REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3jva_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIKQVHVRA SKIKLKETFT IALGTIESAD SAIVEIETEE GLVGYGEGGP DATA SEQUENCE GIFITGETLA GTLETIELFG QAIIGLNPFN IEKIHEVMDK ISAFAPAAKA DATA SEQUENCE AIDIACYDLM GQKAQLPLYQ LLGGYDNQVI TDITLGIDEP NVMAQKAVEK DATA SEQUENCE VKLGFDTLKI KVGTGIEADI ARVKAIREAV GFDIKLRLDA NQAWTPKDAV DATA SEQUENCE KAIQALADYQ IELVEQPVKR RDLEGLKYVT SQVNTTIMAD ESCFDAQDAL DATA SEQUENCE ELVKKGTVDV INIKLMKCGG IHEALKINQI CETAGIECMI GCMAEETTIG DATA SEQUENCE ITAAAHLAAA QKNITRADLD ATFGLETAPV TGGVSLEAKP LLELGEAAGL DATA SEQUENCE GISH 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 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.331 55.300 0.051 0.000 0.988 1 M CB 0.000 32.662 32.600 0.104 0.000 1.302 2 K N 4.634 125.033 120.400 -0.001 0.000 2.501 2 K HA 0.590 4.911 4.320 0.001 0.000 0.252 2 K C -1.606 174.971 176.600 -0.038 0.000 0.934 2 K CA -0.659 55.616 56.287 -0.019 0.000 0.797 2 K CB 1.781 34.272 32.500 -0.016 0.000 1.270 2 K HN 0.792 nan 8.250 nan 0.000 0.431 3 I N 4.863 125.399 120.570 -0.056 0.000 2.517 3 I HA -0.032 4.139 4.170 0.001 0.000 0.285 3 I C 1.297 177.375 176.117 -0.065 0.000 1.106 3 I CA 0.294 61.549 61.300 -0.074 0.000 1.402 3 I CB 0.915 38.859 38.000 -0.093 0.000 1.399 3 I HN 0.751 nan 8.210 nan 0.000 0.535 4 K N 4.530 124.889 120.400 -0.067 0.000 2.168 4 K HA 0.058 4.379 4.320 0.001 0.000 0.201 4 K C 0.477 177.027 176.600 -0.082 0.000 1.049 4 K CA 0.673 56.928 56.287 -0.054 0.000 0.974 4 K CB 0.477 32.960 32.500 -0.029 0.000 0.792 4 K HN 0.583 nan 8.250 nan 0.000 0.463 5 Q N -0.341 119.373 119.800 -0.143 0.000 2.522 5 Q HA 0.342 4.683 4.340 0.001 0.000 0.285 5 Q C -2.146 173.603 176.000 -0.418 0.000 0.982 5 Q CA -0.721 54.927 55.803 -0.258 0.000 0.805 5 Q CB 2.543 31.123 28.738 -0.263 0.000 1.457 5 Q HN -0.038 nan 8.270 nan 0.000 0.394 6 V N 3.256 122.909 119.914 -0.436 0.000 2.407 6 V HA 0.512 4.632 4.120 0.001 0.000 0.291 6 V C -1.087 174.772 176.094 -0.392 0.000 1.018 6 V CA -0.640 61.445 62.300 -0.359 0.000 0.842 6 V CB 1.353 33.079 31.823 -0.162 0.000 0.996 6 V HN 0.808 nan 8.190 nan 0.000 0.426 7 H N 2.570 121.626 119.070 -0.023 0.000 2.457 7 H HA 0.779 5.336 4.556 0.001 0.000 0.335 7 H C -0.539 174.790 175.328 0.000 0.000 1.115 7 H CA -0.713 55.330 56.048 -0.009 0.000 1.219 7 H CB 2.267 32.028 29.762 -0.001 0.000 1.471 7 H HN 0.476 nan 8.280 nan 0.000 0.491 8 V N 3.609 123.593 119.914 0.116 0.000 2.789 8 V HA 0.628 4.748 4.120 0.001 0.000 0.311 8 V C -1.063 175.068 176.094 0.063 0.000 1.073 8 V CA -0.671 61.671 62.300 0.070 0.000 0.921 8 V CB 1.667 33.508 31.823 0.029 0.000 1.009 8 V HN 1.009 nan 8.190 nan 0.000 0.426 9 R N 4.896 125.430 120.500 0.057 0.000 2.836 9 R HA 0.931 5.272 4.340 0.001 0.000 0.269 9 R C -0.898 175.422 176.300 0.032 0.000 1.010 9 R CA -0.482 55.644 56.100 0.043 0.000 0.930 9 R CB 1.998 32.329 30.300 0.052 0.000 1.218 9 R HN 0.878 nan 8.270 nan 0.000 0.473 10 A N 0.760 123.593 122.820 0.023 0.000 2.293 10 A HA 0.572 4.893 4.320 0.001 0.000 0.302 10 A C -0.571 177.025 177.584 0.021 0.000 1.119 10 A CA -0.476 51.571 52.037 0.017 0.000 0.823 10 A CB 1.306 20.313 19.000 0.011 0.000 1.097 10 A HN 0.638 nan 8.150 nan 0.000 0.491 11 S N 0.380 116.091 115.700 0.018 0.000 2.571 11 S HA 0.582 5.053 4.470 0.001 0.000 0.284 11 S C -1.163 173.445 174.600 0.014 0.000 1.128 11 S CA -0.710 57.501 58.200 0.018 0.000 0.970 11 S CB 0.547 63.758 63.200 0.019 0.000 1.039 11 S HN 0.578 nan 8.310 nan 0.000 0.485 12 K N 4.550 124.958 120.400 0.013 0.000 2.545 12 K HA 0.532 4.853 4.320 0.001 0.000 0.252 12 K C -1.267 175.341 176.600 0.013 0.000 0.948 12 K CA -0.699 55.597 56.287 0.014 0.000 0.827 12 K CB 1.421 33.930 32.500 0.015 0.000 1.128 12 K HN 0.471 nan 8.250 nan 0.000 0.429 13 I N 2.913 123.491 120.570 0.012 0.000 2.418 13 I HA 0.244 4.415 4.170 0.001 0.000 0.287 13 I C 0.110 176.236 176.117 0.015 0.000 1.008 13 I CA -0.819 60.488 61.300 0.011 0.000 1.104 13 I CB 1.630 39.634 38.000 0.006 0.000 1.264 13 I HN 0.551 nan 8.210 nan 0.000 0.438 14 K N 6.056 126.466 120.400 0.017 0.000 2.436 14 K HA 0.320 4.641 4.320 0.001 0.000 0.275 14 K C -0.809 175.804 176.600 0.021 0.000 0.999 14 K CA -0.227 56.072 56.287 0.020 0.000 0.980 14 K CB 0.741 33.253 32.500 0.019 0.000 0.919 14 K HN 0.489 nan 8.250 nan 0.000 0.484 15 L N 4.852 126.091 121.223 0.026 0.000 2.334 15 L HA 0.198 4.539 4.340 0.001 0.000 0.277 15 L C 1.298 178.185 176.870 0.029 0.000 1.075 15 L CA -0.450 54.405 54.840 0.027 0.000 0.804 15 L CB 1.377 43.457 42.059 0.035 0.000 1.174 15 L HN 0.733 nan 8.230 nan 0.000 0.438 16 K N 0.968 121.385 120.400 0.028 0.000 2.097 16 K HA -0.042 4.279 4.320 0.001 0.000 0.206 16 K C -0.175 176.442 176.600 0.028 0.000 1.049 16 K CA 1.208 57.512 56.287 0.028 0.000 0.933 16 K CB 0.137 32.656 32.500 0.031 0.000 0.717 16 K HN 0.565 nan 8.250 nan 0.000 0.442 17 E N 0.802 121.023 120.200 0.035 0.000 2.256 17 E HA 0.094 4.444 4.350 0.001 0.000 0.268 17 E C -0.987 175.653 176.600 0.066 0.000 0.877 17 E CA -0.564 55.862 56.400 0.042 0.000 0.757 17 E CB 1.989 31.713 29.700 0.041 0.000 1.183 17 E HN 0.092 nan 8.360 nan 0.000 0.418 18 T N -0.100 114.491 114.554 0.062 0.000 2.930 18 T HA 0.188 4.539 4.350 0.001 0.000 0.306 18 T C -0.218 174.567 174.700 0.142 0.000 1.045 18 T CA -0.405 61.745 62.100 0.083 0.000 1.134 18 T CB 0.340 69.233 68.868 0.041 0.000 0.961 18 T HN 0.276 nan 8.240 nan 0.000 0.545 19 F N 2.341 122.275 119.950 -0.028 0.000 2.420 19 F HA 0.479 5.007 4.527 0.002 0.000 0.342 19 F C 0.073 175.824 175.800 -0.082 0.000 1.113 19 F CA -0.970 57.000 58.000 -0.050 0.000 1.059 19 F CB 1.175 40.152 39.000 -0.038 0.000 1.128 19 F HN 0.715 nan 8.300 nan 0.000 0.475 20 T N 7.878 122.057 114.554 -0.625 0.000 2.799 20 T HA 0.604 4.955 4.350 0.001 0.000 0.286 20 T C 0.060 174.212 174.700 -0.913 0.000 0.973 20 T CA -0.354 61.400 62.100 -0.576 0.000 1.035 20 T CB 0.623 69.286 68.868 -0.343 0.000 0.932 20 T HN 0.556 nan 8.240 nan 0.000 0.469 21 I N -0.668 119.506 120.570 -0.659 0.000 3.206 21 I HA 0.897 5.068 4.170 0.001 0.000 0.313 21 I C 0.041 175.934 176.117 -0.373 0.000 1.103 21 I CA -2.058 58.841 61.300 -0.668 0.000 0.985 21 I CB 1.452 38.971 38.000 -0.802 0.000 1.240 21 I HN 0.581 nan 8.210 nan 0.000 0.464 22 A N 2.867 125.510 122.820 -0.295 0.000 2.561 22 A HA 0.321 4.641 4.320 0.001 0.000 0.251 22 A C 0.942 178.457 177.584 -0.115 0.000 1.062 22 A CA 0.155 52.096 52.037 -0.161 0.000 0.761 22 A CB -0.721 18.221 19.000 -0.097 0.000 0.986 22 A HN 1.022 nan 8.150 nan 0.000 0.510 23 L N 0.173 121.341 121.223 -0.093 0.000 4.988 23 L HA -0.317 4.024 4.340 0.001 0.000 0.439 23 L C 0.941 177.772 176.870 -0.065 0.000 1.080 23 L CA 0.992 55.794 54.840 -0.063 0.000 1.018 23 L CB -1.866 40.173 42.059 -0.034 0.000 1.945 23 L HN 1.179 nan 8.230 nan 0.000 0.782 24 G N -1.275 107.465 108.800 -0.100 0.000 2.731 24 G HA2 0.714 4.674 3.960 0.001 0.000 0.309 24 G HA3 0.714 4.674 3.960 0.001 0.000 0.309 24 G C -0.833 173.988 174.900 -0.132 0.000 1.273 24 G CA 0.371 45.419 45.100 -0.087 0.000 0.798 24 G HN 0.173 nan 8.290 nan 0.000 0.509 25 T N -2.523 111.979 114.554 -0.088 0.000 2.816 25 T HA 0.747 5.097 4.350 0.001 0.000 0.299 25 T C -1.213 173.483 174.700 -0.006 0.000 1.230 25 T CA -0.689 61.357 62.100 -0.090 0.000 1.007 25 T CB 1.844 70.675 68.868 -0.061 0.000 1.289 25 T HN 0.675 nan 8.240 nan 0.000 0.508 26 I N 1.511 122.111 120.570 0.050 0.000 2.478 26 I HA 0.350 4.521 4.170 0.001 0.000 0.287 26 I C 0.573 176.758 176.117 0.114 0.000 1.042 26 I CA -0.781 60.594 61.300 0.124 0.000 1.067 26 I CB 2.257 40.404 38.000 0.245 0.000 1.233 26 I HN 1.016 nan 8.210 nan 0.000 0.431 27 E N 3.026 123.273 120.200 0.078 0.000 2.562 27 E HA 0.239 4.590 4.350 0.001 0.000 0.214 27 E C 0.165 176.796 176.600 0.053 0.000 0.979 27 E CA -0.147 56.290 56.400 0.061 0.000 1.002 27 E CB 1.198 30.922 29.700 0.040 0.000 1.048 27 E HN 0.359 nan 8.360 nan 0.000 0.488 28 S N 0.323 116.057 115.700 0.057 0.000 2.546 28 S HA 0.626 5.097 4.470 0.001 0.000 0.274 28 S C -1.524 173.104 174.600 0.046 0.000 1.121 28 S CA -0.505 57.721 58.200 0.043 0.000 0.887 28 S CB 1.713 64.934 63.200 0.035 0.000 1.094 28 S HN 0.294 nan 8.310 nan 0.000 0.474 29 A N 3.394 126.231 122.820 0.028 0.000 2.366 29 A HA 0.548 4.869 4.320 0.001 0.000 0.322 29 A C -1.015 176.579 177.584 0.017 0.000 1.397 29 A CA -0.461 51.587 52.037 0.019 0.000 0.984 29 A CB -0.080 18.919 19.000 -0.002 0.000 1.149 29 A HN 0.701 nan 8.150 nan 0.000 0.540 30 D N 2.409 122.823 120.400 0.023 0.000 2.392 30 D HA 0.470 5.110 4.640 0.001 0.000 0.228 30 D C 0.171 176.476 176.300 0.009 0.000 1.074 30 D CA 0.225 54.235 54.000 0.018 0.000 0.838 30 D CB 1.520 42.335 40.800 0.024 0.000 1.067 30 D HN 0.532 nan 8.370 nan 0.000 0.511 31 S N 0.115 115.818 115.700 0.004 0.000 2.740 31 S HA 0.875 5.346 4.470 0.001 0.000 0.300 31 S C -0.609 173.994 174.600 0.004 0.000 1.147 31 S CA -1.064 57.135 58.200 -0.002 0.000 0.871 31 S CB 1.852 65.048 63.200 -0.007 0.000 1.173 31 S HN 0.337 nan 8.310 nan 0.000 0.510 32 A N 0.575 123.396 122.820 0.002 0.000 2.292 32 A HA 0.778 5.098 4.320 0.001 0.000 0.319 32 A C -0.611 176.989 177.584 0.026 0.000 1.206 32 A CA -0.809 51.234 52.037 0.010 0.000 0.835 32 A CB -0.019 18.980 19.000 -0.002 0.000 1.164 32 A HN 0.771 nan 8.150 nan 0.000 0.505 33 I N 2.967 123.564 120.570 0.044 0.000 2.406 33 I HA 0.392 4.563 4.170 0.001 0.000 0.290 33 I C -0.730 175.440 176.117 0.089 0.000 0.999 33 I CA -0.747 60.597 61.300 0.074 0.000 1.124 33 I CB 1.984 40.038 38.000 0.091 0.000 1.289 33 I HN 0.329 nan 8.210 nan 0.000 0.441 34 V N 5.734 125.702 119.914 0.090 0.000 2.667 34 V HA 0.423 4.544 4.120 0.001 0.000 0.308 34 V C -0.356 175.770 176.094 0.054 0.000 1.048 34 V CA -0.654 61.686 62.300 0.066 0.000 0.928 34 V CB 2.058 33.899 31.823 0.029 0.000 1.004 34 V HN 0.677 nan 8.190 nan 0.000 0.444 35 E N 3.767 123.981 120.200 0.022 0.000 2.255 35 E HA 0.504 4.855 4.350 0.001 0.000 0.256 35 E C -1.296 175.251 176.600 -0.089 0.000 0.887 35 E CA -0.377 55.963 56.400 -0.100 0.000 0.782 35 E CB 2.291 31.988 29.700 -0.005 0.000 1.214 35 E HN 0.527 nan 8.360 nan 0.000 0.417 36 I N 2.767 123.233 120.570 -0.173 0.000 2.315 36 I HA 0.164 4.335 4.170 0.001 0.000 0.291 36 I C 0.223 176.250 176.117 -0.150 0.000 1.006 36 I CA -0.327 60.875 61.300 -0.163 0.000 1.265 36 I CB 1.056 38.963 38.000 -0.155 0.000 1.387 36 I HN 0.498 nan 8.210 nan 0.000 0.475 37 E N 5.975 126.104 120.200 -0.119 0.000 2.175 37 E HA 0.360 4.710 4.350 0.001 0.000 0.278 37 E C -0.542 176.019 176.600 -0.066 0.000 0.969 37 E CA -0.602 55.765 56.400 -0.055 0.000 0.796 37 E CB 1.393 31.129 29.700 0.061 0.000 1.104 37 E HN 0.669 nan 8.360 nan 0.000 0.395 38 T N 1.424 115.945 114.554 -0.054 0.000 2.927 38 T HA 0.213 4.564 4.350 0.001 0.000 0.281 38 T C 1.021 175.708 174.700 -0.022 0.000 0.998 38 T CA -0.799 61.274 62.100 -0.045 0.000 1.019 38 T CB 1.378 70.221 68.868 -0.041 0.000 1.061 38 T HN 0.453 nan 8.240 nan 0.000 0.518 39 E N 0.859 121.048 120.200 -0.018 0.000 2.118 39 E HA -0.175 4.176 4.350 0.001 0.000 0.195 39 E C 1.998 178.596 176.600 -0.002 0.000 0.992 39 E CA 1.688 58.083 56.400 -0.009 0.000 0.804 39 E CB -0.145 29.550 29.700 -0.009 0.000 0.741 39 E HN 0.971 nan 8.360 nan 0.000 0.458 40 E N -0.547 119.652 120.200 -0.002 0.000 2.427 40 E HA 0.013 4.364 4.350 0.001 0.000 0.196 40 E C 1.204 177.806 176.600 0.004 0.000 1.028 40 E CA 0.752 57.154 56.400 0.002 0.000 0.864 40 E CB 0.109 29.812 29.700 0.005 0.000 0.813 40 E HN 0.209 nan 8.360 nan 0.000 0.514 41 G N 1.018 109.819 108.800 0.001 0.000 2.201 41 G HA2 -0.222 3.738 3.960 0.001 0.000 0.212 41 G HA3 -0.222 3.738 3.960 0.001 0.000 0.212 41 G C 0.171 175.069 174.900 -0.003 0.000 0.994 41 G CA -0.004 45.100 45.100 0.005 0.000 0.644 41 G HN 0.166 nan 8.290 nan 0.000 0.508 42 L N 1.104 122.318 121.223 -0.015 0.000 2.439 42 L HA 0.588 4.929 4.340 0.001 0.000 0.269 42 L C 0.412 177.241 176.870 -0.068 0.000 1.179 42 L CA -0.518 54.303 54.840 -0.032 0.000 0.828 42 L CB 1.379 43.420 42.059 -0.031 0.000 1.106 42 L HN -0.022 nan 8.230 nan 0.000 0.467 43 V N 1.237 121.088 119.914 -0.107 0.000 2.656 43 V HA 0.664 4.784 4.120 0.001 0.000 0.307 43 V C 0.292 176.199 176.094 -0.312 0.000 1.051 43 V CA -0.571 61.601 62.300 -0.214 0.000 0.893 43 V CB 1.857 33.523 31.823 -0.263 0.000 0.999 43 V HN 0.877 nan 8.190 nan 0.000 0.426 44 G N 2.217 110.808 108.800 -0.348 0.000 2.448 44 G HA2 0.671 4.632 3.960 0.001 0.000 0.324 44 G HA3 0.671 4.632 3.960 0.001 0.000 0.324 44 G C -1.772 172.882 174.900 -0.411 0.000 1.203 44 G CA -0.402 44.526 45.100 -0.287 0.000 0.954 44 G HN 0.461 nan 8.290 nan 0.000 0.480 45 Y N 0.030 120.304 120.300 -0.044 0.000 2.360 45 Y HA 0.671 5.222 4.550 0.001 0.000 0.337 45 Y C 0.827 176.717 175.900 -0.017 0.000 1.039 45 Y CA -0.205 57.878 58.100 -0.028 0.000 1.109 45 Y CB 2.649 41.087 38.460 -0.037 0.000 1.201 45 Y HN 0.774 nan 8.280 nan 0.000 0.458 46 G N 1.270 110.153 108.800 0.138 0.000 2.672 46 G HA2 0.600 4.561 3.960 0.001 0.000 0.292 46 G HA3 0.600 4.561 3.960 0.001 0.000 0.292 46 G C -2.000 172.946 174.900 0.076 0.000 1.375 46 G CA -0.819 44.331 45.100 0.083 0.000 0.890 46 G HN 0.516 nan 8.290 nan 0.000 0.476 47 E N -0.696 119.533 120.200 0.048 0.000 2.314 47 E HA 0.599 4.949 4.350 0.001 0.000 0.272 47 E C -0.651 175.958 176.600 0.014 0.000 0.884 47 E CA -1.054 55.364 56.400 0.031 0.000 0.753 47 E CB 2.055 31.766 29.700 0.019 0.000 1.213 47 E HN 0.746 nan 8.360 nan 0.000 0.432 48 G N 1.793 110.596 108.800 0.005 0.000 2.588 48 G HA2 0.534 4.495 3.960 0.001 0.000 0.312 48 G HA3 0.534 4.495 3.960 0.001 0.000 0.312 48 G C -0.387 174.498 174.900 -0.026 0.000 1.257 48 G CA -0.530 44.563 45.100 -0.011 0.000 0.994 48 G HN 0.432 nan 8.290 nan 0.000 0.498 49 G N 4.226 113.001 108.800 -0.041 0.000 2.356 49 G HA2 0.629 4.590 3.960 0.001 0.000 0.312 49 G HA3 0.629 4.590 3.960 0.001 0.000 0.312 49 G C -2.074 172.781 174.900 -0.075 0.000 1.096 49 G CA -1.136 43.932 45.100 -0.053 0.000 0.950 49 G HN 0.477 nan 8.290 nan 0.000 0.428 50 P HA 0.403 nan 4.420 nan 0.000 0.275 50 P C 0.227 177.439 177.300 -0.147 0.000 1.266 50 P CA -0.281 62.765 63.100 -0.089 0.000 0.793 50 P CB 1.686 33.353 31.700 -0.056 0.000 1.074 51 G N 0.354 109.021 108.800 -0.220 0.000 3.967 51 G HA2 0.083 4.044 3.960 0.001 0.000 0.275 51 G HA3 0.083 4.044 3.960 0.001 0.000 0.275 51 G C 0.395 174.993 174.900 -0.503 0.000 3.717 51 G CA -0.340 44.460 45.100 -0.500 0.000 0.565 51 G HN 0.522 nan 8.290 nan 0.000 0.255 52 I N 1.166 121.547 120.570 -0.315 0.000 2.194 52 I HA -0.169 4.002 4.170 0.001 0.000 0.246 52 I C 2.410 178.483 176.117 -0.073 0.000 1.093 52 I CA 1.897 63.133 61.300 -0.107 0.000 1.355 52 I CB 0.090 38.109 38.000 0.031 0.000 1.046 52 I HN 0.528 nan 8.210 nan 0.000 0.413 53 F N -0.458 119.543 119.950 0.084 0.000 2.604 53 F HA 0.107 4.635 4.527 0.001 0.000 0.298 53 F C 1.714 177.576 175.800 0.103 0.000 1.131 53 F CA 0.649 58.697 58.000 0.080 0.000 1.457 53 F CB -0.820 38.220 39.000 0.066 0.000 1.095 53 F HN -0.026 nan 8.300 nan 0.000 0.574 54 I N 0.126 120.574 120.570 -0.203 0.000 3.366 54 I HA -0.034 4.136 4.170 0.001 0.000 0.267 54 I C 2.127 178.353 176.117 0.181 0.000 1.149 54 I CA 1.163 62.475 61.300 0.020 0.000 1.436 54 I CB -0.078 37.858 38.000 -0.108 0.000 1.379 54 I HN 0.212 nan 8.210 nan 0.000 0.460 55 T N -2.815 111.798 114.554 0.098 0.000 2.985 55 T HA 0.338 4.689 4.350 0.001 0.000 0.254 55 T C 1.525 176.414 174.700 0.316 0.000 1.021 55 T CA 0.560 62.874 62.100 0.357 0.000 0.957 55 T CB 0.993 69.985 68.868 0.208 0.000 1.047 55 T HN 0.465 nan 8.240 nan 0.000 0.511 56 G N 1.581 110.461 108.800 0.133 0.000 2.199 56 G HA2 -0.227 3.733 3.960 0.001 0.000 0.254 56 G HA3 -0.227 3.733 3.960 0.001 0.000 0.254 56 G C -0.102 174.849 174.900 0.086 0.000 0.982 56 G CA -0.009 45.164 45.100 0.122 0.000 0.632 56 G HN 0.585 nan 8.290 nan 0.000 0.529 57 E N 1.948 122.178 120.200 0.049 0.000 2.376 57 E HA 0.386 4.737 4.350 0.001 0.000 0.266 57 E C 0.895 177.477 176.600 -0.030 0.000 1.009 57 E CA 0.978 57.372 56.400 -0.010 0.000 0.902 57 E CB 0.977 30.638 29.700 -0.064 0.000 0.972 57 E HN 0.645 nan 8.360 nan 0.000 0.439 58 T N -0.549 113.994 114.554 -0.019 0.000 2.950 58 T HA 0.288 4.639 4.350 0.001 0.000 0.288 58 T C 0.932 175.618 174.700 -0.023 0.000 1.035 58 T CA -0.912 61.179 62.100 -0.013 0.000 1.028 58 T CB 1.278 70.147 68.868 0.002 0.000 1.109 58 T HN 0.250 nan 8.240 nan 0.000 0.514 59 L N 1.736 122.951 121.223 -0.014 0.000 2.056 59 L HA 0.186 4.527 4.340 0.001 0.000 0.207 59 L C 2.740 179.597 176.870 -0.022 0.000 1.078 59 L CA 2.413 57.244 54.840 -0.016 0.000 0.749 59 L CB -1.424 40.633 42.059 -0.004 0.000 0.901 59 L HN 0.942 nan 8.230 nan 0.000 0.433 60 A N -0.548 122.263 122.820 -0.016 0.000 1.902 60 A HA -0.086 4.235 4.320 0.001 0.000 0.217 60 A C 2.325 179.887 177.584 -0.036 0.000 1.181 60 A CA 1.635 53.659 52.037 -0.020 0.000 0.623 60 A CB -1.586 17.407 19.000 -0.011 0.000 0.818 60 A HN 0.529 nan 8.150 nan 0.000 0.443 61 G N -1.463 107.315 108.800 -0.036 0.000 2.408 61 G HA2 -0.085 3.875 3.960 0.001 0.000 0.217 61 G HA3 -0.085 3.875 3.960 0.001 0.000 0.217 61 G C 1.544 176.392 174.900 -0.087 0.000 1.150 61 G CA 1.564 46.632 45.100 -0.053 0.000 0.776 61 G HN 0.431 nan 8.290 nan 0.000 0.542 62 T N 1.393 115.901 114.554 -0.077 0.000 2.777 62 T HA -0.008 4.343 4.350 0.001 0.000 0.266 62 T C 2.429 177.067 174.700 -0.104 0.000 1.040 62 T CA 0.759 62.801 62.100 -0.096 0.000 1.141 62 T CB -0.175 68.653 68.868 -0.067 0.000 0.868 62 T HN 0.139 nan 8.240 nan 0.000 0.444 63 L N 0.703 121.882 121.223 -0.073 0.000 2.017 63 L HA -0.111 4.230 4.340 0.001 0.000 0.208 63 L C 2.799 179.613 176.870 -0.093 0.000 1.073 63 L CA 1.576 56.377 54.840 -0.064 0.000 0.745 63 L CB -0.511 41.525 42.059 -0.038 0.000 0.894 63 L HN 0.355 nan 8.230 nan 0.000 0.432 64 E N -0.218 119.923 120.200 -0.099 0.000 2.051 64 E HA -0.220 4.130 4.350 0.001 0.000 0.192 64 E C 1.966 178.450 176.600 -0.194 0.000 0.991 64 E CA 1.966 58.297 56.400 -0.114 0.000 0.799 64 E CB 0.053 29.698 29.700 -0.091 0.000 0.748 64 E HN 0.373 nan 8.360 nan 0.000 0.449 65 T N 1.170 115.560 114.554 -0.275 0.000 2.746 65 T HA -0.103 4.248 4.350 0.001 0.000 0.267 65 T C 1.895 176.175 174.700 -0.701 0.000 1.039 65 T CA 1.311 63.089 62.100 -0.537 0.000 1.142 65 T CB -0.195 68.320 68.868 -0.589 0.000 0.866 65 T HN 0.197 nan 8.240 nan 0.000 0.444 66 I N 1.088 121.424 120.570 -0.391 0.000 2.208 66 I HA -0.163 4.008 4.170 0.001 0.000 0.245 66 I C 2.717 178.766 176.117 -0.114 0.000 1.097 66 I CA 1.179 62.363 61.300 -0.192 0.000 1.363 66 I CB -0.363 37.599 38.000 -0.063 0.000 1.051 66 I HN 0.223 nan 8.210 nan 0.000 0.413 67 E N 0.760 120.886 120.200 -0.123 0.000 2.077 67 E HA -0.191 4.159 4.350 0.001 0.000 0.193 67 E C 2.367 178.929 176.600 -0.064 0.000 0.989 67 E CA 1.192 57.550 56.400 -0.071 0.000 0.800 67 E CB -0.240 29.421 29.700 -0.064 0.000 0.746 67 E HN 0.530 nan 8.360 nan 0.000 0.452 68 L N -0.002 121.147 121.223 -0.124 0.000 2.027 68 L HA -0.165 4.176 4.340 0.001 0.000 0.206 68 L C 2.525 179.438 176.870 0.070 0.000 1.074 68 L CA 0.938 55.737 54.840 -0.069 0.000 0.745 68 L CB -0.467 41.508 42.059 -0.139 0.000 0.898 68 L HN 0.039 nan 8.230 nan 0.000 0.433 69 F N 0.547 120.464 119.950 -0.054 0.000 2.095 69 F HA -0.118 4.410 4.527 0.002 0.000 0.298 69 F C 2.558 178.311 175.800 -0.079 0.000 1.104 69 F CA 1.023 58.981 58.000 -0.070 0.000 1.232 69 F CB -1.771 37.178 39.000 -0.084 0.000 0.987 69 F HN 0.029 nan 8.300 nan 0.000 0.475 70 G N -0.523 108.353 108.800 0.127 0.000 2.476 70 G HA2 -0.242 3.719 3.960 0.001 0.000 0.218 70 G HA3 -0.242 3.719 3.960 0.001 0.000 0.218 70 G C 1.564 176.457 174.900 -0.012 0.000 1.164 70 G CA 0.635 45.745 45.100 0.017 0.000 0.768 70 G HN 0.251 nan 8.290 nan 0.000 0.560 71 Q N 0.262 120.061 119.800 -0.001 0.000 2.297 71 Q HA 0.133 4.473 4.340 0.001 0.000 0.204 71 Q C 2.715 178.712 176.000 -0.005 0.000 0.962 71 Q CA 1.095 56.891 55.803 -0.012 0.000 0.879 71 Q CB -0.370 28.363 28.738 -0.009 0.000 0.947 71 Q HN 0.499 nan 8.270 nan 0.000 0.462 72 A N 0.855 123.685 122.820 0.016 0.000 2.072 72 A HA 0.013 4.334 4.320 0.001 0.000 0.216 72 A C 1.832 179.402 177.584 -0.023 0.000 1.156 72 A CA 0.471 52.513 52.037 0.008 0.000 0.701 72 A CB -0.336 18.688 19.000 0.040 0.000 0.816 72 A HN 0.439 nan 8.150 nan 0.000 0.458 73 I N -3.440 117.108 120.570 -0.037 0.000 3.956 73 I HA 0.356 4.527 4.170 0.001 0.000 0.333 73 I C -0.015 176.063 176.117 -0.066 0.000 1.302 73 I CA -0.416 60.843 61.300 -0.068 0.000 1.122 73 I CB -0.081 37.858 38.000 -0.102 0.000 1.013 73 I HN -0.044 nan 8.210 nan 0.000 0.405 74 I N 3.453 123.990 120.570 -0.055 0.000 2.775 74 I HA 0.094 4.265 4.170 0.001 0.000 0.290 74 I C 1.530 177.619 176.117 -0.047 0.000 1.203 74 I CA 1.564 62.830 61.300 -0.057 0.000 1.433 74 I CB 0.429 38.399 38.000 -0.050 0.000 1.354 74 I HN 0.576 nan 8.210 nan 0.000 0.579 75 G N 5.129 113.901 108.800 -0.046 0.000 2.217 75 G HA2 -0.229 3.731 3.960 0.001 0.000 0.246 75 G HA3 -0.229 3.731 3.960 0.001 0.000 0.246 75 G C 0.156 175.033 174.900 -0.037 0.000 0.990 75 G CA -0.431 44.648 45.100 -0.036 0.000 0.627 75 G HN 0.450 nan 8.290 nan 0.000 0.522 76 L N 0.645 121.838 121.223 -0.049 0.000 2.421 76 L HA 0.446 4.787 4.340 0.001 0.000 0.263 76 L C 0.597 177.438 176.870 -0.048 0.000 1.122 76 L CA -1.007 53.802 54.840 -0.051 0.000 0.804 76 L CB 0.756 42.772 42.059 -0.071 0.000 1.150 76 L HN 0.163 nan 8.230 nan 0.000 0.457 77 N N 1.598 120.279 118.700 -0.031 0.000 2.444 77 N HA 0.176 4.917 4.740 0.001 0.000 0.271 77 N C -2.010 173.473 175.510 -0.045 0.000 1.069 77 N CA -1.776 51.272 53.050 -0.003 0.000 0.965 77 N CB 1.878 40.395 38.487 0.051 0.000 1.092 77 N HN 0.219 nan 8.380 nan 0.000 0.476 78 P HA -0.053 nan 4.420 nan 0.000 0.219 78 P C 0.795 177.901 177.300 -0.323 0.000 1.146 78 P CA 1.105 64.058 63.100 -0.245 0.000 0.808 78 P CB 0.042 31.551 31.700 -0.318 0.000 0.779 79 F N -1.222 118.645 119.950 -0.138 0.000 2.365 79 F HA -0.040 4.488 4.527 0.002 0.000 0.300 79 F C 1.400 177.124 175.800 -0.128 0.000 1.090 79 F CA 0.783 58.701 58.000 -0.137 0.000 1.408 79 F CB -0.831 38.116 39.000 -0.088 0.000 1.060 79 F HN -0.120 nan 8.300 nan 0.000 0.534 80 N N 1.325 120.044 118.700 0.032 0.000 3.254 80 N HA -0.037 4.703 4.740 0.001 0.000 0.308 80 N C 1.334 176.789 175.510 -0.091 0.000 1.281 80 N CA 0.116 53.158 53.050 -0.013 0.000 1.212 80 N CB -0.491 37.984 38.487 -0.019 0.000 1.478 80 N HN 0.165 nan 8.380 nan 0.000 0.548 81 I N 0.552 121.049 120.570 -0.123 0.000 2.493 81 I HA -0.142 4.029 4.170 0.001 0.000 0.254 81 I C 1.809 177.800 176.117 -0.210 0.000 1.160 81 I CA 1.238 62.420 61.300 -0.197 0.000 1.445 81 I CB 0.136 37.998 38.000 -0.230 0.000 1.086 81 I HN 0.277 nan 8.210 nan 0.000 0.433 82 E N 0.542 120.667 120.200 -0.125 0.000 2.051 82 E HA -0.289 4.062 4.350 0.001 0.000 0.192 82 E C 2.151 178.705 176.600 -0.077 0.000 0.991 82 E CA 1.356 57.703 56.400 -0.089 0.000 0.799 82 E CB -0.304 29.404 29.700 0.013 0.000 0.748 82 E HN 0.533 nan 8.360 nan 0.000 0.449 83 K N 0.703 121.060 120.400 -0.071 0.000 2.103 83 K HA -0.037 4.283 4.320 0.001 0.000 0.204 83 K C 2.286 178.815 176.600 -0.117 0.000 1.052 83 K CA 0.514 56.758 56.287 -0.072 0.000 0.945 83 K CB -0.060 32.406 32.500 -0.058 0.000 0.722 83 K HN -0.001 nan 8.250 nan 0.000 0.443 84 I N 0.728 121.198 120.570 -0.165 0.000 2.208 84 I HA -0.314 3.856 4.170 0.001 0.000 0.245 84 I C 2.297 178.208 176.117 -0.344 0.000 1.097 84 I CA 1.223 62.370 61.300 -0.256 0.000 1.363 84 I CB -0.337 37.485 38.000 -0.298 0.000 1.051 84 I HN 0.336 nan 8.210 nan 0.000 0.413 85 H N -0.002 118.904 119.070 -0.274 0.000 2.428 85 H HA -0.129 4.427 4.556 0.001 0.000 0.296 85 H C 2.087 177.303 175.328 -0.186 0.000 1.062 85 H CA 1.307 57.201 56.048 -0.257 0.000 1.350 85 H CB 0.076 29.670 29.762 -0.280 0.000 1.403 85 H HN 0.457 nan 8.280 nan 0.000 0.533 86 E N 0.831 121.006 120.200 -0.042 0.000 2.058 86 E HA -0.129 4.221 4.350 0.001 0.000 0.194 86 E C 2.261 178.821 176.600 -0.067 0.000 0.997 86 E CA 1.327 57.707 56.400 -0.033 0.000 0.801 86 E CB 0.182 29.866 29.700 -0.028 0.000 0.746 86 E HN 0.089 nan 8.360 nan 0.000 0.450 87 V N 1.228 121.074 119.914 -0.112 0.000 2.295 87 V HA -0.311 3.810 4.120 0.001 0.000 0.246 87 V C 2.538 178.530 176.094 -0.170 0.000 1.049 87 V CA 2.142 64.371 62.300 -0.117 0.000 1.024 87 V CB -0.490 31.254 31.823 -0.131 0.000 0.648 87 V HN 0.394 nan 8.190 nan 0.000 0.447 88 M N -0.357 119.021 119.600 -0.371 0.000 2.159 88 M HA -0.184 4.296 4.480 0.001 0.000 0.263 88 M C 1.931 178.102 176.300 -0.215 0.000 1.063 88 M CA 1.768 56.663 55.300 -0.675 0.000 1.110 88 M CB -0.666 31.212 32.600 -1.205 0.000 1.374 88 M HN 0.326 nan 8.290 nan 0.000 0.411 89 D N 0.449 120.787 120.400 -0.103 0.000 2.178 89 D HA -0.091 4.550 4.640 0.001 0.000 0.202 89 D C 1.863 178.192 176.300 0.048 0.000 0.974 89 D CA 1.102 55.114 54.000 0.020 0.000 0.841 89 D CB -0.153 40.671 40.800 0.039 0.000 0.953 89 D HN 0.336 nan 8.370 nan 0.000 0.478 90 K N 0.029 120.444 120.400 0.024 0.000 2.155 90 K HA 0.027 4.348 4.320 0.001 0.000 0.203 90 K C 2.156 178.798 176.600 0.070 0.000 1.052 90 K CA 0.463 56.774 56.287 0.040 0.000 0.948 90 K CB 0.196 32.708 32.500 0.020 0.000 0.728 90 K HN 0.168 nan 8.250 nan 0.000 0.448 91 I N -0.225 120.409 120.570 0.108 0.000 2.277 91 I HA -0.122 4.049 4.170 0.001 0.000 0.243 91 I C 1.136 177.362 176.117 0.182 0.000 1.094 91 I CA 0.500 61.901 61.300 0.168 0.000 1.393 91 I CB 0.229 38.410 38.000 0.302 0.000 1.078 91 I HN -0.071 nan 8.210 nan 0.000 0.417 92 S N -0.336 115.514 115.700 0.249 0.000 2.532 92 S HA 0.598 5.069 4.470 0.001 0.000 0.299 92 S C 0.501 175.214 174.600 0.187 0.000 1.105 92 S CA -0.395 57.931 58.200 0.210 0.000 1.018 92 S CB 1.827 65.184 63.200 0.260 0.000 1.021 92 S HN 0.213 nan 8.310 nan 0.000 0.483 93 A N 3.740 126.660 122.820 0.167 0.000 2.066 93 A HA 0.349 4.670 4.320 0.001 0.000 0.218 93 A C 0.246 178.005 177.584 0.293 0.000 1.157 93 A CA 0.648 52.793 52.037 0.180 0.000 0.670 93 A CB -0.209 18.873 19.000 0.137 0.000 0.804 93 A HN 0.971 nan 8.150 nan 0.000 0.453 94 F N -1.830 118.177 119.950 0.094 0.000 2.881 94 F HA 0.510 5.038 4.527 0.001 0.000 0.348 94 F C -0.633 175.235 175.800 0.112 0.000 1.240 94 F CA -0.383 57.678 58.000 0.101 0.000 1.130 94 F CB 1.047 40.089 39.000 0.070 0.000 1.417 94 F HN 0.135 nan 8.300 nan 0.000 0.585 95 A N 7.517 130.077 122.820 -0.433 0.000 3.306 95 A HA 0.379 4.700 4.320 0.001 0.000 0.236 95 A C -2.484 174.945 177.584 -0.259 0.000 1.182 95 A CA -0.548 51.283 52.037 -0.343 0.000 1.024 95 A CB -0.154 18.811 19.000 -0.059 0.000 1.384 95 A HN 0.386 nan 8.150 nan 0.000 0.751 96 P HA -0.227 nan 4.420 nan 0.000 0.216 96 P C 1.606 178.846 177.300 -0.099 0.000 1.150 96 P CA 2.088 65.071 63.100 -0.194 0.000 0.843 96 P CB 0.233 31.814 31.700 -0.199 0.000 0.787 97 A N 0.663 123.407 122.820 -0.126 0.000 1.873 97 A HA -0.028 4.293 4.320 0.001 0.000 0.215 97 A C 2.560 180.134 177.584 -0.017 0.000 1.186 97 A CA 2.263 54.257 52.037 -0.072 0.000 0.616 97 A CB -1.561 17.387 19.000 -0.085 0.000 0.823 97 A HN 0.235 nan 8.150 nan 0.000 0.442 98 A N -0.170 122.648 122.820 -0.003 0.000 1.898 98 A HA -0.143 4.178 4.320 0.001 0.000 0.216 98 A C 2.108 179.841 177.584 0.249 0.000 1.181 98 A CA 1.775 53.858 52.037 0.077 0.000 0.620 98 A CB -0.430 18.539 19.000 -0.052 0.000 0.819 98 A HN 0.544 nan 8.150 nan 0.000 0.442 99 K N -0.238 120.318 120.400 0.260 0.000 2.097 99 K HA -0.027 4.294 4.320 0.001 0.000 0.206 99 K C 2.272 178.902 176.600 0.049 0.000 1.049 99 K CA 1.042 57.395 56.287 0.109 0.000 0.933 99 K CB -0.308 32.230 32.500 0.064 0.000 0.717 99 K HN 0.434 nan 8.250 nan 0.000 0.442 100 A N 1.670 124.529 122.820 0.066 0.000 1.933 100 A HA -0.105 4.216 4.320 0.001 0.000 0.218 100 A C 2.396 180.009 177.584 0.049 0.000 1.175 100 A CA 1.749 53.822 52.037 0.060 0.000 0.628 100 A CB -0.651 18.365 19.000 0.025 0.000 0.814 100 A HN 0.321 nan 8.150 nan 0.000 0.444 101 A N 0.099 122.946 122.820 0.045 0.000 1.883 101 A HA -0.100 4.221 4.320 0.001 0.000 0.217 101 A C 2.037 179.640 177.584 0.031 0.000 1.186 101 A CA 1.723 53.784 52.037 0.041 0.000 0.624 101 A CB -0.492 18.533 19.000 0.042 0.000 0.822 101 A HN 0.409 nan 8.150 nan 0.000 0.444 102 I N 0.866 121.449 120.570 0.022 0.000 2.202 102 I HA -0.216 3.955 4.170 0.001 0.000 0.242 102 I C 2.271 178.346 176.117 -0.071 0.000 1.091 102 I CA 2.166 63.443 61.300 -0.039 0.000 1.368 102 I CB -1.588 36.357 38.000 -0.092 0.000 1.058 102 I HN 0.680 nan 8.210 nan 0.000 0.410 103 D N 1.278 121.647 120.400 -0.052 0.000 2.092 103 D HA -0.217 4.424 4.640 0.001 0.000 0.193 103 D C 2.164 178.579 176.300 0.191 0.000 0.994 103 D CA 1.473 55.510 54.000 0.062 0.000 0.828 103 D CB -0.407 40.537 40.800 0.239 0.000 0.963 103 D HN 0.346 nan 8.370 nan 0.000 0.450 104 I N 0.804 121.461 120.570 0.144 0.000 2.163 104 I HA -0.278 3.893 4.170 0.001 0.000 0.243 104 I C 2.691 178.864 176.117 0.093 0.000 1.085 104 I CA 1.304 62.683 61.300 0.132 0.000 1.347 104 I CB -0.510 37.531 38.000 0.069 0.000 1.044 104 I HN 0.214 nan 8.210 nan 0.000 0.408 105 A N -0.274 122.566 122.820 0.032 0.000 1.933 105 A HA -0.238 4.083 4.320 0.001 0.000 0.218 105 A C 2.430 179.966 177.584 -0.080 0.000 1.175 105 A CA 1.881 53.903 52.037 -0.024 0.000 0.628 105 A CB -1.181 17.786 19.000 -0.055 0.000 0.814 105 A HN 0.563 nan 8.150 nan 0.000 0.444 106 C N -2.397 116.841 119.300 -0.103 0.000 2.446 106 C HA -0.059 4.402 4.460 0.001 0.000 0.277 106 C C 2.462 177.276 174.990 -0.293 0.000 1.275 106 C CA 0.851 59.730 59.018 -0.233 0.000 1.727 106 C CB -1.614 25.948 27.740 -0.297 0.000 2.010 106 C HN 0.717 nan 8.230 nan 0.000 0.486 107 Y N 0.886 121.099 120.300 -0.146 0.000 2.293 107 Y HA -0.167 4.384 4.550 0.001 0.000 0.291 107 Y C 2.293 178.096 175.900 -0.162 0.000 1.137 107 Y CA 1.911 59.924 58.100 -0.146 0.000 1.202 107 Y CB -0.387 38.031 38.460 -0.071 0.000 0.990 107 Y HN 0.320 nan 8.280 nan 0.000 0.537 108 D N 0.179 120.583 120.400 0.007 0.000 2.117 108 D HA -0.169 4.472 4.640 0.001 0.000 0.197 108 D C 2.020 178.264 176.300 -0.094 0.000 0.987 108 D CA 1.249 55.226 54.000 -0.038 0.000 0.829 108 D CB -0.259 40.540 40.800 -0.001 0.000 0.961 108 D HN 0.287 nan 8.370 nan 0.000 0.460 109 L N -0.346 120.784 121.223 -0.154 0.000 2.083 109 L HA -0.139 4.202 4.340 0.001 0.000 0.209 109 L C 2.724 179.427 176.870 -0.278 0.000 1.083 109 L CA 0.777 55.498 54.840 -0.197 0.000 0.752 109 L CB -0.307 41.614 42.059 -0.230 0.000 0.899 109 L HN 0.147 nan 8.230 nan 0.000 0.433 110 M N -0.840 118.488 119.600 -0.454 0.000 2.086 110 M HA -0.155 4.326 4.480 0.001 0.000 0.261 110 M C 2.314 178.541 176.300 -0.122 0.000 1.067 110 M CA 1.998 56.897 55.300 -0.668 0.000 1.116 110 M CB -0.914 31.251 32.600 -0.726 0.000 1.348 110 M HN 0.361 nan 8.290 nan 0.000 0.407 111 G N -0.381 108.373 108.800 -0.077 0.000 2.418 111 G HA2 -0.212 3.748 3.960 0.001 0.000 0.217 111 G HA3 -0.212 3.748 3.960 0.001 0.000 0.217 111 G C 1.401 176.298 174.900 -0.004 0.000 1.158 111 G CA 0.482 45.571 45.100 -0.019 0.000 0.771 111 G HN 0.487 nan 8.290 nan 0.000 0.545 112 Q N -0.245 119.541 119.800 -0.025 0.000 2.084 112 Q HA -0.092 4.249 4.340 0.001 0.000 0.202 112 Q C 2.503 178.519 176.000 0.026 0.000 0.978 112 Q CA 1.470 57.270 55.803 -0.005 0.000 0.844 112 Q CB -0.114 28.612 28.738 -0.021 0.000 0.898 112 Q HN 0.344 nan 8.270 nan 0.000 0.426 113 K N 0.932 121.365 120.400 0.054 0.000 2.057 113 K HA -0.050 4.271 4.320 0.001 0.000 0.206 113 K C 1.645 178.324 176.600 0.133 0.000 1.050 113 K CA 1.380 57.740 56.287 0.121 0.000 0.935 113 K CB -0.292 32.358 32.500 0.251 0.000 0.715 113 K HN 0.154 nan 8.250 nan 0.000 0.439 114 A N 0.236 123.158 122.820 0.170 0.000 2.167 114 A HA 0.006 4.326 4.320 0.001 0.000 0.214 114 A C -0.113 177.503 177.584 0.054 0.000 1.151 114 A CA 0.687 52.794 52.037 0.117 0.000 0.735 114 A CB -0.327 18.767 19.000 0.158 0.000 0.802 114 A HN 0.491 nan 8.150 nan 0.000 0.467 115 Q N -1.484 118.341 119.800 0.042 0.000 2.460 115 Q HA -0.161 4.179 4.340 0.001 0.000 0.311 115 Q C -1.202 174.800 176.000 0.003 0.000 1.396 115 Q CA 0.690 56.504 55.803 0.019 0.000 0.838 115 Q CB -1.890 26.859 28.738 0.018 0.000 1.140 115 Q HN 0.644 nan 8.270 nan 0.000 0.415 116 L N -0.943 120.274 121.223 -0.010 0.000 2.434 116 L HA 0.601 4.941 4.340 0.001 0.000 0.260 116 L C -2.417 174.394 176.870 -0.098 0.000 0.983 116 L CA -2.376 52.432 54.840 -0.053 0.000 0.820 116 L CB 2.200 44.233 42.059 -0.044 0.000 1.361 116 L HN -0.156 nan 8.230 nan 0.000 0.410 117 P HA 0.050 nan 4.420 nan 0.000 0.271 117 P C 0.403 177.548 177.300 -0.258 0.000 1.218 117 P CA -0.414 62.564 63.100 -0.203 0.000 0.780 117 P CB 0.767 32.255 31.700 -0.353 0.000 0.901 118 L N 4.323 125.430 121.223 -0.193 0.000 2.042 118 L HA -0.217 4.123 4.340 0.001 0.000 0.210 118 L C 2.059 178.969 176.870 0.067 0.000 1.076 118 L CA 1.970 56.738 54.840 -0.120 0.000 0.749 118 L CB -1.756 40.102 42.059 -0.334 0.000 0.893 118 L HN 0.471 nan 8.230 nan 0.000 0.432 119 Y N -1.638 118.895 120.300 0.389 0.000 2.384 119 Y HA -0.175 4.375 4.550 0.001 0.000 0.289 119 Y C 2.082 178.066 175.900 0.139 0.000 1.152 119 Y CA 1.150 59.387 58.100 0.229 0.000 1.258 119 Y CB -1.284 37.269 38.460 0.155 0.000 0.979 119 Y HN 0.275 nan 8.280 nan 0.000 0.549 120 Q N 0.704 120.364 119.800 -0.234 0.000 2.297 120 Q HA 0.063 4.404 4.340 0.001 0.000 0.204 120 Q C 2.031 178.052 176.000 0.035 0.000 0.962 120 Q CA 0.992 56.749 55.803 -0.077 0.000 0.879 120 Q CB -0.030 28.580 28.738 -0.213 0.000 0.947 120 Q HN 0.633 nan 8.270 nan 0.000 0.462 121 L N -0.243 121.008 121.223 0.046 0.000 2.567 121 L HA 0.081 4.421 4.340 0.001 0.000 0.225 121 L C 1.431 178.380 176.870 0.131 0.000 1.119 121 L CA 0.207 55.110 54.840 0.106 0.000 0.871 121 L CB 0.143 42.287 42.059 0.141 0.000 1.036 121 L HN 0.077 nan 8.230 nan 0.000 0.459 122 L N -1.101 120.195 121.223 0.121 0.000 2.769 122 L HA 0.388 4.729 4.340 0.001 0.000 0.240 122 L C 1.225 178.155 176.870 0.100 0.000 1.163 122 L CA 0.447 55.346 54.840 0.098 0.000 0.962 122 L CB 0.431 42.527 42.059 0.062 0.000 1.258 122 L HN 0.308 nan 8.230 nan 0.000 0.513 123 G N -1.145 107.729 108.800 0.124 0.000 3.006 123 G HA2 -0.139 3.821 3.960 0.001 0.000 0.195 123 G HA3 -0.139 3.821 3.960 0.001 0.000 0.195 123 G C 0.954 175.960 174.900 0.176 0.000 1.034 123 G CA -0.165 45.010 45.100 0.124 0.000 0.807 123 G HN 0.302 nan 8.290 nan 0.000 0.469 124 G N -0.286 108.652 108.800 0.229 0.000 2.212 124 G HA2 -0.368 3.593 3.960 0.001 0.000 0.267 124 G HA3 -0.368 3.593 3.960 0.001 0.000 0.267 124 G C 0.960 175.998 174.900 0.231 0.000 1.002 124 G CA 1.437 46.703 45.100 0.276 0.000 0.729 124 G HN 1.397 nan 8.290 nan 0.000 0.517 125 Y N 0.599 120.941 120.300 0.070 0.000 2.165 125 Y HA 0.165 4.715 4.550 0.001 0.000 0.286 125 Y C 1.360 177.251 175.900 -0.015 0.000 1.155 125 Y CA 2.049 60.163 58.100 0.023 0.000 1.164 125 Y CB 0.362 38.828 38.460 0.009 0.000 0.978 125 Y HN 0.367 nan 8.280 nan 0.000 0.513 126 D N -2.277 118.114 120.400 -0.015 0.000 2.615 126 D HA 0.124 4.765 4.640 0.001 0.000 0.267 126 D C -0.812 175.242 176.300 -0.411 0.000 1.236 126 D CA -0.320 53.566 54.000 -0.190 0.000 0.839 126 D CB 0.844 41.562 40.800 -0.137 0.000 1.380 126 D HN 0.168 nan 8.370 nan 0.000 0.433 127 N N 0.313 118.698 118.700 -0.525 0.000 2.235 127 N HA 0.069 4.810 4.740 0.001 0.000 0.231 127 N C -0.382 174.799 175.510 -0.548 0.000 1.177 127 N CA -0.153 52.319 53.050 -0.964 0.000 0.874 127 N CB 0.432 38.502 38.487 -0.695 0.000 1.097 127 N HN 0.555 nan 8.380 nan 0.000 0.518 128 Q N -1.817 117.775 119.800 -0.346 0.000 2.575 128 Q HA 0.667 5.008 4.340 0.001 0.000 0.290 128 Q C -1.986 173.928 176.000 -0.143 0.000 0.963 128 Q CA -1.105 54.570 55.803 -0.214 0.000 0.783 128 Q CB 1.997 30.643 28.738 -0.153 0.000 1.467 128 Q HN -0.109 nan 8.270 nan 0.000 0.402 129 V N 1.280 121.138 119.914 -0.093 0.000 2.969 129 V HA 0.525 4.646 4.120 0.001 0.000 0.304 129 V C -1.632 174.452 176.094 -0.015 0.000 1.192 129 V CA -0.725 61.547 62.300 -0.046 0.000 0.962 129 V CB 2.164 33.964 31.823 -0.039 0.000 1.045 129 V HN 0.837 nan 8.190 nan 0.000 0.428 130 I N 4.929 125.501 120.570 0.002 0.000 2.342 130 I HA 0.424 4.595 4.170 0.001 0.000 0.291 130 I C 0.411 176.571 176.117 0.072 0.000 1.010 130 I CA 0.131 61.446 61.300 0.024 0.000 1.308 130 I CB 1.688 39.697 38.000 0.015 0.000 1.400 130 I HN 0.713 nan 8.210 nan 0.000 0.488 131 T N 3.881 118.519 114.554 0.139 0.000 2.940 131 T HA 0.363 4.714 4.350 0.001 0.000 0.288 131 T C -0.457 174.433 174.700 0.317 0.000 1.033 131 T CA -0.765 61.455 62.100 0.199 0.000 1.033 131 T CB 1.220 70.225 68.868 0.228 0.000 1.079 131 T HN 0.693 nan 8.240 nan 0.000 0.496 132 D N 2.013 122.551 120.400 0.230 0.000 2.478 132 D HA 0.507 5.148 4.640 0.001 0.000 0.274 132 D C -0.336 176.048 176.300 0.139 0.000 1.234 132 D CA -0.581 53.547 54.000 0.213 0.000 1.069 132 D CB 0.524 41.380 40.800 0.094 0.000 1.113 132 D HN 0.586 nan 8.370 nan 0.000 0.571 133 I N -1.510 118.996 120.570 -0.106 0.000 2.656 133 I HA 0.273 4.444 4.170 0.001 0.000 0.292 133 I C -1.202 174.814 176.117 -0.168 0.000 1.144 133 I CA -0.516 60.631 61.300 -0.256 0.000 1.038 133 I CB 2.094 39.555 38.000 -0.898 0.000 1.244 133 I HN 0.315 nan 8.210 nan 0.000 0.420 134 T N 7.597 122.090 114.554 -0.101 0.000 2.817 134 T HA 0.446 4.797 4.350 0.001 0.000 0.293 134 T C -0.148 174.511 174.700 -0.069 0.000 0.964 134 T CA -0.251 61.808 62.100 -0.069 0.000 1.085 134 T CB 0.569 69.406 68.868 -0.053 0.000 0.921 134 T HN 0.307 nan 8.240 nan 0.000 0.502 135 L N 2.983 124.175 121.223 -0.053 0.000 2.276 135 L HA 0.475 4.816 4.340 0.001 0.000 0.286 135 L C 1.282 178.147 176.870 -0.009 0.000 1.061 135 L CA -0.881 53.933 54.840 -0.043 0.000 0.807 135 L CB 0.768 42.799 42.059 -0.046 0.000 1.177 135 L HN 0.714 nan 8.230 nan 0.000 0.429 136 G N 3.984 112.786 108.800 0.004 0.000 2.441 136 G HA2 0.228 4.189 3.960 0.001 0.000 0.243 136 G HA3 0.228 4.189 3.960 0.001 0.000 0.243 136 G C 0.185 175.095 174.900 0.018 0.000 1.281 136 G CA -0.640 44.481 45.100 0.035 0.000 0.854 136 G HN 0.347 nan 8.290 nan 0.000 0.560 137 I N 1.968 122.552 120.570 0.022 0.000 2.683 137 I HA 0.167 4.338 4.170 0.001 0.000 0.286 137 I C 0.347 176.457 176.117 -0.012 0.000 1.175 137 I CA 0.621 61.919 61.300 -0.004 0.000 1.429 137 I CB 0.830 38.818 38.000 -0.019 0.000 1.371 137 I HN 0.493 nan 8.210 nan 0.000 0.569 138 D N 3.893 124.283 120.400 -0.017 0.000 2.792 138 D HA 0.146 4.787 4.640 0.001 0.000 0.335 138 D C -0.767 175.521 176.300 -0.020 0.000 1.353 138 D CA -0.466 53.523 54.000 -0.018 0.000 0.839 138 D CB 1.215 42.006 40.800 -0.014 0.000 1.396 138 D HN 0.237 nan 8.370 nan 0.000 0.479 139 E N 0.792 120.981 120.200 -0.019 0.000 2.437 139 E HA 0.128 4.479 4.350 0.001 0.000 0.263 139 E C -1.609 174.977 176.600 -0.024 0.000 1.030 139 E CA -1.034 55.354 56.400 -0.020 0.000 0.934 139 E CB 0.355 30.045 29.700 -0.017 0.000 0.943 139 E HN 0.176 nan 8.360 nan 0.000 0.444 140 P HA -0.237 nan 4.420 nan 0.000 0.215 140 P C 1.005 178.284 177.300 -0.035 0.000 1.163 140 P CA 1.678 64.755 63.100 -0.038 0.000 0.894 140 P CB 0.093 31.768 31.700 -0.041 0.000 0.791 141 N N -0.552 118.132 118.700 -0.027 0.000 2.149 141 N HA -0.112 4.629 4.740 0.001 0.000 0.188 141 N C 1.608 177.105 175.510 -0.022 0.000 1.019 141 N CA 1.425 54.461 53.050 -0.023 0.000 0.857 141 N CB -1.438 37.039 38.487 -0.016 0.000 0.997 141 N HN 0.087 nan 8.380 nan 0.000 0.426 142 V N 1.803 121.705 119.914 -0.020 0.000 2.323 142 V HA -0.121 4.000 4.120 0.001 0.000 0.244 142 V C 2.680 178.760 176.094 -0.022 0.000 1.041 142 V CA 1.417 63.706 62.300 -0.018 0.000 1.025 142 V CB -0.520 31.294 31.823 -0.016 0.000 0.656 142 V HN 0.206 nan 8.190 nan 0.000 0.451 143 M N -0.056 119.527 119.600 -0.027 0.000 2.159 143 M HA -0.139 4.342 4.480 0.001 0.000 0.263 143 M C 2.385 178.663 176.300 -0.037 0.000 1.063 143 M CA 1.977 57.258 55.300 -0.032 0.000 1.110 143 M CB -0.605 31.973 32.600 -0.036 0.000 1.374 143 M HN 0.412 nan 8.290 nan 0.000 0.411 144 A N 1.142 123.939 122.820 -0.038 0.000 1.877 144 A HA -0.244 4.076 4.320 0.001 0.000 0.216 144 A C 2.077 179.643 177.584 -0.030 0.000 1.186 144 A CA 1.928 53.942 52.037 -0.039 0.000 0.620 144 A CB -0.913 18.064 19.000 -0.038 0.000 0.822 144 A HN 0.704 nan 8.150 nan 0.000 0.443 145 Q N -0.376 119.409 119.800 -0.024 0.000 2.167 145 Q HA -0.133 4.207 4.340 0.001 0.000 0.202 145 Q C 1.778 177.767 176.000 -0.019 0.000 0.970 145 Q CA 1.597 57.389 55.803 -0.018 0.000 0.855 145 Q CB -0.342 28.387 28.738 -0.014 0.000 0.911 145 Q HN 0.611 nan 8.270 nan 0.000 0.438 146 K N 0.801 121.187 120.400 -0.024 0.000 2.097 146 K HA -0.038 4.283 4.320 0.001 0.000 0.205 146 K C 2.274 178.854 176.600 -0.034 0.000 1.050 146 K CA 1.054 57.324 56.287 -0.028 0.000 0.938 146 K CB -0.199 32.281 32.500 -0.033 0.000 0.718 146 K HN 0.326 nan 8.250 nan 0.000 0.442 147 A N 1.554 124.353 122.820 -0.035 0.000 1.877 147 A HA -0.161 4.160 4.320 0.001 0.000 0.216 147 A C 2.448 180.023 177.584 -0.015 0.000 1.186 147 A CA 2.012 54.029 52.037 -0.034 0.000 0.620 147 A CB -1.005 17.971 19.000 -0.040 0.000 0.822 147 A HN 0.202 nan 8.150 nan 0.000 0.443 148 V N -1.776 118.129 119.914 -0.014 0.000 2.343 148 V HA -0.280 3.841 4.120 0.001 0.000 0.247 148 V C 1.941 178.039 176.094 0.007 0.000 1.051 148 V CA 2.428 64.726 62.300 -0.003 0.000 1.036 148 V CB -1.249 30.570 31.823 -0.006 0.000 0.654 148 V HN 0.622 nan 8.190 nan 0.000 0.451 149 E N 0.520 120.721 120.200 0.001 0.000 2.058 149 E HA -0.194 4.157 4.350 0.001 0.000 0.194 149 E C 2.265 178.884 176.600 0.031 0.000 0.997 149 E CA 1.569 57.974 56.400 0.007 0.000 0.801 149 E CB -0.204 29.494 29.700 -0.004 0.000 0.746 149 E HN 0.525 nan 8.360 nan 0.000 0.450 150 K N 0.523 120.940 120.400 0.029 0.000 2.097 150 K HA -0.070 4.251 4.320 0.001 0.000 0.205 150 K C 2.215 178.941 176.600 0.210 0.000 1.050 150 K CA 0.628 56.974 56.287 0.099 0.000 0.938 150 K CB -0.622 31.839 32.500 -0.066 0.000 0.718 150 K HN 0.068 nan 8.250 nan 0.000 0.442 151 V N 2.091 122.070 119.914 0.110 0.000 2.407 151 V HA -0.211 3.910 4.120 0.001 0.000 0.248 151 V C 2.144 178.273 176.094 0.059 0.000 1.055 151 V CA 1.614 63.971 62.300 0.094 0.000 1.049 151 V CB -0.412 31.439 31.823 0.047 0.000 0.662 151 V HN 0.341 nan 8.190 nan 0.000 0.455 152 K N -0.392 120.033 120.400 0.042 0.000 2.209 152 K HA -0.118 4.202 4.320 0.001 0.000 0.204 152 K C 1.805 178.407 176.600 0.004 0.000 1.048 152 K CA 0.918 57.215 56.287 0.016 0.000 0.940 152 K CB -0.211 32.295 32.500 0.010 0.000 0.729 152 K HN 0.246 nan 8.250 nan 0.000 0.451 153 L N -0.313 120.930 121.223 0.034 0.000 2.552 153 L HA 0.031 4.371 4.340 0.001 0.000 0.227 153 L C 1.384 178.167 176.870 -0.145 0.000 1.146 153 L CA 1.437 56.270 54.840 -0.012 0.000 0.858 153 L CB -0.216 41.905 42.059 0.105 0.000 0.969 153 L HN 0.496 nan 8.230 nan 0.000 0.451 154 G N -2.479 106.260 108.800 -0.102 0.000 2.201 154 G HA2 -0.260 3.701 3.960 0.001 0.000 0.212 154 G HA3 -0.260 3.701 3.960 0.001 0.000 0.212 154 G C 0.338 175.112 174.900 -0.210 0.000 0.994 154 G CA -0.393 44.598 45.100 -0.181 0.000 0.644 154 G HN 0.122 nan 8.290 nan 0.000 0.508 155 F N 2.327 122.250 119.950 -0.044 0.000 2.572 155 F HA 0.397 4.925 4.527 0.001 0.000 0.370 155 F C 1.489 177.281 175.800 -0.013 0.000 1.103 155 F CA 0.664 58.648 58.000 -0.026 0.000 1.286 155 F CB 0.953 39.936 39.000 -0.029 0.000 1.105 155 F HN 0.212 nan 8.300 nan 0.000 0.583 156 D N -1.127 119.369 120.400 0.160 0.000 2.433 156 D HA 0.087 4.728 4.640 0.001 0.000 0.211 156 D C -0.153 176.209 176.300 0.104 0.000 1.114 156 D CA 0.080 54.139 54.000 0.098 0.000 0.837 156 D CB 0.034 40.865 40.800 0.053 0.000 0.984 156 D HN 0.315 nan 8.370 nan 0.000 0.505 157 T N 0.724 115.366 114.554 0.147 0.000 2.991 157 T HA 0.517 4.867 4.350 0.001 0.000 0.303 157 T C -0.572 174.176 174.700 0.080 0.000 1.015 157 T CA -0.623 61.539 62.100 0.103 0.000 1.007 157 T CB 1.711 70.639 68.868 0.100 0.000 1.034 157 T HN 0.006 nan 8.240 nan 0.000 0.446 158 L N 2.610 123.852 121.223 0.032 0.000 2.346 158 L HA 0.686 5.026 4.340 0.001 0.000 0.274 158 L C -0.098 176.768 176.870 -0.007 0.000 1.007 158 L CA -1.016 53.816 54.840 -0.013 0.000 0.818 158 L CB 2.104 44.147 42.059 -0.027 0.000 1.284 158 L HN 0.424 nan 8.230 nan 0.000 0.424 159 K N 4.112 124.498 120.400 -0.022 0.000 2.345 159 K HA 0.777 5.098 4.320 0.001 0.000 0.255 159 K C -1.311 175.282 176.600 -0.010 0.000 0.934 159 K CA -0.567 55.716 56.287 -0.007 0.000 0.801 159 K CB 2.036 34.532 32.500 -0.006 0.000 1.137 159 K HN 0.665 nan 8.250 nan 0.000 0.424 160 I N -0.251 120.320 120.570 0.002 0.000 2.802 160 I HA 0.473 4.644 4.170 0.001 0.000 0.298 160 I C -1.298 174.828 176.117 0.015 0.000 1.176 160 I CA -1.087 60.216 61.300 0.005 0.000 1.025 160 I CB 2.115 40.112 38.000 -0.005 0.000 1.243 160 I HN 0.528 nan 8.210 nan 0.000 0.424 161 K N 4.402 124.812 120.400 0.017 0.000 2.249 161 K HA 0.643 4.963 4.320 0.001 0.000 0.280 161 K C -0.562 176.036 176.600 -0.002 0.000 1.033 161 K CA -0.492 55.799 56.287 0.007 0.000 0.946 161 K CB 1.327 33.837 32.500 0.016 0.000 1.005 161 K HN 0.668 nan 8.250 nan 0.000 0.469 162 V N -0.346 119.556 119.914 -0.020 0.000 3.105 162 V HA 0.786 4.907 4.120 0.001 0.000 0.311 162 V C 0.574 176.613 176.094 -0.093 0.000 1.282 162 V CA -0.168 62.142 62.300 0.017 0.000 1.065 162 V CB 0.954 32.859 31.823 0.136 0.000 1.136 162 V HN 0.949 nan 8.190 nan 0.000 0.469 163 G N 0.101 108.908 108.800 0.012 0.000 2.141 163 G HA2 -0.198 3.763 3.960 0.001 0.000 0.231 163 G HA3 -0.198 3.763 3.960 0.001 0.000 0.231 163 G C 0.612 175.497 174.900 -0.025 0.000 0.984 163 G CA 1.021 46.010 45.100 -0.185 0.000 0.660 163 G HN 2.101 nan 8.290 nan 0.000 0.525 164 T N -1.841 112.739 114.554 0.043 0.000 3.122 164 T HA 0.551 4.902 4.350 0.001 0.000 0.250 164 T C 1.178 175.918 174.700 0.067 0.000 1.067 164 T CA 0.861 62.975 62.100 0.023 0.000 0.966 164 T CB 0.759 69.625 68.868 -0.003 0.000 1.002 164 T HN 2.240 nan 8.240 nan 0.000 0.542 165 G N 0.747 109.631 108.800 0.141 0.000 3.239 165 G HA2 0.075 4.036 3.960 0.001 0.000 0.666 165 G HA3 0.075 4.036 3.960 0.001 0.000 0.666 165 G C -0.012 174.969 174.900 0.136 0.000 1.313 165 G CA -0.358 44.820 45.100 0.130 0.000 1.001 165 G HN 0.193 nan 8.290 nan 0.000 0.573 166 I N 1.418 122.068 120.570 0.133 0.000 2.194 166 I HA -0.185 3.986 4.170 0.001 0.000 0.246 166 I C 2.731 178.884 176.117 0.061 0.000 1.093 166 I CA 2.844 64.198 61.300 0.090 0.000 1.355 166 I CB 0.019 38.028 38.000 0.016 0.000 1.046 166 I HN 0.801 nan 8.210 nan 0.000 0.413 167 E N 1.332 121.560 120.200 0.046 0.000 2.051 167 E HA -0.203 4.148 4.350 0.001 0.000 0.192 167 E C 2.102 178.717 176.600 0.024 0.000 0.991 167 E CA 1.673 58.092 56.400 0.032 0.000 0.799 167 E CB -1.242 28.474 29.700 0.025 0.000 0.748 167 E HN 0.503 nan 8.360 nan 0.000 0.449 168 A N 1.899 124.736 122.820 0.029 0.000 1.898 168 A HA -0.177 4.144 4.320 0.001 0.000 0.216 168 A C 1.906 179.498 177.584 0.012 0.000 1.181 168 A CA 1.749 53.795 52.037 0.016 0.000 0.620 168 A CB -0.490 18.521 19.000 0.018 0.000 0.819 168 A HN 0.184 nan 8.150 nan 0.000 0.442 169 D N 0.251 120.677 120.400 0.043 0.000 2.092 169 D HA -0.146 4.494 4.640 0.001 0.000 0.193 169 D C 1.884 178.182 176.300 -0.004 0.000 0.994 169 D CA 1.355 55.384 54.000 0.050 0.000 0.828 169 D CB -0.432 40.448 40.800 0.134 0.000 0.963 169 D HN 0.508 nan 8.370 nan 0.000 0.450 170 I N 1.238 121.807 120.570 -0.001 0.000 2.208 170 I HA -0.283 3.888 4.170 0.001 0.000 0.245 170 I C 2.503 178.524 176.117 -0.160 0.000 1.097 170 I CA 1.063 62.325 61.300 -0.063 0.000 1.363 170 I CB -0.247 37.775 38.000 0.037 0.000 1.051 170 I HN -0.071 nan 8.210 nan 0.000 0.413 171 A N 0.910 123.681 122.820 -0.082 0.000 1.908 171 A HA -0.229 4.092 4.320 0.001 0.000 0.218 171 A C 2.395 179.909 177.584 -0.117 0.000 1.181 171 A CA 1.677 53.663 52.037 -0.085 0.000 0.627 171 A CB -0.569 18.407 19.000 -0.039 0.000 0.818 171 A HN 0.331 nan 8.150 nan 0.000 0.445 172 R N -0.887 119.554 120.500 -0.099 0.000 2.066 172 R HA -0.050 4.291 4.340 0.001 0.000 0.232 172 R C 2.060 178.272 176.300 -0.147 0.000 1.131 172 R CA 1.400 57.443 56.100 -0.095 0.000 0.955 172 R CB -0.577 29.688 30.300 -0.058 0.000 0.851 172 R HN 0.372 nan 8.270 nan 0.000 0.432 173 V N 1.777 121.572 119.914 -0.198 0.000 2.343 173 V HA -0.284 3.837 4.120 0.001 0.000 0.247 173 V C 2.426 178.258 176.094 -0.436 0.000 1.051 173 V CA 1.817 63.954 62.300 -0.270 0.000 1.036 173 V CB -0.502 31.160 31.823 -0.269 0.000 0.654 173 V HN 0.343 nan 8.190 nan 0.000 0.451 174 K N 0.451 120.481 120.400 -0.617 0.000 2.032 174 K HA -0.212 4.109 4.320 0.001 0.000 0.209 174 K C 2.208 178.675 176.600 -0.221 0.000 1.048 174 K CA 1.775 57.725 56.287 -0.563 0.000 0.927 174 K CB -0.378 31.887 32.500 -0.390 0.000 0.712 174 K HN 0.404 nan 8.250 nan 0.000 0.441 175 A N 1.412 124.134 122.820 -0.163 0.000 1.877 175 A HA -0.139 4.182 4.320 0.001 0.000 0.216 175 A C 2.137 179.664 177.584 -0.095 0.000 1.186 175 A CA 1.632 53.611 52.037 -0.095 0.000 0.620 175 A CB -0.601 18.354 19.000 -0.075 0.000 0.822 175 A HN 0.380 nan 8.150 nan 0.000 0.443 176 I N -1.138 119.363 120.570 -0.115 0.000 2.142 176 I HA -0.258 3.912 4.170 0.001 0.000 0.240 176 I C 2.696 178.739 176.117 -0.124 0.000 1.078 176 I CA 1.785 63.023 61.300 -0.102 0.000 1.343 176 I CB -0.308 37.634 38.000 -0.096 0.000 1.046 176 I HN 0.294 nan 8.210 nan 0.000 0.405 177 R N 1.848 122.249 120.500 -0.166 0.000 2.083 177 R HA -0.229 4.111 4.340 0.001 0.000 0.237 177 R C 2.123 178.281 176.300 -0.235 0.000 1.137 177 R CA 2.226 58.178 56.100 -0.246 0.000 0.951 177 R CB -0.650 29.503 30.300 -0.245 0.000 0.851 177 R HN 0.614 nan 8.270 nan 0.000 0.434 178 E N -0.716 119.410 120.200 -0.122 0.000 2.204 178 E HA -0.127 4.223 4.350 0.001 0.000 0.195 178 E C 1.773 178.345 176.600 -0.046 0.000 0.990 178 E CA 1.150 57.519 56.400 -0.052 0.000 0.821 178 E CB -0.296 29.405 29.700 0.002 0.000 0.750 178 E HN 0.387 nan 8.360 nan 0.000 0.477 179 A N 1.839 124.624 122.820 -0.059 0.000 1.897 179 A HA -0.044 4.277 4.320 0.001 0.000 0.215 179 A C 2.418 179.978 177.584 -0.039 0.000 1.181 179 A CA 1.521 53.534 52.037 -0.040 0.000 0.620 179 A CB -0.384 18.592 19.000 -0.040 0.000 0.821 179 A HN 0.321 nan 8.150 nan 0.000 0.443 180 V N -4.260 115.616 119.914 -0.064 0.000 3.643 180 V HA 0.569 4.689 4.120 0.001 0.000 0.280 180 V C 0.985 177.045 176.094 -0.057 0.000 1.351 180 V CA 0.440 62.710 62.300 -0.049 0.000 1.073 180 V CB -1.000 30.797 31.823 -0.043 0.000 0.863 180 V HN 1.725 nan 8.190 nan 0.000 0.436 181 G N 0.444 109.177 108.800 -0.112 0.000 2.757 181 G HA2 -0.207 3.754 3.960 0.001 0.000 0.638 181 G HA3 -0.207 3.754 3.960 0.001 0.000 0.638 181 G C -0.415 174.353 174.900 -0.219 0.000 1.344 181 G CA -0.007 45.039 45.100 -0.090 0.000 0.855 181 G HN 0.286 nan 8.290 nan 0.000 0.537 182 F N 0.055 120.028 119.950 0.038 0.000 2.797 182 F HA 0.214 4.742 4.527 0.001 0.000 0.302 182 F C 2.091 177.912 175.800 0.034 0.000 1.130 182 F CA 0.679 58.703 58.000 0.040 0.000 1.387 182 F CB 0.454 39.475 39.000 0.035 0.000 1.107 182 F HN 0.359 nan 8.300 nan 0.000 0.577 183 D N 0.245 120.731 120.400 0.144 0.000 2.340 183 D HA 0.051 4.692 4.640 0.001 0.000 0.220 183 D C 0.657 176.996 176.300 0.066 0.000 1.039 183 D CA 0.651 54.711 54.000 0.100 0.000 0.866 183 D CB 0.527 41.373 40.800 0.077 0.000 0.913 183 D HN 0.070 nan 8.370 nan 0.000 0.523 184 I N 1.482 122.077 120.570 0.042 0.000 2.359 184 I HA 0.150 4.320 4.170 0.001 0.000 0.294 184 I C 0.680 176.817 176.117 0.033 0.000 0.987 184 I CA -0.654 60.665 61.300 0.031 0.000 1.225 184 I CB 1.320 39.325 38.000 0.007 0.000 1.366 184 I HN -0.418 nan 8.210 nan 0.000 0.466 185 K N 6.269 126.697 120.400 0.047 0.000 2.249 185 K HA 0.517 4.837 4.320 0.001 0.000 0.280 185 K C -0.819 175.804 176.600 0.038 0.000 1.033 185 K CA -0.358 55.959 56.287 0.050 0.000 0.946 185 K CB 1.084 33.617 32.500 0.056 0.000 1.005 185 K HN 0.421 nan 8.250 nan 0.000 0.469 186 L N 4.150 125.396 121.223 0.039 0.000 2.319 186 L HA 0.422 4.763 4.340 0.001 0.000 0.281 186 L C -0.213 176.683 176.870 0.043 0.000 1.005 186 L CA -0.644 54.214 54.840 0.030 0.000 0.828 186 L CB 1.476 43.548 42.059 0.021 0.000 1.227 186 L HN 0.445 nan 8.230 nan 0.000 0.415 187 R N 4.334 124.855 120.500 0.036 0.000 2.338 187 R HA 0.691 5.031 4.340 0.001 0.000 0.317 187 R C -1.049 175.275 176.300 0.040 0.000 0.968 187 R CA -0.640 55.485 56.100 0.042 0.000 0.849 187 R CB 1.768 32.089 30.300 0.035 0.000 1.128 187 R HN 0.488 nan 8.270 nan 0.000 0.448 188 L N 1.690 122.946 121.223 0.055 0.000 2.331 188 L HA 0.432 4.773 4.340 0.001 0.000 0.275 188 L C -0.349 176.548 176.870 0.045 0.000 1.022 188 L CA -0.852 54.022 54.840 0.057 0.000 0.812 188 L CB 1.691 43.808 42.059 0.096 0.000 1.257 188 L HN 0.480 nan 8.230 nan 0.000 0.435 189 D N 1.396 121.809 120.400 0.021 0.000 2.471 189 D HA 0.379 5.020 4.640 0.001 0.000 0.245 189 D C 0.293 176.554 176.300 -0.065 0.000 1.116 189 D CA -0.374 53.623 54.000 -0.003 0.000 0.853 189 D CB 2.255 43.059 40.800 0.007 0.000 1.123 189 D HN 0.611 nan 8.370 nan 0.000 0.540 190 A N 3.829 126.570 122.820 -0.133 0.000 2.238 190 A HA -0.006 4.315 4.320 0.001 0.000 0.208 190 A C 0.858 178.215 177.584 -0.379 0.000 1.177 190 A CA -0.099 51.700 52.037 -0.397 0.000 0.804 190 A CB -0.355 18.250 19.000 -0.658 0.000 0.823 190 A HN 0.736 nan 8.150 nan 0.000 0.482 191 N N 0.590 119.182 118.700 -0.179 0.000 2.689 191 N HA -0.239 4.502 4.740 0.001 0.000 0.263 191 N C -0.400 175.024 175.510 -0.143 0.000 0.987 191 N CA 1.321 54.303 53.050 -0.112 0.000 0.782 191 N CB -1.436 37.004 38.487 -0.078 0.000 0.903 191 N HN 0.787 nan 8.380 nan 0.000 0.547 192 Q N -3.664 116.055 119.800 -0.135 0.000 2.461 192 Q HA -0.322 4.019 4.340 0.001 0.000 0.273 192 Q C 1.118 177.015 176.000 -0.172 0.000 1.163 192 Q CA 0.959 56.701 55.803 -0.101 0.000 0.929 192 Q CB -1.612 27.112 28.738 -0.024 0.000 1.334 192 Q HN 0.706 nan 8.270 nan 0.000 0.499 193 A N -0.574 122.009 122.820 -0.395 0.000 1.968 193 A HA -0.045 4.276 4.320 0.001 0.000 0.217 193 A C 0.495 177.890 177.584 -0.315 0.000 1.169 193 A CA 0.766 52.508 52.037 -0.493 0.000 0.638 193 A CB 0.123 18.600 19.000 -0.871 0.000 0.812 193 A HN 0.476 nan 8.150 nan 0.000 0.446 194 W N -0.263 121.059 121.300 0.036 0.000 2.655 194 W HA 0.495 5.155 4.660 0.001 0.000 0.358 194 W C 0.307 176.850 176.519 0.039 0.000 1.100 194 W CA -0.374 56.993 57.345 0.036 0.000 1.195 194 W CB 0.039 29.525 29.460 0.043 0.000 1.403 194 W HN 0.136 nan 8.180 nan 0.000 0.589 195 T N -1.785 112.946 114.554 0.295 0.000 2.849 195 T HA 0.217 4.567 4.350 0.001 0.000 0.284 195 T C -1.765 173.049 174.700 0.189 0.000 1.004 195 T CA -1.270 60.931 62.100 0.169 0.000 1.021 195 T CB 1.646 70.576 68.868 0.104 0.000 1.013 195 T HN -0.016 nan 8.240 nan 0.000 0.527 196 P HA -0.111 nan 4.420 nan 0.000 0.214 196 P C 1.416 178.862 177.300 0.243 0.000 1.163 196 P CA 1.459 64.680 63.100 0.202 0.000 0.889 196 P CB 0.063 31.824 31.700 0.102 0.000 0.790 197 K N -1.078 119.406 120.400 0.140 0.000 2.155 197 K HA -0.108 4.212 4.320 0.001 0.000 0.203 197 K C 1.654 178.293 176.600 0.065 0.000 1.052 197 K CA 1.221 57.602 56.287 0.157 0.000 0.948 197 K CB -0.492 32.047 32.500 0.065 0.000 0.728 197 K HN 0.114 nan 8.250 nan 0.000 0.448 198 D N 0.875 121.295 120.400 0.033 0.000 2.144 198 D HA -0.087 4.553 4.640 0.001 0.000 0.200 198 D C 1.820 177.976 176.300 -0.240 0.000 0.978 198 D CA 1.052 55.006 54.000 -0.077 0.000 0.833 198 D CB -0.105 40.685 40.800 -0.017 0.000 0.961 198 D HN 0.157 nan 8.370 nan 0.000 0.470 199 A N 0.494 123.281 122.820 -0.056 0.000 1.883 199 A HA -0.159 4.162 4.320 0.001 0.000 0.217 199 A C 2.504 179.996 177.584 -0.154 0.000 1.186 199 A CA 1.348 53.344 52.037 -0.067 0.000 0.624 199 A CB -0.813 18.387 19.000 0.333 0.000 0.822 199 A HN 0.148 nan 8.150 nan 0.000 0.444 200 V N 0.198 120.091 119.914 -0.034 0.000 2.332 200 V HA -0.289 3.832 4.120 0.001 0.000 0.248 200 V C 2.539 178.565 176.094 -0.113 0.000 1.055 200 V CA 2.428 64.696 62.300 -0.053 0.000 1.038 200 V CB -0.654 31.162 31.823 -0.010 0.000 0.651 200 V HN 0.641 nan 8.190 nan 0.000 0.450 201 K N -0.010 120.305 120.400 -0.141 0.000 2.002 201 K HA -0.189 4.132 4.320 0.001 0.000 0.209 201 K C 2.259 178.720 176.600 -0.232 0.000 1.048 201 K CA 1.641 57.834 56.287 -0.156 0.000 0.930 201 K CB -0.349 32.063 32.500 -0.147 0.000 0.714 201 K HN 0.430 nan 8.250 nan 0.000 0.438 202 A N 1.286 123.843 122.820 -0.439 0.000 1.877 202 A HA -0.142 4.179 4.320 0.001 0.000 0.216 202 A C 2.098 179.483 177.584 -0.332 0.000 1.186 202 A CA 1.473 53.178 52.037 -0.553 0.000 0.620 202 A CB -0.578 17.609 19.000 -1.356 0.000 0.822 202 A HN 0.336 nan 8.150 nan 0.000 0.443 203 I N -0.489 119.908 120.570 -0.288 0.000 2.226 203 I HA -0.309 3.862 4.170 0.001 0.000 0.245 203 I C 2.729 178.826 176.117 -0.033 0.000 1.100 203 I CA 1.484 62.742 61.300 -0.070 0.000 1.374 203 I CB -0.444 37.558 38.000 0.003 0.000 1.057 203 I HN 0.445 nan 8.210 nan 0.000 0.413 204 Q N 0.499 120.262 119.800 -0.062 0.000 2.224 204 Q HA -0.149 4.191 4.340 0.001 0.000 0.203 204 Q C 2.420 178.404 176.000 -0.027 0.000 0.970 204 Q CA 1.500 57.280 55.803 -0.039 0.000 0.865 204 Q CB -0.192 28.516 28.738 -0.050 0.000 0.922 204 Q HN 0.584 nan 8.270 nan 0.000 0.445 205 A N 0.713 123.513 122.820 -0.034 0.000 1.897 205 A HA -0.102 4.218 4.320 0.001 0.000 0.215 205 A C 1.964 179.597 177.584 0.081 0.000 1.181 205 A CA 0.787 52.826 52.037 0.003 0.000 0.620 205 A CB -0.268 18.726 19.000 -0.011 0.000 0.821 205 A HN 0.214 nan 8.150 nan 0.000 0.443 206 L N -0.555 120.728 121.223 0.099 0.000 2.217 206 L HA -0.091 4.249 4.340 0.001 0.000 0.211 206 L C 2.922 179.918 176.870 0.209 0.000 1.107 206 L CA 1.650 56.617 54.840 0.211 0.000 0.783 206 L CB -1.587 40.570 42.059 0.162 0.000 0.919 206 L HN 0.462 nan 8.230 nan 0.000 0.442 207 A N -0.248 122.631 122.820 0.099 0.000 2.076 207 A HA -0.217 4.104 4.320 0.001 0.000 0.220 207 A C 1.786 179.387 177.584 0.028 0.000 1.160 207 A CA 1.540 53.618 52.037 0.069 0.000 0.653 207 A CB -0.430 18.587 19.000 0.029 0.000 0.801 207 A HN 0.377 nan 8.150 nan 0.000 0.455 208 D N -1.455 118.908 120.400 -0.062 0.000 2.309 208 D HA -0.128 4.513 4.640 0.001 0.000 0.212 208 D C 0.402 176.507 176.300 -0.324 0.000 0.968 208 D CA 1.080 54.937 54.000 -0.240 0.000 0.882 208 D CB -0.193 40.362 40.800 -0.409 0.000 0.918 208 D HN 0.697 nan 8.370 nan 0.000 0.503 209 Y N 0.197 120.563 120.300 0.110 0.000 2.524 209 Y HA 0.145 4.696 4.550 0.001 0.000 0.266 209 Y C 0.370 176.374 175.900 0.174 0.000 1.180 209 Y CA -0.343 57.844 58.100 0.146 0.000 1.244 209 Y CB -0.070 38.425 38.460 0.058 0.000 1.125 209 Y HN -0.122 nan 8.280 nan 0.000 0.524 210 Q N 1.532 121.479 119.800 0.246 0.000 2.397 210 Q HA -0.155 4.185 4.340 0.001 0.000 0.352 210 Q C -1.667 174.432 176.000 0.165 0.000 1.363 210 Q CA -0.090 55.842 55.803 0.216 0.000 0.937 210 Q CB -0.763 28.183 28.738 0.347 0.000 1.084 210 Q HN 0.237 nan 8.270 nan 0.000 0.314 211 I N 3.391 124.038 120.570 0.129 0.000 2.377 211 I HA 0.117 4.288 4.170 0.001 0.000 0.293 211 I C 1.473 177.641 176.117 0.085 0.000 0.987 211 I CA 0.023 61.387 61.300 0.107 0.000 1.185 211 I CB 1.384 39.451 38.000 0.111 0.000 1.341 211 I HN 0.722 nan 8.210 nan 0.000 0.455 212 E N 5.877 126.122 120.200 0.074 0.000 2.072 212 E HA -0.086 4.265 4.350 0.001 0.000 0.191 212 E C -0.449 176.186 176.600 0.058 0.000 0.985 212 E CA 1.145 57.582 56.400 0.063 0.000 0.801 212 E CB 0.461 30.195 29.700 0.057 0.000 0.750 212 E HN 0.562 nan 8.360 nan 0.000 0.452 213 L N -3.609 117.651 121.223 0.062 0.000 2.869 213 L HA 0.471 4.812 4.340 0.001 0.000 0.265 213 L C -1.434 175.481 176.870 0.075 0.000 1.011 213 L CA -1.089 53.789 54.840 0.062 0.000 0.913 213 L CB 1.747 43.837 42.059 0.051 0.000 1.490 213 L HN -0.323 nan 8.230 nan 0.000 0.410 214 V N 0.639 120.603 119.914 0.084 0.000 2.444 214 V HA 0.534 4.654 4.120 0.001 0.000 0.294 214 V C -0.310 175.835 176.094 0.085 0.000 1.022 214 V CA -0.322 62.041 62.300 0.105 0.000 0.850 214 V CB 1.462 33.382 31.823 0.161 0.000 0.992 214 V HN 0.883 nan 8.190 nan 0.000 0.426 215 E N 2.904 123.142 120.200 0.063 0.000 2.283 215 E HA 0.323 4.673 4.350 0.001 0.000 0.278 215 E C -0.081 176.539 176.600 0.033 0.000 1.027 215 E CA -0.619 55.808 56.400 0.044 0.000 0.843 215 E CB 0.746 30.463 29.700 0.030 0.000 1.062 215 E HN 0.644 nan 8.360 nan 0.000 0.401 216 Q N 3.692 123.517 119.800 0.043 0.000 2.410 216 Q HA -0.169 4.172 4.340 0.001 0.000 0.369 216 Q C -1.969 174.039 176.000 0.013 0.000 1.342 216 Q CA 0.563 56.390 55.803 0.038 0.000 1.133 216 Q CB -0.078 28.680 28.738 0.033 0.000 1.288 216 Q HN 0.436 nan 8.270 nan 0.000 0.320 217 P HA -0.063 nan 4.420 nan 0.000 0.225 217 P C 0.311 177.676 177.300 0.108 0.000 1.156 217 P CA 1.348 64.519 63.100 0.118 0.000 0.787 217 P CB 0.163 32.065 31.700 0.336 0.000 0.802 218 V N -4.276 115.696 119.914 0.097 0.000 3.126 218 V HA 0.514 4.635 4.120 0.001 0.000 0.314 218 V C 0.014 176.137 176.094 0.049 0.000 1.138 218 V CA -1.877 60.478 62.300 0.091 0.000 1.034 218 V CB 1.461 33.358 31.823 0.124 0.000 1.075 218 V HN -0.286 nan 8.190 nan 0.000 0.442 219 K N 1.335 121.761 120.400 0.044 0.000 2.527 219 K HA 0.071 4.392 4.320 0.001 0.000 0.278 219 K C 1.675 178.298 176.600 0.038 0.000 0.981 219 K CA 0.534 56.840 56.287 0.032 0.000 1.009 219 K CB 0.607 33.122 32.500 0.025 0.000 0.895 219 K HN 0.829 nan 8.250 nan 0.000 0.493 220 R N 2.434 122.958 120.500 0.040 0.000 2.139 220 R HA -0.181 4.160 4.340 0.001 0.000 0.243 220 R C 1.031 177.341 176.300 0.017 0.000 1.145 220 R CA 1.184 57.310 56.100 0.044 0.000 0.976 220 R CB -0.114 30.223 30.300 0.060 0.000 0.866 220 R HN 0.400 nan 8.270 nan 0.000 0.449 221 R N 0.850 121.349 120.500 -0.002 0.000 2.297 221 R HA 0.026 4.366 4.340 0.001 0.000 0.197 221 R C -0.031 176.271 176.300 0.002 0.000 0.943 221 R CA 0.399 56.490 56.100 -0.015 0.000 1.038 221 R CB -0.318 29.962 30.300 -0.033 0.000 0.957 221 R HN 0.257 nan 8.270 nan 0.000 0.484 222 D N 1.161 121.572 120.400 0.019 0.000 2.631 222 D HA 0.078 4.719 4.640 0.001 0.000 0.227 222 D C 1.229 177.554 176.300 0.041 0.000 1.146 222 D CA -0.047 53.969 54.000 0.028 0.000 1.009 222 D CB -0.048 40.774 40.800 0.036 0.000 1.057 222 D HN 0.001 nan 8.370 nan 0.000 0.509 223 L N 0.884 122.127 121.223 0.033 0.000 2.083 223 L HA -0.106 4.235 4.340 0.001 0.000 0.209 223 L C 2.059 178.962 176.870 0.054 0.000 1.083 223 L CA 0.946 55.811 54.840 0.042 0.000 0.752 223 L CB -0.225 41.852 42.059 0.030 0.000 0.899 223 L HN 0.299 nan 8.230 nan 0.000 0.433 224 E N 0.366 120.594 120.200 0.047 0.000 2.077 224 E HA -0.164 4.186 4.350 0.001 0.000 0.193 224 E C 2.262 178.917 176.600 0.093 0.000 0.989 224 E CA 1.129 57.563 56.400 0.057 0.000 0.800 224 E CB -0.292 29.427 29.700 0.032 0.000 0.746 224 E HN 0.542 nan 8.360 nan 0.000 0.452 225 G N 1.107 109.956 108.800 0.082 0.000 2.408 225 G HA2 -0.227 3.734 3.960 0.001 0.000 0.217 225 G HA3 -0.227 3.734 3.960 0.001 0.000 0.217 225 G C 1.529 176.535 174.900 0.176 0.000 1.150 225 G CA 0.362 45.535 45.100 0.122 0.000 0.776 225 G HN 0.127 nan 8.290 nan 0.000 0.542 226 L N 0.861 122.159 121.223 0.125 0.000 2.046 226 L HA 0.085 4.426 4.340 0.001 0.000 0.208 226 L C 2.608 179.544 176.870 0.111 0.000 1.077 226 L CA 2.274 57.184 54.840 0.116 0.000 0.747 226 L CB -0.496 41.614 42.059 0.086 0.000 0.896 226 L HN 0.223 nan 8.230 nan 0.000 0.432 227 K N -1.347 119.117 120.400 0.107 0.000 2.057 227 K HA -0.275 4.046 4.320 0.001 0.000 0.207 227 K C 2.188 178.853 176.600 0.109 0.000 1.049 227 K CA 1.882 58.223 56.287 0.091 0.000 0.931 227 K CB -0.836 31.715 32.500 0.084 0.000 0.714 227 K HN 0.436 nan 8.250 nan 0.000 0.440 228 Y N 0.408 120.726 120.300 0.032 0.000 2.145 228 Y HA -0.201 4.350 4.550 0.001 0.000 0.286 228 Y C 1.785 177.704 175.900 0.033 0.000 1.145 228 Y CA 1.918 60.035 58.100 0.029 0.000 1.148 228 Y CB -0.455 38.022 38.460 0.029 0.000 0.981 228 Y HN -0.088 nan 8.280 nan 0.000 0.507 229 V N -0.271 119.673 119.914 0.050 0.000 2.255 229 V HA -0.372 3.749 4.120 0.001 0.000 0.247 229 V C 2.309 178.359 176.094 -0.074 0.000 1.051 229 V CA 2.549 64.829 62.300 -0.033 0.000 1.018 229 V CB -1.351 30.535 31.823 0.106 0.000 0.641 229 V HN 0.494 nan 8.190 nan 0.000 0.445 230 T N 0.707 115.253 114.554 -0.014 0.000 2.699 230 T HA -0.211 4.139 4.350 0.001 0.000 0.268 230 T C 1.984 176.652 174.700 -0.053 0.000 1.036 230 T CA 2.090 64.182 62.100 -0.013 0.000 1.147 230 T CB -0.408 68.468 68.868 0.014 0.000 0.862 230 T HN 0.738 nan 8.240 nan 0.000 0.446 231 S N 0.525 116.174 115.700 -0.086 0.000 2.522 231 S HA 0.021 4.492 4.470 0.001 0.000 0.227 231 S C 1.797 176.299 174.600 -0.164 0.000 0.986 231 S CA 0.273 58.413 58.200 -0.101 0.000 0.929 231 S CB -0.097 63.058 63.200 -0.075 0.000 0.769 231 S HN 0.301 nan 8.310 nan 0.000 0.529 232 Q N 0.861 120.508 119.800 -0.255 0.000 2.378 232 Q HA 0.322 4.663 4.340 0.001 0.000 0.216 232 Q C 0.734 176.642 176.000 -0.154 0.000 0.892 232 Q CA 0.354 55.995 55.803 -0.271 0.000 0.931 232 Q CB 0.963 29.396 28.738 -0.508 0.000 1.086 232 Q HN 0.686 nan 8.270 nan 0.000 0.528 233 V N -1.597 118.252 119.914 -0.109 0.000 2.815 233 V HA 0.497 4.618 4.120 0.001 0.000 0.314 233 V C 0.709 176.782 176.094 -0.035 0.000 1.064 233 V CA -0.846 61.417 62.300 -0.060 0.000 0.952 233 V CB 1.818 33.619 31.823 -0.038 0.000 1.020 233 V HN -0.130 nan 8.190 nan 0.000 0.439 234 N N 0.899 119.586 118.700 -0.022 0.000 2.354 234 N HA -0.012 4.729 4.740 0.001 0.000 0.179 234 N C 0.794 176.307 175.510 0.004 0.000 1.021 234 N CA 0.824 53.868 53.050 -0.010 0.000 0.887 234 N CB -0.149 38.333 38.487 -0.009 0.000 0.974 234 N HN 0.838 nan 8.380 nan 0.000 0.437 235 T N 1.622 116.183 114.554 0.013 0.000 2.928 235 T HA 0.031 4.382 4.350 0.001 0.000 0.305 235 T C 0.389 175.108 174.700 0.032 0.000 1.035 235 T CA 0.289 62.408 62.100 0.031 0.000 1.145 235 T CB 0.602 69.498 68.868 0.046 0.000 0.963 235 T HN 0.035 nan 8.240 nan 0.000 0.545 236 T N 5.190 119.766 114.554 0.036 0.000 2.867 236 T HA 0.146 4.497 4.350 0.001 0.000 0.297 236 T C 0.351 175.078 174.700 0.045 0.000 0.989 236 T CA -0.175 61.947 62.100 0.035 0.000 1.159 236 T CB -0.096 68.793 68.868 0.035 0.000 0.928 236 T HN 0.264 nan 8.240 nan 0.000 0.538 237 I N 4.178 124.774 120.570 0.042 0.000 2.377 237 I HA 0.424 4.594 4.170 0.001 0.000 0.293 237 I C 0.079 176.225 176.117 0.048 0.000 0.987 237 I CA -0.720 60.612 61.300 0.054 0.000 1.185 237 I CB 1.442 39.475 38.000 0.055 0.000 1.341 237 I HN 0.656 nan 8.210 nan 0.000 0.455 238 M N 5.504 125.135 119.600 0.052 0.000 2.383 238 M HA 0.722 5.203 4.480 0.001 0.000 0.325 238 M C -0.867 175.462 176.300 0.048 0.000 1.092 238 M CA -0.517 54.809 55.300 0.044 0.000 0.961 238 M CB 2.018 34.641 32.600 0.038 0.000 1.672 238 M HN 0.664 nan 8.290 nan 0.000 0.438 239 A N 3.114 125.961 122.820 0.047 0.000 2.309 239 A HA 0.428 4.749 4.320 0.001 0.000 0.298 239 A C -0.454 177.162 177.584 0.052 0.000 1.165 239 A CA -0.404 51.666 52.037 0.055 0.000 0.821 239 A CB 0.658 19.694 19.000 0.059 0.000 1.102 239 A HN 0.975 nan 8.150 nan 0.000 0.500 240 D N 0.674 121.111 120.400 0.062 0.000 3.040 240 D HA 0.029 4.669 4.640 0.001 0.000 0.221 240 D C 1.234 177.591 176.300 0.096 0.000 1.515 240 D CA 0.392 54.423 54.000 0.052 0.000 1.379 240 D CB -0.178 40.645 40.800 0.039 0.000 0.992 240 D HN 0.408 nan 8.370 nan 0.000 0.234 241 E N 0.267 120.545 120.200 0.131 0.000 2.267 241 E HA -0.034 4.317 4.350 0.001 0.000 0.197 241 E C 1.944 178.740 176.600 0.327 0.000 0.998 241 E CA 0.828 57.390 56.400 0.270 0.000 0.830 241 E CB -0.176 29.663 29.700 0.232 0.000 0.751 241 E HN 0.065 nan 8.360 nan 0.000 0.491 242 S N -0.776 115.035 115.700 0.185 0.000 2.515 242 S HA -0.035 4.435 4.470 0.001 0.000 0.231 242 S C 0.548 175.250 174.600 0.169 0.000 0.987 242 S CA 0.278 58.561 58.200 0.137 0.000 0.936 242 S CB -0.059 63.193 63.200 0.087 0.000 0.766 242 S HN 0.353 nan 8.310 nan 0.000 0.528 243 C N 1.157 120.593 119.300 0.228 0.000 2.356 243 C HA 0.613 5.073 4.460 0.001 0.000 0.324 243 C C 0.575 175.753 174.990 0.315 0.000 1.167 243 C CA -0.915 58.233 59.018 0.217 0.000 1.420 243 C CB -1.358 26.449 27.740 0.113 0.000 2.036 243 C HN 0.388 nan 8.230 nan 0.000 0.435 244 F N 2.388 122.369 119.950 0.052 0.000 2.399 244 F HA 0.246 4.774 4.527 0.001 0.000 0.282 244 F C 1.286 177.129 175.800 0.073 0.000 1.027 244 F CA 0.840 58.889 58.000 0.081 0.000 1.333 244 F CB -0.119 38.961 39.000 0.134 0.000 1.132 244 F HN 0.649 nan 8.300 nan 0.000 0.590 245 D N -1.454 119.112 120.400 0.276 0.000 2.654 245 D HA 0.475 5.115 4.640 0.001 0.000 0.255 245 D C 1.020 177.376 176.300 0.095 0.000 1.101 245 D CA -0.167 53.929 54.000 0.160 0.000 1.116 245 D CB 0.322 41.226 40.800 0.173 0.000 1.348 245 D HN 0.023 nan 8.370 nan 0.000 0.609 246 A N -0.678 122.177 122.820 0.058 0.000 1.940 246 A HA -0.234 4.087 4.320 0.001 0.000 0.219 246 A C 1.973 179.577 177.584 0.034 0.000 1.176 246 A CA 1.733 53.788 52.037 0.029 0.000 0.631 246 A CB -0.973 18.029 19.000 0.004 0.000 0.814 246 A HN 0.609 nan 8.150 nan 0.000 0.446 247 Q N -0.554 119.273 119.800 0.044 0.000 2.119 247 Q HA -0.169 4.171 4.340 0.001 0.000 0.201 247 Q C 1.363 177.384 176.000 0.035 0.000 0.972 247 Q CA 1.362 57.186 55.803 0.035 0.000 0.847 247 Q CB -0.197 28.562 28.738 0.035 0.000 0.903 247 Q HN 0.607 nan 8.270 nan 0.000 0.433 248 D N 0.545 120.976 120.400 0.053 0.000 2.117 248 D HA -0.112 4.529 4.640 0.001 0.000 0.198 248 D C 1.798 178.127 176.300 0.048 0.000 0.982 248 D CA 1.273 55.305 54.000 0.054 0.000 0.828 248 D CB -0.174 40.682 40.800 0.094 0.000 0.967 248 D HN 0.233 nan 8.370 nan 0.000 0.464 249 A N 0.966 123.815 122.820 0.048 0.000 1.902 249 A HA -0.158 4.163 4.320 0.001 0.000 0.217 249 A C 2.156 179.754 177.584 0.023 0.000 1.181 249 A CA 1.056 53.113 52.037 0.034 0.000 0.623 249 A CB -0.743 18.271 19.000 0.025 0.000 0.818 249 A HN 0.236 nan 8.150 nan 0.000 0.443 250 L N -0.083 121.152 121.223 0.020 0.000 2.042 250 L HA -0.158 4.182 4.340 0.001 0.000 0.210 250 L C 2.253 179.132 176.870 0.015 0.000 1.076 250 L CA 2.825 57.673 54.840 0.014 0.000 0.749 250 L CB -0.712 41.354 42.059 0.012 0.000 0.893 250 L HN 0.485 nan 8.230 nan 0.000 0.432 251 E N -0.429 119.781 120.200 0.018 0.000 2.072 251 E HA -0.193 4.158 4.350 0.001 0.000 0.191 251 E C 2.156 178.768 176.600 0.020 0.000 0.985 251 E CA 1.642 58.052 56.400 0.017 0.000 0.801 251 E CB -0.445 29.264 29.700 0.015 0.000 0.750 251 E HN 0.568 nan 8.360 nan 0.000 0.452 252 L N -0.013 121.225 121.223 0.025 0.000 2.017 252 L HA -0.161 4.180 4.340 0.001 0.000 0.208 252 L C 2.567 179.451 176.870 0.023 0.000 1.073 252 L CA 1.487 56.344 54.840 0.028 0.000 0.745 252 L CB -0.663 41.417 42.059 0.035 0.000 0.894 252 L HN 0.234 nan 8.230 nan 0.000 0.432 253 V N -3.405 116.520 119.914 0.019 0.000 2.548 253 V HA -0.160 3.961 4.120 0.001 0.000 0.249 253 V C 2.319 178.421 176.094 0.013 0.000 1.055 253 V CA 1.130 63.439 62.300 0.014 0.000 1.065 253 V CB -0.613 31.216 31.823 0.010 0.000 0.681 253 V HN 0.347 nan 8.190 nan 0.000 0.462 254 K N 0.950 121.358 120.400 0.013 0.000 2.032 254 K HA -0.115 4.206 4.320 0.001 0.000 0.209 254 K C 2.185 178.794 176.600 0.014 0.000 1.048 254 K CA 2.080 58.374 56.287 0.012 0.000 0.927 254 K CB -0.247 32.260 32.500 0.012 0.000 0.712 254 K HN 0.491 nan 8.250 nan 0.000 0.441 255 K N -0.454 119.957 120.400 0.018 0.000 2.459 255 K HA 0.037 4.358 4.320 0.001 0.000 0.193 255 K C 0.674 177.287 176.600 0.023 0.000 1.030 255 K CA 0.526 56.826 56.287 0.021 0.000 1.026 255 K CB 0.455 32.970 32.500 0.024 0.000 0.809 255 K HN 0.356 nan 8.250 nan 0.000 0.504 256 G N 2.135 110.947 108.800 0.021 0.000 2.295 256 G HA2 -0.272 3.689 3.960 0.001 0.000 0.287 256 G HA3 -0.272 3.689 3.960 0.001 0.000 0.287 256 G C 0.633 175.548 174.900 0.026 0.000 1.055 256 G CA 0.695 45.807 45.100 0.020 0.000 0.922 256 G HN 0.271 nan 8.290 nan 0.000 0.503 257 T N -1.514 113.058 114.554 0.030 0.000 2.821 257 T HA 0.203 4.554 4.350 0.001 0.000 0.267 257 T C 1.490 176.213 174.700 0.039 0.000 1.046 257 T CA 1.776 63.900 62.100 0.039 0.000 1.139 257 T CB -0.063 68.830 68.868 0.042 0.000 0.871 257 T HN 1.587 nan 8.240 nan 0.000 0.454 258 V N -1.833 118.101 119.914 0.034 0.000 3.167 258 V HA 0.547 4.668 4.120 0.001 0.000 0.310 258 V C -0.340 175.769 176.094 0.025 0.000 1.207 258 V CA -0.955 61.365 62.300 0.033 0.000 1.059 258 V CB 1.951 33.798 31.823 0.039 0.000 1.079 258 V HN -0.176 nan 8.190 nan 0.000 0.446 259 D N -0.098 120.318 120.400 0.025 0.000 2.277 259 D HA 0.244 4.885 4.640 0.001 0.000 0.209 259 D C 0.330 176.641 176.300 0.018 0.000 0.970 259 D CA 1.288 55.300 54.000 0.020 0.000 0.874 259 D CB 1.252 42.065 40.800 0.020 0.000 0.982 259 D HN 0.405 nan 8.370 nan 0.000 0.504 260 V N 0.863 120.790 119.914 0.023 0.000 3.087 260 V HA 0.407 4.528 4.120 0.001 0.000 0.306 260 V C -0.688 175.419 176.094 0.022 0.000 1.187 260 V CA -0.825 61.486 62.300 0.019 0.000 0.999 260 V CB 3.215 35.050 31.823 0.020 0.000 1.049 260 V HN -0.137 nan 8.190 nan 0.000 0.431 261 I N 2.447 123.027 120.570 0.017 0.000 2.465 261 I HA 0.426 4.596 4.170 0.001 0.000 0.291 261 I C -0.703 175.421 176.117 0.012 0.000 1.014 261 I CA -0.566 60.746 61.300 0.019 0.000 1.093 261 I CB 2.083 40.094 38.000 0.019 0.000 1.267 261 I HN 0.592 nan 8.210 nan 0.000 0.431 262 N N 7.014 125.722 118.700 0.013 0.000 2.426 262 N HA 0.463 5.203 4.740 0.001 0.000 0.257 262 N C -0.918 174.584 175.510 -0.013 0.000 1.002 262 N CA -0.192 52.858 53.050 -0.000 0.000 0.942 262 N CB 0.779 39.267 38.487 0.002 0.000 1.112 262 N HN 0.414 nan 8.380 nan 0.000 0.499 263 I N 2.561 123.118 120.570 -0.023 0.000 2.440 263 I HA 0.297 4.467 4.170 0.001 0.000 0.294 263 I C 0.306 176.389 176.117 -0.056 0.000 0.995 263 I CA -0.448 60.830 61.300 -0.036 0.000 1.306 263 I CB 1.041 39.022 38.000 -0.033 0.000 1.407 263 I HN 0.244 nan 8.210 nan 0.000 0.501 264 K N 5.719 126.070 120.400 -0.081 0.000 2.507 264 K HA 0.386 4.707 4.320 0.001 0.000 0.251 264 K C 0.383 176.926 176.600 -0.094 0.000 0.943 264 K CA -0.650 55.579 56.287 -0.097 0.000 0.794 264 K CB 2.383 34.802 32.500 -0.135 0.000 1.188 264 K HN 0.528 nan 8.250 nan 0.000 0.428 265 L N 1.828 123.008 121.223 -0.071 0.000 2.127 265 L HA -0.178 4.163 4.340 0.001 0.000 0.211 265 L C 1.629 178.463 176.870 -0.060 0.000 1.089 265 L CA 1.205 56.014 54.840 -0.052 0.000 0.757 265 L CB -0.246 41.791 42.059 -0.037 0.000 0.899 265 L HN 0.672 nan 8.230 nan 0.000 0.434 266 M N -0.833 118.713 119.600 -0.090 0.000 2.659 266 M HA -0.051 4.430 4.480 0.001 0.000 0.243 266 M C 1.709 177.912 176.300 -0.163 0.000 1.111 266 M CA 1.167 56.402 55.300 -0.108 0.000 1.070 266 M CB -0.629 31.904 32.600 -0.113 0.000 1.525 266 M HN 0.203 nan 8.290 nan 0.000 0.517 267 K N -0.376 119.901 120.400 -0.205 0.000 2.287 267 K HA 0.045 4.366 4.320 0.001 0.000 0.199 267 K C 1.833 178.365 176.600 -0.113 0.000 1.061 267 K CA 0.997 57.073 56.287 -0.351 0.000 0.976 267 K CB 0.399 32.559 32.500 -0.566 0.000 0.898 267 K HN 0.493 nan 8.250 nan 0.000 0.492 268 C N -0.937 118.333 119.300 -0.050 0.000 2.799 268 C HA 0.432 4.893 4.460 0.001 0.000 0.267 268 C C 1.319 176.345 174.990 0.059 0.000 1.257 268 C CA -0.056 58.986 59.018 0.040 0.000 1.702 268 C CB -0.514 27.238 27.740 0.020 0.000 1.934 268 C HN 0.573 nan 8.230 nan 0.000 0.594 269 G N 0.092 108.913 108.800 0.036 0.000 2.142 269 G HA2 0.412 4.373 3.960 0.001 0.000 0.225 269 G HA3 0.412 4.373 3.960 0.001 0.000 0.225 269 G C 0.636 175.630 174.900 0.157 0.000 1.015 269 G CA 0.259 45.410 45.100 0.085 0.000 0.716 269 G HN 2.539 nan 8.290 nan 0.000 0.508 270 G N -1.695 107.162 108.800 0.094 0.000 2.462 270 G HA2 0.149 4.110 3.960 0.001 0.000 0.685 270 G HA3 0.149 4.110 3.960 0.001 0.000 0.685 270 G C 0.735 175.671 174.900 0.061 0.000 1.295 270 G CA -0.134 45.037 45.100 0.118 0.000 0.941 270 G HN 0.899 nan 8.290 nan 0.000 0.554 271 I N -0.542 120.032 120.570 0.006 0.000 2.226 271 I HA -0.181 3.990 4.170 0.001 0.000 0.245 271 I C 2.376 178.441 176.117 -0.087 0.000 1.100 271 I CA 2.096 63.288 61.300 -0.179 0.000 1.374 271 I CB -0.329 37.287 38.000 -0.640 0.000 1.057 271 I HN 0.720 nan 8.210 nan 0.000 0.413 272 H N 0.814 119.898 119.070 0.025 0.000 2.353 272 H HA -0.264 4.293 4.556 0.001 0.000 0.298 272 H C 2.106 177.364 175.328 -0.117 0.000 1.103 272 H CA 2.278 58.331 56.048 0.008 0.000 1.293 272 H CB 0.106 29.799 29.762 -0.115 0.000 1.372 272 H HN 0.254 nan 8.280 nan 0.000 0.501 273 E N -0.190 119.958 120.200 -0.086 0.000 2.112 273 E HA 0.026 4.377 4.350 0.001 0.000 0.190 273 E C 2.236 178.787 176.600 -0.082 0.000 0.979 273 E CA 0.934 57.274 56.400 -0.100 0.000 0.814 273 E CB -0.388 29.297 29.700 -0.024 0.000 0.762 273 E HN 0.529 nan 8.360 nan 0.000 0.460 274 A N 0.595 123.376 122.820 -0.065 0.000 1.940 274 A HA -0.152 4.169 4.320 0.001 0.000 0.219 274 A C 2.205 179.741 177.584 -0.079 0.000 1.176 274 A CA 1.318 53.318 52.037 -0.063 0.000 0.631 274 A CB -0.736 18.225 19.000 -0.065 0.000 0.814 274 A HN 0.347 nan 8.150 nan 0.000 0.446 275 L N -0.786 120.371 121.223 -0.110 0.000 2.046 275 L HA -0.220 4.120 4.340 0.001 0.000 0.208 275 L C 2.599 179.408 176.870 -0.103 0.000 1.077 275 L CA 1.746 56.522 54.840 -0.107 0.000 0.747 275 L CB -0.388 41.598 42.059 -0.122 0.000 0.896 275 L HN 0.375 nan 8.230 nan 0.000 0.432 276 K N 0.141 120.464 120.400 -0.130 0.000 2.026 276 K HA -0.149 4.171 4.320 0.001 0.000 0.208 276 K C 2.058 178.622 176.600 -0.060 0.000 1.048 276 K CA 1.335 57.560 56.287 -0.103 0.000 0.929 276 K CB -0.228 32.203 32.500 -0.114 0.000 0.713 276 K HN 0.225 nan 8.250 nan 0.000 0.439 277 I N 1.523 122.064 120.570 -0.048 0.000 2.163 277 I HA -0.328 3.843 4.170 0.001 0.000 0.243 277 I C 2.308 178.408 176.117 -0.028 0.000 1.085 277 I CA 1.307 62.591 61.300 -0.025 0.000 1.347 277 I CB -0.397 37.595 38.000 -0.015 0.000 1.044 277 I HN 0.224 nan 8.210 nan 0.000 0.408 278 N N 0.720 119.396 118.700 -0.039 0.000 2.120 278 N HA -0.218 4.523 4.740 0.001 0.000 0.188 278 N C 1.880 177.366 175.510 -0.041 0.000 1.024 278 N CA 1.523 54.550 53.050 -0.040 0.000 0.852 278 N CB -0.031 38.428 38.487 -0.047 0.000 1.003 278 N HN 0.348 nan 8.380 nan 0.000 0.424 279 Q N -0.381 119.393 119.800 -0.044 0.000 2.119 279 Q HA -0.035 4.306 4.340 0.001 0.000 0.201 279 Q C 2.064 178.046 176.000 -0.030 0.000 0.972 279 Q CA 1.112 56.891 55.803 -0.040 0.000 0.847 279 Q CB -0.004 28.709 28.738 -0.042 0.000 0.903 279 Q HN 0.490 nan 8.270 nan 0.000 0.433 280 I N -0.033 120.521 120.570 -0.027 0.000 2.202 280 I HA -0.323 3.847 4.170 0.001 0.000 0.242 280 I C 2.289 178.398 176.117 -0.013 0.000 1.091 280 I CA 0.757 62.047 61.300 -0.017 0.000 1.368 280 I CB -0.249 37.744 38.000 -0.012 0.000 1.058 280 I HN 0.318 nan 8.210 nan 0.000 0.410 281 C N 0.284 119.575 119.300 -0.015 0.000 2.453 281 C HA -0.169 4.292 4.460 0.001 0.000 0.277 281 C C 2.789 177.769 174.990 -0.017 0.000 1.262 281 C CA 1.014 60.025 59.018 -0.012 0.000 1.718 281 C CB -0.964 26.769 27.740 -0.011 0.000 2.031 281 C HN 0.529 nan 8.230 nan 0.000 0.480 282 E N 0.568 120.753 120.200 -0.026 0.000 2.085 282 E HA -0.228 4.123 4.350 0.001 0.000 0.194 282 E C 1.901 178.487 176.600 -0.025 0.000 0.994 282 E CA 1.865 58.245 56.400 -0.032 0.000 0.801 282 E CB -0.109 29.563 29.700 -0.046 0.000 0.743 282 E HN 0.583 nan 8.360 nan 0.000 0.453 283 T N 0.154 114.695 114.554 -0.021 0.000 2.833 283 T HA -0.085 4.266 4.350 0.001 0.000 0.269 283 T C 1.642 176.336 174.700 -0.010 0.000 1.054 283 T CA 1.177 63.268 62.100 -0.015 0.000 1.135 283 T CB -0.151 68.709 68.868 -0.013 0.000 0.869 283 T HN 0.313 nan 8.240 nan 0.000 0.466 284 A N 0.279 123.094 122.820 -0.009 0.000 2.238 284 A HA 0.510 4.831 4.320 0.001 0.000 0.208 284 A C 1.838 179.420 177.584 -0.004 0.000 1.177 284 A CA 0.752 52.786 52.037 -0.004 0.000 0.804 284 A CB -0.685 18.314 19.000 -0.001 0.000 0.823 284 A HN 0.725 nan 8.150 nan 0.000 0.482 285 G N -0.846 107.949 108.800 -0.008 0.000 2.160 285 G HA2 -0.208 3.752 3.960 0.001 0.000 0.244 285 G HA3 -0.208 3.752 3.960 0.001 0.000 0.244 285 G C -0.051 174.845 174.900 -0.006 0.000 1.022 285 G CA 0.341 45.436 45.100 -0.008 0.000 0.741 285 G HN 0.478 nan 8.290 nan 0.000 0.508 286 I N 0.587 121.153 120.570 -0.007 0.000 2.378 286 I HA 0.346 4.517 4.170 0.001 0.000 0.291 286 I C 0.562 176.674 176.117 -0.009 0.000 0.992 286 I CA -0.793 60.505 61.300 -0.003 0.000 1.154 286 I CB 1.466 39.467 38.000 0.002 0.000 1.315 286 I HN 0.109 nan 8.210 nan 0.000 0.448 287 E N 3.923 124.119 120.200 -0.007 0.000 2.374 287 E HA 0.347 4.698 4.350 0.001 0.000 0.260 287 E C -1.096 175.499 176.600 -0.008 0.000 1.101 287 E CA -0.448 55.945 56.400 -0.012 0.000 0.907 287 E CB 1.454 31.150 29.700 -0.007 0.000 1.014 287 E HN 0.517 nan 8.360 nan 0.000 0.427 288 C N 1.890 121.181 119.300 -0.014 0.000 2.529 288 C HA 0.583 5.043 4.460 0.001 0.000 0.329 288 C C -0.150 174.835 174.990 -0.008 0.000 1.194 288 C CA -0.594 58.418 59.018 -0.011 0.000 1.779 288 C CB 0.927 28.656 27.740 -0.019 0.000 2.322 288 C HN 0.738 nan 8.230 nan 0.000 0.500 289 M N 2.816 122.413 119.600 -0.004 0.000 2.716 289 M HA 0.769 5.250 4.480 0.001 0.000 0.307 289 M C -1.568 174.725 176.300 -0.011 0.000 1.223 289 M CA -0.586 54.713 55.300 -0.002 0.000 0.871 289 M CB 1.698 34.301 32.600 0.005 0.000 1.739 289 M HN 0.787 nan 8.290 nan 0.000 0.475 290 I N 2.118 122.680 120.570 -0.013 0.000 2.498 290 I HA 0.734 4.905 4.170 0.001 0.000 0.290 290 I C -0.501 175.599 176.117 -0.029 0.000 1.032 290 I CA -0.260 61.026 61.300 -0.024 0.000 1.073 290 I CB 1.790 39.774 38.000 -0.026 0.000 1.251 290 I HN 0.821 nan 8.210 nan 0.000 0.426 291 G N 5.147 113.923 108.800 -0.041 0.000 3.119 291 G HA2 0.725 4.685 3.960 0.001 0.000 0.206 291 G HA3 0.725 4.685 3.960 0.001 0.000 0.206 291 G C -1.124 173.735 174.900 -0.068 0.000 1.313 291 G CA -0.326 44.744 45.100 -0.050 0.000 1.010 291 G HN 0.904 nan 8.290 nan 0.000 0.578 292 C N -2.216 117.036 119.300 -0.081 0.000 3.291 292 C HA 0.833 5.294 4.460 0.001 0.000 0.316 292 C C -0.312 174.616 174.990 -0.102 0.000 1.391 292 C CA -1.237 57.723 59.018 -0.096 0.000 1.394 292 C CB 0.961 28.634 27.740 -0.111 0.000 1.744 292 C HN 0.624 nan 8.230 nan 0.000 0.461 293 M N 1.754 121.291 119.600 -0.105 0.000 2.359 293 M HA 0.426 4.907 4.480 0.001 0.000 0.322 293 M C 1.295 177.525 176.300 -0.118 0.000 1.166 293 M CA -0.187 55.052 55.300 -0.101 0.000 1.067 293 M CB 0.832 33.369 32.600 -0.105 0.000 1.523 293 M HN 1.049 nan 8.290 nan 0.000 0.467 294 A N 0.921 123.677 122.820 -0.107 0.000 2.015 294 A HA -0.067 4.254 4.320 0.001 0.000 0.219 294 A C 1.206 178.739 177.584 -0.084 0.000 1.163 294 A CA 1.304 53.225 52.037 -0.193 0.000 0.646 294 A CB -0.305 18.558 19.000 -0.228 0.000 0.806 294 A HN 0.847 nan 8.150 nan 0.000 0.448 295 E N 0.278 120.457 120.200 -0.034 0.000 2.499 295 E HA 0.101 4.452 4.350 0.001 0.000 0.207 295 E C -0.351 176.227 176.600 -0.038 0.000 1.034 295 E CA -0.139 56.250 56.400 -0.018 0.000 1.098 295 E CB 0.078 29.787 29.700 0.014 0.000 1.148 295 E HN 0.894 nan 8.360 nan 0.000 0.447 296 E N 0.129 120.293 120.200 -0.059 0.000 2.299 296 E HA 0.524 4.875 4.350 0.001 0.000 0.260 296 E C 0.180 176.745 176.600 -0.059 0.000 0.944 296 E CA -0.745 55.622 56.400 -0.055 0.000 0.815 296 E CB 1.715 31.377 29.700 -0.063 0.000 1.252 296 E HN -0.022 nan 8.360 nan 0.000 0.418 297 T N -2.288 112.236 114.554 -0.049 0.000 2.544 297 T HA 0.230 4.580 4.350 0.001 0.000 0.244 297 T C 1.226 175.894 174.700 -0.053 0.000 0.829 297 T CA 0.196 62.265 62.100 -0.052 0.000 1.210 297 T CB 0.176 69.024 68.868 -0.032 0.000 1.487 297 T HN 0.369 nan 8.240 nan 0.000 0.488 298 T N 1.468 115.996 114.554 -0.043 0.000 2.624 298 T HA -0.102 4.249 4.350 0.001 0.000 0.268 298 T C 1.957 176.641 174.700 -0.027 0.000 1.041 298 T CA 2.169 64.246 62.100 -0.039 0.000 1.159 298 T CB -0.805 68.041 68.868 -0.037 0.000 0.863 298 T HN 0.477 nan 8.240 nan 0.000 0.434 299 I N 1.076 121.633 120.570 -0.022 0.000 2.142 299 I HA -0.109 4.062 4.170 0.001 0.000 0.240 299 I C 2.993 179.113 176.117 0.005 0.000 1.078 299 I CA 1.446 62.746 61.300 -0.000 0.000 1.343 299 I CB -0.910 37.103 38.000 0.022 0.000 1.046 299 I HN 0.338 nan 8.210 nan 0.000 0.405 300 G N 1.371 110.165 108.800 -0.009 0.000 2.440 300 G HA2 -0.200 3.761 3.960 0.001 0.000 0.218 300 G HA3 -0.200 3.761 3.960 0.001 0.000 0.218 300 G C 1.617 176.502 174.900 -0.024 0.000 1.154 300 G CA 0.493 45.582 45.100 -0.017 0.000 0.767 300 G HN 0.186 nan 8.290 nan 0.000 0.552 301 I N 1.435 121.982 120.570 -0.040 0.000 2.252 301 I HA -0.111 4.060 4.170 0.001 0.000 0.245 301 I C 2.902 179.016 176.117 -0.006 0.000 1.102 301 I CA 1.494 62.763 61.300 -0.052 0.000 1.385 301 I CB -1.448 36.492 38.000 -0.101 0.000 1.064 301 I HN 0.123 nan 8.210 nan 0.000 0.414 302 T N 1.343 115.913 114.554 0.028 0.000 2.746 302 T HA -0.099 4.251 4.350 0.001 0.000 0.267 302 T C 2.080 176.890 174.700 0.185 0.000 1.039 302 T CA 1.479 63.647 62.100 0.113 0.000 1.142 302 T CB -0.292 68.643 68.868 0.112 0.000 0.866 302 T HN 0.436 nan 8.240 nan 0.000 0.444 303 A N 1.617 124.490 122.820 0.089 0.000 1.883 303 A HA 0.103 4.423 4.320 0.001 0.000 0.217 303 A C 2.669 180.291 177.584 0.064 0.000 1.186 303 A CA 1.941 54.014 52.037 0.061 0.000 0.624 303 A CB -1.203 17.804 19.000 0.011 0.000 0.822 303 A HN 0.510 nan 8.150 nan 0.000 0.444 304 A N -0.285 122.552 122.820 0.028 0.000 1.933 304 A HA 0.151 4.472 4.320 0.001 0.000 0.218 304 A C 2.485 180.083 177.584 0.022 0.000 1.175 304 A CA 2.129 54.169 52.037 0.005 0.000 0.628 304 A CB -0.956 18.031 19.000 -0.022 0.000 0.814 304 A HN 1.074 nan 8.150 nan 0.000 0.444 305 A N -1.277 121.564 122.820 0.036 0.000 1.898 305 A HA -0.175 4.146 4.320 0.001 0.000 0.216 305 A C 2.059 179.639 177.584 -0.007 0.000 1.181 305 A CA 1.473 53.510 52.037 -0.000 0.000 0.620 305 A CB -0.920 18.066 19.000 -0.024 0.000 0.819 305 A HN 0.684 nan 8.150 nan 0.000 0.442 306 H N -1.247 117.849 119.070 0.043 0.000 2.353 306 H HA -0.117 4.439 4.556 0.001 0.000 0.300 306 H C 2.129 177.502 175.328 0.075 0.000 1.090 306 H CA 1.841 57.952 56.048 0.104 0.000 1.327 306 H CB -0.192 29.638 29.762 0.114 0.000 1.383 306 H HN 0.434 nan 8.280 nan 0.000 0.508 307 L N 1.037 122.337 121.223 0.128 0.000 2.017 307 L HA -0.077 4.263 4.340 0.001 0.000 0.208 307 L C 2.602 179.490 176.870 0.031 0.000 1.073 307 L CA 1.863 56.729 54.840 0.044 0.000 0.745 307 L CB -0.869 41.178 42.059 -0.022 0.000 0.894 307 L HN 0.145 nan 8.230 nan 0.000 0.432 308 A N -0.379 122.451 122.820 0.017 0.000 1.877 308 A HA -0.121 4.200 4.320 0.001 0.000 0.216 308 A C 2.451 180.044 177.584 0.015 0.000 1.186 308 A CA 1.982 54.022 52.037 0.005 0.000 0.620 308 A CB -1.274 17.724 19.000 -0.004 0.000 0.822 308 A HN 0.589 nan 8.150 nan 0.000 0.443 309 A N -0.362 122.457 122.820 -0.002 0.000 1.933 309 A HA 0.187 4.508 4.320 0.001 0.000 0.218 309 A C 2.441 180.057 177.584 0.053 0.000 1.175 309 A CA 2.003 54.023 52.037 -0.027 0.000 0.628 309 A CB -0.852 18.047 19.000 -0.167 0.000 0.814 309 A HN 1.051 nan 8.150 nan 0.000 0.444 310 A N -1.565 121.316 122.820 0.103 0.000 1.968 310 A HA 0.035 4.355 4.320 0.001 0.000 0.217 310 A C 1.186 178.850 177.584 0.132 0.000 1.169 310 A CA 0.610 52.747 52.037 0.167 0.000 0.638 310 A CB -0.065 19.049 19.000 0.190 0.000 0.812 310 A HN 0.468 nan 8.150 nan 0.000 0.446 311 Q N -0.242 119.590 119.800 0.054 0.000 2.314 311 Q HA 0.193 4.533 4.340 0.001 0.000 0.259 311 Q C 0.453 176.370 176.000 -0.138 0.000 0.951 311 Q CA -0.222 55.559 55.803 -0.036 0.000 0.909 311 Q CB 1.785 30.499 28.738 -0.041 0.000 1.236 311 Q HN 0.583 nan 8.270 nan 0.000 0.444 312 K N 3.108 123.267 120.400 -0.400 0.000 2.063 312 K HA -0.229 4.092 4.320 0.001 0.000 0.208 312 K C 1.117 177.537 176.600 -0.299 0.000 1.048 312 K CA 1.843 57.712 56.287 -0.697 0.000 0.928 312 K CB 0.226 32.050 32.500 -1.127 0.000 0.713 312 K HN 0.377 nan 8.250 nan 0.000 0.442 313 N N 0.428 119.007 118.700 -0.202 0.000 2.512 313 N HA -0.012 4.729 4.740 0.001 0.000 0.183 313 N C -0.154 175.314 175.510 -0.069 0.000 1.073 313 N CA 0.350 53.331 53.050 -0.114 0.000 0.911 313 N CB 0.084 38.517 38.487 -0.090 0.000 0.964 313 N HN 0.183 nan 8.380 nan 0.000 0.447 314 I N 1.124 121.657 120.570 -0.063 0.000 2.256 314 I HA 0.049 4.220 4.170 0.001 0.000 0.294 314 I C 1.008 177.115 176.117 -0.018 0.000 1.127 314 I CA -0.147 61.133 61.300 -0.032 0.000 1.247 314 I CB 0.611 38.596 38.000 -0.025 0.000 1.460 314 I HN 0.161 nan 8.210 nan 0.000 0.511 315 T N 2.206 116.754 114.554 -0.011 0.000 3.065 315 T HA 0.230 4.580 4.350 0.001 0.000 0.252 315 T C 0.901 175.611 174.700 0.017 0.000 1.099 315 T CA 0.073 62.176 62.100 0.006 0.000 1.063 315 T CB 0.214 69.085 68.868 0.004 0.000 0.948 315 T HN 0.400 nan 8.240 nan 0.000 0.506 316 R N 0.184 120.692 120.500 0.013 0.000 2.795 316 R HA 0.800 5.141 4.340 0.001 0.000 0.275 316 R C -1.571 174.740 176.300 0.017 0.000 0.981 316 R CA -0.849 55.264 56.100 0.021 0.000 0.917 316 R CB 2.352 32.665 30.300 0.022 0.000 1.202 316 R HN 0.246 nan 8.270 nan 0.000 0.469 317 A N 1.014 123.850 122.820 0.026 0.000 2.427 317 A HA 0.379 4.700 4.320 0.001 0.000 0.298 317 A C -1.553 176.049 177.584 0.029 0.000 1.036 317 A CA -0.591 51.458 52.037 0.020 0.000 0.701 317 A CB 1.672 20.684 19.000 0.020 0.000 1.250 317 A HN 0.683 nan 8.150 nan 0.000 0.412 318 D N 2.547 122.951 120.400 0.006 0.000 2.502 318 D HA 0.425 5.066 4.640 0.001 0.000 0.301 318 D C -1.104 175.171 176.300 -0.041 0.000 1.202 318 D CA 0.072 54.070 54.000 -0.003 0.000 0.878 318 D CB -0.051 40.742 40.800 -0.012 0.000 1.062 318 D HN 0.338 nan 8.370 nan 0.000 0.499 319 L N 2.609 123.804 121.223 -0.047 0.000 2.599 319 L HA 0.365 4.706 4.340 0.001 0.000 0.241 319 L C 0.186 176.896 176.870 -0.266 0.000 1.207 319 L CA -0.395 54.372 54.840 -0.122 0.000 0.987 319 L CB 0.934 42.940 42.059 -0.087 0.000 1.318 319 L HN 0.149 nan 8.230 nan 0.000 0.458 320 D N -0.072 120.143 120.400 -0.308 0.000 2.431 320 D HA 0.070 4.711 4.640 0.001 0.000 0.213 320 D C 1.512 177.477 176.300 -0.558 0.000 1.130 320 D CA 0.180 53.832 54.000 -0.580 0.000 0.834 320 D CB 0.641 41.374 40.800 -0.112 0.000 0.985 320 D HN 0.251 nan 8.370 nan 0.000 0.504 321 A N 1.258 123.851 122.820 -0.378 0.000 1.940 321 A HA -0.207 4.114 4.320 0.001 0.000 0.219 321 A C 2.322 179.767 177.584 -0.232 0.000 1.176 321 A CA 2.574 54.460 52.037 -0.252 0.000 0.631 321 A CB -1.319 17.570 19.000 -0.185 0.000 0.814 321 A HN 0.432 nan 8.150 nan 0.000 0.446 322 T N -3.126 111.230 114.554 -0.330 0.000 2.915 322 T HA -0.100 4.250 4.350 0.001 0.000 0.269 322 T C 1.388 176.102 174.700 0.023 0.000 1.071 322 T CA 1.303 63.308 62.100 -0.157 0.000 1.132 322 T CB -0.607 68.188 68.868 -0.122 0.000 0.878 322 T HN 0.260 nan 8.240 nan 0.000 0.479 323 F N 2.163 122.116 119.950 0.004 0.000 2.451 323 F HA 0.342 4.869 4.527 0.001 0.000 0.299 323 F C 2.376 178.170 175.800 -0.011 0.000 1.101 323 F CA -0.247 57.758 58.000 0.008 0.000 1.436 323 F CB -1.066 37.939 39.000 0.009 0.000 1.074 323 F HN 0.411 nan 8.300 nan 0.000 0.553 324 G N -0.183 108.688 108.800 0.118 0.000 3.393 324 G HA2 0.327 4.288 3.960 0.001 0.000 0.255 324 G HA3 0.327 4.288 3.960 0.001 0.000 0.255 324 G C 0.320 175.240 174.900 0.034 0.000 1.097 324 G CA -0.179 44.956 45.100 0.059 0.000 0.780 324 G HN 0.088 nan 8.290 nan 0.000 0.540 325 L N 0.458 121.704 121.223 0.038 0.000 2.312 325 L HA 0.350 4.691 4.340 0.001 0.000 0.281 325 L C 1.138 178.027 176.870 0.033 0.000 1.070 325 L CA -0.813 54.041 54.840 0.024 0.000 0.805 325 L CB 1.613 43.679 42.059 0.013 0.000 1.174 325 L HN -0.011 nan 8.230 nan 0.000 0.434 326 E N 0.688 120.903 120.200 0.025 0.000 2.208 326 E HA -0.030 4.320 4.350 0.001 0.000 0.193 326 E C 0.455 177.069 176.600 0.023 0.000 0.988 326 E CA 0.694 57.108 56.400 0.024 0.000 0.828 326 E CB 0.416 30.128 29.700 0.020 0.000 0.763 326 E HN 0.647 nan 8.360 nan 0.000 0.478 327 T N -1.294 113.272 114.554 0.020 0.000 2.840 327 T HA 0.542 4.892 4.350 0.001 0.000 0.317 327 T C -1.801 172.907 174.700 0.013 0.000 1.401 327 T CA -0.350 61.760 62.100 0.017 0.000 1.028 327 T CB 1.497 70.373 68.868 0.013 0.000 1.317 327 T HN -0.030 nan 8.240 nan 0.000 0.495 328 A N 3.573 126.400 122.820 0.011 0.000 2.320 328 A HA 0.621 4.942 4.320 0.001 0.000 0.287 328 A C -1.196 176.386 177.584 -0.004 0.000 1.181 328 A CA -1.214 50.825 52.037 0.003 0.000 0.831 328 A CB 0.298 19.299 19.000 0.002 0.000 1.102 328 A HN 0.723 nan 8.150 nan 0.000 0.513 329 P HA 0.020 nan 4.420 nan 0.000 0.231 329 P C 0.302 177.589 177.300 -0.022 0.000 1.168 329 P CA 1.339 64.434 63.100 -0.008 0.000 0.779 329 P CB -0.252 31.444 31.700 -0.006 0.000 0.844 330 V N -4.951 114.935 119.914 -0.047 0.000 3.165 330 V HA 0.668 4.789 4.120 0.001 0.000 0.309 330 V C -0.767 175.280 176.094 -0.080 0.000 1.267 330 V CA -0.823 61.421 62.300 -0.093 0.000 1.067 330 V CB 1.388 33.096 31.823 -0.192 0.000 1.082 330 V HN -0.248 nan 8.190 nan 0.000 0.451 331 T N 1.073 115.562 114.554 -0.109 0.000 2.867 331 T HA 0.797 5.147 4.350 0.001 0.000 0.282 331 T C 0.258 174.908 174.700 -0.083 0.000 1.000 331 T CA 0.744 62.802 62.100 -0.070 0.000 1.042 331 T CB 0.700 69.540 68.868 -0.047 0.000 0.973 331 T HN 2.213 nan 8.240 nan 0.000 0.465 332 G N 1.322 110.098 108.800 -0.039 0.000 2.725 332 G HA2 0.354 4.315 3.960 0.001 0.000 0.220 332 G HA3 0.354 4.315 3.960 0.001 0.000 0.220 332 G C 0.293 175.187 174.900 -0.011 0.000 1.357 332 G CA -0.317 44.770 45.100 -0.021 0.000 0.866 332 G HN 1.887 nan 8.290 nan 0.000 0.548 333 G N -2.512 106.301 108.800 0.022 0.000 2.645 333 G HA2 0.177 4.137 3.960 0.001 0.000 0.239 333 G HA3 0.177 4.137 3.960 0.001 0.000 0.239 333 G C 0.364 175.293 174.900 0.048 0.000 1.331 333 G CA 0.414 45.543 45.100 0.049 0.000 0.890 333 G HN 2.095 nan 8.290 nan 0.000 0.572 334 V N 1.578 121.520 119.914 0.046 0.000 2.493 334 V HA 0.326 4.447 4.120 0.001 0.000 0.292 334 V C 1.280 177.406 176.094 0.052 0.000 1.016 334 V CA 0.865 63.192 62.300 0.044 0.000 1.097 334 V CB 0.655 32.487 31.823 0.015 0.000 0.947 334 V HN 0.912 nan 8.190 nan 0.000 0.479 335 S N 5.434 121.185 115.700 0.084 0.000 2.596 335 S HA 0.236 4.707 4.470 0.001 0.000 0.260 335 S C 1.148 175.841 174.600 0.156 0.000 1.336 335 S CA -0.753 57.504 58.200 0.095 0.000 0.993 335 S CB 0.690 63.941 63.200 0.085 0.000 0.923 335 S HN 0.545 nan 8.310 nan 0.000 0.567 336 L N 0.559 121.861 121.223 0.132 0.000 2.395 336 L HA 0.128 4.469 4.340 0.001 0.000 0.218 336 L C 1.278 178.296 176.870 0.246 0.000 1.130 336 L CA 1.005 55.951 54.840 0.176 0.000 0.826 336 L CB -1.280 40.840 42.059 0.102 0.000 0.941 336 L HN 0.756 nan 8.230 nan 0.000 0.451 337 E N 1.293 121.592 120.200 0.165 0.000 2.417 337 E HA 0.137 4.487 4.350 0.001 0.000 0.261 337 E C 0.108 176.684 176.600 -0.040 0.000 1.000 337 E CA -0.260 56.181 56.400 0.069 0.000 0.919 337 E CB 0.761 30.479 29.700 0.029 0.000 0.955 337 E HN 0.238 nan 8.360 nan 0.000 0.455 338 A N 6.063 128.731 122.820 -0.254 0.000 2.475 338 A HA 0.164 4.485 4.320 0.001 0.000 0.293 338 A C -0.493 176.805 177.584 -0.476 0.000 1.252 338 A CA -0.027 51.540 52.037 -0.783 0.000 0.920 338 A CB -0.216 18.542 19.000 -0.404 0.000 1.125 338 A HN 0.574 nan 8.150 nan 0.000 0.528 339 K N 2.957 123.005 120.400 -0.588 0.000 2.498 339 K HA 0.587 4.908 4.320 0.001 0.000 0.254 339 K C -2.883 173.390 176.600 -0.545 0.000 0.933 339 K CA -1.745 54.245 56.287 -0.494 0.000 0.806 339 K CB 2.452 34.819 32.500 -0.222 0.000 1.301 339 K HN 0.157 nan 8.250 nan 0.000 0.432 340 P HA -0.091 nan 4.420 nan 0.000 0.221 340 P C 0.157 177.378 177.300 -0.131 0.000 1.155 340 P CA 0.415 63.187 63.100 -0.545 0.000 0.812 340 P CB 0.272 31.553 31.700 -0.698 0.000 0.801 341 L N 1.413 122.545 121.223 -0.152 0.000 2.261 341 L HA 0.263 4.604 4.340 0.001 0.000 0.289 341 L C -0.297 176.557 176.870 -0.028 0.000 1.059 341 L CA -0.493 54.303 54.840 -0.074 0.000 0.816 341 L CB -0.084 41.920 42.059 -0.093 0.000 1.191 341 L HN -0.189 nan 8.230 nan 0.000 0.431 342 L N 5.787 127.008 121.223 -0.003 0.000 2.270 342 L HA 0.402 4.743 4.340 0.001 0.000 0.286 342 L C 0.021 176.859 176.870 -0.053 0.000 1.059 342 L CA -0.298 54.544 54.840 0.003 0.000 0.839 342 L CB 0.338 42.408 42.059 0.018 0.000 1.221 342 L HN 0.578 nan 8.230 nan 0.000 0.431 343 E N 3.786 123.957 120.200 -0.048 0.000 2.167 343 E HA 0.194 4.544 4.350 0.001 0.000 0.284 343 E C 0.545 177.108 176.600 -0.061 0.000 1.016 343 E CA -0.375 55.982 56.400 -0.072 0.000 0.817 343 E CB 1.916 31.587 29.700 -0.049 0.000 1.080 343 E HN 0.608 nan 8.360 nan 0.000 0.397 344 L N 2.525 123.681 121.223 -0.112 0.000 2.313 344 L HA 0.089 4.430 4.340 0.001 0.000 0.214 344 L C 1.203 178.135 176.870 0.104 0.000 1.119 344 L CA 0.616 55.418 54.840 -0.063 0.000 0.809 344 L CB -0.686 41.219 42.059 -0.258 0.000 0.933 344 L HN 0.841 nan 8.230 nan 0.000 0.449 345 G N 0.543 109.404 108.800 0.101 0.000 2.796 345 G HA2 -0.231 3.730 3.960 0.001 0.000 0.226 345 G HA3 -0.231 3.730 3.960 0.001 0.000 0.226 345 G C 0.165 175.191 174.900 0.210 0.000 1.381 345 G CA -0.315 44.863 45.100 0.131 0.000 0.867 345 G HN 0.194 nan 8.290 nan 0.000 0.552 346 E N 0.068 120.351 120.200 0.138 0.000 2.476 346 E HA 0.407 4.758 4.350 0.001 0.000 0.196 346 E C 1.526 178.170 176.600 0.073 0.000 1.029 346 E CA 0.591 57.058 56.400 0.111 0.000 0.896 346 E CB 0.495 30.243 29.700 0.080 0.000 1.012 346 E HN 1.031 nan 8.360 nan 0.000 0.475 347 A N 1.415 124.285 122.820 0.084 0.000 2.498 347 A HA 0.409 4.730 4.320 0.001 0.000 0.239 347 A C 0.601 178.210 177.584 0.041 0.000 1.068 347 A CA 0.263 52.335 52.037 0.058 0.000 0.766 347 A CB 0.271 19.308 19.000 0.062 0.000 1.003 347 A HN 0.173 nan 8.150 nan 0.000 0.497 348 A N 1.940 124.769 122.820 0.016 0.000 2.445 348 A HA 0.557 4.878 4.320 0.001 0.000 0.242 348 A C 1.549 179.117 177.584 -0.027 0.000 1.075 348 A CA 0.777 52.808 52.037 -0.009 0.000 0.777 348 A CB -0.728 18.271 19.000 -0.002 0.000 1.013 348 A HN 2.900 nan 8.150 nan 0.000 0.493 349 G N 0.104 108.863 108.800 -0.068 0.000 2.583 349 G HA2 -0.281 3.679 3.960 0.001 0.000 0.292 349 G HA3 -0.281 3.679 3.960 0.001 0.000 0.292 349 G C 0.756 175.522 174.900 -0.223 0.000 1.203 349 G CA 0.608 45.639 45.100 -0.116 0.000 0.987 349 G HN 1.187 nan 8.290 nan 0.000 0.554 350 L N 2.126 123.251 121.223 -0.163 0.000 2.492 350 L HA 0.364 4.705 4.340 0.001 0.000 0.223 350 L C 2.353 179.226 176.870 0.004 0.000 1.132 350 L CA 0.947 55.688 54.840 -0.165 0.000 0.850 350 L CB -0.454 41.569 42.059 -0.060 0.000 0.966 350 L HN 1.975 nan 8.230 nan 0.000 0.454 351 G N 1.250 110.058 108.800 0.014 0.000 2.198 351 G HA2 -0.288 3.673 3.960 0.001 0.000 0.260 351 G HA3 -0.288 3.673 3.960 0.001 0.000 0.260 351 G C 0.105 175.006 174.900 0.003 0.000 1.025 351 G CA 0.116 45.239 45.100 0.038 0.000 0.769 351 G HN 0.318 nan 8.290 nan 0.000 0.507 352 I N 0.773 121.325 120.570 -0.031 0.000 2.525 352 I HA 0.666 4.837 4.170 0.001 0.000 0.301 352 I C 0.657 176.613 176.117 -0.268 0.000 0.992 352 I CA -0.212 60.994 61.300 -0.157 0.000 1.162 352 I CB 2.069 39.940 38.000 -0.215 0.000 1.332 352 I HN 0.378 nan 8.210 nan 0.000 0.458 353 S N 2.932 118.400 115.700 -0.387 0.000 2.671 353 S HA 0.514 4.984 4.470 0.001 0.000 0.277 353 S C -0.383 173.954 174.600 -0.438 0.000 1.165 353 S CA -1.006 56.954 58.200 -0.399 0.000 0.822 353 S CB 1.325 64.449 63.200 -0.127 0.000 1.150 353 S HN 0.500 nan 8.310 nan 0.000 0.479 354 H N 0.000 118.998 119.070 -0.119 0.000 2.539 354 H HA 0.000 4.557 4.556 0.002 0.000 0.296 354 H CA 0.000 56.008 56.048 -0.066 0.000 1.023 354 H CB 0.000 29.780 29.762 0.029 0.000 1.292 354 H HN 0.000 nan 8.280 nan 0.000 0.496