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 3jw7_1_C 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 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.336 55.300 0.059 0.000 0.988 1 M CB 0.000 32.634 32.600 0.057 0.000 1.302 2 K N 1.764 122.165 120.400 0.002 0.000 2.619 2 K HA 0.546 4.866 4.320 -0.000 0.000 0.251 2 K C -1.514 175.072 176.600 -0.023 0.000 0.987 2 K CA -0.551 55.730 56.287 -0.010 0.000 0.844 2 K CB 2.279 34.776 32.500 -0.006 0.000 1.237 2 K HN 0.558 nan 8.250 nan 0.000 0.447 3 I N 3.596 124.144 120.570 -0.035 0.000 2.668 3 I HA -0.096 4.074 4.170 -0.000 0.000 0.285 3 I C 1.537 177.637 176.117 -0.029 0.000 1.168 3 I CA 0.495 61.771 61.300 -0.041 0.000 1.424 3 I CB 0.493 38.461 38.000 -0.054 0.000 1.377 3 I HN 0.683 nan 8.210 nan 0.000 0.560 4 K N 4.670 125.058 120.400 -0.019 0.000 2.121 4 K HA 0.040 4.360 4.320 -0.000 0.000 0.203 4 K C 0.519 177.105 176.600 -0.023 0.000 1.041 4 K CA 0.689 56.969 56.287 -0.012 0.000 0.969 4 K CB 0.432 32.935 32.500 0.006 0.000 0.799 4 K HN 0.600 nan 8.250 nan 0.000 0.456 5 Q N -0.138 119.651 119.800 -0.019 0.000 2.435 5 Q HA 0.340 4.680 4.340 -0.000 0.000 0.282 5 Q C -2.104 173.818 176.000 -0.129 0.000 1.020 5 Q CA -0.737 55.004 55.803 -0.105 0.000 0.820 5 Q CB 2.564 31.210 28.738 -0.153 0.000 1.436 5 Q HN -0.014 nan 8.270 nan 0.000 0.395 6 V N 3.565 123.337 119.914 -0.235 0.000 2.378 6 V HA 0.502 4.622 4.120 -0.000 0.000 0.288 6 V C -1.078 174.858 176.094 -0.264 0.000 1.016 6 V CA -0.665 61.550 62.300 -0.141 0.000 0.840 6 V CB 1.146 32.927 31.823 -0.069 0.000 0.994 6 V HN 0.790 nan 8.190 nan 0.000 0.431 7 H N 2.581 121.630 119.070 -0.034 0.000 2.457 7 H HA 0.794 5.350 4.556 -0.000 0.000 0.335 7 H C -0.424 174.896 175.328 -0.013 0.000 1.115 7 H CA -0.628 55.407 56.048 -0.022 0.000 1.219 7 H CB 1.996 31.744 29.762 -0.023 0.000 1.471 7 H HN 0.472 nan 8.280 nan 0.000 0.491 8 V N 3.633 123.602 119.914 0.092 0.000 2.925 8 V HA 0.715 4.835 4.120 -0.000 0.000 0.311 8 V C -1.319 174.804 176.094 0.048 0.000 1.104 8 V CA -0.753 61.581 62.300 0.057 0.000 0.954 8 V CB 1.789 33.626 31.823 0.024 0.000 1.022 8 V HN 1.029 nan 8.190 nan 0.000 0.427 9 R N 4.718 125.242 120.500 0.040 0.000 2.707 9 R HA 0.866 5.206 4.340 -0.000 0.000 0.272 9 R C -1.005 175.306 176.300 0.018 0.000 1.011 9 R CA -0.478 55.640 56.100 0.029 0.000 0.893 9 R CB 1.903 32.225 30.300 0.037 0.000 1.233 9 R HN 0.973 nan 8.270 nan 0.000 0.464 10 A N 1.188 124.014 122.820 0.009 0.000 2.363 10 A HA 0.450 4.770 4.320 -0.000 0.000 0.270 10 A C -0.336 177.250 177.584 0.003 0.000 1.121 10 A CA -0.316 51.722 52.037 0.001 0.000 0.800 10 A CB 0.956 19.953 19.000 -0.004 0.000 1.052 10 A HN 0.633 nan 8.150 nan 0.000 0.493 11 S N 1.906 117.605 115.700 -0.002 0.000 2.659 11 S HA 0.507 4.977 4.470 -0.000 0.000 0.312 11 S C -0.872 173.722 174.600 -0.010 0.000 1.114 11 S CA -0.705 57.493 58.200 -0.003 0.000 1.063 11 S CB 0.210 63.410 63.200 -0.001 0.000 0.996 11 S HN 0.580 nan 8.310 nan 0.000 0.478 12 K N 5.048 125.443 120.400 -0.008 0.000 2.449 12 K HA 0.498 4.818 4.320 -0.000 0.000 0.257 12 K C -1.072 175.523 176.600 -0.008 0.000 0.989 12 K CA -0.295 55.986 56.287 -0.011 0.000 0.916 12 K CB 1.323 33.818 32.500 -0.009 0.000 1.136 12 K HN 0.573 nan 8.250 nan 0.000 0.439 13 I N 3.170 123.733 120.570 -0.011 0.000 2.382 13 I HA 0.207 4.377 4.170 -0.000 0.000 0.286 13 I C 0.133 176.246 176.117 -0.006 0.000 1.002 13 I CA -0.874 60.421 61.300 -0.008 0.000 1.135 13 I CB 1.407 39.401 38.000 -0.011 0.000 1.288 13 I HN 0.443 nan 8.210 nan 0.000 0.448 14 K N 6.613 127.013 120.400 0.001 0.000 2.380 14 K HA 0.355 4.675 4.320 -0.000 0.000 0.267 14 K C -0.910 175.696 176.600 0.010 0.000 0.990 14 K CA -0.134 56.158 56.287 0.008 0.000 0.946 14 K CB 0.745 33.253 32.500 0.013 0.000 0.937 14 K HN 0.542 nan 8.250 nan 0.000 0.491 15 L N 3.940 125.175 121.223 0.019 0.000 2.344 15 L HA 0.248 4.588 4.340 -0.000 0.000 0.272 15 L C 1.312 178.212 176.870 0.050 0.000 1.035 15 L CA -0.762 54.094 54.840 0.025 0.000 0.807 15 L CB 1.600 43.672 42.059 0.023 0.000 1.237 15 L HN 0.761 nan 8.230 nan 0.000 0.442 16 K N 0.651 121.086 120.400 0.059 0.000 2.032 16 K HA -0.091 4.229 4.320 -0.000 0.000 0.209 16 K C -0.022 176.632 176.600 0.091 0.000 1.048 16 K CA 1.398 57.727 56.287 0.070 0.000 0.927 16 K CB 0.071 32.618 32.500 0.078 0.000 0.712 16 K HN 0.576 nan 8.250 nan 0.000 0.441 17 E N -0.345 119.940 120.200 0.142 0.000 2.359 17 E HA 0.164 4.514 4.350 -0.000 0.000 0.266 17 E C -1.090 175.643 176.600 0.222 0.000 0.920 17 E CA -0.597 55.901 56.400 0.164 0.000 0.788 17 E CB 2.095 31.909 29.700 0.189 0.000 1.279 17 E HN -0.183 nan 8.360 nan 0.000 0.438 18 T N 0.983 115.636 114.554 0.166 0.000 2.771 18 T HA 0.372 4.722 4.350 -0.000 0.000 0.291 18 T C -1.147 173.682 174.700 0.214 0.000 0.954 18 T CA -0.411 61.795 62.100 0.176 0.000 1.045 18 T CB -0.101 68.822 68.868 0.092 0.000 0.917 18 T HN 0.175 nan 8.240 nan 0.000 0.484 19 F N 3.377 123.342 119.950 0.025 0.000 2.404 19 F HA 0.456 4.983 4.527 -0.000 0.000 0.339 19 F C 1.005 176.817 175.800 0.020 0.000 1.105 19 F CA -0.478 57.533 58.000 0.018 0.000 1.087 19 F CB 1.852 40.865 39.000 0.021 0.000 1.143 19 F HN 0.429 nan 8.300 nan 0.000 0.491 20 T N 5.928 120.482 114.554 0.002 0.000 2.812 20 T HA 0.679 5.029 4.350 -0.000 0.000 0.282 20 T C -0.346 174.325 174.700 -0.048 0.000 0.990 20 T CA -0.457 61.633 62.100 -0.017 0.000 0.960 20 T CB 0.819 69.651 68.868 -0.061 0.000 0.948 20 T HN 0.492 nan 8.240 nan 0.000 0.438 21 I N -0.322 120.204 120.570 -0.074 0.000 3.206 21 I HA 0.830 5.000 4.170 -0.000 0.000 0.313 21 I C 1.356 177.360 176.117 -0.187 0.000 1.103 21 I CA -1.462 59.764 61.300 -0.122 0.000 0.985 21 I CB 1.219 39.148 38.000 -0.118 0.000 1.240 21 I HN 0.556 nan 8.210 nan 0.000 0.464 22 A N 1.948 124.652 122.820 -0.193 0.000 1.986 22 A HA -0.076 4.244 4.320 -0.000 0.000 0.220 22 A C 1.922 179.364 177.584 -0.237 0.000 1.171 22 A CA 1.776 53.697 52.037 -0.192 0.000 0.640 22 A CB -0.999 17.879 19.000 -0.203 0.000 0.811 22 A HN 0.753 nan 8.150 nan 0.000 0.451 23 L N -2.173 118.827 121.223 -0.371 0.000 2.418 23 L HA 0.305 4.644 4.340 -0.000 0.000 0.218 23 L C 1.309 177.772 176.870 -0.678 0.000 1.125 23 L CA 0.396 54.921 54.840 -0.525 0.000 0.835 23 L CB -0.426 41.210 42.059 -0.704 0.000 0.953 23 L HN 0.624 nan 8.230 nan 0.000 0.454 24 G N -0.567 107.884 108.800 -0.581 0.000 2.350 24 G HA2 0.189 4.149 3.960 -0.000 0.000 0.276 24 G HA3 0.189 4.149 3.960 -0.000 0.000 0.276 24 G C -1.047 173.793 174.900 -0.099 0.000 1.313 24 G CA -0.122 44.804 45.100 -0.291 0.000 0.903 24 G HN -0.026 nan 8.290 nan 0.000 0.490 25 T N -1.840 112.804 114.554 0.150 0.000 2.906 25 T HA 0.731 5.081 4.350 -0.000 0.000 0.295 25 T C -0.853 174.017 174.700 0.282 0.000 1.061 25 T CA -0.783 61.429 62.100 0.186 0.000 1.000 25 T CB 2.183 71.114 68.868 0.105 0.000 1.103 25 T HN 1.306 nan 8.240 nan 0.000 0.486 26 I N 2.652 123.367 120.570 0.241 0.000 2.509 26 I HA 0.446 4.616 4.170 -0.000 0.000 0.293 26 I C 0.319 176.511 176.117 0.125 0.000 1.020 26 I CA -0.971 60.429 61.300 0.168 0.000 1.088 26 I CB 2.126 40.214 38.000 0.148 0.000 1.267 26 I HN 1.074 nan 8.210 nan 0.000 0.430 27 E N 4.656 124.902 120.200 0.076 0.000 2.508 27 E HA 0.137 4.487 4.350 -0.000 0.000 0.217 27 E C -0.141 176.480 176.600 0.036 0.000 0.896 27 E CA 0.029 56.468 56.400 0.064 0.000 1.118 27 E CB 0.689 30.422 29.700 0.055 0.000 1.133 27 E HN 0.360 nan 8.360 nan 0.000 0.526 28 S N -0.130 115.579 115.700 0.015 0.000 2.536 28 S HA 0.666 5.136 4.470 -0.000 0.000 0.271 28 S C -1.514 173.071 174.600 -0.024 0.000 1.134 28 S CA -0.178 58.021 58.200 -0.003 0.000 0.897 28 S CB 1.554 64.753 63.200 -0.002 0.000 1.094 28 S HN 0.319 nan 8.310 nan 0.000 0.473 29 A N 3.577 126.378 122.820 -0.031 0.000 2.650 29 A HA 0.520 4.840 4.320 -0.000 0.000 0.320 29 A C -0.932 176.628 177.584 -0.040 0.000 1.466 29 A CA -0.379 51.630 52.037 -0.047 0.000 1.099 29 A CB -0.484 18.485 19.000 -0.052 0.000 1.136 29 A HN 0.731 nan 8.150 nan 0.000 0.532 30 D N 1.807 122.180 120.400 -0.046 0.000 2.280 30 D HA 0.531 5.171 4.640 -0.000 0.000 0.236 30 D C 0.191 176.465 176.300 -0.043 0.000 1.082 30 D CA 0.333 54.310 54.000 -0.039 0.000 0.834 30 D CB 1.453 42.230 40.800 -0.039 0.000 1.100 30 D HN 0.522 nan 8.370 nan 0.000 0.486 31 S N 0.267 115.948 115.700 -0.031 0.000 2.651 31 S HA 0.845 5.315 4.470 -0.000 0.000 0.279 31 S C -1.078 173.513 174.600 -0.015 0.000 1.148 31 S CA -1.177 57.007 58.200 -0.028 0.000 0.837 31 S CB 1.604 64.788 63.200 -0.028 0.000 1.138 31 S HN 0.365 nan 8.310 nan 0.000 0.478 32 A N 1.200 124.015 122.820 -0.010 0.000 2.249 32 A HA 0.718 5.038 4.320 -0.000 0.000 0.314 32 A C -0.430 177.165 177.584 0.018 0.000 1.290 32 A CA -0.752 51.286 52.037 0.002 0.000 0.893 32 A CB -0.316 18.683 19.000 -0.002 0.000 1.165 32 A HN 0.765 nan 8.150 nan 0.000 0.530 33 I N 3.432 124.020 120.570 0.029 0.000 2.331 33 I HA 0.343 4.513 4.170 -0.000 0.000 0.292 33 I C -0.514 175.642 176.117 0.065 0.000 0.998 33 I CA -0.551 60.780 61.300 0.051 0.000 1.267 33 I CB 1.622 39.656 38.000 0.056 0.000 1.386 33 I HN 0.299 nan 8.210 nan 0.000 0.476 34 V N 6.092 126.049 119.914 0.073 0.000 2.581 34 V HA 0.404 4.524 4.120 -0.000 0.000 0.303 34 V C -0.270 175.851 176.094 0.045 0.000 1.041 34 V CA -0.697 61.640 62.300 0.061 0.000 0.907 34 V CB 1.973 33.822 31.823 0.043 0.000 0.994 34 V HN 0.677 nan 8.190 nan 0.000 0.442 35 E N 4.070 124.281 120.200 0.017 0.000 2.279 35 E HA 0.477 4.827 4.350 -0.000 0.000 0.252 35 E C -1.263 175.311 176.600 -0.043 0.000 0.894 35 E CA -0.388 55.939 56.400 -0.122 0.000 0.785 35 E CB 2.345 31.961 29.700 -0.141 0.000 1.237 35 E HN 0.535 nan 8.360 nan 0.000 0.418 36 I N 2.630 123.129 120.570 -0.119 0.000 2.312 36 I HA 0.111 4.280 4.170 -0.000 0.000 0.291 36 I C 0.411 176.481 176.117 -0.078 0.000 1.031 36 I CA -0.158 61.108 61.300 -0.056 0.000 1.293 36 I CB 0.786 38.733 38.000 -0.087 0.000 1.403 36 I HN 0.450 nan 8.210 nan 0.000 0.484 37 E N 5.985 126.195 120.200 0.017 0.000 2.174 37 E HA 0.291 4.641 4.350 -0.000 0.000 0.282 37 E C -0.445 176.147 176.600 -0.013 0.000 0.992 37 E CA -0.536 55.861 56.400 -0.004 0.000 0.803 37 E CB 1.236 30.986 29.700 0.084 0.000 1.090 37 E HN 0.662 nan 8.360 nan 0.000 0.396 38 T N 1.252 115.784 114.554 -0.036 0.000 2.912 38 T HA 0.224 4.574 4.350 -0.000 0.000 0.280 38 T C 1.029 175.720 174.700 -0.015 0.000 0.989 38 T CA -0.816 61.265 62.100 -0.031 0.000 0.995 38 T CB 1.256 70.100 68.868 -0.040 0.000 1.077 38 T HN 0.400 nan 8.240 nan 0.000 0.531 39 E N 0.694 120.887 120.200 -0.011 0.000 2.204 39 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 39 E C 1.824 178.421 176.600 -0.005 0.000 0.990 39 E CA 1.308 57.705 56.400 -0.005 0.000 0.821 39 E CB -0.067 29.631 29.700 -0.004 0.000 0.750 39 E HN 0.949 nan 8.360 nan 0.000 0.477 40 E N -0.560 119.636 120.200 -0.006 0.000 2.489 40 E HA 0.149 4.499 4.350 -0.000 0.000 0.193 40 E C 1.129 177.724 176.600 -0.008 0.000 1.057 40 E CA 0.577 56.975 56.400 -0.004 0.000 0.866 40 E CB 0.255 29.956 29.700 0.001 0.000 0.916 40 E HN 0.163 nan 8.360 nan 0.000 0.500 41 G N 1.339 110.131 108.800 -0.014 0.000 2.213 41 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.236 41 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.236 41 G C 0.250 175.131 174.900 -0.030 0.000 0.991 41 G CA 0.072 45.161 45.100 -0.019 0.000 0.629 41 G HN 0.213 nan 8.290 nan 0.000 0.517 42 L N 1.137 122.341 121.223 -0.032 0.000 2.456 42 L HA 0.471 4.811 4.340 -0.000 0.000 0.272 42 L C 0.408 177.225 176.870 -0.088 0.000 1.189 42 L CA -0.203 54.609 54.840 -0.046 0.000 0.846 42 L CB 1.181 43.215 42.059 -0.041 0.000 1.111 42 L HN -0.009 nan 8.230 nan 0.000 0.475 43 V N 2.092 121.930 119.914 -0.126 0.000 2.531 43 V HA 0.543 4.663 4.120 -0.000 0.000 0.301 43 V C 0.456 176.310 176.094 -0.401 0.000 1.034 43 V CA -0.566 61.575 62.300 -0.265 0.000 0.865 43 V CB 1.649 33.280 31.823 -0.321 0.000 0.995 43 V HN 0.878 nan 8.190 nan 0.000 0.424 44 G N 3.035 111.599 108.800 -0.393 0.000 2.371 44 G HA2 0.621 4.581 3.960 -0.000 0.000 0.326 44 G HA3 0.621 4.581 3.960 -0.000 0.000 0.326 44 G C -1.500 173.116 174.900 -0.473 0.000 1.127 44 G CA -0.325 44.580 45.100 -0.324 0.000 0.885 44 G HN 0.505 nan 8.290 nan 0.000 0.477 45 Y N 0.273 120.563 120.300 -0.015 0.000 2.341 45 Y HA 0.639 5.188 4.550 -0.000 0.000 0.337 45 Y C 0.839 176.740 175.900 0.002 0.000 1.014 45 Y CA -0.263 57.834 58.100 -0.005 0.000 1.111 45 Y CB 2.501 40.958 38.460 -0.004 0.000 1.194 45 Y HN 0.761 nan 8.280 nan 0.000 0.462 46 G N 1.377 110.255 108.800 0.129 0.000 2.680 46 G HA2 0.653 4.613 3.960 -0.000 0.000 0.290 46 G HA3 0.653 4.613 3.960 -0.000 0.000 0.290 46 G C -1.922 173.022 174.900 0.074 0.000 1.355 46 G CA -0.801 44.348 45.100 0.082 0.000 0.903 46 G HN 0.530 nan 8.290 nan 0.000 0.474 47 E N -1.118 119.110 120.200 0.048 0.000 2.372 47 E HA 0.571 4.921 4.350 -0.000 0.000 0.279 47 E C -1.046 175.563 176.600 0.015 0.000 0.946 47 E CA -1.015 55.404 56.400 0.031 0.000 0.769 47 E CB 2.043 31.758 29.700 0.024 0.000 1.230 47 E HN 0.854 nan 8.360 nan 0.000 0.442 48 G N 1.151 109.955 108.800 0.006 0.000 2.728 48 G HA2 0.549 4.509 3.960 -0.000 0.000 0.296 48 G HA3 0.549 4.509 3.960 -0.000 0.000 0.296 48 G C -0.508 174.377 174.900 -0.026 0.000 1.401 48 G CA -0.495 44.600 45.100 -0.008 0.000 1.007 48 G HN 0.416 nan 8.290 nan 0.000 0.527 49 G N 3.869 112.645 108.800 -0.040 0.000 2.800 49 G HA2 0.598 4.558 3.960 -0.000 0.000 0.340 49 G HA3 0.598 4.558 3.960 -0.000 0.000 0.340 49 G C -2.345 172.513 174.900 -0.071 0.000 1.089 49 G CA -1.308 43.758 45.100 -0.057 0.000 1.144 49 G HN 0.428 nan 8.290 nan 0.000 0.461 50 P HA 0.228 nan 4.420 nan 0.000 0.282 50 P C 0.272 177.501 177.300 -0.118 0.000 1.274 50 P CA 0.002 63.055 63.100 -0.078 0.000 0.770 50 P CB 1.893 33.554 31.700 -0.065 0.000 0.867 51 G N 3.729 112.451 108.800 -0.130 0.000 2.428 51 G HA2 0.209 4.168 3.960 -0.000 0.000 0.320 51 G HA3 0.209 4.168 3.960 -0.000 0.000 0.320 51 G C 0.862 175.629 174.900 -0.221 0.000 1.098 51 G CA -0.643 44.303 45.100 -0.257 0.000 0.984 51 G HN 0.565 nan 8.290 nan 0.000 0.444 52 I N 2.677 123.077 120.570 -0.283 0.000 2.208 52 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 52 I C 2.004 178.119 176.117 -0.004 0.000 1.097 52 I CA 1.211 62.438 61.300 -0.123 0.000 1.363 52 I CB 0.108 38.046 38.000 -0.103 0.000 1.051 52 I HN 0.675 nan 8.210 nan 0.000 0.413 53 F N -1.109 118.873 119.950 0.053 0.000 2.731 53 F HA 0.205 4.732 4.527 0.000 0.000 0.304 53 F C 1.366 177.210 175.800 0.073 0.000 1.133 53 F CA -0.335 57.697 58.000 0.053 0.000 1.380 53 F CB -0.228 38.792 39.000 0.034 0.000 1.079 53 F HN -0.096 nan 8.300 nan 0.000 0.550 54 I N 0.734 121.515 120.570 0.351 0.000 3.518 54 I HA -0.020 4.149 4.170 -0.000 0.000 0.260 54 I C 2.243 178.587 176.117 0.378 0.000 1.148 54 I CA 1.465 62.964 61.300 0.331 0.000 1.440 54 I CB -0.637 37.490 38.000 0.212 0.000 1.485 54 I HN 0.257 nan 8.210 nan 0.000 0.456 55 T N -2.471 112.279 114.554 0.327 0.000 2.985 55 T HA 0.352 4.702 4.350 -0.000 0.000 0.254 55 T C 1.503 176.424 174.700 0.369 0.000 1.021 55 T CA 0.735 63.133 62.100 0.497 0.000 0.957 55 T CB 0.864 70.026 68.868 0.490 0.000 1.047 55 T HN 0.487 nan 8.240 nan 0.000 0.511 56 G N 1.396 110.324 108.800 0.213 0.000 2.199 56 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.254 56 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.254 56 G C -0.155 174.812 174.900 0.112 0.000 0.982 56 G CA 0.097 45.289 45.100 0.154 0.000 0.632 56 G HN 0.663 nan 8.290 nan 0.000 0.529 57 E N 1.471 121.732 120.200 0.101 0.000 2.392 57 E HA 0.465 4.814 4.350 -0.000 0.000 0.264 57 E C 0.862 177.454 176.600 -0.014 0.000 1.024 57 E CA 0.737 57.154 56.400 0.028 0.000 0.903 57 E CB 0.641 30.328 29.700 -0.020 0.000 0.963 57 E HN 0.487 nan 8.360 nan 0.000 0.432 58 T N -0.474 114.067 114.554 -0.022 0.000 2.926 58 T HA 0.245 4.595 4.350 -0.000 0.000 0.289 58 T C 0.630 175.306 174.700 -0.041 0.000 1.054 58 T CA -0.932 61.147 62.100 -0.035 0.000 1.015 58 T CB 1.091 69.945 68.868 -0.023 0.000 1.167 58 T HN 0.295 nan 8.240 nan 0.000 0.526 59 L N 1.539 122.737 121.223 -0.042 0.000 1.994 59 L HA 0.166 4.506 4.340 -0.000 0.000 0.208 59 L C 2.821 179.670 176.870 -0.036 0.000 1.071 59 L CA 2.560 57.376 54.840 -0.039 0.000 0.745 59 L CB -1.471 40.566 42.059 -0.035 0.000 0.892 59 L HN 0.948 nan 8.230 nan 0.000 0.431 60 A N -0.641 122.160 122.820 -0.032 0.000 1.908 60 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 60 A C 2.322 179.881 177.584 -0.042 0.000 1.181 60 A CA 1.724 53.741 52.037 -0.033 0.000 0.627 60 A CB -1.598 17.386 19.000 -0.026 0.000 0.818 60 A HN 0.553 nan 8.150 nan 0.000 0.445 61 G N -1.362 107.414 108.800 -0.041 0.000 2.402 61 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.216 61 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.216 61 G C 1.569 176.424 174.900 -0.075 0.000 1.162 61 G CA 1.592 46.661 45.100 -0.051 0.000 0.777 61 G HN 0.434 nan 8.290 nan 0.000 0.539 62 T N 1.458 115.972 114.554 -0.066 0.000 2.777 62 T HA -0.019 4.331 4.350 -0.000 0.000 0.266 62 T C 2.436 177.088 174.700 -0.079 0.000 1.040 62 T CA 0.834 62.891 62.100 -0.072 0.000 1.141 62 T CB -0.207 68.631 68.868 -0.050 0.000 0.868 62 T HN 0.133 nan 8.240 nan 0.000 0.444 63 L N 0.746 121.932 121.223 -0.062 0.000 2.012 63 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 63 L C 2.821 179.640 176.870 -0.086 0.000 1.073 63 L CA 1.718 56.524 54.840 -0.057 0.000 0.748 63 L CB -0.543 41.491 42.059 -0.041 0.000 0.891 63 L HN 0.365 nan 8.230 nan 0.000 0.431 64 E N -0.395 119.748 120.200 -0.095 0.000 2.110 64 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 64 E C 1.930 178.416 176.600 -0.190 0.000 0.988 64 E CA 1.838 58.170 56.400 -0.114 0.000 0.804 64 E CB 0.087 29.730 29.700 -0.094 0.000 0.745 64 E HN 0.391 nan 8.360 nan 0.000 0.458 65 T N 0.963 115.365 114.554 -0.253 0.000 2.812 65 T HA -0.053 4.297 4.350 -0.000 0.000 0.264 65 T C 1.869 176.175 174.700 -0.657 0.000 1.042 65 T CA 1.135 62.938 62.100 -0.496 0.000 1.140 65 T CB -0.150 68.425 68.868 -0.489 0.000 0.870 65 T HN 0.187 nan 8.240 nan 0.000 0.445 66 I N 1.247 121.628 120.570 -0.314 0.000 2.264 66 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 66 I C 2.589 178.659 176.117 -0.078 0.000 1.111 66 I CA 1.406 62.647 61.300 -0.097 0.000 1.382 66 I CB -0.419 37.582 38.000 0.002 0.000 1.060 66 I HN 0.360 nan 8.210 nan 0.000 0.418 67 E N 0.710 120.840 120.200 -0.116 0.000 2.110 67 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 67 E C 2.345 178.894 176.600 -0.085 0.000 0.988 67 E CA 1.073 57.424 56.400 -0.082 0.000 0.804 67 E CB -0.114 29.538 29.700 -0.080 0.000 0.745 67 E HN 0.518 nan 8.360 nan 0.000 0.458 68 L N 0.113 121.238 121.223 -0.163 0.000 2.056 68 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 68 L C 2.369 179.241 176.870 0.003 0.000 1.078 68 L CA 0.811 55.575 54.840 -0.128 0.000 0.749 68 L CB -0.403 41.522 42.059 -0.224 0.000 0.901 68 L HN 0.068 nan 8.230 nan 0.000 0.433 69 F N 0.649 120.571 119.950 -0.046 0.000 2.051 69 F HA -0.114 4.413 4.527 -0.000 0.000 0.296 69 F C 2.612 178.375 175.800 -0.063 0.000 1.122 69 F CA 1.080 59.047 58.000 -0.055 0.000 1.201 69 F CB -1.724 37.238 39.000 -0.063 0.000 0.978 69 F HN 0.023 nan 8.300 nan 0.000 0.472 70 G N -0.387 108.500 108.800 0.144 0.000 2.513 70 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 70 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 70 G C 1.534 176.433 174.900 -0.001 0.000 1.160 70 G CA 0.910 46.030 45.100 0.034 0.000 0.767 70 G HN 0.280 nan 8.290 nan 0.000 0.571 71 Q N 0.215 120.014 119.800 -0.002 0.000 2.297 71 Q HA 0.152 4.492 4.340 -0.000 0.000 0.204 71 Q C 2.690 178.688 176.000 -0.002 0.000 0.962 71 Q CA 1.116 56.909 55.803 -0.016 0.000 0.879 71 Q CB -0.414 28.310 28.738 -0.023 0.000 0.947 71 Q HN 0.519 nan 8.270 nan 0.000 0.462 72 A N 0.891 123.726 122.820 0.025 0.000 2.081 72 A HA 0.027 4.346 4.320 -0.000 0.000 0.214 72 A C 1.863 179.447 177.584 0.000 0.000 1.158 72 A CA 0.448 52.499 52.037 0.024 0.000 0.724 72 A CB -0.325 18.712 19.000 0.061 0.000 0.826 72 A HN 0.432 nan 8.150 nan 0.000 0.463 73 I N -3.204 117.360 120.570 -0.010 0.000 3.883 73 I HA 0.335 4.505 4.170 -0.000 0.000 0.326 73 I C -0.029 176.064 176.117 -0.040 0.000 1.283 73 I CA -0.348 60.928 61.300 -0.040 0.000 1.161 73 I CB -0.112 37.847 38.000 -0.067 0.000 1.012 73 I HN -0.032 nan 8.210 nan 0.000 0.421 74 I N 3.601 124.151 120.570 -0.033 0.000 2.683 74 I HA 0.106 4.276 4.170 -0.000 0.000 0.286 74 I C 1.484 177.583 176.117 -0.029 0.000 1.175 74 I CA 1.433 62.712 61.300 -0.035 0.000 1.429 74 I CB 0.330 38.309 38.000 -0.035 0.000 1.371 74 I HN 0.572 nan 8.210 nan 0.000 0.569 75 G N 5.226 114.009 108.800 -0.029 0.000 2.194 75 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.236 75 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.236 75 G C 0.065 174.951 174.900 -0.023 0.000 0.987 75 G CA -0.500 44.587 45.100 -0.022 0.000 0.635 75 G HN 0.455 nan 8.290 nan 0.000 0.520 76 L N 0.600 121.803 121.223 -0.032 0.000 2.379 76 L HA 0.469 4.809 4.340 -0.000 0.000 0.269 76 L C 0.473 177.322 176.870 -0.035 0.000 1.084 76 L CA -1.098 53.720 54.840 -0.035 0.000 0.802 76 L CB 1.029 43.057 42.059 -0.051 0.000 1.175 76 L HN 0.132 nan 8.230 nan 0.000 0.448 77 N N 2.176 120.864 118.700 -0.020 0.000 2.458 77 N HA 0.163 4.903 4.740 -0.000 0.000 0.270 77 N C -1.976 173.508 175.510 -0.042 0.000 1.102 77 N CA -1.771 51.281 53.050 0.004 0.000 0.967 77 N CB 1.734 40.257 38.487 0.060 0.000 1.078 77 N HN 0.231 nan 8.380 nan 0.000 0.471 78 P HA -0.058 nan 4.420 nan 0.000 0.221 78 P C 0.694 177.795 177.300 -0.331 0.000 1.145 78 P CA 1.049 64.000 63.100 -0.249 0.000 0.795 78 P CB 0.036 31.538 31.700 -0.331 0.000 0.775 79 F N -1.299 118.566 119.950 -0.142 0.000 2.456 79 F HA 0.000 4.527 4.527 -0.000 0.000 0.298 79 F C 1.448 177.164 175.800 -0.140 0.000 1.104 79 F CA 0.726 58.635 58.000 -0.153 0.000 1.435 79 F CB -0.723 38.212 39.000 -0.107 0.000 1.078 79 F HN -0.117 nan 8.300 nan 0.000 0.546 80 N N 1.304 120.023 118.700 0.030 0.000 3.259 80 N HA -0.030 4.710 4.740 -0.000 0.000 0.308 80 N C 1.412 176.871 175.510 -0.086 0.000 1.334 80 N CA 0.110 53.152 53.050 -0.014 0.000 1.202 80 N CB -0.522 37.957 38.487 -0.014 0.000 1.485 80 N HN 0.168 nan 8.380 nan 0.000 0.549 81 I N 0.478 120.971 120.570 -0.129 0.000 2.423 81 I HA -0.184 3.986 4.170 -0.000 0.000 0.254 81 I C 1.814 177.791 176.117 -0.233 0.000 1.151 81 I CA 1.337 62.520 61.300 -0.195 0.000 1.421 81 I CB 0.170 38.039 38.000 -0.218 0.000 1.079 81 I HN 0.266 nan 8.210 nan 0.000 0.431 82 E N 0.427 120.528 120.200 -0.164 0.000 2.047 82 E HA -0.280 4.070 4.350 -0.000 0.000 0.191 82 E C 2.155 178.720 176.600 -0.059 0.000 0.987 82 E CA 1.279 57.614 56.400 -0.109 0.000 0.799 82 E CB -0.304 29.393 29.700 -0.004 0.000 0.752 82 E HN 0.538 nan 8.360 nan 0.000 0.449 83 K N 0.529 120.895 120.400 -0.057 0.000 2.155 83 K HA -0.081 4.239 4.320 -0.000 0.000 0.203 83 K C 2.105 178.655 176.600 -0.083 0.000 1.052 83 K CA 0.459 56.717 56.287 -0.048 0.000 0.948 83 K CB 0.093 32.569 32.500 -0.039 0.000 0.728 83 K HN -0.040 nan 8.250 nan 0.000 0.448 84 I N 1.443 121.932 120.570 -0.135 0.000 2.163 84 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 84 I C 2.292 178.235 176.117 -0.290 0.000 1.085 84 I CA 1.649 62.816 61.300 -0.223 0.000 1.347 84 I CB -1.489 36.339 38.000 -0.287 0.000 1.044 84 I HN 0.338 nan 8.210 nan 0.000 0.408 85 H N 0.290 119.242 119.070 -0.198 0.000 2.423 85 H HA -0.116 4.440 4.556 -0.000 0.000 0.297 85 H C 2.137 177.402 175.328 -0.105 0.000 1.075 85 H CA 1.335 57.285 56.048 -0.163 0.000 1.342 85 H CB 0.144 29.834 29.762 -0.120 0.000 1.395 85 H HN 0.473 nan 8.280 nan 0.000 0.530 86 E N 0.825 121.040 120.200 0.025 0.000 2.051 86 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 86 E C 2.252 178.849 176.600 -0.005 0.000 0.991 86 E CA 1.148 57.560 56.400 0.021 0.000 0.799 86 E CB 0.193 29.901 29.700 0.013 0.000 0.748 86 E HN 0.099 nan 8.360 nan 0.000 0.449 87 V N 1.138 121.025 119.914 -0.045 0.000 2.407 87 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 87 V C 2.441 178.507 176.094 -0.046 0.000 1.055 87 V CA 1.836 64.113 62.300 -0.039 0.000 1.049 87 V CB -0.384 31.405 31.823 -0.058 0.000 0.662 87 V HN 0.388 nan 8.190 nan 0.000 0.455 88 M N -0.627 118.857 119.600 -0.193 0.000 2.200 88 M HA -0.123 4.357 4.480 -0.000 0.000 0.265 88 M C 1.859 178.143 176.300 -0.027 0.000 1.066 88 M CA 1.476 56.557 55.300 -0.365 0.000 1.127 88 M CB -0.580 31.446 32.600 -0.957 0.000 1.379 88 M HN 0.308 nan 8.290 nan 0.000 0.420 89 D N 0.487 120.892 120.400 0.007 0.000 2.219 89 D HA -0.121 4.519 4.640 -0.000 0.000 0.205 89 D C 1.832 178.192 176.300 0.100 0.000 0.970 89 D CA 1.097 55.148 54.000 0.086 0.000 0.851 89 D CB -0.185 40.668 40.800 0.088 0.000 0.943 89 D HN 0.342 nan 8.370 nan 0.000 0.488 90 K N 0.412 120.860 120.400 0.081 0.000 2.155 90 K HA 0.013 4.332 4.320 -0.000 0.000 0.203 90 K C 2.059 178.720 176.600 0.101 0.000 1.052 90 K CA 0.419 56.752 56.287 0.077 0.000 0.948 90 K CB 0.115 32.648 32.500 0.055 0.000 0.728 90 K HN 0.058 nan 8.250 nan 0.000 0.448 91 I N -0.151 120.511 120.570 0.153 0.000 2.333 91 I HA -0.102 4.068 4.170 -0.000 0.000 0.246 91 I C 0.947 177.164 176.117 0.166 0.000 1.106 91 I CA 0.400 61.808 61.300 0.180 0.000 1.411 91 I CB 0.294 38.478 38.000 0.307 0.000 1.082 91 I HN 0.018 nan 8.210 nan 0.000 0.420 92 S N -0.505 115.338 115.700 0.238 0.000 2.557 92 S HA 0.599 5.069 4.470 -0.000 0.000 0.291 92 S C 0.455 175.166 174.600 0.186 0.000 1.116 92 S CA -0.367 57.944 58.200 0.186 0.000 0.992 92 S CB 1.841 65.163 63.200 0.204 0.000 1.028 92 S HN 0.189 nan 8.310 nan 0.000 0.484 93 A N 3.572 126.490 122.820 0.164 0.000 2.066 93 A HA 0.371 4.691 4.320 -0.000 0.000 0.218 93 A C 0.226 177.983 177.584 0.289 0.000 1.157 93 A CA 0.636 52.780 52.037 0.178 0.000 0.670 93 A CB -0.205 18.875 19.000 0.133 0.000 0.804 93 A HN 0.990 nan 8.150 nan 0.000 0.453 94 F N -1.805 118.200 119.950 0.091 0.000 2.749 94 F HA 0.513 5.040 4.527 0.000 0.000 0.339 94 F C -0.634 175.234 175.800 0.115 0.000 1.211 94 F CA -0.421 57.638 58.000 0.097 0.000 1.099 94 F CB 1.097 40.133 39.000 0.061 0.000 1.359 94 F HN 0.181 nan 8.300 nan 0.000 0.549 95 A N 7.441 130.000 122.820 -0.435 0.000 2.883 95 A HA 0.349 4.669 4.320 -0.000 0.000 0.238 95 A C -2.531 174.927 177.584 -0.209 0.000 1.307 95 A CA -0.433 51.398 52.037 -0.342 0.000 1.267 95 A CB -0.286 18.690 19.000 -0.041 0.000 1.294 95 A HN 0.390 nan 8.150 nan 0.000 0.834 96 P HA -0.209 nan 4.420 nan 0.000 0.216 96 P C 1.596 178.863 177.300 -0.056 0.000 1.150 96 P CA 2.019 65.047 63.100 -0.119 0.000 0.837 96 P CB 0.225 31.871 31.700 -0.090 0.000 0.786 97 A N 0.710 123.478 122.820 -0.087 0.000 1.877 97 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 97 A C 2.573 180.164 177.584 0.012 0.000 1.186 97 A CA 2.309 54.321 52.037 -0.042 0.000 0.620 97 A CB -1.572 17.393 19.000 -0.059 0.000 0.822 97 A HN 0.246 nan 8.150 nan 0.000 0.443 98 A N -0.074 122.775 122.820 0.047 0.000 1.877 98 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 98 A C 2.103 179.842 177.584 0.259 0.000 1.186 98 A CA 1.794 53.932 52.037 0.169 0.000 0.620 98 A CB -0.459 18.653 19.000 0.186 0.000 0.822 98 A HN 0.545 nan 8.150 nan 0.000 0.443 99 K N -0.216 120.306 120.400 0.202 0.000 2.147 99 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 99 K C 2.194 178.788 176.600 -0.011 0.000 1.049 99 K CA 1.009 57.279 56.287 -0.028 0.000 0.936 99 K CB -0.283 32.203 32.500 -0.023 0.000 0.722 99 K HN 0.442 nan 8.250 nan 0.000 0.446 100 A N 1.584 124.428 122.820 0.039 0.000 1.930 100 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 100 A C 2.380 179.980 177.584 0.028 0.000 1.175 100 A CA 1.528 53.588 52.037 0.038 0.000 0.627 100 A CB -0.538 18.472 19.000 0.017 0.000 0.815 100 A HN 0.301 nan 8.150 nan 0.000 0.443 101 A N 0.218 123.058 122.820 0.033 0.000 1.877 101 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 101 A C 2.018 179.615 177.584 0.023 0.000 1.186 101 A CA 1.690 53.749 52.037 0.036 0.000 0.620 101 A CB -0.473 18.557 19.000 0.050 0.000 0.822 101 A HN 0.403 nan 8.150 nan 0.000 0.443 102 I N 0.335 120.904 120.570 -0.000 0.000 2.202 102 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 102 I C 2.318 178.393 176.117 -0.070 0.000 1.091 102 I CA 1.733 62.999 61.300 -0.057 0.000 1.368 102 I CB -1.369 36.544 38.000 -0.145 0.000 1.058 102 I HN 0.503 nan 8.210 nan 0.000 0.410 103 D N 1.460 121.824 120.400 -0.061 0.000 2.092 103 D HA -0.212 4.428 4.640 -0.000 0.000 0.193 103 D C 2.317 178.722 176.300 0.174 0.000 0.994 103 D CA 1.568 55.606 54.000 0.064 0.000 0.828 103 D CB 0.061 40.962 40.800 0.168 0.000 0.963 103 D HN 0.292 nan 8.370 nan 0.000 0.450 104 I N 1.287 121.915 120.570 0.096 0.000 2.163 104 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 104 I C 2.821 178.993 176.117 0.092 0.000 1.085 104 I CA 1.234 62.587 61.300 0.089 0.000 1.347 104 I CB -0.397 37.632 38.000 0.049 0.000 1.044 104 I HN 0.035 nan 8.210 nan 0.000 0.408 105 A N -0.098 122.747 122.820 0.043 0.000 1.908 105 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 105 A C 2.450 180.006 177.584 -0.047 0.000 1.181 105 A CA 1.975 54.008 52.037 -0.007 0.000 0.627 105 A CB -1.216 17.761 19.000 -0.040 0.000 0.818 105 A HN 0.560 nan 8.150 nan 0.000 0.445 106 C N -2.420 116.852 119.300 -0.048 0.000 2.446 106 C HA -0.069 4.391 4.460 -0.000 0.000 0.277 106 C C 2.491 177.352 174.990 -0.214 0.000 1.275 106 C CA 0.893 59.818 59.018 -0.155 0.000 1.727 106 C CB -1.611 26.020 27.740 -0.182 0.000 2.010 106 C HN 0.704 nan 8.230 nan 0.000 0.486 107 Y N 1.088 121.306 120.300 -0.136 0.000 2.242 107 Y HA -0.160 4.390 4.550 -0.000 0.000 0.291 107 Y C 2.235 178.045 175.900 -0.150 0.000 1.137 107 Y CA 2.096 60.117 58.100 -0.131 0.000 1.181 107 Y CB -0.553 37.873 38.460 -0.058 0.000 0.989 107 Y HN 0.352 nan 8.280 nan 0.000 0.527 108 D N 0.004 120.423 120.400 0.031 0.000 2.117 108 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 108 D C 1.994 178.245 176.300 -0.082 0.000 0.987 108 D CA 1.314 55.303 54.000 -0.017 0.000 0.829 108 D CB -0.275 40.547 40.800 0.036 0.000 0.961 108 D HN 0.297 nan 8.370 nan 0.000 0.460 109 L N -0.430 120.707 121.223 -0.144 0.000 2.017 109 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 109 L C 2.769 179.467 176.870 -0.286 0.000 1.073 109 L CA 0.997 55.718 54.840 -0.199 0.000 0.745 109 L CB -0.404 41.512 42.059 -0.239 0.000 0.894 109 L HN 0.163 nan 8.230 nan 0.000 0.432 110 M N -0.591 118.722 119.600 -0.479 0.000 2.106 110 M HA -0.190 4.290 4.480 -0.000 0.000 0.259 110 M C 2.268 178.467 176.300 -0.167 0.000 1.068 110 M CA 2.015 56.907 55.300 -0.680 0.000 1.100 110 M CB -0.953 31.198 32.600 -0.749 0.000 1.351 110 M HN 0.395 nan 8.290 nan 0.000 0.404 111 G N -0.362 108.367 108.800 -0.118 0.000 2.418 111 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 111 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 111 G C 1.389 176.268 174.900 -0.034 0.000 1.158 111 G CA 0.526 45.590 45.100 -0.060 0.000 0.771 111 G HN 0.505 nan 8.290 nan 0.000 0.545 112 Q N -0.136 119.639 119.800 -0.042 0.000 2.016 112 Q HA -0.051 4.289 4.340 -0.000 0.000 0.200 112 Q C 2.490 178.499 176.000 0.016 0.000 0.978 112 Q CA 1.404 57.198 55.803 -0.014 0.000 0.833 112 Q CB -0.182 28.546 28.738 -0.018 0.000 0.895 112 Q HN 0.333 nan 8.270 nan 0.000 0.427 113 K N 1.158 121.578 120.400 0.032 0.000 2.152 113 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 113 K C 1.597 178.276 176.600 0.132 0.000 1.048 113 K CA 1.550 57.900 56.287 0.106 0.000 0.933 113 K CB -0.298 32.331 32.500 0.215 0.000 0.721 113 K HN 0.205 nan 8.250 nan 0.000 0.447 114 A N -0.181 122.731 122.820 0.152 0.000 2.178 114 A HA 0.073 4.393 4.320 -0.000 0.000 0.211 114 A C -0.101 177.510 177.584 0.045 0.000 1.157 114 A CA 0.572 52.675 52.037 0.109 0.000 0.780 114 A CB -0.200 18.887 19.000 0.145 0.000 0.828 114 A HN 0.469 nan 8.150 nan 0.000 0.476 115 Q N -1.366 118.452 119.800 0.030 0.000 2.460 115 Q HA -0.150 4.190 4.340 -0.000 0.000 0.311 115 Q C -1.209 174.786 176.000 -0.008 0.000 1.396 115 Q CA 0.688 56.496 55.803 0.009 0.000 0.838 115 Q CB -1.832 26.913 28.738 0.012 0.000 1.140 115 Q HN 0.641 nan 8.270 nan 0.000 0.415 116 L N -1.300 119.905 121.223 -0.029 0.000 2.466 116 L HA 0.617 4.957 4.340 -0.000 0.000 0.258 116 L C -2.420 174.365 176.870 -0.143 0.000 0.973 116 L CA -2.463 52.334 54.840 -0.072 0.000 0.826 116 L CB 2.141 44.167 42.059 -0.055 0.000 1.372 116 L HN -0.160 nan 8.230 nan 0.000 0.409 117 P HA 0.076 nan 4.420 nan 0.000 0.270 117 P C 0.742 177.790 177.300 -0.421 0.000 1.223 117 P CA -0.197 62.687 63.100 -0.360 0.000 0.785 117 P CB 0.849 32.170 31.700 -0.631 0.000 0.923 118 L N 2.127 123.066 121.223 -0.474 0.000 2.042 118 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 118 L C 2.218 179.067 176.870 -0.035 0.000 1.076 118 L CA 1.884 56.532 54.840 -0.320 0.000 0.749 118 L CB -0.712 40.993 42.059 -0.590 0.000 0.893 118 L HN 0.508 nan 8.230 nan 0.000 0.432 119 Y N -1.061 119.420 120.300 0.302 0.000 2.384 119 Y HA -0.219 4.331 4.550 -0.000 0.000 0.289 119 Y C 2.317 178.312 175.900 0.158 0.000 1.152 119 Y CA 0.612 58.863 58.100 0.251 0.000 1.258 119 Y CB -1.111 37.502 38.460 0.255 0.000 0.979 119 Y HN 0.214 nan 8.280 nan 0.000 0.549 120 Q N 0.651 120.412 119.800 -0.065 0.000 2.297 120 Q HA 0.076 4.416 4.340 -0.000 0.000 0.204 120 Q C 1.970 178.019 176.000 0.083 0.000 0.962 120 Q CA 0.959 56.789 55.803 0.046 0.000 0.879 120 Q CB 0.020 28.698 28.738 -0.100 0.000 0.947 120 Q HN 0.634 nan 8.270 nan 0.000 0.462 121 L N -0.417 120.853 121.223 0.078 0.000 2.554 121 L HA 0.106 4.446 4.340 -0.000 0.000 0.225 121 L C 1.477 178.443 176.870 0.161 0.000 1.104 121 L CA 0.165 55.075 54.840 0.117 0.000 0.866 121 L CB 0.170 42.302 42.059 0.122 0.000 1.047 121 L HN 0.076 nan 8.230 nan 0.000 0.468 122 L N -0.979 120.347 121.223 0.172 0.000 2.667 122 L HA 0.371 4.711 4.340 -0.000 0.000 0.232 122 L C 1.282 178.239 176.870 0.146 0.000 1.138 122 L CA 0.524 55.462 54.840 0.163 0.000 0.921 122 L CB 0.351 42.501 42.059 0.151 0.000 1.180 122 L HN 0.340 nan 8.230 nan 0.000 0.487 123 G N -1.068 107.827 108.800 0.158 0.000 3.134 123 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.195 123 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.195 123 G C 0.914 175.932 174.900 0.196 0.000 1.054 123 G CA -0.164 45.027 45.100 0.151 0.000 0.828 123 G HN 0.316 nan 8.290 nan 0.000 0.462 124 G N -0.226 108.727 108.800 0.254 0.000 2.283 124 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.280 124 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.280 124 G C 0.765 175.801 174.900 0.226 0.000 1.029 124 G CA 1.284 46.559 45.100 0.292 0.000 0.840 124 G HN 1.484 nan 8.290 nan 0.000 0.505 125 Y N 0.249 120.591 120.300 0.070 0.000 2.314 125 Y HA 0.239 4.789 4.550 -0.000 0.000 0.293 125 Y C 1.245 177.135 175.900 -0.016 0.000 1.129 125 Y CA 1.613 59.729 58.100 0.026 0.000 1.201 125 Y CB 0.489 38.959 38.460 0.017 0.000 0.999 125 Y HN 0.394 nan 8.280 nan 0.000 0.541 126 D N -2.069 118.318 120.400 -0.022 0.000 2.692 126 D HA 0.112 4.752 4.640 -0.000 0.000 0.303 126 D C -1.081 174.970 176.300 -0.414 0.000 1.278 126 D CA -0.150 53.734 54.000 -0.194 0.000 0.852 126 D CB 0.911 41.632 40.800 -0.132 0.000 1.375 126 D HN 0.174 nan 8.370 nan 0.000 0.453 127 N N -0.476 117.908 118.700 -0.526 0.000 2.240 127 N HA 0.128 4.868 4.740 -0.000 0.000 0.240 127 N C -0.621 174.605 175.510 -0.473 0.000 1.277 127 N CA -0.285 52.198 53.050 -0.945 0.000 0.873 127 N CB 0.545 38.511 38.487 -0.868 0.000 1.222 127 N HN 0.443 nan 8.380 nan 0.000 0.507 128 Q N -1.563 118.065 119.800 -0.287 0.000 2.534 128 Q HA 0.701 5.041 4.340 -0.000 0.000 0.290 128 Q C -1.929 174.008 176.000 -0.106 0.000 0.991 128 Q CA -1.166 54.537 55.803 -0.167 0.000 0.783 128 Q CB 2.148 30.813 28.738 -0.122 0.000 1.470 128 Q HN -0.072 nan 8.270 nan 0.000 0.406 129 V N 1.386 121.261 119.914 -0.064 0.000 3.012 129 V HA 0.575 4.695 4.120 -0.000 0.000 0.307 129 V C -1.712 174.384 176.094 0.004 0.000 1.166 129 V CA -0.791 61.495 62.300 -0.024 0.000 0.974 129 V CB 2.220 34.032 31.823 -0.018 0.000 1.040 129 V HN 0.839 nan 8.190 nan 0.000 0.428 130 I N 5.553 126.136 120.570 0.022 0.000 2.312 130 I HA 0.453 4.623 4.170 -0.000 0.000 0.290 130 I C 0.378 176.547 176.117 0.085 0.000 1.008 130 I CA -0.192 61.137 61.300 0.048 0.000 1.226 130 I CB 1.830 39.853 38.000 0.038 0.000 1.371 130 I HN 0.803 nan 8.210 nan 0.000 0.468 131 T N 0.904 115.544 114.554 0.144 0.000 2.925 131 T HA 0.488 4.838 4.350 -0.000 0.000 0.285 131 T C -0.332 174.540 174.700 0.286 0.000 1.021 131 T CA -0.992 61.212 62.100 0.174 0.000 1.042 131 T CB 1.954 70.920 68.868 0.163 0.000 1.037 131 T HN 0.545 nan 8.240 nan 0.000 0.481 132 D N 1.056 121.569 120.400 0.187 0.000 2.469 132 D HA 0.530 5.170 4.640 -0.000 0.000 0.278 132 D C -0.342 175.986 176.300 0.047 0.000 1.231 132 D CA -0.941 53.162 54.000 0.171 0.000 1.075 132 D CB 0.487 41.330 40.800 0.071 0.000 1.121 132 D HN 0.744 nan 8.370 nan 0.000 0.571 133 I N -1.701 118.763 120.570 -0.177 0.000 2.722 133 I HA 0.306 4.475 4.170 -0.000 0.000 0.295 133 I C -1.227 174.807 176.117 -0.138 0.000 1.161 133 I CA -0.534 60.579 61.300 -0.312 0.000 1.032 133 I CB 2.118 39.557 38.000 -0.934 0.000 1.244 133 I HN 0.338 nan 8.210 nan 0.000 0.421 134 T N 7.528 122.065 114.554 -0.027 0.000 2.837 134 T HA 0.548 4.898 4.350 -0.000 0.000 0.285 134 T C -0.656 174.150 174.700 0.176 0.000 0.984 134 T CA -0.398 61.749 62.100 0.079 0.000 1.049 134 T CB 0.942 69.892 68.868 0.137 0.000 0.947 134 T HN 0.371 nan 8.240 nan 0.000 0.472 135 L N 1.139 122.391 121.223 0.047 0.000 2.319 135 L HA 0.777 5.116 4.340 -0.000 0.000 0.281 135 L C 0.641 177.411 176.870 -0.168 0.000 1.005 135 L CA -0.959 53.837 54.840 -0.074 0.000 0.828 135 L CB 0.311 42.324 42.059 -0.078 0.000 1.227 135 L HN 0.640 nan 8.230 nan 0.000 0.415 136 G N 2.879 111.405 108.800 -0.457 0.000 2.699 136 G HA2 0.370 4.330 3.960 -0.000 0.000 0.246 136 G HA3 0.370 4.330 3.960 -0.000 0.000 0.246 136 G C 0.165 174.921 174.900 -0.240 0.000 1.219 136 G CA -0.783 44.081 45.100 -0.395 0.000 0.866 136 G HN 0.699 nan 8.290 nan 0.000 0.572 137 I N 1.076 121.547 120.570 -0.165 0.000 2.618 137 I HA 0.136 4.306 4.170 -0.000 0.000 0.284 137 I C 0.255 176.302 176.117 -0.117 0.000 1.146 137 I CA 0.658 61.889 61.300 -0.116 0.000 1.425 137 I CB 0.468 38.415 38.000 -0.089 0.000 1.383 137 I HN 0.384 nan 8.210 nan 0.000 0.562 138 D N 4.159 124.503 120.400 -0.092 0.000 2.738 138 D HA 0.148 4.788 4.640 -0.000 0.000 0.308 138 D C -0.958 175.307 176.300 -0.057 0.000 1.311 138 D CA -0.519 53.433 54.000 -0.080 0.000 0.799 138 D CB 1.506 42.246 40.800 -0.099 0.000 1.332 138 D HN 0.247 nan 8.370 nan 0.000 0.441 139 E N 0.829 121.001 120.200 -0.047 0.000 2.437 139 E HA 0.110 4.460 4.350 -0.000 0.000 0.263 139 E C -1.640 174.937 176.600 -0.038 0.000 1.030 139 E CA -0.993 55.385 56.400 -0.036 0.000 0.934 139 E CB 0.239 29.921 29.700 -0.030 0.000 0.943 139 E HN 0.179 nan 8.360 nan 0.000 0.444 140 P HA -0.243 nan 4.420 nan 0.000 0.213 140 P C 0.973 178.253 177.300 -0.034 0.000 1.176 140 P CA 2.131 65.210 63.100 -0.036 0.000 0.919 140 P CB 0.045 31.725 31.700 -0.033 0.000 0.791 141 N N -0.837 117.846 118.700 -0.028 0.000 2.149 141 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 141 N C 1.315 176.809 175.510 -0.027 0.000 1.019 141 N CA 1.582 54.618 53.050 -0.024 0.000 0.857 141 N CB -1.602 36.874 38.487 -0.017 0.000 0.997 141 N HN 0.006 nan 8.380 nan 0.000 0.426 142 V N 0.576 120.471 119.914 -0.032 0.000 2.358 142 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 142 V C 2.411 178.477 176.094 -0.047 0.000 1.047 142 V CA 1.758 64.035 62.300 -0.038 0.000 1.035 142 V CB -0.586 31.210 31.823 -0.045 0.000 0.658 142 V HN 0.368 nan 8.190 nan 0.000 0.452 143 M N -0.205 119.363 119.600 -0.053 0.000 2.229 143 M HA -0.071 4.409 4.480 -0.000 0.000 0.264 143 M C 2.360 178.633 176.300 -0.045 0.000 1.063 143 M CA 1.795 57.059 55.300 -0.060 0.000 1.114 143 M CB -0.514 32.048 32.600 -0.063 0.000 1.387 143 M HN 0.396 nan 8.290 nan 0.000 0.420 144 A N 0.003 122.800 122.820 -0.037 0.000 1.898 144 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 144 A C 2.124 179.695 177.584 -0.021 0.000 1.181 144 A CA 1.216 53.235 52.037 -0.030 0.000 0.620 144 A CB -0.421 18.563 19.000 -0.026 0.000 0.819 144 A HN 0.409 nan 8.150 nan 0.000 0.442 145 Q N -0.064 119.724 119.800 -0.020 0.000 2.123 145 Q HA -0.078 4.262 4.340 -0.000 0.000 0.199 145 Q C 1.849 177.842 176.000 -0.011 0.000 0.966 145 Q CA 1.090 56.885 55.803 -0.013 0.000 0.845 145 Q CB -0.341 28.389 28.738 -0.013 0.000 0.907 145 Q HN 0.494 nan 8.270 nan 0.000 0.439 146 K N 0.706 121.093 120.400 -0.021 0.000 2.148 146 K HA 0.001 4.321 4.320 -0.000 0.000 0.204 146 K C 1.962 178.556 176.600 -0.010 0.000 1.050 146 K CA 1.017 57.292 56.287 -0.020 0.000 0.942 146 K CB -0.275 32.198 32.500 -0.046 0.000 0.724 146 K HN 0.158 nan 8.250 nan 0.000 0.446 147 A N 1.057 123.868 122.820 -0.015 0.000 1.902 147 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 147 A C 2.489 180.081 177.584 0.014 0.000 1.181 147 A CA 1.581 53.614 52.037 -0.007 0.000 0.623 147 A CB -0.657 18.333 19.000 -0.016 0.000 0.818 147 A HN 0.052 nan 8.150 nan 0.000 0.443 148 V N 0.394 120.313 119.914 0.010 0.000 2.287 148 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 148 V C 2.379 178.492 176.094 0.032 0.000 1.053 148 V CA 2.351 64.662 62.300 0.018 0.000 1.027 148 V CB -1.025 30.804 31.823 0.010 0.000 0.646 148 V HN 0.662 nan 8.190 nan 0.000 0.447 149 E N -0.058 120.159 120.200 0.029 0.000 2.118 149 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 149 E C 2.220 178.864 176.600 0.073 0.000 0.992 149 E CA 1.007 57.431 56.400 0.040 0.000 0.804 149 E CB -0.153 29.565 29.700 0.030 0.000 0.741 149 E HN 0.473 nan 8.360 nan 0.000 0.458 150 K N 0.483 120.932 120.400 0.082 0.000 2.155 150 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 150 K C 2.164 178.912 176.600 0.246 0.000 1.052 150 K CA 0.544 56.926 56.287 0.159 0.000 0.948 150 K CB -0.375 32.151 32.500 0.044 0.000 0.728 150 K HN 0.066 nan 8.250 nan 0.000 0.448 151 V N 1.836 121.836 119.914 0.143 0.000 2.626 151 V HA -0.166 3.954 4.120 -0.000 0.000 0.252 151 V C 2.089 178.234 176.094 0.083 0.000 1.067 151 V CA 1.442 63.816 62.300 0.122 0.000 1.081 151 V CB -0.423 31.443 31.823 0.071 0.000 0.686 151 V HN 0.301 nan 8.190 nan 0.000 0.468 152 K N -0.043 120.400 120.400 0.071 0.000 2.217 152 K HA 0.028 4.348 4.320 -0.000 0.000 0.202 152 K C 1.688 178.299 176.600 0.019 0.000 1.051 152 K CA 0.932 57.240 56.287 0.036 0.000 0.952 152 K CB -0.103 32.415 32.500 0.031 0.000 0.736 152 K HN 0.405 nan 8.250 nan 0.000 0.453 153 L N -0.160 121.097 121.223 0.056 0.000 2.599 153 L HA 0.092 4.432 4.340 -0.000 0.000 0.230 153 L C 1.005 177.751 176.870 -0.206 0.000 1.141 153 L CA 0.340 55.167 54.840 -0.021 0.000 0.877 153 L CB -0.066 42.061 42.059 0.113 0.000 1.009 153 L HN 0.409 nan 8.230 nan 0.000 0.447 154 G N -0.528 108.191 108.800 -0.135 0.000 2.157 154 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.239 154 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.239 154 G C 0.004 174.755 174.900 -0.248 0.000 0.982 154 G CA -0.612 44.366 45.100 -0.204 0.000 0.650 154 G HN 0.152 nan 8.290 nan 0.000 0.527 155 F N 2.416 122.367 119.950 0.002 0.000 2.444 155 F HA 0.349 4.876 4.527 -0.000 0.000 0.360 155 F C 1.573 177.387 175.800 0.022 0.000 1.106 155 F CA -0.283 57.730 58.000 0.022 0.000 1.170 155 F CB 0.990 40.012 39.000 0.037 0.000 1.113 155 F HN 0.219 nan 8.300 nan 0.000 0.521 156 D N 0.086 120.596 120.400 0.183 0.000 2.367 156 D HA 0.011 4.651 4.640 -0.000 0.000 0.207 156 D C -0.004 176.370 176.300 0.124 0.000 1.034 156 D CA 0.315 54.386 54.000 0.118 0.000 0.861 156 D CB 0.173 41.016 40.800 0.072 0.000 0.943 156 D HN 0.339 nan 8.370 nan 0.000 0.515 157 T N 1.168 115.821 114.554 0.166 0.000 2.879 157 T HA 0.509 4.859 4.350 -0.000 0.000 0.290 157 T C -0.372 174.390 174.700 0.102 0.000 0.993 157 T CA -0.613 61.558 62.100 0.119 0.000 0.975 157 T CB 2.051 70.984 68.868 0.108 0.000 0.981 157 T HN 0.006 nan 8.240 nan 0.000 0.439 158 L N 2.874 124.130 121.223 0.054 0.000 2.341 158 L HA 0.573 4.913 4.340 -0.000 0.000 0.278 158 L C 0.115 176.989 176.870 0.006 0.000 1.005 158 L CA -0.981 53.865 54.840 0.011 0.000 0.818 158 L CB 2.015 44.076 42.059 0.003 0.000 1.259 158 L HN 0.434 nan 8.230 nan 0.000 0.418 159 K N 4.669 125.064 120.400 -0.008 0.000 2.264 159 K HA 0.482 4.802 4.320 -0.000 0.000 0.277 159 K C -0.788 175.807 176.600 -0.009 0.000 1.067 159 K CA -0.410 55.875 56.287 -0.004 0.000 0.900 159 K CB 0.615 33.111 32.500 -0.007 0.000 1.124 159 K HN 0.538 nan 8.250 nan 0.000 0.469 160 I N 5.420 125.983 120.570 -0.011 0.000 2.312 160 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 160 I C 0.231 176.328 176.117 -0.032 0.000 1.031 160 I CA -0.725 60.563 61.300 -0.020 0.000 1.293 160 I CB 0.898 38.890 38.000 -0.013 0.000 1.403 160 I HN 0.332 nan 8.210 nan 0.000 0.484 161 K N 6.621 126.994 120.400 -0.045 0.000 2.276 161 K HA 0.509 4.828 4.320 -0.000 0.000 0.283 161 K C -0.224 176.332 176.600 -0.073 0.000 1.044 161 K CA -0.181 56.066 56.287 -0.067 0.000 0.944 161 K CB 1.823 34.287 32.500 -0.060 0.000 1.012 161 K HN 0.548 nan 8.250 nan 0.000 0.472 162 V N -2.204 117.646 119.914 -0.106 0.000 3.165 162 V HA 0.917 5.037 4.120 -0.000 0.000 0.309 162 V C 0.382 176.383 176.094 -0.156 0.000 1.267 162 V CA -0.288 61.972 62.300 -0.066 0.000 1.067 162 V CB 1.731 33.583 31.823 0.048 0.000 1.082 162 V HN 0.787 nan 8.190 nan 0.000 0.451 163 G N -0.239 108.528 108.800 -0.055 0.000 2.215 163 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.187 163 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.187 163 G C 0.354 175.259 174.900 0.008 0.000 1.039 163 G CA 0.762 45.789 45.100 -0.123 0.000 0.771 163 G HN 1.890 nan 8.290 nan 0.000 0.507 164 T N -2.099 112.499 114.554 0.074 0.000 3.023 164 T HA 0.577 4.927 4.350 -0.000 0.000 0.253 164 T C 1.086 175.841 174.700 0.091 0.000 1.038 164 T CA 0.703 62.835 62.100 0.054 0.000 0.962 164 T CB 1.447 70.328 68.868 0.021 0.000 1.018 164 T HN 1.971 nan 8.240 nan 0.000 0.521 165 G N 0.310 109.210 108.800 0.166 0.000 2.282 165 G HA2 0.298 4.258 3.960 -0.000 0.000 0.274 165 G HA3 0.298 4.258 3.960 -0.000 0.000 0.274 165 G C 0.158 175.119 174.900 0.101 0.000 1.718 165 G CA -0.545 44.632 45.100 0.128 0.000 0.927 165 G HN 0.137 nan 8.290 nan 0.000 0.733 166 I N 0.939 121.501 120.570 -0.013 0.000 2.094 166 I HA -0.325 3.845 4.170 -0.000 0.000 0.236 166 I C 3.052 179.115 176.117 -0.089 0.000 1.016 166 I CA 2.325 63.527 61.300 -0.164 0.000 1.294 166 I CB -0.251 37.613 38.000 -0.227 0.000 1.006 166 I HN 0.823 nan 8.210 nan 0.000 0.397 167 E N 2.252 122.414 120.200 -0.064 0.000 2.086 167 E HA -0.304 4.046 4.350 -0.000 0.000 0.200 167 E C 2.174 178.756 176.600 -0.030 0.000 1.012 167 E CA 2.009 58.380 56.400 -0.048 0.000 0.812 167 E CB -0.809 28.871 29.700 -0.034 0.000 0.743 167 E HN 0.588 nan 8.360 nan 0.000 0.453 168 A N 1.969 124.786 122.820 -0.005 0.000 1.898 168 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 168 A C 1.922 179.516 177.584 0.017 0.000 1.181 168 A CA 1.728 53.768 52.037 0.005 0.000 0.620 168 A CB -0.366 18.644 19.000 0.017 0.000 0.819 168 A HN 0.184 nan 8.150 nan 0.000 0.442 169 D N 0.088 120.525 120.400 0.062 0.000 2.144 169 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 169 D C 1.879 178.204 176.300 0.043 0.000 0.978 169 D CA 1.134 55.204 54.000 0.116 0.000 0.833 169 D CB -0.286 40.714 40.800 0.335 0.000 0.961 169 D HN 0.531 nan 8.370 nan 0.000 0.470 170 I N 1.297 121.850 120.570 -0.027 0.000 2.315 170 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 170 I C 2.541 178.583 176.117 -0.126 0.000 1.117 170 I CA 0.743 61.984 61.300 -0.098 0.000 1.404 170 I CB -0.192 37.734 38.000 -0.124 0.000 1.071 170 I HN -0.096 nan 8.210 nan 0.000 0.419 171 A N 1.077 123.847 122.820 -0.084 0.000 1.902 171 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 171 A C 2.402 179.938 177.584 -0.080 0.000 1.181 171 A CA 1.378 53.366 52.037 -0.081 0.000 0.623 171 A CB -0.519 18.452 19.000 -0.049 0.000 0.818 171 A HN 0.311 nan 8.150 nan 0.000 0.443 172 R N -0.624 119.842 120.500 -0.056 0.000 2.083 172 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 172 R C 2.060 178.318 176.300 -0.070 0.000 1.137 172 R CA 1.614 57.684 56.100 -0.050 0.000 0.951 172 R CB -0.710 29.574 30.300 -0.026 0.000 0.851 172 R HN 0.401 nan 8.270 nan 0.000 0.434 173 V N 1.642 121.504 119.914 -0.087 0.000 2.295 173 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 173 V C 2.206 178.185 176.094 -0.190 0.000 1.049 173 V CA 1.760 63.991 62.300 -0.114 0.000 1.024 173 V CB -0.466 31.290 31.823 -0.112 0.000 0.648 173 V HN 0.314 nan 8.190 nan 0.000 0.447 174 K N 0.431 120.647 120.400 -0.307 0.000 2.032 174 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 174 K C 2.359 178.890 176.600 -0.114 0.000 1.048 174 K CA 1.621 57.693 56.287 -0.360 0.000 0.927 174 K CB -0.538 31.733 32.500 -0.382 0.000 0.712 174 K HN 0.464 nan 8.250 nan 0.000 0.441 175 A N 1.537 124.303 122.820 -0.089 0.000 1.908 175 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 175 A C 2.141 179.700 177.584 -0.042 0.000 1.181 175 A CA 1.479 53.488 52.037 -0.045 0.000 0.627 175 A CB -0.650 18.325 19.000 -0.042 0.000 0.818 175 A HN 0.207 nan 8.150 nan 0.000 0.445 176 I N -1.292 119.244 120.570 -0.057 0.000 2.202 176 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 176 I C 2.651 178.729 176.117 -0.065 0.000 1.091 176 I CA 1.610 62.879 61.300 -0.052 0.000 1.368 176 I CB -0.286 37.683 38.000 -0.052 0.000 1.058 176 I HN 0.291 nan 8.210 nan 0.000 0.410 177 R N 1.645 122.096 120.500 -0.080 0.000 2.105 177 R HA -0.187 4.153 4.340 -0.000 0.000 0.239 177 R C 1.946 178.154 176.300 -0.153 0.000 1.135 177 R CA 1.717 57.730 56.100 -0.145 0.000 0.967 177 R CB -0.465 29.789 30.300 -0.078 0.000 0.861 177 R HN 0.400 nan 8.270 nan 0.000 0.442 178 E N -0.595 119.578 120.200 -0.045 0.000 2.072 178 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 178 E C 1.857 178.446 176.600 -0.018 0.000 0.985 178 E CA 1.230 57.625 56.400 -0.008 0.000 0.801 178 E CB -0.168 29.553 29.700 0.036 0.000 0.750 178 E HN 0.491 nan 8.360 nan 0.000 0.452 179 A N 1.002 123.807 122.820 -0.025 0.000 1.968 179 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 179 A C 2.358 179.931 177.584 -0.018 0.000 1.169 179 A CA 1.355 53.383 52.037 -0.016 0.000 0.638 179 A CB -0.221 18.770 19.000 -0.015 0.000 0.812 179 A HN 0.231 nan 8.150 nan 0.000 0.446 180 V N -4.278 115.612 119.914 -0.039 0.000 3.565 180 V HA 0.554 4.674 4.120 -0.000 0.000 0.260 180 V C 1.091 177.162 176.094 -0.038 0.000 1.231 180 V CA 0.379 62.661 62.300 -0.030 0.000 1.100 180 V CB -1.106 30.701 31.823 -0.027 0.000 0.807 180 V HN 1.647 nan 8.190 nan 0.000 0.454 181 G N 0.305 109.053 108.800 -0.087 0.000 2.795 181 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.664 181 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.664 181 G C -0.443 174.369 174.900 -0.148 0.000 1.381 181 G CA -0.034 45.025 45.100 -0.068 0.000 0.853 181 G HN 0.312 nan 8.290 nan 0.000 0.545 182 F N 0.250 120.219 119.950 0.032 0.000 2.804 182 F HA 0.186 4.713 4.527 -0.000 0.000 0.303 182 F C 2.027 177.845 175.800 0.030 0.000 1.154 182 F CA 0.729 58.747 58.000 0.031 0.000 1.401 182 F CB 0.390 39.399 39.000 0.015 0.000 1.106 182 F HN 0.385 nan 8.300 nan 0.000 0.568 183 D N 0.016 120.501 120.400 0.143 0.000 2.349 183 D HA 0.058 4.698 4.640 -0.000 0.000 0.215 183 D C 0.756 177.101 176.300 0.076 0.000 1.016 183 D CA 0.665 54.726 54.000 0.103 0.000 0.870 183 D CB 0.649 41.495 40.800 0.076 0.000 0.917 183 D HN 0.070 nan 8.370 nan 0.000 0.524 184 I N 1.621 122.225 120.570 0.057 0.000 2.359 184 I HA 0.156 4.326 4.170 -0.000 0.000 0.294 184 I C 0.599 176.745 176.117 0.049 0.000 0.987 184 I CA -0.673 60.656 61.300 0.047 0.000 1.225 184 I CB 1.396 39.413 38.000 0.027 0.000 1.366 184 I HN -0.412 nan 8.210 nan 0.000 0.466 185 K N 6.679 127.116 120.400 0.061 0.000 2.276 185 K HA 0.549 4.869 4.320 -0.000 0.000 0.283 185 K C -0.857 175.773 176.600 0.050 0.000 1.044 185 K CA -0.426 55.899 56.287 0.063 0.000 0.944 185 K CB 1.188 33.728 32.500 0.066 0.000 1.012 185 K HN 0.429 nan 8.250 nan 0.000 0.472 186 L N 4.614 125.865 121.223 0.048 0.000 2.349 186 L HA 0.447 4.787 4.340 -0.000 0.000 0.278 186 L C -0.080 176.817 176.870 0.044 0.000 0.996 186 L CA -0.898 53.964 54.840 0.036 0.000 0.825 186 L CB 1.345 43.417 42.059 0.022 0.000 1.243 186 L HN 0.597 nan 8.230 nan 0.000 0.412 187 R N 3.918 124.439 120.500 0.035 0.000 2.514 187 R HA 0.824 5.164 4.340 -0.000 0.000 0.301 187 R C -1.302 175.013 176.300 0.025 0.000 0.962 187 R CA -0.840 55.281 56.100 0.035 0.000 0.882 187 R CB 1.659 31.976 30.300 0.029 0.000 1.143 187 R HN 0.464 nan 8.270 nan 0.000 0.452 188 L N 1.268 122.511 121.223 0.032 0.000 2.334 188 L HA 0.506 4.846 4.340 -0.000 0.000 0.270 188 L C -0.552 176.301 176.870 -0.028 0.000 1.018 188 L CA -1.010 53.842 54.840 0.018 0.000 0.811 188 L CB 1.677 43.783 42.059 0.077 0.000 1.271 188 L HN 0.688 nan 8.230 nan 0.000 0.443 189 D N 0.446 120.796 120.400 -0.085 0.000 2.478 189 D HA 0.395 5.035 4.640 -0.000 0.000 0.240 189 D C -0.077 176.067 176.300 -0.260 0.000 1.364 189 D CA -0.358 53.557 54.000 -0.141 0.000 0.987 189 D CB 2.150 42.897 40.800 -0.090 0.000 1.328 189 D HN 0.568 nan 8.370 nan 0.000 0.584 190 A N 3.413 125.963 122.820 -0.449 0.000 2.275 190 A HA 0.151 4.471 4.320 -0.000 0.000 0.212 190 A C 0.769 178.072 177.584 -0.470 0.000 1.201 190 A CA -0.029 51.580 52.037 -0.714 0.000 0.843 190 A CB -0.637 17.404 19.000 -1.598 0.000 0.873 190 A HN 0.752 nan 8.150 nan 0.000 0.492 191 N N 0.770 119.294 118.700 -0.294 0.000 2.686 191 N HA -0.261 4.479 4.740 -0.000 0.000 0.261 191 N C 0.221 175.617 175.510 -0.191 0.000 1.001 191 N CA 0.794 53.726 53.050 -0.196 0.000 0.764 191 N CB -1.244 37.135 38.487 -0.180 0.000 0.898 191 N HN 0.818 nan 8.380 nan 0.000 0.544 192 Q N -3.698 115.992 119.800 -0.183 0.000 2.461 192 Q HA -0.348 3.992 4.340 -0.000 0.000 0.273 192 Q C 0.524 176.446 176.000 -0.130 0.000 1.163 192 Q CA 1.368 57.099 55.803 -0.121 0.000 0.929 192 Q CB -1.807 26.903 28.738 -0.047 0.000 1.334 192 Q HN 0.639 nan 8.270 nan 0.000 0.499 193 A N -0.688 121.977 122.820 -0.259 0.000 2.178 193 A HA 0.163 4.483 4.320 -0.000 0.000 0.211 193 A C 0.270 177.857 177.584 0.005 0.000 1.157 193 A CA 0.342 52.266 52.037 -0.187 0.000 0.780 193 A CB 0.062 18.896 19.000 -0.277 0.000 0.828 193 A HN 0.522 nan 8.150 nan 0.000 0.476 194 W N 0.249 121.548 121.300 -0.001 0.000 2.578 194 W HA 0.498 5.158 4.660 0.000 0.000 0.353 194 W C 0.404 176.928 176.519 0.010 0.000 1.088 194 W CA -0.691 56.656 57.345 0.004 0.000 1.235 194 W CB 0.196 29.662 29.460 0.010 0.000 1.362 194 W HN 0.126 nan 8.180 nan 0.000 0.592 195 T N -1.510 113.193 114.554 0.249 0.000 2.882 195 T HA 0.224 4.573 4.350 -0.000 0.000 0.287 195 T C -1.780 173.010 174.700 0.149 0.000 1.014 195 T CA -1.413 60.767 62.100 0.134 0.000 1.049 195 T CB 1.765 70.673 68.868 0.067 0.000 1.001 195 T HN -0.005 nan 8.240 nan 0.000 0.525 196 P HA -0.121 nan 4.420 nan 0.000 0.216 196 P C 1.455 178.877 177.300 0.203 0.000 1.157 196 P CA 1.423 64.625 63.100 0.170 0.000 0.880 196 P CB 0.085 31.824 31.700 0.065 0.000 0.791 197 K N -0.942 119.517 120.400 0.098 0.000 2.057 197 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 197 K C 1.715 178.336 176.600 0.035 0.000 1.050 197 K CA 1.470 57.819 56.287 0.103 0.000 0.935 197 K CB -0.561 31.954 32.500 0.025 0.000 0.715 197 K HN 0.106 nan 8.250 nan 0.000 0.439 198 D N 0.698 121.092 120.400 -0.009 0.000 2.144 198 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 198 D C 1.779 177.916 176.300 -0.271 0.000 0.978 198 D CA 1.116 55.035 54.000 -0.134 0.000 0.833 198 D CB -0.144 40.579 40.800 -0.129 0.000 0.961 198 D HN 0.183 nan 8.370 nan 0.000 0.470 199 A N 0.425 123.196 122.820 -0.082 0.000 1.877 199 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 199 A C 2.509 180.045 177.584 -0.080 0.000 1.186 199 A CA 1.389 53.413 52.037 -0.023 0.000 0.620 199 A CB -0.850 18.360 19.000 0.350 0.000 0.822 199 A HN 0.143 nan 8.150 nan 0.000 0.443 200 V N 0.485 120.406 119.914 0.011 0.000 2.287 200 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 200 V C 2.580 178.635 176.094 -0.064 0.000 1.053 200 V CA 2.521 64.819 62.300 -0.003 0.000 1.027 200 V CB -0.720 31.131 31.823 0.048 0.000 0.646 200 V HN 0.746 nan 8.190 nan 0.000 0.447 201 K N 0.342 120.686 120.400 -0.093 0.000 2.009 201 K HA -0.236 4.084 4.320 -0.000 0.000 0.210 201 K C 2.191 178.688 176.600 -0.173 0.000 1.049 201 K CA 1.900 58.117 56.287 -0.116 0.000 0.929 201 K CB -0.429 31.997 32.500 -0.124 0.000 0.714 201 K HN 0.401 nan 8.250 nan 0.000 0.440 202 A N 1.456 124.083 122.820 -0.321 0.000 1.865 202 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 202 A C 2.171 179.629 177.584 -0.210 0.000 1.191 202 A CA 1.790 53.596 52.037 -0.385 0.000 0.623 202 A CB -0.697 17.783 19.000 -0.866 0.000 0.826 202 A HN 0.406 nan 8.150 nan 0.000 0.444 203 I N -0.396 120.079 120.570 -0.158 0.000 2.208 203 I HA -0.357 3.813 4.170 -0.000 0.000 0.245 203 I C 2.824 178.940 176.117 -0.001 0.000 1.097 203 I CA 1.763 63.050 61.300 -0.022 0.000 1.363 203 I CB -0.502 37.514 38.000 0.026 0.000 1.051 203 I HN 0.480 nan 8.210 nan 0.000 0.413 204 Q N 0.544 120.330 119.800 -0.022 0.000 2.079 204 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 204 Q C 2.457 178.470 176.000 0.022 0.000 0.974 204 Q CA 1.595 57.399 55.803 0.001 0.000 0.840 204 Q CB -0.311 28.419 28.738 -0.014 0.000 0.898 204 Q HN 0.576 nan 8.270 nan 0.000 0.430 205 A N 0.449 123.267 122.820 -0.004 0.000 2.070 205 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 205 A C 1.488 179.131 177.584 0.100 0.000 1.159 205 A CA 1.070 53.120 52.037 0.022 0.000 0.656 205 A CB -0.071 18.906 19.000 -0.039 0.000 0.800 205 A HN 0.216 nan 8.150 nan 0.000 0.453 206 L N -0.903 120.377 121.223 0.095 0.000 2.791 206 L HA 0.344 4.684 4.340 -0.000 0.000 0.239 206 L C 2.183 179.230 176.870 0.296 0.000 1.203 206 L CA 0.610 55.578 54.840 0.214 0.000 1.002 206 L CB -0.577 41.522 42.059 0.066 0.000 1.295 206 L HN 0.305 nan 8.230 nan 0.000 0.504 207 A N -0.344 122.594 122.820 0.196 0.000 1.859 207 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 207 A C 1.556 179.212 177.584 0.119 0.000 1.198 207 A CA 1.902 54.014 52.037 0.126 0.000 0.629 207 A CB -0.392 18.650 19.000 0.070 0.000 0.830 207 A HN 0.397 nan 8.150 nan 0.000 0.446 208 D N -1.657 118.784 120.400 0.068 0.000 2.395 208 D HA 0.099 4.739 4.640 -0.000 0.000 0.250 208 D C -0.336 175.849 176.300 -0.191 0.000 1.203 208 D CA 0.444 54.390 54.000 -0.091 0.000 0.872 208 D CB -0.175 40.510 40.800 -0.191 0.000 0.941 208 D HN 0.648 nan 8.370 nan 0.000 0.504 209 Y N 0.163 120.585 120.300 0.202 0.000 2.612 209 Y HA 0.096 4.646 4.550 -0.000 0.000 0.250 209 Y C 0.668 176.728 175.900 0.267 0.000 1.175 209 Y CA -0.449 57.804 58.100 0.255 0.000 1.205 209 Y CB 0.332 38.849 38.460 0.096 0.000 1.201 209 Y HN -0.075 nan 8.280 nan 0.000 0.532 210 Q N 1.813 121.822 119.800 0.348 0.000 2.443 210 Q HA -0.185 4.155 4.340 -0.000 0.000 0.362 210 Q C -1.219 174.896 176.000 0.191 0.000 1.423 210 Q CA -0.060 55.902 55.803 0.266 0.000 1.037 210 Q CB -0.826 28.148 28.738 0.392 0.000 1.208 210 Q HN 0.258 nan 8.270 nan 0.000 0.334 211 I N 2.420 123.083 120.570 0.156 0.000 2.342 211 I HA 0.028 4.198 4.170 -0.000 0.000 0.291 211 I C 1.566 177.739 176.117 0.094 0.000 1.010 211 I CA 0.396 61.767 61.300 0.119 0.000 1.308 211 I CB 1.184 39.253 38.000 0.116 0.000 1.400 211 I HN 0.601 nan 8.210 nan 0.000 0.488 212 E N 6.600 126.849 120.200 0.080 0.000 2.072 212 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 212 E C -0.382 176.252 176.600 0.058 0.000 0.985 212 E CA 1.103 57.543 56.400 0.066 0.000 0.801 212 E CB 0.430 30.165 29.700 0.059 0.000 0.750 212 E HN 0.580 nan 8.360 nan 0.000 0.452 213 L N -3.462 117.796 121.223 0.059 0.000 2.869 213 L HA 0.472 4.812 4.340 -0.000 0.000 0.265 213 L C -1.440 175.466 176.870 0.061 0.000 1.011 213 L CA -1.115 53.758 54.840 0.055 0.000 0.913 213 L CB 1.694 43.778 42.059 0.040 0.000 1.490 213 L HN -0.303 nan 8.230 nan 0.000 0.410 214 V N 0.432 120.385 119.914 0.066 0.000 2.487 214 V HA 0.548 4.668 4.120 -0.000 0.000 0.298 214 V C -0.318 175.797 176.094 0.036 0.000 1.028 214 V CA -0.332 62.011 62.300 0.073 0.000 0.860 214 V CB 1.502 33.413 31.823 0.148 0.000 0.991 214 V HN 0.845 nan 8.190 nan 0.000 0.427 215 E N 2.506 122.702 120.200 -0.007 0.000 2.227 215 E HA 0.334 4.684 4.350 -0.000 0.000 0.282 215 E C -0.194 176.372 176.600 -0.058 0.000 1.015 215 E CA -0.654 55.731 56.400 -0.026 0.000 0.823 215 E CB 0.857 30.535 29.700 -0.037 0.000 1.081 215 E HN 0.642 nan 8.360 nan 0.000 0.396 216 Q N 3.554 123.338 119.800 -0.027 0.000 2.394 216 Q HA -0.177 4.163 4.340 -0.000 0.000 0.369 216 Q C -1.957 173.996 176.000 -0.078 0.000 1.312 216 Q CA 0.398 56.183 55.803 -0.029 0.000 1.155 216 Q CB -0.081 28.640 28.738 -0.028 0.000 1.311 216 Q HN 0.405 nan 8.270 nan 0.000 0.315 217 P HA -0.071 nan 4.420 nan 0.000 0.225 217 P C 0.341 177.666 177.300 0.041 0.000 1.156 217 P CA 1.384 64.479 63.100 -0.009 0.000 0.787 217 P CB 0.165 32.011 31.700 0.245 0.000 0.802 218 V N -4.602 115.346 119.914 0.056 0.000 3.126 218 V HA 0.546 4.666 4.120 -0.000 0.000 0.314 218 V C -0.055 176.056 176.094 0.028 0.000 1.138 218 V CA -1.710 60.630 62.300 0.067 0.000 1.034 218 V CB 1.488 33.372 31.823 0.101 0.000 1.075 218 V HN -0.341 nan 8.190 nan 0.000 0.442 219 K N 1.656 122.073 120.400 0.028 0.000 2.550 219 K HA -0.009 4.311 4.320 -0.000 0.000 0.280 219 K C 1.586 178.199 176.600 0.022 0.000 0.987 219 K CA 0.884 57.180 56.287 0.016 0.000 1.048 219 K CB 0.380 32.889 32.500 0.014 0.000 0.879 219 K HN 0.936 nan 8.250 nan 0.000 0.491 220 R N 2.394 122.909 120.500 0.025 0.000 2.159 220 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 220 R C 1.109 177.418 176.300 0.014 0.000 1.131 220 R CA 0.977 57.099 56.100 0.036 0.000 0.982 220 R CB 0.006 30.343 30.300 0.063 0.000 0.868 220 R HN 0.306 nan 8.270 nan 0.000 0.453 221 R N 0.789 121.288 120.500 -0.003 0.000 2.240 221 R HA 0.007 4.347 4.340 -0.000 0.000 0.203 221 R C 0.093 176.390 176.300 -0.004 0.000 1.011 221 R CA 0.530 56.620 56.100 -0.017 0.000 1.007 221 R CB -0.323 29.960 30.300 -0.029 0.000 0.911 221 R HN 0.255 nan 8.270 nan 0.000 0.468 222 D N 1.361 121.767 120.400 0.009 0.000 2.713 222 D HA 0.065 4.705 4.640 -0.000 0.000 0.229 222 D C 1.243 177.560 176.300 0.029 0.000 1.136 222 D CA -0.040 53.970 54.000 0.016 0.000 1.010 222 D CB -0.116 40.696 40.800 0.021 0.000 1.084 222 D HN 0.016 nan 8.370 nan 0.000 0.495 223 L N 0.784 122.022 121.223 0.024 0.000 2.131 223 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 223 L C 2.061 178.959 176.870 0.046 0.000 1.092 223 L CA 0.992 55.852 54.840 0.034 0.000 0.759 223 L CB -0.178 41.895 42.059 0.024 0.000 0.903 223 L HN 0.319 nan 8.230 nan 0.000 0.435 224 E N 0.151 120.375 120.200 0.040 0.000 2.072 224 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 224 E C 2.255 178.908 176.600 0.087 0.000 0.985 224 E CA 1.028 57.460 56.400 0.053 0.000 0.801 224 E CB -0.257 29.461 29.700 0.029 0.000 0.750 224 E HN 0.545 nan 8.360 nan 0.000 0.452 225 G N 1.281 110.122 108.800 0.068 0.000 2.408 225 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 225 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 225 G C 1.537 176.533 174.900 0.159 0.000 1.150 225 G CA 0.368 45.527 45.100 0.098 0.000 0.776 225 G HN 0.118 nan 8.290 nan 0.000 0.542 226 L N 0.832 122.122 121.223 0.112 0.000 2.027 226 L HA 0.109 4.449 4.340 -0.000 0.000 0.206 226 L C 2.630 179.564 176.870 0.108 0.000 1.074 226 L CA 2.382 57.286 54.840 0.105 0.000 0.745 226 L CB -0.586 41.517 42.059 0.073 0.000 0.898 226 L HN 0.254 nan 8.230 nan 0.000 0.433 227 K N -1.896 118.565 120.400 0.101 0.000 2.097 227 K HA -0.277 4.043 4.320 -0.000 0.000 0.206 227 K C 2.275 178.936 176.600 0.102 0.000 1.049 227 K CA 1.690 58.028 56.287 0.085 0.000 0.933 227 K CB -0.463 32.081 32.500 0.074 0.000 0.717 227 K HN 0.419 nan 8.250 nan 0.000 0.442 228 Y N 1.037 121.353 120.300 0.027 0.000 2.128 228 Y HA -0.270 4.280 4.550 -0.000 0.000 0.284 228 Y C 1.832 177.750 175.900 0.031 0.000 1.154 228 Y CA 1.717 59.833 58.100 0.026 0.000 1.149 228 Y CB -0.372 38.104 38.460 0.025 0.000 0.976 228 Y HN -0.148 nan 8.280 nan 0.000 0.505 229 V N -0.417 119.552 119.914 0.092 0.000 2.261 229 V HA -0.357 3.763 4.120 -0.000 0.000 0.246 229 V C 2.302 178.366 176.094 -0.050 0.000 1.047 229 V CA 2.519 64.827 62.300 0.012 0.000 1.015 229 V CB -1.287 30.611 31.823 0.125 0.000 0.642 229 V HN 0.484 nan 8.190 nan 0.000 0.446 230 T N 0.716 115.269 114.554 -0.003 0.000 2.699 230 T HA -0.186 4.163 4.350 -0.000 0.000 0.268 230 T C 1.798 176.470 174.700 -0.047 0.000 1.036 230 T CA 2.016 64.111 62.100 -0.008 0.000 1.147 230 T CB -0.353 68.523 68.868 0.014 0.000 0.862 230 T HN 0.716 nan 8.240 nan 0.000 0.446 231 S N -0.113 115.536 115.700 -0.085 0.000 2.605 231 S HA 0.187 4.657 4.470 -0.000 0.000 0.217 231 S C 1.557 176.054 174.600 -0.171 0.000 0.958 231 S CA -0.023 58.116 58.200 -0.101 0.000 0.919 231 S CB 0.123 63.278 63.200 -0.074 0.000 0.780 231 S HN 0.234 nan 8.310 nan 0.000 0.507 232 Q N 1.009 120.668 119.800 -0.235 0.000 2.280 232 Q HA 0.330 4.670 4.340 -0.000 0.000 0.228 232 Q C 0.093 176.010 176.000 -0.138 0.000 0.857 232 Q CA 0.173 55.817 55.803 -0.265 0.000 0.939 232 Q CB 1.326 29.766 28.738 -0.498 0.000 1.114 232 Q HN 0.624 nan 8.270 nan 0.000 0.514 233 V N -2.198 117.662 119.914 -0.090 0.000 2.962 233 V HA 0.517 4.637 4.120 -0.000 0.000 0.313 233 V C 0.319 176.400 176.094 -0.022 0.000 1.099 233 V CA -0.864 61.411 62.300 -0.042 0.000 0.971 233 V CB 1.874 33.686 31.823 -0.018 0.000 1.028 233 V HN 0.102 nan 8.190 nan 0.000 0.430 234 N N 1.015 119.710 118.700 -0.008 0.000 2.463 234 N HA -0.020 4.720 4.740 -0.000 0.000 0.181 234 N C 0.614 176.132 175.510 0.013 0.000 1.078 234 N CA 0.564 53.614 53.050 0.000 0.000 0.902 234 N CB 0.224 38.712 38.487 0.002 0.000 0.970 234 N HN 0.869 nan 8.380 nan 0.000 0.451 235 T N 1.083 115.651 114.554 0.022 0.000 2.940 235 T HA 0.029 4.379 4.350 -0.000 0.000 0.309 235 T C 0.036 174.757 174.700 0.035 0.000 1.056 235 T CA 0.271 62.394 62.100 0.038 0.000 1.137 235 T CB 0.872 69.772 68.868 0.053 0.000 0.976 235 T HN 0.050 nan 8.240 nan 0.000 0.547 236 T N 4.713 119.290 114.554 0.038 0.000 2.916 236 T HA 0.242 4.592 4.350 -0.000 0.000 0.303 236 T C 0.205 174.929 174.700 0.040 0.000 1.025 236 T CA -0.283 61.837 62.100 0.033 0.000 1.142 236 T CB 0.036 68.923 68.868 0.032 0.000 0.947 236 T HN 0.263 nan 8.240 nan 0.000 0.544 237 I N 3.732 124.323 120.570 0.035 0.000 2.406 237 I HA 0.413 4.583 4.170 -0.000 0.000 0.290 237 I C -0.055 176.082 176.117 0.032 0.000 0.999 237 I CA -0.735 60.590 61.300 0.041 0.000 1.124 237 I CB 1.533 39.560 38.000 0.046 0.000 1.289 237 I HN 0.633 nan 8.210 nan 0.000 0.441 238 M N 5.125 124.743 119.600 0.029 0.000 2.364 238 M HA 0.730 5.210 4.480 -0.000 0.000 0.334 238 M C -0.755 175.558 176.300 0.020 0.000 1.107 238 M CA -0.517 54.795 55.300 0.021 0.000 0.988 238 M CB 2.084 34.692 32.600 0.013 0.000 1.673 238 M HN 0.703 nan 8.290 nan 0.000 0.441 239 A N 2.947 125.781 122.820 0.023 0.000 2.306 239 A HA 0.481 4.801 4.320 -0.000 0.000 0.314 239 A C -0.545 177.054 177.584 0.025 0.000 1.164 239 A CA -0.411 51.644 52.037 0.031 0.000 0.822 239 A CB 0.907 19.932 19.000 0.041 0.000 1.130 239 A HN 0.958 nan 8.150 nan 0.000 0.496 240 D N 0.324 120.742 120.400 0.030 0.000 3.000 240 D HA 0.036 4.676 4.640 -0.000 0.000 0.190 240 D C 1.261 177.596 176.300 0.059 0.000 1.503 240 D CA 0.462 54.471 54.000 0.015 0.000 1.496 240 D CB -0.242 40.553 40.800 -0.008 0.000 1.163 240 D HN 0.431 nan 8.370 nan 0.000 0.231 241 E N 0.163 120.420 120.200 0.096 0.000 2.209 241 E HA -0.014 4.336 4.350 -0.000 0.000 0.196 241 E C 1.823 178.627 176.600 0.339 0.000 0.993 241 E CA 0.971 57.521 56.400 0.249 0.000 0.819 241 E CB -0.073 29.748 29.700 0.202 0.000 0.745 241 E HN 0.053 nan 8.360 nan 0.000 0.477 242 S N -0.656 115.154 115.700 0.183 0.000 2.561 242 S HA -0.005 4.465 4.470 -0.000 0.000 0.225 242 S C 0.361 175.063 174.600 0.170 0.000 0.977 242 S CA 0.152 58.435 58.200 0.139 0.000 0.926 242 S CB -0.011 63.236 63.200 0.080 0.000 0.769 242 S HN 0.328 nan 8.310 nan 0.000 0.533 243 C N 1.071 120.512 119.300 0.235 0.000 2.547 243 C HA 0.586 5.046 4.460 -0.000 0.000 0.327 243 C C 0.509 175.682 174.990 0.306 0.000 1.076 243 C CA -0.920 58.228 59.018 0.217 0.000 1.390 243 C CB -1.302 26.502 27.740 0.105 0.000 1.918 243 C HN 0.385 nan 8.230 nan 0.000 0.438 244 F N 2.319 122.295 119.950 0.044 0.000 2.315 244 F HA 0.223 4.750 4.527 -0.000 0.000 0.284 244 F C 1.356 177.193 175.800 0.060 0.000 1.049 244 F CA 0.931 58.975 58.000 0.072 0.000 1.323 244 F CB -0.151 38.925 39.000 0.125 0.000 1.113 244 F HN 0.637 nan 8.300 nan 0.000 0.544 245 D N -1.405 119.153 120.400 0.264 0.000 2.650 245 D HA 0.488 5.128 4.640 -0.000 0.000 0.255 245 D C 1.057 177.405 176.300 0.080 0.000 1.135 245 D CA -0.159 53.927 54.000 0.143 0.000 1.099 245 D CB 0.172 41.062 40.800 0.149 0.000 1.273 245 D HN 0.016 nan 8.370 nan 0.000 0.628 246 A N -0.828 122.016 122.820 0.040 0.000 1.933 246 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 246 A C 1.992 179.589 177.584 0.022 0.000 1.175 246 A CA 1.580 53.625 52.037 0.014 0.000 0.628 246 A CB -0.974 18.017 19.000 -0.015 0.000 0.814 246 A HN 0.596 nan 8.150 nan 0.000 0.444 247 Q N -0.481 119.339 119.800 0.032 0.000 2.124 247 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 247 Q C 1.362 177.379 176.000 0.029 0.000 0.977 247 Q CA 1.381 57.200 55.803 0.026 0.000 0.850 247 Q CB -0.189 28.565 28.738 0.027 0.000 0.901 247 Q HN 0.594 nan 8.270 nan 0.000 0.429 248 D N 0.454 120.882 120.400 0.047 0.000 2.117 248 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 248 D C 1.795 178.121 176.300 0.043 0.000 0.982 248 D CA 1.297 55.327 54.000 0.050 0.000 0.828 248 D CB -0.152 40.704 40.800 0.094 0.000 0.967 248 D HN 0.236 nan 8.370 nan 0.000 0.464 249 A N 0.834 123.679 122.820 0.042 0.000 1.902 249 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 249 A C 2.152 179.747 177.584 0.018 0.000 1.181 249 A CA 0.971 53.025 52.037 0.028 0.000 0.623 249 A CB -0.690 18.321 19.000 0.018 0.000 0.818 249 A HN 0.224 nan 8.150 nan 0.000 0.443 250 L N 0.110 121.342 121.223 0.015 0.000 2.083 250 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 250 L C 2.270 179.147 176.870 0.012 0.000 1.083 250 L CA 2.595 57.441 54.840 0.010 0.000 0.752 250 L CB -0.646 41.418 42.059 0.008 0.000 0.899 250 L HN 0.629 nan 8.230 nan 0.000 0.433 251 E N -0.706 119.502 120.200 0.014 0.000 2.072 251 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 251 E C 2.245 178.855 176.600 0.016 0.000 0.985 251 E CA 1.311 57.719 56.400 0.013 0.000 0.801 251 E CB -0.182 29.525 29.700 0.012 0.000 0.750 251 E HN 0.570 nan 8.360 nan 0.000 0.452 252 L N 0.799 122.034 121.223 0.021 0.000 2.083 252 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 252 L C 2.745 179.626 176.870 0.018 0.000 1.083 252 L CA 1.182 56.035 54.840 0.023 0.000 0.752 252 L CB -0.600 41.475 42.059 0.028 0.000 0.899 252 L HN 0.247 nan 8.230 nan 0.000 0.433 253 V N -2.820 117.103 119.914 0.014 0.000 2.379 253 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 253 V C 2.345 178.445 176.094 0.010 0.000 1.044 253 V CA 1.277 63.584 62.300 0.010 0.000 1.036 253 V CB -0.673 31.154 31.823 0.007 0.000 0.664 253 V HN 0.341 nan 8.190 nan 0.000 0.453 254 K N 0.765 121.171 120.400 0.010 0.000 2.063 254 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 254 K C 2.226 178.833 176.600 0.011 0.000 1.048 254 K CA 2.052 58.345 56.287 0.009 0.000 0.928 254 K CB -0.262 32.243 32.500 0.009 0.000 0.713 254 K HN 0.497 nan 8.250 nan 0.000 0.442 255 K N -0.486 119.922 120.400 0.014 0.000 2.418 255 K HA 0.037 4.357 4.320 -0.000 0.000 0.195 255 K C 0.728 177.339 176.600 0.019 0.000 1.035 255 K CA 0.505 56.802 56.287 0.017 0.000 1.003 255 K CB 0.444 32.956 32.500 0.020 0.000 0.793 255 K HN 0.326 nan 8.250 nan 0.000 0.494 256 G N 2.026 110.836 108.800 0.017 0.000 2.305 256 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.287 256 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.287 256 G C 0.653 175.565 174.900 0.021 0.000 1.036 256 G CA 0.784 45.894 45.100 0.016 0.000 0.887 256 G HN 0.279 nan 8.290 nan 0.000 0.505 257 T N -1.479 113.090 114.554 0.025 0.000 2.777 257 T HA 0.197 4.547 4.350 -0.000 0.000 0.266 257 T C 1.518 176.237 174.700 0.032 0.000 1.040 257 T CA 1.810 63.929 62.100 0.032 0.000 1.141 257 T CB -0.089 68.800 68.868 0.035 0.000 0.868 257 T HN 1.561 nan 8.240 nan 0.000 0.444 258 V N -1.704 118.226 119.914 0.027 0.000 3.156 258 V HA 0.560 4.680 4.120 -0.000 0.000 0.310 258 V C -0.384 175.721 176.094 0.019 0.000 1.234 258 V CA -0.933 61.383 62.300 0.026 0.000 1.065 258 V CB 1.953 33.793 31.823 0.029 0.000 1.088 258 V HN -0.150 nan 8.190 nan 0.000 0.451 259 D N -0.158 120.253 120.400 0.019 0.000 2.323 259 D HA 0.264 4.904 4.640 -0.000 0.000 0.218 259 D C 0.346 176.653 176.300 0.012 0.000 0.973 259 D CA 1.181 55.189 54.000 0.014 0.000 0.890 259 D CB 1.312 42.121 40.800 0.016 0.000 1.011 259 D HN 0.388 nan 8.370 nan 0.000 0.499 260 V N 0.967 120.890 119.914 0.014 0.000 3.078 260 V HA 0.433 4.553 4.120 -0.000 0.000 0.311 260 V C -0.617 175.483 176.094 0.011 0.000 1.138 260 V CA -0.831 61.475 62.300 0.010 0.000 1.007 260 V CB 3.229 35.059 31.823 0.011 0.000 1.045 260 V HN -0.105 nan 8.190 nan 0.000 0.432 261 I N 2.485 123.058 120.570 0.005 0.000 2.545 261 I HA 0.407 4.577 4.170 -0.000 0.000 0.292 261 I C -0.598 175.517 176.117 -0.004 0.000 1.040 261 I CA -0.619 60.684 61.300 0.005 0.000 1.068 261 I CB 2.113 40.117 38.000 0.008 0.000 1.251 261 I HN 0.595 nan 8.210 nan 0.000 0.424 262 N N 7.411 126.107 118.700 -0.008 0.000 2.422 262 N HA 0.381 5.121 4.740 -0.000 0.000 0.264 262 N C -1.081 174.407 175.510 -0.036 0.000 1.063 262 N CA -0.091 52.945 53.050 -0.023 0.000 0.959 262 N CB 0.888 39.358 38.487 -0.027 0.000 1.087 262 N HN 0.488 nan 8.380 nan 0.000 0.483 263 I N 3.122 123.668 120.570 -0.040 0.000 2.336 263 I HA 0.269 4.439 4.170 -0.000 0.000 0.292 263 I C 0.154 176.230 176.117 -0.068 0.000 0.991 263 I CA -0.573 60.696 61.300 -0.051 0.000 1.227 263 I CB 1.147 39.122 38.000 -0.042 0.000 1.366 263 I HN 0.237 nan 8.210 nan 0.000 0.466 264 K N 6.335 126.680 120.400 -0.092 0.000 2.426 264 K HA 0.423 4.743 4.320 -0.000 0.000 0.254 264 K C 0.521 177.065 176.600 -0.094 0.000 0.936 264 K CA -0.692 55.534 56.287 -0.102 0.000 0.801 264 K CB 2.586 35.003 32.500 -0.139 0.000 1.139 264 K HN 0.547 nan 8.250 nan 0.000 0.424 265 L N 1.883 123.062 121.223 -0.073 0.000 2.187 265 L HA -0.160 4.180 4.340 -0.000 0.000 0.213 265 L C 1.638 178.475 176.870 -0.054 0.000 1.100 265 L CA 1.060 55.867 54.840 -0.057 0.000 0.765 265 L CB -0.238 41.792 42.059 -0.047 0.000 0.904 265 L HN 0.681 nan 8.230 nan 0.000 0.437 266 M N -0.825 118.729 119.600 -0.077 0.000 2.595 266 M HA -0.050 4.430 4.480 -0.000 0.000 0.248 266 M C 1.764 177.995 176.300 -0.114 0.000 1.119 266 M CA 1.213 56.464 55.300 -0.082 0.000 1.079 266 M CB -0.510 32.038 32.600 -0.086 0.000 1.472 266 M HN 0.201 nan 8.290 nan 0.000 0.501 267 K N -0.400 119.903 120.400 -0.161 0.000 2.262 267 K HA 0.036 4.356 4.320 -0.000 0.000 0.200 267 K C 1.863 178.454 176.600 -0.015 0.000 1.058 267 K CA 1.092 57.220 56.287 -0.266 0.000 0.974 267 K CB 0.269 32.434 32.500 -0.559 0.000 0.910 267 K HN 0.474 nan 8.250 nan 0.000 0.484 268 C N -0.506 118.788 119.300 -0.011 0.000 2.618 268 C HA 0.409 4.869 4.460 -0.000 0.000 0.264 268 C C 1.315 176.340 174.990 0.058 0.000 1.334 268 C CA -0.123 58.926 59.018 0.052 0.000 1.731 268 C CB -0.741 27.004 27.740 0.009 0.000 1.852 268 C HN 0.598 nan 8.230 nan 0.000 0.566 269 G N 0.031 108.857 108.800 0.044 0.000 2.171 269 G HA2 0.417 4.377 3.960 -0.000 0.000 0.238 269 G HA3 0.417 4.377 3.960 -0.000 0.000 0.238 269 G C 0.601 175.582 174.900 0.135 0.000 1.039 269 G CA 0.238 45.387 45.100 0.081 0.000 0.759 269 G HN 2.551 nan 8.290 nan 0.000 0.501 270 G N -1.713 107.126 108.800 0.065 0.000 2.479 270 G HA2 0.145 4.105 3.960 -0.000 0.000 0.686 270 G HA3 0.145 4.105 3.960 -0.000 0.000 0.686 270 G C 0.718 175.607 174.900 -0.018 0.000 1.295 270 G CA -0.160 44.978 45.100 0.065 0.000 0.922 270 G HN 0.891 nan 8.290 nan 0.000 0.582 271 I N -0.442 120.055 120.570 -0.123 0.000 2.361 271 I HA -0.156 4.014 4.170 -0.000 0.000 0.251 271 I C 2.353 178.353 176.117 -0.195 0.000 1.133 271 I CA 1.888 63.016 61.300 -0.287 0.000 1.413 271 I CB -0.306 37.263 38.000 -0.719 0.000 1.073 271 I HN 0.710 nan 8.210 nan 0.000 0.424 272 H N 1.042 120.038 119.070 -0.124 0.000 2.352 272 H HA -0.236 4.320 4.556 -0.000 0.000 0.299 272 H C 2.071 177.315 175.328 -0.139 0.000 1.097 272 H CA 2.085 58.119 56.048 -0.024 0.000 1.311 272 H CB 0.127 29.871 29.762 -0.030 0.000 1.377 272 H HN 0.200 nan 8.280 nan 0.000 0.504 273 E N -0.164 119.910 120.200 -0.211 0.000 2.122 273 E HA 0.087 4.437 4.350 -0.000 0.000 0.190 273 E C 2.249 178.765 176.600 -0.139 0.000 0.977 273 E CA 0.936 57.212 56.400 -0.207 0.000 0.820 273 E CB -0.422 29.211 29.700 -0.112 0.000 0.770 273 E HN 0.518 nan 8.360 nan 0.000 0.462 274 A N 0.529 123.284 122.820 -0.108 0.000 1.978 274 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 274 A C 2.186 179.716 177.584 -0.090 0.000 1.170 274 A CA 1.207 53.192 52.037 -0.086 0.000 0.636 274 A CB -0.679 18.271 19.000 -0.084 0.000 0.810 274 A HN 0.324 nan 8.150 nan 0.000 0.448 275 L N -0.768 120.386 121.223 -0.115 0.000 2.046 275 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 275 L C 2.599 179.411 176.870 -0.096 0.000 1.077 275 L CA 1.806 56.590 54.840 -0.094 0.000 0.747 275 L CB -0.433 41.573 42.059 -0.088 0.000 0.896 275 L HN 0.363 nan 8.230 nan 0.000 0.432 276 K N 0.206 120.523 120.400 -0.138 0.000 2.026 276 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 276 K C 2.048 178.606 176.600 -0.069 0.000 1.048 276 K CA 1.381 57.600 56.287 -0.113 0.000 0.929 276 K CB -0.260 32.154 32.500 -0.144 0.000 0.713 276 K HN 0.241 nan 8.250 nan 0.000 0.439 277 I N 1.453 121.986 120.570 -0.062 0.000 2.163 277 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 277 I C 2.318 178.415 176.117 -0.033 0.000 1.085 277 I CA 1.315 62.594 61.300 -0.036 0.000 1.347 277 I CB -0.428 37.555 38.000 -0.028 0.000 1.044 277 I HN 0.233 nan 8.210 nan 0.000 0.408 278 N N 0.774 119.450 118.700 -0.041 0.000 2.120 278 N HA -0.212 4.528 4.740 -0.000 0.000 0.188 278 N C 1.891 177.379 175.510 -0.037 0.000 1.024 278 N CA 1.481 54.508 53.050 -0.038 0.000 0.852 278 N CB -0.028 38.434 38.487 -0.041 0.000 1.003 278 N HN 0.342 nan 8.380 nan 0.000 0.424 279 Q N -0.266 119.511 119.800 -0.039 0.000 2.084 279 Q HA -0.077 4.262 4.340 -0.000 0.000 0.202 279 Q C 2.084 178.067 176.000 -0.028 0.000 0.978 279 Q CA 1.193 56.976 55.803 -0.034 0.000 0.844 279 Q CB -0.041 28.676 28.738 -0.035 0.000 0.898 279 Q HN 0.495 nan 8.270 nan 0.000 0.426 280 I N 0.129 120.683 120.570 -0.027 0.000 2.142 280 I HA -0.341 3.829 4.170 -0.000 0.000 0.240 280 I C 2.434 178.542 176.117 -0.015 0.000 1.078 280 I CA 0.843 62.132 61.300 -0.019 0.000 1.343 280 I CB -0.372 37.618 38.000 -0.016 0.000 1.046 280 I HN 0.330 nan 8.210 nan 0.000 0.405 281 C N 0.508 119.798 119.300 -0.016 0.000 2.413 281 C HA -0.218 4.242 4.460 -0.000 0.000 0.277 281 C C 2.820 177.800 174.990 -0.017 0.000 1.228 281 C CA 1.440 60.450 59.018 -0.013 0.000 1.731 281 C CB -1.083 26.648 27.740 -0.014 0.000 2.042 281 C HN 0.551 nan 8.230 nan 0.000 0.468 282 E N 0.428 120.613 120.200 -0.025 0.000 2.058 282 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 282 E C 1.893 178.479 176.600 -0.023 0.000 0.997 282 E CA 2.006 58.388 56.400 -0.030 0.000 0.801 282 E CB -0.179 29.496 29.700 -0.042 0.000 0.746 282 E HN 0.597 nan 8.360 nan 0.000 0.450 283 T N 0.136 114.679 114.554 -0.020 0.000 2.803 283 T HA -0.110 4.240 4.350 -0.000 0.000 0.269 283 T C 1.636 176.330 174.700 -0.010 0.000 1.052 283 T CA 1.250 63.341 62.100 -0.014 0.000 1.136 283 T CB -0.191 68.670 68.868 -0.012 0.000 0.864 283 T HN 0.341 nan 8.240 nan 0.000 0.467 284 A N 0.195 123.009 122.820 -0.009 0.000 2.251 284 A HA 0.531 4.851 4.320 -0.000 0.000 0.209 284 A C 1.818 179.399 177.584 -0.005 0.000 1.187 284 A CA 0.695 52.728 52.037 -0.005 0.000 0.823 284 A CB -0.609 18.390 19.000 -0.003 0.000 0.846 284 A HN 0.723 nan 8.150 nan 0.000 0.486 285 G N -0.753 108.042 108.800 -0.009 0.000 2.137 285 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.237 285 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.237 285 G C -0.168 174.728 174.900 -0.006 0.000 1.002 285 G CA 0.222 45.317 45.100 -0.008 0.000 0.702 285 G HN 0.314 nan 8.290 nan 0.000 0.515 286 I N 1.066 121.631 120.570 -0.008 0.000 2.362 286 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 286 I C 0.635 176.746 176.117 -0.010 0.000 0.994 286 I CA -1.030 60.267 61.300 -0.005 0.000 1.158 286 I CB 1.211 39.210 38.000 -0.002 0.000 1.315 286 I HN 0.193 nan 8.210 nan 0.000 0.451 287 E N 4.026 124.221 120.200 -0.008 0.000 2.349 287 E HA 0.399 4.749 4.350 -0.000 0.000 0.262 287 E C -0.925 175.670 176.600 -0.010 0.000 1.088 287 E CA -0.302 56.091 56.400 -0.012 0.000 0.899 287 E CB 1.444 31.140 29.700 -0.006 0.000 1.044 287 E HN 0.523 nan 8.360 nan 0.000 0.420 288 C N 1.717 121.008 119.300 -0.014 0.000 2.707 288 C HA 0.558 5.018 4.460 -0.000 0.000 0.313 288 C C -0.345 174.639 174.990 -0.011 0.000 1.209 288 C CA -0.706 58.304 59.018 -0.013 0.000 1.635 288 C CB 1.036 28.764 27.740 -0.020 0.000 2.206 288 C HN 0.733 nan 8.230 nan 0.000 0.485 289 M N 2.960 122.553 119.600 -0.011 0.000 2.321 289 M HA 0.631 5.111 4.480 -0.000 0.000 0.315 289 M C -1.075 175.213 176.300 -0.020 0.000 1.052 289 M CA -0.529 54.765 55.300 -0.010 0.000 0.936 289 M CB 1.082 33.679 32.600 -0.006 0.000 1.639 289 M HN 0.738 nan 8.290 nan 0.000 0.433 290 I N 4.460 125.018 120.570 -0.020 0.000 2.441 290 I HA 0.654 4.824 4.170 -0.000 0.000 0.287 290 I C 0.042 176.135 176.117 -0.039 0.000 1.049 290 I CA 0.539 61.821 61.300 -0.030 0.000 1.381 290 I CB 0.986 38.972 38.000 -0.025 0.000 1.409 290 I HN 0.754 nan 8.210 nan 0.000 0.523 291 G N 5.622 114.390 108.800 -0.052 0.000 3.211 291 G HA2 0.750 4.710 3.960 -0.000 0.000 0.262 291 G HA3 0.750 4.710 3.960 -0.000 0.000 0.262 291 G C -1.331 173.522 174.900 -0.078 0.000 1.352 291 G CA -0.112 44.950 45.100 -0.063 0.000 1.004 291 G HN 1.038 nan 8.290 nan 0.000 0.559 292 C N -2.195 117.052 119.300 -0.088 0.000 3.321 292 C HA 0.831 5.291 4.460 -0.000 0.000 0.329 292 C C -0.602 174.332 174.990 -0.092 0.000 1.394 292 C CA -1.203 57.756 59.018 -0.098 0.000 1.291 292 C CB 0.951 28.618 27.740 -0.122 0.000 1.606 292 C HN 0.667 nan 8.230 nan 0.000 0.463 293 M N 1.811 121.355 119.600 -0.092 0.000 2.478 293 M HA 0.471 4.951 4.480 -0.000 0.000 0.327 293 M C 1.132 177.373 176.300 -0.099 0.000 1.187 293 M CA -0.253 54.999 55.300 -0.079 0.000 1.022 293 M CB 1.387 33.937 32.600 -0.083 0.000 1.629 293 M HN 1.064 nan 8.290 nan 0.000 0.461 294 A N 1.147 123.915 122.820 -0.088 0.000 2.168 294 A HA -0.031 4.289 4.320 -0.000 0.000 0.215 294 A C 1.632 179.148 177.584 -0.112 0.000 1.152 294 A CA 1.143 53.105 52.037 -0.125 0.000 0.716 294 A CB -0.315 18.626 19.000 -0.099 0.000 0.794 294 A HN 0.852 nan 8.150 nan 0.000 0.465 295 E N 0.853 120.992 120.200 -0.101 0.000 2.158 295 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 295 E C 0.998 177.551 176.600 -0.079 0.000 0.982 295 E CA 0.902 57.246 56.400 -0.094 0.000 0.823 295 E CB -0.051 29.585 29.700 -0.106 0.000 0.766 295 E HN 0.905 nan 8.360 nan 0.000 0.468 296 E N 0.096 120.247 120.200 -0.081 0.000 2.369 296 E HA 0.277 4.627 4.350 -0.000 0.000 0.255 296 E C 0.384 176.942 176.600 -0.070 0.000 1.172 296 E CA -0.049 56.311 56.400 -0.066 0.000 0.932 296 E CB 1.087 30.749 29.700 -0.063 0.000 1.040 296 E HN 0.054 nan 8.360 nan 0.000 0.454 297 T N -2.036 112.488 114.554 -0.051 0.000 2.512 297 T HA 0.184 4.534 4.350 -0.000 0.000 0.211 297 T C 1.355 176.035 174.700 -0.034 0.000 0.767 297 T CA 0.174 62.246 62.100 -0.046 0.000 1.287 297 T CB 0.025 68.874 68.868 -0.031 0.000 1.656 297 T HN 0.400 nan 8.240 nan 0.000 0.479 298 T N 1.600 116.142 114.554 -0.020 0.000 2.635 298 T HA -0.061 4.289 4.350 -0.000 0.000 0.267 298 T C 1.992 176.693 174.700 0.002 0.000 1.040 298 T CA 2.017 64.112 62.100 -0.008 0.000 1.156 298 T CB -0.786 68.075 68.868 -0.012 0.000 0.863 298 T HN 0.464 nan 8.240 nan 0.000 0.430 299 I N 1.163 121.735 120.570 0.003 0.000 2.127 299 I HA -0.129 4.041 4.170 -0.000 0.000 0.241 299 I C 2.987 179.122 176.117 0.028 0.000 1.075 299 I CA 1.521 62.837 61.300 0.027 0.000 1.334 299 I CB -0.947 37.080 38.000 0.044 0.000 1.040 299 I HN 0.338 nan 8.210 nan 0.000 0.405 300 G N 1.362 110.166 108.800 0.007 0.000 2.418 300 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.217 300 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.217 300 G C 1.606 176.499 174.900 -0.011 0.000 1.158 300 G CA 0.441 45.537 45.100 -0.006 0.000 0.771 300 G HN 0.177 nan 8.290 nan 0.000 0.545 301 I N 1.463 122.019 120.570 -0.023 0.000 2.252 301 I HA -0.109 4.061 4.170 -0.000 0.000 0.245 301 I C 2.907 179.028 176.117 0.008 0.000 1.102 301 I CA 1.452 62.733 61.300 -0.032 0.000 1.385 301 I CB -1.560 36.404 38.000 -0.060 0.000 1.064 301 I HN 0.110 nan 8.210 nan 0.000 0.414 302 T N 1.485 116.063 114.554 0.041 0.000 2.708 302 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 302 T C 2.078 176.890 174.700 0.186 0.000 1.037 302 T CA 1.641 63.803 62.100 0.103 0.000 1.146 302 T CB -0.316 68.628 68.868 0.127 0.000 0.865 302 T HN 0.451 nan 8.240 nan 0.000 0.435 303 A N 1.470 124.369 122.820 0.131 0.000 1.877 303 A HA 0.136 4.456 4.320 -0.000 0.000 0.216 303 A C 2.644 180.281 177.584 0.089 0.000 1.186 303 A CA 1.872 53.980 52.037 0.117 0.000 0.620 303 A CB -1.118 17.909 19.000 0.044 0.000 0.822 303 A HN 0.514 nan 8.150 nan 0.000 0.443 304 A N -0.336 122.506 122.820 0.037 0.000 1.969 304 A HA 0.209 4.528 4.320 -0.000 0.000 0.218 304 A C 2.442 180.039 177.584 0.021 0.000 1.169 304 A CA 1.892 53.934 52.037 0.008 0.000 0.635 304 A CB -0.848 18.139 19.000 -0.022 0.000 0.810 304 A HN 1.001 nan 8.150 nan 0.000 0.445 305 A N -1.082 121.753 122.820 0.025 0.000 1.898 305 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 305 A C 2.076 179.648 177.584 -0.019 0.000 1.181 305 A CA 1.497 53.523 52.037 -0.020 0.000 0.620 305 A CB -0.910 18.053 19.000 -0.061 0.000 0.819 305 A HN 0.649 nan 8.150 nan 0.000 0.442 306 H N -1.102 118.016 119.070 0.080 0.000 2.353 306 H HA -0.118 4.438 4.556 -0.000 0.000 0.300 306 H C 2.138 177.536 175.328 0.117 0.000 1.090 306 H CA 1.881 58.018 56.048 0.149 0.000 1.327 306 H CB -0.301 29.549 29.762 0.147 0.000 1.383 306 H HN 0.437 nan 8.280 nan 0.000 0.508 307 L N 1.003 122.325 121.223 0.165 0.000 1.994 307 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 307 L C 2.619 179.526 176.870 0.062 0.000 1.071 307 L CA 1.978 56.866 54.840 0.080 0.000 0.745 307 L CB -0.948 41.113 42.059 0.003 0.000 0.892 307 L HN 0.148 nan 8.230 nan 0.000 0.431 308 A N -0.253 122.590 122.820 0.038 0.000 1.883 308 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 308 A C 2.465 180.071 177.584 0.037 0.000 1.186 308 A CA 2.236 54.286 52.037 0.022 0.000 0.624 308 A CB -1.365 17.639 19.000 0.006 0.000 0.822 308 A HN 0.635 nan 8.150 nan 0.000 0.444 309 A N -0.373 122.464 122.820 0.027 0.000 1.933 309 A HA 0.167 4.487 4.320 -0.000 0.000 0.218 309 A C 2.472 180.103 177.584 0.079 0.000 1.175 309 A CA 2.098 54.137 52.037 0.004 0.000 0.628 309 A CB -0.932 17.998 19.000 -0.117 0.000 0.814 309 A HN 1.107 nan 8.150 nan 0.000 0.444 310 A N -1.649 121.253 122.820 0.137 0.000 1.968 310 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 310 A C 1.203 178.879 177.584 0.154 0.000 1.169 310 A CA 0.698 52.852 52.037 0.194 0.000 0.638 310 A CB -0.097 19.041 19.000 0.230 0.000 0.812 310 A HN 0.452 nan 8.150 nan 0.000 0.446 311 Q N -0.229 119.619 119.800 0.081 0.000 2.303 311 Q HA 0.191 4.531 4.340 -0.000 0.000 0.257 311 Q C 0.591 176.533 176.000 -0.097 0.000 0.941 311 Q CA -0.155 55.644 55.803 -0.006 0.000 0.931 311 Q CB 1.708 30.437 28.738 -0.015 0.000 1.215 311 Q HN 0.580 nan 8.270 nan 0.000 0.437 312 K N 3.089 123.290 120.400 -0.332 0.000 2.063 312 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 312 K C 1.087 177.524 176.600 -0.272 0.000 1.048 312 K CA 1.715 57.628 56.287 -0.624 0.000 0.928 312 K CB 0.250 32.136 32.500 -1.024 0.000 0.713 312 K HN 0.393 nan 8.250 nan 0.000 0.442 313 N N 0.533 119.125 118.700 -0.180 0.000 2.550 313 N HA -0.019 4.721 4.740 -0.000 0.000 0.186 313 N C -0.095 175.380 175.510 -0.059 0.000 1.110 313 N CA 0.304 53.293 53.050 -0.101 0.000 0.912 313 N CB 0.080 38.519 38.487 -0.080 0.000 0.968 313 N HN 0.174 nan 8.380 nan 0.000 0.448 314 I N 1.215 121.755 120.570 -0.050 0.000 2.224 314 I HA 0.045 4.215 4.170 -0.000 0.000 0.293 314 I C 1.089 177.202 176.117 -0.006 0.000 1.155 314 I CA -0.163 61.123 61.300 -0.022 0.000 1.297 314 I CB 0.399 38.390 38.000 -0.014 0.000 1.487 314 I HN 0.173 nan 8.210 nan 0.000 0.564 315 T N 1.889 116.440 114.554 -0.004 0.000 3.081 315 T HA 0.183 4.533 4.350 -0.000 0.000 0.255 315 T C 0.972 175.685 174.700 0.021 0.000 1.113 315 T CA 0.227 62.335 62.100 0.014 0.000 1.082 315 T CB 0.194 69.068 68.868 0.011 0.000 0.939 315 T HN 0.387 nan 8.240 nan 0.000 0.506 316 R N 0.158 120.667 120.500 0.015 0.000 2.854 316 R HA 0.819 5.159 4.340 -0.000 0.000 0.271 316 R C -1.441 174.867 176.300 0.014 0.000 0.994 316 R CA -0.871 55.240 56.100 0.020 0.000 0.945 316 R CB 2.252 32.563 30.300 0.018 0.000 1.194 316 R HN 0.256 nan 8.270 nan 0.000 0.476 317 A N 0.758 123.591 122.820 0.021 0.000 2.486 317 A HA 0.418 4.737 4.320 -0.000 0.000 0.300 317 A C -1.626 175.965 177.584 0.011 0.000 1.048 317 A CA -0.561 51.484 52.037 0.012 0.000 0.696 317 A CB 1.758 20.769 19.000 0.019 0.000 1.278 317 A HN 0.717 nan 8.150 nan 0.000 0.405 318 D N 2.146 122.535 120.400 -0.018 0.000 2.552 318 D HA 0.395 5.035 4.640 -0.000 0.000 0.285 318 D C -1.329 174.917 176.300 -0.090 0.000 1.206 318 D CA 0.051 54.027 54.000 -0.040 0.000 0.826 318 D CB -0.014 40.762 40.800 -0.040 0.000 1.179 318 D HN 0.332 nan 8.370 nan 0.000 0.508 319 L N 2.683 123.841 121.223 -0.108 0.000 2.435 319 L HA 0.407 4.747 4.340 -0.000 0.000 0.253 319 L C -0.109 176.525 176.870 -0.393 0.000 1.087 319 L CA -0.422 54.309 54.840 -0.181 0.000 0.950 319 L CB 0.980 42.975 42.059 -0.107 0.000 1.304 319 L HN 0.206 nan 8.230 nan 0.000 0.453 320 D N 0.385 120.457 120.400 -0.548 0.000 2.535 320 D HA 0.095 4.735 4.640 -0.000 0.000 0.229 320 D C 1.344 177.123 176.300 -0.869 0.000 1.238 320 D CA -0.001 53.304 54.000 -1.158 0.000 0.824 320 D CB 0.709 41.061 40.800 -0.747 0.000 1.045 320 D HN 0.265 nan 8.370 nan 0.000 0.500 321 A N 1.140 123.652 122.820 -0.513 0.000 1.933 321 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 321 A C 2.285 179.716 177.584 -0.256 0.000 1.175 321 A CA 2.345 54.180 52.037 -0.335 0.000 0.628 321 A CB -1.100 17.766 19.000 -0.223 0.000 0.814 321 A HN 0.409 nan 8.150 nan 0.000 0.444 322 T N -3.305 111.108 114.554 -0.235 0.000 2.951 322 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 322 T C 1.506 176.297 174.700 0.151 0.000 1.073 322 T CA 1.092 63.176 62.100 -0.027 0.000 1.134 322 T CB -0.572 68.330 68.868 0.056 0.000 0.884 322 T HN 0.226 nan 8.240 nan 0.000 0.479 323 F N 2.505 122.429 119.950 -0.042 0.000 2.202 323 F HA 0.192 4.719 4.527 -0.000 0.000 0.301 323 F C 2.542 178.319 175.800 -0.038 0.000 1.082 323 F CA 0.349 58.337 58.000 -0.021 0.000 1.313 323 F CB -1.380 37.612 39.000 -0.012 0.000 1.024 323 F HN 0.442 nan 8.300 nan 0.000 0.495 324 G N -0.544 108.304 108.800 0.079 0.000 3.088 324 G HA2 0.213 4.173 3.960 -0.000 0.000 0.217 324 G HA3 0.213 4.173 3.960 -0.000 0.000 0.217 324 G C 0.596 175.503 174.900 0.011 0.000 1.159 324 G CA -0.260 44.849 45.100 0.016 0.000 0.760 324 G HN 0.102 nan 8.290 nan 0.000 0.550 325 L N 1.178 122.410 121.223 0.013 0.000 2.455 325 L HA 0.152 4.492 4.340 -0.000 0.000 0.272 325 L C 1.363 178.247 176.870 0.023 0.000 1.174 325 L CA -0.523 54.322 54.840 0.008 0.000 0.869 325 L CB 0.933 42.994 42.059 0.004 0.000 1.130 325 L HN 0.073 nan 8.230 nan 0.000 0.474 326 E N 0.979 121.189 120.200 0.017 0.000 2.204 326 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 326 E C 0.703 177.312 176.600 0.016 0.000 0.989 326 E CA 0.778 57.189 56.400 0.019 0.000 0.824 326 E CB 0.288 29.997 29.700 0.016 0.000 0.756 326 E HN 0.720 nan 8.360 nan 0.000 0.477 327 T N -1.534 113.027 114.554 0.011 0.000 2.739 327 T HA 0.587 4.937 4.350 -0.000 0.000 0.303 327 T C -1.901 172.802 174.700 0.004 0.000 1.389 327 T CA -0.301 61.804 62.100 0.008 0.000 1.001 327 T CB 1.646 70.516 68.868 0.004 0.000 1.436 327 T HN -0.045 nan 8.240 nan 0.000 0.500 328 A N 2.558 125.378 122.820 0.000 0.000 2.318 328 A HA 0.739 5.058 4.320 -0.000 0.000 0.324 328 A C -1.662 175.913 177.584 -0.014 0.000 1.170 328 A CA -1.490 50.544 52.037 -0.006 0.000 0.810 328 A CB 1.016 20.012 19.000 -0.006 0.000 1.198 328 A HN 0.715 nan 8.150 nan 0.000 0.484 329 P HA 0.114 nan 4.420 nan 0.000 0.245 329 P C 0.105 177.385 177.300 -0.033 0.000 1.206 329 P CA 0.611 63.700 63.100 -0.017 0.000 0.781 329 P CB 0.303 31.997 31.700 -0.010 0.000 0.994 330 V N -1.197 118.684 119.914 -0.055 0.000 3.206 330 V HA 0.435 4.555 4.120 -0.000 0.000 0.305 330 V C -1.118 174.913 176.094 -0.105 0.000 1.257 330 V CA -0.554 61.682 62.300 -0.107 0.000 1.057 330 V CB 2.392 34.116 31.823 -0.166 0.000 1.075 330 V HN -0.166 nan 8.190 nan 0.000 0.443 331 T N 2.422 116.888 114.554 -0.147 0.000 2.794 331 T HA 0.781 5.131 4.350 -0.000 0.000 0.280 331 T C 0.018 174.650 174.700 -0.113 0.000 0.987 331 T CA 0.616 62.653 62.100 -0.105 0.000 0.993 331 T CB 0.810 69.625 68.868 -0.088 0.000 0.939 331 T HN 1.807 nan 8.240 nan 0.000 0.449 332 G N 1.680 110.444 108.800 -0.061 0.000 2.549 332 G HA2 0.412 4.372 3.960 -0.000 0.000 0.404 332 G HA3 0.412 4.372 3.960 -0.000 0.000 0.404 332 G C 0.187 175.078 174.900 -0.014 0.000 1.292 332 G CA -0.325 44.753 45.100 -0.037 0.000 0.935 332 G HN 1.699 nan 8.290 nan 0.000 0.512 333 G N -2.226 106.586 108.800 0.020 0.000 2.692 333 G HA2 0.173 4.133 3.960 -0.000 0.000 0.248 333 G HA3 0.173 4.133 3.960 -0.000 0.000 0.248 333 G C 0.509 175.434 174.900 0.042 0.000 1.340 333 G CA 0.494 45.624 45.100 0.050 0.000 0.896 333 G HN 2.112 nan 8.290 nan 0.000 0.570 334 V N 1.399 121.341 119.914 0.048 0.000 2.584 334 V HA 0.336 4.456 4.120 -0.000 0.000 0.303 334 V C 1.551 177.682 176.094 0.061 0.000 1.035 334 V CA 0.796 63.129 62.300 0.055 0.000 1.172 334 V CB 0.285 32.142 31.823 0.055 0.000 0.896 334 V HN 1.572 nan 8.190 nan 0.000 0.486 335 S N 5.149 120.892 115.700 0.071 0.000 2.634 335 S HA 0.388 4.858 4.470 -0.000 0.000 0.261 335 S C 0.554 175.224 174.600 0.118 0.000 1.271 335 S CA -0.668 57.572 58.200 0.067 0.000 0.985 335 S CB 0.782 64.007 63.200 0.043 0.000 0.968 335 S HN 0.366 nan 8.310 nan 0.000 0.568 336 L N 0.358 121.638 121.223 0.095 0.000 2.599 336 L HA 0.323 4.663 4.340 -0.000 0.000 0.230 336 L C 1.296 178.236 176.870 0.117 0.000 1.141 336 L CA 0.647 55.567 54.840 0.134 0.000 0.877 336 L CB -1.196 40.910 42.059 0.078 0.000 1.009 336 L HN 0.780 nan 8.230 nan 0.000 0.447 337 E N 1.244 121.470 120.200 0.043 0.000 2.480 337 E HA 0.122 4.472 4.350 -0.000 0.000 0.258 337 E C 0.231 176.646 176.600 -0.307 0.000 0.984 337 E CA -0.134 56.221 56.400 -0.074 0.000 0.930 337 E CB 0.647 30.312 29.700 -0.059 0.000 0.936 337 E HN 0.269 nan 8.360 nan 0.000 0.466 338 A N 6.351 128.896 122.820 -0.459 0.000 2.915 338 A HA 0.132 4.452 4.320 -0.000 0.000 0.292 338 A C -0.424 176.835 177.584 -0.542 0.000 1.632 338 A CA -0.184 51.293 52.037 -0.934 0.000 1.337 338 A CB -0.390 18.355 19.000 -0.424 0.000 1.111 338 A HN 0.520 nan 8.150 nan 0.000 0.569 339 K N 1.599 121.659 120.400 -0.566 0.000 2.426 339 K HA 0.611 4.931 4.320 -0.000 0.000 0.251 339 K C -2.741 173.651 176.600 -0.348 0.000 0.941 339 K CA -1.931 54.070 56.287 -0.478 0.000 0.808 339 K CB 2.425 34.761 32.500 -0.273 0.000 1.265 339 K HN 0.063 nan 8.250 nan 0.000 0.432 340 P HA -0.100 nan 4.420 nan 0.000 0.222 340 P C 0.166 177.459 177.300 -0.011 0.000 1.153 340 P CA 0.457 63.417 63.100 -0.233 0.000 0.798 340 P CB 0.243 31.687 31.700 -0.426 0.000 0.796 341 L N 1.157 122.332 121.223 -0.081 0.000 2.265 341 L HA 0.267 4.607 4.340 -0.000 0.000 0.288 341 L C -0.232 176.640 176.870 0.003 0.000 1.058 341 L CA -0.376 54.445 54.840 -0.032 0.000 0.809 341 L CB 0.148 42.169 42.059 -0.063 0.000 1.179 341 L HN -0.176 nan 8.230 nan 0.000 0.429 342 L N 5.906 127.140 121.223 0.018 0.000 2.426 342 L HA 0.415 4.755 4.340 -0.000 0.000 0.255 342 L C -0.045 176.806 176.870 -0.031 0.000 1.080 342 L CA -0.317 54.534 54.840 0.018 0.000 0.960 342 L CB 0.362 42.443 42.059 0.037 0.000 1.326 342 L HN 0.597 nan 8.230 nan 0.000 0.441 343 E N 3.304 123.484 120.200 -0.033 0.000 2.289 343 E HA 0.366 4.716 4.350 -0.000 0.000 0.278 343 E C -0.670 175.904 176.600 -0.043 0.000 1.032 343 E CA -0.441 55.928 56.400 -0.052 0.000 0.854 343 E CB 1.787 31.463 29.700 -0.039 0.000 1.046 343 E HN 0.437 nan 8.360 nan 0.000 0.409 344 L N 2.828 124.009 121.223 -0.070 0.000 2.276 344 L HA 0.297 4.637 4.340 -0.000 0.000 0.286 344 L C 1.107 178.049 176.870 0.119 0.000 1.061 344 L CA -0.561 54.277 54.840 -0.003 0.000 0.807 344 L CB 0.982 42.999 42.059 -0.070 0.000 1.177 344 L HN 0.649 nan 8.230 nan 0.000 0.429 345 G N 1.694 110.578 108.800 0.139 0.000 2.447 345 G HA2 0.072 4.032 3.960 -0.000 0.000 0.269 345 G HA3 0.072 4.032 3.960 -0.000 0.000 0.269 345 G C 0.457 175.478 174.900 0.201 0.000 1.455 345 G CA -0.177 45.004 45.100 0.135 0.000 1.061 345 G HN 0.682 nan 8.290 nan 0.000 0.545 346 E N -0.330 119.951 120.200 0.135 0.000 2.538 346 E HA 0.300 4.650 4.350 -0.000 0.000 0.207 346 E C 1.051 177.689 176.600 0.063 0.000 1.002 346 E CA -0.185 56.283 56.400 0.114 0.000 0.952 346 E CB 0.535 30.287 29.700 0.087 0.000 1.031 346 E HN 0.472 nan 8.360 nan 0.000 0.476 347 A N 1.455 124.318 122.820 0.071 0.000 2.462 347 A HA 0.476 4.796 4.320 -0.000 0.000 0.243 347 A C 0.665 178.257 177.584 0.014 0.000 1.076 347 A CA 0.219 52.282 52.037 0.043 0.000 0.773 347 A CB 0.301 19.333 19.000 0.053 0.000 1.010 347 A HN 0.182 nan 8.150 nan 0.000 0.493 348 A N 1.754 124.571 122.820 -0.005 0.000 2.466 348 A HA 0.542 4.862 4.320 -0.000 0.000 0.238 348 A C 1.570 179.123 177.584 -0.052 0.000 1.074 348 A CA 0.774 52.790 52.037 -0.035 0.000 0.774 348 A CB -0.784 18.207 19.000 -0.016 0.000 1.015 348 A HN 2.897 nan 8.150 nan 0.000 0.498 349 G N -0.257 108.481 108.800 -0.103 0.000 2.596 349 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.295 349 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.295 349 G C 0.767 175.534 174.900 -0.222 0.000 1.240 349 G CA 0.671 45.691 45.100 -0.133 0.000 0.985 349 G HN 1.184 nan 8.290 nan 0.000 0.555 350 L N 2.144 123.302 121.223 -0.108 0.000 2.492 350 L HA 0.364 4.704 4.340 -0.000 0.000 0.223 350 L C 2.169 179.087 176.870 0.080 0.000 1.132 350 L CA 0.878 55.694 54.840 -0.041 0.000 0.850 350 L CB -0.436 41.651 42.059 0.047 0.000 0.966 350 L HN 1.943 nan 8.230 nan 0.000 0.454 351 G N 1.579 110.407 108.800 0.046 0.000 2.298 351 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.287 351 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.287 351 G C -0.155 174.756 174.900 0.018 0.000 1.075 351 G CA 0.061 45.192 45.100 0.052 0.000 0.960 351 G HN 0.301 nan 8.290 nan 0.000 0.502 352 I N 0.072 120.632 120.570 -0.017 0.000 2.689 352 I HA 0.735 4.905 4.170 -0.000 0.000 0.299 352 I C 0.480 176.411 176.117 -0.310 0.000 1.059 352 I CA -0.431 60.771 61.300 -0.164 0.000 1.055 352 I CB 2.378 40.246 38.000 -0.220 0.000 1.243 352 I HN 0.438 nan 8.210 nan 0.000 0.425 353 S N 0.000 115.452 115.700 -0.414 0.000 2.498 353 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 353 S CA 0.000 57.982 58.200 -0.363 0.000 1.107 353 S CB 0.000 63.144 63.200 -0.094 0.000 0.593 353 S HN 0.000 nan 8.310 nan 0.000 0.517