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 3cix_1_A DATA FIRST_RESID 2 DATA SEQUENCE TGREILEKLE RREFTREVLK EALSINDRGF NEALFKLADE IRRKYVGDEV DATA SEQUENCE HIRAIIEFSN VCRKNCLYCG LRRDNKNLKR YRMTPEEIVE RARLAVQFGA DATA SEQUENCE KTIVLQSGED PYYMPDVISD IVKEIKKMGV AVTLSLGEWP REYYEKWKEA DATA SEQUENCE GADRYLLRHE TANPVLHRKL RPDTSFENRL NXLLTLKELG YETGAGSMVG DATA SEQUENCE LPGQTIDDLV DDLLFLKEHD FDMVGIGPFI PHPDTPLANE KKGDFTLTLK DATA SEQUENCE MVALTRILLP DSNIPATTAM GTIVPGGREI TLRCGANVIM PNWTPSPYRQ DATA SEQUENCE LYQLYPGKIC VFEKDTACIP CVMKMIELLG RKPGRDWGGR KRVFET 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.676 174.700 -0.040 0.000 1.109 2 T CA 0.000 62.079 62.100 -0.036 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 3 G N 0.458 109.227 108.800 -0.052 0.000 2.476 3 G HA2 0.079 4.039 3.960 0.001 0.000 0.218 3 G HA3 0.079 4.039 3.960 0.001 0.000 0.218 3 G C 1.932 176.965 174.900 0.221 0.000 1.164 3 G CA 2.560 47.680 45.100 0.033 0.000 0.768 3 G HN 1.476 nan 8.290 nan 0.000 0.560 4 R N 0.074 120.654 120.500 0.132 0.000 2.105 4 R HA -0.025 4.316 4.340 0.001 0.000 0.239 4 R C 2.390 178.743 176.300 0.088 0.000 1.135 4 R CA 2.221 58.384 56.100 0.105 0.000 0.967 4 R CB -1.395 28.941 30.300 0.060 0.000 0.861 4 R HN 0.494 nan 8.270 nan 0.000 0.442 5 E N 0.208 120.446 120.200 0.064 0.000 2.106 5 E HA -0.028 4.323 4.350 0.001 0.000 0.192 5 E C 2.149 178.789 176.600 0.066 0.000 0.984 5 E CA 1.129 57.557 56.400 0.047 0.000 0.806 5 E CB -0.362 29.351 29.700 0.022 0.000 0.750 5 E HN 0.729 nan 8.360 nan 0.000 0.458 6 I N 0.349 120.977 120.570 0.096 0.000 2.226 6 I HA -0.226 3.944 4.170 0.001 0.000 0.245 6 I C 2.648 178.878 176.117 0.189 0.000 1.100 6 I CA 1.323 62.707 61.300 0.140 0.000 1.374 6 I CB -0.296 37.787 38.000 0.138 0.000 1.057 6 I HN 0.239 nan 8.210 nan 0.000 0.413 7 L N 0.644 122.002 121.223 0.225 0.000 2.042 7 L HA -0.238 4.103 4.340 0.001 0.000 0.210 7 L C 3.155 180.069 176.870 0.073 0.000 1.076 7 L CA 1.922 56.834 54.840 0.120 0.000 0.749 7 L CB -1.270 40.823 42.059 0.057 0.000 0.893 7 L HN 0.366 nan 8.230 nan 0.000 0.432 8 E N 0.995 121.232 120.200 0.062 0.000 2.077 8 E HA -0.263 4.087 4.350 0.001 0.000 0.193 8 E C 2.118 178.727 176.600 0.016 0.000 0.989 8 E CA 1.735 58.154 56.400 0.032 0.000 0.800 8 E CB -0.536 29.179 29.700 0.025 0.000 0.746 8 E HN 0.543 nan 8.360 nan 0.000 0.452 9 K N -0.400 120.015 120.400 0.025 0.000 2.057 9 K HA 0.092 4.412 4.320 0.001 0.000 0.206 9 K C 2.417 178.998 176.600 -0.033 0.000 1.050 9 K CA 1.172 57.454 56.287 -0.009 0.000 0.935 9 K CB -0.222 32.285 32.500 0.010 0.000 0.715 9 K HN 0.312 nan 8.250 nan 0.000 0.439 10 L N 1.166 122.429 121.223 0.067 0.000 2.046 10 L HA -0.206 4.134 4.340 0.001 0.000 0.208 10 L C 2.201 179.123 176.870 0.087 0.000 1.077 10 L CA 1.393 56.332 54.840 0.164 0.000 0.747 10 L CB -0.397 41.802 42.059 0.234 0.000 0.896 10 L HN 0.230 nan 8.230 nan 0.000 0.432 11 E N -0.002 120.226 120.200 0.048 0.000 2.153 11 E HA -0.186 4.164 4.350 0.001 0.000 0.194 11 E C 1.985 178.575 176.600 -0.016 0.000 0.988 11 E CA 0.862 57.282 56.400 0.033 0.000 0.811 11 E CB 0.006 29.723 29.700 0.029 0.000 0.746 11 E HN 0.437 nan 8.360 nan 0.000 0.466 12 R N 0.297 120.755 120.500 -0.070 0.000 2.320 12 R HA 0.169 4.509 4.340 0.001 0.000 0.211 12 R C -0.013 176.145 176.300 -0.237 0.000 0.931 12 R CA -0.026 56.009 56.100 -0.107 0.000 1.071 12 R CB 0.148 30.397 30.300 -0.084 0.000 1.025 12 R HN 0.058 nan 8.270 nan 0.000 0.495 13 R N -0.446 119.795 120.500 -0.432 0.000 3.422 13 R HA -0.163 4.177 4.340 0.001 0.000 0.267 13 R C -0.393 175.272 176.300 -1.058 0.000 1.074 13 R CA 0.982 56.429 56.100 -1.088 0.000 0.718 13 R CB -2.349 27.625 30.300 -0.543 0.000 1.157 13 R HN 0.480 nan 8.270 nan 0.000 0.440 14 E N 1.218 121.005 120.200 -0.689 0.000 1.932 14 E HA 0.302 4.652 4.350 0.001 0.000 0.259 14 E C -0.233 176.229 176.600 -0.229 0.000 1.099 14 E CA -0.288 55.899 56.400 -0.355 0.000 0.970 14 E CB -0.448 29.154 29.700 -0.164 0.000 1.143 14 E HN 0.376 nan 8.360 nan 0.000 0.441 15 F N 2.075 122.035 119.950 0.017 0.000 2.660 15 F HA 0.166 4.694 4.527 0.001 0.000 0.342 15 F C 1.476 177.286 175.800 0.018 0.000 1.195 15 F CA -0.545 57.466 58.000 0.019 0.000 1.300 15 F CB 0.506 39.516 39.000 0.016 0.000 1.616 15 F HN 0.397 nan 8.300 nan 0.000 0.592 16 T N -2.944 111.707 114.554 0.162 0.000 2.882 16 T HA 0.168 4.519 4.350 0.001 0.000 0.287 16 T C 1.477 176.236 174.700 0.098 0.000 1.014 16 T CA -0.811 61.349 62.100 0.101 0.000 1.049 16 T CB 1.657 70.558 68.868 0.055 0.000 1.001 16 T HN 0.549 nan 8.240 nan 0.000 0.525 17 R N 0.655 121.197 120.500 0.070 0.000 2.119 17 R HA -0.200 4.141 4.340 0.001 0.000 0.246 17 R C 1.794 178.122 176.300 0.047 0.000 1.146 17 R CA 2.151 58.284 56.100 0.056 0.000 0.962 17 R CB -0.387 29.937 30.300 0.040 0.000 0.863 17 R HN 0.792 nan 8.270 nan 0.000 0.442 18 E N -0.075 120.149 120.200 0.040 0.000 2.051 18 E HA -0.131 4.219 4.350 0.001 0.000 0.192 18 E C 1.990 178.610 176.600 0.034 0.000 0.991 18 E CA 1.415 57.831 56.400 0.027 0.000 0.799 18 E CB -0.232 29.480 29.700 0.019 0.000 0.748 18 E HN 0.142 nan 8.360 nan 0.000 0.449 19 V N 0.788 120.735 119.914 0.056 0.000 2.343 19 V HA -0.232 3.889 4.120 0.001 0.000 0.247 19 V C 2.223 178.371 176.094 0.091 0.000 1.051 19 V CA 1.505 63.851 62.300 0.076 0.000 1.036 19 V CB -0.484 31.404 31.823 0.108 0.000 0.654 19 V HN 0.235 nan 8.190 nan 0.000 0.451 20 L N -0.261 121.021 121.223 0.099 0.000 2.056 20 L HA -0.197 4.143 4.340 0.001 0.000 0.207 20 L C 2.561 179.465 176.870 0.057 0.000 1.078 20 L CA 1.867 56.759 54.840 0.087 0.000 0.749 20 L CB -0.647 41.458 42.059 0.077 0.000 0.901 20 L HN 0.307 nan 8.230 nan 0.000 0.433 21 K N 0.063 120.485 120.400 0.038 0.000 2.026 21 K HA -0.201 4.120 4.320 0.001 0.000 0.208 21 K C 2.141 178.737 176.600 -0.006 0.000 1.048 21 K CA 1.278 57.575 56.287 0.016 0.000 0.929 21 K CB 0.092 32.598 32.500 0.009 0.000 0.713 21 K HN 0.125 nan 8.250 nan 0.000 0.439 22 E N 0.438 120.627 120.200 -0.019 0.000 2.058 22 E HA -0.182 4.169 4.350 0.001 0.000 0.194 22 E C 1.953 178.476 176.600 -0.129 0.000 0.997 22 E CA 1.262 57.615 56.400 -0.077 0.000 0.801 22 E CB -0.383 29.269 29.700 -0.081 0.000 0.746 22 E HN 0.438 nan 8.360 nan 0.000 0.450 23 A N 1.022 123.824 122.820 -0.029 0.000 1.892 23 A HA -0.185 4.135 4.320 0.001 0.000 0.218 23 A C 2.385 180.024 177.584 0.093 0.000 1.188 23 A CA 1.482 53.575 52.037 0.095 0.000 0.631 23 A CB -0.771 18.380 19.000 0.251 0.000 0.822 23 A HN 0.236 nan 8.150 nan 0.000 0.447 24 L N -0.710 120.545 121.223 0.054 0.000 2.313 24 L HA -0.059 4.282 4.340 0.001 0.000 0.214 24 L C 2.517 179.394 176.870 0.012 0.000 1.119 24 L CA 1.052 55.921 54.840 0.049 0.000 0.809 24 L CB -0.094 41.990 42.059 0.041 0.000 0.933 24 L HN 0.319 nan 8.230 nan 0.000 0.449 25 S N -0.540 115.141 115.700 -0.033 0.000 2.421 25 S HA 0.179 4.649 4.470 0.001 0.000 0.224 25 S C 0.975 175.524 174.600 -0.085 0.000 1.035 25 S CA -0.106 58.064 58.200 -0.049 0.000 0.953 25 S CB 0.091 63.258 63.200 -0.054 0.000 0.810 25 S HN 0.122 nan 8.310 nan 0.000 0.497 26 I N 3.617 124.079 120.570 -0.180 0.000 2.668 26 I HA -0.012 4.158 4.170 0.001 0.000 0.285 26 I C 0.534 176.595 176.117 -0.094 0.000 1.168 26 I CA 0.071 61.225 61.300 -0.245 0.000 1.424 26 I CB 0.286 37.896 38.000 -0.650 0.000 1.377 26 I HN 0.148 nan 8.210 nan 0.000 0.560 27 N N 3.972 122.648 118.700 -0.039 0.000 2.187 27 N HA 0.033 4.774 4.740 0.001 0.000 0.212 27 N C -0.180 175.360 175.510 0.051 0.000 1.152 27 N CA -0.106 52.960 53.050 0.028 0.000 0.872 27 N CB -0.005 38.497 38.487 0.025 0.000 1.025 27 N HN 0.609 nan 8.380 nan 0.000 0.514 28 D N 0.881 121.309 120.400 0.047 0.000 2.450 28 D HA 0.005 4.645 4.640 0.001 0.000 0.247 28 D C 1.470 177.833 176.300 0.106 0.000 1.162 28 D CA 0.008 54.051 54.000 0.072 0.000 0.879 28 D CB 1.077 41.918 40.800 0.069 0.000 1.163 28 D HN -0.010 nan 8.370 nan 0.000 0.472 29 R N 2.793 123.339 120.500 0.077 0.000 2.083 29 R HA -0.137 4.204 4.340 0.001 0.000 0.237 29 R C 2.101 178.429 176.300 0.047 0.000 1.137 29 R CA 1.831 57.972 56.100 0.068 0.000 0.951 29 R CB -0.520 29.820 30.300 0.065 0.000 0.851 29 R HN 0.661 nan 8.270 nan 0.000 0.434 30 G N 0.255 109.088 108.800 0.054 0.000 2.476 30 G HA2 -0.343 3.618 3.960 0.001 0.000 0.218 30 G HA3 -0.343 3.618 3.960 0.001 0.000 0.218 30 G C 1.263 176.172 174.900 0.014 0.000 1.164 30 G CA 0.877 45.999 45.100 0.037 0.000 0.768 30 G HN 0.436 nan 8.290 nan 0.000 0.560 31 F N 2.270 122.179 119.950 -0.067 0.000 2.102 31 F HA -0.100 4.427 4.527 0.001 0.000 0.298 31 F C 2.463 178.148 175.800 -0.191 0.000 1.105 31 F CA 1.844 59.785 58.000 -0.097 0.000 1.239 31 F CB -0.266 38.686 39.000 -0.080 0.000 0.991 31 F HN 0.053 nan 8.300 nan 0.000 0.474 32 N N 0.850 119.426 118.700 -0.207 0.000 2.069 32 N HA -0.186 4.554 4.740 0.001 0.000 0.191 32 N C 1.784 176.766 175.510 -0.881 0.000 1.031 32 N CA 1.872 54.569 53.050 -0.587 0.000 0.852 32 N CB -0.595 37.715 38.487 -0.295 0.000 1.018 32 N HN 0.513 nan 8.380 nan 0.000 0.423 33 E N 0.470 120.457 120.200 -0.355 0.000 2.110 33 E HA -0.078 4.273 4.350 0.001 0.000 0.193 33 E C 1.871 178.368 176.600 -0.173 0.000 0.988 33 E CA 1.009 57.335 56.400 -0.123 0.000 0.804 33 E CB -0.075 29.635 29.700 0.016 0.000 0.745 33 E HN 0.368 nan 8.360 nan 0.000 0.458 34 A N 1.243 123.901 122.820 -0.270 0.000 1.898 34 A HA -0.143 4.177 4.320 0.001 0.000 0.216 34 A C 2.161 179.552 177.584 -0.321 0.000 1.181 34 A CA 0.838 52.729 52.037 -0.243 0.000 0.620 34 A CB -0.486 18.374 19.000 -0.234 0.000 0.819 34 A HN 0.208 nan 8.150 nan 0.000 0.442 35 L N -1.097 119.768 121.223 -0.597 0.000 2.012 35 L HA -0.129 4.211 4.340 0.001 0.000 0.210 35 L C 2.163 178.899 176.870 -0.224 0.000 1.073 35 L CA 2.051 56.575 54.840 -0.528 0.000 0.748 35 L CB -0.745 40.840 42.059 -0.790 0.000 0.891 35 L HN 0.351 nan 8.230 nan 0.000 0.431 36 F N -0.105 119.768 119.950 -0.128 0.000 2.134 36 F HA -0.174 4.353 4.527 0.001 0.000 0.299 36 F C 2.866 178.637 175.800 -0.047 0.000 1.097 36 F CA 1.360 59.319 58.000 -0.069 0.000 1.264 36 F CB -1.712 37.260 39.000 -0.046 0.000 1.001 36 F HN 0.033 nan 8.300 nan 0.000 0.479 37 K N 0.670 121.138 120.400 0.114 0.000 2.057 37 K HA -0.154 4.167 4.320 0.001 0.000 0.207 37 K C 2.188 178.814 176.600 0.043 0.000 1.049 37 K CA 1.144 57.468 56.287 0.062 0.000 0.931 37 K CB -1.103 31.411 32.500 0.025 0.000 0.714 37 K HN 0.296 nan 8.250 nan 0.000 0.440 38 L N 0.675 121.905 121.223 0.012 0.000 2.017 38 L HA 0.095 4.436 4.340 0.001 0.000 0.208 38 L C 2.446 179.346 176.870 0.050 0.000 1.073 38 L CA 2.511 57.364 54.840 0.021 0.000 0.745 38 L CB -1.176 40.878 42.059 -0.008 0.000 0.894 38 L HN 0.334 nan 8.230 nan 0.000 0.432 39 A N -0.995 121.860 122.820 0.058 0.000 1.902 39 A HA -0.249 4.072 4.320 0.001 0.000 0.217 39 A C 2.105 179.729 177.584 0.068 0.000 1.181 39 A CA 1.754 53.831 52.037 0.066 0.000 0.623 39 A CB -0.966 18.085 19.000 0.086 0.000 0.818 39 A HN 0.554 nan 8.150 nan 0.000 0.443 40 D N -0.635 119.809 120.400 0.073 0.000 2.117 40 D HA -0.169 4.472 4.640 0.001 0.000 0.197 40 D C 1.926 178.264 176.300 0.063 0.000 0.987 40 D CA 1.632 55.668 54.000 0.060 0.000 0.829 40 D CB -0.093 40.742 40.800 0.058 0.000 0.961 40 D HN 0.463 nan 8.370 nan 0.000 0.460 41 E N -0.231 120.008 120.200 0.065 0.000 2.072 41 E HA -0.038 4.313 4.350 0.001 0.000 0.191 41 E C 2.237 178.898 176.600 0.102 0.000 0.985 41 E CA 0.688 57.129 56.400 0.069 0.000 0.801 41 E CB -0.242 29.493 29.700 0.058 0.000 0.750 41 E HN 0.377 nan 8.360 nan 0.000 0.452 42 I N 0.554 121.198 120.570 0.123 0.000 2.208 42 I HA -0.283 3.887 4.170 0.001 0.000 0.245 42 I C 2.681 178.928 176.117 0.217 0.000 1.097 42 I CA 0.998 62.418 61.300 0.199 0.000 1.363 42 I CB -0.356 37.721 38.000 0.128 0.000 1.051 42 I HN 0.132 nan 8.210 nan 0.000 0.413 43 R N 1.627 122.202 120.500 0.124 0.000 2.080 43 R HA -0.203 4.138 4.340 0.001 0.000 0.236 43 R C 2.329 178.699 176.300 0.117 0.000 1.137 43 R CA 1.829 57.994 56.100 0.108 0.000 0.943 43 R CB -0.609 29.731 30.300 0.067 0.000 0.846 43 R HN 0.292 nan 8.270 nan 0.000 0.431 44 R N 0.668 121.221 120.500 0.089 0.000 2.091 44 R HA -0.113 4.228 4.340 0.001 0.000 0.238 44 R C 2.287 178.625 176.300 0.063 0.000 1.136 44 R CA 1.890 58.028 56.100 0.063 0.000 0.959 44 R CB -0.039 30.287 30.300 0.043 0.000 0.856 44 R HN 0.219 nan 8.270 nan 0.000 0.437 45 K N -1.069 119.380 120.400 0.082 0.000 2.097 45 K HA -0.153 4.167 4.320 0.001 0.000 0.205 45 K C 1.859 178.425 176.600 -0.056 0.000 1.050 45 K CA 1.505 57.794 56.287 0.002 0.000 0.938 45 K CB -0.054 32.438 32.500 -0.013 0.000 0.718 45 K HN 0.263 nan 8.250 nan 0.000 0.442 46 Y N -0.488 119.823 120.300 0.019 0.000 2.389 46 Y HA -0.078 4.473 4.550 0.001 0.000 0.292 46 Y C 1.997 177.908 175.900 0.018 0.000 1.117 46 Y CA 0.489 58.597 58.100 0.014 0.000 1.195 46 Y CB 0.493 38.964 38.460 0.017 0.000 1.076 46 Y HN -0.123 nan 8.280 nan 0.000 0.548 47 V N -3.476 116.550 119.914 0.186 0.000 3.477 47 V HA 0.691 4.812 4.120 0.001 0.000 0.297 47 V C 0.886 177.036 176.094 0.094 0.000 1.433 47 V CA 0.146 62.527 62.300 0.135 0.000 1.052 47 V CB -0.226 31.680 31.823 0.138 0.000 0.895 47 V HN 0.400 nan 8.190 nan 0.000 0.438 48 G N 1.333 110.175 108.800 0.069 0.000 2.698 48 G HA2 -0.246 3.714 3.960 0.001 0.000 0.233 48 G HA3 -0.246 3.714 3.960 0.001 0.000 0.233 48 G C -0.070 174.841 174.900 0.019 0.000 1.352 48 G CA 0.366 45.487 45.100 0.036 0.000 0.879 48 G HN 0.352 nan 8.290 nan 0.000 0.567 49 D N 1.081 121.480 120.400 -0.002 0.000 2.339 49 D HA 0.145 4.786 4.640 0.001 0.000 0.217 49 D C 1.054 177.321 176.300 -0.056 0.000 1.050 49 D CA 0.490 54.479 54.000 -0.018 0.000 0.856 49 D CB 0.150 40.943 40.800 -0.012 0.000 0.922 49 D HN 0.561 nan 8.370 nan 0.000 0.518 50 E N 0.490 120.636 120.200 -0.090 0.000 2.376 50 E HA 0.168 4.518 4.350 0.001 0.000 0.266 50 E C -0.459 175.950 176.600 -0.319 0.000 1.009 50 E CA 0.029 56.301 56.400 -0.213 0.000 0.902 50 E CB 1.720 31.256 29.700 -0.274 0.000 0.972 50 E HN -0.180 nan 8.360 nan 0.000 0.439 51 V N 5.304 125.053 119.914 -0.275 0.000 2.347 51 V HA 0.086 4.207 4.120 0.001 0.000 0.280 51 V C -0.141 175.805 176.094 -0.247 0.000 1.021 51 V CA -0.751 61.423 62.300 -0.209 0.000 0.847 51 V CB 0.822 32.599 31.823 -0.076 0.000 0.990 51 V HN 0.629 nan 8.190 nan 0.000 0.444 52 H N 5.179 124.268 119.070 0.031 0.000 2.620 52 H HA 0.431 4.988 4.556 0.002 0.000 0.313 52 H C -0.180 175.160 175.328 0.019 0.000 1.075 52 H CA -0.152 55.915 56.048 0.032 0.000 1.397 52 H CB 1.447 31.235 29.762 0.042 0.000 1.446 52 H HN 0.480 nan 8.280 nan 0.000 0.493 53 I N 4.945 125.585 120.570 0.115 0.000 2.315 53 I HA 0.153 4.323 4.170 0.001 0.000 0.291 53 I C 0.201 176.331 176.117 0.022 0.000 1.006 53 I CA -0.631 60.696 61.300 0.046 0.000 1.265 53 I CB 0.477 38.484 38.000 0.012 0.000 1.387 53 I HN 0.227 nan 8.210 nan 0.000 0.475 54 R N 6.075 126.580 120.500 0.007 0.000 2.275 54 R HA 0.516 4.857 4.340 0.001 0.000 0.326 54 R C -0.516 175.754 176.300 -0.050 0.000 0.973 54 R CA -0.821 55.262 56.100 -0.028 0.000 0.854 54 R CB 1.241 31.536 30.300 -0.008 0.000 1.156 54 R HN 0.625 nan 8.270 nan 0.000 0.487 55 A N 4.773 127.526 122.820 -0.111 0.000 2.444 55 A HA 0.254 4.575 4.320 0.001 0.000 0.273 55 A C 0.234 177.788 177.584 -0.050 0.000 1.136 55 A CA -0.323 51.633 52.037 -0.135 0.000 0.799 55 A CB -0.021 18.755 19.000 -0.374 0.000 1.081 55 A HN 0.827 nan 8.150 nan 0.000 0.509 56 I N 3.713 124.299 120.570 0.027 0.000 2.336 56 I HA 0.502 4.672 4.170 0.001 0.000 0.292 56 I C -0.821 175.334 176.117 0.063 0.000 0.991 56 I CA -0.885 60.427 61.300 0.019 0.000 1.227 56 I CB 0.750 38.750 38.000 -0.001 0.000 1.366 56 I HN 0.553 nan 8.210 nan 0.000 0.466 57 I N 7.383 127.976 120.570 0.039 0.000 2.382 57 I HA 0.251 4.422 4.170 0.001 0.000 0.285 57 I C -0.532 175.570 176.117 -0.025 0.000 1.007 57 I CA -0.482 60.851 61.300 0.056 0.000 1.142 57 I CB 1.401 39.470 38.000 0.114 0.000 1.289 57 I HN 0.535 nan 8.210 nan 0.000 0.453 58 E N 6.120 126.206 120.200 -0.190 0.000 1.936 58 E HA 0.109 4.460 4.350 0.001 0.000 0.267 58 E C 0.324 176.764 176.600 -0.267 0.000 1.076 58 E CA -0.247 55.828 56.400 -0.541 0.000 0.870 58 E CB 0.329 29.296 29.700 -1.222 0.000 1.093 58 E HN 0.643 nan 8.360 nan 0.000 0.411 59 F N 0.439 120.272 119.950 -0.196 0.000 2.743 59 F HA 0.255 4.783 4.527 0.002 0.000 0.297 59 F C 0.657 176.387 175.800 -0.117 0.000 1.131 59 F CA -0.513 57.416 58.000 -0.120 0.000 1.426 59 F CB 0.602 39.468 39.000 -0.223 0.000 1.116 59 F HN 0.159 nan 8.300 nan 0.000 0.583 60 S N 0.894 116.203 115.700 -0.652 0.000 2.543 60 S HA 0.312 4.783 4.470 0.001 0.000 0.271 60 S C -0.386 173.862 174.600 -0.587 0.000 1.148 60 S CA -0.620 57.186 58.200 -0.656 0.000 0.914 60 S CB 0.811 63.843 63.200 -0.280 0.000 1.096 60 S HN 0.386 nan 8.310 nan 0.000 0.471 61 N N 2.992 121.229 118.700 -0.772 0.000 2.238 61 N HA 0.119 4.860 4.740 0.001 0.000 0.222 61 N C -0.304 175.060 175.510 -0.243 0.000 1.133 61 N CA -0.149 52.691 53.050 -0.348 0.000 0.854 61 N CB 0.152 38.492 38.487 -0.245 0.000 1.041 61 N HN 0.290 nan 8.380 nan 0.000 0.510 62 V N 1.030 120.822 119.914 -0.203 0.000 2.572 62 V HA 0.151 4.272 4.120 0.001 0.000 0.291 62 V C 0.258 176.337 176.094 -0.025 0.000 1.039 62 V CA -0.596 61.656 62.300 -0.080 0.000 1.055 62 V CB 0.359 32.170 31.823 -0.020 0.000 0.969 62 V HN 0.449 nan 8.190 nan 0.000 0.482 63 C N 6.426 125.714 119.300 -0.021 0.000 2.686 63 C HA 0.505 4.966 4.460 0.001 0.000 0.318 63 C C 1.386 176.381 174.990 0.007 0.000 1.160 63 C CA -0.868 58.152 59.018 0.004 0.000 1.396 63 C CB 1.695 29.409 27.740 -0.044 0.000 1.924 63 C HN 1.040 nan 8.230 nan 0.000 0.471 64 R N 2.942 123.462 120.500 0.033 0.000 2.246 64 R HA 0.203 4.544 4.340 0.001 0.000 0.199 64 R C 0.350 176.630 176.300 -0.034 0.000 0.984 64 R CA 0.331 56.439 56.100 0.014 0.000 1.015 64 R CB 0.206 30.532 30.300 0.044 0.000 0.930 64 R HN 0.543 nan 8.270 nan 0.000 0.475 65 K N 0.726 121.093 120.400 -0.056 0.000 2.109 65 K HA 0.149 4.470 4.320 0.001 0.000 0.243 65 K C -0.335 176.203 176.600 -0.104 0.000 1.006 65 K CA -0.614 55.622 56.287 -0.085 0.000 0.917 65 K CB 0.882 33.324 32.500 -0.097 0.000 1.081 65 K HN -0.101 nan 8.250 nan 0.000 0.468 66 N N 0.468 119.092 118.700 -0.126 0.000 2.451 66 N HA 0.123 4.864 4.740 0.001 0.000 0.271 66 N C -1.268 174.116 175.510 -0.209 0.000 1.410 66 N CA -0.311 52.653 53.050 -0.143 0.000 0.884 66 N CB 0.068 38.494 38.487 -0.101 0.000 1.332 66 N HN 0.422 nan 8.380 nan 0.000 0.498 67 C N 1.072 120.192 119.300 -0.300 0.000 2.465 67 C HA -0.023 4.438 4.460 0.001 0.000 0.402 67 C C 2.105 176.749 174.990 -0.577 0.000 1.448 67 C CA -0.365 58.326 59.018 -0.544 0.000 1.589 67 C CB -0.743 26.488 27.740 -0.848 0.000 2.535 67 C HN 0.412 nan 8.230 nan 0.000 0.600 68 L N 2.906 123.844 121.223 -0.474 0.000 2.275 68 L HA -0.076 4.265 4.340 0.001 0.000 0.215 68 L C 2.064 178.851 176.870 -0.138 0.000 1.119 68 L CA 1.683 56.385 54.840 -0.229 0.000 0.790 68 L CB -0.832 41.162 42.059 -0.108 0.000 0.919 68 L HN 0.900 nan 8.230 nan 0.000 0.443 69 Y N -3.841 116.468 120.300 0.015 0.000 2.517 69 Y HA 0.204 4.754 4.550 0.001 0.000 0.281 69 Y C 1.206 177.195 175.900 0.149 0.000 1.125 69 Y CA -1.269 56.923 58.100 0.155 0.000 1.283 69 Y CB -1.276 37.275 38.460 0.152 0.000 1.042 69 Y HN 0.060 nan 8.280 nan 0.000 0.547 70 C N 2.569 121.816 119.300 -0.088 0.000 2.330 70 C HA 0.639 5.100 4.460 0.001 0.000 0.344 70 C C 2.093 176.957 174.990 -0.211 0.000 1.273 70 C CA 0.009 59.010 59.018 -0.028 0.000 1.879 70 C CB 0.223 27.880 27.740 -0.137 0.000 2.376 70 C HN 0.777 nan 8.230 nan 0.000 0.534 71 G N 4.172 112.772 108.800 -0.335 0.000 2.470 71 G HA2 -0.063 3.898 3.960 0.001 0.000 0.220 71 G HA3 -0.063 3.898 3.960 0.001 0.000 0.220 71 G C 1.058 175.697 174.900 -0.434 0.000 1.121 71 G CA 0.561 45.188 45.100 -0.788 0.000 0.766 71 G HN 0.813 nan 8.290 nan 0.000 0.553 72 L N 0.922 121.960 121.223 -0.309 0.000 2.591 72 L HA 0.178 4.519 4.340 0.001 0.000 0.228 72 L C 1.495 178.250 176.870 -0.192 0.000 1.133 72 L CA -0.423 54.267 54.840 -0.250 0.000 0.880 72 L CB -0.331 41.556 42.059 -0.287 0.000 1.033 72 L HN 0.304 nan 8.230 nan 0.000 0.450 73 R N 1.560 121.938 120.500 -0.202 0.000 2.638 73 R HA -0.085 4.256 4.340 0.001 0.000 0.268 73 R C 1.209 177.434 176.300 -0.125 0.000 1.006 73 R CA 0.025 56.024 56.100 -0.169 0.000 1.088 73 R CB 0.246 30.435 30.300 -0.186 0.000 0.950 73 R HN 0.315 nan 8.270 nan 0.000 0.419 74 R N 1.317 121.759 120.500 -0.097 0.000 2.152 74 R HA -0.141 4.200 4.340 0.001 0.000 0.232 74 R C 0.319 176.583 176.300 -0.060 0.000 1.117 74 R CA 1.647 57.706 56.100 -0.068 0.000 0.981 74 R CB -0.232 30.039 30.300 -0.049 0.000 0.870 74 R HN 0.611 nan 8.270 nan 0.000 0.451 75 D N 0.858 121.219 120.400 -0.066 0.000 2.371 75 D HA -0.076 4.565 4.640 0.001 0.000 0.221 75 D C -0.173 176.098 176.300 -0.049 0.000 0.986 75 D CA 0.600 54.569 54.000 -0.051 0.000 0.899 75 D CB -0.360 40.410 40.800 -0.049 0.000 0.902 75 D HN 0.177 nan 8.370 nan 0.000 0.530 76 N N 1.239 119.899 118.700 -0.068 0.000 2.421 76 N HA -0.012 4.728 4.740 0.001 0.000 0.260 76 N C 0.537 176.023 175.510 -0.039 0.000 1.173 76 N CA 0.143 53.156 53.050 -0.061 0.000 0.960 76 N CB 0.336 38.758 38.487 -0.107 0.000 1.273 76 N HN -0.044 nan 8.380 nan 0.000 0.497 77 K N 1.740 122.128 120.400 -0.021 0.000 2.418 77 K HA -0.009 4.312 4.320 0.001 0.000 0.195 77 K C 0.358 176.959 176.600 0.001 0.000 1.035 77 K CA 0.259 56.540 56.287 -0.010 0.000 1.003 77 K CB 0.211 32.707 32.500 -0.006 0.000 0.793 77 K HN 0.325 nan 8.250 nan 0.000 0.494 78 N N 1.432 120.136 118.700 0.007 0.000 2.597 78 N HA 0.053 4.794 4.740 0.001 0.000 0.269 78 N C -1.481 174.047 175.510 0.030 0.000 1.204 78 N CA -0.113 52.950 53.050 0.022 0.000 0.947 78 N CB 0.055 38.563 38.487 0.035 0.000 1.258 78 N HN -0.021 nan 8.380 nan 0.000 0.508 79 L N -0.548 120.687 121.223 0.019 0.000 2.505 79 L HA 0.545 4.886 4.340 0.001 0.000 0.266 79 L C -0.623 176.267 176.870 0.034 0.000 0.954 79 L CA -0.593 54.264 54.840 0.027 0.000 0.852 79 L CB 1.042 43.103 42.059 0.003 0.000 1.282 79 L HN 0.023 nan 8.230 nan 0.000 0.403 80 K N 4.383 124.817 120.400 0.057 0.000 2.383 80 K HA 0.532 4.853 4.320 0.001 0.000 0.286 80 K C -0.139 176.531 176.600 0.116 0.000 1.051 80 K CA -0.274 56.060 56.287 0.077 0.000 0.974 80 K CB -0.083 32.469 32.500 0.087 0.000 0.968 80 K HN 0.588 nan 8.250 nan 0.000 0.475 81 R N 1.321 121.869 120.500 0.080 0.000 2.459 81 R HA 0.489 4.830 4.340 0.001 0.000 0.281 81 R C -0.325 176.052 176.300 0.128 0.000 1.050 81 R CA -0.456 55.673 56.100 0.048 0.000 1.055 81 R CB 0.666 30.953 30.300 -0.021 0.000 1.045 81 R HN 0.870 nan 8.270 nan 0.000 0.495 82 Y N -1.809 118.498 120.300 0.012 0.000 2.581 82 Y HA 0.685 5.236 4.550 0.001 0.000 0.345 82 Y C -0.861 174.988 175.900 -0.086 0.000 1.036 82 Y CA -1.343 56.740 58.100 -0.029 0.000 1.042 82 Y CB 1.827 40.285 38.460 -0.003 0.000 1.289 82 Y HN 0.382 nan 8.280 nan 0.000 0.471 83 R N 2.953 123.443 120.500 -0.017 0.000 2.515 83 R HA 0.462 4.803 4.340 0.001 0.000 0.291 83 R C -1.272 175.042 176.300 0.023 0.000 1.046 83 R CA -0.887 55.223 56.100 0.016 0.000 0.914 83 R CB 2.312 32.601 30.300 -0.018 0.000 1.191 83 R HN 0.790 nan 8.270 nan 0.000 0.435 84 M N 2.091 121.737 119.600 0.076 0.000 2.238 84 M HA 0.109 4.589 4.480 0.001 0.000 0.347 84 M C 0.935 177.342 176.300 0.179 0.000 1.173 84 M CA 0.150 55.475 55.300 0.042 0.000 1.147 84 M CB 0.997 33.640 32.600 0.072 0.000 1.547 84 M HN 0.617 nan 8.290 nan 0.000 0.455 85 T N -0.290 114.335 114.554 0.119 0.000 2.860 85 T HA 0.212 4.562 4.350 0.001 0.000 0.299 85 T C -2.088 172.687 174.700 0.125 0.000 1.045 85 T CA -1.537 60.635 62.100 0.120 0.000 1.071 85 T CB 0.535 69.448 68.868 0.076 0.000 0.985 85 T HN 0.402 nan 8.240 nan 0.000 0.537 86 P HA -0.069 nan 4.420 nan 0.000 0.216 86 P C 1.248 178.561 177.300 0.022 0.000 1.150 86 P CA 1.032 64.168 63.100 0.060 0.000 0.837 86 P CB 0.040 31.772 31.700 0.053 0.000 0.786 87 E N 0.018 120.239 120.200 0.035 0.000 2.085 87 E HA -0.191 4.160 4.350 0.001 0.000 0.194 87 E C 1.974 178.594 176.600 0.033 0.000 0.994 87 E CA 1.238 57.654 56.400 0.028 0.000 0.801 87 E CB -0.879 28.840 29.700 0.031 0.000 0.743 87 E HN 0.421 nan 8.360 nan 0.000 0.453 88 E N 0.077 120.307 120.200 0.050 0.000 2.077 88 E HA -0.165 4.186 4.350 0.001 0.000 0.193 88 E C 2.104 178.734 176.600 0.050 0.000 0.989 88 E CA 1.021 57.459 56.400 0.063 0.000 0.800 88 E CB -0.176 29.583 29.700 0.098 0.000 0.746 88 E HN 0.275 nan 8.360 nan 0.000 0.452 89 I N 0.440 121.025 120.570 0.026 0.000 2.202 89 I HA -0.240 3.931 4.170 0.001 0.000 0.242 89 I C 2.344 178.452 176.117 -0.016 0.000 1.091 89 I CA 0.704 61.996 61.300 -0.014 0.000 1.368 89 I CB -0.196 37.724 38.000 -0.134 0.000 1.058 89 I HN -0.015 nan 8.210 nan 0.000 0.410 90 V N 0.565 120.465 119.914 -0.024 0.000 2.295 90 V HA -0.228 3.893 4.120 0.001 0.000 0.246 90 V C 2.492 178.596 176.094 0.017 0.000 1.049 90 V CA 1.715 64.004 62.300 -0.019 0.000 1.024 90 V CB -0.605 31.206 31.823 -0.021 0.000 0.648 90 V HN 0.383 nan 8.190 nan 0.000 0.447 91 E N -0.016 120.204 120.200 0.033 0.000 2.150 91 E HA -0.186 4.164 4.350 0.001 0.000 0.193 91 E C 2.288 178.943 176.600 0.091 0.000 0.985 91 E CA 0.874 57.307 56.400 0.054 0.000 0.814 91 E CB -0.347 29.382 29.700 0.048 0.000 0.752 91 E HN 0.406 nan 8.360 nan 0.000 0.466 92 R N 1.161 121.719 120.500 0.098 0.000 2.092 92 R HA 0.004 4.344 4.340 0.001 0.000 0.231 92 R C 2.060 178.521 176.300 0.269 0.000 1.119 92 R CA 1.505 57.707 56.100 0.170 0.000 0.970 92 R CB -0.665 29.705 30.300 0.117 0.000 0.864 92 R HN 0.127 nan 8.270 nan 0.000 0.440 93 A N 0.487 123.387 122.820 0.134 0.000 1.877 93 A HA -0.180 4.140 4.320 0.001 0.000 0.216 93 A C 2.247 179.852 177.584 0.036 0.000 1.186 93 A CA 1.650 53.718 52.037 0.052 0.000 0.620 93 A CB -0.625 18.363 19.000 -0.020 0.000 0.822 93 A HN 0.396 nan 8.150 nan 0.000 0.443 94 R N -0.993 119.542 120.500 0.059 0.000 2.091 94 R HA -0.162 4.179 4.340 0.001 0.000 0.238 94 R C 2.049 178.419 176.300 0.116 0.000 1.136 94 R CA 1.743 57.880 56.100 0.062 0.000 0.959 94 R CB -0.411 29.925 30.300 0.061 0.000 0.856 94 R HN 0.449 nan 8.270 nan 0.000 0.437 95 L N 0.501 121.846 121.223 0.203 0.000 2.046 95 L HA -0.074 4.267 4.340 0.001 0.000 0.208 95 L C 2.266 179.326 176.870 0.316 0.000 1.077 95 L CA 2.077 57.119 54.840 0.337 0.000 0.747 95 L CB -0.634 41.662 42.059 0.395 0.000 0.896 95 L HN 0.240 nan 8.230 nan 0.000 0.432 96 A N -1.126 121.717 122.820 0.038 0.000 1.883 96 A HA -0.187 4.134 4.320 0.001 0.000 0.217 96 A C 2.250 179.677 177.584 -0.262 0.000 1.186 96 A CA 2.192 53.837 52.037 -0.654 0.000 0.624 96 A CB -1.164 17.264 19.000 -0.954 0.000 0.822 96 A HN 0.304 nan 8.150 nan 0.000 0.444 97 V N -0.104 119.744 119.914 -0.110 0.000 2.343 97 V HA -0.332 3.788 4.120 0.001 0.000 0.247 97 V C 2.592 178.698 176.094 0.020 0.000 1.051 97 V CA 2.254 64.525 62.300 -0.049 0.000 1.036 97 V CB -1.030 30.771 31.823 -0.035 0.000 0.654 97 V HN 0.652 nan 8.190 nan 0.000 0.451 98 Q N -0.973 118.881 119.800 0.089 0.000 2.181 98 Q HA -0.169 4.172 4.340 0.001 0.000 0.205 98 Q C 1.909 177.956 176.000 0.078 0.000 0.980 98 Q CA 1.636 57.500 55.803 0.101 0.000 0.862 98 Q CB -0.180 28.651 28.738 0.155 0.000 0.905 98 Q HN 0.609 nan 8.270 nan 0.000 0.429 99 F N -0.961 118.953 119.950 -0.060 0.000 2.811 99 F HA 0.157 4.685 4.527 0.001 0.000 0.301 99 F C 1.444 177.178 175.800 -0.110 0.000 1.151 99 F CA 0.921 58.876 58.000 -0.076 0.000 1.412 99 F CB 0.598 39.519 39.000 -0.132 0.000 1.113 99 F HN 0.169 nan 8.300 nan 0.000 0.579 100 G N -0.363 108.454 108.800 0.029 0.000 2.184 100 G HA2 -0.103 3.858 3.960 0.001 0.000 0.206 100 G HA3 -0.103 3.858 3.960 0.001 0.000 0.206 100 G C 0.387 175.267 174.900 -0.033 0.000 0.995 100 G CA -0.305 44.793 45.100 -0.003 0.000 0.651 100 G HN 0.559 nan 8.290 nan 0.000 0.511 101 A N 0.186 122.944 122.820 -0.104 0.000 2.520 101 A HA 0.597 4.918 4.320 0.001 0.000 0.245 101 A C 1.171 178.701 177.584 -0.090 0.000 1.072 101 A CA 1.258 53.209 52.037 -0.143 0.000 0.761 101 A CB 0.238 19.072 19.000 -0.276 0.000 1.004 101 A HN 0.432 nan 8.150 nan 0.000 0.499 102 K N 0.705 121.074 120.400 -0.052 0.000 2.361 102 K HA 0.092 4.413 4.320 0.001 0.000 0.194 102 K C -0.282 176.191 176.600 -0.211 0.000 1.032 102 K CA 0.749 57.015 56.287 -0.036 0.000 1.048 102 K CB 0.512 33.092 32.500 0.133 0.000 0.842 102 K HN 0.673 nan 8.250 nan 0.000 0.526 103 T N 1.336 115.781 114.554 -0.182 0.000 2.881 103 T HA 0.393 4.744 4.350 0.001 0.000 0.290 103 T C -0.864 173.720 174.700 -0.193 0.000 1.000 103 T CA -0.668 61.295 62.100 -0.228 0.000 0.978 103 T CB 1.804 70.586 68.868 -0.143 0.000 0.997 103 T HN -0.127 nan 8.240 nan 0.000 0.443 104 I N 3.406 123.851 120.570 -0.208 0.000 2.336 104 I HA 0.415 4.586 4.170 0.001 0.000 0.292 104 I C -0.081 175.955 176.117 -0.135 0.000 0.991 104 I CA -0.918 60.283 61.300 -0.165 0.000 1.227 104 I CB 1.409 39.311 38.000 -0.162 0.000 1.366 104 I HN 0.329 nan 8.210 nan 0.000 0.466 105 V N 7.356 127.211 119.914 -0.099 0.000 2.370 105 V HA 0.403 4.524 4.120 0.001 0.000 0.283 105 V C 0.180 176.235 176.094 -0.064 0.000 1.023 105 V CA -0.627 61.621 62.300 -0.085 0.000 0.857 105 V CB 1.780 33.565 31.823 -0.063 0.000 0.985 105 V HN 0.416 nan 8.190 nan 0.000 0.443 106 L N 5.428 126.606 121.223 -0.076 0.000 2.265 106 L HA 0.614 4.955 4.340 0.001 0.000 0.289 106 L C -0.160 176.729 176.870 0.031 0.000 1.033 106 L CA -0.065 54.783 54.840 0.013 0.000 0.814 106 L CB 1.264 43.271 42.059 -0.087 0.000 1.203 106 L HN 0.669 nan 8.230 nan 0.000 0.423 107 Q N 2.686 122.491 119.800 0.008 0.000 2.375 107 Q HA 0.712 5.053 4.340 0.001 0.000 0.271 107 Q C -1.129 174.614 176.000 -0.428 0.000 1.074 107 Q CA -0.474 55.245 55.803 -0.140 0.000 0.808 107 Q CB 2.637 31.305 28.738 -0.117 0.000 1.327 107 Q HN 0.784 nan 8.270 nan 0.000 0.441 108 S N 0.897 116.388 115.700 -0.349 0.000 2.656 108 S HA 0.760 5.230 4.470 0.001 0.000 0.273 108 S C -0.089 174.470 174.600 -0.067 0.000 1.168 108 S CA -0.551 57.377 58.200 -0.454 0.000 0.817 108 S CB 0.858 63.393 63.200 -1.109 0.000 1.146 108 S HN 0.762 nan 8.310 nan 0.000 0.475 109 G N -0.217 108.554 108.800 -0.048 0.000 2.667 109 G HA2 0.375 4.336 3.960 0.001 0.000 0.250 109 G HA3 0.375 4.336 3.960 0.001 0.000 0.250 109 G C -0.464 174.504 174.900 0.112 0.000 1.212 109 G CA -0.653 44.449 45.100 0.003 0.000 0.874 109 G HN 0.786 nan 8.290 nan 0.000 0.561 110 E N 0.694 121.000 120.200 0.176 0.000 1.774 110 E HA 0.015 4.365 4.350 0.001 0.000 0.265 110 E C -0.759 176.095 176.600 0.423 0.000 1.207 110 E CA -0.016 56.616 56.400 0.387 0.000 1.054 110 E CB 0.379 30.163 29.700 0.140 0.000 1.074 110 E HN 0.313 nan 8.360 nan 0.000 0.433 111 D N 3.565 124.234 120.400 0.448 0.000 2.443 111 D HA 0.136 4.777 4.640 0.001 0.000 0.221 111 D C -1.849 174.723 176.300 0.453 0.000 1.097 111 D CA -2.686 51.542 54.000 0.380 0.000 0.865 111 D CB 1.444 42.444 40.800 0.334 0.000 1.034 111 D HN 0.039 nan 8.370 nan 0.000 0.511 112 P HA -0.178 nan 4.420 nan 0.000 0.218 112 P C 1.104 178.524 177.300 0.199 0.000 1.146 112 P CA 0.818 64.127 63.100 0.349 0.000 0.813 112 P CB -0.061 31.828 31.700 0.315 0.000 0.778 113 Y N -0.511 119.841 120.300 0.086 0.000 2.151 113 Y HA -0.270 4.281 4.550 0.002 0.000 0.284 113 Y C 1.765 177.577 175.900 -0.147 0.000 1.166 113 Y CA 1.705 59.751 58.100 -0.090 0.000 1.163 113 Y CB -1.010 37.295 38.460 -0.259 0.000 0.974 113 Y HN -0.014 nan 8.280 nan 0.000 0.511 114 Y N -0.753 119.506 120.300 -0.069 0.000 2.544 114 Y HA 0.050 4.601 4.550 0.001 0.000 0.286 114 Y C 0.492 176.265 175.900 -0.212 0.000 1.141 114 Y CA -0.118 57.881 58.100 -0.167 0.000 1.299 114 Y CB -0.093 38.385 38.460 0.030 0.000 1.030 114 Y HN -0.031 nan 8.280 nan 0.000 0.543 115 M N 1.830 121.376 119.600 -0.089 0.000 2.157 115 M HA 0.242 4.723 4.480 0.001 0.000 0.354 115 M C -1.896 174.149 176.300 -0.426 0.000 1.170 115 M CA -2.578 52.588 55.300 -0.224 0.000 1.060 115 M CB 0.728 33.043 32.600 -0.475 0.000 1.615 115 M HN -0.066 nan 8.290 nan 0.000 0.460 116 P HA 0.108 nan 4.420 nan 0.000 0.252 116 P C 0.245 177.567 177.300 0.036 0.000 1.211 116 P CA 0.501 63.409 63.100 -0.321 0.000 0.824 116 P CB 0.640 31.787 31.700 -0.922 0.000 1.077 117 D N 0.176 120.508 120.400 -0.112 0.000 2.149 117 D HA -0.074 4.567 4.640 0.001 0.000 0.201 117 D C 2.060 178.339 176.300 -0.034 0.000 0.972 117 D CA 0.898 54.865 54.000 -0.056 0.000 0.835 117 D CB -0.510 40.230 40.800 -0.100 0.000 0.966 117 D HN -0.024 nan 8.370 nan 0.000 0.476 118 V N 1.583 121.455 119.914 -0.070 0.000 2.358 118 V HA -0.188 3.932 4.120 0.001 0.000 0.246 118 V C 2.443 178.509 176.094 -0.047 0.000 1.047 118 V CA 0.838 63.107 62.300 -0.052 0.000 1.035 118 V CB -0.209 31.580 31.823 -0.058 0.000 0.658 118 V HN 0.153 nan 8.190 nan 0.000 0.452 119 I N 0.436 120.962 120.570 -0.074 0.000 2.163 119 I HA -0.214 3.957 4.170 0.001 0.000 0.243 119 I C 2.628 178.639 176.117 -0.177 0.000 1.085 119 I CA 1.724 62.859 61.300 -0.275 0.000 1.347 119 I CB -1.498 36.144 38.000 -0.596 0.000 1.044 119 I HN 0.292 nan 8.210 nan 0.000 0.408 120 S N 0.811 116.535 115.700 0.039 0.000 2.365 120 S HA -0.215 4.255 4.470 0.001 0.000 0.225 120 S C 1.617 176.226 174.600 0.015 0.000 1.039 120 S CA 1.674 59.941 58.200 0.113 0.000 1.033 120 S CB -0.330 62.975 63.200 0.175 0.000 0.887 120 S HN 0.453 nan 8.310 nan 0.000 0.447 121 D N 1.188 121.581 120.400 -0.013 0.000 2.097 121 D HA -0.044 4.596 4.640 0.001 0.000 0.195 121 D C 1.895 178.164 176.300 -0.051 0.000 0.989 121 D CA 0.887 54.871 54.000 -0.026 0.000 0.827 121 D CB -0.428 40.355 40.800 -0.029 0.000 0.966 121 D HN 0.358 nan 8.370 nan 0.000 0.456 122 I N 0.553 121.067 120.570 -0.092 0.000 2.179 122 I HA -0.240 3.931 4.170 0.001 0.000 0.242 122 I C 2.478 178.520 176.117 -0.125 0.000 1.088 122 I CA 0.640 61.862 61.300 -0.131 0.000 1.357 122 I CB -0.183 37.678 38.000 -0.231 0.000 1.051 122 I HN -0.116 nan 8.210 nan 0.000 0.409 123 V N 0.900 120.736 119.914 -0.129 0.000 2.332 123 V HA -0.311 3.809 4.120 0.001 0.000 0.248 123 V C 2.415 178.475 176.094 -0.056 0.000 1.055 123 V CA 1.899 64.138 62.300 -0.101 0.000 1.038 123 V CB -0.731 31.048 31.823 -0.074 0.000 0.651 123 V HN 0.400 nan 8.190 nan 0.000 0.450 124 K N -0.422 119.960 120.400 -0.031 0.000 2.057 124 K HA -0.179 4.142 4.320 0.001 0.000 0.207 124 K C 2.203 178.790 176.600 -0.022 0.000 1.049 124 K CA 1.403 57.682 56.287 -0.014 0.000 0.931 124 K CB -0.201 32.299 32.500 -0.001 0.000 0.714 124 K HN 0.421 nan 8.250 nan 0.000 0.440 125 E N 0.839 121.020 120.200 -0.032 0.000 2.106 125 E HA -0.122 4.228 4.350 0.001 0.000 0.192 125 E C 2.060 178.639 176.600 -0.035 0.000 0.984 125 E CA 0.986 57.369 56.400 -0.028 0.000 0.806 125 E CB -0.134 29.549 29.700 -0.029 0.000 0.750 125 E HN 0.370 nan 8.360 nan 0.000 0.458 126 I N 1.020 121.556 120.570 -0.058 0.000 2.353 126 I HA -0.199 3.971 4.170 0.001 0.000 0.248 126 I C 2.163 178.235 176.117 -0.074 0.000 1.119 126 I CA 0.788 62.044 61.300 -0.073 0.000 1.417 126 I CB -0.131 37.806 38.000 -0.105 0.000 1.078 126 I HN -0.084 nan 8.210 nan 0.000 0.421 127 K N 1.341 121.702 120.400 -0.065 0.000 2.209 127 K HA -0.137 4.184 4.320 0.001 0.000 0.204 127 K C 1.866 178.464 176.600 -0.004 0.000 1.048 127 K CA 1.096 57.354 56.287 -0.049 0.000 0.940 127 K CB -0.280 32.206 32.500 -0.025 0.000 0.729 127 K HN 0.370 nan 8.250 nan 0.000 0.451 128 K N 0.260 120.659 120.400 -0.001 0.000 2.280 128 K HA 0.009 4.330 4.320 0.001 0.000 0.202 128 K C 1.753 178.367 176.600 0.022 0.000 1.047 128 K CA 0.859 57.156 56.287 0.016 0.000 0.942 128 K CB -0.037 32.469 32.500 0.010 0.000 0.739 128 K HN 0.133 nan 8.250 nan 0.000 0.457 129 M N -0.258 119.346 119.600 0.006 0.000 2.561 129 M HA 0.095 4.576 4.480 0.001 0.000 0.238 129 M C 0.625 176.947 176.300 0.038 0.000 1.131 129 M CA 0.445 55.752 55.300 0.012 0.000 1.046 129 M CB 0.402 32.994 32.600 -0.013 0.000 1.532 129 M HN 0.337 nan 8.290 nan 0.000 0.497 130 G N 2.127 110.971 108.800 0.073 0.000 2.225 130 G HA2 -0.186 3.775 3.960 0.001 0.000 0.264 130 G HA3 -0.186 3.775 3.960 0.001 0.000 0.264 130 G C -0.078 174.978 174.900 0.259 0.000 1.060 130 G CA 0.301 45.526 45.100 0.207 0.000 0.833 130 G HN 0.517 nan 8.290 nan 0.000 0.498 131 V N -3.643 116.196 119.914 -0.125 0.000 3.074 131 V HA 0.992 5.113 4.120 0.001 0.000 0.314 131 V C 0.561 175.884 176.094 -1.284 0.000 1.117 131 V CA -0.784 61.141 62.300 -0.625 0.000 1.014 131 V CB 1.703 33.308 31.823 -0.364 0.000 1.057 131 V HN 1.758 nan 8.190 nan 0.000 0.438 132 A N 1.370 123.173 122.820 -1.694 0.000 2.371 132 A HA 0.713 5.033 4.320 0.001 0.000 0.257 132 A C -0.243 177.023 177.584 -0.529 0.000 1.089 132 A CA -0.384 50.968 52.037 -1.140 0.000 0.794 132 A CB 0.643 19.206 19.000 -0.727 0.000 1.029 132 A HN 1.324 nan 8.150 nan 0.000 0.488 133 V N 2.312 122.027 119.914 -0.331 0.000 2.448 133 V HA 0.469 4.590 4.120 0.001 0.000 0.295 133 V C 0.057 176.091 176.094 -0.101 0.000 1.025 133 V CA -0.291 61.893 62.300 -0.194 0.000 0.859 133 V CB 1.749 33.480 31.823 -0.154 0.000 0.988 133 V HN 0.950 nan 8.190 nan 0.000 0.431 134 T N 6.605 121.098 114.554 -0.101 0.000 2.779 134 T HA 0.637 4.988 4.350 0.001 0.000 0.280 134 T C -0.353 174.262 174.700 -0.142 0.000 0.987 134 T CA -0.315 61.743 62.100 -0.071 0.000 0.966 134 T CB 0.969 69.797 68.868 -0.066 0.000 0.933 134 T HN 0.328 nan 8.240 nan 0.000 0.442 135 L N 2.158 123.249 121.223 -0.220 0.000 2.334 135 L HA 0.689 5.029 4.340 0.001 0.000 0.275 135 L C 0.534 176.947 176.870 -0.762 0.000 1.036 135 L CA -0.686 53.887 54.840 -0.445 0.000 0.807 135 L CB 1.753 43.551 42.059 -0.435 0.000 1.231 135 L HN 0.589 nan 8.230 nan 0.000 0.438 136 S N 3.044 118.428 115.700 -0.527 0.000 2.317 136 S HA 0.437 4.908 4.470 0.001 0.000 0.144 136 S C 0.072 174.597 174.600 -0.126 0.000 1.660 136 S CA -0.479 57.495 58.200 -0.377 0.000 1.273 136 S CB 0.103 63.206 63.200 -0.163 0.000 1.330 136 S HN 0.601 nan 8.310 nan 0.000 0.395 137 L N 2.245 123.472 121.223 0.006 0.000 2.808 137 L HA 0.503 4.844 4.340 0.001 0.000 0.246 137 L C 1.299 178.569 176.870 0.666 0.000 1.153 137 L CA 0.026 55.066 54.840 0.333 0.000 0.956 137 L CB -0.145 42.099 42.059 0.308 0.000 1.270 137 L HN 0.748 nan 8.230 nan 0.000 0.528 138 G N 1.270 110.415 108.800 0.574 0.000 2.527 138 G HA2 -0.211 3.750 3.960 0.001 0.000 0.227 138 G HA3 -0.211 3.750 3.960 0.001 0.000 0.227 138 G C -0.530 174.608 174.900 0.397 0.000 1.291 138 G CA -0.611 44.730 45.100 0.402 0.000 0.904 138 G HN 0.262 nan 8.290 nan 0.000 0.577 139 E N -0.147 120.011 120.200 -0.070 0.000 2.146 139 E HA 0.539 4.890 4.350 0.001 0.000 0.282 139 E C -0.815 175.362 176.600 -0.705 0.000 0.989 139 E CA -0.156 56.135 56.400 -0.181 0.000 0.799 139 E CB 0.945 30.524 29.700 -0.201 0.000 1.088 139 E HN 0.443 nan 8.360 nan 0.000 0.397 140 W N 2.460 123.643 121.300 -0.195 0.000 3.062 140 W HA 0.341 5.001 4.660 0.001 0.000 0.336 140 W C -2.248 173.778 176.519 -0.823 0.000 1.224 140 W CA -2.006 55.052 57.345 -0.479 0.000 1.159 140 W CB 0.316 29.604 29.460 -0.286 0.000 1.454 140 W HN 0.369 nan 8.180 nan 0.000 0.569 141 P HA 0.037 nan 4.420 nan 0.000 0.268 141 P C 0.931 177.891 177.300 -0.567 0.000 1.208 141 P CA -0.097 62.669 63.100 -0.556 0.000 0.777 141 P CB 0.700 32.046 31.700 -0.590 0.000 0.875 142 R N 1.547 121.856 120.500 -0.318 0.000 2.119 142 R HA -0.229 4.111 4.340 0.001 0.000 0.246 142 R C 1.734 177.969 176.300 -0.109 0.000 1.146 142 R CA 2.138 58.150 56.100 -0.147 0.000 0.962 142 R CB -0.360 29.915 30.300 -0.042 0.000 0.863 142 R HN 0.374 nan 8.270 nan 0.000 0.442 143 E N -0.456 119.677 120.200 -0.111 0.000 2.118 143 E HA -0.191 4.160 4.350 0.001 0.000 0.195 143 E C 1.800 178.378 176.600 -0.036 0.000 0.992 143 E CA 1.510 57.892 56.400 -0.029 0.000 0.804 143 E CB -0.482 29.232 29.700 0.023 0.000 0.741 143 E HN 0.546 nan 8.360 nan 0.000 0.458 144 Y N -0.596 119.428 120.300 -0.459 0.000 2.163 144 Y HA -0.098 4.453 4.550 0.001 0.000 0.288 144 Y C 2.244 177.532 175.900 -1.020 0.000 1.136 144 Y CA 0.442 57.999 58.100 -0.905 0.000 1.147 144 Y CB -1.161 36.655 38.460 -1.072 0.000 0.987 144 Y HN 0.255 nan 8.280 nan 0.000 0.509 145 Y N 0.529 120.600 120.300 -0.381 0.000 2.207 145 Y HA -0.201 4.349 4.550 0.000 0.000 0.287 145 Y C 2.325 178.314 175.900 0.148 0.000 1.156 145 Y CA 0.871 58.950 58.100 -0.035 0.000 1.182 145 Y CB -1.087 37.371 38.460 -0.003 0.000 0.979 145 Y HN 0.281 nan 8.280 nan 0.000 0.521 146 E N 0.150 120.460 120.200 0.183 0.000 2.051 146 E HA -0.207 4.144 4.350 0.001 0.000 0.192 146 E C 2.104 178.750 176.600 0.076 0.000 0.991 146 E CA 1.408 57.883 56.400 0.125 0.000 0.799 146 E CB -0.175 29.561 29.700 0.060 0.000 0.748 146 E HN 0.441 nan 8.360 nan 0.000 0.449 147 K N -0.002 120.381 120.400 -0.029 0.000 2.057 147 K HA -0.145 4.176 4.320 0.001 0.000 0.207 147 K C 1.925 178.612 176.600 0.145 0.000 1.049 147 K CA 1.233 57.506 56.287 -0.024 0.000 0.931 147 K CB -0.087 32.322 32.500 -0.151 0.000 0.714 147 K HN 0.227 nan 8.250 nan 0.000 0.440 148 W N 1.564 122.975 121.300 0.185 0.000 2.402 148 W HA -0.058 4.602 4.660 0.000 0.000 0.286 148 W C 2.095 178.705 176.519 0.151 0.000 1.221 148 W CA 0.529 57.993 57.345 0.198 0.000 1.257 148 W CB -0.667 28.992 29.460 0.333 0.000 1.120 148 W HN 0.053 nan 8.180 nan 0.000 0.551 149 K N 1.118 121.706 120.400 0.314 0.000 2.062 149 K HA -0.145 4.175 4.320 0.001 0.000 0.205 149 K C 1.724 178.336 176.600 0.020 0.000 1.051 149 K CA 1.679 57.958 56.287 -0.012 0.000 0.941 149 K CB -0.333 32.060 32.500 -0.179 0.000 0.719 149 K HN 0.030 nan 8.250 nan 0.000 0.440 150 E N -0.403 119.836 120.200 0.064 0.000 2.153 150 E HA -0.140 4.210 4.350 0.001 0.000 0.194 150 E C 1.750 178.386 176.600 0.059 0.000 0.988 150 E CA 1.011 57.440 56.400 0.048 0.000 0.811 150 E CB -0.141 29.585 29.700 0.044 0.000 0.746 150 E HN 0.432 nan 8.360 nan 0.000 0.466 151 A N 0.062 122.942 122.820 0.100 0.000 2.121 151 A HA 0.090 4.410 4.320 0.001 0.000 0.218 151 A C 1.855 179.475 177.584 0.061 0.000 1.154 151 A CA 1.281 53.372 52.037 0.091 0.000 0.679 151 A CB -0.207 18.880 19.000 0.144 0.000 0.795 151 A HN 0.390 nan 8.150 nan 0.000 0.458 152 G N -2.791 106.042 108.800 0.055 0.000 2.205 152 G HA2 0.216 4.177 3.960 0.001 0.000 0.180 152 G HA3 0.216 4.177 3.960 0.001 0.000 0.180 152 G C 0.382 175.292 174.900 0.016 0.000 1.004 152 G CA 0.038 45.156 45.100 0.029 0.000 0.670 152 G HN 1.483 nan 8.290 nan 0.000 0.496 153 A N 0.527 123.380 122.820 0.055 0.000 2.546 153 A HA 0.476 4.797 4.320 0.001 0.000 0.243 153 A C 1.133 178.725 177.584 0.013 0.000 1.063 153 A CA 1.186 53.275 52.037 0.086 0.000 0.757 153 A CB 0.227 19.413 19.000 0.310 0.000 0.991 153 A HN 0.269 nan 8.150 nan 0.000 0.503 154 D N 1.324 121.755 120.400 0.051 0.000 2.323 154 D HA 0.058 4.699 4.640 0.001 0.000 0.218 154 D C 0.493 176.902 176.300 0.182 0.000 0.973 154 D CA 0.944 54.982 54.000 0.064 0.000 0.890 154 D CB 0.328 41.156 40.800 0.047 0.000 1.011 154 D HN 0.660 nan 8.370 nan 0.000 0.499 155 R N -0.686 119.980 120.500 0.277 0.000 2.808 155 R HA 0.528 4.869 4.340 0.001 0.000 0.272 155 R C -1.498 175.010 176.300 0.347 0.000 0.995 155 R CA -0.767 55.530 56.100 0.328 0.000 0.917 155 R CB 2.008 32.397 30.300 0.149 0.000 1.217 155 R HN -0.053 nan 8.270 nan 0.000 0.471 156 Y N 1.086 121.441 120.300 0.093 0.000 2.396 156 Y HA 0.389 4.939 4.550 0.001 0.000 0.332 156 Y C -1.321 174.544 175.900 -0.059 0.000 1.034 156 Y CA -0.785 57.256 58.100 -0.098 0.000 1.057 156 Y CB 1.574 39.735 38.460 -0.499 0.000 1.220 156 Y HN 0.402 nan 8.280 nan 0.000 0.440 157 L N 7.102 128.297 121.223 -0.047 0.000 2.265 157 L HA 0.477 4.818 4.340 0.001 0.000 0.289 157 L C -1.127 175.824 176.870 0.134 0.000 1.033 157 L CA -0.711 54.151 54.840 0.037 0.000 0.814 157 L CB 1.337 43.382 42.059 -0.022 0.000 1.203 157 L HN 0.521 nan 8.230 nan 0.000 0.423 158 L N 4.765 126.084 121.223 0.159 0.000 2.489 158 L HA 0.369 4.710 4.340 0.001 0.000 0.257 158 L C -0.096 176.819 176.870 0.075 0.000 1.215 158 L CA -0.114 54.828 54.840 0.171 0.000 0.915 158 L CB 0.573 42.756 42.059 0.207 0.000 1.146 158 L HN 0.457 nan 8.230 nan 0.000 0.494 159 R N 2.320 122.855 120.500 0.057 0.000 2.585 159 R HA 0.067 4.407 4.340 0.001 0.000 0.275 159 R C 1.113 177.442 176.300 0.049 0.000 1.018 159 R CA 0.385 56.491 56.100 0.010 0.000 1.072 159 R CB 0.359 30.642 30.300 -0.028 0.000 0.953 159 R HN 0.659 nan 8.270 nan 0.000 0.419 160 H N 2.655 121.746 119.070 0.035 0.000 2.547 160 H HA -0.020 4.537 4.556 0.001 0.000 0.272 160 H C -0.014 175.407 175.328 0.155 0.000 0.989 160 H CA 0.705 56.818 56.048 0.108 0.000 1.214 160 H CB 0.385 30.210 29.762 0.107 0.000 1.389 160 H HN 0.711 nan 8.280 nan 0.000 0.577 161 E N 0.254 120.238 120.200 -0.360 0.000 4.308 161 E HA -0.224 4.126 4.350 0.001 0.000 0.178 161 E C 0.441 176.847 176.600 -0.322 0.000 1.202 161 E CA 2.001 58.214 56.400 -0.311 0.000 2.440 161 E CB -1.597 27.962 29.700 -0.235 0.000 1.767 161 E HN 0.529 nan 8.360 nan 0.000 0.455 162 T N -1.276 113.211 114.554 -0.112 0.000 3.041 162 T HA 0.666 5.016 4.350 0.001 0.000 0.321 162 T C -0.240 174.529 174.700 0.115 0.000 1.184 162 T CA 0.374 62.457 62.100 -0.028 0.000 1.050 162 T CB 1.697 70.522 68.868 -0.072 0.000 1.159 162 T HN 0.343 nan 8.240 nan 0.000 0.469 163 A N 3.829 126.614 122.820 -0.058 0.000 2.251 163 A HA 0.260 4.581 4.320 0.001 0.000 0.209 163 A C 1.027 178.196 177.584 -0.691 0.000 1.187 163 A CA -0.087 51.608 52.037 -0.570 0.000 0.823 163 A CB -0.311 18.392 19.000 -0.495 0.000 0.846 163 A HN 0.703 nan 8.150 nan 0.000 0.486 164 N N 0.840 119.344 118.700 -0.326 0.000 2.401 164 N HA 0.158 4.899 4.740 0.001 0.000 0.255 164 N C -2.179 173.210 175.510 -0.201 0.000 1.110 164 N CA -1.666 51.239 53.050 -0.242 0.000 0.949 164 N CB 1.306 39.721 38.487 -0.120 0.000 1.110 164 N HN -0.027 nan 8.380 nan 0.000 0.490 165 P HA -0.074 nan 4.420 nan 0.000 0.221 165 P C 1.390 178.701 177.300 0.018 0.000 1.150 165 P CA 0.499 63.549 63.100 -0.084 0.000 0.800 165 P CB 0.518 32.186 31.700 -0.054 0.000 0.787 166 V N -0.403 119.503 119.914 -0.013 0.000 2.323 166 V HA -0.184 3.937 4.120 0.001 0.000 0.244 166 V C 2.327 178.432 176.094 0.018 0.000 1.041 166 V CA 1.390 63.693 62.300 0.005 0.000 1.025 166 V CB -1.178 30.638 31.823 -0.012 0.000 0.656 166 V HN 0.052 nan 8.190 nan 0.000 0.451 167 L N -0.422 120.803 121.223 0.003 0.000 2.083 167 L HA -0.175 4.166 4.340 0.001 0.000 0.209 167 L C 2.489 179.380 176.870 0.034 0.000 1.083 167 L CA 2.019 56.856 54.840 -0.004 0.000 0.752 167 L CB -1.012 41.024 42.059 -0.038 0.000 0.899 167 L HN 0.412 nan 8.230 nan 0.000 0.433 168 H N -0.283 118.777 119.070 -0.017 0.000 2.319 168 H HA -0.206 4.351 4.556 0.001 0.000 0.299 168 H C 2.354 177.707 175.328 0.041 0.000 1.092 168 H CA 2.084 58.152 56.048 0.034 0.000 1.302 168 H CB 0.211 30.024 29.762 0.086 0.000 1.373 168 H HN 0.204 nan 8.280 nan 0.000 0.497 169 R N 1.489 122.122 120.500 0.221 0.000 2.096 169 R HA -0.094 4.247 4.340 0.001 0.000 0.235 169 R C 2.526 178.862 176.300 0.059 0.000 1.127 169 R CA 1.909 58.090 56.100 0.135 0.000 0.968 169 R CB -0.378 29.974 30.300 0.087 0.000 0.861 169 R HN 0.306 nan 8.270 nan 0.000 0.440 170 K N -0.046 120.374 120.400 0.034 0.000 2.026 170 K HA -0.094 4.227 4.320 0.001 0.000 0.208 170 K C 1.749 178.339 176.600 -0.017 0.000 1.048 170 K CA 1.698 57.986 56.287 0.002 0.000 0.929 170 K CB -0.126 32.369 32.500 -0.008 0.000 0.713 170 K HN 0.279 nan 8.250 nan 0.000 0.439 171 L N 0.209 121.422 121.223 -0.017 0.000 2.341 171 L HA 0.031 4.372 4.340 0.001 0.000 0.214 171 L C 0.745 177.566 176.870 -0.082 0.000 1.115 171 L CA 0.435 55.260 54.840 -0.025 0.000 0.820 171 L CB 0.073 42.163 42.059 0.053 0.000 0.944 171 L HN 0.059 nan 8.230 nan 0.000 0.452 172 R N 0.404 120.873 120.500 -0.051 0.000 2.651 172 R HA 0.195 4.536 4.340 0.001 0.000 0.282 172 R C -1.919 174.374 176.300 -0.012 0.000 1.565 172 R CA -1.231 54.833 56.100 -0.060 0.000 1.661 172 R CB 0.652 30.928 30.300 -0.041 0.000 1.189 172 R HN -0.056 nan 8.270 nan 0.000 0.621 173 P HA -0.122 nan 4.420 nan 0.000 0.230 173 P C -0.069 177.217 177.300 -0.024 0.000 1.158 173 P CA 0.971 64.055 63.100 -0.026 0.000 0.769 173 P CB 0.409 32.084 31.700 -0.042 0.000 0.807 174 D N -1.018 119.361 120.400 -0.035 0.000 2.348 174 D HA 0.024 4.665 4.640 0.001 0.000 0.211 174 D C 1.154 177.434 176.300 -0.033 0.000 0.998 174 D CA 0.866 54.840 54.000 -0.043 0.000 0.873 174 D CB 0.677 41.438 40.800 -0.065 0.000 0.925 174 D HN 0.244 nan 8.370 nan 0.000 0.524 175 T N -1.057 113.497 114.554 0.000 0.000 2.606 175 T HA 0.403 4.754 4.350 0.001 0.000 0.289 175 T C -1.598 173.139 174.700 0.062 0.000 1.113 175 T CA -0.283 61.824 62.100 0.012 0.000 1.106 175 T CB 1.392 70.263 68.868 0.004 0.000 1.611 175 T HN 0.090 nan 8.240 nan 0.000 0.471 176 S N -0.572 115.159 115.700 0.051 0.000 2.588 176 S HA 0.504 4.975 4.470 0.001 0.000 0.269 176 S C 0.206 174.656 174.600 -0.250 0.000 1.157 176 S CA -0.474 57.733 58.200 0.011 0.000 0.824 176 S CB 0.828 64.019 63.200 -0.014 0.000 1.126 176 S HN 0.675 nan 8.310 nan 0.000 0.464 177 F N 1.513 121.096 119.950 -0.611 0.000 2.126 177 F HA -0.013 4.515 4.527 0.002 0.000 0.299 177 F C 2.338 177.946 175.800 -0.320 0.000 1.096 177 F CA 2.321 59.858 58.000 -0.770 0.000 1.255 177 F CB -0.266 38.418 39.000 -0.527 0.000 0.997 177 F HN 0.965 nan 8.300 nan 0.000 0.479 178 E N 0.093 120.153 120.200 -0.233 0.000 2.085 178 E HA -0.278 4.072 4.350 0.001 0.000 0.194 178 E C 1.941 178.392 176.600 -0.248 0.000 0.994 178 E CA 1.660 57.926 56.400 -0.224 0.000 0.801 178 E CB -0.213 29.451 29.700 -0.060 0.000 0.743 178 E HN 0.402 nan 8.360 nan 0.000 0.453 179 N N 0.404 118.989 118.700 -0.192 0.000 2.084 179 N HA -0.174 4.567 4.740 0.001 0.000 0.190 179 N C 1.850 177.257 175.510 -0.171 0.000 1.030 179 N CA 1.212 54.173 53.050 -0.147 0.000 0.849 179 N CB -0.420 38.004 38.487 -0.104 0.000 1.012 179 N HN 0.068 nan 8.380 nan 0.000 0.423 180 R N 0.759 121.120 120.500 -0.232 0.000 2.073 180 R HA -0.012 4.328 4.340 0.001 0.000 0.234 180 R C 2.045 178.213 176.300 -0.221 0.000 1.134 180 R CA 0.776 56.773 56.100 -0.172 0.000 0.952 180 R CB -0.896 29.323 30.300 -0.135 0.000 0.850 180 R HN 0.214 nan 8.270 nan 0.000 0.433 181 L N 0.892 121.838 121.223 -0.462 0.000 2.046 181 L HA -0.072 4.269 4.340 0.001 0.000 0.208 181 L C 0.140 176.902 176.870 -0.179 0.000 1.077 181 L CA 1.538 56.164 54.840 -0.358 0.000 0.747 181 L CB -0.807 40.894 42.059 -0.598 0.000 0.896 181 L HN 0.174 nan 8.230 nan 0.000 0.432 185 L N 0.212 121.434 121.223 -0.001 0.000 2.141 185 L HA -0.098 4.242 4.340 0.001 0.000 0.209 185 L C 2.269 179.154 176.870 0.024 0.000 1.094 185 L CA 1.806 56.645 54.840 -0.000 0.000 0.763 185 L CB -0.553 41.494 42.059 -0.020 0.000 0.908 185 L HN 0.264 nan 8.230 nan 0.000 0.437 186 T N 0.267 114.839 114.554 0.030 0.000 2.737 186 T HA -0.113 4.237 4.350 0.001 0.000 0.265 186 T C 1.998 176.741 174.700 0.072 0.000 1.038 186 T CA 1.064 63.205 62.100 0.068 0.000 1.144 186 T CB -0.215 68.725 68.868 0.120 0.000 0.866 186 T HN 0.156 nan 8.240 nan 0.000 0.434 187 L N 0.610 121.806 121.223 -0.044 0.000 2.013 187 L HA -0.190 4.150 4.340 0.001 0.000 0.212 187 L C 2.700 179.659 176.870 0.149 0.000 1.073 187 L CA 1.611 56.392 54.840 -0.098 0.000 0.753 187 L CB -0.503 41.310 42.059 -0.410 0.000 0.890 187 L HN 0.223 nan 8.230 nan 0.000 0.432 188 K N -0.265 120.197 120.400 0.103 0.000 2.032 188 K HA -0.253 4.067 4.320 0.001 0.000 0.209 188 K C 2.084 178.748 176.600 0.108 0.000 1.048 188 K CA 1.706 58.063 56.287 0.117 0.000 0.927 188 K CB -0.197 32.344 32.500 0.068 0.000 0.712 188 K HN 0.319 nan 8.250 nan 0.000 0.441 189 E N 1.111 121.364 120.200 0.088 0.000 2.118 189 E HA -0.183 4.168 4.350 0.001 0.000 0.195 189 E C 1.747 178.402 176.600 0.092 0.000 0.992 189 E CA 0.895 57.340 56.400 0.075 0.000 0.804 189 E CB 0.025 29.762 29.700 0.062 0.000 0.741 189 E HN 0.243 nan 8.360 nan 0.000 0.458 190 L N -0.643 120.664 121.223 0.140 0.000 2.552 190 L HA 0.077 4.418 4.340 0.001 0.000 0.227 190 L C 1.476 178.392 176.870 0.078 0.000 1.146 190 L CA 0.577 55.501 54.840 0.140 0.000 0.858 190 L CB 0.073 42.286 42.059 0.257 0.000 0.969 190 L HN 0.475 nan 8.230 nan 0.000 0.451 191 G N -1.629 107.234 108.800 0.105 0.000 2.141 191 G HA2 -0.300 3.661 3.960 0.001 0.000 0.231 191 G HA3 -0.300 3.661 3.960 0.001 0.000 0.231 191 G C 0.000 174.936 174.900 0.060 0.000 0.984 191 G CA -0.559 44.577 45.100 0.059 0.000 0.660 191 G HN 0.219 nan 8.290 nan 0.000 0.525 192 Y N 1.405 121.753 120.300 0.079 0.000 2.497 192 Y HA 0.351 4.903 4.550 0.003 0.000 0.334 192 Y C 1.293 177.253 175.900 0.101 0.000 1.199 192 Y CA 0.112 58.272 58.100 0.099 0.000 1.425 192 Y CB 0.509 39.032 38.460 0.104 0.000 1.291 192 Y HN 0.244 nan 8.280 nan 0.000 0.562 193 E N 2.046 122.407 120.200 0.269 0.000 2.328 193 E HA 0.079 4.430 4.350 0.001 0.000 0.265 193 E C -0.670 176.077 176.600 0.244 0.000 1.057 193 E CA 0.091 56.619 56.400 0.213 0.000 0.916 193 E CB 0.361 30.157 29.700 0.160 0.000 0.993 193 E HN 0.496 nan 8.360 nan 0.000 0.446 194 T N 2.144 116.839 114.554 0.236 0.000 2.779 194 T HA 0.476 4.827 4.350 0.001 0.000 0.280 194 T C 0.064 174.909 174.700 0.242 0.000 0.987 194 T CA -0.808 61.436 62.100 0.240 0.000 0.966 194 T CB 1.553 70.582 68.868 0.269 0.000 0.933 194 T HN 0.504 nan 8.240 nan 0.000 0.442 195 G N 1.072 109.948 108.800 0.126 0.000 2.416 195 G HA2 0.708 4.669 3.960 0.001 0.000 0.324 195 G HA3 0.708 4.669 3.960 0.001 0.000 0.324 195 G C -0.447 174.371 174.900 -0.137 0.000 1.194 195 G CA -0.562 44.558 45.100 0.034 0.000 0.922 195 G HN 0.931 nan 8.290 nan 0.000 0.467 196 A N 1.032 123.655 122.820 -0.329 0.000 3.509 196 A HA 1.087 5.408 4.320 0.001 0.000 0.188 196 A C 0.520 178.078 177.584 -0.043 0.000 1.116 196 A CA -0.138 51.694 52.037 -0.343 0.000 0.859 196 A CB 1.068 19.446 19.000 -1.036 0.000 1.471 196 A HN 2.526 nan 8.150 nan 0.000 0.606 197 G N -2.385 106.515 108.800 0.166 0.000 2.355 197 G HA2 0.553 4.514 3.960 0.001 0.000 0.619 197 G HA3 0.553 4.514 3.960 0.001 0.000 0.619 197 G C -0.520 174.218 174.900 -0.270 0.000 1.337 197 G CA 0.257 45.391 45.100 0.057 0.000 0.993 197 G HN 2.181 nan 8.290 nan 0.000 0.599 198 S N -1.047 114.510 115.700 -0.238 0.000 2.651 198 S HA 0.854 5.324 4.470 0.001 0.000 0.279 198 S C -0.236 174.248 174.600 -0.194 0.000 1.148 198 S CA -0.882 57.106 58.200 -0.353 0.000 0.837 198 S CB 1.930 64.914 63.200 -0.360 0.000 1.138 198 S HN 0.873 nan 8.310 nan 0.000 0.478 199 M N 1.362 120.834 119.600 -0.213 0.000 2.409 199 M HA 0.554 5.035 4.480 0.001 0.000 0.329 199 M C -1.182 175.055 176.300 -0.105 0.000 1.180 199 M CA -0.765 54.445 55.300 -0.150 0.000 1.053 199 M CB 1.749 34.231 32.600 -0.196 0.000 1.586 199 M HN 0.509 nan 8.290 nan 0.000 0.461 200 V N 1.271 121.156 119.914 -0.048 0.000 2.448 200 V HA 0.643 4.763 4.120 0.001 0.000 0.295 200 V C 0.580 176.691 176.094 0.028 0.000 1.025 200 V CA -0.064 62.224 62.300 -0.022 0.000 0.859 200 V CB 1.302 33.113 31.823 -0.019 0.000 0.988 200 V HN 1.110 nan 8.190 nan 0.000 0.431 201 G N 4.314 113.124 108.800 0.017 0.000 2.142 201 G HA2 -0.180 3.781 3.960 0.001 0.000 0.225 201 G HA3 -0.180 3.781 3.960 0.001 0.000 0.225 201 G C -0.098 174.827 174.900 0.042 0.000 1.015 201 G CA -0.150 44.985 45.100 0.059 0.000 0.716 201 G HN 0.591 nan 8.290 nan 0.000 0.508 202 L N 0.810 121.961 121.223 -0.121 0.000 2.483 202 L HA 0.291 4.632 4.340 0.001 0.000 0.276 202 L C -1.382 175.331 176.870 -0.261 0.000 1.213 202 L CA -1.582 53.028 54.840 -0.384 0.000 0.843 202 L CB 0.209 42.052 42.059 -0.359 0.000 1.107 202 L HN -0.048 nan 8.230 nan 0.000 0.487 203 P HA 0.031 nan 4.420 nan 0.000 0.263 203 P C 0.721 177.953 177.300 -0.113 0.000 1.195 203 P CA 0.791 63.800 63.100 -0.152 0.000 0.762 203 P CB 0.654 32.267 31.700 -0.145 0.000 0.799 204 G N 1.795 110.556 108.800 -0.066 0.000 2.176 204 G HA2 -0.278 3.683 3.960 0.001 0.000 0.253 204 G HA3 -0.278 3.683 3.960 0.001 0.000 0.253 204 G C 0.194 175.062 174.900 -0.053 0.000 0.979 204 G CA -0.122 44.947 45.100 -0.052 0.000 0.641 204 G HN 0.659 nan 8.290 nan 0.000 0.530 205 Q N 1.487 121.248 119.800 -0.065 0.000 2.288 205 Q HA 0.553 4.894 4.340 0.001 0.000 0.254 205 Q C 0.841 176.820 176.000 -0.035 0.000 0.932 205 Q CA 0.369 56.138 55.803 -0.058 0.000 0.902 205 Q CB 0.649 29.341 28.738 -0.077 0.000 1.203 205 Q HN 0.540 nan 8.270 nan 0.000 0.415 206 T N 0.196 114.733 114.554 -0.029 0.000 2.937 206 T HA 0.332 4.682 4.350 0.001 0.000 0.283 206 T C 1.394 176.088 174.700 -0.010 0.000 1.012 206 T CA -0.927 61.163 62.100 -0.017 0.000 0.997 206 T CB 0.609 69.467 68.868 -0.016 0.000 1.136 206 T HN 0.539 nan 8.240 nan 0.000 0.551 207 I N 0.838 121.406 120.570 -0.003 0.000 2.286 207 I HA -0.130 4.041 4.170 0.001 0.000 0.248 207 I C 2.060 178.180 176.117 0.004 0.000 1.115 207 I CA 1.383 62.684 61.300 0.003 0.000 1.392 207 I CB -1.224 36.779 38.000 0.003 0.000 1.065 207 I HN 0.711 nan 8.210 nan 0.000 0.418 208 D N 0.938 121.338 120.400 -0.001 0.000 2.144 208 D HA -0.181 4.459 4.640 0.001 0.000 0.199 208 D C 1.675 177.973 176.300 -0.003 0.000 0.984 208 D CA 1.145 55.145 54.000 -0.000 0.000 0.834 208 D CB -0.118 40.679 40.800 -0.005 0.000 0.955 208 D HN 0.345 nan 8.370 nan 0.000 0.465 209 D N 0.587 120.980 120.400 -0.012 0.000 2.117 209 D HA -0.094 4.547 4.640 0.001 0.000 0.197 209 D C 2.425 178.726 176.300 0.001 0.000 0.987 209 D CA 0.378 54.365 54.000 -0.021 0.000 0.829 209 D CB -0.259 40.519 40.800 -0.036 0.000 0.961 209 D HN 0.265 nan 8.370 nan 0.000 0.460 210 L N 0.484 121.713 121.223 0.009 0.000 2.046 210 L HA -0.137 4.203 4.340 0.001 0.000 0.208 210 L C 2.596 179.494 176.870 0.047 0.000 1.077 210 L CA 0.620 55.477 54.840 0.028 0.000 0.747 210 L CB -0.570 41.502 42.059 0.022 0.000 0.896 210 L HN -0.056 nan 8.230 nan 0.000 0.432 211 V N -0.004 119.933 119.914 0.038 0.000 2.332 211 V HA -0.309 3.812 4.120 0.001 0.000 0.248 211 V C 2.147 178.277 176.094 0.060 0.000 1.055 211 V CA 1.985 64.313 62.300 0.046 0.000 1.038 211 V CB -0.576 31.269 31.823 0.035 0.000 0.651 211 V HN 0.438 nan 8.190 nan 0.000 0.450 212 D N -0.191 120.238 120.400 0.049 0.000 2.144 212 D HA -0.150 4.491 4.640 0.001 0.000 0.199 212 D C 1.951 178.323 176.300 0.120 0.000 0.984 212 D CA 1.241 55.276 54.000 0.058 0.000 0.834 212 D CB -0.341 40.458 40.800 -0.001 0.000 0.955 212 D HN 0.432 nan 8.370 nan 0.000 0.465 213 D N 0.346 120.826 120.400 0.134 0.000 2.097 213 D HA -0.095 4.546 4.640 0.001 0.000 0.195 213 D C 2.419 178.887 176.300 0.280 0.000 0.989 213 D CA 0.447 54.605 54.000 0.264 0.000 0.827 213 D CB -0.265 40.680 40.800 0.242 0.000 0.966 213 D HN 0.233 nan 8.370 nan 0.000 0.456 214 L N 0.384 121.709 121.223 0.170 0.000 2.042 214 L HA -0.163 4.178 4.340 0.001 0.000 0.210 214 L C 2.638 179.571 176.870 0.106 0.000 1.076 214 L CA 0.726 55.636 54.840 0.117 0.000 0.749 214 L CB -0.383 41.707 42.059 0.052 0.000 0.893 214 L HN 0.037 nan 8.230 nan 0.000 0.432 215 L N -1.480 119.811 121.223 0.114 0.000 2.093 215 L HA -0.219 4.121 4.340 0.001 0.000 0.208 215 L C 2.529 179.474 176.870 0.124 0.000 1.085 215 L CA 1.018 55.912 54.840 0.091 0.000 0.755 215 L CB -0.487 41.623 42.059 0.086 0.000 0.904 215 L HN 0.178 nan 8.230 nan 0.000 0.435 216 F N 0.792 120.777 119.950 0.059 0.000 2.102 216 F HA -0.216 4.312 4.527 0.001 0.000 0.298 216 F C 2.147 178.066 175.800 0.200 0.000 1.105 216 F CA 1.536 59.610 58.000 0.123 0.000 1.239 216 F CB -0.179 38.866 39.000 0.074 0.000 0.991 216 F HN -0.134 nan 8.300 nan 0.000 0.474 217 L N 0.112 121.456 121.223 0.202 0.000 2.046 217 L HA -0.217 4.124 4.340 0.001 0.000 0.208 217 L C 2.492 179.371 176.870 0.015 0.000 1.077 217 L CA 1.688 56.650 54.840 0.203 0.000 0.747 217 L CB -0.784 41.438 42.059 0.272 0.000 0.896 217 L HN 0.087 nan 8.230 nan 0.000 0.432 218 K N 0.762 121.145 120.400 -0.027 0.000 2.057 218 K HA -0.238 4.083 4.320 0.001 0.000 0.207 218 K C 1.973 178.475 176.600 -0.163 0.000 1.049 218 K CA 1.675 57.911 56.287 -0.084 0.000 0.931 218 K CB -0.213 32.247 32.500 -0.066 0.000 0.714 218 K HN 0.300 nan 8.250 nan 0.000 0.440 219 E N -0.709 119.351 120.200 -0.234 0.000 2.070 219 E HA -0.245 4.106 4.350 0.001 0.000 0.197 219 E C 1.285 177.526 176.600 -0.599 0.000 1.004 219 E CA 1.432 57.583 56.400 -0.416 0.000 0.805 219 E CB -0.099 29.284 29.700 -0.529 0.000 0.744 219 E HN 0.518 nan 8.360 nan 0.000 0.451 220 H N -0.658 118.107 119.070 -0.509 0.000 2.575 220 H HA 0.046 4.602 4.556 0.001 0.000 0.267 220 H C 0.134 174.976 175.328 -0.809 0.000 0.966 220 H CA 0.895 56.481 56.048 -0.771 0.000 1.165 220 H CB 0.276 29.279 29.762 -1.266 0.000 1.433 220 H HN 0.277 nan 8.280 nan 0.000 0.544 221 D N 0.359 120.495 120.400 -0.439 0.000 2.697 221 D HA -0.214 4.426 4.640 0.001 0.000 0.238 221 D C -0.692 175.477 176.300 -0.217 0.000 1.152 221 D CA 0.139 53.995 54.000 -0.241 0.000 0.666 221 D CB -1.976 38.732 40.800 -0.153 0.000 1.037 221 D HN 0.127 nan 8.370 nan 0.000 0.423 222 F N 0.219 120.168 119.950 -0.001 0.000 2.545 222 F HA 0.132 4.659 4.527 0.001 0.000 0.348 222 F C 2.118 177.938 175.800 0.033 0.000 1.163 222 F CA 0.001 58.015 58.000 0.023 0.000 1.331 222 F CB 0.463 39.485 39.000 0.037 0.000 1.138 222 F HN 0.006 nan 8.300 nan 0.000 0.602 223 D N 1.320 121.874 120.400 0.257 0.000 2.183 223 D HA -0.043 4.598 4.640 0.001 0.000 0.203 223 D C 0.250 176.637 176.300 0.144 0.000 0.969 223 D CA 1.500 55.595 54.000 0.159 0.000 0.842 223 D CB 0.129 41.017 40.800 0.147 0.000 0.957 223 D HN 0.291 nan 8.370 nan 0.000 0.484 224 M N -0.298 119.404 119.600 0.169 0.000 2.518 224 M HA 0.357 4.838 4.480 0.001 0.000 0.300 224 M C -1.042 175.323 176.300 0.109 0.000 1.175 224 M CA -0.695 54.675 55.300 0.117 0.000 0.890 224 M CB 3.718 36.371 32.600 0.088 0.000 1.710 224 M HN -0.425 nan 8.290 nan 0.000 0.453 225 V N 1.201 121.166 119.914 0.085 0.000 2.488 225 V HA 0.753 4.873 4.120 0.001 0.000 0.293 225 V C -0.080 176.044 176.094 0.050 0.000 1.027 225 V CA -0.868 61.476 62.300 0.073 0.000 0.862 225 V CB 1.694 33.578 31.823 0.102 0.000 1.008 225 V HN 0.983 nan 8.190 nan 0.000 0.428 226 G N 5.141 113.961 108.800 0.032 0.000 2.329 226 G HA2 0.746 4.706 3.960 0.001 0.000 0.309 226 G HA3 0.746 4.706 3.960 0.001 0.000 0.309 226 G C -0.827 174.076 174.900 0.004 0.000 1.110 226 G CA -0.310 44.804 45.100 0.022 0.000 0.923 226 G HN 0.602 nan 8.290 nan 0.000 0.430 227 I N 1.872 122.442 120.570 -0.000 0.000 2.498 227 I HA 0.679 4.850 4.170 0.001 0.000 0.290 227 I C 0.451 176.550 176.117 -0.031 0.000 1.032 227 I CA -0.619 60.668 61.300 -0.022 0.000 1.073 227 I CB 2.582 40.573 38.000 -0.015 0.000 1.251 227 I HN 0.616 nan 8.210 nan 0.000 0.426 228 G N 5.560 114.332 108.800 -0.047 0.000 2.695 228 G HA2 0.689 4.650 3.960 0.001 0.000 0.290 228 G HA3 0.689 4.650 3.960 0.001 0.000 0.290 228 G C -3.245 171.617 174.900 -0.063 0.000 1.410 228 G CA -1.267 43.800 45.100 -0.056 0.000 0.844 228 G HN 0.257 nan 8.290 nan 0.000 0.478 229 P HA 0.284 nan 4.420 nan 0.000 0.278 229 P C -0.635 176.640 177.300 -0.042 0.000 1.238 229 P CA -0.511 62.566 63.100 -0.038 0.000 0.794 229 P CB 1.214 32.895 31.700 -0.031 0.000 0.955 230 F N 4.088 123.965 119.950 -0.122 0.000 2.578 230 F HA 0.209 4.737 4.527 0.001 0.000 0.381 230 F C -0.241 175.508 175.800 -0.085 0.000 1.069 230 F CA -0.144 57.788 58.000 -0.113 0.000 1.231 230 F CB -0.243 38.704 39.000 -0.090 0.000 1.086 230 F HN 0.126 nan 8.300 nan 0.000 0.564 231 I N 9.066 129.182 120.570 -0.757 0.000 2.411 231 I HA 0.269 4.440 4.170 0.001 0.000 0.284 231 I C -2.190 173.462 176.117 -0.776 0.000 1.012 231 I CA -2.164 58.724 61.300 -0.686 0.000 1.119 231 I CB 1.503 39.255 38.000 -0.412 0.000 1.261 231 I HN 0.454 nan 8.210 nan 0.000 0.448 232 P HA -0.008 nan 4.420 nan 0.000 0.268 232 P C -0.932 176.338 177.300 -0.049 0.000 1.205 232 P CA 0.257 63.131 63.100 -0.376 0.000 0.771 232 P CB 0.775 32.375 31.700 -0.166 0.000 0.858 233 H N 5.216 124.301 119.070 0.025 0.000 2.466 233 H HA 0.229 4.785 4.556 0.001 0.000 0.338 233 H C -1.723 173.631 175.328 0.042 0.000 1.091 233 H CA -2.332 53.743 56.048 0.045 0.000 1.207 233 H CB 1.982 31.788 29.762 0.073 0.000 1.466 233 H HN 0.199 nan 8.280 nan 0.000 0.493 234 P HA -0.067 nan 4.420 nan 0.000 0.225 234 P C 0.065 177.472 177.300 0.178 0.000 1.148 234 P CA 0.820 63.968 63.100 0.079 0.000 0.779 234 P CB 0.574 32.261 31.700 -0.022 0.000 0.780 235 D N 0.254 120.888 120.400 0.389 0.000 2.587 235 D HA 0.086 4.727 4.640 0.001 0.000 0.233 235 D C 0.767 177.120 176.300 0.087 0.000 1.213 235 D CA 0.432 54.556 54.000 0.206 0.000 0.827 235 D CB 0.267 41.184 40.800 0.194 0.000 1.006 235 D HN 0.287 nan 8.370 nan 0.000 0.490 236 T N -4.019 110.603 114.554 0.114 0.000 2.883 236 T HA 0.412 4.763 4.350 0.001 0.000 0.296 236 T C -2.369 172.371 174.700 0.065 0.000 1.117 236 T CA -1.780 60.350 62.100 0.050 0.000 1.006 236 T CB 2.499 71.405 68.868 0.063 0.000 1.191 236 T HN -0.394 nan 8.240 nan 0.000 0.508 237 P HA 0.152 nan 4.420 nan 0.000 0.225 237 P C 0.887 178.230 177.300 0.071 0.000 1.148 237 P CA 0.689 63.811 63.100 0.038 0.000 0.779 237 P CB -0.017 31.687 31.700 0.007 0.000 0.780 238 L N -2.045 119.253 121.223 0.124 0.000 2.700 238 L HA 0.279 4.620 4.340 0.001 0.000 0.234 238 L C 2.025 179.036 176.870 0.236 0.000 1.156 238 L CA -0.101 54.856 54.840 0.195 0.000 0.946 238 L CB -0.594 41.630 42.059 0.275 0.000 1.216 238 L HN -0.077 nan 8.230 nan 0.000 0.493 239 A N 1.081 123.998 122.820 0.161 0.000 1.927 239 A HA -0.225 4.096 4.320 0.001 0.000 0.220 239 A C 1.758 179.398 177.584 0.093 0.000 1.185 239 A CA 1.916 54.027 52.037 0.124 0.000 0.639 239 A CB -0.340 18.716 19.000 0.093 0.000 0.820 239 A HN 0.509 nan 8.150 nan 0.000 0.451 240 N N 0.210 118.965 118.700 0.091 0.000 2.270 240 N HA 0.063 4.804 4.740 0.001 0.000 0.198 240 N C -0.218 175.346 175.510 0.089 0.000 1.117 240 N CA 0.158 53.250 53.050 0.070 0.000 0.845 240 N CB 0.224 38.743 38.487 0.052 0.000 0.980 240 N HN 0.518 nan 8.380 nan 0.000 0.486 241 E N 1.030 121.318 120.200 0.147 0.000 2.314 241 E HA 0.208 4.558 4.350 0.001 0.000 0.262 241 E C 0.257 176.967 176.600 0.183 0.000 1.093 241 E CA -0.189 56.322 56.400 0.186 0.000 0.908 241 E CB 1.537 31.404 29.700 0.279 0.000 1.091 241 E HN 0.013 nan 8.360 nan 0.000 0.425 242 K N 1.436 121.940 120.400 0.173 0.000 2.270 242 K HA 0.083 4.403 4.320 0.001 0.000 0.276 242 K C 0.401 177.092 176.600 0.152 0.000 1.023 242 K CA -0.259 56.101 56.287 0.122 0.000 0.955 242 K CB 0.672 33.227 32.500 0.092 0.000 0.975 242 K HN 0.397 nan 8.250 nan 0.000 0.471 243 K N 0.511 120.923 120.400 0.019 0.000 2.380 243 K HA 0.090 4.411 4.320 0.001 0.000 0.267 243 K C 0.314 176.948 176.600 0.058 0.000 0.990 243 K CA -0.448 55.804 56.287 -0.058 0.000 0.946 243 K CB 0.330 32.766 32.500 -0.106 0.000 0.937 243 K HN 0.609 nan 8.250 nan 0.000 0.491 244 G N 1.474 110.316 108.800 0.070 0.000 2.491 244 G HA2 -0.022 3.939 3.960 0.001 0.000 0.238 244 G HA3 -0.022 3.939 3.960 0.001 0.000 0.238 244 G C -0.871 174.066 174.900 0.060 0.000 1.277 244 G CA -0.405 44.747 45.100 0.086 0.000 0.851 244 G HN 0.826 nan 8.290 nan 0.000 0.573 245 D N 0.826 121.266 120.400 0.067 0.000 2.348 245 D HA 0.142 4.783 4.640 0.001 0.000 0.253 245 D C 1.035 177.398 176.300 0.105 0.000 1.161 245 D CA -0.525 53.528 54.000 0.087 0.000 0.876 245 D CB 0.530 41.375 40.800 0.075 0.000 1.160 245 D HN 0.174 nan 8.370 nan 0.000 0.459 246 F N 2.781 122.730 119.950 -0.002 0.000 2.095 246 F HA -0.205 4.323 4.527 0.001 0.000 0.298 246 F C 2.052 177.861 175.800 0.015 0.000 1.104 246 F CA 1.674 59.668 58.000 -0.011 0.000 1.232 246 F CB -0.429 38.556 39.000 -0.025 0.000 0.987 246 F HN 0.400 nan 8.300 nan 0.000 0.475 247 T N 1.288 115.897 114.554 0.092 0.000 2.788 247 T HA -0.185 4.165 4.350 0.001 0.000 0.268 247 T C 1.834 176.556 174.700 0.036 0.000 1.044 247 T CA 1.406 63.541 62.100 0.059 0.000 1.139 247 T CB -0.583 68.412 68.868 0.211 0.000 0.867 247 T HN 0.228 nan 8.240 nan 0.000 0.454 248 L N 1.322 122.567 121.223 0.036 0.000 2.046 248 L HA -0.064 4.277 4.340 0.001 0.000 0.208 248 L C 2.457 179.319 176.870 -0.013 0.000 1.077 248 L CA 1.842 56.703 54.840 0.035 0.000 0.747 248 L CB -1.261 40.821 42.059 0.037 0.000 0.896 248 L HN 0.185 nan 8.230 nan 0.000 0.432 249 T N -0.310 114.195 114.554 -0.082 0.000 2.746 249 T HA -0.179 4.172 4.350 0.001 0.000 0.267 249 T C 1.809 176.400 174.700 -0.183 0.000 1.039 249 T CA 1.548 63.575 62.100 -0.123 0.000 1.142 249 T CB -0.408 68.373 68.868 -0.145 0.000 0.866 249 T HN 0.258 nan 8.240 nan 0.000 0.444 250 L N 1.226 122.248 121.223 -0.335 0.000 2.046 250 L HA -0.007 4.334 4.340 0.001 0.000 0.208 250 L C 2.194 179.060 176.870 -0.006 0.000 1.077 250 L CA 1.751 56.378 54.840 -0.356 0.000 0.747 250 L CB -0.472 41.176 42.059 -0.685 0.000 0.896 250 L HN 0.102 nan 8.230 nan 0.000 0.432 251 K N -1.463 119.039 120.400 0.170 0.000 2.103 251 K HA -0.165 4.156 4.320 0.001 0.000 0.207 251 K C 2.016 178.677 176.600 0.102 0.000 1.048 251 K CA 1.448 57.873 56.287 0.229 0.000 0.930 251 K CB -0.227 32.375 32.500 0.169 0.000 0.716 251 K HN 0.274 nan 8.250 nan 0.000 0.444 252 M N 0.451 120.077 119.600 0.044 0.000 2.117 252 M HA -0.129 4.351 4.480 0.001 0.000 0.262 252 M C 2.296 178.606 176.300 0.017 0.000 1.065 252 M CA 1.323 56.639 55.300 0.026 0.000 1.114 252 M CB -0.645 31.961 32.600 0.011 0.000 1.361 252 M HN -0.042 nan 8.290 nan 0.000 0.408 253 V N 0.585 120.496 119.914 -0.005 0.000 2.295 253 V HA -0.257 3.864 4.120 0.001 0.000 0.246 253 V C 2.721 178.823 176.094 0.014 0.000 1.049 253 V CA 1.929 64.223 62.300 -0.011 0.000 1.024 253 V CB -1.347 30.443 31.823 -0.055 0.000 0.648 253 V HN 0.486 nan 8.190 nan 0.000 0.447 254 A N -0.248 122.604 122.820 0.054 0.000 1.883 254 A HA -0.199 4.122 4.320 0.001 0.000 0.217 254 A C 2.208 179.815 177.584 0.038 0.000 1.186 254 A CA 2.048 54.140 52.037 0.090 0.000 0.624 254 A CB -0.630 18.507 19.000 0.229 0.000 0.822 254 A HN 0.505 nan 8.150 nan 0.000 0.444 255 L N -0.768 120.472 121.223 0.028 0.000 2.083 255 L HA -0.154 4.187 4.340 0.001 0.000 0.209 255 L C 2.777 179.603 176.870 -0.073 0.000 1.083 255 L CA 1.651 56.478 54.840 -0.022 0.000 0.752 255 L CB -0.805 41.252 42.059 -0.003 0.000 0.899 255 L HN 0.359 nan 8.230 nan 0.000 0.433 256 T N -0.920 113.614 114.554 -0.033 0.000 2.708 256 T HA -0.236 4.115 4.350 0.001 0.000 0.266 256 T C 2.006 176.671 174.700 -0.058 0.000 1.037 256 T CA 1.493 63.573 62.100 -0.033 0.000 1.146 256 T CB -0.198 68.679 68.868 0.015 0.000 0.865 256 T HN 0.145 nan 8.240 nan 0.000 0.435 257 R N 1.292 121.770 120.500 -0.038 0.000 2.091 257 R HA 0.042 4.383 4.340 0.001 0.000 0.238 257 R C 2.168 178.413 176.300 -0.092 0.000 1.136 257 R CA 1.456 57.527 56.100 -0.047 0.000 0.959 257 R CB -1.026 29.268 30.300 -0.009 0.000 0.856 257 R HN 0.462 nan 8.270 nan 0.000 0.437 258 I N 0.007 120.526 120.570 -0.086 0.000 2.226 258 I HA -0.270 3.901 4.170 0.001 0.000 0.245 258 I C 2.034 178.011 176.117 -0.234 0.000 1.100 258 I CA 1.216 62.464 61.300 -0.087 0.000 1.374 258 I CB -0.192 37.793 38.000 -0.024 0.000 1.057 258 I HN 0.154 nan 8.210 nan 0.000 0.413 259 L N -0.244 120.739 121.223 -0.400 0.000 2.131 259 L HA -0.033 4.308 4.340 0.001 0.000 0.206 259 L C 0.870 177.586 176.870 -0.258 0.000 1.087 259 L CA 0.872 55.377 54.840 -0.558 0.000 0.767 259 L CB 0.048 41.806 42.059 -0.502 0.000 0.917 259 L HN 0.180 nan 8.230 nan 0.000 0.441 260 L N 0.785 121.901 121.223 -0.178 0.000 2.581 260 L HA 0.225 4.566 4.340 0.001 0.000 0.241 260 L C -1.577 175.195 176.870 -0.163 0.000 1.265 260 L CA -1.113 53.654 54.840 -0.123 0.000 0.954 260 L CB 0.878 42.906 42.059 -0.051 0.000 1.269 260 L HN -0.116 nan 8.230 nan 0.000 0.475 261 P HA -0.163 nan 4.420 nan 0.000 0.222 261 P C 0.502 177.590 177.300 -0.354 0.000 1.147 261 P CA 1.191 63.983 63.100 -0.514 0.000 0.790 261 P CB 0.122 31.076 31.700 -1.244 0.000 0.780 262 D N -1.184 119.094 120.400 -0.204 0.000 2.424 262 D HA 0.020 4.661 4.640 0.001 0.000 0.220 262 D C 0.298 176.601 176.300 0.005 0.000 1.150 262 D CA -0.342 53.644 54.000 -0.023 0.000 0.831 262 D CB -0.506 40.311 40.800 0.028 0.000 0.981 262 D HN 0.081 nan 8.370 nan 0.000 0.500 263 S N -0.364 115.334 115.700 -0.004 0.000 2.652 263 S HA 0.344 4.815 4.470 0.001 0.000 0.270 263 S C 0.228 174.860 174.600 0.054 0.000 1.243 263 S CA -0.939 57.282 58.200 0.034 0.000 0.999 263 S CB 0.900 64.125 63.200 0.041 0.000 0.973 263 S HN 0.005 nan 8.310 nan 0.000 0.544 264 N N 0.928 119.669 118.700 0.068 0.000 2.419 264 N HA 0.424 5.165 4.740 0.001 0.000 0.264 264 N C -1.060 174.493 175.510 0.073 0.000 1.031 264 N CA -0.153 52.944 53.050 0.078 0.000 0.951 264 N CB 0.563 39.092 38.487 0.070 0.000 1.101 264 N HN 0.600 nan 8.380 nan 0.000 0.488 265 I N 3.899 124.510 120.570 0.069 0.000 2.448 265 I HA 0.284 4.454 4.170 0.001 0.000 0.281 265 I C -2.345 173.803 176.117 0.052 0.000 1.027 265 I CA -2.083 59.250 61.300 0.054 0.000 1.111 265 I CB 2.213 40.237 38.000 0.040 0.000 1.236 265 I HN 0.120 nan 8.210 nan 0.000 0.452 266 P HA 0.119 nan 4.420 nan 0.000 0.271 266 P C -0.470 176.852 177.300 0.036 0.000 1.218 266 P CA -0.365 62.764 63.100 0.048 0.000 0.780 266 P CB 0.822 32.551 31.700 0.049 0.000 0.901 267 A N 2.244 125.087 122.820 0.037 0.000 2.415 267 A HA 0.432 4.753 4.320 0.001 0.000 0.309 267 A C 0.657 178.271 177.584 0.050 0.000 1.356 267 A CA -0.190 51.868 52.037 0.035 0.000 0.998 267 A CB -0.961 18.060 19.000 0.035 0.000 1.145 267 A HN 0.581 nan 8.150 nan 0.000 0.545 268 T N 0.112 114.694 114.554 0.048 0.000 2.899 268 T HA 0.224 4.574 4.350 0.001 0.000 0.295 268 T C 1.252 176.004 174.700 0.086 0.000 1.033 268 T CA 0.403 62.542 62.100 0.065 0.000 1.084 268 T CB 0.708 69.607 68.868 0.052 0.000 0.979 268 T HN 0.405 nan 8.240 nan 0.000 0.532 269 T N 1.889 116.519 114.554 0.126 0.000 2.881 269 T HA -0.035 4.315 4.350 0.001 0.000 0.270 269 T C 2.334 177.125 174.700 0.152 0.000 1.068 269 T CA 1.213 63.410 62.100 0.162 0.000 1.131 269 T CB -0.670 68.328 68.868 0.216 0.000 0.871 269 T HN 0.828 nan 8.240 nan 0.000 0.479 270 A N 1.714 124.582 122.820 0.081 0.000 1.933 270 A HA -0.056 4.265 4.320 0.001 0.000 0.218 270 A C 2.282 179.823 177.584 -0.070 0.000 1.175 270 A CA 1.180 53.104 52.037 -0.189 0.000 0.628 270 A CB -0.508 18.272 19.000 -0.367 0.000 0.814 270 A HN 0.303 nan 8.150 nan 0.000 0.444 271 M N -0.599 119.020 119.600 0.032 0.000 2.159 271 M HA -0.110 4.371 4.480 0.001 0.000 0.263 271 M C 2.206 178.589 176.300 0.138 0.000 1.063 271 M CA 1.555 56.947 55.300 0.153 0.000 1.110 271 M CB -1.677 31.020 32.600 0.162 0.000 1.374 271 M HN 0.485 nan 8.290 nan 0.000 0.411 272 G N -1.176 107.672 108.800 0.081 0.000 2.572 272 G HA2 -0.085 3.875 3.960 0.001 0.000 0.216 272 G HA3 -0.085 3.875 3.960 0.001 0.000 0.216 272 G C 1.481 176.392 174.900 0.019 0.000 1.133 272 G CA 0.918 46.044 45.100 0.043 0.000 0.791 272 G HN 0.409 nan 8.290 nan 0.000 0.538 273 T N 1.286 115.856 114.554 0.026 0.000 2.939 273 T HA -0.008 4.343 4.350 0.001 0.000 0.254 273 T C 2.400 177.078 174.700 -0.036 0.000 1.041 273 T CA 0.946 63.059 62.100 0.022 0.000 1.142 273 T CB -0.079 68.834 68.868 0.075 0.000 0.874 273 T HN 0.492 nan 8.240 nan 0.000 0.452 274 I N -0.754 119.781 120.570 -0.059 0.000 2.617 274 I HA 0.205 4.375 4.170 0.001 0.000 0.256 274 I C -0.000 176.034 176.117 -0.138 0.000 1.167 274 I CA 0.464 61.720 61.300 -0.074 0.000 1.469 274 I CB 0.065 38.048 38.000 -0.029 0.000 1.098 274 I HN -0.111 nan 8.210 nan 0.000 0.436 275 V N 1.991 121.770 119.914 -0.224 0.000 2.623 275 V HA 0.420 4.541 4.120 0.001 0.000 0.304 275 V C -2.534 173.409 176.094 -0.251 0.000 1.054 275 V CA -1.506 60.580 62.300 -0.357 0.000 0.882 275 V CB 1.679 32.975 31.823 -0.879 0.000 1.002 275 V HN -0.012 nan 8.190 nan 0.000 0.424 276 P HA 0.233 nan 4.420 nan 0.000 0.263 276 P C 0.898 178.121 177.300 -0.129 0.000 1.195 276 P CA 1.328 64.357 63.100 -0.118 0.000 0.762 276 P CB 0.521 32.164 31.700 -0.094 0.000 0.799 277 G N 2.950 111.701 108.800 -0.082 0.000 2.148 277 G HA2 -0.265 3.695 3.960 0.001 0.000 0.254 277 G HA3 -0.265 3.695 3.960 0.001 0.000 0.254 277 G C 1.214 176.079 174.900 -0.057 0.000 0.981 277 G CA 0.169 45.233 45.100 -0.060 0.000 0.670 277 G HN 0.711 nan 8.290 nan 0.000 0.528 278 G N -0.043 108.708 108.800 -0.082 0.000 2.422 278 G HA2 -0.115 3.845 3.960 0.001 0.000 0.218 278 G HA3 -0.115 3.845 3.960 0.001 0.000 0.218 278 G C 1.681 176.680 174.900 0.165 0.000 1.146 278 G CA 1.393 46.508 45.100 0.025 0.000 0.769 278 G HN 0.611 nan 8.290 nan 0.000 0.547 279 R N 0.239 120.791 120.500 0.088 0.000 2.075 279 R HA -0.007 4.334 4.340 0.001 0.000 0.232 279 R C 2.556 178.888 176.300 0.053 0.000 1.126 279 R CA 1.397 57.541 56.100 0.074 0.000 0.963 279 R CB -0.218 30.117 30.300 0.058 0.000 0.858 279 R HN 0.331 nan 8.270 nan 0.000 0.435 280 E N 0.774 120.997 120.200 0.038 0.000 2.077 280 E HA -0.158 4.193 4.350 0.001 0.000 0.193 280 E C 1.876 178.489 176.600 0.021 0.000 0.989 280 E CA 1.119 57.533 56.400 0.023 0.000 0.800 280 E CB -0.165 29.543 29.700 0.013 0.000 0.746 280 E HN 0.293 nan 8.360 nan 0.000 0.452 281 I N 0.635 121.230 120.570 0.041 0.000 2.208 281 I HA -0.292 3.879 4.170 0.001 0.000 0.245 281 I C 2.072 178.177 176.117 -0.020 0.000 1.097 281 I CA 1.393 62.712 61.300 0.032 0.000 1.363 281 I CB -0.396 37.687 38.000 0.138 0.000 1.051 281 I HN 0.135 nan 8.210 nan 0.000 0.413 282 T N 1.089 115.650 114.554 0.011 0.000 2.821 282 T HA -0.089 4.262 4.350 0.001 0.000 0.267 282 T C 1.905 176.583 174.700 -0.037 0.000 1.046 282 T CA 1.037 63.105 62.100 -0.053 0.000 1.139 282 T CB -0.284 68.570 68.868 -0.024 0.000 0.871 282 T HN 0.254 nan 8.240 nan 0.000 0.454 283 L N 0.378 121.596 121.223 -0.007 0.000 2.353 283 L HA -0.019 4.321 4.340 0.001 0.000 0.220 283 L C 2.389 179.256 176.870 -0.005 0.000 1.133 283 L CA 1.144 55.984 54.840 0.000 0.000 0.798 283 L CB -0.292 41.772 42.059 0.008 0.000 0.922 283 L HN 0.159 nan 8.230 nan 0.000 0.445 284 R N -1.848 118.641 120.500 -0.018 0.000 2.393 284 R HA 0.144 4.485 4.340 0.001 0.000 0.244 284 R C 0.681 176.967 176.300 -0.023 0.000 0.920 284 R CA -0.109 55.983 56.100 -0.014 0.000 1.076 284 R CB 0.280 30.574 30.300 -0.011 0.000 1.119 284 R HN 0.272 nan 8.270 nan 0.000 0.524 285 C N -0.591 118.678 119.300 -0.052 0.000 3.098 285 C HA 0.445 4.905 4.460 0.001 0.000 0.265 285 C C 1.267 176.257 174.990 0.001 0.000 1.572 285 C CA -0.079 58.908 59.018 -0.052 0.000 1.788 285 C CB 0.490 28.065 27.740 -0.275 0.000 2.982 285 C HN 0.751 nan 8.230 nan 0.000 0.532 286 G N 0.659 109.465 108.800 0.009 0.000 2.624 286 G HA2 0.122 4.083 3.960 0.001 0.000 0.190 286 G HA3 0.122 4.083 3.960 0.001 0.000 0.190 286 G C 0.183 175.093 174.900 0.018 0.000 1.008 286 G CA 0.181 45.293 45.100 0.021 0.000 0.731 286 G HN 0.774 nan 8.290 nan 0.000 0.478 287 A N 0.864 123.688 122.820 0.008 0.000 2.351 287 A HA 0.636 4.957 4.320 0.001 0.000 0.257 287 A C 0.932 178.534 177.584 0.031 0.000 1.087 287 A CA 0.681 52.729 52.037 0.019 0.000 0.798 287 A CB 0.312 19.319 19.000 0.011 0.000 1.033 287 A HN 1.073 nan 8.150 nan 0.000 0.488 288 N N 0.016 118.745 118.700 0.049 0.000 2.142 288 N HA 0.148 4.889 4.740 0.001 0.000 0.233 288 N C -1.064 174.494 175.510 0.080 0.000 1.335 288 N CA 0.130 53.214 53.050 0.057 0.000 0.837 288 N CB 0.375 38.912 38.487 0.083 0.000 1.238 288 N HN 0.269 nan 8.380 nan 0.000 0.501 289 V N 1.365 121.327 119.914 0.079 0.000 2.925 289 V HA 0.615 4.736 4.120 0.001 0.000 0.311 289 V C -0.863 175.269 176.094 0.064 0.000 1.104 289 V CA -0.879 61.479 62.300 0.096 0.000 0.954 289 V CB 2.593 34.482 31.823 0.110 0.000 1.022 289 V HN 0.196 nan 8.190 nan 0.000 0.427 290 I N 2.905 123.511 120.570 0.061 0.000 2.769 290 I HA 0.612 4.783 4.170 0.001 0.000 0.298 290 I C -1.237 174.909 176.117 0.048 0.000 1.128 290 I CA -0.819 60.512 61.300 0.051 0.000 1.031 290 I CB 2.335 40.361 38.000 0.043 0.000 1.235 290 I HN 0.654 nan 8.210 nan 0.000 0.423 291 M N 8.936 128.566 119.600 0.050 0.000 2.158 291 M HA 0.408 4.888 4.480 0.001 0.000 0.326 291 M C -2.452 173.883 176.300 0.057 0.000 1.014 291 M CA -1.923 53.404 55.300 0.044 0.000 0.961 291 M CB 0.780 33.407 32.600 0.046 0.000 1.327 291 M HN 0.168 nan 8.290 nan 0.000 0.393 292 P HA 0.026 nan 4.420 nan 0.000 0.268 292 P C -0.454 176.921 177.300 0.125 0.000 1.205 292 P CA -0.134 63.020 63.100 0.091 0.000 0.771 292 P CB 0.521 32.277 31.700 0.092 0.000 0.858 293 N N 2.324 121.101 118.700 0.127 0.000 2.452 293 N HA -0.047 4.694 4.740 0.001 0.000 0.266 293 N C -0.190 175.441 175.510 0.202 0.000 1.175 293 N CA 0.092 53.211 53.050 0.115 0.000 0.945 293 N CB -0.106 38.417 38.487 0.060 0.000 1.063 293 N HN 0.600 nan 8.380 nan 0.000 0.472 294 W N 4.201 125.454 121.300 -0.078 0.000 2.771 294 W HA 0.134 4.795 4.660 0.002 0.000 0.412 294 W C -0.652 175.817 176.519 -0.084 0.000 0.965 294 W CA -0.286 57.001 57.345 -0.097 0.000 2.045 294 W CB 0.592 29.992 29.460 -0.100 0.000 1.176 294 W HN 0.292 nan 8.180 nan 0.000 0.634 295 T N 4.426 118.949 114.554 -0.052 0.000 2.851 295 T HA 0.131 4.482 4.350 0.001 0.000 0.298 295 T C -2.201 172.388 174.700 -0.185 0.000 0.977 295 T CA -0.721 61.325 62.100 -0.090 0.000 1.126 295 T CB 1.161 69.981 68.868 -0.080 0.000 0.916 295 T HN -0.050 nan 8.240 nan 0.000 0.529 296 P HA 0.251 nan 4.420 nan 0.000 0.276 296 P C -0.503 176.654 177.300 -0.239 0.000 1.244 296 P CA -0.636 62.326 63.100 -0.230 0.000 0.801 296 P CB 0.577 32.182 31.700 -0.158 0.000 1.006 297 S N 2.329 117.852 115.700 -0.295 0.000 2.572 297 S HA 0.165 4.636 4.470 0.001 0.000 0.279 297 S C -1.430 172.853 174.600 -0.529 0.000 1.341 297 S CA -0.576 57.411 58.200 -0.356 0.000 1.043 297 S CB -0.532 62.499 63.200 -0.283 0.000 0.887 297 S HN 0.486 nan 8.310 nan 0.000 0.516 298 P HA 0.211 nan 4.420 nan 0.000 0.254 298 P C -0.286 176.696 177.300 -0.530 0.000 1.494 298 P CA 0.118 62.898 63.100 -0.533 0.000 0.961 298 P CB -0.197 31.241 31.700 -0.436 0.000 1.493 299 Y N -0.429 119.625 120.300 -0.411 0.000 2.436 299 Y HA 0.185 4.736 4.550 0.001 0.000 0.288 299 Y C 2.856 178.456 175.900 -0.500 0.000 1.112 299 Y CA -0.196 57.457 58.100 -0.745 0.000 1.220 299 Y CB -0.312 37.432 38.460 -1.192 0.000 1.073 299 Y HN -0.140 nan 8.280 nan 0.000 0.552 300 R N 1.684 122.074 120.500 -0.182 0.000 2.140 300 R HA -0.294 4.046 4.340 0.001 0.000 0.250 300 R C 2.124 178.389 176.300 -0.057 0.000 1.150 300 R CA 2.484 58.523 56.100 -0.102 0.000 0.966 300 R CB -0.320 29.901 30.300 -0.133 0.000 0.869 300 R HN 0.579 nan 8.270 nan 0.000 0.445 301 Q N -0.104 119.620 119.800 -0.126 0.000 2.364 301 Q HA -0.116 4.224 4.340 0.001 0.000 0.207 301 Q C 1.704 177.693 176.000 -0.019 0.000 0.970 301 Q CA 1.090 56.822 55.803 -0.118 0.000 0.888 301 Q CB -0.049 28.553 28.738 -0.226 0.000 0.951 301 Q HN 0.448 nan 8.270 nan 0.000 0.469 302 L N -0.588 120.660 121.223 0.041 0.000 2.567 302 L HA 0.145 4.486 4.340 0.001 0.000 0.225 302 L C 0.368 177.408 176.870 0.284 0.000 1.119 302 L CA -0.113 54.828 54.840 0.167 0.000 0.871 302 L CB 0.095 42.308 42.059 0.257 0.000 1.036 302 L HN 0.171 nan 8.230 nan 0.000 0.459 303 Y N 2.108 122.491 120.300 0.138 0.000 2.724 303 Y HA 0.194 4.745 4.550 0.001 0.000 0.332 303 Y C 0.266 176.153 175.900 -0.022 0.000 1.276 303 Y CA -0.445 57.713 58.100 0.096 0.000 1.597 303 Y CB -0.033 38.494 38.460 0.111 0.000 1.584 303 Y HN 0.049 nan 8.280 nan 0.000 0.478 304 Q N 5.918 125.634 119.800 -0.140 0.000 2.706 304 Q HA 0.199 4.540 4.340 0.001 0.000 0.250 304 Q C 1.029 176.935 176.000 -0.156 0.000 1.120 304 Q CA -0.054 55.689 55.803 -0.100 0.000 0.972 304 Q CB 0.834 29.618 28.738 0.078 0.000 1.173 304 Q HN 0.884 nan 8.270 nan 0.000 0.522 305 L N 0.789 121.795 121.223 -0.361 0.000 2.042 305 L HA -0.152 4.189 4.340 0.001 0.000 0.210 305 L C 0.454 177.373 176.870 0.081 0.000 1.076 305 L CA 1.536 56.242 54.840 -0.225 0.000 0.749 305 L CB -0.391 41.544 42.059 -0.208 0.000 0.893 305 L HN 0.405 nan 8.230 nan 0.000 0.432 306 Y N -3.594 116.810 120.300 0.173 0.000 2.588 306 Y HA 0.708 5.258 4.550 0.001 0.000 0.343 306 Y C -2.962 172.973 175.900 0.058 0.000 1.065 306 Y CA -3.653 54.547 58.100 0.166 0.000 1.038 306 Y CB -0.025 38.464 38.460 0.049 0.000 1.297 306 Y HN -0.313 nan 8.280 nan 0.000 0.467 307 P HA 0.319 nan 4.420 nan 0.000 0.276 307 P C 0.511 177.874 177.300 0.106 0.000 1.252 307 P CA 0.698 63.784 63.100 -0.024 0.000 0.802 307 P CB 1.359 32.955 31.700 -0.174 0.000 1.035 308 G N -0.175 108.668 108.800 0.071 0.000 2.148 308 G HA2 -0.271 3.689 3.960 0.001 0.000 0.254 308 G HA3 -0.271 3.689 3.960 0.001 0.000 0.254 308 G C 0.224 175.208 174.900 0.140 0.000 0.981 308 G CA 0.303 45.458 45.100 0.091 0.000 0.670 308 G HN 0.792 nan 8.290 nan 0.000 0.528 309 K N 1.263 121.755 120.400 0.154 0.000 2.447 309 K HA 0.384 4.705 4.320 0.001 0.000 0.281 309 K C 1.599 178.289 176.600 0.151 0.000 1.031 309 K CA -0.440 55.959 56.287 0.186 0.000 1.019 309 K CB 0.095 32.621 32.500 0.044 0.000 0.918 309 K HN 0.585 nan 8.250 nan 0.000 0.476 310 I N 1.258 121.919 120.570 0.152 0.000 2.938 310 I HA -0.026 4.145 4.170 0.001 0.000 0.285 310 I C 0.456 176.641 176.117 0.113 0.000 1.182 310 I CA -0.921 60.449 61.300 0.118 0.000 1.388 310 I CB 0.355 38.409 38.000 0.090 0.000 1.390 310 I HN 0.963 nan 8.210 nan 0.000 0.600 311 C N 1.047 120.414 119.300 0.113 0.000 5.319 311 C HA -0.195 4.265 4.460 0.001 0.000 0.239 311 C C 2.069 177.105 174.990 0.077 0.000 1.472 311 C CA 0.414 59.486 59.018 0.091 0.000 1.403 311 C CB -2.891 24.891 27.740 0.071 0.000 2.126 311 C HN 0.865 nan 8.230 nan 0.000 0.613 312 V N -0.435 119.534 119.914 0.092 0.000 2.380 312 V HA -0.247 3.874 4.120 0.001 0.000 0.251 312 V C 1.776 177.805 176.094 -0.108 0.000 1.063 312 V CA 3.005 65.297 62.300 -0.014 0.000 1.055 312 V CB -0.432 31.372 31.823 -0.032 0.000 0.657 312 V HN 0.629 nan 8.190 nan 0.000 0.455 313 F N -0.929 119.003 119.950 -0.030 0.000 2.797 313 F HA 0.180 4.708 4.527 0.001 0.000 0.302 313 F C 1.275 177.049 175.800 -0.043 0.000 1.130 313 F CA -0.148 57.830 58.000 -0.037 0.000 1.387 313 F CB 0.091 39.074 39.000 -0.028 0.000 1.107 313 F HN 0.142 nan 8.300 nan 0.000 0.577 314 E N 0.863 121.121 120.200 0.096 0.000 2.318 314 E HA 0.147 4.498 4.350 0.001 0.000 0.265 314 E C 0.157 176.739 176.600 -0.030 0.000 1.069 314 E CA -0.476 55.949 56.400 0.041 0.000 0.893 314 E CB 0.699 30.420 29.700 0.034 0.000 1.076 314 E HN 0.112 nan 8.360 nan 0.000 0.414 315 K N 1.446 121.823 120.400 -0.038 0.000 2.469 315 K HA -0.072 4.249 4.320 0.001 0.000 0.274 315 K C 0.569 177.078 176.600 -0.153 0.000 0.983 315 K CA 0.281 56.516 56.287 -0.086 0.000 0.974 315 K CB 0.281 32.746 32.500 -0.059 0.000 0.913 315 K HN 0.486 nan 8.250 nan 0.000 0.493 316 D N -0.007 120.250 120.400 -0.240 0.000 2.349 316 D HA -0.092 4.549 4.640 0.001 0.000 0.224 316 D C 0.969 176.890 176.300 -0.632 0.000 1.029 316 D CA 0.544 54.321 54.000 -0.373 0.000 0.879 316 D CB -0.019 40.543 40.800 -0.396 0.000 0.906 316 D HN 0.528 nan 8.370 nan 0.000 0.528 317 T N -4.401 109.851 114.554 -0.504 0.000 3.105 317 T HA 0.535 4.885 4.350 0.001 0.000 0.253 317 T C 1.731 176.359 174.700 -0.119 0.000 1.047 317 T CA 0.063 61.800 62.100 -0.604 0.000 0.944 317 T CB 0.395 69.007 68.868 -0.427 0.000 1.016 317 T HN 0.141 nan 8.240 nan 0.000 0.544 318 A N 0.638 123.421 122.820 -0.061 0.000 1.969 318 A HA 0.054 4.374 4.320 0.001 0.000 0.218 318 A C 2.415 180.071 177.584 0.120 0.000 1.169 318 A CA 1.012 53.080 52.037 0.053 0.000 0.635 318 A CB -1.201 17.813 19.000 0.024 0.000 0.810 318 A HN 0.693 nan 8.150 nan 0.000 0.445 319 C N -0.809 118.578 119.300 0.145 0.000 2.450 319 C HA 0.090 4.550 4.460 0.001 0.000 0.279 319 C C 2.486 177.580 174.990 0.173 0.000 1.335 319 C CA 0.432 59.544 59.018 0.155 0.000 1.749 319 C CB -1.217 26.616 27.740 0.154 0.000 1.963 319 C HN 0.613 nan 8.230 nan 0.000 0.501 320 I N 1.561 122.275 120.570 0.241 0.000 2.163 320 I HA -0.108 4.063 4.170 0.001 0.000 0.240 320 I C -0.439 175.775 176.117 0.163 0.000 1.081 320 I CA 1.661 63.045 61.300 0.141 0.000 1.353 320 I CB -1.608 36.395 38.000 0.005 0.000 1.054 320 I HN 0.167 nan 8.210 nan 0.000 0.407 321 P HA -0.181 nan 4.420 nan 0.000 0.216 321 P C 1.888 179.256 177.300 0.114 0.000 1.150 321 P CA 1.306 64.511 63.100 0.175 0.000 0.837 321 P CB -0.151 31.674 31.700 0.210 0.000 0.786 322 C N -0.221 119.144 119.300 0.108 0.000 2.429 322 C HA -0.093 4.368 4.460 0.001 0.000 0.277 322 C C 2.747 177.775 174.990 0.063 0.000 1.262 322 C CA 1.320 60.384 59.018 0.077 0.000 1.733 322 C CB -1.548 26.236 27.740 0.073 0.000 2.010 322 C HN 0.203 nan 8.230 nan 0.000 0.483 323 V N 0.124 120.078 119.914 0.068 0.000 2.626 323 V HA -0.132 3.989 4.120 0.001 0.000 0.252 323 V C 2.233 178.351 176.094 0.041 0.000 1.067 323 V CA 1.995 64.325 62.300 0.050 0.000 1.081 323 V CB -0.911 30.941 31.823 0.048 0.000 0.686 323 V HN 0.448 nan 8.190 nan 0.000 0.468 324 M N 0.962 120.591 119.600 0.048 0.000 2.080 324 M HA -0.142 4.339 4.480 0.001 0.000 0.260 324 M C 2.264 178.582 176.300 0.030 0.000 1.068 324 M CA 2.472 57.795 55.300 0.038 0.000 1.109 324 M CB -1.334 31.295 32.600 0.048 0.000 1.342 324 M HN 0.568 nan 8.290 nan 0.000 0.405 325 K N 0.040 120.462 120.400 0.037 0.000 2.026 325 K HA -0.165 4.156 4.320 0.001 0.000 0.208 325 K C 2.151 178.765 176.600 0.023 0.000 1.048 325 K CA 1.364 57.668 56.287 0.029 0.000 0.929 325 K CB -0.195 32.325 32.500 0.033 0.000 0.713 325 K HN 0.257 nan 8.250 nan 0.000 0.439 326 M N 0.916 120.531 119.600 0.025 0.000 2.082 326 M HA -0.209 4.272 4.480 0.001 0.000 0.258 326 M C 1.941 178.249 176.300 0.013 0.000 1.069 326 M CA 1.725 57.037 55.300 0.020 0.000 1.102 326 M CB -0.178 32.437 32.600 0.025 0.000 1.336 326 M HN 0.216 nan 8.290 nan 0.000 0.404 327 I N 0.138 120.715 120.570 0.012 0.000 2.208 327 I HA -0.297 3.874 4.170 0.001 0.000 0.245 327 I C 2.393 178.511 176.117 0.001 0.000 1.097 327 I CA 1.629 62.930 61.300 0.002 0.000 1.363 327 I CB -0.485 37.512 38.000 -0.004 0.000 1.051 327 I HN 0.388 nan 8.210 nan 0.000 0.413 328 E N 1.520 121.723 120.200 0.005 0.000 2.047 328 E HA -0.220 4.130 4.350 0.001 0.000 0.191 328 E C 2.040 178.643 176.600 0.005 0.000 0.987 328 E CA 1.491 57.894 56.400 0.004 0.000 0.799 328 E CB -0.365 29.340 29.700 0.007 0.000 0.752 328 E HN 0.503 nan 8.360 nan 0.000 0.449 329 L N -0.948 120.279 121.223 0.007 0.000 2.275 329 L HA 0.044 4.385 4.340 0.001 0.000 0.215 329 L C 1.911 178.785 176.870 0.006 0.000 1.119 329 L CA 1.419 56.263 54.840 0.007 0.000 0.790 329 L CB -0.569 41.495 42.059 0.008 0.000 0.919 329 L HN 0.079 nan 8.230 nan 0.000 0.443 330 L N 0.859 122.085 121.223 0.005 0.000 2.610 330 L HA 0.234 4.574 4.340 0.001 0.000 0.232 330 L C 1.558 178.430 176.870 0.003 0.000 1.149 330 L CA 0.555 55.397 54.840 0.004 0.000 0.872 330 L CB -0.851 41.210 42.059 0.004 0.000 0.992 330 L HN 0.671 nan 8.230 nan 0.000 0.447 331 G N 0.531 109.332 108.800 0.002 0.000 2.176 331 G HA2 -0.236 3.725 3.960 0.001 0.000 0.252 331 G HA3 -0.236 3.725 3.960 0.001 0.000 0.252 331 G C 0.299 175.198 174.900 -0.003 0.000 1.024 331 G CA -0.031 45.070 45.100 0.001 0.000 0.755 331 G HN 0.222 nan 8.290 nan 0.000 0.507 332 R N -0.838 119.658 120.500 -0.007 0.000 2.893 332 R HA 0.791 5.132 4.340 0.001 0.000 0.245 332 R C -0.188 176.100 176.300 -0.020 0.000 1.192 332 R CA -0.609 55.482 56.100 -0.015 0.000 1.077 332 R CB 1.095 31.383 30.300 -0.020 0.000 1.253 332 R HN 0.142 nan 8.270 nan 0.000 0.505 333 K N 1.340 121.719 120.400 -0.035 0.000 2.375 333 K HA 0.493 4.814 4.320 0.001 0.000 0.249 333 K C -2.551 174.016 176.600 -0.056 0.000 0.942 333 K CA -1.772 54.494 56.287 -0.035 0.000 0.806 333 K CB 2.274 34.756 32.500 -0.031 0.000 1.227 333 K HN 0.548 nan 8.250 nan 0.000 0.430 334 P HA 0.180 nan 4.420 nan 0.000 0.274 334 P C 0.157 177.424 177.300 -0.055 0.000 1.231 334 P CA -0.114 62.960 63.100 -0.043 0.000 0.790 334 P CB 0.523 32.218 31.700 -0.008 0.000 0.951 335 G N 1.580 110.336 108.800 -0.074 0.000 2.353 335 G HA2 0.039 3.999 3.960 0.001 0.000 0.239 335 G HA3 0.039 3.999 3.960 0.001 0.000 0.239 335 G C 1.124 176.089 174.900 0.109 0.000 1.295 335 G CA -0.460 44.648 45.100 0.013 0.000 0.884 335 G HN 0.362 nan 8.290 nan 0.000 0.537 336 R N 0.714 121.288 120.500 0.122 0.000 2.223 336 R HA 0.149 4.489 4.340 0.001 0.000 0.198 336 R C 0.776 177.141 176.300 0.108 0.000 0.984 336 R CA 1.093 57.247 56.100 0.090 0.000 1.018 336 R CB -0.382 29.952 30.300 0.056 0.000 0.945 336 R HN 0.922 nan 8.270 nan 0.000 0.479 337 D N -2.853 117.637 120.400 0.150 0.000 2.784 337 D HA 0.105 4.746 4.640 0.001 0.000 0.256 337 D C 0.533 176.991 176.300 0.264 0.000 1.129 337 D CA -0.902 53.171 54.000 0.121 0.000 1.102 337 D CB -0.310 40.495 40.800 0.008 0.000 1.330 337 D HN -0.043 nan 8.370 nan 0.000 0.626 338 W N -0.016 121.274 121.300 -0.017 0.000 2.825 338 W HA 0.297 4.958 4.660 0.001 0.000 0.243 338 W C 1.402 177.830 176.519 -0.152 0.000 1.293 338 W CA 0.774 58.089 57.345 -0.049 0.000 1.403 338 W CB -1.388 28.046 29.460 -0.043 0.000 1.134 338 W HN 0.778 nan 8.180 nan 0.000 0.666 339 G N 0.437 109.188 108.800 -0.082 0.000 2.273 339 G HA2 -0.158 3.802 3.960 0.001 0.000 0.280 339 G HA3 -0.158 3.802 3.960 0.001 0.000 0.280 339 G C 0.741 175.451 174.900 -0.317 0.000 1.047 339 G CA -0.019 44.657 45.100 -0.707 0.000 0.869 339 G HN 0.542 nan 8.290 nan 0.000 0.502 340 G N -1.030 107.729 108.800 -0.067 0.000 2.634 340 G HA2 0.468 4.429 3.960 0.001 0.000 0.255 340 G HA3 0.468 4.429 3.960 0.001 0.000 0.255 340 G C 0.441 175.329 174.900 -0.020 0.000 1.205 340 G CA -0.098 45.006 45.100 0.006 0.000 0.884 340 G HN 0.677 nan 8.290 nan 0.000 0.549 341 R N 0.074 120.584 120.500 0.016 0.000 2.489 341 R HA 0.152 4.492 4.340 0.001 0.000 0.287 341 R C -0.355 175.946 176.300 0.001 0.000 1.053 341 R CA 0.204 56.314 56.100 0.016 0.000 1.036 341 R CB 0.215 30.537 30.300 0.037 0.000 0.966 341 R HN 0.345 nan 8.270 nan 0.000 0.432 342 K N 4.873 125.270 120.400 -0.005 0.000 2.419 342 K HA 0.216 4.536 4.320 0.001 0.000 0.244 342 K C -0.522 176.033 176.600 -0.075 0.000 1.045 342 K CA -0.428 55.841 56.287 -0.031 0.000 1.004 342 K CB 1.317 33.813 32.500 -0.007 0.000 1.376 342 K HN 0.434 nan 8.250 nan 0.000 0.460 343 R N 1.235 121.640 120.500 -0.157 0.000 2.537 343 R HA 0.130 4.470 4.340 0.001 0.000 0.280 343 R C -0.232 175.798 176.300 -0.450 0.000 1.058 343 R CA -0.185 55.739 56.100 -0.294 0.000 1.057 343 R CB 0.703 30.742 30.300 -0.434 0.000 0.973 343 R HN 0.180 nan 8.270 nan 0.000 0.438 344 V N 5.801 125.545 119.914 -0.284 0.000 2.311 344 V HA 0.224 4.344 4.120 0.001 0.000 0.275 344 V C -0.267 175.720 176.094 -0.178 0.000 1.022 344 V CA -0.548 61.633 62.300 -0.199 0.000 0.830 344 V CB 0.392 32.269 31.823 0.089 0.000 1.012 344 V HN 0.539 nan 8.190 nan 0.000 0.452 345 F N 4.431 124.427 119.950 0.078 0.000 2.456 345 F HA 0.429 4.957 4.527 0.000 0.000 0.358 345 F C 1.048 176.889 175.800 0.070 0.000 1.095 345 F CA -0.056 57.980 58.000 0.061 0.000 1.216 345 F CB 0.606 39.629 39.000 0.038 0.000 1.125 345 F HN 0.648 nan 8.300 nan 0.000 0.549 346 E N 0.158 120.506 120.200 0.247 0.000 2.417 346 E HA 0.639 4.989 4.350 0.001 0.000 0.200 346 E C -0.901 175.778 176.600 0.130 0.000 0.791 346 E CA -1.025 55.477 56.400 0.171 0.000 0.911 346 E CB 1.204 31.008 29.700 0.173 0.000 1.936 346 E HN 0.447 nan 8.360 nan 0.000 0.395 347 T N 0.000 114.614 114.554 0.100 0.000 3.816 347 T HA 0.000 4.351 4.350 0.001 0.000 0.228 347 T CA 0.000 62.141 62.100 0.068 0.000 1.349 347 T CB 0.000 68.897 68.868 0.049 0.000 0.612 347 T HN 0.000 nan 8.240 nan 0.000 0.658