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 1ftl_1_B DATA FIRST_RESID 5 DATA SEQUENCE TVVVTTILES PYVMMKKNHE MLEGNERYEG YCVDLAAEIA KHCGFKYKLT DATA SEQUENCE IVGDGKYGAR DADTKIWNGM VGELVYGKAD IAIAPLTITL VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLSKQTEIA YGTLDSGSTK EFFRRSKIAV DATA SEQUENCE FDKMWTYMRS AEPSVFVRTT AEGVARVRKS KGKYAYLLES TMNEYIEQRK DATA SEQUENCE PcDTMKVGGN LDSKGYGIAT PKGSSLGNAV NLAVLKLNEQ GLLDKLKNKW DATA SEQUENCE WYDKGEc 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 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.710 174.700 0.017 0.000 1.109 5 T CA 0.000 62.124 62.100 0.040 0.000 1.349 5 T CB 0.000 68.886 68.868 0.030 0.000 0.612 6 V N 3.395 123.321 119.914 0.019 0.000 2.529 6 V HA 0.178 4.297 4.120 -0.002 0.000 0.292 6 V C 0.635 176.732 176.094 0.004 0.000 1.028 6 V CA -0.327 61.919 62.300 -0.090 0.000 1.074 6 V CB 1.003 32.588 31.823 -0.397 0.000 0.958 6 V HN 0.716 nan 8.190 nan 0.000 0.481 7 V N 6.715 126.608 119.914 -0.035 0.000 2.372 7 V HA 0.178 4.296 4.120 -0.002 0.000 0.261 7 V C 0.171 176.255 176.094 -0.016 0.000 1.055 7 V CA -0.250 62.048 62.300 -0.003 0.000 0.930 7 V CB 1.288 33.100 31.823 -0.017 0.000 1.031 7 V HN 0.627 nan 8.190 nan 0.000 0.479 8 V N 4.683 124.618 119.914 0.035 0.000 2.364 8 V HA 0.276 4.395 4.120 -0.002 0.000 0.272 8 V C 0.597 176.677 176.094 -0.024 0.000 1.036 8 V CA -0.114 62.190 62.300 0.006 0.000 0.880 8 V CB 1.570 33.431 31.823 0.062 0.000 0.991 8 V HN 0.893 nan 8.190 nan 0.000 0.460 9 T N 4.085 118.606 114.554 -0.054 0.000 2.882 9 T HA 0.560 4.909 4.350 -0.002 0.000 0.287 9 T C -0.124 174.521 174.700 -0.091 0.000 0.992 9 T CA 0.148 62.205 62.100 -0.071 0.000 1.076 9 T CB 1.225 70.052 68.868 -0.068 0.000 0.961 9 T HN 0.913 nan 8.240 nan 0.000 0.490 10 T N 3.417 117.896 114.554 -0.125 0.000 2.681 10 T HA 0.675 5.024 4.350 -0.002 0.000 0.296 10 T C -1.704 172.885 174.700 -0.186 0.000 1.157 10 T CA -0.698 61.314 62.100 -0.146 0.000 1.025 10 T CB 1.130 69.906 68.868 -0.154 0.000 1.441 10 T HN 0.666 nan 8.240 nan 0.000 0.504 11 I N 1.475 121.926 120.570 -0.199 0.000 2.647 11 I HA 0.511 4.680 4.170 -0.002 0.000 0.295 11 I C -1.027 174.992 176.117 -0.163 0.000 1.078 11 I CA -1.313 59.849 61.300 -0.230 0.000 1.048 11 I CB 1.790 39.549 38.000 -0.402 0.000 1.239 11 I HN 0.582 nan 8.210 nan 0.000 0.421 12 L N 6.147 127.290 121.223 -0.133 0.000 2.448 12 L HA 0.252 4.591 4.340 -0.002 0.000 0.278 12 L C -0.544 176.306 176.870 -0.034 0.000 1.201 12 L CA 0.327 55.124 54.840 -0.072 0.000 1.036 12 L CB -0.377 41.654 42.059 -0.045 0.000 1.325 12 L HN 0.464 nan 8.230 nan 0.000 0.441 13 E N 1.482 121.685 120.200 0.004 0.000 2.241 13 E HA 0.324 4.673 4.350 -0.002 0.000 0.263 13 E C -0.941 175.704 176.600 0.075 0.000 0.882 13 E CA -0.395 56.054 56.400 0.082 0.000 0.769 13 E CB 1.528 31.324 29.700 0.160 0.000 1.185 13 E HN 0.277 nan 8.360 nan 0.000 0.415 14 S N 5.514 121.189 115.700 -0.041 0.000 2.565 14 S HA 0.263 4.732 4.470 -0.002 0.000 0.276 14 S C -1.877 172.244 174.600 -0.799 0.000 1.326 14 S CA -0.899 57.126 58.200 -0.291 0.000 1.045 14 S CB 1.013 64.138 63.200 -0.125 0.000 0.918 14 S HN 0.533 nan 8.310 nan 0.000 0.505 15 P HA 0.179 nan 4.420 nan 0.000 0.259 15 P C -0.023 176.818 177.300 -0.765 0.000 1.530 15 P CA -0.031 62.505 63.100 -0.940 0.000 1.022 15 P CB -0.037 31.067 31.700 -0.994 0.000 1.514 16 Y N 0.196 120.289 120.300 -0.344 0.000 2.133 16 Y HA -0.031 4.518 4.550 -0.002 0.000 0.287 16 Y C 1.422 177.179 175.900 -0.237 0.000 1.134 16 Y CA 1.026 59.012 58.100 -0.191 0.000 1.133 16 Y CB -0.441 37.974 38.460 -0.075 0.000 0.987 16 Y HN -0.243 nan 8.280 nan 0.000 0.502 17 V N 1.230 121.111 119.914 -0.055 0.000 2.612 17 V HA 0.351 4.470 4.120 -0.002 0.000 0.301 17 V C -0.676 175.384 176.094 -0.058 0.000 1.059 17 V CA -0.946 61.297 62.300 -0.095 0.000 0.886 17 V CB 1.661 33.405 31.823 -0.132 0.000 1.007 17 V HN 0.089 nan 8.190 nan 0.000 0.426 18 M N 4.750 124.342 119.600 -0.015 0.000 2.501 18 M HA 0.653 5.132 4.480 -0.002 0.000 0.293 18 M C -0.877 175.497 176.300 0.122 0.000 1.192 18 M CA -0.770 54.551 55.300 0.035 0.000 0.886 18 M CB 2.463 35.064 32.600 0.002 0.000 1.710 18 M HN 0.342 nan 8.290 nan 0.000 0.457 19 M N 1.853 121.497 119.600 0.072 0.000 2.217 19 M HA 0.312 4.791 4.480 -0.002 0.000 0.354 19 M C -0.147 176.181 176.300 0.048 0.000 1.225 19 M CA 0.159 55.447 55.300 -0.020 0.000 1.137 19 M CB 0.040 32.467 32.600 -0.289 0.000 1.576 19 M HN 0.550 nan 8.290 nan 0.000 0.461 20 K N 1.772 122.212 120.400 0.066 0.000 2.319 20 K HA 0.157 4.476 4.320 -0.002 0.000 0.265 20 K C 1.414 178.108 176.600 0.157 0.000 1.000 20 K CA 0.164 56.515 56.287 0.106 0.000 0.943 20 K CB 0.394 32.943 32.500 0.081 0.000 0.950 20 K HN 0.692 nan 8.250 nan 0.000 0.485 21 K N 1.906 122.378 120.400 0.120 0.000 2.063 21 K HA -0.162 4.157 4.320 -0.002 0.000 0.208 21 K C 1.146 177.783 176.600 0.062 0.000 1.048 21 K CA 2.178 58.530 56.287 0.108 0.000 0.928 21 K CB -0.934 31.607 32.500 0.068 0.000 0.713 21 K HN 0.842 nan 8.250 nan 0.000 0.442 22 N N 0.766 119.481 118.700 0.025 0.000 2.346 22 N HA -0.017 4.722 4.740 -0.002 0.000 0.225 22 N C 1.007 176.465 175.510 -0.087 0.000 1.144 22 N CA 0.660 53.681 53.050 -0.049 0.000 0.837 22 N CB -0.658 37.814 38.487 -0.025 0.000 1.069 22 N HN 0.789 nan 8.380 nan 0.000 0.487 23 H N -0.235 118.807 119.070 -0.046 0.000 2.426 23 H HA -0.004 4.551 4.556 -0.002 0.000 0.298 23 H C 1.099 176.379 175.328 -0.080 0.000 1.107 23 H CA 1.442 57.436 56.048 -0.090 0.000 1.298 23 H CB 0.008 29.698 29.762 -0.120 0.000 1.377 23 H HN 0.074 nan 8.280 nan 0.000 0.519 24 E N 0.597 120.435 120.200 -0.604 0.000 2.204 24 E HA -0.108 4.241 4.350 -0.002 0.000 0.195 24 E C 1.921 178.430 176.600 -0.151 0.000 0.990 24 E CA 1.099 57.297 56.400 -0.336 0.000 0.821 24 E CB -0.143 29.347 29.700 -0.349 0.000 0.750 24 E HN 0.714 nan 8.360 nan 0.000 0.477 25 M N -0.069 119.453 119.600 -0.130 0.000 2.558 25 M HA 0.082 4.561 4.480 -0.002 0.000 0.255 25 M C 0.678 176.946 176.300 -0.052 0.000 1.113 25 M CA 0.415 55.670 55.300 -0.074 0.000 1.097 25 M CB 0.260 32.823 32.600 -0.061 0.000 1.426 25 M HN -0.104 nan 8.290 nan 0.000 0.488 26 L N -0.339 120.852 121.223 -0.053 0.000 2.304 26 L HA 0.529 4.868 4.340 -0.002 0.000 0.268 26 L C -0.021 176.822 176.870 -0.045 0.000 1.010 26 L CA -0.945 53.869 54.840 -0.043 0.000 0.813 26 L CB 1.251 43.283 42.059 -0.045 0.000 1.315 26 L HN -0.053 nan 8.230 nan 0.000 0.445 27 E N -0.094 120.079 120.200 -0.044 0.000 2.393 27 E HA 0.543 4.892 4.350 -0.002 0.000 0.273 27 E C -0.074 176.502 176.600 -0.039 0.000 0.918 27 E CA -0.080 56.298 56.400 -0.038 0.000 0.773 27 E CB 2.056 31.743 29.700 -0.022 0.000 1.275 27 E HN 0.738 nan 8.360 nan 0.000 0.451 28 G N 2.455 111.243 108.800 -0.019 0.000 2.564 28 G HA2 -0.372 3.586 3.960 -0.002 0.000 0.273 28 G HA3 -0.372 3.586 3.960 -0.002 0.000 0.273 28 G C 0.731 175.658 174.900 0.045 0.000 1.242 28 G CA 0.443 45.552 45.100 0.015 0.000 0.951 28 G HN 0.538 nan 8.290 nan 0.000 0.564 29 N N 1.306 120.046 118.700 0.066 0.000 2.205 29 N HA -0.019 4.720 4.740 -0.002 0.000 0.186 29 N C 2.386 177.966 175.510 0.118 0.000 1.015 29 N CA 2.443 55.582 53.050 0.148 0.000 0.862 29 N CB -0.691 37.806 38.487 0.017 0.000 0.986 29 N HN 1.066 nan 8.380 nan 0.000 0.429 30 E N 1.161 121.371 120.200 0.017 0.000 2.409 30 E HA -0.077 4.272 4.350 -0.002 0.000 0.198 30 E C 1.909 178.465 176.600 -0.072 0.000 1.024 30 E CA 0.734 57.131 56.400 -0.004 0.000 0.861 30 E CB -0.667 29.027 29.700 -0.010 0.000 0.788 30 E HN 0.467 nan 8.360 nan 0.000 0.521 31 R N -1.348 119.012 120.500 -0.234 0.000 2.189 31 R HA 0.093 4.432 4.340 -0.002 0.000 0.218 31 R C -0.038 175.969 176.300 -0.489 0.000 1.074 31 R CA 0.562 56.410 56.100 -0.420 0.000 0.991 31 R CB -0.034 29.825 30.300 -0.736 0.000 0.883 31 R HN 0.520 nan 8.270 nan 0.000 0.457 32 Y N 0.350 120.669 120.300 0.033 0.000 2.534 32 Y HA 0.329 4.878 4.550 -0.002 0.000 0.329 32 Y C 0.107 176.019 175.900 0.020 0.000 1.154 32 Y CA -1.400 56.707 58.100 0.011 0.000 1.192 32 Y CB 1.158 39.614 38.460 -0.007 0.000 1.275 32 Y HN -0.013 nan 8.280 nan 0.000 0.491 33 E N -0.253 120.040 120.200 0.155 0.000 2.390 33 E HA 0.766 5.115 4.350 -0.002 0.000 0.280 33 E C -0.831 175.609 176.600 -0.267 0.000 0.992 33 E CA -1.092 55.337 56.400 0.050 0.000 0.790 33 E CB 2.360 32.172 29.700 0.186 0.000 1.248 33 E HN 0.947 nan 8.360 nan 0.000 0.447 34 G N 0.365 108.717 108.800 -0.746 0.000 2.368 34 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.302 34 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.302 34 G C -0.686 173.415 174.900 -1.332 0.000 1.329 34 G CA -0.310 43.887 45.100 -1.505 0.000 0.935 34 G HN 0.604 nan 8.290 nan 0.000 0.590 35 Y N -0.064 119.404 120.300 -1.387 0.000 2.128 35 Y HA -0.094 4.455 4.550 -0.002 0.000 0.284 35 Y C 2.913 178.716 175.900 -0.161 0.000 1.154 35 Y CA 3.025 60.795 58.100 -0.550 0.000 1.149 35 Y CB -0.406 37.990 38.460 -0.107 0.000 0.976 35 Y HN 0.524 nan 8.280 nan 0.000 0.505 36 C N -1.011 118.376 119.300 0.145 0.000 2.448 36 C HA -0.038 4.421 4.460 -0.002 0.000 0.280 36 C C 2.755 177.700 174.990 -0.075 0.000 1.398 36 C CA 0.744 59.800 59.018 0.062 0.000 1.774 36 C CB -1.105 26.706 27.740 0.119 0.000 1.888 36 C HN 0.494 nan 8.230 nan 0.000 0.519 37 V N 1.098 120.957 119.914 -0.091 0.000 2.323 37 V HA -0.165 3.954 4.120 -0.002 0.000 0.244 37 V C 2.121 178.210 176.094 -0.009 0.000 1.041 37 V CA 2.107 64.394 62.300 -0.022 0.000 1.025 37 V CB -0.604 31.223 31.823 0.006 0.000 0.656 37 V HN 0.431 nan 8.190 nan 0.000 0.451 38 D N -0.009 120.367 120.400 -0.039 0.000 2.097 38 D HA -0.142 4.497 4.640 -0.002 0.000 0.195 38 D C 1.949 178.194 176.300 -0.092 0.000 0.989 38 D CA 1.103 55.102 54.000 -0.002 0.000 0.827 38 D CB -0.330 40.514 40.800 0.073 0.000 0.966 38 D HN 0.312 nan 8.370 nan 0.000 0.456 39 L N 0.829 121.930 121.223 -0.204 0.000 2.083 39 L HA -0.068 4.271 4.340 -0.002 0.000 0.209 39 L C 2.061 178.807 176.870 -0.207 0.000 1.083 39 L CA 1.608 56.299 54.840 -0.248 0.000 0.752 39 L CB -0.732 41.108 42.059 -0.364 0.000 0.899 39 L HN -0.029 nan 8.230 nan 0.000 0.433 40 A N -0.551 122.147 122.820 -0.203 0.000 1.902 40 A HA -0.090 4.229 4.320 -0.002 0.000 0.217 40 A C 2.456 179.796 177.584 -0.406 0.000 1.181 40 A CA 1.739 53.583 52.037 -0.321 0.000 0.623 40 A CB -1.132 17.682 19.000 -0.310 0.000 0.818 40 A HN 0.550 nan 8.150 nan 0.000 0.443 41 A N -0.511 122.218 122.820 -0.152 0.000 1.933 41 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 41 A C 1.968 179.492 177.584 -0.100 0.000 1.175 41 A CA 1.636 53.662 52.037 -0.018 0.000 0.628 41 A CB -0.391 18.666 19.000 0.096 0.000 0.814 41 A HN 0.482 nan 8.150 nan 0.000 0.444 42 E N -0.052 120.096 120.200 -0.087 0.000 2.072 42 E HA -0.135 4.214 4.350 -0.002 0.000 0.191 42 E C 2.062 178.654 176.600 -0.013 0.000 0.985 42 E CA 0.913 57.300 56.400 -0.021 0.000 0.801 42 E CB -0.339 29.368 29.700 0.013 0.000 0.750 42 E HN 0.546 nan 8.360 nan 0.000 0.452 43 I N 1.177 121.673 120.570 -0.123 0.000 2.179 43 I HA -0.213 3.956 4.170 -0.002 0.000 0.242 43 I C 2.460 178.350 176.117 -0.378 0.000 1.088 43 I CA 1.083 62.298 61.300 -0.142 0.000 1.357 43 I CB -1.454 36.477 38.000 -0.116 0.000 1.051 43 I HN -0.053 nan 8.210 nan 0.000 0.409 44 A N 0.747 123.165 122.820 -0.669 0.000 1.933 44 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 44 A C 2.466 179.666 177.584 -0.640 0.000 1.175 44 A CA 1.942 53.250 52.037 -1.215 0.000 0.628 44 A CB -0.569 17.944 19.000 -0.812 0.000 0.814 44 A HN 0.419 nan 8.150 nan 0.000 0.444 45 K N -1.029 119.158 120.400 -0.354 0.000 2.026 45 K HA -0.217 4.102 4.320 -0.002 0.000 0.208 45 K C 1.710 178.114 176.600 -0.327 0.000 1.048 45 K CA 1.850 57.957 56.287 -0.300 0.000 0.929 45 K CB -0.305 32.011 32.500 -0.306 0.000 0.713 45 K HN 0.655 nan 8.250 nan 0.000 0.439 46 H N -1.551 117.422 119.070 -0.163 0.000 2.547 46 H HA 0.045 4.600 4.556 -0.002 0.000 0.272 46 H C 1.249 176.527 175.328 -0.084 0.000 0.989 46 H CA 0.954 56.942 56.048 -0.101 0.000 1.214 46 H CB 0.272 29.990 29.762 -0.074 0.000 1.389 46 H HN 0.221 nan 8.280 nan 0.000 0.577 47 C N -0.819 118.444 119.300 -0.062 0.000 3.228 47 C HA 0.397 4.856 4.460 -0.002 0.000 0.290 47 C C 1.536 176.553 174.990 0.046 0.000 1.301 47 C CA 0.383 59.421 59.018 0.033 0.000 1.703 47 C CB -0.212 27.635 27.740 0.178 0.000 2.141 47 C HN 0.789 nan 8.230 nan 0.000 0.656 48 G N 2.079 110.825 108.800 -0.089 0.000 2.256 48 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.272 48 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.272 48 G C -0.362 174.596 174.900 0.097 0.000 1.076 48 G CA 0.605 45.694 45.100 -0.019 0.000 0.882 48 G HN 0.782 nan 8.290 nan 0.000 0.497 49 F N -2.518 117.461 119.950 0.047 0.000 2.620 49 F HA 0.968 5.494 4.527 -0.002 0.000 0.320 49 F C -0.191 175.689 175.800 0.134 0.000 1.069 49 F CA -1.629 56.413 58.000 0.070 0.000 0.953 49 F CB 0.808 39.843 39.000 0.058 0.000 1.322 49 F HN 0.407 nan 8.300 nan 0.000 0.479 50 K N 0.945 121.620 120.400 0.458 0.000 2.123 50 K HA 0.790 5.109 4.320 -0.002 0.000 0.259 50 K C -1.783 175.107 176.600 0.484 0.000 0.960 50 K CA -0.154 56.328 56.287 0.326 0.000 0.872 50 K CB 1.028 33.607 32.500 0.131 0.000 1.079 50 K HN 1.125 nan 8.250 nan 0.000 0.440 51 Y N -2.926 117.503 120.300 0.216 0.000 2.625 51 Y HA 0.796 5.345 4.550 -0.002 0.000 0.338 51 Y C -0.361 175.599 175.900 0.100 0.000 1.123 51 Y CA -1.270 56.937 58.100 0.179 0.000 1.046 51 Y CB 0.895 39.532 38.460 0.296 0.000 1.299 51 Y HN 0.719 nan 8.280 nan 0.000 0.464 52 K N 2.200 122.684 120.400 0.140 0.000 2.463 52 K HA 0.706 5.025 4.320 -0.002 0.000 0.255 52 K C -1.613 175.078 176.600 0.151 0.000 0.942 52 K CA -0.716 55.605 56.287 0.057 0.000 0.814 52 K CB 1.151 33.671 32.500 0.034 0.000 1.122 52 K HN 0.871 nan 8.250 nan 0.000 0.425 53 L N 2.743 124.061 121.223 0.159 0.000 2.331 53 L HA 0.511 4.850 4.340 -0.002 0.000 0.278 53 L C 0.765 177.644 176.870 0.015 0.000 1.106 53 L CA -0.446 54.453 54.840 0.098 0.000 0.824 53 L CB 1.553 43.652 42.059 0.067 0.000 1.142 53 L HN 0.930 nan 8.230 nan 0.000 0.443 54 T N 1.159 115.685 114.554 -0.045 0.000 2.879 54 T HA 0.508 4.857 4.350 -0.002 0.000 0.290 54 T C -0.366 174.269 174.700 -0.109 0.000 0.993 54 T CA -0.864 61.209 62.100 -0.046 0.000 0.975 54 T CB 1.373 70.234 68.868 -0.012 0.000 0.981 54 T HN 0.130 nan 8.240 nan 0.000 0.439 55 I N 3.649 124.148 120.570 -0.117 0.000 2.471 55 I HA 0.145 4.314 4.170 -0.002 0.000 0.286 55 I C 1.200 177.267 176.117 -0.085 0.000 1.079 55 I CA -0.878 60.341 61.300 -0.135 0.000 1.398 55 I CB 0.930 38.864 38.000 -0.110 0.000 1.403 55 I HN 0.663 nan 8.210 nan 0.000 0.530 56 V N 7.965 127.818 119.914 -0.101 0.000 2.625 56 V HA 0.001 4.120 4.120 -0.002 0.000 0.305 56 V C 1.663 177.724 176.094 -0.054 0.000 1.055 56 V CA 0.971 63.225 62.300 -0.076 0.000 1.209 56 V CB 0.885 32.647 31.823 -0.101 0.000 0.877 56 V HN 1.044 nan 8.190 nan 0.000 0.489 57 G N 5.170 113.954 108.800 -0.028 0.000 2.491 57 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.218 57 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.218 57 G C 0.891 175.782 174.900 -0.015 0.000 1.180 57 G CA 0.998 46.089 45.100 -0.015 0.000 0.774 57 G HN 1.033 nan 8.290 nan 0.000 0.562 58 D N -0.406 119.986 120.400 -0.012 0.000 2.328 58 D HA 0.231 4.870 4.640 -0.002 0.000 0.226 58 D C 1.665 177.950 176.300 -0.025 0.000 1.066 58 D CA 0.504 54.499 54.000 -0.008 0.000 0.861 58 D CB -0.720 40.086 40.800 0.010 0.000 0.912 58 D HN 0.563 nan 8.370 nan 0.000 0.521 59 G N 0.247 109.014 108.800 -0.055 0.000 2.225 59 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.267 59 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.267 59 G C 0.024 174.845 174.900 -0.131 0.000 1.024 59 G CA 0.603 45.648 45.100 -0.093 0.000 0.784 59 G HN 0.513 nan 8.290 nan 0.000 0.507 60 K N -1.919 118.409 120.400 -0.120 0.000 2.295 60 K HA 0.630 4.949 4.320 -0.002 0.000 0.239 60 K C 0.646 177.137 176.600 -0.181 0.000 0.991 60 K CA -1.097 55.128 56.287 -0.103 0.000 0.845 60 K CB 1.183 33.698 32.500 0.025 0.000 1.197 60 K HN 0.008 nan 8.250 nan 0.000 0.441 61 Y N 0.423 120.744 120.300 0.036 0.000 2.176 61 Y HA 0.098 4.648 4.550 -0.002 0.000 0.291 61 Y C 1.054 177.001 175.900 0.079 0.000 1.122 61 Y CA 1.068 59.188 58.100 0.033 0.000 1.128 61 Y CB 0.572 39.048 38.460 0.026 0.000 1.005 61 Y HN 0.768 nan 8.280 nan 0.000 0.509 62 G N -0.487 108.483 108.800 0.283 0.000 2.414 62 G HA2 0.448 4.407 3.960 -0.002 0.000 0.213 62 G HA3 0.448 4.407 3.960 -0.002 0.000 0.213 62 G C -1.670 173.472 174.900 0.403 0.000 1.444 62 G CA -0.510 44.778 45.100 0.314 0.000 1.076 62 G HN 0.442 nan 8.290 nan 0.000 0.638 63 A N 2.479 125.501 122.820 0.337 0.000 2.556 63 A HA 0.949 5.268 4.320 -0.002 0.000 0.294 63 A C -0.243 177.223 177.584 -0.198 0.000 1.091 63 A CA -0.830 51.291 52.037 0.140 0.000 0.704 63 A CB 1.842 20.879 19.000 0.061 0.000 1.300 63 A HN 1.046 nan 8.150 nan 0.000 0.406 64 R N 0.749 120.815 120.500 -0.724 0.000 2.255 64 R HA 0.500 4.839 4.340 -0.002 0.000 0.326 64 R C -0.194 175.835 176.300 -0.452 0.000 0.986 64 R CA 0.422 55.929 56.100 -0.989 0.000 0.847 64 R CB 0.647 29.944 30.300 -1.672 0.000 1.111 64 R HN 0.939 nan 8.270 nan 0.000 0.452 65 D N 2.930 123.155 120.400 -0.293 0.000 2.434 65 D HA 0.177 4.816 4.640 -0.002 0.000 0.252 65 D C 1.175 177.375 176.300 -0.167 0.000 1.185 65 D CA 0.360 54.260 54.000 -0.166 0.000 0.886 65 D CB 1.153 41.891 40.800 -0.104 0.000 1.148 65 D HN 0.719 nan 8.370 nan 0.000 0.483 66 A N 1.226 123.968 122.820 -0.129 0.000 1.986 66 A HA 0.107 4.426 4.320 -0.002 0.000 0.220 66 A C 2.149 179.687 177.584 -0.076 0.000 1.171 66 A CA 2.700 54.675 52.037 -0.103 0.000 0.640 66 A CB -0.687 18.269 19.000 -0.074 0.000 0.811 66 A HN 0.887 nan 8.150 nan 0.000 0.451 67 D N -2.252 118.110 120.400 -0.063 0.000 2.197 67 D HA 0.221 4.860 4.640 -0.002 0.000 0.212 67 D C 2.007 178.281 176.300 -0.044 0.000 0.963 67 D CA 1.767 55.739 54.000 -0.045 0.000 0.864 67 D CB -1.152 nan 40.800 nan 0.000 1.009 67 D HN 0.580 nan 8.370 nan 0.000 0.479 68 T N -1.969 112.554 114.554 -0.052 0.000 3.088 68 T HA 0.405 4.754 4.350 -0.002 0.000 0.259 68 T C 2.013 176.686 174.700 -0.046 0.000 1.122 68 T CA 2.550 64.624 62.100 -0.043 0.000 1.095 68 T CB -0.651 nan 68.868 nan 0.000 0.930 68 T HN 1.259 nan 8.240 nan 0.000 0.508 69 K N -0.048 120.303 120.400 -0.081 0.000 3.349 69 K HA -0.131 4.188 4.320 -0.002 0.000 0.310 69 K C 0.335 176.880 176.600 -0.092 0.000 1.267 69 K CA 1.463 57.692 56.287 -0.097 0.000 0.920 69 K CB -2.882 nan 32.500 nan 0.000 1.240 69 K HN 0.787 nan 8.250 nan 0.000 0.453 70 I N -0.537 119.987 120.570 -0.077 0.000 2.396 70 I HA 0.521 4.690 4.170 -0.002 0.000 0.292 70 I C 0.682 176.789 176.117 -0.016 0.000 0.999 70 I CA -1.002 60.325 61.300 0.044 0.000 1.310 70 I CB 1.197 39.213 38.000 0.027 0.000 1.404 70 I HN 0.323 nan 8.210 nan 0.000 0.496 71 W N 5.940 127.398 121.300 0.263 0.000 2.351 71 W HA 0.261 4.920 4.660 -0.002 0.000 0.311 71 W C 0.374 177.018 176.519 0.209 0.000 1.168 71 W CA -0.184 57.266 57.345 0.175 0.000 1.200 71 W CB 0.770 30.259 29.460 0.049 0.000 1.221 71 W HN 0.521 nan 8.180 nan 0.000 0.519 72 N N 1.661 120.566 118.700 0.342 0.000 2.725 72 N HA 0.788 5.527 4.740 -0.002 0.000 0.312 72 N C 0.597 176.238 175.510 0.218 0.000 1.295 72 N CA 0.080 53.269 53.050 0.232 0.000 0.914 72 N CB -0.046 38.520 38.487 0.130 0.000 1.177 72 N HN 0.686 nan 8.380 nan 0.000 0.601 73 G N -0.782 108.095 108.800 0.128 0.000 2.641 73 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.254 73 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.254 73 G C 0.648 175.579 174.900 0.050 0.000 1.315 73 G CA 0.514 45.658 45.100 0.073 0.000 0.907 73 G HN 0.674 nan 8.290 nan 0.000 0.572 74 M N -0.645 118.958 119.600 0.004 0.000 2.159 74 M HA -0.104 4.375 4.480 -0.002 0.000 0.263 74 M C 2.798 179.073 176.300 -0.042 0.000 1.063 74 M CA 2.019 57.302 55.300 -0.028 0.000 1.110 74 M CB -0.514 32.059 32.600 -0.046 0.000 1.374 74 M HN 0.387 nan 8.290 nan 0.000 0.411 75 V N 0.181 120.085 119.914 -0.017 0.000 2.332 75 V HA -0.214 3.905 4.120 -0.002 0.000 0.248 75 V C 2.560 178.551 176.094 -0.171 0.000 1.055 75 V CA 2.202 64.416 62.300 -0.143 0.000 1.038 75 V CB -1.656 30.087 31.823 -0.133 0.000 0.651 75 V HN 0.635 nan 8.190 nan 0.000 0.450 76 G N -0.579 108.244 108.800 0.038 0.000 2.418 76 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.217 76 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.217 76 G C 1.449 176.390 174.900 0.069 0.000 1.158 76 G CA 0.725 45.901 45.100 0.126 0.000 0.771 76 G HN 0.562 nan 8.290 nan 0.000 0.545 77 E N 0.082 120.307 120.200 0.043 0.000 2.153 77 E HA -0.047 4.302 4.350 -0.002 0.000 0.194 77 E C 2.548 179.117 176.600 -0.053 0.000 0.988 77 E CA 0.514 56.929 56.400 0.024 0.000 0.811 77 E CB -0.116 29.582 29.700 -0.003 0.000 0.746 77 E HN 0.444 nan 8.360 nan 0.000 0.466 78 L N 0.222 121.360 121.223 -0.142 0.000 2.068 78 L HA -0.105 4.234 4.340 -0.002 0.000 0.204 78 L C 2.529 179.246 176.870 -0.255 0.000 1.076 78 L CA 0.465 55.187 54.840 -0.195 0.000 0.753 78 L CB -0.420 41.489 42.059 -0.250 0.000 0.910 78 L HN -0.031 nan 8.230 nan 0.000 0.439 79 V N -0.754 118.916 119.914 -0.406 0.000 2.332 79 V HA -0.301 3.818 4.120 -0.002 0.000 0.248 79 V C 1.885 177.676 176.094 -0.505 0.000 1.055 79 V CA 1.816 63.771 62.300 -0.575 0.000 1.038 79 V CB -0.665 30.612 31.823 -0.910 0.000 0.651 79 V HN 0.369 nan 8.190 nan 0.000 0.450 80 Y N 0.264 120.542 120.300 -0.037 0.000 2.461 80 Y HA 0.452 5.001 4.550 -0.002 0.000 0.277 80 Y C 1.869 177.753 175.900 -0.026 0.000 1.182 80 Y CA -0.037 58.055 58.100 -0.014 0.000 1.276 80 Y CB -0.431 38.036 38.460 0.012 0.000 1.087 80 Y HN 0.312 nan 8.280 nan 0.000 0.519 81 G N -0.390 108.425 108.800 0.026 0.000 2.143 81 G HA2 -0.406 3.553 3.960 -0.002 0.000 0.248 81 G HA3 -0.406 3.553 3.960 -0.002 0.000 0.248 81 G C 1.272 176.177 174.900 0.010 0.000 0.991 81 G CA 0.714 45.816 45.100 0.004 0.000 0.689 81 G HN 0.512 nan 8.290 nan 0.000 0.522 82 K N -1.380 119.035 120.400 0.025 0.000 2.365 82 K HA 0.790 5.109 4.320 -0.002 0.000 0.197 82 K C 1.171 177.764 176.600 -0.011 0.000 1.042 82 K CA 2.090 58.388 56.287 0.018 0.000 0.987 82 K CB 0.238 32.764 32.500 0.043 0.000 0.779 82 K HN 2.222 nan 8.250 nan 0.000 0.484 83 A N 0.002 122.802 122.820 -0.035 0.000 2.587 83 A HA 0.566 4.885 4.320 -0.002 0.000 0.293 83 A C -0.708 176.825 177.584 -0.084 0.000 1.087 83 A CA -0.170 51.834 52.037 -0.055 0.000 0.692 83 A CB 1.215 20.181 19.000 -0.057 0.000 1.291 83 A HN 0.043 nan 8.150 nan 0.000 0.407 84 D N -0.085 120.255 120.400 -0.100 0.000 2.301 84 D HA 0.201 4.840 4.640 -0.002 0.000 0.206 84 D C 0.149 176.356 176.300 -0.156 0.000 0.979 84 D CA 1.252 55.171 54.000 -0.135 0.000 0.874 84 D CB 0.743 41.444 40.800 -0.165 0.000 0.968 84 D HN 0.485 nan 8.370 nan 0.000 0.510 85 I N -0.480 120.007 120.570 -0.140 0.000 2.842 85 I HA 0.430 4.599 4.170 -0.002 0.000 0.297 85 I C -2.060 173.996 176.117 -0.102 0.000 1.380 85 I CA -0.848 60.372 61.300 -0.132 0.000 1.018 85 I CB 2.151 40.065 38.000 -0.144 0.000 1.311 85 I HN -0.202 nan 8.210 nan 0.000 0.439 86 A N 7.828 130.591 122.820 -0.095 0.000 2.291 86 A HA 0.747 5.066 4.320 -0.002 0.000 0.311 86 A C -1.013 176.553 177.584 -0.029 0.000 1.224 86 A CA -0.379 51.618 52.037 -0.067 0.000 0.821 86 A CB 0.501 19.459 19.000 -0.071 0.000 1.172 86 A HN 0.561 nan 8.150 nan 0.000 0.494 87 I N 2.847 123.391 120.570 -0.044 0.000 2.412 87 I HA 0.577 4.746 4.170 -0.002 0.000 0.279 87 I C 0.332 176.423 176.117 -0.043 0.000 1.063 87 I CA 0.173 61.438 61.300 -0.058 0.000 1.193 87 I CB 0.975 38.908 38.000 -0.112 0.000 1.370 87 I HN 0.768 nan 8.210 nan 0.000 0.479 88 A N 7.596 130.434 122.820 0.030 0.000 2.564 88 A HA 0.728 5.047 4.320 -0.002 0.000 0.291 88 A C -2.797 174.813 177.584 0.045 0.000 1.102 88 A CA -0.973 51.068 52.037 0.006 0.000 0.660 88 A CB 1.348 20.329 19.000 -0.032 0.000 1.283 88 A HN 0.305 nan 8.150 nan 0.000 0.430 89 P HA 0.303 nan 4.420 nan 0.000 0.237 89 P C -0.913 175.861 177.300 -0.877 0.000 1.788 89 P CA 0.190 62.641 63.100 -1.082 0.000 1.061 89 P CB -0.317 30.244 31.700 -1.897 0.000 1.967 90 L N 2.532 123.605 121.223 -0.250 0.000 2.265 90 L HA 0.348 4.687 4.340 -0.002 0.000 0.289 90 L C 0.066 176.961 176.870 0.041 0.000 1.033 90 L CA -0.008 54.835 54.840 0.006 0.000 0.814 90 L CB 0.936 43.149 42.059 0.257 0.000 1.203 90 L HN -0.022 nan 8.230 nan 0.000 0.423 91 T N 6.353 120.894 114.554 -0.022 0.000 2.902 91 T HA 0.249 4.598 4.350 -0.002 0.000 0.301 91 T C 0.582 175.104 174.700 -0.296 0.000 1.012 91 T CA 0.195 62.261 62.100 -0.057 0.000 1.151 91 T CB -0.109 68.720 68.868 -0.064 0.000 0.946 91 T HN 0.416 nan 8.240 nan 0.000 0.542 92 I N 4.818 125.057 120.570 -0.552 0.000 2.406 92 I HA 0.161 4.330 4.170 -0.002 0.000 0.293 92 I C 1.148 176.979 176.117 -0.478 0.000 1.101 92 I CA -0.151 60.552 61.300 -0.996 0.000 1.334 92 I CB -0.271 37.253 38.000 -0.794 0.000 1.421 92 I HN 0.707 nan 8.210 nan 0.000 0.513 93 T N 2.444 116.808 114.554 -0.316 0.000 2.916 93 T HA 0.338 4.687 4.350 -0.002 0.000 0.292 93 T C 0.603 175.295 174.700 -0.014 0.000 1.055 93 T CA -0.906 61.131 62.100 -0.105 0.000 1.009 93 T CB 2.112 70.970 68.868 -0.016 0.000 1.118 93 T HN 0.337 nan 8.240 nan 0.000 0.497 94 L N 2.625 123.851 121.223 0.005 0.000 1.989 94 L HA -0.071 4.268 4.340 -0.002 0.000 0.211 94 L C 2.716 179.642 176.870 0.093 0.000 1.071 94 L CA 2.709 57.572 54.840 0.038 0.000 0.749 94 L CB -1.126 40.948 42.059 0.025 0.000 0.890 94 L HN 0.797 nan 8.230 nan 0.000 0.431 95 V N -1.962 118.033 119.914 0.134 0.000 2.392 95 V HA -0.279 3.840 4.120 -0.002 0.000 0.249 95 V C 2.576 178.834 176.094 0.273 0.000 1.059 95 V CA 2.118 64.563 62.300 0.241 0.000 1.051 95 V CB -1.067 30.935 31.823 0.299 0.000 0.658 95 V HN 0.531 nan 8.190 nan 0.000 0.455 96 R N 0.394 121.018 120.500 0.208 0.000 2.073 96 R HA -0.074 4.264 4.340 -0.002 0.000 0.229 96 R C 2.436 178.779 176.300 0.070 0.000 1.120 96 R CA 1.537 57.677 56.100 0.066 0.000 0.967 96 R CB -0.405 30.061 30.300 0.276 0.000 0.862 96 R HN 0.637 nan 8.270 nan 0.000 0.436 97 E N 1.373 121.703 120.200 0.216 0.000 2.265 97 E HA -0.184 4.165 4.350 -0.002 0.000 0.196 97 E C 1.236 177.867 176.600 0.052 0.000 0.996 97 E CA 1.190 57.711 56.400 0.201 0.000 0.832 97 E CB 0.123 29.926 29.700 0.171 0.000 0.756 97 E HN 0.333 nan 8.360 nan 0.000 0.491 98 E N -0.824 119.396 120.200 0.034 0.000 2.285 98 E HA -0.087 4.262 4.350 -0.002 0.000 0.194 98 E C 1.672 178.244 176.600 -0.047 0.000 0.997 98 E CA 1.114 57.524 56.400 0.017 0.000 0.845 98 E CB 0.446 30.189 29.700 0.070 0.000 0.782 98 E HN 0.384 nan 8.360 nan 0.000 0.491 99 V N -1.728 118.090 119.914 -0.160 0.000 3.612 99 V HA 0.286 4.405 4.120 -0.002 0.000 0.268 99 V C 0.631 176.520 176.094 -0.340 0.000 1.365 99 V CA -0.348 61.784 62.300 -0.280 0.000 1.044 99 V CB -0.178 31.339 31.823 -0.509 0.000 0.820 99 V HN 0.106 nan 8.190 nan 0.000 0.444 100 I N -2.763 117.607 120.570 -0.333 0.000 3.074 100 I HA 0.748 4.917 4.170 -0.002 0.000 0.310 100 I C -1.628 174.300 176.117 -0.314 0.000 1.153 100 I CA -0.800 60.276 61.300 -0.374 0.000 0.993 100 I CB 2.252 39.930 38.000 -0.535 0.000 1.237 100 I HN -0.198 nan 8.210 nan 0.000 0.443 101 D N 2.110 122.319 120.400 -0.317 0.000 2.163 101 D HA 0.572 5.211 4.640 -0.002 0.000 0.248 101 D C -1.297 174.826 176.300 -0.294 0.000 1.035 101 D CA 0.271 54.154 54.000 -0.194 0.000 0.872 101 D CB 1.894 42.625 40.800 -0.116 0.000 1.183 101 D HN 0.296 nan 8.370 nan 0.000 0.445 102 F N 0.382 120.313 119.950 -0.031 0.000 2.546 102 F HA 0.263 4.789 4.527 -0.001 0.000 0.320 102 F C 1.053 176.861 175.800 0.013 0.000 1.076 102 F CA -0.776 57.221 58.000 -0.005 0.000 0.928 102 F CB 1.552 40.547 39.000 -0.007 0.000 1.189 102 F HN 0.151 nan 8.300 nan 0.000 0.465 103 S N 2.066 117.928 115.700 0.270 0.000 2.634 103 S HA 0.436 4.904 4.470 -0.002 0.000 0.261 103 S C -0.118 174.582 174.600 0.167 0.000 1.271 103 S CA -1.017 57.290 58.200 0.179 0.000 0.985 103 S CB 0.635 63.944 63.200 0.182 0.000 0.968 103 S HN 0.381 nan 8.310 nan 0.000 0.568 104 K N 1.783 122.250 120.400 0.111 0.000 2.276 104 K HA 0.288 4.607 4.320 -0.002 0.000 0.259 104 K C -2.350 174.300 176.600 0.083 0.000 1.001 104 K CA -1.890 54.437 56.287 0.067 0.000 0.927 104 K CB -0.448 32.078 32.500 0.045 0.000 0.969 104 K HN 0.540 nan 8.250 nan 0.000 0.490 105 P HA -0.034 nan 4.420 nan 0.000 0.265 105 P C 0.138 177.453 177.300 0.026 0.000 1.193 105 P CA 0.162 63.224 63.100 -0.063 0.000 0.765 105 P CB 0.103 31.701 31.700 -0.170 0.000 0.823 106 F N 1.145 121.144 119.950 0.081 0.000 2.749 106 F HA 0.499 5.025 4.527 -0.002 0.000 0.300 106 F C 0.567 176.436 175.800 0.116 0.000 1.103 106 F CA -0.397 57.674 58.000 0.119 0.000 1.342 106 F CB 0.213 39.325 39.000 0.186 0.000 1.098 106 F HN 0.112 nan 8.300 nan 0.000 0.586 107 M N 0.570 119.948 119.600 -0.370 0.000 2.365 107 M HA 0.434 4.913 4.480 -0.002 0.000 0.288 107 M C -1.509 174.510 176.300 -0.468 0.000 1.152 107 M CA -0.287 54.818 55.300 -0.326 0.000 0.948 107 M CB 2.113 34.529 32.600 -0.306 0.000 1.729 107 M HN -0.095 nan 8.290 nan 0.000 0.487 108 S N 4.890 120.377 115.700 -0.354 0.000 2.565 108 S HA 0.909 5.378 4.470 -0.002 0.000 0.290 108 S C -1.071 173.290 174.600 -0.398 0.000 1.150 108 S CA -0.775 57.213 58.200 -0.353 0.000 1.058 108 S CB 1.469 64.533 63.200 -0.226 0.000 1.032 108 S HN 0.568 nan 8.310 nan 0.000 0.510 109 L N -0.713 120.270 121.223 -0.400 0.000 2.892 109 L HA 1.030 5.369 4.340 -0.002 0.000 0.269 109 L C -0.405 176.290 176.870 -0.292 0.000 1.058 109 L CA -0.757 53.873 54.840 -0.350 0.000 0.923 109 L CB 0.797 42.588 42.059 -0.447 0.000 1.518 109 L HN 0.803 nan 8.230 nan 0.000 0.402 110 G N -0.362 108.290 108.800 -0.246 0.000 2.623 110 G HA2 0.589 4.548 3.960 -0.002 0.000 0.290 110 G HA3 0.589 4.548 3.960 -0.002 0.000 0.290 110 G C -1.328 173.423 174.900 -0.249 0.000 1.437 110 G CA -0.857 44.084 45.100 -0.265 0.000 0.798 110 G HN 0.680 nan 8.290 nan 0.000 0.488 111 I N 1.601 121.968 120.570 -0.339 0.000 2.710 111 I HA 0.309 4.478 4.170 -0.002 0.000 0.286 111 I C 0.898 176.892 176.117 -0.204 0.000 1.181 111 I CA 0.529 61.650 61.300 -0.298 0.000 1.430 111 I CB 0.912 38.626 38.000 -0.476 0.000 1.367 111 I HN 0.609 nan 8.210 nan 0.000 0.577 112 S N 6.133 121.761 115.700 -0.120 0.000 2.685 112 S HA 0.723 5.192 4.470 -0.002 0.000 0.282 112 S C -0.798 173.778 174.600 -0.040 0.000 1.159 112 S CA -0.994 57.167 58.200 -0.064 0.000 0.833 112 S CB 1.726 64.903 63.200 -0.038 0.000 1.151 112 S HN 0.386 nan 8.310 nan 0.000 0.485 113 I N 1.508 122.070 120.570 -0.013 0.000 2.354 113 I HA 0.428 4.597 4.170 -0.002 0.000 0.292 113 I C -0.276 175.853 176.117 0.020 0.000 0.989 113 I CA -0.473 60.822 61.300 -0.009 0.000 1.188 113 I CB 1.690 39.680 38.000 -0.017 0.000 1.342 113 I HN 0.630 nan 8.210 nan 0.000 0.457 114 M N 8.436 128.064 119.600 0.046 0.000 2.205 114 M HA 0.629 5.108 4.480 -0.002 0.000 0.344 114 M C -1.091 175.262 176.300 0.089 0.000 1.085 114 M CA -0.546 54.811 55.300 0.095 0.000 1.001 114 M CB 1.242 33.948 32.600 0.176 0.000 1.626 114 M HN 0.635 nan 8.290 nan 0.000 0.442 115 I N 0.979 121.592 120.570 0.072 0.000 3.002 115 I HA 0.587 4.756 4.170 -0.002 0.000 0.310 115 I C -1.077 175.083 176.117 0.072 0.000 1.087 115 I CA -1.141 60.196 61.300 0.062 0.000 1.017 115 I CB 1.992 40.012 38.000 0.033 0.000 1.226 115 I HN 0.689 nan 8.210 nan 0.000 0.443 116 K N 3.230 123.674 120.400 0.074 0.000 2.322 116 K HA 0.260 4.579 4.320 -0.002 0.000 0.283 116 K C -0.398 176.231 176.600 0.049 0.000 1.042 116 K CA -0.443 55.884 56.287 0.066 0.000 0.958 116 K CB 0.760 33.302 32.500 0.069 0.000 0.984 116 K HN 0.580 nan 8.250 nan 0.000 0.473 117 K N 2.150 122.575 120.400 0.042 0.000 2.511 117 K HA -0.044 4.275 4.320 -0.002 0.000 0.280 117 K C 0.771 177.389 176.600 0.030 0.000 1.008 117 K CA 1.124 57.431 56.287 0.034 0.000 1.050 117 K CB 0.429 32.947 32.500 0.031 0.000 0.889 117 K HN 1.005 nan 8.250 nan 0.000 0.484 118 G N 2.172 110.987 108.800 0.025 0.000 2.307 118 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.210 118 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.210 118 G C 0.187 175.100 174.900 0.020 0.000 1.005 118 G CA -0.295 44.818 45.100 0.022 0.000 0.634 118 G HN 0.561 nan 8.290 nan 0.000 0.496 119 T N 4.627 119.195 114.554 0.024 0.000 2.867 119 T HA 0.426 4.775 4.350 -0.002 0.000 0.297 119 T C -1.511 173.196 174.700 0.011 0.000 0.989 119 T CA 0.427 62.540 62.100 0.021 0.000 1.159 119 T CB 1.503 70.387 68.868 0.026 0.000 0.928 119 T HN 0.270 nan 8.240 nan 0.000 0.538 120 P HA 0.220 nan 4.420 nan 0.000 0.238 120 P C -0.786 176.507 177.300 -0.012 0.000 1.714 120 P CA -0.005 63.094 63.100 -0.002 0.000 0.908 120 P CB -0.249 31.450 31.700 -0.001 0.000 1.893 121 I N 0.866 121.428 120.570 -0.014 0.000 2.533 121 I HA 0.250 4.419 4.170 -0.002 0.000 0.290 121 I C 0.876 176.980 176.117 -0.021 0.000 1.056 121 I CA -0.646 60.635 61.300 -0.031 0.000 1.057 121 I CB 2.344 40.315 38.000 -0.049 0.000 1.240 121 I HN 0.027 nan 8.210 nan 0.000 0.423 122 E N 2.802 122.988 120.200 -0.023 0.000 2.641 122 E HA 0.150 4.499 4.350 -0.002 0.000 0.224 122 E C -0.114 176.479 176.600 -0.011 0.000 0.951 122 E CA -0.003 56.390 56.400 -0.012 0.000 1.102 122 E CB 1.158 30.854 29.700 -0.007 0.000 1.091 122 E HN 0.722 nan 8.360 nan 0.000 0.507 123 S N -1.433 114.253 115.700 -0.023 0.000 2.655 123 S HA 0.560 5.029 4.470 -0.002 0.000 0.266 123 S C 0.603 175.190 174.600 -0.022 0.000 1.149 123 S CA -0.332 57.864 58.200 -0.007 0.000 0.818 123 S CB 0.976 64.178 63.200 0.003 0.000 1.130 123 S HN -0.041 nan 8.310 nan 0.000 0.476 124 A N 0.507 123.350 122.820 0.038 0.000 1.930 124 A HA 0.234 4.553 4.320 -0.002 0.000 0.217 124 A C 2.268 179.858 177.584 0.010 0.000 1.175 124 A CA 2.168 54.249 52.037 0.072 0.000 0.627 124 A CB -1.955 17.241 19.000 0.326 0.000 0.815 124 A HN 1.402 nan 8.150 nan 0.000 0.443 125 E N 0.471 120.676 120.200 0.009 0.000 2.085 125 E HA -0.279 4.070 4.350 -0.002 0.000 0.194 125 E C 1.609 178.178 176.600 -0.052 0.000 0.994 125 E CA 1.715 58.099 56.400 -0.025 0.000 0.801 125 E CB -0.917 28.766 29.700 -0.027 0.000 0.743 125 E HN 0.654 nan 8.360 nan 0.000 0.453 126 D N -0.065 120.298 120.400 -0.062 0.000 2.097 126 D HA -0.093 4.546 4.640 -0.002 0.000 0.195 126 D C 1.947 178.170 176.300 -0.127 0.000 0.989 126 D CA 0.895 54.849 54.000 -0.076 0.000 0.827 126 D CB -0.303 40.459 40.800 -0.064 0.000 0.966 126 D HN 0.281 nan 8.370 nan 0.000 0.456 127 L N 1.196 122.287 121.223 -0.220 0.000 1.989 127 L HA -0.178 4.160 4.340 -0.002 0.000 0.211 127 L C 2.553 179.213 176.870 -0.352 0.000 1.071 127 L CA 1.703 56.274 54.840 -0.450 0.000 0.749 127 L CB -1.391 40.155 42.059 -0.855 0.000 0.890 127 L HN 0.092 nan 8.230 nan 0.000 0.431 128 S N -1.244 114.328 115.700 -0.214 0.000 2.419 128 S HA -0.229 4.240 4.470 -0.002 0.000 0.235 128 S C 1.859 176.447 174.600 -0.019 0.000 1.019 128 S CA 1.125 59.304 58.200 -0.035 0.000 0.982 128 S CB -0.474 62.743 63.200 0.030 0.000 0.789 128 S HN 0.454 nan 8.310 nan 0.000 0.490 129 K N 0.885 121.258 120.400 -0.045 0.000 2.459 129 K HA 0.087 4.406 4.320 -0.002 0.000 0.193 129 K C 0.588 177.167 176.600 -0.035 0.000 1.030 129 K CA 0.392 56.660 56.287 -0.031 0.000 1.026 129 K CB 0.073 32.554 32.500 -0.032 0.000 0.809 129 K HN 0.764 nan 8.250 nan 0.000 0.504 130 Q N -2.092 117.677 119.800 -0.052 0.000 2.615 130 Q HA 0.265 4.604 4.340 -0.002 0.000 0.298 130 Q C 0.181 176.121 176.000 -0.100 0.000 1.023 130 Q CA -0.853 54.918 55.803 -0.054 0.000 0.768 130 Q CB 1.163 29.876 28.738 -0.040 0.000 1.500 130 Q HN -0.039 nan 8.270 nan 0.000 0.441 131 T N -6.002 108.500 114.554 -0.087 0.000 3.009 131 T HA 0.273 4.622 4.350 -0.002 0.000 0.267 131 T C 1.523 176.202 174.700 -0.035 0.000 0.942 131 T CA 0.521 62.542 62.100 -0.132 0.000 0.883 131 T CB -0.239 68.593 68.868 -0.059 0.000 1.192 131 T HN 0.638 nan 8.240 nan 0.000 0.524 132 E N 2.041 122.235 120.200 -0.009 0.000 2.097 132 E HA 0.046 4.395 4.350 -0.002 0.000 0.196 132 E C 0.915 177.538 176.600 0.038 0.000 1.000 132 E CA 1.189 57.599 56.400 0.016 0.000 0.804 132 E CB -0.809 28.897 29.700 0.011 0.000 0.740 132 E HN 0.811 nan 8.360 nan 0.000 0.454 133 I N 0.819 121.414 120.570 0.040 0.000 2.307 133 I HA 0.512 4.681 4.170 -0.002 0.000 0.289 133 I C 0.493 176.682 176.117 0.121 0.000 1.021 133 I CA -0.827 60.518 61.300 0.074 0.000 1.224 133 I CB 1.507 39.536 38.000 0.050 0.000 1.376 133 I HN 0.381 nan 8.210 nan 0.000 0.470 134 A N 7.077 129.988 122.820 0.152 0.000 2.366 134 A HA 0.569 4.888 4.320 -0.002 0.000 0.249 134 A C -0.833 176.823 177.584 0.120 0.000 1.084 134 A CA 0.178 52.325 52.037 0.183 0.000 0.794 134 A CB 0.261 19.420 19.000 0.266 0.000 1.034 134 A HN 0.717 nan 8.150 nan 0.000 0.491 135 Y N -2.072 118.242 120.300 0.023 0.000 2.552 135 Y HA 0.729 5.278 4.550 -0.001 0.000 0.337 135 Y C -0.049 175.791 175.900 -0.099 0.000 1.094 135 Y CA -0.484 57.465 58.100 -0.251 0.000 1.028 135 Y CB 0.718 39.063 38.460 -0.193 0.000 1.321 135 Y HN 1.151 nan 8.280 nan 0.000 0.456 136 G N 0.257 109.048 108.800 -0.015 0.000 2.619 136 G HA2 0.647 4.606 3.960 -0.002 0.000 0.305 136 G HA3 0.647 4.606 3.960 -0.002 0.000 0.305 136 G C -1.258 173.800 174.900 0.262 0.000 1.330 136 G CA -0.376 44.737 45.100 0.022 0.000 0.789 136 G HN 1.229 nan 8.290 nan 0.000 0.487 137 T N -2.634 112.157 114.554 0.395 0.000 2.716 137 T HA 0.675 5.024 4.350 -0.002 0.000 0.286 137 T C -0.584 174.523 174.700 0.678 0.000 1.052 137 T CA -0.642 61.750 62.100 0.487 0.000 1.024 137 T CB 1.432 70.563 68.868 0.438 0.000 1.349 137 T HN 0.936 nan 8.240 nan 0.000 0.525 138 L N 1.383 122.926 121.223 0.533 0.000 2.467 138 L HA 0.285 4.624 4.340 -0.002 0.000 0.270 138 L C 1.361 178.435 176.870 0.340 0.000 1.205 138 L CA 0.404 55.501 54.840 0.428 0.000 0.828 138 L CB 0.011 42.259 42.059 0.314 0.000 1.101 138 L HN 0.803 nan 8.230 nan 0.000 0.479 139 D N 1.687 122.228 120.400 0.236 0.000 2.392 139 D HA 0.067 4.706 4.640 -0.002 0.000 0.228 139 D C 0.041 176.329 176.300 -0.020 0.000 1.003 139 D CA 1.143 55.178 54.000 0.058 0.000 0.917 139 D CB 0.258 41.097 40.800 0.064 0.000 0.890 139 D HN 0.712 nan 8.370 nan 0.000 0.532 140 S N -1.525 114.208 115.700 0.054 0.000 2.543 140 S HA 0.617 5.086 4.470 -0.002 0.000 0.274 140 S C 0.175 174.813 174.600 0.064 0.000 1.149 140 S CA -0.089 58.131 58.200 0.033 0.000 0.866 140 S CB 1.840 nan 63.200 nan 0.000 1.111 140 S HN 0.259 nan 8.310 nan 0.000 0.457 141 G N -0.437 108.390 108.800 0.044 0.000 2.353 141 G HA2 0.530 4.489 3.960 -0.002 0.000 0.615 141 G HA3 0.530 4.489 3.960 -0.002 0.000 0.615 141 G C 0.932 175.853 174.900 0.035 0.000 1.280 141 G CA 0.636 45.763 45.100 0.046 0.000 1.000 141 G HN 1.984 nan 8.290 nan 0.000 0.516 142 S N -1.212 114.498 115.700 0.016 0.000 2.365 142 S HA -0.070 4.399 4.470 -0.002 0.000 0.225 142 S C 2.319 176.930 174.600 0.018 0.000 1.039 142 S CA 3.241 61.438 58.200 -0.005 0.000 1.033 142 S CB -0.749 62.423 63.200 -0.047 0.000 0.887 142 S HN 1.469 nan 8.310 nan 0.000 0.447 143 T N 0.861 115.441 114.554 0.043 0.000 2.737 143 T HA -0.066 4.283 4.350 -0.002 0.000 0.265 143 T C 1.946 176.827 174.700 0.301 0.000 1.038 143 T CA 1.449 63.621 62.100 0.120 0.000 1.144 143 T CB -0.152 68.790 68.868 0.124 0.000 0.866 143 T HN 0.608 nan 8.240 nan 0.000 0.434 144 K N 0.701 121.246 120.400 0.243 0.000 2.057 144 K HA -0.125 4.194 4.320 -0.002 0.000 0.207 144 K C 2.296 178.914 176.600 0.030 0.000 1.049 144 K CA 1.091 57.524 56.287 0.243 0.000 0.931 144 K CB 0.042 32.629 32.500 0.145 0.000 0.714 144 K HN 0.085 nan 8.250 nan 0.000 0.440 145 E N 0.291 120.483 120.200 -0.014 0.000 2.110 145 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 145 E C 1.708 178.225 176.600 -0.138 0.000 0.988 145 E CA 0.898 57.233 56.400 -0.108 0.000 0.804 145 E CB -0.361 29.304 29.700 -0.059 0.000 0.745 145 E HN 0.335 nan 8.360 nan 0.000 0.458 146 F N 0.553 120.369 119.950 -0.223 0.000 2.065 146 F HA -0.247 4.279 4.527 -0.002 0.000 0.298 146 F C 2.069 177.621 175.800 -0.413 0.000 1.112 146 F CA 1.527 59.316 58.000 -0.352 0.000 1.212 146 F CB -0.520 38.186 39.000 -0.490 0.000 0.975 146 F HN -0.059 nan 8.300 nan 0.000 0.476 147 F N 0.132 119.962 119.950 -0.200 0.000 2.146 147 F HA -0.065 4.461 4.527 -0.002 0.000 0.298 147 F C 2.867 178.254 175.800 -0.689 0.000 1.096 147 F CA 1.811 59.659 58.000 -0.254 0.000 1.275 147 F CB -1.229 37.885 39.000 0.189 0.000 1.008 147 F HN -0.072 nan 8.300 nan 0.000 0.480 148 R N 0.866 120.754 120.500 -1.020 0.000 2.096 148 R HA -0.058 4.281 4.340 -0.002 0.000 0.235 148 R C 2.137 178.035 176.300 -0.670 0.000 1.127 148 R CA 1.878 57.069 56.100 -1.515 0.000 0.968 148 R CB -2.030 27.583 30.300 -1.145 0.000 0.861 148 R HN 0.385 nan 8.270 nan 0.000 0.440 149 R N 0.347 120.574 120.500 -0.456 0.000 2.254 149 R HA 0.277 4.616 4.340 -0.002 0.000 0.195 149 R C 1.673 177.812 176.300 -0.270 0.000 0.957 149 R CA 0.590 56.516 56.100 -0.291 0.000 1.024 149 R CB -0.954 nan 30.300 nan 0.000 0.952 149 R HN 0.567 nan 8.270 nan 0.000 0.484 150 S N 0.386 115.861 115.700 -0.375 0.000 2.558 150 S HA 0.353 4.822 4.470 -0.002 0.000 0.293 150 S C 1.420 175.949 174.600 -0.117 0.000 1.292 150 S CA 0.670 58.675 58.200 -0.324 0.000 1.063 150 S CB 0.939 63.867 63.200 -0.454 0.000 0.831 150 S HN 0.721 nan 8.310 nan 0.000 0.499 151 K N 4.699 125.048 120.400 -0.084 0.000 2.367 151 K HA 0.301 4.620 4.320 -0.002 0.000 0.194 151 K C 0.645 177.236 176.600 -0.015 0.000 1.027 151 K CA 0.132 56.400 56.287 -0.031 0.000 1.075 151 K CB -0.132 nan 32.500 nan 0.000 0.845 151 K HN 0.736 nan 8.250 nan 0.000 0.529 152 I N 1.889 122.451 120.570 -0.014 0.000 2.618 152 I HA 0.112 4.281 4.170 -0.002 0.000 0.284 152 I C 2.002 178.079 176.117 -0.067 0.000 1.146 152 I CA -0.106 61.158 61.300 -0.059 0.000 1.425 152 I CB 0.420 38.359 38.000 -0.101 0.000 1.383 152 I HN 0.326 nan 8.210 nan 0.000 0.562 153 A N 6.984 129.754 122.820 -0.083 0.000 1.884 153 A HA -0.160 4.159 4.320 -0.002 0.000 0.219 153 A C 2.204 179.766 177.584 -0.038 0.000 1.197 153 A CA 2.075 54.086 52.037 -0.043 0.000 0.637 153 A CB -0.690 18.282 19.000 -0.047 0.000 0.827 153 A HN 0.608 nan 8.150 nan 0.000 0.450 154 V N -1.073 118.743 119.914 -0.163 0.000 2.343 154 V HA -0.225 3.894 4.120 -0.002 0.000 0.247 154 V C 2.349 178.499 176.094 0.093 0.000 1.051 154 V CA 2.060 64.284 62.300 -0.127 0.000 1.036 154 V CB -1.012 30.628 31.823 -0.305 0.000 0.654 154 V HN 0.550 nan 8.190 nan 0.000 0.451 155 F N 0.604 120.667 119.950 0.188 0.000 2.259 155 F HA -0.049 4.477 4.527 -0.002 0.000 0.298 155 F C 2.218 178.236 175.800 0.363 0.000 1.088 155 F CA 1.162 59.353 58.000 0.318 0.000 1.358 155 F CB -0.977 38.056 39.000 0.055 0.000 1.040 155 F HN 0.278 nan 8.300 nan 0.000 0.505 156 D N 0.392 121.010 120.400 0.364 0.000 2.144 156 D HA -0.163 4.476 4.640 -0.002 0.000 0.200 156 D C 2.178 178.689 176.300 0.352 0.000 0.978 156 D CA 1.146 55.345 54.000 0.333 0.000 0.833 156 D CB -0.101 40.812 40.800 0.188 0.000 0.961 156 D HN 0.167 nan 8.370 nan 0.000 0.470 157 K N -0.546 120.019 120.400 0.274 0.000 2.057 157 K HA -0.092 4.227 4.320 -0.002 0.000 0.206 157 K C 2.206 178.997 176.600 0.317 0.000 1.050 157 K CA 0.928 57.356 56.287 0.234 0.000 0.935 157 K CB -0.060 32.535 32.500 0.159 0.000 0.715 157 K HN 0.186 nan 8.250 nan 0.000 0.439 158 M N -0.398 119.454 119.600 0.420 0.000 2.159 158 M HA -0.198 4.281 4.480 -0.002 0.000 0.263 158 M C 2.031 178.600 176.300 0.447 0.000 1.063 158 M CA 1.501 57.108 55.300 0.511 0.000 1.110 158 M CB -0.407 32.512 32.600 0.533 0.000 1.374 158 M HN 0.411 nan 8.290 nan 0.000 0.411 159 W N 1.271 122.750 121.300 0.298 0.000 2.354 159 W HA -0.203 4.456 4.660 -0.002 0.000 0.315 159 W C 1.768 178.380 176.519 0.155 0.000 1.206 159 W CA 1.865 59.349 57.345 0.231 0.000 1.290 159 W CB -0.354 29.270 29.460 0.273 0.000 1.152 159 W HN 0.163 nan 8.180 nan 0.000 0.489 160 T N 0.438 115.018 114.554 0.043 0.000 2.699 160 T HA -0.339 4.010 4.350 -0.002 0.000 0.268 160 T C 1.309 175.908 174.700 -0.168 0.000 1.036 160 T CA 2.112 64.146 62.100 -0.110 0.000 1.147 160 T CB -1.028 67.874 68.868 0.057 0.000 0.862 160 T HN 0.405 nan 8.240 nan 0.000 0.446 161 Y N 1.822 122.037 120.300 -0.141 0.000 2.109 161 Y HA -0.093 4.457 4.550 -0.001 0.000 0.285 161 Y C 2.326 178.025 175.900 -0.335 0.000 1.131 161 Y CA 1.276 59.258 58.100 -0.197 0.000 1.121 161 Y CB -0.547 37.822 38.460 -0.151 0.000 0.987 161 Y HN 0.088 nan 8.280 nan 0.000 0.495 162 M N 0.886 120.014 119.600 -0.785 0.000 2.108 162 M HA -0.213 4.266 4.480 -0.002 0.000 0.261 162 M C 2.289 178.155 176.300 -0.724 0.000 1.066 162 M CA 2.325 57.066 55.300 -0.930 0.000 1.107 162 M CB -0.531 31.767 32.600 -0.503 0.000 1.356 162 M HN 0.386 nan 8.290 nan 0.000 0.406 163 R N -0.543 119.512 120.500 -0.742 0.000 2.189 163 R HA -0.009 4.330 4.340 -0.002 0.000 0.223 163 R C 1.073 177.172 176.300 -0.335 0.000 1.092 163 R CA 1.538 57.283 56.100 -0.592 0.000 0.989 163 R CB -0.340 29.316 30.300 -1.073 0.000 0.876 163 R HN 0.141 nan 8.270 nan 0.000 0.457 164 S N -0.159 115.306 115.700 -0.392 0.000 2.603 164 S HA 0.350 4.819 4.470 -0.002 0.000 0.232 164 S C 0.223 174.645 174.600 -0.297 0.000 1.016 164 S CA -0.151 57.888 58.200 -0.269 0.000 0.976 164 S CB 1.163 64.241 63.200 -0.204 0.000 0.921 164 S HN 0.503 nan 8.310 nan 0.000 0.516 165 A N 2.220 124.746 122.820 -0.489 0.000 2.511 165 A HA 0.439 4.758 4.320 -0.002 0.000 0.242 165 A C 0.162 177.582 177.584 -0.272 0.000 1.069 165 A CA 0.349 52.095 52.037 -0.485 0.000 0.763 165 A CB 0.256 18.727 19.000 -0.881 0.000 1.001 165 A HN 0.176 nan 8.150 nan 0.000 0.498 166 E N 2.149 122.248 120.200 -0.169 0.000 2.256 166 E HA 0.471 4.820 4.350 -0.002 0.000 0.268 166 E C -2.301 174.258 176.600 -0.068 0.000 0.877 166 E CA -1.337 55.002 56.400 -0.102 0.000 0.757 166 E CB 1.400 31.057 29.700 -0.072 0.000 1.183 166 E HN 0.701 nan 8.360 nan 0.000 0.418 167 P HA 0.121 nan 4.420 nan 0.000 0.274 167 P C 0.027 177.271 177.300 -0.094 0.000 1.246 167 P CA -0.489 62.573 63.100 -0.064 0.000 0.795 167 P CB 0.590 32.260 31.700 -0.050 0.000 1.006 168 S N -0.212 115.442 115.700 -0.078 0.000 2.642 168 S HA -0.014 4.455 4.470 -0.002 0.000 0.308 168 S C 1.171 175.688 174.600 -0.138 0.000 1.255 168 S CA -0.139 58.009 58.200 -0.086 0.000 1.057 168 S CB -0.254 62.957 63.200 0.018 0.000 0.785 168 S HN 0.346 nan 8.310 nan 0.000 0.500 169 V N 3.811 123.548 119.914 -0.296 0.000 3.647 169 V HA 0.419 4.538 4.120 -0.002 0.000 0.279 169 V C 0.299 176.270 176.094 -0.205 0.000 1.314 169 V CA -0.113 62.051 62.300 -0.227 0.000 1.125 169 V CB -1.132 30.494 31.823 -0.328 0.000 0.907 169 V HN 0.655 nan 8.190 nan 0.000 0.434 170 F N 1.681 121.674 119.950 0.073 0.000 2.375 170 F HA 0.645 5.171 4.527 -0.002 0.000 0.333 170 F C 0.345 176.193 175.800 0.080 0.000 1.104 170 F CA -0.652 57.420 58.000 0.119 0.000 1.149 170 F CB 1.618 40.675 39.000 0.095 0.000 1.190 170 F HN 0.045 nan 8.300 nan 0.000 0.533 171 V N -0.277 119.823 119.914 0.310 0.000 2.815 171 V HA 0.769 4.888 4.120 -0.002 0.000 0.314 171 V C 0.486 176.675 176.094 0.159 0.000 1.064 171 V CA -0.774 61.613 62.300 0.145 0.000 0.952 171 V CB 1.138 32.969 31.823 0.014 0.000 1.020 171 V HN 0.864 nan 8.190 nan 0.000 0.439 172 R N 1.512 122.068 120.500 0.093 0.000 2.090 172 R HA 0.271 4.610 4.340 -0.002 0.000 0.228 172 R C 1.234 177.596 176.300 0.103 0.000 1.110 172 R CA 1.720 57.873 56.100 0.089 0.000 0.973 172 R CB -1.066 29.267 30.300 0.056 0.000 0.869 172 R HN 1.267 nan 8.270 nan 0.000 0.440 173 T N -5.562 109.046 114.554 0.089 0.000 2.901 173 T HA 0.376 4.725 4.350 -0.002 0.000 0.293 173 T C 0.916 175.688 174.700 0.120 0.000 1.084 173 T CA 0.190 62.355 62.100 0.109 0.000 1.008 173 T CB 1.839 70.755 68.868 0.080 0.000 1.170 173 T HN 0.036 nan 8.240 nan 0.000 0.509 174 T N 1.235 115.898 114.554 0.181 0.000 2.746 174 T HA -0.021 4.328 4.350 -0.002 0.000 0.267 174 T C 2.381 177.153 174.700 0.121 0.000 1.039 174 T CA 1.652 63.900 62.100 0.247 0.000 1.142 174 T CB -0.845 68.189 68.868 0.276 0.000 0.866 174 T HN 0.840 nan 8.240 nan 0.000 0.444 175 A N 1.452 124.327 122.820 0.092 0.000 1.940 175 A HA -0.154 4.165 4.320 -0.002 0.000 0.219 175 A C 2.199 179.774 177.584 -0.014 0.000 1.176 175 A CA 2.061 54.130 52.037 0.053 0.000 0.631 175 A CB -0.560 18.472 19.000 0.055 0.000 0.814 175 A HN 0.483 nan 8.150 nan 0.000 0.446 176 E N 0.148 120.322 120.200 -0.044 0.000 2.106 176 E HA -0.021 4.328 4.350 -0.002 0.000 0.192 176 E C 1.964 178.430 176.600 -0.223 0.000 0.984 176 E CA 1.585 57.925 56.400 -0.099 0.000 0.806 176 E CB -0.870 28.788 29.700 -0.071 0.000 0.750 176 E HN 0.370 nan 8.360 nan 0.000 0.458 177 G N 0.116 108.671 108.800 -0.409 0.000 2.418 177 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.217 177 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.217 177 G C 1.726 176.327 174.900 -0.497 0.000 1.158 177 G CA 1.021 45.544 45.100 -0.960 0.000 0.771 177 G HN 0.256 nan 8.290 nan 0.000 0.545 178 V N 1.458 121.250 119.914 -0.202 0.000 2.358 178 V HA -0.093 4.026 4.120 -0.002 0.000 0.246 178 V C 3.297 179.400 176.094 0.014 0.000 1.047 178 V CA 1.955 64.276 62.300 0.034 0.000 1.035 178 V CB -0.715 31.169 31.823 0.102 0.000 0.658 178 V HN 0.465 nan 8.190 nan 0.000 0.452 179 A N -0.124 122.677 122.820 -0.032 0.000 1.969 179 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 179 A C 2.388 179.945 177.584 -0.046 0.000 1.169 179 A CA 1.868 53.889 52.037 -0.027 0.000 0.635 179 A CB -0.516 18.463 19.000 -0.036 0.000 0.810 179 A HN 0.486 nan 8.150 nan 0.000 0.445 180 R N -0.528 119.908 120.500 -0.107 0.000 2.092 180 R HA -0.054 4.285 4.340 -0.002 0.000 0.231 180 R C 1.862 178.161 176.300 -0.000 0.000 1.119 180 R CA 1.486 57.480 56.100 -0.177 0.000 0.970 180 R CB -0.310 29.704 30.300 -0.476 0.000 0.864 180 R HN 0.289 nan 8.270 nan 0.000 0.440 181 V N 0.901 120.913 119.914 0.162 0.000 2.295 181 V HA -0.219 3.900 4.120 -0.002 0.000 0.246 181 V C 2.314 178.488 176.094 0.133 0.000 1.049 181 V CA 1.910 64.365 62.300 0.258 0.000 1.024 181 V CB -0.431 31.542 31.823 0.250 0.000 0.648 181 V HN 0.370 nan 8.190 nan 0.000 0.447 182 R N -0.050 120.499 120.500 0.082 0.000 2.148 182 R HA -0.059 4.280 4.340 -0.002 0.000 0.227 182 R C 1.658 177.980 176.300 0.036 0.000 1.103 182 R CA 0.803 56.935 56.100 0.054 0.000 0.983 182 R CB -0.061 30.263 30.300 0.039 0.000 0.874 182 R HN 0.335 nan 8.270 nan 0.000 0.451 183 K N -0.539 119.874 120.400 0.022 0.000 2.373 183 K HA 0.202 4.521 4.320 -0.002 0.000 0.202 183 K C 0.612 177.217 176.600 0.008 0.000 1.025 183 K CA 0.196 56.487 56.287 0.007 0.000 1.115 183 K CB 1.352 33.844 32.500 -0.013 0.000 0.858 183 K HN -0.088 nan 8.250 nan 0.000 0.525 184 S N 1.106 116.825 115.700 0.033 0.000 2.597 184 S HA 0.041 4.510 4.470 -0.002 0.000 0.224 184 S C 0.675 175.311 174.600 0.060 0.000 0.955 184 S CA 0.480 58.708 58.200 0.046 0.000 0.933 184 S CB 0.082 63.334 63.200 0.087 0.000 0.788 184 S HN 0.427 nan 8.310 nan 0.000 0.488 185 K N 0.714 121.143 120.400 0.049 0.000 3.156 185 K HA -0.141 4.178 4.320 -0.002 0.000 0.266 185 K C 1.120 177.752 176.600 0.052 0.000 0.966 185 K CA 1.263 57.576 56.287 0.043 0.000 0.719 185 K CB -2.949 29.570 32.500 0.031 0.000 1.333 185 K HN 1.469 nan 8.250 nan 0.000 0.468 186 G N -1.164 107.675 108.800 0.066 0.000 2.162 186 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.260 186 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.260 186 G C 0.785 175.731 174.900 0.077 0.000 0.976 186 G CA 0.831 45.970 45.100 0.064 0.000 0.655 186 G HN 1.015 nan 8.290 nan 0.000 0.533 187 K N -1.071 119.390 120.400 0.102 0.000 2.372 187 K HA 0.317 4.636 4.320 -0.002 0.000 0.200 187 K C -0.178 176.548 176.600 0.210 0.000 1.022 187 K CA -0.115 56.245 56.287 0.121 0.000 1.125 187 K CB 0.829 33.387 32.500 0.096 0.000 0.855 187 K HN 0.455 nan 8.250 nan 0.000 0.524 188 Y N 0.470 120.807 120.300 0.062 0.000 2.470 188 Y HA 0.452 5.001 4.550 -0.001 0.000 0.341 188 Y C -1.721 174.249 175.900 0.116 0.000 1.021 188 Y CA -1.140 57.012 58.100 0.087 0.000 1.025 188 Y CB 1.748 40.242 38.460 0.058 0.000 1.266 188 Y HN -0.033 nan 8.280 nan 0.000 0.448 189 A N 4.663 127.195 122.820 -0.480 0.000 2.365 189 A HA 0.663 4.982 4.320 -0.002 0.000 0.318 189 A C -2.505 174.817 177.584 -0.436 0.000 1.091 189 A CA -0.571 51.306 52.037 -0.266 0.000 0.763 189 A CB 0.971 19.898 19.000 -0.123 0.000 1.248 189 A HN 0.669 nan 8.150 nan 0.000 0.442 190 Y N 2.031 122.200 120.300 -0.218 0.000 2.341 190 Y HA 0.612 5.160 4.550 -0.002 0.000 0.338 190 Y C -1.091 174.830 175.900 0.036 0.000 0.965 190 Y CA -1.306 56.761 58.100 -0.054 0.000 1.108 190 Y CB 1.364 39.920 38.460 0.160 0.000 1.180 190 Y HN 0.568 nan 8.280 nan 0.000 0.458 191 L N 8.059 129.100 121.223 -0.304 0.000 2.260 191 L HA 0.556 4.895 4.340 -0.002 0.000 0.289 191 L C -0.469 176.064 176.870 -0.563 0.000 1.057 191 L CA -0.227 54.459 54.840 -0.257 0.000 0.811 191 L CB 0.436 42.505 42.059 0.016 0.000 1.184 191 L HN 0.689 nan 8.230 nan 0.000 0.429 192 L N -0.220 120.770 121.223 -0.389 0.000 2.654 192 L HA 0.618 4.957 4.340 -0.002 0.000 0.257 192 L C -0.905 175.893 176.870 -0.120 0.000 1.093 192 L CA -1.180 53.478 54.840 -0.303 0.000 0.903 192 L CB 1.683 43.565 42.059 -0.295 0.000 1.520 192 L HN 0.315 nan 8.230 nan 0.000 0.402 193 E N 0.767 120.938 120.200 -0.049 0.000 2.384 193 E HA 0.064 4.413 4.350 -0.002 0.000 0.266 193 E C 0.899 177.511 176.600 0.020 0.000 1.012 193 E CA 0.465 56.846 56.400 -0.032 0.000 0.901 193 E CB 1.272 30.982 29.700 0.015 0.000 0.967 193 E HN 0.733 nan 8.360 nan 0.000 0.435 194 S N 1.956 117.641 115.700 -0.024 0.000 2.387 194 S HA -0.268 4.201 4.470 -0.002 0.000 0.230 194 S C 1.941 176.606 174.600 0.108 0.000 1.035 194 S CA 1.888 60.097 58.200 0.014 0.000 1.014 194 S CB -0.818 62.353 63.200 -0.049 0.000 0.836 194 S HN 0.721 nan 8.310 nan 0.000 0.466 195 T N 0.118 114.749 114.554 0.129 0.000 2.708 195 T HA -0.095 4.254 4.350 -0.002 0.000 0.266 195 T C 1.743 176.771 174.700 0.546 0.000 1.037 195 T CA 1.537 63.829 62.100 0.319 0.000 1.146 195 T CB -0.613 68.472 68.868 0.362 0.000 0.865 195 T HN 0.349 nan 8.240 nan 0.000 0.435 196 M N 2.388 122.229 119.600 0.401 0.000 2.132 196 M HA 0.053 4.532 4.480 -0.002 0.000 0.263 196 M C 1.965 178.458 176.300 0.321 0.000 1.065 196 M CA 1.342 56.860 55.300 0.364 0.000 1.122 196 M CB -1.168 31.604 32.600 0.288 0.000 1.365 196 M HN 0.205 nan 8.290 nan 0.000 0.411 197 N N 0.790 119.639 118.700 0.249 0.000 2.043 197 N HA -0.221 4.518 4.740 -0.002 0.000 0.193 197 N C 1.510 177.149 175.510 0.216 0.000 1.037 197 N CA 2.129 55.297 53.050 0.197 0.000 0.851 197 N CB -0.403 38.163 38.487 0.131 0.000 1.027 197 N HN 0.724 nan 8.380 nan 0.000 0.422 198 E N -1.494 118.871 120.200 0.275 0.000 2.204 198 E HA -0.227 4.122 4.350 -0.002 0.000 0.194 198 E C 1.779 178.584 176.600 0.342 0.000 0.989 198 E CA 0.789 57.374 56.400 0.309 0.000 0.824 198 E CB -0.616 29.279 29.700 0.325 0.000 0.756 198 E HN 0.535 nan 8.360 nan 0.000 0.477 199 Y N 1.967 122.410 120.300 0.238 0.000 2.153 199 Y HA -0.118 4.431 4.550 -0.002 0.000 0.289 199 Y C 2.178 178.015 175.900 -0.104 0.000 1.127 199 Y CA 1.167 59.167 58.100 -0.168 0.000 1.131 199 Y CB -0.074 38.134 38.460 -0.421 0.000 0.995 199 Y HN -0.062 nan 8.280 nan 0.000 0.505 200 I N 0.900 121.453 120.570 -0.028 0.000 2.335 200 I HA -0.286 3.883 4.170 -0.002 0.000 0.251 200 I C 2.354 178.415 176.117 -0.094 0.000 1.129 200 I CA 1.735 62.987 61.300 -0.079 0.000 1.402 200 I CB -1.401 36.646 38.000 0.079 0.000 1.069 200 I HN 0.424 nan 8.210 nan 0.000 0.424 201 E N 0.637 120.825 120.200 -0.020 0.000 2.265 201 E HA -0.220 4.129 4.350 -0.002 0.000 0.196 201 E C 1.276 177.851 176.600 -0.042 0.000 0.996 201 E CA 0.889 57.293 56.400 0.007 0.000 0.832 201 E CB 0.251 29.997 29.700 0.076 0.000 0.756 201 E HN 0.435 nan 8.360 nan 0.000 0.491 202 Q N 0.305 120.014 119.800 -0.151 0.000 2.220 202 Q HA 0.155 4.494 4.340 -0.002 0.000 0.205 202 Q C -0.261 175.590 176.000 -0.249 0.000 0.865 202 Q CA 0.159 55.854 55.803 -0.181 0.000 0.960 202 Q CB 0.715 29.301 28.738 -0.253 0.000 1.097 202 Q HN 0.076 nan 8.270 nan 0.000 0.493 203 R N 0.553 120.902 120.500 -0.252 0.000 2.711 203 R HA 0.525 4.864 4.340 -0.002 0.000 0.284 203 R C 0.199 176.436 176.300 -0.105 0.000 0.968 203 R CA -0.449 55.519 56.100 -0.221 0.000 0.924 203 R CB 0.682 30.810 30.300 -0.287 0.000 1.162 203 R HN -0.040 nan 8.270 nan 0.000 0.465 204 K N 2.768 123.125 120.400 -0.072 0.000 2.414 204 K HA 0.134 4.453 4.320 -0.002 0.000 0.272 204 K C -1.511 175.074 176.600 -0.025 0.000 0.993 204 K CA -0.823 55.443 56.287 -0.036 0.000 0.964 204 K CB -0.589 31.897 32.500 -0.023 0.000 0.925 204 K HN 0.493 nan 8.250 nan 0.000 0.487 205 P HA 0.143 nan 4.420 nan 0.000 0.255 205 P C -0.743 176.556 177.300 -0.002 0.000 1.427 205 P CA -0.083 63.015 63.100 -0.004 0.000 0.863 205 P CB -1.244 30.458 31.700 0.003 0.000 1.444 206 c N 1.083 119.677 118.600 -0.010 0.000 4.167 206 c HA -0.124 4.445 4.570 -0.002 0.000 0.302 206 c C 1.093 175.189 174.090 0.011 0.000 1.384 206 c CA 0.967 57.294 56.329 -0.003 0.000 2.041 206 c CB -3.125 39.385 42.510 -0.000 0.000 1.303 206 c HN 0.530 nan 8.230 nan 0.000 0.718 207 D N -0.522 119.887 120.400 0.016 0.000 2.395 207 D HA 0.179 4.818 4.640 -0.002 0.000 0.213 207 D C 0.596 176.918 176.300 0.037 0.000 1.110 207 D CA 0.765 54.780 54.000 0.026 0.000 0.835 207 D CB 0.042 40.858 40.800 0.026 0.000 0.965 207 D HN 0.707 nan 8.370 nan 0.000 0.505 208 T N -2.849 111.729 114.554 0.040 0.000 2.926 208 T HA 0.702 5.051 4.350 -0.002 0.000 0.289 208 T C -0.322 174.412 174.700 0.055 0.000 1.054 208 T CA -0.990 61.143 62.100 0.056 0.000 1.015 208 T CB 2.463 71.374 68.868 0.072 0.000 1.167 208 T HN 0.093 nan 8.240 nan 0.000 0.526 209 M N 1.256 120.894 119.600 0.063 0.000 2.413 209 M HA 0.451 4.930 4.480 -0.002 0.000 0.287 209 M C -1.700 174.638 176.300 0.065 0.000 1.186 209 M CA -0.717 54.620 55.300 0.061 0.000 0.927 209 M CB 2.323 34.952 32.600 0.049 0.000 1.715 209 M HN 0.883 nan 8.290 nan 0.000 0.478 210 K N 4.080 124.521 120.400 0.070 0.000 2.258 210 K HA 0.598 4.917 4.320 -0.002 0.000 0.284 210 K C -1.265 175.361 176.600 0.045 0.000 1.051 210 K CA -0.546 55.779 56.287 0.064 0.000 0.923 210 K CB 0.882 33.431 32.500 0.081 0.000 1.046 210 K HN 0.551 nan 8.250 nan 0.000 0.474 211 V N 0.718 120.651 119.914 0.030 0.000 2.823 211 V HA 0.896 5.015 4.120 -0.002 0.000 0.312 211 V C 0.032 176.134 176.094 0.013 0.000 1.072 211 V CA 0.126 62.438 62.300 0.019 0.000 0.937 211 V CB 0.873 32.703 31.823 0.011 0.000 1.013 211 V HN 1.084 nan 8.190 nan 0.000 0.430 212 G N 1.861 110.668 108.800 0.012 0.000 2.787 212 G HA2 0.353 4.312 3.960 -0.002 0.000 0.685 212 G HA3 0.353 4.312 3.960 -0.002 0.000 0.685 212 G C 0.182 175.088 174.900 0.009 0.000 1.437 212 G CA -0.116 44.993 45.100 0.014 0.000 0.872 212 G HN 2.150 nan 8.290 nan 0.000 0.566 213 G N -0.079 108.727 108.800 0.011 0.000 2.562 213 G HA2 0.522 4.481 3.960 -0.002 0.000 0.275 213 G HA3 0.522 4.481 3.960 -0.002 0.000 0.275 213 G C 0.201 175.090 174.900 -0.018 0.000 1.196 213 G CA -0.233 44.865 45.100 -0.004 0.000 0.908 213 G HN 0.880 nan 8.290 nan 0.000 0.524 214 N N -0.448 118.220 118.700 -0.052 0.000 2.458 214 N HA 0.034 4.773 4.740 -0.002 0.000 0.258 214 N C 1.046 176.482 175.510 -0.125 0.000 1.219 214 N CA -0.532 52.453 53.050 -0.107 0.000 0.902 214 N CB 1.357 39.763 38.487 -0.135 0.000 1.076 214 N HN 0.127 nan 8.380 nan 0.000 0.455 215 L N 0.912 121.991 121.223 -0.241 0.000 2.341 215 L HA 0.065 4.404 4.340 -0.002 0.000 0.214 215 L C 0.743 177.329 176.870 -0.473 0.000 1.115 215 L CA 1.284 55.918 54.840 -0.344 0.000 0.820 215 L CB -0.849 40.797 42.059 -0.688 0.000 0.944 215 L HN 0.699 nan 8.230 nan 0.000 0.452 216 D N -2.954 117.132 120.400 -0.523 0.000 2.812 216 D HA 0.475 5.114 4.640 -0.002 0.000 0.318 216 D C -0.646 175.477 176.300 -0.295 0.000 1.234 216 D CA -0.486 53.257 54.000 -0.428 0.000 0.989 216 D CB 1.297 41.678 40.800 -0.699 0.000 1.442 216 D HN -0.120 nan 8.370 nan 0.000 0.537 217 S N -1.638 113.922 115.700 -0.235 0.000 2.540 217 S HA 0.783 5.252 4.470 -0.002 0.000 0.275 217 S C -0.724 173.749 174.600 -0.213 0.000 1.123 217 S CA -0.838 57.236 58.200 -0.210 0.000 0.907 217 S CB 2.360 65.465 63.200 -0.159 0.000 1.081 217 S HN 0.918 nan 8.310 nan 0.000 0.476 218 K N 0.524 120.777 120.400 -0.246 0.000 2.556 218 K HA 0.816 5.135 4.320 -0.002 0.000 0.289 218 K C -0.729 175.676 176.600 -0.325 0.000 1.040 218 K CA -1.124 55.009 56.287 -0.256 0.000 0.894 218 K CB 1.166 33.518 32.500 -0.247 0.000 1.547 218 K HN 0.992 nan 8.250 nan 0.000 0.417 219 G N 0.083 108.678 108.800 -0.340 0.000 2.690 219 G HA2 0.557 4.516 3.960 -0.002 0.000 0.293 219 G HA3 0.557 4.516 3.960 -0.002 0.000 0.293 219 G C -1.957 172.714 174.900 -0.383 0.000 1.399 219 G CA -0.586 44.262 45.100 -0.420 0.000 0.890 219 G HN 0.294 nan 8.290 nan 0.000 0.485 220 Y N -0.126 119.859 120.300 -0.526 0.000 2.310 220 Y HA 0.706 5.255 4.550 -0.001 0.000 0.326 220 Y C 0.912 176.446 175.900 -0.609 0.000 1.151 220 Y CA -0.982 56.749 58.100 -0.615 0.000 1.195 220 Y CB 1.984 39.883 38.460 -0.934 0.000 1.210 220 Y HN 0.726 nan 8.280 nan 0.000 0.483 221 G N 2.015 110.837 108.800 0.037 0.000 2.642 221 G HA2 0.640 4.599 3.960 -0.002 0.000 0.293 221 G HA3 0.640 4.599 3.960 -0.002 0.000 0.293 221 G C -1.438 173.845 174.900 0.638 0.000 1.341 221 G CA -0.967 44.344 45.100 0.352 0.000 0.916 221 G HN 0.526 nan 8.290 nan 0.000 0.474 222 I N 1.206 122.097 120.570 0.534 0.000 2.395 222 I HA 0.466 4.635 4.170 -0.002 0.000 0.289 222 I C 0.736 176.944 176.117 0.152 0.000 1.023 222 I CA -0.363 61.115 61.300 0.296 0.000 1.350 222 I CB 1.571 39.667 38.000 0.159 0.000 1.409 222 I HN 0.522 nan 8.210 nan 0.000 0.507 223 A N 4.856 127.653 122.820 -0.038 0.000 2.325 223 A HA 0.865 5.184 4.320 -0.002 0.000 0.333 223 A C -0.155 177.281 177.584 -0.247 0.000 1.155 223 A CA -0.400 51.434 52.037 -0.337 0.000 0.814 223 A CB 1.201 19.799 19.000 -0.671 0.000 1.206 223 A HN 0.729 nan 8.150 nan 0.000 0.482 224 T N -0.419 113.969 114.554 -0.276 0.000 2.896 224 T HA 0.736 5.085 4.350 -0.002 0.000 0.297 224 T C -3.190 171.370 174.700 -0.233 0.000 1.108 224 T CA -1.995 59.982 62.100 -0.206 0.000 1.004 224 T CB 1.507 70.289 68.868 -0.142 0.000 1.159 224 T HN 0.308 nan 8.240 nan 0.000 0.499 225 P HA 0.232 nan 4.420 nan 0.000 0.269 225 P C -0.341 176.859 177.300 -0.168 0.000 1.215 225 P CA -0.546 62.435 63.100 -0.199 0.000 0.780 225 P CB 0.391 31.995 31.700 -0.160 0.000 0.898 226 K N 1.502 121.801 120.400 -0.168 0.000 2.484 226 K HA 0.175 4.494 4.320 -0.002 0.000 0.280 226 K C 1.177 177.722 176.600 -0.091 0.000 1.013 226 K CA 1.281 57.494 56.287 -0.124 0.000 1.029 226 K CB -0.637 31.793 32.500 -0.117 0.000 0.902 226 K HN 0.825 nan 8.250 nan 0.000 0.481 227 G N 2.035 110.792 108.800 -0.072 0.000 2.148 227 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.254 227 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.254 227 G C 0.144 175.010 174.900 -0.056 0.000 0.981 227 G CA 0.495 45.562 45.100 -0.054 0.000 0.670 227 G HN 0.644 nan 8.290 nan 0.000 0.528 228 S N -0.401 115.256 115.700 -0.071 0.000 2.568 228 S HA 0.576 5.045 4.470 -0.002 0.000 0.282 228 S C 1.803 176.371 174.600 -0.054 0.000 1.338 228 S CA 0.996 59.152 58.200 -0.073 0.000 1.045 228 S CB 0.920 64.063 63.200 -0.096 0.000 0.873 228 S HN 1.585 nan 8.310 nan 0.000 0.516 229 S N 3.419 119.088 115.700 -0.052 0.000 2.603 229 S HA 0.259 4.728 4.470 -0.002 0.000 0.220 229 S C 1.402 175.985 174.600 -0.028 0.000 0.967 229 S CA 0.250 58.430 58.200 -0.034 0.000 0.920 229 S CB -0.418 nan 63.200 nan 0.000 0.773 229 S HN 0.739 nan 8.310 nan 0.000 0.529 230 L N -0.400 120.795 121.223 -0.047 0.000 2.515 230 L HA 0.173 4.512 4.340 -0.002 0.000 0.223 230 L C 2.646 179.515 176.870 -0.002 0.000 1.079 230 L CA 0.509 55.330 54.840 -0.031 0.000 0.857 230 L CB -0.442 41.555 42.059 -0.105 0.000 1.050 230 L HN 0.407 nan 8.230 nan 0.000 0.476 231 G N 1.148 109.935 108.800 -0.021 0.000 2.574 231 G HA2 -0.469 3.490 3.960 -0.002 0.000 0.220 231 G HA3 -0.469 3.490 3.960 -0.002 0.000 0.220 231 G C 1.470 176.380 174.900 0.016 0.000 1.173 231 G CA 1.609 46.704 45.100 -0.009 0.000 0.772 231 G HN 0.476 nan 8.290 nan 0.000 0.585 232 N N 1.214 119.924 118.700 0.016 0.000 2.043 232 N HA 0.067 4.806 4.740 -0.002 0.000 0.193 232 N C 2.654 178.185 175.510 0.036 0.000 1.037 232 N CA 2.742 55.806 53.050 0.024 0.000 0.851 232 N CB -0.878 nan 38.487 nan 0.000 1.027 232 N HN 0.706 nan 8.380 nan 0.000 0.422 233 A N -0.027 122.822 122.820 0.048 0.000 1.933 233 A HA 0.121 4.440 4.320 -0.002 0.000 0.218 233 A C 2.630 180.257 177.584 0.072 0.000 1.175 233 A CA 1.773 53.849 52.037 0.065 0.000 0.628 233 A CB -0.570 18.485 19.000 0.091 0.000 0.814 233 A HN 0.451 nan 8.150 nan 0.000 0.444 234 V N 0.793 120.755 119.914 0.081 0.000 2.343 234 V HA -0.264 3.854 4.120 -0.002 0.000 0.247 234 V C 2.448 178.579 176.094 0.061 0.000 1.051 234 V CA 2.336 64.685 62.300 0.083 0.000 1.036 234 V CB -1.067 30.804 31.823 0.081 0.000 0.654 234 V HN 0.763 nan 8.190 nan 0.000 0.451 235 N N 0.331 119.064 118.700 0.055 0.000 2.084 235 N HA -0.144 4.595 4.740 -0.002 0.000 0.190 235 N C 1.677 177.208 175.510 0.035 0.000 1.030 235 N CA 1.649 54.732 53.050 0.054 0.000 0.849 235 N CB -0.307 38.210 38.487 0.049 0.000 1.012 235 N HN 0.439 nan 8.380 nan 0.000 0.423 236 L N -0.305 120.932 121.223 0.025 0.000 2.083 236 L HA -0.086 4.253 4.340 -0.002 0.000 0.209 236 L C 2.439 179.294 176.870 -0.024 0.000 1.083 236 L CA 1.171 56.014 54.840 0.006 0.000 0.752 236 L CB -0.652 41.414 42.059 0.012 0.000 0.899 236 L HN 0.243 nan 8.230 nan 0.000 0.433 237 A N -0.229 122.578 122.820 -0.021 0.000 1.902 237 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 237 A C 2.356 179.883 177.584 -0.096 0.000 1.181 237 A CA 1.671 53.654 52.037 -0.091 0.000 0.623 237 A CB -0.762 18.223 19.000 -0.024 0.000 0.818 237 A HN 0.181 nan 8.150 nan 0.000 0.443 238 V N 0.330 120.236 119.914 -0.013 0.000 2.295 238 V HA -0.276 3.843 4.120 -0.002 0.000 0.246 238 V C 2.584 178.689 176.094 0.018 0.000 1.049 238 V CA 2.025 64.344 62.300 0.032 0.000 1.024 238 V CB -0.804 31.084 31.823 0.109 0.000 0.648 238 V HN 0.580 nan 8.190 nan 0.000 0.447 239 L N -0.243 120.985 121.223 0.008 0.000 2.042 239 L HA -0.239 4.100 4.340 -0.002 0.000 0.210 239 L C 2.593 179.446 176.870 -0.029 0.000 1.076 239 L CA 2.083 56.923 54.840 -0.000 0.000 0.749 239 L CB -0.699 41.360 42.059 -0.000 0.000 0.893 239 L HN 0.345 nan 8.230 nan 0.000 0.432 240 K N 0.752 121.108 120.400 -0.073 0.000 2.026 240 K HA -0.168 4.151 4.320 -0.002 0.000 0.208 240 K C 2.177 178.705 176.600 -0.120 0.000 1.048 240 K CA 1.235 57.453 56.287 -0.115 0.000 0.929 240 K CB -0.063 32.313 32.500 -0.207 0.000 0.713 240 K HN 0.209 nan 8.250 nan 0.000 0.439 241 L N 1.041 122.179 121.223 -0.142 0.000 2.083 241 L HA -0.191 4.148 4.340 -0.002 0.000 0.209 241 L C 2.532 179.393 176.870 -0.015 0.000 1.083 241 L CA 1.319 56.105 54.840 -0.090 0.000 0.752 241 L CB -0.613 41.398 42.059 -0.079 0.000 0.899 241 L HN 0.444 nan 8.230 nan 0.000 0.433 242 N N 0.271 118.975 118.700 0.006 0.000 2.106 242 N HA -0.205 4.534 4.740 -0.002 0.000 0.188 242 N C 1.667 177.186 175.510 0.015 0.000 1.029 242 N CA 1.230 54.300 53.050 0.033 0.000 0.848 242 N CB 0.127 38.640 38.487 0.044 0.000 1.007 242 N HN 0.403 nan 8.380 nan 0.000 0.423 243 E N 0.264 120.463 120.200 -0.001 0.000 2.204 243 E HA -0.150 4.199 4.350 -0.002 0.000 0.194 243 E C 1.721 178.321 176.600 -0.001 0.000 0.989 243 E CA 0.712 57.110 56.400 -0.003 0.000 0.824 243 E CB 0.053 29.748 29.700 -0.009 0.000 0.756 243 E HN 0.491 nan 8.360 nan 0.000 0.477 244 Q N -0.795 119.002 119.800 -0.005 0.000 2.435 244 Q HA 0.007 4.346 4.340 -0.002 0.000 0.207 244 Q C 1.119 177.128 176.000 0.014 0.000 0.956 244 Q CA 0.531 56.336 55.803 0.003 0.000 0.917 244 Q CB 0.566 29.305 28.738 0.000 0.000 0.997 244 Q HN 0.426 nan 8.270 nan 0.000 0.497 245 G N 0.637 109.449 108.800 0.019 0.000 2.176 245 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.253 245 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.253 245 G C 0.579 175.505 174.900 0.042 0.000 0.979 245 G CA 0.293 45.411 45.100 0.030 0.000 0.641 245 G HN 0.375 nan 8.290 nan 0.000 0.530 246 L N 0.480 121.725 121.223 0.037 0.000 2.046 246 L HA 0.085 4.424 4.340 -0.002 0.000 0.208 246 L C 2.825 179.730 176.870 0.059 0.000 1.077 246 L CA 2.530 57.394 54.840 0.040 0.000 0.747 246 L CB -0.808 41.266 42.059 0.024 0.000 0.896 246 L HN 0.485 nan 8.230 nan 0.000 0.432 247 L N -0.315 120.957 121.223 0.081 0.000 2.042 247 L HA -0.257 4.082 4.340 -0.002 0.000 0.210 247 L C 2.315 179.311 176.870 0.211 0.000 1.076 247 L CA 1.500 56.438 54.840 0.163 0.000 0.749 247 L CB -0.782 41.405 42.059 0.213 0.000 0.893 247 L HN 0.261 nan 8.230 nan 0.000 0.432 248 D N -0.018 120.465 120.400 0.139 0.000 2.144 248 D HA -0.176 4.463 4.640 -0.002 0.000 0.200 248 D C 2.119 178.503 176.300 0.140 0.000 0.978 248 D CA 1.036 55.109 54.000 0.122 0.000 0.833 248 D CB 0.011 40.853 40.800 0.069 0.000 0.961 248 D HN 0.240 nan 8.370 nan 0.000 0.470 249 K N 0.133 120.604 120.400 0.118 0.000 2.057 249 K HA -0.123 4.196 4.320 -0.002 0.000 0.207 249 K C 1.894 178.593 176.600 0.166 0.000 1.049 249 K CA 0.599 56.953 56.287 0.112 0.000 0.931 249 K CB 0.016 32.561 32.500 0.074 0.000 0.714 249 K HN -0.049 nan 8.250 nan 0.000 0.440 250 L N 1.446 122.789 121.223 0.200 0.000 2.056 250 L HA -0.106 4.233 4.340 -0.002 0.000 0.207 250 L C 2.272 179.523 176.870 0.635 0.000 1.078 250 L CA 1.661 56.690 54.840 0.316 0.000 0.749 250 L CB -0.771 41.276 42.059 -0.021 0.000 0.901 250 L HN 0.122 nan 8.230 nan 0.000 0.433 251 K N 0.187 120.932 120.400 0.575 0.000 2.002 251 K HA -0.226 4.093 4.320 -0.002 0.000 0.209 251 K C 1.994 178.862 176.600 0.448 0.000 1.048 251 K CA 1.904 58.439 56.287 0.413 0.000 0.930 251 K CB -0.453 32.087 32.500 0.066 0.000 0.714 251 K HN 0.273 nan 8.250 nan 0.000 0.438 252 N N 0.360 119.269 118.700 0.348 0.000 2.149 252 N HA -0.203 4.536 4.740 -0.002 0.000 0.188 252 N C 1.647 177.355 175.510 0.331 0.000 1.019 252 N CA 1.664 54.943 53.050 0.382 0.000 0.857 252 N CB -0.087 38.533 38.487 0.222 0.000 0.997 252 N HN 0.312 nan 8.380 nan 0.000 0.426 253 K N -0.712 119.818 120.400 0.217 0.000 2.002 253 K HA -0.155 4.164 4.320 -0.002 0.000 0.209 253 K C 1.505 178.031 176.600 -0.123 0.000 1.048 253 K CA 1.693 57.961 56.287 -0.031 0.000 0.930 253 K CB -0.322 32.056 32.500 -0.204 0.000 0.714 253 K HN 0.319 nan 8.250 nan 0.000 0.438 254 W N -0.722 120.792 121.300 0.356 0.000 2.584 254 W HA 0.003 4.662 4.660 -0.002 0.000 0.264 254 W C 1.969 178.610 176.519 0.204 0.000 1.264 254 W CA -0.267 57.235 57.345 0.262 0.000 1.306 254 W CB -0.019 29.581 29.460 0.234 0.000 1.110 254 W HN 0.236 nan 8.180 nan 0.000 0.606 255 W N -2.146 119.251 121.300 0.161 0.000 2.574 255 W HA -0.033 4.626 4.660 -0.002 0.000 0.282 255 W C 1.421 177.654 176.519 -0.476 0.000 1.197 255 W CA 0.910 58.173 57.345 -0.136 0.000 1.376 255 W CB -0.599 28.646 29.460 -0.359 0.000 1.091 255 W HN -0.061 nan 8.180 nan 0.000 0.569 256 Y N -0.088 120.403 120.300 0.319 0.000 2.472 256 Y HA 0.008 4.558 4.550 -0.001 0.000 0.288 256 Y C 2.094 178.040 175.900 0.077 0.000 1.154 256 Y CA 0.408 58.605 58.100 0.162 0.000 1.238 256 Y CB -1.005 37.541 38.460 0.143 0.000 1.287 256 Y HN -0.294 nan 8.280 nan 0.000 0.524 257 D N 0.717 121.230 120.400 0.190 0.000 2.149 257 D HA -0.130 4.509 4.640 -0.002 0.000 0.198 257 D C 1.142 177.444 176.300 0.003 0.000 0.990 257 D CA 1.489 55.528 54.000 0.064 0.000 0.839 257 D CB -0.153 40.645 40.800 -0.004 0.000 0.948 257 D HN 0.279 nan 8.370 nan 0.000 0.460 258 K N 0.182 120.567 120.400 -0.025 0.000 2.410 258 K HA 0.231 4.550 4.320 -0.002 0.000 0.200 258 K C 0.924 177.511 176.600 -0.021 0.000 1.023 258 K CA -0.298 55.961 56.287 -0.047 0.000 1.149 258 K CB 0.978 33.420 32.500 -0.097 0.000 0.859 258 K HN -0.015 nan 8.250 nan 0.000 0.514 259 G N 0.863 109.658 108.800 -0.009 0.000 2.636 259 G HA2 -0.030 3.928 3.960 -0.002 0.000 0.246 259 G HA3 -0.030 3.928 3.960 -0.002 0.000 0.246 259 G C 0.052 174.935 174.900 -0.029 0.000 1.216 259 G CA -0.275 44.799 45.100 -0.044 0.000 0.854 259 G HN 0.252 nan 8.290 nan 0.000 0.572 260 E N -1.050 119.120 120.200 -0.051 0.000 2.572 260 E HA 0.136 4.485 4.350 -0.002 0.000 0.220 260 E C 0.182 176.773 176.600 -0.014 0.000 0.945 260 E CA -0.268 56.113 56.400 -0.032 0.000 1.070 260 E CB 0.692 30.362 29.700 -0.049 0.000 1.090 260 E HN 0.390 nan 8.360 nan 0.000 0.506 261 c N 0.000 118.597 118.600 -0.006 0.000 2.653 261 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 261 c CA 0.000 56.336 56.329 0.012 0.000 1.963 261 c CB 0.000 42.515 42.510 0.008 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568