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 3h2c_1_B DATA FIRST_RESID -7 DATA SEQUENCE GLVPXXXXMK WDYDLRCGEY TLNLNEKTLI MGILNVTPXX XXXXXSYNEV DATA SEQUENCE DAAVRHAKEM RDEGAHIIDI GGESXXXXXX XXSVEEEIKR VVPMIQAVSK DATA SEQUENCE EVKLPISIDT YKAEVAKQAI EAGAHIINDI WGAKAEPKIA EVAAHYDVPI DATA SEQUENCE ILMHNRDNMN YRNLMADMIA DLYDSIKIAK DAGVRDENII LDPGIGFAKT DATA SEQUENCE PEQNLEAMRN LEQLNVLGYP VLLGTSRKSF IGHVLDLPVE ERLEGTGATV DATA SEQUENCE CLGIEKGCEF VRVHDVKEMS RMAKMMDAMI GK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -7 G C 0.000 175.045 174.900 0.241 0.000 0.946 -7 G CA 0.000 45.353 45.100 0.422 0.000 0.502 -6 L N 1.061 122.161 121.223 -0.205 0.000 2.462 -6 L HA 0.822 5.162 4.340 -0.000 0.000 0.283 -6 L C 0.475 177.145 176.870 -0.333 0.000 1.166 -6 L CA 0.112 54.537 54.840 -0.692 0.000 0.964 -6 L CB -0.695 40.696 42.059 -1.115 0.000 1.294 -6 L HN 1.696 nan 8.230 nan 0.000 0.449 -5 V N 3.363 123.146 119.914 -0.219 0.000 2.588 -5 V HA 0.875 4.995 4.120 -0.000 0.000 0.304 -5 V C -1.934 174.100 176.094 -0.100 0.000 1.042 -5 V CA -2.058 60.174 62.300 -0.113 0.000 0.877 -5 V CB 1.812 33.612 31.823 -0.037 0.000 0.996 -5 V HN 0.676 nan 8.190 nan 0.000 0.425 2 K N -0.347 119.978 120.400 -0.124 0.000 2.090 2 K HA 0.778 5.098 4.320 -0.000 0.000 0.249 2 K C -1.197 175.292 176.600 -0.184 0.000 0.995 2 K CA -0.431 55.798 56.287 -0.096 0.000 0.914 2 K CB 0.405 32.893 32.500 -0.020 0.000 1.057 2 K HN 0.603 nan 8.250 nan 0.000 0.462 3 W N 0.818 122.063 121.300 -0.092 0.000 2.129 3 W HA 0.243 4.903 4.660 -0.000 0.000 0.349 3 W C 1.019 177.497 176.519 -0.069 0.000 1.279 3 W CA 0.511 57.790 57.345 -0.110 0.000 1.306 3 W CB 0.976 30.272 29.460 -0.274 0.000 1.140 3 W HN 0.931 nan 8.180 nan 0.000 0.613 4 D N -0.677 119.889 120.400 0.277 0.000 2.433 4 D HA 0.020 4.660 4.640 -0.000 0.000 0.211 4 D C -0.315 176.135 176.300 0.250 0.000 1.114 4 D CA -0.063 54.059 54.000 0.202 0.000 0.837 4 D CB -0.659 40.232 40.800 0.153 0.000 0.984 4 D HN 0.357 nan 8.370 nan 0.000 0.505 5 Y N -0.858 119.536 120.300 0.157 0.000 2.549 5 Y HA 0.707 5.257 4.550 -0.000 0.000 0.339 5 Y C -0.693 175.238 175.900 0.052 0.000 1.053 5 Y CA -1.489 56.667 58.100 0.093 0.000 1.105 5 Y CB 1.196 39.708 38.460 0.087 0.000 1.258 5 Y HN -0.387 nan 8.280 nan 0.000 0.478 6 D N 1.794 122.288 120.400 0.158 0.000 2.193 6 D HA 0.243 4.883 4.640 -0.000 0.000 0.249 6 D C -1.062 175.316 176.300 0.130 0.000 1.034 6 D CA -0.373 53.654 54.000 0.046 0.000 0.902 6 D CB 1.983 42.818 40.800 0.058 0.000 1.182 6 D HN 0.607 nan 8.370 nan 0.000 0.436 7 L N 2.851 124.098 121.223 0.039 0.000 2.261 7 L HA 0.362 4.702 4.340 -0.000 0.000 0.289 7 L C -0.354 176.571 176.870 0.092 0.000 1.059 7 L CA -0.242 54.664 54.840 0.109 0.000 0.816 7 L CB 0.356 42.472 42.059 0.094 0.000 1.191 7 L HN 0.267 nan 8.230 nan 0.000 0.431 8 R N 3.969 124.532 120.500 0.105 0.000 2.393 8 R HA 0.530 4.870 4.340 -0.000 0.000 0.315 8 R C -1.262 175.087 176.300 0.081 0.000 0.952 8 R CA -0.331 55.818 56.100 0.081 0.000 0.842 8 R CB 0.959 31.303 30.300 0.074 0.000 1.163 8 R HN 0.715 nan 8.270 nan 0.000 0.450 9 C N 3.835 123.183 119.300 0.079 0.000 2.919 9 C HA 0.728 5.188 4.460 -0.000 0.000 0.337 9 C C 0.861 175.914 174.990 0.105 0.000 1.039 9 C CA -0.570 58.511 59.018 0.106 0.000 1.373 9 C CB 0.028 27.833 27.740 0.108 0.000 1.843 9 C HN 1.150 nan 8.230 nan 0.000 0.493 10 G N 3.518 112.390 108.800 0.120 0.000 2.582 10 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.288 10 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.288 10 G C 0.951 175.825 174.900 -0.043 0.000 1.247 10 G CA 0.744 45.902 45.100 0.096 0.000 0.972 10 G HN 1.070 nan 8.290 nan 0.000 0.557 11 E N -0.095 119.997 120.200 -0.180 0.000 2.510 11 E HA -0.058 4.292 4.350 -0.000 0.000 0.202 11 E C 0.123 176.408 176.600 -0.525 0.000 1.072 11 E CA 1.002 57.176 56.400 -0.378 0.000 0.883 11 E CB -0.140 29.267 29.700 -0.488 0.000 0.818 11 E HN 0.575 nan 8.360 nan 0.000 0.548 12 Y N 0.567 120.801 120.300 -0.110 0.000 2.377 12 Y HA 0.364 4.914 4.550 -0.000 0.000 0.339 12 Y C 0.092 175.950 175.900 -0.071 0.000 1.011 12 Y CA -0.946 57.088 58.100 -0.110 0.000 1.093 12 Y CB 2.228 40.575 38.460 -0.188 0.000 1.201 12 Y HN -0.259 nan 8.280 nan 0.000 0.455 13 T N 4.765 119.390 114.554 0.118 0.000 2.812 13 T HA 0.534 4.884 4.350 -0.000 0.000 0.282 13 T C -0.669 174.057 174.700 0.043 0.000 0.990 13 T CA -0.747 61.392 62.100 0.065 0.000 0.960 13 T CB 0.567 69.457 68.868 0.037 0.000 0.948 13 T HN 0.371 nan 8.240 nan 0.000 0.438 14 L N 3.689 124.927 121.223 0.025 0.000 2.287 14 L HA 0.478 4.818 4.340 -0.000 0.000 0.287 14 L C 0.651 177.480 176.870 -0.068 0.000 1.022 14 L CA -0.885 53.944 54.840 -0.019 0.000 0.814 14 L CB 0.944 43.020 42.059 0.029 0.000 1.217 14 L HN 0.599 nan 8.230 nan 0.000 0.420 15 N N 3.605 122.243 118.700 -0.104 0.000 2.488 15 N HA 0.183 4.923 4.740 -0.000 0.000 0.274 15 N C 0.481 175.871 175.510 -0.200 0.000 1.111 15 N CA -0.394 52.580 53.050 -0.126 0.000 0.974 15 N CB 1.421 39.854 38.487 -0.090 0.000 1.089 15 N HN 0.630 nan 8.380 nan 0.000 0.465 16 L N 2.808 123.888 121.223 -0.239 0.000 2.591 16 L HA 0.118 4.458 4.340 -0.000 0.000 0.228 16 L C 1.401 178.203 176.870 -0.113 0.000 1.133 16 L CA 0.160 54.813 54.840 -0.311 0.000 0.880 16 L CB -0.165 41.528 42.059 -0.610 0.000 1.033 16 L HN 0.554 nan 8.230 nan 0.000 0.450 17 N N 0.125 118.789 118.700 -0.060 0.000 2.254 17 N HA -0.039 4.701 4.740 -0.000 0.000 0.190 17 N C 1.391 176.879 175.510 -0.037 0.000 1.107 17 N CA 0.429 53.479 53.050 -0.000 0.000 0.869 17 N CB 0.645 39.149 38.487 0.027 0.000 0.983 17 N HN 0.580 nan 8.380 nan 0.000 0.487 18 E N 1.220 121.375 120.200 -0.074 0.000 2.290 18 E HA 0.016 4.366 4.350 -0.000 0.000 0.197 18 E C 0.120 176.675 176.600 -0.075 0.000 0.948 18 E CA 0.441 56.801 56.400 -0.067 0.000 0.895 18 E CB 0.277 29.932 29.700 -0.075 0.000 0.865 18 E HN 0.169 nan 8.360 nan 0.000 0.486 19 K N 0.292 120.624 120.400 -0.113 0.000 2.598 19 K HA 0.272 4.592 4.320 -0.000 0.000 0.271 19 K C -1.094 175.419 176.600 -0.146 0.000 0.947 19 K CA -0.746 55.478 56.287 -0.105 0.000 0.854 19 K CB 1.262 33.704 32.500 -0.097 0.000 1.401 19 K HN -0.211 nan 8.250 nan 0.000 0.415 20 T N 2.344 116.842 114.554 -0.093 0.000 2.946 20 T HA 0.087 4.437 4.350 -0.000 0.000 0.312 20 T C 0.106 174.757 174.700 -0.081 0.000 1.066 20 T CA 0.000 62.039 62.100 -0.103 0.000 1.138 20 T CB -0.017 68.835 68.868 -0.027 0.000 1.014 20 T HN 0.350 nan 8.240 nan 0.000 0.544 21 L N 3.700 124.852 121.223 -0.117 0.000 2.296 21 L HA 0.452 4.792 4.340 -0.000 0.000 0.286 21 L C 0.131 177.161 176.870 0.265 0.000 1.023 21 L CA -0.991 53.900 54.840 0.084 0.000 0.812 21 L CB 0.952 42.975 42.059 -0.059 0.000 1.223 21 L HN 0.450 nan 8.230 nan 0.000 0.421 22 I N 4.166 124.966 120.570 0.383 0.000 2.428 22 I HA 0.307 4.477 4.170 -0.000 0.000 0.289 22 I C 0.031 176.207 176.117 0.098 0.000 1.019 22 I CA -0.204 61.172 61.300 0.127 0.000 1.351 22 I CB 1.397 39.371 38.000 -0.043 0.000 1.412 22 I HN 0.747 nan 8.210 nan 0.000 0.513 23 M N 5.546 125.187 119.600 0.067 0.000 2.085 23 M HA 0.572 5.052 4.480 -0.000 0.000 0.309 23 M C -0.346 175.928 176.300 -0.043 0.000 0.947 23 M CA -0.397 54.910 55.300 0.012 0.000 0.918 23 M CB 1.458 34.070 32.600 0.021 0.000 1.504 23 M HN 0.654 nan 8.290 nan 0.000 0.420 24 G N 5.620 114.374 108.800 -0.076 0.000 2.355 24 G HA2 0.472 4.432 3.960 -0.000 0.000 0.276 24 G HA3 0.472 4.432 3.960 -0.000 0.000 0.276 24 G C -0.315 174.530 174.900 -0.093 0.000 1.198 24 G CA -0.706 44.335 45.100 -0.098 0.000 0.876 24 G HN 0.857 nan 8.290 nan 0.000 0.478 25 I N 2.232 122.744 120.570 -0.097 0.000 2.505 25 I HA 0.064 4.234 4.170 -0.000 0.000 0.287 25 I C 0.352 176.510 176.117 0.068 0.000 1.104 25 I CA -0.295 60.965 61.300 -0.067 0.000 1.387 25 I CB 0.821 38.677 38.000 -0.241 0.000 1.404 25 I HN 0.235 nan 8.210 nan 0.000 0.528 26 L N 7.410 128.673 121.223 0.066 0.000 2.375 26 L HA 0.324 4.664 4.340 -0.000 0.000 0.271 26 L C -0.060 176.911 176.870 0.168 0.000 1.107 26 L CA -0.109 54.821 54.840 0.149 0.000 0.806 26 L CB 0.641 42.742 42.059 0.070 0.000 1.146 26 L HN 0.481 nan 8.230 nan 0.000 0.447 27 N N 2.872 121.694 118.700 0.204 0.000 2.420 27 N HA 0.269 5.009 4.740 -0.000 0.000 0.262 27 N C -1.184 174.356 175.510 0.051 0.000 1.144 27 N CA -0.093 53.008 53.050 0.086 0.000 0.952 27 N CB 0.892 39.367 38.487 -0.020 0.000 1.081 27 N HN 0.301 nan 8.380 nan 0.000 0.480 28 V N 1.560 121.500 119.914 0.043 0.000 2.320 28 V HA 0.202 4.322 4.120 -0.000 0.000 0.268 28 V C 0.222 176.328 176.094 0.019 0.000 1.021 28 V CA -0.872 61.443 62.300 0.026 0.000 0.813 28 V CB 0.665 32.505 31.823 0.028 0.000 1.054 28 V HN 0.527 nan 8.190 nan 0.000 0.444 29 T N 6.344 120.902 114.554 0.007 0.000 2.891 29 T HA 0.208 4.558 4.350 -0.000 0.000 0.258 29 T C -1.226 173.478 174.700 0.007 0.000 0.942 29 T CA -0.176 61.926 62.100 0.003 0.000 1.200 29 T CB -0.062 68.802 68.868 -0.006 0.000 0.922 29 T HN 0.566 nan 8.240 nan 0.000 0.585 39 Y N 3.612 123.914 120.300 0.003 0.000 2.070 39 Y HA -0.192 4.358 4.550 -0.000 0.000 0.280 39 Y C 2.002 177.905 175.900 0.005 0.000 1.148 39 Y CA 2.499 60.602 58.100 0.004 0.000 1.125 39 Y CB -0.280 38.182 38.460 0.004 0.000 0.975 39 Y HN 0.756 nan 8.280 nan 0.000 0.492 40 N N 0.433 119.194 118.700 0.101 0.000 2.094 40 N HA -0.226 4.514 4.740 -0.000 0.000 0.191 40 N C 1.812 177.271 175.510 -0.085 0.000 1.023 40 N CA 1.742 54.806 53.050 0.023 0.000 0.857 40 N CB -0.458 38.078 38.487 0.082 0.000 1.013 40 N HN 0.599 nan 8.380 nan 0.000 0.426 41 E N 0.851 121.014 120.200 -0.061 0.000 2.001 41 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 41 E C 1.925 178.462 176.600 -0.107 0.000 0.994 41 E CA 1.012 57.377 56.400 -0.060 0.000 0.815 41 E CB 0.156 29.839 29.700 -0.029 0.000 0.770 41 E HN 0.007 nan 8.360 nan 0.000 0.453 42 V N 1.568 121.403 119.914 -0.132 0.000 2.867 42 V HA -0.212 3.908 4.120 -0.000 0.000 0.260 42 V C 1.864 177.833 176.094 -0.209 0.000 1.099 42 V CA 1.869 64.087 62.300 -0.137 0.000 1.122 42 V CB -0.606 31.153 31.823 -0.107 0.000 0.708 42 V HN 0.326 nan 8.190 nan 0.000 0.490 43 D N 0.960 121.137 120.400 -0.371 0.000 2.110 43 D HA -0.068 4.572 4.640 -0.000 0.000 0.202 43 D C 2.172 178.364 176.300 -0.180 0.000 0.975 43 D CA 1.391 55.145 54.000 -0.411 0.000 0.839 43 D CB -0.166 40.141 40.800 -0.821 0.000 0.996 43 D HN 0.307 nan 8.370 nan 0.000 0.464 44 A N 0.264 123.005 122.820 -0.133 0.000 2.076 44 A HA 0.050 4.370 4.320 -0.000 0.000 0.220 44 A C 2.239 179.816 177.584 -0.012 0.000 1.160 44 A CA 2.041 54.044 52.037 -0.057 0.000 0.653 44 A CB -0.783 18.185 19.000 -0.053 0.000 0.801 44 A HN 0.338 nan 8.150 nan 0.000 0.455 45 A N -0.669 122.136 122.820 -0.025 0.000 1.874 45 A HA 0.113 4.433 4.320 -0.000 0.000 0.214 45 A C 2.188 179.786 177.584 0.024 0.000 1.189 45 A CA 1.435 53.484 52.037 0.021 0.000 0.615 45 A CB -0.831 18.164 19.000 -0.007 0.000 0.830 45 A HN 0.332 nan 8.150 nan 0.000 0.443 46 V N 0.517 120.418 119.914 -0.021 0.000 2.261 46 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 46 V C 2.621 178.720 176.094 0.008 0.000 1.047 46 V CA 2.167 64.458 62.300 -0.016 0.000 1.015 46 V CB -0.916 30.887 31.823 -0.033 0.000 0.642 46 V HN 0.489 nan 8.190 nan 0.000 0.446 47 R N -0.787 119.720 120.500 0.012 0.000 2.134 47 R HA -0.271 4.069 4.340 -0.000 0.000 0.248 47 R C 2.321 178.673 176.300 0.087 0.000 1.143 47 R CA 2.405 58.528 56.100 0.038 0.000 0.957 47 R CB -0.861 29.458 30.300 0.032 0.000 0.867 47 R HN 0.705 nan 8.270 nan 0.000 0.441 48 H N -0.244 118.813 119.070 -0.023 0.000 2.299 48 H HA -0.060 4.496 4.556 -0.000 0.000 0.302 48 H C 2.040 177.358 175.328 -0.018 0.000 1.078 48 H CA 1.176 57.215 56.048 -0.016 0.000 1.323 48 H CB 0.113 29.869 29.762 -0.011 0.000 1.381 48 H HN 0.280 nan 8.280 nan 0.000 0.498 49 A N 1.142 123.918 122.820 -0.074 0.000 1.896 49 A HA -0.336 3.984 4.320 -0.000 0.000 0.220 49 A C 2.532 180.057 177.584 -0.098 0.000 1.206 49 A CA 3.359 55.323 52.037 -0.122 0.000 0.647 49 A CB -1.302 17.661 19.000 -0.062 0.000 0.828 49 A HN 0.616 nan 8.150 nan 0.000 0.455 50 K N -0.333 120.041 120.400 -0.044 0.000 2.148 50 K HA -0.092 4.227 4.320 -0.000 0.000 0.204 50 K C 1.906 178.484 176.600 -0.037 0.000 1.050 50 K CA 1.832 58.100 56.287 -0.033 0.000 0.942 50 K CB -0.684 31.812 32.500 -0.007 0.000 0.724 50 K HN 0.787 nan 8.250 nan 0.000 0.446 51 E N -0.476 119.707 120.200 -0.028 0.000 2.107 51 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 51 E C 2.198 178.759 176.600 -0.065 0.000 0.982 51 E CA 0.934 57.324 56.400 -0.016 0.000 0.809 51 E CB -0.123 29.608 29.700 0.052 0.000 0.756 51 E HN 0.623 nan 8.360 nan 0.000 0.459 52 M N 0.252 119.761 119.600 -0.152 0.000 2.159 52 M HA -0.140 4.340 4.480 -0.000 0.000 0.263 52 M C 2.514 178.731 176.300 -0.138 0.000 1.063 52 M CA 1.045 56.243 55.300 -0.170 0.000 1.110 52 M CB -0.247 32.193 32.600 -0.267 0.000 1.374 52 M HN 0.001 nan 8.290 nan 0.000 0.411 53 R N 1.180 121.608 120.500 -0.121 0.000 2.094 53 R HA -0.196 4.144 4.340 -0.000 0.000 0.239 53 R C 1.293 177.545 176.300 -0.080 0.000 1.137 53 R CA 2.190 58.230 56.100 -0.100 0.000 0.943 53 R CB -0.795 29.461 30.300 -0.074 0.000 0.850 53 R HN 0.336 nan 8.270 nan 0.000 0.433 54 D N 0.562 120.928 120.400 -0.058 0.000 2.221 54 D HA -0.140 4.500 4.640 -0.000 0.000 0.204 54 D C 1.620 177.893 176.300 -0.046 0.000 0.982 54 D CA 1.087 55.063 54.000 -0.040 0.000 0.857 54 D CB -0.033 40.754 40.800 -0.022 0.000 0.934 54 D HN 0.486 nan 8.370 nan 0.000 0.475 55 E N -0.966 119.196 120.200 -0.062 0.000 2.400 55 E HA 0.196 4.545 4.350 -0.000 0.000 0.195 55 E C 1.257 177.808 176.600 -0.082 0.000 1.012 55 E CA 0.659 57.025 56.400 -0.057 0.000 0.875 55 E CB 0.985 30.657 29.700 -0.047 0.000 0.859 55 E HN 0.305 nan 8.360 nan 0.000 0.498 56 G N 1.115 109.833 108.800 -0.135 0.000 2.456 56 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.208 56 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.208 56 G C 0.280 174.918 174.900 -0.437 0.000 1.004 56 G CA -0.186 44.790 45.100 -0.206 0.000 0.791 56 G HN 0.371 nan 8.290 nan 0.000 0.537 57 A N -0.211 122.406 122.820 -0.339 0.000 2.466 57 A HA 0.635 4.955 4.320 -0.000 0.000 0.238 57 A C 0.714 178.001 177.584 -0.495 0.000 1.074 57 A CA 1.147 52.958 52.037 -0.377 0.000 0.774 57 A CB 0.208 19.081 19.000 -0.212 0.000 1.015 57 A HN 0.615 nan 8.150 nan 0.000 0.498 58 H N 0.254 119.293 119.070 -0.052 0.000 3.205 58 H HA 0.401 4.957 4.556 -0.000 0.000 0.252 58 H C -0.468 174.809 175.328 -0.085 0.000 1.015 58 H CA -0.005 56.004 56.048 -0.065 0.000 1.192 58 H CB 0.525 30.269 29.762 -0.031 0.000 1.474 58 H HN 0.503 nan 8.280 nan 0.000 0.484 59 I N 1.813 122.398 120.570 0.024 0.000 2.647 59 I HA 0.241 4.411 4.170 -0.000 0.000 0.295 59 I C -0.990 175.090 176.117 -0.061 0.000 1.078 59 I CA -1.098 60.185 61.300 -0.027 0.000 1.048 59 I CB 3.000 41.004 38.000 0.006 0.000 1.239 59 I HN -0.031 nan 8.210 nan 0.000 0.421 60 I N 2.980 123.508 120.570 -0.069 0.000 2.336 60 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 60 I C -0.569 175.520 176.117 -0.046 0.000 0.991 60 I CA -0.231 61.028 61.300 -0.070 0.000 1.227 60 I CB 1.160 39.115 38.000 -0.074 0.000 1.366 60 I HN 0.546 nan 8.210 nan 0.000 0.466 61 D N 6.711 127.082 120.400 -0.048 0.000 2.256 61 D HA 0.524 5.164 4.640 -0.000 0.000 0.240 61 D C -0.689 175.598 176.300 -0.022 0.000 1.062 61 D CA -0.254 53.724 54.000 -0.038 0.000 0.832 61 D CB 1.076 41.847 40.800 -0.048 0.000 1.135 61 D HN 0.352 nan 8.370 nan 0.000 0.484 62 I N 3.443 124.003 120.570 -0.017 0.000 2.405 62 I HA 0.383 4.553 4.170 -0.000 0.000 0.280 62 I C 0.663 176.779 176.117 -0.002 0.000 1.027 62 I CA -0.869 60.427 61.300 -0.006 0.000 1.161 62 I CB 1.908 39.901 38.000 -0.013 0.000 1.300 62 I HN 0.420 nan 8.210 nan 0.000 0.463 63 G N 3.690 112.498 108.800 0.015 0.000 2.350 63 G HA2 0.378 4.338 3.960 -0.000 0.000 0.306 63 G HA3 0.378 4.338 3.960 -0.000 0.000 0.306 63 G C 0.957 175.870 174.900 0.023 0.000 1.094 63 G CA -0.238 44.876 45.100 0.024 0.000 0.953 63 G HN 0.795 nan 8.290 nan 0.000 0.420 64 G N 1.699 110.503 108.800 0.006 0.000 2.491 64 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.218 64 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.218 64 G C 0.762 175.669 174.900 0.013 0.000 1.180 64 G CA 1.107 46.203 45.100 -0.006 0.000 0.774 64 G HN 0.690 nan 8.290 nan 0.000 0.562 65 E N -0.169 120.051 120.200 0.033 0.000 2.320 65 E HA 0.628 4.978 4.350 -0.000 0.000 0.264 65 E C -0.144 176.509 176.600 0.088 0.000 0.923 65 E CA -0.151 56.284 56.400 0.059 0.000 0.796 65 E CB 1.423 31.166 29.700 0.072 0.000 1.262 65 E HN 0.176 nan 8.360 nan 0.000 0.428 76 V N 1.857 121.757 119.914 -0.022 0.000 2.255 76 V HA 0.050 4.170 4.120 -0.000 0.000 0.243 76 V C 2.475 178.551 176.094 -0.031 0.000 1.038 76 V CA 2.406 64.686 62.300 -0.033 0.000 1.008 76 V CB -1.338 30.469 31.823 -0.027 0.000 0.645 76 V HN 0.794 nan 8.190 nan 0.000 0.449 77 E N -0.409 119.778 120.200 -0.020 0.000 2.371 77 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 77 E C 1.945 178.535 176.600 -0.016 0.000 1.012 77 E CA 0.377 56.767 56.400 -0.018 0.000 0.860 77 E CB -0.048 29.645 29.700 -0.012 0.000 0.811 77 E HN 0.647 nan 8.360 nan 0.000 0.502 78 E N 1.158 121.349 120.200 -0.015 0.000 2.005 78 E HA -0.271 4.079 4.350 -0.000 0.000 0.198 78 E C 1.871 178.461 176.600 -0.017 0.000 1.010 78 E CA 1.739 58.132 56.400 -0.012 0.000 0.825 78 E CB -0.109 29.586 29.700 -0.008 0.000 0.769 78 E HN 0.280 nan 8.360 nan 0.000 0.456 79 E N -0.187 119.998 120.200 -0.026 0.000 2.187 79 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 79 E C 1.981 178.560 176.600 -0.034 0.000 1.004 79 E CA 1.707 58.087 56.400 -0.034 0.000 0.813 79 E CB -0.248 29.418 29.700 -0.058 0.000 0.736 79 E HN 0.382 nan 8.360 nan 0.000 0.468 80 I N 0.406 120.955 120.570 -0.034 0.000 2.110 80 I HA -0.258 3.912 4.170 -0.000 0.000 0.236 80 I C 2.521 178.623 176.117 -0.024 0.000 1.068 80 I CA 1.306 62.587 61.300 -0.031 0.000 1.333 80 I CB -0.349 37.634 38.000 -0.029 0.000 1.054 80 I HN 0.018 nan 8.210 nan 0.000 0.402 81 K N 0.550 120.939 120.400 -0.018 0.000 2.066 81 K HA -0.303 4.017 4.320 -0.000 0.000 0.221 81 K C 2.287 178.879 176.600 -0.013 0.000 1.056 81 K CA 2.073 58.353 56.287 -0.013 0.000 0.950 81 K CB -0.319 32.176 32.500 -0.008 0.000 0.726 81 K HN 0.220 nan 8.250 nan 0.000 0.456 82 R N -0.055 120.436 120.500 -0.014 0.000 2.096 82 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 82 R C 2.345 178.635 176.300 -0.016 0.000 1.127 82 R CA 1.265 57.358 56.100 -0.012 0.000 0.968 82 R CB -0.201 30.093 30.300 -0.009 0.000 0.861 82 R HN 0.099 nan 8.270 nan 0.000 0.440 83 V N -0.196 119.705 119.914 -0.022 0.000 2.685 83 V HA -0.090 4.030 4.120 -0.000 0.000 0.244 83 V C 2.051 178.126 176.094 -0.031 0.000 1.054 83 V CA 0.779 63.063 62.300 -0.026 0.000 1.076 83 V CB 0.471 32.275 31.823 -0.032 0.000 0.725 83 V HN 0.071 nan 8.190 nan 0.000 0.467 84 V N 1.112 121.006 119.914 -0.033 0.000 2.233 84 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 84 V C 0.102 176.177 176.094 -0.032 0.000 1.050 84 V CA 2.937 65.215 62.300 -0.037 0.000 1.010 84 V CB -1.676 30.126 31.823 -0.035 0.000 0.637 84 V HN 0.486 nan 8.190 nan 0.000 0.444 85 P HA -0.217 nan 4.420 nan 0.000 0.215 85 P C 2.023 179.308 177.300 -0.025 0.000 1.163 85 P CA 1.798 64.885 63.100 -0.021 0.000 0.894 85 P CB -0.213 31.477 31.700 -0.016 0.000 0.791 86 M N -1.349 118.235 119.600 -0.027 0.000 2.204 86 M HA -0.229 4.251 4.480 -0.000 0.000 0.255 86 M C 2.226 178.510 176.300 -0.028 0.000 1.073 86 M CA 2.156 57.439 55.300 -0.027 0.000 1.084 86 M CB -1.902 30.684 32.600 -0.023 0.000 1.289 86 M HN -0.021 nan 8.290 nan 0.000 0.419 87 I N -0.005 120.544 120.570 -0.035 0.000 2.127 87 I HA -0.347 3.823 4.170 -0.000 0.000 0.241 87 I C 2.712 178.806 176.117 -0.037 0.000 1.075 87 I CA 1.507 62.781 61.300 -0.044 0.000 1.334 87 I CB -0.924 37.036 38.000 -0.067 0.000 1.040 87 I HN 0.420 nan 8.210 nan 0.000 0.405 88 Q N 1.304 121.083 119.800 -0.035 0.000 2.077 88 Q HA -0.243 4.097 4.340 -0.000 0.000 0.206 88 Q C 2.510 178.504 176.000 -0.011 0.000 0.989 88 Q CA 2.035 57.823 55.803 -0.024 0.000 0.853 88 Q CB -0.517 28.208 28.738 -0.021 0.000 0.907 88 Q HN 0.646 nan 8.270 nan 0.000 0.418 89 A N 0.743 123.556 122.820 -0.013 0.000 1.898 89 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 89 A C 2.427 180.009 177.584 -0.004 0.000 1.181 89 A CA 1.261 53.293 52.037 -0.009 0.000 0.620 89 A CB -0.574 18.413 19.000 -0.022 0.000 0.819 89 A HN 0.197 nan 8.150 nan 0.000 0.442 90 V N 0.796 120.705 119.914 -0.007 0.000 2.307 90 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 90 V C 3.039 179.144 176.094 0.020 0.000 1.045 90 V CA 2.291 64.589 62.300 -0.002 0.000 1.024 90 V CB -0.919 30.898 31.823 -0.011 0.000 0.651 90 V HN 0.818 nan 8.190 nan 0.000 0.449 91 S N 0.901 116.621 115.700 0.033 0.000 2.353 91 S HA -0.345 4.125 4.470 -0.000 0.000 0.222 91 S C 2.043 176.694 174.600 0.085 0.000 1.035 91 S CA 2.082 60.332 58.200 0.084 0.000 1.025 91 S CB -0.548 62.690 63.200 0.064 0.000 0.902 91 S HN 0.491 nan 8.310 nan 0.000 0.440 92 K N 1.270 121.700 120.400 0.049 0.000 2.160 92 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 92 K C 1.662 178.289 176.600 0.044 0.000 1.047 92 K CA 1.985 58.297 56.287 0.043 0.000 0.930 92 K CB -0.193 32.322 32.500 0.025 0.000 0.720 92 K HN 0.681 nan 8.250 nan 0.000 0.450 93 E N -1.161 119.061 120.200 0.037 0.000 2.676 93 E HA 0.153 4.503 4.350 -0.000 0.000 0.222 93 E C -1.312 175.304 176.600 0.025 0.000 0.968 93 E CA -0.185 56.232 56.400 0.030 0.000 1.090 93 E CB 1.597 31.308 29.700 0.018 0.000 1.066 93 E HN -0.096 nan 8.360 nan 0.000 0.496 94 V N 2.592 122.524 119.914 0.029 0.000 2.488 94 V HA 0.184 4.304 4.120 -0.000 0.000 0.293 94 V C -0.512 175.601 176.094 0.031 0.000 1.027 94 V CA -1.072 61.235 62.300 0.013 0.000 0.862 94 V CB 1.637 33.449 31.823 -0.018 0.000 1.008 94 V HN 0.016 nan 8.190 nan 0.000 0.428 95 K N 6.226 126.658 120.400 0.054 0.000 2.110 95 K HA 0.534 4.854 4.320 -0.000 0.000 0.260 95 K C -0.785 175.755 176.600 -0.100 0.000 1.126 95 K CA 0.235 56.602 56.287 0.134 0.000 1.005 95 K CB 0.292 32.915 32.500 0.206 0.000 1.336 95 K HN 0.517 nan 8.250 nan 0.000 0.369 96 L N 2.586 123.578 121.223 -0.386 0.000 2.582 96 L HA 0.355 4.695 4.340 -0.000 0.000 0.257 96 L C -2.684 173.668 176.870 -0.864 0.000 0.974 96 L CA -2.216 52.209 54.840 -0.692 0.000 0.851 96 L CB 3.156 45.038 42.059 -0.294 0.000 1.424 96 L HN 0.158 nan 8.230 nan 0.000 0.412 97 P HA 0.321 nan 4.420 nan 0.000 0.276 97 P C -0.952 176.323 177.300 -0.042 0.000 1.230 97 P CA -0.095 62.695 63.100 -0.517 0.000 0.776 97 P CB 0.710 32.171 31.700 -0.399 0.000 0.888 98 I N 1.924 122.702 120.570 0.347 0.000 2.460 98 I HA 0.376 4.546 4.170 -0.000 0.000 0.298 98 I C 0.444 176.630 176.117 0.114 0.000 0.989 98 I CA 0.059 61.453 61.300 0.156 0.000 1.173 98 I CB 1.595 39.648 38.000 0.087 0.000 1.338 98 I HN 0.293 nan 8.210 nan 0.000 0.456 99 S N 6.332 122.044 115.700 0.020 0.000 2.500 99 S HA 0.662 5.132 4.470 -0.000 0.000 0.301 99 S C -0.789 173.794 174.600 -0.028 0.000 1.092 99 S CA -0.708 57.486 58.200 -0.010 0.000 1.030 99 S CB 1.366 64.542 63.200 -0.040 0.000 1.031 99 S HN 0.458 nan 8.310 nan 0.000 0.483 100 I N 3.008 123.557 120.570 -0.036 0.000 2.304 100 I HA 0.418 4.588 4.170 -0.000 0.000 0.291 100 I C -0.425 175.676 176.117 -0.028 0.000 1.018 100 I CA -0.403 60.875 61.300 -0.037 0.000 1.260 100 I CB 0.918 38.888 38.000 -0.049 0.000 1.390 100 I HN 0.806 nan 8.210 nan 0.000 0.475 101 D N 5.984 126.372 120.400 -0.019 0.000 2.522 101 D HA 0.196 4.836 4.640 -0.000 0.000 0.218 101 D C -0.315 175.990 176.300 0.009 0.000 1.149 101 D CA 0.154 54.153 54.000 -0.003 0.000 0.981 101 D CB 0.097 40.900 40.800 0.005 0.000 1.041 101 D HN 0.592 nan 8.370 nan 0.000 0.518 102 T N 1.473 116.028 114.554 0.003 0.000 2.773 102 T HA 0.447 4.797 4.350 -0.000 0.000 0.278 102 T C 0.011 174.759 174.700 0.081 0.000 1.011 102 T CA -0.565 61.514 62.100 -0.034 0.000 1.014 102 T CB 0.685 69.489 68.868 -0.107 0.000 1.293 102 T HN 0.295 nan 8.240 nan 0.000 0.554 103 Y N -1.084 119.258 120.300 0.069 0.000 2.476 103 Y HA 0.619 5.169 4.550 -0.000 0.000 0.261 103 Y C 0.229 176.166 175.900 0.061 0.000 1.077 103 Y CA -0.832 57.325 58.100 0.094 0.000 1.240 103 Y CB -0.232 38.355 38.460 0.211 0.000 1.317 103 Y HN 0.198 nan 8.280 nan 0.000 0.540 104 K N 1.473 121.768 120.400 -0.176 0.000 2.270 104 K HA 0.536 4.856 4.320 -0.000 0.000 0.276 104 K C 1.109 177.693 176.600 -0.026 0.000 1.023 104 K CA 0.531 56.762 56.287 -0.093 0.000 0.955 104 K CB 1.373 33.760 32.500 -0.190 0.000 0.975 104 K HN 0.296 nan 8.250 nan 0.000 0.471 105 A N 2.227 125.050 122.820 0.005 0.000 1.897 105 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 105 A C 2.064 179.654 177.584 0.011 0.000 1.181 105 A CA 1.679 53.727 52.037 0.018 0.000 0.620 105 A CB -0.448 18.563 19.000 0.019 0.000 0.821 105 A HN 0.872 nan 8.150 nan 0.000 0.443 106 E N 0.191 120.387 120.200 -0.006 0.000 2.038 106 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 106 E C 1.803 178.393 176.600 -0.016 0.000 1.000 106 E CA 1.897 58.293 56.400 -0.007 0.000 0.803 106 E CB -0.566 29.123 29.700 -0.018 0.000 0.750 106 E HN 0.204 nan 8.360 nan 0.000 0.448 107 V N 1.256 121.145 119.914 -0.042 0.000 2.250 107 V HA -0.369 3.751 4.120 -0.000 0.000 0.250 107 V C 2.464 178.533 176.094 -0.042 0.000 1.060 107 V CA 2.250 64.517 62.300 -0.055 0.000 1.030 107 V CB -1.277 30.491 31.823 -0.092 0.000 0.643 107 V HN 0.524 nan 8.190 nan 0.000 0.445 108 A N -0.352 122.452 122.820 -0.027 0.000 1.892 108 A HA -0.345 3.975 4.320 -0.000 0.000 0.218 108 A C 2.305 179.882 177.584 -0.012 0.000 1.188 108 A CA 2.614 54.644 52.037 -0.011 0.000 0.631 108 A CB -0.557 18.456 19.000 0.022 0.000 0.822 108 A HN 0.591 nan 8.150 nan 0.000 0.447 109 K N -0.822 119.596 120.400 0.030 0.000 1.973 109 K HA -0.209 4.111 4.320 -0.000 0.000 0.212 109 K C 2.346 178.915 176.600 -0.053 0.000 1.047 109 K CA 1.641 57.959 56.287 0.053 0.000 0.937 109 K CB -0.276 32.309 32.500 0.142 0.000 0.721 109 K HN 0.478 nan 8.250 nan 0.000 0.440 110 Q N 0.119 119.900 119.800 -0.031 0.000 2.103 110 Q HA -0.278 4.062 4.340 -0.000 0.000 0.213 110 Q C 2.199 178.145 176.000 -0.090 0.000 1.008 110 Q CA 2.147 57.920 55.803 -0.050 0.000 0.879 110 Q CB -0.791 27.925 28.738 -0.038 0.000 0.946 110 Q HN 0.510 nan 8.270 nan 0.000 0.413 111 A N 0.603 123.368 122.820 -0.092 0.000 1.940 111 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 111 A C 2.184 179.667 177.584 -0.169 0.000 1.176 111 A CA 1.479 53.450 52.037 -0.110 0.000 0.631 111 A CB -0.617 18.329 19.000 -0.089 0.000 0.814 111 A HN 0.354 nan 8.150 nan 0.000 0.446 112 I N -0.820 119.612 120.570 -0.230 0.000 2.480 112 I HA -0.127 4.043 4.170 -0.000 0.000 0.251 112 I C 2.304 178.192 176.117 -0.380 0.000 1.124 112 I CA 0.684 61.775 61.300 -0.349 0.000 1.444 112 I CB -0.375 37.323 38.000 -0.503 0.000 1.098 112 I HN 0.299 nan 8.210 nan 0.000 0.428 113 E N 1.426 121.421 120.200 -0.342 0.000 2.097 113 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 113 E C 2.353 178.866 176.600 -0.146 0.000 1.000 113 E CA 1.678 57.953 56.400 -0.209 0.000 0.804 113 E CB -0.265 29.367 29.700 -0.113 0.000 0.740 113 E HN 0.515 nan 8.360 nan 0.000 0.454 114 A N 0.042 122.781 122.820 -0.135 0.000 1.972 114 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 114 A C 1.919 179.429 177.584 -0.123 0.000 1.169 114 A CA 2.089 54.063 52.037 -0.105 0.000 0.635 114 A CB -0.177 18.769 19.000 -0.090 0.000 0.810 114 A HN 0.404 nan 8.150 nan 0.000 0.446 115 G N -3.401 105.288 108.800 -0.185 0.000 2.456 115 G HA2 0.360 4.320 3.960 -0.000 0.000 0.208 115 G HA3 0.360 4.320 3.960 -0.000 0.000 0.208 115 G C 0.179 174.818 174.900 -0.435 0.000 1.004 115 G CA 0.097 45.055 45.100 -0.236 0.000 0.791 115 G HN 1.245 nan 8.290 nan 0.000 0.537 116 A N -0.202 122.398 122.820 -0.367 0.000 2.322 116 A HA 0.721 5.041 4.320 -0.000 0.000 0.269 116 A C 0.667 177.997 177.584 -0.424 0.000 1.094 116 A CA 0.470 52.282 52.037 -0.374 0.000 0.807 116 A CB 0.366 19.257 19.000 -0.182 0.000 1.047 116 A HN 0.511 nan 8.150 nan 0.000 0.487 117 H N 0.161 119.220 119.070 -0.017 0.000 2.885 117 H HA 0.438 4.994 4.556 -0.000 0.000 0.260 117 H C -0.622 174.704 175.328 -0.005 0.000 0.985 117 H CA 0.224 56.275 56.048 0.005 0.000 1.210 117 H CB 0.465 30.262 29.762 0.058 0.000 1.466 117 H HN 0.425 nan 8.280 nan 0.000 0.493 118 I N 1.561 122.177 120.570 0.076 0.000 2.571 118 I HA 0.219 4.389 4.170 -0.000 0.000 0.286 118 I C -0.967 175.141 176.117 -0.014 0.000 1.134 118 I CA -0.593 60.721 61.300 0.023 0.000 1.052 118 I CB 2.473 40.469 38.000 -0.006 0.000 1.237 118 I HN -0.018 nan 8.210 nan 0.000 0.435 119 I N 5.211 125.773 120.570 -0.013 0.000 2.581 119 I HA 0.242 4.412 4.170 -0.000 0.000 0.288 119 I C 0.087 176.181 176.117 -0.039 0.000 1.047 119 I CA -0.063 61.226 61.300 -0.018 0.000 1.374 119 I CB 0.843 38.845 38.000 0.004 0.000 1.423 119 I HN 0.541 nan 8.210 nan 0.000 0.549 120 N N 3.816 122.495 118.700 -0.035 0.000 2.549 120 N HA 0.196 4.936 4.740 -0.000 0.000 0.281 120 N C -1.720 173.776 175.510 -0.023 0.000 1.084 120 N CA -0.582 52.436 53.050 -0.054 0.000 0.862 120 N CB 1.136 39.577 38.487 -0.076 0.000 1.333 120 N HN 0.435 nan 8.380 nan 0.000 0.523 121 D N 3.302 123.689 120.400 -0.022 0.000 2.381 121 D HA 0.232 4.872 4.640 -0.000 0.000 0.235 121 D C 1.233 177.498 176.300 -0.059 0.000 1.068 121 D CA -0.640 53.379 54.000 0.030 0.000 0.832 121 D CB 0.994 41.836 40.800 0.071 0.000 1.101 121 D HN 0.632 nan 8.370 nan 0.000 0.515 122 I N 0.017 120.532 120.570 -0.091 0.000 3.444 122 I HA 0.200 4.370 4.170 -0.000 0.000 0.287 122 I C 0.698 176.459 176.117 -0.593 0.000 1.302 122 I CA 0.072 61.130 61.300 -0.402 0.000 1.368 122 I CB -0.172 37.546 38.000 -0.469 0.000 1.048 122 I HN 0.254 nan 8.210 nan 0.000 0.487 123 W N 1.290 122.487 121.300 -0.170 0.000 2.534 123 W HA 0.456 5.116 4.660 -0.000 0.000 0.339 123 W C 1.611 178.061 176.519 -0.115 0.000 0.961 123 W CA -0.119 57.115 57.345 -0.186 0.000 1.545 123 W CB 0.769 30.078 29.460 -0.251 0.000 1.104 123 W HN 0.152 nan 8.180 nan 0.000 0.538 124 G N 1.891 110.736 108.800 0.076 0.000 2.441 124 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.298 124 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.298 124 G C 1.022 175.956 174.900 0.056 0.000 0.949 124 G CA 0.736 45.858 45.100 0.036 0.000 1.072 124 G HN 1.215 nan 8.290 nan 0.000 0.512 125 A N -1.801 121.070 122.820 0.086 0.000 3.526 125 A HA -0.196 4.124 4.320 -0.000 0.000 0.254 125 A C 1.923 179.530 177.584 0.038 0.000 1.109 125 A CA 2.057 54.125 52.037 0.052 0.000 1.395 125 A CB -1.394 17.613 19.000 0.011 0.000 1.057 125 A HN 0.931 nan 8.150 nan 0.000 0.901 126 K N -0.273 120.165 120.400 0.063 0.000 2.487 126 K HA 0.408 4.728 4.320 -0.000 0.000 0.192 126 K C 1.768 178.314 176.600 -0.090 0.000 1.027 126 K CA 1.048 57.342 56.287 0.012 0.000 1.054 126 K CB -0.089 32.451 32.500 0.067 0.000 0.824 126 K HN 0.927 nan 8.250 nan 0.000 0.510 127 A N 1.681 124.456 122.820 -0.076 0.000 2.050 127 A HA 0.137 4.457 4.320 -0.000 0.000 0.214 127 A C 0.949 178.498 177.584 -0.058 0.000 1.577 127 A CA 0.702 52.615 52.037 -0.207 0.000 0.752 127 A CB 0.003 18.825 19.000 -0.297 0.000 1.220 127 A HN 0.228 nan 8.150 nan 0.000 0.543 128 E N 0.505 120.732 120.200 0.046 0.000 2.683 128 E HA 0.557 4.907 4.350 -0.000 0.000 0.224 128 E C -2.361 174.261 176.600 0.035 0.000 1.046 128 E CA -1.553 54.873 56.400 0.043 0.000 0.811 128 E CB 0.469 30.215 29.700 0.077 0.000 1.296 128 E HN 0.311 nan 8.360 nan 0.000 0.421 129 P HA -0.278 nan 4.420 nan 0.000 0.215 129 P C 1.326 178.630 177.300 0.006 0.000 1.157 129 P CA 1.339 64.442 63.100 0.004 0.000 0.874 129 P CB 0.283 31.976 31.700 -0.011 0.000 0.790 130 K N -0.745 119.656 120.400 0.001 0.000 2.370 130 K HA -0.240 4.080 4.320 -0.000 0.000 0.204 130 K C 1.966 178.574 176.600 0.014 0.000 1.038 130 K CA 1.301 57.588 56.287 -0.000 0.000 0.936 130 K CB -1.462 31.036 32.500 -0.002 0.000 0.737 130 K HN 0.337 nan 8.250 nan 0.000 0.493 131 I N 0.357 120.944 120.570 0.029 0.000 2.315 131 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 131 I C 2.234 178.376 176.117 0.042 0.000 1.117 131 I CA 1.044 62.370 61.300 0.044 0.000 1.404 131 I CB -0.114 37.920 38.000 0.058 0.000 1.071 131 I HN 0.138 nan 8.210 nan 0.000 0.419 132 A N 0.808 123.643 122.820 0.024 0.000 1.902 132 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 132 A C 2.079 179.676 177.584 0.022 0.000 1.181 132 A CA 1.791 53.837 52.037 0.015 0.000 0.623 132 A CB -0.673 18.325 19.000 -0.005 0.000 0.818 132 A HN 0.572 nan 8.150 nan 0.000 0.443 133 E N 0.119 120.326 120.200 0.012 0.000 2.114 133 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 133 E C 2.014 178.641 176.600 0.045 0.000 1.008 133 E CA 1.737 58.141 56.400 0.006 0.000 0.810 133 E CB -0.686 28.997 29.700 -0.028 0.000 0.739 133 E HN 0.494 nan 8.360 nan 0.000 0.456 134 V N 1.822 121.782 119.914 0.077 0.000 2.295 134 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 134 V C 2.572 178.796 176.094 0.217 0.000 1.049 134 V CA 1.804 64.210 62.300 0.176 0.000 1.024 134 V CB -1.031 30.921 31.823 0.215 0.000 0.648 134 V HN 0.300 nan 8.190 nan 0.000 0.447 135 A N 0.396 123.302 122.820 0.143 0.000 1.883 135 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 135 A C 2.414 180.049 177.584 0.086 0.000 1.186 135 A CA 2.427 54.532 52.037 0.114 0.000 0.624 135 A CB -0.885 18.151 19.000 0.061 0.000 0.822 135 A HN 0.618 nan 8.150 nan 0.000 0.444 136 A N -1.859 120.997 122.820 0.060 0.000 1.969 136 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 136 A C 2.087 179.691 177.584 0.034 0.000 1.169 136 A CA 1.560 53.620 52.037 0.038 0.000 0.635 136 A CB -0.839 18.176 19.000 0.025 0.000 0.810 136 A HN 0.785 nan 8.150 nan 0.000 0.445 137 H N -2.683 116.328 119.070 -0.098 0.000 2.470 137 H HA -0.042 4.513 4.556 -0.000 0.000 0.289 137 H C 0.601 175.711 175.328 -0.364 0.000 1.033 137 H CA 1.278 57.178 56.048 -0.248 0.000 1.331 137 H CB 0.180 29.735 29.762 -0.345 0.000 1.414 137 H HN 0.543 nan 8.280 nan 0.000 0.545 138 Y N 0.478 120.730 120.300 -0.081 0.000 2.507 138 Y HA 0.131 4.681 4.550 -0.000 0.000 0.254 138 Y C 0.330 176.197 175.900 -0.055 0.000 1.171 138 Y CA -0.368 57.661 58.100 -0.118 0.000 1.238 138 Y CB 0.354 38.779 38.460 -0.058 0.000 1.148 138 Y HN 0.094 nan 8.280 nan 0.000 0.525 139 D N 0.960 121.401 120.400 0.068 0.000 2.702 139 D HA -0.145 4.495 4.640 -0.000 0.000 0.233 139 D C -0.520 175.826 176.300 0.076 0.000 1.164 139 D CA 0.894 54.926 54.000 0.054 0.000 0.638 139 D CB -0.884 39.932 40.800 0.027 0.000 1.041 139 D HN 0.187 nan 8.370 nan 0.000 0.422 140 V N -3.548 116.422 119.914 0.093 0.000 2.815 140 V HA 0.839 4.959 4.120 -0.000 0.000 0.314 140 V C -2.261 173.868 176.094 0.058 0.000 1.064 140 V CA -2.003 60.347 62.300 0.085 0.000 0.952 140 V CB 2.048 33.925 31.823 0.091 0.000 1.020 140 V HN -0.195 nan 8.190 nan 0.000 0.439 141 P HA 0.453 nan 4.420 nan 0.000 0.271 141 P C -0.659 176.636 177.300 -0.008 0.000 1.244 141 P CA -0.078 63.034 63.100 0.020 0.000 0.793 141 P CB 0.584 32.290 31.700 0.009 0.000 0.984 142 I N 0.224 120.772 120.570 -0.036 0.000 2.827 142 I HA 0.421 4.591 4.170 -0.000 0.000 0.298 142 I C -1.474 174.589 176.117 -0.090 0.000 1.235 142 I CA -1.059 60.210 61.300 -0.051 0.000 1.021 142 I CB 1.612 39.593 38.000 -0.031 0.000 1.259 142 I HN 0.096 nan 8.210 nan 0.000 0.427 143 I N 7.067 127.576 120.570 -0.101 0.000 2.404 143 I HA 0.392 4.562 4.170 -0.000 0.000 0.293 143 I C -0.904 175.157 176.117 -0.093 0.000 0.992 143 I CA -0.267 60.960 61.300 -0.122 0.000 1.149 143 I CB 1.682 39.586 38.000 -0.160 0.000 1.315 143 I HN 0.294 nan 8.210 nan 0.000 0.446 144 L N 6.557 127.725 121.223 -0.092 0.000 2.318 144 L HA 0.547 4.887 4.340 -0.000 0.000 0.277 144 L C -0.220 176.600 176.870 -0.084 0.000 1.008 144 L CA -0.325 54.468 54.840 -0.077 0.000 0.846 144 L CB 1.206 43.220 42.059 -0.075 0.000 1.220 144 L HN 0.600 nan 8.230 nan 0.000 0.423 145 M N 3.019 122.540 119.600 -0.133 0.000 2.250 145 M HA 0.217 4.697 4.480 -0.000 0.000 0.344 145 M C 0.122 176.336 176.300 -0.143 0.000 1.150 145 M CA -0.403 54.787 55.300 -0.183 0.000 1.147 145 M CB 1.041 33.421 32.600 -0.367 0.000 1.498 145 M HN 0.595 nan 8.290 nan 0.000 0.461 146 H N 4.178 123.143 119.070 -0.175 0.000 2.767 146 H HA 0.201 4.757 4.556 -0.000 0.000 0.316 146 H C -1.424 173.792 175.328 -0.188 0.000 1.059 146 H CA 0.101 56.081 56.048 -0.113 0.000 1.461 146 H CB 0.575 30.309 29.762 -0.046 0.000 1.475 146 H HN 0.620 nan 8.280 nan 0.000 0.531 147 N N 3.060 121.345 118.700 -0.691 0.000 2.610 147 N HA 0.379 5.119 4.740 -0.000 0.000 0.264 147 N C -1.512 173.764 175.510 -0.390 0.000 1.348 147 N CA -0.663 51.955 53.050 -0.720 0.000 0.819 147 N CB 2.192 40.061 38.487 -1.029 0.000 1.521 147 N HN 0.874 nan 8.380 nan 0.000 0.497 148 R N -0.580 119.843 120.500 -0.128 0.000 2.741 148 R HA 0.446 4.786 4.340 -0.000 0.000 0.276 148 R C -0.539 175.895 176.300 0.224 0.000 1.028 148 R CA -0.695 55.496 56.100 0.152 0.000 0.865 148 R CB 0.284 30.596 30.300 0.020 0.000 1.268 148 R HN 0.159 nan 8.270 nan 0.000 0.475 149 D N 0.634 121.140 120.400 0.178 0.000 2.088 149 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 149 D C 0.339 176.680 176.300 0.070 0.000 0.983 149 D CA 2.198 56.273 54.000 0.126 0.000 0.846 149 D CB -0.331 40.489 40.800 0.034 0.000 0.992 149 D HN 0.644 nan 8.370 nan 0.000 0.448 150 N N -0.426 118.277 118.700 0.005 0.000 2.366 150 N HA 0.164 4.904 4.740 -0.000 0.000 0.277 150 N C 0.449 175.924 175.510 -0.058 0.000 1.275 150 N CA -0.337 52.698 53.050 -0.024 0.000 0.964 150 N CB 0.667 39.119 38.487 -0.058 0.000 1.167 150 N HN 0.041 nan 8.380 nan 0.000 0.568 151 M N -1.798 117.766 119.600 -0.059 0.000 3.404 151 M HA 0.350 4.830 4.480 -0.000 0.000 0.398 151 M C -1.703 174.538 176.300 -0.098 0.000 1.599 151 M CA -0.497 54.763 55.300 -0.067 0.000 0.696 151 M CB -0.473 32.253 32.600 0.210 0.000 1.427 151 M HN 0.373 nan 8.290 nan 0.000 0.502 152 N N 1.705 120.268 118.700 -0.228 0.000 2.558 152 N HA 0.360 5.100 4.740 -0.000 0.000 0.233 152 N C -1.812 173.582 175.510 -0.194 0.000 1.038 152 N CA -0.367 52.617 53.050 -0.111 0.000 0.934 152 N CB 0.584 39.030 38.487 -0.068 0.000 1.175 152 N HN 0.325 nan 8.380 nan 0.000 0.512 153 Y N 1.084 121.400 120.300 0.027 0.000 2.326 153 Y HA 0.215 4.765 4.550 -0.000 0.000 0.337 153 Y C 1.651 177.562 175.900 0.018 0.000 1.023 153 Y CA -0.753 57.364 58.100 0.028 0.000 1.143 153 Y CB 1.123 39.599 38.460 0.026 0.000 1.183 153 Y HN 0.391 nan 8.280 nan 0.000 0.485 154 R N 2.097 122.679 120.500 0.136 0.000 2.080 154 R HA -0.159 4.181 4.340 -0.000 0.000 0.236 154 R C -0.083 176.272 176.300 0.091 0.000 1.137 154 R CA 1.714 57.867 56.100 0.088 0.000 0.943 154 R CB 0.065 30.401 30.300 0.061 0.000 0.846 154 R HN 0.746 nan 8.270 nan 0.000 0.431 155 N N 0.025 118.789 118.700 0.108 0.000 2.549 155 N HA -0.031 4.709 4.740 -0.000 0.000 0.290 155 N C 0.261 175.812 175.510 0.068 0.000 1.122 155 N CA -0.232 52.859 53.050 0.069 0.000 0.885 155 N CB 1.467 39.978 38.487 0.040 0.000 1.455 155 N HN 0.105 nan 8.380 nan 0.000 0.521 156 L N 3.831 125.056 121.223 0.002 0.000 1.963 156 L HA -0.136 4.204 4.340 -0.000 0.000 0.220 156 L C 1.931 178.728 176.870 -0.122 0.000 1.076 156 L CA 2.028 56.776 54.840 -0.154 0.000 0.772 156 L CB -0.472 41.408 42.059 -0.298 0.000 0.892 156 L HN 0.636 nan 8.230 nan 0.000 0.435 157 M N -0.697 118.842 119.600 -0.100 0.000 2.108 157 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 157 M C 2.388 178.660 176.300 -0.048 0.000 1.066 157 M CA 2.082 57.331 55.300 -0.085 0.000 1.107 157 M CB -1.791 30.773 32.600 -0.061 0.000 1.356 157 M HN 0.528 nan 8.290 nan 0.000 0.406 158 A N -0.073 122.741 122.820 -0.011 0.000 1.898 158 A HA -0.154 4.165 4.320 -0.000 0.000 0.216 158 A C 1.867 179.468 177.584 0.029 0.000 1.181 158 A CA 1.694 53.736 52.037 0.007 0.000 0.620 158 A CB -0.693 18.316 19.000 0.015 0.000 0.819 158 A HN 0.426 nan 8.150 nan 0.000 0.442 159 D N -0.136 120.307 120.400 0.071 0.000 2.149 159 D HA -0.171 4.469 4.640 -0.000 0.000 0.198 159 D C 1.936 178.280 176.300 0.073 0.000 0.990 159 D CA 1.438 55.517 54.000 0.132 0.000 0.839 159 D CB -0.347 40.629 40.800 0.294 0.000 0.948 159 D HN 0.502 nan 8.370 nan 0.000 0.460 160 M N -0.217 119.335 119.600 -0.079 0.000 2.229 160 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 160 M C 2.188 178.364 176.300 -0.207 0.000 1.063 160 M CA 0.873 55.928 55.300 -0.408 0.000 1.114 160 M CB 0.012 32.312 32.600 -0.501 0.000 1.387 160 M HN -0.034 nan 8.290 nan 0.000 0.420 161 I N -0.210 120.319 120.570 -0.067 0.000 2.500 161 I HA -0.144 4.026 4.170 -0.000 0.000 0.252 161 I C 2.623 178.781 176.117 0.069 0.000 1.142 161 I CA 0.620 61.926 61.300 0.009 0.000 1.451 161 I CB -0.313 37.698 38.000 0.018 0.000 1.093 161 I HN 0.197 nan 8.210 nan 0.000 0.430 162 A N 0.802 123.661 122.820 0.066 0.000 1.873 162 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 162 A C 1.955 179.630 177.584 0.152 0.000 1.193 162 A CA 2.382 54.484 52.037 0.110 0.000 0.629 162 A CB -0.735 18.321 19.000 0.093 0.000 0.826 162 A HN 0.332 nan 8.150 nan 0.000 0.447 163 D N -0.199 120.287 120.400 0.143 0.000 2.117 163 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 163 D C 1.938 178.342 176.300 0.174 0.000 0.987 163 D CA 0.991 55.109 54.000 0.197 0.000 0.829 163 D CB -0.380 40.636 40.800 0.360 0.000 0.961 163 D HN 0.444 nan 8.370 nan 0.000 0.460 164 L N -0.394 120.917 121.223 0.146 0.000 2.017 164 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 164 L C 2.415 179.347 176.870 0.104 0.000 1.073 164 L CA 1.064 55.971 54.840 0.112 0.000 0.745 164 L CB -0.426 41.683 42.059 0.084 0.000 0.894 164 L HN 0.071 nan 8.230 nan 0.000 0.432 165 Y N 0.924 121.250 120.300 0.044 0.000 2.224 165 Y HA -0.295 4.255 4.550 -0.000 0.000 0.289 165 Y C 2.324 178.245 175.900 0.034 0.000 1.146 165 Y CA 1.599 59.725 58.100 0.043 0.000 1.182 165 Y CB -0.261 38.233 38.460 0.057 0.000 0.983 165 Y HN 0.262 nan 8.280 nan 0.000 0.524 166 D N -0.596 119.838 120.400 0.057 0.000 2.158 166 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 166 D C 2.223 178.460 176.300 -0.106 0.000 0.995 166 D CA 1.754 55.735 54.000 -0.032 0.000 0.846 166 D CB -0.143 40.688 40.800 0.051 0.000 0.941 166 D HN 0.388 nan 8.370 nan 0.000 0.456 167 S N 0.673 116.332 115.700 -0.068 0.000 2.355 167 S HA -0.070 4.400 4.470 -0.000 0.000 0.222 167 S C 2.285 176.793 174.600 -0.152 0.000 1.031 167 S CA 0.425 58.580 58.200 -0.075 0.000 0.993 167 S CB -0.154 63.023 63.200 -0.039 0.000 0.859 167 S HN 0.268 nan 8.310 nan 0.000 0.453 168 I N 1.523 121.960 120.570 -0.222 0.000 2.264 168 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 168 I C 2.505 178.435 176.117 -0.313 0.000 1.111 168 I CA 1.216 62.343 61.300 -0.288 0.000 1.382 168 I CB -0.324 37.494 38.000 -0.303 0.000 1.060 168 I HN 0.209 nan 8.210 nan 0.000 0.418 169 K N 1.917 122.047 120.400 -0.450 0.000 1.991 169 K HA -0.178 4.142 4.320 -0.000 0.000 0.212 169 K C 1.857 178.348 176.600 -0.180 0.000 1.049 169 K CA 1.881 57.946 56.287 -0.369 0.000 0.932 169 K CB -0.483 31.794 32.500 -0.373 0.000 0.717 169 K HN 0.240 nan 8.250 nan 0.000 0.441 170 I N 0.709 121.195 120.570 -0.140 0.000 2.151 170 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 170 I C 2.389 178.464 176.117 -0.070 0.000 1.080 170 I CA 1.368 62.619 61.300 -0.081 0.000 1.339 170 I CB -0.678 37.286 38.000 -0.059 0.000 1.039 170 I HN 0.302 nan 8.210 nan 0.000 0.409 171 A N 1.260 124.028 122.820 -0.087 0.000 1.859 171 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 171 A C 2.379 179.929 177.584 -0.057 0.000 1.209 171 A CA 2.195 54.188 52.037 -0.073 0.000 0.639 171 A CB -0.691 18.247 19.000 -0.104 0.000 0.835 171 A HN 0.359 nan 8.150 nan 0.000 0.450 172 K N -0.869 119.490 120.400 -0.068 0.000 2.063 172 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 172 K C 1.467 178.052 176.600 -0.025 0.000 1.048 172 K CA 1.599 57.866 56.287 -0.034 0.000 0.928 172 K CB -0.345 32.139 32.500 -0.026 0.000 0.713 172 K HN 0.429 nan 8.250 nan 0.000 0.442 173 D N 0.182 120.560 120.400 -0.037 0.000 2.269 173 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 173 D C 1.553 177.840 176.300 -0.022 0.000 0.963 173 D CA 0.723 54.707 54.000 -0.027 0.000 0.864 173 D CB 0.070 40.849 40.800 -0.035 0.000 0.936 173 D HN 0.209 nan 8.370 nan 0.000 0.505 174 A N -0.576 122.230 122.820 -0.024 0.000 1.975 174 A HA 0.424 4.744 4.320 -0.000 0.000 0.215 174 A C 1.842 179.419 177.584 -0.011 0.000 1.170 174 A CA 1.411 53.437 52.037 -0.018 0.000 0.656 174 A CB 0.161 19.151 19.000 -0.017 0.000 0.821 174 A HN 0.272 nan 8.150 nan 0.000 0.449 175 G N -2.228 106.567 108.800 -0.009 0.000 2.370 175 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.174 175 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.174 175 G C -0.029 174.871 174.900 0.001 0.000 1.002 175 G CA -0.082 45.017 45.100 -0.002 0.000 0.730 175 G HN 0.570 nan 8.290 nan 0.000 0.497 176 V N 2.224 122.136 119.914 -0.004 0.000 2.485 176 V HA 0.264 4.384 4.120 -0.000 0.000 0.287 176 V C 1.433 177.528 176.094 0.002 0.000 1.022 176 V CA 0.005 62.303 62.300 -0.002 0.000 1.067 176 V CB 0.824 32.638 31.823 -0.015 0.000 0.967 176 V HN 0.473 nan 8.190 nan 0.000 0.479 177 R N 3.002 123.504 120.500 0.004 0.000 2.734 177 R HA 0.015 4.355 4.340 -0.000 0.000 0.266 177 R C 0.942 177.249 176.300 0.013 0.000 1.044 177 R CA -0.365 55.736 56.100 0.002 0.000 1.128 177 R CB 0.344 30.637 30.300 -0.011 0.000 1.010 177 R HN 0.725 nan 8.270 nan 0.000 0.461 178 D N 1.907 122.323 120.400 0.028 0.000 2.117 178 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 178 D C 1.069 177.414 176.300 0.075 0.000 0.982 178 D CA 1.480 55.556 54.000 0.127 0.000 0.828 178 D CB 0.212 41.082 40.800 0.116 0.000 0.967 178 D HN 0.524 nan 8.370 nan 0.000 0.464 179 E N 0.165 120.268 120.200 -0.162 0.000 2.409 179 E HA -0.023 4.327 4.350 -0.000 0.000 0.198 179 E C 0.753 177.316 176.600 -0.063 0.000 1.024 179 E CA 0.346 56.470 56.400 -0.459 0.000 0.861 179 E CB -0.029 29.237 29.700 -0.723 0.000 0.788 179 E HN 0.160 nan 8.360 nan 0.000 0.521 180 N N 0.321 119.026 118.700 0.009 0.000 2.295 180 N HA 0.138 4.878 4.740 -0.000 0.000 0.221 180 N C -0.577 174.954 175.510 0.036 0.000 1.129 180 N CA 0.228 53.306 53.050 0.047 0.000 0.836 180 N CB 0.515 39.017 38.487 0.026 0.000 1.040 180 N HN 0.167 nan 8.380 nan 0.000 0.494 181 I N 0.931 121.544 120.570 0.071 0.000 2.433 181 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 181 I C -0.334 175.798 176.117 0.025 0.000 1.001 181 I CA -0.626 60.649 61.300 -0.042 0.000 1.119 181 I CB 1.890 39.709 38.000 -0.300 0.000 1.289 181 I HN -0.275 nan 8.210 nan 0.000 0.438 182 I N 6.569 127.110 120.570 -0.049 0.000 2.498 182 I HA 0.424 4.593 4.170 -0.000 0.000 0.290 182 I C -0.673 175.420 176.117 -0.040 0.000 1.032 182 I CA -0.488 60.802 61.300 -0.016 0.000 1.073 182 I CB 1.888 39.814 38.000 -0.124 0.000 1.251 182 I HN 0.309 nan 8.210 nan 0.000 0.426 183 L N 4.740 125.984 121.223 0.035 0.000 2.344 183 L HA 0.632 4.972 4.340 -0.000 0.000 0.272 183 L C -0.660 176.227 176.870 0.028 0.000 1.035 183 L CA -0.602 54.250 54.840 0.021 0.000 0.807 183 L CB 1.344 43.442 42.059 0.065 0.000 1.237 183 L HN 0.498 nan 8.230 nan 0.000 0.442 184 D N 1.914 122.313 120.400 -0.001 0.000 2.787 184 D HA 0.285 4.925 4.640 -0.000 0.000 0.246 184 D C -2.151 174.153 176.300 0.006 0.000 1.150 184 D CA -1.857 52.139 54.000 -0.007 0.000 0.864 184 D CB 3.009 43.769 40.800 -0.067 0.000 1.481 184 D HN 0.127 nan 8.370 nan 0.000 0.509 185 P HA 0.058 nan 4.420 nan 0.000 0.222 185 P C 0.791 178.127 177.300 0.061 0.000 1.147 185 P CA 1.059 64.177 63.100 0.031 0.000 0.790 185 P CB 0.179 31.887 31.700 0.013 0.000 0.780 186 G N 0.302 109.102 108.800 -0.001 0.000 2.256 186 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.272 186 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.272 186 G C 0.075 175.059 174.900 0.140 0.000 1.076 186 G CA -0.532 44.541 45.100 -0.045 0.000 0.882 186 G HN 0.215 nan 8.290 nan 0.000 0.497 187 I N 0.233 120.863 120.570 0.100 0.000 2.752 187 I HA 0.287 4.457 4.170 -0.000 0.000 0.289 187 I C 1.759 177.961 176.117 0.142 0.000 1.197 187 I CA 2.179 63.494 61.300 0.024 0.000 1.432 187 I CB 0.021 38.001 38.000 -0.035 0.000 1.359 187 I HN 1.372 nan 8.210 nan 0.000 0.571 188 G N 5.598 114.377 108.800 -0.035 0.000 2.141 188 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.242 188 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.242 188 G C -0.218 174.492 174.900 -0.317 0.000 0.982 188 G CA -0.441 44.593 45.100 -0.110 0.000 0.662 188 G HN 0.419 nan 8.290 nan 0.000 0.527 189 F N -0.471 119.417 119.950 -0.103 0.000 2.540 189 F HA 0.688 5.215 4.527 -0.000 0.000 0.317 189 F C 0.956 176.699 175.800 -0.095 0.000 1.104 189 F CA -0.566 57.352 58.000 -0.135 0.000 0.913 189 F CB 1.956 40.808 39.000 -0.246 0.000 1.170 189 F HN 0.970 nan 8.300 nan 0.000 0.450 190 A N 2.210 125.073 122.820 0.072 0.000 2.715 190 A HA -0.266 4.054 4.320 -0.000 0.000 0.301 190 A C -0.074 177.623 177.584 0.188 0.000 1.515 190 A CA 1.134 53.238 52.037 0.111 0.000 0.816 190 A CB -2.124 16.934 19.000 0.097 0.000 1.004 190 A HN 0.673 nan 8.150 nan 0.000 0.483 191 K N 0.464 120.907 120.400 0.072 0.000 2.578 191 K HA 0.424 4.744 4.320 -0.000 0.000 0.250 191 K C 0.403 176.979 176.600 -0.040 0.000 0.955 191 K CA 0.079 56.376 56.287 0.016 0.000 0.825 191 K CB 1.570 34.022 32.500 -0.079 0.000 1.151 191 K HN 0.562 nan 8.250 nan 0.000 0.432 192 T N 0.268 114.811 114.554 -0.017 0.000 2.906 192 T HA -0.020 4.330 4.350 -0.000 0.000 0.329 192 T C -1.116 173.516 174.700 -0.114 0.000 1.091 192 T CA -0.866 61.200 62.100 -0.056 0.000 1.127 192 T CB 0.185 69.033 68.868 -0.034 0.000 1.035 192 T HN 0.339 nan 8.240 nan 0.000 0.547 193 P HA -0.175 nan 4.420 nan 0.000 0.216 193 P C 1.442 178.673 177.300 -0.114 0.000 1.153 193 P CA 1.208 64.203 63.100 -0.174 0.000 0.858 193 P CB 0.087 31.497 31.700 -0.484 0.000 0.789 194 E N 0.082 120.222 120.200 -0.100 0.000 2.171 194 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 194 E C 2.169 178.724 176.600 -0.075 0.000 0.997 194 E CA 1.221 57.594 56.400 -0.046 0.000 0.810 194 E CB -0.319 29.366 29.700 -0.026 0.000 0.738 194 E HN 0.493 nan 8.360 nan 0.000 0.467 195 Q N -0.371 119.357 119.800 -0.120 0.000 2.302 195 Q HA 0.028 4.368 4.340 -0.000 0.000 0.202 195 Q C 1.867 177.741 176.000 -0.210 0.000 0.936 195 Q CA 0.213 55.918 55.803 -0.162 0.000 0.886 195 Q CB 0.146 28.763 28.738 -0.202 0.000 0.986 195 Q HN 0.180 nan 8.270 nan 0.000 0.487 196 N N 0.887 119.424 118.700 -0.271 0.000 2.120 196 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 196 N C 1.795 177.091 175.510 -0.357 0.000 1.024 196 N CA 1.024 53.796 53.050 -0.463 0.000 0.852 196 N CB -0.104 37.833 38.487 -0.917 0.000 1.003 196 N HN 0.245 nan 8.380 nan 0.000 0.424 197 L N 1.124 122.238 121.223 -0.183 0.000 2.127 197 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 197 L C 2.378 179.230 176.870 -0.030 0.000 1.089 197 L CA 1.130 55.962 54.840 -0.014 0.000 0.757 197 L CB -0.313 41.789 42.059 0.072 0.000 0.899 197 L HN 0.260 nan 8.230 nan 0.000 0.434 198 E N 0.107 120.265 120.200 -0.070 0.000 2.152 198 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 198 E C 2.170 178.722 176.600 -0.080 0.000 0.983 198 E CA 0.919 57.279 56.400 -0.066 0.000 0.818 198 E CB 0.097 29.744 29.700 -0.088 0.000 0.758 198 E HN 0.442 nan 8.360 nan 0.000 0.467 199 A N 0.511 123.260 122.820 -0.119 0.000 2.016 199 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 199 A C 2.048 179.595 177.584 -0.063 0.000 1.162 199 A CA 0.741 52.711 52.037 -0.112 0.000 0.662 199 A CB -0.172 18.739 19.000 -0.148 0.000 0.812 199 A HN 0.230 nan 8.150 nan 0.000 0.450 200 M N -0.707 118.862 119.600 -0.051 0.000 2.156 200 M HA -0.037 4.443 4.480 -0.000 0.000 0.264 200 M C 2.151 178.459 176.300 0.013 0.000 1.067 200 M CA 1.545 56.848 55.300 0.006 0.000 1.131 200 M CB -1.153 31.481 32.600 0.056 0.000 1.368 200 M HN 0.555 nan 8.290 nan 0.000 0.416 201 R N 0.561 121.063 120.500 0.003 0.000 2.152 201 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 201 R C 0.806 177.107 176.300 0.001 0.000 1.117 201 R CA 1.131 57.236 56.100 0.009 0.000 0.981 201 R CB 0.100 30.402 30.300 0.005 0.000 0.870 201 R HN 0.383 nan 8.270 nan 0.000 0.451 202 N N 0.259 118.952 118.700 -0.012 0.000 2.338 202 N HA 0.007 4.747 4.740 -0.000 0.000 0.251 202 N C 0.705 176.209 175.510 -0.010 0.000 1.199 202 N CA -0.103 52.939 53.050 -0.014 0.000 0.879 202 N CB 0.778 39.249 38.487 -0.027 0.000 1.159 202 N HN 0.215 nan 8.380 nan 0.000 0.514 203 L N 1.722 122.945 121.223 -0.000 0.000 2.042 203 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 203 L C 2.508 179.390 176.870 0.021 0.000 1.076 203 L CA 1.750 56.596 54.840 0.010 0.000 0.749 203 L CB -0.203 41.870 42.059 0.025 0.000 0.893 203 L HN 0.296 nan 8.230 nan 0.000 0.432 204 E N -0.126 120.086 120.200 0.021 0.000 2.273 204 E HA -0.303 4.047 4.350 -0.000 0.000 0.198 204 E C 1.650 178.263 176.600 0.021 0.000 1.002 204 E CA 1.289 57.703 56.400 0.023 0.000 0.828 204 E CB -0.565 29.143 29.700 0.014 0.000 0.747 204 E HN 0.622 nan 8.360 nan 0.000 0.491 205 Q N 0.299 120.106 119.800 0.012 0.000 2.291 205 Q HA 0.026 4.366 4.340 -0.000 0.000 0.206 205 Q C 2.404 178.419 176.000 0.026 0.000 0.976 205 Q CA 0.765 56.574 55.803 0.010 0.000 0.875 205 Q CB -0.117 28.620 28.738 -0.002 0.000 0.927 205 Q HN 0.332 nan 8.270 nan 0.000 0.450 206 L N 0.832 122.077 121.223 0.037 0.000 2.191 206 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 206 L C 1.349 178.281 176.870 0.103 0.000 1.103 206 L CA 0.832 55.713 54.840 0.068 0.000 0.769 206 L CB -0.454 41.650 42.059 0.075 0.000 0.908 206 L HN 0.348 nan 8.230 nan 0.000 0.438 207 N N -0.021 118.730 118.700 0.084 0.000 2.573 207 N HA -0.106 4.634 4.740 -0.000 0.000 0.187 207 N C 1.710 177.255 175.510 0.058 0.000 1.107 207 N CA 1.144 54.246 53.050 0.087 0.000 0.918 207 N CB -0.181 38.333 38.487 0.046 0.000 0.966 207 N HN 0.388 nan 8.380 nan 0.000 0.448 208 V N -1.918 118.026 119.914 0.050 0.000 3.217 208 V HA 0.055 4.175 4.120 -0.000 0.000 0.264 208 V C 1.734 177.860 176.094 0.053 0.000 1.135 208 V CA 0.807 63.124 62.300 0.028 0.000 1.142 208 V CB -0.713 31.117 31.823 0.013 0.000 0.754 208 V HN 0.123 nan 8.190 nan 0.000 0.484 209 L N 1.332 122.629 121.223 0.122 0.000 2.395 209 L HA 0.329 4.669 4.340 -0.000 0.000 0.218 209 L C 2.027 178.965 176.870 0.114 0.000 1.130 209 L CA 0.974 55.937 54.840 0.204 0.000 0.826 209 L CB -1.052 41.222 42.059 0.357 0.000 0.941 209 L HN 0.617 nan 8.230 nan 0.000 0.451 210 G N -0.530 108.308 108.800 0.063 0.000 2.147 210 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 210 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 210 G C -0.194 174.698 174.900 -0.013 0.000 1.005 210 G CA -0.135 44.934 45.100 -0.052 0.000 0.713 210 G HN 0.335 nan 8.290 nan 0.000 0.515 211 Y N -0.662 119.886 120.300 0.414 0.000 2.528 211 Y HA 0.573 5.123 4.550 -0.000 0.000 0.335 211 Y C -1.933 174.232 175.900 0.442 0.000 1.093 211 Y CA -2.687 55.668 58.100 0.425 0.000 1.134 211 Y CB 1.297 39.894 38.460 0.228 0.000 1.253 211 Y HN -0.072 nan 8.280 nan 0.000 0.478 212 P HA -0.015 nan 4.420 nan 0.000 0.262 212 P C -1.079 176.389 177.300 0.280 0.000 1.182 212 P CA 0.296 63.481 63.100 0.143 0.000 0.761 212 P CB 0.384 32.086 31.700 0.005 0.000 0.795 213 V N 5.026 125.113 119.914 0.289 0.000 2.483 213 V HA 0.357 4.477 4.120 -0.000 0.000 0.295 213 V C 0.084 176.349 176.094 0.286 0.000 1.035 213 V CA -0.598 61.844 62.300 0.237 0.000 0.896 213 V CB 1.629 33.566 31.823 0.191 0.000 0.986 213 V HN 0.339 nan 8.190 nan 0.000 0.447 214 L N 5.069 126.403 121.223 0.186 0.000 2.313 214 L HA 0.622 4.962 4.340 -0.000 0.000 0.283 214 L C -0.761 176.171 176.870 0.103 0.000 1.013 214 L CA -0.321 54.619 54.840 0.166 0.000 0.816 214 L CB 1.418 43.480 42.059 0.006 0.000 1.236 214 L HN 0.621 nan 8.230 nan 0.000 0.419 215 L N 5.135 126.429 121.223 0.119 0.000 2.265 215 L HA 0.692 5.032 4.340 -0.000 0.000 0.288 215 L C 0.331 177.252 176.870 0.084 0.000 1.058 215 L CA 0.221 55.118 54.840 0.095 0.000 0.809 215 L CB 1.163 43.283 42.059 0.102 0.000 1.179 215 L HN 0.709 nan 8.230 nan 0.000 0.429 216 G N 1.951 110.800 108.800 0.081 0.000 3.302 216 G HA2 0.421 4.381 3.960 -0.000 0.000 0.338 216 G HA3 0.421 4.381 3.960 -0.000 0.000 0.338 216 G C 0.227 175.219 174.900 0.154 0.000 1.405 216 G CA 0.245 45.398 45.100 0.090 0.000 1.090 216 G HN 0.727 nan 8.290 nan 0.000 0.482 217 T N -2.171 112.482 114.554 0.165 0.000 3.170 217 T HA 0.279 4.629 4.350 -0.000 0.000 0.288 217 T C 0.960 175.777 174.700 0.195 0.000 0.992 217 T CA -0.206 62.046 62.100 0.253 0.000 0.909 217 T CB 0.537 69.594 68.868 0.314 0.000 1.133 217 T HN 0.312 nan 8.240 nan 0.000 0.530 218 S N 2.025 117.812 115.700 0.145 0.000 2.571 218 S HA 0.204 4.673 4.470 -0.000 0.000 0.297 218 S C 0.887 175.623 174.600 0.227 0.000 1.234 218 S CA -0.088 58.212 58.200 0.166 0.000 1.120 218 S CB -0.498 62.775 63.200 0.122 0.000 0.923 218 S HN 0.607 nan 8.310 nan 0.000 0.504 219 R N 1.258 121.837 120.500 0.130 0.000 3.875 219 R HA -0.152 4.188 4.340 -0.000 0.000 0.321 219 R C -0.254 176.071 176.300 0.041 0.000 1.196 219 R CA 1.178 57.313 56.100 0.058 0.000 0.868 219 R CB -1.432 28.894 30.300 0.043 0.000 1.333 219 R HN 0.620 nan 8.270 nan 0.000 0.522 220 K N -0.034 120.411 120.400 0.074 0.000 2.219 220 K HA 0.080 4.400 4.320 -0.000 0.000 0.258 220 K C 1.285 177.923 176.600 0.064 0.000 1.008 220 K CA 0.482 56.845 56.287 0.127 0.000 0.928 220 K CB 0.949 33.634 32.500 0.308 0.000 0.983 220 K HN 0.027 nan 8.250 nan 0.000 0.484 221 S N 2.058 117.821 115.700 0.105 0.000 2.380 221 S HA -0.222 4.248 4.470 -0.000 0.000 0.229 221 S C 1.838 176.513 174.600 0.126 0.000 1.043 221 S CA 1.966 60.215 58.200 0.082 0.000 1.038 221 S CB -0.493 62.744 63.200 0.062 0.000 0.872 221 S HN 0.608 nan 8.310 nan 0.000 0.456 222 F N 0.792 120.754 119.950 0.020 0.000 2.293 222 F HA 0.105 4.632 4.527 -0.000 0.000 0.300 222 F C 1.802 177.657 175.800 0.091 0.000 1.086 222 F CA 0.735 58.767 58.000 0.054 0.000 1.375 222 F CB -0.621 38.386 39.000 0.012 0.000 1.045 222 F HN 0.180 nan 8.300 nan 0.000 0.516 223 I N 1.850 121.875 120.570 -0.907 0.000 2.151 223 I HA -0.258 3.912 4.170 -0.000 0.000 0.243 223 I C 2.952 178.945 176.117 -0.207 0.000 1.080 223 I CA 1.702 62.650 61.300 -0.587 0.000 1.339 223 I CB -1.378 36.296 38.000 -0.543 0.000 1.039 223 I HN 0.403 nan 8.210 nan 0.000 0.409 224 G N -0.357 108.375 108.800 -0.114 0.000 2.440 224 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.218 224 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.218 224 G C 1.638 176.539 174.900 0.002 0.000 1.154 224 G CA 1.011 46.087 45.100 -0.041 0.000 0.767 224 G HN 0.478 nan 8.290 nan 0.000 0.552 225 H N 0.149 119.205 119.070 -0.023 0.000 2.352 225 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 225 H C 2.506 177.838 175.328 0.006 0.000 1.097 225 H CA 1.722 57.778 56.048 0.015 0.000 1.311 225 H CB 0.140 29.943 29.762 0.068 0.000 1.377 225 H HN 0.227 nan 8.280 nan 0.000 0.504 226 V N 0.882 120.793 119.914 -0.006 0.000 2.379 226 V HA -0.148 3.972 4.120 -0.000 0.000 0.243 226 V C 2.745 178.790 176.094 -0.083 0.000 1.035 226 V CA 1.033 63.308 62.300 -0.042 0.000 1.035 226 V CB -0.225 31.620 31.823 0.036 0.000 0.673 226 V HN 0.322 nan 8.190 nan 0.000 0.457 227 L N -0.381 120.794 121.223 -0.079 0.000 2.558 227 L HA 0.157 4.497 4.340 -0.000 0.000 0.225 227 L C 0.637 177.466 176.870 -0.069 0.000 1.128 227 L CA 0.459 55.256 54.840 -0.071 0.000 0.868 227 L CB -0.330 41.684 42.059 -0.075 0.000 1.006 227 L HN 0.487 nan 8.230 nan 0.000 0.454 228 D N 1.007 121.359 120.400 -0.080 0.000 2.904 228 D HA -0.213 4.427 4.640 -0.000 0.000 0.231 228 D C -0.855 175.415 176.300 -0.049 0.000 1.185 228 D CA 0.588 54.547 54.000 -0.069 0.000 0.783 228 D CB -0.646 40.111 40.800 -0.072 0.000 0.961 228 D HN 0.110 nan 8.370 nan 0.000 0.409 229 L N 0.736 121.933 121.223 -0.044 0.000 2.545 229 L HA 0.523 4.863 4.340 -0.000 0.000 0.258 229 L C -2.188 174.659 176.870 -0.037 0.000 0.942 229 L CA -1.965 52.851 54.840 -0.040 0.000 0.855 229 L CB 2.231 44.263 42.059 -0.046 0.000 1.374 229 L HN -0.094 nan 8.230 nan 0.000 0.411 230 P HA 0.017 nan 4.420 nan 0.000 0.270 230 P C 0.818 178.094 177.300 -0.040 0.000 1.223 230 P CA -0.220 62.861 63.100 -0.032 0.000 0.785 230 P CB 0.856 32.538 31.700 -0.030 0.000 0.923 231 V N 1.676 121.565 119.914 -0.041 0.000 2.428 231 V HA -0.267 3.853 4.120 -0.000 0.000 0.255 231 V C 1.858 177.912 176.094 -0.065 0.000 1.080 231 V CA 2.601 64.869 62.300 -0.054 0.000 1.083 231 V CB -0.870 30.919 31.823 -0.057 0.000 0.665 231 V HN 0.732 nan 8.190 nan 0.000 0.461 232 E N -1.165 119.001 120.200 -0.057 0.000 2.478 232 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 232 E C 1.412 177.985 176.600 -0.045 0.000 1.045 232 E CA 0.523 56.888 56.400 -0.058 0.000 0.868 232 E CB -0.150 29.519 29.700 -0.052 0.000 0.885 232 E HN 0.682 nan 8.360 nan 0.000 0.505 233 E N 1.087 121.262 120.200 -0.042 0.000 2.474 233 E HA 0.115 4.465 4.350 -0.000 0.000 0.195 233 E C 0.577 177.153 176.600 -0.040 0.000 1.039 233 E CA -0.037 56.340 56.400 -0.037 0.000 0.881 233 E CB 0.235 29.914 29.700 -0.036 0.000 0.970 233 E HN 0.276 nan 8.360 nan 0.000 0.486 234 R N 0.598 121.071 120.500 -0.045 0.000 2.555 234 R HA 0.230 4.570 4.340 -0.000 0.000 0.272 234 R C 1.880 178.161 176.300 -0.032 0.000 1.089 234 R CA -0.154 55.915 56.100 -0.052 0.000 1.126 234 R CB -0.065 30.193 30.300 -0.070 0.000 1.250 234 R HN 0.058 nan 8.270 nan 0.000 0.551 235 L N 0.716 121.928 121.223 -0.019 0.000 2.012 235 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 235 L C 1.486 178.350 176.870 -0.010 0.000 1.073 235 L CA 1.742 56.579 54.840 -0.004 0.000 0.748 235 L CB 0.138 42.196 42.059 -0.002 0.000 0.891 235 L HN 0.201 nan 8.230 nan 0.000 0.431 236 E N -0.575 119.613 120.200 -0.020 0.000 2.072 236 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 236 E C 1.955 178.539 176.600 -0.027 0.000 0.982 236 E CA 1.172 57.560 56.400 -0.019 0.000 0.803 236 E CB -0.415 29.273 29.700 -0.021 0.000 0.755 236 E HN 0.548 nan 8.360 nan 0.000 0.453 237 G N -0.608 108.163 108.800 -0.049 0.000 2.511 237 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 237 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 237 G C 1.529 176.386 174.900 -0.072 0.000 1.133 237 G CA 0.919 45.975 45.100 -0.072 0.000 0.792 237 G HN 0.196 nan 8.290 nan 0.000 0.539 238 T N 0.878 115.404 114.554 -0.047 0.000 2.777 238 T HA -0.010 4.340 4.350 -0.000 0.000 0.266 238 T C 2.536 177.243 174.700 0.012 0.000 1.040 238 T CA 1.341 63.434 62.100 -0.012 0.000 1.141 238 T CB -0.409 68.472 68.868 0.020 0.000 0.868 238 T HN 0.316 nan 8.240 nan 0.000 0.444 239 G N 1.294 110.099 108.800 0.009 0.000 2.446 239 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.217 239 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.217 239 G C 1.843 176.756 174.900 0.021 0.000 1.168 239 G CA 1.040 46.151 45.100 0.017 0.000 0.771 239 G HN 0.567 nan 8.290 nan 0.000 0.551 240 A N 0.864 123.692 122.820 0.013 0.000 1.873 240 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 240 A C 2.706 180.316 177.584 0.043 0.000 1.193 240 A CA 3.424 55.474 52.037 0.022 0.000 0.629 240 A CB -1.421 17.586 19.000 0.012 0.000 0.826 240 A HN 0.667 nan 8.150 nan 0.000 0.447 241 T N -2.880 111.706 114.554 0.053 0.000 2.788 241 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 241 T C 1.662 176.416 174.700 0.089 0.000 1.044 241 T CA 1.524 63.685 62.100 0.101 0.000 1.139 241 T CB -0.785 68.177 68.868 0.156 0.000 0.867 241 T HN 0.078 nan 8.240 nan 0.000 0.454 242 V N 0.702 120.659 119.914 0.071 0.000 2.490 242 V HA -0.150 3.970 4.120 -0.000 0.000 0.250 242 V C 3.080 179.206 176.094 0.052 0.000 1.061 242 V CA 1.395 63.733 62.300 0.064 0.000 1.064 242 V CB -0.865 30.991 31.823 0.054 0.000 0.670 242 V HN 0.688 nan 8.190 nan 0.000 0.461 243 C N -0.942 118.384 119.300 0.044 0.000 2.489 243 C HA -0.076 4.384 4.460 -0.000 0.000 0.279 243 C C 2.586 177.599 174.990 0.038 0.000 1.266 243 C CA 0.721 59.760 59.018 0.036 0.000 1.707 243 C CB -0.909 26.848 27.740 0.028 0.000 2.059 243 C HN 0.543 nan 8.230 nan 0.000 0.481 244 L N 1.524 122.774 121.223 0.045 0.000 2.129 244 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 244 L C 2.357 179.256 176.870 0.049 0.000 1.087 244 L CA 2.296 57.164 54.840 0.046 0.000 0.757 244 L CB -1.109 40.984 42.059 0.056 0.000 0.896 244 L HN 0.401 nan 8.230 nan 0.000 0.434 245 G N -1.251 107.584 108.800 0.058 0.000 2.430 245 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 245 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 245 G C 1.615 176.548 174.900 0.055 0.000 1.146 245 G CA 0.626 45.763 45.100 0.062 0.000 0.793 245 G HN 0.429 nan 8.290 nan 0.000 0.537 246 I N 0.350 120.948 120.570 0.046 0.000 2.493 246 I HA -0.075 4.095 4.170 -0.000 0.000 0.254 246 I C 2.655 178.790 176.117 0.029 0.000 1.160 246 I CA 0.835 62.156 61.300 0.035 0.000 1.445 246 I CB 0.081 38.097 38.000 0.028 0.000 1.086 246 I HN 0.135 nan 8.210 nan 0.000 0.433 247 E N 1.712 121.930 120.200 0.029 0.000 2.076 247 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 247 E C 1.687 178.301 176.600 0.023 0.000 0.979 247 E CA 1.169 57.583 56.400 0.022 0.000 0.807 247 E CB 0.155 29.868 29.700 0.022 0.000 0.761 247 E HN 0.397 nan 8.360 nan 0.000 0.454 248 K N -0.624 119.795 120.400 0.031 0.000 2.505 248 K HA 0.112 4.432 4.320 -0.000 0.000 0.192 248 K C 0.368 176.992 176.600 0.041 0.000 1.025 248 K CA 0.510 56.816 56.287 0.031 0.000 1.086 248 K CB 0.436 32.956 32.500 0.033 0.000 0.840 248 K HN 0.224 nan 8.250 nan 0.000 0.514 249 G N 1.233 110.061 108.800 0.047 0.000 2.427 249 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.193 249 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.193 249 G C -0.190 174.769 174.900 0.098 0.000 1.086 249 G CA -0.864 44.273 45.100 0.061 0.000 0.818 249 G HN 0.218 nan 8.290 nan 0.000 0.490 250 C N -0.475 118.876 119.300 0.084 0.000 2.365 250 C HA 0.690 5.150 4.460 -0.000 0.000 0.349 250 C C 1.511 176.528 174.990 0.045 0.000 1.191 250 C CA -0.306 58.773 59.018 0.100 0.000 2.114 250 C CB 1.706 29.504 27.740 0.098 0.000 2.367 250 C HN 0.672 nan 8.230 nan 0.000 0.530 251 E N -0.168 120.032 120.200 -0.000 0.000 2.431 251 E HA 0.261 4.611 4.350 -0.000 0.000 0.200 251 E C -0.809 175.436 176.600 -0.591 0.000 0.995 251 E CA 0.652 56.873 56.400 -0.299 0.000 0.915 251 E CB 0.279 29.733 29.700 -0.410 0.000 0.930 251 E HN 0.606 nan 8.360 nan 0.000 0.496 252 F N -0.105 119.848 119.950 0.006 0.000 2.581 252 F HA 0.388 4.915 4.527 -0.000 0.000 0.311 252 F C -0.585 175.226 175.800 0.019 0.000 1.113 252 F CA -1.556 56.447 58.000 0.006 0.000 0.935 252 F CB 1.683 40.677 39.000 -0.011 0.000 1.232 252 F HN -0.320 nan 8.300 nan 0.000 0.445 253 V N 0.479 120.514 119.914 0.201 0.000 2.628 253 V HA 0.716 4.836 4.120 -0.000 0.000 0.306 253 V C -0.688 175.463 176.094 0.095 0.000 1.045 253 V CA -1.031 61.347 62.300 0.130 0.000 0.905 253 V CB 1.856 33.732 31.823 0.088 0.000 0.997 253 V HN 0.873 nan 8.190 nan 0.000 0.436 254 R N 3.238 123.770 120.500 0.053 0.000 2.265 254 R HA 0.797 5.137 4.340 -0.000 0.000 0.328 254 R C -0.966 175.309 176.300 -0.040 0.000 0.969 254 R CA -0.279 55.820 56.100 -0.002 0.000 0.832 254 R CB 1.511 31.800 30.300 -0.018 0.000 1.139 254 R HN 1.207 nan 8.270 nan 0.000 0.457 255 V N 0.636 120.504 119.914 -0.078 0.000 3.147 255 V HA 0.392 4.512 4.120 -0.000 0.000 0.306 255 V C -0.156 175.859 176.094 -0.130 0.000 1.209 255 V CA -0.753 61.494 62.300 -0.088 0.000 1.023 255 V CB 2.008 33.831 31.823 0.001 0.000 1.059 255 V HN 0.902 nan 8.190 nan 0.000 0.435 256 H N 0.032 119.128 119.070 0.042 0.000 2.329 256 H HA 0.187 4.743 4.556 -0.000 0.000 0.306 256 H C 0.327 175.685 175.328 0.050 0.000 1.062 256 H CA 1.596 57.677 56.048 0.054 0.000 1.364 256 H CB 0.345 30.138 29.762 0.052 0.000 1.409 256 H HN 0.724 nan 8.280 nan 0.000 0.519 257 D N 1.790 122.292 120.400 0.169 0.000 2.688 257 D HA 0.002 4.642 4.640 -0.000 0.000 0.228 257 D C 1.073 177.402 176.300 0.048 0.000 1.116 257 D CA 0.066 54.124 54.000 0.096 0.000 1.023 257 D CB 0.839 41.683 40.800 0.073 0.000 1.100 257 D HN 0.156 nan 8.370 nan 0.000 0.487 258 V N 1.285 121.217 119.914 0.030 0.000 2.324 258 V HA -0.300 3.820 4.120 -0.000 0.000 0.250 258 V C 2.562 178.645 176.094 -0.019 0.000 1.060 258 V CA 1.591 63.881 62.300 -0.016 0.000 1.042 258 V CB -0.362 31.425 31.823 -0.059 0.000 0.650 258 V HN 0.404 nan 8.190 nan 0.000 0.450 259 K N 0.075 120.472 120.400 -0.004 0.000 1.978 259 K HA -0.266 4.054 4.320 -0.000 0.000 0.214 259 K C 2.227 178.827 176.600 0.000 0.000 1.049 259 K CA 2.236 58.520 56.287 -0.005 0.000 0.939 259 K CB -0.126 32.376 32.500 0.003 0.000 0.721 259 K HN 0.461 nan 8.250 nan 0.000 0.441 260 E N 0.298 120.504 120.200 0.009 0.000 2.051 260 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 260 E C 1.868 178.475 176.600 0.011 0.000 0.991 260 E CA 1.375 57.782 56.400 0.010 0.000 0.799 260 E CB -0.154 29.555 29.700 0.014 0.000 0.748 260 E HN 0.215 nan 8.360 nan 0.000 0.449 261 M N 0.233 119.842 119.600 0.014 0.000 2.358 261 M HA -0.055 4.425 4.480 -0.000 0.000 0.264 261 M C 1.875 178.182 176.300 0.012 0.000 1.064 261 M CA 1.172 56.482 55.300 0.017 0.000 1.093 261 M CB -0.499 32.114 32.600 0.022 0.000 1.401 261 M HN -0.049 nan 8.290 nan 0.000 0.440 262 S N -0.386 115.314 115.700 -0.001 0.000 2.362 262 S HA 0.005 4.475 4.470 -0.000 0.000 0.221 262 S C 1.879 176.485 174.600 0.009 0.000 1.032 262 S CA 0.667 58.864 58.200 -0.004 0.000 0.973 262 S CB -0.038 63.142 63.200 -0.032 0.000 0.849 262 S HN 0.463 nan 8.310 nan 0.000 0.465 263 R N 0.980 121.483 120.500 0.006 0.000 2.117 263 R HA -0.044 4.296 4.340 -0.000 0.000 0.243 263 R C 2.276 178.583 176.300 0.012 0.000 1.143 263 R CA 1.401 57.507 56.100 0.009 0.000 0.968 263 R CB -0.463 29.841 30.300 0.006 0.000 0.863 263 R HN 0.420 nan 8.270 nan 0.000 0.444 264 M N 0.032 119.641 119.600 0.014 0.000 2.200 264 M HA -0.046 4.434 4.480 -0.000 0.000 0.265 264 M C 2.537 178.848 176.300 0.019 0.000 1.066 264 M CA 1.451 56.761 55.300 0.016 0.000 1.127 264 M CB -0.249 32.362 32.600 0.017 0.000 1.379 264 M HN 0.231 nan 8.290 nan 0.000 0.420 265 A N 0.263 123.097 122.820 0.023 0.000 1.930 265 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 265 A C 2.155 179.753 177.584 0.023 0.000 1.175 265 A CA 1.571 53.624 52.037 0.027 0.000 0.627 265 A CB -0.516 18.507 19.000 0.039 0.000 0.815 265 A HN 0.384 nan 8.150 nan 0.000 0.443 266 K N -1.501 118.913 120.400 0.024 0.000 2.057 266 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 266 K C 2.020 178.628 176.600 0.012 0.000 1.050 266 K CA 1.731 58.030 56.287 0.020 0.000 0.935 266 K CB -0.192 32.320 32.500 0.021 0.000 0.715 266 K HN 0.419 nan 8.250 nan 0.000 0.439 267 M N 0.305 119.912 119.600 0.012 0.000 2.229 267 M HA -0.088 4.392 4.480 -0.000 0.000 0.264 267 M C 1.760 178.064 176.300 0.008 0.000 1.063 267 M CA 1.408 56.713 55.300 0.009 0.000 1.114 267 M CB -0.014 32.591 32.600 0.009 0.000 1.387 267 M HN 0.085 nan 8.290 nan 0.000 0.420 268 M N -0.011 119.595 119.600 0.010 0.000 2.175 268 M HA -0.145 4.335 4.480 -0.000 0.000 0.264 268 M C 1.485 177.788 176.300 0.006 0.000 1.063 268 M CA 1.466 56.772 55.300 0.009 0.000 1.119 268 M CB -1.456 31.153 32.600 0.014 0.000 1.377 268 M HN 0.202 nan 8.290 nan 0.000 0.415 269 D N 0.710 121.112 120.400 0.004 0.000 2.123 269 D HA -0.101 4.539 4.640 -0.000 0.000 0.196 269 D C 1.942 178.240 176.300 -0.003 0.000 0.992 269 D CA 1.715 55.714 54.000 -0.002 0.000 0.833 269 D CB -0.281 40.516 40.800 -0.005 0.000 0.954 269 D HN 0.336 nan 8.370 nan 0.000 0.455 270 A N -0.047 122.772 122.820 -0.000 0.000 2.019 270 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 270 A C 2.190 179.773 177.584 -0.002 0.000 1.164 270 A CA 1.113 53.150 52.037 -0.001 0.000 0.644 270 A CB -0.398 18.602 19.000 0.000 0.000 0.805 270 A HN 0.161 nan 8.150 nan 0.000 0.449 271 M N -0.673 118.927 119.600 -0.000 0.000 2.299 271 M HA 0.105 4.585 4.480 -0.000 0.000 0.264 271 M C 1.964 178.263 176.300 -0.002 0.000 1.095 271 M CA 1.233 56.533 55.300 0.000 0.000 1.165 271 M CB -0.151 32.450 32.600 0.002 0.000 1.349 271 M HN 0.619 nan 8.290 nan 0.000 0.446 272 I N -2.229 118.340 120.570 -0.002 0.000 3.428 272 I HA 0.300 4.470 4.170 -0.000 0.000 0.286 272 I C 0.470 176.582 176.117 -0.007 0.000 1.287 272 I CA 0.351 61.649 61.300 -0.003 0.000 1.396 272 I CB -0.742 37.258 38.000 -0.001 0.000 1.062 272 I HN 0.354 nan 8.210 nan 0.000 0.471 273 G N 2.575 111.370 108.800 -0.007 0.000 2.858 273 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.266 273 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.266 273 G C -0.616 174.277 174.900 -0.012 0.000 1.023 273 G CA 0.161 45.255 45.100 -0.010 0.000 1.172 273 G HN 0.792 nan 8.290 nan 0.000 0.523 274 K N 0.000 120.393 120.400 -0.012 0.000 2.780 274 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 274 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 274 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543