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 2f1t_1_C DATA FIRST_RESID 2 DATA SEQUENCE EAGEFFMRAG SATVRPTEGX XXXXXXXGGF SVTNNTQLGL TFTYMATDNI DATA SEQUENCE GVELLAATPF RHKIGTRATG DIATVHHLPP TLMAQWYFGD ASSKFRPYVG DATA SEQUENCE AGINYTTFFD NGFNDHGKEA GLSDLSLKDS WGAAGQVGVD YLINRDWLVN DATA SEQUENCE MSVWYMDIDT TANYKLGGAQ QHDSVRLDPW VFMFSAGYRF H 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.522 176.600 -0.130 0.000 1.382 2 E CA 0.000 56.333 56.400 -0.111 0.000 0.976 2 E CB 0.000 29.578 29.700 -0.203 0.000 0.812 3 A N 1.048 123.810 122.820 -0.098 0.000 2.567 3 A HA 0.364 4.684 4.320 -0.000 0.000 0.240 3 A C 1.468 179.002 177.584 -0.084 0.000 1.053 3 A CA 1.625 53.603 52.037 -0.098 0.000 0.755 3 A CB -0.407 18.573 19.000 -0.032 0.000 0.978 3 A HN 0.611 nan 8.150 nan 0.000 0.507 4 G N 1.079 109.779 108.800 -0.166 0.000 2.241 4 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 4 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 4 G C 0.339 175.201 174.900 -0.063 0.000 0.998 4 G CA 0.494 45.586 45.100 -0.014 0.000 0.621 4 G HN 1.108 nan 8.290 nan 0.000 0.519 5 E N -0.332 119.754 120.200 -0.190 0.000 2.408 5 E HA 0.516 4.866 4.350 -0.000 0.000 0.259 5 E C -0.980 175.599 176.600 -0.035 0.000 1.110 5 E CA -0.565 55.746 56.400 -0.147 0.000 0.929 5 E CB 0.308 29.853 29.700 -0.259 0.000 0.971 5 E HN 0.419 nan 8.360 nan 0.000 0.438 6 F N 5.042 124.965 119.950 -0.045 0.000 2.617 6 F HA 0.385 4.912 4.527 -0.000 0.000 0.325 6 F C -1.813 174.084 175.800 0.162 0.000 1.179 6 F CA -0.870 57.152 58.000 0.037 0.000 0.965 6 F CB 0.720 39.775 39.000 0.092 0.000 1.232 6 F HN 0.394 nan 8.300 nan 0.000 0.461 7 F N 4.218 123.727 119.950 -0.736 0.000 2.593 7 F HA 0.899 5.426 4.527 -0.000 0.000 0.320 7 F C -1.427 173.965 175.800 -0.681 0.000 1.060 7 F CA -1.406 56.254 58.000 -0.567 0.000 0.940 7 F CB 1.893 40.648 39.000 -0.408 0.000 1.268 7 F HN 0.284 nan 8.300 nan 0.000 0.475 8 M N 2.344 121.820 119.600 -0.206 0.000 2.395 8 M HA 0.550 5.030 4.480 -0.000 0.000 0.307 8 M C -0.988 175.268 176.300 -0.074 0.000 1.091 8 M CA -0.615 54.512 55.300 -0.290 0.000 0.919 8 M CB 2.944 35.371 32.600 -0.288 0.000 1.662 8 M HN 0.656 nan 8.290 nan 0.000 0.440 9 R N 1.248 121.690 120.500 -0.097 0.000 2.637 9 R HA 0.893 5.233 4.340 -0.000 0.000 0.291 9 R C -1.115 175.155 176.300 -0.049 0.000 0.963 9 R CA -0.844 55.256 56.100 -0.001 0.000 0.901 9 R CB 2.171 32.520 30.300 0.082 0.000 1.160 9 R HN 0.798 nan 8.270 nan 0.000 0.457 10 A N 1.039 123.850 122.820 -0.016 0.000 2.414 10 A HA 0.907 5.227 4.320 -0.000 0.000 0.306 10 A C -0.490 177.088 177.584 -0.010 0.000 1.054 10 A CA -0.390 51.636 52.037 -0.018 0.000 0.724 10 A CB 2.122 21.116 19.000 -0.010 0.000 1.267 10 A HN 0.839 nan 8.150 nan 0.000 0.418 11 G N -0.239 108.564 108.800 0.005 0.000 2.325 11 G HA2 0.587 4.547 3.960 -0.000 0.000 0.295 11 G HA3 0.587 4.547 3.960 -0.000 0.000 0.295 11 G C -0.492 174.444 174.900 0.060 0.000 1.274 11 G CA 0.183 45.293 45.100 0.016 0.000 0.857 11 G HN 1.756 nan 8.290 nan 0.000 0.499 12 S N -1.000 114.772 115.700 0.121 0.000 2.585 12 S HA 0.777 5.247 4.470 -0.000 0.000 0.277 12 S C 0.000 174.697 174.600 0.161 0.000 1.241 12 S CA 0.261 58.536 58.200 0.125 0.000 1.041 12 S CB 1.798 65.091 63.200 0.155 0.000 0.987 12 S HN 2.112 nan 8.310 nan 0.000 0.512 13 A N 2.592 125.501 122.820 0.147 0.000 2.409 13 A HA 0.623 4.943 4.320 -0.000 0.000 0.300 13 A C -0.050 177.734 177.584 0.334 0.000 1.273 13 A CA -0.721 51.447 52.037 0.219 0.000 0.774 13 A CB 0.443 19.568 19.000 0.208 0.000 1.144 13 A HN 0.762 nan 8.150 nan 0.000 0.472 14 T N 1.816 116.568 114.554 0.331 0.000 2.799 14 T HA 0.459 4.808 4.350 -0.000 0.000 0.286 14 T C -0.129 174.796 174.700 0.375 0.000 0.973 14 T CA -0.168 62.144 62.100 0.353 0.000 1.035 14 T CB 1.238 70.269 68.868 0.270 0.000 0.932 14 T HN 0.358 nan 8.240 nan 0.000 0.469 15 V N 5.279 125.393 119.914 0.334 0.000 2.347 15 V HA 0.406 4.526 4.120 -0.000 0.000 0.280 15 V C 0.246 176.507 176.094 0.279 0.000 1.021 15 V CA -0.715 61.704 62.300 0.198 0.000 0.847 15 V CB 1.093 32.873 31.823 -0.071 0.000 0.990 15 V HN 0.730 nan 8.190 nan 0.000 0.444 16 R N 6.466 127.153 120.500 0.312 0.000 2.335 16 R HA 0.343 4.683 4.340 -0.000 0.000 0.302 16 R C -2.567 173.889 176.300 0.261 0.000 1.147 16 R CA -1.634 54.648 56.100 0.304 0.000 1.111 16 R CB 1.581 32.115 30.300 0.390 0.000 1.122 16 R HN 0.482 nan 8.270 nan 0.000 0.557 17 P HA -0.035 nan 4.420 nan 0.000 0.272 17 P C -0.449 176.954 177.300 0.172 0.000 1.248 17 P CA 0.006 63.156 63.100 0.083 0.000 0.799 17 P CB 0.662 32.348 31.700 -0.023 0.000 0.997 18 T N 0.574 115.221 114.554 0.154 0.000 2.833 18 T HA 0.206 4.556 4.350 -0.000 0.000 0.297 18 T C -0.772 174.007 174.700 0.133 0.000 1.015 18 T CA -0.392 61.824 62.100 0.194 0.000 0.963 18 T CB 0.078 69.100 68.868 0.256 0.000 0.955 18 T HN 0.272 nan 8.240 nan 0.000 0.449 19 E N 1.766 122.040 120.200 0.123 0.000 3.112 19 E HA 0.117 4.467 4.350 -0.000 0.000 0.342 19 E C 0.663 177.312 176.600 0.082 0.000 0.709 19 E CA 1.148 57.611 56.400 0.106 0.000 1.194 19 E CB -0.069 29.684 29.700 0.089 0.000 0.768 19 E HN 0.854 nan 8.360 nan 0.000 0.475 30 G N 0.504 109.353 108.800 0.083 0.000 2.349 30 G HA2 0.484 4.444 3.960 -0.000 0.000 0.281 30 G HA3 0.484 4.444 3.960 -0.000 0.000 0.281 30 G C -0.386 174.619 174.900 0.175 0.000 1.182 30 G CA -0.631 44.535 45.100 0.110 0.000 0.899 30 G HN 0.732 nan 8.290 nan 0.000 0.455 31 F N 4.674 124.629 119.950 0.009 0.000 2.334 31 F HA 0.556 5.083 4.527 0.000 0.000 0.367 31 F C 0.456 176.258 175.800 0.004 0.000 1.115 31 F CA -1.022 56.981 58.000 0.005 0.000 1.116 31 F CB 0.980 39.988 39.000 0.013 0.000 1.230 31 F HN 0.498 nan 8.300 nan 0.000 0.484 32 S N 4.858 120.611 115.700 0.088 0.000 2.607 32 S HA 0.836 5.306 4.470 -0.000 0.000 0.303 32 S C -1.126 173.447 174.600 -0.045 0.000 1.086 32 S CA -0.757 57.493 58.200 0.083 0.000 0.995 32 S CB 2.022 65.258 63.200 0.060 0.000 1.084 32 S HN 0.448 nan 8.310 nan 0.000 0.507 33 V N 1.556 121.482 119.914 0.020 0.000 2.555 33 V HA 0.489 4.609 4.120 -0.000 0.000 0.302 33 V C 0.700 176.822 176.094 0.046 0.000 1.038 33 V CA -0.664 61.627 62.300 -0.016 0.000 0.887 33 V CB 1.778 33.579 31.823 -0.037 0.000 0.991 33 V HN 1.063 nan 8.190 nan 0.000 0.434 34 T N 3.539 118.145 114.554 0.087 0.000 2.856 34 T HA 0.167 4.517 4.350 -0.000 0.000 0.306 34 T C 0.343 175.208 174.700 0.274 0.000 1.062 34 T CA -0.075 62.107 62.100 0.137 0.000 1.083 34 T CB 0.232 69.156 68.868 0.093 0.000 0.984 34 T HN 0.716 nan 8.240 nan 0.000 0.542 35 N N 2.084 120.900 118.700 0.194 0.000 2.408 35 N HA 0.471 5.211 4.740 -0.000 0.000 0.260 35 N C -0.581 175.040 175.510 0.186 0.000 1.242 35 N CA -0.353 52.833 53.050 0.227 0.000 0.959 35 N CB 0.554 39.127 38.487 0.144 0.000 1.201 35 N HN 0.631 nan 8.380 nan 0.000 0.511 36 N N -1.615 117.208 118.700 0.205 0.000 2.647 36 N HA 0.321 5.061 4.740 -0.000 0.000 0.259 36 N C -2.016 173.639 175.510 0.242 0.000 1.098 36 N CA -0.340 52.770 53.050 0.099 0.000 0.984 36 N CB 1.142 39.519 38.487 -0.184 0.000 1.683 36 N HN 0.277 nan 8.380 nan 0.000 0.501 37 T N 2.192 116.800 114.554 0.089 0.000 2.855 37 T HA 0.624 4.974 4.350 -0.000 0.000 0.281 37 T C -0.887 173.703 174.700 -0.183 0.000 1.007 37 T CA -0.566 61.576 62.100 0.070 0.000 1.009 37 T CB 1.458 70.359 68.868 0.055 0.000 0.983 37 T HN 0.313 nan 8.240 nan 0.000 0.455 38 Q N 0.885 120.503 119.800 -0.303 0.000 2.615 38 Q HA 0.420 4.760 4.340 -0.000 0.000 0.298 38 Q C -1.072 174.784 176.000 -0.240 0.000 1.023 38 Q CA -0.878 54.630 55.803 -0.492 0.000 0.768 38 Q CB 2.128 30.128 28.738 -1.229 0.000 1.500 38 Q HN 0.528 nan 8.270 nan 0.000 0.441 39 L N 1.549 122.648 121.223 -0.207 0.000 2.369 39 L HA 0.430 4.770 4.340 -0.000 0.000 0.279 39 L C -0.119 176.709 176.870 -0.069 0.000 1.108 39 L CA 0.170 54.953 54.840 -0.094 0.000 0.852 39 L CB 0.168 42.184 42.059 -0.072 0.000 1.169 39 L HN 0.670 nan 8.230 nan 0.000 0.452 40 G N 6.417 115.210 108.800 -0.012 0.000 2.372 40 G HA2 0.575 4.535 3.960 -0.000 0.000 0.323 40 G HA3 0.575 4.535 3.960 -0.000 0.000 0.323 40 G C -1.043 173.869 174.900 0.020 0.000 1.152 40 G CA -0.541 44.571 45.100 0.020 0.000 0.906 40 G HN 0.575 nan 8.290 nan 0.000 0.460 41 L N 1.782 123.026 121.223 0.035 0.000 2.365 41 L HA 0.696 5.036 4.340 -0.000 0.000 0.273 41 L C 0.225 177.106 176.870 0.020 0.000 1.000 41 L CA -0.846 53.976 54.840 -0.030 0.000 0.819 41 L CB 2.800 44.832 42.059 -0.044 0.000 1.284 41 L HN 0.704 nan 8.230 nan 0.000 0.418 42 T N -1.058 113.431 114.554 -0.109 0.000 2.893 42 T HA 0.703 5.053 4.350 -0.000 0.000 0.293 42 T C -0.953 173.626 174.700 -0.201 0.000 1.027 42 T CA -0.552 61.587 62.100 0.065 0.000 0.988 42 T CB 1.385 70.364 68.868 0.184 0.000 1.043 42 T HN 0.136 nan 8.240 nan 0.000 0.461 43 F N 1.128 121.071 119.950 -0.012 0.000 2.460 43 F HA 0.604 5.131 4.527 -0.000 0.000 0.341 43 F C 0.498 176.215 175.800 -0.139 0.000 1.130 43 F CA -0.769 57.183 58.000 -0.080 0.000 0.962 43 F CB 2.065 41.174 39.000 0.181 0.000 1.171 43 F HN 0.615 nan 8.300 nan 0.000 0.436 44 T N 2.548 116.856 114.554 -0.410 0.000 2.863 44 T HA 0.391 4.741 4.350 -0.000 0.000 0.285 44 T C -1.810 172.729 174.700 -0.270 0.000 1.009 44 T CA -0.652 61.184 62.100 -0.441 0.000 0.989 44 T CB 1.450 69.736 68.868 -0.970 0.000 1.004 44 T HN 0.414 nan 8.240 nan 0.000 0.455 45 Y N 3.299 123.574 120.300 -0.040 0.000 2.331 45 Y HA 0.502 5.052 4.550 -0.000 0.000 0.334 45 Y C -0.624 175.311 175.900 0.059 0.000 0.960 45 Y CA -1.479 56.680 58.100 0.098 0.000 1.130 45 Y CB 1.065 39.604 38.460 0.132 0.000 1.164 45 Y HN 0.410 nan 8.280 nan 0.000 0.458 46 M N 6.486 125.650 119.600 -0.726 0.000 2.266 46 M HA 0.223 4.703 4.480 -0.000 0.000 0.340 46 M C 1.066 177.064 176.300 -0.502 0.000 1.486 46 M CA 0.196 55.227 55.300 -0.448 0.000 1.209 46 M CB 0.172 32.574 32.600 -0.331 0.000 1.714 46 M HN 0.974 nan 8.290 nan 0.000 0.459 47 A N 4.027 126.792 122.820 -0.091 0.000 1.845 47 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 47 A C 0.972 178.573 177.584 0.029 0.000 1.195 47 A CA 2.051 54.149 52.037 0.101 0.000 0.616 47 A CB -0.225 18.865 19.000 0.150 0.000 0.832 47 A HN 0.747 nan 8.150 nan 0.000 0.443 48 T N -4.615 109.934 114.554 -0.007 0.000 3.755 48 T HA 0.453 4.803 4.350 -0.000 0.000 0.327 48 T C -0.614 174.046 174.700 -0.067 0.000 0.801 48 T CA 0.092 62.182 62.100 -0.016 0.000 1.026 48 T CB 0.801 69.691 68.868 0.036 0.000 1.040 48 T HN 0.222 nan 8.240 nan 0.000 0.470 49 D N 2.217 122.555 120.400 -0.105 0.000 3.015 49 D HA -0.244 4.396 4.640 -0.000 0.000 0.211 49 D C 1.103 177.263 176.300 -0.235 0.000 1.178 49 D CA 2.343 56.255 54.000 -0.147 0.000 0.905 49 D CB -0.331 40.410 40.800 -0.098 0.000 1.057 49 D HN 0.800 nan 8.370 nan 0.000 0.375 50 N N -1.651 116.878 118.700 -0.286 0.000 2.128 50 N HA 0.090 4.830 4.740 -0.000 0.000 0.276 50 N C 0.233 175.530 175.510 -0.356 0.000 1.008 50 N CA -0.190 52.488 53.050 -0.621 0.000 0.762 50 N CB 0.870 38.496 38.487 -1.435 0.000 1.811 50 N HN 0.095 nan 8.380 nan 0.000 0.722 51 I N 2.013 122.515 120.570 -0.113 0.000 2.352 51 I HA 0.441 4.611 4.170 -0.000 0.000 0.290 51 I C 0.405 176.581 176.117 0.098 0.000 1.036 51 I CA -0.237 61.110 61.300 0.078 0.000 1.336 51 I CB 1.453 39.547 38.000 0.158 0.000 1.407 51 I HN 0.003 nan 8.210 nan 0.000 0.497 52 G N 4.870 113.756 108.800 0.143 0.000 2.659 52 G HA2 0.624 4.584 3.960 -0.000 0.000 0.296 52 G HA3 0.624 4.584 3.960 -0.000 0.000 0.296 52 G C -1.505 173.479 174.900 0.140 0.000 1.369 52 G CA -0.443 44.755 45.100 0.163 0.000 0.937 52 G HN 0.280 nan 8.290 nan 0.000 0.485 53 V N 0.869 120.880 119.914 0.161 0.000 2.370 53 V HA 0.492 4.612 4.120 -0.000 0.000 0.283 53 V C -0.010 176.162 176.094 0.128 0.000 1.023 53 V CA -0.565 61.822 62.300 0.146 0.000 0.857 53 V CB 1.242 33.167 31.823 0.171 0.000 0.985 53 V HN 0.831 nan 8.190 nan 0.000 0.443 54 E N 4.361 124.628 120.200 0.112 0.000 2.195 54 E HA 0.580 4.930 4.350 -0.000 0.000 0.271 54 E C -1.602 175.123 176.600 0.209 0.000 0.923 54 E CA -0.690 55.791 56.400 0.136 0.000 0.790 54 E CB 1.930 31.701 29.700 0.118 0.000 1.155 54 E HN 0.566 nan 8.360 nan 0.000 0.402 55 L N 6.190 127.570 121.223 0.262 0.000 2.349 55 L HA 0.445 4.785 4.340 -0.000 0.000 0.278 55 L C -1.714 175.373 176.870 0.362 0.000 0.996 55 L CA -0.900 54.096 54.840 0.260 0.000 0.825 55 L CB 1.398 43.534 42.059 0.129 0.000 1.243 55 L HN 0.607 nan 8.230 nan 0.000 0.412 56 L N 5.498 126.905 121.223 0.306 0.000 2.282 56 L HA 0.829 5.169 4.340 -0.000 0.000 0.288 56 L C -0.497 176.454 176.870 0.134 0.000 1.033 56 L CA 0.127 55.087 54.840 0.201 0.000 0.807 56 L CB 1.391 43.402 42.059 -0.080 0.000 1.209 56 L HN 0.737 nan 8.230 nan 0.000 0.423 57 A N 3.927 126.856 122.820 0.182 0.000 2.479 57 A HA 1.055 5.375 4.320 -0.000 0.000 0.296 57 A C -1.139 176.517 177.584 0.121 0.000 1.121 57 A CA -0.031 52.100 52.037 0.157 0.000 0.743 57 A CB 1.667 20.812 19.000 0.242 0.000 1.323 57 A HN 1.393 nan 8.150 nan 0.000 0.415 58 A N -0.501 122.376 122.820 0.096 0.000 2.586 58 A HA 0.775 5.095 4.320 -0.000 0.000 0.290 58 A C -0.201 177.367 177.584 -0.026 0.000 1.086 58 A CA -0.244 51.816 52.037 0.037 0.000 0.665 58 A CB 0.282 19.349 19.000 0.113 0.000 1.279 58 A HN 1.058 nan 8.150 nan 0.000 0.423 59 T N 2.957 117.426 114.554 -0.142 0.000 2.868 59 T HA 0.494 4.844 4.350 -0.000 0.000 0.292 59 T C -2.405 172.174 174.700 -0.201 0.000 1.028 59 T CA -0.487 61.527 62.100 -0.143 0.000 1.059 59 T CB 0.400 69.162 68.868 -0.177 0.000 0.991 59 T HN 0.552 nan 8.240 nan 0.000 0.531 60 P HA 0.143 nan 4.420 nan 0.000 0.267 60 P C -0.844 176.337 177.300 -0.197 0.000 1.205 60 P CA -0.175 62.923 63.100 -0.004 0.000 0.765 60 P CB 0.167 32.013 31.700 0.243 0.000 0.828 61 F N 2.773 122.507 119.950 -0.359 0.000 2.412 61 F HA 0.311 4.838 4.527 0.000 0.000 0.348 61 F C 1.691 177.206 175.800 -0.475 0.000 1.102 61 F CA 0.058 57.754 58.000 -0.506 0.000 1.196 61 F CB 0.862 39.351 39.000 -0.851 0.000 1.144 61 F HN 0.219 nan 8.300 nan 0.000 0.541 62 R N 3.927 124.232 120.500 -0.324 0.000 2.343 62 R HA 0.377 4.717 4.340 -0.000 0.000 0.320 62 R C -1.330 174.669 176.300 -0.501 0.000 0.956 62 R CA -0.491 55.340 56.100 -0.447 0.000 0.836 62 R CB 0.567 30.711 30.300 -0.261 0.000 1.151 62 R HN 0.680 nan 8.270 nan 0.000 0.450 63 H N 2.785 121.728 119.070 -0.212 0.000 2.747 63 H HA 0.412 4.968 4.556 0.000 0.000 0.371 63 H C -0.675 174.567 175.328 -0.142 0.000 1.161 63 H CA -0.848 55.141 56.048 -0.098 0.000 1.167 63 H CB 2.190 31.947 29.762 -0.009 0.000 1.732 63 H HN 0.404 nan 8.280 nan 0.000 0.544 64 K N 1.772 122.190 120.400 0.030 0.000 2.259 64 K HA 0.465 4.785 4.320 -0.000 0.000 0.249 64 K C -0.596 175.943 176.600 -0.101 0.000 0.942 64 K CA -0.837 55.415 56.287 -0.058 0.000 0.816 64 K CB 2.013 34.481 32.500 -0.053 0.000 1.155 64 K HN 0.290 nan 8.250 nan 0.000 0.428 65 I N 1.031 121.488 120.570 -0.187 0.000 2.530 65 I HA 0.633 4.803 4.170 -0.000 0.000 0.297 65 I C 0.350 176.305 176.117 -0.270 0.000 1.011 65 I CA -0.580 60.526 61.300 -0.324 0.000 1.107 65 I CB 1.161 38.857 38.000 -0.506 0.000 1.285 65 I HN 0.823 nan 8.210 nan 0.000 0.436 66 G N 3.082 111.716 108.800 -0.278 0.000 2.489 66 G HA2 0.522 4.482 3.960 -0.000 0.000 0.291 66 G HA3 0.522 4.482 3.960 -0.000 0.000 0.291 66 G C -1.500 173.328 174.900 -0.120 0.000 1.487 66 G CA -0.459 44.532 45.100 -0.182 0.000 0.795 66 G HN 0.478 nan 8.290 nan 0.000 0.513 67 T N 0.487 114.988 114.554 -0.088 0.000 2.895 67 T HA 0.366 4.716 4.350 -0.000 0.000 0.283 67 T C 1.661 176.339 174.700 -0.038 0.000 1.014 67 T CA -0.708 61.372 62.100 -0.035 0.000 1.037 67 T CB 1.735 70.587 68.868 -0.027 0.000 1.006 67 T HN 0.722 nan 8.240 nan 0.000 0.468 68 R N 1.038 121.532 120.500 -0.011 0.000 2.285 68 R HA 0.070 4.410 4.340 -0.000 0.000 0.213 68 R C 1.700 177.994 176.300 -0.010 0.000 1.068 68 R CA 1.000 57.095 56.100 -0.008 0.000 1.004 68 R CB -0.472 29.831 30.300 0.006 0.000 0.873 68 R HN 0.568 nan 8.270 nan 0.000 0.467 69 A N 1.460 124.273 122.820 -0.013 0.000 1.943 69 A HA -0.054 4.266 4.320 -0.000 0.000 0.213 69 A C 2.116 179.688 177.584 -0.020 0.000 1.181 69 A CA 1.267 53.301 52.037 -0.005 0.000 0.653 69 A CB -0.201 18.802 19.000 0.004 0.000 0.833 69 A HN 0.543 nan 8.150 nan 0.000 0.451 70 T N -4.474 110.029 114.554 -0.087 0.000 3.015 70 T HA 0.461 4.811 4.350 -0.000 0.000 0.250 70 T C 1.218 175.760 174.700 -0.264 0.000 1.057 70 T CA 1.165 63.122 62.100 -0.239 0.000 1.066 70 T CB -0.105 68.537 68.868 -0.376 0.000 0.959 70 T HN 1.855 nan 8.240 nan 0.000 0.488 71 G N 1.923 110.639 108.800 -0.141 0.000 2.681 71 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.220 71 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.220 71 G C -1.208 173.610 174.900 -0.137 0.000 1.353 71 G CA -0.466 44.574 45.100 -0.100 0.000 0.872 71 G HN 0.483 nan 8.290 nan 0.000 0.557 72 D N 0.093 120.436 120.400 -0.094 0.000 2.478 72 D HA 0.306 4.946 4.640 -0.000 0.000 0.234 72 D C 1.373 177.606 176.300 -0.112 0.000 1.154 72 D CA 1.369 55.313 54.000 -0.094 0.000 0.874 72 D CB 0.815 41.581 40.800 -0.056 0.000 1.198 72 D HN 1.091 nan 8.370 nan 0.000 0.455 73 I N -2.107 118.406 120.570 -0.096 0.000 4.620 73 I HA 0.545 4.715 4.170 -0.000 0.000 0.347 73 I C -0.205 175.954 176.117 0.069 0.000 1.302 73 I CA -0.521 60.766 61.300 -0.021 0.000 1.277 73 I CB 0.223 38.200 38.000 -0.038 0.000 1.566 73 I HN 0.327 nan 8.210 nan 0.000 0.547 74 A N 0.194 122.965 122.820 -0.082 0.000 2.586 74 A HA 0.740 5.060 4.320 -0.000 0.000 0.296 74 A C -0.666 176.797 177.584 -0.202 0.000 1.040 74 A CA 0.138 52.042 52.037 -0.222 0.000 0.701 74 A CB 0.544 19.168 19.000 -0.627 0.000 1.277 74 A HN 0.399 nan 8.150 nan 0.000 0.413 75 T N -0.267 114.180 114.554 -0.179 0.000 2.887 75 T HA 0.758 5.108 4.350 -0.000 0.000 0.288 75 T C -0.924 173.666 174.700 -0.184 0.000 1.021 75 T CA -0.453 61.550 62.100 -0.163 0.000 1.000 75 T CB 1.322 70.115 68.868 -0.125 0.000 1.034 75 T HN 1.378 nan 8.240 nan 0.000 0.467 76 V N 3.764 123.553 119.914 -0.209 0.000 3.001 76 V HA 0.629 4.749 4.120 -0.000 0.000 0.314 76 V C -0.702 175.151 176.094 -0.402 0.000 1.099 76 V CA -0.893 61.321 62.300 -0.144 0.000 0.989 76 V CB 2.191 34.054 31.823 0.067 0.000 1.040 76 V HN 0.969 nan 8.190 nan 0.000 0.434 77 H N 2.987 121.954 119.070 -0.171 0.000 2.821 77 H HA 0.676 5.232 4.556 -0.000 0.000 0.373 77 H C -1.141 173.744 175.328 -0.738 0.000 1.165 77 H CA -0.401 55.343 56.048 -0.506 0.000 1.154 77 H CB 2.458 31.722 29.762 -0.829 0.000 1.765 77 H HN 0.958 nan 8.280 nan 0.000 0.549 78 H N 0.379 119.100 119.070 -0.582 0.000 3.068 78 H HA 0.321 4.877 4.556 0.000 0.000 0.342 78 H C -1.912 173.347 175.328 -0.116 0.000 1.284 78 H CA -0.788 54.917 56.048 -0.572 0.000 1.181 78 H CB 1.124 30.287 29.762 -0.999 0.000 1.898 78 H HN 0.406 nan 8.280 nan 0.000 0.540 79 L N 3.174 124.464 121.223 0.110 0.000 2.325 79 L HA 0.359 4.699 4.340 -0.000 0.000 0.281 79 L C -2.252 174.609 176.870 -0.015 0.000 1.004 79 L CA -1.685 53.223 54.840 0.114 0.000 0.823 79 L CB 2.681 44.812 42.059 0.120 0.000 1.236 79 L HN 0.497 nan 8.230 nan 0.000 0.415 80 P HA 0.230 nan 4.420 nan 0.000 0.253 80 P C -2.553 174.681 177.300 -0.110 0.000 1.863 80 P CA -1.541 61.487 63.100 -0.120 0.000 1.145 80 P CB 0.130 31.744 31.700 -0.144 0.000 1.666 81 P HA -0.046 nan 4.420 nan 0.000 0.263 81 P C -0.435 176.876 177.300 0.018 0.000 1.168 81 P CA 1.237 64.336 63.100 -0.001 0.000 0.759 81 P CB 0.408 32.129 31.700 0.036 0.000 0.782 82 T N 3.655 118.262 114.554 0.088 0.000 2.916 82 T HA 0.454 4.804 4.350 -0.000 0.000 0.298 82 T C -0.359 174.492 174.700 0.251 0.000 1.031 82 T CA -0.548 61.663 62.100 0.186 0.000 0.993 82 T CB 1.339 70.398 68.868 0.318 0.000 1.045 82 T HN 0.295 nan 8.240 nan 0.000 0.454 83 L N 4.050 125.397 121.223 0.208 0.000 2.317 83 L HA 0.732 5.072 4.340 -0.000 0.000 0.281 83 L C -0.929 176.038 176.870 0.162 0.000 1.024 83 L CA -0.735 54.212 54.840 0.178 0.000 0.810 83 L CB 1.075 43.216 42.059 0.136 0.000 1.240 83 L HN 0.535 nan 8.230 nan 0.000 0.427 84 M N 3.668 123.348 119.600 0.133 0.000 2.433 84 M HA 0.433 4.913 4.480 -0.000 0.000 0.290 84 M C -0.850 175.483 176.300 0.054 0.000 1.173 84 M CA -0.481 54.860 55.300 0.068 0.000 0.905 84 M CB 2.086 34.676 32.600 -0.017 0.000 1.692 84 M HN 0.568 nan 8.290 nan 0.000 0.462 85 A N 2.771 125.616 122.820 0.042 0.000 2.274 85 A HA 0.688 5.008 4.320 -0.000 0.000 0.309 85 A C -0.595 177.005 177.584 0.027 0.000 1.226 85 A CA -0.389 51.680 52.037 0.053 0.000 0.853 85 A CB 0.675 19.711 19.000 0.060 0.000 1.146 85 A HN 0.823 nan 8.150 nan 0.000 0.518 86 Q N 1.588 121.398 119.800 0.017 0.000 2.399 86 Q HA 0.456 4.796 4.340 -0.000 0.000 0.276 86 Q C -1.285 174.700 176.000 -0.024 0.000 1.098 86 Q CA -0.579 55.182 55.803 -0.070 0.000 0.827 86 Q CB 2.648 31.204 28.738 -0.305 0.000 1.386 86 Q HN 0.842 nan 8.270 nan 0.000 0.443 87 W N 2.661 123.808 121.300 -0.255 0.000 2.499 87 W HA 0.393 5.053 4.660 0.000 0.000 0.320 87 W C -1.962 174.360 176.519 -0.329 0.000 1.010 87 W CA -0.633 56.556 57.345 -0.260 0.000 1.267 87 W CB 0.828 30.100 29.460 -0.313 0.000 1.316 87 W HN 0.724 nan 8.180 nan 0.000 0.431 88 Y N 6.038 125.824 120.300 -0.857 0.000 2.404 88 Y HA 0.220 4.770 4.550 0.000 0.000 0.344 88 Y C 0.312 175.830 175.900 -0.636 0.000 0.970 88 Y CA -0.370 57.450 58.100 -0.467 0.000 1.180 88 Y CB 0.318 38.593 38.460 -0.308 0.000 1.138 88 Y HN 0.113 nan 8.280 nan 0.000 0.510 89 F N 1.904 121.838 119.950 -0.028 0.000 2.545 89 F HA 0.381 4.908 4.527 -0.000 0.000 0.348 89 F C 1.238 177.093 175.800 0.091 0.000 1.163 89 F CA 0.773 58.848 58.000 0.126 0.000 1.331 89 F CB 0.003 39.150 39.000 0.246 0.000 1.138 89 F HN 0.721 nan 8.300 nan 0.000 0.602 90 G N 1.445 110.419 108.800 0.290 0.000 2.796 90 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.571 90 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.571 90 G C -1.342 173.601 174.900 0.070 0.000 1.370 90 G CA -0.463 44.745 45.100 0.179 0.000 0.856 90 G HN 0.928 nan 8.290 nan 0.000 0.538 91 D N -0.187 120.243 120.400 0.050 0.000 2.442 91 D HA 0.624 5.264 4.640 -0.000 0.000 0.254 91 D C 1.554 177.836 176.300 -0.031 0.000 1.069 91 D CA 0.040 54.040 54.000 0.001 0.000 1.017 91 D CB 1.462 42.273 40.800 0.018 0.000 1.172 91 D HN 1.190 nan 8.370 nan 0.000 0.561 92 A N 0.752 123.536 122.820 -0.059 0.000 1.927 92 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 92 A C 2.197 179.744 177.584 -0.062 0.000 1.185 92 A CA 2.640 54.627 52.037 -0.083 0.000 0.639 92 A CB -1.022 17.934 19.000 -0.073 0.000 0.820 92 A HN 0.583 nan 8.150 nan 0.000 0.451 93 S N 0.312 115.994 115.700 -0.031 0.000 2.419 93 S HA -0.074 4.396 4.470 -0.000 0.000 0.233 93 S C 1.224 175.825 174.600 0.002 0.000 1.016 93 S CA 1.038 59.227 58.200 -0.018 0.000 0.974 93 S CB -0.891 62.307 63.200 -0.002 0.000 0.786 93 S HN 0.871 nan 8.310 nan 0.000 0.492 94 S N 0.653 116.365 115.700 0.022 0.000 2.560 94 S HA 0.221 4.691 4.470 -0.000 0.000 0.284 94 S C 0.392 175.027 174.600 0.059 0.000 1.327 94 S CA -0.438 57.804 58.200 0.069 0.000 1.055 94 S CB 0.763 64.028 63.200 0.108 0.000 0.868 94 S HN 0.454 nan 8.310 nan 0.000 0.506 95 K N 0.323 120.799 120.400 0.127 0.000 2.358 95 K HA 0.232 4.552 4.320 -0.000 0.000 0.200 95 K C -0.793 175.962 176.600 0.258 0.000 1.030 95 K CA 0.176 56.525 56.287 0.104 0.000 1.097 95 K CB 0.251 32.825 32.500 0.122 0.000 0.862 95 K HN 0.643 nan 8.250 nan 0.000 0.534 96 F N 2.112 122.175 119.950 0.187 0.000 2.691 96 F HA 0.288 4.814 4.527 -0.000 0.000 0.371 96 F C -0.750 175.156 175.800 0.177 0.000 1.159 96 F CA -0.758 57.380 58.000 0.230 0.000 1.174 96 F CB 0.645 39.749 39.000 0.173 0.000 1.419 96 F HN -0.314 nan 8.300 nan 0.000 0.514 97 R N 4.988 125.641 120.500 0.255 0.000 2.346 97 R HA 0.335 4.675 4.340 -0.000 0.000 0.309 97 R C -2.658 173.919 176.300 0.461 0.000 1.119 97 R CA -1.669 54.625 56.100 0.323 0.000 1.112 97 R CB 0.671 31.094 30.300 0.204 0.000 1.132 97 R HN 0.270 nan 8.270 nan 0.000 0.538 98 P HA 0.053 nan 4.420 nan 0.000 0.272 98 P C -1.274 176.394 177.300 0.614 0.000 1.240 98 P CA -0.084 63.236 63.100 0.367 0.000 0.791 98 P CB 0.439 32.229 31.700 0.150 0.000 0.978 99 Y N -2.845 117.652 120.300 0.328 0.000 2.656 99 Y HA 0.720 5.270 4.550 -0.000 0.000 0.334 99 Y C -1.849 174.175 175.900 0.207 0.000 1.179 99 Y CA -1.378 56.883 58.100 0.269 0.000 1.050 99 Y CB 0.481 38.758 38.460 -0.304 0.000 1.308 99 Y HN 0.053 nan 8.280 nan 0.000 0.456 100 V N 1.231 121.337 119.914 0.319 0.000 2.823 100 V HA 0.970 5.090 4.120 -0.000 0.000 0.312 100 V C -0.105 176.047 176.094 0.096 0.000 1.072 100 V CA -0.186 62.214 62.300 0.167 0.000 0.937 100 V CB 1.725 33.701 31.823 0.255 0.000 1.013 100 V HN 1.245 nan 8.190 nan 0.000 0.430 101 G N 1.640 110.439 108.800 -0.002 0.000 2.706 101 G HA2 0.817 4.777 3.960 -0.000 0.000 0.297 101 G HA3 0.817 4.777 3.960 -0.000 0.000 0.297 101 G C -1.325 173.535 174.900 -0.067 0.000 1.403 101 G CA -0.153 44.921 45.100 -0.044 0.000 0.954 101 G HN 1.129 nan 8.290 nan 0.000 0.500 102 A N -0.198 122.604 122.820 -0.029 0.000 2.435 102 A HA 1.055 5.375 4.320 -0.000 0.000 0.304 102 A C 0.197 177.789 177.584 0.012 0.000 1.064 102 A CA -0.029 52.003 52.037 -0.008 0.000 0.727 102 A CB 2.032 21.039 19.000 0.012 0.000 1.284 102 A HN 2.256 nan 8.150 nan 0.000 0.415 103 G N -0.049 108.772 108.800 0.035 0.000 2.428 103 G HA2 0.570 4.530 3.960 -0.000 0.000 0.304 103 G HA3 0.570 4.530 3.960 -0.000 0.000 0.304 103 G C -1.220 173.739 174.900 0.098 0.000 1.303 103 G CA -0.014 45.129 45.100 0.072 0.000 0.825 103 G HN 1.494 nan 8.290 nan 0.000 0.484 104 I N -0.507 120.142 120.570 0.131 0.000 2.493 104 I HA 0.606 4.776 4.170 -0.000 0.000 0.298 104 I C -0.838 175.377 176.117 0.164 0.000 0.998 104 I CA -1.122 60.277 61.300 0.164 0.000 1.137 104 I CB 1.540 39.672 38.000 0.220 0.000 1.310 104 I HN 0.558 nan 8.210 nan 0.000 0.445 105 N N 4.391 123.170 118.700 0.131 0.000 2.443 105 N HA 0.373 5.113 4.740 -0.000 0.000 0.293 105 N C -2.086 173.386 175.510 -0.063 0.000 1.159 105 N CA -0.198 52.876 53.050 0.041 0.000 0.904 105 N CB 2.284 40.758 38.487 -0.020 0.000 1.214 105 N HN 0.713 nan 8.380 nan 0.000 0.513 106 Y N 0.945 121.010 120.300 -0.392 0.000 2.307 106 Y HA 0.343 4.893 4.550 -0.000 0.000 0.323 106 Y C -1.422 174.199 175.900 -0.465 0.000 1.100 106 Y CA -0.487 57.143 58.100 -0.782 0.000 1.140 106 Y CB 0.938 38.706 38.460 -1.153 0.000 1.159 106 Y HN 0.383 nan 8.280 nan 0.000 0.436 107 T N 4.459 118.496 114.554 -0.861 0.000 2.823 107 T HA 0.549 4.899 4.350 -0.000 0.000 0.279 107 T C -0.712 173.521 174.700 -0.780 0.000 0.998 107 T CA -0.685 60.975 62.100 -0.732 0.000 0.994 107 T CB 1.497 70.049 68.868 -0.527 0.000 0.960 107 T HN 0.556 nan 8.240 nan 0.000 0.448 108 T N 3.470 117.669 114.554 -0.591 0.000 2.892 108 T HA 0.492 4.842 4.350 -0.000 0.000 0.311 108 T C -0.374 174.346 174.700 0.034 0.000 1.033 108 T CA -0.478 61.499 62.100 -0.205 0.000 0.991 108 T CB 0.008 68.799 68.868 -0.128 0.000 0.981 108 T HN 0.315 nan 8.240 nan 0.000 0.457 109 F N 3.527 123.533 119.950 0.094 0.000 2.399 109 F HA 0.729 5.256 4.527 -0.000 0.000 0.313 109 F C 0.309 176.257 175.800 0.247 0.000 1.202 109 F CA -0.585 57.456 58.000 0.067 0.000 1.192 109 F CB 0.544 39.546 39.000 0.005 0.000 1.256 109 F HN 0.618 nan 8.300 nan 0.000 0.558 110 F N -1.862 118.249 119.950 0.268 0.000 2.843 110 F HA 0.319 4.846 4.527 -0.000 0.000 0.323 110 F C -0.786 175.125 175.800 0.185 0.000 1.142 110 F CA -2.068 56.036 58.000 0.173 0.000 0.925 110 F CB 0.147 39.203 39.000 0.093 0.000 1.277 110 F HN 0.388 nan 8.300 nan 0.000 0.446 111 D N 1.538 122.154 120.400 0.360 0.000 2.737 111 D HA -0.199 4.441 4.640 -0.000 0.000 0.238 111 D C -1.216 175.227 176.300 0.237 0.000 1.157 111 D CA 0.929 55.075 54.000 0.242 0.000 0.694 111 D CB -0.719 40.185 40.800 0.173 0.000 1.021 111 D HN 0.740 nan 8.370 nan 0.000 0.420 112 N N 0.268 119.058 118.700 0.149 0.000 2.405 112 N HA 0.764 5.504 4.740 -0.000 0.000 0.299 112 N C 0.398 175.907 175.510 -0.001 0.000 1.075 112 N CA 0.193 53.276 53.050 0.056 0.000 0.884 112 N CB 1.927 40.425 38.487 0.019 0.000 1.194 112 N HN 0.373 nan 8.380 nan 0.000 0.491 113 G N 0.530 109.275 108.800 -0.092 0.000 2.667 113 G HA2 0.485 4.444 3.960 -0.000 0.000 0.294 113 G HA3 0.485 4.444 3.960 -0.000 0.000 0.294 113 G C -1.545 173.256 174.900 -0.164 0.000 1.467 113 G CA -0.664 44.388 45.100 -0.080 0.000 0.852 113 G HN 0.269 nan 8.290 nan 0.000 0.521 114 F N 1.826 121.788 119.950 0.020 0.000 2.389 114 F HA 0.305 4.832 4.527 -0.000 0.000 0.337 114 F C 1.381 177.185 175.800 0.007 0.000 1.112 114 F CA -0.685 57.311 58.000 -0.006 0.000 1.192 114 F CB 1.087 40.077 39.000 -0.017 0.000 1.185 114 F HN 0.542 nan 8.300 nan 0.000 0.552 115 N N 1.259 120.070 118.700 0.184 0.000 2.354 115 N HA -0.026 4.714 4.740 -0.000 0.000 0.246 115 N C 0.318 175.915 175.510 0.145 0.000 1.285 115 N CA -0.261 52.863 53.050 0.124 0.000 0.925 115 N CB 0.467 39.006 38.487 0.086 0.000 1.174 115 N HN 0.523 nan 8.380 nan 0.000 0.478 116 D N -0.375 120.091 120.400 0.110 0.000 2.133 116 D HA -0.230 4.410 4.640 -0.000 0.000 0.192 116 D C 1.561 177.928 176.300 0.112 0.000 1.001 116 D CA 1.468 55.522 54.000 0.089 0.000 0.844 116 D CB -0.561 40.273 40.800 0.057 0.000 0.944 116 D HN 0.666 nan 8.370 nan 0.000 0.447 117 H N 0.391 119.474 119.070 0.022 0.000 2.353 117 H HA -0.098 4.458 4.556 0.000 0.000 0.298 117 H C 2.067 177.393 175.328 -0.003 0.000 1.103 117 H CA 2.038 58.091 56.048 0.008 0.000 1.293 117 H CB -0.621 29.146 29.762 0.009 0.000 1.372 117 H HN 0.190 nan 8.280 nan 0.000 0.501 118 G N 1.277 110.210 108.800 0.221 0.000 2.484 118 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.215 118 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.215 118 G C 1.801 176.676 174.900 -0.042 0.000 1.219 118 G CA 1.472 46.630 45.100 0.096 0.000 0.791 118 G HN 0.594 nan 8.290 nan 0.000 0.550 119 K N 0.427 120.825 120.400 -0.004 0.000 2.074 119 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 119 K C 2.037 178.608 176.600 -0.048 0.000 1.048 119 K CA 1.752 58.003 56.287 -0.060 0.000 0.926 119 K CB -0.430 32.088 32.500 0.030 0.000 0.713 119 K HN 0.362 nan 8.250 nan 0.000 0.444 120 E N 1.348 121.545 120.200 -0.005 0.000 2.338 120 E HA -0.093 4.257 4.350 -0.000 0.000 0.197 120 E C 1.558 178.144 176.600 -0.024 0.000 1.007 120 E CA 1.006 57.394 56.400 -0.020 0.000 0.849 120 E CB 0.025 29.705 29.700 -0.033 0.000 0.774 120 E HN 0.483 nan 8.360 nan 0.000 0.506 121 A N -0.049 122.772 122.820 0.001 0.000 2.218 121 A HA 0.289 4.609 4.320 -0.000 0.000 0.209 121 A C 1.511 179.054 177.584 -0.068 0.000 1.168 121 A CA 0.945 52.986 52.037 0.006 0.000 0.804 121 A CB -0.045 18.999 19.000 0.073 0.000 0.834 121 A HN 0.370 nan 8.150 nan 0.000 0.482 122 G N -1.342 107.393 108.800 -0.109 0.000 2.151 122 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.156 122 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.156 122 G C -0.412 174.346 174.900 -0.236 0.000 1.017 122 G CA -0.125 44.897 45.100 -0.129 0.000 0.686 122 G HN 0.225 nan 8.290 nan 0.000 0.503 123 L N 0.875 121.857 121.223 -0.402 0.000 2.330 123 L HA 0.955 5.295 4.340 -0.000 0.000 0.271 123 L C 0.648 177.223 176.870 -0.492 0.000 1.013 123 L CA -0.114 54.256 54.840 -0.784 0.000 0.816 123 L CB 1.481 42.359 42.059 -1.967 0.000 1.287 123 L HN 0.936 nan 8.230 nan 0.000 0.435 124 S N -0.620 114.915 115.700 -0.276 0.000 2.611 124 S HA 0.373 4.843 4.470 -0.000 0.000 0.270 124 S C -1.614 173.147 174.600 0.269 0.000 1.131 124 S CA -1.016 57.243 58.200 0.098 0.000 0.826 124 S CB 1.695 64.921 63.200 0.042 0.000 1.095 124 S HN 0.644 nan 8.310 nan 0.000 0.461 125 D N 0.475 121.028 120.400 0.255 0.000 3.205 125 D HA -0.133 4.507 4.640 -0.000 0.000 0.227 125 D C -0.541 175.921 176.300 0.269 0.000 1.171 125 D CA 0.748 54.874 54.000 0.210 0.000 0.929 125 D CB -0.722 40.159 40.800 0.135 0.000 0.900 125 D HN 0.616 nan 8.370 nan 0.000 0.404 126 L N 0.646 122.026 121.223 0.261 0.000 2.416 126 L HA 0.550 4.890 4.340 -0.000 0.000 0.262 126 L C 0.428 177.357 176.870 0.098 0.000 1.093 126 L CA -0.073 54.878 54.840 0.184 0.000 0.801 126 L CB 1.174 43.188 42.059 -0.075 0.000 1.191 126 L HN 0.500 nan 8.230 nan 0.000 0.459 127 S N 2.463 118.202 115.700 0.065 0.000 2.678 127 S HA 0.521 4.991 4.470 -0.000 0.000 0.290 127 S C -1.585 173.015 174.600 0.001 0.000 1.047 127 S CA -0.992 57.239 58.200 0.052 0.000 0.851 127 S CB 1.141 64.378 63.200 0.063 0.000 1.058 127 S HN 0.320 nan 8.310 nan 0.000 0.451 128 L N 1.747 122.960 121.223 -0.016 0.000 2.408 128 L HA 0.634 4.974 4.340 -0.000 0.000 0.268 128 L C -0.057 176.784 176.870 -0.048 0.000 0.986 128 L CA -0.537 54.215 54.840 -0.148 0.000 0.820 128 L CB 1.904 43.659 42.059 -0.506 0.000 1.303 128 L HN 0.870 nan 8.230 nan 0.000 0.411 129 K N 1.416 121.790 120.400 -0.044 0.000 2.237 129 K HA 0.180 4.500 4.320 -0.000 0.000 0.270 129 K C -0.376 176.296 176.600 0.121 0.000 1.015 129 K CA -0.584 55.740 56.287 0.062 0.000 0.949 129 K CB 0.638 33.174 32.500 0.061 0.000 0.976 129 K HN 0.553 nan 8.250 nan 0.000 0.472 130 D N 0.669 121.206 120.400 0.227 0.000 2.325 130 D HA -0.033 4.607 4.640 -0.000 0.000 0.237 130 D C -0.159 176.297 176.300 0.260 0.000 1.328 130 D CA 0.466 54.635 54.000 0.282 0.000 0.918 130 D CB 0.785 41.825 40.800 0.401 0.000 1.156 130 D HN 0.412 nan 8.370 nan 0.000 0.485 131 S N -1.200 114.606 115.700 0.177 0.000 2.556 131 S HA 0.596 5.065 4.470 -0.000 0.000 0.271 131 S C -2.200 172.416 174.600 0.026 0.000 1.135 131 S CA -0.789 57.513 58.200 0.170 0.000 0.858 131 S CB 0.613 63.874 63.200 0.102 0.000 1.114 131 S HN 0.402 nan 8.310 nan 0.000 0.468 132 W N 1.134 122.523 121.300 0.148 0.000 3.022 132 W HA 0.746 5.406 4.660 -0.000 0.000 0.335 132 W C 0.246 176.804 176.519 0.066 0.000 1.133 132 W CA -0.172 57.256 57.345 0.139 0.000 1.219 132 W CB 2.212 31.741 29.460 0.115 0.000 1.409 132 W HN 1.064 nan 8.180 nan 0.000 0.507 133 G N 0.157 109.104 108.800 0.246 0.000 2.523 133 G HA2 0.612 4.572 3.960 -0.000 0.000 0.291 133 G HA3 0.612 4.572 3.960 -0.000 0.000 0.291 133 G C -1.497 173.462 174.900 0.097 0.000 1.450 133 G CA -0.508 44.673 45.100 0.134 0.000 0.790 133 G HN 0.725 nan 8.290 nan 0.000 0.496 134 A N -0.757 122.102 122.820 0.066 0.000 2.425 134 A HA 0.808 5.128 4.320 -0.000 0.000 0.242 134 A C 0.664 178.264 177.584 0.027 0.000 1.077 134 A CA 0.895 52.966 52.037 0.056 0.000 0.781 134 A CB 0.480 19.511 19.000 0.052 0.000 1.020 134 A HN 2.436 nan 8.150 nan 0.000 0.494 135 A N 0.638 123.483 122.820 0.042 0.000 2.547 135 A HA 0.800 5.120 4.320 -0.000 0.000 0.297 135 A C -0.150 177.448 177.584 0.024 0.000 1.056 135 A CA 0.106 52.165 52.037 0.037 0.000 0.688 135 A CB 1.438 20.499 19.000 0.103 0.000 1.282 135 A HN 2.151 nan 8.150 nan 0.000 0.400 136 G N 0.171 108.972 108.800 0.003 0.000 2.660 136 G HA2 0.708 4.668 3.960 -0.000 0.000 0.294 136 G HA3 0.708 4.668 3.960 -0.000 0.000 0.294 136 G C -1.175 173.636 174.900 -0.149 0.000 1.369 136 G CA -0.379 44.687 45.100 -0.056 0.000 0.912 136 G HN 1.221 nan 8.290 nan 0.000 0.479 137 Q N -1.234 118.427 119.800 -0.232 0.000 2.462 137 Q HA 0.752 5.092 4.340 -0.000 0.000 0.285 137 Q C -2.060 173.807 176.000 -0.222 0.000 1.035 137 Q CA -1.053 54.542 55.803 -0.346 0.000 0.799 137 Q CB 2.635 30.864 28.738 -0.848 0.000 1.452 137 Q HN 0.502 nan 8.270 nan 0.000 0.404 138 V N 0.265 120.043 119.914 -0.227 0.000 2.668 138 V HA 0.881 5.001 4.120 -0.000 0.000 0.304 138 V C -0.382 175.499 176.094 -0.355 0.000 1.071 138 V CA 0.181 62.338 62.300 -0.239 0.000 0.894 138 V CB 1.644 33.420 31.823 -0.079 0.000 1.008 138 V HN 1.011 nan 8.190 nan 0.000 0.425 139 G N 2.576 110.924 108.800 -0.754 0.000 2.608 139 G HA2 0.759 4.719 3.960 -0.000 0.000 0.291 139 G HA3 0.759 4.719 3.960 -0.000 0.000 0.291 139 G C -1.489 173.045 174.900 -0.610 0.000 1.425 139 G CA -0.107 44.620 45.100 -0.623 0.000 0.787 139 G HN 1.278 nan 8.290 nan 0.000 0.484 140 V N -2.031 117.863 119.914 -0.032 0.000 2.735 140 V HA 0.830 4.950 4.120 -0.000 0.000 0.310 140 V C -1.603 174.644 176.094 0.255 0.000 1.061 140 V CA -1.115 61.286 62.300 0.168 0.000 0.913 140 V CB 2.193 34.083 31.823 0.112 0.000 1.005 140 V HN 0.504 nan 8.190 nan 0.000 0.428 141 D N 2.592 123.139 120.400 0.246 0.000 2.391 141 D HA 0.409 5.049 4.640 -0.000 0.000 0.245 141 D C -1.504 174.746 176.300 -0.082 0.000 1.069 141 D CA 0.029 54.082 54.000 0.088 0.000 0.831 141 D CB 1.830 42.648 40.800 0.031 0.000 1.204 141 D HN 0.740 nan 8.370 nan 0.000 0.503 142 Y N 3.491 123.628 120.300 -0.272 0.000 2.369 142 Y HA 0.373 4.923 4.550 -0.000 0.000 0.337 142 Y C -0.859 174.934 175.900 -0.178 0.000 0.961 142 Y CA -1.015 56.883 58.100 -0.337 0.000 1.186 142 Y CB 0.506 38.749 38.460 -0.362 0.000 1.139 142 Y HN 0.253 nan 8.280 nan 0.000 0.494 143 L N 8.723 129.614 121.223 -0.554 0.000 2.312 143 L HA 0.252 4.592 4.340 -0.000 0.000 0.287 143 L C 0.994 177.454 176.870 -0.683 0.000 1.091 143 L CA -0.102 54.434 54.840 -0.507 0.000 0.846 143 L CB 0.329 42.188 42.059 -0.334 0.000 1.219 143 L HN 0.731 nan 8.230 nan 0.000 0.439 144 I N 1.577 121.788 120.570 -0.598 0.000 2.094 144 I HA -0.129 4.041 4.170 -0.000 0.000 0.234 144 I C 1.359 177.359 176.117 -0.195 0.000 1.063 144 I CA 1.271 62.316 61.300 -0.425 0.000 1.328 144 I CB -0.075 37.815 38.000 -0.183 0.000 1.058 144 I HN 0.734 nan 8.210 nan 0.000 0.400 145 N N 0.059 118.711 118.700 -0.080 0.000 2.671 145 N HA 0.157 4.897 4.740 -0.000 0.000 0.303 145 N C 0.927 176.380 175.510 -0.095 0.000 1.277 145 N CA -0.687 52.348 53.050 -0.024 0.000 0.933 145 N CB 1.120 39.692 38.487 0.141 0.000 1.190 145 N HN -0.018 nan 8.380 nan 0.000 0.600 146 R N -0.189 120.248 120.500 -0.106 0.000 2.299 146 R HA 0.017 4.357 4.340 -0.000 0.000 0.197 146 R C -0.389 175.797 176.300 -0.189 0.000 0.971 146 R CA 1.052 57.054 56.100 -0.162 0.000 1.030 146 R CB 0.067 30.239 30.300 -0.214 0.000 0.932 146 R HN 0.588 nan 8.270 nan 0.000 0.477 147 D N -1.524 118.707 120.400 -0.281 0.000 2.479 147 D HA 0.045 4.685 4.640 -0.000 0.000 0.216 147 D C -0.554 175.146 176.300 -1.000 0.000 1.110 147 D CA 0.305 53.875 54.000 -0.717 0.000 0.841 147 D CB 0.361 40.666 40.800 -0.826 0.000 1.040 147 D HN 0.046 nan 8.370 nan 0.000 0.505 148 W N 2.083 123.219 121.300 -0.274 0.000 2.844 148 W HA 0.541 5.201 4.660 -0.000 0.000 0.340 148 W C -0.499 175.868 176.519 -0.254 0.000 1.093 148 W CA -0.934 56.282 57.345 -0.215 0.000 1.212 148 W CB 1.770 31.158 29.460 -0.120 0.000 1.422 148 W HN -0.311 nan 8.180 nan 0.000 0.515 149 L N 0.661 121.899 121.223 0.024 0.000 2.465 149 L HA 0.865 5.205 4.340 -0.000 0.000 0.257 149 L C -1.417 175.446 176.870 -0.012 0.000 0.988 149 L CA -1.184 53.598 54.840 -0.097 0.000 0.827 149 L CB 0.752 42.673 42.059 -0.230 0.000 1.397 149 L HN 0.306 nan 8.230 nan 0.000 0.410 150 V N 2.116 122.030 119.914 0.001 0.000 2.966 150 V HA 0.678 4.798 4.120 -0.000 0.000 0.317 150 V C -0.075 176.029 176.094 0.016 0.000 1.070 150 V CA -0.538 61.770 62.300 0.014 0.000 1.008 150 V CB 1.872 33.757 31.823 0.103 0.000 1.070 150 V HN 1.041 nan 8.190 nan 0.000 0.457 151 N N 1.919 120.611 118.700 -0.013 0.000 2.636 151 N HA 0.453 5.193 4.740 -0.000 0.000 0.261 151 N C -1.905 173.699 175.510 0.157 0.000 1.195 151 N CA -0.483 52.622 53.050 0.092 0.000 0.902 151 N CB 2.241 40.809 38.487 0.136 0.000 1.627 151 N HN 0.619 nan 8.380 nan 0.000 0.491 152 M N 1.060 120.808 119.600 0.246 0.000 2.572 152 M HA 0.436 4.916 4.480 -0.000 0.000 0.299 152 M C -0.875 175.599 176.300 0.290 0.000 1.205 152 M CA -0.728 54.758 55.300 0.310 0.000 0.876 152 M CB 2.196 34.970 32.600 0.289 0.000 1.728 152 M HN 0.611 nan 8.290 nan 0.000 0.458 153 S N 1.157 117.055 115.700 0.331 0.000 2.548 153 S HA 0.667 5.137 4.470 -0.000 0.000 0.278 153 S C -2.002 172.811 174.600 0.354 0.000 1.150 153 S CA -0.647 57.747 58.200 0.323 0.000 0.907 153 S CB 1.576 65.093 63.200 0.529 0.000 1.108 153 S HN 0.462 nan 8.310 nan 0.000 0.459 154 V N 4.364 124.408 119.914 0.217 0.000 2.443 154 V HA 0.644 4.764 4.120 -0.000 0.000 0.293 154 V C -1.060 175.163 176.094 0.214 0.000 1.021 154 V CA -0.502 61.883 62.300 0.142 0.000 0.848 154 V CB 1.021 32.883 31.823 0.065 0.000 0.998 154 V HN 0.842 nan 8.190 nan 0.000 0.424 155 W N 3.330 124.597 121.300 -0.054 0.000 2.655 155 W HA 0.744 5.404 4.660 0.000 0.000 0.358 155 W C -0.836 175.607 176.519 -0.127 0.000 1.100 155 W CA -1.150 56.169 57.345 -0.043 0.000 1.195 155 W CB 1.175 30.613 29.460 -0.036 0.000 1.403 155 W HN 0.526 nan 8.180 nan 0.000 0.589 156 Y N 1.939 122.176 120.300 -0.105 0.000 2.396 156 Y HA 0.628 5.178 4.550 -0.000 0.000 0.332 156 Y C -1.197 174.566 175.900 -0.227 0.000 1.034 156 Y CA -1.531 56.280 58.100 -0.483 0.000 1.057 156 Y CB 1.218 39.112 38.460 -0.944 0.000 1.220 156 Y HN 0.404 nan 8.280 nan 0.000 0.440 157 M N 4.411 123.456 119.600 -0.924 0.000 2.464 157 M HA 0.295 4.775 4.480 -0.000 0.000 0.308 157 M C -1.462 174.437 176.300 -0.670 0.000 1.127 157 M CA -0.806 54.157 55.300 -0.563 0.000 0.913 157 M CB 1.821 34.244 32.600 -0.296 0.000 1.689 157 M HN 0.563 nan 8.290 nan 0.000 0.445 158 D N 3.066 123.257 120.400 -0.349 0.000 2.365 158 D HA 0.373 5.013 4.640 -0.000 0.000 0.237 158 D C -1.015 175.194 176.300 -0.152 0.000 1.190 158 D CA 0.192 54.063 54.000 -0.215 0.000 0.867 158 D CB 0.338 41.100 40.800 -0.064 0.000 1.050 158 D HN 0.490 nan 8.370 nan 0.000 0.491 159 I N 4.100 124.568 120.570 -0.169 0.000 2.750 159 I HA 0.179 4.349 4.170 -0.000 0.000 0.279 159 I C -0.452 175.631 176.117 -0.058 0.000 1.206 159 I CA -0.689 60.542 61.300 -0.114 0.000 1.101 159 I CB 0.684 38.572 38.000 -0.187 0.000 1.431 159 I HN 0.122 nan 8.210 nan 0.000 0.551 160 D N 3.054 123.439 120.400 -0.025 0.000 2.175 160 D HA 0.473 5.113 4.640 -0.000 0.000 0.248 160 D C 0.084 176.371 176.300 -0.020 0.000 1.047 160 D CA 0.075 54.061 54.000 -0.023 0.000 0.883 160 D CB 2.967 43.762 40.800 -0.008 0.000 1.180 160 D HN 0.258 nan 8.370 nan 0.000 0.438 161 T N -0.780 113.730 114.554 -0.072 0.000 2.769 161 T HA 0.508 4.858 4.350 -0.000 0.000 0.306 161 T C -1.330 173.291 174.700 -0.132 0.000 1.400 161 T CA -0.564 61.464 62.100 -0.120 0.000 1.007 161 T CB 1.639 70.327 68.868 -0.301 0.000 1.392 161 T HN 0.458 nan 8.240 nan 0.000 0.500 162 T N 0.098 114.580 114.554 -0.121 0.000 2.908 162 T HA 0.865 5.215 4.350 -0.000 0.000 0.290 162 T C -0.142 174.503 174.700 -0.092 0.000 1.034 162 T CA -0.417 61.635 62.100 -0.079 0.000 1.010 162 T CB 1.484 70.342 68.868 -0.017 0.000 1.068 162 T HN 0.998 nan 8.240 nan 0.000 0.481 163 A N 1.940 124.737 122.820 -0.037 0.000 2.294 163 A HA 0.809 5.129 4.320 -0.000 0.000 0.330 163 A C -0.452 177.076 177.584 -0.094 0.000 1.133 163 A CA -1.003 51.033 52.037 -0.003 0.000 0.836 163 A CB 0.445 19.557 19.000 0.187 0.000 1.190 163 A HN 0.876 nan 8.150 nan 0.000 0.492 164 N N 0.325 118.974 118.700 -0.086 0.000 2.685 164 N HA 0.392 5.132 4.740 -0.000 0.000 0.252 164 N C -0.733 174.734 175.510 -0.070 0.000 1.261 164 N CA -0.375 52.542 53.050 -0.222 0.000 0.768 164 N CB 0.808 39.199 38.487 -0.159 0.000 1.304 164 N HN 0.648 nan 8.380 nan 0.000 0.536 165 Y N 0.030 120.395 120.300 0.109 0.000 3.214 165 Y HA 0.638 5.188 4.550 -0.000 0.000 0.404 165 Y C 0.062 176.013 175.900 0.085 0.000 1.177 165 Y CA -0.492 57.734 58.100 0.211 0.000 1.288 165 Y CB 0.789 39.517 38.460 0.447 0.000 1.262 165 Y HN -0.132 nan 8.280 nan 0.000 0.883 166 K N 0.350 121.013 120.400 0.438 0.000 2.938 166 K HA 0.152 4.472 4.320 -0.000 0.000 0.222 166 K C -1.772 174.912 176.600 0.141 0.000 1.423 166 K CA -0.263 56.138 56.287 0.190 0.000 0.796 166 K CB 0.578 33.136 32.500 0.095 0.000 1.293 166 K HN 0.439 nan 8.250 nan 0.000 0.501 167 L N 1.800 123.160 121.223 0.228 0.000 2.737 167 L HA 0.101 4.441 4.340 -0.000 0.000 0.288 167 L C 1.176 178.058 176.870 0.020 0.000 1.185 167 L CA 2.074 56.949 54.840 0.057 0.000 1.127 167 L CB -0.844 41.283 42.059 0.114 0.000 1.432 167 L HN 0.808 nan 8.230 nan 0.000 0.449 168 G N 2.825 111.613 108.800 -0.019 0.000 2.412 168 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.252 168 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.252 168 G C 0.795 175.699 174.900 0.006 0.000 1.038 168 G CA 0.357 45.450 45.100 -0.011 0.000 0.628 168 G HN 1.276 nan 8.290 nan 0.000 0.531 169 G N -1.949 106.863 108.800 0.021 0.000 2.892 169 G HA2 0.673 4.633 3.960 -0.000 0.000 0.184 169 G HA3 0.673 4.633 3.960 -0.000 0.000 0.184 169 G C 0.972 175.886 174.900 0.023 0.000 1.238 169 G CA 1.975 47.087 45.100 0.021 0.000 0.722 169 G HN 1.674 nan 8.290 nan 0.000 0.777 170 A N -1.094 121.742 122.820 0.027 0.000 1.609 170 A HA 0.397 4.717 4.320 -0.000 0.000 0.215 170 A C 0.830 178.402 177.584 -0.020 0.000 1.796 170 A CA 0.445 52.486 52.037 0.006 0.000 1.303 170 A CB -0.344 18.658 19.000 0.004 0.000 1.240 170 A HN 0.189 nan 8.150 nan 0.000 0.429 171 Q N 0.766 120.573 119.800 0.011 0.000 3.514 171 Q HA -0.130 4.210 4.340 -0.000 0.000 0.372 171 Q C -0.883 175.006 176.000 -0.185 0.000 1.068 171 Q CA 0.873 56.670 55.803 -0.009 0.000 1.271 171 Q CB -0.157 28.623 28.738 0.070 0.000 0.961 171 Q HN 0.574 nan 8.270 nan 0.000 0.434 172 Q N 3.105 122.691 119.800 -0.356 0.000 2.928 172 Q HA 0.286 4.626 4.340 -0.000 0.000 0.353 172 Q C -1.426 174.134 176.000 -0.733 0.000 0.870 172 Q CA -0.202 55.190 55.803 -0.685 0.000 0.963 172 Q CB 0.968 29.388 28.738 -0.529 0.000 1.419 172 Q HN 0.418 nan 8.270 nan 0.000 0.396 173 H N 0.768 119.661 119.070 -0.295 0.000 3.083 173 H HA 0.377 4.933 4.556 0.000 0.000 0.339 173 H C -1.424 173.850 175.328 -0.090 0.000 1.020 173 H CA -0.563 55.394 56.048 -0.152 0.000 1.360 173 H CB 1.613 31.320 29.762 -0.092 0.000 1.811 173 H HN 0.222 nan 8.280 nan 0.000 0.493 174 D N 1.724 122.165 120.400 0.067 0.000 3.312 174 D HA -0.016 4.624 4.640 -0.000 0.000 0.117 174 D C 0.519 176.795 176.300 -0.039 0.000 0.845 174 D CA 0.584 54.594 54.000 0.016 0.000 1.940 174 D CB 0.211 41.023 40.800 0.019 0.000 1.357 174 D HN 0.679 nan 8.370 nan 0.000 0.902 175 S N 0.508 116.177 115.700 -0.053 0.000 3.808 175 S HA -0.122 4.348 4.470 -0.000 0.000 0.364 175 S C 0.119 174.636 174.600 -0.137 0.000 2.403 175 S CA 0.555 58.702 58.200 -0.089 0.000 2.635 175 S CB -0.180 62.961 63.200 -0.098 0.000 0.853 175 S HN 1.367 nan 8.310 nan 0.000 0.921 176 V N 0.068 119.889 119.914 -0.156 0.000 2.759 176 V HA 0.250 4.370 4.120 -0.000 0.000 0.236 176 V C -0.538 175.501 176.094 -0.092 0.000 1.897 176 V CA -0.383 61.825 62.300 -0.154 0.000 0.769 176 V CB 0.800 32.590 31.823 -0.055 0.000 1.275 176 V HN 0.938 nan 8.190 nan 0.000 0.533 177 R N 4.291 124.749 120.500 -0.069 0.000 2.471 177 R HA 0.518 4.858 4.340 -0.000 0.000 0.292 177 R C 0.967 177.259 176.300 -0.013 0.000 1.192 177 R CA -0.439 55.640 56.100 -0.035 0.000 1.257 177 R CB 0.881 31.170 30.300 -0.019 0.000 1.130 177 R HN 0.693 nan 8.270 nan 0.000 0.558 178 L N 0.883 122.084 121.223 -0.036 0.000 2.056 178 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 178 L C 0.145 176.972 176.870 -0.072 0.000 1.078 178 L CA 0.789 55.593 54.840 -0.059 0.000 0.749 178 L CB -0.140 41.854 42.059 -0.109 0.000 0.901 178 L HN 0.637 nan 8.230 nan 0.000 0.433 179 D N 0.742 121.068 120.400 -0.123 0.000 2.956 179 D HA -0.140 4.500 4.640 -0.000 0.000 0.206 179 D C -2.068 174.109 176.300 -0.204 0.000 1.269 179 D CA 0.356 54.221 54.000 -0.224 0.000 0.694 179 D CB -0.620 40.181 40.800 0.002 0.000 0.910 179 D HN 0.300 nan 8.370 nan 0.000 0.389 180 P HA 0.235 nan 4.420 nan 0.000 0.279 180 P C -0.374 176.837 177.300 -0.149 0.000 1.252 180 P CA -0.578 62.455 63.100 -0.111 0.000 0.811 180 P CB 0.786 32.402 31.700 -0.140 0.000 1.035 181 W N 0.859 122.246 121.300 0.145 0.000 2.478 181 W HA 0.432 5.092 4.660 -0.000 0.000 0.318 181 W C -0.690 175.851 176.519 0.037 0.000 1.062 181 W CA -0.231 57.203 57.345 0.148 0.000 1.210 181 W CB 1.731 31.321 29.460 0.217 0.000 1.325 181 W HN 0.013 nan 8.180 nan 0.000 0.496 182 V N 4.943 124.908 119.914 0.085 0.000 2.487 182 V HA 0.448 4.568 4.120 -0.000 0.000 0.298 182 V C -0.775 175.304 176.094 -0.025 0.000 1.028 182 V CA -1.037 61.303 62.300 0.066 0.000 0.860 182 V CB 0.775 32.544 31.823 -0.090 0.000 0.991 182 V HN 0.206 nan 8.190 nan 0.000 0.427 183 F N 4.492 124.597 119.950 0.258 0.000 2.458 183 F HA 0.734 5.261 4.527 -0.000 0.000 0.336 183 F C 0.083 176.029 175.800 0.243 0.000 1.114 183 F CA -0.756 57.410 58.000 0.277 0.000 0.987 183 F CB 1.838 40.974 39.000 0.227 0.000 1.130 183 F HN 0.351 nan 8.300 nan 0.000 0.458 184 M N 5.153 125.012 119.600 0.432 0.000 2.151 184 M HA 0.433 4.913 4.480 -0.000 0.000 0.290 184 M C -2.084 174.448 176.300 0.387 0.000 0.965 184 M CA -0.661 54.852 55.300 0.355 0.000 0.930 184 M CB 1.369 34.140 32.600 0.285 0.000 1.560 184 M HN 0.583 nan 8.290 nan 0.000 0.438 185 F N 5.353 125.424 119.950 0.201 0.000 2.427 185 F HA 0.790 5.317 4.527 -0.000 0.000 0.346 185 F C -0.642 175.243 175.800 0.143 0.000 1.120 185 F CA 0.001 58.100 58.000 0.166 0.000 1.033 185 F CB 1.139 40.218 39.000 0.132 0.000 1.126 185 F HN 0.662 nan 8.300 nan 0.000 0.462 186 S N 4.359 119.749 115.700 -0.518 0.000 2.636 186 S HA 0.924 5.394 4.470 -0.000 0.000 0.268 186 S C -1.499 172.906 174.600 -0.326 0.000 1.159 186 S CA -0.535 57.444 58.200 -0.369 0.000 0.815 186 S CB 0.983 64.142 63.200 -0.069 0.000 1.130 186 S HN 1.221 nan 8.310 nan 0.000 0.471 187 A N -0.279 122.449 122.820 -0.154 0.000 2.384 187 A HA 1.023 5.343 4.320 -0.000 0.000 0.312 187 A C 0.167 177.784 177.584 0.056 0.000 1.113 187 A CA -0.520 51.496 52.037 -0.035 0.000 0.779 187 A CB 1.257 20.266 19.000 0.014 0.000 1.307 187 A HN 1.957 nan 8.150 nan 0.000 0.436 188 G N -1.202 107.664 108.800 0.109 0.000 2.696 188 G HA2 0.540 4.500 3.960 -0.000 0.000 0.295 188 G HA3 0.540 4.500 3.960 -0.000 0.000 0.295 188 G C -2.007 172.903 174.900 0.017 0.000 1.398 188 G CA -0.345 44.803 45.100 0.080 0.000 0.920 188 G HN 0.860 nan 8.290 nan 0.000 0.492 189 Y N 0.981 121.129 120.300 -0.253 0.000 2.429 189 Y HA 0.698 5.248 4.550 0.000 0.000 0.342 189 Y C 0.264 175.862 175.900 -0.502 0.000 1.004 189 Y CA -1.057 56.644 58.100 -0.664 0.000 1.075 189 Y CB 1.561 39.533 38.460 -0.814 0.000 1.214 189 Y HN 0.442 nan 8.280 nan 0.000 0.455 190 R N 5.079 124.805 120.500 -1.289 0.000 2.460 190 R HA 0.421 4.761 4.340 -0.000 0.000 0.303 190 R C -1.861 173.935 176.300 -0.840 0.000 0.968 190 R CA -0.760 54.865 56.100 -0.792 0.000 0.889 190 R CB 1.290 31.197 30.300 -0.655 0.000 1.123 190 R HN 0.549 nan 8.270 nan 0.000 0.455 191 F N 2.378 122.151 119.950 -0.295 0.000 2.366 191 F HA 0.305 4.832 4.527 -0.000 0.000 0.366 191 F C 0.447 176.187 175.800 -0.100 0.000 1.096 191 F CA -0.785 57.182 58.000 -0.056 0.000 1.060 191 F CB 0.643 39.748 39.000 0.176 0.000 1.282 191 F HN 0.469 nan 8.300 nan 0.000 0.450 192 H N 0.000 119.121 119.070 0.085 0.000 2.539 192 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 192 H CA 0.000 56.083 56.048 0.058 0.000 1.023 192 H CB 0.000 29.745 29.762 -0.029 0.000 1.292 192 H HN 0.000 nan 8.280 nan 0.000 0.496