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 2ol5_1_A DATA FIRST_RESID 11 DATA SEQUENCE DPDVAYQVIE ENSFATLVSX HQRELFATHL PLLLDREKTC LYGHFARSNP DATA SEQUENCE QWNDIQHQTV LAIFHGPHCY ISPSWYETNQ AVPTWNYVAV HVYGNVELIN DATA SEQUENCE DQGEVXQSLH DXVEKYEAPG SRYQLXXXXX XXLSGXNKGI QAFKIIIKRI DATA SEQUENCE EGKAKLSQNH PAHRQERIIK QLEQXPFENE KRIASLXKK 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.266 176.300 -0.056 0.000 2.045 11 D CA 0.000 53.971 54.000 -0.047 0.000 0.868 11 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 12 P HA 0.435 nan 4.420 nan 0.000 0.295 12 P C -0.692 176.540 177.300 -0.114 0.000 1.074 12 P CA 0.811 63.867 63.100 -0.074 0.000 0.668 12 P CB 0.362 32.037 31.700 -0.042 0.000 1.696 13 D N -0.967 119.388 120.400 -0.074 0.000 2.340 13 D HA 0.028 4.693 4.640 0.043 0.000 0.220 13 D C 1.229 177.503 176.300 -0.043 0.000 1.039 13 D CA 0.182 54.144 54.000 -0.064 0.000 0.866 13 D CB -0.036 40.781 40.800 0.029 0.000 0.913 13 D HN -0.070 nan 8.370 nan 0.000 0.523 14 V N 0.182 120.063 119.914 -0.056 0.000 3.041 14 V HA -0.007 4.139 4.120 0.043 0.000 0.260 14 V C 2.427 178.492 176.094 -0.049 0.000 1.105 14 V CA 1.201 63.484 62.300 -0.028 0.000 1.125 14 V CB -0.373 31.437 31.823 -0.022 0.000 0.730 14 V HN 0.352 nan 8.190 nan 0.000 0.479 15 A N -0.659 122.080 122.820 -0.136 0.000 1.898 15 A HA -0.200 4.146 4.320 0.043 0.000 0.216 15 A C 2.051 179.558 177.584 -0.128 0.000 1.181 15 A CA 1.602 53.541 52.037 -0.163 0.000 0.620 15 A CB -0.692 18.154 19.000 -0.256 0.000 0.819 15 A HN 0.578 nan 8.150 nan 0.000 0.442 16 Y N -0.498 119.767 120.300 -0.057 0.000 2.165 16 Y HA -0.288 4.288 4.550 0.042 0.000 0.286 16 Y C 2.859 178.713 175.900 -0.077 0.000 1.155 16 Y CA 1.427 59.479 58.100 -0.080 0.000 1.164 16 Y CB -0.179 38.250 38.460 -0.052 0.000 0.978 16 Y HN 0.404 nan 8.280 nan 0.000 0.513 17 Q N 0.341 120.211 119.800 0.116 0.000 2.030 17 Q HA -0.207 4.159 4.340 0.043 0.000 0.204 17 Q C 2.292 178.322 176.000 0.050 0.000 0.986 17 Q CA 2.301 58.145 55.803 0.068 0.000 0.843 17 Q CB -0.283 28.489 28.738 0.055 0.000 0.904 17 Q HN 0.378 nan 8.270 nan 0.000 0.420 18 V N 1.111 121.047 119.914 0.037 0.000 2.332 18 V HA -0.296 3.850 4.120 0.043 0.000 0.248 18 V C 2.339 178.451 176.094 0.030 0.000 1.055 18 V CA 1.728 64.063 62.300 0.058 0.000 1.038 18 V CB -0.555 31.306 31.823 0.064 0.000 0.651 18 V HN 0.364 nan 8.190 nan 0.000 0.450 19 I N -0.020 120.474 120.570 -0.126 0.000 2.163 19 I HA -0.260 3.936 4.170 0.043 0.000 0.243 19 I C 2.563 178.595 176.117 -0.140 0.000 1.085 19 I CA 1.817 62.849 61.300 -0.446 0.000 1.347 19 I CB -0.472 37.109 38.000 -0.698 0.000 1.044 19 I HN 0.385 nan 8.210 nan 0.000 0.408 20 E N 0.555 120.731 120.200 -0.039 0.000 2.150 20 E HA -0.206 4.170 4.350 0.043 0.000 0.193 20 E C 1.859 178.515 176.600 0.094 0.000 0.985 20 E CA 1.026 57.441 56.400 0.026 0.000 0.814 20 E CB -0.078 29.628 29.700 0.011 0.000 0.752 20 E HN 0.579 nan 8.360 nan 0.000 0.466 21 E N 0.342 120.607 120.200 0.107 0.000 2.385 21 E HA 0.002 4.378 4.350 0.043 0.000 0.194 21 E C -0.045 176.674 176.600 0.198 0.000 1.013 21 E CA 0.269 56.752 56.400 0.138 0.000 0.866 21 E CB 0.173 29.940 29.700 0.111 0.000 0.832 21 E HN 0.159 nan 8.360 nan 0.000 0.500 22 N N -0.155 118.698 118.700 0.255 0.000 2.723 22 N HA 0.016 4.782 4.740 0.043 0.000 0.290 22 N C 0.154 175.961 175.510 0.494 0.000 1.882 22 N CA -0.088 53.170 53.050 0.347 0.000 0.851 22 N CB 1.364 40.062 38.487 0.351 0.000 1.234 22 N HN -0.055 nan 8.380 nan 0.000 0.491 23 S N -0.535 115.437 115.700 0.453 0.000 2.489 23 S HA -0.013 4.483 4.470 0.043 0.000 0.228 23 S C 0.555 175.446 174.600 0.485 0.000 0.995 23 S CA -0.023 58.493 58.200 0.527 0.000 0.934 23 S CB -0.284 63.187 63.200 0.452 0.000 0.771 23 S HN 0.402 nan 8.310 nan 0.000 0.522 24 F N 3.710 123.807 119.950 0.246 0.000 2.600 24 F HA 0.586 5.134 4.527 0.035 0.000 0.345 24 F C 0.666 176.532 175.800 0.111 0.000 1.271 24 F CA -1.357 56.729 58.000 0.143 0.000 1.138 24 F CB -0.784 38.272 39.000 0.093 0.000 1.449 24 F HN 0.276 nan 8.300 nan 0.000 0.645 25 A N 3.287 125.926 122.820 -0.302 0.000 2.257 25 A HA 0.633 4.979 4.320 0.043 0.000 0.289 25 A C 0.069 177.398 177.584 -0.425 0.000 1.095 25 A CA -0.482 51.244 52.037 -0.519 0.000 0.836 25 A CB 0.317 18.657 19.000 -1.099 0.000 1.111 25 A HN 0.511 nan 8.150 nan 0.000 0.497 26 T N 1.212 115.575 114.554 -0.319 0.000 2.767 26 T HA 0.456 4.832 4.350 0.043 0.000 0.284 26 T C -0.731 173.769 174.700 -0.334 0.000 0.973 26 T CA -0.093 61.799 62.100 -0.347 0.000 0.996 26 T CB 0.769 69.524 68.868 -0.189 0.000 0.927 26 T HN 0.497 nan 8.240 nan 0.000 0.456 27 L N 5.852 126.915 121.223 -0.268 0.000 2.295 27 L HA 0.599 4.965 4.340 0.043 0.000 0.281 27 L C -0.925 175.899 176.870 -0.076 0.000 1.018 27 L CA -0.490 54.265 54.840 -0.142 0.000 0.841 27 L CB 0.625 42.660 42.059 -0.040 0.000 1.218 27 L HN 0.415 nan 8.230 nan 0.000 0.424 28 V N 4.562 124.418 119.914 -0.097 0.000 2.483 28 V HA 0.862 5.008 4.120 0.043 0.000 0.295 28 V C 0.176 176.263 176.094 -0.011 0.000 1.035 28 V CA 0.063 62.332 62.300 -0.051 0.000 0.896 28 V CB 1.448 33.213 31.823 -0.096 0.000 0.986 28 V HN 0.960 nan 8.190 nan 0.000 0.447 32 Q N 4.430 123.914 119.800 -0.528 0.000 2.416 32 Q HA -0.306 4.060 4.340 0.043 0.000 0.319 32 Q C 0.094 175.992 176.000 -0.171 0.000 1.318 32 Q CA 1.065 56.647 55.803 -0.367 0.000 0.915 32 Q CB -0.864 27.599 28.738 -0.458 0.000 1.184 32 Q HN 0.854 nan 8.270 nan 0.000 0.444 33 R N -1.930 118.505 120.500 -0.108 0.000 3.936 33 R HA -0.198 4.168 4.340 0.043 0.000 0.366 33 R C -0.158 176.128 176.300 -0.023 0.000 1.158 33 R CA 1.536 57.605 56.100 -0.053 0.000 0.969 33 R CB -0.980 29.288 30.300 -0.054 0.000 1.504 33 R HN 0.614 nan 8.270 nan 0.000 0.538 34 E N 0.383 120.583 120.200 -0.000 0.000 2.317 34 E HA 0.402 4.778 4.350 0.043 0.000 0.270 34 E C -0.592 176.065 176.600 0.096 0.000 0.885 34 E CA -0.798 55.626 56.400 0.040 0.000 0.760 34 E CB 1.384 31.112 29.700 0.045 0.000 1.227 34 E HN 0.091 nan 8.360 nan 0.000 0.434 35 L N 3.491 124.757 121.223 0.070 0.000 2.453 35 L HA 0.264 4.630 4.340 0.043 0.000 0.272 35 L C -0.359 176.588 176.870 0.129 0.000 1.182 35 L CA 0.388 55.275 54.840 0.079 0.000 0.858 35 L CB 0.154 42.225 42.059 0.020 0.000 1.120 35 L HN 0.443 nan 8.230 nan 0.000 0.474 36 F N 2.360 122.291 119.950 -0.032 0.000 2.581 36 F HA 0.716 5.273 4.527 0.049 0.000 0.311 36 F C -0.638 175.111 175.800 -0.086 0.000 1.113 36 F CA -0.488 57.483 58.000 -0.048 0.000 0.935 36 F CB 1.607 40.588 39.000 -0.033 0.000 1.232 36 F HN 0.455 nan 8.300 nan 0.000 0.445 37 A N 3.258 125.983 122.820 -0.157 0.000 2.414 37 A HA 0.806 5.152 4.320 0.043 0.000 0.306 37 A C -1.189 176.312 177.584 -0.139 0.000 1.054 37 A CA -0.565 51.403 52.037 -0.114 0.000 0.724 37 A CB 1.744 20.608 19.000 -0.226 0.000 1.267 37 A HN 0.636 nan 8.150 nan 0.000 0.418 38 T N 2.047 116.555 114.554 -0.076 0.000 2.887 38 T HA 0.539 4.915 4.350 0.043 0.000 0.288 38 T C -0.926 173.585 174.700 -0.314 0.000 1.021 38 T CA -0.359 61.713 62.100 -0.045 0.000 1.000 38 T CB 0.766 69.801 68.868 0.279 0.000 1.034 38 T HN 0.607 nan 8.240 nan 0.000 0.467 39 H N 3.350 122.363 119.070 -0.096 0.000 2.488 39 H HA 0.710 5.265 4.556 -0.001 0.000 0.322 39 H C -0.138 174.907 175.328 -0.471 0.000 1.078 39 H CA -0.529 55.297 56.048 -0.369 0.000 1.260 39 H CB 1.372 31.004 29.762 -0.217 0.000 1.425 39 H HN 0.561 nan 8.280 nan 0.000 0.471 40 L N 1.006 121.756 121.223 -0.787 0.000 2.789 40 L HA 0.443 4.809 4.340 0.043 0.000 0.254 40 L C -3.410 173.287 176.870 -0.287 0.000 0.952 40 L CA -2.057 52.578 54.840 -0.342 0.000 0.942 40 L CB 2.568 44.537 42.059 -0.150 0.000 1.502 40 L HN 0.228 nan 8.230 nan 0.000 0.425 41 P HA 0.455 nan 4.420 nan 0.000 0.276 41 P C -1.224 176.138 177.300 0.104 0.000 1.230 41 P CA 0.044 63.258 63.100 0.189 0.000 0.776 41 P CB 1.045 32.959 31.700 0.357 0.000 0.888 42 L N 3.589 124.931 121.223 0.198 0.000 2.376 42 L HA 0.472 4.838 4.340 0.043 0.000 0.275 42 L C -0.255 176.775 176.870 0.267 0.000 0.987 42 L CA -0.648 54.310 54.840 0.197 0.000 0.828 42 L CB 1.430 43.645 42.059 0.260 0.000 1.249 42 L HN 0.154 nan 8.230 nan 0.000 0.409 43 L N 3.953 125.276 121.223 0.167 0.000 2.325 43 L HA 0.536 4.902 4.340 0.043 0.000 0.278 43 L C -0.256 176.688 176.870 0.124 0.000 1.023 43 L CA -0.801 54.110 54.840 0.118 0.000 0.811 43 L CB 2.153 44.234 42.059 0.037 0.000 1.249 43 L HN 0.461 nan 8.230 nan 0.000 0.431 44 L N 2.607 123.860 121.223 0.050 0.000 2.367 44 L HA 0.113 4.479 4.340 0.043 0.000 0.275 44 L C 0.201 177.087 176.870 0.027 0.000 1.129 44 L CA -0.526 54.332 54.840 0.030 0.000 0.839 44 L CB 0.916 42.935 42.059 -0.067 0.000 1.133 44 L HN 0.662 nan 8.230 nan 0.000 0.453 45 D N 3.201 123.659 120.400 0.097 0.000 2.360 45 D HA -0.026 4.639 4.640 0.043 0.000 0.242 45 D C 0.926 177.201 176.300 -0.042 0.000 1.184 45 D CA -0.332 53.691 54.000 0.037 0.000 0.930 45 D CB 0.715 41.634 40.800 0.198 0.000 1.161 45 D HN 0.355 nan 8.370 nan 0.000 0.447 46 R N -0.458 120.005 120.500 -0.063 0.000 2.105 46 R HA -0.134 4.232 4.340 0.043 0.000 0.239 46 R C 1.606 177.854 176.300 -0.087 0.000 1.135 46 R CA 1.210 57.264 56.100 -0.077 0.000 0.967 46 R CB 0.045 30.305 30.300 -0.066 0.000 0.861 46 R HN 0.557 nan 8.270 nan 0.000 0.442 47 E N 0.345 120.509 120.200 -0.060 0.000 2.482 47 E HA -0.090 4.286 4.350 0.043 0.000 0.196 47 E C -0.008 176.533 176.600 -0.099 0.000 1.047 47 E CA 0.346 56.710 56.400 -0.060 0.000 0.869 47 E CB 0.288 29.978 29.700 -0.018 0.000 0.836 47 E HN 0.227 nan 8.360 nan 0.000 0.520 48 K N -0.662 119.658 120.400 -0.134 0.000 3.130 48 K HA -0.191 4.155 4.320 0.043 0.000 0.282 48 K C 1.010 177.579 176.600 -0.052 0.000 1.145 48 K CA 1.068 57.225 56.287 -0.216 0.000 0.831 48 K CB -2.180 29.922 32.500 -0.663 0.000 1.226 48 K HN 0.263 nan 8.250 nan 0.000 0.478 49 T N -3.001 111.560 114.554 0.011 0.000 3.037 49 T HA 0.183 4.559 4.350 0.043 0.000 0.251 49 T C 1.061 175.798 174.700 0.062 0.000 1.079 49 T CA 0.493 62.625 62.100 0.054 0.000 1.067 49 T CB -0.274 68.622 68.868 0.047 0.000 0.948 49 T HN 0.473 nan 8.240 nan 0.000 0.496 50 C N -0.184 119.155 119.300 0.066 0.000 3.332 50 C HA 0.815 5.301 4.460 0.043 0.000 0.329 50 C C -1.430 173.599 174.990 0.066 0.000 1.434 50 C CA -1.755 57.285 59.018 0.037 0.000 1.314 50 C CB 0.753 28.461 27.740 -0.054 0.000 1.664 50 C HN 0.366 nan 8.230 nan 0.000 0.457 51 L N 1.207 122.425 121.223 -0.009 0.000 2.333 51 L HA 0.564 4.930 4.340 0.043 0.000 0.280 51 L C -1.239 175.551 176.870 -0.132 0.000 1.004 51 L CA -0.314 54.561 54.840 0.059 0.000 0.820 51 L CB 1.249 43.392 42.059 0.140 0.000 1.247 51 L HN 0.682 nan 8.230 nan 0.000 0.416 52 Y N 1.136 121.374 120.300 -0.103 0.000 2.387 52 Y HA 0.792 5.368 4.550 0.042 0.000 0.336 52 Y C 0.719 176.370 175.900 -0.415 0.000 1.067 52 Y CA -0.383 57.559 58.100 -0.263 0.000 1.114 52 Y CB 2.239 40.602 38.460 -0.162 0.000 1.208 52 Y HN 0.605 nan 8.280 nan 0.000 0.458 53 G N 0.716 109.045 108.800 -0.785 0.000 2.682 53 G HA2 0.560 4.545 3.960 0.043 0.000 0.303 53 G HA3 0.560 4.545 3.960 0.043 0.000 0.303 53 G C -1.945 172.522 174.900 -0.722 0.000 1.341 53 G CA -0.855 43.812 45.100 -0.722 0.000 0.784 53 G HN 0.804 nan 8.290 nan 0.000 0.497 54 H N -1.453 117.387 119.070 -0.385 0.000 3.038 54 H HA 0.565 5.150 4.556 0.048 0.000 0.362 54 H C -1.862 173.488 175.328 0.037 0.000 1.167 54 H CA -0.848 55.135 56.048 -0.109 0.000 1.197 54 H CB 1.055 30.795 29.762 -0.037 0.000 1.840 54 H HN 0.336 nan 8.280 nan 0.000 0.540 55 F N 1.186 121.368 119.950 0.386 0.000 2.411 55 F HA 0.626 5.176 4.527 0.037 0.000 0.324 55 F C 1.053 176.996 175.800 0.238 0.000 1.086 55 F CA -0.649 57.511 58.000 0.266 0.000 1.028 55 F CB 1.189 40.359 39.000 0.283 0.000 1.284 55 F HN 0.746 nan 8.300 nan 0.000 0.501 56 A N 1.234 124.319 122.820 0.442 0.000 2.354 56 A HA 0.327 4.673 4.320 0.043 0.000 0.269 56 A C 1.268 179.063 177.584 0.351 0.000 1.109 56 A CA -0.609 51.620 52.037 0.319 0.000 0.800 56 A CB 0.539 19.691 19.000 0.252 0.000 1.045 56 A HN 0.824 nan 8.150 nan 0.000 0.489 57 R N 1.465 122.125 120.500 0.266 0.000 2.105 57 R HA -0.138 4.228 4.340 0.043 0.000 0.239 57 R C 2.326 178.920 176.300 0.490 0.000 1.135 57 R CA 1.810 58.135 56.100 0.375 0.000 0.967 57 R CB -0.934 29.484 30.300 0.196 0.000 0.861 57 R HN 0.943 nan 8.270 nan 0.000 0.442 58 S N 1.071 116.934 115.700 0.272 0.000 2.500 58 S HA -0.111 4.385 4.470 0.043 0.000 0.239 58 S C 0.859 175.528 174.600 0.116 0.000 0.989 58 S CA 0.290 58.593 58.200 0.172 0.000 0.951 58 S CB -0.367 62.910 63.200 0.128 0.000 0.759 58 S HN 0.161 nan 8.310 nan 0.000 0.523 59 N N 3.066 121.864 118.700 0.163 0.000 2.406 59 N HA 0.268 5.034 4.740 0.043 0.000 0.251 59 N C -1.858 173.496 175.510 -0.260 0.000 1.069 59 N CA -2.409 50.662 53.050 0.034 0.000 0.947 59 N CB 1.453 40.025 38.487 0.143 0.000 1.111 59 N HN 0.088 nan 8.380 nan 0.000 0.497 60 P HA -0.080 nan 4.420 nan 0.000 0.245 60 P C 0.888 177.404 177.300 -1.307 0.000 1.212 60 P CA 0.564 63.158 63.100 -0.844 0.000 0.774 60 P CB 0.361 31.730 31.700 -0.552 0.000 0.999 61 Q N 0.290 119.247 119.800 -1.404 0.000 2.181 61 Q HA -0.137 4.229 4.340 0.043 0.000 0.205 61 Q C 1.892 177.297 176.000 -0.991 0.000 0.980 61 Q CA 1.455 56.370 55.803 -1.480 0.000 0.862 61 Q CB -0.447 27.501 28.738 -1.317 0.000 0.905 61 Q HN 0.426 nan 8.270 nan 0.000 0.429 62 W N 0.372 121.111 121.300 -0.935 0.000 2.425 62 W HA -0.085 4.599 4.660 0.040 0.000 0.277 62 W C 0.826 177.174 176.519 -0.285 0.000 1.231 62 W CA 0.486 57.490 57.345 -0.568 0.000 1.248 62 W CB -0.884 28.357 29.460 -0.365 0.000 1.117 62 W HN 0.119 nan 8.180 nan 0.000 0.568 63 N N 2.094 120.254 118.700 -0.900 0.000 2.132 63 N HA -0.195 4.571 4.740 0.043 0.000 0.191 63 N C 0.510 175.892 175.510 -0.212 0.000 1.015 63 N CA 2.479 55.131 53.050 -0.663 0.000 0.864 63 N CB -0.677 37.455 38.487 -0.592 0.000 1.006 63 N HN 0.476 nan 8.380 nan 0.000 0.430 64 D N -1.502 118.800 120.400 -0.163 0.000 2.837 64 D HA 0.108 4.774 4.640 0.043 0.000 0.340 64 D C 0.687 176.954 176.300 -0.055 0.000 1.451 64 D CA -0.287 53.673 54.000 -0.067 0.000 0.798 64 D CB -0.814 39.935 40.800 -0.085 0.000 1.169 64 D HN 0.204 nan 8.370 nan 0.000 0.449 65 I N -0.214 120.311 120.570 -0.075 0.000 3.226 65 I HA 0.024 4.220 4.170 0.043 0.000 0.277 65 I C 0.533 176.618 176.117 -0.053 0.000 1.243 65 I CA 0.357 61.608 61.300 -0.082 0.000 1.459 65 I CB 0.292 38.214 38.000 -0.131 0.000 1.093 65 I HN -0.005 nan 8.210 nan 0.000 0.453 66 Q N 0.315 120.078 119.800 -0.061 0.000 2.317 66 Q HA 0.116 4.482 4.340 0.043 0.000 0.229 66 Q C -0.037 175.868 176.000 -0.159 0.000 0.984 66 Q CA -0.300 55.376 55.803 -0.212 0.000 0.911 66 Q CB 0.459 28.966 28.738 -0.385 0.000 1.217 66 Q HN 0.345 nan 8.270 nan 0.000 0.501 67 H N -1.568 117.517 119.070 0.026 0.000 3.080 67 H HA -0.178 4.405 4.556 0.044 0.000 0.254 67 H C -0.705 174.634 175.328 0.018 0.000 1.179 67 H CA 1.343 57.403 56.048 0.020 0.000 1.144 67 H CB -1.721 28.049 29.762 0.013 0.000 1.261 67 H HN 0.710 nan 8.280 nan 0.000 0.333 68 Q N -1.242 118.602 119.800 0.073 0.000 2.418 68 Q HA 0.600 4.966 4.340 0.043 0.000 0.282 68 Q C -0.928 175.108 176.000 0.061 0.000 1.044 68 Q CA -0.976 54.865 55.803 0.064 0.000 0.813 68 Q CB 1.652 30.419 28.738 0.049 0.000 1.428 68 Q HN 0.033 nan 8.270 nan 0.000 0.402 69 T N 2.020 116.621 114.554 0.078 0.000 2.738 69 T HA 0.358 4.734 4.350 0.043 0.000 0.294 69 T C 0.455 175.235 174.700 0.134 0.000 0.914 69 T CA -0.443 61.727 62.100 0.116 0.000 1.052 69 T CB 0.029 68.974 68.868 0.129 0.000 0.897 69 T HN 0.481 nan 8.240 nan 0.000 0.522 70 V N 2.563 122.537 119.914 0.100 0.000 3.403 70 V HA 0.792 4.938 4.120 0.043 0.000 0.305 70 V C -0.308 175.788 176.094 0.003 0.000 1.060 70 V CA -1.114 61.215 62.300 0.049 0.000 1.053 70 V CB 1.173 33.006 31.823 0.016 0.000 1.198 70 V HN 0.573 nan 8.190 nan 0.000 0.447 71 L N 1.831 122.987 121.223 -0.111 0.000 2.404 71 L HA 0.886 5.252 4.340 0.043 0.000 0.272 71 L C -0.161 176.547 176.870 -0.271 0.000 0.980 71 L CA -0.453 54.189 54.840 -0.331 0.000 0.836 71 L CB 0.816 42.632 42.059 -0.406 0.000 1.238 71 L HN 1.167 nan 8.230 nan 0.000 0.408 72 A N 6.424 129.106 122.820 -0.230 0.000 2.288 72 A HA 0.797 5.143 4.320 0.043 0.000 0.320 72 A C -0.683 176.744 177.584 -0.261 0.000 1.217 72 A CA -0.418 51.486 52.037 -0.222 0.000 0.840 72 A CB 0.377 19.334 19.000 -0.072 0.000 1.179 72 A HN 0.696 nan 8.150 nan 0.000 0.504 73 I N 2.197 122.506 120.570 -0.436 0.000 2.354 73 I HA 0.371 4.567 4.170 0.043 0.000 0.292 73 I C -1.172 174.553 176.117 -0.654 0.000 0.989 73 I CA -0.238 60.834 61.300 -0.379 0.000 1.188 73 I CB 1.328 39.067 38.000 -0.435 0.000 1.342 73 I HN 0.534 nan 8.210 nan 0.000 0.457 74 F N 4.008 123.848 119.950 -0.183 0.000 2.411 74 F HA 0.369 4.931 4.527 0.058 0.000 0.352 74 F C 0.123 175.843 175.800 -0.133 0.000 1.123 74 F CA -0.610 57.333 58.000 -0.095 0.000 1.044 74 F CB 0.804 39.825 39.000 0.034 0.000 1.135 74 F HN 0.400 nan 8.300 nan 0.000 0.461 75 H N 1.655 120.890 119.070 0.276 0.000 2.652 75 H HA 0.447 4.948 4.556 -0.092 0.000 0.298 75 H C 0.701 176.202 175.328 0.289 0.000 1.076 75 H CA -0.362 55.847 56.048 0.269 0.000 1.360 75 H CB 0.698 30.599 29.762 0.231 0.000 1.421 75 H HN 0.800 nan 8.280 nan 0.000 0.464 76 G N 3.453 112.476 108.800 0.372 0.000 2.486 76 G HA2 0.185 4.171 3.960 0.043 0.000 0.272 76 G HA3 0.185 4.171 3.960 0.043 0.000 0.272 76 G C -2.091 173.016 174.900 0.345 0.000 1.426 76 G CA -1.155 44.131 45.100 0.310 0.000 1.058 76 G HN 0.443 nan 8.290 nan 0.000 0.531 77 P HA 0.217 nan 4.420 nan 0.000 0.277 77 P C -0.880 176.624 177.300 0.340 0.000 1.240 77 P CA 0.138 63.362 63.100 0.207 0.000 0.798 77 P CB 1.111 32.895 31.700 0.140 0.000 0.979 78 H N -0.481 118.763 119.070 0.289 0.000 2.960 78 H HA 0.728 5.348 4.556 0.107 0.000 0.338 78 H C -0.589 174.940 175.328 0.335 0.000 1.261 78 H CA -0.882 55.391 56.048 0.376 0.000 1.136 78 H CB 1.528 31.562 29.762 0.453 0.000 1.875 78 H HN 0.877 nan 8.280 nan 0.000 0.550 79 C N -1.019 118.560 119.300 0.463 0.000 3.045 79 C HA 0.377 4.863 4.460 0.043 0.000 0.338 79 C C -0.980 173.784 174.990 -0.377 0.000 1.267 79 C CA -1.212 57.887 59.018 0.136 0.000 1.177 79 C CB -0.127 27.642 27.740 0.049 0.000 1.380 79 C HN 0.979 nan 8.230 nan 0.000 0.469 80 Y N 2.150 121.743 120.300 -1.179 0.000 2.497 80 Y HA 0.631 5.203 4.550 0.037 0.000 0.334 80 Y C 0.029 175.549 175.900 -0.634 0.000 1.199 80 Y CA -0.303 56.934 58.100 -1.439 0.000 1.425 80 Y CB 0.405 38.139 38.460 -1.210 0.000 1.291 80 Y HN 0.636 nan 8.280 nan 0.000 0.562 81 I N 5.786 125.575 120.570 -1.301 0.000 2.389 81 I HA 0.144 4.340 4.170 0.043 0.000 0.288 81 I C -0.208 174.851 176.117 -1.764 0.000 0.999 81 I CA -0.521 60.154 61.300 -1.041 0.000 1.129 81 I CB 0.991 38.758 38.000 -0.388 0.000 1.288 81 I HN 0.594 nan 8.210 nan 0.000 0.444 82 S N 8.412 122.774 115.700 -2.230 0.000 2.475 82 S HA 0.451 4.947 4.470 0.043 0.000 0.281 82 S C -1.575 172.169 174.600 -1.428 0.000 1.198 82 S CA -1.318 55.856 58.200 -1.710 0.000 1.063 82 S CB 1.165 63.419 63.200 -1.576 0.000 0.972 82 S HN 0.383 nan 8.310 nan 0.000 0.486 83 P HA -0.040 nan 4.420 nan 0.000 0.231 83 P C 1.111 177.995 177.300 -0.694 0.000 1.158 83 P CA 0.631 63.153 63.100 -0.964 0.000 0.763 83 P CB -0.260 31.169 31.700 -0.453 0.000 0.805 84 S N -2.722 112.638 115.700 -0.567 0.000 2.561 84 S HA -0.053 4.443 4.470 0.043 0.000 0.225 84 S C 1.298 175.859 174.600 -0.064 0.000 0.977 84 S CA -0.109 57.938 58.200 -0.255 0.000 0.926 84 S CB -0.985 62.129 63.200 -0.144 0.000 0.769 84 S HN 0.098 nan 8.310 nan 0.000 0.533 85 W N 1.054 122.174 121.300 -0.300 0.000 3.003 85 W HA 0.371 5.055 4.660 0.040 0.000 0.257 85 W C -0.103 176.415 176.519 -0.003 0.000 1.308 85 W CA -1.227 56.023 57.345 -0.157 0.000 1.529 85 W CB -1.081 28.304 29.460 -0.125 0.000 1.115 85 W HN 0.263 nan 8.180 nan 0.000 0.659 86 Y N 0.767 121.130 120.300 0.104 0.000 2.334 86 Y HA 0.199 4.774 4.550 0.041 0.000 0.325 86 Y C 1.598 177.508 175.900 0.017 0.000 1.308 86 Y CA -1.957 56.164 58.100 0.034 0.000 1.389 86 Y CB -0.258 38.185 38.460 -0.027 0.000 1.328 86 Y HN -0.236 nan 8.280 nan 0.000 0.532 87 E N -0.037 120.261 120.200 0.163 0.000 2.472 87 E HA -0.006 4.370 4.350 0.043 0.000 0.200 87 E C -0.219 176.418 176.600 0.062 0.000 1.046 87 E CA 0.757 57.197 56.400 0.067 0.000 0.871 87 E CB -0.149 29.549 29.700 -0.004 0.000 0.806 87 E HN 0.672 nan 8.360 nan 0.000 0.533 88 T N -3.067 111.546 114.554 0.097 0.000 2.903 88 T HA 0.291 4.667 4.350 0.043 0.000 0.299 88 T C 0.512 175.246 174.700 0.056 0.000 1.093 88 T CA -0.995 61.146 62.100 0.068 0.000 1.002 88 T CB 1.412 70.320 68.868 0.066 0.000 1.127 88 T HN -0.277 nan 8.240 nan 0.000 0.488 89 N N 0.626 119.345 118.700 0.033 0.000 2.272 89 N HA -0.081 4.685 4.740 0.043 0.000 0.185 89 N C 0.613 176.140 175.510 0.029 0.000 1.014 89 N CA 0.935 53.995 53.050 0.017 0.000 0.870 89 N CB -0.208 38.288 38.487 0.014 0.000 0.975 89 N HN 0.620 nan 8.380 nan 0.000 0.433 90 Q N 0.636 120.467 119.800 0.051 0.000 2.844 90 Q HA 0.503 4.869 4.340 0.043 0.000 0.235 90 Q C -0.614 175.449 176.000 0.104 0.000 1.336 90 Q CA -0.079 55.761 55.803 0.062 0.000 1.026 90 Q CB 0.310 29.081 28.738 0.054 0.000 1.513 90 Q HN 0.166 nan 8.270 nan 0.000 0.577 91 A N 0.676 123.558 122.820 0.103 0.000 2.604 91 A HA 0.667 5.013 4.320 0.043 0.000 0.295 91 A C -1.068 176.569 177.584 0.088 0.000 1.067 91 A CA -0.592 51.547 52.037 0.171 0.000 0.683 91 A CB 1.616 20.809 19.000 0.321 0.000 1.281 91 A HN 0.193 nan 8.150 nan 0.000 0.407 92 V N 2.495 122.484 119.914 0.125 0.000 2.495 92 V HA 0.577 4.723 4.120 0.043 0.000 0.298 92 V C -2.128 173.987 176.094 0.035 0.000 1.031 92 V CA -1.508 60.838 62.300 0.076 0.000 0.871 92 V CB 1.412 33.299 31.823 0.106 0.000 0.988 92 V HN 0.867 nan 8.190 nan 0.000 0.432 93 P HA 0.310 nan 4.420 nan 0.000 0.270 93 P C -0.324 176.977 177.300 0.002 0.000 1.223 93 P CA 0.264 63.303 63.100 -0.101 0.000 0.785 93 P CB 1.178 32.922 31.700 0.073 0.000 0.923 94 T N -0.087 114.400 114.554 -0.112 0.000 2.749 94 T HA 0.484 4.860 4.350 0.043 0.000 0.310 94 T C -2.153 172.557 174.700 0.017 0.000 1.496 94 T CA -0.515 61.642 62.100 0.095 0.000 1.006 94 T CB 0.290 69.239 68.868 0.135 0.000 1.457 94 T HN 0.268 nan 8.240 nan 0.000 0.497 95 W N 2.049 123.413 121.300 0.107 0.000 2.606 95 W HA 0.665 5.375 4.660 0.083 0.000 0.332 95 W C -0.207 176.460 176.519 0.247 0.000 1.052 95 W CA -0.423 57.027 57.345 0.175 0.000 1.223 95 W CB 1.326 30.911 29.460 0.209 0.000 1.383 95 W HN 0.475 nan 8.180 nan 0.000 0.524 96 N N 2.475 121.422 118.700 0.412 0.000 2.430 96 N HA 0.499 5.265 4.740 0.043 0.000 0.292 96 N C -1.050 174.778 175.510 0.529 0.000 1.051 96 N CA -0.489 52.776 53.050 0.358 0.000 0.917 96 N CB 1.331 39.939 38.487 0.203 0.000 1.164 96 N HN 0.453 nan 8.380 nan 0.000 0.484 97 Y N -1.965 118.484 120.300 0.249 0.000 2.725 97 Y HA 0.785 5.396 4.550 0.101 0.000 0.333 97 Y C -1.596 174.410 175.900 0.177 0.000 1.242 97 Y CA -1.132 57.124 58.100 0.261 0.000 1.059 97 Y CB 0.860 39.484 38.460 0.274 0.000 1.306 97 Y HN 0.124 nan 8.280 nan 0.000 0.454 98 V N 1.112 121.207 119.914 0.303 0.000 2.841 98 V HA 0.955 5.101 4.120 0.043 0.000 0.310 98 V C -0.854 175.418 176.094 0.296 0.000 1.090 98 V CA -0.189 62.200 62.300 0.149 0.000 0.930 98 V CB 1.468 33.365 31.823 0.122 0.000 1.014 98 V HN 1.316 nan 8.190 nan 0.000 0.425 99 A N 3.439 126.372 122.820 0.187 0.000 2.589 99 A HA 0.864 5.210 4.320 0.043 0.000 0.296 99 A C -1.791 175.825 177.584 0.053 0.000 1.062 99 A CA -0.492 51.650 52.037 0.174 0.000 0.686 99 A CB 2.073 21.213 19.000 0.234 0.000 1.282 99 A HN 0.733 nan 8.150 nan 0.000 0.404 100 V N 2.690 122.678 119.914 0.125 0.000 2.444 100 V HA 0.414 4.560 4.120 0.043 0.000 0.294 100 V C -0.622 175.641 176.094 0.282 0.000 1.022 100 V CA -0.341 62.030 62.300 0.118 0.000 0.850 100 V CB 1.497 33.377 31.823 0.096 0.000 0.992 100 V HN 0.936 nan 8.190 nan 0.000 0.426 101 H N 2.962 122.081 119.070 0.082 0.000 2.476 101 H HA 0.624 5.191 4.556 0.019 0.000 0.328 101 H C -0.849 174.476 175.328 -0.006 0.000 1.073 101 H CA -0.820 55.219 56.048 -0.015 0.000 1.229 101 H CB 2.143 31.873 29.762 -0.053 0.000 1.432 101 H HN 0.415 nan 8.280 nan 0.000 0.477 102 V N 5.042 125.005 119.914 0.082 0.000 2.384 102 V HA 0.162 4.308 4.120 0.043 0.000 0.287 102 V C -0.804 175.259 176.094 -0.052 0.000 1.020 102 V CA -0.744 61.617 62.300 0.103 0.000 0.850 102 V CB 0.600 32.556 31.823 0.223 0.000 0.987 102 V HN 0.633 nan 8.190 nan 0.000 0.436 103 Y N 2.644 123.010 120.300 0.110 0.000 2.361 103 Y HA 0.860 5.442 4.550 0.054 0.000 0.332 103 Y C 0.790 176.734 175.900 0.074 0.000 1.101 103 Y CA -0.041 58.106 58.100 0.079 0.000 1.137 103 Y CB 2.216 40.714 38.460 0.063 0.000 1.207 103 Y HN 0.821 nan 8.280 nan 0.000 0.463 104 G N 1.456 110.380 108.800 0.207 0.000 2.488 104 G HA2 0.218 4.204 3.960 0.043 0.000 0.301 104 G HA3 0.218 4.204 3.960 0.043 0.000 0.301 104 G C -1.943 173.019 174.900 0.104 0.000 1.339 104 G CA -1.323 43.861 45.100 0.140 0.000 0.803 104 G HN 0.609 nan 8.290 nan 0.000 0.482 105 N N -0.621 118.122 118.700 0.072 0.000 2.466 105 N HA 0.543 5.309 4.740 0.043 0.000 0.294 105 N C -0.587 174.944 175.510 0.034 0.000 1.129 105 N CA -0.453 52.623 53.050 0.043 0.000 0.931 105 N CB 2.446 40.948 38.487 0.025 0.000 1.193 105 N HN 0.326 nan 8.380 nan 0.000 0.500 106 V N 0.477 120.398 119.914 0.013 0.000 2.567 106 V HA 0.233 4.379 4.120 0.043 0.000 0.289 106 V C 0.274 176.369 176.094 0.003 0.000 1.049 106 V CA -0.484 61.837 62.300 0.034 0.000 0.969 106 V CB 0.895 32.717 31.823 -0.002 0.000 0.995 106 V HN 0.664 nan 8.190 nan 0.000 0.471 107 E N 4.111 124.340 120.200 0.049 0.000 2.191 107 E HA 0.472 4.848 4.350 0.043 0.000 0.263 107 E C -1.136 175.528 176.600 0.106 0.000 0.881 107 E CA -0.620 55.800 56.400 0.034 0.000 0.757 107 E CB 2.095 31.803 29.700 0.014 0.000 1.147 107 E HN 0.514 nan 8.360 nan 0.000 0.414 108 L N 3.698 124.981 121.223 0.100 0.000 2.426 108 L HA 0.349 4.715 4.340 0.043 0.000 0.271 108 L C 0.107 177.026 176.870 0.082 0.000 1.169 108 L CA -0.065 54.853 54.840 0.130 0.000 0.836 108 L CB 0.260 42.367 42.059 0.081 0.000 1.112 108 L HN 0.442 nan 8.230 nan 0.000 0.465 109 I N 2.729 123.348 120.570 0.082 0.000 2.382 109 I HA 0.211 4.407 4.170 0.043 0.000 0.286 109 I C 0.310 176.438 176.117 0.019 0.000 1.002 109 I CA 0.001 61.333 61.300 0.053 0.000 1.135 109 I CB 1.456 39.500 38.000 0.073 0.000 1.288 109 I HN 0.675 nan 8.210 nan 0.000 0.448 110 N N 2.773 121.476 118.700 0.005 0.000 2.227 110 N HA -0.002 4.764 4.740 0.043 0.000 0.196 110 N C -0.116 175.389 175.510 -0.008 0.000 1.142 110 N CA -0.357 52.683 53.050 -0.015 0.000 0.887 110 N CB 0.453 38.925 38.487 -0.026 0.000 1.022 110 N HN 0.570 nan 8.380 nan 0.000 0.500 111 D N 1.114 121.516 120.400 0.003 0.000 2.531 111 D HA -0.084 4.582 4.640 0.043 0.000 0.239 111 D C 1.062 177.358 176.300 -0.007 0.000 1.144 111 D CA 0.486 54.486 54.000 0.001 0.000 0.869 111 D CB 0.734 41.539 40.800 0.008 0.000 1.160 111 D HN -0.013 nan 8.370 nan 0.000 0.484 112 Q N 2.876 122.668 119.800 -0.013 0.000 2.378 112 Q HA 0.025 4.391 4.340 0.043 0.000 0.205 112 Q C 1.912 177.896 176.000 -0.025 0.000 0.954 112 Q CA 0.972 56.763 55.803 -0.020 0.000 0.901 112 Q CB 0.106 28.833 28.738 -0.020 0.000 0.981 112 Q HN 0.725 nan 8.270 nan 0.000 0.483 113 G N 0.701 109.487 108.800 -0.024 0.000 2.396 113 G HA2 -0.201 3.785 3.960 0.043 0.000 0.214 113 G HA3 -0.201 3.785 3.960 0.043 0.000 0.214 113 G C 1.348 176.227 174.900 -0.036 0.000 1.166 113 G CA 0.214 45.294 45.100 -0.033 0.000 0.793 113 G HN 0.317 nan 8.290 nan 0.000 0.533 114 E N 0.073 120.262 120.200 -0.020 0.000 2.047 114 E HA -0.004 4.372 4.350 0.043 0.000 0.191 114 E C 1.459 178.049 176.600 -0.017 0.000 0.987 114 E CA 0.079 56.472 56.400 -0.011 0.000 0.799 114 E CB -0.134 29.585 29.700 0.031 0.000 0.752 114 E HN 0.201 nan 8.360 nan 0.000 0.449 118 S N 0.586 116.220 115.700 -0.111 0.000 2.453 118 S HA 0.026 4.522 4.470 0.043 0.000 0.231 118 S C 1.694 176.270 174.600 -0.040 0.000 1.005 118 S CA 0.983 59.103 58.200 -0.134 0.000 0.949 118 S CB -0.226 62.886 63.200 -0.146 0.000 0.774 118 S HN 0.404 nan 8.310 nan 0.000 0.510 119 L N 0.677 121.885 121.223 -0.026 0.000 2.109 119 L HA -0.044 4.322 4.340 0.043 0.000 0.207 119 L C 3.021 179.910 176.870 0.032 0.000 1.086 119 L CA 1.568 56.409 54.840 0.001 0.000 0.760 119 L CB -0.904 41.130 42.059 -0.041 0.000 0.910 119 L HN 0.484 nan 8.230 nan 0.000 0.437 120 H N 0.702 119.738 119.070 -0.058 0.000 2.267 120 H HA -0.123 4.459 4.556 0.044 0.000 0.297 120 H C 0.400 175.687 175.328 -0.068 0.000 1.080 120 H CA 1.480 57.491 56.048 -0.061 0.000 1.278 120 H CB 0.053 29.769 29.762 -0.078 0.000 1.365 120 H HN 0.237 nan 8.280 nan 0.000 0.489 124 E N 1.225 121.288 120.200 -0.229 0.000 2.160 124 E HA -0.259 4.117 4.350 0.043 0.000 0.195 124 E C 1.817 178.322 176.600 -0.158 0.000 0.991 124 E CA 1.882 58.160 56.400 -0.203 0.000 0.810 124 E CB -0.083 29.463 29.700 -0.258 0.000 0.742 124 E HN 0.626 nan 8.360 nan 0.000 0.466 125 K N -0.187 120.061 120.400 -0.253 0.000 2.116 125 K HA -0.098 4.248 4.320 0.043 0.000 0.203 125 K C 1.404 177.857 176.600 -0.245 0.000 1.052 125 K CA 1.095 57.169 56.287 -0.355 0.000 0.952 125 K CB -0.104 32.003 32.500 -0.655 0.000 0.729 125 K HN 0.059 nan 8.250 nan 0.000 0.446 126 Y N 0.664 120.974 120.300 0.016 0.000 2.498 126 Y HA 0.327 4.903 4.550 0.042 0.000 0.259 126 Y C 0.181 176.094 175.900 0.021 0.000 1.086 126 Y CA -0.523 57.591 58.100 0.024 0.000 1.287 126 Y CB 0.044 38.524 38.460 0.033 0.000 1.146 126 Y HN -0.096 nan 8.280 nan 0.000 0.523 127 E N 1.321 121.617 120.200 0.161 0.000 2.392 127 E HA 0.277 4.653 4.350 0.043 0.000 0.264 127 E C 0.122 176.770 176.600 0.079 0.000 1.024 127 E CA -0.049 56.422 56.400 0.119 0.000 0.903 127 E CB 0.924 30.701 29.700 0.128 0.000 0.963 127 E HN 0.199 nan 8.360 nan 0.000 0.432 128 A N 4.856 127.715 122.820 0.065 0.000 2.425 128 A HA 0.259 4.605 4.320 0.043 0.000 0.249 128 A C -1.324 176.282 177.584 0.036 0.000 1.084 128 A CA -1.103 50.962 52.037 0.046 0.000 0.781 128 A CB -0.038 18.983 19.000 0.036 0.000 1.019 128 A HN 0.354 nan 8.150 nan 0.000 0.490 129 P HA -0.216 nan 4.420 nan 0.000 0.222 129 P C 1.162 178.473 177.300 0.018 0.000 1.154 129 P CA 2.281 65.392 63.100 0.017 0.000 0.874 129 P CB 0.149 31.858 31.700 0.014 0.000 0.787 130 G N -1.799 107.014 108.800 0.021 0.000 3.523 130 G HA2 0.104 4.090 3.960 0.043 0.000 0.270 130 G HA3 0.104 4.090 3.960 0.043 0.000 0.270 130 G C 0.099 175.017 174.900 0.030 0.000 1.134 130 G CA 0.030 45.143 45.100 0.021 0.000 0.825 130 G HN 0.292 nan 8.290 nan 0.000 0.534 131 S N 0.169 115.893 115.700 0.040 0.000 2.548 131 S HA 0.275 4.771 4.470 0.043 0.000 0.277 131 S C 1.299 175.937 174.600 0.062 0.000 1.315 131 S CA -0.579 57.658 58.200 0.061 0.000 1.050 131 S CB 0.666 63.919 63.200 0.089 0.000 0.918 131 S HN 0.303 nan 8.310 nan 0.000 0.497 132 R N 2.733 123.276 120.500 0.071 0.000 2.334 132 R HA 0.053 4.419 4.340 0.043 0.000 0.220 132 R C -0.356 175.997 176.300 0.089 0.000 0.917 132 R CA -0.020 56.115 56.100 0.059 0.000 1.073 132 R CB -0.412 29.913 30.300 0.042 0.000 1.056 132 R HN 0.732 nan 8.270 nan 0.000 0.506 133 Y N 2.654 122.957 120.300 0.006 0.000 2.359 133 Y HA -0.071 4.505 4.550 0.043 0.000 0.330 133 Y C 1.274 177.177 175.900 0.004 0.000 1.143 133 Y CA 0.530 58.635 58.100 0.008 0.000 1.318 133 Y CB 0.641 39.108 38.460 0.011 0.000 1.234 133 Y HN 0.120 nan 8.280 nan 0.000 0.522 134 Q N 5.111 124.427 119.800 -0.807 0.000 2.201 134 Q HA 0.261 4.627 4.340 0.043 0.000 0.200 134 Q C -1.003 174.603 176.000 -0.657 0.000 0.710 134 Q CA -0.113 55.297 55.803 -0.655 0.000 0.865 134 Q CB 0.702 29.294 28.738 -0.244 0.000 1.271 134 Q HN 0.554 nan 8.270 nan 0.000 0.435 144 S N 0.088 115.793 115.700 0.009 0.000 2.489 144 S HA 0.182 4.678 4.470 0.043 0.000 0.228 144 S C 1.148 175.754 174.600 0.010 0.000 0.995 144 S CA 0.419 58.622 58.200 0.005 0.000 0.934 144 S CB -0.604 62.598 63.200 0.004 0.000 0.771 144 S HN 0.429 nan 8.310 nan 0.000 0.522 148 K N 0.308 120.710 120.400 0.003 0.000 2.103 148 K HA 0.101 4.447 4.320 0.043 0.000 0.207 148 K C 1.742 178.357 176.600 0.024 0.000 1.048 148 K CA 1.704 57.998 56.287 0.013 0.000 0.930 148 K CB -0.363 32.151 32.500 0.023 0.000 0.716 148 K HN 0.396 nan 8.250 nan 0.000 0.444 149 G N 1.154 109.974 108.800 0.033 0.000 2.494 149 G HA2 0.034 4.020 3.960 0.043 0.000 0.216 149 G HA3 0.034 4.020 3.960 0.043 0.000 0.216 149 G C 0.745 175.692 174.900 0.078 0.000 1.140 149 G CA 0.279 45.416 45.100 0.061 0.000 0.801 149 G HN 0.331 nan 8.290 nan 0.000 0.536 150 I N -2.676 117.922 120.570 0.047 0.000 2.910 150 I HA 0.791 4.987 4.170 0.043 0.000 0.310 150 I C -1.356 174.759 176.117 -0.004 0.000 1.043 150 I CA -1.351 59.995 61.300 0.077 0.000 1.053 150 I CB 2.527 40.587 38.000 0.099 0.000 1.242 150 I HN -0.108 nan 8.210 nan 0.000 0.452 151 Q N 3.646 123.475 119.800 0.049 0.000 2.771 151 Q HA 0.604 4.970 4.340 0.043 0.000 0.247 151 Q C -0.801 175.300 176.000 0.169 0.000 0.986 151 Q CA -0.356 55.413 55.803 -0.057 0.000 0.713 151 Q CB 1.163 29.663 28.738 -0.398 0.000 1.241 151 Q HN 0.922 nan 8.270 nan 0.000 0.488 152 A N 2.840 125.721 122.820 0.102 0.000 2.475 152 A HA 0.572 4.918 4.320 0.043 0.000 0.239 152 A C -0.372 177.341 177.584 0.215 0.000 1.087 152 A CA 0.401 52.504 52.037 0.110 0.000 0.779 152 A CB -0.033 18.984 19.000 0.028 0.000 1.036 152 A HN 0.915 nan 8.150 nan 0.000 0.506 153 F N -1.893 118.076 119.950 0.031 0.000 2.807 153 F HA 0.705 5.255 4.527 0.039 0.000 0.316 153 F C -0.886 174.848 175.800 -0.110 0.000 1.162 153 F CA -1.187 56.806 58.000 -0.011 0.000 0.910 153 F CB 1.173 40.195 39.000 0.036 0.000 1.314 153 F HN 0.719 nan 8.300 nan 0.000 0.454 154 K N 1.218 121.616 120.400 -0.002 0.000 2.435 154 K HA 0.806 5.152 4.320 0.043 0.000 0.251 154 K C -1.817 174.796 176.600 0.020 0.000 0.954 154 K CA -0.872 55.230 56.287 -0.307 0.000 0.820 154 K CB 3.006 35.045 32.500 -0.769 0.000 1.292 154 K HN 0.774 nan 8.250 nan 0.000 0.436 155 I N 3.400 123.959 120.570 -0.017 0.000 2.359 155 I HA 0.258 4.454 4.170 0.043 0.000 0.284 155 I C -0.235 175.887 176.117 0.008 0.000 1.018 155 I CA -0.922 60.419 61.300 0.068 0.000 1.173 155 I CB 0.978 39.061 38.000 0.138 0.000 1.326 155 I HN 0.492 nan 8.210 nan 0.000 0.462 156 I N 6.712 127.287 120.570 0.008 0.000 2.587 156 I HA 0.065 4.261 4.170 0.043 0.000 0.284 156 I C 0.394 176.547 176.117 0.060 0.000 1.134 156 I CA 0.227 61.539 61.300 0.021 0.000 1.410 156 I CB 0.308 38.321 38.000 0.022 0.000 1.392 156 I HN 0.413 nan 8.210 nan 0.000 0.545 157 I N 7.915 128.529 120.570 0.074 0.000 2.416 157 I HA 0.070 4.266 4.170 0.043 0.000 0.288 157 I C 1.134 177.314 176.117 0.105 0.000 1.051 157 I CA 0.208 61.572 61.300 0.107 0.000 1.375 157 I CB 0.925 38.999 38.000 0.124 0.000 1.407 157 I HN 0.694 nan 8.210 nan 0.000 0.516 158 K N 5.781 126.256 120.400 0.125 0.000 2.240 158 K HA 0.233 4.579 4.320 0.043 0.000 0.202 158 K C -0.022 176.642 176.600 0.106 0.000 1.053 158 K CA 0.401 56.752 56.287 0.106 0.000 0.973 158 K CB 0.537 33.099 32.500 0.102 0.000 0.924 158 K HN 0.585 nan 8.250 nan 0.000 0.477 159 R N 0.128 120.724 120.500 0.159 0.000 2.739 159 R HA 0.539 4.905 4.340 0.043 0.000 0.271 159 R C -1.151 175.279 176.300 0.218 0.000 1.010 159 R CA -0.762 55.428 56.100 0.149 0.000 0.897 159 R CB 1.309 31.661 30.300 0.087 0.000 1.236 159 R HN -0.112 nan 8.270 nan 0.000 0.466 160 I N 0.960 121.615 120.570 0.142 0.000 2.466 160 I HA 0.345 4.541 4.170 0.043 0.000 0.289 160 I C -0.860 175.315 176.117 0.096 0.000 1.026 160 I CA -0.719 60.652 61.300 0.119 0.000 1.078 160 I CB 2.434 40.439 38.000 0.008 0.000 1.249 160 I HN 0.593 nan 8.210 nan 0.000 0.429 161 E N 3.667 123.947 120.200 0.133 0.000 2.224 161 E HA 0.590 4.966 4.350 0.043 0.000 0.265 161 E C -0.439 176.157 176.600 -0.006 0.000 0.878 161 E CA -0.543 55.903 56.400 0.078 0.000 0.759 161 E CB 2.412 32.205 29.700 0.156 0.000 1.164 161 E HN 0.747 nan 8.360 nan 0.000 0.414 162 G N 2.387 111.162 108.800 -0.042 0.000 2.416 162 G HA2 0.578 4.564 3.960 0.043 0.000 0.329 162 G HA3 0.578 4.564 3.960 0.043 0.000 0.329 162 G C -0.908 173.942 174.900 -0.083 0.000 1.173 162 G CA -0.647 44.412 45.100 -0.068 0.000 0.929 162 G HN 0.227 nan 8.290 nan 0.000 0.475 163 K N 0.198 120.539 120.400 -0.098 0.000 2.378 163 K HA 0.717 5.063 4.320 0.043 0.000 0.252 163 K C -0.398 176.090 176.600 -0.186 0.000 0.931 163 K CA -0.563 55.649 56.287 -0.125 0.000 0.794 163 K CB 2.626 35.080 32.500 -0.076 0.000 1.181 163 K HN 0.579 nan 8.250 nan 0.000 0.425 164 A N 2.710 125.392 122.820 -0.229 0.000 3.266 164 A HA 0.213 4.559 4.320 0.043 0.000 0.310 164 A C -0.830 176.605 177.584 -0.249 0.000 1.066 164 A CA -0.622 51.281 52.037 -0.225 0.000 0.839 164 A CB 0.135 19.073 19.000 -0.104 0.000 1.192 164 A HN 0.526 nan 8.150 nan 0.000 0.496 165 K N 1.725 121.861 120.400 -0.439 0.000 2.382 165 K HA 0.345 4.691 4.320 0.043 0.000 0.286 165 K C -0.435 176.103 176.600 -0.104 0.000 1.062 165 K CA 0.182 56.321 56.287 -0.247 0.000 1.000 165 K CB 0.209 32.563 32.500 -0.242 0.000 0.954 165 K HN 0.679 nan 8.250 nan 0.000 0.470 166 L N 3.161 124.363 121.223 -0.035 0.000 3.431 166 L HA 0.064 4.430 4.340 0.043 0.000 0.316 166 L C 0.185 177.089 176.870 0.056 0.000 1.305 166 L CA -0.157 54.695 54.840 0.019 0.000 0.995 166 L CB 0.499 42.560 42.059 0.005 0.000 1.411 166 L HN 0.728 nan 8.230 nan 0.000 0.610 167 S N 0.679 116.427 115.700 0.080 0.000 3.380 167 S HA -0.219 4.277 4.470 0.043 0.000 0.300 167 S C 1.708 176.362 174.600 0.091 0.000 1.255 167 S CA 1.330 59.632 58.200 0.171 0.000 0.963 167 S CB -0.647 62.707 63.200 0.258 0.000 1.106 167 S HN 0.765 nan 8.310 nan 0.000 0.629 168 Q N 0.849 120.652 119.800 0.006 0.000 2.541 168 Q HA -0.003 4.363 4.340 0.043 0.000 0.215 168 Q C 1.315 177.269 176.000 -0.076 0.000 0.977 168 Q CA 1.062 56.850 55.803 -0.024 0.000 0.934 168 Q CB -0.374 28.346 28.738 -0.030 0.000 0.988 168 Q HN 0.578 nan 8.270 nan 0.000 0.521 169 N N 0.436 119.041 118.700 -0.158 0.000 2.446 169 N HA -0.047 4.719 4.740 0.043 0.000 0.179 169 N C -0.017 175.302 175.510 -0.319 0.000 1.054 169 N CA 0.303 53.197 53.050 -0.260 0.000 0.905 169 N CB 0.184 38.457 38.487 -0.357 0.000 0.973 169 N HN 0.346 nan 8.380 nan 0.000 0.448 170 H N 0.032 119.059 119.070 -0.070 0.000 2.499 170 H HA 0.339 4.920 4.556 0.041 0.000 0.352 170 H C -1.904 173.352 175.328 -0.119 0.000 1.237 170 H CA -1.563 54.425 56.048 -0.100 0.000 1.343 170 H CB 0.227 29.904 29.762 -0.142 0.000 1.578 170 H HN 0.051 nan 8.280 nan 0.000 0.577 171 P HA 0.064 nan 4.420 nan 0.000 0.272 171 P C 0.344 177.495 177.300 -0.249 0.000 1.230 171 P CA -0.132 62.837 63.100 -0.220 0.000 0.788 171 P CB 0.493 31.936 31.700 -0.429 0.000 0.949 172 A N 2.076 124.728 122.820 -0.280 0.000 1.986 172 A HA -0.267 4.079 4.320 0.043 0.000 0.220 172 A C 1.806 179.333 177.584 -0.095 0.000 1.171 172 A CA 2.250 54.193 52.037 -0.157 0.000 0.640 172 A CB -1.672 17.254 19.000 -0.122 0.000 0.811 172 A HN 0.803 nan 8.150 nan 0.000 0.451 173 H N -1.237 117.828 119.070 -0.008 0.000 2.326 173 H HA -0.022 4.560 4.556 0.043 0.000 0.301 173 H C 1.974 177.291 175.328 -0.018 0.000 1.081 173 H CA 1.304 57.346 56.048 -0.010 0.000 1.334 173 H CB -0.748 29.009 29.762 -0.007 0.000 1.385 173 H HN 0.479 nan 8.280 nan 0.000 0.504 174 R N 0.746 121.463 120.500 0.362 0.000 2.105 174 R HA -0.166 4.200 4.340 0.043 0.000 0.239 174 R C 2.185 178.504 176.300 0.031 0.000 1.135 174 R CA 1.723 57.878 56.100 0.091 0.000 0.967 174 R CB -0.087 30.132 30.300 -0.135 0.000 0.861 174 R HN 0.539 nan 8.270 nan 0.000 0.442 175 Q N -0.033 119.785 119.800 0.030 0.000 2.084 175 Q HA -0.187 4.179 4.340 0.043 0.000 0.202 175 Q C 1.886 177.914 176.000 0.046 0.000 0.978 175 Q CA 1.770 57.597 55.803 0.039 0.000 0.844 175 Q CB 0.005 28.759 28.738 0.027 0.000 0.898 175 Q HN 0.537 nan 8.270 nan 0.000 0.426 176 E N 0.400 120.628 120.200 0.047 0.000 2.106 176 E HA -0.153 4.223 4.350 0.043 0.000 0.192 176 E C 2.058 178.674 176.600 0.027 0.000 0.984 176 E CA 0.513 56.933 56.400 0.034 0.000 0.806 176 E CB -0.003 29.720 29.700 0.039 0.000 0.750 176 E HN 0.235 nan 8.360 nan 0.000 0.458 177 R N 0.530 121.063 120.500 0.055 0.000 2.073 177 R HA -0.118 4.248 4.340 0.043 0.000 0.234 177 R C 2.449 178.762 176.300 0.021 0.000 1.134 177 R CA 1.224 57.355 56.100 0.052 0.000 0.952 177 R CB -0.308 30.067 30.300 0.124 0.000 0.850 177 R HN 0.167 nan 8.270 nan 0.000 0.433 178 I N 0.629 121.262 120.570 0.106 0.000 2.163 178 I HA -0.336 3.860 4.170 0.043 0.000 0.243 178 I C 2.298 178.378 176.117 -0.062 0.000 1.085 178 I CA 1.479 62.845 61.300 0.111 0.000 1.347 178 I CB -0.353 37.799 38.000 0.252 0.000 1.044 178 I HN 0.175 nan 8.210 nan 0.000 0.408 179 I N 0.610 121.165 120.570 -0.024 0.000 2.127 179 I HA -0.322 3.873 4.170 0.043 0.000 0.241 179 I C 2.610 178.667 176.117 -0.100 0.000 1.075 179 I CA 1.605 62.877 61.300 -0.047 0.000 1.334 179 I CB -0.455 37.536 38.000 -0.015 0.000 1.040 179 I HN 0.185 nan 8.210 nan 0.000 0.405 180 K N 0.111 120.453 120.400 -0.098 0.000 2.044 180 K HA -0.302 4.044 4.320 0.043 0.000 0.210 180 K C 2.177 178.661 176.600 -0.194 0.000 1.049 180 K CA 1.902 58.121 56.287 -0.113 0.000 0.927 180 K CB -0.218 32.231 32.500 -0.084 0.000 0.713 180 K HN 0.188 nan 8.250 nan 0.000 0.443 181 Q N 1.128 120.730 119.800 -0.331 0.000 2.049 181 Q HA -0.043 4.323 4.340 0.043 0.000 0.198 181 Q C 1.871 177.571 176.000 -0.499 0.000 0.971 181 Q CA 1.341 56.811 55.803 -0.555 0.000 0.833 181 Q CB -0.120 27.940 28.738 -1.130 0.000 0.896 181 Q HN 0.279 nan 8.270 nan 0.000 0.434 182 L N 0.760 121.721 121.223 -0.437 0.000 2.141 182 L HA -0.130 4.236 4.340 0.043 0.000 0.209 182 L C 2.344 179.149 176.870 -0.108 0.000 1.094 182 L CA 1.674 56.372 54.840 -0.237 0.000 0.763 182 L CB -0.662 41.330 42.059 -0.112 0.000 0.908 182 L HN 0.461 nan 8.230 nan 0.000 0.437 183 E N -0.408 119.730 120.200 -0.103 0.000 2.358 183 E HA -0.092 4.284 4.350 0.043 0.000 0.195 183 E C 1.002 177.571 176.600 -0.052 0.000 1.010 183 E CA 0.238 56.605 56.400 -0.055 0.000 0.856 183 E CB 0.155 29.827 29.700 -0.046 0.000 0.795 183 E HN 0.531 nan 8.360 nan 0.000 0.504 187 F N -0.304 119.648 119.950 0.003 0.000 2.591 187 F HA 0.354 4.908 4.527 0.046 0.000 0.309 187 F C 1.887 177.691 175.800 0.006 0.000 1.098 187 F CA -0.777 57.229 58.000 0.010 0.000 0.937 187 F CB 2.451 41.464 39.000 0.022 0.000 1.250 187 F HN -0.172 nan 8.300 nan 0.000 0.447 188 E N 1.014 121.322 120.200 0.180 0.000 2.038 188 E HA -0.211 4.165 4.350 0.043 0.000 0.195 188 E C 1.504 178.158 176.600 0.091 0.000 1.000 188 E CA 1.613 58.074 56.400 0.102 0.000 0.803 188 E CB 0.046 29.791 29.700 0.074 0.000 0.750 188 E HN 0.546 nan 8.360 nan 0.000 0.448 189 N N 0.518 119.268 118.700 0.083 0.000 2.058 189 N HA -0.179 4.587 4.740 0.043 0.000 0.191 189 N C 1.791 177.341 175.510 0.068 0.000 1.037 189 N CA 1.177 54.245 53.050 0.029 0.000 0.848 189 N CB -0.238 38.204 38.487 -0.076 0.000 1.021 189 N HN 0.116 nan 8.380 nan 0.000 0.422 190 E N 1.304 121.563 120.200 0.098 0.000 2.049 190 E HA -0.137 4.239 4.350 0.043 0.000 0.198 190 E C 1.961 178.606 176.600 0.074 0.000 1.007 190 E CA 1.354 57.813 56.400 0.098 0.000 0.809 190 E CB -0.100 29.679 29.700 0.133 0.000 0.749 190 E HN 0.362 nan 8.360 nan 0.000 0.450 191 K N -0.026 120.419 120.400 0.075 0.000 2.057 191 K HA -0.070 4.276 4.320 0.043 0.000 0.207 191 K C 2.287 178.915 176.600 0.047 0.000 1.049 191 K CA 1.178 57.494 56.287 0.047 0.000 0.931 191 K CB -0.118 32.406 32.500 0.040 0.000 0.714 191 K HN 0.003 nan 8.250 nan 0.000 0.440 192 R N 0.564 121.099 120.500 0.059 0.000 2.066 192 R HA -0.034 4.332 4.340 0.043 0.000 0.232 192 R C 2.287 178.628 176.300 0.067 0.000 1.131 192 R CA 1.020 57.157 56.100 0.062 0.000 0.955 192 R CB -0.273 30.070 30.300 0.071 0.000 0.851 192 R HN 0.117 nan 8.270 nan 0.000 0.432 193 I N 0.944 121.561 120.570 0.079 0.000 2.264 193 I HA -0.250 3.946 4.170 0.043 0.000 0.248 193 I C 2.397 178.553 176.117 0.066 0.000 1.111 193 I CA 1.374 62.726 61.300 0.088 0.000 1.382 193 I CB -1.109 36.958 38.000 0.113 0.000 1.060 193 I HN 0.197 nan 8.210 nan 0.000 0.418 194 A N -0.063 122.787 122.820 0.050 0.000 1.930 194 A HA -0.133 4.213 4.320 0.043 0.000 0.217 194 A C 2.520 180.119 177.584 0.026 0.000 1.175 194 A CA 1.748 53.803 52.037 0.029 0.000 0.627 194 A CB -0.546 18.459 19.000 0.009 0.000 0.815 194 A HN 0.415 nan 8.150 nan 0.000 0.443 195 S N -0.287 115.431 115.700 0.030 0.000 2.402 195 S HA 0.073 4.569 4.470 0.043 0.000 0.229 195 S C 0.991 175.608 174.600 0.029 0.000 1.021 195 S CA 0.270 58.486 58.200 0.027 0.000 0.974 195 S CB -0.433 62.785 63.200 0.030 0.000 0.800 195 S HN 0.472 nan 8.310 nan 0.000 0.484 199 K N 0.000 120.406 120.400 0.010 0.000 2.780 199 K HA 0.000 4.346 4.320 0.043 0.000 0.191 199 K CA 0.000 56.292 56.287 0.008 0.000 0.838 199 K CB 0.000 32.507 32.500 0.012 0.000 1.064 199 K HN 0.000 nan 8.250 nan 0.000 0.543