0.000 1.128 123 T CB -0.289 68.558 68.868 -0.034 0.000 0.891 123 T HN 0.587 nan 8.240 nan 0.000 0.492 124 E N 0.816 120.991 120.200 -0.041 0.000 2.249 124 E HA 0.230 4.580 4.350 0.001 0.000 0.280 124 E C -0.835 175.808 176.600 0.071 0.000 1.016 124 E CA -0.878 55.526 56.400 0.007 0.000 0.830 124 E CB 0.596 30.348 29.700 0.087 0.000 1.081 124 E HN 0.530 nan 8.360 nan 0.000 0.395 125 W N 1.994 123.420 121.300 0.211 0.000 2.295 125 W HA 0.002 4.662 4.660 0.001 0.000 0.335 125 W C 0.856 177.617 176.519 0.404 0.000 1.351 125 W CA 0.368 57.926 57.345 0.356 0.000 1.273 125 W CB 0.390 30.039 29.460 0.316 0.000 1.214 125 W HN 0.173 nan 8.180 nan 0.000 0.563 126 Q N 4.867 125.063 119.800 0.660 0.000 2.389 126 Q HA 0.360 4.700 4.340 0.001 0.000 0.277 126 Q C -2.395 173.367 176.000 -0.397 0.000 1.082 126 Q CA -2.240 53.618 55.803 0.091 0.000 0.810 126 Q CB 2.919 31.548 28.738 -0.182 0.000 1.374 126 Q HN 0.089 nan 8.270 nan 0.000 0.422 127 P HA 0.333 nan 4.420 nan 0.000 0.284 127 P C -1.248 175.441 177.300 -1.020 0.000 1.253 127 P CA -0.213 62.109 63.100 -1.298 0.000 0.800 127 P CB 0.563 31.412 31.700 -1.420 0.000 0.961 128 F N 0.338 120.095 119.950 -0.322 0.000 2.529 128 F HA 0.561 5.088 4.527 0.001 0.000 0.320 128 F C 0.810 176.597 175.800 -0.022 0.000 1.118 128 F CA -0.334 57.596 58.000 -0.118 0.000 0.915 128 F CB 2.465 41.383 39.000 -0.136 0.000 1.161 128 F HN 0.166 nan 8.300 nan 0.000 0.445 129 T N 4.088 118.774 114.554 0.219 0.000 2.900 129 T HA 0.812 5.163 4.350 0.001 0.000 0.303 129 T C -1.479 173.440 174.700 0.365 0.000 1.142 129 T CA -0.495 61.733 62.100 0.214 0.000 1.007 129 T CB 1.046 69.945 68.868 0.052 0.000 1.156 129 T HN 0.534 nan 8.240 nan 0.000 0.490 130 F N 0.114 120.180 119.950 0.194 0.000 2.773 130 F HA 0.797 5.324 4.527 0.001 0.000 0.314 130 F C -1.184 174.748 175.800 0.220 0.000 1.160 130 F CA -1.163 56.932 58.000 0.159 0.000 0.920 130 F CB 1.060 40.128 39.000 0.114 0.000 1.323 130 F HN 0.484 nan 8.300 nan 0.000 0.457 131 E N 1.004 121.440 120.200 0.394 0.000 2.207 131 E HA 0.654 5.005 4.350 0.001 0.000 0.270 131 E C -1.651 175.212 176.600 0.438 0.000 0.927 131 E CA -0.954 55.583 56.400 0.228 0.000 0.799 131 E CB 2.838 32.599 29.700 0.103 0.000 1.172 131 E HN 0.555 nan 8.360 nan 0.000 0.404 132 F N -1.751 118.335 119.950 0.226 0.000 2.645 132 F HA 0.630 5.158 4.527 0.001 0.000 0.310 132 F C -0.924 174.979 175.800 0.172 0.000 1.102 132 F CA -0.878 57.273 58.000 0.251 0.000 0.952 132 F CB 1.483 40.700 39.000 0.363 0.000 1.326 132 F HN 0.088 nan 8.300 nan 0.000 0.456 133 T N 1.855 116.558 114.554 0.249 0.000 2.807 133 T HA 0.491 4.841 4.350 0.001 0.000 0.279 133 T C -0.774 173.970 174.700 0.073 0.000 0.993 133 T CA -0.668 61.484 62.100 0.088 0.000 0.970 133 T CB 1.750 70.654 68.868 0.059 0.000 0.950 133 T HN 0.598 nan 8.240 nan 0.000 0.441 134 V N 4.068 123.932 119.914 -0.083 0.000 2.381 134 V HA 0.099 4.219 4.120 0.001 0.000 0.257 134 V C 1.464 177.483 176.094 -0.124 0.000 1.057 134 V CA 0.099 62.136 62.300 -0.439 0.000 1.013 134 V CB 0.158 31.806 31.823 -0.292 0.000 1.069 134 V HN 1.142 nan 8.190 nan 0.000 0.484 135 S N 1.763 117.489 115.700 0.043 0.000 2.548 135 S HA 0.051 4.522 4.470 0.001 0.000 0.215 135 S C 0.446 175.131 174.600 0.142 0.000 0.976 135 S CA -0.012 58.271 58.200 0.138 0.000 0.908 135 S CB -0.105 63.219 63.200 0.205 0.000 0.781 135 S HN 0.857 nan 8.310 nan 0.000 0.519 136 D N 0.854 121.361 120.400 0.178 0.000 2.668 136 D HA 0.240 4.881 4.640 0.001 0.000 0.249 136 D C 0.177 176.535 176.300 0.097 0.000 1.150 136 D CA -0.809 53.276 54.000 0.142 0.000 1.090 136 D CB 0.020 40.926 40.800 0.178 0.000 1.244 136 D HN 0.063 nan 8.370 nan 0.000 0.636 137 Q N -0.682 119.168 119.800 0.083 0.000 2.212 137 Q HA 0.155 4.495 4.340 0.001 0.000 0.213 137 Q C -0.446 175.588 176.000 0.058 0.000 0.874 137 Q CA -0.255 55.583 55.803 0.058 0.000 0.965 137 Q CB 0.591 29.355 28.738 0.043 0.000 1.074 137 Q HN 0.298 nan 8.270 nan 0.000 0.473 138 E N 0.803 121.053 120.200 0.082 0.000 2.366 138 E HA 0.037 4.387 4.350 0.001 0.000 0.266 138 E C 0.979 177.608 176.600 0.049 0.000 1.051 138 E CA 0.325 56.773 56.400 0.079 0.000 0.884 138 E CB 1.409 31.194 29.700 0.143 0.000 1.006 138 E HN 0.216 nan 8.360 nan 0.000 0.417 139 T N -2.794 111.782 114.554 0.036 0.000 2.959 139 T HA 0.197 4.548 4.350 0.001 0.000 0.254 139 T C 0.518 175.223 174.700 0.008 0.000 1.003 139 T CA -0.192 61.920 62.100 0.021 0.000 0.950 139 T CB 0.372 69.251 68.868 0.018 0.000 1.090 139 T HN 0.114 nan 8.240 nan 0.000 0.503 140 V N 3.809 123.732 119.914 0.015 0.000 2.376 140 V HA 0.618 4.738 4.120 0.001 0.000 0.287 140 V C -0.145 175.961 176.094 0.019 0.000 1.015 140 V CA -1.276 61.026 62.300 0.003 0.000 0.834 140 V CB 1.000 32.822 31.823 -0.002 0.000 1.001 140 V HN 0.598 nan 8.190 nan 0.000 0.428 141 I N 2.971 123.552 120.570 0.017 0.000 3.436 141 I HA 0.907 5.078 4.170 0.001 0.000 0.296 141 I C -0.290 175.829 176.117 0.004 0.000 1.143 141 I CA -1.292 60.040 61.300 0.054 0.000 1.009 141 I CB 2.296 40.393 38.000 0.162 0.000 1.301 141 I HN 0.666 nan 8.210 nan 0.000 0.503 142 R N 1.341 121.846 120.500 0.008 0.000 2.836 142 R HA 0.852 5.193 4.340 0.001 0.000 0.269 142 R C -1.625 174.676 176.300 0.001 0.000 1.010 142 R CA -0.974 55.119 56.100 -0.011 0.000 0.930 142 R CB 1.927 32.232 30.300 0.008 0.000 1.218 142 R HN 0.798 nan 8.270 nan 0.000 0.473 143 A N 1.943 124.774 122.820 0.018 0.000 2.893 143 A HA 0.462 4.783 4.320 0.001 0.000 0.333 143 A C -2.623 175.086 177.584 0.209 0.000 1.152 143 A CA -1.742 50.361 52.037 0.110 0.000 0.782 143 A CB 0.785 19.877 19.000 0.153 0.000 1.108 143 A HN 0.488 nan 8.150 nan 0.000 0.469 144 P HA 0.402 nan 4.420 nan 0.000 0.281 144 P C -0.572 176.903 177.300 0.292 0.000 1.252 144 P CA 0.090 63.381 63.100 0.318 0.000 0.778 144 P CB 0.869 32.773 31.700 0.340 0.000 0.895 145 I N 3.671 124.474 120.570 0.389 0.000 2.339 145 I HA 0.283 4.454 4.170 0.001 0.000 0.290 145 I C 0.529 176.684 176.117 0.065 0.000 0.994 145 I CA -0.568 60.822 61.300 0.149 0.000 1.191 145 I CB 0.663 38.813 38.000 0.251 0.000 1.343 145 I HN 0.324 nan 8.210 nan 0.000 0.458 146 H N 5.812 124.745 119.070 -0.228 0.000 2.517 146 H HA 0.291 4.847 4.556 0.001 0.000 0.317 146 H C -0.409 174.736 175.328 -0.305 0.000 1.080 146 H CA -0.526 55.443 56.048 -0.133 0.000 1.301 146 H CB 1.512 31.254 29.762 -0.033 0.000 1.425 146 H HN 0.560 nan 8.280 nan 0.000 0.471 147 F N 0.309 120.391 119.950 0.220 0.000 2.728 147 F HA 0.195 4.723 4.527 0.001 0.000 0.314 147 F C 2.091 177.941 175.800 0.084 0.000 1.094 147 F CA -0.274 57.829 58.000 0.172 0.000 1.217 147 F CB 0.817 39.858 39.000 0.069 0.000 1.056 147 F HN 0.636 nan 8.300 nan 0.000 0.577 148 G N 0.539 109.337 108.800 -0.003 0.000 3.414 148 G HA2 0.126 4.087 3.960 0.001 0.000 0.258 148 G HA3 0.126 4.087 3.960 0.001 0.000 0.258 148 G C -0.222 174.532 174.900 -0.243 0.000 1.348 148 G CA -0.042 44.991 45.100 -0.112 0.000 1.319 148 G HN 0.056 nan 8.290 nan 0.000 0.555 149 F N -0.273 119.689 119.950 0.020 0.000 2.384 149 F HA 0.468 4.995 4.527 0.001 0.000 0.338 149 F C 1.586 177.378 175.800 -0.012 0.000 1.103 149 F CA -0.446 57.549 58.000 -0.008 0.000 1.157 149 F CB 1.512 40.491 39.000 -0.035 0.000 1.167 149 F HN 0.118 nan 8.300 nan 0.000 0.529 150 A N 2.838 125.749 122.820 0.151 0.000 1.927 150 A HA -0.221 4.099 4.320 0.001 0.000 0.220 150 A C 2.270 179.898 177.584 0.072 0.000 1.185 150 A CA 2.135 54.220 52.037 0.079 0.000 0.639 150 A CB -1.318 17.717 19.000 0.058 0.000 0.820 150 A HN 0.899 nan 8.150 nan 0.000 0.451 151 A N -0.544 122.329 122.820 0.089 0.000 2.186 151 A HA -0.160 4.160 4.320 0.001 0.000 0.219 151 A C 1.639 179.242 177.584 0.031 0.000 1.159 151 A CA 1.724 53.783 52.037 0.038 0.000 0.680 151 A CB -0.524 18.476 19.000 0.001 0.000 0.787 151 A HN 0.560 nan 8.150 nan 0.000 0.467 152 N N -0.461 118.280 118.700 0.068 0.000 2.353 152 N HA 0.082 4.823 4.740 0.001 0.000 0.185 152 N C 0.046 175.559 175.510 0.004 0.000 1.098 152 N CA 0.118 53.194 53.050 0.044 0.000 0.872 152 N CB 0.056 38.603 38.487 0.100 0.000 0.970 152 N HN 0.199 nan 8.380 nan 0.000 0.467 153 V N 0.807 120.723 119.914 0.004 0.000 2.509 153 V HA 0.197 4.317 4.120 0.001 0.000 0.297 153 V C 1.492 177.569 176.094 -0.029 0.000 1.014 153 V CA 0.846 63.135 62.300 -0.019 0.000 1.127 153 V CB 0.067 31.882 31.823 -0.012 0.000 0.925 153 V HN 0.566 nan 8.190 nan 0.000 0.480 154 G N 3.417 112.189 108.800 -0.046 0.000 2.143 154 G HA2 -0.232 3.728 3.960 0.001 0.000 0.249 154 G HA3 -0.232 3.728 3.960 0.001 0.000 0.249 154 G C 0.080 174.949 174.900 -0.052 0.000 0.981 154 G CA 0.250 45.322 45.100 -0.046 0.000 0.665 154 G HN 0.684 nan 8.290 nan 0.000 0.528 155 N N -0.444 118.216 118.700 -0.066 0.000 2.381 155 N HA 0.745 5.485 4.740 0.001 0.000 0.294 155 N C -0.791 174.635 175.510 -0.140 0.000 1.216 155 N CA 0.057 53.063 53.050 -0.073 0.000 0.803 155 N CB 1.747 40.206 38.487 -0.048 0.000 1.372 155 N HN 0.023 nan 8.380 nan 0.000 0.500 156 T N 1.453 115.897 114.554 -0.182 0.000 2.809 156 T HA 0.502 4.853 4.350 0.001 0.000 0.284 156 T C -0.271 174.157 174.700 -0.453 0.000 0.992 156 T CA -0.360 61.510 62.100 -0.384 0.000 0.957 156 T CB 0.756 69.321 68.868 -0.505 0.000 0.942 156 T HN 0.234 nan 8.240 nan 0.000 0.439 157 I N 3.523 123.839 120.570 -0.424 0.000 2.353 157 I HA 0.385 4.555 4.170 0.001 0.000 0.293 157 I C -0.606 175.294 176.117 -0.362 0.000 0.992 157 I CA -1.023 60.136 61.300 -0.236 0.000 1.268 157 I CB 0.426 38.476 38.000 0.084 0.000 1.387 157 I HN 0.570 nan 8.210 nan 0.000 0.478 158 Y N 6.258 126.572 120.300 0.023 0.000 2.377 158 Y HA 0.737 5.287 4.550 0.001 0.000 0.339 158 Y C 0.194 176.328 175.900 0.391 0.000 1.011 158 Y CA -1.037 57.137 58.100 0.124 0.000 1.093 158 Y CB 1.405 39.915 38.460 0.084 0.000 1.201 158 Y HN 0.419 nan 8.280 nan 0.000 0.455 159 I N -0.736 120.191 120.570 0.594 0.000 2.730 159 I HA 0.869 5.040 4.170 0.001 0.000 0.298 159 I C -1.534 174.961 176.117 0.631 0.000 1.089 159 I CA -0.751 60.967 61.300 0.697 0.000 1.041 159 I CB 2.606 40.987 38.000 0.635 0.000 1.235 159 I HN 0.435 nan 8.210 nan 0.000 0.423 160 D N 2.334 123.096 120.400 0.603 0.000 2.622 160 D HA 0.502 5.142 4.640 0.001 0.000 0.255 160 D C 0.202 176.726 176.300 0.373 0.000 1.246 160 D CA 0.549 54.804 54.000 0.425 0.000 0.795 160 D CB 2.228 43.059 40.800 0.052 0.000 1.369 160 D HN 1.163 nan 8.370 nan 0.000 0.425 161 G N 1.062 110.004 108.800 0.236 0.000 2.273 161 G HA2 -0.225 3.735 3.960 0.001 0.000 0.280 161 G HA3 -0.225 3.735 3.960 0.001 0.000 0.280 161 G C 0.110 175.125 174.900 0.192 0.000 1.047 161 G CA 0.433 45.645 45.100 0.187 0.000 0.869 161 G HN 0.508 nan 8.290 nan 0.000 0.502 162 L N 0.487 121.810 121.223 0.166 0.000 2.534 162 L HA 0.544 4.884 4.340 0.001 0.000 0.271 162 L C 0.550 177.380 176.870 -0.067 0.000 1.178 162 L CA 0.835 55.686 54.840 0.019 0.000 0.907 162 L CB 0.427 42.554 42.059 0.112 0.000 1.164 162 L HN 1.024 nan 8.230 nan 0.000 0.482 163 A N 7.011 129.740 122.820 -0.151 0.000 2.357 163 A HA 0.682 5.002 4.320 0.001 0.000 0.295 163 A C -0.802 176.686 177.584 -0.160 0.000 1.121 163 A CA -0.467 51.500 52.037 -0.116 0.000 0.742 163 A CB 0.606 19.580 19.000 -0.043 0.000 1.181 163 A HN 0.652 nan 8.150 nan 0.000 0.454 164 I N 3.257 123.763 120.570 -0.107 0.000 2.354 164 I HA 0.455 4.625 4.170 0.001 0.000 0.286 164 I C -0.783 175.370 176.117 0.060 0.000 1.007 164 I CA -0.658 60.635 61.300 -0.011 0.000 1.167 164 I CB 1.628 39.636 38.000 0.013 0.000 1.320 164 I HN 0.320 nan 8.210 nan 0.000 0.458 165 V N 4.996 124.971 119.914 0.102 0.000 2.735 165 V HA 0.294 4.414 4.120 0.001 0.000 0.310 165 V C 0.032 176.175 176.094 0.082 0.000 1.061 165 V CA -0.775 61.581 62.300 0.094 0.000 0.913 165 V CB 2.212 34.043 31.823 0.013 0.000 1.005 165 V HN 0.644 nan 8.190 nan 0.000 0.428 166 D N 0.000 120.402 120.400 0.004 0.000 6.856 166 D HA 0.000 4.640 4.640 0.001 0.000 0.175 166 D CA 0.000 53.807 54.000 -0.322 0.000 0.868 166 D CB 0.000 40.641 40.800 -0.265 0.000 0.688 166 D HN 0.000 nan 8.370 nan 0.000 0.683