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 2fak_1_B DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT YFSPEGAVYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE SLTYDRLEFA TIRANEYQKI FKPQEIKDIL VKTGIT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.966 174.900 0.111 0.000 0.946 4 G CA 0.000 45.135 45.100 0.058 0.000 0.502 5 S N -0.610 115.159 115.700 0.116 0.000 2.425 5 S HA 0.007 4.477 4.470 0.000 0.000 0.225 5 S C 2.157 176.841 174.600 0.139 0.000 1.024 5 S CA 0.874 59.192 58.200 0.197 0.000 0.951 5 S CB -0.168 63.108 63.200 0.127 0.000 0.796 5 S HN 0.558 nan 8.310 nan 0.000 0.498 6 R N 1.832 122.359 120.500 0.045 0.000 2.198 6 R HA -0.227 4.113 4.340 0.000 0.000 0.258 6 R C 2.382 178.644 176.300 -0.064 0.000 1.173 6 R CA 1.572 57.672 56.100 -0.001 0.000 0.991 6 R CB -0.296 29.995 30.300 -0.016 0.000 0.879 6 R HN 0.329 nan 8.270 nan 0.000 0.460 7 R N -0.347 120.049 120.500 -0.174 0.000 2.103 7 R HA -0.194 4.146 4.340 0.000 0.000 0.242 7 R C 1.122 177.156 176.300 -0.443 0.000 1.142 7 R CA 2.077 57.933 56.100 -0.406 0.000 0.960 7 R CB -0.243 29.616 30.300 -0.734 0.000 0.858 7 R HN 0.375 nan 8.270 nan 0.000 0.439 8 Y N -0.229 120.066 120.300 -0.008 0.000 2.468 8 Y HA 0.181 4.731 4.550 0.000 0.000 0.268 8 Y C -0.076 175.817 175.900 -0.011 0.000 1.177 8 Y CA -0.692 57.403 58.100 -0.010 0.000 1.265 8 Y CB 0.000 38.455 38.460 -0.009 0.000 1.103 8 Y HN -0.014 nan 8.280 nan 0.000 0.522 9 D N 0.060 120.509 120.400 0.081 0.000 2.336 9 D HA 0.075 4.715 4.640 0.000 0.000 0.249 9 D C 0.795 177.108 176.300 0.022 0.000 1.213 9 D CA 0.239 54.270 54.000 0.051 0.000 0.870 9 D CB 1.296 42.116 40.800 0.032 0.000 1.076 9 D HN 0.066 nan 8.370 nan 0.000 0.483 10 S N 3.454 119.168 115.700 0.023 0.000 2.453 10 S HA -0.074 4.396 4.470 0.000 0.000 0.231 10 S C 0.364 174.959 174.600 -0.008 0.000 1.005 10 S CA 0.124 58.327 58.200 0.005 0.000 0.949 10 S CB -0.235 62.973 63.200 0.013 0.000 0.774 10 S HN 0.688 nan 8.310 nan 0.000 0.510 11 R N 0.869 121.369 120.500 0.001 0.000 2.983 11 R HA -0.114 4.226 4.340 0.000 0.000 0.272 11 R C 0.745 177.045 176.300 0.001 0.000 0.926 11 R CA 0.654 56.754 56.100 -0.000 0.000 0.667 11 R CB -2.636 27.664 30.300 0.001 0.000 1.540 11 R HN 0.612 nan 8.270 nan 0.000 0.467 12 T N -3.535 111.017 114.554 -0.002 0.000 3.051 12 T HA -0.098 4.252 4.350 0.000 0.000 0.269 12 T C 1.106 175.794 174.700 -0.020 0.000 1.127 12 T CA 1.185 63.285 62.100 -0.001 0.000 1.107 12 T CB -0.024 68.843 68.868 -0.002 0.000 0.898 12 T HN 0.619 nan 8.240 nan 0.000 0.517 13 T N -2.220 112.310 114.554 -0.040 0.000 2.942 13 T HA 0.635 4.985 4.350 0.000 0.000 0.289 13 T C -0.377 174.246 174.700 -0.130 0.000 1.044 13 T CA -0.721 61.322 62.100 -0.096 0.000 1.023 13 T CB 2.132 70.933 68.868 -0.111 0.000 1.123 13 T HN 0.266 nan 8.240 nan 0.000 0.512 14 Y N -1.118 119.068 120.300 -0.190 0.000 2.927 14 Y HA 0.109 4.659 4.550 0.000 0.000 0.464 14 Y C -1.044 174.731 175.900 -0.208 0.000 1.224 14 Y CA -0.344 57.671 58.100 -0.142 0.000 2.408 14 Y CB -1.047 37.364 38.460 -0.082 0.000 1.264 14 Y HN 0.850 nan 8.280 nan 0.000 0.636 15 F N 0.116 120.081 119.950 0.025 0.000 2.619 15 F HA 0.562 5.089 4.527 0.000 0.000 0.308 15 F C -0.164 175.570 175.800 -0.110 0.000 1.097 15 F CA -0.618 57.336 58.000 -0.077 0.000 0.953 15 F CB 1.910 40.877 39.000 -0.053 0.000 1.287 15 F HN 0.299 nan 8.300 nan 0.000 0.446 16 S N 1.452 117.081 115.700 -0.117 0.000 2.652 16 S HA 0.479 4.949 4.470 0.000 0.000 0.270 16 S C -2.267 172.316 174.600 -0.029 0.000 1.243 16 S CA -1.167 56.877 58.200 -0.260 0.000 0.999 16 S CB 1.706 64.502 63.200 -0.674 0.000 0.973 16 S HN 0.373 nan 8.310 nan 0.000 0.544 17 P HA -0.049 nan 4.420 nan 0.000 0.219 17 P C 0.538 177.814 177.300 -0.040 0.000 1.146 17 P CA 1.094 64.201 63.100 0.011 0.000 0.808 17 P CB 0.000 31.724 31.700 0.040 0.000 0.779 18 E N -1.957 118.208 120.200 -0.057 0.000 2.489 18 E HA 0.180 4.530 4.350 0.000 0.000 0.193 18 E C 1.647 178.180 176.600 -0.111 0.000 1.057 18 E CA 0.732 57.089 56.400 -0.071 0.000 0.866 18 E CB -0.784 28.883 29.700 -0.054 0.000 0.916 18 E HN 0.148 nan 8.360 nan 0.000 0.500 19 G N 0.382 109.098 108.800 -0.139 0.000 2.267 19 G HA2 -0.369 3.591 3.960 0.000 0.000 0.257 19 G HA3 -0.369 3.591 3.960 0.000 0.000 0.257 19 G C 0.796 175.686 174.900 -0.016 0.000 0.998 19 G CA 0.228 45.188 45.100 -0.232 0.000 0.620 19 G HN 0.623 nan 8.290 nan 0.000 0.529 20 A N -0.074 122.749 122.820 0.005 0.000 2.557 20 A HA 0.516 4.836 4.320 0.000 0.000 0.257 20 A C 1.736 179.325 177.584 0.009 0.000 1.148 20 A CA 0.943 52.985 52.037 0.009 0.000 0.850 20 A CB -0.194 18.814 19.000 0.014 0.000 1.089 20 A HN 1.274 nan 8.150 nan 0.000 0.525 21 V N -0.865 118.999 119.914 -0.082 0.000 4.188 21 V HA -0.154 3.966 4.120 0.000 0.000 0.261 21 V C 1.751 177.927 176.094 0.137 0.000 0.832 21 V CA 1.474 63.739 62.300 -0.058 0.000 0.828 21 V CB -1.232 30.492 31.823 -0.165 0.000 1.132 21 V HN 0.887 nan 8.190 nan 0.000 0.380 22 Y N -0.168 119.980 120.300 -0.253 0.000 2.065 22 Y HA -0.375 4.175 4.550 0.000 0.000 0.251 22 Y C 2.696 178.141 175.900 -0.759 0.000 1.258 22 Y CA 2.517 60.283 58.100 -0.557 0.000 1.070 22 Y CB -0.919 37.302 38.460 -0.399 0.000 0.880 22 Y HN 0.411 nan 8.280 nan 0.000 0.509 23 Q N -0.271 119.415 119.800 -0.191 0.000 2.096 23 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 23 Q C 2.577 178.534 176.000 -0.072 0.000 0.982 23 Q CA 1.626 57.368 55.803 -0.102 0.000 0.850 23 Q CB -0.961 27.772 28.738 -0.008 0.000 0.901 23 Q HN 0.474 nan 8.270 nan 0.000 0.422 24 V N 1.790 121.654 119.914 -0.083 0.000 2.295 24 V HA -0.238 3.882 4.120 0.000 0.000 0.246 24 V C 2.282 178.359 176.094 -0.027 0.000 1.049 24 V CA 1.847 64.126 62.300 -0.035 0.000 1.024 24 V CB -0.486 31.315 31.823 -0.036 0.000 0.648 24 V HN 0.326 nan 8.190 nan 0.000 0.447 25 E N -0.374 119.771 120.200 -0.092 0.000 2.085 25 E HA -0.215 4.135 4.350 0.000 0.000 0.194 25 E C 2.173 178.857 176.600 0.141 0.000 0.994 25 E CA 1.565 57.951 56.400 -0.024 0.000 0.801 25 E CB -0.461 29.186 29.700 -0.088 0.000 0.743 25 E HN 0.700 nan 8.360 nan 0.000 0.453 26 Y N 0.567 120.902 120.300 0.060 0.000 2.314 26 Y HA 0.058 4.608 4.550 0.000 0.000 0.293 26 Y C 2.449 178.370 175.900 0.035 0.000 1.129 26 Y CA 0.175 58.307 58.100 0.053 0.000 1.201 26 Y CB -1.252 37.245 38.460 0.062 0.000 0.999 26 Y HN 0.006 nan 8.280 nan 0.000 0.541 27 A N 0.217 123.140 122.820 0.171 0.000 1.902 27 A HA -0.122 4.198 4.320 0.000 0.000 0.217 27 A C 2.352 179.972 177.584 0.060 0.000 1.181 27 A CA 1.323 53.416 52.037 0.094 0.000 0.623 27 A CB -1.084 17.951 19.000 0.058 0.000 0.818 27 A HN 0.435 nan 8.150 nan 0.000 0.443 28 L N -0.847 120.408 121.223 0.053 0.000 2.046 28 L HA -0.196 4.144 4.340 0.000 0.000 0.208 28 L C 2.652 179.520 176.870 -0.003 0.000 1.077 28 L CA 1.719 56.569 54.840 0.016 0.000 0.747 28 L CB -0.411 41.658 42.059 0.018 0.000 0.896 28 L HN 0.507 nan 8.230 nan 0.000 0.432 29 E N -0.235 119.992 120.200 0.045 0.000 2.110 29 E HA -0.229 4.121 4.350 0.000 0.000 0.193 29 E C 2.265 178.854 176.600 -0.018 0.000 0.988 29 E CA 1.625 58.032 56.400 0.011 0.000 0.804 29 E CB -0.118 29.648 29.700 0.110 0.000 0.745 29 E HN 0.264 nan 8.360 nan 0.000 0.458 30 S N -0.652 115.090 115.700 0.069 0.000 2.355 30 S HA -0.065 4.405 4.470 0.000 0.000 0.222 30 S C 1.885 176.510 174.600 0.042 0.000 1.031 30 S CA 1.164 59.434 58.200 0.117 0.000 0.993 30 S CB -0.311 62.941 63.200 0.086 0.000 0.859 30 S HN 0.361 nan 8.310 nan 0.000 0.453 31 I N 2.712 123.270 120.570 -0.020 0.000 2.264 31 I HA -0.118 4.052 4.170 0.000 0.000 0.248 31 I C 2.634 178.690 176.117 -0.101 0.000 1.111 31 I CA 1.637 62.904 61.300 -0.055 0.000 1.382 31 I CB -1.836 36.124 38.000 -0.067 0.000 1.060 31 I HN 0.533 nan 8.210 nan 0.000 0.418 32 S N 0.144 115.731 115.700 -0.187 0.000 2.493 32 S HA -0.180 4.290 4.470 0.000 0.000 0.243 32 S C 1.571 175.968 174.600 -0.338 0.000 0.991 32 S CA 0.962 58.994 58.200 -0.279 0.000 0.957 32 S CB -0.643 62.342 63.200 -0.358 0.000 0.756 32 S HN 0.513 nan 8.310 nan 0.000 0.521 33 H N 0.624 119.681 119.070 -0.021 0.000 2.586 33 H HA 0.549 5.105 4.556 0.000 0.000 0.273 33 H C 1.078 176.390 175.328 -0.026 0.000 0.997 33 H CA 0.245 56.280 56.048 -0.022 0.000 1.177 33 H CB -0.179 29.572 29.762 -0.019 0.000 1.471 33 H HN 0.560 nan 8.280 nan 0.000 0.538 34 A N 1.015 123.857 122.820 0.037 0.000 2.332 34 A HA 0.464 4.784 4.320 0.000 0.000 0.258 34 A C 1.058 178.637 177.584 -0.009 0.000 1.087 34 A CA 0.165 52.206 52.037 0.008 0.000 0.802 34 A CB 0.026 19.012 19.000 -0.024 0.000 1.042 34 A HN 0.322 nan 8.150 nan 0.000 0.489 35 G N 0.691 109.484 108.800 -0.012 0.000 2.391 35 G HA2 0.391 4.351 3.960 0.000 0.000 0.234 35 G HA3 0.391 4.351 3.960 0.000 0.000 0.234 35 G C 0.253 175.133 174.900 -0.034 0.000 1.284 35 G CA 0.244 45.333 45.100 -0.018 0.000 0.873 35 G HN 0.777 nan 8.290 nan 0.000 0.549 36 T N 1.027 115.560 114.554 -0.035 0.000 2.901 36 T HA 0.487 4.837 4.350 0.000 0.000 0.301 36 T C 0.522 175.188 174.700 -0.058 0.000 1.012 36 T CA 0.611 62.681 62.100 -0.050 0.000 1.135 36 T CB 1.268 70.109 68.868 -0.045 0.000 0.936 36 T HN 0.917 nan 8.240 nan 0.000 0.539 37 A N 3.610 126.384 122.820 -0.077 0.000 2.371 37 A HA 0.794 5.114 4.320 0.000 0.000 0.311 37 A C -0.635 176.882 177.584 -0.111 0.000 1.068 37 A CA -0.770 51.213 52.037 -0.090 0.000 0.744 37 A CB 0.885 19.834 19.000 -0.086 0.000 1.239 37 A HN 0.829 nan 8.150 nan 0.000 0.435 38 I N 1.408 121.902 120.570 -0.125 0.000 2.569 38 I HA 0.630 4.800 4.170 0.000 0.000 0.296 38 I C 0.482 176.503 176.117 -0.159 0.000 1.028 38 I CA -0.698 60.520 61.300 -0.137 0.000 1.082 38 I CB 2.610 40.544 38.000 -0.110 0.000 1.264 38 I HN 0.745 nan 8.210 nan 0.000 0.429 39 G N 6.527 115.239 108.800 -0.146 0.000 2.683 39 G HA2 0.764 4.724 3.960 0.000 0.000 0.299 39 G HA3 0.764 4.724 3.960 0.000 0.000 0.299 39 G C -1.108 173.724 174.900 -0.113 0.000 1.432 39 G CA -0.287 44.738 45.100 -0.126 0.000 0.978 39 G HN 0.440 nan 8.290 nan 0.000 0.513 40 I N 2.846 123.358 120.570 -0.097 0.000 2.499 40 I HA 0.357 4.527 4.170 0.000 0.000 0.288 40 I C -0.195 175.910 176.117 -0.019 0.000 1.048 40 I CA -0.697 60.565 61.300 -0.063 0.000 1.062 40 I CB 2.423 40.417 38.000 -0.010 0.000 1.238 40 I HN 0.294 nan 8.210 nan 0.000 0.426 41 M N 6.285 125.889 119.600 0.006 0.000 2.129 41 M HA 0.655 5.135 4.480 0.000 0.000 0.348 41 M C -0.516 175.865 176.300 0.136 0.000 1.116 41 M CA -0.120 55.206 55.300 0.045 0.000 1.022 41 M CB 1.301 33.932 32.600 0.053 0.000 1.599 41 M HN 0.789 nan 8.290 nan 0.000 0.449 42 A N 3.146 125.984 122.820 0.030 0.000 2.378 42 A HA 0.604 4.924 4.320 0.000 0.000 0.293 42 A C 0.885 178.471 177.584 0.003 0.000 1.250 42 A CA 0.060 52.115 52.037 0.030 0.000 0.915 42 A CB 0.354 19.338 19.000 -0.027 0.000 1.402 42 A HN 0.926 nan 8.150 nan 0.000 0.502 43 S N -0.487 115.221 115.700 0.013 0.000 2.446 43 S HA -0.057 4.413 4.470 0.000 0.000 0.225 43 S C 0.435 175.077 174.600 0.070 0.000 1.016 43 S CA 1.128 59.367 58.200 0.065 0.000 0.943 43 S CB -0.210 63.025 63.200 0.058 0.000 0.786 43 S HN 0.749 nan 8.310 nan 0.000 0.508 44 D N 0.393 120.767 120.400 -0.044 0.000 2.538 44 D HA 0.490 5.130 4.640 0.000 0.000 0.231 44 D C 0.631 176.711 176.300 -0.368 0.000 1.229 44 D CA 0.025 53.996 54.000 -0.048 0.000 0.828 44 D CB 0.226 41.038 40.800 0.020 0.000 1.035 44 D HN 0.540 nan 8.370 nan 0.000 0.495 45 G N -0.252 108.020 108.800 -0.879 0.000 2.336 45 G HA2 0.319 4.279 3.960 0.000 0.000 0.300 45 G HA3 0.319 4.279 3.960 0.000 0.000 0.300 45 G C -1.807 172.744 174.900 -0.581 0.000 1.375 45 G CA -0.997 43.518 45.100 -0.976 0.000 0.885 45 G HN 0.071 nan 8.290 nan 0.000 0.599 46 I N -0.386 119.998 120.570 -0.310 0.000 2.740 46 I HA 0.683 4.853 4.170 0.000 0.000 0.303 46 I C -0.441 175.613 176.117 -0.105 0.000 1.044 46 I CA -1.225 59.999 61.300 -0.127 0.000 1.064 46 I CB 2.023 40.022 38.000 -0.003 0.000 1.249 46 I HN 0.311 nan 8.210 nan 0.000 0.433 47 V N 5.566 125.406 119.914 -0.123 0.000 2.531 47 V HA 0.469 4.589 4.120 0.000 0.000 0.301 47 V C -0.369 175.539 176.094 -0.310 0.000 1.034 47 V CA -0.490 61.675 62.300 -0.225 0.000 0.865 47 V CB 2.448 34.164 31.823 -0.179 0.000 0.995 47 V HN 0.450 nan 8.190 nan 0.000 0.424 48 L N 4.339 125.286 121.223 -0.461 0.000 2.325 48 L HA 0.888 5.228 4.340 0.000 0.000 0.281 48 L C -0.059 176.380 176.870 -0.718 0.000 1.004 48 L CA -0.432 54.151 54.840 -0.428 0.000 0.823 48 L CB 1.824 43.723 42.059 -0.268 0.000 1.236 48 L HN 0.772 nan 8.230 nan 0.000 0.415 49 A N 3.343 125.826 122.820 -0.561 0.000 2.393 49 A HA 0.953 5.273 4.320 0.000 0.000 0.306 49 A C -1.002 176.467 177.584 -0.191 0.000 1.050 49 A CA -0.377 51.358 52.037 -0.504 0.000 0.724 49 A CB 1.871 20.629 19.000 -0.403 0.000 1.248 49 A HN 0.732 nan 8.150 nan 0.000 0.424 50 A N 1.421 124.184 122.820 -0.095 0.000 2.515 50 A HA 0.740 5.060 4.320 0.000 0.000 0.298 50 A C -0.759 176.816 177.584 -0.015 0.000 1.059 50 A CA -0.452 51.551 52.037 -0.057 0.000 0.698 50 A CB 1.196 20.154 19.000 -0.070 0.000 1.289 50 A HN 0.850 nan 8.150 nan 0.000 0.404 51 E N 1.303 121.492 120.200 -0.018 0.000 2.146 51 E HA 0.335 4.685 4.350 0.000 0.000 0.282 51 E C -0.419 176.170 176.600 -0.019 0.000 0.989 51 E CA -0.563 55.830 56.400 -0.011 0.000 0.799 51 E CB 0.579 30.273 29.700 -0.010 0.000 1.088 51 E HN 0.542 nan 8.360 nan 0.000 0.397 52 R N 3.828 124.314 120.500 -0.022 0.000 2.399 52 R HA 0.037 4.377 4.340 0.000 0.000 0.324 52 R C 0.183 176.469 176.300 -0.023 0.000 1.030 52 R CA 0.096 56.180 56.100 -0.027 0.000 0.984 52 R CB 0.444 30.721 30.300 -0.038 0.000 0.961 52 R HN 0.328 nan 8.270 nan 0.000 0.433 53 K N 3.395 123.785 120.400 -0.016 0.000 2.368 53 K HA 0.064 4.384 4.320 0.000 0.000 0.282 53 K C -0.482 176.110 176.600 -0.014 0.000 1.035 53 K CA -0.218 56.062 56.287 -0.011 0.000 0.973 53 K CB 0.605 33.102 32.500 -0.004 0.000 0.957 53 K HN 0.318 nan 8.250 nan 0.000 0.474 54 V N 2.257 122.162 119.914 -0.016 0.000 3.673 54 V HA -0.293 3.828 4.120 0.000 0.000 0.521 54 V C -0.083 175.997 176.094 -0.023 0.000 0.682 54 V CA 1.292 63.581 62.300 -0.018 0.000 2.075 54 V CB -1.466 30.349 31.823 -0.014 0.000 2.486 54 V HN 1.154 nan 8.190 nan 0.000 0.514 55 T N 1.279 115.816 114.554 -0.028 0.000 2.681 55 T HA 0.901 5.251 4.350 0.000 0.000 0.296 55 T C -0.474 174.207 174.700 -0.032 0.000 1.157 55 T CA -0.154 61.924 62.100 -0.035 0.000 1.025 55 T CB 2.204 71.040 68.868 -0.054 0.000 1.441 55 T HN 1.918 nan 8.240 nan 0.000 0.504 56 S N -1.694 113.985 115.700 -0.036 0.000 2.588 56 S HA 0.497 4.967 4.470 0.000 0.000 0.269 56 S C 0.821 175.403 174.600 -0.031 0.000 1.157 56 S CA -0.057 58.127 58.200 -0.028 0.000 0.824 56 S CB 1.195 64.383 63.200 -0.019 0.000 1.126 56 S HN 0.794 nan 8.310 nan 0.000 0.464 57 T N 2.440 116.982 114.554 -0.021 0.000 2.746 57 T HA -0.035 4.315 4.350 0.000 0.000 0.267 57 T C 1.404 176.097 174.700 -0.012 0.000 1.039 57 T CA 1.308 63.399 62.100 -0.016 0.000 1.142 57 T CB -0.283 68.582 68.868 -0.006 0.000 0.866 57 T HN 0.389 nan 8.240 nan 0.000 0.444 58 L N 0.318 121.535 121.223 -0.010 0.000 2.554 58 L HA 0.324 4.664 4.340 0.000 0.000 0.226 58 L C 0.550 177.415 176.870 -0.009 0.000 1.137 58 L CA 0.149 54.985 54.840 -0.006 0.000 0.863 58 L CB -1.253 40.804 42.059 -0.004 0.000 0.985 58 L HN 0.255 nan 8.230 nan 0.000 0.451 59 L N 0.814 122.027 121.223 -0.017 0.000 2.418 59 L HA 0.097 4.437 4.340 0.000 0.000 0.274 59 L C 0.590 177.449 176.870 -0.018 0.000 1.135 59 L CA 0.032 54.861 54.840 -0.018 0.000 0.870 59 L CB 0.304 42.347 42.059 -0.027 0.000 1.154 59 L HN 0.063 nan 8.230 nan 0.000 0.462 60 E N 3.519 123.714 120.200 -0.008 0.000 1.881 60 E HA -0.026 4.324 4.350 0.000 0.000 0.264 60 E C 0.723 177.319 176.600 -0.007 0.000 1.243 60 E CA 0.620 57.019 56.400 -0.002 0.000 0.965 60 E CB 0.320 30.023 29.700 0.005 0.000 1.055 60 E HN 0.715 nan 8.360 nan 0.000 0.412 61 Q N 2.789 122.580 119.800 -0.015 0.000 2.172 61 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 61 Q C 0.120 176.121 176.000 0.003 0.000 0.964 61 Q CA 1.095 56.885 55.803 -0.023 0.000 0.855 61 Q CB 0.282 28.984 28.738 -0.060 0.000 0.918 61 Q HN 0.557 nan 8.270 nan 0.000 0.444 62 D N 0.829 121.241 120.400 0.020 0.000 2.408 62 D HA -0.029 4.611 4.640 0.000 0.000 0.248 62 D C 0.133 176.446 176.300 0.023 0.000 1.122 62 D CA 0.457 54.476 54.000 0.032 0.000 0.964 62 D CB -0.280 40.542 40.800 0.037 0.000 0.884 62 D HN 0.077 nan 8.370 nan 0.000 0.524 63 S N -1.031 114.668 115.700 -0.002 0.000 3.599 63 S HA -0.206 4.264 4.470 0.000 0.000 0.840 63 S C -0.312 174.264 174.600 -0.041 0.000 1.349 63 S CA 0.709 58.901 58.200 -0.013 0.000 0.947 63 S CB -0.079 63.110 63.200 -0.018 0.000 0.426 63 S HN 0.281 nan 8.310 nan 0.000 0.402 64 T N 2.897 117.414 114.554 -0.061 0.000 3.705 64 T HA 0.490 4.840 4.350 0.000 0.000 0.342 64 T C 0.070 174.686 174.700 -0.139 0.000 1.043 64 T CA -0.064 61.934 62.100 -0.170 0.000 1.071 64 T CB 1.307 70.028 68.868 -0.245 0.000 1.124 64 T HN 0.785 nan 8.240 nan 0.000 0.467 65 E N 1.165 121.276 120.200 -0.149 0.000 2.679 65 E HA 0.295 4.645 4.350 0.000 0.000 0.221 65 E C 0.734 177.360 176.600 0.045 0.000 0.928 65 E CA -0.471 55.938 56.400 0.015 0.000 1.296 65 E CB 0.505 30.219 29.700 0.024 0.000 1.235 65 E HN 0.375 nan 8.360 nan 0.000 0.622 66 K N 0.000 120.335 120.400 -0.109 0.000 2.544 66 K HA 0.260 4.580 4.320 0.000 0.000 0.213 66 K C -0.472 176.086 176.600 -0.070 0.000 1.392 66 K CA -0.235 56.036 56.287 -0.028 0.000 0.980 66 K CB 1.207 33.683 32.500 -0.040 0.000 1.177 66 K HN -0.071 nan 8.250 nan 0.000 0.570 67 L N 1.771 122.829 121.223 -0.276 0.000 2.319 67 L HA 0.400 4.740 4.340 0.000 0.000 0.281 67 L C -1.255 175.391 176.870 -0.373 0.000 1.005 67 L CA -0.549 54.166 54.840 -0.207 0.000 0.828 67 L CB 0.661 42.625 42.059 -0.159 0.000 1.227 67 L HN -0.001 nan 8.230 nan 0.000 0.415 68 Y N 1.840 122.141 120.300 0.001 0.000 2.462 68 Y HA 0.457 5.007 4.550 0.000 0.000 0.346 68 Y C 0.181 176.079 175.900 -0.004 0.000 0.976 68 Y CA -0.881 57.223 58.100 0.006 0.000 1.044 68 Y CB 2.074 40.544 38.460 0.015 0.000 1.230 68 Y HN 0.370 nan 8.280 nan 0.000 0.455 69 K N 3.170 123.667 120.400 0.162 0.000 2.276 69 K HA 0.351 4.671 4.320 0.000 0.000 0.285 69 K C -0.028 176.627 176.600 0.092 0.000 1.062 69 K CA -0.037 56.310 56.287 0.100 0.000 0.918 69 K CB 0.447 32.995 32.500 0.080 0.000 1.055 69 K HN 0.849 nan 8.250 nan 0.000 0.477 70 L N 2.788 124.048 121.223 0.062 0.000 2.221 70 L HA 0.150 4.490 4.340 0.000 0.000 0.202 70 L C 1.123 178.015 176.870 0.037 0.000 1.074 70 L CA 0.431 55.291 54.840 0.033 0.000 0.795 70 L CB 0.005 42.069 42.059 0.009 0.000 0.960 70 L HN 0.752 nan 8.230 nan 0.000 0.458 71 N N -1.770 116.959 118.700 0.048 0.000 3.278 71 N HA 0.076 4.816 4.740 0.000 0.000 0.307 71 N C -0.503 175.046 175.510 0.065 0.000 1.551 71 N CA -0.609 52.471 53.050 0.050 0.000 0.794 71 N CB 1.711 40.222 38.487 0.040 0.000 1.770 71 N HN -0.206 nan 8.380 nan 0.000 0.612 72 D N -0.012 120.431 120.400 0.072 0.000 2.348 72 D HA 0.082 4.722 4.640 0.000 0.000 0.211 72 D C 0.186 176.546 176.300 0.100 0.000 0.998 72 D CA 1.019 55.071 54.000 0.087 0.000 0.873 72 D CB 0.407 41.259 40.800 0.087 0.000 0.925 72 D HN 0.372 nan 8.370 nan 0.000 0.524 73 K N -0.395 120.066 120.400 0.101 0.000 2.438 73 K HA 0.307 4.627 4.320 0.000 0.000 0.206 73 K C 0.281 176.961 176.600 0.134 0.000 1.081 73 K CA 0.074 56.440 56.287 0.132 0.000 1.053 73 K CB 1.990 34.583 32.500 0.155 0.000 0.908 73 K HN -0.014 nan 8.250 nan 0.000 0.556 74 I N 0.839 121.469 120.570 0.101 0.000 2.647 74 I HA 0.532 4.702 4.170 0.000 0.000 0.295 74 I C -1.092 175.077 176.117 0.086 0.000 1.078 74 I CA -1.115 60.247 61.300 0.104 0.000 1.048 74 I CB 2.221 40.269 38.000 0.080 0.000 1.239 74 I HN -0.109 nan 8.210 nan 0.000 0.421 75 A N 4.580 127.454 122.820 0.090 0.000 2.587 75 A HA 0.917 5.237 4.320 0.000 0.000 0.293 75 A C -1.152 176.456 177.584 0.040 0.000 1.087 75 A CA -0.643 51.429 52.037 0.060 0.000 0.692 75 A CB 2.065 21.090 19.000 0.041 0.000 1.291 75 A HN 0.627 nan 8.150 nan 0.000 0.407 76 V N -2.114 117.805 119.914 0.009 0.000 2.914 76 V HA 0.978 5.098 4.120 0.000 0.000 0.314 76 V C 0.015 176.133 176.094 0.041 0.000 1.084 76 V CA -0.472 61.792 62.300 -0.058 0.000 0.963 76 V CB 1.359 33.023 31.823 -0.265 0.000 1.025 76 V HN 2.048 nan 8.190 nan 0.000 0.432 77 A N 2.481 125.316 122.820 0.025 0.000 2.318 77 A HA 0.858 5.178 4.320 0.000 0.000 0.324 77 A C -0.557 177.075 177.584 0.080 0.000 1.170 77 A CA -0.667 51.387 52.037 0.027 0.000 0.810 77 A CB 1.405 20.377 19.000 -0.047 0.000 1.198 77 A HN 1.215 nan 8.150 nan 0.000 0.484 78 V N 1.265 121.233 119.914 0.090 0.000 2.532 78 V HA 0.732 4.852 4.120 0.000 0.000 0.295 78 V C 0.416 176.464 176.094 -0.077 0.000 1.041 78 V CA -0.080 62.218 62.300 -0.003 0.000 0.926 78 V CB 1.510 33.391 31.823 0.098 0.000 0.992 78 V HN 1.228 nan 8.190 nan 0.000 0.457 79 A N 3.210 125.929 122.820 -0.168 0.000 2.457 79 A HA 0.927 5.247 4.320 0.000 0.000 0.283 79 A C 0.176 177.672 177.584 -0.147 0.000 1.166 79 A CA 0.266 52.227 52.037 -0.127 0.000 0.740 79 A CB 0.981 19.910 19.000 -0.117 0.000 1.181 79 A HN 1.751 nan 8.150 nan 0.000 0.446 80 G N 0.715 109.457 108.800 -0.098 0.000 2.247 80 G HA2 0.278 4.238 3.960 0.000 0.000 0.229 80 G HA3 0.278 4.238 3.960 0.000 0.000 0.229 80 G C -1.239 173.628 174.900 -0.056 0.000 1.345 80 G CA -0.970 44.082 45.100 -0.081 0.000 1.100 80 G HN 0.804 nan 8.290 nan 0.000 0.473 81 L N 2.531 123.725 121.223 -0.048 0.000 2.565 81 L HA 0.203 4.543 4.340 0.000 0.000 0.275 81 L C 2.245 179.099 176.870 -0.026 0.000 1.137 81 L CA 1.163 55.989 54.840 -0.024 0.000 0.915 81 L CB -0.539 41.513 42.059 -0.011 0.000 1.232 81 L HN 0.776 nan 8.230 nan 0.000 0.473 82 T N 2.521 117.074 114.554 -0.002 0.000 2.665 82 T HA -0.241 4.109 4.350 0.000 0.000 0.268 82 T C 1.917 176.618 174.700 0.002 0.000 1.035 82 T CA 1.789 63.901 62.100 0.020 0.000 1.151 82 T CB 0.151 69.057 68.868 0.063 0.000 0.862 82 T HN 0.736 nan 8.240 nan 0.000 0.438 83 A N 2.007 124.834 122.820 0.011 0.000 1.883 83 A HA -0.196 4.124 4.320 0.000 0.000 0.217 83 A C 2.126 179.725 177.584 0.025 0.000 1.186 83 A CA 2.036 54.082 52.037 0.014 0.000 0.624 83 A CB -0.818 18.192 19.000 0.017 0.000 0.822 83 A HN 0.383 nan 8.150 nan 0.000 0.444 84 D N -0.052 120.372 120.400 0.040 0.000 2.117 84 D HA -0.046 4.594 4.640 0.000 0.000 0.197 84 D C 2.257 178.603 176.300 0.076 0.000 0.987 84 D CA 1.602 55.679 54.000 0.129 0.000 0.829 84 D CB -0.477 40.411 40.800 0.147 0.000 0.961 84 D HN 0.425 nan 8.370 nan 0.000 0.460 85 A N 1.070 123.874 122.820 -0.028 0.000 1.883 85 A HA -0.240 4.080 4.320 0.000 0.000 0.217 85 A C 2.040 179.590 177.584 -0.057 0.000 1.186 85 A CA 1.623 53.626 52.037 -0.057 0.000 0.624 85 A CB -0.611 18.312 19.000 -0.129 0.000 0.822 85 A HN 0.207 nan 8.150 nan 0.000 0.444 86 E N -0.470 119.654 120.200 -0.127 0.000 2.118 86 E HA -0.181 4.170 4.350 0.000 0.000 0.195 86 E C 1.910 178.461 176.600 -0.083 0.000 0.992 86 E CA 1.065 57.363 56.400 -0.171 0.000 0.804 86 E CB -0.270 29.357 29.700 -0.121 0.000 0.741 86 E HN 0.555 nan 8.360 nan 0.000 0.458 87 I N 1.038 121.597 120.570 -0.019 0.000 2.179 87 I HA -0.265 3.905 4.170 0.000 0.000 0.242 87 I C 2.452 178.534 176.117 -0.058 0.000 1.088 87 I CA 1.294 62.600 61.300 0.009 0.000 1.357 87 I CB -1.000 37.073 38.000 0.122 0.000 1.051 87 I HN 0.166 nan 8.210 nan 0.000 0.409 88 L N -0.006 121.144 121.223 -0.121 0.000 2.056 88 L HA -0.195 4.145 4.340 0.000 0.000 0.207 88 L C 2.608 179.399 176.870 -0.133 0.000 1.078 88 L CA 0.958 55.695 54.840 -0.172 0.000 0.749 88 L CB -0.481 41.489 42.059 -0.149 0.000 0.901 88 L HN 0.145 nan 8.230 nan 0.000 0.433 89 I N 0.463 120.962 120.570 -0.119 0.000 2.151 89 I HA -0.348 3.822 4.170 0.000 0.000 0.243 89 I C 2.327 178.380 176.117 -0.108 0.000 1.080 89 I CA 2.042 63.240 61.300 -0.169 0.000 1.339 89 I CB -1.036 36.816 38.000 -0.248 0.000 1.039 89 I HN 0.434 nan 8.210 nan 0.000 0.409 90 N N 0.945 119.598 118.700 -0.079 0.000 2.084 90 N HA -0.206 4.534 4.740 0.000 0.000 0.190 90 N C 1.899 177.396 175.510 -0.021 0.000 1.030 90 N CA 2.646 55.675 53.050 -0.036 0.000 0.849 90 N CB -0.189 38.287 38.487 -0.019 0.000 1.012 90 N HN 0.455 nan 8.380 nan 0.000 0.423 91 T N -2.536 112.000 114.554 -0.030 0.000 2.867 91 T HA 0.028 4.378 4.350 0.000 0.000 0.268 91 T C 1.901 176.598 174.700 -0.005 0.000 1.057 91 T CA 1.200 63.293 62.100 -0.011 0.000 1.136 91 T CB -0.692 68.161 68.868 -0.025 0.000 0.874 91 T HN 0.261 nan 8.240 nan 0.000 0.466 92 A N 2.239 125.032 122.820 -0.045 0.000 1.877 92 A HA -0.028 4.292 4.320 0.000 0.000 0.216 92 A C 2.608 180.201 177.584 0.015 0.000 1.186 92 A CA 1.458 53.475 52.037 -0.034 0.000 0.620 92 A CB -0.702 18.230 19.000 -0.113 0.000 0.822 92 A HN 0.582 nan 8.150 nan 0.000 0.443 93 R N -0.732 119.766 120.500 -0.002 0.000 2.127 93 R HA -0.076 4.264 4.340 0.000 0.000 0.238 93 R C 1.910 178.231 176.300 0.035 0.000 1.134 93 R CA 1.557 57.667 56.100 0.015 0.000 0.975 93 R CB -0.486 29.821 30.300 0.012 0.000 0.865 93 R HN 0.579 nan 8.270 nan 0.000 0.447 94 I N -0.779 119.819 120.570 0.046 0.000 2.286 94 I HA -0.233 3.937 4.170 0.000 0.000 0.245 94 I C 2.432 178.605 176.117 0.094 0.000 1.104 94 I CA 1.158 62.494 61.300 0.059 0.000 1.397 94 I CB -0.243 37.791 38.000 0.056 0.000 1.072 94 I HN 0.156 nan 8.210 nan 0.000 0.417 95 H N 1.287 120.363 119.070 0.011 0.000 2.352 95 H HA -0.162 4.394 4.556 0.000 0.000 0.299 95 H C 2.132 177.499 175.328 0.064 0.000 1.097 95 H CA 1.724 57.790 56.048 0.030 0.000 1.311 95 H CB -0.091 29.669 29.762 -0.002 0.000 1.377 95 H HN 0.301 nan 8.280 nan 0.000 0.504 96 A N 0.393 123.201 122.820 -0.019 0.000 1.908 96 A HA -0.196 4.124 4.320 0.000 0.000 0.218 96 A C 2.279 179.868 177.584 0.009 0.000 1.181 96 A CA 1.732 53.737 52.037 -0.053 0.000 0.627 96 A CB -0.360 18.631 19.000 -0.015 0.000 0.818 96 A HN 0.495 nan 8.150 nan 0.000 0.445 97 Q N -0.004 119.809 119.800 0.022 0.000 2.172 97 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 97 Q C 1.661 177.673 176.000 0.019 0.000 0.964 97 Q CA 1.112 56.933 55.803 0.030 0.000 0.855 97 Q CB -0.502 28.252 28.738 0.027 0.000 0.918 97 Q HN 0.667 nan 8.270 nan 0.000 0.444 98 N N 0.115 118.820 118.700 0.009 0.000 2.142 98 N HA -0.156 4.584 4.740 0.000 0.000 0.186 98 N C 1.685 177.169 175.510 -0.043 0.000 1.023 98 N CA 0.880 53.921 53.050 -0.014 0.000 0.852 98 N CB -0.446 38.052 38.487 0.018 0.000 0.998 98 N HN 0.309 nan 8.380 nan 0.000 0.424 99 Y N 1.388 121.601 120.300 -0.145 0.000 2.145 99 Y HA -0.168 4.382 4.550 0.000 0.000 0.286 99 Y C 2.312 178.220 175.900 0.013 0.000 1.145 99 Y CA 1.083 59.144 58.100 -0.065 0.000 1.148 99 Y CB -0.391 37.987 38.460 -0.137 0.000 0.981 99 Y HN -0.032 nan 8.280 nan 0.000 0.507 100 L N 1.206 122.538 121.223 0.182 0.000 2.012 100 L HA -0.215 4.125 4.340 0.000 0.000 0.210 100 L C 2.367 179.237 176.870 0.000 0.000 1.073 100 L CA 2.209 57.122 54.840 0.122 0.000 0.748 100 L CB -0.999 41.119 42.059 0.098 0.000 0.891 100 L HN 0.236 nan 8.230 nan 0.000 0.431 101 K N -1.668 118.708 120.400 -0.039 0.000 2.147 101 K HA -0.146 4.174 4.320 0.000 0.000 0.205 101 K C 1.763 178.266 176.600 -0.161 0.000 1.049 101 K CA 1.777 58.018 56.287 -0.076 0.000 0.936 101 K CB -0.069 32.392 32.500 -0.064 0.000 0.722 101 K HN 0.445 nan 8.250 nan 0.000 0.446 102 T N -0.570 113.811 114.554 -0.289 0.000 2.851 102 T HA -0.060 4.290 4.350 0.000 0.000 0.262 102 T C 0.875 175.191 174.700 -0.640 0.000 1.043 102 T CA 1.094 62.875 62.100 -0.533 0.000 1.140 102 T CB -0.114 68.259 68.868 -0.826 0.000 0.872 102 T HN 0.253 nan 8.240 nan 0.000 0.446 103 Y N 0.374 120.499 120.300 -0.291 0.000 2.445 103 Y HA 0.405 4.955 4.550 0.000 0.000 0.247 103 Y C 0.962 176.788 175.900 -0.123 0.000 1.129 103 Y CA -1.069 56.882 58.100 -0.248 0.000 1.251 103 Y CB 0.011 38.216 38.460 -0.425 0.000 1.176 103 Y HN 0.024 nan 8.280 nan 0.000 0.522 104 N N 2.116 120.833 118.700 0.027 0.000 2.738 104 N HA -0.212 4.528 4.740 0.000 0.000 0.249 104 N C -0.924 174.638 175.510 0.087 0.000 1.047 104 N CA 1.207 54.283 53.050 0.045 0.000 0.707 104 N CB -1.003 37.497 38.487 0.023 0.000 0.937 104 N HN 0.580 nan 8.380 nan 0.000 0.545 105 E N -0.481 119.806 120.200 0.145 0.000 2.392 105 E HA 0.217 4.567 4.350 0.000 0.000 0.279 105 E C -1.325 175.426 176.600 0.253 0.000 0.964 105 E CA -0.819 55.686 56.400 0.173 0.000 0.777 105 E CB 1.345 31.154 29.700 0.181 0.000 1.249 105 E HN 0.018 nan 8.360 nan 0.000 0.449 106 D N 1.700 122.197 120.400 0.162 0.000 2.382 106 D HA 0.121 4.761 4.640 0.000 0.000 0.245 106 D C 0.071 176.384 176.300 0.021 0.000 1.120 106 D CA 0.041 54.109 54.000 0.113 0.000 0.890 106 D CB 1.015 41.853 40.800 0.064 0.000 1.201 106 D HN 0.363 nan 8.370 nan 0.000 0.433 107 I N 2.749 123.225 120.570 -0.155 0.000 2.668 107 I HA 0.016 4.186 4.170 0.000 0.000 0.285 107 I C -2.120 173.735 176.117 -0.437 0.000 1.168 107 I CA -1.333 59.538 61.300 -0.715 0.000 1.424 107 I CB 0.641 38.226 38.000 -0.690 0.000 1.377 107 I HN 0.006 nan 8.210 nan 0.000 0.560 108 P HA -0.049 nan 4.420 nan 0.000 0.265 108 P C 0.925 178.096 177.300 -0.215 0.000 1.193 108 P CA -0.167 62.795 63.100 -0.230 0.000 0.765 108 P CB 0.726 32.316 31.700 -0.183 0.000 0.823 109 V N 3.318 123.161 119.914 -0.119 0.000 2.278 109 V HA -0.294 3.827 4.120 0.000 0.000 0.251 109 V C 2.153 178.061 176.094 -0.310 0.000 1.062 109 V CA 2.212 64.439 62.300 -0.121 0.000 1.038 109 V CB -0.988 30.867 31.823 0.054 0.000 0.646 109 V HN 0.707 nan 8.190 nan 0.000 0.447 110 E N -0.052 119.965 120.200 -0.305 0.000 2.077 110 E HA -0.205 4.145 4.350 0.000 0.000 0.193 110 E C 2.251 178.560 176.600 -0.486 0.000 0.989 110 E CA 1.516 57.578 56.400 -0.564 0.000 0.800 110 E CB -0.161 29.355 29.700 -0.307 0.000 0.746 110 E HN 0.622 nan 8.360 nan 0.000 0.452 111 I N 1.242 121.634 120.570 -0.296 0.000 2.194 111 I HA -0.310 3.860 4.170 0.000 0.000 0.246 111 I C 2.678 178.668 176.117 -0.212 0.000 1.093 111 I CA 0.958 62.128 61.300 -0.217 0.000 1.355 111 I CB -0.235 37.645 38.000 -0.200 0.000 1.046 111 I HN 0.282 nan 8.210 nan 0.000 0.413 112 L N 0.109 121.177 121.223 -0.258 0.000 2.093 112 L HA -0.161 4.179 4.340 0.000 0.000 0.208 112 L C 2.455 179.094 176.870 -0.384 0.000 1.085 112 L CA 1.139 55.872 54.840 -0.178 0.000 0.755 112 L CB -0.026 41.934 42.059 -0.166 0.000 0.904 112 L HN -0.034 nan 8.230 nan 0.000 0.435 113 V N 0.096 119.595 119.914 -0.691 0.000 2.427 113 V HA -0.252 3.868 4.120 0.000 0.000 0.248 113 V C 2.698 178.249 176.094 -0.905 0.000 1.051 113 V CA 2.017 63.682 62.300 -1.059 0.000 1.048 113 V CB -0.793 30.097 31.823 -1.555 0.000 0.666 113 V HN 0.504 nan 8.190 nan 0.000 0.456 114 R N 0.159 120.150 120.500 -0.850 0.000 2.092 114 R HA -0.199 4.141 4.340 0.000 0.000 0.231 114 R C 2.441 178.559 176.300 -0.303 0.000 1.119 114 R CA 1.739 57.480 56.100 -0.599 0.000 0.970 114 R CB -0.148 29.955 30.300 -0.329 0.000 0.864 114 R HN 0.382 nan 8.270 nan 0.000 0.440 115 R N 0.827 121.146 120.500 -0.300 0.000 2.070 115 R HA -0.069 4.271 4.340 0.000 0.000 0.232 115 R C 2.302 178.464 176.300 -0.230 0.000 1.138 115 R CA 1.572 57.498 56.100 -0.290 0.000 0.936 115 R CB -0.877 29.111 30.300 -0.520 0.000 0.839 115 R HN 0.278 nan 8.270 nan 0.000 0.429 116 L N 0.085 121.168 121.223 -0.233 0.000 2.043 116 L HA -0.223 4.117 4.340 0.000 0.000 0.212 116 L C 2.175 178.996 176.870 -0.083 0.000 1.075 116 L CA 1.913 56.660 54.840 -0.155 0.000 0.752 116 L CB -0.312 41.668 42.059 -0.131 0.000 0.891 116 L HN 0.333 nan 8.230 nan 0.000 0.432 117 S N -0.621 115.024 115.700 -0.092 0.000 2.382 117 S HA -0.183 4.287 4.470 0.000 0.000 0.228 117 S C 1.452 176.079 174.600 0.045 0.000 1.027 117 S CA 1.214 59.428 58.200 0.023 0.000 0.991 117 S CB -0.266 62.973 63.200 0.064 0.000 0.823 117 S HN 0.467 nan 8.310 nan 0.000 0.469 118 D N 1.419 121.821 120.400 0.002 0.000 2.144 118 D HA 0.002 4.642 4.640 0.000 0.000 0.199 118 D C 1.801 178.136 176.300 0.059 0.000 0.984 118 D CA 0.719 54.738 54.000 0.032 0.000 0.834 118 D CB -0.262 40.537 40.800 -0.002 0.000 0.955 118 D HN 0.354 nan 8.370 nan 0.000 0.465 119 I N 0.794 121.384 120.570 0.032 0.000 2.226 119 I HA -0.256 3.914 4.170 0.000 0.000 0.245 119 I C 2.283 178.512 176.117 0.187 0.000 1.100 119 I CA 1.092 62.450 61.300 0.096 0.000 1.374 119 I CB -0.066 37.937 38.000 0.005 0.000 1.057 119 I HN -0.063 nan 8.210 nan 0.000 0.413 120 K N 0.207 120.663 120.400 0.093 0.000 2.026 120 K HA -0.244 4.076 4.320 0.000 0.000 0.208 120 K C 2.202 178.918 176.600 0.194 0.000 1.048 120 K CA 1.214 57.592 56.287 0.151 0.000 0.929 120 K CB -0.284 32.273 32.500 0.093 0.000 0.713 120 K HN 0.232 nan 8.250 nan 0.000 0.439 121 Q N 0.783 120.659 119.800 0.127 0.000 2.197 121 Q HA -0.161 4.179 4.340 0.000 0.000 0.207 121 Q C 1.961 177.987 176.000 0.043 0.000 0.984 121 Q CA 2.006 57.860 55.803 0.086 0.000 0.869 121 Q CB -0.347 28.437 28.738 0.078 0.000 0.906 121 Q HN 0.433 nan 8.270 nan 0.000 0.426 122 G N -0.524 108.320 108.800 0.074 0.000 2.421 122 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 122 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 122 G C 0.864 175.553 174.900 -0.352 0.000 1.171 122 G CA 0.693 45.718 45.100 -0.124 0.000 0.775 122 G HN 0.415 nan 8.290 nan 0.000 0.543 123 Y N 1.160 121.381 120.300 -0.131 0.000 2.716 123 Y HA 0.054 4.604 4.550 0.000 0.000 0.302 123 Y C 2.776 178.589 175.900 -0.144 0.000 1.160 123 Y CA 1.119 59.150 58.100 -0.116 0.000 1.362 123 Y CB -0.118 38.350 38.460 0.014 0.000 0.988 123 Y HN 0.131 nan 8.280 nan 0.000 0.546 124 T N -1.810 112.710 114.554 -0.058 0.000 3.015 124 T HA -0.029 4.321 4.350 0.000 0.000 0.250 124 T C 1.675 176.273 174.700 -0.170 0.000 1.057 124 T CA 0.581 62.630 62.100 -0.086 0.000 1.066 124 T CB 0.274 69.117 68.868 -0.042 0.000 0.959 124 T HN 0.328 nan 8.240 nan 0.000 0.488 125 Q N -0.023 119.632 119.800 -0.242 0.000 2.316 125 Q HA 0.121 4.461 4.340 0.000 0.000 0.235 125 Q C -0.303 175.637 176.000 -0.100 0.000 0.863 125 Q CA 0.018 55.721 55.803 -0.166 0.000 0.939 125 Q CB 0.606 29.313 28.738 -0.051 0.000 1.108 125 Q HN 0.737 nan 8.270 nan 0.000 0.522 126 H N -5.256 113.768 119.070 -0.076 0.000 2.981 126 H HA 0.592 5.148 4.556 0.000 0.000 0.327 126 H C 0.355 175.604 175.328 -0.133 0.000 1.342 126 H CA -0.296 55.700 56.048 -0.086 0.000 1.123 126 H CB 0.877 30.596 29.762 -0.072 0.000 1.851 126 H HN 0.014 nan 8.280 nan 0.000 0.531 127 G N -0.774 108.062 108.800 0.060 0.000 2.234 127 G HA2 0.007 3.967 3.960 0.000 0.000 0.235 127 G HA3 0.007 3.967 3.960 0.000 0.000 0.235 127 G C 1.325 176.188 174.900 -0.061 0.000 0.997 127 G CA 0.789 45.869 45.100 -0.033 0.000 0.623 127 G HN 2.025 nan 8.290 nan 0.000 0.514 128 G N -0.296 108.471 108.800 -0.056 0.000 2.258 128 G HA2 -0.181 3.779 3.960 0.000 0.000 0.274 128 G HA3 -0.181 3.779 3.960 0.000 0.000 0.274 128 G C 0.308 175.188 174.900 -0.033 0.000 1.021 128 G CA 1.108 46.186 45.100 -0.036 0.000 0.798 128 G HN 1.408 nan 8.290 nan 0.000 0.507 129 L N -0.740 120.452 121.223 -0.051 0.000 2.322 129 L HA 0.633 4.973 4.340 0.000 0.000 0.269 129 L C 1.278 178.163 176.870 0.025 0.000 1.012 129 L CA -1.503 53.332 54.840 -0.008 0.000 0.815 129 L CB 1.297 43.363 42.059 0.011 0.000 1.295 129 L HN 0.409 nan 8.230 nan 0.000 0.438 130 R N 0.683 121.186 120.500 0.004 0.000 2.641 130 R HA 0.405 4.745 4.340 0.000 0.000 0.269 130 R C -2.620 173.649 176.300 -0.051 0.000 1.074 130 R CA -1.304 54.786 56.100 -0.017 0.000 1.133 130 R CB -0.270 30.007 30.300 -0.039 0.000 1.029 130 R HN 0.215 nan 8.270 nan 0.000 0.488 131 P HA 0.080 nan 4.420 nan 0.000 0.274 131 P C -0.965 176.232 177.300 -0.171 0.000 1.256 131 P CA -0.351 62.729 63.100 -0.034 0.000 0.795 131 P CB 0.315 32.044 31.700 0.049 0.000 1.038 132 F N -0.483 119.380 119.950 -0.146 0.000 2.427 132 F HA 0.363 4.890 4.527 0.000 0.000 0.352 132 F C 1.694 177.429 175.800 -0.109 0.000 1.100 132 F CA 0.078 57.983 58.000 -0.158 0.000 1.191 132 F CB 0.035 38.913 39.000 -0.204 0.000 1.128 132 F HN 0.247 nan 8.300 nan 0.000 0.533 133 G N 3.178 112.012 108.800 0.056 0.000 3.316 133 G HA2 0.441 4.401 3.960 0.000 0.000 0.255 133 G HA3 0.441 4.401 3.960 0.000 0.000 0.255 133 G C -0.807 174.064 174.900 -0.047 0.000 0.880 133 G CA -0.096 45.009 45.100 0.009 0.000 1.956 133 G HN 0.420 nan 8.290 nan 0.000 0.634 134 V N -0.141 119.719 119.914 -0.090 0.000 2.841 134 V HA 0.656 4.776 4.120 0.000 0.000 0.310 134 V C -0.284 175.612 176.094 -0.331 0.000 1.090 134 V CA -0.782 61.346 62.300 -0.286 0.000 0.930 134 V CB 2.330 33.866 31.823 -0.478 0.000 1.014 134 V HN 0.282 nan 8.190 nan 0.000 0.425 135 S N 2.695 118.150 115.700 -0.410 0.000 2.532 135 S HA 0.807 5.277 4.470 0.000 0.000 0.299 135 S C -1.175 173.194 174.600 -0.386 0.000 1.105 135 S CA -0.334 57.704 58.200 -0.270 0.000 1.018 135 S CB 1.054 64.173 63.200 -0.135 0.000 1.021 135 S HN 0.467 nan 8.310 nan 0.000 0.483 136 F N 2.193 122.075 119.950 -0.113 0.000 2.538 136 F HA 0.631 5.158 4.527 0.000 0.000 0.325 136 F C 0.052 175.707 175.800 -0.241 0.000 1.066 136 F CA -0.905 56.920 58.000 -0.291 0.000 0.946 136 F CB 1.341 39.948 39.000 -0.654 0.000 1.199 136 F HN 0.288 nan 8.300 nan 0.000 0.473 137 I N 2.810 123.354 120.570 -0.043 0.000 2.410 137 I HA 0.256 4.426 4.170 0.000 0.000 0.286 137 I C -1.366 174.725 176.117 -0.044 0.000 1.009 137 I CA -0.727 60.584 61.300 0.018 0.000 1.111 137 I CB 1.253 39.243 38.000 -0.017 0.000 1.262 137 I HN 0.441 nan 8.210 nan 0.000 0.443 138 Y N 4.939 125.330 120.300 0.151 0.000 2.330 138 Y HA 0.662 5.212 4.550 0.000 0.000 0.336 138 Y C 0.415 176.393 175.900 0.131 0.000 1.036 138 Y CA -0.894 57.277 58.100 0.117 0.000 1.125 138 Y CB 1.597 40.129 38.460 0.120 0.000 1.194 138 Y HN 0.535 nan 8.280 nan 0.000 0.469 139 A N 2.481 125.438 122.820 0.228 0.000 2.311 139 A HA 0.872 5.192 4.320 0.000 0.000 0.306 139 A C -0.026 177.677 177.584 0.198 0.000 1.189 139 A CA -0.072 52.071 52.037 0.177 0.000 0.791 139 A CB 0.473 19.526 19.000 0.088 0.000 1.172 139 A HN 0.918 nan 8.150 nan 0.000 0.481 140 G N -0.019 108.920 108.800 0.233 0.000 2.682 140 G HA2 0.579 4.539 3.960 0.000 0.000 0.290 140 G HA3 0.579 4.539 3.960 0.000 0.000 0.290 140 G C -2.027 173.033 174.900 0.266 0.000 1.425 140 G CA -0.492 44.744 45.100 0.226 0.000 0.807 140 G HN 1.100 nan 8.290 nan 0.000 0.482 141 Y N 0.919 121.264 120.300 0.075 0.000 2.470 141 Y HA 0.578 5.128 4.550 0.000 0.000 0.341 141 Y C -1.526 174.354 175.900 -0.033 0.000 1.021 141 Y CA -0.953 57.129 58.100 -0.029 0.000 1.025 141 Y CB 2.231 40.600 38.460 -0.152 0.000 1.266 141 Y HN 0.889 nan 8.280 nan 0.000 0.448 142 D N 2.243 122.181 120.400 -0.769 0.000 2.596 142 D HA 0.176 4.816 4.640 0.000 0.000 0.234 142 D C -0.545 175.333 176.300 -0.703 0.000 1.181 142 D CA -0.674 53.047 54.000 -0.465 0.000 0.856 142 D CB 1.173 41.862 40.800 -0.185 0.000 1.498 142 D HN 0.481 nan 8.370 nan 0.000 0.446 143 D N 0.078 120.291 120.400 -0.312 0.000 2.358 143 D HA -0.118 4.522 4.640 0.000 0.000 0.241 143 D C 0.742 176.914 176.300 -0.214 0.000 1.094 143 D CA 0.052 53.928 54.000 -0.207 0.000 0.907 143 D CB 0.053 40.826 40.800 -0.046 0.000 0.893 143 D HN 0.498 nan 8.370 nan 0.000 0.528 144 R N -0.472 119.867 120.500 -0.267 0.000 2.476 144 R HA 0.319 4.659 4.340 0.000 0.000 0.276 144 R C 0.459 176.461 176.300 -0.496 0.000 0.941 144 R CA 0.074 55.960 56.100 -0.358 0.000 1.088 144 R CB 0.610 30.682 30.300 -0.381 0.000 1.216 144 R HN 0.207 nan 8.270 nan 0.000 0.533 145 G N -0.636 107.980 108.800 -0.308 0.000 2.896 145 G HA2 0.172 4.132 3.960 0.000 0.000 0.247 145 G HA3 0.172 4.132 3.960 0.000 0.000 0.247 145 G C -1.469 173.199 174.900 -0.386 0.000 1.187 145 G CA -0.688 44.090 45.100 -0.536 0.000 0.837 145 G HN 0.051 nan 8.290 nan 0.000 0.559 146 Y N 1.430 121.816 120.300 0.143 0.000 2.610 146 Y HA 0.424 4.974 4.550 0.000 0.000 0.332 146 Y C 1.030 176.964 175.900 0.056 0.000 1.201 146 Y CA 0.651 58.858 58.100 0.178 0.000 1.465 146 Y CB 0.500 39.078 38.460 0.197 0.000 1.283 146 Y HN 0.264 nan 8.280 nan 0.000 0.563 147 Q N 1.966 121.878 119.800 0.186 0.000 2.456 147 Q HA 0.698 5.038 4.340 0.000 0.000 0.283 147 Q C -1.878 174.109 176.000 -0.022 0.000 1.084 147 Q CA -1.239 54.560 55.803 -0.008 0.000 0.801 147 Q CB 2.920 31.647 28.738 -0.018 0.000 1.434 147 Q HN 0.510 nan 8.270 nan 0.000 0.419 148 L N 1.667 122.749 121.223 -0.236 0.000 2.438 148 L HA 0.557 4.897 4.340 0.000 0.000 0.270 148 L C -1.981 174.771 176.870 -0.196 0.000 0.972 148 L CA -0.166 54.631 54.840 -0.071 0.000 0.831 148 L CB 1.377 43.441 42.059 0.009 0.000 1.273 148 L HN 0.599 nan 8.230 nan 0.000 0.405 149 Y N 1.608 122.076 120.300 0.281 0.000 2.662 149 Y HA 0.831 5.381 4.550 0.000 0.000 0.335 149 Y C 0.094 176.292 175.900 0.496 0.000 1.066 149 Y CA -0.813 57.506 58.100 0.365 0.000 1.116 149 Y CB 2.580 41.141 38.460 0.167 0.000 1.308 149 Y HN 0.436 nan 8.280 nan 0.000 0.502 150 T N 1.150 116.146 114.554 0.737 0.000 3.041 150 T HA 0.576 4.926 4.350 0.000 0.000 0.321 150 T C -1.613 173.418 174.700 0.552 0.000 1.184 150 T CA -0.837 61.592 62.100 0.550 0.000 1.050 150 T CB 0.841 69.913 68.868 0.340 0.000 1.159 150 T HN 0.714 nan 8.240 nan 0.000 0.469 151 S N 2.929 118.925 115.700 0.494 0.000 2.546 151 S HA 0.863 5.333 4.470 0.000 0.000 0.274 151 S C -0.845 173.905 174.600 0.250 0.000 1.121 151 S CA -0.995 57.453 58.200 0.414 0.000 0.887 151 S CB 1.690 65.192 63.200 0.504 0.000 1.094 151 S HN 0.873 nan 8.310 nan 0.000 0.474 152 N N -0.073 118.734 118.700 0.179 0.000 2.629 152 N HA 0.658 5.398 4.740 0.000 0.000 0.279 152 N C -2.765 172.795 175.510 0.083 0.000 1.344 152 N CA -2.185 50.917 53.050 0.087 0.000 0.789 152 N CB 0.203 38.730 38.487 0.066 0.000 1.508 152 N HN 0.229 nan 8.380 nan 0.000 0.516 153 P HA -0.263 nan 4.420 nan 0.000 0.218 153 P C 0.928 178.277 177.300 0.082 0.000 1.147 153 P CA 2.025 65.167 63.100 0.070 0.000 0.827 153 P CB 0.010 31.739 31.700 0.049 0.000 0.778 154 S N -2.281 113.462 115.700 0.071 0.000 2.428 154 S HA 0.096 4.566 4.470 0.000 0.000 0.230 154 S C 1.744 176.394 174.600 0.084 0.000 1.014 154 S CA 0.974 59.212 58.200 0.063 0.000 0.957 154 S CB -1.170 62.062 63.200 0.053 0.000 0.784 154 S HN 0.306 nan 8.310 nan 0.000 0.499 155 G N 1.205 110.073 108.800 0.113 0.000 2.148 155 G HA2 -0.226 3.735 3.960 0.000 0.000 0.203 155 G HA3 -0.226 3.735 3.960 0.000 0.000 0.203 155 G C -0.207 174.794 174.900 0.168 0.000 0.993 155 G CA -0.010 45.170 45.100 0.134 0.000 0.661 155 G HN 0.689 nan 8.290 nan 0.000 0.518 156 N N -0.052 118.740 118.700 0.153 0.000 2.509 156 N HA 0.645 5.385 4.740 0.000 0.000 0.287 156 N C -0.267 175.387 175.510 0.239 0.000 1.121 156 N CA -0.536 52.595 53.050 0.135 0.000 0.977 156 N CB 0.656 39.191 38.487 0.079 0.000 1.167 156 N HN 0.504 nan 8.380 nan 0.000 0.476 157 Y N -0.554 119.800 120.300 0.091 0.000 2.553 157 Y HA 0.639 5.189 4.550 0.000 0.000 0.347 157 Y C -1.255 174.734 175.900 0.149 0.000 1.019 157 Y CA -0.849 57.334 58.100 0.139 0.000 1.032 157 Y CB 1.266 39.759 38.460 0.054 0.000 1.284 157 Y HN 0.373 nan 8.280 nan 0.000 0.466 158 T N -0.261 114.520 114.554 0.377 0.000 2.868 158 T HA 0.748 5.098 4.350 0.000 0.000 0.306 158 T C -0.295 174.518 174.700 0.189 0.000 1.224 158 T CA -0.540 61.648 62.100 0.147 0.000 1.012 158 T CB 1.389 70.260 68.868 0.005 0.000 1.221 158 T HN 1.231 nan 8.240 nan 0.000 0.499 159 G N -0.435 108.213 108.800 -0.253 0.000 2.389 159 G HA2 0.632 4.592 3.960 0.000 0.000 0.317 159 G HA3 0.632 4.592 3.960 0.000 0.000 0.317 159 G C -1.757 172.690 174.900 -0.756 0.000 1.137 159 G CA -0.883 43.963 45.100 -0.424 0.000 0.870 159 G HN 0.652 nan 8.290 nan 0.000 0.496 160 W N -0.408 120.772 121.300 -0.200 0.000 3.047 160 W HA 0.538 5.198 4.660 -0.000 0.000 0.341 160 W C 0.806 177.210 176.519 -0.191 0.000 1.225 160 W CA -0.855 56.393 57.345 -0.161 0.000 1.150 160 W CB 2.028 31.412 29.460 -0.127 0.000 1.470 160 W HN 0.455 nan 8.180 nan 0.000 0.578 161 K N 0.846 121.261 120.400 0.025 0.000 2.335 161 K HA 0.576 4.896 4.320 0.000 0.000 0.195 161 K C 0.133 176.509 176.600 -0.373 0.000 1.058 161 K CA 0.518 56.695 56.287 -0.183 0.000 0.988 161 K CB 0.860 33.190 32.500 -0.284 0.000 0.880 161 K HN 0.313 nan 8.250 nan 0.000 0.513 162 A N 1.219 123.873 122.820 -0.277 0.000 2.577 162 A HA 0.683 5.003 4.320 0.000 0.000 0.297 162 A C -1.637 175.836 177.584 -0.185 0.000 1.060 162 A CA -0.614 51.259 52.037 -0.274 0.000 0.697 162 A CB 1.237 19.969 19.000 -0.446 0.000 1.281 162 A HN 0.142 nan 8.150 nan 0.000 0.402 163 I N 0.658 121.085 120.570 -0.238 0.000 2.961 163 I HA 0.650 4.820 4.170 0.000 0.000 0.303 163 I C -0.867 175.063 176.117 -0.312 0.000 1.505 163 I CA -0.167 60.885 61.300 -0.412 0.000 0.964 163 I CB 2.312 39.814 38.000 -0.831 0.000 1.348 163 I HN 1.143 nan 8.210 nan 0.000 0.508 164 S N 3.842 119.343 115.700 -0.332 0.000 2.595 164 S HA 0.910 5.380 4.470 0.000 0.000 0.281 164 S C -1.039 173.427 174.600 -0.223 0.000 1.117 164 S CA -0.509 57.556 58.200 -0.225 0.000 0.873 164 S CB 1.834 64.934 63.200 -0.167 0.000 1.108 164 S HN 0.974 nan 8.310 nan 0.000 0.477 165 V N -1.734 118.083 119.914 -0.161 0.000 3.078 165 V HA 1.028 5.148 4.120 0.000 0.000 0.311 165 V C 0.593 176.620 176.094 -0.111 0.000 1.138 165 V CA 0.141 62.358 62.300 -0.138 0.000 1.007 165 V CB 0.624 32.374 31.823 -0.122 0.000 1.045 165 V HN 2.380 nan 8.190 nan 0.000 0.432 166 G N 1.143 109.881 108.800 -0.103 0.000 2.475 166 G HA2 0.362 4.322 3.960 0.000 0.000 0.223 166 G HA3 0.362 4.322 3.960 0.000 0.000 0.223 166 G C 0.300 175.146 174.900 -0.090 0.000 1.201 166 G CA -0.111 44.935 45.100 -0.090 0.000 0.962 166 G HN 2.419 nan 8.290 nan 0.000 0.586 167 A N 0.199 122.977 122.820 -0.069 0.000 2.445 167 A HA 0.515 4.835 4.320 0.000 0.000 0.242 167 A C 1.193 178.743 177.584 -0.057 0.000 1.075 167 A CA 1.014 53.015 52.037 -0.060 0.000 0.777 167 A CB -0.278 18.707 19.000 -0.024 0.000 1.013 167 A HN 1.914 nan 8.150 nan 0.000 0.493 168 N N 0.970 119.638 118.700 -0.052 0.000 2.707 168 N HA -0.203 4.537 4.740 0.000 0.000 0.253 168 N C 0.952 176.429 175.510 -0.056 0.000 0.998 168 N CA 1.307 54.331 53.050 -0.044 0.000 0.751 168 N CB -1.792 36.678 38.487 -0.028 0.000 0.920 168 N HN 0.990 nan 8.380 nan 0.000 0.539 169 T N -4.569 109.942 114.554 -0.072 0.000 2.904 169 T HA -0.091 4.259 4.350 0.000 0.000 0.267 169 T C 1.853 176.506 174.700 -0.079 0.000 1.059 169 T CA 1.281 63.327 62.100 -0.091 0.000 1.137 169 T CB 0.006 68.806 68.868 -0.115 0.000 0.879 169 T HN 0.298 nan 8.240 nan 0.000 0.467 170 S N 1.705 117.369 115.700 -0.060 0.000 2.353 170 S HA -0.083 4.387 4.470 0.000 0.000 0.222 170 S C 2.460 177.039 174.600 -0.035 0.000 1.035 170 S CA 1.502 59.676 58.200 -0.043 0.000 1.025 170 S CB -0.987 62.195 63.200 -0.030 0.000 0.902 170 S HN 0.725 nan 8.310 nan 0.000 0.440 171 A N 1.514 124.315 122.820 -0.031 0.000 1.858 171 A HA 0.178 4.498 4.320 0.000 0.000 0.216 171 A C 2.515 180.083 177.584 -0.027 0.000 1.190 171 A CA 2.027 54.050 52.037 -0.022 0.000 0.617 171 A CB -1.562 17.427 19.000 -0.018 0.000 0.827 171 A HN 0.802 nan 8.150 nan 0.000 0.443 172 A N -1.271 121.525 122.820 -0.039 0.000 1.917 172 A HA -0.267 4.053 4.320 0.000 0.000 0.219 172 A C 2.153 179.705 177.584 -0.054 0.000 1.182 172 A CA 2.319 54.328 52.037 -0.047 0.000 0.633 172 A CB -0.559 18.402 19.000 -0.066 0.000 0.819 172 A HN 0.508 nan 8.150 nan 0.000 0.448 173 Q N -0.798 118.960 119.800 -0.069 0.000 2.119 173 Q HA -0.072 4.268 4.340 0.000 0.000 0.201 173 Q C 2.109 178.092 176.000 -0.028 0.000 0.972 173 Q CA 2.148 57.907 55.803 -0.073 0.000 0.847 173 Q CB -0.746 27.936 28.738 -0.094 0.000 0.903 173 Q HN 0.626 nan 8.270 nan 0.000 0.433 174 T N 0.369 114.913 114.554 -0.016 0.000 2.777 174 T HA -0.054 4.296 4.350 0.000 0.000 0.266 174 T C 1.648 176.354 174.700 0.011 0.000 1.040 174 T CA 1.029 63.131 62.100 0.003 0.000 1.141 174 T CB -0.180 68.689 68.868 0.002 0.000 0.868 174 T HN 0.212 nan 8.240 nan 0.000 0.444 175 L N 0.368 121.594 121.223 0.005 0.000 2.083 175 L HA -0.036 4.304 4.340 0.000 0.000 0.209 175 L C 2.367 179.255 176.870 0.029 0.000 1.083 175 L CA 1.056 55.904 54.840 0.014 0.000 0.752 175 L CB -0.503 41.561 42.059 0.007 0.000 0.899 175 L HN 0.265 nan 8.230 nan 0.000 0.433 176 L N -0.966 120.269 121.223 0.020 0.000 2.095 176 L HA -0.185 4.155 4.340 0.000 0.000 0.204 176 L C 2.598 179.518 176.870 0.084 0.000 1.080 176 L CA 1.000 55.865 54.840 0.042 0.000 0.759 176 L CB -0.421 41.630 42.059 -0.014 0.000 0.914 176 L HN 0.289 nan 8.230 nan 0.000 0.439 177 Q N -0.020 119.815 119.800 0.059 0.000 2.291 177 Q HA -0.242 4.099 4.340 0.000 0.000 0.206 177 Q C 2.243 178.297 176.000 0.090 0.000 0.976 177 Q CA 1.421 57.274 55.803 0.083 0.000 0.875 177 Q CB 0.037 28.810 28.738 0.059 0.000 0.927 177 Q HN 0.458 nan 8.270 nan 0.000 0.450 178 M N -0.502 119.140 119.600 0.069 0.000 2.193 178 M HA -0.091 4.389 4.480 0.000 0.000 0.265 178 M C 0.149 176.486 176.300 0.062 0.000 1.071 178 M CA 1.415 56.749 55.300 0.056 0.000 1.140 178 M CB 0.518 33.141 32.600 0.039 0.000 1.369 178 M HN 0.062 nan 8.290 nan 0.000 0.423 179 D N -0.886 119.561 120.400 0.079 0.000 2.431 179 D HA 0.061 4.701 4.640 0.000 0.000 0.213 179 D C -0.722 175.636 176.300 0.096 0.000 1.130 179 D CA -0.039 54.003 54.000 0.070 0.000 0.834 179 D CB 0.145 40.978 40.800 0.055 0.000 0.985 179 D HN 0.278 nan 8.370 nan 0.000 0.504 180 Y N 3.198 123.508 120.300 0.017 0.000 2.319 180 Y HA 0.210 4.760 4.550 0.000 0.000 0.328 180 Y C 0.078 175.989 175.900 0.019 0.000 1.133 180 Y CA -0.605 57.507 58.100 0.019 0.000 1.265 180 Y CB 0.606 39.081 38.460 0.026 0.000 1.218 180 Y HN -0.220 nan 8.280 nan 0.000 0.508 181 K N 3.698 123.620 120.400 -0.797 0.000 2.482 181 K HA 0.338 4.658 4.320 0.000 0.000 0.251 181 K C -0.501 175.646 176.600 -0.756 0.000 0.936 181 K CA -0.846 55.106 56.287 -0.558 0.000 0.791 181 K CB 1.887 34.232 32.500 -0.258 0.000 1.213 181 K HN 0.424 nan 8.250 nan 0.000 0.428 182 D N 2.223 122.360 120.400 -0.437 0.000 2.172 182 D HA -0.225 4.415 4.640 0.000 0.000 0.196 182 D C 0.801 177.014 176.300 -0.145 0.000 0.999 182 D CA 2.227 56.098 54.000 -0.215 0.000 0.856 182 D CB -0.092 40.681 40.800 -0.044 0.000 0.934 182 D HN 0.858 nan 8.370 nan 0.000 0.453 183 D N -1.013 119.305 120.400 -0.136 0.000 2.336 183 D HA -0.036 4.604 4.640 0.000 0.000 0.229 183 D C 0.868 177.120 176.300 -0.081 0.000 1.061 183 D CA -0.093 53.861 54.000 -0.076 0.000 0.875 183 D CB -0.339 40.429 40.800 -0.053 0.000 0.904 183 D HN 0.137 nan 8.370 nan 0.000 0.525 184 M N 0.188 119.703 119.600 -0.140 0.000 2.224 184 M HA -0.019 4.461 4.480 0.000 0.000 0.297 184 M C 0.697 176.976 176.300 -0.035 0.000 1.047 184 M CA 0.603 55.846 55.300 -0.096 0.000 1.125 184 M CB 0.431 32.961 32.600 -0.117 0.000 1.413 184 M HN -0.064 nan 8.290 nan 0.000 0.431 185 K N 0.653 121.044 120.400 -0.015 0.000 2.328 185 K HA 0.304 4.624 4.320 0.000 0.000 0.246 185 K C 0.355 176.960 176.600 0.008 0.000 0.955 185 K CA -0.460 55.826 56.287 -0.002 0.000 0.817 185 K CB 1.827 34.330 32.500 0.005 0.000 1.208 185 K HN 0.519 nan 8.250 nan 0.000 0.432 186 V N 2.497 122.411 119.914 -0.000 0.000 2.313 186 V HA -0.328 3.792 4.120 0.000 0.000 0.253 186 V C 1.210 177.336 176.094 0.053 0.000 1.070 186 V CA 2.585 64.891 62.300 0.010 0.000 1.057 186 V CB -0.443 31.384 31.823 0.006 0.000 0.653 186 V HN 0.746 nan 8.190 nan 0.000 0.450 187 D N -0.475 119.957 120.400 0.054 0.000 2.144 187 D HA -0.132 4.508 4.640 0.000 0.000 0.200 187 D C 1.846 178.182 176.300 0.059 0.000 0.978 187 D CA 1.203 55.243 54.000 0.067 0.000 0.833 187 D CB -0.306 40.525 40.800 0.052 0.000 0.961 187 D HN 0.474 nan 8.370 nan 0.000 0.470 188 D N 0.406 120.830 120.400 0.041 0.000 2.097 188 D HA -0.094 4.546 4.640 0.000 0.000 0.195 188 D C 2.095 178.429 176.300 0.057 0.000 0.989 188 D CA 1.391 55.412 54.000 0.034 0.000 0.827 188 D CB -0.561 40.245 40.800 0.010 0.000 0.966 188 D HN 0.170 nan 8.370 nan 0.000 0.456 189 A N 0.902 123.761 122.820 0.066 0.000 1.883 189 A HA -0.177 4.143 4.320 0.000 0.000 0.217 189 A C 2.397 180.042 177.584 0.102 0.000 1.186 189 A CA 1.117 53.207 52.037 0.088 0.000 0.624 189 A CB -0.880 18.164 19.000 0.074 0.000 0.822 189 A HN 0.209 nan 8.150 nan 0.000 0.444 190 I N -0.790 119.857 120.570 0.128 0.000 2.208 190 I HA -0.298 3.872 4.170 0.000 0.000 0.245 190 I C 2.617 178.846 176.117 0.187 0.000 1.097 190 I CA 2.002 63.441 61.300 0.232 0.000 1.363 190 I CB -0.355 37.792 38.000 0.245 0.000 1.051 190 I HN 0.548 nan 8.210 nan 0.000 0.413 191 E N 1.097 121.360 120.200 0.105 0.000 2.072 191 E HA -0.229 4.121 4.350 0.000 0.000 0.191 191 E C 2.401 179.044 176.600 0.072 0.000 0.985 191 E CA 0.916 57.357 56.400 0.067 0.000 0.801 191 E CB 0.015 29.741 29.700 0.044 0.000 0.750 191 E HN 0.434 nan 8.360 nan 0.000 0.452 192 L N 0.260 121.530 121.223 0.078 0.000 2.046 192 L HA -0.181 4.159 4.340 0.000 0.000 0.208 192 L C 2.459 179.373 176.870 0.073 0.000 1.077 192 L CA 1.352 56.235 54.840 0.072 0.000 0.747 192 L CB -0.412 41.701 42.059 0.089 0.000 0.896 192 L HN 0.243 nan 8.230 nan 0.000 0.432 193 A N 0.088 122.965 122.820 0.094 0.000 1.883 193 A HA -0.237 4.083 4.320 0.000 0.000 0.217 193 A C 2.138 179.792 177.584 0.117 0.000 1.186 193 A CA 1.753 53.843 52.037 0.089 0.000 0.624 193 A CB -0.814 18.242 19.000 0.093 0.000 0.822 193 A HN 0.483 nan 8.150 nan 0.000 0.444 194 L N -0.923 120.392 121.223 0.152 0.000 2.083 194 L HA -0.179 4.161 4.340 0.000 0.000 0.209 194 L C 2.572 179.472 176.870 0.051 0.000 1.083 194 L CA 1.211 56.109 54.840 0.096 0.000 0.752 194 L CB -0.464 41.610 42.059 0.025 0.000 0.899 194 L HN 0.267 nan 8.230 nan 0.000 0.433 195 K N -0.178 120.249 120.400 0.045 0.000 2.026 195 K HA -0.101 4.219 4.320 0.000 0.000 0.208 195 K C 2.109 178.724 176.600 0.026 0.000 1.048 195 K CA 1.768 58.073 56.287 0.030 0.000 0.929 195 K CB -0.846 31.672 32.500 0.030 0.000 0.713 195 K HN 0.300 nan 8.250 nan 0.000 0.439 196 T N 2.859 117.430 114.554 0.028 0.000 2.622 196 T HA -0.114 4.236 4.350 0.000 0.000 0.266 196 T C 2.140 176.845 174.700 0.009 0.000 1.047 196 T CA 1.236 63.344 62.100 0.014 0.000 1.159 196 T CB -0.406 68.465 68.868 0.006 0.000 0.863 196 T HN 0.084 nan 8.240 nan 0.000 0.422 197 L N 0.895 122.128 121.223 0.016 0.000 2.013 197 L HA -0.165 4.175 4.340 0.000 0.000 0.212 197 L C 2.930 179.807 176.870 0.012 0.000 1.073 197 L CA 1.363 56.210 54.840 0.013 0.000 0.753 197 L CB -0.798 41.279 42.059 0.030 0.000 0.890 197 L HN 0.297 nan 8.230 nan 0.000 0.432 198 S N -0.444 115.266 115.700 0.018 0.000 2.407 198 S HA -0.218 4.252 4.470 0.000 0.000 0.235 198 S C 1.854 176.459 174.600 0.008 0.000 1.036 198 S CA 1.571 59.779 58.200 0.013 0.000 1.013 198 S CB -0.058 63.151 63.200 0.014 0.000 0.820 198 S HN 0.378 nan 8.310 nan 0.000 0.476 199 K N 0.325 120.730 120.400 0.007 0.000 2.356 199 K HA 0.075 4.396 4.320 0.000 0.000 0.195 199 K C 1.096 177.697 176.600 0.001 0.000 1.037 199 K CA 0.689 56.979 56.287 0.005 0.000 1.014 199 K CB 0.401 32.904 32.500 0.005 0.000 0.815 199 K HN 0.547 nan 8.250 nan 0.000 0.507 203 D N 0.915 121.315 120.400 0.000 0.000 2.325 203 D HA 0.191 4.831 4.640 0.000 0.000 0.225 203 D C 1.061 177.361 176.300 0.000 0.000 1.096 203 D CA 0.308 54.309 54.000 0.002 0.000 0.844 203 D CB 0.667 41.470 40.800 0.006 0.000 0.925 203 D HN 0.286 nan 8.370 nan 0.000 0.513 204 S N 0.242 115.941 115.700 -0.001 0.000 2.836 204 S HA 0.251 4.721 4.470 0.000 0.000 0.164 204 S C 0.309 174.909 174.600 -0.001 0.000 0.714 204 S CA -0.228 57.970 58.200 -0.002 0.000 0.906 204 S CB 0.844 64.041 63.200 -0.005 0.000 0.702 204 S HN 0.080 nan 8.310 nan 0.000 0.571 205 L N 2.978 124.210 121.223 0.015 0.000 2.514 205 L HA 0.406 4.746 4.340 0.000 0.000 0.257 205 L C -0.298 176.590 176.870 0.031 0.000 1.101 205 L CA -0.075 54.775 54.840 0.016 0.000 0.911 205 L CB 0.657 42.725 42.059 0.015 0.000 1.162 205 L HN 0.514 nan 8.230 nan 0.000 0.477 206 T N -1.149 113.424 114.554 0.033 0.000 2.847 206 T HA 0.226 4.576 4.350 0.000 0.000 0.279 206 T C 1.229 175.979 174.700 0.083 0.000 0.984 206 T CA 0.223 62.373 62.100 0.084 0.000 0.988 206 T CB 0.606 69.518 68.868 0.072 0.000 1.040 206 T HN 0.450 nan 8.240 nan 0.000 0.528 207 Y N 0.665 120.957 120.300 -0.013 0.000 2.293 207 Y HA -0.007 4.543 4.550 0.000 0.000 0.291 207 Y C 1.778 177.679 175.900 0.002 0.000 1.137 207 Y CA 1.208 59.301 58.100 -0.011 0.000 1.202 207 Y CB -1.088 37.366 38.460 -0.011 0.000 0.990 207 Y HN 0.681 nan 8.280 nan 0.000 0.537 208 D N 0.851 120.664 120.400 -0.977 0.000 2.371 208 D HA -0.119 4.521 4.640 0.000 0.000 0.234 208 D C 0.868 176.988 176.300 -0.300 0.000 1.049 208 D CA 0.419 53.971 54.000 -0.746 0.000 0.907 208 D CB -0.304 40.050 40.800 -0.742 0.000 0.891 208 D HN 0.522 nan 8.370 nan 0.000 0.531 209 R N -0.431 119.959 120.500 -0.183 0.000 2.600 209 R HA 0.399 4.739 4.340 0.000 0.000 0.392 209 R C -0.232 176.042 176.300 -0.042 0.000 1.032 209 R CA -0.214 55.831 56.100 -0.092 0.000 1.139 209 R CB 0.956 31.216 30.300 -0.065 0.000 1.400 209 R HN 0.077 nan 8.270 nan 0.000 0.566 210 L N 0.296 121.502 121.223 -0.028 0.000 2.354 210 L HA 0.493 4.833 4.340 0.000 0.000 0.264 210 L C -0.479 176.420 176.870 0.049 0.000 1.008 210 L CA -0.838 54.021 54.840 0.032 0.000 0.819 210 L CB 2.503 44.604 42.059 0.070 0.000 1.339 210 L HN -0.041 nan 8.230 nan 0.000 0.420 211 E N 1.529 121.770 120.200 0.069 0.000 2.256 211 E HA 0.508 4.858 4.350 0.000 0.000 0.268 211 E C -1.759 174.894 176.600 0.089 0.000 0.877 211 E CA -0.519 55.908 56.400 0.047 0.000 0.757 211 E CB 3.177 32.856 29.700 -0.035 0.000 1.183 211 E HN 0.210 nan 8.360 nan 0.000 0.418 212 F N 1.160 121.007 119.950 -0.172 0.000 2.578 212 F HA 0.650 5.177 4.527 0.000 0.000 0.311 212 F C -0.953 174.587 175.800 -0.432 0.000 1.094 212 F CA -0.377 57.388 58.000 -0.392 0.000 0.923 212 F CB 2.016 40.628 39.000 -0.647 0.000 1.230 212 F HN 0.562 nan 8.300 nan 0.000 0.450 213 A N 1.740 124.217 122.820 -0.571 0.000 2.594 213 A HA 0.807 5.127 4.320 0.000 0.000 0.295 213 A C -1.142 176.280 177.584 -0.270 0.000 1.071 213 A CA -0.389 51.495 52.037 -0.256 0.000 0.685 213 A CB 1.676 20.593 19.000 -0.139 0.000 1.285 213 A HN 0.837 nan 8.150 nan 0.000 0.405 214 T N -1.133 113.414 114.554 -0.012 0.000 2.916 214 T HA 0.726 5.076 4.350 0.000 0.000 0.305 214 T C -0.932 173.767 174.700 -0.001 0.000 1.119 214 T CA -0.387 61.717 62.100 0.007 0.000 1.008 214 T CB 1.071 70.038 68.868 0.165 0.000 1.129 214 T HN 0.571 nan 8.240 nan 0.000 0.480 215 I N 2.797 123.372 120.570 0.008 0.000 2.437 215 I HA 0.456 4.626 4.170 0.000 0.000 0.279 215 I C 0.605 176.785 176.117 0.106 0.000 1.028 215 I CA -0.754 60.590 61.300 0.072 0.000 1.142 215 I CB 1.138 39.237 38.000 0.166 0.000 1.266 215 I HN 0.542 nan 8.210 nan 0.000 0.461 216 R N 3.139 123.707 120.500 0.114 0.000 3.310 216 R HA 0.762 5.102 4.340 0.000 0.000 0.214 216 R C 0.636 177.050 176.300 0.191 0.000 1.680 216 R CA -0.368 55.815 56.100 0.138 0.000 0.927 216 R CB 0.595 30.957 30.300 0.103 0.000 2.186 216 R HN 0.562 nan 8.270 nan 0.000 0.538 217 A N 0.020 122.865 122.820 0.040 0.000 1.971 217 A HA 0.085 4.405 4.320 0.000 0.000 0.200 217 A C 1.032 178.626 177.584 0.015 0.000 1.658 217 A CA 0.167 52.222 52.037 0.029 0.000 0.962 217 A CB -0.281 18.736 19.000 0.030 0.000 1.053 217 A HN 0.687 nan 8.150 nan 0.000 0.533 218 N N 0.503 119.208 118.700 0.009 0.000 2.509 218 N HA 0.082 4.822 4.740 0.000 0.000 0.239 218 N C 0.582 176.085 175.510 -0.011 0.000 1.215 218 N CA 0.660 53.709 53.050 -0.002 0.000 0.882 218 N CB -0.124 38.360 38.487 -0.005 0.000 1.189 218 N HN 0.566 nan 8.380 nan 0.000 0.490 219 E N 0.032 120.214 120.200 -0.030 0.000 3.213 219 E HA -0.362 3.988 4.350 0.000 0.000 0.374 219 E C -1.025 175.537 176.600 -0.063 0.000 1.500 219 E CA 1.761 58.134 56.400 -0.045 0.000 1.497 219 E CB -0.616 29.076 29.700 -0.013 0.000 1.692 219 E HN 0.408 nan 8.360 nan 0.000 0.494 220 Y N 0.387 120.696 120.300 0.015 0.000 2.365 220 Y HA 0.200 4.750 4.550 0.000 0.000 0.324 220 Y C -1.558 174.387 175.900 0.076 0.000 1.330 220 Y CA -0.728 57.397 58.100 0.041 0.000 1.271 220 Y CB 0.619 39.099 38.460 0.032 0.000 1.306 220 Y HN 0.375 nan 8.280 nan 0.000 0.451 221 Q N 5.861 125.498 119.800 -0.272 0.000 2.256 221 Q HA 0.407 4.747 4.340 0.000 0.000 0.257 221 Q C -1.266 174.314 176.000 -0.700 0.000 0.936 221 Q CA -0.929 54.679 55.803 -0.325 0.000 0.903 221 Q CB 2.307 30.997 28.738 -0.080 0.000 1.263 221 Q HN 0.438 nan 8.270 nan 0.000 0.440 222 K N 3.645 123.796 120.400 -0.416 0.000 2.579 222 K HA 0.326 4.646 4.320 0.000 0.000 0.250 222 K C -1.102 175.573 176.600 0.125 0.000 0.952 222 K CA -0.475 55.654 56.287 -0.263 0.000 0.857 222 K CB 0.887 33.235 32.500 -0.253 0.000 1.123 222 K HN 0.582 nan 8.250 nan 0.000 0.433 223 I N 6.289 126.927 120.570 0.112 0.000 2.281 223 I HA 0.157 4.327 4.170 0.000 0.000 0.293 223 I C 0.157 176.464 176.117 0.315 0.000 1.085 223 I CA -0.381 61.030 61.300 0.184 0.000 1.257 223 I CB -0.169 37.875 38.000 0.072 0.000 1.430 223 I HN 0.538 nan 8.210 nan 0.000 0.489 224 F N 5.528 125.514 119.950 0.060 0.000 2.602 224 F HA 0.000 4.528 4.527 0.000 0.000 0.367 224 F C 1.248 177.086 175.800 0.063 0.000 1.126 224 F CA -0.138 57.908 58.000 0.078 0.000 1.321 224 F CB 0.584 39.663 39.000 0.131 0.000 1.094 224 F HN 0.367 nan 8.300 nan 0.000 0.594 225 K N 4.305 124.822 120.400 0.195 0.000 2.098 225 K HA 0.188 4.508 4.320 0.000 0.000 0.257 225 K C -1.802 174.894 176.600 0.159 0.000 0.999 225 K CA -1.562 54.804 56.287 0.133 0.000 0.924 225 K CB 0.705 33.248 32.500 0.072 0.000 1.028 225 K HN 0.191 nan 8.250 nan 0.000 0.466 226 P HA -0.303 nan 4.420 nan 0.000 0.219 226 P C 1.293 178.725 177.300 0.220 0.000 1.161 226 P CA 1.521 64.778 63.100 0.261 0.000 0.909 226 P CB 0.240 32.101 31.700 0.269 0.000 0.793 227 Q N 0.188 120.041 119.800 0.089 0.000 2.061 227 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 227 Q C 1.988 177.974 176.000 -0.022 0.000 0.984 227 Q CA 1.917 57.705 55.803 -0.026 0.000 0.846 227 Q CB -0.901 27.820 28.738 -0.029 0.000 0.902 227 Q HN 0.352 nan 8.270 nan 0.000 0.421 228 E N -0.365 119.846 120.200 0.018 0.000 2.118 228 E HA -0.172 4.178 4.350 0.000 0.000 0.195 228 E C 2.034 178.688 176.600 0.089 0.000 0.992 228 E CA 1.318 57.719 56.400 0.001 0.000 0.804 228 E CB -0.226 29.431 29.700 -0.072 0.000 0.741 228 E HN 0.455 nan 8.360 nan 0.000 0.458 229 I N 1.128 121.791 120.570 0.156 0.000 2.353 229 I HA -0.223 3.947 4.170 0.000 0.000 0.248 229 I C 2.616 178.756 176.117 0.038 0.000 1.119 229 I CA 0.928 62.297 61.300 0.115 0.000 1.417 229 I CB -0.188 37.910 38.000 0.164 0.000 1.078 229 I HN 0.025 nan 8.210 nan 0.000 0.421 230 K N 1.037 121.438 120.400 0.002 0.000 2.057 230 K HA -0.197 4.123 4.320 0.000 0.000 0.206 230 K C 1.594 178.127 176.600 -0.111 0.000 1.050 230 K CA 1.674 57.873 56.287 -0.147 0.000 0.935 230 K CB 0.034 32.242 32.500 -0.487 0.000 0.715 230 K HN 0.203 nan 8.250 nan 0.000 0.439 231 D N 1.144 121.492 120.400 -0.087 0.000 2.095 231 D HA -0.231 4.409 4.640 0.000 0.000 0.192 231 D C 1.870 178.139 176.300 -0.053 0.000 0.990 231 D CA 1.378 55.337 54.000 -0.069 0.000 0.836 231 D CB -0.508 40.257 40.800 -0.058 0.000 0.979 231 D HN 0.290 nan 8.370 nan 0.000 0.447 232 I N 0.359 120.905 120.570 -0.040 0.000 2.381 232 I HA -0.282 3.889 4.170 0.000 0.000 0.255 232 I C 2.021 178.091 176.117 -0.080 0.000 1.140 232 I CA 0.923 62.194 61.300 -0.048 0.000 1.404 232 I CB 0.094 38.068 38.000 -0.042 0.000 1.075 232 I HN -0.050 nan 8.210 nan 0.000 0.433 233 L N 0.069 121.242 121.223 -0.084 0.000 2.156 233 L HA -0.106 4.234 4.340 0.000 0.000 0.208 233 L C 2.240 179.083 176.870 -0.044 0.000 1.095 233 L CA 1.453 56.251 54.840 -0.070 0.000 0.770 233 L CB -0.429 41.607 42.059 -0.039 0.000 0.914 233 L HN 0.093 nan 8.230 nan 0.000 0.439 234 V N -0.695 119.192 119.914 -0.045 0.000 2.323 234 V HA -0.193 3.927 4.120 0.000 0.000 0.244 234 V C 2.561 178.638 176.094 -0.029 0.000 1.041 234 V CA 1.244 63.522 62.300 -0.037 0.000 1.025 234 V CB -0.638 31.158 31.823 -0.045 0.000 0.656 234 V HN 0.346 nan 8.190 nan 0.000 0.451 235 K N 1.130 121.512 120.400 -0.030 0.000 1.985 235 K HA -0.150 4.170 4.320 0.000 0.000 0.210 235 K C 2.187 178.777 176.600 -0.016 0.000 1.047 235 K CA 2.087 58.361 56.287 -0.021 0.000 0.932 235 K CB -1.763 30.726 32.500 -0.018 0.000 0.716 235 K HN 0.667 nan 8.250 nan 0.000 0.439 236 T N -1.454 113.088 114.554 -0.021 0.000 3.118 236 T HA 0.035 4.385 4.350 0.000 0.000 0.269 236 T C 1.238 175.932 174.700 -0.010 0.000 1.166 236 T CA 0.997 63.089 62.100 -0.014 0.000 1.073 236 T CB -0.632 68.223 68.868 -0.021 0.000 0.884 236 T HN 0.468 nan 8.240 nan 0.000 0.550 237 G N 0.584 109.377 108.800 -0.013 0.000 2.149 237 G HA2 -0.174 3.786 3.960 0.000 0.000 0.235 237 G HA3 -0.174 3.786 3.960 0.000 0.000 0.235 237 G C 0.311 175.207 174.900 -0.007 0.000 1.018 237 G CA 0.082 45.177 45.100 -0.009 0.000 0.728 237 G HN 0.553 nan 8.290 nan 0.000 0.508 238 I N 0.735 121.299 120.570 -0.011 0.000 4.070 238 I HA 0.231 4.401 4.170 0.000 0.000 0.328 238 I C 1.538 177.653 176.117 -0.003 0.000 1.298 238 I CA 1.224 62.521 61.300 -0.005 0.000 1.173 238 I CB 0.043 38.040 38.000 -0.006 0.000 1.051 238 I HN 0.354 nan 8.210 nan 0.000 0.409 239 T N 0.000 114.548 114.554 -0.010 0.000 3.816 239 T HA 0.000 4.350 4.350 0.000 0.000 0.228 239 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 239 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658