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 3eo1_1_K DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGSSVKV ScKASGYTFS SNVISWVRQA PGQGLEWMGG DATA SEQUENCE VIPIVDIANY AQRFKGRVTI TADESTSTTY MELSSLRSED TAVYYcASTL DATA SEQUENCE GLVLDAMDYW GQGTLVTVSS ASTKGPSVFP LAPCXXXXSE STAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTKT DATA SEQUENCE YTcNVDHKPS NTKVDKRVES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.105 176.000 0.175 0.000 1.003 1 Q CA 0.000 55.919 55.803 0.193 0.000 1.022 1 Q CB 0.000 28.815 28.738 0.128 0.000 1.108 2 V N 2.790 122.831 119.914 0.211 0.000 2.555 2 V HA 0.230 4.349 4.120 -0.000 0.000 0.286 2 V C 0.116 176.283 176.094 0.120 0.000 1.044 2 V CA 0.200 62.493 62.300 -0.012 0.000 1.026 2 V CB 1.329 32.904 31.823 -0.413 0.000 0.981 2 V HN 0.248 nan 8.190 nan 0.000 0.480 3 Q N 4.342 124.156 119.800 0.022 0.000 2.297 3 Q HA 0.690 5.030 4.340 -0.000 0.000 0.268 3 Q C -1.018 174.998 176.000 0.027 0.000 1.045 3 Q CA -0.635 55.207 55.803 0.065 0.000 0.861 3 Q CB 2.844 31.603 28.738 0.035 0.000 1.344 3 Q HN 0.586 nan 8.270 nan 0.000 0.452 4 L N 0.992 122.253 121.223 0.064 0.000 2.406 4 L HA 0.563 4.903 4.340 -0.000 0.000 0.272 4 L C -0.957 175.945 176.870 0.053 0.000 0.980 4 L CA -0.901 53.962 54.840 0.039 0.000 0.831 4 L CB 2.163 44.252 42.059 0.050 0.000 1.253 4 L HN 0.205 nan 8.230 nan 0.000 0.406 5 V N 3.284 123.219 119.914 0.034 0.000 2.444 5 V HA 0.383 4.503 4.120 -0.000 0.000 0.294 5 V C -0.156 175.980 176.094 0.069 0.000 1.022 5 V CA -0.587 61.743 62.300 0.049 0.000 0.850 5 V CB 1.841 33.680 31.823 0.027 0.000 0.992 5 V HN 0.753 nan 8.190 nan 0.000 0.426 6 Q N 1.751 121.607 119.800 0.093 0.000 2.185 6 Q HA 0.569 4.909 4.340 -0.000 0.000 0.225 6 Q C 0.376 176.425 176.000 0.082 0.000 0.983 6 Q CA -0.595 55.285 55.803 0.129 0.000 0.950 6 Q CB 1.352 30.193 28.738 0.172 0.000 1.176 6 Q HN 0.864 nan 8.270 nan 0.000 0.510 7 S N -0.644 115.101 115.700 0.075 0.000 2.645 7 S HA 0.476 4.946 4.470 -0.000 0.000 0.266 7 S C 0.516 175.118 174.600 0.002 0.000 1.258 7 S CA -0.575 57.637 58.200 0.020 0.000 0.990 7 S CB 0.553 63.744 63.200 -0.016 0.000 0.967 7 S HN 0.712 nan 8.310 nan 0.000 0.556 8 G N -0.190 108.598 108.800 -0.019 0.000 2.690 8 G HA2 0.457 4.416 3.960 -0.000 0.000 0.239 8 G HA3 0.457 4.416 3.960 -0.000 0.000 0.239 8 G C 0.251 175.126 174.900 -0.041 0.000 1.233 8 G CA -0.284 44.799 45.100 -0.029 0.000 0.847 8 G HN 1.192 nan 8.290 nan 0.000 0.588 9 A N 0.449 123.241 122.820 -0.047 0.000 2.386 9 A HA 0.603 4.923 4.320 -0.000 0.000 0.248 9 A C 0.303 177.844 177.584 -0.071 0.000 1.082 9 A CA -0.052 51.949 52.037 -0.059 0.000 0.789 9 A CB 0.476 19.440 19.000 -0.060 0.000 1.025 9 A HN 0.703 nan 8.150 nan 0.000 0.490 10 E N -0.532 119.619 120.200 -0.082 0.000 2.393 10 E HA 0.569 4.919 4.350 -0.000 0.000 0.273 10 E C -1.678 174.880 176.600 -0.070 0.000 0.918 10 E CA -0.791 55.561 56.400 -0.079 0.000 0.773 10 E CB 2.441 32.085 29.700 -0.094 0.000 1.275 10 E HN 0.354 nan 8.360 nan 0.000 0.451 11 V N 2.256 122.144 119.914 -0.044 0.000 2.487 11 V HA 0.520 4.640 4.120 -0.000 0.000 0.298 11 V C -0.426 175.683 176.094 0.024 0.000 1.028 11 V CA -0.751 61.548 62.300 -0.001 0.000 0.860 11 V CB 1.537 33.368 31.823 0.012 0.000 0.991 11 V HN 0.490 nan 8.190 nan 0.000 0.427 12 K N 2.818 123.239 120.400 0.035 0.000 2.508 12 K HA 0.546 4.866 4.320 -0.000 0.000 0.260 12 K C -0.901 175.718 176.600 0.032 0.000 0.949 12 K CA -0.909 55.389 56.287 0.017 0.000 0.834 12 K CB 2.932 35.413 32.500 -0.030 0.000 1.365 12 K HN 0.554 nan 8.250 nan 0.000 0.437 13 K N 1.827 122.236 120.400 0.015 0.000 2.237 13 K HA 0.255 4.575 4.320 -0.000 0.000 0.270 13 K C -2.294 174.303 176.600 -0.005 0.000 1.015 13 K CA -1.561 54.728 56.287 0.004 0.000 0.949 13 K CB 0.059 32.554 32.500 -0.008 0.000 0.976 13 K HN 0.199 nan 8.250 nan 0.000 0.472 14 P HA -0.125 nan 4.420 nan 0.000 0.267 14 P C 0.048 177.341 177.300 -0.011 0.000 1.195 14 P CA 0.831 63.928 63.100 -0.006 0.000 0.773 14 P CB 0.299 31.995 31.700 -0.007 0.000 0.837 15 G N 0.755 109.549 108.800 -0.010 0.000 2.338 15 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.296 15 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.296 15 G C 0.117 175.003 174.900 -0.022 0.000 1.040 15 G CA 0.355 45.447 45.100 -0.014 0.000 1.004 15 G HN 0.806 nan 8.290 nan 0.000 0.509 16 S N -1.785 113.897 115.700 -0.030 0.000 2.732 16 S HA 0.887 5.357 4.470 -0.000 0.000 0.293 16 S C -0.252 174.314 174.600 -0.058 0.000 1.159 16 S CA 0.201 58.377 58.200 -0.040 0.000 0.847 16 S CB 2.140 65.317 63.200 -0.038 0.000 1.169 16 S HN 1.757 nan 8.310 nan 0.000 0.501 17 S N 0.183 115.842 115.700 -0.069 0.000 2.596 17 S HA 0.662 5.132 4.470 -0.000 0.000 0.318 17 S C -0.627 173.902 174.600 -0.118 0.000 1.097 17 S CA -0.702 57.442 58.200 -0.093 0.000 1.080 17 S CB 0.890 64.041 63.200 -0.082 0.000 0.991 17 S HN 1.197 nan 8.310 nan 0.000 0.471 18 V N 2.686 122.504 119.914 -0.160 0.000 2.617 18 V HA 0.670 4.790 4.120 -0.000 0.000 0.298 18 V C -0.436 175.525 176.094 -0.222 0.000 1.048 18 V CA -0.722 61.461 62.300 -0.195 0.000 0.964 18 V CB 1.649 33.319 31.823 -0.255 0.000 1.004 18 V HN 1.031 nan 8.190 nan 0.000 0.466 19 K N 5.176 125.447 120.400 -0.215 0.000 2.646 19 K HA 0.516 4.835 4.320 -0.000 0.000 0.210 19 K C -1.328 175.132 176.600 -0.233 0.000 1.020 19 K CA -0.494 55.658 56.287 -0.225 0.000 1.040 19 K CB 1.293 33.670 32.500 -0.206 0.000 1.253 19 K HN 0.609 nan 8.250 nan 0.000 0.532 20 V N 2.251 122.011 119.914 -0.256 0.000 2.834 20 V HA 0.289 4.408 4.120 -0.000 0.000 0.301 20 V C 0.471 176.549 176.094 -0.027 0.000 1.066 20 V CA -0.297 61.903 62.300 -0.166 0.000 1.052 20 V CB 1.351 33.054 31.823 -0.201 0.000 1.021 20 V HN 0.858 nan 8.190 nan 0.000 0.480 21 S N 2.352 118.136 115.700 0.140 0.000 2.745 21 S HA 0.753 5.223 4.470 -0.000 0.000 0.306 21 S C -0.863 174.003 174.600 0.443 0.000 1.137 21 S CA -0.721 57.698 58.200 0.364 0.000 0.900 21 S CB 2.005 65.341 63.200 0.226 0.000 1.176 21 S HN 0.868 nan 8.310 nan 0.000 0.520 22 c N 0.677 119.506 118.600 0.382 0.000 2.701 22 c HA 0.769 5.339 4.570 -0.000 0.000 0.336 22 c C -1.368 172.763 174.090 0.068 0.000 1.123 22 c CA -0.499 55.949 56.329 0.198 0.000 1.326 22 c CB 1.226 43.804 42.510 0.114 0.000 1.833 22 c HN 1.068 nan 8.230 nan 0.000 0.473 23 K N 3.634 124.041 120.400 0.011 0.000 2.334 23 K HA 0.703 5.023 4.320 -0.000 0.000 0.265 23 K C -0.171 176.362 176.600 -0.113 0.000 1.039 23 K CA -0.062 56.183 56.287 -0.070 0.000 0.920 23 K CB 1.060 33.537 32.500 -0.038 0.000 1.160 23 K HN 0.793 nan 8.250 nan 0.000 0.451 24 A N 3.728 126.416 122.820 -0.219 0.000 2.457 24 A HA 0.206 4.526 4.320 -0.000 0.000 0.298 24 A C -0.298 177.157 177.584 -0.214 0.000 1.288 24 A CA -0.275 51.655 52.037 -0.179 0.000 0.956 24 A CB -0.134 18.768 19.000 -0.162 0.000 1.135 24 A HN 0.716 nan 8.150 nan 0.000 0.535 25 S N 2.538 118.131 115.700 -0.178 0.000 2.507 25 S HA 0.426 4.896 4.470 -0.000 0.000 0.299 25 S C 1.243 175.633 174.600 -0.351 0.000 1.214 25 S CA 0.855 58.936 58.200 -0.199 0.000 1.137 25 S CB -0.546 62.570 63.200 -0.140 0.000 1.009 25 S HN 2.063 nan 8.310 nan 0.000 0.512 26 G N 3.745 112.366 108.800 -0.298 0.000 2.512 26 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.240 26 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.240 26 G C 0.358 175.076 174.900 -0.304 0.000 1.246 26 G CA 0.296 45.180 45.100 -0.361 0.000 0.919 26 G HN 0.796 nan 8.290 nan 0.000 0.577 27 Y N -0.043 120.260 120.300 0.005 0.000 2.165 27 Y HA 0.135 4.685 4.550 -0.000 0.000 0.286 27 Y C 2.554 178.479 175.900 0.041 0.000 1.155 27 Y CA 1.785 59.898 58.100 0.022 0.000 1.164 27 Y CB -1.303 37.161 38.460 0.006 0.000 0.978 27 Y HN 0.853 nan 8.280 nan 0.000 0.513 28 T N -2.254 112.363 114.554 0.105 0.000 3.945 28 T HA 0.170 4.519 4.350 -0.000 0.000 0.306 28 T C 0.113 174.865 174.700 0.087 0.000 1.475 28 T CA -0.458 61.704 62.100 0.103 0.000 1.177 28 T CB -0.789 68.109 68.868 0.049 0.000 1.272 28 T HN 0.406 nan 8.240 nan 0.000 0.930 29 F N 1.775 121.690 119.950 -0.058 0.000 2.480 29 F HA 0.282 4.809 4.527 -0.000 0.000 0.280 29 F C 2.143 177.913 175.800 -0.050 0.000 1.002 29 F CA -0.069 57.889 58.000 -0.070 0.000 1.325 29 F CB -0.241 38.721 39.000 -0.065 0.000 1.134 29 F HN 0.365 nan 8.300 nan 0.000 0.646 30 S N 0.364 115.982 115.700 -0.138 0.000 2.356 30 S HA -0.178 4.292 4.470 -0.000 0.000 0.223 30 S C 1.996 176.492 174.600 -0.173 0.000 1.032 30 S CA 1.616 59.678 58.200 -0.230 0.000 1.005 30 S CB -0.856 62.296 63.200 -0.079 0.000 0.867 30 S HN 0.533 nan 8.310 nan 0.000 0.449 31 S N 1.242 116.890 115.700 -0.087 0.000 2.584 31 S HA 0.056 4.526 4.470 -0.000 0.000 0.240 31 S C 0.222 174.767 174.600 -0.092 0.000 0.975 31 S CA 0.095 58.254 58.200 -0.069 0.000 0.949 31 S CB -0.553 62.630 63.200 -0.029 0.000 0.761 31 S HN 0.467 nan 8.310 nan 0.000 0.536 32 N N -0.264 118.350 118.700 -0.143 0.000 2.265 32 N HA 0.566 5.306 4.740 -0.000 0.000 0.300 32 N C -1.772 173.623 175.510 -0.191 0.000 1.148 32 N CA -0.959 52.006 53.050 -0.142 0.000 0.772 32 N CB 2.309 40.726 38.487 -0.117 0.000 1.434 32 N HN -0.058 nan 8.380 nan 0.000 0.481 33 V N 2.435 122.270 119.914 -0.133 0.000 2.435 33 V HA 0.423 4.543 4.120 -0.000 0.000 0.290 33 V C -0.251 175.779 176.094 -0.107 0.000 1.030 33 V CA -0.708 61.521 62.300 -0.118 0.000 0.881 33 V CB 1.263 33.047 31.823 -0.065 0.000 0.983 33 V HN 0.525 nan 8.190 nan 0.000 0.445 34 I N 3.365 123.873 120.570 -0.103 0.000 2.330 34 I HA 0.457 4.627 4.170 -0.000 0.000 0.289 34 I C 0.421 176.468 176.117 -0.117 0.000 1.001 34 I CA 0.217 61.437 61.300 -0.134 0.000 1.193 34 I CB 1.064 39.006 38.000 -0.096 0.000 1.345 34 I HN 0.547 nan 8.210 nan 0.000 0.461 35 S N 4.962 120.552 115.700 -0.183 0.000 2.690 35 S HA 0.630 5.100 4.470 -0.000 0.000 0.291 35 S C -1.323 173.090 174.600 -0.312 0.000 1.138 35 S CA -0.418 57.749 58.200 -0.055 0.000 1.013 35 S CB 1.364 64.652 63.200 0.146 0.000 1.053 35 S HN 0.488 nan 8.310 nan 0.000 0.539 36 W N 1.144 122.385 121.300 -0.097 0.000 2.619 36 W HA 0.610 5.270 4.660 -0.000 0.000 0.327 36 W C -1.236 175.211 176.519 -0.121 0.000 1.027 36 W CA -0.488 56.799 57.345 -0.098 0.000 1.233 36 W CB 1.320 30.716 29.460 -0.107 0.000 1.370 36 W HN 0.255 nan 8.180 nan 0.000 0.453 37 V N 4.617 124.669 119.914 0.230 0.000 2.604 37 V HA 0.623 4.743 4.120 -0.000 0.000 0.305 37 V C -0.213 176.044 176.094 0.272 0.000 1.043 37 V CA -1.255 61.206 62.300 0.268 0.000 0.888 37 V CB 1.851 33.929 31.823 0.424 0.000 0.995 37 V HN 0.546 nan 8.190 nan 0.000 0.429 38 R N 3.304 123.837 120.500 0.055 0.000 2.670 38 R HA 0.775 5.115 4.340 -0.000 0.000 0.289 38 R C -0.983 175.325 176.300 0.013 0.000 0.965 38 R CA -0.850 55.152 56.100 -0.163 0.000 0.899 38 R CB 2.212 31.992 30.300 -0.867 0.000 1.173 38 R HN 0.654 nan 8.270 nan 0.000 0.456 39 Q N 2.326 122.167 119.800 0.069 0.000 2.327 39 Q HA 0.502 4.842 4.340 -0.000 0.000 0.270 39 Q C -1.173 174.865 176.000 0.064 0.000 1.022 39 Q CA -0.660 55.213 55.803 0.118 0.000 0.773 39 Q CB 2.092 30.972 28.738 0.237 0.000 1.251 39 Q HN 0.841 nan 8.270 nan 0.000 0.457 40 A N 5.157 128.014 122.820 0.062 0.000 2.371 40 A HA 0.482 4.802 4.320 -0.000 0.000 0.257 40 A C -2.316 175.311 177.584 0.072 0.000 1.089 40 A CA -1.331 50.748 52.037 0.069 0.000 0.794 40 A CB -0.061 18.985 19.000 0.076 0.000 1.029 40 A HN 0.612 nan 8.150 nan 0.000 0.488 41 P HA 0.074 nan 4.420 nan 0.000 0.257 41 P C 1.088 178.423 177.300 0.058 0.000 1.162 41 P CA 2.253 65.390 63.100 0.062 0.000 0.762 41 P CB 0.255 31.996 31.700 0.068 0.000 0.753 42 G N 1.574 110.403 108.800 0.049 0.000 2.186 42 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.266 42 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.266 42 G C 0.367 175.294 174.900 0.045 0.000 0.982 42 G CA 0.160 45.285 45.100 0.043 0.000 0.670 42 G HN 0.512 nan 8.290 nan 0.000 0.533 43 Q N -0.347 119.485 119.800 0.053 0.000 2.633 43 Q HA 0.672 5.012 4.340 -0.000 0.000 0.208 43 Q C 1.059 177.093 176.000 0.056 0.000 1.010 43 Q CA 0.007 55.843 55.803 0.055 0.000 0.982 43 Q CB 0.278 29.055 28.738 0.065 0.000 1.334 43 Q HN 0.411 nan 8.270 nan 0.000 0.508 44 G N -0.297 108.541 108.800 0.062 0.000 2.531 44 G HA2 0.563 4.522 3.960 -0.000 0.000 0.281 44 G HA3 0.563 4.522 3.960 -0.000 0.000 0.281 44 G C -0.814 174.140 174.900 0.089 0.000 1.382 44 G CA -0.679 44.460 45.100 0.065 0.000 1.045 44 G HN 0.267 nan 8.290 nan 0.000 0.533 45 L N 0.337 121.621 121.223 0.102 0.000 2.275 45 L HA 0.394 4.734 4.340 -0.000 0.000 0.288 45 L C 0.140 177.121 176.870 0.186 0.000 1.046 45 L CA -0.213 54.716 54.840 0.148 0.000 0.805 45 L CB 1.490 43.643 42.059 0.156 0.000 1.193 45 L HN 0.451 nan 8.230 nan 0.000 0.426 46 E N 1.840 122.156 120.200 0.193 0.000 2.191 46 E HA 0.148 4.497 4.350 -0.000 0.000 0.278 46 E C -1.454 175.327 176.600 0.302 0.000 0.972 46 E CA -0.697 55.852 56.400 0.249 0.000 0.804 46 E CB 1.690 31.524 29.700 0.223 0.000 1.110 46 E HN 0.431 nan 8.360 nan 0.000 0.394 47 W N 6.471 127.901 121.300 0.218 0.000 2.357 47 W HA 0.143 4.803 4.660 0.000 0.000 0.317 47 W C 0.468 177.156 176.519 0.282 0.000 1.101 47 W CA -0.358 57.111 57.345 0.207 0.000 1.380 47 W CB 0.441 30.005 29.460 0.173 0.000 1.266 47 W HN 0.650 nan 8.180 nan 0.000 0.419 48 M N 4.178 123.552 119.600 -0.377 0.000 2.132 48 M HA 0.113 4.592 4.480 -0.000 0.000 0.263 48 M C 1.166 177.065 176.300 -0.668 0.000 1.065 48 M CA 1.824 56.826 55.300 -0.496 0.000 1.122 48 M CB -0.919 31.442 32.600 -0.397 0.000 1.365 48 M HN 0.607 nan 8.290 nan 0.000 0.411 49 G N -1.398 106.607 108.800 -1.325 0.000 2.350 49 G HA2 0.380 4.340 3.960 -0.000 0.000 0.282 49 G HA3 0.380 4.340 3.960 -0.000 0.000 0.282 49 G C -1.217 173.463 174.900 -0.367 0.000 1.314 49 G CA -0.586 43.796 45.100 -1.196 0.000 0.915 49 G HN 0.522 nan 8.290 nan 0.000 0.499 50 G N -2.176 106.672 108.800 0.080 0.000 2.682 50 G HA2 0.868 4.827 3.960 -0.000 0.000 0.290 50 G HA3 0.868 4.827 3.960 -0.000 0.000 0.290 50 G C -1.726 173.268 174.900 0.156 0.000 1.425 50 G CA 0.141 45.373 45.100 0.219 0.000 0.807 50 G HN 1.849 nan 8.290 nan 0.000 0.482 51 V N -0.194 119.793 119.914 0.122 0.000 3.048 51 V HA 0.653 4.773 4.120 -0.000 0.000 0.303 51 V C -1.285 174.806 176.094 -0.006 0.000 1.214 51 V CA -0.842 61.494 62.300 0.060 0.000 0.984 51 V CB 1.982 33.875 31.823 0.117 0.000 1.054 51 V HN 0.693 nan 8.190 nan 0.000 0.430 52 I N 6.693 127.238 120.570 -0.042 0.000 2.377 52 I HA 0.486 4.655 4.170 -0.000 0.000 0.293 52 I C -2.373 173.667 176.117 -0.128 0.000 0.987 52 I CA -2.128 59.117 61.300 -0.091 0.000 1.185 52 I CB 2.086 40.045 38.000 -0.068 0.000 1.341 52 I HN 0.466 nan 8.210 nan 0.000 0.455 53 P HA 0.220 nan 4.420 nan 0.000 0.272 53 P C 0.765 177.970 177.300 -0.157 0.000 1.240 53 P CA -0.080 62.850 63.100 -0.284 0.000 0.791 53 P CB 0.499 31.843 31.700 -0.594 0.000 0.978 54 I N -1.707 118.800 120.570 -0.105 0.000 4.270 54 I HA -0.292 3.878 4.170 -0.000 0.000 0.084 54 I C 1.500 177.596 176.117 -0.035 0.000 0.554 54 I CA 1.550 62.821 61.300 -0.049 0.000 1.128 54 I CB -2.264 35.704 38.000 -0.053 0.000 1.004 54 I HN 0.175 nan 8.210 nan 0.000 0.177 55 V N 0.212 120.097 119.914 -0.048 0.000 3.174 55 V HA 0.025 4.145 4.120 -0.000 0.000 0.254 55 V C 0.414 176.491 176.094 -0.029 0.000 1.120 55 V CA 1.538 63.818 62.300 -0.034 0.000 1.114 55 V CB -0.372 31.429 31.823 -0.038 0.000 0.756 55 V HN 0.592 nan 8.190 nan 0.000 0.467 56 D N 0.776 121.156 120.400 -0.035 0.000 2.705 56 D HA -0.181 4.459 4.640 -0.000 0.000 0.240 56 D C -0.195 176.090 176.300 -0.026 0.000 1.137 56 D CA 0.775 54.763 54.000 -0.021 0.000 0.677 56 D CB -0.729 40.070 40.800 -0.002 0.000 1.049 56 D HN 0.664 nan 8.370 nan 0.000 0.427 57 I N -2.621 117.925 120.570 -0.040 0.000 2.359 57 I HA 0.714 4.884 4.170 -0.000 0.000 0.284 57 I C 0.202 176.269 176.117 -0.083 0.000 1.018 57 I CA -1.109 60.157 61.300 -0.057 0.000 1.173 57 I CB 1.709 39.681 38.000 -0.046 0.000 1.326 57 I HN 0.054 nan 8.210 nan 0.000 0.462 58 A N 5.990 128.716 122.820 -0.156 0.000 2.301 58 A HA 0.590 4.910 4.320 -0.000 0.000 0.312 58 A C -0.175 177.147 177.584 -0.437 0.000 1.182 58 A CA -0.752 51.120 52.037 -0.275 0.000 0.826 58 A CB 0.556 19.338 19.000 -0.364 0.000 1.134 58 A HN 0.847 nan 8.150 nan 0.000 0.501 59 N N 2.938 121.475 118.700 -0.273 0.000 2.776 59 N HA 0.243 4.983 4.740 -0.000 0.000 0.245 59 N C -0.962 174.543 175.510 -0.008 0.000 1.121 59 N CA -0.282 52.684 53.050 -0.139 0.000 0.852 59 N CB 0.244 38.771 38.487 0.067 0.000 1.142 59 N HN 0.618 nan 8.380 nan 0.000 0.514 60 Y N 1.064 121.415 120.300 0.085 0.000 2.158 60 Y HA 0.369 4.919 4.550 -0.000 0.000 0.365 60 Y C 1.316 177.274 175.900 0.097 0.000 1.301 60 Y CA -0.972 57.131 58.100 0.006 0.000 1.735 60 Y CB 0.541 39.021 38.460 0.034 0.000 1.509 60 Y HN 0.496 nan 8.280 nan 0.000 0.657 61 A N 0.041 123.032 122.820 0.286 0.000 2.325 61 A HA 0.230 4.549 4.320 -0.000 0.000 0.333 61 A C 0.697 178.407 177.584 0.209 0.000 1.155 61 A CA -0.804 51.439 52.037 0.344 0.000 0.814 61 A CB 1.377 20.615 19.000 0.398 0.000 1.206 61 A HN 0.806 nan 8.150 nan 0.000 0.482 62 Q N 0.804 120.687 119.800 0.139 0.000 2.062 62 Q HA -0.224 4.116 4.340 -0.000 0.000 0.209 62 Q C 1.964 177.912 176.000 -0.086 0.000 0.996 62 Q CA 2.074 57.904 55.803 0.045 0.000 0.859 62 Q CB -0.254 28.503 28.738 0.032 0.000 0.920 62 Q HN 0.851 nan 8.270 nan 0.000 0.415 63 R N -0.766 119.574 120.500 -0.266 0.000 2.185 63 R HA -0.169 4.170 4.340 -0.000 0.000 0.247 63 R C 1.229 177.079 176.300 -0.750 0.000 1.159 63 R CA 1.498 57.235 56.100 -0.604 0.000 0.988 63 R CB -0.036 29.682 30.300 -0.970 0.000 0.871 63 R HN 0.225 nan 8.270 nan 0.000 0.458 64 F N -1.048 118.915 119.950 0.021 0.000 2.746 64 F HA 0.265 4.792 4.527 -0.000 0.000 0.320 64 F C 0.310 176.082 175.800 -0.047 0.000 1.097 64 F CA -0.711 57.271 58.000 -0.030 0.000 1.195 64 F CB 0.329 39.283 39.000 -0.076 0.000 1.056 64 F HN -0.287 nan 8.300 nan 0.000 0.562 65 K N 1.459 121.932 120.400 0.121 0.000 2.437 65 K HA 0.253 4.573 4.320 -0.000 0.000 0.277 65 K C 1.097 177.738 176.600 0.069 0.000 1.073 65 K CA 1.319 57.684 56.287 0.130 0.000 1.105 65 K CB -0.140 32.443 32.500 0.137 0.000 0.881 65 K HN 0.498 nan 8.250 nan 0.000 0.475 66 G N 3.757 112.579 108.800 0.037 0.000 2.316 66 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.203 66 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.203 66 G C 0.680 175.565 174.900 -0.025 0.000 0.999 66 G CA 0.177 45.287 45.100 0.017 0.000 0.649 66 G HN 0.685 nan 8.290 nan 0.000 0.489 67 R N -0.285 120.185 120.500 -0.051 0.000 2.383 67 R HA 0.522 4.862 4.340 -0.000 0.000 0.205 67 R C 0.538 176.738 176.300 -0.166 0.000 0.875 67 R CA 0.277 56.334 56.100 -0.071 0.000 1.039 67 R CB 0.574 30.868 30.300 -0.010 0.000 1.267 67 R HN 0.283 nan 8.270 nan 0.000 0.635 68 V N 2.517 122.270 119.914 -0.268 0.000 2.546 68 V HA 0.271 4.391 4.120 -0.000 0.000 0.284 68 V C -0.215 175.439 176.094 -0.733 0.000 1.050 68 V CA 0.125 62.156 62.300 -0.448 0.000 0.981 68 V CB 1.637 33.176 31.823 -0.473 0.000 0.990 68 V HN 0.229 nan 8.190 nan 0.000 0.474 69 T N 5.719 119.976 114.554 -0.495 0.000 3.133 69 T HA 0.460 4.810 4.350 -0.000 0.000 0.368 69 T C -0.263 174.387 174.700 -0.084 0.000 1.190 69 T CA -0.153 61.769 62.100 -0.297 0.000 1.282 69 T CB -0.012 68.790 68.868 -0.110 0.000 1.042 69 T HN 0.380 nan 8.240 nan 0.000 0.536 70 I N 3.810 124.442 120.570 0.104 0.000 2.379 70 I HA 0.337 4.507 4.170 -0.000 0.000 0.290 70 I C 0.876 177.131 176.117 0.229 0.000 1.063 70 I CA -0.057 61.344 61.300 0.168 0.000 1.351 70 I CB 0.482 38.678 38.000 0.326 0.000 1.410 70 I HN 0.489 nan 8.210 nan 0.000 0.505 71 T N 3.288 117.938 114.554 0.161 0.000 2.912 71 T HA 0.810 5.160 4.350 -0.000 0.000 0.299 71 T C -0.433 174.306 174.700 0.065 0.000 1.052 71 T CA -0.724 61.444 62.100 0.114 0.000 0.996 71 T CB 1.937 70.856 68.868 0.085 0.000 1.070 71 T HN 0.581 nan 8.240 nan 0.000 0.465 72 A N 1.907 124.764 122.820 0.061 0.000 2.247 72 A HA 0.851 5.171 4.320 -0.000 0.000 0.313 72 A C -0.511 177.061 177.584 -0.019 0.000 1.109 72 A CA -0.553 51.535 52.037 0.086 0.000 0.890 72 A CB 0.870 19.994 19.000 0.206 0.000 1.239 72 A HN 0.948 nan 8.150 nan 0.000 0.506 73 D N -1.654 118.756 120.400 0.017 0.000 2.738 73 D HA 0.332 4.971 4.640 -0.000 0.000 0.218 73 D C -0.059 176.273 176.300 0.055 0.000 1.345 73 D CA -0.293 53.683 54.000 -0.040 0.000 0.943 73 D CB 1.194 41.856 40.800 -0.229 0.000 1.514 73 D HN 0.405 nan 8.370 nan 0.000 0.585 74 E N 0.860 121.137 120.200 0.129 0.000 2.318 74 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 74 E C 1.705 178.329 176.600 0.039 0.000 0.998 74 E CA 0.819 57.309 56.400 0.151 0.000 0.859 74 E CB -0.307 29.500 29.700 0.179 0.000 0.812 74 E HN 0.305 nan 8.360 nan 0.000 0.492 75 S N 0.333 116.047 115.700 0.022 0.000 2.442 75 S HA -0.149 4.321 4.470 -0.000 0.000 0.236 75 S C 1.799 176.395 174.600 -0.008 0.000 1.007 75 S CA 1.378 59.586 58.200 0.013 0.000 0.965 75 S CB -0.794 62.417 63.200 0.019 0.000 0.773 75 S HN 0.461 nan 8.310 nan 0.000 0.504 76 T N -3.507 111.024 114.554 -0.039 0.000 3.058 76 T HA 0.365 4.715 4.350 -0.000 0.000 0.278 76 T C 0.559 175.160 174.700 -0.164 0.000 0.974 76 T CA 0.473 62.538 62.100 -0.058 0.000 0.893 76 T CB -0.138 68.731 68.868 0.001 0.000 1.138 76 T HN 0.498 nan 8.240 nan 0.000 0.529 77 S N 1.424 116.969 115.700 -0.257 0.000 3.614 77 S HA -0.151 4.318 4.470 -0.000 0.000 0.360 77 S C 0.201 174.256 174.600 -0.908 0.000 1.023 77 S CA 1.010 58.839 58.200 -0.619 0.000 1.114 77 S CB -2.044 60.918 63.200 -0.396 0.000 0.907 77 S HN 1.440 nan 8.310 nan 0.000 0.470 78 T N -0.880 113.282 114.554 -0.654 0.000 2.933 78 T HA 0.646 4.996 4.350 -0.000 0.000 0.305 78 T C -0.457 174.041 174.700 -0.336 0.000 1.092 78 T CA -0.040 61.807 62.100 -0.422 0.000 1.008 78 T CB 1.889 70.717 68.868 -0.067 0.000 1.102 78 T HN 0.461 nan 8.240 nan 0.000 0.469 79 T N 1.800 116.329 114.554 -0.042 0.000 2.859 79 T HA 0.635 4.984 4.350 -0.000 0.000 0.281 79 T C -1.581 173.295 174.700 0.293 0.000 1.005 79 T CA -0.563 61.598 62.100 0.102 0.000 1.025 79 T CB 0.386 69.479 68.868 0.375 0.000 0.977 79 T HN 0.534 nan 8.240 nan 0.000 0.458 80 Y N 3.827 124.267 120.300 0.233 0.000 2.331 80 Y HA 0.477 5.027 4.550 -0.000 0.000 0.334 80 Y C 0.392 176.232 175.900 -0.099 0.000 0.960 80 Y CA -1.759 56.395 58.100 0.090 0.000 1.130 80 Y CB 1.311 39.778 38.460 0.012 0.000 1.164 80 Y HN 0.571 nan 8.280 nan 0.000 0.458 81 M N 3.334 122.726 119.600 -0.347 0.000 2.274 81 M HA 0.363 4.843 4.480 -0.000 0.000 0.344 81 M C -0.877 175.149 176.300 -0.457 0.000 1.161 81 M CA -0.039 54.798 55.300 -0.772 0.000 1.126 81 M CB 1.273 32.735 32.600 -1.898 0.000 1.522 81 M HN 0.930 nan 8.290 nan 0.000 0.461 82 E N 4.566 124.549 120.200 -0.363 0.000 2.302 82 E HA 0.364 4.713 4.350 -0.000 0.000 0.263 82 E C -2.238 174.202 176.600 -0.267 0.000 0.897 82 E CA -0.648 55.590 56.400 -0.270 0.000 0.809 82 E CB 1.675 31.278 29.700 -0.161 0.000 1.270 82 E HN 0.612 nan 8.360 nan 0.000 0.410 83 L N 3.516 124.582 121.223 -0.261 0.000 2.305 83 L HA 0.546 4.886 4.340 -0.000 0.000 0.284 83 L C -0.826 175.954 176.870 -0.151 0.000 1.013 83 L CA -0.098 54.619 54.840 -0.204 0.000 0.819 83 L CB 1.543 43.482 42.059 -0.200 0.000 1.227 83 L HN 0.435 nan 8.230 nan 0.000 0.417 84 S N 2.397 118.033 115.700 -0.107 0.000 2.704 84 S HA 0.684 5.154 4.470 -0.000 0.000 0.305 84 S C -0.068 174.504 174.600 -0.046 0.000 1.107 84 S CA -0.048 58.105 58.200 -0.077 0.000 0.993 84 S CB 1.118 64.278 63.200 -0.067 0.000 1.110 84 S HN 0.789 nan 8.310 nan 0.000 0.534 85 S N 0.634 116.313 115.700 -0.035 0.000 3.572 85 S HA -0.143 4.327 4.470 -0.000 0.000 0.394 85 S C -0.345 174.252 174.600 -0.006 0.000 0.923 85 S CA 0.271 58.460 58.200 -0.017 0.000 1.291 85 S CB -1.820 61.375 63.200 -0.009 0.000 0.914 85 S HN 0.591 nan 8.310 nan 0.000 0.545 86 L N 2.001 123.216 121.223 -0.014 0.000 2.360 86 L HA 0.334 4.674 4.340 -0.000 0.000 0.276 86 L C 1.279 178.160 176.870 0.019 0.000 1.121 86 L CA -0.032 54.808 54.840 0.000 0.000 0.845 86 L CB 0.369 42.414 42.059 -0.023 0.000 1.143 86 L HN 0.350 nan 8.230 nan 0.000 0.452 87 R N 1.624 122.148 120.500 0.041 0.000 2.527 87 R HA 0.332 4.671 4.340 -0.000 0.000 0.243 87 R C 0.973 177.304 176.300 0.051 0.000 1.206 87 R CA -0.776 55.350 56.100 0.044 0.000 1.134 87 R CB 0.375 30.709 30.300 0.056 0.000 1.347 87 R HN 0.525 nan 8.270 nan 0.000 0.580 88 S N 0.954 116.684 115.700 0.050 0.000 2.406 88 S HA -0.085 4.384 4.470 -0.000 0.000 0.228 88 S C 1.399 176.048 174.600 0.082 0.000 1.020 88 S CA 1.189 59.424 58.200 0.059 0.000 0.965 88 S CB -0.067 63.160 63.200 0.045 0.000 0.798 88 S HN 0.479 nan 8.310 nan 0.000 0.488 89 E N 1.581 121.831 120.200 0.084 0.000 2.204 89 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 89 E C 1.195 177.871 176.600 0.127 0.000 0.990 89 E CA 0.896 57.356 56.400 0.100 0.000 0.821 89 E CB -0.288 29.470 29.700 0.097 0.000 0.750 89 E HN 0.328 nan 8.360 nan 0.000 0.477 90 D N 0.301 120.780 120.400 0.131 0.000 2.309 90 D HA -0.068 4.572 4.640 -0.000 0.000 0.212 90 D C -0.015 176.417 176.300 0.220 0.000 0.968 90 D CA 0.824 54.929 54.000 0.175 0.000 0.882 90 D CB -0.329 40.545 40.800 0.123 0.000 0.918 90 D HN 0.059 nan 8.370 nan 0.000 0.503 91 T N 1.108 115.757 114.554 0.159 0.000 2.829 91 T HA 0.464 4.813 4.350 -0.000 0.000 0.293 91 T C 0.230 175.043 174.700 0.189 0.000 0.970 91 T CA 0.263 62.461 62.100 0.163 0.000 1.168 91 T CB 0.665 69.617 68.868 0.140 0.000 0.911 91 T HN 0.187 nan 8.240 nan 0.000 0.535 92 A N 3.044 126.011 122.820 0.246 0.000 2.361 92 A HA 0.566 4.886 4.320 -0.000 0.000 0.297 92 A C -1.274 176.443 177.584 0.220 0.000 1.036 92 A CA -0.876 51.270 52.037 0.181 0.000 0.589 92 A CB 0.607 19.660 19.000 0.089 0.000 1.418 92 A HN 0.544 nan 8.150 nan 0.000 0.539 93 V N 1.243 121.202 119.914 0.075 0.000 2.385 93 V HA 0.389 4.509 4.120 -0.000 0.000 0.269 93 V C -1.133 174.913 176.094 -0.080 0.000 1.043 93 V CA -0.091 62.189 62.300 -0.033 0.000 0.906 93 V CB 0.091 31.785 31.823 -0.215 0.000 0.995 93 V HN 0.586 nan 8.190 nan 0.000 0.467 94 Y N 4.874 125.094 120.300 -0.133 0.000 2.425 94 Y HA 0.471 5.021 4.550 -0.000 0.000 0.347 94 Y C 0.045 176.006 175.900 0.102 0.000 0.976 94 Y CA -0.752 57.373 58.100 0.041 0.000 1.190 94 Y CB 0.333 38.828 38.460 0.058 0.000 1.136 94 Y HN 0.527 nan 8.280 nan 0.000 0.517 95 Y N 1.533 122.056 120.300 0.371 0.000 2.376 95 Y HA 0.463 5.013 4.550 -0.000 0.000 0.325 95 Y C 0.087 176.063 175.900 0.126 0.000 1.199 95 Y CA -0.784 57.518 58.100 0.337 0.000 1.206 95 Y CB 1.485 40.248 38.460 0.505 0.000 1.229 95 Y HN 0.590 nan 8.280 nan 0.000 0.480 96 c N 3.346 121.933 118.600 -0.023 0.000 2.356 96 c HA 0.927 5.497 4.570 -0.000 0.000 0.324 96 c C -0.548 173.248 174.090 -0.490 0.000 1.167 96 c CA -0.329 55.528 56.329 -0.787 0.000 1.420 96 c CB -1.510 40.272 42.510 -1.212 0.000 2.036 96 c HN 0.878 nan 8.230 nan 0.000 0.435 97 A N 4.400 126.819 122.820 -0.669 0.000 2.384 97 A HA 0.923 5.243 4.320 -0.000 0.000 0.312 97 A C -0.084 177.208 177.584 -0.487 0.000 1.113 97 A CA -0.165 51.434 52.037 -0.729 0.000 0.779 97 A CB 1.490 19.442 19.000 -1.746 0.000 1.307 97 A HN 1.755 nan 8.150 nan 0.000 0.436 98 S N 0.441 115.963 115.700 -0.296 0.000 2.462 98 S HA 0.594 5.064 4.470 -0.000 0.000 0.294 98 S C 0.269 174.797 174.600 -0.120 0.000 1.144 98 S CA 0.204 58.309 58.200 -0.158 0.000 1.088 98 S CB 0.912 64.069 63.200 -0.072 0.000 1.009 98 S HN 1.599 nan 8.310 nan 0.000 0.484 99 T N 1.487 115.984 114.554 -0.096 0.000 2.828 99 T HA 0.298 4.648 4.350 -0.000 0.000 0.290 99 T C 1.168 175.859 174.700 -0.015 0.000 1.019 99 T CA -0.805 61.262 62.100 -0.055 0.000 1.031 99 T CB 0.100 68.944 68.868 -0.040 0.000 1.001 99 T HN 0.628 nan 8.240 nan 0.000 0.531 100 L N 1.783 123.009 121.223 0.004 0.000 2.549 100 L HA 0.224 4.564 4.340 -0.000 0.000 0.229 100 L C 1.981 178.852 176.870 0.002 0.000 1.158 100 L CA 1.200 56.053 54.840 0.022 0.000 0.842 100 L CB -0.796 41.279 42.059 0.027 0.000 0.952 100 L HN 1.161 nan 8.230 nan 0.000 0.452 101 G N -1.380 107.411 108.800 -0.015 0.000 4.455 101 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.182 101 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.182 101 G C 0.141 175.025 174.900 -0.028 0.000 1.631 101 G CA -0.619 44.467 45.100 -0.023 0.000 0.878 101 G HN -0.001 nan 8.290 nan 0.000 0.295 102 L N 1.411 122.619 121.223 -0.025 0.000 2.468 102 L HA 0.300 4.640 4.340 -0.000 0.000 0.253 102 L C 2.231 179.087 176.870 -0.024 0.000 1.237 102 L CA -0.499 54.325 54.840 -0.027 0.000 0.823 102 L CB 0.599 42.640 42.059 -0.030 0.000 1.124 102 L HN 0.047 nan 8.230 nan 0.000 0.504 103 V N 0.627 120.531 119.914 -0.018 0.000 2.515 103 V HA -0.148 3.971 4.120 -0.000 0.000 0.250 103 V C 0.570 176.670 176.094 0.010 0.000 1.058 103 V CA 1.281 63.585 62.300 0.007 0.000 1.064 103 V CB -0.328 31.504 31.823 0.015 0.000 0.675 103 V HN 0.354 nan 8.190 nan 0.000 0.461 104 L N 0.823 122.018 121.223 -0.048 0.000 2.384 104 L HA 0.537 4.877 4.340 -0.000 0.000 0.261 104 L C -0.494 176.311 176.870 -0.108 0.000 1.024 104 L CA 0.280 55.043 54.840 -0.128 0.000 0.899 104 L CB 0.826 42.761 42.059 -0.206 0.000 1.243 104 L HN 0.099 nan 8.230 nan 0.000 0.449 105 D N 0.903 121.255 120.400 -0.081 0.000 2.758 105 D HA 0.668 5.307 4.640 -0.000 0.000 0.262 105 D C -0.742 175.531 176.300 -0.046 0.000 1.113 105 D CA -0.543 53.423 54.000 -0.056 0.000 1.114 105 D CB 2.452 43.233 40.800 -0.032 0.000 1.363 105 D HN 0.237 nan 8.370 nan 0.000 0.617 106 A N 1.739 124.550 122.820 -0.015 0.000 2.444 106 A HA 0.401 4.720 4.320 -0.000 0.000 0.332 106 A C 0.644 178.245 177.584 0.028 0.000 1.430 106 A CA -0.625 51.424 52.037 0.019 0.000 0.975 106 A CB -0.324 18.694 19.000 0.030 0.000 1.147 106 A HN 0.389 nan 8.150 nan 0.000 0.524 107 M N 2.040 121.635 119.600 -0.009 0.000 2.250 107 M HA 0.159 4.639 4.480 -0.000 0.000 0.337 107 M C -0.356 175.974 176.300 0.050 0.000 1.161 107 M CA 0.426 55.669 55.300 -0.096 0.000 1.088 107 M CB -0.285 32.058 32.600 -0.429 0.000 1.639 107 M HN 0.606 nan 8.290 nan 0.000 0.447 108 D N 1.077 121.522 120.400 0.075 0.000 2.479 108 D HA 0.062 4.702 4.640 -0.000 0.000 0.221 108 D C -0.588 175.707 176.300 -0.009 0.000 1.104 108 D CA 0.305 54.369 54.000 0.108 0.000 0.849 108 D CB -0.090 40.762 40.800 0.088 0.000 1.072 108 D HN 0.627 nan 8.370 nan 0.000 0.502 109 Y N 0.278 120.596 120.300 0.029 0.000 2.345 109 Y HA 0.423 4.973 4.550 -0.000 0.000 0.331 109 Y C -0.640 175.244 175.900 -0.028 0.000 0.959 109 Y CA -1.088 57.047 58.100 0.059 0.000 1.204 109 Y CB 0.814 39.273 38.460 -0.001 0.000 1.135 109 Y HN -0.207 nan 8.280 nan 0.000 0.477 110 W N 1.339 122.648 121.300 0.015 0.000 2.647 110 W HA 0.710 5.370 4.660 -0.001 0.000 0.353 110 W C 0.584 177.138 176.519 0.058 0.000 1.080 110 W CA -0.929 56.422 57.345 0.011 0.000 1.208 110 W CB 1.059 30.481 29.460 -0.063 0.000 1.396 110 W HN 0.625 nan 8.180 nan 0.000 0.573 111 G N 0.420 109.425 108.800 0.343 0.000 2.563 111 G HA2 0.215 4.175 3.960 -0.000 0.000 0.283 111 G HA3 0.215 4.175 3.960 -0.000 0.000 0.283 111 G C 0.632 175.725 174.900 0.322 0.000 1.309 111 G CA -0.335 44.915 45.100 0.250 0.000 1.022 111 G HN 0.519 nan 8.290 nan 0.000 0.501 112 Q N -0.736 119.197 119.800 0.222 0.000 2.137 112 Q HA 0.286 4.625 4.340 -0.000 0.000 0.198 112 Q C 0.896 177.024 176.000 0.214 0.000 0.960 112 Q CA 1.290 57.210 55.803 0.195 0.000 0.847 112 Q CB -0.167 28.636 28.738 0.108 0.000 0.915 112 Q HN 1.691 nan 8.270 nan 0.000 0.448 113 G N -0.381 108.493 108.800 0.123 0.000 2.392 113 G HA2 0.023 3.983 3.960 -0.000 0.000 0.677 113 G HA3 0.023 3.983 3.960 -0.000 0.000 0.677 113 G C -1.176 173.685 174.900 -0.065 0.000 1.334 113 G CA -0.355 44.650 45.100 -0.159 0.000 0.961 113 G HN 0.171 nan 8.290 nan 0.000 0.616 114 T N 0.592 115.100 114.554 -0.077 0.000 3.011 114 T HA 0.523 4.872 4.350 -0.000 0.000 0.303 114 T C -0.190 174.503 174.700 -0.011 0.000 0.997 114 T CA -0.463 61.632 62.100 -0.007 0.000 1.007 114 T CB 1.553 70.451 68.868 0.050 0.000 1.017 114 T HN 0.863 nan 8.240 nan 0.000 0.443 115 L N 4.844 126.047 121.223 -0.032 0.000 2.295 115 L HA 0.563 4.902 4.340 -0.000 0.000 0.288 115 L C -0.771 176.081 176.870 -0.031 0.000 1.079 115 L CA -0.349 54.480 54.840 -0.019 0.000 0.830 115 L CB 0.216 42.252 42.059 -0.039 0.000 1.200 115 L HN 0.389 nan 8.230 nan 0.000 0.438 116 V N 4.082 123.991 119.914 -0.008 0.000 2.350 116 V HA 0.330 4.450 4.120 -0.000 0.000 0.276 116 V C 0.100 176.193 176.094 -0.001 0.000 1.028 116 V CA -0.413 61.838 62.300 -0.082 0.000 0.860 116 V CB 1.599 33.247 31.823 -0.292 0.000 0.990 116 V HN 0.794 nan 8.190 nan 0.000 0.453 117 T N 3.958 118.511 114.554 -0.003 0.000 2.758 117 T HA 0.603 4.952 4.350 -0.000 0.000 0.285 117 T C -0.363 174.389 174.700 0.086 0.000 0.981 117 T CA -0.577 61.560 62.100 0.061 0.000 0.965 117 T CB 1.488 70.371 68.868 0.024 0.000 0.927 117 T HN 0.265 nan 8.240 nan 0.000 0.448 118 V N 2.848 122.827 119.914 0.108 0.000 2.350 118 V HA 0.794 4.914 4.120 -0.000 0.000 0.285 118 V C 0.065 176.224 176.094 0.108 0.000 1.014 118 V CA -0.422 61.931 62.300 0.088 0.000 0.831 118 V CB 0.808 32.664 31.823 0.054 0.000 1.000 118 V HN 1.050 nan 8.190 nan 0.000 0.433 119 S N 3.217 118.982 115.700 0.108 0.000 2.611 119 S HA 0.455 4.925 4.470 -0.000 0.000 0.270 119 S C -0.546 174.017 174.600 -0.061 0.000 1.131 119 S CA -0.154 58.064 58.200 0.030 0.000 0.826 119 S CB 2.020 65.246 63.200 0.043 0.000 1.095 119 S HN 1.004 nan 8.310 nan 0.000 0.461 120 S N 1.758 117.373 115.700 -0.142 0.000 2.473 120 S HA 0.809 5.278 4.470 -0.000 0.000 0.312 120 S C -0.029 174.374 174.600 -0.328 0.000 1.087 120 S CA 0.033 58.130 58.200 -0.172 0.000 1.077 120 S CB 0.057 63.181 63.200 -0.127 0.000 1.065 120 S HN 1.522 nan 8.310 nan 0.000 0.510 121 A N 2.681 125.259 122.820 -0.403 0.000 2.567 121 A HA 0.770 5.089 4.320 -0.000 0.000 0.291 121 A C -0.598 176.768 177.584 -0.363 0.000 1.048 121 A CA -0.921 50.742 52.037 -0.622 0.000 0.661 121 A CB 0.724 18.817 19.000 -1.510 0.000 1.288 121 A HN 0.670 nan 8.150 nan 0.000 0.424 122 S N -0.216 115.352 115.700 -0.220 0.000 2.600 122 S HA 0.672 5.142 4.470 -0.000 0.000 0.300 122 S C -0.257 174.452 174.600 0.183 0.000 1.087 122 S CA -0.463 57.747 58.200 0.016 0.000 0.965 122 S CB 1.652 64.847 63.200 -0.007 0.000 1.089 122 S HN 0.805 nan 8.310 nan 0.000 0.496 123 T N 3.494 118.178 114.554 0.216 0.000 2.759 123 T HA 0.281 4.630 4.350 -0.000 0.000 0.273 123 T C 0.202 175.009 174.700 0.178 0.000 0.938 123 T CA 0.214 62.462 62.100 0.246 0.000 1.197 123 T CB -0.868 68.101 68.868 0.167 0.000 0.887 123 T HN 0.688 nan 8.240 nan 0.000 0.540 124 K N 1.742 122.261 120.400 0.199 0.000 2.315 124 K HA 0.798 5.118 4.320 -0.000 0.000 0.264 124 K C 0.174 176.777 176.600 0.005 0.000 0.928 124 K CA -0.456 55.882 56.287 0.085 0.000 0.768 124 K CB 0.101 32.632 32.500 0.051 0.000 1.477 124 K HN 0.657 nan 8.250 nan 0.000 0.363 125 G N -0.177 108.603 108.800 -0.034 0.000 2.855 125 G HA2 0.010 3.970 3.960 -0.000 0.000 0.352 125 G HA3 0.010 3.970 3.960 -0.000 0.000 0.352 125 G C -2.770 171.989 174.900 -0.235 0.000 1.415 125 G CA -0.280 44.770 45.100 -0.084 0.000 0.871 125 G HN 0.730 nan 8.290 nan 0.000 0.543 126 P HA 0.646 nan 4.420 nan 0.000 0.290 126 P C -0.908 176.295 177.300 -0.162 0.000 1.302 126 P CA -0.585 62.434 63.100 -0.135 0.000 0.893 126 P CB 2.048 33.628 31.700 -0.199 0.000 1.272 127 S N 0.072 115.668 115.700 -0.173 0.000 2.512 127 S HA 0.305 4.775 4.470 -0.000 0.000 0.291 127 S C 0.166 174.301 174.600 -0.776 0.000 1.151 127 S CA -0.524 57.430 58.200 -0.410 0.000 1.120 127 S CB -0.250 62.815 63.200 -0.225 0.000 1.029 127 S HN 0.151 nan 8.310 nan 0.000 0.485 128 V N 4.369 123.877 119.914 -0.676 0.000 2.614 128 V HA 0.479 4.599 4.120 -0.000 0.000 0.291 128 V C -0.475 175.155 176.094 -0.773 0.000 1.049 128 V CA -0.011 61.953 62.300 -0.560 0.000 1.038 128 V CB 0.037 31.678 31.823 -0.303 0.000 0.980 128 V HN 0.624 nan 8.190 nan 0.000 0.481 129 F N 4.638 124.587 119.950 -0.001 0.000 2.601 129 F HA 0.647 5.174 4.527 -0.000 0.000 0.309 129 F C -2.405 173.409 175.800 0.023 0.000 1.089 129 F CA -2.361 55.647 58.000 0.012 0.000 0.940 129 F CB 2.327 41.341 39.000 0.023 0.000 1.273 129 F HN 0.292 nan 8.300 nan 0.000 0.450 130 P HA 0.543 nan 4.420 nan 0.000 0.283 130 P C -1.348 176.053 177.300 0.168 0.000 1.278 130 P CA -0.471 62.732 63.100 0.172 0.000 0.834 130 P CB 2.149 33.933 31.700 0.140 0.000 1.150 131 L N 0.396 121.718 121.223 0.165 0.000 2.415 131 L HA 0.585 4.925 4.340 -0.000 0.000 0.268 131 L C 0.170 177.104 176.870 0.108 0.000 0.984 131 L CA -0.707 54.209 54.840 0.127 0.000 0.853 131 L CB 1.596 43.735 42.059 0.133 0.000 1.215 131 L HN 0.400 nan 8.230 nan 0.000 0.419 132 A N 4.765 127.633 122.820 0.080 0.000 2.256 132 A HA 0.876 5.196 4.320 -0.000 0.000 0.318 132 A C -1.744 175.868 177.584 0.046 0.000 1.103 132 A CA -0.963 51.114 52.037 0.067 0.000 0.860 132 A CB 0.658 19.694 19.000 0.061 0.000 1.182 132 A HN 0.582 nan 8.150 nan 0.000 0.501 133 P HA 0.100 nan 4.420 nan 0.000 0.210 133 P C 0.590 177.903 177.300 0.022 0.000 1.173 133 P CA 0.398 63.514 63.100 0.027 0.000 0.898 133 P CB -0.358 31.358 31.700 0.026 0.000 0.758 140 E N 2.254 122.457 120.200 0.005 0.000 2.314 140 E HA 0.590 4.940 4.350 -0.000 0.000 0.262 140 E C -0.083 176.519 176.600 0.003 0.000 1.093 140 E CA -0.079 56.323 56.400 0.003 0.000 0.908 140 E CB 0.862 30.564 29.700 0.002 0.000 1.091 140 E HN 0.307 nan 8.360 nan 0.000 0.425 141 S N 0.692 116.392 115.700 0.002 0.000 2.559 141 S HA 0.048 4.518 4.470 -0.000 0.000 0.282 141 S C -0.321 174.276 174.600 -0.005 0.000 1.336 141 S CA 0.704 58.904 58.200 0.000 0.000 1.037 141 S CB -0.330 62.870 63.200 -0.000 0.000 0.853 141 S HN 0.915 nan 8.310 nan 0.000 0.523 142 T N 0.356 114.907 114.554 -0.006 0.000 3.626 142 T HA -0.124 4.226 4.350 -0.000 0.000 0.393 142 T C -0.011 174.674 174.700 -0.025 0.000 0.765 142 T CA 0.362 62.451 62.100 -0.017 0.000 2.006 142 T CB -2.512 66.343 68.868 -0.022 0.000 1.739 142 T HN 1.429 nan 8.240 nan 0.000 0.720 143 A N 0.959 123.767 122.820 -0.019 0.000 2.271 143 A HA 0.915 5.235 4.320 -0.000 0.000 0.288 143 A C 0.688 178.243 177.584 -0.049 0.000 1.094 143 A CA -0.361 51.662 52.037 -0.023 0.000 0.828 143 A CB 1.091 20.087 19.000 -0.006 0.000 1.091 143 A HN 2.178 nan 8.150 nan 0.000 0.493 144 A N 0.559 123.347 122.820 -0.054 0.000 2.386 144 A HA 0.741 5.061 4.320 -0.000 0.000 0.311 144 A C -0.509 177.036 177.584 -0.065 0.000 1.068 144 A CA -0.484 51.496 52.037 -0.095 0.000 0.743 144 A CB 0.769 19.701 19.000 -0.114 0.000 1.258 144 A HN 0.831 nan 8.150 nan 0.000 0.429 145 L N 0.852 122.019 121.223 -0.093 0.000 2.171 145 L HA 0.987 5.326 4.340 -0.000 0.000 0.253 145 L C 0.670 177.524 176.870 -0.028 0.000 1.054 145 L CA -0.826 54.002 54.840 -0.021 0.000 0.927 145 L CB 1.863 43.940 42.059 0.030 0.000 1.513 145 L HN 0.933 nan 8.230 nan 0.000 0.471 146 G N -1.570 107.301 108.800 0.117 0.000 2.650 146 G HA2 0.492 4.452 3.960 -0.000 0.000 0.310 146 G HA3 0.492 4.452 3.960 -0.000 0.000 0.310 146 G C -2.146 173.052 174.900 0.498 0.000 1.270 146 G CA -0.232 45.036 45.100 0.280 0.000 0.810 146 G HN 0.720 nan 8.290 nan 0.000 0.493 147 c N -1.347 117.576 118.600 0.539 0.000 3.161 147 c HA 0.968 5.537 4.570 -0.000 0.000 0.330 147 c C -1.800 172.416 174.090 0.211 0.000 1.396 147 c CA -0.496 56.003 56.329 0.284 0.000 1.536 147 c CB 1.324 43.839 42.510 0.008 0.000 1.978 147 c HN 1.325 nan 8.230 nan 0.000 0.454 148 L N 1.979 123.281 121.223 0.131 0.000 2.611 148 L HA 0.701 5.041 4.340 -0.000 0.000 0.260 148 L C -1.561 175.349 176.870 0.067 0.000 0.924 148 L CA -0.117 54.809 54.840 0.143 0.000 0.901 148 L CB 1.649 43.837 42.059 0.217 0.000 1.369 148 L HN 0.488 nan 8.230 nan 0.000 0.415 149 V N 4.267 124.220 119.914 0.066 0.000 2.409 149 V HA 0.699 4.819 4.120 -0.000 0.000 0.291 149 V C -0.285 175.910 176.094 0.169 0.000 1.020 149 V CA -0.536 61.766 62.300 0.003 0.000 0.848 149 V CB 1.550 33.306 31.823 -0.112 0.000 0.990 149 V HN 0.823 nan 8.190 nan 0.000 0.430 150 K N 2.840 123.333 120.400 0.154 0.000 2.385 150 K HA 0.571 4.891 4.320 -0.000 0.000 0.248 150 K C -0.712 176.031 176.600 0.237 0.000 0.955 150 K CA -0.366 56.072 56.287 0.252 0.000 0.816 150 K CB 1.359 34.034 32.500 0.291 0.000 1.250 150 K HN 0.541 nan 8.250 nan 0.000 0.434 151 D N 2.245 122.764 120.400 0.198 0.000 2.904 151 D HA -0.240 4.400 4.640 -0.000 0.000 0.231 151 D C -1.161 175.225 176.300 0.144 0.000 1.185 151 D CA 1.466 55.528 54.000 0.103 0.000 0.783 151 D CB -1.306 39.539 40.800 0.076 0.000 0.961 151 D HN 0.500 nan 8.370 nan 0.000 0.409 152 Y N -1.508 118.857 120.300 0.108 0.000 2.633 152 Y HA 0.827 5.376 4.550 -0.000 0.000 0.339 152 Y C -0.996 175.111 175.900 0.345 0.000 1.045 152 Y CA -1.885 56.278 58.100 0.105 0.000 1.098 152 Y CB 1.509 39.977 38.460 0.014 0.000 1.296 152 Y HN -0.031 nan 8.280 nan 0.000 0.494 153 F N 2.632 122.763 119.950 0.302 0.000 2.652 153 F HA 0.556 5.082 4.527 -0.000 0.000 0.320 153 F C -2.897 173.156 175.800 0.421 0.000 1.115 153 F CA -1.987 56.179 58.000 0.275 0.000 1.053 153 F CB 2.110 41.136 39.000 0.042 0.000 1.297 153 F HN 0.456 nan 8.300 nan 0.000 0.471 154 P HA 0.185 nan 4.420 nan 0.000 0.338 154 P C 0.089 177.497 177.300 0.179 0.000 1.308 154 P CA 0.201 62.966 63.100 -0.559 0.000 0.753 154 P CB 0.887 32.172 31.700 -0.693 0.000 1.579 155 E N 0.048 120.280 120.200 0.053 0.000 2.085 155 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 155 E C -1.294 175.361 176.600 0.093 0.000 0.994 155 E CA 1.123 57.492 56.400 -0.053 0.000 0.801 155 E CB -2.462 27.023 29.700 -0.359 0.000 0.743 155 E HN 0.299 nan 8.360 nan 0.000 0.453 156 P HA -0.069 nan 4.420 nan 0.000 0.247 156 P C -1.454 175.771 177.300 -0.124 0.000 1.141 156 P CA 0.617 63.657 63.100 -0.099 0.000 0.858 156 P CB 0.166 31.768 31.700 -0.164 0.000 0.804 157 V N 1.165 121.024 119.914 -0.093 0.000 2.577 157 V HA 0.522 4.642 4.120 -0.000 0.000 0.294 157 V C -0.165 175.869 176.094 -0.099 0.000 1.052 157 V CA -0.815 61.401 62.300 -0.140 0.000 0.891 157 V CB 1.421 33.041 31.823 -0.339 0.000 1.017 157 V HN 0.424 nan 8.190 nan 0.000 0.436 158 T N 1.271 115.775 114.554 -0.083 0.000 2.767 158 T HA 0.786 5.136 4.350 -0.000 0.000 0.284 158 T C -0.422 174.240 174.700 -0.063 0.000 0.973 158 T CA -0.664 61.404 62.100 -0.054 0.000 0.996 158 T CB 1.532 70.375 68.868 -0.042 0.000 0.927 158 T HN 0.867 nan 8.240 nan 0.000 0.456 159 V N 4.153 124.044 119.914 -0.038 0.000 2.407 159 V HA 0.637 4.757 4.120 -0.000 0.000 0.291 159 V C 0.379 176.460 176.094 -0.022 0.000 1.018 159 V CA -0.711 61.547 62.300 -0.070 0.000 0.842 159 V CB 1.153 32.949 31.823 -0.044 0.000 0.996 159 V HN 1.230 nan 8.190 nan 0.000 0.426 160 S N 3.282 118.926 115.700 -0.093 0.000 2.759 160 S HA 0.825 5.295 4.470 -0.000 0.000 0.310 160 S C -1.567 172.950 174.600 -0.138 0.000 1.123 160 S CA -0.754 57.458 58.200 0.020 0.000 0.959 160 S CB 1.880 65.098 63.200 0.029 0.000 1.172 160 S HN 0.486 nan 8.310 nan 0.000 0.539 161 W N 0.712 122.024 121.300 0.020 0.000 2.619 161 W HA 0.552 5.212 4.660 -0.000 0.000 0.327 161 W C -0.339 176.212 176.519 0.053 0.000 1.027 161 W CA -0.415 56.953 57.345 0.039 0.000 1.233 161 W CB 0.694 30.173 29.460 0.031 0.000 1.370 161 W HN 0.794 nan 8.180 nan 0.000 0.453 162 N N 2.532 121.360 118.700 0.213 0.000 2.696 162 N HA -0.225 4.515 4.740 -0.000 0.000 0.256 162 N C 0.227 175.797 175.510 0.100 0.000 1.031 162 N CA 1.607 54.749 53.050 0.154 0.000 0.730 162 N CB -1.304 37.308 38.487 0.207 0.000 0.894 162 N HN 0.612 nan 8.380 nan 0.000 0.544 163 S N -2.151 113.582 115.700 0.054 0.000 3.419 163 S HA -0.210 4.260 4.470 -0.000 0.000 0.350 163 S C 1.338 175.969 174.600 0.052 0.000 1.128 163 S CA 2.102 60.324 58.200 0.035 0.000 0.999 163 S CB -1.513 61.702 63.200 0.025 0.000 0.923 163 S HN 1.570 nan 8.310 nan 0.000 0.522 164 G N -0.527 108.324 108.800 0.085 0.000 2.157 164 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.248 164 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.248 164 G C 0.555 175.508 174.900 0.088 0.000 0.979 164 G CA 0.567 45.720 45.100 0.088 0.000 0.650 164 G HN 1.749 nan 8.290 nan 0.000 0.529 165 A N -0.916 121.965 122.820 0.102 0.000 2.259 165 A HA 0.652 4.972 4.320 -0.000 0.000 0.208 165 A C 0.639 178.287 177.584 0.106 0.000 1.201 165 A CA 1.277 53.368 52.037 0.090 0.000 0.824 165 A CB 0.109 19.161 19.000 0.086 0.000 0.838 165 A HN 1.382 nan 8.150 nan 0.000 0.485 166 L N -0.669 120.630 121.223 0.127 0.000 2.439 166 L HA 0.553 4.892 4.340 -0.000 0.000 0.270 166 L C 0.545 177.446 176.870 0.052 0.000 0.972 166 L CA 0.697 55.593 54.840 0.093 0.000 0.836 166 L CB 1.943 44.085 42.059 0.139 0.000 1.255 166 L HN 0.226 nan 8.230 nan 0.000 0.404 167 T N -1.122 113.427 114.554 -0.008 0.000 3.168 167 T HA 0.165 4.515 4.350 -0.000 0.000 0.261 167 T C 0.683 175.336 174.700 -0.078 0.000 0.931 167 T CA 0.548 62.635 62.100 -0.022 0.000 0.949 167 T CB -0.176 68.695 68.868 0.004 0.000 1.229 167 T HN 0.512 nan 8.240 nan 0.000 0.504 168 S N 1.109 116.758 115.700 -0.085 0.000 2.515 168 S HA 0.427 4.897 4.470 -0.000 0.000 0.285 168 S C 1.709 176.188 174.600 -0.202 0.000 1.265 168 S CA 0.956 59.090 58.200 -0.111 0.000 1.079 168 S CB -0.603 62.547 63.200 -0.084 0.000 0.877 168 S HN 1.498 nan 8.310 nan 0.000 0.493 169 G N 3.261 111.915 108.800 -0.243 0.000 2.284 169 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.247 169 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.247 169 G C 0.209 174.754 174.900 -0.592 0.000 1.012 169 G CA 0.039 44.890 45.100 -0.416 0.000 0.618 169 G HN 1.152 nan 8.290 nan 0.000 0.521 170 V N 1.515 121.186 119.914 -0.406 0.000 2.540 170 V HA 0.285 4.405 4.120 -0.000 0.000 0.297 170 V C 0.543 176.557 176.094 -0.133 0.000 1.024 170 V CA 0.616 62.707 62.300 -0.347 0.000 1.105 170 V CB 0.438 32.138 31.823 -0.205 0.000 0.938 170 V HN 0.458 nan 8.190 nan 0.000 0.482 171 H N 2.113 121.116 119.070 -0.111 0.000 2.791 171 H HA 0.269 4.825 4.556 -0.000 0.000 0.272 171 H C -0.126 175.153 175.328 -0.082 0.000 1.188 171 H CA -0.661 55.293 56.048 -0.157 0.000 1.436 171 H CB 1.013 30.648 29.762 -0.213 0.000 1.467 171 H HN 0.635 nan 8.280 nan 0.000 0.500 172 T N 3.751 118.348 114.554 0.073 0.000 2.761 172 T HA 0.113 4.463 4.350 -0.000 0.000 0.296 172 T C 0.157 174.851 174.700 -0.011 0.000 0.934 172 T CA -0.031 62.151 62.100 0.137 0.000 1.091 172 T CB 0.150 69.092 68.868 0.123 0.000 0.896 172 T HN 0.198 nan 8.240 nan 0.000 0.515 173 F N 3.417 123.424 119.950 0.095 0.000 2.375 173 F HA 0.450 4.976 4.527 -0.000 0.000 0.317 173 F C -1.693 174.140 175.800 0.055 0.000 1.124 173 F CA -2.322 55.717 58.000 0.064 0.000 1.050 173 F CB 0.140 39.184 39.000 0.075 0.000 1.314 173 F HN 0.330 nan 8.300 nan 0.000 0.511 174 P HA 0.329 nan 4.420 nan 0.000 0.287 174 P C -0.975 176.420 177.300 0.158 0.000 1.281 174 P CA -0.367 62.823 63.100 0.151 0.000 0.781 174 P CB 0.847 32.619 31.700 0.120 0.000 0.903 175 A N 3.254 126.140 122.820 0.110 0.000 2.433 175 A HA 0.432 4.752 4.320 -0.000 0.000 0.250 175 A C 0.259 177.906 177.584 0.105 0.000 1.113 175 A CA 0.267 52.373 52.037 0.114 0.000 0.794 175 A CB -0.160 18.833 19.000 -0.012 0.000 1.067 175 A HN 0.503 nan 8.150 nan 0.000 0.510 176 V N -2.163 117.851 119.914 0.166 0.000 3.087 176 V HA 0.669 4.789 4.120 -0.000 0.000 0.306 176 V C -0.804 175.462 176.094 0.286 0.000 1.187 176 V CA -1.028 61.382 62.300 0.183 0.000 0.999 176 V CB 1.830 33.729 31.823 0.127 0.000 1.049 176 V HN 0.939 nan 8.190 nan 0.000 0.431 177 L N 2.998 124.359 121.223 0.230 0.000 2.295 177 L HA 0.560 4.900 4.340 -0.000 0.000 0.281 177 L C 0.137 177.036 176.870 0.048 0.000 1.018 177 L CA 0.144 55.068 54.840 0.140 0.000 0.841 177 L CB 1.253 43.402 42.059 0.151 0.000 1.218 177 L HN 1.041 nan 8.230 nan 0.000 0.424 178 Q N 1.966 121.772 119.800 0.009 0.000 2.272 178 Q HA 0.219 4.558 4.340 -0.000 0.000 0.192 178 Q C 0.789 176.771 176.000 -0.029 0.000 1.059 178 Q CA -0.534 55.268 55.803 -0.001 0.000 1.084 178 Q CB 0.607 29.344 28.738 -0.002 0.000 1.139 178 Q HN 0.558 nan 8.270 nan 0.000 0.593 179 S N 0.366 116.051 115.700 -0.024 0.000 2.786 179 S HA -0.032 4.438 4.470 -0.000 0.000 0.223 179 S C 0.942 175.509 174.600 -0.054 0.000 0.956 179 S CA 0.457 58.636 58.200 -0.034 0.000 0.961 179 S CB -0.259 62.928 63.200 -0.022 0.000 0.784 179 S HN 0.589 nan 8.310 nan 0.000 0.519 180 S N -0.277 115.381 115.700 -0.070 0.000 2.539 180 S HA 0.413 4.883 4.470 -0.000 0.000 0.221 180 S C 1.475 175.986 174.600 -0.149 0.000 0.987 180 S CA 0.269 58.415 58.200 -0.090 0.000 0.929 180 S CB 0.186 63.345 63.200 -0.067 0.000 0.832 180 S HN 0.601 nan 8.310 nan 0.000 0.492 181 G N 0.706 109.399 108.800 -0.179 0.000 2.168 181 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.263 181 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.263 181 G C -0.284 174.369 174.900 -0.412 0.000 0.977 181 G CA 0.692 45.623 45.100 -0.281 0.000 0.659 181 G HN 0.498 nan 8.290 nan 0.000 0.533 182 L N -0.802 120.230 121.223 -0.318 0.000 2.341 182 L HA 0.768 5.108 4.340 -0.000 0.000 0.267 182 L C 0.142 176.821 176.870 -0.318 0.000 1.009 182 L CA -1.544 53.108 54.840 -0.314 0.000 0.819 182 L CB 1.238 43.196 42.059 -0.169 0.000 1.323 182 L HN 0.073 nan 8.230 nan 0.000 0.425 183 Y N 0.228 120.345 120.300 -0.305 0.000 2.316 183 Y HA 0.613 5.163 4.550 -0.000 0.000 0.324 183 Y C 0.410 175.988 175.900 -0.537 0.000 1.267 183 Y CA -0.780 56.980 58.100 -0.567 0.000 1.311 183 Y CB 1.516 39.353 38.460 -1.038 0.000 1.267 183 Y HN 0.533 nan 8.280 nan 0.000 0.516 184 S N 1.855 117.613 115.700 0.098 0.000 2.584 184 S HA 0.597 5.067 4.470 -0.000 0.000 0.282 184 S C -1.695 173.100 174.600 0.326 0.000 1.138 184 S CA -1.028 57.375 58.200 0.338 0.000 0.987 184 S CB -0.256 63.066 63.200 0.203 0.000 1.137 184 S HN 0.636 nan 8.310 nan 0.000 0.457 185 L N 0.150 121.605 121.223 0.387 0.000 2.341 185 L HA 1.003 5.343 4.340 -0.000 0.000 0.267 185 L C -0.196 176.792 176.870 0.197 0.000 1.009 185 L CA -0.696 54.300 54.840 0.260 0.000 0.819 185 L CB 1.609 43.834 42.059 0.276 0.000 1.323 185 L HN 0.526 nan 8.230 nan 0.000 0.425 186 S N 0.511 116.297 115.700 0.143 0.000 2.654 186 S HA 0.787 5.257 4.470 -0.000 0.000 0.283 186 S C -0.289 174.478 174.600 0.279 0.000 1.180 186 S CA -0.676 57.588 58.200 0.107 0.000 1.021 186 S CB 1.441 64.573 63.200 -0.113 0.000 1.018 186 S HN 0.827 nan 8.310 nan 0.000 0.532 187 S N 0.787 116.675 115.700 0.314 0.000 2.572 187 S HA 0.703 5.172 4.470 -0.000 0.000 0.274 187 S C -0.845 174.030 174.600 0.457 0.000 1.150 187 S CA -0.587 57.894 58.200 0.468 0.000 0.944 187 S CB 0.666 64.137 63.200 0.452 0.000 1.071 187 S HN 0.930 nan 8.310 nan 0.000 0.479 188 V N 1.621 121.759 119.914 0.374 0.000 3.156 188 V HA 1.047 5.167 4.120 -0.000 0.000 0.310 188 V C -0.917 175.037 176.094 -0.233 0.000 1.234 188 V CA -0.610 61.758 62.300 0.114 0.000 1.065 188 V CB 1.393 33.302 31.823 0.143 0.000 1.088 188 V HN 1.279 nan 8.190 nan 0.000 0.451 189 V N 0.947 120.603 119.914 -0.430 0.000 2.903 189 V HA 0.636 4.756 4.120 -0.000 0.000 0.289 189 V C -0.322 175.484 176.094 -0.480 0.000 1.355 189 V CA 0.563 62.501 62.300 -0.603 0.000 0.953 189 V CB 2.093 33.307 31.823 -1.016 0.000 1.102 189 V HN 1.841 nan 8.190 nan 0.000 0.435 190 T N 4.066 118.382 114.554 -0.396 0.000 2.889 190 T HA 0.812 5.162 4.350 -0.000 0.000 0.291 190 T C -0.221 174.301 174.700 -0.297 0.000 0.995 190 T CA 0.177 62.107 62.100 -0.284 0.000 1.092 190 T CB 1.321 70.064 68.868 -0.208 0.000 0.954 190 T HN 1.958 nan 8.240 nan 0.000 0.506 191 V N -0.723 119.050 119.914 -0.236 0.000 3.188 191 V HA 0.824 4.944 4.120 -0.000 0.000 0.305 191 V C -3.035 173.014 176.094 -0.075 0.000 1.232 191 V CA -2.802 59.384 62.300 -0.190 0.000 1.043 191 V CB 1.864 33.496 31.823 -0.319 0.000 1.068 191 V HN 0.841 nan 8.190 nan 0.000 0.439 192 P HA 0.296 nan 4.420 nan 0.000 0.279 192 P C 0.481 177.802 177.300 0.034 0.000 1.239 192 P CA 0.033 63.137 63.100 0.007 0.000 0.789 192 P CB 1.695 33.405 31.700 0.016 0.000 0.933 193 S N 1.429 117.142 115.700 0.022 0.000 2.442 193 S HA -0.125 4.345 4.470 -0.000 0.000 0.236 193 S C 1.981 176.603 174.600 0.037 0.000 1.007 193 S CA 1.338 59.557 58.200 0.031 0.000 0.965 193 S CB -0.559 62.652 63.200 0.019 0.000 0.773 193 S HN 0.648 nan 8.310 nan 0.000 0.504 194 S N 1.221 116.939 115.700 0.030 0.000 2.423 194 S HA -0.000 4.469 4.470 -0.000 0.000 0.231 194 S C 1.348 175.967 174.600 0.033 0.000 1.014 194 S CA 0.810 59.026 58.200 0.026 0.000 0.965 194 S CB -0.165 63.047 63.200 0.019 0.000 0.785 194 S HN 0.402 nan 8.310 nan 0.000 0.495 195 S N 1.167 116.901 115.700 0.056 0.000 2.602 195 S HA 0.400 4.870 4.470 -0.000 0.000 0.246 195 S C -0.194 174.456 174.600 0.083 0.000 1.009 195 S CA -0.289 57.950 58.200 0.065 0.000 1.052 195 S CB -0.100 63.165 63.200 0.109 0.000 0.778 195 S HN 0.387 nan 8.310 nan 0.000 0.455 196 L N 1.269 122.535 121.223 0.071 0.000 2.265 196 L HA 0.477 4.817 4.340 -0.000 0.000 0.288 196 L C 1.328 178.216 176.870 0.029 0.000 1.058 196 L CA -0.143 54.745 54.840 0.079 0.000 0.809 196 L CB 0.936 43.040 42.059 0.075 0.000 1.179 196 L HN 0.452 nan 8.230 nan 0.000 0.429 197 G N 1.604 110.409 108.800 0.008 0.000 2.234 197 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.260 197 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.260 197 G C 0.891 175.767 174.900 -0.040 0.000 0.987 197 G CA 0.936 46.029 45.100 -0.012 0.000 0.625 197 G HN 0.666 nan 8.290 nan 0.000 0.532 198 T N -1.976 112.546 114.554 -0.055 0.000 2.925 198 T HA 0.367 4.717 4.350 -0.000 0.000 0.245 198 T C 1.130 175.765 174.700 -0.109 0.000 1.025 198 T CA 1.624 63.688 62.100 -0.061 0.000 1.149 198 T CB 0.239 69.085 68.868 -0.037 0.000 0.866 198 T HN 0.553 nan 8.240 nan 0.000 0.437 199 K N 1.704 121.991 120.400 -0.189 0.000 2.098 199 K HA 0.499 4.819 4.320 -0.000 0.000 0.258 199 K C -0.555 175.755 176.600 -0.483 0.000 0.973 199 K CA -0.458 55.657 56.287 -0.287 0.000 0.898 199 K CB 1.705 34.027 32.500 -0.296 0.000 1.057 199 K HN 0.161 nan 8.250 nan 0.000 0.447 200 T N 3.015 117.346 114.554 -0.372 0.000 2.799 200 T HA 0.363 4.713 4.350 -0.000 0.000 0.286 200 T C -1.269 173.247 174.700 -0.307 0.000 0.973 200 T CA -0.327 61.594 62.100 -0.299 0.000 1.035 200 T CB 0.098 68.903 68.868 -0.106 0.000 0.932 200 T HN 0.355 nan 8.240 nan 0.000 0.469 201 Y N 3.473 123.844 120.300 0.118 0.000 2.402 201 Y HA 0.373 4.923 4.550 -0.000 0.000 0.332 201 Y C 0.951 176.989 175.900 0.229 0.000 0.960 201 Y CA -0.959 57.269 58.100 0.214 0.000 1.228 201 Y CB 1.009 39.613 38.460 0.241 0.000 1.120 201 Y HN 0.556 nan 8.280 nan 0.000 0.491 202 T N 1.684 116.433 114.554 0.326 0.000 2.902 202 T HA 0.186 4.535 4.350 -0.000 0.000 0.283 202 T C -0.377 174.247 174.700 -0.127 0.000 1.009 202 T CA -0.543 61.616 62.100 0.099 0.000 1.051 202 T CB 1.280 70.172 68.868 0.040 0.000 0.999 202 T HN 0.736 nan 8.240 nan 0.000 0.474 203 c N 4.968 123.342 118.600 -0.377 0.000 2.364 203 c HA 0.256 4.826 4.570 -0.000 0.000 0.405 203 c C 0.448 174.248 174.090 -0.484 0.000 1.122 203 c CA -1.148 54.692 56.329 -0.816 0.000 1.601 203 c CB -2.228 39.824 42.510 -0.763 0.000 1.601 203 c HN 0.712 nan 8.230 nan 0.000 0.509 204 N N 3.290 121.771 118.700 -0.364 0.000 2.410 204 N HA 0.060 4.799 4.740 -0.000 0.000 0.281 204 N C -0.068 175.313 175.510 -0.215 0.000 1.241 204 N CA 0.273 53.196 53.050 -0.213 0.000 0.998 204 N CB 0.831 39.245 38.487 -0.121 0.000 1.376 204 N HN 0.456 nan 8.380 nan 0.000 0.490 205 V N 1.550 121.343 119.914 -0.202 0.000 2.644 205 V HA 0.241 4.361 4.120 -0.000 0.000 0.295 205 V C 0.285 176.311 176.094 -0.113 0.000 1.053 205 V CA -0.551 61.646 62.300 -0.171 0.000 0.987 205 V CB 1.895 33.605 31.823 -0.189 0.000 1.006 205 V HN 0.495 nan 8.190 nan 0.000 0.472 206 D N 0.390 120.735 120.400 -0.091 0.000 2.738 206 D HA 0.524 5.164 4.640 -0.000 0.000 0.237 206 D C -1.253 175.039 176.300 -0.013 0.000 1.123 206 D CA -0.444 53.526 54.000 -0.050 0.000 0.856 206 D CB 1.654 42.422 40.800 -0.053 0.000 1.552 206 D HN 0.712 nan 8.370 nan 0.000 0.480 207 H N 2.631 121.643 119.070 -0.096 0.000 3.092 207 H HA 0.286 4.841 4.556 -0.000 0.000 0.308 207 H C 0.392 175.693 175.328 -0.046 0.000 1.047 207 H CA -0.586 55.412 56.048 -0.084 0.000 1.466 207 H CB 1.127 30.844 29.762 -0.075 0.000 1.597 207 H HN 0.164 nan 8.280 nan 0.000 0.512 208 K N 3.784 124.026 120.400 -0.263 0.000 2.057 208 K HA -0.023 4.296 4.320 -0.000 0.000 0.207 208 K C -0.964 175.539 176.600 -0.162 0.000 1.049 208 K CA 1.246 57.425 56.287 -0.179 0.000 0.931 208 K CB -0.753 31.650 32.500 -0.162 0.000 0.714 208 K HN 0.531 nan 8.250 nan 0.000 0.440 209 P HA -0.090 nan 4.420 nan 0.000 0.213 209 P C 0.295 177.611 177.300 0.026 0.000 1.170 209 P CA 1.092 64.119 63.100 -0.122 0.000 0.898 209 P CB -0.060 31.540 31.700 -0.166 0.000 0.787 210 S N -0.841 114.967 115.700 0.179 0.000 2.525 210 S HA 0.212 4.682 4.470 -0.000 0.000 0.290 210 S C -0.082 174.605 174.600 0.146 0.000 1.152 210 S CA -0.946 57.363 58.200 0.182 0.000 1.072 210 S CB 0.479 63.813 63.200 0.223 0.000 1.027 210 S HN 0.048 nan 8.310 nan 0.000 0.500 211 N N 1.889 120.633 118.700 0.073 0.000 2.416 211 N HA 0.191 4.931 4.740 -0.000 0.000 0.271 211 N C -1.158 174.379 175.510 0.046 0.000 1.245 211 N CA 0.241 53.318 53.050 0.044 0.000 0.940 211 N CB 0.113 38.613 38.487 0.022 0.000 1.175 211 N HN 0.662 nan 8.380 nan 0.000 0.483 212 T N 2.700 117.286 114.554 0.053 0.000 3.295 212 T HA 0.261 4.611 4.350 -0.000 0.000 0.331 212 T C -1.337 173.369 174.700 0.010 0.000 1.142 212 T CA -0.733 61.384 62.100 0.027 0.000 1.078 212 T CB 1.459 70.341 68.868 0.024 0.000 1.150 212 T HN 0.331 nan 8.240 nan 0.000 0.465 213 K N 2.174 122.561 120.400 -0.022 0.000 2.668 213 K HA 0.639 4.959 4.320 -0.000 0.000 0.246 213 K C -0.876 175.687 176.600 -0.061 0.000 0.976 213 K CA -0.490 55.773 56.287 -0.041 0.000 0.902 213 K CB 1.764 34.244 32.500 -0.034 0.000 1.172 213 K HN 0.400 nan 8.250 nan 0.000 0.452 214 V N 1.340 121.202 119.914 -0.088 0.000 2.850 214 V HA 0.565 4.685 4.120 -0.000 0.000 0.315 214 V C -0.365 175.658 176.094 -0.118 0.000 1.064 214 V CA -0.771 61.468 62.300 -0.103 0.000 0.979 214 V CB 2.035 33.779 31.823 -0.131 0.000 1.039 214 V HN 0.649 nan 8.190 nan 0.000 0.452 215 D N 0.673 121.010 120.400 -0.106 0.000 2.523 215 D HA 0.848 5.487 4.640 -0.000 0.000 0.236 215 D C -0.794 175.446 176.300 -0.100 0.000 1.094 215 D CA -0.609 53.325 54.000 -0.110 0.000 0.942 215 D CB 2.228 42.984 40.800 -0.073 0.000 1.447 215 D HN 0.524 nan 8.370 nan 0.000 0.479 216 K N -0.377 119.964 120.400 -0.098 0.000 2.658 216 K HA 0.597 4.917 4.320 -0.000 0.000 0.293 216 K C -1.530 175.064 176.600 -0.009 0.000 1.026 216 K CA -0.592 55.664 56.287 -0.052 0.000 0.871 216 K CB 1.729 34.189 32.500 -0.067 0.000 1.524 216 K HN 0.414 nan 8.250 nan 0.000 0.400 217 R N -0.499 120.031 120.500 0.050 0.000 3.003 217 R HA 0.763 5.103 4.340 -0.000 0.000 0.251 217 R C -1.056 175.336 176.300 0.153 0.000 1.265 217 R CA -1.114 55.055 56.100 0.116 0.000 1.026 217 R CB 1.497 31.848 30.300 0.085 0.000 1.307 217 R HN 0.373 nan 8.270 nan 0.000 0.475 218 V N -1.011 119.013 119.914 0.183 0.000 2.925 218 V HA 0.851 4.971 4.120 -0.000 0.000 0.311 218 V C -1.105 175.066 176.094 0.129 0.000 1.104 218 V CA -0.639 61.766 62.300 0.175 0.000 0.954 218 V CB 1.883 33.847 31.823 0.236 0.000 1.022 218 V HN 0.843 nan 8.190 nan 0.000 0.427 219 E N 1.959 122.219 120.200 0.101 0.000 2.431 219 E HA 0.749 5.099 4.350 -0.000 0.000 0.287 219 E C -1.108 175.528 176.600 0.060 0.000 1.032 219 E CA 0.376 56.821 56.400 0.074 0.000 0.839 219 E CB 2.051 31.785 29.700 0.057 0.000 1.218 219 E HN 1.333 nan 8.360 nan 0.000 0.424 220 S N 0.000 115.730 115.700 0.050 0.000 2.498 220 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 220 S CA 0.000 58.224 58.200 0.039 0.000 1.107 220 S CB 0.000 63.224 63.200 0.041 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517