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 3dgg_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVKLQQSGPE LVKPGASVKM ScKASGYTFT SYVMHWVKQK PGQGLEWIGY DATA SEQUENCE INPYNDDTNY NEKFKGKATL TSDKSSSTAY MELSSLTSED SAVYYcARED DATA SEQUENCE YYGSRWGYWG QGTTLTVSSA KTTPPSVYPL APGSXXXXXS MVTLGcLVKG DATA SEQUENCE YFPEPVTVTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVP SSTWPSETVT DATA SEQUENCE cNVAHPASST KVDKKIVPRD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.554 176.600 -0.077 0.000 1.382 1 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 1 E CB 0.000 29.703 29.700 0.005 0.000 0.812 2 V N 4.795 124.579 119.914 -0.215 0.000 2.572 2 V HA 0.360 4.480 4.120 -0.000 0.000 0.291 2 V C 0.330 176.274 176.094 -0.249 0.000 1.039 2 V CA 0.248 62.322 62.300 -0.376 0.000 1.055 2 V CB 1.035 32.187 31.823 -1.119 0.000 0.969 2 V HN 0.617 nan 8.190 nan 0.000 0.482 3 K N 4.955 125.299 120.400 -0.094 0.000 2.513 3 K HA 0.596 4.915 4.320 -0.000 0.000 0.251 3 K C -1.753 174.859 176.600 0.020 0.000 0.939 3 K CA -0.727 55.554 56.287 -0.011 0.000 0.793 3 K CB 1.664 34.163 32.500 -0.002 0.000 1.241 3 K HN 0.601 nan 8.250 nan 0.000 0.431 4 L N 3.749 125.002 121.223 0.049 0.000 2.298 4 L HA 0.382 4.721 4.340 -0.000 0.000 0.284 4 L C -0.670 176.222 176.870 0.037 0.000 1.013 4 L CA -0.941 53.921 54.840 0.037 0.000 0.824 4 L CB 1.686 43.763 42.059 0.029 0.000 1.221 4 L HN 0.567 nan 8.230 nan 0.000 0.418 5 Q N 3.346 123.152 119.800 0.010 0.000 2.368 5 Q HA 0.315 4.655 4.340 -0.000 0.000 0.263 5 Q C -0.922 175.085 176.000 0.013 0.000 1.009 5 Q CA -0.223 55.590 55.803 0.016 0.000 0.818 5 Q CB 1.346 30.084 28.738 0.000 0.000 1.239 5 Q HN 0.483 nan 8.270 nan 0.000 0.464 6 Q N 1.129 120.952 119.800 0.040 0.000 2.260 6 Q HA 0.468 4.808 4.340 -0.000 0.000 0.238 6 Q C -0.165 175.871 176.000 0.060 0.000 0.948 6 Q CA -0.555 55.284 55.803 0.061 0.000 0.895 6 Q CB 1.199 29.992 28.738 0.091 0.000 1.218 6 Q HN 0.833 nan 8.270 nan 0.000 0.470 7 S N -0.120 115.626 115.700 0.076 0.000 2.600 7 S HA 0.378 4.848 4.470 -0.000 0.000 0.265 7 S C 0.502 175.140 174.600 0.063 0.000 1.325 7 S CA -0.611 57.627 58.200 0.064 0.000 1.002 7 S CB 0.653 63.897 63.200 0.074 0.000 0.921 7 S HN 0.708 nan 8.310 nan 0.000 0.554 8 G N 0.680 109.509 108.800 0.049 0.000 2.653 8 G HA2 0.476 4.436 3.960 -0.000 0.000 0.265 8 G HA3 0.476 4.436 3.960 -0.000 0.000 0.265 8 G C -2.501 172.428 174.900 0.048 0.000 1.237 8 G CA -1.454 43.671 45.100 0.042 0.000 0.946 8 G HN 0.648 nan 8.290 nan 0.000 0.522 9 P HA 0.163 nan 4.420 nan 0.000 0.269 9 P C -0.700 176.629 177.300 0.049 0.000 1.215 9 P CA 0.278 63.404 63.100 0.044 0.000 0.780 9 P CB 1.015 32.730 31.700 0.025 0.000 0.898 10 E N 0.542 120.780 120.200 0.064 0.000 2.272 10 E HA 0.499 4.849 4.350 -0.000 0.000 0.269 10 E C -1.240 175.410 176.600 0.084 0.000 0.877 10 E CA -0.862 55.577 56.400 0.066 0.000 0.755 10 E CB 1.793 31.530 29.700 0.061 0.000 1.192 10 E HN 0.204 nan 8.360 nan 0.000 0.422 11 L N 4.358 125.634 121.223 0.089 0.000 2.349 11 L HA 0.596 4.936 4.340 -0.000 0.000 0.278 11 L C -1.252 175.687 176.870 0.115 0.000 0.996 11 L CA -0.788 54.129 54.840 0.129 0.000 0.825 11 L CB 1.490 43.642 42.059 0.154 0.000 1.243 11 L HN 0.422 nan 8.230 nan 0.000 0.412 12 V N 1.749 121.731 119.914 0.113 0.000 3.130 12 V HA 0.723 4.843 4.120 -0.000 0.000 0.310 12 V C -0.557 175.578 176.094 0.069 0.000 1.158 12 V CA -0.980 61.367 62.300 0.077 0.000 1.029 12 V CB 1.990 33.845 31.823 0.054 0.000 1.057 12 V HN 0.635 nan 8.190 nan 0.000 0.436 13 K N 1.515 121.939 120.400 0.040 0.000 2.126 13 K HA 0.541 4.861 4.320 -0.000 0.000 0.257 13 K C -2.679 173.930 176.600 0.015 0.000 1.007 13 K CA -2.077 54.222 56.287 0.020 0.000 0.928 13 K CB 0.777 33.281 32.500 0.005 0.000 1.013 13 K HN 0.562 nan 8.250 nan 0.000 0.473 14 P HA 0.034 nan 4.420 nan 0.000 0.268 14 P C 0.675 177.973 177.300 -0.003 0.000 1.204 14 P CA 0.644 63.745 63.100 0.002 0.000 0.768 14 P CB 0.458 32.153 31.700 -0.008 0.000 0.842 15 G N 1.243 110.041 108.800 -0.004 0.000 2.284 15 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.230 15 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.230 15 G C 0.543 175.438 174.900 -0.007 0.000 1.021 15 G CA 0.088 45.184 45.100 -0.008 0.000 0.619 15 G HN 0.841 nan 8.290 nan 0.000 0.510 16 A N 0.178 122.997 122.820 -0.002 0.000 2.346 16 A HA 0.786 5.106 4.320 -0.000 0.000 0.255 16 A C 0.934 178.513 177.584 -0.008 0.000 1.113 16 A CA 1.319 53.354 52.037 -0.002 0.000 0.798 16 A CB 0.390 19.394 19.000 0.007 0.000 1.073 16 A HN 2.111 nan 8.150 nan 0.000 0.502 17 S N -1.874 113.819 115.700 -0.012 0.000 2.671 17 S HA 0.782 5.251 4.470 -0.000 0.000 0.299 17 S C -0.809 173.777 174.600 -0.024 0.000 1.116 17 S CA -0.361 57.825 58.200 -0.023 0.000 0.912 17 S CB 1.398 64.579 63.200 -0.032 0.000 1.130 17 S HN 1.798 nan 8.310 nan 0.000 0.501 18 V N 0.094 119.983 119.914 -0.041 0.000 3.147 18 V HA 0.724 4.844 4.120 -0.000 0.000 0.306 18 V C -1.769 174.288 176.094 -0.061 0.000 1.209 18 V CA -0.760 61.516 62.300 -0.039 0.000 1.023 18 V CB 2.392 34.196 31.823 -0.032 0.000 1.059 18 V HN 1.092 nan 8.190 nan 0.000 0.435 19 K N 5.074 125.454 120.400 -0.034 0.000 2.535 19 K HA 0.658 4.978 4.320 -0.000 0.000 0.253 19 K C -0.941 175.679 176.600 0.034 0.000 0.953 19 K CA -0.504 55.771 56.287 -0.019 0.000 0.863 19 K CB 1.376 33.875 32.500 -0.001 0.000 1.111 19 K HN 0.726 nan 8.250 nan 0.000 0.431 20 M N 2.113 121.704 119.600 -0.015 0.000 2.367 20 M HA 0.313 4.793 4.480 -0.000 0.000 0.339 20 M C 0.011 176.389 176.300 0.130 0.000 1.177 20 M CA -0.710 54.619 55.300 0.048 0.000 1.068 20 M CB 1.801 34.408 32.600 0.012 0.000 1.602 20 M HN 0.583 nan 8.290 nan 0.000 0.457 21 S N 0.734 116.524 115.700 0.150 0.000 2.566 21 S HA 0.696 5.166 4.470 -0.000 0.000 0.298 21 S C -1.065 173.594 174.600 0.099 0.000 1.083 21 S CA -0.871 57.323 58.200 -0.010 0.000 0.978 21 S CB 2.054 65.171 63.200 -0.137 0.000 1.073 21 S HN 0.915 nan 8.310 nan 0.000 0.491 22 c N 2.980 121.579 118.600 -0.002 0.000 2.547 22 c HA 0.597 5.167 4.570 -0.000 0.000 0.327 22 c C -0.472 173.561 174.090 -0.095 0.000 1.076 22 c CA -0.518 55.794 56.329 -0.028 0.000 1.390 22 c CB -0.458 41.982 42.510 -0.116 0.000 1.918 22 c HN 1.057 nan 8.230 nan 0.000 0.438 23 K N 3.977 124.315 120.400 -0.103 0.000 2.227 23 K HA 0.720 5.040 4.320 -0.000 0.000 0.280 23 K C -0.026 176.513 176.600 -0.102 0.000 1.041 23 K CA -0.031 56.170 56.287 -0.144 0.000 0.905 23 K CB 1.171 33.594 32.500 -0.128 0.000 1.068 23 K HN 0.827 nan 8.250 nan 0.000 0.470 24 A N 2.441 125.174 122.820 -0.145 0.000 2.320 24 A HA 0.677 4.996 4.320 -0.000 0.000 0.334 24 A C -0.953 176.509 177.584 -0.203 0.000 1.147 24 A CA -0.551 51.433 52.037 -0.088 0.000 0.820 24 A CB 1.116 20.147 19.000 0.052 0.000 1.218 24 A HN 0.778 nan 8.150 nan 0.000 0.482 25 S N -0.553 115.048 115.700 -0.165 0.000 2.547 25 S HA 0.675 5.145 4.470 -0.000 0.000 0.270 25 S C 0.218 174.753 174.600 -0.109 0.000 1.150 25 S CA 0.143 58.238 58.200 -0.175 0.000 0.850 25 S CB 1.050 64.185 63.200 -0.108 0.000 1.118 25 S HN 2.653 nan 8.310 nan 0.000 0.461 26 G N 0.312 109.052 108.800 -0.100 0.000 2.141 26 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.242 26 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.242 26 G C -0.340 174.599 174.900 0.066 0.000 0.982 26 G CA 0.841 45.927 45.100 -0.024 0.000 0.662 26 G HN 2.203 nan 8.290 nan 0.000 0.527 27 Y N -2.873 117.384 120.300 -0.070 0.000 2.713 27 Y HA 0.682 5.232 4.550 -0.000 0.000 0.335 27 Y C -0.107 175.836 175.900 0.072 0.000 1.222 27 Y CA -0.864 57.216 58.100 -0.034 0.000 1.061 27 Y CB 0.303 38.654 38.460 -0.183 0.000 1.314 27 Y HN 0.150 nan 8.280 nan 0.000 0.453 28 T N 3.758 118.493 114.554 0.302 0.000 2.775 28 T HA 0.064 4.414 4.350 -0.000 0.000 0.287 28 T C 0.547 175.442 174.700 0.325 0.000 0.909 28 T CA 0.000 62.244 62.100 0.239 0.000 1.081 28 T CB -0.327 68.697 68.868 0.258 0.000 0.891 28 T HN 0.622 nan 8.240 nan 0.000 0.544 29 F N 3.977 123.869 119.950 -0.096 0.000 2.120 29 F HA -0.217 4.310 4.527 -0.000 0.000 0.300 29 F C 2.538 178.461 175.800 0.205 0.000 1.095 29 F CA 2.104 60.060 58.000 -0.072 0.000 1.249 29 F CB -0.543 38.364 39.000 -0.155 0.000 0.995 29 F HN 0.602 nan 8.300 nan 0.000 0.480 30 T N -3.613 111.017 114.554 0.127 0.000 3.085 30 T HA -0.026 4.324 4.350 -0.000 0.000 0.263 30 T C 1.810 176.579 174.700 0.115 0.000 1.127 30 T CA 1.005 63.145 62.100 0.068 0.000 1.103 30 T CB -0.523 68.466 68.868 0.201 0.000 0.921 30 T HN 0.193 nan 8.240 nan 0.000 0.510 31 S N 0.318 116.121 115.700 0.171 0.000 2.603 31 S HA 0.272 4.742 4.470 -0.000 0.000 0.220 31 S C -0.686 173.756 174.600 -0.262 0.000 0.967 31 S CA -0.311 57.909 58.200 0.032 0.000 0.920 31 S CB -0.285 62.959 63.200 0.074 0.000 0.773 31 S HN 0.639 nan 8.310 nan 0.000 0.529 32 Y N -0.087 120.162 120.300 -0.086 0.000 2.457 32 Y HA 0.441 4.991 4.550 -0.000 0.000 0.343 32 Y C -0.101 175.615 175.900 -0.306 0.000 0.994 32 Y CA -1.119 56.818 58.100 -0.272 0.000 1.031 32 Y CB 1.033 39.322 38.460 -0.285 0.000 1.246 32 Y HN -0.265 nan 8.280 nan 0.000 0.449 33 V N 4.340 124.110 119.914 -0.241 0.000 2.715 33 V HA 0.128 4.247 4.120 -0.000 0.000 0.299 33 V C -0.034 175.869 176.094 -0.319 0.000 1.054 33 V CA -0.147 61.976 62.300 -0.295 0.000 1.077 33 V CB 0.980 32.525 31.823 -0.463 0.000 0.972 33 V HN 0.696 nan 8.190 nan 0.000 0.484 34 M N 5.320 124.744 119.600 -0.293 0.000 2.227 34 M HA 0.446 4.926 4.480 -0.000 0.000 0.335 34 M C -0.533 175.537 176.300 -0.383 0.000 1.053 34 M CA 0.056 55.164 55.300 -0.320 0.000 0.973 34 M CB 0.822 33.317 32.600 -0.175 0.000 1.623 34 M HN 0.663 nan 8.290 nan 0.000 0.434 35 H N 2.503 121.282 119.070 -0.484 0.000 2.525 35 H HA 0.403 4.959 4.556 -0.000 0.000 0.340 35 H C -1.424 173.669 175.328 -0.393 0.000 1.168 35 H CA -0.043 55.800 56.048 -0.340 0.000 1.247 35 H CB 1.101 30.360 29.762 -0.839 0.000 1.568 35 H HN 0.704 nan 8.280 nan 0.000 0.536 36 W N 0.684 122.031 121.300 0.079 0.000 2.736 36 W HA 0.493 5.152 4.660 -0.000 0.000 0.335 36 W C -0.879 175.757 176.519 0.196 0.000 1.059 36 W CA -0.446 56.946 57.345 0.079 0.000 1.226 36 W CB 1.616 31.066 29.460 -0.017 0.000 1.416 36 W HN 0.138 nan 8.180 nan 0.000 0.505 37 V N 2.419 122.649 119.914 0.528 0.000 2.841 37 V HA 0.430 4.550 4.120 -0.000 0.000 0.310 37 V C -0.749 175.645 176.094 0.501 0.000 1.090 37 V CA -1.576 61.041 62.300 0.528 0.000 0.930 37 V CB 2.041 34.239 31.823 0.625 0.000 1.014 37 V HN 0.421 nan 8.190 nan 0.000 0.425 38 K N 3.285 123.902 120.400 0.363 0.000 2.244 38 K HA 0.636 4.956 4.320 -0.000 0.000 0.260 38 K C -0.839 175.846 176.600 0.143 0.000 0.951 38 K CA -0.519 55.844 56.287 0.127 0.000 0.826 38 K CB 1.575 34.206 32.500 0.217 0.000 1.108 38 K HN 0.765 nan 8.250 nan 0.000 0.433 39 Q N 4.351 124.177 119.800 0.043 0.000 2.320 39 Q HA 0.236 4.576 4.340 -0.000 0.000 0.268 39 Q C -1.262 174.746 176.000 0.014 0.000 1.023 39 Q CA -0.730 55.139 55.803 0.110 0.000 0.744 39 Q CB 1.348 30.243 28.738 0.262 0.000 1.246 39 Q HN 0.488 nan 8.270 nan 0.000 0.462 40 K N 3.808 124.228 120.400 0.033 0.000 2.202 40 K HA 0.291 4.611 4.320 -0.000 0.000 0.264 40 K C -2.355 174.276 176.600 0.051 0.000 1.010 40 K CA -1.716 54.589 56.287 0.030 0.000 0.940 40 K CB 0.498 33.026 32.500 0.047 0.000 0.983 40 K HN 0.451 nan 8.250 nan 0.000 0.475 41 P HA -0.128 nan 4.420 nan 0.000 0.259 41 P C 0.379 177.716 177.300 0.061 0.000 1.163 41 P CA 1.078 64.216 63.100 0.064 0.000 0.760 41 P CB 0.183 31.928 31.700 0.076 0.000 0.762 42 G N 1.326 110.161 108.800 0.058 0.000 2.180 42 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.263 42 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.263 42 G C 0.216 175.145 174.900 0.047 0.000 0.989 42 G CA 0.071 45.201 45.100 0.050 0.000 0.692 42 G HN 0.535 nan 8.290 nan 0.000 0.526 43 Q N -0.736 119.096 119.800 0.054 0.000 2.486 43 Q HA 0.676 5.016 4.340 -0.000 0.000 0.274 43 Q C 0.968 177.005 176.000 0.061 0.000 1.076 43 Q CA -0.028 55.808 55.803 0.055 0.000 0.872 43 Q CB 1.121 29.895 28.738 0.060 0.000 1.383 43 Q HN 0.397 nan 8.270 nan 0.000 0.478 44 G N -0.184 108.655 108.800 0.065 0.000 2.553 44 G HA2 0.497 4.457 3.960 -0.000 0.000 0.278 44 G HA3 0.497 4.457 3.960 -0.000 0.000 0.278 44 G C -0.651 174.313 174.900 0.106 0.000 1.349 44 G CA -0.501 44.640 45.100 0.069 0.000 1.037 44 G HN 0.331 nan 8.290 nan 0.000 0.508 45 L N -0.100 121.194 121.223 0.119 0.000 2.295 45 L HA 0.450 4.790 4.340 -0.000 0.000 0.285 45 L C 0.150 177.154 176.870 0.224 0.000 1.035 45 L CA -0.357 54.596 54.840 0.189 0.000 0.806 45 L CB 1.719 43.890 42.059 0.186 0.000 1.214 45 L HN 0.559 nan 8.230 nan 0.000 0.426 46 E N 2.529 122.898 120.200 0.282 0.000 2.176 46 E HA 0.144 4.493 4.350 -0.000 0.000 0.267 46 E C -1.497 175.349 176.600 0.410 0.000 0.893 46 E CA -0.865 55.729 56.400 0.322 0.000 0.761 46 E CB 1.322 31.209 29.700 0.311 0.000 1.133 46 E HN 0.489 nan 8.360 nan 0.000 0.409 47 W N 7.273 128.717 121.300 0.240 0.000 2.253 47 W HA 0.098 4.758 4.660 -0.000 0.000 0.322 47 W C -0.053 176.575 176.519 0.182 0.000 1.342 47 W CA -0.346 57.156 57.345 0.263 0.000 1.218 47 W CB 0.478 30.101 29.460 0.271 0.000 1.205 47 W HN 0.606 nan 8.180 nan 0.000 0.551 48 I N 4.501 124.832 120.570 -0.398 0.000 2.512 48 I HA 0.383 4.553 4.170 -0.000 0.000 0.247 48 I C 1.370 176.831 176.117 -1.093 0.000 1.094 48 I CA 1.266 62.124 61.300 -0.735 0.000 1.427 48 I CB -1.579 36.083 38.000 -0.563 0.000 1.149 48 I HN 0.567 nan 8.210 nan 0.000 0.438 49 G N -0.046 108.048 108.800 -1.177 0.000 2.324 49 G HA2 0.359 4.318 3.960 -0.000 0.000 0.293 49 G HA3 0.359 4.318 3.960 -0.000 0.000 0.293 49 G C -2.014 172.849 174.900 -0.061 0.000 1.297 49 G CA -0.397 44.153 45.100 -0.916 0.000 0.853 49 G HN 0.182 nan 8.290 nan 0.000 0.535 50 Y N -1.097 119.119 120.300 -0.140 0.000 2.581 50 Y HA 0.874 5.423 4.550 -0.000 0.000 0.345 50 Y C -1.047 174.737 175.900 -0.194 0.000 1.036 50 Y CA -1.871 56.123 58.100 -0.176 0.000 1.042 50 Y CB 1.843 40.040 38.460 -0.438 0.000 1.289 50 Y HN 0.788 nan 8.280 nan 0.000 0.471 51 I N 3.060 123.675 120.570 0.074 0.000 2.509 51 I HA 0.428 4.598 4.170 -0.000 0.000 0.293 51 I C -1.304 174.913 176.117 0.167 0.000 1.020 51 I CA -0.813 60.525 61.300 0.063 0.000 1.088 51 I CB 1.436 39.476 38.000 0.067 0.000 1.267 51 I HN 0.826 nan 8.210 nan 0.000 0.430 52 N N 9.191 128.005 118.700 0.190 0.000 2.500 52 N HA 0.352 5.091 4.740 -0.000 0.000 0.236 52 N C -1.960 173.592 175.510 0.070 0.000 1.022 52 N CA -2.437 50.682 53.050 0.115 0.000 0.935 52 N CB 1.448 40.045 38.487 0.184 0.000 1.147 52 N HN 0.369 nan 8.380 nan 0.000 0.512 53 P HA -0.155 nan 4.420 nan 0.000 0.225 53 P C 1.148 178.488 177.300 0.066 0.000 1.148 53 P CA 0.846 63.931 63.100 -0.025 0.000 0.779 53 P CB 0.096 31.579 31.700 -0.361 0.000 0.780 54 Y N 2.958 123.238 120.300 -0.032 0.000 2.181 54 Y HA -0.221 4.328 4.550 -0.000 0.000 0.288 54 Y C 1.335 177.251 175.900 0.026 0.000 1.146 54 Y CA 2.251 60.354 58.100 0.005 0.000 1.164 54 Y CB -0.252 38.209 38.460 0.001 0.000 0.982 54 Y HN 0.061 nan 8.280 nan 0.000 0.515 55 N N -2.587 116.147 118.700 0.057 0.000 2.143 55 N HA 0.083 4.823 4.740 -0.000 0.000 0.229 55 N C -0.624 174.904 175.510 0.030 0.000 1.294 55 N CA 0.608 53.647 53.050 -0.017 0.000 0.883 55 N CB 0.040 38.566 38.487 0.065 0.000 1.148 55 N HN 0.155 nan 8.380 nan 0.000 0.511 56 D N -0.579 119.853 120.400 0.054 0.000 3.059 56 D HA -0.162 4.478 4.640 -0.000 0.000 0.220 56 D C -1.046 175.284 176.300 0.050 0.000 1.169 56 D CA 1.197 55.230 54.000 0.055 0.000 0.902 56 D CB -1.322 39.502 40.800 0.041 0.000 1.116 56 D HN 0.420 nan 8.370 nan 0.000 0.417 57 D N 0.303 120.745 120.400 0.071 0.000 2.372 57 D HA 0.390 5.030 4.640 -0.000 0.000 0.243 57 D C 0.963 177.248 176.300 -0.025 0.000 1.121 57 D CA 0.413 54.448 54.000 0.057 0.000 0.898 57 D CB 0.876 41.745 40.800 0.115 0.000 1.202 57 D HN 0.229 nan 8.370 nan 0.000 0.428 58 T N -0.939 113.531 114.554 -0.140 0.000 2.906 58 T HA 0.593 4.943 4.350 -0.000 0.000 0.295 58 T C -0.550 173.817 174.700 -0.555 0.000 1.075 58 T CA -1.048 60.795 62.100 -0.429 0.000 1.005 58 T CB 1.886 70.602 68.868 -0.254 0.000 1.136 58 T HN 0.352 nan 8.240 nan 0.000 0.498 59 N N -0.073 118.040 118.700 -0.978 0.000 2.329 59 N HA 0.530 5.270 4.740 -0.000 0.000 0.282 59 N C -2.005 173.146 175.510 -0.599 0.000 1.198 59 N CA -0.728 52.035 53.050 -0.477 0.000 0.790 59 N CB 2.204 40.583 38.487 -0.180 0.000 1.579 59 N HN 0.672 nan 8.380 nan 0.000 0.475 60 Y N 0.445 120.615 120.300 -0.216 0.000 2.477 60 Y HA 0.268 4.818 4.550 -0.000 0.000 0.347 60 Y C 0.009 175.699 175.900 -0.349 0.000 0.981 60 Y CA -0.959 56.917 58.100 -0.373 0.000 1.033 60 Y CB 1.400 39.731 38.460 -0.215 0.000 1.245 60 Y HN 0.507 nan 8.280 nan 0.000 0.455 61 N N 2.018 120.432 118.700 -0.477 0.000 2.438 61 N HA -0.034 4.706 4.740 -0.000 0.000 0.267 61 N C 0.651 176.237 175.510 0.126 0.000 1.222 61 N CA 0.418 53.418 53.050 -0.085 0.000 0.930 61 N CB 0.978 39.422 38.487 -0.072 0.000 1.083 61 N HN 0.733 nan 8.380 nan 0.000 0.476 62 E N 2.918 123.219 120.200 0.169 0.000 2.274 62 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 62 E C 0.771 177.458 176.600 0.145 0.000 0.996 62 E CA 1.161 57.646 56.400 0.142 0.000 0.840 62 E CB 0.223 29.997 29.700 0.123 0.000 0.772 62 E HN 0.602 nan 8.360 nan 0.000 0.491 63 K N -0.680 119.826 120.400 0.176 0.000 2.365 63 K HA 0.004 4.324 4.320 -0.000 0.000 0.197 63 K C 0.254 176.959 176.600 0.176 0.000 1.042 63 K CA -0.207 56.173 56.287 0.156 0.000 0.987 63 K CB -0.036 32.563 32.500 0.164 0.000 0.779 63 K HN 0.103 nan 8.250 nan 0.000 0.484 64 F N 2.389 122.379 119.950 0.066 0.000 2.578 64 F HA -0.092 4.435 4.527 -0.000 0.000 0.376 64 F C 1.075 176.902 175.800 0.043 0.000 1.085 64 F CA 0.210 58.247 58.000 0.062 0.000 1.260 64 F CB 0.703 39.732 39.000 0.048 0.000 1.095 64 F HN -0.222 nan 8.300 nan 0.000 0.573 65 K N 4.569 124.596 120.400 -0.622 0.000 2.314 65 K HA 0.153 4.473 4.320 -0.000 0.000 0.198 65 K C 1.018 177.299 176.600 -0.532 0.000 1.045 65 K CA 0.566 56.596 56.287 -0.428 0.000 0.988 65 K CB -0.263 32.072 32.500 -0.275 0.000 0.783 65 K HN 0.745 nan 8.250 nan 0.000 0.484 66 G N 1.350 109.489 108.800 -1.102 0.000 2.651 66 G HA2 0.088 4.048 3.960 -0.000 0.000 0.260 66 G HA3 0.088 4.048 3.960 -0.000 0.000 0.260 66 G C -0.519 174.344 174.900 -0.061 0.000 1.216 66 G CA -0.442 44.353 45.100 -0.508 0.000 0.913 66 G HN -0.009 nan 8.290 nan 0.000 0.535 67 K N 0.927 121.356 120.400 0.049 0.000 2.296 67 K HA 0.457 4.777 4.320 -0.000 0.000 0.257 67 K C -0.162 176.486 176.600 0.081 0.000 1.088 67 K CA -0.156 56.160 56.287 0.048 0.000 0.980 67 K CB 1.247 33.736 32.500 -0.018 0.000 1.430 67 K HN 0.480 nan 8.250 nan 0.000 0.441 68 A N 2.118 125.016 122.820 0.130 0.000 2.312 68 A HA 0.594 4.914 4.320 -0.000 0.000 0.326 68 A C -0.318 177.270 177.584 0.006 0.000 1.172 68 A CA -0.406 51.667 52.037 0.060 0.000 0.821 68 A CB 0.965 19.994 19.000 0.049 0.000 1.166 68 A HN 0.446 nan 8.150 nan 0.000 0.493 69 T N 2.875 117.420 114.554 -0.014 0.000 2.881 69 T HA 0.496 4.846 4.350 -0.000 0.000 0.291 69 T C -0.640 174.050 174.700 -0.018 0.000 0.990 69 T CA -0.197 61.922 62.100 0.030 0.000 0.976 69 T CB 0.612 69.460 68.868 -0.034 0.000 0.970 69 T HN 0.472 nan 8.240 nan 0.000 0.438 70 L N 4.032 125.284 121.223 0.049 0.000 2.282 70 L HA 0.725 5.064 4.340 -0.000 0.000 0.288 70 L C 0.745 177.625 176.870 0.017 0.000 1.033 70 L CA -0.668 54.119 54.840 -0.087 0.000 0.807 70 L CB 1.384 43.319 42.059 -0.207 0.000 1.209 70 L HN 0.784 nan 8.230 nan 0.000 0.423 71 T N -0.800 113.801 114.554 0.078 0.000 2.838 71 T HA 0.811 5.161 4.350 -0.000 0.000 0.292 71 T C -0.411 174.454 174.700 0.276 0.000 1.113 71 T CA -0.736 61.447 62.100 0.137 0.000 1.008 71 T CB 2.089 71.005 68.868 0.080 0.000 1.259 71 T HN 0.608 nan 8.240 nan 0.000 0.520 72 S N -0.555 115.315 115.700 0.283 0.000 2.570 72 S HA 0.628 5.098 4.470 -0.000 0.000 0.270 72 S C -2.078 172.720 174.600 0.329 0.000 1.149 72 S CA -0.867 57.568 58.200 0.391 0.000 0.837 72 S CB 2.151 65.592 63.200 0.401 0.000 1.124 72 S HN 1.004 nan 8.310 nan 0.000 0.465 73 D N 0.299 120.899 120.400 0.333 0.000 2.549 73 D HA 0.340 4.980 4.640 -0.000 0.000 0.251 73 D C 0.442 176.812 176.300 0.117 0.000 1.153 73 D CA -0.461 53.657 54.000 0.198 0.000 0.861 73 D CB 1.577 42.491 40.800 0.190 0.000 1.207 73 D HN 0.593 nan 8.370 nan 0.000 0.543 74 K N 0.928 121.428 120.400 0.166 0.000 2.032 74 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 74 K C 2.136 178.739 176.600 0.005 0.000 1.048 74 K CA 1.802 58.193 56.287 0.174 0.000 0.927 74 K CB 0.015 32.612 32.500 0.163 0.000 0.712 74 K HN 0.446 nan 8.250 nan 0.000 0.441 75 S N 0.838 116.536 115.700 -0.003 0.000 2.368 75 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 75 S C 1.993 176.539 174.600 -0.090 0.000 1.030 75 S CA 1.632 59.812 58.200 -0.032 0.000 0.999 75 S CB -0.400 62.793 63.200 -0.012 0.000 0.844 75 S HN 0.309 nan 8.310 nan 0.000 0.459 76 S N 0.103 115.733 115.700 -0.117 0.000 2.556 76 S HA 0.316 4.785 4.470 -0.000 0.000 0.216 76 S C 0.568 174.957 174.600 -0.351 0.000 0.970 76 S CA 0.216 58.319 58.200 -0.161 0.000 0.912 76 S CB -0.531 62.627 63.200 -0.070 0.000 0.790 76 S HN 0.475 nan 8.310 nan 0.000 0.504 77 S N 1.249 116.587 115.700 -0.603 0.000 3.559 77 S HA -0.125 4.345 4.470 -0.000 0.000 0.369 77 S C -0.082 173.741 174.600 -1.295 0.000 0.987 77 S CA 1.008 58.359 58.200 -1.415 0.000 1.187 77 S CB -2.145 60.542 63.200 -0.855 0.000 0.914 77 S HN 0.805 nan 8.310 nan 0.000 0.480 78 T N 1.292 115.357 114.554 -0.816 0.000 2.824 78 T HA 0.715 5.065 4.350 -0.000 0.000 0.282 78 T C 0.041 174.667 174.700 -0.123 0.000 0.993 78 T CA -0.036 61.810 62.100 -0.422 0.000 0.967 78 T CB 1.927 70.547 68.868 -0.413 0.000 0.960 78 T HN 0.526 nan 8.240 nan 0.000 0.441 79 A N 2.805 125.638 122.820 0.022 0.000 2.312 79 A HA 0.811 5.131 4.320 -0.000 0.000 0.326 79 A C -1.439 176.208 177.584 0.105 0.000 1.172 79 A CA -0.605 51.584 52.037 0.254 0.000 0.821 79 A CB 0.499 19.742 19.000 0.407 0.000 1.166 79 A HN 0.822 nan 8.150 nan 0.000 0.493 80 Y N 0.394 120.863 120.300 0.282 0.000 2.425 80 Y HA 0.599 5.149 4.550 -0.000 0.000 0.344 80 Y C 0.028 175.754 175.900 -0.291 0.000 0.969 80 Y CA -0.469 57.668 58.100 0.062 0.000 1.052 80 Y CB 2.381 40.843 38.460 0.004 0.000 1.215 80 Y HN 0.721 nan 8.280 nan 0.000 0.451 81 M N 3.300 122.588 119.600 -0.522 0.000 2.253 81 M HA 0.400 4.880 4.480 -0.000 0.000 0.314 81 M C -1.352 174.718 176.300 -0.384 0.000 1.019 81 M CA -0.422 54.416 55.300 -0.771 0.000 0.932 81 M CB 1.256 32.926 32.600 -1.551 0.000 1.606 81 M HN 0.587 nan 8.290 nan 0.000 0.430 82 E N 5.271 125.317 120.200 -0.256 0.000 2.166 82 E HA 0.488 4.838 4.350 -0.000 0.000 0.275 82 E C -1.876 174.631 176.600 -0.155 0.000 0.941 82 E CA -0.402 55.901 56.400 -0.162 0.000 0.784 82 E CB 1.623 31.259 29.700 -0.107 0.000 1.115 82 E HN 0.790 nan 8.360 nan 0.000 0.399 83 L N 2.520 123.661 121.223 -0.136 0.000 2.349 83 L HA 0.382 4.722 4.340 -0.000 0.000 0.278 83 L C -0.147 176.690 176.870 -0.055 0.000 0.996 83 L CA -0.480 54.306 54.840 -0.090 0.000 0.825 83 L CB 1.976 43.957 42.059 -0.130 0.000 1.243 83 L HN 0.368 nan 8.230 nan 0.000 0.412 84 S N 0.161 115.841 115.700 -0.034 0.000 2.704 84 S HA 0.427 4.897 4.470 -0.000 0.000 0.305 84 S C 0.110 174.696 174.600 -0.023 0.000 1.107 84 S CA -0.647 57.534 58.200 -0.031 0.000 0.993 84 S CB 1.772 64.950 63.200 -0.037 0.000 1.110 84 S HN 0.653 nan 8.310 nan 0.000 0.534 85 S N 0.476 116.162 115.700 -0.023 0.000 3.550 85 S HA -0.140 4.330 4.470 -0.000 0.000 0.372 85 S C -0.056 174.535 174.600 -0.015 0.000 0.966 85 S CA 0.128 58.316 58.200 -0.020 0.000 1.229 85 S CB -1.728 61.456 63.200 -0.027 0.000 0.917 85 S HN 0.512 nan 8.310 nan 0.000 0.496 86 L N 1.419 122.638 121.223 -0.006 0.000 2.426 86 L HA 0.451 4.791 4.340 -0.000 0.000 0.271 86 L C 1.169 178.044 176.870 0.009 0.000 1.169 86 L CA 0.112 54.956 54.840 0.007 0.000 0.836 86 L CB 0.691 42.761 42.059 0.018 0.000 1.112 86 L HN 0.561 nan 8.230 nan 0.000 0.465 87 T N -2.899 111.665 114.554 0.017 0.000 2.831 87 T HA 0.223 4.572 4.350 -0.000 0.000 0.287 87 T C 0.907 175.629 174.700 0.036 0.000 1.070 87 T CA -0.113 61.996 62.100 0.015 0.000 1.010 87 T CB 1.454 70.322 68.868 0.000 0.000 1.264 87 T HN 0.559 nan 8.240 nan 0.000 0.532 88 S N -0.025 115.694 115.700 0.031 0.000 2.419 88 S HA -0.190 4.280 4.470 -0.000 0.000 0.233 88 S C 1.615 176.251 174.600 0.059 0.000 1.016 88 S CA 1.323 59.553 58.200 0.049 0.000 0.974 88 S CB -0.957 62.261 63.200 0.029 0.000 0.786 88 S HN 0.924 nan 8.310 nan 0.000 0.492 89 E N 1.344 121.568 120.200 0.040 0.000 2.409 89 E HA -0.144 4.205 4.350 -0.000 0.000 0.198 89 E C 0.694 177.336 176.600 0.070 0.000 1.024 89 E CA 1.055 57.479 56.400 0.040 0.000 0.861 89 E CB -0.410 29.296 29.700 0.009 0.000 0.788 89 E HN 0.582 nan 8.360 nan 0.000 0.521 90 D N 1.207 121.666 120.400 0.097 0.000 2.355 90 D HA 0.008 4.648 4.640 -0.000 0.000 0.218 90 D C -0.050 176.414 176.300 0.273 0.000 1.004 90 D CA 0.248 54.362 54.000 0.191 0.000 0.880 90 D CB 0.303 41.193 40.800 0.151 0.000 0.911 90 D HN 0.044 nan 8.370 nan 0.000 0.528 91 S N 0.810 116.621 115.700 0.185 0.000 2.498 91 S HA 0.433 4.903 4.470 -0.000 0.000 0.281 91 S C 0.279 174.959 174.600 0.133 0.000 1.265 91 S CA -0.369 57.942 58.200 0.186 0.000 1.071 91 S CB 1.321 64.612 63.200 0.152 0.000 0.894 91 S HN 0.340 nan 8.310 nan 0.000 0.491 92 A N 3.045 125.931 122.820 0.111 0.000 2.483 92 A HA 0.609 4.929 4.320 -0.000 0.000 0.294 92 A C -1.363 176.144 177.584 -0.128 0.000 1.077 92 A CA -0.753 51.228 52.037 -0.093 0.000 0.633 92 A CB 0.575 19.361 19.000 -0.356 0.000 1.318 92 A HN 0.519 nan 8.150 nan 0.000 0.455 93 V N 1.068 120.862 119.914 -0.201 0.000 2.407 93 V HA 0.458 4.578 4.120 -0.000 0.000 0.278 93 V C -1.114 174.755 176.094 -0.375 0.000 1.037 93 V CA -0.015 62.158 62.300 -0.212 0.000 0.900 93 V CB 0.468 32.170 31.823 -0.202 0.000 0.983 93 V HN 0.641 nan 8.190 nan 0.000 0.459 94 Y N 4.161 124.414 120.300 -0.078 0.000 2.341 94 Y HA 0.625 5.174 4.550 -0.000 0.000 0.337 94 Y C -0.377 175.515 175.900 -0.014 0.000 1.014 94 Y CA -0.495 57.656 58.100 0.085 0.000 1.111 94 Y CB 1.441 40.029 38.460 0.213 0.000 1.194 94 Y HN 0.520 nan 8.280 nan 0.000 0.462 95 Y N 1.178 121.745 120.300 0.444 0.000 2.468 95 Y HA 0.495 5.045 4.550 -0.000 0.000 0.342 95 Y C -0.203 175.700 175.900 0.004 0.000 1.021 95 Y CA -1.153 57.123 58.100 0.294 0.000 1.079 95 Y CB 1.640 40.374 38.460 0.456 0.000 1.226 95 Y HN 0.632 nan 8.280 nan 0.000 0.460 96 c N 2.919 121.438 118.600 -0.135 0.000 2.341 96 c HA 0.952 5.522 4.570 -0.000 0.000 0.338 96 c C -0.311 173.500 174.090 -0.465 0.000 1.257 96 c CA -0.215 55.678 56.329 -0.726 0.000 1.883 96 c CB -0.985 41.047 42.510 -0.796 0.000 2.334 96 c HN 0.876 nan 8.230 nan 0.000 0.524 97 A N 5.711 128.108 122.820 -0.703 0.000 2.486 97 A HA 0.763 5.083 4.320 -0.000 0.000 0.300 97 A C -0.903 176.244 177.584 -0.728 0.000 1.048 97 A CA -0.606 50.913 52.037 -0.862 0.000 0.696 97 A CB 1.041 19.085 19.000 -1.593 0.000 1.278 97 A HN 0.943 nan 8.150 nan 0.000 0.405 98 R N 1.405 121.585 120.500 -0.534 0.000 2.312 98 R HA 0.353 4.693 4.340 -0.000 0.000 0.311 98 R C -0.465 175.578 176.300 -0.428 0.000 1.004 98 R CA -0.242 55.605 56.100 -0.423 0.000 0.902 98 R CB 0.879 30.959 30.300 -0.367 0.000 1.073 98 R HN 0.858 nan 8.270 nan 0.000 0.457 99 E N 3.503 123.471 120.200 -0.387 0.000 2.200 99 E HA 0.080 4.429 4.350 -0.000 0.000 0.283 99 E C -0.971 175.586 176.600 -0.071 0.000 1.015 99 E CA -0.736 55.513 56.400 -0.252 0.000 0.819 99 E CB 0.932 30.515 29.700 -0.194 0.000 1.081 99 E HN 0.474 nan 8.360 nan 0.000 0.397 100 D N 3.125 123.555 120.400 0.051 0.000 2.313 100 D HA 0.032 4.672 4.640 -0.000 0.000 0.247 100 D C 0.478 176.810 176.300 0.054 0.000 1.094 100 D CA -0.047 54.034 54.000 0.135 0.000 0.925 100 D CB 0.553 41.470 40.800 0.194 0.000 1.188 100 D HN 0.525 nan 8.370 nan 0.000 0.430 101 Y N -0.118 120.276 120.300 0.155 0.000 2.352 101 Y HA -0.125 4.425 4.550 -0.000 0.000 0.292 101 Y C 0.800 176.778 175.900 0.131 0.000 1.136 101 Y CA 0.616 58.759 58.100 0.071 0.000 1.227 101 Y CB -0.307 38.161 38.460 0.014 0.000 0.991 101 Y HN 0.383 nan 8.280 nan 0.000 0.545 102 Y N 1.367 121.769 120.300 0.169 0.000 2.683 102 Y HA 0.266 4.816 4.550 -0.000 0.000 0.355 102 Y C 1.349 177.286 175.900 0.062 0.000 1.199 102 Y CA -0.041 58.118 58.100 0.099 0.000 1.654 102 Y CB -0.175 38.337 38.460 0.087 0.000 1.361 102 Y HN 0.302 nan 8.280 nan 0.000 0.493 103 G N 2.618 111.447 108.800 0.050 0.000 2.203 103 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.263 103 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.263 103 G C 0.641 175.563 174.900 0.036 0.000 1.012 103 G CA 0.868 45.979 45.100 0.019 0.000 0.749 103 G HN 1.673 nan 8.290 nan 0.000 0.512 104 S N -2.390 113.350 115.700 0.067 0.000 3.587 104 S HA -0.294 4.176 4.470 -0.000 0.000 0.337 104 S C 0.712 175.398 174.600 0.143 0.000 1.119 104 S CA 2.059 60.307 58.200 0.080 0.000 0.976 104 S CB -2.085 61.133 63.200 0.030 0.000 0.922 104 S HN 2.253 nan 8.310 nan 0.000 0.503 105 R N -0.677 119.917 120.500 0.156 0.000 2.459 105 R HA 0.556 4.896 4.340 -0.000 0.000 0.281 105 R C -0.860 175.650 176.300 0.351 0.000 1.050 105 R CA -0.703 55.492 56.100 0.159 0.000 1.055 105 R CB 0.419 30.782 30.300 0.104 0.000 1.045 105 R HN 0.351 nan 8.270 nan 0.000 0.495 106 W N 2.825 124.092 121.300 -0.055 0.000 2.253 106 W HA 0.379 5.039 4.660 -0.000 0.000 0.348 106 W C 0.812 177.345 176.519 0.023 0.000 0.920 106 W CA -1.353 55.931 57.345 -0.102 0.000 1.518 106 W CB 0.886 30.214 29.460 -0.220 0.000 1.446 106 W HN 1.038 nan 8.180 nan 0.000 0.361 107 G N 0.767 109.641 108.800 0.123 0.000 2.430 107 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.216 107 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.216 107 G C -0.341 174.414 174.900 -0.241 0.000 1.146 107 G CA 0.615 45.656 45.100 -0.098 0.000 0.793 107 G HN 0.235 nan 8.290 nan 0.000 0.537 108 Y N -1.204 119.140 120.300 0.074 0.000 2.364 108 Y HA 0.586 5.136 4.550 -0.000 0.000 0.340 108 Y C -1.063 174.857 175.900 0.033 0.000 0.975 108 Y CA -1.397 56.747 58.100 0.074 0.000 1.089 108 Y CB 1.507 39.916 38.460 -0.085 0.000 1.192 108 Y HN 0.039 nan 8.280 nan 0.000 0.454 109 W N 1.191 122.547 121.300 0.093 0.000 2.819 109 W HA 0.664 5.324 4.660 -0.000 0.000 0.337 109 W C 0.355 176.921 176.519 0.079 0.000 1.077 109 W CA -1.309 56.066 57.345 0.051 0.000 1.226 109 W CB 1.566 31.030 29.460 0.006 0.000 1.419 109 W HN 0.713 nan 8.180 nan 0.000 0.502 110 G N 1.720 110.679 108.800 0.266 0.000 2.699 110 G HA2 0.152 4.111 3.960 -0.000 0.000 0.246 110 G HA3 0.152 4.111 3.960 -0.000 0.000 0.246 110 G C 0.755 175.859 174.900 0.338 0.000 1.219 110 G CA -0.317 44.914 45.100 0.218 0.000 0.866 110 G HN 0.558 nan 8.290 nan 0.000 0.572 111 Q N 0.011 119.952 119.800 0.236 0.000 2.435 111 Q HA 0.232 4.572 4.340 -0.000 0.000 0.207 111 Q C 0.813 176.963 176.000 0.251 0.000 0.956 111 Q CA 0.971 56.915 55.803 0.236 0.000 0.917 111 Q CB -0.188 28.633 28.738 0.138 0.000 0.997 111 Q HN 1.846 nan 8.270 nan 0.000 0.497 112 G N 0.280 109.177 108.800 0.162 0.000 2.697 112 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.686 112 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.686 112 G C -0.969 173.898 174.900 -0.055 0.000 1.179 112 G CA -0.311 44.680 45.100 -0.181 0.000 0.765 112 G HN 0.173 nan 8.290 nan 0.000 0.649 113 T N 1.908 116.445 114.554 -0.029 0.000 2.812 113 T HA 0.655 5.005 4.350 -0.000 0.000 0.282 113 T C 0.309 175.063 174.700 0.090 0.000 0.990 113 T CA -0.165 61.977 62.100 0.071 0.000 0.960 113 T CB 1.537 70.495 68.868 0.150 0.000 0.948 113 T HN 0.776 nan 8.240 nan 0.000 0.438 114 T N 4.270 118.867 114.554 0.071 0.000 2.729 114 T HA 0.396 4.746 4.350 -0.000 0.000 0.296 114 T C -0.061 174.722 174.700 0.139 0.000 0.928 114 T CA -0.466 61.687 62.100 0.089 0.000 1.045 114 T CB 0.222 69.118 68.868 0.046 0.000 0.902 114 T HN 0.376 nan 8.240 nan 0.000 0.500 115 L N 4.184 125.540 121.223 0.221 0.000 2.272 115 L HA 0.457 4.797 4.340 -0.000 0.000 0.289 115 L C -0.325 176.661 176.870 0.194 0.000 1.032 115 L CA -0.354 54.615 54.840 0.216 0.000 0.810 115 L CB 0.920 43.159 42.059 0.300 0.000 1.205 115 L HN 0.599 nan 8.230 nan 0.000 0.422 116 T N 4.130 118.782 114.554 0.164 0.000 2.792 116 T HA 0.463 4.813 4.350 -0.000 0.000 0.280 116 T C -0.484 174.331 174.700 0.192 0.000 0.990 116 T CA -0.387 61.827 62.100 0.190 0.000 0.960 116 T CB 1.735 70.724 68.868 0.200 0.000 0.939 116 T HN 0.258 nan 8.240 nan 0.000 0.439 117 V N 2.945 122.965 119.914 0.177 0.000 2.378 117 V HA 0.793 4.913 4.120 -0.000 0.000 0.288 117 V C -0.111 176.053 176.094 0.117 0.000 1.016 117 V CA -0.506 61.873 62.300 0.131 0.000 0.840 117 V CB 1.476 33.358 31.823 0.098 0.000 0.994 117 V HN 0.928 nan 8.190 nan 0.000 0.431 118 S N 2.360 118.110 115.700 0.083 0.000 2.535 118 S HA 0.345 4.815 4.470 -0.000 0.000 0.272 118 S C 0.817 175.359 174.600 -0.098 0.000 1.149 118 S CA 0.144 58.338 58.200 -0.010 0.000 0.888 118 S CB 2.134 65.324 63.200 -0.017 0.000 1.110 118 S HN 0.996 nan 8.310 nan 0.000 0.463 119 S N 2.666 118.289 115.700 -0.129 0.000 2.522 119 S HA 0.316 4.786 4.470 -0.000 0.000 0.227 119 S C 0.926 175.393 174.600 -0.223 0.000 0.986 119 S CA 0.342 58.461 58.200 -0.135 0.000 0.929 119 S CB -0.385 62.756 63.200 -0.099 0.000 0.769 119 S HN 1.130 nan 8.310 nan 0.000 0.529 120 A N 1.433 124.009 122.820 -0.407 0.000 2.386 120 A HA 0.568 4.888 4.320 -0.000 0.000 0.248 120 A C 0.199 177.435 177.584 -0.580 0.000 1.082 120 A CA -0.344 51.342 52.037 -0.585 0.000 0.789 120 A CB 0.307 18.721 19.000 -0.976 0.000 1.025 120 A HN 0.544 nan 8.150 nan 0.000 0.490 121 K N -0.136 120.074 120.400 -0.315 0.000 2.306 121 K HA 0.499 4.819 4.320 -0.000 0.000 0.236 121 K C -0.503 176.177 176.600 0.133 0.000 1.013 121 K CA -0.593 55.653 56.287 -0.069 0.000 0.857 121 K CB 1.495 33.985 32.500 -0.016 0.000 1.214 121 K HN 0.606 nan 8.250 nan 0.000 0.449 122 T N 2.054 116.761 114.554 0.256 0.000 2.829 122 T HA 0.089 4.439 4.350 -0.000 0.000 0.293 122 T C -0.488 174.375 174.700 0.272 0.000 0.970 122 T CA 0.357 62.669 62.100 0.353 0.000 1.168 122 T CB -0.037 68.977 68.868 0.243 0.000 0.911 122 T HN 0.411 nan 8.240 nan 0.000 0.535 123 T N 6.780 121.536 114.554 0.336 0.000 2.928 123 T HA 0.473 4.822 4.350 -0.000 0.000 0.296 123 T C -2.615 172.193 174.700 0.179 0.000 1.000 123 T CA -1.287 60.943 62.100 0.217 0.000 0.989 123 T CB 2.093 71.065 68.868 0.173 0.000 1.005 123 T HN 0.281 nan 8.240 nan 0.000 0.442 124 P HA 0.359 nan 4.420 nan 0.000 0.276 124 P C -2.747 174.528 177.300 -0.041 0.000 1.244 124 P CA -1.913 61.204 63.100 0.029 0.000 0.801 124 P CB -0.212 31.529 31.700 0.070 0.000 1.006 125 P HA 0.098 nan 4.420 nan 0.000 0.275 125 P C -0.449 176.784 177.300 -0.112 0.000 1.228 125 P CA 0.009 63.065 63.100 -0.074 0.000 0.786 125 P CB 0.425 32.002 31.700 -0.204 0.000 0.927 126 S N 0.904 116.522 115.700 -0.136 0.000 2.489 126 S HA 0.283 4.753 4.470 -0.000 0.000 0.277 126 S C 0.118 174.406 174.600 -0.519 0.000 1.230 126 S CA -0.527 57.448 58.200 -0.375 0.000 1.053 126 S CB 0.331 63.281 63.200 -0.417 0.000 0.955 126 S HN 0.207 nan 8.310 nan 0.000 0.488 127 V N 5.128 124.714 119.914 -0.546 0.000 2.313 127 V HA 0.332 4.452 4.120 -0.000 0.000 0.278 127 V C -1.121 174.754 176.094 -0.365 0.000 1.017 127 V CA -0.623 61.460 62.300 -0.362 0.000 0.823 127 V CB -0.157 31.534 31.823 -0.221 0.000 1.010 127 V HN 0.820 nan 8.190 nan 0.000 0.443 128 Y N 6.375 126.683 120.300 0.014 0.000 2.341 128 Y HA 0.491 5.041 4.550 -0.000 0.000 0.337 128 Y C -2.011 173.911 175.900 0.036 0.000 1.014 128 Y CA -2.868 55.248 58.100 0.027 0.000 1.111 128 Y CB 2.100 40.581 38.460 0.036 0.000 1.194 128 Y HN 0.420 nan 8.280 nan 0.000 0.462 129 P HA 0.175 nan 4.420 nan 0.000 0.280 129 P C -1.036 176.355 177.300 0.152 0.000 1.244 129 P CA -0.146 63.047 63.100 0.156 0.000 0.784 129 P CB 1.283 33.066 31.700 0.139 0.000 0.913 130 L N 2.456 123.762 121.223 0.137 0.000 2.324 130 L HA 0.602 4.942 4.340 -0.000 0.000 0.274 130 L C 0.585 177.468 176.870 0.022 0.000 1.012 130 L CA -0.774 54.118 54.840 0.087 0.000 0.859 130 L CB 1.281 43.395 42.059 0.091 0.000 1.224 130 L HN 0.342 nan 8.230 nan 0.000 0.429 131 A N 4.382 127.221 122.820 0.033 0.000 2.295 131 A HA 0.829 5.149 4.320 -0.000 0.000 0.318 131 A C -2.345 175.245 177.584 0.010 0.000 1.134 131 A CA -1.521 50.517 52.037 0.003 0.000 0.827 131 A CB 0.173 19.274 19.000 0.168 0.000 1.136 131 A HN 0.446 nan 8.150 nan 0.000 0.493 132 P HA 0.147 nan 4.420 nan 0.000 0.264 132 P C 0.757 178.091 177.300 0.056 0.000 1.183 132 P CA 0.879 63.993 63.100 0.024 0.000 0.763 132 P CB 0.762 32.507 31.700 0.074 0.000 0.807 133 G N 1.147 109.966 108.800 0.033 0.000 2.780 133 G HA2 0.036 3.996 3.960 -0.000 0.000 0.198 133 G HA3 0.036 3.996 3.960 -0.000 0.000 0.198 133 G C 0.397 175.313 174.900 0.027 0.000 1.067 133 G CA 0.121 45.240 45.100 0.032 0.000 0.765 133 G HN 0.592 nan 8.290 nan 0.000 0.581 141 M N 1.512 121.122 119.600 0.016 0.000 2.395 141 M HA 0.707 5.187 4.480 -0.000 0.000 0.307 141 M C -1.676 174.629 176.300 0.008 0.000 1.091 141 M CA -0.441 54.865 55.300 0.010 0.000 0.919 141 M CB 2.110 34.708 32.600 -0.004 0.000 1.662 141 M HN 0.703 nan 8.290 nan 0.000 0.440 142 V N 2.986 122.905 119.914 0.009 0.000 2.427 142 V HA 0.600 4.720 4.120 -0.000 0.000 0.286 142 V C -0.237 175.798 176.094 -0.099 0.000 1.034 142 V CA -0.632 61.663 62.300 -0.009 0.000 0.893 142 V CB 1.671 33.536 31.823 0.071 0.000 0.982 142 V HN 0.871 nan 8.190 nan 0.000 0.452 143 T N 6.496 120.976 114.554 -0.123 0.000 2.794 143 T HA 0.720 5.069 4.350 -0.000 0.000 0.280 143 T C -0.309 174.236 174.700 -0.259 0.000 0.987 143 T CA -0.279 61.715 62.100 -0.176 0.000 0.993 143 T CB 0.990 69.797 68.868 -0.100 0.000 0.939 143 T HN 0.358 nan 8.240 nan 0.000 0.449 144 L N 1.408 122.414 121.223 -0.361 0.000 2.279 144 L HA 0.944 5.284 4.340 -0.000 0.000 0.262 144 L C 0.590 177.321 176.870 -0.232 0.000 1.019 144 L CA -1.073 53.537 54.840 -0.383 0.000 0.823 144 L CB 2.102 43.818 42.059 -0.571 0.000 1.358 144 L HN 0.795 nan 8.230 nan 0.000 0.432 145 G N -0.955 107.839 108.800 -0.009 0.000 2.695 145 G HA2 0.569 4.529 3.960 -0.000 0.000 0.290 145 G HA3 0.569 4.529 3.960 -0.000 0.000 0.290 145 G C -2.230 172.915 174.900 0.408 0.000 1.410 145 G CA -0.391 44.835 45.100 0.210 0.000 0.844 145 G HN 0.631 nan 8.290 nan 0.000 0.478 146 c N 0.724 119.561 118.600 0.395 0.000 2.607 146 c HA 0.679 5.248 4.570 -0.000 0.000 0.350 146 c C -1.197 173.006 174.090 0.189 0.000 1.101 146 c CA -0.728 55.743 56.329 0.238 0.000 1.282 146 c CB 0.234 42.787 42.510 0.072 0.000 1.825 146 c HN 0.855 nan 8.230 nan 0.000 0.460 147 L N 6.945 128.270 121.223 0.170 0.000 2.296 147 L HA 0.785 5.125 4.340 -0.000 0.000 0.286 147 L C -0.727 176.217 176.870 0.125 0.000 1.023 147 L CA 0.066 55.017 54.840 0.186 0.000 0.812 147 L CB 1.654 43.862 42.059 0.249 0.000 1.223 147 L HN 0.512 nan 8.230 nan 0.000 0.421 148 V N 5.729 125.715 119.914 0.120 0.000 2.284 148 V HA 0.444 4.564 4.120 -0.000 0.000 0.274 148 V C -0.098 176.120 176.094 0.206 0.000 1.023 148 V CA -0.644 61.698 62.300 0.071 0.000 0.808 148 V CB 0.771 32.597 31.823 0.005 0.000 1.035 148 V HN 0.757 nan 8.190 nan 0.000 0.445 149 K N 2.889 123.382 120.400 0.155 0.000 2.270 149 K HA 0.645 4.965 4.320 -0.000 0.000 0.255 149 K C 0.714 177.414 176.600 0.166 0.000 0.936 149 K CA 0.136 56.537 56.287 0.190 0.000 0.809 149 K CB 1.668 34.303 32.500 0.225 0.000 1.131 149 K HN 0.864 nan 8.250 nan 0.000 0.427 150 G N 3.404 112.278 108.800 0.124 0.000 2.298 150 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.287 150 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.287 150 G C -0.754 174.212 174.900 0.109 0.000 1.075 150 G CA 0.820 45.963 45.100 0.072 0.000 0.960 150 G HN 0.627 nan 8.290 nan 0.000 0.502 151 Y N -1.868 118.460 120.300 0.047 0.000 2.496 151 Y HA 0.877 5.427 4.550 -0.000 0.000 0.331 151 Y C -0.357 175.683 175.900 0.232 0.000 1.140 151 Y CA -3.215 54.867 58.100 -0.030 0.000 1.166 151 Y CB 1.429 39.679 38.460 -0.350 0.000 1.249 151 Y HN 0.407 nan 8.280 nan 0.000 0.479 152 F N 3.692 123.752 119.950 0.185 0.000 2.615 152 F HA 0.648 5.175 4.527 -0.000 0.000 0.312 152 F C -2.952 173.089 175.800 0.402 0.000 1.119 152 F CA -2.255 55.914 58.000 0.283 0.000 0.979 152 F CB 2.362 41.468 39.000 0.177 0.000 1.266 152 F HN 0.447 nan 8.300 nan 0.000 0.444 153 P HA 0.222 nan 4.420 nan 0.000 0.306 153 P C -1.035 176.153 177.300 -0.187 0.000 1.309 153 P CA -0.276 62.282 63.100 -0.904 0.000 0.759 153 P CB 0.916 32.054 31.700 -0.936 0.000 1.314 154 E N 0.156 120.096 120.200 -0.434 0.000 2.408 154 E HA 0.176 4.526 4.350 -0.000 0.000 0.259 154 E C -1.709 174.818 176.600 -0.121 0.000 1.110 154 E CA -0.825 55.427 56.400 -0.245 0.000 0.929 154 E CB -0.644 28.800 29.700 -0.426 0.000 0.971 154 E HN 0.443 nan 8.360 nan 0.000 0.438 155 P HA 0.350 nan 4.420 nan 0.000 0.289 155 P C -0.904 176.404 177.300 0.013 0.000 1.300 155 P CA -0.640 62.447 63.100 -0.021 0.000 0.828 155 P CB 1.202 32.873 31.700 -0.049 0.000 1.235 156 V N -0.880 118.981 119.914 -0.088 0.000 2.823 156 V HA 0.497 4.617 4.120 -0.000 0.000 0.312 156 V C -0.627 175.388 176.094 -0.133 0.000 1.072 156 V CA -0.345 61.831 62.300 -0.207 0.000 0.937 156 V CB 2.279 33.717 31.823 -0.642 0.000 1.013 156 V HN 0.631 nan 8.190 nan 0.000 0.430 157 T N 4.310 118.791 114.554 -0.122 0.000 2.792 157 T HA 0.615 4.964 4.350 -0.000 0.000 0.280 157 T C -0.890 173.740 174.700 -0.116 0.000 0.990 157 T CA -0.234 61.810 62.100 -0.094 0.000 0.960 157 T CB 1.320 70.143 68.868 -0.074 0.000 0.939 157 T HN 0.455 nan 8.240 nan 0.000 0.439 158 V N 4.462 124.316 119.914 -0.100 0.000 2.495 158 V HA 0.756 4.876 4.120 -0.000 0.000 0.298 158 V C 0.387 176.406 176.094 -0.124 0.000 1.031 158 V CA -0.794 61.419 62.300 -0.145 0.000 0.871 158 V CB 1.717 33.468 31.823 -0.120 0.000 0.988 158 V HN 1.079 nan 8.190 nan 0.000 0.432 159 T N 0.110 114.539 114.554 -0.209 0.000 2.901 159 T HA 0.731 5.081 4.350 -0.000 0.000 0.293 159 T C -1.503 173.029 174.700 -0.279 0.000 1.084 159 T CA -0.748 61.280 62.100 -0.121 0.000 1.008 159 T CB 1.903 70.737 68.868 -0.057 0.000 1.170 159 T HN 0.455 nan 8.240 nan 0.000 0.509 160 W N 0.918 122.199 121.300 -0.031 0.000 2.600 160 W HA 0.532 5.192 4.660 -0.000 0.000 0.325 160 W C -0.086 176.424 176.519 -0.015 0.000 1.034 160 W CA -0.418 56.913 57.345 -0.024 0.000 1.226 160 W CB 1.023 30.463 29.460 -0.033 0.000 1.379 160 W HN 0.818 nan 8.180 nan 0.000 0.466 161 N N 1.988 120.799 118.700 0.184 0.000 2.714 161 N HA -0.244 4.496 4.740 -0.000 0.000 0.252 161 N C 0.125 175.674 175.510 0.066 0.000 1.014 161 N CA 1.717 54.835 53.050 0.113 0.000 0.735 161 N CB -1.568 37.000 38.487 0.135 0.000 0.924 161 N HN 0.496 nan 8.380 nan 0.000 0.540 162 S N -2.723 112.994 115.700 0.028 0.000 3.682 162 S HA -0.117 4.353 4.470 -0.000 0.000 0.354 162 S C 1.398 176.011 174.600 0.022 0.000 1.034 162 S CA 1.716 59.920 58.200 0.007 0.000 1.084 162 S CB -1.584 61.618 63.200 0.003 0.000 0.903 162 S HN 1.581 nan 8.310 nan 0.000 0.470 163 G N -0.673 108.154 108.800 0.046 0.000 2.195 163 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.246 163 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.246 163 G C 0.899 175.828 174.900 0.049 0.000 0.984 163 G CA 0.660 45.787 45.100 0.046 0.000 0.633 163 G HN 0.893 nan 8.290 nan 0.000 0.525 164 S N -0.176 115.558 115.700 0.057 0.000 2.419 164 S HA 0.062 4.532 4.470 -0.000 0.000 0.235 164 S C 1.781 176.409 174.600 0.046 0.000 1.019 164 S CA 1.315 59.543 58.200 0.047 0.000 0.982 164 S CB -0.116 63.115 63.200 0.052 0.000 0.789 164 S HN 0.515 nan 8.310 nan 0.000 0.490 165 L N 0.687 121.953 121.223 0.070 0.000 2.818 165 L HA 0.273 4.612 4.340 -0.000 0.000 0.243 165 L C 1.619 178.486 176.870 -0.004 0.000 1.185 165 L CA -0.105 54.754 54.840 0.032 0.000 0.988 165 L CB -0.043 42.040 42.059 0.039 0.000 1.292 165 L HN 0.132 nan 8.230 nan 0.000 0.519 166 S N 0.141 115.849 115.700 0.014 0.000 2.413 166 S HA -0.224 4.246 4.470 -0.000 0.000 0.237 166 S C 2.183 176.736 174.600 -0.078 0.000 1.044 166 S CA 1.857 60.048 58.200 -0.016 0.000 1.024 166 S CB -0.012 63.182 63.200 -0.009 0.000 0.829 166 S HN 0.513 nan 8.310 nan 0.000 0.475 167 S N 0.350 116.007 115.700 -0.073 0.000 2.365 167 S HA -0.087 4.383 4.470 -0.000 0.000 0.225 167 S C 1.649 176.165 174.600 -0.140 0.000 1.039 167 S CA 1.275 59.422 58.200 -0.089 0.000 1.033 167 S CB -0.384 62.780 63.200 -0.060 0.000 0.887 167 S HN 0.638 nan 8.310 nan 0.000 0.447 168 G N 1.077 109.781 108.800 -0.161 0.000 3.959 168 G HA2 0.472 4.432 3.960 -0.000 0.000 0.298 168 G HA3 0.472 4.432 3.960 -0.000 0.000 0.298 168 G C -0.432 174.290 174.900 -0.297 0.000 1.211 168 G CA -0.206 44.774 45.100 -0.200 0.000 1.001 168 G HN 0.236 nan 8.290 nan 0.000 0.561 169 V N 1.475 121.176 119.914 -0.357 0.000 2.435 169 V HA 0.430 4.549 4.120 -0.000 0.000 0.290 169 V C -0.710 175.069 176.094 -0.525 0.000 1.030 169 V CA -0.856 61.237 62.300 -0.346 0.000 0.881 169 V CB 1.496 33.235 31.823 -0.140 0.000 0.983 169 V HN 0.381 nan 8.190 nan 0.000 0.445 170 H N 2.344 121.309 119.070 -0.176 0.000 2.800 170 H HA 0.372 4.928 4.556 -0.000 0.000 0.322 170 H C -0.515 174.570 175.328 -0.404 0.000 0.979 170 H CA -0.384 55.456 56.048 -0.346 0.000 1.277 170 H CB 1.939 31.416 29.762 -0.475 0.000 1.484 170 H HN 0.508 nan 8.280 nan 0.000 0.512 171 T N 5.055 119.479 114.554 -0.215 0.000 2.749 171 T HA 0.291 4.641 4.350 -0.000 0.000 0.287 171 T C 0.251 174.831 174.700 -0.199 0.000 0.970 171 T CA -0.437 61.605 62.100 -0.097 0.000 0.980 171 T CB 0.059 68.939 68.868 0.020 0.000 0.924 171 T HN 0.177 nan 8.240 nan 0.000 0.456 172 F N 3.840 123.864 119.950 0.123 0.000 2.371 172 F HA 0.414 4.941 4.527 -0.000 0.000 0.329 172 F C -1.692 174.167 175.800 0.098 0.000 1.107 172 F CA -2.598 55.463 58.000 0.101 0.000 1.137 172 F CB 0.128 39.182 39.000 0.090 0.000 1.214 172 F HN 0.330 nan 8.300 nan 0.000 0.536 173 P HA 0.133 nan 4.420 nan 0.000 0.268 173 P C -0.792 176.632 177.300 0.207 0.000 1.204 173 P CA -0.317 62.894 63.100 0.185 0.000 0.768 173 P CB 0.346 32.137 31.700 0.152 0.000 0.842 174 A N 3.191 126.133 122.820 0.203 0.000 2.531 174 A HA 0.295 4.615 4.320 -0.000 0.000 0.236 174 A C 0.006 177.736 177.584 0.242 0.000 1.062 174 A CA 0.136 52.324 52.037 0.251 0.000 0.760 174 A CB -0.105 19.054 19.000 0.265 0.000 0.995 174 A HN 0.396 nan 8.150 nan 0.000 0.501 175 V N 3.026 123.065 119.914 0.209 0.000 2.680 175 V HA 0.357 4.476 4.120 -0.000 0.000 0.309 175 V C -0.331 175.788 176.094 0.041 0.000 1.052 175 V CA -0.653 61.726 62.300 0.131 0.000 0.908 175 V CB 1.606 33.472 31.823 0.072 0.000 1.001 175 V HN 0.829 nan 8.190 nan 0.000 0.431 176 L N 4.295 125.472 121.223 -0.076 0.000 2.281 176 L HA 0.494 4.834 4.340 -0.000 0.000 0.285 176 L C -0.173 176.581 176.870 -0.193 0.000 1.074 176 L CA 0.733 55.367 54.840 -0.343 0.000 0.817 176 L CB 0.806 42.636 42.059 -0.381 0.000 1.168 176 L HN 0.822 nan 8.230 nan 0.000 0.434 177 Q N 3.629 123.311 119.800 -0.196 0.000 2.275 177 Q HA 0.371 4.711 4.340 -0.000 0.000 0.266 177 Q C -0.188 175.743 176.000 -0.115 0.000 1.002 177 Q CA 0.118 55.853 55.803 -0.114 0.000 0.761 177 Q CB 1.385 30.083 28.738 -0.065 0.000 1.255 177 Q HN 0.899 nan 8.270 nan 0.000 0.446 178 S N 2.751 118.392 115.700 -0.098 0.000 3.628 178 S HA -0.211 4.259 4.470 -0.000 0.000 0.373 178 S C -0.193 174.338 174.600 -0.116 0.000 0.968 178 S CA 1.443 59.591 58.200 -0.087 0.000 1.215 178 S CB -2.000 61.164 63.200 -0.061 0.000 0.912 178 S HN 1.099 nan 8.310 nan 0.000 0.495 179 D N -1.379 118.930 120.400 -0.151 0.000 3.079 179 D HA -0.161 4.479 4.640 -0.000 0.000 0.214 179 D C -0.015 176.169 176.300 -0.194 0.000 1.145 179 D CA 1.808 55.696 54.000 -0.186 0.000 0.958 179 D CB -1.113 39.576 40.800 -0.185 0.000 1.117 179 D HN 0.847 nan 8.370 nan 0.000 0.416 180 L N -0.752 120.349 121.223 -0.204 0.000 2.350 180 L HA 0.603 4.943 4.340 -0.000 0.000 0.260 180 L C -0.414 176.247 176.870 -0.349 0.000 1.015 180 L CA -1.216 53.530 54.840 -0.156 0.000 0.821 180 L CB 1.278 43.302 42.059 -0.058 0.000 1.370 180 L HN -0.170 nan 8.230 nan 0.000 0.416 181 Y N -0.313 119.793 120.300 -0.324 0.000 2.352 181 Y HA 0.537 5.086 4.550 -0.000 0.000 0.326 181 Y C 0.185 175.810 175.900 -0.459 0.000 1.166 181 Y CA -0.316 57.475 58.100 -0.516 0.000 1.182 181 Y CB 2.062 39.950 38.460 -0.952 0.000 1.216 181 Y HN 0.364 nan 8.280 nan 0.000 0.474 182 T N 4.878 119.435 114.554 0.006 0.000 2.916 182 T HA 0.669 5.019 4.350 -0.000 0.000 0.298 182 T C -1.357 173.485 174.700 0.237 0.000 1.031 182 T CA -0.701 61.491 62.100 0.154 0.000 0.993 182 T CB 1.152 70.080 68.868 0.101 0.000 1.045 182 T HN 0.466 nan 8.240 nan 0.000 0.454 183 L N -0.308 121.100 121.223 0.307 0.000 2.403 183 L HA 1.025 5.364 4.340 -0.000 0.000 0.253 183 L C -0.653 176.358 176.870 0.235 0.000 1.045 183 L CA -0.782 54.218 54.840 0.267 0.000 0.845 183 L CB 1.562 43.798 42.059 0.294 0.000 1.447 183 L HN 0.509 nan 8.230 nan 0.000 0.411 184 S N -0.406 115.459 115.700 0.274 0.000 2.634 184 S HA 0.877 5.347 4.470 -0.000 0.000 0.296 184 S C -1.115 173.746 174.600 0.435 0.000 1.104 184 S CA -0.572 57.806 58.200 0.296 0.000 0.920 184 S CB 1.756 65.083 63.200 0.213 0.000 1.111 184 S HN 0.901 nan 8.310 nan 0.000 0.493 185 S N 1.128 117.078 115.700 0.416 0.000 2.548 185 S HA 0.697 5.167 4.470 -0.000 0.000 0.276 185 S C -1.038 173.849 174.600 0.478 0.000 1.129 185 S CA -0.586 57.888 58.200 0.457 0.000 0.931 185 S CB 1.074 64.552 63.200 0.462 0.000 1.068 185 S HN 0.816 nan 8.310 nan 0.000 0.480 186 S N 2.554 118.441 115.700 0.312 0.000 2.532 186 S HA 0.860 5.330 4.470 -0.000 0.000 0.301 186 S C -0.870 173.534 174.600 -0.327 0.000 1.083 186 S CA -0.724 57.514 58.200 0.063 0.000 1.025 186 S CB 1.628 64.930 63.200 0.169 0.000 1.056 186 S HN 0.928 nan 8.310 nan 0.000 0.494 187 V N 1.481 120.977 119.914 -0.696 0.000 2.709 187 V HA 0.723 4.843 4.120 -0.000 0.000 0.308 187 V C -0.665 175.139 176.094 -0.484 0.000 1.062 187 V CA -0.172 61.637 62.300 -0.819 0.000 0.901 187 V CB 2.139 33.038 31.823 -1.540 0.000 1.003 187 V HN 1.140 nan 8.190 nan 0.000 0.425 188 T N 5.962 120.331 114.554 -0.308 0.000 2.770 188 T HA 0.702 5.052 4.350 -0.000 0.000 0.283 188 T C -0.837 173.770 174.700 -0.155 0.000 0.988 188 T CA -0.058 61.929 62.100 -0.188 0.000 0.957 188 T CB 0.731 69.540 68.868 -0.097 0.000 0.930 188 T HN 1.293 nan 8.240 nan 0.000 0.443 189 V N 3.549 123.389 119.914 -0.122 0.000 3.040 189 V HA 0.851 4.971 4.120 -0.000 0.000 0.312 189 V C -3.002 173.088 176.094 -0.006 0.000 1.115 189 V CA -3.145 59.120 62.300 -0.058 0.000 0.998 189 V CB 1.657 33.456 31.823 -0.040 0.000 1.042 189 V HN 0.564 nan 8.190 nan 0.000 0.433 190 P HA 0.250 nan 4.420 nan 0.000 0.268 190 P C 0.804 178.146 177.300 0.070 0.000 1.205 190 P CA 0.247 63.368 63.100 0.034 0.000 0.771 190 P CB 0.813 32.530 31.700 0.029 0.000 0.858 191 S N 1.243 116.984 115.700 0.068 0.000 2.400 191 S HA -0.154 4.316 4.470 -0.000 0.000 0.232 191 S C 1.746 176.397 174.600 0.086 0.000 1.025 191 S CA 1.850 60.108 58.200 0.096 0.000 0.993 191 S CB -0.834 62.408 63.200 0.070 0.000 0.808 191 S HN 0.673 nan 8.310 nan 0.000 0.478 192 S N 1.366 117.101 115.700 0.057 0.000 2.474 192 S HA -0.090 4.380 4.470 -0.000 0.000 0.235 192 S C 1.869 176.498 174.600 0.048 0.000 0.997 192 S CA 1.215 59.438 58.200 0.040 0.000 0.949 192 S CB -0.791 62.425 63.200 0.027 0.000 0.766 192 S HN 0.743 nan 8.310 nan 0.000 0.517 193 T N -3.661 110.943 114.554 0.083 0.000 3.031 193 T HA 0.155 4.504 4.350 -0.000 0.000 0.254 193 T C 0.013 174.815 174.700 0.169 0.000 1.060 193 T CA -0.263 61.899 62.100 0.103 0.000 1.135 193 T CB -0.315 68.614 68.868 0.102 0.000 0.896 193 T HN 0.554 nan 8.240 nan 0.000 0.472 194 W N 2.438 123.740 121.300 0.004 0.000 2.785 194 W HA 0.556 5.216 4.660 -0.000 0.000 0.333 194 W C -2.544 173.981 176.519 0.011 0.000 1.062 194 W CA -2.397 54.954 57.345 0.011 0.000 1.233 194 W CB 2.277 31.742 29.460 0.009 0.000 1.413 194 W HN -0.152 nan 8.180 nan 0.000 0.489 195 P HA -0.014 nan 4.420 nan 0.000 0.255 195 P C 1.247 178.187 177.300 -0.601 0.000 1.248 195 P CA 0.831 63.026 63.100 -1.508 0.000 0.807 195 P CB 0.270 30.974 31.700 -1.660 0.000 1.150 196 S N -0.743 114.779 115.700 -0.297 0.000 2.365 196 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 196 S C 0.948 175.490 174.600 -0.096 0.000 1.039 196 S CA 1.057 59.166 58.200 -0.152 0.000 1.033 196 S CB -0.781 62.373 63.200 -0.077 0.000 0.887 196 S HN 0.159 nan 8.310 nan 0.000 0.447 197 E N 1.802 121.977 120.200 -0.042 0.000 2.222 197 E HA 0.404 4.753 4.350 -0.000 0.000 0.267 197 E C -0.279 176.381 176.600 0.100 0.000 0.963 197 E CA -0.413 56.006 56.400 0.031 0.000 0.837 197 E CB 1.332 31.072 29.700 0.066 0.000 1.183 197 E HN 0.472 nan 8.360 nan 0.000 0.403 198 T N -1.792 112.835 114.554 0.121 0.000 2.832 198 T HA 0.443 4.793 4.350 -0.000 0.000 0.296 198 T C 0.090 174.945 174.700 0.258 0.000 0.968 198 T CA -0.668 61.545 62.100 0.188 0.000 1.107 198 T CB 0.483 69.425 68.868 0.123 0.000 0.916 198 T HN 0.116 nan 8.240 nan 0.000 0.517 199 V N 3.629 123.761 119.914 0.364 0.000 2.540 199 V HA 0.624 4.743 4.120 -0.000 0.000 0.302 199 V C 0.099 176.377 176.094 0.306 0.000 1.035 199 V CA -0.690 61.802 62.300 0.320 0.000 0.873 199 V CB 2.122 34.102 31.823 0.260 0.000 0.992 199 V HN 1.160 nan 8.190 nan 0.000 0.428 200 T N 3.251 117.965 114.554 0.268 0.000 2.881 200 T HA 0.363 4.713 4.350 -0.000 0.000 0.290 200 T C -0.331 174.304 174.700 -0.108 0.000 1.000 200 T CA -0.439 61.723 62.100 0.102 0.000 0.978 200 T CB 1.156 70.053 68.868 0.050 0.000 0.997 200 T HN 0.967 nan 8.240 nan 0.000 0.443 201 c N 3.147 121.447 118.600 -0.499 0.000 2.369 201 c HA 0.760 5.330 4.570 -0.000 0.000 0.358 201 c C -0.010 173.777 174.090 -0.505 0.000 1.274 201 c CA -1.239 54.486 56.329 -1.007 0.000 1.935 201 c CB -1.150 40.453 42.510 -1.512 0.000 2.431 201 c HN 0.854 nan 8.230 nan 0.000 0.545 202 N N 1.702 120.139 118.700 -0.439 0.000 2.408 202 N HA 0.652 5.392 4.740 -0.000 0.000 0.280 202 N C -1.085 174.273 175.510 -0.254 0.000 1.002 202 N CA -0.533 52.362 53.050 -0.258 0.000 0.907 202 N CB 1.774 40.159 38.487 -0.171 0.000 1.161 202 N HN 0.646 nan 8.380 nan 0.000 0.488 203 V N 0.631 120.425 119.914 -0.200 0.000 2.487 203 V HA 0.828 4.948 4.120 -0.000 0.000 0.298 203 V C -0.419 175.597 176.094 -0.131 0.000 1.028 203 V CA -0.936 61.254 62.300 -0.183 0.000 0.860 203 V CB 1.428 33.130 31.823 -0.202 0.000 0.991 203 V HN 0.822 nan 8.190 nan 0.000 0.427 204 A N 2.957 125.708 122.820 -0.115 0.000 2.331 204 A HA 0.703 5.023 4.320 -0.000 0.000 0.320 204 A C -0.612 176.946 177.584 -0.044 0.000 1.138 204 A CA -0.462 51.530 52.037 -0.074 0.000 0.790 204 A CB 0.686 19.642 19.000 -0.073 0.000 1.206 204 A HN 0.992 nan 8.150 nan 0.000 0.470 205 H N 4.714 123.703 119.070 -0.136 0.000 2.791 205 H HA 0.279 4.835 4.556 -0.000 0.000 0.272 205 H C -2.301 172.982 175.328 -0.074 0.000 1.188 205 H CA -1.842 54.127 56.048 -0.131 0.000 1.436 205 H CB 1.590 31.272 29.762 -0.134 0.000 1.467 205 H HN 0.383 nan 8.280 nan 0.000 0.500 206 P HA -0.139 nan 4.420 nan 0.000 0.216 206 P C 1.423 178.563 177.300 -0.266 0.000 1.150 206 P CA 1.665 64.639 63.100 -0.210 0.000 0.837 206 P CB 0.221 31.826 31.700 -0.158 0.000 0.786 207 A N 0.028 122.568 122.820 -0.466 0.000 1.940 207 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 207 A C 2.118 179.588 177.584 -0.191 0.000 1.176 207 A CA 2.294 54.131 52.037 -0.333 0.000 0.631 207 A CB -1.367 17.407 19.000 -0.376 0.000 0.814 207 A HN 0.367 nan 8.150 nan 0.000 0.446 208 S N -2.044 113.536 115.700 -0.199 0.000 2.557 208 S HA 0.300 4.770 4.470 -0.000 0.000 0.223 208 S C 0.478 175.086 174.600 0.013 0.000 0.969 208 S CA 0.604 58.823 58.200 0.033 0.000 0.927 208 S CB -0.286 63.058 63.200 0.240 0.000 0.806 208 S HN 0.684 nan 8.310 nan 0.000 0.489 209 S N 1.307 116.980 115.700 -0.046 0.000 3.608 209 S HA -0.124 4.346 4.470 -0.000 0.000 0.382 209 S C -0.093 174.505 174.600 -0.005 0.000 0.945 209 S CA 0.835 59.017 58.200 -0.031 0.000 1.256 209 S CB -2.037 61.150 63.200 -0.020 0.000 0.913 209 S HN 0.760 nan 8.310 nan 0.000 0.518 210 T N 2.538 117.097 114.554 0.009 0.000 2.797 210 T HA 0.510 4.860 4.350 -0.000 0.000 0.279 210 T C -0.062 174.631 174.700 -0.011 0.000 0.991 210 T CA -0.595 61.517 62.100 0.019 0.000 0.979 210 T CB 1.347 70.256 68.868 0.067 0.000 0.943 210 T HN 0.234 nan 8.240 nan 0.000 0.444 211 K N 2.662 123.046 120.400 -0.026 0.000 2.613 211 K HA 0.606 4.926 4.320 -0.000 0.000 0.248 211 K C -1.346 175.223 176.600 -0.052 0.000 0.959 211 K CA -0.665 55.595 56.287 -0.044 0.000 0.855 211 K CB 2.021 34.496 32.500 -0.041 0.000 1.143 211 K HN 0.317 nan 8.250 nan 0.000 0.437 212 V N 1.660 121.529 119.914 -0.074 0.000 2.680 212 V HA 0.398 4.518 4.120 -0.000 0.000 0.309 212 V C -0.755 175.279 176.094 -0.099 0.000 1.052 212 V CA -1.000 61.252 62.300 -0.080 0.000 0.908 212 V CB 2.116 33.882 31.823 -0.095 0.000 1.001 212 V HN 0.631 nan 8.190 nan 0.000 0.431 213 D N 3.093 123.445 120.400 -0.081 0.000 2.391 213 D HA 0.498 5.137 4.640 -0.000 0.000 0.245 213 D C -0.522 175.736 176.300 -0.070 0.000 1.069 213 D CA -0.495 53.453 54.000 -0.088 0.000 0.831 213 D CB 2.064 42.830 40.800 -0.057 0.000 1.204 213 D HN 0.278 nan 8.370 nan 0.000 0.503 214 K N 1.740 122.084 120.400 -0.092 0.000 2.450 214 K HA 0.261 4.581 4.320 -0.000 0.000 0.257 214 K C -0.193 176.405 176.600 -0.003 0.000 0.953 214 K CA -0.649 55.612 56.287 -0.043 0.000 0.844 214 K CB 2.677 35.145 32.500 -0.054 0.000 1.103 214 K HN 0.280 nan 8.250 nan 0.000 0.429 215 K N 3.656 124.088 120.400 0.053 0.000 2.298 215 K HA 0.197 4.516 4.320 -0.000 0.000 0.280 215 K C -0.034 176.667 176.600 0.168 0.000 1.032 215 K CA -0.547 55.810 56.287 0.117 0.000 0.958 215 K CB 0.549 33.117 32.500 0.114 0.000 0.978 215 K HN 0.352 nan 8.250 nan 0.000 0.472 216 I N 5.620 126.338 120.570 0.247 0.000 2.322 216 I HA 0.108 4.278 4.170 -0.000 0.000 0.292 216 I C -0.098 176.304 176.117 0.475 0.000 1.060 216 I CA -0.409 61.062 61.300 0.285 0.000 1.309 216 I CB 0.400 38.492 38.000 0.153 0.000 1.415 216 I HN 0.278 nan 8.210 nan 0.000 0.492 217 V N 8.805 128.939 119.914 0.367 0.000 2.547 217 V HA 0.410 4.530 4.120 -0.000 0.000 0.299 217 V C -1.972 174.354 176.094 0.387 0.000 1.040 217 V CA -1.753 60.743 62.300 0.327 0.000 0.913 217 V CB 1.668 33.594 31.823 0.172 0.000 0.992 217 V HN 0.570 nan 8.190 nan 0.000 0.449 218 P HA 0.143 nan 4.420 nan 0.000 0.268 218 P C -0.412 176.992 177.300 0.173 0.000 1.208 218 P CA -0.221 63.036 63.100 0.263 0.000 0.777 218 P CB 0.296 31.992 31.700 -0.007 0.000 0.875 219 R N 1.844 122.444 120.500 0.167 0.000 2.605 219 R HA 0.087 4.427 4.340 -0.000 0.000 0.271 219 R C 0.242 176.584 176.300 0.070 0.000 1.418 219 R CA 0.009 56.174 56.100 0.108 0.000 1.102 219 R CB -0.635 29.723 30.300 0.096 0.000 1.131 219 R HN 0.524 nan 8.270 nan 0.000 0.554 220 D N 0.000 120.435 120.400 0.059 0.000 6.856 220 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 220 D CA 0.000 54.023 54.000 0.038 0.000 0.868 220 D CB 0.000 40.819 40.800 0.031 0.000 0.688 220 D HN 0.000 nan 8.370 nan 0.000 0.683