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 1ht0_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWELKKP FSIEEVEVAP PKAHEVRIKM VAAGICRSDE DATA SEQUENCE HVVSGNLVTP LPVILGHEAA GIVESVGEGV TTVKPGDKVI PLFTPQCGKC DATA SEQUENCE RICKNPESNY CLKNDLGNPR GTLQDGTRRF TCSGKPIHHF VGVSTFSQYT DATA SEQUENCE VVDENAVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT PGSTCAVFGL DATA SEQUENCE GGVGLSVVMG CKAAGAARII AVDINKDKFA KAKELGATEC INPQDYKKPI DATA SEQUENCE QEVLKEMTDG GVDFSFEVIG QLDTMMASLL CCHEACGTSV IVGVPPDSQN DATA SEQUENCE LSINPMLLLT GRTWKGAIFG GFKSKESVPK LVADFMAKKF SLDALITNVL DATA SEQUENCE PFEKINEGFD LLRSGKSIRT VLTF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.582 174.600 -0.030 0.000 1.055 1 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 2 T N 0.520 115.050 114.554 -0.040 0.000 2.975 2 T HA 0.669 5.015 4.350 -0.007 0.000 0.257 2 T C 0.665 175.327 174.700 -0.064 0.000 1.003 2 T CA 0.489 62.548 62.100 -0.068 0.000 0.932 2 T CB 0.153 68.955 68.868 -0.110 0.000 1.087 2 T HN 0.861 nan 8.240 nan 0.000 0.512 3 A N 1.115 123.909 122.820 -0.043 0.000 2.524 3 A HA 0.533 4.849 4.320 -0.007 0.000 0.250 3 A C 1.776 179.338 177.584 -0.037 0.000 1.078 3 A CA 0.399 52.414 52.037 -0.036 0.000 0.761 3 A CB -1.097 17.887 19.000 -0.025 0.000 1.012 3 A HN 1.464 nan 8.150 nan 0.000 0.500 4 G N 1.700 110.476 108.800 -0.040 0.000 2.184 4 G HA2 -0.223 3.733 3.960 -0.007 0.000 0.264 4 G HA3 -0.223 3.733 3.960 -0.007 0.000 0.264 4 G C 0.308 175.185 174.900 -0.039 0.000 0.975 4 G CA 0.875 45.953 45.100 -0.037 0.000 0.642 4 G HN 0.768 nan 8.290 nan 0.000 0.536 5 K N 0.045 120.417 120.400 -0.047 0.000 2.221 5 K HA 0.682 4.998 4.320 -0.007 0.000 0.243 5 K C 0.337 176.900 176.600 -0.061 0.000 0.968 5 K CA -0.858 55.400 56.287 -0.048 0.000 0.846 5 K CB 2.233 34.705 32.500 -0.048 0.000 1.141 5 K HN 0.081 nan 8.250 nan 0.000 0.434 6 V N 2.557 122.441 119.914 -0.051 0.000 2.614 6 V HA 0.207 4.323 4.120 -0.007 0.000 0.291 6 V C 0.669 176.717 176.094 -0.077 0.000 1.049 6 V CA -0.320 61.949 62.300 -0.053 0.000 1.038 6 V CB 0.502 32.309 31.823 -0.027 0.000 0.980 6 V HN 0.517 nan 8.190 nan 0.000 0.481 7 I N 4.733 125.240 120.570 -0.106 0.000 2.412 7 I HA 0.395 4.561 4.170 -0.007 0.000 0.296 7 I C 0.123 176.193 176.117 -0.077 0.000 0.987 7 I CA -0.568 60.634 61.300 -0.164 0.000 1.180 7 I CB 1.472 39.243 38.000 -0.382 0.000 1.340 7 I HN 0.537 nan 8.210 nan 0.000 0.455 8 K N 6.006 126.375 120.400 -0.051 0.000 2.265 8 K HA 0.578 4.894 4.320 -0.007 0.000 0.267 8 K C -0.821 175.805 176.600 0.044 0.000 0.994 8 K CA -0.499 55.797 56.287 0.015 0.000 0.860 8 K CB 1.511 34.024 32.500 0.022 0.000 1.099 8 K HN 0.785 nan 8.250 nan 0.000 0.448 9 C N 0.024 119.384 119.300 0.101 0.000 3.258 9 C HA 0.577 5.033 4.460 -0.007 0.000 0.376 9 C C -1.601 173.492 174.990 0.171 0.000 1.869 9 C CA -1.225 57.889 59.018 0.160 0.000 1.189 9 C CB 1.215 29.111 27.740 0.260 0.000 2.230 9 C HN 0.502 nan 8.230 nan 0.000 0.432 10 K N 1.042 121.568 120.400 0.211 0.000 2.156 10 K HA 0.869 5.185 4.320 -0.007 0.000 0.254 10 K C -0.391 176.385 176.600 0.293 0.000 0.950 10 K CA 0.127 56.563 56.287 0.248 0.000 0.849 10 K CB 1.720 34.403 32.500 0.306 0.000 1.100 10 K HN 1.331 nan 8.250 nan 0.000 0.434 11 A N 0.509 123.505 122.820 0.293 0.000 2.574 11 A HA 0.667 4.983 4.320 -0.007 0.000 0.297 11 A C -1.376 176.373 177.584 0.276 0.000 1.062 11 A CA -0.733 51.487 52.037 0.305 0.000 0.686 11 A CB 1.553 20.568 19.000 0.026 0.000 1.285 11 A HN 0.601 nan 8.150 nan 0.000 0.403 12 A N 1.385 124.417 122.820 0.353 0.000 2.310 12 A HA 0.574 4.890 4.320 -0.007 0.000 0.300 12 A C -0.221 177.418 177.584 0.091 0.000 1.269 12 A CA -0.187 51.908 52.037 0.098 0.000 0.909 12 A CB -0.366 18.533 19.000 -0.168 0.000 1.144 12 A HN 1.222 nan 8.150 nan 0.000 0.540 13 V N 3.653 123.564 119.914 -0.004 0.000 2.472 13 V HA 0.363 4.479 4.120 -0.007 0.000 0.290 13 V C -0.226 175.725 176.094 -0.238 0.000 1.037 13 V CA -0.548 61.598 62.300 -0.257 0.000 0.908 13 V CB 1.476 32.902 31.823 -0.661 0.000 0.985 13 V HN 0.780 nan 8.190 nan 0.000 0.454 14 L N 4.130 125.186 121.223 -0.278 0.000 2.276 14 L HA 0.465 4.801 4.340 -0.007 0.000 0.286 14 L C -0.231 176.475 176.870 -0.274 0.000 1.024 14 L CA 0.281 54.958 54.840 -0.272 0.000 0.826 14 L CB 1.038 42.926 42.059 -0.284 0.000 1.211 14 L HN 0.740 nan 8.230 nan 0.000 0.422 15 W N 2.329 123.585 121.300 -0.073 0.000 2.762 15 W HA 0.309 4.965 4.660 -0.007 0.000 0.265 15 W C 0.653 177.141 176.519 -0.053 0.000 1.263 15 W CA -0.210 57.111 57.345 -0.039 0.000 1.411 15 W CB 0.521 29.963 29.460 -0.030 0.000 1.065 15 W HN 0.477 nan 8.180 nan 0.000 0.609 16 E N 0.134 120.409 120.200 0.125 0.000 2.356 16 E HA 0.293 4.639 4.350 -0.007 0.000 0.275 16 E C -0.856 175.714 176.600 -0.050 0.000 0.904 16 E CA -0.691 55.733 56.400 0.040 0.000 0.757 16 E CB 1.483 31.208 29.700 0.042 0.000 1.232 16 E HN -0.236 nan 8.360 nan 0.000 0.442 17 L N 3.937 125.131 121.223 -0.049 0.000 2.456 17 L HA 0.138 4.474 4.340 -0.007 0.000 0.272 17 L C 0.576 177.397 176.870 -0.081 0.000 1.189 17 L CA 0.331 55.125 54.840 -0.076 0.000 0.846 17 L CB 0.145 42.177 42.059 -0.045 0.000 1.111 17 L HN 0.849 nan 8.230 nan 0.000 0.475 18 K N -0.206 120.130 120.400 -0.106 0.000 3.341 18 K HA -0.203 4.113 4.320 -0.007 0.000 0.305 18 K C -0.422 176.113 176.600 -0.108 0.000 1.270 18 K CA 0.874 57.106 56.287 -0.091 0.000 0.897 18 K CB -0.946 31.526 32.500 -0.048 0.000 1.264 18 K HN 0.397 nan 8.250 nan 0.000 0.468 19 K N 0.412 120.718 120.400 -0.156 0.000 2.221 19 K HA 0.454 4.770 4.320 -0.007 0.000 0.243 19 K C -2.630 173.820 176.600 -0.249 0.000 0.968 19 K CA -2.248 53.951 56.287 -0.146 0.000 0.846 19 K CB 1.056 33.502 32.500 -0.090 0.000 1.141 19 K HN -0.261 nan 8.250 nan 0.000 0.434 20 P HA 0.136 nan 4.420 nan 0.000 0.272 20 P C -0.710 176.451 177.300 -0.231 0.000 1.230 20 P CA -0.154 62.828 63.100 -0.196 0.000 0.788 20 P CB 0.323 31.981 31.700 -0.069 0.000 0.949 21 F N -0.193 119.641 119.950 -0.194 0.000 2.496 21 F HA 0.179 4.702 4.527 -0.007 0.000 0.344 21 F C 1.110 176.853 175.800 -0.095 0.000 1.155 21 F CA 0.778 58.669 58.000 -0.182 0.000 1.302 21 F CB 0.293 39.120 39.000 -0.288 0.000 1.159 21 F HN 0.107 nan 8.300 nan 0.000 0.595 22 S N 3.351 119.153 115.700 0.170 0.000 2.530 22 S HA 0.436 4.902 4.470 -0.007 0.000 0.322 22 S C -0.470 174.201 174.600 0.118 0.000 1.085 22 S CA -0.646 57.653 58.200 0.164 0.000 1.096 22 S CB 0.650 64.053 63.200 0.339 0.000 0.988 22 S HN 0.237 nan 8.310 nan 0.000 0.466 23 I N 4.236 124.828 120.570 0.038 0.000 2.494 23 I HA 0.187 4.353 4.170 -0.007 0.000 0.289 23 I C 0.632 176.809 176.117 0.100 0.000 1.106 23 I CA 0.407 61.719 61.300 0.019 0.000 1.369 23 I CB -0.366 37.591 38.000 -0.071 0.000 1.410 23 I HN 0.564 nan 8.210 nan 0.000 0.523 24 E N 5.557 125.840 120.200 0.138 0.000 2.299 24 E HA 0.367 4.713 4.350 -0.007 0.000 0.265 24 E C -0.449 176.238 176.600 0.146 0.000 0.911 24 E CA -0.882 55.616 56.400 0.163 0.000 0.789 24 E CB 2.123 31.958 29.700 0.224 0.000 1.246 24 E HN 0.354 nan 8.360 nan 0.000 0.427 25 E N 1.432 121.714 120.200 0.136 0.000 2.259 25 E HA 0.273 4.619 4.350 -0.007 0.000 0.281 25 E C -0.120 176.554 176.600 0.124 0.000 1.037 25 E CA -0.227 56.246 56.400 0.122 0.000 0.854 25 E CB 1.372 31.132 29.700 0.100 0.000 1.051 25 E HN 0.320 nan 8.360 nan 0.000 0.409 26 V N 0.231 120.217 119.914 0.120 0.000 3.040 26 V HA 0.583 4.699 4.120 -0.007 0.000 0.312 26 V C -0.631 175.540 176.094 0.128 0.000 1.115 26 V CA -1.151 61.222 62.300 0.122 0.000 0.998 26 V CB 2.198 34.082 31.823 0.102 0.000 1.042 26 V HN 0.360 nan 8.190 nan 0.000 0.433 27 E N 1.253 121.534 120.200 0.135 0.000 2.166 27 E HA 0.693 5.039 4.350 -0.007 0.000 0.275 27 E C -1.012 175.672 176.600 0.139 0.000 0.941 27 E CA -0.523 55.940 56.400 0.105 0.000 0.784 27 E CB 2.026 31.770 29.700 0.072 0.000 1.115 27 E HN 0.662 nan 8.360 nan 0.000 0.399 28 V N 2.517 122.483 119.914 0.086 0.000 2.350 28 V HA 0.574 4.690 4.120 -0.007 0.000 0.285 28 V C 0.198 176.269 176.094 -0.038 0.000 1.014 28 V CA -1.075 61.249 62.300 0.041 0.000 0.831 28 V CB 1.222 33.099 31.823 0.089 0.000 1.000 28 V HN 0.851 nan 8.190 nan 0.000 0.433 29 A N 8.491 131.274 122.820 -0.063 0.000 2.466 29 A HA 0.552 4.868 4.320 -0.007 0.000 0.238 29 A C -1.892 175.651 177.584 -0.068 0.000 1.074 29 A CA -0.813 51.189 52.037 -0.058 0.000 0.774 29 A CB -0.176 18.792 19.000 -0.053 0.000 1.015 29 A HN 0.643 nan 8.150 nan 0.000 0.498 30 P HA 0.182 nan 4.420 nan 0.000 0.270 30 P C -2.707 174.561 177.300 -0.053 0.000 1.223 30 P CA -1.127 61.940 63.100 -0.054 0.000 0.785 30 P CB -0.288 31.384 31.700 -0.047 0.000 0.923 31 P HA 0.157 nan 4.420 nan 0.000 0.276 31 P C -0.032 177.241 177.300 -0.046 0.000 1.235 31 P CA 0.169 63.242 63.100 -0.046 0.000 0.772 31 P CB 0.886 32.563 31.700 -0.038 0.000 0.871 32 K N 1.802 122.176 120.400 -0.043 0.000 2.386 32 K HA 0.455 4.771 4.320 -0.007 0.000 0.249 32 K C 0.658 177.232 176.600 -0.044 0.000 1.055 32 K CA -0.673 55.592 56.287 -0.037 0.000 0.930 32 K CB 0.144 32.628 32.500 -0.026 0.000 1.230 32 K HN 0.490 nan 8.250 nan 0.000 0.507 33 A N 0.838 123.635 122.820 -0.039 0.000 2.540 33 A HA 0.028 4.344 4.320 -0.007 0.000 0.239 33 A C -0.493 177.080 177.584 -0.020 0.000 1.061 33 A CA 0.324 52.302 52.037 -0.099 0.000 0.758 33 A CB -0.784 18.199 19.000 -0.030 0.000 0.991 33 A HN 0.895 nan 8.150 nan 0.000 0.502 34 H N -0.728 118.323 119.070 -0.031 0.000 2.862 34 H HA -0.149 4.403 4.556 -0.007 0.000 0.290 34 H C -0.076 175.229 175.328 -0.038 0.000 1.211 34 H CA 1.506 57.535 56.048 -0.033 0.000 1.140 34 H CB -1.665 28.077 29.762 -0.034 0.000 1.341 34 H HN 0.843 nan 8.280 nan 0.000 0.392 35 E N -0.256 119.951 120.200 0.011 0.000 2.299 35 E HA 0.699 5.045 4.350 -0.007 0.000 0.265 35 E C -0.604 175.985 176.600 -0.019 0.000 0.911 35 E CA -1.155 55.241 56.400 -0.006 0.000 0.789 35 E CB 3.084 32.771 29.700 -0.022 0.000 1.246 35 E HN -0.002 nan 8.360 nan 0.000 0.427 36 V N 1.623 121.528 119.914 -0.015 0.000 2.623 36 V HA 0.394 4.510 4.120 -0.007 0.000 0.304 36 V C -0.589 175.503 176.094 -0.003 0.000 1.054 36 V CA -0.806 61.487 62.300 -0.012 0.000 0.882 36 V CB 1.832 33.649 31.823 -0.011 0.000 1.002 36 V HN 0.542 nan 8.190 nan 0.000 0.424 37 R N 4.115 124.621 120.500 0.009 0.000 2.265 37 R HA 0.754 5.090 4.340 -0.007 0.000 0.319 37 R C -1.210 175.129 176.300 0.066 0.000 1.006 37 R CA -0.340 55.787 56.100 0.044 0.000 0.880 37 R CB 0.920 31.249 30.300 0.048 0.000 1.077 37 R HN 0.725 nan 8.270 nan 0.000 0.454 38 I N 3.539 124.143 120.570 0.057 0.000 2.509 38 I HA 0.285 4.451 4.170 -0.007 0.000 0.293 38 I C -0.354 175.664 176.117 -0.165 0.000 1.020 38 I CA -0.886 60.397 61.300 -0.028 0.000 1.088 38 I CB 2.085 40.041 38.000 -0.074 0.000 1.267 38 I HN 0.477 nan 8.210 nan 0.000 0.430 39 K N 6.203 126.419 120.400 -0.306 0.000 2.267 39 K HA 0.381 4.697 4.320 -0.007 0.000 0.282 39 K C -0.511 175.753 176.600 -0.560 0.000 1.078 39 K CA -0.700 55.134 56.287 -0.756 0.000 0.903 39 K CB 0.831 32.993 32.500 -0.563 0.000 1.111 39 K HN 0.453 nan 8.250 nan 0.000 0.475 40 M N 4.339 123.495 119.600 -0.740 0.000 2.238 40 M HA 0.019 4.495 4.480 -0.007 0.000 0.347 40 M C 0.078 175.991 176.300 -0.644 0.000 1.173 40 M CA 0.338 55.156 55.300 -0.804 0.000 1.147 40 M CB 1.449 33.191 32.600 -1.430 0.000 1.547 40 M HN 0.571 nan 8.290 nan 0.000 0.455 41 V N 2.447 122.178 119.914 -0.304 0.000 3.219 41 V HA 0.553 4.669 4.120 -0.007 0.000 0.240 41 V C 0.106 176.331 176.094 0.218 0.000 1.222 41 V CA 0.734 63.022 62.300 -0.021 0.000 1.181 41 V CB 0.449 32.249 31.823 -0.038 0.000 0.941 41 V HN 0.900 nan 8.190 nan 0.000 0.471 42 A N -0.282 122.643 122.820 0.175 0.000 2.574 42 A HA 0.916 5.232 4.320 -0.007 0.000 0.297 42 A C -1.085 176.658 177.584 0.265 0.000 1.062 42 A CA 0.122 52.311 52.037 0.253 0.000 0.686 42 A CB 1.787 20.853 19.000 0.110 0.000 1.285 42 A HN 0.736 nan 8.150 nan 0.000 0.403 43 A N 0.779 123.795 122.820 0.326 0.000 2.459 43 A HA 0.801 5.117 4.320 -0.007 0.000 0.296 43 A C 0.081 177.806 177.584 0.235 0.000 1.039 43 A CA 0.089 52.312 52.037 0.310 0.000 0.698 43 A CB 1.219 20.564 19.000 0.574 0.000 1.261 43 A HN 2.109 nan 8.150 nan 0.000 0.405 44 G N 0.572 109.457 108.800 0.141 0.000 2.451 44 G HA2 0.558 4.514 3.960 -0.007 0.000 0.303 44 G HA3 0.558 4.514 3.960 -0.007 0.000 0.303 44 G C -0.416 174.549 174.900 0.108 0.000 1.166 44 G CA -0.592 44.558 45.100 0.083 0.000 0.884 44 G HN 0.695 nan 8.290 nan 0.000 0.514 45 I N 0.913 121.490 120.570 0.012 0.000 2.307 45 I HA 0.208 4.374 4.170 -0.007 0.000 0.289 45 I C 0.160 176.222 176.117 -0.092 0.000 1.021 45 I CA -0.414 60.839 61.300 -0.079 0.000 1.224 45 I CB 1.074 38.821 38.000 -0.421 0.000 1.376 45 I HN 0.349 nan 8.210 nan 0.000 0.470 46 C N 6.399 125.691 119.300 -0.013 0.000 2.391 46 C HA 0.388 4.844 4.460 -0.007 0.000 0.339 46 C C 1.945 176.967 174.990 0.053 0.000 1.205 46 C CA -0.630 58.409 59.018 0.035 0.000 1.937 46 C CB 1.421 29.215 27.740 0.089 0.000 2.341 46 C HN 0.959 nan 8.230 nan 0.000 0.516 47 R N 2.333 122.829 120.500 -0.007 0.000 2.139 47 R HA -0.081 4.255 4.340 -0.007 0.000 0.243 47 R C 2.094 178.238 176.300 -0.261 0.000 1.145 47 R CA 2.528 58.545 56.100 -0.138 0.000 0.976 47 R CB -0.694 29.502 30.300 -0.173 0.000 0.866 47 R HN 0.838 nan 8.270 nan 0.000 0.449 48 S N 0.720 116.396 115.700 -0.039 0.000 2.383 48 S HA -0.131 4.335 4.470 -0.007 0.000 0.229 48 S C 1.238 175.987 174.600 0.250 0.000 1.030 48 S CA 1.428 59.695 58.200 0.111 0.000 1.002 48 S CB -0.326 62.950 63.200 0.127 0.000 0.829 48 S HN 0.454 nan 8.310 nan 0.000 0.467 49 D N 0.937 121.562 120.400 0.375 0.000 2.097 49 D HA -0.131 4.505 4.640 -0.007 0.000 0.195 49 D C 2.061 178.608 176.300 0.412 0.000 0.989 49 D CA 1.208 55.477 54.000 0.448 0.000 0.827 49 D CB -0.285 40.939 40.800 0.707 0.000 0.966 49 D HN 0.381 nan 8.370 nan 0.000 0.456 50 E N 0.629 121.087 120.200 0.429 0.000 2.153 50 E HA -0.192 4.154 4.350 -0.007 0.000 0.194 50 E C 1.825 178.549 176.600 0.206 0.000 0.988 50 E CA 1.148 57.768 56.400 0.365 0.000 0.811 50 E CB -0.215 29.659 29.700 0.290 0.000 0.746 50 E HN 0.305 nan 8.360 nan 0.000 0.466 51 H N -0.517 118.652 119.070 0.165 0.000 2.422 51 H HA -0.059 4.493 4.556 -0.007 0.000 0.298 51 H C 2.070 177.427 175.328 0.048 0.000 1.098 51 H CA 1.502 57.609 56.048 0.098 0.000 1.315 51 H CB -0.344 29.477 29.762 0.099 0.000 1.382 51 H HN 0.118 nan 8.280 nan 0.000 0.523 52 V N 0.125 120.125 119.914 0.143 0.000 2.270 52 V HA -0.196 3.920 4.120 -0.007 0.000 0.245 52 V C 2.738 178.809 176.094 -0.039 0.000 1.043 52 V CA 1.308 63.606 62.300 -0.004 0.000 1.014 52 V CB -0.730 30.985 31.823 -0.180 0.000 0.645 52 V HN 0.181 nan 8.190 nan 0.000 0.447 53 V N 1.330 121.211 119.914 -0.056 0.000 2.252 53 V HA -0.284 3.832 4.120 -0.007 0.000 0.249 53 V C 2.677 178.734 176.094 -0.062 0.000 1.056 53 V CA 2.578 64.793 62.300 -0.142 0.000 1.022 53 V CB -1.115 30.587 31.823 -0.203 0.000 0.641 53 V HN 0.765 nan 8.190 nan 0.000 0.445 54 S N -0.115 115.596 115.700 0.019 0.000 2.474 54 S HA 0.124 4.590 4.470 -0.007 0.000 0.235 54 S C 1.713 176.328 174.600 0.024 0.000 0.997 54 S CA 1.097 59.319 58.200 0.037 0.000 0.949 54 S CB 0.191 63.448 63.200 0.095 0.000 0.766 54 S HN 1.377 nan 8.310 nan 0.000 0.517 55 G N 1.200 110.011 108.800 0.019 0.000 2.175 55 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.244 55 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.244 55 G C 0.661 175.568 174.900 0.011 0.000 0.982 55 G CA 0.267 45.371 45.100 0.007 0.000 0.641 55 G HN 0.484 nan 8.290 nan 0.000 0.527 56 N N -0.596 118.119 118.700 0.025 0.000 2.188 56 N HA 0.115 4.851 4.740 -0.007 0.000 0.184 56 N C 0.754 176.234 175.510 -0.050 0.000 1.018 56 N CA 1.132 54.164 53.050 -0.031 0.000 0.858 56 N CB 0.012 38.453 38.487 -0.077 0.000 0.989 56 N HN 0.569 nan 8.380 nan 0.000 0.426 57 L N 1.098 122.333 121.223 0.020 0.000 2.318 57 L HA 0.413 4.749 4.340 -0.007 0.000 0.277 57 L C -0.924 175.973 176.870 0.046 0.000 1.008 57 L CA -0.690 54.177 54.840 0.046 0.000 0.846 57 L CB 1.212 43.355 42.059 0.140 0.000 1.220 57 L HN -0.274 nan 8.230 nan 0.000 0.423 58 V N 4.470 124.402 119.914 0.030 0.000 2.637 58 V HA 0.465 4.581 4.120 -0.007 0.000 0.296 58 V C 0.536 176.652 176.094 0.036 0.000 1.046 58 V CA 0.240 62.552 62.300 0.019 0.000 1.066 58 V CB 1.088 32.916 31.823 0.009 0.000 0.968 58 V HN 0.908 nan 8.190 nan 0.000 0.483 59 T N 5.826 120.384 114.554 0.007 0.000 2.942 59 T HA 0.441 4.787 4.350 -0.007 0.000 0.327 59 T C -2.959 171.700 174.700 -0.068 0.000 1.360 59 T CA -0.884 61.221 62.100 0.009 0.000 1.055 59 T CB 2.099 71.003 68.868 0.059 0.000 1.261 59 T HN 0.564 nan 8.240 nan 0.000 0.485 60 P HA 0.368 nan 4.420 nan 0.000 0.271 60 P C -0.930 176.217 177.300 -0.255 0.000 1.220 60 P CA -0.301 62.600 63.100 -0.331 0.000 0.768 60 P CB 0.552 31.809 31.700 -0.739 0.000 0.848 61 L N 4.939 126.122 121.223 -0.065 0.000 2.334 61 L HA 0.516 4.852 4.340 -0.007 0.000 0.272 61 L C -1.798 175.219 176.870 0.245 0.000 1.020 61 L CA -2.388 52.498 54.840 0.077 0.000 0.812 61 L CB 1.708 43.791 42.059 0.040 0.000 1.264 61 L HN 0.267 nan 8.230 nan 0.000 0.439 62 P HA 0.248 nan 4.420 nan 0.000 0.274 62 P C -1.046 176.275 177.300 0.035 0.000 1.231 62 P CA -0.216 62.893 63.100 0.014 0.000 0.790 62 P CB 2.434 34.013 31.700 -0.201 0.000 0.951 63 V N 2.385 122.234 119.914 -0.107 0.000 3.087 63 V HA 0.426 4.542 4.120 -0.007 0.000 0.306 63 V C -1.044 174.976 176.094 -0.124 0.000 1.187 63 V CA -1.038 61.237 62.300 -0.042 0.000 0.999 63 V CB 2.322 34.153 31.823 0.013 0.000 1.049 63 V HN 0.357 nan 8.190 nan 0.000 0.431 64 I N 6.111 126.611 120.570 -0.118 0.000 2.330 64 I HA 0.351 4.517 4.170 -0.007 0.000 0.286 64 I C 0.273 176.416 176.117 0.043 0.000 1.025 64 I CA -0.172 61.056 61.300 -0.119 0.000 1.197 64 I CB 1.137 38.871 38.000 -0.444 0.000 1.358 64 I HN 0.476 nan 8.210 nan 0.000 0.467 65 L N 5.143 126.441 121.223 0.125 0.000 2.598 65 L HA 0.635 4.971 4.340 -0.007 0.000 0.202 65 L C 0.741 177.513 176.870 -0.163 0.000 1.190 65 L CA -0.425 54.452 54.840 0.062 0.000 0.869 65 L CB 0.140 42.270 42.059 0.118 0.000 1.529 65 L HN 0.761 nan 8.230 nan 0.000 0.520 66 G N -0.125 108.394 108.800 -0.470 0.000 3.209 66 G HA2 -0.072 3.884 3.960 -0.007 0.000 0.686 66 G HA3 -0.072 3.884 3.960 -0.007 0.000 0.686 66 G C -0.378 174.387 174.900 -0.224 0.000 1.065 66 G CA -0.073 44.313 45.100 -1.190 0.000 0.812 66 G HN 1.084 nan 8.290 nan 0.000 0.573 67 H N 0.075 119.007 119.070 -0.230 0.000 3.854 67 H HA 0.270 4.822 4.556 -0.007 0.000 0.264 67 H C 0.223 175.560 175.328 0.015 0.000 1.170 67 H CA 0.464 56.456 56.048 -0.095 0.000 1.167 67 H CB 0.757 30.385 29.762 -0.224 0.000 1.558 67 H HN 0.605 nan 8.280 nan 0.000 0.751 68 E N 1.665 121.617 120.200 -0.412 0.000 2.063 68 E HA 0.623 4.969 4.350 -0.007 0.000 0.265 68 E C -0.978 175.594 176.600 -0.046 0.000 0.919 68 E CA -0.464 55.848 56.400 -0.146 0.000 0.756 68 E CB 0.723 30.300 29.700 -0.206 0.000 1.120 68 E HN 0.508 nan 8.360 nan 0.000 0.414 69 A N 2.844 125.667 122.820 0.004 0.000 2.493 69 A HA 0.909 5.225 4.320 -0.007 0.000 0.300 69 A C -1.651 175.926 177.584 -0.011 0.000 1.152 69 A CA -0.206 51.837 52.037 0.009 0.000 0.643 69 A CB 1.407 20.403 19.000 -0.007 0.000 1.316 69 A HN 0.637 nan 8.150 nan 0.000 0.469 70 A N -1.187 121.613 122.820 -0.033 0.000 2.547 70 A HA 0.917 5.233 4.320 -0.007 0.000 0.297 70 A C -0.147 177.380 177.584 -0.096 0.000 1.056 70 A CA 0.260 52.264 52.037 -0.056 0.000 0.688 70 A CB 1.182 20.153 19.000 -0.048 0.000 1.282 70 A HN 2.560 nan 8.150 nan 0.000 0.400 71 G N -0.257 108.478 108.800 -0.107 0.000 2.731 71 G HA2 0.649 4.605 3.960 -0.007 0.000 0.309 71 G HA3 0.649 4.605 3.960 -0.007 0.000 0.309 71 G C -1.628 173.208 174.900 -0.107 0.000 1.273 71 G CA -0.503 44.509 45.100 -0.146 0.000 0.798 71 G HN 0.838 nan 8.290 nan 0.000 0.509 72 I N 0.629 121.128 120.570 -0.119 0.000 2.533 72 I HA 0.299 4.465 4.170 -0.007 0.000 0.290 72 I C -0.177 175.904 176.117 -0.060 0.000 1.056 72 I CA -0.990 60.265 61.300 -0.075 0.000 1.057 72 I CB 2.394 40.357 38.000 -0.062 0.000 1.240 72 I HN 0.152 nan 8.210 nan 0.000 0.423 73 V N 6.021 125.915 119.914 -0.033 0.000 2.475 73 V HA -0.064 4.052 4.120 -0.007 0.000 0.292 73 V C 1.383 177.486 176.094 0.015 0.000 1.003 73 V CA 0.525 62.818 62.300 -0.011 0.000 1.120 73 V CB 0.458 32.274 31.823 -0.011 0.000 0.937 73 V HN 0.866 nan 8.190 nan 0.000 0.476 74 E N 3.695 123.926 120.200 0.052 0.000 2.102 74 E HA -0.009 4.337 4.350 -0.007 0.000 0.190 74 E C 0.738 177.365 176.600 0.045 0.000 0.971 74 E CA 1.142 57.597 56.400 0.092 0.000 0.821 74 E CB 0.686 30.527 29.700 0.235 0.000 0.777 74 E HN 0.844 nan 8.360 nan 0.000 0.460 75 S N -0.739 114.978 115.700 0.029 0.000 2.588 75 S HA 0.535 5.001 4.470 -0.007 0.000 0.269 75 S C -0.619 173.976 174.600 -0.008 0.000 1.157 75 S CA -0.430 57.771 58.200 0.003 0.000 0.824 75 S CB 1.643 64.838 63.200 -0.008 0.000 1.126 75 S HN 0.194 nan 8.310 nan 0.000 0.464 76 V N -1.072 118.829 119.914 -0.022 0.000 2.914 76 V HA 1.020 5.136 4.120 -0.007 0.000 0.314 76 V C 0.495 176.559 176.094 -0.050 0.000 1.084 76 V CA -0.099 62.181 62.300 -0.033 0.000 0.963 76 V CB 1.129 32.931 31.823 -0.034 0.000 1.025 76 V HN 1.432 nan 8.190 nan 0.000 0.432 77 G N 1.192 109.953 108.800 -0.066 0.000 2.543 77 G HA2 0.488 4.444 3.960 -0.007 0.000 0.290 77 G HA3 0.488 4.444 3.960 -0.007 0.000 0.290 77 G C -0.307 174.511 174.900 -0.137 0.000 1.310 77 G CA -0.806 44.240 45.100 -0.090 0.000 1.025 77 G HN 0.916 nan 8.290 nan 0.000 0.502 78 E N -0.687 119.414 120.200 -0.164 0.000 2.413 78 E HA 0.334 4.680 4.350 -0.007 0.000 0.263 78 E C 1.164 177.533 176.600 -0.385 0.000 1.015 78 E CA 0.968 57.247 56.400 -0.202 0.000 0.916 78 E CB 0.662 30.266 29.700 -0.159 0.000 0.947 78 E HN 0.918 nan 8.360 nan 0.000 0.440 79 G N 1.757 110.386 108.800 -0.284 0.000 2.234 79 G HA2 -0.306 3.650 3.960 -0.007 0.000 0.260 79 G HA3 -0.306 3.650 3.960 -0.007 0.000 0.260 79 G C 0.406 175.200 174.900 -0.177 0.000 0.987 79 G CA 0.151 45.069 45.100 -0.303 0.000 0.625 79 G HN 0.437 nan 8.290 nan 0.000 0.532 80 V N 2.114 121.932 119.914 -0.161 0.000 2.485 80 V HA 0.418 4.534 4.120 -0.007 0.000 0.287 80 V C 1.601 177.680 176.094 -0.025 0.000 1.022 80 V CA 1.583 63.850 62.300 -0.055 0.000 1.067 80 V CB 1.043 32.833 31.823 -0.054 0.000 0.967 80 V HN 0.820 nan 8.190 nan 0.000 0.479 81 T N -1.156 113.400 114.554 0.004 0.000 2.986 81 T HA -0.027 4.319 4.350 -0.007 0.000 0.264 81 T C 1.402 176.104 174.700 0.003 0.000 0.964 81 T CA 0.483 62.585 62.100 0.003 0.000 0.895 81 T CB 0.221 69.097 68.868 0.013 0.000 1.163 81 T HN 0.690 nan 8.240 nan 0.000 0.517 82 T N 0.872 115.429 114.554 0.006 0.000 3.057 82 T HA 0.386 4.732 4.350 -0.007 0.000 0.254 82 T C 0.656 175.354 174.700 -0.004 0.000 1.094 82 T CA 0.498 62.599 62.100 0.002 0.000 1.088 82 T CB -0.362 68.508 68.868 0.003 0.000 0.934 82 T HN 0.659 nan 8.240 nan 0.000 0.497 83 V N -0.987 118.923 119.914 -0.007 0.000 3.078 83 V HA 0.864 4.980 4.120 -0.007 0.000 0.311 83 V C -1.441 174.646 176.094 -0.012 0.000 1.138 83 V CA -1.530 60.764 62.300 -0.010 0.000 1.007 83 V CB 2.361 34.176 31.823 -0.013 0.000 1.045 83 V HN 0.611 nan 8.190 nan 0.000 0.432 84 K N 1.184 121.577 120.400 -0.011 0.000 2.482 84 K HA 0.771 5.087 4.320 -0.007 0.000 0.257 84 K C -3.276 173.318 176.600 -0.009 0.000 0.969 84 K CA -2.123 54.158 56.287 -0.011 0.000 0.842 84 K CB 2.039 34.533 32.500 -0.010 0.000 1.359 84 K HN 0.433 nan 8.250 nan 0.000 0.441 85 P HA -0.018 nan 4.420 nan 0.000 0.264 85 P C 0.498 177.796 177.300 -0.003 0.000 1.183 85 P CA 1.644 64.742 63.100 -0.002 0.000 0.763 85 P CB 0.529 32.228 31.700 -0.001 0.000 0.807 86 G N 1.823 110.622 108.800 -0.002 0.000 2.217 86 G HA2 -0.192 3.764 3.960 -0.007 0.000 0.246 86 G HA3 -0.192 3.764 3.960 -0.007 0.000 0.246 86 G C 0.033 174.926 174.900 -0.011 0.000 0.990 86 G CA -0.313 44.784 45.100 -0.005 0.000 0.627 86 G HN 0.497 nan 8.290 nan 0.000 0.522 87 D N 1.341 121.733 120.400 -0.013 0.000 2.382 87 D HA 0.420 5.056 4.640 -0.007 0.000 0.245 87 D C 0.698 176.984 176.300 -0.023 0.000 1.120 87 D CA 0.276 54.266 54.000 -0.016 0.000 0.890 87 D CB 0.736 41.528 40.800 -0.015 0.000 1.201 87 D HN 0.314 nan 8.370 nan 0.000 0.433 88 K N 0.876 121.262 120.400 -0.024 0.000 2.205 88 K HA 0.439 4.755 4.320 -0.007 0.000 0.279 88 K C -0.212 176.368 176.600 -0.033 0.000 1.027 88 K CA -0.629 55.639 56.287 -0.032 0.000 0.932 88 K CB 1.204 33.686 32.500 -0.029 0.000 1.032 88 K HN 0.265 nan 8.250 nan 0.000 0.466 89 V N -0.082 119.807 119.914 -0.042 0.000 3.181 89 V HA 0.618 4.734 4.120 -0.007 0.000 0.308 89 V C -0.831 175.237 176.094 -0.044 0.000 1.214 89 V CA -1.135 61.142 62.300 -0.039 0.000 1.053 89 V CB 1.833 33.634 31.823 -0.037 0.000 1.069 89 V HN 0.628 nan 8.190 nan 0.000 0.441 90 I N 3.032 123.581 120.570 -0.036 0.000 2.439 90 I HA 0.484 4.650 4.170 -0.007 0.000 0.285 90 I C -2.545 173.550 176.117 -0.037 0.000 1.021 90 I CA -2.060 59.222 61.300 -0.030 0.000 1.091 90 I CB 2.948 40.941 38.000 -0.011 0.000 1.242 90 I HN 0.562 nan 8.210 nan 0.000 0.439 91 P HA 0.171 nan 4.420 nan 0.000 0.271 91 P C -1.127 176.131 177.300 -0.070 0.000 1.218 91 P CA -0.126 62.950 63.100 -0.040 0.000 0.780 91 P CB 0.874 32.563 31.700 -0.017 0.000 0.901 92 L N 3.880 125.027 121.223 -0.126 0.000 2.295 92 L HA 0.351 4.687 4.340 -0.007 0.000 0.281 92 L C 1.659 178.368 176.870 -0.268 0.000 1.018 92 L CA -0.743 53.922 54.840 -0.292 0.000 0.841 92 L CB 0.489 42.363 42.059 -0.309 0.000 1.218 92 L HN 0.356 nan 8.230 nan 0.000 0.424 93 F N -0.028 119.765 119.950 -0.261 0.000 2.365 93 F HA 0.023 4.545 4.527 -0.007 0.000 0.300 93 F C 0.766 176.416 175.800 -0.249 0.000 1.090 93 F CA 0.120 57.977 58.000 -0.237 0.000 1.408 93 F CB -0.379 38.484 39.000 -0.228 0.000 1.060 93 F HN 0.281 nan 8.300 nan 0.000 0.534 94 T N 3.779 117.899 114.554 -0.724 0.000 2.821 94 T HA 0.368 4.714 4.350 -0.007 0.000 0.307 94 T C -2.503 171.974 174.700 -0.372 0.000 1.034 94 T CA -1.509 60.307 62.100 -0.473 0.000 0.953 94 T CB 1.470 70.007 68.868 -0.551 0.000 0.968 94 T HN -0.139 nan 8.240 nan 0.000 0.462 95 P HA 0.232 nan 4.420 nan 0.000 0.273 95 P C -0.485 176.730 177.300 -0.142 0.000 1.250 95 P CA -0.523 62.470 63.100 -0.179 0.000 0.793 95 P CB 0.573 32.187 31.700 -0.144 0.000 1.011 96 Q N 0.393 120.132 119.800 -0.103 0.000 3.429 96 Q HA 0.188 4.524 4.340 -0.007 0.000 0.237 96 Q C 0.580 176.547 176.000 -0.056 0.000 0.932 96 Q CA -0.317 55.447 55.803 -0.066 0.000 0.731 96 Q CB -0.314 28.401 28.738 -0.039 0.000 1.383 96 Q HN 0.663 nan 8.270 nan 0.000 0.446 97 C N 0.060 119.321 119.300 -0.064 0.000 2.419 97 C HA 0.182 4.638 4.460 -0.007 0.000 0.283 97 C C 1.784 176.747 174.990 -0.045 0.000 1.373 97 C CA 0.926 59.908 59.018 -0.060 0.000 1.781 97 C CB -1.213 26.485 27.740 -0.070 0.000 1.886 97 C HN 1.010 nan 8.230 nan 0.000 0.520 98 G N 0.676 109.456 108.800 -0.034 0.000 2.220 98 G HA2 -0.346 3.610 3.960 -0.007 0.000 0.269 98 G HA3 -0.346 3.610 3.960 -0.007 0.000 0.269 98 G C 0.938 175.825 174.900 -0.022 0.000 0.977 98 G CA 0.973 46.060 45.100 -0.022 0.000 0.634 98 G HN 0.664 nan 8.290 nan 0.000 0.539 99 K N -0.348 120.033 120.400 -0.031 0.000 2.367 99 K HA 0.281 4.597 4.320 -0.007 0.000 0.195 99 K C 1.730 178.314 176.600 -0.027 0.000 1.060 99 K CA 0.458 56.727 56.287 -0.030 0.000 1.022 99 K CB 0.483 32.959 32.500 -0.040 0.000 0.894 99 K HN 0.701 nan 8.250 nan 0.000 0.540 100 C N 0.240 119.522 119.300 -0.030 0.000 2.500 100 C HA 0.329 4.785 4.460 -0.007 0.000 0.367 100 C C 1.942 176.924 174.990 -0.014 0.000 1.283 100 C CA -0.914 58.089 59.018 -0.026 0.000 2.456 100 C CB 1.323 29.041 27.740 -0.036 0.000 2.457 100 C HN 0.510 nan 8.230 nan 0.000 0.632 101 R N 0.475 120.970 120.500 -0.009 0.000 2.113 101 R HA -0.150 4.186 4.340 -0.007 0.000 0.244 101 R C 1.865 178.169 176.300 0.006 0.000 1.142 101 R CA 2.259 58.359 56.100 -0.000 0.000 0.953 101 R CB -0.229 30.073 30.300 0.003 0.000 0.860 101 R HN 0.847 nan 8.270 nan 0.000 0.438 102 I N 0.648 121.224 120.570 0.009 0.000 2.252 102 I HA -0.271 3.895 4.170 -0.007 0.000 0.245 102 I C 2.560 178.687 176.117 0.018 0.000 1.102 102 I CA 0.910 62.223 61.300 0.022 0.000 1.385 102 I CB -1.500 36.522 38.000 0.038 0.000 1.064 102 I HN 0.354 nan 8.210 nan 0.000 0.414 103 C N 0.839 120.141 119.300 0.004 0.000 2.422 103 C HA -0.125 4.331 4.460 -0.007 0.000 0.279 103 C C 2.606 177.602 174.990 0.009 0.000 1.305 103 C CA 0.613 59.633 59.018 0.004 0.000 1.757 103 C CB -0.933 26.800 27.740 -0.011 0.000 1.962 103 C HN 0.450 nan 8.230 nan 0.000 0.499 104 K N 0.446 120.849 120.400 0.006 0.000 2.418 104 K HA -0.009 4.307 4.320 -0.007 0.000 0.195 104 K C 0.583 177.190 176.600 0.012 0.000 1.035 104 K CA 0.167 56.458 56.287 0.007 0.000 1.003 104 K CB -0.108 32.393 32.500 0.002 0.000 0.793 104 K HN 0.381 nan 8.250 nan 0.000 0.494 105 N N 1.599 120.307 118.700 0.015 0.000 2.408 105 N HA 0.069 4.805 4.740 -0.007 0.000 0.257 105 N C -2.264 173.259 175.510 0.021 0.000 1.064 105 N CA -2.015 51.045 53.050 0.017 0.000 0.952 105 N CB 1.538 40.035 38.487 0.018 0.000 1.093 105 N HN -0.206 nan 8.380 nan 0.000 0.490 106 P HA -0.091 nan 4.420 nan 0.000 0.218 106 P C 0.230 177.542 177.300 0.020 0.000 1.146 106 P CA 1.204 64.317 63.100 0.022 0.000 0.813 106 P CB 0.406 32.118 31.700 0.019 0.000 0.778 107 E N -0.840 119.369 120.200 0.015 0.000 2.463 107 E HA 0.099 4.445 4.350 -0.007 0.000 0.193 107 E C 0.588 177.194 176.600 0.010 0.000 1.041 107 E CA 0.305 56.709 56.400 0.007 0.000 0.879 107 E CB -0.028 29.673 29.700 0.003 0.000 0.997 107 E HN 0.322 nan 8.360 nan 0.000 0.478 108 S N 1.005 116.720 115.700 0.025 0.000 2.634 108 S HA 0.523 4.989 4.470 -0.007 0.000 0.296 108 S C 0.363 175.001 174.600 0.063 0.000 1.104 108 S CA -0.779 57.446 58.200 0.041 0.000 0.920 108 S CB 1.658 64.886 63.200 0.047 0.000 1.111 108 S HN 0.063 nan 8.310 nan 0.000 0.493 109 N N -0.720 118.037 118.700 0.096 0.000 2.011 109 N HA -0.026 4.710 4.740 -0.007 0.000 0.228 109 N C -0.692 174.902 175.510 0.139 0.000 1.378 109 N CA -0.160 52.957 53.050 0.112 0.000 0.852 109 N CB -0.377 38.194 38.487 0.140 0.000 1.111 109 N HN 0.633 nan 8.380 nan 0.000 0.497 110 Y N 2.969 123.276 120.300 0.012 0.000 2.603 110 Y HA 0.255 4.802 4.550 -0.006 0.000 0.341 110 Y C 0.574 176.468 175.900 -0.011 0.000 1.272 110 Y CA -1.158 56.943 58.100 0.003 0.000 1.891 110 Y CB -0.953 37.511 38.460 0.006 0.000 1.910 110 Y HN 0.268 nan 8.280 nan 0.000 0.432 111 C N 5.123 124.350 119.300 -0.121 0.000 2.502 111 C HA -0.065 4.391 4.460 -0.007 0.000 0.404 111 C C 1.928 176.764 174.990 -0.255 0.000 1.409 111 C CA -0.242 58.686 59.018 -0.151 0.000 1.648 111 C CB -0.803 26.859 27.740 -0.129 0.000 2.571 111 C HN 0.936 nan 8.230 nan 0.000 0.601 112 L N 4.348 125.476 121.223 -0.158 0.000 2.549 112 L HA -0.061 4.275 4.340 -0.007 0.000 0.230 112 L C 2.058 178.834 176.870 -0.156 0.000 1.162 112 L CA 1.028 55.779 54.840 -0.149 0.000 0.834 112 L CB -0.615 41.399 42.059 -0.075 0.000 0.947 112 L HN 0.706 nan 8.230 nan 0.000 0.452 113 K N 0.677 120.981 120.400 -0.160 0.000 2.444 113 K HA 0.053 4.369 4.320 -0.007 0.000 0.193 113 K C 0.374 176.877 176.600 -0.162 0.000 1.024 113 K CA -0.089 56.116 56.287 -0.137 0.000 1.077 113 K CB -0.628 31.802 32.500 -0.116 0.000 0.833 113 K HN 0.509 nan 8.250 nan 0.000 0.517 114 N N 0.651 119.204 118.700 -0.244 0.000 2.381 114 N HA -0.078 4.658 4.740 -0.007 0.000 0.241 114 N C -0.156 175.254 175.510 -0.166 0.000 1.279 114 N CA 0.087 52.983 53.050 -0.256 0.000 0.896 114 N CB 0.573 38.771 38.487 -0.482 0.000 1.118 114 N HN -0.203 nan 8.380 nan 0.000 0.438 115 D N 0.075 120.408 120.400 -0.111 0.000 2.720 115 D HA 0.248 4.884 4.640 -0.007 0.000 0.285 115 D C 0.074 176.358 176.300 -0.027 0.000 1.359 115 D CA -0.203 53.764 54.000 -0.055 0.000 0.818 115 D CB -0.025 40.754 40.800 -0.035 0.000 1.108 115 D HN 0.516 nan 8.370 nan 0.000 0.474 116 L N -0.503 120.718 121.223 -0.003 0.000 2.185 116 L HA 0.345 4.681 4.340 -0.007 0.000 0.198 116 L C 2.583 179.518 176.870 0.108 0.000 1.079 116 L CA 1.294 56.172 54.840 0.063 0.000 0.780 116 L CB -0.869 41.296 42.059 0.176 0.000 0.955 116 L HN 0.230 nan 8.230 nan 0.000 0.462 117 G N -0.588 108.320 108.800 0.181 0.000 2.586 117 G HA2 -0.329 3.627 3.960 -0.007 0.000 0.218 117 G HA3 -0.329 3.627 3.960 -0.007 0.000 0.218 117 G C 0.823 175.772 174.900 0.082 0.000 1.216 117 G CA 0.924 46.117 45.100 0.156 0.000 0.786 117 G HN 0.414 nan 8.290 nan 0.000 0.583 118 N N 0.894 119.630 118.700 0.061 0.000 2.851 118 N HA 0.357 5.093 4.740 -0.007 0.000 0.248 118 N C -2.925 172.604 175.510 0.033 0.000 1.221 118 N CA -1.425 51.648 53.050 0.040 0.000 0.847 118 N CB 1.507 40.012 38.487 0.031 0.000 1.150 118 N HN -0.042 nan 8.380 nan 0.000 0.507 119 P HA -0.011 nan 4.420 nan 0.000 0.258 119 P C 0.211 177.529 177.300 0.031 0.000 1.187 119 P CA 0.229 63.357 63.100 0.046 0.000 0.767 119 P CB 0.628 32.370 31.700 0.071 0.000 0.770 120 R N 2.684 123.209 120.500 0.041 0.000 2.206 120 R HA 0.142 4.478 4.340 -0.007 0.000 0.198 120 R C 1.184 177.545 176.300 0.102 0.000 0.986 120 R CA 0.632 56.763 56.100 0.052 0.000 1.029 120 R CB -0.041 30.285 30.300 0.044 0.000 0.966 120 R HN 0.752 nan 8.270 nan 0.000 0.487 121 G N 2.373 111.251 108.800 0.130 0.000 2.272 121 G HA2 -0.275 3.681 3.960 -0.007 0.000 0.280 121 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.280 121 G C 0.085 175.175 174.900 0.316 0.000 1.067 121 G CA 0.791 46.043 45.100 0.252 0.000 0.902 121 G HN 0.477 nan 8.290 nan 0.000 0.500 122 T N -3.252 111.384 114.554 0.137 0.000 2.778 122 T HA 0.784 5.130 4.350 -0.007 0.000 0.293 122 T C 0.430 175.004 174.700 -0.210 0.000 1.144 122 T CA -0.987 61.096 62.100 -0.029 0.000 1.010 122 T CB 2.057 70.926 68.868 0.001 0.000 1.325 122 T HN 0.438 nan 8.240 nan 0.000 0.515 123 L N 0.550 121.564 121.223 -0.348 0.000 2.567 123 L HA 0.376 4.712 4.340 -0.007 0.000 0.238 123 L C 2.133 178.917 176.870 -0.143 0.000 1.168 123 L CA -0.861 53.810 54.840 -0.282 0.000 0.817 123 L CB 0.291 42.163 42.059 -0.311 0.000 1.409 123 L HN 0.835 nan 8.230 nan 0.000 0.502 124 Q N 0.174 119.908 119.800 -0.111 0.000 2.364 124 Q HA -0.178 4.158 4.340 -0.007 0.000 0.209 124 Q C 0.641 176.601 176.000 -0.066 0.000 0.977 124 Q CA 1.222 56.976 55.803 -0.081 0.000 0.885 124 Q CB -0.066 28.626 28.738 -0.077 0.000 0.941 124 Q HN 0.596 nan 8.270 nan 0.000 0.464 125 D N -1.343 119.017 120.400 -0.067 0.000 2.325 125 D HA 0.044 4.680 4.640 -0.007 0.000 0.225 125 D C 0.985 177.260 176.300 -0.041 0.000 1.096 125 D CA 0.631 54.602 54.000 -0.048 0.000 0.844 125 D CB 0.079 40.855 40.800 -0.040 0.000 0.925 125 D HN 0.225 nan 8.370 nan 0.000 0.513 126 G N 0.347 109.119 108.800 -0.047 0.000 2.148 126 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.254 126 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.254 126 G C 0.398 175.286 174.900 -0.019 0.000 0.981 126 G CA 0.779 45.864 45.100 -0.026 0.000 0.670 126 G HN 0.817 nan 8.290 nan 0.000 0.528 127 T N -2.819 111.707 114.554 -0.046 0.000 2.926 127 T HA 0.813 5.159 4.350 -0.007 0.000 0.289 127 T C -0.066 174.596 174.700 -0.063 0.000 1.054 127 T CA -0.911 61.170 62.100 -0.032 0.000 1.015 127 T CB 2.336 71.187 68.868 -0.028 0.000 1.167 127 T HN 0.419 nan 8.240 nan 0.000 0.526 128 R N -0.207 120.296 120.500 0.004 0.000 2.720 128 R HA 0.591 4.927 4.340 -0.007 0.000 0.272 128 R C 0.726 177.080 176.300 0.089 0.000 0.991 128 R CA -1.113 55.050 56.100 0.104 0.000 1.010 128 R CB 1.096 31.510 30.300 0.189 0.000 1.141 128 R HN 0.463 nan 8.270 nan 0.000 0.494 129 R N 0.946 121.549 120.500 0.170 0.000 2.476 129 R HA 0.219 4.555 4.340 -0.007 0.000 0.276 129 R C -0.351 175.822 176.300 -0.212 0.000 0.941 129 R CA 0.183 56.216 56.100 -0.112 0.000 1.088 129 R CB 0.520 30.668 30.300 -0.253 0.000 1.216 129 R HN 0.412 nan 8.270 nan 0.000 0.533 130 F N 1.127 121.110 119.950 0.055 0.000 2.450 130 F HA 0.385 4.908 4.527 -0.007 0.000 0.332 130 F C 0.725 176.520 175.800 -0.008 0.000 1.093 130 F CA -0.722 57.263 58.000 -0.026 0.000 1.003 130 F CB 1.976 40.898 39.000 -0.129 0.000 1.151 130 F HN -0.201 nan 8.300 nan 0.000 0.474 131 T N -0.752 113.932 114.554 0.217 0.000 2.916 131 T HA 0.571 4.917 4.350 -0.007 0.000 0.305 131 T C -1.527 173.253 174.700 0.133 0.000 1.119 131 T CA -0.934 61.248 62.100 0.136 0.000 1.008 131 T CB 1.477 70.406 68.868 0.101 0.000 1.129 131 T HN 0.830 nan 8.240 nan 0.000 0.480 132 C N 2.260 121.646 119.300 0.144 0.000 2.705 132 C HA 0.639 5.095 4.460 -0.007 0.000 0.369 132 C C 0.452 175.576 174.990 0.223 0.000 1.069 132 C CA -0.033 59.099 59.018 0.190 0.000 1.260 132 C CB -0.230 27.643 27.740 0.222 0.000 1.764 132 C HN 1.335 nan 8.230 nan 0.000 0.469 133 S N 3.564 119.359 115.700 0.158 0.000 3.559 133 S HA -0.132 4.334 4.470 -0.007 0.000 0.369 133 S C 1.267 175.925 174.600 0.097 0.000 0.987 133 S CA 1.792 60.060 58.200 0.113 0.000 1.187 133 S CB -1.471 61.788 63.200 0.099 0.000 0.914 133 S HN 2.673 nan 8.310 nan 0.000 0.480 134 G N -0.263 108.592 108.800 0.091 0.000 2.179 134 G HA2 -0.318 3.638 3.960 -0.007 0.000 0.260 134 G HA3 -0.318 3.638 3.960 -0.007 0.000 0.260 134 G C -0.179 174.774 174.900 0.088 0.000 0.977 134 G CA 0.750 45.895 45.100 0.074 0.000 0.641 134 G HN 0.685 nan 8.290 nan 0.000 0.533 135 K N 1.697 122.175 120.400 0.130 0.000 2.206 135 K HA 0.506 4.822 4.320 -0.007 0.000 0.264 135 K C -2.482 174.185 176.600 0.112 0.000 0.967 135 K CA -2.016 54.356 56.287 0.142 0.000 0.844 135 K CB 2.582 35.229 32.500 0.245 0.000 1.099 135 K HN 0.064 nan 8.250 nan 0.000 0.441 136 P HA 0.179 nan 4.420 nan 0.000 0.274 136 P C -0.619 176.660 177.300 -0.035 0.000 1.231 136 P CA -0.229 62.883 63.100 0.020 0.000 0.790 136 P CB 0.783 32.469 31.700 -0.022 0.000 0.951 137 I N 2.113 122.679 120.570 -0.007 0.000 2.474 137 I HA 0.286 4.452 4.170 -0.007 0.000 0.294 137 I C 0.758 176.888 176.117 0.022 0.000 1.005 137 I CA -0.906 60.354 61.300 -0.065 0.000 1.113 137 I CB 0.718 38.640 38.000 -0.130 0.000 1.289 137 I HN 0.418 nan 8.210 nan 0.000 0.436 138 H N 4.437 123.571 119.070 0.107 0.000 2.707 138 H HA 0.236 4.789 4.556 -0.006 0.000 0.359 138 H C 0.235 175.717 175.328 0.257 0.000 1.113 138 H CA 0.251 56.423 56.048 0.206 0.000 1.422 138 H CB 0.626 30.474 29.762 0.143 0.000 1.443 138 H HN 0.412 nan 8.280 nan 0.000 0.591 139 H N 1.376 120.676 119.070 0.384 0.000 2.509 139 H HA 0.154 4.706 4.556 -0.007 0.000 0.359 139 H C -0.690 174.853 175.328 0.359 0.000 1.253 139 H CA -0.236 56.042 56.048 0.384 0.000 1.373 139 H CB 1.200 31.143 29.762 0.302 0.000 1.555 139 H HN 0.466 nan 8.280 nan 0.000 0.586 140 F N 0.865 120.966 119.950 0.251 0.000 2.507 140 F HA 0.151 4.674 4.527 -0.007 0.000 0.328 140 F C 0.522 176.395 175.800 0.121 0.000 1.136 140 F CA -0.897 57.185 58.000 0.136 0.000 0.930 140 F CB 0.805 39.854 39.000 0.081 0.000 1.166 140 F HN 0.417 nan 8.300 nan 0.000 0.436 141 V N 3.308 123.019 119.914 -0.338 0.000 4.614 141 V HA -0.242 3.874 4.120 -0.007 0.000 0.246 141 V C 0.884 176.918 176.094 -0.099 0.000 0.564 141 V CA 1.276 63.368 62.300 -0.346 0.000 0.790 141 V CB -2.402 29.010 31.823 -0.685 0.000 0.747 141 V HN 2.099 nan 8.190 nan 0.000 1.119 142 G N -1.568 107.241 108.800 0.014 0.000 2.196 142 G HA2 -0.227 3.729 3.960 -0.007 0.000 0.268 142 G HA3 -0.227 3.729 3.960 -0.007 0.000 0.268 142 G C 0.995 175.962 174.900 0.111 0.000 0.975 142 G CA 1.261 46.387 45.100 0.043 0.000 0.648 142 G HN 2.277 nan 8.290 nan 0.000 0.538 143 V N -4.442 115.553 119.914 0.135 0.000 3.250 143 V HA 0.562 4.678 4.120 -0.007 0.000 0.240 143 V C 1.421 177.635 176.094 0.199 0.000 1.275 143 V CA 1.116 63.502 62.300 0.143 0.000 1.206 143 V CB -0.109 31.763 31.823 0.082 0.000 0.976 143 V HN 1.207 nan 8.190 nan 0.000 0.467 144 S N 2.367 118.200 115.700 0.222 0.000 3.356 144 S HA -0.173 4.293 4.470 -0.007 0.000 0.376 144 S C 1.123 175.772 174.600 0.082 0.000 0.924 144 S CA 1.139 59.450 58.200 0.184 0.000 1.316 144 S CB -1.418 61.930 63.200 0.246 0.000 0.922 144 S HN 1.233 nan 8.310 nan 0.000 0.553 145 T N -2.147 112.391 114.554 -0.027 0.000 3.129 145 T HA 0.193 4.539 4.350 -0.007 0.000 0.251 145 T C 0.471 175.218 174.700 0.079 0.000 1.117 145 T CA 0.087 62.152 62.100 -0.058 0.000 1.034 145 T CB -0.343 68.470 68.868 -0.091 0.000 0.968 145 T HN 0.573 nan 8.240 nan 0.000 0.526 146 F N 2.445 122.458 119.950 0.106 0.000 2.733 146 F HA 0.489 5.012 4.527 -0.007 0.000 0.344 146 F C 0.860 176.723 175.800 0.105 0.000 1.179 146 F CA -0.869 57.260 58.000 0.216 0.000 1.316 146 F CB 0.025 39.130 39.000 0.175 0.000 1.577 146 F HN 0.189 nan 8.300 nan 0.000 0.591 147 S N -0.056 115.677 115.700 0.055 0.000 2.533 147 S HA 0.179 4.645 4.470 -0.007 0.000 0.271 147 S C 0.463 174.872 174.600 -0.320 0.000 1.143 147 S CA -0.647 57.509 58.200 -0.072 0.000 0.891 147 S CB 1.770 64.947 63.200 -0.037 0.000 1.105 147 S HN 0.462 nan 8.310 nan 0.000 0.468 148 Q N 1.352 121.021 119.800 -0.219 0.000 2.234 148 Q HA -0.040 4.296 4.340 -0.007 0.000 0.206 148 Q C -0.685 175.013 176.000 -0.503 0.000 0.980 148 Q CA 1.475 57.081 55.803 -0.329 0.000 0.869 148 Q CB 0.008 28.761 28.738 0.025 0.000 0.912 148 Q HN 0.669 nan 8.270 nan 0.000 0.436 149 Y N -1.437 118.795 120.300 -0.113 0.000 2.433 149 Y HA 0.365 4.911 4.550 -0.007 0.000 0.337 149 Y C -0.279 175.666 175.900 0.075 0.000 1.026 149 Y CA -0.689 57.383 58.100 -0.047 0.000 1.037 149 Y CB 2.506 40.966 38.460 -0.001 0.000 1.245 149 Y HN -0.317 nan 8.280 nan 0.000 0.443 150 T N 2.323 116.981 114.554 0.173 0.000 2.906 150 T HA 0.770 5.116 4.350 -0.007 0.000 0.295 150 T C -1.765 172.986 174.700 0.085 0.000 1.075 150 T CA -0.539 61.691 62.100 0.217 0.000 1.005 150 T CB 1.149 70.141 68.868 0.206 0.000 1.136 150 T HN 0.323 nan 8.240 nan 0.000 0.498 151 V N 3.719 123.633 119.914 0.000 0.000 2.495 151 V HA 0.760 4.876 4.120 -0.007 0.000 0.298 151 V C -0.460 175.650 176.094 0.027 0.000 1.031 151 V CA -0.498 61.792 62.300 -0.016 0.000 0.871 151 V CB 1.584 33.355 31.823 -0.087 0.000 0.988 151 V HN 0.791 nan 8.190 nan 0.000 0.432 152 V N 2.345 122.265 119.914 0.011 0.000 3.078 152 V HA 0.475 4.591 4.120 -0.007 0.000 0.311 152 V C -0.531 175.552 176.094 -0.018 0.000 1.138 152 V CA -1.028 61.276 62.300 0.007 0.000 1.007 152 V CB 2.419 34.249 31.823 0.013 0.000 1.045 152 V HN 0.805 nan 8.190 nan 0.000 0.432 153 D N 1.141 121.522 120.400 -0.030 0.000 2.399 153 D HA 0.056 4.692 4.640 -0.007 0.000 0.241 153 D C 0.947 177.237 176.300 -0.017 0.000 1.133 153 D CA 0.161 54.145 54.000 -0.026 0.000 0.890 153 D CB 1.664 42.437 40.800 -0.045 0.000 1.201 153 D HN 0.829 nan 8.370 nan 0.000 0.432 154 E N 1.751 121.955 120.200 0.006 0.000 2.118 154 E HA -0.245 4.101 4.350 -0.007 0.000 0.195 154 E C 1.172 177.765 176.600 -0.012 0.000 0.992 154 E CA 1.171 57.577 56.400 0.009 0.000 0.804 154 E CB 0.103 29.833 29.700 0.050 0.000 0.741 154 E HN 0.430 nan 8.360 nan 0.000 0.458 155 N N 0.054 118.739 118.700 -0.025 0.000 2.521 155 N HA -0.038 4.697 4.740 -0.007 0.000 0.188 155 N C 0.431 175.902 175.510 -0.064 0.000 1.146 155 N CA 0.885 53.908 53.050 -0.044 0.000 0.893 155 N CB 0.426 38.880 38.487 -0.055 0.000 0.975 155 N HN 0.126 nan 8.380 nan 0.000 0.451 156 A N -0.293 122.489 122.820 -0.063 0.000 2.701 156 A HA 0.538 4.854 4.320 -0.007 0.000 0.297 156 A C -0.617 176.924 177.584 -0.071 0.000 1.197 156 A CA -0.456 51.530 52.037 -0.085 0.000 0.963 156 A CB 0.288 19.240 19.000 -0.080 0.000 1.175 156 A HN 0.060 nan 8.150 nan 0.000 0.531 157 V N 0.319 120.200 119.914 -0.056 0.000 2.612 157 V HA 0.678 4.794 4.120 -0.007 0.000 0.301 157 V C -0.129 175.941 176.094 -0.039 0.000 1.059 157 V CA -0.496 61.778 62.300 -0.045 0.000 0.886 157 V CB 1.437 33.241 31.823 -0.031 0.000 1.007 157 V HN 0.539 nan 8.190 nan 0.000 0.426 158 A N 4.039 126.836 122.820 -0.038 0.000 2.304 158 A HA 0.738 5.054 4.320 -0.007 0.000 0.323 158 A C -0.298 177.273 177.584 -0.021 0.000 1.195 158 A CA -0.685 51.336 52.037 -0.026 0.000 0.826 158 A CB 1.105 20.091 19.000 -0.022 0.000 1.184 158 A HN 0.797 nan 8.150 nan 0.000 0.496 159 K N 2.940 123.330 120.400 -0.016 0.000 2.276 159 K HA 0.548 4.864 4.320 -0.007 0.000 0.283 159 K C -0.457 176.136 176.600 -0.012 0.000 1.044 159 K CA -0.226 56.052 56.287 -0.015 0.000 0.944 159 K CB 0.290 32.784 32.500 -0.011 0.000 1.012 159 K HN 0.724 nan 8.250 nan 0.000 0.472 160 I N -0.807 119.754 120.570 -0.015 0.000 3.206 160 I HA 0.379 4.545 4.170 -0.007 0.000 0.313 160 I C -0.259 175.851 176.117 -0.011 0.000 1.103 160 I CA -1.203 60.089 61.300 -0.013 0.000 0.985 160 I CB 1.378 39.365 38.000 -0.022 0.000 1.240 160 I HN 0.497 nan 8.210 nan 0.000 0.464 161 D N 1.797 122.194 120.400 -0.006 0.000 2.586 161 D HA -0.016 4.620 4.640 -0.007 0.000 0.234 161 D C 1.114 177.411 176.300 -0.005 0.000 1.132 161 D CA 0.787 54.786 54.000 -0.001 0.000 0.860 161 D CB 1.634 42.440 40.800 0.009 0.000 1.159 161 D HN 0.741 nan 8.370 nan 0.000 0.490 162 A N 3.903 126.720 122.820 -0.004 0.000 2.070 162 A HA -0.031 4.285 4.320 -0.007 0.000 0.220 162 A C 1.814 179.396 177.584 -0.003 0.000 1.159 162 A CA 1.659 53.693 52.037 -0.006 0.000 0.656 162 A CB -0.049 18.948 19.000 -0.005 0.000 0.800 162 A HN 0.605 nan 8.150 nan 0.000 0.453 163 A N -0.489 122.332 122.820 0.002 0.000 2.345 163 A HA 0.454 4.770 4.320 -0.007 0.000 0.225 163 A C 0.845 178.440 177.584 0.018 0.000 1.243 163 A CA 0.038 52.078 52.037 0.007 0.000 0.875 163 A CB -0.255 18.748 19.000 0.005 0.000 0.929 163 A HN 0.255 nan 8.150 nan 0.000 0.502 164 S N 2.888 118.596 115.700 0.014 0.000 2.549 164 S HA 0.294 4.760 4.470 -0.007 0.000 0.286 164 S C -2.469 172.135 174.600 0.007 0.000 1.314 164 S CA -0.430 57.781 58.200 0.019 0.000 1.062 164 S CB 0.368 63.555 63.200 -0.022 0.000 0.865 164 S HN 0.387 nan 8.310 nan 0.000 0.498 165 P HA 0.204 nan 4.420 nan 0.000 0.280 165 P C 0.460 177.730 177.300 -0.049 0.000 1.386 165 P CA -0.296 62.814 63.100 0.017 0.000 0.899 165 P CB 0.360 32.110 31.700 0.083 0.000 1.098 166 L N 2.562 123.760 121.223 -0.040 0.000 2.187 166 L HA -0.180 4.156 4.340 -0.007 0.000 0.213 166 L C 2.445 179.291 176.870 -0.040 0.000 1.100 166 L CA 1.439 56.247 54.840 -0.053 0.000 0.765 166 L CB -0.764 41.274 42.059 -0.034 0.000 0.904 166 L HN 0.372 nan 8.230 nan 0.000 0.437 167 E N 1.037 121.228 120.200 -0.015 0.000 2.409 167 E HA -0.198 4.148 4.350 -0.007 0.000 0.198 167 E C 1.433 178.021 176.600 -0.019 0.000 1.024 167 E CA 1.105 57.506 56.400 0.002 0.000 0.861 167 E CB 0.094 29.804 29.700 0.017 0.000 0.788 167 E HN 0.529 nan 8.360 nan 0.000 0.521 168 K N 0.345 120.704 120.400 -0.067 0.000 2.312 168 K HA 0.064 4.380 4.320 -0.007 0.000 0.206 168 K C 2.204 178.638 176.600 -0.275 0.000 1.121 168 K CA 0.821 57.038 56.287 -0.117 0.000 0.923 168 K CB 0.280 32.756 32.500 -0.039 0.000 1.162 168 K HN 0.077 nan 8.250 nan 0.000 0.478 169 V N 0.895 120.560 119.914 -0.414 0.000 3.026 169 V HA -0.205 3.910 4.120 -0.007 0.000 0.265 169 V C 2.319 178.303 176.094 -0.183 0.000 1.121 169 V CA 1.413 63.446 62.300 -0.446 0.000 1.142 169 V CB -1.770 29.791 31.823 -0.435 0.000 0.730 169 V HN 0.457 nan 8.190 nan 0.000 0.503 170 C N -0.283 118.956 119.300 -0.103 0.000 2.410 170 C HA -0.020 4.436 4.460 -0.007 0.000 0.281 170 C C 2.417 177.420 174.990 0.022 0.000 1.318 170 C CA 0.466 59.470 59.018 -0.023 0.000 1.776 170 C CB -1.892 25.853 27.740 0.008 0.000 1.942 170 C HN 0.576 nan 8.230 nan 0.000 0.508 171 L N 0.555 121.785 121.223 0.011 0.000 2.362 171 L HA 0.005 4.341 4.340 -0.007 0.000 0.219 171 L C 2.540 179.513 176.870 0.172 0.000 1.134 171 L CA 1.254 56.146 54.840 0.086 0.000 0.807 171 L CB -0.573 41.532 42.059 0.077 0.000 0.927 171 L HN 0.363 nan 8.230 nan 0.000 0.447 172 I N 0.018 120.663 120.570 0.126 0.000 3.001 172 I HA -0.103 4.063 4.170 -0.007 0.000 0.268 172 I C 2.388 178.676 176.117 0.286 0.000 1.267 172 I CA 0.743 62.160 61.300 0.195 0.000 1.472 172 I CB -0.366 37.693 38.000 0.098 0.000 1.089 172 I HN 0.212 nan 8.210 nan 0.000 0.468 173 G N -0.682 108.266 108.800 0.247 0.000 2.534 173 G HA2 -0.165 3.791 3.960 -0.007 0.000 0.217 173 G HA3 -0.165 3.791 3.960 -0.007 0.000 0.217 173 G C 1.163 176.390 174.900 0.545 0.000 1.128 173 G CA 0.944 46.218 45.100 0.290 0.000 0.784 173 G HN 0.500 nan 8.290 nan 0.000 0.542 174 C N -2.641 116.995 119.300 0.559 0.000 3.269 174 C HA 0.439 4.895 4.460 -0.007 0.000 0.227 174 C C 2.869 178.126 174.990 0.444 0.000 2.518 174 C CA 1.532 60.977 59.018 0.713 0.000 1.174 174 C CB -0.506 27.550 27.740 0.527 0.000 1.363 174 C HN 0.386 nan 8.230 nan 0.000 0.689 175 G N 0.804 109.775 108.800 0.285 0.000 2.599 175 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.219 175 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.219 175 G C 1.373 176.369 174.900 0.160 0.000 1.193 175 G CA 1.744 46.966 45.100 0.204 0.000 0.778 175 G HN 0.680 nan 8.290 nan 0.000 0.589 176 F N 1.755 121.737 119.950 0.053 0.000 2.084 176 F HA -0.074 4.449 4.527 -0.006 0.000 0.296 176 F C 3.050 178.823 175.800 -0.044 0.000 1.111 176 F CA 2.049 60.036 58.000 -0.022 0.000 1.224 176 F CB -0.198 38.748 39.000 -0.090 0.000 0.991 176 F HN 0.172 nan 8.300 nan 0.000 0.471 177 S N -0.214 115.333 115.700 -0.254 0.000 2.370 177 S HA -0.205 4.261 4.470 -0.007 0.000 0.226 177 S C 1.895 176.329 174.600 -0.278 0.000 1.033 177 S CA 1.781 59.732 58.200 -0.416 0.000 1.011 177 S CB -0.765 62.046 63.200 -0.647 0.000 0.852 177 S HN 0.490 nan 8.310 nan 0.000 0.457 178 T N 1.641 116.097 114.554 -0.164 0.000 2.622 178 T HA -0.072 4.274 4.350 -0.007 0.000 0.266 178 T C 2.100 176.756 174.700 -0.072 0.000 1.047 178 T CA 1.483 63.571 62.100 -0.021 0.000 1.159 178 T CB -0.984 67.996 68.868 0.187 0.000 0.863 178 T HN 0.550 nan 8.240 nan 0.000 0.422 179 G N -0.381 108.358 108.800 -0.101 0.000 2.421 179 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.216 179 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.216 179 G C 1.416 176.165 174.900 -0.252 0.000 1.171 179 G CA 0.718 45.730 45.100 -0.147 0.000 0.775 179 G HN 0.506 nan 8.290 nan 0.000 0.543 180 Y N 1.770 121.753 120.300 -0.528 0.000 2.145 180 Y HA -0.043 4.503 4.550 -0.006 0.000 0.286 180 Y C 2.867 178.564 175.900 -0.338 0.000 1.145 180 Y CA 1.826 59.594 58.100 -0.552 0.000 1.148 180 Y CB -0.481 37.344 38.460 -1.060 0.000 0.981 180 Y HN 0.143 nan 8.280 nan 0.000 0.507 181 G N -1.507 107.226 108.800 -0.112 0.000 2.422 181 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.218 181 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.218 181 G C 1.862 176.550 174.900 -0.352 0.000 1.146 181 G CA 1.001 45.867 45.100 -0.390 0.000 0.769 181 G HN 0.420 nan 8.290 nan 0.000 0.547 182 S N 0.705 116.273 115.700 -0.220 0.000 2.400 182 S HA -0.051 4.415 4.470 -0.007 0.000 0.232 182 S C 2.647 177.245 174.600 -0.004 0.000 1.025 182 S CA 1.341 59.498 58.200 -0.071 0.000 0.993 182 S CB -0.209 63.001 63.200 0.016 0.000 0.808 182 S HN 0.611 nan 8.310 nan 0.000 0.478 183 A N 0.543 123.206 122.820 -0.261 0.000 1.871 183 A HA 0.121 4.437 4.320 -0.007 0.000 0.211 183 A C 2.269 179.682 177.584 -0.285 0.000 1.207 183 A CA 0.934 52.791 52.037 -0.300 0.000 0.620 183 A CB -0.651 18.008 19.000 -0.567 0.000 0.860 183 A HN 0.324 nan 8.150 nan 0.000 0.450 184 V N 0.042 119.721 119.914 -0.393 0.000 2.488 184 V HA -0.126 3.990 4.120 -0.007 0.000 0.246 184 V C 2.423 178.368 176.094 -0.248 0.000 1.046 184 V CA 2.348 64.447 62.300 -0.335 0.000 1.053 184 V CB -0.446 31.139 31.823 -0.398 0.000 0.679 184 V HN 0.656 nan 8.190 nan 0.000 0.458 185 K N -0.561 119.661 120.400 -0.298 0.000 2.240 185 K HA 0.050 4.366 4.320 -0.007 0.000 0.202 185 K C 1.934 178.417 176.600 -0.195 0.000 1.053 185 K CA 0.702 56.817 56.287 -0.288 0.000 0.973 185 K CB 0.372 32.550 32.500 -0.536 0.000 0.924 185 K HN 0.197 nan 8.250 nan 0.000 0.477 186 V N 1.181 120.994 119.914 -0.168 0.000 2.256 186 V HA -0.062 4.054 4.120 -0.007 0.000 0.240 186 V C 2.327 178.408 176.094 -0.022 0.000 1.036 186 V CA 1.981 64.235 62.300 -0.076 0.000 1.008 186 V CB -0.468 31.332 31.823 -0.038 0.000 0.648 186 V HN 0.443 nan 8.190 nan 0.000 0.453 187 A N -1.318 121.512 122.820 0.017 0.000 2.014 187 A HA -0.072 4.244 4.320 -0.007 0.000 0.218 187 A C 1.178 178.707 177.584 -0.093 0.000 1.163 187 A CA 0.828 52.875 52.037 0.018 0.000 0.652 187 A CB -0.360 18.664 19.000 0.041 0.000 0.808 187 A HN 0.601 nan 8.150 nan 0.000 0.449 188 K N -0.592 119.707 120.400 -0.167 0.000 3.393 188 K HA -0.114 4.202 4.320 -0.007 0.000 0.272 188 K C -0.491 175.876 176.600 -0.389 0.000 1.004 188 K CA 0.369 56.542 56.287 -0.189 0.000 0.764 188 K CB -2.198 30.264 32.500 -0.062 0.000 1.373 188 K HN 0.265 nan 8.250 nan 0.000 0.458 189 V N 1.547 121.078 119.914 -0.638 0.000 2.720 189 V HA -0.057 4.059 4.120 -0.007 0.000 0.307 189 V C 1.343 177.218 176.094 -0.365 0.000 1.071 189 V CA 0.935 62.680 62.300 -0.925 0.000 1.199 189 V CB 0.916 32.398 31.823 -0.567 0.000 0.900 189 V HN 0.544 nan 8.190 nan 0.000 0.494 190 T N 4.557 119.027 114.554 -0.140 0.000 2.925 190 T HA 0.551 4.897 4.350 -0.007 0.000 0.285 190 T C -2.650 172.079 174.700 0.048 0.000 1.021 190 T CA -2.271 59.851 62.100 0.036 0.000 1.042 190 T CB 1.864 70.831 68.868 0.163 0.000 1.037 190 T HN 0.530 nan 8.240 nan 0.000 0.481 191 P HA 0.271 nan 4.420 nan 0.000 0.268 191 P C 1.032 178.360 177.300 0.048 0.000 1.204 191 P CA 0.691 63.808 63.100 0.029 0.000 0.768 191 P CB 0.565 32.277 31.700 0.020 0.000 0.842 192 G N 1.879 110.707 108.800 0.046 0.000 2.199 192 G HA2 -0.248 3.708 3.960 -0.007 0.000 0.254 192 G HA3 -0.248 3.708 3.960 -0.007 0.000 0.254 192 G C 0.384 175.324 174.900 0.067 0.000 0.982 192 G CA 0.377 45.505 45.100 0.047 0.000 0.632 192 G HN 0.867 nan 8.290 nan 0.000 0.529 193 S N -0.069 115.699 115.700 0.112 0.000 2.655 193 S HA 0.696 5.162 4.470 -0.007 0.000 0.265 193 S C 0.289 174.979 174.600 0.151 0.000 1.240 193 S CA 0.664 58.963 58.200 0.165 0.000 0.986 193 S CB 1.598 65.019 63.200 0.368 0.000 0.985 193 S HN 1.586 nan 8.310 nan 0.000 0.562 194 T N -1.484 113.162 114.554 0.152 0.000 2.797 194 T HA 0.671 5.017 4.350 -0.007 0.000 0.279 194 T C -0.384 174.435 174.700 0.199 0.000 0.991 194 T CA -0.803 61.373 62.100 0.127 0.000 0.979 194 T CB -0.012 68.896 68.868 0.067 0.000 0.943 194 T HN 0.752 nan 8.240 nan 0.000 0.444 195 C N 2.192 121.608 119.300 0.193 0.000 2.707 195 C HA 0.974 5.430 4.460 -0.007 0.000 0.313 195 C C 0.254 175.362 174.990 0.196 0.000 1.209 195 C CA -0.809 58.372 59.018 0.272 0.000 1.635 195 C CB 1.088 29.020 27.740 0.320 0.000 2.206 195 C HN 1.235 nan 8.230 nan 0.000 0.485 196 A N 1.515 124.490 122.820 0.258 0.000 2.343 196 A HA 0.804 5.120 4.320 -0.007 0.000 0.308 196 A C -1.220 176.562 177.584 0.330 0.000 1.092 196 A CA -0.292 51.855 52.037 0.184 0.000 0.751 196 A CB 0.932 20.042 19.000 0.182 0.000 1.203 196 A HN 0.754 nan 8.150 nan 0.000 0.452 197 V N 2.759 122.779 119.914 0.177 0.000 2.378 197 V HA 0.383 4.499 4.120 -0.007 0.000 0.288 197 V C -1.020 175.166 176.094 0.153 0.000 1.016 197 V CA -0.200 62.250 62.300 0.250 0.000 0.840 197 V CB 0.861 32.744 31.823 0.101 0.000 0.994 197 V HN 0.743 nan 8.190 nan 0.000 0.431 198 F N 3.294 123.336 119.950 0.153 0.000 2.371 198 F HA 0.692 5.214 4.527 -0.008 0.000 0.363 198 F C 0.927 176.803 175.800 0.126 0.000 1.122 198 F CA 0.147 58.224 58.000 0.128 0.000 1.129 198 F CB 1.524 40.596 39.000 0.120 0.000 1.173 198 F HN 0.757 nan 8.300 nan 0.000 0.489 199 G N 4.204 113.141 108.800 0.229 0.000 3.367 199 G HA2 -0.107 3.849 3.960 -0.007 0.000 0.686 199 G HA3 -0.107 3.849 3.960 -0.007 0.000 0.686 199 G C -0.960 174.025 174.900 0.142 0.000 1.146 199 G CA -1.118 44.093 45.100 0.185 0.000 0.913 199 G HN 0.677 nan 8.290 nan 0.000 0.554 200 L N 2.743 124.042 121.223 0.126 0.000 3.168 200 L HA 0.480 4.816 4.340 -0.007 0.000 0.277 200 L C 1.502 178.426 176.870 0.090 0.000 1.308 200 L CA 0.050 54.957 54.840 0.112 0.000 0.976 200 L CB 0.313 42.458 42.059 0.144 0.000 1.383 200 L HN 0.773 nan 8.230 nan 0.000 0.572 201 G N -0.510 108.341 108.800 0.085 0.000 2.531 201 G HA2 0.354 4.310 3.960 -0.007 0.000 0.253 201 G HA3 0.354 4.310 3.960 -0.007 0.000 0.253 201 G C 1.025 175.969 174.900 0.073 0.000 1.439 201 G CA 0.255 45.397 45.100 0.069 0.000 1.056 201 G HN 0.236 nan 8.290 nan 0.000 0.555 202 G N -1.298 107.543 108.800 0.069 0.000 2.422 202 G HA2 -0.117 3.839 3.960 -0.007 0.000 0.218 202 G HA3 -0.117 3.839 3.960 -0.007 0.000 0.218 202 G C 1.610 176.567 174.900 0.095 0.000 1.146 202 G CA 1.508 46.658 45.100 0.084 0.000 0.769 202 G HN 0.406 nan 8.290 nan 0.000 0.547 203 V N 1.380 121.347 119.914 0.089 0.000 2.379 203 V HA 0.009 4.125 4.120 -0.007 0.000 0.245 203 V C 3.123 179.245 176.094 0.048 0.000 1.044 203 V CA 1.813 64.159 62.300 0.078 0.000 1.036 203 V CB -1.076 30.805 31.823 0.096 0.000 0.664 203 V HN 0.409 nan 8.190 nan 0.000 0.453 204 G N 0.010 108.848 108.800 0.065 0.000 2.418 204 G HA2 -0.191 3.765 3.960 -0.007 0.000 0.217 204 G HA3 -0.191 3.765 3.960 -0.007 0.000 0.217 204 G C 1.603 176.517 174.900 0.024 0.000 1.158 204 G CA 0.808 45.938 45.100 0.050 0.000 0.771 204 G HN 0.453 nan 8.290 nan 0.000 0.545 205 L N 0.862 122.118 121.223 0.055 0.000 2.131 205 L HA -0.076 4.260 4.340 -0.007 0.000 0.210 205 L C 3.068 179.976 176.870 0.063 0.000 1.092 205 L CA 1.098 55.976 54.840 0.063 0.000 0.759 205 L CB -0.232 41.880 42.059 0.089 0.000 0.903 205 L HN 0.177 nan 8.230 nan 0.000 0.435 206 S N -0.822 114.915 115.700 0.062 0.000 2.428 206 S HA -0.090 4.376 4.470 -0.007 0.000 0.230 206 S C 1.999 176.548 174.600 -0.085 0.000 1.014 206 S CA 0.697 58.928 58.200 0.051 0.000 0.957 206 S CB 0.023 63.223 63.200 -0.000 0.000 0.784 206 S HN 0.162 nan 8.310 nan 0.000 0.499 207 V N 1.406 121.230 119.914 -0.149 0.000 2.358 207 V HA -0.109 4.007 4.120 -0.007 0.000 0.246 207 V C 2.307 178.221 176.094 -0.300 0.000 1.047 207 V CA 1.243 63.342 62.300 -0.336 0.000 1.035 207 V CB -0.708 30.868 31.823 -0.412 0.000 0.658 207 V HN 0.334 nan 8.190 nan 0.000 0.452 208 V N -0.336 119.488 119.914 -0.150 0.000 2.332 208 V HA -0.371 3.745 4.120 -0.007 0.000 0.248 208 V C 2.387 178.445 176.094 -0.061 0.000 1.055 208 V CA 2.495 64.742 62.300 -0.089 0.000 1.038 208 V CB -0.634 31.179 31.823 -0.015 0.000 0.651 208 V HN 0.463 nan 8.190 nan 0.000 0.450 209 M N 0.131 119.732 119.600 0.002 0.000 2.086 209 M HA -0.106 4.370 4.480 -0.007 0.000 0.261 209 M C 2.334 178.627 176.300 -0.011 0.000 1.067 209 M CA 2.243 57.601 55.300 0.097 0.000 1.116 209 M CB -0.969 31.801 32.600 0.283 0.000 1.348 209 M HN 0.488 nan 8.290 nan 0.000 0.407 210 G N -0.436 108.224 108.800 -0.234 0.000 2.446 210 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.217 210 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.217 210 G C 1.501 176.157 174.900 -0.407 0.000 1.168 210 G CA 1.140 45.858 45.100 -0.636 0.000 0.771 210 G HN 0.481 nan 8.290 nan 0.000 0.551 211 C N -0.007 119.109 119.300 -0.307 0.000 2.429 211 C HA 0.049 4.505 4.460 -0.007 0.000 0.277 211 C C 2.724 177.645 174.990 -0.115 0.000 1.262 211 C CA 1.181 60.077 59.018 -0.204 0.000 1.733 211 C CB -0.602 27.046 27.740 -0.154 0.000 2.010 211 C HN 0.558 nan 8.230 nan 0.000 0.483 212 K N 1.055 121.410 120.400 -0.075 0.000 2.057 212 K HA -0.081 4.235 4.320 -0.007 0.000 0.206 212 K C 2.107 178.700 176.600 -0.011 0.000 1.050 212 K CA 1.420 57.695 56.287 -0.020 0.000 0.935 212 K CB -0.266 32.244 32.500 0.015 0.000 0.715 212 K HN 0.402 nan 8.250 nan 0.000 0.439 213 A N 0.804 123.612 122.820 -0.021 0.000 2.019 213 A HA -0.043 4.273 4.320 -0.007 0.000 0.219 213 A C 2.111 179.674 177.584 -0.035 0.000 1.164 213 A CA 1.644 53.690 52.037 0.015 0.000 0.644 213 A CB -0.487 18.549 19.000 0.061 0.000 0.805 213 A HN 0.440 nan 8.150 nan 0.000 0.449 214 A N -1.759 120.999 122.820 -0.104 0.000 2.238 214 A HA 0.413 4.729 4.320 -0.007 0.000 0.208 214 A C 1.693 179.246 177.584 -0.052 0.000 1.177 214 A CA 1.145 53.120 52.037 -0.102 0.000 0.804 214 A CB -0.860 18.034 19.000 -0.177 0.000 0.823 214 A HN 1.872 nan 8.150 nan 0.000 0.482 215 G N -1.556 107.227 108.800 -0.029 0.000 2.149 215 G HA2 0.118 4.074 3.960 -0.007 0.000 0.235 215 G HA3 0.118 4.074 3.960 -0.007 0.000 0.235 215 G C 0.378 175.281 174.900 0.005 0.000 1.018 215 G CA 0.254 45.352 45.100 -0.004 0.000 0.728 215 G HN 1.567 nan 8.290 nan 0.000 0.508 216 A N -0.327 122.493 122.820 -0.000 0.000 2.498 216 A HA 0.736 5.052 4.320 -0.007 0.000 0.239 216 A C 1.680 179.283 177.584 0.032 0.000 1.068 216 A CA 1.066 53.121 52.037 0.030 0.000 0.766 216 A CB 0.451 19.471 19.000 0.034 0.000 1.003 216 A HN 1.817 nan 8.150 nan 0.000 0.497 217 A N 2.855 125.702 122.820 0.044 0.000 1.930 217 A HA 0.157 4.473 4.320 -0.007 0.000 0.215 217 A C 1.203 178.804 177.584 0.028 0.000 1.176 217 A CA 0.879 52.935 52.037 0.032 0.000 0.632 217 A CB 0.041 19.060 19.000 0.033 0.000 0.819 217 A HN 0.781 nan 8.150 nan 0.000 0.445 218 R N -1.008 119.514 120.500 0.038 0.000 2.628 218 R HA 0.669 5.005 4.340 -0.007 0.000 0.288 218 R C -1.743 174.581 176.300 0.040 0.000 0.980 218 R CA -0.325 55.793 56.100 0.029 0.000 0.891 218 R CB 1.830 32.145 30.300 0.025 0.000 1.188 218 R HN 0.223 nan 8.270 nan 0.000 0.450 219 I N 4.681 125.263 120.570 0.019 0.000 2.521 219 I HA 0.332 4.498 4.170 -0.007 0.000 0.277 219 I C -0.443 175.666 176.117 -0.013 0.000 1.054 219 I CA -0.458 60.854 61.300 0.020 0.000 1.117 219 I CB 1.465 39.468 38.000 0.005 0.000 1.217 219 I HN 0.430 nan 8.210 nan 0.000 0.469 220 I N 5.241 125.800 120.570 -0.018 0.000 2.312 220 I HA 0.448 4.614 4.170 -0.007 0.000 0.291 220 I C 0.705 176.759 176.117 -0.104 0.000 1.031 220 I CA -0.247 61.007 61.300 -0.077 0.000 1.293 220 I CB 1.271 39.220 38.000 -0.086 0.000 1.403 220 I HN 0.567 nan 8.210 nan 0.000 0.484 221 A N 7.134 129.867 122.820 -0.145 0.000 2.289 221 A HA 0.670 4.986 4.320 -0.007 0.000 0.298 221 A C -0.361 177.109 177.584 -0.190 0.000 1.208 221 A CA -0.416 51.543 52.037 -0.129 0.000 0.845 221 A CB 0.676 19.627 19.000 -0.083 0.000 1.125 221 A HN 0.494 nan 8.150 nan 0.000 0.517 222 V N 3.387 123.193 119.914 -0.181 0.000 2.459 222 V HA 0.617 4.732 4.120 -0.007 0.000 0.295 222 V C -0.515 175.602 176.094 0.038 0.000 1.029 222 V CA -0.474 61.709 62.300 -0.195 0.000 0.874 222 V CB 1.565 32.992 31.823 -0.660 0.000 0.985 222 V HN 0.973 nan 8.190 nan 0.000 0.438 223 D N 2.447 122.980 120.400 0.222 0.000 2.787 223 D HA 0.262 4.898 4.640 -0.007 0.000 0.215 223 D C 0.449 176.865 176.300 0.194 0.000 1.246 223 D CA -0.462 53.674 54.000 0.226 0.000 0.798 223 D CB 2.196 43.148 40.800 0.253 0.000 1.649 223 D HN 0.475 nan 8.370 nan 0.000 0.507 224 I N 0.058 120.694 120.570 0.110 0.000 3.111 224 I HA 0.160 4.326 4.170 -0.007 0.000 0.272 224 I C 0.650 176.750 176.117 -0.029 0.000 1.268 224 I CA 0.178 61.519 61.300 0.069 0.000 1.467 224 I CB -0.107 37.938 38.000 0.075 0.000 1.087 224 I HN -0.016 nan 8.210 nan 0.000 0.467 225 N N 2.929 121.572 118.700 -0.095 0.000 2.609 225 N HA 0.098 4.834 4.740 -0.007 0.000 0.234 225 N C 0.931 176.158 175.510 -0.472 0.000 1.001 225 N CA -0.435 52.503 53.050 -0.186 0.000 0.926 225 N CB 0.939 39.364 38.487 -0.104 0.000 1.130 225 N HN 0.399 nan 8.380 nan 0.000 0.510 226 K N 1.461 121.499 120.400 -0.604 0.000 2.360 226 K HA -0.116 4.200 4.320 -0.007 0.000 0.201 226 K C -0.008 176.156 176.600 -0.726 0.000 1.046 226 K CA 1.122 56.748 56.287 -1.102 0.000 0.940 226 K CB 0.229 32.416 32.500 -0.521 0.000 0.748 226 K HN 0.236 nan 8.250 nan 0.000 0.465 227 D N 1.312 121.489 120.400 -0.372 0.000 2.310 227 D HA -0.067 4.569 4.640 -0.007 0.000 0.212 227 D C 1.249 177.472 176.300 -0.128 0.000 0.965 227 D CA 0.788 54.678 54.000 -0.182 0.000 0.879 227 D CB 0.152 40.886 40.800 -0.110 0.000 0.921 227 D HN 0.221 nan 8.370 nan 0.000 0.510 228 K N -0.003 120.287 120.400 -0.183 0.000 2.400 228 K HA 0.036 4.352 4.320 -0.007 0.000 0.194 228 K C 1.570 178.268 176.600 0.163 0.000 1.033 228 K CA -0.012 56.266 56.287 -0.015 0.000 1.021 228 K CB -0.107 32.400 32.500 0.011 0.000 0.808 228 K HN 0.153 nan 8.250 nan 0.000 0.505 229 F N 1.652 121.613 119.950 0.019 0.000 2.102 229 F HA -0.079 4.444 4.527 -0.006 0.000 0.298 229 F C 2.489 178.299 175.800 0.017 0.000 1.105 229 F CA 0.456 58.466 58.000 0.017 0.000 1.239 229 F CB -1.424 37.585 39.000 0.016 0.000 0.991 229 F HN -0.011 nan 8.300 nan 0.000 0.474 230 A N -0.012 122.932 122.820 0.207 0.000 1.873 230 A HA -0.279 4.037 4.320 -0.007 0.000 0.218 230 A C 2.259 179.901 177.584 0.097 0.000 1.193 230 A CA 2.238 54.347 52.037 0.121 0.000 0.629 230 A CB -0.785 18.264 19.000 0.082 0.000 0.826 230 A HN 0.202 nan 8.150 nan 0.000 0.447 231 K N -0.220 120.237 120.400 0.094 0.000 2.057 231 K HA 0.010 4.326 4.320 -0.007 0.000 0.207 231 K C 2.113 178.764 176.600 0.085 0.000 1.049 231 K CA 1.455 57.791 56.287 0.080 0.000 0.931 231 K CB -0.630 31.914 32.500 0.075 0.000 0.714 231 K HN 0.415 nan 8.250 nan 0.000 0.440 232 A N 0.857 123.740 122.820 0.106 0.000 1.908 232 A HA -0.229 4.087 4.320 -0.007 0.000 0.218 232 A C 1.921 179.537 177.584 0.053 0.000 1.181 232 A CA 1.915 54.002 52.037 0.084 0.000 0.627 232 A CB -0.410 18.652 19.000 0.104 0.000 0.818 232 A HN 0.299 nan 8.150 nan 0.000 0.445 233 K N -0.678 119.755 120.400 0.053 0.000 2.057 233 K HA -0.168 4.148 4.320 -0.007 0.000 0.207 233 K C 2.147 178.769 176.600 0.037 0.000 1.049 233 K CA 1.394 57.701 56.287 0.032 0.000 0.931 233 K CB -0.168 32.352 32.500 0.034 0.000 0.714 233 K HN 0.704 nan 8.250 nan 0.000 0.440 234 E N 1.178 121.407 120.200 0.047 0.000 2.110 234 E HA -0.174 4.172 4.350 -0.007 0.000 0.193 234 E C 1.607 178.236 176.600 0.050 0.000 0.988 234 E CA 0.882 57.309 56.400 0.046 0.000 0.804 234 E CB 0.090 29.819 29.700 0.048 0.000 0.745 234 E HN 0.261 nan 8.360 nan 0.000 0.458 235 L N -1.121 120.136 121.223 0.056 0.000 2.591 235 L HA 0.208 4.544 4.340 -0.007 0.000 0.228 235 L C 1.482 178.384 176.870 0.053 0.000 1.133 235 L CA 0.573 55.452 54.840 0.066 0.000 0.880 235 L CB 0.527 42.634 42.059 0.080 0.000 1.033 235 L HN 0.431 nan 8.230 nan 0.000 0.450 236 G N -0.724 108.098 108.800 0.036 0.000 2.485 236 G HA2 -0.129 3.827 3.960 -0.007 0.000 0.181 236 G HA3 -0.129 3.827 3.960 -0.007 0.000 0.181 236 G C 0.378 175.283 174.900 0.008 0.000 0.999 236 G CA -0.208 44.906 45.100 0.023 0.000 0.721 236 G HN 0.301 nan 8.290 nan 0.000 0.486 237 A N 1.219 124.041 122.820 0.003 0.000 2.520 237 A HA 0.557 4.873 4.320 -0.007 0.000 0.245 237 A C 1.630 179.199 177.584 -0.025 0.000 1.072 237 A CA 1.644 53.669 52.037 -0.019 0.000 0.761 237 A CB 0.257 19.237 19.000 -0.034 0.000 1.004 237 A HN 1.285 nan 8.150 nan 0.000 0.499 238 T N -0.073 114.463 114.554 -0.030 0.000 3.051 238 T HA 0.234 4.580 4.350 -0.007 0.000 0.255 238 T C 0.410 175.079 174.700 -0.051 0.000 1.085 238 T CA 0.918 63.002 62.100 -0.028 0.000 1.109 238 T CB -0.048 68.811 68.868 -0.015 0.000 0.921 238 T HN 0.721 nan 8.240 nan 0.000 0.488 239 E N -0.822 119.327 120.200 -0.084 0.000 2.372 239 E HA 0.545 4.891 4.350 -0.007 0.000 0.279 239 E C -1.764 174.697 176.600 -0.231 0.000 0.946 239 E CA -0.967 55.356 56.400 -0.128 0.000 0.769 239 E CB 2.337 31.978 29.700 -0.098 0.000 1.230 239 E HN 0.153 nan 8.360 nan 0.000 0.442 240 C N 2.957 122.031 119.300 -0.375 0.000 2.396 240 C HA 0.600 5.056 4.460 -0.007 0.000 0.321 240 C C -0.693 173.860 174.990 -0.728 0.000 1.233 240 C CA -0.722 57.820 59.018 -0.793 0.000 1.440 240 C CB -0.001 26.901 27.740 -1.397 0.000 2.110 240 C HN 0.488 nan 8.230 nan 0.000 0.473 241 I N 3.650 123.912 120.570 -0.514 0.000 2.509 241 I HA 0.395 4.561 4.170 -0.007 0.000 0.293 241 I C -0.358 175.854 176.117 0.158 0.000 1.020 241 I CA -0.285 60.952 61.300 -0.104 0.000 1.088 241 I CB 1.759 39.704 38.000 -0.092 0.000 1.267 241 I HN 0.642 nan 8.210 nan 0.000 0.430 242 N N 7.726 126.656 118.700 0.383 0.000 2.476 242 N HA 0.404 5.140 4.740 -0.007 0.000 0.257 242 N C -2.150 173.576 175.510 0.360 0.000 0.970 242 N CA -2.202 51.086 53.050 0.397 0.000 0.938 242 N CB 2.270 40.971 38.487 0.357 0.000 1.144 242 N HN 0.136 nan 8.380 nan 0.000 0.500 243 P HA -0.170 nan 4.420 nan 0.000 0.217 243 P C 0.654 178.114 177.300 0.266 0.000 1.151 243 P CA 1.542 64.791 63.100 0.249 0.000 0.849 243 P CB 0.308 32.106 31.700 0.164 0.000 0.787 244 Q N -1.095 118.814 119.800 0.181 0.000 2.364 244 Q HA -0.142 4.194 4.340 -0.007 0.000 0.209 244 Q C 1.051 177.091 176.000 0.067 0.000 0.977 244 Q CA 0.916 56.786 55.803 0.113 0.000 0.885 244 Q CB -0.454 28.328 28.738 0.073 0.000 0.941 244 Q HN 0.355 nan 8.270 nan 0.000 0.464 245 D N -0.705 119.715 120.400 0.033 0.000 2.347 245 D HA -0.018 4.618 4.640 -0.007 0.000 0.213 245 D C -0.430 175.661 176.300 -0.347 0.000 0.985 245 D CA 0.661 54.540 54.000 -0.201 0.000 0.879 245 D CB 0.215 40.785 40.800 -0.383 0.000 0.919 245 D HN 0.190 nan 8.370 nan 0.000 0.526 246 Y N 0.187 120.506 120.300 0.032 0.000 2.409 246 Y HA 0.308 4.855 4.550 -0.005 0.000 0.339 246 Y C 1.515 177.429 175.900 0.023 0.000 1.033 246 Y CA -0.828 57.287 58.100 0.025 0.000 1.094 246 Y CB 1.596 40.069 38.460 0.023 0.000 1.210 246 Y HN -0.410 nan 8.280 nan 0.000 0.456 247 K N 1.204 121.705 120.400 0.168 0.000 2.155 247 K HA -0.007 4.309 4.320 -0.007 0.000 0.203 247 K C 0.093 176.753 176.600 0.101 0.000 1.052 247 K CA 0.855 57.203 56.287 0.102 0.000 0.948 247 K CB 0.144 32.685 32.500 0.068 0.000 0.728 247 K HN 0.546 nan 8.250 nan 0.000 0.448 248 K N 1.294 121.767 120.400 0.121 0.000 2.154 248 K HA 0.158 4.474 4.320 -0.007 0.000 0.264 248 K C -2.553 174.081 176.600 0.056 0.000 1.008 248 K CA -1.970 54.358 56.287 0.069 0.000 0.937 248 K CB 0.613 33.139 32.500 0.044 0.000 1.002 248 K HN -0.201 nan 8.250 nan 0.000 0.469 249 P HA -0.029 nan 4.420 nan 0.000 0.269 249 P C 0.501 177.801 177.300 0.001 0.000 1.209 249 P CA -0.161 62.955 63.100 0.028 0.000 0.776 249 P CB 0.437 32.146 31.700 0.014 0.000 0.876 250 I N 2.442 123.027 120.570 0.025 0.000 2.335 250 I HA -0.278 3.888 4.170 -0.007 0.000 0.251 250 I C 2.057 178.175 176.117 0.002 0.000 1.129 250 I CA 1.667 62.960 61.300 -0.012 0.000 1.402 250 I CB -0.698 37.353 38.000 0.084 0.000 1.069 250 I HN 0.399 nan 8.210 nan 0.000 0.424 251 Q N 0.210 120.042 119.800 0.053 0.000 2.167 251 Q HA -0.230 4.106 4.340 -0.007 0.000 0.202 251 Q C 1.761 177.745 176.000 -0.027 0.000 0.970 251 Q CA 1.876 57.701 55.803 0.037 0.000 0.855 251 Q CB -0.820 27.919 28.738 0.002 0.000 0.911 251 Q HN 0.624 nan 8.270 nan 0.000 0.438 252 E N 0.730 120.904 120.200 -0.044 0.000 2.107 252 E HA -0.056 4.290 4.350 -0.007 0.000 0.191 252 E C 2.270 178.820 176.600 -0.082 0.000 0.982 252 E CA 1.029 57.395 56.400 -0.057 0.000 0.809 252 E CB 0.119 29.794 29.700 -0.042 0.000 0.756 252 E HN 0.151 nan 8.360 nan 0.000 0.459 253 V N 1.612 121.446 119.914 -0.134 0.000 2.295 253 V HA -0.257 3.859 4.120 -0.007 0.000 0.246 253 V C 2.329 178.319 176.094 -0.173 0.000 1.049 253 V CA 1.482 63.647 62.300 -0.225 0.000 1.024 253 V CB -0.463 31.040 31.823 -0.534 0.000 0.648 253 V HN 0.245 nan 8.190 nan 0.000 0.447 254 L N -0.503 120.635 121.223 -0.142 0.000 2.046 254 L HA -0.219 4.117 4.340 -0.007 0.000 0.208 254 L C 2.604 179.440 176.870 -0.057 0.000 1.077 254 L CA 1.793 56.579 54.840 -0.090 0.000 0.747 254 L CB -0.579 41.458 42.059 -0.037 0.000 0.896 254 L HN 0.277 nan 8.230 nan 0.000 0.432 255 K N -0.141 120.226 120.400 -0.056 0.000 2.097 255 K HA -0.184 4.132 4.320 -0.007 0.000 0.206 255 K C 1.986 178.559 176.600 -0.046 0.000 1.049 255 K CA 1.374 57.627 56.287 -0.056 0.000 0.933 255 K CB -0.076 32.375 32.500 -0.081 0.000 0.717 255 K HN 0.362 nan 8.250 nan 0.000 0.442 256 E N 0.306 120.476 120.200 -0.049 0.000 2.150 256 E HA -0.111 4.235 4.350 -0.007 0.000 0.193 256 E C 1.863 178.448 176.600 -0.025 0.000 0.985 256 E CA 0.987 57.367 56.400 -0.034 0.000 0.814 256 E CB 0.012 29.693 29.700 -0.032 0.000 0.752 256 E HN 0.311 nan 8.360 nan 0.000 0.466 257 M N 0.059 119.637 119.600 -0.035 0.000 2.419 257 M HA -0.047 4.429 4.480 -0.007 0.000 0.264 257 M C 1.563 177.856 176.300 -0.013 0.000 1.082 257 M CA 1.124 56.408 55.300 -0.026 0.000 1.119 257 M CB 0.191 32.765 32.600 -0.043 0.000 1.398 257 M HN 0.030 nan 8.290 nan 0.000 0.453 258 T N -4.184 110.365 114.554 -0.009 0.000 3.266 258 T HA 0.216 4.562 4.350 -0.007 0.000 0.278 258 T C -0.010 174.706 174.700 0.027 0.000 1.010 258 T CA -0.432 61.673 62.100 0.008 0.000 0.909 258 T CB -0.094 68.781 68.868 0.013 0.000 1.122 258 T HN 0.285 nan 8.240 nan 0.000 0.536 259 D N 0.821 121.234 120.400 0.022 0.000 2.699 259 D HA -0.114 4.522 4.640 -0.007 0.000 0.239 259 D C 1.258 177.612 176.300 0.090 0.000 1.136 259 D CA 1.844 55.869 54.000 0.042 0.000 0.668 259 D CB -1.487 39.336 40.800 0.038 0.000 1.060 259 D HN 1.115 nan 8.370 nan 0.000 0.429 260 G N -1.572 107.243 108.800 0.025 0.000 2.194 260 G HA2 0.280 4.236 3.960 -0.007 0.000 0.236 260 G HA3 0.280 4.236 3.960 -0.007 0.000 0.236 260 G C 0.998 175.814 174.900 -0.140 0.000 0.987 260 G CA 0.578 45.634 45.100 -0.073 0.000 0.635 260 G HN 1.795 nan 8.290 nan 0.000 0.520 261 G N -2.131 106.676 108.800 0.010 0.000 2.317 261 G HA2 0.535 4.491 3.960 -0.007 0.000 0.445 261 G HA3 0.535 4.491 3.960 -0.007 0.000 0.445 261 G C -0.141 174.792 174.900 0.055 0.000 1.486 261 G CA 0.253 45.354 45.100 0.002 0.000 0.991 261 G HN 1.855 nan 8.290 nan 0.000 0.660 262 V N -1.233 118.695 119.914 0.023 0.000 3.083 262 V HA 0.597 4.713 4.120 -0.007 0.000 0.306 262 V C 0.920 176.983 176.094 -0.051 0.000 1.077 262 V CA 0.454 62.765 62.300 0.018 0.000 1.073 262 V CB 1.588 33.445 31.823 0.057 0.000 1.081 262 V HN 0.688 nan 8.190 nan 0.000 0.474 263 D N 0.444 120.779 120.400 -0.108 0.000 2.213 263 D HA 0.117 4.753 4.640 -0.007 0.000 0.205 263 D C -0.161 175.708 176.300 -0.718 0.000 0.961 263 D CA 1.688 55.444 54.000 -0.407 0.000 0.853 263 D CB 0.160 40.712 40.800 -0.413 0.000 0.967 263 D HN 0.557 nan 8.370 nan 0.000 0.496 264 F N 0.271 120.208 119.950 -0.022 0.000 2.562 264 F HA 0.225 4.751 4.527 -0.001 0.000 0.319 264 F C -0.027 175.692 175.800 -0.136 0.000 1.154 264 F CA -1.046 56.882 58.000 -0.121 0.000 0.931 264 F CB 1.940 40.918 39.000 -0.036 0.000 1.198 264 F HN -0.335 nan 8.300 nan 0.000 0.444 265 S N 1.906 117.517 115.700 -0.147 0.000 2.566 265 S HA 0.887 5.353 4.470 -0.007 0.000 0.298 265 S C -1.280 173.120 174.600 -0.333 0.000 1.083 265 S CA -0.686 57.491 58.200 -0.037 0.000 0.978 265 S CB 1.751 64.979 63.200 0.046 0.000 1.073 265 S HN 0.342 nan 8.310 nan 0.000 0.491 266 F N 0.445 120.529 119.950 0.222 0.000 2.557 266 F HA 0.465 4.989 4.527 -0.004 0.000 0.316 266 F C 0.117 176.039 175.800 0.204 0.000 1.141 266 F CA -0.616 57.489 58.000 0.175 0.000 0.922 266 F CB 1.962 41.045 39.000 0.139 0.000 1.194 266 F HN 0.599 nan 8.300 nan 0.000 0.443 267 E N 2.963 123.316 120.200 0.255 0.000 2.134 267 E HA 0.453 4.799 4.350 -0.007 0.000 0.278 267 E C -0.909 175.824 176.600 0.222 0.000 0.959 267 E CA -0.198 56.307 56.400 0.175 0.000 0.783 267 E CB 1.760 31.479 29.700 0.030 0.000 1.095 267 E HN 0.523 nan 8.360 nan 0.000 0.399 268 V N 6.600 126.661 119.914 0.245 0.000 2.711 268 V HA 0.223 4.339 4.120 -0.007 0.000 0.335 268 V C 0.751 176.956 176.094 0.186 0.000 1.235 268 V CA -0.096 62.323 62.300 0.198 0.000 1.250 268 V CB -0.367 31.562 31.823 0.177 0.000 1.469 268 V HN 0.630 nan 8.190 nan 0.000 0.646 269 I N 0.489 121.169 120.570 0.183 0.000 3.650 269 I HA 0.560 4.726 4.170 -0.007 0.000 0.261 269 I C 1.633 177.860 176.117 0.183 0.000 1.154 269 I CA 0.776 62.183 61.300 0.178 0.000 1.418 269 I CB 0.585 38.693 38.000 0.180 0.000 1.539 269 I HN 0.461 nan 8.210 nan 0.000 0.449 270 G N 2.119 111.004 108.800 0.143 0.000 2.181 270 G HA2 -0.130 3.826 3.960 -0.007 0.000 0.152 270 G HA3 -0.130 3.826 3.960 -0.007 0.000 0.152 270 G C -0.292 174.644 174.900 0.059 0.000 1.026 270 G CA -0.552 44.612 45.100 0.107 0.000 0.699 270 G HN 0.335 nan 8.290 nan 0.000 0.497 271 Q N -0.799 119.040 119.800 0.065 0.000 2.365 271 Q HA 0.633 4.969 4.340 -0.007 0.000 0.269 271 Q C 1.441 177.462 176.000 0.034 0.000 1.061 271 Q CA -1.010 54.822 55.803 0.048 0.000 0.816 271 Q CB 1.897 30.675 28.738 0.068 0.000 1.325 271 Q HN 0.149 nan 8.270 nan 0.000 0.446 272 L N 1.390 122.629 121.223 0.027 0.000 2.017 272 L HA -0.229 4.107 4.340 -0.007 0.000 0.208 272 L C 2.025 178.909 176.870 0.023 0.000 1.073 272 L CA 1.548 56.406 54.840 0.029 0.000 0.745 272 L CB -0.485 41.589 42.059 0.025 0.000 0.894 272 L HN 0.845 nan 8.230 nan 0.000 0.432 273 D N -0.275 120.138 120.400 0.021 0.000 2.144 273 D HA -0.205 4.431 4.640 -0.007 0.000 0.199 273 D C 1.823 178.116 176.300 -0.012 0.000 0.984 273 D CA 2.087 56.095 54.000 0.013 0.000 0.834 273 D CB -0.496 40.322 40.800 0.029 0.000 0.955 273 D HN 0.415 nan 8.370 nan 0.000 0.465 274 T N -1.809 112.742 114.554 -0.005 0.000 2.985 274 T HA 0.021 4.367 4.350 -0.007 0.000 0.266 274 T C 2.322 176.887 174.700 -0.224 0.000 1.076 274 T CA 0.543 62.597 62.100 -0.077 0.000 1.135 274 T CB -0.345 68.556 68.868 0.055 0.000 0.890 274 T HN 0.058 nan 8.240 nan 0.000 0.480 275 M N 0.152 119.701 119.600 -0.084 0.000 2.132 275 M HA 0.050 4.526 4.480 -0.007 0.000 0.263 275 M C 2.380 178.636 176.300 -0.073 0.000 1.065 275 M CA 1.360 56.640 55.300 -0.033 0.000 1.122 275 M CB -0.389 32.270 32.600 0.098 0.000 1.365 275 M HN 0.144 nan 8.290 nan 0.000 0.411 276 M N -0.037 119.524 119.600 -0.067 0.000 2.117 276 M HA -0.106 4.370 4.480 -0.007 0.000 0.262 276 M C 2.486 178.668 176.300 -0.198 0.000 1.065 276 M CA 1.852 57.080 55.300 -0.120 0.000 1.114 276 M CB -1.497 31.064 32.600 -0.066 0.000 1.361 276 M HN 0.335 nan 8.290 nan 0.000 0.408 277 A N -0.908 121.791 122.820 -0.202 0.000 1.933 277 A HA -0.151 4.165 4.320 -0.007 0.000 0.218 277 A C 2.514 179.895 177.584 -0.338 0.000 1.175 277 A CA 2.238 54.156 52.037 -0.198 0.000 0.628 277 A CB -0.941 18.011 19.000 -0.080 0.000 0.814 277 A HN 0.490 nan 8.150 nan 0.000 0.444 278 S N -0.821 114.482 115.700 -0.662 0.000 2.356 278 S HA -0.141 4.325 4.470 -0.007 0.000 0.223 278 S C 1.935 176.348 174.600 -0.312 0.000 1.032 278 S CA 1.530 59.340 58.200 -0.650 0.000 1.005 278 S CB -0.449 62.350 63.200 -0.668 0.000 0.867 278 S HN 0.496 nan 8.310 nan 0.000 0.449 279 L N 1.767 122.774 121.223 -0.359 0.000 1.994 279 L HA 0.056 4.392 4.340 -0.007 0.000 0.208 279 L C 2.111 178.770 176.870 -0.352 0.000 1.071 279 L CA 1.782 56.331 54.840 -0.484 0.000 0.745 279 L CB -0.753 40.799 42.059 -0.846 0.000 0.892 279 L HN 0.384 nan 8.230 nan 0.000 0.431 280 L N -0.511 120.541 121.223 -0.285 0.000 2.191 280 L HA -0.248 4.088 4.340 -0.007 0.000 0.212 280 L C 2.813 179.597 176.870 -0.143 0.000 1.103 280 L CA 1.244 55.963 54.840 -0.202 0.000 0.769 280 L CB -0.894 41.071 42.059 -0.157 0.000 0.908 280 L HN 0.671 nan 8.230 nan 0.000 0.438 281 C N -1.190 118.053 119.300 -0.096 0.000 2.481 281 C HA 0.081 4.537 4.460 -0.007 0.000 0.275 281 C C 1.863 176.829 174.990 -0.041 0.000 1.419 281 C CA -1.240 57.764 59.018 -0.023 0.000 1.773 281 C CB -1.785 26.028 27.740 0.120 0.000 1.862 281 C HN 0.639 nan 8.230 nan 0.000 0.530 282 C N 1.473 120.723 119.300 -0.083 0.000 2.539 282 C HA 0.393 4.849 4.460 -0.007 0.000 0.392 282 C C 0.762 175.702 174.990 -0.083 0.000 1.269 282 C CA -0.775 58.194 59.018 -0.081 0.000 2.250 282 C CB -0.597 27.068 27.740 -0.126 0.000 2.584 282 C HN 0.683 nan 8.230 nan 0.000 0.589 283 H N 2.345 121.337 119.070 -0.129 0.000 3.034 283 H HA -0.004 4.542 4.556 -0.018 0.000 0.324 283 H C 1.489 176.743 175.328 -0.123 0.000 1.015 283 H CA 1.707 57.686 56.048 -0.116 0.000 1.429 283 H CB 0.750 30.445 29.762 -0.112 0.000 1.429 283 H HN 0.989 nan 8.280 nan 0.000 0.585 284 E N 3.450 123.552 120.200 -0.164 0.000 2.209 284 E HA -0.148 4.198 4.350 -0.007 0.000 0.196 284 E C 1.301 177.933 176.600 0.052 0.000 0.993 284 E CA 1.194 57.550 56.400 -0.073 0.000 0.819 284 E CB 0.092 29.709 29.700 -0.139 0.000 0.745 284 E HN 0.550 nan 8.360 nan 0.000 0.477 285 A N 0.602 123.584 122.820 0.270 0.000 2.115 285 A HA 0.132 4.448 4.320 -0.007 0.000 0.211 285 A C 2.034 179.617 177.584 -0.001 0.000 1.169 285 A CA 0.538 52.643 52.037 0.113 0.000 0.787 285 A CB 0.098 19.160 19.000 0.105 0.000 0.858 285 A HN 0.635 nan 8.150 nan 0.000 0.474 286 C N -2.945 116.341 119.300 -0.025 0.000 3.722 286 C HA 0.578 5.034 4.460 -0.007 0.000 0.279 286 C C 1.081 175.965 174.990 -0.177 0.000 1.819 286 C CA -0.394 58.545 59.018 -0.131 0.000 1.744 286 C CB -0.784 26.828 27.740 -0.214 0.000 3.247 286 C HN 0.504 nan 8.230 nan 0.000 0.549 287 G N 1.046 109.772 108.800 -0.124 0.000 2.476 287 G HA2 0.551 4.507 3.960 -0.007 0.000 0.269 287 G HA3 0.551 4.507 3.960 -0.007 0.000 0.269 287 G C -0.712 174.060 174.900 -0.214 0.000 1.195 287 G CA 0.187 45.167 45.100 -0.201 0.000 0.843 287 G HN 0.358 nan 8.290 nan 0.000 0.545 288 T N -0.018 114.370 114.554 -0.276 0.000 2.848 288 T HA 0.562 4.908 4.350 -0.007 0.000 0.285 288 T C -0.503 174.121 174.700 -0.127 0.000 0.995 288 T CA -0.353 61.660 62.100 -0.144 0.000 0.970 288 T CB 1.660 70.496 68.868 -0.054 0.000 0.976 288 T HN 0.524 nan 8.240 nan 0.000 0.441 289 S N 2.186 117.845 115.700 -0.067 0.000 2.561 289 S HA 0.685 5.151 4.470 -0.007 0.000 0.303 289 S C -0.841 173.796 174.600 0.061 0.000 1.110 289 S CA -0.549 57.605 58.200 -0.077 0.000 1.034 289 S CB 0.713 63.841 63.200 -0.119 0.000 1.010 289 S HN 0.479 nan 8.310 nan 0.000 0.482 290 V N 6.415 126.269 119.914 -0.099 0.000 2.417 290 V HA 0.492 4.608 4.120 -0.007 0.000 0.291 290 V C -0.130 176.023 176.094 0.099 0.000 1.024 290 V CA -0.695 61.607 62.300 0.002 0.000 0.861 290 V CB 1.435 33.239 31.823 -0.030 0.000 0.985 290 V HN 0.811 nan 8.190 nan 0.000 0.436 291 I N 4.975 125.594 120.570 0.082 0.000 2.337 291 I HA 0.228 4.394 4.170 -0.007 0.000 0.291 291 I C 0.691 176.854 176.117 0.077 0.000 1.046 291 I CA 0.041 61.384 61.300 0.072 0.000 1.324 291 I CB 1.432 39.414 38.000 -0.030 0.000 1.409 291 I HN 0.419 nan 8.210 nan 0.000 0.494 292 V N 5.140 125.129 119.914 0.124 0.000 3.013 292 V HA 0.153 4.269 4.120 -0.007 0.000 0.238 292 V C 1.366 177.532 176.094 0.120 0.000 1.161 292 V CA 0.277 62.655 62.300 0.130 0.000 1.170 292 V CB 0.030 31.952 31.823 0.164 0.000 0.917 292 V HN 0.854 nan 8.190 nan 0.000 0.478 293 G N 0.837 109.713 108.800 0.127 0.000 2.484 293 G HA2 0.319 4.275 3.960 -0.007 0.000 0.235 293 G HA3 0.319 4.275 3.960 -0.007 0.000 0.235 293 G C -0.453 174.506 174.900 0.099 0.000 1.282 293 G CA 0.094 45.274 45.100 0.134 0.000 0.857 293 G HN 0.128 nan 8.290 nan 0.000 0.571 294 V N 5.684 125.673 119.914 0.125 0.000 2.348 294 V HA 0.256 4.372 4.120 -0.007 0.000 0.270 294 V C -1.367 174.685 176.094 -0.071 0.000 1.037 294 V CA -1.209 61.117 62.300 0.044 0.000 0.872 294 V CB 1.318 33.203 31.823 0.103 0.000 1.002 294 V HN 0.704 nan 8.190 nan 0.000 0.464 295 P HA 0.296 nan 4.420 nan 0.000 0.274 295 P C -2.698 174.526 177.300 -0.127 0.000 1.237 295 P CA -1.772 61.279 63.100 -0.081 0.000 0.793 295 P CB 0.372 32.045 31.700 -0.045 0.000 0.977 296 P HA 0.057 nan 4.420 nan 0.000 0.268 296 P C -0.171 177.093 177.300 -0.061 0.000 1.204 296 P CA 0.238 63.278 63.100 -0.100 0.000 0.768 296 P CB 0.091 31.755 31.700 -0.060 0.000 0.842 297 D N 2.270 122.639 120.400 -0.052 0.000 2.648 297 D HA -0.077 4.559 4.640 -0.007 0.000 0.229 297 D C 0.259 176.546 176.300 -0.022 0.000 1.119 297 D CA 1.198 55.180 54.000 -0.030 0.000 0.850 297 D CB -0.057 40.732 40.800 -0.018 0.000 1.169 297 D HN 0.316 nan 8.370 nan 0.000 0.489 298 S N 0.552 116.240 115.700 -0.019 0.000 3.380 298 S HA -0.276 4.190 4.470 -0.007 0.000 0.300 298 S C -0.082 174.510 174.600 -0.014 0.000 1.255 298 S CA 0.641 58.832 58.200 -0.014 0.000 0.963 298 S CB -1.397 61.798 63.200 -0.009 0.000 1.106 298 S HN 0.728 nan 8.310 nan 0.000 0.629 299 Q N 0.778 120.568 119.800 -0.017 0.000 2.271 299 Q HA 0.449 4.785 4.340 -0.007 0.000 0.258 299 Q C -0.035 175.958 176.000 -0.011 0.000 0.936 299 Q CA -0.243 55.553 55.803 -0.011 0.000 0.909 299 Q CB 0.922 29.654 28.738 -0.011 0.000 1.253 299 Q HN 0.445 nan 8.270 nan 0.000 0.440 300 N N 2.193 120.891 118.700 -0.003 0.000 2.370 300 N HA 0.444 5.180 4.740 -0.007 0.000 0.303 300 N C -0.978 174.542 175.510 0.018 0.000 1.103 300 N CA -0.549 52.502 53.050 0.002 0.000 0.848 300 N CB 1.450 39.938 38.487 0.002 0.000 1.235 300 N HN 0.247 nan 8.380 nan 0.000 0.496 301 L N 0.594 121.838 121.223 0.035 0.000 2.421 301 L HA 0.301 4.637 4.340 -0.007 0.000 0.263 301 L C 0.612 177.519 176.870 0.061 0.000 1.122 301 L CA -0.273 54.606 54.840 0.065 0.000 0.804 301 L CB 1.370 43.510 42.059 0.136 0.000 1.150 301 L HN 0.409 nan 8.230 nan 0.000 0.457 302 S N 3.263 118.993 115.700 0.051 0.000 2.532 302 S HA 0.493 4.959 4.470 -0.007 0.000 0.318 302 S C -0.669 173.954 174.600 0.037 0.000 1.083 302 S CA -0.605 57.617 58.200 0.037 0.000 1.131 302 S CB 0.145 63.356 63.200 0.018 0.000 0.973 302 S HN 0.464 nan 8.310 nan 0.000 0.468 303 I N 4.941 125.545 120.570 0.056 0.000 2.474 303 I HA 0.491 4.657 4.170 -0.007 0.000 0.294 303 I C -0.733 175.394 176.117 0.017 0.000 1.005 303 I CA -0.785 60.539 61.300 0.040 0.000 1.113 303 I CB 1.378 39.449 38.000 0.120 0.000 1.289 303 I HN 0.496 nan 8.210 nan 0.000 0.436 304 N N 8.510 127.199 118.700 -0.019 0.000 2.422 304 N HA 0.306 5.042 4.740 -0.007 0.000 0.264 304 N C -2.054 173.443 175.510 -0.023 0.000 1.063 304 N CA -1.814 51.224 53.050 -0.020 0.000 0.959 304 N CB 1.793 40.259 38.487 -0.035 0.000 1.087 304 N HN 0.412 nan 8.380 nan 0.000 0.483 305 P HA -0.106 nan 4.420 nan 0.000 0.220 305 P C 1.554 178.843 177.300 -0.017 0.000 1.144 305 P CA 0.987 64.088 63.100 0.002 0.000 0.800 305 P CB 0.248 31.953 31.700 0.009 0.000 0.772 306 M N -1.516 118.066 119.600 -0.029 0.000 2.279 306 M HA -0.086 4.390 4.480 -0.007 0.000 0.264 306 M C 1.951 178.217 176.300 -0.057 0.000 1.062 306 M CA 1.363 56.640 55.300 -0.037 0.000 1.099 306 M CB -1.511 31.067 32.600 -0.038 0.000 1.394 306 M HN 0.046 nan 8.290 nan 0.000 0.426 307 L N -0.761 120.413 121.223 -0.081 0.000 2.187 307 L HA -0.226 4.110 4.340 -0.007 0.000 0.213 307 L C 2.136 178.935 176.870 -0.119 0.000 1.100 307 L CA 0.951 55.715 54.840 -0.125 0.000 0.765 307 L CB -0.566 41.381 42.059 -0.186 0.000 0.904 307 L HN 0.300 nan 8.230 nan 0.000 0.437 308 L N -1.818 119.360 121.223 -0.076 0.000 2.357 308 L HA -0.065 4.271 4.340 -0.007 0.000 0.211 308 L C 2.305 179.159 176.870 -0.027 0.000 1.075 308 L CA -0.020 54.793 54.840 -0.044 0.000 0.830 308 L CB -0.231 41.833 42.059 0.009 0.000 0.996 308 L HN 0.133 nan 8.230 nan 0.000 0.467 309 L N 0.651 121.860 121.223 -0.023 0.000 2.127 309 L HA -0.204 4.132 4.340 -0.007 0.000 0.211 309 L C 2.658 179.516 176.870 -0.020 0.000 1.089 309 L CA 2.331 57.161 54.840 -0.017 0.000 0.757 309 L CB -0.613 41.437 42.059 -0.016 0.000 0.899 309 L HN 0.425 nan 8.230 nan 0.000 0.434 310 T N -4.175 110.362 114.554 -0.029 0.000 3.007 310 T HA 0.176 4.522 4.350 -0.007 0.000 0.270 310 T C 1.404 176.094 174.700 -0.017 0.000 1.107 310 T CA 0.734 62.820 62.100 -0.023 0.000 1.118 310 T CB -0.116 68.734 68.868 -0.029 0.000 0.889 310 T HN 0.534 nan 8.240 nan 0.000 0.506 311 G N 0.495 109.281 108.800 -0.023 0.000 2.559 311 G HA2 -0.068 3.888 3.960 -0.007 0.000 0.202 311 G HA3 -0.068 3.888 3.960 -0.007 0.000 0.202 311 G C 0.094 174.974 174.900 -0.034 0.000 0.992 311 G CA -0.761 44.325 45.100 -0.023 0.000 0.764 311 G HN 0.523 nan 8.290 nan 0.000 0.525 312 R N 0.629 121.102 120.500 -0.046 0.000 2.641 312 R HA 0.549 4.885 4.340 -0.007 0.000 0.269 312 R C -0.488 175.794 176.300 -0.030 0.000 1.074 312 R CA 0.487 56.547 56.100 -0.066 0.000 1.133 312 R CB 0.606 30.835 30.300 -0.118 0.000 1.029 312 R HN 0.113 nan 8.270 nan 0.000 0.488 313 T N 1.799 116.340 114.554 -0.022 0.000 2.809 313 T HA 0.212 4.558 4.350 -0.007 0.000 0.284 313 T C -1.412 173.359 174.700 0.119 0.000 0.992 313 T CA -0.538 61.587 62.100 0.041 0.000 0.957 313 T CB 0.785 69.666 68.868 0.023 0.000 0.942 313 T HN 0.393 nan 8.240 nan 0.000 0.439 314 W N 5.590 126.854 121.300 -0.059 0.000 2.532 314 W HA 0.629 5.288 4.660 -0.001 0.000 0.321 314 W C -0.590 175.896 176.519 -0.055 0.000 1.037 314 W CA -1.706 55.599 57.345 -0.066 0.000 1.220 314 W CB 0.910 30.332 29.460 -0.063 0.000 1.361 314 W HN 0.704 nan 8.180 nan 0.000 0.468 315 K N 3.909 124.375 120.400 0.110 0.000 2.533 315 K HA 0.943 5.259 4.320 -0.007 0.000 0.272 315 K C -0.538 175.997 176.600 -0.107 0.000 0.985 315 K CA -1.146 55.108 56.287 -0.056 0.000 0.876 315 K CB 1.788 34.284 32.500 -0.006 0.000 1.452 315 K HN 0.519 nan 8.250 nan 0.000 0.439 316 G N -0.493 108.228 108.800 -0.132 0.000 2.680 316 G HA2 0.827 4.783 3.960 -0.007 0.000 0.290 316 G HA3 0.827 4.783 3.960 -0.007 0.000 0.290 316 G C -1.692 173.165 174.900 -0.072 0.000 1.355 316 G CA -0.705 44.331 45.100 -0.107 0.000 0.903 316 G HN 0.800 nan 8.290 nan 0.000 0.474 317 A N -0.179 122.622 122.820 -0.032 0.000 2.605 317 A HA 0.665 4.981 4.320 -0.007 0.000 0.294 317 A C -1.596 176.023 177.584 0.057 0.000 1.062 317 A CA -0.520 51.513 52.037 -0.007 0.000 0.682 317 A CB 1.313 20.313 19.000 -0.001 0.000 1.278 317 A HN 0.638 nan 8.150 nan 0.000 0.410 318 I N 1.359 121.995 120.570 0.110 0.000 2.412 318 I HA 0.439 4.605 4.170 -0.007 0.000 0.296 318 I C 0.394 176.729 176.117 0.363 0.000 0.987 318 I CA -0.171 61.282 61.300 0.255 0.000 1.180 318 I CB 0.910 39.095 38.000 0.308 0.000 1.340 318 I HN 0.938 nan 8.210 nan 0.000 0.455 319 F N 5.842 125.945 119.950 0.254 0.000 3.074 319 F HA -0.244 4.279 4.527 -0.007 0.000 0.287 319 F C 1.291 177.198 175.800 0.178 0.000 0.932 319 F CA 0.933 59.069 58.000 0.226 0.000 0.995 319 F CB -1.160 37.849 39.000 0.016 0.000 0.966 319 F HN 0.893 nan 8.300 nan 0.000 0.721 320 G N 0.140 108.959 108.800 0.031 0.000 2.212 320 G HA2 0.060 4.016 3.960 -0.007 0.000 0.267 320 G HA3 0.060 4.016 3.960 -0.007 0.000 0.267 320 G C 2.219 176.929 174.900 -0.317 0.000 1.002 320 G CA 1.246 46.247 45.100 -0.165 0.000 0.729 320 G HN 2.376 nan 8.290 nan 0.000 0.517 321 G N -2.017 106.718 108.800 -0.109 0.000 2.184 321 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.264 321 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.264 321 G C 0.411 175.249 174.900 -0.102 0.000 0.975 321 G CA 0.435 45.465 45.100 -0.116 0.000 0.642 321 G HN 1.174 nan 8.290 nan 0.000 0.536 322 F N 1.421 121.381 119.950 0.017 0.000 2.495 322 F HA 0.349 4.872 4.527 -0.006 0.000 0.365 322 F C 1.349 177.246 175.800 0.162 0.000 1.090 322 F CA -0.200 57.828 58.000 0.046 0.000 1.235 322 F CB 0.744 39.694 39.000 -0.082 0.000 1.119 322 F HN -0.139 nan 8.300 nan 0.000 0.562 323 K N 3.105 123.693 120.400 0.313 0.000 2.294 323 K HA 0.011 4.327 4.320 -0.007 0.000 0.288 323 K C 1.215 177.943 176.600 0.213 0.000 1.072 323 K CA 0.047 56.451 56.287 0.195 0.000 0.960 323 K CB 0.600 33.177 32.500 0.128 0.000 1.043 323 K HN 0.840 nan 8.250 nan 0.000 0.455 324 S N 3.553 119.362 115.700 0.182 0.000 2.401 324 S HA -0.354 4.112 4.470 -0.007 0.000 0.236 324 S C 1.929 176.564 174.600 0.058 0.000 1.058 324 S CA 1.650 59.919 58.200 0.117 0.000 1.151 324 S CB -0.209 62.873 63.200 -0.196 0.000 1.049 324 S HN 0.674 nan 8.310 nan 0.000 0.432 325 K N 1.853 122.255 120.400 0.004 0.000 2.057 325 K HA -0.168 4.148 4.320 -0.007 0.000 0.207 325 K C 2.504 179.115 176.600 0.019 0.000 1.049 325 K CA 1.665 57.950 56.287 -0.003 0.000 0.931 325 K CB -0.250 32.239 32.500 -0.018 0.000 0.714 325 K HN 0.840 nan 8.250 nan 0.000 0.440 326 E N -0.836 119.387 120.200 0.038 0.000 2.216 326 E HA -0.060 4.286 4.350 -0.007 0.000 0.192 326 E C 1.635 178.262 176.600 0.043 0.000 0.988 326 E CA 1.153 57.578 56.400 0.041 0.000 0.834 326 E CB 0.129 29.859 29.700 0.051 0.000 0.772 326 E HN 0.073 nan 8.360 nan 0.000 0.479 327 S N 0.723 116.457 115.700 0.057 0.000 2.388 327 S HA -0.038 4.428 4.470 -0.007 0.000 0.223 327 S C 2.117 176.661 174.600 -0.093 0.000 1.034 327 S CA 0.699 58.889 58.200 -0.017 0.000 0.963 327 S CB -0.038 63.155 63.200 -0.012 0.000 0.827 327 S HN 0.114 nan 8.310 nan 0.000 0.481 328 V N 3.096 123.000 119.914 -0.017 0.000 2.282 328 V HA -0.147 3.969 4.120 -0.007 0.000 0.249 328 V C -0.752 175.336 176.094 -0.010 0.000 1.057 328 V CA 1.953 64.252 62.300 -0.001 0.000 1.032 328 V CB -1.700 30.157 31.823 0.057 0.000 0.645 328 V HN 0.325 nan 8.190 nan 0.000 0.447 329 P HA -0.142 nan 4.420 nan 0.000 0.215 329 P C 1.617 178.921 177.300 0.007 0.000 1.153 329 P CA 1.435 64.536 63.100 0.002 0.000 0.853 329 P CB -0.056 31.646 31.700 0.004 0.000 0.788 330 K N -0.736 119.666 120.400 0.004 0.000 2.097 330 K HA -0.063 4.253 4.320 -0.007 0.000 0.205 330 K C 2.044 178.666 176.600 0.037 0.000 1.050 330 K CA 1.069 57.368 56.287 0.019 0.000 0.938 330 K CB -0.669 31.846 32.500 0.025 0.000 0.718 330 K HN 0.155 nan 8.250 nan 0.000 0.442 331 L N 0.524 121.753 121.223 0.010 0.000 2.093 331 L HA -0.168 4.168 4.340 -0.007 0.000 0.208 331 L C 2.280 179.255 176.870 0.175 0.000 1.085 331 L CA 0.749 55.651 54.840 0.105 0.000 0.755 331 L CB -0.302 41.747 42.059 -0.017 0.000 0.904 331 L HN -0.013 nan 8.230 nan 0.000 0.435 332 V N -0.150 119.808 119.914 0.073 0.000 2.358 332 V HA -0.254 3.862 4.120 -0.007 0.000 0.246 332 V C 2.727 178.858 176.094 0.061 0.000 1.047 332 V CA 1.686 64.012 62.300 0.043 0.000 1.035 332 V CB -0.746 31.073 31.823 -0.006 0.000 0.658 332 V HN 0.470 nan 8.190 nan 0.000 0.452 333 A N 0.010 122.851 122.820 0.036 0.000 1.908 333 A HA -0.276 4.040 4.320 -0.007 0.000 0.218 333 A C 1.985 179.559 177.584 -0.017 0.000 1.181 333 A CA 2.158 54.203 52.037 0.014 0.000 0.627 333 A CB -0.637 18.372 19.000 0.015 0.000 0.818 333 A HN 0.553 nan 8.150 nan 0.000 0.445 334 D N -1.174 119.225 120.400 -0.001 0.000 2.117 334 D HA -0.128 4.508 4.640 -0.007 0.000 0.197 334 D C 1.634 177.717 176.300 -0.363 0.000 0.987 334 D CA 1.300 55.260 54.000 -0.067 0.000 0.829 334 D CB -0.487 40.398 40.800 0.140 0.000 0.961 334 D HN 0.511 nan 8.370 nan 0.000 0.460 335 F N 1.298 120.856 119.950 -0.653 0.000 2.102 335 F HA -0.208 4.315 4.527 -0.007 0.000 0.298 335 F C 2.179 177.701 175.800 -0.464 0.000 1.105 335 F CA 1.264 58.724 58.000 -0.899 0.000 1.239 335 F CB -0.106 38.517 39.000 -0.628 0.000 0.991 335 F HN -0.197 nan 8.300 nan 0.000 0.474 336 M N 0.396 119.924 119.600 -0.120 0.000 2.213 336 M HA -0.076 4.400 4.480 -0.007 0.000 0.263 336 M C 2.236 178.404 176.300 -0.220 0.000 1.062 336 M CA 1.430 56.648 55.300 -0.137 0.000 1.105 336 M CB -1.929 30.665 32.600 -0.009 0.000 1.385 336 M HN 0.348 nan 8.290 nan 0.000 0.417 337 A N -0.181 122.511 122.820 -0.213 0.000 2.238 337 A HA 0.030 4.346 4.320 -0.007 0.000 0.208 337 A C 0.933 178.378 177.584 -0.232 0.000 1.177 337 A CA 0.183 52.115 52.037 -0.175 0.000 0.804 337 A CB -0.408 18.526 19.000 -0.110 0.000 0.823 337 A HN 0.571 nan 8.150 nan 0.000 0.482 338 K N -1.349 118.821 120.400 -0.382 0.000 3.192 338 K HA -0.232 4.084 4.320 -0.007 0.000 0.278 338 K C 0.919 177.333 176.600 -0.309 0.000 1.164 338 K CA 1.087 57.125 56.287 -0.415 0.000 0.816 338 K CB -1.435 30.890 32.500 -0.291 0.000 1.256 338 K HN 0.612 nan 8.250 nan 0.000 0.497 339 K N 0.755 120.961 120.400 -0.323 0.000 2.148 339 K HA -0.095 4.221 4.320 -0.007 0.000 0.204 339 K C 0.468 177.074 176.600 0.010 0.000 1.050 339 K CA 1.612 57.838 56.287 -0.102 0.000 0.942 339 K CB 0.162 32.673 32.500 0.018 0.000 0.724 339 K HN 0.333 nan 8.250 nan 0.000 0.446 340 F N -2.859 117.014 119.950 -0.127 0.000 2.668 340 F HA 0.490 5.014 4.527 -0.006 0.000 0.309 340 F C -0.808 174.867 175.800 -0.209 0.000 1.117 340 F CA -1.301 56.622 58.000 -0.128 0.000 0.951 340 F CB 1.374 40.294 39.000 -0.132 0.000 1.323 340 F HN -0.337 nan 8.300 nan 0.000 0.451 341 S N 0.884 116.628 115.700 0.072 0.000 2.568 341 S HA 0.693 5.159 4.470 -0.007 0.000 0.302 341 S C -0.335 174.351 174.600 0.142 0.000 1.082 341 S CA -0.751 57.450 58.200 0.003 0.000 1.009 341 S CB 1.520 64.698 63.200 -0.037 0.000 1.069 341 S HN 0.819 nan 8.310 nan 0.000 0.500 342 L N 2.401 123.738 121.223 0.190 0.000 2.766 342 L HA 0.293 4.629 4.340 -0.007 0.000 0.242 342 L C 0.936 177.865 176.870 0.098 0.000 1.136 342 L CA -0.098 54.816 54.840 0.122 0.000 0.933 342 L CB 0.028 42.146 42.059 0.099 0.000 1.241 342 L HN 0.548 nan 8.230 nan 0.000 0.522 343 D N 1.624 122.079 120.400 0.091 0.000 2.104 343 D HA -0.188 4.448 4.640 -0.007 0.000 0.194 343 D C 2.241 178.573 176.300 0.053 0.000 0.994 343 D CA 1.641 55.678 54.000 0.063 0.000 0.830 343 D CB 0.136 40.961 40.800 0.043 0.000 0.959 343 D HN 0.303 nan 8.370 nan 0.000 0.452 344 A N 0.498 123.352 122.820 0.058 0.000 2.024 344 A HA -0.132 4.184 4.320 -0.007 0.000 0.220 344 A C 2.310 179.931 177.584 0.061 0.000 1.164 344 A CA 0.937 53.008 52.037 0.057 0.000 0.643 344 A CB -0.649 18.390 19.000 0.065 0.000 0.806 344 A HN 0.254 nan 8.150 nan 0.000 0.451 345 L N -0.928 120.337 121.223 0.071 0.000 2.341 345 L HA 0.159 4.495 4.340 -0.007 0.000 0.214 345 L C 0.169 177.070 176.870 0.052 0.000 1.115 345 L CA 0.162 55.045 54.840 0.072 0.000 0.820 345 L CB -0.192 41.926 42.059 0.098 0.000 0.944 345 L HN 0.241 nan 8.230 nan 0.000 0.452 346 I N 0.599 121.195 120.570 0.044 0.000 2.287 346 I HA 0.023 4.189 4.170 -0.007 0.000 0.290 346 I C 1.334 177.464 176.117 0.021 0.000 1.069 346 I CA -0.084 61.233 61.300 0.029 0.000 1.237 346 I CB 1.191 39.208 38.000 0.028 0.000 1.418 346 I HN 0.082 nan 8.210 nan 0.000 0.481 347 T N 0.907 115.469 114.554 0.013 0.000 3.037 347 T HA 0.213 4.559 4.350 -0.007 0.000 0.252 347 T C 0.540 175.239 174.700 -0.001 0.000 1.073 347 T CA 0.156 62.261 62.100 0.008 0.000 1.091 347 T CB -0.117 68.755 68.868 0.006 0.000 0.935 347 T HN 0.484 nan 8.240 nan 0.000 0.488 348 N N -0.184 118.512 118.700 -0.008 0.000 2.308 348 N HA 0.622 5.358 4.740 -0.007 0.000 0.283 348 N C -2.022 173.477 175.510 -0.019 0.000 1.105 348 N CA -0.723 52.317 53.050 -0.016 0.000 0.840 348 N CB 2.813 41.285 38.487 -0.026 0.000 1.633 348 N HN -0.000 nan 8.380 nan 0.000 0.476 349 V N 2.175 122.078 119.914 -0.019 0.000 2.531 349 V HA 0.598 4.714 4.120 -0.007 0.000 0.301 349 V C -0.630 175.444 176.094 -0.032 0.000 1.034 349 V CA -0.555 61.733 62.300 -0.021 0.000 0.865 349 V CB 1.347 33.165 31.823 -0.009 0.000 0.995 349 V HN 0.492 nan 8.190 nan 0.000 0.424 350 L N 5.863 127.057 121.223 -0.048 0.000 2.376 350 L HA 0.645 4.981 4.340 -0.007 0.000 0.258 350 L C -2.544 174.277 176.870 -0.080 0.000 1.013 350 L CA -1.913 52.889 54.840 -0.063 0.000 0.822 350 L CB 3.663 45.675 42.059 -0.080 0.000 1.388 350 L HN 0.406 nan 8.230 nan 0.000 0.413 351 P HA 0.030 nan 4.420 nan 0.000 0.274 351 P C 0.525 177.735 177.300 -0.150 0.000 1.231 351 P CA -0.305 62.740 63.100 -0.091 0.000 0.790 351 P CB 0.748 32.410 31.700 -0.063 0.000 0.951 352 F N 2.548 122.258 119.950 -0.399 0.000 2.147 352 F HA -0.234 4.289 4.527 -0.007 0.000 0.301 352 F C 1.604 177.204 175.800 -0.333 0.000 1.084 352 F CA 1.950 59.619 58.000 -0.551 0.000 1.268 352 F CB -0.692 37.744 39.000 -0.940 0.000 1.009 352 F HN 0.264 nan 8.300 nan 0.000 0.486 353 E N 0.222 120.191 120.200 -0.385 0.000 2.333 353 E HA -0.126 4.220 4.350 -0.007 0.000 0.198 353 E C 1.164 177.565 176.600 -0.331 0.000 1.007 353 E CA 1.013 57.177 56.400 -0.395 0.000 0.845 353 E CB -0.262 29.339 29.700 -0.165 0.000 0.766 353 E HN 0.408 nan 8.360 nan 0.000 0.507 354 K N 0.278 120.512 120.400 -0.276 0.000 2.681 354 K HA 0.230 4.546 4.320 -0.007 0.000 0.211 354 K C 1.172 177.649 176.600 -0.206 0.000 1.075 354 K CA -0.156 56.016 56.287 -0.192 0.000 1.141 354 K CB 0.215 32.642 32.500 -0.122 0.000 0.896 354 K HN 0.135 nan 8.250 nan 0.000 0.470 355 I N 1.040 121.405 120.570 -0.342 0.000 2.194 355 I HA -0.376 3.790 4.170 -0.007 0.000 0.246 355 I C 1.430 177.522 176.117 -0.042 0.000 1.093 355 I CA 1.520 62.627 61.300 -0.321 0.000 1.355 355 I CB 0.146 37.745 38.000 -0.669 0.000 1.046 355 I HN 0.338 nan 8.210 nan 0.000 0.413 356 N N 0.730 119.405 118.700 -0.041 0.000 2.166 356 N HA -0.265 4.471 4.740 -0.007 0.000 0.186 356 N C 1.734 177.305 175.510 0.101 0.000 1.019 356 N CA 1.558 54.660 53.050 0.087 0.000 0.856 356 N CB -0.340 38.165 38.487 0.029 0.000 0.993 356 N HN 0.563 nan 8.380 nan 0.000 0.426 357 E N 0.292 120.504 120.200 0.021 0.000 2.106 357 E HA -0.093 4.253 4.350 -0.007 0.000 0.192 357 E C 1.913 178.524 176.600 0.017 0.000 0.984 357 E CA 1.010 57.417 56.400 0.012 0.000 0.806 357 E CB -0.186 29.499 29.700 -0.024 0.000 0.750 357 E HN 0.340 nan 8.360 nan 0.000 0.458 358 G N 0.059 108.858 108.800 -0.003 0.000 2.422 358 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.218 358 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.218 358 G C 1.209 176.057 174.900 -0.087 0.000 1.146 358 G CA 0.544 45.604 45.100 -0.067 0.000 0.769 358 G HN 0.234 nan 8.290 nan 0.000 0.547 359 F N 1.279 121.213 119.950 -0.027 0.000 2.259 359 F HA 0.063 4.586 4.527 -0.007 0.000 0.298 359 F C 2.383 178.198 175.800 0.024 0.000 1.088 359 F CA 1.100 59.119 58.000 0.033 0.000 1.358 359 F CB 0.018 39.088 39.000 0.116 0.000 1.040 359 F HN 0.049 nan 8.300 nan 0.000 0.505 360 D N 0.254 120.753 120.400 0.165 0.000 2.117 360 D HA -0.149 4.487 4.640 -0.007 0.000 0.197 360 D C 2.472 178.798 176.300 0.043 0.000 0.987 360 D CA 1.106 55.159 54.000 0.089 0.000 0.829 360 D CB -0.489 40.345 40.800 0.056 0.000 0.961 360 D HN 0.235 nan 8.370 nan 0.000 0.460 361 L N 0.129 121.360 121.223 0.013 0.000 2.046 361 L HA -0.170 4.166 4.340 -0.007 0.000 0.208 361 L C 2.405 179.263 176.870 -0.020 0.000 1.077 361 L CA 0.451 55.284 54.840 -0.012 0.000 0.747 361 L CB -0.284 41.755 42.059 -0.032 0.000 0.896 361 L HN 0.083 nan 8.230 nan 0.000 0.432 362 L N 0.038 121.235 121.223 -0.042 0.000 1.994 362 L HA -0.192 4.144 4.340 -0.007 0.000 0.208 362 L C 2.719 179.590 176.870 0.003 0.000 1.071 362 L CA 1.727 56.538 54.840 -0.048 0.000 0.745 362 L CB -0.459 41.527 42.059 -0.121 0.000 0.892 362 L HN 0.078 nan 8.230 nan 0.000 0.431 363 R N -0.506 120.016 120.500 0.038 0.000 2.127 363 R HA -0.133 4.203 4.340 -0.007 0.000 0.238 363 R C 2.347 178.667 176.300 0.034 0.000 1.134 363 R CA 1.428 57.560 56.100 0.053 0.000 0.975 363 R CB -0.709 29.638 30.300 0.077 0.000 0.865 363 R HN 0.668 nan 8.270 nan 0.000 0.447 364 S N -0.629 115.084 115.700 0.023 0.000 2.447 364 S HA -0.006 4.460 4.470 -0.007 0.000 0.233 364 S C 1.646 176.250 174.600 0.006 0.000 1.006 364 S CA 0.848 59.056 58.200 0.013 0.000 0.957 364 S CB 0.120 63.324 63.200 0.008 0.000 0.773 364 S HN 0.549 nan 8.310 nan 0.000 0.507 365 G N 1.313 110.116 108.800 0.005 0.000 2.176 365 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.253 365 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.253 365 G C 0.970 175.865 174.900 -0.008 0.000 0.979 365 G CA 0.494 45.594 45.100 0.000 0.000 0.641 365 G HN 0.480 nan 8.290 nan 0.000 0.530 366 K N 0.894 121.289 120.400 -0.009 0.000 2.076 366 K HA 0.104 4.420 4.320 -0.007 0.000 0.204 366 K C 1.947 178.541 176.600 -0.009 0.000 1.051 366 K CA 1.227 57.508 56.287 -0.011 0.000 0.949 366 K CB -0.472 32.022 32.500 -0.010 0.000 0.726 366 K HN 0.804 nan 8.250 nan 0.000 0.443 367 S N 0.551 116.243 115.700 -0.013 0.000 2.632 367 S HA 0.311 4.777 4.470 -0.007 0.000 0.267 367 S C 1.090 175.685 174.600 -0.007 0.000 1.276 367 S CA -0.767 57.425 58.200 -0.014 0.000 0.998 367 S CB 0.989 64.171 63.200 -0.031 0.000 0.953 367 S HN -0.083 nan 8.310 nan 0.000 0.547 368 I N 0.013 120.583 120.570 0.000 0.000 5.146 368 I HA 0.366 4.532 4.170 -0.007 0.000 0.233 368 I C 0.625 176.743 176.117 0.001 0.000 0.965 368 I CA 0.327 61.636 61.300 0.015 0.000 1.750 368 I CB -0.667 37.353 38.000 0.033 0.000 1.492 368 I HN 0.525 nan 8.210 nan 0.000 0.465 369 R N 1.318 121.822 120.500 0.008 0.000 2.343 369 R HA 0.442 4.778 4.340 -0.007 0.000 0.320 369 R C -0.930 175.359 176.300 -0.019 0.000 0.956 369 R CA -0.292 55.806 56.100 -0.004 0.000 0.836 369 R CB 1.142 31.456 30.300 0.022 0.000 1.151 369 R HN 0.202 nan 8.270 nan 0.000 0.450 370 T N 2.663 117.186 114.554 -0.050 0.000 2.744 370 T HA 0.325 4.671 4.350 -0.007 0.000 0.291 370 T C 0.025 174.702 174.700 -0.039 0.000 0.957 370 T CA -0.345 61.721 62.100 -0.056 0.000 1.002 370 T CB 1.310 70.120 68.868 -0.096 0.000 0.919 370 T HN 0.093 nan 8.240 nan 0.000 0.468 371 V N 5.751 125.655 119.914 -0.018 0.000 2.427 371 V HA 0.426 4.542 4.120 -0.007 0.000 0.286 371 V C -0.004 176.085 176.094 -0.009 0.000 1.034 371 V CA -0.799 61.505 62.300 0.007 0.000 0.893 371 V CB 1.271 33.105 31.823 0.018 0.000 0.982 371 V HN 0.709 nan 8.190 nan 0.000 0.452 372 L N 4.976 126.202 121.223 0.005 0.000 2.295 372 L HA 0.576 4.912 4.340 -0.007 0.000 0.285 372 L C 0.452 177.281 176.870 -0.069 0.000 1.035 372 L CA -0.327 54.472 54.840 -0.068 0.000 0.806 372 L CB 1.763 43.757 42.059 -0.108 0.000 1.214 372 L HN 0.751 nan 8.230 nan 0.000 0.426 373 T N -0.972 113.520 114.554 -0.104 0.000 2.824 373 T HA 0.640 4.986 4.350 -0.007 0.000 0.280 373 T C -0.283 174.339 174.700 -0.130 0.000 0.995 373 T CA -0.556 61.530 62.100 -0.023 0.000 1.009 373 T CB 1.195 70.069 68.868 0.010 0.000 0.955 373 T HN 0.099 nan 8.240 nan 0.000 0.452 374 F N 0.000 119.948 119.950 -0.003 0.000 2.286 374 F HA 0.000 4.523 4.527 -0.007 0.000 0.279 374 F CA 0.000 57.981 58.000 -0.031 0.000 1.383 374 F CB 0.000 38.896 39.000 -0.174 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574