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 2oad_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPYTIVYFPV RGRCEAMRML LADQGQSWKE EVVTIDTWMQ GLLKPTCLYG DATA SEQUENCE QLPKFEDGDL TLYQSNAILR HLGRSLGLYG KNQREAAQMD MVNDGVEDLR DATA SEQUENCE GKYVTLIYTN YENGKNDYVK ALPGHLKPFE TLLSQNQGGK AFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHQVLAPGAL DNFPLLSAYV ARLSARPKIK AFLSSPEHVN DATA SEQUENCE RPINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.078 177.300 -0.370 0.000 1.155 1 P CA 0.000 62.624 63.100 -0.794 0.000 0.800 1 P CB 0.000 31.362 31.700 -0.564 0.000 0.726 2 P HA 0.309 nan 4.420 nan 0.000 0.277 2 P C -1.313 175.767 177.300 -0.366 0.000 1.240 2 P CA -0.170 62.731 63.100 -0.331 0.000 0.798 2 P CB 0.596 32.206 31.700 -0.150 0.000 0.979 3 Y N -0.413 119.872 120.300 -0.024 0.000 2.330 3 Y HA 0.440 4.999 4.550 0.016 0.000 0.336 3 Y C 0.929 176.756 175.900 -0.121 0.000 1.036 3 Y CA -0.274 57.736 58.100 -0.150 0.000 1.125 3 Y CB 1.542 40.032 38.460 0.050 0.000 1.194 3 Y HN 0.204 nan 8.280 nan 0.000 0.469 4 T N 4.909 119.330 114.554 -0.222 0.000 2.861 4 T HA 0.620 4.980 4.350 0.016 0.000 0.287 4 T C -0.650 173.966 174.700 -0.141 0.000 1.003 4 T CA -0.588 61.459 62.100 -0.089 0.000 0.977 4 T CB 0.859 69.665 68.868 -0.103 0.000 0.996 4 T HN 0.389 nan 8.240 nan 0.000 0.448 5 I N 2.909 123.555 120.570 0.128 0.000 2.389 5 I HA 0.456 4.636 4.170 0.016 0.000 0.288 5 I C -0.681 175.535 176.117 0.165 0.000 0.999 5 I CA -1.009 60.412 61.300 0.202 0.000 1.129 5 I CB 1.885 40.039 38.000 0.257 0.000 1.288 5 I HN 0.260 nan 8.210 nan 0.000 0.444 6 V N 7.464 127.457 119.914 0.132 0.000 2.334 6 V HA 0.451 4.581 4.120 0.016 0.000 0.281 6 V C -0.883 175.302 176.094 0.151 0.000 1.016 6 V CA -0.559 61.805 62.300 0.106 0.000 0.832 6 V CB 1.000 32.863 31.823 0.066 0.000 0.999 6 V HN 0.545 nan 8.190 nan 0.000 0.439 7 Y N 4.406 124.660 120.300 -0.077 0.000 2.764 7 Y HA 0.654 5.214 4.550 0.016 0.000 0.331 7 Y C -0.872 174.889 175.900 -0.230 0.000 1.280 7 Y CA -2.018 55.983 58.100 -0.166 0.000 1.065 7 Y CB 1.510 39.970 38.460 -0.000 0.000 1.319 7 Y HN 0.441 nan 8.280 nan 0.000 0.453 8 F N 3.760 123.229 119.950 -0.802 0.000 2.403 8 F HA 0.350 4.886 4.527 0.015 0.000 0.320 8 F C -1.491 174.094 175.800 -0.358 0.000 1.176 8 F CA -1.766 55.877 58.000 -0.594 0.000 1.206 8 F CB 0.243 38.787 39.000 -0.759 0.000 1.235 8 F HN 0.208 nan 8.300 nan 0.000 0.565 9 P HA 0.060 nan 4.420 nan 0.000 0.249 9 P C -0.785 176.549 177.300 0.057 0.000 1.686 9 P CA 0.472 63.608 63.100 0.059 0.000 0.873 9 P CB -0.394 31.341 31.700 0.058 0.000 1.828 10 V N -2.892 117.064 119.914 0.070 0.000 3.160 10 V HA 0.481 4.610 4.120 0.016 0.000 0.310 10 V C 1.352 177.615 176.094 0.282 0.000 1.181 10 V CA -1.173 61.201 62.300 0.124 0.000 1.047 10 V CB 2.353 34.230 31.823 0.089 0.000 1.068 10 V HN -0.153 nan 8.190 nan 0.000 0.441 11 R N 1.158 121.801 120.500 0.238 0.000 2.052 11 R HA 0.270 4.620 4.340 0.016 0.000 0.226 11 R C 1.803 178.306 176.300 0.338 0.000 1.145 11 R CA 1.335 57.597 56.100 0.270 0.000 0.952 11 R CB -0.878 29.531 30.300 0.181 0.000 0.847 11 R HN 1.351 nan 8.270 nan 0.000 0.431 12 G N 1.447 110.436 108.800 0.315 0.000 2.672 12 G HA2 -0.419 3.551 3.960 0.016 0.000 0.356 12 G HA3 -0.419 3.551 3.960 0.016 0.000 0.356 12 G C 0.505 175.517 174.900 0.187 0.000 1.312 12 G CA 1.067 46.370 45.100 0.339 0.000 0.980 12 G HN 0.408 nan 8.290 nan 0.000 0.540 13 R N -0.715 119.850 120.500 0.108 0.000 2.335 13 R HA 0.318 4.668 4.340 0.016 0.000 0.223 13 R C 1.449 177.583 176.300 -0.277 0.000 0.940 13 R CA 0.490 56.537 56.100 -0.088 0.000 1.086 13 R CB -0.294 29.964 30.300 -0.070 0.000 1.073 13 R HN 0.368 nan 8.270 nan 0.000 0.504 14 C N -1.243 117.879 119.300 -0.297 0.000 3.403 14 C HA 0.148 4.617 4.460 0.016 0.000 0.317 14 C C 1.961 176.877 174.990 -0.122 0.000 1.346 14 C CA -0.340 58.499 59.018 -0.299 0.000 1.743 14 C CB 0.471 27.975 27.740 -0.393 0.000 2.308 14 C HN 0.412 nan 8.230 nan 0.000 0.675 15 E N 2.167 122.374 120.200 0.011 0.000 2.153 15 E HA -0.068 4.292 4.350 0.016 0.000 0.194 15 E C 2.110 178.676 176.600 -0.058 0.000 0.988 15 E CA 1.478 57.938 56.400 0.100 0.000 0.811 15 E CB -0.123 29.713 29.700 0.227 0.000 0.746 15 E HN 0.589 nan 8.360 nan 0.000 0.466 16 A N 0.946 123.710 122.820 -0.093 0.000 1.845 16 A HA -0.218 4.112 4.320 0.016 0.000 0.215 16 A C 2.278 179.686 177.584 -0.293 0.000 1.195 16 A CA 2.301 54.261 52.037 -0.128 0.000 0.616 16 A CB -0.819 18.133 19.000 -0.080 0.000 0.832 16 A HN 0.483 nan 8.150 nan 0.000 0.443 17 M N -1.406 117.984 119.600 -0.349 0.000 2.279 17 M HA -0.103 4.387 4.480 0.016 0.000 0.264 17 M C 1.957 177.837 176.300 -0.699 0.000 1.062 17 M CA 1.976 56.967 55.300 -0.516 0.000 1.099 17 M CB -0.426 31.853 32.600 -0.535 0.000 1.394 17 M HN 0.239 nan 8.290 nan 0.000 0.426 18 R N 0.563 120.678 120.500 -0.643 0.000 2.073 18 R HA 0.119 4.469 4.340 0.016 0.000 0.229 18 R C 2.289 177.953 176.300 -1.059 0.000 1.120 18 R CA 1.776 57.354 56.100 -0.870 0.000 0.967 18 R CB -0.308 29.775 30.300 -0.361 0.000 0.862 18 R HN 0.459 nan 8.270 nan 0.000 0.436 19 M N 0.480 119.538 119.600 -0.904 0.000 2.132 19 M HA -0.159 4.331 4.480 0.016 0.000 0.263 19 M C 2.362 178.199 176.300 -0.772 0.000 1.065 19 M CA 1.423 56.241 55.300 -0.804 0.000 1.122 19 M CB -0.312 32.086 32.600 -0.337 0.000 1.365 19 M HN 0.227 nan 8.290 nan 0.000 0.411 20 L N 0.796 121.350 121.223 -1.115 0.000 1.990 20 L HA -0.269 4.081 4.340 0.016 0.000 0.213 20 L C 2.271 178.647 176.870 -0.824 0.000 1.072 20 L CA 1.602 55.477 54.840 -1.609 0.000 0.755 20 L CB -0.277 40.988 42.059 -1.323 0.000 0.889 20 L HN 0.268 nan 8.230 nan 0.000 0.432 21 L N -0.246 120.545 121.223 -0.720 0.000 1.989 21 L HA -0.246 4.104 4.340 0.016 0.000 0.211 21 L C 2.885 179.667 176.870 -0.147 0.000 1.071 21 L CA 1.442 55.995 54.840 -0.479 0.000 0.749 21 L CB -0.943 40.646 42.059 -0.784 0.000 0.890 21 L HN 0.399 nan 8.230 nan 0.000 0.431 22 A N -0.219 122.538 122.820 -0.105 0.000 1.883 22 A HA -0.311 4.019 4.320 0.016 0.000 0.217 22 A C 1.984 179.581 177.584 0.022 0.000 1.186 22 A CA 2.259 54.366 52.037 0.118 0.000 0.624 22 A CB -0.762 18.293 19.000 0.092 0.000 0.822 22 A HN 0.459 nan 8.150 nan 0.000 0.444 23 D N -1.025 119.325 120.400 -0.083 0.000 2.263 23 D HA -0.095 4.555 4.640 0.016 0.000 0.208 23 D C 1.549 177.858 176.300 0.016 0.000 0.971 23 D CA 0.868 54.871 54.000 0.005 0.000 0.867 23 D CB 0.011 40.870 40.800 0.097 0.000 0.929 23 D HN 0.335 nan 8.370 nan 0.000 0.492 24 Q N -0.726 119.055 119.800 -0.032 0.000 2.246 24 Q HA 0.253 4.603 4.340 0.016 0.000 0.202 24 Q C 1.200 177.225 176.000 0.043 0.000 0.883 24 Q CA 0.509 56.311 55.803 -0.001 0.000 0.952 24 Q CB 0.579 29.290 28.738 -0.045 0.000 1.078 24 Q HN 0.330 nan 8.270 nan 0.000 0.493 25 G N 1.344 110.182 108.800 0.064 0.000 2.179 25 G HA2 -0.234 3.736 3.960 0.016 0.000 0.257 25 G HA3 -0.234 3.736 3.960 0.016 0.000 0.257 25 G C 0.041 175.015 174.900 0.124 0.000 1.010 25 G CA 0.123 45.275 45.100 0.087 0.000 0.736 25 G HN 0.213 nan 8.290 nan 0.000 0.513 26 Q N 0.178 120.082 119.800 0.173 0.000 2.222 26 Q HA 0.662 5.012 4.340 0.016 0.000 0.252 26 Q C 0.445 176.687 176.000 0.403 0.000 0.926 26 Q CA 0.205 56.172 55.803 0.274 0.000 0.899 26 Q CB 1.901 30.815 28.738 0.294 0.000 1.250 26 Q HN 0.768 nan 8.270 nan 0.000 0.441 27 S N 0.304 116.225 115.700 0.368 0.000 2.607 27 S HA 0.851 5.331 4.470 0.016 0.000 0.303 27 S C -0.965 173.911 174.600 0.460 0.000 1.086 27 S CA -0.723 57.621 58.200 0.239 0.000 0.995 27 S CB 1.370 64.584 63.200 0.023 0.000 1.084 27 S HN 0.680 nan 8.310 nan 0.000 0.507 28 W N 0.038 121.414 121.300 0.127 0.000 3.025 28 W HA 0.724 5.395 4.660 0.019 0.000 0.343 28 W C -1.399 175.170 176.519 0.083 0.000 1.246 28 W CA -1.044 56.382 57.345 0.135 0.000 1.178 28 W CB 0.864 30.433 29.460 0.181 0.000 1.463 28 W HN 0.806 nan 8.180 nan 0.000 0.578 29 K N 1.139 121.684 120.400 0.241 0.000 2.130 29 K HA 0.308 4.638 4.320 0.016 0.000 0.268 29 K C -0.716 176.031 176.600 0.244 0.000 0.983 29 K CA -0.366 55.989 56.287 0.114 0.000 0.893 29 K CB 1.206 33.749 32.500 0.072 0.000 1.066 29 K HN 0.474 nan 8.250 nan 0.000 0.450 30 E N 3.389 123.683 120.200 0.157 0.000 2.141 30 E HA 0.115 4.475 4.350 0.016 0.000 0.259 30 E C -1.216 175.464 176.600 0.134 0.000 0.883 30 E CA -0.332 56.197 56.400 0.215 0.000 0.744 30 E CB 1.659 31.488 29.700 0.215 0.000 1.150 30 E HN 0.564 nan 8.360 nan 0.000 0.420 31 E N 2.279 122.556 120.200 0.129 0.000 1.993 31 E HA 0.210 4.570 4.350 0.016 0.000 0.271 31 E C -0.516 176.134 176.600 0.083 0.000 1.008 31 E CA -0.404 56.047 56.400 0.085 0.000 0.814 31 E CB 1.175 30.914 29.700 0.065 0.000 1.098 31 E HN 0.141 nan 8.360 nan 0.000 0.407 32 V N 4.139 124.098 119.914 0.074 0.000 2.508 32 V HA 0.076 4.206 4.120 0.016 0.000 0.281 32 V C 0.199 176.311 176.094 0.030 0.000 1.041 32 V CA -0.375 61.960 62.300 0.059 0.000 1.016 32 V CB 1.253 33.117 31.823 0.068 0.000 0.984 32 V HN 0.331 nan 8.190 nan 0.000 0.478 33 V N 5.242 125.140 119.914 -0.028 0.000 2.334 33 V HA 0.332 4.462 4.120 0.016 0.000 0.281 33 V C 0.624 176.752 176.094 0.055 0.000 1.016 33 V CA -0.469 61.818 62.300 -0.022 0.000 0.832 33 V CB 1.766 33.503 31.823 -0.143 0.000 0.999 33 V HN 1.060 nan 8.190 nan 0.000 0.439 34 T N 3.039 117.668 114.554 0.125 0.000 2.828 34 T HA 0.313 4.673 4.350 0.016 0.000 0.290 34 T C 1.444 176.306 174.700 0.271 0.000 1.019 34 T CA -0.649 61.552 62.100 0.168 0.000 1.031 34 T CB 0.836 69.772 68.868 0.113 0.000 1.001 34 T HN 0.278 nan 8.240 nan 0.000 0.531 35 I N 0.788 121.499 120.570 0.235 0.000 2.163 35 I HA -0.128 4.051 4.170 0.016 0.000 0.243 35 I C 1.977 178.242 176.117 0.247 0.000 1.085 35 I CA 1.375 62.824 61.300 0.248 0.000 1.347 35 I CB -1.823 36.235 38.000 0.098 0.000 1.044 35 I HN 0.598 nan 8.210 nan 0.000 0.408 36 D N 1.243 121.738 120.400 0.158 0.000 2.116 36 D HA -0.156 4.494 4.640 0.016 0.000 0.193 36 D C 2.243 178.622 176.300 0.131 0.000 0.998 36 D CA 2.025 56.097 54.000 0.119 0.000 0.836 36 D CB -0.536 40.312 40.800 0.079 0.000 0.951 36 D HN 0.295 nan 8.370 nan 0.000 0.449 37 T N -0.091 114.554 114.554 0.152 0.000 2.708 37 T HA -0.177 4.182 4.350 0.016 0.000 0.266 37 T C 1.623 176.423 174.700 0.167 0.000 1.037 37 T CA 0.868 63.048 62.100 0.133 0.000 1.146 37 T CB -0.416 68.531 68.868 0.132 0.000 0.865 37 T HN 0.357 nan 8.240 nan 0.000 0.435 38 W N 1.464 122.814 121.300 0.084 0.000 2.338 38 W HA -0.123 4.545 4.660 0.014 0.000 0.304 38 W C 1.352 177.923 176.519 0.088 0.000 1.212 38 W CA 0.946 58.357 57.345 0.111 0.000 1.264 38 W CB -0.189 29.435 29.460 0.274 0.000 1.142 38 W HN 0.179 nan 8.180 nan 0.000 0.512 39 M N 0.754 120.451 119.600 0.162 0.000 2.686 39 M HA -0.107 4.383 4.480 0.016 0.000 0.246 39 M C 1.645 177.924 176.300 -0.035 0.000 1.096 39 M CA 1.078 56.403 55.300 0.042 0.000 1.076 39 M CB -1.262 31.395 32.600 0.094 0.000 1.504 39 M HN 0.204 nan 8.290 nan 0.000 0.524 40 Q N -0.296 119.477 119.800 -0.045 0.000 2.435 40 Q HA 0.090 4.439 4.340 0.016 0.000 0.207 40 Q C 1.224 177.158 176.000 -0.110 0.000 0.956 40 Q CA 0.619 56.389 55.803 -0.055 0.000 0.917 40 Q CB 0.096 28.818 28.738 -0.028 0.000 0.997 40 Q HN 0.706 nan 8.270 nan 0.000 0.497 41 G N 0.295 108.971 108.800 -0.207 0.000 2.153 41 G HA2 -0.268 3.702 3.960 0.016 0.000 0.252 41 G HA3 -0.268 3.702 3.960 0.016 0.000 0.252 41 G C 0.404 175.177 174.900 -0.212 0.000 0.994 41 G CA 0.384 45.336 45.100 -0.248 0.000 0.698 41 G HN 0.240 nan 8.290 nan 0.000 0.521 42 L N -1.057 120.052 121.223 -0.189 0.000 2.200 42 L HA 0.389 4.739 4.340 0.016 0.000 0.200 42 L C 2.595 179.380 176.870 -0.142 0.000 1.072 42 L CA 1.755 56.518 54.840 -0.129 0.000 0.787 42 L CB -0.588 41.426 42.059 -0.074 0.000 0.957 42 L HN 0.300 nan 8.230 nan 0.000 0.459 43 L N -0.303 120.811 121.223 -0.182 0.000 2.068 43 L HA -0.094 4.256 4.340 0.016 0.000 0.204 43 L C 2.511 179.255 176.870 -0.210 0.000 1.076 43 L CA 1.626 56.393 54.840 -0.121 0.000 0.753 43 L CB -0.618 41.449 42.059 0.012 0.000 0.910 43 L HN 0.204 nan 8.230 nan 0.000 0.439 44 K N -0.110 119.928 120.400 -0.604 0.000 2.032 44 K HA -0.210 4.120 4.320 0.016 0.000 0.218 44 K C -0.570 175.920 176.600 -0.183 0.000 1.054 44 K CA 2.507 58.464 56.287 -0.551 0.000 0.941 44 K CB -1.290 30.717 32.500 -0.822 0.000 0.720 44 K HN 0.266 nan 8.250 nan 0.000 0.449 45 P HA -0.137 nan 4.420 nan 0.000 0.221 45 P C 0.816 178.070 177.300 -0.077 0.000 1.145 45 P CA 1.744 64.783 63.100 -0.103 0.000 0.795 45 P CB -0.121 31.520 31.700 -0.098 0.000 0.775 46 T N -5.457 109.061 114.554 -0.061 0.000 3.081 46 T HA 0.054 4.413 4.350 0.016 0.000 0.250 46 T C 0.661 175.347 174.700 -0.023 0.000 1.100 46 T CA -0.073 62.011 62.100 -0.026 0.000 1.038 46 T CB -1.131 67.743 68.868 0.010 0.000 0.962 46 T HN -0.049 nan 8.240 nan 0.000 0.516 47 C N 2.499 121.774 119.300 -0.042 0.000 2.514 47 C HA 0.462 4.932 4.460 0.016 0.000 0.392 47 C C 1.936 176.623 174.990 -0.504 0.000 1.294 47 C CA -1.036 57.862 59.018 -0.200 0.000 1.957 47 C CB 0.091 27.892 27.740 0.101 0.000 2.541 47 C HN 0.556 nan 8.230 nan 0.000 0.569 48 L N 3.440 123.996 121.223 -1.112 0.000 2.010 48 L HA -0.194 4.156 4.340 0.016 0.000 0.219 48 L C 1.239 177.672 176.870 -0.728 0.000 1.077 48 L CA 2.397 56.678 54.840 -0.933 0.000 0.773 48 L CB -0.595 40.733 42.059 -1.217 0.000 0.892 48 L HN 0.796 nan 8.230 nan 0.000 0.436 49 Y N -0.546 119.595 120.300 -0.266 0.000 2.681 49 Y HA 0.497 5.051 4.550 0.007 0.000 0.267 49 Y C 1.594 177.494 175.900 0.001 0.000 1.166 49 Y CA -0.339 57.713 58.100 -0.081 0.000 1.209 49 Y CB -0.151 38.293 38.460 -0.027 0.000 1.161 49 Y HN 0.249 nan 8.280 nan 0.000 0.534 50 G N 0.430 109.281 108.800 0.087 0.000 2.168 50 G HA2 -0.257 3.713 3.960 0.016 0.000 0.257 50 G HA3 -0.257 3.713 3.960 0.016 0.000 0.257 50 G C 0.040 175.185 174.900 0.409 0.000 0.997 50 G CA 0.326 45.540 45.100 0.190 0.000 0.708 50 G HN 0.421 nan 8.290 nan 0.000 0.520 51 Q N -1.539 118.486 119.800 0.375 0.000 2.544 51 Q HA 0.793 5.142 4.340 0.016 0.000 0.291 51 Q C -0.252 175.950 176.000 0.337 0.000 1.068 51 Q CA -1.001 55.030 55.803 0.381 0.000 0.785 51 Q CB 1.912 30.816 28.738 0.276 0.000 1.481 51 Q HN 0.230 nan 8.270 nan 0.000 0.430 52 L N 1.343 122.666 121.223 0.167 0.000 2.303 52 L HA 0.636 4.986 4.340 0.016 0.000 0.266 52 L C -2.169 174.874 176.870 0.289 0.000 1.011 52 L CA -2.055 52.892 54.840 0.178 0.000 0.818 52 L CB 1.542 43.514 42.059 -0.145 0.000 1.326 52 L HN 0.457 nan 8.230 nan 0.000 0.435 53 P HA 0.149 nan 4.420 nan 0.000 0.274 53 P C -1.544 175.829 177.300 0.122 0.000 1.237 53 P CA -0.449 62.730 63.100 0.132 0.000 0.793 53 P CB 1.389 32.987 31.700 -0.170 0.000 0.977 54 K N 1.387 121.826 120.400 0.064 0.000 2.259 54 K HA 0.517 4.847 4.320 0.016 0.000 0.249 54 K C -1.802 174.775 176.600 -0.039 0.000 0.942 54 K CA -0.676 55.511 56.287 -0.166 0.000 0.816 54 K CB 1.045 33.489 32.500 -0.093 0.000 1.155 54 K HN 0.333 nan 8.250 nan 0.000 0.428 55 F N 1.875 121.622 119.950 -0.338 0.000 2.565 55 F HA 0.377 4.913 4.527 0.016 0.000 0.313 55 F C -1.192 174.517 175.800 -0.153 0.000 1.091 55 F CA -0.532 57.359 58.000 -0.182 0.000 0.915 55 F CB 2.115 41.023 39.000 -0.153 0.000 1.208 55 F HN 0.559 nan 8.300 nan 0.000 0.453 56 E N 3.816 123.663 120.200 -0.589 0.000 2.241 56 E HA 0.147 4.507 4.350 0.016 0.000 0.263 56 E C -0.880 175.452 176.600 -0.448 0.000 0.882 56 E CA -0.386 55.788 56.400 -0.376 0.000 0.769 56 E CB 1.801 31.362 29.700 -0.232 0.000 1.185 56 E HN 0.522 nan 8.360 nan 0.000 0.415 57 D N 2.086 122.373 120.400 -0.188 0.000 2.369 57 D HA 0.135 4.785 4.640 0.016 0.000 0.211 57 D C 0.944 177.184 176.300 -0.100 0.000 1.077 57 D CA 0.789 54.755 54.000 -0.057 0.000 0.842 57 D CB 0.814 41.726 40.800 0.188 0.000 0.947 57 D HN 0.814 nan 8.370 nan 0.000 0.509 58 G N 1.555 110.291 108.800 -0.107 0.000 2.981 58 G HA2 -0.240 3.730 3.960 0.016 0.000 0.198 58 G HA3 -0.240 3.730 3.960 0.016 0.000 0.198 58 G C 0.739 175.604 174.900 -0.058 0.000 1.806 58 G CA 0.440 45.489 45.100 -0.086 0.000 1.374 58 G HN 0.349 nan 8.290 nan 0.000 0.555 59 D N 0.405 120.780 120.400 -0.041 0.000 2.423 59 D HA 0.375 5.025 4.640 0.016 0.000 0.208 59 D C 0.920 177.204 176.300 -0.027 0.000 1.068 59 D CA 0.235 54.218 54.000 -0.029 0.000 0.860 59 D CB 0.541 41.330 40.800 -0.019 0.000 0.992 59 D HN 0.599 nan 8.370 nan 0.000 0.504 60 L N 1.638 122.842 121.223 -0.031 0.000 2.287 60 L HA 0.460 4.810 4.340 0.016 0.000 0.287 60 L C -0.967 175.870 176.870 -0.055 0.000 1.022 60 L CA -0.103 54.713 54.840 -0.041 0.000 0.814 60 L CB 1.820 43.846 42.059 -0.056 0.000 1.217 60 L HN -0.250 nan 8.230 nan 0.000 0.420 61 T N 6.432 120.956 114.554 -0.051 0.000 2.767 61 T HA 0.593 4.953 4.350 0.016 0.000 0.284 61 T C -0.158 174.485 174.700 -0.096 0.000 0.973 61 T CA -0.236 61.812 62.100 -0.087 0.000 0.996 61 T CB 0.646 69.482 68.868 -0.053 0.000 0.927 61 T HN 0.443 nan 8.240 nan 0.000 0.456 62 L N 2.844 123.977 121.223 -0.151 0.000 2.323 62 L HA 0.709 5.059 4.340 0.016 0.000 0.265 62 L C -1.192 175.461 176.870 -0.361 0.000 1.012 62 L CA -1.118 53.653 54.840 -0.115 0.000 0.820 62 L CB 1.780 43.830 42.059 -0.015 0.000 1.334 62 L HN 0.627 nan 8.230 nan 0.000 0.427 63 Y N -0.536 119.810 120.300 0.077 0.000 2.609 63 Y HA 0.460 5.019 4.550 0.016 0.000 0.342 63 Y C -0.879 175.090 175.900 0.115 0.000 1.058 63 Y CA -0.822 57.343 58.100 0.108 0.000 1.055 63 Y CB 1.704 40.236 38.460 0.119 0.000 1.292 63 Y HN 0.416 nan 8.280 nan 0.000 0.476 64 Q N 0.340 120.316 119.800 0.294 0.000 2.344 64 Q HA -0.128 4.222 4.340 0.016 0.000 0.269 64 Q C 0.865 176.890 176.000 0.041 0.000 1.142 64 Q CA 0.598 56.502 55.803 0.168 0.000 0.604 64 Q CB -0.933 27.913 28.738 0.179 0.000 0.724 64 Q HN 1.009 nan 8.270 nan 0.000 0.319 65 S N 1.039 116.736 115.700 -0.005 0.000 2.402 65 S HA -0.184 4.296 4.470 0.016 0.000 0.233 65 S C 1.128 175.670 174.600 -0.095 0.000 1.030 65 S CA 1.543 59.685 58.200 -0.097 0.000 1.003 65 S CB 0.087 63.223 63.200 -0.107 0.000 0.813 65 S HN 0.614 nan 8.310 nan 0.000 0.477 66 N N 1.924 120.605 118.700 -0.033 0.000 2.354 66 N HA 0.177 4.927 4.740 0.016 0.000 0.179 66 N C 1.929 177.416 175.510 -0.039 0.000 1.021 66 N CA 1.097 54.139 53.050 -0.013 0.000 0.887 66 N CB -0.532 37.974 38.487 0.033 0.000 0.974 66 N HN 0.633 nan 8.380 nan 0.000 0.437 67 A N 1.196 124.000 122.820 -0.026 0.000 1.929 67 A HA 0.004 4.333 4.320 0.016 0.000 0.216 67 A C 2.259 179.797 177.584 -0.077 0.000 1.176 67 A CA 0.646 52.669 52.037 -0.023 0.000 0.628 67 A CB -0.434 18.583 19.000 0.029 0.000 0.816 67 A HN 0.130 nan 8.150 nan 0.000 0.444 68 I N -0.407 120.072 120.570 -0.151 0.000 2.202 68 I HA -0.247 3.933 4.170 0.016 0.000 0.242 68 I C 2.418 178.338 176.117 -0.328 0.000 1.091 68 I CA 1.040 62.152 61.300 -0.314 0.000 1.368 68 I CB -0.325 37.343 38.000 -0.553 0.000 1.058 68 I HN 0.280 nan 8.210 nan 0.000 0.410 69 L N 0.200 121.258 121.223 -0.276 0.000 2.012 69 L HA -0.245 4.105 4.340 0.016 0.000 0.210 69 L C 2.833 179.495 176.870 -0.347 0.000 1.073 69 L CA 1.577 56.276 54.840 -0.234 0.000 0.748 69 L CB -0.526 41.508 42.059 -0.041 0.000 0.891 69 L HN 0.184 nan 8.230 nan 0.000 0.431 70 R N -1.322 118.923 120.500 -0.425 0.000 2.096 70 R HA -0.221 4.129 4.340 0.016 0.000 0.235 70 R C 2.302 178.456 176.300 -0.245 0.000 1.127 70 R CA 1.569 57.299 56.100 -0.615 0.000 0.968 70 R CB -0.537 29.582 30.300 -0.301 0.000 0.861 70 R HN 0.417 nan 8.270 nan 0.000 0.440 71 H N 0.977 119.915 119.070 -0.220 0.000 2.321 71 H HA -0.039 4.528 4.556 0.017 0.000 0.300 71 H C 1.868 177.125 175.328 -0.118 0.000 1.087 71 H CA 1.594 57.564 56.048 -0.129 0.000 1.319 71 H CB -0.219 29.480 29.762 -0.103 0.000 1.379 71 H HN 0.052 nan 8.280 nan 0.000 0.501 72 L N -0.608 120.371 121.223 -0.406 0.000 2.056 72 L HA -0.029 4.321 4.340 0.016 0.000 0.207 72 L C 2.860 179.568 176.870 -0.271 0.000 1.078 72 L CA 1.115 55.699 54.840 -0.426 0.000 0.749 72 L CB -0.778 41.018 42.059 -0.438 0.000 0.901 72 L HN 0.500 nan 8.230 nan 0.000 0.433 73 G N -0.319 108.352 108.800 -0.214 0.000 2.422 73 G HA2 -0.276 3.694 3.960 0.016 0.000 0.218 73 G HA3 -0.276 3.694 3.960 0.016 0.000 0.218 73 G C 1.754 176.681 174.900 0.045 0.000 1.146 73 G CA 0.684 45.746 45.100 -0.063 0.000 0.769 73 G HN 0.236 nan 8.290 nan 0.000 0.547 74 R N 0.739 121.261 120.500 0.036 0.000 2.066 74 R HA -0.070 4.280 4.340 0.016 0.000 0.232 74 R C 2.917 179.191 176.300 -0.042 0.000 1.131 74 R CA 1.865 57.987 56.100 0.038 0.000 0.955 74 R CB -0.233 30.039 30.300 -0.047 0.000 0.851 74 R HN 0.454 nan 8.270 nan 0.000 0.432 75 S N -0.315 115.304 115.700 -0.134 0.000 2.461 75 S HA -0.003 4.477 4.470 0.016 0.000 0.228 75 S C 1.648 176.214 174.600 -0.056 0.000 1.005 75 S CA 0.529 58.664 58.200 -0.109 0.000 0.942 75 S CB 0.052 63.136 63.200 -0.193 0.000 0.776 75 S HN 0.336 nan 8.310 nan 0.000 0.514 76 L N 0.937 122.123 121.223 -0.063 0.000 2.640 76 L HA 0.389 4.739 4.340 0.016 0.000 0.230 76 L C 1.468 178.339 176.870 0.002 0.000 1.123 76 L CA 0.238 55.062 54.840 -0.026 0.000 0.900 76 L CB -0.115 41.911 42.059 -0.055 0.000 1.146 76 L HN 0.548 nan 8.230 nan 0.000 0.484 77 G N 0.804 109.615 108.800 0.019 0.000 2.182 77 G HA2 -0.221 3.749 3.960 0.016 0.000 0.248 77 G HA3 -0.221 3.749 3.960 0.016 0.000 0.248 77 G C 0.047 174.982 174.900 0.059 0.000 1.042 77 G CA -0.247 44.877 45.100 0.041 0.000 0.775 77 G HN 0.121 nan 8.290 nan 0.000 0.501 78 L N -0.323 120.954 121.223 0.091 0.000 3.030 78 L HA 0.456 4.806 4.340 0.016 0.000 0.252 78 L C 0.113 177.109 176.870 0.209 0.000 1.316 78 L CA -0.669 54.231 54.840 0.099 0.000 0.975 78 L CB -0.692 41.427 42.059 0.101 0.000 1.357 78 L HN 0.298 nan 8.230 nan 0.000 0.534 79 Y N 0.316 120.681 120.300 0.109 0.000 2.696 79 Y HA 0.540 5.099 4.550 0.015 0.000 0.255 79 Y C 1.099 177.060 175.900 0.102 0.000 1.103 79 Y CA -0.234 57.969 58.100 0.173 0.000 1.126 79 Y CB 0.757 39.266 38.460 0.081 0.000 1.197 79 Y HN 0.476 nan 8.280 nan 0.000 0.574 80 G N 1.447 110.374 108.800 0.211 0.000 2.796 80 G HA2 -0.279 3.691 3.960 0.016 0.000 0.571 80 G HA3 -0.279 3.691 3.960 0.016 0.000 0.571 80 G C 0.521 175.484 174.900 0.106 0.000 1.370 80 G CA -0.081 45.104 45.100 0.142 0.000 0.856 80 G HN 0.437 nan 8.290 nan 0.000 0.538 81 K N -0.480 119.966 120.400 0.077 0.000 2.360 81 K HA 0.287 4.617 4.320 0.016 0.000 0.196 81 K C 0.689 177.316 176.600 0.046 0.000 1.049 81 K CA 0.878 57.197 56.287 0.054 0.000 1.049 81 K CB 0.333 32.859 32.500 0.044 0.000 0.881 81 K HN 0.954 nan 8.250 nan 0.000 0.542 82 N N -0.526 118.206 118.700 0.054 0.000 2.972 82 N HA 0.049 4.799 4.740 0.016 0.000 0.262 82 N C 0.034 175.572 175.510 0.047 0.000 1.478 82 N CA -0.934 52.140 53.050 0.040 0.000 0.841 82 N CB 0.779 39.286 38.487 0.033 0.000 1.512 82 N HN -0.150 nan 8.380 nan 0.000 0.548 83 Q N -0.600 119.218 119.800 0.030 0.000 2.167 83 Q HA -0.027 4.323 4.340 0.016 0.000 0.202 83 Q C 1.629 177.658 176.000 0.049 0.000 0.970 83 Q CA 1.164 56.985 55.803 0.029 0.000 0.855 83 Q CB -0.040 28.707 28.738 0.014 0.000 0.911 83 Q HN 0.547 nan 8.270 nan 0.000 0.438 84 R N 1.031 121.557 120.500 0.044 0.000 2.073 84 R HA -0.153 4.197 4.340 0.016 0.000 0.234 84 R C 1.848 178.185 176.300 0.062 0.000 1.134 84 R CA 1.482 57.609 56.100 0.046 0.000 0.952 84 R CB 0.139 30.459 30.300 0.034 0.000 0.850 84 R HN 0.275 nan 8.270 nan 0.000 0.433 85 E N -0.341 119.902 120.200 0.072 0.000 2.106 85 E HA -0.148 4.212 4.350 0.016 0.000 0.192 85 E C 1.959 178.642 176.600 0.139 0.000 0.984 85 E CA 0.945 57.396 56.400 0.085 0.000 0.806 85 E CB -0.083 29.666 29.700 0.081 0.000 0.750 85 E HN 0.437 nan 8.360 nan 0.000 0.458 86 A N 1.713 124.652 122.820 0.199 0.000 1.908 86 A HA -0.156 4.174 4.320 0.016 0.000 0.218 86 A C 2.405 180.176 177.584 0.310 0.000 1.181 86 A CA 1.783 54.043 52.037 0.373 0.000 0.627 86 A CB -0.598 18.553 19.000 0.252 0.000 0.818 86 A HN 0.292 nan 8.150 nan 0.000 0.445 87 A N -0.740 122.183 122.820 0.172 0.000 1.898 87 A HA -0.200 4.130 4.320 0.016 0.000 0.216 87 A C 2.113 179.762 177.584 0.108 0.000 1.181 87 A CA 1.644 53.759 52.037 0.130 0.000 0.620 87 A CB -0.565 18.483 19.000 0.079 0.000 0.819 87 A HN 0.649 nan 8.150 nan 0.000 0.442 88 Q N -1.105 118.744 119.800 0.081 0.000 2.167 88 Q HA -0.049 4.301 4.340 0.016 0.000 0.202 88 Q C 2.109 178.125 176.000 0.026 0.000 0.970 88 Q CA 1.463 57.293 55.803 0.045 0.000 0.855 88 Q CB -0.243 28.512 28.738 0.029 0.000 0.911 88 Q HN 0.706 nan 8.270 nan 0.000 0.438 89 M N 0.330 119.950 119.600 0.032 0.000 2.175 89 M HA -0.167 4.322 4.480 0.016 0.000 0.264 89 M C 1.215 177.492 176.300 -0.039 0.000 1.063 89 M CA 1.112 56.360 55.300 -0.087 0.000 1.119 89 M CB 0.028 32.543 32.600 -0.143 0.000 1.377 89 M HN 0.084 nan 8.290 nan 0.000 0.415 90 D N 0.183 120.666 120.400 0.139 0.000 2.117 90 D HA -0.180 4.470 4.640 0.016 0.000 0.197 90 D C 1.846 178.204 176.300 0.096 0.000 0.987 90 D CA 1.251 55.363 54.000 0.187 0.000 0.829 90 D CB -0.272 40.663 40.800 0.224 0.000 0.961 90 D HN 0.362 nan 8.370 nan 0.000 0.460 91 M N 0.357 119.998 119.600 0.068 0.000 2.108 91 M HA -0.174 4.316 4.480 0.016 0.000 0.261 91 M C 1.846 178.170 176.300 0.040 0.000 1.066 91 M CA 1.226 56.553 55.300 0.044 0.000 1.107 91 M CB 0.099 32.716 32.600 0.028 0.000 1.356 91 M HN -0.148 nan 8.290 nan 0.000 0.406 92 V N 1.080 121.006 119.914 0.020 0.000 2.237 92 V HA -0.296 3.834 4.120 0.016 0.000 0.245 92 V C 2.063 178.182 176.094 0.041 0.000 1.046 92 V CA 2.377 64.703 62.300 0.043 0.000 1.007 92 V CB -1.201 30.590 31.823 -0.054 0.000 0.638 92 V HN 0.581 nan 8.190 nan 0.000 0.445 93 N N 0.266 118.939 118.700 -0.045 0.000 2.137 93 N HA -0.205 4.545 4.740 0.016 0.000 0.190 93 N C 1.422 176.964 175.510 0.053 0.000 1.017 93 N CA 1.710 54.747 53.050 -0.022 0.000 0.859 93 N CB -0.240 38.269 38.487 0.037 0.000 1.002 93 N HN 0.468 nan 8.380 nan 0.000 0.428 94 D N -1.090 119.353 120.400 0.072 0.000 2.117 94 D HA -0.048 4.602 4.640 0.016 0.000 0.197 94 D C 1.872 178.220 176.300 0.079 0.000 0.987 94 D CA 1.335 55.378 54.000 0.071 0.000 0.829 94 D CB -0.826 40.011 40.800 0.061 0.000 0.961 94 D HN 0.431 nan 8.370 nan 0.000 0.460 95 G N 0.322 109.186 108.800 0.107 0.000 2.422 95 G HA2 -0.189 3.780 3.960 0.016 0.000 0.218 95 G HA3 -0.189 3.780 3.960 0.016 0.000 0.218 95 G C 1.803 176.860 174.900 0.261 0.000 1.146 95 G CA 0.705 45.894 45.100 0.147 0.000 0.769 95 G HN 0.238 nan 8.290 nan 0.000 0.547 96 V N 0.849 120.900 119.914 0.228 0.000 2.358 96 V HA -0.133 3.997 4.120 0.016 0.000 0.246 96 V C 2.666 178.803 176.094 0.071 0.000 1.047 96 V CA 2.191 64.542 62.300 0.086 0.000 1.035 96 V CB -0.235 31.532 31.823 -0.093 0.000 0.658 96 V HN 0.451 nan 8.190 nan 0.000 0.452 97 E N 0.667 120.907 120.200 0.067 0.000 2.110 97 E HA -0.217 4.143 4.350 0.016 0.000 0.193 97 E C 1.752 178.396 176.600 0.074 0.000 0.988 97 E CA 1.502 57.941 56.400 0.064 0.000 0.804 97 E CB -0.399 29.335 29.700 0.057 0.000 0.745 97 E HN 0.568 nan 8.360 nan 0.000 0.458 98 D N -0.348 120.094 120.400 0.070 0.000 2.097 98 D HA -0.144 4.506 4.640 0.016 0.000 0.195 98 D C 1.840 178.165 176.300 0.043 0.000 0.989 98 D CA 0.939 54.967 54.000 0.048 0.000 0.827 98 D CB -0.266 40.551 40.800 0.029 0.000 0.966 98 D HN 0.230 nan 8.370 nan 0.000 0.456 99 L N 0.725 121.983 121.223 0.058 0.000 2.109 99 L HA -0.001 4.349 4.340 0.016 0.000 0.207 99 L C 2.226 179.223 176.870 0.213 0.000 1.086 99 L CA 1.349 56.227 54.840 0.063 0.000 0.760 99 L CB -0.334 41.758 42.059 0.054 0.000 0.910 99 L HN -0.143 nan 8.230 nan 0.000 0.437 100 R N -0.681 119.930 120.500 0.186 0.000 2.091 100 R HA -0.143 4.207 4.340 0.016 0.000 0.238 100 R C 2.130 178.588 176.300 0.263 0.000 1.136 100 R CA 1.460 57.696 56.100 0.227 0.000 0.959 100 R CB -0.739 29.638 30.300 0.129 0.000 0.856 100 R HN 0.510 nan 8.270 nan 0.000 0.437 101 G N 0.797 109.705 108.800 0.180 0.000 2.422 101 G HA2 -0.249 3.721 3.960 0.016 0.000 0.218 101 G HA3 -0.249 3.721 3.960 0.016 0.000 0.218 101 G C 1.186 176.192 174.900 0.177 0.000 1.146 101 G CA 0.801 45.995 45.100 0.157 0.000 0.769 101 G HN 0.346 nan 8.290 nan 0.000 0.547 102 K N -0.797 119.725 120.400 0.202 0.000 2.103 102 K HA -0.018 4.312 4.320 0.016 0.000 0.204 102 K C 2.170 178.968 176.600 0.329 0.000 1.052 102 K CA 0.956 57.392 56.287 0.248 0.000 0.945 102 K CB -0.329 32.301 32.500 0.217 0.000 0.722 102 K HN 0.395 nan 8.250 nan 0.000 0.443 103 Y N 1.894 122.347 120.300 0.254 0.000 2.128 103 Y HA -0.286 4.273 4.550 0.016 0.000 0.284 103 Y C 2.000 177.883 175.900 -0.028 0.000 1.154 103 Y CA 1.281 59.408 58.100 0.044 0.000 1.149 103 Y CB -0.383 38.130 38.460 0.088 0.000 0.976 103 Y HN -0.256 nan 8.280 nan 0.000 0.505 104 V N -0.067 119.956 119.914 0.182 0.000 2.332 104 V HA -0.367 3.763 4.120 0.016 0.000 0.248 104 V C 2.293 178.450 176.094 0.104 0.000 1.055 104 V CA 2.519 64.914 62.300 0.158 0.000 1.038 104 V CB -1.179 30.808 31.823 0.273 0.000 0.651 104 V HN 0.539 nan 8.190 nan 0.000 0.450 105 T N 0.365 114.969 114.554 0.084 0.000 2.746 105 T HA -0.194 4.166 4.350 0.016 0.000 0.267 105 T C 1.844 176.543 174.700 -0.002 0.000 1.039 105 T CA 1.876 64.017 62.100 0.068 0.000 1.142 105 T CB -0.338 68.576 68.868 0.077 0.000 0.866 105 T HN 0.343 nan 8.240 nan 0.000 0.444 106 L N 0.949 122.108 121.223 -0.107 0.000 1.955 106 L HA -0.056 4.294 4.340 0.016 0.000 0.213 106 L C 2.137 178.895 176.870 -0.187 0.000 1.072 106 L CA 1.684 56.404 54.840 -0.199 0.000 0.755 106 L CB -0.827 40.940 42.059 -0.487 0.000 0.888 106 L HN 0.083 nan 8.230 nan 0.000 0.432 107 I N -0.930 119.422 120.570 -0.364 0.000 2.118 107 I HA -0.343 3.837 4.170 0.016 0.000 0.241 107 I C 2.184 178.083 176.117 -0.364 0.000 1.070 107 I CA 1.839 62.898 61.300 -0.402 0.000 1.327 107 I CB -0.728 36.790 38.000 -0.804 0.000 1.034 107 I HN 0.305 nan 8.210 nan 0.000 0.405 108 Y N -0.612 119.609 120.300 -0.132 0.000 2.519 108 Y HA -0.013 4.548 4.550 0.017 0.000 0.287 108 Y C 2.242 178.106 175.900 -0.061 0.000 1.128 108 Y CA 1.166 59.206 58.100 -0.098 0.000 1.282 108 Y CB -0.384 38.019 38.460 -0.095 0.000 1.027 108 Y HN 0.343 nan 8.280 nan 0.000 0.551 109 T N -5.284 109.324 114.554 0.090 0.000 3.041 109 T HA 0.233 4.593 4.350 0.016 0.000 0.276 109 T C 0.411 175.133 174.700 0.038 0.000 0.948 109 T CA 0.130 62.266 62.100 0.060 0.000 0.885 109 T CB -0.161 68.741 68.868 0.057 0.000 1.175 109 T HN 0.082 nan 8.240 nan 0.000 0.529 110 N N -0.115 118.602 118.700 0.028 0.000 2.471 110 N HA 0.214 4.964 4.740 0.016 0.000 0.264 110 N C -0.100 175.414 175.510 0.007 0.000 1.493 110 N CA -0.407 52.656 53.050 0.021 0.000 0.932 110 N CB -0.202 38.294 38.487 0.015 0.000 1.405 110 N HN 0.209 nan 8.380 nan 0.000 0.505 111 Y N 1.035 121.268 120.300 -0.111 0.000 2.097 111 Y HA -0.208 4.351 4.550 0.016 0.000 0.282 111 Y C 1.710 177.559 175.900 -0.086 0.000 1.152 111 Y CA 2.206 60.221 58.100 -0.142 0.000 1.136 111 Y CB 0.257 38.615 38.460 -0.171 0.000 0.975 111 Y HN 0.208 nan 8.280 nan 0.000 0.498 112 E N 0.274 120.533 120.200 0.099 0.000 2.012 112 E HA -0.207 4.153 4.350 0.016 0.000 0.197 112 E C 1.709 178.288 176.600 -0.035 0.000 1.007 112 E CA 1.862 58.285 56.400 0.039 0.000 0.816 112 E CB -0.417 29.323 29.700 0.067 0.000 0.762 112 E HN 0.455 nan 8.360 nan 0.000 0.451 113 N N -0.677 118.012 118.700 -0.018 0.000 2.398 113 N HA 0.044 4.793 4.740 0.016 0.000 0.188 113 N C 1.225 176.719 175.510 -0.025 0.000 1.122 113 N CA 0.902 53.942 53.050 -0.017 0.000 0.866 113 N CB 0.728 39.215 38.487 0.001 0.000 0.970 113 N HN 0.233 nan 8.380 nan 0.000 0.462 114 G N 0.174 108.942 108.800 -0.053 0.000 2.848 114 G HA2 -0.040 3.930 3.960 0.016 0.000 0.213 114 G HA3 -0.040 3.930 3.960 0.016 0.000 0.213 114 G C 1.442 176.315 174.900 -0.044 0.000 1.101 114 G CA -0.134 44.950 45.100 -0.028 0.000 0.778 114 G HN 0.144 nan 8.290 nan 0.000 0.536 115 K N 1.208 121.494 120.400 -0.191 0.000 2.032 115 K HA -0.162 4.168 4.320 0.016 0.000 0.209 115 K C 2.140 178.712 176.600 -0.046 0.000 1.048 115 K CA 1.591 57.736 56.287 -0.237 0.000 0.927 115 K CB -0.371 31.802 32.500 -0.544 0.000 0.712 115 K HN 0.377 nan 8.250 nan 0.000 0.441 116 N N 0.344 119.016 118.700 -0.046 0.000 2.018 116 N HA -0.218 4.532 4.740 0.016 0.000 0.196 116 N C 1.212 176.747 175.510 0.043 0.000 1.043 116 N CA 1.994 55.045 53.050 0.001 0.000 0.856 116 N CB -0.143 38.340 38.487 -0.007 0.000 1.042 116 N HN 0.210 nan 8.380 nan 0.000 0.423 117 D N -0.361 120.068 120.400 0.050 0.000 2.117 117 D HA -0.161 4.489 4.640 0.016 0.000 0.197 117 D C 1.688 178.049 176.300 0.102 0.000 0.987 117 D CA 0.783 54.820 54.000 0.063 0.000 0.829 117 D CB -0.623 40.211 40.800 0.057 0.000 0.961 117 D HN 0.413 nan 8.370 nan 0.000 0.460 118 Y N 1.717 122.028 120.300 0.018 0.000 2.097 118 Y HA -0.249 4.310 4.550 0.016 0.000 0.282 118 Y C 2.308 178.265 175.900 0.095 0.000 1.152 118 Y CA 1.290 59.427 58.100 0.062 0.000 1.136 118 Y CB -0.409 38.068 38.460 0.029 0.000 0.975 118 Y HN -0.213 nan 8.280 nan 0.000 0.498 119 V N 1.178 121.273 119.914 0.301 0.000 2.490 119 V HA -0.278 3.852 4.120 0.016 0.000 0.250 119 V C 2.510 178.669 176.094 0.109 0.000 1.061 119 V CA 2.132 64.567 62.300 0.224 0.000 1.064 119 V CB -0.662 31.262 31.823 0.168 0.000 0.670 119 V HN 0.330 nan 8.190 nan 0.000 0.461 120 K N 0.901 121.342 120.400 0.069 0.000 2.097 120 K HA -0.073 4.257 4.320 0.016 0.000 0.205 120 K C 1.939 178.537 176.600 -0.002 0.000 1.050 120 K CA 1.766 58.072 56.287 0.031 0.000 0.938 120 K CB -0.231 32.283 32.500 0.022 0.000 0.718 120 K HN 0.447 nan 8.250 nan 0.000 0.442 121 A N 0.938 123.740 122.820 -0.030 0.000 2.218 121 A HA 0.018 4.348 4.320 0.016 0.000 0.209 121 A C 1.853 179.363 177.584 -0.122 0.000 1.168 121 A CA 0.119 52.097 52.037 -0.098 0.000 0.804 121 A CB -0.212 18.738 19.000 -0.083 0.000 0.834 121 A HN 0.289 nan 8.150 nan 0.000 0.482 122 L N 0.812 122.008 121.223 -0.045 0.000 2.042 122 L HA -0.046 4.303 4.340 0.016 0.000 0.210 122 L C -0.822 176.068 176.870 0.033 0.000 1.076 122 L CA 2.370 57.218 54.840 0.013 0.000 0.749 122 L CB -1.204 40.924 42.059 0.116 0.000 0.893 122 L HN 0.137 nan 8.230 nan 0.000 0.432 123 P HA -0.120 nan 4.420 nan 0.000 0.215 123 P C 1.612 178.968 177.300 0.093 0.000 1.153 123 P CA 1.856 65.087 63.100 0.218 0.000 0.853 123 P CB -0.410 31.401 31.700 0.186 0.000 0.788 124 G N -1.491 107.257 108.800 -0.086 0.000 2.448 124 G HA2 -0.252 3.718 3.960 0.016 0.000 0.219 124 G HA3 -0.252 3.718 3.960 0.016 0.000 0.219 124 G C 1.070 175.792 174.900 -0.296 0.000 1.127 124 G CA 0.835 45.810 45.100 -0.208 0.000 0.766 124 G HN 0.396 nan 8.290 nan 0.000 0.552 125 H N -0.767 118.231 119.070 -0.120 0.000 2.525 125 H HA 0.288 4.854 4.556 0.017 0.000 0.275 125 H C 2.336 177.536 175.328 -0.213 0.000 0.984 125 H CA 0.142 56.090 56.048 -0.167 0.000 1.264 125 H CB 0.280 29.954 29.762 -0.147 0.000 1.432 125 H HN 0.253 nan 8.280 nan 0.000 0.549 126 L N 0.041 121.177 121.223 -0.145 0.000 2.298 126 L HA -0.020 4.330 4.340 0.016 0.000 0.209 126 L C 2.426 178.995 176.870 -0.502 0.000 1.084 126 L CA 0.225 54.899 54.840 -0.276 0.000 0.816 126 L CB -0.107 41.634 42.059 -0.531 0.000 0.967 126 L HN 0.082 nan 8.230 nan 0.000 0.460 127 K N 1.337 121.488 120.400 -0.416 0.000 2.077 127 K HA -0.209 4.121 4.320 0.016 0.000 0.213 127 K C -0.413 176.049 176.600 -0.231 0.000 1.051 127 K CA 2.109 58.284 56.287 -0.187 0.000 0.929 127 K CB -1.281 31.235 32.500 0.027 0.000 0.715 127 K HN 0.160 nan 8.250 nan 0.000 0.451 128 P HA -0.143 nan 4.420 nan 0.000 0.216 128 P C 1.183 178.236 177.300 -0.412 0.000 1.154 128 P CA 1.426 64.270 63.100 -0.426 0.000 0.865 128 P CB -0.158 31.172 31.700 -0.617 0.000 0.789 129 F N -0.496 119.332 119.950 -0.203 0.000 2.206 129 F HA -0.080 4.456 4.527 0.015 0.000 0.298 129 F C 2.440 178.103 175.800 -0.227 0.000 1.090 129 F CA 0.999 58.859 58.000 -0.234 0.000 1.323 129 F CB -1.356 37.474 39.000 -0.284 0.000 1.028 129 F HN -0.054 nan 8.300 nan 0.000 0.492 130 E N 0.422 120.581 120.200 -0.069 0.000 2.077 130 E HA -0.155 4.205 4.350 0.016 0.000 0.193 130 E C 2.067 178.664 176.600 -0.006 0.000 0.989 130 E CA 2.130 58.522 56.400 -0.013 0.000 0.800 130 E CB -0.583 29.192 29.700 0.124 0.000 0.746 130 E HN 0.239 nan 8.360 nan 0.000 0.452 131 T N 0.966 115.501 114.554 -0.032 0.000 2.708 131 T HA -0.112 4.248 4.350 0.016 0.000 0.266 131 T C 1.856 176.530 174.700 -0.043 0.000 1.037 131 T CA 1.349 63.428 62.100 -0.034 0.000 1.146 131 T CB -0.352 68.482 68.868 -0.056 0.000 0.865 131 T HN 0.121 nan 8.240 nan 0.000 0.435 132 L N 0.418 121.606 121.223 -0.059 0.000 2.013 132 L HA -0.130 4.219 4.340 0.016 0.000 0.212 132 L C 2.519 179.359 176.870 -0.050 0.000 1.073 132 L CA 1.327 56.137 54.840 -0.049 0.000 0.753 132 L CB -0.576 41.461 42.059 -0.036 0.000 0.890 132 L HN 0.282 nan 8.230 nan 0.000 0.432 133 L N -0.561 120.621 121.223 -0.068 0.000 2.083 133 L HA -0.199 4.151 4.340 0.016 0.000 0.209 133 L C 2.783 179.628 176.870 -0.042 0.000 1.083 133 L CA 1.541 56.334 54.840 -0.078 0.000 0.752 133 L CB -0.570 41.419 42.059 -0.117 0.000 0.899 133 L HN 0.408 nan 8.230 nan 0.000 0.433 134 S N -1.086 114.598 115.700 -0.027 0.000 2.507 134 S HA -0.197 4.283 4.470 0.016 0.000 0.235 134 S C 1.596 176.186 174.600 -0.016 0.000 0.988 134 S CA 0.772 58.964 58.200 -0.014 0.000 0.944 134 S CB -0.214 62.983 63.200 -0.004 0.000 0.762 134 S HN 0.533 nan 8.310 nan 0.000 0.526 135 Q N 0.810 120.598 119.800 -0.021 0.000 2.247 135 Q HA 0.300 4.650 4.340 0.016 0.000 0.204 135 Q C 0.011 176.003 176.000 -0.014 0.000 0.872 135 Q CA -0.117 55.675 55.803 -0.017 0.000 0.951 135 Q CB 0.191 28.917 28.738 -0.019 0.000 1.099 135 Q HN 0.656 nan 8.270 nan 0.000 0.501 136 N N 0.961 119.650 118.700 -0.017 0.000 2.746 136 N HA 0.066 4.816 4.740 0.016 0.000 0.250 136 N C -1.000 174.501 175.510 -0.015 0.000 1.146 136 N CA 0.035 53.078 53.050 -0.011 0.000 0.828 136 N CB 0.320 38.801 38.487 -0.010 0.000 1.158 136 N HN 0.050 nan 8.380 nan 0.000 0.519 137 Q N 1.183 120.976 119.800 -0.012 0.000 2.468 137 Q HA -0.191 4.159 4.340 0.016 0.000 0.289 137 Q C 0.735 176.723 176.000 -0.021 0.000 1.299 137 Q CA 0.682 56.476 55.803 -0.016 0.000 0.838 137 Q CB -1.600 27.127 28.738 -0.019 0.000 1.195 137 Q HN 0.981 nan 8.270 nan 0.000 0.456 138 G N -1.322 107.468 108.800 -0.017 0.000 2.212 138 G HA2 -0.189 3.781 3.960 0.016 0.000 0.267 138 G HA3 -0.189 3.781 3.960 0.016 0.000 0.267 138 G C 0.783 175.672 174.900 -0.019 0.000 1.002 138 G CA 0.923 46.014 45.100 -0.015 0.000 0.729 138 G HN 1.711 nan 8.290 nan 0.000 0.517 139 G N -1.333 107.450 108.800 -0.027 0.000 2.147 139 G HA2 -0.271 3.699 3.960 0.016 0.000 0.244 139 G HA3 -0.271 3.699 3.960 0.016 0.000 0.244 139 G C 1.078 175.957 174.900 -0.035 0.000 1.005 139 G CA 1.249 46.330 45.100 -0.032 0.000 0.713 139 G HN 0.729 nan 8.290 nan 0.000 0.515 140 K N -0.477 119.890 120.400 -0.055 0.000 2.262 140 K HA 0.424 4.754 4.320 0.016 0.000 0.200 140 K C 2.233 178.732 176.600 -0.168 0.000 1.049 140 K CA 1.146 57.383 56.287 -0.083 0.000 0.979 140 K CB 0.033 32.494 32.500 -0.065 0.000 0.773 140 K HN 0.637 nan 8.250 nan 0.000 0.474 141 A N 0.713 123.426 122.820 -0.177 0.000 3.909 141 A HA 0.530 4.860 4.320 0.016 0.000 0.180 141 A C 0.226 177.484 177.584 -0.544 0.000 1.812 141 A CA 0.106 51.942 52.037 -0.336 0.000 1.557 141 A CB -0.268 18.666 19.000 -0.110 0.000 1.216 141 A HN 0.029 nan 8.150 nan 0.000 0.386 142 F N -2.682 117.293 119.950 0.041 0.000 2.746 142 F HA 0.459 4.997 4.527 0.017 0.000 0.378 142 F C 1.414 177.215 175.800 0.003 0.000 1.165 142 F CA -0.734 57.317 58.000 0.084 0.000 1.089 142 F CB 0.508 39.512 39.000 0.007 0.000 1.439 142 F HN 0.240 nan 8.300 nan 0.000 0.516 143 I N 0.536 121.216 120.570 0.184 0.000 2.286 143 I HA -0.034 4.146 4.170 0.016 0.000 0.248 143 I C 0.012 176.118 176.117 -0.019 0.000 1.115 143 I CA 1.518 62.781 61.300 -0.061 0.000 1.392 143 I CB -0.088 37.823 38.000 -0.149 0.000 1.065 143 I HN 0.046 nan 8.210 nan 0.000 0.418 144 V N 0.503 120.431 119.914 0.022 0.000 2.524 144 V HA 0.657 4.786 4.120 0.016 0.000 0.297 144 V C 0.258 176.389 176.094 0.061 0.000 1.035 144 V CA -0.080 62.229 62.300 0.015 0.000 0.867 144 V CB 0.799 32.607 31.823 -0.025 0.000 1.004 144 V HN 0.634 nan 8.190 nan 0.000 0.426 145 G N 4.534 113.375 108.800 0.068 0.000 2.642 145 G HA2 -0.172 3.798 3.960 0.016 0.000 0.231 145 G HA3 -0.172 3.798 3.960 0.016 0.000 0.231 145 G C 0.147 175.145 174.900 0.162 0.000 1.338 145 G CA 0.311 45.464 45.100 0.089 0.000 0.883 145 G HN 1.000 nan 8.290 nan 0.000 0.570 146 D N -0.282 120.226 120.400 0.179 0.000 2.431 146 D HA 0.138 4.788 4.640 0.016 0.000 0.213 146 D C 0.160 176.730 176.300 0.450 0.000 1.130 146 D CA 0.255 54.415 54.000 0.267 0.000 0.834 146 D CB 0.340 41.219 40.800 0.131 0.000 0.985 146 D HN 0.412 nan 8.370 nan 0.000 0.504 147 Q N 0.938 120.890 119.800 0.252 0.000 2.337 147 Q HA 0.290 4.640 4.340 0.016 0.000 0.266 147 Q C -0.008 175.601 176.000 -0.651 0.000 1.023 147 Q CA -0.887 54.880 55.803 -0.059 0.000 0.829 147 Q CB 2.810 31.524 28.738 -0.040 0.000 1.306 147 Q HN 0.189 nan 8.270 nan 0.000 0.449 148 I N 2.591 122.380 120.570 -1.302 0.000 2.710 148 I HA -0.002 4.178 4.170 0.016 0.000 0.286 148 I C 0.170 175.912 176.117 -0.625 0.000 1.181 148 I CA 1.130 61.541 61.300 -1.483 0.000 1.430 148 I CB 0.262 37.592 38.000 -1.117 0.000 1.367 148 I HN 0.735 nan 8.210 nan 0.000 0.577 149 S N 6.375 121.760 115.700 -0.525 0.000 2.667 149 S HA 0.388 4.868 4.470 0.016 0.000 0.292 149 S C 0.748 175.219 174.600 -0.215 0.000 1.126 149 S CA -0.682 57.362 58.200 -0.260 0.000 0.881 149 S CB 1.228 64.258 63.200 -0.284 0.000 1.132 149 S HN 0.525 nan 8.310 nan 0.000 0.492 150 F N 0.545 120.424 119.950 -0.119 0.000 2.192 150 F HA 0.084 4.621 4.527 0.017 0.000 0.301 150 F C 2.152 177.906 175.800 -0.077 0.000 1.079 150 F CA 1.086 59.069 58.000 -0.029 0.000 1.303 150 F CB -1.255 37.632 39.000 -0.188 0.000 1.024 150 F HN 0.668 nan 8.300 nan 0.000 0.494 151 A N 0.626 122.678 122.820 -1.280 0.000 1.969 151 A HA -0.152 4.178 4.320 0.016 0.000 0.218 151 A C 2.030 179.354 177.584 -0.432 0.000 1.169 151 A CA 1.731 53.205 52.037 -0.938 0.000 0.635 151 A CB -0.947 17.490 19.000 -0.939 0.000 0.810 151 A HN 0.500 nan 8.150 nan 0.000 0.445 152 D N -1.131 119.041 120.400 -0.380 0.000 2.117 152 D HA -0.143 4.506 4.640 0.016 0.000 0.198 152 D C 1.646 177.799 176.300 -0.245 0.000 0.982 152 D CA 1.396 55.255 54.000 -0.235 0.000 0.828 152 D CB -0.307 40.292 40.800 -0.335 0.000 0.967 152 D HN 0.598 nan 8.370 nan 0.000 0.464 153 Y N 1.411 121.614 120.300 -0.162 0.000 2.224 153 Y HA -0.128 4.431 4.550 0.016 0.000 0.289 153 Y C 2.229 178.046 175.900 -0.138 0.000 1.146 153 Y CA 0.899 58.907 58.100 -0.152 0.000 1.182 153 Y CB -0.733 37.621 38.460 -0.177 0.000 0.983 153 Y HN 0.030 nan 8.280 nan 0.000 0.524 154 N N -0.105 118.589 118.700 -0.010 0.000 2.142 154 N HA -0.180 4.570 4.740 0.016 0.000 0.186 154 N C 1.870 177.314 175.510 -0.111 0.000 1.023 154 N CA 0.773 53.787 53.050 -0.061 0.000 0.852 154 N CB -0.171 38.268 38.487 -0.080 0.000 0.998 154 N HN 0.209 nan 8.380 nan 0.000 0.424 155 L N 1.111 122.234 121.223 -0.168 0.000 2.083 155 L HA -0.064 4.286 4.340 0.016 0.000 0.209 155 L C 2.038 178.844 176.870 -0.107 0.000 1.083 155 L CA 1.180 55.868 54.840 -0.254 0.000 0.752 155 L CB -0.754 41.111 42.059 -0.324 0.000 0.899 155 L HN 0.242 nan 8.230 nan 0.000 0.433 156 L N -0.221 120.998 121.223 -0.008 0.000 2.017 156 L HA -0.213 4.137 4.340 0.016 0.000 0.208 156 L C 2.139 179.006 176.870 -0.005 0.000 1.073 156 L CA 2.305 57.146 54.840 0.003 0.000 0.745 156 L CB -1.008 41.009 42.059 -0.069 0.000 0.894 156 L HN 0.483 nan 8.230 nan 0.000 0.432 157 D N -1.095 119.300 120.400 -0.008 0.000 2.097 157 D HA -0.243 4.407 4.640 0.016 0.000 0.195 157 D C 2.172 178.461 176.300 -0.019 0.000 0.989 157 D CA 1.433 55.436 54.000 0.005 0.000 0.827 157 D CB -0.146 40.656 40.800 0.003 0.000 0.966 157 D HN 0.300 nan 8.370 nan 0.000 0.456 158 L N 0.121 121.315 121.223 -0.049 0.000 2.012 158 L HA -0.107 4.243 4.340 0.016 0.000 0.210 158 L C 2.133 179.044 176.870 0.068 0.000 1.073 158 L CA 1.532 56.356 54.840 -0.026 0.000 0.748 158 L CB -0.421 41.569 42.059 -0.115 0.000 0.891 158 L HN 0.197 nan 8.230 nan 0.000 0.431 159 L N -1.590 119.627 121.223 -0.010 0.000 2.093 159 L HA -0.212 4.138 4.340 0.016 0.000 0.208 159 L C 2.469 179.390 176.870 0.086 0.000 1.085 159 L CA 1.025 55.883 54.840 0.029 0.000 0.755 159 L CB -0.581 41.485 42.059 0.012 0.000 0.904 159 L HN 0.289 nan 8.230 nan 0.000 0.435 160 L N 0.231 121.489 121.223 0.059 0.000 2.027 160 L HA -0.202 4.148 4.340 0.016 0.000 0.206 160 L C 2.583 179.486 176.870 0.057 0.000 1.074 160 L CA 1.443 56.322 54.840 0.066 0.000 0.745 160 L CB -0.464 41.635 42.059 0.068 0.000 0.898 160 L HN 0.334 nan 8.230 nan 0.000 0.433 161 I N -3.386 117.183 120.570 -0.002 0.000 2.493 161 I HA -0.237 3.943 4.170 0.016 0.000 0.254 161 I C 2.093 178.156 176.117 -0.089 0.000 1.160 161 I CA 1.480 62.725 61.300 -0.093 0.000 1.445 161 I CB -0.629 37.174 38.000 -0.327 0.000 1.086 161 I HN 0.205 nan 8.210 nan 0.000 0.433 162 H N 0.845 119.902 119.070 -0.021 0.000 2.502 162 H HA 0.040 4.605 4.556 0.016 0.000 0.283 162 H C 2.188 177.586 175.328 0.116 0.000 1.015 162 H CA 1.103 57.207 56.048 0.094 0.000 1.298 162 H CB 0.043 29.868 29.762 0.104 0.000 1.411 162 H HN 0.463 nan 8.280 nan 0.000 0.556 163 Q N -0.266 119.643 119.800 0.182 0.000 2.172 163 Q HA -0.075 4.274 4.340 0.016 0.000 0.200 163 Q C 2.000 178.070 176.000 0.117 0.000 0.964 163 Q CA 1.156 57.045 55.803 0.142 0.000 0.855 163 Q CB 0.329 29.134 28.738 0.112 0.000 0.918 163 Q HN 0.321 nan 8.270 nan 0.000 0.444 164 V N 0.898 120.873 119.914 0.101 0.000 2.488 164 V HA -0.172 3.958 4.120 0.016 0.000 0.246 164 V C 2.011 178.168 176.094 0.105 0.000 1.046 164 V CA 0.909 63.261 62.300 0.087 0.000 1.053 164 V CB -0.294 31.570 31.823 0.069 0.000 0.679 164 V HN 0.410 nan 8.190 nan 0.000 0.458 165 L N 0.521 121.821 121.223 0.128 0.000 2.072 165 L HA 0.154 4.504 4.340 0.016 0.000 0.205 165 L C 1.119 178.074 176.870 0.141 0.000 1.079 165 L CA 2.146 57.074 54.840 0.145 0.000 0.752 165 L CB -0.476 41.679 42.059 0.161 0.000 0.906 165 L HN 0.368 nan 8.230 nan 0.000 0.436 166 A N 0.931 123.851 122.820 0.166 0.000 2.646 166 A HA 0.580 4.910 4.320 0.016 0.000 0.312 166 A C -2.507 175.158 177.584 0.135 0.000 1.245 166 A CA -1.190 50.938 52.037 0.153 0.000 0.755 166 A CB 0.353 19.470 19.000 0.196 0.000 1.132 166 A HN 0.081 nan 8.150 nan 0.000 0.458 167 P HA 0.262 nan 4.420 nan 0.000 0.262 167 P C 1.175 178.529 177.300 0.089 0.000 1.182 167 P CA 2.154 65.308 63.100 0.090 0.000 0.761 167 P CB 0.767 32.508 31.700 0.069 0.000 0.795 168 G N 2.873 111.728 108.800 0.092 0.000 2.157 168 G HA2 -0.306 3.664 3.960 0.016 0.000 0.248 168 G HA3 -0.306 3.664 3.960 0.016 0.000 0.248 168 G C 1.165 176.135 174.900 0.117 0.000 0.979 168 G CA 0.323 45.475 45.100 0.087 0.000 0.650 168 G HN 0.656 nan 8.290 nan 0.000 0.529 169 A N -0.368 122.542 122.820 0.151 0.000 2.032 169 A HA 0.212 4.542 4.320 0.016 0.000 0.221 169 A C 2.046 179.799 177.584 0.281 0.000 1.165 169 A CA 1.751 53.910 52.037 0.204 0.000 0.645 169 A CB -0.210 18.919 19.000 0.215 0.000 0.807 169 A HN 0.998 nan 8.150 nan 0.000 0.453 170 L N -0.653 120.714 121.223 0.241 0.000 2.741 170 L HA 0.116 4.466 4.340 0.016 0.000 0.237 170 L C 0.654 177.636 176.870 0.187 0.000 1.178 170 L CA -0.274 54.757 54.840 0.319 0.000 0.973 170 L CB -0.015 42.180 42.059 0.228 0.000 1.255 170 L HN 0.131 nan 8.230 nan 0.000 0.498 171 D N 0.843 121.301 120.400 0.095 0.000 2.178 171 D HA -0.136 4.514 4.640 0.016 0.000 0.201 171 D C 1.329 177.582 176.300 -0.079 0.000 0.980 171 D CA 1.249 55.257 54.000 0.013 0.000 0.842 171 D CB 0.123 40.924 40.800 0.002 0.000 0.948 171 D HN 0.261 nan 8.370 nan 0.000 0.472 172 N N -0.309 118.247 118.700 -0.240 0.000 2.251 172 N HA 0.034 4.784 4.740 0.016 0.000 0.217 172 N C -0.663 174.418 175.510 -0.715 0.000 1.124 172 N CA 0.005 52.770 53.050 -0.476 0.000 0.843 172 N CB 0.400 38.521 38.487 -0.610 0.000 1.024 172 N HN 0.062 nan 8.380 nan 0.000 0.501 173 F N 0.898 120.856 119.950 0.013 0.000 2.660 173 F HA 0.348 4.886 4.527 0.018 0.000 0.352 173 F C -1.541 174.270 175.800 0.018 0.000 1.257 173 F CA -2.113 55.895 58.000 0.013 0.000 1.200 173 F CB 1.698 40.712 39.000 0.022 0.000 1.473 173 F HN -0.140 nan 8.300 nan 0.000 0.561 174 P HA -0.175 nan 4.420 nan 0.000 0.215 174 P C 1.615 178.971 177.300 0.093 0.000 1.153 174 P CA 1.532 64.681 63.100 0.082 0.000 0.853 174 P CB 0.630 32.353 31.700 0.038 0.000 0.788 175 L N -1.216 120.066 121.223 0.098 0.000 2.056 175 L HA -0.109 4.241 4.340 0.016 0.000 0.207 175 L C 2.908 179.837 176.870 0.099 0.000 1.078 175 L CA 1.155 56.039 54.840 0.074 0.000 0.749 175 L CB -0.952 41.132 42.059 0.042 0.000 0.901 175 L HN -0.093 nan 8.230 nan 0.000 0.433 176 L N -1.031 120.260 121.223 0.114 0.000 2.109 176 L HA -0.137 4.213 4.340 0.016 0.000 0.207 176 L C 2.738 179.712 176.870 0.173 0.000 1.086 176 L CA 0.763 55.671 54.840 0.114 0.000 0.760 176 L CB -0.359 41.732 42.059 0.053 0.000 0.910 176 L HN 0.174 nan 8.230 nan 0.000 0.437 177 S N 0.035 115.827 115.700 0.153 0.000 2.359 177 S HA -0.200 4.280 4.470 0.016 0.000 0.224 177 S C 2.157 176.813 174.600 0.094 0.000 1.035 177 S CA 1.395 59.667 58.200 0.120 0.000 1.018 177 S CB -0.265 62.996 63.200 0.103 0.000 0.876 177 S HN 0.513 nan 8.310 nan 0.000 0.448 178 A N 0.388 123.261 122.820 0.089 0.000 1.897 178 A HA -0.051 4.279 4.320 0.016 0.000 0.215 178 A C 1.916 179.536 177.584 0.059 0.000 1.181 178 A CA 1.393 53.464 52.037 0.056 0.000 0.620 178 A CB -1.004 18.021 19.000 0.042 0.000 0.821 178 A HN 0.559 nan 8.150 nan 0.000 0.443 179 Y N 0.991 121.270 120.300 -0.035 0.000 2.102 179 Y HA -0.272 4.288 4.550 0.016 0.000 0.280 179 Y C 2.291 178.164 175.900 -0.045 0.000 1.178 179 Y CA 2.257 60.321 58.100 -0.059 0.000 1.146 179 Y CB -0.522 37.904 38.460 -0.056 0.000 0.968 179 Y HN 0.069 nan 8.280 nan 0.000 0.504 180 V N 0.392 120.305 119.914 -0.001 0.000 2.343 180 V HA -0.308 3.821 4.120 0.016 0.000 0.247 180 V C 2.694 178.734 176.094 -0.089 0.000 1.051 180 V CA 1.757 64.009 62.300 -0.081 0.000 1.036 180 V CB -1.634 30.212 31.823 0.038 0.000 0.654 180 V HN 0.592 nan 8.190 nan 0.000 0.451 181 A N 0.155 122.952 122.820 -0.038 0.000 1.858 181 A HA -0.262 4.068 4.320 0.016 0.000 0.216 181 A C 2.407 179.955 177.584 -0.059 0.000 1.190 181 A CA 2.156 54.175 52.037 -0.030 0.000 0.617 181 A CB -0.613 18.383 19.000 -0.007 0.000 0.827 181 A HN 0.479 nan 8.150 nan 0.000 0.443 182 R N -0.726 119.722 120.500 -0.087 0.000 2.103 182 R HA -0.176 4.174 4.340 0.016 0.000 0.234 182 R C 1.994 178.223 176.300 -0.119 0.000 1.132 182 R CA 2.059 58.097 56.100 -0.104 0.000 0.925 182 R CB -0.596 29.621 30.300 -0.138 0.000 0.842 182 R HN 0.367 nan 8.270 nan 0.000 0.430 183 L N 0.834 121.934 121.223 -0.204 0.000 2.079 183 L HA -0.150 4.200 4.340 0.016 0.000 0.210 183 L C 2.523 179.336 176.870 -0.096 0.000 1.081 183 L CA 1.736 56.469 54.840 -0.178 0.000 0.752 183 L CB -0.535 41.317 42.059 -0.344 0.000 0.896 183 L HN 0.177 nan 8.230 nan 0.000 0.433 184 S N -0.869 114.778 115.700 -0.088 0.000 2.447 184 S HA -0.061 4.419 4.470 0.016 0.000 0.233 184 S C 2.017 176.611 174.600 -0.009 0.000 1.006 184 S CA 0.859 59.041 58.200 -0.031 0.000 0.957 184 S CB -0.289 62.900 63.200 -0.019 0.000 0.773 184 S HN 0.490 nan 8.310 nan 0.000 0.507 185 A N 1.257 124.064 122.820 -0.021 0.000 2.169 185 A HA 0.139 4.469 4.320 0.016 0.000 0.212 185 A C 0.966 178.552 177.584 0.004 0.000 1.153 185 A CA 0.003 52.035 52.037 -0.007 0.000 0.756 185 A CB -0.112 18.879 19.000 -0.016 0.000 0.813 185 A HN 0.348 nan 8.150 nan 0.000 0.471 186 R N 0.864 121.367 120.500 0.005 0.000 2.538 186 R HA 0.070 4.420 4.340 0.016 0.000 0.282 186 R C -1.353 174.969 176.300 0.037 0.000 1.009 186 R CA -0.784 55.331 56.100 0.025 0.000 1.063 186 R CB 0.321 30.642 30.300 0.035 0.000 0.945 186 R HN 0.266 nan 8.270 nan 0.000 0.414 187 P HA -0.279 nan 4.420 nan 0.000 0.214 187 P C 0.362 177.697 177.300 0.058 0.000 1.169 187 P CA 1.570 64.696 63.100 0.043 0.000 0.908 187 P CB 0.171 31.894 31.700 0.038 0.000 0.791 188 K N -0.345 120.095 120.400 0.066 0.000 2.026 188 K HA -0.058 4.272 4.320 0.016 0.000 0.208 188 K C 2.478 179.143 176.600 0.110 0.000 1.048 188 K CA 1.078 57.416 56.287 0.084 0.000 0.929 188 K CB -0.980 31.565 32.500 0.075 0.000 0.713 188 K HN 0.307 nan 8.250 nan 0.000 0.439 189 I N 1.122 121.749 120.570 0.095 0.000 2.202 189 I HA -0.266 3.914 4.170 0.016 0.000 0.242 189 I C 2.673 178.863 176.117 0.121 0.000 1.091 189 I CA 1.140 62.505 61.300 0.108 0.000 1.368 189 I CB -0.291 37.756 38.000 0.078 0.000 1.058 189 I HN 0.183 nan 8.210 nan 0.000 0.410 190 K N 1.513 121.959 120.400 0.076 0.000 2.074 190 K HA -0.233 4.097 4.320 0.016 0.000 0.209 190 K C 2.160 178.796 176.600 0.061 0.000 1.048 190 K CA 1.696 58.017 56.287 0.055 0.000 0.926 190 K CB -0.133 32.390 32.500 0.038 0.000 0.713 190 K HN 0.312 nan 8.250 nan 0.000 0.444 191 A N 0.581 123.448 122.820 0.080 0.000 1.902 191 A HA -0.151 4.179 4.320 0.016 0.000 0.217 191 A C 1.986 179.620 177.584 0.083 0.000 1.181 191 A CA 1.320 53.401 52.037 0.073 0.000 0.623 191 A CB -0.778 18.271 19.000 0.081 0.000 0.818 191 A HN 0.529 nan 8.150 nan 0.000 0.443 192 F N 0.668 120.611 119.950 -0.011 0.000 2.075 192 F HA -0.128 4.409 4.527 0.017 0.000 0.297 192 F C 1.887 177.608 175.800 -0.131 0.000 1.113 192 F CA 1.764 59.745 58.000 -0.030 0.000 1.218 192 F CB -0.351 38.636 39.000 -0.023 0.000 0.984 192 F HN 0.129 nan 8.300 nan 0.000 0.472 193 L N 0.051 121.182 121.223 -0.153 0.000 2.187 193 L HA -0.219 4.131 4.340 0.016 0.000 0.213 193 L C 2.315 179.140 176.870 -0.075 0.000 1.100 193 L CA 1.525 56.170 54.840 -0.325 0.000 0.765 193 L CB -0.850 41.160 42.059 -0.082 0.000 0.904 193 L HN 0.357 nan 8.230 nan 0.000 0.437 194 S N -1.961 113.708 115.700 -0.052 0.000 2.556 194 S HA 0.052 4.531 4.470 0.016 0.000 0.216 194 S C 0.915 175.496 174.600 -0.031 0.000 0.970 194 S CA -0.209 57.987 58.200 -0.007 0.000 0.912 194 S CB -0.236 62.967 63.200 0.004 0.000 0.790 194 S HN 0.368 nan 8.310 nan 0.000 0.504 195 S N 2.658 118.300 115.700 -0.098 0.000 2.564 195 S HA 0.295 4.775 4.470 0.016 0.000 0.278 195 S C -1.265 173.291 174.600 -0.073 0.000 1.333 195 S CA -1.024 57.116 58.200 -0.100 0.000 1.048 195 S CB 0.788 63.885 63.200 -0.171 0.000 0.900 195 S HN 0.176 nan 8.310 nan 0.000 0.505 196 P HA -0.155 nan 4.420 nan 0.000 0.218 196 P C 0.994 178.269 177.300 -0.041 0.000 1.148 196 P CA 1.241 64.318 63.100 -0.038 0.000 0.822 196 P CB 0.097 31.780 31.700 -0.029 0.000 0.784 197 E N -1.300 118.872 120.200 -0.048 0.000 2.153 197 E HA -0.215 4.144 4.350 0.016 0.000 0.194 197 E C 2.163 178.750 176.600 -0.021 0.000 0.988 197 E CA 0.949 57.336 56.400 -0.022 0.000 0.811 197 E CB -0.434 29.263 29.700 -0.004 0.000 0.746 197 E HN 0.454 nan 8.360 nan 0.000 0.466 198 H N 0.075 119.016 119.070 -0.215 0.000 2.306 198 H HA -0.012 4.554 4.556 0.016 0.000 0.307 198 H C 2.019 177.278 175.328 -0.115 0.000 1.061 198 H CA 1.351 57.255 56.048 -0.241 0.000 1.359 198 H CB -0.216 29.194 29.762 -0.587 0.000 1.407 198 H HN -0.100 nan 8.280 nan 0.000 0.517 199 V N 1.357 121.199 119.914 -0.120 0.000 2.282 199 V HA -0.345 3.785 4.120 0.016 0.000 0.249 199 V C 1.693 177.709 176.094 -0.130 0.000 1.057 199 V CA 2.477 64.703 62.300 -0.123 0.000 1.032 199 V CB -0.684 31.124 31.823 -0.026 0.000 0.645 199 V HN 0.580 nan 8.190 nan 0.000 0.447 200 N N -0.772 117.875 118.700 -0.088 0.000 2.396 200 N HA -0.072 4.678 4.740 0.016 0.000 0.180 200 N C 1.128 176.600 175.510 -0.063 0.000 1.028 200 N CA -0.037 52.977 53.050 -0.061 0.000 0.893 200 N CB 0.021 38.488 38.487 -0.035 0.000 0.967 200 N HN 0.374 nan 8.380 nan 0.000 0.440 201 R N 2.517 122.965 120.500 -0.086 0.000 2.267 201 R HA 0.157 4.507 4.340 0.016 0.000 0.319 201 R C -2.447 173.806 176.300 -0.077 0.000 1.067 201 R CA -1.603 54.465 56.100 -0.054 0.000 0.936 201 R CB 0.645 30.938 30.300 -0.012 0.000 1.006 201 R HN -0.029 nan 8.270 nan 0.000 0.452 202 P HA -0.011 nan 4.420 nan 0.000 0.272 202 P C 0.543 177.838 177.300 -0.009 0.000 1.223 202 P CA 0.048 63.125 63.100 -0.038 0.000 0.784 202 P CB 0.839 32.520 31.700 -0.032 0.000 0.923 203 I N 1.046 121.610 120.570 -0.011 0.000 2.179 203 I HA -0.207 3.973 4.170 0.016 0.000 0.242 203 I C 1.005 177.169 176.117 0.077 0.000 1.088 203 I CA 1.587 62.911 61.300 0.039 0.000 1.357 203 I CB -0.445 37.581 38.000 0.044 0.000 1.051 203 I HN 0.454 nan 8.210 nan 0.000 0.409 204 N N -0.839 117.869 118.700 0.013 0.000 2.577 204 N HA 0.372 5.122 4.740 0.016 0.000 0.285 204 N C 0.601 176.114 175.510 0.005 0.000 1.309 204 N CA -0.176 52.879 53.050 0.009 0.000 0.798 204 N CB 1.274 39.621 38.487 -0.232 0.000 1.463 204 N HN -0.046 nan 8.380 nan 0.000 0.518 205 G N -0.784 108.081 108.800 0.110 0.000 2.880 205 G HA2 -0.122 3.848 3.960 0.016 0.000 0.209 205 G HA3 -0.122 3.848 3.960 0.016 0.000 0.209 205 G C 0.371 175.285 174.900 0.023 0.000 1.157 205 G CA 0.200 45.328 45.100 0.047 0.000 0.779 205 G HN 0.801 nan 8.290 nan 0.000 0.539 206 N N -1.491 117.194 118.700 -0.024 0.000 2.238 206 N HA 0.308 5.058 4.740 0.016 0.000 0.222 206 N C 1.380 176.796 175.510 -0.158 0.000 1.133 206 N CA 0.236 53.238 53.050 -0.081 0.000 0.854 206 N CB 0.422 38.855 38.487 -0.089 0.000 1.041 206 N HN 0.101 nan 8.380 nan 0.000 0.510 207 G N 0.678 109.387 108.800 -0.153 0.000 2.168 207 G HA2 -0.334 3.636 3.960 0.016 0.000 0.263 207 G HA3 -0.334 3.636 3.960 0.016 0.000 0.263 207 G C -0.243 174.512 174.900 -0.242 0.000 0.977 207 G CA 0.398 45.402 45.100 -0.160 0.000 0.659 207 G HN 0.456 nan 8.290 nan 0.000 0.533 208 K N 0.155 120.343 120.400 -0.353 0.000 2.156 208 K HA 0.694 5.023 4.320 0.016 0.000 0.250 208 K C 0.406 176.765 176.600 -0.401 0.000 0.955 208 K CA -0.395 55.571 56.287 -0.535 0.000 0.855 208 K CB 1.431 33.414 32.500 -0.863 0.000 1.101 208 K HN 0.618 nan 8.250 nan 0.000 0.434 209 Q N 0.000 119.606 119.800 -0.324 0.000 2.315 209 Q HA 0.000 4.350 4.340 0.016 0.000 0.214 209 Q CA 0.000 55.760 55.803 -0.071 0.000 1.022 209 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481