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 2ptw_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMTIQKVHGR EVLDSRGNPT VEVEVTTEKG VFRSAVPSGA STGVYEACEL DATA SEQUENCE RDGDKKRYVG KGCLQAVKNV NEVIGPALIG RDELKQEELD TLMLRLDGTP DATA SEQUENCE NKGKLGANAI LGCSMAISKA AAAAKGVPLY RYLASLAGTK ELRLPVPCFN DATA SEQUENCE VINGGKHAGN ALPFQEFMIA PVKATSFSEA LRMGSEVYHS LRGIIKKKYG DATA SEQUENCE QDAVNVGDEG GFAPPIKDIN EPLPILMEAI EEAGHRGKFA ICMDCAASET DATA SEQUENCE YXXXXXXXXX XXXXXXXXXX XXXXXRETYC KWAHDYPIVS IEDPYDQDDF DATA SEQUENCE AGFAGITEAL KGKTQIVGDD LTVTNTERIK MAIEKKACNS LLLKINQIGT DATA SEQUENCE ISEAIASSKL CMENGWSVMV SHRSGETEDT YIADLVVALG SGQIKTGAPC DATA SEQUENCE RGERTAKLNQ LLRIEEELGA HAKFGFPGWS 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.332 175.328 0.006 0.000 0.993 0 H CA 0.000 56.051 56.048 0.005 0.000 1.023 0 H CB 0.000 29.764 29.762 0.004 0.000 1.292 1 M N 2.169 121.879 119.600 0.184 0.000 2.659 1 M HA 0.035 4.519 4.480 0.007 0.000 0.243 1 M C 0.945 177.285 176.300 0.066 0.000 1.111 1 M CA 0.962 56.322 55.300 0.100 0.000 1.070 1 M CB 0.144 32.765 32.600 0.035 0.000 1.525 1 M HN 0.328 nan 8.290 nan 0.000 0.517 2 T N -1.686 112.905 114.554 0.062 0.000 2.814 2 T HA 0.408 4.762 4.350 0.007 0.000 0.284 2 T C 0.231 174.950 174.700 0.032 0.000 0.998 2 T CA -0.783 61.336 62.100 0.031 0.000 0.935 2 T CB 0.982 69.863 68.868 0.021 0.000 1.167 2 T HN 0.075 nan 8.240 nan 0.000 0.545 3 I N 2.218 122.801 120.570 0.022 0.000 2.517 3 I HA 0.078 4.252 4.170 0.007 0.000 0.285 3 I C 1.543 177.676 176.117 0.027 0.000 1.106 3 I CA -0.013 61.305 61.300 0.030 0.000 1.402 3 I CB 0.787 38.802 38.000 0.024 0.000 1.399 3 I HN 0.748 nan 8.210 nan 0.000 0.535 4 Q N 4.869 124.690 119.800 0.036 0.000 2.324 4 Q HA 0.132 4.476 4.340 0.007 0.000 0.207 4 Q C 0.418 176.431 176.000 0.022 0.000 0.928 4 Q CA 0.654 56.468 55.803 0.019 0.000 0.890 4 Q CB 0.584 29.332 28.738 0.017 0.000 1.001 4 Q HN 0.503 nan 8.270 nan 0.000 0.517 5 K N 0.115 120.539 120.400 0.040 0.000 2.542 5 K HA 0.469 4.793 4.320 0.007 0.000 0.259 5 K C -1.940 174.702 176.600 0.070 0.000 0.932 5 K CA -0.485 55.830 56.287 0.046 0.000 0.820 5 K CB 2.434 34.954 32.500 0.035 0.000 1.345 5 K HN -0.175 nan 8.250 nan 0.000 0.432 6 V N 3.813 123.775 119.914 0.080 0.000 2.569 6 V HA 0.439 4.563 4.120 0.007 0.000 0.301 6 V C -1.079 175.099 176.094 0.140 0.000 1.044 6 V CA -0.733 61.621 62.300 0.090 0.000 0.874 6 V CB 1.528 33.384 31.823 0.056 0.000 1.002 6 V HN 0.815 nan 8.190 nan 0.000 0.424 7 H N 2.703 121.785 119.070 0.020 0.000 2.856 7 H HA 0.660 5.216 4.556 0.001 0.000 0.355 7 H C -0.482 174.854 175.328 0.014 0.000 1.079 7 H CA -0.123 55.934 56.048 0.014 0.000 1.240 7 H CB 2.484 32.254 29.762 0.013 0.000 1.701 7 H HN 0.838 nan 8.280 nan 0.000 0.527 8 G N 3.165 111.664 108.800 -0.500 0.000 2.417 8 G HA2 0.589 4.553 3.960 0.007 0.000 0.334 8 G HA3 0.589 4.553 3.960 0.007 0.000 0.334 8 G C -0.953 173.634 174.900 -0.523 0.000 1.150 8 G CA -0.916 43.960 45.100 -0.373 0.000 0.923 8 G HN 0.806 nan 8.290 nan 0.000 0.485 9 R N 0.078 120.430 120.500 -0.247 0.000 2.739 9 R HA 0.505 4.849 4.340 0.007 0.000 0.271 9 R C -1.147 175.108 176.300 -0.075 0.000 1.010 9 R CA -0.915 55.100 56.100 -0.142 0.000 0.897 9 R CB 1.739 32.008 30.300 -0.052 0.000 1.236 9 R HN 0.414 nan 8.270 nan 0.000 0.466 10 E N 1.192 121.366 120.200 -0.043 0.000 2.313 10 E HA 0.291 4.645 4.350 0.007 0.000 0.276 10 E C -0.200 176.382 176.600 -0.029 0.000 1.031 10 E CA -0.534 55.839 56.400 -0.045 0.000 0.857 10 E CB 1.689 31.373 29.700 -0.027 0.000 1.040 10 E HN 0.433 nan 8.360 nan 0.000 0.408 11 V N 0.772 120.658 119.914 -0.047 0.000 3.158 11 V HA 0.555 4.679 4.120 0.007 0.000 0.311 11 V C -0.623 175.432 176.094 -0.065 0.000 1.181 11 V CA -1.122 61.160 62.300 -0.031 0.000 1.054 11 V CB 1.458 33.274 31.823 -0.012 0.000 1.085 11 V HN 0.484 nan 8.190 nan 0.000 0.446 12 L N 2.209 123.409 121.223 -0.038 0.000 2.325 12 L HA 0.524 4.868 4.340 0.007 0.000 0.279 12 L C -0.208 176.639 176.870 -0.040 0.000 1.054 12 L CA -0.508 54.300 54.840 -0.054 0.000 0.804 12 L CB 1.615 43.670 42.059 -0.006 0.000 1.200 12 L HN 1.042 nan 8.230 nan 0.000 0.436 13 D N 0.212 120.580 120.400 -0.054 0.000 2.451 13 D HA 0.034 4.678 4.640 0.007 0.000 0.259 13 D C 0.959 177.247 176.300 -0.020 0.000 1.201 13 D CA -0.443 53.536 54.000 -0.035 0.000 1.028 13 D CB 0.853 41.627 40.800 -0.044 0.000 1.095 13 D HN 0.456 nan 8.370 nan 0.000 0.539 14 S N -1.009 114.681 115.700 -0.016 0.000 2.595 14 S HA -0.076 4.398 4.470 0.007 0.000 0.235 14 S C 1.215 175.807 174.600 -0.013 0.000 0.974 14 S CA 0.157 58.352 58.200 -0.009 0.000 0.942 14 S CB -0.410 62.784 63.200 -0.010 0.000 0.766 14 S HN 0.504 nan 8.310 nan 0.000 0.536 15 R N 0.329 120.817 120.500 -0.020 0.000 2.334 15 R HA 0.295 4.639 4.340 0.007 0.000 0.212 15 R C 1.370 177.670 176.300 -0.000 0.000 0.897 15 R CA 0.444 56.535 56.100 -0.016 0.000 1.056 15 R CB 0.099 30.382 30.300 -0.028 0.000 1.046 15 R HN 0.548 nan 8.270 nan 0.000 0.513 16 G N 1.678 110.478 108.800 0.000 0.000 2.141 16 G HA2 -0.205 3.759 3.960 0.007 0.000 0.231 16 G HA3 -0.205 3.759 3.960 0.007 0.000 0.231 16 G C -0.361 174.544 174.900 0.008 0.000 0.984 16 G CA -0.405 44.709 45.100 0.025 0.000 0.660 16 G HN 0.225 nan 8.290 nan 0.000 0.525 17 N N 1.430 120.098 118.700 -0.053 0.000 2.443 17 N HA 0.520 5.264 4.740 0.007 0.000 0.295 17 N C -2.549 172.808 175.510 -0.255 0.000 1.076 17 N CA -1.442 51.526 53.050 -0.137 0.000 0.919 17 N CB 1.893 40.328 38.487 -0.086 0.000 1.176 17 N HN 0.078 nan 8.380 nan 0.000 0.487 18 P HA 0.073 nan 4.420 nan 0.000 0.269 18 P C -0.109 177.055 177.300 -0.226 0.000 1.209 18 P CA 0.134 62.971 63.100 -0.438 0.000 0.776 18 P CB 0.847 32.142 31.700 -0.674 0.000 0.876 19 T N 0.767 115.227 114.554 -0.156 0.000 2.696 19 T HA 0.431 4.786 4.350 0.007 0.000 0.291 19 T C -1.157 173.493 174.700 -0.082 0.000 1.095 19 T CA -0.606 61.433 62.100 -0.101 0.000 1.026 19 T CB 0.999 69.824 68.868 -0.073 0.000 1.390 19 T HN 0.018 nan 8.240 nan 0.000 0.513 20 V N 2.269 122.144 119.914 -0.064 0.000 2.427 20 V HA 0.595 4.719 4.120 0.007 0.000 0.286 20 V C -0.024 176.042 176.094 -0.046 0.000 1.034 20 V CA -0.491 61.774 62.300 -0.058 0.000 0.893 20 V CB 1.267 33.056 31.823 -0.056 0.000 0.982 20 V HN 0.851 nan 8.190 nan 0.000 0.452 21 E N 3.612 123.786 120.200 -0.044 0.000 2.238 21 E HA 0.724 5.078 4.350 0.007 0.000 0.267 21 E C -1.888 174.692 176.600 -0.033 0.000 0.887 21 E CA -0.546 55.840 56.400 -0.024 0.000 0.769 21 E CB 2.324 32.019 29.700 -0.008 0.000 1.187 21 E HN 0.434 nan 8.360 nan 0.000 0.416 22 V N 3.383 123.292 119.914 -0.009 0.000 2.656 22 V HA 0.358 4.483 4.120 0.007 0.000 0.307 22 V C -0.809 175.312 176.094 0.046 0.000 1.051 22 V CA -0.760 61.539 62.300 -0.001 0.000 0.893 22 V CB 1.890 33.710 31.823 -0.005 0.000 0.999 22 V HN 0.748 nan 8.190 nan 0.000 0.426 23 E N 2.607 122.850 120.200 0.073 0.000 2.176 23 E HA 0.603 4.957 4.350 0.007 0.000 0.267 23 E C -1.389 175.282 176.600 0.119 0.000 0.893 23 E CA -0.547 55.916 56.400 0.105 0.000 0.761 23 E CB 2.549 32.313 29.700 0.107 0.000 1.133 23 E HN 0.421 nan 8.360 nan 0.000 0.409 24 V N 3.089 123.095 119.914 0.153 0.000 2.398 24 V HA 0.304 4.428 4.120 0.007 0.000 0.286 24 V C -0.161 176.068 176.094 0.226 0.000 1.026 24 V CA -0.434 61.962 62.300 0.161 0.000 0.868 24 V CB 1.874 33.781 31.823 0.140 0.000 0.982 24 V HN 0.693 nan 8.190 nan 0.000 0.443 25 T N 4.053 118.701 114.554 0.158 0.000 2.779 25 T HA 0.654 5.008 4.350 0.007 0.000 0.280 25 T C 0.151 174.942 174.700 0.152 0.000 0.987 25 T CA -0.394 61.791 62.100 0.142 0.000 0.966 25 T CB 1.466 70.373 68.868 0.064 0.000 0.933 25 T HN 0.941 nan 8.240 nan 0.000 0.442 26 T N -0.856 113.824 114.554 0.209 0.000 2.742 26 T HA 0.419 4.773 4.350 0.007 0.000 0.282 26 T C 1.094 175.887 174.700 0.155 0.000 1.025 26 T CA -0.858 61.340 62.100 0.165 0.000 1.020 26 T CB 1.387 70.352 68.868 0.161 0.000 1.317 26 T HN 0.572 nan 8.240 nan 0.000 0.538 27 E N 0.000 120.288 120.200 0.146 0.000 2.478 27 E HA -0.012 4.342 4.350 0.007 0.000 0.198 27 E C 1.271 177.945 176.600 0.123 0.000 1.046 27 E CA 0.327 56.812 56.400 0.141 0.000 0.870 27 E CB -0.048 29.773 29.700 0.201 0.000 0.818 27 E HN 0.350 nan 8.360 nan 0.000 0.527 28 K N 0.688 121.195 120.400 0.177 0.000 2.400 28 K HA 0.190 4.515 4.320 0.007 0.000 0.194 28 K C 0.816 177.522 176.600 0.176 0.000 1.033 28 K CA 0.788 57.200 56.287 0.207 0.000 1.021 28 K CB 1.153 33.812 32.500 0.265 0.000 0.808 28 K HN 0.316 nan 8.250 nan 0.000 0.505 29 G N -0.055 108.800 108.800 0.092 0.000 2.278 29 G HA2 -0.089 3.875 3.960 0.007 0.000 0.265 29 G HA3 -0.089 3.875 3.960 0.007 0.000 0.265 29 G C -1.608 173.055 174.900 -0.395 0.000 1.329 29 G CA -0.771 44.201 45.100 -0.214 0.000 1.017 29 G HN -0.134 nan 8.290 nan 0.000 0.472 30 V N 0.770 120.311 119.914 -0.621 0.000 2.409 30 V HA 0.678 4.802 4.120 0.007 0.000 0.291 30 V C -0.923 174.799 176.094 -0.621 0.000 1.020 30 V CA -0.379 61.684 62.300 -0.396 0.000 0.848 30 V CB 0.984 32.696 31.823 -0.185 0.000 0.990 30 V HN 0.554 nan 8.190 nan 0.000 0.430 31 F N 4.280 124.244 119.950 0.024 0.000 2.402 31 F HA 0.626 5.155 4.527 0.003 0.000 0.355 31 F C 0.345 176.169 175.800 0.040 0.000 1.123 31 F CA -0.495 57.523 58.000 0.030 0.000 1.021 31 F CB 1.417 40.430 39.000 0.023 0.000 1.160 31 F HN 0.325 nan 8.300 nan 0.000 0.451 32 R N 2.220 122.812 120.500 0.153 0.000 2.494 32 R HA 0.741 5.085 4.340 0.007 0.000 0.305 32 R C -1.322 175.049 176.300 0.118 0.000 0.959 32 R CA -0.294 55.870 56.100 0.105 0.000 0.864 32 R CB 1.542 31.875 30.300 0.056 0.000 1.159 32 R HN 0.693 nan 8.270 nan 0.000 0.446 33 S N 1.798 117.553 115.700 0.091 0.000 2.547 33 S HA 0.704 5.178 4.470 0.007 0.000 0.281 33 S C -1.358 173.258 174.600 0.028 0.000 1.118 33 S CA -0.687 57.557 58.200 0.074 0.000 0.947 33 S CB 1.955 65.186 63.200 0.052 0.000 1.053 33 S HN 0.760 nan 8.310 nan 0.000 0.482 34 A N 2.158 124.991 122.820 0.023 0.000 2.356 34 A HA 0.855 5.179 4.320 0.007 0.000 0.323 34 A C -0.775 176.800 177.584 -0.016 0.000 1.119 34 A CA -0.669 51.368 52.037 0.001 0.000 0.790 34 A CB 0.970 19.976 19.000 0.009 0.000 1.273 34 A HN 0.610 nan 8.150 nan 0.000 0.452 35 V N 3.798 123.695 119.914 -0.029 0.000 2.439 35 V HA 0.429 4.553 4.120 0.007 0.000 0.282 35 V C -1.850 174.230 176.094 -0.024 0.000 1.039 35 V CA -1.141 61.137 62.300 -0.037 0.000 0.913 35 V CB 1.311 33.108 31.823 -0.044 0.000 0.983 35 V HN 0.889 nan 8.190 nan 0.000 0.460 36 P HA 0.398 nan 4.420 nan 0.000 0.279 36 P C -0.826 176.466 177.300 -0.014 0.000 1.276 36 P CA -0.519 62.577 63.100 -0.007 0.000 0.801 36 P CB 1.623 33.332 31.700 0.015 0.000 1.127 37 S N -1.262 114.428 115.700 -0.017 0.000 2.543 37 S HA 0.649 5.123 4.470 0.007 0.000 0.271 37 S C -0.467 174.123 174.600 -0.016 0.000 1.148 37 S CA -0.589 57.600 58.200 -0.018 0.000 0.914 37 S CB 0.642 63.824 63.200 -0.030 0.000 1.096 37 S HN 0.662 nan 8.310 nan 0.000 0.471 38 G N 1.223 110.021 108.800 -0.003 0.000 2.491 38 G HA2 0.633 4.597 3.960 0.007 0.000 0.327 38 G HA3 0.633 4.597 3.960 0.007 0.000 0.327 38 G C 0.662 175.567 174.900 0.009 0.000 1.189 38 G CA -0.244 44.859 45.100 0.005 0.000 0.956 38 G HN 1.144 nan 8.290 nan 0.000 0.491 39 A N -0.089 122.743 122.820 0.021 0.000 2.259 39 A HA 0.450 4.774 4.320 0.007 0.000 0.208 39 A C 1.223 178.831 177.584 0.039 0.000 1.201 39 A CA 0.204 52.257 52.037 0.027 0.000 0.824 39 A CB -0.237 18.784 19.000 0.035 0.000 0.838 39 A HN 0.444 nan 8.150 nan 0.000 0.485 40 S N 0.422 116.147 115.700 0.041 0.000 2.617 40 S HA 0.611 5.085 4.470 0.007 0.000 0.283 40 S C -0.136 174.487 174.600 0.038 0.000 1.189 40 S CA -0.008 58.220 58.200 0.048 0.000 1.036 40 S CB 1.355 64.588 63.200 0.056 0.000 1.014 40 S HN 0.627 nan 8.310 nan 0.000 0.522 41 T N -1.960 112.618 114.554 0.040 0.000 3.798 41 T HA 0.602 4.956 4.350 0.007 0.000 0.339 41 T C -0.105 174.617 174.700 0.037 0.000 0.967 41 T CA -0.353 61.766 62.100 0.032 0.000 1.046 41 T CB 0.489 69.368 68.868 0.019 0.000 1.092 41 T HN 1.473 nan 8.240 nan 0.000 0.465 42 G N 1.191 110.019 108.800 0.047 0.000 2.970 42 G HA2 -0.064 3.900 3.960 0.007 0.000 0.249 42 G HA3 -0.064 3.900 3.960 0.007 0.000 0.249 42 G C 0.364 175.265 174.900 0.002 0.000 1.113 42 G CA -0.042 45.088 45.100 0.050 0.000 1.119 42 G HN 1.544 nan 8.290 nan 0.000 0.552 43 V N 0.015 119.898 119.914 -0.053 0.000 3.052 43 V HA 0.208 4.332 4.120 0.007 0.000 0.254 43 V C 1.842 177.739 176.094 -0.328 0.000 1.100 43 V CA 1.947 64.116 62.300 -0.218 0.000 1.112 43 V CB -0.259 31.370 31.823 -0.324 0.000 0.738 43 V HN 0.647 nan 8.190 nan 0.000 0.469 44 Y N 0.569 120.880 120.300 0.017 0.000 2.449 44 Y HA 0.369 4.923 4.550 0.006 0.000 0.254 44 Y C 1.172 177.078 175.900 0.011 0.000 1.140 44 Y CA -0.445 57.665 58.100 0.016 0.000 1.272 44 Y CB 0.291 38.764 38.460 0.021 0.000 1.114 44 Y HN 0.331 nan 8.280 nan 0.000 0.525 45 E N 0.967 121.239 120.200 0.120 0.000 2.349 45 E HA 0.425 4.779 4.350 0.007 0.000 0.265 45 E C 0.008 176.633 176.600 0.042 0.000 1.064 45 E CA -0.516 55.929 56.400 0.075 0.000 0.886 45 E CB 0.936 30.670 29.700 0.056 0.000 1.036 45 E HN 0.198 nan 8.360 nan 0.000 0.413 46 A N 1.666 124.506 122.820 0.033 0.000 2.520 46 A HA -0.018 4.306 4.320 0.007 0.000 0.235 46 A C 0.141 177.729 177.584 0.007 0.000 1.065 46 A CA -0.402 51.644 52.037 0.016 0.000 0.764 46 A CB 0.250 19.256 19.000 0.009 0.000 1.002 46 A HN 0.803 nan 8.150 nan 0.000 0.502 47 C N 2.405 121.705 119.300 -0.000 0.000 2.627 47 C HA 0.321 4.785 4.460 0.007 0.000 0.404 47 C C 0.660 175.645 174.990 -0.007 0.000 1.340 47 C CA -0.305 58.710 59.018 -0.005 0.000 1.758 47 C CB -1.410 26.325 27.740 -0.008 0.000 2.501 47 C HN 0.839 nan 8.230 nan 0.000 0.588 48 E N 4.887 125.083 120.200 -0.007 0.000 2.130 48 E HA 0.334 4.688 4.350 0.007 0.000 0.284 48 E C -1.120 175.473 176.600 -0.013 0.000 1.018 48 E CA -0.608 55.785 56.400 -0.011 0.000 0.817 48 E CB 0.744 30.438 29.700 -0.010 0.000 1.078 48 E HN 0.717 nan 8.360 nan 0.000 0.396 49 L N 5.858 127.071 121.223 -0.016 0.000 2.260 49 L HA 0.302 4.646 4.340 0.007 0.000 0.289 49 L C -0.288 176.572 176.870 -0.016 0.000 1.057 49 L CA 0.006 54.837 54.840 -0.014 0.000 0.811 49 L CB 0.565 42.615 42.059 -0.014 0.000 1.184 49 L HN 0.507 nan 8.230 nan 0.000 0.429 50 R N 2.651 123.144 120.500 -0.010 0.000 2.787 50 R HA 0.321 4.665 4.340 0.007 0.000 0.271 50 R C 0.082 176.382 176.300 0.001 0.000 0.993 50 R CA -0.786 55.309 56.100 -0.009 0.000 0.993 50 R CB 1.241 31.537 30.300 -0.006 0.000 1.155 50 R HN 0.514 nan 8.270 nan 0.000 0.486 51 D N 0.395 120.801 120.400 0.009 0.000 2.162 51 D HA 0.010 4.654 4.640 0.007 0.000 0.203 51 D C 1.034 177.346 176.300 0.020 0.000 0.967 51 D CA 1.449 55.459 54.000 0.017 0.000 0.840 51 D CB 0.044 40.862 40.800 0.030 0.000 0.972 51 D HN 0.902 nan 8.370 nan 0.000 0.482 52 G N 1.535 110.350 108.800 0.024 0.000 2.179 52 G HA2 -0.278 3.686 3.960 0.007 0.000 0.257 52 G HA3 -0.278 3.686 3.960 0.007 0.000 0.257 52 G C -0.085 174.831 174.900 0.026 0.000 1.010 52 G CA 0.430 45.544 45.100 0.024 0.000 0.736 52 G HN 0.356 nan 8.290 nan 0.000 0.513 53 D N 0.086 120.506 120.400 0.034 0.000 2.352 53 D HA 0.380 5.024 4.640 0.007 0.000 0.245 53 D C 1.606 177.927 176.300 0.036 0.000 1.224 53 D CA -0.631 53.389 54.000 0.032 0.000 0.879 53 D CB 0.592 41.413 40.800 0.036 0.000 1.057 53 D HN 0.007 nan 8.370 nan 0.000 0.491 54 K N 2.955 123.370 120.400 0.025 0.000 2.280 54 K HA -0.102 4.222 4.320 0.007 0.000 0.202 54 K C 1.328 177.936 176.600 0.014 0.000 1.047 54 K CA 0.788 57.088 56.287 0.023 0.000 0.942 54 K CB 0.034 32.544 32.500 0.016 0.000 0.739 54 K HN 0.463 nan 8.250 nan 0.000 0.457 55 K N 0.233 120.638 120.400 0.007 0.000 2.366 55 K HA -0.001 4.323 4.320 0.007 0.000 0.198 55 K C 0.480 177.063 176.600 -0.029 0.000 1.044 55 K CA 0.588 56.869 56.287 -0.010 0.000 0.973 55 K CB 0.193 32.688 32.500 -0.009 0.000 0.767 55 K HN -0.016 nan 8.250 nan 0.000 0.475 56 R N 0.306 120.806 120.500 -0.001 0.000 2.393 56 R HA 0.183 4.527 4.340 0.007 0.000 0.315 56 R C -0.907 175.453 176.300 0.100 0.000 0.952 56 R CA -0.803 55.287 56.100 -0.017 0.000 0.842 56 R CB 0.863 31.205 30.300 0.071 0.000 1.163 56 R HN 0.052 nan 8.270 nan 0.000 0.450 57 Y N 0.912 121.214 120.300 0.003 0.000 3.396 57 Y HA -0.278 4.276 4.550 0.006 0.000 0.214 57 Y C 0.257 176.159 175.900 0.002 0.000 1.203 57 Y CA 0.640 58.742 58.100 0.002 0.000 1.401 57 Y CB -1.955 36.506 38.460 0.001 0.000 1.409 57 Y HN 0.533 nan 8.280 nan 0.000 0.594 58 V N -1.746 118.231 119.914 0.106 0.000 5.804 58 V HA -0.247 3.877 4.120 0.007 0.000 0.152 58 V C 1.547 177.686 176.094 0.074 0.000 0.723 58 V CA 1.757 64.098 62.300 0.068 0.000 0.503 58 V CB -1.632 30.221 31.823 0.050 0.000 0.269 58 V HN 1.765 nan 8.190 nan 0.000 0.381 59 G N 1.895 110.740 108.800 0.074 0.000 2.189 59 G HA2 -0.347 3.617 3.960 0.007 0.000 0.267 59 G HA3 -0.347 3.617 3.960 0.007 0.000 0.267 59 G C 0.569 175.504 174.900 0.058 0.000 0.975 59 G CA 0.683 45.818 45.100 0.058 0.000 0.644 59 G HN 0.739 nan 8.290 nan 0.000 0.537 60 K N 0.746 121.197 120.400 0.085 0.000 2.387 60 K HA 0.298 4.622 4.320 0.007 0.000 0.198 60 K C 1.624 178.217 176.600 -0.013 0.000 1.022 60 K CA 0.148 56.454 56.287 0.032 0.000 1.128 60 K CB 0.624 33.132 32.500 0.013 0.000 0.853 60 K HN 0.412 nan 8.250 nan 0.000 0.523 61 G N 0.268 109.105 108.800 0.061 0.000 2.562 61 G HA2 -0.102 3.862 3.960 0.007 0.000 0.233 61 G HA3 -0.102 3.862 3.960 0.007 0.000 0.233 61 G C 0.263 175.150 174.900 -0.021 0.000 1.266 61 G CA -0.313 44.810 45.100 0.038 0.000 0.852 61 G HN 0.329 nan 8.290 nan 0.000 0.581 62 C N 2.465 121.738 119.300 -0.045 0.000 2.849 62 C HA 0.262 4.726 4.460 0.007 0.000 0.271 62 C C 2.315 177.289 174.990 -0.027 0.000 1.519 62 C CA -0.406 58.585 59.018 -0.045 0.000 1.783 62 C CB -1.573 26.122 27.740 -0.074 0.000 2.869 62 C HN 0.707 nan 8.230 nan 0.000 0.527 63 L N 0.383 121.604 121.223 -0.004 0.000 2.083 63 L HA -0.186 4.158 4.340 0.007 0.000 0.209 63 L C 2.754 179.620 176.870 -0.006 0.000 1.083 63 L CA 1.455 56.295 54.840 0.001 0.000 0.752 63 L CB -0.445 41.627 42.059 0.022 0.000 0.899 63 L HN 0.359 nan 8.230 nan 0.000 0.433 64 Q N 0.448 120.245 119.800 -0.005 0.000 2.020 64 Q HA -0.173 4.171 4.340 0.007 0.000 0.202 64 Q C 2.280 178.271 176.000 -0.016 0.000 0.982 64 Q CA 2.180 57.979 55.803 -0.007 0.000 0.838 64 Q CB -0.361 28.375 28.738 -0.004 0.000 0.899 64 Q HN 0.406 nan 8.270 nan 0.000 0.423 65 A N -0.423 122.385 122.820 -0.021 0.000 1.892 65 A HA -0.211 4.113 4.320 0.007 0.000 0.218 65 A C 2.326 179.888 177.584 -0.037 0.000 1.188 65 A CA 2.016 54.036 52.037 -0.028 0.000 0.631 65 A CB -1.162 17.818 19.000 -0.033 0.000 0.822 65 A HN 0.297 nan 8.150 nan 0.000 0.447 66 V N 0.154 120.041 119.914 -0.045 0.000 2.332 66 V HA -0.299 3.825 4.120 0.007 0.000 0.248 66 V C 2.566 178.627 176.094 -0.055 0.000 1.055 66 V CA 2.517 64.778 62.300 -0.065 0.000 1.038 66 V CB -0.680 31.098 31.823 -0.074 0.000 0.651 66 V HN 0.735 nan 8.190 nan 0.000 0.450 67 K N 0.217 120.598 120.400 -0.031 0.000 2.063 67 K HA -0.227 4.097 4.320 0.007 0.000 0.208 67 K C 2.008 178.599 176.600 -0.015 0.000 1.048 67 K CA 1.895 58.171 56.287 -0.017 0.000 0.928 67 K CB -0.193 32.303 32.500 -0.006 0.000 0.713 67 K HN 0.449 nan 8.250 nan 0.000 0.442 68 N N 0.512 119.202 118.700 -0.017 0.000 2.104 68 N HA -0.155 4.589 4.740 0.007 0.000 0.190 68 N C 1.803 177.304 175.510 -0.016 0.000 1.024 68 N CA 1.388 54.429 53.050 -0.014 0.000 0.853 68 N CB -0.490 37.988 38.487 -0.015 0.000 1.008 68 N HN 0.025 nan 8.380 nan 0.000 0.424 69 V N 1.688 121.585 119.914 -0.027 0.000 2.255 69 V HA -0.243 3.881 4.120 0.007 0.000 0.247 69 V C 1.731 177.814 176.094 -0.018 0.000 1.051 69 V CA 1.762 64.044 62.300 -0.029 0.000 1.018 69 V CB -0.744 31.047 31.823 -0.052 0.000 0.641 69 V HN 0.386 nan 8.190 nan 0.000 0.445 70 N N -0.618 118.067 118.700 -0.024 0.000 2.244 70 N HA -0.142 4.602 4.740 0.007 0.000 0.183 70 N C 1.639 177.161 175.510 0.019 0.000 1.016 70 N CA 1.308 54.361 53.050 0.005 0.000 0.866 70 N CB 0.021 38.511 38.487 0.006 0.000 0.980 70 N HN 0.609 nan 8.380 nan 0.000 0.430 71 E N -0.785 119.420 120.200 0.009 0.000 2.485 71 E HA 0.098 4.452 4.350 0.007 0.000 0.213 71 E C 0.967 177.572 176.600 0.007 0.000 0.923 71 E CA 0.058 56.465 56.400 0.011 0.000 1.054 71 E CB 0.969 30.675 29.700 0.010 0.000 1.077 71 E HN 0.086 nan 8.360 nan 0.000 0.509 72 V N 0.301 120.217 119.914 0.004 0.000 2.950 72 V HA 0.040 4.164 4.120 0.007 0.000 0.231 72 V C 1.910 178.006 176.094 0.002 0.000 1.205 72 V CA 0.303 62.604 62.300 0.002 0.000 1.239 72 V CB 0.081 31.903 31.823 -0.001 0.000 1.050 72 V HN 0.101 nan 8.190 nan 0.000 0.498 73 I N 1.287 121.857 120.570 0.000 0.000 2.333 73 I HA -0.020 4.154 4.170 0.007 0.000 0.246 73 I C 2.603 178.724 176.117 0.007 0.000 1.106 73 I CA 1.640 62.941 61.300 0.001 0.000 1.411 73 I CB -0.820 37.178 38.000 -0.003 0.000 1.082 73 I HN 0.409 nan 8.210 nan 0.000 0.420 74 G N 2.008 110.814 108.800 0.011 0.000 2.514 74 G HA2 -0.196 3.768 3.960 0.007 0.000 0.217 74 G HA3 -0.196 3.768 3.960 0.007 0.000 0.217 74 G C -0.543 174.369 174.900 0.020 0.000 1.198 74 G CA 0.911 46.023 45.100 0.021 0.000 0.780 74 G HN 0.274 nan 8.290 nan 0.000 0.565 75 P HA -0.096 nan 4.420 nan 0.000 0.216 75 P C 2.062 179.368 177.300 0.010 0.000 1.150 75 P CA 2.031 65.139 63.100 0.013 0.000 0.843 75 P CB -0.129 31.578 31.700 0.012 0.000 0.787 76 A N -1.398 121.427 122.820 0.008 0.000 2.014 76 A HA -0.072 4.252 4.320 0.007 0.000 0.218 76 A C 2.034 179.623 177.584 0.008 0.000 1.163 76 A CA 1.135 53.175 52.037 0.006 0.000 0.652 76 A CB -1.281 17.721 19.000 0.004 0.000 0.808 76 A HN 0.154 nan 8.150 nan 0.000 0.449 77 L N 0.202 121.431 121.223 0.010 0.000 2.416 77 L HA 0.113 4.457 4.340 0.007 0.000 0.216 77 L C 0.009 176.887 176.870 0.013 0.000 1.098 77 L CA -0.364 54.483 54.840 0.012 0.000 0.840 77 L CB -0.231 41.837 42.059 0.015 0.000 0.981 77 L HN 0.197 nan 8.230 nan 0.000 0.462 78 I N 1.511 122.089 120.570 0.014 0.000 2.752 78 I HA 0.002 4.176 4.170 0.007 0.000 0.289 78 I C 1.519 177.640 176.117 0.007 0.000 1.197 78 I CA 1.151 62.459 61.300 0.012 0.000 1.432 78 I CB -0.647 37.360 38.000 0.011 0.000 1.359 78 I HN 0.421 nan 8.210 nan 0.000 0.571 79 G N 5.534 114.337 108.800 0.006 0.000 2.179 79 G HA2 -0.224 3.740 3.960 0.007 0.000 0.260 79 G HA3 -0.224 3.740 3.960 0.007 0.000 0.260 79 G C 0.502 175.406 174.900 0.006 0.000 0.977 79 G CA -0.335 44.767 45.100 0.003 0.000 0.641 79 G HN 0.516 nan 8.290 nan 0.000 0.533 80 R N 0.611 121.116 120.500 0.007 0.000 2.500 80 R HA 0.416 4.760 4.340 0.007 0.000 0.277 80 R C -0.515 175.788 176.300 0.005 0.000 1.026 80 R CA -0.866 55.238 56.100 0.006 0.000 1.058 80 R CB 0.712 31.015 30.300 0.006 0.000 1.078 80 R HN 0.243 nan 8.270 nan 0.000 0.509 81 D N 2.512 122.915 120.400 0.004 0.000 2.338 81 D HA -0.049 4.596 4.640 0.007 0.000 0.255 81 D C 1.102 177.399 176.300 -0.006 0.000 1.237 81 D CA 0.018 54.018 54.000 -0.000 0.000 0.883 81 D CB 0.827 41.629 40.800 0.004 0.000 1.087 81 D HN 0.439 nan 8.370 nan 0.000 0.485 82 E N 4.387 124.572 120.200 -0.025 0.000 2.409 82 E HA -0.154 4.200 4.350 0.007 0.000 0.198 82 E C 1.451 178.028 176.600 -0.039 0.000 1.024 82 E CA 0.472 56.846 56.400 -0.044 0.000 0.861 82 E CB -0.191 29.454 29.700 -0.093 0.000 0.788 82 E HN 0.600 nan 8.360 nan 0.000 0.521 83 L N 0.094 121.305 121.223 -0.021 0.000 2.395 83 L HA 0.017 4.361 4.340 0.007 0.000 0.218 83 L C 1.112 178.039 176.870 0.095 0.000 1.130 83 L CA 0.656 55.515 54.840 0.032 0.000 0.826 83 L CB -0.121 41.951 42.059 0.022 0.000 0.941 83 L HN -0.083 nan 8.230 nan 0.000 0.451 84 K N 0.400 120.831 120.400 0.051 0.000 2.333 84 K HA 0.027 4.351 4.320 0.007 0.000 0.241 84 K C 0.867 177.495 176.600 0.046 0.000 1.193 84 K CA -0.230 56.083 56.287 0.043 0.000 1.142 84 K CB 0.714 33.227 32.500 0.022 0.000 1.731 84 K HN -0.053 nan 8.250 nan 0.000 0.344 85 Q N 1.758 121.602 119.800 0.073 0.000 2.014 85 Q HA -0.279 4.065 4.340 0.007 0.000 0.207 85 Q C 1.791 177.808 176.000 0.030 0.000 0.993 85 Q CA 2.202 58.045 55.803 0.067 0.000 0.850 85 Q CB 0.017 28.807 28.738 0.087 0.000 0.916 85 Q HN 0.553 nan 8.270 nan 0.000 0.417 86 E N 0.108 120.316 120.200 0.014 0.000 2.097 86 E HA -0.283 4.071 4.350 0.007 0.000 0.196 86 E C 1.896 178.497 176.600 0.003 0.000 1.000 86 E CA 1.870 58.271 56.400 0.001 0.000 0.804 86 E CB -0.324 29.371 29.700 -0.008 0.000 0.740 86 E HN 0.571 nan 8.360 nan 0.000 0.454 87 E N -0.159 120.045 120.200 0.006 0.000 2.047 87 E HA -0.174 4.180 4.350 0.007 0.000 0.191 87 E C 2.164 178.768 176.600 0.006 0.000 0.987 87 E CA 1.291 57.694 56.400 0.005 0.000 0.799 87 E CB -0.124 29.580 29.700 0.007 0.000 0.752 87 E HN 0.403 nan 8.360 nan 0.000 0.449 88 L N 0.845 122.074 121.223 0.010 0.000 2.109 88 L HA -0.144 4.200 4.340 0.007 0.000 0.207 88 L C 2.207 179.081 176.870 0.006 0.000 1.086 88 L CA 0.877 55.722 54.840 0.009 0.000 0.760 88 L CB -0.352 41.715 42.059 0.013 0.000 0.910 88 L HN 0.135 nan 8.230 nan 0.000 0.437 89 D N -0.358 120.046 120.400 0.007 0.000 2.117 89 D HA -0.150 4.494 4.640 0.007 0.000 0.197 89 D C 2.170 178.469 176.300 -0.002 0.000 0.987 89 D CA 1.612 55.613 54.000 0.001 0.000 0.829 89 D CB -0.145 40.656 40.800 0.002 0.000 0.961 89 D HN 0.204 nan 8.370 nan 0.000 0.460 90 T N 1.473 116.026 114.554 -0.002 0.000 2.746 90 T HA -0.147 4.207 4.350 0.007 0.000 0.267 90 T C 1.919 176.618 174.700 -0.003 0.000 1.039 90 T CA 0.534 62.631 62.100 -0.004 0.000 1.142 90 T CB -0.391 68.475 68.868 -0.005 0.000 0.866 90 T HN 0.029 nan 8.240 nan 0.000 0.444 91 L N 1.119 122.341 121.223 -0.001 0.000 2.010 91 L HA -0.141 4.203 4.340 0.007 0.000 0.219 91 L C 2.291 179.160 176.870 -0.002 0.000 1.077 91 L CA 1.991 56.830 54.840 -0.001 0.000 0.773 91 L CB -0.648 41.411 42.059 0.001 0.000 0.892 91 L HN 0.294 nan 8.230 nan 0.000 0.436 92 M N -1.667 117.931 119.600 -0.003 0.000 2.175 92 M HA -0.185 4.299 4.480 0.007 0.000 0.264 92 M C 2.186 178.482 176.300 -0.006 0.000 1.063 92 M CA 1.395 56.693 55.300 -0.004 0.000 1.119 92 M CB -0.343 32.253 32.600 -0.006 0.000 1.377 92 M HN 0.324 nan 8.290 nan 0.000 0.415 93 L N -0.491 120.729 121.223 -0.006 0.000 2.042 93 L HA -0.228 4.117 4.340 0.007 0.000 0.210 93 L C 2.655 179.522 176.870 -0.005 0.000 1.076 93 L CA 1.120 55.956 54.840 -0.006 0.000 0.749 93 L CB -0.813 41.242 42.059 -0.006 0.000 0.893 93 L HN 0.272 nan 8.230 nan 0.000 0.432 94 R N 0.057 120.554 120.500 -0.004 0.000 2.115 94 R HA 0.004 4.348 4.340 0.007 0.000 0.226 94 R C 2.190 178.488 176.300 -0.003 0.000 1.100 94 R CA 0.849 56.947 56.100 -0.004 0.000 0.980 94 R CB -0.879 29.419 30.300 -0.004 0.000 0.875 94 R HN 0.359 nan 8.270 nan 0.000 0.445 95 L N 0.511 121.732 121.223 -0.003 0.000 2.046 95 L HA -0.232 4.112 4.340 0.007 0.000 0.208 95 L C 2.020 178.887 176.870 -0.004 0.000 1.077 95 L CA 1.951 56.789 54.840 -0.003 0.000 0.747 95 L CB -0.401 41.656 42.059 -0.003 0.000 0.896 95 L HN 0.196 nan 8.230 nan 0.000 0.432 96 D N -0.843 119.555 120.400 -0.005 0.000 2.077 96 D HA -0.133 4.511 4.640 0.007 0.000 0.196 96 D C 1.558 177.856 176.300 -0.005 0.000 0.986 96 D CA 1.762 55.758 54.000 -0.005 0.000 0.829 96 D CB 0.028 40.824 40.800 -0.006 0.000 0.983 96 D HN 0.341 nan 8.370 nan 0.000 0.453 97 G N -0.494 108.303 108.800 -0.004 0.000 2.179 97 G HA2 -0.247 3.717 3.960 0.007 0.000 0.260 97 G HA3 -0.247 3.717 3.960 0.007 0.000 0.260 97 G C 0.440 175.337 174.900 -0.004 0.000 0.977 97 G CA 1.015 46.113 45.100 -0.004 0.000 0.641 97 G HN 0.821 nan 8.290 nan 0.000 0.533 98 T N -2.829 111.723 114.554 -0.004 0.000 2.908 98 T HA 0.726 5.080 4.350 0.007 0.000 0.290 98 T C -1.199 173.500 174.700 -0.002 0.000 1.034 98 T CA -1.041 61.057 62.100 -0.004 0.000 1.010 98 T CB 2.910 71.775 68.868 -0.005 0.000 1.068 98 T HN -0.108 nan 8.240 nan 0.000 0.481 99 P HA 0.003 nan 4.420 nan 0.000 0.221 99 P C 0.845 178.149 177.300 0.006 0.000 1.150 99 P CA 0.827 63.929 63.100 0.004 0.000 0.800 99 P CB -0.005 31.699 31.700 0.007 0.000 0.787 100 N N -0.907 117.795 118.700 0.002 0.000 2.204 100 N HA 0.038 4.783 4.740 0.007 0.000 0.219 100 N C -0.035 175.475 175.510 -0.001 0.000 1.151 100 N CA -0.272 52.780 53.050 0.003 0.000 0.867 100 N CB -0.357 38.127 38.487 -0.004 0.000 1.043 100 N HN -0.066 nan 8.380 nan 0.000 0.516 101 K N -0.724 119.674 120.400 -0.003 0.000 3.071 101 K HA -0.142 4.182 4.320 0.007 0.000 0.265 101 K C 0.861 177.457 176.600 -0.007 0.000 1.060 101 K CA 0.592 56.875 56.287 -0.006 0.000 0.767 101 K CB -1.755 30.741 32.500 -0.006 0.000 1.241 101 K HN 0.483 nan 8.250 nan 0.000 0.486 102 G N 0.598 109.393 108.800 -0.007 0.000 2.650 102 G HA2 -0.191 3.773 3.960 0.007 0.000 0.214 102 G HA3 -0.191 3.773 3.960 0.007 0.000 0.214 102 G C 1.214 176.109 174.900 -0.008 0.000 1.136 102 G CA 0.851 45.946 45.100 -0.009 0.000 0.789 102 G HN 0.356 nan 8.290 nan 0.000 0.536 103 K N -0.167 120.229 120.400 -0.008 0.000 2.029 103 K HA 0.240 4.564 4.320 0.007 0.000 0.205 103 K C 2.181 178.777 176.600 -0.008 0.000 1.042 103 K CA 0.319 56.602 56.287 -0.007 0.000 0.949 103 K CB -0.185 32.311 32.500 -0.006 0.000 0.740 103 K HN 0.232 nan 8.250 nan 0.000 0.442 104 L N 0.057 121.275 121.223 -0.009 0.000 2.270 104 L HA 0.190 4.534 4.340 0.007 0.000 0.210 104 L C 0.486 177.348 176.870 -0.013 0.000 1.104 104 L CA 0.343 55.177 54.840 -0.010 0.000 0.804 104 L CB -0.035 42.018 42.059 -0.010 0.000 0.937 104 L HN 0.571 nan 8.230 nan 0.000 0.450 105 G N -0.748 108.045 108.800 -0.013 0.000 3.039 105 G HA2 -0.073 3.891 3.960 0.007 0.000 0.686 105 G HA3 -0.073 3.891 3.960 0.007 0.000 0.686 105 G C 0.503 175.392 174.900 -0.017 0.000 1.066 105 G CA -0.325 44.766 45.100 -0.015 0.000 0.774 105 G HN 0.180 nan 8.290 nan 0.000 0.591 106 A N 2.012 124.822 122.820 -0.016 0.000 2.019 106 A HA -0.047 4.277 4.320 0.007 0.000 0.219 106 A C 2.207 179.776 177.584 -0.026 0.000 1.164 106 A CA 2.097 54.123 52.037 -0.018 0.000 0.644 106 A CB -0.323 18.669 19.000 -0.013 0.000 0.805 106 A HN 1.632 nan 8.150 nan 0.000 0.449 107 N N 0.222 118.907 118.700 -0.026 0.000 2.467 107 N HA 0.154 4.898 4.740 0.007 0.000 0.184 107 N C 1.218 176.706 175.510 -0.037 0.000 1.106 107 N CA 1.166 54.196 53.050 -0.033 0.000 0.892 107 N CB -0.289 38.178 38.487 -0.034 0.000 0.969 107 N HN 0.353 nan 8.380 nan 0.000 0.454 108 A N 1.083 123.884 122.820 -0.032 0.000 1.901 108 A HA 0.264 4.588 4.320 0.007 0.000 0.210 108 A C 2.248 179.814 177.584 -0.031 0.000 1.208 108 A CA 0.193 52.210 52.037 -0.033 0.000 0.644 108 A CB -0.346 18.638 19.000 -0.027 0.000 0.863 108 A HN 0.173 nan 8.150 nan 0.000 0.454 109 I N -0.463 120.090 120.570 -0.028 0.000 2.252 109 I HA -0.200 3.974 4.170 0.007 0.000 0.245 109 I C 2.423 178.518 176.117 -0.038 0.000 1.102 109 I CA 1.099 62.383 61.300 -0.027 0.000 1.385 109 I CB -0.221 37.766 38.000 -0.022 0.000 1.064 109 I HN 0.373 nan 8.210 nan 0.000 0.414 110 L N 1.169 122.363 121.223 -0.048 0.000 2.046 110 L HA -0.102 4.242 4.340 0.007 0.000 0.208 110 L C 2.380 179.195 176.870 -0.092 0.000 1.077 110 L CA 2.228 57.024 54.840 -0.073 0.000 0.747 110 L CB -1.100 40.912 42.059 -0.078 0.000 0.896 110 L HN 0.202 nan 8.230 nan 0.000 0.432 111 G N -1.306 107.452 108.800 -0.070 0.000 2.442 111 G HA2 -0.284 3.680 3.960 0.007 0.000 0.219 111 G HA3 -0.284 3.680 3.960 0.007 0.000 0.219 111 G C 1.567 176.444 174.900 -0.040 0.000 1.141 111 G CA 1.051 46.115 45.100 -0.060 0.000 0.763 111 G HN 0.551 nan 8.290 nan 0.000 0.554 112 C N -0.008 119.274 119.300 -0.030 0.000 2.432 112 C HA 0.001 4.465 4.460 0.007 0.000 0.277 112 C C 3.308 178.290 174.990 -0.013 0.000 1.249 112 C CA 1.207 60.219 59.018 -0.011 0.000 1.725 112 C CB -0.888 26.847 27.740 -0.009 0.000 2.028 112 C HN 0.472 nan 8.230 nan 0.000 0.477 113 S N 0.262 115.943 115.700 -0.033 0.000 2.353 113 S HA -0.205 4.269 4.470 0.007 0.000 0.222 113 S C 1.860 176.441 174.600 -0.032 0.000 1.035 113 S CA 1.913 60.096 58.200 -0.030 0.000 1.025 113 S CB -0.291 62.879 63.200 -0.049 0.000 0.902 113 S HN 0.554 nan 8.310 nan 0.000 0.440 114 M N 0.783 120.312 119.600 -0.118 0.000 2.086 114 M HA -0.045 4.439 4.480 0.007 0.000 0.261 114 M C 2.483 178.829 176.300 0.076 0.000 1.067 114 M CA 1.640 56.834 55.300 -0.177 0.000 1.116 114 M CB -0.528 31.797 32.600 -0.457 0.000 1.348 114 M HN 0.451 nan 8.290 nan 0.000 0.407 115 A N 0.491 123.342 122.820 0.051 0.000 1.933 115 A HA -0.122 4.202 4.320 0.007 0.000 0.218 115 A C 2.101 179.717 177.584 0.053 0.000 1.175 115 A CA 1.402 53.502 52.037 0.105 0.000 0.628 115 A CB -0.966 18.099 19.000 0.108 0.000 0.814 115 A HN 0.445 nan 8.150 nan 0.000 0.444 116 I N 0.785 121.370 120.570 0.024 0.000 2.118 116 I HA -0.343 3.831 4.170 0.007 0.000 0.241 116 I C 2.967 179.052 176.117 -0.053 0.000 1.070 116 I CA 1.948 63.237 61.300 -0.017 0.000 1.327 116 I CB -0.317 37.688 38.000 0.008 0.000 1.034 116 I HN 0.535 nan 8.210 nan 0.000 0.405 117 S N 0.515 116.247 115.700 0.054 0.000 2.399 117 S HA -0.205 4.269 4.470 0.007 0.000 0.231 117 S C 1.934 176.488 174.600 -0.077 0.000 1.022 117 S CA 1.052 59.325 58.200 0.121 0.000 0.983 117 S CB -0.381 63.012 63.200 0.323 0.000 0.803 117 S HN 0.404 nan 8.310 nan 0.000 0.480 118 K N 1.534 121.901 120.400 -0.055 0.000 2.062 118 K HA 0.180 4.504 4.320 0.007 0.000 0.205 118 K C 2.599 178.781 176.600 -0.697 0.000 1.051 118 K CA 1.052 57.236 56.287 -0.172 0.000 0.941 118 K CB -0.535 32.028 32.500 0.105 0.000 0.719 118 K HN 0.471 nan 8.250 nan 0.000 0.440 119 A N 1.568 123.848 122.820 -0.900 0.000 1.902 119 A HA -0.148 4.176 4.320 0.007 0.000 0.217 119 A C 2.370 179.485 177.584 -0.782 0.000 1.181 119 A CA 1.924 53.156 52.037 -1.342 0.000 0.623 119 A CB -0.766 17.850 19.000 -0.640 0.000 0.818 119 A HN 0.334 nan 8.150 nan 0.000 0.443 120 A N -0.066 122.400 122.820 -0.590 0.000 1.877 120 A HA 0.126 4.450 4.320 0.007 0.000 0.216 120 A C 2.542 179.583 177.584 -0.906 0.000 1.186 120 A CA 2.273 53.915 52.037 -0.658 0.000 0.620 120 A CB -1.145 17.477 19.000 -0.628 0.000 0.822 120 A HN 1.123 nan 8.150 nan 0.000 0.443 121 A N -0.129 122.082 122.820 -1.015 0.000 1.908 121 A HA 0.085 4.409 4.320 0.007 0.000 0.218 121 A C 2.522 179.876 177.584 -0.382 0.000 1.181 121 A CA 2.385 54.012 52.037 -0.683 0.000 0.627 121 A CB -1.088 17.708 19.000 -0.339 0.000 0.818 121 A HN 1.138 nan 8.150 nan 0.000 0.445 122 A N -0.260 122.333 122.820 -0.379 0.000 1.902 122 A HA 0.153 4.477 4.320 0.007 0.000 0.217 122 A C 2.495 179.986 177.584 -0.154 0.000 1.181 122 A CA 2.101 54.029 52.037 -0.181 0.000 0.623 122 A CB -0.999 17.964 19.000 -0.061 0.000 0.818 122 A HN 1.125 nan 8.150 nan 0.000 0.443 123 A N -0.677 122.002 122.820 -0.235 0.000 1.972 123 A HA -0.118 4.206 4.320 0.007 0.000 0.219 123 A C 2.009 179.521 177.584 -0.121 0.000 1.169 123 A CA 1.623 53.570 52.037 -0.151 0.000 0.635 123 A CB -0.267 18.633 19.000 -0.167 0.000 0.810 123 A HN 0.349 nan 8.150 nan 0.000 0.446 124 K N -1.252 119.052 120.400 -0.160 0.000 2.459 124 K HA 0.086 4.410 4.320 0.007 0.000 0.193 124 K C 1.044 177.605 176.600 -0.065 0.000 1.030 124 K CA 0.707 56.940 56.287 -0.091 0.000 1.026 124 K CB -0.235 32.223 32.500 -0.071 0.000 0.809 124 K HN 0.731 nan 8.250 nan 0.000 0.504 125 G N 2.034 110.788 108.800 -0.077 0.000 2.246 125 G HA2 -0.239 3.725 3.960 0.007 0.000 0.273 125 G HA3 -0.239 3.725 3.960 0.007 0.000 0.273 125 G C 0.093 174.959 174.900 -0.057 0.000 1.055 125 G CA 0.571 45.640 45.100 -0.052 0.000 0.851 125 G HN 0.239 nan 8.290 nan 0.000 0.500 126 V N -3.657 116.207 119.914 -0.083 0.000 3.040 126 V HA 0.969 5.093 4.120 0.007 0.000 0.312 126 V C -2.066 173.934 176.094 -0.156 0.000 1.115 126 V CA -2.391 59.842 62.300 -0.111 0.000 0.998 126 V CB 2.274 34.038 31.823 -0.098 0.000 1.042 126 V HN 0.129 nan 8.190 nan 0.000 0.433 127 P HA 0.169 nan 4.420 nan 0.000 0.272 127 P C 0.790 177.906 177.300 -0.306 0.000 1.230 127 P CA -0.307 62.633 63.100 -0.267 0.000 0.788 127 P CB 1.071 32.570 31.700 -0.335 0.000 0.949 128 L N 2.588 123.721 121.223 -0.149 0.000 2.021 128 L HA -0.251 4.093 4.340 0.007 0.000 0.215 128 L C 2.635 179.455 176.870 -0.084 0.000 1.074 128 L CA 2.044 56.835 54.840 -0.082 0.000 0.760 128 L CB -1.867 40.142 42.059 -0.083 0.000 0.889 128 L HN 0.495 nan 8.230 nan 0.000 0.433 129 Y N -1.897 118.368 120.300 -0.059 0.000 2.274 129 Y HA -0.129 4.425 4.550 0.007 0.000 0.290 129 Y C 2.433 178.315 175.900 -0.031 0.000 1.145 129 Y CA 1.025 59.084 58.100 -0.068 0.000 1.203 129 Y CB -0.950 37.464 38.460 -0.076 0.000 0.984 129 Y HN 0.007 nan 8.280 nan 0.000 0.533 130 R N -0.076 120.112 120.500 -0.519 0.000 2.073 130 R HA -0.156 4.188 4.340 0.007 0.000 0.229 130 R C 2.192 178.434 176.300 -0.097 0.000 1.120 130 R CA 1.671 57.609 56.100 -0.270 0.000 0.967 130 R CB -1.237 28.855 30.300 -0.346 0.000 0.862 130 R HN 0.587 nan 8.270 nan 0.000 0.436 131 Y N 1.591 121.777 120.300 -0.189 0.000 2.145 131 Y HA -0.185 4.368 4.550 0.006 0.000 0.286 131 Y C 2.230 178.085 175.900 -0.075 0.000 1.145 131 Y CA 1.549 59.577 58.100 -0.120 0.000 1.148 131 Y CB -0.281 38.104 38.460 -0.124 0.000 0.981 131 Y HN -0.073 nan 8.280 nan 0.000 0.507 132 L N -0.186 120.966 121.223 -0.119 0.000 2.083 132 L HA -0.237 4.107 4.340 0.007 0.000 0.209 132 L C 2.807 179.595 176.870 -0.137 0.000 1.083 132 L CA 1.037 55.788 54.840 -0.147 0.000 0.752 132 L CB -1.033 41.006 42.059 -0.033 0.000 0.899 132 L HN 0.361 nan 8.230 nan 0.000 0.433 133 A N -0.234 122.536 122.820 -0.084 0.000 1.902 133 A HA -0.191 4.133 4.320 0.007 0.000 0.217 133 A C 2.528 180.052 177.584 -0.100 0.000 1.181 133 A CA 2.069 54.071 52.037 -0.058 0.000 0.623 133 A CB -0.574 18.423 19.000 -0.004 0.000 0.818 133 A HN 0.400 nan 8.150 nan 0.000 0.443 134 S N 0.247 115.858 115.700 -0.148 0.000 2.359 134 S HA -0.144 4.330 4.470 0.007 0.000 0.224 134 S C 1.824 176.307 174.600 -0.194 0.000 1.035 134 S CA 1.560 59.663 58.200 -0.162 0.000 1.018 134 S CB -0.586 62.505 63.200 -0.181 0.000 0.876 134 S HN 0.518 nan 8.310 nan 0.000 0.448 135 L N 1.012 122.056 121.223 -0.298 0.000 2.081 135 L HA -0.165 4.179 4.340 0.007 0.000 0.212 135 L C 2.605 179.393 176.870 -0.136 0.000 1.080 135 L CA 1.356 56.051 54.840 -0.242 0.000 0.754 135 L CB -0.631 41.254 42.059 -0.289 0.000 0.893 135 L HN 0.363 nan 8.230 nan 0.000 0.433 136 A N -0.710 122.044 122.820 -0.111 0.000 2.178 136 A HA 0.257 4.581 4.320 0.007 0.000 0.211 136 A C 1.807 179.355 177.584 -0.060 0.000 1.157 136 A CA 0.723 52.718 52.037 -0.070 0.000 0.780 136 A CB -0.357 18.613 19.000 -0.050 0.000 0.828 136 A HN 0.523 nan 8.150 nan 0.000 0.476 137 G N -0.531 108.229 108.800 -0.068 0.000 2.168 137 G HA2 -0.263 3.701 3.960 0.007 0.000 0.257 137 G HA3 -0.263 3.701 3.960 0.007 0.000 0.257 137 G C 0.352 175.227 174.900 -0.042 0.000 0.997 137 G CA 0.549 45.617 45.100 -0.054 0.000 0.708 137 G HN 0.657 nan 8.290 nan 0.000 0.520 138 T N 0.488 115.018 114.554 -0.039 0.000 2.792 138 T HA 0.211 4.565 4.350 0.007 0.000 0.286 138 T C 1.685 176.372 174.700 -0.023 0.000 0.970 138 T CA 0.740 62.823 62.100 -0.028 0.000 1.187 138 T CB 1.168 70.024 68.868 -0.021 0.000 0.915 138 T HN 0.432 nan 8.240 nan 0.000 0.529 139 K N 1.949 122.335 120.400 -0.022 0.000 2.103 139 K HA 0.016 4.340 4.320 0.007 0.000 0.204 139 K C 0.958 177.550 176.600 -0.013 0.000 1.052 139 K CA 0.934 57.210 56.287 -0.019 0.000 0.945 139 K CB 0.298 32.785 32.500 -0.022 0.000 0.722 139 K HN 0.605 nan 8.250 nan 0.000 0.443 140 E N 0.876 121.068 120.200 -0.014 0.000 2.241 140 E HA 0.228 4.582 4.350 0.007 0.000 0.263 140 E C -1.069 175.529 176.600 -0.005 0.000 0.882 140 E CA -0.378 56.017 56.400 -0.008 0.000 0.769 140 E CB 1.131 30.822 29.700 -0.016 0.000 1.185 140 E HN -0.000 nan 8.360 nan 0.000 0.415 141 L N 4.187 125.417 121.223 0.012 0.000 2.467 141 L HA 0.408 4.752 4.340 0.007 0.000 0.270 141 L C 0.452 177.314 176.870 -0.013 0.000 1.205 141 L CA 0.171 55.017 54.840 0.010 0.000 0.828 141 L CB 0.352 42.438 42.059 0.045 0.000 1.101 141 L HN 0.594 nan 8.230 nan 0.000 0.479 142 R N 1.701 122.179 120.500 -0.037 0.000 2.629 142 R HA 0.488 4.832 4.340 0.007 0.000 0.266 142 R C -1.843 174.419 176.300 -0.064 0.000 1.051 142 R CA -1.069 55.007 56.100 -0.041 0.000 0.895 142 R CB 1.028 31.297 30.300 -0.052 0.000 1.246 142 R HN 0.241 nan 8.270 nan 0.000 0.459 143 L N 2.976 124.190 121.223 -0.015 0.000 2.380 143 L HA 0.419 4.763 4.340 0.007 0.000 0.273 143 L C -1.883 174.972 176.870 -0.024 0.000 1.138 143 L CA -1.773 53.072 54.840 0.009 0.000 0.832 143 L CB 0.679 42.869 42.059 0.219 0.000 1.124 143 L HN 0.635 nan 8.230 nan 0.000 0.454 144 P HA 0.062 nan 4.420 nan 0.000 0.278 144 P C -0.353 176.957 177.300 0.016 0.000 1.238 144 P CA -0.393 62.669 63.100 -0.062 0.000 0.794 144 P CB 1.630 33.308 31.700 -0.037 0.000 0.955 145 V N 3.544 123.363 119.914 -0.158 0.000 2.521 145 V HA 0.242 4.366 4.120 0.007 0.000 0.286 145 V C -2.290 173.836 176.094 0.053 0.000 1.034 145 V CA -1.764 60.552 62.300 0.027 0.000 1.045 145 V CB 0.151 32.020 31.823 0.078 0.000 0.974 145 V HN 0.483 nan 8.190 nan 0.000 0.480 146 P HA 0.312 nan 4.420 nan 0.000 0.286 146 P C -0.907 176.055 177.300 -0.564 0.000 1.269 146 P CA -0.408 62.484 63.100 -0.347 0.000 0.787 146 P CB 1.020 32.378 31.700 -0.571 0.000 0.920 147 C N 4.727 123.777 119.300 -0.418 0.000 2.225 147 C HA 0.433 4.897 4.460 0.007 0.000 0.323 147 C C 0.117 174.983 174.990 -0.206 0.000 1.164 147 C CA -0.477 58.413 59.018 -0.214 0.000 1.565 147 C CB -1.853 25.839 27.740 -0.081 0.000 2.124 147 C HN 0.429 nan 8.230 nan 0.000 0.461 148 F N 3.009 123.011 119.950 0.087 0.000 2.390 148 F HA 0.234 4.765 4.527 0.007 0.000 0.361 148 F C 1.093 176.947 175.800 0.089 0.000 1.124 148 F CA -0.294 57.749 58.000 0.072 0.000 1.149 148 F CB 0.216 39.264 39.000 0.079 0.000 1.160 148 F HN 0.588 nan 8.300 nan 0.000 0.501 149 N N 3.045 121.892 118.700 0.245 0.000 2.365 149 N HA 0.005 4.749 4.740 0.007 0.000 0.265 149 N C 0.666 176.296 175.510 0.200 0.000 1.288 149 N CA 0.268 53.447 53.050 0.216 0.000 0.869 149 N CB 0.882 39.497 38.487 0.214 0.000 1.071 149 N HN 0.630 nan 8.380 nan 0.000 0.480 150 V N 2.246 122.281 119.914 0.202 0.000 3.431 150 V HA 0.412 4.536 4.120 0.007 0.000 0.255 150 V C 0.459 176.635 176.094 0.137 0.000 1.403 150 V CA 0.083 62.477 62.300 0.157 0.000 1.101 150 V CB 0.245 32.181 31.823 0.188 0.000 0.891 150 V HN 0.424 nan 8.190 nan 0.000 0.446 151 I N 2.555 123.231 120.570 0.176 0.000 2.534 151 I HA 0.536 4.710 4.170 0.007 0.000 0.288 151 I C -1.276 174.983 176.117 0.235 0.000 1.077 151 I CA -0.427 60.935 61.300 0.104 0.000 1.051 151 I CB 2.132 40.016 38.000 -0.193 0.000 1.234 151 I HN 0.121 nan 8.210 nan 0.000 0.425 152 N N 4.259 123.071 118.700 0.188 0.000 2.456 152 N HA 0.738 5.482 4.740 0.007 0.000 0.296 152 N C 0.013 175.631 175.510 0.180 0.000 1.102 152 N CA -0.444 52.753 53.050 0.244 0.000 0.924 152 N CB 2.046 40.666 38.487 0.222 0.000 1.186 152 N HN 0.893 nan 8.380 nan 0.000 0.492 153 G N -0.125 108.810 108.800 0.225 0.000 2.244 153 G HA2 0.417 4.381 3.960 0.007 0.000 0.236 153 G HA3 0.417 4.381 3.960 0.007 0.000 0.236 153 G C 0.536 175.528 174.900 0.154 0.000 1.632 153 G CA 0.259 45.523 45.100 0.273 0.000 1.231 153 G HN 0.890 nan 8.290 nan 0.000 0.635 154 G N 2.333 111.203 108.800 0.118 0.000 2.690 154 G HA2 -0.374 3.590 3.960 0.007 0.000 0.334 154 G HA3 -0.374 3.590 3.960 0.007 0.000 0.334 154 G C 1.438 176.373 174.900 0.058 0.000 1.250 154 G CA 1.113 46.245 45.100 0.053 0.000 0.994 154 G HN 1.145 nan 8.290 nan 0.000 0.549 155 K N 1.142 121.565 120.400 0.039 0.000 2.515 155 K HA -0.007 4.317 4.320 0.007 0.000 0.196 155 K C 1.758 178.508 176.600 0.250 0.000 1.038 155 K CA 1.276 57.627 56.287 0.107 0.000 0.967 155 K CB -0.221 32.340 32.500 0.101 0.000 0.780 155 K HN 0.787 nan 8.250 nan 0.000 0.483 156 H N -0.859 118.248 119.070 0.062 0.000 2.551 156 H HA 0.296 4.855 4.556 0.007 0.000 0.271 156 H C 0.235 175.594 175.328 0.051 0.000 0.984 156 H CA -0.381 55.702 56.048 0.058 0.000 1.164 156 H CB 0.684 30.490 29.762 0.073 0.000 1.437 156 H HN 0.063 nan 8.280 nan 0.000 0.550 157 A N -0.414 122.499 122.820 0.154 0.000 2.612 157 A HA 0.473 4.797 4.320 0.007 0.000 0.293 157 A C 0.803 178.416 177.584 0.049 0.000 1.075 157 A CA -0.196 51.891 52.037 0.083 0.000 0.680 157 A CB 0.680 19.723 19.000 0.071 0.000 1.279 157 A HN 0.207 nan 8.150 nan 0.000 0.411 158 G N 0.443 109.256 108.800 0.021 0.000 3.124 158 G HA2 0.244 4.208 3.960 0.007 0.000 0.212 158 G HA3 0.244 4.208 3.960 0.007 0.000 0.212 158 G C 0.344 175.238 174.900 -0.010 0.000 1.181 158 G CA 0.544 45.649 45.100 0.008 0.000 0.803 158 G HN 0.970 nan 8.290 nan 0.000 0.529 159 N N -0.511 118.179 118.700 -0.017 0.000 2.448 159 N HA 0.503 5.247 4.740 0.007 0.000 0.274 159 N C 1.275 176.772 175.510 -0.022 0.000 1.239 159 N CA -0.099 52.926 53.050 -0.041 0.000 0.982 159 N CB 0.821 39.259 38.487 -0.081 0.000 1.199 159 N HN -0.141 nan 8.380 nan 0.000 0.576 160 A N -0.950 121.854 122.820 -0.027 0.000 2.067 160 A HA 0.144 4.468 4.320 0.007 0.000 0.217 160 A C 0.429 178.004 177.584 -0.015 0.000 1.156 160 A CA 0.187 52.213 52.037 -0.018 0.000 0.683 160 A CB -0.574 18.418 19.000 -0.014 0.000 0.808 160 A HN 0.495 nan 8.150 nan 0.000 0.455 161 L N 0.872 122.099 121.223 0.006 0.000 2.601 161 L HA 0.073 4.417 4.340 0.007 0.000 0.277 161 L C -1.021 175.846 176.870 -0.005 0.000 1.219 161 L CA -0.917 53.952 54.840 0.047 0.000 0.915 161 L CB 0.144 42.293 42.059 0.149 0.000 1.160 161 L HN 0.170 nan 8.230 nan 0.000 0.494 162 P HA -0.032 nan 4.420 nan 0.000 0.222 162 P C 0.236 177.403 177.300 -0.222 0.000 1.157 162 P CA 0.723 63.649 63.100 -0.291 0.000 0.816 162 P CB 0.271 31.623 31.700 -0.580 0.000 0.813 163 F N -0.076 119.921 119.950 0.080 0.000 2.371 163 F HA 0.310 4.841 4.527 0.007 0.000 0.329 163 F C 2.347 178.165 175.800 0.030 0.000 1.107 163 F CA -0.792 57.206 58.000 -0.002 0.000 1.137 163 F CB 0.942 39.883 39.000 -0.099 0.000 1.214 163 F HN -0.192 nan 8.300 nan 0.000 0.536 164 Q N 0.821 120.718 119.800 0.162 0.000 2.062 164 Q HA -0.015 4.329 4.340 0.007 0.000 0.196 164 Q C -0.604 175.473 176.000 0.127 0.000 0.967 164 Q CA 1.277 57.099 55.803 0.031 0.000 0.832 164 Q CB 0.369 29.031 28.738 -0.127 0.000 0.899 164 Q HN 0.686 nan 8.270 nan 0.000 0.442 165 E N -0.822 119.432 120.200 0.089 0.000 2.308 165 E HA 0.323 4.677 4.350 0.007 0.000 0.275 165 E C -1.561 175.061 176.600 0.037 0.000 0.890 165 E CA -0.435 56.073 56.400 0.180 0.000 0.754 165 E CB 1.630 31.416 29.700 0.144 0.000 1.207 165 E HN 0.045 nan 8.360 nan 0.000 0.426 166 F N 2.206 122.213 119.950 0.096 0.000 2.426 166 F HA 0.487 5.018 4.527 0.007 0.000 0.348 166 F C 0.159 176.005 175.800 0.077 0.000 1.124 166 F CA -0.794 57.249 58.000 0.071 0.000 1.008 166 F CB 1.128 40.159 39.000 0.052 0.000 1.139 166 F HN 0.151 nan 8.300 nan 0.000 0.452 167 M N 4.758 124.473 119.600 0.192 0.000 2.578 167 M HA 0.620 5.104 4.480 0.007 0.000 0.321 167 M C -0.616 175.792 176.300 0.180 0.000 1.182 167 M CA -0.907 54.499 55.300 0.176 0.000 0.965 167 M CB 2.618 35.279 32.600 0.102 0.000 1.694 167 M HN 0.514 nan 8.290 nan 0.000 0.461 168 I N -0.389 120.336 120.570 0.259 0.000 2.530 168 I HA 0.957 5.131 4.170 0.007 0.000 0.297 168 I C -0.920 175.471 176.117 0.457 0.000 1.011 168 I CA -0.831 60.661 61.300 0.321 0.000 1.107 168 I CB 1.980 40.122 38.000 0.238 0.000 1.285 168 I HN 0.671 nan 8.210 nan 0.000 0.436 169 A N 6.029 129.104 122.820 0.425 0.000 2.357 169 A HA 0.709 5.033 4.320 0.007 0.000 0.295 169 A C -2.647 174.969 177.584 0.053 0.000 1.121 169 A CA -1.508 50.664 52.037 0.226 0.000 0.742 169 A CB 1.031 20.037 19.000 0.009 0.000 1.181 169 A HN 0.619 nan 8.150 nan 0.000 0.454 170 P HA 0.089 nan 4.420 nan 0.000 0.230 170 P C 1.105 178.278 177.300 -0.213 0.000 1.791 170 P CA 0.087 62.737 63.100 -0.751 0.000 1.020 170 P CB -0.148 31.232 31.700 -0.532 0.000 1.977 171 V N -0.799 119.058 119.914 -0.094 0.000 2.809 171 V HA -0.070 4.054 4.120 0.007 0.000 0.256 171 V C 1.471 177.656 176.094 0.151 0.000 1.080 171 V CA 1.230 63.608 62.300 0.130 0.000 1.102 171 V CB -1.025 30.907 31.823 0.181 0.000 0.705 171 V HN 0.097 nan 8.190 nan 0.000 0.475 172 K N 1.241 121.662 120.400 0.035 0.000 2.387 172 K HA 0.497 4.821 4.320 0.007 0.000 0.198 172 K C 0.936 177.552 176.600 0.026 0.000 1.022 172 K CA 0.594 56.914 56.287 0.056 0.000 1.128 172 K CB 0.444 32.963 32.500 0.033 0.000 0.853 172 K HN 0.608 nan 8.250 nan 0.000 0.523 173 A N 1.563 124.377 122.820 -0.010 0.000 2.466 173 A HA 0.093 4.417 4.320 0.007 0.000 0.238 173 A C 1.247 178.798 177.584 -0.056 0.000 1.074 173 A CA 0.464 52.423 52.037 -0.131 0.000 0.774 173 A CB 0.154 18.955 19.000 -0.332 0.000 1.015 173 A HN 0.335 nan 8.150 nan 0.000 0.498 174 T N -1.866 112.573 114.554 -0.191 0.000 3.023 174 T HA 0.372 4.727 4.350 0.007 0.000 0.253 174 T C 0.449 175.018 174.700 -0.219 0.000 1.038 174 T CA 0.529 62.589 62.100 -0.068 0.000 0.962 174 T CB -0.516 68.336 68.868 -0.027 0.000 1.018 174 T HN 1.486 nan 8.240 nan 0.000 0.521 175 S N -0.603 114.713 115.700 -0.640 0.000 2.556 175 S HA 0.586 5.060 4.470 0.007 0.000 0.271 175 S C 0.126 174.103 174.600 -1.038 0.000 1.135 175 S CA -0.911 56.936 58.200 -0.589 0.000 0.858 175 S CB 1.093 64.145 63.200 -0.246 0.000 1.114 175 S HN -0.027 nan 8.310 nan 0.000 0.468 176 F N 2.501 122.089 119.950 -0.604 0.000 2.126 176 F HA -0.044 4.487 4.527 0.007 0.000 0.299 176 F C 2.507 178.186 175.800 -0.201 0.000 1.096 176 F CA 2.367 60.194 58.000 -0.288 0.000 1.255 176 F CB -0.621 38.425 39.000 0.078 0.000 0.997 176 F HN 0.674 nan 8.300 nan 0.000 0.479 177 S N -0.120 115.518 115.700 -0.104 0.000 2.359 177 S HA -0.314 4.160 4.470 0.007 0.000 0.223 177 S C 2.038 176.500 174.600 -0.230 0.000 1.039 177 S CA 1.725 59.860 58.200 -0.107 0.000 1.042 177 S CB -0.547 62.629 63.200 -0.042 0.000 0.915 177 S HN 0.585 nan 8.310 nan 0.000 0.439 178 E N 0.679 120.710 120.200 -0.282 0.000 2.058 178 E HA -0.167 4.187 4.350 0.007 0.000 0.194 178 E C 2.190 178.581 176.600 -0.349 0.000 0.997 178 E CA 1.036 57.266 56.400 -0.283 0.000 0.801 178 E CB -0.258 29.273 29.700 -0.282 0.000 0.746 178 E HN 0.476 nan 8.360 nan 0.000 0.450 179 A N 1.013 123.527 122.820 -0.510 0.000 1.883 179 A HA -0.194 4.130 4.320 0.007 0.000 0.217 179 A C 2.143 179.570 177.584 -0.263 0.000 1.186 179 A CA 1.436 53.232 52.037 -0.402 0.000 0.624 179 A CB -0.702 18.063 19.000 -0.390 0.000 0.822 179 A HN 0.378 nan 8.150 nan 0.000 0.444 180 L N -0.278 120.678 121.223 -0.445 0.000 2.056 180 L HA -0.090 4.254 4.340 0.007 0.000 0.207 180 L C 2.492 179.283 176.870 -0.131 0.000 1.078 180 L CA 2.373 57.074 54.840 -0.231 0.000 0.749 180 L CB -0.561 41.317 42.059 -0.302 0.000 0.901 180 L HN 0.487 nan 8.230 nan 0.000 0.433 181 R N -0.941 119.482 120.500 -0.128 0.000 2.073 181 R HA -0.182 4.162 4.340 0.007 0.000 0.234 181 R C 2.265 178.549 176.300 -0.026 0.000 1.134 181 R CA 2.057 58.124 56.100 -0.056 0.000 0.952 181 R CB -0.315 29.961 30.300 -0.040 0.000 0.850 181 R HN 0.354 nan 8.270 nan 0.000 0.433 182 M N -0.250 119.296 119.600 -0.090 0.000 2.082 182 M HA -0.147 4.337 4.480 0.007 0.000 0.258 182 M C 2.319 178.751 176.300 0.220 0.000 1.069 182 M CA 2.047 57.307 55.300 -0.066 0.000 1.102 182 M CB -0.584 31.839 32.600 -0.295 0.000 1.336 182 M HN 0.468 nan 8.290 nan 0.000 0.404 183 G N -0.964 107.903 108.800 0.112 0.000 2.446 183 G HA2 -0.267 3.698 3.960 0.007 0.000 0.217 183 G HA3 -0.267 3.698 3.960 0.007 0.000 0.217 183 G C 1.585 176.263 174.900 -0.370 0.000 1.168 183 G CA 1.301 46.267 45.100 -0.225 0.000 0.771 183 G HN 0.474 nan 8.290 nan 0.000 0.551 184 S N 0.106 115.632 115.700 -0.289 0.000 2.370 184 S HA -0.121 4.353 4.470 0.007 0.000 0.226 184 S C 2.252 176.898 174.600 0.077 0.000 1.033 184 S CA 1.948 60.062 58.200 -0.143 0.000 1.011 184 S CB -0.294 62.884 63.200 -0.036 0.000 0.852 184 S HN 0.579 nan 8.310 nan 0.000 0.457 185 E N -0.178 120.102 120.200 0.133 0.000 2.072 185 E HA -0.082 4.272 4.350 0.007 0.000 0.191 185 E C 2.124 178.812 176.600 0.148 0.000 0.985 185 E CA 1.420 57.944 56.400 0.206 0.000 0.801 185 E CB -0.095 29.768 29.700 0.271 0.000 0.750 185 E HN 0.397 nan 8.360 nan 0.000 0.452 186 V N 0.598 120.564 119.914 0.088 0.000 2.427 186 V HA -0.255 3.869 4.120 0.007 0.000 0.248 186 V C 2.012 178.091 176.094 -0.025 0.000 1.051 186 V CA 1.729 63.997 62.300 -0.053 0.000 1.048 186 V CB -0.598 31.018 31.823 -0.345 0.000 0.666 186 V HN 0.337 nan 8.190 nan 0.000 0.456 187 Y N 1.005 121.211 120.300 -0.155 0.000 2.165 187 Y HA -0.318 4.236 4.550 0.007 0.000 0.286 187 Y C 2.544 178.406 175.900 -0.064 0.000 1.155 187 Y CA 2.311 60.327 58.100 -0.140 0.000 1.164 187 Y CB -0.362 37.916 38.460 -0.304 0.000 0.978 187 Y HN 0.391 nan 8.280 nan 0.000 0.513 188 H N -1.241 117.903 119.070 0.122 0.000 2.395 188 H HA -0.098 4.462 4.556 0.007 0.000 0.299 188 H C 2.488 177.792 175.328 -0.039 0.000 1.070 188 H CA 1.520 57.596 56.048 0.046 0.000 1.356 188 H CB -0.031 29.782 29.762 0.083 0.000 1.401 188 H HN 0.436 nan 8.280 nan 0.000 0.524 189 S N 0.496 116.237 115.700 0.068 0.000 2.406 189 S HA -0.131 4.343 4.470 0.007 0.000 0.228 189 S C 2.107 176.664 174.600 -0.072 0.000 1.020 189 S CA 0.867 59.060 58.200 -0.012 0.000 0.965 189 S CB -0.433 62.750 63.200 -0.027 0.000 0.798 189 S HN 0.265 nan 8.310 nan 0.000 0.488 190 L N 2.328 123.497 121.223 -0.089 0.000 2.012 190 L HA -0.003 4.341 4.340 0.007 0.000 0.210 190 L C 2.713 179.436 176.870 -0.245 0.000 1.073 190 L CA 1.971 56.738 54.840 -0.122 0.000 0.748 190 L CB -0.764 41.260 42.059 -0.058 0.000 0.891 190 L HN 0.305 nan 8.230 nan 0.000 0.431 191 R N -0.632 119.671 120.500 -0.328 0.000 2.103 191 R HA -0.183 4.161 4.340 0.007 0.000 0.242 191 R C 2.153 178.265 176.300 -0.314 0.000 1.142 191 R CA 1.646 57.427 56.100 -0.531 0.000 0.960 191 R CB -0.896 29.221 30.300 -0.303 0.000 0.858 191 R HN 0.586 nan 8.270 nan 0.000 0.439 192 G N 1.070 109.770 108.800 -0.167 0.000 2.459 192 G HA2 -0.254 3.710 3.960 0.007 0.000 0.217 192 G HA3 -0.254 3.710 3.960 0.007 0.000 0.217 192 G C 1.501 176.318 174.900 -0.138 0.000 1.183 192 G CA 1.066 46.093 45.100 -0.121 0.000 0.776 192 G HN 0.304 nan 8.290 nan 0.000 0.552 193 I N 0.611 121.097 120.570 -0.141 0.000 2.179 193 I HA -0.155 4.019 4.170 0.007 0.000 0.242 193 I C 2.712 178.744 176.117 -0.141 0.000 1.088 193 I CA 0.891 62.114 61.300 -0.129 0.000 1.357 193 I CB -0.215 37.719 38.000 -0.110 0.000 1.051 193 I HN 0.157 nan 8.210 nan 0.000 0.409 194 I N 0.593 121.064 120.570 -0.166 0.000 2.179 194 I HA -0.325 3.849 4.170 0.007 0.000 0.242 194 I C 2.612 178.671 176.117 -0.097 0.000 1.088 194 I CA 1.459 62.697 61.300 -0.104 0.000 1.357 194 I CB -0.430 37.404 38.000 -0.276 0.000 1.051 194 I HN 0.195 nan 8.210 nan 0.000 0.409 195 K N 1.444 121.740 120.400 -0.172 0.000 2.063 195 K HA -0.257 4.067 4.320 0.007 0.000 0.208 195 K C 2.218 178.758 176.600 -0.101 0.000 1.048 195 K CA 1.678 57.891 56.287 -0.124 0.000 0.928 195 K CB -0.051 32.373 32.500 -0.127 0.000 0.713 195 K HN 0.119 nan 8.250 nan 0.000 0.442 196 K N 0.386 120.713 120.400 -0.121 0.000 2.103 196 K HA -0.126 4.198 4.320 0.007 0.000 0.204 196 K C 2.084 178.578 176.600 -0.176 0.000 1.052 196 K CA 1.170 57.382 56.287 -0.126 0.000 0.945 196 K CB 0.082 32.511 32.500 -0.119 0.000 0.722 196 K HN -0.025 nan 8.250 nan 0.000 0.443 197 K N -0.496 119.745 120.400 -0.264 0.000 2.044 197 K HA -0.084 4.240 4.320 0.007 0.000 0.204 197 K C 1.330 177.610 176.600 -0.532 0.000 1.049 197 K CA 1.315 57.303 56.287 -0.500 0.000 0.945 197 K CB 0.134 32.145 32.500 -0.815 0.000 0.724 197 K HN 0.205 nan 8.250 nan 0.000 0.440 198 Y N -0.771 119.473 120.300 -0.093 0.000 2.445 198 Y HA 0.271 4.826 4.550 0.007 0.000 0.247 198 Y C 0.768 176.623 175.900 -0.076 0.000 1.129 198 Y CA 0.204 58.254 58.100 -0.082 0.000 1.251 198 Y CB 1.145 39.550 38.460 -0.091 0.000 1.176 198 Y HN 0.233 nan 8.280 nan 0.000 0.522 199 G N 0.450 109.265 108.800 0.024 0.000 2.663 199 G HA2 -0.240 3.724 3.960 0.007 0.000 0.686 199 G HA3 -0.240 3.724 3.960 0.007 0.000 0.686 199 G C 0.290 175.180 174.900 -0.017 0.000 1.288 199 G CA -0.109 44.988 45.100 -0.004 0.000 0.836 199 G HN 0.128 nan 8.290 nan 0.000 0.584 200 Q N -0.865 118.923 119.800 -0.020 0.000 2.112 200 Q HA -0.187 4.157 4.340 0.007 0.000 0.206 200 Q C 1.830 177.822 176.000 -0.013 0.000 0.987 200 Q CA 2.366 58.157 55.803 -0.021 0.000 0.858 200 Q CB -0.105 28.626 28.738 -0.012 0.000 0.905 200 Q HN 0.603 nan 8.270 nan 0.000 0.420 201 D N -0.543 119.856 120.400 -0.002 0.000 2.277 201 D HA -0.039 4.605 4.640 0.007 0.000 0.208 201 D C 1.394 177.696 176.300 0.003 0.000 0.962 201 D CA 0.907 54.911 54.000 0.007 0.000 0.865 201 D CB -0.062 40.744 40.800 0.010 0.000 0.939 201 D HN 0.341 nan 8.370 nan 0.000 0.510 202 A N 0.608 123.420 122.820 -0.014 0.000 2.172 202 A HA -0.063 4.261 4.320 0.007 0.000 0.216 202 A C 1.964 179.498 177.584 -0.084 0.000 1.154 202 A CA 0.999 53.013 52.037 -0.039 0.000 0.701 202 A CB -0.292 18.702 19.000 -0.011 0.000 0.789 202 A HN 0.231 nan 8.150 nan 0.000 0.465 203 V N -2.929 116.927 119.914 -0.096 0.000 3.444 203 V HA 0.205 4.329 4.120 0.007 0.000 0.308 203 V C -0.097 176.101 176.094 0.174 0.000 1.371 203 V CA -0.904 61.306 62.300 -0.149 0.000 1.141 203 V CB -1.139 30.502 31.823 -0.303 0.000 1.037 203 V HN 0.289 nan 8.190 nan 0.000 0.433 204 N N 2.160 120.945 118.700 0.142 0.000 2.453 204 N HA 0.367 5.111 4.740 0.007 0.000 0.253 204 N C -0.111 175.533 175.510 0.225 0.000 1.252 204 N CA 0.483 53.629 53.050 0.161 0.000 0.917 204 N CB 2.003 40.544 38.487 0.091 0.000 1.117 204 N HN 0.521 nan 8.380 nan 0.000 0.442 205 V N -1.998 118.013 119.914 0.161 0.000 2.769 205 V HA 0.842 4.966 4.120 0.007 0.000 0.312 205 V C 0.862 176.989 176.094 0.054 0.000 1.058 205 V CA -0.954 61.414 62.300 0.115 0.000 0.952 205 V CB 1.164 33.029 31.823 0.069 0.000 1.019 205 V HN 0.594 nan 8.190 nan 0.000 0.445 206 G N 1.132 109.948 108.800 0.027 0.000 2.588 206 G HA2 0.257 4.221 3.960 0.007 0.000 0.278 206 G HA3 0.257 4.221 3.960 0.007 0.000 0.278 206 G C 0.281 175.161 174.900 -0.032 0.000 1.307 206 G CA 0.048 45.145 45.100 -0.005 0.000 1.016 206 G HN 0.808 nan 8.290 nan 0.000 0.503 207 D N -0.339 120.016 120.400 -0.075 0.000 2.190 207 D HA -0.089 4.555 4.640 0.007 0.000 0.200 207 D C 1.829 178.083 176.300 -0.076 0.000 0.992 207 D CA 1.248 55.195 54.000 -0.089 0.000 0.854 207 D CB 0.220 40.929 40.800 -0.151 0.000 0.936 207 D HN 0.649 nan 8.370 nan 0.000 0.462 208 E N -1.132 119.033 120.200 -0.058 0.000 2.501 208 E HA 0.322 4.677 4.350 0.007 0.000 0.200 208 E C 1.065 177.670 176.600 0.008 0.000 1.016 208 E CA 0.196 56.585 56.400 -0.019 0.000 0.921 208 E CB 0.918 30.634 29.700 0.028 0.000 1.034 208 E HN 0.222 nan 8.360 nan 0.000 0.468 209 G N 0.981 109.765 108.800 -0.027 0.000 2.175 209 G HA2 -0.240 3.725 3.960 0.007 0.000 0.244 209 G HA3 -0.240 3.725 3.960 0.007 0.000 0.244 209 G C 0.563 175.390 174.900 -0.123 0.000 0.982 209 G CA -0.276 44.785 45.100 -0.065 0.000 0.641 209 G HN 0.482 nan 8.290 nan 0.000 0.527 210 G N -0.681 108.057 108.800 -0.104 0.000 2.557 210 G HA2 0.667 4.631 3.960 0.007 0.000 0.292 210 G HA3 0.667 4.631 3.960 0.007 0.000 0.292 210 G C -0.319 174.407 174.900 -0.290 0.000 1.237 210 G CA -0.812 44.153 45.100 -0.224 0.000 0.978 210 G HN 0.290 nan 8.290 nan 0.000 0.498 211 F N -1.001 118.994 119.950 0.076 0.000 2.483 211 F HA 0.603 5.134 4.527 0.007 0.000 0.329 211 F C 0.707 176.500 175.800 -0.012 0.000 1.064 211 F CA -0.968 57.035 58.000 0.005 0.000 0.986 211 F CB 2.296 41.257 39.000 -0.065 0.000 1.218 211 F HN 0.463 nan 8.300 nan 0.000 0.484 212 A N 2.342 125.266 122.820 0.174 0.000 3.201 212 A HA 0.447 4.771 4.320 0.007 0.000 0.312 212 A C -2.562 174.990 177.584 -0.052 0.000 1.011 212 A CA -1.337 50.733 52.037 0.054 0.000 0.987 212 A CB -1.026 18.006 19.000 0.053 0.000 1.060 212 A HN 0.394 nan 8.150 nan 0.000 0.505 213 P HA 0.222 nan 4.420 nan 0.000 0.272 213 P C -2.744 174.278 177.300 -0.464 0.000 1.223 213 P CA -1.279 61.604 63.100 -0.362 0.000 0.784 213 P CB 0.316 31.733 31.700 -0.472 0.000 0.923 214 P HA 0.188 nan 4.420 nan 0.000 0.232 214 P C -0.014 177.025 177.300 -0.436 0.000 1.738 214 P CA 0.194 63.058 63.100 -0.393 0.000 0.948 214 P CB -0.751 30.803 31.700 -0.243 0.000 1.943 215 I N 0.963 121.290 120.570 -0.404 0.000 2.505 215 I HA -0.006 4.168 4.170 0.007 0.000 0.287 215 I C 1.511 177.575 176.117 -0.088 0.000 1.104 215 I CA 0.303 61.469 61.300 -0.224 0.000 1.387 215 I CB 0.620 38.505 38.000 -0.192 0.000 1.404 215 I HN 0.106 nan 8.210 nan 0.000 0.528 216 K N 2.906 123.296 120.400 -0.016 0.000 2.202 216 K HA 0.019 4.343 4.320 0.007 0.000 0.201 216 K C 0.197 176.804 176.600 0.012 0.000 1.051 216 K CA 0.330 56.619 56.287 0.003 0.000 0.977 216 K CB 0.112 32.627 32.500 0.025 0.000 0.792 216 K HN 0.500 nan 8.250 nan 0.000 0.469 217 D N 1.958 122.373 120.400 0.025 0.000 2.367 217 D HA -0.006 4.638 4.640 0.007 0.000 0.255 217 D C 0.932 177.245 176.300 0.022 0.000 1.300 217 D CA -0.112 53.904 54.000 0.026 0.000 0.959 217 D CB 0.513 41.331 40.800 0.030 0.000 1.064 217 D HN 0.141 nan 8.370 nan 0.000 0.509 218 I N 1.289 121.884 120.570 0.041 0.000 2.800 218 I HA -0.149 4.025 4.170 0.007 0.000 0.266 218 I C 0.648 176.827 176.117 0.102 0.000 1.249 218 I CA 1.237 62.586 61.300 0.081 0.000 1.458 218 I CB -0.125 37.932 38.000 0.096 0.000 1.093 218 I HN 0.045 nan 8.210 nan 0.000 0.466 219 N N 0.677 119.404 118.700 0.046 0.000 2.541 219 N HA 0.108 4.852 4.740 0.007 0.000 0.297 219 N C 0.931 176.392 175.510 -0.080 0.000 1.503 219 N CA -0.067 52.953 53.050 -0.049 0.000 0.919 219 N CB 0.110 38.536 38.487 -0.102 0.000 1.305 219 N HN 0.244 nan 8.380 nan 0.000 0.501 220 E N 0.195 120.359 120.200 -0.060 0.000 2.106 220 E HA -0.037 4.317 4.350 0.007 0.000 0.192 220 E C -0.925 175.588 176.600 -0.145 0.000 0.984 220 E CA 0.960 57.320 56.400 -0.066 0.000 0.806 220 E CB -0.683 29.019 29.700 0.003 0.000 0.750 220 E HN 0.465 nan 8.360 nan 0.000 0.458 221 P HA -0.141 nan 4.420 nan 0.000 0.214 221 P C 1.887 179.001 177.300 -0.311 0.000 1.163 221 P CA 1.098 63.969 63.100 -0.382 0.000 0.883 221 P CB -0.176 31.023 31.700 -0.835 0.000 0.788 222 L N -0.607 120.397 121.223 -0.365 0.000 2.017 222 L HA -0.108 4.236 4.340 0.007 0.000 0.208 222 L C -0.162 176.500 176.870 -0.346 0.000 1.073 222 L CA 2.239 56.770 54.840 -0.514 0.000 0.745 222 L CB -2.425 38.926 42.059 -1.180 0.000 0.894 222 L HN 0.034 nan 8.230 nan 0.000 0.432 223 P HA -0.201 nan 4.420 nan 0.000 0.215 223 P C 1.862 179.148 177.300 -0.024 0.000 1.153 223 P CA 1.383 64.495 63.100 0.019 0.000 0.853 223 P CB -0.025 31.686 31.700 0.018 0.000 0.788 224 I N -1.241 119.285 120.570 -0.074 0.000 2.194 224 I HA -0.223 3.951 4.170 0.007 0.000 0.246 224 I C 2.300 178.376 176.117 -0.068 0.000 1.093 224 I CA 1.701 62.959 61.300 -0.071 0.000 1.355 224 I CB -1.316 36.636 38.000 -0.081 0.000 1.046 224 I HN 0.004 nan 8.210 nan 0.000 0.413 225 L N -0.631 120.546 121.223 -0.077 0.000 2.093 225 L HA -0.212 4.132 4.340 0.007 0.000 0.208 225 L C 2.686 179.531 176.870 -0.042 0.000 1.085 225 L CA 0.924 55.729 54.840 -0.058 0.000 0.755 225 L CB -0.467 41.569 42.059 -0.037 0.000 0.904 225 L HN 0.187 nan 8.230 nan 0.000 0.435 226 M N -0.544 119.059 119.600 0.005 0.000 2.117 226 M HA -0.214 4.270 4.480 0.007 0.000 0.262 226 M C 2.140 178.439 176.300 -0.001 0.000 1.065 226 M CA 1.521 56.845 55.300 0.040 0.000 1.114 226 M CB -1.133 31.542 32.600 0.125 0.000 1.361 226 M HN 0.283 nan 8.290 nan 0.000 0.408 227 E N 0.173 120.364 120.200 -0.015 0.000 2.058 227 E HA -0.172 4.182 4.350 0.007 0.000 0.194 227 E C 1.994 178.561 176.600 -0.054 0.000 0.997 227 E CA 1.476 57.856 56.400 -0.033 0.000 0.801 227 E CB 0.100 29.775 29.700 -0.041 0.000 0.746 227 E HN 0.454 nan 8.360 nan 0.000 0.450 228 A N 0.977 123.755 122.820 -0.070 0.000 1.902 228 A HA -0.168 4.156 4.320 0.007 0.000 0.217 228 A C 2.142 179.656 177.584 -0.117 0.000 1.181 228 A CA 1.290 53.271 52.037 -0.093 0.000 0.623 228 A CB -0.593 18.346 19.000 -0.101 0.000 0.818 228 A HN 0.297 nan 8.150 nan 0.000 0.443 229 I N -0.624 119.862 120.570 -0.140 0.000 2.226 229 I HA -0.242 3.932 4.170 0.007 0.000 0.245 229 I C 2.544 178.630 176.117 -0.051 0.000 1.100 229 I CA 1.801 63.007 61.300 -0.156 0.000 1.374 229 I CB -0.320 37.600 38.000 -0.134 0.000 1.057 229 I HN 0.479 nan 8.210 nan 0.000 0.413 230 E N 1.556 121.733 120.200 -0.038 0.000 2.031 230 E HA -0.291 4.063 4.350 0.007 0.000 0.193 230 E C 2.050 178.612 176.600 -0.063 0.000 0.994 230 E CA 1.783 58.164 56.400 -0.031 0.000 0.800 230 E CB -0.170 29.516 29.700 -0.022 0.000 0.752 230 E HN 0.432 nan 8.360 nan 0.000 0.447 231 E N -0.549 119.610 120.200 -0.068 0.000 2.077 231 E HA -0.174 4.180 4.350 0.007 0.000 0.193 231 E C 1.874 178.418 176.600 -0.094 0.000 0.989 231 E CA 1.038 57.395 56.400 -0.071 0.000 0.800 231 E CB -0.293 29.369 29.700 -0.063 0.000 0.746 231 E HN 0.364 nan 8.360 nan 0.000 0.452 232 A N -0.065 122.689 122.820 -0.110 0.000 2.067 232 A HA 0.048 4.372 4.320 0.007 0.000 0.219 232 A C 1.842 179.201 177.584 -0.375 0.000 1.158 232 A CA 1.419 53.365 52.037 -0.151 0.000 0.661 232 A CB -0.488 18.480 19.000 -0.054 0.000 0.801 232 A HN 0.545 nan 8.150 nan 0.000 0.452 233 G N -2.471 106.115 108.800 -0.356 0.000 2.154 233 G HA2 -0.155 3.809 3.960 0.007 0.000 0.186 233 G HA3 -0.155 3.809 3.960 0.007 0.000 0.186 233 G C 0.151 174.826 174.900 -0.374 0.000 1.000 233 G CA 0.247 45.122 45.100 -0.374 0.000 0.664 233 G HN 0.646 nan 8.290 nan 0.000 0.513 234 H N 0.067 119.201 119.070 0.105 0.000 2.472 234 H HA 0.251 4.811 4.556 0.007 0.000 0.287 234 H C 1.271 176.716 175.328 0.195 0.000 1.112 234 H CA -0.185 55.978 56.048 0.191 0.000 1.021 234 H CB 0.192 30.192 29.762 0.395 0.000 1.635 234 H HN 0.541 nan 8.280 nan 0.000 0.559 235 R N 0.761 121.361 120.500 0.167 0.000 2.500 235 R HA -0.002 4.342 4.340 0.007 0.000 0.281 235 R C 1.003 177.392 176.300 0.149 0.000 0.953 235 R CA 1.481 57.658 56.100 0.130 0.000 1.108 235 R CB -0.023 30.316 30.300 0.065 0.000 0.901 235 R HN 0.676 nan 8.270 nan 0.000 0.410 236 G N 3.766 112.653 108.800 0.145 0.000 2.234 236 G HA2 -0.290 3.674 3.960 0.007 0.000 0.260 236 G HA3 -0.290 3.674 3.960 0.007 0.000 0.260 236 G C 0.730 175.710 174.900 0.133 0.000 0.987 236 G CA 0.470 45.641 45.100 0.118 0.000 0.625 236 G HN 0.624 nan 8.290 nan 0.000 0.532 237 K N -0.568 119.950 120.400 0.196 0.000 2.379 237 K HA 0.353 4.677 4.320 0.007 0.000 0.194 237 K C 0.293 176.875 176.600 -0.031 0.000 1.031 237 K CA 0.230 56.570 56.287 0.089 0.000 1.037 237 K CB 0.283 32.820 32.500 0.062 0.000 0.824 237 K HN 0.418 nan 8.250 nan 0.000 0.516 238 F N 0.243 120.238 119.950 0.075 0.000 2.522 238 F HA 0.477 5.008 4.527 0.007 0.000 0.324 238 F C 0.364 176.177 175.800 0.021 0.000 1.077 238 F CA -1.101 56.937 58.000 0.063 0.000 0.944 238 F CB 1.583 40.633 39.000 0.083 0.000 1.175 238 F HN -0.200 nan 8.300 nan 0.000 0.468 239 A N 2.767 125.677 122.820 0.150 0.000 2.313 239 A HA 0.894 5.218 4.320 0.007 0.000 0.323 239 A C -1.017 176.583 177.584 0.027 0.000 1.133 239 A CA -0.708 51.326 52.037 -0.005 0.000 0.847 239 A CB 0.986 19.827 19.000 -0.264 0.000 1.308 239 A HN 0.681 nan 8.150 nan 0.000 0.475 240 I N -0.152 120.389 120.570 -0.048 0.000 2.474 240 I HA 0.367 4.541 4.170 0.007 0.000 0.294 240 I C -0.902 175.142 176.117 -0.122 0.000 1.005 240 I CA -0.389 60.898 61.300 -0.022 0.000 1.113 240 I CB 1.804 39.818 38.000 0.024 0.000 1.289 240 I HN 0.498 nan 8.210 nan 0.000 0.436 241 C N 6.806 126.051 119.300 -0.091 0.000 2.417 241 C HA 0.673 5.137 4.460 0.007 0.000 0.324 241 C C -0.007 174.924 174.990 -0.099 0.000 1.240 241 C CA -0.744 58.199 59.018 -0.126 0.000 1.632 241 C CB 1.068 28.741 27.740 -0.112 0.000 2.241 241 C HN 0.604 nan 8.230 nan 0.000 0.499 242 M N 2.526 122.030 119.600 -0.161 0.000 2.528 242 M HA 0.387 4.871 4.480 0.007 0.000 0.321 242 M C -1.020 175.140 176.300 -0.234 0.000 1.153 242 M CA -0.134 55.024 55.300 -0.236 0.000 0.951 242 M CB 1.772 34.185 32.600 -0.311 0.000 1.705 242 M HN 0.601 nan 8.290 nan 0.000 0.451 243 D N 0.994 121.267 120.400 -0.212 0.000 2.453 243 D HA 0.329 4.973 4.640 0.007 0.000 0.238 243 D C 0.313 176.490 176.300 -0.205 0.000 1.088 243 D CA -0.384 53.510 54.000 -0.177 0.000 0.854 243 D CB 1.247 42.005 40.800 -0.070 0.000 1.076 243 D HN 0.593 nan 8.370 nan 0.000 0.533 244 C N 2.913 122.011 119.300 -0.337 0.000 2.450 244 C HA 0.226 4.690 4.460 0.007 0.000 0.279 244 C C 1.561 176.553 174.990 0.003 0.000 1.335 244 C CA 0.459 59.259 59.018 -0.364 0.000 1.749 244 C CB -1.240 26.000 27.740 -0.833 0.000 1.963 244 C HN 0.883 nan 8.230 nan 0.000 0.501 245 A N 0.457 123.243 122.820 -0.058 0.000 2.261 245 A HA -0.079 4.245 4.320 0.007 0.000 0.282 245 A C 1.348 178.970 177.584 0.063 0.000 1.403 245 A CA 0.914 52.950 52.037 -0.002 0.000 0.753 245 A CB -1.331 17.654 19.000 -0.025 0.000 1.125 245 A HN 1.020 nan 8.150 nan 0.000 0.358 246 A N -0.042 122.806 122.820 0.045 0.000 2.119 246 A HA 0.164 4.488 4.320 0.007 0.000 0.217 246 A C 2.316 179.976 177.584 0.127 0.000 1.153 246 A CA 1.798 53.904 52.037 0.114 0.000 0.692 246 A CB -0.468 18.540 19.000 0.013 0.000 0.799 246 A HN 1.195 nan 8.150 nan 0.000 0.458 247 S N 0.073 115.830 115.700 0.094 0.000 2.402 247 S HA -0.145 4.329 4.470 0.007 0.000 0.233 247 S C 1.705 176.389 174.600 0.140 0.000 1.030 247 S CA 1.409 59.678 58.200 0.114 0.000 1.003 247 S CB -0.237 63.013 63.200 0.083 0.000 0.813 247 S HN 0.604 nan 8.310 nan 0.000 0.477 248 E N 0.458 120.721 120.200 0.106 0.000 2.418 248 E HA -0.048 4.306 4.350 0.007 0.000 0.197 248 E C 2.094 178.748 176.600 0.089 0.000 1.026 248 E CA 1.150 57.602 56.400 0.086 0.000 0.862 248 E CB -0.403 29.330 29.700 0.055 0.000 0.799 248 E HN 0.774 nan 8.360 nan 0.000 0.518 249 T N -3.031 111.595 114.554 0.120 0.000 2.990 249 T HA 0.021 4.375 4.350 0.007 0.000 0.250 249 T C 0.898 175.680 174.700 0.136 0.000 1.041 249 T CA -0.400 61.759 62.100 0.098 0.000 1.010 249 T CB -0.176 68.743 68.868 0.086 0.000 1.003 249 T HN -0.020 nan 8.240 nan 0.000 0.499 276 E N 0.412 120.568 120.200 -0.073 0.000 2.085 276 E HA -0.188 4.166 4.350 0.007 0.000 0.194 276 E C 1.289 177.826 176.600 -0.105 0.000 0.994 276 E CA 1.984 58.350 56.400 -0.056 0.000 0.801 276 E CB -0.098 29.573 29.700 -0.047 0.000 0.743 276 E HN 0.294 nan 8.360 nan 0.000 0.453 277 T N -0.329 114.068 114.554 -0.262 0.000 2.699 277 T HA -0.197 4.157 4.350 0.007 0.000 0.268 277 T C 1.473 175.908 174.700 -0.441 0.000 1.036 277 T CA 1.331 63.194 62.100 -0.396 0.000 1.147 277 T CB -0.245 68.267 68.868 -0.593 0.000 0.862 277 T HN 0.185 nan 8.240 nan 0.000 0.446 278 Y N 0.584 120.694 120.300 -0.317 0.000 2.274 278 Y HA -0.028 4.526 4.550 0.007 0.000 0.290 278 Y C 2.948 178.808 175.900 -0.066 0.000 1.145 278 Y CA -0.183 57.757 58.100 -0.266 0.000 1.203 278 Y CB -1.211 37.079 38.460 -0.283 0.000 0.984 278 Y HN 0.355 nan 8.280 nan 0.000 0.533 279 C N -0.150 119.221 119.300 0.120 0.000 2.440 279 C HA -0.135 4.329 4.460 0.007 0.000 0.278 279 C C 2.769 177.875 174.990 0.194 0.000 1.295 279 C CA 1.092 60.190 59.018 0.134 0.000 1.738 279 C CB -0.841 26.950 27.740 0.084 0.000 1.987 279 C HN 0.538 nan 8.230 nan 0.000 0.492 280 K N -0.535 119.972 120.400 0.178 0.000 2.057 280 K HA -0.159 4.165 4.320 0.007 0.000 0.206 280 K C 1.857 178.755 176.600 0.498 0.000 1.050 280 K CA 1.550 58.002 56.287 0.276 0.000 0.935 280 K CB -0.219 32.423 32.500 0.237 0.000 0.715 280 K HN 0.495 nan 8.250 nan 0.000 0.439 281 W N 0.770 122.192 121.300 0.203 0.000 2.388 281 W HA 0.042 4.706 4.660 0.006 0.000 0.294 281 W C 2.386 179.063 176.519 0.264 0.000 1.212 281 W CA 0.973 58.476 57.345 0.264 0.000 1.271 281 W CB -0.892 28.676 29.460 0.181 0.000 1.126 281 W HN 0.258 nan 8.180 nan 0.000 0.535 282 A N -0.914 122.147 122.820 0.402 0.000 1.897 282 A HA -0.204 4.120 4.320 0.007 0.000 0.215 282 A C 2.049 179.760 177.584 0.211 0.000 1.181 282 A CA 1.752 53.938 52.037 0.248 0.000 0.620 282 A CB -1.266 17.834 19.000 0.166 0.000 0.821 282 A HN 0.416 nan 8.150 nan 0.000 0.443 283 H N 0.252 119.410 119.070 0.148 0.000 2.321 283 H HA -0.140 4.420 4.556 0.007 0.000 0.300 283 H C 0.985 176.348 175.328 0.059 0.000 1.087 283 H CA 2.004 58.108 56.048 0.093 0.000 1.319 283 H CB -0.111 29.703 29.762 0.085 0.000 1.379 283 H HN 0.369 nan 8.280 nan 0.000 0.501 284 D N -0.627 119.904 120.400 0.219 0.000 2.234 284 D HA 0.007 4.651 4.640 0.007 0.000 0.205 284 D C -0.066 176.009 176.300 -0.375 0.000 0.962 284 D CA 0.681 54.640 54.000 -0.069 0.000 0.855 284 D CB 0.033 40.813 40.800 -0.032 0.000 0.951 284 D HN 0.328 nan 8.370 nan 0.000 0.500 285 Y N -0.933 119.381 120.300 0.023 0.000 2.598 285 Y HA 0.358 4.912 4.550 0.007 0.000 0.340 285 Y C -1.968 173.929 175.900 -0.006 0.000 1.038 285 Y CA -2.576 55.522 58.100 -0.003 0.000 1.100 285 Y CB 1.670 40.122 38.460 -0.014 0.000 1.281 285 Y HN -0.274 nan 8.280 nan 0.000 0.488 286 P HA 0.179 nan 4.420 nan 0.000 0.225 286 P C -0.721 176.593 177.300 0.023 0.000 1.813 286 P CA 0.224 63.357 63.100 0.056 0.000 1.013 286 P CB -0.523 31.203 31.700 0.044 0.000 1.961 287 I N 2.314 122.913 120.570 0.047 0.000 2.337 287 I HA -0.036 4.138 4.170 0.007 0.000 0.291 287 I C 1.705 177.757 176.117 -0.107 0.000 1.046 287 I CA 0.064 61.349 61.300 -0.024 0.000 1.324 287 I CB 1.397 39.422 38.000 0.042 0.000 1.409 287 I HN 0.053 nan 8.210 nan 0.000 0.494 288 V N 1.897 121.650 119.914 -0.269 0.000 3.660 288 V HA 0.375 4.499 4.120 0.007 0.000 0.276 288 V C 0.584 176.548 176.094 -0.217 0.000 1.317 288 V CA 0.130 62.208 62.300 -0.370 0.000 1.097 288 V CB 0.030 31.205 31.823 -1.080 0.000 0.863 288 V HN 0.629 nan 8.190 nan 0.000 0.438 289 S N -0.138 115.441 115.700 -0.203 0.000 2.563 289 S HA 0.755 5.229 4.470 0.007 0.000 0.279 289 S C -1.328 173.169 174.600 -0.172 0.000 1.155 289 S CA -0.502 57.625 58.200 -0.121 0.000 0.928 289 S CB 1.512 64.671 63.200 -0.069 0.000 1.107 289 S HN 0.348 nan 8.310 nan 0.000 0.462 290 I N 3.349 123.794 120.570 -0.208 0.000 2.500 290 I HA 0.410 4.584 4.170 0.007 0.000 0.286 290 I C -0.237 175.702 176.117 -0.297 0.000 1.063 290 I CA -0.466 60.637 61.300 -0.327 0.000 1.062 290 I CB 1.914 39.600 38.000 -0.523 0.000 1.223 290 I HN 0.590 nan 8.210 nan 0.000 0.435 291 E N 5.874 125.921 120.200 -0.255 0.000 2.231 291 E HA 0.147 4.501 4.350 0.007 0.000 0.277 291 E C -0.683 175.801 176.600 -0.194 0.000 0.999 291 E CA -0.476 55.827 56.400 -0.161 0.000 0.827 291 E CB 0.865 30.504 29.700 -0.102 0.000 1.101 291 E HN 0.496 nan 8.360 nan 0.000 0.393 292 D N 4.591 124.963 120.400 -0.046 0.000 2.810 292 D HA -0.150 4.494 4.640 0.007 0.000 0.224 292 D C -1.766 174.326 176.300 -0.347 0.000 1.222 292 D CA 0.312 54.320 54.000 0.012 0.000 0.698 292 D CB -0.370 40.463 40.800 0.055 0.000 0.961 292 D HN 0.474 nan 8.370 nan 0.000 0.403 293 P HA -0.132 nan 4.420 nan 0.000 0.226 293 P C 0.120 176.886 177.300 -0.890 0.000 1.153 293 P CA 1.200 63.712 63.100 -0.980 0.000 0.777 293 P CB 0.307 31.250 31.700 -1.262 0.000 0.794 294 Y N -1.099 118.794 120.300 -0.678 0.000 2.665 294 Y HA 0.396 4.950 4.550 0.006 0.000 0.336 294 Y C 0.428 176.245 175.900 -0.138 0.000 1.085 294 Y CA -1.320 56.551 58.100 -0.383 0.000 1.096 294 Y CB 0.111 38.301 38.460 -0.449 0.000 1.301 294 Y HN -0.330 nan 8.280 nan 0.000 0.493 295 D N 0.582 120.989 120.400 0.011 0.000 2.449 295 D HA -0.016 4.628 4.640 0.007 0.000 0.236 295 D C 0.950 177.261 176.300 0.019 0.000 1.149 295 D CA 0.258 54.189 54.000 -0.115 0.000 0.878 295 D CB 0.881 41.277 40.800 -0.673 0.000 1.198 295 D HN 0.601 nan 8.370 nan 0.000 0.446 296 Q N 1.384 121.178 119.800 -0.009 0.000 2.368 296 Q HA -0.169 4.175 4.340 0.007 0.000 0.210 296 Q C -0.012 175.867 176.000 -0.202 0.000 0.982 296 Q CA 1.202 56.954 55.803 -0.086 0.000 0.884 296 Q CB 0.124 28.841 28.738 -0.034 0.000 0.933 296 Q HN 0.461 nan 8.270 nan 0.000 0.460 297 D N 0.353 120.685 120.400 -0.112 0.000 2.431 297 D HA 0.024 4.668 4.640 0.007 0.000 0.213 297 D C -0.377 175.929 176.300 0.010 0.000 1.130 297 D CA 0.063 54.048 54.000 -0.026 0.000 0.834 297 D CB 0.302 41.156 40.800 0.090 0.000 0.985 297 D HN 0.158 nan 8.370 nan 0.000 0.504 298 D N 0.219 120.579 120.400 -0.067 0.000 2.896 298 D HA 0.040 4.684 4.640 0.007 0.000 0.240 298 D C 0.962 177.301 176.300 0.065 0.000 1.193 298 D CA -0.449 53.535 54.000 -0.027 0.000 0.983 298 D CB -0.506 40.214 40.800 -0.134 0.000 1.074 298 D HN -0.057 nan 8.370 nan 0.000 0.496 299 F N 1.186 121.152 119.950 0.026 0.000 2.161 299 F HA -0.192 4.338 4.527 0.006 0.000 0.300 299 F C 2.507 178.323 175.800 0.026 0.000 1.089 299 F CA 1.331 59.343 58.000 0.020 0.000 1.282 299 F CB -0.181 38.798 39.000 -0.035 0.000 1.010 299 F HN 0.358 nan 8.300 nan 0.000 0.485 300 A N -0.149 122.761 122.820 0.150 0.000 1.972 300 A HA -0.039 4.285 4.320 0.007 0.000 0.219 300 A C 2.508 180.037 177.584 -0.091 0.000 1.169 300 A CA 1.731 53.789 52.037 0.036 0.000 0.635 300 A CB -1.473 17.534 19.000 0.011 0.000 0.810 300 A HN 0.409 nan 8.150 nan 0.000 0.446 301 G N -1.625 107.021 108.800 -0.256 0.000 2.396 301 G HA2 -0.036 3.928 3.960 0.007 0.000 0.214 301 G HA3 -0.036 3.928 3.960 0.007 0.000 0.214 301 G C 1.348 175.873 174.900 -0.625 0.000 1.166 301 G CA 0.744 45.380 45.100 -0.772 0.000 0.793 301 G HN 0.372 nan 8.290 nan 0.000 0.533 302 F N 2.015 121.774 119.950 -0.318 0.000 2.087 302 F HA -0.138 4.393 4.527 0.007 0.000 0.299 302 F C 3.074 178.845 175.800 -0.048 0.000 1.100 302 F CA 1.551 59.510 58.000 -0.069 0.000 1.226 302 F CB -0.218 38.711 39.000 -0.118 0.000 0.983 302 F HN 0.240 nan 8.300 nan 0.000 0.479 303 A N -0.100 122.811 122.820 0.152 0.000 1.902 303 A HA -0.080 4.244 4.320 0.007 0.000 0.217 303 A C 2.534 180.149 177.584 0.053 0.000 1.181 303 A CA 1.757 53.858 52.037 0.106 0.000 0.623 303 A CB -1.652 17.408 19.000 0.100 0.000 0.818 303 A HN 0.431 nan 8.150 nan 0.000 0.443 304 G N -0.321 108.484 108.800 0.007 0.000 2.440 304 G HA2 -0.229 3.735 3.960 0.007 0.000 0.218 304 G HA3 -0.229 3.735 3.960 0.007 0.000 0.218 304 G C 1.583 176.507 174.900 0.041 0.000 1.154 304 G CA 1.067 46.170 45.100 0.006 0.000 0.767 304 G HN 0.499 nan 8.290 nan 0.000 0.552 305 I N 0.501 121.113 120.570 0.070 0.000 2.439 305 I HA -0.101 4.073 4.170 0.007 0.000 0.251 305 I C 2.696 178.828 176.117 0.025 0.000 1.139 305 I CA 1.266 62.618 61.300 0.086 0.000 1.438 305 I CB -0.051 38.039 38.000 0.151 0.000 1.085 305 I HN 0.118 nan 8.210 nan 0.000 0.427 306 T N 0.343 114.912 114.554 0.025 0.000 2.720 306 T HA -0.227 4.127 4.350 0.007 0.000 0.268 306 T C 1.682 176.390 174.700 0.014 0.000 1.037 306 T CA 1.760 63.863 62.100 0.005 0.000 1.144 306 T CB -0.150 68.724 68.868 0.010 0.000 0.864 306 T HN 0.330 nan 8.240 nan 0.000 0.444 307 E N 1.278 121.496 120.200 0.029 0.000 2.072 307 E HA 0.093 4.447 4.350 0.007 0.000 0.190 307 E C 2.227 178.847 176.600 0.034 0.000 0.982 307 E CA 1.171 57.590 56.400 0.032 0.000 0.803 307 E CB -0.562 29.158 29.700 0.034 0.000 0.755 307 E HN 0.400 nan 8.360 nan 0.000 0.453 308 A N 0.203 123.045 122.820 0.037 0.000 1.933 308 A HA -0.066 4.258 4.320 0.007 0.000 0.218 308 A C 1.915 179.526 177.584 0.045 0.000 1.175 308 A CA 1.321 53.384 52.037 0.044 0.000 0.628 308 A CB -0.359 18.673 19.000 0.054 0.000 0.814 308 A HN 0.320 nan 8.150 nan 0.000 0.444 309 L N -0.941 120.303 121.223 0.036 0.000 2.769 309 L HA 0.169 4.513 4.340 0.007 0.000 0.240 309 L C 0.581 177.474 176.870 0.038 0.000 1.163 309 L CA -0.301 54.560 54.840 0.037 0.000 0.962 309 L CB -0.027 42.042 42.059 0.018 0.000 1.258 309 L HN 0.195 nan 8.230 nan 0.000 0.513 310 K N 1.446 121.868 120.400 0.036 0.000 2.437 310 K HA 0.110 4.434 4.320 0.007 0.000 0.277 310 K C 1.166 177.798 176.600 0.054 0.000 1.073 310 K CA 1.065 57.375 56.287 0.039 0.000 1.105 310 K CB 0.153 32.674 32.500 0.035 0.000 0.881 310 K HN 0.349 nan 8.250 nan 0.000 0.475 311 G N 3.565 112.407 108.800 0.070 0.000 2.213 311 G HA2 -0.234 3.730 3.960 0.007 0.000 0.236 311 G HA3 -0.234 3.730 3.960 0.007 0.000 0.236 311 G C 0.794 175.758 174.900 0.107 0.000 0.991 311 G CA 0.232 45.384 45.100 0.086 0.000 0.629 311 G HN 0.616 nan 8.290 nan 0.000 0.517 312 K N -0.428 120.030 120.400 0.097 0.000 2.266 312 K HA 0.204 4.528 4.320 0.007 0.000 0.209 312 K C 0.311 176.972 176.600 0.101 0.000 1.065 312 K CA 1.229 57.574 56.287 0.096 0.000 0.946 312 K CB 0.290 32.833 32.500 0.073 0.000 1.069 312 K HN 0.291 nan 8.250 nan 0.000 0.472 313 T N 3.315 117.912 114.554 0.072 0.000 2.847 313 T HA 0.181 4.535 4.350 0.007 0.000 0.291 313 T C -0.427 174.293 174.700 0.033 0.000 0.998 313 T CA -0.710 61.413 62.100 0.039 0.000 0.967 313 T CB 1.839 70.698 68.868 -0.016 0.000 0.954 313 T HN 0.140 nan 8.240 nan 0.000 0.441 314 Q N 3.134 122.979 119.800 0.076 0.000 2.368 314 Q HA 0.510 4.854 4.340 0.007 0.000 0.237 314 Q C -0.795 175.162 176.000 -0.071 0.000 0.987 314 Q CA -0.575 55.238 55.803 0.018 0.000 0.896 314 Q CB 0.714 29.489 28.738 0.063 0.000 1.241 314 Q HN 0.393 nan 8.270 nan 0.000 0.485 315 I N 2.736 123.231 120.570 -0.125 0.000 2.410 315 I HA 0.275 4.450 4.170 0.007 0.000 0.286 315 I C -0.762 175.267 176.117 -0.147 0.000 1.009 315 I CA -0.854 60.362 61.300 -0.140 0.000 1.111 315 I CB 1.556 39.494 38.000 -0.104 0.000 1.262 315 I HN 0.549 nan 8.210 nan 0.000 0.443 316 V N 5.224 125.074 119.914 -0.106 0.000 2.394 316 V HA 0.568 4.692 4.120 0.007 0.000 0.282 316 V C 0.842 176.918 176.094 -0.030 0.000 1.031 316 V CA -0.657 61.583 62.300 -0.100 0.000 0.881 316 V CB 1.520 33.295 31.823 -0.080 0.000 0.982 316 V HN 0.888 nan 8.190 nan 0.000 0.451 317 G N 2.113 110.858 108.800 -0.091 0.000 2.339 317 G HA2 0.435 4.399 3.960 0.007 0.000 0.287 317 G HA3 0.435 4.399 3.960 0.007 0.000 0.287 317 G C -0.097 174.774 174.900 -0.049 0.000 1.163 317 G CA 0.007 45.038 45.100 -0.115 0.000 0.872 317 G HN 0.803 nan 8.290 nan 0.000 0.464 318 D N 0.702 121.079 120.400 -0.040 0.000 3.106 318 D HA -0.016 4.628 4.640 0.007 0.000 0.216 318 D C 1.441 177.730 176.300 -0.019 0.000 1.540 318 D CA 0.087 54.081 54.000 -0.009 0.000 1.389 318 D CB 0.099 40.907 40.800 0.013 0.000 1.080 318 D HN 0.171 nan 8.370 nan 0.000 0.270 319 D N 0.450 120.846 120.400 -0.007 0.000 2.221 319 D HA -0.107 4.537 4.640 0.007 0.000 0.204 319 D C 2.073 178.315 176.300 -0.097 0.000 0.982 319 D CA 0.443 54.437 54.000 -0.010 0.000 0.857 319 D CB -0.135 40.678 40.800 0.022 0.000 0.934 319 D HN 0.203 nan 8.370 nan 0.000 0.475 320 L N 0.705 121.801 121.223 -0.212 0.000 1.994 320 L HA -0.160 4.184 4.340 0.007 0.000 0.208 320 L C 2.188 178.852 176.870 -0.344 0.000 1.071 320 L CA 2.290 56.842 54.840 -0.481 0.000 0.745 320 L CB -0.857 40.613 42.059 -0.982 0.000 0.892 320 L HN 0.135 nan 8.230 nan 0.000 0.431 321 T N -4.343 110.089 114.554 -0.203 0.000 3.034 321 T HA 0.122 4.476 4.350 0.007 0.000 0.248 321 T C 0.979 175.649 174.700 -0.050 0.000 1.040 321 T CA 0.534 62.575 62.100 -0.097 0.000 1.107 321 T CB -0.561 68.312 68.868 0.008 0.000 0.932 321 T HN 0.458 nan 8.240 nan 0.000 0.474 322 V N 1.029 120.928 119.914 -0.024 0.000 4.766 322 V HA -0.282 3.842 4.120 0.007 0.000 0.260 322 V C 0.691 176.806 176.094 0.035 0.000 0.542 322 V CA 0.797 63.111 62.300 0.024 0.000 0.766 322 V CB -3.687 28.177 31.823 0.068 0.000 0.697 322 V HN 0.756 nan 8.190 nan 0.000 1.171 323 T N -1.527 113.043 114.554 0.027 0.000 4.093 323 T HA -0.308 4.046 4.350 0.007 0.000 0.334 323 T C 0.394 175.106 174.700 0.021 0.000 0.773 323 T CA 1.562 63.678 62.100 0.026 0.000 1.900 323 T CB -1.555 67.331 68.868 0.029 0.000 1.911 323 T HN 1.254 nan 8.240 nan 0.000 0.844 324 N N 0.598 119.309 118.700 0.018 0.000 2.455 324 N HA 0.199 4.943 4.740 0.007 0.000 0.280 324 N C 1.151 176.658 175.510 -0.005 0.000 1.055 324 N CA 0.103 53.167 53.050 0.024 0.000 0.961 324 N CB 1.454 39.972 38.487 0.052 0.000 1.121 324 N HN 0.148 nan 8.380 nan 0.000 0.476 325 T N 2.317 116.869 114.554 -0.004 0.000 2.746 325 T HA -0.076 4.278 4.350 0.007 0.000 0.267 325 T C 1.234 175.910 174.700 -0.041 0.000 1.039 325 T CA 1.069 63.151 62.100 -0.030 0.000 1.142 325 T CB 0.105 68.958 68.868 -0.025 0.000 0.866 325 T HN 0.531 nan 8.240 nan 0.000 0.444 326 E N 0.732 120.919 120.200 -0.021 0.000 2.158 326 E HA 0.048 4.402 4.350 0.007 0.000 0.191 326 E C 2.526 179.096 176.600 -0.050 0.000 0.982 326 E CA 0.401 56.782 56.400 -0.031 0.000 0.823 326 E CB -0.063 29.635 29.700 -0.003 0.000 0.766 326 E HN 0.278 nan 8.360 nan 0.000 0.468 327 R N 0.517 120.982 120.500 -0.059 0.000 2.075 327 R HA 0.002 4.346 4.340 0.007 0.000 0.232 327 R C 2.487 178.794 176.300 0.012 0.000 1.126 327 R CA 0.604 56.668 56.100 -0.060 0.000 0.963 327 R CB -0.710 29.501 30.300 -0.149 0.000 0.858 327 R HN 0.264 nan 8.270 nan 0.000 0.435 328 I N 0.869 121.424 120.570 -0.025 0.000 2.179 328 I HA -0.283 3.891 4.170 0.007 0.000 0.242 328 I C 2.298 178.346 176.117 -0.114 0.000 1.088 328 I CA 1.416 62.679 61.300 -0.062 0.000 1.357 328 I CB -0.284 37.635 38.000 -0.136 0.000 1.051 328 I HN 0.076 nan 8.210 nan 0.000 0.409 329 K N 0.395 120.729 120.400 -0.111 0.000 2.063 329 K HA -0.170 4.154 4.320 0.007 0.000 0.208 329 K C 2.164 178.716 176.600 -0.079 0.000 1.048 329 K CA 1.599 57.818 56.287 -0.113 0.000 0.928 329 K CB -0.126 32.318 32.500 -0.095 0.000 0.713 329 K HN 0.213 nan 8.250 nan 0.000 0.442 330 M N -0.288 119.273 119.600 -0.065 0.000 2.065 330 M HA -0.220 4.264 4.480 0.007 0.000 0.259 330 M C 2.340 178.651 176.300 0.018 0.000 1.071 330 M CA 1.921 57.156 55.300 -0.108 0.000 1.109 330 M CB -0.367 32.101 32.600 -0.220 0.000 1.313 330 M HN 0.261 nan 8.290 nan 0.000 0.408 331 A N 0.407 123.358 122.820 0.220 0.000 1.908 331 A HA -0.170 4.154 4.320 0.007 0.000 0.218 331 A C 2.038 179.849 177.584 0.379 0.000 1.181 331 A CA 1.660 53.930 52.037 0.389 0.000 0.627 331 A CB -1.026 18.243 19.000 0.449 0.000 0.818 331 A HN 0.492 nan 8.150 nan 0.000 0.445 332 I N -0.739 119.960 120.570 0.215 0.000 2.179 332 I HA -0.262 3.912 4.170 0.007 0.000 0.242 332 I C 2.619 178.803 176.117 0.110 0.000 1.088 332 I CA 1.789 63.169 61.300 0.134 0.000 1.357 332 I CB -0.370 37.499 38.000 -0.219 0.000 1.051 332 I HN 0.500 nan 8.210 nan 0.000 0.409 333 E N 1.531 121.750 120.200 0.032 0.000 2.085 333 E HA -0.237 4.118 4.350 0.007 0.000 0.194 333 E C 1.639 178.256 176.600 0.029 0.000 0.994 333 E CA 1.287 57.691 56.400 0.006 0.000 0.801 333 E CB 0.127 29.801 29.700 -0.043 0.000 0.743 333 E HN 0.450 nan 8.360 nan 0.000 0.453 334 K N 0.177 120.608 120.400 0.053 0.000 2.387 334 K HA 0.072 4.396 4.320 0.007 0.000 0.198 334 K C -0.084 176.590 176.600 0.123 0.000 1.022 334 K CA -0.043 56.282 56.287 0.063 0.000 1.128 334 K CB 0.395 32.914 32.500 0.032 0.000 0.853 334 K HN 0.035 nan 8.250 nan 0.000 0.523 335 K N -0.230 120.267 120.400 0.161 0.000 3.071 335 K HA -0.249 4.075 4.320 0.007 0.000 0.262 335 K C 0.778 177.471 176.600 0.155 0.000 0.977 335 K CA 0.384 56.778 56.287 0.177 0.000 0.721 335 K CB -1.595 30.979 32.500 0.123 0.000 1.293 335 K HN 0.333 nan 8.250 nan 0.000 0.475 336 A N -0.244 122.697 122.820 0.202 0.000 2.015 336 A HA -0.050 4.275 4.320 0.007 0.000 0.219 336 A C 1.203 178.845 177.584 0.096 0.000 1.163 336 A CA 1.362 53.507 52.037 0.180 0.000 0.646 336 A CB -0.258 18.876 19.000 0.223 0.000 0.806 336 A HN 0.820 nan 8.150 nan 0.000 0.448 337 C N -3.617 115.643 119.300 -0.065 0.000 3.336 337 C HA 0.735 5.199 4.460 0.007 0.000 0.339 337 C C -0.323 174.171 174.990 -0.826 0.000 1.468 337 C CA -0.252 58.576 59.018 -0.316 0.000 1.287 337 C CB 1.307 28.841 27.740 -0.344 0.000 1.682 337 C HN 0.478 nan 8.230 nan 0.000 0.451 338 N N -0.234 117.891 118.700 -0.958 0.000 2.167 338 N HA 0.318 5.062 4.740 0.007 0.000 0.234 338 N C -0.566 174.331 175.510 -1.022 0.000 1.312 338 N CA 0.224 52.541 53.050 -1.221 0.000 0.861 338 N CB 0.609 38.823 38.487 -0.455 0.000 1.217 338 N HN 0.891 nan 8.380 nan 0.000 0.504 339 S N 0.411 115.562 115.700 -0.914 0.000 2.575 339 S HA 0.578 5.052 4.470 0.007 0.000 0.278 339 S C -1.865 172.617 174.600 -0.196 0.000 1.139 339 S CA -0.766 57.221 58.200 -0.355 0.000 0.954 339 S CB 0.748 63.815 63.200 -0.223 0.000 1.054 339 S HN 0.243 nan 8.310 nan 0.000 0.483 340 L N 5.120 126.444 121.223 0.167 0.000 2.272 340 L HA 0.661 5.005 4.340 0.007 0.000 0.289 340 L C -0.889 176.031 176.870 0.085 0.000 1.032 340 L CA -0.518 54.465 54.840 0.238 0.000 0.810 340 L CB 1.106 43.375 42.059 0.350 0.000 1.205 340 L HN 0.723 nan 8.230 nan 0.000 0.422 341 L N 5.884 127.137 121.223 0.050 0.000 2.361 341 L HA 0.329 4.673 4.340 0.007 0.000 0.278 341 L C -0.618 176.278 176.870 0.043 0.000 1.113 341 L CA 0.460 55.318 54.840 0.029 0.000 0.849 341 L CB 0.688 42.758 42.059 0.020 0.000 1.155 341 L HN 0.656 nan 8.230 nan 0.000 0.452 342 L N 6.224 127.468 121.223 0.036 0.000 2.277 342 L HA 0.417 4.761 4.340 0.007 0.000 0.284 342 L C -0.661 176.234 176.870 0.042 0.000 1.028 342 L CA -0.513 54.350 54.840 0.039 0.000 0.835 342 L CB 0.246 42.326 42.059 0.036 0.000 1.215 342 L HN 0.629 nan 8.230 nan 0.000 0.425 343 K N 6.260 126.686 120.400 0.043 0.000 2.334 343 K HA 0.227 4.551 4.320 0.007 0.000 0.265 343 K C 1.254 177.873 176.600 0.032 0.000 1.039 343 K CA -0.350 55.965 56.287 0.047 0.000 0.920 343 K CB 1.609 34.140 32.500 0.051 0.000 1.160 343 K HN 0.669 nan 8.250 nan 0.000 0.451 344 I N 0.626 121.213 120.570 0.028 0.000 2.248 344 I HA -0.358 3.816 4.170 0.007 0.000 0.248 344 I C 1.766 177.876 176.117 -0.012 0.000 1.107 344 I CA 1.612 62.913 61.300 0.003 0.000 1.373 344 I CB -0.314 37.676 38.000 -0.017 0.000 1.055 344 I HN 0.613 nan 8.210 nan 0.000 0.418 345 N N 1.297 119.994 118.700 -0.006 0.000 2.457 345 N HA -0.208 4.536 4.740 0.007 0.000 0.180 345 N C 1.748 177.258 175.510 0.000 0.000 1.050 345 N CA 0.968 54.011 53.050 -0.012 0.000 0.906 345 N CB -0.323 38.157 38.487 -0.012 0.000 0.968 345 N HN 0.631 nan 8.380 nan 0.000 0.445 346 Q N -0.298 119.510 119.800 0.013 0.000 2.230 346 Q HA 0.006 4.350 4.340 0.007 0.000 0.202 346 Q C 1.477 177.490 176.000 0.021 0.000 0.963 346 Q CA 0.841 56.658 55.803 0.023 0.000 0.866 346 Q CB 0.156 28.914 28.738 0.034 0.000 0.931 346 Q HN 0.377 nan 8.270 nan 0.000 0.452 347 I N -2.148 118.429 120.570 0.011 0.000 3.194 347 I HA 0.187 4.361 4.170 0.007 0.000 0.271 347 I C 1.216 177.331 176.117 -0.003 0.000 1.150 347 I CA 1.587 62.891 61.300 0.007 0.000 1.440 347 I CB 0.661 38.664 38.000 0.005 0.000 1.276 347 I HN 0.200 nan 8.210 nan 0.000 0.457 348 G N 0.376 109.168 108.800 -0.014 0.000 2.176 348 G HA2 -0.203 3.761 3.960 0.007 0.000 0.232 348 G HA3 -0.203 3.761 3.960 0.007 0.000 0.232 348 G C 0.502 175.382 174.900 -0.033 0.000 0.986 348 G CA 0.441 45.526 45.100 -0.026 0.000 0.643 348 G HN 0.777 nan 8.290 nan 0.000 0.522 349 T N -1.915 112.623 114.554 -0.027 0.000 2.907 349 T HA 0.730 5.084 4.350 0.007 0.000 0.292 349 T C 1.326 176.011 174.700 -0.024 0.000 1.043 349 T CA -0.483 61.600 62.100 -0.029 0.000 1.003 349 T CB 1.731 70.589 68.868 -0.016 0.000 1.084 349 T HN 0.061 nan 8.240 nan 0.000 0.483 350 I N 1.150 121.706 120.570 -0.022 0.000 2.315 350 I HA -0.087 4.087 4.170 0.007 0.000 0.248 350 I C 2.594 178.722 176.117 0.017 0.000 1.117 350 I CA 1.028 62.335 61.300 0.012 0.000 1.404 350 I CB -1.726 36.308 38.000 0.057 0.000 1.071 350 I HN 0.701 nan 8.210 nan 0.000 0.419 351 S N 0.559 116.263 115.700 0.007 0.000 2.382 351 S HA -0.179 4.295 4.470 0.007 0.000 0.228 351 S C 1.876 176.470 174.600 -0.010 0.000 1.027 351 S CA 1.209 59.406 58.200 -0.003 0.000 0.991 351 S CB -0.170 63.026 63.200 -0.006 0.000 0.823 351 S HN 0.503 nan 8.310 nan 0.000 0.469 352 E N 1.069 121.263 120.200 -0.010 0.000 2.106 352 E HA -0.048 4.306 4.350 0.007 0.000 0.192 352 E C 2.359 178.952 176.600 -0.012 0.000 0.984 352 E CA 0.881 57.273 56.400 -0.013 0.000 0.806 352 E CB -0.219 29.474 29.700 -0.011 0.000 0.750 352 E HN 0.499 nan 8.360 nan 0.000 0.458 353 A N 1.242 124.060 122.820 -0.002 0.000 1.877 353 A HA -0.178 4.146 4.320 0.007 0.000 0.216 353 A C 2.172 179.758 177.584 0.004 0.000 1.186 353 A CA 1.088 53.129 52.037 0.006 0.000 0.620 353 A CB -0.609 18.403 19.000 0.020 0.000 0.822 353 A HN 0.134 nan 8.150 nan 0.000 0.443 354 I N -0.174 120.399 120.570 0.005 0.000 2.163 354 I HA -0.316 3.858 4.170 0.007 0.000 0.243 354 I C 3.002 179.104 176.117 -0.024 0.000 1.085 354 I CA 1.124 62.421 61.300 -0.006 0.000 1.347 354 I CB -0.397 37.597 38.000 -0.010 0.000 1.044 354 I HN 0.373 nan 8.210 nan 0.000 0.408 355 A N -0.050 122.753 122.820 -0.029 0.000 1.908 355 A HA -0.230 4.094 4.320 0.007 0.000 0.218 355 A C 2.485 180.036 177.584 -0.056 0.000 1.181 355 A CA 2.384 54.395 52.037 -0.042 0.000 0.627 355 A CB -0.771 18.205 19.000 -0.040 0.000 0.818 355 A HN 0.394 nan 8.150 nan 0.000 0.445 356 S N -0.728 114.943 115.700 -0.050 0.000 2.368 356 S HA -0.126 4.348 4.470 0.007 0.000 0.224 356 S C 2.347 176.906 174.600 -0.069 0.000 1.029 356 S CA 1.345 59.504 58.200 -0.068 0.000 0.988 356 S CB -0.333 62.840 63.200 -0.045 0.000 0.838 356 S HN 0.739 nan 8.310 nan 0.000 0.462 357 S N 1.398 117.078 115.700 -0.034 0.000 2.353 357 S HA -0.172 4.302 4.470 0.007 0.000 0.222 357 S C 1.811 176.389 174.600 -0.038 0.000 1.035 357 S CA 1.475 59.664 58.200 -0.019 0.000 1.025 357 S CB -0.258 62.941 63.200 -0.002 0.000 0.902 357 S HN 0.450 nan 8.310 nan 0.000 0.440 358 K N 0.321 120.693 120.400 -0.047 0.000 2.026 358 K HA -0.085 4.239 4.320 0.007 0.000 0.208 358 K C 2.141 178.693 176.600 -0.081 0.000 1.048 358 K CA 1.500 57.755 56.287 -0.054 0.000 0.929 358 K CB -0.475 31.994 32.500 -0.052 0.000 0.713 358 K HN 0.352 nan 8.250 nan 0.000 0.439 359 L N 1.238 122.394 121.223 -0.111 0.000 1.989 359 L HA -0.236 4.108 4.340 0.007 0.000 0.211 359 L C 2.126 178.851 176.870 -0.242 0.000 1.071 359 L CA 1.811 56.554 54.840 -0.162 0.000 0.749 359 L CB -0.641 41.312 42.059 -0.177 0.000 0.890 359 L HN 0.226 nan 8.230 nan 0.000 0.431 360 C N -0.386 118.740 119.300 -0.289 0.000 2.413 360 C HA -0.212 4.252 4.460 0.007 0.000 0.277 360 C C 2.774 177.677 174.990 -0.144 0.000 1.228 360 C CA 1.431 60.199 59.018 -0.418 0.000 1.731 360 C CB -0.925 26.668 27.740 -0.245 0.000 2.042 360 C HN 0.621 nan 8.230 nan 0.000 0.468 361 M N 0.338 119.922 119.600 -0.028 0.000 2.149 361 M HA -0.204 4.280 4.480 0.007 0.000 0.261 361 M C 2.070 178.370 176.300 -0.001 0.000 1.064 361 M CA 1.754 57.071 55.300 0.028 0.000 1.102 361 M CB -0.618 31.992 32.600 0.016 0.000 1.369 361 M HN 0.485 nan 8.290 nan 0.000 0.408 362 E N 0.276 120.446 120.200 -0.050 0.000 2.204 362 E HA -0.158 4.196 4.350 0.007 0.000 0.195 362 E C 0.642 177.216 176.600 -0.044 0.000 0.990 362 E CA 0.947 57.318 56.400 -0.049 0.000 0.821 362 E CB -0.218 29.441 29.700 -0.068 0.000 0.750 362 E HN 0.558 nan 8.360 nan 0.000 0.477 363 N N -0.850 117.801 118.700 -0.081 0.000 2.295 363 N HA 0.146 4.890 4.740 0.007 0.000 0.221 363 N C 0.335 175.922 175.510 0.128 0.000 1.129 363 N CA 0.516 53.543 53.050 -0.039 0.000 0.836 363 N CB 1.390 39.782 38.487 -0.158 0.000 1.040 363 N HN 0.202 nan 8.380 nan 0.000 0.494 364 G N -0.961 107.925 108.800 0.144 0.000 2.175 364 G HA2 -0.242 3.722 3.960 0.007 0.000 0.244 364 G HA3 -0.242 3.722 3.960 0.007 0.000 0.244 364 G C -0.347 174.736 174.900 0.307 0.000 0.982 364 G CA -0.540 44.679 45.100 0.198 0.000 0.641 364 G HN 0.185 nan 8.290 nan 0.000 0.527 365 W N 2.248 123.554 121.300 0.010 0.000 2.184 365 W HA 0.637 5.301 4.660 0.007 0.000 0.338 365 W C 1.182 177.713 176.519 0.020 0.000 1.257 365 W CA -0.267 57.085 57.345 0.012 0.000 1.243 365 W CB 0.795 30.253 29.460 -0.004 0.000 1.122 365 W HN 0.523 nan 8.180 nan 0.000 0.585 366 S N 0.510 116.329 115.700 0.199 0.000 2.652 366 S HA 0.770 5.244 4.470 0.007 0.000 0.270 366 S C -0.889 173.763 174.600 0.087 0.000 1.243 366 S CA -0.907 57.353 58.200 0.101 0.000 0.999 366 S CB 1.460 64.581 63.200 -0.131 0.000 0.973 366 S HN 0.210 nan 8.310 nan 0.000 0.544 367 V N 2.218 122.143 119.914 0.019 0.000 2.483 367 V HA 0.438 4.562 4.120 0.007 0.000 0.297 367 V C -0.480 175.578 176.094 -0.060 0.000 1.027 367 V CA -0.555 61.758 62.300 0.020 0.000 0.855 367 V CB 1.521 33.368 31.823 0.040 0.000 0.995 367 V HN 1.003 nan 8.190 nan 0.000 0.424 368 M N 5.696 125.262 119.600 -0.057 0.000 2.047 368 M HA 0.491 4.975 4.480 0.007 0.000 0.342 368 M C -0.912 175.364 176.300 -0.040 0.000 1.058 368 M CA -0.461 54.793 55.300 -0.077 0.000 0.991 368 M CB 1.143 33.696 32.600 -0.078 0.000 1.474 368 M HN 0.495 nan 8.290 nan 0.000 0.419 369 V N 3.546 123.435 119.914 -0.041 0.000 2.715 369 V HA 0.233 4.357 4.120 0.007 0.000 0.299 369 V C 0.262 176.335 176.094 -0.035 0.000 1.054 369 V CA -0.020 62.270 62.300 -0.017 0.000 1.077 369 V CB 1.265 33.083 31.823 -0.008 0.000 0.972 369 V HN 0.888 nan 8.190 nan 0.000 0.484 370 S N 2.872 118.571 115.700 -0.001 0.000 2.536 370 S HA 0.498 4.972 4.470 0.007 0.000 0.287 370 S C -0.311 174.344 174.600 0.091 0.000 1.101 370 S CA -0.887 57.312 58.200 -0.002 0.000 0.950 370 S CB 0.975 64.201 63.200 0.043 0.000 1.056 370 S HN 0.998 nan 8.310 nan 0.000 0.481 371 H N 2.308 121.396 119.070 0.029 0.000 2.654 371 H HA 0.544 5.104 4.556 0.006 0.000 0.376 371 H C -0.048 175.299 175.328 0.031 0.000 1.503 371 H CA -0.918 55.149 56.048 0.032 0.000 1.464 371 H CB 0.361 30.142 29.762 0.032 0.000 1.565 371 H HN 0.355 nan 8.280 nan 0.000 0.614 372 R N -0.156 120.405 120.500 0.102 0.000 2.856 372 R HA 0.113 4.457 4.340 0.007 0.000 0.258 372 R C 1.332 177.499 176.300 -0.222 0.000 1.066 372 R CA -0.228 55.852 56.100 -0.034 0.000 1.045 372 R CB 1.323 31.623 30.300 0.000 0.000 1.178 372 R HN 0.899 nan 8.270 nan 0.000 0.499 373 S N -0.658 114.937 115.700 -0.175 0.000 2.402 373 S HA -0.047 4.427 4.470 0.007 0.000 0.229 373 S C 1.116 175.635 174.600 -0.134 0.000 1.021 373 S CA 0.772 58.854 58.200 -0.196 0.000 0.974 373 S CB -0.162 62.960 63.200 -0.131 0.000 0.800 373 S HN 0.703 nan 8.310 nan 0.000 0.484 374 G N 2.143 110.892 108.800 -0.084 0.000 2.696 374 G HA2 0.496 4.460 3.960 0.007 0.000 0.329 374 G HA3 0.496 4.460 3.960 0.007 0.000 0.329 374 G C -0.379 174.495 174.900 -0.042 0.000 0.973 374 G CA -0.457 44.609 45.100 -0.058 0.000 1.257 374 G HN 0.165 nan 8.290 nan 0.000 0.456 375 E N 0.491 120.669 120.200 -0.036 0.000 2.254 375 E HA 0.630 4.984 4.350 0.007 0.000 0.258 375 E C 0.580 177.183 176.600 0.004 0.000 1.033 375 E CA -0.319 56.079 56.400 -0.003 0.000 0.893 375 E CB 2.033 31.744 29.700 0.019 0.000 1.204 375 E HN 0.528 nan 8.360 nan 0.000 0.425 376 T N -2.868 111.699 114.554 0.021 0.000 2.693 376 T HA 0.214 4.568 4.350 0.007 0.000 0.278 376 T C 0.831 175.553 174.700 0.037 0.000 0.994 376 T CA -0.653 61.460 62.100 0.021 0.000 1.033 376 T CB 0.770 69.649 68.868 0.017 0.000 1.342 376 T HN 0.398 nan 8.240 nan 0.000 0.538 377 E N 0.355 120.577 120.200 0.037 0.000 2.516 377 E HA -0.067 4.287 4.350 0.007 0.000 0.199 377 E C 0.219 176.854 176.600 0.057 0.000 1.069 377 E CA 0.092 56.519 56.400 0.045 0.000 0.876 377 E CB -0.396 29.327 29.700 0.039 0.000 0.843 377 E HN 0.728 nan 8.360 nan 0.000 0.530 378 D N 1.999 122.437 120.400 0.063 0.000 2.472 378 D HA -0.046 4.598 4.640 0.007 0.000 0.237 378 D C 0.328 176.689 176.300 0.102 0.000 1.141 378 D CA 1.066 55.119 54.000 0.087 0.000 0.875 378 D CB 0.988 41.840 40.800 0.087 0.000 1.192 378 D HN 0.159 nan 8.370 nan 0.000 0.450 379 T N 0.713 115.338 114.554 0.118 0.000 3.145 379 T HA -0.009 4.345 4.350 0.007 0.000 0.281 379 T C 1.547 176.316 174.700 0.114 0.000 1.003 379 T CA -0.502 61.658 62.100 0.099 0.000 0.901 379 T CB -0.481 68.424 68.868 0.061 0.000 1.112 379 T HN 0.467 nan 8.240 nan 0.000 0.535 380 Y N 3.157 123.484 120.300 0.046 0.000 2.139 380 Y HA -0.226 4.330 4.550 0.009 0.000 0.282 380 Y C 1.976 177.899 175.900 0.037 0.000 1.179 380 Y CA 2.221 60.350 58.100 0.048 0.000 1.161 380 Y CB -0.333 38.155 38.460 0.047 0.000 0.970 380 Y HN 0.523 nan 8.280 nan 0.000 0.511 381 I N -2.082 118.621 120.570 0.222 0.000 2.756 381 I HA -0.067 4.107 4.170 0.007 0.000 0.262 381 I C 2.273 178.400 176.117 0.018 0.000 1.225 381 I CA 1.174 62.554 61.300 0.134 0.000 1.472 381 I CB -0.818 37.250 38.000 0.115 0.000 1.094 381 I HN 0.166 nan 8.210 nan 0.000 0.454 382 A N 2.149 124.961 122.820 -0.013 0.000 1.845 382 A HA -0.232 4.092 4.320 0.007 0.000 0.215 382 A C 1.832 179.348 177.584 -0.113 0.000 1.195 382 A CA 2.363 54.352 52.037 -0.080 0.000 0.616 382 A CB -1.006 17.946 19.000 -0.080 0.000 0.832 382 A HN 0.490 nan 8.150 nan 0.000 0.443 383 D N -0.713 119.621 120.400 -0.110 0.000 2.117 383 D HA -0.121 4.523 4.640 0.007 0.000 0.197 383 D C 1.805 178.054 176.300 -0.085 0.000 0.987 383 D CA 1.201 55.152 54.000 -0.081 0.000 0.829 383 D CB -0.165 40.560 40.800 -0.125 0.000 0.961 383 D HN 0.316 nan 8.370 nan 0.000 0.460 384 L N 0.361 121.505 121.223 -0.131 0.000 2.017 384 L HA -0.112 4.232 4.340 0.007 0.000 0.208 384 L C 2.157 179.018 176.870 -0.015 0.000 1.073 384 L CA 1.384 56.201 54.840 -0.038 0.000 0.745 384 L CB -0.741 41.371 42.059 0.089 0.000 0.894 384 L HN 0.028 nan 8.230 nan 0.000 0.432 385 V N -1.166 118.729 119.914 -0.031 0.000 2.407 385 V HA -0.237 3.887 4.120 0.007 0.000 0.248 385 V C 2.433 178.491 176.094 -0.061 0.000 1.055 385 V CA 1.845 64.118 62.300 -0.045 0.000 1.049 385 V CB -0.042 31.744 31.823 -0.061 0.000 0.662 385 V HN 0.357 nan 8.190 nan 0.000 0.455 386 V N 0.430 120.292 119.914 -0.086 0.000 2.307 386 V HA -0.198 3.926 4.120 0.007 0.000 0.245 386 V C 2.790 178.869 176.094 -0.024 0.000 1.045 386 V CA 2.081 64.322 62.300 -0.097 0.000 1.024 386 V CB -1.247 30.450 31.823 -0.210 0.000 0.651 386 V HN 0.631 nan 8.190 nan 0.000 0.449 387 A N -0.233 122.596 122.820 0.016 0.000 1.933 387 A HA -0.124 4.200 4.320 0.007 0.000 0.218 387 A C 2.171 179.757 177.584 0.004 0.000 1.175 387 A CA 1.638 53.698 52.037 0.038 0.000 0.628 387 A CB -0.519 18.499 19.000 0.030 0.000 0.814 387 A HN 0.526 nan 8.150 nan 0.000 0.444 388 L N -1.134 120.086 121.223 -0.005 0.000 2.291 388 L HA 0.059 4.403 4.340 0.007 0.000 0.214 388 L C 1.750 178.612 176.870 -0.014 0.000 1.120 388 L CA 0.580 55.414 54.840 -0.010 0.000 0.799 388 L CB -0.739 41.318 42.059 -0.004 0.000 0.925 388 L HN 0.584 nan 8.230 nan 0.000 0.446 389 G N 0.496 109.282 108.800 -0.022 0.000 2.273 389 G HA2 -0.327 3.637 3.960 0.007 0.000 0.280 389 G HA3 -0.327 3.637 3.960 0.007 0.000 0.280 389 G C 1.016 175.900 174.900 -0.028 0.000 1.047 389 G CA 0.640 45.722 45.100 -0.030 0.000 0.869 389 G HN 0.505 nan 8.290 nan 0.000 0.502 390 S N -1.152 114.533 115.700 -0.024 0.000 2.470 390 S HA 0.359 4.833 4.470 0.007 0.000 0.225 390 S C 2.388 176.998 174.600 0.018 0.000 1.006 390 S CA 1.393 59.591 58.200 -0.002 0.000 0.934 390 S CB 0.030 63.217 63.200 -0.021 0.000 0.778 390 S HN 2.361 nan 8.310 nan 0.000 0.517 391 G N 0.518 109.297 108.800 -0.036 0.000 2.189 391 G HA2 -0.245 3.719 3.960 0.007 0.000 0.267 391 G HA3 -0.245 3.719 3.960 0.007 0.000 0.267 391 G C -0.182 174.639 174.900 -0.132 0.000 0.975 391 G CA 0.460 45.521 45.100 -0.066 0.000 0.644 391 G HN 0.663 nan 8.290 nan 0.000 0.537 392 Q N -0.588 119.123 119.800 -0.150 0.000 2.274 392 Q HA 0.732 5.076 4.340 0.007 0.000 0.268 392 Q C -0.855 175.083 176.000 -0.104 0.000 1.015 392 Q CA -0.592 55.112 55.803 -0.166 0.000 0.775 392 Q CB 2.721 31.274 28.738 -0.309 0.000 1.256 392 Q HN 0.410 nan 8.270 nan 0.000 0.442 393 I N 1.783 122.303 120.570 -0.084 0.000 2.582 393 I HA 0.402 4.576 4.170 0.007 0.000 0.292 393 I C -1.453 174.573 176.117 -0.153 0.000 1.066 393 I CA -0.721 60.518 61.300 -0.101 0.000 1.053 393 I CB 1.780 39.730 38.000 -0.083 0.000 1.241 393 I HN 0.453 nan 8.210 nan 0.000 0.421 394 K N 5.065 125.346 120.400 -0.198 0.000 2.404 394 K HA 0.339 4.663 4.320 0.007 0.000 0.257 394 K C -0.566 175.692 176.600 -0.569 0.000 1.026 394 K CA -0.215 55.884 56.287 -0.313 0.000 0.951 394 K CB 1.201 33.556 32.500 -0.242 0.000 1.203 394 K HN 0.643 nan 8.250 nan 0.000 0.446 395 T N 2.181 116.469 114.554 -0.443 0.000 3.337 395 T HA 0.363 4.717 4.350 0.007 0.000 0.299 395 T C -0.182 174.535 174.700 0.030 0.000 0.998 395 T CA 0.369 62.280 62.100 -0.314 0.000 0.948 395 T CB 0.028 68.854 68.868 -0.070 0.000 1.170 395 T HN 0.946 nan 8.240 nan 0.000 0.508 396 G N 0.945 109.768 108.800 0.039 0.000 2.423 396 G HA2 0.383 4.347 3.960 0.007 0.000 0.684 396 G HA3 0.383 4.347 3.960 0.007 0.000 0.684 396 G C -0.178 174.860 174.900 0.230 0.000 1.309 396 G CA -0.433 44.821 45.100 0.256 0.000 0.950 396 G HN 0.660 nan 8.290 nan 0.000 0.587 397 A N 0.530 123.442 122.820 0.153 0.000 2.429 397 A HA 0.670 4.994 4.320 0.007 0.000 0.242 397 A C -1.139 176.405 177.584 -0.068 0.000 1.088 397 A CA -0.071 51.980 52.037 0.022 0.000 0.784 397 A CB -0.008 18.847 19.000 -0.242 0.000 1.038 397 A HN 0.842 nan 8.150 nan 0.000 0.501 398 P HA 0.235 nan 4.420 nan 0.000 0.225 398 P C -0.663 176.345 177.300 -0.485 0.000 1.768 398 P CA 0.228 63.109 63.100 -0.364 0.000 0.943 398 P CB -0.620 30.762 31.700 -0.530 0.000 1.936 399 C N 2.353 121.447 119.300 -0.344 0.000 3.181 399 C HA 0.558 5.022 4.460 0.007 0.000 0.362 399 C C -1.101 173.827 174.990 -0.103 0.000 1.125 399 C CA -0.318 58.544 59.018 -0.261 0.000 1.265 399 C CB 0.689 28.180 27.740 -0.414 0.000 1.632 399 C HN 0.616 nan 8.230 nan 0.000 0.525 400 R N 2.784 123.262 120.500 -0.036 0.000 1.094 400 R HA -0.104 4.240 4.340 0.007 0.000 0.425 400 R C 0.856 177.163 176.300 0.013 0.000 1.354 400 R CA 0.602 56.701 56.100 -0.001 0.000 1.170 400 R CB -1.243 29.056 30.300 -0.000 0.000 3.409 400 R HN 1.405 nan 8.270 nan 0.000 0.505 401 G N 2.219 111.033 108.800 0.023 0.000 2.448 401 G HA2 -0.296 3.668 3.960 0.007 0.000 0.219 401 G HA3 -0.296 3.668 3.960 0.007 0.000 0.219 401 G C 1.182 176.106 174.900 0.040 0.000 1.127 401 G CA 0.891 46.010 45.100 0.032 0.000 0.766 401 G HN 0.803 nan 8.290 nan 0.000 0.552 402 E N 0.998 121.220 120.200 0.037 0.000 2.347 402 E HA -0.092 4.262 4.350 0.007 0.000 0.196 402 E C 2.025 178.666 176.600 0.069 0.000 1.008 402 E CA 0.437 56.864 56.400 0.046 0.000 0.852 402 E CB -0.175 29.544 29.700 0.031 0.000 0.783 402 E HN 0.310 nan 8.360 nan 0.000 0.505 403 R N 0.747 121.289 120.500 0.071 0.000 2.074 403 R HA 0.048 4.392 4.340 0.007 0.000 0.218 403 R C 2.691 179.047 176.300 0.093 0.000 1.137 403 R CA 1.745 57.905 56.100 0.100 0.000 0.998 403 R CB -1.531 28.828 30.300 0.098 0.000 0.895 403 R HN 0.415 nan 8.270 nan 0.000 0.442 404 T N -0.069 114.526 114.554 0.069 0.000 2.929 404 T HA -0.005 4.349 4.350 0.007 0.000 0.271 404 T C 2.093 176.843 174.700 0.082 0.000 1.085 404 T CA 1.148 63.294 62.100 0.077 0.000 1.125 404 T CB -0.208 68.689 68.868 0.048 0.000 0.874 404 T HN 0.203 nan 8.240 nan 0.000 0.494 405 A N 2.223 125.084 122.820 0.070 0.000 1.908 405 A HA -0.093 4.231 4.320 0.007 0.000 0.218 405 A C 2.381 180.004 177.584 0.065 0.000 1.181 405 A CA 1.838 53.913 52.037 0.064 0.000 0.627 405 A CB -0.586 18.449 19.000 0.058 0.000 0.818 405 A HN 0.478 nan 8.150 nan 0.000 0.445 406 K N 0.026 120.469 120.400 0.072 0.000 2.026 406 K HA 0.012 4.336 4.320 0.007 0.000 0.208 406 K C 1.783 178.419 176.600 0.060 0.000 1.048 406 K CA 1.322 57.643 56.287 0.056 0.000 0.929 406 K CB -0.590 31.944 32.500 0.058 0.000 0.713 406 K HN 0.506 nan 8.250 nan 0.000 0.439 407 L N 0.914 122.219 121.223 0.136 0.000 2.046 407 L HA -0.209 4.135 4.340 0.007 0.000 0.208 407 L C 1.787 178.797 176.870 0.233 0.000 1.077 407 L CA 1.085 56.086 54.840 0.268 0.000 0.747 407 L CB -0.562 41.691 42.059 0.324 0.000 0.896 407 L HN 0.227 nan 8.230 nan 0.000 0.432 408 N N -0.147 118.641 118.700 0.146 0.000 2.166 408 N HA -0.219 4.525 4.740 0.007 0.000 0.186 408 N C 1.886 177.427 175.510 0.051 0.000 1.019 408 N CA 1.066 54.181 53.050 0.107 0.000 0.856 408 N CB -0.270 38.265 38.487 0.081 0.000 0.993 408 N HN 0.294 nan 8.380 nan 0.000 0.426 409 Q N 0.965 120.777 119.800 0.019 0.000 2.124 409 Q HA 0.044 4.388 4.340 0.007 0.000 0.202 409 Q C 1.947 177.879 176.000 -0.114 0.000 0.977 409 Q CA 1.071 56.859 55.803 -0.025 0.000 0.850 409 Q CB -0.321 28.409 28.738 -0.013 0.000 0.901 409 Q HN 0.379 nan 8.270 nan 0.000 0.429 410 L N -0.455 120.642 121.223 -0.210 0.000 2.083 410 L HA -0.169 4.175 4.340 0.007 0.000 0.209 410 L C 2.279 178.917 176.870 -0.386 0.000 1.083 410 L CA 0.873 55.406 54.840 -0.511 0.000 0.752 410 L CB -0.454 40.962 42.059 -1.072 0.000 0.899 410 L HN 0.283 nan 8.230 nan 0.000 0.433 411 L N -0.628 120.556 121.223 -0.065 0.000 2.046 411 L HA -0.213 4.131 4.340 0.007 0.000 0.208 411 L C 2.858 179.736 176.870 0.013 0.000 1.077 411 L CA 1.328 56.227 54.840 0.098 0.000 0.747 411 L CB -0.482 41.676 42.059 0.164 0.000 0.896 411 L HN 0.221 nan 8.230 nan 0.000 0.432 412 R N -0.023 120.468 120.500 -0.014 0.000 2.075 412 R HA -0.106 4.238 4.340 0.007 0.000 0.232 412 R C 2.281 178.553 176.300 -0.046 0.000 1.126 412 R CA 1.289 57.384 56.100 -0.009 0.000 0.963 412 R CB -0.440 29.866 30.300 0.011 0.000 0.858 412 R HN 0.324 nan 8.270 nan 0.000 0.435 413 I N 0.897 121.383 120.570 -0.140 0.000 2.179 413 I HA -0.279 3.895 4.170 0.007 0.000 0.242 413 I C 2.645 178.620 176.117 -0.237 0.000 1.088 413 I CA 1.405 62.528 61.300 -0.296 0.000 1.357 413 I CB -0.329 37.343 38.000 -0.547 0.000 1.051 413 I HN 0.259 nan 8.210 nan 0.000 0.409 414 E N 1.030 121.128 120.200 -0.171 0.000 2.085 414 E HA -0.318 4.036 4.350 0.007 0.000 0.194 414 E C 2.151 178.739 176.600 -0.021 0.000 0.994 414 E CA 1.679 58.037 56.400 -0.070 0.000 0.801 414 E CB -0.065 29.645 29.700 0.016 0.000 0.743 414 E HN 0.450 nan 8.360 nan 0.000 0.453 415 E N 0.243 120.440 120.200 -0.006 0.000 2.077 415 E HA -0.244 4.110 4.350 0.007 0.000 0.193 415 E C 1.922 178.537 176.600 0.025 0.000 0.989 415 E CA 1.300 57.710 56.400 0.016 0.000 0.800 415 E CB 0.013 29.727 29.700 0.023 0.000 0.746 415 E HN 0.350 nan 8.360 nan 0.000 0.452 416 E N 0.224 120.442 120.200 0.030 0.000 2.110 416 E HA -0.177 4.177 4.350 0.007 0.000 0.193 416 E C 2.221 178.869 176.600 0.079 0.000 0.988 416 E CA 0.966 57.410 56.400 0.074 0.000 0.804 416 E CB -0.029 29.758 29.700 0.144 0.000 0.745 416 E HN 0.355 nan 8.360 nan 0.000 0.458 417 L N -0.150 121.100 121.223 0.045 0.000 2.291 417 L HA 0.032 4.376 4.340 0.007 0.000 0.214 417 L C 1.295 178.204 176.870 0.064 0.000 1.120 417 L CA 0.446 55.319 54.840 0.056 0.000 0.799 417 L CB -0.740 41.325 42.059 0.010 0.000 0.925 417 L HN 0.215 nan 8.230 nan 0.000 0.446 418 G N -0.656 108.173 108.800 0.048 0.000 2.760 418 G HA2 -0.230 3.734 3.960 0.007 0.000 0.246 418 G HA3 -0.230 3.734 3.960 0.007 0.000 0.246 418 G C 0.556 175.470 174.900 0.024 0.000 1.359 418 G CA -0.176 44.952 45.100 0.048 0.000 0.861 418 G HN 0.202 nan 8.290 nan 0.000 0.541 419 A N -1.465 121.335 122.820 -0.034 0.000 2.066 419 A HA 0.122 4.446 4.320 0.007 0.000 0.218 419 A C 1.640 179.090 177.584 -0.223 0.000 1.157 419 A CA 2.051 53.992 52.037 -0.160 0.000 0.670 419 A CB -0.445 18.400 19.000 -0.259 0.000 0.804 419 A HN 0.805 nan 8.150 nan 0.000 0.453 420 H N -0.287 118.798 119.070 0.025 0.000 2.539 420 H HA 0.353 4.913 4.556 0.007 0.000 0.269 420 H C 1.067 176.415 175.328 0.033 0.000 0.980 420 H CA 0.275 56.340 56.048 0.027 0.000 1.152 420 H CB -0.354 29.421 29.762 0.021 0.000 1.407 420 H HN 0.497 nan 8.280 nan 0.000 0.564 421 A N 2.424 125.314 122.820 0.115 0.000 2.567 421 A HA 0.012 4.336 4.320 0.007 0.000 0.240 421 A C 0.547 178.190 177.584 0.098 0.000 1.053 421 A CA -0.020 52.068 52.037 0.086 0.000 0.755 421 A CB 0.320 19.355 19.000 0.058 0.000 0.978 421 A HN 0.086 nan 8.150 nan 0.000 0.507 422 K N 1.317 121.767 120.400 0.084 0.000 2.298 422 K HA 0.310 4.634 4.320 0.007 0.000 0.280 422 K C -0.889 175.798 176.600 0.144 0.000 1.032 422 K CA 0.240 56.580 56.287 0.089 0.000 0.958 422 K CB 0.728 33.248 32.500 0.033 0.000 0.978 422 K HN 0.590 nan 8.250 nan 0.000 0.472 423 F N 0.546 120.509 119.950 0.023 0.000 2.520 423 F HA 0.548 5.079 4.527 0.007 0.000 0.322 423 F C 0.371 176.199 175.800 0.045 0.000 1.103 423 F CA 0.425 58.454 58.000 0.047 0.000 0.926 423 F CB 1.576 40.617 39.000 0.067 0.000 1.154 423 F HN 0.788 nan 8.300 nan 0.000 0.453 424 G N 3.730 111.874 108.800 -1.092 0.000 2.566 424 G HA2 -0.086 3.878 3.960 0.007 0.000 0.599 424 G HA3 -0.086 3.878 3.960 0.007 0.000 0.599 424 G C -2.037 172.654 174.900 -0.348 0.000 1.292 424 G CA -0.635 43.874 45.100 -0.984 0.000 0.922 424 G HN 0.983 nan 8.290 nan 0.000 0.514 425 F N 2.280 121.998 119.950 -0.386 0.000 2.388 425 F HA 0.645 5.176 4.527 0.007 0.000 0.358 425 F C -1.008 174.609 175.800 -0.305 0.000 1.122 425 F CA -2.186 55.557 58.000 -0.429 0.000 1.056 425 F CB 2.073 40.592 39.000 -0.802 0.000 1.155 425 F HN 0.207 nan 8.300 nan 0.000 0.461 426 P HA -0.170 nan 4.420 nan 0.000 0.216 426 P C 1.618 178.675 177.300 -0.406 0.000 1.154 426 P CA 2.129 64.956 63.100 -0.455 0.000 0.865 426 P CB 0.059 31.481 31.700 -0.463 0.000 0.789 427 G N -2.003 106.359 108.800 -0.729 0.000 2.448 427 G HA2 -0.197 3.767 3.960 0.007 0.000 0.219 427 G HA3 -0.197 3.767 3.960 0.007 0.000 0.219 427 G C 0.747 175.746 174.900 0.165 0.000 1.127 427 G CA 0.367 45.303 45.100 -0.272 0.000 0.766 427 G HN 0.244 nan 8.290 nan 0.000 0.552 428 W N 0.983 122.366 121.300 0.138 0.000 3.114 428 W HA 0.459 5.123 4.660 0.007 0.000 0.279 428 W C 0.989 177.545 176.519 0.062 0.000 1.277 428 W CA -1.293 56.133 57.345 0.135 0.000 1.630 428 W CB -0.840 28.731 29.460 0.185 0.000 1.087 428 W HN -0.023 nan 8.180 nan 0.000 0.637 429 S N 0.000 115.827 115.700 0.212 0.000 2.498 429 S HA 0.000 4.474 4.470 0.007 0.000 0.327 429 S CA 0.000 58.282 58.200 0.136 0.000 1.107 429 S CB 0.000 63.243 63.200 0.072 0.000 0.593 429 S HN 0.000 nan 8.310 nan 0.000 0.517