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 3jzu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIKQVHVRA SKIKLKETFT IALGTIESAD SAIVEIETEE GLVGYGEGGP DATA SEQUENCE GIFITGETLA GTLETIELFG QAIIGLNPFN IEKIHEVMDK ISAFAPAAKA DATA SEQUENCE AIDIACYDLM GQKAQLPLYQ LLGGYDNQVI TDITLGIDEP NVMAQKAVEK DATA SEQUENCE VKLGFDTLKI KVGTGIEADI ARVKAIREAV GFDIKLRLDA NQAWTPKDAV DATA SEQUENCE KAIQALADYQ IELVEQPVKR RDLEGLKYVT SQVNTTIMAD ESCFDAQDAL DATA SEQUENCE ELVKKGTVDV INIKLMKCGG IHEALKINQI CETAGIECMI GCMAEETTIG DATA SEQUENCE ITAAAHLAAA QKNITRADLD ATFGLETAPV TGGVSLEAKP LLELGEAAGL DATA SEQUENCE GIS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 K N 1.553 121.946 120.400 -0.011 0.000 2.464 2 K HA 0.665 5.030 4.320 0.075 0.000 0.253 2 K C -1.311 175.262 176.600 -0.045 0.000 0.933 2 K CA -0.735 55.536 56.287 -0.026 0.000 0.801 2 K CB 3.161 35.647 32.500 -0.023 0.000 1.271 2 K HN 0.660 nan 8.250 nan 0.000 0.430 3 I N 3.139 123.674 120.570 -0.058 0.000 2.533 3 I HA -0.045 4.170 4.170 0.075 0.000 0.284 3 I C 1.499 177.576 176.117 -0.066 0.000 1.109 3 I CA 0.385 61.639 61.300 -0.076 0.000 1.412 3 I CB 0.661 38.610 38.000 -0.084 0.000 1.396 3 I HN 0.704 nan 8.210 nan 0.000 0.543 4 K N 6.326 126.678 120.400 -0.079 0.000 2.141 4 K HA 0.094 4.459 4.320 0.075 0.000 0.202 4 K C 0.182 176.738 176.600 -0.073 0.000 1.045 4 K CA 0.639 56.885 56.287 -0.068 0.000 0.971 4 K CB 0.487 32.943 32.500 -0.072 0.000 0.795 4 K HN 0.767 nan 8.250 nan 0.000 0.459 5 Q N -0.304 119.424 119.800 -0.119 0.000 2.534 5 Q HA 0.436 4.821 4.340 0.075 0.000 0.290 5 Q C -1.511 174.373 176.000 -0.193 0.000 0.991 5 Q CA -1.104 54.623 55.803 -0.128 0.000 0.783 5 Q CB 2.342 30.996 28.738 -0.140 0.000 1.470 5 Q HN -0.090 nan 8.270 nan 0.000 0.406 6 V N 1.335 121.192 119.914 -0.096 0.000 2.525 6 V HA 0.443 4.608 4.120 0.075 0.000 0.299 6 V C -1.121 175.047 176.094 0.123 0.000 1.034 6 V CA -0.501 61.762 62.300 -0.063 0.000 0.863 6 V CB 1.535 33.351 31.823 -0.013 0.000 0.999 6 V HN 0.750 nan 8.190 nan 0.000 0.423 7 H N 2.453 121.493 119.070 -0.049 0.000 2.524 7 H HA 0.812 5.367 4.556 -0.002 0.000 0.353 7 H C -0.998 174.312 175.328 -0.030 0.000 1.136 7 H CA -0.888 55.138 56.048 -0.037 0.000 1.193 7 H CB 2.830 32.571 29.762 -0.036 0.000 1.558 7 H HN 0.475 nan 8.280 nan 0.000 0.515 8 V N 3.268 123.238 119.914 0.093 0.000 2.925 8 V HA 0.596 4.761 4.120 0.075 0.000 0.311 8 V C -1.309 174.797 176.094 0.021 0.000 1.104 8 V CA -0.620 61.707 62.300 0.045 0.000 0.954 8 V CB 2.173 34.007 31.823 0.018 0.000 1.022 8 V HN 0.964 nan 8.190 nan 0.000 0.427 9 R N 4.600 125.112 120.500 0.020 0.000 2.707 9 R HA 0.888 5.273 4.340 0.075 0.000 0.272 9 R C -0.970 175.331 176.300 0.003 0.000 1.011 9 R CA -0.466 55.639 56.100 0.008 0.000 0.893 9 R CB 1.958 32.269 30.300 0.018 0.000 1.233 9 R HN 0.962 nan 8.270 nan 0.000 0.464 10 A N 1.081 123.897 122.820 -0.007 0.000 2.354 10 A HA 0.495 4.860 4.320 0.075 0.000 0.269 10 A C -0.405 177.175 177.584 -0.007 0.000 1.109 10 A CA -0.376 51.654 52.037 -0.011 0.000 0.800 10 A CB 1.099 20.088 19.000 -0.018 0.000 1.045 10 A HN 0.653 nan 8.150 nan 0.000 0.489 11 S N 1.435 117.129 115.700 -0.010 0.000 2.647 11 S HA 0.522 5.037 4.470 0.075 0.000 0.300 11 S C -0.982 173.608 174.600 -0.015 0.000 1.129 11 S CA -0.704 57.491 58.200 -0.009 0.000 1.029 11 S CB 0.383 63.580 63.200 -0.005 0.000 1.007 11 S HN 0.584 nan 8.310 nan 0.000 0.484 12 K N 4.899 125.290 120.400 -0.014 0.000 2.483 12 K HA 0.528 4.893 4.320 0.075 0.000 0.256 12 K C -1.100 175.493 176.600 -0.012 0.000 0.961 12 K CA -0.361 55.916 56.287 -0.016 0.000 0.873 12 K CB 1.383 33.874 32.500 -0.015 0.000 1.107 12 K HN 0.589 nan 8.250 nan 0.000 0.432 13 I N 3.305 123.866 120.570 -0.015 0.000 2.436 13 I HA 0.250 4.465 4.170 0.075 0.000 0.289 13 I C -0.003 176.110 176.117 -0.007 0.000 1.010 13 I CA -0.981 60.313 61.300 -0.010 0.000 1.098 13 I CB 1.679 39.672 38.000 -0.012 0.000 1.266 13 I HN 0.312 nan 8.210 nan 0.000 0.434 14 K N 6.046 126.447 120.400 0.001 0.000 2.295 14 K HA 0.439 4.804 4.320 0.075 0.000 0.270 14 K C -0.666 175.942 176.600 0.013 0.000 1.011 14 K CA -0.360 55.931 56.287 0.008 0.000 0.953 14 K CB 0.956 33.463 32.500 0.012 0.000 0.956 14 K HN 0.449 nan 8.250 nan 0.000 0.477 15 L N 2.700 123.936 121.223 0.022 0.000 2.343 15 L HA 0.197 4.582 4.340 0.075 0.000 0.275 15 L C 1.351 178.251 176.870 0.049 0.000 1.056 15 L CA -0.461 54.400 54.840 0.034 0.000 0.804 15 L CB 1.073 43.160 42.059 0.046 0.000 1.203 15 L HN 0.592 nan 8.230 nan 0.000 0.440 16 K N 0.944 121.379 120.400 0.058 0.000 2.280 16 K HA -0.110 4.255 4.320 0.075 0.000 0.202 16 K C -0.242 176.398 176.600 0.068 0.000 1.047 16 K CA 1.045 57.368 56.287 0.059 0.000 0.942 16 K CB 0.033 32.572 32.500 0.065 0.000 0.739 16 K HN 0.635 nan 8.250 nan 0.000 0.457 17 E N -0.042 120.214 120.200 0.095 0.000 2.354 17 E HA 0.094 4.490 4.350 0.075 0.000 0.283 17 E C -1.072 175.611 176.600 0.139 0.000 0.938 17 E CA -0.929 55.529 56.400 0.098 0.000 0.777 17 E CB 0.929 30.682 29.700 0.088 0.000 1.222 17 E HN -0.006 nan 8.360 nan 0.000 0.423 18 T N 0.188 114.800 114.554 0.098 0.000 2.933 18 T HA 0.167 4.562 4.350 0.075 0.000 0.306 18 T C -0.374 174.416 174.700 0.150 0.000 1.045 18 T CA -0.155 62.014 62.100 0.115 0.000 1.143 18 T CB 0.035 68.942 68.868 0.065 0.000 1.003 18 T HN 0.366 nan 8.240 nan 0.000 0.540 19 F N 2.021 121.992 119.950 0.035 0.000 2.444 19 F HA 0.438 5.011 4.527 0.076 0.000 0.342 19 F C 0.439 176.266 175.800 0.044 0.000 1.121 19 F CA -0.529 57.492 58.000 0.034 0.000 0.997 19 F CB 1.843 40.866 39.000 0.038 0.000 1.130 19 F HN 0.678 nan 8.300 nan 0.000 0.454 20 T N 7.072 121.545 114.554 -0.136 0.000 2.771 20 T HA 0.637 5.032 4.350 0.075 0.000 0.281 20 T C -0.165 174.493 174.700 -0.070 0.000 0.982 20 T CA -0.381 61.685 62.100 -0.058 0.000 0.978 20 T CB 0.699 69.510 68.868 -0.095 0.000 0.930 20 T HN 0.519 nan 8.240 nan 0.000 0.447 21 I N -0.314 120.236 120.570 -0.035 0.000 3.294 21 I HA 0.821 5.036 4.170 0.075 0.000 0.311 21 I C 1.345 177.369 176.117 -0.156 0.000 1.111 21 I CA -1.480 59.770 61.300 -0.085 0.000 0.976 21 I CB 1.125 39.079 38.000 -0.077 0.000 1.260 21 I HN 0.547 nan 8.210 nan 0.000 0.474 22 A N 1.435 124.148 122.820 -0.178 0.000 1.978 22 A HA -0.020 4.345 4.320 0.075 0.000 0.220 22 A C 1.956 179.412 177.584 -0.213 0.000 1.170 22 A CA 1.571 53.503 52.037 -0.174 0.000 0.636 22 A CB -0.973 17.915 19.000 -0.188 0.000 0.810 22 A HN 0.743 nan 8.150 nan 0.000 0.448 23 L N -2.082 118.923 121.223 -0.363 0.000 2.313 23 L HA 0.276 4.662 4.340 0.075 0.000 0.214 23 L C 1.382 177.983 176.870 -0.450 0.000 1.119 23 L CA 0.476 55.020 54.840 -0.493 0.000 0.809 23 L CB -0.515 41.017 42.059 -0.878 0.000 0.933 23 L HN 0.616 nan 8.230 nan 0.000 0.449 24 G N -0.615 107.973 108.800 -0.354 0.000 2.356 24 G HA2 0.148 4.153 3.960 0.075 0.000 0.266 24 G HA3 0.148 4.153 3.960 0.075 0.000 0.266 24 G C -0.945 174.028 174.900 0.121 0.000 1.312 24 G CA -0.136 44.947 45.100 -0.027 0.000 0.922 24 G HN 0.003 nan 8.290 nan 0.000 0.480 25 T N -1.761 112.961 114.554 0.279 0.000 2.930 25 T HA 0.780 5.175 4.350 0.075 0.000 0.290 25 T C -0.758 174.124 174.700 0.304 0.000 1.052 25 T CA -0.838 61.413 62.100 0.251 0.000 1.017 25 T CB 2.261 71.210 68.868 0.136 0.000 1.137 25 T HN 1.372 nan 8.240 nan 0.000 0.511 26 I N 1.035 121.747 120.570 0.237 0.000 2.569 26 I HA 0.411 4.626 4.170 0.075 0.000 0.290 26 I C -0.378 175.807 176.117 0.113 0.000 1.088 26 I CA -0.804 60.577 61.300 0.134 0.000 1.047 26 I CB 2.163 40.237 38.000 0.123 0.000 1.237 26 I HN 1.053 nan 8.210 nan 0.000 0.421 27 E N 3.815 124.049 120.200 0.057 0.000 2.639 27 E HA 0.155 4.550 4.350 0.075 0.000 0.225 27 E C -0.130 176.485 176.600 0.026 0.000 0.921 27 E CA -0.056 56.376 56.400 0.054 0.000 1.184 27 E CB 1.247 30.975 29.700 0.047 0.000 1.160 27 E HN 0.395 nan 8.360 nan 0.000 0.547 28 S N 0.732 116.434 115.700 0.002 0.000 2.572 28 S HA 0.590 5.105 4.470 0.075 0.000 0.274 28 S C -1.474 173.106 174.600 -0.034 0.000 1.150 28 S CA -0.520 57.673 58.200 -0.012 0.000 0.944 28 S CB 1.537 64.729 63.200 -0.014 0.000 1.071 28 S HN 0.192 nan 8.310 nan 0.000 0.479 29 A N 3.880 126.679 122.820 -0.035 0.000 2.506 29 A HA 0.517 4.882 4.320 0.075 0.000 0.320 29 A C -0.854 176.703 177.584 -0.045 0.000 1.424 29 A CA -0.443 51.564 52.037 -0.050 0.000 1.044 29 A CB -0.119 18.851 19.000 -0.051 0.000 1.140 29 A HN 0.715 nan 8.150 nan 0.000 0.538 30 D N 2.387 122.756 120.400 -0.053 0.000 2.392 30 D HA 0.451 5.136 4.640 0.075 0.000 0.228 30 D C 0.107 176.378 176.300 -0.049 0.000 1.074 30 D CA 0.220 54.192 54.000 -0.045 0.000 0.838 30 D CB 1.512 42.284 40.800 -0.047 0.000 1.067 30 D HN 0.515 nan 8.370 nan 0.000 0.511 31 S N 0.068 115.746 115.700 -0.038 0.000 2.667 31 S HA 0.863 5.378 4.470 0.075 0.000 0.292 31 S C -0.677 173.909 174.600 -0.024 0.000 1.126 31 S CA -1.073 57.106 58.200 -0.035 0.000 0.881 31 S CB 2.091 65.271 63.200 -0.033 0.000 1.132 31 S HN 0.350 nan 8.310 nan 0.000 0.492 32 A N 1.050 123.858 122.820 -0.020 0.000 2.271 32 A HA 0.747 5.112 4.320 0.075 0.000 0.317 32 A C -0.573 177.016 177.584 0.008 0.000 1.245 32 A CA -0.797 51.234 52.037 -0.010 0.000 0.857 32 A CB -0.086 18.902 19.000 -0.020 0.000 1.175 32 A HN 0.789 nan 8.150 nan 0.000 0.512 33 I N 3.391 123.975 120.570 0.023 0.000 2.339 33 I HA 0.374 4.589 4.170 0.075 0.000 0.290 33 I C -0.570 175.583 176.117 0.061 0.000 0.994 33 I CA -0.671 60.660 61.300 0.052 0.000 1.191 33 I CB 1.769 39.809 38.000 0.067 0.000 1.343 33 I HN 0.326 nan 8.210 nan 0.000 0.458 34 V N 5.757 125.707 119.914 0.059 0.000 2.667 34 V HA 0.434 4.599 4.120 0.075 0.000 0.308 34 V C -0.222 175.864 176.094 -0.013 0.000 1.048 34 V CA -0.719 61.600 62.300 0.031 0.000 0.928 34 V CB 1.951 33.782 31.823 0.014 0.000 1.004 34 V HN 0.665 nan 8.190 nan 0.000 0.444 35 E N 3.584 123.737 120.200 -0.078 0.000 2.244 35 E HA 0.524 4.919 4.350 0.075 0.000 0.260 35 E C -1.356 175.093 176.600 -0.252 0.000 0.884 35 E CA -0.407 55.834 56.400 -0.266 0.000 0.777 35 E CB 2.428 31.969 29.700 -0.264 0.000 1.197 35 E HN 0.528 nan 8.360 nan 0.000 0.416 36 I N 2.638 123.045 120.570 -0.273 0.000 2.321 36 I HA 0.226 4.441 4.170 0.075 0.000 0.291 36 I C 0.074 176.043 176.117 -0.247 0.000 0.998 36 I CA -0.423 60.742 61.300 -0.225 0.000 1.227 36 I CB 1.326 39.222 38.000 -0.173 0.000 1.368 36 I HN 0.498 nan 8.210 nan 0.000 0.466 37 E N 5.316 125.372 120.200 -0.240 0.000 2.183 37 E HA 0.445 4.840 4.350 0.075 0.000 0.271 37 E C -0.648 175.864 176.600 -0.147 0.000 0.919 37 E CA -0.598 55.681 56.400 -0.203 0.000 0.781 37 E CB 1.651 31.215 29.700 -0.225 0.000 1.140 37 E HN 0.667 nan 8.360 nan 0.000 0.402 38 T N 1.072 115.558 114.554 -0.113 0.000 2.927 38 T HA 0.236 4.631 4.350 0.075 0.000 0.281 38 T C 0.976 175.638 174.700 -0.063 0.000 0.998 38 T CA -0.781 61.270 62.100 -0.081 0.000 1.019 38 T CB 1.353 70.184 68.868 -0.063 0.000 1.061 38 T HN 0.456 nan 8.240 nan 0.000 0.518 39 E N 0.862 121.033 120.200 -0.047 0.000 2.118 39 E HA -0.180 4.215 4.350 0.075 0.000 0.195 39 E C 2.031 178.613 176.600 -0.029 0.000 0.992 39 E CA 1.658 58.036 56.400 -0.036 0.000 0.804 39 E CB -0.180 29.504 29.700 -0.027 0.000 0.741 39 E HN 0.973 nan 8.360 nan 0.000 0.458 40 E N -0.207 119.978 120.200 -0.026 0.000 2.418 40 E HA -0.048 4.347 4.350 0.075 0.000 0.197 40 E C 1.168 177.755 176.600 -0.022 0.000 1.026 40 E CA 0.885 57.274 56.400 -0.018 0.000 0.862 40 E CB 0.044 29.738 29.700 -0.011 0.000 0.799 40 E HN 0.218 nan 8.360 nan 0.000 0.518 41 G N 0.973 109.752 108.800 -0.034 0.000 2.211 41 G HA2 -0.209 3.796 3.960 0.075 0.000 0.201 41 G HA3 -0.209 3.796 3.960 0.075 0.000 0.201 41 G C 0.160 175.034 174.900 -0.043 0.000 0.997 41 G CA 0.008 45.087 45.100 -0.036 0.000 0.652 41 G HN 0.165 nan 8.290 nan 0.000 0.500 42 L N 1.154 122.350 121.223 -0.045 0.000 2.426 42 L HA 0.541 4.927 4.340 0.075 0.000 0.271 42 L C 0.446 177.261 176.870 -0.093 0.000 1.169 42 L CA -0.430 54.380 54.840 -0.050 0.000 0.836 42 L CB 1.325 43.359 42.059 -0.041 0.000 1.112 42 L HN -0.033 nan 8.230 nan 0.000 0.465 43 V N 1.579 121.430 119.914 -0.105 0.000 2.540 43 V HA 0.635 4.800 4.120 0.075 0.000 0.302 43 V C 0.381 176.320 176.094 -0.258 0.000 1.035 43 V CA -0.546 61.624 62.300 -0.216 0.000 0.873 43 V CB 1.725 33.396 31.823 -0.254 0.000 0.992 43 V HN 0.881 nan 8.190 nan 0.000 0.428 44 G N 2.658 111.258 108.800 -0.333 0.000 2.416 44 G HA2 0.665 4.670 3.960 0.075 0.000 0.329 44 G HA3 0.665 4.670 3.960 0.075 0.000 0.329 44 G C -1.733 172.929 174.900 -0.397 0.000 1.173 44 G CA -0.399 44.552 45.100 -0.249 0.000 0.929 44 G HN 0.479 nan 8.290 nan 0.000 0.475 45 Y N 0.111 120.389 120.300 -0.036 0.000 2.377 45 Y HA 0.661 5.253 4.550 0.071 0.000 0.339 45 Y C 0.813 176.703 175.900 -0.016 0.000 1.011 45 Y CA -0.226 57.861 58.100 -0.022 0.000 1.093 45 Y CB 2.684 41.134 38.460 -0.015 0.000 1.201 45 Y HN 0.781 nan 8.280 nan 0.000 0.455 46 G N 1.357 110.228 108.800 0.119 0.000 2.680 46 G HA2 0.637 4.642 3.960 0.075 0.000 0.290 46 G HA3 0.637 4.642 3.960 0.075 0.000 0.290 46 G C -1.960 172.981 174.900 0.068 0.000 1.355 46 G CA -0.800 44.344 45.100 0.074 0.000 0.903 46 G HN 0.527 nan 8.290 nan 0.000 0.474 47 E N -0.936 119.290 120.200 0.044 0.000 2.372 47 E HA 0.576 4.971 4.350 0.075 0.000 0.279 47 E C -0.924 175.682 176.600 0.009 0.000 0.946 47 E CA -1.026 55.389 56.400 0.026 0.000 0.769 47 E CB 2.025 31.736 29.700 0.018 0.000 1.230 47 E HN 0.821 nan 8.360 nan 0.000 0.442 48 G N 1.363 110.162 108.800 -0.003 0.000 2.660 48 G HA2 0.561 4.566 3.960 0.075 0.000 0.305 48 G HA3 0.561 4.566 3.960 0.075 0.000 0.305 48 G C -0.508 174.370 174.900 -0.037 0.000 1.329 48 G CA -0.520 44.569 45.100 -0.018 0.000 1.000 48 G HN 0.417 nan 8.290 nan 0.000 0.514 49 G N 4.020 112.791 108.800 -0.049 0.000 2.873 49 G HA2 0.632 4.637 3.960 0.075 0.000 0.340 49 G HA3 0.632 4.637 3.960 0.075 0.000 0.340 49 G C -2.452 172.399 174.900 -0.080 0.000 1.171 49 G CA -1.311 43.751 45.100 -0.063 0.000 1.113 49 G HN 0.449 nan 8.290 nan 0.000 0.471 50 P HA 0.277 nan 4.420 nan 0.000 0.280 50 P C 0.235 177.461 177.300 -0.124 0.000 1.244 50 P CA -0.085 62.958 63.100 -0.095 0.000 0.784 50 P CB 2.166 33.817 31.700 -0.082 0.000 0.913 51 G N 3.279 112.003 108.800 -0.125 0.000 2.603 51 G HA2 0.226 4.231 3.960 0.075 0.000 0.324 51 G HA3 0.226 4.231 3.960 0.075 0.000 0.324 51 G C 0.842 175.638 174.900 -0.174 0.000 1.178 51 G CA -0.605 44.374 45.100 -0.201 0.000 1.023 51 G HN 0.588 nan 8.290 nan 0.000 0.482 52 I N 2.618 123.035 120.570 -0.255 0.000 2.194 52 I HA -0.162 4.053 4.170 0.075 0.000 0.246 52 I C 2.067 178.191 176.117 0.011 0.000 1.093 52 I CA 1.330 62.557 61.300 -0.121 0.000 1.355 52 I CB 0.094 38.015 38.000 -0.132 0.000 1.046 52 I HN 0.659 nan 8.210 nan 0.000 0.413 53 F N -1.109 118.866 119.950 0.042 0.000 2.769 53 F HA 0.177 4.750 4.527 0.077 0.000 0.304 53 F C 1.402 177.241 175.800 0.066 0.000 1.158 53 F CA -0.382 57.648 58.000 0.049 0.000 1.398 53 F CB -0.272 38.749 39.000 0.036 0.000 1.094 53 F HN -0.068 nan 8.300 nan 0.000 0.553 54 I N 0.759 121.557 120.570 0.380 0.000 3.570 54 I HA -0.026 4.189 4.170 0.075 0.000 0.270 54 I C 2.213 178.514 176.117 0.306 0.000 1.162 54 I CA 1.446 62.925 61.300 0.298 0.000 1.413 54 I CB -0.582 37.528 38.000 0.183 0.000 1.437 54 I HN 0.259 nan 8.210 nan 0.000 0.457 55 T N -2.628 112.067 114.554 0.234 0.000 2.975 55 T HA 0.343 4.738 4.350 0.075 0.000 0.257 55 T C 1.514 176.423 174.700 0.348 0.000 1.003 55 T CA 0.711 63.037 62.100 0.376 0.000 0.932 55 T CB 0.845 69.857 68.868 0.241 0.000 1.087 55 T HN 0.456 nan 8.240 nan 0.000 0.512 56 G N 1.469 110.391 108.800 0.203 0.000 2.179 56 G HA2 -0.253 3.752 3.960 0.075 0.000 0.260 56 G HA3 -0.253 3.752 3.960 0.075 0.000 0.260 56 G C -0.148 174.817 174.900 0.108 0.000 0.977 56 G CA 0.214 45.406 45.100 0.154 0.000 0.641 56 G HN 0.678 nan 8.290 nan 0.000 0.533 57 E N 1.158 121.409 120.200 0.087 0.000 2.404 57 E HA 0.480 4.875 4.350 0.075 0.000 0.261 57 E C 0.823 177.411 176.600 -0.020 0.000 1.074 57 E CA 0.690 57.101 56.400 0.019 0.000 0.917 57 E CB 0.635 30.313 29.700 -0.036 0.000 0.965 57 E HN 0.479 nan 8.360 nan 0.000 0.433 58 T N -0.774 113.763 114.554 -0.028 0.000 2.916 58 T HA 0.243 4.638 4.350 0.075 0.000 0.292 58 T C 0.546 175.216 174.700 -0.050 0.000 1.064 58 T CA -0.924 61.151 62.100 -0.041 0.000 1.011 58 T CB 1.141 69.993 68.868 -0.027 0.000 1.152 58 T HN 0.313 nan 8.240 nan 0.000 0.510 59 L N 1.635 122.827 121.223 -0.051 0.000 2.046 59 L HA 0.188 4.574 4.340 0.075 0.000 0.208 59 L C 2.721 179.562 176.870 -0.048 0.000 1.077 59 L CA 2.469 57.280 54.840 -0.050 0.000 0.747 59 L CB -1.374 40.658 42.059 -0.045 0.000 0.896 59 L HN 0.944 nan 8.230 nan 0.000 0.432 60 A N -0.610 122.185 122.820 -0.042 0.000 1.902 60 A HA -0.054 4.311 4.320 0.075 0.000 0.217 60 A C 2.327 179.880 177.584 -0.051 0.000 1.181 60 A CA 1.514 53.526 52.037 -0.042 0.000 0.623 60 A CB -1.537 17.444 19.000 -0.033 0.000 0.818 60 A HN 0.522 nan 8.150 nan 0.000 0.443 61 G N -1.263 107.508 108.800 -0.049 0.000 2.408 61 G HA2 -0.105 3.901 3.960 0.075 0.000 0.217 61 G HA3 -0.105 3.901 3.960 0.075 0.000 0.217 61 G C 1.553 176.399 174.900 -0.090 0.000 1.150 61 G CA 1.587 46.652 45.100 -0.059 0.000 0.776 61 G HN 0.429 nan 8.290 nan 0.000 0.542 62 T N 1.376 115.880 114.554 -0.084 0.000 2.777 62 T HA -0.013 4.382 4.350 0.075 0.000 0.266 62 T C 2.424 177.058 174.700 -0.111 0.000 1.040 62 T CA 0.770 62.809 62.100 -0.101 0.000 1.141 62 T CB -0.182 68.641 68.868 -0.075 0.000 0.868 62 T HN 0.132 nan 8.240 nan 0.000 0.444 63 L N 0.691 121.863 121.223 -0.085 0.000 2.017 63 L HA -0.115 4.270 4.340 0.075 0.000 0.208 63 L C 2.839 179.647 176.870 -0.103 0.000 1.073 63 L CA 1.526 56.319 54.840 -0.078 0.000 0.745 63 L CB -0.470 41.555 42.059 -0.056 0.000 0.894 63 L HN 0.344 nan 8.230 nan 0.000 0.432 64 E N -0.372 119.763 120.200 -0.109 0.000 2.051 64 E HA -0.222 4.173 4.350 0.075 0.000 0.192 64 E C 1.985 178.464 176.600 -0.201 0.000 0.991 64 E CA 1.925 58.251 56.400 -0.122 0.000 0.799 64 E CB 0.070 29.710 29.700 -0.099 0.000 0.748 64 E HN 0.404 nan 8.360 nan 0.000 0.449 65 T N 1.353 115.740 114.554 -0.279 0.000 2.746 65 T HA -0.121 4.274 4.350 0.075 0.000 0.267 65 T C 1.913 176.157 174.700 -0.760 0.000 1.039 65 T CA 1.274 63.044 62.100 -0.549 0.000 1.142 65 T CB -0.177 68.355 68.868 -0.560 0.000 0.866 65 T HN 0.199 nan 8.240 nan 0.000 0.444 66 I N 1.042 121.365 120.570 -0.413 0.000 2.226 66 I HA -0.181 4.034 4.170 0.075 0.000 0.245 66 I C 2.604 178.657 176.117 -0.106 0.000 1.100 66 I CA 1.422 62.607 61.300 -0.191 0.000 1.374 66 I CB -0.435 37.532 38.000 -0.056 0.000 1.057 66 I HN 0.366 nan 8.210 nan 0.000 0.413 67 E N 0.797 120.927 120.200 -0.118 0.000 2.110 67 E HA -0.204 4.191 4.350 0.075 0.000 0.193 67 E C 2.338 178.907 176.600 -0.051 0.000 0.988 67 E CA 1.124 57.489 56.400 -0.060 0.000 0.804 67 E CB -0.125 29.539 29.700 -0.061 0.000 0.745 67 E HN 0.498 nan 8.360 nan 0.000 0.458 68 L N 0.083 121.232 121.223 -0.123 0.000 2.056 68 L HA -0.165 4.220 4.340 0.075 0.000 0.207 68 L C 2.384 179.301 176.870 0.078 0.000 1.078 68 L CA 0.831 55.630 54.840 -0.068 0.000 0.749 68 L CB -0.419 41.552 42.059 -0.147 0.000 0.901 68 L HN 0.087 nan 8.230 nan 0.000 0.433 69 F N 0.618 120.547 119.950 -0.035 0.000 2.102 69 F HA -0.095 4.476 4.527 0.072 0.000 0.298 69 F C 2.571 178.341 175.800 -0.050 0.000 1.105 69 F CA 1.008 58.978 58.000 -0.049 0.000 1.239 69 F CB -1.735 37.226 39.000 -0.065 0.000 0.991 69 F HN 0.018 nan 8.300 nan 0.000 0.474 70 G N -0.538 108.359 108.800 0.161 0.000 2.446 70 G HA2 -0.234 3.771 3.960 0.075 0.000 0.217 70 G HA3 -0.234 3.771 3.960 0.075 0.000 0.217 70 G C 1.496 176.422 174.900 0.043 0.000 1.168 70 G CA 0.545 45.687 45.100 0.069 0.000 0.771 70 G HN 0.241 nan 8.290 nan 0.000 0.551 71 Q N 0.199 120.025 119.800 0.043 0.000 2.488 71 Q HA 0.165 4.550 4.340 0.075 0.000 0.211 71 Q C 2.339 178.355 176.000 0.027 0.000 0.967 71 Q CA 0.899 56.719 55.803 0.028 0.000 0.926 71 Q CB -0.054 28.696 28.738 0.020 0.000 0.992 71 Q HN 0.522 nan 8.270 nan 0.000 0.506 72 A N 0.275 123.120 122.820 0.042 0.000 2.303 72 A HA 0.142 4.507 4.320 0.075 0.000 0.217 72 A C 1.565 179.148 177.584 -0.001 0.000 1.205 72 A CA -0.099 51.956 52.037 0.029 0.000 0.875 72 A CB 0.006 19.039 19.000 0.055 0.000 0.910 72 A HN 0.378 nan 8.150 nan 0.000 0.501 73 I N -3.234 117.329 120.570 -0.012 0.000 4.025 73 I HA 0.354 4.569 4.170 0.075 0.000 0.336 73 I C -0.593 175.499 176.117 -0.042 0.000 1.390 73 I CA -0.606 60.668 61.300 -0.043 0.000 1.099 73 I CB 0.080 38.036 38.000 -0.073 0.000 1.049 73 I HN -0.170 nan 8.210 nan 0.000 0.394 74 I N 3.787 124.340 120.570 -0.027 0.000 2.741 74 I HA 0.115 4.330 4.170 0.075 0.000 0.288 74 I C 1.551 177.650 176.117 -0.030 0.000 1.192 74 I CA 1.462 62.744 61.300 -0.029 0.000 1.426 74 I CB -0.330 37.660 38.000 -0.017 0.000 1.367 74 I HN 0.641 nan 8.210 nan 0.000 0.563 75 G N 5.524 114.303 108.800 -0.035 0.000 2.195 75 G HA2 -0.215 3.790 3.960 0.075 0.000 0.246 75 G HA3 -0.215 3.790 3.960 0.075 0.000 0.246 75 G C 0.295 175.175 174.900 -0.032 0.000 0.984 75 G CA -0.341 44.742 45.100 -0.030 0.000 0.633 75 G HN 0.465 nan 8.290 nan 0.000 0.525 76 L N 0.634 121.832 121.223 -0.042 0.000 2.439 76 L HA 0.402 4.787 4.340 0.075 0.000 0.261 76 L C 0.615 177.458 176.870 -0.046 0.000 1.153 76 L CA -0.900 53.912 54.840 -0.046 0.000 0.808 76 L CB 0.676 42.697 42.059 -0.063 0.000 1.126 76 L HN 0.171 nan 8.230 nan 0.000 0.460 77 N N 1.876 120.558 118.700 -0.030 0.000 2.444 77 N HA 0.174 4.959 4.740 0.075 0.000 0.271 77 N C -1.973 173.510 175.510 -0.046 0.000 1.069 77 N CA -1.851 51.197 53.050 -0.003 0.000 0.965 77 N CB 1.803 40.319 38.487 0.048 0.000 1.092 77 N HN 0.210 nan 8.380 nan 0.000 0.476 78 P HA -0.071 nan 4.420 nan 0.000 0.218 78 P C 0.757 177.851 177.300 -0.344 0.000 1.146 78 P CA 1.171 64.119 63.100 -0.253 0.000 0.813 78 P CB 0.036 31.541 31.700 -0.324 0.000 0.778 79 F N -1.402 118.458 119.950 -0.150 0.000 2.502 79 F HA -0.022 4.551 4.527 0.076 0.000 0.298 79 F C 1.413 177.128 175.800 -0.141 0.000 1.111 79 F CA 0.736 58.646 58.000 -0.150 0.000 1.445 79 F CB -0.761 38.181 39.000 -0.097 0.000 1.081 79 F HN -0.124 nan 8.300 nan 0.000 0.558 80 N N 1.290 119.997 118.700 0.012 0.000 3.243 80 N HA -0.027 4.758 4.740 0.075 0.000 0.310 80 N C 1.366 176.810 175.510 -0.111 0.000 1.313 80 N CA 0.109 53.142 53.050 -0.028 0.000 1.204 80 N CB -0.498 37.974 38.487 -0.026 0.000 1.483 80 N HN 0.167 nan 8.380 nan 0.000 0.553 81 I N 0.488 120.960 120.570 -0.164 0.000 2.454 81 I HA -0.165 4.050 4.170 0.075 0.000 0.254 81 I C 1.820 177.768 176.117 -0.282 0.000 1.156 81 I CA 1.283 62.429 61.300 -0.257 0.000 1.433 81 I CB 0.159 37.959 38.000 -0.333 0.000 1.082 81 I HN 0.272 nan 8.210 nan 0.000 0.432 82 E N 0.516 120.598 120.200 -0.196 0.000 2.031 82 E HA -0.286 4.109 4.350 0.075 0.000 0.193 82 E C 2.163 178.719 176.600 -0.074 0.000 0.994 82 E CA 1.313 57.639 56.400 -0.124 0.000 0.800 82 E CB -0.341 29.354 29.700 -0.009 0.000 0.752 82 E HN 0.528 nan 8.360 nan 0.000 0.447 83 K N 0.695 121.053 120.400 -0.069 0.000 2.103 83 K HA -0.053 4.312 4.320 0.075 0.000 0.204 83 K C 2.281 178.821 176.600 -0.099 0.000 1.052 83 K CA 0.544 56.794 56.287 -0.062 0.000 0.945 83 K CB -0.058 32.411 32.500 -0.052 0.000 0.722 83 K HN 0.017 nan 8.250 nan 0.000 0.443 84 I N 0.563 121.044 120.570 -0.148 0.000 2.226 84 I HA -0.303 3.912 4.170 0.075 0.000 0.245 84 I C 2.278 178.212 176.117 -0.306 0.000 1.100 84 I CA 1.192 62.353 61.300 -0.232 0.000 1.374 84 I CB -0.332 37.503 38.000 -0.276 0.000 1.057 84 I HN 0.322 nan 8.210 nan 0.000 0.413 85 H N 0.012 118.945 119.070 -0.227 0.000 2.428 85 H HA -0.136 4.466 4.556 0.077 0.000 0.296 85 H C 2.079 177.326 175.328 -0.136 0.000 1.062 85 H CA 1.333 57.267 56.048 -0.190 0.000 1.350 85 H CB 0.071 29.750 29.762 -0.138 0.000 1.403 85 H HN 0.458 nan 8.280 nan 0.000 0.533 86 E N 0.906 121.104 120.200 -0.002 0.000 2.051 86 E HA -0.124 4.271 4.350 0.075 0.000 0.192 86 E C 2.274 178.849 176.600 -0.041 0.000 0.991 86 E CA 1.140 57.537 56.400 -0.004 0.000 0.799 86 E CB 0.185 29.883 29.700 -0.004 0.000 0.748 86 E HN 0.084 nan 8.360 nan 0.000 0.449 87 V N 1.243 121.106 119.914 -0.084 0.000 2.287 87 V HA -0.310 3.855 4.120 0.075 0.000 0.248 87 V C 2.514 178.531 176.094 -0.127 0.000 1.053 87 V CA 2.126 64.373 62.300 -0.088 0.000 1.027 87 V CB -0.453 31.309 31.823 -0.102 0.000 0.646 87 V HN 0.397 nan 8.190 nan 0.000 0.447 88 M N -0.522 118.895 119.600 -0.305 0.000 2.117 88 M HA -0.169 4.356 4.480 0.075 0.000 0.262 88 M C 1.927 178.125 176.300 -0.169 0.000 1.065 88 M CA 1.709 56.675 55.300 -0.556 0.000 1.114 88 M CB -0.678 31.240 32.600 -1.137 0.000 1.361 88 M HN 0.308 nan 8.290 nan 0.000 0.408 89 D N 0.418 120.772 120.400 -0.077 0.000 2.219 89 D HA -0.128 4.557 4.640 0.075 0.000 0.205 89 D C 1.841 178.178 176.300 0.062 0.000 0.970 89 D CA 1.126 55.147 54.000 0.035 0.000 0.851 89 D CB -0.198 40.637 40.800 0.057 0.000 0.943 89 D HN 0.350 nan 8.370 nan 0.000 0.488 90 K N 0.227 120.652 120.400 0.041 0.000 2.228 90 K HA 0.034 4.400 4.320 0.075 0.000 0.202 90 K C 2.030 178.678 176.600 0.081 0.000 1.051 90 K CA 0.314 56.632 56.287 0.053 0.000 0.960 90 K CB 0.173 32.692 32.500 0.033 0.000 0.743 90 K HN 0.065 nan 8.250 nan 0.000 0.458 91 I N -0.249 120.392 120.570 0.117 0.000 2.277 91 I HA -0.101 4.114 4.170 0.075 0.000 0.243 91 I C 0.983 177.213 176.117 0.189 0.000 1.094 91 I CA 0.439 61.844 61.300 0.176 0.000 1.393 91 I CB 0.246 38.433 38.000 0.311 0.000 1.078 91 I HN -0.009 nan 8.210 nan 0.000 0.417 92 S N -0.405 115.446 115.700 0.251 0.000 2.561 92 S HA 0.596 5.111 4.470 0.075 0.000 0.303 92 S C 0.488 175.206 174.600 0.198 0.000 1.110 92 S CA -0.424 57.906 58.200 0.217 0.000 1.034 92 S CB 1.801 65.163 63.200 0.269 0.000 1.010 92 S HN 0.211 nan 8.310 nan 0.000 0.482 93 A N 3.681 126.609 122.820 0.180 0.000 2.119 93 A HA 0.340 4.705 4.320 0.075 0.000 0.217 93 A C 0.247 178.019 177.584 0.313 0.000 1.153 93 A CA 0.677 52.831 52.037 0.194 0.000 0.692 93 A CB -0.234 18.857 19.000 0.151 0.000 0.799 93 A HN 0.985 nan 8.150 nan 0.000 0.458 94 F N -1.812 118.206 119.950 0.113 0.000 3.102 94 F HA 0.497 5.070 4.527 0.077 0.000 0.359 94 F C -0.640 175.237 175.800 0.128 0.000 1.243 94 F CA -0.344 57.730 58.000 0.123 0.000 1.215 94 F CB 0.832 39.896 39.000 0.106 0.000 1.549 94 F HN 0.133 nan 8.300 nan 0.000 0.657 95 A N 7.522 130.121 122.820 -0.368 0.000 3.208 95 A HA 0.397 4.762 4.320 0.075 0.000 0.252 95 A C -2.466 174.978 177.584 -0.232 0.000 1.225 95 A CA -0.577 51.275 52.037 -0.307 0.000 0.980 95 A CB -0.050 18.932 19.000 -0.030 0.000 1.414 95 A HN 0.373 nan 8.150 nan 0.000 0.721 96 P HA -0.213 nan 4.420 nan 0.000 0.216 96 P C 1.519 178.762 177.300 -0.096 0.000 1.150 96 P CA 2.046 65.027 63.100 -0.197 0.000 0.843 96 P CB 0.260 31.819 31.700 -0.236 0.000 0.787 97 A N 0.357 123.105 122.820 -0.119 0.000 1.897 97 A HA 0.087 4.452 4.320 0.075 0.000 0.215 97 A C 2.513 180.094 177.584 -0.006 0.000 1.181 97 A CA 1.771 53.770 52.037 -0.063 0.000 0.620 97 A CB -1.404 17.547 19.000 -0.081 0.000 0.821 97 A HN 0.229 nan 8.150 nan 0.000 0.443 98 A N 0.101 122.932 122.820 0.018 0.000 1.898 98 A HA -0.117 4.248 4.320 0.075 0.000 0.216 98 A C 2.096 179.843 177.584 0.271 0.000 1.181 98 A CA 1.683 53.784 52.037 0.107 0.000 0.620 98 A CB -0.392 18.612 19.000 0.007 0.000 0.819 98 A HN 0.520 nan 8.150 nan 0.000 0.442 99 K N -0.174 120.385 120.400 0.265 0.000 2.057 99 K HA -0.038 4.327 4.320 0.075 0.000 0.207 99 K C 2.292 178.913 176.600 0.035 0.000 1.049 99 K CA 1.088 57.423 56.287 0.079 0.000 0.931 99 K CB -0.325 32.196 32.500 0.034 0.000 0.714 99 K HN 0.424 nan 8.250 nan 0.000 0.440 100 A N 1.717 124.576 122.820 0.064 0.000 1.902 100 A HA -0.120 4.245 4.320 0.075 0.000 0.217 100 A C 2.407 180.020 177.584 0.049 0.000 1.181 100 A CA 1.794 53.868 52.037 0.062 0.000 0.623 100 A CB -0.690 18.327 19.000 0.028 0.000 0.818 100 A HN 0.328 nan 8.150 nan 0.000 0.443 101 A N 0.143 122.990 122.820 0.045 0.000 1.883 101 A HA -0.118 4.247 4.320 0.075 0.000 0.217 101 A C 2.057 179.660 177.584 0.031 0.000 1.186 101 A CA 1.760 53.822 52.037 0.040 0.000 0.624 101 A CB -0.517 18.508 19.000 0.043 0.000 0.822 101 A HN 0.416 nan 8.150 nan 0.000 0.444 102 I N 0.374 120.959 120.570 0.025 0.000 2.163 102 I HA -0.193 4.022 4.170 0.075 0.000 0.240 102 I C 2.371 178.450 176.117 -0.063 0.000 1.081 102 I CA 1.876 63.157 61.300 -0.033 0.000 1.353 102 I CB -1.372 36.577 38.000 -0.084 0.000 1.054 102 I HN 0.495 nan 8.210 nan 0.000 0.407 103 D N 1.421 121.788 120.400 -0.054 0.000 2.106 103 D HA -0.219 4.466 4.640 0.075 0.000 0.191 103 D C 2.284 178.701 176.300 0.194 0.000 0.997 103 D CA 1.595 55.635 54.000 0.067 0.000 0.834 103 D CB -0.036 40.898 40.800 0.224 0.000 0.956 103 D HN 0.330 nan 8.370 nan 0.000 0.448 104 I N 1.219 121.871 120.570 0.137 0.000 2.163 104 I HA -0.272 3.943 4.170 0.075 0.000 0.243 104 I C 2.811 178.983 176.117 0.092 0.000 1.085 104 I CA 1.248 62.625 61.300 0.128 0.000 1.347 104 I CB -0.343 37.698 38.000 0.068 0.000 1.044 104 I HN 0.022 nan 8.210 nan 0.000 0.408 105 A N -0.178 122.661 122.820 0.031 0.000 1.908 105 A HA -0.253 4.112 4.320 0.075 0.000 0.218 105 A C 2.447 179.986 177.584 -0.075 0.000 1.181 105 A CA 1.977 53.999 52.037 -0.025 0.000 0.627 105 A CB -1.277 17.685 19.000 -0.064 0.000 0.818 105 A HN 0.561 nan 8.150 nan 0.000 0.445 106 C N -2.363 116.876 119.300 -0.102 0.000 2.429 106 C HA -0.095 4.410 4.460 0.075 0.000 0.277 106 C C 2.488 177.303 174.990 -0.291 0.000 1.262 106 C CA 0.942 59.822 59.018 -0.230 0.000 1.733 106 C CB -1.649 25.912 27.740 -0.298 0.000 2.010 106 C HN 0.711 nan 8.230 nan 0.000 0.483 107 Y N 0.755 120.965 120.300 -0.150 0.000 2.293 107 Y HA -0.160 4.434 4.550 0.074 0.000 0.291 107 Y C 2.283 178.086 175.900 -0.161 0.000 1.137 107 Y CA 1.890 59.898 58.100 -0.153 0.000 1.202 107 Y CB -0.385 38.028 38.460 -0.077 0.000 0.990 107 Y HN 0.325 nan 8.280 nan 0.000 0.537 108 D N 0.129 120.535 120.400 0.010 0.000 2.117 108 D HA -0.163 4.522 4.640 0.075 0.000 0.197 108 D C 2.020 178.274 176.300 -0.078 0.000 0.987 108 D CA 1.233 55.218 54.000 -0.026 0.000 0.829 108 D CB -0.234 40.576 40.800 0.017 0.000 0.961 108 D HN 0.282 nan 8.370 nan 0.000 0.460 109 L N -0.371 120.769 121.223 -0.138 0.000 2.046 109 L HA -0.135 4.250 4.340 0.075 0.000 0.208 109 L C 2.742 179.464 176.870 -0.246 0.000 1.077 109 L CA 0.791 55.526 54.840 -0.176 0.000 0.747 109 L CB -0.318 41.613 42.059 -0.214 0.000 0.896 109 L HN 0.132 nan 8.230 nan 0.000 0.432 110 M N -0.720 118.615 119.600 -0.442 0.000 2.080 110 M HA -0.177 4.348 4.480 0.075 0.000 0.260 110 M C 2.334 178.559 176.300 -0.124 0.000 1.068 110 M CA 2.080 56.969 55.300 -0.685 0.000 1.109 110 M CB -0.994 31.104 32.600 -0.835 0.000 1.342 110 M HN 0.377 nan 8.290 nan 0.000 0.405 111 G N -0.367 108.386 108.800 -0.078 0.000 2.446 111 G HA2 -0.237 3.768 3.960 0.075 0.000 0.217 111 G HA3 -0.237 3.768 3.960 0.075 0.000 0.217 111 G C 1.382 176.284 174.900 0.003 0.000 1.168 111 G CA 0.669 45.760 45.100 -0.015 0.000 0.771 111 G HN 0.505 nan 8.290 nan 0.000 0.551 112 Q N -0.221 119.570 119.800 -0.014 0.000 2.084 112 Q HA -0.097 4.288 4.340 0.075 0.000 0.202 112 Q C 2.510 178.530 176.000 0.033 0.000 0.978 112 Q CA 1.496 57.302 55.803 0.005 0.000 0.844 112 Q CB -0.129 28.606 28.738 -0.005 0.000 0.898 112 Q HN 0.371 nan 8.270 nan 0.000 0.426 113 K N 1.006 121.442 120.400 0.059 0.000 2.057 113 K HA -0.087 4.278 4.320 0.075 0.000 0.207 113 K C 1.693 178.371 176.600 0.130 0.000 1.049 113 K CA 1.488 57.848 56.287 0.122 0.000 0.931 113 K CB -0.343 32.310 32.500 0.256 0.000 0.714 113 K HN 0.165 nan 8.250 nan 0.000 0.440 114 A N 0.050 122.971 122.820 0.168 0.000 2.119 114 A HA -0.001 4.364 4.320 0.075 0.000 0.216 114 A C 0.070 177.686 177.584 0.054 0.000 1.152 114 A CA 0.878 52.985 52.037 0.117 0.000 0.708 114 A CB -0.281 18.815 19.000 0.160 0.000 0.805 114 A HN 0.507 nan 8.150 nan 0.000 0.460 115 Q N -1.710 118.116 119.800 0.043 0.000 2.470 115 Q HA -0.145 4.240 4.340 0.075 0.000 0.294 115 Q C -1.187 174.816 176.000 0.005 0.000 1.356 115 Q CA 0.642 56.457 55.803 0.020 0.000 0.805 115 Q CB -1.793 26.956 28.738 0.018 0.000 1.157 115 Q HN 0.636 nan 8.270 nan 0.000 0.431 116 L N -0.905 120.314 121.223 -0.007 0.000 2.434 116 L HA 0.594 4.979 4.340 0.075 0.000 0.260 116 L C -2.403 174.407 176.870 -0.100 0.000 0.983 116 L CA -2.330 52.481 54.840 -0.049 0.000 0.820 116 L CB 2.250 44.287 42.059 -0.038 0.000 1.361 116 L HN -0.176 nan 8.230 nan 0.000 0.410 117 P HA 0.030 nan 4.420 nan 0.000 0.268 117 P C 0.413 177.544 177.300 -0.282 0.000 1.205 117 P CA -0.335 62.610 63.100 -0.259 0.000 0.771 117 P CB 0.748 32.096 31.700 -0.587 0.000 0.858 118 L N 4.689 125.801 121.223 -0.185 0.000 2.079 118 L HA -0.215 4.170 4.340 0.075 0.000 0.210 118 L C 2.001 178.921 176.870 0.083 0.000 1.081 118 L CA 1.940 56.721 54.840 -0.098 0.000 0.752 118 L CB -1.607 40.273 42.059 -0.298 0.000 0.896 118 L HN 0.462 nan 8.230 nan 0.000 0.433 119 Y N -1.887 118.657 120.300 0.406 0.000 2.403 119 Y HA -0.146 4.449 4.550 0.075 0.000 0.291 119 Y C 2.131 178.116 175.900 0.142 0.000 1.143 119 Y CA 1.090 59.328 58.100 0.231 0.000 1.257 119 Y CB -1.168 37.375 38.460 0.137 0.000 0.984 119 Y HN 0.268 nan 8.280 nan 0.000 0.550 120 Q N 0.775 120.449 119.800 -0.210 0.000 2.096 120 Q HA 0.010 4.395 4.340 0.075 0.000 0.197 120 Q C 2.380 178.404 176.000 0.041 0.000 0.964 120 Q CA 1.211 56.985 55.803 -0.048 0.000 0.838 120 Q CB -0.278 28.359 28.738 -0.169 0.000 0.906 120 Q HN 0.602 nan 8.270 nan 0.000 0.444 121 L N 0.339 121.581 121.223 0.031 0.000 2.141 121 L HA -0.109 4.276 4.340 0.075 0.000 0.209 121 L C 2.009 178.952 176.870 0.122 0.000 1.094 121 L CA 0.728 55.624 54.840 0.093 0.000 0.763 121 L CB -0.227 41.905 42.059 0.121 0.000 0.908 121 L HN 0.147 nan 8.230 nan 0.000 0.437 122 L N -1.212 120.082 121.223 0.119 0.000 2.591 122 L HA 0.181 4.566 4.340 0.075 0.000 0.228 122 L C 1.416 178.347 176.870 0.102 0.000 1.133 122 L CA 0.652 55.555 54.840 0.105 0.000 0.880 122 L CB -0.001 42.100 42.059 0.070 0.000 1.033 122 L HN 0.416 nan 8.230 nan 0.000 0.450 123 G N -1.774 107.100 108.800 0.124 0.000 3.465 123 G HA2 -0.085 3.920 3.960 0.075 0.000 0.219 123 G HA3 -0.085 3.920 3.960 0.075 0.000 0.219 123 G C 0.927 175.930 174.900 0.172 0.000 0.984 123 G CA -0.124 45.049 45.100 0.123 0.000 0.864 123 G HN 0.233 nan 8.290 nan 0.000 0.485 124 G N -0.221 108.712 108.800 0.222 0.000 2.233 124 G HA2 -0.372 3.633 3.960 0.075 0.000 0.270 124 G HA3 -0.372 3.633 3.960 0.075 0.000 0.270 124 G C 0.890 175.937 174.900 0.246 0.000 1.011 124 G CA 1.338 46.597 45.100 0.266 0.000 0.762 124 G HN 1.241 nan 8.290 nan 0.000 0.511 125 Y N 0.502 120.851 120.300 0.082 0.000 2.293 125 Y HA 0.242 4.837 4.550 0.075 0.000 0.291 125 Y C 1.332 177.235 175.900 0.004 0.000 1.137 125 Y CA 1.791 59.913 58.100 0.037 0.000 1.202 125 Y CB 0.400 38.873 38.460 0.022 0.000 0.990 125 Y HN 0.379 nan 8.280 nan 0.000 0.537 126 D N -2.298 118.115 120.400 0.022 0.000 2.665 126 D HA 0.127 4.812 4.640 0.075 0.000 0.287 126 D C -1.007 175.084 176.300 -0.349 0.000 1.266 126 D CA -0.324 53.584 54.000 -0.153 0.000 0.830 126 D CB 0.662 41.388 40.800 -0.123 0.000 1.356 126 D HN 0.112 nan 8.370 nan 0.000 0.437 127 N N 0.151 118.547 118.700 -0.506 0.000 2.291 127 N HA 0.131 4.916 4.740 0.075 0.000 0.244 127 N C -0.555 174.606 175.510 -0.582 0.000 1.216 127 N CA -0.235 52.215 53.050 -0.999 0.000 0.879 127 N CB 0.373 38.372 38.487 -0.813 0.000 1.167 127 N HN 0.527 nan 8.380 nan 0.000 0.515 128 Q N -2.117 117.469 119.800 -0.356 0.000 2.687 128 Q HA 0.616 5.001 4.340 0.075 0.000 0.295 128 Q C -2.020 173.898 176.000 -0.137 0.000 0.920 128 Q CA -1.157 54.514 55.803 -0.220 0.000 0.766 128 Q CB 1.718 30.360 28.738 -0.160 0.000 1.467 128 Q HN -0.093 nan 8.270 nan 0.000 0.415 129 V N 1.163 121.025 119.914 -0.086 0.000 2.888 129 V HA 0.630 4.795 4.120 0.075 0.000 0.309 129 V C -1.663 174.427 176.094 -0.007 0.000 1.114 129 V CA -0.800 61.477 62.300 -0.037 0.000 0.940 129 V CB 2.100 33.907 31.823 -0.025 0.000 1.021 129 V HN 0.816 nan 8.190 nan 0.000 0.426 130 I N 5.113 125.691 120.570 0.012 0.000 2.321 130 I HA 0.410 4.625 4.170 0.075 0.000 0.291 130 I C 0.261 176.426 176.117 0.081 0.000 0.998 130 I CA -0.113 61.207 61.300 0.034 0.000 1.227 130 I CB 1.784 39.795 38.000 0.018 0.000 1.368 130 I HN 0.713 nan 8.210 nan 0.000 0.466 131 T N 3.840 118.483 114.554 0.148 0.000 2.945 131 T HA 0.356 4.751 4.350 0.075 0.000 0.286 131 T C -0.385 174.503 174.700 0.315 0.000 1.025 131 T CA -0.680 61.542 62.100 0.202 0.000 1.039 131 T CB 1.266 70.270 68.868 0.227 0.000 1.068 131 T HN 0.695 nan 8.240 nan 0.000 0.497 132 D N 1.740 122.282 120.400 0.237 0.000 2.511 132 D HA 0.497 5.182 4.640 0.075 0.000 0.276 132 D C -0.369 176.031 176.300 0.166 0.000 1.220 132 D CA -0.598 53.541 54.000 0.231 0.000 1.077 132 D CB 0.502 41.370 40.800 0.114 0.000 1.126 132 D HN 0.584 nan 8.370 nan 0.000 0.583 133 I N -1.442 119.090 120.570 -0.063 0.000 2.656 133 I HA 0.304 4.519 4.170 0.075 0.000 0.292 133 I C -1.202 174.864 176.117 -0.085 0.000 1.144 133 I CA -0.457 60.724 61.300 -0.197 0.000 1.038 133 I CB 2.050 39.553 38.000 -0.828 0.000 1.244 133 I HN 0.328 nan 8.210 nan 0.000 0.420 134 T N 7.595 122.154 114.554 0.008 0.000 2.856 134 T HA 0.493 4.888 4.350 0.075 0.000 0.292 134 T C -0.265 174.599 174.700 0.273 0.000 0.980 134 T CA -0.299 61.875 62.100 0.123 0.000 1.091 134 T CB 0.816 69.774 68.868 0.150 0.000 0.936 134 T HN 0.324 nan 8.240 nan 0.000 0.503 135 L N 2.663 123.981 121.223 0.159 0.000 2.296 135 L HA 0.554 4.939 4.340 0.075 0.000 0.286 135 L C 1.140 177.941 176.870 -0.114 0.000 1.023 135 L CA -0.942 53.922 54.840 0.040 0.000 0.812 135 L CB 1.192 43.237 42.059 -0.024 0.000 1.223 135 L HN 0.734 nan 8.230 nan 0.000 0.421 136 G N 3.226 111.682 108.800 -0.573 0.000 2.606 136 G HA2 0.400 4.405 3.960 0.075 0.000 0.252 136 G HA3 0.400 4.405 3.960 0.075 0.000 0.252 136 G C 0.047 174.725 174.900 -0.369 0.000 1.206 136 G CA -0.689 43.923 45.100 -0.812 0.000 0.861 136 G HN 0.496 nan 8.290 nan 0.000 0.561 137 I N 1.230 121.642 120.570 -0.263 0.000 2.683 137 I HA 0.083 4.298 4.170 0.075 0.000 0.286 137 I C 0.289 176.320 176.117 -0.144 0.000 1.175 137 I CA 0.807 62.015 61.300 -0.154 0.000 1.429 137 I CB 0.441 38.376 38.000 -0.109 0.000 1.371 137 I HN 0.421 nan 8.210 nan 0.000 0.569 138 D N 4.461 124.800 120.400 -0.102 0.000 2.851 138 D HA 0.168 4.853 4.640 0.075 0.000 0.339 138 D C -0.945 175.321 176.300 -0.056 0.000 1.347 138 D CA -0.507 53.443 54.000 -0.083 0.000 0.888 138 D CB 1.447 42.190 40.800 -0.095 0.000 1.431 138 D HN 0.256 nan 8.370 nan 0.000 0.509 139 E N 0.780 120.952 120.200 -0.046 0.000 2.398 139 E HA 0.167 4.562 4.350 0.075 0.000 0.263 139 E C -1.620 174.959 176.600 -0.036 0.000 1.046 139 E CA -1.174 55.205 56.400 -0.035 0.000 0.908 139 E CB 0.765 30.448 29.700 -0.029 0.000 0.963 139 E HN 0.156 nan 8.360 nan 0.000 0.431 140 P HA -0.230 nan 4.420 nan 0.000 0.214 140 P C 0.915 178.196 177.300 -0.031 0.000 1.169 140 P CA 1.856 64.936 63.100 -0.034 0.000 0.908 140 P CB 0.123 31.803 31.700 -0.033 0.000 0.791 141 N N -0.785 117.900 118.700 -0.026 0.000 2.223 141 N HA -0.117 4.668 4.740 0.075 0.000 0.185 141 N C 1.380 176.876 175.510 -0.024 0.000 1.016 141 N CA 1.430 54.467 53.050 -0.022 0.000 0.863 141 N CB -1.664 36.813 38.487 -0.016 0.000 0.983 141 N HN 0.060 nan 8.380 nan 0.000 0.429 142 V N 1.033 120.931 119.914 -0.028 0.000 2.283 142 V HA -0.127 4.038 4.120 0.075 0.000 0.243 142 V C 2.520 178.591 176.094 -0.037 0.000 1.039 142 V CA 1.734 64.015 62.300 -0.032 0.000 1.016 142 V CB -0.599 31.201 31.823 -0.038 0.000 0.650 142 V HN 0.252 nan 8.190 nan 0.000 0.449 143 M N 0.083 119.656 119.600 -0.045 0.000 2.108 143 M HA -0.192 4.333 4.480 0.075 0.000 0.261 143 M C 2.395 178.673 176.300 -0.036 0.000 1.066 143 M CA 2.190 57.461 55.300 -0.049 0.000 1.107 143 M CB -0.667 31.901 32.600 -0.053 0.000 1.356 143 M HN 0.422 nan 8.290 nan 0.000 0.406 144 A N -0.117 122.684 122.820 -0.032 0.000 1.902 144 A HA -0.256 4.109 4.320 0.075 0.000 0.217 144 A C 2.019 179.592 177.584 -0.020 0.000 1.181 144 A CA 2.009 54.030 52.037 -0.027 0.000 0.623 144 A CB -0.853 18.132 19.000 -0.025 0.000 0.818 144 A HN 0.609 nan 8.150 nan 0.000 0.443 145 Q N -0.669 119.120 119.800 -0.018 0.000 2.079 145 Q HA -0.180 4.206 4.340 0.075 0.000 0.200 145 Q C 1.784 177.778 176.000 -0.010 0.000 0.974 145 Q CA 1.499 57.295 55.803 -0.012 0.000 0.840 145 Q CB -0.054 28.677 28.738 -0.012 0.000 0.898 145 Q HN 0.408 nan 8.270 nan 0.000 0.430 146 K N 0.127 120.517 120.400 -0.016 0.000 2.148 146 K HA -0.065 4.300 4.320 0.075 0.000 0.204 146 K C 1.923 178.516 176.600 -0.011 0.000 1.050 146 K CA 1.006 57.285 56.287 -0.014 0.000 0.942 146 K CB -0.300 32.184 32.500 -0.026 0.000 0.724 146 K HN 0.318 nan 8.250 nan 0.000 0.446 147 A N 1.032 123.843 122.820 -0.014 0.000 1.902 147 A HA -0.113 4.252 4.320 0.075 0.000 0.217 147 A C 2.481 180.069 177.584 0.007 0.000 1.181 147 A CA 1.456 53.488 52.037 -0.008 0.000 0.623 147 A CB -0.623 18.369 19.000 -0.014 0.000 0.818 147 A HN 0.049 nan 8.150 nan 0.000 0.443 148 V N 0.125 120.042 119.914 0.005 0.000 2.343 148 V HA -0.294 3.871 4.120 0.075 0.000 0.247 148 V C 2.424 178.532 176.094 0.023 0.000 1.051 148 V CA 2.370 64.677 62.300 0.012 0.000 1.036 148 V CB -0.879 30.948 31.823 0.006 0.000 0.654 148 V HN 0.645 nan 8.190 nan 0.000 0.451 149 E N -0.096 120.116 120.200 0.019 0.000 2.038 149 E HA -0.234 4.161 4.350 0.075 0.000 0.195 149 E C 2.341 178.973 176.600 0.053 0.000 1.000 149 E CA 1.283 57.699 56.400 0.027 0.000 0.803 149 E CB -0.169 29.542 29.700 0.017 0.000 0.750 149 E HN 0.420 nan 8.360 nan 0.000 0.448 150 K N 0.486 120.917 120.400 0.051 0.000 2.103 150 K HA -0.109 4.257 4.320 0.075 0.000 0.207 150 K C 2.192 178.931 176.600 0.232 0.000 1.048 150 K CA 0.738 57.089 56.287 0.106 0.000 0.930 150 K CB -0.678 31.796 32.500 -0.044 0.000 0.716 150 K HN 0.086 nan 8.250 nan 0.000 0.444 151 V N 1.740 121.736 119.914 0.136 0.000 2.515 151 V HA -0.183 3.982 4.120 0.075 0.000 0.250 151 V C 2.485 178.630 176.094 0.085 0.000 1.058 151 V CA 1.531 63.906 62.300 0.125 0.000 1.064 151 V CB -0.416 31.450 31.823 0.071 0.000 0.675 151 V HN 0.360 nan 8.190 nan 0.000 0.461 152 K N -0.018 120.422 120.400 0.066 0.000 2.283 152 K HA -0.047 4.318 4.320 0.075 0.000 0.202 152 K C 1.853 178.468 176.600 0.025 0.000 1.048 152 K CA 0.993 57.301 56.287 0.034 0.000 0.948 152 K CB -0.075 32.440 32.500 0.026 0.000 0.742 152 K HN 0.422 nan 8.250 nan 0.000 0.458 153 L N -0.398 120.865 121.223 0.068 0.000 2.552 153 L HA 0.054 4.439 4.340 0.075 0.000 0.227 153 L C 1.153 177.954 176.870 -0.116 0.000 1.146 153 L CA 0.729 55.586 54.840 0.029 0.000 0.858 153 L CB 0.100 42.258 42.059 0.165 0.000 0.969 153 L HN 0.579 nan 8.230 nan 0.000 0.451 154 G N -0.946 107.804 108.800 -0.084 0.000 2.184 154 G HA2 -0.251 3.754 3.960 0.075 0.000 0.206 154 G HA3 -0.251 3.754 3.960 0.075 0.000 0.206 154 G C 0.055 174.808 174.900 -0.244 0.000 0.995 154 G CA -0.701 44.287 45.100 -0.187 0.000 0.651 154 G HN 0.118 nan 8.290 nan 0.000 0.511 155 F N 1.790 121.725 119.950 -0.026 0.000 2.467 155 F HA 0.427 4.999 4.527 0.074 0.000 0.362 155 F C 1.123 176.926 175.800 0.005 0.000 1.090 155 F CA -0.139 57.856 58.000 -0.007 0.000 1.202 155 F CB 1.002 40.002 39.000 -0.000 0.000 1.113 155 F HN -0.071 nan 8.300 nan 0.000 0.541 156 D N 1.196 121.688 120.400 0.154 0.000 2.379 156 D HA 0.059 4.744 4.640 0.075 0.000 0.208 156 D C 0.044 176.414 176.300 0.116 0.000 1.065 156 D CA 0.641 54.703 54.000 0.104 0.000 0.848 156 D CB 0.547 41.381 40.800 0.057 0.000 0.949 156 D HN 0.381 nan 8.370 nan 0.000 0.509 157 T N 1.068 115.719 114.554 0.161 0.000 2.881 157 T HA 0.498 4.893 4.350 0.075 0.000 0.291 157 T C -0.175 174.597 174.700 0.120 0.000 0.990 157 T CA -0.514 61.661 62.100 0.125 0.000 0.976 157 T CB 1.885 70.822 68.868 0.115 0.000 0.970 157 T HN -0.144 nan 8.240 nan 0.000 0.438 158 L N 2.741 124.008 121.223 0.072 0.000 2.346 158 L HA 0.606 4.991 4.340 0.075 0.000 0.276 158 L C 0.076 176.964 176.870 0.031 0.000 1.006 158 L CA -1.014 53.846 54.840 0.034 0.000 0.817 158 L CB 2.014 44.084 42.059 0.019 0.000 1.272 158 L HN 0.410 nan 8.230 nan 0.000 0.421 159 K N 4.024 124.438 120.400 0.023 0.000 2.263 159 K HA 0.533 4.898 4.320 0.075 0.000 0.272 159 K C -0.956 175.661 176.600 0.029 0.000 1.033 159 K CA -0.403 55.902 56.287 0.029 0.000 0.884 159 K CB 0.803 33.322 32.500 0.031 0.000 1.107 159 K HN 0.524 nan 8.250 nan 0.000 0.460 160 I N 5.138 125.719 120.570 0.019 0.000 2.315 160 I HA 0.192 4.407 4.170 0.075 0.000 0.291 160 I C 0.185 176.299 176.117 -0.005 0.000 1.006 160 I CA -0.834 60.471 61.300 0.007 0.000 1.265 160 I CB 1.157 39.161 38.000 0.007 0.000 1.387 160 I HN 0.358 nan 8.210 nan 0.000 0.475 161 K N 6.340 126.731 120.400 -0.015 0.000 2.249 161 K HA 0.563 4.928 4.320 0.075 0.000 0.280 161 K C -0.349 176.218 176.600 -0.055 0.000 1.033 161 K CA -0.257 56.006 56.287 -0.040 0.000 0.946 161 K CB 1.983 34.463 32.500 -0.033 0.000 1.005 161 K HN 0.532 nan 8.250 nan 0.000 0.469 162 V N -2.522 117.339 119.914 -0.088 0.000 3.182 162 V HA 0.916 5.081 4.120 0.075 0.000 0.308 162 V C 0.355 176.378 176.094 -0.118 0.000 1.240 162 V CA -0.382 61.893 62.300 -0.043 0.000 1.063 162 V CB 1.805 33.671 31.823 0.071 0.000 1.076 162 V HN 0.809 nan 8.190 nan 0.000 0.446 163 G N 0.023 108.826 108.800 0.006 0.000 2.207 163 G HA2 0.022 4.027 3.960 0.075 0.000 0.193 163 G HA3 0.022 4.027 3.960 0.075 0.000 0.193 163 G C 0.296 175.228 174.900 0.053 0.000 1.050 163 G CA 0.703 45.783 45.100 -0.033 0.000 0.780 163 G HN 1.867 nan 8.290 nan 0.000 0.504 164 T N -2.230 112.384 114.554 0.099 0.000 3.023 164 T HA 0.580 4.975 4.350 0.075 0.000 0.253 164 T C 1.058 175.814 174.700 0.093 0.000 1.038 164 T CA 0.637 62.776 62.100 0.065 0.000 0.962 164 T CB 1.470 70.356 68.868 0.030 0.000 1.018 164 T HN 1.976 nan 8.240 nan 0.000 0.521 165 G N 1.434 110.331 108.800 0.161 0.000 2.226 165 G HA2 0.260 4.265 3.960 0.075 0.000 0.257 165 G HA3 0.260 4.265 3.960 0.075 0.000 0.257 165 G C 0.306 175.254 174.900 0.080 0.000 1.732 165 G CA -0.392 44.774 45.100 0.111 0.000 0.914 165 G HN 0.500 nan 8.290 nan 0.000 0.742 166 I N -0.827 119.708 120.570 -0.058 0.000 2.315 166 I HA -0.112 4.103 4.170 0.075 0.000 0.251 166 I C 1.923 177.966 176.117 -0.124 0.000 1.125 166 I CA 1.702 62.867 61.300 -0.225 0.000 1.392 166 I CB -0.055 37.669 38.000 -0.460 0.000 1.065 166 I HN 0.522 nan 8.210 nan 0.000 0.424 167 E N 1.869 122.022 120.200 -0.079 0.000 2.023 167 E HA -0.232 4.163 4.350 0.075 0.000 0.196 167 E C 2.364 178.940 176.600 -0.040 0.000 1.003 167 E CA 2.008 58.373 56.400 -0.059 0.000 0.809 167 E CB -0.204 29.472 29.700 -0.040 0.000 0.755 167 E HN 0.640 nan 8.360 nan 0.000 0.449 168 A N 1.276 124.088 122.820 -0.013 0.000 1.930 168 A HA -0.160 4.205 4.320 0.075 0.000 0.217 168 A C 1.829 179.418 177.584 0.008 0.000 1.175 168 A CA 1.630 53.665 52.037 -0.004 0.000 0.627 168 A CB -0.343 18.662 19.000 0.007 0.000 0.815 168 A HN 0.160 nan 8.150 nan 0.000 0.443 169 D N 0.199 120.629 120.400 0.050 0.000 2.144 169 D HA -0.115 4.570 4.640 0.075 0.000 0.199 169 D C 1.820 178.142 176.300 0.037 0.000 0.984 169 D CA 1.080 55.144 54.000 0.106 0.000 0.834 169 D CB -0.300 40.687 40.800 0.312 0.000 0.955 169 D HN 0.531 nan 8.370 nan 0.000 0.465 170 I N 1.068 121.617 120.570 -0.034 0.000 2.315 170 I HA -0.213 4.002 4.170 0.075 0.000 0.248 170 I C 2.453 178.490 176.117 -0.133 0.000 1.117 170 I CA 0.821 62.059 61.300 -0.104 0.000 1.404 170 I CB -0.154 37.767 38.000 -0.131 0.000 1.071 170 I HN -0.083 nan 8.210 nan 0.000 0.419 171 A N 0.887 123.653 122.820 -0.091 0.000 1.930 171 A HA -0.176 4.189 4.320 0.075 0.000 0.217 171 A C 2.380 179.915 177.584 -0.081 0.000 1.175 171 A CA 1.256 53.241 52.037 -0.088 0.000 0.627 171 A CB -0.479 18.489 19.000 -0.054 0.000 0.815 171 A HN 0.307 nan 8.150 nan 0.000 0.443 172 R N -0.617 119.849 120.500 -0.056 0.000 2.073 172 R HA -0.097 4.288 4.340 0.075 0.000 0.234 172 R C 2.049 178.310 176.300 -0.065 0.000 1.134 172 R CA 1.588 57.660 56.100 -0.047 0.000 0.952 172 R CB -0.670 29.616 30.300 -0.022 0.000 0.850 172 R HN 0.392 nan 8.270 nan 0.000 0.433 173 V N 1.655 121.522 119.914 -0.079 0.000 2.343 173 V HA -0.257 3.908 4.120 0.075 0.000 0.247 173 V C 2.157 178.147 176.094 -0.173 0.000 1.051 173 V CA 1.761 64.001 62.300 -0.100 0.000 1.036 173 V CB -0.449 31.319 31.823 -0.091 0.000 0.654 173 V HN 0.314 nan 8.190 nan 0.000 0.451 174 K N 0.466 120.689 120.400 -0.296 0.000 2.032 174 K HA -0.162 4.203 4.320 0.075 0.000 0.209 174 K C 2.353 178.893 176.600 -0.101 0.000 1.048 174 K CA 1.610 57.691 56.287 -0.344 0.000 0.927 174 K CB -0.510 31.766 32.500 -0.375 0.000 0.712 174 K HN 0.466 nan 8.250 nan 0.000 0.441 175 A N 1.451 124.221 122.820 -0.083 0.000 1.902 175 A HA -0.166 4.199 4.320 0.075 0.000 0.217 175 A C 2.153 179.712 177.584 -0.042 0.000 1.181 175 A CA 1.404 53.415 52.037 -0.043 0.000 0.623 175 A CB -0.636 18.340 19.000 -0.040 0.000 0.818 175 A HN 0.193 nan 8.150 nan 0.000 0.443 176 I N -1.104 119.435 120.570 -0.052 0.000 2.179 176 I HA -0.243 3.972 4.170 0.075 0.000 0.242 176 I C 2.679 178.758 176.117 -0.064 0.000 1.088 176 I CA 1.723 62.994 61.300 -0.048 0.000 1.357 176 I CB -0.267 37.708 38.000 -0.041 0.000 1.051 176 I HN 0.306 nan 8.210 nan 0.000 0.409 177 R N 1.499 121.954 120.500 -0.075 0.000 2.073 177 R HA -0.231 4.154 4.340 0.075 0.000 0.234 177 R C 2.080 178.268 176.300 -0.186 0.000 1.134 177 R CA 1.952 57.959 56.100 -0.156 0.000 0.952 177 R CB -0.610 29.631 30.300 -0.098 0.000 0.850 177 R HN 0.408 nan 8.270 nan 0.000 0.433 178 E N -0.770 119.387 120.200 -0.072 0.000 2.118 178 E HA -0.190 4.205 4.350 0.075 0.000 0.195 178 E C 1.630 178.207 176.600 -0.039 0.000 0.992 178 E CA 1.398 57.777 56.400 -0.034 0.000 0.804 178 E CB -0.188 29.526 29.700 0.023 0.000 0.741 178 E HN 0.482 nan 8.360 nan 0.000 0.458 179 A N 0.339 123.135 122.820 -0.040 0.000 1.898 179 A HA -0.078 4.287 4.320 0.075 0.000 0.214 179 A C 2.264 179.830 177.584 -0.030 0.000 1.183 179 A CA 1.399 53.420 52.037 -0.027 0.000 0.622 179 A CB -0.318 18.669 19.000 -0.021 0.000 0.824 179 A HN 0.319 nan 8.150 nan 0.000 0.444 180 V N -3.824 116.060 119.914 -0.050 0.000 3.590 180 V HA 0.535 4.700 4.120 0.075 0.000 0.265 180 V C 1.114 177.177 176.094 -0.052 0.000 1.239 180 V CA 0.444 62.721 62.300 -0.038 0.000 1.117 180 V CB -1.199 30.607 31.823 -0.028 0.000 0.818 180 V HN 1.694 nan 8.190 nan 0.000 0.451 181 G N 0.321 109.051 108.800 -0.117 0.000 2.796 181 G HA2 -0.227 3.778 3.960 0.075 0.000 0.571 181 G HA3 -0.227 3.778 3.960 0.075 0.000 0.571 181 G C -0.404 174.372 174.900 -0.206 0.000 1.370 181 G CA 0.020 45.050 45.100 -0.118 0.000 0.856 181 G HN 0.326 nan 8.290 nan 0.000 0.538 182 F N 0.138 120.106 119.950 0.029 0.000 2.797 182 F HA 0.227 4.800 4.527 0.075 0.000 0.302 182 F C 2.036 177.853 175.800 0.027 0.000 1.130 182 F CA 0.859 58.876 58.000 0.028 0.000 1.387 182 F CB 0.351 39.359 39.000 0.012 0.000 1.107 182 F HN 0.402 nan 8.300 nan 0.000 0.577 183 D N -0.081 120.409 120.400 0.149 0.000 2.347 183 D HA -0.002 4.683 4.640 0.075 0.000 0.213 183 D C 0.561 176.909 176.300 0.079 0.000 0.985 183 D CA 0.739 54.801 54.000 0.104 0.000 0.879 183 D CB 0.321 41.166 40.800 0.074 0.000 0.919 183 D HN -0.011 nan 8.370 nan 0.000 0.526 184 I N 1.209 121.817 120.570 0.064 0.000 2.385 184 I HA 0.186 4.401 4.170 0.075 0.000 0.294 184 I C 0.515 176.670 176.117 0.063 0.000 0.988 184 I CA -0.729 60.604 61.300 0.055 0.000 1.265 184 I CB 1.241 39.262 38.000 0.035 0.000 1.388 184 I HN -0.226 nan 8.210 nan 0.000 0.480 185 K N 6.403 126.844 120.400 0.069 0.000 2.234 185 K HA 0.544 4.909 4.320 0.075 0.000 0.282 185 K C -0.868 175.770 176.600 0.063 0.000 1.039 185 K CA -0.512 55.818 56.287 0.072 0.000 0.928 185 K CB 1.348 33.891 32.500 0.071 0.000 1.039 185 K HN 0.432 nan 8.250 nan 0.000 0.470 186 L N 4.876 126.136 121.223 0.062 0.000 2.319 186 L HA 0.439 4.824 4.340 0.075 0.000 0.281 186 L C -0.008 176.897 176.870 0.058 0.000 1.005 186 L CA -0.855 54.016 54.840 0.052 0.000 0.828 186 L CB 1.317 43.401 42.059 0.042 0.000 1.227 186 L HN 0.539 nan 8.230 nan 0.000 0.415 187 R N 4.036 124.566 120.500 0.050 0.000 2.514 187 R HA 0.794 5.179 4.340 0.075 0.000 0.301 187 R C -1.286 175.037 176.300 0.037 0.000 0.962 187 R CA -0.846 55.282 56.100 0.047 0.000 0.882 187 R CB 1.562 31.887 30.300 0.042 0.000 1.143 187 R HN 0.454 nan 8.270 nan 0.000 0.452 188 L N 1.522 122.769 121.223 0.039 0.000 2.344 188 L HA 0.474 4.859 4.340 0.075 0.000 0.272 188 L C -0.441 176.414 176.870 -0.026 0.000 1.035 188 L CA -0.938 53.915 54.840 0.022 0.000 0.807 188 L CB 1.484 43.584 42.059 0.069 0.000 1.237 188 L HN 0.676 nan 8.230 nan 0.000 0.442 189 D N 0.845 121.201 120.400 -0.074 0.000 2.575 189 D HA 0.414 5.099 4.640 0.075 0.000 0.250 189 D C -0.024 176.136 176.300 -0.233 0.000 1.279 189 D CA -0.386 53.542 54.000 -0.121 0.000 0.925 189 D CB 2.214 42.975 40.800 -0.065 0.000 1.261 189 D HN 0.578 nan 8.370 nan 0.000 0.567 190 A N 3.509 126.090 122.820 -0.398 0.000 2.275 190 A HA 0.139 4.504 4.320 0.075 0.000 0.212 190 A C 0.792 178.116 177.584 -0.432 0.000 1.201 190 A CA -0.130 51.526 52.037 -0.636 0.000 0.843 190 A CB -0.679 17.505 19.000 -1.361 0.000 0.873 190 A HN 0.769 nan 8.150 nan 0.000 0.492 191 N N 0.483 119.021 118.700 -0.270 0.000 2.689 191 N HA -0.272 4.513 4.740 0.075 0.000 0.263 191 N C -0.023 175.371 175.510 -0.192 0.000 0.987 191 N CA 0.836 53.770 53.050 -0.194 0.000 0.782 191 N CB -1.170 37.204 38.487 -0.188 0.000 0.903 191 N HN 0.688 nan 8.380 nan 0.000 0.547 192 Q N -4.226 115.462 119.800 -0.188 0.000 2.416 192 Q HA -0.343 4.042 4.340 0.075 0.000 0.235 192 Q C 1.198 177.120 176.000 -0.131 0.000 0.773 192 Q CA 0.955 56.682 55.803 -0.127 0.000 1.286 192 Q CB -1.618 27.081 28.738 -0.066 0.000 1.556 192 Q HN 0.712 nan 8.270 nan 0.000 0.650 193 A N -0.532 122.138 122.820 -0.249 0.000 2.066 193 A HA -0.046 4.319 4.320 0.075 0.000 0.218 193 A C 0.366 177.983 177.584 0.056 0.000 1.157 193 A CA 0.689 52.628 52.037 -0.162 0.000 0.670 193 A CB 0.032 18.885 19.000 -0.244 0.000 0.804 193 A HN 0.407 nan 8.150 nan 0.000 0.453 194 W N 0.188 121.488 121.300 0.001 0.000 2.509 194 W HA 0.498 5.204 4.660 0.076 0.000 0.351 194 W C 0.468 176.995 176.519 0.015 0.000 1.107 194 W CA -0.723 56.627 57.345 0.007 0.000 1.264 194 W CB -0.002 29.466 29.460 0.014 0.000 1.312 194 W HN 0.139 nan 8.180 nan 0.000 0.608 195 T N -1.410 113.297 114.554 0.255 0.000 2.882 195 T HA 0.210 4.605 4.350 0.075 0.000 0.287 195 T C -1.773 173.030 174.700 0.171 0.000 1.014 195 T CA -1.342 60.845 62.100 0.145 0.000 1.049 195 T CB 1.609 70.523 68.868 0.077 0.000 1.001 195 T HN 0.013 nan 8.240 nan 0.000 0.525 196 P HA -0.071 nan 4.420 nan 0.000 0.216 196 P C 1.398 178.863 177.300 0.275 0.000 1.150 196 P CA 1.276 64.508 63.100 0.222 0.000 0.843 196 P CB 0.104 31.888 31.700 0.140 0.000 0.787 197 K N -1.020 119.478 120.400 0.163 0.000 2.116 197 K HA -0.086 4.279 4.320 0.075 0.000 0.203 197 K C 1.646 178.280 176.600 0.057 0.000 1.052 197 K CA 1.160 57.541 56.287 0.158 0.000 0.952 197 K CB -0.457 32.086 32.500 0.072 0.000 0.729 197 K HN 0.063 nan 8.250 nan 0.000 0.446 198 D N 0.892 121.296 120.400 0.006 0.000 2.144 198 D HA -0.097 4.588 4.640 0.075 0.000 0.199 198 D C 1.746 177.901 176.300 -0.243 0.000 0.984 198 D CA 1.009 54.931 54.000 -0.129 0.000 0.834 198 D CB -0.068 40.646 40.800 -0.143 0.000 0.955 198 D HN 0.169 nan 8.370 nan 0.000 0.465 199 A N 0.369 123.168 122.820 -0.036 0.000 1.865 199 A HA -0.166 4.199 4.320 0.075 0.000 0.217 199 A C 2.525 180.096 177.584 -0.022 0.000 1.191 199 A CA 1.507 53.584 52.037 0.068 0.000 0.623 199 A CB -0.916 18.295 19.000 0.351 0.000 0.826 199 A HN 0.142 nan 8.150 nan 0.000 0.444 200 V N 0.472 120.403 119.914 0.028 0.000 2.332 200 V HA -0.310 3.855 4.120 0.075 0.000 0.248 200 V C 2.588 178.650 176.094 -0.054 0.000 1.055 200 V CA 2.519 64.813 62.300 -0.011 0.000 1.038 200 V CB -0.700 31.119 31.823 -0.006 0.000 0.651 200 V HN 0.708 nan 8.190 nan 0.000 0.450 201 K N 0.104 120.455 120.400 -0.082 0.000 2.026 201 K HA -0.189 4.176 4.320 0.075 0.000 0.208 201 K C 2.197 178.699 176.600 -0.163 0.000 1.048 201 K CA 1.647 57.869 56.287 -0.108 0.000 0.929 201 K CB -0.323 32.108 32.500 -0.116 0.000 0.713 201 K HN 0.425 nan 8.250 nan 0.000 0.439 202 A N 1.408 124.048 122.820 -0.301 0.000 1.873 202 A HA -0.114 4.251 4.320 0.075 0.000 0.215 202 A C 2.104 179.582 177.584 -0.177 0.000 1.186 202 A CA 1.465 53.283 52.037 -0.365 0.000 0.616 202 A CB -0.587 17.903 19.000 -0.851 0.000 0.823 202 A HN 0.352 nan 8.150 nan 0.000 0.442 203 I N -0.347 120.158 120.570 -0.108 0.000 2.264 203 I HA -0.335 3.880 4.170 0.075 0.000 0.248 203 I C 2.744 178.871 176.117 0.016 0.000 1.111 203 I CA 1.594 62.901 61.300 0.011 0.000 1.382 203 I CB -0.465 37.567 38.000 0.053 0.000 1.060 203 I HN 0.465 nan 8.210 nan 0.000 0.418 204 Q N 0.514 120.308 119.800 -0.011 0.000 2.167 204 Q HA -0.107 4.279 4.340 0.075 0.000 0.202 204 Q C 2.408 178.424 176.000 0.027 0.000 0.970 204 Q CA 1.427 57.234 55.803 0.007 0.000 0.855 204 Q CB -0.213 28.519 28.738 -0.010 0.000 0.911 204 Q HN 0.566 nan 8.270 nan 0.000 0.438 205 A N 0.259 123.081 122.820 0.002 0.000 2.121 205 A HA -0.075 4.291 4.320 0.075 0.000 0.218 205 A C 1.359 179.003 177.584 0.099 0.000 1.154 205 A CA 0.900 52.951 52.037 0.024 0.000 0.679 205 A CB 0.098 19.075 19.000 -0.040 0.000 0.795 205 A HN 0.197 nan 8.150 nan 0.000 0.458 206 L N -1.071 120.215 121.223 0.106 0.000 2.872 206 L HA 0.363 4.748 4.340 0.075 0.000 0.245 206 L C 2.109 179.154 176.870 0.292 0.000 1.211 206 L CA 0.541 55.519 54.840 0.229 0.000 1.013 206 L CB -0.412 41.702 42.059 0.093 0.000 1.326 206 L HN 0.291 nan 8.230 nan 0.000 0.525 207 A N -0.623 122.312 122.820 0.192 0.000 1.933 207 A HA -0.159 4.206 4.320 0.075 0.000 0.218 207 A C 1.613 179.259 177.584 0.104 0.000 1.175 207 A CA 1.716 53.826 52.037 0.121 0.000 0.628 207 A CB -0.218 18.821 19.000 0.066 0.000 0.814 207 A HN 0.374 nan 8.150 nan 0.000 0.444 208 D N -1.898 118.547 120.400 0.075 0.000 2.319 208 D HA 0.089 4.774 4.640 0.075 0.000 0.230 208 D C -0.087 176.078 176.300 -0.225 0.000 1.094 208 D CA 0.394 54.325 54.000 -0.114 0.000 0.856 208 D CB -0.073 40.593 40.800 -0.223 0.000 0.915 208 D HN 0.653 nan 8.370 nan 0.000 0.517 209 Y N 0.450 120.863 120.300 0.188 0.000 2.555 209 Y HA 0.114 4.709 4.550 0.075 0.000 0.259 209 Y C 0.622 176.682 175.900 0.266 0.000 1.179 209 Y CA -0.397 57.852 58.100 0.249 0.000 1.230 209 Y CB 0.219 38.739 38.460 0.101 0.000 1.146 209 Y HN -0.115 nan 8.280 nan 0.000 0.526 210 Q N 1.682 121.670 119.800 0.314 0.000 2.448 210 Q HA -0.186 4.199 4.340 0.075 0.000 0.357 210 Q C -1.258 174.857 176.000 0.192 0.000 1.443 210 Q CA -0.147 55.803 55.803 0.245 0.000 0.996 210 Q CB -0.857 28.093 28.738 0.353 0.000 1.180 210 Q HN 0.261 nan 8.270 nan 0.000 0.338 211 I N 2.548 123.214 120.570 0.159 0.000 2.352 211 I HA 0.025 4.240 4.170 0.075 0.000 0.290 211 I C 1.579 177.755 176.117 0.099 0.000 1.036 211 I CA 0.416 61.791 61.300 0.126 0.000 1.336 211 I CB 1.143 39.218 38.000 0.125 0.000 1.407 211 I HN 0.612 nan 8.210 nan 0.000 0.497 212 E N 6.530 126.781 120.200 0.086 0.000 2.047 212 E HA -0.115 4.280 4.350 0.075 0.000 0.191 212 E C -0.324 176.314 176.600 0.062 0.000 0.987 212 E CA 1.219 57.662 56.400 0.070 0.000 0.799 212 E CB 0.418 30.157 29.700 0.064 0.000 0.752 212 E HN 0.581 nan 8.360 nan 0.000 0.449 213 L N -3.539 117.722 121.223 0.062 0.000 2.775 213 L HA 0.503 4.888 4.340 0.075 0.000 0.263 213 L C -1.411 175.496 176.870 0.061 0.000 1.017 213 L CA -1.129 53.745 54.840 0.056 0.000 0.891 213 L CB 1.814 43.899 42.059 0.044 0.000 1.482 213 L HN -0.300 nan 8.230 nan 0.000 0.410 214 V N 0.552 120.502 119.914 0.061 0.000 2.483 214 V HA 0.544 4.709 4.120 0.075 0.000 0.297 214 V C -0.370 175.737 176.094 0.023 0.000 1.027 214 V CA -0.322 62.014 62.300 0.059 0.000 0.855 214 V CB 1.393 33.290 31.823 0.123 0.000 0.995 214 V HN 0.885 nan 8.190 nan 0.000 0.424 215 E N 3.035 123.225 120.200 -0.016 0.000 2.249 215 E HA 0.335 4.730 4.350 0.075 0.000 0.280 215 E C -0.064 176.496 176.600 -0.067 0.000 1.016 215 E CA -0.677 55.706 56.400 -0.028 0.000 0.830 215 E CB 0.795 30.477 29.700 -0.029 0.000 1.081 215 E HN 0.634 nan 8.360 nan 0.000 0.395 216 Q N 3.807 123.586 119.800 -0.036 0.000 2.402 216 Q HA -0.172 4.213 4.340 0.075 0.000 0.370 216 Q C -1.947 173.993 176.000 -0.101 0.000 1.334 216 Q CA 0.617 56.395 55.803 -0.042 0.000 1.151 216 Q CB -0.193 28.524 28.738 -0.036 0.000 1.324 216 Q HN 0.471 nan 8.270 nan 0.000 0.332 217 P HA -0.101 nan 4.420 nan 0.000 0.221 217 P C 0.440 177.739 177.300 -0.003 0.000 1.150 217 P CA 1.534 64.596 63.100 -0.063 0.000 0.800 217 P CB 0.111 31.913 31.700 0.169 0.000 0.787 218 V N -4.771 115.162 119.914 0.032 0.000 3.158 218 V HA 0.543 4.708 4.120 0.075 0.000 0.315 218 V C 0.041 176.143 176.094 0.014 0.000 1.148 218 V CA -1.698 60.632 62.300 0.051 0.000 1.042 218 V CB 1.259 33.135 31.823 0.089 0.000 1.101 218 V HN -0.340 nan 8.190 nan 0.000 0.448 219 K N 1.144 121.555 120.400 0.019 0.000 2.527 219 K HA 0.030 4.395 4.320 0.075 0.000 0.278 219 K C 1.269 177.873 176.600 0.006 0.000 0.981 219 K CA 0.658 56.948 56.287 0.006 0.000 1.009 219 K CB 0.255 32.759 32.500 0.007 0.000 0.895 219 K HN 0.861 nan 8.250 nan 0.000 0.493 220 R N 2.608 123.111 120.500 0.004 0.000 2.103 220 R HA -0.177 4.208 4.340 0.075 0.000 0.242 220 R C 1.225 177.512 176.300 -0.021 0.000 1.142 220 R CA 1.503 57.604 56.100 0.003 0.000 0.960 220 R CB 0.172 30.477 30.300 0.008 0.000 0.858 220 R HN 0.363 nan 8.270 nan 0.000 0.439 221 R N 0.347 120.829 120.500 -0.030 0.000 2.275 221 R HA -0.010 4.375 4.340 0.075 0.000 0.199 221 R C 0.213 176.501 176.300 -0.019 0.000 0.989 221 R CA 0.349 56.426 56.100 -0.039 0.000 1.016 221 R CB -0.415 29.857 30.300 -0.046 0.000 0.918 221 R HN 0.198 nan 8.270 nan 0.000 0.473 222 D N 1.529 121.926 120.400 -0.004 0.000 2.688 222 D HA 0.052 4.737 4.640 0.075 0.000 0.228 222 D C 1.190 177.502 176.300 0.020 0.000 1.116 222 D CA -0.006 53.999 54.000 0.007 0.000 1.023 222 D CB -0.134 40.676 40.800 0.017 0.000 1.100 222 D HN 0.062 nan 8.370 nan 0.000 0.487 223 L N 0.629 121.859 121.223 0.012 0.000 2.201 223 L HA -0.077 4.308 4.340 0.075 0.000 0.212 223 L C 2.102 178.994 176.870 0.036 0.000 1.105 223 L CA 0.778 55.631 54.840 0.021 0.000 0.775 223 L CB -0.124 41.941 42.059 0.009 0.000 0.913 223 L HN 0.270 nan 8.230 nan 0.000 0.440 224 E N 0.296 120.514 120.200 0.030 0.000 2.107 224 E HA -0.129 4.266 4.350 0.075 0.000 0.191 224 E C 2.250 178.895 176.600 0.074 0.000 0.982 224 E CA 1.057 57.482 56.400 0.041 0.000 0.809 224 E CB -0.173 29.537 29.700 0.016 0.000 0.756 224 E HN 0.545 nan 8.360 nan 0.000 0.459 225 G N 1.339 110.175 108.800 0.061 0.000 2.421 225 G HA2 -0.198 3.807 3.960 0.075 0.000 0.217 225 G HA3 -0.198 3.807 3.960 0.075 0.000 0.217 225 G C 1.550 176.545 174.900 0.157 0.000 1.143 225 G CA 0.182 45.342 45.100 0.099 0.000 0.784 225 G HN 0.112 nan 8.290 nan 0.000 0.541 226 L N 0.794 122.080 121.223 0.106 0.000 2.056 226 L HA 0.151 4.536 4.340 0.075 0.000 0.207 226 L C 2.579 179.509 176.870 0.100 0.000 1.078 226 L CA 2.191 57.089 54.840 0.097 0.000 0.749 226 L CB -0.517 41.580 42.059 0.063 0.000 0.901 226 L HN 0.225 nan 8.230 nan 0.000 0.433 227 K N -1.862 118.596 120.400 0.096 0.000 2.097 227 K HA -0.265 4.100 4.320 0.075 0.000 0.206 227 K C 2.270 178.936 176.600 0.110 0.000 1.049 227 K CA 1.589 57.926 56.287 0.084 0.000 0.933 227 K CB -0.424 32.121 32.500 0.074 0.000 0.717 227 K HN 0.408 nan 8.250 nan 0.000 0.442 228 Y N 1.233 121.548 120.300 0.025 0.000 2.097 228 Y HA -0.273 4.322 4.550 0.075 0.000 0.282 228 Y C 1.852 177.772 175.900 0.032 0.000 1.152 228 Y CA 1.689 59.804 58.100 0.025 0.000 1.136 228 Y CB -0.510 37.965 38.460 0.025 0.000 0.975 228 Y HN -0.162 nan 8.280 nan 0.000 0.498 229 V N -0.223 119.724 119.914 0.054 0.000 2.255 229 V HA -0.382 3.783 4.120 0.075 0.000 0.247 229 V C 2.320 178.374 176.094 -0.067 0.000 1.051 229 V CA 2.595 64.877 62.300 -0.031 0.000 1.018 229 V CB -1.317 30.566 31.823 0.100 0.000 0.641 229 V HN 0.510 nan 8.190 nan 0.000 0.445 230 T N 0.569 115.117 114.554 -0.010 0.000 2.720 230 T HA -0.179 4.216 4.350 0.075 0.000 0.268 230 T C 1.869 176.546 174.700 -0.039 0.000 1.037 230 T CA 1.969 64.064 62.100 -0.009 0.000 1.144 230 T CB -0.351 68.526 68.868 0.015 0.000 0.864 230 T HN 0.726 nan 8.240 nan 0.000 0.444 231 S N 0.223 115.884 115.700 -0.064 0.000 2.593 231 S HA 0.114 4.629 4.470 0.075 0.000 0.217 231 S C 1.648 176.170 174.600 -0.131 0.000 0.966 231 S CA -0.006 58.151 58.200 -0.071 0.000 0.914 231 S CB 0.014 63.190 63.200 -0.040 0.000 0.776 231 S HN 0.246 nan 8.310 nan 0.000 0.523 232 Q N 0.918 120.592 119.800 -0.210 0.000 2.281 232 Q HA 0.319 4.704 4.340 0.075 0.000 0.215 232 Q C 0.440 176.357 176.000 -0.139 0.000 0.867 232 Q CA 0.262 55.917 55.803 -0.246 0.000 0.940 232 Q CB 1.343 29.781 28.738 -0.501 0.000 1.111 232 Q HN 0.678 nan 8.270 nan 0.000 0.513 233 V N -2.244 117.616 119.914 -0.090 0.000 2.962 233 V HA 0.479 4.644 4.120 0.075 0.000 0.313 233 V C 0.574 176.656 176.094 -0.020 0.000 1.099 233 V CA -0.945 61.329 62.300 -0.043 0.000 0.971 233 V CB 2.047 33.859 31.823 -0.020 0.000 1.028 233 V HN -0.029 nan 8.190 nan 0.000 0.430 234 N N 0.835 119.531 118.700 -0.007 0.000 2.463 234 N HA -0.014 4.772 4.740 0.075 0.000 0.181 234 N C 0.512 176.031 175.510 0.015 0.000 1.078 234 N CA 0.442 53.494 53.050 0.002 0.000 0.902 234 N CB 0.271 38.760 38.487 0.004 0.000 0.970 234 N HN 0.861 nan 8.380 nan 0.000 0.451 235 T N 1.088 115.655 114.554 0.023 0.000 2.901 235 T HA 0.043 4.438 4.350 0.075 0.000 0.301 235 T C 0.002 174.723 174.700 0.035 0.000 1.012 235 T CA 0.187 62.310 62.100 0.038 0.000 1.135 235 T CB 1.059 69.961 68.868 0.055 0.000 0.936 235 T HN 0.019 nan 8.240 nan 0.000 0.539 236 T N 5.149 119.726 114.554 0.038 0.000 2.902 236 T HA 0.166 4.561 4.350 0.075 0.000 0.301 236 T C 0.283 175.006 174.700 0.039 0.000 1.012 236 T CA -0.196 61.924 62.100 0.034 0.000 1.151 236 T CB -0.047 68.841 68.868 0.034 0.000 0.946 236 T HN 0.261 nan 8.240 nan 0.000 0.542 237 I N 3.893 124.483 120.570 0.034 0.000 2.404 237 I HA 0.423 4.638 4.170 0.075 0.000 0.293 237 I C 0.045 176.181 176.117 0.031 0.000 0.992 237 I CA -0.776 60.547 61.300 0.038 0.000 1.149 237 I CB 1.506 39.530 38.000 0.040 0.000 1.315 237 I HN 0.641 nan 8.210 nan 0.000 0.446 238 M N 5.130 124.747 119.600 0.029 0.000 2.456 238 M HA 0.731 5.256 4.480 0.075 0.000 0.324 238 M C -0.878 175.436 176.300 0.023 0.000 1.124 238 M CA -0.553 54.762 55.300 0.024 0.000 0.959 238 M CB 2.101 34.712 32.600 0.019 0.000 1.692 238 M HN 0.688 nan 8.290 nan 0.000 0.444 239 A N 2.914 125.751 122.820 0.028 0.000 2.301 239 A HA 0.493 4.858 4.320 0.075 0.000 0.312 239 A C -0.599 177.010 177.584 0.043 0.000 1.182 239 A CA -0.451 51.608 52.037 0.037 0.000 0.826 239 A CB 0.962 19.988 19.000 0.044 0.000 1.134 239 A HN 0.954 nan 8.150 nan 0.000 0.501 240 D N 0.611 121.041 120.400 0.051 0.000 3.054 240 D HA 0.035 4.720 4.640 0.075 0.000 0.209 240 D C 1.261 177.637 176.300 0.126 0.000 1.527 240 D CA 0.523 54.559 54.000 0.060 0.000 1.427 240 D CB -0.184 40.633 40.800 0.028 0.000 1.059 240 D HN 0.438 nan 8.370 nan 0.000 0.243 241 E N 0.155 120.439 120.200 0.140 0.000 2.209 241 E HA -0.027 4.369 4.350 0.075 0.000 0.196 241 E C 1.916 178.687 176.600 0.284 0.000 0.993 241 E CA 0.993 57.562 56.400 0.280 0.000 0.819 241 E CB -0.085 29.737 29.700 0.203 0.000 0.745 241 E HN 0.063 nan 8.360 nan 0.000 0.477 242 S N -0.650 115.135 115.700 0.142 0.000 2.507 242 S HA -0.047 4.468 4.470 0.075 0.000 0.235 242 S C 0.532 175.192 174.600 0.100 0.000 0.988 242 S CA 0.306 58.550 58.200 0.074 0.000 0.944 242 S CB -0.014 63.213 63.200 0.045 0.000 0.762 242 S HN 0.335 nan 8.310 nan 0.000 0.526 243 C N 1.507 120.927 119.300 0.200 0.000 2.437 243 C HA 0.550 5.055 4.460 0.075 0.000 0.307 243 C C 0.705 175.918 174.990 0.373 0.000 1.093 243 C CA -0.965 58.179 59.018 0.210 0.000 1.463 243 C CB -1.594 26.218 27.740 0.119 0.000 1.926 243 C HN 0.372 nan 8.230 nan 0.000 0.420 244 F N 2.350 122.332 119.950 0.052 0.000 2.188 244 F HA 0.197 4.770 4.527 0.076 0.000 0.289 244 F C 1.431 177.273 175.800 0.070 0.000 1.082 244 F CA 1.024 59.073 58.000 0.082 0.000 1.282 244 F CB -0.206 38.875 39.000 0.134 0.000 1.060 244 F HN 0.622 nan 8.300 nan 0.000 0.493 245 D N -1.916 118.648 120.400 0.275 0.000 2.727 245 D HA 0.474 5.159 4.640 0.075 0.000 0.264 245 D C 1.018 177.372 176.300 0.089 0.000 1.101 245 D CA -0.133 53.960 54.000 0.155 0.000 1.122 245 D CB 0.172 41.070 40.800 0.163 0.000 1.390 245 D HN -0.027 nan 8.370 nan 0.000 0.606 246 A N -0.756 122.095 122.820 0.052 0.000 1.933 246 A HA -0.211 4.154 4.320 0.075 0.000 0.218 246 A C 1.941 179.541 177.584 0.027 0.000 1.175 246 A CA 1.659 53.710 52.037 0.023 0.000 0.628 246 A CB -0.920 18.077 19.000 -0.004 0.000 0.814 246 A HN 0.563 nan 8.150 nan 0.000 0.444 247 Q N -0.445 119.378 119.800 0.039 0.000 2.079 247 Q HA -0.178 4.207 4.340 0.075 0.000 0.200 247 Q C 1.384 177.399 176.000 0.025 0.000 0.974 247 Q CA 1.414 57.234 55.803 0.029 0.000 0.840 247 Q CB -0.307 28.450 28.738 0.032 0.000 0.898 247 Q HN 0.587 nan 8.270 nan 0.000 0.430 248 D N 0.797 121.220 120.400 0.038 0.000 2.117 248 D HA -0.110 4.575 4.640 0.075 0.000 0.197 248 D C 1.810 178.128 176.300 0.031 0.000 0.987 248 D CA 1.307 55.325 54.000 0.030 0.000 0.829 248 D CB -0.194 40.639 40.800 0.055 0.000 0.961 248 D HN 0.244 nan 8.370 nan 0.000 0.460 249 A N 0.734 123.576 122.820 0.038 0.000 1.902 249 A HA -0.145 4.220 4.320 0.075 0.000 0.217 249 A C 2.137 179.731 177.584 0.017 0.000 1.181 249 A CA 0.970 53.024 52.037 0.028 0.000 0.623 249 A CB -0.745 18.269 19.000 0.023 0.000 0.818 249 A HN 0.229 nan 8.150 nan 0.000 0.443 250 L N 0.156 121.387 121.223 0.013 0.000 2.083 250 L HA -0.156 4.229 4.340 0.075 0.000 0.209 250 L C 2.285 179.160 176.870 0.008 0.000 1.083 250 L CA 2.600 57.445 54.840 0.008 0.000 0.752 250 L CB -0.612 41.450 42.059 0.006 0.000 0.899 250 L HN 0.642 nan 8.230 nan 0.000 0.433 251 E N -0.774 119.431 120.200 0.008 0.000 2.072 251 E HA -0.213 4.182 4.350 0.075 0.000 0.191 251 E C 2.212 178.818 176.600 0.009 0.000 0.985 251 E CA 1.339 57.742 56.400 0.006 0.000 0.801 251 E CB -0.167 29.534 29.700 0.001 0.000 0.750 251 E HN 0.578 nan 8.360 nan 0.000 0.452 252 L N 0.756 121.987 121.223 0.013 0.000 2.056 252 L HA -0.144 4.241 4.340 0.075 0.000 0.207 252 L C 2.750 179.629 176.870 0.014 0.000 1.078 252 L CA 1.130 55.979 54.840 0.016 0.000 0.749 252 L CB -0.685 41.387 42.059 0.022 0.000 0.901 252 L HN 0.211 nan 8.230 nan 0.000 0.433 253 V N -1.934 117.987 119.914 0.012 0.000 2.407 253 V HA -0.270 3.895 4.120 0.075 0.000 0.248 253 V C 2.495 178.594 176.094 0.009 0.000 1.055 253 V CA 1.943 64.249 62.300 0.009 0.000 1.049 253 V CB -0.850 30.977 31.823 0.006 0.000 0.662 253 V HN 0.421 nan 8.190 nan 0.000 0.455 254 K N 0.778 121.182 120.400 0.008 0.000 2.063 254 K HA -0.167 4.198 4.320 0.075 0.000 0.208 254 K C 2.120 178.725 176.600 0.009 0.000 1.048 254 K CA 1.888 58.180 56.287 0.007 0.000 0.928 254 K CB -0.128 32.375 32.500 0.006 0.000 0.713 254 K HN 0.540 nan 8.250 nan 0.000 0.442 255 K N -1.041 119.366 120.400 0.011 0.000 2.404 255 K HA 0.096 4.461 4.320 0.075 0.000 0.194 255 K C 0.575 177.185 176.600 0.017 0.000 1.023 255 K CA 0.501 56.796 56.287 0.014 0.000 1.094 255 K CB 0.694 33.203 32.500 0.015 0.000 0.841 255 K HN 0.408 nan 8.250 nan 0.000 0.523 256 G N 1.946 110.755 108.800 0.015 0.000 2.249 256 G HA2 -0.294 3.711 3.960 0.075 0.000 0.273 256 G HA3 -0.294 3.711 3.960 0.075 0.000 0.273 256 G C 0.736 175.648 174.900 0.020 0.000 1.036 256 G CA 0.837 45.946 45.100 0.016 0.000 0.824 256 G HN 0.284 nan 8.290 nan 0.000 0.504 257 T N -1.398 113.170 114.554 0.023 0.000 2.759 257 T HA 0.168 4.564 4.350 0.075 0.000 0.269 257 T C 1.446 176.164 174.700 0.030 0.000 1.042 257 T CA 1.938 64.056 62.100 0.029 0.000 1.140 257 T CB -0.145 68.740 68.868 0.029 0.000 0.864 257 T HN 1.656 nan 8.240 nan 0.000 0.455 258 V N -1.978 117.952 119.914 0.025 0.000 3.182 258 V HA 0.542 4.707 4.120 0.075 0.000 0.308 258 V C -0.606 175.500 176.094 0.020 0.000 1.240 258 V CA -0.962 61.353 62.300 0.025 0.000 1.063 258 V CB 2.087 33.927 31.823 0.028 0.000 1.076 258 V HN -0.147 nan 8.190 nan 0.000 0.446 259 D N -0.018 120.394 120.400 0.020 0.000 2.338 259 D HA 0.276 4.961 4.640 0.075 0.000 0.208 259 D C 0.336 176.646 176.300 0.016 0.000 0.997 259 D CA 1.075 55.085 54.000 0.017 0.000 0.880 259 D CB 1.441 42.252 40.800 0.018 0.000 0.980 259 D HN 0.399 nan 8.370 nan 0.000 0.509 260 V N 0.987 120.911 119.914 0.018 0.000 3.049 260 V HA 0.420 4.585 4.120 0.075 0.000 0.309 260 V C -0.702 175.403 176.094 0.018 0.000 1.148 260 V CA -0.831 61.479 62.300 0.016 0.000 0.990 260 V CB 3.279 35.113 31.823 0.018 0.000 1.039 260 V HN -0.120 nan 8.190 nan 0.000 0.430 261 I N 2.575 123.155 120.570 0.016 0.000 2.545 261 I HA 0.402 4.617 4.170 0.075 0.000 0.292 261 I C -0.549 175.578 176.117 0.016 0.000 1.040 261 I CA -0.600 60.712 61.300 0.020 0.000 1.068 261 I CB 2.122 40.135 38.000 0.022 0.000 1.251 261 I HN 0.603 nan 8.210 nan 0.000 0.424 262 N N 7.425 126.136 118.700 0.019 0.000 2.408 262 N HA 0.368 5.154 4.740 0.075 0.000 0.257 262 N C -1.031 174.482 175.510 0.006 0.000 1.064 262 N CA -0.072 52.984 53.050 0.009 0.000 0.952 262 N CB 0.821 39.312 38.487 0.008 0.000 1.093 262 N HN 0.472 nan 8.380 nan 0.000 0.490 263 I N 3.100 123.667 120.570 -0.006 0.000 2.359 263 I HA 0.274 4.489 4.170 0.075 0.000 0.294 263 I C 0.237 176.335 176.117 -0.031 0.000 0.987 263 I CA -0.504 60.787 61.300 -0.014 0.000 1.225 263 I CB 1.149 39.139 38.000 -0.017 0.000 1.366 263 I HN 0.224 nan 8.210 nan 0.000 0.466 264 K N 6.105 126.478 120.400 -0.045 0.000 2.471 264 K HA 0.423 4.788 4.320 0.075 0.000 0.252 264 K C 0.444 177.007 176.600 -0.062 0.000 0.938 264 K CA -0.692 55.557 56.287 -0.063 0.000 0.796 264 K CB 2.561 35.007 32.500 -0.091 0.000 1.161 264 K HN 0.537 nan 8.250 nan 0.000 0.425 265 L N 1.836 123.027 121.223 -0.052 0.000 2.131 265 L HA -0.148 4.237 4.340 0.075 0.000 0.210 265 L C 1.686 178.528 176.870 -0.046 0.000 1.092 265 L CA 1.085 55.902 54.840 -0.038 0.000 0.759 265 L CB -0.227 41.814 42.059 -0.029 0.000 0.903 265 L HN 0.667 nan 8.230 nan 0.000 0.435 266 M N -0.709 118.848 119.600 -0.073 0.000 2.619 266 M HA -0.066 4.459 4.480 0.075 0.000 0.251 266 M C 1.775 177.986 176.300 -0.149 0.000 1.106 266 M CA 1.233 56.476 55.300 -0.095 0.000 1.086 266 M CB -0.633 31.908 32.600 -0.097 0.000 1.465 266 M HN 0.199 nan 8.290 nan 0.000 0.506 267 K N -0.408 119.891 120.400 -0.168 0.000 2.244 267 K HA 0.023 4.389 4.320 0.075 0.000 0.200 267 K C 1.885 178.425 176.600 -0.099 0.000 1.052 267 K CA 1.047 57.164 56.287 -0.283 0.000 0.980 267 K CB 0.388 32.657 32.500 -0.386 0.000 0.838 267 K HN 0.495 nan 8.250 nan 0.000 0.481 268 C N -1.396 117.887 119.300 -0.029 0.000 2.780 268 C HA 0.445 4.950 4.460 0.075 0.000 0.267 268 C C 1.313 176.338 174.990 0.058 0.000 1.266 268 C CA -0.018 59.028 59.018 0.046 0.000 1.709 268 C CB -0.311 27.449 27.740 0.032 0.000 1.975 268 C HN 0.550 nan 8.230 nan 0.000 0.582 269 G N -0.035 108.787 108.800 0.037 0.000 2.141 269 G HA2 0.433 4.438 3.960 0.075 0.000 0.195 269 G HA3 0.433 4.438 3.960 0.075 0.000 0.195 269 G C 0.589 175.590 174.900 0.167 0.000 1.012 269 G CA 0.165 45.320 45.100 0.091 0.000 0.696 269 G HN 2.492 nan 8.290 nan 0.000 0.508 270 G N -1.544 107.314 108.800 0.097 0.000 2.541 270 G HA2 0.130 4.135 3.960 0.075 0.000 0.686 270 G HA3 0.130 4.135 3.960 0.075 0.000 0.686 270 G C 0.813 175.746 174.900 0.056 0.000 1.286 270 G CA -0.144 45.025 45.100 0.114 0.000 0.894 270 G HN 0.938 nan 8.290 nan 0.000 0.575 271 I N -0.174 120.390 120.570 -0.011 0.000 2.151 271 I HA -0.269 3.946 4.170 0.075 0.000 0.243 271 I C 2.429 178.485 176.117 -0.103 0.000 1.080 271 I CA 2.043 63.224 61.300 -0.198 0.000 1.339 271 I CB -0.317 37.280 38.000 -0.672 0.000 1.039 271 I HN 0.733 nan 8.210 nan 0.000 0.409 272 H N 1.194 120.269 119.070 0.008 0.000 2.353 272 H HA -0.181 4.420 4.556 0.076 0.000 0.298 272 H C 1.930 177.177 175.328 -0.136 0.000 1.103 272 H CA 1.737 57.790 56.048 0.008 0.000 1.293 272 H CB 0.308 30.043 29.762 -0.046 0.000 1.372 272 H HN 0.348 nan 8.280 nan 0.000 0.501 273 E N 0.326 120.439 120.200 -0.145 0.000 2.112 273 E HA -0.018 4.377 4.350 0.075 0.000 0.190 273 E C 2.383 178.919 176.600 -0.106 0.000 0.979 273 E CA 0.708 57.016 56.400 -0.153 0.000 0.814 273 E CB -0.383 29.280 29.700 -0.062 0.000 0.762 273 E HN 0.517 nan 8.360 nan 0.000 0.460 274 A N 1.561 124.334 122.820 -0.078 0.000 1.933 274 A HA -0.122 4.243 4.320 0.075 0.000 0.218 274 A C 2.370 179.906 177.584 -0.080 0.000 1.175 274 A CA 0.983 52.981 52.037 -0.065 0.000 0.628 274 A CB -0.755 18.208 19.000 -0.062 0.000 0.814 274 A HN 0.172 nan 8.150 nan 0.000 0.444 275 L N -0.630 120.527 121.223 -0.110 0.000 2.079 275 L HA -0.242 4.143 4.340 0.075 0.000 0.210 275 L C 2.572 179.380 176.870 -0.103 0.000 1.081 275 L CA 1.772 56.550 54.840 -0.103 0.000 0.752 275 L CB -0.395 41.597 42.059 -0.110 0.000 0.896 275 L HN 0.391 nan 8.230 nan 0.000 0.433 276 K N 0.176 120.494 120.400 -0.137 0.000 2.026 276 K HA -0.149 4.216 4.320 0.075 0.000 0.208 276 K C 2.041 178.603 176.600 -0.063 0.000 1.048 276 K CA 1.358 57.578 56.287 -0.112 0.000 0.929 276 K CB -0.258 32.164 32.500 -0.131 0.000 0.713 276 K HN 0.240 nan 8.250 nan 0.000 0.439 277 I N 1.521 122.061 120.570 -0.050 0.000 2.208 277 I HA -0.306 3.909 4.170 0.075 0.000 0.245 277 I C 2.287 178.388 176.117 -0.026 0.000 1.097 277 I CA 1.240 62.526 61.300 -0.024 0.000 1.363 277 I CB -0.423 37.571 38.000 -0.010 0.000 1.051 277 I HN 0.221 nan 8.210 nan 0.000 0.413 278 N N 0.720 119.398 118.700 -0.036 0.000 2.188 278 N HA -0.199 4.586 4.740 0.075 0.000 0.184 278 N C 1.891 177.378 175.510 -0.037 0.000 1.018 278 N CA 1.394 54.422 53.050 -0.036 0.000 0.858 278 N CB -0.005 38.458 38.487 -0.042 0.000 0.989 278 N HN 0.339 nan 8.380 nan 0.000 0.426 279 Q N -0.212 119.563 119.800 -0.042 0.000 2.084 279 Q HA -0.079 4.306 4.340 0.075 0.000 0.202 279 Q C 2.083 178.066 176.000 -0.029 0.000 0.978 279 Q CA 1.317 57.098 55.803 -0.038 0.000 0.844 279 Q CB -0.073 28.641 28.738 -0.041 0.000 0.898 279 Q HN 0.487 nan 8.270 nan 0.000 0.426 280 I N 0.055 120.610 120.570 -0.026 0.000 2.179 280 I HA -0.339 3.876 4.170 0.075 0.000 0.242 280 I C 2.394 178.503 176.117 -0.013 0.000 1.088 280 I CA 0.798 62.088 61.300 -0.017 0.000 1.357 280 I CB -0.306 37.686 38.000 -0.013 0.000 1.051 280 I HN 0.337 nan 8.210 nan 0.000 0.409 281 C N 0.347 119.639 119.300 -0.014 0.000 2.432 281 C HA -0.185 4.320 4.460 0.075 0.000 0.277 281 C C 2.799 177.780 174.990 -0.015 0.000 1.249 281 C CA 1.133 60.145 59.018 -0.011 0.000 1.725 281 C CB -1.006 26.728 27.740 -0.010 0.000 2.028 281 C HN 0.533 nan 8.230 nan 0.000 0.477 282 E N 0.476 120.661 120.200 -0.024 0.000 2.085 282 E HA -0.218 4.177 4.350 0.075 0.000 0.194 282 E C 1.905 178.491 176.600 -0.023 0.000 0.994 282 E CA 1.810 58.192 56.400 -0.029 0.000 0.801 282 E CB -0.102 29.573 29.700 -0.042 0.000 0.743 282 E HN 0.590 nan 8.360 nan 0.000 0.453 283 T N 0.154 114.696 114.554 -0.019 0.000 2.788 283 T HA -0.083 4.312 4.350 0.075 0.000 0.268 283 T C 1.614 176.308 174.700 -0.010 0.000 1.044 283 T CA 1.203 63.294 62.100 -0.014 0.000 1.139 283 T CB -0.131 68.729 68.868 -0.013 0.000 0.867 283 T HN 0.301 nan 8.240 nan 0.000 0.454 284 A N 0.241 123.056 122.820 -0.008 0.000 2.251 284 A HA 0.534 4.899 4.320 0.075 0.000 0.209 284 A C 1.794 179.375 177.584 -0.004 0.000 1.187 284 A CA 0.649 52.684 52.037 -0.004 0.000 0.823 284 A CB -0.659 18.340 19.000 -0.001 0.000 0.846 284 A HN 0.703 nan 8.150 nan 0.000 0.486 285 G N -0.601 108.195 108.800 -0.007 0.000 2.160 285 G HA2 -0.178 3.827 3.960 0.075 0.000 0.244 285 G HA3 -0.178 3.827 3.960 0.075 0.000 0.244 285 G C -0.138 174.760 174.900 -0.004 0.000 1.022 285 G CA 0.252 45.348 45.100 -0.006 0.000 0.741 285 G HN 0.333 nan 8.290 nan 0.000 0.508 286 I N 1.082 121.649 120.570 -0.005 0.000 2.330 286 I HA 0.344 4.559 4.170 0.075 0.000 0.289 286 I C 0.687 176.801 176.117 -0.006 0.000 1.001 286 I CA -0.892 60.408 61.300 -0.001 0.000 1.193 286 I CB 1.103 39.104 38.000 0.002 0.000 1.345 286 I HN 0.195 nan 8.210 nan 0.000 0.461 287 E N 4.041 124.240 120.200 -0.003 0.000 2.374 287 E HA 0.349 4.744 4.350 0.075 0.000 0.260 287 E C -0.897 175.702 176.600 -0.003 0.000 1.101 287 E CA -0.269 56.127 56.400 -0.006 0.000 0.907 287 E CB 1.416 31.116 29.700 -0.001 0.000 1.014 287 E HN 0.530 nan 8.360 nan 0.000 0.427 288 C N 1.840 121.136 119.300 -0.006 0.000 2.614 288 C HA 0.550 5.055 4.460 0.075 0.000 0.320 288 C C -0.255 174.735 174.990 0.000 0.000 1.200 288 C CA -0.693 58.323 59.018 -0.003 0.000 1.700 288 C CB 0.978 28.712 27.740 -0.010 0.000 2.275 288 C HN 0.730 nan 8.230 nan 0.000 0.492 289 M N 2.869 122.471 119.600 0.003 0.000 2.383 289 M HA 0.652 5.177 4.480 0.075 0.000 0.325 289 M C -1.148 175.150 176.300 -0.003 0.000 1.092 289 M CA -0.520 54.783 55.300 0.005 0.000 0.961 289 M CB 1.106 33.711 32.600 0.009 0.000 1.672 289 M HN 0.719 nan 8.290 nan 0.000 0.438 290 I N 4.235 124.802 120.570 -0.005 0.000 2.395 290 I HA 0.665 4.880 4.170 0.075 0.000 0.289 290 I C 0.053 176.158 176.117 -0.021 0.000 1.023 290 I CA 0.461 61.752 61.300 -0.014 0.000 1.350 290 I CB 1.111 39.103 38.000 -0.013 0.000 1.409 290 I HN 0.767 nan 8.210 nan 0.000 0.507 291 G N 5.477 114.258 108.800 -0.032 0.000 3.211 291 G HA2 0.756 4.761 3.960 0.075 0.000 0.262 291 G HA3 0.756 4.761 3.960 0.075 0.000 0.262 291 G C -1.344 173.518 174.900 -0.063 0.000 1.352 291 G CA -0.093 44.981 45.100 -0.044 0.000 1.004 291 G HN 1.025 nan 8.290 nan 0.000 0.559 292 C N -2.317 116.937 119.300 -0.077 0.000 3.312 292 C HA 0.785 5.290 4.460 0.075 0.000 0.332 292 C C -0.627 174.307 174.990 -0.092 0.000 1.340 292 C CA -1.232 57.731 59.018 -0.092 0.000 1.265 292 C CB 0.797 28.466 27.740 -0.118 0.000 1.563 292 C HN 0.674 nan 8.230 nan 0.000 0.471 293 M N 1.954 121.498 119.600 -0.094 0.000 2.342 293 M HA 0.455 4.980 4.480 0.075 0.000 0.332 293 M C 1.266 177.497 176.300 -0.115 0.000 1.166 293 M CA -0.112 55.138 55.300 -0.085 0.000 1.086 293 M CB 1.184 33.732 32.600 -0.086 0.000 1.541 293 M HN 1.082 nan 8.290 nan 0.000 0.462 294 A N 1.493 124.245 122.820 -0.114 0.000 2.067 294 A HA -0.069 4.296 4.320 0.075 0.000 0.219 294 A C 1.514 179.023 177.584 -0.125 0.000 1.158 294 A CA 1.265 53.209 52.037 -0.155 0.000 0.661 294 A CB -0.414 18.500 19.000 -0.144 0.000 0.801 294 A HN 0.862 nan 8.150 nan 0.000 0.452 295 E N 0.749 120.883 120.200 -0.110 0.000 2.511 295 E HA 0.028 4.423 4.350 0.075 0.000 0.196 295 E C 0.144 176.694 176.600 -0.084 0.000 1.066 295 E CA 0.249 56.591 56.400 -0.096 0.000 0.871 295 E CB 0.049 29.686 29.700 -0.105 0.000 0.863 295 E HN 0.719 nan 8.360 nan 0.000 0.520 296 E N 0.150 120.296 120.200 -0.091 0.000 2.283 296 E HA 0.295 4.690 4.350 0.075 0.000 0.267 296 E C 0.305 176.859 176.600 -0.078 0.000 1.045 296 E CA -0.199 56.154 56.400 -0.078 0.000 0.884 296 E CB 1.329 30.980 29.700 -0.082 0.000 1.106 296 E HN 0.100 nan 8.360 nan 0.000 0.408 297 T N -2.337 112.182 114.554 -0.058 0.000 2.678 297 T HA 0.171 4.566 4.350 0.075 0.000 0.260 297 T C 1.271 175.944 174.700 -0.045 0.000 0.932 297 T CA -0.356 61.714 62.100 -0.052 0.000 1.043 297 T CB 0.545 69.392 68.868 -0.035 0.000 1.413 297 T HN 0.314 nan 8.240 nan 0.000 0.568 298 T N 1.093 115.627 114.554 -0.033 0.000 2.685 298 T HA -0.110 4.285 4.350 0.075 0.000 0.268 298 T C 1.940 176.633 174.700 -0.011 0.000 1.034 298 T CA 1.904 63.991 62.100 -0.022 0.000 1.149 298 T CB -0.781 68.075 68.868 -0.020 0.000 0.860 298 T HN 0.500 nan 8.240 nan 0.000 0.449 299 I N 1.247 121.810 120.570 -0.012 0.000 2.099 299 I HA -0.130 4.085 4.170 0.075 0.000 0.239 299 I C 3.031 179.155 176.117 0.012 0.000 1.066 299 I CA 1.589 62.894 61.300 0.009 0.000 1.324 299 I CB -1.005 37.011 38.000 0.026 0.000 1.037 299 I HN 0.338 nan 8.210 nan 0.000 0.401 300 G N 1.322 110.120 108.800 -0.004 0.000 2.418 300 G HA2 -0.189 3.816 3.960 0.075 0.000 0.217 300 G HA3 -0.189 3.816 3.960 0.075 0.000 0.217 300 G C 1.609 176.498 174.900 -0.017 0.000 1.158 300 G CA 0.494 45.586 45.100 -0.013 0.000 0.771 300 G HN 0.187 nan 8.290 nan 0.000 0.545 301 I N 1.419 121.970 120.570 -0.031 0.000 2.202 301 I HA -0.112 4.103 4.170 0.075 0.000 0.242 301 I C 2.913 179.036 176.117 0.009 0.000 1.091 301 I CA 1.509 62.785 61.300 -0.040 0.000 1.368 301 I CB -1.558 36.394 38.000 -0.080 0.000 1.058 301 I HN 0.114 nan 8.210 nan 0.000 0.410 302 T N 1.457 116.037 114.554 0.043 0.000 2.746 302 T HA -0.119 4.276 4.350 0.075 0.000 0.267 302 T C 2.078 176.899 174.700 0.202 0.000 1.039 302 T CA 1.552 63.729 62.100 0.128 0.000 1.142 302 T CB -0.309 68.638 68.868 0.132 0.000 0.866 302 T HN 0.448 nan 8.240 nan 0.000 0.444 303 A N 1.544 124.426 122.820 0.103 0.000 1.877 303 A HA 0.114 4.479 4.320 0.075 0.000 0.216 303 A C 2.667 180.293 177.584 0.071 0.000 1.186 303 A CA 1.920 53.999 52.037 0.071 0.000 0.620 303 A CB -1.177 17.833 19.000 0.017 0.000 0.822 303 A HN 0.512 nan 8.150 nan 0.000 0.443 304 A N -0.252 122.588 122.820 0.034 0.000 1.902 304 A HA 0.156 4.521 4.320 0.075 0.000 0.217 304 A C 2.493 180.095 177.584 0.029 0.000 1.181 304 A CA 2.124 54.168 52.037 0.011 0.000 0.623 304 A CB -0.973 18.017 19.000 -0.017 0.000 0.818 304 A HN 1.069 nan 8.150 nan 0.000 0.443 305 A N -1.324 121.522 122.820 0.042 0.000 1.898 305 A HA -0.179 4.186 4.320 0.075 0.000 0.216 305 A C 2.055 179.646 177.584 0.012 0.000 1.181 305 A CA 1.478 53.521 52.037 0.011 0.000 0.620 305 A CB -0.932 18.059 19.000 -0.014 0.000 0.819 305 A HN 0.682 nan 8.150 nan 0.000 0.442 306 H N -1.219 117.882 119.070 0.052 0.000 2.387 306 H HA -0.118 4.484 4.556 0.077 0.000 0.299 306 H C 2.104 177.482 175.328 0.083 0.000 1.090 306 H CA 1.853 57.969 56.048 0.113 0.000 1.332 306 H CB -0.118 29.713 29.762 0.115 0.000 1.386 306 H HN 0.455 nan 8.280 nan 0.000 0.516 307 L N 0.925 122.228 121.223 0.133 0.000 2.056 307 L HA -0.014 4.371 4.340 0.075 0.000 0.207 307 L C 2.546 179.441 176.870 0.041 0.000 1.078 307 L CA 1.810 56.679 54.840 0.049 0.000 0.749 307 L CB -0.804 41.243 42.059 -0.020 0.000 0.901 307 L HN 0.113 nan 8.230 nan 0.000 0.433 308 A N -0.267 122.570 122.820 0.029 0.000 1.898 308 A HA -0.045 4.320 4.320 0.075 0.000 0.216 308 A C 2.460 180.062 177.584 0.032 0.000 1.181 308 A CA 1.733 53.782 52.037 0.018 0.000 0.620 308 A CB -1.199 17.805 19.000 0.007 0.000 0.819 308 A HN 0.588 nan 8.150 nan 0.000 0.442 309 A N -0.095 122.736 122.820 0.018 0.000 1.902 309 A HA 0.149 4.514 4.320 0.075 0.000 0.217 309 A C 2.490 180.125 177.584 0.086 0.000 1.181 309 A CA 2.100 54.135 52.037 -0.004 0.000 0.623 309 A CB -0.984 17.937 19.000 -0.132 0.000 0.818 309 A HN 1.059 nan 8.150 nan 0.000 0.443 310 A N -1.494 121.406 122.820 0.134 0.000 1.930 310 A HA -0.028 4.337 4.320 0.075 0.000 0.217 310 A C 1.249 178.917 177.584 0.141 0.000 1.175 310 A CA 0.841 52.987 52.037 0.182 0.000 0.627 310 A CB -0.151 18.959 19.000 0.182 0.000 0.815 310 A HN 0.490 nan 8.150 nan 0.000 0.443 311 Q N -0.391 119.449 119.800 0.066 0.000 2.303 311 Q HA 0.195 4.580 4.340 0.075 0.000 0.257 311 Q C 0.534 176.462 176.000 -0.119 0.000 0.941 311 Q CA -0.212 55.575 55.803 -0.026 0.000 0.931 311 Q CB 1.751 30.470 28.738 -0.032 0.000 1.215 311 Q HN 0.585 nan 8.270 nan 0.000 0.437 312 K N 3.101 123.267 120.400 -0.390 0.000 2.063 312 K HA -0.228 4.137 4.320 0.075 0.000 0.208 312 K C 1.142 177.580 176.600 -0.271 0.000 1.048 312 K CA 1.829 57.710 56.287 -0.678 0.000 0.928 312 K CB 0.219 32.050 32.500 -1.114 0.000 0.713 312 K HN 0.407 nan 8.250 nan 0.000 0.442 313 N N 0.536 119.124 118.700 -0.186 0.000 2.520 313 N HA -0.038 4.747 4.740 0.075 0.000 0.185 313 N C -0.065 175.413 175.510 -0.054 0.000 1.068 313 N CA 0.405 53.395 53.050 -0.100 0.000 0.911 313 N CB 0.050 38.489 38.487 -0.081 0.000 0.961 313 N HN 0.187 nan 8.380 nan 0.000 0.446 314 I N 1.188 121.730 120.570 -0.046 0.000 2.241 314 I HA 0.054 4.269 4.170 0.075 0.000 0.294 314 I C 1.033 177.151 176.117 0.002 0.000 1.145 314 I CA -0.149 61.141 61.300 -0.017 0.000 1.261 314 I CB 0.490 38.483 38.000 -0.012 0.000 1.475 314 I HN 0.163 nan 8.210 nan 0.000 0.533 315 T N 2.024 116.582 114.554 0.006 0.000 3.081 315 T HA 0.207 4.602 4.350 0.075 0.000 0.255 315 T C 0.945 175.663 174.700 0.029 0.000 1.113 315 T CA 0.143 62.257 62.100 0.023 0.000 1.082 315 T CB 0.230 69.110 68.868 0.020 0.000 0.939 315 T HN 0.404 nan 8.240 nan 0.000 0.506 316 R N 0.161 120.675 120.500 0.024 0.000 2.854 316 R HA 0.816 5.201 4.340 0.075 0.000 0.271 316 R C -1.466 174.849 176.300 0.025 0.000 0.994 316 R CA -0.848 55.269 56.100 0.029 0.000 0.945 316 R CB 2.275 32.592 30.300 0.028 0.000 1.194 316 R HN 0.262 nan 8.270 nan 0.000 0.476 317 A N 0.823 123.663 122.820 0.034 0.000 2.455 317 A HA 0.425 4.790 4.320 0.075 0.000 0.300 317 A C -1.623 175.982 177.584 0.035 0.000 1.040 317 A CA -0.558 51.496 52.037 0.028 0.000 0.697 317 A CB 1.749 20.768 19.000 0.032 0.000 1.265 317 A HN 0.707 nan 8.150 nan 0.000 0.407 318 D N 2.159 122.564 120.400 0.008 0.000 2.552 318 D HA 0.415 5.100 4.640 0.075 0.000 0.285 318 D C -1.316 174.948 176.300 -0.059 0.000 1.206 318 D CA 0.056 54.051 54.000 -0.007 0.000 0.826 318 D CB 0.031 40.823 40.800 -0.013 0.000 1.179 318 D HN 0.330 nan 8.370 nan 0.000 0.508 319 L N 2.817 123.996 121.223 -0.072 0.000 2.506 319 L HA 0.397 4.782 4.340 0.075 0.000 0.247 319 L C -0.105 176.543 176.870 -0.371 0.000 1.141 319 L CA -0.430 54.313 54.840 -0.162 0.000 0.973 319 L CB 0.991 42.991 42.059 -0.099 0.000 1.319 319 L HN 0.196 nan 8.230 nan 0.000 0.455 320 D N 0.092 120.205 120.400 -0.478 0.000 2.513 320 D HA 0.097 4.782 4.640 0.075 0.000 0.222 320 D C 1.393 177.236 176.300 -0.763 0.000 1.210 320 D CA 0.031 53.465 54.000 -0.944 0.000 0.825 320 D CB 0.702 41.289 40.800 -0.354 0.000 1.037 320 D HN 0.257 nan 8.370 nan 0.000 0.506 321 A N 1.123 123.640 122.820 -0.505 0.000 1.933 321 A HA -0.158 4.207 4.320 0.075 0.000 0.218 321 A C 2.280 179.695 177.584 -0.282 0.000 1.175 321 A CA 2.281 54.114 52.037 -0.341 0.000 0.628 321 A CB -1.137 17.721 19.000 -0.237 0.000 0.814 321 A HN 0.401 nan 8.150 nan 0.000 0.444 322 T N -3.103 111.253 114.554 -0.329 0.000 2.915 322 T HA -0.085 4.310 4.350 0.075 0.000 0.269 322 T C 1.431 176.165 174.700 0.058 0.000 1.071 322 T CA 1.170 63.196 62.100 -0.123 0.000 1.132 322 T CB -0.601 68.234 68.868 -0.055 0.000 0.878 322 T HN 0.238 nan 8.240 nan 0.000 0.479 323 F N 2.360 122.301 119.950 -0.016 0.000 2.333 323 F HA 0.269 4.841 4.527 0.075 0.000 0.300 323 F C 2.469 178.265 175.800 -0.007 0.000 1.083 323 F CA 0.005 58.006 58.000 0.003 0.000 1.395 323 F CB -1.259 37.744 39.000 0.004 0.000 1.056 323 F HN 0.419 nan 8.300 nan 0.000 0.529 324 G N -0.410 108.457 108.800 0.112 0.000 3.126 324 G HA2 0.242 4.247 3.960 0.075 0.000 0.224 324 G HA3 0.242 4.247 3.960 0.075 0.000 0.224 324 G C 0.537 175.461 174.900 0.040 0.000 1.142 324 G CA -0.222 44.917 45.100 0.064 0.000 0.759 324 G HN 0.103 nan 8.290 nan 0.000 0.550 325 L N 0.901 122.144 121.223 0.033 0.000 2.380 325 L HA 0.237 4.623 4.340 0.075 0.000 0.273 325 L C 1.309 178.198 176.870 0.032 0.000 1.138 325 L CA -0.584 54.268 54.840 0.019 0.000 0.832 325 L CB 1.224 43.287 42.059 0.006 0.000 1.124 325 L HN 0.085 nan 8.230 nan 0.000 0.454 326 E N 1.179 121.393 120.200 0.023 0.000 2.107 326 E HA -0.058 4.337 4.350 0.075 0.000 0.191 326 E C 0.550 177.162 176.600 0.020 0.000 0.982 326 E CA 1.159 57.573 56.400 0.023 0.000 0.809 326 E CB 0.259 29.969 29.700 0.018 0.000 0.756 326 E HN 0.825 nan 8.360 nan 0.000 0.459 327 T N -2.757 111.805 114.554 0.014 0.000 2.841 327 T HA 0.702 5.097 4.350 0.075 0.000 0.296 327 T C -0.974 173.729 174.700 0.006 0.000 1.166 327 T CA -0.882 61.224 62.100 0.010 0.000 1.007 327 T CB 2.266 71.138 68.868 0.005 0.000 1.253 327 T HN 0.017 nan 8.240 nan 0.000 0.511 328 A N 2.026 124.847 122.820 0.002 0.000 2.318 328 A HA 0.737 5.102 4.320 0.075 0.000 0.324 328 A C -1.249 176.326 177.584 -0.014 0.000 1.170 328 A CA -1.782 50.251 52.037 -0.005 0.000 0.810 328 A CB 0.733 19.731 19.000 -0.003 0.000 1.198 328 A HN 0.769 nan 8.150 nan 0.000 0.484 329 P HA 0.017 nan 4.420 nan 0.000 0.225 329 P C 0.287 177.562 177.300 -0.041 0.000 1.156 329 P CA 1.381 64.468 63.100 -0.022 0.000 0.787 329 P CB -0.228 31.463 31.700 -0.016 0.000 0.802 330 V N -3.920 115.954 119.914 -0.066 0.000 3.181 330 V HA 0.677 4.842 4.120 0.075 0.000 0.308 330 V C -0.233 175.804 176.094 -0.095 0.000 1.214 330 V CA -0.772 61.458 62.300 -0.117 0.000 1.053 330 V CB 1.209 32.894 31.823 -0.230 0.000 1.069 330 V HN 0.095 nan 8.190 nan 0.000 0.441 331 T N -1.061 113.429 114.554 -0.107 0.000 2.902 331 T HA 0.821 5.217 4.350 0.075 0.000 0.280 331 T C 0.655 175.310 174.700 -0.074 0.000 0.992 331 T CA 0.328 62.387 62.100 -0.068 0.000 1.015 331 T CB 0.823 69.661 68.868 -0.051 0.000 1.044 331 T HN 2.888 nan 8.240 nan 0.000 0.520 332 G N -0.380 108.399 108.800 -0.035 0.000 2.741 332 G HA2 0.364 4.369 3.960 0.075 0.000 0.222 332 G HA3 0.364 4.369 3.960 0.075 0.000 0.222 332 G C 0.435 175.334 174.900 -0.002 0.000 1.364 332 G CA 0.029 45.119 45.100 -0.016 0.000 0.866 332 G HN 2.657 nan 8.290 nan 0.000 0.555 333 G N -2.456 106.362 108.800 0.031 0.000 2.645 333 G HA2 0.171 4.176 3.960 0.075 0.000 0.246 333 G HA3 0.171 4.176 3.960 0.075 0.000 0.246 333 G C 0.364 175.295 174.900 0.053 0.000 1.322 333 G CA 0.447 45.581 45.100 0.057 0.000 0.898 333 G HN 2.078 nan 8.290 nan 0.000 0.573 334 V N 1.673 121.619 119.914 0.055 0.000 2.529 334 V HA 0.425 4.590 4.120 0.075 0.000 0.292 334 V C 1.443 177.574 176.094 0.061 0.000 1.028 334 V CA 0.589 62.924 62.300 0.058 0.000 1.074 334 V CB 0.659 32.511 31.823 0.048 0.000 0.958 334 V HN 1.486 nan 8.190 nan 0.000 0.481 335 S N 5.579 121.328 115.700 0.081 0.000 2.655 335 S HA 0.405 4.920 4.470 0.075 0.000 0.265 335 S C 0.863 175.544 174.600 0.134 0.000 1.240 335 S CA -0.701 57.548 58.200 0.082 0.000 0.986 335 S CB 0.682 63.921 63.200 0.064 0.000 0.985 335 S HN 0.476 nan 8.310 nan 0.000 0.562 336 L N -0.192 121.099 121.223 0.113 0.000 2.478 336 L HA 0.159 4.544 4.340 0.075 0.000 0.223 336 L C 1.450 178.440 176.870 0.200 0.000 1.140 336 L CA 0.488 55.419 54.840 0.153 0.000 0.842 336 L CB -0.650 41.464 42.059 0.091 0.000 0.953 336 L HN 0.795 nan 8.230 nan 0.000 0.452 337 E N 1.907 122.185 120.200 0.130 0.000 2.415 337 E HA 0.126 4.521 4.350 0.075 0.000 0.263 337 E C 0.037 176.591 176.600 -0.075 0.000 0.995 337 E CA -0.269 56.156 56.400 0.043 0.000 0.915 337 E CB 0.833 30.537 29.700 0.008 0.000 0.951 337 E HN 0.214 nan 8.360 nan 0.000 0.449 338 A N 6.062 128.733 122.820 -0.249 0.000 2.457 338 A HA 0.223 4.588 4.320 0.075 0.000 0.298 338 A C -0.603 176.716 177.584 -0.442 0.000 1.288 338 A CA -0.127 51.472 52.037 -0.730 0.000 0.956 338 A CB -0.240 18.559 19.000 -0.335 0.000 1.135 338 A HN 0.598 nan 8.150 nan 0.000 0.535 339 K N 2.696 122.760 120.400 -0.561 0.000 2.542 339 K HA 0.529 4.894 4.320 0.075 0.000 0.259 339 K C -2.921 173.404 176.600 -0.458 0.000 0.932 339 K CA -1.664 54.323 56.287 -0.500 0.000 0.820 339 K CB 2.149 34.491 32.500 -0.264 0.000 1.345 339 K HN 0.131 nan 8.250 nan 0.000 0.432 340 P HA -0.126 nan 4.420 nan 0.000 0.219 340 P C 0.262 177.520 177.300 -0.070 0.000 1.150 340 P CA 0.525 63.411 63.100 -0.357 0.000 0.814 340 P CB 0.231 31.618 31.700 -0.523 0.000 0.787 341 L N 1.236 122.387 121.223 -0.120 0.000 2.260 341 L HA 0.253 4.638 4.340 0.075 0.000 0.289 341 L C -0.325 176.539 176.870 -0.010 0.000 1.057 341 L CA -0.349 54.458 54.840 -0.056 0.000 0.811 341 L CB -0.050 41.960 42.059 -0.082 0.000 1.184 341 L HN -0.181 nan 8.230 nan 0.000 0.429 342 L N 5.909 127.136 121.223 0.007 0.000 2.313 342 L HA 0.441 4.826 4.340 0.075 0.000 0.273 342 L C -0.145 176.698 176.870 -0.045 0.000 1.028 342 L CA -0.387 54.459 54.840 0.011 0.000 0.871 342 L CB 0.618 42.695 42.059 0.031 0.000 1.242 342 L HN 0.590 nan 8.230 nan 0.000 0.434 343 E N 4.431 124.604 120.200 -0.045 0.000 2.167 343 E HA 0.417 4.812 4.350 0.075 0.000 0.284 343 E C -0.771 175.787 176.600 -0.070 0.000 1.016 343 E CA -0.480 55.876 56.400 -0.074 0.000 0.817 343 E CB 1.799 31.468 29.700 -0.052 0.000 1.080 343 E HN 0.469 nan 8.360 nan 0.000 0.397 344 L N 2.666 123.810 121.223 -0.133 0.000 2.312 344 L HA 0.361 4.746 4.340 0.075 0.000 0.281 344 L C 1.022 177.923 176.870 0.053 0.000 1.070 344 L CA -0.542 54.248 54.840 -0.084 0.000 0.805 344 L CB 1.046 42.929 42.059 -0.293 0.000 1.174 344 L HN 0.630 nan 8.230 nan 0.000 0.434 345 G N 1.188 110.072 108.800 0.139 0.000 2.504 345 G HA2 0.154 4.159 3.960 0.075 0.000 0.257 345 G HA3 0.154 4.159 3.960 0.075 0.000 0.257 345 G C 0.457 175.496 174.900 0.231 0.000 1.451 345 G CA -0.237 44.952 45.100 0.148 0.000 1.059 345 G HN 0.658 nan 8.290 nan 0.000 0.550 346 E N -0.223 120.067 120.200 0.151 0.000 2.474 346 E HA 0.223 4.618 4.350 0.075 0.000 0.195 346 E C 1.341 177.990 176.600 0.082 0.000 1.039 346 E CA -0.016 56.458 56.400 0.124 0.000 0.881 346 E CB 0.238 29.989 29.700 0.086 0.000 0.970 346 E HN 0.446 nan 8.360 nan 0.000 0.486 347 A N 1.713 124.588 122.820 0.091 0.000 2.531 347 A HA 0.372 4.737 4.320 0.075 0.000 0.236 347 A C 0.628 178.238 177.584 0.044 0.000 1.062 347 A CA 0.346 52.420 52.037 0.063 0.000 0.760 347 A CB 0.213 19.253 19.000 0.068 0.000 0.995 347 A HN 0.176 nan 8.150 nan 0.000 0.501 348 A N 1.847 124.678 122.820 0.020 0.000 2.466 348 A HA 0.552 4.917 4.320 0.075 0.000 0.238 348 A C 1.601 179.172 177.584 -0.023 0.000 1.074 348 A CA 0.788 52.822 52.037 -0.005 0.000 0.774 348 A CB -0.743 18.259 19.000 0.004 0.000 1.015 348 A HN 2.902 nan 8.150 nan 0.000 0.498 349 G N -0.074 108.689 108.800 -0.062 0.000 2.622 349 G HA2 -0.293 3.712 3.960 0.075 0.000 0.307 349 G HA3 -0.293 3.712 3.960 0.075 0.000 0.307 349 G C 0.815 175.577 174.900 -0.228 0.000 1.226 349 G CA 0.705 45.741 45.100 -0.108 0.000 0.997 349 G HN 1.163 nan 8.290 nan 0.000 0.551 350 L N 2.091 123.211 121.223 -0.171 0.000 2.418 350 L HA 0.365 4.750 4.340 0.075 0.000 0.218 350 L C 2.323 179.193 176.870 -0.000 0.000 1.125 350 L CA 0.994 55.712 54.840 -0.202 0.000 0.835 350 L CB -0.406 41.612 42.059 -0.067 0.000 0.953 350 L HN 1.976 nan 8.230 nan 0.000 0.454 351 G N 1.249 110.061 108.800 0.020 0.000 2.198 351 G HA2 -0.278 3.727 3.960 0.075 0.000 0.257 351 G HA3 -0.278 3.727 3.960 0.075 0.000 0.257 351 G C 0.019 174.935 174.900 0.027 0.000 1.042 351 G CA -0.012 45.122 45.100 0.057 0.000 0.791 351 G HN 0.289 nan 8.290 nan 0.000 0.502 352 I N 0.036 120.601 120.570 -0.009 0.000 2.493 352 I HA 0.590 4.805 4.170 0.075 0.000 0.298 352 I C 1.095 177.106 176.117 -0.178 0.000 0.998 352 I CA -0.033 61.208 61.300 -0.099 0.000 1.137 352 I CB 1.747 39.661 38.000 -0.145 0.000 1.310 352 I HN 0.461 nan 8.210 nan 0.000 0.445 353 S N 0.000 115.564 115.700 -0.227 0.000 2.498 353 S HA 0.000 4.515 4.470 0.075 0.000 0.327 353 S CA 0.000 58.069 58.200 -0.218 0.000 1.107 353 S CB 0.000 62.876 63.200 -0.540 0.000 0.593 353 S HN 0.000 nan 8.310 nan 0.000 0.517