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 1jts_1_R DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALICHLATMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.704 174.700 0.006 0.000 1.109 12 T CA 0.000 62.102 62.100 0.004 0.000 1.349 12 T CB 0.000 68.871 68.868 0.004 0.000 0.612 13 N N 2.430 121.135 118.700 0.009 0.000 2.160 13 N HA 0.086 4.826 4.740 0.001 0.000 0.283 13 N C 0.285 175.804 175.510 0.014 0.000 1.363 13 N CA -0.001 53.057 53.050 0.013 0.000 0.848 13 N CB -0.297 38.198 38.487 0.014 0.000 1.127 13 N HN 0.678 nan 8.380 nan 0.000 0.493 14 L N -0.636 120.597 121.223 0.017 0.000 2.357 14 L HA 0.492 4.833 4.340 0.001 0.000 0.273 14 L C 0.113 177.001 176.870 0.030 0.000 1.080 14 L CA -1.401 53.448 54.840 0.015 0.000 0.803 14 L CB 0.433 42.496 42.059 0.006 0.000 1.174 14 L HN 0.347 nan 8.230 nan 0.000 0.443 15 L N 1.877 123.115 121.223 0.024 0.000 2.467 15 L HA 0.135 4.476 4.340 0.001 0.000 0.270 15 L C 0.065 176.969 176.870 0.057 0.000 1.205 15 L CA 0.224 55.090 54.840 0.044 0.000 0.828 15 L CB 0.054 42.126 42.059 0.021 0.000 1.101 15 L HN 0.681 nan 8.230 nan 0.000 0.479 16 Y N 1.481 121.778 120.300 -0.005 0.000 2.411 16 Y HA 0.264 4.814 4.550 0.000 0.000 0.333 16 Y C 0.387 176.284 175.900 -0.006 0.000 1.186 16 Y CA 0.504 58.601 58.100 -0.005 0.000 1.381 16 Y CB 0.974 39.431 38.460 -0.004 0.000 1.273 16 Y HN 0.658 nan 8.280 nan 0.000 0.546 17 T N 5.682 119.570 114.554 -1.109 0.000 3.012 17 T HA 0.284 4.634 4.350 0.001 0.000 0.330 17 T C 0.113 174.298 174.700 -0.859 0.000 1.321 17 T CA -0.830 60.764 62.100 -0.843 0.000 1.067 17 T CB 1.154 69.816 68.868 -0.342 0.000 1.235 17 T HN 0.840 nan 8.240 nan 0.000 0.479 18 R N 1.833 122.007 120.500 -0.543 0.000 2.328 18 R HA 0.071 4.411 4.340 0.001 0.000 0.207 18 R C 0.900 177.111 176.300 -0.149 0.000 1.056 18 R CA -0.006 55.950 56.100 -0.240 0.000 1.016 18 R CB -0.086 30.160 30.300 -0.091 0.000 0.872 18 R HN 0.419 nan 8.270 nan 0.000 0.471 19 N N 2.979 121.575 118.700 -0.174 0.000 2.423 19 N HA -0.099 4.641 4.740 0.001 0.000 0.275 19 N C -0.257 175.206 175.510 -0.079 0.000 1.283 19 N CA 0.348 53.335 53.050 -0.106 0.000 0.932 19 N CB 0.554 38.979 38.487 -0.104 0.000 1.185 19 N HN 0.180 nan 8.380 nan 0.000 0.483 20 D N 3.236 123.607 120.400 -0.047 0.000 2.841 20 D HA -0.024 4.616 4.640 0.001 0.000 0.244 20 D C -0.205 176.082 176.300 -0.021 0.000 1.228 20 D CA -0.172 53.812 54.000 -0.025 0.000 0.872 20 D CB -0.318 40.475 40.800 -0.012 0.000 1.082 20 D HN 0.011 nan 8.370 nan 0.000 0.457 21 V N 1.463 121.359 119.914 -0.029 0.000 2.509 21 V HA 0.128 4.248 4.120 0.001 0.000 0.284 21 V C 0.830 176.915 176.094 -0.016 0.000 1.047 21 V CA -0.901 61.386 62.300 -0.023 0.000 0.952 21 V CB 1.328 33.134 31.823 -0.028 0.000 0.988 21 V HN 0.468 nan 8.190 nan 0.000 0.469 22 S N 2.731 118.425 115.700 -0.010 0.000 2.593 22 S HA -0.055 4.416 4.470 0.001 0.000 0.300 22 S C 0.747 175.345 174.600 -0.004 0.000 1.267 22 S CA -0.294 57.904 58.200 -0.004 0.000 1.065 22 S CB 0.241 63.439 63.200 -0.004 0.000 0.807 22 S HN 0.735 nan 8.310 nan 0.000 0.499 23 D N 2.459 122.861 120.400 0.002 0.000 2.271 23 D HA -0.114 4.527 4.640 0.001 0.000 0.207 23 D C 1.927 178.226 176.300 -0.001 0.000 0.983 23 D CA 1.530 55.532 54.000 0.003 0.000 0.878 23 D CB -0.440 40.367 40.800 0.012 0.000 0.920 23 D HN 0.637 nan 8.370 nan 0.000 0.479 24 S N 0.163 115.862 115.700 -0.001 0.000 2.335 24 S HA -0.213 4.258 4.470 0.001 0.000 0.216 24 S C 1.914 176.510 174.600 -0.007 0.000 1.032 24 S CA 1.430 59.628 58.200 -0.003 0.000 1.000 24 S CB -0.145 63.053 63.200 -0.002 0.000 0.928 24 S HN 0.035 nan 8.310 nan 0.000 0.434 25 E N 1.123 121.318 120.200 -0.009 0.000 2.085 25 E HA -0.113 4.238 4.350 0.001 0.000 0.194 25 E C 2.077 178.668 176.600 -0.015 0.000 0.994 25 E CA 1.488 57.880 56.400 -0.012 0.000 0.801 25 E CB -0.225 29.467 29.700 -0.014 0.000 0.743 25 E HN 0.554 nan 8.360 nan 0.000 0.453 26 K N 0.199 120.589 120.400 -0.015 0.000 1.987 26 K HA -0.203 4.118 4.320 0.001 0.000 0.216 26 K C 2.254 178.845 176.600 -0.016 0.000 1.051 26 K CA 1.937 58.213 56.287 -0.019 0.000 0.942 26 K CB -0.225 32.264 32.500 -0.019 0.000 0.722 26 K HN 0.043 nan 8.250 nan 0.000 0.444 27 K N 0.349 120.742 120.400 -0.011 0.000 2.063 27 K HA -0.166 4.155 4.320 0.001 0.000 0.208 27 K C 2.264 178.858 176.600 -0.011 0.000 1.048 27 K CA 1.306 57.587 56.287 -0.009 0.000 0.928 27 K CB -0.224 32.273 32.500 -0.005 0.000 0.713 27 K HN 0.191 nan 8.250 nan 0.000 0.442 28 A N 1.075 123.889 122.820 -0.011 0.000 1.865 28 A HA -0.204 4.116 4.320 0.001 0.000 0.217 28 A C 2.311 179.885 177.584 -0.016 0.000 1.191 28 A CA 2.328 54.358 52.037 -0.012 0.000 0.623 28 A CB -1.171 17.822 19.000 -0.012 0.000 0.826 28 A HN 0.282 nan 8.150 nan 0.000 0.444 29 T N -0.176 114.366 114.554 -0.020 0.000 2.652 29 T HA -0.140 4.211 4.350 0.001 0.000 0.267 29 T C 1.874 176.557 174.700 -0.028 0.000 1.039 29 T CA 1.666 63.750 62.100 -0.025 0.000 1.153 29 T CB -0.601 68.250 68.868 -0.028 0.000 0.863 29 T HN 0.152 nan 8.240 nan 0.000 0.428 30 V N 2.008 121.907 119.914 -0.025 0.000 2.453 30 V HA -0.189 3.931 4.120 0.001 0.000 0.252 30 V C 2.607 178.687 176.094 -0.022 0.000 1.068 30 V CA 1.666 63.951 62.300 -0.025 0.000 1.070 30 V CB -0.598 31.213 31.823 -0.020 0.000 0.664 30 V HN 0.477 nan 8.190 nan 0.000 0.461 31 E N -0.298 119.892 120.200 -0.017 0.000 2.076 31 E HA -0.129 4.221 4.350 0.001 0.000 0.190 31 E C 2.096 178.687 176.600 -0.016 0.000 0.979 31 E CA 0.762 57.154 56.400 -0.013 0.000 0.807 31 E CB -0.573 29.121 29.700 -0.009 0.000 0.761 31 E HN 0.490 nan 8.360 nan 0.000 0.454 32 L N 1.075 122.287 121.223 -0.020 0.000 2.017 32 L HA -0.120 4.220 4.340 0.001 0.000 0.208 32 L C 2.181 179.031 176.870 -0.033 0.000 1.073 32 L CA 1.493 56.319 54.840 -0.022 0.000 0.745 32 L CB -0.715 41.329 42.059 -0.025 0.000 0.894 32 L HN 0.046 nan 8.230 nan 0.000 0.432 33 L N -0.549 120.647 121.223 -0.044 0.000 2.005 33 L HA -0.203 4.138 4.340 0.001 0.000 0.207 33 L C 2.392 179.226 176.870 -0.060 0.000 1.072 33 L CA 1.394 56.194 54.840 -0.067 0.000 0.744 33 L CB -0.907 41.111 42.059 -0.069 0.000 0.895 33 L HN 0.351 nan 8.230 nan 0.000 0.433 34 N N 0.048 118.724 118.700 -0.038 0.000 2.258 34 N HA -0.198 4.543 4.740 0.001 0.000 0.187 34 N C 1.923 177.426 175.510 -0.011 0.000 1.012 34 N CA 1.117 54.152 53.050 -0.025 0.000 0.870 34 N CB -0.127 38.351 38.487 -0.015 0.000 0.977 34 N HN 0.308 nan 8.380 nan 0.000 0.434 35 R N 0.721 121.215 120.500 -0.008 0.000 2.075 35 R HA -0.078 4.263 4.340 0.001 0.000 0.230 35 R C 2.103 178.421 176.300 0.030 0.000 1.140 35 R CA 1.217 57.324 56.100 0.010 0.000 0.928 35 R CB -0.031 30.274 30.300 0.008 0.000 0.834 35 R HN 0.225 nan 8.270 nan 0.000 0.429 36 Q N 0.112 119.920 119.800 0.013 0.000 2.077 36 Q HA -0.158 4.182 4.340 0.001 0.000 0.206 36 Q C 2.275 178.304 176.000 0.048 0.000 0.989 36 Q CA 1.456 57.287 55.803 0.046 0.000 0.853 36 Q CB -0.638 28.030 28.738 -0.117 0.000 0.907 36 Q HN 0.224 nan 8.270 nan 0.000 0.418 37 V N 1.527 121.407 119.914 -0.056 0.000 2.252 37 V HA -0.288 3.833 4.120 0.001 0.000 0.249 37 V C 2.411 178.544 176.094 0.064 0.000 1.056 37 V CA 1.832 64.113 62.300 -0.032 0.000 1.022 37 V CB -0.644 31.153 31.823 -0.043 0.000 0.641 37 V HN 0.283 nan 8.190 nan 0.000 0.445 38 I N -0.589 120.013 120.570 0.053 0.000 2.163 38 I HA -0.347 3.824 4.170 0.001 0.000 0.243 38 I C 2.666 178.832 176.117 0.082 0.000 1.085 38 I CA 2.113 63.447 61.300 0.057 0.000 1.347 38 I CB -0.451 37.572 38.000 0.038 0.000 1.044 38 I HN 0.398 nan 8.210 nan 0.000 0.408 39 Q N 0.469 120.336 119.800 0.111 0.000 2.084 39 Q HA -0.219 4.122 4.340 0.001 0.000 0.202 39 Q C 2.243 178.302 176.000 0.097 0.000 0.978 39 Q CA 1.896 57.758 55.803 0.098 0.000 0.844 39 Q CB -0.029 28.781 28.738 0.121 0.000 0.898 39 Q HN 0.342 nan 8.270 nan 0.000 0.426 40 F N 0.417 120.332 119.950 -0.059 0.000 2.128 40 F HA -0.124 4.403 4.527 0.001 0.000 0.295 40 F C 2.091 177.859 175.800 -0.053 0.000 1.100 40 F CA 0.880 58.840 58.000 -0.067 0.000 1.260 40 F CB -0.338 38.639 39.000 -0.038 0.000 1.009 40 F HN 0.077 nan 8.300 nan 0.000 0.476 41 I N -0.066 120.604 120.570 0.168 0.000 2.194 41 I HA -0.343 3.827 4.170 0.001 0.000 0.246 41 I C 2.183 178.319 176.117 0.031 0.000 1.093 41 I CA 1.955 63.304 61.300 0.081 0.000 1.355 41 I CB -0.459 37.578 38.000 0.061 0.000 1.046 41 I HN 0.122 nan 8.210 nan 0.000 0.413 42 D N 0.789 121.202 120.400 0.022 0.000 2.117 42 D HA -0.176 4.464 4.640 0.001 0.000 0.198 42 D C 2.010 178.279 176.300 -0.052 0.000 0.982 42 D CA 0.881 54.879 54.000 -0.003 0.000 0.828 42 D CB -0.005 40.800 40.800 0.009 0.000 0.967 42 D HN 0.114 nan 8.370 nan 0.000 0.464 43 L N 0.483 121.639 121.223 -0.111 0.000 2.079 43 L HA -0.139 4.201 4.340 0.001 0.000 0.210 43 L C 2.309 179.077 176.870 -0.171 0.000 1.081 43 L CA 2.241 56.949 54.840 -0.220 0.000 0.752 43 L CB -0.986 40.798 42.059 -0.459 0.000 0.896 43 L HN 0.188 nan 8.230 nan 0.000 0.433 44 S N -1.160 114.475 115.700 -0.109 0.000 2.355 44 S HA -0.188 4.282 4.470 0.001 0.000 0.222 44 S C 2.091 176.622 174.600 -0.114 0.000 1.031 44 S CA 1.375 59.529 58.200 -0.077 0.000 0.993 44 S CB -1.044 62.144 63.200 -0.021 0.000 0.859 44 S HN 0.472 nan 8.310 nan 0.000 0.453 45 L N 0.844 122.016 121.223 -0.084 0.000 2.042 45 L HA -0.074 4.266 4.340 0.001 0.000 0.210 45 L C 2.678 179.462 176.870 -0.143 0.000 1.076 45 L CA 1.489 56.278 54.840 -0.084 0.000 0.749 45 L CB -0.606 41.444 42.059 -0.016 0.000 0.893 45 L HN 0.338 nan 8.230 nan 0.000 0.432 46 I N -0.733 119.749 120.570 -0.147 0.000 2.179 46 I HA -0.291 3.879 4.170 0.001 0.000 0.242 46 I C 2.487 178.388 176.117 -0.360 0.000 1.088 46 I CA 1.609 62.752 61.300 -0.261 0.000 1.357 46 I CB -0.534 37.352 38.000 -0.190 0.000 1.051 46 I HN 0.276 nan 8.210 nan 0.000 0.409 47 T N 0.533 114.957 114.554 -0.216 0.000 2.699 47 T HA -0.203 4.147 4.350 0.001 0.000 0.268 47 T C 1.998 176.487 174.700 -0.352 0.000 1.036 47 T CA 1.184 63.173 62.100 -0.185 0.000 1.147 47 T CB -0.147 68.696 68.868 -0.042 0.000 0.862 47 T HN 0.138 nan 8.240 nan 0.000 0.446 48 K N 0.745 120.860 120.400 -0.475 0.000 2.097 48 K HA -0.018 4.302 4.320 0.001 0.000 0.205 48 K C 2.464 178.595 176.600 -0.783 0.000 1.050 48 K CA 1.097 56.869 56.287 -0.858 0.000 0.938 48 K CB -0.375 31.459 32.500 -1.110 0.000 0.718 48 K HN 0.309 nan 8.250 nan 0.000 0.442 49 Q N 0.684 120.249 119.800 -0.392 0.000 2.030 49 Q HA -0.094 4.246 4.340 0.001 0.000 0.204 49 Q C 1.840 177.767 176.000 -0.122 0.000 0.986 49 Q CA 2.328 58.095 55.803 -0.060 0.000 0.843 49 Q CB -0.452 28.229 28.738 -0.095 0.000 0.904 49 Q HN 0.236 nan 8.270 nan 0.000 0.420 50 A N -0.429 122.150 122.820 -0.402 0.000 1.858 50 A HA -0.252 4.068 4.320 0.001 0.000 0.216 50 A C 2.043 179.403 177.584 -0.374 0.000 1.190 50 A CA 2.007 53.698 52.037 -0.577 0.000 0.617 50 A CB -1.338 17.374 19.000 -0.480 0.000 0.827 50 A HN 0.767 nan 8.150 nan 0.000 0.443 51 H N -1.775 117.087 119.070 -0.346 0.000 2.289 51 H HA -0.242 4.314 4.556 0.001 0.000 0.294 51 H C 1.846 177.238 175.328 0.107 0.000 1.095 51 H CA 2.574 58.479 56.048 -0.239 0.000 1.256 51 H CB -0.297 29.164 29.762 -0.502 0.000 1.359 51 H HN 0.610 nan 8.280 nan 0.000 0.487 52 W N 0.739 122.006 121.300 -0.056 0.000 2.381 52 W HA -0.017 4.643 4.660 0.000 0.000 0.301 52 W C 1.217 177.731 176.519 -0.009 0.000 1.205 52 W CA 0.911 58.233 57.345 -0.037 0.000 1.285 52 W CB -0.593 28.891 29.460 0.040 0.000 1.133 52 W HN 0.379 nan 8.180 nan 0.000 0.521 53 N N 0.321 119.150 118.700 0.215 0.000 2.276 53 N HA 0.058 4.798 4.740 0.001 0.000 0.212 53 N C 0.431 176.031 175.510 0.150 0.000 1.127 53 N CA 0.207 53.328 53.050 0.118 0.000 0.834 53 N CB -0.075 38.455 38.487 0.071 0.000 1.014 53 N HN 0.219 nan 8.380 nan 0.000 0.491 54 M N -0.406 119.303 119.600 0.182 0.000 2.359 54 M HA 0.522 5.002 4.480 0.001 0.000 0.322 54 M C -0.337 176.091 176.300 0.214 0.000 1.166 54 M CA -0.284 55.212 55.300 0.327 0.000 1.067 54 M CB 1.514 34.313 32.600 0.333 0.000 1.523 54 M HN -0.237 nan 8.290 nan 0.000 0.467 55 R N 0.084 120.695 120.500 0.186 0.000 2.663 55 R HA 0.807 5.147 4.340 0.001 0.000 0.267 55 R C -0.695 175.650 176.300 0.076 0.000 1.038 55 R CA -0.219 55.868 56.100 -0.021 0.000 0.886 55 R CB 2.353 32.634 30.300 -0.032 0.000 1.249 55 R HN 1.171 nan 8.270 nan 0.000 0.463 56 G N 0.428 109.245 108.800 0.029 0.000 2.318 56 G HA2 0.228 4.188 3.960 0.001 0.000 0.367 56 G HA3 0.228 4.188 3.960 0.001 0.000 0.367 56 G C -1.281 173.678 174.900 0.099 0.000 1.260 56 G CA -0.540 44.599 45.100 0.064 0.000 1.055 56 G HN 0.753 nan 8.290 nan 0.000 0.484 57 A N -0.297 122.569 122.820 0.076 0.000 2.511 57 A HA 0.530 4.850 4.320 0.001 0.000 0.242 57 A C 1.242 178.875 177.584 0.082 0.000 1.069 57 A CA 1.611 53.688 52.037 0.066 0.000 0.763 57 A CB -0.174 18.849 19.000 0.039 0.000 1.001 57 A HN 2.546 nan 8.150 nan 0.000 0.498 58 N N -0.039 118.699 118.700 0.064 0.000 2.725 58 N HA -0.257 4.483 4.740 0.001 0.000 0.249 58 N C 0.038 175.577 175.510 0.048 0.000 1.103 58 N CA 1.464 54.532 53.050 0.031 0.000 0.707 58 N CB -1.801 36.682 38.487 -0.008 0.000 1.043 58 N HN 0.805 nan 8.380 nan 0.000 0.553 59 F N 0.364 120.305 119.950 -0.016 0.000 2.031 59 F HA -0.102 4.425 4.527 0.001 0.000 0.295 59 F C 2.079 177.876 175.800 -0.004 0.000 1.133 59 F CA 1.758 59.750 58.000 -0.013 0.000 1.188 59 F CB -0.611 38.367 39.000 -0.035 0.000 0.974 59 F HN 0.188 nan 8.300 nan 0.000 0.473 60 I N 1.409 121.689 120.570 -0.484 0.000 2.118 60 I HA -0.286 3.884 4.170 0.001 0.000 0.241 60 I C 2.499 178.406 176.117 -0.350 0.000 1.070 60 I CA 1.847 62.811 61.300 -0.560 0.000 1.327 60 I CB -1.273 36.653 38.000 -0.122 0.000 1.034 60 I HN 0.320 nan 8.210 nan 0.000 0.405 61 A N -0.600 122.089 122.820 -0.218 0.000 1.883 61 A HA -0.181 4.139 4.320 0.001 0.000 0.217 61 A C 2.389 179.829 177.584 -0.241 0.000 1.186 61 A CA 2.367 54.286 52.037 -0.195 0.000 0.624 61 A CB -1.293 17.612 19.000 -0.157 0.000 0.822 61 A HN 0.349 nan 8.150 nan 0.000 0.444 62 V N -0.256 119.517 119.914 -0.234 0.000 2.358 62 V HA -0.252 3.868 4.120 0.001 0.000 0.246 62 V C 2.473 178.413 176.094 -0.257 0.000 1.047 62 V CA 2.016 64.180 62.300 -0.228 0.000 1.035 62 V CB -1.026 30.716 31.823 -0.135 0.000 0.658 62 V HN 0.809 nan 8.190 nan 0.000 0.452 63 H N 0.823 119.628 119.070 -0.442 0.000 2.289 63 H HA -0.212 4.345 4.556 0.001 0.000 0.296 63 H C 2.310 177.533 175.328 -0.176 0.000 1.091 63 H CA 2.417 58.213 56.048 -0.419 0.000 1.274 63 H CB 0.177 29.338 29.762 -1.001 0.000 1.364 63 H HN 0.561 nan 8.280 nan 0.000 0.490 64 E N 0.250 120.284 120.200 -0.277 0.000 2.072 64 E HA -0.158 4.192 4.350 0.001 0.000 0.190 64 E C 2.556 178.924 176.600 -0.386 0.000 0.982 64 E CA 0.733 56.964 56.400 -0.282 0.000 0.803 64 E CB -0.101 29.494 29.700 -0.175 0.000 0.755 64 E HN 0.465 nan 8.360 nan 0.000 0.453 65 M N 0.819 120.167 119.600 -0.421 0.000 2.082 65 M HA -0.237 4.243 4.480 0.001 0.000 0.258 65 M C 1.944 177.642 176.300 -1.004 0.000 1.069 65 M CA 1.441 56.367 55.300 -0.623 0.000 1.102 65 M CB -0.024 32.243 32.600 -0.555 0.000 1.336 65 M HN 0.113 nan 8.290 nan 0.000 0.404 66 L N 0.903 121.656 121.223 -0.782 0.000 2.042 66 L HA -0.271 4.070 4.340 0.001 0.000 0.210 66 L C 2.229 178.715 176.870 -0.641 0.000 1.076 66 L CA 1.956 56.369 54.840 -0.712 0.000 0.749 66 L CB -1.488 40.343 42.059 -0.379 0.000 0.893 66 L HN 0.393 nan 8.230 nan 0.000 0.432 67 D N -0.752 119.255 120.400 -0.656 0.000 2.149 67 D HA -0.156 4.484 4.640 0.001 0.000 0.198 67 D C 2.091 178.149 176.300 -0.402 0.000 0.990 67 D CA 1.331 54.965 54.000 -0.609 0.000 0.839 67 D CB -0.027 40.427 40.800 -0.577 0.000 0.948 67 D HN 0.391 nan 8.370 nan 0.000 0.460 68 G N -0.052 108.492 108.800 -0.428 0.000 2.421 68 G HA2 -0.262 3.699 3.960 0.001 0.000 0.216 68 G HA3 -0.262 3.699 3.960 0.001 0.000 0.216 68 G C 1.458 176.257 174.900 -0.169 0.000 1.171 68 G CA 0.413 45.344 45.100 -0.282 0.000 0.775 68 G HN 0.182 nan 8.290 nan 0.000 0.543 69 F N 0.916 120.602 119.950 -0.440 0.000 2.095 69 F HA 0.013 4.540 4.527 0.000 0.000 0.298 69 F C 2.652 178.353 175.800 -0.166 0.000 1.104 69 F CA 0.936 58.590 58.000 -0.577 0.000 1.232 69 F CB -1.079 37.560 39.000 -0.600 0.000 0.987 69 F HN 0.068 nan 8.300 nan 0.000 0.475 70 R N 0.006 120.511 120.500 0.008 0.000 2.096 70 R HA -0.189 4.152 4.340 0.001 0.000 0.240 70 R C 2.141 178.451 176.300 0.017 0.000 1.139 70 R CA 2.271 58.355 56.100 -0.027 0.000 0.952 70 R CB -0.646 29.544 30.300 -0.184 0.000 0.854 70 R HN 0.235 nan 8.270 nan 0.000 0.436 71 T N 0.355 114.900 114.554 -0.014 0.000 2.720 71 T HA -0.140 4.210 4.350 0.001 0.000 0.268 71 T C 1.725 176.472 174.700 0.078 0.000 1.037 71 T CA 1.441 63.547 62.100 0.010 0.000 1.144 71 T CB -0.231 68.625 68.868 -0.020 0.000 0.864 71 T HN 0.468 nan 8.240 nan 0.000 0.444 72 A N 0.985 123.910 122.820 0.174 0.000 1.898 72 A HA 0.037 4.357 4.320 0.001 0.000 0.216 72 A C 2.168 179.960 177.584 0.348 0.000 1.181 72 A CA 1.000 53.199 52.037 0.270 0.000 0.620 72 A CB -0.709 18.637 19.000 0.576 0.000 0.819 72 A HN 0.323 nan 8.150 nan 0.000 0.442 73 L N 0.112 121.573 121.223 0.397 0.000 1.989 73 L HA -0.180 4.160 4.340 0.001 0.000 0.211 73 L C 2.444 179.503 176.870 0.315 0.000 1.071 73 L CA 1.746 56.836 54.840 0.416 0.000 0.749 73 L CB -0.833 41.371 42.059 0.242 0.000 0.890 73 L HN 0.423 nan 8.230 nan 0.000 0.431 74 I N -1.574 119.095 120.570 0.166 0.000 2.248 74 I HA -0.427 3.743 4.170 0.001 0.000 0.248 74 I C 2.808 178.955 176.117 0.049 0.000 1.107 74 I CA 1.402 62.756 61.300 0.091 0.000 1.373 74 I CB -0.485 37.539 38.000 0.041 0.000 1.055 74 I HN 0.489 nan 8.210 nan 0.000 0.418 75 C N 0.852 120.160 119.300 0.013 0.000 2.442 75 C HA -0.200 4.260 4.460 0.001 0.000 0.279 75 C C 2.948 177.872 174.990 -0.110 0.000 1.237 75 C CA 1.110 60.079 59.018 -0.082 0.000 1.722 75 C CB -1.176 26.465 27.740 -0.165 0.000 2.056 75 C HN 0.471 nan 8.230 nan 0.000 0.469 76 H N 0.495 119.581 119.070 0.026 0.000 2.319 76 H HA -0.139 4.418 4.556 0.001 0.000 0.299 76 H C 2.334 177.544 175.328 -0.197 0.000 1.092 76 H CA 2.031 58.039 56.048 -0.067 0.000 1.302 76 H CB -1.014 28.744 29.762 -0.007 0.000 1.373 76 H HN 0.604 nan 8.280 nan 0.000 0.497 77 L N 0.597 121.804 121.223 -0.025 0.000 1.990 77 L HA -0.229 4.111 4.340 0.001 0.000 0.213 77 L C 2.621 179.435 176.870 -0.092 0.000 1.072 77 L CA 1.898 56.664 54.840 -0.123 0.000 0.755 77 L CB -0.537 41.558 42.059 0.060 0.000 0.889 77 L HN 0.220 nan 8.230 nan 0.000 0.432 78 A N -0.901 121.892 122.820 -0.044 0.000 1.972 78 A HA -0.186 4.134 4.320 0.001 0.000 0.219 78 A C 2.178 179.728 177.584 -0.057 0.000 1.169 78 A CA 2.170 54.181 52.037 -0.043 0.000 0.635 78 A CB -1.035 17.947 19.000 -0.029 0.000 0.810 78 A HN 0.595 nan 8.150 nan 0.000 0.446 79 T N 0.136 114.650 114.554 -0.067 0.000 2.746 79 T HA -0.129 4.222 4.350 0.001 0.000 0.267 79 T C 1.938 176.592 174.700 -0.077 0.000 1.039 79 T CA 1.748 63.809 62.100 -0.065 0.000 1.142 79 T CB -0.298 68.537 68.868 -0.056 0.000 0.866 79 T HN 0.482 nan 8.240 nan 0.000 0.444 80 M N 0.941 120.473 119.600 -0.113 0.000 2.099 80 M HA 0.024 4.504 4.480 0.001 0.000 0.262 80 M C 2.914 179.157 176.300 -0.094 0.000 1.067 80 M CA 1.417 56.640 55.300 -0.129 0.000 1.124 80 M CB -0.548 31.922 32.600 -0.216 0.000 1.353 80 M HN 0.286 nan 8.290 nan 0.000 0.410 81 A N 0.588 123.357 122.820 -0.085 0.000 1.908 81 A HA -0.210 4.110 4.320 0.001 0.000 0.218 81 A C 1.942 179.497 177.584 -0.048 0.000 1.181 81 A CA 1.978 53.981 52.037 -0.057 0.000 0.627 81 A CB -0.767 18.207 19.000 -0.044 0.000 0.818 81 A HN 0.547 nan 8.150 nan 0.000 0.445 82 E N -1.233 118.938 120.200 -0.048 0.000 2.106 82 E HA -0.200 4.150 4.350 0.001 0.000 0.192 82 E C 2.303 178.877 176.600 -0.043 0.000 0.984 82 E CA 1.105 57.480 56.400 -0.041 0.000 0.806 82 E CB -0.096 29.581 29.700 -0.040 0.000 0.750 82 E HN 0.457 nan 8.360 nan 0.000 0.458 83 R N 1.269 121.740 120.500 -0.050 0.000 2.081 83 R HA -0.093 4.248 4.340 0.001 0.000 0.235 83 R C 1.959 178.231 176.300 -0.046 0.000 1.131 83 R CA 1.734 57.805 56.100 -0.048 0.000 0.960 83 R CB -0.806 29.462 30.300 -0.054 0.000 0.856 83 R HN 0.141 nan 8.270 nan 0.000 0.436 84 A N -0.219 122.573 122.820 -0.047 0.000 1.865 84 A HA -0.130 4.190 4.320 0.001 0.000 0.217 84 A C 2.361 179.924 177.584 -0.036 0.000 1.191 84 A CA 1.997 54.009 52.037 -0.041 0.000 0.623 84 A CB -0.904 18.072 19.000 -0.040 0.000 0.826 84 A HN 0.187 nan 8.150 nan 0.000 0.444 85 V N -0.016 119.877 119.914 -0.035 0.000 2.490 85 V HA -0.302 3.819 4.120 0.001 0.000 0.250 85 V C 2.548 178.619 176.094 -0.039 0.000 1.061 85 V CA 2.191 64.472 62.300 -0.032 0.000 1.064 85 V CB -0.943 30.863 31.823 -0.028 0.000 0.670 85 V HN 0.654 nan 8.190 nan 0.000 0.461 86 Q N -0.452 119.323 119.800 -0.043 0.000 2.224 86 Q HA -0.032 4.309 4.340 0.001 0.000 0.203 86 Q C 1.886 177.851 176.000 -0.059 0.000 0.970 86 Q CA 1.061 56.833 55.803 -0.051 0.000 0.865 86 Q CB -0.097 28.613 28.738 -0.047 0.000 0.922 86 Q HN 0.539 nan 8.270 nan 0.000 0.445 87 L N -0.825 120.368 121.223 -0.051 0.000 2.612 87 L HA 0.173 4.513 4.340 0.001 0.000 0.230 87 L C 0.981 177.822 176.870 -0.048 0.000 1.140 87 L CA 0.360 55.170 54.840 -0.050 0.000 0.896 87 L CB 0.071 42.106 42.059 -0.041 0.000 1.065 87 L HN 0.424 nan 8.230 nan 0.000 0.447 88 G N -0.488 108.284 108.800 -0.048 0.000 2.175 88 G HA2 -0.218 3.742 3.960 0.001 0.000 0.244 88 G HA3 -0.218 3.742 3.960 0.001 0.000 0.244 88 G C 0.557 175.445 174.900 -0.020 0.000 0.982 88 G CA -0.170 44.908 45.100 -0.037 0.000 0.641 88 G HN 0.499 nan 8.290 nan 0.000 0.527 89 G N -1.219 107.567 108.800 -0.022 0.000 2.525 89 G HA2 0.628 4.588 3.960 0.001 0.000 0.287 89 G HA3 0.628 4.588 3.960 0.001 0.000 0.287 89 G C -0.409 174.483 174.900 -0.013 0.000 1.350 89 G CA 0.097 45.188 45.100 -0.016 0.000 1.039 89 G HN 0.987 nan 8.290 nan 0.000 0.513 90 V N 0.370 120.278 119.914 -0.011 0.000 2.444 90 V HA 0.592 4.712 4.120 0.001 0.000 0.294 90 V C 0.488 176.576 176.094 -0.011 0.000 1.022 90 V CA -0.812 61.483 62.300 -0.008 0.000 0.850 90 V CB 1.136 32.957 31.823 -0.003 0.000 0.992 90 V HN 1.040 nan 8.190 nan 0.000 0.426 91 A N 6.524 129.336 122.820 -0.013 0.000 2.454 91 A HA 0.676 4.996 4.320 0.001 0.000 0.260 91 A C -0.396 177.184 177.584 -0.007 0.000 1.106 91 A CA -0.073 51.955 52.037 -0.015 0.000 0.780 91 A CB -0.026 18.963 19.000 -0.018 0.000 1.044 91 A HN 0.813 nan 8.150 nan 0.000 0.498 92 L N 3.189 124.408 121.223 -0.006 0.000 2.276 92 L HA 0.590 4.930 4.340 0.001 0.000 0.286 92 L C 0.944 177.817 176.870 0.005 0.000 1.024 92 L CA -0.129 54.712 54.840 0.001 0.000 0.826 92 L CB 1.695 43.756 42.059 0.003 0.000 1.211 92 L HN 0.869 nan 8.230 nan 0.000 0.422 93 G N 0.753 109.559 108.800 0.009 0.000 4.658 93 G HA2 0.109 4.069 3.960 0.001 0.000 0.279 93 G HA3 0.109 4.069 3.960 0.001 0.000 0.279 93 G C 0.267 175.178 174.900 0.018 0.000 0.997 93 G CA -0.054 45.054 45.100 0.014 0.000 0.765 93 G HN 0.511 nan 8.290 nan 0.000 0.442 94 T N -2.452 112.113 114.554 0.018 0.000 2.882 94 T HA 0.358 4.708 4.350 0.001 0.000 0.287 94 T C 1.669 176.383 174.700 0.024 0.000 1.014 94 T CA 0.476 62.588 62.100 0.020 0.000 1.049 94 T CB 1.583 70.461 68.868 0.017 0.000 1.001 94 T HN -0.106 nan 8.240 nan 0.000 0.525 95 T N 1.864 116.434 114.554 0.027 0.000 2.635 95 T HA -0.215 4.135 4.350 0.001 0.000 0.267 95 T C 2.294 177.011 174.700 0.029 0.000 1.040 95 T CA 1.879 63.997 62.100 0.031 0.000 1.156 95 T CB -0.401 68.486 68.868 0.033 0.000 0.863 95 T HN 0.796 nan 8.240 nan 0.000 0.430 96 Q N 1.191 121.006 119.800 0.025 0.000 2.077 96 Q HA -0.091 4.249 4.340 0.001 0.000 0.206 96 Q C 2.522 178.536 176.000 0.022 0.000 0.989 96 Q CA 1.357 57.173 55.803 0.023 0.000 0.853 96 Q CB -1.509 27.240 28.738 0.020 0.000 0.907 96 Q HN 0.464 nan 8.270 nan 0.000 0.418 97 V N 1.774 121.700 119.914 0.020 0.000 2.343 97 V HA -0.237 3.883 4.120 0.001 0.000 0.247 97 V C 2.576 178.683 176.094 0.022 0.000 1.051 97 V CA 1.448 63.760 62.300 0.019 0.000 1.036 97 V CB -0.563 31.270 31.823 0.017 0.000 0.654 97 V HN 0.233 nan 8.190 nan 0.000 0.451 98 I N 0.791 121.376 120.570 0.026 0.000 2.113 98 I HA -0.239 3.931 4.170 0.001 0.000 0.238 98 I C 2.484 178.619 176.117 0.031 0.000 1.070 98 I CA 1.809 63.126 61.300 0.030 0.000 1.332 98 I CB -1.765 36.255 38.000 0.033 0.000 1.044 98 I HN 0.462 nan 8.210 nan 0.000 0.402 99 N N 1.077 119.796 118.700 0.032 0.000 2.247 99 N HA -0.216 4.524 4.740 0.001 0.000 0.189 99 N C 1.882 177.410 175.510 0.030 0.000 1.009 99 N CA 2.180 55.250 53.050 0.034 0.000 0.872 99 N CB 0.234 38.741 38.487 0.034 0.000 0.980 99 N HN 0.540 nan 8.380 nan 0.000 0.436 100 S N -0.136 115.579 115.700 0.026 0.000 2.384 100 S HA 0.099 4.569 4.470 0.001 0.000 0.217 100 S C 1.535 176.148 174.600 0.022 0.000 1.041 100 S CA 0.200 58.414 58.200 0.023 0.000 0.948 100 S CB -0.139 63.073 63.200 0.020 0.000 0.872 100 S HN 0.221 nan 8.310 nan 0.000 0.512 101 K N 1.843 122.255 120.400 0.022 0.000 2.458 101 K HA 0.153 4.473 4.320 0.001 0.000 0.194 101 K C 0.337 176.951 176.600 0.024 0.000 1.024 101 K CA 0.158 56.457 56.287 0.021 0.000 1.108 101 K CB 0.056 32.568 32.500 0.019 0.000 0.846 101 K HN 0.412 nan 8.250 nan 0.000 0.518 102 T N 2.865 117.434 114.554 0.026 0.000 2.769 102 T HA 0.111 4.461 4.350 0.001 0.000 0.293 102 T C -1.607 173.108 174.700 0.025 0.000 0.931 102 T CA -1.681 60.435 62.100 0.028 0.000 1.139 102 T CB 0.748 69.635 68.868 0.031 0.000 0.881 102 T HN 0.054 nan 8.240 nan 0.000 0.532 103 P HA 0.203 nan 4.420 nan 0.000 0.255 103 P C -0.329 176.983 177.300 0.019 0.000 1.301 103 P CA 0.025 63.136 63.100 0.019 0.000 0.817 103 P CB 0.083 31.792 31.700 0.015 0.000 1.259 104 L N 0.102 121.340 121.223 0.024 0.000 2.296 104 L HA 0.399 4.740 4.340 0.001 0.000 0.286 104 L C 0.828 177.730 176.870 0.053 0.000 1.023 104 L CA -1.128 53.734 54.840 0.036 0.000 0.812 104 L CB 1.732 43.810 42.059 0.031 0.000 1.223 104 L HN -0.176 nan 8.230 nan 0.000 0.421 105 K N 1.584 122.018 120.400 0.057 0.000 2.440 105 K HA 0.038 4.358 4.320 0.001 0.000 0.270 105 K C 0.364 177.013 176.600 0.083 0.000 0.980 105 K CA -0.040 56.281 56.287 0.056 0.000 0.953 105 K CB 0.770 33.295 32.500 0.042 0.000 0.925 105 K HN 0.575 nan 8.250 nan 0.000 0.497 106 S N 2.020 117.764 115.700 0.074 0.000 2.560 106 S HA -0.037 4.433 4.470 0.001 0.000 0.284 106 S C -0.870 173.808 174.600 0.131 0.000 1.327 106 S CA -0.367 57.895 58.200 0.103 0.000 1.055 106 S CB 0.129 63.375 63.200 0.077 0.000 0.868 106 S HN 0.446 nan 8.310 nan 0.000 0.506 107 Y N 4.890 125.228 120.300 0.062 0.000 2.319 107 Y HA 0.376 4.927 4.550 0.001 0.000 0.328 107 Y C -1.979 173.971 175.900 0.084 0.000 1.133 107 Y CA -1.959 56.189 58.100 0.080 0.000 1.265 107 Y CB 0.630 39.147 38.460 0.095 0.000 1.218 107 Y HN 0.552 nan 8.280 nan 0.000 0.508 108 P HA -0.020 nan 4.420 nan 0.000 0.261 108 P C -0.492 176.823 177.300 0.025 0.000 1.203 108 P CA 0.412 63.402 63.100 -0.183 0.000 0.767 108 P CB 0.446 31.940 31.700 -0.343 0.000 0.785 109 L N 2.763 124.037 121.223 0.086 0.000 2.629 109 L HA 0.093 4.433 4.340 0.001 0.000 0.230 109 L C 1.035 177.974 176.870 0.114 0.000 1.151 109 L CA 0.984 55.907 54.840 0.138 0.000 0.924 109 L CB -0.696 41.440 42.059 0.128 0.000 1.137 109 L HN 0.330 nan 8.230 nan 0.000 0.457 110 D N -1.098 119.351 120.400 0.083 0.000 2.469 110 D HA 0.062 4.702 4.640 0.001 0.000 0.240 110 D C 0.975 177.391 176.300 0.192 0.000 1.087 110 D CA -0.230 53.854 54.000 0.140 0.000 0.876 110 D CB -0.167 40.685 40.800 0.087 0.000 1.160 110 D HN 0.244 nan 8.370 nan 0.000 0.497 111 I N -1.306 119.273 120.570 0.015 0.000 2.836 111 I HA 0.272 4.442 4.170 0.001 0.000 0.285 111 I C 0.181 176.227 176.117 -0.118 0.000 1.174 111 I CA 0.052 61.313 61.300 -0.065 0.000 1.405 111 I CB 0.786 38.612 38.000 -0.290 0.000 1.385 111 I HN -0.163 nan 8.210 nan 0.000 0.594 112 H N 1.557 120.537 119.070 -0.150 0.000 2.312 112 H HA 0.166 4.722 4.556 0.001 0.000 0.215 112 H C 0.483 175.832 175.328 0.036 0.000 0.870 112 H CA 0.003 56.052 56.048 0.003 0.000 0.982 112 H CB -0.202 29.580 29.762 0.033 0.000 1.330 112 H HN 0.690 nan 8.280 nan 0.000 0.399 113 N N 1.989 120.761 118.700 0.119 0.000 2.151 113 N HA -0.117 4.623 4.740 0.001 0.000 0.265 113 N C 1.331 176.924 175.510 0.139 0.000 1.254 113 N CA 0.343 53.451 53.050 0.096 0.000 0.823 113 N CB 0.906 39.419 38.487 0.043 0.000 1.061 113 N HN 0.045 nan 8.380 nan 0.000 0.472 114 V N 3.469 123.492 119.914 0.182 0.000 2.407 114 V HA -0.208 3.912 4.120 0.001 0.000 0.248 114 V C 2.349 178.546 176.094 0.173 0.000 1.055 114 V CA 1.547 63.983 62.300 0.227 0.000 1.049 114 V CB -0.413 31.526 31.823 0.194 0.000 0.662 114 V HN 0.670 nan 8.190 nan 0.000 0.455 115 Q N -0.702 119.162 119.800 0.107 0.000 2.297 115 Q HA -0.153 4.187 4.340 0.001 0.000 0.204 115 Q C 1.924 177.966 176.000 0.070 0.000 0.962 115 Q CA 1.058 56.908 55.803 0.078 0.000 0.879 115 Q CB -0.279 28.489 28.738 0.050 0.000 0.947 115 Q HN 0.643 nan 8.270 nan 0.000 0.462 116 D N -0.218 120.208 120.400 0.044 0.000 2.084 116 D HA -0.133 4.507 4.640 0.001 0.000 0.196 116 D C 1.843 178.163 176.300 0.034 0.000 0.985 116 D CA 0.964 54.954 54.000 -0.017 0.000 0.826 116 D CB -0.108 40.621 40.800 -0.120 0.000 0.978 116 D HN 0.307 nan 8.370 nan 0.000 0.456 117 H N 0.199 119.337 119.070 0.113 0.000 2.319 117 H HA -0.089 4.468 4.556 0.001 0.000 0.299 117 H C 2.280 177.709 175.328 0.168 0.000 1.092 117 H CA 0.660 56.825 56.048 0.194 0.000 1.302 117 H CB -0.444 29.439 29.762 0.202 0.000 1.373 117 H HN 0.079 nan 8.280 nan 0.000 0.497 118 L N 1.229 122.595 121.223 0.238 0.000 2.021 118 L HA -0.218 4.122 4.340 0.001 0.000 0.215 118 L C 2.456 179.402 176.870 0.126 0.000 1.074 118 L CA 1.716 56.637 54.840 0.136 0.000 0.760 118 L CB -0.540 41.570 42.059 0.085 0.000 0.889 118 L HN 0.159 nan 8.230 nan 0.000 0.433 119 K N -1.055 119.413 120.400 0.113 0.000 2.026 119 K HA -0.166 4.155 4.320 0.001 0.000 0.208 119 K C 2.043 178.712 176.600 0.115 0.000 1.048 119 K CA 1.209 57.550 56.287 0.090 0.000 0.929 119 K CB -0.145 32.389 32.500 0.057 0.000 0.713 119 K HN 0.253 nan 8.250 nan 0.000 0.439 120 E N 1.018 121.305 120.200 0.144 0.000 2.051 120 E HA -0.169 4.182 4.350 0.001 0.000 0.192 120 E C 2.167 178.958 176.600 0.317 0.000 0.991 120 E CA 1.101 57.605 56.400 0.174 0.000 0.799 120 E CB -0.271 29.477 29.700 0.079 0.000 0.748 120 E HN 0.287 nan 8.360 nan 0.000 0.449 121 L N 0.589 122.032 121.223 0.366 0.000 2.017 121 L HA -0.180 4.160 4.340 0.001 0.000 0.208 121 L C 2.630 179.652 176.870 0.254 0.000 1.073 121 L CA 1.187 56.219 54.840 0.319 0.000 0.745 121 L CB -0.670 41.481 42.059 0.152 0.000 0.894 121 L HN 0.066 nan 8.230 nan 0.000 0.432 122 A N 0.156 123.063 122.820 0.145 0.000 1.903 122 A HA -0.301 4.019 4.320 0.001 0.000 0.219 122 A C 1.924 179.603 177.584 0.158 0.000 1.191 122 A CA 2.392 54.500 52.037 0.118 0.000 0.638 122 A CB -0.686 18.367 19.000 0.089 0.000 0.823 122 A HN 0.406 nan 8.150 nan 0.000 0.451 123 D N -0.564 119.925 120.400 0.147 0.000 2.078 123 D HA -0.143 4.497 4.640 0.001 0.000 0.193 123 D C 2.284 178.662 176.300 0.130 0.000 0.990 123 D CA 1.413 55.486 54.000 0.120 0.000 0.827 123 D CB -0.404 40.455 40.800 0.098 0.000 0.975 123 D HN 0.423 nan 8.370 nan 0.000 0.451 124 R N 0.041 120.643 120.500 0.170 0.000 2.091 124 R HA -0.165 4.176 4.340 0.001 0.000 0.238 124 R C 2.414 178.750 176.300 0.060 0.000 1.136 124 R CA 0.853 57.024 56.100 0.119 0.000 0.959 124 R CB -1.129 29.263 30.300 0.153 0.000 0.856 124 R HN 0.354 nan 8.270 nan 0.000 0.437 125 Y N 1.466 121.763 120.300 -0.005 0.000 2.181 125 Y HA -0.159 4.391 4.550 0.000 0.000 0.288 125 Y C 2.748 178.614 175.900 -0.058 0.000 1.146 125 Y CA 1.340 59.408 58.100 -0.053 0.000 1.164 125 Y CB -0.646 37.797 38.460 -0.029 0.000 0.982 125 Y HN 0.148 nan 8.280 nan 0.000 0.515 126 A N -0.182 122.718 122.820 0.134 0.000 1.908 126 A HA -0.199 4.122 4.320 0.001 0.000 0.218 126 A C 2.143 179.736 177.584 0.015 0.000 1.181 126 A CA 1.913 53.989 52.037 0.065 0.000 0.627 126 A CB -1.019 18.023 19.000 0.071 0.000 0.818 126 A HN 0.357 nan 8.150 nan 0.000 0.445 127 I N -0.293 120.283 120.570 0.010 0.000 2.127 127 I HA -0.222 3.949 4.170 0.001 0.000 0.241 127 I C 2.488 178.577 176.117 -0.046 0.000 1.075 127 I CA 1.396 62.690 61.300 -0.011 0.000 1.334 127 I CB -0.558 37.439 38.000 -0.005 0.000 1.040 127 I HN 0.151 nan 8.210 nan 0.000 0.405 128 V N 0.572 120.423 119.914 -0.106 0.000 2.295 128 V HA -0.281 3.839 4.120 0.001 0.000 0.246 128 V C 2.637 178.640 176.094 -0.151 0.000 1.049 128 V CA 1.793 63.987 62.300 -0.176 0.000 1.024 128 V CB -1.449 30.137 31.823 -0.395 0.000 0.648 128 V HN 0.504 nan 8.190 nan 0.000 0.447 129 A N 0.790 123.525 122.820 -0.141 0.000 1.865 129 A HA -0.249 4.072 4.320 0.001 0.000 0.217 129 A C 2.091 179.638 177.584 -0.061 0.000 1.191 129 A CA 2.214 54.187 52.037 -0.107 0.000 0.623 129 A CB -0.736 18.226 19.000 -0.063 0.000 0.826 129 A HN 0.596 nan 8.150 nan 0.000 0.444 130 N N 0.146 118.823 118.700 -0.038 0.000 2.120 130 N HA -0.145 4.595 4.740 0.001 0.000 0.188 130 N C 1.498 176.996 175.510 -0.020 0.000 1.024 130 N CA 1.521 54.557 53.050 -0.024 0.000 0.852 130 N CB -0.494 37.986 38.487 -0.012 0.000 1.003 130 N HN 0.595 nan 8.380 nan 0.000 0.424 131 D N 0.912 121.301 120.400 -0.017 0.000 2.084 131 D HA -0.094 4.546 4.640 0.001 0.000 0.194 131 D C 1.913 178.216 176.300 0.005 0.000 0.990 131 D CA 0.566 54.563 54.000 -0.004 0.000 0.826 131 D CB -0.350 40.452 40.800 0.002 0.000 0.971 131 D HN -0.012 nan 8.370 nan 0.000 0.453 132 V N 0.642 120.567 119.914 0.019 0.000 2.594 132 V HA -0.174 3.946 4.120 0.001 0.000 0.253 132 V C 2.606 178.698 176.094 -0.003 0.000 1.069 132 V CA 2.172 64.496 62.300 0.040 0.000 1.082 132 V CB -0.467 31.430 31.823 0.123 0.000 0.680 132 V HN 0.171 nan 8.190 nan 0.000 0.469 133 R N -0.292 120.195 120.500 -0.022 0.000 2.115 133 R HA -0.144 4.197 4.340 0.001 0.000 0.230 133 R C 2.346 178.629 176.300 -0.027 0.000 1.111 133 R CA 1.767 57.847 56.100 -0.035 0.000 0.976 133 R CB -0.168 30.107 30.300 -0.042 0.000 0.870 133 R HN 0.499 nan 8.270 nan 0.000 0.445 134 K N -0.261 120.128 120.400 -0.019 0.000 2.062 134 K HA 0.008 4.328 4.320 0.001 0.000 0.205 134 K C 2.085 178.675 176.600 -0.016 0.000 1.051 134 K CA 1.070 57.347 56.287 -0.016 0.000 0.941 134 K CB -0.113 32.380 32.500 -0.011 0.000 0.719 134 K HN 0.185 nan 8.250 nan 0.000 0.440 135 A N 1.797 124.609 122.820 -0.012 0.000 1.997 135 A HA -0.207 4.113 4.320 0.001 0.000 0.221 135 A C 2.064 179.634 177.584 -0.022 0.000 1.172 135 A CA 1.436 53.465 52.037 -0.015 0.000 0.645 135 A CB -0.852 18.141 19.000 -0.011 0.000 0.813 135 A HN 0.229 nan 8.150 nan 0.000 0.454 136 I N -0.537 120.017 120.570 -0.026 0.000 2.194 136 I HA -0.274 3.897 4.170 0.001 0.000 0.246 136 I C 2.646 178.747 176.117 -0.027 0.000 1.093 136 I CA 1.333 62.615 61.300 -0.031 0.000 1.355 136 I CB -0.700 37.279 38.000 -0.035 0.000 1.046 136 I HN 0.415 nan 8.210 nan 0.000 0.413 137 G N 1.085 109.871 108.800 -0.023 0.000 2.394 137 G HA2 -0.215 3.745 3.960 0.001 0.000 0.215 137 G HA3 -0.215 3.745 3.960 0.001 0.000 0.215 137 G C 1.389 176.278 174.900 -0.018 0.000 1.165 137 G CA 0.652 45.739 45.100 -0.020 0.000 0.784 137 G HN 0.634 nan 8.290 nan 0.000 0.535 138 E N 0.518 120.708 120.200 -0.017 0.000 2.511 138 E HA 0.359 4.710 4.350 0.001 0.000 0.196 138 E C 0.936 177.525 176.600 -0.017 0.000 1.066 138 E CA 0.154 56.545 56.400 -0.015 0.000 0.871 138 E CB 0.038 29.730 29.700 -0.013 0.000 0.863 138 E HN 0.263 nan 8.360 nan 0.000 0.520 139 A N 1.453 124.260 122.820 -0.021 0.000 2.279 139 A HA 0.252 4.572 4.320 0.001 0.000 0.306 139 A C 0.370 177.941 177.584 -0.022 0.000 1.300 139 A CA -0.684 51.339 52.037 -0.024 0.000 0.925 139 A CB 0.787 19.769 19.000 -0.029 0.000 1.152 139 A HN -0.013 nan 8.150 nan 0.000 0.544 140 K N 1.089 121.477 120.400 -0.020 0.000 2.186 140 K HA -0.005 4.315 4.320 0.001 0.000 0.202 140 K C 0.341 176.929 176.600 -0.020 0.000 1.052 140 K CA 0.822 57.099 56.287 -0.018 0.000 0.965 140 K CB 0.018 32.508 32.500 -0.016 0.000 0.746 140 K HN 0.779 nan 8.250 nan 0.000 0.457 141 D N 1.242 121.628 120.400 -0.022 0.000 2.346 141 D HA -0.033 4.608 4.640 0.001 0.000 0.260 141 D C 0.282 176.566 176.300 -0.025 0.000 1.252 141 D CA 0.151 54.136 54.000 -0.024 0.000 0.895 141 D CB 0.494 41.278 40.800 -0.027 0.000 1.097 141 D HN 0.016 nan 8.370 nan 0.000 0.489 142 D N 3.398 123.785 120.400 -0.023 0.000 2.160 142 D HA -0.218 4.422 4.640 0.001 0.000 0.189 142 D C 1.059 177.344 176.300 -0.025 0.000 1.003 142 D CA 1.268 55.255 54.000 -0.023 0.000 0.846 142 D CB 0.077 40.865 40.800 -0.020 0.000 0.949 142 D HN 0.565 nan 8.370 nan 0.000 0.446 143 D N 0.031 120.416 120.400 -0.026 0.000 2.116 143 D HA -0.116 4.524 4.640 0.001 0.000 0.193 143 D C 2.081 178.362 176.300 -0.032 0.000 0.998 143 D CA 1.365 55.348 54.000 -0.028 0.000 0.836 143 D CB -0.681 40.102 40.800 -0.029 0.000 0.951 143 D HN 0.188 nan 8.370 nan 0.000 0.449 144 T N 0.409 114.942 114.554 -0.035 0.000 2.833 144 T HA -0.064 4.286 4.350 0.001 0.000 0.269 144 T C 1.938 176.613 174.700 -0.042 0.000 1.054 144 T CA 1.236 63.311 62.100 -0.042 0.000 1.135 144 T CB -0.189 68.654 68.868 -0.042 0.000 0.869 144 T HN 0.210 nan 8.240 nan 0.000 0.466 145 A N 1.612 124.411 122.820 -0.036 0.000 1.873 145 A HA -0.115 4.205 4.320 0.001 0.000 0.215 145 A C 2.075 179.638 177.584 -0.037 0.000 1.186 145 A CA 1.952 53.967 52.037 -0.035 0.000 0.616 145 A CB -0.850 18.132 19.000 -0.030 0.000 0.823 145 A HN 0.510 nan 8.150 nan 0.000 0.442 146 D N -0.160 120.221 120.400 -0.032 0.000 2.123 146 D HA -0.151 4.489 4.640 0.001 0.000 0.196 146 D C 1.727 178.011 176.300 -0.027 0.000 0.992 146 D CA 1.535 55.518 54.000 -0.028 0.000 0.833 146 D CB -0.209 40.578 40.800 -0.022 0.000 0.954 146 D HN 0.480 nan 8.370 nan 0.000 0.455 147 I N 0.010 120.562 120.570 -0.031 0.000 2.208 147 I HA -0.256 3.914 4.170 0.001 0.000 0.245 147 I C 2.195 178.283 176.117 -0.048 0.000 1.097 147 I CA 0.781 62.063 61.300 -0.029 0.000 1.363 147 I CB -0.215 37.758 38.000 -0.046 0.000 1.051 147 I HN 0.176 nan 8.210 nan 0.000 0.413 148 L N -0.258 120.926 121.223 -0.065 0.000 2.156 148 L HA -0.143 4.198 4.340 0.001 0.000 0.208 148 L C 2.560 179.383 176.870 -0.079 0.000 1.095 148 L CA 1.173 55.964 54.840 -0.082 0.000 0.770 148 L CB -0.872 41.147 42.059 -0.067 0.000 0.914 148 L HN 0.227 nan 8.230 nan 0.000 0.439 149 T N 0.114 114.631 114.554 -0.062 0.000 2.708 149 T HA -0.159 4.192 4.350 0.001 0.000 0.266 149 T C 2.081 176.733 174.700 -0.080 0.000 1.037 149 T CA 1.352 63.413 62.100 -0.064 0.000 1.146 149 T CB -0.231 68.609 68.868 -0.047 0.000 0.865 149 T HN 0.432 nan 8.240 nan 0.000 0.435 150 A N 1.419 124.206 122.820 -0.054 0.000 1.902 150 A HA 0.148 4.468 4.320 0.001 0.000 0.217 150 A C 2.612 180.102 177.584 -0.157 0.000 1.181 150 A CA 1.845 53.868 52.037 -0.023 0.000 0.623 150 A CB -1.028 18.017 19.000 0.075 0.000 0.818 150 A HN 0.513 nan 8.150 nan 0.000 0.443 151 A N -1.006 121.635 122.820 -0.298 0.000 1.929 151 A HA -0.027 4.293 4.320 0.001 0.000 0.216 151 A C 2.467 179.807 177.584 -0.407 0.000 1.176 151 A CA 1.976 53.580 52.037 -0.721 0.000 0.628 151 A CB -0.869 17.892 19.000 -0.398 0.000 0.816 151 A HN 0.572 nan 8.150 nan 0.000 0.444 152 S N -0.616 114.955 115.700 -0.215 0.000 2.356 152 S HA -0.213 4.257 4.470 0.001 0.000 0.223 152 S C 2.183 176.647 174.600 -0.225 0.000 1.032 152 S CA 1.653 59.751 58.200 -0.171 0.000 1.005 152 S CB -0.358 62.777 63.200 -0.107 0.000 0.867 152 S HN 0.551 nan 8.310 nan 0.000 0.449 153 R N 0.805 121.183 120.500 -0.204 0.000 2.113 153 R HA -0.130 4.210 4.340 0.001 0.000 0.244 153 R C 1.827 177.950 176.300 -0.295 0.000 1.142 153 R CA 2.291 58.276 56.100 -0.192 0.000 0.953 153 R CB -0.455 29.768 30.300 -0.129 0.000 0.860 153 R HN 0.401 nan 8.270 nan 0.000 0.438 154 D N -0.556 119.589 120.400 -0.425 0.000 2.123 154 D HA -0.104 4.536 4.640 0.001 0.000 0.200 154 D C 1.755 177.331 176.300 -1.206 0.000 0.976 154 D CA 0.667 54.194 54.000 -0.790 0.000 0.831 154 D CB -0.062 40.319 40.800 -0.698 0.000 0.974 154 D HN 0.117 nan 8.370 nan 0.000 0.469 155 L N 1.126 121.892 121.223 -0.761 0.000 2.042 155 L HA -0.172 4.169 4.340 0.001 0.000 0.210 155 L C 1.651 178.340 176.870 -0.302 0.000 1.076 155 L CA 1.661 56.190 54.840 -0.519 0.000 0.749 155 L CB -0.885 40.972 42.059 -0.337 0.000 0.893 155 L HN 0.008 nan 8.230 nan 0.000 0.432 156 D N -0.484 119.763 120.400 -0.255 0.000 2.117 156 D HA -0.194 4.447 4.640 0.001 0.000 0.197 156 D C 2.183 178.446 176.300 -0.062 0.000 0.987 156 D CA 1.009 54.934 54.000 -0.124 0.000 0.829 156 D CB 0.045 40.772 40.800 -0.122 0.000 0.961 156 D HN 0.231 nan 8.370 nan 0.000 0.460 157 K N -0.012 120.294 120.400 -0.155 0.000 2.026 157 K HA -0.117 4.203 4.320 0.001 0.000 0.208 157 K C 2.196 178.782 176.600 -0.023 0.000 1.048 157 K CA 0.947 57.217 56.287 -0.028 0.000 0.929 157 K CB -0.269 32.142 32.500 -0.149 0.000 0.713 157 K HN 0.176 nan 8.250 nan 0.000 0.439 158 F N 0.686 120.397 119.950 -0.399 0.000 2.075 158 F HA -0.256 4.271 4.527 0.000 0.000 0.297 158 F C 2.393 177.968 175.800 -0.374 0.000 1.113 158 F CA 0.042 57.587 58.000 -0.759 0.000 1.218 158 F CB -0.348 38.044 39.000 -1.013 0.000 0.984 158 F HN 0.117 nan 8.300 nan 0.000 0.472 159 L N 0.585 121.840 121.223 0.053 0.000 1.990 159 L HA -0.268 4.073 4.340 0.001 0.000 0.213 159 L C 2.192 179.167 176.870 0.175 0.000 1.072 159 L CA 1.939 56.834 54.840 0.091 0.000 0.755 159 L CB -1.298 40.832 42.059 0.117 0.000 0.889 159 L HN 0.370 nan 8.230 nan 0.000 0.432 160 W N -0.246 121.076 121.300 0.036 0.000 2.318 160 W HA -0.298 4.362 4.660 0.000 0.000 0.313 160 W C 2.276 178.959 176.519 0.274 0.000 1.221 160 W CA 1.869 59.283 57.345 0.115 0.000 1.266 160 W CB -0.895 28.617 29.460 0.087 0.000 1.150 160 W HN 0.203 nan 8.180 nan 0.000 0.496 161 F N 0.491 120.332 119.950 -0.182 0.000 2.134 161 F HA -0.170 4.358 4.527 0.000 0.000 0.299 161 F C 2.415 178.130 175.800 -0.141 0.000 1.097 161 F CA 1.397 59.207 58.000 -0.317 0.000 1.264 161 F CB -1.387 37.601 39.000 -0.020 0.000 1.001 161 F HN -0.103 nan 8.300 nan 0.000 0.479 162 I N -0.296 120.363 120.570 0.148 0.000 2.142 162 I HA -0.292 3.878 4.170 0.001 0.000 0.240 162 I C 2.322 178.457 176.117 0.029 0.000 1.078 162 I CA 1.464 62.792 61.300 0.048 0.000 1.343 162 I CB -0.585 37.377 38.000 -0.063 0.000 1.046 162 I HN 0.141 nan 8.210 nan 0.000 0.405 163 E N 0.716 120.952 120.200 0.061 0.000 2.038 163 E HA -0.200 4.150 4.350 0.001 0.000 0.195 163 E C 2.251 178.878 176.600 0.046 0.000 1.000 163 E CA 1.716 58.161 56.400 0.076 0.000 0.803 163 E CB -0.122 29.660 29.700 0.137 0.000 0.750 163 E HN 0.348 nan 8.360 nan 0.000 0.448 164 S N 0.960 116.663 115.700 0.006 0.000 2.465 164 S HA -0.089 4.381 4.470 0.001 0.000 0.241 164 S C 1.363 175.915 174.600 -0.080 0.000 1.000 164 S CA 0.575 58.744 58.200 -0.051 0.000 0.964 164 S CB -0.134 62.931 63.200 -0.225 0.000 0.763 164 S HN 0.249 nan 8.310 nan 0.000 0.512 165 N N 0.608 119.262 118.700 -0.076 0.000 2.373 165 N HA 0.195 4.936 4.740 0.001 0.000 0.181 165 N C 0.081 175.576 175.510 -0.024 0.000 1.082 165 N CA 0.193 53.200 53.050 -0.073 0.000 0.885 165 N CB 0.253 38.687 38.487 -0.088 0.000 0.977 165 N HN 0.395 nan 8.380 nan 0.000 0.462 166 I N 2.936 123.506 120.570 0.001 0.000 2.452 166 I HA -0.008 4.162 4.170 0.001 0.000 0.287 166 I C 0.969 177.096 176.117 0.017 0.000 1.079 166 I CA -0.235 61.077 61.300 0.020 0.000 1.387 166 I CB 0.524 38.545 38.000 0.035 0.000 1.404 166 I HN 0.090 nan 8.210 nan 0.000 0.522 167 E N 0.000 120.210 120.200 0.016 0.000 2.725 167 E HA 0.000 4.350 4.350 0.001 0.000 0.291 167 E CA 0.000 56.409 56.400 0.015 0.000 0.976 167 E CB 0.000 29.706 29.700 0.011 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440