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 2xg0_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKAA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.222 176.300 -0.130 0.000 1.140 1 M CA 0.000 55.343 55.300 0.071 0.000 0.988 1 M CB 0.000 32.666 32.600 0.110 0.000 1.302 2 K N -0.026 120.211 120.400 -0.273 0.000 2.591 2 K HA 0.452 4.772 4.320 0.000 0.000 0.280 2 K C 0.482 176.587 176.600 -0.825 0.000 0.964 2 K CA 0.658 56.343 56.287 -1.003 0.000 1.014 2 K CB 0.164 32.383 32.500 -0.468 0.000 0.877 2 K HN 0.381 nan 8.250 nan 0.000 0.502 3 G N 1.616 109.748 108.800 -1.114 0.000 2.473 3 G HA2 0.429 4.389 3.960 0.000 0.000 0.298 3 G HA3 0.429 4.389 3.960 0.000 0.000 0.298 3 G C -1.820 172.975 174.900 -0.176 0.000 1.575 3 G CA -0.913 43.991 45.100 -0.327 0.000 0.846 3 G HN 0.744 nan 8.290 nan 0.000 0.585 4 I N 0.908 121.525 120.570 0.078 0.000 2.934 4 I HA 0.702 4.872 4.170 0.000 0.000 0.306 4 I C -0.819 175.397 176.117 0.164 0.000 1.110 4 I CA -1.581 59.796 61.300 0.129 0.000 1.019 4 I CB 2.035 40.126 38.000 0.151 0.000 1.227 4 I HN 0.478 nan 8.210 nan 0.000 0.434 5 L N 4.948 126.309 121.223 0.229 0.000 2.399 5 L HA 0.767 5.107 4.340 0.000 0.000 0.266 5 L C 0.471 177.574 176.870 0.389 0.000 1.114 5 L CA -0.292 54.692 54.840 0.239 0.000 0.804 5 L CB 0.935 43.186 42.059 0.319 0.000 1.146 5 L HN 0.832 nan 8.230 nan 0.000 0.451 6 G N 0.590 109.421 108.800 0.051 0.000 2.731 6 G HA2 0.615 4.575 3.960 0.000 0.000 0.309 6 G HA3 0.615 4.575 3.960 0.000 0.000 0.309 6 G C -1.526 173.214 174.900 -0.266 0.000 1.273 6 G CA -0.077 45.092 45.100 0.114 0.000 0.798 6 G HN 0.659 nan 8.290 nan 0.000 0.509 7 V N -2.049 117.814 119.914 -0.085 0.000 3.012 7 V HA 0.789 4.909 4.120 0.000 0.000 0.307 7 V C -0.746 175.322 176.094 -0.043 0.000 1.166 7 V CA -1.107 61.120 62.300 -0.121 0.000 0.974 7 V CB 1.885 33.635 31.823 -0.122 0.000 1.040 7 V HN 0.896 nan 8.190 nan 0.000 0.428 8 K N 2.195 122.561 120.400 -0.057 0.000 2.339 8 K HA 0.483 4.803 4.320 0.000 0.000 0.286 8 K C 0.655 177.240 176.600 -0.025 0.000 1.050 8 K CA 0.385 56.648 56.287 -0.040 0.000 0.956 8 K CB 1.666 34.136 32.500 -0.050 0.000 0.990 8 K HN 1.171 nan 8.250 nan 0.000 0.475 9 V N 1.041 120.947 119.914 -0.014 0.000 3.523 9 V HA 0.452 4.572 4.120 0.000 0.000 0.255 9 V C 0.495 176.582 176.094 -0.012 0.000 1.226 9 V CA 1.054 63.351 62.300 -0.005 0.000 1.092 9 V CB -0.089 31.739 31.823 0.008 0.000 0.817 9 V HN 0.968 nan 8.190 nan 0.000 0.458 10 G N 0.685 109.473 108.800 -0.019 0.000 2.369 10 G HA2 0.366 4.326 3.960 0.000 0.000 0.293 10 G HA3 0.366 4.326 3.960 0.000 0.000 0.293 10 G C -1.125 173.758 174.900 -0.027 0.000 1.301 10 G CA -0.427 44.659 45.100 -0.023 0.000 0.913 10 G HN 1.174 nan 8.290 nan 0.000 0.540 11 M N -1.224 118.357 119.600 -0.031 0.000 2.484 11 M HA 0.890 5.370 4.480 0.000 0.000 0.289 11 M C -0.913 175.362 176.300 -0.041 0.000 1.206 11 M CA -0.725 54.552 55.300 -0.038 0.000 0.892 11 M CB 2.302 34.877 32.600 -0.042 0.000 1.712 11 M HN 0.728 nan 8.290 nan 0.000 0.462 12 T N 0.571 115.094 114.554 -0.052 0.000 2.843 12 T HA 0.625 4.975 4.350 0.000 0.000 0.302 12 T C -1.287 173.355 174.700 -0.097 0.000 1.232 12 T CA -1.078 60.983 62.100 -0.065 0.000 1.009 12 T CB 2.194 71.029 68.868 -0.054 0.000 1.254 12 T HN 0.893 nan 8.240 nan 0.000 0.504 13 R N 0.623 121.040 120.500 -0.138 0.000 2.598 13 R HA 0.861 5.201 4.340 0.000 0.000 0.279 13 R C -0.808 175.302 176.300 -0.316 0.000 0.984 13 R CA -0.813 55.156 56.100 -0.218 0.000 0.999 13 R CB 0.614 30.763 30.300 -0.251 0.000 1.114 13 R HN 0.565 nan 8.270 nan 0.000 0.493 14 I N -2.397 117.954 120.570 -0.365 0.000 3.322 14 I HA 0.618 4.788 4.170 0.000 0.000 0.313 14 I C -1.206 174.592 176.117 -0.532 0.000 1.129 14 I CA -1.640 59.434 61.300 -0.375 0.000 0.963 14 I CB 1.148 39.070 38.000 -0.130 0.000 1.273 14 I HN 0.484 nan 8.210 nan 0.000 0.473 15 F N 1.088 121.037 119.950 -0.001 0.000 2.458 15 F HA 0.774 5.301 4.527 0.000 0.000 0.336 15 F C 0.129 175.929 175.800 -0.000 0.000 1.114 15 F CA -0.387 57.613 58.000 -0.001 0.000 0.987 15 F CB 1.744 40.744 39.000 -0.000 0.000 1.130 15 F HN 0.233 nan 8.300 nan 0.000 0.458 16 R N 2.566 123.174 120.500 0.181 0.000 2.510 16 R HA 0.346 4.686 4.340 0.000 0.000 0.294 16 R C -1.372 174.986 176.300 0.096 0.000 1.056 16 R CA -0.761 55.401 56.100 0.103 0.000 0.918 16 R CB 1.832 32.164 30.300 0.054 0.000 1.187 16 R HN 0.848 nan 8.270 nan 0.000 0.437 17 D N 1.112 121.557 120.400 0.076 0.000 4.808 17 D HA -0.225 4.415 4.640 0.000 0.000 0.304 17 D C -0.750 175.591 176.300 0.069 0.000 2.360 17 D CA 0.634 54.667 54.000 0.055 0.000 1.222 17 D CB 0.006 40.833 40.800 0.046 0.000 1.085 17 D HN 0.602 nan 8.370 nan 0.000 1.266 18 D N 1.076 121.503 120.400 0.045 0.000 2.885 18 D HA 0.132 4.772 4.640 0.000 0.000 0.234 18 D C 0.087 176.437 176.300 0.084 0.000 1.129 18 D CA 0.314 54.337 54.000 0.038 0.000 0.991 18 D CB -0.547 40.260 40.800 0.011 0.000 1.137 18 D HN 0.360 nan 8.370 nan 0.000 0.459 19 R N 0.240 120.832 120.500 0.154 0.000 2.626 19 R HA 0.558 4.898 4.340 0.000 0.000 0.274 19 R C -1.608 174.840 176.300 0.247 0.000 1.031 19 R CA -0.737 55.462 56.100 0.166 0.000 0.898 19 R CB 1.683 32.034 30.300 0.086 0.000 1.222 19 R HN 0.046 nan 8.270 nan 0.000 0.455 20 A N 2.848 125.768 122.820 0.167 0.000 2.310 20 A HA 0.630 4.950 4.320 0.000 0.000 0.299 20 A C -0.932 176.587 177.584 -0.109 0.000 1.147 20 A CA -0.485 51.511 52.037 -0.069 0.000 0.818 20 A CB 1.423 20.389 19.000 -0.057 0.000 1.096 20 A HN 0.374 nan 8.150 nan 0.000 0.495 21 V N 4.711 124.502 119.914 -0.204 0.000 2.525 21 V HA 0.427 4.547 4.120 0.000 0.000 0.299 21 V C -2.457 173.547 176.094 -0.149 0.000 1.034 21 V CA -1.365 60.857 62.300 -0.129 0.000 0.863 21 V CB 2.315 34.085 31.823 -0.089 0.000 0.999 21 V HN 0.863 nan 8.190 nan 0.000 0.423 22 P HA 0.333 nan 4.420 nan 0.000 0.287 22 P C -0.775 176.477 177.300 -0.080 0.000 1.294 22 P CA -0.036 63.007 63.100 -0.096 0.000 0.776 22 P CB 1.691 33.348 31.700 -0.072 0.000 0.889 23 V N 0.755 120.621 119.914 -0.080 0.000 2.914 23 V HA 0.741 4.862 4.120 0.000 0.000 0.314 23 V C -0.553 175.507 176.094 -0.057 0.000 1.084 23 V CA -0.702 61.558 62.300 -0.066 0.000 0.963 23 V CB 1.989 33.773 31.823 -0.064 0.000 1.025 23 V HN 0.464 nan 8.190 nan 0.000 0.432 24 T N 2.725 117.247 114.554 -0.053 0.000 2.779 24 T HA 0.590 4.940 4.350 0.000 0.000 0.280 24 T C -0.711 173.964 174.700 -0.041 0.000 0.987 24 T CA -0.268 61.804 62.100 -0.047 0.000 0.966 24 T CB 1.005 69.843 68.868 -0.051 0.000 0.933 24 T HN 0.833 nan 8.240 nan 0.000 0.442 25 V N 7.814 127.710 119.914 -0.031 0.000 2.368 25 V HA 0.401 4.521 4.120 0.000 0.000 0.266 25 V C 0.153 176.241 176.094 -0.011 0.000 1.045 25 V CA -0.437 61.851 62.300 -0.019 0.000 0.899 25 V CB 0.420 32.236 31.823 -0.012 0.000 1.006 25 V HN 0.749 nan 8.190 nan 0.000 0.470 26 I N 6.188 126.755 120.570 -0.005 0.000 2.354 26 I HA 0.290 4.460 4.170 0.000 0.000 0.286 26 I C -0.310 175.837 176.117 0.050 0.000 1.007 26 I CA -0.774 60.533 61.300 0.011 0.000 1.167 26 I CB 1.574 39.571 38.000 -0.005 0.000 1.320 26 I HN 0.399 nan 8.210 nan 0.000 0.458 27 L N 7.404 128.672 121.223 0.076 0.000 2.385 27 L HA 0.392 4.732 4.340 0.000 0.000 0.285 27 L C 0.622 177.624 176.870 0.220 0.000 1.125 27 L CA 0.118 55.030 54.840 0.119 0.000 0.890 27 L CB 0.329 42.460 42.059 0.120 0.000 1.251 27 L HN 0.692 nan 8.230 nan 0.000 0.445 28 A N 4.980 127.909 122.820 0.182 0.000 3.157 28 A HA 0.602 4.922 4.320 0.000 0.000 0.276 28 A C 1.005 178.641 177.584 0.086 0.000 1.524 28 A CA -0.027 52.159 52.037 0.249 0.000 1.236 28 A CB -1.116 18.005 19.000 0.202 0.000 1.173 28 A HN 0.850 nan 8.150 nan 0.000 0.595 29 G N 1.549 110.306 108.800 -0.072 0.000 2.902 29 G HA2 0.264 4.224 3.960 0.000 0.000 0.240 29 G HA3 0.264 4.224 3.960 0.000 0.000 0.240 29 G C -2.578 172.142 174.900 -0.299 0.000 1.244 29 G CA -0.584 44.338 45.100 -0.297 0.000 0.862 29 G HN 0.416 nan 8.290 nan 0.000 0.603 30 P HA 0.183 nan 4.420 nan 0.000 0.266 30 P C -0.416 176.771 177.300 -0.187 0.000 1.215 30 P CA -0.072 62.935 63.100 -0.155 0.000 0.763 30 P CB 0.498 32.130 31.700 -0.113 0.000 0.806 31 C N 7.697 126.934 119.300 -0.104 0.000 2.203 31 C HA 0.275 4.735 4.460 0.000 0.000 0.325 31 C C -1.860 173.099 174.990 -0.052 0.000 1.156 31 C CA -1.745 57.233 59.018 -0.067 0.000 1.597 31 C CB 0.133 27.887 27.740 0.024 0.000 2.148 31 C HN 0.487 nan 8.230 nan 0.000 0.472 32 P HA 0.025 nan 4.420 nan 0.000 0.269 32 P C 0.177 177.381 177.300 -0.159 0.000 1.263 32 P CA 0.660 63.702 63.100 -0.097 0.000 0.813 32 P CB 0.758 32.410 31.700 -0.081 0.000 0.868 33 V N 5.181 124.969 119.914 -0.209 0.000 2.475 33 V HA -0.058 4.062 4.120 0.000 0.000 0.292 33 V C 0.976 176.675 176.094 -0.658 0.000 1.003 33 V CA 0.656 62.764 62.300 -0.321 0.000 1.120 33 V CB 0.694 32.345 31.823 -0.287 0.000 0.937 33 V HN 0.378 nan 8.190 nan 0.000 0.476 34 V N 5.775 125.401 119.914 -0.480 0.000 3.660 34 V HA 0.399 4.519 4.120 0.000 0.000 0.276 34 V C 0.450 176.334 176.094 -0.349 0.000 1.317 34 V CA 1.269 63.276 62.300 -0.489 0.000 1.097 34 V CB -0.348 31.372 31.823 -0.171 0.000 0.863 34 V HN 1.073 nan 8.190 nan 0.000 0.438 35 Q N 0.168 119.804 119.800 -0.273 0.000 2.647 35 Q HA 0.443 4.783 4.340 0.000 0.000 0.283 35 Q C -1.466 174.511 176.000 -0.038 0.000 0.943 35 Q CA -0.728 55.055 55.803 -0.033 0.000 0.813 35 Q CB 1.856 30.618 28.738 0.041 0.000 1.477 35 Q HN 0.395 nan 8.270 nan 0.000 0.393 36 R N 1.083 121.597 120.500 0.023 0.000 2.740 36 R HA 0.565 4.905 4.340 0.000 0.000 0.282 36 R C -0.755 175.496 176.300 -0.081 0.000 0.969 36 R CA -0.923 55.156 56.100 -0.034 0.000 0.918 36 R CB 1.466 31.763 30.300 -0.005 0.000 1.175 36 R HN 0.342 nan 8.270 nan 0.000 0.464 37 R N 1.665 122.060 120.500 -0.176 0.000 3.301 37 R HA 0.127 4.467 4.340 0.000 0.000 0.286 37 R C -0.480 175.629 176.300 -0.318 0.000 1.386 37 R CA -0.302 55.590 56.100 -0.347 0.000 1.607 37 R CB 0.510 30.378 30.300 -0.719 0.000 1.305 37 R HN 0.770 nan 8.270 nan 0.000 0.637 38 T N -0.874 113.577 114.554 -0.172 0.000 2.928 38 T HA 0.091 4.441 4.350 0.000 0.000 0.305 38 T C -1.189 173.440 174.700 -0.118 0.000 1.035 38 T CA -1.023 61.007 62.100 -0.117 0.000 1.145 38 T CB 1.071 69.902 68.868 -0.062 0.000 0.963 38 T HN 0.170 nan 8.240 nan 0.000 0.545 39 P HA 0.012 nan 4.420 nan 0.000 0.239 39 P C 0.541 177.836 177.300 -0.008 0.000 1.184 39 P CA 0.564 63.645 63.100 -0.033 0.000 0.760 39 P CB 0.264 31.960 31.700 -0.006 0.000 0.884 40 E N 1.091 121.280 120.200 -0.019 0.000 2.075 40 E HA -0.091 4.259 4.350 0.000 0.000 0.190 40 E C 1.665 178.266 176.600 0.003 0.000 0.969 40 E CA 1.253 57.650 56.400 -0.005 0.000 0.815 40 E CB -0.200 29.495 29.700 -0.008 0.000 0.776 40 E HN 0.335 nan 8.360 nan 0.000 0.457 41 K N -0.778 119.619 120.400 -0.005 0.000 2.374 41 K HA 0.236 4.556 4.320 0.000 0.000 0.202 41 K C 0.416 177.026 176.600 0.017 0.000 1.040 41 K CA 0.380 56.672 56.287 0.009 0.000 1.085 41 K CB 0.740 33.246 32.500 0.010 0.000 0.873 41 K HN -0.121 nan 8.250 nan 0.000 0.539 42 D N -0.128 120.272 120.400 -0.000 0.000 2.434 42 D HA 0.133 4.773 4.640 0.000 0.000 0.288 42 D C 0.961 177.349 176.300 0.146 0.000 1.083 42 D CA 1.021 55.040 54.000 0.031 0.000 0.903 42 D CB 1.020 41.709 40.800 -0.185 0.000 1.476 42 D HN 0.288 nan 8.370 nan 0.000 0.502 43 G N 1.288 110.130 108.800 0.070 0.000 2.175 43 G HA2 -0.324 3.636 3.960 0.000 0.000 0.244 43 G HA3 -0.324 3.636 3.960 0.000 0.000 0.244 43 G C 0.593 175.628 174.900 0.225 0.000 0.982 43 G CA 0.838 46.021 45.100 0.139 0.000 0.641 43 G HN 0.444 nan 8.290 nan 0.000 0.527 44 Y N -1.864 118.447 120.300 0.018 0.000 2.590 44 Y HA 0.467 5.017 4.550 0.000 0.000 0.263 44 Y C 0.712 176.626 175.900 0.024 0.000 1.069 44 Y CA 0.166 58.278 58.100 0.020 0.000 1.242 44 Y CB -0.386 38.087 38.460 0.022 0.000 1.357 44 Y HN 0.726 nan 8.280 nan 0.000 0.556 45 T N 1.331 115.764 114.554 -0.201 0.000 0.915 45 T HA 0.264 4.614 4.350 0.000 0.000 0.734 45 T C -0.301 174.350 174.700 -0.081 0.000 0.985 45 T CA 0.765 62.790 62.100 -0.125 0.000 3.878 45 T CB -1.685 67.179 68.868 -0.007 0.000 2.195 45 T HN 1.608 nan 8.240 nan 0.000 0.387 46 A N 2.009 124.739 122.820 -0.150 0.000 2.549 46 A HA 0.833 5.153 4.320 0.000 0.000 0.291 46 A C -1.111 176.443 177.584 -0.051 0.000 1.034 46 A CA -0.241 51.789 52.037 -0.012 0.000 0.655 46 A CB 1.539 20.620 19.000 0.136 0.000 1.299 46 A HN 1.869 nan 8.150 nan 0.000 0.427 47 V N 0.689 120.620 119.914 0.028 0.000 2.604 47 V HA 0.742 4.862 4.120 0.000 0.000 0.305 47 V C -0.365 175.753 176.094 0.041 0.000 1.043 47 V CA -0.313 61.977 62.300 -0.016 0.000 0.888 47 V CB 1.621 33.386 31.823 -0.098 0.000 0.995 47 V HN 1.086 nan 8.190 nan 0.000 0.429 48 Q N 6.368 126.167 119.800 -0.003 0.000 2.398 48 Q HA 0.603 4.943 4.340 0.000 0.000 0.251 48 Q C -1.422 174.566 176.000 -0.019 0.000 0.999 48 Q CA -0.645 55.168 55.803 0.016 0.000 0.874 48 Q CB 1.091 29.838 28.738 0.014 0.000 1.215 48 Q HN 0.821 nan 8.270 nan 0.000 0.470 49 L N 1.641 122.881 121.223 0.028 0.000 2.333 49 L HA 0.850 5.190 4.340 0.000 0.000 0.280 49 L C 0.417 177.318 176.870 0.053 0.000 1.004 49 L CA -1.183 53.667 54.840 0.016 0.000 0.820 49 L CB 1.338 43.432 42.059 0.060 0.000 1.247 49 L HN 0.532 nan 8.230 nan 0.000 0.416 50 G N 0.632 109.448 108.800 0.026 0.000 2.621 50 G HA2 0.386 4.346 3.960 0.000 0.000 0.271 50 G HA3 0.386 4.346 3.960 0.000 0.000 0.271 50 G C -0.647 174.335 174.900 0.137 0.000 1.236 50 G CA -0.112 45.031 45.100 0.072 0.000 0.958 50 G HN 0.703 nan 8.290 nan 0.000 0.512 51 F N -0.848 119.101 119.950 -0.000 0.000 1.948 51 F HA 0.448 4.975 4.527 0.000 0.000 0.221 51 F C 0.386 176.188 175.800 0.004 0.000 1.234 51 F CA -0.517 57.486 58.000 0.004 0.000 1.301 51 F CB -0.328 38.676 39.000 0.007 0.000 1.848 51 F HN 0.336 nan 8.300 nan 0.000 0.260 52 L N 4.311 125.871 121.223 0.562 0.000 2.562 52 L HA 0.285 4.625 4.340 0.000 0.000 0.271 52 L C -2.250 174.673 176.870 0.088 0.000 1.167 52 L CA -1.678 53.345 54.840 0.305 0.000 0.917 52 L CB 0.053 42.313 42.059 0.336 0.000 1.187 52 L HN 0.073 nan 8.230 nan 0.000 0.482 53 P HA -0.114 nan 4.420 nan 0.000 0.317 53 P C -0.963 176.348 177.300 0.018 0.000 1.427 53 P CA -0.067 63.029 63.100 -0.007 0.000 0.820 53 P CB -0.066 31.614 31.700 -0.034 0.000 1.894 54 Q N -0.453 119.354 119.800 0.011 0.000 3.060 54 Q HA -0.248 4.092 4.340 0.000 0.000 0.114 54 Q C -1.308 174.706 176.000 0.022 0.000 1.595 54 Q CA 0.834 56.646 55.803 0.016 0.000 0.389 54 Q CB -1.838 26.910 28.738 0.016 0.000 0.684 54 Q HN 0.285 nan 8.270 nan 0.000 0.355 55 N N 3.931 122.643 118.700 0.019 0.000 2.762 55 N HA 0.294 5.034 4.740 0.000 0.000 0.252 55 N C -2.797 172.724 175.510 0.017 0.000 1.269 55 N CA -1.456 51.607 53.050 0.021 0.000 0.799 55 N CB 1.577 40.078 38.487 0.024 0.000 1.173 55 N HN 0.424 nan 8.380 nan 0.000 0.516 56 P HA -0.064 nan 4.420 nan 0.000 0.238 56 P C -0.026 177.281 177.300 0.013 0.000 1.434 56 P CA 0.189 63.297 63.100 0.013 0.000 1.292 56 P CB -0.078 31.629 31.700 0.012 0.000 1.804 57 K N 1.582 121.990 120.400 0.014 0.000 3.196 57 K HA -0.251 4.069 4.320 0.000 0.000 0.261 57 K C 0.409 177.017 176.600 0.013 0.000 0.872 57 K CA 0.793 57.088 56.287 0.013 0.000 0.645 57 K CB -1.052 31.455 32.500 0.012 0.000 1.433 57 K HN 0.325 nan 8.250 nan 0.000 0.471 58 R N -0.552 119.956 120.500 0.014 0.000 2.359 58 R HA 0.146 4.486 4.340 0.000 0.000 0.231 58 R C 0.294 176.603 176.300 0.014 0.000 0.913 58 R CA 0.209 56.317 56.100 0.013 0.000 1.075 58 R CB 0.741 31.049 30.300 0.014 0.000 1.087 58 R HN 0.182 nan 8.270 nan 0.000 0.515 59 V N 1.622 121.545 119.914 0.016 0.000 2.644 59 V HA 0.131 4.251 4.120 0.000 0.000 0.295 59 V C -0.189 175.914 176.094 0.015 0.000 1.053 59 V CA -0.396 61.914 62.300 0.017 0.000 0.987 59 V CB 1.271 33.107 31.823 0.020 0.000 1.006 59 V HN 0.390 nan 8.190 nan 0.000 0.472 60 N N 5.046 123.755 118.700 0.015 0.000 2.137 60 N HA 0.220 4.960 4.740 0.000 0.000 0.170 60 N C 0.893 176.411 175.510 0.014 0.000 1.308 60 N CA 0.025 53.083 53.050 0.013 0.000 1.065 60 N CB -0.150 38.343 38.487 0.011 0.000 1.282 60 N HN 0.619 nan 8.380 nan 0.000 0.393 61 R N 0.358 120.865 120.500 0.012 0.000 2.391 61 R HA 0.350 4.690 4.340 0.000 0.000 0.249 61 R C -1.558 174.750 176.300 0.013 0.000 0.957 61 R CA -0.550 55.557 56.100 0.011 0.000 1.093 61 R CB -0.368 29.936 30.300 0.007 0.000 1.156 61 R HN 0.417 nan 8.270 nan 0.000 0.526 62 P HA 0.149 nan 4.420 nan 0.000 0.272 62 P C 1.104 178.422 177.300 0.030 0.000 1.408 62 P CA -0.290 62.823 63.100 0.021 0.000 0.996 62 P CB 0.344 32.057 31.700 0.021 0.000 1.481 63 L N 0.811 122.052 121.223 0.030 0.000 2.040 63 L HA -0.249 4.091 4.340 0.000 0.000 0.228 63 L C 0.899 177.805 176.870 0.059 0.000 1.092 63 L CA 1.727 56.591 54.840 0.040 0.000 0.805 63 L CB -1.207 40.873 42.059 0.036 0.000 0.905 63 L HN 0.120 nan 8.230 nan 0.000 0.443 64 K N -0.186 120.254 120.400 0.066 0.000 3.777 64 K HA -0.235 4.085 4.320 0.000 0.000 0.276 64 K C 0.947 177.637 176.600 0.150 0.000 0.877 64 K CA 0.157 56.511 56.287 0.113 0.000 0.724 64 K CB -1.754 30.812 32.500 0.110 0.000 1.589 64 K HN 0.629 nan 8.250 nan 0.000 0.444 65 G N -0.168 108.710 108.800 0.130 0.000 2.744 65 G HA2 -0.208 3.752 3.960 0.000 0.000 0.211 65 G HA3 -0.208 3.752 3.960 0.000 0.000 0.211 65 G C 0.816 175.809 174.900 0.155 0.000 1.143 65 G CA 0.427 45.598 45.100 0.118 0.000 0.788 65 G HN 0.690 nan 8.290 nan 0.000 0.534 66 H N -0.846 118.269 119.070 0.075 0.000 2.545 66 H HA -0.043 4.513 4.556 0.000 0.000 0.294 66 H C -0.652 174.741 175.328 0.108 0.000 1.077 66 H CA 0.424 56.513 56.048 0.069 0.000 1.197 66 H CB -0.402 29.403 29.762 0.072 0.000 1.347 66 H HN 0.224 nan 8.280 nan 0.000 0.594 67 F N -2.056 117.873 119.950 -0.034 0.000 2.596 67 F HA 0.474 5.001 4.527 0.000 0.000 0.311 67 F C 0.895 176.671 175.800 -0.040 0.000 1.116 67 F CA -0.478 57.475 58.000 -0.078 0.000 0.957 67 F CB 0.451 39.426 39.000 -0.041 0.000 1.250 67 F HN -0.052 nan 8.300 nan 0.000 0.444 68 A N 4.485 127.369 122.820 0.107 0.000 1.870 68 A HA -0.235 4.085 4.320 0.000 0.000 0.219 68 A C 1.691 179.399 177.584 0.207 0.000 1.224 68 A CA 2.014 54.123 52.037 0.120 0.000 0.650 68 A CB -0.674 18.346 19.000 0.034 0.000 0.836 68 A HN 0.753 nan 8.150 nan 0.000 0.454 69 K N 0.491 121.088 120.400 0.329 0.000 2.720 69 K HA 0.110 4.430 4.320 0.000 0.000 0.206 69 K C 0.693 177.344 176.600 0.086 0.000 1.000 69 K CA 0.215 56.588 56.287 0.143 0.000 1.067 69 K CB -0.569 31.965 32.500 0.057 0.000 0.861 69 K HN 0.455 nan 8.250 nan 0.000 0.492 70 A N 1.401 124.296 122.820 0.125 0.000 2.711 70 A HA 0.075 4.395 4.320 0.000 0.000 0.242 70 A C 1.152 178.768 177.584 0.053 0.000 1.607 70 A CA -0.062 52.028 52.037 0.088 0.000 1.370 70 A CB -0.658 18.410 19.000 0.112 0.000 0.934 70 A HN 0.347 nan 8.150 nan 0.000 0.628 71 G N -0.113 108.708 108.800 0.034 0.000 3.263 71 G HA2 0.362 4.322 3.960 0.000 0.000 0.246 71 G HA3 0.362 4.322 3.960 0.000 0.000 0.246 71 G C 0.350 175.261 174.900 0.018 0.000 0.982 71 G CA 0.238 45.351 45.100 0.021 0.000 1.897 71 G HN 1.017 nan 8.290 nan 0.000 0.624 72 V N -0.601 119.329 119.914 0.026 0.000 4.438 72 V HA -0.199 3.921 4.120 0.000 0.000 0.425 72 V C 0.380 176.489 176.094 0.024 0.000 0.682 72 V CA 0.378 62.694 62.300 0.026 0.000 1.725 72 V CB -1.500 30.336 31.823 0.022 0.000 2.088 72 V HN 0.852 nan 8.190 nan 0.000 0.484 73 E N 5.682 125.898 120.200 0.027 0.000 2.975 73 E HA 0.024 4.374 4.350 0.000 0.000 0.269 73 E C -1.898 174.723 176.600 0.035 0.000 0.905 73 E CA -0.281 56.135 56.400 0.028 0.000 0.967 73 E CB 0.051 29.769 29.700 0.031 0.000 0.925 73 E HN 0.519 nan 8.360 nan 0.000 0.507 74 P HA -0.133 nan 4.420 nan 0.000 0.266 74 P C 0.748 178.095 177.300 0.079 0.000 1.193 74 P CA -0.008 63.135 63.100 0.071 0.000 0.770 74 P CB 0.622 32.389 31.700 0.111 0.000 0.836 75 V N 3.520 123.482 119.914 0.080 0.000 2.231 75 V HA -0.264 3.856 4.120 0.000 0.000 0.250 75 V C 1.793 177.924 176.094 0.062 0.000 1.058 75 V CA 1.892 64.230 62.300 0.063 0.000 1.022 75 V CB -0.847 31.012 31.823 0.061 0.000 0.640 75 V HN 0.529 nan 8.190 nan 0.000 0.445 76 R N 0.199 120.754 120.500 0.091 0.000 3.457 76 R HA 0.082 4.422 4.340 0.000 0.000 0.218 76 R C 0.487 176.820 176.300 0.056 0.000 1.833 76 R CA -0.035 56.090 56.100 0.042 0.000 1.554 76 R CB -1.475 28.813 30.300 -0.021 0.000 1.143 76 R HN 0.362 nan 8.270 nan 0.000 0.557 77 I N -1.699 118.906 120.570 0.058 0.000 4.517 77 I HA -0.407 3.763 4.170 0.000 0.000 0.093 77 I C 0.039 176.199 176.117 0.071 0.000 0.826 77 I CA 1.221 62.552 61.300 0.052 0.000 0.778 77 I CB -1.528 36.489 38.000 0.029 0.000 0.814 77 I HN 0.055 nan 8.210 nan 0.000 0.457 78 L N -0.045 121.211 121.223 0.055 0.000 2.401 78 L HA 0.864 5.204 4.340 0.000 0.000 0.266 78 L C -0.428 176.473 176.870 0.052 0.000 0.991 78 L CA -0.709 54.167 54.840 0.061 0.000 0.818 78 L CB 1.666 43.751 42.059 0.043 0.000 1.321 78 L HN 0.463 nan 8.230 nan 0.000 0.413 79 R N 0.033 120.571 120.500 0.063 0.000 2.795 79 R HA 0.630 4.970 4.340 0.000 0.000 0.275 79 R C -0.666 175.683 176.300 0.081 0.000 0.981 79 R CA -0.735 55.401 56.100 0.060 0.000 0.917 79 R CB 1.769 32.095 30.300 0.044 0.000 1.202 79 R HN 0.747 nan 8.270 nan 0.000 0.469 80 E N 1.571 121.826 120.200 0.092 0.000 2.376 80 E HA 0.218 4.568 4.350 0.000 0.000 0.254 80 E C 0.324 177.006 176.600 0.136 0.000 1.213 80 E CA -0.256 56.219 56.400 0.125 0.000 0.945 80 E CB 0.658 30.457 29.700 0.166 0.000 1.057 80 E HN 0.325 nan 8.360 nan 0.000 0.479 81 I N 0.702 121.381 120.570 0.183 0.000 4.310 81 I HA 0.134 4.304 4.170 0.000 0.000 0.328 81 I C 0.617 176.859 176.117 0.207 0.000 1.406 81 I CA 0.022 61.435 61.300 0.189 0.000 1.174 81 I CB -0.321 37.840 38.000 0.268 0.000 1.279 81 I HN 0.523 nan 8.210 nan 0.000 0.471 82 R N 1.664 122.289 120.500 0.208 0.000 4.014 82 R HA -0.217 4.123 4.340 0.000 0.000 0.367 82 R C -0.244 176.174 176.300 0.198 0.000 0.241 82 R CA 1.459 57.682 56.100 0.205 0.000 1.193 82 R CB -1.176 29.218 30.300 0.157 0.000 1.065 82 R HN 0.141 nan 8.270 nan 0.000 0.531 83 D N 1.473 121.974 120.400 0.169 0.000 2.895 83 D HA 0.072 4.712 4.640 0.000 0.000 0.235 83 D C 0.120 176.546 176.300 0.210 0.000 1.205 83 D CA 0.835 54.924 54.000 0.147 0.000 1.047 83 D CB -1.320 39.548 40.800 0.114 0.000 1.192 83 D HN 0.229 nan 8.370 nan 0.000 0.437 84 F N 0.558 120.520 119.950 0.020 0.000 2.671 84 F HA 0.275 4.802 4.527 0.000 0.000 0.332 84 F C -1.195 174.602 175.800 -0.005 0.000 1.189 84 F CA -1.066 56.938 58.000 0.008 0.000 0.988 84 F CB 1.125 40.133 39.000 0.013 0.000 1.258 84 F HN -0.301 nan 8.300 nan 0.000 0.471 85 N N 8.334 126.799 118.700 -0.391 0.000 2.546 85 N HA 0.368 5.108 4.740 0.000 0.000 0.238 85 N C -2.822 172.345 175.510 -0.572 0.000 0.984 85 N CA -1.505 51.265 53.050 -0.466 0.000 0.935 85 N CB 1.459 39.820 38.487 -0.209 0.000 1.122 85 N HN 0.470 nan 8.380 nan 0.000 0.510 86 P HA 0.185 nan 4.420 nan 0.000 0.276 86 P C -0.638 176.518 177.300 -0.240 0.000 1.244 86 P CA -0.322 62.464 63.100 -0.523 0.000 0.801 86 P CB 0.813 32.185 31.700 -0.548 0.000 1.006 87 E N 0.100 120.223 120.200 -0.128 0.000 2.465 87 E HA 0.113 4.463 4.350 0.000 0.000 0.260 87 E C 1.614 178.183 176.600 -0.052 0.000 0.980 87 E CA 0.205 56.562 56.400 -0.071 0.000 0.927 87 E CB -0.852 28.824 29.700 -0.040 0.000 0.934 87 E HN 0.601 nan 8.360 nan 0.000 0.459 88 G N 2.798 111.586 108.800 -0.020 0.000 3.134 88 G HA2 -0.412 3.548 3.960 0.000 0.000 0.227 88 G HA3 -0.412 3.548 3.960 0.000 0.000 0.227 88 G C 0.458 175.408 174.900 0.084 0.000 1.076 88 G CA 1.563 46.691 45.100 0.047 0.000 0.725 88 G HN 0.717 nan 8.290 nan 0.000 0.675 89 D N -1.395 119.025 120.400 0.034 0.000 2.506 89 D HA 0.457 5.097 4.640 0.000 0.000 0.272 89 D C 0.905 177.199 176.300 -0.009 0.000 1.214 89 D CA -0.344 53.676 54.000 0.033 0.000 1.067 89 D CB 0.501 41.314 40.800 0.022 0.000 1.117 89 D HN 0.019 nan 8.370 nan 0.000 0.578 90 T N -0.087 114.460 114.554 -0.011 0.000 2.848 90 T HA 0.202 4.552 4.350 0.000 0.000 0.340 90 T C -0.254 174.441 174.700 -0.008 0.000 1.091 90 T CA -0.120 61.966 62.100 -0.024 0.000 1.123 90 T CB 0.303 69.157 68.868 -0.024 0.000 1.042 90 T HN 0.100 nan 8.240 nan 0.000 0.544 91 V N 2.282 122.201 119.914 0.008 0.000 2.769 91 V HA 0.794 4.914 4.120 0.000 0.000 0.312 91 V C 0.290 176.392 176.094 0.013 0.000 1.061 91 V CA -0.700 61.627 62.300 0.044 0.000 0.931 91 V CB 2.213 34.121 31.823 0.142 0.000 1.010 91 V HN 1.232 nan 8.190 nan 0.000 0.433 92 T N -1.105 113.446 114.554 -0.004 0.000 2.792 92 T HA 0.343 4.693 4.350 0.000 0.000 0.303 92 T C 0.922 175.613 174.700 -0.015 0.000 1.310 92 T CA 0.094 62.190 62.100 -0.007 0.000 1.007 92 T CB 1.297 70.157 68.868 -0.013 0.000 1.335 92 T HN 1.100 nan 8.240 nan 0.000 0.504 93 V N -0.441 119.495 119.914 0.038 0.000 2.495 93 V HA -0.224 3.896 4.120 0.000 0.000 0.260 93 V C 1.880 178.002 176.094 0.046 0.000 1.097 93 V CA 2.214 64.573 62.300 0.099 0.000 1.105 93 V CB -1.141 30.742 31.823 0.100 0.000 0.678 93 V HN 0.867 nan 8.190 nan 0.000 0.469 94 E N 0.637 120.831 120.200 -0.010 0.000 2.463 94 E HA -0.087 4.263 4.350 0.000 0.000 0.201 94 E C 1.939 178.480 176.600 -0.097 0.000 1.045 94 E CA 1.200 57.584 56.400 -0.027 0.000 0.872 94 E CB -0.263 29.424 29.700 -0.022 0.000 0.797 94 E HN 0.708 nan 8.360 nan 0.000 0.538 95 I N -0.303 120.117 120.570 -0.249 0.000 3.251 95 I HA -0.028 4.142 4.170 0.000 0.000 0.277 95 I C 0.450 176.226 176.117 -0.569 0.000 1.268 95 I CA 0.422 61.453 61.300 -0.449 0.000 1.449 95 I CB -0.829 36.749 38.000 -0.702 0.000 1.083 95 I HN -0.159 nan 8.210 nan 0.000 0.464 96 F N 2.456 122.402 119.950 -0.006 0.000 2.449 96 F HA 0.465 4.992 4.527 0.000 0.000 0.342 96 F C 0.554 176.352 175.800 -0.004 0.000 1.127 96 F CA -1.107 56.886 58.000 -0.011 0.000 0.975 96 F CB 1.139 40.128 39.000 -0.019 0.000 1.146 96 F HN -0.247 nan 8.300 nan 0.000 0.444 97 K N 3.658 124.166 120.400 0.181 0.000 2.213 97 K HA 0.356 4.676 4.320 0.000 0.000 0.270 97 K C -2.648 174.004 176.600 0.087 0.000 1.002 97 K CA -2.277 54.071 56.287 0.101 0.000 0.868 97 K CB 1.191 33.731 32.500 0.066 0.000 1.093 97 K HN 0.201 nan 8.250 nan 0.000 0.454 98 P HA -0.126 nan 4.420 nan 0.000 0.227 98 P C 0.536 177.853 177.300 0.030 0.000 1.036 98 P CA 1.099 64.222 63.100 0.039 0.000 1.080 98 P CB -0.249 31.469 31.700 0.031 0.000 1.046 99 G N 1.817 110.631 108.800 0.024 0.000 3.246 99 G HA2 -0.121 3.839 3.960 0.000 0.000 0.218 99 G HA3 -0.121 3.839 3.960 0.000 0.000 0.218 99 G C 0.063 174.973 174.900 0.017 0.000 0.978 99 G CA -0.489 44.621 45.100 0.017 0.000 0.825 99 G HN 0.427 nan 8.290 nan 0.000 0.546 100 E N 0.801 121.022 120.200 0.034 0.000 2.392 100 E HA 0.481 4.831 4.350 0.000 0.000 0.259 100 E C 0.048 176.642 176.600 -0.010 0.000 1.108 100 E CA -0.194 56.230 56.400 0.040 0.000 0.916 100 E CB 0.602 30.370 29.700 0.115 0.000 0.989 100 E HN 0.015 nan 8.360 nan 0.000 0.432 101 R N 0.824 121.316 120.500 -0.013 0.000 2.532 101 R HA 0.467 4.807 4.340 0.000 0.000 0.295 101 R C -0.519 175.735 176.300 -0.078 0.000 0.968 101 R CA -0.648 55.424 56.100 -0.046 0.000 0.916 101 R CB 1.297 31.582 30.300 -0.025 0.000 1.124 101 R HN 0.438 nan 8.270 nan 0.000 0.463 102 V N -1.526 118.310 119.914 -0.130 0.000 3.114 102 V HA 0.599 4.719 4.120 0.000 0.000 0.308 102 V C -1.006 175.010 176.094 -0.130 0.000 1.168 102 V CA -1.135 61.061 62.300 -0.173 0.000 1.015 102 V CB 2.920 34.511 31.823 -0.386 0.000 1.050 102 V HN 0.513 nan 8.190 nan 0.000 0.433 103 D N 1.419 121.754 120.400 -0.108 0.000 2.185 103 D HA 0.733 5.373 4.640 0.000 0.000 0.247 103 D C -0.668 175.577 176.300 -0.092 0.000 1.027 103 D CA -0.168 53.785 54.000 -0.079 0.000 0.861 103 D CB 2.194 42.965 40.800 -0.047 0.000 1.202 103 D HN 0.627 nan 8.370 nan 0.000 0.453 104 V N 1.170 121.036 119.914 -0.081 0.000 2.588 104 V HA 0.470 4.590 4.120 0.000 0.000 0.304 104 V C 0.125 176.182 176.094 -0.061 0.000 1.042 104 V CA -0.659 61.593 62.300 -0.080 0.000 0.877 104 V CB 2.051 33.820 31.823 -0.091 0.000 0.996 104 V HN 0.491 nan 8.190 nan 0.000 0.425 105 T N 2.912 117.433 114.554 -0.055 0.000 2.855 105 T HA 0.861 5.211 4.350 0.000 0.000 0.281 105 T C 0.231 174.897 174.700 -0.057 0.000 1.007 105 T CA -0.214 61.857 62.100 -0.049 0.000 1.009 105 T CB 1.811 70.657 68.868 -0.038 0.000 0.983 105 T HN 1.192 nan 8.240 nan 0.000 0.455 106 G N 0.835 109.600 108.800 -0.059 0.000 2.608 106 G HA2 0.579 4.539 3.960 0.000 0.000 0.291 106 G HA3 0.579 4.539 3.960 0.000 0.000 0.291 106 G C -0.850 174.011 174.900 -0.065 0.000 1.425 106 G CA -0.817 44.243 45.100 -0.067 0.000 0.787 106 G HN 0.773 nan 8.290 nan 0.000 0.484 107 T N -0.923 113.590 114.554 -0.069 0.000 2.744 107 T HA 0.599 4.949 4.350 0.000 0.000 0.291 107 T C 0.947 175.600 174.700 -0.078 0.000 0.957 107 T CA 0.211 62.270 62.100 -0.068 0.000 1.002 107 T CB 1.029 69.861 68.868 -0.060 0.000 0.919 107 T HN 1.376 nan 8.240 nan 0.000 0.468 108 S N 3.349 118.993 115.700 -0.094 0.000 2.592 108 S HA 0.206 4.676 4.470 0.000 0.000 0.256 108 S C 0.174 174.701 174.600 -0.121 0.000 1.369 108 S CA -0.726 57.402 58.200 -0.120 0.000 0.984 108 S CB -0.005 63.093 63.200 -0.169 0.000 0.919 108 S HN 0.782 nan 8.310 nan 0.000 0.576 109 K N 0.373 120.691 120.400 -0.137 0.000 2.326 109 K HA 0.311 4.631 4.320 0.000 0.000 0.275 109 K C 0.630 177.140 176.600 -0.149 0.000 1.018 109 K CA 0.203 56.417 56.287 -0.122 0.000 0.962 109 K CB 0.351 32.786 32.500 -0.109 0.000 0.953 109 K HN 0.781 nan 8.250 nan 0.000 0.475 110 G N 2.317 111.052 108.800 -0.109 0.000 2.439 110 G HA2 0.004 3.964 3.960 0.000 0.000 0.298 110 G HA3 0.004 3.964 3.960 0.000 0.000 0.298 110 G C 0.522 175.332 174.900 -0.150 0.000 1.044 110 G CA -0.216 44.811 45.100 -0.121 0.000 1.168 110 G HN 0.628 nan 8.290 nan 0.000 0.433 111 R N 1.715 122.091 120.500 -0.205 0.000 2.161 111 R HA 0.265 4.605 4.340 0.000 0.000 0.213 111 R C 1.941 178.150 176.300 -0.151 0.000 1.055 111 R CA 1.244 57.264 56.100 -0.133 0.000 0.996 111 R CB -0.028 30.239 30.300 -0.054 0.000 0.901 111 R HN 0.891 nan 8.270 nan 0.000 0.456 112 G N 0.319 108.905 108.800 -0.356 0.000 2.553 112 G HA2 -0.357 3.603 3.960 0.000 0.000 0.242 112 G HA3 -0.357 3.603 3.960 0.000 0.000 0.242 112 G C -0.458 174.309 174.900 -0.222 0.000 1.277 112 G CA -0.157 44.729 45.100 -0.357 0.000 0.910 112 G HN 0.286 nan 8.290 nan 0.000 0.576 113 F N 2.791 122.649 119.950 -0.154 0.000 2.556 113 F HA 0.501 5.028 4.527 0.000 0.000 0.344 113 F C 1.046 176.799 175.800 -0.079 0.000 1.255 113 F CA 0.289 58.242 58.000 -0.078 0.000 1.091 113 F CB -0.311 38.663 39.000 -0.042 0.000 1.325 113 F HN 0.812 nan 8.300 nan 0.000 0.627 114 A N 4.587 127.486 122.820 0.131 0.000 2.306 114 A HA 0.666 4.986 4.320 0.000 0.000 0.314 114 A C 0.298 177.904 177.584 0.036 0.000 1.164 114 A CA -0.144 51.926 52.037 0.055 0.000 0.822 114 A CB 0.639 19.602 19.000 -0.062 0.000 1.130 114 A HN 0.795 nan 8.150 nan 0.000 0.496 115 G N -0.067 108.737 108.800 0.006 0.000 2.537 115 G HA2 0.455 4.415 3.960 0.000 0.000 0.273 115 G HA3 0.455 4.415 3.960 0.000 0.000 0.273 115 G C 0.049 174.868 174.900 -0.136 0.000 1.189 115 G CA -0.379 44.707 45.100 -0.023 0.000 0.881 115 G HN 0.943 nan 8.290 nan 0.000 0.535 116 V N 1.951 121.782 119.914 -0.138 0.000 2.788 116 V HA 0.286 4.406 4.120 0.000 0.000 0.307 116 V C 1.114 177.116 176.094 -0.153 0.000 1.069 116 V CA 1.893 64.038 62.300 -0.258 0.000 1.173 116 V CB 0.776 32.330 31.823 -0.448 0.000 0.925 116 V HN 1.099 nan 8.190 nan 0.000 0.492 117 M N 2.061 121.596 119.600 -0.108 0.000 7.178 117 M HA -0.214 4.266 4.480 0.000 0.000 0.202 117 M C 1.521 177.783 176.300 -0.063 0.000 0.487 117 M CA 1.654 56.972 55.300 0.031 0.000 1.291 117 M CB -1.191 31.434 32.600 0.041 0.000 0.717 117 M HN 0.605 nan 8.290 nan 0.000 0.287 118 K N 0.663 120.990 120.400 -0.122 0.000 2.002 118 K HA -0.155 4.165 4.320 0.000 0.000 0.209 118 K C 1.932 178.291 176.600 -0.402 0.000 1.048 118 K CA 1.992 58.187 56.287 -0.155 0.000 0.930 118 K CB -0.262 32.173 32.500 -0.108 0.000 0.714 118 K HN 0.408 nan 8.250 nan 0.000 0.438 119 R N -0.314 119.777 120.500 -0.683 0.000 2.073 119 R HA -0.141 4.199 4.340 0.000 0.000 0.234 119 R C 1.261 176.828 176.300 -1.221 0.000 1.134 119 R CA 1.929 57.172 56.100 -1.427 0.000 0.952 119 R CB -0.237 29.323 30.300 -1.233 0.000 0.850 119 R HN 0.395 nan 8.270 nan 0.000 0.433 120 W N -0.116 120.949 121.300 -0.393 0.000 3.008 120 W HA 0.286 4.946 4.660 0.000 0.000 0.355 120 W C -0.200 176.346 176.519 0.044 0.000 1.095 120 W CA -0.459 56.763 57.345 -0.204 0.000 1.738 120 W CB 0.163 29.401 29.460 -0.370 0.000 1.091 120 W HN 0.241 nan 8.180 nan 0.000 0.574 121 N N -0.131 118.674 118.700 0.176 0.000 2.758 121 N HA -0.219 4.521 4.740 0.000 0.000 0.248 121 N C -0.568 175.159 175.510 0.362 0.000 1.076 121 N CA -0.064 53.112 53.050 0.210 0.000 0.696 121 N CB -1.519 37.072 38.487 0.174 0.000 0.979 121 N HN -0.054 nan 8.380 nan 0.000 0.550 122 F N 0.438 120.441 119.950 0.089 0.000 2.403 122 F HA 0.459 4.986 4.527 0.000 0.000 0.320 122 F C 1.723 177.553 175.800 0.050 0.000 1.176 122 F CA -0.380 57.664 58.000 0.073 0.000 1.206 122 F CB 0.551 39.598 39.000 0.079 0.000 1.235 122 F HN 0.122 nan 8.300 nan 0.000 0.565 123 A N 1.520 124.424 122.820 0.140 0.000 2.081 123 A HA 0.407 4.727 4.320 0.000 0.000 0.214 123 A C 1.411 179.061 177.584 0.110 0.000 1.158 123 A CA 0.841 52.931 52.037 0.088 0.000 0.724 123 A CB -1.184 17.828 19.000 0.020 0.000 0.826 123 A HN 1.288 nan 8.150 nan 0.000 0.463 124 G N -1.605 107.285 108.800 0.150 0.000 2.601 124 G HA2 0.193 4.153 3.960 0.000 0.000 0.252 124 G HA3 0.193 4.153 3.960 0.000 0.000 0.252 124 G C 0.490 175.463 174.900 0.121 0.000 1.294 124 G CA -0.100 45.092 45.100 0.154 0.000 0.912 124 G HN 1.516 nan 8.290 nan 0.000 0.574 125 G N -0.432 108.454 108.800 0.143 0.000 2.932 125 G HA2 0.849 4.809 3.960 0.000 0.000 0.283 125 G HA3 0.849 4.809 3.960 0.000 0.000 0.283 125 G C -2.483 172.516 174.900 0.164 0.000 1.336 125 G CA -0.210 44.966 45.100 0.127 0.000 1.056 125 G HN 0.816 nan 8.290 nan 0.000 0.522 126 P HA 0.240 nan 4.420 nan 0.000 0.275 126 P C -0.555 176.916 177.300 0.285 0.000 1.227 126 P CA -0.257 62.946 63.100 0.172 0.000 0.781 126 P CB 1.631 33.411 31.700 0.132 0.000 0.906 127 D N -0.283 120.220 120.400 0.172 0.000 2.363 127 D HA 0.011 4.651 4.640 0.000 0.000 0.226 127 D C 0.947 177.370 176.300 0.206 0.000 1.020 127 D CA 0.948 54.982 54.000 0.056 0.000 0.892 127 D CB 0.497 41.267 40.800 -0.049 0.000 0.900 127 D HN 0.291 nan 8.370 nan 0.000 0.531 128 S N -2.491 113.365 115.700 0.260 0.000 2.998 128 S HA 0.391 4.861 4.470 0.000 0.000 0.321 128 S C -0.120 174.659 174.600 0.299 0.000 1.171 128 S CA -0.360 57.985 58.200 0.242 0.000 0.882 128 S CB 0.752 64.061 63.200 0.182 0.000 1.301 128 S HN 0.136 nan 8.310 nan 0.000 0.629 129 H N -0.303 118.805 119.070 0.063 0.000 1.452 129 H HA -0.219 4.337 4.556 0.000 0.000 0.090 129 H C 1.143 176.501 175.328 0.050 0.000 0.613 129 H CA 1.949 58.025 56.048 0.046 0.000 1.901 129 H CB -1.838 27.948 29.762 0.039 0.000 2.257 129 H HN 0.903 nan 8.280 nan 0.000 0.961 130 G N 0.867 109.798 108.800 0.219 0.000 2.379 130 G HA2 0.295 4.255 3.960 0.000 0.000 0.287 130 G HA3 0.295 4.255 3.960 0.000 0.000 0.287 130 G C 0.476 175.435 174.900 0.099 0.000 1.422 130 G CA 0.606 45.776 45.100 0.117 0.000 1.081 130 G HN 0.978 nan 8.290 nan 0.000 0.569 131 A N -2.075 120.776 122.820 0.051 0.000 2.532 131 A HA 0.190 4.510 4.320 0.000 0.000 0.248 131 A C 1.038 178.645 177.584 0.038 0.000 1.118 131 A CA 1.188 53.237 52.037 0.021 0.000 0.805 131 A CB -0.066 18.904 19.000 -0.048 0.000 1.068 131 A HN 1.022 nan 8.150 nan 0.000 0.518 132 H N -1.295 117.681 119.070 -0.158 0.000 3.535 132 H HA 0.271 4.827 4.556 0.000 0.000 0.260 132 H C 0.503 175.530 175.328 -0.502 0.000 1.173 132 H CA 0.117 56.006 56.048 -0.265 0.000 1.168 132 H CB 0.289 30.088 29.762 0.062 0.000 1.568 132 H HN 0.703 nan 8.280 nan 0.000 0.602 133 K N 1.465 121.618 120.400 -0.411 0.000 2.437 133 K HA 0.194 4.514 4.320 0.000 0.000 0.205 133 K C 0.229 176.580 176.600 -0.416 0.000 1.026 133 K CA -0.006 56.047 56.287 -0.390 0.000 1.153 133 K CB 0.351 32.731 32.500 -0.200 0.000 0.863 133 K HN 0.326 nan 8.250 nan 0.000 0.502 134 I N -2.728 117.562 120.570 -0.468 0.000 2.944 134 I HA 0.243 4.413 4.170 0.000 0.000 0.334 134 I C 0.552 176.622 176.117 -0.079 0.000 1.420 134 I CA -0.633 60.492 61.300 -0.290 0.000 0.856 134 I CB 0.248 38.111 38.000 -0.227 0.000 2.091 134 I HN -0.048 nan 8.210 nan 0.000 0.571 135 H N 2.172 121.292 119.070 0.083 0.000 2.333 135 H HA 0.196 4.752 4.556 0.000 0.000 0.302 135 H C 0.946 176.335 175.328 0.103 0.000 1.075 135 H CA 1.307 57.395 56.048 0.066 0.000 1.348 135 H CB 0.231 29.991 29.762 -0.002 0.000 1.393 135 H HN 0.494 nan 8.280 nan 0.000 0.509 136 R N 0.850 121.497 120.500 0.245 0.000 2.696 136 R HA 0.150 4.490 4.340 0.000 0.000 0.355 136 R C -0.249 176.060 176.300 0.015 0.000 1.138 136 R CA -0.139 56.027 56.100 0.111 0.000 1.059 136 R CB 0.470 30.795 30.300 0.040 0.000 1.380 136 R HN 0.314 nan 8.270 nan 0.000 0.578 137 H N 1.061 120.176 119.070 0.075 0.000 2.505 137 H HA 0.118 4.674 4.556 0.000 0.000 0.351 137 H C -1.310 174.100 175.328 0.136 0.000 1.151 137 H CA -1.687 54.407 56.048 0.076 0.000 1.339 137 H CB 1.702 31.483 29.762 0.032 0.000 1.483 137 H HN -0.029 nan 8.280 nan 0.000 0.558 138 P HA -0.013 nan 4.420 nan 0.000 0.229 138 P C 0.832 178.269 177.300 0.228 0.000 1.160 138 P CA 1.181 64.477 63.100 0.327 0.000 0.777 138 P CB 0.851 32.710 31.700 0.265 0.000 0.814 139 G N 0.206 109.107 108.800 0.169 0.000 2.512 139 G HA2 -0.231 3.729 3.960 0.000 0.000 0.240 139 G HA3 -0.231 3.729 3.960 0.000 0.000 0.240 139 G C -0.214 174.725 174.900 0.064 0.000 1.246 139 G CA -0.037 45.117 45.100 0.089 0.000 0.919 139 G HN 0.477 nan 8.290 nan 0.000 0.577 140 S N -0.159 115.557 115.700 0.028 0.000 2.572 140 S HA 0.495 4.965 4.470 0.000 0.000 0.279 140 S C 1.404 176.010 174.600 0.011 0.000 1.341 140 S CA 0.537 58.743 58.200 0.010 0.000 1.043 140 S CB 0.337 63.533 63.200 -0.007 0.000 0.887 140 S HN 1.727 nan 8.310 nan 0.000 0.516 141 I N 1.122 121.682 120.570 -0.016 0.000 4.160 141 I HA 0.597 4.767 4.170 0.000 0.000 0.325 141 I C 0.342 176.376 176.117 -0.138 0.000 1.455 141 I CA -0.334 60.939 61.300 -0.045 0.000 1.142 141 I CB -0.012 37.973 38.000 -0.025 0.000 1.262 141 I HN 0.676 nan 8.210 nan 0.000 0.483 142 G N 0.549 109.278 108.800 -0.119 0.000 2.570 142 G HA2 0.371 4.331 3.960 0.000 0.000 0.310 142 G HA3 0.371 4.331 3.960 0.000 0.000 0.310 142 G C -1.360 173.490 174.900 -0.083 0.000 1.266 142 G CA -0.376 44.621 45.100 -0.172 0.000 0.825 142 G HN 0.123 nan 8.290 nan 0.000 0.483 143 N N -1.019 117.642 118.700 -0.065 0.000 2.761 143 N HA 0.495 5.235 4.740 0.000 0.000 0.246 143 N C 0.640 176.137 175.510 -0.022 0.000 1.512 143 N CA -0.521 52.517 53.050 -0.020 0.000 0.949 143 N CB 0.427 38.921 38.487 0.011 0.000 1.818 143 N HN 0.352 nan 8.380 nan 0.000 0.380 144 R N 0.428 120.921 120.500 -0.010 0.000 2.769 144 R HA 0.365 4.705 4.340 0.000 0.000 0.117 144 R C 1.490 177.785 176.300 -0.009 0.000 1.152 144 R CA -0.515 55.578 56.100 -0.011 0.000 0.887 144 R CB -0.246 30.050 30.300 -0.005 0.000 1.099 144 R HN 0.161 nan 8.270 nan 0.000 0.398 145 K N 1.135 121.533 120.400 -0.004 0.000 2.032 145 K HA -0.065 4.255 4.320 0.000 0.000 0.209 145 K C 0.729 177.331 176.600 0.003 0.000 1.048 145 K CA 1.617 57.903 56.287 -0.002 0.000 0.927 145 K CB -0.571 31.929 32.500 -0.000 0.000 0.712 145 K HN 0.609 nan 8.250 nan 0.000 0.441 146 T N 0.245 114.804 114.554 0.008 0.000 2.767 146 T HA 0.264 4.614 4.350 0.000 0.000 0.284 146 T C -1.531 173.186 174.700 0.029 0.000 0.973 146 T CA -1.694 60.416 62.100 0.018 0.000 0.996 146 T CB 1.966 70.846 68.868 0.018 0.000 0.927 146 T HN -0.039 nan 8.240 nan 0.000 0.456 147 P HA 0.135 nan 4.420 nan 0.000 0.222 147 P C 1.166 178.475 177.300 0.015 0.000 1.153 147 P CA 1.058 64.183 63.100 0.042 0.000 0.798 147 P CB -0.280 31.473 31.700 0.089 0.000 0.796 148 G N 1.037 109.833 108.800 -0.006 0.000 2.132 148 G HA2 -0.199 3.761 3.960 0.000 0.000 0.228 148 G HA3 -0.199 3.761 3.960 0.000 0.000 0.228 148 G C 0.145 175.029 174.900 -0.028 0.000 1.000 148 G CA 0.235 45.326 45.100 -0.016 0.000 0.693 148 G HN 0.761 nan 8.290 nan 0.000 0.515 149 R N -2.335 118.135 120.500 -0.049 0.000 2.826 149 R HA 0.742 5.082 4.340 0.000 0.000 0.269 149 R C -1.486 174.723 176.300 -0.152 0.000 1.031 149 R CA -0.734 55.327 56.100 -0.065 0.000 0.900 149 R CB 0.920 31.205 30.300 -0.026 0.000 1.318 149 R HN 0.382 nan 8.270 nan 0.000 0.447 150 V N 1.524 121.345 119.914 -0.154 0.000 2.581 150 V HA 0.395 4.515 4.120 0.000 0.000 0.303 150 V C -0.803 175.188 176.094 -0.171 0.000 1.041 150 V CA -0.827 61.306 62.300 -0.278 0.000 0.907 150 V CB 1.235 32.954 31.823 -0.174 0.000 0.994 150 V HN 0.516 nan 8.190 nan 0.000 0.442 151 Y N 1.822 122.112 120.300 -0.016 0.000 2.480 151 Y HA 0.289 4.839 4.550 0.000 0.000 0.338 151 Y C 0.566 176.452 175.900 -0.024 0.000 1.220 151 Y CA -0.726 57.361 58.100 -0.021 0.000 1.430 151 Y CB 0.133 38.576 38.460 -0.029 0.000 1.311 151 Y HN 0.523 nan 8.280 nan 0.000 0.575 152 K N 0.793 121.279 120.400 0.143 0.000 2.350 152 K HA 0.414 4.734 4.320 0.000 0.000 0.279 152 K C 0.939 177.571 176.600 0.054 0.000 1.027 152 K CA 0.892 57.219 56.287 0.067 0.000 0.969 152 K CB 0.096 32.623 32.500 0.045 0.000 0.954 152 K HN 0.865 nan 8.250 nan 0.000 0.474 153 G N 2.359 111.173 108.800 0.023 0.000 2.175 153 G HA2 -0.297 3.663 3.960 0.000 0.000 0.244 153 G HA3 -0.297 3.663 3.960 0.000 0.000 0.244 153 G C -0.193 174.674 174.900 -0.055 0.000 0.982 153 G CA 0.313 45.408 45.100 -0.009 0.000 0.641 153 G HN 0.624 nan 8.290 nan 0.000 0.527 154 K N 1.696 122.088 120.400 -0.015 0.000 2.504 154 K HA 0.234 4.554 4.320 0.000 0.000 0.278 154 K C 0.750 177.251 176.600 -0.165 0.000 1.025 154 K CA 0.470 56.732 56.287 -0.041 0.000 1.093 154 K CB 0.189 32.677 32.500 -0.020 0.000 0.873 154 K HN 0.374 nan 8.250 nan 0.000 0.483 155 K N 5.243 125.451 120.400 -0.319 0.000 2.383 155 K HA 0.127 4.447 4.320 0.000 0.000 0.286 155 K C -0.075 176.291 176.600 -0.390 0.000 1.051 155 K CA 0.478 56.321 56.287 -0.741 0.000 0.974 155 K CB 0.471 32.224 32.500 -1.244 0.000 0.968 155 K HN 0.524 nan 8.250 nan 0.000 0.475 156 M N 1.021 120.538 119.600 -0.139 0.000 2.843 156 M HA 0.410 4.890 4.480 0.000 0.000 0.273 156 M C -0.591 175.775 176.300 0.111 0.000 1.286 156 M CA -1.130 54.158 55.300 -0.021 0.000 0.807 156 M CB 1.661 34.266 32.600 0.008 0.000 1.684 156 M HN 0.588 nan 8.290 nan 0.000 0.458 157 A N 0.287 123.134 122.820 0.046 0.000 2.366 157 A HA 0.820 5.140 4.320 0.000 0.000 0.250 157 A C 0.375 177.912 177.584 -0.078 0.000 1.099 157 A CA 0.663 52.725 52.037 0.042 0.000 0.794 157 A CB -0.095 19.020 19.000 0.191 0.000 1.056 157 A HN 1.117 nan 8.150 nan 0.000 0.499 158 G N -1.316 107.294 108.800 -0.318 0.000 2.356 158 G HA2 0.342 4.302 3.960 0.000 0.000 0.288 158 G HA3 0.342 4.302 3.960 0.000 0.000 0.288 158 G C -0.800 173.809 174.900 -0.486 0.000 1.302 158 G CA -0.375 44.295 45.100 -0.717 0.000 0.887 158 G HN 1.227 nan 8.290 nan 0.000 0.521 159 H N -0.244 118.554 119.070 -0.453 0.000 3.001 159 H HA 0.338 4.894 4.556 0.000 0.000 0.334 159 H C -1.223 174.067 175.328 -0.063 0.000 1.034 159 H CA 1.011 56.936 56.048 -0.204 0.000 1.420 159 H CB 0.407 30.078 29.762 -0.150 0.000 1.405 159 H HN 0.590 nan 8.280 nan 0.000 0.593 160 Y N 4.297 124.483 120.300 -0.190 0.000 2.386 160 Y HA 0.402 4.952 4.550 0.000 0.000 0.334 160 Y C 0.210 176.046 175.900 -0.106 0.000 1.002 160 Y CA 0.356 58.374 58.100 -0.137 0.000 1.068 160 Y CB 0.849 39.157 38.460 -0.254 0.000 1.203 160 Y HN 1.039 nan 8.280 nan 0.000 0.443 161 G N 2.864 111.456 108.800 -0.346 0.000 2.568 161 G HA2 0.180 4.140 3.960 0.000 0.000 0.222 161 G HA3 0.180 4.140 3.960 0.000 0.000 0.222 161 G C 0.281 175.141 174.900 -0.066 0.000 1.321 161 G CA -0.065 44.794 45.100 -0.403 0.000 0.893 161 G HN 2.120 nan 8.290 nan 0.000 0.569 162 A N -0.663 122.105 122.820 -0.087 0.000 2.704 162 A HA 0.171 4.491 4.320 0.000 0.000 0.299 162 A C 0.614 178.189 177.584 -0.014 0.000 1.507 162 A CA 3.452 55.485 52.037 -0.007 0.000 0.776 162 A CB -1.892 17.172 19.000 0.107 0.000 1.027 162 A HN 2.336 nan 8.150 nan 0.000 0.475 163 E N -1.387 118.777 120.200 -0.060 0.000 2.433 163 E HA 0.661 5.011 4.350 0.000 0.000 0.273 163 E C -0.051 176.511 176.600 -0.064 0.000 0.950 163 E CA -1.353 55.010 56.400 -0.061 0.000 0.796 163 E CB 0.842 30.506 29.700 -0.060 0.000 1.330 163 E HN 0.418 nan 8.360 nan 0.000 0.455 164 R N 1.452 121.920 120.500 -0.053 0.000 2.421 164 R HA 0.231 4.571 4.340 0.000 0.000 0.305 164 R C -1.147 175.126 176.300 -0.045 0.000 1.039 164 R CA -0.024 56.048 56.100 -0.047 0.000 1.003 164 R CB 0.216 30.493 30.300 -0.038 0.000 0.959 164 R HN 0.408 nan 8.270 nan 0.000 0.427 165 V N 3.312 123.196 119.914 -0.050 0.000 2.823 165 V HA 0.392 4.512 4.120 0.000 0.000 0.312 165 V C -0.415 175.654 176.094 -0.042 0.000 1.072 165 V CA -0.792 61.481 62.300 -0.046 0.000 0.937 165 V CB 2.463 34.251 31.823 -0.060 0.000 1.013 165 V HN 0.797 nan 8.190 nan 0.000 0.430 166 T N 2.527 117.061 114.554 -0.033 0.000 3.077 166 T HA 0.255 4.605 4.350 0.000 0.000 0.359 166 T C -0.545 174.136 174.700 -0.032 0.000 1.108 166 T CA -0.201 61.879 62.100 -0.034 0.000 1.170 166 T CB 1.194 70.046 68.868 -0.027 0.000 1.045 166 T HN 0.559 nan 8.240 nan 0.000 0.505 167 V N 5.593 125.483 119.914 -0.039 0.000 2.572 167 V HA 0.476 4.596 4.120 0.000 0.000 0.291 167 V C -0.016 176.054 176.094 -0.041 0.000 1.039 167 V CA 0.139 62.417 62.300 -0.036 0.000 1.055 167 V CB 0.359 32.158 31.823 -0.041 0.000 0.969 167 V HN 0.775 nan 8.190 nan 0.000 0.482 168 M N 4.762 124.342 119.600 -0.033 0.000 2.753 168 M HA 0.446 4.926 4.480 0.000 0.000 0.299 168 M C 0.813 177.090 176.300 -0.039 0.000 1.219 168 M CA -0.659 54.619 55.300 -0.036 0.000 0.900 168 M CB 0.764 33.349 32.600 -0.025 0.000 1.628 168 M HN 0.709 nan 8.290 nan 0.000 0.502 169 N N 0.849 119.524 118.700 -0.041 0.000 2.716 169 N HA -0.135 4.605 4.740 0.000 0.000 0.250 169 N C -1.640 173.841 175.510 -0.049 0.000 1.033 169 N CA 0.215 53.240 53.050 -0.040 0.000 0.727 169 N CB -0.652 37.820 38.487 -0.025 0.000 0.950 169 N HN 0.339 nan 8.380 nan 0.000 0.541 170 L N 0.542 121.724 121.223 -0.069 0.000 2.326 170 L HA 0.296 4.636 4.340 0.000 0.000 0.278 170 L C 1.136 177.958 176.870 -0.081 0.000 1.092 170 L CA 0.086 54.883 54.840 -0.073 0.000 0.810 170 L CB 1.007 43.014 42.059 -0.086 0.000 1.153 170 L HN 0.334 nan 8.230 nan 0.000 0.439 171 E N 1.607 121.770 120.200 -0.063 0.000 2.360 171 E HA 0.136 4.486 4.350 0.000 0.000 0.269 171 E C -0.773 175.784 176.600 -0.071 0.000 1.022 171 E CA -0.480 55.887 56.400 -0.055 0.000 0.887 171 E CB 1.124 30.802 29.700 -0.037 0.000 0.990 171 E HN 0.362 nan 8.360 nan 0.000 0.426 172 V N 6.925 126.797 119.914 -0.071 0.000 2.153 172 V HA -0.037 4.083 4.120 0.000 0.000 0.250 172 V C 1.526 177.599 176.094 -0.036 0.000 1.334 172 V CA -0.182 62.073 62.300 -0.076 0.000 1.249 172 V CB -0.024 31.754 31.823 -0.074 0.000 1.371 172 V HN 0.663 nan 8.190 nan 0.000 0.498 173 V N 1.285 121.176 119.914 -0.039 0.000 2.252 173 V HA -0.247 3.873 4.120 0.000 0.000 0.255 173 V C 0.953 177.040 176.094 -0.010 0.000 1.071 173 V CA 2.533 64.818 62.300 -0.026 0.000 1.050 173 V CB -0.354 31.448 31.823 -0.035 0.000 0.654 173 V HN 1.045 nan 8.190 nan 0.000 0.448 174 D N -2.440 117.956 120.400 -0.007 0.000 2.728 174 D HA 0.284 4.924 4.640 0.000 0.000 0.249 174 D C -1.816 174.495 176.300 0.017 0.000 1.225 174 D CA 0.001 54.006 54.000 0.009 0.000 0.748 174 D CB 2.422 43.226 40.800 0.007 0.000 1.326 174 D HN 0.083 nan 8.370 nan 0.000 0.426 175 V N 2.479 122.412 119.914 0.032 0.000 2.525 175 V HA 0.551 4.671 4.120 0.000 0.000 0.299 175 V C -0.996 175.120 176.094 0.037 0.000 1.034 175 V CA -0.566 61.760 62.300 0.045 0.000 0.863 175 V CB 1.278 33.148 31.823 0.077 0.000 0.999 175 V HN 0.541 nan 8.190 nan 0.000 0.423 176 I N 9.679 130.268 120.570 0.032 0.000 2.377 176 I HA 0.376 4.546 4.170 0.000 0.000 0.282 176 I C -1.253 174.880 176.117 0.025 0.000 1.091 176 I CA -1.831 59.485 61.300 0.026 0.000 1.207 176 I CB 1.857 39.869 38.000 0.020 0.000 1.429 176 I HN 0.538 nan 8.210 nan 0.000 0.491 177 P HA -0.185 nan 4.420 nan 0.000 0.227 177 P C 0.795 178.102 177.300 0.012 0.000 1.145 177 P CA 1.205 64.316 63.100 0.019 0.000 0.769 177 P CB 0.430 32.140 31.700 0.016 0.000 0.769 178 E N 1.121 121.328 120.200 0.012 0.000 2.017 178 E HA -0.161 4.189 4.350 0.000 0.000 0.193 178 E C 1.134 177.738 176.600 0.006 0.000 0.997 178 E CA 1.451 57.855 56.400 0.008 0.000 0.804 178 E CB -0.737 28.969 29.700 0.009 0.000 0.757 178 E HN 0.339 nan 8.360 nan 0.000 0.448 179 E N 0.008 120.214 120.200 0.010 0.000 2.585 179 E HA 0.252 4.602 4.350 0.000 0.000 0.206 179 E C -0.599 176.009 176.600 0.013 0.000 1.007 179 E CA -0.158 56.247 56.400 0.008 0.000 1.028 179 E CB 0.076 29.783 29.700 0.012 0.000 1.087 179 E HN 0.146 nan 8.360 nan 0.000 0.455 180 N N 0.045 118.754 118.700 0.014 0.000 2.778 180 N HA -0.194 4.546 4.740 0.000 0.000 0.249 180 N C -0.360 175.176 175.510 0.045 0.000 1.069 180 N CA 0.411 53.476 53.050 0.025 0.000 0.831 180 N CB -0.966 37.526 38.487 0.007 0.000 1.142 180 N HN 0.185 nan 8.380 nan 0.000 0.573 181 L N 0.552 121.798 121.223 0.038 0.000 2.479 181 L HA 0.330 4.670 4.340 0.000 0.000 0.270 181 L C 0.469 177.366 176.870 0.044 0.000 1.236 181 L CA 0.666 55.529 54.840 0.039 0.000 0.823 181 L CB 0.150 42.225 42.059 0.026 0.000 1.098 181 L HN 0.255 nan 8.230 nan 0.000 0.500 182 L N 1.603 122.846 121.223 0.033 0.000 2.588 182 L HA 0.509 4.849 4.340 0.000 0.000 0.263 182 L C -1.753 175.113 176.870 -0.007 0.000 0.935 182 L CA -0.284 54.571 54.840 0.024 0.000 0.891 182 L CB 1.615 43.696 42.059 0.037 0.000 1.318 182 L HN 0.234 nan 8.230 nan 0.000 0.409 183 L N 5.705 126.917 121.223 -0.017 0.000 2.305 183 L HA 0.755 5.095 4.340 0.000 0.000 0.284 183 L C -0.344 176.494 176.870 -0.054 0.000 1.013 183 L CA -0.356 54.465 54.840 -0.033 0.000 0.819 183 L CB 1.777 43.821 42.059 -0.026 0.000 1.227 183 L HN 0.395 nan 8.230 nan 0.000 0.417 184 V N 1.803 121.678 119.914 -0.065 0.000 2.994 184 V HA 0.456 4.576 4.120 0.000 0.000 0.318 184 V C 0.994 177.048 176.094 -0.067 0.000 1.085 184 V CA -1.197 61.055 62.300 -0.080 0.000 0.998 184 V CB 1.638 33.402 31.823 -0.098 0.000 1.063 184 V HN 0.473 nan 8.190 nan 0.000 0.447 185 K N 2.058 122.419 120.400 -0.066 0.000 2.965 185 K HA 0.095 4.415 4.320 0.000 0.000 0.248 185 K C 0.890 177.457 176.600 -0.055 0.000 0.874 185 K CA 0.916 57.169 56.287 -0.056 0.000 1.063 185 K CB -1.204 31.266 32.500 -0.050 0.000 0.923 185 K HN 1.172 nan 8.250 nan 0.000 0.461 186 G N 0.221 108.986 108.800 -0.057 0.000 3.149 186 G HA2 -0.032 3.928 3.960 0.000 0.000 0.685 186 G HA3 -0.032 3.928 3.960 0.000 0.000 0.685 186 G C -0.201 174.669 174.900 -0.050 0.000 1.589 186 G CA 0.158 45.226 45.100 -0.054 0.000 1.187 186 G HN 0.982 nan 8.290 nan 0.000 0.604 187 A N -0.870 121.921 122.820 -0.049 0.000 2.974 187 A HA 0.339 4.659 4.320 0.000 0.000 0.272 187 A C 0.516 178.070 177.584 -0.050 0.000 1.343 187 A CA 0.912 52.921 52.037 -0.046 0.000 0.729 187 A CB -1.609 17.367 19.000 -0.040 0.000 1.087 187 A HN 2.601 nan 8.150 nan 0.000 0.398 188 V N 3.568 123.449 119.914 -0.054 0.000 2.495 188 V HA 0.813 4.933 4.120 0.000 0.000 0.298 188 V C -1.895 174.163 176.094 -0.059 0.000 1.031 188 V CA -1.465 60.800 62.300 -0.059 0.000 0.871 188 V CB 1.741 33.526 31.823 -0.063 0.000 0.988 188 V HN 0.773 nan 8.190 nan 0.000 0.432 189 P HA 0.268 nan 4.420 nan 0.000 0.267 189 P C 0.244 177.502 177.300 -0.070 0.000 1.195 189 P CA 1.521 64.580 63.100 -0.068 0.000 0.773 189 P CB 0.309 31.968 31.700 -0.068 0.000 0.837 190 G N 1.692 110.447 108.800 -0.075 0.000 2.699 190 G HA2 -0.054 3.906 3.960 0.000 0.000 0.686 190 G HA3 -0.054 3.906 3.960 0.000 0.000 0.686 190 G C -3.118 171.743 174.900 -0.065 0.000 1.301 190 G CA -0.561 44.495 45.100 -0.072 0.000 0.816 190 G HN 0.640 nan 8.290 nan 0.000 0.595 191 P HA 0.292 nan 4.420 nan 0.000 0.281 191 P C -0.153 177.118 177.300 -0.048 0.000 1.281 191 P CA -0.775 62.294 63.100 -0.052 0.000 0.811 191 P CB 0.870 32.541 31.700 -0.049 0.000 1.154 192 N N -1.017 117.660 118.700 -0.040 0.000 2.518 192 N HA 0.332 5.072 4.740 0.000 0.000 0.266 192 N C 0.974 176.464 175.510 -0.034 0.000 1.196 192 N CA 0.382 53.411 53.050 -0.034 0.000 0.947 192 N CB -0.069 38.403 38.487 -0.026 0.000 1.098 192 N HN 0.777 nan 8.380 nan 0.000 0.450 193 G N 0.599 109.379 108.800 -0.034 0.000 2.143 193 G HA2 -0.196 3.764 3.960 0.000 0.000 0.249 193 G HA3 -0.196 3.764 3.960 0.000 0.000 0.249 193 G C 0.234 175.100 174.900 -0.057 0.000 0.981 193 G CA -0.106 44.973 45.100 -0.034 0.000 0.665 193 G HN 0.841 nan 8.290 nan 0.000 0.528 194 G N -0.612 108.144 108.800 -0.072 0.000 2.388 194 G HA2 0.702 4.662 3.960 0.000 0.000 0.330 194 G HA3 0.702 4.662 3.960 0.000 0.000 0.330 194 G C 0.049 174.868 174.900 -0.134 0.000 1.142 194 G CA -0.402 44.643 45.100 -0.092 0.000 0.908 194 G HN 1.004 nan 8.290 nan 0.000 0.473 195 L N 2.208 123.330 121.223 -0.168 0.000 2.506 195 L HA 0.522 4.862 4.340 0.000 0.000 0.281 195 L C 0.025 176.794 176.870 -0.168 0.000 1.228 195 L CA 0.052 54.751 54.840 -0.236 0.000 0.850 195 L CB 1.240 43.162 42.059 -0.228 0.000 1.110 195 L HN 0.652 nan 8.230 nan 0.000 0.496 196 V N 7.033 126.842 119.914 -0.175 0.000 2.781 196 V HA 0.349 4.469 4.120 0.000 0.000 0.289 196 V C -0.648 175.395 176.094 -0.085 0.000 1.275 196 V CA -0.552 61.682 62.300 -0.110 0.000 0.936 196 V CB 1.520 33.287 31.823 -0.093 0.000 1.074 196 V HN 0.934 nan 8.190 nan 0.000 0.444 197 I N 5.536 126.071 120.570 -0.058 0.000 2.396 197 I HA 0.815 4.985 4.170 0.000 0.000 0.292 197 I C -0.748 175.355 176.117 -0.023 0.000 0.999 197 I CA -0.387 60.901 61.300 -0.020 0.000 1.310 197 I CB 1.786 39.785 38.000 -0.002 0.000 1.404 197 I HN 0.356 nan 8.210 nan 0.000 0.496 198 V N 6.800 126.713 119.914 -0.002 0.000 2.435 198 V HA 0.585 4.705 4.120 0.000 0.000 0.290 198 V C 0.253 176.352 176.094 0.009 0.000 1.030 198 V CA -0.516 61.750 62.300 -0.056 0.000 0.881 198 V CB 1.293 33.036 31.823 -0.134 0.000 0.983 198 V HN 0.854 nan 8.190 nan 0.000 0.445 199 R N 2.100 122.577 120.500 -0.038 0.000 2.905 199 R HA 0.535 4.875 4.340 0.000 0.000 0.260 199 R C -0.821 175.489 176.300 0.018 0.000 1.086 199 R CA -1.036 55.084 56.100 0.035 0.000 0.978 199 R CB 1.535 31.831 30.300 -0.007 0.000 1.215 199 R HN 0.763 nan 8.270 nan 0.000 0.480 200 E N 1.296 121.552 120.200 0.093 0.000 2.316 200 E HA 0.037 4.387 4.350 0.000 0.000 0.275 200 E C -0.212 176.400 176.600 0.020 0.000 1.029 200 E CA -0.088 56.368 56.400 0.094 0.000 0.871 200 E CB 1.097 30.864 29.700 0.112 0.000 1.022 200 E HN 0.468 nan 8.360 nan 0.000 0.418 201 T N 2.215 116.768 114.554 -0.003 0.000 2.652 201 T HA 0.084 4.434 4.350 0.000 0.000 0.345 201 T C -0.139 174.564 174.700 0.005 0.000 1.051 201 T CA 0.111 62.205 62.100 -0.011 0.000 1.021 201 T CB 0.174 69.029 68.868 -0.020 0.000 1.141 201 T HN 0.484 nan 8.240 nan 0.000 0.518 202 K N 0.424 120.825 120.400 0.002 0.000 3.301 202 K HA 0.266 4.586 4.320 0.000 0.000 0.170 202 K C 0.250 176.853 176.600 0.006 0.000 1.061 202 K CA -0.451 55.841 56.287 0.009 0.000 0.807 202 K CB 0.946 33.452 32.500 0.009 0.000 0.889 202 K HN 0.423 nan 8.250 nan 0.000 0.564 203 K N -0.369 120.034 120.400 0.006 0.000 2.190 203 K HA 0.282 4.602 4.320 0.000 0.000 0.202 203 K C 1.251 177.856 176.600 0.008 0.000 1.045 203 K CA 1.172 57.462 56.287 0.004 0.000 0.976 203 K CB 0.213 32.714 32.500 0.001 0.000 0.849 203 K HN 0.079 nan 8.250 nan 0.000 0.468 204 A N -0.246 122.580 122.820 0.011 0.000 1.921 204 A HA 0.779 5.099 4.320 0.000 0.000 0.202 204 A C 0.476 178.070 177.584 0.016 0.000 1.721 204 A CA 0.492 52.536 52.037 0.013 0.000 1.025 204 A CB 0.301 19.309 19.000 0.013 0.000 1.060 204 A HN 0.577 nan 8.150 nan 0.000 0.535 205 A N 0.000 122.832 122.820 0.019 0.000 2.254 205 A HA 0.000 4.320 4.320 0.000 0.000 0.244 205 A CA 0.000 nan 52.037 nan 0.000 0.836 205 A CB 0.000 19.000 19.000 0.000 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486