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 2y7c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSAGKLPEGW VIAPVSTVTT LIRGVTYKKE QAINYLKDDY LPLIRANNIQ DATA SEQUENCE NGKFDTTDLV FVPKNLVKES QKISPEDIVI AMSSGSKSVV GKSAHQHLPF DATA SEQUENCE ECSFGAFCGV LRPEKLIFSG FIAHFTKSSL YRNKISSLSA GANINNIKPA DATA SEQUENCE SFDLINIPIP PLAEQKIIAE KLDTLLAQVD STKARFEQIP QILKRFRQAV DATA SEQUENCE LGGAVNGKLT EKWRNFEPQH SVFKKLNFES ILTELRNGLS SKPNESGVGH DATA SEQUENCE PILRISSVRA GHVDQNDIRF LECSESELNR HKLQDGDLLF TRYNGSLEFV DATA SEQUENCE GVCGLLKKLQ HQNLLYPDKL IRARLTKDAL PEYIEIFFSS PSARNAMMNC DATA SEQUENCE VKTTSGQKGI SGKDIKSQVV LLPPVKEQAE IVRRVEQLFA YADTIEKQVN DATA SEQUENCE NALARVNNLT QSILAKAFRG ELTAQWRAEN PDLISGENSA AALLEKIKAE DATA SEQUENCE RAASGGKKAS RKKS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 S N 1.902 117.619 115.700 0.029 0.000 4.267 2 S HA 0.662 5.135 4.470 0.005 0.000 0.252 2 S C 0.675 175.296 174.600 0.036 0.000 1.024 2 S CA 0.629 58.846 58.200 0.029 0.000 1.207 2 S CB -0.153 63.066 63.200 0.032 0.000 1.873 2 S HN 1.065 nan 8.310 nan 0.000 0.562 3 A N 0.532 123.382 122.820 0.050 0.000 1.908 3 A HA 0.448 4.771 4.320 0.005 0.000 0.218 3 A C 1.221 178.844 177.584 0.065 0.000 1.181 3 A CA 2.002 54.074 52.037 0.058 0.000 0.627 3 A CB -1.253 17.801 19.000 0.090 0.000 0.818 3 A HN 1.331 nan 8.150 nan 0.000 0.445 4 G N -1.963 106.886 108.800 0.082 0.000 2.687 4 G HA2 0.490 4.453 3.960 0.005 0.000 0.291 4 G HA3 0.490 4.453 3.960 0.005 0.000 0.291 4 G C -1.338 173.606 174.900 0.074 0.000 1.420 4 G CA -0.836 44.311 45.100 0.078 0.000 0.796 4 G HN -0.017 nan 8.290 nan 0.000 0.485 5 K N 0.320 120.755 120.400 0.059 0.000 2.447 5 K HA 0.220 4.543 4.320 0.005 0.000 0.281 5 K C -0.499 176.141 176.600 0.067 0.000 1.031 5 K CA 0.092 56.407 56.287 0.046 0.000 1.019 5 K CB 1.052 33.568 32.500 0.027 0.000 0.918 5 K HN 0.410 nan 8.250 nan 0.000 0.476 6 L N 5.035 126.286 121.223 0.047 0.000 2.401 6 L HA 0.492 4.835 4.340 0.005 0.000 0.266 6 L C -2.206 174.655 176.870 -0.015 0.000 0.991 6 L CA -1.912 52.953 54.840 0.042 0.000 0.818 6 L CB 2.408 44.493 42.059 0.043 0.000 1.321 6 L HN 0.457 nan 8.230 nan 0.000 0.413 7 P HA 0.125 nan 4.420 nan 0.000 0.274 7 P C -0.136 177.127 177.300 -0.061 0.000 1.256 7 P CA -0.287 62.730 63.100 -0.139 0.000 0.795 7 P CB 0.827 32.333 31.700 -0.324 0.000 1.038 8 E N 0.849 121.033 120.200 -0.026 0.000 2.058 8 E HA -0.163 4.190 4.350 0.005 0.000 0.194 8 E C 2.022 178.700 176.600 0.130 0.000 0.997 8 E CA 2.300 58.725 56.400 0.041 0.000 0.801 8 E CB -1.338 28.383 29.700 0.036 0.000 0.746 8 E HN 0.583 nan 8.360 nan 0.000 0.450 9 G N -0.333 108.603 108.800 0.228 0.000 2.422 9 G HA2 -0.168 3.795 3.960 0.005 0.000 0.218 9 G HA3 -0.168 3.795 3.960 0.005 0.000 0.218 9 G C 0.451 175.745 174.900 0.656 0.000 1.146 9 G CA 0.440 45.851 45.100 0.518 0.000 0.769 9 G HN 0.260 nan 8.290 nan 0.000 0.547 10 W N -0.958 120.314 121.300 -0.046 0.000 2.332 10 W HA 0.564 5.226 4.660 0.004 0.000 0.351 10 W C -0.537 175.918 176.519 -0.107 0.000 1.195 10 W CA -1.122 56.157 57.345 -0.109 0.000 1.334 10 W CB 1.527 30.861 29.460 -0.210 0.000 1.206 10 W HN -0.232 nan 8.180 nan 0.000 0.637 11 V N 1.916 121.900 119.914 0.117 0.000 2.914 11 V HA 0.358 4.481 4.120 0.005 0.000 0.314 11 V C -0.515 175.565 176.094 -0.023 0.000 1.084 11 V CA -1.044 61.268 62.300 0.020 0.000 0.963 11 V CB 2.077 33.880 31.823 -0.032 0.000 1.025 11 V HN 0.201 nan 8.190 nan 0.000 0.432 12 I N 2.953 123.508 120.570 -0.024 0.000 2.307 12 I HA 0.692 4.865 4.170 0.005 0.000 0.289 12 I C 0.418 176.503 176.117 -0.052 0.000 1.021 12 I CA 0.115 61.391 61.300 -0.040 0.000 1.224 12 I CB 1.191 39.184 38.000 -0.012 0.000 1.376 12 I HN 0.728 nan 8.210 nan 0.000 0.470 13 A N 7.799 130.571 122.820 -0.080 0.000 2.356 13 A HA 0.960 5.283 4.320 0.005 0.000 0.323 13 A C -2.728 174.811 177.584 -0.075 0.000 1.119 13 A CA -1.778 50.213 52.037 -0.076 0.000 0.790 13 A CB 1.052 19.995 19.000 -0.095 0.000 1.273 13 A HN 0.389 nan 8.150 nan 0.000 0.452 14 P HA 0.219 nan 4.420 nan 0.000 0.274 14 P C 0.954 178.213 177.300 -0.068 0.000 1.231 14 P CA -0.287 62.774 63.100 -0.064 0.000 0.790 14 P CB 0.830 32.502 31.700 -0.048 0.000 0.951 15 V N 1.210 121.074 119.914 -0.084 0.000 2.490 15 V HA -0.205 3.917 4.120 0.005 0.000 0.250 15 V C 2.430 178.525 176.094 0.002 0.000 1.061 15 V CA 2.523 64.794 62.300 -0.049 0.000 1.064 15 V CB -1.007 30.774 31.823 -0.070 0.000 0.670 15 V HN 0.674 nan 8.190 nan 0.000 0.461 16 S N -0.754 114.947 115.700 0.002 0.000 2.359 16 S HA -0.265 4.208 4.470 0.005 0.000 0.224 16 S C 2.257 176.858 174.600 0.001 0.000 1.035 16 S CA 2.521 60.734 58.200 0.023 0.000 1.018 16 S CB -0.409 62.802 63.200 0.019 0.000 0.876 16 S HN 0.655 nan 8.310 nan 0.000 0.448 17 T N 1.135 115.677 114.554 -0.020 0.000 2.708 17 T HA -0.093 4.260 4.350 0.005 0.000 0.266 17 T C 1.807 176.484 174.700 -0.038 0.000 1.037 17 T CA 1.941 64.023 62.100 -0.030 0.000 1.146 17 T CB -0.606 68.237 68.868 -0.041 0.000 0.865 17 T HN 0.430 nan 8.240 nan 0.000 0.435 18 V N -0.376 119.510 119.914 -0.046 0.000 2.809 18 V HA 0.188 4.311 4.120 0.005 0.000 0.256 18 V C 1.474 177.545 176.094 -0.038 0.000 1.080 18 V CA 1.199 63.463 62.300 -0.060 0.000 1.102 18 V CB -1.180 30.595 31.823 -0.079 0.000 0.705 18 V HN 0.431 nan 8.190 nan 0.000 0.475 19 T N -0.373 114.177 114.554 -0.007 0.000 2.829 19 T HA 0.345 4.698 4.350 0.005 0.000 0.282 19 T C 1.003 175.705 174.700 0.004 0.000 0.990 19 T CA 0.546 62.654 62.100 0.012 0.000 1.028 19 T CB 1.528 70.431 68.868 0.058 0.000 0.951 19 T HN 0.447 nan 8.240 nan 0.000 0.460 20 T N 4.100 118.652 114.554 -0.003 0.000 2.737 20 T HA 0.216 4.569 4.350 0.005 0.000 0.265 20 T C 0.412 175.114 174.700 0.002 0.000 1.038 20 T CA 0.998 63.094 62.100 -0.006 0.000 1.144 20 T CB -0.272 68.590 68.868 -0.010 0.000 0.866 20 T HN 0.518 nan 8.240 nan 0.000 0.434 21 L N 0.964 122.191 121.223 0.007 0.000 2.464 21 L HA 0.577 4.919 4.340 0.005 0.000 0.266 21 L C -1.367 175.509 176.870 0.010 0.000 0.965 21 L CA -0.857 53.987 54.840 0.007 0.000 0.833 21 L CB 2.573 44.632 42.059 -0.000 0.000 1.296 21 L HN 0.083 nan 8.230 nan 0.000 0.405 22 I N 3.671 124.251 120.570 0.017 0.000 2.439 22 I HA 0.572 4.744 4.170 0.005 0.000 0.285 22 I C -0.580 175.534 176.117 -0.006 0.000 1.021 22 I CA -0.553 60.754 61.300 0.012 0.000 1.091 22 I CB 1.524 39.565 38.000 0.069 0.000 1.242 22 I HN 0.522 nan 8.210 nan 0.000 0.439 23 R N 3.313 123.792 120.500 -0.035 0.000 2.734 23 R HA 0.601 4.944 4.340 0.005 0.000 0.271 23 R C -0.346 175.919 176.300 -0.058 0.000 1.021 23 R CA -0.912 55.168 56.100 -0.033 0.000 0.893 23 R CB 1.705 31.990 30.300 -0.025 0.000 1.244 23 R HN 0.698 nan 8.270 nan 0.000 0.464 24 G N -0.063 108.707 108.800 -0.050 0.000 2.532 24 G HA2 0.590 4.553 3.960 0.005 0.000 0.291 24 G HA3 0.590 4.553 3.960 0.005 0.000 0.291 24 G C -0.712 174.152 174.900 -0.060 0.000 1.349 24 G CA -0.302 44.760 45.100 -0.064 0.000 1.038 24 G HN 0.208 nan 8.290 nan 0.000 0.518 25 V N -1.986 117.889 119.914 -0.065 0.000 3.158 25 V HA 0.785 4.907 4.120 0.005 0.000 0.311 25 V C 0.210 176.298 176.094 -0.011 0.000 1.181 25 V CA -0.566 61.698 62.300 -0.060 0.000 1.054 25 V CB 1.866 33.627 31.823 -0.104 0.000 1.085 25 V HN 0.942 nan 8.190 nan 0.000 0.446 26 T N -0.798 113.765 114.554 0.016 0.000 2.693 26 T HA 0.622 4.975 4.350 0.005 0.000 0.278 26 T C -2.059 172.742 174.700 0.169 0.000 0.994 26 T CA -0.307 61.845 62.100 0.088 0.000 1.033 26 T CB 1.527 70.432 68.868 0.061 0.000 1.342 26 T HN 0.569 nan 8.240 nan 0.000 0.538 27 Y N 2.387 122.724 120.300 0.062 0.000 2.393 27 Y HA 0.554 5.108 4.550 0.006 0.000 0.341 27 Y C 0.053 175.967 175.900 0.022 0.000 0.988 27 Y CA -1.113 57.030 58.100 0.071 0.000 1.078 27 Y CB 0.974 39.480 38.460 0.077 0.000 1.203 27 Y HN 0.472 nan 8.280 nan 0.000 0.453 28 K N 4.313 124.303 120.400 -0.683 0.000 2.126 28 K HA 0.200 4.523 4.320 0.005 0.000 0.257 28 K C -0.880 175.316 176.600 -0.674 0.000 1.007 28 K CA -0.721 55.215 56.287 -0.585 0.000 0.928 28 K CB 0.828 33.068 32.500 -0.433 0.000 1.013 28 K HN 0.732 nan 8.250 nan 0.000 0.473 29 K N 1.564 121.663 120.400 -0.502 0.000 2.338 29 K HA -0.048 4.275 4.320 0.005 0.000 0.290 29 K C 0.866 177.392 176.600 -0.124 0.000 1.069 29 K CA 0.138 56.303 56.287 -0.203 0.000 0.941 29 K CB 0.402 32.861 32.500 -0.068 0.000 1.023 29 K HN 0.733 nan 8.250 nan 0.000 0.477 30 E N 3.293 123.493 120.200 0.000 0.000 2.150 30 E HA -0.266 4.087 4.350 0.005 0.000 0.193 30 E C 1.552 178.210 176.600 0.097 0.000 0.985 30 E CA 1.126 57.566 56.400 0.066 0.000 0.814 30 E CB 0.226 30.044 29.700 0.197 0.000 0.752 30 E HN 0.773 nan 8.360 nan 0.000 0.466 31 Q N 0.471 120.334 119.800 0.104 0.000 2.096 31 Q HA -0.093 4.250 4.340 0.005 0.000 0.204 31 Q C 0.293 176.353 176.000 0.099 0.000 0.982 31 Q CA 1.010 56.867 55.803 0.091 0.000 0.850 31 Q CB -0.175 28.611 28.738 0.081 0.000 0.901 31 Q HN 0.237 nan 8.270 nan 0.000 0.422 32 A N 0.871 123.793 122.820 0.172 0.000 2.488 32 A HA 0.056 4.379 4.320 0.005 0.000 0.249 32 A C 0.843 178.467 177.584 0.067 0.000 1.083 32 A CA -0.088 52.023 52.037 0.123 0.000 0.768 32 A CB 0.100 19.186 19.000 0.143 0.000 1.017 32 A HN 0.638 nan 8.150 nan 0.000 0.496 33 I N 2.396 122.948 120.570 -0.029 0.000 2.353 33 I HA -0.226 3.947 4.170 0.005 0.000 0.248 33 I C 1.916 177.972 176.117 -0.102 0.000 1.119 33 I CA 1.588 62.863 61.300 -0.043 0.000 1.417 33 I CB -0.155 37.818 38.000 -0.045 0.000 1.078 33 I HN 0.895 nan 8.210 nan 0.000 0.421 34 N N -0.373 118.194 118.700 -0.222 0.000 2.149 34 N HA -0.245 4.498 4.740 0.005 0.000 0.188 34 N C 1.652 176.972 175.510 -0.315 0.000 1.019 34 N CA 1.359 54.233 53.050 -0.293 0.000 0.857 34 N CB -0.202 38.038 38.487 -0.412 0.000 0.997 34 N HN 0.338 nan 8.380 nan 0.000 0.426 35 Y N 1.067 121.283 120.300 -0.140 0.000 2.145 35 Y HA -0.112 4.440 4.550 0.004 0.000 0.286 35 Y C 2.219 177.961 175.900 -0.263 0.000 1.145 35 Y CA 0.766 58.724 58.100 -0.237 0.000 1.148 35 Y CB -0.377 37.933 38.460 -0.250 0.000 0.981 35 Y HN 0.064 nan 8.280 nan 0.000 0.507 36 L N 0.161 121.374 121.223 -0.016 0.000 2.131 36 L HA -0.070 4.273 4.340 0.005 0.000 0.206 36 L C 1.052 177.896 176.870 -0.042 0.000 1.087 36 L CA 0.856 55.674 54.840 -0.037 0.000 0.767 36 L CB -1.226 40.835 42.059 0.003 0.000 0.917 36 L HN 0.133 nan 8.230 nan 0.000 0.441 37 K N 1.429 121.798 120.400 -0.050 0.000 2.530 37 K HA -0.140 4.183 4.320 0.005 0.000 0.280 37 K C -0.425 176.156 176.600 -0.033 0.000 1.004 37 K CA 0.204 56.466 56.287 -0.041 0.000 1.071 37 K CB 0.160 32.627 32.500 -0.055 0.000 0.876 37 K HN 0.122 nan 8.250 nan 0.000 0.487 38 D N 2.632 123.025 120.400 -0.011 0.000 3.003 38 D HA -0.220 4.423 4.640 0.005 0.000 0.223 38 D C -0.982 175.332 176.300 0.023 0.000 1.204 38 D CA 1.296 55.300 54.000 0.007 0.000 0.828 38 D CB -0.613 40.190 40.800 0.004 0.000 0.918 38 D HN 0.610 nan 8.370 nan 0.000 0.401 39 D N -0.750 119.668 120.400 0.030 0.000 2.233 39 D HA 0.248 4.890 4.640 0.005 0.000 0.240 39 D C 0.605 176.964 176.300 0.099 0.000 1.074 39 D CA -0.668 53.366 54.000 0.056 0.000 0.838 39 D CB 0.638 41.460 40.800 0.036 0.000 1.124 39 D HN 0.152 nan 8.370 nan 0.000 0.475 40 Y N 3.916 124.234 120.300 0.030 0.000 2.220 40 Y HA 0.171 4.724 4.550 0.005 0.000 0.291 40 Y C 0.288 176.232 175.900 0.075 0.000 1.129 40 Y CA 0.805 58.932 58.100 0.045 0.000 1.161 40 Y CB 0.262 38.745 38.460 0.037 0.000 0.997 40 Y HN 0.438 nan 8.280 nan 0.000 0.522 41 L N 4.117 125.449 121.223 0.182 0.000 2.257 41 L HA 0.376 4.719 4.340 0.005 0.000 0.290 41 L C -2.412 174.542 176.870 0.141 0.000 1.044 41 L CA -2.408 52.530 54.840 0.164 0.000 0.810 41 L CB 0.914 43.153 42.059 0.300 0.000 1.193 41 L HN -0.030 nan 8.230 nan 0.000 0.425 42 P HA -0.046 nan 4.420 nan 0.000 0.264 42 P C -1.028 176.325 177.300 0.088 0.000 1.183 42 P CA -0.088 63.061 63.100 0.081 0.000 0.763 42 P CB 1.018 32.772 31.700 0.090 0.000 0.807 43 L N 5.289 126.574 121.223 0.103 0.000 2.322 43 L HA 0.577 4.920 4.340 0.005 0.000 0.281 43 L C -0.242 176.632 176.870 0.007 0.000 1.014 43 L CA -0.960 53.907 54.840 0.045 0.000 0.815 43 L CB 1.041 43.200 42.059 0.167 0.000 1.247 43 L HN 0.344 nan 8.230 nan 0.000 0.421 44 I N 1.743 122.239 120.570 -0.122 0.000 2.603 44 I HA 0.699 4.872 4.170 0.005 0.000 0.300 44 I C -0.475 175.579 176.117 -0.104 0.000 1.017 44 I CA -0.837 60.377 61.300 -0.142 0.000 1.098 44 I CB 1.822 39.559 38.000 -0.439 0.000 1.279 44 I HN 0.523 nan 8.210 nan 0.000 0.437 45 R N 3.044 123.575 120.500 0.052 0.000 2.875 45 R HA 0.606 4.949 4.340 0.005 0.000 0.251 45 R C 0.906 177.670 176.300 0.774 0.000 1.123 45 R CA -0.298 55.950 56.100 0.245 0.000 1.064 45 R CB 1.708 31.984 30.300 -0.041 0.000 1.205 45 R HN 0.910 nan 8.270 nan 0.000 0.503 46 A N 1.320 124.799 122.820 1.099 0.000 1.940 46 A HA -0.222 4.101 4.320 0.005 0.000 0.219 46 A C 1.614 179.505 177.584 0.512 0.000 1.176 46 A CA 1.980 54.556 52.037 0.899 0.000 0.631 46 A CB -0.765 18.549 19.000 0.525 0.000 0.814 46 A HN 0.851 nan 8.150 nan 0.000 0.446 47 N N 0.447 119.358 118.700 0.352 0.000 2.205 47 N HA -0.231 4.512 4.740 0.005 0.000 0.186 47 N C 1.204 176.875 175.510 0.269 0.000 1.015 47 N CA 1.825 55.013 53.050 0.229 0.000 0.862 47 N CB -0.757 37.818 38.487 0.148 0.000 0.986 47 N HN 0.540 nan 8.380 nan 0.000 0.429 48 N N 1.228 120.159 118.700 0.384 0.000 2.069 48 N HA -0.024 4.719 4.740 0.005 0.000 0.191 48 N C 1.967 177.748 175.510 0.452 0.000 1.031 48 N CA 1.408 54.712 53.050 0.423 0.000 0.852 48 N CB -0.210 38.684 38.487 0.680 0.000 1.018 48 N HN 0.278 nan 8.380 nan 0.000 0.423 49 I N 0.512 121.389 120.570 0.513 0.000 2.226 49 I HA -0.287 3.886 4.170 0.005 0.000 0.245 49 I C 2.515 178.744 176.117 0.188 0.000 1.100 49 I CA 1.036 62.541 61.300 0.341 0.000 1.374 49 I CB -0.275 37.828 38.000 0.172 0.000 1.057 49 I HN 0.280 nan 8.210 nan 0.000 0.413 50 Q N 1.037 120.927 119.800 0.150 0.000 2.124 50 Q HA -0.158 4.184 4.340 0.005 0.000 0.202 50 Q C 0.146 176.195 176.000 0.082 0.000 0.977 50 Q CA 1.202 57.058 55.803 0.088 0.000 0.850 50 Q CB 0.154 28.938 28.738 0.075 0.000 0.901 50 Q HN 0.393 nan 8.270 nan 0.000 0.429 51 N N 0.968 119.727 118.700 0.098 0.000 2.469 51 N HA 0.285 5.028 4.740 0.005 0.000 0.239 51 N C -0.240 175.298 175.510 0.047 0.000 1.053 51 N CA 0.933 54.018 53.050 0.059 0.000 0.937 51 N CB 0.758 39.271 38.487 0.042 0.000 1.163 51 N HN 0.488 nan 8.380 nan 0.000 0.509 52 G N 1.255 110.079 108.800 0.039 0.000 2.697 52 G HA2 -0.300 3.663 3.960 0.005 0.000 0.240 52 G HA3 -0.300 3.663 3.960 0.005 0.000 0.240 52 G C -0.144 174.794 174.900 0.063 0.000 1.346 52 G CA -0.467 44.651 45.100 0.031 0.000 0.887 52 G HN 0.639 nan 8.290 nan 0.000 0.569 53 K N -1.074 119.365 120.400 0.065 0.000 2.180 53 K HA 0.458 4.781 4.320 0.005 0.000 0.251 53 K C -0.105 176.577 176.600 0.136 0.000 1.014 53 K CA -0.483 55.882 56.287 0.130 0.000 0.913 53 K CB 0.283 32.873 32.500 0.150 0.000 1.008 53 K HN 0.442 nan 8.250 nan 0.000 0.490 54 F N 3.636 123.655 119.950 0.116 0.000 2.499 54 F HA 0.075 4.604 4.527 0.004 0.000 0.353 54 F C 0.586 176.441 175.800 0.090 0.000 1.196 54 F CA -0.126 57.927 58.000 0.089 0.000 1.244 54 F CB 0.228 39.268 39.000 0.067 0.000 1.577 54 F HN 0.670 nan 8.300 nan 0.000 0.614 55 D N 1.298 121.519 120.400 -0.298 0.000 2.262 55 D HA -0.015 4.627 4.640 0.005 0.000 0.212 55 D C 0.777 176.803 176.300 -0.457 0.000 0.964 55 D CA 1.004 54.874 54.000 -0.217 0.000 0.875 55 D CB 0.448 41.176 40.800 -0.120 0.000 0.996 55 D HN 0.428 nan 8.370 nan 0.000 0.497 56 T N -2.552 111.543 114.554 -0.765 0.000 2.918 56 T HA 0.551 4.904 4.350 0.005 0.000 0.286 56 T C -0.194 174.110 174.700 -0.659 0.000 1.026 56 T CA -0.765 61.024 62.100 -0.519 0.000 1.031 56 T CB 2.052 70.749 68.868 -0.285 0.000 1.046 56 T HN -0.126 nan 8.240 nan 0.000 0.479 57 T N 0.920 115.384 114.554 -0.150 0.000 2.812 57 T HA 0.315 4.668 4.350 0.005 0.000 0.282 57 T C 0.889 175.623 174.700 0.057 0.000 0.990 57 T CA -0.585 61.587 62.100 0.119 0.000 0.960 57 T CB 0.988 69.998 68.868 0.236 0.000 0.948 57 T HN 0.785 nan 8.240 nan 0.000 0.438 58 D N 5.155 125.602 120.400 0.079 0.000 2.103 58 D HA -0.010 4.633 4.640 0.005 0.000 0.199 58 D C 0.759 177.089 176.300 0.049 0.000 0.978 58 D CA 0.837 54.867 54.000 0.049 0.000 0.829 58 D CB 0.062 40.895 40.800 0.055 0.000 0.981 58 D HN 0.438 nan 8.370 nan 0.000 0.464 59 L N -0.070 121.192 121.223 0.066 0.000 2.304 59 L HA 0.522 4.865 4.340 0.005 0.000 0.268 59 L C -0.468 176.452 176.870 0.082 0.000 1.010 59 L CA -1.233 53.645 54.840 0.063 0.000 0.813 59 L CB 2.530 44.625 42.059 0.061 0.000 1.315 59 L HN -0.206 nan 8.230 nan 0.000 0.445 60 V N 0.807 120.774 119.914 0.089 0.000 2.656 60 V HA 0.426 4.549 4.120 0.005 0.000 0.307 60 V C -1.202 174.988 176.094 0.160 0.000 1.051 60 V CA -0.568 61.794 62.300 0.103 0.000 0.893 60 V CB 1.970 33.827 31.823 0.057 0.000 0.999 60 V HN 0.472 nan 8.190 nan 0.000 0.426 61 F N 4.621 124.582 119.950 0.018 0.000 2.539 61 F HA 0.738 5.267 4.527 0.004 0.000 0.328 61 F C -0.421 175.409 175.800 0.049 0.000 1.148 61 F CA -0.548 57.465 58.000 0.021 0.000 0.940 61 F CB 1.532 40.532 39.000 -0.000 0.000 1.194 61 F HN 0.312 nan 8.300 nan 0.000 0.438 62 V N 8.241 127.876 119.914 -0.466 0.000 2.834 62 V HA 0.202 4.324 4.120 0.005 0.000 0.301 62 V C -1.632 174.275 176.094 -0.312 0.000 1.066 62 V CA -1.167 60.984 62.300 -0.249 0.000 1.052 62 V CB 1.201 32.919 31.823 -0.176 0.000 1.021 62 V HN 0.675 nan 8.190 nan 0.000 0.480 63 P HA -0.107 nan 4.420 nan 0.000 0.220 63 P C 1.552 178.857 177.300 0.010 0.000 1.148 63 P CA 1.007 64.143 63.100 0.060 0.000 0.803 63 P CB 0.205 31.950 31.700 0.075 0.000 0.782 64 K N -0.027 120.344 120.400 -0.049 0.000 2.057 64 K HA -0.175 4.148 4.320 0.005 0.000 0.207 64 K C 2.007 178.653 176.600 0.077 0.000 1.049 64 K CA 1.523 57.801 56.287 -0.015 0.000 0.931 64 K CB -0.496 31.948 32.500 -0.092 0.000 0.714 64 K HN 0.020 nan 8.250 nan 0.000 0.440 65 N N 0.074 118.746 118.700 -0.047 0.000 2.166 65 N HA -0.179 4.564 4.740 0.005 0.000 0.186 65 N C 1.929 177.437 175.510 -0.003 0.000 1.019 65 N CA 0.663 53.643 53.050 -0.116 0.000 0.856 65 N CB 0.006 37.848 38.487 -1.074 0.000 0.993 65 N HN 0.118 nan 8.380 nan 0.000 0.426 66 L N 0.862 122.177 121.223 0.155 0.000 2.046 66 L HA -0.105 4.237 4.340 0.005 0.000 0.208 66 L C 2.044 179.071 176.870 0.262 0.000 1.077 66 L CA 1.316 56.514 54.840 0.595 0.000 0.747 66 L CB -0.530 41.831 42.059 0.503 0.000 0.896 66 L HN -0.005 nan 8.230 nan 0.000 0.432 67 V N -0.538 119.473 119.914 0.160 0.000 2.295 67 V HA -0.250 3.873 4.120 0.005 0.000 0.246 67 V C 1.367 177.523 176.094 0.103 0.000 1.049 67 V CA 1.655 64.019 62.300 0.107 0.000 1.024 67 V CB -0.717 31.152 31.823 0.078 0.000 0.648 67 V HN 0.374 nan 8.190 nan 0.000 0.447 68 K N 1.141 121.617 120.400 0.128 0.000 2.333 68 K HA 0.426 4.749 4.320 0.005 0.000 0.241 68 K C -0.115 176.492 176.600 0.011 0.000 1.193 68 K CA 0.159 56.498 56.287 0.087 0.000 1.142 68 K CB 0.125 32.729 32.500 0.172 0.000 1.731 68 K HN 0.446 nan 8.250 nan 0.000 0.344 69 E N -0.176 120.049 120.200 0.041 0.000 2.374 69 E HA -0.038 4.315 4.350 0.005 0.000 0.281 69 E C -0.422 176.196 176.600 0.030 0.000 1.170 69 E CA -0.181 56.234 56.400 0.025 0.000 0.919 69 E CB 1.002 30.745 29.700 0.073 0.000 1.218 69 E HN 0.136 nan 8.360 nan 0.000 0.425 70 S N 1.447 117.153 115.700 0.010 0.000 2.453 70 S HA -0.097 4.375 4.470 0.005 0.000 0.231 70 S C 0.619 175.206 174.600 -0.023 0.000 1.005 70 S CA 0.859 59.059 58.200 0.001 0.000 0.949 70 S CB -0.003 63.199 63.200 0.003 0.000 0.774 70 S HN 0.412 nan 8.310 nan 0.000 0.510 71 Q N 1.653 121.421 119.800 -0.053 0.000 2.315 71 Q HA 0.067 4.410 4.340 0.005 0.000 0.289 71 Q C -0.237 175.705 176.000 -0.097 0.000 1.044 71 Q CA 0.340 56.059 55.803 -0.140 0.000 0.920 71 Q CB 0.372 28.900 28.738 -0.351 0.000 1.214 71 Q HN 0.554 nan 8.270 nan 0.000 0.392 72 K N 2.623 122.964 120.400 -0.098 0.000 2.378 72 K HA 0.560 4.883 4.320 0.005 0.000 0.244 72 K C -0.933 175.637 176.600 -0.050 0.000 1.039 72 K CA -0.947 55.311 56.287 -0.047 0.000 0.863 72 K CB 0.960 33.444 32.500 -0.026 0.000 1.326 72 K HN 0.492 nan 8.250 nan 0.000 0.460 73 I N 1.732 122.305 120.570 0.004 0.000 2.325 73 I HA 0.103 4.276 4.170 0.005 0.000 0.291 73 I C 0.085 176.261 176.117 0.099 0.000 1.019 73 I CA -0.419 60.913 61.300 0.053 0.000 1.302 73 I CB 1.629 39.674 38.000 0.075 0.000 1.401 73 I HN 0.630 nan 8.210 nan 0.000 0.485 74 S N 8.106 123.850 115.700 0.074 0.000 2.610 74 S HA 0.518 4.991 4.470 0.005 0.000 0.273 74 S C -2.362 172.302 174.600 0.106 0.000 1.274 74 S CA -1.446 56.775 58.200 0.035 0.000 1.023 74 S CB 1.067 64.206 63.200 -0.101 0.000 0.962 74 S HN 0.323 nan 8.310 nan 0.000 0.523 75 P HA 0.280 nan 4.420 nan 0.000 0.278 75 P C -0.712 176.140 177.300 -0.746 0.000 1.258 75 P CA -0.504 62.351 63.100 -0.408 0.000 0.811 75 P CB 0.455 32.150 31.700 -0.008 0.000 1.063 76 E N -0.026 119.505 120.200 -1.114 0.000 2.392 76 E HA 0.047 4.400 4.350 0.005 0.000 0.256 76 E C -0.320 176.014 176.600 -0.442 0.000 1.145 76 E CA -0.202 55.798 56.400 -0.668 0.000 0.929 76 E CB -0.154 29.242 29.700 -0.506 0.000 0.998 76 E HN 0.388 nan 8.360 nan 0.000 0.442 77 D N 0.651 120.753 120.400 -0.496 0.000 2.689 77 D HA -0.206 4.436 4.640 0.005 0.000 0.237 77 D C -0.941 175.037 176.300 -0.537 0.000 1.148 77 D CA 0.898 54.547 54.000 -0.586 0.000 0.656 77 D CB -1.118 39.694 40.800 0.021 0.000 1.050 77 D HN 0.302 nan 8.370 nan 0.000 0.426 78 I N -0.685 119.489 120.570 -0.659 0.000 2.646 78 I HA 0.365 4.538 4.170 0.005 0.000 0.299 78 I C -0.040 175.911 176.117 -0.277 0.000 1.036 78 I CA -0.977 60.128 61.300 -0.325 0.000 1.074 78 I CB 1.698 39.550 38.000 -0.246 0.000 1.258 78 I HN -0.241 nan 8.210 nan 0.000 0.430 79 V N 7.503 127.365 119.914 -0.087 0.000 2.732 79 V HA 0.377 4.500 4.120 0.005 0.000 0.297 79 V C 0.032 176.080 176.094 -0.077 0.000 1.060 79 V CA -0.221 62.062 62.300 -0.029 0.000 1.038 79 V CB 1.496 33.333 31.823 0.023 0.000 1.003 79 V HN 0.529 nan 8.190 nan 0.000 0.481 80 I N 2.448 122.978 120.570 -0.067 0.000 2.730 80 I HA 0.831 5.004 4.170 0.005 0.000 0.298 80 I C -0.363 175.675 176.117 -0.131 0.000 1.089 80 I CA -0.533 60.724 61.300 -0.073 0.000 1.041 80 I CB 1.995 40.002 38.000 0.011 0.000 1.235 80 I HN 0.748 nan 8.210 nan 0.000 0.423 81 A N 7.255 129.937 122.820 -0.230 0.000 2.454 81 A HA 0.821 5.144 4.320 0.005 0.000 0.302 81 A C -0.909 176.355 177.584 -0.534 0.000 1.079 81 A CA -0.760 51.083 52.037 -0.324 0.000 0.731 81 A CB 1.760 20.560 19.000 -0.333 0.000 1.299 81 A HN 0.730 nan 8.150 nan 0.000 0.413 82 M N 1.358 120.641 119.600 -0.529 0.000 2.114 82 M HA 0.494 4.977 4.480 0.005 0.000 0.332 82 M C 0.232 176.331 176.300 -0.337 0.000 1.014 82 M CA -0.420 54.486 55.300 -0.657 0.000 0.956 82 M CB 1.657 33.889 32.600 -0.614 0.000 1.551 82 M HN 0.562 nan 8.290 nan 0.000 0.427 83 S N 2.655 118.181 115.700 -0.290 0.000 2.338 83 S HA -0.035 4.437 4.470 0.005 0.000 0.218 83 S C 0.959 175.509 174.600 -0.084 0.000 1.032 83 S CA 1.362 59.472 58.200 -0.150 0.000 0.999 83 S CB 0.097 63.225 63.200 -0.120 0.000 0.905 83 S HN 0.870 nan 8.310 nan 0.000 0.439 84 S N -0.383 115.281 115.700 -0.060 0.000 2.632 84 S HA 0.534 5.007 4.470 0.005 0.000 0.271 84 S C -0.013 174.586 174.600 -0.001 0.000 1.260 84 S CA 0.322 58.522 58.200 -0.000 0.000 1.010 84 S CB 0.526 63.761 63.200 0.058 0.000 0.965 84 S HN 1.383 nan 8.310 nan 0.000 0.534 85 G N 1.450 110.258 108.800 0.012 0.000 3.405 85 G HA2 0.217 4.180 3.960 0.005 0.000 0.676 85 G HA3 0.217 4.180 3.960 0.005 0.000 0.676 85 G C -0.324 174.579 174.900 0.004 0.000 1.039 85 G CA 0.015 45.124 45.100 0.015 0.000 0.855 85 G HN 1.229 nan 8.290 nan 0.000 0.443 86 S N 0.783 116.489 115.700 0.009 0.000 2.653 86 S HA 0.433 4.906 4.470 0.005 0.000 0.264 86 S C -0.341 174.266 174.600 0.011 0.000 1.070 86 S CA -0.169 58.037 58.200 0.011 0.000 0.885 86 S CB 0.392 63.599 63.200 0.013 0.000 1.157 86 S HN 0.913 nan 8.310 nan 0.000 0.479 87 K N 2.360 122.768 120.400 0.012 0.000 2.737 87 K HA 0.247 4.570 4.320 0.005 0.000 0.251 87 K C 0.860 177.464 176.600 0.007 0.000 1.280 87 K CA 0.592 56.885 56.287 0.009 0.000 1.219 87 K CB -0.234 32.272 32.500 0.009 0.000 1.587 87 K HN 0.917 nan 8.250 nan 0.000 0.279 88 S N -1.551 114.154 115.700 0.007 0.000 2.450 88 S HA -0.202 4.271 4.470 0.005 0.000 0.248 88 S C 0.432 175.036 174.600 0.007 0.000 1.240 88 S CA 1.172 59.376 58.200 0.006 0.000 1.532 88 S CB -1.303 61.898 63.200 0.003 0.000 1.941 88 S HN 0.446 nan 8.310 nan 0.000 0.623 89 V N 0.099 120.019 119.914 0.010 0.000 5.715 89 V HA 0.331 4.453 4.120 0.005 0.000 0.855 89 V C 0.770 176.880 176.094 0.027 0.000 2.404 89 V CA 0.217 62.526 62.300 0.014 0.000 4.347 89 V CB 0.371 32.196 31.823 0.004 0.000 0.437 89 V HN 0.430 nan 8.190 nan 0.000 0.642 90 V N 0.873 120.813 119.914 0.042 0.000 2.278 90 V HA 0.621 4.743 4.120 0.005 0.000 0.238 90 V C 1.323 177.509 176.094 0.154 0.000 1.039 90 V CA 1.611 63.963 62.300 0.087 0.000 1.017 90 V CB -0.386 31.483 31.823 0.077 0.000 0.657 90 V HN 1.470 nan 8.190 nan 0.000 0.462 91 G N 0.758 109.607 108.800 0.082 0.000 2.911 91 G HA2 -0.026 3.937 3.960 0.005 0.000 0.686 91 G HA3 -0.026 3.937 3.960 0.005 0.000 0.686 91 G C -0.985 173.919 174.900 0.007 0.000 1.136 91 G CA -0.189 44.938 45.100 0.044 0.000 0.764 91 G HN 0.517 nan 8.290 nan 0.000 0.626 92 K N 0.105 120.457 120.400 -0.080 0.000 2.166 92 K HA 0.891 5.213 4.320 0.005 0.000 0.245 92 K C 0.185 176.713 176.600 -0.119 0.000 0.967 92 K CA -0.094 56.143 56.287 -0.084 0.000 0.863 92 K CB 1.906 34.351 32.500 -0.091 0.000 1.107 92 K HN 1.096 nan 8.250 nan 0.000 0.436 93 S N 0.599 116.248 115.700 -0.084 0.000 2.595 93 S HA 0.925 5.397 4.470 0.005 0.000 0.281 93 S C -1.809 172.778 174.600 -0.021 0.000 1.117 93 S CA -0.101 58.051 58.200 -0.080 0.000 0.873 93 S CB 1.234 64.379 63.200 -0.092 0.000 1.108 93 S HN 0.851 nan 8.310 nan 0.000 0.477 94 A N 1.584 124.411 122.820 0.012 0.000 2.586 94 A HA 0.695 5.018 4.320 0.005 0.000 0.290 94 A C -1.836 175.810 177.584 0.103 0.000 1.086 94 A CA -0.562 51.526 52.037 0.085 0.000 0.665 94 A CB 1.039 20.138 19.000 0.165 0.000 1.279 94 A HN 0.982 nan 8.150 nan 0.000 0.423 95 H N 0.331 119.417 119.070 0.027 0.000 2.572 95 H HA 0.634 5.192 4.556 0.004 0.000 0.359 95 H C -0.470 174.859 175.328 0.002 0.000 1.134 95 H CA -0.188 55.836 56.048 -0.039 0.000 1.187 95 H CB 1.589 31.288 29.762 -0.105 0.000 1.597 95 H HN 0.668 nan 8.280 nan 0.000 0.524 96 Q N 3.443 123.022 119.800 -0.368 0.000 2.381 96 Q HA 0.240 4.583 4.340 0.005 0.000 0.263 96 Q C -0.450 175.430 176.000 -0.200 0.000 1.030 96 Q CA -0.729 55.001 55.803 -0.123 0.000 0.772 96 Q CB 1.177 29.809 28.738 -0.177 0.000 1.232 96 Q HN 0.803 nan 8.270 nan 0.000 0.476 97 H N 1.895 121.006 119.070 0.068 0.000 2.363 97 H HA 0.093 4.651 4.556 0.004 0.000 0.301 97 H C 0.496 175.836 175.328 0.020 0.000 1.074 97 H CA 0.757 56.845 56.048 0.067 0.000 1.354 97 H CB 0.279 30.104 29.762 0.105 0.000 1.397 97 H HN 0.458 nan 8.280 nan 0.000 0.516 98 L N 2.478 123.813 121.223 0.186 0.000 2.479 98 L HA 0.072 4.415 4.340 0.005 0.000 0.270 98 L C -1.597 175.308 176.870 0.059 0.000 1.236 98 L CA -1.899 53.018 54.840 0.128 0.000 0.823 98 L CB 0.156 42.305 42.059 0.150 0.000 1.098 98 L HN 0.157 nan 8.230 nan 0.000 0.500 99 P HA -0.129 nan 4.420 nan 0.000 0.270 99 P C -0.577 176.788 177.300 0.108 0.000 1.221 99 P CA -0.072 63.110 63.100 0.137 0.000 0.788 99 P CB 0.172 32.012 31.700 0.234 0.000 0.904 100 F N -0.214 119.752 119.950 0.027 0.000 2.604 100 F HA -0.006 4.524 4.527 0.004 0.000 0.390 100 F C 1.581 177.375 175.800 -0.010 0.000 1.053 100 F CA 1.182 59.179 58.000 -0.005 0.000 1.256 100 F CB -0.392 38.612 39.000 0.007 0.000 0.996 100 F HN 0.373 nan 8.300 nan 0.000 0.564 101 E N 1.916 122.146 120.200 0.050 0.000 2.423 101 E HA 0.678 5.030 4.350 0.005 0.000 0.269 101 E C -1.444 175.093 176.600 -0.106 0.000 0.948 101 E CA -0.751 55.631 56.400 -0.030 0.000 0.802 101 E CB 1.941 31.560 29.700 -0.134 0.000 1.339 101 E HN 0.669 nan 8.360 nan 0.000 0.445 102 C N 0.181 119.375 119.300 -0.176 0.000 2.822 102 C HA 0.863 5.325 4.460 0.005 0.000 0.341 102 C C -0.036 174.733 174.990 -0.368 0.000 1.301 102 C CA -0.382 58.472 59.018 -0.273 0.000 1.706 102 C CB 1.557 29.063 27.740 -0.390 0.000 2.178 102 C HN 0.676 nan 8.230 nan 0.000 0.481 103 S N -1.099 114.371 115.700 -0.383 0.000 2.819 103 S HA 0.865 5.337 4.470 0.005 0.000 0.299 103 S C -1.295 173.182 174.600 -0.205 0.000 1.192 103 S CA -0.433 57.526 58.200 -0.401 0.000 0.847 103 S CB 0.869 63.699 63.200 -0.618 0.000 1.224 103 S HN 0.720 nan 8.310 nan 0.000 0.537 104 F N -0.301 119.520 119.950 -0.215 0.000 2.629 104 F HA 0.828 5.358 4.527 0.005 0.000 0.386 104 F C 1.454 177.298 175.800 0.074 0.000 1.135 104 F CA -0.179 57.806 58.000 -0.025 0.000 1.116 104 F CB -0.263 38.800 39.000 0.105 0.000 1.426 104 F HN 0.587 nan 8.300 nan 0.000 0.501 105 G N -0.232 108.633 108.800 0.108 0.000 2.442 105 G HA2 -0.093 3.870 3.960 0.005 0.000 0.219 105 G HA3 -0.093 3.870 3.960 0.005 0.000 0.219 105 G C 1.437 176.198 174.900 -0.232 0.000 1.141 105 G CA 1.050 46.144 45.100 -0.009 0.000 0.763 105 G HN 0.954 nan 8.290 nan 0.000 0.554 106 A N 0.306 122.783 122.820 -0.570 0.000 1.902 106 A HA 0.230 4.553 4.320 0.005 0.000 0.217 106 A C 0.894 178.192 177.584 -0.477 0.000 1.181 106 A CA 0.354 52.121 52.037 -0.450 0.000 0.623 106 A CB -0.438 18.363 19.000 -0.332 0.000 0.818 106 A HN 0.193 nan 8.150 nan 0.000 0.443 107 F N -1.189 118.269 119.950 -0.820 0.000 2.459 107 F HA 0.360 4.889 4.527 0.004 0.000 0.346 107 F C 0.693 176.281 175.800 -0.353 0.000 1.128 107 F CA -0.556 57.149 58.000 -0.492 0.000 1.268 107 F CB 0.587 39.314 39.000 -0.454 0.000 1.161 107 F HN 0.117 nan 8.300 nan 0.000 0.583 108 C N 3.625 122.830 119.300 -0.158 0.000 2.344 108 C HA 0.759 5.222 4.460 0.005 0.000 0.326 108 C C 0.365 175.264 174.990 -0.152 0.000 1.201 108 C CA -0.564 58.352 59.018 -0.171 0.000 1.410 108 C CB -0.553 27.035 27.740 -0.254 0.000 2.070 108 C HN 0.997 nan 8.230 nan 0.000 0.445 109 G N 3.668 112.401 108.800 -0.112 0.000 2.432 109 G HA2 0.514 4.477 3.960 0.005 0.000 0.257 109 G HA3 0.514 4.477 3.960 0.005 0.000 0.257 109 G C -0.828 174.009 174.900 -0.104 0.000 1.238 109 G CA -0.074 44.964 45.100 -0.103 0.000 0.838 109 G HN 1.174 nan 8.290 nan 0.000 0.547 110 V N 3.593 123.452 119.914 -0.092 0.000 2.760 110 V HA 0.675 4.798 4.120 0.005 0.000 0.309 110 V C -0.802 175.274 176.094 -0.031 0.000 1.077 110 V CA -0.902 61.362 62.300 -0.059 0.000 0.910 110 V CB 1.746 33.535 31.823 -0.056 0.000 1.008 110 V HN 0.622 nan 8.190 nan 0.000 0.424 111 L N 7.166 128.383 121.223 -0.010 0.000 2.362 111 L HA 0.701 5.043 4.340 0.005 0.000 0.275 111 L C -0.264 176.609 176.870 0.004 0.000 0.998 111 L CA -0.921 53.915 54.840 -0.007 0.000 0.820 111 L CB 1.983 44.037 42.059 -0.008 0.000 1.270 111 L HN 0.688 nan 8.230 nan 0.000 0.415 112 R N 2.269 122.772 120.500 0.004 0.000 2.404 112 R HA 0.582 4.925 4.340 0.005 0.000 0.291 112 R C -2.905 173.371 176.300 -0.040 0.000 1.025 112 R CA -2.104 53.989 56.100 -0.011 0.000 0.991 112 R CB 0.333 30.629 30.300 -0.007 0.000 1.053 112 R HN 0.169 nan 8.270 nan 0.000 0.479 113 P HA 0.088 nan 4.420 nan 0.000 0.272 113 P C -0.621 176.611 177.300 -0.114 0.000 1.223 113 P CA -0.133 62.923 63.100 -0.074 0.000 0.784 113 P CB 0.498 32.154 31.700 -0.074 0.000 0.923 114 E N 2.174 122.315 120.200 -0.098 0.000 2.366 114 E HA -0.033 4.320 4.350 0.005 0.000 0.266 114 E C 0.400 176.894 176.600 -0.177 0.000 1.015 114 E CA 0.211 56.539 56.400 -0.120 0.000 0.906 114 E CB 0.041 29.699 29.700 -0.070 0.000 0.979 114 E HN 0.342 nan 8.360 nan 0.000 0.443 115 K N 0.509 120.736 120.400 -0.289 0.000 3.596 115 K HA -0.296 4.027 4.320 0.005 0.000 0.295 115 K C 1.092 177.469 176.600 -0.371 0.000 1.230 115 K CA 0.939 57.009 56.287 -0.362 0.000 1.029 115 K CB -0.921 31.464 32.500 -0.192 0.000 1.303 115 K HN 0.422 nan 8.250 nan 0.000 0.442 116 L N 0.680 121.729 121.223 -0.290 0.000 2.023 116 L HA 0.210 4.553 4.340 0.005 0.000 0.205 116 L C 0.591 177.277 176.870 -0.306 0.000 1.073 116 L CA 1.743 56.433 54.840 -0.249 0.000 0.745 116 L CB 0.172 42.129 42.059 -0.170 0.000 0.900 116 L HN 0.311 nan 8.230 nan 0.000 0.435 117 I N -1.728 118.650 120.570 -0.320 0.000 2.722 117 I HA 0.391 4.564 4.170 0.005 0.000 0.295 117 I C -1.232 174.716 176.117 -0.282 0.000 1.161 117 I CA -0.711 60.431 61.300 -0.263 0.000 1.032 117 I CB 1.692 39.630 38.000 -0.103 0.000 1.244 117 I HN -0.116 nan 8.210 nan 0.000 0.421 118 F N 4.540 124.518 119.950 0.046 0.000 2.379 118 F HA 0.373 4.902 4.527 0.004 0.000 0.332 118 F C 1.697 177.589 175.800 0.154 0.000 1.096 118 F CA 0.143 58.203 58.000 0.099 0.000 1.105 118 F CB 1.519 40.596 39.000 0.128 0.000 1.189 118 F HN 0.510 nan 8.300 nan 0.000 0.515 119 S N 1.426 117.328 115.700 0.337 0.000 2.368 119 S HA -0.110 4.363 4.470 0.005 0.000 0.224 119 S C 2.285 177.035 174.600 0.251 0.000 1.029 119 S CA 1.293 59.648 58.200 0.258 0.000 0.988 119 S CB -0.570 62.797 63.200 0.279 0.000 0.838 119 S HN 0.961 nan 8.310 nan 0.000 0.462 120 G N 0.640 109.589 108.800 0.247 0.000 2.418 120 G HA2 -0.203 3.760 3.960 0.005 0.000 0.217 120 G HA3 -0.203 3.760 3.960 0.005 0.000 0.217 120 G C 1.238 176.336 174.900 0.330 0.000 1.158 120 G CA 0.562 45.780 45.100 0.196 0.000 0.771 120 G HN 0.482 nan 8.290 nan 0.000 0.545 121 F N 0.878 120.984 119.950 0.260 0.000 2.102 121 F HA -0.007 4.523 4.527 0.005 0.000 0.298 121 F C 2.279 178.260 175.800 0.302 0.000 1.105 121 F CA 1.229 59.395 58.000 0.277 0.000 1.239 121 F CB -0.159 39.008 39.000 0.280 0.000 0.991 121 F HN 0.120 nan 8.300 nan 0.000 0.474 122 I N 0.562 121.340 120.570 0.348 0.000 2.226 122 I HA -0.161 4.012 4.170 0.005 0.000 0.245 122 I C 2.407 178.605 176.117 0.134 0.000 1.100 122 I CA 1.597 63.038 61.300 0.235 0.000 1.374 122 I CB -1.013 37.115 38.000 0.213 0.000 1.057 122 I HN 0.165 nan 8.210 nan 0.000 0.413 123 A N -0.478 122.398 122.820 0.093 0.000 1.883 123 A HA -0.285 4.038 4.320 0.005 0.000 0.217 123 A C 2.165 179.692 177.584 -0.096 0.000 1.186 123 A CA 2.221 54.245 52.037 -0.022 0.000 0.624 123 A CB -1.263 17.690 19.000 -0.078 0.000 0.822 123 A HN 0.613 nan 8.150 nan 0.000 0.444 124 H N -2.516 116.512 119.070 -0.069 0.000 2.389 124 H HA -0.031 4.528 4.556 0.005 0.000 0.299 124 H C 1.711 176.955 175.328 -0.141 0.000 1.081 124 H CA 1.762 57.740 56.048 -0.116 0.000 1.345 124 H CB -0.278 29.391 29.762 -0.155 0.000 1.393 124 H HN 0.545 nan 8.280 nan 0.000 0.520 125 F N 0.442 120.294 119.950 -0.164 0.000 2.102 125 F HA -0.260 4.270 4.527 0.005 0.000 0.298 125 F C 2.721 178.457 175.800 -0.107 0.000 1.105 125 F CA 1.833 59.743 58.000 -0.149 0.000 1.239 125 F CB -0.457 38.464 39.000 -0.131 0.000 0.991 125 F HN 0.075 nan 8.300 nan 0.000 0.474 126 T N -0.585 113.940 114.554 -0.048 0.000 2.821 126 T HA -0.235 4.118 4.350 0.005 0.000 0.267 126 T C 2.144 176.612 174.700 -0.387 0.000 1.046 126 T CA 1.712 63.502 62.100 -0.517 0.000 1.139 126 T CB -0.368 68.192 68.868 -0.514 0.000 0.871 126 T HN 0.294 nan 8.240 nan 0.000 0.454 127 K N 1.245 121.533 120.400 -0.188 0.000 2.097 127 K HA -0.049 4.274 4.320 0.005 0.000 0.206 127 K C 0.932 177.495 176.600 -0.061 0.000 1.049 127 K CA 1.019 57.239 56.287 -0.112 0.000 0.933 127 K CB -0.294 32.143 32.500 -0.105 0.000 0.717 127 K HN 0.515 nan 8.250 nan 0.000 0.442 128 S N -0.131 115.511 115.700 -0.097 0.000 2.558 128 S HA -0.064 4.409 4.470 0.005 0.000 0.287 128 S C 0.950 175.551 174.600 0.001 0.000 1.321 128 S CA 0.102 58.247 58.200 -0.092 0.000 1.048 128 S CB 1.524 64.584 63.200 -0.233 0.000 0.844 128 S HN 0.262 nan 8.310 nan 0.000 0.512 129 S N 2.028 117.723 115.700 -0.009 0.000 2.423 129 S HA -0.055 4.417 4.470 0.005 0.000 0.231 129 S C 1.556 176.164 174.600 0.013 0.000 1.014 129 S CA 0.839 59.048 58.200 0.015 0.000 0.965 129 S CB -0.770 62.426 63.200 -0.006 0.000 0.785 129 S HN 0.712 nan 8.310 nan 0.000 0.495 130 L N 0.131 121.343 121.223 -0.018 0.000 2.083 130 L HA -0.108 4.234 4.340 0.005 0.000 0.209 130 L C 2.207 179.080 176.870 0.005 0.000 1.083 130 L CA 1.952 56.778 54.840 -0.023 0.000 0.752 130 L CB -0.513 41.511 42.059 -0.058 0.000 0.899 130 L HN 0.540 nan 8.230 nan 0.000 0.433 131 Y N 0.733 120.983 120.300 -0.083 0.000 2.181 131 Y HA -0.272 4.281 4.550 0.004 0.000 0.288 131 Y C 2.606 178.509 175.900 0.005 0.000 1.146 131 Y CA 1.494 59.581 58.100 -0.021 0.000 1.164 131 Y CB -0.135 38.320 38.460 -0.009 0.000 0.982 131 Y HN 0.104 nan 8.280 nan 0.000 0.515 132 R N 0.513 121.035 120.500 0.037 0.000 2.081 132 R HA -0.205 4.138 4.340 0.005 0.000 0.235 132 R C 2.083 178.316 176.300 -0.111 0.000 1.131 132 R CA 1.567 57.648 56.100 -0.032 0.000 0.960 132 R CB -1.685 28.641 30.300 0.045 0.000 0.856 132 R HN 0.597 nan 8.270 nan 0.000 0.436 133 N N 0.825 119.479 118.700 -0.077 0.000 2.120 133 N HA -0.176 4.567 4.740 0.005 0.000 0.188 133 N C 1.784 177.234 175.510 -0.099 0.000 1.024 133 N CA 1.009 54.018 53.050 -0.067 0.000 0.852 133 N CB 0.084 38.547 38.487 -0.040 0.000 1.003 133 N HN 0.166 nan 8.380 nan 0.000 0.424 134 K N 0.804 121.117 120.400 -0.145 0.000 2.032 134 K HA -0.112 4.210 4.320 0.005 0.000 0.209 134 K C 1.986 178.482 176.600 -0.174 0.000 1.048 134 K CA 1.230 57.428 56.287 -0.148 0.000 0.927 134 K CB -0.052 32.344 32.500 -0.174 0.000 0.712 134 K HN 0.206 nan 8.250 nan 0.000 0.441 135 I N 0.356 120.765 120.570 -0.268 0.000 2.315 135 I HA -0.234 3.939 4.170 0.005 0.000 0.248 135 I C 2.448 178.501 176.117 -0.108 0.000 1.117 135 I CA 0.995 62.174 61.300 -0.201 0.000 1.404 135 I CB -0.309 37.552 38.000 -0.233 0.000 1.071 135 I HN 0.231 nan 8.210 nan 0.000 0.419 136 S N -0.044 115.599 115.700 -0.094 0.000 2.440 136 S HA -0.210 4.263 4.470 0.005 0.000 0.238 136 S C 2.205 176.779 174.600 -0.044 0.000 1.010 136 S CA 1.667 59.834 58.200 -0.054 0.000 0.972 136 S CB -0.359 62.815 63.200 -0.043 0.000 0.774 136 S HN 0.460 nan 8.310 nan 0.000 0.501 137 S N 0.639 116.307 115.700 -0.053 0.000 2.400 137 S HA -0.032 4.440 4.470 0.005 0.000 0.232 137 S C 1.780 176.361 174.600 -0.031 0.000 1.025 137 S CA 0.937 59.114 58.200 -0.039 0.000 0.993 137 S CB -0.396 62.779 63.200 -0.041 0.000 0.808 137 S HN 0.488 nan 8.310 nan 0.000 0.478 138 L N 0.645 121.848 121.223 -0.034 0.000 2.017 138 L HA 0.077 4.420 4.340 0.005 0.000 0.208 138 L C 1.432 178.292 176.870 -0.016 0.000 1.073 138 L CA 1.775 56.601 54.840 -0.023 0.000 0.745 138 L CB -1.933 40.114 42.059 -0.019 0.000 0.894 138 L HN 0.591 nan 8.230 nan 0.000 0.432 139 S N -3.990 111.700 115.700 -0.017 0.000 4.157 139 S HA -0.066 4.407 4.470 0.005 0.000 0.649 139 S C 0.786 175.382 174.600 -0.008 0.000 0.865 139 S CA 0.295 58.487 58.200 -0.012 0.000 1.052 139 S CB -1.173 62.022 63.200 -0.009 0.000 0.343 139 S HN 0.410 nan 8.310 nan 0.000 1.409 140 A N 1.254 124.071 122.820 -0.005 0.000 1.902 140 A HA 0.459 4.781 4.320 0.005 0.000 0.217 140 A C 2.260 179.844 177.584 -0.000 0.000 1.181 140 A CA 2.197 54.233 52.037 -0.002 0.000 0.623 140 A CB -1.707 17.292 19.000 -0.001 0.000 0.818 140 A HN 2.807 nan 8.150 nan 0.000 0.443 141 G N -2.570 106.230 108.800 -0.001 0.000 2.796 141 G HA2 0.405 4.368 3.960 0.005 0.000 0.571 141 G HA3 0.405 4.368 3.960 0.005 0.000 0.571 141 G C -0.209 174.692 174.900 0.002 0.000 1.370 141 G CA -0.315 44.785 45.100 0.001 0.000 0.856 141 G HN 1.804 nan 8.290 nan 0.000 0.538 142 A N 0.102 122.924 122.820 0.003 0.000 2.331 142 A HA 0.821 5.144 4.320 0.005 0.000 0.320 142 A C 1.060 178.647 177.584 0.004 0.000 1.138 142 A CA 0.801 52.840 52.037 0.003 0.000 0.790 142 A CB 1.025 20.027 19.000 0.003 0.000 1.206 142 A HN 2.411 nan 8.150 nan 0.000 0.470 143 N N 0.354 119.056 118.700 0.005 0.000 2.927 143 N HA -0.183 4.560 4.740 0.005 0.000 0.215 143 N C -0.396 175.118 175.510 0.007 0.000 0.868 143 N CA 1.841 54.894 53.050 0.006 0.000 1.075 143 N CB -0.774 37.717 38.487 0.006 0.000 0.989 143 N HN 0.682 nan 8.380 nan 0.000 0.609 144 I N 2.451 123.025 120.570 0.007 0.000 2.460 144 I HA 0.143 4.316 4.170 0.005 0.000 0.277 144 I C -0.234 175.887 176.117 0.008 0.000 1.057 144 I CA -0.531 60.774 61.300 0.008 0.000 1.179 144 I CB 0.769 38.775 38.000 0.009 0.000 1.329 144 I HN 0.194 nan 8.210 nan 0.000 0.478 145 N N 3.739 122.443 118.700 0.008 0.000 2.920 145 N HA 0.324 5.067 4.740 0.005 0.000 0.310 145 N C -0.679 174.836 175.510 0.008 0.000 1.384 145 N CA -0.521 52.533 53.050 0.007 0.000 1.083 145 N CB 0.191 38.682 38.487 0.006 0.000 1.389 145 N HN 0.440 nan 8.380 nan 0.000 0.521 146 N N -0.552 118.153 118.700 0.009 0.000 3.204 146 N HA 0.435 5.178 4.740 0.005 0.000 0.285 146 N C -1.925 173.595 175.510 0.017 0.000 1.536 146 N CA -0.906 52.149 53.050 0.009 0.000 0.832 146 N CB 1.070 39.559 38.487 0.004 0.000 1.645 146 N HN 0.117 nan 8.380 nan 0.000 0.586 147 I N 1.075 121.658 120.570 0.022 0.000 2.312 147 I HA 0.270 4.443 4.170 0.005 0.000 0.290 147 I C -0.367 175.780 176.117 0.049 0.000 1.008 147 I CA -0.338 60.993 61.300 0.052 0.000 1.226 147 I CB 0.284 38.341 38.000 0.096 0.000 1.371 147 I HN 0.311 nan 8.210 nan 0.000 0.468 148 K N 9.582 130.016 120.400 0.056 0.000 2.322 148 K HA 0.341 4.663 4.320 0.005 0.000 0.283 148 K C -1.649 175.003 176.600 0.087 0.000 1.042 148 K CA -1.365 54.952 56.287 0.050 0.000 0.958 148 K CB 1.034 33.559 32.500 0.040 0.000 0.984 148 K HN 0.379 nan 8.250 nan 0.000 0.473 149 P HA -0.226 nan 4.420 nan 0.000 0.217 149 P C 0.753 178.136 177.300 0.138 0.000 1.148 149 P CA 1.418 64.569 63.100 0.085 0.000 0.828 149 P CB 0.108 31.819 31.700 0.018 0.000 0.783 150 A N 0.063 122.935 122.820 0.087 0.000 1.902 150 A HA -0.153 4.169 4.320 0.005 0.000 0.217 150 A C 2.656 180.289 177.584 0.082 0.000 1.181 150 A CA 2.169 54.250 52.037 0.074 0.000 0.623 150 A CB -1.599 17.427 19.000 0.043 0.000 0.818 150 A HN 0.293 nan 8.150 nan 0.000 0.443 151 S N -1.714 114.037 115.700 0.085 0.000 2.402 151 S HA -0.138 4.335 4.470 0.005 0.000 0.229 151 S C 1.712 176.359 174.600 0.079 0.000 1.021 151 S CA 1.397 59.634 58.200 0.062 0.000 0.974 151 S CB -0.542 62.690 63.200 0.053 0.000 0.800 151 S HN 0.545 nan 8.310 nan 0.000 0.484 152 F N 2.421 122.385 119.950 0.024 0.000 2.134 152 F HA -0.078 4.452 4.527 0.004 0.000 0.299 152 F C 1.802 177.632 175.800 0.050 0.000 1.097 152 F CA 1.937 59.968 58.000 0.051 0.000 1.264 152 F CB -0.435 38.597 39.000 0.054 0.000 1.001 152 F HN 0.205 nan 8.300 nan 0.000 0.479 153 D N 0.464 120.953 120.400 0.148 0.000 2.144 153 D HA -0.196 4.447 4.640 0.005 0.000 0.199 153 D C 2.410 178.680 176.300 -0.050 0.000 0.984 153 D CA 1.150 55.189 54.000 0.064 0.000 0.834 153 D CB -0.630 40.224 40.800 0.089 0.000 0.955 153 D HN 0.382 nan 8.370 nan 0.000 0.465 154 L N 0.736 121.931 121.223 -0.047 0.000 2.083 154 L HA -0.033 4.310 4.340 0.005 0.000 0.209 154 L C 1.032 177.848 176.870 -0.091 0.000 1.083 154 L CA 0.300 55.108 54.840 -0.053 0.000 0.752 154 L CB -0.027 42.011 42.059 -0.034 0.000 0.899 154 L HN 0.031 nan 8.230 nan 0.000 0.433 155 I N 1.626 122.099 120.570 -0.162 0.000 3.153 155 I HA -0.288 3.884 4.170 0.005 0.000 0.330 155 I C -0.181 175.872 176.117 -0.106 0.000 1.198 155 I CA 0.883 62.081 61.300 -0.170 0.000 1.475 155 I CB 0.150 37.963 38.000 -0.311 0.000 1.295 155 I HN 0.395 nan 8.210 nan 0.000 0.540 156 N N 7.558 126.231 118.700 -0.045 0.000 2.408 156 N HA 0.551 5.294 4.740 0.005 0.000 0.280 156 N C -1.170 174.359 175.510 0.031 0.000 1.002 156 N CA -0.737 52.302 53.050 -0.019 0.000 0.907 156 N CB 1.450 39.935 38.487 -0.003 0.000 1.161 156 N HN 0.428 nan 8.380 nan 0.000 0.488 157 I N -0.426 120.129 120.570 -0.023 0.000 2.730 157 I HA 0.650 4.822 4.170 0.005 0.000 0.298 157 I C -2.885 173.149 176.117 -0.139 0.000 1.089 157 I CA -2.885 58.381 61.300 -0.057 0.000 1.041 157 I CB 1.676 39.492 38.000 -0.306 0.000 1.235 157 I HN 0.286 nan 8.210 nan 0.000 0.423 158 P HA 0.355 nan 4.420 nan 0.000 0.275 158 P C -0.936 176.148 177.300 -0.361 0.000 1.228 158 P CA 0.003 62.934 63.100 -0.281 0.000 0.786 158 P CB 1.392 32.763 31.700 -0.549 0.000 0.927 159 I N 4.146 124.532 120.570 -0.306 0.000 2.418 159 I HA 0.449 4.621 4.170 0.005 0.000 0.287 159 I C -2.654 172.886 176.117 -0.962 0.000 1.008 159 I CA -3.418 57.604 61.300 -0.464 0.000 1.104 159 I CB 1.998 39.778 38.000 -0.366 0.000 1.264 159 I HN 0.144 nan 8.210 nan 0.000 0.438 160 P HA 0.461 nan 4.420 nan 0.000 0.280 160 P C -2.804 173.815 177.300 -1.135 0.000 1.272 160 P CA -1.980 60.085 63.100 -1.725 0.000 0.819 160 P CB -0.074 31.454 31.700 -0.286 0.000 1.122 161 P HA 0.042 nan 4.420 nan 0.000 0.269 161 P C 1.230 178.342 177.300 -0.313 0.000 1.215 161 P CA -0.137 62.625 63.100 -0.564 0.000 0.780 161 P CB 0.287 31.733 31.700 -0.422 0.000 0.898 162 L N 2.815 123.922 121.223 -0.193 0.000 2.046 162 L HA -0.190 4.152 4.340 0.005 0.000 0.208 162 L C 1.819 178.743 176.870 0.092 0.000 1.077 162 L CA 2.552 57.368 54.840 -0.041 0.000 0.747 162 L CB -1.638 40.386 42.059 -0.059 0.000 0.896 162 L HN 0.374 nan 8.230 nan 0.000 0.432 163 A N -0.256 122.570 122.820 0.011 0.000 1.877 163 A HA -0.240 4.083 4.320 0.005 0.000 0.216 163 A C 2.096 179.689 177.584 0.014 0.000 1.186 163 A CA 1.723 53.774 52.037 0.024 0.000 0.620 163 A CB -0.530 18.469 19.000 -0.002 0.000 0.822 163 A HN 0.583 nan 8.150 nan 0.000 0.443 164 E N -0.476 119.729 120.200 0.008 0.000 2.150 164 E HA -0.197 4.156 4.350 0.005 0.000 0.193 164 E C 2.278 178.912 176.600 0.057 0.000 0.985 164 E CA 1.136 57.571 56.400 0.058 0.000 0.814 164 E CB -0.149 29.649 29.700 0.164 0.000 0.752 164 E HN 0.722 nan 8.360 nan 0.000 0.466 165 Q N 0.577 120.383 119.800 0.010 0.000 2.084 165 Q HA -0.185 4.157 4.340 0.005 0.000 0.202 165 Q C 1.984 177.971 176.000 -0.021 0.000 0.978 165 Q CA 1.233 57.033 55.803 -0.006 0.000 0.844 165 Q CB -0.050 28.676 28.738 -0.020 0.000 0.898 165 Q HN 0.154 nan 8.270 nan 0.000 0.426 166 K N 0.558 120.832 120.400 -0.209 0.000 2.057 166 K HA -0.116 4.207 4.320 0.005 0.000 0.207 166 K C 2.059 178.564 176.600 -0.158 0.000 1.049 166 K CA 1.027 57.074 56.287 -0.401 0.000 0.931 166 K CB -0.156 32.095 32.500 -0.416 0.000 0.714 166 K HN 0.200 nan 8.250 nan 0.000 0.440 167 I N 1.129 121.660 120.570 -0.064 0.000 2.226 167 I HA -0.274 3.898 4.170 0.005 0.000 0.245 167 I C 1.936 178.052 176.117 -0.002 0.000 1.100 167 I CA 1.294 62.578 61.300 -0.026 0.000 1.374 167 I CB 0.065 38.065 38.000 0.000 0.000 1.057 167 I HN 0.124 nan 8.210 nan 0.000 0.413 168 I N 0.886 121.488 120.570 0.054 0.000 2.179 168 I HA -0.277 3.895 4.170 0.005 0.000 0.242 168 I C 2.741 178.866 176.117 0.014 0.000 1.088 168 I CA 1.356 62.705 61.300 0.081 0.000 1.357 168 I CB -0.677 37.464 38.000 0.235 0.000 1.051 168 I HN 0.248 nan 8.210 nan 0.000 0.409 169 A N 0.234 123.076 122.820 0.037 0.000 1.902 169 A HA -0.268 4.054 4.320 0.005 0.000 0.217 169 A C 2.340 179.854 177.584 -0.116 0.000 1.181 169 A CA 1.952 53.950 52.037 -0.065 0.000 0.623 169 A CB -0.673 18.338 19.000 0.019 0.000 0.818 169 A HN 0.511 nan 8.150 nan 0.000 0.443 170 E N -0.205 119.949 120.200 -0.078 0.000 2.077 170 E HA -0.248 4.105 4.350 0.005 0.000 0.193 170 E C 2.061 178.627 176.600 -0.056 0.000 0.989 170 E CA 1.528 57.890 56.400 -0.062 0.000 0.800 170 E CB -0.127 29.541 29.700 -0.054 0.000 0.746 170 E HN 0.630 nan 8.360 nan 0.000 0.452 171 K N 0.312 120.677 120.400 -0.058 0.000 2.057 171 K HA -0.136 4.186 4.320 0.005 0.000 0.207 171 K C 2.237 178.794 176.600 -0.072 0.000 1.049 171 K CA 1.181 57.438 56.287 -0.049 0.000 0.931 171 K CB -0.066 32.411 32.500 -0.038 0.000 0.714 171 K HN 0.166 nan 8.250 nan 0.000 0.440 172 L N 0.770 121.905 121.223 -0.147 0.000 2.083 172 L HA -0.193 4.149 4.340 0.005 0.000 0.209 172 L C 2.340 179.169 176.870 -0.068 0.000 1.083 172 L CA 1.235 55.962 54.840 -0.188 0.000 0.752 172 L CB -0.565 41.163 42.059 -0.552 0.000 0.899 172 L HN 0.336 nan 8.230 nan 0.000 0.433 173 D N -0.451 119.919 120.400 -0.051 0.000 2.117 173 D HA -0.210 4.433 4.640 0.005 0.000 0.197 173 D C 2.163 178.481 176.300 0.031 0.000 0.987 173 D CA 1.750 55.780 54.000 0.050 0.000 0.829 173 D CB 0.069 40.892 40.800 0.038 0.000 0.961 173 D HN 0.086 nan 8.370 nan 0.000 0.460 174 T N -0.558 113.998 114.554 0.004 0.000 2.746 174 T HA -0.079 4.273 4.350 0.005 0.000 0.267 174 T C 2.218 176.925 174.700 0.011 0.000 1.039 174 T CA 0.993 63.097 62.100 0.007 0.000 1.142 174 T CB -0.298 68.570 68.868 -0.000 0.000 0.866 174 T HN 0.128 nan 8.240 nan 0.000 0.444 175 L N 0.419 121.646 121.223 0.006 0.000 2.046 175 L HA -0.040 4.303 4.340 0.005 0.000 0.208 175 L C 2.634 179.515 176.870 0.019 0.000 1.077 175 L CA 1.188 56.033 54.840 0.007 0.000 0.747 175 L CB -0.567 41.492 42.059 -0.001 0.000 0.896 175 L HN 0.311 nan 8.230 nan 0.000 0.432 176 L N -0.363 120.883 121.223 0.038 0.000 2.083 176 L HA -0.196 4.147 4.340 0.005 0.000 0.209 176 L C 2.901 179.788 176.870 0.029 0.000 1.083 176 L CA 1.134 56.000 54.840 0.043 0.000 0.752 176 L CB -0.770 41.332 42.059 0.073 0.000 0.899 176 L HN 0.250 nan 8.230 nan 0.000 0.433 177 A N -0.437 122.400 122.820 0.028 0.000 1.902 177 A HA -0.281 4.042 4.320 0.005 0.000 0.217 177 A C 2.284 179.879 177.584 0.019 0.000 1.181 177 A CA 1.820 53.870 52.037 0.022 0.000 0.623 177 A CB -0.560 18.452 19.000 0.020 0.000 0.818 177 A HN 0.498 nan 8.150 nan 0.000 0.443 178 Q N 0.200 120.011 119.800 0.017 0.000 2.084 178 Q HA -0.157 4.186 4.340 0.005 0.000 0.202 178 Q C 2.046 178.055 176.000 0.016 0.000 0.978 178 Q CA 2.578 58.391 55.803 0.017 0.000 0.844 178 Q CB -0.418 28.327 28.738 0.013 0.000 0.898 178 Q HN 0.682 nan 8.270 nan 0.000 0.426 179 V N -1.003 118.917 119.914 0.010 0.000 2.407 179 V HA -0.204 3.919 4.120 0.005 0.000 0.248 179 V C 2.028 178.128 176.094 0.010 0.000 1.055 179 V CA 2.265 64.567 62.300 0.003 0.000 1.049 179 V CB -0.845 30.975 31.823 -0.004 0.000 0.662 179 V HN 0.318 nan 8.190 nan 0.000 0.455 180 D N 0.548 120.957 120.400 0.015 0.000 2.117 180 D HA -0.174 4.469 4.640 0.005 0.000 0.197 180 D C 2.363 178.681 176.300 0.030 0.000 0.987 180 D CA 1.810 55.822 54.000 0.020 0.000 0.829 180 D CB -0.103 40.708 40.800 0.018 0.000 0.961 180 D HN 0.543 nan 8.370 nan 0.000 0.460 181 S N -1.279 114.439 115.700 0.030 0.000 2.356 181 S HA -0.174 4.299 4.470 0.005 0.000 0.223 181 S C 2.072 176.705 174.600 0.056 0.000 1.032 181 S CA 2.214 60.437 58.200 0.038 0.000 1.005 181 S CB -0.769 62.451 63.200 0.033 0.000 0.867 181 S HN 0.387 nan 8.310 nan 0.000 0.449 182 T N 0.683 115.269 114.554 0.054 0.000 2.788 182 T HA -0.090 4.263 4.350 0.005 0.000 0.268 182 T C 1.835 176.602 174.700 0.112 0.000 1.044 182 T CA 1.907 64.053 62.100 0.076 0.000 1.139 182 T CB -0.391 68.504 68.868 0.046 0.000 0.867 182 T HN 0.538 nan 8.240 nan 0.000 0.454 183 K N 0.117 120.565 120.400 0.080 0.000 2.057 183 K HA -0.005 4.318 4.320 0.005 0.000 0.207 183 K C 2.408 179.105 176.600 0.161 0.000 1.049 183 K CA 1.244 57.596 56.287 0.109 0.000 0.931 183 K CB -0.439 32.093 32.500 0.053 0.000 0.714 183 K HN 0.358 nan 8.250 nan 0.000 0.440 184 A N 1.363 124.245 122.820 0.104 0.000 1.902 184 A HA -0.184 4.139 4.320 0.005 0.000 0.217 184 A C 2.155 179.796 177.584 0.094 0.000 1.181 184 A CA 1.608 53.695 52.037 0.084 0.000 0.623 184 A CB -0.574 18.457 19.000 0.051 0.000 0.818 184 A HN 0.383 nan 8.150 nan 0.000 0.443 185 R N -1.839 118.729 120.500 0.112 0.000 2.096 185 R HA -0.135 4.208 4.340 0.005 0.000 0.235 185 R C 1.951 178.329 176.300 0.130 0.000 1.127 185 R CA 1.643 57.809 56.100 0.110 0.000 0.968 185 R CB -0.408 29.974 30.300 0.137 0.000 0.861 185 R HN 0.516 nan 8.270 nan 0.000 0.440 186 F N 1.764 121.747 119.950 0.055 0.000 2.102 186 F HA -0.203 4.327 4.527 0.004 0.000 0.298 186 F C 2.260 178.080 175.800 0.034 0.000 1.105 186 F CA 2.126 60.157 58.000 0.051 0.000 1.239 186 F CB -0.277 38.738 39.000 0.026 0.000 0.991 186 F HN 0.107 nan 8.300 nan 0.000 0.474 187 E N -0.245 120.003 120.200 0.081 0.000 2.077 187 E HA -0.315 4.038 4.350 0.005 0.000 0.193 187 E C 2.295 178.820 176.600 -0.125 0.000 0.989 187 E CA 1.366 57.748 56.400 -0.030 0.000 0.800 187 E CB -0.358 29.377 29.700 0.058 0.000 0.746 187 E HN 0.656 nan 8.360 nan 0.000 0.452 188 Q N 0.252 120.009 119.800 -0.073 0.000 2.124 188 Q HA -0.184 4.159 4.340 0.005 0.000 0.202 188 Q C 2.266 178.196 176.000 -0.116 0.000 0.977 188 Q CA 1.399 57.157 55.803 -0.075 0.000 0.850 188 Q CB -0.137 28.579 28.738 -0.037 0.000 0.901 188 Q HN 0.377 nan 8.270 nan 0.000 0.429 189 I N 1.055 121.533 120.570 -0.152 0.000 2.226 189 I HA -0.130 4.043 4.170 0.005 0.000 0.245 189 I C -1.207 174.791 176.117 -0.198 0.000 1.100 189 I CA 1.168 62.380 61.300 -0.147 0.000 1.374 189 I CB -0.680 37.263 38.000 -0.095 0.000 1.057 189 I HN 0.132 nan 8.210 nan 0.000 0.413 190 P HA -0.124 nan 4.420 nan 0.000 0.223 190 P C 1.518 178.728 177.300 -0.151 0.000 1.151 190 P CA 1.366 64.325 63.100 -0.236 0.000 0.787 190 P CB -0.107 31.436 31.700 -0.262 0.000 0.788 191 Q N -0.732 118.986 119.800 -0.137 0.000 2.079 191 Q HA -0.106 4.237 4.340 0.005 0.000 0.200 191 Q C 2.101 178.024 176.000 -0.128 0.000 0.974 191 Q CA 1.220 56.958 55.803 -0.109 0.000 0.840 191 Q CB -0.552 28.129 28.738 -0.095 0.000 0.898 191 Q HN 0.297 nan 8.270 nan 0.000 0.430 192 I N 0.676 121.166 120.570 -0.134 0.000 2.252 192 I HA -0.272 3.901 4.170 0.005 0.000 0.245 192 I C 2.376 178.391 176.117 -0.169 0.000 1.102 192 I CA 0.829 62.010 61.300 -0.198 0.000 1.385 192 I CB -0.267 37.675 38.000 -0.096 0.000 1.064 192 I HN 0.239 nan 8.210 nan 0.000 0.414 193 L N 0.948 122.177 121.223 0.009 0.000 2.083 193 L HA -0.258 4.085 4.340 0.005 0.000 0.209 193 L C 2.587 179.499 176.870 0.070 0.000 1.083 193 L CA 1.617 56.535 54.840 0.131 0.000 0.752 193 L CB -0.201 41.774 42.059 -0.140 0.000 0.899 193 L HN 0.133 nan 8.230 nan 0.000 0.433 194 K N 0.370 120.749 120.400 -0.034 0.000 2.057 194 K HA -0.247 4.075 4.320 0.005 0.000 0.207 194 K C 2.271 178.843 176.600 -0.045 0.000 1.049 194 K CA 1.639 57.910 56.287 -0.027 0.000 0.931 194 K CB -0.266 32.205 32.500 -0.049 0.000 0.714 194 K HN 0.222 nan 8.250 nan 0.000 0.440 195 R N -0.968 119.444 120.500 -0.148 0.000 2.081 195 R HA -0.112 4.230 4.340 0.005 0.000 0.235 195 R C 1.924 178.119 176.300 -0.175 0.000 1.131 195 R CA 1.627 57.601 56.100 -0.210 0.000 0.960 195 R CB -0.328 29.756 30.300 -0.360 0.000 0.856 195 R HN 0.164 nan 8.270 nan 0.000 0.436 196 F N 0.702 120.645 119.950 -0.012 0.000 2.171 196 F HA -0.104 4.426 4.527 0.004 0.000 0.300 196 F C 2.671 178.489 175.800 0.030 0.000 1.090 196 F CA 1.471 59.476 58.000 0.009 0.000 1.293 196 F CB -0.503 38.501 39.000 0.006 0.000 1.013 196 F HN 0.032 nan 8.300 nan 0.000 0.486 197 R N 0.404 121.026 120.500 0.203 0.000 2.080 197 R HA -0.255 4.087 4.340 0.005 0.000 0.236 197 R C 2.341 178.697 176.300 0.094 0.000 1.137 197 R CA 2.109 58.291 56.100 0.136 0.000 0.943 197 R CB -0.481 29.870 30.300 0.084 0.000 0.846 197 R HN 0.394 nan 8.270 nan 0.000 0.431 198 Q N -0.533 119.300 119.800 0.055 0.000 2.046 198 Q HA -0.134 4.209 4.340 0.005 0.000 0.200 198 Q C 1.934 177.980 176.000 0.078 0.000 0.975 198 Q CA 1.658 57.487 55.803 0.043 0.000 0.836 198 Q CB -0.120 28.625 28.738 0.013 0.000 0.896 198 Q HN 0.452 nan 8.270 nan 0.000 0.428 199 A N -0.007 122.859 122.820 0.077 0.000 1.873 199 A HA -0.117 4.206 4.320 0.005 0.000 0.215 199 A C 2.209 179.875 177.584 0.137 0.000 1.186 199 A CA 1.530 53.623 52.037 0.093 0.000 0.616 199 A CB -0.763 18.280 19.000 0.071 0.000 0.823 199 A HN 0.308 nan 8.150 nan 0.000 0.442 200 V N 0.299 120.321 119.914 0.179 0.000 2.295 200 V HA -0.251 3.872 4.120 0.005 0.000 0.246 200 V C 2.582 178.799 176.094 0.205 0.000 1.049 200 V CA 1.915 64.330 62.300 0.192 0.000 1.024 200 V CB -0.874 31.078 31.823 0.216 0.000 0.648 200 V HN 0.544 nan 8.190 nan 0.000 0.447 201 L N 0.310 121.667 121.223 0.223 0.000 1.976 201 L HA -0.078 4.265 4.340 0.005 0.000 0.209 201 L C 2.684 179.704 176.870 0.250 0.000 1.071 201 L CA 2.051 57.068 54.840 0.295 0.000 0.746 201 L CB -1.306 40.933 42.059 0.301 0.000 0.890 201 L HN 0.460 nan 8.230 nan 0.000 0.432 202 G N -0.640 108.279 108.800 0.198 0.000 2.404 202 G HA2 -0.129 3.834 3.960 0.005 0.000 0.214 202 G HA3 -0.129 3.834 3.960 0.005 0.000 0.214 202 G C 1.560 176.540 174.900 0.133 0.000 1.189 202 G CA 0.686 45.886 45.100 0.168 0.000 0.789 202 G HN 0.479 nan 8.290 nan 0.000 0.533 203 G N 0.600 109.478 108.800 0.130 0.000 2.404 203 G HA2 0.320 4.283 3.960 0.005 0.000 0.215 203 G HA3 0.320 4.283 3.960 0.005 0.000 0.215 203 G C 0.964 175.918 174.900 0.091 0.000 1.174 203 G CA 1.496 46.665 45.100 0.114 0.000 0.780 203 G HN 1.606 nan 8.290 nan 0.000 0.537 204 A N -1.971 120.908 122.820 0.099 0.000 5.865 204 A HA 0.049 4.372 4.320 0.005 0.000 0.441 204 A C 0.284 177.899 177.584 0.052 0.000 1.559 204 A CA 0.418 52.496 52.037 0.068 0.000 0.547 204 A CB -1.561 17.459 19.000 0.034 0.000 2.441 204 A HN 1.917 nan 8.150 nan 0.000 0.448 205 V N -0.719 119.208 119.914 0.021 0.000 2.364 205 V HA 0.799 4.921 4.120 0.005 0.000 0.272 205 V C 0.226 176.317 176.094 -0.005 0.000 1.036 205 V CA 0.611 62.919 62.300 0.014 0.000 0.880 205 V CB 0.509 32.331 31.823 -0.001 0.000 0.991 205 V HN 1.116 nan 8.190 nan 0.000 0.460 206 N N 2.949 121.660 118.700 0.019 0.000 2.559 206 N HA 0.605 5.348 4.740 0.005 0.000 0.311 206 N C 1.081 176.619 175.510 0.048 0.000 1.372 206 N CA 0.176 53.242 53.050 0.027 0.000 1.638 206 N CB 0.386 38.909 38.487 0.061 0.000 0.745 206 N HN 0.936 nan 8.380 nan 0.000 1.379 207 G N 0.000 108.841 108.800 0.067 0.000 2.797 207 G HA2 -0.128 3.834 3.960 0.005 0.000 0.195 207 G HA3 -0.128 3.834 3.960 0.005 0.000 0.195 207 G C -0.607 174.342 174.900 0.082 0.000 1.026 207 G CA -0.415 44.728 45.100 0.072 0.000 0.759 207 G HN 0.154 nan 8.290 nan 0.000 0.475 208 K N 0.604 121.051 120.400 0.079 0.000 2.235 208 K HA 0.729 5.052 4.320 0.005 0.000 0.266 208 K C -0.985 175.617 176.600 0.003 0.000 0.980 208 K CA -0.491 55.829 56.287 0.055 0.000 0.849 208 K CB 1.782 34.301 32.500 0.033 0.000 1.098 208 K HN 0.113 nan 8.250 nan 0.000 0.445 209 L N 0.732 121.935 121.223 -0.033 0.000 2.359 209 L HA 0.565 4.908 4.340 0.005 0.000 0.256 209 L C 0.020 176.667 176.870 -0.372 0.000 1.026 209 L CA -0.638 54.014 54.840 -0.313 0.000 0.828 209 L CB 2.056 43.729 42.059 -0.643 0.000 1.406 209 L HN 0.585 nan 8.230 nan 0.000 0.413 210 T N -1.365 112.829 114.554 -0.600 0.000 2.838 210 T HA 0.512 4.865 4.350 0.005 0.000 0.292 210 T C -1.035 173.460 174.700 -0.341 0.000 1.113 210 T CA -0.579 61.349 62.100 -0.287 0.000 1.008 210 T CB 1.229 70.016 68.868 -0.135 0.000 1.259 210 T HN 0.574 nan 8.240 nan 0.000 0.520 211 E N 1.458 121.673 120.200 0.025 0.000 2.383 211 E HA 0.418 4.771 4.350 0.005 0.000 0.264 211 E C -0.478 176.127 176.600 0.008 0.000 1.050 211 E CA -0.268 56.199 56.400 0.112 0.000 0.896 211 E CB 1.034 30.808 29.700 0.123 0.000 0.982 211 E HN 0.375 nan 8.360 nan 0.000 0.424 212 K N 1.423 121.834 120.400 0.020 0.000 2.495 212 K HA 0.106 4.429 4.320 0.005 0.000 0.268 212 K C -0.042 176.570 176.600 0.019 0.000 1.008 212 K CA -0.808 55.485 56.287 0.011 0.000 0.882 212 K CB 1.021 33.511 32.500 -0.017 0.000 1.443 212 K HN 0.567 nan 8.250 nan 0.000 0.447 213 W N 2.366 123.548 121.300 -0.197 0.000 2.355 213 W HA -0.037 4.626 4.660 0.004 0.000 0.309 213 W C 0.403 176.786 176.519 -0.226 0.000 1.206 213 W CA 1.458 58.661 57.345 -0.237 0.000 1.284 213 W CB 0.320 29.537 29.460 -0.405 0.000 1.145 213 W HN 0.476 nan 8.180 nan 0.000 0.502 214 R N 2.347 122.835 120.500 -0.020 0.000 2.369 214 R HA 0.114 4.457 4.340 0.005 0.000 0.310 214 R C 0.200 176.517 176.300 0.030 0.000 1.141 214 R CA 0.011 56.110 56.100 -0.002 0.000 1.116 214 R CB -0.611 29.689 30.300 0.001 0.000 1.135 214 R HN 0.237 nan 8.270 nan 0.000 0.529 215 N N 1.582 120.300 118.700 0.030 0.000 6.352 215 N HA -0.326 4.417 4.740 0.005 0.000 0.401 215 N C -1.014 174.572 175.510 0.127 0.000 0.961 215 N CA 0.476 53.575 53.050 0.081 0.000 1.984 215 N CB -0.071 38.477 38.487 0.102 0.000 0.720 215 N HN 0.372 nan 8.380 nan 0.000 0.534 216 F N 1.763 121.717 119.950 0.007 0.000 2.484 216 F HA 0.298 4.828 4.527 0.004 0.000 0.360 216 F C 0.628 176.448 175.800 0.034 0.000 1.101 216 F CA 0.561 58.568 58.000 0.013 0.000 1.251 216 F CB 0.596 39.601 39.000 0.009 0.000 1.132 216 F HN 0.413 nan 8.300 nan 0.000 0.570 217 E N 5.921 125.869 120.200 -0.420 0.000 2.458 217 E HA 0.442 4.795 4.350 0.005 0.000 0.278 217 E C -2.841 173.556 176.600 -0.338 0.000 1.004 217 E CA -2.572 53.693 56.400 -0.225 0.000 0.823 217 E CB 2.341 31.993 29.700 -0.080 0.000 1.396 217 E HN 0.201 nan 8.360 nan 0.000 0.463 218 P HA 0.018 nan 4.420 nan 0.000 0.272 218 P C -0.362 176.873 177.300 -0.108 0.000 1.223 218 P CA 0.265 63.301 63.100 -0.107 0.000 0.784 218 P CB 0.661 32.361 31.700 -0.001 0.000 0.923 219 Q N 1.692 121.429 119.800 -0.105 0.000 2.079 219 Q HA -0.231 4.111 4.340 0.005 0.000 0.200 219 Q C 1.232 177.147 176.000 -0.142 0.000 0.974 219 Q CA 1.790 57.504 55.803 -0.149 0.000 0.840 219 Q CB -0.224 28.396 28.738 -0.197 0.000 0.898 219 Q HN 0.545 nan 8.270 nan 0.000 0.430 220 H N -0.316 118.716 119.070 -0.062 0.000 2.387 220 H HA 0.022 4.581 4.556 0.004 0.000 0.299 220 H C 1.038 176.332 175.328 -0.057 0.000 1.090 220 H CA 1.023 57.040 56.048 -0.053 0.000 1.332 220 H CB -0.081 29.651 29.762 -0.049 0.000 1.386 220 H HN 0.089 nan 8.280 nan 0.000 0.516 221 S N 0.165 115.901 115.700 0.059 0.000 2.576 221 S HA 0.246 4.719 4.470 0.005 0.000 0.272 221 S C -0.023 174.575 174.600 -0.004 0.000 1.352 221 S CA -0.537 57.669 58.200 0.009 0.000 1.021 221 S CB 0.334 63.532 63.200 -0.004 0.000 0.887 221 S HN 0.065 nan 8.310 nan 0.000 0.542 222 V N 3.040 122.945 119.914 -0.014 0.000 3.074 222 V HA 0.626 4.749 4.120 0.005 0.000 0.314 222 V C -0.753 175.352 176.094 0.019 0.000 1.117 222 V CA -0.879 61.413 62.300 -0.012 0.000 1.014 222 V CB 1.796 33.584 31.823 -0.058 0.000 1.057 222 V HN 0.847 nan 8.190 nan 0.000 0.438 223 F N 2.148 122.024 119.950 -0.124 0.000 2.480 223 F HA 0.814 5.344 4.527 0.004 0.000 0.329 223 F C -0.148 175.512 175.800 -0.233 0.000 1.091 223 F CA -0.378 57.536 58.000 -0.143 0.000 0.972 223 F CB 1.379 40.315 39.000 -0.107 0.000 1.150 223 F HN 0.448 nan 8.300 nan 0.000 0.467 224 K N 3.220 122.530 120.400 -1.816 0.000 2.571 224 K HA 0.400 4.722 4.320 0.005 0.000 0.289 224 K C -1.482 174.285 176.600 -1.389 0.000 1.028 224 K CA -1.200 54.213 56.287 -1.456 0.000 0.895 224 K CB 2.512 34.538 32.500 -0.790 0.000 1.534 224 K HN 0.493 nan 8.250 nan 0.000 0.421 225 K N 0.561 120.647 120.400 -0.523 0.000 2.168 225 K HA 0.280 4.602 4.320 0.005 0.000 0.239 225 K C 0.694 177.384 176.600 0.150 0.000 0.999 225 K CA -0.644 55.664 56.287 0.036 0.000 0.900 225 K CB 0.975 33.728 32.500 0.422 0.000 1.111 225 K HN 0.310 nan 8.250 nan 0.000 0.452 226 L N 2.340 123.616 121.223 0.089 0.000 2.083 226 L HA -0.196 4.146 4.340 0.005 0.000 0.209 226 L C 1.687 178.582 176.870 0.042 0.000 1.083 226 L CA 2.093 56.971 54.840 0.063 0.000 0.752 226 L CB -0.805 41.299 42.059 0.075 0.000 0.899 226 L HN 0.839 nan 8.230 nan 0.000 0.433 227 N N -1.785 116.907 118.700 -0.014 0.000 2.166 227 N HA -0.262 4.480 4.740 0.005 0.000 0.186 227 N C 1.756 177.166 175.510 -0.167 0.000 1.019 227 N CA 1.669 54.635 53.050 -0.141 0.000 0.856 227 N CB -0.785 37.533 38.487 -0.282 0.000 0.993 227 N HN 0.297 nan 8.380 nan 0.000 0.426 228 F N 0.968 120.863 119.950 -0.091 0.000 2.046 228 F HA -0.101 4.429 4.527 0.004 0.000 0.297 228 F C 2.824 178.574 175.800 -0.083 0.000 1.123 228 F CA 1.566 59.508 58.000 -0.095 0.000 1.199 228 F CB -0.576 38.341 39.000 -0.138 0.000 0.972 228 F HN 0.154 nan 8.300 nan 0.000 0.474 229 E N -0.558 119.719 120.200 0.129 0.000 2.072 229 E HA -0.095 4.258 4.350 0.005 0.000 0.190 229 E C 0.875 177.490 176.600 0.025 0.000 0.982 229 E CA 0.861 57.288 56.400 0.044 0.000 0.803 229 E CB 0.078 29.780 29.700 0.004 0.000 0.755 229 E HN 0.229 nan 8.360 nan 0.000 0.453 230 S N -0.946 114.765 115.700 0.018 0.000 2.677 230 S HA 0.528 5.001 4.470 0.005 0.000 0.304 230 S C -0.895 173.695 174.600 -0.017 0.000 1.108 230 S CA -0.915 57.290 58.200 0.008 0.000 0.944 230 S CB 1.333 64.548 63.200 0.025 0.000 1.127 230 S HN 0.249 nan 8.310 nan 0.000 0.511 231 I N 2.593 123.151 120.570 -0.021 0.000 2.474 231 I HA 0.551 4.724 4.170 0.005 0.000 0.294 231 I C -1.119 174.971 176.117 -0.045 0.000 1.005 231 I CA -1.036 60.242 61.300 -0.036 0.000 1.113 231 I CB 1.318 39.302 38.000 -0.026 0.000 1.289 231 I HN 0.669 nan 8.210 nan 0.000 0.436 232 L N 6.845 128.032 121.223 -0.060 0.000 2.309 232 L HA 0.529 4.872 4.340 0.005 0.000 0.282 232 L C -0.599 176.218 176.870 -0.089 0.000 1.036 232 L CA -0.083 54.714 54.840 -0.072 0.000 0.806 232 L CB 1.699 43.715 42.059 -0.072 0.000 1.220 232 L HN 0.609 nan 8.230 nan 0.000 0.429 233 T N 3.313 117.800 114.554 -0.112 0.000 2.863 233 T HA 0.341 4.694 4.350 0.005 0.000 0.285 233 T C -0.689 173.906 174.700 -0.174 0.000 1.009 233 T CA -0.428 61.528 62.100 -0.239 0.000 0.989 233 T CB 1.484 70.113 68.868 -0.398 0.000 1.004 233 T HN 0.801 nan 8.240 nan 0.000 0.455 234 E N 2.966 123.044 120.200 -0.203 0.000 2.239 234 E HA 0.780 5.133 4.350 0.005 0.000 0.261 234 E C -1.280 175.288 176.600 -0.053 0.000 1.016 234 E CA -0.845 55.523 56.400 -0.053 0.000 0.882 234 E CB 1.338 31.040 29.700 0.002 0.000 1.190 234 E HN 0.564 nan 8.360 nan 0.000 0.415 235 L N 1.211 122.445 121.223 0.019 0.000 2.518 235 L HA 0.576 4.919 4.340 0.005 0.000 0.257 235 L C -1.312 175.548 176.870 -0.017 0.000 0.980 235 L CA -0.623 54.193 54.840 -0.041 0.000 0.837 235 L CB 1.892 43.755 42.059 -0.326 0.000 1.410 235 L HN 0.569 nan 8.230 nan 0.000 0.410 236 R N 2.061 122.530 120.500 -0.053 0.000 2.888 236 R HA 0.453 4.796 4.340 0.005 0.000 0.266 236 R C -1.289 174.963 176.300 -0.079 0.000 1.020 236 R CA -0.666 55.411 56.100 -0.039 0.000 0.963 236 R CB 2.043 32.330 30.300 -0.023 0.000 1.197 236 R HN 0.797 nan 8.270 nan 0.000 0.481 237 N N -0.164 118.505 118.700 -0.051 0.000 2.466 237 N HA 0.307 5.050 4.740 0.005 0.000 0.294 237 N C -0.526 174.964 175.510 -0.032 0.000 1.129 237 N CA -0.468 52.552 53.050 -0.050 0.000 0.931 237 N CB 1.581 40.050 38.487 -0.030 0.000 1.193 237 N HN 0.683 nan 8.380 nan 0.000 0.500 238 G N 1.243 110.035 108.800 -0.014 0.000 2.537 238 G HA2 0.258 4.221 3.960 0.005 0.000 0.273 238 G HA3 0.258 4.221 3.960 0.005 0.000 0.273 238 G C -0.260 174.648 174.900 0.013 0.000 1.189 238 G CA -0.599 44.510 45.100 0.015 0.000 0.881 238 G HN 0.543 nan 8.290 nan 0.000 0.535 239 L N 1.082 122.314 121.223 0.014 0.000 2.367 239 L HA 0.174 4.517 4.340 0.005 0.000 0.275 239 L C 1.796 178.674 176.870 0.014 0.000 1.129 239 L CA -0.340 54.505 54.840 0.009 0.000 0.839 239 L CB 1.574 43.637 42.059 0.006 0.000 1.133 239 L HN 0.647 nan 8.230 nan 0.000 0.453 240 S N 1.622 117.328 115.700 0.010 0.000 2.428 240 S HA -0.153 4.320 4.470 0.005 0.000 0.230 240 S C 1.983 176.589 174.600 0.011 0.000 1.014 240 S CA 1.570 59.778 58.200 0.012 0.000 0.957 240 S CB 0.082 63.287 63.200 0.008 0.000 0.784 240 S HN 0.868 nan 8.310 nan 0.000 0.499 241 S N 0.624 116.328 115.700 0.007 0.000 2.382 241 S HA 0.002 4.475 4.470 0.005 0.000 0.228 241 S C 0.499 175.103 174.600 0.006 0.000 1.027 241 S CA 0.873 59.076 58.200 0.005 0.000 0.991 241 S CB -0.293 62.908 63.200 0.003 0.000 0.823 241 S HN 0.542 nan 8.310 nan 0.000 0.469 242 K N 1.928 122.333 120.400 0.008 0.000 2.312 242 K HA 0.219 4.541 4.320 0.005 0.000 0.287 242 K C -1.909 174.696 176.600 0.008 0.000 1.062 242 K CA -1.780 54.511 56.287 0.007 0.000 0.934 242 K CB 1.171 33.675 32.500 0.007 0.000 1.027 242 K HN 0.190 nan 8.250 nan 0.000 0.478 243 P HA -0.091 nan 4.420 nan 0.000 0.229 243 P C 0.045 177.345 177.300 -0.000 0.000 1.160 243 P CA 1.076 64.179 63.100 0.004 0.000 0.777 243 P CB 0.201 31.902 31.700 0.001 0.000 0.814 244 N N 0.601 119.298 118.700 -0.004 0.000 2.166 244 N HA -0.144 4.599 4.740 0.005 0.000 0.186 244 N C 1.687 177.187 175.510 -0.017 0.000 1.019 244 N CA 0.875 53.917 53.050 -0.013 0.000 0.856 244 N CB -0.250 38.228 38.487 -0.014 0.000 0.993 244 N HN 0.316 nan 8.380 nan 0.000 0.426 245 E N 0.412 120.612 120.200 -0.001 0.000 2.110 245 E HA -0.140 4.212 4.350 0.005 0.000 0.193 245 E C 1.902 178.511 176.600 0.015 0.000 0.988 245 E CA 0.674 57.082 56.400 0.014 0.000 0.804 245 E CB -0.055 29.676 29.700 0.052 0.000 0.745 245 E HN 0.178 nan 8.360 nan 0.000 0.458 246 S N 0.428 116.138 115.700 0.016 0.000 2.368 246 S HA -0.056 4.417 4.470 0.005 0.000 0.225 246 S C 1.201 175.805 174.600 0.008 0.000 1.030 246 S CA 0.802 59.015 58.200 0.021 0.000 0.999 246 S CB -0.435 62.775 63.200 0.017 0.000 0.844 246 S HN 0.291 nan 8.310 nan 0.000 0.459 247 G N 0.556 109.350 108.800 -0.010 0.000 2.441 247 G HA2 0.464 4.426 3.960 0.005 0.000 0.243 247 G HA3 0.464 4.426 3.960 0.005 0.000 0.243 247 G C -0.215 174.664 174.900 -0.034 0.000 1.281 247 G CA -0.071 45.019 45.100 -0.017 0.000 0.854 247 G HN 0.338 nan 8.290 nan 0.000 0.560 248 V N 1.345 121.245 119.914 -0.023 0.000 6.802 248 V HA 0.899 5.022 4.120 0.005 0.000 0.292 248 V C 1.488 177.569 176.094 -0.022 0.000 1.681 248 V CA 0.382 62.660 62.300 -0.036 0.000 0.630 248 V CB 0.603 32.433 31.823 0.012 0.000 1.595 248 V HN 1.654 nan 8.190 nan 0.000 0.370 249 G N -0.134 108.674 108.800 0.013 0.000 2.227 249 G HA2 -0.129 3.834 3.960 0.005 0.000 0.168 249 G HA3 -0.129 3.834 3.960 0.005 0.000 0.168 249 G C -0.261 174.674 174.900 0.059 0.000 1.006 249 G CA 0.297 45.409 45.100 0.021 0.000 0.684 249 G HN 1.074 nan 8.290 nan 0.000 0.489 250 H N 1.058 120.117 119.070 -0.018 0.000 2.589 250 H HA 0.627 5.185 4.556 0.004 0.000 0.351 250 H C -2.815 172.618 175.328 0.175 0.000 1.074 250 H CA -1.809 54.271 56.048 0.053 0.000 1.203 250 H CB 2.955 32.709 29.762 -0.013 0.000 1.558 250 H HN 0.039 nan 8.280 nan 0.000 0.522 251 P HA 0.105 nan 4.420 nan 0.000 0.275 251 P C -1.067 176.418 177.300 0.308 0.000 1.227 251 P CA -0.170 62.989 63.100 0.097 0.000 0.781 251 P CB 0.738 32.415 31.700 -0.038 0.000 0.906 252 I N 3.926 124.639 120.570 0.238 0.000 2.468 252 I HA 0.372 4.545 4.170 0.005 0.000 0.285 252 I C -1.483 174.711 176.117 0.130 0.000 1.039 252 I CA -0.786 60.618 61.300 0.174 0.000 1.074 252 I CB 0.975 39.058 38.000 0.137 0.000 1.228 252 I HN 0.146 nan 8.210 nan 0.000 0.436 253 L N 7.865 129.177 121.223 0.149 0.000 2.280 253 L HA 0.605 4.947 4.340 0.005 0.000 0.287 253 L C -0.174 176.768 176.870 0.119 0.000 1.023 253 L CA -0.507 54.401 54.840 0.114 0.000 0.819 253 L CB 0.585 42.697 42.059 0.089 0.000 1.212 253 L HN 0.738 nan 8.230 nan 0.000 0.420 254 R N 3.204 123.751 120.500 0.079 0.000 2.549 254 R HA 0.263 4.606 4.340 0.005 0.000 0.259 254 R C 1.174 177.494 176.300 0.035 0.000 1.095 254 R CA -0.341 55.800 56.100 0.068 0.000 1.148 254 R CB 1.076 31.406 30.300 0.050 0.000 1.181 254 R HN 0.863 nan 8.270 nan 0.000 0.571 255 I N 0.446 121.032 120.570 0.027 0.000 2.264 255 I HA -0.286 3.887 4.170 0.005 0.000 0.248 255 I C 2.005 178.114 176.117 -0.013 0.000 1.111 255 I CA 1.799 63.094 61.300 -0.008 0.000 1.382 255 I CB -0.109 37.892 38.000 0.002 0.000 1.060 255 I HN 0.716 nan 8.210 nan 0.000 0.418 256 S N -0.383 115.319 115.700 0.004 0.000 2.370 256 S HA -0.251 4.222 4.470 0.005 0.000 0.226 256 S C 2.240 176.840 174.600 0.001 0.000 1.033 256 S CA 2.045 60.246 58.200 0.002 0.000 1.011 256 S CB -0.450 62.756 63.200 0.009 0.000 0.852 256 S HN 0.644 nan 8.310 nan 0.000 0.457 257 S N -0.020 115.685 115.700 0.007 0.000 2.382 257 S HA -0.058 4.415 4.470 0.005 0.000 0.228 257 S C 1.789 176.387 174.600 -0.003 0.000 1.027 257 S CA 1.350 59.555 58.200 0.009 0.000 0.991 257 S CB -0.476 62.737 63.200 0.021 0.000 0.823 257 S HN 0.417 nan 8.310 nan 0.000 0.469 258 V N 2.030 121.931 119.914 -0.022 0.000 2.407 258 V HA -0.121 4.001 4.120 0.005 0.000 0.248 258 V C 2.658 178.727 176.094 -0.042 0.000 1.055 258 V CA 2.093 64.365 62.300 -0.048 0.000 1.049 258 V CB -0.816 30.952 31.823 -0.092 0.000 0.662 258 V HN 0.417 nan 8.190 nan 0.000 0.455 259 R N 1.149 121.629 120.500 -0.033 0.000 2.096 259 R HA -0.112 4.231 4.340 0.005 0.000 0.235 259 R C 2.147 178.441 176.300 -0.010 0.000 1.127 259 R CA 1.846 57.931 56.100 -0.025 0.000 0.968 259 R CB -0.923 29.367 30.300 -0.016 0.000 0.861 259 R HN 0.454 nan 8.270 nan 0.000 0.440 260 A N -1.110 121.709 122.820 -0.002 0.000 1.883 260 A HA 0.240 4.562 4.320 0.005 0.000 0.217 260 A C 1.322 178.916 177.584 0.016 0.000 1.186 260 A CA 1.705 53.748 52.037 0.009 0.000 0.624 260 A CB -0.704 18.304 19.000 0.013 0.000 0.822 260 A HN 0.646 nan 8.150 nan 0.000 0.444 261 G N -2.838 105.971 108.800 0.016 0.000 2.292 261 G HA2 0.113 4.076 3.960 0.005 0.000 0.194 261 G HA3 0.113 4.076 3.960 0.005 0.000 0.194 261 G C -0.305 174.635 174.900 0.067 0.000 1.329 261 G CA -0.152 44.966 45.100 0.030 0.000 1.100 261 G HN 0.777 nan 8.290 nan 0.000 0.470 262 H N 0.023 119.077 119.070 -0.028 0.000 2.972 262 H HA 0.374 4.933 4.556 0.004 0.000 0.343 262 H C 0.335 175.650 175.328 -0.021 0.000 1.054 262 H CA 0.471 56.502 56.048 -0.029 0.000 1.412 262 H CB 0.666 30.413 29.762 -0.025 0.000 1.385 262 H HN 0.906 nan 8.280 nan 0.000 0.600 263 V N 2.857 122.960 119.914 0.314 0.000 2.380 263 V HA 0.130 4.253 4.120 0.005 0.000 0.286 263 V C 0.052 176.170 176.094 0.040 0.000 1.015 263 V CA -0.814 61.547 62.300 0.102 0.000 0.834 263 V CB 1.546 33.412 31.823 0.071 0.000 1.009 263 V HN 0.833 nan 8.190 nan 0.000 0.428 264 D N 3.106 123.472 120.400 -0.057 0.000 2.216 264 D HA 0.063 4.705 4.640 0.005 0.000 0.208 264 D C 0.690 176.973 176.300 -0.029 0.000 0.960 264 D CA 1.230 55.193 54.000 -0.062 0.000 0.861 264 D CB 0.770 41.507 40.800 -0.104 0.000 0.985 264 D HN 0.816 nan 8.370 nan 0.000 0.493 265 Q N -0.462 119.326 119.800 -0.020 0.000 2.528 265 Q HA 0.331 4.673 4.340 0.005 0.000 0.289 265 Q C -1.374 174.632 176.000 0.010 0.000 1.091 265 Q CA -0.873 54.924 55.803 -0.010 0.000 0.797 265 Q CB 2.049 30.777 28.738 -0.015 0.000 1.466 265 Q HN -0.023 nan 8.270 nan 0.000 0.436 266 N N 0.252 118.965 118.700 0.022 0.000 2.321 266 N HA 0.080 4.823 4.740 0.005 0.000 0.290 266 N C -0.369 175.162 175.510 0.035 0.000 1.212 266 N CA -0.207 52.864 53.050 0.036 0.000 0.767 266 N CB 2.041 40.563 38.487 0.059 0.000 1.494 266 N HN 0.768 nan 8.380 nan 0.000 0.479 267 D N 1.363 121.783 120.400 0.034 0.000 2.097 267 D HA 0.009 4.651 4.640 0.005 0.000 0.195 267 D C 0.593 176.917 176.300 0.040 0.000 0.989 267 D CA 1.084 55.102 54.000 0.030 0.000 0.827 267 D CB 0.240 41.056 40.800 0.026 0.000 0.966 267 D HN 0.546 nan 8.370 nan 0.000 0.456 268 I N -0.239 120.363 120.570 0.054 0.000 2.562 268 I HA 0.386 4.558 4.170 0.005 0.000 0.301 268 I C -0.434 175.745 176.117 0.102 0.000 1.003 268 I CA -0.842 60.499 61.300 0.068 0.000 1.127 268 I CB 1.313 39.352 38.000 0.065 0.000 1.304 268 I HN -0.210 nan 8.210 nan 0.000 0.446 269 R N 5.105 125.679 120.500 0.124 0.000 2.867 269 R HA 0.534 4.876 4.340 0.005 0.000 0.268 269 R C -1.588 174.866 176.300 0.258 0.000 1.014 269 R CA -0.664 55.552 56.100 0.194 0.000 0.946 269 R CB 2.343 32.725 30.300 0.137 0.000 1.208 269 R HN 0.506 nan 8.270 nan 0.000 0.477 270 F N 0.309 120.323 119.950 0.107 0.000 2.561 270 F HA 0.570 5.100 4.527 0.004 0.000 0.321 270 F C -1.140 174.686 175.800 0.043 0.000 1.065 270 F CA -1.308 56.725 58.000 0.055 0.000 0.934 270 F CB 0.825 39.839 39.000 0.023 0.000 1.215 270 F HN 0.364 nan 8.300 nan 0.000 0.471 271 L N 2.978 123.837 121.223 -0.607 0.000 2.421 271 L HA 0.319 4.662 4.340 0.005 0.000 0.263 271 L C 1.579 177.860 176.870 -0.982 0.000 1.122 271 L CA -0.304 54.163 54.840 -0.621 0.000 0.804 271 L CB 1.397 43.304 42.059 -0.253 0.000 1.150 271 L HN 1.008 nan 8.230 nan 0.000 0.457 272 E N 0.782 120.623 120.200 -0.598 0.000 2.110 272 E HA -0.204 4.148 4.350 0.005 0.000 0.193 272 E C 1.839 178.297 176.600 -0.236 0.000 0.988 272 E CA 1.833 57.987 56.400 -0.411 0.000 0.804 272 E CB 0.027 29.600 29.700 -0.212 0.000 0.745 272 E HN 0.910 nan 8.360 nan 0.000 0.458 273 C N 0.059 119.251 119.300 -0.180 0.000 2.425 273 C HA -0.096 4.367 4.460 0.005 0.000 0.277 273 C C 3.049 178.010 174.990 -0.048 0.000 1.280 273 C CA 1.107 60.071 59.018 -0.090 0.000 1.744 273 C CB -1.070 26.628 27.740 -0.069 0.000 1.989 273 C HN 0.524 nan 8.230 nan 0.000 0.491 274 S N 0.914 116.581 115.700 -0.055 0.000 2.368 274 S HA -0.203 4.270 4.470 0.005 0.000 0.225 274 S C 1.973 176.718 174.600 0.242 0.000 1.030 274 S CA 2.082 60.349 58.200 0.111 0.000 0.999 274 S CB -0.381 62.986 63.200 0.279 0.000 0.844 274 S HN 0.856 nan 8.310 nan 0.000 0.459 275 E N 0.322 120.760 120.200 0.396 0.000 2.077 275 E HA -0.081 4.272 4.350 0.005 0.000 0.193 275 E C 2.108 178.767 176.600 0.100 0.000 0.989 275 E CA 1.588 58.247 56.400 0.430 0.000 0.800 275 E CB -0.618 29.335 29.700 0.422 0.000 0.746 275 E HN 0.441 nan 8.360 nan 0.000 0.452 276 S N 0.994 116.715 115.700 0.035 0.000 2.345 276 S HA -0.209 4.264 4.470 0.005 0.000 0.220 276 S C 1.974 176.568 174.600 -0.011 0.000 1.031 276 S CA 1.415 59.611 58.200 -0.006 0.000 0.996 276 S CB -0.286 62.902 63.200 -0.020 0.000 0.882 276 S HN 0.409 nan 8.310 nan 0.000 0.445 277 E N 0.696 120.895 120.200 -0.001 0.000 2.051 277 E HA -0.113 4.240 4.350 0.005 0.000 0.192 277 E C 1.815 178.409 176.600 -0.011 0.000 0.991 277 E CA 0.866 57.262 56.400 -0.007 0.000 0.799 277 E CB -0.042 29.657 29.700 -0.001 0.000 0.748 277 E HN 0.240 nan 8.360 nan 0.000 0.449 278 L N 0.612 121.835 121.223 0.001 0.000 2.201 278 L HA -0.056 4.286 4.340 0.005 0.000 0.212 278 L C 0.398 177.232 176.870 -0.059 0.000 1.105 278 L CA 1.369 56.197 54.840 -0.019 0.000 0.775 278 L CB -1.453 40.600 42.059 -0.009 0.000 0.913 278 L HN 0.305 nan 8.230 nan 0.000 0.440 279 N N -0.295 118.363 118.700 -0.071 0.000 2.780 279 N HA -0.173 4.570 4.740 0.005 0.000 0.247 279 N C -0.096 175.271 175.510 -0.240 0.000 1.076 279 N CA 0.161 53.128 53.050 -0.138 0.000 0.688 279 N CB -0.661 37.745 38.487 -0.135 0.000 0.957 279 N HN 0.353 nan 8.380 nan 0.000 0.551 280 R N 0.278 120.654 120.500 -0.207 0.000 2.679 280 R HA 0.241 4.584 4.340 0.005 0.000 0.269 280 R C -0.226 175.880 176.300 -0.323 0.000 1.076 280 R CA -0.139 55.791 56.100 -0.284 0.000 1.160 280 R CB 0.299 30.358 30.300 -0.401 0.000 1.054 280 R HN 0.285 nan 8.270 nan 0.000 0.507 281 H N 0.585 119.531 119.070 -0.207 0.000 2.562 281 H HA 0.168 4.726 4.556 0.004 0.000 0.314 281 H C -0.201 175.071 175.328 -0.093 0.000 1.079 281 H CA -0.283 55.694 56.048 -0.118 0.000 1.349 281 H CB 0.964 30.673 29.762 -0.089 0.000 1.432 281 H HN 0.222 nan 8.280 nan 0.000 0.479 282 K N 3.226 123.675 120.400 0.082 0.000 2.144 282 K HA 0.405 4.728 4.320 0.005 0.000 0.270 282 K C -0.961 175.741 176.600 0.169 0.000 1.005 282 K CA -0.511 55.850 56.287 0.123 0.000 0.932 282 K CB 0.651 33.222 32.500 0.118 0.000 1.021 282 K HN 0.509 nan 8.250 nan 0.000 0.462 283 L N 4.432 125.775 121.223 0.200 0.000 2.365 283 L HA 0.313 4.656 4.340 0.005 0.000 0.273 283 L C 0.075 177.030 176.870 0.142 0.000 1.000 283 L CA -1.182 53.764 54.840 0.176 0.000 0.819 283 L CB 1.701 43.879 42.059 0.199 0.000 1.284 283 L HN 0.729 nan 8.230 nan 0.000 0.418 284 Q N 1.361 121.226 119.800 0.107 0.000 2.249 284 Q HA 0.232 4.575 4.340 0.005 0.000 0.226 284 Q C -0.944 175.102 176.000 0.076 0.000 0.983 284 Q CA -0.749 55.105 55.803 0.086 0.000 0.930 284 Q CB 1.212 29.991 28.738 0.068 0.000 1.193 284 Q HN 0.632 nan 8.270 nan 0.000 0.508 285 D N -1.252 119.188 120.400 0.066 0.000 2.360 285 D HA 0.261 4.904 4.640 0.005 0.000 0.242 285 D C 0.894 177.229 176.300 0.058 0.000 1.184 285 D CA 0.466 54.504 54.000 0.063 0.000 0.930 285 D CB 0.174 41.009 40.800 0.058 0.000 1.161 285 D HN 0.852 nan 8.370 nan 0.000 0.447 286 G N 0.450 109.287 108.800 0.062 0.000 2.162 286 G HA2 -0.288 3.674 3.960 0.005 0.000 0.260 286 G HA3 -0.288 3.674 3.960 0.005 0.000 0.260 286 G C 0.074 175.001 174.900 0.046 0.000 0.976 286 G CA 0.501 45.634 45.100 0.055 0.000 0.655 286 G HN 0.862 nan 8.290 nan 0.000 0.533 287 D N -0.873 119.554 120.400 0.045 0.000 2.383 287 D HA 0.584 5.227 4.640 0.005 0.000 0.248 287 D C 0.507 176.813 176.300 0.011 0.000 1.170 287 D CA -0.597 53.423 54.000 0.033 0.000 0.977 287 D CB 0.640 41.465 40.800 0.041 0.000 1.120 287 D HN 0.216 nan 8.370 nan 0.000 0.481 288 L N 2.059 123.277 121.223 -0.008 0.000 2.343 288 L HA 0.577 4.920 4.340 0.005 0.000 0.275 288 L C -1.506 175.306 176.870 -0.096 0.000 1.056 288 L CA -0.525 54.292 54.840 -0.038 0.000 0.804 288 L CB 1.371 43.411 42.059 -0.031 0.000 1.203 288 L HN 0.418 nan 8.230 nan 0.000 0.440 289 L N 4.086 125.238 121.223 -0.118 0.000 2.354 289 L HA 0.678 5.020 4.340 0.005 0.000 0.269 289 L C -1.430 175.367 176.870 -0.122 0.000 1.005 289 L CA -0.171 54.560 54.840 -0.182 0.000 0.819 289 L CB 1.739 43.691 42.059 -0.178 0.000 1.311 289 L HN 0.617 nan 8.230 nan 0.000 0.423 290 F N 1.232 120.978 119.950 -0.339 0.000 2.626 290 F HA 0.596 5.126 4.527 0.006 0.000 0.311 290 F C -0.686 174.972 175.800 -0.236 0.000 1.088 290 F CA -0.440 57.380 58.000 -0.300 0.000 0.949 290 F CB 2.157 40.949 39.000 -0.347 0.000 1.322 290 F HN 0.409 nan 8.300 nan 0.000 0.461 291 T N 3.380 117.243 114.554 -1.151 0.000 2.756 291 T HA 0.310 4.663 4.350 0.005 0.000 0.290 291 T C 0.695 175.103 174.700 -0.488 0.000 0.985 291 T CA -0.348 61.373 62.100 -0.632 0.000 0.955 291 T CB 0.792 69.345 68.868 -0.525 0.000 0.930 291 T HN 0.830 nan 8.240 nan 0.000 0.451 292 R N 3.232 123.637 120.500 -0.158 0.000 2.210 292 R HA 0.206 4.548 4.340 0.005 0.000 0.203 292 R C -0.469 175.584 176.300 -0.412 0.000 1.010 292 R CA 0.718 56.709 56.100 -0.182 0.000 1.008 292 R CB 0.302 30.527 30.300 -0.125 0.000 0.923 292 R HN 0.620 nan 8.270 nan 0.000 0.469 293 Y N -1.293 118.990 120.300 -0.028 0.000 2.665 293 Y HA 0.226 4.779 4.550 0.004 0.000 0.336 293 Y C 0.456 176.339 175.900 -0.028 0.000 1.085 293 Y CA -1.161 56.935 58.100 -0.006 0.000 1.096 293 Y CB 1.211 39.677 38.460 0.009 0.000 1.301 293 Y HN 0.035 nan 8.280 nan 0.000 0.493 294 N N -0.028 118.820 118.700 0.247 0.000 2.753 294 N HA -0.275 4.467 4.740 0.005 0.000 0.251 294 N C 0.808 176.357 175.510 0.064 0.000 1.097 294 N CA 0.494 53.616 53.050 0.120 0.000 0.786 294 N CB -0.719 37.809 38.487 0.068 0.000 1.137 294 N HN 1.190 nan 8.380 nan 0.000 0.566 295 G N -0.490 108.342 108.800 0.052 0.000 2.704 295 G HA2 -0.465 3.498 3.960 0.005 0.000 0.344 295 G HA3 -0.465 3.498 3.960 0.005 0.000 0.344 295 G C 0.226 175.103 174.900 -0.039 0.000 1.200 295 G CA 2.750 47.856 45.100 0.010 0.000 0.962 295 G HN 1.796 nan 8.290 nan 0.000 0.552 296 S N -2.918 112.772 115.700 -0.015 0.000 3.930 296 S HA 0.279 4.751 4.470 0.005 0.000 0.271 296 S C -0.362 174.239 174.600 0.001 0.000 1.115 296 S CA 0.155 58.338 58.200 -0.029 0.000 1.564 296 S CB 0.037 63.198 63.200 -0.064 0.000 1.666 296 S HN 1.239 nan 8.310 nan 0.000 0.316 297 L N 3.874 125.099 121.223 0.002 0.000 2.448 297 L HA 0.317 4.660 4.340 0.005 0.000 0.278 297 L C 0.943 177.840 176.870 0.044 0.000 1.201 297 L CA 0.284 55.137 54.840 0.022 0.000 1.036 297 L CB -1.265 40.806 42.059 0.021 0.000 1.325 297 L HN 0.843 nan 8.230 nan 0.000 0.441 298 E N 1.719 121.955 120.200 0.060 0.000 4.479 298 E HA -0.369 3.984 4.350 0.005 0.000 0.204 298 E C -0.160 176.521 176.600 0.135 0.000 1.503 298 E CA 0.324 56.786 56.400 0.104 0.000 2.489 298 E CB -0.676 29.094 29.700 0.115 0.000 2.112 298 E HN 0.244 nan 8.360 nan 0.000 0.447 299 F N 1.576 121.540 119.950 0.024 0.000 2.474 299 F HA 0.306 4.835 4.527 0.004 0.000 0.375 299 F C 0.117 175.942 175.800 0.041 0.000 1.090 299 F CA 0.685 58.704 58.000 0.032 0.000 1.044 299 F CB -0.026 38.993 39.000 0.033 0.000 1.018 299 F HN 0.427 nan 8.300 nan 0.000 0.560 300 V N 3.245 123.025 119.914 -0.222 0.000 3.258 300 V HA 0.732 4.855 4.120 0.005 0.000 0.298 300 V C 0.003 176.005 176.094 -0.154 0.000 1.489 300 V CA -0.663 61.538 62.300 -0.165 0.000 1.062 300 V CB 1.457 33.247 31.823 -0.055 0.000 1.116 300 V HN 0.773 nan 8.190 nan 0.000 0.464 301 G N -0.432 108.342 108.800 -0.043 0.000 2.533 301 G HA2 0.749 4.712 3.960 0.005 0.000 0.304 301 G HA3 0.749 4.712 3.960 0.005 0.000 0.304 301 G C -1.733 173.067 174.900 -0.167 0.000 1.263 301 G CA -0.682 44.432 45.100 0.024 0.000 0.964 301 G HN 0.657 nan 8.290 nan 0.000 0.479 302 V N -0.759 118.823 119.914 -0.553 0.000 2.962 302 V HA 0.745 4.868 4.120 0.005 0.000 0.313 302 V C -0.533 175.307 176.094 -0.424 0.000 1.099 302 V CA -0.708 61.358 62.300 -0.388 0.000 0.971 302 V CB 1.706 33.309 31.823 -0.367 0.000 1.028 302 V HN 1.048 nan 8.190 nan 0.000 0.430 303 C N 1.426 120.617 119.300 -0.183 0.000 3.291 303 C HA 1.026 5.489 4.460 0.005 0.000 0.316 303 C C 0.067 174.989 174.990 -0.113 0.000 1.391 303 C CA 0.426 59.379 59.018 -0.108 0.000 1.394 303 C CB 1.432 29.188 27.740 0.027 0.000 1.744 303 C HN 1.378 nan 8.230 nan 0.000 0.461 304 G N 1.265 110.001 108.800 -0.107 0.000 2.601 304 G HA2 0.570 4.533 3.960 0.005 0.000 0.291 304 G HA3 0.570 4.533 3.960 0.005 0.000 0.291 304 G C -2.394 172.436 174.900 -0.117 0.000 1.456 304 G CA -0.414 44.615 45.100 -0.119 0.000 0.804 304 G HN 0.997 nan 8.290 nan 0.000 0.499 305 L N 0.650 121.773 121.223 -0.166 0.000 2.362 305 L HA 0.679 5.022 4.340 0.005 0.000 0.275 305 L C -0.880 175.999 176.870 0.016 0.000 0.998 305 L CA -1.011 53.759 54.840 -0.116 0.000 0.820 305 L CB 1.623 43.566 42.059 -0.194 0.000 1.270 305 L HN 0.425 nan 8.230 nan 0.000 0.415 306 L N 4.579 125.842 121.223 0.067 0.000 2.397 306 L HA 0.363 4.705 4.340 0.005 0.000 0.271 306 L C 0.017 176.989 176.870 0.171 0.000 1.148 306 L CA 0.412 55.324 54.840 0.119 0.000 0.825 306 L CB 0.675 42.777 42.059 0.072 0.000 1.117 306 L HN 0.474 nan 8.230 nan 0.000 0.456 307 K N 3.599 124.081 120.400 0.137 0.000 2.207 307 K HA 0.720 5.042 4.320 0.005 0.000 0.255 307 K C -1.023 175.595 176.600 0.031 0.000 0.941 307 K CA -0.778 55.556 56.287 0.078 0.000 0.825 307 K CB 1.359 33.798 32.500 -0.101 0.000 1.119 307 K HN 0.728 nan 8.250 nan 0.000 0.430 308 K N 4.187 124.610 120.400 0.039 0.000 2.587 308 K HA 0.331 4.654 4.320 0.005 0.000 0.276 308 K C -1.920 174.711 176.600 0.051 0.000 0.956 308 K CA -0.971 55.339 56.287 0.039 0.000 0.857 308 K CB 1.370 33.898 32.500 0.046 0.000 1.431 308 K HN 0.586 nan 8.250 nan 0.000 0.420 309 L N 1.313 122.582 121.223 0.077 0.000 2.421 309 L HA 0.329 4.672 4.340 0.005 0.000 0.267 309 L C 1.105 178.037 176.870 0.104 0.000 1.036 309 L CA -0.717 54.188 54.840 0.109 0.000 0.829 309 L CB 1.731 43.891 42.059 0.169 0.000 1.437 309 L HN 1.002 nan 8.230 nan 0.000 0.488 310 Q N -1.007 118.833 119.800 0.066 0.000 2.557 310 Q HA -0.145 4.198 4.340 0.005 0.000 0.217 310 Q C 0.841 176.750 176.000 -0.151 0.000 0.978 310 Q CA 0.945 56.718 55.803 -0.050 0.000 0.950 310 Q CB 0.029 28.702 28.738 -0.109 0.000 0.991 310 Q HN 0.670 nan 8.270 nan 0.000 0.533 311 H N -0.910 118.164 119.070 0.006 0.000 2.415 311 H HA 0.130 4.689 4.556 0.004 0.000 0.297 311 H C 0.416 175.744 175.328 0.001 0.000 1.048 311 H CA 0.922 56.971 56.048 0.003 0.000 1.365 311 H CB 0.376 30.136 29.762 -0.004 0.000 1.421 311 H HN 0.191 nan 8.280 nan 0.000 0.533 312 Q N 0.268 120.128 119.800 0.100 0.000 2.544 312 Q HA 0.331 4.673 4.340 0.005 0.000 0.291 312 Q C -1.369 174.645 176.000 0.022 0.000 1.068 312 Q CA -1.044 54.783 55.803 0.039 0.000 0.785 312 Q CB 2.256 31.001 28.738 0.012 0.000 1.481 312 Q HN 0.509 nan 8.270 nan 0.000 0.430 313 N N 0.824 119.513 118.700 -0.019 0.000 2.825 313 N HA 0.596 5.339 4.740 0.005 0.000 0.253 313 N C -1.794 173.678 175.510 -0.063 0.000 1.426 313 N CA -0.800 52.263 53.050 0.022 0.000 0.851 313 N CB 1.726 40.281 38.487 0.114 0.000 1.470 313 N HN 0.500 nan 8.380 nan 0.000 0.517 314 L N 0.549 121.814 121.223 0.069 0.000 2.388 314 L HA 0.681 5.024 4.340 0.005 0.000 0.264 314 L C -1.720 175.331 176.870 0.300 0.000 0.998 314 L CA -0.834 54.069 54.840 0.104 0.000 0.817 314 L CB 2.465 44.574 42.059 0.083 0.000 1.338 314 L HN 0.665 nan 8.230 nan 0.000 0.414 315 L N 2.879 124.323 121.223 0.368 0.000 2.354 315 L HA 0.650 4.993 4.340 0.005 0.000 0.264 315 L C -1.447 175.514 176.870 0.152 0.000 1.008 315 L CA -0.559 54.400 54.840 0.199 0.000 0.819 315 L CB 2.124 44.147 42.059 -0.060 0.000 1.339 315 L HN 0.755 nan 8.230 nan 0.000 0.420 316 Y N 1.567 121.839 120.300 -0.046 0.000 2.790 316 Y HA 0.854 5.407 4.550 0.004 0.000 0.323 316 Y C -2.964 172.902 175.900 -0.058 0.000 1.230 316 Y CA -2.807 55.273 58.100 -0.033 0.000 1.121 316 Y CB 0.012 38.471 38.460 -0.002 0.000 1.328 316 Y HN 0.274 nan 8.280 nan 0.000 0.514 317 P HA 0.269 nan 4.420 nan 0.000 0.310 317 P C -0.642 176.706 177.300 0.080 0.000 1.309 317 P CA -0.115 62.987 63.100 0.003 0.000 0.769 317 P CB 1.548 33.279 31.700 0.051 0.000 1.327 318 D N -0.835 119.608 120.400 0.071 0.000 2.144 318 D HA -0.156 4.487 4.640 0.005 0.000 0.199 318 D C 1.830 178.308 176.300 0.297 0.000 0.984 318 D CA 1.453 55.540 54.000 0.146 0.000 0.834 318 D CB -0.316 40.556 40.800 0.119 0.000 0.955 318 D HN 0.386 nan 8.370 nan 0.000 0.465 319 K N -0.299 120.276 120.400 0.291 0.000 2.209 319 K HA -0.028 4.294 4.320 0.005 0.000 0.204 319 K C 0.472 177.238 176.600 0.277 0.000 1.048 319 K CA 0.429 56.968 56.287 0.420 0.000 0.940 319 K CB 0.092 32.732 32.500 0.233 0.000 0.729 319 K HN 0.154 nan 8.250 nan 0.000 0.451 320 L N 0.657 122.050 121.223 0.285 0.000 2.334 320 L HA 0.485 4.828 4.340 0.005 0.000 0.270 320 L C -0.883 176.125 176.870 0.230 0.000 1.018 320 L CA -0.851 54.070 54.840 0.134 0.000 0.811 320 L CB 1.372 43.430 42.059 -0.001 0.000 1.271 320 L HN 0.005 nan 8.230 nan 0.000 0.443 321 I N 2.852 123.418 120.570 -0.007 0.000 2.689 321 I HA 0.478 4.651 4.170 0.005 0.000 0.299 321 I C -1.008 175.017 176.117 -0.153 0.000 1.059 321 I CA -0.685 60.654 61.300 0.066 0.000 1.055 321 I CB 1.744 39.799 38.000 0.092 0.000 1.243 321 I HN 0.681 nan 8.210 nan 0.000 0.425 322 R N 5.184 125.663 120.500 -0.034 0.000 2.803 322 R HA 0.874 5.217 4.340 0.005 0.000 0.276 322 R C -1.755 174.506 176.300 -0.065 0.000 0.978 322 R CA -0.642 55.404 56.100 -0.091 0.000 0.939 322 R CB 2.050 32.404 30.300 0.090 0.000 1.179 322 R HN 0.703 nan 8.270 nan 0.000 0.472 323 A N 3.179 125.955 122.820 -0.073 0.000 2.393 323 A HA 0.538 4.860 4.320 0.005 0.000 0.306 323 A C -1.286 176.290 177.584 -0.014 0.000 1.050 323 A CA -0.797 51.206 52.037 -0.056 0.000 0.724 323 A CB 1.493 20.444 19.000 -0.081 0.000 1.248 323 A HN 0.801 nan 8.150 nan 0.000 0.424 324 R N 2.831 123.331 120.500 -0.001 0.000 2.534 324 R HA 0.648 4.991 4.340 0.005 0.000 0.301 324 R C -1.451 174.860 176.300 0.019 0.000 0.961 324 R CA -0.648 55.462 56.100 0.017 0.000 0.871 324 R CB 0.972 31.285 30.300 0.022 0.000 1.170 324 R HN 0.723 nan 8.270 nan 0.000 0.446 325 L N 3.382 124.621 121.223 0.027 0.000 2.380 325 L HA 0.122 4.464 4.340 0.005 0.000 0.273 325 L C 1.701 178.582 176.870 0.018 0.000 1.138 325 L CA -0.135 54.721 54.840 0.026 0.000 0.832 325 L CB 1.488 43.566 42.059 0.031 0.000 1.124 325 L HN 0.868 nan 8.230 nan 0.000 0.454 326 T N 1.815 116.377 114.554 0.013 0.000 2.737 326 T HA -0.082 4.271 4.350 0.005 0.000 0.265 326 T C 0.902 175.607 174.700 0.008 0.000 1.038 326 T CA 1.918 64.023 62.100 0.009 0.000 1.144 326 T CB 0.215 69.087 68.868 0.007 0.000 0.866 326 T HN 0.847 nan 8.240 nan 0.000 0.434 327 K N -0.758 119.645 120.400 0.006 0.000 1.636 327 K HA 0.187 4.510 4.320 0.005 0.000 0.293 327 K C -0.810 175.789 176.600 -0.002 0.000 0.829 327 K CA -0.367 55.921 56.287 0.002 0.000 0.384 327 K CB -0.685 31.814 32.500 -0.002 0.000 3.022 327 K HN -0.189 nan 8.250 nan 0.000 1.074 328 D N 1.778 122.171 120.400 -0.012 0.000 2.999 328 D HA 0.154 4.797 4.640 0.005 0.000 0.276 328 D C -1.025 175.260 176.300 -0.025 0.000 1.481 328 D CA 1.444 55.431 54.000 -0.022 0.000 1.095 328 D CB -0.580 40.200 40.800 -0.032 0.000 1.165 328 D HN 0.736 nan 8.370 nan 0.000 0.599 329 A N 3.613 126.424 122.820 -0.015 0.000 2.583 329 A HA 0.502 4.825 4.320 0.005 0.000 0.292 329 A C -1.705 175.887 177.584 0.013 0.000 1.045 329 A CA -0.842 51.191 52.037 -0.007 0.000 0.672 329 A CB 0.893 19.901 19.000 0.015 0.000 1.283 329 A HN 0.452 nan 8.150 nan 0.000 0.419 330 L N 3.199 124.444 121.223 0.036 0.000 2.342 330 L HA 0.543 4.886 4.340 0.005 0.000 0.276 330 L C -1.593 175.345 176.870 0.113 0.000 0.997 330 L CA -2.477 52.400 54.840 0.062 0.000 0.838 330 L CB 2.511 44.601 42.059 0.052 0.000 1.224 330 L HN 0.608 nan 8.230 nan 0.000 0.416 331 P HA -0.194 nan 4.420 nan 0.000 0.216 331 P C 0.728 178.088 177.300 0.100 0.000 1.153 331 P CA 1.292 64.450 63.100 0.096 0.000 0.858 331 P CB 0.536 32.275 31.700 0.065 0.000 0.789 332 E N -1.101 119.148 120.200 0.083 0.000 2.110 332 E HA -0.185 4.168 4.350 0.005 0.000 0.193 332 E C 2.131 178.780 176.600 0.081 0.000 0.988 332 E CA 0.956 57.388 56.400 0.054 0.000 0.804 332 E CB -1.229 28.495 29.700 0.040 0.000 0.745 332 E HN 0.333 nan 8.360 nan 0.000 0.458 333 Y N 0.569 120.885 120.300 0.027 0.000 2.145 333 Y HA -0.178 4.375 4.550 0.005 0.000 0.286 333 Y C 2.093 178.025 175.900 0.054 0.000 1.145 333 Y CA 1.518 59.638 58.100 0.033 0.000 1.148 333 Y CB -0.203 38.260 38.460 0.006 0.000 0.981 333 Y HN 0.073 nan 8.280 nan 0.000 0.507 334 I N 0.051 120.675 120.570 0.089 0.000 2.252 334 I HA -0.271 3.902 4.170 0.005 0.000 0.245 334 I C 2.496 178.666 176.117 0.090 0.000 1.102 334 I CA 1.887 63.188 61.300 0.001 0.000 1.385 334 I CB -0.348 37.751 38.000 0.164 0.000 1.064 334 I HN 0.429 nan 8.210 nan 0.000 0.414 335 E N 0.639 120.950 120.200 0.186 0.000 2.085 335 E HA -0.298 4.054 4.350 0.005 0.000 0.194 335 E C 2.183 178.861 176.600 0.130 0.000 0.994 335 E CA 1.649 58.197 56.400 0.246 0.000 0.801 335 E CB -0.144 29.597 29.700 0.068 0.000 0.743 335 E HN 0.501 nan 8.360 nan 0.000 0.453 336 I N 0.369 120.923 120.570 -0.027 0.000 2.286 336 I HA -0.202 3.970 4.170 0.005 0.000 0.248 336 I C 1.948 178.010 176.117 -0.092 0.000 1.115 336 I CA 1.051 62.309 61.300 -0.071 0.000 1.392 336 I CB -0.371 37.573 38.000 -0.092 0.000 1.065 336 I HN 0.218 nan 8.210 nan 0.000 0.418 337 F N 0.368 120.111 119.950 -0.345 0.000 2.134 337 F HA -0.268 4.262 4.527 0.005 0.000 0.299 337 F C 2.027 177.668 175.800 -0.265 0.000 1.097 337 F CA 1.753 59.514 58.000 -0.397 0.000 1.264 337 F CB -0.545 38.088 39.000 -0.611 0.000 1.001 337 F HN 0.068 nan 8.300 nan 0.000 0.479 338 F N -0.253 119.716 119.950 0.032 0.000 2.102 338 F HA -0.182 4.347 4.527 0.005 0.000 0.298 338 F C 2.999 178.744 175.800 -0.091 0.000 1.105 338 F CA 1.720 59.718 58.000 -0.004 0.000 1.239 338 F CB -1.422 37.627 39.000 0.083 0.000 0.991 338 F HN -0.009 nan 8.300 nan 0.000 0.474 339 S N -0.074 115.701 115.700 0.124 0.000 2.474 339 S HA -0.094 4.379 4.470 0.005 0.000 0.235 339 S C 1.107 175.682 174.600 -0.042 0.000 0.997 339 S CA 0.480 58.706 58.200 0.043 0.000 0.949 339 S CB -0.916 62.297 63.200 0.021 0.000 0.766 339 S HN 0.361 nan 8.310 nan 0.000 0.517 340 S N 1.501 117.111 115.700 -0.151 0.000 2.563 340 S HA 0.171 4.643 4.470 0.005 0.000 0.284 340 S C -1.856 172.650 174.600 -0.157 0.000 1.331 340 S CA -0.842 57.247 58.200 -0.185 0.000 1.047 340 S CB 0.384 63.380 63.200 -0.339 0.000 0.859 340 S HN 0.148 nan 8.310 nan 0.000 0.514 341 P HA -0.009 nan 4.420 nan 0.000 0.223 341 P C 1.669 178.921 177.300 -0.080 0.000 1.151 341 P CA 0.900 63.959 63.100 -0.067 0.000 0.787 341 P CB -0.070 31.607 31.700 -0.038 0.000 0.788 342 S N -0.365 115.259 115.700 -0.127 0.000 2.382 342 S HA -0.171 4.301 4.470 0.005 0.000 0.228 342 S C 1.944 176.482 174.600 -0.104 0.000 1.027 342 S CA 1.375 59.513 58.200 -0.104 0.000 0.991 342 S CB -0.863 62.262 63.200 -0.125 0.000 0.823 342 S HN 0.077 nan 8.310 nan 0.000 0.469 343 A N 2.306 125.007 122.820 -0.199 0.000 1.933 343 A HA -0.071 4.252 4.320 0.005 0.000 0.218 343 A C 2.222 179.791 177.584 -0.025 0.000 1.175 343 A CA 1.172 53.135 52.037 -0.124 0.000 0.628 343 A CB -0.543 18.355 19.000 -0.170 0.000 0.814 343 A HN 0.467 nan 8.150 nan 0.000 0.444 344 R N 0.077 120.558 120.500 -0.031 0.000 2.073 344 R HA -0.149 4.194 4.340 0.005 0.000 0.234 344 R C 1.984 178.301 176.300 0.030 0.000 1.134 344 R CA 1.601 57.701 56.100 -0.001 0.000 0.952 344 R CB -1.492 28.805 30.300 -0.005 0.000 0.850 344 R HN 0.832 nan 8.270 nan 0.000 0.433 345 N N 0.270 118.984 118.700 0.023 0.000 2.120 345 N HA -0.128 4.614 4.740 0.005 0.000 0.188 345 N C 1.676 177.228 175.510 0.069 0.000 1.024 345 N CA 1.102 54.178 53.050 0.042 0.000 0.852 345 N CB 0.036 38.538 38.487 0.025 0.000 1.003 345 N HN 0.211 nan 8.380 nan 0.000 0.424 346 A N 1.303 124.164 122.820 0.067 0.000 1.902 346 A HA -0.179 4.144 4.320 0.005 0.000 0.217 346 A C 2.204 179.871 177.584 0.138 0.000 1.181 346 A CA 1.244 53.339 52.037 0.096 0.000 0.623 346 A CB -0.663 18.401 19.000 0.106 0.000 0.818 346 A HN 0.470 nan 8.150 nan 0.000 0.443 347 M N -1.297 118.391 119.600 0.146 0.000 2.117 347 M HA -0.131 4.351 4.480 0.005 0.000 0.262 347 M C 2.307 178.846 176.300 0.399 0.000 1.065 347 M CA 2.215 57.656 55.300 0.236 0.000 1.114 347 M CB -0.164 32.471 32.600 0.058 0.000 1.361 347 M HN 0.588 nan 8.290 nan 0.000 0.408 348 M N -0.216 119.555 119.600 0.284 0.000 2.117 348 M HA -0.257 4.226 4.480 0.005 0.000 0.262 348 M C 1.752 178.155 176.300 0.171 0.000 1.065 348 M CA 2.037 57.511 55.300 0.291 0.000 1.114 348 M CB -0.483 32.222 32.600 0.175 0.000 1.361 348 M HN 0.456 nan 8.290 nan 0.000 0.408 349 N N -0.761 118.015 118.700 0.126 0.000 2.084 349 N HA -0.220 4.522 4.740 0.005 0.000 0.190 349 N C 2.034 177.588 175.510 0.073 0.000 1.030 349 N CA 1.461 54.559 53.050 0.080 0.000 0.849 349 N CB -0.106 38.421 38.487 0.066 0.000 1.012 349 N HN 0.547 nan 8.380 nan 0.000 0.423 350 C N 0.563 119.929 119.300 0.110 0.000 2.432 350 C HA 0.066 4.529 4.460 0.005 0.000 0.277 350 C C 0.888 175.893 174.990 0.024 0.000 1.249 350 C CA 0.389 59.461 59.018 0.090 0.000 1.725 350 C CB -0.613 27.211 27.740 0.140 0.000 2.028 350 C HN 0.153 nan 8.230 nan 0.000 0.477 351 V N 2.053 121.958 119.914 -0.015 0.000 2.444 351 V HA 0.367 4.490 4.120 0.005 0.000 0.294 351 V C -0.290 175.613 176.094 -0.319 0.000 1.022 351 V CA -0.509 61.615 62.300 -0.294 0.000 0.850 351 V CB 1.511 32.869 31.823 -0.774 0.000 0.992 351 V HN 0.377 nan 8.190 nan 0.000 0.426 352 K N 1.171 121.444 120.400 -0.213 0.000 2.209 352 K HA 0.438 4.761 4.320 0.005 0.000 0.238 352 K C 0.369 176.862 176.600 -0.179 0.000 1.028 352 K CA -0.548 55.665 56.287 -0.123 0.000 0.935 352 K CB 0.762 33.227 32.500 -0.060 0.000 1.162 352 K HN 0.647 nan 8.250 nan 0.000 0.485 353 T N 0.423 114.934 114.554 -0.072 0.000 2.867 353 T HA 0.028 4.380 4.350 0.005 0.000 0.297 353 T C -0.150 174.507 174.700 -0.071 0.000 0.989 353 T CA 0.535 62.603 62.100 -0.053 0.000 1.159 353 T CB -0.001 68.871 68.868 0.006 0.000 0.928 353 T HN 0.553 nan 8.240 nan 0.000 0.538 354 T N 2.303 116.805 114.554 -0.087 0.000 2.626 354 T HA 0.418 4.771 4.350 0.005 0.000 0.279 354 T C 1.469 176.150 174.700 -0.033 0.000 0.983 354 T CA 0.127 62.187 62.100 -0.068 0.000 1.059 354 T CB 1.033 69.841 68.868 -0.100 0.000 1.396 354 T HN 0.540 nan 8.240 nan 0.000 0.519 355 S N -0.258 115.430 115.700 -0.021 0.000 2.353 355 S HA 0.103 4.575 4.470 0.005 0.000 0.222 355 S C 1.206 175.814 174.600 0.015 0.000 1.035 355 S CA 1.690 59.892 58.200 0.003 0.000 1.025 355 S CB -1.150 62.053 63.200 0.006 0.000 0.902 355 S HN 0.926 nan 8.310 nan 0.000 0.440 356 G N 2.025 110.826 108.800 0.002 0.000 2.396 356 G HA2 0.446 4.409 3.960 0.005 0.000 0.292 356 G HA3 0.446 4.409 3.960 0.005 0.000 0.292 356 G C -0.568 174.347 174.900 0.024 0.000 1.106 356 G CA -0.213 44.902 45.100 0.025 0.000 1.055 356 G HN 0.497 nan 8.290 nan 0.000 0.424 357 Q N 1.889 121.736 119.800 0.079 0.000 2.590 357 Q HA 0.308 4.650 4.340 0.005 0.000 0.295 357 Q C -0.341 175.752 176.000 0.154 0.000 0.973 357 Q CA -0.797 55.079 55.803 0.122 0.000 0.768 357 Q CB 1.227 30.008 28.738 0.072 0.000 1.479 357 Q HN 0.342 nan 8.270 nan 0.000 0.419 358 K N -0.738 119.772 120.400 0.184 0.000 3.129 358 K HA -0.168 4.154 4.320 0.005 0.000 0.273 358 K C -0.479 176.168 176.600 0.079 0.000 1.123 358 K CA 1.224 57.589 56.287 0.129 0.000 0.800 358 K CB -1.749 30.827 32.500 0.127 0.000 1.238 358 K HN 0.891 nan 8.250 nan 0.000 0.492 359 G N -0.273 108.582 108.800 0.092 0.000 2.547 359 G HA2 0.587 4.550 3.960 0.005 0.000 0.291 359 G HA3 0.587 4.550 3.960 0.005 0.000 0.291 359 G C -1.554 173.392 174.900 0.077 0.000 1.471 359 G CA -0.752 44.308 45.100 -0.067 0.000 0.798 359 G HN 0.105 nan 8.290 nan 0.000 0.504 360 I N 1.276 121.851 120.570 0.007 0.000 2.433 360 I HA 0.579 4.751 4.170 0.005 0.000 0.292 360 I C 0.684 176.835 176.117 0.056 0.000 1.001 360 I CA -0.726 60.625 61.300 0.084 0.000 1.119 360 I CB 1.881 39.906 38.000 0.042 0.000 1.289 360 I HN 0.713 nan 8.210 nan 0.000 0.438 361 S N 4.543 120.308 115.700 0.109 0.000 2.617 361 S HA 0.328 4.801 4.470 0.005 0.000 0.269 361 S C 1.158 175.771 174.600 0.021 0.000 1.292 361 S CA -0.081 58.152 58.200 0.055 0.000 1.010 361 S CB 1.534 64.774 63.200 0.067 0.000 0.944 361 S HN 0.851 nan 8.310 nan 0.000 0.536 362 G N 0.851 109.653 108.800 0.003 0.000 2.422 362 G HA2 -0.205 3.758 3.960 0.005 0.000 0.218 362 G HA3 -0.205 3.758 3.960 0.005 0.000 0.218 362 G C 1.254 176.145 174.900 -0.015 0.000 1.146 362 G CA 0.861 45.949 45.100 -0.019 0.000 0.769 362 G HN 0.799 nan 8.290 nan 0.000 0.547 363 K N 0.283 120.686 120.400 0.005 0.000 2.057 363 K HA -0.120 4.203 4.320 0.005 0.000 0.207 363 K C 1.959 178.575 176.600 0.027 0.000 1.049 363 K CA 1.589 57.882 56.287 0.009 0.000 0.931 363 K CB -0.106 32.405 32.500 0.018 0.000 0.714 363 K HN 0.107 nan 8.250 nan 0.000 0.440 364 D N 0.865 121.296 120.400 0.052 0.000 2.117 364 D HA -0.186 4.457 4.640 0.005 0.000 0.197 364 D C 1.855 178.183 176.300 0.047 0.000 0.987 364 D CA 1.064 55.116 54.000 0.087 0.000 0.829 364 D CB -0.141 40.760 40.800 0.168 0.000 0.961 364 D HN 0.307 nan 8.370 nan 0.000 0.460 365 I N 0.571 121.130 120.570 -0.018 0.000 2.252 365 I HA -0.270 3.902 4.170 0.005 0.000 0.245 365 I C 1.905 178.014 176.117 -0.014 0.000 1.102 365 I CA 1.307 62.564 61.300 -0.072 0.000 1.385 365 I CB 0.146 38.029 38.000 -0.195 0.000 1.064 365 I HN -0.100 nan 8.210 nan 0.000 0.414 366 K N -0.114 120.275 120.400 -0.018 0.000 2.057 366 K HA -0.173 4.150 4.320 0.005 0.000 0.207 366 K C 2.198 178.813 176.600 0.024 0.000 1.049 366 K CA 1.655 57.932 56.287 -0.016 0.000 0.931 366 K CB -0.308 32.162 32.500 -0.050 0.000 0.714 366 K HN 0.216 nan 8.250 nan 0.000 0.440 367 S N 0.911 116.639 115.700 0.045 0.000 2.515 367 S HA -0.113 4.360 4.470 0.005 0.000 0.231 367 S C 0.737 175.418 174.600 0.136 0.000 0.987 367 S CA 0.257 58.509 58.200 0.087 0.000 0.936 367 S CB -0.098 63.153 63.200 0.085 0.000 0.766 367 S HN 0.249 nan 8.310 nan 0.000 0.528 368 Q N 1.345 121.222 119.800 0.127 0.000 2.349 368 Q HA 0.101 4.444 4.340 0.005 0.000 0.287 368 Q C -0.783 175.342 176.000 0.207 0.000 1.044 368 Q CA 0.039 55.943 55.803 0.168 0.000 0.918 368 Q CB 0.639 29.476 28.738 0.166 0.000 1.242 368 Q HN 0.192 nan 8.270 nan 0.000 0.405 369 V N 4.596 124.680 119.914 0.283 0.000 2.583 369 V HA 0.411 4.533 4.120 0.005 0.000 0.287 369 V C -0.050 176.229 176.094 0.308 0.000 1.051 369 V CA -0.099 62.467 62.300 0.445 0.000 1.010 369 V CB 1.219 33.283 31.823 0.402 0.000 0.988 369 V HN 0.622 nan 8.190 nan 0.000 0.478 370 V N 5.995 126.060 119.914 0.251 0.000 3.147 370 V HA 0.548 4.671 4.120 0.005 0.000 0.299 370 V C -0.877 175.170 176.094 -0.078 0.000 1.302 370 V CA -0.764 61.469 62.300 -0.111 0.000 1.015 370 V CB 2.381 34.026 31.823 -0.296 0.000 1.086 370 V HN 0.853 nan 8.190 nan 0.000 0.437 371 L N 3.754 124.869 121.223 -0.180 0.000 2.399 371 L HA 0.731 5.073 4.340 0.005 0.000 0.265 371 L C -0.994 175.789 176.870 -0.146 0.000 1.089 371 L CA -0.632 54.167 54.840 -0.068 0.000 0.802 371 L CB 1.478 43.519 42.059 -0.029 0.000 1.180 371 L HN 0.615 nan 8.230 nan 0.000 0.454 372 L N 3.474 124.626 121.223 -0.119 0.000 2.388 372 L HA 0.649 4.992 4.340 0.005 0.000 0.267 372 L C -2.663 174.131 176.870 -0.126 0.000 0.995 372 L CA -1.568 53.187 54.840 -0.142 0.000 0.864 372 L CB 1.194 43.162 42.059 -0.152 0.000 1.216 372 L HN 0.577 nan 8.230 nan 0.000 0.430 373 P HA 0.496 nan 4.420 nan 0.000 0.279 373 P C -2.711 174.498 177.300 -0.152 0.000 1.276 373 P CA -1.432 61.566 63.100 -0.170 0.000 0.801 373 P CB 0.188 31.728 31.700 -0.266 0.000 1.127 374 P HA 0.034 nan 4.420 nan 0.000 0.274 374 P C 0.811 178.037 177.300 -0.123 0.000 1.246 374 P CA -0.062 62.974 63.100 -0.107 0.000 0.795 374 P CB 0.533 32.178 31.700 -0.091 0.000 1.006 375 V N 1.142 121.000 119.914 -0.093 0.000 2.295 375 V HA -0.258 3.865 4.120 0.005 0.000 0.246 375 V C 2.567 178.609 176.094 -0.087 0.000 1.049 375 V CA 2.410 64.659 62.300 -0.085 0.000 1.024 375 V CB -1.214 30.575 31.823 -0.056 0.000 0.648 375 V HN 0.579 nan 8.190 nan 0.000 0.447 376 K N 0.637 120.991 120.400 -0.077 0.000 2.057 376 K HA -0.208 4.115 4.320 0.005 0.000 0.207 376 K C 2.173 178.723 176.600 -0.084 0.000 1.049 376 K CA 1.927 58.173 56.287 -0.068 0.000 0.931 376 K CB -0.389 32.075 32.500 -0.060 0.000 0.714 376 K HN 0.560 nan 8.250 nan 0.000 0.440 377 E N -0.000 120.134 120.200 -0.110 0.000 2.110 377 E HA -0.228 4.124 4.350 0.005 0.000 0.193 377 E C 1.923 178.428 176.600 -0.159 0.000 0.988 377 E CA 1.194 57.520 56.400 -0.123 0.000 0.804 377 E CB 0.039 29.655 29.700 -0.140 0.000 0.745 377 E HN 0.435 nan 8.360 nan 0.000 0.458 378 Q N -0.117 119.550 119.800 -0.221 0.000 2.084 378 Q HA -0.161 4.181 4.340 0.005 0.000 0.202 378 Q C 2.217 178.139 176.000 -0.130 0.000 0.978 378 Q CA 1.361 56.970 55.803 -0.323 0.000 0.844 378 Q CB -0.159 28.381 28.738 -0.330 0.000 0.898 378 Q HN 0.318 nan 8.270 nan 0.000 0.426 379 A N 1.387 124.163 122.820 -0.074 0.000 1.902 379 A HA -0.234 4.088 4.320 0.005 0.000 0.217 379 A C 1.847 179.427 177.584 -0.006 0.000 1.181 379 A CA 1.511 53.536 52.037 -0.020 0.000 0.623 379 A CB -0.392 18.596 19.000 -0.020 0.000 0.818 379 A HN 0.337 nan 8.150 nan 0.000 0.443 380 E N -0.299 119.885 120.200 -0.027 0.000 2.077 380 E HA -0.156 4.196 4.350 0.005 0.000 0.193 380 E C 1.897 178.500 176.600 0.005 0.000 0.989 380 E CA 1.296 57.686 56.400 -0.016 0.000 0.800 380 E CB -0.313 29.368 29.700 -0.031 0.000 0.746 380 E HN 0.710 nan 8.360 nan 0.000 0.452 381 I N 0.725 121.305 120.570 0.018 0.000 2.226 381 I HA -0.248 3.925 4.170 0.005 0.000 0.245 381 I C 2.363 178.556 176.117 0.127 0.000 1.100 381 I CA 0.778 62.129 61.300 0.085 0.000 1.374 381 I CB -0.231 37.867 38.000 0.163 0.000 1.057 381 I HN -0.015 nan 8.210 nan 0.000 0.413 382 V N 0.711 120.715 119.914 0.149 0.000 2.343 382 V HA -0.247 3.876 4.120 0.005 0.000 0.247 382 V C 2.659 178.807 176.094 0.089 0.000 1.051 382 V CA 1.620 64.008 62.300 0.147 0.000 1.036 382 V CB -0.818 31.087 31.823 0.138 0.000 0.654 382 V HN 0.402 nan 8.190 nan 0.000 0.451 383 R N 0.353 120.886 120.500 0.057 0.000 2.081 383 R HA -0.144 4.199 4.340 0.005 0.000 0.235 383 R C 2.432 178.753 176.300 0.035 0.000 1.131 383 R CA 1.846 57.970 56.100 0.041 0.000 0.960 383 R CB -0.572 29.740 30.300 0.021 0.000 0.856 383 R HN 0.485 nan 8.270 nan 0.000 0.436 384 R N -0.074 120.432 120.500 0.010 0.000 2.073 384 R HA -0.087 4.256 4.340 0.005 0.000 0.234 384 R C 2.213 178.504 176.300 -0.016 0.000 1.134 384 R CA 1.697 57.771 56.100 -0.043 0.000 0.952 384 R CB -0.173 30.064 30.300 -0.105 0.000 0.850 384 R HN 0.066 nan 8.270 nan 0.000 0.433 385 V N 1.088 121.038 119.914 0.060 0.000 2.295 385 V HA -0.227 3.896 4.120 0.005 0.000 0.246 385 V C 2.325 178.621 176.094 0.336 0.000 1.049 385 V CA 2.214 64.621 62.300 0.179 0.000 1.024 385 V CB -0.591 31.367 31.823 0.226 0.000 0.648 385 V HN 0.482 nan 8.190 nan 0.000 0.447 386 E N -0.163 120.165 120.200 0.213 0.000 2.110 386 E HA -0.298 4.054 4.350 0.005 0.000 0.193 386 E C 2.313 179.052 176.600 0.231 0.000 0.988 386 E CA 1.490 58.013 56.400 0.205 0.000 0.804 386 E CB -0.092 29.662 29.700 0.089 0.000 0.745 386 E HN 0.687 nan 8.360 nan 0.000 0.458 387 Q N 0.537 120.423 119.800 0.143 0.000 2.124 387 Q HA -0.173 4.170 4.340 0.005 0.000 0.202 387 Q C 2.380 178.460 176.000 0.133 0.000 0.977 387 Q CA 1.203 57.074 55.803 0.113 0.000 0.850 387 Q CB -0.119 28.650 28.738 0.051 0.000 0.901 387 Q HN 0.431 nan 8.270 nan 0.000 0.429 388 L N -0.176 121.099 121.223 0.088 0.000 2.046 388 L HA -0.168 4.175 4.340 0.005 0.000 0.208 388 L C 1.912 178.802 176.870 0.032 0.000 1.077 388 L CA 1.162 56.005 54.840 0.005 0.000 0.747 388 L CB -0.221 41.750 42.059 -0.147 0.000 0.896 388 L HN 0.266 nan 8.230 nan 0.000 0.432 389 F N 0.156 120.150 119.950 0.074 0.000 2.134 389 F HA -0.215 4.315 4.527 0.004 0.000 0.299 389 F C 2.646 178.503 175.800 0.096 0.000 1.097 389 F CA 1.347 59.395 58.000 0.079 0.000 1.264 389 F CB -0.826 38.208 39.000 0.057 0.000 1.001 389 F HN 0.164 nan 8.300 nan 0.000 0.479 390 A N -0.935 122.049 122.820 0.274 0.000 1.933 390 A HA -0.274 4.049 4.320 0.005 0.000 0.218 390 A C 2.052 179.722 177.584 0.144 0.000 1.175 390 A CA 1.601 53.747 52.037 0.182 0.000 0.628 390 A CB -1.456 17.632 19.000 0.148 0.000 0.814 390 A HN 0.512 nan 8.150 nan 0.000 0.444 391 Y N 0.640 120.980 120.300 0.066 0.000 2.181 391 Y HA -0.113 4.440 4.550 0.005 0.000 0.288 391 Y C 2.621 178.565 175.900 0.072 0.000 1.146 391 Y CA 1.286 59.415 58.100 0.048 0.000 1.164 391 Y CB -0.463 38.005 38.460 0.013 0.000 0.982 391 Y HN 0.313 nan 8.280 nan 0.000 0.515 392 A N 0.088 122.986 122.820 0.130 0.000 1.933 392 A HA -0.202 4.121 4.320 0.005 0.000 0.218 392 A C 1.895 179.549 177.584 0.118 0.000 1.175 392 A CA 2.035 54.150 52.037 0.129 0.000 0.628 392 A CB -0.813 18.247 19.000 0.100 0.000 0.814 392 A HN 0.537 nan 8.150 nan 0.000 0.444 393 D N -1.165 119.284 120.400 0.083 0.000 2.117 393 D HA -0.102 4.541 4.640 0.005 0.000 0.197 393 D C 2.044 178.323 176.300 -0.035 0.000 0.987 393 D CA 1.815 55.849 54.000 0.057 0.000 0.829 393 D CB -0.713 40.130 40.800 0.072 0.000 0.961 393 D HN 0.403 nan 8.370 nan 0.000 0.460 394 T N 0.291 114.773 114.554 -0.120 0.000 2.746 394 T HA -0.096 4.256 4.350 0.005 0.000 0.267 394 T C 2.041 176.615 174.700 -0.210 0.000 1.039 394 T CA 0.559 62.560 62.100 -0.165 0.000 1.142 394 T CB -0.330 68.416 68.868 -0.203 0.000 0.866 394 T HN 0.131 nan 8.240 nan 0.000 0.444 395 I N 0.235 120.612 120.570 -0.322 0.000 2.286 395 I HA -0.140 4.033 4.170 0.005 0.000 0.248 395 I C 2.373 178.419 176.117 -0.118 0.000 1.115 395 I CA 1.692 62.866 61.300 -0.210 0.000 1.392 395 I CB -0.149 37.784 38.000 -0.112 0.000 1.065 395 I HN 0.396 nan 8.210 nan 0.000 0.418 396 E N 0.599 120.734 120.200 -0.110 0.000 2.085 396 E HA -0.281 4.072 4.350 0.005 0.000 0.194 396 E C 2.135 178.660 176.600 -0.125 0.000 0.994 396 E CA 1.422 57.714 56.400 -0.179 0.000 0.801 396 E CB -0.055 29.558 29.700 -0.146 0.000 0.743 396 E HN 0.508 nan 8.360 nan 0.000 0.453 397 K N 0.713 121.060 120.400 -0.089 0.000 2.097 397 K HA -0.205 4.118 4.320 0.005 0.000 0.206 397 K C 2.302 178.862 176.600 -0.065 0.000 1.049 397 K CA 1.203 57.450 56.287 -0.067 0.000 0.933 397 K CB -0.106 32.364 32.500 -0.051 0.000 0.717 397 K HN 0.098 nan 8.250 nan 0.000 0.442 398 Q N 0.962 120.719 119.800 -0.072 0.000 2.084 398 Q HA -0.160 4.182 4.340 0.005 0.000 0.202 398 Q C 1.977 177.945 176.000 -0.052 0.000 0.978 398 Q CA 1.427 57.198 55.803 -0.055 0.000 0.844 398 Q CB 0.104 28.811 28.738 -0.051 0.000 0.898 398 Q HN 0.112 nan 8.270 nan 0.000 0.426 399 V N 1.490 121.361 119.914 -0.072 0.000 2.343 399 V HA -0.294 3.829 4.120 0.005 0.000 0.247 399 V C 1.766 177.822 176.094 -0.065 0.000 1.051 399 V CA 2.215 64.472 62.300 -0.072 0.000 1.036 399 V CB -0.863 30.892 31.823 -0.114 0.000 0.654 399 V HN 0.467 nan 8.190 nan 0.000 0.451 400 N N 1.204 119.862 118.700 -0.070 0.000 2.084 400 N HA -0.200 4.543 4.740 0.005 0.000 0.190 400 N C 1.731 177.215 175.510 -0.042 0.000 1.030 400 N CA 1.582 54.598 53.050 -0.057 0.000 0.849 400 N CB -0.329 38.125 38.487 -0.055 0.000 1.012 400 N HN 0.718 nan 8.380 nan 0.000 0.423 401 N N 1.502 120.179 118.700 -0.038 0.000 2.188 401 N HA -0.121 4.622 4.740 0.005 0.000 0.184 401 N C 1.784 177.278 175.510 -0.026 0.000 1.018 401 N CA 1.199 54.232 53.050 -0.029 0.000 0.858 401 N CB -0.248 38.224 38.487 -0.025 0.000 0.989 401 N HN 0.132 nan 8.380 nan 0.000 0.426 402 A N 2.114 124.918 122.820 -0.027 0.000 1.902 402 A HA -0.022 4.301 4.320 0.005 0.000 0.217 402 A C 2.534 180.105 177.584 -0.022 0.000 1.181 402 A CA 0.862 52.886 52.037 -0.021 0.000 0.623 402 A CB -0.734 18.254 19.000 -0.019 0.000 0.818 402 A HN 0.263 nan 8.150 nan 0.000 0.443 403 L N -0.879 120.328 121.223 -0.027 0.000 2.046 403 L HA -0.207 4.135 4.340 0.005 0.000 0.208 403 L C 3.105 179.961 176.870 -0.023 0.000 1.077 403 L CA 1.118 55.943 54.840 -0.025 0.000 0.747 403 L CB -0.645 41.395 42.059 -0.031 0.000 0.896 403 L HN 0.446 nan 8.230 nan 0.000 0.432 404 A N 0.091 122.897 122.820 -0.025 0.000 1.933 404 A HA -0.243 4.079 4.320 0.005 0.000 0.218 404 A C 2.452 180.023 177.584 -0.022 0.000 1.175 404 A CA 1.722 53.745 52.037 -0.023 0.000 0.628 404 A CB -0.593 18.393 19.000 -0.023 0.000 0.814 404 A HN 0.354 nan 8.150 nan 0.000 0.444 405 R N -0.241 120.247 120.500 -0.021 0.000 2.081 405 R HA -0.111 4.232 4.340 0.005 0.000 0.235 405 R C 1.877 178.165 176.300 -0.021 0.000 1.131 405 R CA 1.831 57.919 56.100 -0.020 0.000 0.960 405 R CB -0.437 29.853 30.300 -0.016 0.000 0.856 405 R HN 0.307 nan 8.270 nan 0.000 0.436 406 V N 1.500 121.401 119.914 -0.021 0.000 2.343 406 V HA -0.274 3.849 4.120 0.005 0.000 0.247 406 V C 2.178 178.255 176.094 -0.028 0.000 1.051 406 V CA 2.251 64.538 62.300 -0.022 0.000 1.036 406 V CB -0.889 30.926 31.823 -0.014 0.000 0.654 406 V HN 0.548 nan 8.190 nan 0.000 0.451 407 N N 0.133 118.817 118.700 -0.027 0.000 2.084 407 N HA -0.247 4.495 4.740 0.005 0.000 0.190 407 N C 1.943 177.432 175.510 -0.035 0.000 1.030 407 N CA 1.601 54.633 53.050 -0.031 0.000 0.849 407 N CB -0.153 38.318 38.487 -0.027 0.000 1.012 407 N HN 0.631 nan 8.380 nan 0.000 0.423 408 N N 0.470 119.152 118.700 -0.031 0.000 2.106 408 N HA -0.138 4.604 4.740 0.005 0.000 0.188 408 N C 2.104 177.592 175.510 -0.036 0.000 1.029 408 N CA 0.407 53.438 53.050 -0.031 0.000 0.848 408 N CB -0.003 38.469 38.487 -0.025 0.000 1.007 408 N HN 0.247 nan 8.380 nan 0.000 0.423 409 L N 0.443 121.645 121.223 -0.035 0.000 2.046 409 L HA -0.154 4.189 4.340 0.005 0.000 0.208 409 L C 2.511 179.348 176.870 -0.056 0.000 1.077 409 L CA 1.401 56.217 54.840 -0.039 0.000 0.747 409 L CB -0.653 41.386 42.059 -0.033 0.000 0.896 409 L HN 0.246 nan 8.230 nan 0.000 0.432 410 T N -1.162 113.356 114.554 -0.061 0.000 2.788 410 T HA -0.287 4.065 4.350 0.005 0.000 0.268 410 T C 1.761 176.401 174.700 -0.099 0.000 1.044 410 T CA 1.915 63.965 62.100 -0.083 0.000 1.139 410 T CB -0.018 68.802 68.868 -0.079 0.000 0.867 410 T HN 0.441 nan 8.240 nan 0.000 0.454 411 Q N 0.727 120.480 119.800 -0.079 0.000 2.050 411 Q HA -0.037 4.305 4.340 0.005 0.000 0.202 411 Q C 2.456 178.403 176.000 -0.088 0.000 0.980 411 Q CA 2.401 58.157 55.803 -0.078 0.000 0.840 411 Q CB -0.934 27.771 28.738 -0.054 0.000 0.898 411 Q HN 0.488 nan 8.270 nan 0.000 0.424 412 S N -0.729 114.927 115.700 -0.073 0.000 2.355 412 S HA -0.078 4.395 4.470 0.005 0.000 0.222 412 S C 1.905 176.443 174.600 -0.104 0.000 1.031 412 S CA 1.137 59.294 58.200 -0.070 0.000 0.993 412 S CB -0.464 62.710 63.200 -0.044 0.000 0.859 412 S HN 0.556 nan 8.310 nan 0.000 0.453 413 I N 1.094 121.599 120.570 -0.108 0.000 2.361 413 I HA -0.124 4.048 4.170 0.005 0.000 0.251 413 I C 1.920 177.884 176.117 -0.254 0.000 1.133 413 I CA 0.986 62.210 61.300 -0.127 0.000 1.413 413 I CB -0.095 37.853 38.000 -0.086 0.000 1.073 413 I HN 0.361 nan 8.210 nan 0.000 0.424 414 L N 0.543 121.580 121.223 -0.310 0.000 2.012 414 L HA -0.226 4.117 4.340 0.005 0.000 0.210 414 L C 2.803 179.153 176.870 -0.867 0.000 1.073 414 L CA 1.547 56.019 54.840 -0.614 0.000 0.748 414 L CB -0.927 40.916 42.059 -0.361 0.000 0.891 414 L HN 0.309 nan 8.230 nan 0.000 0.431 415 A N -0.429 122.171 122.820 -0.367 0.000 1.873 415 A HA -0.147 4.176 4.320 0.005 0.000 0.215 415 A C 2.331 179.782 177.584 -0.222 0.000 1.186 415 A CA 1.275 53.186 52.037 -0.210 0.000 0.616 415 A CB -0.242 18.708 19.000 -0.084 0.000 0.823 415 A HN 0.168 nan 8.150 nan 0.000 0.442 416 K N -0.011 120.278 120.400 -0.185 0.000 2.103 416 K HA 0.057 4.380 4.320 0.005 0.000 0.204 416 K C 2.220 178.746 176.600 -0.122 0.000 1.052 416 K CA 1.259 57.471 56.287 -0.125 0.000 0.945 416 K CB -0.856 31.612 32.500 -0.054 0.000 0.722 416 K HN 0.427 nan 8.250 nan 0.000 0.443 417 A N 0.815 123.568 122.820 -0.112 0.000 1.972 417 A HA -0.132 4.191 4.320 0.005 0.000 0.219 417 A C 1.838 179.559 177.584 0.228 0.000 1.169 417 A CA 1.163 53.238 52.037 0.063 0.000 0.635 417 A CB -0.631 18.423 19.000 0.091 0.000 0.810 417 A HN 0.155 nan 8.150 nan 0.000 0.446 418 F N -0.196 119.625 119.950 -0.215 0.000 2.451 418 F HA 0.096 4.625 4.527 0.004 0.000 0.299 418 F C 1.439 175.952 175.800 -2.145 0.000 1.101 418 F CA 0.235 57.498 58.000 -1.228 0.000 1.436 418 F CB -0.695 37.754 39.000 -0.920 0.000 1.074 418 F HN 0.153 nan 8.300 nan 0.000 0.553 419 R N -0.122 119.920 120.500 -0.763 0.000 2.531 419 R HA 0.337 4.680 4.340 0.005 0.000 0.273 419 R C 1.674 177.759 176.300 -0.358 0.000 1.070 419 R CA 0.331 56.035 56.100 -0.660 0.000 1.112 419 R CB 0.886 31.035 30.300 -0.253 0.000 1.049 419 R HN 0.207 nan 8.270 nan 0.000 0.508 420 G N 1.738 110.532 108.800 -0.011 0.000 2.448 420 G HA2 -0.242 3.721 3.960 0.005 0.000 0.219 420 G HA3 -0.242 3.721 3.960 0.005 0.000 0.219 420 G C 0.767 175.734 174.900 0.111 0.000 1.127 420 G CA 0.534 45.842 45.100 0.348 0.000 0.766 420 G HN 0.786 nan 8.290 nan 0.000 0.552 421 E N -0.015 120.166 120.200 -0.031 0.000 2.118 421 E HA -0.096 4.257 4.350 0.005 0.000 0.195 421 E C 2.405 178.870 176.600 -0.224 0.000 0.992 421 E CA 0.411 56.709 56.400 -0.172 0.000 0.804 421 E CB -0.118 29.462 29.700 -0.201 0.000 0.741 421 E HN 0.269 nan 8.360 nan 0.000 0.458 422 L N 0.736 121.907 121.223 -0.087 0.000 2.083 422 L HA -0.156 4.186 4.340 0.005 0.000 0.209 422 L C 2.356 179.206 176.870 -0.034 0.000 1.083 422 L CA 1.627 56.433 54.840 -0.057 0.000 0.752 422 L CB -1.345 40.740 42.059 0.043 0.000 0.899 422 L HN 0.232 nan 8.230 nan 0.000 0.433 423 T N 0.265 114.847 114.554 0.048 0.000 2.674 423 T HA -0.054 4.299 4.350 0.005 0.000 0.265 423 T C 1.070 175.737 174.700 -0.056 0.000 1.039 423 T CA 0.957 63.069 62.100 0.020 0.000 1.150 423 T CB -0.221 68.668 68.868 0.035 0.000 0.864 423 T HN 0.397 nan 8.240 nan 0.000 0.427 424 A N 2.192 124.951 122.820 -0.101 0.000 2.407 424 A HA 0.379 4.702 4.320 0.005 0.000 0.248 424 A C 0.450 177.885 177.584 -0.250 0.000 1.082 424 A CA -0.467 51.484 52.037 -0.144 0.000 0.785 424 A CB 0.291 19.204 19.000 -0.146 0.000 1.020 424 A HN 0.236 nan 8.150 nan 0.000 0.489 425 Q N -0.057 119.634 119.800 -0.181 0.000 2.256 425 Q HA 0.202 4.544 4.340 0.005 0.000 0.232 425 Q C -0.887 174.985 176.000 -0.213 0.000 0.965 425 Q CA -0.034 55.655 55.803 -0.191 0.000 0.908 425 Q CB 0.662 29.374 28.738 -0.043 0.000 1.209 425 Q HN 0.743 nan 8.270 nan 0.000 0.489 426 W N 1.166 122.478 121.300 0.019 0.000 2.190 426 W HA 0.165 4.828 4.660 0.004 0.000 0.330 426 W C 1.053 177.580 176.519 0.014 0.000 1.299 426 W CA -0.160 57.194 57.345 0.016 0.000 1.215 426 W CB 0.342 29.809 29.460 0.012 0.000 1.147 426 W HN 0.338 nan 8.180 nan 0.000 0.563 427 R N 2.495 123.160 120.500 0.274 0.000 2.421 427 R HA 0.455 4.798 4.340 0.005 0.000 0.305 427 R C -0.688 175.699 176.300 0.146 0.000 1.039 427 R CA 0.178 56.373 56.100 0.157 0.000 1.003 427 R CB -0.076 30.300 30.300 0.127 0.000 0.959 427 R HN 0.576 nan 8.270 nan 0.000 0.427 428 A N 4.114 126.996 122.820 0.103 0.000 2.540 428 A HA 0.200 4.523 4.320 0.005 0.000 0.297 428 A C -0.140 177.477 177.584 0.056 0.000 1.056 428 A CA -0.774 51.310 52.037 0.079 0.000 0.700 428 A CB 1.581 20.632 19.000 0.086 0.000 1.280 428 A HN 0.902 nan 8.150 nan 0.000 0.398 429 E N 0.867 121.092 120.200 0.042 0.000 2.072 429 E HA -0.072 4.280 4.350 0.005 0.000 0.190 429 E C 0.066 176.684 176.600 0.030 0.000 0.982 429 E CA 0.795 57.215 56.400 0.032 0.000 0.803 429 E CB 0.122 29.837 29.700 0.025 0.000 0.755 429 E HN 0.636 nan 8.360 nan 0.000 0.453 430 N N -0.190 118.528 118.700 0.030 0.000 2.319 430 N HA 0.150 4.893 4.740 0.005 0.000 0.305 430 N C -2.223 173.306 175.510 0.032 0.000 1.103 430 N CA -1.491 51.575 53.050 0.027 0.000 0.815 430 N CB 1.587 40.086 38.487 0.020 0.000 1.288 430 N HN -0.213 nan 8.380 nan 0.000 0.493 431 P HA 0.015 nan 4.420 nan 0.000 0.233 431 P C 0.303 177.620 177.300 0.029 0.000 1.167 431 P CA 0.842 63.962 63.100 0.034 0.000 0.770 431 P CB 0.462 32.180 31.700 0.030 0.000 0.837 432 D N -0.790 119.623 120.400 0.022 0.000 2.218 432 D HA -0.089 4.554 4.640 0.005 0.000 0.204 432 D C 1.950 178.258 176.300 0.013 0.000 0.976 432 D CA 0.811 54.821 54.000 0.015 0.000 0.853 432 D CB -0.530 40.276 40.800 0.011 0.000 0.939 432 D HN 0.192 nan 8.370 nan 0.000 0.481 433 L N 0.808 122.041 121.223 0.016 0.000 2.012 433 L HA -0.165 4.178 4.340 0.005 0.000 0.210 433 L C 2.594 179.466 176.870 0.004 0.000 1.073 433 L CA 1.074 55.919 54.840 0.008 0.000 0.748 433 L CB -0.687 41.381 42.059 0.015 0.000 0.891 433 L HN 0.131 nan 8.230 nan 0.000 0.431 434 I N -2.325 118.258 120.570 0.023 0.000 2.315 434 I HA -0.191 3.982 4.170 0.005 0.000 0.248 434 I C 2.829 178.956 176.117 0.015 0.000 1.117 434 I CA 1.422 62.738 61.300 0.026 0.000 1.404 434 I CB -0.617 37.420 38.000 0.061 0.000 1.071 434 I HN 0.259 nan 8.210 nan 0.000 0.419 435 S N 1.954 117.664 115.700 0.016 0.000 2.365 435 S HA -0.074 4.399 4.470 0.005 0.000 0.225 435 S C 1.594 176.197 174.600 0.005 0.000 1.039 435 S CA 0.653 58.860 58.200 0.013 0.000 1.033 435 S CB -1.923 61.284 63.200 0.012 0.000 0.887 435 S HN 0.632 nan 8.310 nan 0.000 0.447 436 G N 0.712 109.511 108.800 -0.001 0.000 2.432 436 G HA2 0.284 4.247 3.960 0.005 0.000 0.239 436 G HA3 0.284 4.247 3.960 0.005 0.000 0.239 436 G C 0.377 175.271 174.900 -0.011 0.000 1.291 436 G CA -0.305 44.791 45.100 -0.006 0.000 0.863 436 G HN 0.529 nan 8.290 nan 0.000 0.560 437 E N 1.410 121.604 120.200 -0.011 0.000 2.031 437 E HA -0.160 4.193 4.350 0.005 0.000 0.193 437 E C 2.113 178.698 176.600 -0.025 0.000 0.994 437 E CA 1.171 57.563 56.400 -0.014 0.000 0.800 437 E CB 0.047 29.741 29.700 -0.011 0.000 0.752 437 E HN 0.481 nan 8.360 nan 0.000 0.447 438 N N 0.361 119.045 118.700 -0.026 0.000 2.171 438 N HA -0.110 4.633 4.740 0.005 0.000 0.184 438 N C 1.861 177.344 175.510 -0.046 0.000 1.021 438 N CA 0.873 53.902 53.050 -0.035 0.000 0.854 438 N CB -0.461 38.008 38.487 -0.029 0.000 0.994 438 N HN -0.027 nan 8.380 nan 0.000 0.426 439 S N 0.551 116.228 115.700 -0.037 0.000 2.368 439 S HA -0.051 4.422 4.470 0.005 0.000 0.225 439 S C 1.960 176.524 174.600 -0.061 0.000 1.030 439 S CA 1.273 59.448 58.200 -0.042 0.000 0.999 439 S CB -0.231 62.953 63.200 -0.026 0.000 0.844 439 S HN 0.384 nan 8.310 nan 0.000 0.459 440 A N 1.310 124.096 122.820 -0.056 0.000 1.902 440 A HA 0.168 4.491 4.320 0.005 0.000 0.217 440 A C 2.471 179.965 177.584 -0.150 0.000 1.181 440 A CA 1.901 53.893 52.037 -0.075 0.000 0.623 440 A CB -1.387 17.590 19.000 -0.038 0.000 0.818 440 A HN 0.761 nan 8.150 nan 0.000 0.443 441 A N -0.166 122.577 122.820 -0.129 0.000 1.902 441 A HA 0.161 4.483 4.320 0.005 0.000 0.217 441 A C 2.505 179.968 177.584 -0.201 0.000 1.181 441 A CA 2.092 54.029 52.037 -0.167 0.000 0.623 441 A CB -1.007 17.928 19.000 -0.108 0.000 0.818 441 A HN 1.064 nan 8.150 nan 0.000 0.443 442 A N -0.534 122.200 122.820 -0.144 0.000 1.902 442 A HA -0.042 4.281 4.320 0.005 0.000 0.217 442 A C 2.128 179.610 177.584 -0.169 0.000 1.181 442 A CA 1.727 53.685 52.037 -0.131 0.000 0.623 442 A CB -0.608 18.341 19.000 -0.084 0.000 0.818 442 A HN 0.689 nan 8.150 nan 0.000 0.443 443 L N -0.387 120.728 121.223 -0.180 0.000 2.046 443 L HA -0.095 4.247 4.340 0.005 0.000 0.208 443 L C 2.268 178.925 176.870 -0.355 0.000 1.077 443 L CA 1.862 56.593 54.840 -0.181 0.000 0.747 443 L CB -0.440 41.549 42.059 -0.116 0.000 0.896 443 L HN 0.481 nan 8.230 nan 0.000 0.432 444 L N -0.907 119.931 121.223 -0.640 0.000 2.046 444 L HA -0.244 4.098 4.340 0.005 0.000 0.208 444 L C 2.406 178.789 176.870 -0.811 0.000 1.077 444 L CA 1.700 55.750 54.840 -1.318 0.000 0.747 444 L CB -0.268 41.040 42.059 -1.252 0.000 0.896 444 L HN 0.397 nan 8.230 nan 0.000 0.432 445 E N -0.095 119.850 120.200 -0.426 0.000 2.077 445 E HA -0.260 4.092 4.350 0.005 0.000 0.193 445 E C 2.156 178.661 176.600 -0.158 0.000 0.989 445 E CA 1.430 57.686 56.400 -0.240 0.000 0.800 445 E CB -0.010 29.598 29.700 -0.155 0.000 0.746 445 E HN 0.512 nan 8.360 nan 0.000 0.452 446 K N 0.422 120.739 120.400 -0.139 0.000 2.057 446 K HA -0.120 4.203 4.320 0.005 0.000 0.207 446 K C 2.116 178.708 176.600 -0.014 0.000 1.049 446 K CA 0.909 57.160 56.287 -0.061 0.000 0.931 446 K CB -0.016 32.458 32.500 -0.044 0.000 0.714 446 K HN 0.079 nan 8.250 nan 0.000 0.440 447 I N 1.770 122.335 120.570 -0.009 0.000 2.226 447 I HA -0.258 3.915 4.170 0.005 0.000 0.245 447 I C 2.354 178.595 176.117 0.206 0.000 1.100 447 I CA 1.490 62.891 61.300 0.167 0.000 1.374 447 I CB -0.878 37.403 38.000 0.468 0.000 1.057 447 I HN 0.210 nan 8.210 nan 0.000 0.413 448 K N 1.218 121.708 120.400 0.150 0.000 2.026 448 K HA -0.166 4.156 4.320 0.005 0.000 0.208 448 K C 2.227 178.885 176.600 0.097 0.000 1.048 448 K CA 1.715 58.110 56.287 0.180 0.000 0.929 448 K CB -0.036 32.521 32.500 0.095 0.000 0.713 448 K HN 0.231 nan 8.250 nan 0.000 0.439 449 A N 1.240 124.086 122.820 0.044 0.000 1.902 449 A HA -0.189 4.133 4.320 0.005 0.000 0.217 449 A C 1.872 179.481 177.584 0.042 0.000 1.181 449 A CA 1.754 53.810 52.037 0.031 0.000 0.623 449 A CB -0.499 18.507 19.000 0.009 0.000 0.818 449 A HN 0.492 nan 8.150 nan 0.000 0.443 450 E N -0.881 119.349 120.200 0.050 0.000 2.072 450 E HA -0.196 4.157 4.350 0.005 0.000 0.191 450 E C 2.318 178.953 176.600 0.058 0.000 0.985 450 E CA 1.123 57.552 56.400 0.049 0.000 0.801 450 E CB -0.179 29.554 29.700 0.054 0.000 0.750 450 E HN 0.600 nan 8.360 nan 0.000 0.452 451 R N 0.761 121.310 120.500 0.082 0.000 2.081 451 R HA -0.132 4.211 4.340 0.005 0.000 0.235 451 R C 2.263 178.597 176.300 0.058 0.000 1.131 451 R CA 1.302 57.448 56.100 0.076 0.000 0.960 451 R CB -0.184 30.178 30.300 0.103 0.000 0.856 451 R HN 0.137 nan 8.270 nan 0.000 0.436 452 A N 0.699 123.554 122.820 0.058 0.000 1.902 452 A HA -0.104 4.219 4.320 0.005 0.000 0.217 452 A C 2.350 179.954 177.584 0.033 0.000 1.181 452 A CA 1.661 53.724 52.037 0.043 0.000 0.623 452 A CB -0.765 18.259 19.000 0.040 0.000 0.818 452 A HN 0.542 nan 8.150 nan 0.000 0.443 453 A N -0.548 122.291 122.820 0.032 0.000 1.902 453 A HA -0.079 4.244 4.320 0.005 0.000 0.217 453 A C 2.437 180.035 177.584 0.024 0.000 1.181 453 A CA 2.095 54.147 52.037 0.025 0.000 0.623 453 A CB -0.866 18.148 19.000 0.023 0.000 0.818 453 A HN 0.455 nan 8.150 nan 0.000 0.443 454 S N -0.414 115.303 115.700 0.028 0.000 2.383 454 S HA -0.045 4.428 4.470 0.005 0.000 0.227 454 S C 2.033 176.647 174.600 0.023 0.000 1.026 454 S CA 0.988 59.203 58.200 0.025 0.000 0.981 454 S CB -0.582 62.635 63.200 0.028 0.000 0.818 454 S HN 0.777 nan 8.310 nan 0.000 0.472 455 G N 1.285 110.101 108.800 0.026 0.000 2.432 455 G HA2 -0.058 3.905 3.960 0.005 0.000 0.219 455 G HA3 -0.058 3.905 3.960 0.005 0.000 0.219 455 G C 1.412 176.323 174.900 0.020 0.000 1.135 455 G CA 0.835 45.949 45.100 0.024 0.000 0.767 455 G HN 0.560 nan 8.290 nan 0.000 0.550 456 G N 0.585 109.396 108.800 0.019 0.000 2.462 456 G HA2 -0.242 3.721 3.960 0.005 0.000 0.220 456 G HA3 -0.242 3.721 3.960 0.005 0.000 0.220 456 G C 1.617 176.525 174.900 0.014 0.000 1.121 456 G CA 1.273 46.383 45.100 0.016 0.000 0.758 456 G HN 0.547 nan 8.290 nan 0.000 0.559 457 K N 0.015 120.423 120.400 0.014 0.000 2.044 457 K HA -0.082 4.240 4.320 0.005 0.000 0.210 457 K C 0.529 177.136 176.600 0.011 0.000 1.049 457 K CA 1.056 57.350 56.287 0.012 0.000 0.927 457 K CB -0.071 32.437 32.500 0.012 0.000 0.713 457 K HN 0.197 nan 8.250 nan 0.000 0.443 458 K N -1.272 119.135 120.400 0.012 0.000 2.324 458 K HA 0.313 4.636 4.320 0.005 0.000 0.253 458 K C 0.079 176.686 176.600 0.012 0.000 0.932 458 K CA -0.127 56.166 56.287 0.011 0.000 0.799 458 K CB 1.908 34.414 32.500 0.011 0.000 1.154 458 K HN 0.064 nan 8.250 nan 0.000 0.425 459 A N 1.506 124.332 122.820 0.011 0.000 1.933 459 A HA -0.127 4.196 4.320 0.005 0.000 0.218 459 A C 1.796 179.387 177.584 0.012 0.000 1.175 459 A CA 1.709 53.753 52.037 0.011 0.000 0.628 459 A CB -0.371 18.634 19.000 0.009 0.000 0.814 459 A HN 0.686 nan 8.150 nan 0.000 0.444 460 S N -0.342 115.365 115.700 0.011 0.000 2.400 460 S HA -0.157 4.316 4.470 0.005 0.000 0.232 460 S C 2.118 176.727 174.600 0.016 0.000 1.025 460 S CA 1.079 59.286 58.200 0.012 0.000 0.993 460 S CB -0.304 62.903 63.200 0.011 0.000 0.808 460 S HN 0.520 nan 8.310 nan 0.000 0.478 461 R N 1.522 122.032 120.500 0.016 0.000 2.080 461 R HA -0.020 4.323 4.340 0.005 0.000 0.236 461 R C 2.192 178.504 176.300 0.021 0.000 1.137 461 R CA 1.357 57.469 56.100 0.020 0.000 0.943 461 R CB -0.538 29.774 30.300 0.020 0.000 0.846 461 R HN 0.442 nan 8.270 nan 0.000 0.431 462 K N 0.587 120.998 120.400 0.019 0.000 2.062 462 K HA -0.100 4.223 4.320 0.005 0.000 0.205 462 K C 2.172 178.783 176.600 0.017 0.000 1.051 462 K CA 1.046 57.343 56.287 0.018 0.000 0.941 462 K CB -0.093 32.416 32.500 0.016 0.000 0.719 462 K HN 0.062 nan 8.250 nan 0.000 0.440 463 K N 1.290 121.699 120.400 0.016 0.000 2.026 463 K HA -0.076 4.247 4.320 0.005 0.000 0.208 463 K C 1.310 177.920 176.600 0.017 0.000 1.048 463 K CA 0.901 57.197 56.287 0.014 0.000 0.929 463 K CB -0.090 32.417 32.500 0.012 0.000 0.713 463 K HN 0.020 nan 8.250 nan 0.000 0.439 464 S N 0.000 115.712 115.700 0.020 0.000 2.498 464 S HA 0.000 4.473 4.470 0.005 0.000 0.327 464 S CA 0.000 58.215 58.200 0.024 0.000 1.107 464 S CB 0.000 63.216 63.200 0.027 0.000 0.593 464 S HN 0.000 nan 8.310 nan 0.000 0.517