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 3kum_1_B 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 0.033 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.671 32.600 0.118 0.000 1.302 2 K N 4.628 125.031 120.400 0.005 0.000 2.464 2 K HA 0.603 4.922 4.320 -0.001 0.000 0.253 2 K C -1.239 175.344 176.600 -0.029 0.000 0.933 2 K CA -0.837 55.442 56.287 -0.013 0.000 0.801 2 K CB 2.731 35.225 32.500 -0.011 0.000 1.271 2 K HN 0.645 nan 8.250 nan 0.000 0.430 3 I N 3.039 123.583 120.570 -0.044 0.000 2.533 3 I HA -0.032 4.137 4.170 -0.001 0.000 0.284 3 I C 1.486 177.575 176.117 -0.047 0.000 1.109 3 I CA 0.350 61.617 61.300 -0.055 0.000 1.412 3 I CB 0.646 38.605 38.000 -0.070 0.000 1.396 3 I HN 0.705 nan 8.210 nan 0.000 0.543 4 K N 4.656 125.030 120.400 -0.044 0.000 2.190 4 K HA 0.063 4.382 4.320 -0.001 0.000 0.202 4 K C 0.464 177.025 176.600 -0.066 0.000 1.045 4 K CA 0.612 56.875 56.287 -0.040 0.000 0.976 4 K CB 0.481 32.969 32.500 -0.020 0.000 0.849 4 K HN 0.591 nan 8.250 nan 0.000 0.468 5 Q N -0.155 119.590 119.800 -0.092 0.000 2.482 5 Q HA 0.360 4.699 4.340 -0.001 0.000 0.286 5 Q C -2.119 173.719 176.000 -0.271 0.000 1.007 5 Q CA -0.762 54.918 55.803 -0.205 0.000 0.801 5 Q CB 2.596 31.165 28.738 -0.281 0.000 1.455 5 Q HN -0.023 nan 8.270 nan 0.000 0.398 6 V N 3.405 123.114 119.914 -0.341 0.000 2.407 6 V HA 0.498 4.618 4.120 -0.001 0.000 0.291 6 V C -1.188 174.715 176.094 -0.318 0.000 1.018 6 V CA -0.697 61.463 62.300 -0.233 0.000 0.842 6 V CB 1.248 33.006 31.823 -0.108 0.000 0.996 6 V HN 0.816 nan 8.190 nan 0.000 0.426 7 H N 2.647 121.693 119.070 -0.040 0.000 2.457 7 H HA 0.807 5.362 4.556 -0.001 0.000 0.335 7 H C -0.457 174.860 175.328 -0.018 0.000 1.115 7 H CA -0.726 55.306 56.048 -0.027 0.000 1.219 7 H CB 2.039 31.785 29.762 -0.026 0.000 1.471 7 H HN 0.466 nan 8.280 nan 0.000 0.491 8 V N 3.575 123.546 119.914 0.095 0.000 2.841 8 V HA 0.676 4.795 4.120 -0.001 0.000 0.310 8 V C -1.299 174.821 176.094 0.044 0.000 1.090 8 V CA -0.703 61.629 62.300 0.054 0.000 0.930 8 V CB 1.657 33.490 31.823 0.017 0.000 1.014 8 V HN 1.035 nan 8.190 nan 0.000 0.425 9 R N 4.885 125.406 120.500 0.036 0.000 2.739 9 R HA 0.906 5.245 4.340 -0.001 0.000 0.271 9 R C -0.939 175.369 176.300 0.013 0.000 1.010 9 R CA -0.548 55.567 56.100 0.024 0.000 0.897 9 R CB 1.980 32.298 30.300 0.030 0.000 1.236 9 R HN 0.926 nan 8.270 nan 0.000 0.466 10 A N 0.894 123.717 122.820 0.005 0.000 2.327 10 A HA 0.507 4.827 4.320 -0.001 0.000 0.283 10 A C -0.455 177.129 177.584 -0.001 0.000 1.127 10 A CA -0.443 51.593 52.037 -0.002 0.000 0.810 10 A CB 1.165 20.160 19.000 -0.007 0.000 1.066 10 A HN 0.606 nan 8.150 nan 0.000 0.492 11 S N 1.506 117.203 115.700 -0.005 0.000 2.707 11 S HA 0.476 4.946 4.470 -0.001 0.000 0.303 11 S C -0.909 173.685 174.600 -0.011 0.000 1.132 11 S CA -0.671 57.526 58.200 -0.006 0.000 1.046 11 S CB 0.254 63.450 63.200 -0.005 0.000 1.004 11 S HN 0.580 nan 8.310 nan 0.000 0.483 12 K N 5.008 125.402 120.400 -0.010 0.000 2.449 12 K HA 0.503 4.823 4.320 -0.001 0.000 0.257 12 K C -1.073 175.521 176.600 -0.009 0.000 0.989 12 K CA -0.337 55.944 56.287 -0.011 0.000 0.916 12 K CB 1.240 33.734 32.500 -0.009 0.000 1.136 12 K HN 0.586 nan 8.250 nan 0.000 0.439 13 I N 3.378 123.942 120.570 -0.011 0.000 2.389 13 I HA 0.231 4.400 4.170 -0.001 0.000 0.288 13 I C 0.045 176.159 176.117 -0.005 0.000 0.999 13 I CA -0.924 60.371 61.300 -0.009 0.000 1.129 13 I CB 1.567 39.560 38.000 -0.012 0.000 1.288 13 I HN 0.283 nan 8.210 nan 0.000 0.444 14 K N 6.035 126.435 120.400 0.000 0.000 2.355 14 K HA 0.362 4.682 4.320 -0.001 0.000 0.270 14 K C -0.575 176.029 176.600 0.007 0.000 1.003 14 K CA -0.242 56.049 56.287 0.006 0.000 0.957 14 K CB 0.848 33.354 32.500 0.009 0.000 0.939 14 K HN 0.460 nan 8.250 nan 0.000 0.482 15 L N 2.973 124.205 121.223 0.014 0.000 2.379 15 L HA 0.166 4.505 4.340 -0.001 0.000 0.269 15 L C 1.388 178.272 176.870 0.023 0.000 1.084 15 L CA -0.353 54.497 54.840 0.016 0.000 0.802 15 L CB 0.928 43.004 42.059 0.028 0.000 1.175 15 L HN 0.591 nan 8.230 nan 0.000 0.448 16 K N 0.681 121.095 120.400 0.022 0.000 2.283 16 K HA 0.011 4.331 4.320 -0.001 0.000 0.202 16 K C -0.264 176.356 176.600 0.034 0.000 1.048 16 K CA 0.824 57.126 56.287 0.026 0.000 0.948 16 K CB 0.120 32.635 32.500 0.025 0.000 0.742 16 K HN 0.499 nan 8.250 nan 0.000 0.458 17 E N 0.648 120.876 120.200 0.047 0.000 2.343 17 E HA 0.085 4.434 4.350 -0.001 0.000 0.278 17 E C -0.954 175.704 176.600 0.097 0.000 0.910 17 E CA -0.532 55.906 56.400 0.064 0.000 0.757 17 E CB 1.845 31.588 29.700 0.071 0.000 1.218 17 E HN 0.057 nan 8.360 nan 0.000 0.435 18 T N -0.565 114.046 114.554 0.095 0.000 2.916 18 T HA 0.299 4.649 4.350 -0.001 0.000 0.303 18 T C -0.007 174.808 174.700 0.193 0.000 1.025 18 T CA -0.351 61.821 62.100 0.120 0.000 1.142 18 T CB 0.137 69.052 68.868 0.078 0.000 0.947 18 T HN 0.312 nan 8.240 nan 0.000 0.544 19 F N 2.598 122.569 119.950 0.036 0.000 2.404 19 F HA 0.492 5.018 4.527 -0.001 0.000 0.354 19 F C -0.075 175.753 175.800 0.046 0.000 1.122 19 F CA -0.870 57.152 58.000 0.036 0.000 1.080 19 F CB 1.193 40.217 39.000 0.041 0.000 1.131 19 F HN 0.666 nan 8.300 nan 0.000 0.471 20 T N 8.030 122.322 114.554 -0.436 0.000 2.797 20 T HA 0.656 5.005 4.350 -0.001 0.000 0.279 20 T C -0.148 174.176 174.700 -0.626 0.000 0.991 20 T CA -0.392 61.464 62.100 -0.406 0.000 0.979 20 T CB 0.971 69.717 68.868 -0.203 0.000 0.943 20 T HN 0.576 nan 8.240 nan 0.000 0.444 21 I N -0.408 119.861 120.570 -0.502 0.000 3.322 21 I HA 0.829 4.998 4.170 -0.001 0.000 0.313 21 I C 1.326 177.233 176.117 -0.351 0.000 1.129 21 I CA -1.461 59.572 61.300 -0.445 0.000 0.963 21 I CB 1.104 38.854 38.000 -0.416 0.000 1.273 21 I HN 0.555 nan 8.210 nan 0.000 0.473 22 A N 1.335 123.972 122.820 -0.305 0.000 1.978 22 A HA 0.002 4.322 4.320 -0.001 0.000 0.220 22 A C 1.927 179.331 177.584 -0.301 0.000 1.170 22 A CA 1.522 53.403 52.037 -0.259 0.000 0.636 22 A CB -0.949 17.907 19.000 -0.240 0.000 0.810 22 A HN 0.730 nan 8.150 nan 0.000 0.448 23 L N -1.892 119.060 121.223 -0.452 0.000 2.492 23 L HA 0.297 4.637 4.340 -0.001 0.000 0.223 23 L C 1.259 177.693 176.870 -0.725 0.000 1.132 23 L CA 0.409 54.891 54.840 -0.597 0.000 0.850 23 L CB -0.566 41.001 42.059 -0.821 0.000 0.966 23 L HN 0.604 nan 8.230 nan 0.000 0.454 24 G N -0.476 107.943 108.800 -0.634 0.000 2.362 24 G HA2 0.106 4.066 3.960 -0.001 0.000 0.288 24 G HA3 0.106 4.066 3.960 -0.001 0.000 0.288 24 G C -0.791 174.030 174.900 -0.131 0.000 1.305 24 G CA -0.259 44.654 45.100 -0.312 0.000 0.910 24 G HN -0.010 nan 8.290 nan 0.000 0.518 25 T N -1.795 112.829 114.554 0.116 0.000 2.950 25 T HA 0.784 5.133 4.350 -0.001 0.000 0.288 25 T C -0.445 174.426 174.700 0.285 0.000 1.035 25 T CA -0.867 61.319 62.100 0.145 0.000 1.028 25 T CB 2.135 71.046 68.868 0.072 0.000 1.109 25 T HN 1.421 nan 8.240 nan 0.000 0.514 26 I N 2.043 122.751 120.570 0.230 0.000 2.569 26 I HA 0.364 4.534 4.170 -0.001 0.000 0.290 26 I C 0.285 176.484 176.117 0.136 0.000 1.088 26 I CA -0.876 60.531 61.300 0.179 0.000 1.047 26 I CB 2.194 40.324 38.000 0.216 0.000 1.237 26 I HN 1.084 nan 8.210 nan 0.000 0.421 27 E N 5.022 125.269 120.200 0.079 0.000 2.434 27 E HA 0.136 4.485 4.350 -0.001 0.000 0.207 27 E C -0.321 176.302 176.600 0.038 0.000 0.929 27 E CA 0.090 56.527 56.400 0.061 0.000 1.001 27 E CB 0.720 30.448 29.700 0.047 0.000 1.016 27 E HN 0.377 nan 8.360 nan 0.000 0.502 28 S N -0.325 115.388 115.700 0.023 0.000 2.536 28 S HA 0.670 5.139 4.470 -0.001 0.000 0.271 28 S C -1.521 173.072 174.600 -0.010 0.000 1.134 28 S CA -0.173 58.030 58.200 0.005 0.000 0.897 28 S CB 1.581 64.781 63.200 0.001 0.000 1.094 28 S HN 0.325 nan 8.310 nan 0.000 0.473 29 A N 3.520 126.330 122.820 -0.017 0.000 2.621 29 A HA 0.501 4.820 4.320 -0.001 0.000 0.329 29 A C -0.912 176.654 177.584 -0.030 0.000 1.458 29 A CA -0.491 51.528 52.037 -0.031 0.000 1.052 29 A CB -0.270 18.708 19.000 -0.036 0.000 1.142 29 A HN 0.700 nan 8.150 nan 0.000 0.523 30 D N 2.302 122.680 120.400 -0.036 0.000 2.359 30 D HA 0.440 5.080 4.640 -0.001 0.000 0.230 30 D C 0.176 176.454 176.300 -0.037 0.000 1.118 30 D CA 0.276 54.257 54.000 -0.032 0.000 0.844 30 D CB 1.444 42.224 40.800 -0.032 0.000 1.059 30 D HN 0.502 nan 8.370 nan 0.000 0.493 31 S N 0.053 115.736 115.700 -0.029 0.000 2.667 31 S HA 0.844 5.313 4.470 -0.001 0.000 0.292 31 S C -0.686 173.903 174.600 -0.017 0.000 1.126 31 S CA -1.102 57.081 58.200 -0.027 0.000 0.881 31 S CB 2.048 65.232 63.200 -0.026 0.000 1.132 31 S HN 0.359 nan 8.310 nan 0.000 0.492 32 A N 1.215 124.027 122.820 -0.014 0.000 2.260 32 A HA 0.737 5.056 4.320 -0.001 0.000 0.314 32 A C -0.485 177.107 177.584 0.013 0.000 1.257 32 A CA -0.793 51.241 52.037 -0.005 0.000 0.871 32 A CB -0.200 18.791 19.000 -0.014 0.000 1.166 32 A HN 0.790 nan 8.150 nan 0.000 0.522 33 I N 3.152 123.738 120.570 0.027 0.000 2.354 33 I HA 0.379 4.549 4.170 -0.001 0.000 0.292 33 I C -0.560 175.598 176.117 0.067 0.000 0.989 33 I CA -0.661 60.671 61.300 0.054 0.000 1.188 33 I CB 1.804 39.841 38.000 0.062 0.000 1.342 33 I HN 0.304 nan 8.210 nan 0.000 0.457 34 V N 5.982 125.941 119.914 0.075 0.000 2.581 34 V HA 0.399 4.519 4.120 -0.001 0.000 0.303 34 V C -0.284 175.838 176.094 0.047 0.000 1.041 34 V CA -0.652 61.685 62.300 0.062 0.000 0.907 34 V CB 2.010 33.858 31.823 0.040 0.000 0.994 34 V HN 0.676 nan 8.190 nan 0.000 0.442 35 E N 4.178 124.395 120.200 0.028 0.000 2.220 35 E HA 0.503 4.852 4.350 -0.001 0.000 0.256 35 E C -1.270 175.340 176.600 0.017 0.000 0.881 35 E CA -0.386 55.954 56.400 -0.099 0.000 0.766 35 E CB 2.328 31.939 29.700 -0.149 0.000 1.187 35 E HN 0.525 nan 8.360 nan 0.000 0.419 36 I N 2.855 123.371 120.570 -0.090 0.000 2.312 36 I HA 0.162 4.332 4.170 -0.001 0.000 0.290 36 I C 0.232 176.309 176.117 -0.066 0.000 1.008 36 I CA -0.333 60.934 61.300 -0.055 0.000 1.226 36 I CB 1.039 38.984 38.000 -0.091 0.000 1.371 36 I HN 0.491 nan 8.210 nan 0.000 0.468 37 E N 5.881 126.086 120.200 0.009 0.000 2.191 37 E HA 0.392 4.741 4.350 -0.001 0.000 0.278 37 E C -0.567 176.020 176.600 -0.022 0.000 0.972 37 E CA -0.588 55.816 56.400 0.006 0.000 0.804 37 E CB 1.445 31.219 29.700 0.123 0.000 1.110 37 E HN 0.654 nan 8.360 nan 0.000 0.394 38 T N 1.262 115.796 114.554 -0.034 0.000 2.927 38 T HA 0.227 4.577 4.350 -0.001 0.000 0.281 38 T C 0.984 175.674 174.700 -0.016 0.000 0.998 38 T CA -0.813 61.268 62.100 -0.032 0.000 1.019 38 T CB 1.402 70.248 68.868 -0.036 0.000 1.061 38 T HN 0.458 nan 8.240 nan 0.000 0.518 39 E N 0.833 121.025 120.200 -0.014 0.000 2.160 39 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 39 E C 1.997 178.594 176.600 -0.004 0.000 0.991 39 E CA 1.637 58.032 56.400 -0.008 0.000 0.810 39 E CB -0.129 29.567 29.700 -0.008 0.000 0.742 39 E HN 0.972 nan 8.360 nan 0.000 0.466 40 E N -0.445 119.753 120.200 -0.004 0.000 2.427 40 E HA -0.008 4.342 4.350 -0.001 0.000 0.196 40 E C 1.235 177.833 176.600 -0.002 0.000 1.028 40 E CA 0.840 57.240 56.400 -0.000 0.000 0.864 40 E CB 0.149 29.852 29.700 0.004 0.000 0.813 40 E HN 0.206 nan 8.360 nan 0.000 0.514 41 G N 1.014 109.810 108.800 -0.007 0.000 2.255 41 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.196 41 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.196 41 G C 0.169 175.058 174.900 -0.019 0.000 0.998 41 G CA -0.042 45.053 45.100 -0.009 0.000 0.656 41 G HN 0.150 nan 8.290 nan 0.000 0.490 42 L N 1.448 122.657 121.223 -0.024 0.000 2.426 42 L HA 0.561 4.901 4.340 -0.001 0.000 0.271 42 L C 0.300 177.126 176.870 -0.073 0.000 1.169 42 L CA -0.481 54.336 54.840 -0.038 0.000 0.836 42 L CB 1.415 43.454 42.059 -0.034 0.000 1.112 42 L HN -0.032 nan 8.230 nan 0.000 0.465 43 V N 1.856 121.705 119.914 -0.108 0.000 2.487 43 V HA 0.551 4.671 4.120 -0.001 0.000 0.298 43 V C 0.441 176.337 176.094 -0.332 0.000 1.028 43 V CA -0.572 61.597 62.300 -0.218 0.000 0.860 43 V CB 1.682 33.339 31.823 -0.276 0.000 0.991 43 V HN 0.879 nan 8.190 nan 0.000 0.427 44 G N 2.897 111.500 108.800 -0.329 0.000 2.371 44 G HA2 0.607 4.567 3.960 -0.001 0.000 0.326 44 G HA3 0.607 4.567 3.960 -0.001 0.000 0.326 44 G C -1.499 173.146 174.900 -0.424 0.000 1.127 44 G CA -0.300 44.627 45.100 -0.287 0.000 0.885 44 G HN 0.483 nan 8.290 nan 0.000 0.477 45 Y N 0.223 120.515 120.300 -0.013 0.000 2.360 45 Y HA 0.641 5.190 4.550 -0.001 0.000 0.337 45 Y C 0.851 176.753 175.900 0.003 0.000 1.039 45 Y CA -0.145 57.953 58.100 -0.004 0.000 1.109 45 Y CB 2.506 40.962 38.460 -0.006 0.000 1.201 45 Y HN 0.760 nan 8.280 nan 0.000 0.458 46 G N 1.426 110.312 108.800 0.142 0.000 2.672 46 G HA2 0.614 4.574 3.960 -0.001 0.000 0.292 46 G HA3 0.614 4.574 3.960 -0.001 0.000 0.292 46 G C -1.975 172.974 174.900 0.082 0.000 1.375 46 G CA -0.816 44.340 45.100 0.092 0.000 0.890 46 G HN 0.517 nan 8.290 nan 0.000 0.476 47 E N -0.737 119.497 120.200 0.056 0.000 2.343 47 E HA 0.581 4.931 4.350 -0.001 0.000 0.278 47 E C -0.847 175.763 176.600 0.018 0.000 0.910 47 E CA -1.021 55.400 56.400 0.035 0.000 0.757 47 E CB 2.038 31.753 29.700 0.025 0.000 1.218 47 E HN 0.813 nan 8.360 nan 0.000 0.435 48 G N 1.534 110.337 108.800 0.005 0.000 2.660 48 G HA2 0.548 4.508 3.960 -0.001 0.000 0.305 48 G HA3 0.548 4.508 3.960 -0.001 0.000 0.305 48 G C -0.442 174.441 174.900 -0.028 0.000 1.329 48 G CA -0.541 44.553 45.100 -0.011 0.000 1.000 48 G HN 0.414 nan 8.290 nan 0.000 0.514 49 G N 4.055 112.832 108.800 -0.040 0.000 2.800 49 G HA2 0.609 4.569 3.960 -0.001 0.000 0.340 49 G HA3 0.609 4.569 3.960 -0.001 0.000 0.340 49 G C -2.319 172.540 174.900 -0.069 0.000 1.089 49 G CA -1.288 43.781 45.100 -0.052 0.000 1.144 49 G HN 0.446 nan 8.290 nan 0.000 0.461 50 P HA 0.231 nan 4.420 nan 0.000 0.276 50 P C 0.254 177.487 177.300 -0.112 0.000 1.235 50 P CA -0.006 63.044 63.100 -0.083 0.000 0.772 50 P CB 2.021 33.678 31.700 -0.071 0.000 0.871 51 G N 3.560 112.287 108.800 -0.121 0.000 2.716 51 G HA2 0.206 4.166 3.960 -0.001 0.000 0.333 51 G HA3 0.206 4.166 3.960 -0.001 0.000 0.333 51 G C 0.873 175.657 174.900 -0.194 0.000 1.168 51 G CA -0.571 44.403 45.100 -0.210 0.000 1.064 51 G HN 0.569 nan 8.290 nan 0.000 0.479 52 I N 2.451 122.874 120.570 -0.245 0.000 2.194 52 I HA -0.202 3.967 4.170 -0.001 0.000 0.246 52 I C 2.127 178.242 176.117 -0.004 0.000 1.093 52 I CA 1.473 62.705 61.300 -0.114 0.000 1.355 52 I CB 0.131 38.069 38.000 -0.104 0.000 1.046 52 I HN 0.663 nan 8.210 nan 0.000 0.413 53 F N -1.252 118.729 119.950 0.051 0.000 2.804 53 F HA 0.159 4.685 4.527 -0.001 0.000 0.303 53 F C 1.542 177.385 175.800 0.073 0.000 1.154 53 F CA -0.283 57.748 58.000 0.052 0.000 1.401 53 F CB -0.289 38.728 39.000 0.029 0.000 1.106 53 F HN -0.085 nan 8.300 nan 0.000 0.568 54 I N 0.926 121.698 120.570 0.336 0.000 3.345 54 I HA -0.035 4.134 4.170 -0.001 0.000 0.258 54 I C 2.354 178.668 176.117 0.329 0.000 1.134 54 I CA 1.583 63.064 61.300 0.302 0.000 1.457 54 I CB -0.754 37.354 38.000 0.180 0.000 1.425 54 I HN 0.279 nan 8.210 nan 0.000 0.461 55 T N -2.578 112.127 114.554 0.252 0.000 2.971 55 T HA 0.323 4.673 4.350 -0.001 0.000 0.252 55 T C 1.524 176.451 174.700 0.378 0.000 1.022 55 T CA 0.779 63.129 62.100 0.416 0.000 0.980 55 T CB 0.831 69.868 68.868 0.282 0.000 1.044 55 T HN 0.463 nan 8.240 nan 0.000 0.501 56 G N 1.264 110.194 108.800 0.217 0.000 2.176 56 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.253 56 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.253 56 G C -0.174 174.800 174.900 0.124 0.000 0.979 56 G CA 0.099 45.299 45.100 0.167 0.000 0.641 56 G HN 0.665 nan 8.290 nan 0.000 0.530 57 E N 1.292 121.555 120.200 0.104 0.000 2.383 57 E HA 0.491 4.841 4.350 -0.001 0.000 0.264 57 E C 0.825 177.419 176.600 -0.010 0.000 1.050 57 E CA 0.625 57.045 56.400 0.033 0.000 0.896 57 E CB 0.715 30.402 29.700 -0.022 0.000 0.982 57 E HN 0.459 nan 8.360 nan 0.000 0.424 58 T N -0.591 113.951 114.554 -0.019 0.000 2.930 58 T HA 0.242 4.592 4.350 -0.001 0.000 0.290 58 T C 0.570 175.245 174.700 -0.042 0.000 1.052 58 T CA -0.916 61.165 62.100 -0.032 0.000 1.017 58 T CB 1.102 69.958 68.868 -0.019 0.000 1.137 58 T HN 0.300 nan 8.240 nan 0.000 0.511 59 L N 1.504 122.702 121.223 -0.042 0.000 2.056 59 L HA 0.217 4.557 4.340 -0.001 0.000 0.207 59 L C 2.724 179.570 176.870 -0.041 0.000 1.078 59 L CA 2.380 57.195 54.840 -0.042 0.000 0.749 59 L CB -1.449 40.588 42.059 -0.036 0.000 0.901 59 L HN 0.943 nan 8.230 nan 0.000 0.433 60 A N -0.552 122.247 122.820 -0.035 0.000 1.877 60 A HA -0.078 4.242 4.320 -0.001 0.000 0.216 60 A C 2.332 179.888 177.584 -0.047 0.000 1.186 60 A CA 1.598 53.614 52.037 -0.035 0.000 0.620 60 A CB -1.567 17.417 19.000 -0.026 0.000 0.822 60 A HN 0.513 nan 8.150 nan 0.000 0.443 61 G N -1.410 107.363 108.800 -0.045 0.000 2.408 61 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.217 61 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.217 61 G C 1.544 176.390 174.900 -0.091 0.000 1.150 61 G CA 1.584 46.650 45.100 -0.057 0.000 0.776 61 G HN 0.431 nan 8.290 nan 0.000 0.542 62 T N 1.333 115.837 114.554 -0.084 0.000 2.821 62 T HA -0.004 4.346 4.350 -0.001 0.000 0.267 62 T C 2.426 177.057 174.700 -0.115 0.000 1.046 62 T CA 0.743 62.781 62.100 -0.103 0.000 1.139 62 T CB -0.159 68.665 68.868 -0.074 0.000 0.871 62 T HN 0.144 nan 8.240 nan 0.000 0.454 63 L N 0.664 121.836 121.223 -0.085 0.000 2.046 63 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 63 L C 2.792 179.599 176.870 -0.106 0.000 1.077 63 L CA 1.450 56.244 54.840 -0.078 0.000 0.747 63 L CB -0.460 41.569 42.059 -0.051 0.000 0.896 63 L HN 0.320 nan 8.230 nan 0.000 0.432 64 E N -0.386 119.748 120.200 -0.110 0.000 2.110 64 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 64 E C 1.964 178.441 176.600 -0.205 0.000 0.988 64 E CA 1.695 58.021 56.400 -0.123 0.000 0.804 64 E CB 0.133 29.774 29.700 -0.097 0.000 0.745 64 E HN 0.396 nan 8.360 nan 0.000 0.458 65 T N 1.125 115.508 114.554 -0.285 0.000 2.777 65 T HA -0.084 4.266 4.350 -0.001 0.000 0.266 65 T C 1.885 176.123 174.700 -0.771 0.000 1.040 65 T CA 1.084 62.851 62.100 -0.555 0.000 1.141 65 T CB -0.139 68.386 68.868 -0.570 0.000 0.868 65 T HN 0.180 nan 8.240 nan 0.000 0.444 66 I N 1.018 121.328 120.570 -0.434 0.000 2.208 66 I HA -0.159 4.011 4.170 -0.001 0.000 0.245 66 I C 2.881 178.924 176.117 -0.124 0.000 1.097 66 I CA 1.212 62.385 61.300 -0.212 0.000 1.363 66 I CB -0.319 37.640 38.000 -0.067 0.000 1.051 66 I HN 0.239 nan 8.210 nan 0.000 0.413 67 E N 1.294 121.413 120.200 -0.135 0.000 2.077 67 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 67 E C 2.321 178.879 176.600 -0.070 0.000 0.989 67 E CA 1.358 57.709 56.400 -0.083 0.000 0.800 67 E CB -0.091 29.562 29.700 -0.079 0.000 0.746 67 E HN 0.488 nan 8.360 nan 0.000 0.452 68 L N -0.054 121.092 121.223 -0.128 0.000 2.046 68 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 68 L C 2.592 179.508 176.870 0.078 0.000 1.077 68 L CA 0.929 55.729 54.840 -0.067 0.000 0.747 68 L CB -0.516 41.463 42.059 -0.133 0.000 0.896 68 L HN 0.097 nan 8.230 nan 0.000 0.432 69 F N 0.491 120.411 119.950 -0.051 0.000 2.102 69 F HA -0.091 4.435 4.527 -0.001 0.000 0.298 69 F C 2.566 178.324 175.800 -0.071 0.000 1.105 69 F CA 0.961 58.923 58.000 -0.064 0.000 1.239 69 F CB -1.753 37.202 39.000 -0.076 0.000 0.991 69 F HN 0.020 nan 8.300 nan 0.000 0.474 70 G N 0.078 108.958 108.800 0.133 0.000 2.491 70 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.218 70 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.218 70 G C 1.413 176.309 174.900 -0.006 0.000 1.180 70 G CA 0.985 46.101 45.100 0.027 0.000 0.774 70 G HN 0.541 nan 8.290 nan 0.000 0.562 71 Q N -0.186 119.612 119.800 -0.003 0.000 2.488 71 Q HA 0.450 4.789 4.340 -0.001 0.000 0.211 71 Q C 2.076 178.073 176.000 -0.005 0.000 0.967 71 Q CA 1.017 56.810 55.803 -0.016 0.000 0.926 71 Q CB -0.021 28.705 28.738 -0.020 0.000 0.992 71 Q HN 0.393 nan 8.270 nan 0.000 0.506 72 A N 1.526 124.355 122.820 0.016 0.000 2.169 72 A HA 0.185 4.505 4.320 -0.001 0.000 0.210 72 A C 1.771 179.343 177.584 -0.019 0.000 1.168 72 A CA 0.110 52.152 52.037 0.009 0.000 0.813 72 A CB -0.145 18.879 19.000 0.040 0.000 0.861 72 A HN 0.576 nan 8.150 nan 0.000 0.481 73 I N -3.222 117.329 120.570 -0.031 0.000 3.976 73 I HA 0.347 4.516 4.170 -0.001 0.000 0.337 73 I C -0.547 175.537 176.117 -0.055 0.000 1.359 73 I CA -0.614 60.651 61.300 -0.057 0.000 1.098 73 I CB 0.080 38.029 38.000 -0.086 0.000 1.027 73 I HN -0.164 nan 8.210 nan 0.000 0.394 74 I N 3.722 124.264 120.570 -0.046 0.000 2.668 74 I HA 0.114 4.284 4.170 -0.001 0.000 0.285 74 I C 1.554 177.646 176.117 -0.041 0.000 1.168 74 I CA 1.485 62.757 61.300 -0.048 0.000 1.424 74 I CB -0.186 37.787 38.000 -0.044 0.000 1.377 74 I HN 0.642 nan 8.210 nan 0.000 0.560 75 G N 5.582 114.358 108.800 -0.040 0.000 2.217 75 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.246 75 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.246 75 G C 0.330 175.212 174.900 -0.031 0.000 0.990 75 G CA -0.326 44.755 45.100 -0.031 0.000 0.627 75 G HN 0.464 nan 8.290 nan 0.000 0.522 76 L N 0.733 121.930 121.223 -0.042 0.000 2.453 76 L HA 0.374 4.713 4.340 -0.001 0.000 0.261 76 L C 0.682 177.528 176.870 -0.041 0.000 1.179 76 L CA -0.852 53.962 54.840 -0.044 0.000 0.813 76 L CB 0.600 42.621 42.059 -0.063 0.000 1.110 76 L HN 0.184 nan 8.230 nan 0.000 0.466 77 N N 1.903 120.589 118.700 -0.024 0.000 2.444 77 N HA 0.160 4.899 4.740 -0.001 0.000 0.271 77 N C -1.966 173.518 175.510 -0.042 0.000 1.069 77 N CA -1.734 51.318 53.050 0.003 0.000 0.965 77 N CB 1.818 40.341 38.487 0.060 0.000 1.092 77 N HN 0.220 nan 8.380 nan 0.000 0.476 78 P HA -0.049 nan 4.420 nan 0.000 0.219 78 P C 0.763 177.873 177.300 -0.317 0.000 1.146 78 P CA 1.081 64.033 63.100 -0.246 0.000 0.808 78 P CB 0.044 31.546 31.700 -0.330 0.000 0.779 79 F N -1.250 118.619 119.950 -0.135 0.000 2.502 79 F HA -0.022 4.504 4.527 -0.001 0.000 0.298 79 F C 1.412 177.133 175.800 -0.132 0.000 1.111 79 F CA 0.746 58.664 58.000 -0.138 0.000 1.445 79 F CB -0.808 38.139 39.000 -0.088 0.000 1.081 79 F HN -0.114 nan 8.300 nan 0.000 0.558 80 N N 1.294 120.012 118.700 0.030 0.000 3.243 80 N HA -0.030 4.710 4.740 -0.001 0.000 0.310 80 N C 1.374 176.827 175.510 -0.094 0.000 1.313 80 N CA 0.113 53.154 53.050 -0.016 0.000 1.204 80 N CB -0.488 37.988 38.487 -0.019 0.000 1.483 80 N HN 0.168 nan 8.380 nan 0.000 0.553 81 I N 0.508 120.997 120.570 -0.134 0.000 2.454 81 I HA -0.155 4.014 4.170 -0.001 0.000 0.254 81 I C 1.835 177.808 176.117 -0.240 0.000 1.156 81 I CA 1.276 62.447 61.300 -0.214 0.000 1.433 81 I CB 0.157 37.997 38.000 -0.268 0.000 1.082 81 I HN 0.276 nan 8.210 nan 0.000 0.432 82 E N 0.478 120.585 120.200 -0.154 0.000 2.051 82 E HA -0.284 4.065 4.350 -0.001 0.000 0.192 82 E C 2.159 178.715 176.600 -0.074 0.000 0.991 82 E CA 1.291 57.628 56.400 -0.105 0.000 0.799 82 E CB -0.296 29.410 29.700 0.009 0.000 0.748 82 E HN 0.523 nan 8.360 nan 0.000 0.449 83 K N 0.730 121.090 120.400 -0.067 0.000 2.103 83 K HA -0.052 4.268 4.320 -0.001 0.000 0.204 83 K C 2.278 178.815 176.600 -0.106 0.000 1.052 83 K CA 0.550 56.798 56.287 -0.064 0.000 0.945 83 K CB -0.054 32.414 32.500 -0.052 0.000 0.722 83 K HN 0.014 nan 8.250 nan 0.000 0.443 84 I N 0.606 121.083 120.570 -0.154 0.000 2.208 84 I HA -0.312 3.857 4.170 -0.001 0.000 0.245 84 I C 2.299 178.220 176.117 -0.327 0.000 1.097 84 I CA 1.221 62.376 61.300 -0.242 0.000 1.363 84 I CB -0.367 37.465 38.000 -0.281 0.000 1.051 84 I HN 0.336 nan 8.210 nan 0.000 0.413 85 H N 0.071 118.991 119.070 -0.250 0.000 2.428 85 H HA -0.145 4.411 4.556 -0.001 0.000 0.296 85 H C 2.097 177.331 175.328 -0.156 0.000 1.062 85 H CA 1.404 57.320 56.048 -0.220 0.000 1.350 85 H CB 0.055 29.691 29.762 -0.210 0.000 1.403 85 H HN 0.460 nan 8.280 nan 0.000 0.533 86 E N 0.827 121.015 120.200 -0.020 0.000 2.051 86 E HA -0.121 4.228 4.350 -0.001 0.000 0.192 86 E C 2.285 178.853 176.600 -0.053 0.000 0.991 86 E CA 1.105 57.496 56.400 -0.015 0.000 0.799 86 E CB 0.172 29.865 29.700 -0.011 0.000 0.748 86 E HN 0.079 nan 8.360 nan 0.000 0.449 87 V N 1.265 121.120 119.914 -0.098 0.000 2.255 87 V HA -0.316 3.803 4.120 -0.001 0.000 0.247 87 V C 2.524 178.529 176.094 -0.148 0.000 1.051 87 V CA 2.191 64.428 62.300 -0.104 0.000 1.018 87 V CB -0.455 31.296 31.823 -0.120 0.000 0.641 87 V HN 0.403 nan 8.190 nan 0.000 0.445 88 M N -0.536 118.860 119.600 -0.340 0.000 2.159 88 M HA -0.176 4.303 4.480 -0.001 0.000 0.263 88 M C 1.905 178.095 176.300 -0.184 0.000 1.063 88 M CA 1.728 56.662 55.300 -0.609 0.000 1.110 88 M CB -0.680 31.189 32.600 -1.219 0.000 1.374 88 M HN 0.315 nan 8.290 nan 0.000 0.411 89 D N 0.445 120.793 120.400 -0.086 0.000 2.178 89 D HA -0.125 4.514 4.640 -0.001 0.000 0.202 89 D C 1.858 178.194 176.300 0.060 0.000 0.974 89 D CA 1.120 55.139 54.000 0.033 0.000 0.841 89 D CB -0.207 40.626 40.800 0.054 0.000 0.953 89 D HN 0.352 nan 8.370 nan 0.000 0.478 90 K N 0.365 120.787 120.400 0.036 0.000 2.155 90 K HA -0.015 4.305 4.320 -0.001 0.000 0.203 90 K C 2.094 178.741 176.600 0.078 0.000 1.052 90 K CA 0.511 56.828 56.287 0.049 0.000 0.948 90 K CB 0.036 32.553 32.500 0.028 0.000 0.728 90 K HN 0.055 nan 8.250 nan 0.000 0.448 91 I N 0.005 120.643 120.570 0.112 0.000 2.233 91 I HA -0.134 4.036 4.170 -0.001 0.000 0.243 91 I C 1.050 177.275 176.117 0.181 0.000 1.093 91 I CA 0.557 61.959 61.300 0.169 0.000 1.380 91 I CB 0.165 38.343 38.000 0.298 0.000 1.067 91 I HN 0.042 nan 8.210 nan 0.000 0.413 92 S N -0.558 115.288 115.700 0.244 0.000 2.532 92 S HA 0.601 5.071 4.470 -0.001 0.000 0.299 92 S C 0.469 175.184 174.600 0.192 0.000 1.105 92 S CA -0.389 57.936 58.200 0.208 0.000 1.018 92 S CB 1.818 65.169 63.200 0.252 0.000 1.021 92 S HN 0.204 nan 8.310 nan 0.000 0.483 93 A N 3.607 126.533 122.820 0.176 0.000 2.119 93 A HA 0.373 4.693 4.320 -0.001 0.000 0.216 93 A C 0.220 177.991 177.584 0.311 0.000 1.152 93 A CA 0.538 52.690 52.037 0.192 0.000 0.708 93 A CB -0.233 18.856 19.000 0.148 0.000 0.805 93 A HN 1.000 nan 8.150 nan 0.000 0.460 94 F N -1.654 118.362 119.950 0.111 0.000 3.055 94 F HA 0.500 5.027 4.527 -0.001 0.000 0.358 94 F C -0.647 175.228 175.800 0.126 0.000 1.262 94 F CA -0.323 57.750 58.000 0.121 0.000 1.172 94 F CB 0.855 39.916 39.000 0.103 0.000 1.503 94 F HN 0.123 nan 8.300 nan 0.000 0.621 95 A N 7.486 130.072 122.820 -0.389 0.000 3.208 95 A HA 0.398 4.717 4.320 -0.001 0.000 0.252 95 A C -2.505 174.936 177.584 -0.238 0.000 1.225 95 A CA -0.583 51.260 52.037 -0.325 0.000 0.980 95 A CB -0.009 18.956 19.000 -0.058 0.000 1.414 95 A HN 0.370 nan 8.150 nan 0.000 0.721 96 P HA -0.182 nan 4.420 nan 0.000 0.218 96 P C 1.533 178.779 177.300 -0.091 0.000 1.148 96 P CA 1.898 64.886 63.100 -0.186 0.000 0.822 96 P CB 0.271 31.843 31.700 -0.213 0.000 0.784 97 A N 0.581 123.329 122.820 -0.119 0.000 1.897 97 A HA 0.036 4.355 4.320 -0.001 0.000 0.215 97 A C 2.529 180.109 177.584 -0.007 0.000 1.181 97 A CA 1.916 53.916 52.037 -0.062 0.000 0.620 97 A CB -1.470 17.483 19.000 -0.078 0.000 0.821 97 A HN 0.226 nan 8.150 nan 0.000 0.443 98 A N 0.038 122.863 122.820 0.008 0.000 1.877 98 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 98 A C 2.111 179.856 177.584 0.269 0.000 1.186 98 A CA 1.783 53.874 52.037 0.089 0.000 0.620 98 A CB -0.428 18.552 19.000 -0.033 0.000 0.822 98 A HN 0.531 nan 8.150 nan 0.000 0.443 99 K N -0.232 120.338 120.400 0.283 0.000 2.057 99 K HA -0.032 4.287 4.320 -0.001 0.000 0.207 99 K C 2.315 178.948 176.600 0.055 0.000 1.049 99 K CA 1.058 57.412 56.287 0.111 0.000 0.931 99 K CB -0.340 32.195 32.500 0.058 0.000 0.714 99 K HN 0.429 nan 8.250 nan 0.000 0.440 100 A N 1.779 124.644 122.820 0.075 0.000 1.908 100 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 100 A C 2.423 180.043 177.584 0.061 0.000 1.181 100 A CA 1.953 54.033 52.037 0.072 0.000 0.627 100 A CB -0.809 18.213 19.000 0.036 0.000 0.818 100 A HN 0.338 nan 8.150 nan 0.000 0.445 101 A N -0.009 122.844 122.820 0.055 0.000 1.892 101 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 101 A C 2.054 179.664 177.584 0.044 0.000 1.188 101 A CA 1.829 53.897 52.037 0.051 0.000 0.631 101 A CB -0.525 18.505 19.000 0.050 0.000 0.822 101 A HN 0.429 nan 8.150 nan 0.000 0.447 102 I N 0.282 120.874 120.570 0.037 0.000 2.202 102 I HA -0.176 3.994 4.170 -0.001 0.000 0.242 102 I C 2.338 178.423 176.117 -0.053 0.000 1.091 102 I CA 1.774 63.061 61.300 -0.022 0.000 1.368 102 I CB -1.347 36.607 38.000 -0.077 0.000 1.058 102 I HN 0.494 nan 8.210 nan 0.000 0.410 103 D N 1.476 121.853 120.400 -0.038 0.000 2.092 103 D HA -0.210 4.429 4.640 -0.001 0.000 0.193 103 D C 2.288 178.708 176.300 0.200 0.000 0.994 103 D CA 1.567 55.615 54.000 0.079 0.000 0.828 103 D CB -0.022 40.919 40.800 0.235 0.000 0.963 103 D HN 0.313 nan 8.370 nan 0.000 0.450 104 I N 1.280 121.942 120.570 0.153 0.000 2.208 104 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 104 I C 2.800 178.982 176.117 0.108 0.000 1.097 104 I CA 1.251 62.638 61.300 0.146 0.000 1.363 104 I CB -0.337 37.715 38.000 0.086 0.000 1.051 104 I HN 0.027 nan 8.210 nan 0.000 0.413 105 A N -0.192 122.656 122.820 0.048 0.000 1.940 105 A HA -0.243 4.076 4.320 -0.001 0.000 0.219 105 A C 2.446 179.994 177.584 -0.060 0.000 1.176 105 A CA 1.926 53.958 52.037 -0.009 0.000 0.631 105 A CB -1.237 17.740 19.000 -0.038 0.000 0.814 105 A HN 0.558 nan 8.150 nan 0.000 0.446 106 C N -2.344 116.906 119.300 -0.083 0.000 2.429 106 C HA -0.087 4.373 4.460 -0.001 0.000 0.277 106 C C 2.484 177.317 174.990 -0.262 0.000 1.262 106 C CA 0.924 59.818 59.018 -0.207 0.000 1.733 106 C CB -1.646 25.933 27.740 -0.269 0.000 2.010 106 C HN 0.712 nan 8.230 nan 0.000 0.483 107 Y N 0.840 121.066 120.300 -0.124 0.000 2.293 107 Y HA -0.170 4.380 4.550 -0.001 0.000 0.291 107 Y C 2.288 178.103 175.900 -0.143 0.000 1.137 107 Y CA 1.929 59.956 58.100 -0.122 0.000 1.202 107 Y CB -0.411 38.018 38.460 -0.051 0.000 0.990 107 Y HN 0.325 nan 8.280 nan 0.000 0.537 108 D N 0.166 120.581 120.400 0.025 0.000 2.117 108 D HA -0.172 4.467 4.640 -0.001 0.000 0.197 108 D C 2.027 178.278 176.300 -0.081 0.000 0.987 108 D CA 1.270 55.258 54.000 -0.020 0.000 0.829 108 D CB -0.262 40.551 40.800 0.020 0.000 0.961 108 D HN 0.284 nan 8.370 nan 0.000 0.460 109 L N -0.377 120.759 121.223 -0.145 0.000 2.083 109 L HA -0.139 4.201 4.340 -0.001 0.000 0.209 109 L C 2.724 179.421 176.870 -0.289 0.000 1.083 109 L CA 0.768 55.490 54.840 -0.198 0.000 0.752 109 L CB -0.310 41.608 42.059 -0.234 0.000 0.899 109 L HN 0.151 nan 8.230 nan 0.000 0.433 110 M N -0.785 118.546 119.600 -0.448 0.000 2.086 110 M HA -0.157 4.323 4.480 -0.001 0.000 0.261 110 M C 2.347 178.569 176.300 -0.130 0.000 1.067 110 M CA 2.020 56.936 55.300 -0.639 0.000 1.116 110 M CB -0.973 31.252 32.600 -0.626 0.000 1.348 110 M HN 0.362 nan 8.290 nan 0.000 0.407 111 G N -0.245 108.510 108.800 -0.075 0.000 2.446 111 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.217 111 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.217 111 G C 1.386 176.280 174.900 -0.010 0.000 1.168 111 G CA 0.695 45.781 45.100 -0.025 0.000 0.771 111 G HN 0.497 nan 8.290 nan 0.000 0.551 112 Q N -0.217 119.566 119.800 -0.027 0.000 2.050 112 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 112 Q C 2.538 178.552 176.000 0.024 0.000 0.980 112 Q CA 1.554 57.354 55.803 -0.005 0.000 0.840 112 Q CB -0.151 28.577 28.738 -0.016 0.000 0.898 112 Q HN 0.358 nan 8.270 nan 0.000 0.424 113 K N 0.966 121.391 120.400 0.042 0.000 2.057 113 K HA -0.097 4.222 4.320 -0.001 0.000 0.207 113 K C 1.665 178.350 176.600 0.141 0.000 1.049 113 K CA 1.513 57.870 56.287 0.118 0.000 0.931 113 K CB -0.363 32.279 32.500 0.236 0.000 0.714 113 K HN 0.179 nan 8.250 nan 0.000 0.440 114 A N 0.060 122.985 122.820 0.175 0.000 2.167 114 A HA 0.004 4.323 4.320 -0.001 0.000 0.214 114 A C -0.002 177.617 177.584 0.057 0.000 1.151 114 A CA 0.797 52.908 52.037 0.124 0.000 0.735 114 A CB -0.297 18.797 19.000 0.157 0.000 0.802 114 A HN 0.503 nan 8.150 nan 0.000 0.467 115 Q N -1.563 118.262 119.800 0.043 0.000 2.464 115 Q HA -0.148 4.191 4.340 -0.001 0.000 0.304 115 Q C -1.209 174.792 176.000 0.002 0.000 1.401 115 Q CA 0.649 56.463 55.803 0.019 0.000 0.806 115 Q CB -1.770 26.980 28.738 0.019 0.000 1.134 115 Q HN 0.642 nan 8.270 nan 0.000 0.411 116 L N -0.875 120.340 121.223 -0.013 0.000 2.434 116 L HA 0.594 4.934 4.340 -0.001 0.000 0.260 116 L C -2.413 174.390 176.870 -0.112 0.000 0.983 116 L CA -2.351 52.455 54.840 -0.057 0.000 0.820 116 L CB 2.208 44.239 42.059 -0.047 0.000 1.361 116 L HN -0.164 nan 8.230 nan 0.000 0.410 117 P HA 0.031 nan 4.420 nan 0.000 0.268 117 P C 0.446 177.553 177.300 -0.322 0.000 1.205 117 P CA -0.361 62.583 63.100 -0.259 0.000 0.771 117 P CB 0.761 32.189 31.700 -0.454 0.000 0.858 118 L N 4.731 125.772 121.223 -0.304 0.000 2.081 118 L HA -0.220 4.119 4.340 -0.001 0.000 0.212 118 L C 2.007 178.890 176.870 0.023 0.000 1.080 118 L CA 1.982 56.696 54.840 -0.209 0.000 0.754 118 L CB -1.670 40.122 42.059 -0.445 0.000 0.893 118 L HN 0.470 nan 8.230 nan 0.000 0.433 119 Y N -1.878 118.640 120.300 0.364 0.000 2.403 119 Y HA -0.146 4.403 4.550 -0.001 0.000 0.291 119 Y C 2.097 178.087 175.900 0.149 0.000 1.143 119 Y CA 1.043 59.296 58.100 0.255 0.000 1.257 119 Y CB -1.196 37.395 38.460 0.217 0.000 0.984 119 Y HN 0.262 nan 8.280 nan 0.000 0.550 120 Q N 0.717 120.389 119.800 -0.214 0.000 2.245 120 Q HA 0.055 4.395 4.340 -0.001 0.000 0.201 120 Q C 2.183 178.206 176.000 0.038 0.000 0.955 120 Q CA 1.049 56.814 55.803 -0.064 0.000 0.870 120 Q CB -0.093 28.527 28.738 -0.197 0.000 0.945 120 Q HN 0.622 nan 8.270 nan 0.000 0.461 121 L N -0.119 121.128 121.223 0.039 0.000 2.418 121 L HA 0.019 4.359 4.340 -0.001 0.000 0.218 121 L C 1.581 178.527 176.870 0.127 0.000 1.125 121 L CA 0.345 55.244 54.840 0.098 0.000 0.835 121 L CB 0.029 42.166 42.059 0.131 0.000 0.953 121 L HN 0.093 nan 8.230 nan 0.000 0.454 122 L N -1.038 120.258 121.223 0.122 0.000 2.700 122 L HA 0.330 4.670 4.340 -0.001 0.000 0.234 122 L C 1.255 178.188 176.870 0.106 0.000 1.156 122 L CA 0.486 55.389 54.840 0.104 0.000 0.946 122 L CB 0.259 42.358 42.059 0.066 0.000 1.216 122 L HN 0.338 nan 8.230 nan 0.000 0.493 123 G N -1.284 107.593 108.800 0.128 0.000 3.006 123 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.195 123 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.195 123 G C 0.940 175.949 174.900 0.183 0.000 1.034 123 G CA -0.170 45.008 45.100 0.130 0.000 0.807 123 G HN 0.299 nan 8.290 nan 0.000 0.469 124 G N -0.280 108.661 108.800 0.235 0.000 2.233 124 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.270 124 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.270 124 G C 0.915 175.959 174.900 0.241 0.000 1.011 124 G CA 1.379 46.649 45.100 0.284 0.000 0.762 124 G HN 1.379 nan 8.290 nan 0.000 0.511 125 Y N 0.512 120.860 120.300 0.081 0.000 2.224 125 Y HA 0.202 4.751 4.550 -0.001 0.000 0.289 125 Y C 1.379 177.276 175.900 -0.005 0.000 1.146 125 Y CA 1.973 60.093 58.100 0.033 0.000 1.182 125 Y CB 0.373 38.845 38.460 0.019 0.000 0.983 125 Y HN 0.383 nan 8.280 nan 0.000 0.524 126 D N -2.375 118.024 120.400 -0.000 0.000 2.643 126 D HA 0.128 4.768 4.640 -0.001 0.000 0.283 126 D C -0.921 175.144 176.300 -0.391 0.000 1.242 126 D CA -0.291 53.604 54.000 -0.174 0.000 0.863 126 D CB 0.724 41.453 40.800 -0.118 0.000 1.382 126 D HN 0.129 nan 8.370 nan 0.000 0.444 127 N N -0.008 118.384 118.700 -0.513 0.000 2.238 127 N HA 0.113 4.853 4.740 -0.001 0.000 0.235 127 N C -0.575 174.617 175.510 -0.530 0.000 1.209 127 N CA -0.185 52.291 53.050 -0.955 0.000 0.879 127 N CB 0.402 38.422 38.487 -0.779 0.000 1.136 127 N HN 0.526 nan 8.380 nan 0.000 0.517 128 Q N -1.960 117.644 119.800 -0.327 0.000 2.630 128 Q HA 0.673 5.013 4.340 -0.001 0.000 0.295 128 Q C -1.923 173.999 176.000 -0.129 0.000 0.944 128 Q CA -1.167 54.516 55.803 -0.200 0.000 0.766 128 Q CB 2.043 30.694 28.738 -0.145 0.000 1.471 128 Q HN -0.095 nan 8.270 nan 0.000 0.416 129 V N 1.040 120.903 119.914 -0.084 0.000 3.012 129 V HA 0.619 4.738 4.120 -0.001 0.000 0.307 129 V C -1.757 174.329 176.094 -0.012 0.000 1.166 129 V CA -0.774 61.503 62.300 -0.039 0.000 0.974 129 V CB 2.149 33.953 31.823 -0.031 0.000 1.040 129 V HN 0.833 nan 8.190 nan 0.000 0.428 130 I N 4.999 125.573 120.570 0.007 0.000 2.321 130 I HA 0.430 4.599 4.170 -0.001 0.000 0.291 130 I C 0.323 176.483 176.117 0.072 0.000 0.998 130 I CA -0.086 61.230 61.300 0.026 0.000 1.227 130 I CB 1.805 39.814 38.000 0.014 0.000 1.368 130 I HN 0.735 nan 8.210 nan 0.000 0.466 131 T N 3.759 118.392 114.554 0.132 0.000 2.952 131 T HA 0.360 4.709 4.350 -0.001 0.000 0.286 131 T C -0.389 174.491 174.700 0.301 0.000 1.024 131 T CA -0.678 61.534 62.100 0.187 0.000 1.029 131 T CB 1.217 70.212 68.868 0.212 0.000 1.094 131 T HN 0.697 nan 8.240 nan 0.000 0.515 132 D N 1.535 122.076 120.400 0.235 0.000 2.511 132 D HA 0.510 5.150 4.640 -0.001 0.000 0.276 132 D C -0.419 175.980 176.300 0.166 0.000 1.220 132 D CA -0.598 53.542 54.000 0.234 0.000 1.077 132 D CB 0.504 41.371 40.800 0.113 0.000 1.126 132 D HN 0.569 nan 8.370 nan 0.000 0.583 133 I N -1.412 119.113 120.570 -0.075 0.000 2.656 133 I HA 0.305 4.474 4.170 -0.001 0.000 0.292 133 I C -1.201 174.836 176.117 -0.134 0.000 1.144 133 I CA -0.480 60.673 61.300 -0.245 0.000 1.038 133 I CB 2.067 39.517 38.000 -0.916 0.000 1.244 133 I HN 0.342 nan 8.210 nan 0.000 0.420 134 T N 7.495 122.005 114.554 -0.073 0.000 2.882 134 T HA 0.511 4.861 4.350 -0.001 0.000 0.287 134 T C -0.315 174.427 174.700 0.071 0.000 0.992 134 T CA -0.361 61.752 62.100 0.022 0.000 1.076 134 T CB 0.921 69.846 68.868 0.095 0.000 0.961 134 T HN 0.315 nan 8.240 nan 0.000 0.490 135 L N 2.727 124.013 121.223 0.104 0.000 2.287 135 L HA 0.534 4.874 4.340 -0.001 0.000 0.287 135 L C 1.147 178.116 176.870 0.165 0.000 1.022 135 L CA -0.973 53.934 54.840 0.112 0.000 0.814 135 L CB 1.109 43.191 42.059 0.039 0.000 1.217 135 L HN 0.735 nan 8.230 nan 0.000 0.420 136 G N 3.342 112.286 108.800 0.239 0.000 2.569 136 G HA2 0.364 4.323 3.960 -0.001 0.000 0.249 136 G HA3 0.364 4.323 3.960 -0.001 0.000 0.249 136 G C 0.100 174.959 174.900 -0.069 0.000 1.216 136 G CA -0.668 44.435 45.100 0.004 0.000 0.845 136 G HN 0.526 nan 8.290 nan 0.000 0.568 137 I N 1.527 121.998 120.570 -0.166 0.000 2.742 137 I HA 0.043 4.213 4.170 -0.001 0.000 0.287 137 I C 0.341 176.419 176.117 -0.066 0.000 1.186 137 I CA 0.825 62.059 61.300 -0.109 0.000 1.417 137 I CB 0.198 38.114 38.000 -0.139 0.000 1.377 137 I HN 0.405 nan 8.210 nan 0.000 0.556 138 D N 4.802 125.181 120.400 -0.036 0.000 2.838 138 D HA 0.189 4.829 4.640 -0.001 0.000 0.334 138 D C -0.852 175.439 176.300 -0.015 0.000 1.315 138 D CA -0.521 53.467 54.000 -0.021 0.000 0.917 138 D CB 1.553 42.349 40.800 -0.008 0.000 1.435 138 D HN 0.249 nan 8.370 nan 0.000 0.517 139 E N 0.833 121.027 120.200 -0.010 0.000 2.392 139 E HA 0.151 4.500 4.350 -0.001 0.000 0.264 139 E C -1.620 174.975 176.600 -0.008 0.000 1.024 139 E CA -1.196 55.199 56.400 -0.008 0.000 0.903 139 E CB 0.815 30.511 29.700 -0.006 0.000 0.963 139 E HN 0.158 nan 8.360 nan 0.000 0.432 140 P HA -0.251 nan 4.420 nan 0.000 0.217 140 P C 0.875 178.170 177.300 -0.009 0.000 1.162 140 P CA 2.088 65.181 63.100 -0.012 0.000 0.901 140 P CB 0.125 31.815 31.700 -0.016 0.000 0.793 141 N N -1.150 117.547 118.700 -0.006 0.000 2.166 141 N HA -0.123 4.617 4.740 -0.001 0.000 0.186 141 N C 1.330 176.840 175.510 -0.001 0.000 1.019 141 N CA 1.338 54.387 53.050 -0.002 0.000 0.856 141 N CB -1.530 36.957 38.487 -0.001 0.000 0.993 141 N HN 0.008 nan 8.380 nan 0.000 0.426 142 V N 0.743 120.657 119.914 -0.001 0.000 2.323 142 V HA -0.129 3.991 4.120 -0.001 0.000 0.244 142 V C 2.444 178.540 176.094 0.002 0.000 1.041 142 V CA 1.636 63.938 62.300 0.002 0.000 1.025 142 V CB -0.617 31.208 31.823 0.003 0.000 0.656 142 V HN 0.332 nan 8.190 nan 0.000 0.451 143 M N 0.023 119.624 119.600 0.000 0.000 2.149 143 M HA -0.181 4.299 4.480 -0.001 0.000 0.261 143 M C 2.382 178.681 176.300 -0.001 0.000 1.064 143 M CA 2.125 57.425 55.300 0.001 0.000 1.102 143 M CB -0.614 31.984 32.600 -0.002 0.000 1.369 143 M HN 0.427 nan 8.290 nan 0.000 0.408 144 A N -0.159 122.658 122.820 -0.004 0.000 1.902 144 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 144 A C 2.012 179.596 177.584 -0.001 0.000 1.181 144 A CA 1.901 53.935 52.037 -0.005 0.000 0.623 144 A CB -0.827 18.169 19.000 -0.005 0.000 0.818 144 A HN 0.596 nan 8.150 nan 0.000 0.443 145 Q N -0.569 119.231 119.800 0.001 0.000 2.050 145 Q HA -0.198 4.142 4.340 -0.001 0.000 0.202 145 Q C 1.784 177.786 176.000 0.004 0.000 0.980 145 Q CA 1.572 57.377 55.803 0.003 0.000 0.840 145 Q CB -0.078 28.663 28.738 0.004 0.000 0.898 145 Q HN 0.408 nan 8.270 nan 0.000 0.424 146 K N 0.151 120.553 120.400 0.003 0.000 2.147 146 K HA -0.091 4.229 4.320 -0.001 0.000 0.205 146 K C 1.929 178.527 176.600 -0.004 0.000 1.049 146 K CA 1.037 57.325 56.287 0.001 0.000 0.936 146 K CB -0.346 32.157 32.500 0.005 0.000 0.722 146 K HN 0.325 nan 8.250 nan 0.000 0.446 147 A N 1.029 123.847 122.820 -0.003 0.000 1.877 147 A HA -0.117 4.202 4.320 -0.001 0.000 0.216 147 A C 2.482 180.071 177.584 0.008 0.000 1.186 147 A CA 1.545 53.580 52.037 -0.003 0.000 0.620 147 A CB -0.703 18.294 19.000 -0.004 0.000 0.822 147 A HN 0.051 nan 8.150 nan 0.000 0.443 148 V N 0.171 120.090 119.914 0.009 0.000 2.392 148 V HA -0.297 3.823 4.120 -0.001 0.000 0.249 148 V C 2.418 178.526 176.094 0.022 0.000 1.059 148 V CA 2.366 64.675 62.300 0.015 0.000 1.051 148 V CB -0.869 30.960 31.823 0.010 0.000 0.658 148 V HN 0.637 nan 8.190 nan 0.000 0.455 149 E N -0.131 120.079 120.200 0.017 0.000 2.031 149 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 149 E C 2.353 178.977 176.600 0.041 0.000 0.994 149 E CA 1.220 57.632 56.400 0.020 0.000 0.800 149 E CB -0.127 29.579 29.700 0.010 0.000 0.752 149 E HN 0.439 nan 8.360 nan 0.000 0.447 150 K N 0.453 120.872 120.400 0.033 0.000 2.097 150 K HA -0.103 4.217 4.320 -0.001 0.000 0.206 150 K C 2.193 178.922 176.600 0.215 0.000 1.049 150 K CA 0.740 57.074 56.287 0.078 0.000 0.933 150 K CB -0.711 31.733 32.500 -0.093 0.000 0.717 150 K HN 0.085 nan 8.250 nan 0.000 0.442 151 V N 1.803 121.793 119.914 0.127 0.000 2.490 151 V HA -0.189 3.930 4.120 -0.001 0.000 0.250 151 V C 2.468 178.613 176.094 0.086 0.000 1.061 151 V CA 1.520 63.894 62.300 0.122 0.000 1.064 151 V CB -0.439 31.425 31.823 0.068 0.000 0.670 151 V HN 0.354 nan 8.190 nan 0.000 0.461 152 K N -0.092 120.348 120.400 0.067 0.000 2.288 152 K HA -0.026 4.293 4.320 -0.001 0.000 0.201 152 K C 1.778 178.395 176.600 0.028 0.000 1.048 152 K CA 0.904 57.212 56.287 0.036 0.000 0.956 152 K CB -0.054 32.462 32.500 0.026 0.000 0.746 152 K HN 0.428 nan 8.250 nan 0.000 0.461 153 L N -0.457 120.811 121.223 0.075 0.000 2.599 153 L HA 0.083 4.422 4.340 -0.001 0.000 0.230 153 L C 1.134 177.935 176.870 -0.115 0.000 1.141 153 L CA 0.633 55.493 54.840 0.035 0.000 0.877 153 L CB 0.106 42.277 42.059 0.187 0.000 1.009 153 L HN 0.528 nan 8.230 nan 0.000 0.447 154 G N -0.706 108.050 108.800 -0.075 0.000 2.179 154 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.220 154 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.220 154 G C 0.098 174.870 174.900 -0.214 0.000 0.990 154 G CA -0.637 44.362 45.100 -0.169 0.000 0.646 154 G HN 0.143 nan 8.290 nan 0.000 0.517 155 F N 1.804 121.736 119.950 -0.030 0.000 2.504 155 F HA 0.388 4.915 4.527 -0.001 0.000 0.369 155 F C 1.169 176.969 175.800 0.001 0.000 1.082 155 F CA 0.133 58.126 58.000 -0.011 0.000 1.216 155 F CB 0.867 39.862 39.000 -0.008 0.000 1.108 155 F HN -0.045 nan 8.300 nan 0.000 0.554 156 D N 1.300 121.793 120.400 0.156 0.000 2.398 156 D HA 0.068 4.707 4.640 -0.001 0.000 0.210 156 D C -0.033 176.336 176.300 0.115 0.000 1.094 156 D CA 0.567 54.629 54.000 0.104 0.000 0.839 156 D CB 0.595 41.429 40.800 0.056 0.000 0.963 156 D HN 0.387 nan 8.370 nan 0.000 0.506 157 T N 1.108 115.759 114.554 0.161 0.000 2.937 157 T HA 0.469 4.819 4.350 -0.001 0.000 0.297 157 T C -0.254 174.514 174.700 0.113 0.000 0.991 157 T CA -0.498 61.676 62.100 0.123 0.000 0.990 157 T CB 1.860 70.797 68.868 0.115 0.000 0.991 157 T HN -0.131 nan 8.240 nan 0.000 0.440 158 L N 2.838 124.100 121.223 0.065 0.000 2.341 158 L HA 0.592 4.932 4.340 -0.001 0.000 0.278 158 L C 0.096 176.982 176.870 0.027 0.000 1.005 158 L CA -0.994 53.861 54.840 0.026 0.000 0.818 158 L CB 1.980 44.046 42.059 0.012 0.000 1.259 158 L HN 0.412 nan 8.230 nan 0.000 0.418 159 K N 4.369 124.780 120.400 0.019 0.000 2.264 159 K HA 0.512 4.831 4.320 -0.001 0.000 0.277 159 K C -0.860 175.759 176.600 0.033 0.000 1.067 159 K CA -0.382 55.923 56.287 0.030 0.000 0.900 159 K CB 0.641 33.163 32.500 0.035 0.000 1.124 159 K HN 0.521 nan 8.250 nan 0.000 0.469 160 I N 5.209 125.795 120.570 0.027 0.000 2.304 160 I HA 0.179 4.348 4.170 -0.001 0.000 0.291 160 I C 0.201 176.320 176.117 0.004 0.000 1.018 160 I CA -0.805 60.508 61.300 0.020 0.000 1.260 160 I CB 1.064 39.075 38.000 0.020 0.000 1.390 160 I HN 0.328 nan 8.210 nan 0.000 0.475 161 K N 6.499 126.895 120.400 -0.006 0.000 2.276 161 K HA 0.525 4.844 4.320 -0.001 0.000 0.283 161 K C -0.273 176.286 176.600 -0.069 0.000 1.044 161 K CA -0.205 56.045 56.287 -0.061 0.000 0.944 161 K CB 1.864 34.297 32.500 -0.111 0.000 1.012 161 K HN 0.551 nan 8.250 nan 0.000 0.472 162 V N -2.223 117.630 119.914 -0.101 0.000 3.165 162 V HA 0.921 5.041 4.120 -0.001 0.000 0.309 162 V C 0.375 176.389 176.094 -0.133 0.000 1.267 162 V CA -0.313 61.957 62.300 -0.050 0.000 1.067 162 V CB 1.776 33.651 31.823 0.086 0.000 1.082 162 V HN 0.801 nan 8.190 nan 0.000 0.451 163 G N -0.103 108.690 108.800 -0.011 0.000 2.207 163 G HA2 0.008 3.967 3.960 -0.001 0.000 0.193 163 G HA3 0.008 3.967 3.960 -0.001 0.000 0.193 163 G C 0.327 175.242 174.900 0.026 0.000 1.050 163 G CA 0.728 45.789 45.100 -0.064 0.000 0.780 163 G HN 1.915 nan 8.290 nan 0.000 0.504 164 T N -2.207 112.395 114.554 0.080 0.000 3.023 164 T HA 0.578 4.928 4.350 -0.001 0.000 0.253 164 T C 1.046 175.794 174.700 0.080 0.000 1.038 164 T CA 0.656 62.783 62.100 0.047 0.000 0.962 164 T CB 1.395 70.270 68.868 0.012 0.000 1.018 164 T HN 1.992 nan 8.240 nan 0.000 0.521 165 G N 1.477 110.367 108.800 0.151 0.000 2.220 165 G HA2 0.247 4.206 3.960 -0.001 0.000 0.232 165 G HA3 0.247 4.206 3.960 -0.001 0.000 0.232 165 G C 0.345 175.281 174.900 0.060 0.000 1.680 165 G CA -0.393 44.767 45.100 0.099 0.000 0.922 165 G HN 0.511 nan 8.290 nan 0.000 0.723 166 I N -0.668 119.860 120.570 -0.069 0.000 2.300 166 I HA -0.188 3.982 4.170 -0.001 0.000 0.252 166 I C 1.959 177.998 176.117 -0.130 0.000 1.119 166 I CA 1.776 62.935 61.300 -0.234 0.000 1.384 166 I CB -0.156 37.617 38.000 -0.377 0.000 1.062 166 I HN 0.520 nan 8.210 nan 0.000 0.426 167 E N 1.710 121.863 120.200 -0.079 0.000 2.012 167 E HA -0.239 4.110 4.350 -0.001 0.000 0.197 167 E C 2.427 179.002 176.600 -0.042 0.000 1.007 167 E CA 1.982 58.347 56.400 -0.059 0.000 0.816 167 E CB -0.327 29.350 29.700 -0.038 0.000 0.762 167 E HN 0.655 nan 8.360 nan 0.000 0.451 168 A N 1.730 124.540 122.820 -0.016 0.000 1.877 168 A HA -0.197 4.122 4.320 -0.001 0.000 0.216 168 A C 1.850 179.436 177.584 0.004 0.000 1.186 168 A CA 1.913 53.946 52.037 -0.006 0.000 0.620 168 A CB -0.560 18.443 19.000 0.006 0.000 0.822 168 A HN 0.165 nan 8.150 nan 0.000 0.443 169 D N 0.215 120.641 120.400 0.045 0.000 2.133 169 D HA -0.174 4.466 4.640 -0.001 0.000 0.195 169 D C 1.809 178.125 176.300 0.027 0.000 0.997 169 D CA 1.396 55.454 54.000 0.098 0.000 0.840 169 D CB -0.408 40.566 40.800 0.290 0.000 0.947 169 D HN 0.549 nan 8.370 nan 0.000 0.452 170 I N 0.950 121.492 120.570 -0.047 0.000 2.315 170 I HA -0.216 3.954 4.170 -0.001 0.000 0.248 170 I C 2.474 178.511 176.117 -0.134 0.000 1.117 170 I CA 0.826 62.056 61.300 -0.117 0.000 1.404 170 I CB -0.163 37.748 38.000 -0.148 0.000 1.071 170 I HN -0.073 nan 8.210 nan 0.000 0.419 171 A N 0.969 123.736 122.820 -0.088 0.000 1.902 171 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 171 A C 2.385 179.928 177.584 -0.068 0.000 1.181 171 A CA 1.315 53.306 52.037 -0.077 0.000 0.623 171 A CB -0.496 18.476 19.000 -0.046 0.000 0.818 171 A HN 0.300 nan 8.150 nan 0.000 0.443 172 R N -0.598 119.876 120.500 -0.045 0.000 2.080 172 R HA -0.117 4.223 4.340 -0.001 0.000 0.236 172 R C 2.066 178.338 176.300 -0.047 0.000 1.137 172 R CA 1.684 57.765 56.100 -0.031 0.000 0.943 172 R CB -0.789 29.506 30.300 -0.007 0.000 0.846 172 R HN 0.386 nan 8.270 nan 0.000 0.431 173 V N 1.677 121.553 119.914 -0.064 0.000 2.343 173 V HA -0.268 3.852 4.120 -0.001 0.000 0.247 173 V C 2.212 178.218 176.094 -0.147 0.000 1.051 173 V CA 1.782 64.031 62.300 -0.084 0.000 1.036 173 V CB -0.481 31.290 31.823 -0.086 0.000 0.654 173 V HN 0.324 nan 8.190 nan 0.000 0.451 174 K N 0.301 120.544 120.400 -0.261 0.000 2.032 174 K HA -0.177 4.142 4.320 -0.001 0.000 0.209 174 K C 2.364 178.933 176.600 -0.052 0.000 1.048 174 K CA 1.605 57.718 56.287 -0.289 0.000 0.927 174 K CB -0.503 31.813 32.500 -0.308 0.000 0.712 174 K HN 0.475 nan 8.250 nan 0.000 0.441 175 A N 1.570 124.360 122.820 -0.050 0.000 1.883 175 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 175 A C 2.158 179.734 177.584 -0.015 0.000 1.186 175 A CA 1.480 53.507 52.037 -0.017 0.000 0.624 175 A CB -0.695 18.294 19.000 -0.019 0.000 0.822 175 A HN 0.199 nan 8.150 nan 0.000 0.444 176 I N -1.050 119.505 120.570 -0.025 0.000 2.163 176 I HA -0.282 3.888 4.170 -0.001 0.000 0.243 176 I C 2.708 178.801 176.117 -0.039 0.000 1.085 176 I CA 1.871 63.156 61.300 -0.024 0.000 1.347 176 I CB -0.284 37.704 38.000 -0.021 0.000 1.044 176 I HN 0.319 nan 8.210 nan 0.000 0.408 177 R N 1.531 122.005 120.500 -0.043 0.000 2.081 177 R HA -0.189 4.151 4.340 -0.001 0.000 0.235 177 R C 1.982 178.200 176.300 -0.136 0.000 1.131 177 R CA 1.737 57.766 56.100 -0.117 0.000 0.960 177 R CB -0.488 29.778 30.300 -0.056 0.000 0.856 177 R HN 0.367 nan 8.270 nan 0.000 0.436 178 E N -0.582 119.597 120.200 -0.034 0.000 2.160 178 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 178 E C 1.798 178.385 176.600 -0.020 0.000 0.991 178 E CA 1.324 57.717 56.400 -0.011 0.000 0.810 178 E CB -0.142 29.580 29.700 0.037 0.000 0.742 178 E HN 0.515 nan 8.360 nan 0.000 0.466 179 A N 0.665 123.472 122.820 -0.022 0.000 1.930 179 A HA -0.076 4.244 4.320 -0.001 0.000 0.215 179 A C 2.286 179.860 177.584 -0.018 0.000 1.176 179 A CA 1.318 53.347 52.037 -0.013 0.000 0.632 179 A CB -0.104 18.891 19.000 -0.008 0.000 0.819 179 A HN 0.232 nan 8.150 nan 0.000 0.445 180 V N -4.169 115.723 119.914 -0.037 0.000 3.578 180 V HA 0.564 4.683 4.120 -0.001 0.000 0.290 180 V C 0.993 177.061 176.094 -0.043 0.000 1.376 180 V CA 0.289 62.572 62.300 -0.028 0.000 1.083 180 V CB -1.085 30.727 31.823 -0.018 0.000 0.911 180 V HN 1.642 nan 8.190 nan 0.000 0.433 181 G N 0.553 109.296 108.800 -0.095 0.000 2.828 181 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.463 181 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.463 181 G C -0.395 174.396 174.900 -0.182 0.000 1.394 181 G CA 0.077 45.121 45.100 -0.093 0.000 0.862 181 G HN 0.318 nan 8.290 nan 0.000 0.540 182 F N 0.319 120.283 119.950 0.023 0.000 2.797 182 F HA 0.221 4.748 4.527 -0.000 0.000 0.302 182 F C 2.020 177.834 175.800 0.024 0.000 1.130 182 F CA 0.916 58.928 58.000 0.021 0.000 1.387 182 F CB 0.356 39.358 39.000 0.004 0.000 1.107 182 F HN 0.396 nan 8.300 nan 0.000 0.577 183 D N -0.158 120.328 120.400 0.143 0.000 2.323 183 D HA -0.003 4.637 4.640 -0.001 0.000 0.209 183 D C 0.572 176.917 176.300 0.075 0.000 0.973 183 D CA 0.776 54.836 54.000 0.100 0.000 0.874 183 D CB 0.350 41.193 40.800 0.072 0.000 0.930 183 D HN -0.017 nan 8.370 nan 0.000 0.521 184 I N 1.352 121.956 120.570 0.057 0.000 2.385 184 I HA 0.170 4.339 4.170 -0.001 0.000 0.294 184 I C 0.500 176.651 176.117 0.056 0.000 0.988 184 I CA -0.767 60.564 61.300 0.051 0.000 1.265 184 I CB 1.176 39.196 38.000 0.033 0.000 1.388 184 I HN -0.221 nan 8.210 nan 0.000 0.480 185 K N 6.585 127.024 120.400 0.066 0.000 2.276 185 K HA 0.509 4.829 4.320 -0.001 0.000 0.283 185 K C -0.852 175.784 176.600 0.060 0.000 1.044 185 K CA -0.435 55.894 56.287 0.069 0.000 0.944 185 K CB 1.118 33.660 32.500 0.070 0.000 1.012 185 K HN 0.426 nan 8.250 nan 0.000 0.472 186 L N 4.940 126.198 121.223 0.059 0.000 2.325 186 L HA 0.445 4.785 4.340 -0.001 0.000 0.281 186 L C 0.003 176.908 176.870 0.058 0.000 1.004 186 L CA -0.858 54.012 54.840 0.051 0.000 0.823 186 L CB 1.285 43.368 42.059 0.041 0.000 1.236 186 L HN 0.560 nan 8.230 nan 0.000 0.415 187 R N 3.985 124.515 120.500 0.051 0.000 2.514 187 R HA 0.808 5.148 4.340 -0.001 0.000 0.301 187 R C -1.340 174.986 176.300 0.043 0.000 0.962 187 R CA -0.846 55.284 56.100 0.050 0.000 0.882 187 R CB 1.599 31.927 30.300 0.046 0.000 1.143 187 R HN 0.463 nan 8.270 nan 0.000 0.452 188 L N 1.491 122.741 121.223 0.046 0.000 2.344 188 L HA 0.474 4.814 4.340 -0.001 0.000 0.272 188 L C -0.495 176.365 176.870 -0.016 0.000 1.035 188 L CA -0.967 53.892 54.840 0.031 0.000 0.807 188 L CB 1.557 43.663 42.059 0.079 0.000 1.237 188 L HN 0.679 nan 8.230 nan 0.000 0.442 189 D N 0.695 121.057 120.400 -0.063 0.000 2.575 189 D HA 0.430 5.069 4.640 -0.001 0.000 0.250 189 D C 0.044 176.204 176.300 -0.234 0.000 1.279 189 D CA -0.379 53.552 54.000 -0.115 0.000 0.925 189 D CB 2.225 42.991 40.800 -0.057 0.000 1.261 189 D HN 0.571 nan 8.370 nan 0.000 0.567 190 A N 3.492 126.074 122.820 -0.398 0.000 2.238 190 A HA 0.130 4.450 4.320 -0.001 0.000 0.210 190 A C 0.835 178.149 177.584 -0.450 0.000 1.179 190 A CA 0.035 51.681 52.037 -0.652 0.000 0.827 190 A CB -0.609 17.587 19.000 -1.340 0.000 0.856 190 A HN 0.781 nan 8.150 nan 0.000 0.488 191 N N 0.049 118.579 118.700 -0.284 0.000 2.705 191 N HA -0.273 4.467 4.740 -0.001 0.000 0.255 191 N C -0.022 175.368 175.510 -0.201 0.000 1.008 191 N CA 0.789 53.719 53.050 -0.199 0.000 0.742 191 N CB -1.205 37.162 38.487 -0.199 0.000 0.906 191 N HN 0.685 nan 8.380 nan 0.000 0.541 192 Q N -4.465 115.214 119.800 -0.201 0.000 2.362 192 Q HA -0.347 3.993 4.340 -0.001 0.000 0.220 192 Q C 1.308 177.214 176.000 -0.157 0.000 0.713 192 Q CA 1.009 56.726 55.803 -0.143 0.000 1.345 192 Q CB -1.651 27.042 28.738 -0.076 0.000 1.570 192 Q HN 0.693 nan 8.270 nan 0.000 0.701 193 A N -0.274 122.374 122.820 -0.287 0.000 2.019 193 A HA -0.094 4.225 4.320 -0.001 0.000 0.219 193 A C 0.468 178.051 177.584 -0.001 0.000 1.164 193 A CA 0.979 52.883 52.037 -0.222 0.000 0.644 193 A CB -0.086 18.708 19.000 -0.344 0.000 0.805 193 A HN 0.424 nan 8.150 nan 0.000 0.449 194 W N 0.034 121.328 121.300 -0.010 0.000 2.509 194 W HA 0.500 5.159 4.660 -0.001 0.000 0.351 194 W C 0.511 177.034 176.519 0.007 0.000 1.107 194 W CA -0.633 56.711 57.345 -0.001 0.000 1.264 194 W CB -0.129 29.335 29.460 0.006 0.000 1.312 194 W HN 0.158 nan 8.180 nan 0.000 0.608 195 T N -1.473 113.233 114.554 0.252 0.000 2.828 195 T HA 0.198 4.548 4.350 -0.001 0.000 0.290 195 T C -1.789 173.015 174.700 0.173 0.000 1.019 195 T CA -1.219 60.966 62.100 0.141 0.000 1.031 195 T CB 1.489 70.402 68.868 0.076 0.000 1.001 195 T HN 0.012 nan 8.240 nan 0.000 0.531 196 P HA -0.032 nan 4.420 nan 0.000 0.215 196 P C 1.435 178.906 177.300 0.286 0.000 1.153 196 P CA 1.206 64.441 63.100 0.225 0.000 0.853 196 P CB 0.092 31.872 31.700 0.133 0.000 0.788 197 K N -0.889 119.617 120.400 0.177 0.000 2.103 197 K HA -0.103 4.217 4.320 -0.001 0.000 0.204 197 K C 1.582 178.221 176.600 0.066 0.000 1.052 197 K CA 1.203 57.593 56.287 0.173 0.000 0.945 197 K CB -0.465 32.085 32.500 0.084 0.000 0.722 197 K HN 0.072 nan 8.250 nan 0.000 0.443 198 D N 0.719 121.131 120.400 0.021 0.000 2.178 198 D HA -0.076 4.563 4.640 -0.001 0.000 0.202 198 D C 1.701 177.868 176.300 -0.222 0.000 0.974 198 D CA 0.858 54.792 54.000 -0.109 0.000 0.841 198 D CB 0.008 40.743 40.800 -0.108 0.000 0.953 198 D HN 0.176 nan 8.370 nan 0.000 0.478 199 A N 0.222 123.039 122.820 -0.004 0.000 1.855 199 A HA -0.128 4.192 4.320 -0.001 0.000 0.215 199 A C 2.480 180.056 177.584 -0.014 0.000 1.191 199 A CA 1.226 53.318 52.037 0.090 0.000 0.613 199 A CB -0.786 18.433 19.000 0.365 0.000 0.829 199 A HN 0.133 nan 8.150 nan 0.000 0.442 200 V N 0.496 120.428 119.914 0.030 0.000 2.332 200 V HA -0.291 3.829 4.120 -0.001 0.000 0.248 200 V C 2.564 178.622 176.094 -0.060 0.000 1.055 200 V CA 2.440 64.731 62.300 -0.015 0.000 1.038 200 V CB -0.700 31.114 31.823 -0.015 0.000 0.651 200 V HN 0.682 nan 8.190 nan 0.000 0.450 201 K N 0.188 120.538 120.400 -0.083 0.000 2.026 201 K HA -0.194 4.125 4.320 -0.001 0.000 0.208 201 K C 2.200 178.695 176.600 -0.174 0.000 1.048 201 K CA 1.660 57.880 56.287 -0.111 0.000 0.929 201 K CB -0.317 32.114 32.500 -0.116 0.000 0.713 201 K HN 0.429 nan 8.250 nan 0.000 0.439 202 A N 1.290 123.922 122.820 -0.314 0.000 1.873 202 A HA -0.110 4.210 4.320 -0.001 0.000 0.215 202 A C 2.097 179.551 177.584 -0.217 0.000 1.186 202 A CA 1.378 53.172 52.037 -0.404 0.000 0.616 202 A CB -0.524 17.917 19.000 -0.933 0.000 0.823 202 A HN 0.337 nan 8.150 nan 0.000 0.442 203 I N -0.469 120.018 120.570 -0.138 0.000 2.179 203 I HA -0.318 3.852 4.170 -0.001 0.000 0.242 203 I C 2.776 178.892 176.117 -0.003 0.000 1.088 203 I CA 1.545 62.837 61.300 -0.013 0.000 1.357 203 I CB -0.456 37.568 38.000 0.040 0.000 1.051 203 I HN 0.441 nan 8.210 nan 0.000 0.409 204 Q N 0.506 120.292 119.800 -0.023 0.000 2.170 204 Q HA -0.164 4.176 4.340 -0.001 0.000 0.203 204 Q C 2.369 178.376 176.000 0.012 0.000 0.976 204 Q CA 1.549 57.349 55.803 -0.004 0.000 0.858 204 Q CB -0.253 28.475 28.738 -0.018 0.000 0.907 204 Q HN 0.577 nan 8.270 nan 0.000 0.433 205 A N 0.121 122.930 122.820 -0.018 0.000 2.121 205 A HA -0.082 4.237 4.320 -0.001 0.000 0.218 205 A C 1.420 179.035 177.584 0.052 0.000 1.154 205 A CA 0.924 52.959 52.037 -0.005 0.000 0.679 205 A CB 0.099 19.059 19.000 -0.067 0.000 0.795 205 A HN 0.206 nan 8.150 nan 0.000 0.458 206 L N -1.219 120.042 121.223 0.063 0.000 2.769 206 L HA 0.354 4.694 4.340 -0.001 0.000 0.240 206 L C 2.221 179.261 176.870 0.283 0.000 1.163 206 L CA 0.586 55.527 54.840 0.167 0.000 0.962 206 L CB -0.453 41.630 42.059 0.040 0.000 1.258 206 L HN 0.292 nan 8.230 nan 0.000 0.513 207 A N -0.343 122.588 122.820 0.184 0.000 1.917 207 A HA -0.212 4.107 4.320 -0.001 0.000 0.219 207 A C 1.714 179.380 177.584 0.137 0.000 1.182 207 A CA 2.057 54.173 52.037 0.132 0.000 0.633 207 A CB -0.305 18.740 19.000 0.075 0.000 0.819 207 A HN 0.393 nan 8.150 nan 0.000 0.448 208 D N -2.026 118.458 120.400 0.140 0.000 2.349 208 D HA 0.044 4.683 4.640 -0.001 0.000 0.224 208 D C 0.268 176.515 176.300 -0.088 0.000 1.029 208 D CA 0.493 54.480 54.000 -0.023 0.000 0.879 208 D CB -0.166 40.552 40.800 -0.137 0.000 0.906 208 D HN 0.684 nan 8.370 nan 0.000 0.528 209 Y N 0.453 120.863 120.300 0.183 0.000 2.468 209 Y HA 0.093 4.643 4.550 -0.000 0.000 0.268 209 Y C 0.692 176.738 175.900 0.244 0.000 1.177 209 Y CA -0.291 57.941 58.100 0.219 0.000 1.265 209 Y CB 0.152 38.660 38.460 0.080 0.000 1.103 209 Y HN -0.117 nan 8.280 nan 0.000 0.522 210 Q N 1.468 121.461 119.800 0.322 0.000 2.454 210 Q HA -0.188 4.151 4.340 -0.001 0.000 0.341 210 Q C -1.220 174.894 176.000 0.189 0.000 1.437 210 Q CA -0.236 55.719 55.803 0.253 0.000 0.935 210 Q CB -0.957 28.008 28.738 0.378 0.000 1.164 210 Q HN 0.254 nan 8.270 nan 0.000 0.373 211 I N 2.205 122.871 120.570 0.161 0.000 2.396 211 I HA 0.001 4.170 4.170 -0.001 0.000 0.289 211 I C 1.625 177.801 176.117 0.100 0.000 1.056 211 I CA 0.539 61.914 61.300 0.125 0.000 1.365 211 I CB 1.032 39.105 38.000 0.122 0.000 1.407 211 I HN 0.568 nan 8.210 nan 0.000 0.509 212 E N 6.468 126.720 120.200 0.087 0.000 2.028 212 E HA -0.122 4.228 4.350 -0.001 0.000 0.191 212 E C -0.289 176.350 176.600 0.064 0.000 0.988 212 E CA 1.208 57.652 56.400 0.072 0.000 0.799 212 E CB 0.408 30.148 29.700 0.066 0.000 0.755 212 E HN 0.585 nan 8.360 nan 0.000 0.447 213 L N -3.494 117.767 121.223 0.064 0.000 2.775 213 L HA 0.495 4.834 4.340 -0.001 0.000 0.263 213 L C -1.410 175.499 176.870 0.063 0.000 1.017 213 L CA -1.100 53.776 54.840 0.059 0.000 0.891 213 L CB 1.838 43.925 42.059 0.047 0.000 1.482 213 L HN -0.306 nan 8.230 nan 0.000 0.410 214 V N 0.703 120.655 119.914 0.064 0.000 2.444 214 V HA 0.541 4.660 4.120 -0.001 0.000 0.294 214 V C -0.353 175.759 176.094 0.029 0.000 1.022 214 V CA -0.315 62.024 62.300 0.065 0.000 0.850 214 V CB 1.389 33.287 31.823 0.126 0.000 0.992 214 V HN 0.889 nan 8.190 nan 0.000 0.426 215 E N 3.225 123.420 120.200 -0.008 0.000 2.227 215 E HA 0.344 4.693 4.350 -0.001 0.000 0.282 215 E C -0.145 176.418 176.600 -0.063 0.000 1.015 215 E CA -0.682 55.705 56.400 -0.021 0.000 0.823 215 E CB 0.794 30.483 29.700 -0.018 0.000 1.081 215 E HN 0.633 nan 8.360 nan 0.000 0.396 216 Q N 3.868 123.648 119.800 -0.032 0.000 2.410 216 Q HA -0.169 4.171 4.340 -0.001 0.000 0.369 216 Q C -2.003 173.930 176.000 -0.112 0.000 1.342 216 Q CA 0.606 56.383 55.803 -0.044 0.000 1.133 216 Q CB -0.137 28.581 28.738 -0.034 0.000 1.288 216 Q HN 0.478 nan 8.270 nan 0.000 0.320 217 P HA -0.075 nan 4.420 nan 0.000 0.220 217 P C 0.452 177.729 177.300 -0.037 0.000 1.152 217 P CA 1.437 64.481 63.100 -0.094 0.000 0.812 217 P CB 0.153 31.947 31.700 0.156 0.000 0.792 218 V N -4.414 115.510 119.914 0.017 0.000 3.166 218 V HA 0.542 4.662 4.120 -0.001 0.000 0.317 218 V C 0.046 176.142 176.094 0.003 0.000 1.136 218 V CA -1.629 60.693 62.300 0.037 0.000 1.035 218 V CB 1.209 33.080 31.823 0.080 0.000 1.110 218 V HN -0.323 nan 8.190 nan 0.000 0.450 219 K N 1.248 121.652 120.400 0.007 0.000 2.527 219 K HA 0.029 4.349 4.320 -0.001 0.000 0.278 219 K C 1.303 177.903 176.600 -0.000 0.000 0.981 219 K CA 0.599 56.884 56.287 -0.004 0.000 1.009 219 K CB 0.258 32.756 32.500 -0.003 0.000 0.895 219 K HN 0.852 nan 8.250 nan 0.000 0.493 220 R N 2.797 123.296 120.500 -0.001 0.000 2.119 220 R HA -0.195 4.145 4.340 -0.001 0.000 0.246 220 R C 1.200 177.484 176.300 -0.026 0.000 1.146 220 R CA 1.588 57.688 56.100 -0.001 0.000 0.962 220 R CB 0.168 30.468 30.300 0.001 0.000 0.863 220 R HN 0.393 nan 8.270 nan 0.000 0.442 221 R N 0.241 120.719 120.500 -0.037 0.000 2.275 221 R HA -0.012 4.328 4.340 -0.001 0.000 0.199 221 R C 0.257 176.542 176.300 -0.025 0.000 0.989 221 R CA 0.344 56.417 56.100 -0.046 0.000 1.016 221 R CB -0.378 29.889 30.300 -0.055 0.000 0.918 221 R HN 0.195 nan 8.270 nan 0.000 0.473 222 D N 1.630 122.024 120.400 -0.010 0.000 2.688 222 D HA 0.058 4.697 4.640 -0.001 0.000 0.228 222 D C 1.237 177.546 176.300 0.014 0.000 1.116 222 D CA -0.018 53.982 54.000 0.000 0.000 1.023 222 D CB -0.111 40.693 40.800 0.007 0.000 1.100 222 D HN 0.040 nan 8.370 nan 0.000 0.487 223 L N 0.860 122.088 121.223 0.008 0.000 2.083 223 L HA -0.124 4.216 4.340 -0.001 0.000 0.209 223 L C 2.102 178.993 176.870 0.035 0.000 1.083 223 L CA 0.963 55.815 54.840 0.019 0.000 0.752 223 L CB -0.216 41.848 42.059 0.009 0.000 0.899 223 L HN 0.323 nan 8.230 nan 0.000 0.433 224 E N 0.214 120.430 120.200 0.028 0.000 2.077 224 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 224 E C 2.231 178.873 176.600 0.071 0.000 0.989 224 E CA 1.115 57.538 56.400 0.039 0.000 0.800 224 E CB -0.287 29.422 29.700 0.014 0.000 0.746 224 E HN 0.559 nan 8.360 nan 0.000 0.452 225 G N 1.356 110.187 108.800 0.052 0.000 2.422 225 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.218 225 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.218 225 G C 1.548 176.542 174.900 0.157 0.000 1.140 225 G CA 0.293 45.443 45.100 0.083 0.000 0.775 225 G HN 0.111 nan 8.290 nan 0.000 0.545 226 L N 0.760 122.047 121.223 0.108 0.000 2.044 226 L HA 0.188 4.527 4.340 -0.001 0.000 0.205 226 L C 2.579 179.513 176.870 0.106 0.000 1.075 226 L CA 2.250 57.151 54.840 0.101 0.000 0.747 226 L CB -0.613 41.485 42.059 0.064 0.000 0.903 226 L HN 0.221 nan 8.230 nan 0.000 0.435 227 K N -1.783 118.676 120.400 0.099 0.000 2.147 227 K HA -0.276 4.043 4.320 -0.001 0.000 0.205 227 K C 2.270 178.937 176.600 0.112 0.000 1.049 227 K CA 1.687 58.026 56.287 0.086 0.000 0.936 227 K CB -0.457 32.087 32.500 0.073 0.000 0.722 227 K HN 0.430 nan 8.250 nan 0.000 0.446 228 Y N 1.147 121.462 120.300 0.025 0.000 2.097 228 Y HA -0.277 4.273 4.550 -0.001 0.000 0.282 228 Y C 1.831 177.750 175.900 0.032 0.000 1.152 228 Y CA 1.771 59.886 58.100 0.025 0.000 1.136 228 Y CB -0.485 37.990 38.460 0.025 0.000 0.975 228 Y HN -0.152 nan 8.280 nan 0.000 0.498 229 V N -0.254 119.697 119.914 0.062 0.000 2.287 229 V HA -0.366 3.753 4.120 -0.001 0.000 0.248 229 V C 2.297 178.357 176.094 -0.057 0.000 1.053 229 V CA 2.545 64.830 62.300 -0.024 0.000 1.027 229 V CB -1.291 30.596 31.823 0.108 0.000 0.646 229 V HN 0.511 nan 8.190 nan 0.000 0.447 230 T N 0.508 115.059 114.554 -0.005 0.000 2.803 230 T HA -0.148 4.202 4.350 -0.001 0.000 0.269 230 T C 1.793 176.473 174.700 -0.033 0.000 1.052 230 T CA 1.836 63.933 62.100 -0.004 0.000 1.136 230 T CB -0.291 68.589 68.868 0.019 0.000 0.864 230 T HN 0.719 nan 8.240 nan 0.000 0.467 231 S N 0.027 115.690 115.700 -0.061 0.000 2.556 231 S HA 0.175 4.645 4.470 -0.001 0.000 0.216 231 S C 1.542 176.066 174.600 -0.127 0.000 0.970 231 S CA -0.242 57.917 58.200 -0.069 0.000 0.912 231 S CB 0.111 63.288 63.200 -0.038 0.000 0.790 231 S HN 0.207 nan 8.310 nan 0.000 0.504 232 Q N 0.983 120.663 119.800 -0.200 0.000 2.317 232 Q HA 0.324 4.664 4.340 -0.001 0.000 0.220 232 Q C 0.482 176.400 176.000 -0.136 0.000 0.873 232 Q CA 0.297 55.956 55.803 -0.240 0.000 0.936 232 Q CB 1.391 29.834 28.738 -0.491 0.000 1.105 232 Q HN 0.663 nan 8.270 nan 0.000 0.520 233 V N -2.156 117.705 119.914 -0.088 0.000 2.962 233 V HA 0.478 4.598 4.120 -0.001 0.000 0.313 233 V C 0.574 176.656 176.094 -0.019 0.000 1.099 233 V CA -0.916 61.358 62.300 -0.042 0.000 0.971 233 V CB 2.062 33.873 31.823 -0.020 0.000 1.028 233 V HN -0.002 nan 8.190 nan 0.000 0.430 234 N N 1.020 119.717 118.700 -0.005 0.000 2.446 234 N HA -0.027 4.713 4.740 -0.001 0.000 0.179 234 N C 0.542 176.062 175.510 0.017 0.000 1.054 234 N CA 0.589 53.641 53.050 0.004 0.000 0.905 234 N CB 0.223 38.713 38.487 0.006 0.000 0.973 234 N HN 0.868 nan 8.380 nan 0.000 0.448 235 T N 1.111 115.680 114.554 0.025 0.000 2.916 235 T HA 0.028 4.377 4.350 -0.001 0.000 0.303 235 T C 0.010 174.732 174.700 0.037 0.000 1.025 235 T CA 0.213 62.337 62.100 0.040 0.000 1.142 235 T CB 1.037 69.939 68.868 0.056 0.000 0.947 235 T HN 0.025 nan 8.240 nan 0.000 0.544 236 T N 5.105 119.683 114.554 0.040 0.000 2.867 236 T HA 0.171 4.521 4.350 -0.001 0.000 0.297 236 T C 0.335 175.060 174.700 0.041 0.000 0.989 236 T CA -0.241 61.880 62.100 0.036 0.000 1.159 236 T CB -0.063 68.826 68.868 0.035 0.000 0.928 236 T HN 0.266 nan 8.240 nan 0.000 0.538 237 I N 3.998 124.590 120.570 0.037 0.000 2.377 237 I HA 0.420 4.590 4.170 -0.001 0.000 0.293 237 I C 0.079 176.217 176.117 0.035 0.000 0.987 237 I CA -0.768 60.557 61.300 0.041 0.000 1.185 237 I CB 1.425 39.450 38.000 0.043 0.000 1.341 237 I HN 0.643 nan 8.210 nan 0.000 0.455 238 M N 5.242 124.861 119.600 0.033 0.000 2.383 238 M HA 0.725 5.205 4.480 -0.001 0.000 0.325 238 M C -0.891 175.426 176.300 0.028 0.000 1.092 238 M CA -0.547 54.770 55.300 0.028 0.000 0.961 238 M CB 2.064 34.679 32.600 0.025 0.000 1.672 238 M HN 0.685 nan 8.290 nan 0.000 0.438 239 A N 3.024 125.865 122.820 0.034 0.000 2.301 239 A HA 0.468 4.788 4.320 -0.001 0.000 0.312 239 A C -0.546 177.069 177.584 0.051 0.000 1.182 239 A CA -0.451 51.612 52.037 0.043 0.000 0.826 239 A CB 0.867 19.896 19.000 0.049 0.000 1.134 239 A HN 0.961 nan 8.150 nan 0.000 0.501 240 D N 0.705 121.142 120.400 0.061 0.000 3.074 240 D HA 0.031 4.671 4.640 -0.001 0.000 0.227 240 D C 1.264 177.649 176.300 0.141 0.000 1.553 240 D CA 0.533 54.577 54.000 0.072 0.000 1.347 240 D CB -0.161 40.667 40.800 0.045 0.000 1.021 240 D HN 0.445 nan 8.370 nan 0.000 0.260 241 E N 0.141 120.437 120.200 0.160 0.000 2.265 241 E HA -0.011 4.339 4.350 -0.001 0.000 0.196 241 E C 1.897 178.672 176.600 0.292 0.000 0.996 241 E CA 0.837 57.424 56.400 0.311 0.000 0.832 241 E CB -0.080 29.758 29.700 0.230 0.000 0.756 241 E HN 0.051 nan 8.360 nan 0.000 0.491 242 S N -0.617 115.173 115.700 0.149 0.000 2.515 242 S HA -0.037 4.433 4.470 -0.001 0.000 0.231 242 S C 0.462 175.128 174.600 0.109 0.000 0.987 242 S CA 0.261 58.508 58.200 0.079 0.000 0.936 242 S CB -0.033 63.196 63.200 0.050 0.000 0.766 242 S HN 0.339 nan 8.310 nan 0.000 0.528 243 C N 1.296 120.726 119.300 0.216 0.000 2.455 243 C HA 0.578 5.037 4.460 -0.001 0.000 0.321 243 C C 0.595 175.828 174.990 0.405 0.000 1.102 243 C CA -0.925 58.231 59.018 0.230 0.000 1.413 243 C CB -1.350 26.468 27.740 0.131 0.000 1.952 243 C HN 0.366 nan 8.230 nan 0.000 0.428 244 F N 2.359 122.347 119.950 0.064 0.000 2.222 244 F HA 0.222 4.748 4.527 -0.001 0.000 0.285 244 F C 1.395 177.244 175.800 0.082 0.000 1.068 244 F CA 0.890 58.947 58.000 0.095 0.000 1.265 244 F CB -0.284 38.808 39.000 0.155 0.000 1.087 244 F HN 0.624 nan 8.300 nan 0.000 0.511 245 D N -1.495 119.078 120.400 0.289 0.000 2.689 245 D HA 0.478 5.118 4.640 -0.001 0.000 0.255 245 D C 1.077 177.437 176.300 0.100 0.000 1.113 245 D CA -0.140 53.961 54.000 0.167 0.000 1.115 245 D CB 0.156 41.062 40.800 0.177 0.000 1.334 245 D HN 0.010 nan 8.370 nan 0.000 0.621 246 A N -0.751 122.105 122.820 0.061 0.000 1.933 246 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 246 A C 1.989 179.594 177.584 0.035 0.000 1.175 246 A CA 1.717 53.772 52.037 0.030 0.000 0.628 246 A CB -0.972 18.030 19.000 0.002 0.000 0.814 246 A HN 0.592 nan 8.150 nan 0.000 0.444 247 Q N -0.510 119.317 119.800 0.046 0.000 2.119 247 Q HA -0.168 4.171 4.340 -0.001 0.000 0.201 247 Q C 1.410 177.430 176.000 0.033 0.000 0.972 247 Q CA 1.352 57.176 55.803 0.035 0.000 0.847 247 Q CB -0.211 28.549 28.738 0.038 0.000 0.903 247 Q HN 0.588 nan 8.270 nan 0.000 0.433 248 D N 0.635 121.065 120.400 0.049 0.000 2.097 248 D HA -0.125 4.515 4.640 -0.001 0.000 0.195 248 D C 1.827 178.152 176.300 0.040 0.000 0.989 248 D CA 1.356 55.382 54.000 0.042 0.000 0.827 248 D CB -0.216 40.628 40.800 0.074 0.000 0.966 248 D HN 0.242 nan 8.370 nan 0.000 0.456 249 A N 0.881 123.729 122.820 0.047 0.000 1.908 249 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 249 A C 2.157 179.754 177.584 0.022 0.000 1.181 249 A CA 1.123 53.181 52.037 0.035 0.000 0.627 249 A CB -0.760 18.257 19.000 0.030 0.000 0.818 249 A HN 0.247 nan 8.150 nan 0.000 0.445 250 L N 0.179 121.413 121.223 0.019 0.000 2.083 250 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 250 L C 2.254 179.131 176.870 0.012 0.000 1.083 250 L CA 2.670 57.518 54.840 0.013 0.000 0.752 250 L CB -0.682 41.384 42.059 0.011 0.000 0.899 250 L HN 0.638 nan 8.230 nan 0.000 0.433 251 E N -0.689 119.519 120.200 0.013 0.000 2.077 251 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 251 E C 2.204 178.811 176.600 0.013 0.000 0.989 251 E CA 1.410 57.816 56.400 0.010 0.000 0.800 251 E CB -0.199 29.505 29.700 0.006 0.000 0.746 251 E HN 0.599 nan 8.360 nan 0.000 0.452 252 L N 0.763 121.997 121.223 0.017 0.000 2.056 252 L HA -0.149 4.191 4.340 -0.001 0.000 0.207 252 L C 2.737 179.618 176.870 0.018 0.000 1.078 252 L CA 1.148 56.000 54.840 0.020 0.000 0.749 252 L CB -0.629 41.446 42.059 0.026 0.000 0.901 252 L HN 0.219 nan 8.230 nan 0.000 0.433 253 V N -2.653 117.270 119.914 0.015 0.000 2.358 253 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 253 V C 2.351 178.452 176.094 0.011 0.000 1.047 253 V CA 1.406 63.713 62.300 0.012 0.000 1.035 253 V CB -0.809 31.020 31.823 0.009 0.000 0.658 253 V HN 0.364 nan 8.190 nan 0.000 0.452 254 K N 0.831 121.238 120.400 0.010 0.000 2.063 254 K HA -0.135 4.185 4.320 -0.001 0.000 0.208 254 K C 2.206 178.813 176.600 0.011 0.000 1.048 254 K CA 2.019 58.312 56.287 0.009 0.000 0.928 254 K CB -0.270 32.235 32.500 0.008 0.000 0.713 254 K HN 0.508 nan 8.250 nan 0.000 0.442 255 K N -0.474 119.934 120.400 0.013 0.000 2.400 255 K HA 0.042 4.362 4.320 -0.001 0.000 0.194 255 K C 0.713 177.324 176.600 0.018 0.000 1.033 255 K CA 0.512 56.808 56.287 0.016 0.000 1.021 255 K CB 0.502 33.012 32.500 0.017 0.000 0.808 255 K HN 0.330 nan 8.250 nan 0.000 0.505 256 G N 2.119 110.929 108.800 0.017 0.000 2.295 256 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.287 256 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.287 256 G C 0.635 175.549 174.900 0.022 0.000 1.055 256 G CA 0.736 45.847 45.100 0.018 0.000 0.922 256 G HN 0.267 nan 8.290 nan 0.000 0.503 257 T N -1.484 113.085 114.554 0.025 0.000 2.821 257 T HA 0.218 4.568 4.350 -0.001 0.000 0.267 257 T C 1.480 176.199 174.700 0.033 0.000 1.046 257 T CA 1.806 63.925 62.100 0.031 0.000 1.139 257 T CB -0.053 68.834 68.868 0.031 0.000 0.871 257 T HN 1.586 nan 8.240 nan 0.000 0.454 258 V N -1.834 118.097 119.914 0.028 0.000 3.165 258 V HA 0.558 4.677 4.120 -0.001 0.000 0.309 258 V C -0.577 175.531 176.094 0.023 0.000 1.267 258 V CA -0.943 61.374 62.300 0.028 0.000 1.067 258 V CB 1.985 33.827 31.823 0.032 0.000 1.082 258 V HN -0.162 nan 8.190 nan 0.000 0.451 259 D N -0.175 120.239 120.400 0.023 0.000 2.338 259 D HA 0.294 4.933 4.640 -0.001 0.000 0.208 259 D C 0.295 176.605 176.300 0.018 0.000 0.997 259 D CA 1.032 55.043 54.000 0.019 0.000 0.880 259 D CB 1.497 42.309 40.800 0.020 0.000 0.980 259 D HN 0.387 nan 8.370 nan 0.000 0.509 260 V N 0.993 120.920 119.914 0.021 0.000 3.049 260 V HA 0.421 4.541 4.120 -0.001 0.000 0.309 260 V C -0.722 175.385 176.094 0.022 0.000 1.148 260 V CA -0.822 61.489 62.300 0.019 0.000 0.990 260 V CB 3.303 35.139 31.823 0.020 0.000 1.039 260 V HN -0.124 nan 8.190 nan 0.000 0.430 261 I N 2.682 123.263 120.570 0.020 0.000 2.498 261 I HA 0.395 4.565 4.170 -0.001 0.000 0.290 261 I C -0.567 175.563 176.117 0.021 0.000 1.032 261 I CA -0.579 60.736 61.300 0.025 0.000 1.073 261 I CB 2.078 40.094 38.000 0.026 0.000 1.251 261 I HN 0.611 nan 8.210 nan 0.000 0.426 262 N N 7.760 126.476 118.700 0.026 0.000 2.408 262 N HA 0.366 5.106 4.740 -0.001 0.000 0.257 262 N C -1.018 174.500 175.510 0.014 0.000 1.064 262 N CA -0.070 52.990 53.050 0.018 0.000 0.952 262 N CB 0.842 39.341 38.487 0.020 0.000 1.093 262 N HN 0.474 nan 8.380 nan 0.000 0.490 263 I N 3.034 123.606 120.570 0.002 0.000 2.359 263 I HA 0.275 4.445 4.170 -0.001 0.000 0.294 263 I C 0.255 176.359 176.117 -0.022 0.000 0.987 263 I CA -0.525 60.771 61.300 -0.007 0.000 1.225 263 I CB 1.150 39.144 38.000 -0.011 0.000 1.366 263 I HN 0.233 nan 8.210 nan 0.000 0.466 264 K N 6.121 126.498 120.400 -0.038 0.000 2.471 264 K HA 0.414 4.734 4.320 -0.001 0.000 0.252 264 K C 0.436 177.003 176.600 -0.056 0.000 0.938 264 K CA -0.688 55.566 56.287 -0.055 0.000 0.796 264 K CB 2.607 35.057 32.500 -0.082 0.000 1.161 264 K HN 0.539 nan 8.250 nan 0.000 0.425 265 L N 1.837 123.035 121.223 -0.043 0.000 2.131 265 L HA -0.156 4.184 4.340 -0.001 0.000 0.210 265 L C 1.723 178.570 176.870 -0.038 0.000 1.092 265 L CA 1.110 55.933 54.840 -0.028 0.000 0.759 265 L CB -0.212 41.837 42.059 -0.017 0.000 0.903 265 L HN 0.671 nan 8.230 nan 0.000 0.435 266 M N -0.727 118.835 119.600 -0.064 0.000 2.619 266 M HA -0.077 4.402 4.480 -0.001 0.000 0.251 266 M C 1.808 178.021 176.300 -0.145 0.000 1.106 266 M CA 1.284 56.532 55.300 -0.087 0.000 1.086 266 M CB -0.660 31.888 32.600 -0.088 0.000 1.465 266 M HN 0.195 nan 8.290 nan 0.000 0.506 267 K N -0.463 119.832 120.400 -0.175 0.000 2.244 267 K HA 0.030 4.349 4.320 -0.001 0.000 0.200 267 K C 1.841 178.373 176.600 -0.114 0.000 1.052 267 K CA 1.041 57.142 56.287 -0.310 0.000 0.980 267 K CB 0.349 32.587 32.500 -0.436 0.000 0.838 267 K HN 0.496 nan 8.250 nan 0.000 0.481 268 C N -1.157 118.123 119.300 -0.033 0.000 2.799 268 C HA 0.447 4.907 4.460 -0.001 0.000 0.267 268 C C 1.298 176.326 174.990 0.063 0.000 1.257 268 C CA -0.066 58.980 59.018 0.047 0.000 1.702 268 C CB -0.457 27.304 27.740 0.036 0.000 1.934 268 C HN 0.559 nan 8.230 nan 0.000 0.594 269 G N 0.063 108.889 108.800 0.044 0.000 2.142 269 G HA2 0.416 4.375 3.960 -0.001 0.000 0.225 269 G HA3 0.416 4.375 3.960 -0.001 0.000 0.225 269 G C 0.639 175.647 174.900 0.180 0.000 1.015 269 G CA 0.231 45.392 45.100 0.102 0.000 0.716 269 G HN 2.546 nan 8.290 nan 0.000 0.508 270 G N -1.634 107.232 108.800 0.110 0.000 2.479 270 G HA2 0.131 4.091 3.960 -0.001 0.000 0.686 270 G HA3 0.131 4.091 3.960 -0.001 0.000 0.686 270 G C 0.781 175.726 174.900 0.076 0.000 1.295 270 G CA -0.142 45.038 45.100 0.134 0.000 0.922 270 G HN 0.925 nan 8.290 nan 0.000 0.582 271 I N -0.147 120.436 120.570 0.022 0.000 2.208 271 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 271 I C 2.435 178.506 176.117 -0.077 0.000 1.097 271 I CA 1.929 63.129 61.300 -0.166 0.000 1.363 271 I CB -0.325 37.299 38.000 -0.626 0.000 1.051 271 I HN 0.729 nan 8.210 nan 0.000 0.413 272 H N 0.818 119.907 119.070 0.031 0.000 2.319 272 H HA -0.262 4.293 4.556 -0.001 0.000 0.297 272 H C 2.118 177.374 175.328 -0.120 0.000 1.097 272 H CA 2.354 58.410 56.048 0.013 0.000 1.285 272 H CB 0.236 29.941 29.762 -0.095 0.000 1.368 272 H HN 0.317 nan 8.280 nan 0.000 0.495 273 E N 0.319 120.448 120.200 -0.118 0.000 2.158 273 E HA 0.005 4.355 4.350 -0.001 0.000 0.191 273 E C 2.269 178.816 176.600 -0.089 0.000 0.982 273 E CA 1.007 57.331 56.400 -0.127 0.000 0.823 273 E CB -0.250 29.426 29.700 -0.040 0.000 0.766 273 E HN 0.484 nan 8.360 nan 0.000 0.468 274 A N 0.535 123.317 122.820 -0.064 0.000 1.933 274 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 274 A C 2.196 179.737 177.584 -0.072 0.000 1.175 274 A CA 1.277 53.281 52.037 -0.055 0.000 0.628 274 A CB -0.718 18.251 19.000 -0.053 0.000 0.814 274 A HN 0.342 nan 8.150 nan 0.000 0.444 275 L N -0.666 120.496 121.223 -0.101 0.000 2.083 275 L HA -0.226 4.113 4.340 -0.001 0.000 0.209 275 L C 2.594 179.407 176.870 -0.096 0.000 1.083 275 L CA 1.752 56.535 54.840 -0.096 0.000 0.752 275 L CB -0.389 41.608 42.059 -0.103 0.000 0.899 275 L HN 0.370 nan 8.230 nan 0.000 0.433 276 K N 0.163 120.485 120.400 -0.130 0.000 2.026 276 K HA -0.151 4.168 4.320 -0.001 0.000 0.208 276 K C 2.066 178.631 176.600 -0.059 0.000 1.048 276 K CA 1.377 57.600 56.287 -0.106 0.000 0.929 276 K CB -0.266 32.159 32.500 -0.126 0.000 0.713 276 K HN 0.225 nan 8.250 nan 0.000 0.439 277 I N 1.595 122.137 120.570 -0.046 0.000 2.163 277 I HA -0.327 3.843 4.170 -0.001 0.000 0.243 277 I C 2.315 178.419 176.117 -0.022 0.000 1.085 277 I CA 1.310 62.598 61.300 -0.020 0.000 1.347 277 I CB -0.412 37.585 38.000 -0.006 0.000 1.044 277 I HN 0.232 nan 8.210 nan 0.000 0.408 278 N N 0.721 119.402 118.700 -0.032 0.000 2.166 278 N HA -0.209 4.531 4.740 -0.001 0.000 0.186 278 N C 1.879 177.368 175.510 -0.035 0.000 1.019 278 N CA 1.463 54.494 53.050 -0.033 0.000 0.856 278 N CB -0.022 38.442 38.487 -0.039 0.000 0.993 278 N HN 0.350 nan 8.380 nan 0.000 0.426 279 Q N -0.334 119.443 119.800 -0.039 0.000 2.119 279 Q HA -0.040 4.300 4.340 -0.001 0.000 0.201 279 Q C 2.056 178.040 176.000 -0.027 0.000 0.972 279 Q CA 1.119 56.901 55.803 -0.035 0.000 0.847 279 Q CB -0.001 28.714 28.738 -0.038 0.000 0.903 279 Q HN 0.490 nan 8.270 nan 0.000 0.433 280 I N -0.020 120.536 120.570 -0.024 0.000 2.202 280 I HA -0.324 3.846 4.170 -0.001 0.000 0.242 280 I C 2.316 178.427 176.117 -0.011 0.000 1.091 280 I CA 0.756 62.048 61.300 -0.015 0.000 1.368 280 I CB -0.251 37.743 38.000 -0.010 0.000 1.058 280 I HN 0.321 nan 8.210 nan 0.000 0.410 281 C N 0.332 119.625 119.300 -0.011 0.000 2.432 281 C HA -0.177 4.282 4.460 -0.001 0.000 0.277 281 C C 2.787 177.769 174.990 -0.013 0.000 1.249 281 C CA 1.081 60.094 59.018 -0.008 0.000 1.725 281 C CB -0.978 26.757 27.740 -0.007 0.000 2.028 281 C HN 0.530 nan 8.230 nan 0.000 0.477 282 E N 0.545 120.732 120.200 -0.022 0.000 2.058 282 E HA -0.230 4.120 4.350 -0.001 0.000 0.194 282 E C 1.917 178.505 176.600 -0.021 0.000 0.997 282 E CA 1.918 58.301 56.400 -0.028 0.000 0.801 282 E CB -0.133 29.543 29.700 -0.040 0.000 0.746 282 E HN 0.584 nan 8.360 nan 0.000 0.450 283 T N 0.195 114.738 114.554 -0.018 0.000 2.788 283 T HA -0.100 4.249 4.350 -0.001 0.000 0.268 283 T C 1.587 176.282 174.700 -0.008 0.000 1.044 283 T CA 1.247 63.339 62.100 -0.012 0.000 1.139 283 T CB -0.157 68.705 68.868 -0.011 0.000 0.867 283 T HN 0.308 nan 8.240 nan 0.000 0.454 284 A N 0.240 123.056 122.820 -0.006 0.000 2.278 284 A HA 0.540 4.859 4.320 -0.001 0.000 0.212 284 A C 1.766 179.348 177.584 -0.002 0.000 1.213 284 A CA 0.598 52.633 52.037 -0.002 0.000 0.840 284 A CB -0.709 18.291 19.000 0.000 0.000 0.866 284 A HN 0.697 nan 8.150 nan 0.000 0.489 285 G N -0.529 108.268 108.800 -0.006 0.000 2.176 285 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.252 285 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.252 285 G C -0.138 174.760 174.900 -0.003 0.000 1.024 285 G CA 0.310 45.407 45.100 -0.005 0.000 0.755 285 G HN 0.345 nan 8.290 nan 0.000 0.507 286 I N 0.895 121.463 120.570 -0.004 0.000 2.362 286 I HA 0.364 4.533 4.170 -0.001 0.000 0.289 286 I C 0.635 176.749 176.117 -0.005 0.000 0.994 286 I CA -1.000 60.299 61.300 -0.000 0.000 1.158 286 I CB 1.209 39.211 38.000 0.004 0.000 1.315 286 I HN 0.188 nan 8.210 nan 0.000 0.451 287 E N 3.929 124.127 120.200 -0.003 0.000 2.349 287 E HA 0.369 4.719 4.350 -0.001 0.000 0.262 287 E C -0.932 175.666 176.600 -0.003 0.000 1.088 287 E CA -0.299 56.097 56.400 -0.007 0.000 0.899 287 E CB 1.469 31.167 29.700 -0.003 0.000 1.044 287 E HN 0.523 nan 8.360 nan 0.000 0.420 288 C N 1.894 121.190 119.300 -0.007 0.000 2.561 288 C HA 0.536 4.996 4.460 -0.001 0.000 0.319 288 C C -0.257 174.733 174.990 0.000 0.000 1.198 288 C CA -0.670 58.346 59.018 -0.003 0.000 1.665 288 C CB 0.905 28.639 27.740 -0.009 0.000 2.258 288 C HN 0.731 nan 8.230 nan 0.000 0.493 289 M N 3.181 122.784 119.600 0.005 0.000 2.311 289 M HA 0.655 5.134 4.480 -0.001 0.000 0.325 289 M C -1.118 175.183 176.300 0.002 0.000 1.061 289 M CA -0.499 54.806 55.300 0.007 0.000 0.957 289 M CB 1.057 33.665 32.600 0.014 0.000 1.646 289 M HN 0.728 nan 8.290 nan 0.000 0.434 290 I N 4.517 125.086 120.570 -0.001 0.000 2.395 290 I HA 0.659 4.829 4.170 -0.001 0.000 0.289 290 I C 0.045 176.155 176.117 -0.013 0.000 1.023 290 I CA 0.455 61.749 61.300 -0.009 0.000 1.350 290 I CB 1.056 39.049 38.000 -0.011 0.000 1.409 290 I HN 0.779 nan 8.210 nan 0.000 0.507 291 G N 5.579 114.367 108.800 -0.020 0.000 3.175 291 G HA2 0.742 4.702 3.960 -0.001 0.000 0.255 291 G HA3 0.742 4.702 3.960 -0.001 0.000 0.255 291 G C -1.288 173.586 174.900 -0.044 0.000 1.352 291 G CA -0.120 44.964 45.100 -0.027 0.000 1.037 291 G HN 0.992 nan 8.290 nan 0.000 0.556 292 C N -2.338 116.932 119.300 -0.050 0.000 3.321 292 C HA 0.818 5.277 4.460 -0.001 0.000 0.329 292 C C -0.598 174.361 174.990 -0.051 0.000 1.394 292 C CA -1.215 57.764 59.018 -0.064 0.000 1.291 292 C CB 0.906 28.588 27.740 -0.097 0.000 1.606 292 C HN 0.649 nan 8.230 nan 0.000 0.463 293 M N 1.816 121.381 119.600 -0.057 0.000 2.409 293 M HA 0.463 4.943 4.480 -0.001 0.000 0.329 293 M C 1.269 177.534 176.300 -0.058 0.000 1.180 293 M CA -0.167 55.110 55.300 -0.039 0.000 1.053 293 M CB 1.252 33.819 32.600 -0.055 0.000 1.586 293 M HN 1.079 nan 8.290 nan 0.000 0.461 294 A N 1.554 124.358 122.820 -0.027 0.000 1.969 294 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 294 A C 1.604 179.145 177.584 -0.071 0.000 1.169 294 A CA 1.500 53.497 52.037 -0.066 0.000 0.635 294 A CB -0.431 18.591 19.000 0.037 0.000 0.810 294 A HN 0.871 nan 8.150 nan 0.000 0.445 295 E N 0.713 120.876 120.200 -0.061 0.000 2.478 295 E HA 0.002 4.352 4.350 -0.001 0.000 0.198 295 E C 0.329 176.893 176.600 -0.061 0.000 1.046 295 E CA 0.305 56.667 56.400 -0.063 0.000 0.870 295 E CB -0.002 29.654 29.700 -0.075 0.000 0.818 295 E HN 0.727 nan 8.360 nan 0.000 0.527 296 E N 0.217 120.376 120.200 -0.069 0.000 2.349 296 E HA 0.228 4.577 4.350 -0.001 0.000 0.262 296 E C 0.407 176.967 176.600 -0.067 0.000 1.088 296 E CA 0.038 56.400 56.400 -0.063 0.000 0.899 296 E CB 1.113 30.773 29.700 -0.067 0.000 1.044 296 E HN 0.123 nan 8.360 nan 0.000 0.420 297 T N -2.470 112.053 114.554 -0.052 0.000 2.644 297 T HA 0.168 4.517 4.350 -0.001 0.000 0.253 297 T C 1.252 175.925 174.700 -0.045 0.000 0.910 297 T CA -0.295 61.776 62.100 -0.049 0.000 1.066 297 T CB 0.555 69.402 68.868 -0.035 0.000 1.484 297 T HN 0.316 nan 8.240 nan 0.000 0.560 298 T N 1.092 115.624 114.554 -0.036 0.000 2.699 298 T HA -0.069 4.281 4.350 -0.001 0.000 0.268 298 T C 1.961 176.654 174.700 -0.012 0.000 1.036 298 T CA 1.780 63.864 62.100 -0.026 0.000 1.147 298 T CB -0.736 68.115 68.868 -0.027 0.000 0.862 298 T HN 0.494 nan 8.240 nan 0.000 0.446 299 I N 1.339 121.903 120.570 -0.010 0.000 2.099 299 I HA -0.126 4.044 4.170 -0.001 0.000 0.239 299 I C 3.038 179.169 176.117 0.023 0.000 1.066 299 I CA 1.587 62.897 61.300 0.016 0.000 1.324 299 I CB -1.067 36.953 38.000 0.033 0.000 1.037 299 I HN 0.331 nan 8.210 nan 0.000 0.401 300 G N 1.408 110.212 108.800 0.005 0.000 2.440 300 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.218 300 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.218 300 G C 1.611 176.506 174.900 -0.009 0.000 1.154 300 G CA 0.525 45.624 45.100 -0.002 0.000 0.767 300 G HN 0.198 nan 8.290 nan 0.000 0.552 301 I N 1.401 121.954 120.570 -0.027 0.000 2.226 301 I HA -0.109 4.060 4.170 -0.001 0.000 0.245 301 I C 2.884 179.003 176.117 0.003 0.000 1.100 301 I CA 1.462 62.738 61.300 -0.040 0.000 1.374 301 I CB -1.448 36.501 38.000 -0.085 0.000 1.057 301 I HN 0.120 nan 8.210 nan 0.000 0.413 302 T N 1.290 115.867 114.554 0.039 0.000 2.777 302 T HA -0.083 4.267 4.350 -0.001 0.000 0.266 302 T C 2.077 176.896 174.700 0.199 0.000 1.040 302 T CA 1.461 63.630 62.100 0.113 0.000 1.141 302 T CB -0.240 68.707 68.868 0.132 0.000 0.868 302 T HN 0.437 nan 8.240 nan 0.000 0.444 303 A N 1.595 124.490 122.820 0.125 0.000 1.877 303 A HA 0.122 4.441 4.320 -0.001 0.000 0.216 303 A C 2.669 180.305 177.584 0.087 0.000 1.186 303 A CA 1.914 54.013 52.037 0.104 0.000 0.620 303 A CB -1.214 17.812 19.000 0.044 0.000 0.822 303 A HN 0.501 nan 8.150 nan 0.000 0.443 304 A N -0.150 122.694 122.820 0.041 0.000 1.908 304 A HA 0.099 4.418 4.320 -0.001 0.000 0.218 304 A C 2.515 180.113 177.584 0.024 0.000 1.181 304 A CA 2.335 54.380 52.037 0.013 0.000 0.627 304 A CB -1.059 17.934 19.000 -0.013 0.000 0.818 304 A HN 1.116 nan 8.150 nan 0.000 0.445 305 A N -1.418 121.418 122.820 0.026 0.000 1.902 305 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 305 A C 2.070 179.645 177.584 -0.017 0.000 1.181 305 A CA 1.550 53.579 52.037 -0.013 0.000 0.623 305 A CB -0.940 18.032 19.000 -0.047 0.000 0.818 305 A HN 0.681 nan 8.150 nan 0.000 0.443 306 H N -1.203 117.898 119.070 0.053 0.000 2.353 306 H HA -0.121 4.435 4.556 -0.001 0.000 0.300 306 H C 2.112 177.489 175.328 0.082 0.000 1.090 306 H CA 1.898 58.013 56.048 0.111 0.000 1.327 306 H CB -0.199 29.632 29.762 0.115 0.000 1.383 306 H HN 0.443 nan 8.280 nan 0.000 0.508 307 L N 0.904 122.208 121.223 0.135 0.000 2.027 307 L HA -0.040 4.300 4.340 -0.001 0.000 0.206 307 L C 2.578 179.472 176.870 0.041 0.000 1.074 307 L CA 1.848 56.719 54.840 0.052 0.000 0.745 307 L CB -0.870 41.181 42.059 -0.014 0.000 0.898 307 L HN 0.134 nan 8.230 nan 0.000 0.433 308 A N -0.272 122.564 122.820 0.026 0.000 1.877 308 A HA -0.105 4.214 4.320 -0.001 0.000 0.216 308 A C 2.462 180.063 177.584 0.027 0.000 1.186 308 A CA 1.938 53.984 52.037 0.014 0.000 0.620 308 A CB -1.282 17.719 19.000 0.003 0.000 0.822 308 A HN 0.590 nan 8.150 nan 0.000 0.443 309 A N -0.228 122.600 122.820 0.013 0.000 1.933 309 A HA 0.146 4.466 4.320 -0.001 0.000 0.218 309 A C 2.474 180.106 177.584 0.080 0.000 1.175 309 A CA 2.115 54.149 52.037 -0.005 0.000 0.628 309 A CB -0.944 17.976 19.000 -0.133 0.000 0.814 309 A HN 1.078 nan 8.150 nan 0.000 0.444 310 A N -1.501 121.394 122.820 0.126 0.000 1.930 310 A HA -0.015 4.304 4.320 -0.001 0.000 0.217 310 A C 1.237 178.907 177.584 0.143 0.000 1.175 310 A CA 0.784 52.931 52.037 0.182 0.000 0.627 310 A CB -0.121 18.993 19.000 0.191 0.000 0.815 310 A HN 0.491 nan 8.150 nan 0.000 0.443 311 Q N -0.376 119.461 119.800 0.062 0.000 2.314 311 Q HA 0.199 4.539 4.340 -0.001 0.000 0.259 311 Q C 0.496 176.413 176.000 -0.138 0.000 0.951 311 Q CA -0.215 55.569 55.803 -0.033 0.000 0.909 311 Q CB 1.781 30.497 28.738 -0.036 0.000 1.236 311 Q HN 0.597 nan 8.270 nan 0.000 0.444 312 K N 3.181 123.336 120.400 -0.409 0.000 2.063 312 K HA -0.235 4.085 4.320 -0.001 0.000 0.208 312 K C 1.167 177.586 176.600 -0.302 0.000 1.048 312 K CA 1.934 57.791 56.287 -0.716 0.000 0.928 312 K CB 0.183 32.000 32.500 -1.139 0.000 0.713 312 K HN 0.409 nan 8.250 nan 0.000 0.442 313 N N 0.426 119.004 118.700 -0.202 0.000 2.520 313 N HA -0.036 4.704 4.740 -0.001 0.000 0.185 313 N C -0.119 175.352 175.510 -0.065 0.000 1.068 313 N CA 0.392 53.376 53.050 -0.111 0.000 0.911 313 N CB 0.043 38.479 38.487 -0.085 0.000 0.961 313 N HN 0.197 nan 8.380 nan 0.000 0.446 314 I N 1.177 121.712 120.570 -0.059 0.000 2.241 314 I HA 0.043 4.212 4.170 -0.001 0.000 0.294 314 I C 1.046 177.156 176.117 -0.011 0.000 1.145 314 I CA -0.161 61.124 61.300 -0.026 0.000 1.261 314 I CB 0.526 38.515 38.000 -0.018 0.000 1.475 314 I HN 0.186 nan 8.210 nan 0.000 0.533 315 T N 2.179 116.729 114.554 -0.005 0.000 3.081 315 T HA 0.207 4.557 4.350 -0.001 0.000 0.255 315 T C 0.932 175.646 174.700 0.023 0.000 1.113 315 T CA 0.159 62.266 62.100 0.012 0.000 1.082 315 T CB 0.218 69.091 68.868 0.009 0.000 0.939 315 T HN 0.406 nan 8.240 nan 0.000 0.506 316 R N 0.068 120.579 120.500 0.020 0.000 2.867 316 R HA 0.821 5.161 4.340 -0.001 0.000 0.268 316 R C -1.540 174.774 176.300 0.024 0.000 1.014 316 R CA -0.885 55.231 56.100 0.027 0.000 0.946 316 R CB 2.280 32.598 30.300 0.029 0.000 1.208 316 R HN 0.242 nan 8.270 nan 0.000 0.477 317 A N 0.789 123.629 122.820 0.032 0.000 2.488 317 A HA 0.412 4.731 4.320 -0.001 0.000 0.298 317 A C -1.695 175.909 177.584 0.034 0.000 1.044 317 A CA -0.575 51.477 52.037 0.026 0.000 0.693 317 A CB 1.760 20.775 19.000 0.025 0.000 1.272 317 A HN 0.703 nan 8.150 nan 0.000 0.402 318 D N 2.325 122.731 120.400 0.010 0.000 2.513 318 D HA 0.409 5.049 4.640 -0.001 0.000 0.295 318 D C -1.194 175.075 176.300 -0.051 0.000 1.202 318 D CA 0.050 54.049 54.000 -0.001 0.000 0.849 318 D CB 0.003 40.803 40.800 0.001 0.000 1.116 318 D HN 0.332 nan 8.370 nan 0.000 0.502 319 L N 2.803 123.985 121.223 -0.069 0.000 2.506 319 L HA 0.377 4.717 4.340 -0.001 0.000 0.247 319 L C 0.087 176.743 176.870 -0.356 0.000 1.141 319 L CA -0.371 54.376 54.840 -0.155 0.000 0.973 319 L CB 0.873 42.873 42.059 -0.098 0.000 1.319 319 L HN 0.224 nan 8.230 nan 0.000 0.455 320 D N 0.072 120.196 120.400 -0.460 0.000 2.479 320 D HA 0.075 4.714 4.640 -0.001 0.000 0.218 320 D C 1.397 177.218 176.300 -0.799 0.000 1.177 320 D CA 0.081 53.520 54.000 -0.936 0.000 0.830 320 D CB 0.705 41.288 40.800 -0.362 0.000 1.014 320 D HN 0.255 nan 8.370 nan 0.000 0.503 321 A N 1.232 123.748 122.820 -0.508 0.000 1.933 321 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 321 A C 2.291 179.702 177.584 -0.289 0.000 1.175 321 A CA 2.326 54.157 52.037 -0.344 0.000 0.628 321 A CB -1.170 17.692 19.000 -0.229 0.000 0.814 321 A HN 0.409 nan 8.150 nan 0.000 0.444 322 T N -3.384 110.969 114.554 -0.335 0.000 3.007 322 T HA -0.054 4.296 4.350 -0.001 0.000 0.270 322 T C 1.367 176.094 174.700 0.046 0.000 1.107 322 T CA 1.052 63.074 62.100 -0.131 0.000 1.118 322 T CB -0.574 68.255 68.868 -0.065 0.000 0.889 322 T HN 0.234 nan 8.240 nan 0.000 0.506 323 F N 2.220 122.142 119.950 -0.046 0.000 2.365 323 F HA 0.316 4.843 4.527 -0.001 0.000 0.300 323 F C 2.472 178.237 175.800 -0.057 0.000 1.090 323 F CA -0.082 57.895 58.000 -0.038 0.000 1.408 323 F CB -1.181 37.792 39.000 -0.046 0.000 1.060 323 F HN 0.414 nan 8.300 nan 0.000 0.534 324 G N -0.383 108.457 108.800 0.066 0.000 3.088 324 G HA2 0.224 4.183 3.960 -0.001 0.000 0.217 324 G HA3 0.224 4.183 3.960 -0.001 0.000 0.217 324 G C 0.555 175.457 174.900 0.003 0.000 1.159 324 G CA -0.204 44.900 45.100 0.006 0.000 0.760 324 G HN 0.095 nan 8.290 nan 0.000 0.550 325 L N 0.928 122.156 121.223 0.009 0.000 2.380 325 L HA 0.234 4.574 4.340 -0.001 0.000 0.273 325 L C 1.351 178.230 176.870 0.016 0.000 1.138 325 L CA -0.634 54.208 54.840 0.003 0.000 0.832 325 L CB 1.253 43.309 42.059 -0.005 0.000 1.124 325 L HN 0.063 nan 8.230 nan 0.000 0.454 326 E N 1.275 121.481 120.200 0.009 0.000 2.072 326 E HA -0.064 4.286 4.350 -0.001 0.000 0.191 326 E C 0.612 177.217 176.600 0.009 0.000 0.985 326 E CA 1.209 57.616 56.400 0.011 0.000 0.801 326 E CB 0.251 29.956 29.700 0.008 0.000 0.750 326 E HN 0.819 nan 8.360 nan 0.000 0.452 327 T N -2.813 111.744 114.554 0.004 0.000 2.865 327 T HA 0.718 5.068 4.350 -0.001 0.000 0.294 327 T C -0.866 173.832 174.700 -0.004 0.000 1.119 327 T CA -0.830 61.270 62.100 0.001 0.000 1.007 327 T CB 2.281 71.147 68.868 -0.003 0.000 1.225 327 T HN 0.030 nan 8.240 nan 0.000 0.515 328 A N 2.011 124.827 122.820 -0.007 0.000 2.318 328 A HA 0.741 5.061 4.320 -0.001 0.000 0.324 328 A C -1.284 176.285 177.584 -0.025 0.000 1.170 328 A CA -1.800 50.227 52.037 -0.016 0.000 0.810 328 A CB 0.718 19.710 19.000 -0.014 0.000 1.198 328 A HN 0.773 nan 8.150 nan 0.000 0.484 329 P HA 0.036 nan 4.420 nan 0.000 0.231 329 P C 0.241 177.504 177.300 -0.062 0.000 1.168 329 P CA 1.248 64.326 63.100 -0.036 0.000 0.779 329 P CB -0.210 31.473 31.700 -0.028 0.000 0.844 330 V N -3.749 116.113 119.914 -0.086 0.000 3.181 330 V HA 0.690 4.809 4.120 -0.001 0.000 0.308 330 V C -0.218 175.808 176.094 -0.113 0.000 1.214 330 V CA -0.787 61.427 62.300 -0.143 0.000 1.053 330 V CB 1.210 32.877 31.823 -0.262 0.000 1.069 330 V HN 0.086 nan 8.190 nan 0.000 0.441 331 T N -1.011 113.469 114.554 -0.125 0.000 2.902 331 T HA 0.814 5.164 4.350 -0.001 0.000 0.280 331 T C 0.680 175.331 174.700 -0.081 0.000 0.992 331 T CA 0.305 62.358 62.100 -0.079 0.000 1.015 331 T CB 0.822 69.654 68.868 -0.061 0.000 1.044 331 T HN 2.861 nan 8.240 nan 0.000 0.520 332 G N -0.335 108.440 108.800 -0.041 0.000 2.741 332 G HA2 0.355 4.315 3.960 -0.001 0.000 0.222 332 G HA3 0.355 4.315 3.960 -0.001 0.000 0.222 332 G C 0.431 175.327 174.900 -0.007 0.000 1.364 332 G CA 0.021 45.110 45.100 -0.019 0.000 0.866 332 G HN 2.674 nan 8.290 nan 0.000 0.555 333 G N -2.601 106.215 108.800 0.026 0.000 2.698 333 G HA2 0.187 4.146 3.960 -0.001 0.000 0.233 333 G HA3 0.187 4.146 3.960 -0.001 0.000 0.233 333 G C 0.334 175.258 174.900 0.040 0.000 1.352 333 G CA 0.356 45.485 45.100 0.048 0.000 0.879 333 G HN 2.084 nan 8.290 nan 0.000 0.567 334 V N 1.545 121.483 119.914 0.040 0.000 2.599 334 V HA 0.396 4.515 4.120 -0.001 0.000 0.300 334 V C 1.565 177.689 176.094 0.051 0.000 1.034 334 V CA 0.709 63.036 62.300 0.044 0.000 1.115 334 V CB 0.652 32.495 31.823 0.033 0.000 0.934 334 V HN 1.604 nan 8.190 nan 0.000 0.485 335 S N 5.580 121.322 115.700 0.070 0.000 2.634 335 S HA 0.350 4.820 4.470 -0.001 0.000 0.261 335 S C 0.834 175.508 174.600 0.123 0.000 1.271 335 S CA -0.527 57.716 58.200 0.072 0.000 0.985 335 S CB 0.579 63.812 63.200 0.056 0.000 0.968 335 S HN 0.487 nan 8.310 nan 0.000 0.568 336 L N -0.048 121.238 121.223 0.104 0.000 2.492 336 L HA 0.203 4.542 4.340 -0.001 0.000 0.223 336 L C 1.456 178.437 176.870 0.185 0.000 1.132 336 L CA 0.387 55.313 54.840 0.144 0.000 0.850 336 L CB -0.548 41.558 42.059 0.079 0.000 0.966 336 L HN 0.799 nan 8.230 nan 0.000 0.454 337 E N 2.038 122.303 120.200 0.109 0.000 2.417 337 E HA 0.095 4.445 4.350 -0.001 0.000 0.261 337 E C 0.063 176.585 176.600 -0.130 0.000 1.000 337 E CA -0.292 56.116 56.400 0.013 0.000 0.919 337 E CB 0.841 30.534 29.700 -0.012 0.000 0.955 337 E HN 0.211 nan 8.360 nan 0.000 0.455 338 A N 6.174 128.805 122.820 -0.315 0.000 2.544 338 A HA 0.178 4.498 4.320 -0.001 0.000 0.301 338 A C -0.513 176.788 177.584 -0.471 0.000 1.368 338 A CA -0.086 51.453 52.037 -0.830 0.000 1.045 338 A CB -0.287 18.449 19.000 -0.440 0.000 1.129 338 A HN 0.599 nan 8.150 nan 0.000 0.540 339 K N 2.683 122.752 120.400 -0.551 0.000 2.527 339 K HA 0.563 4.882 4.320 -0.001 0.000 0.260 339 K C -2.867 173.461 176.600 -0.453 0.000 0.937 339 K CA -1.757 54.246 56.287 -0.473 0.000 0.826 339 K CB 2.258 34.605 32.500 -0.256 0.000 1.359 339 K HN 0.127 nan 8.250 nan 0.000 0.434 340 P HA -0.128 nan 4.420 nan 0.000 0.219 340 P C 0.286 177.523 177.300 -0.105 0.000 1.150 340 P CA 0.544 63.381 63.100 -0.437 0.000 0.814 340 P CB 0.229 31.560 31.700 -0.614 0.000 0.787 341 L N 1.149 122.290 121.223 -0.137 0.000 2.281 341 L HA 0.245 4.584 4.340 -0.001 0.000 0.285 341 L C -0.328 176.530 176.870 -0.021 0.000 1.074 341 L CA -0.283 54.517 54.840 -0.067 0.000 0.817 341 L CB -0.062 41.945 42.059 -0.087 0.000 1.168 341 L HN -0.174 nan 8.230 nan 0.000 0.434 342 L N 5.938 127.158 121.223 -0.004 0.000 2.313 342 L HA 0.449 4.789 4.340 -0.001 0.000 0.273 342 L C -0.220 176.622 176.870 -0.048 0.000 1.028 342 L CA -0.412 54.429 54.840 0.002 0.000 0.871 342 L CB 0.792 42.864 42.059 0.020 0.000 1.242 342 L HN 0.594 nan 8.230 nan 0.000 0.434 343 E N 4.427 124.599 120.200 -0.047 0.000 2.200 343 E HA 0.429 4.779 4.350 -0.001 0.000 0.283 343 E C -0.826 175.735 176.600 -0.065 0.000 1.015 343 E CA -0.528 55.830 56.400 -0.069 0.000 0.819 343 E CB 1.885 31.556 29.700 -0.049 0.000 1.081 343 E HN 0.460 nan 8.360 nan 0.000 0.397 344 L N 2.864 124.019 121.223 -0.113 0.000 2.276 344 L HA 0.329 4.668 4.340 -0.001 0.000 0.286 344 L C 1.087 178.004 176.870 0.079 0.000 1.061 344 L CA -0.559 54.244 54.840 -0.062 0.000 0.807 344 L CB 1.007 42.927 42.059 -0.232 0.000 1.177 344 L HN 0.656 nan 8.230 nan 0.000 0.429 345 G N 1.572 110.451 108.800 0.131 0.000 2.481 345 G HA2 0.087 4.047 3.960 -0.001 0.000 0.251 345 G HA3 0.087 4.047 3.960 -0.001 0.000 0.251 345 G C 0.452 175.487 174.900 0.224 0.000 1.492 345 G CA -0.182 45.002 45.100 0.141 0.000 1.060 345 G HN 0.662 nan 8.290 nan 0.000 0.553 346 E N -0.253 120.038 120.200 0.150 0.000 2.538 346 E HA 0.300 4.650 4.350 -0.001 0.000 0.207 346 E C 1.051 177.697 176.600 0.077 0.000 1.002 346 E CA -0.209 56.266 56.400 0.125 0.000 0.952 346 E CB 0.569 30.325 29.700 0.093 0.000 1.031 346 E HN 0.467 nan 8.360 nan 0.000 0.476 347 A N 1.418 124.291 122.820 0.089 0.000 2.462 347 A HA 0.464 4.784 4.320 -0.001 0.000 0.243 347 A C 0.637 178.244 177.584 0.038 0.000 1.076 347 A CA 0.216 52.289 52.037 0.060 0.000 0.773 347 A CB 0.298 19.339 19.000 0.067 0.000 1.010 347 A HN 0.178 nan 8.150 nan 0.000 0.493 348 A N 1.789 124.618 122.820 0.015 0.000 2.483 348 A HA 0.548 4.868 4.320 -0.001 0.000 0.238 348 A C 1.558 179.124 177.584 -0.031 0.000 1.070 348 A CA 0.792 52.821 52.037 -0.013 0.000 0.770 348 A CB -0.755 18.244 19.000 -0.002 0.000 1.008 348 A HN 2.898 nan 8.150 nan 0.000 0.497 349 G N 0.001 108.754 108.800 -0.077 0.000 2.583 349 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.292 349 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.292 349 G C 0.862 175.627 174.900 -0.225 0.000 1.203 349 G CA 0.629 45.660 45.100 -0.116 0.000 0.987 349 G HN 1.142 nan 8.290 nan 0.000 0.554 350 L N 1.872 123.014 121.223 -0.135 0.000 2.240 350 L HA 0.323 4.663 4.340 -0.001 0.000 0.211 350 L C 2.386 179.288 176.870 0.053 0.000 1.106 350 L CA 1.177 55.946 54.840 -0.118 0.000 0.793 350 L CB -0.573 41.491 42.059 0.009 0.000 0.927 350 L HN 2.069 nan 8.230 nan 0.000 0.446 351 G N 1.060 109.890 108.800 0.049 0.000 2.182 351 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.248 351 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.248 351 G C -0.034 174.895 174.900 0.047 0.000 1.042 351 G CA -0.131 45.015 45.100 0.076 0.000 0.775 351 G HN 0.268 nan 8.290 nan 0.000 0.501 352 I N 0.118 120.701 120.570 0.021 0.000 2.493 352 I HA 0.607 4.777 4.170 -0.001 0.000 0.298 352 I C 1.065 177.101 176.117 -0.136 0.000 0.998 352 I CA -0.051 61.205 61.300 -0.075 0.000 1.137 352 I CB 1.759 39.680 38.000 -0.132 0.000 1.310 352 I HN 0.516 nan 8.210 nan 0.000 0.445 353 S N 0.000 115.580 115.700 -0.200 0.000 2.498 353 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 353 S CA 0.000 58.095 58.200 -0.175 0.000 1.107 353 S CB 0.000 62.957 63.200 -0.406 0.000 0.593 353 S HN 0.000 nan 8.310 nan 0.000 0.517