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 3grk_1_D DATA FIRST_RESID 6 DATA SEQUENCE GLLQGKRGLI LGVANNRSIA WGIAKAAREA GAELAFTYQG DALKKRVEPL DATA SEQUENCE AEELGAFVAG HCDVADAASI DAVFETLEKK WGKLDFLVHA IGFSDKDELT DATA SEQUENCE GRYIDTSEAN FTNTMLISVY SLTAVSRRAE KLMADGGSIL TLTYYGAEKV DATA SEQUENCE MPNYNVMGVA KAALEASVKY LAVDLGPQNI RVNAISAGPI KTLAAXXXGD DATA SEQUENCE FRYILKWNEY NAPLRRTVTI DEVGDVGLYF LSDLSRSVTG EVHHADSGYH DATA SEQUENCE VIGM 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 6 G C 0.000 174.888 174.900 -0.019 0.000 0.946 6 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 7 L N 0.607 121.815 121.223 -0.025 0.000 2.478 7 L HA 0.241 4.583 4.340 0.003 0.000 0.223 7 L C 1.484 178.329 176.870 -0.041 0.000 1.140 7 L CA 0.805 55.626 54.840 -0.031 0.000 0.842 7 L CB -0.013 42.026 42.059 -0.034 0.000 0.953 7 L HN 0.425 nan 8.230 nan 0.000 0.452 8 L N -0.886 120.314 121.223 -0.039 0.000 3.202 8 L HA 0.234 4.576 4.340 0.003 0.000 0.278 8 L C 0.188 177.055 176.870 -0.005 0.000 1.268 8 L CA -0.327 54.496 54.840 -0.030 0.000 1.034 8 L CB 0.373 42.397 42.059 -0.058 0.000 1.407 8 L HN 0.080 nan 8.230 nan 0.000 0.581 9 Q N 0.953 120.745 119.800 -0.013 0.000 2.311 9 Q HA 0.346 4.688 4.340 0.003 0.000 0.272 9 Q C 1.169 177.156 176.000 -0.021 0.000 1.012 9 Q CA 1.243 57.036 55.803 -0.016 0.000 0.891 9 Q CB 0.829 29.557 28.738 -0.016 0.000 1.201 9 Q HN 0.383 nan 8.270 nan 0.000 0.391 10 G N 3.095 111.874 108.800 -0.035 0.000 2.198 10 G HA2 -0.262 3.700 3.960 0.003 0.000 0.257 10 G HA3 -0.262 3.700 3.960 0.003 0.000 0.257 10 G C -0.572 174.291 174.900 -0.063 0.000 1.042 10 G CA 0.248 45.316 45.100 -0.054 0.000 0.791 10 G HN 0.481 nan 8.290 nan 0.000 0.502 11 K N -0.816 119.551 120.400 -0.055 0.000 2.469 11 K HA 0.664 4.985 4.320 0.003 0.000 0.254 11 K C -0.175 176.365 176.600 -0.100 0.000 0.939 11 K CA -0.972 55.300 56.287 -0.025 0.000 0.812 11 K CB 2.077 34.642 32.500 0.108 0.000 1.301 11 K HN 0.194 nan 8.250 nan 0.000 0.433 12 R N 0.192 120.527 120.500 -0.276 0.000 2.575 12 R HA 0.619 4.961 4.340 0.003 0.000 0.293 12 R C -0.669 175.157 176.300 -0.790 0.000 0.983 12 R CA -0.781 54.908 56.100 -0.685 0.000 0.887 12 R CB 2.224 31.759 30.300 -1.275 0.000 1.184 12 R HN 0.799 nan 8.270 nan 0.000 0.445 13 G N 1.491 109.695 108.800 -0.994 0.000 2.690 13 G HA2 0.493 4.455 3.960 0.003 0.000 0.293 13 G HA3 0.493 4.455 3.960 0.003 0.000 0.293 13 G C -2.109 172.587 174.900 -0.340 0.000 1.399 13 G CA -0.638 43.667 45.100 -1.325 0.000 0.890 13 G HN 0.350 nan 8.290 nan 0.000 0.485 14 L N 0.834 121.969 121.223 -0.146 0.000 2.275 14 L HA 0.759 5.101 4.340 0.003 0.000 0.288 14 L C -0.833 176.112 176.870 0.125 0.000 1.046 14 L CA -0.789 54.081 54.840 0.049 0.000 0.805 14 L CB 1.028 43.064 42.059 -0.039 0.000 1.193 14 L HN 0.339 nan 8.230 nan 0.000 0.426 15 I N 6.003 126.696 120.570 0.204 0.000 2.354 15 I HA 0.379 4.551 4.170 0.003 0.000 0.292 15 I C -0.668 175.464 176.117 0.026 0.000 0.989 15 I CA -0.079 61.302 61.300 0.135 0.000 1.188 15 I CB 1.486 39.540 38.000 0.091 0.000 1.342 15 I HN 0.450 nan 8.210 nan 0.000 0.457 16 L N 6.104 127.331 121.223 0.006 0.000 2.296 16 L HA 0.727 5.069 4.340 0.003 0.000 0.286 16 L C 0.915 177.733 176.870 -0.086 0.000 1.023 16 L CA -0.041 54.776 54.840 -0.039 0.000 0.812 16 L CB 1.493 43.554 42.059 0.003 0.000 1.223 16 L HN 0.876 nan 8.230 nan 0.000 0.421 17 G N 2.138 110.880 108.800 -0.098 0.000 2.192 17 G HA2 -0.203 3.759 3.960 0.003 0.000 0.193 17 G HA3 -0.203 3.759 3.960 0.003 0.000 0.193 17 G C 0.039 174.883 174.900 -0.093 0.000 0.999 17 G CA -0.411 44.632 45.100 -0.094 0.000 0.659 17 G HN 0.352 nan 8.290 nan 0.000 0.503 18 V N 1.984 121.804 119.914 -0.156 0.000 2.393 18 V HA 0.423 4.544 4.120 0.003 0.000 0.257 18 V C 1.525 177.560 176.094 -0.097 0.000 1.040 18 V CA 1.304 63.501 62.300 -0.173 0.000 1.097 18 V CB 0.411 31.941 31.823 -0.489 0.000 1.101 18 V HN 0.845 nan 8.190 nan 0.000 0.479 19 A N 4.829 127.610 122.820 -0.066 0.000 2.197 19 A HA 0.331 4.652 4.320 0.003 0.000 0.210 19 A C 0.780 178.310 177.584 -0.091 0.000 1.180 19 A CA 0.652 52.656 52.037 -0.054 0.000 0.846 19 A CB -0.039 18.938 19.000 -0.038 0.000 0.884 19 A HN 0.866 nan 8.150 nan 0.000 0.487 20 N N -1.697 116.920 118.700 -0.138 0.000 3.339 20 N HA 0.107 4.849 4.740 0.003 0.000 0.275 20 N C -0.929 174.338 175.510 -0.406 0.000 1.514 20 N CA -0.145 52.769 53.050 -0.226 0.000 0.879 20 N CB -0.023 38.374 38.487 -0.149 0.000 1.557 20 N HN -0.063 nan 8.380 nan 0.000 0.524 21 N N -0.874 117.493 118.700 -0.554 0.000 2.321 21 N HA 0.125 4.867 4.740 0.003 0.000 0.242 21 N C -0.321 174.995 175.510 -0.324 0.000 1.141 21 N CA -0.369 52.075 53.050 -1.011 0.000 0.864 21 N CB -0.127 37.691 38.487 -1.116 0.000 1.100 21 N HN 0.772 nan 8.380 nan 0.000 0.510 22 R N -1.379 119.059 120.500 -0.103 0.000 2.572 22 R HA 0.261 4.603 4.340 0.003 0.000 0.370 22 R C -0.260 176.090 176.300 0.083 0.000 1.005 22 R CA -0.450 55.671 56.100 0.034 0.000 1.146 22 R CB -0.127 30.171 30.300 -0.004 0.000 1.390 22 R HN 0.156 nan 8.270 nan 0.000 0.553 23 S N -0.521 115.250 115.700 0.118 0.000 2.681 23 S HA 0.402 4.874 4.470 0.003 0.000 0.299 23 S C 1.132 175.815 174.600 0.139 0.000 1.113 23 S CA -0.972 57.286 58.200 0.098 0.000 1.013 23 S CB 1.219 64.452 63.200 0.056 0.000 1.076 23 S HN 0.125 nan 8.310 nan 0.000 0.534 24 I N 1.129 121.755 120.570 0.093 0.000 2.361 24 I HA -0.160 4.012 4.170 0.003 0.000 0.251 24 I C 2.848 179.016 176.117 0.085 0.000 1.133 24 I CA 1.475 62.829 61.300 0.090 0.000 1.413 24 I CB -0.803 37.242 38.000 0.075 0.000 1.073 24 I HN 0.871 nan 8.210 nan 0.000 0.424 25 A N 0.907 123.771 122.820 0.073 0.000 1.883 25 A HA -0.280 4.042 4.320 0.003 0.000 0.217 25 A C 2.289 179.919 177.584 0.077 0.000 1.186 25 A CA 1.683 53.748 52.037 0.046 0.000 0.624 25 A CB -1.203 17.795 19.000 -0.003 0.000 0.822 25 A HN 0.742 nan 8.150 nan 0.000 0.444 26 W N 0.700 121.964 121.300 -0.059 0.000 2.381 26 W HA -0.131 4.531 4.660 0.003 0.000 0.301 26 W C 2.078 178.614 176.519 0.029 0.000 1.205 26 W CA 1.541 58.869 57.345 -0.028 0.000 1.285 26 W CB -0.547 28.904 29.460 -0.015 0.000 1.133 26 W HN 0.375 nan 8.180 nan 0.000 0.521 27 G N 1.456 110.293 108.800 0.061 0.000 2.476 27 G HA2 -0.320 3.641 3.960 0.003 0.000 0.218 27 G HA3 -0.320 3.641 3.960 0.003 0.000 0.218 27 G C 1.508 176.354 174.900 -0.090 0.000 1.164 27 G CA 1.631 46.713 45.100 -0.030 0.000 0.768 27 G HN 0.331 nan 8.290 nan 0.000 0.560 28 I N 1.252 121.801 120.570 -0.035 0.000 2.286 28 I HA -0.083 4.089 4.170 0.003 0.000 0.245 28 I C 3.306 179.389 176.117 -0.056 0.000 1.104 28 I CA 0.787 62.073 61.300 -0.024 0.000 1.397 28 I CB -0.305 37.712 38.000 0.028 0.000 1.072 28 I HN 0.242 nan 8.210 nan 0.000 0.417 29 A N 1.036 123.809 122.820 -0.078 0.000 1.859 29 A HA -0.320 4.001 4.320 0.003 0.000 0.217 29 A C 2.369 179.842 177.584 -0.185 0.000 1.198 29 A CA 2.341 54.353 52.037 -0.042 0.000 0.629 29 A CB -0.702 18.270 19.000 -0.047 0.000 0.830 29 A HN 0.322 nan 8.150 nan 0.000 0.446 30 K N -0.709 119.399 120.400 -0.487 0.000 2.032 30 K HA -0.123 4.199 4.320 0.003 0.000 0.209 30 K C 2.176 178.652 176.600 -0.207 0.000 1.048 30 K CA 1.392 57.399 56.287 -0.468 0.000 0.927 30 K CB -0.333 31.779 32.500 -0.647 0.000 0.712 30 K HN 0.423 nan 8.250 nan 0.000 0.441 31 A N 0.649 123.378 122.820 -0.153 0.000 1.898 31 A HA -0.065 4.257 4.320 0.003 0.000 0.216 31 A C 2.274 179.817 177.584 -0.069 0.000 1.181 31 A CA 1.741 53.727 52.037 -0.084 0.000 0.620 31 A CB -0.742 18.224 19.000 -0.056 0.000 0.819 31 A HN 0.450 nan 8.150 nan 0.000 0.442 32 A N -0.171 122.609 122.820 -0.068 0.000 1.902 32 A HA -0.141 4.181 4.320 0.003 0.000 0.217 32 A C 2.189 179.772 177.584 -0.003 0.000 1.181 32 A CA 2.111 54.114 52.037 -0.056 0.000 0.623 32 A CB -0.426 18.560 19.000 -0.023 0.000 0.818 32 A HN 0.440 nan 8.150 nan 0.000 0.443 33 R N 0.446 120.948 120.500 0.003 0.000 2.066 33 R HA -0.087 4.254 4.340 0.003 0.000 0.232 33 R C 1.778 178.072 176.300 -0.011 0.000 1.131 33 R CA 2.104 58.209 56.100 0.008 0.000 0.955 33 R CB -0.814 29.481 30.300 -0.010 0.000 0.851 33 R HN 0.650 nan 8.270 nan 0.000 0.432 34 E N -0.637 119.545 120.200 -0.031 0.000 2.267 34 E HA -0.112 4.239 4.350 0.003 0.000 0.197 34 E C 0.987 177.576 176.600 -0.019 0.000 0.998 34 E CA 1.106 57.492 56.400 -0.024 0.000 0.830 34 E CB -0.048 29.634 29.700 -0.030 0.000 0.751 34 E HN 0.466 nan 8.360 nan 0.000 0.491 35 A N -0.289 122.517 122.820 -0.024 0.000 2.379 35 A HA 0.393 4.715 4.320 0.003 0.000 0.236 35 A C 1.438 179.012 177.584 -0.017 0.000 1.272 35 A CA 0.543 52.565 52.037 -0.025 0.000 0.886 35 A CB -0.024 18.952 19.000 -0.041 0.000 0.962 35 A HN 0.277 nan 8.150 nan 0.000 0.504 36 G N -1.895 106.901 108.800 -0.007 0.000 2.159 36 G HA2 0.116 4.077 3.960 0.003 0.000 0.227 36 G HA3 0.116 4.077 3.960 0.003 0.000 0.227 36 G C 0.422 175.326 174.900 0.007 0.000 0.986 36 G CA 0.139 45.237 45.100 -0.003 0.000 0.651 36 G HN 1.546 nan 8.290 nan 0.000 0.523 37 A N -0.016 122.825 122.820 0.034 0.000 2.351 37 A HA 0.658 4.980 4.320 0.003 0.000 0.257 37 A C 0.346 177.962 177.584 0.053 0.000 1.087 37 A CA -0.035 52.054 52.037 0.087 0.000 0.798 37 A CB 0.417 19.556 19.000 0.232 0.000 1.033 37 A HN 0.431 nan 8.150 nan 0.000 0.488 38 E N 1.144 121.330 120.200 -0.023 0.000 2.174 38 E HA 0.454 4.806 4.350 0.003 0.000 0.282 38 E C -1.020 175.583 176.600 0.004 0.000 0.992 38 E CA -0.182 56.189 56.400 -0.048 0.000 0.803 38 E CB 1.206 30.792 29.700 -0.188 0.000 1.090 38 E HN 0.531 nan 8.360 nan 0.000 0.396 39 L N 1.685 122.997 121.223 0.148 0.000 2.344 39 L HA 0.718 5.060 4.340 0.003 0.000 0.272 39 L C -0.144 176.940 176.870 0.357 0.000 1.035 39 L CA -0.929 54.053 54.840 0.236 0.000 0.807 39 L CB 1.561 43.732 42.059 0.186 0.000 1.237 39 L HN 0.521 nan 8.230 nan 0.000 0.442 40 A N 1.875 124.938 122.820 0.403 0.000 2.371 40 A HA 0.836 5.158 4.320 0.003 0.000 0.311 40 A C -1.273 176.514 177.584 0.338 0.000 1.068 40 A CA -0.355 51.806 52.037 0.205 0.000 0.744 40 A CB 1.060 20.079 19.000 0.033 0.000 1.239 40 A HN 0.397 nan 8.150 nan 0.000 0.435 41 F N 0.800 120.731 119.950 -0.032 0.000 2.507 41 F HA 0.739 5.268 4.527 0.003 0.000 0.327 41 F C 1.031 176.764 175.800 -0.112 0.000 1.068 41 F CA -0.806 57.182 58.000 -0.019 0.000 0.965 41 F CB 2.251 41.284 39.000 0.055 0.000 1.192 41 F HN 0.706 nan 8.300 nan 0.000 0.476 42 T N -0.735 113.868 114.554 0.082 0.000 2.927 42 T HA 0.803 5.155 4.350 0.003 0.000 0.286 42 T C -1.018 173.699 174.700 0.028 0.000 1.040 42 T CA -0.536 61.516 62.100 -0.081 0.000 1.010 42 T CB 2.229 70.986 68.868 -0.185 0.000 1.177 42 T HN 0.523 nan 8.240 nan 0.000 0.546 43 Y N -1.515 118.754 120.300 -0.051 0.000 2.705 43 Y HA 0.738 5.290 4.550 0.003 0.000 0.332 43 Y C 0.804 176.672 175.900 -0.053 0.000 1.157 43 Y CA -1.226 56.855 58.100 -0.030 0.000 1.091 43 Y CB 1.376 39.840 38.460 0.006 0.000 1.301 43 Y HN 0.797 nan 8.280 nan 0.000 0.488 44 Q N 0.826 120.768 119.800 0.237 0.000 2.579 44 Q HA 0.408 4.749 4.340 0.003 0.000 0.198 44 Q C 0.952 177.199 176.000 0.412 0.000 0.769 44 Q CA 0.328 56.229 55.803 0.162 0.000 0.861 44 Q CB 0.377 29.130 28.738 0.024 0.000 1.227 44 Q HN 1.082 nan 8.270 nan 0.000 0.615 45 G N 0.534 109.475 108.800 0.235 0.000 2.699 45 G HA2 -0.084 3.877 3.960 0.003 0.000 0.246 45 G HA3 -0.084 3.877 3.960 0.003 0.000 0.246 45 G C -0.084 174.890 174.900 0.124 0.000 1.219 45 G CA 0.189 45.376 45.100 0.144 0.000 0.866 45 G HN 0.438 nan 8.290 nan 0.000 0.572 46 D N 0.333 120.749 120.400 0.026 0.000 2.194 46 D HA -0.019 4.622 4.640 0.003 0.000 0.204 46 D C 2.646 178.891 176.300 -0.091 0.000 0.964 46 D CA 1.066 55.034 54.000 -0.053 0.000 0.846 46 D CB 0.008 40.779 40.800 -0.049 0.000 0.962 46 D HN 0.341 nan 8.370 nan 0.000 0.490 47 A N 0.324 123.112 122.820 -0.054 0.000 1.902 47 A HA -0.130 4.192 4.320 0.003 0.000 0.217 47 A C 2.165 179.707 177.584 -0.071 0.000 1.181 47 A CA 0.927 52.930 52.037 -0.057 0.000 0.623 47 A CB -0.603 18.375 19.000 -0.036 0.000 0.818 47 A HN 0.234 nan 8.150 nan 0.000 0.443 48 L N -0.278 120.916 121.223 -0.048 0.000 2.201 48 L HA -0.067 4.275 4.340 0.003 0.000 0.212 48 L C 2.337 179.134 176.870 -0.121 0.000 1.105 48 L CA 1.862 56.680 54.840 -0.037 0.000 0.775 48 L CB -0.419 41.666 42.059 0.043 0.000 0.913 48 L HN 0.417 nan 8.230 nan 0.000 0.440 49 K N 0.126 120.335 120.400 -0.318 0.000 2.152 49 K HA -0.236 4.086 4.320 0.003 0.000 0.206 49 K C 2.079 178.499 176.600 -0.300 0.000 1.048 49 K CA 1.348 57.261 56.287 -0.624 0.000 0.933 49 K CB 0.011 31.906 32.500 -1.008 0.000 0.721 49 K HN 0.118 nan 8.250 nan 0.000 0.447 50 K N 0.076 120.358 120.400 -0.197 0.000 2.504 50 K HA -0.039 4.283 4.320 0.003 0.000 0.195 50 K C 1.542 178.087 176.600 -0.090 0.000 1.036 50 K CA 0.651 56.864 56.287 -0.124 0.000 0.984 50 K CB 0.259 32.700 32.500 -0.097 0.000 0.788 50 K HN 0.109 nan 8.250 nan 0.000 0.488 51 R N -1.370 119.078 120.500 -0.087 0.000 2.250 51 R HA 0.091 4.433 4.340 0.003 0.000 0.194 51 R C 1.797 178.069 176.300 -0.047 0.000 0.927 51 R CA 0.208 56.266 56.100 -0.069 0.000 1.052 51 R CB 0.484 30.744 30.300 -0.067 0.000 1.055 51 R HN -0.032 nan 8.270 nan 0.000 0.537 52 V N 1.052 120.955 119.914 -0.018 0.000 2.535 52 V HA -0.112 4.010 4.120 0.003 0.000 0.246 52 V C 2.101 178.266 176.094 0.118 0.000 1.045 52 V CA 1.439 63.787 62.300 0.081 0.000 1.058 52 V CB -0.182 31.729 31.823 0.147 0.000 0.689 52 V HN 0.277 nan 8.190 nan 0.000 0.461 53 E N 0.701 120.918 120.200 0.028 0.000 2.070 53 E HA -0.230 4.122 4.350 0.003 0.000 0.197 53 E C -0.392 176.232 176.600 0.041 0.000 1.004 53 E CA 2.157 58.569 56.400 0.020 0.000 0.805 53 E CB -0.695 28.983 29.700 -0.037 0.000 0.744 53 E HN 0.520 nan 8.360 nan 0.000 0.451 54 P HA -0.093 nan 4.420 nan 0.000 0.222 54 P C 1.172 178.512 177.300 0.066 0.000 1.153 54 P CA 0.946 64.063 63.100 0.027 0.000 0.798 54 P CB -0.003 31.693 31.700 -0.008 0.000 0.796 55 L N -0.768 120.507 121.223 0.087 0.000 2.072 55 L HA -0.078 4.264 4.340 0.003 0.000 0.205 55 L C 2.593 179.726 176.870 0.438 0.000 1.079 55 L CA 1.443 56.395 54.840 0.187 0.000 0.752 55 L CB -1.268 40.832 42.059 0.068 0.000 0.906 55 L HN -0.064 nan 8.230 nan 0.000 0.436 56 A N 0.353 123.357 122.820 0.307 0.000 1.877 56 A HA -0.282 4.040 4.320 0.003 0.000 0.216 56 A C 2.152 179.740 177.584 0.007 0.000 1.186 56 A CA 1.963 53.991 52.037 -0.015 0.000 0.620 56 A CB -0.576 18.369 19.000 -0.091 0.000 0.822 56 A HN 0.441 nan 8.150 nan 0.000 0.443 57 E N 0.450 120.687 120.200 0.061 0.000 2.068 57 E HA -0.274 4.077 4.350 0.003 0.000 0.207 57 E C 1.818 178.472 176.600 0.091 0.000 1.032 57 E CA 2.251 58.688 56.400 0.062 0.000 0.839 57 E CB -0.490 29.245 29.700 0.058 0.000 0.758 57 E HN 0.679 nan 8.360 nan 0.000 0.457 58 E N -0.537 119.756 120.200 0.155 0.000 2.136 58 E HA -0.206 4.145 4.350 0.003 0.000 0.202 58 E C 1.786 178.486 176.600 0.166 0.000 1.019 58 E CA 1.604 58.126 56.400 0.202 0.000 0.819 58 E CB -0.188 29.730 29.700 0.362 0.000 0.739 58 E HN 0.404 nan 8.360 nan 0.000 0.458 59 L N -0.781 120.534 121.223 0.152 0.000 2.667 59 L HA 0.240 4.582 4.340 0.003 0.000 0.232 59 L C 1.066 177.935 176.870 -0.001 0.000 1.138 59 L CA 0.128 55.002 54.840 0.057 0.000 0.921 59 L CB 0.416 42.498 42.059 0.039 0.000 1.180 59 L HN 0.202 nan 8.230 nan 0.000 0.487 60 G N 1.232 110.036 108.800 0.006 0.000 2.249 60 G HA2 -0.277 3.685 3.960 0.003 0.000 0.273 60 G HA3 -0.277 3.685 3.960 0.003 0.000 0.273 60 G C 0.368 175.258 174.900 -0.016 0.000 1.036 60 G CA 0.280 45.385 45.100 0.009 0.000 0.824 60 G HN 0.519 nan 8.290 nan 0.000 0.504 61 A N -0.431 122.305 122.820 -0.141 0.000 2.340 61 A HA 0.683 5.005 4.320 0.003 0.000 0.268 61 A C 0.033 177.580 177.584 -0.061 0.000 1.100 61 A CA -0.436 51.451 52.037 -0.250 0.000 0.803 61 A CB 0.573 18.984 19.000 -0.982 0.000 1.043 61 A HN 1.380 nan 8.150 nan 0.000 0.488 62 F N 3.251 123.134 119.950 -0.112 0.000 2.438 62 F HA 0.433 4.962 4.527 0.003 0.000 0.356 62 F C -0.010 175.723 175.800 -0.112 0.000 1.099 62 F CA -0.752 57.183 58.000 -0.108 0.000 1.185 62 F CB 0.819 39.721 39.000 -0.164 0.000 1.115 62 F HN 0.222 nan 8.300 nan 0.000 0.526 63 V N 8.679 128.249 119.914 -0.572 0.000 2.370 63 V HA 0.212 4.334 4.120 0.003 0.000 0.257 63 V C 1.100 176.565 176.094 -1.049 0.000 1.064 63 V CA 0.484 62.481 62.300 -0.504 0.000 0.975 63 V CB -0.103 31.632 31.823 -0.148 0.000 1.067 63 V HN 1.013 nan 8.190 nan 0.000 0.485 64 A N 4.085 126.351 122.820 -0.923 0.000 2.208 64 A HA 0.563 4.885 4.320 0.003 0.000 0.209 64 A C 1.271 178.577 177.584 -0.464 0.000 1.161 64 A CA 0.864 52.384 52.037 -0.862 0.000 0.782 64 A CB -0.328 18.349 19.000 -0.538 0.000 0.816 64 A HN 1.502 nan 8.150 nan 0.000 0.477 65 G N -1.764 106.797 108.800 -0.399 0.000 2.373 65 G HA2 0.079 4.041 3.960 0.003 0.000 0.634 65 G HA3 0.079 4.041 3.960 0.003 0.000 0.634 65 G C -0.449 173.833 174.900 -1.030 0.000 1.267 65 G CA -0.257 44.567 45.100 -0.460 0.000 1.008 65 G HN 0.971 nan 8.290 nan 0.000 0.497 66 H N -1.276 117.109 119.070 -1.142 0.000 2.897 66 H HA 0.490 5.048 4.556 0.003 0.000 0.347 66 H C 0.423 175.480 175.328 -0.452 0.000 1.068 66 H CA 1.125 56.623 56.048 -0.917 0.000 1.426 66 H CB 0.931 30.486 29.762 -0.345 0.000 1.410 66 H HN 1.195 nan 8.280 nan 0.000 0.597 67 C N 6.575 125.310 119.300 -0.943 0.000 3.432 67 C HA 0.148 4.610 4.460 0.003 0.000 0.242 67 C C -0.807 173.850 174.990 -0.554 0.000 1.152 67 C CA -0.847 57.821 59.018 -0.582 0.000 1.242 67 C CB -1.423 26.114 27.740 -0.338 0.000 1.802 67 C HN 0.938 nan 8.230 nan 0.000 0.577 68 D N 1.625 121.597 120.400 -0.713 0.000 2.382 68 D HA 0.095 4.737 4.640 0.003 0.000 0.259 68 D C 1.452 177.676 176.300 -0.128 0.000 1.224 68 D CA 0.248 54.075 54.000 -0.287 0.000 0.894 68 D CB 1.424 42.186 40.800 -0.064 0.000 1.127 68 D HN 0.547 nan 8.370 nan 0.000 0.487 69 V N 2.656 122.526 119.914 -0.072 0.000 3.141 69 V HA -0.012 4.109 4.120 0.003 0.000 0.265 69 V C 1.914 178.036 176.094 0.046 0.000 1.126 69 V CA 1.261 63.562 62.300 0.002 0.000 1.141 69 V CB -0.891 30.954 31.823 0.037 0.000 0.743 69 V HN 0.505 nan 8.190 nan 0.000 0.492 70 A N 0.460 123.294 122.820 0.024 0.000 1.935 70 A HA -0.019 4.303 4.320 0.003 0.000 0.214 70 A C 1.394 178.999 177.584 0.035 0.000 1.178 70 A CA 0.984 53.042 52.037 0.035 0.000 0.640 70 A CB -0.412 18.595 19.000 0.012 0.000 0.825 70 A HN 0.518 nan 8.150 nan 0.000 0.447 71 D N 0.426 120.843 120.400 0.028 0.000 2.416 71 D HA 0.466 5.108 4.640 0.003 0.000 0.240 71 D C 1.164 177.487 176.300 0.038 0.000 1.250 71 D CA 0.504 54.526 54.000 0.037 0.000 0.967 71 D CB 0.767 41.603 40.800 0.061 0.000 1.059 71 D HN 0.205 nan 8.370 nan 0.000 0.512 72 A N 3.850 126.698 122.820 0.046 0.000 2.024 72 A HA -0.096 4.226 4.320 0.003 0.000 0.220 72 A C 2.153 179.763 177.584 0.045 0.000 1.164 72 A CA 1.710 53.779 52.037 0.053 0.000 0.643 72 A CB -0.381 18.653 19.000 0.057 0.000 0.806 72 A HN 0.607 nan 8.150 nan 0.000 0.451 73 A N 0.458 123.302 122.820 0.040 0.000 1.902 73 A HA -0.118 4.204 4.320 0.003 0.000 0.217 73 A C 2.544 180.155 177.584 0.044 0.000 1.181 73 A CA 2.367 54.428 52.037 0.040 0.000 0.623 73 A CB -1.052 17.970 19.000 0.037 0.000 0.818 73 A HN 1.060 nan 8.150 nan 0.000 0.443 74 S N 0.163 115.889 115.700 0.044 0.000 2.368 74 S HA -0.151 4.321 4.470 0.003 0.000 0.225 74 S C 1.904 176.506 174.600 0.003 0.000 1.030 74 S CA 1.483 59.698 58.200 0.025 0.000 0.999 74 S CB -0.801 62.393 63.200 -0.011 0.000 0.844 74 S HN 0.481 nan 8.310 nan 0.000 0.459 75 I N 2.418 123.008 120.570 0.033 0.000 2.179 75 I HA -0.181 3.991 4.170 0.003 0.000 0.242 75 I C 2.386 178.619 176.117 0.194 0.000 1.088 75 I CA 1.735 63.102 61.300 0.112 0.000 1.357 75 I CB -0.557 37.512 38.000 0.115 0.000 1.051 75 I HN 0.305 nan 8.210 nan 0.000 0.409 76 D N 1.163 121.633 120.400 0.118 0.000 2.117 76 D HA -0.169 4.473 4.640 0.003 0.000 0.197 76 D C 2.246 178.613 176.300 0.111 0.000 0.987 76 D CA 1.647 55.715 54.000 0.113 0.000 0.829 76 D CB -0.061 40.774 40.800 0.058 0.000 0.961 76 D HN 0.372 nan 8.370 nan 0.000 0.460 77 A N 0.895 123.754 122.820 0.066 0.000 1.902 77 A HA -0.132 4.189 4.320 0.003 0.000 0.217 77 A C 2.584 180.171 177.584 0.005 0.000 1.181 77 A CA 1.070 53.127 52.037 0.034 0.000 0.623 77 A CB -0.737 18.274 19.000 0.020 0.000 0.818 77 A HN 0.128 nan 8.150 nan 0.000 0.443 78 V N -1.439 118.458 119.914 -0.028 0.000 2.261 78 V HA -0.219 3.903 4.120 0.003 0.000 0.246 78 V C 2.252 178.238 176.094 -0.179 0.000 1.047 78 V CA 2.058 64.264 62.300 -0.155 0.000 1.015 78 V CB -0.834 30.828 31.823 -0.269 0.000 0.642 78 V HN 0.592 nan 8.190 nan 0.000 0.446 79 F N 0.088 120.015 119.950 -0.037 0.000 2.502 79 F HA -0.068 4.460 4.527 0.003 0.000 0.298 79 F C 2.290 178.082 175.800 -0.014 0.000 1.111 79 F CA 1.390 59.378 58.000 -0.020 0.000 1.445 79 F CB -0.197 38.795 39.000 -0.012 0.000 1.081 79 F HN 0.180 nan 8.300 nan 0.000 0.558 80 E N 0.158 120.437 120.200 0.131 0.000 2.028 80 E HA -0.134 4.217 4.350 0.003 0.000 0.190 80 E C 2.162 178.779 176.600 0.028 0.000 0.984 80 E CA 1.941 58.384 56.400 0.072 0.000 0.800 80 E CB -0.398 29.333 29.700 0.052 0.000 0.758 80 E HN 0.171 nan 8.360 nan 0.000 0.448 81 T N 1.146 115.702 114.554 0.004 0.000 2.624 81 T HA -0.205 4.146 4.350 0.003 0.000 0.268 81 T C 1.846 176.514 174.700 -0.054 0.000 1.041 81 T CA 1.687 63.785 62.100 -0.003 0.000 1.159 81 T CB -0.412 68.472 68.868 0.027 0.000 0.863 81 T HN 0.127 nan 8.240 nan 0.000 0.434 82 L N 0.675 121.843 121.223 -0.091 0.000 2.131 82 L HA -0.054 4.287 4.340 0.003 0.000 0.210 82 L C 2.906 179.739 176.870 -0.061 0.000 1.092 82 L CA 1.160 55.891 54.840 -0.181 0.000 0.759 82 L CB -0.451 41.502 42.059 -0.176 0.000 0.903 82 L HN 0.216 nan 8.230 nan 0.000 0.435 83 E N 0.780 120.995 120.200 0.026 0.000 2.216 83 E HA -0.162 4.190 4.350 0.003 0.000 0.192 83 E C 1.960 178.576 176.600 0.027 0.000 0.988 83 E CA 0.867 57.305 56.400 0.065 0.000 0.834 83 E CB 0.247 29.997 29.700 0.083 0.000 0.772 83 E HN 0.449 nan 8.360 nan 0.000 0.479 84 K N 0.468 120.860 120.400 -0.013 0.000 2.025 84 K HA -0.135 4.187 4.320 0.003 0.000 0.207 84 K C 2.336 178.895 176.600 -0.069 0.000 1.049 84 K CA 1.383 57.650 56.287 -0.034 0.000 0.933 84 K CB -0.024 32.449 32.500 -0.045 0.000 0.714 84 K HN -0.070 nan 8.250 nan 0.000 0.438 85 K N -0.737 119.565 120.400 -0.164 0.000 2.044 85 K HA -0.100 4.222 4.320 0.003 0.000 0.204 85 K C 1.397 177.988 176.600 -0.015 0.000 1.049 85 K CA 1.072 57.198 56.287 -0.268 0.000 0.945 85 K CB 0.196 32.269 32.500 -0.712 0.000 0.724 85 K HN 0.162 nan 8.250 nan 0.000 0.440 86 W N -0.984 120.279 121.300 -0.063 0.000 2.866 86 W HA 0.349 5.011 4.660 0.003 0.000 0.258 86 W C 1.376 177.882 176.519 -0.022 0.000 1.183 86 W CA 0.579 57.897 57.345 -0.045 0.000 1.451 86 W CB -0.127 29.310 29.460 -0.038 0.000 0.959 86 W HN 0.456 nan 8.180 nan 0.000 0.622 87 G N 0.548 109.472 108.800 0.208 0.000 2.377 87 G HA2 -0.283 3.679 3.960 0.003 0.000 0.250 87 G HA3 -0.283 3.679 3.960 0.003 0.000 0.250 87 G C 0.645 175.618 174.900 0.123 0.000 1.039 87 G CA 1.207 46.383 45.100 0.127 0.000 0.625 87 G HN 0.121 nan 8.290 nan 0.000 0.526 88 K N -0.922 119.568 120.400 0.149 0.000 2.409 88 K HA 0.857 5.179 4.320 0.003 0.000 0.252 88 K C -1.353 175.340 176.600 0.155 0.000 1.036 88 K CA -0.938 55.416 56.287 0.112 0.000 0.871 88 K CB 2.114 34.644 32.500 0.050 0.000 1.374 88 K HN 0.401 nan 8.250 nan 0.000 0.459 89 L N 1.088 122.377 121.223 0.110 0.000 2.464 89 L HA 0.350 4.692 4.340 0.003 0.000 0.266 89 L C -0.011 176.879 176.870 0.033 0.000 0.965 89 L CA 0.065 54.963 54.840 0.096 0.000 0.833 89 L CB 1.845 44.014 42.059 0.183 0.000 1.296 89 L HN 0.575 nan 8.230 nan 0.000 0.405 90 D N 3.288 123.668 120.400 -0.034 0.000 2.323 90 D HA 0.139 4.781 4.640 0.003 0.000 0.218 90 D C -0.234 176.180 176.300 0.189 0.000 0.973 90 D CA 1.237 55.276 54.000 0.065 0.000 0.890 90 D CB 0.662 41.518 40.800 0.094 0.000 1.011 90 D HN 0.342 nan 8.370 nan 0.000 0.499 91 F N -0.366 119.618 119.950 0.057 0.000 2.662 91 F HA 0.639 5.168 4.527 0.003 0.000 0.312 91 F C -1.717 174.154 175.800 0.118 0.000 1.113 91 F CA -1.449 56.594 58.000 0.072 0.000 0.951 91 F CB 1.704 40.734 39.000 0.050 0.000 1.344 91 F HN -0.292 nan 8.300 nan 0.000 0.462 92 L N 2.904 124.320 121.223 0.321 0.000 2.470 92 L HA 0.768 5.110 4.340 0.003 0.000 0.268 92 L C -1.809 175.239 176.870 0.295 0.000 0.964 92 L CA -0.838 54.152 54.840 0.250 0.000 0.839 92 L CB 2.008 44.196 42.059 0.214 0.000 1.276 92 L HN 0.704 nan 8.230 nan 0.000 0.403 93 V N 4.083 124.172 119.914 0.291 0.000 2.394 93 V HA 0.318 4.439 4.120 0.003 0.000 0.282 93 V C -0.234 175.973 176.094 0.187 0.000 1.031 93 V CA -0.480 61.955 62.300 0.225 0.000 0.881 93 V CB 1.148 33.100 31.823 0.214 0.000 0.982 93 V HN 0.690 nan 8.190 nan 0.000 0.451 94 H N 5.195 124.307 119.070 0.070 0.000 2.673 94 H HA 0.582 5.139 4.556 0.003 0.000 0.293 94 H C -0.172 175.179 175.328 0.037 0.000 1.065 94 H CA -0.360 55.716 56.048 0.047 0.000 1.236 94 H CB 1.453 31.235 29.762 0.034 0.000 1.389 94 H HN 0.701 nan 8.280 nan 0.000 0.481 95 A N 7.871 130.525 122.820 -0.277 0.000 2.911 95 A HA 0.277 4.599 4.320 0.003 0.000 0.304 95 A C -0.333 177.083 177.584 -0.280 0.000 1.144 95 A CA -0.479 51.427 52.037 -0.219 0.000 0.988 95 A CB -0.170 18.781 19.000 -0.080 0.000 1.141 95 A HN 0.457 nan 8.150 nan 0.000 0.552 96 I N 0.629 120.869 120.570 -0.549 0.000 2.392 96 I HA 0.702 4.874 4.170 0.003 0.000 0.295 96 I C 0.564 176.585 176.117 -0.159 0.000 0.985 96 I CA -0.221 60.892 61.300 -0.310 0.000 1.221 96 I CB 1.050 38.888 38.000 -0.270 0.000 1.366 96 I HN 0.362 nan 8.210 nan 0.000 0.467 97 G N 5.634 114.422 108.800 -0.020 0.000 2.503 97 G HA2 0.491 4.453 3.960 0.003 0.000 0.305 97 G HA3 0.491 4.453 3.960 0.003 0.000 0.305 97 G C -2.136 172.840 174.900 0.128 0.000 1.575 97 G CA -0.502 44.628 45.100 0.049 0.000 0.890 97 G HN 0.363 nan 8.290 nan 0.000 0.612 98 F N 1.325 121.247 119.950 -0.046 0.000 2.628 98 F HA 0.839 5.368 4.527 0.003 0.000 0.309 98 F C -0.598 175.164 175.800 -0.062 0.000 1.108 98 F CA -0.476 57.493 58.000 -0.051 0.000 0.971 98 F CB 2.396 41.373 39.000 -0.038 0.000 1.279 98 F HN 0.794 nan 8.300 nan 0.000 0.441 99 S N 3.012 118.152 115.700 -0.934 0.000 2.607 99 S HA 0.307 4.779 4.470 0.003 0.000 0.273 99 S C -1.951 172.047 174.600 -1.002 0.000 1.148 99 S CA -0.734 57.029 58.200 -0.728 0.000 0.833 99 S CB 1.459 64.428 63.200 -0.384 0.000 1.130 99 S HN 0.815 nan 8.310 nan 0.000 0.470 100 D N 1.936 122.025 120.400 -0.518 0.000 2.389 100 D HA 0.145 4.787 4.640 0.003 0.000 0.263 100 D C 1.314 177.458 176.300 -0.260 0.000 1.255 100 D CA 0.372 54.177 54.000 -0.324 0.000 0.914 100 D CB 0.717 41.459 40.800 -0.095 0.000 1.116 100 D HN 0.541 nan 8.370 nan 0.000 0.502 101 K N 3.239 123.493 120.400 -0.243 0.000 2.113 101 K HA -0.264 4.058 4.320 0.003 0.000 0.208 101 K C 1.226 177.777 176.600 -0.081 0.000 1.047 101 K CA 1.549 57.748 56.287 -0.148 0.000 0.928 101 K CB 0.090 32.535 32.500 -0.092 0.000 0.716 101 K HN 0.479 nan 8.250 nan 0.000 0.446 102 D N 0.631 120.998 120.400 -0.056 0.000 2.117 102 D HA -0.121 4.521 4.640 0.003 0.000 0.198 102 D C 1.415 177.696 176.300 -0.030 0.000 0.982 102 D CA 1.164 55.146 54.000 -0.030 0.000 0.828 102 D CB 0.108 40.899 40.800 -0.014 0.000 0.967 102 D HN 0.365 nan 8.370 nan 0.000 0.464 103 E N -0.272 119.902 120.200 -0.043 0.000 2.285 103 E HA -0.021 4.331 4.350 0.003 0.000 0.194 103 E C 2.301 178.888 176.600 -0.023 0.000 0.997 103 E CA -0.072 56.308 56.400 -0.034 0.000 0.845 103 E CB 0.160 29.837 29.700 -0.039 0.000 0.782 103 E HN 0.324 nan 8.360 nan 0.000 0.491 104 L N 0.813 122.011 121.223 -0.041 0.000 2.079 104 L HA -0.188 4.154 4.340 0.003 0.000 0.210 104 L C 2.679 179.565 176.870 0.026 0.000 1.081 104 L CA 1.703 56.534 54.840 -0.013 0.000 0.752 104 L CB -0.843 41.191 42.059 -0.041 0.000 0.896 104 L HN 0.308 nan 8.230 nan 0.000 0.433 105 T N -3.535 111.027 114.554 0.013 0.000 3.088 105 T HA 0.134 4.486 4.350 0.003 0.000 0.259 105 T C 1.033 175.746 174.700 0.022 0.000 1.122 105 T CA 0.307 62.421 62.100 0.024 0.000 1.095 105 T CB -0.210 68.667 68.868 0.014 0.000 0.930 105 T HN 0.292 nan 8.240 nan 0.000 0.508 106 G N 0.931 109.741 108.800 0.016 0.000 2.531 106 G HA2 0.575 4.536 3.960 0.003 0.000 0.281 106 G HA3 0.575 4.536 3.960 0.003 0.000 0.281 106 G C -0.566 174.353 174.900 0.032 0.000 1.382 106 G CA -1.354 43.754 45.100 0.014 0.000 1.045 106 G HN 0.384 nan 8.290 nan 0.000 0.533 107 R N -1.132 119.383 120.500 0.025 0.000 2.490 107 R HA 0.176 4.518 4.340 0.003 0.000 0.280 107 R C 0.818 177.150 176.300 0.053 0.000 1.077 107 R CA -0.455 55.674 56.100 0.050 0.000 1.065 107 R CB 0.736 31.054 30.300 0.030 0.000 1.003 107 R HN 0.633 nan 8.270 nan 0.000 0.470 108 Y N 3.149 123.461 120.300 0.020 0.000 2.151 108 Y HA -0.268 4.283 4.550 0.002 0.000 0.284 108 Y C 1.706 177.617 175.900 0.018 0.000 1.166 108 Y CA 1.713 59.828 58.100 0.025 0.000 1.163 108 Y CB -0.099 38.383 38.460 0.036 0.000 0.974 108 Y HN 0.696 nan 8.280 nan 0.000 0.511 109 I N 0.118 120.603 120.570 -0.142 0.000 2.700 109 I HA -0.262 3.909 4.170 0.003 0.000 0.261 109 I C 0.814 176.790 176.117 -0.236 0.000 1.219 109 I CA 1.686 62.863 61.300 -0.204 0.000 1.463 109 I CB -0.265 37.724 38.000 -0.017 0.000 1.092 109 I HN 0.245 nan 8.210 nan 0.000 0.452 110 D N 0.566 120.855 120.400 -0.185 0.000 2.328 110 D HA 0.058 4.700 4.640 0.003 0.000 0.221 110 D C 0.473 176.681 176.300 -0.154 0.000 1.072 110 D CA 0.209 54.128 54.000 -0.134 0.000 0.850 110 D CB 0.021 40.778 40.800 -0.072 0.000 0.922 110 D HN 0.210 nan 8.370 nan 0.000 0.516 111 T N 1.182 115.582 114.554 -0.257 0.000 2.908 111 T HA 0.102 4.454 4.350 0.003 0.000 0.301 111 T C 0.839 175.465 174.700 -0.122 0.000 1.019 111 T CA 0.021 62.005 62.100 -0.193 0.000 1.152 111 T CB 0.662 69.361 68.868 -0.283 0.000 0.966 111 T HN 0.087 nan 8.240 nan 0.000 0.540 112 S N 1.990 117.662 115.700 -0.047 0.000 2.610 112 S HA 0.226 4.698 4.470 0.003 0.000 0.273 112 S C 1.258 175.874 174.600 0.027 0.000 1.274 112 S CA -0.910 57.277 58.200 -0.021 0.000 1.023 112 S CB 1.353 64.551 63.200 -0.003 0.000 0.962 112 S HN 0.840 nan 8.310 nan 0.000 0.523 113 E N 1.898 122.107 120.200 0.014 0.000 2.077 113 E HA -0.178 4.174 4.350 0.003 0.000 0.193 113 E C 2.043 178.719 176.600 0.127 0.000 0.989 113 E CA 1.284 57.716 56.400 0.054 0.000 0.800 113 E CB -0.591 29.112 29.700 0.006 0.000 0.746 113 E HN 0.868 nan 8.360 nan 0.000 0.452 114 A N 1.133 124.002 122.820 0.081 0.000 1.933 114 A HA -0.236 4.086 4.320 0.003 0.000 0.218 114 A C 2.022 179.668 177.584 0.103 0.000 1.175 114 A CA 1.787 53.873 52.037 0.083 0.000 0.628 114 A CB -0.774 18.259 19.000 0.056 0.000 0.814 114 A HN 0.369 nan 8.150 nan 0.000 0.444 115 N N -0.973 117.788 118.700 0.101 0.000 2.171 115 N HA -0.124 4.617 4.740 0.003 0.000 0.184 115 N C 1.420 176.992 175.510 0.103 0.000 1.021 115 N CA 1.640 54.745 53.050 0.091 0.000 0.854 115 N CB -0.505 38.012 38.487 0.050 0.000 0.994 115 N HN 0.427 nan 8.380 nan 0.000 0.426 116 F N 1.025 120.978 119.950 0.006 0.000 2.069 116 F HA -0.150 4.379 4.527 0.003 0.000 0.298 116 F C 2.159 177.979 175.800 0.033 0.000 1.113 116 F CA 1.849 59.860 58.000 0.019 0.000 1.214 116 F CB -0.909 38.097 39.000 0.010 0.000 0.978 116 F HN -0.027 nan 8.300 nan 0.000 0.474 117 T N 0.307 114.961 114.554 0.167 0.000 2.708 117 T HA -0.220 4.132 4.350 0.003 0.000 0.266 117 T C 1.681 176.361 174.700 -0.033 0.000 1.037 117 T CA 1.652 63.783 62.100 0.053 0.000 1.146 117 T CB -0.558 68.395 68.868 0.143 0.000 0.865 117 T HN 0.302 nan 8.240 nan 0.000 0.435 118 N N 0.632 119.348 118.700 0.026 0.000 2.142 118 N HA -0.090 4.652 4.740 0.003 0.000 0.186 118 N C 1.864 177.410 175.510 0.060 0.000 1.023 118 N CA 1.733 54.817 53.050 0.057 0.000 0.852 118 N CB -0.575 37.984 38.487 0.120 0.000 0.998 118 N HN 0.262 nan 8.380 nan 0.000 0.424 119 T N 0.991 115.554 114.554 0.015 0.000 2.708 119 T HA -0.115 4.237 4.350 0.003 0.000 0.266 119 T C 1.861 176.508 174.700 -0.089 0.000 1.037 119 T CA 1.200 63.283 62.100 -0.028 0.000 1.146 119 T CB -0.159 68.645 68.868 -0.107 0.000 0.865 119 T HN 0.172 nan 8.240 nan 0.000 0.435 120 M N 0.565 120.022 119.600 -0.240 0.000 2.080 120 M HA -0.010 4.472 4.480 0.003 0.000 0.260 120 M C 2.359 178.623 176.300 -0.060 0.000 1.068 120 M CA 1.237 56.392 55.300 -0.241 0.000 1.109 120 M CB -1.383 30.931 32.600 -0.477 0.000 1.342 120 M HN 0.219 nan 8.290 nan 0.000 0.405 121 L N 0.414 121.617 121.223 -0.034 0.000 2.017 121 L HA -0.111 4.231 4.340 0.003 0.000 0.208 121 L C 2.157 179.095 176.870 0.112 0.000 1.073 121 L CA 1.753 56.621 54.840 0.047 0.000 0.745 121 L CB -0.585 41.481 42.059 0.011 0.000 0.894 121 L HN 0.214 nan 8.230 nan 0.000 0.432 122 I N -1.577 119.045 120.570 0.088 0.000 2.333 122 I HA -0.164 4.008 4.170 0.003 0.000 0.246 122 I C 2.074 178.271 176.117 0.132 0.000 1.106 122 I CA 1.077 62.442 61.300 0.108 0.000 1.411 122 I CB -0.288 37.778 38.000 0.110 0.000 1.082 122 I HN 0.150 nan 8.210 nan 0.000 0.420 123 S N -0.195 115.569 115.700 0.107 0.000 2.458 123 S HA 0.035 4.506 4.470 0.003 0.000 0.223 123 S C 1.731 176.421 174.600 0.151 0.000 1.019 123 S CA 0.555 58.825 58.200 0.117 0.000 0.937 123 S CB 0.411 63.643 63.200 0.053 0.000 0.788 123 S HN 0.194 nan 8.310 nan 0.000 0.511 124 V N -0.914 119.060 119.914 0.100 0.000 2.950 124 V HA 0.148 4.270 4.120 0.003 0.000 0.231 124 V C 1.589 177.709 176.094 0.043 0.000 1.205 124 V CA 0.256 62.594 62.300 0.063 0.000 1.239 124 V CB -0.784 31.061 31.823 0.036 0.000 1.050 124 V HN 0.400 nan 8.190 nan 0.000 0.498 125 Y N 2.610 122.896 120.300 -0.025 0.000 2.274 125 Y HA -0.232 4.319 4.550 0.003 0.000 0.290 125 Y C 2.817 178.697 175.900 -0.033 0.000 1.145 125 Y CA 1.588 59.667 58.100 -0.035 0.000 1.203 125 Y CB -0.236 38.206 38.460 -0.029 0.000 0.984 125 Y HN 0.387 nan 8.280 nan 0.000 0.533 126 S N -0.117 115.594 115.700 0.019 0.000 2.387 126 S HA -0.266 4.206 4.470 0.003 0.000 0.230 126 S C 1.974 176.463 174.600 -0.185 0.000 1.035 126 S CA 1.500 59.700 58.200 -0.000 0.000 1.014 126 S CB -1.163 62.157 63.200 0.199 0.000 0.836 126 S HN 0.465 nan 8.310 nan 0.000 0.466 127 L N 2.165 123.131 121.223 -0.427 0.000 2.017 127 L HA -0.012 4.330 4.340 0.003 0.000 0.208 127 L C 2.494 179.114 176.870 -0.417 0.000 1.073 127 L CA 2.299 56.712 54.840 -0.712 0.000 0.745 127 L CB -1.543 39.988 42.059 -0.880 0.000 0.894 127 L HN 0.328 nan 8.230 nan 0.000 0.432 128 T N 0.016 114.308 114.554 -0.436 0.000 2.708 128 T HA -0.160 4.192 4.350 0.003 0.000 0.266 128 T C 1.926 176.330 174.700 -0.493 0.000 1.037 128 T CA 1.423 63.262 62.100 -0.435 0.000 1.146 128 T CB -0.590 67.990 68.868 -0.480 0.000 0.865 128 T HN 0.535 nan 8.240 nan 0.000 0.435 129 A N 0.845 123.248 122.820 -0.695 0.000 1.892 129 A HA -0.098 4.224 4.320 0.003 0.000 0.218 129 A C 2.578 180.009 177.584 -0.256 0.000 1.188 129 A CA 1.688 53.452 52.037 -0.455 0.000 0.631 129 A CB -1.044 17.776 19.000 -0.300 0.000 0.822 129 A HN 0.370 nan 8.150 nan 0.000 0.447 130 V N -0.413 119.384 119.914 -0.195 0.000 2.488 130 V HA -0.136 3.986 4.120 0.003 0.000 0.246 130 V C 2.679 178.632 176.094 -0.235 0.000 1.046 130 V CA 2.039 64.274 62.300 -0.107 0.000 1.053 130 V CB -0.452 31.437 31.823 0.111 0.000 0.679 130 V HN 0.552 nan 8.190 nan 0.000 0.458 131 S N -0.388 115.194 115.700 -0.198 0.000 2.423 131 S HA -0.195 4.277 4.470 0.003 0.000 0.231 131 S C 2.052 176.524 174.600 -0.214 0.000 1.014 131 S CA 1.426 59.522 58.200 -0.173 0.000 0.965 131 S CB -0.331 62.783 63.200 -0.143 0.000 0.785 131 S HN 0.544 nan 8.310 nan 0.000 0.495 132 R N 0.931 121.289 120.500 -0.238 0.000 2.092 132 R HA -0.013 4.329 4.340 0.003 0.000 0.231 132 R C 2.170 178.305 176.300 -0.275 0.000 1.119 132 R CA 1.168 57.143 56.100 -0.208 0.000 0.970 132 R CB 0.002 30.200 30.300 -0.170 0.000 0.864 132 R HN 0.112 nan 8.270 nan 0.000 0.440 133 R N -0.060 120.163 120.500 -0.460 0.000 2.093 133 R HA 0.108 4.450 4.340 0.003 0.000 0.224 133 R C 2.124 177.970 176.300 -0.757 0.000 1.101 133 R CA 1.339 57.037 56.100 -0.670 0.000 0.979 133 R CB -0.501 29.172 30.300 -1.045 0.000 0.877 133 R HN 0.283 nan 8.270 nan 0.000 0.441 134 A N 0.894 123.237 122.820 -0.795 0.000 1.933 134 A HA -0.230 4.092 4.320 0.003 0.000 0.218 134 A C 2.056 179.576 177.584 -0.106 0.000 1.175 134 A CA 1.654 53.520 52.037 -0.285 0.000 0.628 134 A CB -0.516 18.463 19.000 -0.035 0.000 0.814 134 A HN 0.470 nan 8.150 nan 0.000 0.444 135 E N 0.218 120.338 120.200 -0.133 0.000 2.086 135 E HA -0.298 4.054 4.350 0.003 0.000 0.200 135 E C 1.800 178.374 176.600 -0.042 0.000 1.012 135 E CA 1.877 58.235 56.400 -0.069 0.000 0.812 135 E CB -0.145 29.508 29.700 -0.079 0.000 0.743 135 E HN 0.645 nan 8.360 nan 0.000 0.453 136 K N -0.412 119.950 120.400 -0.062 0.000 2.211 136 K HA -0.107 4.215 4.320 0.003 0.000 0.203 136 K C 1.589 178.198 176.600 0.014 0.000 1.050 136 K CA 0.695 56.967 56.287 -0.026 0.000 0.945 136 K CB 0.107 32.585 32.500 -0.037 0.000 0.732 136 K HN 0.135 nan 8.250 nan 0.000 0.451 137 L N -0.118 121.128 121.223 0.039 0.000 2.607 137 L HA 0.173 4.515 4.340 0.003 0.000 0.228 137 L C 0.887 177.803 176.870 0.077 0.000 1.123 137 L CA 1.123 56.016 54.840 0.088 0.000 0.890 137 L CB -0.065 42.096 42.059 0.170 0.000 1.103 137 L HN 0.157 nan 8.230 nan 0.000 0.468 138 M N -1.451 118.179 119.600 0.051 0.000 2.771 138 M HA 0.266 4.748 4.480 0.003 0.000 0.341 138 M C 1.697 178.014 176.300 0.029 0.000 1.226 138 M CA -0.174 55.154 55.300 0.046 0.000 0.955 138 M CB 0.375 33.003 32.600 0.047 0.000 1.318 138 M HN 0.109 nan 8.290 nan 0.000 0.514 139 A N 0.469 123.303 122.820 0.025 0.000 1.986 139 A HA -0.173 4.149 4.320 0.003 0.000 0.220 139 A C 1.092 178.685 177.584 0.015 0.000 1.171 139 A CA 1.813 53.860 52.037 0.016 0.000 0.640 139 A CB -0.508 18.502 19.000 0.015 0.000 0.811 139 A HN 0.487 nan 8.150 nan 0.000 0.451 140 D N -0.638 119.773 120.400 0.019 0.000 2.413 140 D HA 0.425 5.067 4.640 0.003 0.000 0.237 140 D C 0.849 177.160 176.300 0.017 0.000 1.171 140 D CA 1.140 55.149 54.000 0.015 0.000 0.839 140 D CB -0.235 40.573 40.800 0.014 0.000 0.950 140 D HN 0.693 nan 8.370 nan 0.000 0.499 141 G N -0.896 107.916 108.800 0.020 0.000 2.819 141 G HA2 0.256 4.218 3.960 0.003 0.000 0.682 141 G HA3 0.256 4.218 3.960 0.003 0.000 0.682 141 G C 0.172 175.094 174.900 0.036 0.000 1.481 141 G CA -0.781 44.333 45.100 0.022 0.000 0.904 141 G HN 0.643 nan 8.290 nan 0.000 0.563 142 G N -1.393 107.434 108.800 0.043 0.000 2.490 142 G HA2 0.831 4.793 3.960 0.003 0.000 0.308 142 G HA3 0.831 4.793 3.960 0.003 0.000 0.308 142 G C -0.790 174.155 174.900 0.075 0.000 1.286 142 G CA 0.766 45.910 45.100 0.073 0.000 0.825 142 G HN 2.057 nan 8.290 nan 0.000 0.479 143 S N -0.752 115.021 115.700 0.121 0.000 2.594 143 S HA 0.736 5.208 4.470 0.003 0.000 0.296 143 S C -0.956 173.727 174.600 0.138 0.000 1.124 143 S CA -0.625 57.637 58.200 0.104 0.000 1.011 143 S CB 0.717 63.970 63.200 0.087 0.000 1.016 143 S HN 0.538 nan 8.310 nan 0.000 0.485 144 I N 4.474 125.089 120.570 0.074 0.000 2.433 144 I HA 0.542 4.714 4.170 0.003 0.000 0.292 144 I C -1.163 174.959 176.117 0.008 0.000 1.001 144 I CA -0.904 60.438 61.300 0.071 0.000 1.119 144 I CB 1.893 39.915 38.000 0.036 0.000 1.289 144 I HN 0.467 nan 8.210 nan 0.000 0.438 145 L N 6.366 127.613 121.223 0.040 0.000 2.406 145 L HA 0.623 4.965 4.340 0.003 0.000 0.272 145 L C -0.481 176.416 176.870 0.045 0.000 0.980 145 L CA 0.277 55.102 54.840 -0.025 0.000 0.831 145 L CB 1.927 43.993 42.059 0.012 0.000 1.253 145 L HN 0.612 nan 8.230 nan 0.000 0.406 146 T N 4.448 119.010 114.554 0.014 0.000 2.905 146 T HA 0.756 5.108 4.350 0.003 0.000 0.283 146 T C -1.117 173.626 174.700 0.071 0.000 1.031 146 T CA -0.582 61.591 62.100 0.123 0.000 1.002 146 T CB 0.888 69.859 68.868 0.170 0.000 1.200 146 T HN 0.536 nan 8.240 nan 0.000 0.560 147 L N 1.724 123.013 121.223 0.111 0.000 2.385 147 L HA 0.640 4.982 4.340 0.003 0.000 0.273 147 L C 0.017 176.962 176.870 0.124 0.000 0.990 147 L CA -0.748 54.148 54.840 0.093 0.000 0.821 147 L CB 2.142 44.247 42.059 0.077 0.000 1.279 147 L HN 0.666 nan 8.230 nan 0.000 0.412 148 T N 0.700 115.336 114.554 0.136 0.000 2.716 148 T HA 0.661 5.013 4.350 0.003 0.000 0.286 148 T C -1.996 172.868 174.700 0.274 0.000 1.052 148 T CA -0.318 61.896 62.100 0.189 0.000 1.024 148 T CB 1.809 70.757 68.868 0.134 0.000 1.349 148 T HN 0.440 nan 8.240 nan 0.000 0.525 149 Y N 0.091 120.464 120.300 0.123 0.000 2.581 149 Y HA 0.431 4.983 4.550 0.003 0.000 0.337 149 Y C -0.140 175.836 175.900 0.127 0.000 1.108 149 Y CA -1.197 56.953 58.100 0.084 0.000 1.033 149 Y CB 1.013 39.446 38.460 -0.045 0.000 1.318 149 Y HN 0.698 nan 8.280 nan 0.000 0.459 150 Y N 3.211 123.146 120.300 -0.609 0.000 2.384 150 Y HA -0.030 4.522 4.550 0.003 0.000 0.289 150 Y C 1.991 177.630 175.900 -0.435 0.000 1.152 150 Y CA 2.207 60.061 58.100 -0.410 0.000 1.258 150 Y CB -0.478 37.792 38.460 -0.317 0.000 0.979 150 Y HN 0.883 nan 8.280 nan 0.000 0.549 151 G N -0.634 107.694 108.800 -0.788 0.000 2.527 151 G HA2 -0.195 3.767 3.960 0.003 0.000 0.219 151 G HA3 -0.195 3.767 3.960 0.003 0.000 0.219 151 G C 1.719 176.601 174.900 -0.030 0.000 1.117 151 G CA 0.732 45.627 45.100 -0.342 0.000 0.759 151 G HN 0.563 nan 8.290 nan 0.000 0.556 152 A N 0.342 123.158 122.820 -0.006 0.000 2.067 152 A HA 0.176 4.498 4.320 0.003 0.000 0.217 152 A C 2.092 179.642 177.584 -0.056 0.000 1.156 152 A CA 1.408 53.467 52.037 0.036 0.000 0.683 152 A CB -0.020 19.038 19.000 0.096 0.000 0.808 152 A HN 0.458 nan 8.150 nan 0.000 0.455 153 E N -0.773 119.320 120.200 -0.179 0.000 2.251 153 E HA 0.090 4.442 4.350 0.003 0.000 0.194 153 E C -0.169 176.255 176.600 -0.294 0.000 0.964 153 E CA 0.421 56.702 56.400 -0.199 0.000 0.868 153 E CB 0.286 29.887 29.700 -0.166 0.000 0.828 153 E HN 0.189 nan 8.360 nan 0.000 0.481 154 K N 0.973 121.087 120.400 -0.477 0.000 2.477 154 K HA 0.350 4.672 4.320 0.003 0.000 0.255 154 K C -0.729 175.718 176.600 -0.255 0.000 0.952 154 K CA -0.861 55.205 56.287 -0.368 0.000 0.826 154 K CB 2.728 34.932 32.500 -0.493 0.000 1.331 154 K HN -0.171 nan 8.250 nan 0.000 0.437 155 V N 3.602 123.434 119.914 -0.137 0.000 2.493 155 V HA 0.044 4.166 4.120 0.003 0.000 0.292 155 V C 0.326 176.391 176.094 -0.049 0.000 1.016 155 V CA 0.500 62.759 62.300 -0.069 0.000 1.097 155 V CB -0.133 31.667 31.823 -0.039 0.000 0.947 155 V HN 0.529 nan 8.190 nan 0.000 0.479 156 M N 6.992 126.592 119.600 -0.000 0.000 2.591 156 M HA 0.526 5.008 4.480 0.003 0.000 0.306 156 M C -2.535 173.836 176.300 0.118 0.000 1.190 156 M CA -2.194 53.125 55.300 0.033 0.000 0.889 156 M CB 1.970 34.567 32.600 -0.005 0.000 1.728 156 M HN 0.314 nan 8.290 nan 0.000 0.458 157 P HA 0.116 nan 4.420 nan 0.000 0.272 157 P C -0.345 177.076 177.300 0.202 0.000 1.223 157 P CA 0.112 63.289 63.100 0.130 0.000 0.784 157 P CB 0.343 32.108 31.700 0.109 0.000 0.923 158 N N -0.098 118.711 118.700 0.180 0.000 2.727 158 N HA -0.255 4.487 4.740 0.003 0.000 0.249 158 N C -0.299 175.378 175.510 0.278 0.000 1.048 158 N CA 0.841 54.003 53.050 0.186 0.000 0.714 158 N CB -1.146 37.444 38.487 0.172 0.000 0.959 158 N HN 0.595 nan 8.380 nan 0.000 0.544 159 Y N -0.374 119.984 120.300 0.095 0.000 2.619 159 Y HA 0.056 4.607 4.550 0.002 0.000 0.273 159 Y C 1.387 177.348 175.900 0.102 0.000 1.175 159 Y CA 0.945 59.106 58.100 0.103 0.000 1.157 159 Y CB 0.227 38.797 38.460 0.184 0.000 1.329 159 Y HN 0.033 nan 8.280 nan 0.000 0.503 160 N N 0.006 118.816 118.700 0.183 0.000 1.320 160 N HA -0.339 4.403 4.740 0.003 0.000 0.139 160 N C 1.243 176.865 175.510 0.187 0.000 0.550 160 N CA 2.381 55.562 53.050 0.218 0.000 1.036 160 N CB -1.546 37.082 38.487 0.236 0.000 1.344 160 N HN 0.267 nan 8.380 nan 0.000 0.468 161 V N 0.556 120.622 119.914 0.254 0.000 3.041 161 V HA -0.020 4.102 4.120 0.003 0.000 0.260 161 V C 2.240 178.322 176.094 -0.020 0.000 1.105 161 V CA 1.927 64.381 62.300 0.257 0.000 1.125 161 V CB -0.313 31.670 31.823 0.267 0.000 0.730 161 V HN 0.466 nan 8.190 nan 0.000 0.479 162 M N 0.787 120.238 119.600 -0.249 0.000 2.296 162 M HA 0.083 4.564 4.480 0.003 0.000 0.265 162 M C 1.859 177.969 176.300 -0.316 0.000 1.064 162 M CA 1.850 56.867 55.300 -0.473 0.000 1.109 162 M CB -1.077 30.927 32.600 -0.994 0.000 1.396 162 M HN 0.292 nan 8.290 nan 0.000 0.430 163 G N -1.039 107.693 108.800 -0.113 0.000 2.404 163 G HA2 -0.119 3.843 3.960 0.003 0.000 0.215 163 G HA3 -0.119 3.843 3.960 0.003 0.000 0.215 163 G C 1.407 176.353 174.900 0.078 0.000 1.174 163 G CA 0.991 46.223 45.100 0.220 0.000 0.780 163 G HN 0.378 nan 8.290 nan 0.000 0.537 164 V N 1.660 121.576 119.914 0.004 0.000 2.332 164 V HA -0.160 3.962 4.120 0.003 0.000 0.248 164 V C 3.308 179.427 176.094 0.041 0.000 1.055 164 V CA 2.077 64.391 62.300 0.024 0.000 1.038 164 V CB -0.889 30.995 31.823 0.103 0.000 0.651 164 V HN 0.479 nan 8.190 nan 0.000 0.450 165 A N -0.439 122.385 122.820 0.006 0.000 1.873 165 A HA -0.158 4.164 4.320 0.003 0.000 0.215 165 A C 2.287 179.893 177.584 0.037 0.000 1.186 165 A CA 1.466 53.490 52.037 -0.021 0.000 0.616 165 A CB -0.373 18.584 19.000 -0.070 0.000 0.823 165 A HN 0.396 nan 8.150 nan 0.000 0.442 166 K N -0.012 120.439 120.400 0.084 0.000 2.148 166 K HA 0.038 4.360 4.320 0.003 0.000 0.204 166 K C 2.193 178.856 176.600 0.105 0.000 1.050 166 K CA 1.136 57.504 56.287 0.134 0.000 0.942 166 K CB -0.693 31.957 32.500 0.250 0.000 0.724 166 K HN 0.447 nan 8.250 nan 0.000 0.446 167 A N 1.627 124.499 122.820 0.087 0.000 1.933 167 A HA -0.113 4.209 4.320 0.003 0.000 0.218 167 A C 2.424 180.046 177.584 0.063 0.000 1.175 167 A CA 2.017 54.093 52.037 0.065 0.000 0.628 167 A CB -0.542 18.485 19.000 0.045 0.000 0.814 167 A HN 0.289 nan 8.150 nan 0.000 0.444 168 A N -0.511 122.344 122.820 0.057 0.000 1.877 168 A HA -0.056 4.265 4.320 0.003 0.000 0.216 168 A C 2.138 179.753 177.584 0.052 0.000 1.186 168 A CA 1.755 53.823 52.037 0.051 0.000 0.620 168 A CB -0.682 18.337 19.000 0.033 0.000 0.822 168 A HN 0.620 nan 8.150 nan 0.000 0.443 169 L N 0.219 121.474 121.223 0.053 0.000 2.012 169 L HA -0.196 4.146 4.340 0.003 0.000 0.210 169 L C 2.304 179.202 176.870 0.046 0.000 1.073 169 L CA 2.499 57.368 54.840 0.048 0.000 0.748 169 L CB -0.668 41.435 42.059 0.074 0.000 0.891 169 L HN 0.544 nan 8.230 nan 0.000 0.431 170 E N -0.711 119.523 120.200 0.057 0.000 2.118 170 E HA -0.235 4.117 4.350 0.003 0.000 0.195 170 E C 2.132 178.768 176.600 0.060 0.000 0.992 170 E CA 1.096 57.524 56.400 0.047 0.000 0.804 170 E CB -0.315 29.415 29.700 0.049 0.000 0.741 170 E HN 0.659 nan 8.360 nan 0.000 0.458 171 A N 1.483 124.354 122.820 0.086 0.000 1.898 171 A HA -0.197 4.125 4.320 0.003 0.000 0.216 171 A C 2.350 180.060 177.584 0.210 0.000 1.181 171 A CA 1.826 53.952 52.037 0.148 0.000 0.620 171 A CB -0.617 18.472 19.000 0.150 0.000 0.819 171 A HN 0.330 nan 8.150 nan 0.000 0.442 172 S N -0.314 115.459 115.700 0.122 0.000 2.382 172 S HA -0.128 4.343 4.470 0.003 0.000 0.228 172 S C 1.780 176.428 174.600 0.080 0.000 1.027 172 S CA 1.440 59.699 58.200 0.097 0.000 0.991 172 S CB -0.948 62.260 63.200 0.014 0.000 0.823 172 S HN 0.242 nan 8.310 nan 0.000 0.469 173 V N 2.582 122.518 119.914 0.036 0.000 2.282 173 V HA -0.229 3.892 4.120 0.003 0.000 0.249 173 V C 2.746 178.843 176.094 0.006 0.000 1.057 173 V CA 2.339 64.638 62.300 -0.002 0.000 1.032 173 V CB -0.745 31.063 31.823 -0.025 0.000 0.645 173 V HN 0.565 nan 8.190 nan 0.000 0.447 174 K N -1.251 119.160 120.400 0.018 0.000 2.057 174 K HA -0.190 4.131 4.320 0.003 0.000 0.207 174 K C 2.132 178.678 176.600 -0.089 0.000 1.049 174 K CA 1.946 58.202 56.287 -0.052 0.000 0.931 174 K CB -0.351 32.090 32.500 -0.099 0.000 0.714 174 K HN 0.480 nan 8.250 nan 0.000 0.440 175 Y N 1.125 121.415 120.300 -0.016 0.000 2.263 175 Y HA -0.084 4.468 4.550 0.002 0.000 0.292 175 Y C 2.097 177.982 175.900 -0.025 0.000 1.130 175 Y CA 0.840 58.931 58.100 -0.015 0.000 1.179 175 Y CB -0.146 38.309 38.460 -0.009 0.000 0.998 175 Y HN -0.058 nan 8.280 nan 0.000 0.532 176 L N -0.930 120.359 121.223 0.110 0.000 2.083 176 L HA -0.258 4.084 4.340 0.003 0.000 0.209 176 L C 2.657 179.529 176.870 0.003 0.000 1.083 176 L CA 1.094 55.952 54.840 0.029 0.000 0.752 176 L CB -0.801 41.250 42.059 -0.014 0.000 0.899 176 L HN 0.227 nan 8.230 nan 0.000 0.433 177 A N -0.416 122.398 122.820 -0.011 0.000 1.940 177 A HA -0.153 4.168 4.320 0.003 0.000 0.219 177 A C 2.315 179.884 177.584 -0.025 0.000 1.176 177 A CA 1.830 53.852 52.037 -0.025 0.000 0.631 177 A CB -0.747 18.231 19.000 -0.036 0.000 0.814 177 A HN 0.216 nan 8.150 nan 0.000 0.446 178 V N 0.359 120.253 119.914 -0.033 0.000 2.453 178 V HA -0.193 3.929 4.120 0.003 0.000 0.247 178 V C 2.105 178.196 176.094 -0.005 0.000 1.048 178 V CA 2.141 64.423 62.300 -0.031 0.000 1.049 178 V CB -0.754 31.034 31.823 -0.059 0.000 0.672 178 V HN 0.471 nan 8.190 nan 0.000 0.457 179 D N 0.186 120.593 120.400 0.011 0.000 2.117 179 D HA -0.094 4.548 4.640 0.003 0.000 0.197 179 D C 1.925 178.224 176.300 -0.002 0.000 0.987 179 D CA 1.406 55.412 54.000 0.011 0.000 0.829 179 D CB -0.047 40.763 40.800 0.016 0.000 0.961 179 D HN 0.353 nan 8.370 nan 0.000 0.460 180 L N -0.480 120.739 121.223 -0.007 0.000 2.556 180 L HA 0.247 4.589 4.340 0.003 0.000 0.226 180 L C 2.326 179.193 176.870 -0.006 0.000 1.089 180 L CA 0.234 55.069 54.840 -0.009 0.000 0.864 180 L CB 0.095 42.146 42.059 -0.014 0.000 1.067 180 L HN -0.003 nan 8.230 nan 0.000 0.477 181 G N 1.505 110.300 108.800 -0.007 0.000 2.422 181 G HA2 -0.160 3.802 3.960 0.003 0.000 0.218 181 G HA3 -0.160 3.802 3.960 0.003 0.000 0.218 181 G C -0.719 174.178 174.900 -0.004 0.000 1.146 181 G CA 0.606 45.702 45.100 -0.006 0.000 0.769 181 G HN 0.299 nan 8.290 nan 0.000 0.547 182 P HA -0.037 nan 4.420 nan 0.000 0.220 182 P C 1.366 178.665 177.300 -0.001 0.000 1.148 182 P CA 0.859 63.958 63.100 -0.002 0.000 0.803 182 P CB 0.058 31.757 31.700 -0.002 0.000 0.782 183 Q N -1.058 118.741 119.800 -0.001 0.000 2.282 183 Q HA 0.093 4.435 4.340 0.003 0.000 0.205 183 Q C -0.020 175.983 176.000 0.004 0.000 0.915 183 Q CA -0.210 55.594 55.803 0.001 0.000 0.949 183 Q CB -0.668 28.070 28.738 0.000 0.000 1.035 183 Q HN 0.092 nan 8.270 nan 0.000 0.484 184 N N 0.832 119.533 118.700 0.003 0.000 2.721 184 N HA -0.179 4.563 4.740 0.003 0.000 0.249 184 N C -1.344 174.171 175.510 0.009 0.000 1.072 184 N CA 0.543 53.596 53.050 0.004 0.000 0.710 184 N CB -1.044 37.445 38.487 0.004 0.000 0.993 184 N HN 0.366 nan 8.380 nan 0.000 0.547 185 I N 0.715 121.289 120.570 0.008 0.000 2.336 185 I HA 0.279 4.450 4.170 0.003 0.000 0.292 185 I C 0.758 176.879 176.117 0.007 0.000 0.991 185 I CA -0.604 60.703 61.300 0.013 0.000 1.227 185 I CB 1.312 39.318 38.000 0.011 0.000 1.366 185 I HN -0.034 nan 8.210 nan 0.000 0.466 186 R N 4.795 125.303 120.500 0.012 0.000 2.428 186 R HA 0.725 5.067 4.340 0.003 0.000 0.294 186 R C -1.178 175.117 176.300 -0.009 0.000 1.000 186 R CA -0.757 55.346 56.100 0.004 0.000 0.960 186 R CB 2.123 32.432 30.300 0.015 0.000 1.076 186 R HN 0.358 nan 8.270 nan 0.000 0.475 187 V N 3.274 123.169 119.914 -0.032 0.000 2.482 187 V HA 0.394 4.516 4.120 0.003 0.000 0.295 187 V C -0.595 175.431 176.094 -0.113 0.000 1.026 187 V CA -0.932 61.331 62.300 -0.061 0.000 0.856 187 V CB 1.464 33.259 31.823 -0.047 0.000 1.001 187 V HN 0.784 nan 8.190 nan 0.000 0.424 188 N N 2.239 120.813 118.700 -0.210 0.000 2.455 188 N HA 0.879 5.620 4.740 0.003 0.000 0.278 188 N C -0.874 174.410 175.510 -0.378 0.000 1.291 188 N CA -0.453 52.364 53.050 -0.388 0.000 0.780 188 N CB 2.830 40.817 38.487 -0.834 0.000 1.520 188 N HN 0.788 nan 8.380 nan 0.000 0.486 189 A N 0.755 123.354 122.820 -0.368 0.000 2.449 189 A HA 0.675 4.997 4.320 0.003 0.000 0.302 189 A C -0.827 176.651 177.584 -0.177 0.000 1.048 189 A CA -0.582 51.329 52.037 -0.210 0.000 0.708 189 A CB 0.838 19.790 19.000 -0.079 0.000 1.274 189 A HN 0.572 nan 8.150 nan 0.000 0.410 190 I N 1.843 122.377 120.570 -0.060 0.000 2.315 190 I HA 0.221 4.393 4.170 0.003 0.000 0.291 190 I C 0.753 176.904 176.117 0.057 0.000 1.006 190 I CA -0.207 61.134 61.300 0.069 0.000 1.265 190 I CB 1.820 39.907 38.000 0.146 0.000 1.387 190 I HN 0.572 nan 8.210 nan 0.000 0.475 191 S N 6.284 121.989 115.700 0.009 0.000 2.701 191 S HA 0.474 4.946 4.470 0.003 0.000 0.317 191 S C 0.213 174.895 174.600 0.136 0.000 1.149 191 S CA -0.700 57.535 58.200 0.059 0.000 1.052 191 S CB -0.254 62.922 63.200 -0.040 0.000 1.257 191 S HN 0.648 nan 8.310 nan 0.000 0.532 192 A N 4.157 127.087 122.820 0.182 0.000 2.354 192 A HA 0.701 5.022 4.320 0.003 0.000 0.269 192 A C 0.938 178.676 177.584 0.256 0.000 1.109 192 A CA -0.221 51.923 52.037 0.180 0.000 0.800 192 A CB 0.263 19.352 19.000 0.147 0.000 1.045 192 A HN 0.862 nan 8.150 nan 0.000 0.489 193 G N 1.113 110.030 108.800 0.195 0.000 2.653 193 G HA2 0.511 4.473 3.960 0.003 0.000 0.265 193 G HA3 0.511 4.473 3.960 0.003 0.000 0.265 193 G C -2.403 172.594 174.900 0.161 0.000 1.237 193 G CA -1.109 44.109 45.100 0.198 0.000 0.946 193 G HN 0.620 nan 8.290 nan 0.000 0.522 194 P HA 0.286 nan 4.420 nan 0.000 0.275 194 P C -0.658 176.688 177.300 0.076 0.000 1.228 194 P CA 0.039 63.181 63.100 0.070 0.000 0.786 194 P CB 1.279 32.919 31.700 -0.100 0.000 0.927 195 I N 2.091 122.782 120.570 0.201 0.000 2.406 195 I HA 0.250 4.422 4.170 0.003 0.000 0.290 195 I C 0.865 177.114 176.117 0.219 0.000 0.999 195 I CA -1.145 60.246 61.300 0.152 0.000 1.124 195 I CB 1.730 39.806 38.000 0.126 0.000 1.289 195 I HN 0.172 nan 8.210 nan 0.000 0.441 196 K N 4.487 124.952 120.400 0.108 0.000 2.436 196 K HA 0.069 4.391 4.320 0.003 0.000 0.282 196 K C -0.239 176.441 176.600 0.134 0.000 1.044 196 K CA 0.405 56.758 56.287 0.111 0.000 1.028 196 K CB 0.641 33.162 32.500 0.034 0.000 0.919 196 K HN 0.648 nan 8.250 nan 0.000 0.474 197 T N 3.613 118.269 114.554 0.170 0.000 2.902 197 T HA 0.354 4.706 4.350 0.003 0.000 0.283 197 T C 1.402 176.146 174.700 0.075 0.000 1.009 197 T CA -0.687 61.474 62.100 0.101 0.000 1.051 197 T CB 0.653 69.563 68.868 0.070 0.000 0.999 197 T HN 0.571 nan 8.240 nan 0.000 0.474 198 L N 2.567 123.818 121.223 0.047 0.000 2.529 198 L HA 0.354 4.696 4.340 0.003 0.000 0.223 198 L C 1.634 178.519 176.870 0.024 0.000 1.113 198 L CA -0.226 54.635 54.840 0.036 0.000 0.861 198 L CB -0.540 41.536 42.059 0.028 0.000 1.012 198 L HN 0.645 nan 8.230 nan 0.000 0.461 199 A N 0.466 123.296 122.820 0.016 0.000 2.251 199 A HA 0.654 4.976 4.320 0.003 0.000 0.278 199 A C 0.633 178.221 177.584 0.007 0.000 1.206 199 A CA 0.163 52.202 52.037 0.002 0.000 0.822 199 A CB 0.170 19.161 19.000 -0.015 0.000 1.187 199 A HN 0.177 nan 8.150 nan 0.000 0.504 205 D N 0.305 120.781 120.400 0.128 0.000 3.012 205 D HA -0.223 4.419 4.640 0.003 0.000 0.222 205 D C 1.051 177.499 176.300 0.246 0.000 1.167 205 D CA 1.279 55.375 54.000 0.160 0.000 0.854 205 D CB -0.645 40.220 40.800 0.109 0.000 1.107 205 D HN 0.445 nan 8.370 nan 0.000 0.421 206 F N 1.241 121.233 119.950 0.070 0.000 2.186 206 F HA -0.064 4.465 4.527 0.003 0.000 0.299 206 F C 2.358 178.181 175.800 0.039 0.000 1.090 206 F CA 1.425 59.450 58.000 0.042 0.000 1.307 206 F CB 0.065 39.071 39.000 0.010 0.000 1.019 206 F HN -0.063 nan 8.300 nan 0.000 0.489 207 R N -0.938 119.598 120.500 0.061 0.000 2.105 207 R HA -0.263 4.079 4.340 0.003 0.000 0.239 207 R C 2.186 178.448 176.300 -0.063 0.000 1.135 207 R CA 1.929 58.006 56.100 -0.038 0.000 0.967 207 R CB -1.482 28.849 30.300 0.051 0.000 0.861 207 R HN 0.484 nan 8.270 nan 0.000 0.442 208 Y N 1.569 121.820 120.300 -0.082 0.000 2.242 208 Y HA -0.115 4.436 4.550 0.002 0.000 0.291 208 Y C 2.036 177.888 175.900 -0.080 0.000 1.137 208 Y CA 1.161 59.229 58.100 -0.054 0.000 1.181 208 Y CB -0.260 38.195 38.460 -0.009 0.000 0.989 208 Y HN -0.107 nan 8.280 nan 0.000 0.527 209 I N -0.217 120.180 120.570 -0.288 0.000 2.252 209 I HA -0.311 3.861 4.170 0.003 0.000 0.245 209 I C 2.361 178.227 176.117 -0.419 0.000 1.102 209 I CA 1.199 62.265 61.300 -0.390 0.000 1.385 209 I CB -0.416 37.441 38.000 -0.239 0.000 1.064 209 I HN 0.259 nan 8.210 nan 0.000 0.414 210 L N 0.389 121.296 121.223 -0.527 0.000 2.042 210 L HA -0.255 4.087 4.340 0.003 0.000 0.210 210 L C 2.582 179.230 176.870 -0.369 0.000 1.076 210 L CA 1.398 55.964 54.840 -0.458 0.000 0.749 210 L CB -0.426 41.347 42.059 -0.476 0.000 0.893 210 L HN 0.159 nan 8.230 nan 0.000 0.432 211 K N -0.395 119.775 120.400 -0.384 0.000 2.025 211 K HA -0.232 4.090 4.320 0.003 0.000 0.207 211 K C 1.964 178.212 176.600 -0.586 0.000 1.049 211 K CA 1.365 57.333 56.287 -0.532 0.000 0.933 211 K CB -0.451 31.807 32.500 -0.403 0.000 0.714 211 K HN 0.345 nan 8.250 nan 0.000 0.438 212 W N 1.757 122.709 121.300 -0.580 0.000 2.321 212 W HA -0.256 4.406 4.660 0.003 0.000 0.306 212 W C 1.397 177.753 176.519 -0.272 0.000 1.217 212 W CA 1.709 58.805 57.345 -0.415 0.000 1.257 212 W CB -0.371 28.778 29.460 -0.518 0.000 1.145 212 W HN 0.213 nan 8.180 nan 0.000 0.509 213 N N 0.392 118.978 118.700 -0.190 0.000 2.142 213 N HA -0.208 4.534 4.740 0.003 0.000 0.186 213 N C 1.684 177.097 175.510 -0.162 0.000 1.023 213 N CA 1.561 54.492 53.050 -0.198 0.000 0.852 213 N CB -0.597 37.743 38.487 -0.246 0.000 0.998 213 N HN 0.351 nan 8.380 nan 0.000 0.424 214 E N -0.024 120.030 120.200 -0.244 0.000 2.070 214 E HA -0.202 4.149 4.350 0.003 0.000 0.197 214 E C 1.268 177.850 176.600 -0.031 0.000 1.004 214 E CA 1.332 57.622 56.400 -0.183 0.000 0.805 214 E CB 0.037 29.543 29.700 -0.323 0.000 0.744 214 E HN 0.382 nan 8.360 nan 0.000 0.451 215 Y N -0.173 120.016 120.300 -0.186 0.000 2.475 215 Y HA 0.077 4.628 4.550 0.003 0.000 0.289 215 Y C 1.831 177.570 175.900 -0.268 0.000 1.121 215 Y CA 0.472 58.441 58.100 -0.219 0.000 1.257 215 Y CB -0.048 38.257 38.460 -0.257 0.000 1.026 215 Y HN 0.113 nan 8.280 nan 0.000 0.555 216 N N -0.379 118.217 118.700 -0.175 0.000 2.407 216 N HA 0.166 4.908 4.740 0.003 0.000 0.182 216 N C 0.634 176.108 175.510 -0.061 0.000 1.079 216 N CA 0.392 53.318 53.050 -0.207 0.000 0.882 216 N CB 0.286 38.508 38.487 -0.441 0.000 1.106 216 N HN 0.044 nan 8.380 nan 0.000 0.461 217 A N 2.607 125.457 122.820 0.049 0.000 2.511 217 A HA 0.183 4.505 4.320 0.003 0.000 0.242 217 A C -1.281 176.281 177.584 -0.037 0.000 1.069 217 A CA -0.779 51.289 52.037 0.053 0.000 0.763 217 A CB 0.213 19.264 19.000 0.085 0.000 1.001 217 A HN -0.033 nan 8.150 nan 0.000 0.498 218 P HA -0.211 nan 4.420 nan 0.000 0.217 218 P C 0.965 178.234 177.300 -0.052 0.000 1.158 218 P CA 1.439 64.489 63.100 -0.083 0.000 0.887 218 P CB -0.020 31.616 31.700 -0.107 0.000 0.792 219 L N -1.994 119.207 121.223 -0.036 0.000 2.627 219 L HA 0.116 4.458 4.340 0.003 0.000 0.233 219 L C 0.494 177.356 176.870 -0.014 0.000 1.144 219 L CA 0.031 54.857 54.840 -0.023 0.000 0.892 219 L CB -0.508 41.543 42.059 -0.014 0.000 1.039 219 L HN -0.045 nan 8.230 nan 0.000 0.442 220 R N 1.279 121.770 120.500 -0.014 0.000 3.627 220 R HA -0.176 4.165 4.340 0.003 0.000 0.281 220 R C -0.154 176.150 176.300 0.006 0.000 1.140 220 R CA 0.824 56.924 56.100 0.000 0.000 0.761 220 R CB -2.066 28.233 30.300 -0.001 0.000 1.181 220 R HN 0.684 nan 8.270 nan 0.000 0.472 221 R N -2.501 117.995 120.500 -0.007 0.000 2.663 221 R HA 0.410 4.751 4.340 0.003 0.000 0.267 221 R C -0.688 175.598 176.300 -0.023 0.000 1.038 221 R CA -0.562 55.530 56.100 -0.013 0.000 0.886 221 R CB 1.058 31.357 30.300 -0.003 0.000 1.249 221 R HN -0.001 nan 8.270 nan 0.000 0.463 222 T N -0.743 113.789 114.554 -0.036 0.000 2.909 222 T HA 0.428 4.780 4.350 0.003 0.000 0.289 222 T C 0.959 175.659 174.700 -0.001 0.000 1.005 222 T CA -0.573 61.507 62.100 -0.034 0.000 1.084 222 T CB 1.369 70.196 68.868 -0.068 0.000 0.975 222 T HN 0.617 nan 8.240 nan 0.000 0.509 223 V N 0.682 120.607 119.914 0.018 0.000 3.051 223 V HA 0.681 4.803 4.120 0.003 0.000 0.306 223 V C 0.505 176.626 176.094 0.044 0.000 1.083 223 V CA -0.446 61.876 62.300 0.035 0.000 1.104 223 V CB 0.387 32.241 31.823 0.052 0.000 1.027 223 V HN 1.271 nan 8.190 nan 0.000 0.483 224 T N 0.556 115.139 114.554 0.048 0.000 2.940 224 T HA 0.561 4.913 4.350 0.003 0.000 0.288 224 T C 1.089 175.830 174.700 0.068 0.000 1.045 224 T CA -0.147 61.988 62.100 0.058 0.000 1.018 224 T CB 1.553 70.453 68.868 0.053 0.000 1.151 224 T HN 1.079 nan 8.240 nan 0.000 0.529 225 I N -1.391 119.228 120.570 0.081 0.000 2.493 225 I HA 0.016 4.187 4.170 0.003 0.000 0.254 225 I C 1.332 177.491 176.117 0.070 0.000 1.160 225 I CA 1.234 62.588 61.300 0.089 0.000 1.445 225 I CB -0.503 37.572 38.000 0.125 0.000 1.086 225 I HN 0.400 nan 8.210 nan 0.000 0.433 226 D N 1.893 122.331 120.400 0.063 0.000 2.117 226 D HA -0.175 4.466 4.640 0.003 0.000 0.197 226 D C 2.156 178.478 176.300 0.037 0.000 0.987 226 D CA 1.593 55.618 54.000 0.041 0.000 0.829 226 D CB -0.130 40.694 40.800 0.040 0.000 0.961 226 D HN 0.586 nan 8.370 nan 0.000 0.460 227 E N 0.028 120.254 120.200 0.043 0.000 2.072 227 E HA -0.086 4.266 4.350 0.003 0.000 0.191 227 E C 2.275 178.909 176.600 0.057 0.000 0.985 227 E CA 0.537 56.962 56.400 0.042 0.000 0.801 227 E CB 0.193 29.916 29.700 0.039 0.000 0.750 227 E HN 0.082 nan 8.360 nan 0.000 0.452 228 V N 0.841 120.796 119.914 0.068 0.000 2.379 228 V HA -0.139 3.983 4.120 0.003 0.000 0.245 228 V C 2.364 178.512 176.094 0.089 0.000 1.044 228 V CA 1.749 64.103 62.300 0.090 0.000 1.036 228 V CB -1.020 30.859 31.823 0.094 0.000 0.664 228 V HN 0.394 nan 8.190 nan 0.000 0.453 229 G N 0.316 109.152 108.800 0.061 0.000 2.513 229 G HA2 -0.341 3.621 3.960 0.003 0.000 0.219 229 G HA3 -0.341 3.621 3.960 0.003 0.000 0.219 229 G C 1.185 176.108 174.900 0.040 0.000 1.160 229 G CA 1.453 46.574 45.100 0.034 0.000 0.767 229 G HN 0.510 nan 8.290 nan 0.000 0.571 230 D N -0.206 120.219 120.400 0.042 0.000 2.178 230 D HA -0.045 4.597 4.640 0.003 0.000 0.202 230 D C 2.707 179.057 176.300 0.083 0.000 0.974 230 D CA 0.515 54.540 54.000 0.042 0.000 0.841 230 D CB -0.229 40.587 40.800 0.026 0.000 0.953 230 D HN 0.258 nan 8.370 nan 0.000 0.478 231 V N 0.455 120.443 119.914 0.124 0.000 2.453 231 V HA -0.076 4.046 4.120 0.003 0.000 0.247 231 V C 2.498 178.773 176.094 0.303 0.000 1.048 231 V CA 1.828 64.258 62.300 0.216 0.000 1.049 231 V CB -0.894 31.088 31.823 0.266 0.000 0.672 231 V HN 0.238 nan 8.190 nan 0.000 0.457 232 G N 0.257 109.193 108.800 0.226 0.000 2.421 232 G HA2 -0.248 3.714 3.960 0.003 0.000 0.216 232 G HA3 -0.248 3.714 3.960 0.003 0.000 0.216 232 G C 1.572 176.527 174.900 0.092 0.000 1.171 232 G CA 1.101 46.318 45.100 0.195 0.000 0.775 232 G HN 0.415 nan 8.290 nan 0.000 0.543 233 L N 0.050 121.294 121.223 0.035 0.000 2.013 233 L HA -0.165 4.177 4.340 0.003 0.000 0.212 233 L C 2.507 179.365 176.870 -0.020 0.000 1.073 233 L CA 2.221 57.039 54.840 -0.035 0.000 0.753 233 L CB -1.132 40.914 42.059 -0.021 0.000 0.890 233 L HN 0.386 nan 8.230 nan 0.000 0.432 234 Y N -0.648 119.598 120.300 -0.091 0.000 2.114 234 Y HA -0.310 4.241 4.550 0.003 0.000 0.282 234 Y C 2.184 177.961 175.900 -0.204 0.000 1.165 234 Y CA 2.033 60.026 58.100 -0.179 0.000 1.148 234 Y CB -0.785 37.515 38.460 -0.267 0.000 0.972 234 Y HN 0.219 nan 8.280 nan 0.000 0.504 235 F N -0.716 119.059 119.950 -0.292 0.000 2.186 235 F HA -0.147 4.382 4.527 0.003 0.000 0.299 235 F C 2.006 177.634 175.800 -0.287 0.000 1.090 235 F CA 0.890 58.666 58.000 -0.372 0.000 1.307 235 F CB -0.719 38.191 39.000 -0.151 0.000 1.019 235 F HN 0.106 nan 8.300 nan 0.000 0.489 236 L N -0.499 120.667 121.223 -0.094 0.000 2.093 236 L HA -0.096 4.245 4.340 0.003 0.000 0.208 236 L C 1.740 178.489 176.870 -0.200 0.000 1.085 236 L CA 0.965 55.660 54.840 -0.242 0.000 0.755 236 L CB -1.438 40.282 42.059 -0.565 0.000 0.904 236 L HN 0.114 nan 8.230 nan 0.000 0.435 237 S N -1.207 114.376 115.700 -0.194 0.000 2.634 237 S HA 0.038 4.510 4.470 0.003 0.000 0.261 237 S C 0.811 175.325 174.600 -0.143 0.000 1.271 237 S CA -0.359 57.754 58.200 -0.145 0.000 0.985 237 S CB 0.595 63.729 63.200 -0.110 0.000 0.968 237 S HN 0.203 nan 8.310 nan 0.000 0.568 238 D N 0.335 120.679 120.400 -0.092 0.000 2.371 238 D HA 0.098 4.740 4.640 0.003 0.000 0.221 238 D C 1.571 177.820 176.300 -0.086 0.000 0.986 238 D CA 0.419 54.372 54.000 -0.077 0.000 0.899 238 D CB -0.408 40.367 40.800 -0.042 0.000 0.902 238 D HN 0.467 nan 8.370 nan 0.000 0.530 239 L N 0.429 121.597 121.223 -0.091 0.000 2.079 239 L HA -0.154 4.188 4.340 0.003 0.000 0.210 239 L C 1.823 178.625 176.870 -0.112 0.000 1.081 239 L CA 1.340 56.160 54.840 -0.034 0.000 0.752 239 L CB -0.523 41.595 42.059 0.099 0.000 0.896 239 L HN 0.096 nan 8.230 nan 0.000 0.433 240 S N -0.560 114.896 115.700 -0.407 0.000 2.622 240 S HA 0.065 4.537 4.470 0.003 0.000 0.236 240 S C 1.577 176.051 174.600 -0.211 0.000 0.956 240 S CA -0.663 57.216 58.200 -0.535 0.000 0.971 240 S CB -0.202 62.297 63.200 -1.169 0.000 0.782 240 S HN 0.462 nan 8.310 nan 0.000 0.468 241 R N 1.482 121.910 120.500 -0.120 0.000 2.237 241 R HA -0.014 4.327 4.340 0.003 0.000 0.219 241 R C 1.563 177.844 176.300 -0.032 0.000 1.080 241 R CA 1.433 57.497 56.100 -0.060 0.000 0.995 241 R CB -0.884 29.391 30.300 -0.042 0.000 0.875 241 R HN 0.530 nan 8.270 nan 0.000 0.462 242 S N -0.024 115.660 115.700 -0.027 0.000 2.593 242 S HA 0.138 4.610 4.470 0.003 0.000 0.217 242 S C 0.567 175.171 174.600 0.006 0.000 0.966 242 S CA -0.434 57.762 58.200 -0.007 0.000 0.914 242 S CB 0.399 63.599 63.200 -0.000 0.000 0.776 242 S HN 0.067 nan 8.310 nan 0.000 0.523 243 V N 1.673 121.591 119.914 0.007 0.000 2.357 243 V HA 0.670 4.792 4.120 0.003 0.000 0.284 243 V C -0.066 176.075 176.094 0.077 0.000 1.018 243 V CA -0.236 62.097 62.300 0.055 0.000 0.841 243 V CB 0.995 32.864 31.823 0.076 0.000 0.991 243 V HN 0.414 nan 8.190 nan 0.000 0.437 244 T N 2.711 117.298 114.554 0.054 0.000 2.868 244 T HA 0.620 4.972 4.350 0.003 0.000 0.306 244 T C 0.660 175.365 174.700 0.009 0.000 1.224 244 T CA 0.657 62.773 62.100 0.026 0.000 1.012 244 T CB 1.591 70.462 68.868 0.005 0.000 1.221 244 T HN 1.502 nan 8.240 nan 0.000 0.499 245 G N 1.881 110.669 108.800 -0.020 0.000 2.155 245 G HA2 -0.184 3.778 3.960 0.003 0.000 0.257 245 G HA3 -0.184 3.778 3.960 0.003 0.000 0.257 245 G C -0.110 174.778 174.900 -0.019 0.000 0.983 245 G CA 0.829 45.912 45.100 -0.029 0.000 0.676 245 G HN 0.843 nan 8.290 nan 0.000 0.528 246 E N -0.414 119.777 120.200 -0.015 0.000 2.214 246 E HA 0.637 4.989 4.350 0.003 0.000 0.274 246 E C -0.200 176.389 176.600 -0.018 0.000 0.977 246 E CA -0.699 55.718 56.400 0.028 0.000 0.827 246 E CB 1.746 31.525 29.700 0.132 0.000 1.130 246 E HN 0.275 nan 8.360 nan 0.000 0.394 247 V N 4.549 124.462 119.914 -0.002 0.000 2.350 247 V HA 0.248 4.370 4.120 0.003 0.000 0.285 247 V C -0.934 175.098 176.094 -0.103 0.000 1.014 247 V CA -0.707 61.553 62.300 -0.067 0.000 0.831 247 V CB 0.860 32.627 31.823 -0.094 0.000 1.000 247 V HN 0.672 nan 8.190 nan 0.000 0.433 248 H N 3.450 122.430 119.070 -0.151 0.000 2.481 248 H HA 0.543 5.101 4.556 0.003 0.000 0.333 248 H C -0.395 174.833 175.328 -0.166 0.000 1.066 248 H CA -0.700 55.316 56.048 -0.054 0.000 1.209 248 H CB 0.715 30.688 29.762 0.351 0.000 1.445 248 H HN 0.728 nan 8.280 nan 0.000 0.488 249 H N 3.167 122.029 119.070 -0.346 0.000 2.723 249 H HA 0.484 5.042 4.556 0.003 0.000 0.294 249 H C -0.316 174.822 175.328 -0.317 0.000 1.079 249 H CA 0.013 55.873 56.048 -0.314 0.000 1.411 249 H CB 1.009 30.443 29.762 -0.547 0.000 1.439 249 H HN 0.678 nan 8.280 nan 0.000 0.474 250 A N 3.683 126.484 122.820 -0.032 0.000 2.923 250 A HA 0.208 4.530 4.320 0.003 0.000 0.343 250 A C -0.066 177.561 177.584 0.072 0.000 1.199 250 A CA -0.616 51.422 52.037 0.002 0.000 0.878 250 A CB -0.171 18.859 19.000 0.050 0.000 1.104 250 A HN 0.859 nan 8.150 nan 0.000 0.483 251 D N -0.642 119.811 120.400 0.089 0.000 2.651 251 D HA 0.063 4.705 4.640 0.003 0.000 0.280 251 D C 0.137 176.494 176.300 0.095 0.000 1.496 251 D CA 0.435 54.504 54.000 0.115 0.000 0.792 251 D CB -0.757 40.141 40.800 0.163 0.000 1.144 251 D HN 0.184 nan 8.370 nan 0.000 0.470 252 S N -0.231 115.505 115.700 0.060 0.000 3.521 252 S HA -0.075 4.397 4.470 0.003 0.000 0.328 252 S C 1.471 176.078 174.600 0.012 0.000 1.165 252 S CA 1.434 59.653 58.200 0.032 0.000 0.941 252 S CB -1.720 61.495 63.200 0.024 0.000 0.951 252 S HN 1.453 nan 8.310 nan 0.000 0.539 253 G N -0.786 108.029 108.800 0.024 0.000 2.184 253 G HA2 -0.446 3.515 3.960 0.003 0.000 0.264 253 G HA3 -0.446 3.515 3.960 0.003 0.000 0.264 253 G C 0.407 175.129 174.900 -0.297 0.000 0.975 253 G CA 0.925 45.947 45.100 -0.129 0.000 0.642 253 G HN 0.865 nan 8.290 nan 0.000 0.536 254 Y N 2.024 122.196 120.300 -0.214 0.000 2.181 254 Y HA -0.296 4.256 4.550 0.003 0.000 0.284 254 Y C 2.784 178.409 175.900 -0.457 0.000 1.179 254 Y CA 2.688 60.635 58.100 -0.254 0.000 1.179 254 Y CB -0.227 38.141 38.460 -0.152 0.000 0.973 254 Y HN 0.729 nan 8.280 nan 0.000 0.519 255 H N -0.943 117.747 119.070 -0.633 0.000 2.489 255 H HA -0.094 4.464 4.556 0.003 0.000 0.295 255 H C 1.949 176.882 175.328 -0.657 0.000 1.082 255 H CA 1.734 57.134 56.048 -1.080 0.000 1.295 255 H CB -1.303 27.727 29.762 -1.220 0.000 1.380 255 H HN 0.416 nan 8.280 nan 0.000 0.548 256 V N -0.805 118.497 119.914 -1.021 0.000 3.306 256 V HA 0.109 4.231 4.120 0.003 0.000 0.264 256 V C 1.136 176.986 176.094 -0.406 0.000 1.149 256 V CA -0.145 61.799 62.300 -0.592 0.000 1.143 256 V CB -0.496 31.008 31.823 -0.531 0.000 0.767 256 V HN 0.024 nan 8.190 nan 0.000 0.476 257 I N 2.552 122.807 120.570 -0.524 0.000 2.471 257 I HA 0.343 4.515 4.170 0.003 0.000 0.286 257 I C 1.546 177.513 176.117 -0.249 0.000 1.079 257 I CA 0.829 61.885 61.300 -0.406 0.000 1.398 257 I CB 0.479 38.128 38.000 -0.584 0.000 1.403 257 I HN 0.255 nan 8.210 nan 0.000 0.530 258 G N 6.237 114.963 108.800 -0.122 0.000 2.796 258 G HA2 0.241 4.203 3.960 0.003 0.000 0.210 258 G HA3 0.241 4.203 3.960 0.003 0.000 0.210 258 G C 0.367 175.282 174.900 0.025 0.000 1.146 258 G CA 0.105 45.185 45.100 -0.034 0.000 0.779 258 G HN 0.541 nan 8.290 nan 0.000 0.535 259 M N 0.000 119.622 119.600 0.037 0.000 2.572 259 M HA 0.000 4.482 4.480 0.003 0.000 0.227 259 M CA 0.000 55.367 55.300 0.112 0.000 0.988 259 M CB 0.000 32.644 32.600 0.073 0.000 1.302 259 M HN 0.000 nan 8.290 nan 0.000 0.411