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 1tpx_1_B DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI SCKASGYTFT NYGMNLVKQA PGKGFEWMGW DATA SEQUENCE ITFTGEPTYA DDFKGRFVFS LDTSASTAYL QLKNEDTATY FFTRGTXXXX DATA SEQUENCE DYWGQGTTLT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLXTWXXXXN SGSLSSGXVH TFPAVLQSXX DLYTLSSSVT VTSSXTWPXS DATA SEQUENCE QSITXcNVAH PASSTKVDKK IEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.995 176.000 -0.008 0.000 1.003 1 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 1 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 2 I N 3.909 124.444 120.570 -0.059 0.000 2.483 2 I HA 0.069 4.239 4.170 -0.000 0.000 0.291 2 I C 0.301 176.382 176.117 -0.060 0.000 1.112 2 I CA 0.627 61.848 61.300 -0.132 0.000 1.350 2 I CB 0.322 37.973 38.000 -0.581 0.000 1.419 2 I HN 0.242 nan 8.210 nan 0.000 0.523 3 Q N 6.977 126.801 119.800 0.040 0.000 2.421 3 Q HA 0.752 5.091 4.340 -0.000 0.000 0.280 3 Q C -1.659 174.400 176.000 0.098 0.000 1.085 3 Q CA -1.094 54.756 55.803 0.078 0.000 0.807 3 Q CB 2.622 31.393 28.738 0.056 0.000 1.405 3 Q HN 0.492 nan 8.270 nan 0.000 0.419 4 L N 1.793 123.084 121.223 0.113 0.000 2.377 4 L HA 0.525 4.865 4.340 -0.000 0.000 0.270 4 L C -1.081 175.821 176.870 0.053 0.000 0.991 4 L CA -1.027 53.864 54.840 0.086 0.000 0.851 4 L CB 2.029 44.178 42.059 0.150 0.000 1.218 4 L HN 0.468 nan 8.230 nan 0.000 0.420 5 V N 3.382 123.284 119.914 -0.019 0.000 2.311 5 V HA 0.291 4.411 4.120 -0.000 0.000 0.275 5 V C 0.140 176.187 176.094 -0.078 0.000 1.022 5 V CA -0.469 61.817 62.300 -0.024 0.000 0.830 5 V CB 1.314 33.116 31.823 -0.034 0.000 1.012 5 V HN 0.740 nan 8.190 nan 0.000 0.452 6 Q N 2.154 121.934 119.800 -0.033 0.000 2.260 6 Q HA 0.444 4.784 4.340 -0.000 0.000 0.238 6 Q C 0.587 176.571 176.000 -0.028 0.000 0.948 6 Q CA -0.414 55.358 55.803 -0.052 0.000 0.895 6 Q CB 1.333 30.117 28.738 0.077 0.000 1.218 6 Q HN 0.872 nan 8.270 nan 0.000 0.470 7 S N 0.004 115.689 115.700 -0.025 0.000 2.580 7 S HA 0.314 4.783 4.470 -0.000 0.000 0.266 7 S C 0.548 175.158 174.600 0.015 0.000 1.354 7 S CA -0.556 57.642 58.200 -0.004 0.000 1.008 7 S CB 0.505 63.715 63.200 0.017 0.000 0.898 7 S HN 0.704 nan 8.310 nan 0.000 0.555 8 G N 0.460 109.264 108.800 0.007 0.000 2.653 8 G HA2 0.474 4.434 3.960 -0.000 0.000 0.265 8 G HA3 0.474 4.434 3.960 -0.000 0.000 0.265 8 G C -2.659 172.245 174.900 0.007 0.000 1.237 8 G CA -1.520 43.582 45.100 0.003 0.000 0.946 8 G HN 0.608 nan 8.290 nan 0.000 0.522 9 P HA 0.087 nan 4.420 nan 0.000 0.267 9 P C -0.439 176.857 177.300 -0.008 0.000 1.195 9 P CA 0.546 63.643 63.100 -0.005 0.000 0.773 9 P CB 0.512 32.199 31.700 -0.021 0.000 0.837 10 E N 1.137 121.337 120.200 0.001 0.000 2.292 10 E HA 0.442 4.792 4.350 -0.000 0.000 0.272 10 E C -1.352 175.244 176.600 -0.007 0.000 0.881 10 E CA -0.784 55.616 56.400 -0.000 0.000 0.754 10 E CB 2.401 32.113 29.700 0.020 0.000 1.201 10 E HN 0.191 nan 8.360 nan 0.000 0.425 11 L N 2.836 124.048 121.223 -0.019 0.000 2.349 11 L HA 0.486 4.825 4.340 -0.000 0.000 0.278 11 L C -1.220 175.657 176.870 0.011 0.000 0.996 11 L CA -0.253 54.577 54.840 -0.018 0.000 0.825 11 L CB 0.794 42.824 42.059 -0.049 0.000 1.243 11 L HN 0.230 nan 8.230 nan 0.000 0.412 12 K N 3.918 124.338 120.400 0.033 0.000 2.444 12 K HA 0.545 4.865 4.320 -0.000 0.000 0.252 12 K C -1.117 175.517 176.600 0.056 0.000 0.993 12 K CA -0.866 55.443 56.287 0.035 0.000 0.847 12 K CB 2.345 34.858 32.500 0.022 0.000 1.340 12 K HN 0.521 nan 8.250 nan 0.000 0.446 13 K N 1.490 121.917 120.400 0.046 0.000 2.110 13 K HA 0.378 4.697 4.320 -0.000 0.000 0.263 13 K C -2.461 174.161 176.600 0.037 0.000 0.975 13 K CA -1.927 54.391 56.287 0.052 0.000 0.895 13 K CB 0.736 33.261 32.500 0.042 0.000 1.060 13 K HN 0.137 nan 8.250 nan 0.000 0.448 14 P HA -0.097 nan 4.420 nan 0.000 0.258 14 P C 0.472 177.779 177.300 0.012 0.000 1.187 14 P CA 1.141 64.259 63.100 0.030 0.000 0.767 14 P CB 0.321 32.042 31.700 0.034 0.000 0.770 15 G N 2.342 111.141 108.800 -0.001 0.000 2.278 15 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.210 15 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.210 15 G C 0.232 175.119 174.900 -0.022 0.000 1.000 15 G CA -0.405 44.687 45.100 -0.013 0.000 0.635 15 G HN 0.503 nan 8.290 nan 0.000 0.495 16 E N 0.500 120.691 120.200 -0.016 0.000 2.405 16 E HA 0.562 4.912 4.350 -0.000 0.000 0.253 16 E C -0.009 176.566 176.600 -0.040 0.000 1.257 16 E CA 0.301 56.688 56.400 -0.022 0.000 0.960 16 E CB 0.561 30.255 29.700 -0.009 0.000 1.077 16 E HN 0.174 nan 8.360 nan 0.000 0.512 17 T N 0.121 114.649 114.554 -0.043 0.000 2.942 17 T HA 0.541 4.891 4.350 -0.000 0.000 0.289 17 T C -0.869 173.801 174.700 -0.049 0.000 1.044 17 T CA -0.811 61.251 62.100 -0.062 0.000 1.023 17 T CB 1.479 70.309 68.868 -0.064 0.000 1.123 17 T HN 0.336 nan 8.240 nan 0.000 0.512 18 V N -0.350 119.527 119.914 -0.061 0.000 2.888 18 V HA 0.737 4.857 4.120 -0.000 0.000 0.309 18 V C -1.004 175.078 176.094 -0.020 0.000 1.114 18 V CA -1.072 61.207 62.300 -0.036 0.000 0.940 18 V CB 1.955 33.754 31.823 -0.041 0.000 1.021 18 V HN 0.807 nan 8.190 nan 0.000 0.426 19 K N 3.741 124.156 120.400 0.024 0.000 2.572 19 K HA 0.679 4.999 4.320 -0.000 0.000 0.244 19 K C -1.371 175.319 176.600 0.150 0.000 0.965 19 K CA -0.598 55.739 56.287 0.084 0.000 0.943 19 K CB 1.363 33.892 32.500 0.049 0.000 1.154 19 K HN 0.824 nan 8.250 nan 0.000 0.447 20 I N 2.889 123.572 120.570 0.190 0.000 2.385 20 I HA 0.173 4.343 4.170 -0.000 0.000 0.294 20 I C 0.317 176.603 176.117 0.282 0.000 0.988 20 I CA -0.284 61.144 61.300 0.213 0.000 1.265 20 I CB 1.774 39.894 38.000 0.199 0.000 1.388 20 I HN 0.576 nan 8.210 nan 0.000 0.480 21 S N 4.967 120.716 115.700 0.082 0.000 2.607 21 S HA 0.653 5.123 4.470 -0.000 0.000 0.303 21 S C -0.853 173.425 174.600 -0.536 0.000 1.086 21 S CA -0.741 57.285 58.200 -0.290 0.000 0.995 21 S CB 1.996 65.023 63.200 -0.287 0.000 1.084 21 S HN 0.756 nan 8.310 nan 0.000 0.507 22 C N 2.543 121.294 119.300 -0.916 0.000 2.442 22 C HA 0.581 5.041 4.460 -0.000 0.000 0.335 22 C C -0.810 173.836 174.990 -0.574 0.000 1.134 22 C CA -0.563 57.937 59.018 -0.863 0.000 1.344 22 C CB -0.371 26.401 27.740 -1.614 0.000 1.956 22 C HN 1.010 nan 8.230 nan 0.000 0.438 23 K N 4.335 124.512 120.400 -0.372 0.000 2.262 23 K HA 0.645 4.965 4.320 -0.000 0.000 0.282 23 K C 0.144 176.608 176.600 -0.228 0.000 1.066 23 K CA 0.088 56.190 56.287 -0.308 0.000 0.901 23 K CB 1.431 33.795 32.500 -0.226 0.000 1.089 23 K HN 0.781 nan 8.250 nan 0.000 0.476 24 A N 2.120 124.781 122.820 -0.265 0.000 2.281 24 A HA 0.788 5.107 4.320 -0.000 0.000 0.329 24 A C -0.495 176.948 177.584 -0.237 0.000 1.122 24 A CA -0.482 51.465 52.037 -0.151 0.000 0.850 24 A CB 1.072 20.075 19.000 0.005 0.000 1.207 24 A HN 0.749 nan 8.150 nan 0.000 0.495 25 S N -1.526 114.062 115.700 -0.186 0.000 2.633 25 S HA 0.594 5.064 4.470 -0.000 0.000 0.271 25 S C 0.162 174.699 174.600 -0.105 0.000 1.112 25 S CA 0.214 58.287 58.200 -0.211 0.000 0.828 25 S CB 0.592 63.712 63.200 -0.134 0.000 1.086 25 S HN 2.692 nan 8.310 nan 0.000 0.461 26 G N 0.040 108.785 108.800 -0.093 0.000 2.176 26 G HA2 0.045 4.005 3.960 -0.000 0.000 0.232 26 G HA3 0.045 4.005 3.960 -0.000 0.000 0.232 26 G C -0.271 174.698 174.900 0.115 0.000 0.986 26 G CA 0.770 45.879 45.100 0.016 0.000 0.643 26 G HN 2.288 nan 8.290 nan 0.000 0.522 27 Y N -2.735 117.537 120.300 -0.046 0.000 2.779 27 Y HA 0.651 5.201 4.550 -0.001 0.000 0.340 27 Y C -0.125 175.832 175.900 0.095 0.000 1.252 27 Y CA -0.847 57.249 58.100 -0.006 0.000 1.072 27 Y CB 0.184 38.569 38.460 -0.126 0.000 1.343 27 Y HN 0.162 nan 8.280 nan 0.000 0.450 28 T N 3.733 118.466 114.554 0.298 0.000 2.840 28 T HA 0.066 4.416 4.350 -0.000 0.000 0.276 28 T C 0.655 175.553 174.700 0.330 0.000 0.912 28 T CA 0.053 62.285 62.100 0.221 0.000 1.116 28 T CB -0.438 68.558 68.868 0.215 0.000 0.895 28 T HN 0.602 nan 8.240 nan 0.000 0.570 29 F N 4.119 123.996 119.950 -0.122 0.000 2.045 29 F HA -0.246 4.281 4.527 0.000 0.000 0.297 29 F C 2.576 178.512 175.800 0.227 0.000 1.114 29 F CA 2.344 60.318 58.000 -0.043 0.000 1.207 29 F CB -0.772 38.150 39.000 -0.131 0.000 0.964 29 F HN 0.564 nan 8.300 nan 0.000 0.486 30 T N -2.720 111.931 114.554 0.162 0.000 3.308 30 T HA -0.010 4.339 4.350 -0.000 0.000 0.255 30 T C 1.084 175.809 174.700 0.041 0.000 1.162 30 T CA 0.972 63.120 62.100 0.080 0.000 1.031 30 T CB -1.108 67.883 68.868 0.205 0.000 0.973 30 T HN 0.489 nan 8.240 nan 0.000 0.544 31 N N -0.737 117.999 118.700 0.059 0.000 2.220 31 N HA 0.202 4.941 4.740 -0.000 0.000 0.195 31 N C -1.055 174.252 175.510 -0.338 0.000 1.123 31 N CA -0.214 52.741 53.050 -0.159 0.000 0.874 31 N CB 0.503 38.853 38.487 -0.227 0.000 0.995 31 N HN 0.405 nan 8.380 nan 0.000 0.498 32 Y N 0.059 120.368 120.300 0.015 0.000 2.376 32 Y HA 0.480 5.031 4.550 0.001 0.000 0.340 32 Y C 0.693 176.586 175.900 -0.012 0.000 0.965 32 Y CA -1.186 56.910 58.100 -0.007 0.000 1.078 32 Y CB 1.642 40.091 38.460 -0.018 0.000 1.193 32 Y HN -0.179 nan 8.280 nan 0.000 0.452 33 G N 2.992 111.894 108.800 0.171 0.000 2.503 33 G HA2 0.489 4.449 3.960 -0.000 0.000 0.257 33 G HA3 0.489 4.449 3.960 -0.000 0.000 0.257 33 G C -0.663 174.353 174.900 0.194 0.000 1.214 33 G CA -0.706 44.536 45.100 0.236 0.000 0.839 33 G HN 0.511 nan 8.290 nan 0.000 0.559 34 M N 1.793 121.534 119.600 0.235 0.000 2.311 34 M HA 0.289 4.769 4.480 -0.000 0.000 0.325 34 M C -0.647 175.747 176.300 0.155 0.000 1.061 34 M CA -0.794 54.594 55.300 0.147 0.000 0.957 34 M CB 2.005 34.674 32.600 0.116 0.000 1.646 34 M HN 0.396 nan 8.290 nan 0.000 0.434 35 N N 2.739 121.466 118.700 0.045 0.000 2.430 35 N HA 0.685 5.424 4.740 -0.000 0.000 0.298 35 N C -1.428 173.919 175.510 -0.273 0.000 1.130 35 N CA -0.430 52.619 53.050 -0.002 0.000 0.894 35 N CB 2.190 40.734 38.487 0.095 0.000 1.209 35 N HN 0.540 nan 8.380 nan 0.000 0.503 36 L N 1.341 122.269 121.223 -0.492 0.000 2.349 36 L HA 0.515 4.855 4.340 -0.000 0.000 0.278 36 L C -0.719 175.872 176.870 -0.464 0.000 0.996 36 L CA -0.713 53.750 54.840 -0.629 0.000 0.825 36 L CB 1.926 43.383 42.059 -1.003 0.000 1.243 36 L HN 0.084 nan 8.230 nan 0.000 0.412 37 V N 3.101 122.871 119.914 -0.241 0.000 2.680 37 V HA 0.496 4.615 4.120 -0.000 0.000 0.309 37 V C -0.330 175.867 176.094 0.172 0.000 1.052 37 V CA -0.850 61.426 62.300 -0.039 0.000 0.908 37 V CB 2.216 34.005 31.823 -0.057 0.000 1.001 37 V HN 0.631 nan 8.190 nan 0.000 0.431 38 K N 3.195 123.683 120.400 0.147 0.000 2.207 38 K HA 0.657 4.976 4.320 -0.000 0.000 0.255 38 K C -0.990 175.733 176.600 0.205 0.000 0.941 38 K CA -0.633 55.687 56.287 0.055 0.000 0.825 38 K CB 1.881 34.403 32.500 0.037 0.000 1.119 38 K HN 0.767 nan 8.250 nan 0.000 0.430 39 Q N 3.012 122.880 119.800 0.113 0.000 2.337 39 Q HA 0.397 4.737 4.340 -0.000 0.000 0.260 39 Q C -1.485 174.522 176.000 0.012 0.000 0.982 39 Q CA -0.592 55.292 55.803 0.134 0.000 0.734 39 Q CB 1.732 30.637 28.738 0.277 0.000 1.272 39 Q HN 0.782 nan 8.270 nan 0.000 0.461 40 A N 4.671 127.500 122.820 0.015 0.000 2.425 40 A HA 0.465 4.785 4.320 -0.000 0.000 0.242 40 A C -2.276 175.317 177.584 0.016 0.000 1.077 40 A CA -1.107 50.942 52.037 0.020 0.000 0.781 40 A CB -0.177 18.852 19.000 0.049 0.000 1.020 40 A HN 0.614 nan 8.150 nan 0.000 0.494 41 P HA 0.134 nan 4.420 nan 0.000 0.256 41 P C 1.038 178.351 177.300 0.022 0.000 1.173 41 P CA 2.186 65.307 63.100 0.035 0.000 0.768 41 P CB 0.223 31.963 31.700 0.066 0.000 0.758 42 G N 2.430 111.231 108.800 0.002 0.000 2.189 42 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.267 42 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.267 42 G C 0.280 175.159 174.900 -0.035 0.000 0.975 42 G CA 0.151 45.244 45.100 -0.012 0.000 0.644 42 G HN 0.508 nan 8.290 nan 0.000 0.537 43 K N 0.323 120.700 120.400 -0.039 0.000 2.109 43 K HA 0.570 4.890 4.320 -0.000 0.000 0.243 43 K C 1.266 177.791 176.600 -0.126 0.000 1.006 43 K CA -0.313 55.945 56.287 -0.047 0.000 0.917 43 K CB 0.933 33.431 32.500 -0.004 0.000 1.081 43 K HN 0.199 nan 8.250 nan 0.000 0.468 44 G N 0.338 109.072 108.800 -0.110 0.000 2.516 44 G HA2 0.234 4.194 3.960 -0.000 0.000 0.276 44 G HA3 0.234 4.194 3.960 -0.000 0.000 0.276 44 G C -0.680 174.118 174.900 -0.170 0.000 1.390 44 G CA -0.649 44.332 45.100 -0.198 0.000 1.050 44 G HN 0.361 nan 8.290 nan 0.000 0.519 45 F N -0.450 119.546 119.950 0.076 0.000 2.399 45 F HA 0.383 4.910 4.527 0.000 0.000 0.342 45 F C 0.756 176.638 175.800 0.136 0.000 1.106 45 F CA -0.062 58.008 58.000 0.117 0.000 1.196 45 F CB 1.406 40.493 39.000 0.145 0.000 1.163 45 F HN 0.330 nan 8.300 nan 0.000 0.547 46 E N 3.104 123.532 120.200 0.380 0.000 2.246 46 E HA 0.132 4.481 4.350 -0.000 0.000 0.266 46 E C -1.815 174.934 176.600 0.248 0.000 0.880 46 E CA -0.883 55.695 56.400 0.296 0.000 0.762 46 E CB 1.025 30.892 29.700 0.277 0.000 1.180 46 E HN 0.621 nan 8.360 nan 0.000 0.416 47 W N 6.909 128.239 121.300 0.051 0.000 2.388 47 W HA 0.198 4.858 4.660 -0.000 0.000 0.308 47 W C 0.257 176.689 176.519 -0.145 0.000 1.263 47 W CA -0.122 57.195 57.345 -0.047 0.000 1.286 47 W CB 0.633 30.085 29.460 -0.013 0.000 1.294 47 W HN 0.725 nan 8.180 nan 0.000 0.493 48 M N 4.992 124.087 119.600 -0.842 0.000 2.476 48 M HA 0.264 4.744 4.480 -0.000 0.000 0.262 48 M C 1.204 176.931 176.300 -0.955 0.000 1.111 48 M CA 1.223 55.802 55.300 -1.202 0.000 1.127 48 M CB -0.160 31.762 32.600 -1.130 0.000 1.376 48 M HN 0.615 nan 8.290 nan 0.000 0.465 49 G N -0.154 107.601 108.800 -1.742 0.000 2.320 49 G HA2 0.117 4.077 3.960 -0.000 0.000 0.274 49 G HA3 0.117 4.077 3.960 -0.000 0.000 0.274 49 G C -2.441 172.050 174.900 -0.681 0.000 1.324 49 G CA -0.539 43.681 45.100 -1.467 0.000 0.957 49 G HN 0.380 nan 8.290 nan 0.000 0.481 50 W N -0.634 120.482 121.300 -0.307 0.000 2.988 50 W HA 0.816 5.476 4.660 -0.001 0.000 0.355 50 W C -1.088 175.398 176.519 -0.054 0.000 1.233 50 W CA -1.018 56.244 57.345 -0.138 0.000 1.176 50 W CB 0.065 29.609 29.460 0.142 0.000 1.477 50 W HN 0.802 nan 8.180 nan 0.000 0.582 51 I N 0.369 120.879 120.570 -0.100 0.000 4.565 51 I HA 0.514 4.683 4.170 -0.000 0.000 0.195 51 I C 1.269 177.265 176.117 -0.202 0.000 0.882 51 I CA -0.145 60.978 61.300 -0.294 0.000 1.698 51 I CB 1.394 39.356 38.000 -0.064 0.000 1.208 51 I HN 0.520 nan 8.210 nan 0.000 0.380 52 T N -3.395 111.188 114.554 0.047 0.000 3.092 52 T HA 0.202 4.552 4.350 -0.000 0.000 0.273 52 T C 0.891 175.648 174.700 0.096 0.000 0.898 52 T CA -0.215 61.855 62.100 -0.049 0.000 0.868 52 T CB -0.045 68.594 68.868 -0.382 0.000 1.228 52 T HN 0.478 nan 8.240 nan 0.000 0.555 53 F N 2.347 122.291 119.950 -0.009 0.000 2.274 53 F HA 0.189 4.715 4.527 -0.001 0.000 0.288 53 F C 1.975 177.787 175.800 0.020 0.000 1.069 53 F CA 0.696 58.706 58.000 0.016 0.000 1.343 53 F CB 0.485 39.497 39.000 0.020 0.000 1.089 53 F HN 0.068 nan 8.300 nan 0.000 0.517 54 T N -0.591 113.853 114.554 -0.184 0.000 3.051 54 T HA 0.202 4.551 4.350 -0.000 0.000 0.255 54 T C 1.489 176.097 174.700 -0.154 0.000 1.085 54 T CA 0.801 62.730 62.100 -0.285 0.000 1.109 54 T CB 0.002 68.768 68.868 -0.170 0.000 0.921 54 T HN 0.562 nan 8.240 nan 0.000 0.488 55 G N 1.958 110.706 108.800 -0.087 0.000 2.205 55 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.261 55 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.261 55 G C 0.031 174.875 174.900 -0.093 0.000 0.980 55 G CA 0.275 45.345 45.100 -0.051 0.000 0.632 55 G HN 0.588 nan 8.290 nan 0.000 0.533 56 E N 2.315 122.425 120.200 -0.150 0.000 2.366 56 E HA 0.342 4.691 4.350 -0.000 0.000 0.266 56 E C -1.938 174.452 176.600 -0.349 0.000 1.015 56 E CA -1.298 54.984 56.400 -0.196 0.000 0.906 56 E CB 1.007 30.599 29.700 -0.180 0.000 0.979 56 E HN 0.320 nan 8.360 nan 0.000 0.443 57 P HA 0.263 nan 4.420 nan 0.000 0.287 57 P C -1.210 175.693 177.300 -0.662 0.000 1.279 57 P CA -0.634 62.173 63.100 -0.488 0.000 0.867 57 P CB 1.760 33.238 31.700 -0.370 0.000 1.127 58 T N 1.680 115.747 114.554 -0.812 0.000 2.937 58 T HA 0.447 4.796 4.350 -0.000 0.000 0.297 58 T C -0.991 173.412 174.700 -0.495 0.000 0.991 58 T CA -0.142 61.649 62.100 -0.515 0.000 0.990 58 T CB 0.313 69.036 68.868 -0.242 0.000 0.991 58 T HN 0.162 nan 8.240 nan 0.000 0.440 59 Y N 1.221 121.489 120.300 -0.052 0.000 2.387 59 Y HA 0.677 5.227 4.550 0.000 0.000 0.336 59 Y C 0.690 176.617 175.900 0.045 0.000 1.067 59 Y CA -1.264 56.788 58.100 -0.080 0.000 1.114 59 Y CB 0.997 39.356 38.460 -0.168 0.000 1.208 59 Y HN 0.779 nan 8.280 nan 0.000 0.458 60 A N 1.624 124.554 122.820 0.184 0.000 2.386 60 A HA 0.100 4.420 4.320 -0.000 0.000 0.248 60 A C 0.925 178.688 177.584 0.299 0.000 1.082 60 A CA -0.383 51.839 52.037 0.309 0.000 0.789 60 A CB 0.147 19.358 19.000 0.352 0.000 1.025 60 A HN 0.908 nan 8.150 nan 0.000 0.490 61 D N 0.633 121.172 120.400 0.231 0.000 2.157 61 D HA -0.167 4.473 4.640 -0.000 0.000 0.191 61 D C 0.920 177.246 176.300 0.043 0.000 1.004 61 D CA 2.017 56.096 54.000 0.131 0.000 0.854 61 D CB -0.076 40.787 40.800 0.106 0.000 0.936 61 D HN 0.629 nan 8.370 nan 0.000 0.446 62 D N -1.122 119.273 120.400 -0.010 0.000 2.378 62 D HA -0.078 4.562 4.640 -0.000 0.000 0.222 62 D C 0.786 176.660 176.300 -0.709 0.000 0.980 62 D CA 0.415 54.212 54.000 -0.337 0.000 0.907 62 D CB 0.008 40.524 40.800 -0.473 0.000 0.899 62 D HN 0.317 nan 8.370 nan 0.000 0.527 63 F N -0.085 119.765 119.950 -0.167 0.000 2.729 63 F HA 0.158 4.685 4.527 -0.000 0.000 0.315 63 F C 1.219 176.885 175.800 -0.223 0.000 1.102 63 F CA -0.415 57.363 58.000 -0.370 0.000 1.204 63 F CB 0.316 38.941 39.000 -0.625 0.000 1.052 63 F HN -0.176 nan 8.300 nan 0.000 0.551 64 K N -0.063 120.324 120.400 -0.021 0.000 2.911 64 K HA 0.509 4.828 4.320 -0.000 0.000 0.239 64 K C 1.056 177.564 176.600 -0.153 0.000 1.090 64 K CA 0.398 56.600 56.287 -0.141 0.000 1.225 64 K CB -0.086 32.421 32.500 0.012 0.000 1.087 64 K HN 0.258 nan 8.250 nan 0.000 0.464 65 G N 1.296 110.039 108.800 -0.095 0.000 2.754 65 G HA2 0.011 3.971 3.960 -0.000 0.000 0.205 65 G HA3 0.011 3.971 3.960 -0.000 0.000 0.205 65 G C 1.065 175.932 174.900 -0.054 0.000 1.213 65 G CA -0.466 44.597 45.100 -0.060 0.000 0.616 65 G HN 0.237 nan 8.290 nan 0.000 0.900 66 R N -0.374 120.163 120.500 0.062 0.000 2.596 66 R HA 0.391 4.731 4.340 -0.000 0.000 0.369 66 R C -0.918 175.232 176.300 -0.250 0.000 1.042 66 R CA -0.254 55.791 56.100 -0.092 0.000 1.120 66 R CB 0.466 30.675 30.300 -0.152 0.000 1.353 66 R HN 0.225 nan 8.270 nan 0.000 0.564 67 F N 0.397 120.205 119.950 -0.237 0.000 2.508 67 F HA 0.463 4.990 4.527 -0.000 0.000 0.325 67 F C 0.107 175.659 175.800 -0.414 0.000 1.090 67 F CA -1.365 56.510 58.000 -0.208 0.000 0.945 67 F CB 1.934 40.908 39.000 -0.043 0.000 1.156 67 F HN -0.373 nan 8.300 nan 0.000 0.463 68 V N 3.929 123.845 119.914 0.003 0.000 2.525 68 V HA 0.427 4.547 4.120 -0.000 0.000 0.299 68 V C -1.062 175.245 176.094 0.355 0.000 1.034 68 V CA -0.808 61.528 62.300 0.060 0.000 0.863 68 V CB 1.569 33.411 31.823 0.031 0.000 0.999 68 V HN 0.389 nan 8.190 nan 0.000 0.423 69 F N 3.140 123.293 119.950 0.339 0.000 2.427 69 F HA 0.794 5.320 4.527 -0.001 0.000 0.346 69 F C 0.653 176.545 175.800 0.153 0.000 1.120 69 F CA -1.033 57.080 58.000 0.188 0.000 1.033 69 F CB 1.745 40.750 39.000 0.009 0.000 1.126 69 F HN 0.566 nan 8.300 nan 0.000 0.462 70 S N 3.353 119.291 115.700 0.397 0.000 2.697 70 S HA 0.956 5.426 4.470 -0.000 0.000 0.289 70 S C -1.182 173.637 174.600 0.366 0.000 1.149 70 S CA -0.896 57.479 58.200 0.291 0.000 0.850 70 S CB 2.272 65.589 63.200 0.195 0.000 1.151 70 S HN 0.467 nan 8.310 nan 0.000 0.491 71 L N 0.215 121.619 121.223 0.301 0.000 2.341 71 L HA 0.677 5.017 4.340 -0.000 0.000 0.254 71 L C -1.429 175.611 176.870 0.283 0.000 1.040 71 L CA -0.751 54.287 54.840 0.329 0.000 0.837 71 L CB 2.112 44.345 42.059 0.291 0.000 1.425 71 L HN 0.747 nan 8.230 nan 0.000 0.414 72 D N -0.689 119.860 120.400 0.248 0.000 2.552 72 D HA 0.193 4.833 4.640 -0.000 0.000 0.285 72 D C 0.722 177.059 176.300 0.062 0.000 1.206 72 D CA -0.189 53.905 54.000 0.158 0.000 0.826 72 D CB 0.965 41.897 40.800 0.219 0.000 1.179 72 D HN 0.470 nan 8.370 nan 0.000 0.508 73 T N -0.458 114.173 114.554 0.128 0.000 2.620 73 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 73 T C 2.023 176.736 174.700 0.022 0.000 1.044 73 T CA 2.260 64.458 62.100 0.163 0.000 1.161 73 T CB -0.233 68.757 68.868 0.203 0.000 0.862 73 T HN 0.486 nan 8.240 nan 0.000 0.438 74 S N 1.979 117.688 115.700 0.015 0.000 2.402 74 S HA -0.082 4.388 4.470 -0.000 0.000 0.233 74 S C 2.082 176.629 174.600 -0.087 0.000 1.030 74 S CA 1.092 59.281 58.200 -0.019 0.000 1.003 74 S CB -0.497 62.699 63.200 -0.006 0.000 0.813 74 S HN 0.604 nan 8.310 nan 0.000 0.477 75 A N 0.224 122.966 122.820 -0.130 0.000 2.308 75 A HA 0.613 4.932 4.320 -0.000 0.000 0.217 75 A C 1.079 178.426 177.584 -0.394 0.000 1.216 75 A CA 0.315 52.235 52.037 -0.195 0.000 0.864 75 A CB -0.406 18.518 19.000 -0.126 0.000 0.902 75 A HN 0.658 nan 8.150 nan 0.000 0.499 76 S N 0.087 115.411 115.700 -0.627 0.000 3.614 76 S HA -0.132 4.337 4.470 -0.000 0.000 0.360 76 S C 0.179 173.982 174.600 -1.329 0.000 1.023 76 S CA 1.109 58.415 58.200 -1.490 0.000 1.114 76 S CB -1.966 60.646 63.200 -0.979 0.000 0.907 76 S HN 0.734 nan 8.310 nan 0.000 0.470 77 T N 1.386 115.464 114.554 -0.794 0.000 2.807 77 T HA 0.734 5.083 4.350 -0.000 0.000 0.279 77 T C 0.096 174.589 174.700 -0.345 0.000 0.993 77 T CA 0.078 61.845 62.100 -0.554 0.000 0.970 77 T CB 1.886 70.464 68.868 -0.482 0.000 0.950 77 T HN 0.542 nan 8.240 nan 0.000 0.441 78 A N 2.721 125.320 122.820 -0.367 0.000 2.337 78 A HA 0.873 5.193 4.320 -0.000 0.000 0.331 78 A C -1.627 175.744 177.584 -0.355 0.000 1.137 78 A CA -0.672 51.312 52.037 -0.089 0.000 0.807 78 A CB 0.826 19.918 19.000 0.153 0.000 1.250 78 A HN 0.814 nan 8.150 nan 0.000 0.468 79 Y N -0.098 120.347 120.300 0.242 0.000 2.477 79 Y HA 0.556 5.106 4.550 -0.001 0.000 0.347 79 Y C -0.541 175.597 175.900 0.397 0.000 0.981 79 Y CA -0.752 57.516 58.100 0.281 0.000 1.033 79 Y CB 2.327 40.881 38.460 0.156 0.000 1.245 79 Y HN 0.598 nan 8.280 nan 0.000 0.455 80 L N 3.931 125.487 121.223 0.555 0.000 2.342 80 L HA 0.549 4.889 4.340 -0.000 0.000 0.276 80 L C -0.912 176.108 176.870 0.250 0.000 0.997 80 L CA -0.472 54.590 54.840 0.369 0.000 0.838 80 L CB 1.467 43.558 42.059 0.053 0.000 1.224 80 L HN 0.762 nan 8.230 nan 0.000 0.416 81 Q N 4.189 124.120 119.800 0.219 0.000 2.248 81 Q HA 0.845 5.185 4.340 -0.000 0.000 0.263 81 Q C -1.878 174.065 176.000 -0.095 0.000 1.007 81 Q CA -0.798 55.036 55.803 0.053 0.000 0.877 81 Q CB 1.798 30.558 28.738 0.036 0.000 1.315 81 Q HN 0.823 nan 8.270 nan 0.000 0.454 82 L N 1.830 123.011 121.223 -0.071 0.000 2.549 82 L HA 0.552 4.891 4.340 -0.000 0.000 0.259 82 L C -1.227 175.643 176.870 -0.000 0.000 0.934 82 L CA -0.691 54.124 54.840 -0.043 0.000 0.865 82 L CB 2.558 44.603 42.059 -0.023 0.000 1.352 82 L HN 0.640 nan 8.230 nan 0.000 0.410 83 K N 0.966 121.383 120.400 0.029 0.000 2.400 83 K HA 0.443 4.763 4.320 -0.000 0.000 0.246 83 K C 0.102 176.750 176.600 0.081 0.000 0.995 83 K CA -1.017 55.300 56.287 0.050 0.000 0.840 83 K CB 1.713 34.243 32.500 0.050 0.000 1.293 83 K HN 0.417 nan 8.250 nan 0.000 0.445 84 N N 1.304 120.051 118.700 0.079 0.000 2.272 84 N HA -0.178 4.562 4.740 -0.000 0.000 0.185 84 N C 1.223 176.802 175.510 0.115 0.000 1.014 84 N CA 1.300 54.408 53.050 0.097 0.000 0.870 84 N CB 0.130 38.666 38.487 0.082 0.000 0.975 84 N HN 0.546 nan 8.380 nan 0.000 0.433 85 E N 1.178 121.444 120.200 0.110 0.000 2.268 85 E HA -0.099 4.250 4.350 -0.000 0.000 0.195 85 E C 0.553 177.266 176.600 0.189 0.000 0.995 85 E CA 0.747 57.222 56.400 0.126 0.000 0.836 85 E CB -0.071 29.690 29.700 0.101 0.000 0.763 85 E HN 0.213 nan 8.360 nan 0.000 0.491 86 D N -0.360 120.172 120.400 0.221 0.000 2.363 86 D HA -0.041 4.599 4.640 -0.000 0.000 0.226 86 D C -0.125 176.385 176.300 0.350 0.000 1.020 86 D CA 0.473 54.679 54.000 0.345 0.000 0.892 86 D CB -0.151 40.807 40.800 0.264 0.000 0.900 86 D HN 0.032 nan 8.370 nan 0.000 0.531 87 T N 1.376 116.066 114.554 0.227 0.000 2.769 87 T HA 0.480 4.829 4.350 -0.000 0.000 0.293 87 T C 0.263 175.046 174.700 0.138 0.000 0.931 87 T CA 0.038 62.251 62.100 0.189 0.000 1.139 87 T CB 0.771 69.731 68.868 0.153 0.000 0.881 87 T HN 0.194 nan 8.240 nan 0.000 0.532 88 A N 3.387 126.270 122.820 0.106 0.000 2.402 88 A HA 0.576 4.896 4.320 -0.000 0.000 0.295 88 A C -0.613 176.900 177.584 -0.118 0.000 1.001 88 A CA -1.025 50.981 52.037 -0.052 0.000 0.592 88 A CB 0.494 19.384 19.000 -0.183 0.000 1.404 88 A HN 0.515 nan 8.150 nan 0.000 0.493 89 T N 1.346 115.791 114.554 -0.182 0.000 2.749 89 T HA 0.620 4.970 4.350 -0.000 0.000 0.287 89 T C -1.231 173.248 174.700 -0.368 0.000 0.970 89 T CA 0.344 62.327 62.100 -0.196 0.000 0.980 89 T CB 0.045 68.823 68.868 -0.150 0.000 0.924 89 T HN 0.357 nan 8.240 nan 0.000 0.456 90 Y N 2.266 122.446 120.300 -0.199 0.000 2.361 90 Y HA 0.651 5.201 4.550 -0.001 0.000 0.332 90 Y C -0.216 175.491 175.900 -0.321 0.000 1.101 90 Y CA -1.203 56.819 58.100 -0.129 0.000 1.137 90 Y CB 0.951 39.376 38.460 -0.058 0.000 1.207 90 Y HN 0.520 nan 8.280 nan 0.000 0.463 91 F N 1.555 121.585 119.950 0.134 0.000 2.577 91 F HA 0.615 5.141 4.527 -0.000 0.000 0.318 91 F C -1.052 174.659 175.800 -0.148 0.000 1.065 91 F CA -1.386 56.684 58.000 0.116 0.000 0.929 91 F CB 1.271 40.400 39.000 0.215 0.000 1.237 91 F HN 0.189 nan 8.300 nan 0.000 0.468 92 F N 0.229 120.256 119.950 0.128 0.000 2.508 92 F HA 0.682 5.209 4.527 -0.001 0.000 0.325 92 F C 0.264 175.996 175.800 -0.112 0.000 1.090 92 F CA -0.684 57.295 58.000 -0.035 0.000 0.945 92 F CB 2.300 41.298 39.000 -0.003 0.000 1.156 92 F HN 0.481 nan 8.300 nan 0.000 0.463 93 T N -0.272 114.241 114.554 -0.068 0.000 2.906 93 T HA 0.502 4.851 4.350 -0.000 0.000 0.295 93 T C -0.878 173.773 174.700 -0.081 0.000 1.075 93 T CA -1.138 60.815 62.100 -0.245 0.000 1.005 93 T CB 1.958 70.372 68.868 -0.757 0.000 1.136 93 T HN 0.679 nan 8.240 nan 0.000 0.498 94 R N 1.031 121.486 120.500 -0.075 0.000 2.204 94 R HA 0.500 4.839 4.340 -0.000 0.000 0.341 94 R C 1.344 177.602 176.300 -0.069 0.000 1.035 94 R CA 0.825 56.871 56.100 -0.089 0.000 0.887 94 R CB -0.393 29.709 30.300 -0.329 0.000 1.114 94 R HN 1.192 nan 8.270 nan 0.000 0.473 95 G N 2.803 111.599 108.800 -0.007 0.000 2.665 95 G HA2 -0.377 3.582 3.960 -0.000 0.000 0.326 95 G HA3 -0.377 3.582 3.960 -0.000 0.000 0.326 95 G C -0.037 174.813 174.900 -0.083 0.000 1.231 95 G CA 0.764 45.859 45.100 -0.009 0.000 0.992 95 G HN 0.608 nan 8.290 nan 0.000 0.549 102 Y N -0.142 120.169 120.300 0.018 0.000 2.446 102 Y HA 0.606 5.156 4.550 -0.001 0.000 0.338 102 Y C -0.492 175.499 175.900 0.151 0.000 1.055 102 Y CA -0.755 57.412 58.100 0.111 0.000 1.101 102 Y CB 1.317 39.754 38.460 -0.038 0.000 1.221 102 Y HN -0.100 nan 8.280 nan 0.000 0.460 103 W N 0.249 121.600 121.300 0.086 0.000 2.820 103 W HA 0.716 5.376 4.660 -0.000 0.000 0.350 103 W C 0.238 176.867 176.519 0.184 0.000 1.116 103 W CA -1.423 55.981 57.345 0.098 0.000 1.146 103 W CB 1.142 30.594 29.460 -0.014 0.000 1.433 103 W HN 0.663 nan 8.180 nan 0.000 0.561 104 G N 0.593 109.684 108.800 0.485 0.000 2.522 104 G HA2 0.308 4.268 3.960 -0.000 0.000 0.304 104 G HA3 0.308 4.268 3.960 -0.000 0.000 0.304 104 G C 0.567 175.734 174.900 0.444 0.000 1.210 104 G CA -0.407 44.920 45.100 0.379 0.000 0.960 104 G HN 0.463 nan 8.290 nan 0.000 0.497 105 Q N -0.302 119.674 119.800 0.293 0.000 2.291 105 Q HA 0.188 4.528 4.340 -0.000 0.000 0.205 105 Q C 0.933 177.086 176.000 0.255 0.000 0.970 105 Q CA 1.186 57.147 55.803 0.264 0.000 0.876 105 Q CB -0.582 28.244 28.738 0.147 0.000 0.935 105 Q HN 1.892 nan 8.270 nan 0.000 0.455 106 G N 0.797 109.680 108.800 0.138 0.000 2.692 106 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.686 106 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.686 106 G C -0.555 174.242 174.900 -0.173 0.000 1.243 106 G CA -0.176 44.730 45.100 -0.323 0.000 0.782 106 G HN 0.722 nan 8.290 nan 0.000 0.625 107 T N -1.099 113.358 114.554 -0.161 0.000 2.848 107 T HA 0.742 5.092 4.350 -0.000 0.000 0.285 107 T C 0.098 174.798 174.700 -0.001 0.000 0.995 107 T CA 0.268 62.354 62.100 -0.024 0.000 0.970 107 T CB 1.947 70.854 68.868 0.066 0.000 0.976 107 T HN 1.095 nan 8.240 nan 0.000 0.441 108 T N 4.649 119.205 114.554 0.004 0.000 2.771 108 T HA 0.546 4.896 4.350 -0.000 0.000 0.291 108 T C -0.491 174.251 174.700 0.072 0.000 0.954 108 T CA -0.540 61.576 62.100 0.026 0.000 1.045 108 T CB 0.714 69.578 68.868 -0.007 0.000 0.917 108 T HN 0.671 nan 8.240 nan 0.000 0.484 109 L N 3.651 124.956 121.223 0.136 0.000 2.362 109 L HA 0.634 4.974 4.340 -0.000 0.000 0.275 109 L C -0.495 176.448 176.870 0.122 0.000 0.998 109 L CA -0.033 54.894 54.840 0.145 0.000 0.820 109 L CB 1.986 44.193 42.059 0.246 0.000 1.270 109 L HN 0.572 nan 8.230 nan 0.000 0.415 110 T N 4.413 119.009 114.554 0.070 0.000 2.812 110 T HA 0.613 4.962 4.350 -0.000 0.000 0.282 110 T C -0.952 173.802 174.700 0.090 0.000 0.990 110 T CA -0.385 61.754 62.100 0.066 0.000 0.960 110 T CB 1.516 70.362 68.868 -0.037 0.000 0.948 110 T HN 0.330 nan 8.240 nan 0.000 0.438 111 V N 3.872 123.864 119.914 0.129 0.000 2.350 111 V HA 0.787 4.907 4.120 -0.000 0.000 0.285 111 V C -0.216 175.973 176.094 0.157 0.000 1.014 111 V CA -0.548 61.827 62.300 0.125 0.000 0.831 111 V CB 0.994 32.882 31.823 0.107 0.000 1.000 111 V HN 1.042 nan 8.190 nan 0.000 0.433 112 S N 2.332 118.140 115.700 0.181 0.000 2.543 112 S HA 0.303 4.773 4.470 -0.000 0.000 0.274 112 S C 0.715 175.412 174.600 0.160 0.000 1.149 112 S CA 0.070 58.385 58.200 0.191 0.000 0.866 112 S CB 1.835 65.224 63.200 0.314 0.000 1.111 112 S HN 0.867 nan 8.310 nan 0.000 0.457 113 S N 1.754 117.511 115.700 0.095 0.000 2.474 113 S HA 0.239 4.708 4.470 -0.000 0.000 0.235 113 S C 1.154 175.793 174.600 0.064 0.000 0.997 113 S CA 0.327 58.566 58.200 0.065 0.000 0.949 113 S CB -0.892 62.327 63.200 0.032 0.000 0.766 113 S HN 1.530 nan 8.310 nan 0.000 0.517 114 A N 1.789 124.642 122.820 0.055 0.000 2.520 114 A HA 0.355 4.675 4.320 -0.000 0.000 0.235 114 A C 0.298 177.972 177.584 0.150 0.000 1.065 114 A CA -0.180 51.845 52.037 -0.019 0.000 0.764 114 A CB 0.060 18.833 19.000 -0.379 0.000 1.002 114 A HN 0.523 nan 8.150 nan 0.000 0.502 115 K N 0.727 121.189 120.400 0.104 0.000 2.110 115 K HA 0.354 4.674 4.320 -0.000 0.000 0.263 115 K C 0.395 177.165 176.600 0.283 0.000 0.975 115 K CA -0.166 56.221 56.287 0.166 0.000 0.895 115 K CB 0.949 33.504 32.500 0.092 0.000 1.060 115 K HN 0.779 nan 8.250 nan 0.000 0.448 116 T N 1.671 116.389 114.554 0.273 0.000 2.908 116 T HA 0.023 4.372 4.350 -0.000 0.000 0.301 116 T C -0.612 174.260 174.700 0.288 0.000 1.019 116 T CA 0.264 62.548 62.100 0.307 0.000 1.152 116 T CB -0.004 68.948 68.868 0.139 0.000 0.966 116 T HN 0.549 nan 8.240 nan 0.000 0.540 117 T N 5.073 119.861 114.554 0.391 0.000 2.864 117 T HA 0.642 4.992 4.350 -0.000 0.000 0.299 117 T C 0.233 175.135 174.700 0.336 0.000 1.011 117 T CA -0.465 61.810 62.100 0.291 0.000 0.975 117 T CB 1.090 70.097 68.868 0.232 0.000 0.962 117 T HN 0.994 nan 8.240 nan 0.000 0.448 118 A N 5.203 128.186 122.820 0.271 0.000 2.507 118 A HA 0.538 4.857 4.320 -0.000 0.000 0.235 118 A C -2.339 175.317 177.584 0.119 0.000 1.070 118 A CA -0.845 51.345 52.037 0.255 0.000 0.768 118 A CB -0.338 18.759 19.000 0.161 0.000 1.011 118 A HN 0.472 nan 8.150 nan 0.000 0.502 119 P HA 0.352 nan 4.420 nan 0.000 0.279 119 P C -0.739 176.512 177.300 -0.081 0.000 1.252 119 P CA -0.313 62.769 63.100 -0.030 0.000 0.811 119 P CB 1.178 32.730 31.700 -0.248 0.000 1.035 120 S N 0.480 116.100 115.700 -0.133 0.000 2.456 120 S HA 0.403 4.872 4.470 -0.000 0.000 0.316 120 S C -0.455 173.813 174.600 -0.553 0.000 1.089 120 S CA -0.567 57.435 58.200 -0.329 0.000 1.101 120 S CB 0.562 63.562 63.200 -0.334 0.000 0.995 120 S HN 0.103 nan 8.310 nan 0.000 0.468 121 V N 5.008 124.619 119.914 -0.506 0.000 2.311 121 V HA 0.374 4.493 4.120 -0.000 0.000 0.275 121 V C -1.301 174.578 176.094 -0.359 0.000 1.022 121 V CA -0.671 61.392 62.300 -0.395 0.000 0.830 121 V CB -0.175 31.517 31.823 -0.218 0.000 1.012 121 V HN 0.760 nan 8.190 nan 0.000 0.452 122 Y N 6.676 126.986 120.300 0.017 0.000 2.341 122 Y HA 0.560 5.110 4.550 -0.000 0.000 0.337 122 Y C -1.920 174.005 175.900 0.042 0.000 1.014 122 Y CA -3.276 54.842 58.100 0.031 0.000 1.111 122 Y CB 1.263 39.745 38.460 0.036 0.000 1.194 122 Y HN 0.406 nan 8.280 nan 0.000 0.462 123 P HA 0.309 nan 4.420 nan 0.000 0.276 123 P C -1.048 176.354 177.300 0.169 0.000 1.252 123 P CA -0.298 62.903 63.100 0.169 0.000 0.802 123 P CB 1.710 33.506 31.700 0.161 0.000 1.035 124 L N 0.597 121.912 121.223 0.154 0.000 2.446 124 L HA 0.576 4.916 4.340 -0.000 0.000 0.268 124 L C 0.006 176.906 176.870 0.051 0.000 0.975 124 L CA -0.786 54.117 54.840 0.105 0.000 0.848 124 L CB 1.748 43.869 42.059 0.104 0.000 1.225 124 L HN 0.381 nan 8.230 nan 0.000 0.410 125 A N 4.151 127.011 122.820 0.066 0.000 2.312 125 A HA 0.921 5.241 4.320 -0.000 0.000 0.328 125 A C -2.244 175.368 177.584 0.047 0.000 1.158 125 A CA -1.306 50.768 52.037 0.062 0.000 0.821 125 A CB 0.435 19.562 19.000 0.212 0.000 1.170 125 A HN 0.495 nan 8.150 nan 0.000 0.490 126 P HA 0.208 nan 4.420 nan 0.000 0.275 126 P C 0.187 177.528 177.300 0.069 0.000 1.262 126 P CA 0.207 63.333 63.100 0.043 0.000 0.834 126 P CB 0.389 32.138 31.700 0.082 0.000 1.098 127 V N -2.825 117.122 119.914 0.055 0.000 6.055 127 V HA -0.027 4.092 4.120 -0.000 0.000 1.004 127 V C 0.011 176.125 176.094 0.033 0.000 2.773 127 V CA 0.374 62.703 62.300 0.048 0.000 5.161 127 V CB -0.709 31.138 31.823 0.039 0.000 0.289 127 V HN 0.704 nan 8.190 nan 0.000 0.691 128 C N -0.052 119.266 119.300 0.030 0.000 3.294 128 C HA 0.648 5.107 4.460 -0.000 0.000 0.082 128 C C 1.627 176.631 174.990 0.023 0.000 2.449 128 C CA 0.479 59.510 59.018 0.021 0.000 1.295 128 C CB 0.439 28.187 27.740 0.012 0.000 2.261 128 C HN 0.711 nan 8.230 nan 0.000 0.486 129 G N 1.996 110.807 108.800 0.018 0.000 2.428 129 G HA2 0.218 4.178 3.960 -0.000 0.000 0.290 129 G HA3 0.218 4.178 3.960 -0.000 0.000 0.290 129 G C 0.067 174.984 174.900 0.028 0.000 0.996 129 G CA 0.416 45.527 45.100 0.018 0.000 1.406 129 G HN 0.617 nan 8.290 nan 0.000 0.445 130 D N 1.793 122.214 120.400 0.034 0.000 2.087 130 D HA -0.030 4.610 4.640 -0.000 0.000 0.203 130 D C 1.446 177.771 176.300 0.043 0.000 0.976 130 D CA 1.376 55.403 54.000 0.046 0.000 0.865 130 D CB 0.048 40.873 40.800 0.041 0.000 1.005 130 D HN 0.335 nan 8.370 nan 0.000 0.449 131 T N -0.458 114.116 114.554 0.032 0.000 3.839 131 T HA 0.197 4.547 4.350 -0.000 0.000 0.230 131 T C 0.329 175.040 174.700 0.019 0.000 1.095 131 T CA -0.283 61.834 62.100 0.027 0.000 1.470 131 T CB 0.649 69.534 68.868 0.028 0.000 0.881 131 T HN -0.092 nan 8.240 nan 0.000 0.637 132 T N 0.389 114.953 114.554 0.017 0.000 3.100 132 T HA 0.224 4.573 4.350 -0.000 0.000 0.253 132 T C 1.731 176.437 174.700 0.010 0.000 1.118 132 T CA 0.609 62.716 62.100 0.012 0.000 1.058 132 T CB 0.243 69.118 68.868 0.011 0.000 0.953 132 T HN 0.586 nan 8.240 nan 0.000 0.515 133 G N -0.225 108.581 108.800 0.011 0.000 4.250 133 G HA2 0.321 4.281 3.960 -0.000 0.000 0.242 133 G HA3 0.321 4.281 3.960 -0.000 0.000 0.242 133 G C 0.447 175.353 174.900 0.010 0.000 1.075 133 G CA 0.537 45.642 45.100 0.009 0.000 0.846 133 G HN 0.192 nan 8.290 nan 0.000 0.445 134 S N -0.949 114.760 115.700 0.015 0.000 3.011 134 S HA -0.227 4.243 4.470 -0.000 0.000 0.278 134 S C 0.794 175.406 174.600 0.019 0.000 1.300 134 S CA 1.356 59.567 58.200 0.019 0.000 1.248 134 S CB -1.461 61.748 63.200 0.015 0.000 1.517 134 S HN 0.665 nan 8.310 nan 0.000 0.685 135 S N 0.201 115.909 115.700 0.012 0.000 2.617 135 S HA 0.725 5.195 4.470 -0.000 0.000 0.283 135 S C -0.278 174.323 174.600 0.001 0.000 1.189 135 S CA -0.266 57.935 58.200 0.002 0.000 1.036 135 S CB 1.959 65.154 63.200 -0.008 0.000 1.014 135 S HN 0.439 nan 8.310 nan 0.000 0.522 136 V N 2.006 121.908 119.914 -0.021 0.000 2.638 136 V HA 0.530 4.650 4.120 -0.000 0.000 0.306 136 V C -0.409 175.607 176.094 -0.130 0.000 1.052 136 V CA -0.604 61.668 62.300 -0.048 0.000 0.885 136 V CB 2.156 33.975 31.823 -0.007 0.000 0.999 136 V HN 0.905 nan 8.190 nan 0.000 0.424 137 T N 6.254 120.720 114.554 -0.147 0.000 2.812 137 T HA 0.729 5.079 4.350 -0.000 0.000 0.282 137 T C -0.541 174.010 174.700 -0.248 0.000 0.990 137 T CA -0.306 61.685 62.100 -0.181 0.000 0.960 137 T CB 0.983 69.796 68.868 -0.091 0.000 0.948 137 T HN 0.369 nan 8.240 nan 0.000 0.438 138 L N 1.659 122.673 121.223 -0.349 0.000 2.301 138 L HA 0.968 5.308 4.340 -0.000 0.000 0.264 138 L C 0.631 177.382 176.870 -0.198 0.000 1.016 138 L CA -1.053 53.577 54.840 -0.349 0.000 0.821 138 L CB 2.123 43.835 42.059 -0.577 0.000 1.346 138 L HN 0.785 nan 8.230 nan 0.000 0.429 139 G N -1.018 107.798 108.800 0.026 0.000 2.921 139 G HA2 0.583 4.543 3.960 -0.000 0.000 0.291 139 G HA3 0.583 4.543 3.960 -0.000 0.000 0.291 139 G C -2.134 173.057 174.900 0.485 0.000 1.370 139 G CA -0.433 44.825 45.100 0.264 0.000 0.847 139 G HN 0.653 nan 8.290 nan 0.000 0.532 140 c N -0.125 118.716 118.600 0.402 0.000 2.832 140 c HA 0.642 5.212 4.570 -0.000 0.000 0.383 140 c C -1.444 172.732 174.090 0.143 0.000 1.046 140 c CA -0.716 55.733 56.329 0.200 0.000 1.242 140 c CB 0.243 42.708 42.510 -0.076 0.000 1.693 140 c HN 0.856 nan 8.230 nan 0.000 0.497 141 L N 6.884 128.186 121.223 0.132 0.000 2.296 141 L HA 0.810 5.150 4.340 -0.000 0.000 0.286 141 L C -0.728 176.175 176.870 0.055 0.000 1.023 141 L CA 0.050 54.975 54.840 0.142 0.000 0.812 141 L CB 1.651 43.854 42.059 0.240 0.000 1.223 141 L HN 0.532 nan 8.230 nan 0.000 0.421 142 V N 6.084 126.030 119.914 0.052 0.000 2.326 142 V HA 0.505 4.625 4.120 -0.000 0.000 0.281 142 V C -0.199 175.973 176.094 0.130 0.000 1.015 142 V CA -0.651 61.650 62.300 0.000 0.000 0.823 142 V CB 0.896 32.691 31.823 -0.047 0.000 1.009 142 V HN 0.852 nan 8.190 nan 0.000 0.436 143 K N 2.407 122.868 120.400 0.102 0.000 2.400 143 K HA 0.830 5.150 4.320 -0.000 0.000 0.246 143 K C 0.370 177.069 176.600 0.165 0.000 0.995 143 K CA -0.355 56.038 56.287 0.177 0.000 0.840 143 K CB 2.189 34.798 32.500 0.180 0.000 1.293 143 K HN 0.968 nan 8.250 nan 0.000 0.445 144 G N 1.581 110.451 108.800 0.116 0.000 2.367 144 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.295 144 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.295 144 G C -0.814 174.162 174.900 0.127 0.000 1.019 144 G CA 0.907 46.048 45.100 0.068 0.000 1.224 144 G HN 0.787 nan 8.290 nan 0.000 0.510 145 Y N -1.664 118.661 120.300 0.041 0.000 2.605 145 Y HA 0.883 5.432 4.550 -0.001 0.000 0.343 145 Y C -0.736 175.297 175.900 0.223 0.000 1.036 145 Y CA -3.108 54.998 58.100 0.009 0.000 1.065 145 Y CB 1.614 39.902 38.460 -0.286 0.000 1.288 145 Y HN 0.606 nan 8.280 nan 0.000 0.481 146 F N 3.722 123.835 119.950 0.272 0.000 2.639 146 F HA 0.709 5.236 4.527 -0.000 0.000 0.320 146 F C -3.195 172.912 175.800 0.512 0.000 1.128 146 F CA -1.874 56.322 58.000 0.326 0.000 1.037 146 F CB 2.483 41.567 39.000 0.140 0.000 1.288 146 F HN 0.479 nan 8.300 nan 0.000 0.463 147 P HA 0.314 nan 4.420 nan 0.000 0.341 147 P C -1.130 176.236 177.300 0.111 0.000 1.255 147 P CA -0.325 62.468 63.100 -0.512 0.000 0.790 147 P CB 1.566 32.522 31.700 -1.239 0.000 1.437 148 E N 0.524 120.673 120.200 -0.086 0.000 2.383 148 E HA 0.261 4.611 4.350 -0.000 0.000 0.264 148 E C -1.770 174.815 176.600 -0.024 0.000 1.050 148 E CA -0.986 55.344 56.400 -0.116 0.000 0.896 148 E CB 0.017 29.514 29.700 -0.339 0.000 0.982 148 E HN 0.390 nan 8.360 nan 0.000 0.424 149 P HA 0.427 nan 4.420 nan 0.000 0.309 149 P C -1.025 176.306 177.300 0.051 0.000 1.302 149 P CA -0.624 62.487 63.100 0.018 0.000 0.835 149 P CB 1.860 33.551 31.700 -0.014 0.000 1.324 150 V N -1.561 118.326 119.914 -0.045 0.000 3.130 150 V HA 0.644 4.764 4.120 -0.000 0.000 0.310 150 V C -1.211 174.823 176.094 -0.100 0.000 1.158 150 V CA -0.416 61.804 62.300 -0.134 0.000 1.029 150 V CB 2.224 33.771 31.823 -0.460 0.000 1.057 150 V HN 0.639 nan 8.190 nan 0.000 0.436 151 T N 5.172 119.664 114.554 -0.103 0.000 2.848 151 T HA 0.652 5.002 4.350 -0.000 0.000 0.285 151 T C -0.806 173.828 174.700 -0.110 0.000 0.995 151 T CA -0.141 61.910 62.100 -0.081 0.000 0.970 151 T CB 1.267 70.101 68.868 -0.056 0.000 0.976 151 T HN 0.776 nan 8.240 nan 0.000 0.441 161 S N -0.686 115.033 115.700 0.032 0.000 3.382 161 S HA -0.167 4.303 4.470 -0.000 0.000 0.293 161 S C 1.215 175.829 174.600 0.023 0.000 1.262 161 S CA 1.932 60.140 58.200 0.013 0.000 0.969 161 S CB -1.327 61.882 63.200 0.014 0.000 1.136 161 S HN 1.196 nan 8.310 nan 0.000 0.635 162 G N -0.242 108.586 108.800 0.047 0.000 2.179 162 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 162 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 162 G C 0.602 175.533 174.900 0.053 0.000 0.990 162 G CA 0.628 45.757 45.100 0.049 0.000 0.646 162 G HN 1.652 nan 8.290 nan 0.000 0.517 163 S N -0.992 114.744 115.700 0.060 0.000 2.650 163 S HA 0.553 5.023 4.470 -0.000 0.000 0.219 163 S C 0.455 175.090 174.600 0.057 0.000 0.960 163 S CA 0.875 59.106 58.200 0.051 0.000 0.925 163 S CB 0.533 63.762 63.200 0.049 0.000 0.775 163 S HN 1.319 nan 8.310 nan 0.000 0.525 164 L N 1.672 122.943 121.223 0.080 0.000 2.573 164 L HA 0.539 4.879 4.340 -0.000 0.000 0.260 164 L C 0.111 177.023 176.870 0.069 0.000 0.997 164 L CA 0.103 54.984 54.840 0.067 0.000 0.890 164 L CB 1.508 43.625 42.059 0.097 0.000 1.179 164 L HN 0.174 nan 8.230 nan 0.000 0.439 165 S N 0.053 115.764 115.700 0.019 0.000 2.846 165 S HA 0.398 4.868 4.470 -0.000 0.000 0.249 165 S C 0.102 174.668 174.600 -0.057 0.000 1.028 165 S CA -0.317 57.885 58.200 0.003 0.000 1.043 165 S CB 0.125 63.332 63.200 0.011 0.000 0.990 165 S HN 0.447 nan 8.310 nan 0.000 0.564 166 S N 1.636 117.289 115.700 -0.079 0.000 2.525 166 S HA 0.810 5.280 4.470 -0.000 0.000 0.290 166 S C 0.698 175.200 174.600 -0.164 0.000 1.152 166 S CA -0.099 58.038 58.200 -0.106 0.000 1.072 166 S CB 0.957 64.113 63.200 -0.074 0.000 1.027 166 S HN 1.255 nan 8.310 nan 0.000 0.500 170 H N 1.238 120.250 119.070 -0.098 0.000 2.906 170 H HA 0.613 5.169 4.556 -0.000 0.000 0.324 170 H C -0.612 174.559 175.328 -0.262 0.000 0.973 170 H CA -0.340 55.540 56.048 -0.281 0.000 1.321 170 H CB 1.943 31.464 29.762 -0.401 0.000 1.535 170 H HN 0.553 nan 8.280 nan 0.000 0.518 171 T N 4.853 119.324 114.554 -0.139 0.000 2.821 171 T HA 0.259 4.609 4.350 -0.000 0.000 0.307 171 T C -0.313 174.339 174.700 -0.080 0.000 1.034 171 T CA -0.638 61.477 62.100 0.025 0.000 0.953 171 T CB -0.129 68.788 68.868 0.082 0.000 0.968 171 T HN 0.208 nan 8.240 nan 0.000 0.462 172 F N 3.185 123.203 119.950 0.113 0.000 2.380 172 F HA 0.434 4.960 4.527 -0.000 0.000 0.325 172 F C -1.719 174.126 175.800 0.075 0.000 1.136 172 F CA -2.631 55.420 58.000 0.085 0.000 1.171 172 F CB -0.408 38.636 39.000 0.074 0.000 1.230 172 F HN 0.296 nan 8.300 nan 0.000 0.554 173 P HA 0.204 nan 4.420 nan 0.000 0.268 173 P C -0.864 176.538 177.300 0.169 0.000 1.204 173 P CA -0.256 62.937 63.100 0.155 0.000 0.768 173 P CB 0.468 32.242 31.700 0.122 0.000 0.842 174 A N 2.999 125.903 122.820 0.140 0.000 2.425 174 A HA 0.346 4.666 4.320 -0.000 0.000 0.242 174 A C -0.181 177.515 177.584 0.186 0.000 1.077 174 A CA 0.015 52.156 52.037 0.173 0.000 0.781 174 A CB 0.064 19.154 19.000 0.150 0.000 1.020 174 A HN 0.390 nan 8.150 nan 0.000 0.494 175 V N 3.057 123.099 119.914 0.212 0.000 2.487 175 V HA 0.260 4.380 4.120 -0.000 0.000 0.298 175 V C 0.102 176.304 176.094 0.180 0.000 1.028 175 V CA -0.510 61.900 62.300 0.184 0.000 0.860 175 V CB 1.594 33.476 31.823 0.098 0.000 0.991 175 V HN 0.814 nan 8.190 nan 0.000 0.427 176 L N 4.467 125.778 121.223 0.146 0.000 2.515 176 L HA 0.161 4.501 4.340 -0.000 0.000 0.281 176 L C 1.146 177.938 176.870 -0.129 0.000 1.131 176 L CA 0.475 55.220 54.840 -0.159 0.000 0.905 176 L CB 0.793 42.766 42.059 -0.144 0.000 1.246 176 L HN 0.891 nan 8.230 nan 0.000 0.463 177 Q N 2.666 122.371 119.800 -0.157 0.000 1.669 177 Q HA -0.029 4.311 4.340 -0.000 0.000 0.410 177 Q C 0.870 176.799 176.000 -0.118 0.000 0.936 177 Q CA 0.713 56.456 55.803 -0.100 0.000 0.895 177 Q CB 0.201 28.892 28.738 -0.077 0.000 0.941 177 Q HN 0.720 nan 8.270 nan 0.000 0.409 182 L N 0.083 121.101 121.223 -0.342 0.000 2.434 182 L HA 0.529 4.869 4.340 -0.000 0.000 0.260 182 L C -0.979 175.601 176.870 -0.484 0.000 0.983 182 L CA -1.030 53.619 54.840 -0.319 0.000 0.820 182 L CB 1.804 43.767 42.059 -0.161 0.000 1.361 182 L HN -0.182 nan 8.230 nan 0.000 0.410 183 Y N -0.111 119.909 120.300 -0.467 0.000 2.419 183 Y HA 0.618 5.168 4.550 -0.000 0.000 0.328 183 Y C 0.293 175.876 175.900 -0.528 0.000 1.162 183 Y CA -0.450 57.285 58.100 -0.609 0.000 1.174 183 Y CB 2.182 40.060 38.460 -0.971 0.000 1.228 183 Y HN 0.374 nan 8.280 nan 0.000 0.473 184 T N 4.224 118.799 114.554 0.036 0.000 2.916 184 T HA 0.651 5.001 4.350 -0.000 0.000 0.298 184 T C -1.527 173.317 174.700 0.239 0.000 1.031 184 T CA -0.702 61.501 62.100 0.171 0.000 0.993 184 T CB 1.308 70.237 68.868 0.101 0.000 1.045 184 T HN 0.596 nan 8.240 nan 0.000 0.454 185 L N 2.099 123.485 121.223 0.273 0.000 2.465 185 L HA 0.902 5.242 4.340 -0.000 0.000 0.257 185 L C -1.026 175.952 176.870 0.180 0.000 0.988 185 L CA -0.441 54.535 54.840 0.227 0.000 0.827 185 L CB 2.104 44.311 42.059 0.247 0.000 1.397 185 L HN 0.822 nan 8.230 nan 0.000 0.410 186 S N 1.545 117.369 115.700 0.207 0.000 2.618 186 S HA 0.863 5.333 4.470 -0.000 0.000 0.277 186 S C -0.985 173.843 174.600 0.380 0.000 1.138 186 S CA -0.584 57.748 58.200 0.220 0.000 0.844 186 S CB 1.823 65.100 63.200 0.129 0.000 1.127 186 S HN 0.835 nan 8.310 nan 0.000 0.474 187 S N 0.207 116.143 115.700 0.394 0.000 2.556 187 S HA 0.834 5.303 4.470 -0.000 0.000 0.271 187 S C -1.324 173.606 174.600 0.550 0.000 1.135 187 S CA -0.215 58.289 58.200 0.508 0.000 0.858 187 S CB 1.419 64.899 63.200 0.467 0.000 1.114 187 S HN 1.745 nan 8.310 nan 0.000 0.468 188 S N 1.503 117.459 115.700 0.426 0.000 2.549 188 S HA 0.845 5.314 4.470 -0.000 0.000 0.280 188 S C -1.343 173.150 174.600 -0.178 0.000 1.109 188 S CA -0.731 57.560 58.200 0.152 0.000 0.905 188 S CB 1.484 64.807 63.200 0.204 0.000 1.081 188 S HN 1.180 nan 8.310 nan 0.000 0.477 189 V N 1.671 121.267 119.914 -0.529 0.000 2.686 189 V HA 0.731 4.851 4.120 -0.000 0.000 0.306 189 V C -1.007 174.825 176.094 -0.436 0.000 1.065 189 V CA -0.055 61.856 62.300 -0.648 0.000 0.894 189 V CB 2.178 33.256 31.823 -1.242 0.000 1.004 189 V HN 1.139 nan 8.190 nan 0.000 0.424 190 T N 6.251 120.635 114.554 -0.284 0.000 2.794 190 T HA 0.723 5.073 4.350 -0.000 0.000 0.280 190 T C -0.412 174.186 174.700 -0.170 0.000 0.987 190 T CA -0.176 61.808 62.100 -0.193 0.000 0.993 190 T CB 1.362 70.170 68.868 -0.100 0.000 0.939 190 T HN 1.137 nan 8.240 nan 0.000 0.449 191 V N 0.598 120.428 119.914 -0.141 0.000 3.167 191 V HA 0.754 4.874 4.120 -0.000 0.000 0.310 191 V C -0.027 176.051 176.094 -0.027 0.000 1.207 191 V CA -1.077 61.175 62.300 -0.081 0.000 1.059 191 V CB 1.544 33.324 31.823 -0.072 0.000 1.079 191 V HN 0.724 nan 8.190 nan 0.000 0.446 192 T N 1.298 115.855 114.554 0.005 0.000 2.919 192 T HA 0.156 4.506 4.350 -0.000 0.000 0.302 192 T C 1.330 176.066 174.700 0.060 0.000 1.031 192 T CA 0.888 63.003 62.100 0.024 0.000 1.127 192 T CB 1.204 70.086 68.868 0.023 0.000 0.952 192 T HN 1.114 nan 8.240 nan 0.000 0.540 193 S N 2.323 118.058 115.700 0.059 0.000 2.423 193 S HA -0.132 4.338 4.470 -0.000 0.000 0.238 193 S C 1.356 176.015 174.600 0.097 0.000 1.028 193 S CA 1.412 59.664 58.200 0.087 0.000 1.000 193 S CB -0.457 62.779 63.200 0.060 0.000 0.797 193 S HN 0.878 nan 8.310 nan 0.000 0.487 197 W N 2.676 123.973 121.300 -0.005 0.000 3.022 197 W HA 0.641 5.300 4.660 -0.000 0.000 0.335 197 W C -3.193 173.329 176.519 0.004 0.000 1.133 197 W CA -1.879 55.467 57.345 0.001 0.000 1.219 197 W CB 1.494 30.951 29.460 -0.005 0.000 1.409 197 W HN -0.178 nan 8.180 nan 0.000 0.507 201 Q N 1.203 121.014 119.800 0.018 0.000 2.240 201 Q HA 0.691 5.031 4.340 -0.000 0.000 0.260 201 Q C -0.873 175.205 176.000 0.130 0.000 1.018 201 Q CA -0.354 55.491 55.803 0.070 0.000 0.898 201 Q CB 1.884 30.681 28.738 0.098 0.000 1.301 201 Q HN 0.254 nan 8.270 nan 0.000 0.469 202 S N 1.515 117.296 115.700 0.135 0.000 2.452 202 S HA 0.451 4.921 4.470 -0.000 0.000 0.284 202 S C -0.656 174.087 174.600 0.238 0.000 1.171 202 S CA -0.568 57.741 58.200 0.181 0.000 1.064 202 S CB 0.048 63.319 63.200 0.119 0.000 0.967 202 S HN 0.459 nan 8.310 nan 0.000 0.484 203 I N 5.265 126.035 120.570 0.335 0.000 2.390 203 I HA 0.293 4.463 4.170 -0.000 0.000 0.283 203 I C 0.262 176.582 176.117 0.338 0.000 1.016 203 I CA -0.342 61.146 61.300 0.313 0.000 1.151 203 I CB 1.704 39.834 38.000 0.217 0.000 1.293 203 I HN 0.522 nan 8.210 nan 0.000 0.458 207 N N 3.163 121.638 118.700 -0.376 0.000 2.342 207 N HA 0.811 5.551 4.740 -0.000 0.000 0.293 207 N C -1.054 174.318 175.510 -0.231 0.000 1.026 207 N CA -0.582 52.332 53.050 -0.226 0.000 0.857 207 N CB 2.060 40.455 38.487 -0.154 0.000 1.256 207 N HN 0.534 nan 8.380 nan 0.000 0.484 208 V N 0.261 120.070 119.914 -0.176 0.000 3.007 208 V HA 0.928 5.047 4.120 -0.000 0.000 0.311 208 V C -0.883 175.140 176.094 -0.119 0.000 1.120 208 V CA -0.925 61.275 62.300 -0.167 0.000 0.980 208 V CB 1.870 33.577 31.823 -0.193 0.000 1.033 208 V HN 0.780 nan 8.190 nan 0.000 0.429 209 A N 1.061 123.817 122.820 -0.107 0.000 2.459 209 A HA 0.696 5.015 4.320 -0.000 0.000 0.296 209 A C -1.144 176.424 177.584 -0.027 0.000 1.039 209 A CA -0.449 51.551 52.037 -0.061 0.000 0.698 209 A CB 1.226 20.194 19.000 -0.054 0.000 1.261 209 A HN 1.044 nan 8.150 nan 0.000 0.405 210 H N 5.560 124.552 119.070 -0.130 0.000 2.632 210 H HA 0.261 4.817 4.556 -0.000 0.000 0.258 210 H C -1.815 173.470 175.328 -0.072 0.000 1.278 210 H CA -2.225 53.744 56.048 -0.131 0.000 1.352 210 H CB 1.271 30.955 29.762 -0.131 0.000 1.418 210 H HN 0.479 nan 8.280 nan 0.000 0.513 211 P HA -0.290 nan 4.420 nan 0.000 0.216 211 P C 1.462 178.601 177.300 -0.268 0.000 1.167 211 P CA 2.020 65.025 63.100 -0.158 0.000 0.914 211 P CB 0.099 31.742 31.700 -0.094 0.000 0.793 212 A N 0.194 122.759 122.820 -0.425 0.000 2.042 212 A HA -0.177 4.143 4.320 -0.000 0.000 0.222 212 A C 1.941 179.313 177.584 -0.353 0.000 1.167 212 A CA 2.429 54.230 52.037 -0.393 0.000 0.649 212 A CB -1.313 17.441 19.000 -0.410 0.000 0.809 212 A HN 0.477 nan 8.150 nan 0.000 0.457 213 S N -1.894 113.517 115.700 -0.481 0.000 2.661 213 S HA 0.374 4.844 4.470 -0.000 0.000 0.245 213 S C 0.283 174.828 174.600 -0.091 0.000 1.117 213 S CA 0.481 58.577 58.200 -0.174 0.000 1.091 213 S CB -0.431 62.770 63.200 0.002 0.000 0.887 213 S HN 0.648 nan 8.310 nan 0.000 0.491 214 S N 1.274 116.911 115.700 -0.106 0.000 3.311 214 S HA -0.148 4.322 4.470 -0.000 0.000 0.373 214 S C 0.285 174.866 174.600 -0.031 0.000 0.945 214 S CA 1.148 59.312 58.200 -0.059 0.000 1.238 214 S CB -1.859 61.318 63.200 -0.038 0.000 0.893 214 S HN 0.804 nan 8.310 nan 0.000 0.478 215 T N 1.410 115.951 114.554 -0.022 0.000 2.888 215 T HA 0.660 5.009 4.350 -0.000 0.000 0.284 215 T C -0.116 174.578 174.700 -0.009 0.000 1.017 215 T CA -0.760 61.343 62.100 0.005 0.000 1.022 215 T CB 1.814 70.715 68.868 0.055 0.000 1.013 215 T HN 0.427 nan 8.240 nan 0.000 0.465 216 K N 1.900 122.287 120.400 -0.022 0.000 2.616 216 K HA 0.601 4.921 4.320 -0.000 0.000 0.255 216 K C -1.343 175.231 176.600 -0.044 0.000 0.995 216 K CA -0.724 55.540 56.287 -0.039 0.000 0.860 216 K CB 1.128 33.606 32.500 -0.036 0.000 1.264 216 K HN 0.489 nan 8.250 nan 0.000 0.451 217 V N -0.771 119.105 119.914 -0.064 0.000 3.102 217 V HA 0.754 4.874 4.120 -0.000 0.000 0.312 217 V C -1.465 174.580 176.094 -0.081 0.000 1.135 217 V CA -0.549 61.712 62.300 -0.065 0.000 1.022 217 V CB 2.228 34.008 31.823 -0.072 0.000 1.056 217 V HN 0.802 nan 8.190 nan 0.000 0.436 218 D N 0.903 121.264 120.400 -0.065 0.000 2.523 218 D HA 0.775 5.415 4.640 -0.000 0.000 0.236 218 D C -1.051 175.220 176.300 -0.047 0.000 1.094 218 D CA -0.407 53.553 54.000 -0.066 0.000 0.942 218 D CB 1.769 42.547 40.800 -0.036 0.000 1.447 218 D HN 0.601 nan 8.370 nan 0.000 0.479 219 K N 1.252 121.629 120.400 -0.037 0.000 2.690 219 K HA 0.140 4.460 4.320 -0.000 0.000 0.305 219 K C -1.016 175.616 176.600 0.053 0.000 1.200 219 K CA -0.485 55.806 56.287 0.006 0.000 1.071 219 K CB 1.659 34.156 32.500 -0.006 0.000 1.366 219 K HN 0.421 nan 8.250 nan 0.000 0.513 220 K N 3.106 123.558 120.400 0.087 0.000 2.380 220 K HA 0.204 4.524 4.320 -0.000 0.000 0.267 220 K C -0.004 176.716 176.600 0.199 0.000 0.990 220 K CA -0.214 56.162 56.287 0.148 0.000 0.946 220 K CB 0.555 33.135 32.500 0.133 0.000 0.937 220 K HN 0.344 nan 8.250 nan 0.000 0.491 221 I N 3.820 124.568 120.570 0.297 0.000 2.330 221 I HA 0.248 4.418 4.170 -0.000 0.000 0.289 221 I C -0.284 176.165 176.117 0.552 0.000 1.001 221 I CA -0.147 61.371 61.300 0.363 0.000 1.193 221 I CB 0.898 39.072 38.000 0.291 0.000 1.345 221 I HN 0.689 nan 8.210 nan 0.000 0.461 222 E N 6.156 126.605 120.200 0.414 0.000 2.288 222 E HA 0.558 4.907 4.350 -0.000 0.000 0.268 222 E C -2.263 174.514 176.600 0.294 0.000 0.885 222 E CA -1.626 54.958 56.400 0.306 0.000 0.767 222 E CB 1.648 31.428 29.700 0.133 0.000 1.220 222 E HN 0.354 nan 8.360 nan 0.000 0.427 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P CA 0.000 63.182 63.100 0.137 0.000 0.800 223 P CB 0.000 31.670 31.700 -0.049 0.000 0.726