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 1fwk_1_B DATA FIRST_RESID 5 DATA SEQUENCE MKVRVKAPCT SANLGVGFDV FGLCLKEPYD VIEVEAIDDK EIIIEVDDKN DATA SEQUENCE IPTDPDKNVA GIVAKKMIDD FNIGKGVKIT IKKGVKAGSG LGSSAASSAG DATA SEQUENCE TAYAINELFK LNLDKLKLVD YASYGELASS GAKHADNVAP AIFGGFTMVT DATA SEQUENCE NYEPLEVLHI PIDFKLDILI AIPNISINTK EAREILPKAV GLKDLVNNVG DATA SEQUENCE KACGMVYALY NKDKSLFGRY MMSDKVIEPV RGKLIPNYFK IKEEVKDKVY DATA SEQUENCE GITISGSGPS IIAFPKEEFI DEVENILRDY YENTIRTEVG KGVEVV 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.343 176.300 0.071 0.000 1.140 5 M CA 0.000 55.358 55.300 0.097 0.000 0.988 5 M CB 0.000 32.696 32.600 0.161 0.000 1.302 6 K N 0.969 121.377 120.400 0.013 0.000 2.324 6 K HA 0.838 5.158 4.320 -0.000 0.000 0.253 6 K C -1.623 174.948 176.600 -0.048 0.000 0.932 6 K CA -0.523 55.761 56.287 -0.004 0.000 0.799 6 K CB 2.963 35.461 32.500 -0.003 0.000 1.154 6 K HN 0.192 nan 8.250 nan 0.000 0.425 7 V N 4.483 124.365 119.914 -0.053 0.000 2.623 7 V HA 0.430 4.550 4.120 -0.000 0.000 0.304 7 V C -1.097 174.969 176.094 -0.047 0.000 1.054 7 V CA -0.783 61.468 62.300 -0.081 0.000 0.882 7 V CB 1.945 33.674 31.823 -0.158 0.000 1.002 7 V HN 0.812 nan 8.190 nan 0.000 0.424 8 R N 3.577 124.053 120.500 -0.040 0.000 2.494 8 R HA 0.890 5.230 4.340 -0.000 0.000 0.305 8 R C -1.713 174.568 176.300 -0.031 0.000 0.959 8 R CA -0.274 55.808 56.100 -0.029 0.000 0.864 8 R CB 2.015 32.300 30.300 -0.025 0.000 1.159 8 R HN 0.532 nan 8.270 nan 0.000 0.446 9 V N 3.173 123.067 119.914 -0.033 0.000 3.216 9 V HA 0.444 4.564 4.120 -0.000 0.000 0.302 9 V C -1.624 174.400 176.094 -0.117 0.000 1.286 9 V CA -0.942 61.330 62.300 -0.047 0.000 1.048 9 V CB 2.788 34.643 31.823 0.053 0.000 1.081 9 V HN 0.759 nan 8.190 nan 0.000 0.442 10 K N 2.669 122.940 120.400 -0.214 0.000 2.206 10 K HA 0.809 5.129 4.320 -0.000 0.000 0.264 10 K C -0.710 175.763 176.600 -0.211 0.000 0.967 10 K CA -0.264 55.814 56.287 -0.349 0.000 0.844 10 K CB 1.919 33.981 32.500 -0.731 0.000 1.099 10 K HN 0.804 nan 8.250 nan 0.000 0.441 11 A N 5.102 127.864 122.820 -0.097 0.000 2.399 11 A HA 0.368 4.688 4.320 -0.000 0.000 0.327 11 A C -2.362 175.245 177.584 0.039 0.000 1.367 11 A CA -1.725 50.290 52.037 -0.037 0.000 0.842 11 A CB 0.146 19.147 19.000 0.002 0.000 1.142 11 A HN 0.429 nan 8.150 nan 0.000 0.495 12 P HA 0.160 nan 4.420 nan 0.000 0.272 12 P C 0.098 177.444 177.300 0.077 0.000 1.230 12 P CA -0.122 63.042 63.100 0.107 0.000 0.788 12 P CB 0.712 32.458 31.700 0.076 0.000 0.949 13 C N 1.523 120.872 119.300 0.082 0.000 2.649 13 C HA 0.529 4.989 4.460 -0.000 0.000 0.377 13 C C 1.080 176.100 174.990 0.051 0.000 1.321 13 C CA 0.498 59.548 59.018 0.053 0.000 2.368 13 C CB 0.106 27.868 27.740 0.037 0.000 2.597 13 C HN 0.752 nan 8.230 nan 0.000 0.678 14 T N -1.000 113.581 114.554 0.044 0.000 2.883 14 T HA 0.559 4.909 4.350 -0.000 0.000 0.301 14 T C -0.930 173.800 174.700 0.050 0.000 1.158 14 T CA -0.522 61.609 62.100 0.052 0.000 1.007 14 T CB 1.592 70.487 68.868 0.045 0.000 1.186 14 T HN 0.642 nan 8.240 nan 0.000 0.499 15 S N 0.285 116.030 115.700 0.075 0.000 2.596 15 S HA 0.731 5.201 4.470 -0.000 0.000 0.318 15 S C -0.130 174.527 174.600 0.095 0.000 1.097 15 S CA -0.428 57.819 58.200 0.079 0.000 1.080 15 S CB 0.125 63.389 63.200 0.107 0.000 0.991 15 S HN 1.187 nan 8.310 nan 0.000 0.471 16 A N 4.475 127.331 122.820 0.059 0.000 2.281 16 A HA 0.824 5.144 4.320 -0.000 0.000 0.329 16 A C 0.812 178.448 177.584 0.088 0.000 1.122 16 A CA -0.339 51.732 52.037 0.056 0.000 0.850 16 A CB 0.217 19.209 19.000 -0.013 0.000 1.207 16 A HN 1.021 nan 8.150 nan 0.000 0.495 17 N N -1.435 117.327 118.700 0.102 0.000 1.829 17 N HA -0.206 4.534 4.740 -0.000 0.000 0.213 17 N C 0.218 175.857 175.510 0.216 0.000 0.597 17 N CA 1.754 54.885 53.050 0.135 0.000 4.299 17 N CB -1.588 37.000 38.487 0.168 0.000 0.708 17 N HN 1.229 nan 8.380 nan 0.000 0.229 18 L N 1.035 122.404 121.223 0.243 0.000 3.795 18 L HA -0.187 4.153 4.340 -0.000 0.000 0.489 18 L C 1.477 178.477 176.870 0.217 0.000 1.259 18 L CA 0.866 55.887 54.840 0.301 0.000 0.765 18 L CB -2.266 40.097 42.059 0.507 0.000 1.519 18 L HN 0.903 nan 8.230 nan 0.000 0.842 19 G N 0.064 108.956 108.800 0.154 0.000 2.846 19 G HA2 -0.462 3.498 3.960 -0.000 0.000 0.317 19 G HA3 -0.462 3.498 3.960 -0.000 0.000 0.317 19 G C 0.730 175.667 174.900 0.062 0.000 1.210 19 G CA 1.322 46.487 45.100 0.108 0.000 0.972 19 G HN 1.157 nan 8.290 nan 0.000 0.567 20 V N -0.047 119.877 119.914 0.016 0.000 3.444 20 V HA 0.485 4.605 4.120 -0.000 0.000 0.271 20 V C 2.202 178.156 176.094 -0.233 0.000 1.188 20 V CA 2.121 64.384 62.300 -0.062 0.000 1.168 20 V CB -0.415 31.376 31.823 -0.052 0.000 0.810 20 V HN 1.698 nan 8.190 nan 0.000 0.500 21 G N -0.464 108.116 108.800 -0.366 0.000 3.314 21 G HA2 0.113 4.073 3.960 -0.000 0.000 0.238 21 G HA3 0.113 4.073 3.960 -0.000 0.000 0.238 21 G C 0.191 174.926 174.900 -0.276 0.000 1.184 21 G CA -0.528 44.026 45.100 -0.910 0.000 0.806 21 G HN 0.463 nan 8.290 nan 0.000 0.536 22 F N 1.887 121.724 119.950 -0.189 0.000 2.500 22 F HA -0.029 4.498 4.527 -0.000 0.000 0.409 22 F C 0.804 176.576 175.800 -0.047 0.000 0.982 22 F CA 0.728 58.681 58.000 -0.079 0.000 1.163 22 F CB 0.420 39.386 39.000 -0.057 0.000 0.942 22 F HN 0.304 nan 8.300 nan 0.000 0.535 23 D N 2.468 122.477 120.400 -0.651 0.000 3.046 23 D HA -0.207 4.433 4.640 -0.000 0.000 0.210 23 D C 0.784 177.010 176.300 -0.123 0.000 1.124 23 D CA 1.250 54.980 54.000 -0.450 0.000 0.986 23 D CB -1.378 39.109 40.800 -0.521 0.000 1.118 23 D HN 0.366 nan 8.370 nan 0.000 0.416 24 V N -1.148 118.719 119.914 -0.078 0.000 3.102 24 V HA 0.209 4.329 4.120 -0.000 0.000 0.225 24 V C 1.001 177.190 176.094 0.158 0.000 1.301 24 V CA 0.062 62.379 62.300 0.029 0.000 1.308 24 V CB 0.204 32.045 31.823 0.030 0.000 1.129 24 V HN 0.077 nan 8.190 nan 0.000 0.502 25 F N 1.056 120.950 119.950 -0.093 0.000 2.429 25 F HA 0.562 5.089 4.527 -0.000 0.000 0.348 25 F C 0.810 176.500 175.800 -0.184 0.000 1.109 25 F CA 0.150 58.032 58.000 -0.197 0.000 1.232 25 F CB 1.012 40.025 39.000 0.021 0.000 1.157 25 F HN 0.234 nan 8.300 nan 0.000 0.564 26 G N 3.153 111.843 108.800 -0.184 0.000 2.731 26 G HA2 0.540 4.500 3.960 -0.000 0.000 0.298 26 G HA3 0.540 4.500 3.960 -0.000 0.000 0.298 26 G C -2.415 172.442 174.900 -0.072 0.000 1.424 26 G CA -0.535 44.520 45.100 -0.075 0.000 1.029 26 G HN 0.467 nan 8.290 nan 0.000 0.518 27 L N 2.349 123.630 121.223 0.098 0.000 2.349 27 L HA 0.655 4.995 4.340 -0.000 0.000 0.278 27 L C -0.053 176.891 176.870 0.123 0.000 0.996 27 L CA -0.801 54.142 54.840 0.172 0.000 0.825 27 L CB 1.498 43.751 42.059 0.324 0.000 1.243 27 L HN 0.634 nan 8.230 nan 0.000 0.412 28 C N 6.281 125.638 119.300 0.096 0.000 2.499 28 C HA 0.503 4.963 4.460 -0.000 0.000 0.386 28 C C 0.299 175.335 174.990 0.077 0.000 1.293 28 C CA -0.818 58.243 59.018 0.072 0.000 1.884 28 C CB -1.055 26.715 27.740 0.050 0.000 2.509 28 C HN 0.787 nan 8.230 nan 0.000 0.566 29 L N 5.706 126.974 121.223 0.076 0.000 2.416 29 L HA 0.374 4.714 4.340 -0.000 0.000 0.262 29 L C 1.377 178.291 176.870 0.073 0.000 1.093 29 L CA -0.406 54.481 54.840 0.078 0.000 0.801 29 L CB 0.610 42.713 42.059 0.072 0.000 1.191 29 L HN 0.764 nan 8.230 nan 0.000 0.459 30 K N 0.121 120.566 120.400 0.075 0.000 2.098 30 K HA 0.069 4.389 4.320 -0.000 0.000 0.203 30 K C -0.234 176.452 176.600 0.143 0.000 1.051 30 K CA 0.885 57.227 56.287 0.092 0.000 0.957 30 K CB 0.483 33.026 32.500 0.072 0.000 0.738 30 K HN 0.616 nan 8.250 nan 0.000 0.447 31 E N -0.241 120.004 120.200 0.075 0.000 2.383 31 E HA 0.303 4.653 4.350 -0.000 0.000 0.275 31 E C -2.695 173.896 176.600 -0.015 0.000 0.918 31 E CA -2.298 54.100 56.400 -0.002 0.000 0.764 31 E CB 2.125 31.770 29.700 -0.091 0.000 1.252 31 E HN -0.072 nan 8.360 nan 0.000 0.449 32 P HA 0.148 nan 4.420 nan 0.000 0.275 32 P C -1.389 175.896 177.300 -0.024 0.000 1.270 32 P CA -0.168 62.850 63.100 -0.136 0.000 0.791 32 P CB 0.236 31.881 31.700 -0.091 0.000 1.089 33 Y N -3.487 116.813 120.300 0.001 0.000 2.558 33 Y HA 0.540 5.090 4.550 -0.000 0.000 0.333 33 Y C -1.398 174.501 175.900 -0.001 0.000 1.125 33 Y CA -1.832 56.266 58.100 -0.003 0.000 1.039 33 Y CB -0.129 38.325 38.460 -0.010 0.000 1.331 33 Y HN 0.083 nan 8.280 nan 0.000 0.456 34 D N 1.628 122.188 120.400 0.267 0.000 2.304 34 D HA 0.463 5.103 4.640 -0.000 0.000 0.250 34 D C -0.787 175.614 176.300 0.168 0.000 1.107 34 D CA -0.106 53.998 54.000 0.174 0.000 0.885 34 D CB 2.108 42.963 40.800 0.091 0.000 1.192 34 D HN 0.493 nan 8.370 nan 0.000 0.436 35 V N 4.440 124.446 119.914 0.153 0.000 2.350 35 V HA 0.351 4.471 4.120 -0.000 0.000 0.276 35 V C 0.235 176.352 176.094 0.038 0.000 1.028 35 V CA -0.656 61.686 62.300 0.070 0.000 0.860 35 V CB 1.209 33.095 31.823 0.106 0.000 0.990 35 V HN 0.418 nan 8.190 nan 0.000 0.453 36 I N 4.323 124.898 120.570 0.009 0.000 2.509 36 I HA 0.649 4.819 4.170 -0.000 0.000 0.293 36 I C -0.612 175.507 176.117 0.003 0.000 1.020 36 I CA -0.383 60.925 61.300 0.014 0.000 1.088 36 I CB 2.052 40.063 38.000 0.019 0.000 1.267 36 I HN 0.753 nan 8.210 nan 0.000 0.430 37 E N 6.070 126.274 120.200 0.007 0.000 2.248 37 E HA 0.576 4.926 4.350 -0.000 0.000 0.267 37 E C -1.972 174.633 176.600 0.007 0.000 0.877 37 E CA -0.691 55.710 56.400 0.001 0.000 0.759 37 E CB 2.390 32.093 29.700 0.003 0.000 1.182 37 E HN 0.456 nan 8.360 nan 0.000 0.418 38 V N 4.722 124.639 119.914 0.004 0.000 2.439 38 V HA 0.206 4.326 4.120 -0.000 0.000 0.277 38 V C -0.961 175.156 176.094 0.037 0.000 1.008 38 V CA -0.673 61.640 62.300 0.021 0.000 0.846 38 V CB 1.460 33.299 31.823 0.026 0.000 1.031 38 V HN 0.697 nan 8.190 nan 0.000 0.441 39 E N 3.059 123.281 120.200 0.038 0.000 2.249 39 E HA 0.675 5.025 4.350 -0.000 0.000 0.280 39 E C 0.065 176.703 176.600 0.064 0.000 1.016 39 E CA -0.555 55.873 56.400 0.048 0.000 0.830 39 E CB 1.999 31.715 29.700 0.027 0.000 1.081 39 E HN 0.723 nan 8.360 nan 0.000 0.395 40 A N 4.604 127.482 122.820 0.097 0.000 2.350 40 A HA 0.324 4.644 4.320 -0.000 0.000 0.293 40 A C 0.349 177.941 177.584 0.014 0.000 1.231 40 A CA -0.463 51.611 52.037 0.061 0.000 0.883 40 A CB -0.578 18.477 19.000 0.093 0.000 1.133 40 A HN 0.664 nan 8.150 nan 0.000 0.533 41 I N -0.719 119.847 120.570 -0.007 0.000 3.223 41 I HA 0.426 4.596 4.170 -0.000 0.000 0.317 41 I C 0.108 176.208 176.117 -0.029 0.000 1.050 41 I CA -0.845 60.447 61.300 -0.012 0.000 1.069 41 I CB 0.710 38.704 38.000 -0.010 0.000 1.406 41 I HN 0.448 nan 8.210 nan 0.000 0.596 42 D N 0.982 121.367 120.400 -0.024 0.000 2.202 42 D HA -0.060 4.580 4.640 -0.000 0.000 0.214 42 D C 0.302 176.584 176.300 -0.031 0.000 0.967 42 D CA 0.750 54.732 54.000 -0.029 0.000 0.871 42 D CB -0.202 40.586 40.800 -0.021 0.000 1.020 42 D HN 0.720 nan 8.370 nan 0.000 0.474 43 D N 1.350 121.737 120.400 -0.023 0.000 2.319 43 D HA -0.092 4.547 4.640 -0.000 0.000 0.235 43 D C 0.121 176.405 176.300 -0.027 0.000 1.304 43 D CA 0.130 54.117 54.000 -0.021 0.000 0.894 43 D CB 0.749 41.540 40.800 -0.015 0.000 1.183 43 D HN -0.011 nan 8.370 nan 0.000 0.472 44 K N 0.094 120.479 120.400 -0.024 0.000 2.969 44 K HA 0.178 4.498 4.320 -0.000 0.000 0.222 44 K C -0.456 176.132 176.600 -0.021 0.000 1.172 44 K CA -0.285 55.986 56.287 -0.026 0.000 1.192 44 K CB 0.209 32.694 32.500 -0.024 0.000 1.111 44 K HN 0.317 nan 8.250 nan 0.000 0.457 45 E N 0.674 120.863 120.200 -0.018 0.000 2.235 45 E HA 0.408 4.758 4.350 -0.000 0.000 0.265 45 E C -0.595 175.997 176.600 -0.012 0.000 0.940 45 E CA -0.584 55.809 56.400 -0.012 0.000 0.819 45 E CB 1.858 31.553 29.700 -0.008 0.000 1.206 45 E HN 0.115 nan 8.360 nan 0.000 0.409 46 I N 3.027 123.592 120.570 -0.007 0.000 2.371 46 I HA 0.314 4.484 4.170 -0.000 0.000 0.282 46 I C -0.601 175.517 176.117 0.000 0.000 1.031 46 I CA -0.278 61.019 61.300 -0.005 0.000 1.180 46 I CB 0.351 38.349 38.000 -0.003 0.000 1.336 46 I HN 0.275 nan 8.210 nan 0.000 0.467 47 I N 6.977 127.548 120.570 0.002 0.000 2.336 47 I HA 0.387 4.557 4.170 -0.000 0.000 0.292 47 I C -0.132 175.990 176.117 0.008 0.000 0.991 47 I CA -0.505 60.798 61.300 0.004 0.000 1.227 47 I CB 1.546 39.548 38.000 0.004 0.000 1.366 47 I HN 0.388 nan 8.210 nan 0.000 0.466 48 I N 6.494 127.070 120.570 0.009 0.000 2.354 48 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 48 I C -0.207 175.917 176.117 0.012 0.000 1.007 48 I CA -0.409 60.899 61.300 0.012 0.000 1.167 48 I CB 0.908 38.916 38.000 0.013 0.000 1.320 48 I HN 0.539 nan 8.210 nan 0.000 0.458 49 E N 6.497 126.705 120.200 0.013 0.000 2.063 49 E HA 0.411 4.761 4.350 -0.000 0.000 0.265 49 E C -1.116 175.494 176.600 0.016 0.000 0.919 49 E CA -0.417 55.991 56.400 0.014 0.000 0.756 49 E CB 2.031 31.738 29.700 0.013 0.000 1.120 49 E HN 0.270 nan 8.360 nan 0.000 0.414 50 V N 3.679 123.603 119.914 0.016 0.000 2.409 50 V HA 0.051 4.171 4.120 -0.000 0.000 0.290 50 V C -0.125 175.978 176.094 0.017 0.000 1.017 50 V CA -1.151 61.160 62.300 0.018 0.000 0.841 50 V CB 1.335 33.169 31.823 0.019 0.000 1.003 50 V HN 0.698 nan 8.190 nan 0.000 0.426 51 D N 3.318 123.729 120.400 0.018 0.000 2.341 51 D HA 0.145 4.785 4.640 -0.000 0.000 0.235 51 D C 0.246 176.554 176.300 0.014 0.000 1.265 51 D CA 0.138 54.147 54.000 0.015 0.000 0.888 51 D CB 0.237 41.047 40.800 0.016 0.000 1.192 51 D HN 0.675 nan 8.370 nan 0.000 0.462 52 D N -0.771 119.636 120.400 0.012 0.000 3.729 52 D HA -0.181 4.459 4.640 -0.000 0.000 0.242 52 D C -0.380 175.926 176.300 0.011 0.000 1.091 52 D CA 0.128 54.134 54.000 0.010 0.000 1.096 52 D CB -0.502 40.304 40.800 0.010 0.000 0.901 52 D HN 0.440 nan 8.370 nan 0.000 0.416 53 K N 2.291 122.697 120.400 0.009 0.000 2.942 53 K HA -0.015 4.305 4.320 -0.000 0.000 0.249 53 K C 1.009 177.615 176.600 0.009 0.000 0.911 53 K CA 0.098 56.391 56.287 0.009 0.000 1.100 53 K CB -0.593 31.912 32.500 0.008 0.000 0.952 53 K HN 0.443 nan 8.250 nan 0.000 0.467 54 N N 0.227 118.933 118.700 0.009 0.000 2.282 54 N HA 0.049 4.789 4.740 -0.000 0.000 0.185 54 N C -0.459 175.057 175.510 0.010 0.000 1.099 54 N CA 0.009 53.064 53.050 0.009 0.000 0.878 54 N CB 0.465 38.956 38.487 0.008 0.000 0.993 54 N HN 0.077 nan 8.380 nan 0.000 0.481 55 I N 2.758 123.335 120.570 0.012 0.000 2.291 55 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 55 I C -2.148 173.978 176.117 0.014 0.000 1.050 55 I CA -1.950 59.359 61.300 0.014 0.000 1.245 55 I CB 1.094 39.105 38.000 0.017 0.000 1.405 55 I HN -0.161 nan 8.210 nan 0.000 0.478 56 P HA -0.088 nan 4.420 nan 0.000 0.257 56 P C 0.804 178.112 177.300 0.015 0.000 1.153 56 P CA 0.548 63.657 63.100 0.014 0.000 0.762 56 P CB 0.300 32.009 31.700 0.015 0.000 0.743 57 T N -1.290 113.272 114.554 0.013 0.000 3.081 57 T HA 0.017 4.367 4.350 -0.000 0.000 0.250 57 T C 0.456 175.163 174.700 0.012 0.000 1.100 57 T CA -0.127 61.981 62.100 0.013 0.000 1.038 57 T CB -0.352 68.523 68.868 0.011 0.000 0.962 57 T HN 0.287 nan 8.240 nan 0.000 0.516 58 D N 2.696 123.103 120.400 0.012 0.000 2.344 58 D HA 0.237 4.877 4.640 -0.000 0.000 0.253 58 D C -1.533 174.775 176.300 0.013 0.000 1.255 58 D CA -2.482 51.524 54.000 0.011 0.000 0.894 58 D CB 1.321 42.127 40.800 0.010 0.000 1.067 58 D HN -0.056 nan 8.370 nan 0.000 0.492 59 P HA -0.239 nan 4.420 nan 0.000 0.222 59 P C 0.755 178.067 177.300 0.019 0.000 1.155 59 P CA 1.226 64.335 63.100 0.014 0.000 0.890 59 P CB 0.207 31.913 31.700 0.010 0.000 0.790 60 D N -1.847 118.564 120.400 0.018 0.000 2.277 60 D HA -0.099 4.541 4.640 -0.000 0.000 0.208 60 D C 1.789 178.103 176.300 0.023 0.000 0.962 60 D CA 0.996 55.009 54.000 0.022 0.000 0.865 60 D CB -0.062 40.749 40.800 0.018 0.000 0.939 60 D HN -0.022 nan 8.370 nan 0.000 0.510 61 K N 0.112 120.524 120.400 0.020 0.000 2.308 61 K HA 0.068 4.388 4.320 -0.000 0.000 0.197 61 K C 0.561 177.175 176.600 0.022 0.000 1.049 61 K CA -0.083 56.215 56.287 0.019 0.000 0.991 61 K CB 0.065 32.574 32.500 0.015 0.000 0.836 61 K HN -0.077 nan 8.250 nan 0.000 0.500 62 N N 0.378 119.093 118.700 0.024 0.000 2.529 62 N HA -0.011 4.729 4.740 -0.000 0.000 0.278 62 N C 0.899 176.429 175.510 0.034 0.000 1.146 62 N CA 0.089 53.155 53.050 0.026 0.000 0.980 62 N CB 1.451 39.952 38.487 0.023 0.000 1.124 62 N HN -0.165 nan 8.380 nan 0.000 0.458 63 V N 3.565 123.502 119.914 0.038 0.000 2.287 63 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 63 V C 2.259 178.384 176.094 0.051 0.000 1.053 63 V CA 2.410 64.740 62.300 0.050 0.000 1.027 63 V CB -0.957 30.897 31.823 0.053 0.000 0.646 63 V HN 0.844 nan 8.190 nan 0.000 0.447 64 A N 0.172 123.017 122.820 0.041 0.000 2.067 64 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 64 A C 2.319 179.920 177.584 0.028 0.000 1.158 64 A CA 1.642 53.700 52.037 0.035 0.000 0.661 64 A CB -0.880 18.138 19.000 0.030 0.000 0.801 64 A HN 0.550 nan 8.150 nan 0.000 0.452 65 G N -0.048 108.769 108.800 0.028 0.000 2.421 65 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.217 65 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.217 65 G C 1.471 176.387 174.900 0.028 0.000 1.143 65 G CA 0.954 46.068 45.100 0.022 0.000 0.784 65 G HN 0.479 nan 8.290 nan 0.000 0.541 66 I N 0.450 121.048 120.570 0.046 0.000 2.233 66 I HA -0.120 4.050 4.170 -0.000 0.000 0.243 66 I C 2.743 178.907 176.117 0.078 0.000 1.093 66 I CA 0.471 61.816 61.300 0.075 0.000 1.380 66 I CB -0.390 37.668 38.000 0.097 0.000 1.067 66 I HN -0.003 nan 8.210 nan 0.000 0.413 67 V N 1.376 121.330 119.914 0.067 0.000 2.261 67 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 67 V C 2.834 178.895 176.094 -0.056 0.000 1.047 67 V CA 2.039 64.356 62.300 0.028 0.000 1.015 67 V CB -1.237 30.611 31.823 0.042 0.000 0.642 67 V HN 0.496 nan 8.190 nan 0.000 0.446 68 A N 1.404 124.205 122.820 -0.031 0.000 1.896 68 A HA -0.353 3.967 4.320 -0.000 0.000 0.220 68 A C 2.239 179.779 177.584 -0.073 0.000 1.206 68 A CA 3.007 55.015 52.037 -0.049 0.000 0.647 68 A CB -0.668 18.321 19.000 -0.018 0.000 0.828 68 A HN 0.762 nan 8.150 nan 0.000 0.455 69 K N -0.783 119.591 120.400 -0.043 0.000 1.963 69 K HA -0.222 4.098 4.320 -0.000 0.000 0.216 69 K C 1.941 178.493 176.600 -0.080 0.000 1.045 69 K CA 1.719 57.981 56.287 -0.043 0.000 0.954 69 K CB -0.496 32.002 32.500 -0.004 0.000 0.732 69 K HN 0.150 nan 8.250 nan 0.000 0.442 70 K N 1.055 121.408 120.400 -0.078 0.000 2.259 70 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 70 K C 1.950 178.364 176.600 -0.310 0.000 1.044 70 K CA 1.948 58.140 56.287 -0.159 0.000 0.931 70 K CB -0.269 32.094 32.500 -0.228 0.000 0.726 70 K HN 0.448 nan 8.250 nan 0.000 0.467 71 M N -0.957 118.416 119.600 -0.378 0.000 2.334 71 M HA 0.051 4.530 4.480 -0.000 0.000 0.266 71 M C 1.878 178.087 176.300 -0.152 0.000 1.082 71 M CA 0.956 55.971 55.300 -0.476 0.000 1.141 71 M CB -0.020 32.242 32.600 -0.563 0.000 1.380 71 M HN 0.059 nan 8.290 nan 0.000 0.440 72 I N 0.098 120.598 120.570 -0.118 0.000 2.353 72 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 72 I C 2.305 178.416 176.117 -0.010 0.000 1.119 72 I CA 0.956 62.218 61.300 -0.062 0.000 1.417 72 I CB -0.639 37.308 38.000 -0.088 0.000 1.078 72 I HN 0.368 nan 8.210 nan 0.000 0.421 73 D N 1.900 122.284 120.400 -0.028 0.000 2.120 73 D HA -0.271 4.369 4.640 -0.000 0.000 0.191 73 D C 1.504 177.805 176.300 0.002 0.000 0.994 73 D CA 2.267 56.258 54.000 -0.015 0.000 0.838 73 D CB -0.248 40.541 40.800 -0.018 0.000 0.976 73 D HN 0.224 nan 8.370 nan 0.000 0.447 74 D N -1.130 119.282 120.400 0.020 0.000 2.228 74 D HA -0.154 4.485 4.640 -0.000 0.000 0.203 74 D C 1.255 177.479 176.300 -0.127 0.000 0.988 74 D CA 0.867 54.867 54.000 -0.001 0.000 0.864 74 D CB -0.352 40.516 40.800 0.112 0.000 0.928 74 D HN 0.341 nan 8.370 nan 0.000 0.469 75 F N 0.008 119.916 119.950 -0.071 0.000 2.661 75 F HA 0.200 4.727 4.527 -0.000 0.000 0.306 75 F C 0.187 175.945 175.800 -0.071 0.000 1.094 75 F CA -0.491 57.477 58.000 -0.053 0.000 1.254 75 F CB -0.179 38.791 39.000 -0.050 0.000 1.040 75 F HN -0.233 nan 8.300 nan 0.000 0.562 76 N N 1.792 120.520 118.700 0.046 0.000 2.666 76 N HA -0.235 4.505 4.740 -0.000 0.000 0.274 76 N C 0.800 176.292 175.510 -0.031 0.000 1.043 76 N CA 0.683 53.728 53.050 -0.008 0.000 0.782 76 N CB -1.315 37.157 38.487 -0.026 0.000 0.912 76 N HN 0.402 nan 8.380 nan 0.000 0.556 77 I N -0.816 119.713 120.570 -0.069 0.000 3.226 77 I HA -0.024 4.146 4.170 -0.000 0.000 0.277 77 I C 1.902 177.944 176.117 -0.125 0.000 1.243 77 I CA 0.710 61.918 61.300 -0.153 0.000 1.459 77 I CB -0.168 37.661 38.000 -0.286 0.000 1.093 77 I HN 0.508 nan 8.210 nan 0.000 0.453 78 G N 2.232 110.981 108.800 -0.086 0.000 2.244 78 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.274 78 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.274 78 G C 0.287 175.142 174.900 -0.074 0.000 1.002 78 G CA 0.697 45.757 45.100 -0.067 0.000 0.740 78 G HN 0.420 nan 8.290 nan 0.000 0.516 79 K N -0.656 119.683 120.400 -0.101 0.000 2.258 79 K HA 0.664 4.984 4.320 -0.000 0.000 0.236 79 K C 0.790 177.341 176.600 -0.080 0.000 1.008 79 K CA -0.379 55.850 56.287 -0.096 0.000 0.869 79 K CB 1.590 34.008 32.500 -0.136 0.000 1.171 79 K HN 0.195 nan 8.250 nan 0.000 0.447 80 G N -0.187 108.576 108.800 -0.061 0.000 2.601 80 G HA2 0.616 4.576 3.960 -0.000 0.000 0.317 80 G HA3 0.616 4.576 3.960 -0.000 0.000 0.317 80 G C -1.153 173.722 174.900 -0.041 0.000 1.246 80 G CA -0.527 44.547 45.100 -0.044 0.000 1.012 80 G HN 0.282 nan 8.290 nan 0.000 0.494 81 V N -0.477 119.423 119.914 -0.024 0.000 3.012 81 V HA 0.479 4.599 4.120 -0.000 0.000 0.307 81 V C -0.694 175.401 176.094 0.001 0.000 1.166 81 V CA -1.068 61.227 62.300 -0.009 0.000 0.974 81 V CB 2.245 34.066 31.823 -0.003 0.000 1.040 81 V HN 0.693 nan 8.190 nan 0.000 0.428 82 K N 3.363 123.768 120.400 0.009 0.000 2.244 82 K HA 0.725 5.045 4.320 -0.000 0.000 0.260 82 K C -1.336 175.273 176.600 0.015 0.000 0.951 82 K CA -0.512 55.781 56.287 0.010 0.000 0.826 82 K CB 2.160 34.666 32.500 0.010 0.000 1.108 82 K HN 0.539 nan 8.250 nan 0.000 0.433 83 I N 2.452 123.030 120.570 0.014 0.000 2.382 83 I HA 0.153 4.323 4.170 -0.000 0.000 0.286 83 I C -0.254 175.873 176.117 0.016 0.000 1.002 83 I CA -0.660 60.650 61.300 0.016 0.000 1.135 83 I CB 1.874 39.884 38.000 0.017 0.000 1.288 83 I HN 0.436 nan 8.210 nan 0.000 0.448 84 T N 7.387 121.951 114.554 0.016 0.000 2.727 84 T HA 0.500 4.850 4.350 -0.000 0.000 0.298 84 T C 0.034 174.747 174.700 0.022 0.000 0.942 84 T CA -0.059 62.051 62.100 0.017 0.000 0.997 84 T CB 0.225 69.102 68.868 0.016 0.000 0.917 84 T HN 0.301 nan 8.240 nan 0.000 0.487 85 I N 3.962 124.547 120.570 0.024 0.000 2.382 85 I HA 0.299 4.469 4.170 -0.000 0.000 0.285 85 I C 0.206 176.343 176.117 0.034 0.000 1.007 85 I CA -0.713 60.605 61.300 0.030 0.000 1.142 85 I CB 1.300 39.317 38.000 0.029 0.000 1.289 85 I HN 0.325 nan 8.210 nan 0.000 0.453 86 K N 7.090 127.517 120.400 0.045 0.000 2.299 86 K HA 0.227 4.547 4.320 -0.000 0.000 0.268 86 K C -0.201 176.434 176.600 0.059 0.000 1.075 86 K CA -0.717 55.600 56.287 0.051 0.000 0.936 86 K CB 1.111 33.650 32.500 0.065 0.000 1.228 86 K HN 0.456 nan 8.250 nan 0.000 0.454 87 K N 1.626 122.051 120.400 0.041 0.000 2.436 87 K HA 0.030 4.350 4.320 -0.000 0.000 0.282 87 K C 0.741 177.359 176.600 0.030 0.000 1.044 87 K CA 0.053 56.362 56.287 0.037 0.000 1.028 87 K CB 0.806 33.320 32.500 0.024 0.000 0.919 87 K HN 0.623 nan 8.250 nan 0.000 0.474 88 G N 3.132 111.955 108.800 0.038 0.000 2.408 88 G HA2 0.000 3.960 3.960 -0.000 0.000 0.215 88 G HA3 0.000 3.960 3.960 -0.000 0.000 0.215 88 G C -0.072 174.817 174.900 -0.019 0.000 1.156 88 G CA 0.612 45.712 45.100 0.001 0.000 0.793 88 G HN 0.516 nan 8.290 nan 0.000 0.535 89 V N -0.471 119.442 119.914 -0.002 0.000 3.242 89 V HA 0.422 4.542 4.120 -0.000 0.000 0.298 89 V C -1.210 174.883 176.094 -0.002 0.000 1.352 89 V CA -1.281 61.013 62.300 -0.009 0.000 1.052 89 V CB 2.267 34.082 31.823 -0.014 0.000 1.101 89 V HN 0.488 nan 8.190 nan 0.000 0.446 90 K N 3.732 124.128 120.400 -0.006 0.000 2.448 90 K HA 0.636 4.956 4.320 -0.000 0.000 0.278 90 K C 0.011 176.607 176.600 -0.006 0.000 1.009 90 K CA 0.387 56.671 56.287 -0.005 0.000 0.995 90 K CB 1.106 33.602 32.500 -0.007 0.000 0.917 90 K HN 1.010 nan 8.250 nan 0.000 0.481 91 A N 2.194 125.013 122.820 -0.002 0.000 2.366 91 A HA 0.470 4.790 4.320 -0.000 0.000 0.249 91 A C 1.167 178.745 177.584 -0.009 0.000 1.084 91 A CA 0.131 52.167 52.037 -0.002 0.000 0.794 91 A CB -0.367 18.635 19.000 0.004 0.000 1.034 91 A HN 1.320 nan 8.150 nan 0.000 0.491 92 G N -0.226 108.566 108.800 -0.014 0.000 2.160 92 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.244 92 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.244 92 G C 0.609 175.490 174.900 -0.032 0.000 1.022 92 G CA 1.154 46.241 45.100 -0.020 0.000 0.741 92 G HN 2.005 nan 8.290 nan 0.000 0.508 93 S N -1.917 113.761 115.700 -0.036 0.000 2.604 93 S HA 0.495 4.965 4.470 -0.000 0.000 0.235 93 S C 1.832 176.394 174.600 -0.063 0.000 1.043 93 S CA 1.096 59.264 58.200 -0.052 0.000 0.997 93 S CB 0.969 64.142 63.200 -0.046 0.000 0.956 93 S HN 2.245 nan 8.310 nan 0.000 0.535 94 G N 1.421 110.191 108.800 -0.050 0.000 2.130 94 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 94 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 94 G C 0.147 175.026 174.900 -0.035 0.000 0.999 94 G CA 0.221 45.291 45.100 -0.050 0.000 0.686 94 G HN 0.513 nan 8.290 nan 0.000 0.515 95 L N 0.303 121.511 121.223 -0.025 0.000 2.965 95 L HA 0.471 4.811 4.340 -0.000 0.000 0.254 95 L C 1.777 178.649 176.870 0.003 0.000 1.220 95 L CA 0.177 55.011 54.840 -0.009 0.000 1.023 95 L CB 0.293 42.346 42.059 -0.010 0.000 1.355 95 L HN 0.819 nan 8.230 nan 0.000 0.545 96 G N 0.412 109.211 108.800 -0.003 0.000 2.323 96 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.292 96 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.292 96 G C 1.000 175.911 174.900 0.019 0.000 1.040 96 G CA 0.751 45.855 45.100 0.008 0.000 0.942 96 G HN 0.399 nan 8.290 nan 0.000 0.506 97 S N -0.518 115.190 115.700 0.013 0.000 2.351 97 S HA -0.165 4.305 4.470 -0.000 0.000 0.220 97 S C 2.711 177.329 174.600 0.029 0.000 1.035 97 S CA 2.269 60.481 58.200 0.020 0.000 1.031 97 S CB -0.277 62.930 63.200 0.011 0.000 0.928 97 S HN 1.282 nan 8.310 nan 0.000 0.433 98 S N 0.877 116.594 115.700 0.028 0.000 2.348 98 S HA -0.058 4.412 4.470 -0.000 0.000 0.221 98 S C 2.129 176.758 174.600 0.048 0.000 1.033 98 S CA 1.622 59.844 58.200 0.038 0.000 1.010 98 S CB -0.918 62.306 63.200 0.040 0.000 0.891 98 S HN 0.672 nan 8.310 nan 0.000 0.442 99 A N 1.599 124.448 122.820 0.048 0.000 1.948 99 A HA 0.025 4.345 4.320 -0.000 0.000 0.220 99 A C 2.490 180.106 177.584 0.053 0.000 1.177 99 A CA 2.179 54.251 52.037 0.058 0.000 0.636 99 A CB -1.504 17.528 19.000 0.053 0.000 0.815 99 A HN 0.889 nan 8.150 nan 0.000 0.449 100 A N -0.764 122.083 122.820 0.046 0.000 1.908 100 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 100 A C 2.477 180.088 177.584 0.045 0.000 1.181 100 A CA 2.205 54.268 52.037 0.044 0.000 0.627 100 A CB -0.883 18.148 19.000 0.051 0.000 0.818 100 A HN 0.475 nan 8.150 nan 0.000 0.445 101 S N 0.048 115.777 115.700 0.047 0.000 2.345 101 S HA -0.117 4.353 4.470 -0.000 0.000 0.220 101 S C 2.344 176.974 174.600 0.051 0.000 1.031 101 S CA 1.390 59.618 58.200 0.046 0.000 0.996 101 S CB -0.403 62.824 63.200 0.043 0.000 0.882 101 S HN 0.677 nan 8.310 nan 0.000 0.445 102 S N 2.234 117.970 115.700 0.061 0.000 2.377 102 S HA -0.217 4.253 4.470 -0.000 0.000 0.224 102 S C 2.276 176.921 174.600 0.074 0.000 1.042 102 S CA 1.371 59.616 58.200 0.075 0.000 1.086 102 S CB -0.882 62.375 63.200 0.094 0.000 0.995 102 S HN 0.634 nan 8.310 nan 0.000 0.428 103 A N 1.458 124.321 122.820 0.072 0.000 1.940 103 A HA 0.049 4.368 4.320 -0.000 0.000 0.219 103 A C 2.328 179.954 177.584 0.069 0.000 1.176 103 A CA 1.862 53.939 52.037 0.067 0.000 0.631 103 A CB -1.466 17.560 19.000 0.044 0.000 0.814 103 A HN 0.550 nan 8.150 nan 0.000 0.446 104 G N -1.139 107.692 108.800 0.053 0.000 2.433 104 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.216 104 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.216 104 G C 1.596 176.540 174.900 0.072 0.000 1.186 104 G CA 1.623 46.757 45.100 0.056 0.000 0.779 104 G HN 0.406 nan 8.290 nan 0.000 0.543 105 T N 1.800 116.384 114.554 0.050 0.000 2.580 105 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 105 T C 2.821 177.529 174.700 0.013 0.000 1.063 105 T CA 2.135 64.253 62.100 0.029 0.000 1.170 105 T CB -0.626 68.257 68.868 0.026 0.000 0.863 105 T HN 0.382 nan 8.240 nan 0.000 0.418 106 A N 0.359 123.195 122.820 0.028 0.000 1.917 106 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 106 A C 2.129 179.704 177.584 -0.014 0.000 1.182 106 A CA 2.041 54.082 52.037 0.006 0.000 0.633 106 A CB -1.162 17.880 19.000 0.070 0.000 0.819 106 A HN 0.652 nan 8.150 nan 0.000 0.448 107 Y N 0.647 120.904 120.300 -0.071 0.000 2.274 107 Y HA -0.058 4.492 4.550 -0.000 0.000 0.290 107 Y C 2.543 178.365 175.900 -0.130 0.000 1.145 107 Y CA 0.879 58.918 58.100 -0.102 0.000 1.203 107 Y CB -0.519 37.881 38.460 -0.100 0.000 0.984 107 Y HN 0.350 nan 8.280 nan 0.000 0.533 108 A N 1.081 123.817 122.820 -0.142 0.000 1.834 108 A HA -0.203 4.116 4.320 -0.000 0.000 0.216 108 A C 2.138 179.501 177.584 -0.369 0.000 1.203 108 A CA 2.196 54.100 52.037 -0.222 0.000 0.621 108 A CB -1.167 17.783 19.000 -0.084 0.000 0.841 108 A HN 0.420 nan 8.150 nan 0.000 0.446 109 I N 0.763 121.197 120.570 -0.227 0.000 2.094 109 I HA -0.361 3.809 4.170 -0.000 0.000 0.236 109 I C 2.269 178.151 176.117 -0.392 0.000 1.016 109 I CA 2.487 63.694 61.300 -0.155 0.000 1.294 109 I CB -2.134 35.836 38.000 -0.050 0.000 1.006 109 I HN 0.610 nan 8.210 nan 0.000 0.397 110 N N 0.556 119.038 118.700 -0.363 0.000 2.091 110 N HA -0.246 4.494 4.740 -0.000 0.000 0.193 110 N C 1.819 177.061 175.510 -0.447 0.000 1.021 110 N CA 1.770 54.596 53.050 -0.374 0.000 0.862 110 N CB -0.046 38.244 38.487 -0.327 0.000 1.018 110 N HN 0.277 nan 8.380 nan 0.000 0.429 111 E N 0.272 120.101 120.200 -0.618 0.000 2.051 111 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 111 E C 2.119 178.417 176.600 -0.504 0.000 0.991 111 E CA 0.623 56.680 56.400 -0.572 0.000 0.799 111 E CB -0.410 28.876 29.700 -0.690 0.000 0.748 111 E HN 0.446 nan 8.360 nan 0.000 0.449 112 L N -0.300 120.491 121.223 -0.720 0.000 1.956 112 L HA -0.192 4.148 4.340 -0.000 0.000 0.216 112 L C 1.357 177.723 176.870 -0.841 0.000 1.073 112 L CA 1.408 55.663 54.840 -0.975 0.000 0.762 112 L CB -0.345 40.621 42.059 -1.821 0.000 0.889 112 L HN 0.091 nan 8.230 nan 0.000 0.433 113 F N -0.272 119.605 119.950 -0.122 0.000 2.987 113 F HA 0.256 4.783 4.527 -0.000 0.000 0.302 113 F C 0.850 176.612 175.800 -0.063 0.000 1.221 113 F CA -0.567 57.383 58.000 -0.083 0.000 1.307 113 F CB -0.246 38.709 39.000 -0.075 0.000 1.108 113 F HN -0.035 nan 8.300 nan 0.000 0.521 114 K N -1.832 118.557 120.400 -0.019 0.000 3.596 114 K HA -0.247 4.073 4.320 -0.000 0.000 0.295 114 K C 0.079 176.687 176.600 0.013 0.000 1.230 114 K CA 0.606 56.893 56.287 -0.000 0.000 1.029 114 K CB -1.902 30.624 32.500 0.043 0.000 1.303 114 K HN 0.386 nan 8.250 nan 0.000 0.442 115 L N 2.158 123.394 121.223 0.021 0.000 2.529 115 L HA 0.003 4.343 4.340 -0.000 0.000 0.287 115 L C 0.976 177.840 176.870 -0.011 0.000 1.241 115 L CA 0.834 55.697 54.840 0.039 0.000 0.857 115 L CB 0.050 42.062 42.059 -0.079 0.000 1.113 115 L HN 0.042 nan 8.230 nan 0.000 0.504 116 N N 2.783 121.509 118.700 0.042 0.000 2.644 116 N HA 0.321 5.061 4.740 -0.000 0.000 0.313 116 N C -0.384 175.145 175.510 0.033 0.000 1.863 116 N CA -0.235 52.822 53.050 0.013 0.000 0.918 116 N CB 0.310 38.809 38.487 0.019 0.000 1.320 116 N HN 0.463 nan 8.380 nan 0.000 0.490 117 L N -0.547 120.693 121.223 0.027 0.000 2.461 117 L HA 0.179 4.519 4.340 -0.000 0.000 0.259 117 L C 0.677 177.553 176.870 0.010 0.000 1.248 117 L CA 0.140 55.011 54.840 0.052 0.000 0.823 117 L CB 0.352 42.438 42.059 0.045 0.000 1.111 117 L HN 0.038 nan 8.230 nan 0.000 0.516 118 D N -0.599 119.806 120.400 0.009 0.000 2.229 118 D HA 0.159 4.799 4.640 -0.000 0.000 0.249 118 D C 0.696 176.953 176.300 -0.070 0.000 1.027 118 D CA -0.461 53.527 54.000 -0.020 0.000 0.923 118 D CB 1.729 42.532 40.800 0.005 0.000 1.174 118 D HN 0.365 nan 8.370 nan 0.000 0.443 119 K N 0.757 121.055 120.400 -0.169 0.000 2.152 119 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 119 K C 1.721 178.159 176.600 -0.269 0.000 1.048 119 K CA 0.702 56.766 56.287 -0.372 0.000 0.933 119 K CB 0.043 32.023 32.500 -0.868 0.000 0.721 119 K HN 0.199 nan 8.250 nan 0.000 0.447 120 L N 1.579 122.764 121.223 -0.063 0.000 2.093 120 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 120 L C 2.110 179.001 176.870 0.034 0.000 1.085 120 L CA 1.795 56.703 54.840 0.112 0.000 0.755 120 L CB -0.319 41.840 42.059 0.167 0.000 0.904 120 L HN -0.103 nan 8.230 nan 0.000 0.435 121 K N -0.325 120.066 120.400 -0.015 0.000 2.057 121 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 121 K C 2.000 178.566 176.600 -0.056 0.000 1.050 121 K CA 1.640 57.880 56.287 -0.077 0.000 0.935 121 K CB -0.494 31.973 32.500 -0.055 0.000 0.715 121 K HN 0.393 nan 8.250 nan 0.000 0.439 122 L N -0.143 121.088 121.223 0.014 0.000 2.042 122 L HA -0.177 4.162 4.340 -0.000 0.000 0.210 122 L C 2.215 179.137 176.870 0.085 0.000 1.076 122 L CA 1.017 55.903 54.840 0.077 0.000 0.749 122 L CB -0.550 41.533 42.059 0.040 0.000 0.893 122 L HN -0.015 nan 8.230 nan 0.000 0.432 123 V N -0.210 119.738 119.914 0.057 0.000 2.407 123 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 123 V C 2.233 178.396 176.094 0.115 0.000 1.055 123 V CA 1.933 64.296 62.300 0.104 0.000 1.049 123 V CB -0.450 31.474 31.823 0.168 0.000 0.662 123 V HN 0.459 nan 8.190 nan 0.000 0.455 124 D N -0.658 119.780 120.400 0.064 0.000 2.078 124 D HA -0.185 4.455 4.640 -0.000 0.000 0.193 124 D C 2.081 178.449 176.300 0.112 0.000 0.990 124 D CA 1.746 55.770 54.000 0.040 0.000 0.827 124 D CB -0.299 40.442 40.800 -0.097 0.000 0.975 124 D HN 0.538 nan 8.370 nan 0.000 0.451 125 Y N 0.729 121.074 120.300 0.076 0.000 2.128 125 Y HA -0.217 4.333 4.550 -0.000 0.000 0.284 125 Y C 2.547 178.515 175.900 0.113 0.000 1.154 125 Y CA 0.939 59.055 58.100 0.026 0.000 1.149 125 Y CB -0.285 38.142 38.460 -0.056 0.000 0.976 125 Y HN 0.011 nan 8.280 nan 0.000 0.505 126 A N -0.066 122.912 122.820 0.263 0.000 1.948 126 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 126 A C 2.295 180.001 177.584 0.204 0.000 1.177 126 A CA 2.260 54.413 52.037 0.194 0.000 0.636 126 A CB -1.010 18.077 19.000 0.145 0.000 0.815 126 A HN 0.483 nan 8.150 nan 0.000 0.449 127 S N -1.636 114.194 115.700 0.217 0.000 2.399 127 S HA -0.184 4.286 4.470 -0.000 0.000 0.231 127 S C 1.751 176.476 174.600 0.208 0.000 1.022 127 S CA 1.288 59.606 58.200 0.197 0.000 0.983 127 S CB -0.656 62.662 63.200 0.197 0.000 0.803 127 S HN 0.615 nan 8.310 nan 0.000 0.480 128 Y N 2.551 122.919 120.300 0.113 0.000 2.193 128 Y HA -0.172 4.378 4.550 -0.000 0.000 0.285 128 Y C 2.553 178.498 175.900 0.074 0.000 1.166 128 Y CA 1.192 59.353 58.100 0.102 0.000 1.181 128 Y CB -0.863 37.695 38.460 0.164 0.000 0.976 128 Y HN 0.328 nan 8.280 nan 0.000 0.520 129 G N -1.015 107.937 108.800 0.253 0.000 2.403 129 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 129 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 129 G C 1.480 176.442 174.900 0.103 0.000 1.154 129 G CA 0.760 45.953 45.100 0.157 0.000 0.784 129 G HN 0.306 nan 8.290 nan 0.000 0.538 130 E N 0.092 120.357 120.200 0.108 0.000 2.299 130 E HA 0.056 4.406 4.350 -0.000 0.000 0.193 130 E C 2.283 178.913 176.600 0.050 0.000 0.998 130 E CA -0.038 56.423 56.400 0.103 0.000 0.851 130 E CB -0.059 29.735 29.700 0.156 0.000 0.795 130 E HN 0.343 nan 8.360 nan 0.000 0.492 131 L N 0.737 121.960 121.223 -0.000 0.000 2.102 131 L HA 0.162 4.502 4.340 -0.000 0.000 0.202 131 L C 1.872 178.686 176.870 -0.094 0.000 1.076 131 L CA 1.618 56.402 54.840 -0.094 0.000 0.761 131 L CB -1.077 40.903 42.059 -0.133 0.000 0.921 131 L HN -0.040 nan 8.230 nan 0.000 0.444 132 A N -1.533 121.240 122.820 -0.078 0.000 2.235 132 A HA 0.004 4.324 4.320 -0.000 0.000 0.208 132 A C 2.171 179.745 177.584 -0.017 0.000 1.172 132 A CA 1.104 53.099 52.037 -0.071 0.000 0.786 132 A CB -0.385 18.584 19.000 -0.051 0.000 0.804 132 A HN 0.512 nan 8.150 nan 0.000 0.479 133 S N -1.363 114.338 115.700 0.001 0.000 2.687 133 S HA 0.109 4.579 4.470 -0.000 0.000 0.247 133 S C 1.152 175.763 174.600 0.019 0.000 1.050 133 S CA 0.935 59.145 58.200 0.018 0.000 1.063 133 S CB 0.036 63.258 63.200 0.038 0.000 1.039 133 S HN 0.884 nan 8.310 nan 0.000 0.580 134 S N -1.192 114.514 115.700 0.010 0.000 2.800 134 S HA 0.433 4.903 4.470 -0.000 0.000 0.266 134 S C 1.334 175.922 174.600 -0.019 0.000 1.029 134 S CA 0.756 58.969 58.200 0.022 0.000 1.302 134 S CB 0.120 63.372 63.200 0.086 0.000 1.212 134 S HN 1.300 nan 8.310 nan 0.000 0.683 135 G N 1.034 109.797 108.800 -0.062 0.000 2.179 135 G HA2 0.034 3.994 3.960 -0.000 0.000 0.260 135 G HA3 0.034 3.994 3.960 -0.000 0.000 0.260 135 G C 0.220 175.013 174.900 -0.178 0.000 0.977 135 G CA 0.001 45.040 45.100 -0.101 0.000 0.641 135 G HN 1.663 nan 8.290 nan 0.000 0.533 136 A N -0.659 122.004 122.820 -0.262 0.000 2.386 136 A HA 0.811 5.131 4.320 -0.000 0.000 0.311 136 A C 1.065 178.323 177.584 -0.544 0.000 1.068 136 A CA 0.221 51.937 52.037 -0.535 0.000 0.743 136 A CB 1.135 19.569 19.000 -0.943 0.000 1.258 136 A HN -0.019 nan 8.150 nan 0.000 0.429 137 K N 0.575 120.683 120.400 -0.488 0.000 1.991 137 K HA -0.094 4.226 4.320 -0.000 0.000 0.212 137 K C -0.228 176.341 176.600 -0.051 0.000 1.049 137 K CA 1.456 57.612 56.287 -0.219 0.000 0.932 137 K CB -0.388 32.007 32.500 -0.175 0.000 0.717 137 K HN 0.847 nan 8.250 nan 0.000 0.441 138 H N -0.971 118.099 119.070 -0.001 0.000 2.702 138 H HA -0.139 4.417 4.556 -0.000 0.000 0.328 138 H C 0.684 176.110 175.328 0.163 0.000 1.111 138 H CA 0.644 56.744 56.048 0.087 0.000 1.109 138 H CB -1.728 28.047 29.762 0.021 0.000 1.606 138 H HN 0.374 nan 8.280 nan 0.000 0.399 139 A N 1.182 124.240 122.820 0.396 0.000 2.208 139 A HA -0.066 4.254 4.320 -0.000 0.000 0.209 139 A C 2.029 179.695 177.584 0.136 0.000 1.161 139 A CA 0.684 52.860 52.037 0.231 0.000 0.782 139 A CB 0.135 19.233 19.000 0.163 0.000 0.816 139 A HN 0.585 nan 8.150 nan 0.000 0.477 140 D N -0.133 120.356 120.400 0.148 0.000 2.310 140 D HA -0.135 4.504 4.640 -0.000 0.000 0.212 140 D C 1.085 177.403 176.300 0.031 0.000 0.965 140 D CA 0.865 54.898 54.000 0.054 0.000 0.879 140 D CB -0.306 40.514 40.800 0.034 0.000 0.921 140 D HN 0.391 nan 8.370 nan 0.000 0.510 141 N N -0.066 118.665 118.700 0.050 0.000 2.482 141 N HA 0.014 4.754 4.740 -0.000 0.000 0.179 141 N C 1.975 177.520 175.510 0.058 0.000 1.039 141 N CA 0.236 53.309 53.050 0.038 0.000 0.884 141 N CB 0.849 39.349 38.487 0.022 0.000 1.113 141 N HN 0.046 nan 8.380 nan 0.000 0.440 142 V N 1.963 121.928 119.914 0.085 0.000 2.379 142 V HA -0.096 4.024 4.120 -0.000 0.000 0.245 142 V C 2.519 178.674 176.094 0.102 0.000 1.044 142 V CA 1.711 64.067 62.300 0.094 0.000 1.036 142 V CB -0.788 31.109 31.823 0.122 0.000 0.664 142 V HN 0.204 nan 8.190 nan 0.000 0.453 143 A N 1.284 124.173 122.820 0.115 0.000 1.883 143 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 143 A C 0.794 178.494 177.584 0.193 0.000 1.186 143 A CA 2.230 54.372 52.037 0.176 0.000 0.624 143 A CB -1.876 17.160 19.000 0.061 0.000 0.822 143 A HN 0.583 nan 8.150 nan 0.000 0.444 144 P HA -0.046 nan 4.420 nan 0.000 0.220 144 P C 1.593 178.925 177.300 0.053 0.000 1.152 144 P CA 1.694 64.831 63.100 0.062 0.000 0.812 144 P CB -0.150 31.562 31.700 0.021 0.000 0.792 145 A N 0.552 123.397 122.820 0.041 0.000 1.917 145 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 145 A C 2.276 179.833 177.584 -0.044 0.000 1.182 145 A CA 1.703 53.744 52.037 0.006 0.000 0.633 145 A CB -1.331 17.680 19.000 0.018 0.000 0.819 145 A HN 0.058 nan 8.150 nan 0.000 0.448 146 I N -2.097 118.454 120.570 -0.031 0.000 2.235 146 I HA -0.075 4.095 4.170 -0.000 0.000 0.241 146 I C 2.228 178.204 176.117 -0.236 0.000 1.085 146 I CA 1.202 62.413 61.300 -0.148 0.000 1.378 146 I CB -1.499 36.408 38.000 -0.155 0.000 1.076 146 I HN 0.309 nan 8.210 nan 0.000 0.415 147 F N 1.168 120.991 119.950 -0.212 0.000 2.456 147 F HA 0.237 4.764 4.527 -0.000 0.000 0.298 147 F C 1.696 177.272 175.800 -0.374 0.000 1.104 147 F CA 0.818 58.582 58.000 -0.392 0.000 1.435 147 F CB -0.678 37.974 39.000 -0.580 0.000 1.078 147 F HN 0.248 nan 8.300 nan 0.000 0.546 148 G N -0.295 108.499 108.800 -0.009 0.000 2.860 148 G HA2 0.245 4.205 3.960 -0.000 0.000 0.553 148 G HA3 0.245 4.205 3.960 -0.000 0.000 0.553 148 G C 0.518 175.506 174.900 0.147 0.000 1.439 148 G CA -0.515 44.601 45.100 0.027 0.000 0.879 148 G HN 1.145 nan 8.290 nan 0.000 0.545 149 G N -0.595 108.282 108.800 0.128 0.000 2.574 149 G HA2 0.191 4.151 3.960 -0.000 0.000 0.286 149 G HA3 0.191 4.151 3.960 -0.000 0.000 0.286 149 G C 0.235 175.230 174.900 0.158 0.000 1.212 149 G CA 0.945 46.122 45.100 0.129 0.000 0.979 149 G HN 2.246 nan 8.290 nan 0.000 0.557 150 F N 2.563 122.492 119.950 -0.036 0.000 2.469 150 F HA 0.690 5.217 4.527 -0.000 0.000 0.332 150 F C 0.658 176.439 175.800 -0.033 0.000 1.103 150 F CA 0.441 58.392 58.000 -0.082 0.000 0.979 150 F CB 2.186 41.048 39.000 -0.229 0.000 1.137 150 F HN 1.012 nan 8.300 nan 0.000 0.463 151 T N 3.518 117.721 114.554 -0.586 0.000 2.896 151 T HA 0.693 5.043 4.350 -0.000 0.000 0.297 151 T C -0.855 173.469 174.700 -0.626 0.000 1.108 151 T CA -1.028 60.795 62.100 -0.461 0.000 1.004 151 T CB 1.847 70.542 68.868 -0.288 0.000 1.159 151 T HN 0.630 nan 8.240 nan 0.000 0.499 152 M N 2.180 121.571 119.600 -0.349 0.000 2.165 152 M HA 0.385 4.865 4.480 -0.000 0.000 0.283 152 M C -1.171 175.052 176.300 -0.127 0.000 0.978 152 M CA -0.938 54.264 55.300 -0.162 0.000 0.948 152 M CB 2.575 35.166 32.600 -0.016 0.000 1.599 152 M HN 0.429 nan 8.290 nan 0.000 0.450 153 V N 2.837 122.681 119.914 -0.116 0.000 2.372 153 V HA 0.136 4.256 4.120 -0.000 0.000 0.261 153 V C 1.162 177.150 176.094 -0.176 0.000 1.055 153 V CA 0.129 62.301 62.300 -0.213 0.000 0.930 153 V CB 0.444 32.087 31.823 -0.300 0.000 1.031 153 V HN 1.001 nan 8.190 nan 0.000 0.479 154 T N 0.491 114.957 114.554 -0.148 0.000 3.086 154 T HA 0.244 4.594 4.350 -0.000 0.000 0.250 154 T C 0.438 175.085 174.700 -0.088 0.000 1.074 154 T CA -0.144 61.912 62.100 -0.073 0.000 0.988 154 T CB -0.192 68.662 68.868 -0.022 0.000 0.988 154 T HN 0.531 nan 8.240 nan 0.000 0.530 155 N N -0.420 118.165 118.700 -0.192 0.000 2.846 155 N HA 0.393 5.133 4.740 -0.000 0.000 0.248 155 N C -2.237 173.137 175.510 -0.226 0.000 1.097 155 N CA -0.600 52.374 53.050 -0.125 0.000 1.013 155 N CB 1.099 39.558 38.487 -0.045 0.000 1.686 155 N HN 0.198 nan 8.380 nan 0.000 0.520 156 Y N 0.989 121.293 120.300 0.008 0.000 2.633 156 Y HA 0.335 4.884 4.550 -0.000 0.000 0.339 156 Y C 0.141 176.044 175.900 0.004 0.000 1.045 156 Y CA -0.513 57.590 58.100 0.004 0.000 1.098 156 Y CB 1.702 40.158 38.460 -0.006 0.000 1.296 156 Y HN 0.644 nan 8.280 nan 0.000 0.494 157 E N -1.468 118.845 120.200 0.189 0.000 2.320 157 E HA -0.187 4.163 4.350 -0.000 0.000 0.234 157 E C -2.700 173.942 176.600 0.069 0.000 1.183 157 E CA -0.150 56.310 56.400 0.101 0.000 0.713 157 E CB -2.014 27.735 29.700 0.081 0.000 1.226 157 E HN 0.245 nan 8.360 nan 0.000 0.382 158 P HA 0.267 nan 4.420 nan 0.000 0.276 158 P C -0.554 176.775 177.300 0.048 0.000 1.261 158 P CA -0.893 62.239 63.100 0.054 0.000 0.800 158 P CB 0.566 32.285 31.700 0.031 0.000 1.066 159 L N 0.640 121.884 121.223 0.035 0.000 2.292 159 L HA 0.347 4.686 4.340 -0.000 0.000 0.284 159 L C -0.298 176.543 176.870 -0.048 0.000 1.065 159 L CA 0.360 55.187 54.840 -0.022 0.000 0.806 159 L CB 0.272 42.346 42.059 0.026 0.000 1.175 159 L HN 0.285 nan 8.230 nan 0.000 0.431 160 E N 3.759 123.891 120.200 -0.112 0.000 2.272 160 E HA 0.612 4.961 4.350 -0.000 0.000 0.269 160 E C -1.607 174.915 176.600 -0.131 0.000 0.877 160 E CA -0.789 55.560 56.400 -0.085 0.000 0.755 160 E CB 2.604 32.264 29.700 -0.065 0.000 1.192 160 E HN 0.410 nan 8.360 nan 0.000 0.422 161 V N 4.065 123.908 119.914 -0.119 0.000 2.638 161 V HA 0.395 4.515 4.120 -0.000 0.000 0.306 161 V C -0.703 175.240 176.094 -0.253 0.000 1.052 161 V CA -0.712 61.459 62.300 -0.216 0.000 0.885 161 V CB 1.606 33.261 31.823 -0.279 0.000 0.999 161 V HN 0.527 nan 8.190 nan 0.000 0.424 162 L N 4.622 125.712 121.223 -0.221 0.000 2.322 162 L HA 0.595 4.935 4.340 -0.000 0.000 0.281 162 L C -0.268 176.492 176.870 -0.183 0.000 1.014 162 L CA -0.494 54.259 54.840 -0.144 0.000 0.815 162 L CB 1.443 43.481 42.059 -0.034 0.000 1.247 162 L HN 0.694 nan 8.230 nan 0.000 0.421 163 H N 4.743 123.643 119.070 -0.284 0.000 2.466 163 H HA 0.562 5.117 4.556 -0.000 0.000 0.338 163 H C -1.287 174.003 175.328 -0.065 0.000 1.091 163 H CA -0.751 55.145 56.048 -0.252 0.000 1.207 163 H CB 1.912 31.481 29.762 -0.321 0.000 1.466 163 H HN 0.518 nan 8.280 nan 0.000 0.493 164 I N 7.371 127.705 120.570 -0.392 0.000 2.448 164 I HA 0.217 4.387 4.170 -0.000 0.000 0.281 164 I C -2.493 173.275 176.117 -0.581 0.000 1.027 164 I CA -2.115 58.920 61.300 -0.442 0.000 1.111 164 I CB 1.892 39.723 38.000 -0.283 0.000 1.236 164 I HN 0.418 nan 8.210 nan 0.000 0.452 165 P HA 0.096 nan 4.420 nan 0.000 0.268 165 P C -0.618 176.465 177.300 -0.361 0.000 1.204 165 P CA -0.052 62.810 63.100 -0.397 0.000 0.768 165 P CB 0.469 32.017 31.700 -0.253 0.000 0.842 166 I N 4.525 124.875 120.570 -0.366 0.000 2.287 166 I HA 0.058 4.228 4.170 -0.000 0.000 0.290 166 I C 1.343 177.129 176.117 -0.551 0.000 1.069 166 I CA 0.020 60.927 61.300 -0.655 0.000 1.237 166 I CB 0.509 38.074 38.000 -0.725 0.000 1.418 166 I HN 0.495 nan 8.210 nan 0.000 0.481 167 D N 5.274 125.399 120.400 -0.458 0.000 2.349 167 D HA -0.058 4.582 4.640 -0.000 0.000 0.215 167 D C 0.432 176.644 176.300 -0.147 0.000 1.016 167 D CA 0.202 54.070 54.000 -0.220 0.000 0.870 167 D CB 0.176 40.922 40.800 -0.089 0.000 0.917 167 D HN 0.340 nan 8.370 nan 0.000 0.524 168 F N 0.555 120.420 119.950 -0.141 0.000 2.509 168 F HA 0.621 5.148 4.527 -0.000 0.000 0.334 168 F C 0.225 175.958 175.800 -0.113 0.000 1.060 168 F CA -2.083 55.841 58.000 -0.127 0.000 0.997 168 F CB 0.714 39.616 39.000 -0.163 0.000 1.271 168 F HN -0.438 nan 8.300 nan 0.000 0.488 169 K N 1.428 121.922 120.400 0.156 0.000 2.379 169 K HA 0.453 4.773 4.320 -0.000 0.000 0.284 169 K C -1.481 175.206 176.600 0.144 0.000 1.044 169 K CA -0.201 56.134 56.287 0.081 0.000 0.974 169 K CB 0.545 33.094 32.500 0.082 0.000 0.962 169 K HN 0.730 nan 8.250 nan 0.000 0.474 170 L N 5.347 126.597 121.223 0.046 0.000 2.442 170 L HA 0.358 4.698 4.340 -0.000 0.000 0.261 170 L C -1.384 175.580 176.870 0.156 0.000 1.000 170 L CA -0.290 54.599 54.840 0.083 0.000 0.882 170 L CB 1.156 43.164 42.059 -0.085 0.000 1.207 170 L HN 0.697 nan 8.230 nan 0.000 0.443 171 D N 5.334 125.865 120.400 0.219 0.000 2.382 171 D HA 0.357 4.997 4.640 -0.000 0.000 0.245 171 D C -0.229 176.257 176.300 0.311 0.000 1.120 171 D CA 0.650 54.783 54.000 0.222 0.000 0.890 171 D CB 1.630 42.554 40.800 0.206 0.000 1.201 171 D HN 0.413 nan 8.370 nan 0.000 0.433 172 I N 2.197 122.899 120.570 0.220 0.000 2.533 172 I HA 0.196 4.366 4.170 -0.000 0.000 0.290 172 I C -0.986 175.178 176.117 0.078 0.000 1.056 172 I CA -0.855 60.549 61.300 0.172 0.000 1.057 172 I CB 1.977 40.085 38.000 0.179 0.000 1.240 172 I HN -0.028 nan 8.210 nan 0.000 0.423 173 L N 6.937 128.171 121.223 0.019 0.000 2.341 173 L HA 0.589 4.929 4.340 -0.000 0.000 0.278 173 L C -0.695 176.161 176.870 -0.022 0.000 1.005 173 L CA -0.590 54.260 54.840 0.016 0.000 0.818 173 L CB 1.761 43.840 42.059 0.033 0.000 1.259 173 L HN 0.310 nan 8.230 nan 0.000 0.418 174 I N 2.891 123.458 120.570 -0.006 0.000 2.509 174 I HA 0.688 4.858 4.170 -0.000 0.000 0.293 174 I C -0.049 176.065 176.117 -0.005 0.000 1.020 174 I CA -0.710 60.577 61.300 -0.022 0.000 1.088 174 I CB 1.702 39.690 38.000 -0.021 0.000 1.267 174 I HN 0.647 nan 8.210 nan 0.000 0.430 175 A N 7.403 130.207 122.820 -0.027 0.000 2.355 175 A HA 0.877 5.197 4.320 -0.000 0.000 0.317 175 A C -0.684 176.833 177.584 -0.113 0.000 1.094 175 A CA -0.490 51.541 52.037 -0.009 0.000 0.764 175 A CB 1.145 20.189 19.000 0.074 0.000 1.230 175 A HN 0.601 nan 8.150 nan 0.000 0.448 176 I N 3.211 123.739 120.570 -0.071 0.000 2.464 176 I HA 0.273 4.443 4.170 -0.000 0.000 0.277 176 I C -2.554 173.517 176.117 -0.076 0.000 1.040 176 I CA -1.963 59.280 61.300 -0.094 0.000 1.153 176 I CB 1.845 39.819 38.000 -0.044 0.000 1.274 176 I HN 0.357 nan 8.210 nan 0.000 0.469 177 P HA 0.042 nan 4.420 nan 0.000 0.268 177 P C -0.296 177.003 177.300 -0.002 0.000 1.205 177 P CA -0.197 62.867 63.100 -0.061 0.000 0.771 177 P CB 0.470 32.070 31.700 -0.166 0.000 0.858 178 N N 3.024 121.754 118.700 0.049 0.000 3.243 178 N HA 0.147 4.887 4.740 -0.000 0.000 0.310 178 N C -0.249 175.275 175.510 0.023 0.000 1.313 178 N CA 0.483 53.552 53.050 0.031 0.000 1.204 178 N CB -0.422 38.089 38.487 0.041 0.000 1.483 178 N HN 0.334 nan 8.380 nan 0.000 0.553 179 I N -0.757 119.816 120.570 0.005 0.000 3.074 179 I HA 0.283 4.453 4.170 -0.000 0.000 0.310 179 I C -0.363 175.744 176.117 -0.017 0.000 1.153 179 I CA -0.574 60.727 61.300 0.000 0.000 0.993 179 I CB 2.419 40.422 38.000 0.004 0.000 1.237 179 I HN -0.078 nan 8.210 nan 0.000 0.443 180 S N 4.418 120.110 115.700 -0.014 0.000 2.526 180 S HA 0.762 5.232 4.470 -0.000 0.000 0.293 180 S C -1.133 173.454 174.600 -0.022 0.000 1.092 180 S CA -0.521 57.668 58.200 -0.019 0.000 0.980 180 S CB 1.286 64.480 63.200 -0.010 0.000 1.048 180 S HN 0.383 nan 8.310 nan 0.000 0.483 181 I N 4.033 124.586 120.570 -0.028 0.000 2.466 181 I HA 0.306 4.476 4.170 -0.000 0.000 0.289 181 I C -0.389 175.717 176.117 -0.019 0.000 1.026 181 I CA -0.878 60.406 61.300 -0.028 0.000 1.078 181 I CB 1.900 39.874 38.000 -0.044 0.000 1.249 181 I HN 0.611 nan 8.210 nan 0.000 0.429 182 N N 4.486 123.179 118.700 -0.011 0.000 2.416 182 N HA 0.017 4.757 4.740 -0.000 0.000 0.271 182 N C 0.944 176.452 175.510 -0.003 0.000 1.245 182 N CA 0.507 53.554 53.050 -0.005 0.000 0.940 182 N CB 0.902 39.389 38.487 0.000 0.000 1.175 182 N HN 0.580 nan 8.380 nan 0.000 0.483 183 T N 3.886 118.438 114.554 -0.003 0.000 2.685 183 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 183 T C 1.499 176.208 174.700 0.015 0.000 1.034 183 T CA 1.452 63.552 62.100 -0.000 0.000 1.149 183 T CB 0.120 68.986 68.868 -0.004 0.000 0.860 183 T HN 0.564 nan 8.240 nan 0.000 0.449 184 K N 0.936 121.346 120.400 0.017 0.000 2.007 184 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 184 K C 2.442 179.054 176.600 0.019 0.000 1.047 184 K CA 1.196 57.497 56.287 0.023 0.000 0.937 184 K CB -0.220 32.293 32.500 0.020 0.000 0.718 184 K HN 0.431 nan 8.250 nan 0.000 0.438 185 E N 0.829 121.036 120.200 0.012 0.000 2.169 185 E HA -0.197 4.153 4.350 -0.000 0.000 0.202 185 E C 1.006 177.611 176.600 0.009 0.000 1.016 185 E CA 1.190 57.595 56.400 0.009 0.000 0.817 185 E CB -0.158 29.545 29.700 0.005 0.000 0.736 185 E HN 0.285 nan 8.360 nan 0.000 0.462 186 A N 0.792 123.617 122.820 0.008 0.000 3.019 186 A HA 0.136 4.456 4.320 -0.000 0.000 0.262 186 A C 1.045 178.641 177.584 0.020 0.000 1.509 186 A CA -0.044 51.997 52.037 0.006 0.000 1.159 186 A CB -0.198 18.801 19.000 -0.002 0.000 1.042 186 A HN 0.100 nan 8.150 nan 0.000 0.641 187 R N -0.998 119.516 120.500 0.024 0.000 2.428 187 R HA 0.076 4.416 4.340 -0.000 0.000 0.193 187 R C 1.238 177.551 176.300 0.022 0.000 0.852 187 R CA 0.411 56.535 56.100 0.040 0.000 1.055 187 R CB 0.087 30.417 30.300 0.050 0.000 1.343 187 R HN 0.568 nan 8.270 nan 0.000 0.655 188 E N 1.334 121.542 120.200 0.014 0.000 2.150 188 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 188 E C 1.810 178.409 176.600 -0.001 0.000 0.985 188 E CA 1.041 57.445 56.400 0.008 0.000 0.814 188 E CB 0.073 29.777 29.700 0.007 0.000 0.752 188 E HN 0.353 nan 8.360 nan 0.000 0.466 189 I N 0.880 121.448 120.570 -0.005 0.000 2.439 189 I HA -0.124 4.046 4.170 -0.000 0.000 0.251 189 I C 0.936 177.037 176.117 -0.027 0.000 1.139 189 I CA -0.020 61.273 61.300 -0.012 0.000 1.438 189 I CB -0.136 37.858 38.000 -0.009 0.000 1.085 189 I HN 0.039 nan 8.210 nan 0.000 0.427 190 L N 3.736 124.939 121.223 -0.034 0.000 2.654 190 L HA 0.089 4.429 4.340 -0.000 0.000 0.271 190 L C -1.931 174.909 176.870 -0.050 0.000 1.169 190 L CA -1.112 53.687 54.840 -0.070 0.000 0.947 190 L CB -0.753 41.270 42.059 -0.059 0.000 1.232 190 L HN -0.129 nan 8.230 nan 0.000 0.486 191 P HA -0.068 nan 4.420 nan 0.000 0.268 191 P C 0.088 177.372 177.300 -0.025 0.000 1.189 191 P CA 0.327 63.403 63.100 -0.041 0.000 0.771 191 P CB 0.482 32.151 31.700 -0.052 0.000 0.822 192 K N 0.523 120.915 120.400 -0.012 0.000 2.352 192 K HA 0.315 4.635 4.320 -0.000 0.000 0.194 192 K C 0.427 177.027 176.600 -0.000 0.000 1.038 192 K CA 0.233 56.520 56.287 0.000 0.000 1.023 192 K CB 0.506 33.008 32.500 0.003 0.000 0.840 192 K HN 0.516 nan 8.250 nan 0.000 0.519 193 A N 0.630 123.445 122.820 -0.009 0.000 2.515 193 A HA 0.670 4.990 4.320 -0.000 0.000 0.296 193 A C -1.141 176.433 177.584 -0.017 0.000 1.094 193 A CA -0.593 51.440 52.037 -0.008 0.000 0.718 193 A CB 1.854 20.851 19.000 -0.006 0.000 1.307 193 A HN -0.094 nan 8.150 nan 0.000 0.408 194 V N -0.063 119.842 119.914 -0.015 0.000 3.078 194 V HA 0.746 4.866 4.120 -0.000 0.000 0.311 194 V C 0.808 176.892 176.094 -0.017 0.000 1.138 194 V CA -0.160 62.127 62.300 -0.022 0.000 1.007 194 V CB 2.296 34.104 31.823 -0.025 0.000 1.045 194 V HN 1.392 nan 8.190 nan 0.000 0.432 195 G N 0.516 109.304 108.800 -0.020 0.000 2.507 195 G HA2 0.464 4.424 3.960 -0.000 0.000 0.271 195 G HA3 0.464 4.424 3.960 -0.000 0.000 0.271 195 G C 0.779 175.669 174.900 -0.017 0.000 1.189 195 G CA -0.486 44.603 45.100 -0.017 0.000 0.859 195 G HN 0.745 nan 8.290 nan 0.000 0.542 196 L N 0.171 121.386 121.223 -0.014 0.000 2.081 196 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 196 L C 3.016 179.875 176.870 -0.018 0.000 1.080 196 L CA 1.493 56.325 54.840 -0.013 0.000 0.754 196 L CB -0.161 41.892 42.059 -0.011 0.000 0.893 196 L HN 0.635 nan 8.230 nan 0.000 0.433 197 K N -0.368 120.020 120.400 -0.020 0.000 2.113 197 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 197 K C 1.600 178.181 176.600 -0.031 0.000 1.047 197 K CA 1.687 57.959 56.287 -0.026 0.000 0.928 197 K CB -0.166 32.319 32.500 -0.026 0.000 0.716 197 K HN 0.418 nan 8.250 nan 0.000 0.446 198 D N 0.623 121.005 120.400 -0.030 0.000 2.194 198 D HA -0.105 4.535 4.640 -0.000 0.000 0.204 198 D C 1.899 178.180 176.300 -0.032 0.000 0.964 198 D CA 0.571 54.550 54.000 -0.035 0.000 0.846 198 D CB -0.052 40.725 40.800 -0.037 0.000 0.962 198 D HN 0.044 nan 8.370 nan 0.000 0.490 199 L N 1.178 122.388 121.223 -0.023 0.000 1.994 199 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 199 L C 2.253 179.111 176.870 -0.020 0.000 1.071 199 L CA 1.478 56.309 54.840 -0.016 0.000 0.745 199 L CB -0.629 41.425 42.059 -0.008 0.000 0.892 199 L HN -0.168 nan 8.230 nan 0.000 0.431 200 V N 0.325 120.225 119.914 -0.024 0.000 2.295 200 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 200 V C 2.450 178.517 176.094 -0.045 0.000 1.049 200 V CA 2.055 64.338 62.300 -0.029 0.000 1.024 200 V CB -1.100 30.706 31.823 -0.028 0.000 0.648 200 V HN 0.646 nan 8.190 nan 0.000 0.447 201 N N 0.773 119.442 118.700 -0.052 0.000 2.058 201 N HA -0.173 4.567 4.740 -0.000 0.000 0.191 201 N C 1.584 177.044 175.510 -0.082 0.000 1.037 201 N CA 2.022 55.027 53.050 -0.075 0.000 0.848 201 N CB -0.274 38.171 38.487 -0.069 0.000 1.021 201 N HN 0.455 nan 8.380 nan 0.000 0.422 202 N N -0.478 118.186 118.700 -0.060 0.000 2.188 202 N HA -0.071 4.669 4.740 -0.000 0.000 0.184 202 N C 1.640 177.123 175.510 -0.045 0.000 1.018 202 N CA 0.775 53.792 53.050 -0.057 0.000 0.858 202 N CB -0.405 38.055 38.487 -0.045 0.000 0.989 202 N HN 0.068 nan 8.380 nan 0.000 0.426 203 V N 0.329 120.226 119.914 -0.028 0.000 2.295 203 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 203 V C 2.299 178.394 176.094 0.003 0.000 1.049 203 V CA 2.097 64.396 62.300 -0.002 0.000 1.024 203 V CB -1.204 30.622 31.823 0.005 0.000 0.648 203 V HN 0.393 nan 8.190 nan 0.000 0.447 204 G N -0.233 108.546 108.800 -0.035 0.000 2.421 204 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 204 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 204 G C 1.648 176.495 174.900 -0.089 0.000 1.171 204 G CA 0.587 45.653 45.100 -0.057 0.000 0.775 204 G HN 0.366 nan 8.290 nan 0.000 0.543 205 K N 0.970 121.266 120.400 -0.174 0.000 2.057 205 K HA 0.065 4.385 4.320 -0.000 0.000 0.206 205 K C 2.881 179.536 176.600 0.091 0.000 1.050 205 K CA 1.147 57.290 56.287 -0.239 0.000 0.935 205 K CB -0.736 31.612 32.500 -0.252 0.000 0.715 205 K HN 0.269 nan 8.250 nan 0.000 0.439 206 A N 1.106 123.980 122.820 0.091 0.000 1.877 206 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 206 A C 2.667 180.496 177.584 0.408 0.000 1.186 206 A CA 1.661 53.841 52.037 0.238 0.000 0.620 206 A CB -1.051 17.949 19.000 0.001 0.000 0.822 206 A HN 0.365 nan 8.150 nan 0.000 0.443 207 C N -0.941 118.521 119.300 0.270 0.000 2.413 207 C HA -0.021 4.439 4.460 -0.000 0.000 0.277 207 C C 2.968 178.147 174.990 0.314 0.000 1.265 207 C CA 0.674 59.856 59.018 0.273 0.000 1.752 207 C CB -1.628 26.214 27.740 0.170 0.000 1.998 207 C HN 0.718 nan 8.230 nan 0.000 0.489 208 G N -0.186 108.814 108.800 0.333 0.000 2.432 208 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 208 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 208 G C 1.591 176.757 174.900 0.442 0.000 1.135 208 G CA 0.659 46.038 45.100 0.464 0.000 0.767 208 G HN 0.516 nan 8.290 nan 0.000 0.550 209 M N -0.034 119.822 119.600 0.428 0.000 2.175 209 M HA -0.015 4.465 4.480 -0.000 0.000 0.264 209 M C 2.628 179.091 176.300 0.271 0.000 1.063 209 M CA 0.725 56.222 55.300 0.328 0.000 1.119 209 M CB -0.093 32.662 32.600 0.258 0.000 1.377 209 M HN 0.108 nan 8.290 nan 0.000 0.415 210 V N -0.673 119.399 119.914 0.263 0.000 2.358 210 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 210 V C 2.101 178.348 176.094 0.254 0.000 1.047 210 V CA 1.909 64.314 62.300 0.174 0.000 1.035 210 V CB -0.948 31.055 31.823 0.300 0.000 0.658 210 V HN 0.455 nan 8.190 nan 0.000 0.452 211 Y N 1.560 121.973 120.300 0.188 0.000 2.165 211 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 211 Y C 2.392 178.341 175.900 0.082 0.000 1.155 211 Y CA 1.814 60.011 58.100 0.161 0.000 1.164 211 Y CB -0.453 38.081 38.460 0.124 0.000 0.978 211 Y HN 0.148 nan 8.280 nan 0.000 0.513 212 A N 0.538 123.497 122.820 0.231 0.000 1.902 212 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 212 A C 2.294 179.779 177.584 -0.166 0.000 1.181 212 A CA 1.789 53.851 52.037 0.041 0.000 0.623 212 A CB -1.106 17.968 19.000 0.124 0.000 0.818 212 A HN 0.584 nan 8.150 nan 0.000 0.443 213 L N -2.231 118.863 121.223 -0.215 0.000 2.017 213 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 213 L C 2.542 179.185 176.870 -0.378 0.000 1.073 213 L CA 1.598 56.191 54.840 -0.412 0.000 0.745 213 L CB -0.705 40.945 42.059 -0.682 0.000 0.894 213 L HN 0.488 nan 8.230 nan 0.000 0.432 214 Y N -0.344 119.827 120.300 -0.216 0.000 2.421 214 Y HA -0.142 4.408 4.550 -0.000 0.000 0.292 214 Y C 2.125 177.857 175.900 -0.279 0.000 1.136 214 Y CA 0.940 58.911 58.100 -0.215 0.000 1.255 214 Y CB -0.103 38.234 38.460 -0.204 0.000 0.991 214 Y HN 0.272 nan 8.280 nan 0.000 0.552 215 N N 0.175 118.716 118.700 -0.265 0.000 2.235 215 N HA 0.020 4.760 4.740 -0.000 0.000 0.209 215 N C -0.300 175.014 175.510 -0.327 0.000 1.122 215 N CA 0.172 53.033 53.050 -0.316 0.000 0.845 215 N CB 0.268 38.478 38.487 -0.463 0.000 1.004 215 N HN 0.205 nan 8.380 nan 0.000 0.499 216 K N 1.273 121.431 120.400 -0.405 0.000 3.071 216 K HA -0.176 4.144 4.320 -0.000 0.000 0.262 216 K C -0.705 175.472 176.600 -0.705 0.000 0.977 216 K CA 0.492 56.318 56.287 -0.768 0.000 0.721 216 K CB -0.974 31.086 32.500 -0.733 0.000 1.293 216 K HN 0.176 nan 8.250 nan 0.000 0.475 217 D N 0.925 121.037 120.400 -0.479 0.000 2.485 217 D HA 0.146 4.786 4.640 -0.000 0.000 0.229 217 D C 0.728 176.826 176.300 -0.337 0.000 1.101 217 D CA -0.340 53.454 54.000 -0.344 0.000 0.906 217 D CB 0.755 41.446 40.800 -0.182 0.000 1.019 217 D HN 0.110 nan 8.370 nan 0.000 0.516 218 K N 0.946 121.046 120.400 -0.500 0.000 2.097 218 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 218 K C 1.810 178.225 176.600 -0.309 0.000 1.049 218 K CA 0.668 56.631 56.287 -0.539 0.000 0.933 218 K CB 0.073 31.950 32.500 -1.038 0.000 0.717 218 K HN 0.184 nan 8.250 nan 0.000 0.442 219 S N 1.263 116.831 115.700 -0.221 0.000 2.368 219 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 219 S C 1.919 176.541 174.600 0.037 0.000 1.030 219 S CA 0.957 59.232 58.200 0.125 0.000 0.999 219 S CB -0.138 63.161 63.200 0.165 0.000 0.844 219 S HN 0.234 nan 8.310 nan 0.000 0.459 220 L N 0.453 121.633 121.223 -0.072 0.000 2.109 220 L HA 0.167 4.507 4.340 -0.000 0.000 0.207 220 L C 1.910 178.665 176.870 -0.193 0.000 1.086 220 L CA 1.732 56.441 54.840 -0.217 0.000 0.760 220 L CB -0.942 40.983 42.059 -0.223 0.000 0.910 220 L HN 0.440 nan 8.230 nan 0.000 0.437 221 F N 0.334 120.169 119.950 -0.191 0.000 2.075 221 F HA -0.060 4.467 4.527 -0.000 0.000 0.297 221 F C 2.199 178.015 175.800 0.027 0.000 1.113 221 F CA 1.895 59.828 58.000 -0.112 0.000 1.218 221 F CB -0.895 37.977 39.000 -0.213 0.000 0.984 221 F HN 0.118 nan 8.300 nan 0.000 0.472 222 G N -0.337 108.554 108.800 0.153 0.000 2.422 222 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 222 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 222 G C 1.776 176.779 174.900 0.171 0.000 1.140 222 G CA 0.684 45.919 45.100 0.225 0.000 0.775 222 G HN 0.377 nan 8.290 nan 0.000 0.545 223 R N -0.797 119.786 120.500 0.138 0.000 2.073 223 R HA 0.025 4.365 4.340 -0.000 0.000 0.229 223 R C 2.181 178.640 176.300 0.265 0.000 1.120 223 R CA 0.926 57.127 56.100 0.168 0.000 0.967 223 R CB -0.429 29.953 30.300 0.137 0.000 0.862 223 R HN 0.528 nan 8.270 nan 0.000 0.436 224 Y N -0.014 120.298 120.300 0.020 0.000 2.293 224 Y HA -0.227 4.323 4.550 -0.000 0.000 0.291 224 Y C 2.552 178.445 175.900 -0.011 0.000 1.137 224 Y CA 0.666 58.769 58.100 0.005 0.000 1.202 224 Y CB -0.070 38.395 38.460 0.008 0.000 0.990 224 Y HN 0.208 nan 8.280 nan 0.000 0.537 225 M N 0.161 119.820 119.600 0.099 0.000 2.149 225 M HA -0.266 4.213 4.480 -0.000 0.000 0.261 225 M C 1.480 177.848 176.300 0.112 0.000 1.064 225 M CA 1.755 57.087 55.300 0.053 0.000 1.102 225 M CB -0.099 32.499 32.600 -0.003 0.000 1.369 225 M HN 0.268 nan 8.290 nan 0.000 0.408 226 M N -0.749 118.930 119.600 0.133 0.000 2.563 226 M HA 0.033 4.513 4.480 -0.000 0.000 0.231 226 M C 0.809 177.170 176.300 0.101 0.000 1.136 226 M CA 0.179 55.559 55.300 0.133 0.000 1.026 226 M CB 0.019 32.700 32.600 0.135 0.000 1.597 226 M HN 0.133 nan 8.290 nan 0.000 0.495 227 S N -0.097 115.649 115.700 0.076 0.000 2.605 227 S HA 0.031 4.501 4.470 -0.000 0.000 0.217 227 S C 0.192 174.796 174.600 0.006 0.000 0.958 227 S CA -0.215 58.002 58.200 0.029 0.000 0.919 227 S CB -0.389 62.800 63.200 -0.017 0.000 0.780 227 S HN 0.425 nan 8.310 nan 0.000 0.507 228 D N 1.653 122.068 120.400 0.024 0.000 2.351 228 D HA 0.186 4.826 4.640 -0.000 0.000 0.251 228 D C 0.718 177.019 176.300 0.001 0.000 1.137 228 D CA 0.067 54.068 54.000 0.001 0.000 0.879 228 D CB 0.621 41.424 40.800 0.005 0.000 1.181 228 D HN -0.227 nan 8.370 nan 0.000 0.448 229 K N 2.765 123.150 120.400 -0.025 0.000 2.402 229 K HA 0.141 4.461 4.320 -0.000 0.000 0.204 229 K C 1.061 177.634 176.600 -0.044 0.000 1.056 229 K CA 0.003 56.273 56.287 -0.029 0.000 1.069 229 K CB 0.675 33.153 32.500 -0.036 0.000 0.888 229 K HN 0.287 nan 8.250 nan 0.000 0.546 230 V N 0.738 120.613 119.914 -0.065 0.000 2.326 230 V HA 0.029 4.149 4.120 -0.000 0.000 0.238 230 V C 2.069 178.084 176.094 -0.132 0.000 1.038 230 V CA 1.147 63.388 62.300 -0.098 0.000 1.032 230 V CB -0.035 31.713 31.823 -0.126 0.000 0.675 230 V HN 0.072 nan 8.190 nan 0.000 0.467 231 I N -0.278 120.183 120.570 -0.182 0.000 2.729 231 I HA -0.053 4.117 4.170 -0.000 0.000 0.256 231 I C 2.523 178.584 176.117 -0.094 0.000 1.115 231 I CA 1.010 62.175 61.300 -0.226 0.000 1.446 231 I CB -0.252 37.455 38.000 -0.489 0.000 1.176 231 I HN 0.381 nan 8.210 nan 0.000 0.446 232 E N 2.198 122.379 120.200 -0.031 0.000 2.097 232 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 232 E C -0.765 175.948 176.600 0.188 0.000 1.000 232 E CA 1.783 58.223 56.400 0.067 0.000 0.804 232 E CB -0.691 29.089 29.700 0.133 0.000 0.740 232 E HN 0.273 nan 8.360 nan 0.000 0.454 233 P HA -0.134 nan 4.420 nan 0.000 0.219 233 P C 1.184 178.614 177.300 0.217 0.000 1.146 233 P CA 0.984 64.195 63.100 0.186 0.000 0.808 233 P CB 0.150 31.862 31.700 0.020 0.000 0.779 234 V N -0.788 119.189 119.914 0.105 0.000 2.374 234 V HA -0.058 4.062 4.120 -0.000 0.000 0.241 234 V C 2.456 178.589 176.094 0.065 0.000 1.034 234 V CA 1.374 63.715 62.300 0.069 0.000 1.037 234 V CB -0.802 31.020 31.823 -0.002 0.000 0.682 234 V HN -0.052 nan 8.190 nan 0.000 0.463 235 R N 0.267 120.776 120.500 0.015 0.000 2.115 235 R HA -0.087 4.253 4.340 -0.000 0.000 0.230 235 R C 2.337 178.585 176.300 -0.087 0.000 1.111 235 R CA 1.286 57.360 56.100 -0.042 0.000 0.976 235 R CB -0.660 29.591 30.300 -0.080 0.000 0.870 235 R HN 0.591 nan 8.270 nan 0.000 0.445 236 G N 0.778 109.553 108.800 -0.042 0.000 2.448 236 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 236 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 236 G C 1.129 175.874 174.900 -0.258 0.000 1.127 236 G CA 0.516 45.449 45.100 -0.278 0.000 0.766 236 G HN 0.274 nan 8.290 nan 0.000 0.552 237 K N -0.169 120.295 120.400 0.107 0.000 2.103 237 K HA 0.045 4.365 4.320 -0.000 0.000 0.207 237 K C 2.288 178.912 176.600 0.041 0.000 1.048 237 K CA 0.710 57.099 56.287 0.171 0.000 0.930 237 K CB -0.230 32.383 32.500 0.188 0.000 0.716 237 K HN 0.302 nan 8.250 nan 0.000 0.444 238 L N 0.851 122.066 121.223 -0.012 0.000 2.376 238 L HA 0.010 4.350 4.340 -0.000 0.000 0.219 238 L C 0.751 177.593 176.870 -0.047 0.000 1.133 238 L CA 0.313 55.138 54.840 -0.024 0.000 0.816 238 L CB -0.139 41.898 42.059 -0.037 0.000 0.933 238 L HN 0.104 nan 8.230 nan 0.000 0.449 239 I N 2.494 123.005 120.570 -0.099 0.000 2.297 239 I HA 0.180 4.350 4.170 -0.000 0.000 0.291 239 I C -1.896 174.231 176.117 0.016 0.000 1.033 239 I CA -2.045 59.202 61.300 -0.089 0.000 1.253 239 I CB 0.923 38.789 38.000 -0.223 0.000 1.396 239 I HN -0.177 nan 8.210 nan 0.000 0.476 240 P HA -0.072 nan 4.420 nan 0.000 0.261 240 P C -0.121 177.322 177.300 0.239 0.000 1.183 240 P CA 0.458 63.653 63.100 0.159 0.000 0.761 240 P CB 0.389 32.197 31.700 0.179 0.000 0.785 241 N N 0.407 119.204 118.700 0.161 0.000 2.815 241 N HA -0.287 4.453 4.740 -0.000 0.000 0.247 241 N C 0.820 176.351 175.510 0.034 0.000 1.030 241 N CA 1.141 54.267 53.050 0.126 0.000 0.881 241 N CB -1.896 36.714 38.487 0.205 0.000 1.134 241 N HN 0.569 nan 8.380 nan 0.000 0.582 242 Y N 0.714 120.959 120.300 -0.092 0.000 2.081 242 Y HA -0.172 4.378 4.550 -0.000 0.000 0.280 242 Y C 2.147 177.919 175.900 -0.214 0.000 1.163 242 Y CA 2.217 60.193 58.100 -0.208 0.000 1.135 242 Y CB -0.922 37.290 38.460 -0.414 0.000 0.970 242 Y HN 0.186 nan 8.280 nan 0.000 0.498 243 F N 0.490 120.290 119.950 -0.250 0.000 2.171 243 F HA -0.198 4.329 4.527 -0.000 0.000 0.300 243 F C 2.613 178.256 175.800 -0.262 0.000 1.090 243 F CA 1.638 59.445 58.000 -0.323 0.000 1.293 243 F CB -0.374 38.568 39.000 -0.096 0.000 1.013 243 F HN 0.006 nan 8.300 nan 0.000 0.486 244 K N 1.068 121.454 120.400 -0.025 0.000 2.057 244 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 244 K C 1.978 178.456 176.600 -0.203 0.000 1.050 244 K CA 1.227 57.478 56.287 -0.060 0.000 0.935 244 K CB -0.201 32.307 32.500 0.014 0.000 0.715 244 K HN 0.242 nan 8.250 nan 0.000 0.439 245 I N 1.078 121.422 120.570 -0.376 0.000 2.252 245 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 245 I C 2.518 178.466 176.117 -0.281 0.000 1.102 245 I CA 1.081 62.112 61.300 -0.448 0.000 1.385 245 I CB -0.278 37.425 38.000 -0.495 0.000 1.064 245 I HN 0.284 nan 8.210 nan 0.000 0.414 246 K N 1.150 121.353 120.400 -0.328 0.000 2.020 246 K HA -0.309 4.010 4.320 -0.000 0.000 0.212 246 K C 2.074 178.585 176.600 -0.148 0.000 1.050 246 K CA 2.315 58.447 56.287 -0.258 0.000 0.929 246 K CB -0.090 32.196 32.500 -0.357 0.000 0.714 246 K HN 0.092 nan 8.250 nan 0.000 0.443 247 E N 0.944 121.069 120.200 -0.126 0.000 2.077 247 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 247 E C 1.823 178.373 176.600 -0.084 0.000 0.989 247 E CA 1.888 58.239 56.400 -0.081 0.000 0.800 247 E CB -0.103 29.564 29.700 -0.056 0.000 0.746 247 E HN 0.438 nan 8.360 nan 0.000 0.452 248 E N -0.351 119.789 120.200 -0.099 0.000 2.077 248 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 248 E C 1.724 178.266 176.600 -0.098 0.000 0.989 248 E CA 1.743 58.094 56.400 -0.082 0.000 0.800 248 E CB 0.020 29.678 29.700 -0.070 0.000 0.746 248 E HN 0.302 nan 8.360 nan 0.000 0.452 249 V N -1.342 118.503 119.914 -0.116 0.000 3.633 249 V HA 0.113 4.233 4.120 -0.000 0.000 0.283 249 V C 1.917 177.928 176.094 -0.138 0.000 1.305 249 V CA 0.670 62.893 62.300 -0.128 0.000 1.153 249 V CB -0.178 31.586 31.823 -0.100 0.000 0.950 249 V HN 0.171 nan 8.190 nan 0.000 0.432 250 K N 1.411 121.744 120.400 -0.112 0.000 2.066 250 K HA -0.314 4.006 4.320 -0.000 0.000 0.221 250 K C 1.420 177.955 176.600 -0.109 0.000 1.056 250 K CA 2.726 58.960 56.287 -0.088 0.000 0.950 250 K CB -0.284 32.173 32.500 -0.071 0.000 0.726 250 K HN 0.611 nan 8.250 nan 0.000 0.456 251 D N -0.502 119.800 120.400 -0.163 0.000 2.339 251 D HA 0.006 4.646 4.640 -0.000 0.000 0.217 251 D C 0.708 176.798 176.300 -0.350 0.000 1.050 251 D CA 0.558 54.441 54.000 -0.195 0.000 0.856 251 D CB 0.419 41.117 40.800 -0.170 0.000 0.922 251 D HN 0.367 nan 8.370 nan 0.000 0.518 252 K N 0.305 120.456 120.400 -0.416 0.000 2.358 252 K HA 0.130 4.450 4.320 -0.000 0.000 0.200 252 K C 0.558 177.014 176.600 -0.240 0.000 1.030 252 K CA 0.032 55.960 56.287 -0.598 0.000 1.097 252 K CB 1.715 33.765 32.500 -0.750 0.000 0.862 252 K HN -0.018 nan 8.250 nan 0.000 0.534 253 V N -2.755 117.059 119.914 -0.167 0.000 2.914 253 V HA 0.318 4.438 4.120 -0.000 0.000 0.314 253 V C 0.344 176.409 176.094 -0.048 0.000 1.084 253 V CA -0.943 61.315 62.300 -0.070 0.000 0.963 253 V CB 1.106 32.944 31.823 0.025 0.000 1.025 253 V HN 0.073 nan 8.190 nan 0.000 0.432 254 Y N 2.558 122.972 120.300 0.190 0.000 2.314 254 Y HA 0.515 5.065 4.550 -0.000 0.000 0.293 254 Y C 1.560 177.589 175.900 0.214 0.000 1.129 254 Y CA 1.380 59.593 58.100 0.189 0.000 1.201 254 Y CB 0.283 38.873 38.460 0.217 0.000 0.999 254 Y HN 1.007 nan 8.280 nan 0.000 0.541 255 G N -0.599 108.457 108.800 0.427 0.000 2.547 255 G HA2 0.490 4.450 3.960 -0.000 0.000 0.291 255 G HA3 0.490 4.450 3.960 -0.000 0.000 0.291 255 G C -2.155 172.884 174.900 0.232 0.000 1.471 255 G CA -0.602 44.700 45.100 0.336 0.000 0.798 255 G HN -0.022 nan 8.290 nan 0.000 0.504 256 I N 0.170 120.832 120.570 0.153 0.000 2.680 256 I HA 0.766 4.936 4.170 -0.000 0.000 0.291 256 I C -0.891 175.325 176.117 0.164 0.000 1.244 256 I CA -0.285 61.066 61.300 0.084 0.000 1.042 256 I CB 2.323 40.353 38.000 0.049 0.000 1.277 256 I HN 0.831 nan 8.210 nan 0.000 0.423 257 T N 6.213 120.857 114.554 0.149 0.000 2.762 257 T HA 0.559 4.909 4.350 -0.000 0.000 0.301 257 T C -0.951 173.772 174.700 0.039 0.000 1.299 257 T CA -0.511 61.704 62.100 0.191 0.000 1.005 257 T CB 1.227 70.192 68.868 0.160 0.000 1.377 257 T HN 0.407 nan 8.240 nan 0.000 0.504 258 I N 2.285 122.790 120.570 -0.109 0.000 2.575 258 I HA 0.315 4.485 4.170 -0.000 0.000 0.285 258 I C 0.655 176.718 176.117 -0.089 0.000 1.085 258 I CA -0.061 61.097 61.300 -0.236 0.000 1.403 258 I CB 1.393 39.194 38.000 -0.331 0.000 1.409 258 I HN 0.397 nan 8.210 nan 0.000 0.557 259 S N 4.263 119.906 115.700 -0.095 0.000 2.438 259 S HA 0.586 5.056 4.470 -0.000 0.000 0.293 259 S C 0.486 175.064 174.600 -0.037 0.000 1.141 259 S CA 0.262 58.440 58.200 -0.037 0.000 1.080 259 S CB 0.396 63.570 63.200 -0.044 0.000 0.978 259 S HN 1.041 nan 8.310 nan 0.000 0.479 260 G N 4.177 112.976 108.800 -0.002 0.000 2.614 260 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.303 260 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.303 260 G C 0.800 175.694 174.900 -0.010 0.000 1.270 260 G CA 0.552 45.645 45.100 -0.013 0.000 0.988 260 G HN 1.785 nan 8.290 nan 0.000 0.551 261 S N 1.027 116.711 115.700 -0.027 0.000 2.660 261 S HA 0.509 4.979 4.470 -0.000 0.000 0.227 261 S C 1.498 176.060 174.600 -0.063 0.000 0.948 261 S CA 0.857 59.046 58.200 -0.018 0.000 0.948 261 S CB -0.316 62.881 63.200 -0.006 0.000 0.779 261 S HN 2.754 nan 8.310 nan 0.000 0.487 262 G N 2.646 111.391 108.800 -0.092 0.000 2.796 262 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.571 262 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.571 262 G C -2.244 172.590 174.900 -0.111 0.000 1.370 262 G CA -0.345 44.673 45.100 -0.137 0.000 0.856 262 G HN 0.246 nan 8.290 nan 0.000 0.538 263 P HA 0.173 nan 4.420 nan 0.000 0.249 263 P C 0.725 177.881 177.300 -0.239 0.000 1.229 263 P CA 0.421 63.408 63.100 -0.187 0.000 0.788 263 P CB 0.199 31.806 31.700 -0.155 0.000 1.072 264 S N 0.523 116.112 115.700 -0.185 0.000 2.568 264 S HA 0.202 4.672 4.470 -0.000 0.000 0.282 264 S C 0.596 175.076 174.600 -0.199 0.000 1.338 264 S CA 0.243 58.332 58.200 -0.184 0.000 1.045 264 S CB 0.032 63.164 63.200 -0.114 0.000 0.873 264 S HN 0.047 nan 8.310 nan 0.000 0.516 265 I N 2.717 123.171 120.570 -0.193 0.000 2.474 265 I HA 0.509 4.679 4.170 -0.000 0.000 0.294 265 I C -0.422 175.639 176.117 -0.094 0.000 1.005 265 I CA -0.457 60.760 61.300 -0.139 0.000 1.113 265 I CB 1.658 39.595 38.000 -0.104 0.000 1.289 265 I HN 0.505 nan 8.210 nan 0.000 0.436 266 I N 5.477 125.990 120.570 -0.096 0.000 2.406 266 I HA 0.762 4.932 4.170 -0.000 0.000 0.290 266 I C -0.636 175.309 176.117 -0.286 0.000 0.999 266 I CA -0.160 61.036 61.300 -0.173 0.000 1.124 266 I CB 1.145 39.048 38.000 -0.161 0.000 1.289 266 I HN 0.704 nan 8.210 nan 0.000 0.441 267 A N 6.598 129.223 122.820 -0.325 0.000 2.380 267 A HA 0.744 5.064 4.320 -0.000 0.000 0.315 267 A C -1.516 175.824 177.584 -0.406 0.000 1.101 267 A CA -0.456 51.401 52.037 -0.300 0.000 0.771 267 A CB 0.927 19.883 19.000 -0.074 0.000 1.287 267 A HN 0.672 nan 8.150 nan 0.000 0.436 268 F N 2.700 122.769 119.950 0.198 0.000 2.359 268 F HA 0.336 4.863 4.527 -0.000 0.000 0.370 268 F C -2.071 173.887 175.800 0.262 0.000 1.077 268 F CA -1.969 56.188 58.000 0.261 0.000 1.136 268 F CB 1.708 40.914 39.000 0.344 0.000 1.387 268 F HN 0.327 nan 8.300 nan 0.000 0.468 269 P HA 0.087 nan 4.420 nan 0.000 0.271 269 P C -0.682 176.718 177.300 0.167 0.000 1.218 269 P CA -0.407 62.801 63.100 0.179 0.000 0.780 269 P CB 1.182 32.972 31.700 0.150 0.000 0.901 270 K N 1.769 122.150 120.400 -0.032 0.000 2.237 270 K HA 0.044 4.364 4.320 -0.000 0.000 0.270 270 K C 1.435 178.098 176.600 0.105 0.000 1.015 270 K CA -0.149 56.056 56.287 -0.136 0.000 0.949 270 K CB 0.370 32.767 32.500 -0.171 0.000 0.976 270 K HN 0.339 nan 8.250 nan 0.000 0.472 271 E N 1.566 121.840 120.200 0.122 0.000 2.065 271 E HA -0.286 4.064 4.350 -0.000 0.000 0.201 271 E C 1.561 178.151 176.600 -0.017 0.000 1.016 271 E CA 1.781 58.228 56.400 0.078 0.000 0.818 271 E CB -0.029 29.716 29.700 0.075 0.000 0.749 271 E HN 0.714 nan 8.360 nan 0.000 0.453 272 E N -0.725 119.396 120.200 -0.131 0.000 2.396 272 E HA -0.176 4.174 4.350 -0.000 0.000 0.200 272 E C 0.214 176.452 176.600 -0.603 0.000 1.023 272 E CA 0.794 56.938 56.400 -0.428 0.000 0.857 272 E CB 0.012 29.313 29.700 -0.665 0.000 0.775 272 E HN 0.339 nan 8.360 nan 0.000 0.525 273 F N -0.816 119.126 119.950 -0.013 0.000 2.817 273 F HA 0.261 4.788 4.527 -0.000 0.000 0.319 273 F C 1.145 176.949 175.800 0.007 0.000 1.136 273 F CA -0.578 57.417 58.000 -0.009 0.000 1.177 273 F CB 0.174 39.158 39.000 -0.026 0.000 1.088 273 F HN -0.020 nan 8.300 nan 0.000 0.520 274 I N 0.508 121.172 120.570 0.157 0.000 2.163 274 I HA -0.309 3.860 4.170 -0.000 0.000 0.243 274 I C 1.969 178.148 176.117 0.103 0.000 1.085 274 I CA 1.930 63.304 61.300 0.124 0.000 1.347 274 I CB 0.080 38.140 38.000 0.099 0.000 1.044 274 I HN 0.087 nan 8.210 nan 0.000 0.408 275 D N 0.416 120.867 120.400 0.085 0.000 2.084 275 D HA -0.273 4.367 4.640 -0.000 0.000 0.194 275 D C 1.974 178.324 176.300 0.083 0.000 0.990 275 D CA 1.708 55.750 54.000 0.070 0.000 0.826 275 D CB -0.328 40.503 40.800 0.050 0.000 0.971 275 D HN 0.560 nan 8.370 nan 0.000 0.453 276 E N 0.694 120.963 120.200 0.114 0.000 2.077 276 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 276 E C 2.176 178.831 176.600 0.092 0.000 0.989 276 E CA 0.810 57.280 56.400 0.116 0.000 0.800 276 E CB 0.197 30.006 29.700 0.181 0.000 0.746 276 E HN -0.003 nan 8.360 nan 0.000 0.452 277 V N 1.165 121.139 119.914 0.099 0.000 2.358 277 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 277 V C 2.420 178.554 176.094 0.067 0.000 1.047 277 V CA 2.186 64.525 62.300 0.063 0.000 1.035 277 V CB -0.607 31.253 31.823 0.061 0.000 0.658 277 V HN 0.386 nan 8.190 nan 0.000 0.452 278 E N 0.523 120.768 120.200 0.074 0.000 2.110 278 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 278 E C 2.016 178.657 176.600 0.069 0.000 0.988 278 E CA 1.640 58.081 56.400 0.069 0.000 0.804 278 E CB -0.093 29.645 29.700 0.063 0.000 0.745 278 E HN 0.598 nan 8.360 nan 0.000 0.458 279 N N 0.598 119.336 118.700 0.064 0.000 2.106 279 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 279 N C 1.967 177.517 175.510 0.067 0.000 1.029 279 N CA 1.300 54.384 53.050 0.057 0.000 0.848 279 N CB -0.271 38.245 38.487 0.049 0.000 1.007 279 N HN 0.294 nan 8.380 nan 0.000 0.423 280 I N 1.073 121.691 120.570 0.079 0.000 2.163 280 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 280 I C 2.023 178.236 176.117 0.158 0.000 1.085 280 I CA 0.958 62.328 61.300 0.118 0.000 1.347 280 I CB -0.298 37.755 38.000 0.089 0.000 1.044 280 I HN 0.065 nan 8.210 nan 0.000 0.408 281 L N 0.050 121.344 121.223 0.119 0.000 2.083 281 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 281 L C 2.747 179.714 176.870 0.162 0.000 1.083 281 L CA 1.103 56.041 54.840 0.163 0.000 0.752 281 L CB -0.600 41.560 42.059 0.168 0.000 0.899 281 L HN 0.207 nan 8.230 nan 0.000 0.433 282 R N 0.060 120.626 120.500 0.110 0.000 2.148 282 R HA -0.117 4.223 4.340 -0.000 0.000 0.227 282 R C 1.597 177.921 176.300 0.040 0.000 1.103 282 R CA 1.163 57.312 56.100 0.081 0.000 0.983 282 R CB -0.412 29.921 30.300 0.055 0.000 0.874 282 R HN 0.459 nan 8.270 nan 0.000 0.451 283 D N -0.458 119.954 120.400 0.020 0.000 2.162 283 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 283 D C 1.757 177.951 176.300 -0.176 0.000 0.967 283 D CA 1.123 55.078 54.000 -0.075 0.000 0.840 283 D CB -0.221 40.517 40.800 -0.103 0.000 0.972 283 D HN 0.217 nan 8.370 nan 0.000 0.482 284 Y N -0.269 119.865 120.300 -0.276 0.000 2.176 284 Y HA -0.029 4.521 4.550 -0.000 0.000 0.291 284 Y C 0.990 176.542 175.900 -0.581 0.000 1.122 284 Y CA 0.918 58.693 58.100 -0.543 0.000 1.128 284 Y CB -0.192 37.699 38.460 -0.948 0.000 1.005 284 Y HN -0.064 nan 8.280 nan 0.000 0.509 285 Y N -0.966 119.444 120.300 0.182 0.000 2.593 285 Y HA 0.252 4.802 4.550 -0.000 0.000 0.330 285 Y C 1.319 177.255 175.900 0.061 0.000 1.223 285 Y CA -0.902 57.254 58.100 0.095 0.000 1.350 285 Y CB 0.756 39.261 38.460 0.075 0.000 1.499 285 Y HN -0.182 nan 8.280 nan 0.000 0.554 286 E N -0.339 119.979 120.200 0.196 0.000 2.421 286 E HA 0.097 4.447 4.350 -0.000 0.000 0.209 286 E C -0.709 175.944 176.600 0.089 0.000 0.871 286 E CA 0.064 56.526 56.400 0.103 0.000 1.064 286 E CB 0.446 30.185 29.700 0.065 0.000 1.075 286 E HN 0.547 nan 8.360 nan 0.000 0.513 287 N N 1.550 120.308 118.700 0.097 0.000 2.422 287 N HA 0.200 4.940 4.740 -0.000 0.000 0.266 287 N C -0.681 174.870 175.510 0.068 0.000 1.007 287 N CA 0.311 53.398 53.050 0.061 0.000 0.941 287 N CB 1.825 40.335 38.487 0.038 0.000 1.115 287 N HN -0.165 nan 8.380 nan 0.000 0.492 288 T N 1.865 116.451 114.554 0.052 0.000 2.909 288 T HA 0.590 4.940 4.350 -0.000 0.000 0.299 288 T C -0.209 174.507 174.700 0.026 0.000 1.073 288 T CA -0.428 61.701 62.100 0.050 0.000 0.999 288 T CB 1.443 70.352 68.868 0.068 0.000 1.098 288 T HN 0.245 nan 8.240 nan 0.000 0.477 289 I N 2.079 122.660 120.570 0.018 0.000 2.533 289 I HA 0.501 4.671 4.170 -0.000 0.000 0.290 289 I C -0.180 175.948 176.117 0.018 0.000 1.056 289 I CA -0.880 60.424 61.300 0.007 0.000 1.057 289 I CB 2.267 40.261 38.000 -0.009 0.000 1.240 289 I HN 0.294 nan 8.210 nan 0.000 0.423 290 R N 4.408 124.921 120.500 0.022 0.000 2.295 290 R HA 0.654 4.994 4.340 -0.000 0.000 0.324 290 R C -0.723 175.598 176.300 0.035 0.000 0.968 290 R CA 0.051 56.173 56.100 0.037 0.000 0.837 290 R CB 1.631 31.956 30.300 0.041 0.000 1.133 290 R HN 0.797 nan 8.270 nan 0.000 0.450 291 T N 1.684 116.268 114.554 0.050 0.000 2.587 291 T HA 0.419 4.769 4.350 -0.000 0.000 0.282 291 T C -1.599 173.147 174.700 0.077 0.000 1.018 291 T CA -0.446 61.686 62.100 0.053 0.000 1.120 291 T CB 1.037 69.931 68.868 0.043 0.000 1.538 291 T HN 0.816 nan 8.240 nan 0.000 0.480 292 E N -0.531 119.715 120.200 0.077 0.000 2.415 292 E HA 0.550 4.900 4.350 -0.000 0.000 0.271 292 E C -1.473 175.168 176.600 0.068 0.000 1.094 292 E CA -0.947 55.503 56.400 0.084 0.000 0.881 292 E CB 0.825 30.558 29.700 0.054 0.000 1.581 292 E HN 0.375 nan 8.360 nan 0.000 0.460 293 V N 0.900 120.833 119.914 0.032 0.000 2.655 293 V HA 0.423 4.543 4.120 -0.000 0.000 0.300 293 V C 0.774 176.869 176.094 0.001 0.000 1.044 293 V CA 0.880 63.185 62.300 0.008 0.000 1.095 293 V CB 0.643 32.415 31.823 -0.084 0.000 0.952 293 V HN 0.689 nan 8.190 nan 0.000 0.485 294 G N 3.261 112.073 108.800 0.020 0.000 2.552 294 G HA2 0.513 4.473 3.960 -0.000 0.000 0.318 294 G HA3 0.513 4.473 3.960 -0.000 0.000 0.318 294 G C 0.144 175.043 174.900 -0.002 0.000 1.240 294 G CA -0.663 44.445 45.100 0.013 0.000 1.002 294 G HN 0.682 nan 8.290 nan 0.000 0.493 295 K N -0.193 120.194 120.400 -0.023 0.000 2.399 295 K HA 0.376 4.696 4.320 -0.000 0.000 0.204 295 K C 0.838 177.388 176.600 -0.084 0.000 1.023 295 K CA 0.399 56.664 56.287 -0.037 0.000 1.127 295 K CB 0.633 33.107 32.500 -0.043 0.000 0.856 295 K HN 1.027 nan 8.250 nan 0.000 0.514 296 G N 0.970 109.719 108.800 -0.086 0.000 2.795 296 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.664 296 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.664 296 G C -0.250 174.506 174.900 -0.240 0.000 1.381 296 G CA -0.873 44.141 45.100 -0.143 0.000 0.853 296 G HN -0.020 nan 8.290 nan 0.000 0.545 297 V N 1.310 121.032 119.914 -0.318 0.000 2.621 297 V HA 0.279 4.399 4.120 -0.000 0.000 0.300 297 V C 0.941 176.628 176.094 -0.678 0.000 1.031 297 V CA 1.850 63.874 62.300 -0.460 0.000 1.210 297 V CB -0.148 31.361 31.823 -0.523 0.000 0.864 297 V HN 1.070 nan 8.190 nan 0.000 0.477 298 E N 4.008 123.958 120.200 -0.416 0.000 2.314 298 E HA 0.594 4.944 4.350 -0.000 0.000 0.272 298 E C -1.138 175.391 176.600 -0.118 0.000 0.884 298 E CA -1.172 55.060 56.400 -0.280 0.000 0.753 298 E CB 2.045 31.631 29.700 -0.190 0.000 1.213 298 E HN 0.277 nan 8.360 nan 0.000 0.432 299 V N 2.634 122.561 119.914 0.022 0.000 2.557 299 V HA -0.008 4.112 4.120 -0.000 0.000 0.301 299 V C 0.808 176.876 176.094 -0.042 0.000 1.026 299 V CA -0.250 62.065 62.300 0.025 0.000 1.137 299 V CB 0.460 32.302 31.823 0.032 0.000 0.917 299 V HN 0.608 nan 8.190 nan 0.000 0.484 300 V N 0.000 119.876 119.914 -0.063 0.000 2.409 300 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 300 V CA 0.000 62.255 62.300 -0.075 0.000 1.235 300 V CB 0.000 31.763 31.823 -0.099 0.000 1.184 300 V HN 0.000 nan 8.190 nan 0.000 0.556