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 3jva_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 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.669 32.600 0.115 0.000 1.302 2 K N 4.487 124.891 120.400 0.006 0.000 2.468 2 K HA 0.613 4.946 4.320 0.021 0.000 0.252 2 K C -1.262 175.323 176.600 -0.025 0.000 0.932 2 K CA -0.754 55.527 56.287 -0.010 0.000 0.794 2 K CB 2.572 35.067 32.500 -0.007 0.000 1.241 2 K HN 0.628 nan 8.250 nan 0.000 0.428 3 I N 3.386 123.934 120.570 -0.037 0.000 2.517 3 I HA -0.040 4.143 4.170 0.021 0.000 0.285 3 I C 1.460 177.557 176.117 -0.033 0.000 1.106 3 I CA 0.361 61.635 61.300 -0.043 0.000 1.402 3 I CB 0.612 38.580 38.000 -0.055 0.000 1.399 3 I HN 0.702 nan 8.210 nan 0.000 0.535 4 K N 4.834 125.219 120.400 -0.025 0.000 2.141 4 K HA 0.058 4.391 4.320 0.021 0.000 0.202 4 K C 0.516 177.094 176.600 -0.037 0.000 1.045 4 K CA 0.668 56.941 56.287 -0.022 0.000 0.971 4 K CB 0.478 32.973 32.500 -0.008 0.000 0.795 4 K HN 0.585 nan 8.250 nan 0.000 0.459 5 Q N -0.182 119.597 119.800 -0.035 0.000 2.482 5 Q HA 0.371 4.724 4.340 0.021 0.000 0.286 5 Q C -2.114 173.821 176.000 -0.108 0.000 1.007 5 Q CA -0.765 54.970 55.803 -0.114 0.000 0.801 5 Q CB 2.635 31.253 28.738 -0.201 0.000 1.455 5 Q HN -0.015 nan 8.270 nan 0.000 0.398 6 V N 3.243 123.037 119.914 -0.200 0.000 2.443 6 V HA 0.498 4.631 4.120 0.021 0.000 0.293 6 V C -1.240 174.746 176.094 -0.180 0.000 1.021 6 V CA -0.728 61.520 62.300 -0.086 0.000 0.848 6 V CB 1.314 33.111 31.823 -0.044 0.000 0.998 6 V HN 0.799 nan 8.190 nan 0.000 0.424 7 H N 2.670 121.716 119.070 -0.039 0.000 2.457 7 H HA 0.798 5.353 4.556 -0.002 0.000 0.335 7 H C -0.463 174.854 175.328 -0.018 0.000 1.115 7 H CA -0.747 55.285 56.048 -0.027 0.000 1.219 7 H CB 1.961 31.707 29.762 -0.026 0.000 1.471 7 H HN 0.455 nan 8.280 nan 0.000 0.491 8 V N 4.011 123.980 119.914 0.092 0.000 2.760 8 V HA 0.671 4.804 4.120 0.021 0.000 0.309 8 V C -1.255 174.862 176.094 0.040 0.000 1.077 8 V CA -0.684 61.648 62.300 0.052 0.000 0.910 8 V CB 1.505 33.338 31.823 0.016 0.000 1.008 8 V HN 1.024 nan 8.190 nan 0.000 0.424 9 R N 5.053 125.573 120.500 0.034 0.000 2.739 9 R HA 0.910 5.263 4.340 0.021 0.000 0.271 9 R C -0.917 175.389 176.300 0.011 0.000 1.010 9 R CA -0.581 55.532 56.100 0.023 0.000 0.897 9 R CB 2.009 32.328 30.300 0.032 0.000 1.236 9 R HN 0.879 nan 8.270 nan 0.000 0.466 10 A N 0.882 123.704 122.820 0.003 0.000 2.316 10 A HA 0.547 4.880 4.320 0.021 0.000 0.284 10 A C -0.474 177.108 177.584 -0.003 0.000 1.115 10 A CA -0.458 51.577 52.037 -0.005 0.000 0.812 10 A CB 1.253 20.246 19.000 -0.010 0.000 1.064 10 A HN 0.633 nan 8.150 nan 0.000 0.489 11 S N 1.143 116.838 115.700 -0.008 0.000 2.594 11 S HA 0.573 5.056 4.470 0.021 0.000 0.296 11 S C -1.236 173.356 174.600 -0.014 0.000 1.124 11 S CA -0.774 57.421 58.200 -0.009 0.000 1.011 11 S CB 0.564 63.759 63.200 -0.008 0.000 1.016 11 S HN 0.524 nan 8.310 nan 0.000 0.485 12 K N 5.259 125.652 120.400 -0.012 0.000 2.521 12 K HA 0.444 4.777 4.320 0.021 0.000 0.248 12 K C -1.097 175.496 176.600 -0.011 0.000 0.978 12 K CA -0.186 56.093 56.287 -0.013 0.000 0.947 12 K CB 0.979 33.472 32.500 -0.011 0.000 1.165 12 K HN 0.639 nan 8.250 nan 0.000 0.445 13 I N 2.362 122.924 120.570 -0.013 0.000 2.382 13 I HA 0.205 4.388 4.170 0.021 0.000 0.286 13 I C 0.528 176.640 176.117 -0.008 0.000 1.002 13 I CA -0.798 60.495 61.300 -0.011 0.000 1.135 13 I CB 1.510 39.501 38.000 -0.014 0.000 1.288 13 I HN 0.256 nan 8.210 nan 0.000 0.448 14 K N 6.894 127.293 120.400 -0.002 0.000 2.414 14 K HA 0.304 4.637 4.320 0.021 0.000 0.272 14 K C -0.725 175.879 176.600 0.006 0.000 0.993 14 K CA -0.226 56.063 56.287 0.004 0.000 0.964 14 K CB 0.731 33.235 32.500 0.007 0.000 0.925 14 K HN 0.564 nan 8.250 nan 0.000 0.487 15 L N 4.777 126.008 121.223 0.012 0.000 2.350 15 L HA 0.154 4.507 4.340 0.021 0.000 0.275 15 L C 1.498 178.382 176.870 0.023 0.000 1.099 15 L CA -0.342 54.506 54.840 0.014 0.000 0.808 15 L CB 1.095 43.167 42.059 0.022 0.000 1.149 15 L HN 0.739 nan 8.230 nan 0.000 0.442 16 K N 1.318 121.731 120.400 0.023 0.000 2.160 16 K HA -0.157 4.176 4.320 0.021 0.000 0.206 16 K C -0.050 176.571 176.600 0.035 0.000 1.047 16 K CA 1.291 57.594 56.287 0.027 0.000 0.930 16 K CB -0.019 32.499 32.500 0.029 0.000 0.720 16 K HN 0.680 nan 8.250 nan 0.000 0.450 17 E N -0.176 120.053 120.200 0.048 0.000 2.363 17 E HA 0.119 4.482 4.350 0.021 0.000 0.281 17 E C -1.069 175.587 176.600 0.094 0.000 0.953 17 E CA -0.972 55.465 56.400 0.062 0.000 0.778 17 E CB 1.058 30.796 29.700 0.063 0.000 1.220 17 E HN -0.001 nan 8.360 nan 0.000 0.431 18 T N 0.316 114.925 114.554 0.091 0.000 2.933 18 T HA 0.134 4.497 4.350 0.021 0.000 0.306 18 T C -0.287 174.528 174.700 0.191 0.000 1.045 18 T CA -0.330 61.841 62.100 0.119 0.000 1.143 18 T CB 0.130 69.046 68.868 0.080 0.000 1.003 18 T HN 0.383 nan 8.240 nan 0.000 0.540 19 F N 2.503 122.469 119.950 0.027 0.000 2.411 19 F HA 0.471 5.011 4.527 0.022 0.000 0.352 19 F C 0.002 175.821 175.800 0.031 0.000 1.123 19 F CA -0.900 57.114 58.000 0.024 0.000 1.044 19 F CB 1.221 40.235 39.000 0.024 0.000 1.135 19 F HN 0.700 nan 8.300 nan 0.000 0.461 20 T N 8.077 122.382 114.554 -0.415 0.000 2.770 20 T HA 0.617 4.980 4.350 0.021 0.000 0.283 20 T C -0.075 174.293 174.700 -0.554 0.000 0.988 20 T CA -0.392 61.490 62.100 -0.363 0.000 0.957 20 T CB 0.672 69.423 68.868 -0.194 0.000 0.930 20 T HN 0.555 nan 8.240 nan 0.000 0.443 21 I N -0.293 120.030 120.570 -0.411 0.000 3.206 21 I HA 0.824 5.007 4.170 0.021 0.000 0.313 21 I C 1.325 177.292 176.117 -0.250 0.000 1.103 21 I CA -1.502 59.589 61.300 -0.347 0.000 0.985 21 I CB 1.224 39.060 38.000 -0.272 0.000 1.240 21 I HN 0.545 nan 8.210 nan 0.000 0.464 22 A N 1.843 124.533 122.820 -0.215 0.000 1.940 22 A HA -0.041 4.292 4.320 0.021 0.000 0.219 22 A C 1.983 179.428 177.584 -0.231 0.000 1.176 22 A CA 1.629 53.549 52.037 -0.194 0.000 0.631 22 A CB -0.995 17.894 19.000 -0.186 0.000 0.814 22 A HN 0.767 nan 8.150 nan 0.000 0.446 23 L N -1.948 119.108 121.223 -0.279 0.000 2.291 23 L HA 0.240 4.593 4.340 0.021 0.000 0.214 23 L C 1.372 177.774 176.870 -0.779 0.000 1.120 23 L CA 0.521 55.105 54.840 -0.426 0.000 0.799 23 L CB -0.699 41.149 42.059 -0.351 0.000 0.925 23 L HN 0.623 nan 8.230 nan 0.000 0.446 24 G N -1.271 107.157 108.800 -0.619 0.000 2.352 24 G HA2 0.099 4.072 3.960 0.021 0.000 0.283 24 G HA3 0.099 4.072 3.960 0.021 0.000 0.283 24 G C -1.180 173.624 174.900 -0.161 0.000 1.308 24 G CA -0.674 44.089 45.100 -0.562 0.000 0.892 24 G HN -0.200 nan 8.290 nan 0.000 0.504 25 T N 0.758 115.375 114.554 0.105 0.000 2.918 25 T HA 0.684 5.047 4.350 0.021 0.000 0.286 25 T C -0.338 174.554 174.700 0.321 0.000 1.026 25 T CA -0.418 61.783 62.100 0.169 0.000 1.031 25 T CB 1.325 70.249 68.868 0.094 0.000 1.046 25 T HN 0.482 nan 8.240 nan 0.000 0.479 26 I N 3.438 124.162 120.570 0.257 0.000 2.418 26 I HA 0.307 4.490 4.170 0.021 0.000 0.287 26 I C 0.964 177.175 176.117 0.157 0.000 1.008 26 I CA -0.720 60.707 61.300 0.212 0.000 1.104 26 I CB 1.827 39.983 38.000 0.261 0.000 1.264 26 I HN 0.795 nan 8.210 nan 0.000 0.438 27 E N 3.620 123.875 120.200 0.091 0.000 2.465 27 E HA 0.099 4.462 4.350 0.021 0.000 0.209 27 E C -0.059 176.564 176.600 0.039 0.000 0.951 27 E CA 0.151 56.592 56.400 0.068 0.000 0.997 27 E CB 0.794 30.526 29.700 0.053 0.000 1.025 27 E HN 0.502 nan 8.360 nan 0.000 0.500 28 S N -0.315 115.399 115.700 0.023 0.000 2.537 28 S HA 0.727 5.210 4.470 0.021 0.000 0.271 28 S C -1.000 173.593 174.600 -0.013 0.000 1.148 28 S CA -0.540 57.662 58.200 0.003 0.000 0.868 28 S CB 1.662 64.861 63.200 -0.002 0.000 1.115 28 S HN 0.326 nan 8.310 nan 0.000 0.461 29 A N 1.928 124.736 122.820 -0.021 0.000 2.478 29 A HA 0.597 4.930 4.320 0.021 0.000 0.327 29 A C -0.841 176.724 177.584 -0.031 0.000 1.431 29 A CA -0.543 51.474 52.037 -0.033 0.000 1.014 29 A CB -0.342 18.633 19.000 -0.042 0.000 1.143 29 A HN 0.691 nan 8.150 nan 0.000 0.532 30 D N 2.377 122.755 120.400 -0.036 0.000 2.349 30 D HA 0.469 5.122 4.640 0.021 0.000 0.232 30 D C -0.034 176.244 176.300 -0.037 0.000 1.071 30 D CA 0.189 54.169 54.000 -0.034 0.000 0.832 30 D CB 1.588 42.366 40.800 -0.037 0.000 1.086 30 D HN 0.507 nan 8.370 nan 0.000 0.504 31 S N -0.118 115.565 115.700 -0.029 0.000 2.632 31 S HA 0.820 5.303 4.470 0.021 0.000 0.289 31 S C -0.663 173.926 174.600 -0.018 0.000 1.115 31 S CA -1.092 57.092 58.200 -0.027 0.000 0.889 31 S CB 2.084 65.268 63.200 -0.026 0.000 1.116 31 S HN 0.379 nan 8.310 nan 0.000 0.486 32 A N 1.716 124.526 122.820 -0.016 0.000 2.260 32 A HA 0.697 5.030 4.320 0.021 0.000 0.308 32 A C -0.316 177.274 177.584 0.010 0.000 1.254 32 A CA -0.771 51.261 52.037 -0.007 0.000 0.874 32 A CB -0.281 18.709 19.000 -0.016 0.000 1.153 32 A HN 0.812 nan 8.150 nan 0.000 0.527 33 I N 3.470 124.054 120.570 0.023 0.000 2.321 33 I HA 0.304 4.487 4.170 0.021 0.000 0.291 33 I C -0.543 175.612 176.117 0.062 0.000 0.998 33 I CA -0.562 60.767 61.300 0.048 0.000 1.227 33 I CB 1.625 39.658 38.000 0.054 0.000 1.368 33 I HN 0.285 nan 8.210 nan 0.000 0.466 34 V N 6.418 126.374 119.914 0.070 0.000 2.547 34 V HA 0.362 4.494 4.120 0.021 0.000 0.299 34 V C -0.168 175.950 176.094 0.041 0.000 1.040 34 V CA -0.614 61.721 62.300 0.059 0.000 0.913 34 V CB 1.870 33.719 31.823 0.043 0.000 0.992 34 V HN 0.679 nan 8.190 nan 0.000 0.449 35 E N 4.523 124.731 120.200 0.014 0.000 2.216 35 E HA 0.504 4.867 4.350 0.021 0.000 0.260 35 E C -1.250 175.337 176.600 -0.022 0.000 0.880 35 E CA -0.402 55.915 56.400 -0.139 0.000 0.765 35 E CB 2.355 31.903 29.700 -0.252 0.000 1.174 35 E HN 0.533 nan 8.360 nan 0.000 0.417 36 I N 2.795 123.301 120.570 -0.107 0.000 2.312 36 I HA 0.175 4.358 4.170 0.021 0.000 0.290 36 I C 0.186 176.256 176.117 -0.077 0.000 1.008 36 I CA -0.351 60.924 61.300 -0.042 0.000 1.226 36 I CB 1.089 39.042 38.000 -0.078 0.000 1.371 36 I HN 0.467 nan 8.210 nan 0.000 0.468 37 E N 5.710 125.922 120.200 0.020 0.000 2.191 37 E HA 0.364 4.727 4.350 0.021 0.000 0.278 37 E C -0.471 176.120 176.600 -0.014 0.000 0.972 37 E CA -0.550 55.848 56.400 -0.004 0.000 0.804 37 E CB 1.405 31.166 29.700 0.101 0.000 1.110 37 E HN 0.662 nan 8.360 nan 0.000 0.394 38 T N 1.026 115.557 114.554 -0.037 0.000 2.912 38 T HA 0.225 4.588 4.350 0.021 0.000 0.280 38 T C 1.043 175.734 174.700 -0.016 0.000 0.989 38 T CA -0.762 61.319 62.100 -0.032 0.000 0.995 38 T CB 1.344 70.187 68.868 -0.041 0.000 1.077 38 T HN 0.471 nan 8.240 nan 0.000 0.531 39 E N 0.881 121.073 120.200 -0.012 0.000 2.118 39 E HA -0.193 4.170 4.350 0.021 0.000 0.195 39 E C 1.931 178.527 176.600 -0.005 0.000 0.992 39 E CA 1.707 58.103 56.400 -0.007 0.000 0.804 39 E CB -0.125 29.572 29.700 -0.006 0.000 0.741 39 E HN 0.964 nan 8.360 nan 0.000 0.458 40 E N -0.123 120.074 120.200 -0.005 0.000 2.478 40 E HA -0.004 4.359 4.350 0.021 0.000 0.198 40 E C 1.283 177.879 176.600 -0.007 0.000 1.046 40 E CA 0.755 57.153 56.400 -0.003 0.000 0.870 40 E CB 0.138 29.840 29.700 0.002 0.000 0.818 40 E HN 0.243 nan 8.360 nan 0.000 0.527 41 G N 1.068 109.860 108.800 -0.013 0.000 2.278 41 G HA2 -0.226 3.747 3.960 0.021 0.000 0.210 41 G HA3 -0.226 3.747 3.960 0.021 0.000 0.210 41 G C 0.224 175.104 174.900 -0.032 0.000 1.000 41 G CA -0.020 45.070 45.100 -0.018 0.000 0.635 41 G HN 0.166 nan 8.290 nan 0.000 0.495 42 L N 1.398 122.599 121.223 -0.036 0.000 2.456 42 L HA 0.508 4.861 4.340 0.021 0.000 0.272 42 L C 0.369 177.181 176.870 -0.096 0.000 1.189 42 L CA -0.220 54.588 54.840 -0.054 0.000 0.846 42 L CB 1.224 43.255 42.059 -0.047 0.000 1.111 42 L HN 0.002 nan 8.230 nan 0.000 0.475 43 V N 1.686 121.516 119.914 -0.140 0.000 2.588 43 V HA 0.611 4.744 4.120 0.021 0.000 0.304 43 V C 0.378 176.253 176.094 -0.365 0.000 1.042 43 V CA -0.571 61.571 62.300 -0.264 0.000 0.877 43 V CB 1.787 33.402 31.823 -0.346 0.000 0.996 43 V HN 0.878 nan 8.190 nan 0.000 0.425 44 G N 2.577 111.155 108.800 -0.371 0.000 2.388 44 G HA2 0.647 4.620 3.960 0.021 0.000 0.330 44 G HA3 0.647 4.620 3.960 0.021 0.000 0.330 44 G C -1.634 173.008 174.900 -0.429 0.000 1.142 44 G CA -0.362 44.553 45.100 -0.308 0.000 0.908 44 G HN 0.475 nan 8.290 nan 0.000 0.473 45 Y N 0.154 120.436 120.300 -0.030 0.000 2.360 45 Y HA 0.660 5.220 4.550 0.016 0.000 0.337 45 Y C 0.844 176.739 175.900 -0.008 0.000 1.039 45 Y CA -0.196 57.893 58.100 -0.020 0.000 1.109 45 Y CB 2.563 41.011 38.460 -0.020 0.000 1.201 45 Y HN 0.766 nan 8.280 nan 0.000 0.458 46 G N 1.285 110.168 108.800 0.138 0.000 2.694 46 G HA2 0.615 4.588 3.960 0.021 0.000 0.290 46 G HA3 0.615 4.588 3.960 0.021 0.000 0.290 46 G C -1.985 172.961 174.900 0.076 0.000 1.386 46 G CA -0.818 44.334 45.100 0.088 0.000 0.872 46 G HN 0.521 nan 8.290 nan 0.000 0.475 47 E N -0.852 119.378 120.200 0.050 0.000 2.343 47 E HA 0.590 4.953 4.350 0.021 0.000 0.278 47 E C -0.824 175.784 176.600 0.013 0.000 0.910 47 E CA -1.052 55.366 56.400 0.029 0.000 0.757 47 E CB 2.074 31.785 29.700 0.019 0.000 1.218 47 E HN 0.796 nan 8.360 nan 0.000 0.435 48 G N 1.528 110.328 108.800 0.001 0.000 2.744 48 G HA2 0.541 4.514 3.960 0.021 0.000 0.309 48 G HA3 0.541 4.514 3.960 0.021 0.000 0.309 48 G C -0.463 174.418 174.900 -0.031 0.000 1.328 48 G CA -0.527 44.563 45.100 -0.015 0.000 1.034 48 G HN 0.414 nan 8.290 nan 0.000 0.518 49 G N 4.082 112.857 108.800 -0.040 0.000 3.102 49 G HA2 0.617 4.590 3.960 0.021 0.000 0.345 49 G HA3 0.617 4.590 3.960 0.021 0.000 0.345 49 G C -2.309 172.555 174.900 -0.061 0.000 1.200 49 G CA -1.301 43.770 45.100 -0.048 0.000 1.163 49 G HN 0.442 nan 8.290 nan 0.000 0.465 50 P HA 0.240 nan 4.420 nan 0.000 0.275 50 P C 0.246 177.500 177.300 -0.076 0.000 1.227 50 P CA 0.000 63.056 63.100 -0.074 0.000 0.781 50 P CB 2.066 33.722 31.700 -0.073 0.000 0.906 51 G N 3.173 111.933 108.800 -0.066 0.000 2.788 51 G HA2 0.222 4.195 3.960 0.021 0.000 0.327 51 G HA3 0.222 4.195 3.960 0.021 0.000 0.327 51 G C 0.806 175.669 174.900 -0.061 0.000 1.249 51 G CA -0.566 44.496 45.100 -0.063 0.000 1.063 51 G HN 0.585 nan 8.290 nan 0.000 0.497 52 I N 2.024 122.496 120.570 -0.164 0.000 2.315 52 I HA -0.181 4.002 4.170 0.021 0.000 0.251 52 I C 1.598 177.715 176.117 0.000 0.000 1.125 52 I CA 1.173 62.396 61.300 -0.129 0.000 1.392 52 I CB 0.124 37.984 38.000 -0.235 0.000 1.065 52 I HN 0.453 nan 8.210 nan 0.000 0.424 53 F N 0.314 120.293 119.950 0.049 0.000 2.502 53 F HA -0.120 4.420 4.527 0.023 0.000 0.298 53 F C 2.040 177.885 175.800 0.075 0.000 1.111 53 F CA 0.697 58.728 58.000 0.051 0.000 1.445 53 F CB -0.499 38.523 39.000 0.037 0.000 1.081 53 F HN 0.060 nan 8.300 nan 0.000 0.558 54 I N -0.943 119.777 120.570 0.249 0.000 2.899 54 I HA -0.024 4.159 4.170 0.021 0.000 0.257 54 I C 2.261 178.548 176.117 0.283 0.000 1.115 54 I CA 1.718 63.152 61.300 0.223 0.000 1.451 54 I CB -1.588 36.481 38.000 0.114 0.000 1.251 54 I HN 0.129 nan 8.210 nan 0.000 0.456 55 T N -2.531 112.143 114.554 0.200 0.000 2.985 55 T HA 0.360 4.723 4.350 0.021 0.000 0.254 55 T C 1.537 176.437 174.700 0.334 0.000 1.021 55 T CA 0.640 62.940 62.100 0.333 0.000 0.957 55 T CB 0.698 69.678 68.868 0.187 0.000 1.047 55 T HN 0.472 nan 8.240 nan 0.000 0.511 56 G N 1.401 110.317 108.800 0.193 0.000 2.179 56 G HA2 -0.245 3.728 3.960 0.021 0.000 0.260 56 G HA3 -0.245 3.728 3.960 0.021 0.000 0.260 56 G C -0.176 174.783 174.900 0.100 0.000 0.977 56 G CA 0.140 45.328 45.100 0.147 0.000 0.641 56 G HN 0.664 nan 8.290 nan 0.000 0.533 57 E N 1.213 121.458 120.200 0.076 0.000 2.383 57 E HA 0.483 4.845 4.350 0.021 0.000 0.264 57 E C 0.858 177.440 176.600 -0.030 0.000 1.050 57 E CA 0.698 57.102 56.400 0.008 0.000 0.896 57 E CB 0.648 30.317 29.700 -0.051 0.000 0.982 57 E HN 0.470 nan 8.360 nan 0.000 0.424 58 T N -0.539 113.993 114.554 -0.037 0.000 2.930 58 T HA 0.246 4.608 4.350 0.021 0.000 0.290 58 T C 0.563 175.230 174.700 -0.054 0.000 1.052 58 T CA -0.921 61.149 62.100 -0.050 0.000 1.017 58 T CB 1.099 69.944 68.868 -0.038 0.000 1.137 58 T HN 0.294 nan 8.240 nan 0.000 0.511 59 L N 1.485 122.676 121.223 -0.054 0.000 2.056 59 L HA 0.197 4.550 4.340 0.021 0.000 0.207 59 L C 2.740 179.581 176.870 -0.048 0.000 1.078 59 L CA 2.424 57.234 54.840 -0.050 0.000 0.749 59 L CB -1.407 40.625 42.059 -0.044 0.000 0.901 59 L HN 0.949 nan 8.230 nan 0.000 0.433 60 A N -0.680 122.114 122.820 -0.044 0.000 1.902 60 A HA -0.067 4.266 4.320 0.021 0.000 0.217 60 A C 2.324 179.876 177.584 -0.053 0.000 1.181 60 A CA 1.551 53.563 52.037 -0.043 0.000 0.623 60 A CB -1.525 17.455 19.000 -0.034 0.000 0.818 60 A HN 0.512 nan 8.150 nan 0.000 0.443 61 G N -1.382 107.386 108.800 -0.053 0.000 2.408 61 G HA2 -0.097 3.876 3.960 0.021 0.000 0.217 61 G HA3 -0.097 3.876 3.960 0.021 0.000 0.217 61 G C 1.541 176.384 174.900 -0.096 0.000 1.150 61 G CA 1.561 46.623 45.100 -0.064 0.000 0.776 61 G HN 0.425 nan 8.290 nan 0.000 0.542 62 T N 1.335 115.836 114.554 -0.089 0.000 2.788 62 T HA -0.061 4.302 4.350 0.021 0.000 0.268 62 T C 2.333 176.965 174.700 -0.113 0.000 1.044 62 T CA 0.790 62.827 62.100 -0.105 0.000 1.139 62 T CB -0.132 68.690 68.868 -0.078 0.000 0.867 62 T HN 0.045 nan 8.240 nan 0.000 0.454 63 L N 1.087 122.257 121.223 -0.087 0.000 2.027 63 L HA 0.018 4.370 4.340 0.021 0.000 0.206 63 L C 2.525 179.330 176.870 -0.108 0.000 1.074 63 L CA 1.608 56.400 54.840 -0.080 0.000 0.745 63 L CB -0.839 41.187 42.059 -0.055 0.000 0.898 63 L HN 0.301 nan 8.230 nan 0.000 0.433 64 E N -1.022 119.110 120.200 -0.113 0.000 2.077 64 E HA -0.207 4.156 4.350 0.021 0.000 0.193 64 E C 1.888 178.364 176.600 -0.208 0.000 0.989 64 E CA 1.677 58.000 56.400 -0.127 0.000 0.800 64 E CB 0.112 29.750 29.700 -0.102 0.000 0.746 64 E HN 0.463 nan 8.360 nan 0.000 0.452 65 T N 1.080 115.465 114.554 -0.283 0.000 2.777 65 T HA -0.098 4.265 4.350 0.021 0.000 0.266 65 T C 1.877 176.127 174.700 -0.749 0.000 1.040 65 T CA 1.113 62.887 62.100 -0.544 0.000 1.141 65 T CB -0.146 68.389 68.868 -0.555 0.000 0.868 65 T HN 0.182 nan 8.240 nan 0.000 0.444 66 I N 0.900 121.221 120.570 -0.415 0.000 2.286 66 I HA -0.152 4.031 4.170 0.021 0.000 0.248 66 I C 2.768 178.808 176.117 -0.128 0.000 1.115 66 I CA 1.252 62.427 61.300 -0.208 0.000 1.392 66 I CB -0.309 37.654 38.000 -0.063 0.000 1.065 66 I HN 0.326 nan 8.210 nan 0.000 0.418 67 E N 1.177 121.291 120.200 -0.143 0.000 2.077 67 E HA -0.204 4.159 4.350 0.021 0.000 0.193 67 E C 2.385 178.937 176.600 -0.080 0.000 0.989 67 E CA 1.089 57.436 56.400 -0.089 0.000 0.800 67 E CB 0.044 29.693 29.700 -0.085 0.000 0.746 67 E HN 0.475 nan 8.360 nan 0.000 0.452 68 L N 0.092 121.226 121.223 -0.147 0.000 2.017 68 L HA -0.190 4.163 4.340 0.021 0.000 0.208 68 L C 2.499 179.402 176.870 0.055 0.000 1.073 68 L CA 0.940 55.726 54.840 -0.090 0.000 0.745 68 L CB -0.512 41.447 42.059 -0.167 0.000 0.894 68 L HN 0.153 nan 8.230 nan 0.000 0.432 69 F N 0.500 120.421 119.950 -0.048 0.000 2.102 69 F HA -0.090 4.448 4.527 0.018 0.000 0.298 69 F C 2.577 178.339 175.800 -0.064 0.000 1.105 69 F CA 0.936 58.901 58.000 -0.060 0.000 1.239 69 F CB -1.774 37.182 39.000 -0.073 0.000 0.991 69 F HN 0.017 nan 8.300 nan 0.000 0.474 70 G N 0.137 109.023 108.800 0.144 0.000 2.491 70 G HA2 -0.300 3.673 3.960 0.021 0.000 0.218 70 G HA3 -0.300 3.673 3.960 0.021 0.000 0.218 70 G C 1.424 176.330 174.900 0.010 0.000 1.180 70 G CA 0.978 46.104 45.100 0.043 0.000 0.774 70 G HN 0.542 nan 8.290 nan 0.000 0.562 71 Q N -0.115 119.689 119.800 0.006 0.000 2.488 71 Q HA 0.405 4.758 4.340 0.021 0.000 0.211 71 Q C 2.100 178.102 176.000 0.003 0.000 0.967 71 Q CA 1.003 56.801 55.803 -0.009 0.000 0.926 71 Q CB -0.052 28.677 28.738 -0.016 0.000 0.992 71 Q HN 0.418 nan 8.270 nan 0.000 0.506 72 A N 1.583 124.418 122.820 0.025 0.000 2.197 72 A HA 0.177 4.510 4.320 0.021 0.000 0.210 72 A C 1.835 179.414 177.584 -0.008 0.000 1.180 72 A CA 0.093 52.141 52.037 0.019 0.000 0.846 72 A CB -0.116 18.916 19.000 0.053 0.000 0.884 72 A HN 0.541 nan 8.150 nan 0.000 0.487 73 I N -3.077 117.482 120.570 -0.017 0.000 3.956 73 I HA 0.321 4.504 4.170 0.021 0.000 0.333 73 I C -0.461 175.631 176.117 -0.043 0.000 1.302 73 I CA -0.574 60.699 61.300 -0.045 0.000 1.122 73 I CB 0.029 37.987 38.000 -0.071 0.000 1.013 73 I HN -0.152 nan 8.210 nan 0.000 0.405 74 I N 3.710 124.259 120.570 -0.034 0.000 2.752 74 I HA 0.092 4.275 4.170 0.021 0.000 0.289 74 I C 1.566 177.664 176.117 -0.032 0.000 1.197 74 I CA 1.497 62.776 61.300 -0.035 0.000 1.432 74 I CB -0.251 37.728 38.000 -0.034 0.000 1.359 74 I HN 0.630 nan 8.210 nan 0.000 0.571 75 G N 5.455 114.237 108.800 -0.031 0.000 2.217 75 G HA2 -0.223 3.750 3.960 0.021 0.000 0.246 75 G HA3 -0.223 3.750 3.960 0.021 0.000 0.246 75 G C 0.283 175.168 174.900 -0.026 0.000 0.990 75 G CA -0.295 44.790 45.100 -0.025 0.000 0.627 75 G HN 0.464 nan 8.290 nan 0.000 0.522 76 L N 0.645 121.847 121.223 -0.035 0.000 2.439 76 L HA 0.413 4.766 4.340 0.021 0.000 0.261 76 L C 0.622 177.470 176.870 -0.037 0.000 1.153 76 L CA -0.958 53.859 54.840 -0.038 0.000 0.808 76 L CB 0.733 42.758 42.059 -0.056 0.000 1.126 76 L HN 0.162 nan 8.230 nan 0.000 0.460 77 N N 1.821 120.509 118.700 -0.021 0.000 2.444 77 N HA 0.159 4.911 4.740 0.021 0.000 0.271 77 N C -1.981 173.503 175.510 -0.043 0.000 1.069 77 N CA -1.701 51.351 53.050 0.005 0.000 0.965 77 N CB 1.834 40.358 38.487 0.062 0.000 1.092 77 N HN 0.226 nan 8.380 nan 0.000 0.476 78 P HA -0.059 nan 4.420 nan 0.000 0.219 78 P C 0.766 177.870 177.300 -0.326 0.000 1.146 78 P CA 1.092 64.040 63.100 -0.253 0.000 0.808 78 P CB 0.043 31.539 31.700 -0.341 0.000 0.779 79 F N -1.285 118.584 119.950 -0.136 0.000 2.407 79 F HA -0.023 4.518 4.527 0.024 0.000 0.299 79 F C 1.389 177.110 175.800 -0.131 0.000 1.097 79 F CA 0.739 58.655 58.000 -0.139 0.000 1.422 79 F CB -0.841 38.105 39.000 -0.091 0.000 1.067 79 F HN -0.118 nan 8.300 nan 0.000 0.539 80 N N 1.339 120.061 118.700 0.036 0.000 3.254 80 N HA -0.030 4.723 4.740 0.021 0.000 0.308 80 N C 1.314 176.771 175.510 -0.088 0.000 1.281 80 N CA 0.121 53.164 53.050 -0.011 0.000 1.212 80 N CB -0.443 38.035 38.487 -0.015 0.000 1.478 80 N HN 0.145 nan 8.380 nan 0.000 0.548 81 I N 0.658 121.154 120.570 -0.123 0.000 2.614 81 I HA -0.124 4.058 4.170 0.021 0.000 0.258 81 I C 1.802 177.767 176.117 -0.252 0.000 1.189 81 I CA 1.219 62.396 61.300 -0.204 0.000 1.462 81 I CB 0.133 37.991 38.000 -0.237 0.000 1.092 81 I HN 0.299 nan 8.210 nan 0.000 0.442 82 E N 0.463 120.568 120.200 -0.158 0.000 2.047 82 E HA -0.275 4.088 4.350 0.021 0.000 0.191 82 E C 2.137 178.693 176.600 -0.073 0.000 0.987 82 E CA 1.212 57.547 56.400 -0.108 0.000 0.799 82 E CB -0.274 29.432 29.700 0.011 0.000 0.752 82 E HN 0.516 nan 8.360 nan 0.000 0.449 83 K N 0.768 121.128 120.400 -0.065 0.000 2.103 83 K HA -0.050 4.283 4.320 0.021 0.000 0.204 83 K C 2.270 178.810 176.600 -0.101 0.000 1.052 83 K CA 0.530 56.781 56.287 -0.061 0.000 0.945 83 K CB -0.048 32.423 32.500 -0.048 0.000 0.722 83 K HN 0.007 nan 8.250 nan 0.000 0.443 84 I N 0.623 121.104 120.570 -0.148 0.000 2.208 84 I HA -0.312 3.870 4.170 0.021 0.000 0.245 84 I C 2.313 178.239 176.117 -0.318 0.000 1.097 84 I CA 1.227 62.387 61.300 -0.233 0.000 1.363 84 I CB -0.352 37.485 38.000 -0.271 0.000 1.051 84 I HN 0.332 nan 8.210 nan 0.000 0.413 85 H N 0.049 118.971 119.070 -0.247 0.000 2.428 85 H HA -0.139 4.431 4.556 0.023 0.000 0.296 85 H C 2.093 177.328 175.328 -0.155 0.000 1.062 85 H CA 1.366 57.283 56.048 -0.218 0.000 1.350 85 H CB 0.071 29.710 29.762 -0.204 0.000 1.403 85 H HN 0.460 nan 8.280 nan 0.000 0.533 86 E N 0.819 121.008 120.200 -0.018 0.000 2.051 86 E HA -0.125 4.238 4.350 0.021 0.000 0.192 86 E C 2.280 178.850 176.600 -0.049 0.000 0.991 86 E CA 1.202 57.595 56.400 -0.013 0.000 0.799 86 E CB 0.170 29.864 29.700 -0.010 0.000 0.748 86 E HN 0.085 nan 8.360 nan 0.000 0.449 87 V N 1.258 121.116 119.914 -0.093 0.000 2.287 87 V HA -0.311 3.822 4.120 0.021 0.000 0.248 87 V C 2.519 178.528 176.094 -0.140 0.000 1.053 87 V CA 2.143 64.385 62.300 -0.096 0.000 1.027 87 V CB -0.459 31.298 31.823 -0.110 0.000 0.646 87 V HN 0.399 nan 8.190 nan 0.000 0.447 88 M N -0.481 118.918 119.600 -0.335 0.000 2.159 88 M HA -0.167 4.326 4.480 0.021 0.000 0.263 88 M C 1.892 178.085 176.300 -0.177 0.000 1.063 88 M CA 1.691 56.622 55.300 -0.615 0.000 1.110 88 M CB -0.657 31.213 32.600 -1.216 0.000 1.374 88 M HN 0.314 nan 8.290 nan 0.000 0.411 89 D N 0.360 120.712 120.400 -0.080 0.000 2.219 89 D HA -0.112 4.541 4.640 0.021 0.000 0.205 89 D C 1.830 178.169 176.300 0.065 0.000 0.970 89 D CA 1.083 55.106 54.000 0.038 0.000 0.851 89 D CB -0.197 40.637 40.800 0.058 0.000 0.943 89 D HN 0.329 nan 8.370 nan 0.000 0.488 90 K N 0.182 120.607 120.400 0.042 0.000 2.217 90 K HA 0.031 4.364 4.320 0.021 0.000 0.202 90 K C 2.006 178.655 176.600 0.083 0.000 1.051 90 K CA 0.379 56.698 56.287 0.054 0.000 0.952 90 K CB 0.156 32.675 32.500 0.032 0.000 0.736 90 K HN 0.078 nan 8.250 nan 0.000 0.453 91 I N -0.458 120.187 120.570 0.126 0.000 2.400 91 I HA -0.094 4.089 4.170 0.021 0.000 0.248 91 I C 0.938 177.166 176.117 0.186 0.000 1.109 91 I CA 0.338 61.747 61.300 0.181 0.000 1.425 91 I CB 0.360 38.553 38.000 0.323 0.000 1.094 91 I HN -0.023 nan 8.210 nan 0.000 0.425 92 S N -0.451 115.398 115.700 0.248 0.000 2.557 92 S HA 0.602 5.085 4.470 0.021 0.000 0.291 92 S C 0.453 175.169 174.600 0.193 0.000 1.116 92 S CA -0.357 57.965 58.200 0.204 0.000 0.992 92 S CB 1.837 65.173 63.200 0.226 0.000 1.028 92 S HN 0.189 nan 8.310 nan 0.000 0.484 93 A N 3.474 126.401 122.820 0.178 0.000 2.066 93 A HA 0.363 4.696 4.320 0.021 0.000 0.218 93 A C 0.256 178.030 177.584 0.317 0.000 1.157 93 A CA 0.668 52.823 52.037 0.198 0.000 0.670 93 A CB -0.247 18.848 19.000 0.158 0.000 0.804 93 A HN 1.054 nan 8.150 nan 0.000 0.453 94 F N -1.894 118.124 119.950 0.113 0.000 2.911 94 F HA 0.499 5.040 4.527 0.024 0.000 0.349 94 F C -0.631 175.239 175.800 0.116 0.000 1.222 94 F CA -0.344 57.728 58.000 0.121 0.000 1.164 94 F CB 0.889 39.957 39.000 0.113 0.000 1.454 94 F HN 0.150 nan 8.300 nan 0.000 0.616 95 A N 7.418 129.973 122.820 -0.441 0.000 3.306 95 A HA 0.380 4.713 4.320 0.021 0.000 0.236 95 A C -2.486 174.933 177.584 -0.275 0.000 1.182 95 A CA -0.515 51.302 52.037 -0.367 0.000 1.024 95 A CB -0.158 18.796 19.000 -0.078 0.000 1.384 95 A HN 0.377 nan 8.150 nan 0.000 0.751 96 P HA -0.213 nan 4.420 nan 0.000 0.218 96 P C 1.585 178.813 177.300 -0.120 0.000 1.148 96 P CA 2.000 64.968 63.100 -0.220 0.000 0.822 96 P CB 0.231 31.772 31.700 -0.265 0.000 0.784 97 A N 0.671 123.400 122.820 -0.152 0.000 1.873 97 A HA -0.020 4.313 4.320 0.021 0.000 0.215 97 A C 2.550 180.122 177.584 -0.021 0.000 1.186 97 A CA 2.160 54.147 52.037 -0.083 0.000 0.616 97 A CB -1.531 17.411 19.000 -0.097 0.000 0.823 97 A HN 0.235 nan 8.150 nan 0.000 0.442 98 A N -0.150 122.668 122.820 -0.004 0.000 1.902 98 A HA -0.147 4.186 4.320 0.021 0.000 0.217 98 A C 2.114 179.852 177.584 0.256 0.000 1.181 98 A CA 1.785 53.875 52.037 0.089 0.000 0.623 98 A CB -0.415 18.578 19.000 -0.011 0.000 0.818 98 A HN 0.544 nan 8.150 nan 0.000 0.443 99 K N -0.284 120.261 120.400 0.241 0.000 2.057 99 K HA -0.023 4.310 4.320 0.021 0.000 0.206 99 K C 2.299 178.920 176.600 0.035 0.000 1.050 99 K CA 1.059 57.394 56.287 0.079 0.000 0.935 99 K CB -0.321 32.201 32.500 0.036 0.000 0.715 99 K HN 0.426 nan 8.250 nan 0.000 0.439 100 A N 1.658 124.513 122.820 0.059 0.000 1.933 100 A HA -0.127 4.206 4.320 0.021 0.000 0.218 100 A C 2.384 179.998 177.584 0.051 0.000 1.175 100 A CA 1.815 53.888 52.037 0.060 0.000 0.628 100 A CB -0.663 18.354 19.000 0.027 0.000 0.814 100 A HN 0.333 nan 8.150 nan 0.000 0.444 101 A N 0.035 122.883 122.820 0.047 0.000 1.877 101 A HA -0.087 4.246 4.320 0.021 0.000 0.216 101 A C 2.041 179.650 177.584 0.040 0.000 1.186 101 A CA 1.687 53.751 52.037 0.046 0.000 0.620 101 A CB -0.464 18.564 19.000 0.045 0.000 0.822 101 A HN 0.415 nan 8.150 nan 0.000 0.443 102 I N 0.342 120.930 120.570 0.030 0.000 2.202 102 I HA -0.179 4.004 4.170 0.021 0.000 0.242 102 I C 2.344 178.432 176.117 -0.047 0.000 1.091 102 I CA 1.771 63.057 61.300 -0.023 0.000 1.368 102 I CB -1.333 36.620 38.000 -0.078 0.000 1.058 102 I HN 0.484 nan 8.210 nan 0.000 0.410 103 D N 1.518 121.897 120.400 -0.035 0.000 2.106 103 D HA -0.219 4.434 4.640 0.021 0.000 0.191 103 D C 2.273 178.703 176.300 0.216 0.000 0.997 103 D CA 1.606 55.661 54.000 0.092 0.000 0.834 103 D CB -0.039 40.903 40.800 0.237 0.000 0.956 103 D HN 0.325 nan 8.370 nan 0.000 0.448 104 I N 1.152 121.815 120.570 0.154 0.000 2.208 104 I HA -0.260 3.923 4.170 0.021 0.000 0.245 104 I C 2.766 178.949 176.117 0.110 0.000 1.097 104 I CA 1.151 62.538 61.300 0.145 0.000 1.363 104 I CB -0.306 37.743 38.000 0.081 0.000 1.051 104 I HN 0.027 nan 8.210 nan 0.000 0.413 105 A N -0.232 122.618 122.820 0.049 0.000 1.933 105 A HA -0.223 4.109 4.320 0.021 0.000 0.218 105 A C 2.432 179.978 177.584 -0.064 0.000 1.175 105 A CA 1.761 53.792 52.037 -0.010 0.000 0.628 105 A CB -1.154 17.823 19.000 -0.038 0.000 0.814 105 A HN 0.544 nan 8.150 nan 0.000 0.444 106 C N -2.296 116.954 119.300 -0.083 0.000 2.446 106 C HA -0.068 4.405 4.460 0.021 0.000 0.277 106 C C 2.470 177.292 174.990 -0.281 0.000 1.275 106 C CA 0.861 59.750 59.018 -0.215 0.000 1.727 106 C CB -1.620 25.959 27.740 -0.267 0.000 2.010 106 C HN 0.713 nan 8.230 nan 0.000 0.486 107 Y N 0.850 121.079 120.300 -0.119 0.000 2.293 107 Y HA -0.160 4.403 4.550 0.021 0.000 0.291 107 Y C 2.287 178.105 175.900 -0.137 0.000 1.137 107 Y CA 1.929 59.960 58.100 -0.115 0.000 1.202 107 Y CB -0.400 38.031 38.460 -0.047 0.000 0.990 107 Y HN 0.316 nan 8.280 nan 0.000 0.537 108 D N 0.145 120.561 120.400 0.026 0.000 2.117 108 D HA -0.165 4.487 4.640 0.021 0.000 0.197 108 D C 2.004 178.253 176.300 -0.085 0.000 0.987 108 D CA 1.246 55.234 54.000 -0.021 0.000 0.829 108 D CB -0.246 40.566 40.800 0.020 0.000 0.961 108 D HN 0.286 nan 8.370 nan 0.000 0.460 109 L N -0.373 120.759 121.223 -0.153 0.000 2.093 109 L HA -0.121 4.232 4.340 0.021 0.000 0.208 109 L C 2.712 179.400 176.870 -0.304 0.000 1.085 109 L CA 0.750 55.464 54.840 -0.210 0.000 0.755 109 L CB -0.297 41.614 42.059 -0.247 0.000 0.904 109 L HN 0.138 nan 8.230 nan 0.000 0.435 110 M N -0.837 118.489 119.600 -0.457 0.000 2.117 110 M HA -0.152 4.341 4.480 0.021 0.000 0.262 110 M C 2.326 178.552 176.300 -0.123 0.000 1.065 110 M CA 1.975 56.900 55.300 -0.624 0.000 1.114 110 M CB -0.935 31.311 32.600 -0.589 0.000 1.361 110 M HN 0.364 nan 8.290 nan 0.000 0.408 111 G N -0.186 108.568 108.800 -0.075 0.000 2.421 111 G HA2 -0.223 3.750 3.960 0.021 0.000 0.216 111 G HA3 -0.223 3.750 3.960 0.021 0.000 0.216 111 G C 1.386 176.280 174.900 -0.011 0.000 1.171 111 G CA 0.557 45.642 45.100 -0.024 0.000 0.775 111 G HN 0.496 nan 8.290 nan 0.000 0.543 112 Q N -0.151 119.631 119.800 -0.030 0.000 2.084 112 Q HA -0.109 4.244 4.340 0.021 0.000 0.202 112 Q C 2.500 178.510 176.000 0.017 0.000 0.978 112 Q CA 1.514 57.311 55.803 -0.010 0.000 0.844 112 Q CB -0.149 28.576 28.738 -0.022 0.000 0.898 112 Q HN 0.354 nan 8.270 nan 0.000 0.426 113 K N 1.028 121.447 120.400 0.032 0.000 2.097 113 K HA -0.071 4.262 4.320 0.021 0.000 0.205 113 K C 1.662 178.342 176.600 0.132 0.000 1.050 113 K CA 1.418 57.767 56.287 0.105 0.000 0.938 113 K CB -0.312 32.313 32.500 0.208 0.000 0.718 113 K HN 0.173 nan 8.250 nan 0.000 0.442 114 A N 0.116 123.031 122.820 0.159 0.000 2.169 114 A HA 0.015 4.348 4.320 0.021 0.000 0.212 114 A C -0.021 177.594 177.584 0.052 0.000 1.153 114 A CA 0.679 52.785 52.037 0.116 0.000 0.756 114 A CB -0.304 18.784 19.000 0.147 0.000 0.813 114 A HN 0.493 nan 8.150 nan 0.000 0.471 115 Q N -1.581 118.242 119.800 0.039 0.000 2.463 115 Q HA -0.162 4.190 4.340 0.021 0.000 0.299 115 Q C -1.189 174.812 176.000 0.002 0.000 1.353 115 Q CA 0.702 56.516 55.803 0.018 0.000 0.828 115 Q CB -1.761 26.988 28.738 0.018 0.000 1.157 115 Q HN 0.649 nan 8.270 nan 0.000 0.436 116 L N -1.040 120.176 121.223 -0.012 0.000 2.434 116 L HA 0.588 4.941 4.340 0.021 0.000 0.260 116 L C -2.413 174.398 176.870 -0.098 0.000 0.983 116 L CA -2.374 52.434 54.840 -0.053 0.000 0.820 116 L CB 2.195 44.224 42.059 -0.049 0.000 1.361 116 L HN -0.168 nan 8.230 nan 0.000 0.410 117 P HA 0.036 nan 4.420 nan 0.000 0.269 117 P C 0.408 177.547 177.300 -0.267 0.000 1.209 117 P CA -0.382 62.594 63.100 -0.207 0.000 0.776 117 P CB 0.737 32.219 31.700 -0.363 0.000 0.876 118 L N 4.409 125.480 121.223 -0.253 0.000 2.079 118 L HA -0.214 4.138 4.340 0.021 0.000 0.210 118 L C 2.073 178.964 176.870 0.035 0.000 1.081 118 L CA 1.958 56.691 54.840 -0.178 0.000 0.752 118 L CB -1.715 40.102 42.059 -0.404 0.000 0.896 118 L HN 0.473 nan 8.230 nan 0.000 0.433 119 Y N -1.690 118.829 120.300 0.364 0.000 2.315 119 Y HA -0.173 4.390 4.550 0.022 0.000 0.288 119 Y C 2.138 178.129 175.900 0.153 0.000 1.154 119 Y CA 1.205 59.460 58.100 0.258 0.000 1.229 119 Y CB -1.177 37.416 38.460 0.221 0.000 0.980 119 Y HN 0.263 nan 8.280 nan 0.000 0.540 120 Q N 0.754 120.369 119.800 -0.309 0.000 2.123 120 Q HA -0.002 4.351 4.340 0.021 0.000 0.199 120 Q C 2.329 178.338 176.000 0.015 0.000 0.966 120 Q CA 1.235 56.963 55.803 -0.124 0.000 0.845 120 Q CB -0.230 28.354 28.738 -0.256 0.000 0.907 120 Q HN 0.615 nan 8.270 nan 0.000 0.439 121 L N 0.095 121.329 121.223 0.017 0.000 2.313 121 L HA -0.035 4.318 4.340 0.021 0.000 0.214 121 L C 1.795 178.738 176.870 0.120 0.000 1.119 121 L CA 0.440 55.331 54.840 0.084 0.000 0.809 121 L CB -0.044 42.083 42.059 0.114 0.000 0.933 121 L HN 0.129 nan 8.230 nan 0.000 0.449 122 L N -1.257 120.038 121.223 0.120 0.000 2.628 122 L HA 0.244 4.597 4.340 0.021 0.000 0.229 122 L C 1.342 178.276 176.870 0.107 0.000 1.137 122 L CA 0.606 55.511 54.840 0.108 0.000 0.909 122 L CB 0.136 42.242 42.059 0.078 0.000 1.137 122 L HN 0.378 nan 8.230 nan 0.000 0.470 123 G N -1.513 107.364 108.800 0.128 0.000 3.382 123 G HA2 -0.112 3.861 3.960 0.021 0.000 0.214 123 G HA3 -0.112 3.861 3.960 0.021 0.000 0.214 123 G C 0.932 175.941 174.900 0.182 0.000 1.025 123 G CA -0.134 45.042 45.100 0.128 0.000 0.869 123 G HN 0.251 nan 8.290 nan 0.000 0.458 124 G N -0.253 108.692 108.800 0.241 0.000 2.233 124 G HA2 -0.362 3.611 3.960 0.021 0.000 0.270 124 G HA3 -0.362 3.611 3.960 0.021 0.000 0.270 124 G C 0.891 175.951 174.900 0.267 0.000 1.011 124 G CA 1.343 46.622 45.100 0.299 0.000 0.762 124 G HN 1.334 nan 8.290 nan 0.000 0.511 125 Y N 0.520 120.878 120.300 0.095 0.000 2.242 125 Y HA 0.235 4.797 4.550 0.021 0.000 0.291 125 Y C 1.320 177.225 175.900 0.008 0.000 1.137 125 Y CA 1.844 59.970 58.100 0.045 0.000 1.181 125 Y CB 0.404 38.880 38.460 0.028 0.000 0.989 125 Y HN 0.371 nan 8.280 nan 0.000 0.527 126 D N -2.222 118.188 120.400 0.017 0.000 2.643 126 D HA 0.129 4.782 4.640 0.021 0.000 0.283 126 D C -0.965 175.110 176.300 -0.375 0.000 1.242 126 D CA -0.314 53.587 54.000 -0.165 0.000 0.863 126 D CB 0.765 41.490 40.800 -0.125 0.000 1.382 126 D HN 0.135 nan 8.370 nan 0.000 0.444 127 N N 0.092 118.492 118.700 -0.499 0.000 2.291 127 N HA 0.116 4.869 4.740 0.021 0.000 0.244 127 N C -0.616 174.587 175.510 -0.513 0.000 1.216 127 N CA -0.213 52.287 53.050 -0.917 0.000 0.879 127 N CB 0.375 38.400 38.487 -0.769 0.000 1.167 127 N HN 0.526 nan 8.380 nan 0.000 0.515 128 Q N -1.371 118.237 119.800 -0.320 0.000 2.575 128 Q HA 0.640 4.993 4.340 0.021 0.000 0.290 128 Q C -1.589 174.335 176.000 -0.128 0.000 0.963 128 Q CA -1.238 54.446 55.803 -0.198 0.000 0.783 128 Q CB 2.042 30.693 28.738 -0.145 0.000 1.467 128 Q HN -0.000 nan 8.270 nan 0.000 0.402 129 V N -1.715 118.150 119.914 -0.082 0.000 2.971 129 V HA 0.724 4.857 4.120 0.021 0.000 0.309 129 V C -1.001 175.089 176.094 -0.006 0.000 1.130 129 V CA -0.874 61.405 62.300 -0.035 0.000 0.964 129 V CB 1.826 33.634 31.823 -0.025 0.000 1.029 129 V HN 0.875 nan 8.190 nan 0.000 0.427 130 I N 3.089 123.667 120.570 0.014 0.000 2.321 130 I HA 0.552 4.734 4.170 0.021 0.000 0.291 130 I C 0.355 176.521 176.117 0.082 0.000 0.998 130 I CA -0.089 61.233 61.300 0.037 0.000 1.227 130 I CB 1.833 39.848 38.000 0.025 0.000 1.368 130 I HN 0.930 nan 8.210 nan 0.000 0.466 131 T N 3.668 118.311 114.554 0.148 0.000 2.940 131 T HA 0.382 4.745 4.350 0.021 0.000 0.288 131 T C -0.473 174.416 174.700 0.315 0.000 1.033 131 T CA -0.678 61.541 62.100 0.199 0.000 1.033 131 T CB 1.335 70.331 68.868 0.214 0.000 1.079 131 T HN 0.697 nan 8.240 nan 0.000 0.496 132 D N 1.638 122.175 120.400 0.228 0.000 2.511 132 D HA 0.513 5.166 4.640 0.021 0.000 0.276 132 D C -0.391 175.973 176.300 0.107 0.000 1.220 132 D CA -0.596 53.528 54.000 0.206 0.000 1.077 132 D CB 0.520 41.379 40.800 0.098 0.000 1.126 132 D HN 0.574 nan 8.370 nan 0.000 0.583 133 I N -1.404 119.085 120.570 -0.136 0.000 2.619 133 I HA 0.307 4.490 4.170 0.021 0.000 0.292 133 I C -1.183 174.851 176.117 -0.138 0.000 1.100 133 I CA -0.504 60.626 61.300 -0.283 0.000 1.043 133 I CB 2.069 39.507 38.000 -0.937 0.000 1.239 133 I HN 0.345 nan 8.210 nan 0.000 0.420 134 T N 7.519 122.038 114.554 -0.057 0.000 2.845 134 T HA 0.490 4.853 4.350 0.021 0.000 0.288 134 T C -0.273 174.494 174.700 0.111 0.000 0.980 134 T CA -0.359 61.773 62.100 0.052 0.000 1.071 134 T CB 0.869 69.828 68.868 0.152 0.000 0.941 134 T HN 0.314 nan 8.240 nan 0.000 0.487 135 L N 2.887 124.173 121.223 0.105 0.000 2.280 135 L HA 0.512 4.865 4.340 0.021 0.000 0.287 135 L C 1.175 178.103 176.870 0.097 0.000 1.023 135 L CA -0.944 53.951 54.840 0.092 0.000 0.819 135 L CB 1.031 43.104 42.059 0.024 0.000 1.212 135 L HN 0.748 nan 8.230 nan 0.000 0.420 136 G N 3.558 112.430 108.800 0.120 0.000 2.594 136 G HA2 0.345 4.318 3.960 0.021 0.000 0.243 136 G HA3 0.345 4.318 3.960 0.021 0.000 0.243 136 G C 0.127 174.952 174.900 -0.125 0.000 1.229 136 G CA -0.644 44.375 45.100 -0.134 0.000 0.843 136 G HN 0.522 nan 8.290 nan 0.000 0.578 137 I N 1.448 121.900 120.570 -0.195 0.000 2.752 137 I HA 0.060 4.243 4.170 0.021 0.000 0.289 137 I C 0.407 176.474 176.117 -0.084 0.000 1.197 137 I CA 0.821 62.046 61.300 -0.124 0.000 1.432 137 I CB 0.290 38.206 38.000 -0.140 0.000 1.359 137 I HN 0.431 nan 8.210 nan 0.000 0.571 138 D N 4.370 124.739 120.400 -0.053 0.000 2.851 138 D HA 0.158 4.811 4.640 0.021 0.000 0.339 138 D C -0.972 175.312 176.300 -0.027 0.000 1.347 138 D CA -0.516 53.463 54.000 -0.035 0.000 0.888 138 D CB 1.408 42.194 40.800 -0.024 0.000 1.431 138 D HN 0.261 nan 8.370 nan 0.000 0.509 139 E N 0.870 121.058 120.200 -0.020 0.000 2.392 139 E HA 0.164 4.527 4.350 0.021 0.000 0.264 139 E C -1.631 174.958 176.600 -0.019 0.000 1.024 139 E CA -1.168 55.222 56.400 -0.018 0.000 0.903 139 E CB 0.769 30.461 29.700 -0.013 0.000 0.963 139 E HN 0.161 nan 8.360 nan 0.000 0.432 140 P HA -0.263 nan 4.420 nan 0.000 0.216 140 P C 1.013 178.300 177.300 -0.022 0.000 1.167 140 P CA 2.126 65.210 63.100 -0.027 0.000 0.914 140 P CB -0.011 31.671 31.700 -0.030 0.000 0.793 141 N N -1.089 117.601 118.700 -0.017 0.000 2.289 141 N HA -0.112 4.641 4.740 0.021 0.000 0.184 141 N C 1.370 176.874 175.510 -0.010 0.000 1.016 141 N CA 0.876 53.918 53.050 -0.012 0.000 0.872 141 N CB -0.883 37.599 38.487 -0.008 0.000 0.973 141 N HN -0.006 nan 8.380 nan 0.000 0.433 142 V N 1.372 121.280 119.914 -0.010 0.000 2.323 142 V HA -0.150 3.982 4.120 0.021 0.000 0.244 142 V C 2.566 178.656 176.094 -0.007 0.000 1.041 142 V CA 1.478 63.774 62.300 -0.006 0.000 1.025 142 V CB -0.494 31.325 31.823 -0.006 0.000 0.656 142 V HN 0.336 nan 8.190 nan 0.000 0.451 143 M N -0.007 119.586 119.600 -0.012 0.000 2.108 143 M HA -0.172 4.321 4.480 0.021 0.000 0.261 143 M C 2.411 178.702 176.300 -0.013 0.000 1.066 143 M CA 2.133 57.425 55.300 -0.013 0.000 1.107 143 M CB -0.615 31.974 32.600 -0.019 0.000 1.356 143 M HN 0.419 nan 8.290 nan 0.000 0.406 144 A N -0.069 122.741 122.820 -0.017 0.000 1.883 144 A HA -0.265 4.068 4.320 0.021 0.000 0.217 144 A C 2.001 179.579 177.584 -0.010 0.000 1.186 144 A CA 2.042 54.068 52.037 -0.018 0.000 0.624 144 A CB -0.905 18.083 19.000 -0.020 0.000 0.822 144 A HN 0.599 nan 8.150 nan 0.000 0.444 145 Q N -0.781 119.015 119.800 -0.006 0.000 2.124 145 Q HA -0.192 4.161 4.340 0.021 0.000 0.202 145 Q C 1.858 177.858 176.000 0.001 0.000 0.977 145 Q CA 1.530 57.332 55.803 -0.001 0.000 0.850 145 Q CB -0.042 28.696 28.738 0.000 0.000 0.901 145 Q HN 0.407 nan 8.270 nan 0.000 0.429 146 K N 0.114 120.514 120.400 -0.000 0.000 2.097 146 K HA -0.080 4.253 4.320 0.021 0.000 0.205 146 K C 1.955 178.553 176.600 -0.003 0.000 1.050 146 K CA 1.081 57.368 56.287 0.001 0.000 0.938 146 K CB -0.385 32.116 32.500 0.002 0.000 0.718 146 K HN 0.321 nan 8.250 nan 0.000 0.442 147 A N 0.993 123.810 122.820 -0.005 0.000 1.877 147 A HA -0.130 4.203 4.320 0.021 0.000 0.216 147 A C 2.467 180.057 177.584 0.009 0.000 1.186 147 A CA 1.699 53.734 52.037 -0.004 0.000 0.620 147 A CB -0.700 18.293 19.000 -0.011 0.000 0.822 147 A HN 0.062 nan 8.150 nan 0.000 0.443 148 V N 0.103 120.021 119.914 0.007 0.000 2.343 148 V HA -0.289 3.844 4.120 0.021 0.000 0.247 148 V C 2.400 178.507 176.094 0.023 0.000 1.051 148 V CA 2.320 64.628 62.300 0.014 0.000 1.036 148 V CB -0.915 30.913 31.823 0.008 0.000 0.654 148 V HN 0.633 nan 8.190 nan 0.000 0.451 149 E N -0.106 120.105 120.200 0.019 0.000 2.058 149 E HA -0.219 4.144 4.350 0.021 0.000 0.194 149 E C 2.343 178.971 176.600 0.047 0.000 0.997 149 E CA 1.145 57.559 56.400 0.024 0.000 0.801 149 E CB -0.119 29.590 29.700 0.015 0.000 0.746 149 E HN 0.432 nan 8.360 nan 0.000 0.450 150 K N 0.438 120.867 120.400 0.048 0.000 2.097 150 K HA -0.086 4.247 4.320 0.021 0.000 0.206 150 K C 2.202 178.931 176.600 0.214 0.000 1.049 150 K CA 0.665 57.016 56.287 0.106 0.000 0.933 150 K CB -0.629 31.853 32.500 -0.030 0.000 0.717 150 K HN 0.073 nan 8.250 nan 0.000 0.442 151 V N 1.864 121.852 119.914 0.124 0.000 2.407 151 V HA -0.205 3.928 4.120 0.021 0.000 0.248 151 V C 2.497 178.636 176.094 0.075 0.000 1.055 151 V CA 1.649 64.015 62.300 0.111 0.000 1.049 151 V CB -0.433 31.427 31.823 0.062 0.000 0.662 151 V HN 0.367 nan 8.190 nan 0.000 0.455 152 K N -0.085 120.348 120.400 0.056 0.000 2.283 152 K HA -0.081 4.252 4.320 0.021 0.000 0.202 152 K C 1.848 178.456 176.600 0.013 0.000 1.048 152 K CA 1.106 57.409 56.287 0.026 0.000 0.948 152 K CB -0.105 32.407 32.500 0.020 0.000 0.742 152 K HN 0.429 nan 8.250 nan 0.000 0.458 153 L N -0.606 120.647 121.223 0.050 0.000 2.554 153 L HA 0.077 4.430 4.340 0.021 0.000 0.226 153 L C 1.207 177.984 176.870 -0.155 0.000 1.137 153 L CA 0.686 55.524 54.840 -0.002 0.000 0.863 153 L CB 0.196 42.330 42.059 0.126 0.000 0.985 153 L HN 0.596 nan 8.230 nan 0.000 0.451 154 G N -0.934 107.799 108.800 -0.112 0.000 2.184 154 G HA2 -0.248 3.725 3.960 0.021 0.000 0.206 154 G HA3 -0.248 3.725 3.960 0.021 0.000 0.206 154 G C 0.080 174.840 174.900 -0.234 0.000 0.995 154 G CA -0.696 44.282 45.100 -0.203 0.000 0.651 154 G HN 0.104 nan 8.290 nan 0.000 0.511 155 F N 2.396 122.328 119.950 -0.030 0.000 2.506 155 F HA 0.420 4.959 4.527 0.021 0.000 0.371 155 F C 1.402 177.203 175.800 0.002 0.000 1.078 155 F CA 0.251 58.245 58.000 -0.010 0.000 1.195 155 F CB 1.090 40.087 39.000 -0.006 0.000 1.099 155 F HN 0.215 nan 8.300 nan 0.000 0.548 156 D N -1.082 119.416 120.400 0.163 0.000 2.369 156 D HA 0.075 4.728 4.640 0.021 0.000 0.211 156 D C -0.086 176.283 176.300 0.114 0.000 1.077 156 D CA 0.117 54.180 54.000 0.106 0.000 0.842 156 D CB 0.088 40.925 40.800 0.061 0.000 0.947 156 D HN 0.298 nan 8.370 nan 0.000 0.509 157 T N 0.569 115.216 114.554 0.156 0.000 2.937 157 T HA 0.489 4.852 4.350 0.021 0.000 0.297 157 T C -0.682 174.079 174.700 0.101 0.000 0.991 157 T CA -0.664 61.506 62.100 0.116 0.000 0.990 157 T CB 1.567 70.501 68.868 0.110 0.000 0.991 157 T HN 0.019 nan 8.240 nan 0.000 0.440 158 L N 2.714 123.971 121.223 0.057 0.000 2.346 158 L HA 0.610 4.963 4.340 0.021 0.000 0.276 158 L C 0.064 176.946 176.870 0.021 0.000 1.006 158 L CA -1.013 53.838 54.840 0.018 0.000 0.817 158 L CB 2.025 44.088 42.059 0.006 0.000 1.272 158 L HN 0.420 nan 8.230 nan 0.000 0.421 159 K N 4.004 124.412 120.400 0.014 0.000 2.263 159 K HA 0.562 4.895 4.320 0.021 0.000 0.272 159 K C -1.026 175.591 176.600 0.027 0.000 1.033 159 K CA -0.415 55.889 56.287 0.027 0.000 0.884 159 K CB 0.879 33.400 32.500 0.035 0.000 1.107 159 K HN 0.519 nan 8.250 nan 0.000 0.460 160 I N 4.929 125.510 120.570 0.020 0.000 2.321 160 I HA 0.221 4.404 4.170 0.021 0.000 0.291 160 I C 0.100 176.214 176.117 -0.006 0.000 0.998 160 I CA -0.896 60.409 61.300 0.008 0.000 1.227 160 I CB 1.299 39.301 38.000 0.004 0.000 1.368 160 I HN 0.342 nan 8.210 nan 0.000 0.466 161 K N 6.326 126.710 120.400 -0.026 0.000 2.234 161 K HA 0.565 4.898 4.320 0.021 0.000 0.282 161 K C -0.349 176.207 176.600 -0.074 0.000 1.039 161 K CA -0.245 55.998 56.287 -0.074 0.000 0.928 161 K CB 1.954 34.367 32.500 -0.144 0.000 1.039 161 K HN 0.549 nan 8.250 nan 0.000 0.470 162 V N -2.179 117.682 119.914 -0.088 0.000 3.182 162 V HA 0.924 5.057 4.120 0.021 0.000 0.308 162 V C 0.327 176.355 176.094 -0.109 0.000 1.240 162 V CA -0.249 62.024 62.300 -0.044 0.000 1.063 162 V CB 1.823 33.685 31.823 0.066 0.000 1.076 162 V HN 0.807 nan 8.190 nan 0.000 0.446 163 G N -0.124 108.662 108.800 -0.023 0.000 2.207 163 G HA2 0.011 3.984 3.960 0.021 0.000 0.193 163 G HA3 0.011 3.984 3.960 0.021 0.000 0.193 163 G C 0.341 175.241 174.900 0.001 0.000 1.050 163 G CA 0.806 45.860 45.100 -0.077 0.000 0.780 163 G HN 1.867 nan 8.290 nan 0.000 0.504 164 T N -2.504 112.082 114.554 0.053 0.000 2.990 164 T HA 0.576 4.939 4.350 0.021 0.000 0.249 164 T C 1.103 175.845 174.700 0.070 0.000 1.039 164 T CA 0.865 62.985 62.100 0.032 0.000 1.036 164 T CB 1.531 70.401 68.868 0.004 0.000 0.994 164 T HN 1.830 nan 8.240 nan 0.000 0.489 165 G N 0.393 109.270 108.800 0.129 0.000 2.387 165 G HA2 0.408 4.381 3.960 0.021 0.000 0.309 165 G HA3 0.408 4.381 3.960 0.021 0.000 0.309 165 G C 0.177 175.132 174.900 0.091 0.000 1.641 165 G CA -0.350 44.812 45.100 0.104 0.000 0.904 165 G HN 0.217 nan 8.290 nan 0.000 0.661 166 I N 1.060 121.633 120.570 0.006 0.000 2.113 166 I HA -0.300 3.883 4.170 0.021 0.000 0.242 166 I C 2.680 178.737 176.117 -0.101 0.000 1.057 166 I CA 2.912 64.112 61.300 -0.167 0.000 1.314 166 I CB 0.052 37.878 38.000 -0.291 0.000 1.022 166 I HN 0.868 nan 8.210 nan 0.000 0.408 167 E N 1.171 121.331 120.200 -0.066 0.000 2.110 167 E HA -0.216 4.147 4.350 0.021 0.000 0.193 167 E C 2.104 178.685 176.600 -0.032 0.000 0.988 167 E CA 1.268 57.637 56.400 -0.051 0.000 0.804 167 E CB -0.513 29.165 29.700 -0.037 0.000 0.745 167 E HN 0.604 nan 8.360 nan 0.000 0.458 168 A N 1.921 124.735 122.820 -0.010 0.000 1.897 168 A HA -0.158 4.175 4.320 0.021 0.000 0.215 168 A C 1.840 179.427 177.584 0.004 0.000 1.181 168 A CA 1.496 53.531 52.037 -0.003 0.000 0.620 168 A CB -0.325 18.680 19.000 0.007 0.000 0.821 168 A HN 0.171 nan 8.150 nan 0.000 0.443 169 D N 0.289 120.715 120.400 0.043 0.000 2.144 169 D HA -0.123 4.530 4.640 0.021 0.000 0.199 169 D C 1.851 178.165 176.300 0.024 0.000 0.984 169 D CA 1.164 55.213 54.000 0.082 0.000 0.834 169 D CB -0.324 40.626 40.800 0.250 0.000 0.955 169 D HN 0.530 nan 8.370 nan 0.000 0.465 170 I N 1.224 121.778 120.570 -0.027 0.000 2.315 170 I HA -0.222 3.960 4.170 0.021 0.000 0.248 170 I C 2.525 178.564 176.117 -0.130 0.000 1.117 170 I CA 0.843 62.090 61.300 -0.089 0.000 1.404 170 I CB -0.199 37.741 38.000 -0.100 0.000 1.071 170 I HN -0.085 nan 8.210 nan 0.000 0.419 171 A N 0.981 123.748 122.820 -0.088 0.000 1.898 171 A HA -0.182 4.151 4.320 0.021 0.000 0.216 171 A C 2.399 179.927 177.584 -0.094 0.000 1.181 171 A CA 1.300 53.283 52.037 -0.089 0.000 0.620 171 A CB -0.503 18.466 19.000 -0.051 0.000 0.819 171 A HN 0.302 nan 8.150 nan 0.000 0.442 172 R N -0.573 119.886 120.500 -0.067 0.000 2.080 172 R HA -0.118 4.235 4.340 0.021 0.000 0.236 172 R C 2.064 178.312 176.300 -0.087 0.000 1.137 172 R CA 1.656 57.721 56.100 -0.058 0.000 0.943 172 R CB -0.763 29.518 30.300 -0.031 0.000 0.846 172 R HN 0.396 nan 8.270 nan 0.000 0.431 173 V N 1.721 121.568 119.914 -0.111 0.000 2.295 173 V HA -0.278 3.855 4.120 0.021 0.000 0.246 173 V C 2.185 178.124 176.094 -0.259 0.000 1.049 173 V CA 1.825 64.035 62.300 -0.150 0.000 1.024 173 V CB -0.493 31.244 31.823 -0.144 0.000 0.648 173 V HN 0.333 nan 8.190 nan 0.000 0.447 174 K N 0.479 120.637 120.400 -0.402 0.000 2.032 174 K HA -0.195 4.138 4.320 0.021 0.000 0.209 174 K C 2.339 178.835 176.600 -0.173 0.000 1.048 174 K CA 1.661 57.654 56.287 -0.490 0.000 0.927 174 K CB -0.520 31.722 32.500 -0.430 0.000 0.712 174 K HN 0.483 nan 8.250 nan 0.000 0.441 175 A N 1.464 124.212 122.820 -0.120 0.000 1.902 175 A HA -0.158 4.175 4.320 0.021 0.000 0.217 175 A C 2.154 179.704 177.584 -0.057 0.000 1.181 175 A CA 1.369 53.369 52.037 -0.061 0.000 0.623 175 A CB -0.605 18.366 19.000 -0.049 0.000 0.818 175 A HN 0.189 nan 8.150 nan 0.000 0.443 176 I N -1.085 119.442 120.570 -0.071 0.000 2.179 176 I HA -0.244 3.939 4.170 0.021 0.000 0.242 176 I C 2.675 178.745 176.117 -0.079 0.000 1.088 176 I CA 1.705 62.968 61.300 -0.061 0.000 1.357 176 I CB -0.298 37.669 38.000 -0.055 0.000 1.051 176 I HN 0.313 nan 8.210 nan 0.000 0.409 177 R N 1.749 122.186 120.500 -0.104 0.000 2.080 177 R HA -0.201 4.152 4.340 0.021 0.000 0.236 177 R C 1.999 178.189 176.300 -0.182 0.000 1.137 177 R CA 1.881 57.876 56.100 -0.175 0.000 0.943 177 R CB -0.631 29.592 30.300 -0.128 0.000 0.846 177 R HN 0.377 nan 8.270 nan 0.000 0.431 178 E N -0.494 119.663 120.200 -0.072 0.000 2.204 178 E HA -0.151 4.212 4.350 0.021 0.000 0.195 178 E C 1.754 178.338 176.600 -0.027 0.000 0.990 178 E CA 1.125 57.511 56.400 -0.024 0.000 0.821 178 E CB -0.125 29.599 29.700 0.039 0.000 0.750 178 E HN 0.530 nan 8.360 nan 0.000 0.477 179 A N 0.955 123.754 122.820 -0.036 0.000 1.975 179 A HA -0.058 4.275 4.320 0.021 0.000 0.215 179 A C 2.345 179.914 177.584 -0.025 0.000 1.170 179 A CA 1.121 53.145 52.037 -0.022 0.000 0.656 179 A CB -0.079 18.910 19.000 -0.020 0.000 0.821 179 A HN 0.220 nan 8.150 nan 0.000 0.449 180 V N -4.257 115.629 119.914 -0.047 0.000 3.661 180 V HA 0.562 4.695 4.120 0.021 0.000 0.271 180 V C 1.047 177.115 176.094 -0.044 0.000 1.315 180 V CA 0.409 62.687 62.300 -0.036 0.000 1.072 180 V CB -1.011 30.793 31.823 -0.032 0.000 0.830 180 V HN 1.642 nan 8.190 nan 0.000 0.443 181 G N 0.305 109.046 108.800 -0.098 0.000 2.756 181 G HA2 -0.200 3.773 3.960 0.021 0.000 0.678 181 G HA3 -0.200 3.773 3.960 0.021 0.000 0.678 181 G C -0.466 174.332 174.900 -0.170 0.000 1.349 181 G CA -0.051 45.002 45.100 -0.078 0.000 0.847 181 G HN 0.285 nan 8.290 nan 0.000 0.548 182 F N 0.280 120.254 119.950 0.039 0.000 2.773 182 F HA 0.204 4.744 4.527 0.022 0.000 0.304 182 F C 2.029 177.849 175.800 0.034 0.000 1.129 182 F CA 0.664 58.687 58.000 0.038 0.000 1.378 182 F CB 0.441 39.456 39.000 0.025 0.000 1.095 182 F HN 0.381 nan 8.300 nan 0.000 0.565 183 D N 0.091 120.579 120.400 0.146 0.000 2.348 183 D HA 0.040 4.693 4.640 0.021 0.000 0.211 183 D C 0.796 177.142 176.300 0.075 0.000 0.998 183 D CA 0.700 54.762 54.000 0.104 0.000 0.873 183 D CB 0.613 41.459 40.800 0.076 0.000 0.925 183 D HN 0.071 nan 8.370 nan 0.000 0.524 184 I N 1.287 121.891 120.570 0.056 0.000 2.359 184 I HA 0.152 4.335 4.170 0.021 0.000 0.294 184 I C 0.623 176.771 176.117 0.051 0.000 0.987 184 I CA -0.835 60.493 61.300 0.046 0.000 1.225 184 I CB 1.462 39.477 38.000 0.025 0.000 1.366 184 I HN -0.317 nan 8.210 nan 0.000 0.466 185 K N 6.727 127.165 120.400 0.063 0.000 2.297 185 K HA 0.496 4.829 4.320 0.021 0.000 0.286 185 K C -1.247 175.387 176.600 0.056 0.000 1.053 185 K CA -0.375 55.952 56.287 0.066 0.000 0.940 185 K CB 0.670 33.212 32.500 0.069 0.000 1.019 185 K HN 0.509 nan 8.250 nan 0.000 0.475 186 L N 6.345 127.601 121.223 0.055 0.000 2.325 186 L HA 0.495 4.848 4.340 0.021 0.000 0.281 186 L C -0.224 176.679 176.870 0.054 0.000 1.004 186 L CA -0.909 53.958 54.840 0.045 0.000 0.823 186 L CB 1.569 43.646 42.059 0.030 0.000 1.236 186 L HN 0.670 nan 8.230 nan 0.000 0.415 187 R N 3.865 124.394 120.500 0.047 0.000 2.637 187 R HA 0.852 5.205 4.340 0.021 0.000 0.291 187 R C -1.385 174.939 176.300 0.040 0.000 0.963 187 R CA -0.892 55.237 56.100 0.049 0.000 0.901 187 R CB 1.715 32.043 30.300 0.045 0.000 1.160 187 R HN 0.445 nan 8.270 nan 0.000 0.457 188 L N 1.070 122.319 121.223 0.044 0.000 2.330 188 L HA 0.512 4.865 4.340 0.021 0.000 0.271 188 L C -0.620 176.245 176.870 -0.009 0.000 1.013 188 L CA -1.074 53.783 54.840 0.029 0.000 0.816 188 L CB 1.787 43.888 42.059 0.070 0.000 1.287 188 L HN 0.669 nan 8.230 nan 0.000 0.435 189 D N 0.616 120.985 120.400 -0.051 0.000 2.575 189 D HA 0.435 5.088 4.640 0.021 0.000 0.250 189 D C -0.019 176.161 176.300 -0.199 0.000 1.279 189 D CA -0.356 53.586 54.000 -0.096 0.000 0.925 189 D CB 2.280 43.052 40.800 -0.046 0.000 1.261 189 D HN 0.592 nan 8.370 nan 0.000 0.567 190 A N 3.485 126.092 122.820 -0.355 0.000 2.275 190 A HA 0.132 4.465 4.320 0.021 0.000 0.212 190 A C 0.799 178.118 177.584 -0.441 0.000 1.201 190 A CA -0.069 51.605 52.037 -0.605 0.000 0.843 190 A CB -0.593 17.596 19.000 -1.351 0.000 0.873 190 A HN 0.765 nan 8.150 nan 0.000 0.492 191 N N 0.419 118.957 118.700 -0.270 0.000 2.699 191 N HA -0.260 4.493 4.740 0.021 0.000 0.256 191 N C -0.137 175.260 175.510 -0.189 0.000 0.993 191 N CA 0.860 53.803 53.050 -0.179 0.000 0.759 191 N CB -1.284 37.115 38.487 -0.147 0.000 0.906 191 N HN 0.687 nan 8.380 nan 0.000 0.541 192 Q N -4.176 115.502 119.800 -0.202 0.000 2.452 192 Q HA -0.343 4.010 4.340 0.021 0.000 0.248 192 Q C 1.174 177.074 176.000 -0.167 0.000 0.874 192 Q CA 0.895 56.608 55.803 -0.150 0.000 1.208 192 Q CB -1.689 27.002 28.738 -0.078 0.000 1.569 192 Q HN 0.706 nan 8.270 nan 0.000 0.579 193 A N -0.468 122.164 122.820 -0.313 0.000 2.014 193 A HA -0.041 4.292 4.320 0.021 0.000 0.218 193 A C 0.439 178.017 177.584 -0.011 0.000 1.163 193 A CA 0.771 52.666 52.037 -0.236 0.000 0.652 193 A CB 0.042 18.834 19.000 -0.346 0.000 0.808 193 A HN 0.440 nan 8.150 nan 0.000 0.449 194 W N 0.051 121.349 121.300 -0.003 0.000 2.578 194 W HA 0.509 5.183 4.660 0.022 0.000 0.353 194 W C 0.339 176.864 176.519 0.010 0.000 1.088 194 W CA -0.665 56.682 57.345 0.003 0.000 1.235 194 W CB -0.152 29.314 29.460 0.010 0.000 1.362 194 W HN 0.131 nan 8.180 nan 0.000 0.592 195 T N -1.580 113.128 114.554 0.258 0.000 2.882 195 T HA 0.213 4.576 4.350 0.021 0.000 0.287 195 T C -1.773 173.031 174.700 0.173 0.000 1.014 195 T CA -1.347 60.841 62.100 0.148 0.000 1.049 195 T CB 1.687 70.606 68.868 0.085 0.000 1.001 195 T HN -0.003 nan 8.240 nan 0.000 0.525 196 P HA -0.115 nan 4.420 nan 0.000 0.215 196 P C 1.561 178.996 177.300 0.227 0.000 1.157 196 P CA 1.214 64.436 63.100 0.202 0.000 0.874 196 P CB 0.090 31.883 31.700 0.156 0.000 0.790 197 K N -0.547 119.934 120.400 0.136 0.000 2.026 197 K HA -0.180 4.153 4.320 0.021 0.000 0.208 197 K C 1.714 178.354 176.600 0.066 0.000 1.048 197 K CA 1.784 58.144 56.287 0.121 0.000 0.929 197 K CB -0.504 32.020 32.500 0.039 0.000 0.713 197 K HN -0.053 nan 8.250 nan 0.000 0.439 198 D N 0.082 120.502 120.400 0.032 0.000 2.178 198 D HA -0.083 4.570 4.640 0.021 0.000 0.202 198 D C 1.686 177.882 176.300 -0.172 0.000 0.974 198 D CA 1.117 55.072 54.000 -0.074 0.000 0.841 198 D CB -0.102 40.657 40.800 -0.068 0.000 0.953 198 D HN 0.356 nan 8.370 nan 0.000 0.478 199 A N 0.380 123.219 122.820 0.032 0.000 1.877 199 A HA -0.152 4.181 4.320 0.021 0.000 0.216 199 A C 2.519 180.101 177.584 -0.004 0.000 1.186 199 A CA 1.390 53.502 52.037 0.125 0.000 0.620 199 A CB -0.828 18.417 19.000 0.409 0.000 0.822 199 A HN 0.141 nan 8.150 nan 0.000 0.443 200 V N 0.330 120.271 119.914 0.046 0.000 2.287 200 V HA -0.327 3.806 4.120 0.021 0.000 0.248 200 V C 2.467 178.534 176.094 -0.045 0.000 1.053 200 V CA 2.510 64.816 62.300 0.010 0.000 1.027 200 V CB -0.807 31.037 31.823 0.036 0.000 0.646 200 V HN 0.577 nan 8.190 nan 0.000 0.447 201 K N 0.411 120.769 120.400 -0.071 0.000 2.063 201 K HA -0.149 4.184 4.320 0.021 0.000 0.208 201 K C 2.318 178.820 176.600 -0.163 0.000 1.048 201 K CA 1.586 57.814 56.287 -0.099 0.000 0.928 201 K CB -0.486 31.953 32.500 -0.102 0.000 0.713 201 K HN 0.483 nan 8.250 nan 0.000 0.442 202 A N 1.449 124.083 122.820 -0.310 0.000 1.873 202 A HA -0.130 4.203 4.320 0.021 0.000 0.215 202 A C 2.159 179.610 177.584 -0.221 0.000 1.186 202 A CA 1.274 53.057 52.037 -0.422 0.000 0.616 202 A CB -0.590 17.787 19.000 -1.038 0.000 0.823 202 A HN 0.177 nan 8.150 nan 0.000 0.442 203 I N -0.422 120.067 120.570 -0.135 0.000 2.286 203 I HA -0.305 3.878 4.170 0.021 0.000 0.248 203 I C 2.684 178.808 176.117 0.013 0.000 1.115 203 I CA 1.444 62.745 61.300 0.002 0.000 1.392 203 I CB -0.449 37.585 38.000 0.057 0.000 1.065 203 I HN 0.455 nan 8.210 nan 0.000 0.418 204 Q N 0.592 120.384 119.800 -0.012 0.000 2.224 204 Q HA -0.121 4.232 4.340 0.021 0.000 0.203 204 Q C 2.401 178.413 176.000 0.021 0.000 0.970 204 Q CA 1.379 57.185 55.803 0.004 0.000 0.865 204 Q CB -0.220 28.511 28.738 -0.011 0.000 0.922 204 Q HN 0.561 nan 8.270 nan 0.000 0.445 205 A N 0.677 123.499 122.820 0.004 0.000 2.067 205 A HA -0.076 4.257 4.320 0.021 0.000 0.219 205 A C 1.706 179.368 177.584 0.131 0.000 1.158 205 A CA 0.900 52.957 52.037 0.034 0.000 0.661 205 A CB -0.162 18.824 19.000 -0.024 0.000 0.801 205 A HN 0.291 nan 8.150 nan 0.000 0.452 206 L N -1.001 120.308 121.223 0.144 0.000 2.700 206 L HA 0.206 4.559 4.340 0.021 0.000 0.234 206 L C 2.139 179.172 176.870 0.272 0.000 1.156 206 L CA 0.280 55.306 54.840 0.311 0.000 0.946 206 L CB 0.070 42.240 42.059 0.185 0.000 1.216 206 L HN 0.333 nan 8.230 nan 0.000 0.493 207 A N -0.037 122.869 122.820 0.145 0.000 2.272 207 A HA -0.176 4.157 4.320 0.021 0.000 0.213 207 A C 1.087 178.696 177.584 0.043 0.000 1.183 207 A CA 1.633 53.719 52.037 0.081 0.000 0.719 207 A CB -0.449 18.575 19.000 0.040 0.000 0.771 207 A HN 0.449 nan 8.150 nan 0.000 0.484 208 D N -3.169 117.239 120.400 0.013 0.000 2.469 208 D HA 0.175 4.828 4.640 0.021 0.000 0.213 208 D C 0.301 176.477 176.300 -0.205 0.000 1.135 208 D CA 0.083 53.987 54.000 -0.160 0.000 0.834 208 D CB 0.035 40.656 40.800 -0.298 0.000 1.009 208 D HN 0.530 nan 8.370 nan 0.000 0.507 209 Y N 1.062 121.480 120.300 0.197 0.000 2.468 209 Y HA 0.192 4.755 4.550 0.022 0.000 0.268 209 Y C 0.351 176.428 175.900 0.295 0.000 1.177 209 Y CA -0.265 57.995 58.100 0.266 0.000 1.265 209 Y CB -0.026 38.495 38.460 0.102 0.000 1.103 209 Y HN -0.134 nan 8.280 nan 0.000 0.522 210 Q N 1.479 121.483 119.800 0.339 0.000 2.453 210 Q HA -0.184 4.169 4.340 0.021 0.000 0.350 210 Q C -1.299 174.822 176.000 0.202 0.000 1.447 210 Q CA -0.188 55.774 55.803 0.265 0.000 0.968 210 Q CB -0.932 28.041 28.738 0.392 0.000 1.175 210 Q HN 0.245 nan 8.270 nan 0.000 0.354 211 I N 2.604 123.272 120.570 0.165 0.000 2.352 211 I HA 0.024 4.207 4.170 0.021 0.000 0.290 211 I C 1.604 177.782 176.117 0.101 0.000 1.036 211 I CA 0.420 61.796 61.300 0.128 0.000 1.336 211 I CB 1.113 39.189 38.000 0.127 0.000 1.407 211 I HN 0.617 nan 8.210 nan 0.000 0.497 212 E N 6.601 126.853 120.200 0.088 0.000 2.031 212 E HA -0.138 4.225 4.350 0.021 0.000 0.193 212 E C -0.286 176.353 176.600 0.065 0.000 0.994 212 E CA 1.290 57.733 56.400 0.073 0.000 0.800 212 E CB 0.401 30.140 29.700 0.066 0.000 0.752 212 E HN 0.584 nan 8.360 nan 0.000 0.447 213 L N -3.351 117.911 121.223 0.065 0.000 2.775 213 L HA 0.528 4.881 4.340 0.021 0.000 0.263 213 L C -1.368 175.542 176.870 0.065 0.000 1.017 213 L CA -1.117 53.759 54.840 0.060 0.000 0.891 213 L CB 1.914 44.001 42.059 0.048 0.000 1.482 213 L HN -0.296 nan 8.230 nan 0.000 0.410 214 V N 0.729 120.683 119.914 0.066 0.000 2.444 214 V HA 0.524 4.656 4.120 0.021 0.000 0.294 214 V C -0.379 175.734 176.094 0.032 0.000 1.022 214 V CA -0.317 62.024 62.300 0.068 0.000 0.850 214 V CB 1.395 33.296 31.823 0.129 0.000 0.992 214 V HN 0.895 nan 8.190 nan 0.000 0.426 215 E N 3.320 123.518 120.200 -0.003 0.000 2.227 215 E HA 0.335 4.698 4.350 0.021 0.000 0.282 215 E C -0.079 176.483 176.600 -0.063 0.000 1.015 215 E CA -0.646 55.743 56.400 -0.018 0.000 0.823 215 E CB 0.766 30.458 29.700 -0.013 0.000 1.081 215 E HN 0.634 nan 8.360 nan 0.000 0.396 216 Q N 3.855 123.633 119.800 -0.036 0.000 2.410 216 Q HA -0.168 4.185 4.340 0.021 0.000 0.369 216 Q C -1.975 173.950 176.000 -0.124 0.000 1.342 216 Q CA 0.656 56.428 55.803 -0.051 0.000 1.133 216 Q CB -0.150 28.564 28.738 -0.040 0.000 1.288 216 Q HN 0.484 nan 8.270 nan 0.000 0.320 217 P HA -0.076 nan 4.420 nan 0.000 0.222 217 P C 0.442 177.702 177.300 -0.066 0.000 1.153 217 P CA 1.440 64.459 63.100 -0.134 0.000 0.798 217 P CB 0.148 31.934 31.700 0.144 0.000 0.796 218 V N -4.498 115.416 119.914 0.000 0.000 3.181 218 V HA 0.546 4.679 4.120 0.021 0.000 0.314 218 V C 0.070 176.159 176.094 -0.009 0.000 1.173 218 V CA -1.634 60.682 62.300 0.026 0.000 1.052 218 V CB 1.209 33.077 31.823 0.074 0.000 1.123 218 V HN -0.339 nan 8.190 nan 0.000 0.454 219 K N 1.161 121.560 120.400 -0.001 0.000 2.527 219 K HA 0.037 4.369 4.320 0.021 0.000 0.278 219 K C 1.332 177.921 176.600 -0.019 0.000 0.981 219 K CA 0.705 56.983 56.287 -0.014 0.000 1.009 219 K CB 0.356 32.850 32.500 -0.010 0.000 0.895 219 K HN 0.864 nan 8.250 nan 0.000 0.493 220 R N 3.094 123.577 120.500 -0.028 0.000 2.119 220 R HA -0.193 4.160 4.340 0.021 0.000 0.246 220 R C 1.269 177.529 176.300 -0.066 0.000 1.146 220 R CA 1.579 57.651 56.100 -0.046 0.000 0.962 220 R CB 0.136 30.397 30.300 -0.065 0.000 0.863 220 R HN 0.400 nan 8.270 nan 0.000 0.442 221 R N 0.338 120.799 120.500 -0.064 0.000 2.236 221 R HA -0.026 4.327 4.340 0.021 0.000 0.208 221 R C 0.277 176.553 176.300 -0.039 0.000 1.036 221 R CA 0.490 56.551 56.100 -0.065 0.000 1.001 221 R CB -0.560 29.702 30.300 -0.063 0.000 0.896 221 R HN 0.224 nan 8.270 nan 0.000 0.464 222 D N 1.594 121.981 120.400 -0.022 0.000 2.608 222 D HA 0.073 4.726 4.640 0.021 0.000 0.224 222 D C 1.196 177.500 176.300 0.007 0.000 1.123 222 D CA -0.017 53.980 54.000 -0.005 0.000 1.030 222 D CB -0.029 40.775 40.800 0.007 0.000 1.093 222 D HN 0.039 nan 8.370 nan 0.000 0.497 223 L N 1.054 122.277 121.223 -0.000 0.000 2.072 223 L HA -0.074 4.279 4.340 0.021 0.000 0.205 223 L C 2.132 179.020 176.870 0.029 0.000 1.079 223 L CA 0.797 55.643 54.840 0.010 0.000 0.752 223 L CB -0.211 41.847 42.059 -0.002 0.000 0.906 223 L HN 0.304 nan 8.230 nan 0.000 0.436 224 E N 0.400 120.615 120.200 0.025 0.000 2.077 224 E HA -0.170 4.193 4.350 0.021 0.000 0.193 224 E C 2.227 178.872 176.600 0.074 0.000 0.989 224 E CA 1.146 57.570 56.400 0.040 0.000 0.800 224 E CB -0.262 29.448 29.700 0.017 0.000 0.746 224 E HN 0.562 nan 8.360 nan 0.000 0.452 225 G N 1.338 110.174 108.800 0.060 0.000 2.408 225 G HA2 -0.222 3.751 3.960 0.021 0.000 0.217 225 G HA3 -0.222 3.751 3.960 0.021 0.000 0.217 225 G C 1.550 176.542 174.900 0.153 0.000 1.150 225 G CA 0.322 45.481 45.100 0.098 0.000 0.776 225 G HN 0.125 nan 8.290 nan 0.000 0.542 226 L N 0.807 122.090 121.223 0.099 0.000 2.056 226 L HA 0.122 4.475 4.340 0.021 0.000 0.207 226 L C 2.595 179.520 176.870 0.091 0.000 1.078 226 L CA 2.272 57.165 54.840 0.088 0.000 0.749 226 L CB -0.528 41.562 42.059 0.052 0.000 0.901 226 L HN 0.243 nan 8.230 nan 0.000 0.433 227 K N -1.875 118.578 120.400 0.089 0.000 2.097 227 K HA -0.269 4.064 4.320 0.021 0.000 0.206 227 K C 2.265 178.923 176.600 0.097 0.000 1.049 227 K CA 1.639 57.972 56.287 0.076 0.000 0.933 227 K CB -0.428 32.113 32.500 0.069 0.000 0.717 227 K HN 0.414 nan 8.250 nan 0.000 0.442 228 Y N 1.158 121.471 120.300 0.022 0.000 2.128 228 Y HA -0.256 4.307 4.550 0.021 0.000 0.284 228 Y C 1.854 177.772 175.900 0.030 0.000 1.154 228 Y CA 1.639 59.753 58.100 0.023 0.000 1.149 228 Y CB -0.434 38.040 38.460 0.022 0.000 0.976 228 Y HN -0.160 nan 8.280 nan 0.000 0.505 229 V N -0.351 119.583 119.914 0.035 0.000 2.287 229 V HA -0.367 3.766 4.120 0.021 0.000 0.248 229 V C 2.289 178.338 176.094 -0.074 0.000 1.053 229 V CA 2.538 64.817 62.300 -0.035 0.000 1.027 229 V CB -1.304 30.578 31.823 0.098 0.000 0.646 229 V HN 0.492 nan 8.190 nan 0.000 0.447 230 T N 0.508 115.048 114.554 -0.022 0.000 2.759 230 T HA -0.176 4.187 4.350 0.021 0.000 0.269 230 T C 2.002 176.669 174.700 -0.055 0.000 1.042 230 T CA 1.898 63.986 62.100 -0.019 0.000 1.140 230 T CB -0.332 68.539 68.868 0.006 0.000 0.864 230 T HN 0.741 nan 8.240 nan 0.000 0.455 231 S N 0.647 116.291 115.700 -0.093 0.000 2.496 231 S HA 0.037 4.520 4.470 0.021 0.000 0.224 231 S C 1.837 176.339 174.600 -0.164 0.000 0.996 231 S CA 0.189 58.326 58.200 -0.105 0.000 0.927 231 S CB -0.091 63.060 63.200 -0.081 0.000 0.774 231 S HN 0.280 nan 8.310 nan 0.000 0.524 232 Q N 1.045 120.686 119.800 -0.265 0.000 2.384 232 Q HA 0.294 4.646 4.340 0.021 0.000 0.207 232 Q C 0.614 176.527 176.000 -0.145 0.000 0.904 232 Q CA 0.337 55.975 55.803 -0.274 0.000 0.933 232 Q CB 0.905 29.333 28.738 -0.517 0.000 1.077 232 Q HN 0.694 nan 8.270 nan 0.000 0.522 233 V N -2.065 117.791 119.914 -0.098 0.000 2.735 233 V HA 0.444 4.577 4.120 0.021 0.000 0.310 233 V C 0.498 176.578 176.094 -0.024 0.000 1.061 233 V CA -0.896 61.377 62.300 -0.045 0.000 0.913 233 V CB 1.984 33.796 31.823 -0.018 0.000 1.005 233 V HN 0.001 nan 8.190 nan 0.000 0.428 234 N N 1.445 120.139 118.700 -0.010 0.000 2.461 234 N HA 0.004 4.757 4.740 0.021 0.000 0.188 234 N C 0.388 175.906 175.510 0.013 0.000 1.134 234 N CA 0.201 53.250 53.050 -0.001 0.000 0.878 234 N CB 0.266 38.753 38.487 -0.000 0.000 0.972 234 N HN 0.855 nan 8.380 nan 0.000 0.456 235 T N 0.656 115.223 114.554 0.022 0.000 2.907 235 T HA 0.056 4.418 4.350 0.021 0.000 0.298 235 T C 0.064 174.786 174.700 0.037 0.000 1.017 235 T CA 0.122 62.245 62.100 0.039 0.000 1.118 235 T CB 1.323 70.225 68.868 0.057 0.000 0.948 235 T HN -0.024 nan 8.240 nan 0.000 0.531 236 T N 4.982 119.560 114.554 0.040 0.000 2.853 236 T HA 0.194 4.557 4.350 0.021 0.000 0.298 236 T C 0.227 174.952 174.700 0.042 0.000 0.978 236 T CA -0.230 61.892 62.100 0.036 0.000 1.152 236 T CB -0.072 68.818 68.868 0.036 0.000 0.914 236 T HN 0.251 nan 8.240 nan 0.000 0.539 237 I N 4.055 124.646 120.570 0.036 0.000 2.404 237 I HA 0.432 4.615 4.170 0.021 0.000 0.293 237 I C 0.040 176.176 176.117 0.033 0.000 0.992 237 I CA -0.777 60.547 61.300 0.040 0.000 1.149 237 I CB 1.458 39.481 38.000 0.040 0.000 1.315 237 I HN 0.650 nan 8.210 nan 0.000 0.446 238 M N 5.291 124.910 119.600 0.031 0.000 2.456 238 M HA 0.745 5.238 4.480 0.021 0.000 0.324 238 M C -0.921 175.395 176.300 0.026 0.000 1.124 238 M CA -0.522 54.794 55.300 0.027 0.000 0.959 238 M CB 2.128 34.745 32.600 0.027 0.000 1.692 238 M HN 0.674 nan 8.290 nan 0.000 0.444 239 A N 2.896 125.734 122.820 0.030 0.000 2.301 239 A HA 0.469 4.802 4.320 0.021 0.000 0.312 239 A C -0.529 177.084 177.584 0.049 0.000 1.182 239 A CA -0.452 51.606 52.037 0.036 0.000 0.826 239 A CB 0.842 19.864 19.000 0.037 0.000 1.134 239 A HN 0.966 nan 8.150 nan 0.000 0.501 240 D N 0.518 120.954 120.400 0.059 0.000 3.074 240 D HA 0.030 4.683 4.640 0.021 0.000 0.227 240 D C 1.211 177.604 176.300 0.155 0.000 1.553 240 D CA 0.403 54.454 54.000 0.085 0.000 1.347 240 D CB -0.156 40.680 40.800 0.061 0.000 1.021 240 D HN 0.405 nan 8.370 nan 0.000 0.260 241 E N 0.253 120.549 120.200 0.159 0.000 2.267 241 E HA -0.024 4.339 4.350 0.021 0.000 0.197 241 E C 1.924 178.610 176.600 0.143 0.000 0.998 241 E CA 0.786 57.344 56.400 0.263 0.000 0.830 241 E CB -0.164 29.641 29.700 0.176 0.000 0.751 241 E HN 0.058 nan 8.360 nan 0.000 0.491 242 S N -0.811 114.926 115.700 0.061 0.000 2.515 242 S HA -0.021 4.462 4.470 0.021 0.000 0.231 242 S C 0.489 175.090 174.600 0.003 0.000 0.987 242 S CA 0.237 58.427 58.200 -0.016 0.000 0.936 242 S CB -0.033 63.165 63.200 -0.003 0.000 0.766 242 S HN 0.355 nan 8.310 nan 0.000 0.528 243 C N 1.339 120.712 119.300 0.122 0.000 2.356 243 C HA 0.609 5.082 4.460 0.021 0.000 0.324 243 C C 0.592 175.817 174.990 0.391 0.000 1.167 243 C CA -0.868 58.249 59.018 0.166 0.000 1.420 243 C CB -1.223 26.584 27.740 0.112 0.000 2.036 243 C HN 0.348 nan 8.230 nan 0.000 0.435 244 F N 2.536 122.522 119.950 0.060 0.000 2.298 244 F HA 0.244 4.785 4.527 0.023 0.000 0.282 244 F C 1.386 177.235 175.800 0.082 0.000 1.045 244 F CA 0.872 58.928 58.000 0.094 0.000 1.280 244 F CB -0.412 38.680 39.000 0.152 0.000 1.114 244 F HN 0.650 nan 8.300 nan 0.000 0.546 245 D N -1.329 119.246 120.400 0.291 0.000 2.689 245 D HA 0.463 5.116 4.640 0.021 0.000 0.255 245 D C 1.081 177.440 176.300 0.099 0.000 1.113 245 D CA -0.093 54.007 54.000 0.167 0.000 1.115 245 D CB 0.160 41.065 40.800 0.174 0.000 1.334 245 D HN 0.022 nan 8.370 nan 0.000 0.621 246 A N -0.756 122.100 122.820 0.059 0.000 1.933 246 A HA -0.216 4.117 4.320 0.021 0.000 0.218 246 A C 2.031 179.634 177.584 0.032 0.000 1.175 246 A CA 1.711 53.765 52.037 0.028 0.000 0.628 246 A CB -0.959 18.041 19.000 0.000 0.000 0.814 246 A HN 0.591 nan 8.150 nan 0.000 0.444 247 Q N -0.535 119.291 119.800 0.043 0.000 2.084 247 Q HA -0.184 4.169 4.340 0.021 0.000 0.202 247 Q C 1.424 177.440 176.000 0.027 0.000 0.978 247 Q CA 1.462 57.284 55.803 0.033 0.000 0.844 247 Q CB -0.200 28.560 28.738 0.038 0.000 0.898 247 Q HN 0.604 nan 8.270 nan 0.000 0.426 248 D N 0.350 120.773 120.400 0.039 0.000 2.117 248 D HA -0.126 4.527 4.640 0.021 0.000 0.197 248 D C 1.746 178.061 176.300 0.025 0.000 0.987 248 D CA 1.303 55.317 54.000 0.024 0.000 0.829 248 D CB -0.183 40.641 40.800 0.040 0.000 0.961 248 D HN 0.245 nan 8.370 nan 0.000 0.460 249 A N 0.828 123.669 122.820 0.035 0.000 1.902 249 A HA -0.144 4.189 4.320 0.021 0.000 0.217 249 A C 2.153 179.746 177.584 0.015 0.000 1.181 249 A CA 1.001 53.054 52.037 0.026 0.000 0.623 249 A CB -0.737 18.277 19.000 0.024 0.000 0.818 249 A HN 0.237 nan 8.150 nan 0.000 0.443 250 L N 0.183 121.414 121.223 0.013 0.000 2.042 250 L HA -0.173 4.180 4.340 0.021 0.000 0.210 250 L C 2.263 179.137 176.870 0.007 0.000 1.076 250 L CA 2.709 57.553 54.840 0.008 0.000 0.749 250 L CB -0.678 41.386 42.059 0.007 0.000 0.893 250 L HN 0.622 nan 8.230 nan 0.000 0.432 251 E N -0.699 119.505 120.200 0.006 0.000 2.051 251 E HA -0.223 4.140 4.350 0.021 0.000 0.192 251 E C 2.246 178.849 176.600 0.005 0.000 0.991 251 E CA 1.482 57.883 56.400 0.003 0.000 0.799 251 E CB -0.195 29.503 29.700 -0.003 0.000 0.748 251 E HN 0.592 nan 8.360 nan 0.000 0.449 252 L N 0.631 121.859 121.223 0.007 0.000 2.046 252 L HA -0.166 4.186 4.340 0.021 0.000 0.208 252 L C 2.724 179.601 176.870 0.011 0.000 1.077 252 L CA 1.234 56.080 54.840 0.010 0.000 0.747 252 L CB -0.569 41.499 42.059 0.014 0.000 0.896 252 L HN 0.224 nan 8.230 nan 0.000 0.432 253 V N -3.130 116.790 119.914 0.009 0.000 2.548 253 V HA -0.178 3.955 4.120 0.021 0.000 0.249 253 V C 2.300 178.398 176.094 0.007 0.000 1.055 253 V CA 1.262 63.566 62.300 0.008 0.000 1.065 253 V CB -0.700 31.126 31.823 0.005 0.000 0.681 253 V HN 0.350 nan 8.190 nan 0.000 0.462 254 K N 0.844 121.248 120.400 0.006 0.000 2.057 254 K HA -0.059 4.274 4.320 0.021 0.000 0.207 254 K C 2.137 178.741 176.600 0.007 0.000 1.049 254 K CA 1.770 58.060 56.287 0.006 0.000 0.931 254 K CB -0.214 32.289 32.500 0.005 0.000 0.714 254 K HN 0.475 nan 8.250 nan 0.000 0.440 255 K N -0.415 119.991 120.400 0.009 0.000 2.444 255 K HA 0.064 4.397 4.320 0.021 0.000 0.193 255 K C 0.608 177.217 176.600 0.014 0.000 1.024 255 K CA 0.470 56.764 56.287 0.012 0.000 1.077 255 K CB 0.640 33.147 32.500 0.012 0.000 0.833 255 K HN 0.314 nan 8.250 nan 0.000 0.517 256 G N 2.049 110.857 108.800 0.012 0.000 2.273 256 G HA2 -0.290 3.683 3.960 0.021 0.000 0.280 256 G HA3 -0.290 3.683 3.960 0.021 0.000 0.280 256 G C 0.694 175.603 174.900 0.016 0.000 1.047 256 G CA 0.810 45.917 45.100 0.013 0.000 0.869 256 G HN 0.287 nan 8.290 nan 0.000 0.502 257 T N -1.495 113.070 114.554 0.018 0.000 2.788 257 T HA 0.189 4.552 4.350 0.021 0.000 0.268 257 T C 1.456 176.171 174.700 0.024 0.000 1.044 257 T CA 1.828 63.942 62.100 0.024 0.000 1.139 257 T CB -0.104 68.777 68.868 0.021 0.000 0.867 257 T HN 1.615 nan 8.240 nan 0.000 0.454 258 V N -2.022 117.904 119.914 0.020 0.000 3.182 258 V HA 0.546 4.679 4.120 0.021 0.000 0.308 258 V C -0.560 175.544 176.094 0.017 0.000 1.240 258 V CA -0.957 61.356 62.300 0.021 0.000 1.063 258 V CB 2.030 33.867 31.823 0.024 0.000 1.076 258 V HN -0.161 nan 8.190 nan 0.000 0.446 259 D N -0.162 120.249 120.400 0.018 0.000 2.338 259 D HA 0.288 4.941 4.640 0.021 0.000 0.208 259 D C 0.256 176.566 176.300 0.016 0.000 0.997 259 D CA 1.108 55.118 54.000 0.016 0.000 0.880 259 D CB 1.539 42.349 40.800 0.017 0.000 0.980 259 D HN 0.392 nan 8.370 nan 0.000 0.509 260 V N 1.051 120.976 119.914 0.020 0.000 3.087 260 V HA 0.412 4.545 4.120 0.021 0.000 0.306 260 V C -0.729 175.379 176.094 0.022 0.000 1.187 260 V CA -0.816 61.495 62.300 0.019 0.000 0.999 260 V CB 3.265 35.101 31.823 0.021 0.000 1.049 260 V HN -0.122 nan 8.190 nan 0.000 0.431 261 I N 2.544 123.127 120.570 0.021 0.000 2.509 261 I HA 0.425 4.608 4.170 0.021 0.000 0.293 261 I C -0.662 175.472 176.117 0.028 0.000 1.020 261 I CA -0.641 60.676 61.300 0.028 0.000 1.088 261 I CB 2.170 40.187 38.000 0.028 0.000 1.267 261 I HN 0.584 nan 8.210 nan 0.000 0.430 262 N N 7.322 126.043 118.700 0.035 0.000 2.420 262 N HA 0.395 5.148 4.740 0.021 0.000 0.249 262 N C -0.928 174.602 175.510 0.033 0.000 1.033 262 N CA -0.145 52.924 53.050 0.031 0.000 0.944 262 N CB 0.672 39.180 38.487 0.034 0.000 1.113 262 N HN 0.446 nan 8.380 nan 0.000 0.502 263 I N 2.891 123.472 120.570 0.019 0.000 2.396 263 I HA 0.250 4.433 4.170 0.021 0.000 0.292 263 I C 0.389 176.505 176.117 -0.001 0.000 0.999 263 I CA -0.378 60.929 61.300 0.013 0.000 1.310 263 I CB 0.924 38.925 38.000 0.001 0.000 1.404 263 I HN 0.224 nan 8.210 nan 0.000 0.496 264 K N 6.104 126.497 120.400 -0.010 0.000 2.507 264 K HA 0.394 4.727 4.320 0.021 0.000 0.251 264 K C 0.428 177.004 176.600 -0.039 0.000 0.943 264 K CA -0.669 55.599 56.287 -0.032 0.000 0.794 264 K CB 2.479 34.950 32.500 -0.048 0.000 1.188 264 K HN 0.535 nan 8.250 nan 0.000 0.428 265 L N 1.858 123.060 121.223 -0.035 0.000 2.127 265 L HA -0.168 4.185 4.340 0.021 0.000 0.211 265 L C 1.734 178.581 176.870 -0.039 0.000 1.089 265 L CA 1.162 55.986 54.840 -0.027 0.000 0.757 265 L CB -0.246 41.801 42.059 -0.020 0.000 0.899 265 L HN 0.678 nan 8.230 nan 0.000 0.434 266 M N -0.671 118.891 119.600 -0.064 0.000 2.630 266 M HA -0.081 4.412 4.480 0.021 0.000 0.254 266 M C 1.798 178.002 176.300 -0.160 0.000 1.092 266 M CA 1.300 56.544 55.300 -0.094 0.000 1.087 266 M CB -0.674 31.872 32.600 -0.090 0.000 1.453 266 M HN 0.213 nan 8.290 nan 0.000 0.509 267 K N -0.437 119.859 120.400 -0.173 0.000 2.244 267 K HA 0.030 4.363 4.320 0.021 0.000 0.200 267 K C 1.869 178.391 176.600 -0.132 0.000 1.052 267 K CA 1.038 57.140 56.287 -0.307 0.000 0.980 267 K CB 0.341 32.644 32.500 -0.329 0.000 0.838 267 K HN 0.496 nan 8.250 nan 0.000 0.481 268 C N -1.112 118.167 119.300 -0.035 0.000 2.799 268 C HA 0.438 4.911 4.460 0.021 0.000 0.267 268 C C 1.321 176.343 174.990 0.053 0.000 1.257 268 C CA -0.057 58.986 59.018 0.041 0.000 1.702 268 C CB -0.465 27.297 27.740 0.037 0.000 1.934 268 C HN 0.562 nan 8.230 nan 0.000 0.594 269 G N 0.065 108.883 108.800 0.030 0.000 2.142 269 G HA2 0.416 4.389 3.960 0.021 0.000 0.225 269 G HA3 0.416 4.389 3.960 0.021 0.000 0.225 269 G C 0.625 175.627 174.900 0.171 0.000 1.015 269 G CA 0.230 45.383 45.100 0.088 0.000 0.716 269 G HN 2.539 nan 8.290 nan 0.000 0.508 270 G N -1.664 107.197 108.800 0.102 0.000 2.479 270 G HA2 0.144 4.117 3.960 0.021 0.000 0.686 270 G HA3 0.144 4.117 3.960 0.021 0.000 0.686 270 G C 0.763 175.698 174.900 0.058 0.000 1.295 270 G CA -0.147 45.027 45.100 0.123 0.000 0.922 270 G HN 0.917 nan 8.290 nan 0.000 0.582 271 I N -0.499 120.064 120.570 -0.013 0.000 2.208 271 I HA -0.226 3.957 4.170 0.021 0.000 0.245 271 I C 2.387 178.435 176.117 -0.116 0.000 1.097 271 I CA 2.216 63.393 61.300 -0.206 0.000 1.363 271 I CB -0.347 37.236 38.000 -0.694 0.000 1.051 271 I HN 0.730 nan 8.210 nan 0.000 0.413 272 H N 0.893 119.958 119.070 -0.009 0.000 2.319 272 H HA -0.263 4.307 4.556 0.022 0.000 0.297 272 H C 2.102 177.354 175.328 -0.126 0.000 1.097 272 H CA 2.310 58.359 56.048 0.002 0.000 1.285 272 H CB 0.058 29.762 29.762 -0.097 0.000 1.368 272 H HN 0.261 nan 8.280 nan 0.000 0.495 273 E N -0.171 119.947 120.200 -0.136 0.000 2.158 273 E HA 0.024 4.387 4.350 0.021 0.000 0.191 273 E C 2.224 178.765 176.600 -0.098 0.000 0.982 273 E CA 0.950 57.265 56.400 -0.141 0.000 0.823 273 E CB -0.399 29.269 29.700 -0.053 0.000 0.766 273 E HN 0.536 nan 8.360 nan 0.000 0.468 274 A N 0.489 123.266 122.820 -0.072 0.000 1.933 274 A HA -0.131 4.201 4.320 0.021 0.000 0.218 274 A C 2.188 179.727 177.584 -0.075 0.000 1.175 274 A CA 1.242 53.244 52.037 -0.059 0.000 0.628 274 A CB -0.686 18.280 19.000 -0.056 0.000 0.814 274 A HN 0.341 nan 8.150 nan 0.000 0.444 275 L N -0.719 120.440 121.223 -0.107 0.000 2.083 275 L HA -0.211 4.142 4.340 0.021 0.000 0.209 275 L C 2.577 179.387 176.870 -0.098 0.000 1.083 275 L CA 1.658 56.439 54.840 -0.098 0.000 0.752 275 L CB -0.381 41.615 42.059 -0.105 0.000 0.899 275 L HN 0.366 nan 8.230 nan 0.000 0.433 276 K N 0.209 120.529 120.400 -0.133 0.000 2.026 276 K HA -0.154 4.179 4.320 0.021 0.000 0.208 276 K C 2.067 178.631 176.600 -0.061 0.000 1.048 276 K CA 1.382 57.604 56.287 -0.108 0.000 0.929 276 K CB -0.259 32.163 32.500 -0.129 0.000 0.713 276 K HN 0.220 nan 8.250 nan 0.000 0.439 277 I N 1.561 122.103 120.570 -0.047 0.000 2.127 277 I HA -0.333 3.850 4.170 0.021 0.000 0.241 277 I C 2.330 178.434 176.117 -0.022 0.000 1.075 277 I CA 1.357 62.644 61.300 -0.021 0.000 1.334 277 I CB -0.435 37.563 38.000 -0.004 0.000 1.040 277 I HN 0.234 nan 8.210 nan 0.000 0.405 278 N N 0.681 119.362 118.700 -0.031 0.000 2.120 278 N HA -0.218 4.535 4.740 0.021 0.000 0.188 278 N C 1.883 177.373 175.510 -0.034 0.000 1.024 278 N CA 1.500 54.531 53.050 -0.031 0.000 0.852 278 N CB -0.020 38.444 38.487 -0.037 0.000 1.003 278 N HN 0.349 nan 8.380 nan 0.000 0.424 279 Q N -0.430 119.347 119.800 -0.039 0.000 2.172 279 Q HA -0.024 4.329 4.340 0.021 0.000 0.200 279 Q C 2.057 178.041 176.000 -0.027 0.000 0.964 279 Q CA 0.850 56.632 55.803 -0.036 0.000 0.855 279 Q CB 0.090 28.805 28.738 -0.039 0.000 0.918 279 Q HN 0.527 nan 8.270 nan 0.000 0.444 280 I N 0.075 120.631 120.570 -0.024 0.000 2.202 280 I HA -0.303 3.880 4.170 0.021 0.000 0.242 280 I C 2.371 178.481 176.117 -0.012 0.000 1.091 280 I CA 0.713 62.004 61.300 -0.016 0.000 1.368 280 I CB -0.263 37.730 38.000 -0.012 0.000 1.058 280 I HN 0.270 nan 8.210 nan 0.000 0.410 281 C N 0.389 119.682 119.300 -0.012 0.000 2.432 281 C HA -0.184 4.289 4.460 0.021 0.000 0.277 281 C C 2.795 177.777 174.990 -0.014 0.000 1.249 281 C CA 1.108 60.121 59.018 -0.009 0.000 1.725 281 C CB -0.977 26.759 27.740 -0.007 0.000 2.028 281 C HN 0.528 nan 8.230 nan 0.000 0.477 282 E N 0.418 120.605 120.200 -0.022 0.000 2.118 282 E HA -0.225 4.138 4.350 0.021 0.000 0.195 282 E C 1.876 178.463 176.600 -0.022 0.000 0.992 282 E CA 1.780 58.163 56.400 -0.028 0.000 0.804 282 E CB -0.091 29.585 29.700 -0.040 0.000 0.741 282 E HN 0.594 nan 8.360 nan 0.000 0.458 283 T N 0.031 114.574 114.554 -0.018 0.000 2.833 283 T HA -0.063 4.299 4.350 0.021 0.000 0.269 283 T C 1.535 176.230 174.700 -0.009 0.000 1.054 283 T CA 1.158 63.250 62.100 -0.013 0.000 1.135 283 T CB -0.079 68.782 68.868 -0.012 0.000 0.869 283 T HN 0.289 nan 8.240 nan 0.000 0.466 284 A N 0.218 123.033 122.820 -0.008 0.000 2.275 284 A HA 0.557 4.890 4.320 0.021 0.000 0.212 284 A C 1.733 179.315 177.584 -0.003 0.000 1.201 284 A CA 0.545 52.579 52.037 -0.004 0.000 0.843 284 A CB -0.603 18.396 19.000 -0.001 0.000 0.873 284 A HN 0.658 nan 8.150 nan 0.000 0.492 285 G N -0.544 108.252 108.800 -0.006 0.000 2.176 285 G HA2 -0.220 3.753 3.960 0.021 0.000 0.252 285 G HA3 -0.220 3.753 3.960 0.021 0.000 0.252 285 G C -0.050 174.848 174.900 -0.003 0.000 1.024 285 G CA 0.411 45.508 45.100 -0.006 0.000 0.755 285 G HN 0.492 nan 8.290 nan 0.000 0.507 286 I N 0.756 121.324 120.570 -0.004 0.000 2.362 286 I HA 0.322 4.505 4.170 0.021 0.000 0.289 286 I C 0.619 176.734 176.117 -0.004 0.000 0.994 286 I CA -0.725 60.574 61.300 -0.000 0.000 1.158 286 I CB 1.268 39.270 38.000 0.003 0.000 1.315 286 I HN 0.136 nan 8.210 nan 0.000 0.451 287 E N 4.232 124.432 120.200 -0.001 0.000 2.371 287 E HA 0.373 4.736 4.350 0.021 0.000 0.257 287 E C -1.034 175.567 176.600 0.001 0.000 1.134 287 E CA -0.449 55.949 56.400 -0.004 0.000 0.919 287 E CB 1.366 31.067 29.700 0.002 0.000 1.025 287 E HN 0.521 nan 8.360 nan 0.000 0.438 288 C N 1.443 120.742 119.300 -0.002 0.000 2.707 288 C HA 0.558 5.031 4.460 0.021 0.000 0.313 288 C C -0.298 174.696 174.990 0.007 0.000 1.209 288 C CA -0.693 58.327 59.018 0.003 0.000 1.635 288 C CB 1.053 28.791 27.740 -0.003 0.000 2.206 288 C HN 0.730 nan 8.230 nan 0.000 0.485 289 M N 2.609 122.216 119.600 0.012 0.000 2.456 289 M HA 0.702 5.195 4.480 0.021 0.000 0.324 289 M C -1.278 175.027 176.300 0.009 0.000 1.124 289 M CA -0.532 54.777 55.300 0.014 0.000 0.959 289 M CB 1.271 33.883 32.600 0.020 0.000 1.692 289 M HN 0.712 nan 8.290 nan 0.000 0.444 290 I N 3.777 124.351 120.570 0.006 0.000 2.331 290 I HA 0.697 4.880 4.170 0.021 0.000 0.292 290 I C -0.076 176.037 176.117 -0.007 0.000 0.998 290 I CA 0.283 61.582 61.300 -0.002 0.000 1.267 290 I CB 1.168 39.166 38.000 -0.004 0.000 1.386 290 I HN 0.751 nan 8.210 nan 0.000 0.476 291 G N 5.561 114.353 108.800 -0.013 0.000 3.175 291 G HA2 0.754 4.727 3.960 0.021 0.000 0.255 291 G HA3 0.754 4.727 3.960 0.021 0.000 0.255 291 G C -1.228 173.648 174.900 -0.039 0.000 1.352 291 G CA -0.117 44.971 45.100 -0.021 0.000 1.037 291 G HN 1.006 nan 8.290 nan 0.000 0.556 292 C N -2.383 116.888 119.300 -0.048 0.000 3.321 292 C HA 0.820 5.293 4.460 0.021 0.000 0.329 292 C C -0.718 174.237 174.990 -0.058 0.000 1.394 292 C CA -1.204 57.775 59.018 -0.065 0.000 1.291 292 C CB 0.930 28.610 27.740 -0.100 0.000 1.606 292 C HN 0.647 nan 8.230 nan 0.000 0.463 293 M N 1.825 121.387 119.600 -0.064 0.000 2.423 293 M HA 0.468 4.961 4.480 0.021 0.000 0.335 293 M C 1.162 177.416 176.300 -0.077 0.000 1.177 293 M CA -0.251 55.021 55.300 -0.047 0.000 1.038 293 M CB 1.353 33.925 32.600 -0.047 0.000 1.641 293 M HN 1.075 nan 8.290 nan 0.000 0.455 294 A N 1.618 124.399 122.820 -0.065 0.000 2.121 294 A HA -0.068 4.265 4.320 0.021 0.000 0.218 294 A C 1.482 179.015 177.584 -0.085 0.000 1.154 294 A CA 1.320 53.284 52.037 -0.121 0.000 0.679 294 A CB -0.371 18.573 19.000 -0.094 0.000 0.795 294 A HN 0.849 nan 8.150 nan 0.000 0.458 295 E N 0.667 120.833 120.200 -0.057 0.000 2.435 295 E HA 0.045 4.408 4.350 0.021 0.000 0.195 295 E C 0.362 176.928 176.600 -0.057 0.000 1.029 295 E CA 0.245 56.612 56.400 -0.053 0.000 0.865 295 E CB 0.046 29.715 29.700 -0.053 0.000 0.833 295 E HN 0.726 nan 8.360 nan 0.000 0.510 296 E N 0.177 120.337 120.200 -0.068 0.000 2.345 296 E HA 0.288 4.651 4.350 0.021 0.000 0.259 296 E C 0.375 176.934 176.600 -0.069 0.000 1.117 296 E CA 0.018 56.380 56.400 -0.063 0.000 0.913 296 E CB 1.097 30.757 29.700 -0.067 0.000 1.057 296 E HN 0.129 nan 8.360 nan 0.000 0.432 297 T N -2.799 111.721 114.554 -0.055 0.000 2.598 297 T HA 0.169 4.532 4.350 0.021 0.000 0.254 297 T C 1.259 175.929 174.700 -0.050 0.000 0.889 297 T CA -0.290 61.778 62.100 -0.054 0.000 1.091 297 T CB 0.460 69.304 68.868 -0.039 0.000 1.437 297 T HN 0.314 nan 8.240 nan 0.000 0.542 298 T N 1.216 115.746 114.554 -0.041 0.000 2.653 298 T HA -0.116 4.247 4.350 0.021 0.000 0.268 298 T C 1.948 176.637 174.700 -0.018 0.000 1.035 298 T CA 2.052 64.134 62.100 -0.031 0.000 1.154 298 T CB -0.802 68.046 68.868 -0.033 0.000 0.862 298 T HN 0.499 nan 8.240 nan 0.000 0.441 299 I N 1.211 121.771 120.570 -0.017 0.000 2.099 299 I HA -0.133 4.050 4.170 0.021 0.000 0.239 299 I C 3.017 179.145 176.117 0.017 0.000 1.066 299 I CA 1.575 62.880 61.300 0.008 0.000 1.324 299 I CB -0.954 37.060 38.000 0.023 0.000 1.037 299 I HN 0.344 nan 8.210 nan 0.000 0.401 300 G N 1.247 110.046 108.800 -0.001 0.000 2.418 300 G HA2 -0.186 3.787 3.960 0.021 0.000 0.217 300 G HA3 -0.186 3.787 3.960 0.021 0.000 0.217 300 G C 1.604 176.496 174.900 -0.013 0.000 1.158 300 G CA 0.468 45.564 45.100 -0.007 0.000 0.771 300 G HN 0.191 nan 8.290 nan 0.000 0.545 301 I N 1.438 121.990 120.570 -0.031 0.000 2.252 301 I HA -0.100 4.083 4.170 0.021 0.000 0.245 301 I C 2.875 178.992 176.117 0.001 0.000 1.102 301 I CA 1.406 62.680 61.300 -0.044 0.000 1.385 301 I CB -1.490 36.457 38.000 -0.089 0.000 1.064 301 I HN 0.109 nan 8.210 nan 0.000 0.414 302 T N 1.382 115.956 114.554 0.035 0.000 2.746 302 T HA -0.088 4.275 4.350 0.021 0.000 0.267 302 T C 2.088 176.904 174.700 0.194 0.000 1.039 302 T CA 1.451 63.617 62.100 0.110 0.000 1.142 302 T CB -0.255 68.689 68.868 0.126 0.000 0.866 302 T HN 0.435 nan 8.240 nan 0.000 0.444 303 A N 1.624 124.514 122.820 0.117 0.000 1.883 303 A HA 0.096 4.429 4.320 0.021 0.000 0.217 303 A C 2.667 180.301 177.584 0.083 0.000 1.186 303 A CA 1.946 54.039 52.037 0.094 0.000 0.624 303 A CB -1.209 17.813 19.000 0.037 0.000 0.822 303 A HN 0.508 nan 8.150 nan 0.000 0.444 304 A N -0.290 122.554 122.820 0.040 0.000 1.933 304 A HA 0.149 4.482 4.320 0.021 0.000 0.218 304 A C 2.490 180.091 177.584 0.028 0.000 1.175 304 A CA 2.146 54.191 52.037 0.015 0.000 0.628 304 A CB -0.972 18.021 19.000 -0.012 0.000 0.814 304 A HN 1.082 nan 8.150 nan 0.000 0.444 305 A N -1.276 121.563 122.820 0.032 0.000 1.902 305 A HA -0.186 4.147 4.320 0.021 0.000 0.217 305 A C 2.069 179.648 177.584 -0.007 0.000 1.181 305 A CA 1.512 53.544 52.037 -0.008 0.000 0.623 305 A CB -0.924 18.049 19.000 -0.045 0.000 0.818 305 A HN 0.675 nan 8.150 nan 0.000 0.443 306 H N -1.247 117.855 119.070 0.053 0.000 2.387 306 H HA -0.110 4.459 4.556 0.023 0.000 0.299 306 H C 2.113 177.494 175.328 0.087 0.000 1.090 306 H CA 1.853 57.968 56.048 0.113 0.000 1.332 306 H CB -0.177 29.659 29.762 0.123 0.000 1.386 306 H HN 0.439 nan 8.280 nan 0.000 0.516 307 L N 0.943 122.253 121.223 0.144 0.000 2.027 307 L HA -0.039 4.314 4.340 0.021 0.000 0.206 307 L C 2.583 179.483 176.870 0.050 0.000 1.074 307 L CA 1.820 56.697 54.840 0.060 0.000 0.745 307 L CB -0.835 41.218 42.059 -0.009 0.000 0.898 307 L HN 0.129 nan 8.230 nan 0.000 0.433 308 A N -0.349 122.492 122.820 0.035 0.000 1.902 308 A HA -0.102 4.231 4.320 0.021 0.000 0.217 308 A C 2.448 180.055 177.584 0.038 0.000 1.181 308 A CA 1.875 53.927 52.037 0.024 0.000 0.623 308 A CB -1.213 17.793 19.000 0.010 0.000 0.818 308 A HN 0.587 nan 8.150 nan 0.000 0.443 309 A N -0.257 122.578 122.820 0.025 0.000 1.933 309 A HA 0.190 4.523 4.320 0.021 0.000 0.218 309 A C 2.472 180.113 177.584 0.095 0.000 1.175 309 A CA 1.985 54.025 52.037 0.006 0.000 0.628 309 A CB -0.918 18.006 19.000 -0.127 0.000 0.814 309 A HN 1.045 nan 8.150 nan 0.000 0.444 310 A N -1.450 121.457 122.820 0.144 0.000 1.969 310 A HA -0.005 4.328 4.320 0.021 0.000 0.218 310 A C 1.216 178.891 177.584 0.153 0.000 1.169 310 A CA 0.738 52.894 52.037 0.198 0.000 0.635 310 A CB -0.121 19.000 19.000 0.202 0.000 0.810 310 A HN 0.482 nan 8.150 nan 0.000 0.445 311 Q N -0.329 119.516 119.800 0.075 0.000 2.303 311 Q HA 0.196 4.549 4.340 0.021 0.000 0.257 311 Q C 0.491 176.422 176.000 -0.115 0.000 0.941 311 Q CA -0.211 55.580 55.803 -0.020 0.000 0.931 311 Q CB 1.762 30.484 28.738 -0.027 0.000 1.215 311 Q HN 0.588 nan 8.270 nan 0.000 0.437 312 K N 3.120 123.288 120.400 -0.387 0.000 2.063 312 K HA -0.233 4.100 4.320 0.021 0.000 0.208 312 K C 1.140 177.575 176.600 -0.275 0.000 1.048 312 K CA 1.886 57.762 56.287 -0.684 0.000 0.928 312 K CB 0.214 32.066 32.500 -1.079 0.000 0.713 312 K HN 0.393 nan 8.250 nan 0.000 0.442 313 N N 0.384 118.974 118.700 -0.183 0.000 2.512 313 N HA -0.011 4.742 4.740 0.021 0.000 0.183 313 N C -0.159 175.320 175.510 -0.051 0.000 1.073 313 N CA 0.325 53.317 53.050 -0.097 0.000 0.911 313 N CB 0.092 38.532 38.487 -0.078 0.000 0.964 313 N HN 0.178 nan 8.380 nan 0.000 0.447 314 I N 1.174 121.718 120.570 -0.042 0.000 2.256 314 I HA 0.049 4.232 4.170 0.021 0.000 0.294 314 I C 0.948 177.067 176.117 0.004 0.000 1.127 314 I CA -0.137 61.155 61.300 -0.013 0.000 1.247 314 I CB 0.614 38.610 38.000 -0.007 0.000 1.460 314 I HN 0.171 nan 8.210 nan 0.000 0.511 315 T N 2.193 116.751 114.554 0.008 0.000 3.081 315 T HA 0.241 4.604 4.350 0.021 0.000 0.250 315 T C 0.882 175.602 174.700 0.032 0.000 1.100 315 T CA 0.026 62.141 62.100 0.025 0.000 1.038 315 T CB 0.213 69.094 68.868 0.021 0.000 0.962 315 T HN 0.405 nan 8.240 nan 0.000 0.516 316 R N 0.149 120.666 120.500 0.028 0.000 2.837 316 R HA 0.810 5.163 4.340 0.021 0.000 0.271 316 R C -1.552 174.766 176.300 0.030 0.000 0.993 316 R CA -0.883 55.237 56.100 0.034 0.000 0.931 316 R CB 2.312 32.632 30.300 0.033 0.000 1.206 316 R HN 0.238 nan 8.270 nan 0.000 0.474 317 A N 0.891 123.733 122.820 0.037 0.000 2.455 317 A HA 0.416 4.749 4.320 0.021 0.000 0.300 317 A C -1.558 176.047 177.584 0.036 0.000 1.040 317 A CA -0.562 51.493 52.037 0.030 0.000 0.697 317 A CB 1.675 20.693 19.000 0.031 0.000 1.265 317 A HN 0.700 nan 8.150 nan 0.000 0.407 318 D N 2.409 122.815 120.400 0.011 0.000 2.513 318 D HA 0.390 5.043 4.640 0.021 0.000 0.295 318 D C -1.223 175.045 176.300 -0.055 0.000 1.202 318 D CA 0.066 54.064 54.000 -0.003 0.000 0.849 318 D CB -0.028 40.773 40.800 0.002 0.000 1.116 318 D HN 0.332 nan 8.370 nan 0.000 0.502 319 L N 2.591 123.768 121.223 -0.076 0.000 2.506 319 L HA 0.377 4.730 4.340 0.021 0.000 0.247 319 L C 0.055 176.697 176.870 -0.381 0.000 1.141 319 L CA -0.391 54.349 54.840 -0.167 0.000 0.973 319 L CB 0.911 42.905 42.059 -0.108 0.000 1.319 319 L HN 0.176 nan 8.230 nan 0.000 0.455 320 D N -0.000 120.115 120.400 -0.474 0.000 2.479 320 D HA 0.082 4.734 4.640 0.021 0.000 0.218 320 D C 1.440 177.284 176.300 -0.760 0.000 1.177 320 D CA 0.068 53.514 54.000 -0.923 0.000 0.830 320 D CB 0.667 41.255 40.800 -0.353 0.000 1.014 320 D HN 0.251 nan 8.370 nan 0.000 0.503 321 A N 1.158 123.676 122.820 -0.503 0.000 1.940 321 A HA -0.176 4.157 4.320 0.021 0.000 0.219 321 A C 2.291 179.709 177.584 -0.277 0.000 1.176 321 A CA 2.375 54.209 52.037 -0.339 0.000 0.631 321 A CB -1.182 17.678 19.000 -0.234 0.000 0.814 321 A HN 0.413 nan 8.150 nan 0.000 0.446 322 T N -3.306 111.055 114.554 -0.322 0.000 2.995 322 T HA -0.067 4.295 4.350 0.021 0.000 0.269 322 T C 1.449 176.183 174.700 0.058 0.000 1.091 322 T CA 1.128 63.155 62.100 -0.122 0.000 1.128 322 T CB -0.564 68.266 68.868 -0.064 0.000 0.891 322 T HN 0.229 nan 8.240 nan 0.000 0.492 323 F N 2.387 122.314 119.950 -0.038 0.000 2.269 323 F HA 0.271 4.811 4.527 0.021 0.000 0.301 323 F C 2.546 178.318 175.800 -0.045 0.000 1.082 323 F CA 0.100 58.084 58.000 -0.026 0.000 1.360 323 F CB -1.288 37.695 39.000 -0.029 0.000 1.041 323 F HN 0.413 nan 8.300 nan 0.000 0.512 324 G N -0.338 108.510 108.800 0.081 0.000 3.088 324 G HA2 0.201 4.174 3.960 0.021 0.000 0.217 324 G HA3 0.201 4.174 3.960 0.021 0.000 0.217 324 G C 0.621 175.526 174.900 0.007 0.000 1.159 324 G CA -0.218 44.892 45.100 0.017 0.000 0.760 324 G HN 0.095 nan 8.290 nan 0.000 0.550 325 L N 0.669 121.898 121.223 0.011 0.000 2.380 325 L HA 0.214 4.567 4.340 0.021 0.000 0.273 325 L C 1.547 178.426 176.870 0.016 0.000 1.138 325 L CA -0.246 54.595 54.840 0.003 0.000 0.832 325 L CB 1.499 43.554 42.059 -0.006 0.000 1.124 325 L HN 0.201 nan 8.230 nan 0.000 0.454 326 E N 0.967 121.173 120.200 0.009 0.000 2.152 326 E HA -0.086 4.277 4.350 0.021 0.000 0.192 326 E C 0.292 176.897 176.600 0.009 0.000 0.983 326 E CA 1.088 57.494 56.400 0.011 0.000 0.818 326 E CB 0.445 30.149 29.700 0.007 0.000 0.758 326 E HN 0.831 nan 8.360 nan 0.000 0.467 327 T N -3.207 111.349 114.554 0.004 0.000 2.787 327 T HA 0.715 5.078 4.350 0.021 0.000 0.297 327 T C -1.085 173.613 174.700 -0.004 0.000 1.221 327 T CA -0.653 61.447 62.100 0.001 0.000 1.006 327 T CB 1.703 70.569 68.868 -0.003 0.000 1.328 327 T HN 0.034 nan 8.240 nan 0.000 0.509 328 A N 1.844 124.659 122.820 -0.008 0.000 2.318 328 A HA 0.759 5.092 4.320 0.021 0.000 0.324 328 A C -1.313 176.255 177.584 -0.027 0.000 1.170 328 A CA -1.786 50.241 52.037 -0.017 0.000 0.810 328 A CB 0.784 19.775 19.000 -0.016 0.000 1.198 328 A HN 0.771 nan 8.150 nan 0.000 0.484 329 P HA 0.031 nan 4.420 nan 0.000 0.229 329 P C 0.249 177.511 177.300 -0.063 0.000 1.160 329 P CA 1.308 64.385 63.100 -0.038 0.000 0.777 329 P CB -0.199 31.482 31.700 -0.031 0.000 0.814 330 V N -3.758 116.104 119.914 -0.087 0.000 3.181 330 V HA 0.681 4.814 4.120 0.021 0.000 0.308 330 V C -0.299 175.727 176.094 -0.113 0.000 1.214 330 V CA -0.766 61.449 62.300 -0.142 0.000 1.053 330 V CB 1.262 32.932 31.823 -0.255 0.000 1.069 330 V HN 0.089 nan 8.190 nan 0.000 0.441 331 T N -0.719 113.759 114.554 -0.126 0.000 2.902 331 T HA 0.801 5.164 4.350 0.021 0.000 0.280 331 T C 0.722 175.373 174.700 -0.081 0.000 0.992 331 T CA 0.428 62.479 62.100 -0.082 0.000 1.015 331 T CB 0.792 69.622 68.868 -0.064 0.000 1.044 331 T HN 2.876 nan 8.240 nan 0.000 0.520 332 G N 0.094 108.869 108.800 -0.041 0.000 2.693 332 G HA2 0.339 4.312 3.960 0.021 0.000 0.226 332 G HA3 0.339 4.312 3.960 0.021 0.000 0.226 332 G C 0.481 175.376 174.900 -0.009 0.000 1.354 332 G CA 0.079 45.167 45.100 -0.019 0.000 0.873 332 G HN 2.665 nan 8.290 nan 0.000 0.562 333 G N -2.569 106.245 108.800 0.022 0.000 2.697 333 G HA2 0.169 4.142 3.960 0.021 0.000 0.240 333 G HA3 0.169 4.142 3.960 0.021 0.000 0.240 333 G C 0.366 175.288 174.900 0.036 0.000 1.346 333 G CA 0.481 45.607 45.100 0.044 0.000 0.887 333 G HN 2.081 nan 8.290 nan 0.000 0.569 334 V N 1.097 121.032 119.914 0.035 0.000 2.529 334 V HA 0.393 4.526 4.120 0.021 0.000 0.292 334 V C 1.485 177.606 176.094 0.045 0.000 1.028 334 V CA 0.909 63.230 62.300 0.036 0.000 1.074 334 V CB 0.906 32.742 31.823 0.021 0.000 0.958 334 V HN 1.310 nan 8.190 nan 0.000 0.481 335 S N 5.066 120.806 115.700 0.067 0.000 2.589 335 S HA 0.172 4.655 4.470 0.021 0.000 0.265 335 S C 1.013 175.690 174.600 0.128 0.000 1.342 335 S CA -0.670 57.575 58.200 0.075 0.000 1.005 335 S CB 0.504 63.742 63.200 0.063 0.000 0.909 335 S HN 0.544 nan 8.310 nan 0.000 0.555 336 L N 1.369 122.656 121.223 0.106 0.000 2.478 336 L HA 0.211 4.564 4.340 0.021 0.000 0.223 336 L C 1.369 178.353 176.870 0.191 0.000 1.140 336 L CA 0.834 55.761 54.840 0.145 0.000 0.842 336 L CB -1.684 40.423 42.059 0.079 0.000 0.953 336 L HN 0.799 nan 8.230 nan 0.000 0.452 337 E N 1.354 121.624 120.200 0.116 0.000 2.465 337 E HA 0.123 4.486 4.350 0.021 0.000 0.260 337 E C 0.072 176.607 176.600 -0.109 0.000 0.980 337 E CA -0.208 56.205 56.400 0.021 0.000 0.927 337 E CB 0.849 30.542 29.700 -0.010 0.000 0.934 337 E HN 0.229 nan 8.360 nan 0.000 0.459 338 A N 6.147 128.787 122.820 -0.300 0.000 2.544 338 A HA 0.195 4.528 4.320 0.021 0.000 0.301 338 A C -0.521 176.759 177.584 -0.505 0.000 1.368 338 A CA -0.093 51.454 52.037 -0.816 0.000 1.045 338 A CB -0.242 18.514 19.000 -0.407 0.000 1.129 338 A HN 0.578 nan 8.150 nan 0.000 0.540 339 K N 2.589 122.627 120.400 -0.603 0.000 2.532 339 K HA 0.578 4.911 4.320 0.021 0.000 0.265 339 K C -2.910 173.400 176.600 -0.484 0.000 0.948 339 K CA -1.723 54.238 56.287 -0.544 0.000 0.842 339 K CB 2.210 34.541 32.500 -0.282 0.000 1.392 339 K HN 0.126 nan 8.250 nan 0.000 0.436 340 P HA -0.089 nan 4.420 nan 0.000 0.220 340 P C 0.251 177.515 177.300 -0.061 0.000 1.152 340 P CA 0.454 63.352 63.100 -0.336 0.000 0.812 340 P CB 0.254 31.660 31.700 -0.491 0.000 0.792 341 L N 1.364 122.519 121.223 -0.114 0.000 2.278 341 L HA 0.248 4.601 4.340 0.021 0.000 0.287 341 L C -0.339 176.523 176.870 -0.014 0.000 1.072 341 L CA -0.313 54.495 54.840 -0.055 0.000 0.819 341 L CB -0.113 41.898 42.059 -0.080 0.000 1.176 341 L HN -0.174 nan 8.230 nan 0.000 0.435 342 L N 5.911 127.135 121.223 0.000 0.000 2.301 342 L HA 0.452 4.805 4.340 0.021 0.000 0.278 342 L C -0.129 176.709 176.870 -0.052 0.000 1.022 342 L CA -0.409 54.431 54.840 0.001 0.000 0.854 342 L CB 0.717 42.787 42.059 0.018 0.000 1.226 342 L HN 0.589 nan 8.230 nan 0.000 0.429 343 E N 3.101 123.269 120.200 -0.052 0.000 2.227 343 E HA 0.228 4.591 4.350 0.021 0.000 0.282 343 E C 0.509 177.062 176.600 -0.078 0.000 1.015 343 E CA -0.413 55.941 56.400 -0.078 0.000 0.823 343 E CB 2.275 31.942 29.700 -0.055 0.000 1.081 343 E HN 0.586 nan 8.360 nan 0.000 0.396 344 L N 2.236 123.381 121.223 -0.130 0.000 2.209 344 L HA 0.126 4.478 4.340 0.021 0.000 0.207 344 L C 1.158 178.069 176.870 0.069 0.000 1.094 344 L CA 0.755 55.534 54.840 -0.101 0.000 0.790 344 L CB -0.467 41.422 42.059 -0.283 0.000 0.932 344 L HN 0.856 nan 8.230 nan 0.000 0.447 345 G N 0.244 109.096 108.800 0.087 0.000 2.757 345 G HA2 -0.198 3.775 3.960 0.021 0.000 0.638 345 G HA3 -0.198 3.775 3.960 0.021 0.000 0.638 345 G C 0.039 175.072 174.900 0.222 0.000 1.344 345 G CA -0.435 44.743 45.100 0.129 0.000 0.855 345 G HN 0.127 nan 8.290 nan 0.000 0.537 346 E N -0.070 120.221 120.200 0.151 0.000 2.481 346 E HA 0.398 4.761 4.350 0.021 0.000 0.198 346 E C 1.568 178.220 176.600 0.087 0.000 1.027 346 E CA 0.632 57.110 56.400 0.130 0.000 0.900 346 E CB 0.562 30.317 29.700 0.091 0.000 0.993 346 E HN 1.065 nan 8.360 nan 0.000 0.482 347 A N 1.448 124.325 122.820 0.095 0.000 2.498 347 A HA 0.417 4.750 4.320 0.021 0.000 0.239 347 A C 0.619 178.234 177.584 0.052 0.000 1.068 347 A CA 0.271 52.349 52.037 0.068 0.000 0.766 347 A CB 0.251 19.293 19.000 0.071 0.000 1.003 347 A HN 0.167 nan 8.150 nan 0.000 0.497 348 A N 2.019 124.853 122.820 0.025 0.000 2.483 348 A HA 0.535 4.868 4.320 0.021 0.000 0.238 348 A C 1.576 179.149 177.584 -0.018 0.000 1.070 348 A CA 0.846 52.882 52.037 -0.002 0.000 0.770 348 A CB -0.775 18.227 19.000 0.003 0.000 1.008 348 A HN 2.913 nan 8.150 nan 0.000 0.497 349 G N 0.027 108.790 108.800 -0.063 0.000 2.583 349 G HA2 -0.282 3.691 3.960 0.021 0.000 0.292 349 G HA3 -0.282 3.691 3.960 0.021 0.000 0.292 349 G C 0.834 175.605 174.900 -0.215 0.000 1.203 349 G CA 0.571 45.608 45.100 -0.106 0.000 0.987 349 G HN 1.172 nan 8.290 nan 0.000 0.554 350 L N 1.957 123.096 121.223 -0.140 0.000 2.291 350 L HA 0.313 4.666 4.340 0.021 0.000 0.214 350 L C 2.396 179.307 176.870 0.068 0.000 1.120 350 L CA 1.188 55.953 54.840 -0.125 0.000 0.799 350 L CB -0.575 41.486 42.059 0.002 0.000 0.925 350 L HN 2.074 nan 8.230 nan 0.000 0.446 351 G N 0.995 109.830 108.800 0.057 0.000 2.160 351 G HA2 -0.268 3.705 3.960 0.021 0.000 0.244 351 G HA3 -0.268 3.705 3.960 0.021 0.000 0.244 351 G C 0.005 174.934 174.900 0.048 0.000 1.022 351 G CA -0.142 45.009 45.100 0.084 0.000 0.741 351 G HN 0.279 nan 8.290 nan 0.000 0.508 352 I N 0.586 121.167 120.570 0.019 0.000 2.441 352 I HA 0.531 4.714 4.170 0.021 0.000 0.295 352 I C 1.002 177.039 176.117 -0.133 0.000 0.994 352 I CA -0.320 60.931 61.300 -0.081 0.000 1.144 352 I CB 1.657 39.566 38.000 -0.151 0.000 1.314 352 I HN 0.322 nan 8.210 nan 0.000 0.445 353 S N 0.000 115.595 115.700 -0.175 0.000 2.498 353 S HA 0.000 4.483 4.470 0.021 0.000 0.327 353 S CA 0.000 58.120 58.200 -0.134 0.000 1.107 353 S CB 0.000 63.034 63.200 -0.277 0.000 0.593 353 S HN 0.000 nan 8.310 nan 0.000 0.517