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 2pxw_1_B DATA FIRST_RESID 4 DATA SEQUENCE SKHGLTKEMT MKYRMEGCVD GHKFVITGEG IGYPFKGKQA INLCVVEGGP DATA SEQUENCE LPFAEDILSA AFXXXNRVFT EYPQDIVDYF KNSCPAGYTW DRSFLFEDGA DATA SEQUENCE VCICNADITV SVEENCMYHE SKFYGVNFPA DGPVMKKMTD NWEPSCEKII DATA SEQUENCE PVPKQGILKG DVSMYLLLKD GGRLRCQFDT VYKAKSVPRK MPDWHFIQHK DATA SEQUENCE LTREDRSDAK NQKWHLTEHA IASGSALP 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.612 174.600 0.020 0.000 1.055 4 S CA 0.000 58.225 58.200 0.041 0.000 1.107 4 S CB 0.000 63.225 63.200 0.042 0.000 0.593 5 K N 1.317 121.728 120.400 0.017 0.000 2.368 5 K HA 0.450 4.773 4.320 0.004 0.000 0.282 5 K C 0.526 177.138 176.600 0.020 0.000 1.035 5 K CA 0.662 56.901 56.287 -0.079 0.000 0.973 5 K CB -0.039 32.412 32.500 -0.081 0.000 0.957 5 K HN 0.631 nan 8.250 nan 0.000 0.474 6 H N 1.651 120.748 119.070 0.046 0.000 3.080 6 H HA -0.204 4.354 4.556 0.004 0.000 0.254 6 H C 0.791 176.140 175.328 0.036 0.000 1.179 6 H CA 0.804 56.870 56.048 0.031 0.000 1.144 6 H CB -1.461 28.314 29.762 0.021 0.000 1.261 6 H HN 0.977 nan 8.280 nan 0.000 0.333 7 G N -0.629 108.239 108.800 0.113 0.000 2.143 7 G HA2 -0.310 3.652 3.960 0.004 0.000 0.249 7 G HA3 -0.310 3.652 3.960 0.004 0.000 0.249 7 G C 0.097 175.059 174.900 0.102 0.000 0.981 7 G CA 0.329 45.484 45.100 0.091 0.000 0.665 7 G HN 0.444 nan 8.290 nan 0.000 0.528 8 L N 1.087 122.393 121.223 0.140 0.000 2.325 8 L HA 0.761 5.103 4.340 0.004 0.000 0.278 8 L C 0.966 177.961 176.870 0.209 0.000 1.023 8 L CA -0.306 54.626 54.840 0.153 0.000 0.811 8 L CB 1.955 44.103 42.059 0.150 0.000 1.249 8 L HN 0.361 nan 8.230 nan 0.000 0.431 9 T N -2.315 112.356 114.554 0.195 0.000 2.927 9 T HA 0.360 4.712 4.350 0.004 0.000 0.286 9 T C 0.665 175.553 174.700 0.314 0.000 1.040 9 T CA -0.897 61.331 62.100 0.214 0.000 1.010 9 T CB 1.874 70.818 68.868 0.127 0.000 1.177 9 T HN 0.463 nan 8.240 nan 0.000 0.546 10 K N -0.088 120.480 120.400 0.280 0.000 2.211 10 K HA 0.028 4.350 4.320 0.004 0.000 0.203 10 K C 0.765 177.555 176.600 0.316 0.000 1.050 10 K CA 1.060 57.565 56.287 0.362 0.000 0.945 10 K CB 0.117 32.765 32.500 0.247 0.000 0.732 10 K HN 0.704 nan 8.250 nan 0.000 0.451 11 E N 0.703 121.000 120.200 0.161 0.000 2.241 11 E HA 0.282 4.635 4.350 0.004 0.000 0.263 11 E C -1.175 175.403 176.600 -0.038 0.000 0.882 11 E CA -0.338 56.029 56.400 -0.056 0.000 0.769 11 E CB 1.043 30.741 29.700 -0.003 0.000 1.185 11 E HN -0.049 nan 8.360 nan 0.000 0.415 12 M N 2.010 121.572 119.600 -0.063 0.000 2.690 12 M HA 0.384 4.866 4.480 0.004 0.000 0.302 12 M C -0.105 176.180 176.300 -0.024 0.000 1.234 12 M CA -0.948 54.362 55.300 0.016 0.000 0.853 12 M CB 2.374 35.037 32.600 0.105 0.000 1.748 12 M HN 0.600 nan 8.290 nan 0.000 0.469 13 T N -0.619 113.922 114.554 -0.022 0.000 2.936 13 T HA 0.871 5.223 4.350 0.004 0.000 0.282 13 T C -0.574 174.075 174.700 -0.085 0.000 1.003 13 T CA -0.796 61.269 62.100 -0.059 0.000 1.005 13 T CB 1.358 70.188 68.868 -0.063 0.000 1.097 13 T HN 0.580 nan 8.240 nan 0.000 0.532 14 M N 0.643 120.157 119.600 -0.143 0.000 2.433 14 M HA 0.525 5.007 4.480 0.004 0.000 0.290 14 M C -0.814 175.263 176.300 -0.370 0.000 1.173 14 M CA -0.477 54.654 55.300 -0.282 0.000 0.905 14 M CB 2.901 35.369 32.600 -0.220 0.000 1.692 14 M HN 0.600 nan 8.290 nan 0.000 0.462 15 K N 1.208 121.231 120.400 -0.628 0.000 2.375 15 K HA 0.769 5.092 4.320 0.004 0.000 0.249 15 K C -1.869 174.450 176.600 -0.469 0.000 0.942 15 K CA -0.820 55.208 56.287 -0.432 0.000 0.806 15 K CB 2.422 34.635 32.500 -0.478 0.000 1.227 15 K HN 0.539 nan 8.250 nan 0.000 0.430 16 Y N 0.272 120.579 120.300 0.013 0.000 2.477 16 Y HA 0.473 5.025 4.550 0.004 0.000 0.347 16 Y C -0.375 175.627 175.900 0.171 0.000 0.981 16 Y CA -0.940 57.249 58.100 0.150 0.000 1.033 16 Y CB 2.234 40.764 38.460 0.116 0.000 1.245 16 Y HN 0.338 nan 8.280 nan 0.000 0.455 17 R N 3.616 124.345 120.500 0.383 0.000 2.538 17 R HA 0.644 4.986 4.340 0.004 0.000 0.292 17 R C -1.778 174.700 176.300 0.297 0.000 1.008 17 R CA -0.701 55.570 56.100 0.285 0.000 0.896 17 R CB 1.686 32.094 30.300 0.180 0.000 1.187 17 R HN 0.939 nan 8.270 nan 0.000 0.440 18 M N 3.751 123.522 119.600 0.286 0.000 2.321 18 M HA 0.403 4.885 4.480 0.004 0.000 0.315 18 M C -1.387 174.948 176.300 0.059 0.000 1.052 18 M CA -0.379 55.033 55.300 0.186 0.000 0.936 18 M CB 1.958 34.707 32.600 0.248 0.000 1.639 18 M HN 0.598 nan 8.290 nan 0.000 0.433 19 E N 2.652 122.801 120.200 -0.086 0.000 2.227 19 E HA 0.828 5.180 4.350 0.004 0.000 0.268 19 E C -0.598 175.708 176.600 -0.489 0.000 0.907 19 E CA -0.988 55.266 56.400 -0.242 0.000 0.786 19 E CB 2.442 32.063 29.700 -0.131 0.000 1.191 19 E HN 0.887 nan 8.360 nan 0.000 0.411 20 G N 0.056 108.325 108.800 -0.885 0.000 2.608 20 G HA2 0.483 4.445 3.960 0.004 0.000 0.291 20 G HA3 0.483 4.445 3.960 0.004 0.000 0.291 20 G C -1.780 172.701 174.900 -0.698 0.000 1.425 20 G CA -0.485 44.024 45.100 -0.986 0.000 0.787 20 G HN 0.587 nan 8.290 nan 0.000 0.484 21 C N 0.548 119.797 119.300 -0.085 0.000 2.705 21 C HA 0.672 5.134 4.460 0.004 0.000 0.369 21 C C -1.045 174.165 174.990 0.366 0.000 1.069 21 C CA -0.306 58.857 59.018 0.241 0.000 1.260 21 C CB 0.112 28.000 27.740 0.247 0.000 1.764 21 C HN 0.710 nan 8.230 nan 0.000 0.469 22 V N 5.996 126.159 119.914 0.416 0.000 2.487 22 V HA 0.464 4.587 4.120 0.004 0.000 0.298 22 V C -0.038 176.193 176.094 0.228 0.000 1.028 22 V CA -0.018 62.390 62.300 0.181 0.000 0.860 22 V CB 1.710 33.258 31.823 -0.458 0.000 0.991 22 V HN 0.961 nan 8.190 nan 0.000 0.427 23 D N 4.353 124.887 120.400 0.223 0.000 2.702 23 D HA -0.194 4.448 4.640 0.004 0.000 0.233 23 D C 1.351 177.770 176.300 0.199 0.000 1.164 23 D CA 2.015 56.136 54.000 0.200 0.000 0.638 23 D CB -1.022 39.893 40.800 0.191 0.000 1.041 23 D HN 1.382 nan 8.370 nan 0.000 0.422 24 G N -0.576 108.344 108.800 0.199 0.000 2.205 24 G HA2 -0.376 3.586 3.960 0.004 0.000 0.261 24 G HA3 -0.376 3.586 3.960 0.004 0.000 0.261 24 G C 0.141 175.174 174.900 0.223 0.000 0.980 24 G CA 0.491 45.697 45.100 0.176 0.000 0.632 24 G HN 0.776 nan 8.290 nan 0.000 0.533 25 H N 1.809 121.008 119.070 0.215 0.000 2.652 25 H HA 0.616 5.174 4.556 0.004 0.000 0.298 25 H C 0.670 176.227 175.328 0.382 0.000 1.076 25 H CA -0.391 55.815 56.048 0.263 0.000 1.360 25 H CB 0.443 30.370 29.762 0.276 0.000 1.421 25 H HN 0.257 nan 8.280 nan 0.000 0.464 26 K N 4.976 125.313 120.400 -0.104 0.000 2.098 26 K HA 0.341 4.663 4.320 0.004 0.000 0.257 26 K C -0.961 175.682 176.600 0.071 0.000 0.999 26 K CA -0.590 55.690 56.287 -0.013 0.000 0.924 26 K CB 1.286 33.748 32.500 -0.062 0.000 1.028 26 K HN 0.570 nan 8.250 nan 0.000 0.466 27 F N -2.886 117.085 119.950 0.036 0.000 2.725 27 F HA 0.480 5.009 4.527 0.003 0.000 0.309 27 F C -1.655 174.208 175.800 0.105 0.000 1.132 27 F CA -1.323 56.735 58.000 0.097 0.000 0.957 27 F CB 0.830 39.970 39.000 0.233 0.000 1.286 27 F HN 0.105 nan 8.300 nan 0.000 0.440 28 V N 3.161 123.211 119.914 0.228 0.000 2.709 28 V HA 0.627 4.749 4.120 0.004 0.000 0.308 28 V C -0.537 175.720 176.094 0.272 0.000 1.062 28 V CA -0.700 61.695 62.300 0.157 0.000 0.901 28 V CB 1.951 33.823 31.823 0.083 0.000 1.003 28 V HN 0.764 nan 8.190 nan 0.000 0.425 29 I N 3.576 124.321 120.570 0.292 0.000 2.498 29 I HA 0.601 4.773 4.170 0.004 0.000 0.290 29 I C 0.207 176.428 176.117 0.175 0.000 1.032 29 I CA -0.320 61.126 61.300 0.244 0.000 1.073 29 I CB 2.621 40.842 38.000 0.368 0.000 1.251 29 I HN 0.779 nan 8.210 nan 0.000 0.426 30 T N 1.523 116.115 114.554 0.062 0.000 2.950 30 T HA 0.930 5.282 4.350 0.004 0.000 0.288 30 T C -0.175 174.475 174.700 -0.083 0.000 1.035 30 T CA -0.850 61.283 62.100 0.054 0.000 1.028 30 T CB 2.193 71.094 68.868 0.056 0.000 1.109 30 T HN 0.842 nan 8.240 nan 0.000 0.514 31 G N 0.208 108.994 108.800 -0.023 0.000 2.660 31 G HA2 0.632 4.594 3.960 0.004 0.000 0.290 31 G HA3 0.632 4.594 3.960 0.004 0.000 0.290 31 G C -1.941 173.002 174.900 0.072 0.000 1.432 31 G CA -1.053 43.960 45.100 -0.145 0.000 0.807 31 G HN 1.029 nan 8.290 nan 0.000 0.485 32 E N -1.138 119.061 120.200 -0.002 0.000 2.366 32 E HA 0.769 5.121 4.350 0.004 0.000 0.278 32 E C -0.193 176.416 176.600 0.015 0.000 0.923 32 E CA -0.621 55.804 56.400 0.041 0.000 0.761 32 E CB 1.614 31.302 29.700 -0.020 0.000 1.231 32 E HN 1.179 nan 8.360 nan 0.000 0.443 33 G N 0.802 109.627 108.800 0.043 0.000 2.727 33 G HA2 0.726 4.688 3.960 0.004 0.000 0.289 33 G HA3 0.726 4.688 3.960 0.004 0.000 0.289 33 G C -1.351 173.510 174.900 -0.065 0.000 1.418 33 G CA -0.974 44.114 45.100 -0.019 0.000 0.818 33 G HN 0.508 nan 8.290 nan 0.000 0.486 34 I N -0.156 120.350 120.570 -0.106 0.000 2.582 34 I HA 0.714 4.886 4.170 0.004 0.000 0.292 34 I C 0.333 176.294 176.117 -0.261 0.000 1.066 34 I CA -0.514 60.694 61.300 -0.152 0.000 1.053 34 I CB 2.638 40.584 38.000 -0.091 0.000 1.241 34 I HN 0.829 nan 8.210 nan 0.000 0.421 35 G N 3.669 112.251 108.800 -0.364 0.000 2.684 35 G HA2 0.633 4.595 3.960 0.004 0.000 0.290 35 G HA3 0.633 4.595 3.960 0.004 0.000 0.290 35 G C -2.122 172.583 174.900 -0.326 0.000 1.425 35 G CA -0.397 44.480 45.100 -0.371 0.000 0.822 35 G HN 0.341 nan 8.290 nan 0.000 0.482 36 Y N 0.813 121.321 120.300 0.346 0.000 2.686 36 Y HA 0.356 4.908 4.550 0.003 0.000 0.331 36 Y C -1.728 174.396 175.900 0.374 0.000 0.996 36 Y CA -1.979 56.319 58.100 0.330 0.000 1.293 36 Y CB 2.396 40.979 38.460 0.205 0.000 1.092 36 Y HN 0.335 nan 8.280 nan 0.000 0.524 37 P HA -0.194 nan 4.420 nan 0.000 0.216 37 P C 0.931 178.088 177.300 -0.239 0.000 1.150 37 P CA 1.752 64.700 63.100 -0.253 0.000 0.843 37 P CB 0.087 31.403 31.700 -0.640 0.000 0.787 38 F N -1.047 119.004 119.950 0.168 0.000 2.743 38 F HA 0.114 4.644 4.527 0.004 0.000 0.297 38 F C 1.931 177.831 175.800 0.167 0.000 1.131 38 F CA 0.813 58.902 58.000 0.149 0.000 1.426 38 F CB -0.419 38.654 39.000 0.120 0.000 1.116 38 F HN -0.187 nan 8.300 nan 0.000 0.583 39 K N -0.160 120.439 120.400 0.333 0.000 2.379 39 K HA 0.221 4.543 4.320 0.004 0.000 0.194 39 K C 1.373 178.135 176.600 0.271 0.000 1.031 39 K CA 0.540 56.982 56.287 0.258 0.000 1.037 39 K CB 0.118 32.734 32.500 0.194 0.000 0.824 39 K HN 0.206 nan 8.250 nan 0.000 0.516 40 G N 2.249 111.222 108.800 0.287 0.000 2.249 40 G HA2 -0.306 3.657 3.960 0.004 0.000 0.273 40 G HA3 -0.306 3.657 3.960 0.004 0.000 0.273 40 G C -0.459 174.661 174.900 0.366 0.000 1.036 40 G CA 0.488 45.776 45.100 0.312 0.000 0.824 40 G HN 0.234 nan 8.290 nan 0.000 0.504 41 K N -0.154 120.453 120.400 0.345 0.000 2.316 41 K HA 0.670 4.992 4.320 0.004 0.000 0.251 41 K C 0.085 176.764 176.600 0.132 0.000 0.934 41 K CA -0.711 55.700 56.287 0.206 0.000 0.802 41 K CB 1.557 34.119 32.500 0.103 0.000 1.171 41 K HN 0.545 nan 8.250 nan 0.000 0.426 42 Q N 0.520 120.307 119.800 -0.021 0.000 2.391 42 Q HA 0.775 5.117 4.340 0.004 0.000 0.279 42 Q C -1.869 174.039 176.000 -0.153 0.000 1.028 42 Q CA -1.353 54.302 55.803 -0.246 0.000 0.836 42 Q CB 2.117 30.472 28.738 -0.639 0.000 1.414 42 Q HN 0.527 nan 8.270 nan 0.000 0.397 43 A N 2.966 125.683 122.820 -0.172 0.000 2.398 43 A HA 0.805 5.127 4.320 0.004 0.000 0.301 43 A C -1.008 176.424 177.584 -0.253 0.000 1.041 43 A CA -0.709 51.206 52.037 -0.204 0.000 0.711 43 A CB 1.487 20.476 19.000 -0.018 0.000 1.240 43 A HN 0.824 nan 8.150 nan 0.000 0.420 44 I N 0.479 120.793 120.570 -0.427 0.000 2.969 44 I HA 0.619 4.792 4.170 0.004 0.000 0.307 44 I C -1.822 174.026 176.117 -0.449 0.000 1.149 44 I CA -0.941 60.126 61.300 -0.389 0.000 1.008 44 I CB 2.513 40.215 38.000 -0.498 0.000 1.232 44 I HN 0.542 nan 8.210 nan 0.000 0.435 45 N N 5.785 124.273 118.700 -0.353 0.000 2.399 45 N HA 0.485 5.227 4.740 0.004 0.000 0.280 45 N C -1.207 173.996 175.510 -0.511 0.000 1.008 45 N CA -0.464 52.390 53.050 -0.327 0.000 0.894 45 N CB 2.350 40.764 38.487 -0.121 0.000 1.273 45 N HN 0.434 nan 8.380 nan 0.000 0.486 46 L N 1.187 121.953 121.223 -0.761 0.000 2.325 46 L HA 0.527 4.869 4.340 0.004 0.000 0.278 46 L C 0.257 176.734 176.870 -0.656 0.000 1.023 46 L CA -0.782 53.476 54.840 -0.970 0.000 0.811 46 L CB 1.287 42.256 42.059 -1.818 0.000 1.249 46 L HN 0.558 nan 8.230 nan 0.000 0.431 47 C N 3.171 122.215 119.300 -0.426 0.000 2.481 47 C HA 0.637 5.100 4.460 0.004 0.000 0.324 47 C C -0.098 174.838 174.990 -0.089 0.000 1.170 47 C CA -0.500 58.397 59.018 -0.202 0.000 1.361 47 C CB 1.095 28.764 27.740 -0.117 0.000 1.977 47 C HN 0.537 nan 8.230 nan 0.000 0.459 48 V N 7.734 127.654 119.914 0.010 0.000 2.405 48 V HA 0.132 4.254 4.120 0.004 0.000 0.264 48 V C 1.095 177.240 176.094 0.085 0.000 1.048 48 V CA 0.554 62.913 62.300 0.099 0.000 0.966 48 V CB 0.893 32.803 31.823 0.145 0.000 1.015 48 V HN 0.892 nan 8.190 nan 0.000 0.477 49 V N 1.560 121.532 119.914 0.098 0.000 3.307 49 V HA 0.363 4.486 4.120 0.004 0.000 0.253 49 V C 0.563 176.710 176.094 0.088 0.000 1.149 49 V CA 0.584 62.931 62.300 0.077 0.000 1.112 49 V CB -0.243 31.617 31.823 0.061 0.000 0.777 49 V HN 0.833 nan 8.190 nan 0.000 0.464 50 E N -0.080 120.194 120.200 0.123 0.000 2.331 50 E HA 0.589 4.941 4.350 0.004 0.000 0.275 50 E C 0.413 177.117 176.600 0.175 0.000 0.895 50 E CA -0.580 55.889 56.400 0.115 0.000 0.753 50 E CB 1.753 31.503 29.700 0.084 0.000 1.216 50 E HN 0.347 nan 8.360 nan 0.000 0.434 51 G N 1.592 110.482 108.800 0.149 0.000 2.143 51 G HA2 -0.244 3.718 3.960 0.004 0.000 0.248 51 G HA3 -0.244 3.718 3.960 0.004 0.000 0.248 51 G C 0.415 175.514 174.900 0.332 0.000 0.991 51 G CA -0.034 45.195 45.100 0.217 0.000 0.689 51 G HN 0.738 nan 8.290 nan 0.000 0.522 52 G N 0.127 109.031 108.800 0.172 0.000 2.476 52 G HA2 0.697 4.660 3.960 0.004 0.000 0.286 52 G HA3 0.697 4.660 3.960 0.004 0.000 0.286 52 G C -1.086 173.840 174.900 0.044 0.000 1.177 52 G CA -0.407 44.739 45.100 0.078 0.000 0.870 52 G HN 0.345 nan 8.290 nan 0.000 0.528 53 P HA 0.221 nan 4.420 nan 0.000 0.275 53 P C -0.071 177.099 177.300 -0.216 0.000 1.228 53 P CA -0.411 62.627 63.100 -0.103 0.000 0.786 53 P CB 1.098 32.729 31.700 -0.115 0.000 0.927 54 L N 4.342 125.348 121.223 -0.362 0.000 2.499 54 L HA 0.072 4.414 4.340 0.004 0.000 0.273 54 L C -1.036 175.409 176.870 -0.708 0.000 1.195 54 L CA -1.290 53.120 54.840 -0.717 0.000 0.882 54 L CB 0.068 41.426 42.059 -1.169 0.000 1.133 54 L HN 0.327 nan 8.230 nan 0.000 0.483 55 P HA 0.017 nan 4.420 nan 0.000 0.249 55 P C -0.622 176.498 177.300 -0.302 0.000 1.241 55 P CA 0.499 63.345 63.100 -0.422 0.000 0.781 55 P CB -0.130 31.367 31.700 -0.338 0.000 1.088 56 F N -2.331 117.410 119.950 -0.348 0.000 2.613 56 F HA 0.815 5.344 4.527 0.004 0.000 0.314 56 F C -0.336 175.229 175.800 -0.393 0.000 1.075 56 F CA -2.579 55.189 58.000 -0.387 0.000 0.945 56 F CB 0.393 39.101 39.000 -0.486 0.000 1.310 56 F HN -0.238 nan 8.300 nan 0.000 0.467 57 A N 1.207 123.930 122.820 -0.162 0.000 2.540 57 A HA 0.182 4.504 4.320 0.004 0.000 0.239 57 A C 0.995 178.443 177.584 -0.227 0.000 1.061 57 A CA -0.072 51.827 52.037 -0.230 0.000 0.758 57 A CB -0.231 18.658 19.000 -0.186 0.000 0.991 57 A HN 0.977 nan 8.150 nan 0.000 0.502 58 E N 1.366 121.289 120.200 -0.462 0.000 2.153 58 E HA -0.180 4.172 4.350 0.004 0.000 0.194 58 E C 0.665 177.121 176.600 -0.240 0.000 0.988 58 E CA 1.228 57.223 56.400 -0.674 0.000 0.811 58 E CB -0.029 28.802 29.700 -1.449 0.000 0.746 58 E HN 0.748 nan 8.360 nan 0.000 0.466 59 D N 1.062 121.384 120.400 -0.129 0.000 2.190 59 D HA -0.188 4.454 4.640 0.004 0.000 0.200 59 D C 2.105 178.662 176.300 0.429 0.000 0.992 59 D CA 1.087 55.165 54.000 0.130 0.000 0.854 59 D CB -0.264 40.489 40.800 -0.077 0.000 0.936 59 D HN 0.406 nan 8.370 nan 0.000 0.462 60 I N -1.888 118.841 120.570 0.265 0.000 2.567 60 I HA -0.166 4.006 4.170 0.004 0.000 0.257 60 I C 1.793 178.032 176.117 0.204 0.000 1.184 60 I CA 1.113 62.658 61.300 0.409 0.000 1.451 60 I CB -0.330 37.783 38.000 0.188 0.000 1.089 60 I HN -0.104 nan 8.210 nan 0.000 0.441 61 L N 0.219 121.473 121.223 0.051 0.000 2.592 61 L HA 0.156 4.498 4.340 0.004 0.000 0.227 61 L C 2.366 179.383 176.870 0.245 0.000 1.127 61 L CA -0.035 54.738 54.840 -0.111 0.000 0.884 61 L CB -0.308 41.745 42.059 -0.010 0.000 1.065 61 L HN 0.140 nan 8.230 nan 0.000 0.457 62 S N 1.131 117.081 115.700 0.418 0.000 2.359 62 S HA -0.197 4.275 4.470 0.004 0.000 0.224 62 S C 2.140 176.935 174.600 0.325 0.000 1.035 62 S CA 1.650 60.118 58.200 0.447 0.000 1.018 62 S CB -0.155 63.334 63.200 0.482 0.000 0.876 62 S HN 0.532 nan 8.310 nan 0.000 0.448 63 A N 0.666 123.641 122.820 0.257 0.000 2.206 63 A HA 0.445 4.767 4.320 0.004 0.000 0.211 63 A C 2.096 179.837 177.584 0.262 0.000 1.158 63 A CA 1.095 53.241 52.037 0.180 0.000 0.761 63 A CB -0.560 18.513 19.000 0.122 0.000 0.801 63 A HN 0.468 nan 8.150 nan 0.000 0.473 64 A N -0.365 122.673 122.820 0.363 0.000 1.897 64 A HA 0.286 4.608 4.320 0.004 0.000 0.215 64 A C 0.952 178.745 177.584 0.349 0.000 1.181 64 A CA 0.280 52.619 52.037 0.502 0.000 0.620 64 A CB -0.415 18.781 19.000 0.326 0.000 0.821 64 A HN 0.407 nan 8.150 nan 0.000 0.443 70 R N 1.062 121.608 120.500 0.077 0.000 2.328 70 R HA 0.052 4.394 4.340 0.004 0.000 0.207 70 R C 1.260 177.365 176.300 -0.325 0.000 1.056 70 R CA 0.449 56.245 56.100 -0.508 0.000 1.016 70 R CB -0.161 28.974 30.300 -1.942 0.000 0.872 70 R HN 0.380 nan 8.270 nan 0.000 0.471 71 V N 0.367 120.239 119.914 -0.071 0.000 2.469 71 V HA -0.198 3.924 4.120 0.004 0.000 0.251 71 V C 1.056 176.890 176.094 -0.435 0.000 1.064 71 V CA 1.311 63.484 62.300 -0.212 0.000 1.066 71 V CB -0.535 31.139 31.823 -0.249 0.000 0.667 71 V HN 0.093 nan 8.190 nan 0.000 0.461 72 F N 1.030 121.001 119.950 0.036 0.000 2.659 72 F HA 0.300 4.829 4.527 0.003 0.000 0.360 72 F C 0.597 176.421 175.800 0.041 0.000 1.218 72 F CA 0.240 58.267 58.000 0.046 0.000 1.317 72 F CB -0.546 38.507 39.000 0.087 0.000 1.697 72 F HN -0.041 nan 8.300 nan 0.000 0.637 73 T N -0.238 114.376 114.554 0.099 0.000 2.921 73 T HA 0.159 4.511 4.350 0.004 0.000 0.297 73 T C -0.676 174.092 174.700 0.114 0.000 1.013 73 T CA -0.879 61.269 62.100 0.079 0.000 0.990 73 T CB 1.997 70.900 68.868 0.059 0.000 1.023 73 T HN 0.320 nan 8.240 nan 0.000 0.447 74 E N 2.525 122.760 120.200 0.058 0.000 2.180 74 E HA 0.219 4.572 4.350 0.004 0.000 0.283 74 E C -1.294 175.302 176.600 -0.008 0.000 1.061 74 E CA -0.391 56.065 56.400 0.094 0.000 0.861 74 E CB 0.480 30.242 29.700 0.105 0.000 1.056 74 E HN 0.558 nan 8.360 nan 0.000 0.407 75 Y N 4.923 125.247 120.300 0.041 0.000 2.331 75 Y HA 0.296 4.848 4.550 0.003 0.000 0.338 75 Y C -1.812 174.098 175.900 0.018 0.000 0.992 75 Y CA -2.143 55.962 58.100 0.008 0.000 1.121 75 Y CB 1.346 39.800 38.460 -0.010 0.000 1.184 75 Y HN 0.579 nan 8.280 nan 0.000 0.469 76 P HA 0.056 nan 4.420 nan 0.000 0.269 76 P C 0.049 177.405 177.300 0.093 0.000 1.215 76 P CA -0.123 63.019 63.100 0.071 0.000 0.780 76 P CB 0.825 32.530 31.700 0.009 0.000 0.898 77 Q N 0.898 120.735 119.800 0.061 0.000 2.230 77 Q HA -0.128 4.214 4.340 0.004 0.000 0.202 77 Q C 1.202 177.212 176.000 0.017 0.000 0.963 77 Q CA 1.223 57.054 55.803 0.047 0.000 0.866 77 Q CB -0.177 28.582 28.738 0.036 0.000 0.931 77 Q HN 0.632 nan 8.270 nan 0.000 0.452 78 D N 0.303 120.705 120.400 0.003 0.000 2.392 78 D HA -0.090 4.552 4.640 0.004 0.000 0.228 78 D C 0.294 176.567 176.300 -0.045 0.000 1.003 78 D CA 0.447 54.434 54.000 -0.023 0.000 0.917 78 D CB -0.005 40.776 40.800 -0.031 0.000 0.890 78 D HN 0.190 nan 8.370 nan 0.000 0.532 79 I N 0.861 121.416 120.570 -0.024 0.000 2.433 79 I HA 0.142 4.314 4.170 0.004 0.000 0.292 79 I C -0.136 175.935 176.117 -0.075 0.000 1.001 79 I CA -1.340 59.921 61.300 -0.066 0.000 1.119 79 I CB 2.640 40.581 38.000 -0.098 0.000 1.289 79 I HN -0.331 nan 8.210 nan 0.000 0.438 80 V N 4.695 124.525 119.914 -0.139 0.000 2.540 80 V HA -0.080 4.042 4.120 0.004 0.000 0.297 80 V C 0.424 176.279 176.094 -0.399 0.000 1.024 80 V CA 0.364 62.552 62.300 -0.186 0.000 1.105 80 V CB 0.352 32.100 31.823 -0.125 0.000 0.938 80 V HN 0.668 nan 8.190 nan 0.000 0.482 81 D N 3.933 124.026 120.400 -0.511 0.000 2.494 81 D HA 0.043 4.685 4.640 0.004 0.000 0.217 81 D C 0.699 176.678 176.300 -0.535 0.000 1.153 81 D CA -0.284 53.202 54.000 -0.858 0.000 0.954 81 D CB 0.215 40.612 40.800 -0.672 0.000 1.034 81 D HN 0.624 nan 8.370 nan 0.000 0.518 82 Y N 3.086 122.973 120.300 -0.689 0.000 2.315 82 Y HA -0.223 4.330 4.550 0.004 0.000 0.288 82 Y C 0.978 176.455 175.900 -0.705 0.000 1.154 82 Y CA 1.641 59.338 58.100 -0.672 0.000 1.229 82 Y CB -0.042 37.941 38.460 -0.795 0.000 0.980 82 Y HN 0.285 nan 8.280 nan 0.000 0.540 83 F N 0.133 119.910 119.950 -0.287 0.000 2.118 83 F HA -0.054 4.475 4.527 0.003 0.000 0.293 83 F C 2.282 177.896 175.800 -0.310 0.000 1.102 83 F CA 1.317 59.121 58.000 -0.326 0.000 1.247 83 F CB -0.530 38.265 39.000 -0.342 0.000 1.017 83 F HN -0.257 nan 8.300 nan 0.000 0.475 84 K N 0.306 120.599 120.400 -0.179 0.000 2.103 84 K HA -0.162 4.161 4.320 0.004 0.000 0.207 84 K C 1.628 177.890 176.600 -0.563 0.000 1.048 84 K CA 1.467 57.583 56.287 -0.284 0.000 0.930 84 K CB -0.426 31.920 32.500 -0.256 0.000 0.716 84 K HN 0.173 nan 8.250 nan 0.000 0.444 85 N N 0.850 119.163 118.700 -0.644 0.000 2.205 85 N HA -0.135 4.607 4.740 0.004 0.000 0.186 85 N C 1.706 176.920 175.510 -0.493 0.000 1.015 85 N CA 1.663 54.249 53.050 -0.773 0.000 0.862 85 N CB -0.321 37.886 38.487 -0.466 0.000 0.986 85 N HN 0.235 nan 8.380 nan 0.000 0.429 86 S N -1.137 114.336 115.700 -0.378 0.000 2.607 86 S HA 0.084 4.556 4.470 0.004 0.000 0.224 86 S C 0.917 175.473 174.600 -0.073 0.000 0.969 86 S CA -0.367 57.704 58.200 -0.216 0.000 0.927 86 S CB -0.461 62.626 63.200 -0.187 0.000 0.772 86 S HN 0.140 nan 8.310 nan 0.000 0.533 87 C N 3.778 123.028 119.300 -0.083 0.000 2.539 87 C HA 0.456 4.918 4.460 0.004 0.000 0.392 87 C C -0.658 174.395 174.990 0.105 0.000 1.269 87 C CA -1.341 57.694 59.018 0.028 0.000 2.250 87 C CB 1.175 28.933 27.740 0.029 0.000 2.584 87 C HN 0.400 nan 8.230 nan 0.000 0.589 88 P HA 0.052 nan 4.420 nan 0.000 0.255 88 P C 0.945 178.282 177.300 0.062 0.000 1.248 88 P CA 0.771 63.916 63.100 0.076 0.000 0.807 88 P CB 0.077 31.819 31.700 0.071 0.000 1.150 89 A N 0.447 123.297 122.820 0.050 0.000 1.902 89 A HA 0.279 4.601 4.320 0.004 0.000 0.217 89 A C 1.426 179.045 177.584 0.058 0.000 1.181 89 A CA 1.817 53.878 52.037 0.041 0.000 0.623 89 A CB -1.420 17.596 19.000 0.027 0.000 0.818 89 A HN 0.413 nan 8.150 nan 0.000 0.443 90 G N -2.210 106.641 108.800 0.085 0.000 2.472 90 G HA2 0.153 4.115 3.960 0.004 0.000 0.205 90 G HA3 0.153 4.115 3.960 0.004 0.000 0.205 90 G C -0.318 174.728 174.900 0.243 0.000 1.270 90 G CA 0.138 45.335 45.100 0.161 0.000 0.974 90 G HN 1.978 nan 8.290 nan 0.000 0.542 91 Y N -1.448 118.938 120.300 0.143 0.000 2.609 91 Y HA 0.812 5.364 4.550 0.003 0.000 0.336 91 Y C 0.083 176.122 175.900 0.231 0.000 1.129 91 Y CA -0.187 58.037 58.100 0.207 0.000 1.040 91 Y CB 1.286 39.952 38.460 0.343 0.000 1.310 91 Y HN 1.458 nan 8.280 nan 0.000 0.460 92 T N -0.126 114.521 114.554 0.154 0.000 2.950 92 T HA 0.747 5.099 4.350 0.004 0.000 0.288 92 T C -1.110 173.791 174.700 0.334 0.000 1.035 92 T CA -0.575 61.527 62.100 0.004 0.000 1.028 92 T CB 1.864 70.719 68.868 -0.021 0.000 1.109 92 T HN 1.228 nan 8.240 nan 0.000 0.514 93 W N 0.351 121.699 121.300 0.080 0.000 3.217 93 W HA 0.642 5.304 4.660 0.003 0.000 0.323 93 W C -2.158 174.361 176.519 -0.001 0.000 1.216 93 W CA -0.905 56.508 57.345 0.114 0.000 1.194 93 W CB 1.131 30.742 29.460 0.252 0.000 1.397 93 W HN 0.472 nan 8.180 nan 0.000 0.537 94 D N 2.289 122.860 120.400 0.285 0.000 2.649 94 D HA 0.493 5.135 4.640 0.004 0.000 0.249 94 D C -0.917 175.500 176.300 0.194 0.000 1.112 94 D CA -0.517 53.575 54.000 0.154 0.000 0.850 94 D CB 2.733 43.561 40.800 0.047 0.000 1.399 94 D HN 0.397 nan 8.370 nan 0.000 0.503 95 R N 0.677 121.298 120.500 0.201 0.000 2.621 95 R HA 0.547 4.889 4.340 0.004 0.000 0.284 95 R C -1.022 175.245 176.300 -0.054 0.000 0.998 95 R CA -0.599 55.482 56.100 -0.032 0.000 0.895 95 R CB 1.338 31.532 30.300 -0.176 0.000 1.195 95 R HN 0.499 nan 8.270 nan 0.000 0.450 96 S N 2.973 118.584 115.700 -0.149 0.000 2.525 96 S HA 0.593 5.065 4.470 0.004 0.000 0.290 96 S C -0.807 173.684 174.600 -0.183 0.000 1.152 96 S CA -0.647 57.535 58.200 -0.031 0.000 1.072 96 S CB 0.925 64.121 63.200 -0.007 0.000 1.027 96 S HN 0.352 nan 8.310 nan 0.000 0.500 97 F N 1.963 121.838 119.950 -0.125 0.000 2.403 97 F HA 0.463 4.992 4.527 0.003 0.000 0.355 97 F C -0.246 175.531 175.800 -0.040 0.000 1.119 97 F CA -1.139 56.789 58.000 -0.119 0.000 1.007 97 F CB 1.190 40.135 39.000 -0.092 0.000 1.194 97 F HN 0.413 nan 8.300 nan 0.000 0.443 98 L N 4.957 126.227 121.223 0.079 0.000 2.297 98 L HA 0.406 4.748 4.340 0.004 0.000 0.277 98 L C -0.591 176.286 176.870 0.011 0.000 1.040 98 L CA -0.535 54.347 54.840 0.070 0.000 0.867 98 L CB 0.204 42.284 42.059 0.035 0.000 1.244 98 L HN 0.403 nan 8.230 nan 0.000 0.433 99 F N 1.515 121.523 119.950 0.097 0.000 2.459 99 F HA -0.001 4.528 4.527 0.004 0.000 0.346 99 F C 1.846 177.665 175.800 0.032 0.000 1.128 99 F CA -0.199 57.854 58.000 0.089 0.000 1.268 99 F CB 0.690 39.727 39.000 0.061 0.000 1.161 99 F HN 0.547 nan 8.300 nan 0.000 0.583 100 E N 0.228 120.545 120.200 0.195 0.000 2.267 100 E HA -0.236 4.116 4.350 0.004 0.000 0.197 100 E C 0.658 177.320 176.600 0.104 0.000 0.998 100 E CA 1.472 57.938 56.400 0.110 0.000 0.830 100 E CB -0.465 29.286 29.700 0.085 0.000 0.751 100 E HN 0.710 nan 8.360 nan 0.000 0.491 101 D N -0.260 120.219 120.400 0.132 0.000 2.319 101 D HA 0.102 4.744 4.640 0.004 0.000 0.230 101 D C 1.295 177.613 176.300 0.030 0.000 1.094 101 D CA 0.457 54.500 54.000 0.072 0.000 0.856 101 D CB 0.374 41.213 40.800 0.065 0.000 0.915 101 D HN 0.348 nan 8.370 nan 0.000 0.517 102 G N -0.472 108.353 108.800 0.041 0.000 2.225 102 G HA2 -0.223 3.739 3.960 0.004 0.000 0.254 102 G HA3 -0.223 3.739 3.960 0.004 0.000 0.254 102 G C 0.589 175.451 174.900 -0.063 0.000 0.988 102 G CA 0.119 45.219 45.100 -0.001 0.000 0.625 102 G HN 0.863 nan 8.290 nan 0.000 0.527 103 A N -0.258 122.469 122.820 -0.154 0.000 2.462 103 A HA 0.627 4.949 4.320 0.004 0.000 0.243 103 A C 0.237 177.738 177.584 -0.138 0.000 1.076 103 A CA 0.841 52.604 52.037 -0.457 0.000 0.773 103 A CB 0.932 19.142 19.000 -1.316 0.000 1.010 103 A HN 1.261 nan 8.150 nan 0.000 0.493 104 V N 1.944 121.747 119.914 -0.185 0.000 2.623 104 V HA 0.386 4.508 4.120 0.004 0.000 0.304 104 V C -0.395 175.703 176.094 0.007 0.000 1.054 104 V CA -0.557 61.751 62.300 0.014 0.000 0.882 104 V CB 1.387 33.210 31.823 0.000 0.000 1.002 104 V HN 1.093 nan 8.190 nan 0.000 0.424 105 C N 5.436 124.804 119.300 0.114 0.000 2.614 105 C HA 0.735 5.198 4.460 0.004 0.000 0.320 105 C C -0.149 174.847 174.990 0.011 0.000 1.200 105 C CA -0.807 58.156 59.018 -0.091 0.000 1.700 105 C CB 1.320 28.772 27.740 -0.480 0.000 2.275 105 C HN 0.741 nan 8.230 nan 0.000 0.492 106 I N 1.397 121.886 120.570 -0.136 0.000 2.509 106 I HA 0.497 4.669 4.170 0.004 0.000 0.293 106 I C -0.501 175.526 176.117 -0.149 0.000 1.020 106 I CA -0.073 61.229 61.300 0.004 0.000 1.088 106 I CB 1.567 39.604 38.000 0.062 0.000 1.267 106 I HN 0.672 nan 8.210 nan 0.000 0.430 107 C N 5.607 124.954 119.300 0.079 0.000 2.563 107 C HA 0.566 5.029 4.460 0.004 0.000 0.314 107 C C -0.777 174.140 174.990 -0.121 0.000 1.199 107 C CA -0.564 58.451 59.018 -0.005 0.000 1.564 107 C CB 1.072 28.973 27.740 0.270 0.000 2.173 107 C HN 0.878 nan 8.230 nan 0.000 0.485 108 N N 2.485 121.006 118.700 -0.298 0.000 2.321 108 N HA 0.771 5.513 4.740 0.004 0.000 0.299 108 N C -0.987 174.079 175.510 -0.740 0.000 1.048 108 N CA -0.290 52.484 53.050 -0.461 0.000 0.836 108 N CB 1.897 40.251 38.487 -0.221 0.000 1.269 108 N HN 0.975 nan 8.380 nan 0.000 0.486 109 A N 0.935 123.073 122.820 -1.138 0.000 2.539 109 A HA 0.519 4.841 4.320 0.004 0.000 0.296 109 A C -1.836 175.288 177.584 -0.767 0.000 1.073 109 A CA -0.679 50.746 52.037 -1.020 0.000 0.700 109 A CB 1.676 19.896 19.000 -1.301 0.000 1.296 109 A HN 0.643 nan 8.150 nan 0.000 0.405 110 D N 1.266 121.334 120.400 -0.553 0.000 2.502 110 D HA 0.569 5.212 4.640 0.004 0.000 0.249 110 D C -1.543 174.550 176.300 -0.344 0.000 1.092 110 D CA -0.151 53.628 54.000 -0.370 0.000 0.839 110 D CB 1.271 41.940 40.800 -0.219 0.000 1.264 110 D HN 0.252 nan 8.370 nan 0.000 0.511 111 I N 2.187 122.580 120.570 -0.295 0.000 2.404 111 I HA 0.338 4.510 4.170 0.004 0.000 0.293 111 I C 0.332 176.438 176.117 -0.020 0.000 0.992 111 I CA -0.199 61.024 61.300 -0.128 0.000 1.149 111 I CB 2.138 40.071 38.000 -0.111 0.000 1.315 111 I HN 0.210 nan 8.210 nan 0.000 0.446 112 T N 4.891 119.480 114.554 0.059 0.000 2.923 112 T HA 0.622 4.974 4.350 0.004 0.000 0.311 112 T C -1.442 173.335 174.700 0.129 0.000 1.183 112 T CA -0.444 61.704 62.100 0.081 0.000 1.020 112 T CB 1.301 70.198 68.868 0.048 0.000 1.165 112 T HN 0.157 nan 8.240 nan 0.000 0.482 113 V N 3.549 123.529 119.914 0.110 0.000 2.370 113 V HA 0.512 4.634 4.120 0.004 0.000 0.279 113 V C 0.555 176.724 176.094 0.125 0.000 1.029 113 V CA -0.656 61.716 62.300 0.120 0.000 0.870 113 V CB 1.455 33.331 31.823 0.089 0.000 0.984 113 V HN 0.918 nan 8.190 nan 0.000 0.451 114 S N 4.312 120.123 115.700 0.186 0.000 2.411 114 S HA 0.200 4.672 4.470 0.004 0.000 0.304 114 S C 0.945 175.613 174.600 0.113 0.000 1.098 114 S CA -0.596 57.694 58.200 0.149 0.000 1.068 114 S CB 0.820 64.162 63.200 0.237 0.000 1.032 114 S HN 0.488 nan 8.310 nan 0.000 0.511 115 V N 4.783 124.743 119.914 0.077 0.000 2.667 115 V HA -0.059 4.064 4.120 0.004 0.000 0.252 115 V C 2.593 178.722 176.094 0.057 0.000 1.065 115 V CA 1.909 64.247 62.300 0.065 0.000 1.083 115 V CB -0.751 31.103 31.823 0.052 0.000 0.692 115 V HN 0.894 nan 8.190 nan 0.000 0.468 116 E N 1.678 121.910 120.200 0.054 0.000 2.110 116 E HA -0.240 4.112 4.350 0.004 0.000 0.193 116 E C 1.812 178.446 176.600 0.057 0.000 0.988 116 E CA 1.857 58.285 56.400 0.046 0.000 0.804 116 E CB -0.230 29.491 29.700 0.036 0.000 0.745 116 E HN 0.719 nan 8.360 nan 0.000 0.458 117 E N -0.384 119.865 120.200 0.081 0.000 2.474 117 E HA 0.097 4.449 4.350 0.004 0.000 0.195 117 E C -0.021 176.620 176.600 0.068 0.000 1.039 117 E CA 0.280 56.731 56.400 0.086 0.000 0.881 117 E CB -0.005 29.777 29.700 0.137 0.000 0.970 117 E HN 0.215 nan 8.360 nan 0.000 0.486 118 N N 0.755 119.495 118.700 0.067 0.000 2.716 118 N HA -0.204 4.538 4.740 0.004 0.000 0.250 118 N C -1.779 173.759 175.510 0.047 0.000 1.033 118 N CA 0.515 53.600 53.050 0.058 0.000 0.727 118 N CB -1.423 37.093 38.487 0.049 0.000 0.950 118 N HN 0.288 nan 8.380 nan 0.000 0.541 119 C N 0.860 120.195 119.300 0.058 0.000 2.547 119 C HA 0.708 5.171 4.460 0.004 0.000 0.313 119 C C 0.191 175.184 174.990 0.006 0.000 1.191 119 C CA -0.986 58.027 59.018 -0.009 0.000 1.474 119 C CB 0.982 28.688 27.740 -0.056 0.000 2.081 119 C HN 0.495 nan 8.230 nan 0.000 0.476 120 M N 4.749 124.313 119.600 -0.059 0.000 2.144 120 M HA 0.442 4.924 4.480 0.004 0.000 0.356 120 M C -1.448 174.717 176.300 -0.224 0.000 1.217 120 M CA -0.105 55.185 55.300 -0.016 0.000 1.087 120 M CB 0.749 33.406 32.600 0.094 0.000 1.609 120 M HN 0.713 nan 8.290 nan 0.000 0.467 121 Y N 3.059 123.343 120.300 -0.026 0.000 2.330 121 Y HA 0.345 4.896 4.550 0.003 0.000 0.336 121 Y C -0.081 175.803 175.900 -0.027 0.000 1.036 121 Y CA -0.275 57.794 58.100 -0.052 0.000 1.125 121 Y CB 0.786 39.228 38.460 -0.030 0.000 1.194 121 Y HN 0.454 nan 8.280 nan 0.000 0.469 122 H N 3.212 122.243 119.070 -0.064 0.000 2.727 122 H HA 0.352 4.910 4.556 0.003 0.000 0.330 122 H C -1.545 173.837 175.328 0.091 0.000 0.986 122 H CA -0.666 55.378 56.048 -0.007 0.000 1.251 122 H CB 1.586 31.290 29.762 -0.096 0.000 1.493 122 H HN 0.738 nan 8.280 nan 0.000 0.515 123 E N 3.066 123.222 120.200 -0.073 0.000 2.218 123 E HA 0.373 4.725 4.350 0.004 0.000 0.263 123 E C -1.411 175.107 176.600 -0.136 0.000 0.879 123 E CA -0.607 55.794 56.400 0.001 0.000 0.762 123 E CB 1.216 30.900 29.700 -0.027 0.000 1.166 123 E HN 0.642 nan 8.360 nan 0.000 0.415 124 S N 3.555 119.243 115.700 -0.020 0.000 2.569 124 S HA 0.708 5.180 4.470 0.004 0.000 0.280 124 S C -0.996 173.542 174.600 -0.103 0.000 1.111 124 S CA -1.178 56.951 58.200 -0.118 0.000 0.887 124 S CB 1.524 64.715 63.200 -0.015 0.000 1.095 124 S HN 0.244 nan 8.310 nan 0.000 0.476 125 K N 1.333 121.630 120.400 -0.172 0.000 2.292 125 K HA 0.536 4.859 4.320 0.004 0.000 0.257 125 K C -1.863 174.485 176.600 -0.419 0.000 0.940 125 K CA -0.323 55.799 56.287 -0.276 0.000 0.811 125 K CB 1.751 34.184 32.500 -0.111 0.000 1.120 125 K HN 0.784 nan 8.250 nan 0.000 0.428 126 F N 3.348 122.811 119.950 -0.812 0.000 2.539 126 F HA 0.366 4.895 4.527 0.004 0.000 0.328 126 F C -1.412 173.916 175.800 -0.785 0.000 1.148 126 F CA -0.703 56.945 58.000 -0.587 0.000 0.940 126 F CB 0.951 39.821 39.000 -0.216 0.000 1.194 126 F HN 0.422 nan 8.300 nan 0.000 0.438 127 Y N 3.550 123.659 120.300 -0.320 0.000 2.409 127 Y HA 0.739 5.292 4.550 0.004 0.000 0.343 127 Y C 0.329 176.103 175.900 -0.209 0.000 0.973 127 Y CA -1.358 56.660 58.100 -0.137 0.000 1.064 127 Y CB 2.270 40.669 38.460 -0.103 0.000 1.207 127 Y HN 0.712 nan 8.280 nan 0.000 0.452 128 G N 1.226 110.118 108.800 0.152 0.000 2.662 128 G HA2 0.622 4.584 3.960 0.004 0.000 0.302 128 G HA3 0.622 4.584 3.960 0.004 0.000 0.302 128 G C -1.599 173.417 174.900 0.194 0.000 1.389 128 G CA -0.935 44.281 45.100 0.194 0.000 0.998 128 G HN 0.772 nan 8.290 nan 0.000 0.502 129 V N -0.313 119.633 119.914 0.055 0.000 2.962 129 V HA 0.731 4.853 4.120 0.004 0.000 0.313 129 V C 0.405 176.428 176.094 -0.119 0.000 1.099 129 V CA -1.050 61.264 62.300 0.023 0.000 0.971 129 V CB 1.885 33.714 31.823 0.009 0.000 1.028 129 V HN 0.850 nan 8.190 nan 0.000 0.430 130 N N 0.389 119.063 118.700 -0.044 0.000 2.776 130 N HA -0.175 4.567 4.740 0.004 0.000 0.250 130 N C -0.646 174.759 175.510 -0.175 0.000 1.112 130 N CA 0.890 53.885 53.050 -0.093 0.000 0.733 130 N CB -0.974 37.446 38.487 -0.113 0.000 1.097 130 N HN 0.786 nan 8.380 nan 0.000 0.558 131 F N 1.461 121.373 119.950 -0.064 0.000 2.467 131 F HA 0.256 4.785 4.527 0.004 0.000 0.362 131 F C -1.395 174.371 175.800 -0.057 0.000 1.090 131 F CA -1.436 56.500 58.000 -0.107 0.000 1.202 131 F CB 0.455 39.366 39.000 -0.148 0.000 1.113 131 F HN -0.101 nan 8.300 nan 0.000 0.541 132 P HA 0.044 nan 4.420 nan 0.000 0.267 132 P C 0.175 177.515 177.300 0.066 0.000 1.205 132 P CA 0.099 63.237 63.100 0.063 0.000 0.765 132 P CB 1.050 32.774 31.700 0.040 0.000 0.828 133 A N 3.787 126.637 122.820 0.050 0.000 1.958 133 A HA -0.221 4.102 4.320 0.004 0.000 0.221 133 A C 1.393 178.987 177.584 0.017 0.000 1.178 133 A CA 1.877 53.935 52.037 0.034 0.000 0.642 133 A CB -0.882 18.134 19.000 0.027 0.000 0.816 133 A HN 0.502 nan 8.150 nan 0.000 0.453 134 D N -0.485 119.925 120.400 0.016 0.000 2.325 134 D HA 0.216 4.858 4.640 0.004 0.000 0.225 134 D C 0.886 177.189 176.300 0.005 0.000 1.096 134 D CA 0.648 54.651 54.000 0.005 0.000 0.844 134 D CB -0.092 40.712 40.800 0.005 0.000 0.925 134 D HN 0.401 nan 8.370 nan 0.000 0.513 135 G N 1.601 110.410 108.800 0.015 0.000 2.528 135 G HA2 0.252 4.215 3.960 0.004 0.000 0.289 135 G HA3 0.252 4.215 3.960 0.004 0.000 0.289 135 G C -1.467 173.428 174.900 -0.008 0.000 1.192 135 G CA -0.966 44.144 45.100 0.016 0.000 0.921 135 G HN -0.142 nan 8.290 nan 0.000 0.512 136 P HA -0.077 nan 4.420 nan 0.000 0.222 136 P C 1.841 179.094 177.300 -0.078 0.000 1.147 136 P CA 0.381 63.455 63.100 -0.042 0.000 0.790 136 P CB 0.177 31.856 31.700 -0.035 0.000 0.780 137 V N -0.195 119.668 119.914 -0.084 0.000 2.323 137 V HA -0.174 3.948 4.120 0.004 0.000 0.244 137 V C 2.533 178.522 176.094 -0.175 0.000 1.041 137 V CA 1.639 63.832 62.300 -0.178 0.000 1.025 137 V CB -0.995 30.627 31.823 -0.334 0.000 0.656 137 V HN 0.031 nan 8.190 nan 0.000 0.451 138 M N -0.687 118.841 119.600 -0.120 0.000 2.394 138 M HA -0.004 4.478 4.480 0.004 0.000 0.264 138 M C 1.727 177.975 176.300 -0.087 0.000 1.073 138 M CA 1.271 56.519 55.300 -0.087 0.000 1.111 138 M CB -0.890 31.692 32.600 -0.029 0.000 1.401 138 M HN 0.184 nan 8.290 nan 0.000 0.448 139 K N 0.807 121.159 120.400 -0.080 0.000 2.404 139 K HA 0.107 4.429 4.320 0.004 0.000 0.194 139 K C 0.023 176.563 176.600 -0.101 0.000 1.023 139 K CA 0.034 56.274 56.287 -0.078 0.000 1.094 139 K CB 0.134 32.601 32.500 -0.054 0.000 0.841 139 K HN 0.354 nan 8.250 nan 0.000 0.523 140 K N 0.652 120.976 120.400 -0.127 0.000 3.257 140 K HA -0.164 4.158 4.320 0.004 0.000 0.270 140 K C 0.077 176.601 176.600 -0.127 0.000 0.984 140 K CA 0.484 56.680 56.287 -0.152 0.000 0.739 140 K CB -0.861 31.531 32.500 -0.180 0.000 1.351 140 K HN 0.048 nan 8.250 nan 0.000 0.463 141 M N 0.444 119.979 119.600 -0.109 0.000 2.778 141 M HA 0.025 4.507 4.480 0.004 0.000 0.359 141 M C 0.609 176.853 176.300 -0.095 0.000 1.216 141 M CA 0.260 55.507 55.300 -0.089 0.000 0.935 141 M CB 0.291 32.852 32.600 -0.066 0.000 1.330 141 M HN 0.336 nan 8.290 nan 0.000 0.516 142 T N -3.041 111.439 114.554 -0.123 0.000 2.948 142 T HA 0.572 4.925 4.350 0.004 0.000 0.285 142 T C -0.240 174.378 174.700 -0.137 0.000 1.019 142 T CA -0.404 61.611 62.100 -0.143 0.000 1.013 142 T CB 2.647 71.399 68.868 -0.193 0.000 1.117 142 T HN 0.080 nan 8.240 nan 0.000 0.533 143 D N 0.505 120.820 120.400 -0.141 0.000 3.100 143 D HA 0.246 4.889 4.640 0.004 0.000 0.350 143 D C -0.335 175.911 176.300 -0.089 0.000 1.310 143 D CA -0.047 53.893 54.000 -0.100 0.000 0.741 143 D CB -0.691 40.068 40.800 -0.069 0.000 1.248 143 D HN 0.785 nan 8.370 nan 0.000 0.527 144 N N -0.115 118.512 118.700 -0.123 0.000 5.617 144 N HA -0.201 4.541 4.740 0.004 0.000 0.380 144 N C -1.292 174.158 175.510 -0.101 0.000 1.335 144 N CA 0.292 53.312 53.050 -0.049 0.000 2.459 144 N CB -0.258 38.264 38.487 0.059 0.000 0.592 144 N HN 0.174 nan 8.380 nan 0.000 0.666 145 W N 1.113 122.469 121.300 0.093 0.000 2.381 145 W HA 0.422 5.084 4.660 0.004 0.000 0.329 145 W C 1.022 177.586 176.519 0.076 0.000 1.157 145 W CA -0.356 57.045 57.345 0.094 0.000 1.240 145 W CB 0.501 30.015 29.460 0.090 0.000 1.199 145 W HN 0.432 nan 8.180 nan 0.000 0.579 146 E N 2.727 123.116 120.200 0.315 0.000 2.373 146 E HA 0.155 4.507 4.350 0.004 0.000 0.267 146 E C -1.956 174.758 176.600 0.189 0.000 1.032 146 E CA -1.703 54.816 56.400 0.199 0.000 0.889 146 E CB 0.583 30.379 29.700 0.161 0.000 0.984 146 E HN 0.007 nan 8.360 nan 0.000 0.425 147 P HA -0.024 nan 4.420 nan 0.000 0.268 147 P C -1.223 176.123 177.300 0.078 0.000 1.208 147 P CA 0.106 63.266 63.100 0.101 0.000 0.777 147 P CB 0.833 32.574 31.700 0.068 0.000 0.875 148 S N 0.730 116.475 115.700 0.074 0.000 2.661 148 S HA 0.603 5.076 4.470 0.004 0.000 0.285 148 S C -1.301 173.340 174.600 0.068 0.000 1.138 148 S CA -0.780 57.451 58.200 0.052 0.000 0.855 148 S CB 1.295 64.487 63.200 -0.014 0.000 1.136 148 S HN 0.564 nan 8.310 nan 0.000 0.484 149 C N 1.573 120.891 119.300 0.029 0.000 2.344 149 C HA 0.659 5.121 4.460 0.004 0.000 0.326 149 C C -0.285 174.762 174.990 0.095 0.000 1.201 149 C CA -0.216 58.811 59.018 0.015 0.000 1.410 149 C CB -0.344 27.300 27.740 -0.160 0.000 2.070 149 C HN 1.022 nan 8.230 nan 0.000 0.445 150 E N 4.214 124.536 120.200 0.204 0.000 2.197 150 E HA 0.343 4.695 4.350 0.004 0.000 0.281 150 E C -0.652 176.119 176.600 0.285 0.000 0.995 150 E CA -0.396 56.134 56.400 0.216 0.000 0.808 150 E CB 0.827 30.709 29.700 0.303 0.000 1.093 150 E HN 0.694 nan 8.360 nan 0.000 0.394 151 K N 5.120 125.666 120.400 0.244 0.000 2.258 151 K HA 0.244 4.567 4.320 0.004 0.000 0.284 151 K C -0.739 175.898 176.600 0.063 0.000 1.051 151 K CA -0.484 55.923 56.287 0.200 0.000 0.923 151 K CB 0.583 33.167 32.500 0.140 0.000 1.046 151 K HN 0.421 nan 8.250 nan 0.000 0.474 152 I N 6.665 127.190 120.570 -0.075 0.000 2.339 152 I HA 0.324 4.496 4.170 0.004 0.000 0.290 152 I C -0.239 175.817 176.117 -0.103 0.000 0.994 152 I CA -0.642 60.559 61.300 -0.166 0.000 1.191 152 I CB 1.020 38.705 38.000 -0.524 0.000 1.343 152 I HN 0.615 nan 8.210 nan 0.000 0.458 153 I N 8.125 128.685 120.570 -0.017 0.000 2.436 153 I HA 0.337 4.510 4.170 0.004 0.000 0.289 153 I C -2.318 173.798 176.117 -0.003 0.000 1.010 153 I CA -1.899 59.415 61.300 0.022 0.000 1.098 153 I CB 2.544 40.543 38.000 -0.000 0.000 1.266 153 I HN 0.288 nan 8.210 nan 0.000 0.434 154 P HA 0.109 nan 4.420 nan 0.000 0.275 154 P C -0.615 176.676 177.300 -0.014 0.000 1.227 154 P CA -0.191 62.891 63.100 -0.030 0.000 0.781 154 P CB 1.394 33.095 31.700 0.003 0.000 0.906 155 V N 5.917 125.814 119.914 -0.028 0.000 2.257 155 V HA 0.163 4.285 4.120 0.004 0.000 0.269 155 V C -1.335 174.761 176.094 0.003 0.000 1.040 155 V CA -1.270 61.026 62.300 -0.006 0.000 0.813 155 V CB 0.941 32.763 31.823 -0.002 0.000 1.065 155 V HN 0.517 nan 8.190 nan 0.000 0.457 156 P HA -0.039 nan 4.420 nan 0.000 0.227 156 P C 1.438 178.750 177.300 0.019 0.000 1.161 156 P CA 0.527 63.636 63.100 0.015 0.000 0.788 156 P CB 0.398 32.108 31.700 0.017 0.000 0.822 157 K N 0.398 120.807 120.400 0.016 0.000 2.362 157 K HA -0.119 4.204 4.320 0.004 0.000 0.200 157 K C 1.453 178.066 176.600 0.022 0.000 1.046 157 K CA 1.206 57.503 56.287 0.017 0.000 0.952 157 K CB 0.108 32.615 32.500 0.013 0.000 0.753 157 K HN 0.210 nan 8.250 nan 0.000 0.466 158 Q N -1.631 118.186 119.800 0.027 0.000 2.280 158 Q HA 0.124 4.466 4.340 0.004 0.000 0.244 158 Q C 0.453 176.487 176.000 0.057 0.000 0.847 158 Q CA 0.404 56.229 55.803 0.037 0.000 0.945 158 Q CB 1.176 29.934 28.738 0.034 0.000 1.115 158 Q HN 0.462 nan 8.270 nan 0.000 0.513 159 G N 2.553 111.389 108.800 0.061 0.000 2.221 159 G HA2 -0.260 3.702 3.960 0.004 0.000 0.265 159 G HA3 -0.260 3.702 3.960 0.004 0.000 0.265 159 G C 0.122 175.126 174.900 0.173 0.000 1.041 159 G CA 0.819 45.985 45.100 0.111 0.000 0.807 159 G HN 0.457 nan 8.290 nan 0.000 0.502 160 I N -3.103 117.506 120.570 0.064 0.000 3.067 160 I HA 0.887 5.059 4.170 0.004 0.000 0.312 160 I C 0.111 176.121 176.117 -0.179 0.000 1.073 160 I CA -1.881 59.423 61.300 0.007 0.000 1.016 160 I CB 1.815 39.864 38.000 0.083 0.000 1.227 160 I HN -0.069 nan 8.210 nan 0.000 0.456 161 L N 1.870 122.950 121.223 -0.239 0.000 2.322 161 L HA 0.621 4.964 4.340 0.004 0.000 0.269 161 L C -0.420 176.507 176.870 0.095 0.000 1.012 161 L CA -0.880 53.873 54.840 -0.144 0.000 0.815 161 L CB 1.846 43.724 42.059 -0.303 0.000 1.295 161 L HN 0.612 nan 8.230 nan 0.000 0.438 162 K N 0.195 120.653 120.400 0.096 0.000 2.259 162 K HA 0.664 4.986 4.320 0.004 0.000 0.252 162 K C -0.402 176.311 176.600 0.188 0.000 0.936 162 K CA -0.551 55.798 56.287 0.103 0.000 0.810 162 K CB 2.301 34.817 32.500 0.027 0.000 1.143 162 K HN 0.777 nan 8.250 nan 0.000 0.427 163 G N 0.824 109.735 108.800 0.186 0.000 2.452 163 G HA2 0.382 4.344 3.960 0.004 0.000 0.324 163 G HA3 0.382 4.344 3.960 0.004 0.000 0.324 163 G C -1.511 173.434 174.900 0.075 0.000 1.214 163 G CA -0.168 45.078 45.100 0.242 0.000 0.947 163 G HN 0.538 nan 8.290 nan 0.000 0.478 164 D N 0.300 120.742 120.400 0.070 0.000 2.602 164 D HA 0.420 5.062 4.640 0.004 0.000 0.245 164 D C -1.422 174.887 176.300 0.016 0.000 1.325 164 D CA -0.378 53.635 54.000 0.021 0.000 0.952 164 D CB 1.740 42.544 40.800 0.007 0.000 1.317 164 D HN 0.357 nan 8.370 nan 0.000 0.577 165 V N 2.906 122.796 119.914 -0.041 0.000 2.733 165 V HA 0.586 4.709 4.120 0.004 0.000 0.306 165 V C -1.073 174.876 176.094 -0.241 0.000 1.084 165 V CA -0.546 61.681 62.300 -0.122 0.000 0.905 165 V CB 2.074 33.790 31.823 -0.177 0.000 1.010 165 V HN 0.550 nan 8.190 nan 0.000 0.424 166 S N 8.077 123.663 115.700 -0.190 0.000 2.430 166 S HA 0.663 5.135 4.470 0.004 0.000 0.289 166 S C -0.365 174.047 174.600 -0.314 0.000 1.143 166 S CA -0.608 57.447 58.200 -0.241 0.000 1.067 166 S CB 0.220 63.356 63.200 -0.107 0.000 0.964 166 S HN 0.656 nan 8.310 nan 0.000 0.485 167 M N 4.205 123.498 119.600 -0.510 0.000 2.664 167 M HA 0.444 4.926 4.480 0.004 0.000 0.314 167 M C -1.581 174.527 176.300 -0.319 0.000 1.200 167 M CA -0.457 54.612 55.300 -0.385 0.000 0.916 167 M CB 1.729 33.832 32.600 -0.829 0.000 1.717 167 M HN 0.649 nan 8.290 nan 0.000 0.470 168 Y N 1.569 122.020 120.300 0.251 0.000 2.329 168 Y HA 0.406 4.958 4.550 0.004 0.000 0.328 168 Y C -0.533 175.471 175.900 0.173 0.000 0.992 168 Y CA -0.899 57.316 58.100 0.192 0.000 1.151 168 Y CB 1.527 40.040 38.460 0.087 0.000 1.150 168 Y HN 0.450 nan 8.280 nan 0.000 0.450 169 L N 5.498 126.713 121.223 -0.014 0.000 2.295 169 L HA 0.413 4.755 4.340 0.004 0.000 0.288 169 L C -0.699 176.064 176.870 -0.178 0.000 1.079 169 L CA -0.307 54.228 54.840 -0.509 0.000 0.830 169 L CB -0.203 41.335 42.059 -0.868 0.000 1.200 169 L HN 0.546 nan 8.230 nan 0.000 0.438 170 L N 5.835 126.982 121.223 -0.125 0.000 2.485 170 L HA 0.163 4.505 4.340 0.004 0.000 0.275 170 L C -0.041 176.777 176.870 -0.087 0.000 1.207 170 L CA 0.119 54.925 54.840 -0.057 0.000 0.855 170 L CB 0.159 42.202 42.059 -0.028 0.000 1.114 170 L HN 0.525 nan 8.230 nan 0.000 0.485 171 L N 2.871 124.064 121.223 -0.049 0.000 2.334 171 L HA 0.353 4.695 4.340 0.004 0.000 0.272 171 L C 1.072 177.914 176.870 -0.046 0.000 1.020 171 L CA -0.804 54.003 54.840 -0.054 0.000 0.812 171 L CB 1.575 43.614 42.059 -0.032 0.000 1.264 171 L HN 0.542 nan 8.230 nan 0.000 0.439 172 K N 0.681 121.050 120.400 -0.052 0.000 2.097 172 K HA -0.170 4.152 4.320 0.004 0.000 0.206 172 K C 1.183 177.764 176.600 -0.032 0.000 1.049 172 K CA 1.725 57.985 56.287 -0.044 0.000 0.933 172 K CB -0.036 32.433 32.500 -0.050 0.000 0.717 172 K HN 0.768 nan 8.250 nan 0.000 0.442 173 D N -0.956 119.427 120.400 -0.028 0.000 2.378 173 D HA -0.038 4.604 4.640 0.004 0.000 0.227 173 D C 1.061 177.352 176.300 -0.015 0.000 1.012 173 D CA 0.980 54.968 54.000 -0.020 0.000 0.905 173 D CB 0.019 40.809 40.800 -0.016 0.000 0.895 173 D HN 0.311 nan 8.370 nan 0.000 0.532 174 G N -1.124 107.666 108.800 -0.016 0.000 2.199 174 G HA2 -0.196 3.766 3.960 0.004 0.000 0.254 174 G HA3 -0.196 3.766 3.960 0.004 0.000 0.254 174 G C 0.719 175.615 174.900 -0.006 0.000 0.982 174 G CA 0.211 45.303 45.100 -0.012 0.000 0.632 174 G HN 0.821 nan 8.290 nan 0.000 0.529 175 G N -0.092 108.707 108.800 -0.001 0.000 2.611 175 G HA2 0.616 4.578 3.960 0.004 0.000 0.273 175 G HA3 0.616 4.578 3.960 0.004 0.000 0.273 175 G C 0.231 175.145 174.900 0.024 0.000 1.305 175 G CA 0.135 45.243 45.100 0.013 0.000 1.010 175 G HN 1.113 nan 8.290 nan 0.000 0.509 176 R N -1.430 119.105 120.500 0.058 0.000 2.725 176 R HA 0.623 4.965 4.340 0.004 0.000 0.277 176 R C -2.033 174.351 176.300 0.140 0.000 0.987 176 R CA -1.012 55.153 56.100 0.108 0.000 0.901 176 R CB 1.809 32.203 30.300 0.157 0.000 1.207 176 R HN 0.423 nan 8.270 nan 0.000 0.463 177 L N 2.139 123.443 121.223 0.135 0.000 2.343 177 L HA 0.465 4.807 4.340 0.004 0.000 0.278 177 L C -0.500 176.450 176.870 0.133 0.000 0.996 177 L CA -0.589 54.339 54.840 0.148 0.000 0.831 177 L CB 1.502 43.649 42.059 0.147 0.000 1.232 177 L HN 0.589 nan 8.230 nan 0.000 0.413 178 R N 3.770 124.304 120.500 0.058 0.000 2.543 178 R HA 0.491 4.833 4.340 0.004 0.000 0.277 178 R C -0.856 175.388 176.300 -0.093 0.000 1.074 178 R CA -0.345 55.634 56.100 -0.202 0.000 1.076 178 R CB 0.895 31.045 30.300 -0.251 0.000 0.993 178 R HN 0.670 nan 8.270 nan 0.000 0.459 179 C N 2.583 121.756 119.300 -0.212 0.000 2.701 179 C HA 0.228 4.691 4.460 0.004 0.000 0.336 179 C C -1.028 173.822 174.990 -0.234 0.000 1.123 179 C CA -0.625 58.238 59.018 -0.259 0.000 1.326 179 C CB 1.687 29.201 27.740 -0.377 0.000 1.833 179 C HN 0.849 nan 8.230 nan 0.000 0.473 180 Q N 4.080 123.802 119.800 -0.129 0.000 2.303 180 Q HA 0.614 4.956 4.340 0.004 0.000 0.257 180 Q C -1.551 174.494 176.000 0.075 0.000 0.941 180 Q CA -0.010 55.739 55.803 -0.090 0.000 0.931 180 Q CB 0.452 29.149 28.738 -0.068 0.000 1.215 180 Q HN 0.570 nan 8.270 nan 0.000 0.437 181 F N 2.935 122.708 119.950 -0.295 0.000 2.415 181 F HA 0.422 4.951 4.527 0.003 0.000 0.348 181 F C -0.142 175.482 175.800 -0.293 0.000 1.119 181 F CA -1.037 56.719 58.000 -0.406 0.000 1.069 181 F CB 1.292 39.992 39.000 -0.500 0.000 1.124 181 F HN 0.492 nan 8.300 nan 0.000 0.472 182 D N 2.470 122.796 120.400 -0.123 0.000 2.492 182 D HA 0.348 4.990 4.640 0.004 0.000 0.248 182 D C -0.688 175.507 176.300 -0.174 0.000 1.101 182 D CA -0.163 53.771 54.000 -0.110 0.000 0.840 182 D CB 2.377 43.135 40.800 -0.071 0.000 1.209 182 D HN 0.336 nan 8.370 nan 0.000 0.524 183 T N 0.758 115.196 114.554 -0.193 0.000 2.861 183 T HA 0.400 4.752 4.350 0.004 0.000 0.287 183 T C -0.030 174.481 174.700 -0.314 0.000 1.003 183 T CA -0.619 61.281 62.100 -0.333 0.000 0.977 183 T CB 2.123 70.613 68.868 -0.630 0.000 0.996 183 T HN -0.004 nan 8.240 nan 0.000 0.448 184 V N 3.411 123.186 119.914 -0.232 0.000 2.370 184 V HA 0.428 4.550 4.120 0.004 0.000 0.283 184 V C -1.222 174.853 176.094 -0.032 0.000 1.023 184 V CA -0.885 61.358 62.300 -0.095 0.000 0.857 184 V CB 0.547 32.375 31.823 0.008 0.000 0.985 184 V HN 0.843 nan 8.190 nan 0.000 0.443 185 Y N 3.437 123.882 120.300 0.243 0.000 2.334 185 Y HA 0.543 5.095 4.550 0.004 0.000 0.336 185 Y C 0.392 176.500 175.900 0.347 0.000 0.960 185 Y CA -0.643 57.697 58.100 0.400 0.000 1.164 185 Y CB 1.648 40.316 38.460 0.348 0.000 1.155 185 Y HN 0.475 nan 8.280 nan 0.000 0.478 186 K N 2.922 123.691 120.400 0.615 0.000 2.572 186 K HA 0.597 4.919 4.320 0.004 0.000 0.244 186 K C -0.573 176.291 176.600 0.440 0.000 0.965 186 K CA -0.630 55.922 56.287 0.442 0.000 0.943 186 K CB 1.416 34.084 32.500 0.279 0.000 1.154 186 K HN 0.758 nan 8.250 nan 0.000 0.447 187 A N 2.635 125.671 122.820 0.359 0.000 2.540 187 A HA -0.003 4.320 4.320 0.004 0.000 0.239 187 A C 0.613 178.242 177.584 0.075 0.000 1.061 187 A CA 0.362 52.432 52.037 0.055 0.000 0.758 187 A CB 0.208 18.943 19.000 -0.440 0.000 0.991 187 A HN 0.807 nan 8.150 nan 0.000 0.502 188 K N 0.804 121.244 120.400 0.067 0.000 2.487 188 K HA 0.074 4.396 4.320 0.004 0.000 0.192 188 K C 0.509 177.113 176.600 0.006 0.000 1.027 188 K CA 0.560 56.873 56.287 0.043 0.000 1.054 188 K CB 0.196 32.723 32.500 0.045 0.000 0.824 188 K HN 0.550 nan 8.250 nan 0.000 0.510 189 S N 0.256 115.937 115.700 -0.032 0.000 2.536 189 S HA 0.279 4.751 4.470 0.004 0.000 0.298 189 S C -0.366 174.191 174.600 -0.071 0.000 1.083 189 S CA -0.836 57.336 58.200 -0.046 0.000 0.995 189 S CB 1.285 64.449 63.200 -0.060 0.000 1.058 189 S HN -0.110 nan 8.310 nan 0.000 0.488 190 V N 6.268 126.155 119.914 -0.045 0.000 2.475 190 V HA 0.166 4.289 4.120 0.004 0.000 0.292 190 V C -1.774 174.275 176.094 -0.074 0.000 1.003 190 V CA -0.794 61.482 62.300 -0.040 0.000 1.120 190 V CB -0.401 31.411 31.823 -0.019 0.000 0.937 190 V HN 0.711 nan 8.190 nan 0.000 0.476 191 P HA 0.276 nan 4.420 nan 0.000 0.276 191 P C 0.371 177.647 177.300 -0.040 0.000 1.264 191 P CA -0.462 62.578 63.100 -0.100 0.000 0.769 191 P CB 0.980 32.654 31.700 -0.042 0.000 0.840 192 R N 1.970 122.444 120.500 -0.045 0.000 2.093 192 R HA 0.069 4.411 4.340 0.004 0.000 0.224 192 R C 0.421 176.712 176.300 -0.016 0.000 1.101 192 R CA 1.053 57.140 56.100 -0.021 0.000 0.979 192 R CB -0.356 29.934 30.300 -0.016 0.000 0.877 192 R HN 0.484 nan 8.270 nan 0.000 0.441 193 K N -0.124 120.260 120.400 -0.027 0.000 2.259 193 K HA 0.418 4.741 4.320 0.004 0.000 0.249 193 K C -0.332 176.269 176.600 0.002 0.000 0.942 193 K CA -0.339 55.937 56.287 -0.018 0.000 0.816 193 K CB 1.897 34.378 32.500 -0.032 0.000 1.155 193 K HN -0.214 nan 8.250 nan 0.000 0.428 194 M N 3.235 122.844 119.600 0.014 0.000 2.364 194 M HA 0.411 4.893 4.480 0.004 0.000 0.334 194 M C -2.328 173.971 176.300 -0.002 0.000 1.107 194 M CA -2.655 52.666 55.300 0.034 0.000 0.988 194 M CB 1.227 33.846 32.600 0.032 0.000 1.673 194 M HN 0.477 nan 8.290 nan 0.000 0.441 195 P HA 0.212 nan 4.420 nan 0.000 0.274 195 P C -0.802 176.511 177.300 0.020 0.000 1.237 195 P CA -0.271 62.820 63.100 -0.015 0.000 0.793 195 P CB 0.837 32.545 31.700 0.013 0.000 0.977 196 D N 0.664 121.059 120.400 -0.009 0.000 2.377 196 D HA 0.049 4.691 4.640 0.004 0.000 0.245 196 D C 0.381 176.721 176.300 0.067 0.000 1.196 196 D CA -0.055 53.941 54.000 -0.006 0.000 0.962 196 D CB 0.245 40.968 40.800 -0.128 0.000 1.127 196 D HN 0.455 nan 8.370 nan 0.000 0.471 197 W N 2.468 123.772 121.300 0.007 0.000 2.377 197 W HA 0.050 4.713 4.660 0.004 0.000 0.341 197 W C -0.336 176.157 176.519 -0.044 0.000 1.240 197 W CA -0.028 57.276 57.345 -0.068 0.000 1.311 197 W CB -0.333 29.043 29.460 -0.141 0.000 1.175 197 W HN 0.446 nan 8.180 nan 0.000 0.571 198 H N 1.113 120.126 119.070 -0.096 0.000 2.928 198 H HA 0.585 5.143 4.556 0.004 0.000 0.285 198 H C -1.822 173.379 175.328 -0.213 0.000 1.438 198 H CA -1.438 54.376 56.048 -0.390 0.000 1.176 198 H CB 0.626 30.235 29.762 -0.255 0.000 1.864 198 H HN 0.430 nan 8.280 nan 0.000 0.567 199 F N 0.129 120.163 119.950 0.140 0.000 2.458 199 F HA 0.572 5.101 4.527 0.003 0.000 0.330 199 F C 0.301 176.093 175.800 -0.014 0.000 1.082 199 F CA -0.954 57.086 58.000 0.067 0.000 0.995 199 F CB 1.957 41.005 39.000 0.081 0.000 1.170 199 F HN 0.175 nan 8.300 nan 0.000 0.478 200 I N 2.339 122.984 120.570 0.124 0.000 2.418 200 I HA 0.258 4.430 4.170 0.004 0.000 0.287 200 I C -0.717 175.276 176.117 -0.206 0.000 1.008 200 I CA -0.686 60.529 61.300 -0.142 0.000 1.104 200 I CB 1.730 39.555 38.000 -0.291 0.000 1.264 200 I HN 0.526 nan 8.210 nan 0.000 0.438 201 Q N 5.555 125.213 119.800 -0.237 0.000 2.243 201 Q HA 0.471 4.813 4.340 0.004 0.000 0.252 201 Q C -1.018 174.821 176.000 -0.268 0.000 0.909 201 Q CA -0.481 55.221 55.803 -0.168 0.000 0.922 201 Q CB 1.828 30.494 28.738 -0.119 0.000 1.215 201 Q HN 0.569 nan 8.270 nan 0.000 0.427 202 H N 1.094 120.134 119.070 -0.049 0.000 2.821 202 H HA 0.491 5.049 4.556 0.004 0.000 0.373 202 H C -0.969 174.359 175.328 -0.000 0.000 1.165 202 H CA -0.832 55.200 56.048 -0.026 0.000 1.154 202 H CB 2.467 32.222 29.762 -0.011 0.000 1.765 202 H HN 0.403 nan 8.280 nan 0.000 0.549 203 K N 2.753 123.256 120.400 0.172 0.000 2.535 203 K HA 0.412 4.734 4.320 0.004 0.000 0.250 203 K C -1.743 174.962 176.600 0.174 0.000 0.948 203 K CA -0.502 55.874 56.287 0.150 0.000 0.796 203 K CB 1.626 34.195 32.500 0.115 0.000 1.216 203 K HN 0.450 nan 8.250 nan 0.000 0.432 204 L N 2.602 123.933 121.223 0.179 0.000 2.334 204 L HA 0.582 4.925 4.340 0.004 0.000 0.272 204 L C 0.040 177.012 176.870 0.171 0.000 1.020 204 L CA -0.851 54.099 54.840 0.184 0.000 0.812 204 L CB 2.070 44.265 42.059 0.227 0.000 1.264 204 L HN 0.828 nan 8.230 nan 0.000 0.439 205 T N -0.613 114.032 114.554 0.151 0.000 2.887 205 T HA 0.647 4.999 4.350 0.004 0.000 0.288 205 T C -0.667 174.124 174.700 0.152 0.000 1.021 205 T CA -0.919 61.267 62.100 0.143 0.000 1.000 205 T CB 2.365 71.311 68.868 0.130 0.000 1.034 205 T HN 0.625 nan 8.240 nan 0.000 0.467 206 R N 1.302 121.892 120.500 0.150 0.000 2.564 206 R HA 0.411 4.754 4.340 0.004 0.000 0.284 206 R C -1.709 174.670 176.300 0.133 0.000 1.031 206 R CA -0.413 55.788 56.100 0.168 0.000 0.904 206 R CB 1.925 32.318 30.300 0.156 0.000 1.199 206 R HN 0.943 nan 8.270 nan 0.000 0.443 207 E N 3.503 123.813 120.200 0.184 0.000 2.265 207 E HA 0.099 4.451 4.350 0.004 0.000 0.262 207 E C -1.570 175.125 176.600 0.158 0.000 0.889 207 E CA -0.592 55.887 56.400 0.131 0.000 0.789 207 E CB 1.560 31.337 29.700 0.128 0.000 1.221 207 E HN 0.661 nan 8.360 nan 0.000 0.414 208 D N 2.871 123.312 120.400 0.070 0.000 2.443 208 D HA 0.028 4.670 4.640 0.004 0.000 0.239 208 D C -0.013 176.338 176.300 0.086 0.000 1.136 208 D CA 0.456 54.502 54.000 0.078 0.000 0.879 208 D CB 0.622 41.400 40.800 -0.037 0.000 1.195 208 D HN 0.360 nan 8.370 nan 0.000 0.443 209 R N 2.098 122.666 120.500 0.114 0.000 2.661 209 R HA 0.194 4.536 4.340 0.004 0.000 0.429 209 R C -0.616 175.716 176.300 0.053 0.000 1.044 209 R CA -0.477 55.663 56.100 0.066 0.000 1.065 209 R CB 0.798 31.135 30.300 0.062 0.000 1.377 209 R HN 0.278 nan 8.270 nan 0.000 0.600 210 S N 1.290 117.018 115.700 0.046 0.000 2.592 210 S HA 0.162 4.635 4.470 0.004 0.000 0.271 210 S C 0.090 174.696 174.600 0.011 0.000 1.326 210 S CA -0.293 57.926 58.200 0.033 0.000 1.024 210 S CB 0.984 64.195 63.200 0.018 0.000 0.921 210 S HN 0.387 nan 8.310 nan 0.000 0.527 211 D N 0.083 120.488 120.400 0.007 0.000 2.989 211 D HA 0.631 5.274 4.640 0.004 0.000 0.284 211 D C 0.790 177.089 176.300 -0.002 0.000 1.212 211 D CA -0.426 53.574 54.000 -0.000 0.000 1.055 211 D CB -0.152 40.648 40.800 0.000 0.000 1.351 211 D HN 0.370 nan 8.370 nan 0.000 0.611 212 A N -0.572 122.247 122.820 -0.003 0.000 1.929 212 A HA -0.060 4.262 4.320 0.004 0.000 0.216 212 A C 1.762 179.346 177.584 0.000 0.000 1.176 212 A CA 1.438 53.473 52.037 -0.003 0.000 0.628 212 A CB -0.681 18.317 19.000 -0.003 0.000 0.816 212 A HN 0.496 nan 8.150 nan 0.000 0.444 213 K N -0.634 119.767 120.400 0.003 0.000 2.076 213 K HA 0.072 4.394 4.320 0.004 0.000 0.204 213 K C -0.117 176.488 176.600 0.010 0.000 1.051 213 K CA 1.031 57.321 56.287 0.006 0.000 0.949 213 K CB -0.061 32.441 32.500 0.005 0.000 0.726 213 K HN 0.493 nan 8.250 nan 0.000 0.443 214 N N 0.137 118.844 118.700 0.011 0.000 2.329 214 N HA 0.067 4.809 4.740 0.004 0.000 0.282 214 N C -1.776 173.752 175.510 0.029 0.000 1.198 214 N CA -0.695 52.367 53.050 0.019 0.000 0.790 214 N CB 2.128 40.624 38.487 0.015 0.000 1.579 214 N HN -0.014 nan 8.380 nan 0.000 0.475 215 Q N 1.785 121.612 119.800 0.045 0.000 2.295 215 Q HA 0.285 4.627 4.340 0.004 0.000 0.259 215 Q C -1.208 174.877 176.000 0.142 0.000 0.976 215 Q CA 0.276 56.131 55.803 0.087 0.000 0.923 215 Q CB 0.423 29.206 28.738 0.076 0.000 1.185 215 Q HN 0.407 nan 8.270 nan 0.000 0.410 216 K N 3.779 124.292 120.400 0.189 0.000 2.532 216 K HA 0.595 4.917 4.320 0.004 0.000 0.265 216 K C -1.741 175.050 176.600 0.319 0.000 0.948 216 K CA -0.717 55.650 56.287 0.134 0.000 0.842 216 K CB 1.624 34.143 32.500 0.031 0.000 1.392 216 K HN 0.724 nan 8.250 nan 0.000 0.436 217 W N -0.272 120.985 121.300 -0.073 0.000 3.059 217 W HA 0.464 5.127 4.660 0.004 0.000 0.329 217 W C -1.748 174.753 176.519 -0.031 0.000 1.246 217 W CA -0.863 56.455 57.345 -0.045 0.000 1.190 217 W CB 0.529 29.954 29.460 -0.058 0.000 1.423 217 W HN 0.585 nan 8.180 nan 0.000 0.571 218 H N 2.021 121.170 119.070 0.131 0.000 2.466 218 H HA 0.686 5.244 4.556 0.003 0.000 0.338 218 H C -1.413 173.966 175.328 0.086 0.000 1.091 218 H CA -0.772 55.274 56.048 -0.003 0.000 1.207 218 H CB 1.425 31.193 29.762 0.010 0.000 1.466 218 H HN 0.640 nan 8.280 nan 0.000 0.493 219 L N 4.861 125.849 121.223 -0.391 0.000 2.365 219 L HA 0.515 4.857 4.340 0.004 0.000 0.273 219 L C -0.681 176.000 176.870 -0.315 0.000 1.000 219 L CA -0.567 54.162 54.840 -0.184 0.000 0.819 219 L CB 1.910 43.890 42.059 -0.131 0.000 1.284 219 L HN 0.897 nan 8.230 nan 0.000 0.418 220 T N 0.153 114.645 114.554 -0.104 0.000 2.907 220 T HA 0.569 4.922 4.350 0.004 0.000 0.292 220 T C -0.855 173.871 174.700 0.043 0.000 1.043 220 T CA -0.716 61.349 62.100 -0.058 0.000 1.003 220 T CB 2.510 71.388 68.868 0.017 0.000 1.084 220 T HN 0.678 nan 8.240 nan 0.000 0.483 221 E N 0.583 120.821 120.200 0.062 0.000 2.293 221 E HA 0.331 4.683 4.350 0.004 0.000 0.270 221 E C -1.700 175.023 176.600 0.205 0.000 0.879 221 E CA -0.824 55.661 56.400 0.142 0.000 0.756 221 E CB 1.964 31.754 29.700 0.150 0.000 1.208 221 E HN 0.888 nan 8.360 nan 0.000 0.428 222 H N 1.780 120.908 119.070 0.097 0.000 2.609 222 H HA 0.716 5.274 4.556 0.004 0.000 0.344 222 H C -1.788 173.579 175.328 0.065 0.000 1.040 222 H CA -0.718 55.380 56.048 0.083 0.000 1.216 222 H CB 1.614 31.417 29.762 0.068 0.000 1.529 222 H HN 0.526 nan 8.280 nan 0.000 0.519 223 A N 6.041 128.932 122.820 0.118 0.000 2.422 223 A HA 0.614 4.936 4.320 0.004 0.000 0.302 223 A C -1.398 176.090 177.584 -0.160 0.000 1.041 223 A CA -0.606 51.358 52.037 -0.123 0.000 0.708 223 A CB 1.238 20.167 19.000 -0.118 0.000 1.257 223 A HN 0.656 nan 8.150 nan 0.000 0.414 224 I N 1.409 121.819 120.570 -0.266 0.000 2.569 224 I HA 0.556 4.728 4.170 0.004 0.000 0.290 224 I C 0.350 176.306 176.117 -0.268 0.000 1.088 224 I CA -0.687 60.477 61.300 -0.227 0.000 1.047 224 I CB 2.182 40.069 38.000 -0.189 0.000 1.237 224 I HN 0.773 nan 8.210 nan 0.000 0.421 225 A N 4.458 127.055 122.820 -0.371 0.000 2.327 225 A HA 0.864 5.187 4.320 0.004 0.000 0.283 225 A C -0.090 177.380 177.584 -0.190 0.000 1.127 225 A CA -0.191 51.614 52.037 -0.387 0.000 0.810 225 A CB 0.643 19.013 19.000 -1.050 0.000 1.066 225 A HN 0.784 nan 8.150 nan 0.000 0.492 226 S N 0.462 116.144 115.700 -0.030 0.000 2.596 226 S HA 0.798 5.271 4.470 0.004 0.000 0.270 226 S C 0.081 174.695 174.600 0.023 0.000 1.155 226 S CA -0.283 57.920 58.200 0.005 0.000 0.827 226 S CB 0.997 64.230 63.200 0.056 0.000 1.130 226 S HN 1.490 nan 8.310 nan 0.000 0.467 227 G N 0.298 109.061 108.800 -0.061 0.000 2.543 227 G HA2 0.513 4.475 3.960 0.004 0.000 0.290 227 G HA3 0.513 4.475 3.960 0.004 0.000 0.290 227 G C -0.080 174.803 174.900 -0.029 0.000 1.310 227 G CA -0.516 44.452 45.100 -0.221 0.000 1.025 227 G HN 1.004 nan 8.290 nan 0.000 0.502 228 S N -1.037 114.582 115.700 -0.135 0.000 2.558 228 S HA 0.228 4.700 4.470 0.004 0.000 0.293 228 S C 1.580 176.281 174.600 0.169 0.000 1.292 228 S CA 0.258 58.594 58.200 0.226 0.000 1.063 228 S CB 0.544 63.875 63.200 0.220 0.000 0.831 228 S HN 1.111 nan 8.310 nan 0.000 0.499 229 A N 5.575 128.520 122.820 0.209 0.000 2.206 229 A HA 0.241 4.563 4.320 0.004 0.000 0.211 229 A C 0.425 178.062 177.584 0.088 0.000 1.158 229 A CA 0.308 52.412 52.037 0.111 0.000 0.761 229 A CB -0.198 18.852 19.000 0.083 0.000 0.801 229 A HN 0.638 nan 8.150 nan 0.000 0.473 230 L N 0.896 122.186 121.223 0.112 0.000 2.289 230 L HA 0.422 4.764 4.340 0.004 0.000 0.285 230 L C -1.875 175.036 176.870 0.068 0.000 1.049 230 L CA -1.828 53.064 54.840 0.087 0.000 0.804 230 L CB -0.125 41.997 42.059 0.105 0.000 1.195 230 L HN 0.097 nan 8.230 nan 0.000 0.428 231 P HA 0.000 nan 4.420 nan 0.000 0.216 231 P CA 0.000 63.120 63.100 0.033 0.000 0.800 231 P CB 0.000 31.715 31.700 0.025 0.000 0.726