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_F 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 KTLAASXXGD 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 3.960 3.960 -0.001 0.000 0.244 6 G C 0.000 174.890 174.900 -0.017 0.000 0.946 6 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 7 L N 0.751 121.961 121.223 -0.022 0.000 2.127 7 L HA 0.018 4.358 4.340 -0.001 0.000 0.211 7 L C 1.944 178.793 176.870 -0.034 0.000 1.089 7 L CA 1.174 55.997 54.840 -0.029 0.000 0.757 7 L CB -0.004 42.034 42.059 -0.034 0.000 0.899 7 L HN 0.478 nan 8.230 nan 0.000 0.434 8 L N -0.634 120.570 121.223 -0.031 0.000 2.928 8 L HA 0.138 4.478 4.340 -0.001 0.000 0.246 8 L C 0.323 177.194 176.870 0.001 0.000 1.239 8 L CA -0.482 54.348 54.840 -0.016 0.000 1.035 8 L CB 0.092 42.138 42.059 -0.023 0.000 1.360 8 L HN 0.132 nan 8.230 nan 0.000 0.529 9 Q N 1.224 121.017 119.800 -0.011 0.000 2.247 9 Q HA 0.219 4.559 4.340 -0.001 0.000 0.288 9 Q C 1.145 177.131 176.000 -0.024 0.000 1.079 9 Q CA 1.220 57.014 55.803 -0.016 0.000 0.932 9 Q CB 0.425 29.153 28.738 -0.017 0.000 1.133 9 Q HN 0.424 nan 8.270 nan 0.000 0.377 10 G N 3.229 112.006 108.800 -0.039 0.000 2.160 10 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.244 10 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.244 10 G C -0.317 174.531 174.900 -0.085 0.000 1.022 10 G CA 0.287 45.347 45.100 -0.066 0.000 0.741 10 G HN 0.514 nan 8.290 nan 0.000 0.508 11 K N -0.635 119.729 120.400 -0.062 0.000 2.207 11 K HA 0.709 5.029 4.320 -0.001 0.000 0.255 11 K C 0.164 176.656 176.600 -0.181 0.000 0.941 11 K CA -0.885 55.372 56.287 -0.049 0.000 0.825 11 K CB 1.192 33.767 32.500 0.125 0.000 1.119 11 K HN 0.152 nan 8.250 nan 0.000 0.430 12 R N 0.186 120.435 120.500 -0.418 0.000 2.562 12 R HA 0.634 4.974 4.340 -0.001 0.000 0.298 12 R C -0.694 175.059 176.300 -0.912 0.000 0.961 12 R CA -0.533 55.035 56.100 -0.885 0.000 0.881 12 R CB 2.122 31.479 30.300 -1.571 0.000 1.159 12 R HN 0.762 nan 8.270 nan 0.000 0.450 13 G N 1.526 109.731 108.800 -0.991 0.000 2.733 13 G HA2 0.470 4.430 3.960 -0.001 0.000 0.297 13 G HA3 0.470 4.430 3.960 -0.001 0.000 0.297 13 G C -2.091 172.609 174.900 -0.332 0.000 1.422 13 G CA -0.615 43.651 45.100 -1.390 0.000 0.942 13 G HN 0.394 nan 8.290 nan 0.000 0.510 14 L N 1.663 122.811 121.223 -0.124 0.000 2.275 14 L HA 0.676 5.015 4.340 -0.001 0.000 0.288 14 L C -0.318 176.674 176.870 0.204 0.000 1.046 14 L CA -0.739 54.161 54.840 0.100 0.000 0.805 14 L CB 0.911 42.982 42.059 0.019 0.000 1.193 14 L HN 0.396 nan 8.230 nan 0.000 0.426 15 I N 6.538 127.291 120.570 0.305 0.000 2.382 15 I HA 0.275 4.445 4.170 -0.001 0.000 0.286 15 I C -1.076 175.123 176.117 0.137 0.000 1.002 15 I CA -0.707 60.751 61.300 0.263 0.000 1.135 15 I CB 1.453 39.636 38.000 0.305 0.000 1.288 15 I HN 0.425 nan 8.210 nan 0.000 0.448 16 L N 5.545 126.811 121.223 0.072 0.000 2.296 16 L HA 0.707 5.046 4.340 -0.001 0.000 0.286 16 L C 0.902 177.734 176.870 -0.064 0.000 1.023 16 L CA 0.048 54.887 54.840 -0.002 0.000 0.812 16 L CB 1.444 43.509 42.059 0.009 0.000 1.223 16 L HN 0.874 nan 8.230 nan 0.000 0.421 17 G N 1.827 110.578 108.800 -0.082 0.000 2.205 17 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.180 17 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.180 17 G C -0.002 174.844 174.900 -0.091 0.000 1.004 17 G CA -0.361 44.685 45.100 -0.089 0.000 0.670 17 G HN 0.389 nan 8.290 nan 0.000 0.496 18 V N 1.618 121.439 119.914 -0.156 0.000 2.425 18 V HA 0.446 4.565 4.120 -0.001 0.000 0.276 18 V C 1.332 177.352 176.094 -0.123 0.000 1.017 18 V CA 1.489 63.666 62.300 -0.206 0.000 1.062 18 V CB 0.832 32.307 31.823 -0.580 0.000 0.997 18 V HN 0.977 nan 8.190 nan 0.000 0.476 19 A N 4.699 127.463 122.820 -0.092 0.000 2.312 19 A HA 0.404 4.723 4.320 -0.001 0.000 0.215 19 A C 0.625 178.141 177.584 -0.114 0.000 1.256 19 A CA 0.497 52.489 52.037 -0.075 0.000 0.966 19 A CB 0.167 19.138 19.000 -0.050 0.000 1.053 19 A HN 0.863 nan 8.150 nan 0.000 0.510 20 N N -1.244 117.357 118.700 -0.164 0.000 3.378 20 N HA 0.135 4.875 4.740 -0.001 0.000 0.294 20 N C -0.952 174.300 175.510 -0.430 0.000 1.544 20 N CA -0.023 52.879 53.050 -0.246 0.000 0.872 20 N CB -0.090 38.299 38.487 -0.162 0.000 1.670 20 N HN -0.061 nan 8.380 nan 0.000 0.551 21 N N -1.138 117.234 118.700 -0.546 0.000 2.275 21 N HA 0.137 4.876 4.740 -0.001 0.000 0.236 21 N C -0.343 174.984 175.510 -0.305 0.000 1.154 21 N CA -0.399 52.053 53.050 -0.996 0.000 0.866 21 N CB -0.068 37.732 38.487 -1.145 0.000 1.093 21 N HN 0.745 nan 8.380 nan 0.000 0.515 22 R N -0.985 119.458 120.500 -0.095 0.000 2.629 22 R HA 0.268 4.607 4.340 -0.001 0.000 0.408 22 R C -0.623 175.723 176.300 0.077 0.000 1.057 22 R CA -0.428 55.695 56.100 0.038 0.000 1.119 22 R CB -0.259 30.041 30.300 -0.001 0.000 1.403 22 R HN 0.144 nan 8.270 nan 0.000 0.576 23 S N -0.505 115.263 115.700 0.113 0.000 2.621 23 S HA 0.399 4.869 4.470 -0.001 0.000 0.302 23 S C 1.237 175.922 174.600 0.142 0.000 1.093 23 S CA -0.970 57.287 58.200 0.096 0.000 1.017 23 S CB 1.347 64.582 63.200 0.058 0.000 1.077 23 S HN 0.144 nan 8.310 nan 0.000 0.517 24 I N 1.431 122.060 120.570 0.099 0.000 2.194 24 I HA -0.259 3.910 4.170 -0.001 0.000 0.246 24 I C 2.928 179.102 176.117 0.094 0.000 1.093 24 I CA 1.790 63.147 61.300 0.096 0.000 1.355 24 I CB -0.927 37.122 38.000 0.082 0.000 1.046 24 I HN 0.889 nan 8.210 nan 0.000 0.413 25 A N 1.044 123.913 122.820 0.081 0.000 1.869 25 A HA -0.304 4.015 4.320 -0.001 0.000 0.218 25 A C 2.293 179.933 177.584 0.092 0.000 1.203 25 A CA 2.066 54.139 52.037 0.059 0.000 0.638 25 A CB -1.450 17.557 19.000 0.012 0.000 0.831 25 A HN 0.766 nan 8.150 nan 0.000 0.450 26 W N 0.641 121.902 121.300 -0.066 0.000 2.358 26 W HA -0.159 4.501 4.660 -0.000 0.000 0.303 26 W C 2.092 178.627 176.519 0.026 0.000 1.208 26 W CA 1.670 58.990 57.345 -0.041 0.000 1.274 26 W CB -0.559 28.882 29.460 -0.032 0.000 1.138 26 W HN 0.380 nan 8.180 nan 0.000 0.515 27 G N 1.314 110.157 108.800 0.071 0.000 2.476 27 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.218 27 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.218 27 G C 1.523 176.371 174.900 -0.085 0.000 1.164 27 G CA 1.541 46.619 45.100 -0.035 0.000 0.768 27 G HN 0.333 nan 8.290 nan 0.000 0.560 28 I N 1.255 121.810 120.570 -0.024 0.000 2.202 28 I HA -0.111 4.059 4.170 -0.001 0.000 0.242 28 I C 3.318 179.413 176.117 -0.037 0.000 1.091 28 I CA 0.860 62.153 61.300 -0.011 0.000 1.368 28 I CB -0.293 37.730 38.000 0.038 0.000 1.058 28 I HN 0.242 nan 8.210 nan 0.000 0.410 29 A N 1.022 123.823 122.820 -0.033 0.000 1.873 29 A HA -0.322 3.998 4.320 -0.001 0.000 0.218 29 A C 2.352 179.848 177.584 -0.146 0.000 1.193 29 A CA 2.398 54.448 52.037 0.022 0.000 0.629 29 A CB -0.688 18.377 19.000 0.109 0.000 0.826 29 A HN 0.358 nan 8.150 nan 0.000 0.447 30 K N -0.481 119.653 120.400 -0.443 0.000 2.020 30 K HA -0.134 4.185 4.320 -0.001 0.000 0.212 30 K C 2.116 178.596 176.600 -0.200 0.000 1.050 30 K CA 1.648 57.661 56.287 -0.457 0.000 0.929 30 K CB -0.397 31.716 32.500 -0.645 0.000 0.714 30 K HN 0.375 nan 8.250 nan 0.000 0.443 31 A N 0.568 123.299 122.820 -0.148 0.000 1.930 31 A HA -0.038 4.281 4.320 -0.001 0.000 0.217 31 A C 2.294 179.841 177.584 -0.061 0.000 1.175 31 A CA 1.736 53.726 52.037 -0.079 0.000 0.627 31 A CB -0.801 18.167 19.000 -0.054 0.000 0.815 31 A HN 0.500 nan 8.150 nan 0.000 0.443 32 A N -0.070 122.715 122.820 -0.058 0.000 1.877 32 A HA -0.134 4.186 4.320 -0.001 0.000 0.216 32 A C 2.187 179.774 177.584 0.007 0.000 1.186 32 A CA 2.087 54.099 52.037 -0.041 0.000 0.620 32 A CB -0.455 18.538 19.000 -0.011 0.000 0.822 32 A HN 0.436 nan 8.150 nan 0.000 0.443 33 R N 0.467 120.973 120.500 0.010 0.000 2.083 33 R HA -0.129 4.211 4.340 -0.001 0.000 0.237 33 R C 1.833 178.127 176.300 -0.009 0.000 1.137 33 R CA 2.235 58.341 56.100 0.009 0.000 0.951 33 R CB -0.820 29.473 30.300 -0.013 0.000 0.851 33 R HN 0.676 nan 8.270 nan 0.000 0.434 34 E N -0.660 119.521 120.200 -0.030 0.000 2.267 34 E HA -0.117 4.233 4.350 -0.001 0.000 0.197 34 E C 1.137 177.728 176.600 -0.016 0.000 0.998 34 E CA 1.092 57.478 56.400 -0.022 0.000 0.830 34 E CB -0.085 29.597 29.700 -0.029 0.000 0.751 34 E HN 0.469 nan 8.360 nan 0.000 0.491 35 A N 0.064 122.872 122.820 -0.019 0.000 2.302 35 A HA 0.345 4.665 4.320 -0.001 0.000 0.219 35 A C 1.448 179.026 177.584 -0.010 0.000 1.243 35 A CA 0.571 52.597 52.037 -0.018 0.000 0.856 35 A CB -0.229 18.752 19.000 -0.031 0.000 0.893 35 A HN 0.279 nan 8.150 nan 0.000 0.491 36 G N -1.817 106.982 108.800 -0.002 0.000 2.132 36 G HA2 0.108 4.068 3.960 -0.001 0.000 0.234 36 G HA3 0.108 4.068 3.960 -0.001 0.000 0.234 36 G C 0.350 175.256 174.900 0.010 0.000 0.989 36 G CA 0.234 45.334 45.100 0.001 0.000 0.676 36 G HN 1.564 nan 8.290 nan 0.000 0.522 37 A N -0.081 122.763 122.820 0.039 0.000 2.340 37 A HA 0.652 4.972 4.320 -0.001 0.000 0.268 37 A C 0.464 178.077 177.584 0.048 0.000 1.100 37 A CA -0.236 51.855 52.037 0.090 0.000 0.803 37 A CB 0.491 19.634 19.000 0.239 0.000 1.043 37 A HN 0.371 nan 8.150 nan 0.000 0.488 38 E N 1.091 121.271 120.200 -0.033 0.000 2.227 38 E HA 0.431 4.781 4.350 -0.001 0.000 0.282 38 E C -1.271 175.328 176.600 -0.002 0.000 1.015 38 E CA -0.482 55.890 56.400 -0.046 0.000 0.823 38 E CB 1.426 31.032 29.700 -0.156 0.000 1.081 38 E HN 0.382 nan 8.360 nan 0.000 0.396 39 L N 1.412 122.711 121.223 0.127 0.000 2.330 39 L HA 0.598 4.938 4.340 -0.001 0.000 0.271 39 L C -0.388 176.639 176.870 0.262 0.000 1.013 39 L CA -0.686 54.258 54.840 0.173 0.000 0.816 39 L CB 1.796 43.881 42.059 0.042 0.000 1.287 39 L HN 0.618 nan 8.230 nan 0.000 0.435 40 A N 1.780 124.775 122.820 0.290 0.000 2.374 40 A HA 0.840 5.159 4.320 -0.001 0.000 0.305 40 A C -1.485 176.252 177.584 0.255 0.000 1.053 40 A CA -0.353 51.769 52.037 0.141 0.000 0.726 40 A CB 0.730 19.752 19.000 0.037 0.000 1.229 40 A HN 0.332 nan 8.150 nan 0.000 0.431 41 F N 0.933 120.905 119.950 0.036 0.000 2.492 41 F HA 0.713 5.240 4.527 -0.001 0.000 0.327 41 F C 1.088 176.860 175.800 -0.047 0.000 1.079 41 F CA -0.846 57.172 58.000 0.030 0.000 0.967 41 F CB 2.117 41.170 39.000 0.088 0.000 1.169 41 F HN 0.680 nan 8.300 nan 0.000 0.472 42 T N -0.679 113.960 114.554 0.143 0.000 2.922 42 T HA 0.828 5.177 4.350 -0.001 0.000 0.281 42 T C -1.077 173.662 174.700 0.065 0.000 1.005 42 T CA -0.542 61.534 62.100 -0.040 0.000 0.982 42 T CB 2.129 70.909 68.868 -0.147 0.000 1.158 42 T HN 0.573 nan 8.240 nan 0.000 0.566 43 Y N -1.984 118.287 120.300 -0.049 0.000 2.705 43 Y HA 0.698 5.247 4.550 -0.000 0.000 0.332 43 Y C -1.010 174.853 175.900 -0.062 0.000 1.221 43 Y CA -1.413 56.667 58.100 -0.033 0.000 1.059 43 Y CB 1.686 40.150 38.460 0.006 0.000 1.298 43 Y HN 0.799 nan 8.280 nan 0.000 0.459 44 Q N 1.787 121.726 119.800 0.231 0.000 2.695 44 Q HA 0.579 4.919 4.340 -0.001 0.000 0.246 44 Q C -0.609 175.602 176.000 0.353 0.000 0.961 44 Q CA 0.071 55.971 55.803 0.162 0.000 0.708 44 Q CB 1.054 29.789 28.738 -0.005 0.000 1.282 44 Q HN 1.552 nan 8.270 nan 0.000 0.482 45 G N 2.181 111.322 108.800 0.569 0.000 2.515 45 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.686 45 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.686 45 G C -0.199 174.797 174.900 0.161 0.000 1.274 45 G CA -0.380 44.862 45.100 0.236 0.000 0.874 45 G HN 0.553 nan 8.290 nan 0.000 0.631 46 D N 0.075 120.490 120.400 0.025 0.000 2.144 46 D HA -0.074 4.565 4.640 -0.001 0.000 0.199 46 D C 2.711 178.965 176.300 -0.076 0.000 0.984 46 D CA 1.968 55.941 54.000 -0.046 0.000 0.834 46 D CB -0.231 40.539 40.800 -0.050 0.000 0.955 46 D HN 0.808 nan 8.370 nan 0.000 0.465 47 A N 0.780 123.577 122.820 -0.037 0.000 1.877 47 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 47 A C 2.148 179.696 177.584 -0.060 0.000 1.186 47 A CA 0.902 52.912 52.037 -0.044 0.000 0.620 47 A CB -0.630 18.356 19.000 -0.023 0.000 0.822 47 A HN 0.188 nan 8.150 nan 0.000 0.443 48 L N -0.172 121.033 121.223 -0.030 0.000 2.217 48 L HA -0.024 4.316 4.340 -0.001 0.000 0.211 48 L C 2.247 179.038 176.870 -0.132 0.000 1.107 48 L CA 2.004 56.827 54.840 -0.027 0.000 0.783 48 L CB -0.535 41.564 42.059 0.066 0.000 0.919 48 L HN 0.487 nan 8.230 nan 0.000 0.442 49 K N 0.020 120.218 120.400 -0.338 0.000 2.063 49 K HA -0.258 4.062 4.320 -0.001 0.000 0.208 49 K C 2.205 178.590 176.600 -0.358 0.000 1.048 49 K CA 2.108 57.960 56.287 -0.724 0.000 0.928 49 K CB -0.025 31.878 32.500 -0.995 0.000 0.713 49 K HN 0.302 nan 8.250 nan 0.000 0.442 50 K N 1.383 121.647 120.400 -0.226 0.000 2.147 50 K HA -0.138 4.182 4.320 -0.001 0.000 0.205 50 K C 2.042 178.578 176.600 -0.108 0.000 1.049 50 K CA 1.663 57.864 56.287 -0.143 0.000 0.936 50 K CB -0.504 31.932 32.500 -0.106 0.000 0.722 50 K HN 0.363 nan 8.250 nan 0.000 0.446 51 R N -0.308 120.131 120.500 -0.102 0.000 2.073 51 R HA 0.022 4.362 4.340 -0.001 0.000 0.229 51 R C 2.368 178.629 176.300 -0.066 0.000 1.120 51 R CA 1.159 57.209 56.100 -0.085 0.000 0.967 51 R CB -0.323 29.929 30.300 -0.081 0.000 0.862 51 R HN 0.247 nan 8.270 nan 0.000 0.436 52 V N 1.200 121.085 119.914 -0.049 0.000 2.453 52 V HA -0.163 3.957 4.120 -0.001 0.000 0.247 52 V C 1.955 178.102 176.094 0.088 0.000 1.048 52 V CA 1.508 63.836 62.300 0.047 0.000 1.049 52 V CB -0.371 31.514 31.823 0.103 0.000 0.672 52 V HN 0.298 nan 8.190 nan 0.000 0.457 53 E N 0.438 120.632 120.200 -0.010 0.000 2.048 53 E HA -0.218 4.132 4.350 -0.001 0.000 0.202 53 E C -0.250 176.371 176.600 0.035 0.000 1.021 53 E CA 2.166 58.562 56.400 -0.008 0.000 0.825 53 E CB -0.992 28.669 29.700 -0.064 0.000 0.756 53 E HN 0.545 nan 8.360 nan 0.000 0.454 54 P HA -0.110 nan 4.420 nan 0.000 0.220 54 P C 1.444 178.791 177.300 0.078 0.000 1.152 54 P CA 1.057 64.176 63.100 0.032 0.000 0.812 54 P CB -0.002 31.695 31.700 -0.005 0.000 0.792 55 L N -0.374 120.896 121.223 0.077 0.000 2.083 55 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 55 L C 2.737 179.902 176.870 0.493 0.000 1.083 55 L CA 1.668 56.603 54.840 0.159 0.000 0.752 55 L CB -1.142 40.920 42.059 0.005 0.000 0.899 55 L HN -0.041 nan 8.230 nan 0.000 0.433 56 A N -0.661 122.395 122.820 0.393 0.000 1.898 56 A HA -0.218 4.102 4.320 -0.001 0.000 0.216 56 A C 2.278 179.916 177.584 0.090 0.000 1.181 56 A CA 1.448 53.599 52.037 0.189 0.000 0.620 56 A CB -0.457 18.577 19.000 0.056 0.000 0.819 56 A HN 0.393 nan 8.150 nan 0.000 0.442 57 E N -0.357 119.904 120.200 0.101 0.000 2.085 57 E HA -0.262 4.087 4.350 -0.001 0.000 0.194 57 E C 2.003 178.669 176.600 0.109 0.000 0.994 57 E CA 1.469 57.915 56.400 0.078 0.000 0.801 57 E CB -0.140 29.597 29.700 0.061 0.000 0.743 57 E HN 0.771 nan 8.360 nan 0.000 0.453 58 E N 0.022 120.328 120.200 0.176 0.000 2.130 58 E HA -0.181 4.169 4.350 -0.001 0.000 0.196 58 E C 1.720 178.434 176.600 0.190 0.000 0.998 58 E CA 1.003 57.532 56.400 0.216 0.000 0.806 58 E CB 0.072 29.985 29.700 0.354 0.000 0.738 58 E HN 0.264 nan 8.360 nan 0.000 0.459 59 L N -1.034 120.302 121.223 0.188 0.000 2.728 59 L HA 0.301 4.640 4.340 -0.001 0.000 0.238 59 L C 1.068 177.954 176.870 0.027 0.000 1.143 59 L CA 0.199 55.091 54.840 0.088 0.000 0.937 59 L CB 0.654 42.760 42.059 0.079 0.000 1.225 59 L HN 0.311 nan 8.230 nan 0.000 0.507 60 G N 1.202 110.021 108.800 0.032 0.000 2.198 60 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.257 60 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.257 60 G C 0.255 175.156 174.900 0.000 0.000 1.042 60 G CA 0.229 45.344 45.100 0.024 0.000 0.791 60 G HN 0.492 nan 8.290 nan 0.000 0.502 61 A N -0.486 122.276 122.820 -0.097 0.000 2.304 61 A HA 0.756 5.076 4.320 -0.001 0.000 0.301 61 A C -0.056 177.479 177.584 -0.081 0.000 1.132 61 A CA -0.613 51.300 52.037 -0.206 0.000 0.819 61 A CB 0.802 19.312 19.000 -0.818 0.000 1.094 61 A HN 1.316 nan 8.150 nan 0.000 0.492 62 F N 2.821 122.678 119.950 -0.155 0.000 2.456 62 F HA 0.421 4.947 4.527 -0.000 0.000 0.358 62 F C 0.070 175.782 175.800 -0.147 0.000 1.095 62 F CA -0.260 57.648 58.000 -0.153 0.000 1.216 62 F CB 0.856 39.708 39.000 -0.248 0.000 1.125 62 F HN 0.250 nan 8.300 nan 0.000 0.549 63 V N 8.278 127.735 119.914 -0.761 0.000 2.389 63 V HA 0.284 4.404 4.120 -0.001 0.000 0.264 63 V C 0.924 176.371 176.094 -1.078 0.000 1.049 63 V CA 0.350 62.304 62.300 -0.577 0.000 0.932 63 V CB 0.259 31.943 31.823 -0.231 0.000 1.011 63 V HN 1.019 nan 8.190 nan 0.000 0.475 64 A N 4.046 126.467 122.820 -0.665 0.000 2.178 64 A HA 0.603 4.922 4.320 -0.001 0.000 0.211 64 A C 1.223 178.613 177.584 -0.324 0.000 1.157 64 A CA 0.869 52.608 52.037 -0.496 0.000 0.780 64 A CB -0.250 18.608 19.000 -0.238 0.000 0.828 64 A HN 1.561 nan 8.150 nan 0.000 0.476 65 G N -1.725 106.880 108.800 -0.324 0.000 2.331 65 G HA2 0.095 4.055 3.960 -0.001 0.000 0.479 65 G HA3 0.095 4.055 3.960 -0.001 0.000 0.479 65 G C -0.526 173.824 174.900 -0.915 0.000 1.262 65 G CA -0.243 44.630 45.100 -0.377 0.000 1.029 65 G HN 0.930 nan 8.290 nan 0.000 0.487 66 H N -1.106 117.424 119.070 -0.900 0.000 2.732 66 H HA 0.576 5.131 4.556 -0.000 0.000 0.351 66 H C 0.048 175.122 175.328 -0.423 0.000 1.090 66 H CA 0.792 56.340 56.048 -0.833 0.000 1.431 66 H CB 1.057 30.624 29.762 -0.325 0.000 1.447 66 H HN 1.075 nan 8.280 nan 0.000 0.582 67 C N 6.227 124.933 119.300 -0.991 0.000 2.892 67 C HA 0.216 4.675 4.460 -0.001 0.000 0.360 67 C C -1.282 173.370 174.990 -0.563 0.000 1.054 67 C CA -0.776 57.891 59.018 -0.585 0.000 1.326 67 C CB -0.595 26.941 27.740 -0.340 0.000 1.806 67 C HN 0.930 nan 8.230 nan 0.000 0.490 68 D N 3.135 123.265 120.400 -0.450 0.000 2.373 68 D HA 0.272 4.911 4.640 -0.001 0.000 0.227 68 D C 1.063 177.316 176.300 -0.079 0.000 1.091 68 D CA -0.298 53.580 54.000 -0.203 0.000 0.840 68 D CB 1.705 42.469 40.800 -0.061 0.000 1.060 68 D HN 0.577 nan 8.370 nan 0.000 0.502 69 V N 2.213 122.101 119.914 -0.043 0.000 3.593 69 V HA 0.321 4.441 4.120 -0.001 0.000 0.275 69 V C 1.014 177.148 176.094 0.067 0.000 1.237 69 V CA 1.055 63.371 62.300 0.026 0.000 1.194 69 V CB -0.601 31.254 31.823 0.053 0.000 0.949 69 V HN 0.493 nan 8.190 nan 0.000 0.467 70 A N 0.121 122.964 122.820 0.038 0.000 2.427 70 A HA 0.321 4.640 4.320 -0.001 0.000 0.225 70 A C 0.687 178.293 177.584 0.037 0.000 1.257 70 A CA 0.438 52.502 52.037 0.046 0.000 0.985 70 A CB 0.178 19.188 19.000 0.016 0.000 1.136 70 A HN 0.550 nan 8.150 nan 0.000 0.538 71 D N 0.296 120.716 120.400 0.033 0.000 2.412 71 D HA 0.602 5.242 4.640 -0.001 0.000 0.224 71 D C 1.084 177.410 176.300 0.043 0.000 1.093 71 D CA 0.291 54.313 54.000 0.037 0.000 0.850 71 D CB 1.432 42.260 40.800 0.046 0.000 1.046 71 D HN 0.089 nan 8.370 nan 0.000 0.507 72 A N 4.139 126.989 122.820 0.050 0.000 1.940 72 A HA -0.064 4.256 4.320 -0.001 0.000 0.219 72 A C 2.172 179.784 177.584 0.047 0.000 1.176 72 A CA 1.893 53.963 52.037 0.056 0.000 0.631 72 A CB -0.811 18.223 19.000 0.056 0.000 0.814 72 A HN 0.688 nan 8.150 nan 0.000 0.446 73 A N 0.485 123.329 122.820 0.041 0.000 1.917 73 A HA -0.187 4.133 4.320 -0.001 0.000 0.219 73 A C 2.539 180.149 177.584 0.043 0.000 1.182 73 A CA 2.724 54.784 52.037 0.039 0.000 0.633 73 A CB -1.134 17.886 19.000 0.034 0.000 0.819 73 A HN 1.115 nan 8.150 nan 0.000 0.448 74 S N 0.064 115.790 115.700 0.042 0.000 2.382 74 S HA -0.125 4.345 4.470 -0.001 0.000 0.228 74 S C 1.859 176.468 174.600 0.014 0.000 1.027 74 S CA 1.453 59.668 58.200 0.026 0.000 0.991 74 S CB -0.789 62.415 63.200 0.007 0.000 0.823 74 S HN 0.514 nan 8.310 nan 0.000 0.469 75 I N 2.336 122.934 120.570 0.047 0.000 2.252 75 I HA -0.146 4.023 4.170 -0.001 0.000 0.245 75 I C 2.204 178.439 176.117 0.197 0.000 1.102 75 I CA 1.427 62.802 61.300 0.125 0.000 1.385 75 I CB -0.581 37.494 38.000 0.125 0.000 1.064 75 I HN 0.216 nan 8.210 nan 0.000 0.414 76 D N 1.480 121.950 120.400 0.117 0.000 2.104 76 D HA -0.180 4.459 4.640 -0.001 0.000 0.194 76 D C 2.283 178.650 176.300 0.110 0.000 0.994 76 D CA 1.746 55.811 54.000 0.108 0.000 0.830 76 D CB -0.233 40.603 40.800 0.059 0.000 0.959 76 D HN 0.360 nan 8.370 nan 0.000 0.452 77 A N 0.779 123.639 122.820 0.067 0.000 1.902 77 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 77 A C 2.599 180.195 177.584 0.019 0.000 1.181 77 A CA 1.283 53.343 52.037 0.038 0.000 0.623 77 A CB -0.837 18.175 19.000 0.021 0.000 0.818 77 A HN 0.139 nan 8.150 nan 0.000 0.443 78 V N -1.298 118.611 119.914 -0.008 0.000 2.255 78 V HA -0.272 3.848 4.120 -0.001 0.000 0.247 78 V C 2.334 178.348 176.094 -0.134 0.000 1.051 78 V CA 2.336 64.568 62.300 -0.113 0.000 1.018 78 V CB -0.899 30.799 31.823 -0.208 0.000 0.641 78 V HN 0.583 nan 8.190 nan 0.000 0.445 79 F N 0.237 120.175 119.950 -0.019 0.000 2.234 79 F HA -0.099 4.428 4.527 -0.001 0.000 0.299 79 F C 2.377 178.171 175.800 -0.010 0.000 1.087 79 F CA 1.531 59.526 58.000 -0.009 0.000 1.340 79 F CB -0.380 38.618 39.000 -0.002 0.000 1.031 79 F HN 0.192 nan 8.300 nan 0.000 0.500 80 E N -0.320 119.969 120.200 0.149 0.000 2.058 80 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 80 E C 2.125 178.741 176.600 0.027 0.000 0.997 80 E CA 2.079 58.524 56.400 0.076 0.000 0.801 80 E CB -0.374 29.359 29.700 0.055 0.000 0.746 80 E HN 0.295 nan 8.360 nan 0.000 0.450 81 T N 1.239 115.795 114.554 0.004 0.000 2.720 81 T HA -0.161 4.188 4.350 -0.001 0.000 0.268 81 T C 1.703 176.338 174.700 -0.109 0.000 1.037 81 T CA 0.857 62.945 62.100 -0.020 0.000 1.144 81 T CB -0.164 68.722 68.868 0.030 0.000 0.864 81 T HN -0.018 nan 8.240 nan 0.000 0.444 82 L N 1.114 122.255 121.223 -0.137 0.000 2.093 82 L HA 0.037 4.377 4.340 -0.001 0.000 0.208 82 L C 2.592 179.418 176.870 -0.073 0.000 1.085 82 L CA 1.444 56.145 54.840 -0.232 0.000 0.755 82 L CB -0.958 40.983 42.059 -0.198 0.000 0.904 82 L HN 0.211 nan 8.230 nan 0.000 0.435 83 E N 0.001 120.212 120.200 0.019 0.000 2.077 83 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 83 E C 2.124 178.730 176.600 0.011 0.000 0.989 83 E CA 1.125 57.556 56.400 0.053 0.000 0.800 83 E CB 0.191 29.933 29.700 0.070 0.000 0.746 83 E HN 0.451 nan 8.360 nan 0.000 0.452 84 K N 0.436 120.819 120.400 -0.029 0.000 2.002 84 K HA -0.141 4.178 4.320 -0.001 0.000 0.209 84 K C 2.411 178.957 176.600 -0.090 0.000 1.048 84 K CA 1.200 57.459 56.287 -0.048 0.000 0.930 84 K CB -0.157 32.312 32.500 -0.052 0.000 0.714 84 K HN -0.043 nan 8.250 nan 0.000 0.438 85 K N -0.568 119.705 120.400 -0.211 0.000 2.025 85 K HA -0.148 4.172 4.320 -0.001 0.000 0.207 85 K C 1.566 178.110 176.600 -0.094 0.000 1.049 85 K CA 1.299 57.380 56.287 -0.343 0.000 0.933 85 K CB 0.140 32.109 32.500 -0.885 0.000 0.714 85 K HN 0.235 nan 8.250 nan 0.000 0.438 86 W N -0.895 120.312 121.300 -0.155 0.000 2.871 86 W HA 0.250 4.910 4.660 -0.001 0.000 0.267 86 W C 1.459 177.935 176.519 -0.070 0.000 1.180 86 W CA 0.587 57.860 57.345 -0.119 0.000 1.463 86 W CB -0.038 29.347 29.460 -0.124 0.000 0.966 86 W HN 0.485 nan 8.180 nan 0.000 0.605 87 G N 0.487 109.388 108.800 0.168 0.000 4.148 87 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.221 87 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.221 87 G C 0.651 175.618 174.900 0.112 0.000 1.373 87 G CA 1.468 46.630 45.100 0.103 0.000 0.940 87 G HN 0.441 nan 8.290 nan 0.000 0.610 88 K N -0.293 120.170 120.400 0.106 0.000 2.185 88 K HA 0.942 5.262 4.320 -0.001 0.000 0.240 88 K C -0.757 175.905 176.600 0.102 0.000 0.983 88 K CA -0.075 56.257 56.287 0.076 0.000 0.873 88 K CB 1.769 34.277 32.500 0.014 0.000 1.118 88 K HN 1.364 nan 8.250 nan 0.000 0.441 89 L N 0.934 122.203 121.223 0.077 0.000 2.438 89 L HA 0.409 4.749 4.340 -0.001 0.000 0.270 89 L C -0.406 176.462 176.870 -0.003 0.000 0.972 89 L CA -0.101 54.773 54.840 0.056 0.000 0.831 89 L CB 2.389 44.551 42.059 0.173 0.000 1.273 89 L HN 0.862 nan 8.230 nan 0.000 0.405 90 D N 3.154 123.500 120.400 -0.089 0.000 2.262 90 D HA 0.153 4.793 4.640 -0.001 0.000 0.212 90 D C -0.563 175.838 176.300 0.169 0.000 0.964 90 D CA 1.228 55.245 54.000 0.027 0.000 0.875 90 D CB 0.259 41.095 40.800 0.059 0.000 0.996 90 D HN 0.345 nan 8.370 nan 0.000 0.497 91 F N -1.009 118.971 119.950 0.051 0.000 2.662 91 F HA 0.627 5.154 4.527 -0.001 0.000 0.312 91 F C -1.814 174.062 175.800 0.126 0.000 1.113 91 F CA -1.635 56.410 58.000 0.074 0.000 0.951 91 F CB 1.433 40.465 39.000 0.054 0.000 1.344 91 F HN -0.286 nan 8.300 nan 0.000 0.462 92 L N 2.534 123.981 121.223 0.373 0.000 2.438 92 L HA 0.777 5.117 4.340 -0.001 0.000 0.270 92 L C -1.821 175.249 176.870 0.332 0.000 0.972 92 L CA -0.810 54.209 54.840 0.298 0.000 0.831 92 L CB 1.980 44.190 42.059 0.251 0.000 1.273 92 L HN 0.700 nan 8.230 nan 0.000 0.405 93 V N 4.217 124.329 119.914 0.331 0.000 2.370 93 V HA 0.324 4.444 4.120 -0.001 0.000 0.283 93 V C -0.354 175.868 176.094 0.213 0.000 1.023 93 V CA -0.498 61.955 62.300 0.255 0.000 0.857 93 V CB 1.230 33.200 31.823 0.245 0.000 0.985 93 V HN 0.665 nan 8.190 nan 0.000 0.443 94 H N 5.320 124.443 119.070 0.089 0.000 2.661 94 H HA 0.576 5.131 4.556 -0.001 0.000 0.290 94 H C -0.120 175.238 175.328 0.050 0.000 1.082 94 H CA -0.280 55.806 56.048 0.064 0.000 1.234 94 H CB 1.489 31.279 29.762 0.047 0.000 1.387 94 H HN 0.683 nan 8.280 nan 0.000 0.476 95 A N 7.408 130.080 122.820 -0.247 0.000 2.855 95 A HA 0.301 4.621 4.320 -0.001 0.000 0.301 95 A C -0.185 177.254 177.584 -0.241 0.000 1.076 95 A CA -0.446 51.488 52.037 -0.172 0.000 1.004 95 A CB -0.357 18.610 19.000 -0.056 0.000 1.152 95 A HN 0.565 nan 8.150 nan 0.000 0.531 96 I N 0.503 120.778 120.570 -0.491 0.000 2.359 96 I HA 0.633 4.802 4.170 -0.001 0.000 0.294 96 I C 0.574 176.613 176.117 -0.130 0.000 0.987 96 I CA -0.197 60.928 61.300 -0.290 0.000 1.225 96 I CB 2.030 39.845 38.000 -0.309 0.000 1.366 96 I HN 0.320 nan 8.210 nan 0.000 0.466 97 G N 5.675 114.468 108.800 -0.012 0.000 2.752 97 G HA2 0.575 4.535 3.960 -0.001 0.000 0.298 97 G HA3 0.575 4.535 3.960 -0.001 0.000 0.298 97 G C -2.025 172.943 174.900 0.113 0.000 1.434 97 G CA -0.395 44.735 45.100 0.050 0.000 1.004 97 G HN 0.352 nan 8.290 nan 0.000 0.560 98 F N 1.573 121.493 119.950 -0.049 0.000 2.591 98 F HA 0.835 5.362 4.527 -0.001 0.000 0.309 98 F C -0.598 175.162 175.800 -0.067 0.000 1.098 98 F CA -0.637 57.330 58.000 -0.055 0.000 0.937 98 F CB 2.563 41.538 39.000 -0.041 0.000 1.250 98 F HN 0.695 nan 8.300 nan 0.000 0.447 99 S N 3.490 118.558 115.700 -1.054 0.000 2.537 99 S HA 0.290 4.760 4.470 -0.001 0.000 0.270 99 S C -1.871 172.082 174.600 -1.078 0.000 1.142 99 S CA -0.753 56.954 58.200 -0.821 0.000 0.870 99 S CB 1.285 64.241 63.200 -0.406 0.000 1.112 99 S HN 0.848 nan 8.310 nan 0.000 0.466 100 D N 2.022 122.077 120.400 -0.575 0.000 2.487 100 D HA 0.212 4.852 4.640 -0.001 0.000 0.243 100 D C 0.904 177.059 176.300 -0.243 0.000 1.154 100 D CA 0.365 54.183 54.000 -0.303 0.000 0.876 100 D CB 0.853 41.625 40.800 -0.047 0.000 1.161 100 D HN 0.332 nan 8.370 nan 0.000 0.478 101 K N 2.156 122.444 120.400 -0.186 0.000 2.062 101 K HA -0.077 4.243 4.320 -0.001 0.000 0.205 101 K C 1.259 177.813 176.600 -0.075 0.000 1.051 101 K CA 1.558 57.762 56.287 -0.137 0.000 0.941 101 K CB -0.178 32.267 32.500 -0.091 0.000 0.719 101 K HN 0.663 nan 8.250 nan 0.000 0.440 102 D N -0.350 120.023 120.400 -0.045 0.000 2.269 102 D HA -0.112 4.527 4.640 -0.001 0.000 0.208 102 D C 1.167 177.453 176.300 -0.023 0.000 0.963 102 D CA 0.849 54.834 54.000 -0.024 0.000 0.864 102 D CB -0.135 40.659 40.800 -0.010 0.000 0.936 102 D HN 0.268 nan 8.370 nan 0.000 0.505 103 E N -0.014 120.165 120.200 -0.035 0.000 2.230 103 E HA 0.042 4.392 4.350 -0.001 0.000 0.192 103 E C 2.058 178.648 176.600 -0.016 0.000 0.987 103 E CA 0.059 56.444 56.400 -0.026 0.000 0.841 103 E CB 0.013 29.695 29.700 -0.028 0.000 0.783 103 E HN 0.353 nan 8.360 nan 0.000 0.481 104 L N 0.959 122.160 121.223 -0.037 0.000 2.127 104 L HA -0.183 4.157 4.340 -0.001 0.000 0.211 104 L C 2.803 179.686 176.870 0.023 0.000 1.089 104 L CA 1.660 56.492 54.840 -0.013 0.000 0.757 104 L CB -0.895 41.137 42.059 -0.046 0.000 0.899 104 L HN 0.307 nan 8.230 nan 0.000 0.434 105 T N -3.071 111.489 114.554 0.010 0.000 2.985 105 T HA 0.044 4.394 4.350 -0.001 0.000 0.266 105 T C 1.144 175.857 174.700 0.021 0.000 1.076 105 T CA 0.487 62.598 62.100 0.019 0.000 1.135 105 T CB -0.449 68.424 68.868 0.008 0.000 0.890 105 T HN 0.302 nan 8.240 nan 0.000 0.480 106 G N 0.854 109.664 108.800 0.017 0.000 2.525 106 G HA2 0.549 4.508 3.960 -0.001 0.000 0.287 106 G HA3 0.549 4.508 3.960 -0.001 0.000 0.287 106 G C -0.573 174.349 174.900 0.036 0.000 1.350 106 G CA -1.292 43.818 45.100 0.016 0.000 1.039 106 G HN 0.433 nan 8.290 nan 0.000 0.513 107 R N -1.064 119.452 120.500 0.028 0.000 2.438 107 R HA 0.151 4.491 4.340 -0.001 0.000 0.287 107 R C 0.807 177.140 176.300 0.055 0.000 1.077 107 R CA -0.445 55.686 56.100 0.052 0.000 1.034 107 R CB 0.670 30.988 30.300 0.030 0.000 0.993 107 R HN 0.636 nan 8.270 nan 0.000 0.459 108 Y N 3.390 123.705 120.300 0.024 0.000 2.151 108 Y HA -0.287 4.262 4.550 -0.001 0.000 0.284 108 Y C 1.708 177.622 175.900 0.023 0.000 1.166 108 Y CA 1.748 59.866 58.100 0.030 0.000 1.163 108 Y CB -0.105 38.380 38.460 0.042 0.000 0.974 108 Y HN 0.707 nan 8.280 nan 0.000 0.511 109 I N 0.106 120.570 120.570 -0.178 0.000 2.454 109 I HA -0.270 3.900 4.170 -0.001 0.000 0.254 109 I C 0.805 176.770 176.117 -0.253 0.000 1.156 109 I CA 1.732 62.889 61.300 -0.239 0.000 1.433 109 I CB -0.296 37.682 38.000 -0.038 0.000 1.082 109 I HN 0.206 nan 8.210 nan 0.000 0.432 110 D N 1.102 121.394 120.400 -0.180 0.000 2.325 110 D HA 0.040 4.680 4.640 -0.001 0.000 0.234 110 D C 0.310 176.517 176.300 -0.155 0.000 1.122 110 D CA 0.245 54.165 54.000 -0.134 0.000 0.850 110 D CB -0.172 40.586 40.800 -0.071 0.000 0.921 110 D HN 0.233 nan 8.370 nan 0.000 0.513 111 T N 1.078 115.470 114.554 -0.271 0.000 2.853 111 T HA 0.133 4.482 4.350 -0.001 0.000 0.298 111 T C 0.894 175.524 174.700 -0.117 0.000 0.978 111 T CA -0.244 61.739 62.100 -0.194 0.000 1.152 111 T CB 0.770 69.467 68.868 -0.284 0.000 0.914 111 T HN 0.108 nan 8.240 nan 0.000 0.539 112 S N 2.371 118.047 115.700 -0.040 0.000 2.603 112 S HA 0.155 4.624 4.470 -0.001 0.000 0.268 112 S C 1.297 175.919 174.600 0.036 0.000 1.317 112 S CA -0.805 57.388 58.200 -0.013 0.000 1.012 112 S CB 1.045 64.248 63.200 0.005 0.000 0.926 112 S HN 0.828 nan 8.310 nan 0.000 0.539 113 E N 1.521 121.737 120.200 0.026 0.000 2.077 113 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 113 E C 2.081 178.764 176.600 0.139 0.000 0.989 113 E CA 1.189 57.629 56.400 0.067 0.000 0.800 113 E CB -0.539 29.173 29.700 0.019 0.000 0.746 113 E HN 0.848 nan 8.360 nan 0.000 0.452 114 A N 1.370 124.244 122.820 0.090 0.000 1.858 114 A HA -0.240 4.080 4.320 -0.001 0.000 0.216 114 A C 2.046 179.696 177.584 0.110 0.000 1.190 114 A CA 1.750 53.840 52.037 0.088 0.000 0.617 114 A CB -0.891 18.145 19.000 0.059 0.000 0.827 114 A HN 0.341 nan 8.150 nan 0.000 0.443 115 N N -0.747 118.017 118.700 0.107 0.000 2.104 115 N HA -0.196 4.543 4.740 -0.001 0.000 0.190 115 N C 1.431 177.010 175.510 0.116 0.000 1.024 115 N CA 1.962 55.075 53.050 0.105 0.000 0.853 115 N CB -0.572 37.955 38.487 0.067 0.000 1.008 115 N HN 0.436 nan 8.380 nan 0.000 0.424 116 F N 0.971 120.934 119.950 0.021 0.000 2.046 116 F HA -0.192 4.335 4.527 -0.001 0.000 0.297 116 F C 2.299 178.125 175.800 0.044 0.000 1.123 116 F CA 2.040 60.061 58.000 0.034 0.000 1.199 116 F CB -0.998 38.016 39.000 0.023 0.000 0.972 116 F HN -0.005 nan 8.300 nan 0.000 0.474 117 T N 0.701 115.332 114.554 0.128 0.000 2.746 117 T HA -0.188 4.162 4.350 -0.001 0.000 0.267 117 T C 1.866 176.532 174.700 -0.056 0.000 1.039 117 T CA 1.472 63.581 62.100 0.016 0.000 1.142 117 T CB -0.422 68.522 68.868 0.127 0.000 0.866 117 T HN 0.283 nan 8.240 nan 0.000 0.444 118 N N 0.541 119.248 118.700 0.012 0.000 2.120 118 N HA -0.077 4.662 4.740 -0.001 0.000 0.188 118 N C 2.028 177.572 175.510 0.056 0.000 1.024 118 N CA 1.433 54.511 53.050 0.046 0.000 0.852 118 N CB -0.390 38.164 38.487 0.113 0.000 1.003 118 N HN 0.339 nan 8.380 nan 0.000 0.424 119 T N 1.774 116.339 114.554 0.018 0.000 2.684 119 T HA -0.098 4.251 4.350 -0.001 0.000 0.267 119 T C 2.015 176.670 174.700 -0.074 0.000 1.036 119 T CA 0.945 63.039 62.100 -0.011 0.000 1.148 119 T CB -0.038 68.777 68.868 -0.089 0.000 0.863 119 T HN 0.159 nan 8.240 nan 0.000 0.436 120 M N 0.345 119.815 119.600 -0.216 0.000 2.086 120 M HA 0.020 4.500 4.480 -0.001 0.000 0.261 120 M C 2.350 178.622 176.300 -0.046 0.000 1.067 120 M CA 1.169 56.344 55.300 -0.209 0.000 1.116 120 M CB -1.300 31.048 32.600 -0.421 0.000 1.348 120 M HN 0.205 nan 8.290 nan 0.000 0.407 121 L N 0.389 121.596 121.223 -0.026 0.000 1.994 121 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 121 L C 2.235 179.176 176.870 0.119 0.000 1.071 121 L CA 1.787 56.662 54.840 0.058 0.000 0.745 121 L CB -0.529 41.541 42.059 0.017 0.000 0.892 121 L HN 0.188 nan 8.230 nan 0.000 0.431 122 I N -1.959 118.665 120.570 0.091 0.000 2.406 122 I HA -0.171 3.999 4.170 -0.001 0.000 0.249 122 I C 2.076 178.274 176.117 0.134 0.000 1.122 122 I CA 0.976 62.340 61.300 0.107 0.000 1.431 122 I CB -0.170 37.889 38.000 0.099 0.000 1.087 122 I HN 0.122 nan 8.210 nan 0.000 0.424 123 S N -0.428 115.339 115.700 0.112 0.000 2.458 123 S HA 0.049 4.518 4.470 -0.001 0.000 0.223 123 S C 1.703 176.389 174.600 0.144 0.000 1.019 123 S CA 0.505 58.779 58.200 0.122 0.000 0.937 123 S CB 0.400 63.634 63.200 0.056 0.000 0.788 123 S HN 0.176 nan 8.310 nan 0.000 0.511 124 V N -0.709 119.262 119.914 0.094 0.000 2.870 124 V HA 0.141 4.260 4.120 -0.001 0.000 0.232 124 V C 1.630 177.751 176.094 0.045 0.000 1.161 124 V CA 0.318 62.651 62.300 0.056 0.000 1.204 124 V CB -0.938 30.906 31.823 0.035 0.000 1.003 124 V HN 0.382 nan 8.190 nan 0.000 0.499 125 Y N 2.717 123.005 120.300 -0.021 0.000 2.207 125 Y HA -0.274 4.275 4.550 -0.001 0.000 0.287 125 Y C 2.890 178.780 175.900 -0.015 0.000 1.156 125 Y CA 1.701 59.785 58.100 -0.027 0.000 1.182 125 Y CB -0.400 38.046 38.460 -0.023 0.000 0.979 125 Y HN 0.395 nan 8.280 nan 0.000 0.521 126 S N 0.003 115.730 115.700 0.046 0.000 2.389 126 S HA -0.304 4.166 4.470 -0.001 0.000 0.231 126 S C 1.980 176.520 174.600 -0.100 0.000 1.052 126 S CA 1.696 59.922 58.200 0.043 0.000 1.053 126 S CB -1.265 62.077 63.200 0.237 0.000 0.886 126 S HN 0.490 nan 8.310 nan 0.000 0.456 127 L N 2.023 123.056 121.223 -0.316 0.000 2.109 127 L HA 0.050 4.389 4.340 -0.001 0.000 0.207 127 L C 2.415 179.069 176.870 -0.360 0.000 1.086 127 L CA 2.274 56.742 54.840 -0.619 0.000 0.760 127 L CB -1.480 40.046 42.059 -0.888 0.000 0.910 127 L HN 0.347 nan 8.230 nan 0.000 0.437 128 T N -0.003 114.323 114.554 -0.381 0.000 2.777 128 T HA -0.075 4.275 4.350 -0.001 0.000 0.266 128 T C 1.923 176.359 174.700 -0.439 0.000 1.040 128 T CA 1.229 63.103 62.100 -0.377 0.000 1.141 128 T CB -0.485 68.141 68.868 -0.404 0.000 0.868 128 T HN 0.508 nan 8.240 nan 0.000 0.444 129 A N 0.782 123.225 122.820 -0.629 0.000 1.933 129 A HA -0.029 4.291 4.320 -0.001 0.000 0.218 129 A C 2.492 179.933 177.584 -0.239 0.000 1.175 129 A CA 1.269 53.036 52.037 -0.449 0.000 0.628 129 A CB -0.753 18.016 19.000 -0.386 0.000 0.814 129 A HN 0.379 nan 8.150 nan 0.000 0.444 130 V N -0.569 119.242 119.914 -0.172 0.000 2.725 130 V HA -0.097 4.022 4.120 -0.001 0.000 0.247 130 V C 2.597 178.576 176.094 -0.191 0.000 1.058 130 V CA 1.830 64.086 62.300 -0.074 0.000 1.080 130 V CB -0.245 31.670 31.823 0.153 0.000 0.713 130 V HN 0.536 nan 8.190 nan 0.000 0.465 131 S N 0.118 115.720 115.700 -0.164 0.000 2.383 131 S HA -0.196 4.274 4.470 -0.001 0.000 0.227 131 S C 2.032 176.514 174.600 -0.197 0.000 1.026 131 S CA 1.552 59.665 58.200 -0.145 0.000 0.981 131 S CB -0.337 62.793 63.200 -0.118 0.000 0.818 131 S HN 0.575 nan 8.310 nan 0.000 0.472 132 R N 1.273 121.642 120.500 -0.219 0.000 2.083 132 R HA -0.104 4.235 4.340 -0.001 0.000 0.237 132 R C 2.257 178.397 176.300 -0.268 0.000 1.137 132 R CA 1.412 57.393 56.100 -0.199 0.000 0.951 132 R CB -0.087 30.111 30.300 -0.171 0.000 0.851 132 R HN 0.117 nan 8.270 nan 0.000 0.434 133 R N 0.150 120.383 120.500 -0.445 0.000 2.066 133 R HA 0.026 4.366 4.340 -0.001 0.000 0.232 133 R C 2.249 178.130 176.300 -0.697 0.000 1.131 133 R CA 1.686 57.384 56.100 -0.669 0.000 0.955 133 R CB -0.679 28.920 30.300 -1.168 0.000 0.851 133 R HN 0.382 nan 8.270 nan 0.000 0.432 134 A N 0.689 123.066 122.820 -0.739 0.000 1.972 134 A HA -0.215 4.105 4.320 -0.001 0.000 0.219 134 A C 2.054 179.584 177.584 -0.090 0.000 1.169 134 A CA 1.597 53.474 52.037 -0.266 0.000 0.635 134 A CB -0.521 18.474 19.000 -0.008 0.000 0.810 134 A HN 0.487 nan 8.150 nan 0.000 0.446 135 E N 0.128 120.257 120.200 -0.119 0.000 2.070 135 E HA -0.287 4.062 4.350 -0.001 0.000 0.197 135 E C 1.640 178.216 176.600 -0.041 0.000 1.004 135 E CA 1.622 57.985 56.400 -0.062 0.000 0.805 135 E CB -0.061 29.596 29.700 -0.070 0.000 0.744 135 E HN 0.395 nan 8.360 nan 0.000 0.451 136 K N 0.161 120.522 120.400 -0.064 0.000 2.063 136 K HA -0.157 4.163 4.320 -0.001 0.000 0.208 136 K C 2.068 178.673 176.600 0.009 0.000 1.048 136 K CA 0.845 57.114 56.287 -0.030 0.000 0.928 136 K CB -0.453 32.021 32.500 -0.042 0.000 0.713 136 K HN 0.222 nan 8.250 nan 0.000 0.442 137 L N 0.004 121.248 121.223 0.034 0.000 2.552 137 L HA 0.120 4.460 4.340 -0.001 0.000 0.227 137 L C 1.483 178.393 176.870 0.067 0.000 1.146 137 L CA 0.986 55.876 54.840 0.084 0.000 0.858 137 L CB -0.338 41.826 42.059 0.174 0.000 0.969 137 L HN 0.096 nan 8.230 nan 0.000 0.451 138 M N -1.398 118.228 119.600 0.043 0.000 2.869 138 M HA 0.229 4.709 4.480 -0.001 0.000 0.338 138 M C 1.549 177.862 176.300 0.021 0.000 1.227 138 M CA -0.246 55.077 55.300 0.037 0.000 0.946 138 M CB 0.461 33.086 32.600 0.042 0.000 1.299 138 M HN 0.162 nan 8.290 nan 0.000 0.518 139 A N 0.131 122.962 122.820 0.018 0.000 1.908 139 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 139 A C 1.572 179.161 177.584 0.009 0.000 1.181 139 A CA 1.911 53.954 52.037 0.010 0.000 0.627 139 A CB -0.336 18.670 19.000 0.010 0.000 0.818 139 A HN 0.427 nan 8.150 nan 0.000 0.445 140 D N -0.988 119.418 120.400 0.011 0.000 2.351 140 D HA 0.287 4.927 4.640 -0.001 0.000 0.216 140 D C 1.133 177.439 176.300 0.009 0.000 0.968 140 D CA 1.454 55.458 54.000 0.007 0.000 0.899 140 D CB -0.161 40.642 40.800 0.004 0.000 0.907 140 D HN 0.787 nan 8.370 nan 0.000 0.514 141 G N -2.109 106.700 108.800 0.015 0.000 2.603 141 G HA2 0.389 4.349 3.960 -0.001 0.000 0.686 141 G HA3 0.389 4.349 3.960 -0.001 0.000 0.686 141 G C 0.117 175.037 174.900 0.032 0.000 1.286 141 G CA -0.422 44.689 45.100 0.018 0.000 0.871 141 G HN 0.719 nan 8.290 nan 0.000 0.568 142 G N -1.630 107.194 108.800 0.040 0.000 2.367 142 G HA2 0.723 4.683 3.960 -0.001 0.000 0.272 142 G HA3 0.723 4.683 3.960 -0.001 0.000 0.272 142 G C -0.730 174.216 174.900 0.075 0.000 1.271 142 G CA 0.779 45.921 45.100 0.070 0.000 0.893 142 G HN 2.159 nan 8.290 nan 0.000 0.485 143 S N -0.567 115.207 115.700 0.124 0.000 2.614 143 S HA 0.726 5.196 4.470 -0.001 0.000 0.288 143 S C -0.823 173.861 174.600 0.140 0.000 1.137 143 S CA -0.606 57.658 58.200 0.106 0.000 0.992 143 S CB 0.610 63.860 63.200 0.082 0.000 1.026 143 S HN 0.600 nan 8.310 nan 0.000 0.486 144 I N 4.528 125.145 120.570 0.078 0.000 2.404 144 I HA 0.567 4.736 4.170 -0.001 0.000 0.293 144 I C -0.996 175.128 176.117 0.011 0.000 0.992 144 I CA -0.883 60.462 61.300 0.076 0.000 1.149 144 I CB 1.825 39.852 38.000 0.045 0.000 1.315 144 I HN 0.441 nan 8.210 nan 0.000 0.446 145 L N 6.004 127.250 121.223 0.039 0.000 2.410 145 L HA 0.690 5.029 4.340 -0.001 0.000 0.270 145 L C -0.522 176.373 176.870 0.042 0.000 0.983 145 L CA 0.252 55.072 54.840 -0.033 0.000 0.822 145 L CB 2.131 44.183 42.059 -0.011 0.000 1.285 145 L HN 0.645 nan 8.230 nan 0.000 0.409 146 T N 4.003 118.560 114.554 0.005 0.000 2.831 146 T HA 0.775 5.124 4.350 -0.001 0.000 0.287 146 T C -1.385 173.356 174.700 0.069 0.000 1.070 146 T CA -0.536 61.634 62.100 0.117 0.000 1.010 146 T CB 0.981 69.927 68.868 0.130 0.000 1.264 146 T HN 0.537 nan 8.240 nan 0.000 0.532 147 L N 1.375 122.672 121.223 0.123 0.000 2.381 147 L HA 0.758 5.098 4.340 -0.001 0.000 0.268 147 L C 0.007 176.954 176.870 0.129 0.000 0.997 147 L CA -0.774 54.127 54.840 0.102 0.000 0.818 147 L CB 2.271 44.388 42.059 0.096 0.000 1.310 147 L HN 0.687 nan 8.230 nan 0.000 0.416 148 T N -0.046 114.590 114.554 0.137 0.000 2.654 148 T HA 0.643 4.993 4.350 -0.001 0.000 0.289 148 T C -2.126 172.740 174.700 0.276 0.000 1.062 148 T CA -0.338 61.875 62.100 0.189 0.000 1.041 148 T CB 1.665 70.608 68.868 0.126 0.000 1.417 148 T HN 0.453 nan 8.240 nan 0.000 0.510 149 Y N 0.248 120.624 120.300 0.125 0.000 2.552 149 Y HA 0.431 4.981 4.550 -0.000 0.000 0.337 149 Y C -0.022 175.949 175.900 0.118 0.000 1.094 149 Y CA -1.317 56.837 58.100 0.089 0.000 1.028 149 Y CB 1.091 39.532 38.460 -0.033 0.000 1.321 149 Y HN 0.726 nan 8.280 nan 0.000 0.456 150 Y N 3.509 123.501 120.300 -0.514 0.000 2.348 150 Y HA -0.105 4.444 4.550 -0.001 0.000 0.285 150 Y C 2.038 177.676 175.900 -0.437 0.000 1.173 150 Y CA 2.343 60.215 58.100 -0.379 0.000 1.263 150 Y CB -0.483 37.786 38.460 -0.319 0.000 0.974 150 Y HN 0.902 nan 8.280 nan 0.000 0.547 151 G N -0.578 107.748 108.800 -0.789 0.000 2.549 151 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.222 151 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.222 151 G C 1.749 176.627 174.900 -0.036 0.000 1.100 151 G CA 0.875 45.758 45.100 -0.361 0.000 0.739 151 G HN 0.584 nan 8.290 nan 0.000 0.577 152 A N 0.051 122.863 122.820 -0.013 0.000 2.067 152 A HA 0.202 4.522 4.320 -0.001 0.000 0.217 152 A C 2.108 179.652 177.584 -0.068 0.000 1.156 152 A CA 1.479 53.533 52.037 0.029 0.000 0.683 152 A CB -0.015 19.035 19.000 0.084 0.000 0.808 152 A HN 0.470 nan 8.150 nan 0.000 0.455 153 E N -0.751 119.325 120.200 -0.205 0.000 2.175 153 E HA 0.089 4.438 4.350 -0.001 0.000 0.195 153 E C -0.099 176.307 176.600 -0.323 0.000 0.934 153 E CA 0.374 56.623 56.400 -0.251 0.000 0.870 153 E CB 0.238 29.743 29.700 -0.325 0.000 0.838 153 E HN 0.180 nan 8.360 nan 0.000 0.474 154 K N 1.115 121.207 120.400 -0.513 0.000 2.395 154 K HA 0.383 4.702 4.320 -0.001 0.000 0.247 154 K C -0.605 175.858 176.600 -0.228 0.000 0.973 154 K CA -0.882 55.190 56.287 -0.357 0.000 0.828 154 K CB 2.571 34.807 32.500 -0.440 0.000 1.272 154 K HN -0.152 nan 8.250 nan 0.000 0.439 155 V N 3.565 123.412 119.914 -0.112 0.000 2.450 155 V HA 0.057 4.177 4.120 -0.001 0.000 0.281 155 V C 0.346 176.429 176.094 -0.018 0.000 1.019 155 V CA 0.282 62.554 62.300 -0.046 0.000 1.062 155 V CB -0.161 31.651 31.823 -0.020 0.000 0.979 155 V HN 0.517 nan 8.190 nan 0.000 0.477 156 M N 6.879 126.487 119.600 0.014 0.000 2.578 156 M HA 0.543 5.023 4.480 -0.001 0.000 0.321 156 M C -2.529 173.849 176.300 0.130 0.000 1.182 156 M CA -2.613 52.716 55.300 0.048 0.000 0.965 156 M CB 1.396 33.990 32.600 -0.009 0.000 1.694 156 M HN 0.274 nan 8.290 nan 0.000 0.461 157 P HA 0.247 nan 4.420 nan 0.000 0.274 157 P C -0.560 176.856 177.300 0.193 0.000 1.231 157 P CA -0.044 63.128 63.100 0.121 0.000 0.790 157 P CB 0.316 32.060 31.700 0.072 0.000 0.951 158 N N 0.029 118.832 118.700 0.172 0.000 2.738 158 N HA -0.255 4.485 4.740 -0.001 0.000 0.249 158 N C -0.410 175.264 175.510 0.273 0.000 1.047 158 N CA 0.876 54.031 53.050 0.174 0.000 0.707 158 N CB -1.676 36.900 38.487 0.149 0.000 0.937 158 N HN 0.597 nan 8.380 nan 0.000 0.545 159 Y N -0.475 119.876 120.300 0.085 0.000 2.476 159 Y HA 0.062 4.612 4.550 -0.001 0.000 0.281 159 Y C 1.264 177.219 175.900 0.092 0.000 1.126 159 Y CA 0.767 58.924 58.100 0.095 0.000 1.084 159 Y CB 0.218 38.788 38.460 0.182 0.000 1.339 159 Y HN 0.042 nan 8.280 nan 0.000 0.556 160 N N 0.156 118.966 118.700 0.184 0.000 1.075 160 N HA -0.347 4.393 4.740 -0.001 0.000 0.133 160 N C 1.367 176.963 175.510 0.144 0.000 0.564 160 N CA 2.148 55.323 53.050 0.209 0.000 0.891 160 N CB -1.434 37.209 38.487 0.260 0.000 1.364 160 N HN 0.262 nan 8.380 nan 0.000 0.547 161 V N 0.606 120.685 119.914 0.273 0.000 2.720 161 V HA -0.155 3.964 4.120 -0.001 0.000 0.256 161 V C 2.384 178.478 176.094 -0.001 0.000 1.082 161 V CA 2.421 64.881 62.300 0.266 0.000 1.101 161 V CB -0.396 31.614 31.823 0.311 0.000 0.693 161 V HN 0.508 nan 8.190 nan 0.000 0.479 162 M N 0.827 120.307 119.600 -0.200 0.000 2.296 162 M HA 0.081 4.561 4.480 -0.001 0.000 0.265 162 M C 1.838 177.994 176.300 -0.240 0.000 1.064 162 M CA 1.966 57.031 55.300 -0.392 0.000 1.109 162 M CB -1.011 31.083 32.600 -0.844 0.000 1.396 162 M HN 0.304 nan 8.290 nan 0.000 0.430 163 G N -0.954 107.821 108.800 -0.042 0.000 2.404 163 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.215 163 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.215 163 G C 1.392 176.344 174.900 0.087 0.000 1.174 163 G CA 0.953 46.214 45.100 0.268 0.000 0.780 163 G HN 0.370 nan 8.290 nan 0.000 0.537 164 V N 1.640 121.550 119.914 -0.008 0.000 2.392 164 V HA -0.165 3.955 4.120 -0.001 0.000 0.249 164 V C 3.294 179.412 176.094 0.039 0.000 1.059 164 V CA 2.079 64.382 62.300 0.004 0.000 1.051 164 V CB -0.793 31.047 31.823 0.027 0.000 0.658 164 V HN 0.483 nan 8.190 nan 0.000 0.455 165 A N -0.604 122.223 122.820 0.013 0.000 1.898 165 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 165 A C 2.281 179.888 177.584 0.037 0.000 1.181 165 A CA 1.348 53.377 52.037 -0.012 0.000 0.620 165 A CB -0.346 18.617 19.000 -0.062 0.000 0.819 165 A HN 0.382 nan 8.150 nan 0.000 0.442 166 K N 0.047 120.498 120.400 0.085 0.000 2.155 166 K HA 0.059 4.379 4.320 -0.001 0.000 0.203 166 K C 2.200 178.859 176.600 0.099 0.000 1.052 166 K CA 1.125 57.490 56.287 0.130 0.000 0.948 166 K CB -0.751 31.898 32.500 0.247 0.000 0.728 166 K HN 0.436 nan 8.250 nan 0.000 0.448 167 A N 1.618 124.488 122.820 0.082 0.000 1.908 167 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 167 A C 2.415 180.034 177.584 0.057 0.000 1.181 167 A CA 2.231 54.302 52.037 0.058 0.000 0.627 167 A CB -0.591 18.433 19.000 0.039 0.000 0.818 167 A HN 0.298 nan 8.150 nan 0.000 0.445 168 A N -0.725 122.127 122.820 0.053 0.000 1.898 168 A HA 0.018 4.338 4.320 -0.001 0.000 0.216 168 A C 2.119 179.730 177.584 0.045 0.000 1.181 168 A CA 1.652 53.718 52.037 0.047 0.000 0.620 168 A CB -0.611 18.410 19.000 0.035 0.000 0.819 168 A HN 0.659 nan 8.150 nan 0.000 0.442 169 L N 0.371 121.621 121.223 0.044 0.000 2.012 169 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 169 L C 2.232 179.123 176.870 0.034 0.000 1.073 169 L CA 2.514 57.374 54.840 0.034 0.000 0.748 169 L CB -0.766 41.326 42.059 0.055 0.000 0.891 169 L HN 0.539 nan 8.230 nan 0.000 0.431 170 E N -0.488 119.740 120.200 0.047 0.000 2.058 170 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 170 E C 2.142 178.776 176.600 0.057 0.000 0.997 170 E CA 1.270 57.694 56.400 0.040 0.000 0.801 170 E CB -0.378 29.348 29.700 0.042 0.000 0.746 170 E HN 0.668 nan 8.360 nan 0.000 0.450 171 A N 1.580 124.450 122.820 0.083 0.000 1.902 171 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 171 A C 2.368 180.076 177.584 0.207 0.000 1.181 171 A CA 2.067 54.193 52.037 0.148 0.000 0.623 171 A CB -0.779 18.314 19.000 0.155 0.000 0.818 171 A HN 0.348 nan 8.150 nan 0.000 0.443 172 S N -0.199 115.572 115.700 0.118 0.000 2.374 172 S HA -0.168 4.302 4.470 -0.001 0.000 0.227 172 S C 1.773 176.426 174.600 0.089 0.000 1.037 172 S CA 1.666 59.923 58.200 0.094 0.000 1.024 172 S CB -1.082 62.123 63.200 0.009 0.000 0.861 172 S HN 0.290 nan 8.310 nan 0.000 0.456 173 V N 2.327 122.265 119.914 0.040 0.000 2.392 173 V HA -0.221 3.899 4.120 -0.001 0.000 0.249 173 V C 2.714 178.815 176.094 0.012 0.000 1.059 173 V CA 2.352 64.653 62.300 0.002 0.000 1.051 173 V CB -0.774 31.035 31.823 -0.024 0.000 0.658 173 V HN 0.559 nan 8.190 nan 0.000 0.455 174 K N -1.136 119.281 120.400 0.029 0.000 2.001 174 K HA -0.160 4.159 4.320 -0.001 0.000 0.208 174 K C 2.138 178.689 176.600 -0.082 0.000 1.048 174 K CA 1.879 58.141 56.287 -0.042 0.000 0.932 174 K CB -0.434 32.015 32.500 -0.086 0.000 0.715 174 K HN 0.433 nan 8.250 nan 0.000 0.437 175 Y N 1.364 121.657 120.300 -0.011 0.000 2.165 175 Y HA -0.190 4.359 4.550 -0.001 0.000 0.286 175 Y C 2.123 178.011 175.900 -0.021 0.000 1.155 175 Y CA 1.151 59.244 58.100 -0.011 0.000 1.164 175 Y CB -0.328 38.128 38.460 -0.007 0.000 0.978 175 Y HN -0.027 nan 8.280 nan 0.000 0.513 176 L N -0.972 120.321 121.223 0.117 0.000 2.083 176 L HA -0.263 4.077 4.340 -0.001 0.000 0.209 176 L C 2.641 179.516 176.870 0.008 0.000 1.083 176 L CA 1.046 55.907 54.840 0.035 0.000 0.752 176 L CB -0.751 41.304 42.059 -0.007 0.000 0.899 176 L HN 0.248 nan 8.230 nan 0.000 0.433 177 A N -0.632 122.186 122.820 -0.004 0.000 1.933 177 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 177 A C 2.312 179.884 177.584 -0.019 0.000 1.175 177 A CA 1.691 53.717 52.037 -0.017 0.000 0.628 177 A CB -0.633 18.351 19.000 -0.027 0.000 0.814 177 A HN 0.206 nan 8.150 nan 0.000 0.444 178 V N 0.299 120.197 119.914 -0.027 0.000 2.283 178 V HA -0.188 3.932 4.120 -0.001 0.000 0.243 178 V C 2.187 178.279 176.094 -0.005 0.000 1.039 178 V CA 2.084 64.367 62.300 -0.029 0.000 1.016 178 V CB -0.786 31.002 31.823 -0.059 0.000 0.650 178 V HN 0.468 nan 8.190 nan 0.000 0.449 179 D N 0.260 120.669 120.400 0.014 0.000 2.133 179 D HA -0.180 4.459 4.640 -0.001 0.000 0.192 179 D C 1.903 178.205 176.300 0.002 0.000 1.001 179 D CA 1.643 55.652 54.000 0.015 0.000 0.844 179 D CB -0.133 40.680 40.800 0.022 0.000 0.944 179 D HN 0.346 nan 8.370 nan 0.000 0.447 180 L N -0.441 120.780 121.223 -0.003 0.000 2.554 180 L HA 0.209 4.548 4.340 -0.001 0.000 0.225 180 L C 2.362 179.230 176.870 -0.003 0.000 1.104 180 L CA 0.252 55.089 54.840 -0.006 0.000 0.866 180 L CB 0.062 42.116 42.059 -0.009 0.000 1.047 180 L HN 0.009 nan 8.230 nan 0.000 0.468 181 G N 1.476 110.273 108.800 -0.005 0.000 2.418 181 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.217 181 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.217 181 G C -0.689 174.210 174.900 -0.003 0.000 1.158 181 G CA 0.590 45.688 45.100 -0.004 0.000 0.771 181 G HN 0.293 nan 8.290 nan 0.000 0.545 182 P HA -0.049 nan 4.420 nan 0.000 0.219 182 P C 1.444 178.744 177.300 -0.001 0.000 1.146 182 P CA 0.947 64.046 63.100 -0.002 0.000 0.808 182 P CB 0.055 31.753 31.700 -0.002 0.000 0.779 183 Q N -1.395 118.404 119.800 -0.001 0.000 2.282 183 Q HA 0.103 4.442 4.340 -0.001 0.000 0.205 183 Q C 0.002 176.003 176.000 0.002 0.000 0.915 183 Q CA -0.184 55.619 55.803 0.000 0.000 0.949 183 Q CB -0.498 28.240 28.738 -0.000 0.000 1.035 183 Q HN 0.085 nan 8.270 nan 0.000 0.484 184 N N 0.498 119.199 118.700 0.002 0.000 2.741 184 N HA -0.173 4.567 4.740 -0.001 0.000 0.250 184 N C -1.280 174.235 175.510 0.008 0.000 1.115 184 N CA 0.568 53.619 53.050 0.003 0.000 0.724 184 N CB -1.136 37.352 38.487 0.002 0.000 1.090 184 N HN 0.336 nan 8.380 nan 0.000 0.558 185 I N 1.196 121.771 120.570 0.009 0.000 2.312 185 I HA 0.244 4.413 4.170 -0.001 0.000 0.290 185 I C 0.745 176.868 176.117 0.011 0.000 1.008 185 I CA -0.554 60.755 61.300 0.015 0.000 1.226 185 I CB 1.077 39.085 38.000 0.014 0.000 1.371 185 I HN -0.077 nan 8.210 nan 0.000 0.468 186 R N 5.073 125.583 120.500 0.017 0.000 2.459 186 R HA 0.675 5.014 4.340 -0.001 0.000 0.281 186 R C -1.048 175.254 176.300 0.003 0.000 1.050 186 R CA -0.731 55.377 56.100 0.012 0.000 1.055 186 R CB 1.699 32.012 30.300 0.022 0.000 1.045 186 R HN 0.349 nan 8.270 nan 0.000 0.495 187 V N 2.951 122.855 119.914 -0.017 0.000 2.525 187 V HA 0.403 4.523 4.120 -0.001 0.000 0.299 187 V C -0.454 175.586 176.094 -0.090 0.000 1.034 187 V CA -0.951 61.321 62.300 -0.047 0.000 0.863 187 V CB 1.515 33.315 31.823 -0.039 0.000 0.999 187 V HN 0.790 nan 8.190 nan 0.000 0.423 188 N N 1.992 120.580 118.700 -0.187 0.000 2.697 188 N HA 0.891 5.631 4.740 -0.001 0.000 0.272 188 N C -0.861 174.429 175.510 -0.367 0.000 1.381 188 N CA -0.457 52.385 53.050 -0.347 0.000 0.797 188 N CB 2.775 40.804 38.487 -0.763 0.000 1.523 188 N HN 0.824 nan 8.380 nan 0.000 0.518 189 A N 0.442 123.036 122.820 -0.376 0.000 2.475 189 A HA 0.709 5.029 4.320 -0.001 0.000 0.301 189 A C -1.075 176.382 177.584 -0.213 0.000 1.059 189 A CA -0.552 51.342 52.037 -0.238 0.000 0.710 189 A CB 1.019 19.963 19.000 -0.094 0.000 1.288 189 A HN 0.554 nan 8.150 nan 0.000 0.408 190 I N 1.571 122.090 120.570 -0.086 0.000 2.321 190 I HA 0.266 4.435 4.170 -0.001 0.000 0.291 190 I C 0.609 176.753 176.117 0.045 0.000 0.998 190 I CA -0.271 61.060 61.300 0.053 0.000 1.227 190 I CB 1.917 39.999 38.000 0.136 0.000 1.368 190 I HN 0.558 nan 8.210 nan 0.000 0.466 191 S N 6.193 121.887 115.700 -0.010 0.000 2.485 191 S HA 0.531 5.001 4.470 -0.001 0.000 0.312 191 S C 0.094 174.778 174.600 0.140 0.000 1.102 191 S CA -0.653 57.572 58.200 0.040 0.000 1.066 191 S CB -0.095 63.037 63.200 -0.112 0.000 1.102 191 S HN 0.637 nan 8.310 nan 0.000 0.519 192 A N 4.233 127.169 122.820 0.192 0.000 2.310 192 A HA 0.729 5.049 4.320 -0.001 0.000 0.299 192 A C 0.827 178.567 177.584 0.260 0.000 1.147 192 A CA -0.307 51.845 52.037 0.190 0.000 0.818 192 A CB 0.419 19.513 19.000 0.156 0.000 1.096 192 A HN 0.882 nan 8.150 nan 0.000 0.495 193 G N 1.360 110.282 108.800 0.203 0.000 2.572 193 G HA2 0.528 4.487 3.960 -0.001 0.000 0.261 193 G HA3 0.528 4.487 3.960 -0.001 0.000 0.261 193 G C -2.414 172.588 174.900 0.170 0.000 1.197 193 G CA -1.200 44.020 45.100 0.201 0.000 0.870 193 G HN 0.605 nan 8.290 nan 0.000 0.548 194 P HA 0.235 nan 4.420 nan 0.000 0.271 194 P C -0.578 176.793 177.300 0.118 0.000 1.218 194 P CA 0.133 63.315 63.100 0.138 0.000 0.780 194 P CB 1.194 32.946 31.700 0.086 0.000 0.901 195 I N 2.092 122.798 120.570 0.225 0.000 2.418 195 I HA 0.254 4.424 4.170 -0.001 0.000 0.287 195 I C 0.789 177.051 176.117 0.241 0.000 1.008 195 I CA -1.204 60.195 61.300 0.165 0.000 1.104 195 I CB 1.817 39.898 38.000 0.136 0.000 1.264 195 I HN 0.301 nan 8.210 nan 0.000 0.438 196 K N 4.699 125.164 120.400 0.109 0.000 2.368 196 K HA 0.372 4.692 4.320 -0.001 0.000 0.282 196 K C -0.027 176.656 176.600 0.138 0.000 1.035 196 K CA -0.308 56.057 56.287 0.131 0.000 0.973 196 K CB 0.910 33.414 32.500 0.006 0.000 0.957 196 K HN 0.657 nan 8.250 nan 0.000 0.474 197 T N 0.304 114.957 114.554 0.166 0.000 2.948 197 T HA 0.309 4.658 4.350 -0.001 0.000 0.285 197 T C 0.900 175.644 174.700 0.074 0.000 1.019 197 T CA -1.119 61.040 62.100 0.099 0.000 1.013 197 T CB 0.754 69.666 68.868 0.072 0.000 1.117 197 T HN 0.597 nan 8.240 nan 0.000 0.533 198 L N 0.338 121.590 121.223 0.048 0.000 2.592 198 L HA 0.369 4.708 4.340 -0.001 0.000 0.227 198 L C 1.715 178.601 176.870 0.027 0.000 1.127 198 L CA -0.308 54.554 54.840 0.035 0.000 0.884 198 L CB -0.755 41.321 42.059 0.028 0.000 1.065 198 L HN 0.828 nan 8.230 nan 0.000 0.457 199 A N 0.732 123.566 122.820 0.023 0.000 2.310 199 A HA 0.598 4.918 4.320 -0.001 0.000 0.260 199 A C 0.656 178.251 177.584 0.018 0.000 1.112 199 A CA 0.068 52.110 52.037 0.009 0.000 0.804 199 A CB 0.190 19.186 19.000 -0.007 0.000 1.081 199 A HN 0.206 nan 8.150 nan 0.000 0.499 200 A N 0.248 123.073 122.820 0.008 0.000 2.483 200 A HA 0.510 4.830 4.320 -0.001 0.000 0.238 200 A C 0.857 178.453 177.584 0.021 0.000 1.070 200 A CA 0.424 52.469 52.037 0.013 0.000 0.770 200 A CB -0.438 18.564 19.000 0.004 0.000 1.008 200 A HN 1.811 nan 8.150 nan 0.000 0.497 205 D N -1.686 118.788 120.400 0.123 0.000 2.983 205 D HA -0.197 4.443 4.640 -0.001 0.000 0.225 205 D C 0.977 177.416 176.300 0.232 0.000 1.174 205 D CA 1.439 55.527 54.000 0.146 0.000 0.831 205 D CB -0.745 40.114 40.800 0.099 0.000 1.104 205 D HN 0.353 nan 8.370 nan 0.000 0.421 206 F N 1.264 121.252 119.950 0.064 0.000 2.206 206 F HA -0.047 4.479 4.527 -0.001 0.000 0.298 206 F C 2.376 178.209 175.800 0.055 0.000 1.090 206 F CA 1.794 59.822 58.000 0.047 0.000 1.323 206 F CB -0.034 38.976 39.000 0.016 0.000 1.028 206 F HN 0.093 nan 8.300 nan 0.000 0.492 207 R N -1.149 119.341 120.500 -0.016 0.000 2.152 207 R HA -0.250 4.090 4.340 -0.001 0.000 0.232 207 R C 2.086 178.345 176.300 -0.069 0.000 1.117 207 R CA 1.802 57.834 56.100 -0.114 0.000 0.981 207 R CB -1.760 28.543 30.300 0.005 0.000 0.870 207 R HN 0.410 nan 8.270 nan 0.000 0.451 208 Y N 2.051 122.311 120.300 -0.066 0.000 2.163 208 Y HA -0.072 4.477 4.550 -0.001 0.000 0.288 208 Y C 2.090 177.984 175.900 -0.010 0.000 1.136 208 Y CA 1.281 59.377 58.100 -0.007 0.000 1.147 208 Y CB -0.091 38.384 38.460 0.025 0.000 0.987 208 Y HN -0.076 nan 8.280 nan 0.000 0.509 209 I N -0.502 120.035 120.570 -0.055 0.000 2.179 209 I HA -0.353 3.816 4.170 -0.001 0.000 0.242 209 I C 2.338 178.308 176.117 -0.246 0.000 1.088 209 I CA 1.429 62.648 61.300 -0.136 0.000 1.357 209 I CB -0.603 37.367 38.000 -0.049 0.000 1.051 209 I HN 0.232 nan 8.210 nan 0.000 0.409 210 L N 0.406 121.380 121.223 -0.415 0.000 2.012 210 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 210 L C 2.618 179.293 176.870 -0.325 0.000 1.073 210 L CA 1.490 56.081 54.840 -0.415 0.000 0.748 210 L CB -0.476 41.265 42.059 -0.529 0.000 0.891 210 L HN 0.135 nan 8.230 nan 0.000 0.431 211 K N -0.569 119.625 120.400 -0.344 0.000 2.057 211 K HA -0.218 4.101 4.320 -0.001 0.000 0.206 211 K C 1.919 178.212 176.600 -0.512 0.000 1.050 211 K CA 1.274 57.267 56.287 -0.490 0.000 0.935 211 K CB -0.403 31.845 32.500 -0.419 0.000 0.715 211 K HN 0.340 nan 8.250 nan 0.000 0.439 212 W N 1.763 122.754 121.300 -0.516 0.000 2.321 212 W HA -0.254 4.405 4.660 -0.001 0.000 0.306 212 W C 1.418 177.808 176.519 -0.215 0.000 1.217 212 W CA 1.615 58.756 57.345 -0.339 0.000 1.257 212 W CB -0.331 28.885 29.460 -0.408 0.000 1.145 212 W HN 0.214 nan 8.180 nan 0.000 0.509 213 N N 0.468 119.108 118.700 -0.099 0.000 2.142 213 N HA -0.214 4.526 4.740 -0.001 0.000 0.186 213 N C 1.663 177.096 175.510 -0.129 0.000 1.023 213 N CA 2.067 55.029 53.050 -0.146 0.000 0.852 213 N CB -0.376 37.993 38.487 -0.198 0.000 0.998 213 N HN 0.493 nan 8.380 nan 0.000 0.424 214 E N -0.294 119.777 120.200 -0.214 0.000 2.152 214 E HA -0.151 4.199 4.350 -0.001 0.000 0.192 214 E C 1.200 177.721 176.600 -0.132 0.000 0.983 214 E CA 0.822 57.109 56.400 -0.188 0.000 0.818 214 E CB -0.369 29.189 29.700 -0.236 0.000 0.758 214 E HN 0.352 nan 8.360 nan 0.000 0.467 215 Y N 1.586 121.768 120.300 -0.197 0.000 2.220 215 Y HA 0.008 4.558 4.550 -0.001 0.000 0.291 215 Y C 1.947 177.688 175.900 -0.264 0.000 1.129 215 Y CA 0.852 58.806 58.100 -0.243 0.000 1.161 215 Y CB -0.190 38.069 38.460 -0.336 0.000 0.997 215 Y HN 0.135 nan 8.280 nan 0.000 0.522 216 N N -0.665 117.948 118.700 -0.146 0.000 2.407 216 N HA 0.175 4.914 4.740 -0.001 0.000 0.182 216 N C 0.620 176.107 175.510 -0.038 0.000 1.079 216 N CA 0.474 53.429 53.050 -0.160 0.000 0.882 216 N CB 0.146 38.443 38.487 -0.316 0.000 1.106 216 N HN 0.056 nan 8.380 nan 0.000 0.461 217 A N 2.638 125.500 122.820 0.069 0.000 2.531 217 A HA 0.142 4.461 4.320 -0.001 0.000 0.236 217 A C -1.246 176.320 177.584 -0.031 0.000 1.062 217 A CA -0.723 51.358 52.037 0.073 0.000 0.760 217 A CB 0.150 19.215 19.000 0.109 0.000 0.995 217 A HN -0.024 nan 8.150 nan 0.000 0.501 218 P HA -0.204 nan 4.420 nan 0.000 0.217 218 P C 1.115 178.385 177.300 -0.050 0.000 1.158 218 P CA 1.391 64.443 63.100 -0.080 0.000 0.887 218 P CB -0.009 31.629 31.700 -0.103 0.000 0.792 219 L N -2.087 119.116 121.223 -0.033 0.000 2.610 219 L HA 0.078 4.417 4.340 -0.001 0.000 0.232 219 L C 0.433 177.290 176.870 -0.022 0.000 1.149 219 L CA 0.173 54.999 54.840 -0.024 0.000 0.872 219 L CB -0.418 41.633 42.059 -0.013 0.000 0.992 219 L HN -0.021 nan 8.230 nan 0.000 0.447 220 R N 1.282 121.768 120.500 -0.024 0.000 3.525 220 R HA -0.166 4.173 4.340 -0.001 0.000 0.276 220 R C -0.323 175.958 176.300 -0.033 0.000 1.116 220 R CA 0.721 56.806 56.100 -0.025 0.000 0.745 220 R CB -2.153 28.137 30.300 -0.017 0.000 1.185 220 R HN 0.664 nan 8.270 nan 0.000 0.454 221 R N -2.823 117.656 120.500 -0.035 0.000 2.664 221 R HA 0.376 4.716 4.340 -0.001 0.000 0.266 221 R C -0.610 175.667 176.300 -0.038 0.000 1.046 221 R CA -0.585 55.489 56.100 -0.043 0.000 0.885 221 R CB 0.825 31.110 30.300 -0.026 0.000 1.254 221 R HN 0.016 nan 8.270 nan 0.000 0.465 222 T N -0.805 113.718 114.554 -0.052 0.000 2.904 222 T HA 0.413 4.763 4.350 -0.001 0.000 0.290 222 T C 0.999 175.698 174.700 -0.002 0.000 1.018 222 T CA -0.524 61.553 62.100 -0.037 0.000 1.075 222 T CB 1.267 70.094 68.868 -0.068 0.000 0.986 222 T HN 0.633 nan 8.240 nan 0.000 0.523 223 V N 0.556 120.484 119.914 0.024 0.000 3.051 223 V HA 0.662 4.781 4.120 -0.001 0.000 0.306 223 V C 0.506 176.630 176.094 0.049 0.000 1.083 223 V CA -0.447 61.878 62.300 0.042 0.000 1.104 223 V CB 0.346 32.207 31.823 0.064 0.000 1.027 223 V HN 1.277 nan 8.190 nan 0.000 0.483 224 T N 0.497 115.083 114.554 0.053 0.000 2.942 224 T HA 0.567 4.916 4.350 -0.001 0.000 0.289 224 T C 0.994 175.737 174.700 0.073 0.000 1.044 224 T CA -0.141 61.996 62.100 0.061 0.000 1.023 224 T CB 1.528 70.428 68.868 0.052 0.000 1.123 224 T HN 1.123 nan 8.240 nan 0.000 0.512 225 I N -1.289 119.332 120.570 0.086 0.000 2.700 225 I HA -0.003 4.167 4.170 -0.001 0.000 0.261 225 I C 1.070 177.232 176.117 0.075 0.000 1.219 225 I CA 1.196 62.553 61.300 0.095 0.000 1.463 225 I CB -0.424 37.655 38.000 0.131 0.000 1.092 225 I HN 0.418 nan 8.210 nan 0.000 0.452 226 D N 1.657 122.095 120.400 0.064 0.000 2.162 226 D HA -0.112 4.527 4.640 -0.001 0.000 0.203 226 D C 2.059 178.383 176.300 0.041 0.000 0.967 226 D CA 1.170 55.195 54.000 0.043 0.000 0.840 226 D CB -0.075 40.749 40.800 0.040 0.000 0.972 226 D HN 0.589 nan 8.370 nan 0.000 0.482 227 E N 0.438 120.667 120.200 0.048 0.000 2.047 227 E HA -0.091 4.259 4.350 -0.001 0.000 0.191 227 E C 2.288 178.928 176.600 0.067 0.000 0.987 227 E CA 0.654 57.084 56.400 0.049 0.000 0.799 227 E CB 0.142 29.870 29.700 0.047 0.000 0.752 227 E HN 0.045 nan 8.360 nan 0.000 0.449 228 V N 0.969 120.931 119.914 0.080 0.000 2.515 228 V HA -0.163 3.957 4.120 -0.001 0.000 0.250 228 V C 2.332 178.486 176.094 0.100 0.000 1.058 228 V CA 1.798 64.160 62.300 0.103 0.000 1.064 228 V CB -1.000 30.886 31.823 0.106 0.000 0.675 228 V HN 0.401 nan 8.190 nan 0.000 0.461 229 G N -0.046 108.796 108.800 0.069 0.000 2.440 229 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.218 229 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.218 229 G C 1.224 176.151 174.900 0.045 0.000 1.154 229 G CA 1.150 46.276 45.100 0.043 0.000 0.767 229 G HN 0.497 nan 8.290 nan 0.000 0.552 230 D N -0.111 120.317 120.400 0.047 0.000 2.183 230 D HA -0.038 4.602 4.640 -0.001 0.000 0.203 230 D C 2.753 179.103 176.300 0.083 0.000 0.969 230 D CA 0.345 54.372 54.000 0.045 0.000 0.842 230 D CB -0.198 40.619 40.800 0.028 0.000 0.957 230 D HN 0.208 nan 8.370 nan 0.000 0.484 231 V N 0.797 120.783 119.914 0.121 0.000 2.295 231 V HA -0.153 3.966 4.120 -0.001 0.000 0.246 231 V C 2.562 178.831 176.094 0.292 0.000 1.049 231 V CA 1.981 64.403 62.300 0.203 0.000 1.024 231 V CB -1.062 30.919 31.823 0.264 0.000 0.648 231 V HN 0.236 nan 8.190 nan 0.000 0.447 232 G N 0.276 109.216 108.800 0.233 0.000 2.476 232 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.218 232 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.218 232 G C 1.587 176.549 174.900 0.103 0.000 1.164 232 G CA 1.394 46.613 45.100 0.198 0.000 0.768 232 G HN 0.438 nan 8.290 nan 0.000 0.560 233 L N -0.116 121.131 121.223 0.040 0.000 2.013 233 L HA -0.146 4.193 4.340 -0.001 0.000 0.212 233 L C 2.536 179.390 176.870 -0.027 0.000 1.073 233 L CA 2.326 57.146 54.840 -0.034 0.000 0.753 233 L CB -1.117 40.929 42.059 -0.021 0.000 0.890 233 L HN 0.393 nan 8.230 nan 0.000 0.432 234 Y N -0.622 119.614 120.300 -0.107 0.000 2.114 234 Y HA -0.331 4.219 4.550 -0.001 0.000 0.282 234 Y C 2.151 177.904 175.900 -0.244 0.000 1.165 234 Y CA 2.120 60.096 58.100 -0.207 0.000 1.148 234 Y CB -0.765 37.513 38.460 -0.303 0.000 0.972 234 Y HN 0.229 nan 8.280 nan 0.000 0.504 235 F N -0.165 119.624 119.950 -0.268 0.000 2.206 235 F HA -0.131 4.396 4.527 -0.001 0.000 0.298 235 F C 2.129 177.757 175.800 -0.286 0.000 1.090 235 F CA 1.324 59.115 58.000 -0.349 0.000 1.323 235 F CB -0.549 38.366 39.000 -0.140 0.000 1.028 235 F HN 0.047 nan 8.300 nan 0.000 0.492 236 L N -0.833 120.331 121.223 -0.098 0.000 2.313 236 L HA -0.031 4.309 4.340 -0.001 0.000 0.214 236 L C 1.522 178.271 176.870 -0.202 0.000 1.119 236 L CA 0.319 55.014 54.840 -0.243 0.000 0.809 236 L CB -0.838 40.852 42.059 -0.614 0.000 0.933 236 L HN 0.090 nan 8.230 nan 0.000 0.449 237 S N -1.103 114.478 115.700 -0.197 0.000 2.634 237 S HA 0.045 4.515 4.470 -0.001 0.000 0.261 237 S C 0.617 175.123 174.600 -0.156 0.000 1.271 237 S CA -0.502 57.606 58.200 -0.154 0.000 0.985 237 S CB 1.094 64.219 63.200 -0.125 0.000 0.968 237 S HN 0.052 nan 8.310 nan 0.000 0.568 238 D N 0.161 120.497 120.400 -0.107 0.000 2.347 238 D HA 0.141 4.781 4.640 -0.001 0.000 0.215 238 D C 1.637 177.871 176.300 -0.110 0.000 0.976 238 D CA 0.406 54.352 54.000 -0.091 0.000 0.884 238 D CB -0.344 40.425 40.800 -0.052 0.000 0.915 238 D HN 0.479 nan 8.370 nan 0.000 0.526 239 L N 0.428 121.577 121.223 -0.122 0.000 2.127 239 L HA -0.144 4.196 4.340 -0.001 0.000 0.211 239 L C 1.791 178.554 176.870 -0.178 0.000 1.089 239 L CA 1.277 56.066 54.840 -0.085 0.000 0.757 239 L CB -0.511 41.563 42.059 0.024 0.000 0.899 239 L HN 0.079 nan 8.230 nan 0.000 0.434 240 S N -0.397 115.021 115.700 -0.470 0.000 2.622 240 S HA 0.054 4.523 4.470 -0.001 0.000 0.236 240 S C 1.601 176.051 174.600 -0.251 0.000 0.956 240 S CA -0.635 57.205 58.200 -0.600 0.000 0.971 240 S CB -0.256 62.187 63.200 -1.262 0.000 0.782 240 S HN 0.462 nan 8.310 nan 0.000 0.468 241 R N 1.462 121.872 120.500 -0.149 0.000 2.189 241 R HA -0.044 4.296 4.340 -0.001 0.000 0.223 241 R C 1.558 177.831 176.300 -0.045 0.000 1.092 241 R CA 1.554 57.607 56.100 -0.078 0.000 0.989 241 R CB -0.967 29.300 30.300 -0.055 0.000 0.876 241 R HN 0.536 nan 8.270 nan 0.000 0.457 242 S N -0.035 115.641 115.700 -0.040 0.000 2.593 242 S HA 0.164 4.633 4.470 -0.001 0.000 0.217 242 S C 0.435 175.035 174.600 0.001 0.000 0.966 242 S CA -0.478 57.714 58.200 -0.013 0.000 0.914 242 S CB 0.416 63.614 63.200 -0.004 0.000 0.776 242 S HN 0.074 nan 8.310 nan 0.000 0.523 243 V N 1.346 121.259 119.914 -0.001 0.000 2.378 243 V HA 0.718 4.837 4.120 -0.001 0.000 0.288 243 V C -0.182 175.957 176.094 0.076 0.000 1.016 243 V CA -0.265 62.063 62.300 0.047 0.000 0.840 243 V CB 1.234 33.089 31.823 0.053 0.000 0.994 243 V HN 0.388 nan 8.190 nan 0.000 0.431 244 T N 2.584 117.177 114.554 0.064 0.000 2.889 244 T HA 0.598 4.947 4.350 -0.001 0.000 0.315 244 T C 0.578 175.293 174.700 0.025 0.000 1.291 244 T CA 0.693 62.817 62.100 0.041 0.000 1.028 244 T CB 1.540 70.418 68.868 0.016 0.000 1.235 244 T HN 1.641 nan 8.240 nan 0.000 0.491 245 G N 2.082 110.882 108.800 0.000 0.000 2.153 245 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.252 245 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.252 245 G C -0.124 174.779 174.900 0.005 0.000 0.994 245 G CA 0.797 45.891 45.100 -0.011 0.000 0.698 245 G HN 0.822 nan 8.290 nan 0.000 0.521 246 E N -0.207 120.006 120.200 0.023 0.000 2.216 246 E HA 0.583 4.933 4.350 -0.001 0.000 0.279 246 E C 0.046 176.657 176.600 0.019 0.000 0.997 246 E CA -0.596 55.845 56.400 0.069 0.000 0.817 246 E CB 1.496 31.308 29.700 0.187 0.000 1.096 246 E HN 0.252 nan 8.360 nan 0.000 0.393 247 V N 5.048 124.976 119.914 0.023 0.000 2.328 247 V HA 0.235 4.355 4.120 -0.001 0.000 0.278 247 V C -0.701 175.354 176.094 -0.066 0.000 1.021 247 V CA -0.659 61.610 62.300 -0.053 0.000 0.838 247 V CB 0.673 32.441 31.823 -0.091 0.000 0.999 247 V HN 0.657 nan 8.190 nan 0.000 0.447 248 H N 3.381 122.375 119.070 -0.127 0.000 2.481 248 H HA 0.544 5.099 4.556 -0.001 0.000 0.333 248 H C -0.477 174.767 175.328 -0.141 0.000 1.066 248 H CA -0.612 55.428 56.048 -0.014 0.000 1.209 248 H CB 0.764 30.750 29.762 0.373 0.000 1.445 248 H HN 0.737 nan 8.280 nan 0.000 0.488 249 H N 3.121 121.949 119.070 -0.405 0.000 2.652 249 H HA 0.507 5.063 4.556 -0.001 0.000 0.298 249 H C -0.441 174.727 175.328 -0.266 0.000 1.076 249 H CA -0.054 55.801 56.048 -0.322 0.000 1.360 249 H CB 1.142 30.543 29.762 -0.601 0.000 1.421 249 H HN 0.684 nan 8.280 nan 0.000 0.464 250 A N 3.647 126.485 122.820 0.029 0.000 2.786 250 A HA 0.253 4.572 4.320 -0.001 0.000 0.346 250 A C -0.190 177.456 177.584 0.104 0.000 1.265 250 A CA -0.618 51.455 52.037 0.061 0.000 0.858 250 A CB -0.129 18.937 19.000 0.110 0.000 1.118 250 A HN 0.861 nan 8.150 nan 0.000 0.482 251 D N -0.516 119.951 120.400 0.112 0.000 2.704 251 D HA 0.053 4.692 4.640 -0.001 0.000 0.291 251 D C 0.120 176.487 176.300 0.112 0.000 1.610 251 D CA 0.465 54.544 54.000 0.133 0.000 0.807 251 D CB -0.879 40.032 40.800 0.185 0.000 1.233 251 D HN 0.217 nan 8.370 nan 0.000 0.445 252 S N -0.276 115.470 115.700 0.076 0.000 3.476 252 S HA -0.065 4.404 4.470 -0.001 0.000 0.309 252 S C 1.457 176.073 174.600 0.025 0.000 1.222 252 S CA 1.478 59.704 58.200 0.044 0.000 0.922 252 S CB -1.731 61.489 63.200 0.033 0.000 1.023 252 S HN 1.567 nan 8.310 nan 0.000 0.591 253 G N -0.726 108.102 108.800 0.047 0.000 2.155 253 G HA2 -0.438 3.522 3.960 -0.001 0.000 0.257 253 G HA3 -0.438 3.522 3.960 -0.001 0.000 0.257 253 G C 0.360 175.102 174.900 -0.263 0.000 0.983 253 G CA 0.963 46.009 45.100 -0.090 0.000 0.676 253 G HN 0.868 nan 8.290 nan 0.000 0.528 254 Y N 1.798 121.985 120.300 -0.189 0.000 2.193 254 Y HA -0.271 4.279 4.550 -0.000 0.000 0.285 254 Y C 2.775 178.387 175.900 -0.481 0.000 1.166 254 Y CA 2.587 60.531 58.100 -0.260 0.000 1.181 254 Y CB -0.183 38.173 38.460 -0.173 0.000 0.976 254 Y HN 0.723 nan 8.280 nan 0.000 0.520 255 H N -0.923 117.762 119.070 -0.641 0.000 2.518 255 H HA -0.088 4.468 4.556 -0.001 0.000 0.292 255 H C 1.969 176.935 175.328 -0.604 0.000 1.068 255 H CA 1.648 57.070 56.048 -1.043 0.000 1.275 255 H CB -1.344 27.782 29.762 -1.059 0.000 1.375 255 H HN 0.421 nan 8.280 nan 0.000 0.563 256 V N -0.852 118.476 119.914 -0.977 0.000 3.129 256 V HA 0.109 4.228 4.120 -0.001 0.000 0.259 256 V C 1.139 176.997 176.094 -0.395 0.000 1.116 256 V CA -0.083 61.869 62.300 -0.580 0.000 1.127 256 V CB -0.423 31.071 31.823 -0.547 0.000 0.742 256 V HN 0.032 nan 8.190 nan 0.000 0.474 257 I N 2.666 122.928 120.570 -0.514 0.000 2.452 257 I HA 0.322 4.492 4.170 -0.001 0.000 0.287 257 I C 1.598 177.570 176.117 -0.241 0.000 1.079 257 I CA 0.830 61.892 61.300 -0.396 0.000 1.387 257 I CB 0.403 38.072 38.000 -0.551 0.000 1.404 257 I HN 0.261 nan 8.210 nan 0.000 0.522 258 G N 6.311 115.038 108.800 -0.121 0.000 2.744 258 G HA2 0.135 4.094 3.960 -0.001 0.000 0.211 258 G HA3 0.135 4.094 3.960 -0.001 0.000 0.211 258 G C 0.546 175.456 174.900 0.017 0.000 1.146 258 G CA 0.098 45.177 45.100 -0.034 0.000 0.787 258 G HN 0.486 nan 8.290 nan 0.000 0.534 259 M N 0.000 119.607 119.600 0.012 0.000 2.572 259 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 259 M CA 0.000 55.348 55.300 0.080 0.000 0.988 259 M CB 0.000 32.628 32.600 0.047 0.000 1.302 259 M HN 0.000 nan 8.290 nan 0.000 0.411