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 3fyt_1_F DATA FIRST_RESID 7 DATA SEQUENCE SLEELKKYKP KKTARPDFSD FWKKSLEELR QVEAEPTLES YDYPVKGVKV DATA SEQUENCE YRLTYQSFGH SKIEGFYAVP DQTGPHPALV RFHGYNASYD GGIHDIVNWA DATA SEQUENCE LHGYATFGML VRGQGGSEDT SVTPGGHALG WMTKGILSKD TYYYRGVYLD DATA SEQUENCE AVRALEVIQS FPEVDEHRIG VIGGAQGGAL AIAAAALSDI PKVVVADYPY DATA SEQUENCE LSNFERAVDV ALEQPYLEIN SYFRRNSDPK VEEKAFETLS YFDLINLAGW DATA SEQUENCE VKQPTLMAIG LIDKITPPST VFAAYNHLET DKDLKVYRYF GHEFIPAFQT DATA SEQUENCE EKLSFLQKHL L 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.489 174.600 -0.185 0.000 1.055 7 S CA 0.000 58.119 58.200 -0.135 0.000 1.107 7 S CB 0.000 63.141 63.200 -0.099 0.000 0.593 8 L N 1.499 122.622 121.223 -0.166 0.000 2.079 8 L HA 0.034 4.373 4.340 -0.000 0.000 0.210 8 L C 2.566 179.333 176.870 -0.172 0.000 1.081 8 L CA 2.467 57.190 54.840 -0.195 0.000 0.752 8 L CB -0.680 41.313 42.059 -0.110 0.000 0.896 8 L HN 0.952 nan 8.230 nan 0.000 0.433 9 E N -0.167 119.965 120.200 -0.113 0.000 2.106 9 E HA -0.239 4.110 4.350 -0.000 0.000 0.192 9 E C 1.888 178.437 176.600 -0.086 0.000 0.984 9 E CA 1.613 57.968 56.400 -0.077 0.000 0.806 9 E CB 0.081 29.748 29.700 -0.054 0.000 0.750 9 E HN 0.699 nan 8.360 nan 0.000 0.458 10 E N 0.251 120.381 120.200 -0.117 0.000 2.076 10 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 10 E C 2.421 178.940 176.600 -0.135 0.000 0.979 10 E CA 0.398 56.736 56.400 -0.103 0.000 0.807 10 E CB -0.009 29.621 29.700 -0.118 0.000 0.761 10 E HN 0.218 nan 8.360 nan 0.000 0.454 11 L N 1.271 122.315 121.223 -0.299 0.000 2.042 11 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 11 L C 2.280 178.919 176.870 -0.386 0.000 1.076 11 L CA 1.371 55.875 54.840 -0.561 0.000 0.749 11 L CB -0.339 41.005 42.059 -1.193 0.000 0.893 11 L HN 0.063 nan 8.230 nan 0.000 0.432 12 K N 0.012 120.285 120.400 -0.212 0.000 2.280 12 K HA -0.152 4.168 4.320 -0.000 0.000 0.202 12 K C 1.549 178.229 176.600 0.134 0.000 1.047 12 K CA 1.022 57.381 56.287 0.120 0.000 0.942 12 K CB 0.033 32.589 32.500 0.093 0.000 0.739 12 K HN 0.384 nan 8.250 nan 0.000 0.457 13 K N -0.434 120.006 120.400 0.066 0.000 2.374 13 K HA 0.027 4.347 4.320 -0.000 0.000 0.202 13 K C -0.204 176.449 176.600 0.088 0.000 1.040 13 K CA -0.288 56.036 56.287 0.061 0.000 1.085 13 K CB 0.343 32.859 32.500 0.028 0.000 0.873 13 K HN 0.000 nan 8.250 nan 0.000 0.539 14 Y N 3.582 123.868 120.300 -0.024 0.000 2.650 14 Y HA 0.002 4.552 4.550 -0.000 0.000 0.342 14 Y C -0.198 175.694 175.900 -0.013 0.000 1.110 14 Y CA -0.069 58.017 58.100 -0.024 0.000 1.438 14 Y CB 0.172 38.612 38.460 -0.033 0.000 1.181 14 Y HN -0.186 nan 8.280 nan 0.000 0.526 15 K N 9.591 129.722 120.400 -0.447 0.000 2.814 15 K HA 0.307 4.627 4.320 -0.000 0.000 0.205 15 K C -2.927 173.389 176.600 -0.473 0.000 1.093 15 K CA -1.883 54.084 56.287 -0.533 0.000 1.035 15 K CB 0.723 32.976 32.500 -0.412 0.000 1.220 15 K HN 0.418 nan 8.250 nan 0.000 0.576 16 P HA -0.033 nan 4.420 nan 0.000 0.267 16 P C -0.843 176.436 177.300 -0.035 0.000 1.200 16 P CA -0.134 62.795 63.100 -0.285 0.000 0.772 16 P CB 0.576 32.101 31.700 -0.291 0.000 0.855 17 K N 2.703 123.073 120.400 -0.050 0.000 2.412 17 K HA 0.126 4.446 4.320 -0.000 0.000 0.281 17 K C 0.657 177.201 176.600 -0.093 0.000 1.027 17 K CA 0.003 56.266 56.287 -0.041 0.000 0.989 17 K CB 0.123 32.591 32.500 -0.054 0.000 0.935 17 K HN 0.403 nan 8.250 nan 0.000 0.475 18 K N 0.765 121.079 120.400 -0.144 0.000 2.559 18 K HA -0.075 4.245 4.320 -0.000 0.000 0.279 18 K C 0.924 177.387 176.600 -0.228 0.000 0.967 18 K CA 0.800 56.915 56.287 -0.286 0.000 1.000 18 K CB 0.170 32.463 32.500 -0.345 0.000 0.890 18 K HN 0.692 nan 8.250 nan 0.000 0.501 19 T N -1.975 112.425 114.554 -0.256 0.000 3.132 19 T HA 0.264 4.614 4.350 -0.000 0.000 0.274 19 T C 0.451 174.996 174.700 -0.258 0.000 1.011 19 T CA -0.540 61.440 62.100 -0.200 0.000 0.899 19 T CB 0.443 69.231 68.868 -0.134 0.000 1.089 19 T HN 0.531 nan 8.240 nan 0.000 0.543 20 A N 1.924 124.520 122.820 -0.373 0.000 2.511 20 A HA 0.595 4.915 4.320 -0.000 0.000 0.242 20 A C 0.448 177.877 177.584 -0.257 0.000 1.069 20 A CA -0.300 51.469 52.037 -0.447 0.000 0.763 20 A CB 0.170 18.674 19.000 -0.828 0.000 1.001 20 A HN 0.397 nan 8.150 nan 0.000 0.498 21 R N 2.006 122.369 120.500 -0.229 0.000 2.543 21 R HA 0.414 4.754 4.340 -0.000 0.000 0.268 21 R C -1.758 174.571 176.300 0.048 0.000 1.067 21 R CA -1.928 54.112 56.100 -0.100 0.000 1.142 21 R CB -0.215 30.019 30.300 -0.110 0.000 1.110 21 R HN 0.433 nan 8.270 nan 0.000 0.549 22 P HA -0.157 nan 4.420 nan 0.000 0.217 22 P C -0.068 177.336 177.300 0.172 0.000 1.148 22 P CA 1.417 64.578 63.100 0.101 0.000 0.828 22 P CB 0.155 31.898 31.700 0.073 0.000 0.783 23 D N -2.004 118.522 120.400 0.211 0.000 2.336 23 D HA -0.035 4.605 4.640 -0.000 0.000 0.228 23 D C 1.425 177.949 176.300 0.372 0.000 1.120 23 D CA -0.507 53.643 54.000 0.249 0.000 0.839 23 D CB -0.925 39.992 40.800 0.195 0.000 0.932 23 D HN 0.105 nan 8.370 nan 0.000 0.509 24 F N 3.231 123.332 119.950 0.252 0.000 2.011 24 F HA -0.304 4.223 4.527 -0.000 0.000 0.296 24 F C 2.452 178.546 175.800 0.490 0.000 1.144 24 F CA 2.841 61.029 58.000 0.313 0.000 1.185 24 F CB -0.562 38.498 39.000 0.100 0.000 0.961 24 F HN 0.075 nan 8.300 nan 0.000 0.485 25 S N -1.014 115.071 115.700 0.643 0.000 2.419 25 S HA -0.226 4.244 4.470 -0.000 0.000 0.233 25 S C 1.682 176.482 174.600 0.334 0.000 1.016 25 S CA 1.502 60.108 58.200 0.676 0.000 0.974 25 S CB -0.819 62.803 63.200 0.703 0.000 0.786 25 S HN 0.574 nan 8.310 nan 0.000 0.492 26 D N 0.711 121.258 120.400 0.245 0.000 2.123 26 D HA 0.011 4.651 4.640 -0.000 0.000 0.200 26 D C 1.503 177.835 176.300 0.053 0.000 0.976 26 D CA 0.867 54.945 54.000 0.130 0.000 0.831 26 D CB -0.305 40.568 40.800 0.121 0.000 0.974 26 D HN 0.375 nan 8.370 nan 0.000 0.469 27 F N -0.324 119.548 119.950 -0.131 0.000 2.091 27 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 27 F C 1.593 177.136 175.800 -0.429 0.000 1.103 27 F CA 1.599 59.369 58.000 -0.384 0.000 1.228 27 F CB -0.705 37.894 39.000 -0.669 0.000 0.984 27 F HN 0.096 nan 8.300 nan 0.000 0.477 28 W N 1.020 122.105 121.300 -0.359 0.000 2.388 28 W HA -0.086 4.574 4.660 -0.000 0.000 0.294 28 W C 2.691 179.044 176.519 -0.277 0.000 1.212 28 W CA 1.241 58.344 57.345 -0.402 0.000 1.271 28 W CB -0.452 28.944 29.460 -0.106 0.000 1.126 28 W HN -0.047 nan 8.180 nan 0.000 0.535 29 K N 1.392 121.814 120.400 0.036 0.000 2.032 29 K HA -0.236 4.083 4.320 -0.000 0.000 0.209 29 K C 1.699 178.256 176.600 -0.071 0.000 1.048 29 K CA 1.775 58.054 56.287 -0.014 0.000 0.927 29 K CB -0.221 32.279 32.500 -0.001 0.000 0.712 29 K HN 0.102 nan 8.250 nan 0.000 0.441 30 K N 0.201 120.523 120.400 -0.130 0.000 2.025 30 K HA -0.049 4.270 4.320 -0.000 0.000 0.207 30 K C 2.300 178.791 176.600 -0.181 0.000 1.049 30 K CA 1.622 57.826 56.287 -0.138 0.000 0.933 30 K CB -0.087 32.325 32.500 -0.146 0.000 0.714 30 K HN 0.060 nan 8.250 nan 0.000 0.438 31 S N 1.674 117.157 115.700 -0.361 0.000 2.370 31 S HA -0.111 4.359 4.470 -0.000 0.000 0.226 31 S C 1.963 176.468 174.600 -0.157 0.000 1.033 31 S CA 1.147 59.115 58.200 -0.387 0.000 1.011 31 S CB -0.304 62.452 63.200 -0.740 0.000 0.852 31 S HN 0.184 nan 8.310 nan 0.000 0.457 32 L N 1.043 122.221 121.223 -0.074 0.000 2.083 32 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 32 L C 2.728 179.588 176.870 -0.016 0.000 1.083 32 L CA 1.264 56.093 54.840 -0.019 0.000 0.752 32 L CB -0.463 41.590 42.059 -0.009 0.000 0.899 32 L HN 0.259 nan 8.230 nan 0.000 0.433 33 E N 0.740 120.924 120.200 -0.028 0.000 2.047 33 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 33 E C 1.973 178.581 176.600 0.014 0.000 0.987 33 E CA 1.477 57.869 56.400 -0.012 0.000 0.799 33 E CB -0.046 29.642 29.700 -0.020 0.000 0.752 33 E HN 0.399 nan 8.360 nan 0.000 0.449 34 E N -0.101 120.119 120.200 0.034 0.000 2.118 34 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 34 E C 2.116 178.787 176.600 0.118 0.000 0.992 34 E CA 1.117 57.573 56.400 0.093 0.000 0.804 34 E CB -0.269 29.558 29.700 0.211 0.000 0.741 34 E HN 0.233 nan 8.360 nan 0.000 0.458 35 L N 1.419 122.722 121.223 0.133 0.000 2.046 35 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 35 L C 2.320 179.222 176.870 0.053 0.000 1.077 35 L CA 1.709 56.627 54.840 0.131 0.000 0.747 35 L CB -0.319 41.797 42.059 0.095 0.000 0.896 35 L HN -0.093 nan 8.230 nan 0.000 0.432 36 R N -0.493 120.023 120.500 0.027 0.000 2.193 36 R HA -0.148 4.192 4.340 -0.000 0.000 0.229 36 R C 1.914 178.219 176.300 0.009 0.000 1.110 36 R CA 1.374 57.479 56.100 0.008 0.000 0.988 36 R CB -0.139 30.159 30.300 -0.003 0.000 0.871 36 R HN 0.606 nan 8.270 nan 0.000 0.458 37 Q N -0.194 119.613 119.800 0.012 0.000 2.482 37 Q HA 0.052 4.392 4.340 -0.000 0.000 0.209 37 Q C -0.430 175.577 176.000 0.013 0.000 0.961 37 Q CA 0.161 55.971 55.803 0.012 0.000 0.945 37 Q CB 0.685 29.430 28.738 0.012 0.000 1.012 37 Q HN 0.040 nan 8.270 nan 0.000 0.515 38 V N 1.745 121.656 119.914 -0.004 0.000 2.448 38 V HA 0.140 4.260 4.120 -0.000 0.000 0.295 38 V C -0.023 176.095 176.094 0.040 0.000 1.025 38 V CA -0.838 61.461 62.300 -0.001 0.000 0.859 38 V CB 1.817 33.575 31.823 -0.108 0.000 0.988 38 V HN 0.076 nan 8.190 nan 0.000 0.431 39 E N 2.854 123.095 120.200 0.069 0.000 2.299 39 E HA 0.223 4.572 4.350 -0.000 0.000 0.272 39 E C 1.118 177.758 176.600 0.066 0.000 1.043 39 E CA 0.306 56.738 56.400 0.054 0.000 0.895 39 E CB 1.703 31.434 29.700 0.053 0.000 1.011 39 E HN 0.775 nan 8.360 nan 0.000 0.432 40 A N 4.448 127.295 122.820 0.045 0.000 1.892 40 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 40 A C 0.711 178.349 177.584 0.090 0.000 1.188 40 A CA 1.530 53.607 52.037 0.067 0.000 0.631 40 A CB -0.497 18.488 19.000 -0.025 0.000 0.822 40 A HN 0.870 nan 8.150 nan 0.000 0.447 41 E N -0.845 119.387 120.200 0.053 0.000 2.269 41 E HA -0.156 4.194 4.350 -0.000 0.000 0.223 41 E C -2.099 174.543 176.600 0.070 0.000 1.244 41 E CA 0.264 56.696 56.400 0.054 0.000 0.713 41 E CB -1.744 27.988 29.700 0.055 0.000 1.178 41 E HN 0.676 nan 8.360 nan 0.000 0.370 42 P HA -0.056 nan 4.420 nan 0.000 0.269 42 P C -0.074 177.271 177.300 0.074 0.000 1.217 42 P CA 0.547 63.702 63.100 0.092 0.000 0.783 42 P CB 0.960 32.694 31.700 0.058 0.000 0.898 43 T N -0.475 114.124 114.554 0.074 0.000 2.933 43 T HA 0.583 4.933 4.350 -0.000 0.000 0.305 43 T C -0.855 173.877 174.700 0.053 0.000 1.092 43 T CA -0.877 61.256 62.100 0.054 0.000 1.008 43 T CB 0.978 69.878 68.868 0.054 0.000 1.102 43 T HN 0.115 nan 8.240 nan 0.000 0.469 44 L N 1.961 123.204 121.223 0.033 0.000 2.362 44 L HA 0.707 5.047 4.340 -0.000 0.000 0.271 44 L C -0.087 176.868 176.870 0.142 0.000 1.002 44 L CA -0.531 54.338 54.840 0.049 0.000 0.818 44 L CB 1.638 43.612 42.059 -0.143 0.000 1.298 44 L HN 1.025 nan 8.230 nan 0.000 0.420 45 E N 1.270 121.632 120.200 0.270 0.000 2.274 45 E HA 0.317 4.667 4.350 -0.000 0.000 0.269 45 E C -0.704 176.132 176.600 0.395 0.000 0.891 45 E CA -0.428 56.139 56.400 0.279 0.000 0.784 45 E CB 1.804 31.627 29.700 0.205 0.000 1.225 45 E HN 0.656 nan 8.360 nan 0.000 0.412 46 S N 3.449 119.348 115.700 0.332 0.000 2.558 46 S HA 0.048 4.518 4.470 -0.000 0.000 0.288 46 S C -0.527 174.182 174.600 0.182 0.000 1.318 46 S CA -0.209 58.082 58.200 0.152 0.000 1.056 46 S CB 0.338 63.576 63.200 0.063 0.000 0.853 46 S HN 0.523 nan 8.310 nan 0.000 0.505 47 Y N 1.220 121.505 120.300 -0.026 0.000 2.346 47 Y HA 0.327 4.877 4.550 -0.000 0.000 0.332 47 Y C -0.976 174.934 175.900 0.017 0.000 0.985 47 Y CA -1.037 57.103 58.100 0.067 0.000 1.112 47 Y CB 1.327 39.907 38.460 0.201 0.000 1.170 47 Y HN 0.725 nan 8.280 nan 0.000 0.447 48 D N 5.120 125.283 120.400 -0.395 0.000 2.390 48 D HA 0.107 4.747 4.640 -0.000 0.000 0.249 48 D C -1.295 174.917 176.300 -0.147 0.000 1.144 48 D CA 0.886 54.746 54.000 -0.232 0.000 0.880 48 D CB 1.046 41.712 40.800 -0.222 0.000 1.182 48 D HN 0.583 nan 8.370 nan 0.000 0.451 49 Y N 2.198 122.422 120.300 -0.126 0.000 2.479 49 Y HA 0.213 4.762 4.550 -0.000 0.000 0.338 49 Y C -2.220 173.652 175.900 -0.047 0.000 1.055 49 Y CA -1.873 56.194 58.100 -0.055 0.000 1.023 49 Y CB 2.176 40.638 38.460 0.003 0.000 1.287 49 Y HN 0.163 nan 8.280 nan 0.000 0.447 50 P HA 0.068 nan 4.420 nan 0.000 0.235 50 P C -0.867 176.406 177.300 -0.046 0.000 1.720 50 P CA 0.636 63.597 63.100 -0.232 0.000 1.003 50 P CB 0.104 31.612 31.700 -0.320 0.000 1.968 51 V N 0.700 120.700 119.914 0.143 0.000 2.962 51 V HA 0.495 4.615 4.120 -0.000 0.000 0.313 51 V C -0.836 175.299 176.094 0.068 0.000 1.099 51 V CA -1.107 61.294 62.300 0.168 0.000 0.971 51 V CB 3.067 35.063 31.823 0.289 0.000 1.028 51 V HN 0.154 nan 8.190 nan 0.000 0.430 52 K N 3.563 123.983 120.400 0.033 0.000 2.292 52 K HA 0.651 4.971 4.320 -0.000 0.000 0.257 52 K C 0.444 177.042 176.600 -0.004 0.000 0.940 52 K CA 0.304 56.594 56.287 0.006 0.000 0.811 52 K CB 1.408 33.905 32.500 -0.004 0.000 1.120 52 K HN 1.470 nan 8.250 nan 0.000 0.428 53 G N 1.479 110.272 108.800 -0.011 0.000 2.176 53 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.232 53 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.232 53 G C -0.655 174.223 174.900 -0.036 0.000 0.986 53 G CA 0.022 45.108 45.100 -0.023 0.000 0.643 53 G HN 0.507 nan 8.290 nan 0.000 0.522 54 V N 0.718 120.612 119.914 -0.033 0.000 2.808 54 V HA 0.621 4.740 4.120 -0.000 0.000 0.308 54 V C -0.640 175.416 176.094 -0.063 0.000 1.099 54 V CA -1.410 60.856 62.300 -0.055 0.000 0.920 54 V CB 2.118 33.905 31.823 -0.060 0.000 1.014 54 V HN 0.149 nan 8.190 nan 0.000 0.425 55 K N 2.821 123.174 120.400 -0.080 0.000 2.185 55 K HA 0.709 5.029 4.320 -0.000 0.000 0.269 55 K C -0.958 175.499 176.600 -0.239 0.000 0.987 55 K CA -0.445 55.751 56.287 -0.152 0.000 0.865 55 K CB 2.120 34.599 32.500 -0.035 0.000 1.090 55 K HN 0.436 nan 8.250 nan 0.000 0.450 56 V N 4.468 124.160 119.914 -0.370 0.000 2.495 56 V HA 0.484 4.604 4.120 -0.000 0.000 0.298 56 V C -1.009 174.891 176.094 -0.324 0.000 1.031 56 V CA -0.834 61.337 62.300 -0.215 0.000 0.871 56 V CB 0.962 32.758 31.823 -0.045 0.000 0.988 56 V HN 0.600 nan 8.190 nan 0.000 0.432 57 Y N 2.245 122.693 120.300 0.248 0.000 2.638 57 Y HA 0.793 5.343 4.550 -0.000 0.000 0.339 57 Y C -0.086 176.036 175.900 0.369 0.000 1.084 57 Y CA -1.256 57.033 58.100 0.315 0.000 1.068 57 Y CB 1.590 40.215 38.460 0.275 0.000 1.294 57 Y HN 0.504 nan 8.280 nan 0.000 0.480 58 R N 1.737 122.504 120.500 0.444 0.000 2.338 58 R HA 0.662 5.002 4.340 -0.000 0.000 0.317 58 R C -2.150 174.280 176.300 0.217 0.000 0.968 58 R CA -0.662 55.556 56.100 0.197 0.000 0.849 58 R CB 0.873 31.227 30.300 0.090 0.000 1.128 58 R HN 0.649 nan 8.270 nan 0.000 0.448 59 L N 3.821 125.166 121.223 0.204 0.000 2.356 59 L HA 0.707 5.047 4.340 -0.000 0.000 0.277 59 L C -0.979 175.961 176.870 0.117 0.000 0.996 59 L CA 0.083 55.005 54.840 0.136 0.000 0.822 59 L CB 2.091 44.156 42.059 0.011 0.000 1.256 59 L HN 0.887 nan 8.230 nan 0.000 0.413 60 T N 1.606 116.207 114.554 0.079 0.000 2.916 60 T HA 0.850 5.200 4.350 -0.000 0.000 0.292 60 T C -0.895 173.864 174.700 0.099 0.000 1.055 60 T CA -0.457 61.657 62.100 0.024 0.000 1.009 60 T CB 1.684 70.544 68.868 -0.012 0.000 1.118 60 T HN 0.772 nan 8.240 nan 0.000 0.497 61 Y N -1.298 119.000 120.300 -0.004 0.000 2.641 61 Y HA 0.654 5.203 4.550 -0.000 0.000 0.333 61 Y C -1.051 174.856 175.900 0.012 0.000 1.174 61 Y CA -1.494 56.596 58.100 -0.017 0.000 1.057 61 Y CB 0.900 39.320 38.460 -0.067 0.000 1.322 61 Y HN 0.531 nan 8.280 nan 0.000 0.457 62 Q N 1.839 121.752 119.800 0.189 0.000 2.259 62 Q HA 0.622 4.962 4.340 -0.000 0.000 0.246 62 Q C -0.605 175.515 176.000 0.200 0.000 0.920 62 Q CA -0.208 55.667 55.803 0.120 0.000 0.895 62 Q CB 1.945 30.756 28.738 0.122 0.000 1.220 62 Q HN 0.856 nan 8.270 nan 0.000 0.439 63 S N 0.596 116.362 115.700 0.110 0.000 2.880 63 S HA 0.500 4.970 4.470 -0.000 0.000 0.308 63 S C -1.093 173.551 174.600 0.074 0.000 1.195 63 S CA -0.712 57.581 58.200 0.155 0.000 0.866 63 S CB 0.378 63.711 63.200 0.222 0.000 1.254 63 S HN 0.461 nan 8.310 nan 0.000 0.571 64 F N 2.385 122.318 119.950 -0.028 0.000 2.568 64 F HA 0.314 4.841 4.527 -0.000 0.000 0.394 64 F C 1.586 177.325 175.800 -0.101 0.000 1.032 64 F CA 1.833 59.789 58.000 -0.074 0.000 1.242 64 F CB -0.235 38.753 39.000 -0.020 0.000 0.966 64 F HN 0.955 nan 8.300 nan 0.000 0.560 65 G N 5.237 113.503 108.800 -0.889 0.000 2.166 65 G HA2 -0.361 3.598 3.960 -0.000 0.000 0.260 65 G HA3 -0.361 3.598 3.960 -0.000 0.000 0.260 65 G C 0.304 175.056 174.900 -0.246 0.000 0.986 65 G CA 0.369 45.083 45.100 -0.644 0.000 0.683 65 G HN 1.504 nan 8.290 nan 0.000 0.527 66 H N -1.526 117.463 119.070 -0.135 0.000 2.862 66 H HA -0.162 4.394 4.556 -0.000 0.000 0.290 66 H C 0.708 176.004 175.328 -0.052 0.000 1.211 66 H CA 1.158 57.166 56.048 -0.066 0.000 1.140 66 H CB -1.913 27.808 29.762 -0.068 0.000 1.341 66 H HN 0.607 nan 8.280 nan 0.000 0.392 67 S N 0.615 116.320 115.700 0.008 0.000 2.562 67 S HA 0.265 4.735 4.470 -0.000 0.000 0.275 67 S C 0.832 175.412 174.600 -0.032 0.000 1.281 67 S CA -0.699 57.499 58.200 -0.004 0.000 1.045 67 S CB 2.235 65.429 63.200 -0.009 0.000 0.962 67 S HN 0.290 nan 8.310 nan 0.000 0.503 68 K N 3.470 123.841 120.400 -0.049 0.000 2.262 68 K HA 0.268 4.588 4.320 -0.000 0.000 0.282 68 K C -0.830 175.667 176.600 -0.172 0.000 1.066 68 K CA -0.465 55.764 56.287 -0.098 0.000 0.901 68 K CB 0.190 32.657 32.500 -0.054 0.000 1.089 68 K HN 0.393 nan 8.250 nan 0.000 0.476 69 I N 3.816 124.167 120.570 -0.365 0.000 2.353 69 I HA 0.246 4.416 4.170 -0.000 0.000 0.293 69 I C 0.558 176.492 176.117 -0.304 0.000 0.992 69 I CA -0.323 60.725 61.300 -0.419 0.000 1.268 69 I CB 1.271 38.808 38.000 -0.773 0.000 1.387 69 I HN 0.717 nan 8.210 nan 0.000 0.478 70 E N 2.791 122.923 120.200 -0.114 0.000 2.285 70 E HA 0.833 5.183 4.350 -0.000 0.000 0.254 70 E C -0.265 176.389 176.600 0.089 0.000 1.011 70 E CA -0.927 55.458 56.400 -0.027 0.000 0.873 70 E CB 2.282 31.921 29.700 -0.101 0.000 1.229 70 E HN 0.827 nan 8.360 nan 0.000 0.422 71 G N 0.065 108.890 108.800 0.042 0.000 2.352 71 G HA2 0.163 4.123 3.960 -0.000 0.000 0.303 71 G HA3 0.163 4.123 3.960 -0.000 0.000 0.303 71 G C -1.636 173.331 174.900 0.112 0.000 1.593 71 G CA -1.051 44.041 45.100 -0.014 0.000 0.963 71 G HN 0.275 nan 8.290 nan 0.000 0.685 72 F N 0.372 120.402 119.950 0.133 0.000 2.375 72 F HA 0.632 5.159 4.527 -0.000 0.000 0.333 72 F C 0.072 176.146 175.800 0.456 0.000 1.104 72 F CA -0.332 57.775 58.000 0.178 0.000 1.149 72 F CB 1.604 40.586 39.000 -0.030 0.000 1.190 72 F HN 0.501 nan 8.300 nan 0.000 0.533 73 Y N 2.645 123.262 120.300 0.527 0.000 2.327 73 Y HA 0.680 5.230 4.550 -0.000 0.000 0.325 73 Y C -1.047 175.086 175.900 0.387 0.000 0.999 73 Y CA -1.545 56.841 58.100 0.476 0.000 1.195 73 Y CB 0.900 39.607 38.460 0.411 0.000 1.132 73 Y HN 0.612 nan 8.280 nan 0.000 0.455 74 A N 5.548 128.344 122.820 -0.040 0.000 2.342 74 A HA 0.861 5.181 4.320 -0.000 0.000 0.323 74 A C -1.672 175.734 177.584 -0.297 0.000 1.125 74 A CA -0.612 51.338 52.037 -0.146 0.000 0.785 74 A CB 1.066 20.029 19.000 -0.061 0.000 1.221 74 A HN 0.519 nan 8.150 nan 0.000 0.463 75 V N 3.109 122.873 119.914 -0.250 0.000 2.735 75 V HA 0.414 4.534 4.120 -0.000 0.000 0.310 75 V C -2.607 173.374 176.094 -0.189 0.000 1.061 75 V CA -2.016 60.149 62.300 -0.226 0.000 0.913 75 V CB 2.023 33.731 31.823 -0.191 0.000 1.005 75 V HN 0.770 nan 8.190 nan 0.000 0.428 76 P HA 0.058 nan 4.420 nan 0.000 0.264 76 P C -0.634 176.529 177.300 -0.229 0.000 1.193 76 P CA 0.093 62.994 63.100 -0.332 0.000 0.763 76 P CB 0.291 31.642 31.700 -0.582 0.000 0.810 77 D N 4.023 124.366 120.400 -0.095 0.000 2.508 77 D HA 0.086 4.726 4.640 -0.000 0.000 0.224 77 D C -0.274 176.040 176.300 0.023 0.000 1.171 77 D CA 0.244 54.234 54.000 -0.016 0.000 1.006 77 D CB -0.364 40.430 40.800 -0.011 0.000 1.073 77 D HN 0.330 nan 8.370 nan 0.000 0.513 78 Q N -0.096 119.759 119.800 0.093 0.000 2.900 78 Q HA 0.189 4.529 4.340 -0.000 0.000 0.297 78 Q C -1.046 175.094 176.000 0.233 0.000 0.889 78 Q CA -1.219 54.667 55.803 0.139 0.000 0.777 78 Q CB -0.317 28.495 28.738 0.123 0.000 1.518 78 Q HN 0.173 nan 8.270 nan 0.000 0.430 79 T N -0.843 113.783 114.554 0.119 0.000 2.902 79 T HA 0.497 4.847 4.350 -0.000 0.000 0.301 79 T C 0.597 175.223 174.700 -0.123 0.000 1.012 79 T CA 0.456 62.572 62.100 0.027 0.000 1.151 79 T CB 0.707 69.576 68.868 0.001 0.000 0.946 79 T HN 0.756 nan 8.240 nan 0.000 0.542 80 G N 3.135 111.710 108.800 -0.374 0.000 3.019 80 G HA2 0.649 4.609 3.960 -0.000 0.000 0.152 80 G HA3 0.649 4.609 3.960 -0.000 0.000 0.152 80 G C -2.356 172.356 174.900 -0.313 0.000 1.320 80 G CA -1.292 43.339 45.100 -0.781 0.000 1.013 80 G HN 0.694 nan 8.290 nan 0.000 0.593 81 P HA 0.279 nan 4.420 nan 0.000 0.271 81 P C -0.630 176.511 177.300 -0.265 0.000 1.216 81 P CA 0.022 62.978 63.100 -0.240 0.000 0.771 81 P CB 0.552 32.206 31.700 -0.078 0.000 0.864 82 H N 2.723 121.825 119.070 0.053 0.000 2.496 82 H HA 0.303 4.859 4.556 -0.000 0.000 0.342 82 H C -2.088 173.285 175.328 0.074 0.000 1.170 82 H CA -2.029 54.047 56.048 0.046 0.000 1.274 82 H CB 0.342 30.133 29.762 0.048 0.000 1.538 82 H HN 0.340 nan 8.280 nan 0.000 0.542 83 P HA 0.288 nan 4.420 nan 0.000 0.274 83 P C -0.946 176.532 177.300 0.297 0.000 1.237 83 P CA -0.377 62.849 63.100 0.209 0.000 0.793 83 P CB 1.111 32.935 31.700 0.207 0.000 0.977 84 A N 2.224 125.193 122.820 0.249 0.000 2.423 84 A HA 0.794 5.114 4.320 -0.000 0.000 0.304 84 A C -1.119 176.525 177.584 0.100 0.000 1.104 84 A CA -0.827 51.347 52.037 0.227 0.000 0.757 84 A CB 1.163 20.283 19.000 0.199 0.000 1.313 84 A HN 0.475 nan 8.150 nan 0.000 0.423 85 L N 1.098 122.340 121.223 0.032 0.000 2.408 85 L HA 0.574 4.913 4.340 -0.000 0.000 0.268 85 L C -1.099 175.690 176.870 -0.136 0.000 0.986 85 L CA -0.987 53.751 54.840 -0.171 0.000 0.820 85 L CB 2.209 43.983 42.059 -0.475 0.000 1.303 85 L HN 0.427 nan 8.230 nan 0.000 0.411 86 V N 3.033 122.820 119.914 -0.212 0.000 2.370 86 V HA 0.453 4.573 4.120 -0.000 0.000 0.283 86 V C -0.038 175.684 176.094 -0.620 0.000 1.023 86 V CA -0.551 61.561 62.300 -0.313 0.000 0.857 86 V CB 1.616 33.275 31.823 -0.273 0.000 0.985 86 V HN 0.696 nan 8.190 nan 0.000 0.443 87 R N 4.400 124.524 120.500 -0.628 0.000 2.393 87 R HA 0.629 4.969 4.340 -0.000 0.000 0.310 87 R C -1.639 174.271 176.300 -0.650 0.000 0.968 87 R CA -0.428 55.345 56.100 -0.545 0.000 0.867 87 R CB 1.052 31.178 30.300 -0.289 0.000 1.124 87 R HN 0.515 nan 8.270 nan 0.000 0.450 88 F N 3.425 123.338 119.950 -0.063 0.000 2.469 88 F HA 0.301 4.828 4.527 -0.000 0.000 0.332 88 F C 0.361 176.154 175.800 -0.012 0.000 1.103 88 F CA -0.906 57.046 58.000 -0.080 0.000 0.979 88 F CB 1.357 40.303 39.000 -0.089 0.000 1.137 88 F HN 0.674 nan 8.300 nan 0.000 0.463 89 H N 0.163 119.348 119.070 0.192 0.000 2.495 89 H HA 0.722 5.278 4.556 -0.000 0.000 0.350 89 H C 0.292 175.732 175.328 0.188 0.000 1.202 89 H CA -0.997 55.147 56.048 0.158 0.000 1.322 89 H CB 0.484 30.310 29.762 0.107 0.000 1.544 89 H HN 0.727 nan 8.280 nan 0.000 0.565 90 G N -0.358 108.680 108.800 0.396 0.000 2.634 90 G HA2 0.081 4.041 3.960 -0.000 0.000 0.255 90 G HA3 0.081 4.041 3.960 -0.000 0.000 0.255 90 G C -1.032 174.111 174.900 0.405 0.000 1.205 90 G CA -0.732 44.579 45.100 0.352 0.000 0.884 90 G HN 0.745 nan 8.290 nan 0.000 0.549 91 Y N 0.836 121.250 120.300 0.190 0.000 2.745 91 Y HA -0.066 4.484 4.550 -0.000 0.000 0.335 91 Y C 1.404 177.415 175.900 0.185 0.000 1.212 91 Y CA 1.071 59.269 58.100 0.163 0.000 1.535 91 Y CB -0.004 38.488 38.460 0.054 0.000 1.220 91 Y HN 0.835 nan 8.280 nan 0.000 0.531 92 N N 2.791 121.365 118.700 -0.211 0.000 2.693 92 N HA -0.268 4.472 4.740 -0.000 0.000 0.249 92 N C -0.572 174.959 175.510 0.035 0.000 1.119 92 N CA 1.179 54.164 53.050 -0.110 0.000 0.717 92 N CB -1.096 37.389 38.487 -0.004 0.000 1.071 92 N HN 0.696 nan 8.380 nan 0.000 0.555 93 A N -1.005 121.888 122.820 0.122 0.000 2.713 93 A HA 0.477 4.797 4.320 -0.000 0.000 0.296 93 A C 0.364 178.059 177.584 0.185 0.000 1.255 93 A CA 0.260 52.435 52.037 0.231 0.000 0.955 93 A CB 0.306 19.482 19.000 0.293 0.000 1.149 93 A HN 0.345 nan 8.150 nan 0.000 0.538 94 S N 0.180 115.818 115.700 -0.104 0.000 2.474 94 S HA 0.670 5.140 4.470 -0.000 0.000 0.321 94 S C -1.450 173.089 174.600 -0.101 0.000 1.080 94 S CA -0.265 57.811 58.200 -0.206 0.000 1.106 94 S CB 0.152 62.847 63.200 -0.842 0.000 0.984 94 S HN 0.295 nan 8.310 nan 0.000 0.464 95 Y N 2.529 122.792 120.300 -0.062 0.000 2.335 95 Y HA 0.324 4.874 4.550 -0.000 0.000 0.338 95 Y C 0.454 176.358 175.900 0.008 0.000 0.977 95 Y CA -1.075 57.020 58.100 -0.009 0.000 1.114 95 Y CB 1.086 39.562 38.460 0.027 0.000 1.182 95 Y HN 0.665 nan 8.280 nan 0.000 0.463 96 D N 2.526 123.006 120.400 0.134 0.000 2.708 96 D HA -0.175 4.465 4.640 -0.000 0.000 0.236 96 D C 1.306 177.709 176.300 0.171 0.000 1.146 96 D CA 1.701 55.782 54.000 0.135 0.000 0.662 96 D CB -1.024 39.847 40.800 0.117 0.000 1.059 96 D HN 1.095 nan 8.370 nan 0.000 0.428 97 G N -0.732 108.143 108.800 0.124 0.000 2.269 97 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.277 97 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.277 97 G C 1.143 176.145 174.900 0.170 0.000 1.008 97 G CA 1.013 46.206 45.100 0.155 0.000 0.774 97 G HN 1.615 nan 8.290 nan 0.000 0.511 98 G N -0.743 108.111 108.800 0.090 0.000 2.422 98 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.301 98 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.301 98 G C 1.166 176.057 174.900 -0.016 0.000 0.981 98 G CA 0.869 46.006 45.100 0.062 0.000 0.994 98 G HN 1.517 nan 8.290 nan 0.000 0.514 99 I N -0.864 119.587 120.570 -0.199 0.000 2.208 99 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 99 I C 2.496 178.385 176.117 -0.379 0.000 1.097 99 I CA 1.688 62.703 61.300 -0.475 0.000 1.363 99 I CB -0.070 37.352 38.000 -0.963 0.000 1.051 99 I HN 0.447 nan 8.210 nan 0.000 0.413 100 H N 0.712 119.740 119.070 -0.070 0.000 2.422 100 H HA -0.159 4.397 4.556 -0.000 0.000 0.298 100 H C 1.757 177.050 175.328 -0.058 0.000 1.098 100 H CA 1.631 57.663 56.048 -0.027 0.000 1.315 100 H CB -0.484 29.306 29.762 0.046 0.000 1.382 100 H HN 0.499 nan 8.280 nan 0.000 0.523 101 D N 0.571 121.015 120.400 0.074 0.000 2.103 101 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 101 D C 2.350 178.731 176.300 0.135 0.000 0.978 101 D CA 0.356 54.393 54.000 0.061 0.000 0.829 101 D CB 0.186 41.066 40.800 0.134 0.000 0.981 101 D HN 0.193 nan 8.370 nan 0.000 0.464 102 I N 1.405 122.054 120.570 0.133 0.000 2.118 102 I HA -0.217 3.953 4.170 -0.000 0.000 0.241 102 I C 2.710 178.889 176.117 0.103 0.000 1.070 102 I CA 0.872 62.274 61.300 0.169 0.000 1.327 102 I CB -1.436 36.608 38.000 0.074 0.000 1.034 102 I HN -0.092 nan 8.210 nan 0.000 0.405 103 V N 1.693 121.551 119.914 -0.094 0.000 2.392 103 V HA -0.261 3.858 4.120 -0.000 0.000 0.249 103 V C 2.306 178.388 176.094 -0.021 0.000 1.059 103 V CA 1.812 64.017 62.300 -0.159 0.000 1.051 103 V CB -0.892 30.644 31.823 -0.478 0.000 0.658 103 V HN 0.437 nan 8.190 nan 0.000 0.455 104 N N -1.075 117.621 118.700 -0.006 0.000 2.244 104 N HA -0.170 4.569 4.740 -0.000 0.000 0.183 104 N C 1.603 177.194 175.510 0.136 0.000 1.016 104 N CA 1.452 54.504 53.050 0.004 0.000 0.866 104 N CB -0.347 38.086 38.487 -0.091 0.000 0.980 104 N HN 0.631 nan 8.380 nan 0.000 0.430 105 W N 1.687 123.085 121.300 0.164 0.000 2.358 105 W HA -0.053 4.607 4.660 -0.000 0.000 0.303 105 W C 2.543 179.221 176.519 0.264 0.000 1.208 105 W CA 1.161 58.633 57.345 0.212 0.000 1.274 105 W CB -0.240 29.277 29.460 0.095 0.000 1.138 105 W HN 0.043 nan 8.180 nan 0.000 0.515 106 A N 0.049 123.086 122.820 0.362 0.000 1.908 106 A HA -0.203 4.116 4.320 -0.000 0.000 0.218 106 A C 1.874 179.522 177.584 0.108 0.000 1.181 106 A CA 1.414 53.561 52.037 0.183 0.000 0.627 106 A CB -1.076 17.951 19.000 0.046 0.000 0.818 106 A HN 0.311 nan 8.150 nan 0.000 0.445 107 L N -1.067 120.203 121.223 0.078 0.000 2.353 107 L HA -0.148 4.192 4.340 -0.000 0.000 0.220 107 L C 1.941 178.774 176.870 -0.061 0.000 1.133 107 L CA 0.749 55.574 54.840 -0.025 0.000 0.798 107 L CB -0.477 41.534 42.059 -0.079 0.000 0.922 107 L HN 0.508 nan 8.230 nan 0.000 0.445 108 H N -0.581 118.545 119.070 0.094 0.000 2.539 108 H HA 0.115 4.671 4.556 -0.000 0.000 0.269 108 H C 1.484 176.794 175.328 -0.029 0.000 0.980 108 H CA 0.855 56.973 56.048 0.116 0.000 1.152 108 H CB 0.744 30.698 29.762 0.320 0.000 1.407 108 H HN 0.432 nan 8.280 nan 0.000 0.564 109 G N 0.394 109.199 108.800 0.008 0.000 2.148 109 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.203 109 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.203 109 G C -0.681 174.038 174.900 -0.302 0.000 0.993 109 G CA -0.458 44.522 45.100 -0.200 0.000 0.661 109 G HN 0.280 nan 8.290 nan 0.000 0.518 110 Y N 0.548 120.934 120.300 0.142 0.000 2.352 110 Y HA 0.682 5.232 4.550 -0.000 0.000 0.339 110 Y C 0.621 176.577 175.900 0.093 0.000 0.992 110 Y CA -0.563 57.615 58.100 0.130 0.000 1.100 110 Y CB 1.953 40.499 38.460 0.144 0.000 1.192 110 Y HN 0.436 nan 8.280 nan 0.000 0.458 111 A N 2.903 125.879 122.820 0.259 0.000 2.438 111 A HA 0.513 4.833 4.320 -0.000 0.000 0.280 111 A C -0.170 177.600 177.584 0.309 0.000 1.160 111 A CA -0.089 52.075 52.037 0.213 0.000 0.821 111 A CB -0.495 18.702 19.000 0.327 0.000 1.101 111 A HN 0.702 nan 8.150 nan 0.000 0.515 112 T N 2.436 117.146 114.554 0.260 0.000 2.829 112 T HA 0.572 4.922 4.350 -0.000 0.000 0.280 112 T C -1.038 173.962 174.700 0.500 0.000 0.999 112 T CA -0.151 62.124 62.100 0.293 0.000 0.983 112 T CB 1.004 69.992 68.868 0.201 0.000 0.968 112 T HN 0.506 nan 8.240 nan 0.000 0.446 113 F N 1.970 122.058 119.950 0.229 0.000 2.507 113 F HA 0.641 5.168 4.527 -0.000 0.000 0.328 113 F C 0.076 175.903 175.800 0.045 0.000 1.136 113 F CA -1.111 57.027 58.000 0.231 0.000 0.930 113 F CB 1.249 40.339 39.000 0.150 0.000 1.166 113 F HN 0.660 nan 8.300 nan 0.000 0.436 114 G N 7.640 116.150 108.800 -0.483 0.000 2.571 114 G HA2 0.313 4.273 3.960 -0.000 0.000 0.327 114 G HA3 0.313 4.273 3.960 -0.000 0.000 0.327 114 G C -0.299 174.066 174.900 -0.892 0.000 1.008 114 G CA -0.682 44.105 45.100 -0.521 0.000 1.136 114 G HN 0.788 nan 8.290 nan 0.000 0.444 115 M N 3.047 122.033 119.600 -1.023 0.000 2.239 115 M HA 0.269 4.749 4.480 -0.000 0.000 0.348 115 M C -0.598 175.620 176.300 -0.136 0.000 1.239 115 M CA 0.082 55.009 55.300 -0.622 0.000 1.114 115 M CB 0.426 32.965 32.600 -0.100 0.000 1.641 115 M HN 0.189 nan 8.290 nan 0.000 0.453 116 L N 5.941 127.143 121.223 -0.035 0.000 2.264 116 L HA 0.368 4.708 4.340 -0.000 0.000 0.289 116 L C -0.523 176.412 176.870 0.107 0.000 1.044 116 L CA -1.057 53.862 54.840 0.133 0.000 0.807 116 L CB 1.342 43.417 42.059 0.026 0.000 1.192 116 L HN 0.456 nan 8.230 nan 0.000 0.425 117 V N 4.099 124.101 119.914 0.147 0.000 2.529 117 V HA 0.064 4.184 4.120 -0.000 0.000 0.292 117 V C 0.825 176.876 176.094 -0.072 0.000 1.028 117 V CA -0.528 61.753 62.300 -0.032 0.000 1.074 117 V CB 0.144 31.872 31.823 -0.158 0.000 0.958 117 V HN 0.733 nan 8.190 nan 0.000 0.481 118 R N 4.326 124.769 120.500 -0.095 0.000 3.411 118 R HA -0.086 4.254 4.340 -0.000 0.000 0.241 118 R C 1.485 177.758 176.300 -0.043 0.000 0.689 118 R CA 0.900 56.964 56.100 -0.061 0.000 1.022 118 R CB -0.763 29.485 30.300 -0.087 0.000 0.958 118 R HN 1.246 nan 8.270 nan 0.000 0.361 119 G N 1.910 110.710 108.800 0.000 0.000 2.189 119 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.267 119 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.267 119 G C 0.638 175.524 174.900 -0.022 0.000 0.975 119 G CA 0.937 46.085 45.100 0.080 0.000 0.644 119 G HN 0.659 nan 8.290 nan 0.000 0.537 120 Q N -1.051 118.577 119.800 -0.286 0.000 2.093 120 Q HA 0.381 4.721 4.340 -0.000 0.000 0.234 120 Q C 2.737 178.624 176.000 -0.189 0.000 0.988 120 Q CA 0.393 55.942 55.803 -0.423 0.000 0.855 120 Q CB -0.361 28.033 28.738 -0.573 0.000 1.026 120 Q HN 0.385 nan 8.270 nan 0.000 0.506 121 G N -0.372 108.323 108.800 -0.176 0.000 2.534 121 G HA2 0.276 4.236 3.960 -0.000 0.000 0.217 121 G HA3 0.276 4.236 3.960 -0.000 0.000 0.217 121 G C 0.393 175.221 174.900 -0.121 0.000 1.128 121 G CA 0.765 45.711 45.100 -0.256 0.000 0.784 121 G HN 0.516 nan 8.290 nan 0.000 0.542 122 G N -2.144 106.618 108.800 -0.064 0.000 2.344 122 G HA2 0.500 4.460 3.960 -0.000 0.000 0.282 122 G HA3 0.500 4.460 3.960 -0.000 0.000 0.282 122 G C -0.551 174.325 174.900 -0.039 0.000 1.281 122 G CA 0.255 45.322 45.100 -0.055 0.000 0.877 122 G HN 1.052 nan 8.290 nan 0.000 0.494 123 S N -1.336 114.334 115.700 -0.050 0.000 3.377 123 S HA -0.088 4.381 4.470 -0.000 0.000 0.846 123 S C -0.122 174.461 174.600 -0.029 0.000 1.142 123 S CA 0.809 58.977 58.200 -0.053 0.000 1.051 123 S CB -0.319 62.847 63.200 -0.058 0.000 0.704 123 S HN 1.233 nan 8.310 nan 0.000 0.286 124 E N 0.582 120.762 120.200 -0.033 0.000 2.266 124 E HA 0.460 4.809 4.350 -0.000 0.000 0.277 124 E C -0.999 175.604 176.600 0.005 0.000 1.018 124 E CA -0.560 55.836 56.400 -0.007 0.000 0.840 124 E CB 0.948 30.641 29.700 -0.012 0.000 1.082 124 E HN 0.474 nan 8.360 nan 0.000 0.395 125 D N 2.688 123.108 120.400 0.034 0.000 2.440 125 D HA 0.108 4.748 4.640 -0.000 0.000 0.252 125 D C 0.476 176.803 176.300 0.045 0.000 1.180 125 D CA -0.403 53.627 54.000 0.051 0.000 0.894 125 D CB 1.346 42.214 40.800 0.114 0.000 1.111 125 D HN 0.486 nan 8.370 nan 0.000 0.544 126 T N -0.473 114.093 114.554 0.020 0.000 3.043 126 T HA 0.004 4.354 4.350 -0.000 0.000 0.263 126 T C 0.987 175.692 174.700 0.008 0.000 1.094 126 T CA 0.058 62.163 62.100 0.008 0.000 1.127 126 T CB -0.342 68.517 68.868 -0.014 0.000 0.905 126 T HN 0.329 nan 8.240 nan 0.000 0.490 127 S N 2.146 117.858 115.700 0.019 0.000 2.575 127 S HA 0.279 4.748 4.470 -0.000 0.000 0.295 127 S C 0.356 174.983 174.600 0.044 0.000 1.267 127 S CA -0.913 57.306 58.200 0.033 0.000 1.074 127 S CB 0.025 63.268 63.200 0.073 0.000 0.829 127 S HN 0.271 nan 8.310 nan 0.000 0.497 128 V N 3.485 123.420 119.914 0.035 0.000 3.096 128 V HA 0.161 4.281 4.120 -0.000 0.000 0.306 128 V C 0.978 177.102 176.094 0.050 0.000 1.088 128 V CA -0.256 62.068 62.300 0.039 0.000 1.129 128 V CB 0.919 32.761 31.823 0.031 0.000 1.014 128 V HN 1.005 nan 8.190 nan 0.000 0.486 129 T N 5.218 119.805 114.554 0.056 0.000 2.781 129 T HA 0.275 4.625 4.350 -0.000 0.000 0.305 129 T C -1.470 173.274 174.700 0.074 0.000 1.001 129 T CA -0.650 61.493 62.100 0.072 0.000 0.950 129 T CB 1.286 70.216 68.868 0.104 0.000 0.955 129 T HN 0.624 nan 8.240 nan 0.000 0.471 130 P HA 0.048 nan 4.420 nan 0.000 0.216 130 P C 0.855 178.201 177.300 0.077 0.000 1.153 130 P CA 0.892 64.032 63.100 0.067 0.000 0.858 130 P CB 0.234 31.973 31.700 0.066 0.000 0.789 131 G N -2.932 105.933 108.800 0.108 0.000 2.570 131 G HA2 0.491 4.450 3.960 -0.000 0.000 0.310 131 G HA3 0.491 4.450 3.960 -0.000 0.000 0.310 131 G C -0.669 174.323 174.900 0.153 0.000 1.266 131 G CA -0.225 44.941 45.100 0.109 0.000 0.825 131 G HN 0.207 nan 8.290 nan 0.000 0.483 132 G N -1.078 107.793 108.800 0.118 0.000 2.554 132 G HA2 0.569 4.529 3.960 -0.000 0.000 0.238 132 G HA3 0.569 4.529 3.960 -0.000 0.000 0.238 132 G C -0.123 174.929 174.900 0.253 0.000 1.259 132 G CA 0.976 46.130 45.100 0.089 0.000 0.843 132 G HN 1.618 nan 8.290 nan 0.000 0.582 133 H N -2.002 117.152 119.070 0.141 0.000 2.967 133 H HA 0.683 5.239 4.556 -0.000 0.000 0.318 133 H C -0.137 175.269 175.328 0.130 0.000 1.375 133 H CA -0.515 55.667 56.048 0.222 0.000 1.132 133 H CB 0.629 30.415 29.762 0.040 0.000 1.848 133 H HN 0.779 nan 8.280 nan 0.000 0.524 134 A N 1.110 124.113 122.820 0.304 0.000 2.366 134 A HA 0.342 4.662 4.320 -0.000 0.000 0.249 134 A C 0.128 177.757 177.584 0.074 0.000 1.084 134 A CA -0.676 51.437 52.037 0.128 0.000 0.794 134 A CB 0.021 19.107 19.000 0.144 0.000 1.034 134 A HN 0.816 nan 8.150 nan 0.000 0.491 135 L N 1.660 122.868 121.223 -0.026 0.000 2.615 135 L HA 0.408 4.748 4.340 -0.000 0.000 0.271 135 L C 0.759 177.597 176.870 -0.053 0.000 1.183 135 L CA 1.385 56.178 54.840 -0.079 0.000 0.933 135 L CB -0.617 41.398 42.059 -0.074 0.000 1.199 135 L HN 1.282 nan 8.230 nan 0.000 0.487 136 G N 4.226 112.928 108.800 -0.164 0.000 2.347 136 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.341 136 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.341 136 G C -0.391 174.295 174.900 -0.356 0.000 1.287 136 G CA -0.231 44.720 45.100 -0.248 0.000 0.984 136 G HN 0.602 nan 8.290 nan 0.000 0.526 137 W N -0.187 121.083 121.300 -0.051 0.000 2.762 137 W HA 0.127 4.787 4.660 -0.000 0.000 0.265 137 W C 2.485 178.795 176.519 -0.349 0.000 1.263 137 W CA 0.626 57.680 57.345 -0.486 0.000 1.411 137 W CB -0.315 28.594 29.460 -0.918 0.000 1.065 137 W HN 0.369 nan 8.180 nan 0.000 0.609 138 M N 0.364 120.097 119.600 0.221 0.000 2.192 138 M HA -0.143 4.337 4.480 -0.000 0.000 0.259 138 M C 1.575 177.942 176.300 0.112 0.000 1.071 138 M CA 2.043 57.478 55.300 0.225 0.000 1.082 138 M CB -2.085 30.630 32.600 0.191 0.000 1.373 138 M HN -0.016 nan 8.290 nan 0.000 0.408 139 T N -3.712 110.799 114.554 -0.072 0.000 3.182 139 T HA 0.201 4.551 4.350 -0.000 0.000 0.277 139 T C 0.371 174.870 174.700 -0.335 0.000 1.013 139 T CA -0.499 61.472 62.100 -0.216 0.000 0.900 139 T CB 0.288 68.921 68.868 -0.391 0.000 1.098 139 T HN 0.211 nan 8.240 nan 0.000 0.543 140 K N 1.687 121.800 120.400 -0.478 0.000 2.378 140 K HA 0.400 4.719 4.320 -0.000 0.000 0.288 140 K C 1.221 177.718 176.600 -0.172 0.000 1.057 140 K CA 0.746 56.677 56.287 -0.594 0.000 0.971 140 K CB -0.399 31.767 32.500 -0.558 0.000 0.975 140 K HN 0.446 nan 8.250 nan 0.000 0.475 141 G N 4.666 113.418 108.800 -0.079 0.000 2.249 141 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.273 141 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.273 141 G C 0.482 175.442 174.900 0.101 0.000 1.036 141 G CA 0.406 45.528 45.100 0.037 0.000 0.824 141 G HN 0.818 nan 8.290 nan 0.000 0.504 142 I N -0.562 120.015 120.570 0.012 0.000 2.756 142 I HA 0.049 4.218 4.170 -0.000 0.000 0.262 142 I C 2.163 178.195 176.117 -0.143 0.000 1.225 142 I CA 0.685 61.910 61.300 -0.126 0.000 1.472 142 I CB 0.037 37.801 38.000 -0.394 0.000 1.094 142 I HN 0.364 nan 8.210 nan 0.000 0.454 143 L N -0.312 120.887 121.223 -0.039 0.000 2.650 143 L HA 0.074 4.414 4.340 -0.000 0.000 0.235 143 L C 0.569 177.438 176.870 -0.002 0.000 1.149 143 L CA 0.136 54.981 54.840 0.008 0.000 0.887 143 L CB -0.356 41.745 42.059 0.069 0.000 1.021 143 L HN 0.155 nan 8.230 nan 0.000 0.441 144 S N -0.552 115.139 115.700 -0.015 0.000 2.562 144 S HA 0.183 4.653 4.470 -0.000 0.000 0.274 144 S C 0.664 175.242 174.600 -0.037 0.000 1.160 144 S CA -0.887 57.294 58.200 -0.032 0.000 0.933 144 S CB 1.306 64.503 63.200 -0.004 0.000 1.100 144 S HN 0.336 nan 8.310 nan 0.000 0.468 145 K N 2.512 122.801 120.400 -0.184 0.000 2.209 145 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 145 K C 0.472 177.052 176.600 -0.034 0.000 1.048 145 K CA 1.633 57.739 56.287 -0.301 0.000 0.940 145 K CB -0.218 31.481 32.500 -1.334 0.000 0.729 145 K HN 0.508 nan 8.250 nan 0.000 0.451 146 D N 1.310 121.717 120.400 0.012 0.000 2.194 146 D HA -0.087 4.553 4.640 -0.000 0.000 0.204 146 D C 1.814 178.230 176.300 0.194 0.000 0.964 146 D CA 1.909 56.011 54.000 0.171 0.000 0.846 146 D CB 0.130 40.996 40.800 0.110 0.000 0.962 146 D HN 0.563 nan 8.370 nan 0.000 0.490 147 T N -2.493 112.147 114.554 0.142 0.000 3.044 147 T HA -0.039 4.311 4.350 -0.000 0.000 0.250 147 T C 0.830 175.612 174.700 0.137 0.000 1.081 147 T CA -0.490 61.690 62.100 0.133 0.000 1.040 147 T CB -0.367 68.555 68.868 0.090 0.000 0.962 147 T HN -0.088 nan 8.240 nan 0.000 0.506 148 Y N 2.224 122.509 120.300 -0.024 0.000 2.712 148 Y HA 0.143 4.693 4.550 -0.000 0.000 0.333 148 Y C 1.390 177.199 175.900 -0.151 0.000 1.225 148 Y CA -1.808 56.202 58.100 -0.151 0.000 1.499 148 Y CB 0.168 38.411 38.460 -0.362 0.000 1.288 148 Y HN 0.196 nan 8.280 nan 0.000 0.575 149 Y N 4.836 124.577 120.300 -0.932 0.000 2.069 149 Y HA -0.371 4.179 4.550 -0.000 0.000 0.278 149 Y C 1.449 176.872 175.900 -0.796 0.000 1.175 149 Y CA 2.342 59.957 58.100 -0.807 0.000 1.134 149 Y CB -0.737 37.209 38.460 -0.857 0.000 0.965 149 Y HN 0.751 nan 8.280 nan 0.000 0.498 150 Y N 0.319 119.956 120.300 -1.105 0.000 2.616 150 Y HA -0.067 4.483 4.550 -0.000 0.000 0.296 150 Y C 2.608 178.207 175.900 -0.502 0.000 1.154 150 Y CA 1.119 58.746 58.100 -0.790 0.000 1.325 150 Y CB -0.470 37.587 38.460 -0.672 0.000 1.007 150 Y HN 0.143 nan 8.280 nan 0.000 0.542 151 R N -0.023 120.367 120.500 -0.184 0.000 2.062 151 R HA -0.123 4.217 4.340 -0.000 0.000 0.231 151 R C 2.522 178.805 176.300 -0.028 0.000 1.136 151 R CA 1.493 57.719 56.100 0.210 0.000 0.948 151 R CB -0.791 29.629 30.300 0.201 0.000 0.845 151 R HN 0.414 nan 8.270 nan 0.000 0.430 152 G N 0.105 108.842 108.800 -0.105 0.000 2.418 152 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.217 152 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.217 152 G C 1.438 176.339 174.900 0.001 0.000 1.158 152 G CA 0.913 46.027 45.100 0.024 0.000 0.771 152 G HN 0.235 nan 8.290 nan 0.000 0.545 153 V N 0.049 119.882 119.914 -0.135 0.000 2.295 153 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 153 V C 2.454 178.681 176.094 0.220 0.000 1.049 153 V CA 1.492 63.768 62.300 -0.040 0.000 1.024 153 V CB -0.762 30.953 31.823 -0.181 0.000 0.648 153 V HN 0.352 nan 8.190 nan 0.000 0.447 154 Y N 0.247 120.599 120.300 0.086 0.000 2.128 154 Y HA -0.189 4.361 4.550 -0.000 0.000 0.284 154 Y C 2.361 178.278 175.900 0.029 0.000 1.154 154 Y CA 1.046 59.187 58.100 0.069 0.000 1.149 154 Y CB -0.982 37.597 38.460 0.199 0.000 0.976 154 Y HN 0.157 nan 8.280 nan 0.000 0.505 155 L N -0.512 120.850 121.223 0.233 0.000 2.046 155 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 155 L C 2.049 179.011 176.870 0.153 0.000 1.077 155 L CA 1.486 56.403 54.840 0.128 0.000 0.747 155 L CB -0.646 41.426 42.059 0.021 0.000 0.896 155 L HN 0.134 nan 8.230 nan 0.000 0.432 156 D N 0.485 120.998 120.400 0.188 0.000 2.149 156 D HA -0.185 4.455 4.640 -0.000 0.000 0.198 156 D C 2.235 178.717 176.300 0.303 0.000 0.990 156 D CA 1.573 55.736 54.000 0.273 0.000 0.839 156 D CB -0.069 40.859 40.800 0.213 0.000 0.948 156 D HN 0.341 nan 8.370 nan 0.000 0.460 157 A N 0.635 123.582 122.820 0.211 0.000 1.902 157 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 157 A C 2.560 180.240 177.584 0.159 0.000 1.181 157 A CA 1.188 53.361 52.037 0.227 0.000 0.623 157 A CB -0.696 18.228 19.000 -0.127 0.000 0.818 157 A HN 0.150 nan 8.150 nan 0.000 0.443 158 V N 0.089 120.043 119.914 0.066 0.000 2.270 158 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 158 V C 2.673 178.757 176.094 -0.018 0.000 1.043 158 V CA 2.316 64.622 62.300 0.010 0.000 1.014 158 V CB -0.783 31.034 31.823 -0.010 0.000 0.645 158 V HN 0.644 nan 8.190 nan 0.000 0.447 159 R N 1.258 121.760 120.500 0.004 0.000 2.117 159 R HA -0.158 4.182 4.340 -0.000 0.000 0.243 159 R C 2.098 178.180 176.300 -0.363 0.000 1.143 159 R CA 2.026 58.060 56.100 -0.110 0.000 0.968 159 R CB -1.136 29.193 30.300 0.048 0.000 0.863 159 R HN 0.460 nan 8.270 nan 0.000 0.444 160 A N 0.452 123.136 122.820 -0.227 0.000 1.883 160 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 160 A C 2.337 179.749 177.584 -0.287 0.000 1.186 160 A CA 1.755 53.621 52.037 -0.286 0.000 0.624 160 A CB -0.691 18.463 19.000 0.256 0.000 0.822 160 A HN 0.378 nan 8.150 nan 0.000 0.444 161 L N -0.725 120.414 121.223 -0.139 0.000 2.083 161 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 161 L C 2.624 179.350 176.870 -0.240 0.000 1.083 161 L CA 1.603 56.355 54.840 -0.146 0.000 0.752 161 L CB -0.601 41.420 42.059 -0.064 0.000 0.899 161 L HN 0.495 nan 8.230 nan 0.000 0.433 162 E N -0.388 119.660 120.200 -0.254 0.000 2.077 162 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 162 E C 2.262 178.627 176.600 -0.392 0.000 0.989 162 E CA 1.398 57.639 56.400 -0.265 0.000 0.800 162 E CB -0.161 29.409 29.700 -0.216 0.000 0.746 162 E HN 0.290 nan 8.360 nan 0.000 0.452 163 V N 1.825 121.409 119.914 -0.549 0.000 2.261 163 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 163 V C 2.317 177.746 176.094 -1.108 0.000 1.047 163 V CA 1.244 63.087 62.300 -0.762 0.000 1.015 163 V CB -0.404 30.876 31.823 -0.904 0.000 0.642 163 V HN 0.251 nan 8.190 nan 0.000 0.446 164 I N 0.111 120.122 120.570 -0.931 0.000 2.127 164 I HA -0.312 3.857 4.170 -0.000 0.000 0.241 164 I C 2.611 178.376 176.117 -0.587 0.000 1.075 164 I CA 1.939 62.718 61.300 -0.869 0.000 1.334 164 I CB -1.391 36.378 38.000 -0.386 0.000 1.040 164 I HN 0.480 nan 8.210 nan 0.000 0.405 165 Q N 0.946 120.517 119.800 -0.382 0.000 2.152 165 Q HA -0.247 4.093 4.340 -0.000 0.000 0.206 165 Q C 2.197 178.062 176.000 -0.225 0.000 0.985 165 Q CA 2.763 58.421 55.803 -0.242 0.000 0.863 165 Q CB -0.038 28.579 28.738 -0.202 0.000 0.904 165 Q HN 0.615 nan 8.270 nan 0.000 0.422 166 S N -0.674 114.839 115.700 -0.313 0.000 2.547 166 S HA -0.016 4.454 4.470 -0.000 0.000 0.235 166 S C 0.282 174.866 174.600 -0.027 0.000 0.980 166 S CA -0.278 57.808 58.200 -0.190 0.000 0.941 166 S CB -0.193 62.879 63.200 -0.214 0.000 0.763 166 S HN 0.192 nan 8.310 nan 0.000 0.532 167 F N 3.412 123.291 119.950 -0.118 0.000 2.484 167 F HA 0.347 4.874 4.527 -0.000 0.000 0.360 167 F C -0.865 174.906 175.800 -0.049 0.000 1.101 167 F CA -2.967 54.980 58.000 -0.087 0.000 1.251 167 F CB 0.233 39.184 39.000 -0.081 0.000 1.132 167 F HN 0.021 nan 8.300 nan 0.000 0.570 168 P HA -0.188 nan 4.420 nan 0.000 0.217 168 P C 0.817 178.150 177.300 0.056 0.000 1.150 168 P CA 1.542 64.682 63.100 0.066 0.000 0.832 168 P CB 0.037 31.754 31.700 0.029 0.000 0.787 169 E N 0.519 120.768 120.200 0.083 0.000 2.485 169 E HA 0.053 4.403 4.350 -0.000 0.000 0.194 169 E C -0.071 176.605 176.600 0.126 0.000 1.098 169 E CA -0.022 56.424 56.400 0.076 0.000 0.878 169 E CB -0.606 29.169 29.700 0.125 0.000 0.939 169 E HN 0.086 nan 8.360 nan 0.000 0.503 170 V N 2.040 122.036 119.914 0.137 0.000 2.448 170 V HA 0.111 4.231 4.120 -0.000 0.000 0.295 170 V C -0.478 175.634 176.094 0.030 0.000 1.025 170 V CA -1.039 61.341 62.300 0.132 0.000 0.859 170 V CB 1.696 33.626 31.823 0.178 0.000 0.988 170 V HN 0.036 nan 8.190 nan 0.000 0.431 171 D N 4.400 124.811 120.400 0.020 0.000 2.402 171 D HA 0.053 4.693 4.640 -0.000 0.000 0.235 171 D C 1.488 177.720 176.300 -0.113 0.000 1.226 171 D CA -0.279 53.699 54.000 -0.037 0.000 0.918 171 D CB 1.038 41.852 40.800 0.022 0.000 1.043 171 D HN 0.711 nan 8.370 nan 0.000 0.506 172 E N 3.617 123.655 120.200 -0.270 0.000 2.393 172 E HA -0.247 4.103 4.350 -0.000 0.000 0.201 172 E C 0.278 176.677 176.600 -0.334 0.000 1.025 172 E CA 1.154 57.359 56.400 -0.325 0.000 0.856 172 E CB -0.372 29.100 29.700 -0.380 0.000 0.771 172 E HN 0.635 nan 8.360 nan 0.000 0.526 173 H N 0.645 119.719 119.070 0.007 0.000 2.539 173 H HA 0.304 4.860 4.556 -0.000 0.000 0.269 173 H C 0.377 175.716 175.328 0.018 0.000 0.980 173 H CA 0.111 56.163 56.048 0.006 0.000 1.152 173 H CB 0.406 30.171 29.762 0.005 0.000 1.407 173 H HN 0.113 nan 8.280 nan 0.000 0.564 174 R N 0.889 121.438 120.500 0.081 0.000 2.738 174 R HA 0.381 4.721 4.340 -0.000 0.000 0.280 174 R C -0.740 175.608 176.300 0.079 0.000 1.456 174 R CA -0.102 56.053 56.100 0.091 0.000 1.612 174 R CB 0.845 31.211 30.300 0.110 0.000 1.286 174 R HN 0.034 nan 8.270 nan 0.000 0.660 175 I N 0.364 120.958 120.570 0.041 0.000 2.433 175 I HA 0.480 4.650 4.170 -0.000 0.000 0.292 175 I C 0.503 176.620 176.117 -0.000 0.000 1.001 175 I CA -0.784 60.529 61.300 0.021 0.000 1.119 175 I CB 2.148 40.141 38.000 -0.012 0.000 1.289 175 I HN 0.257 nan 8.210 nan 0.000 0.438 176 G N 4.664 113.445 108.800 -0.032 0.000 2.498 176 G HA2 0.714 4.673 3.960 -0.000 0.000 0.312 176 G HA3 0.714 4.673 3.960 -0.000 0.000 0.312 176 G C -1.033 173.813 174.900 -0.090 0.000 1.230 176 G CA -0.564 44.500 45.100 -0.060 0.000 0.968 176 G HN 0.477 nan 8.290 nan 0.000 0.481 177 V N -0.828 119.059 119.914 -0.045 0.000 2.540 177 V HA 0.853 4.972 4.120 -0.000 0.000 0.302 177 V C -0.139 175.943 176.094 -0.019 0.000 1.035 177 V CA -0.967 61.332 62.300 -0.002 0.000 0.873 177 V CB 0.793 32.712 31.823 0.159 0.000 0.992 177 V HN 0.964 nan 8.190 nan 0.000 0.428 178 I N 1.216 121.741 120.570 -0.074 0.000 2.969 178 I HA 1.121 5.290 4.170 -0.000 0.000 0.307 178 I C -0.009 176.134 176.117 0.044 0.000 1.149 178 I CA -0.759 60.503 61.300 -0.063 0.000 1.008 178 I CB 2.399 40.259 38.000 -0.233 0.000 1.232 178 I HN 1.132 nan 8.210 nan 0.000 0.435 179 G N 1.372 110.213 108.800 0.068 0.000 2.340 179 G HA2 0.540 4.500 3.960 -0.000 0.000 0.298 179 G HA3 0.540 4.500 3.960 -0.000 0.000 0.298 179 G C -1.543 173.380 174.900 0.037 0.000 1.498 179 G CA -0.236 44.931 45.100 0.112 0.000 0.847 179 G HN 1.066 nan 8.290 nan 0.000 0.594 180 G N -0.957 107.870 108.800 0.044 0.000 2.482 180 G HA2 0.893 4.853 3.960 -0.000 0.000 0.317 180 G HA3 0.893 4.853 3.960 -0.000 0.000 0.317 180 G C 0.717 175.680 174.900 0.105 0.000 1.241 180 G CA 1.371 46.414 45.100 -0.095 0.000 0.967 180 G HN 2.392 nan 8.290 nan 0.000 0.482 181 A N 0.833 123.764 122.820 0.185 0.000 5.093 181 A HA -0.384 3.936 4.320 -0.000 0.000 0.329 181 A C 2.047 179.814 177.584 0.304 0.000 1.836 181 A CA 2.445 54.725 52.037 0.406 0.000 0.707 181 A CB -1.698 17.595 19.000 0.489 0.000 1.389 181 A HN 1.174 nan 8.150 nan 0.000 0.383 182 Q N -0.230 119.742 119.800 0.286 0.000 2.084 182 Q HA -0.004 4.335 4.340 -0.000 0.000 0.202 182 Q C 2.126 178.232 176.000 0.176 0.000 0.978 182 Q CA 2.495 58.487 55.803 0.315 0.000 0.844 182 Q CB -0.714 28.251 28.738 0.379 0.000 0.898 182 Q HN 1.137 nan 8.270 nan 0.000 0.426 183 G N -0.159 108.741 108.800 0.167 0.000 2.418 183 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 183 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 183 G C 1.316 176.277 174.900 0.102 0.000 1.158 183 G CA 0.686 45.884 45.100 0.164 0.000 0.771 183 G HN 0.533 nan 8.290 nan 0.000 0.545 184 G N 0.870 109.712 108.800 0.070 0.000 2.422 184 G HA2 0.097 4.056 3.960 -0.000 0.000 0.218 184 G HA3 0.097 4.056 3.960 -0.000 0.000 0.218 184 G C 1.968 176.850 174.900 -0.030 0.000 1.140 184 G CA 1.410 46.517 45.100 0.012 0.000 0.775 184 G HN 0.628 nan 8.290 nan 0.000 0.545 185 A N 0.503 123.313 122.820 -0.017 0.000 1.929 185 A HA 0.199 4.519 4.320 -0.000 0.000 0.216 185 A C 2.367 179.793 177.584 -0.262 0.000 1.176 185 A CA 0.885 52.873 52.037 -0.082 0.000 0.628 185 A CB -0.285 18.709 19.000 -0.012 0.000 0.816 185 A HN 0.338 nan 8.150 nan 0.000 0.444 186 L N -0.921 120.100 121.223 -0.338 0.000 2.156 186 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 186 L C 3.040 179.450 176.870 -0.767 0.000 1.095 186 L CA 0.895 55.305 54.840 -0.716 0.000 0.770 186 L CB -0.585 40.862 42.059 -1.020 0.000 0.914 186 L HN 0.449 nan 8.230 nan 0.000 0.439 187 A N 0.540 123.129 122.820 -0.385 0.000 1.898 187 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 187 A C 2.189 179.697 177.584 -0.126 0.000 1.181 187 A CA 1.349 53.340 52.037 -0.076 0.000 0.620 187 A CB -0.485 18.574 19.000 0.098 0.000 0.819 187 A HN 0.321 nan 8.150 nan 0.000 0.442 188 I N -0.417 120.060 120.570 -0.156 0.000 2.286 188 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 188 I C 2.968 178.963 176.117 -0.203 0.000 1.104 188 I CA 0.933 62.152 61.300 -0.134 0.000 1.397 188 I CB -0.367 37.571 38.000 -0.103 0.000 1.072 188 I HN 0.346 nan 8.210 nan 0.000 0.417 189 A N 0.899 123.505 122.820 -0.357 0.000 1.933 189 A HA -0.178 4.141 4.320 -0.000 0.000 0.218 189 A C 2.535 179.876 177.584 -0.405 0.000 1.175 189 A CA 1.920 53.656 52.037 -0.501 0.000 0.628 189 A CB -0.778 17.552 19.000 -1.117 0.000 0.814 189 A HN 0.436 nan 8.150 nan 0.000 0.444 190 A N -0.217 122.383 122.820 -0.367 0.000 1.902 190 A HA 0.188 4.507 4.320 -0.000 0.000 0.217 190 A C 2.475 179.987 177.584 -0.119 0.000 1.181 190 A CA 1.968 53.874 52.037 -0.218 0.000 0.623 190 A CB -0.947 17.972 19.000 -0.135 0.000 0.818 190 A HN 1.071 nan 8.150 nan 0.000 0.443 191 A N -0.396 122.369 122.820 -0.092 0.000 2.015 191 A HA 0.238 4.558 4.320 -0.000 0.000 0.219 191 A C 2.376 179.943 177.584 -0.028 0.000 1.163 191 A CA 1.807 53.818 52.037 -0.044 0.000 0.646 191 A CB -0.708 18.276 19.000 -0.026 0.000 0.806 191 A HN 0.966 nan 8.150 nan 0.000 0.448 192 A N -0.600 122.201 122.820 -0.031 0.000 1.970 192 A HA 0.203 4.523 4.320 -0.000 0.000 0.216 192 A C 1.875 179.507 177.584 0.080 0.000 1.170 192 A CA 1.077 53.164 52.037 0.083 0.000 0.645 192 A CB -0.311 18.743 19.000 0.090 0.000 0.816 192 A HN 0.437 nan 8.150 nan 0.000 0.447 193 L N -0.965 120.223 121.223 -0.059 0.000 2.607 193 L HA 0.194 4.534 4.340 -0.000 0.000 0.228 193 L C 0.788 177.595 176.870 -0.105 0.000 1.123 193 L CA 0.234 55.009 54.840 -0.109 0.000 0.890 193 L CB 0.244 42.177 42.059 -0.210 0.000 1.103 193 L HN 0.332 nan 8.230 nan 0.000 0.468 194 S N -0.397 115.252 115.700 -0.085 0.000 2.564 194 S HA 0.287 4.757 4.470 -0.000 0.000 0.274 194 S C -0.619 173.945 174.600 -0.060 0.000 1.124 194 S CA -0.670 57.485 58.200 -0.075 0.000 0.869 194 S CB 1.605 64.766 63.200 -0.065 0.000 1.105 194 S HN 0.283 nan 8.310 nan 0.000 0.472 195 D N 2.905 123.270 120.400 -0.058 0.000 2.402 195 D HA 0.182 4.821 4.640 -0.000 0.000 0.216 195 D C 1.282 177.563 176.300 -0.032 0.000 1.128 195 D CA -0.127 53.847 54.000 -0.043 0.000 0.833 195 D CB -0.227 40.545 40.800 -0.047 0.000 0.971 195 D HN 0.520 nan 8.370 nan 0.000 0.503 196 I N 0.648 121.194 120.570 -0.040 0.000 2.233 196 I HA -0.008 4.162 4.170 -0.000 0.000 0.243 196 I C -1.139 174.962 176.117 -0.027 0.000 1.093 196 I CA 0.245 61.520 61.300 -0.041 0.000 1.380 196 I CB -1.194 36.768 38.000 -0.063 0.000 1.067 196 I HN -0.026 nan 8.210 nan 0.000 0.413 197 P HA -0.006 nan 4.420 nan 0.000 0.276 197 P C 0.024 177.321 177.300 -0.004 0.000 1.230 197 P CA 0.296 63.390 63.100 -0.009 0.000 0.776 197 P CB 1.290 32.990 31.700 0.001 0.000 0.888 198 K N 2.144 122.544 120.400 -0.000 0.000 2.284 198 K HA 0.086 4.406 4.320 -0.000 0.000 0.198 198 K C 0.502 177.080 176.600 -0.037 0.000 1.048 198 K CA 0.640 56.923 56.287 -0.006 0.000 0.987 198 K CB 0.298 32.807 32.500 0.014 0.000 0.800 198 K HN 0.463 nan 8.250 nan 0.000 0.486 199 V N -1.658 118.244 119.914 -0.019 0.000 3.114 199 V HA 0.606 4.725 4.120 -0.000 0.000 0.308 199 V C -0.940 175.203 176.094 0.083 0.000 1.168 199 V CA -1.081 61.228 62.300 0.015 0.000 1.015 199 V CB 2.027 33.831 31.823 -0.033 0.000 1.050 199 V HN -0.259 nan 8.190 nan 0.000 0.433 200 V N 2.281 122.279 119.914 0.139 0.000 2.638 200 V HA 0.705 4.825 4.120 -0.000 0.000 0.306 200 V C -0.625 175.486 176.094 0.027 0.000 1.052 200 V CA -0.463 61.879 62.300 0.070 0.000 0.885 200 V CB 1.923 33.760 31.823 0.024 0.000 0.999 200 V HN 0.838 nan 8.190 nan 0.000 0.424 201 V N 3.410 123.324 119.914 0.000 0.000 2.483 201 V HA 0.876 4.995 4.120 -0.000 0.000 0.297 201 V C -0.014 176.078 176.094 -0.004 0.000 1.027 201 V CA -0.457 61.816 62.300 -0.046 0.000 0.855 201 V CB 1.768 33.572 31.823 -0.032 0.000 0.995 201 V HN 1.022 nan 8.190 nan 0.000 0.424 202 A N 3.205 126.015 122.820 -0.017 0.000 2.375 202 A HA 0.740 5.059 4.320 -0.000 0.000 0.291 202 A C -0.996 176.478 177.584 -0.184 0.000 1.160 202 A CA -0.662 51.338 52.037 -0.061 0.000 0.747 202 A CB 0.776 19.743 19.000 -0.056 0.000 1.170 202 A HN 0.787 nan 8.150 nan 0.000 0.458 203 D N 2.424 122.635 120.400 -0.315 0.000 2.348 203 D HA 0.386 5.026 4.640 -0.000 0.000 0.253 203 D C -0.109 175.612 176.300 -0.965 0.000 1.161 203 D CA 0.508 54.019 54.000 -0.815 0.000 0.876 203 D CB -0.021 40.161 40.800 -1.029 0.000 1.160 203 D HN 0.572 nan 8.370 nan 0.000 0.459 204 Y N 0.060 120.286 120.300 -0.125 0.000 3.027 204 Y HA -0.205 4.345 4.550 -0.000 0.000 0.213 204 Y C -2.166 173.788 175.900 0.091 0.000 1.196 204 Y CA -1.349 56.746 58.100 -0.007 0.000 0.780 204 Y CB -2.171 36.316 38.460 0.046 0.000 1.183 204 Y HN 0.287 nan 8.280 nan 0.000 0.395 205 P HA -0.055 nan 4.420 nan 0.000 0.265 205 P C -0.052 177.408 177.300 0.267 0.000 1.187 205 P CA 0.433 63.621 63.100 0.148 0.000 0.766 205 P CB 0.954 32.686 31.700 0.053 0.000 0.820 206 Y N 4.229 124.584 120.300 0.091 0.000 2.518 206 Y HA 0.331 4.881 4.550 -0.000 0.000 0.332 206 Y C 1.027 176.909 175.900 -0.031 0.000 1.276 206 Y CA -1.036 57.084 58.100 0.033 0.000 1.418 206 Y CB 0.361 38.807 38.460 -0.025 0.000 1.527 206 Y HN 0.283 nan 8.280 nan 0.000 0.549 207 L N 1.975 122.704 121.223 -0.825 0.000 3.660 207 L HA -0.230 4.110 4.340 -0.000 0.000 0.440 207 L C -0.464 176.025 176.870 -0.635 0.000 1.262 207 L CA 0.979 55.369 54.840 -0.750 0.000 0.837 207 L CB -2.030 39.837 42.059 -0.320 0.000 1.689 207 L HN 0.483 nan 8.230 nan 0.000 0.890 208 S N 0.386 115.755 115.700 -0.553 0.000 2.571 208 S HA 0.627 5.097 4.470 -0.000 0.000 0.284 208 S C 0.392 174.791 174.600 -0.334 0.000 1.128 208 S CA -0.063 57.932 58.200 -0.342 0.000 0.970 208 S CB 1.636 64.783 63.200 -0.088 0.000 1.039 208 S HN 0.503 nan 8.310 nan 0.000 0.485 209 N N 2.858 121.424 118.700 -0.223 0.000 2.714 209 N HA -0.165 4.575 4.740 -0.000 0.000 0.253 209 N C 0.085 175.535 175.510 -0.100 0.000 1.024 209 N CA 0.829 53.825 53.050 -0.091 0.000 0.726 209 N CB -1.891 36.603 38.487 0.012 0.000 0.908 209 N HN 0.601 nan 8.380 nan 0.000 0.542 210 F N 0.458 120.421 119.950 0.020 0.000 2.115 210 F HA -0.220 4.307 4.527 -0.000 0.000 0.300 210 F C 2.147 177.997 175.800 0.082 0.000 1.092 210 F CA 2.044 60.089 58.000 0.075 0.000 1.245 210 F CB -0.224 38.924 39.000 0.247 0.000 0.995 210 F HN 0.408 nan 8.300 nan 0.000 0.481 211 E N -0.597 119.680 120.200 0.128 0.000 2.153 211 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 211 E C 2.289 178.847 176.600 -0.071 0.000 0.988 211 E CA 0.993 57.278 56.400 -0.192 0.000 0.811 211 E CB -0.194 29.281 29.700 -0.375 0.000 0.746 211 E HN 0.389 nan 8.360 nan 0.000 0.466 212 R N 0.524 121.008 120.500 -0.026 0.000 2.112 212 R HA 0.048 4.388 4.340 -0.000 0.000 0.216 212 R C 2.301 178.558 176.300 -0.072 0.000 1.080 212 R CA 0.898 56.981 56.100 -0.029 0.000 0.996 212 R CB -0.087 30.224 30.300 0.018 0.000 0.902 212 R HN 0.102 nan 8.270 nan 0.000 0.449 213 A N 1.172 123.891 122.820 -0.168 0.000 1.903 213 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 213 A C 2.148 179.600 177.584 -0.219 0.000 1.191 213 A CA 2.085 53.876 52.037 -0.410 0.000 0.638 213 A CB -0.993 17.361 19.000 -1.078 0.000 0.823 213 A HN 0.353 nan 8.150 nan 0.000 0.451 214 V N -2.904 117.003 119.914 -0.011 0.000 3.078 214 V HA -0.098 4.022 4.120 -0.000 0.000 0.265 214 V C 0.929 177.092 176.094 0.115 0.000 1.122 214 V CA 2.219 64.603 62.300 0.140 0.000 1.141 214 V CB -0.566 31.464 31.823 0.346 0.000 0.735 214 V HN 0.440 nan 8.190 nan 0.000 0.498 215 D N -0.500 119.933 120.400 0.055 0.000 2.407 215 D HA 0.241 4.881 4.640 -0.000 0.000 0.208 215 D C 1.739 178.044 176.300 0.009 0.000 1.083 215 D CA 0.603 54.627 54.000 0.041 0.000 0.844 215 D CB 1.523 42.337 40.800 0.022 0.000 0.967 215 D HN 0.500 nan 8.370 nan 0.000 0.506 216 V N 0.524 120.430 119.914 -0.013 0.000 3.484 216 V HA 0.267 4.387 4.120 -0.000 0.000 0.252 216 V C 1.004 177.101 176.094 0.005 0.000 1.282 216 V CA 0.103 62.390 62.300 -0.022 0.000 1.104 216 V CB 0.497 32.287 31.823 -0.056 0.000 0.868 216 V HN 0.081 nan 8.190 nan 0.000 0.457 217 A N 0.245 123.076 122.820 0.018 0.000 2.483 217 A HA 0.378 4.698 4.320 -0.000 0.000 0.238 217 A C 0.691 178.321 177.584 0.078 0.000 1.070 217 A CA 0.410 52.496 52.037 0.082 0.000 0.770 217 A CB 0.162 19.272 19.000 0.184 0.000 1.008 217 A HN 0.426 nan 8.150 nan 0.000 0.497 218 L N 0.360 121.625 121.223 0.071 0.000 2.731 218 L HA 0.266 4.606 4.340 -0.000 0.000 0.240 218 L C 0.540 177.445 176.870 0.058 0.000 1.120 218 L CA 0.383 55.257 54.840 0.056 0.000 0.913 218 L CB -0.045 42.038 42.059 0.039 0.000 1.213 218 L HN 0.799 nan 8.230 nan 0.000 0.515 219 E N -0.974 119.267 120.200 0.067 0.000 2.456 219 E HA 0.316 4.666 4.350 -0.000 0.000 0.276 219 E C -0.910 175.730 176.600 0.066 0.000 0.981 219 E CA -0.946 55.486 56.400 0.054 0.000 0.814 219 E CB 1.344 31.060 29.700 0.026 0.000 1.382 219 E HN -0.109 nan 8.360 nan 0.000 0.459 220 Q N 1.365 121.195 119.800 0.049 0.000 2.524 220 Q HA 0.087 4.427 4.340 -0.000 0.000 0.246 220 Q C -1.667 174.297 176.000 -0.059 0.000 1.063 220 Q CA -0.900 54.927 55.803 0.040 0.000 0.945 220 Q CB 0.124 28.901 28.738 0.066 0.000 1.292 220 Q HN 0.375 nan 8.270 nan 0.000 0.518 221 P HA 0.038 nan 4.420 nan 0.000 0.267 221 P C 0.467 177.803 177.300 0.060 0.000 1.289 221 P CA 0.299 63.332 63.100 -0.112 0.000 0.866 221 P CB 0.227 31.628 31.700 -0.499 0.000 1.309 222 Y N 1.210 121.616 120.300 0.177 0.000 2.207 222 Y HA -0.130 4.419 4.550 -0.000 0.000 0.287 222 Y C 2.352 178.332 175.900 0.133 0.000 1.156 222 Y CA 1.226 59.460 58.100 0.223 0.000 1.182 222 Y CB -1.353 37.242 38.460 0.224 0.000 0.979 222 Y HN -0.140 nan 8.280 nan 0.000 0.521 223 L N -0.197 121.184 121.223 0.263 0.000 2.549 223 L HA -0.205 4.135 4.340 -0.000 0.000 0.230 223 L C 1.974 178.908 176.870 0.107 0.000 1.162 223 L CA 0.992 55.930 54.840 0.163 0.000 0.834 223 L CB -0.512 41.624 42.059 0.127 0.000 0.947 223 L HN 0.312 nan 8.230 nan 0.000 0.452 224 E N 0.499 120.763 120.200 0.106 0.000 2.153 224 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 224 E C 2.239 178.842 176.600 0.006 0.000 0.988 224 E CA 1.009 57.450 56.400 0.069 0.000 0.811 224 E CB -0.007 29.744 29.700 0.086 0.000 0.746 224 E HN 0.570 nan 8.360 nan 0.000 0.466 225 I N 1.284 121.833 120.570 -0.035 0.000 2.315 225 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 225 I C 1.605 177.468 176.117 -0.423 0.000 1.117 225 I CA 0.873 61.999 61.300 -0.288 0.000 1.404 225 I CB -0.303 37.554 38.000 -0.238 0.000 1.071 225 I HN 0.066 nan 8.210 nan 0.000 0.419 226 N N 0.674 119.314 118.700 -0.099 0.000 2.142 226 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 226 N C 1.926 177.453 175.510 0.029 0.000 1.023 226 N CA 1.362 54.434 53.050 0.037 0.000 0.852 226 N CB -0.337 38.222 38.487 0.120 0.000 0.998 226 N HN 0.122 nan 8.380 nan 0.000 0.424 227 S N -0.250 115.462 115.700 0.020 0.000 2.399 227 S HA -0.143 4.327 4.470 -0.000 0.000 0.231 227 S C 1.613 176.226 174.600 0.022 0.000 1.022 227 S CA 0.681 58.901 58.200 0.032 0.000 0.983 227 S CB -0.383 62.842 63.200 0.040 0.000 0.803 227 S HN 0.429 nan 8.310 nan 0.000 0.480 228 Y N 1.564 121.770 120.300 -0.157 0.000 2.133 228 Y HA -0.119 4.430 4.550 -0.000 0.000 0.287 228 Y C 1.713 177.585 175.900 -0.047 0.000 1.134 228 Y CA 1.286 59.287 58.100 -0.165 0.000 1.133 228 Y CB -0.531 37.730 38.460 -0.332 0.000 0.987 228 Y HN 0.179 nan 8.280 nan 0.000 0.502 229 F N 0.413 120.352 119.950 -0.019 0.000 2.269 229 F HA -0.113 4.414 4.527 -0.000 0.000 0.301 229 F C 2.388 178.128 175.800 -0.100 0.000 1.082 229 F CA 1.246 59.192 58.000 -0.090 0.000 1.360 229 F CB -0.989 38.021 39.000 0.017 0.000 1.041 229 F HN 0.021 nan 8.300 nan 0.000 0.512 230 R N -0.033 120.530 120.500 0.106 0.000 2.092 230 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 230 R C 2.130 178.421 176.300 -0.016 0.000 1.119 230 R CA 1.130 57.259 56.100 0.048 0.000 0.970 230 R CB -0.241 30.084 30.300 0.042 0.000 0.864 230 R HN 0.218 nan 8.270 nan 0.000 0.440 231 R N -0.100 120.356 120.500 -0.073 0.000 2.240 231 R HA 0.045 4.385 4.340 -0.000 0.000 0.203 231 R C -0.208 176.000 176.300 -0.154 0.000 1.011 231 R CA 0.540 56.575 56.100 -0.108 0.000 1.007 231 R CB 0.169 30.398 30.300 -0.118 0.000 0.911 231 R HN 0.128 nan 8.270 nan 0.000 0.468 232 N N -0.451 118.126 118.700 -0.205 0.000 2.762 232 N HA 0.021 4.760 4.740 -0.000 0.000 0.252 232 N C -0.026 175.433 175.510 -0.085 0.000 1.269 232 N CA -0.200 52.736 53.050 -0.191 0.000 0.799 232 N CB 1.754 40.013 38.487 -0.381 0.000 1.173 232 N HN -0.037 nan 8.380 nan 0.000 0.516 233 S N -0.930 114.738 115.700 -0.052 0.000 2.469 233 S HA -0.138 4.332 4.470 -0.000 0.000 0.238 233 S C 0.760 175.339 174.600 -0.036 0.000 0.998 233 S CA 0.258 58.439 58.200 -0.031 0.000 0.957 233 S CB -0.097 63.089 63.200 -0.023 0.000 0.764 233 S HN 0.460 nan 8.310 nan 0.000 0.514 234 D N 3.428 123.807 120.400 -0.035 0.000 2.520 234 D HA 0.106 4.746 4.640 -0.000 0.000 0.243 234 D C -1.588 174.688 176.300 -0.040 0.000 1.160 234 D CA -1.649 52.334 54.000 -0.028 0.000 0.877 234 D CB 1.187 41.979 40.800 -0.015 0.000 1.150 234 D HN 0.063 nan 8.370 nan 0.000 0.494 235 P HA -0.132 nan 4.420 nan 0.000 0.216 235 P C 1.039 178.310 177.300 -0.048 0.000 1.150 235 P CA 1.366 64.430 63.100 -0.059 0.000 0.837 235 P CB 0.266 31.942 31.700 -0.040 0.000 0.786 236 K N -0.653 119.735 120.400 -0.020 0.000 2.147 236 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 236 K C 1.922 178.532 176.600 0.017 0.000 1.049 236 K CA 1.055 57.343 56.287 0.001 0.000 0.936 236 K CB -0.788 31.718 32.500 0.010 0.000 0.722 236 K HN 0.027 nan 8.250 nan 0.000 0.446 237 V N 1.648 121.576 119.914 0.023 0.000 2.287 237 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 237 V C 2.287 178.444 176.094 0.104 0.000 1.053 237 V CA 1.866 64.222 62.300 0.094 0.000 1.027 237 V CB -0.391 31.493 31.823 0.102 0.000 0.646 237 V HN 0.386 nan 8.190 nan 0.000 0.447 238 E N -0.191 119.954 120.200 -0.093 0.000 2.051 238 E HA -0.286 4.063 4.350 -0.000 0.000 0.192 238 E C 2.313 178.878 176.600 -0.059 0.000 0.991 238 E CA 1.629 57.794 56.400 -0.392 0.000 0.799 238 E CB -0.088 29.209 29.700 -0.671 0.000 0.748 238 E HN 0.693 nan 8.360 nan 0.000 0.449 239 E N 0.203 120.407 120.200 0.008 0.000 2.085 239 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 239 E C 2.004 178.664 176.600 0.099 0.000 0.994 239 E CA 1.365 57.814 56.400 0.081 0.000 0.801 239 E CB 0.054 29.776 29.700 0.037 0.000 0.743 239 E HN -0.079 nan 8.360 nan 0.000 0.453 240 K N 0.572 121.014 120.400 0.071 0.000 2.057 240 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 240 K C 1.721 178.351 176.600 0.050 0.000 1.050 240 K CA 1.387 57.713 56.287 0.065 0.000 0.935 240 K CB -0.472 32.064 32.500 0.060 0.000 0.715 240 K HN 0.164 nan 8.250 nan 0.000 0.439 241 A N -0.132 122.720 122.820 0.053 0.000 1.883 241 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 241 A C 2.197 179.707 177.584 -0.124 0.000 1.186 241 A CA 1.622 53.626 52.037 -0.054 0.000 0.624 241 A CB -1.003 18.036 19.000 0.065 0.000 0.822 241 A HN 0.394 nan 8.150 nan 0.000 0.444 242 F N -0.258 119.729 119.950 0.062 0.000 2.293 242 F HA -0.106 4.421 4.527 -0.000 0.000 0.300 242 F C 2.380 178.162 175.800 -0.031 0.000 1.086 242 F CA 1.276 59.282 58.000 0.008 0.000 1.375 242 F CB 0.043 39.068 39.000 0.041 0.000 1.045 242 F HN 0.418 nan 8.300 nan 0.000 0.516 243 E N 0.125 120.416 120.200 0.151 0.000 2.047 243 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 243 E C 1.986 178.658 176.600 0.120 0.000 0.987 243 E CA 1.799 58.255 56.400 0.093 0.000 0.799 243 E CB -0.076 29.683 29.700 0.098 0.000 0.752 243 E HN 0.217 nan 8.360 nan 0.000 0.449 244 T N 1.694 116.296 114.554 0.081 0.000 2.684 244 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 244 T C 1.902 176.666 174.700 0.107 0.000 1.036 244 T CA 1.299 63.444 62.100 0.076 0.000 1.148 244 T CB -0.234 68.536 68.868 -0.164 0.000 0.863 244 T HN 0.163 nan 8.240 nan 0.000 0.436 245 L N 1.642 122.788 121.223 -0.129 0.000 2.083 245 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 245 L C 2.919 179.889 176.870 0.167 0.000 1.083 245 L CA 1.423 56.136 54.840 -0.212 0.000 0.752 245 L CB -0.866 40.810 42.059 -0.637 0.000 0.899 245 L HN 0.407 nan 8.230 nan 0.000 0.433 246 S N -0.721 115.042 115.700 0.106 0.000 2.402 246 S HA -0.255 4.215 4.470 -0.000 0.000 0.233 246 S C 1.828 176.470 174.600 0.070 0.000 1.030 246 S CA 1.183 59.405 58.200 0.037 0.000 1.003 246 S CB -0.857 62.242 63.200 -0.168 0.000 0.813 246 S HN 0.433 nan 8.310 nan 0.000 0.477 247 Y N 0.558 120.907 120.300 0.081 0.000 2.574 247 Y HA 0.192 4.741 4.550 -0.000 0.000 0.294 247 Y C 1.219 177.073 175.900 -0.076 0.000 1.142 247 Y CA 0.509 58.535 58.100 -0.123 0.000 1.314 247 Y CB -0.367 37.503 38.460 -0.982 0.000 0.991 247 Y HN 0.346 nan 8.280 nan 0.000 0.555 248 F N -1.870 118.407 119.950 0.545 0.000 2.706 248 F HA 0.160 4.687 4.527 -0.000 0.000 0.313 248 F C 0.608 176.738 175.800 0.551 0.000 1.096 248 F CA -0.736 57.618 58.000 0.589 0.000 1.219 248 F CB 0.307 39.535 39.000 0.379 0.000 1.051 248 F HN -0.238 nan 8.300 nan 0.000 0.568 249 D N 1.709 122.469 120.400 0.600 0.000 2.425 249 D HA 0.063 4.703 4.640 -0.000 0.000 0.247 249 D C 1.390 177.770 176.300 0.135 0.000 1.147 249 D CA 0.309 54.529 54.000 0.368 0.000 0.879 249 D CB 1.185 42.158 40.800 0.288 0.000 1.179 249 D HN 0.169 nan 8.370 nan 0.000 0.456 250 L N 4.340 125.579 121.223 0.026 0.000 2.191 250 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 250 L C 2.272 179.061 176.870 -0.134 0.000 1.103 250 L CA 0.761 55.576 54.840 -0.042 0.000 0.769 250 L CB -0.457 41.573 42.059 -0.047 0.000 0.908 250 L HN 0.615 nan 8.230 nan 0.000 0.438 251 I N -2.993 117.463 120.570 -0.190 0.000 2.756 251 I HA -0.162 4.008 4.170 -0.000 0.000 0.262 251 I C 1.696 177.445 176.117 -0.612 0.000 1.225 251 I CA 1.255 62.309 61.300 -0.410 0.000 1.472 251 I CB -0.370 37.373 38.000 -0.428 0.000 1.094 251 I HN 0.238 nan 8.210 nan 0.000 0.454 252 N N 1.080 119.501 118.700 -0.466 0.000 2.388 252 N HA 0.191 4.931 4.740 -0.000 0.000 0.176 252 N C 1.805 176.899 175.510 -0.693 0.000 1.062 252 N CA 0.705 53.332 53.050 -0.704 0.000 0.895 252 N CB 0.363 38.329 38.487 -0.868 0.000 1.018 252 N HN 0.408 nan 8.380 nan 0.000 0.456 253 L N 0.495 121.510 121.223 -0.346 0.000 2.298 253 L HA 0.208 4.547 4.340 -0.000 0.000 0.209 253 L C 2.317 179.053 176.870 -0.224 0.000 1.084 253 L CA 0.284 54.955 54.840 -0.282 0.000 0.816 253 L CB -0.280 41.726 42.059 -0.088 0.000 0.967 253 L HN 0.005 nan 8.230 nan 0.000 0.460 254 A N 0.773 123.485 122.820 -0.181 0.000 1.927 254 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 254 A C 2.310 179.854 177.584 -0.067 0.000 1.185 254 A CA 1.975 53.954 52.037 -0.097 0.000 0.639 254 A CB -1.337 17.624 19.000 -0.065 0.000 0.820 254 A HN 0.449 nan 8.150 nan 0.000 0.451 255 G N -2.463 106.257 108.800 -0.133 0.000 2.501 255 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.220 255 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.220 255 G C 1.051 176.035 174.900 0.141 0.000 1.114 255 G CA 0.840 45.911 45.100 -0.048 0.000 0.757 255 G HN 0.632 nan 8.290 nan 0.000 0.559 256 W N 0.234 121.517 121.300 -0.029 0.000 3.197 256 W HA 0.373 5.033 4.660 -0.000 0.000 0.274 256 W C 0.306 176.801 176.519 -0.040 0.000 1.297 256 W CA -1.165 56.167 57.345 -0.023 0.000 1.662 256 W CB -0.474 28.980 29.460 -0.011 0.000 1.106 256 W HN -0.182 nan 8.180 nan 0.000 0.663 257 V N 3.190 123.196 119.914 0.153 0.000 2.470 257 V HA 0.066 4.185 4.120 -0.000 0.000 0.276 257 V C 0.986 177.106 176.094 0.042 0.000 1.040 257 V CA 0.209 62.548 62.300 0.066 0.000 1.008 257 V CB 0.994 32.829 31.823 0.019 0.000 0.990 257 V HN -0.150 nan 8.190 nan 0.000 0.477 258 K N 2.825 123.242 120.400 0.028 0.000 2.402 258 K HA 0.259 4.579 4.320 -0.000 0.000 0.204 258 K C 0.375 176.978 176.600 0.004 0.000 1.056 258 K CA -0.081 56.215 56.287 0.015 0.000 1.069 258 K CB 0.691 33.198 32.500 0.011 0.000 0.888 258 K HN 0.655 nan 8.250 nan 0.000 0.546 259 Q N 0.925 120.727 119.800 0.003 0.000 2.260 259 Q HA 0.280 4.620 4.340 -0.000 0.000 0.238 259 Q C -2.529 173.474 176.000 0.006 0.000 0.948 259 Q CA -1.917 53.883 55.803 -0.004 0.000 0.895 259 Q CB 0.234 28.970 28.738 -0.004 0.000 1.218 259 Q HN -0.141 nan 8.270 nan 0.000 0.470 260 P HA 0.062 nan 4.420 nan 0.000 0.267 260 P C -1.079 176.317 177.300 0.160 0.000 1.205 260 P CA 0.120 63.251 63.100 0.052 0.000 0.765 260 P CB 0.765 32.399 31.700 -0.110 0.000 0.828 261 T N 3.921 118.535 114.554 0.100 0.000 2.861 261 T HA 0.532 4.882 4.350 -0.000 0.000 0.287 261 T C -0.832 173.781 174.700 -0.146 0.000 1.003 261 T CA -0.412 61.685 62.100 -0.005 0.000 0.977 261 T CB 0.851 69.721 68.868 0.002 0.000 0.996 261 T HN 0.122 nan 8.240 nan 0.000 0.448 262 L N 3.892 124.880 121.223 -0.391 0.000 2.333 262 L HA 0.763 5.103 4.340 -0.000 0.000 0.280 262 L C -1.064 175.730 176.870 -0.126 0.000 1.004 262 L CA -0.417 54.180 54.840 -0.404 0.000 0.820 262 L CB 1.120 42.609 42.059 -0.951 0.000 1.247 262 L HN 0.701 nan 8.230 nan 0.000 0.416 263 M N 3.880 123.424 119.600 -0.094 0.000 2.591 263 M HA 0.849 5.329 4.480 -0.000 0.000 0.306 263 M C -0.809 175.243 176.300 -0.413 0.000 1.190 263 M CA -0.640 54.541 55.300 -0.198 0.000 0.889 263 M CB 2.377 34.870 32.600 -0.179 0.000 1.728 263 M HN 0.725 nan 8.290 nan 0.000 0.458 264 A N 1.994 124.418 122.820 -0.659 0.000 2.435 264 A HA 0.946 5.266 4.320 -0.000 0.000 0.304 264 A C -1.741 175.658 177.584 -0.308 0.000 1.064 264 A CA -0.572 51.025 52.037 -0.734 0.000 0.727 264 A CB 1.606 19.601 19.000 -1.675 0.000 1.284 264 A HN 0.733 nan 8.150 nan 0.000 0.415 265 I N 0.667 121.175 120.570 -0.103 0.000 2.644 265 I HA 0.625 4.795 4.170 -0.000 0.000 0.291 265 I C 0.080 176.307 176.117 0.182 0.000 1.180 265 I CA -0.120 61.226 61.300 0.075 0.000 1.040 265 I CB 1.952 39.953 38.000 0.001 0.000 1.255 265 I HN 0.824 nan 8.210 nan 0.000 0.422 266 G N 6.864 115.794 108.800 0.217 0.000 2.325 266 G HA2 0.439 4.399 3.960 -0.000 0.000 0.298 266 G HA3 0.439 4.399 3.960 -0.000 0.000 0.298 266 G C 0.608 175.605 174.900 0.161 0.000 1.134 266 G CA -0.513 44.725 45.100 0.230 0.000 0.876 266 G HN 0.763 nan 8.290 nan 0.000 0.452 267 L N 2.440 123.741 121.223 0.130 0.000 2.353 267 L HA -0.010 4.330 4.340 -0.000 0.000 0.220 267 L C 1.894 178.790 176.870 0.044 0.000 1.133 267 L CA 0.975 55.856 54.840 0.068 0.000 0.798 267 L CB -0.199 41.861 42.059 0.002 0.000 0.922 267 L HN 0.753 nan 8.230 nan 0.000 0.445 268 I N -4.102 116.502 120.570 0.056 0.000 3.856 268 I HA 0.240 4.410 4.170 -0.000 0.000 0.333 268 I C 0.093 176.241 176.117 0.051 0.000 1.525 268 I CA -0.516 60.808 61.300 0.040 0.000 1.173 268 I CB -0.116 37.903 38.000 0.032 0.000 1.175 268 I HN -0.100 nan 8.210 nan 0.000 0.424 269 D N 2.717 123.157 120.400 0.066 0.000 2.343 269 D HA 0.090 4.730 4.640 -0.000 0.000 0.255 269 D C 0.472 176.803 176.300 0.052 0.000 1.187 269 D CA 0.196 54.234 54.000 0.064 0.000 0.875 269 D CB 1.352 42.202 40.800 0.083 0.000 1.136 269 D HN 0.366 nan 8.370 nan 0.000 0.469 270 K N 3.049 123.469 120.400 0.033 0.000 2.354 270 K HA 0.199 4.519 4.320 -0.000 0.000 0.194 270 K C 1.476 178.084 176.600 0.013 0.000 1.038 270 K CA 0.056 56.359 56.287 0.027 0.000 1.052 270 K CB 0.911 33.425 32.500 0.025 0.000 0.861 270 K HN 0.448 nan 8.250 nan 0.000 0.535 271 I N 0.520 121.045 120.570 -0.075 0.000 2.512 271 I HA -0.076 4.094 4.170 -0.000 0.000 0.247 271 I C 0.676 176.779 176.117 -0.023 0.000 1.094 271 I CA 0.768 61.946 61.300 -0.203 0.000 1.427 271 I CB 0.422 37.995 38.000 -0.711 0.000 1.149 271 I HN -0.002 nan 8.210 nan 0.000 0.438 272 T N 0.060 114.620 114.554 0.010 0.000 3.332 272 T HA 0.408 4.758 4.350 -0.000 0.000 0.385 272 T C -2.576 172.268 174.700 0.239 0.000 1.695 272 T CA -2.049 60.227 62.100 0.292 0.000 1.397 272 T CB 0.246 69.348 68.868 0.390 0.000 1.100 272 T HN -0.175 nan 8.240 nan 0.000 0.669 273 P HA 0.041 nan 4.420 nan 0.000 0.261 273 P C -1.720 175.669 177.300 0.148 0.000 1.165 273 P CA -0.834 62.337 63.100 0.119 0.000 0.759 273 P CB 0.182 31.916 31.700 0.057 0.000 0.772 274 P HA -0.307 nan 4.420 nan 0.000 0.217 274 P C 1.621 179.095 177.300 0.291 0.000 1.158 274 P CA 2.257 65.496 63.100 0.231 0.000 0.887 274 P CB -0.312 31.472 31.700 0.140 0.000 0.792 275 S N -1.237 114.528 115.700 0.108 0.000 2.382 275 S HA -0.199 4.271 4.470 -0.000 0.000 0.228 275 S C 2.006 176.783 174.600 0.294 0.000 1.027 275 S CA 2.153 60.409 58.200 0.093 0.000 0.991 275 S CB -2.184 60.885 63.200 -0.219 0.000 0.823 275 S HN 0.337 nan 8.310 nan 0.000 0.469 276 T N 0.021 114.693 114.554 0.196 0.000 2.867 276 T HA 0.028 4.378 4.350 -0.000 0.000 0.268 276 T C 1.778 176.601 174.700 0.206 0.000 1.057 276 T CA 1.157 63.364 62.100 0.178 0.000 1.136 276 T CB -0.903 68.006 68.868 0.069 0.000 0.874 276 T HN 0.263 nan 8.240 nan 0.000 0.466 277 V N 0.167 120.224 119.914 0.239 0.000 2.379 277 V HA 0.056 4.176 4.120 -0.000 0.000 0.245 277 V C 2.338 178.543 176.094 0.184 0.000 1.044 277 V CA 1.236 63.647 62.300 0.186 0.000 1.036 277 V CB -0.908 31.011 31.823 0.159 0.000 0.664 277 V HN 0.351 nan 8.190 nan 0.000 0.453 278 F N 0.950 120.983 119.950 0.139 0.000 2.216 278 F HA -0.113 4.414 4.527 -0.000 0.000 0.300 278 F C 2.413 178.316 175.800 0.172 0.000 1.085 278 F CA 1.314 59.413 58.000 0.165 0.000 1.326 278 F CB -0.703 38.393 39.000 0.160 0.000 1.027 278 F HN 0.087 nan 8.300 nan 0.000 0.497 279 A N -0.135 122.894 122.820 0.349 0.000 1.902 279 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 279 A C 2.410 180.082 177.584 0.146 0.000 1.181 279 A CA 1.823 53.932 52.037 0.119 0.000 0.623 279 A CB -1.260 17.796 19.000 0.093 0.000 0.818 279 A HN 0.313 nan 8.150 nan 0.000 0.443 280 A N -1.570 121.336 122.820 0.144 0.000 1.873 280 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 280 A C 2.154 179.795 177.584 0.095 0.000 1.186 280 A CA 1.589 53.687 52.037 0.102 0.000 0.616 280 A CB -0.886 18.151 19.000 0.062 0.000 0.823 280 A HN 0.698 nan 8.150 nan 0.000 0.442 281 Y N 1.652 121.932 120.300 -0.033 0.000 2.128 281 Y HA -0.226 4.323 4.550 -0.000 0.000 0.284 281 Y C 1.812 177.673 175.900 -0.065 0.000 1.154 281 Y CA 2.186 60.236 58.100 -0.083 0.000 1.149 281 Y CB -0.255 38.090 38.460 -0.191 0.000 0.976 281 Y HN 0.325 nan 8.280 nan 0.000 0.505 282 N N -0.764 117.907 118.700 -0.049 0.000 2.609 282 N HA -0.136 4.603 4.740 -0.000 0.000 0.190 282 N C 0.917 176.226 175.510 -0.334 0.000 1.157 282 N CA 0.933 53.864 53.050 -0.198 0.000 0.918 282 N CB -0.361 38.061 38.487 -0.109 0.000 0.978 282 N HN 0.546 nan 8.380 nan 0.000 0.448 283 H N -0.404 118.563 119.070 -0.171 0.000 2.586 283 H HA 0.257 4.813 4.556 -0.000 0.000 0.273 283 H C 0.210 175.434 175.328 -0.173 0.000 0.997 283 H CA -0.157 55.791 56.048 -0.166 0.000 1.177 283 H CB 0.864 30.529 29.762 -0.162 0.000 1.471 283 H HN 0.083 nan 8.280 nan 0.000 0.538 284 L N 1.881 123.020 121.223 -0.139 0.000 2.331 284 L HA 0.132 4.472 4.340 -0.000 0.000 0.278 284 L C 0.229 177.007 176.870 -0.154 0.000 1.106 284 L CA 0.213 54.962 54.840 -0.151 0.000 0.824 284 L CB 0.892 42.813 42.059 -0.231 0.000 1.142 284 L HN 0.051 nan 8.230 nan 0.000 0.443 285 E N 2.621 122.772 120.200 -0.081 0.000 2.969 285 E HA 0.317 4.667 4.350 -0.000 0.000 0.213 285 E C -0.547 176.029 176.600 -0.041 0.000 1.107 285 E CA -0.180 56.183 56.400 -0.062 0.000 1.007 285 E CB 1.345 31.030 29.700 -0.025 0.000 1.326 285 E HN 0.535 nan 8.360 nan 0.000 0.432 286 T N -0.101 114.419 114.554 -0.057 0.000 2.677 286 T HA 0.051 4.401 4.350 -0.000 0.000 0.305 286 T C -1.553 173.134 174.700 -0.021 0.000 1.569 286 T CA -0.847 61.238 62.100 -0.026 0.000 0.984 286 T CB 1.223 70.082 68.868 -0.015 0.000 1.629 286 T HN 0.091 nan 8.240 nan 0.000 0.494 287 D N 2.828 123.236 120.400 0.014 0.000 2.434 287 D HA 0.304 4.944 4.640 -0.000 0.000 0.252 287 D C 0.123 176.458 176.300 0.059 0.000 1.185 287 D CA 0.623 54.651 54.000 0.047 0.000 0.886 287 D CB 0.570 41.416 40.800 0.077 0.000 1.148 287 D HN 0.574 nan 8.370 nan 0.000 0.483 288 K N 0.664 121.104 120.400 0.066 0.000 2.533 288 K HA 0.666 4.986 4.320 -0.000 0.000 0.272 288 K C -1.591 175.128 176.600 0.198 0.000 0.985 288 K CA -0.993 55.357 56.287 0.105 0.000 0.876 288 K CB 2.530 35.025 32.500 -0.008 0.000 1.452 288 K HN 0.064 nan 8.250 nan 0.000 0.439 289 D N 0.848 121.391 120.400 0.238 0.000 2.937 289 D HA 0.312 4.952 4.640 -0.000 0.000 0.215 289 D C -2.138 174.124 176.300 -0.064 0.000 1.274 289 D CA -0.518 53.562 54.000 0.133 0.000 0.869 289 D CB 1.890 42.736 40.800 0.076 0.000 1.675 289 D HN 0.505 nan 8.370 nan 0.000 0.538 290 L N 3.289 124.283 121.223 -0.382 0.000 2.305 290 L HA 0.558 4.897 4.340 -0.000 0.000 0.284 290 L C -0.953 175.655 176.870 -0.435 0.000 1.013 290 L CA -0.474 53.961 54.840 -0.675 0.000 0.819 290 L CB 1.094 42.258 42.059 -1.492 0.000 1.227 290 L HN 0.171 nan 8.230 nan 0.000 0.417 291 K N 4.876 125.073 120.400 -0.339 0.000 2.248 291 K HA 0.446 4.765 4.320 -0.000 0.000 0.281 291 K C -1.019 175.253 176.600 -0.547 0.000 1.054 291 K CA -0.410 55.660 56.287 -0.362 0.000 0.903 291 K CB 1.659 34.116 32.500 -0.071 0.000 1.077 291 K HN 0.416 nan 8.250 nan 0.000 0.474 292 V N 4.801 124.362 119.914 -0.588 0.000 2.370 292 V HA 0.283 4.403 4.120 -0.000 0.000 0.279 292 V C -0.889 174.859 176.094 -0.577 0.000 1.029 292 V CA -0.816 61.240 62.300 -0.407 0.000 0.870 292 V CB 0.434 32.169 31.823 -0.147 0.000 0.984 292 V HN 0.500 nan 8.190 nan 0.000 0.451 293 Y N 4.181 124.489 120.300 0.014 0.000 2.388 293 Y HA 0.454 5.003 4.550 -0.000 0.000 0.328 293 Y C 1.055 176.999 175.900 0.074 0.000 0.963 293 Y CA -0.892 57.257 58.100 0.081 0.000 1.240 293 Y CB 1.368 39.887 38.460 0.099 0.000 1.118 293 Y HN 0.599 nan 8.280 nan 0.000 0.484 294 R N 1.523 122.046 120.500 0.038 0.000 2.081 294 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 294 R C 0.110 176.216 176.300 -0.323 0.000 1.131 294 R CA 1.930 57.874 56.100 -0.259 0.000 0.960 294 R CB -0.395 29.542 30.300 -0.605 0.000 0.856 294 R HN 0.698 nan 8.270 nan 0.000 0.436 295 Y N -1.163 119.245 120.300 0.180 0.000 2.532 295 Y HA 0.348 4.897 4.550 -0.000 0.000 0.283 295 Y C -0.533 175.231 175.900 -0.226 0.000 1.181 295 Y CA -0.646 57.442 58.100 -0.020 0.000 1.256 295 Y CB 0.052 38.450 38.460 -0.104 0.000 1.112 295 Y HN -0.144 nan 8.280 nan 0.000 0.521 296 F N -1.014 119.025 119.950 0.148 0.000 2.579 296 F HA 0.736 5.263 4.527 -0.000 0.000 0.324 296 F C 0.865 176.696 175.800 0.051 0.000 1.058 296 F CA -1.140 56.913 58.000 0.088 0.000 0.944 296 F CB 1.568 40.593 39.000 0.041 0.000 1.245 296 F HN -0.085 nan 8.300 nan 0.000 0.477 297 G N -1.027 107.894 108.800 0.203 0.000 3.135 297 G HA2 0.175 4.135 3.960 -0.000 0.000 0.159 297 G HA3 0.175 4.135 3.960 -0.000 0.000 0.159 297 G C -1.310 173.578 174.900 -0.019 0.000 1.244 297 G CA -0.500 44.657 45.100 0.093 0.000 0.965 297 G HN 0.609 nan 8.290 nan 0.000 0.599 298 H N 1.368 120.326 119.070 -0.186 0.000 3.392 298 H HA 0.349 4.905 4.556 -0.000 0.000 0.253 298 H C 0.321 175.508 175.328 -0.236 0.000 1.682 298 H CA 0.495 56.282 56.048 -0.435 0.000 1.535 298 H CB -0.668 28.931 29.762 -0.270 0.000 1.823 298 H HN 0.535 nan 8.280 nan 0.000 0.576 299 E N 2.022 122.067 120.200 -0.258 0.000 2.449 299 E HA 0.086 4.436 4.350 -0.000 0.000 0.278 299 E C -1.210 175.495 176.600 0.175 0.000 1.059 299 E CA -1.176 55.248 56.400 0.041 0.000 0.854 299 E CB 0.513 30.309 29.700 0.160 0.000 1.465 299 E HN 0.186 nan 8.360 nan 0.000 0.462 300 F N 1.958 121.969 119.950 0.101 0.000 2.541 300 F HA 0.341 4.868 4.527 -0.000 0.000 0.378 300 F C -0.458 175.334 175.800 -0.014 0.000 1.068 300 F CA -0.102 57.944 58.000 0.077 0.000 1.199 300 F CB 0.271 39.305 39.000 0.058 0.000 1.091 300 F HN 0.295 nan 8.300 nan 0.000 0.555 301 I N 9.906 129.940 120.570 -0.893 0.000 2.371 301 I HA 0.196 4.366 4.170 -0.000 0.000 0.282 301 I C -1.746 173.603 176.117 -1.279 0.000 1.031 301 I CA -1.852 58.759 61.300 -1.148 0.000 1.180 301 I CB 1.212 38.556 38.000 -1.094 0.000 1.336 301 I HN 0.491 nan 8.210 nan 0.000 0.467 302 P HA -0.309 nan 4.420 nan 0.000 0.216 302 P C 1.645 178.700 177.300 -0.409 0.000 1.167 302 P CA 1.855 64.589 63.100 -0.610 0.000 0.914 302 P CB 0.308 31.898 31.700 -0.183 0.000 0.793 303 A N -1.520 121.055 122.820 -0.408 0.000 1.917 303 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 303 A C 2.128 179.624 177.584 -0.146 0.000 1.182 303 A CA 1.722 53.635 52.037 -0.206 0.000 0.633 303 A CB -1.872 17.069 19.000 -0.099 0.000 0.819 303 A HN 0.190 nan 8.150 nan 0.000 0.448 304 F N 0.373 120.032 119.950 -0.484 0.000 2.407 304 F HA -0.074 4.453 4.527 -0.000 0.000 0.299 304 F C 2.240 177.940 175.800 -0.167 0.000 1.097 304 F CA 1.726 59.572 58.000 -0.256 0.000 1.422 304 F CB -0.276 38.509 39.000 -0.358 0.000 1.067 304 F HN 0.338 nan 8.300 nan 0.000 0.539 305 Q N 0.103 119.725 119.800 -0.296 0.000 2.124 305 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 305 Q C 1.981 177.873 176.000 -0.181 0.000 0.977 305 Q CA 2.545 58.225 55.803 -0.206 0.000 0.850 305 Q CB -0.708 28.007 28.738 -0.038 0.000 0.901 305 Q HN 0.353 nan 8.270 nan 0.000 0.429 306 T N 0.997 115.469 114.554 -0.137 0.000 2.777 306 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 306 T C 1.365 176.011 174.700 -0.090 0.000 1.040 306 T CA 1.300 63.359 62.100 -0.069 0.000 1.141 306 T CB -0.181 68.673 68.868 -0.025 0.000 0.868 306 T HN 0.329 nan 8.240 nan 0.000 0.444 307 E N 1.421 121.520 120.200 -0.168 0.000 2.031 307 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 307 E C 2.188 178.653 176.600 -0.224 0.000 0.994 307 E CA 1.056 57.355 56.400 -0.169 0.000 0.800 307 E CB -0.328 29.254 29.700 -0.198 0.000 0.752 307 E HN 0.470 nan 8.360 nan 0.000 0.447 308 K N 0.860 120.949 120.400 -0.518 0.000 2.001 308 K HA -0.161 4.159 4.320 -0.000 0.000 0.214 308 K C 2.432 179.041 176.600 0.014 0.000 1.050 308 K CA 1.271 57.358 56.287 -0.333 0.000 0.934 308 K CB -0.257 32.012 32.500 -0.386 0.000 0.718 308 K HN 0.030 nan 8.250 nan 0.000 0.443 309 L N 0.345 121.582 121.223 0.024 0.000 2.012 309 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 309 L C 2.756 179.711 176.870 0.142 0.000 1.073 309 L CA 1.542 56.451 54.840 0.117 0.000 0.748 309 L CB -0.571 41.515 42.059 0.046 0.000 0.891 309 L HN 0.329 nan 8.230 nan 0.000 0.431 310 S N -0.479 115.280 115.700 0.097 0.000 2.368 310 S HA -0.229 4.241 4.470 -0.000 0.000 0.225 310 S C 1.953 176.635 174.600 0.138 0.000 1.030 310 S CA 1.332 59.593 58.200 0.101 0.000 0.999 310 S CB -0.342 62.903 63.200 0.075 0.000 0.844 310 S HN 0.403 nan 8.310 nan 0.000 0.459 311 F N 1.907 121.872 119.950 0.025 0.000 2.102 311 F HA 0.013 4.540 4.527 -0.000 0.000 0.298 311 F C 1.838 177.729 175.800 0.153 0.000 1.105 311 F CA 1.544 59.597 58.000 0.089 0.000 1.239 311 F CB -0.332 38.710 39.000 0.069 0.000 0.991 311 F HN 0.177 nan 8.300 nan 0.000 0.474 312 L N 0.048 121.403 121.223 0.219 0.000 2.046 312 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 312 L C 2.623 179.586 176.870 0.156 0.000 1.077 312 L CA 1.696 56.601 54.840 0.108 0.000 0.747 312 L CB -0.958 41.127 42.059 0.044 0.000 0.896 312 L HN 0.310 nan 8.230 nan 0.000 0.432 313 Q N 0.769 120.684 119.800 0.191 0.000 2.061 313 Q HA -0.284 4.056 4.340 -0.000 0.000 0.204 313 Q C 2.304 178.320 176.000 0.027 0.000 0.984 313 Q CA 1.950 57.852 55.803 0.165 0.000 0.846 313 Q CB -0.000 28.820 28.738 0.138 0.000 0.902 313 Q HN 0.339 nan 8.270 nan 0.000 0.421 314 K N -0.850 119.502 120.400 -0.080 0.000 2.057 314 K HA -0.200 4.119 4.320 -0.000 0.000 0.207 314 K C 1.660 178.060 176.600 -0.334 0.000 1.049 314 K CA 1.593 57.738 56.287 -0.236 0.000 0.931 314 K CB -0.080 32.201 32.500 -0.365 0.000 0.714 314 K HN 0.427 nan 8.250 nan 0.000 0.440 315 H N -0.670 118.279 119.070 -0.201 0.000 2.562 315 H HA 0.109 4.665 4.556 -0.000 0.000 0.267 315 H C 1.680 176.966 175.328 -0.070 0.000 0.959 315 H CA 0.838 56.771 56.048 -0.193 0.000 1.204 315 H CB 0.582 30.114 29.762 -0.383 0.000 1.430 315 H HN 0.221 nan 8.280 nan 0.000 0.545 316 L N -0.826 120.461 121.223 0.106 0.000 2.663 316 L HA 0.123 4.463 4.340 -0.000 0.000 0.218 316 L C 0.466 177.412 176.870 0.128 0.000 1.043 316 L CA -0.081 54.854 54.840 0.158 0.000 0.876 316 L CB 0.228 42.457 42.059 0.284 0.000 1.263 316 L HN -0.044 nan 8.230 nan 0.000 0.486 317 L N 0.000 121.295 121.223 0.120 0.000 2.949 317 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 317 L CA 0.000 54.852 54.840 0.019 0.000 0.813 317 L CB 0.000 42.065 42.059 0.009 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502