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_C DATA FIRST_RESID 1 DATA SEQUENCE MKIKQVHVRA SKIKLKETXX XXXXXXXXAD 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 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.341 55.300 0.069 0.000 0.988 1 M CB 0.000 32.674 32.600 0.124 0.000 1.302 2 K N 3.922 124.328 120.400 0.011 0.000 2.422 2 K HA 0.637 4.957 4.320 -0.000 0.000 0.251 2 K C -1.355 175.232 176.600 -0.020 0.000 0.933 2 K CA -0.706 55.578 56.287 -0.006 0.000 0.798 2 K CB 2.353 34.850 32.500 -0.005 0.000 1.238 2 K HN 0.640 nan 8.250 nan 0.000 0.428 3 I N 3.534 124.084 120.570 -0.033 0.000 2.471 3 I HA -0.000 4.170 4.170 -0.000 0.000 0.286 3 I C 1.388 177.485 176.117 -0.033 0.000 1.079 3 I CA 0.308 61.584 61.300 -0.041 0.000 1.398 3 I CB 0.884 38.851 38.000 -0.055 0.000 1.403 3 I HN 0.668 nan 8.210 nan 0.000 0.530 4 K N 4.499 124.884 120.400 -0.026 0.000 2.121 4 K HA 0.054 4.374 4.320 -0.000 0.000 0.203 4 K C 0.485 177.060 176.600 -0.041 0.000 1.041 4 K CA 0.742 57.016 56.287 -0.021 0.000 0.969 4 K CB 0.445 32.944 32.500 -0.003 0.000 0.799 4 K HN 0.559 nan 8.250 nan 0.000 0.456 5 Q N -0.214 119.557 119.800 -0.048 0.000 2.435 5 Q HA 0.349 4.689 4.340 -0.000 0.000 0.282 5 Q C -2.111 173.780 176.000 -0.182 0.000 1.020 5 Q CA -0.731 54.981 55.803 -0.151 0.000 0.820 5 Q CB 2.596 31.196 28.738 -0.229 0.000 1.436 5 Q HN -0.014 nan 8.270 nan 0.000 0.395 6 V N 3.491 123.241 119.914 -0.274 0.000 2.407 6 V HA 0.492 4.612 4.120 -0.000 0.000 0.291 6 V C -1.129 174.803 176.094 -0.269 0.000 1.018 6 V CA -0.693 61.509 62.300 -0.163 0.000 0.842 6 V CB 1.189 32.965 31.823 -0.078 0.000 0.996 6 V HN 0.778 nan 8.190 nan 0.000 0.426 7 H N 2.639 121.695 119.070 -0.024 0.000 2.459 7 H HA 0.766 5.322 4.556 -0.000 0.000 0.332 7 H C -0.418 174.910 175.328 0.000 0.000 1.094 7 H CA -0.618 55.424 56.048 -0.011 0.000 1.224 7 H CB 1.976 31.732 29.762 -0.011 0.000 1.449 7 H HN 0.469 nan 8.280 nan 0.000 0.484 8 V N 4.213 124.189 119.914 0.103 0.000 2.789 8 V HA 0.698 4.818 4.120 -0.000 0.000 0.311 8 V C -1.186 174.945 176.094 0.060 0.000 1.073 8 V CA -0.695 61.646 62.300 0.068 0.000 0.921 8 V CB 1.527 33.368 31.823 0.030 0.000 1.009 8 V HN 1.030 nan 8.190 nan 0.000 0.426 9 R N 5.046 125.580 120.500 0.057 0.000 2.739 9 R HA 0.886 5.226 4.340 -0.000 0.000 0.271 9 R C -0.907 175.414 176.300 0.035 0.000 1.010 9 R CA -0.483 55.645 56.100 0.046 0.000 0.897 9 R CB 1.912 32.246 30.300 0.057 0.000 1.236 9 R HN 0.937 nan 8.270 nan 0.000 0.466 10 A N 1.091 123.926 122.820 0.025 0.000 2.340 10 A HA 0.479 4.799 4.320 -0.000 0.000 0.268 10 A C -0.343 177.254 177.584 0.021 0.000 1.100 10 A CA -0.300 51.748 52.037 0.018 0.000 0.803 10 A CB 1.038 20.045 19.000 0.011 0.000 1.043 10 A HN 0.648 nan 8.150 nan 0.000 0.488 11 S N 1.078 116.788 115.700 0.018 0.000 2.521 11 S HA 0.630 5.100 4.470 -0.000 0.000 0.295 11 S C -1.172 173.435 174.600 0.011 0.000 1.098 11 S CA -0.793 57.416 58.200 0.016 0.000 0.999 11 S CB 0.615 63.825 63.200 0.017 0.000 1.034 11 S HN 0.534 nan 8.310 nan 0.000 0.483 12 K N 4.659 125.065 120.400 0.009 0.000 2.535 12 K HA 0.463 4.783 4.320 -0.000 0.000 0.253 12 K C -1.195 175.409 176.600 0.006 0.000 0.953 12 K CA -0.499 55.793 56.287 0.009 0.000 0.863 12 K CB 1.150 33.656 32.500 0.009 0.000 1.111 12 K HN 0.546 nan 8.250 nan 0.000 0.431 13 I N 2.322 122.896 120.570 0.006 0.000 2.378 13 I HA 0.291 4.461 4.170 -0.000 0.000 0.291 13 I C 0.513 176.635 176.117 0.008 0.000 0.992 13 I CA -0.847 60.456 61.300 0.005 0.000 1.154 13 I CB 1.451 39.453 38.000 0.003 0.000 1.315 13 I HN 0.276 nan 8.210 nan 0.000 0.448 14 K N 5.906 126.311 120.400 0.007 0.000 2.368 14 K HA 0.371 4.691 4.320 -0.000 0.000 0.282 14 K C -0.358 176.248 176.600 0.011 0.000 1.035 14 K CA -0.244 56.048 56.287 0.009 0.000 0.973 14 K CB 0.871 33.376 32.500 0.008 0.000 0.957 14 K HN 0.415 nan 8.250 nan 0.000 0.474 15 L N 3.040 124.270 121.223 0.012 0.000 2.454 15 L HA 0.206 4.546 4.340 -0.000 0.000 0.256 15 L C 1.397 178.274 176.870 0.012 0.000 1.136 15 L CA -0.409 54.439 54.840 0.013 0.000 0.804 15 L CB 0.689 42.754 42.059 0.011 0.000 1.181 15 L HN 0.596 nan 8.230 nan 0.000 0.469 16 K N -0.150 120.259 120.400 0.015 0.000 2.166 16 K HA 0.100 4.420 4.320 -0.000 0.000 0.201 16 K C -0.225 176.379 176.600 0.006 0.000 1.052 16 K CA 0.626 56.920 56.287 0.012 0.000 0.969 16 K CB 0.331 32.841 32.500 0.017 0.000 0.761 16 K HN 0.413 nan 8.250 nan 0.000 0.459 17 E N 1.372 121.575 120.200 0.005 0.000 2.234 17 E HA 0.123 4.473 4.350 -0.000 0.000 0.266 17 E C -0.421 176.177 176.600 -0.004 0.000 0.877 17 E CA -0.342 56.057 56.400 -0.002 0.000 0.758 17 E CB 1.944 31.641 29.700 -0.006 0.000 1.170 17 E HN 0.169 nan 8.360 nan 0.000 0.415 30 D N 2.125 122.535 120.400 0.018 0.000 2.349 30 D HA 0.637 5.276 4.640 -0.000 0.000 0.232 30 D C 0.241 176.549 176.300 0.012 0.000 1.071 30 D CA 0.334 54.342 54.000 0.014 0.000 0.832 30 D CB 1.596 42.405 40.800 0.014 0.000 1.086 30 D HN 0.716 nan 8.370 nan 0.000 0.504 31 S N 0.247 115.954 115.700 0.011 0.000 2.651 31 S HA 0.862 5.332 4.470 -0.000 0.000 0.279 31 S C -1.017 173.592 174.600 0.015 0.000 1.148 31 S CA -1.179 57.028 58.200 0.012 0.000 0.837 31 S CB 1.622 64.830 63.200 0.013 0.000 1.138 31 S HN 0.386 nan 8.310 nan 0.000 0.478 32 A N 1.058 123.888 122.820 0.017 0.000 2.276 32 A HA 0.761 5.081 4.320 -0.000 0.000 0.316 32 A C -0.502 177.106 177.584 0.039 0.000 1.229 32 A CA -0.786 51.265 52.037 0.023 0.000 0.851 32 A CB -0.087 18.921 19.000 0.014 0.000 1.165 32 A HN 0.786 nan 8.150 nan 0.000 0.513 33 I N 2.795 123.396 120.570 0.051 0.000 2.354 33 I HA 0.411 4.581 4.170 -0.000 0.000 0.292 33 I C -0.373 175.797 176.117 0.089 0.000 0.989 33 I CA -0.702 60.644 61.300 0.077 0.000 1.188 33 I CB 1.762 39.813 38.000 0.085 0.000 1.342 33 I HN 0.421 nan 8.210 nan 0.000 0.457 34 V N 6.710 126.682 119.914 0.097 0.000 2.715 34 V HA 0.490 4.610 4.120 -0.000 0.000 0.310 34 V C -0.716 175.421 176.094 0.072 0.000 1.054 34 V CA -0.195 62.155 62.300 0.084 0.000 0.928 34 V CB 2.170 34.030 31.823 0.062 0.000 1.007 34 V HN 0.783 nan 8.190 nan 0.000 0.437 35 E N 6.036 126.267 120.200 0.052 0.000 2.255 35 E HA 0.462 4.812 4.350 -0.000 0.000 0.256 35 E C -1.172 175.442 176.600 0.024 0.000 0.887 35 E CA -0.325 56.036 56.400 -0.064 0.000 0.782 35 E CB 2.037 31.672 29.700 -0.107 0.000 1.214 35 E HN 0.615 nan 8.360 nan 0.000 0.417 36 I N 2.813 123.345 120.570 -0.062 0.000 2.304 36 I HA 0.168 4.338 4.170 -0.000 0.000 0.291 36 I C 0.222 176.311 176.117 -0.046 0.000 1.018 36 I CA -0.275 61.009 61.300 -0.028 0.000 1.260 36 I CB 0.984 38.944 38.000 -0.065 0.000 1.390 36 I HN 0.461 nan 8.210 nan 0.000 0.475 37 E N 5.825 126.042 120.200 0.028 0.000 2.175 37 E HA 0.332 4.682 4.350 -0.000 0.000 0.278 37 E C -0.449 176.146 176.600 -0.007 0.000 0.969 37 E CA -0.598 55.808 56.400 0.011 0.000 0.796 37 E CB 1.321 31.081 29.700 0.099 0.000 1.104 37 E HN 0.666 nan 8.360 nan 0.000 0.395 38 T N 1.442 115.980 114.554 -0.026 0.000 2.902 38 T HA 0.207 4.557 4.350 -0.000 0.000 0.280 38 T C 1.044 175.737 174.700 -0.011 0.000 0.992 38 T CA -0.809 61.278 62.100 -0.023 0.000 1.015 38 T CB 1.390 70.241 68.868 -0.028 0.000 1.044 38 T HN 0.422 nan 8.240 nan 0.000 0.520 39 E N 0.708 120.903 120.200 -0.008 0.000 2.085 39 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 39 E C 1.832 178.430 176.600 -0.003 0.000 0.994 39 E CA 1.592 57.989 56.400 -0.004 0.000 0.801 39 E CB -0.327 29.371 29.700 -0.003 0.000 0.743 39 E HN 0.961 nan 8.360 nan 0.000 0.453 40 E N -0.245 119.954 120.200 -0.002 0.000 2.209 40 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 40 E C 0.971 177.569 176.600 -0.004 0.000 0.993 40 E CA 1.156 57.556 56.400 0.000 0.000 0.819 40 E CB 0.011 29.714 29.700 0.006 0.000 0.745 40 E HN 0.346 nan 8.360 nan 0.000 0.477 41 G N -0.060 108.734 108.800 -0.009 0.000 2.211 41 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.201 41 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.201 41 G C 0.144 175.029 174.900 -0.024 0.000 0.997 41 G CA 0.101 45.192 45.100 -0.015 0.000 0.652 41 G HN 0.167 nan 8.290 nan 0.000 0.500 42 L N 1.456 122.664 121.223 -0.025 0.000 2.439 42 L HA 0.572 4.912 4.340 -0.000 0.000 0.269 42 L C 0.887 177.714 176.870 -0.072 0.000 1.179 42 L CA -0.551 54.266 54.840 -0.037 0.000 0.828 42 L CB 1.402 43.444 42.059 -0.029 0.000 1.106 42 L HN 0.335 nan 8.230 nan 0.000 0.467 43 V N -0.466 119.383 119.914 -0.109 0.000 2.588 43 V HA 0.883 5.003 4.120 -0.000 0.000 0.304 43 V C -0.051 175.863 176.094 -0.300 0.000 1.042 43 V CA -0.446 61.727 62.300 -0.211 0.000 0.877 43 V CB 1.345 33.000 31.823 -0.280 0.000 0.996 43 V HN 0.752 nan 8.190 nan 0.000 0.425 44 G N 3.135 111.756 108.800 -0.299 0.000 2.388 44 G HA2 0.653 4.613 3.960 -0.000 0.000 0.330 44 G HA3 0.653 4.613 3.960 -0.000 0.000 0.330 44 G C -1.629 173.066 174.900 -0.342 0.000 1.142 44 G CA -0.691 44.263 45.100 -0.243 0.000 0.908 44 G HN 0.694 nan 8.290 nan 0.000 0.473 45 Y N 0.186 120.490 120.300 0.005 0.000 2.342 45 Y HA 0.637 5.187 4.550 -0.000 0.000 0.334 45 Y C 0.876 176.787 175.900 0.019 0.000 1.067 45 Y CA -0.105 58.004 58.100 0.016 0.000 1.128 45 Y CB 2.464 40.934 38.460 0.016 0.000 1.200 45 Y HN 0.748 nan 8.280 nan 0.000 0.464 46 G N 1.453 110.353 108.800 0.167 0.000 2.672 46 G HA2 0.615 4.575 3.960 -0.000 0.000 0.292 46 G HA3 0.615 4.575 3.960 -0.000 0.000 0.292 46 G C -1.967 172.993 174.900 0.101 0.000 1.375 46 G CA -0.808 44.359 45.100 0.111 0.000 0.890 46 G HN 0.519 nan 8.290 nan 0.000 0.476 47 E N -0.726 119.519 120.200 0.075 0.000 2.343 47 E HA 0.586 4.936 4.350 -0.000 0.000 0.278 47 E C -0.869 175.758 176.600 0.044 0.000 0.910 47 E CA -1.027 55.407 56.400 0.058 0.000 0.757 47 E CB 2.069 31.797 29.700 0.048 0.000 1.218 47 E HN 0.810 nan 8.360 nan 0.000 0.435 48 G N 1.518 110.339 108.800 0.035 0.000 2.660 48 G HA2 0.546 4.506 3.960 -0.000 0.000 0.305 48 G HA3 0.546 4.506 3.960 -0.000 0.000 0.305 48 G C -0.471 174.437 174.900 0.014 0.000 1.329 48 G CA -0.552 44.563 45.100 0.025 0.000 1.000 48 G HN 0.417 nan 8.290 nan 0.000 0.514 49 G N 4.012 112.817 108.800 0.008 0.000 2.800 49 G HA2 0.609 4.568 3.960 -0.000 0.000 0.340 49 G HA3 0.609 4.568 3.960 -0.000 0.000 0.340 49 G C -2.305 172.598 174.900 0.004 0.000 1.089 49 G CA -1.286 43.817 45.100 0.006 0.000 1.144 49 G HN 0.444 nan 8.290 nan 0.000 0.461 50 P HA 0.235 nan 4.420 nan 0.000 0.276 50 P C 0.227 177.535 177.300 0.013 0.000 1.235 50 P CA -0.020 63.081 63.100 0.002 0.000 0.772 50 P CB 2.017 33.709 31.700 -0.012 0.000 0.871 51 G N 3.505 112.325 108.800 0.033 0.000 2.788 51 G HA2 0.203 4.163 3.960 -0.000 0.000 0.327 51 G HA3 0.203 4.163 3.960 -0.000 0.000 0.327 51 G C 0.813 175.726 174.900 0.022 0.000 1.249 51 G CA -0.565 44.575 45.100 0.066 0.000 1.063 51 G HN 0.590 nan 8.290 nan 0.000 0.497 52 I N 1.786 122.266 120.570 -0.149 0.000 2.399 52 I HA -0.182 3.988 4.170 -0.000 0.000 0.254 52 I C 1.577 177.527 176.117 -0.278 0.000 1.146 52 I CA 1.299 62.431 61.300 -0.281 0.000 1.412 52 I CB 0.139 37.845 38.000 -0.490 0.000 1.076 52 I HN 0.522 nan 8.210 nan 0.000 0.432 53 F N 0.041 120.023 119.950 0.053 0.000 2.661 53 F HA 0.039 4.566 4.527 -0.000 0.000 0.298 53 F C 1.944 177.791 175.800 0.077 0.000 1.137 53 F CA 0.594 58.624 58.000 0.051 0.000 1.454 53 F CB -0.235 38.783 39.000 0.029 0.000 1.103 53 F HN 0.005 nan 8.300 nan 0.000 0.577 54 I N -0.965 119.755 120.570 0.250 0.000 3.194 54 I HA -0.057 4.113 4.170 -0.000 0.000 0.271 54 I C 2.116 178.448 176.117 0.359 0.000 1.150 54 I CA 1.300 62.757 61.300 0.261 0.000 1.440 54 I CB -0.167 37.945 38.000 0.186 0.000 1.276 54 I HN 0.088 nan 8.210 nan 0.000 0.457 55 T N -3.062 111.686 114.554 0.323 0.000 3.003 55 T HA 0.344 4.694 4.350 -0.000 0.000 0.261 55 T C 1.509 176.401 174.700 0.319 0.000 1.003 55 T CA 0.522 62.897 62.100 0.458 0.000 0.917 55 T CB 0.998 70.171 68.868 0.508 0.000 1.084 55 T HN 0.442 nan 8.240 nan 0.000 0.522 56 G N 1.473 110.366 108.800 0.156 0.000 2.179 56 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 56 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 56 G C -0.175 174.759 174.900 0.057 0.000 0.977 56 G CA 0.156 45.300 45.100 0.074 0.000 0.641 56 G HN 0.669 nan 8.290 nan 0.000 0.533 57 E N 1.467 121.717 120.200 0.083 0.000 2.373 57 E HA 0.461 4.811 4.350 -0.000 0.000 0.267 57 E C 0.843 177.430 176.600 -0.022 0.000 1.032 57 E CA 0.647 57.066 56.400 0.031 0.000 0.889 57 E CB 0.648 30.355 29.700 0.013 0.000 0.984 57 E HN 0.458 nan 8.360 nan 0.000 0.425 58 T N -0.166 114.369 114.554 -0.031 0.000 2.940 58 T HA 0.224 4.574 4.350 -0.000 0.000 0.288 58 T C 0.678 175.356 174.700 -0.037 0.000 1.033 58 T CA -0.929 61.143 62.100 -0.046 0.000 1.033 58 T CB 1.207 70.047 68.868 -0.047 0.000 1.079 58 T HN 0.313 nan 8.240 nan 0.000 0.496 59 L N 1.836 123.039 121.223 -0.033 0.000 2.046 59 L HA 0.146 4.486 4.340 -0.000 0.000 0.208 59 L C 2.718 179.570 176.870 -0.030 0.000 1.077 59 L CA 2.439 57.264 54.840 -0.025 0.000 0.747 59 L CB -1.433 40.617 42.059 -0.017 0.000 0.896 59 L HN 0.947 nan 8.230 nan 0.000 0.432 60 A N -0.548 122.254 122.820 -0.031 0.000 1.883 60 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 60 A C 2.341 179.898 177.584 -0.045 0.000 1.186 60 A CA 1.689 53.706 52.037 -0.033 0.000 0.624 60 A CB -1.591 17.391 19.000 -0.029 0.000 0.822 60 A HN 0.525 nan 8.150 nan 0.000 0.444 61 G N -1.424 107.348 108.800 -0.046 0.000 2.408 61 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.217 61 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.217 61 G C 1.552 176.402 174.900 -0.083 0.000 1.150 61 G CA 1.582 46.648 45.100 -0.058 0.000 0.776 61 G HN 0.435 nan 8.290 nan 0.000 0.542 62 T N 1.464 115.977 114.554 -0.069 0.000 2.746 62 T HA -0.032 4.317 4.350 -0.000 0.000 0.267 62 T C 2.426 177.073 174.700 -0.089 0.000 1.039 62 T CA 0.863 62.916 62.100 -0.078 0.000 1.142 62 T CB -0.190 68.651 68.868 -0.044 0.000 0.866 62 T HN 0.146 nan 8.240 nan 0.000 0.444 63 L N 0.664 121.847 121.223 -0.066 0.000 2.017 63 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 63 L C 2.834 179.650 176.870 -0.090 0.000 1.073 63 L CA 1.471 56.275 54.840 -0.059 0.000 0.745 63 L CB -0.501 41.536 42.059 -0.037 0.000 0.894 63 L HN 0.326 nan 8.230 nan 0.000 0.432 64 E N -0.285 119.855 120.200 -0.100 0.000 2.077 64 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 64 E C 1.985 178.467 176.600 -0.196 0.000 0.989 64 E CA 1.826 58.156 56.400 -0.117 0.000 0.800 64 E CB 0.107 29.749 29.700 -0.097 0.000 0.746 64 E HN 0.414 nan 8.360 nan 0.000 0.452 65 T N 1.247 115.641 114.554 -0.267 0.000 2.777 65 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 65 T C 1.918 176.196 174.700 -0.703 0.000 1.040 65 T CA 1.179 62.965 62.100 -0.522 0.000 1.141 65 T CB -0.161 68.393 68.868 -0.523 0.000 0.868 65 T HN 0.186 nan 8.240 nan 0.000 0.444 66 I N 1.050 121.399 120.570 -0.370 0.000 2.264 66 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 66 I C 2.593 178.648 176.117 -0.104 0.000 1.111 66 I CA 1.399 62.604 61.300 -0.159 0.000 1.382 66 I CB -0.414 37.568 38.000 -0.030 0.000 1.060 66 I HN 0.354 nan 8.210 nan 0.000 0.418 67 E N 0.767 120.891 120.200 -0.126 0.000 2.077 67 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 67 E C 2.341 178.893 176.600 -0.080 0.000 0.989 67 E CA 1.131 57.481 56.400 -0.083 0.000 0.800 67 E CB -0.110 29.543 29.700 -0.079 0.000 0.746 67 E HN 0.485 nan 8.360 nan 0.000 0.452 68 L N 0.066 121.199 121.223 -0.150 0.000 2.046 68 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 68 L C 2.344 179.238 176.870 0.040 0.000 1.077 68 L CA 0.821 55.599 54.840 -0.102 0.000 0.747 68 L CB -0.388 41.559 42.059 -0.187 0.000 0.896 68 L HN 0.106 nan 8.230 nan 0.000 0.432 69 F N 0.502 120.423 119.950 -0.050 0.000 2.102 69 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 69 F C 2.580 178.339 175.800 -0.068 0.000 1.105 69 F CA 0.950 58.913 58.000 -0.062 0.000 1.239 69 F CB -1.743 37.214 39.000 -0.073 0.000 0.991 69 F HN 0.016 nan 8.300 nan 0.000 0.474 70 G N -0.350 108.532 108.800 0.137 0.000 2.529 70 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 70 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 70 G C 1.612 176.510 174.900 -0.002 0.000 1.177 70 G CA 0.801 45.920 45.100 0.032 0.000 0.773 70 G HN 0.247 nan 8.290 nan 0.000 0.573 71 Q N 0.369 120.167 119.800 -0.003 0.000 2.119 71 Q HA 0.059 4.399 4.340 -0.000 0.000 0.201 71 Q C 2.896 178.893 176.000 -0.005 0.000 0.972 71 Q CA 1.313 57.106 55.803 -0.017 0.000 0.847 71 Q CB -0.706 28.020 28.738 -0.020 0.000 0.903 71 Q HN 0.482 nan 8.270 nan 0.000 0.433 72 A N 1.113 123.946 122.820 0.021 0.000 2.067 72 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 72 A C 1.884 179.463 177.584 -0.009 0.000 1.158 72 A CA 0.995 53.043 52.037 0.018 0.000 0.661 72 A CB -0.543 18.488 19.000 0.052 0.000 0.801 72 A HN 0.486 nan 8.150 nan 0.000 0.452 73 I N -3.467 117.092 120.570 -0.019 0.000 3.956 73 I HA 0.353 4.523 4.170 -0.000 0.000 0.333 73 I C -0.038 176.051 176.117 -0.045 0.000 1.302 73 I CA -0.451 60.821 61.300 -0.046 0.000 1.122 73 I CB -0.071 37.885 38.000 -0.074 0.000 1.013 73 I HN -0.029 nan 8.210 nan 0.000 0.405 74 I N 3.459 124.007 120.570 -0.037 0.000 2.683 74 I HA 0.124 4.294 4.170 -0.000 0.000 0.286 74 I C 1.505 177.602 176.117 -0.033 0.000 1.175 74 I CA 1.452 62.728 61.300 -0.039 0.000 1.429 74 I CB 0.456 38.432 38.000 -0.039 0.000 1.371 74 I HN 0.576 nan 8.210 nan 0.000 0.569 75 G N 5.214 113.995 108.800 -0.031 0.000 2.213 75 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.236 75 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.236 75 G C 0.150 175.035 174.900 -0.024 0.000 0.991 75 G CA -0.471 44.615 45.100 -0.024 0.000 0.629 75 G HN 0.451 nan 8.290 nan 0.000 0.517 76 L N 0.659 121.861 121.223 -0.034 0.000 2.421 76 L HA 0.435 4.775 4.340 -0.000 0.000 0.263 76 L C 0.586 177.437 176.870 -0.033 0.000 1.122 76 L CA -1.000 53.819 54.840 -0.035 0.000 0.804 76 L CB 0.776 42.803 42.059 -0.053 0.000 1.150 76 L HN 0.159 nan 8.230 nan 0.000 0.457 77 N N 1.822 120.513 118.700 -0.016 0.000 2.444 77 N HA 0.160 4.900 4.740 -0.000 0.000 0.271 77 N C -1.994 173.495 175.510 -0.035 0.000 1.069 77 N CA -1.723 51.333 53.050 0.010 0.000 0.965 77 N CB 1.818 40.344 38.487 0.066 0.000 1.092 77 N HN 0.228 nan 8.380 nan 0.000 0.476 78 P HA -0.045 nan 4.420 nan 0.000 0.221 78 P C 0.736 177.846 177.300 -0.316 0.000 1.145 78 P CA 1.048 64.004 63.100 -0.239 0.000 0.795 78 P CB 0.038 31.546 31.700 -0.319 0.000 0.775 79 F N -1.256 118.622 119.950 -0.121 0.000 2.502 79 F HA -0.023 4.504 4.527 -0.000 0.000 0.298 79 F C 1.403 177.135 175.800 -0.114 0.000 1.111 79 F CA 0.742 58.668 58.000 -0.122 0.000 1.445 79 F CB -0.776 38.177 39.000 -0.077 0.000 1.081 79 F HN -0.117 nan 8.300 nan 0.000 0.558 80 N N 1.320 120.046 118.700 0.043 0.000 3.254 80 N HA -0.029 4.711 4.740 -0.000 0.000 0.308 80 N C 1.346 176.812 175.510 -0.074 0.000 1.281 80 N CA 0.111 53.161 53.050 -0.000 0.000 1.212 80 N CB -0.461 38.022 38.487 -0.006 0.000 1.478 80 N HN 0.159 nan 8.380 nan 0.000 0.548 81 I N 0.566 121.073 120.570 -0.105 0.000 2.567 81 I HA -0.144 4.026 4.170 -0.000 0.000 0.257 81 I C 1.804 177.798 176.117 -0.206 0.000 1.184 81 I CA 1.264 62.458 61.300 -0.176 0.000 1.451 81 I CB 0.147 38.024 38.000 -0.205 0.000 1.089 81 I HN 0.282 nan 8.210 nan 0.000 0.441 82 E N 0.526 120.657 120.200 -0.114 0.000 2.031 82 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 82 E C 2.152 178.712 176.600 -0.066 0.000 0.994 82 E CA 1.340 57.694 56.400 -0.077 0.000 0.800 82 E CB -0.313 29.404 29.700 0.028 0.000 0.752 82 E HN 0.531 nan 8.360 nan 0.000 0.447 83 K N 0.795 121.161 120.400 -0.057 0.000 2.103 83 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 83 K C 2.264 178.805 176.600 -0.098 0.000 1.052 83 K CA 0.589 56.842 56.287 -0.056 0.000 0.945 83 K CB -0.069 32.405 32.500 -0.043 0.000 0.722 83 K HN 0.009 nan 8.250 nan 0.000 0.443 84 I N 0.654 121.138 120.570 -0.144 0.000 2.208 84 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 84 I C 2.299 178.224 176.117 -0.320 0.000 1.097 84 I CA 1.205 62.367 61.300 -0.230 0.000 1.363 84 I CB -0.364 37.475 38.000 -0.268 0.000 1.051 84 I HN 0.338 nan 8.210 nan 0.000 0.413 85 H N 0.052 118.966 119.070 -0.260 0.000 2.428 85 H HA -0.134 4.422 4.556 -0.000 0.000 0.296 85 H C 2.086 177.314 175.328 -0.166 0.000 1.062 85 H CA 1.313 57.217 56.048 -0.241 0.000 1.350 85 H CB 0.087 29.693 29.762 -0.261 0.000 1.403 85 H HN 0.459 nan 8.280 nan 0.000 0.533 86 E N 0.823 121.008 120.200 -0.026 0.000 2.051 86 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 86 E C 2.263 178.834 176.600 -0.048 0.000 0.991 86 E CA 1.143 57.533 56.400 -0.016 0.000 0.799 86 E CB 0.199 29.891 29.700 -0.013 0.000 0.748 86 E HN 0.086 nan 8.360 nan 0.000 0.449 87 V N 1.262 121.122 119.914 -0.091 0.000 2.261 87 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 87 V C 2.539 178.561 176.094 -0.121 0.000 1.047 87 V CA 2.153 64.400 62.300 -0.089 0.000 1.015 87 V CB -0.480 31.280 31.823 -0.104 0.000 0.642 87 V HN 0.391 nan 8.190 nan 0.000 0.446 88 M N -0.382 119.029 119.600 -0.315 0.000 2.117 88 M HA -0.198 4.282 4.480 -0.000 0.000 0.262 88 M C 1.982 178.193 176.300 -0.149 0.000 1.065 88 M CA 1.884 56.838 55.300 -0.575 0.000 1.114 88 M CB -0.761 31.114 32.600 -1.208 0.000 1.361 88 M HN 0.317 nan 8.290 nan 0.000 0.408 89 D N 0.550 120.903 120.400 -0.079 0.000 2.178 89 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 89 D C 1.776 178.116 176.300 0.066 0.000 0.980 89 D CA 1.194 55.216 54.000 0.036 0.000 0.842 89 D CB -0.202 40.628 40.800 0.051 0.000 0.948 89 D HN 0.356 nan 8.370 nan 0.000 0.472 90 K N -0.126 120.302 120.400 0.046 0.000 2.366 90 K HA 0.012 4.332 4.320 -0.000 0.000 0.198 90 K C 1.633 178.283 176.600 0.083 0.000 1.044 90 K CA 0.193 56.513 56.287 0.055 0.000 0.973 90 K CB 0.456 32.976 32.500 0.034 0.000 0.767 90 K HN 0.097 nan 8.250 nan 0.000 0.475 91 I N -0.286 120.364 120.570 0.133 0.000 2.429 91 I HA -0.035 4.135 4.170 -0.000 0.000 0.247 91 I C 1.041 177.263 176.117 0.175 0.000 1.099 91 I CA 0.776 62.184 61.300 0.180 0.000 1.422 91 I CB -0.208 37.990 38.000 0.330 0.000 1.112 91 I HN -0.152 nan 8.210 nan 0.000 0.430 92 S N -0.160 115.686 115.700 0.243 0.000 2.557 92 S HA 0.653 5.123 4.470 -0.000 0.000 0.291 92 S C 0.627 175.336 174.600 0.182 0.000 1.116 92 S CA -0.175 58.140 58.200 0.192 0.000 0.992 92 S CB 1.848 65.174 63.200 0.211 0.000 1.028 92 S HN 0.211 nan 8.310 nan 0.000 0.484 93 A N 3.535 126.452 122.820 0.161 0.000 2.119 93 A HA 0.385 4.705 4.320 -0.000 0.000 0.216 93 A C 0.205 177.960 177.584 0.285 0.000 1.152 93 A CA 0.566 52.708 52.037 0.175 0.000 0.708 93 A CB -0.222 18.856 19.000 0.131 0.000 0.805 93 A HN 0.974 nan 8.150 nan 0.000 0.460 94 F N -1.795 118.207 119.950 0.087 0.000 2.881 94 F HA 0.501 5.028 4.527 -0.000 0.000 0.348 94 F C -0.669 175.194 175.800 0.106 0.000 1.240 94 F CA -0.306 57.748 58.000 0.091 0.000 1.130 94 F CB 1.003 40.033 39.000 0.050 0.000 1.417 94 F HN 0.153 nan 8.300 nan 0.000 0.585 95 A N 7.392 129.949 122.820 -0.438 0.000 3.024 95 A HA 0.369 4.688 4.320 -0.000 0.000 0.251 95 A C -2.535 174.912 177.584 -0.229 0.000 1.267 95 A CA -0.502 51.340 52.037 -0.326 0.000 1.050 95 A CB -0.168 18.804 19.000 -0.046 0.000 1.400 95 A HN 0.380 nan 8.150 nan 0.000 0.756 96 P HA -0.198 nan 4.420 nan 0.000 0.218 96 P C 1.574 178.846 177.300 -0.046 0.000 1.148 96 P CA 1.964 64.978 63.100 -0.144 0.000 0.822 96 P CB 0.241 31.868 31.700 -0.121 0.000 0.784 97 A N 0.646 123.426 122.820 -0.066 0.000 1.873 97 A HA -0.013 4.307 4.320 -0.000 0.000 0.215 97 A C 2.548 180.149 177.584 0.029 0.000 1.186 97 A CA 2.142 54.171 52.037 -0.015 0.000 0.616 97 A CB -1.522 17.464 19.000 -0.024 0.000 0.823 97 A HN 0.237 nan 8.150 nan 0.000 0.442 98 A N -0.056 122.793 122.820 0.049 0.000 1.873 98 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 98 A C 2.109 179.856 177.584 0.273 0.000 1.186 98 A CA 1.758 53.879 52.037 0.139 0.000 0.616 98 A CB -0.440 18.602 19.000 0.071 0.000 0.823 98 A HN 0.536 nan 8.150 nan 0.000 0.442 99 K N -0.204 120.350 120.400 0.256 0.000 2.097 99 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 99 K C 2.267 178.888 176.600 0.036 0.000 1.049 99 K CA 1.095 57.416 56.287 0.057 0.000 0.933 99 K CB -0.328 32.183 32.500 0.019 0.000 0.717 99 K HN 0.434 nan 8.250 nan 0.000 0.442 100 A N 1.677 124.543 122.820 0.075 0.000 1.933 100 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 100 A C 2.394 180.019 177.584 0.069 0.000 1.175 100 A CA 1.743 53.827 52.037 0.079 0.000 0.628 100 A CB -0.644 18.389 19.000 0.055 0.000 0.814 100 A HN 0.327 nan 8.150 nan 0.000 0.444 101 A N 0.207 123.067 122.820 0.067 0.000 1.865 101 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 101 A C 2.042 179.658 177.584 0.054 0.000 1.191 101 A CA 1.753 53.830 52.037 0.066 0.000 0.623 101 A CB -0.516 18.527 19.000 0.071 0.000 0.826 101 A HN 0.406 nan 8.150 nan 0.000 0.444 102 I N 0.434 121.027 120.570 0.038 0.000 2.202 102 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 102 I C 2.354 178.443 176.117 -0.046 0.000 1.091 102 I CA 1.835 63.122 61.300 -0.021 0.000 1.368 102 I CB -1.399 36.549 38.000 -0.088 0.000 1.058 102 I HN 0.494 nan 8.210 nan 0.000 0.410 103 D N 1.476 121.854 120.400 -0.037 0.000 2.106 103 D HA -0.220 4.420 4.640 -0.000 0.000 0.191 103 D C 2.287 178.716 176.300 0.215 0.000 0.997 103 D CA 1.625 55.678 54.000 0.090 0.000 0.834 103 D CB -0.059 40.883 40.800 0.237 0.000 0.956 103 D HN 0.330 nan 8.370 nan 0.000 0.448 104 I N 1.166 121.834 120.570 0.163 0.000 2.208 104 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 104 I C 2.773 178.964 176.117 0.123 0.000 1.097 104 I CA 1.226 62.620 61.300 0.156 0.000 1.363 104 I CB -0.332 37.726 38.000 0.097 0.000 1.051 104 I HN 0.031 nan 8.210 nan 0.000 0.413 105 A N -0.212 122.647 122.820 0.064 0.000 1.933 105 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 105 A C 2.435 179.992 177.584 -0.044 0.000 1.175 105 A CA 1.786 53.830 52.037 0.011 0.000 0.628 105 A CB -1.155 17.836 19.000 -0.015 0.000 0.814 105 A HN 0.551 nan 8.150 nan 0.000 0.444 106 C N -2.309 116.949 119.300 -0.070 0.000 2.446 106 C HA -0.075 4.385 4.460 -0.000 0.000 0.277 106 C C 2.465 177.296 174.990 -0.265 0.000 1.275 106 C CA 0.867 59.764 59.018 -0.201 0.000 1.727 106 C CB -1.649 25.934 27.740 -0.261 0.000 2.010 106 C HN 0.712 nan 8.230 nan 0.000 0.486 107 Y N 0.891 121.124 120.300 -0.111 0.000 2.293 107 Y HA -0.156 4.393 4.550 -0.000 0.000 0.291 107 Y C 2.279 178.104 175.900 -0.125 0.000 1.137 107 Y CA 1.892 59.927 58.100 -0.108 0.000 1.202 107 Y CB -0.385 38.051 38.460 -0.039 0.000 0.990 107 Y HN 0.329 nan 8.280 nan 0.000 0.537 108 D N 0.169 120.592 120.400 0.039 0.000 2.097 108 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 108 D C 2.009 178.270 176.300 -0.065 0.000 0.989 108 D CA 1.288 55.286 54.000 -0.004 0.000 0.827 108 D CB -0.271 40.551 40.800 0.037 0.000 0.966 108 D HN 0.280 nan 8.370 nan 0.000 0.456 109 L N -0.322 120.825 121.223 -0.126 0.000 2.083 109 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 109 L C 2.711 179.420 176.870 -0.269 0.000 1.083 109 L CA 0.761 55.494 54.840 -0.178 0.000 0.752 109 L CB -0.324 41.607 42.059 -0.212 0.000 0.899 109 L HN 0.161 nan 8.230 nan 0.000 0.433 110 M N -0.821 118.526 119.600 -0.422 0.000 2.117 110 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 110 M C 2.312 178.550 176.300 -0.104 0.000 1.065 110 M CA 1.936 56.867 55.300 -0.614 0.000 1.114 110 M CB -0.843 31.377 32.600 -0.633 0.000 1.361 110 M HN 0.350 nan 8.290 nan 0.000 0.408 111 G N -0.240 108.525 108.800 -0.057 0.000 2.418 111 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 111 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 111 G C 1.392 176.297 174.900 0.008 0.000 1.158 111 G CA 0.470 45.568 45.100 -0.004 0.000 0.771 111 G HN 0.497 nan 8.290 nan 0.000 0.545 112 Q N -0.186 119.609 119.800 -0.009 0.000 2.079 112 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 112 Q C 2.476 178.498 176.000 0.037 0.000 0.974 112 Q CA 1.390 57.199 55.803 0.009 0.000 0.840 112 Q CB -0.132 28.604 28.738 -0.003 0.000 0.898 112 Q HN 0.329 nan 8.270 nan 0.000 0.430 113 K N 1.152 121.588 120.400 0.061 0.000 2.057 113 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 113 K C 1.677 178.367 176.600 0.150 0.000 1.050 113 K CA 1.399 57.765 56.287 0.131 0.000 0.935 113 K CB -0.313 32.338 32.500 0.251 0.000 0.715 113 K HN 0.166 nan 8.250 nan 0.000 0.439 114 A N 0.093 123.026 122.820 0.188 0.000 2.169 114 A HA 0.024 4.344 4.320 -0.000 0.000 0.212 114 A C -0.081 177.542 177.584 0.065 0.000 1.153 114 A CA 0.615 52.731 52.037 0.132 0.000 0.756 114 A CB -0.305 18.799 19.000 0.173 0.000 0.813 114 A HN 0.488 nan 8.150 nan 0.000 0.471 115 Q N -1.553 118.278 119.800 0.052 0.000 2.460 115 Q HA -0.160 4.180 4.340 -0.000 0.000 0.311 115 Q C -1.266 174.740 176.000 0.011 0.000 1.396 115 Q CA 0.677 56.496 55.803 0.028 0.000 0.838 115 Q CB -1.690 27.063 28.738 0.025 0.000 1.140 115 Q HN 0.650 nan 8.270 nan 0.000 0.415 116 L N -1.078 120.143 121.223 -0.002 0.000 2.466 116 L HA 0.588 4.928 4.340 -0.000 0.000 0.258 116 L C -2.435 174.380 176.870 -0.092 0.000 0.973 116 L CA -2.346 52.467 54.840 -0.045 0.000 0.826 116 L CB 2.191 44.228 42.059 -0.038 0.000 1.372 116 L HN -0.151 nan 8.230 nan 0.000 0.409 117 P HA 0.031 nan 4.420 nan 0.000 0.268 117 P C 0.389 177.534 177.300 -0.259 0.000 1.205 117 P CA -0.332 62.631 63.100 -0.228 0.000 0.771 117 P CB 0.713 32.127 31.700 -0.475 0.000 0.858 118 L N 4.651 125.754 121.223 -0.200 0.000 2.079 118 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 118 L C 1.991 178.908 176.870 0.078 0.000 1.081 118 L CA 1.925 56.696 54.840 -0.115 0.000 0.752 118 L CB -1.628 40.247 42.059 -0.307 0.000 0.896 118 L HN 0.463 nan 8.230 nan 0.000 0.433 119 Y N -1.851 118.676 120.300 0.378 0.000 2.403 119 Y HA -0.134 4.416 4.550 -0.000 0.000 0.291 119 Y C 2.118 178.109 175.900 0.152 0.000 1.143 119 Y CA 1.035 59.286 58.100 0.252 0.000 1.257 119 Y CB -1.170 37.407 38.460 0.196 0.000 0.984 119 Y HN 0.248 nan 8.280 nan 0.000 0.550 120 Q N 0.826 120.484 119.800 -0.236 0.000 2.172 120 Q HA 0.027 4.367 4.340 -0.000 0.000 0.200 120 Q C 2.219 178.244 176.000 0.041 0.000 0.964 120 Q CA 1.163 56.921 55.803 -0.074 0.000 0.855 120 Q CB -0.186 28.428 28.738 -0.208 0.000 0.918 120 Q HN 0.621 nan 8.270 nan 0.000 0.444 121 L N 0.029 121.279 121.223 0.044 0.000 2.478 121 L HA 0.002 4.342 4.340 -0.000 0.000 0.223 121 L C 1.657 178.607 176.870 0.134 0.000 1.140 121 L CA 0.349 55.251 54.840 0.103 0.000 0.842 121 L CB -0.018 42.121 42.059 0.134 0.000 0.953 121 L HN 0.106 nan 8.230 nan 0.000 0.452 122 L N -1.220 120.082 121.223 0.132 0.000 2.667 122 L HA 0.315 4.655 4.340 -0.000 0.000 0.232 122 L C 1.308 178.244 176.870 0.110 0.000 1.138 122 L CA 0.538 55.445 54.840 0.113 0.000 0.921 122 L CB 0.322 42.431 42.059 0.083 0.000 1.180 122 L HN 0.349 nan 8.230 nan 0.000 0.487 123 G N -1.325 107.554 108.800 0.132 0.000 3.110 123 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.205 123 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.205 123 G C 0.941 175.950 174.900 0.182 0.000 1.019 123 G CA -0.152 45.026 45.100 0.131 0.000 0.826 123 G HN 0.265 nan 8.290 nan 0.000 0.481 124 G N -0.231 108.713 108.800 0.238 0.000 2.233 124 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.270 124 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.270 124 G C 0.889 175.937 174.900 0.246 0.000 1.011 124 G CA 1.357 46.633 45.100 0.293 0.000 0.762 124 G HN 1.379 nan 8.290 nan 0.000 0.511 125 Y N 0.468 120.816 120.300 0.081 0.000 2.274 125 Y HA 0.219 4.769 4.550 -0.000 0.000 0.290 125 Y C 1.305 177.201 175.900 -0.007 0.000 1.145 125 Y CA 1.819 59.938 58.100 0.032 0.000 1.203 125 Y CB 0.402 38.872 38.460 0.017 0.000 0.984 125 Y HN 0.381 nan 8.280 nan 0.000 0.533 126 D N -2.202 118.186 120.400 -0.021 0.000 2.643 126 D HA 0.123 4.763 4.640 -0.000 0.000 0.283 126 D C -0.951 175.112 176.300 -0.396 0.000 1.242 126 D CA -0.286 53.599 54.000 -0.191 0.000 0.863 126 D CB 0.729 41.443 40.800 -0.144 0.000 1.382 126 D HN 0.131 nan 8.370 nan 0.000 0.444 127 N N 0.142 118.540 118.700 -0.503 0.000 2.291 127 N HA 0.100 4.840 4.740 -0.000 0.000 0.244 127 N C -0.594 174.602 175.510 -0.525 0.000 1.216 127 N CA -0.200 52.301 53.050 -0.915 0.000 0.879 127 N CB 0.454 38.522 38.487 -0.700 0.000 1.167 127 N HN 0.547 nan 8.380 nan 0.000 0.515 128 Q N -1.842 117.756 119.800 -0.336 0.000 2.575 128 Q HA 0.644 4.984 4.340 -0.000 0.000 0.290 128 Q C -2.010 173.907 176.000 -0.139 0.000 0.963 128 Q CA -1.117 54.561 55.803 -0.209 0.000 0.783 128 Q CB 1.946 30.594 28.738 -0.151 0.000 1.467 128 Q HN -0.099 nan 8.270 nan 0.000 0.402 129 V N 1.334 121.193 119.914 -0.092 0.000 2.971 129 V HA 0.623 4.743 4.120 -0.000 0.000 0.309 129 V C -1.661 174.422 176.094 -0.019 0.000 1.130 129 V CA -0.811 61.461 62.300 -0.046 0.000 0.964 129 V CB 2.146 33.948 31.823 -0.036 0.000 1.029 129 V HN 0.835 nan 8.190 nan 0.000 0.427 130 I N 4.878 125.448 120.570 -0.000 0.000 2.321 130 I HA 0.425 4.595 4.170 -0.000 0.000 0.291 130 I C 0.230 176.384 176.117 0.063 0.000 0.998 130 I CA -0.116 61.194 61.300 0.018 0.000 1.227 130 I CB 1.829 39.832 38.000 0.006 0.000 1.368 130 I HN 0.715 nan 8.210 nan 0.000 0.466 131 T N 3.873 118.501 114.554 0.124 0.000 2.925 131 T HA 0.350 4.700 4.350 -0.000 0.000 0.285 131 T C -0.415 174.466 174.700 0.301 0.000 1.021 131 T CA -0.726 61.482 62.100 0.179 0.000 1.042 131 T CB 1.182 70.167 68.868 0.194 0.000 1.037 131 T HN 0.687 nan 8.240 nan 0.000 0.481 132 D N 2.116 122.649 120.400 0.223 0.000 2.478 132 D HA 0.472 5.112 4.640 -0.000 0.000 0.269 132 D C -0.260 176.139 176.300 0.166 0.000 1.232 132 D CA -0.579 53.556 54.000 0.225 0.000 1.059 132 D CB 0.509 41.367 40.800 0.098 0.000 1.104 132 D HN 0.589 nan 8.370 nan 0.000 0.566 133 I N -1.516 119.012 120.570 -0.071 0.000 2.686 133 I HA 0.283 4.453 4.170 -0.000 0.000 0.295 133 I C -1.145 174.867 176.117 -0.175 0.000 1.114 133 I CA -0.584 60.555 61.300 -0.269 0.000 1.038 133 I CB 2.114 39.519 38.000 -0.992 0.000 1.238 133 I HN 0.314 nan 8.210 nan 0.000 0.420 134 T N 7.556 122.038 114.554 -0.120 0.000 2.817 134 T HA 0.428 4.778 4.350 -0.000 0.000 0.293 134 T C -0.148 174.496 174.700 -0.093 0.000 0.964 134 T CA -0.237 61.809 62.100 -0.089 0.000 1.085 134 T CB 0.571 69.397 68.868 -0.070 0.000 0.921 134 T HN 0.310 nan 8.240 nan 0.000 0.502 135 L N 3.099 124.275 121.223 -0.079 0.000 2.264 135 L HA 0.448 4.788 4.340 -0.000 0.000 0.289 135 L C 1.248 178.085 176.870 -0.056 0.000 1.044 135 L CA -0.906 53.891 54.840 -0.071 0.000 0.807 135 L CB 0.860 42.881 42.059 -0.064 0.000 1.192 135 L HN 0.735 nan 8.230 nan 0.000 0.425 136 G N 4.488 113.257 108.800 -0.051 0.000 2.340 136 G HA2 0.253 4.213 3.960 -0.000 0.000 0.245 136 G HA3 0.253 4.213 3.960 -0.000 0.000 0.245 136 G C 0.254 175.130 174.900 -0.041 0.000 1.294 136 G CA -0.527 44.546 45.100 -0.045 0.000 0.896 136 G HN 0.700 nan 8.290 nan 0.000 0.522 137 I N -0.082 120.463 120.570 -0.041 0.000 2.710 137 I HA 0.542 4.711 4.170 -0.000 0.000 0.286 137 I C -0.022 176.076 176.117 -0.032 0.000 1.181 137 I CA -0.254 61.024 61.300 -0.036 0.000 1.430 137 I CB 0.942 38.920 38.000 -0.036 0.000 1.367 137 I HN 0.456 nan 8.210 nan 0.000 0.577 138 D N 2.864 123.247 120.400 -0.029 0.000 3.010 138 D HA 0.162 4.802 4.640 -0.000 0.000 0.353 138 D C -1.324 174.962 176.300 -0.024 0.000 1.415 138 D CA -0.580 53.405 54.000 -0.025 0.000 0.864 138 D CB 0.946 41.730 40.800 -0.026 0.000 1.445 138 D HN 0.700 nan 8.370 nan 0.000 0.516 139 E N 0.761 120.948 120.200 -0.022 0.000 2.529 139 E HA 0.048 4.398 4.350 -0.000 0.000 0.259 139 E C -1.722 174.862 176.600 -0.027 0.000 0.966 139 E CA -0.682 55.705 56.400 -0.021 0.000 0.937 139 E CB 0.594 30.282 29.700 -0.019 0.000 0.923 139 E HN 0.188 nan 8.360 nan 0.000 0.468 140 P HA -0.226 nan 4.420 nan 0.000 0.218 140 P C 0.319 177.592 177.300 -0.044 0.000 1.152 140 P CA 1.483 64.559 63.100 -0.040 0.000 0.857 140 P CB 0.226 31.901 31.700 -0.040 0.000 0.787 141 N N -1.716 116.962 118.700 -0.036 0.000 2.300 141 N HA -0.061 4.679 4.740 -0.000 0.000 0.179 141 N C 1.526 177.016 175.510 -0.033 0.000 1.016 141 N CA 0.557 53.587 53.050 -0.035 0.000 0.876 141 N CB -0.947 37.524 38.487 -0.028 0.000 0.979 141 N HN -0.022 nan 8.380 nan 0.000 0.432 142 V N 2.257 122.154 119.914 -0.030 0.000 2.221 142 V HA -0.255 3.865 4.120 -0.000 0.000 0.242 142 V C 2.252 178.327 176.094 -0.033 0.000 1.041 142 V CA 1.957 64.240 62.300 -0.028 0.000 0.995 142 V CB -0.752 31.056 31.823 -0.025 0.000 0.635 142 V HN 0.414 nan 8.190 nan 0.000 0.448 143 M N 0.634 120.213 119.600 -0.036 0.000 2.346 143 M HA -0.058 4.422 4.480 -0.000 0.000 0.263 143 M C 1.994 178.267 176.300 -0.045 0.000 1.064 143 M CA 2.249 57.525 55.300 -0.040 0.000 1.083 143 M CB -0.803 31.772 32.600 -0.042 0.000 1.399 143 M HN 0.221 nan 8.290 nan 0.000 0.435 144 A N 0.719 123.511 122.820 -0.047 0.000 1.969 144 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 144 A C 2.228 179.785 177.584 -0.045 0.000 1.169 144 A CA 1.738 53.742 52.037 -0.054 0.000 0.635 144 A CB -0.735 18.229 19.000 -0.060 0.000 0.810 144 A HN 0.741 nan 8.150 nan 0.000 0.445 145 Q N -0.379 119.398 119.800 -0.038 0.000 2.049 145 Q HA -0.166 4.174 4.340 -0.000 0.000 0.198 145 Q C 1.590 177.573 176.000 -0.029 0.000 0.971 145 Q CA 1.342 57.126 55.803 -0.031 0.000 0.833 145 Q CB -0.072 28.650 28.738 -0.026 0.000 0.896 145 Q HN 0.393 nan 8.270 nan 0.000 0.434 146 K N 0.396 120.777 120.400 -0.032 0.000 2.209 146 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 146 K C 1.906 178.485 176.600 -0.036 0.000 1.048 146 K CA 0.999 57.266 56.287 -0.034 0.000 0.940 146 K CB -0.395 32.081 32.500 -0.040 0.000 0.729 146 K HN 0.314 nan 8.250 nan 0.000 0.451 147 A N 1.217 124.014 122.820 -0.038 0.000 1.845 147 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 147 A C 2.466 180.038 177.584 -0.019 0.000 1.195 147 A CA 1.751 53.767 52.037 -0.036 0.000 0.616 147 A CB -0.818 18.156 19.000 -0.045 0.000 0.832 147 A HN 0.049 nan 8.150 nan 0.000 0.443 148 V N 0.289 120.190 119.914 -0.022 0.000 2.568 148 V HA -0.277 3.843 4.120 -0.000 0.000 0.253 148 V C 2.448 178.542 176.094 -0.000 0.000 1.072 148 V CA 2.353 64.646 62.300 -0.013 0.000 1.084 148 V CB -0.823 30.988 31.823 -0.020 0.000 0.676 148 V HN 0.752 nan 8.190 nan 0.000 0.469 149 E N 0.107 120.305 120.200 -0.004 0.000 2.028 149 E HA -0.196 4.154 4.350 -0.000 0.000 0.190 149 E C 2.284 178.900 176.600 0.025 0.000 0.984 149 E CA 0.901 57.302 56.400 0.003 0.000 0.800 149 E CB 0.044 29.738 29.700 -0.009 0.000 0.758 149 E HN 0.383 nan 8.360 nan 0.000 0.448 150 K N 0.355 120.767 120.400 0.020 0.000 2.097 150 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 150 K C 2.184 178.896 176.600 0.187 0.000 1.049 150 K CA 0.828 57.154 56.287 0.065 0.000 0.933 150 K CB -0.558 31.902 32.500 -0.066 0.000 0.717 150 K HN 0.140 nan 8.250 nan 0.000 0.442 151 V N 1.725 121.705 119.914 0.109 0.000 2.490 151 V HA -0.206 3.914 4.120 -0.000 0.000 0.250 151 V C 2.486 178.624 176.094 0.074 0.000 1.061 151 V CA 1.605 63.969 62.300 0.107 0.000 1.064 151 V CB -0.444 31.410 31.823 0.052 0.000 0.670 151 V HN 0.355 nan 8.190 nan 0.000 0.461 152 K N -0.226 120.205 120.400 0.052 0.000 2.211 152 K HA -0.094 4.226 4.320 -0.000 0.000 0.203 152 K C 1.872 178.483 176.600 0.019 0.000 1.050 152 K CA 0.908 57.209 56.287 0.024 0.000 0.945 152 K CB -0.019 32.489 32.500 0.013 0.000 0.732 152 K HN 0.286 nan 8.250 nan 0.000 0.451 153 L N -0.145 121.115 121.223 0.062 0.000 2.551 153 L HA 0.018 4.358 4.340 -0.000 0.000 0.228 153 L C 1.442 178.252 176.870 -0.099 0.000 1.153 153 L CA 1.803 56.662 54.840 0.032 0.000 0.851 153 L CB -0.480 41.686 42.059 0.179 0.000 0.959 153 L HN 0.644 nan 8.230 nan 0.000 0.451 154 G N -1.314 107.444 108.800 -0.069 0.000 2.184 154 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.206 154 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.206 154 G C 0.149 174.930 174.900 -0.197 0.000 0.995 154 G CA -0.572 44.430 45.100 -0.163 0.000 0.651 154 G HN 0.173 nan 8.290 nan 0.000 0.511 155 F N 2.516 122.453 119.950 -0.021 0.000 2.543 155 F HA 0.387 4.914 4.527 -0.000 0.000 0.375 155 F C 1.502 177.304 175.800 0.003 0.000 1.075 155 F CA 0.367 58.365 58.000 -0.002 0.000 1.225 155 F CB 1.046 40.048 39.000 0.004 0.000 1.099 155 F HN 0.200 nan 8.300 nan 0.000 0.561 156 D N -0.542 119.952 120.400 0.157 0.000 2.379 156 D HA 0.046 4.686 4.640 -0.000 0.000 0.208 156 D C 0.010 176.378 176.300 0.113 0.000 1.065 156 D CA 0.191 54.252 54.000 0.102 0.000 0.848 156 D CB 0.013 40.846 40.800 0.055 0.000 0.949 156 D HN 0.312 nan 8.370 nan 0.000 0.509 157 T N 0.643 115.292 114.554 0.158 0.000 2.928 157 T HA 0.545 4.895 4.350 -0.000 0.000 0.296 157 T C -0.594 174.168 174.700 0.103 0.000 1.000 157 T CA -0.645 61.526 62.100 0.118 0.000 0.989 157 T CB 1.803 70.736 68.868 0.108 0.000 1.005 157 T HN -0.001 nan 8.240 nan 0.000 0.442 158 L N 2.601 123.855 121.223 0.051 0.000 2.365 158 L HA 0.621 4.961 4.340 -0.000 0.000 0.273 158 L C -0.043 176.826 176.870 -0.000 0.000 1.000 158 L CA -0.994 53.848 54.840 0.003 0.000 0.819 158 L CB 2.118 44.169 42.059 -0.013 0.000 1.284 158 L HN 0.395 nan 8.230 nan 0.000 0.418 159 K N 3.686 124.073 120.400 -0.021 0.000 2.185 159 K HA 0.709 5.029 4.320 -0.000 0.000 0.269 159 K C -1.270 175.313 176.600 -0.028 0.000 0.987 159 K CA -0.408 55.868 56.287 -0.018 0.000 0.865 159 K CB 1.173 33.658 32.500 -0.024 0.000 1.090 159 K HN 0.524 nan 8.250 nan 0.000 0.450 160 I N 3.958 124.517 120.570 -0.018 0.000 2.545 160 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 160 I C -0.387 175.716 176.117 -0.024 0.000 1.040 160 I CA -1.204 60.083 61.300 -0.022 0.000 1.068 160 I CB 1.934 39.927 38.000 -0.012 0.000 1.251 160 I HN 0.392 nan 8.210 nan 0.000 0.424 161 K N 5.294 125.671 120.400 -0.038 0.000 2.249 161 K HA 0.563 4.883 4.320 -0.000 0.000 0.280 161 K C -0.314 176.261 176.600 -0.041 0.000 1.033 161 K CA -0.226 56.029 56.287 -0.054 0.000 0.946 161 K CB 1.742 34.204 32.500 -0.064 0.000 1.005 161 K HN 0.541 nan 8.250 nan 0.000 0.469 162 V N -2.711 117.163 119.914 -0.066 0.000 3.165 162 V HA 0.857 4.977 4.120 -0.000 0.000 0.309 162 V C 0.610 176.621 176.094 -0.139 0.000 1.267 162 V CA -0.191 62.094 62.300 -0.024 0.000 1.067 162 V CB 1.388 33.263 31.823 0.087 0.000 1.082 162 V HN 0.827 nan 8.190 nan 0.000 0.451 163 G N 0.298 109.089 108.800 -0.015 0.000 2.144 163 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.218 163 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.218 163 G C 0.516 175.426 174.900 0.018 0.000 0.988 163 G CA 0.811 45.819 45.100 -0.155 0.000 0.659 163 G HN 2.165 nan 8.290 nan 0.000 0.522 164 T N -1.571 113.020 114.554 0.062 0.000 3.244 164 T HA 0.571 4.921 4.350 -0.000 0.000 0.254 164 T C 1.065 175.818 174.700 0.089 0.000 1.024 164 T CA 0.624 62.753 62.100 0.048 0.000 0.920 164 T CB 0.682 69.559 68.868 0.015 0.000 1.042 164 T HN 2.203 nan 8.240 nan 0.000 0.572 165 G N 0.878 109.774 108.800 0.160 0.000 3.400 165 G HA2 0.024 3.984 3.960 -0.000 0.000 0.679 165 G HA3 0.024 3.984 3.960 -0.000 0.000 0.679 165 G C 0.036 175.023 174.900 0.145 0.000 1.239 165 G CA -0.379 44.805 45.100 0.139 0.000 1.049 165 G HN 0.240 nan 8.290 nan 0.000 0.539 166 I N 1.486 122.135 120.570 0.133 0.000 2.185 166 I HA -0.197 3.973 4.170 -0.000 0.000 0.246 166 I C 2.693 178.849 176.117 0.065 0.000 1.088 166 I CA 2.871 64.221 61.300 0.083 0.000 1.347 166 I CB 0.006 38.001 38.000 -0.009 0.000 1.041 166 I HN 0.789 nan 8.210 nan 0.000 0.415 167 E N 1.285 121.516 120.200 0.051 0.000 2.077 167 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 167 E C 2.095 178.719 176.600 0.039 0.000 0.989 167 E CA 1.614 58.038 56.400 0.040 0.000 0.800 167 E CB -1.193 28.525 29.700 0.030 0.000 0.746 167 E HN 0.535 nan 8.360 nan 0.000 0.452 168 A N 2.027 124.874 122.820 0.045 0.000 1.898 168 A HA -0.160 4.159 4.320 -0.000 0.000 0.216 168 A C 1.913 179.519 177.584 0.036 0.000 1.181 168 A CA 1.626 53.683 52.037 0.034 0.000 0.620 168 A CB -0.390 18.630 19.000 0.034 0.000 0.819 168 A HN 0.171 nan 8.150 nan 0.000 0.442 169 D N 0.358 120.799 120.400 0.069 0.000 2.084 169 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 169 D C 1.916 178.246 176.300 0.049 0.000 0.990 169 D CA 1.430 55.478 54.000 0.081 0.000 0.826 169 D CB -0.439 40.460 40.800 0.165 0.000 0.971 169 D HN 0.509 nan 8.370 nan 0.000 0.453 170 I N 1.430 122.036 120.570 0.060 0.000 2.264 170 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 170 I C 2.567 178.654 176.117 -0.050 0.000 1.111 170 I CA 0.971 62.299 61.300 0.047 0.000 1.382 170 I CB -0.267 37.796 38.000 0.105 0.000 1.060 170 I HN -0.077 nan 8.210 nan 0.000 0.418 171 A N 1.097 123.901 122.820 -0.027 0.000 1.858 171 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 171 A C 2.427 179.958 177.584 -0.089 0.000 1.190 171 A CA 1.479 53.484 52.037 -0.053 0.000 0.617 171 A CB -0.595 18.392 19.000 -0.021 0.000 0.827 171 A HN 0.299 nan 8.150 nan 0.000 0.443 172 R N -0.637 119.825 120.500 -0.063 0.000 2.105 172 R HA -0.099 4.241 4.340 -0.000 0.000 0.239 172 R C 2.033 178.267 176.300 -0.110 0.000 1.135 172 R CA 1.506 57.565 56.100 -0.069 0.000 0.967 172 R CB -0.619 29.658 30.300 -0.039 0.000 0.861 172 R HN 0.422 nan 8.270 nan 0.000 0.442 173 V N 1.502 121.335 119.914 -0.135 0.000 2.307 173 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 173 V C 2.460 178.330 176.094 -0.373 0.000 1.045 173 V CA 1.722 63.906 62.300 -0.193 0.000 1.024 173 V CB -0.516 31.221 31.823 -0.143 0.000 0.651 173 V HN 0.325 nan 8.190 nan 0.000 0.449 174 K N 0.570 120.649 120.400 -0.534 0.000 2.032 174 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 174 K C 2.202 178.613 176.600 -0.316 0.000 1.048 174 K CA 1.847 57.754 56.287 -0.634 0.000 0.927 174 K CB -0.396 31.831 32.500 -0.454 0.000 0.712 174 K HN 0.403 nan 8.250 nan 0.000 0.441 175 A N 1.500 124.196 122.820 -0.207 0.000 1.883 175 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 175 A C 2.145 179.645 177.584 -0.141 0.000 1.186 175 A CA 1.789 53.743 52.037 -0.137 0.000 0.624 175 A CB -0.670 18.272 19.000 -0.098 0.000 0.822 175 A HN 0.392 nan 8.150 nan 0.000 0.444 176 I N -1.207 119.275 120.570 -0.146 0.000 2.163 176 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 176 I C 2.807 178.825 176.117 -0.165 0.000 1.085 176 I CA 1.191 62.414 61.300 -0.129 0.000 1.347 176 I CB -0.392 37.544 38.000 -0.106 0.000 1.044 176 I HN 0.212 nan 8.210 nan 0.000 0.408 177 R N 1.159 121.523 120.500 -0.227 0.000 2.070 177 R HA -0.152 4.188 4.340 -0.000 0.000 0.233 177 R C 2.008 178.094 176.300 -0.357 0.000 1.137 177 R CA 1.514 57.414 56.100 -0.333 0.000 0.945 177 R CB -0.711 29.368 30.300 -0.368 0.000 0.845 177 R HN 0.506 nan 8.270 nan 0.000 0.430 178 E N -0.141 119.908 120.200 -0.252 0.000 2.338 178 E HA -0.064 4.286 4.350 -0.000 0.000 0.197 178 E C 1.656 178.178 176.600 -0.130 0.000 1.007 178 E CA 0.797 57.094 56.400 -0.172 0.000 0.849 178 E CB 0.088 29.728 29.700 -0.099 0.000 0.774 178 E HN 0.309 nan 8.360 nan 0.000 0.506 179 A N 0.903 123.645 122.820 -0.130 0.000 1.911 179 A HA -0.040 4.280 4.320 -0.000 0.000 0.212 179 A C 2.325 179.859 177.584 -0.083 0.000 1.189 179 A CA 0.952 52.935 52.037 -0.090 0.000 0.639 179 A CB -0.095 18.858 19.000 -0.079 0.000 0.839 179 A HN 0.204 nan 8.150 nan 0.000 0.449 180 V N -3.931 115.920 119.914 -0.104 0.000 3.644 180 V HA 0.563 4.683 4.120 -0.000 0.000 0.267 180 V C 1.068 177.107 176.094 -0.092 0.000 1.277 180 V CA 0.440 62.694 62.300 -0.077 0.000 1.096 180 V CB -0.991 30.797 31.823 -0.058 0.000 0.828 180 V HN 1.691 nan 8.190 nan 0.000 0.446 181 G N 0.268 108.962 108.800 -0.177 0.000 2.710 181 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.668 181 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.668 181 G C -0.504 174.245 174.900 -0.252 0.000 1.320 181 G CA -0.083 44.896 45.100 -0.202 0.000 0.860 181 G HN 0.242 nan 8.290 nan 0.000 0.538 182 F N 0.361 120.332 119.950 0.035 0.000 2.773 182 F HA 0.258 4.785 4.527 -0.000 0.000 0.304 182 F C 1.953 177.773 175.800 0.033 0.000 1.129 182 F CA 0.723 58.747 58.000 0.040 0.000 1.378 182 F CB 0.408 39.433 39.000 0.042 0.000 1.095 182 F HN 0.404 nan 8.300 nan 0.000 0.565 183 D N -0.248 120.240 120.400 0.147 0.000 2.323 183 D HA 0.017 4.657 4.640 -0.000 0.000 0.209 183 D C 0.557 176.906 176.300 0.082 0.000 0.973 183 D CA 0.742 54.804 54.000 0.104 0.000 0.874 183 D CB 0.377 41.218 40.800 0.070 0.000 0.930 183 D HN -0.047 nan 8.370 nan 0.000 0.521 184 I N 1.644 122.255 120.570 0.068 0.000 2.342 184 I HA 0.150 4.320 4.170 -0.000 0.000 0.291 184 I C 0.477 176.639 176.117 0.074 0.000 1.010 184 I CA -0.696 60.640 61.300 0.059 0.000 1.308 184 I CB 0.972 38.993 38.000 0.034 0.000 1.400 184 I HN -0.199 nan 8.210 nan 0.000 0.488 185 K N 6.750 127.195 120.400 0.075 0.000 2.322 185 K HA 0.510 4.830 4.320 -0.000 0.000 0.283 185 K C -0.798 175.842 176.600 0.068 0.000 1.042 185 K CA -0.397 55.937 56.287 0.078 0.000 0.958 185 K CB 1.059 33.601 32.500 0.070 0.000 0.984 185 K HN 0.432 nan 8.250 nan 0.000 0.473 186 L N 4.527 125.793 121.223 0.072 0.000 2.325 186 L HA 0.447 4.787 4.340 -0.000 0.000 0.281 186 L C -0.067 176.838 176.870 0.060 0.000 1.004 186 L CA -0.883 53.992 54.840 0.058 0.000 0.823 186 L CB 1.361 43.455 42.059 0.059 0.000 1.236 186 L HN 0.593 nan 8.230 nan 0.000 0.415 187 R N 4.035 124.562 120.500 0.045 0.000 2.445 187 R HA 0.813 5.153 4.340 -0.000 0.000 0.308 187 R C -1.446 174.874 176.300 0.034 0.000 0.961 187 R CA -0.812 55.313 56.100 0.043 0.000 0.862 187 R CB 1.529 31.850 30.300 0.034 0.000 1.144 187 R HN 0.476 nan 8.270 nan 0.000 0.447 188 L N 1.651 122.900 121.223 0.044 0.000 2.331 188 L HA 0.451 4.791 4.340 -0.000 0.000 0.275 188 L C -0.460 176.415 176.870 0.008 0.000 1.022 188 L CA -1.023 53.838 54.840 0.036 0.000 0.812 188 L CB 1.777 43.885 42.059 0.080 0.000 1.257 188 L HN 0.655 nan 8.230 nan 0.000 0.435 189 D N 1.151 121.533 120.400 -0.030 0.000 2.462 189 D HA 0.378 5.018 4.640 -0.000 0.000 0.245 189 D C 0.353 176.567 176.300 -0.144 0.000 1.122 189 D CA -0.377 53.582 54.000 -0.068 0.000 0.864 189 D CB 2.195 42.957 40.800 -0.063 0.000 1.098 189 D HN 0.609 nan 8.370 nan 0.000 0.541 190 A N 3.759 126.441 122.820 -0.231 0.000 2.206 190 A HA -0.036 4.284 4.320 -0.000 0.000 0.211 190 A C 0.937 178.272 177.584 -0.415 0.000 1.158 190 A CA 0.012 51.747 52.037 -0.504 0.000 0.761 190 A CB -0.343 18.116 19.000 -0.902 0.000 0.801 190 A HN 0.743 nan 8.150 nan 0.000 0.473 191 N N 0.288 118.848 118.700 -0.234 0.000 2.699 191 N HA -0.238 4.502 4.740 -0.000 0.000 0.256 191 N C -0.431 174.977 175.510 -0.169 0.000 0.993 191 N CA 1.313 54.265 53.050 -0.164 0.000 0.759 191 N CB -1.481 36.922 38.487 -0.141 0.000 0.906 191 N HN 0.796 nan 8.380 nan 0.000 0.541 192 Q N -3.943 115.759 119.800 -0.164 0.000 2.481 192 Q HA -0.308 4.032 4.340 -0.000 0.000 0.272 192 Q C 1.011 176.916 176.000 -0.159 0.000 1.157 192 Q CA 0.975 56.710 55.803 -0.114 0.000 0.935 192 Q CB -1.690 27.022 28.738 -0.042 0.000 1.338 192 Q HN 0.687 nan 8.270 nan 0.000 0.494 193 A N -0.710 121.900 122.820 -0.350 0.000 2.067 193 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 193 A C 0.366 177.839 177.584 -0.185 0.000 1.156 193 A CA 0.593 52.406 52.037 -0.374 0.000 0.683 193 A CB 0.196 18.819 19.000 -0.628 0.000 0.808 193 A HN 0.454 nan 8.150 nan 0.000 0.455 194 W N 0.014 121.331 121.300 0.029 0.000 2.647 194 W HA 0.491 5.151 4.660 0.000 0.000 0.353 194 W C 0.279 176.820 176.519 0.036 0.000 1.080 194 W CA -0.557 56.807 57.345 0.032 0.000 1.208 194 W CB 0.103 29.585 29.460 0.036 0.000 1.396 194 W HN 0.125 nan 8.180 nan 0.000 0.573 195 T N -1.605 113.119 114.554 0.284 0.000 2.828 195 T HA 0.193 4.543 4.350 -0.000 0.000 0.290 195 T C -1.752 173.064 174.700 0.193 0.000 1.019 195 T CA -1.223 60.979 62.100 0.170 0.000 1.031 195 T CB 1.555 70.487 68.868 0.107 0.000 1.001 195 T HN 0.002 nan 8.240 nan 0.000 0.531 196 P HA -0.113 nan 4.420 nan 0.000 0.216 196 P C 1.540 178.985 177.300 0.240 0.000 1.153 196 P CA 1.230 64.465 63.100 0.225 0.000 0.858 196 P CB 0.083 31.900 31.700 0.195 0.000 0.789 197 K N -0.432 120.060 120.400 0.153 0.000 2.026 197 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 197 K C 1.554 178.182 176.600 0.046 0.000 1.048 197 K CA 1.767 58.131 56.287 0.127 0.000 0.929 197 K CB -0.471 32.061 32.500 0.053 0.000 0.713 197 K HN -0.048 nan 8.250 nan 0.000 0.439 198 D N 0.247 120.657 120.400 0.017 0.000 2.219 198 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 198 D C 1.676 177.782 176.300 -0.323 0.000 0.970 198 D CA 1.088 55.017 54.000 -0.119 0.000 0.851 198 D CB -0.083 40.678 40.800 -0.065 0.000 0.943 198 D HN 0.370 nan 8.370 nan 0.000 0.488 199 A N 0.456 123.219 122.820 -0.095 0.000 1.873 199 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 199 A C 2.486 179.959 177.584 -0.184 0.000 1.186 199 A CA 1.100 53.081 52.037 -0.094 0.000 0.616 199 A CB -0.751 18.458 19.000 0.347 0.000 0.823 199 A HN 0.132 nan 8.150 nan 0.000 0.442 200 V N 0.424 120.300 119.914 -0.063 0.000 2.332 200 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 200 V C 2.468 178.484 176.094 -0.131 0.000 1.055 200 V CA 2.458 64.712 62.300 -0.078 0.000 1.038 200 V CB -0.729 31.072 31.823 -0.036 0.000 0.651 200 V HN 0.562 nan 8.190 nan 0.000 0.450 201 K N 0.200 120.505 120.400 -0.158 0.000 2.057 201 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 201 K C 2.339 178.796 176.600 -0.239 0.000 1.050 201 K CA 1.423 57.611 56.287 -0.166 0.000 0.935 201 K CB -0.421 31.991 32.500 -0.146 0.000 0.715 201 K HN 0.471 nan 8.250 nan 0.000 0.439 202 A N 1.798 124.354 122.820 -0.440 0.000 1.858 202 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 202 A C 2.172 179.572 177.584 -0.306 0.000 1.190 202 A CA 1.331 53.043 52.037 -0.542 0.000 0.617 202 A CB -0.680 17.512 19.000 -1.346 0.000 0.827 202 A HN 0.169 nan 8.150 nan 0.000 0.443 203 I N -0.901 119.508 120.570 -0.267 0.000 2.264 203 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 203 I C 2.764 178.849 176.117 -0.053 0.000 1.111 203 I CA 1.715 62.976 61.300 -0.066 0.000 1.382 203 I CB -0.374 37.623 38.000 -0.005 0.000 1.060 203 I HN 0.380 nan 8.210 nan 0.000 0.418 204 Q N 0.932 120.679 119.800 -0.089 0.000 2.061 204 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 204 Q C 2.285 178.248 176.000 -0.063 0.000 0.984 204 Q CA 2.465 58.225 55.803 -0.072 0.000 0.846 204 Q CB -0.296 28.393 28.738 -0.081 0.000 0.902 204 Q HN 0.554 nan 8.270 nan 0.000 0.421 205 A N -0.415 122.366 122.820 -0.065 0.000 1.898 205 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 205 A C 1.999 179.590 177.584 0.012 0.000 1.181 205 A CA 1.173 53.188 52.037 -0.036 0.000 0.620 205 A CB -0.612 18.372 19.000 -0.027 0.000 0.819 205 A HN 0.413 nan 8.150 nan 0.000 0.442 206 L N -0.708 120.550 121.223 0.060 0.000 2.217 206 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 206 L C 2.955 179.904 176.870 0.132 0.000 1.107 206 L CA 0.626 55.573 54.840 0.178 0.000 0.783 206 L CB -0.450 41.712 42.059 0.172 0.000 0.919 206 L HN 0.423 nan 8.230 nan 0.000 0.442 207 A N -0.177 122.665 122.820 0.036 0.000 1.986 207 A HA -0.305 4.015 4.320 -0.000 0.000 0.220 207 A C 2.105 179.664 177.584 -0.041 0.000 1.171 207 A CA 2.031 54.074 52.037 0.010 0.000 0.640 207 A CB -0.593 18.395 19.000 -0.020 0.000 0.811 207 A HN 0.458 nan 8.150 nan 0.000 0.451 208 D N -1.645 118.658 120.400 -0.162 0.000 2.309 208 D HA -0.151 4.489 4.640 -0.000 0.000 0.212 208 D C 0.240 176.356 176.300 -0.307 0.000 0.968 208 D CA 0.888 54.705 54.000 -0.304 0.000 0.882 208 D CB -0.037 40.477 40.800 -0.477 0.000 0.918 208 D HN 0.574 nan 8.370 nan 0.000 0.503 209 Y N 0.768 121.145 120.300 0.127 0.000 2.683 209 Y HA 0.205 4.755 4.550 0.000 0.000 0.297 209 Y C 0.374 176.447 175.900 0.288 0.000 1.147 209 Y CA -0.300 57.952 58.100 0.253 0.000 1.274 209 Y CB -0.544 38.014 38.460 0.164 0.000 1.143 209 Y HN -0.015 nan 8.280 nan 0.000 0.527 210 Q N 1.572 121.523 119.800 0.251 0.000 2.398 210 Q HA -0.171 4.169 4.340 -0.000 0.000 0.355 210 Q C -1.559 174.555 176.000 0.189 0.000 1.334 210 Q CA 0.014 55.932 55.803 0.191 0.000 0.993 210 Q CB -0.687 28.207 28.738 0.260 0.000 1.112 210 Q HN 0.273 nan 8.270 nan 0.000 0.305 211 I N 3.573 124.223 120.570 0.133 0.000 2.339 211 I HA 0.089 4.259 4.170 -0.000 0.000 0.290 211 I C 1.464 177.632 176.117 0.085 0.000 0.994 211 I CA 0.043 61.414 61.300 0.117 0.000 1.191 211 I CB 1.299 39.369 38.000 0.117 0.000 1.343 211 I HN 0.732 nan 8.210 nan 0.000 0.458 212 E N 6.495 126.742 120.200 0.079 0.000 2.051 212 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 212 E C -0.354 176.277 176.600 0.053 0.000 0.991 212 E CA 1.394 57.831 56.400 0.061 0.000 0.799 212 E CB 0.417 30.152 29.700 0.058 0.000 0.748 212 E HN 0.575 nan 8.360 nan 0.000 0.449 213 L N -3.585 117.672 121.223 0.057 0.000 2.775 213 L HA 0.520 4.860 4.340 -0.000 0.000 0.263 213 L C -1.372 175.537 176.870 0.065 0.000 1.017 213 L CA -1.142 53.730 54.840 0.054 0.000 0.891 213 L CB 1.840 43.924 42.059 0.041 0.000 1.482 213 L HN -0.297 nan 8.230 nan 0.000 0.410 214 V N 0.571 120.528 119.914 0.071 0.000 2.483 214 V HA 0.532 4.652 4.120 -0.000 0.000 0.297 214 V C -0.415 175.715 176.094 0.060 0.000 1.027 214 V CA -0.315 62.038 62.300 0.089 0.000 0.855 214 V CB 1.413 33.328 31.823 0.153 0.000 0.995 214 V HN 0.887 nan 8.190 nan 0.000 0.424 215 E N 3.275 123.492 120.200 0.028 0.000 2.227 215 E HA 0.345 4.695 4.350 -0.000 0.000 0.282 215 E C -0.102 176.489 176.600 -0.016 0.000 1.015 215 E CA -0.638 55.765 56.400 0.006 0.000 0.823 215 E CB 0.771 30.464 29.700 -0.011 0.000 1.081 215 E HN 0.632 nan 8.360 nan 0.000 0.396 216 Q N 3.734 123.535 119.800 0.001 0.000 2.429 216 Q HA -0.164 4.176 4.340 -0.000 0.000 0.365 216 Q C -1.975 174.001 176.000 -0.041 0.000 1.384 216 Q CA 0.662 56.463 55.803 -0.005 0.000 1.089 216 Q CB -0.180 28.550 28.738 -0.014 0.000 1.264 216 Q HN 0.486 nan 8.270 nan 0.000 0.342 217 P HA -0.060 nan 4.420 nan 0.000 0.229 217 P C 0.330 177.669 177.300 0.065 0.000 1.160 217 P CA 1.368 64.494 63.100 0.045 0.000 0.777 217 P CB 0.169 32.050 31.700 0.301 0.000 0.814 218 V N -4.393 115.563 119.914 0.070 0.000 3.126 218 V HA 0.512 4.632 4.120 -0.000 0.000 0.314 218 V C -0.079 176.038 176.094 0.039 0.000 1.138 218 V CA -1.872 60.476 62.300 0.080 0.000 1.034 218 V CB 1.590 33.486 31.823 0.121 0.000 1.075 218 V HN -0.288 nan 8.190 nan 0.000 0.442 219 K N 1.288 121.712 120.400 0.040 0.000 2.524 219 K HA 0.050 4.370 4.320 -0.000 0.000 0.279 219 K C 1.663 178.285 176.600 0.037 0.000 0.993 219 K CA 0.650 56.955 56.287 0.030 0.000 1.030 219 K CB 0.644 33.160 32.500 0.028 0.000 0.891 219 K HN 0.843 nan 8.250 nan 0.000 0.488 220 R N 3.000 123.524 120.500 0.041 0.000 2.140 220 R HA -0.247 4.093 4.340 -0.000 0.000 0.250 220 R C 1.274 177.595 176.300 0.036 0.000 1.150 220 R CA 1.667 57.800 56.100 0.055 0.000 0.966 220 R CB -0.208 30.138 30.300 0.076 0.000 0.869 220 R HN 0.481 nan 8.270 nan 0.000 0.445 221 R N 0.382 120.891 120.500 0.015 0.000 2.310 221 R HA 0.020 4.360 4.340 -0.000 0.000 0.202 221 R C -0.035 176.273 176.300 0.014 0.000 0.933 221 R CA 0.274 56.376 56.100 0.003 0.000 1.054 221 R CB 0.121 30.410 30.300 -0.019 0.000 0.985 221 R HN 0.207 nan 8.270 nan 0.000 0.489 222 D N 1.207 121.623 120.400 0.027 0.000 2.619 222 D HA 0.039 4.679 4.640 -0.000 0.000 0.224 222 D C 1.121 177.448 176.300 0.045 0.000 1.133 222 D CA -0.011 54.009 54.000 0.033 0.000 1.017 222 D CB 0.123 40.948 40.800 0.041 0.000 1.077 222 D HN 0.087 nan 8.370 nan 0.000 0.503 223 L N 0.972 122.218 121.223 0.038 0.000 2.093 223 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 223 L C 2.087 178.989 176.870 0.055 0.000 1.085 223 L CA 0.859 55.726 54.840 0.045 0.000 0.755 223 L CB -0.193 41.887 42.059 0.035 0.000 0.904 223 L HN 0.306 nan 8.230 nan 0.000 0.435 224 E N 0.390 120.618 120.200 0.047 0.000 2.077 224 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 224 E C 2.250 178.902 176.600 0.087 0.000 0.989 224 E CA 1.146 57.578 56.400 0.054 0.000 0.800 224 E CB -0.285 29.432 29.700 0.028 0.000 0.746 224 E HN 0.553 nan 8.360 nan 0.000 0.452 225 G N 1.337 110.184 108.800 0.080 0.000 2.408 225 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 225 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 225 G C 1.552 176.556 174.900 0.173 0.000 1.150 225 G CA 0.358 45.532 45.100 0.122 0.000 0.776 225 G HN 0.118 nan 8.290 nan 0.000 0.542 226 L N 0.830 122.127 121.223 0.123 0.000 2.083 226 L HA 0.099 4.439 4.340 -0.000 0.000 0.209 226 L C 2.628 179.561 176.870 0.106 0.000 1.083 226 L CA 2.298 57.205 54.840 0.111 0.000 0.752 226 L CB -0.497 41.612 42.059 0.082 0.000 0.899 226 L HN 0.267 nan 8.230 nan 0.000 0.433 227 K N -1.909 118.553 120.400 0.104 0.000 2.097 227 K HA -0.271 4.049 4.320 -0.000 0.000 0.206 227 K C 2.260 178.925 176.600 0.109 0.000 1.049 227 K CA 1.644 57.985 56.287 0.089 0.000 0.933 227 K CB -0.439 32.110 32.500 0.083 0.000 0.717 227 K HN 0.393 nan 8.250 nan 0.000 0.442 228 Y N 1.297 121.614 120.300 0.028 0.000 2.097 228 Y HA -0.257 4.293 4.550 -0.000 0.000 0.282 228 Y C 1.890 177.807 175.900 0.029 0.000 1.152 228 Y CA 1.693 59.808 58.100 0.025 0.000 1.136 228 Y CB -0.548 37.927 38.460 0.025 0.000 0.975 228 Y HN -0.149 nan 8.280 nan 0.000 0.498 229 V N -0.296 119.618 119.914 -0.001 0.000 2.282 229 V HA -0.387 3.733 4.120 -0.000 0.000 0.249 229 V C 2.306 178.341 176.094 -0.099 0.000 1.057 229 V CA 2.576 64.829 62.300 -0.078 0.000 1.032 229 V CB -1.390 30.479 31.823 0.076 0.000 0.645 229 V HN 0.498 nan 8.190 nan 0.000 0.447 230 T N 0.556 115.091 114.554 -0.031 0.000 2.759 230 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 230 T C 2.004 176.667 174.700 -0.061 0.000 1.042 230 T CA 1.973 64.058 62.100 -0.025 0.000 1.140 230 T CB -0.364 68.508 68.868 0.007 0.000 0.864 230 T HN 0.749 nan 8.240 nan 0.000 0.455 231 S N 0.620 116.263 115.700 -0.095 0.000 2.489 231 S HA 0.020 4.490 4.470 -0.000 0.000 0.228 231 S C 1.857 176.359 174.600 -0.163 0.000 0.995 231 S CA 0.224 58.362 58.200 -0.103 0.000 0.934 231 S CB -0.110 63.047 63.200 -0.071 0.000 0.771 231 S HN 0.296 nan 8.310 nan 0.000 0.522 232 Q N 0.992 120.633 119.800 -0.266 0.000 2.391 232 Q HA 0.287 4.627 4.340 -0.000 0.000 0.211 232 Q C 0.788 176.693 176.000 -0.159 0.000 0.908 232 Q CA 0.457 56.095 55.803 -0.274 0.000 0.920 232 Q CB 0.726 29.166 28.738 -0.497 0.000 1.056 232 Q HN 0.698 nan 8.270 nan 0.000 0.523 233 V N -1.867 117.976 119.914 -0.118 0.000 2.769 233 V HA 0.442 4.562 4.120 -0.000 0.000 0.312 233 V C 0.572 176.638 176.094 -0.047 0.000 1.061 233 V CA -0.863 61.394 62.300 -0.071 0.000 0.931 233 V CB 1.982 33.774 31.823 -0.052 0.000 1.010 233 V HN 0.015 nan 8.190 nan 0.000 0.433 234 N N 1.220 119.899 118.700 -0.035 0.000 2.467 234 N HA 0.003 4.743 4.740 -0.000 0.000 0.184 234 N C 0.424 175.928 175.510 -0.010 0.000 1.106 234 N CA 0.199 53.235 53.050 -0.024 0.000 0.892 234 N CB 0.243 38.716 38.487 -0.024 0.000 0.969 234 N HN 0.854 nan 8.380 nan 0.000 0.454 235 T N 0.828 115.380 114.554 -0.004 0.000 2.916 235 T HA 0.022 4.372 4.350 -0.000 0.000 0.303 235 T C 0.091 174.802 174.700 0.018 0.000 1.025 235 T CA 0.270 62.379 62.100 0.014 0.000 1.142 235 T CB 1.176 70.061 68.868 0.028 0.000 0.947 235 T HN -0.015 nan 8.240 nan 0.000 0.544 236 T N 5.194 119.763 114.554 0.025 0.000 2.853 236 T HA 0.197 4.547 4.350 -0.000 0.000 0.298 236 T C 0.289 175.009 174.700 0.034 0.000 0.978 236 T CA -0.256 61.858 62.100 0.024 0.000 1.152 236 T CB -0.068 68.815 68.868 0.025 0.000 0.914 236 T HN 0.261 nan 8.240 nan 0.000 0.539 237 I N 4.112 124.700 120.570 0.031 0.000 2.404 237 I HA 0.436 4.606 4.170 -0.000 0.000 0.293 237 I C 0.043 176.181 176.117 0.034 0.000 0.992 237 I CA -0.743 60.581 61.300 0.041 0.000 1.149 237 I CB 1.436 39.461 38.000 0.043 0.000 1.315 237 I HN 0.640 nan 8.210 nan 0.000 0.446 238 M N 5.160 124.781 119.600 0.035 0.000 2.383 238 M HA 0.727 5.206 4.480 -0.000 0.000 0.325 238 M C -0.838 175.478 176.300 0.027 0.000 1.092 238 M CA -0.521 54.795 55.300 0.026 0.000 0.961 238 M CB 2.117 34.729 32.600 0.019 0.000 1.672 238 M HN 0.686 nan 8.290 nan 0.000 0.438 239 A N 2.866 125.702 122.820 0.028 0.000 2.310 239 A HA 0.458 4.778 4.320 -0.000 0.000 0.299 239 A C -0.486 177.112 177.584 0.024 0.000 1.147 239 A CA -0.402 51.656 52.037 0.034 0.000 0.818 239 A CB 0.768 19.795 19.000 0.045 0.000 1.096 239 A HN 0.965 nan 8.150 nan 0.000 0.495 240 D N 0.361 120.776 120.400 0.026 0.000 3.028 240 D HA 0.030 4.670 4.640 -0.000 0.000 0.205 240 D C 1.205 177.525 176.300 0.033 0.000 1.489 240 D CA 0.371 54.372 54.000 0.003 0.000 1.452 240 D CB -0.216 40.575 40.800 -0.016 0.000 1.052 240 D HN 0.398 nan 8.370 nan 0.000 0.221 241 E N 0.290 120.534 120.200 0.074 0.000 2.267 241 E HA -0.020 4.330 4.350 -0.000 0.000 0.197 241 E C 1.923 178.715 176.600 0.320 0.000 0.998 241 E CA 0.812 57.344 56.400 0.220 0.000 0.830 241 E CB -0.161 29.658 29.700 0.198 0.000 0.751 241 E HN 0.067 nan 8.360 nan 0.000 0.491 242 S N -0.762 115.046 115.700 0.179 0.000 2.515 242 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 242 S C 0.488 175.198 174.600 0.184 0.000 0.987 242 S CA 0.251 58.542 58.200 0.151 0.000 0.936 242 S CB -0.060 63.195 63.200 0.091 0.000 0.766 242 S HN 0.342 nan 8.310 nan 0.000 0.528 243 C N 0.941 120.376 119.300 0.225 0.000 2.407 243 C HA 0.616 5.076 4.460 -0.000 0.000 0.328 243 C C 0.493 175.652 174.990 0.282 0.000 1.137 243 C CA -0.917 58.228 59.018 0.213 0.000 1.390 243 C CB -1.154 26.648 27.740 0.103 0.000 1.989 243 C HN 0.390 nan 8.230 nan 0.000 0.432 244 F N 2.343 122.329 119.950 0.060 0.000 2.399 244 F HA 0.239 4.766 4.527 -0.000 0.000 0.282 244 F C 1.318 177.164 175.800 0.077 0.000 1.027 244 F CA 0.833 58.886 58.000 0.088 0.000 1.333 244 F CB -0.098 38.990 39.000 0.146 0.000 1.132 244 F HN 0.650 nan 8.300 nan 0.000 0.590 245 D N -1.302 119.267 120.400 0.281 0.000 2.689 245 D HA 0.476 5.116 4.640 -0.000 0.000 0.255 245 D C 1.102 177.461 176.300 0.099 0.000 1.113 245 D CA -0.122 53.977 54.000 0.165 0.000 1.115 245 D CB 0.139 41.045 40.800 0.175 0.000 1.334 245 D HN 0.010 nan 8.370 nan 0.000 0.621 246 A N -0.767 122.090 122.820 0.062 0.000 1.902 246 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 246 A C 2.026 179.632 177.584 0.038 0.000 1.181 246 A CA 1.694 53.750 52.037 0.031 0.000 0.623 246 A CB -1.020 17.983 19.000 0.005 0.000 0.818 246 A HN 0.596 nan 8.150 nan 0.000 0.443 247 Q N -0.424 119.405 119.800 0.049 0.000 2.084 247 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 247 Q C 1.479 177.505 176.000 0.043 0.000 0.978 247 Q CA 1.496 57.324 55.803 0.041 0.000 0.844 247 Q CB -0.228 28.535 28.738 0.043 0.000 0.898 247 Q HN 0.599 nan 8.270 nan 0.000 0.426 248 D N 0.393 120.831 120.400 0.063 0.000 2.097 248 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 248 D C 1.805 178.139 176.300 0.056 0.000 0.989 248 D CA 1.361 55.401 54.000 0.067 0.000 0.827 248 D CB -0.255 40.613 40.800 0.114 0.000 0.966 248 D HN 0.252 nan 8.370 nan 0.000 0.456 249 A N 0.919 123.771 122.820 0.053 0.000 1.883 249 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 249 A C 2.173 179.772 177.584 0.026 0.000 1.186 249 A CA 1.199 53.258 52.037 0.037 0.000 0.624 249 A CB -0.807 18.208 19.000 0.026 0.000 0.822 249 A HN 0.250 nan 8.150 nan 0.000 0.444 250 L N 0.218 121.455 121.223 0.023 0.000 2.042 250 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 250 L C 2.305 179.186 176.870 0.018 0.000 1.076 250 L CA 2.792 57.642 54.840 0.016 0.000 0.749 250 L CB -0.702 41.366 42.059 0.014 0.000 0.893 250 L HN 0.644 nan 8.230 nan 0.000 0.432 251 E N -0.678 119.536 120.200 0.022 0.000 2.077 251 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 251 E C 2.219 178.833 176.600 0.024 0.000 0.989 251 E CA 1.509 57.922 56.400 0.021 0.000 0.800 251 E CB -0.246 29.467 29.700 0.022 0.000 0.746 251 E HN 0.604 nan 8.360 nan 0.000 0.452 252 L N 0.793 122.033 121.223 0.028 0.000 2.046 252 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 252 L C 2.773 179.657 176.870 0.024 0.000 1.077 252 L CA 1.263 56.121 54.840 0.030 0.000 0.747 252 L CB -0.560 41.521 42.059 0.036 0.000 0.896 252 L HN 0.252 nan 8.230 nan 0.000 0.432 253 V N -3.152 116.774 119.914 0.019 0.000 2.548 253 V HA -0.162 3.958 4.120 -0.000 0.000 0.249 253 V C 2.272 178.374 176.094 0.013 0.000 1.055 253 V CA 1.209 63.517 62.300 0.014 0.000 1.065 253 V CB -0.644 31.184 31.823 0.009 0.000 0.681 253 V HN 0.356 nan 8.190 nan 0.000 0.462 254 K N 0.287 120.696 120.400 0.014 0.000 2.148 254 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 254 K C 1.845 178.454 176.600 0.015 0.000 1.050 254 K CA 1.160 57.455 56.287 0.013 0.000 0.942 254 K CB -0.121 32.386 32.500 0.012 0.000 0.724 254 K HN 0.366 nan 8.250 nan 0.000 0.446 255 K N -0.403 120.008 120.400 0.018 0.000 2.374 255 K HA 0.073 4.393 4.320 -0.000 0.000 0.196 255 K C 0.633 177.246 176.600 0.023 0.000 1.023 255 K CA 0.427 56.727 56.287 0.022 0.000 1.103 255 K CB 0.855 33.370 32.500 0.025 0.000 0.848 255 K HN 0.320 nan 8.250 nan 0.000 0.528 256 G N 2.249 111.061 108.800 0.020 0.000 2.305 256 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.287 256 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.287 256 G C 0.828 175.742 174.900 0.024 0.000 1.036 256 G CA 1.058 46.169 45.100 0.019 0.000 0.887 256 G HN 0.259 nan 8.290 nan 0.000 0.505 257 T N -1.507 113.065 114.554 0.029 0.000 2.788 257 T HA 0.196 4.546 4.350 -0.000 0.000 0.268 257 T C 1.459 176.181 174.700 0.036 0.000 1.044 257 T CA 1.739 63.861 62.100 0.037 0.000 1.139 257 T CB -0.075 68.817 68.868 0.041 0.000 0.867 257 T HN 1.541 nan 8.240 nan 0.000 0.454 258 V N -1.863 118.069 119.914 0.030 0.000 3.182 258 V HA 0.554 4.674 4.120 -0.000 0.000 0.308 258 V C -0.470 175.635 176.094 0.019 0.000 1.240 258 V CA -0.958 61.358 62.300 0.027 0.000 1.063 258 V CB 2.026 33.868 31.823 0.032 0.000 1.076 258 V HN -0.165 nan 8.190 nan 0.000 0.446 259 D N -0.147 120.264 120.400 0.018 0.000 2.338 259 D HA 0.276 4.916 4.640 -0.000 0.000 0.208 259 D C 0.254 176.560 176.300 0.011 0.000 0.997 259 D CA 1.121 55.129 54.000 0.013 0.000 0.880 259 D CB 1.486 42.293 40.800 0.012 0.000 0.980 259 D HN 0.386 nan 8.370 nan 0.000 0.509 260 V N 1.071 120.994 119.914 0.014 0.000 3.049 260 V HA 0.403 4.522 4.120 -0.000 0.000 0.309 260 V C -0.707 175.394 176.094 0.012 0.000 1.148 260 V CA -0.801 61.505 62.300 0.011 0.000 0.990 260 V CB 3.279 35.108 31.823 0.011 0.000 1.039 260 V HN -0.122 nan 8.190 nan 0.000 0.430 261 I N 2.605 123.180 120.570 0.007 0.000 2.465 261 I HA 0.419 4.589 4.170 -0.000 0.000 0.291 261 I C -0.663 175.452 176.117 -0.002 0.000 1.014 261 I CA -0.613 60.692 61.300 0.008 0.000 1.093 261 I CB 2.112 40.118 38.000 0.011 0.000 1.267 261 I HN 0.595 nan 8.210 nan 0.000 0.431 262 N N 7.216 125.912 118.700 -0.006 0.000 2.414 262 N HA 0.423 5.163 4.740 -0.000 0.000 0.256 262 N C -0.901 174.589 175.510 -0.034 0.000 1.029 262 N CA -0.161 52.876 53.050 -0.021 0.000 0.948 262 N CB 0.670 39.141 38.487 -0.026 0.000 1.102 262 N HN 0.412 nan 8.380 nan 0.000 0.496 263 I N 2.760 123.308 120.570 -0.035 0.000 2.396 263 I HA 0.272 4.442 4.170 -0.000 0.000 0.292 263 I C 0.318 176.399 176.117 -0.059 0.000 0.999 263 I CA -0.399 60.875 61.300 -0.043 0.000 1.310 263 I CB 0.964 38.944 38.000 -0.034 0.000 1.404 263 I HN 0.244 nan 8.210 nan 0.000 0.496 264 K N 6.069 126.422 120.400 -0.079 0.000 2.541 264 K HA 0.377 4.697 4.320 -0.000 0.000 0.250 264 K C 0.400 176.957 176.600 -0.071 0.000 0.950 264 K CA -0.631 55.605 56.287 -0.085 0.000 0.805 264 K CB 2.345 34.769 32.500 -0.126 0.000 1.166 264 K HN 0.535 nan 8.250 nan 0.000 0.430 265 L N 1.883 123.079 121.223 -0.045 0.000 2.127 265 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 265 L C 1.702 178.561 176.870 -0.018 0.000 1.089 265 L CA 1.139 55.966 54.840 -0.021 0.000 0.757 265 L CB -0.255 41.799 42.059 -0.009 0.000 0.899 265 L HN 0.672 nan 8.230 nan 0.000 0.434 266 M N -0.791 118.785 119.600 -0.040 0.000 2.619 266 M HA -0.066 4.414 4.480 -0.000 0.000 0.251 266 M C 1.813 178.072 176.300 -0.068 0.000 1.106 266 M CA 1.253 56.530 55.300 -0.040 0.000 1.086 266 M CB -0.606 31.971 32.600 -0.038 0.000 1.465 266 M HN 0.201 nan 8.290 nan 0.000 0.506 267 K N -0.429 119.899 120.400 -0.119 0.000 2.244 267 K HA 0.023 4.343 4.320 -0.000 0.000 0.200 267 K C 1.911 178.519 176.600 0.014 0.000 1.052 267 K CA 1.103 57.262 56.287 -0.212 0.000 0.980 267 K CB 0.313 32.502 32.500 -0.517 0.000 0.838 267 K HN 0.491 nan 8.250 nan 0.000 0.481 268 C N -1.060 118.250 119.300 0.016 0.000 2.673 268 C HA 0.418 4.878 4.460 -0.000 0.000 0.264 268 C C 1.347 176.391 174.990 0.091 0.000 1.304 268 C CA -0.022 59.043 59.018 0.079 0.000 1.727 268 C CB -0.480 27.285 27.740 0.041 0.000 1.932 268 C HN 0.574 nan 8.230 nan 0.000 0.563 269 G N -0.011 108.834 108.800 0.074 0.000 2.140 269 G HA2 0.423 4.383 3.960 -0.000 0.000 0.211 269 G HA3 0.423 4.383 3.960 -0.000 0.000 0.211 269 G C 0.610 175.620 174.900 0.183 0.000 1.013 269 G CA 0.209 45.378 45.100 0.115 0.000 0.705 269 G HN 2.518 nan 8.290 nan 0.000 0.508 270 G N -1.640 107.231 108.800 0.120 0.000 2.479 270 G HA2 0.153 4.113 3.960 -0.000 0.000 0.686 270 G HA3 0.153 4.113 3.960 -0.000 0.000 0.686 270 G C 0.750 175.693 174.900 0.072 0.000 1.295 270 G CA -0.139 45.043 45.100 0.138 0.000 0.922 270 G HN 0.907 nan 8.290 nan 0.000 0.582 271 I N -0.528 120.046 120.570 0.008 0.000 2.208 271 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 271 I C 2.380 178.437 176.117 -0.099 0.000 1.097 271 I CA 2.125 63.314 61.300 -0.186 0.000 1.363 271 I CB -0.358 37.243 38.000 -0.666 0.000 1.051 271 I HN 0.725 nan 8.210 nan 0.000 0.413 272 H N 0.933 120.008 119.070 0.008 0.000 2.319 272 H HA -0.268 4.288 4.556 -0.000 0.000 0.297 272 H C 2.114 177.368 175.328 -0.123 0.000 1.097 272 H CA 2.334 58.382 56.048 0.001 0.000 1.285 272 H CB 0.068 29.745 29.762 -0.143 0.000 1.368 272 H HN 0.258 nan 8.280 nan 0.000 0.495 273 E N -0.160 119.979 120.200 -0.102 0.000 2.112 273 E HA 0.012 4.362 4.350 -0.000 0.000 0.190 273 E C 2.239 178.788 176.600 -0.086 0.000 0.979 273 E CA 0.975 57.308 56.400 -0.112 0.000 0.814 273 E CB -0.414 29.272 29.700 -0.023 0.000 0.762 273 E HN 0.541 nan 8.360 nan 0.000 0.460 274 A N 0.498 123.279 122.820 -0.064 0.000 1.933 274 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 274 A C 2.197 179.735 177.584 -0.077 0.000 1.175 274 A CA 1.250 53.252 52.037 -0.060 0.000 0.628 274 A CB -0.689 18.276 19.000 -0.059 0.000 0.814 274 A HN 0.343 nan 8.150 nan 0.000 0.444 275 L N -0.776 120.383 121.223 -0.107 0.000 2.046 275 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 275 L C 2.597 179.408 176.870 -0.099 0.000 1.077 275 L CA 1.686 56.465 54.840 -0.100 0.000 0.747 275 L CB -0.385 41.608 42.059 -0.110 0.000 0.896 275 L HN 0.367 nan 8.230 nan 0.000 0.432 276 K N 0.201 120.522 120.400 -0.130 0.000 2.026 276 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 276 K C 2.054 178.617 176.600 -0.061 0.000 1.048 276 K CA 1.422 57.646 56.287 -0.106 0.000 0.929 276 K CB -0.265 32.161 32.500 -0.122 0.000 0.713 276 K HN 0.222 nan 8.250 nan 0.000 0.439 277 I N 1.489 122.030 120.570 -0.049 0.000 2.127 277 I HA -0.333 3.837 4.170 -0.000 0.000 0.241 277 I C 2.330 178.430 176.117 -0.028 0.000 1.075 277 I CA 1.381 62.666 61.300 -0.026 0.000 1.334 277 I CB -0.446 37.545 38.000 -0.015 0.000 1.040 277 I HN 0.234 nan 8.210 nan 0.000 0.405 278 N N 0.676 119.353 118.700 -0.038 0.000 2.166 278 N HA -0.218 4.522 4.740 -0.000 0.000 0.186 278 N C 1.886 177.373 175.510 -0.039 0.000 1.019 278 N CA 1.496 54.524 53.050 -0.038 0.000 0.856 278 N CB -0.018 38.443 38.487 -0.043 0.000 0.993 278 N HN 0.349 nan 8.380 nan 0.000 0.426 279 Q N -0.443 119.332 119.800 -0.042 0.000 2.172 279 Q HA -0.015 4.325 4.340 -0.000 0.000 0.200 279 Q C 2.049 178.031 176.000 -0.029 0.000 0.964 279 Q CA 0.828 56.608 55.803 -0.038 0.000 0.855 279 Q CB 0.107 28.822 28.738 -0.040 0.000 0.918 279 Q HN 0.531 nan 8.270 nan 0.000 0.444 280 I N 0.061 120.615 120.570 -0.026 0.000 2.202 280 I HA -0.300 3.869 4.170 -0.000 0.000 0.242 280 I C 2.359 178.468 176.117 -0.014 0.000 1.091 280 I CA 0.715 62.005 61.300 -0.017 0.000 1.368 280 I CB -0.257 37.736 38.000 -0.012 0.000 1.058 280 I HN 0.262 nan 8.210 nan 0.000 0.410 281 C N 0.369 119.660 119.300 -0.015 0.000 2.432 281 C HA -0.179 4.281 4.460 -0.000 0.000 0.277 281 C C 2.786 177.766 174.990 -0.018 0.000 1.249 281 C CA 1.058 60.068 59.018 -0.013 0.000 1.725 281 C CB -0.977 26.755 27.740 -0.013 0.000 2.028 281 C HN 0.526 nan 8.230 nan 0.000 0.477 282 E N 0.512 120.696 120.200 -0.026 0.000 2.085 282 E HA -0.225 4.124 4.350 -0.000 0.000 0.194 282 E C 1.888 178.472 176.600 -0.025 0.000 0.994 282 E CA 1.804 58.184 56.400 -0.032 0.000 0.801 282 E CB -0.096 29.576 29.700 -0.045 0.000 0.743 282 E HN 0.594 nan 8.360 nan 0.000 0.453 283 T N 0.056 114.598 114.554 -0.021 0.000 2.833 283 T HA -0.088 4.262 4.350 -0.000 0.000 0.269 283 T C 1.527 176.220 174.700 -0.011 0.000 1.054 283 T CA 1.202 63.293 62.100 -0.015 0.000 1.135 283 T CB -0.102 68.758 68.868 -0.013 0.000 0.869 283 T HN 0.291 nan 8.240 nan 0.000 0.466 284 A N 0.179 122.993 122.820 -0.009 0.000 2.307 284 A HA 0.563 4.883 4.320 -0.000 0.000 0.218 284 A C 1.734 179.314 177.584 -0.006 0.000 1.228 284 A CA 0.532 52.566 52.037 -0.005 0.000 0.857 284 A CB -0.606 18.393 19.000 -0.002 0.000 0.897 284 A HN 0.659 nan 8.150 nan 0.000 0.495 285 G N -0.506 108.288 108.800 -0.010 0.000 2.176 285 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.252 285 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.252 285 G C -0.031 174.864 174.900 -0.008 0.000 1.024 285 G CA 0.424 45.518 45.100 -0.010 0.000 0.755 285 G HN 0.496 nan 8.290 nan 0.000 0.507 286 I N 0.735 121.299 120.570 -0.009 0.000 2.339 286 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 286 I C 0.606 176.716 176.117 -0.011 0.000 0.994 286 I CA -0.717 60.579 61.300 -0.006 0.000 1.191 286 I CB 1.281 39.281 38.000 -0.001 0.000 1.343 286 I HN 0.130 nan 8.210 nan 0.000 0.458 287 E N 4.220 124.414 120.200 -0.009 0.000 2.345 287 E HA 0.382 4.732 4.350 -0.000 0.000 0.259 287 E C -1.069 175.525 176.600 -0.010 0.000 1.117 287 E CA -0.475 55.917 56.400 -0.014 0.000 0.913 287 E CB 1.426 31.121 29.700 -0.009 0.000 1.057 287 E HN 0.522 nan 8.360 nan 0.000 0.432 288 C N 1.619 120.910 119.300 -0.015 0.000 2.561 288 C HA 0.563 5.023 4.460 -0.000 0.000 0.319 288 C C -0.249 174.735 174.990 -0.010 0.000 1.198 288 C CA -0.674 58.336 59.018 -0.013 0.000 1.665 288 C CB 0.959 28.688 27.740 -0.019 0.000 2.258 288 C HN 0.734 nan 8.230 nan 0.000 0.493 289 M N 2.872 122.467 119.600 -0.009 0.000 2.598 289 M HA 0.728 5.208 4.480 -0.000 0.000 0.317 289 M C -1.459 174.832 176.300 -0.016 0.000 1.179 289 M CA -0.524 54.771 55.300 -0.008 0.000 0.936 289 M CB 1.435 34.033 32.600 -0.004 0.000 1.713 289 M HN 0.806 nan 8.290 nan 0.000 0.460 290 I N 2.941 123.501 120.570 -0.016 0.000 2.404 290 I HA 0.725 4.895 4.170 -0.000 0.000 0.293 290 I C -0.216 175.883 176.117 -0.031 0.000 0.992 290 I CA -0.184 61.101 61.300 -0.025 0.000 1.149 290 I CB 1.547 39.535 38.000 -0.022 0.000 1.315 290 I HN 0.845 nan 8.210 nan 0.000 0.446 291 G N 5.218 113.992 108.800 -0.043 0.000 3.209 291 G HA2 0.716 4.676 3.960 -0.000 0.000 0.236 291 G HA3 0.716 4.676 3.960 -0.000 0.000 0.236 291 G C -1.243 173.620 174.900 -0.061 0.000 1.329 291 G CA -0.355 44.714 45.100 -0.052 0.000 1.015 291 G HN 0.890 nan 8.290 nan 0.000 0.571 292 C N -2.352 116.906 119.300 -0.069 0.000 3.318 292 C HA 0.832 5.292 4.460 -0.000 0.000 0.322 292 C C -0.534 174.418 174.990 -0.062 0.000 1.398 292 C CA -1.221 57.756 59.018 -0.068 0.000 1.339 292 C CB 0.970 28.661 27.740 -0.082 0.000 1.668 292 C HN 0.623 nan 8.230 nan 0.000 0.462 293 M N 1.792 121.362 119.600 -0.050 0.000 2.409 293 M HA 0.449 4.929 4.480 -0.000 0.000 0.329 293 M C 1.243 177.527 176.300 -0.026 0.000 1.180 293 M CA -0.267 55.015 55.300 -0.031 0.000 1.053 293 M CB 1.321 33.910 32.600 -0.017 0.000 1.586 293 M HN 1.069 nan 8.290 nan 0.000 0.461 294 A N 1.446 124.261 122.820 -0.010 0.000 2.067 294 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 294 A C 1.486 179.072 177.584 0.003 0.000 1.158 294 A CA 1.459 53.491 52.037 -0.009 0.000 0.661 294 A CB -0.392 18.610 19.000 0.005 0.000 0.801 294 A HN 0.853 nan 8.150 nan 0.000 0.452 295 E N 0.528 120.736 120.200 0.014 0.000 2.478 295 E HA 0.077 4.427 4.350 -0.000 0.000 0.194 295 E C 0.242 176.844 176.600 0.003 0.000 1.045 295 E CA 0.135 56.545 56.400 0.016 0.000 0.868 295 E CB 0.121 29.837 29.700 0.027 0.000 0.885 295 E HN 0.715 nan 8.360 nan 0.000 0.505 296 E N 0.231 120.426 120.200 -0.009 0.000 2.314 296 E HA 0.314 4.663 4.350 -0.000 0.000 0.262 296 E C 0.341 176.930 176.600 -0.019 0.000 1.093 296 E CA -0.024 56.368 56.400 -0.013 0.000 0.908 296 E CB 1.234 30.921 29.700 -0.023 0.000 1.091 296 E HN 0.123 nan 8.360 nan 0.000 0.425 297 T N -2.654 111.891 114.554 -0.014 0.000 2.573 297 T HA 0.167 4.517 4.350 -0.000 0.000 0.259 297 T C 1.267 175.958 174.700 -0.015 0.000 0.886 297 T CA -0.269 61.822 62.100 -0.016 0.000 1.110 297 T CB 0.421 69.284 68.868 -0.009 0.000 1.421 297 T HN 0.294 nan 8.240 nan 0.000 0.523 298 T N 1.380 115.926 114.554 -0.013 0.000 2.620 298 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 298 T C 1.935 176.636 174.700 0.001 0.000 1.044 298 T CA 2.278 64.373 62.100 -0.009 0.000 1.161 298 T CB -0.857 67.996 68.868 -0.024 0.000 0.862 298 T HN 0.506 nan 8.240 nan 0.000 0.438 299 I N 1.057 121.627 120.570 -0.000 0.000 2.127 299 I HA -0.146 4.024 4.170 -0.000 0.000 0.241 299 I C 3.005 179.144 176.117 0.036 0.000 1.075 299 I CA 1.590 62.904 61.300 0.024 0.000 1.334 299 I CB -1.021 37.005 38.000 0.044 0.000 1.040 299 I HN 0.355 nan 8.210 nan 0.000 0.405 300 G N 1.364 110.178 108.800 0.023 0.000 2.418 300 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 300 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 300 G C 1.617 176.523 174.900 0.011 0.000 1.158 300 G CA 0.469 45.579 45.100 0.017 0.000 0.771 300 G HN 0.190 nan 8.290 nan 0.000 0.545 301 I N 1.444 122.013 120.570 -0.002 0.000 2.226 301 I HA -0.114 4.056 4.170 -0.000 0.000 0.245 301 I C 2.909 179.043 176.117 0.028 0.000 1.100 301 I CA 1.497 62.789 61.300 -0.013 0.000 1.374 301 I CB -1.484 36.489 38.000 -0.045 0.000 1.057 301 I HN 0.122 nan 8.210 nan 0.000 0.413 302 T N 1.427 116.017 114.554 0.060 0.000 2.708 302 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 302 T C 2.086 176.910 174.700 0.208 0.000 1.037 302 T CA 1.597 63.779 62.100 0.137 0.000 1.146 302 T CB -0.339 68.613 68.868 0.139 0.000 0.865 302 T HN 0.444 nan 8.240 nan 0.000 0.435 303 A N 1.530 124.424 122.820 0.123 0.000 1.908 303 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 303 A C 2.646 180.283 177.584 0.087 0.000 1.181 303 A CA 1.972 54.065 52.037 0.094 0.000 0.627 303 A CB -1.142 17.885 19.000 0.045 0.000 0.818 303 A HN 0.521 nan 8.150 nan 0.000 0.445 304 A N -0.366 122.485 122.820 0.051 0.000 1.930 304 A HA 0.207 4.527 4.320 -0.000 0.000 0.217 304 A C 2.470 180.076 177.584 0.036 0.000 1.175 304 A CA 1.938 53.989 52.037 0.023 0.000 0.627 304 A CB -0.898 18.101 19.000 -0.003 0.000 0.815 304 A HN 1.041 nan 8.150 nan 0.000 0.443 305 A N -1.249 121.600 122.820 0.048 0.000 1.930 305 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 305 A C 2.062 179.644 177.584 -0.002 0.000 1.175 305 A CA 1.465 53.506 52.037 0.006 0.000 0.627 305 A CB -0.893 18.096 19.000 -0.018 0.000 0.815 305 A HN 0.673 nan 8.150 nan 0.000 0.443 306 H N -1.249 117.854 119.070 0.056 0.000 2.357 306 H HA -0.100 4.456 4.556 -0.000 0.000 0.301 306 H C 2.121 177.500 175.328 0.086 0.000 1.082 306 H CA 1.807 57.924 56.048 0.115 0.000 1.342 306 H CB -0.156 29.685 29.762 0.131 0.000 1.389 306 H HN 0.445 nan 8.280 nan 0.000 0.511 307 L N 1.020 122.328 121.223 0.142 0.000 2.027 307 L HA -0.056 4.284 4.340 -0.000 0.000 0.206 307 L C 2.559 179.454 176.870 0.043 0.000 1.074 307 L CA 1.857 56.731 54.840 0.056 0.000 0.745 307 L CB -0.791 41.261 42.059 -0.011 0.000 0.898 307 L HN 0.127 nan 8.230 nan 0.000 0.433 308 A N -0.459 122.377 122.820 0.028 0.000 1.933 308 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 308 A C 2.438 180.037 177.584 0.026 0.000 1.175 308 A CA 1.680 53.725 52.037 0.015 0.000 0.628 308 A CB -1.127 17.874 19.000 0.003 0.000 0.814 308 A HN 0.589 nan 8.150 nan 0.000 0.444 309 A N -0.183 122.643 122.820 0.010 0.000 1.898 309 A HA 0.205 4.525 4.320 -0.000 0.000 0.216 309 A C 2.463 180.087 177.584 0.067 0.000 1.181 309 A CA 1.912 53.937 52.037 -0.020 0.000 0.620 309 A CB -0.894 18.009 19.000 -0.162 0.000 0.819 309 A HN 1.012 nan 8.150 nan 0.000 0.442 310 A N -1.470 121.424 122.820 0.123 0.000 1.969 310 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 310 A C 1.194 178.867 177.584 0.148 0.000 1.169 310 A CA 0.694 52.842 52.037 0.185 0.000 0.635 310 A CB -0.107 19.015 19.000 0.202 0.000 0.810 310 A HN 0.477 nan 8.150 nan 0.000 0.445 311 Q N -0.306 119.539 119.800 0.074 0.000 2.314 311 Q HA 0.198 4.538 4.340 -0.000 0.000 0.259 311 Q C 0.463 176.405 176.000 -0.097 0.000 0.951 311 Q CA -0.213 55.582 55.803 -0.013 0.000 0.909 311 Q CB 1.778 30.501 28.738 -0.026 0.000 1.236 311 Q HN 0.583 nan 8.270 nan 0.000 0.444 312 K N 3.099 123.290 120.400 -0.347 0.000 2.063 312 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 312 K C 1.162 177.601 176.600 -0.269 0.000 1.048 312 K CA 1.784 57.690 56.287 -0.634 0.000 0.928 312 K CB 0.225 32.039 32.500 -1.144 0.000 0.713 312 K HN 0.391 nan 8.250 nan 0.000 0.442 313 N N 0.498 119.085 118.700 -0.188 0.000 2.520 313 N HA -0.033 4.707 4.740 -0.000 0.000 0.185 313 N C -0.085 175.389 175.510 -0.061 0.000 1.068 313 N CA 0.404 53.391 53.050 -0.106 0.000 0.911 313 N CB 0.057 38.492 38.487 -0.086 0.000 0.961 313 N HN 0.182 nan 8.380 nan 0.000 0.446 314 I N 1.168 121.708 120.570 -0.051 0.000 2.260 314 I HA 0.040 4.210 4.170 -0.000 0.000 0.297 314 I C 1.005 177.117 176.117 -0.008 0.000 1.143 314 I CA -0.129 61.157 61.300 -0.024 0.000 1.271 314 I CB 0.513 38.502 38.000 -0.017 0.000 1.461 314 I HN 0.174 nan 8.210 nan 0.000 0.530 315 T N 2.160 116.712 114.554 -0.005 0.000 3.081 315 T HA 0.231 4.581 4.350 -0.000 0.000 0.250 315 T C 0.905 175.617 174.700 0.019 0.000 1.100 315 T CA 0.072 62.179 62.100 0.012 0.000 1.038 315 T CB 0.227 69.100 68.868 0.009 0.000 0.962 315 T HN 0.400 nan 8.240 nan 0.000 0.516 316 R N 0.080 120.589 120.500 0.014 0.000 2.837 316 R HA 0.812 5.152 4.340 -0.000 0.000 0.271 316 R C -1.568 174.740 176.300 0.014 0.000 0.993 316 R CA -0.867 55.245 56.100 0.019 0.000 0.931 316 R CB 2.322 32.633 30.300 0.018 0.000 1.206 316 R HN 0.246 nan 8.270 nan 0.000 0.474 317 A N 0.902 123.735 122.820 0.022 0.000 2.488 317 A HA 0.399 4.719 4.320 -0.000 0.000 0.298 317 A C -1.649 175.946 177.584 0.020 0.000 1.044 317 A CA -0.565 51.480 52.037 0.015 0.000 0.693 317 A CB 1.718 20.729 19.000 0.018 0.000 1.272 317 A HN 0.682 nan 8.150 nan 0.000 0.402 318 D N 2.419 122.815 120.400 -0.006 0.000 2.513 318 D HA 0.426 5.066 4.640 -0.000 0.000 0.295 318 D C -1.226 175.035 176.300 -0.064 0.000 1.202 318 D CA 0.079 54.067 54.000 -0.022 0.000 0.849 318 D CB 0.004 40.788 40.800 -0.027 0.000 1.116 318 D HN 0.339 nan 8.370 nan 0.000 0.502 319 L N 2.731 123.904 121.223 -0.082 0.000 2.506 319 L HA 0.388 4.728 4.340 -0.000 0.000 0.247 319 L C -0.043 176.606 176.870 -0.368 0.000 1.141 319 L CA -0.426 54.320 54.840 -0.158 0.000 0.973 319 L CB 1.022 43.023 42.059 -0.096 0.000 1.319 319 L HN 0.155 nan 8.230 nan 0.000 0.455 320 D N 0.121 120.240 120.400 -0.467 0.000 2.535 320 D HA 0.098 4.738 4.640 -0.000 0.000 0.229 320 D C 1.391 177.267 176.300 -0.706 0.000 1.238 320 D CA 0.043 53.461 54.000 -0.970 0.000 0.824 320 D CB 0.701 41.227 40.800 -0.457 0.000 1.045 320 D HN 0.252 nan 8.370 nan 0.000 0.500 321 A N 1.066 123.639 122.820 -0.412 0.000 1.933 321 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 321 A C 2.266 179.753 177.584 -0.162 0.000 1.175 321 A CA 2.288 54.195 52.037 -0.217 0.000 0.628 321 A CB -1.165 17.753 19.000 -0.137 0.000 0.814 321 A HN 0.407 nan 8.150 nan 0.000 0.444 322 T N -3.386 111.047 114.554 -0.202 0.000 3.035 322 T HA -0.051 4.299 4.350 -0.000 0.000 0.268 322 T C 1.405 176.216 174.700 0.185 0.000 1.109 322 T CA 1.024 63.120 62.100 -0.008 0.000 1.119 322 T CB -0.549 68.346 68.868 0.046 0.000 0.900 322 T HN 0.228 nan 8.240 nan 0.000 0.503 323 F N 2.361 122.320 119.950 0.014 0.000 2.293 323 F HA 0.298 4.825 4.527 -0.000 0.000 0.300 323 F C 2.414 178.212 175.800 -0.002 0.000 1.086 323 F CA -0.057 57.951 58.000 0.014 0.000 1.375 323 F CB -1.217 37.790 39.000 0.011 0.000 1.045 323 F HN 0.418 nan 8.300 nan 0.000 0.516 324 G N -0.118 108.776 108.800 0.158 0.000 3.371 324 G HA2 0.339 4.299 3.960 -0.000 0.000 0.248 324 G HA3 0.339 4.299 3.960 -0.000 0.000 0.248 324 G C 0.337 175.269 174.900 0.053 0.000 1.161 324 G CA -0.144 45.004 45.100 0.081 0.000 0.796 324 G HN 0.087 nan 8.290 nan 0.000 0.539 325 L N -0.213 121.048 121.223 0.063 0.000 2.334 325 L HA 0.425 4.765 4.340 -0.000 0.000 0.275 325 L C 0.904 177.797 176.870 0.038 0.000 1.036 325 L CA -0.649 54.215 54.840 0.039 0.000 0.807 325 L CB 1.929 44.007 42.059 0.033 0.000 1.231 325 L HN 0.089 nan 8.230 nan 0.000 0.438 326 E N 0.027 120.241 120.200 0.023 0.000 2.250 326 E HA 0.022 4.372 4.350 -0.000 0.000 0.192 326 E C 0.281 176.889 176.600 0.012 0.000 0.986 326 E CA 0.521 56.931 56.400 0.017 0.000 0.849 326 E CB 0.742 30.448 29.700 0.011 0.000 0.797 326 E HN 0.617 nan 8.360 nan 0.000 0.482 327 T N -0.805 113.754 114.554 0.008 0.000 2.841 327 T HA 0.628 4.978 4.350 -0.000 0.000 0.296 327 T C -1.886 172.811 174.700 -0.006 0.000 1.166 327 T CA -0.587 61.512 62.100 -0.001 0.000 1.007 327 T CB 1.776 70.639 68.868 -0.008 0.000 1.253 327 T HN 0.021 nan 8.240 nan 0.000 0.511 328 A N 2.349 125.156 122.820 -0.020 0.000 2.350 328 A HA 0.758 5.078 4.320 -0.000 0.000 0.324 328 A C -1.802 175.747 177.584 -0.059 0.000 1.118 328 A CA -1.518 50.500 52.037 -0.032 0.000 0.783 328 A CB 1.230 20.209 19.000 -0.034 0.000 1.236 328 A HN 0.698 nan 8.150 nan 0.000 0.457 329 P HA 0.052 nan 4.420 nan 0.000 0.236 329 P C 0.210 177.424 177.300 -0.144 0.000 1.177 329 P CA 1.192 64.244 63.100 -0.079 0.000 0.773 329 P CB -0.216 31.457 31.700 -0.045 0.000 0.878 330 V N -5.067 114.749 119.914 -0.164 0.000 3.182 330 V HA 0.638 4.758 4.120 -0.000 0.000 0.308 330 V C -0.739 175.237 176.094 -0.196 0.000 1.240 330 V CA -0.840 61.310 62.300 -0.251 0.000 1.063 330 V CB 1.397 33.009 31.823 -0.351 0.000 1.076 330 V HN -0.257 nan 8.190 nan 0.000 0.446 331 T N 1.395 115.823 114.554 -0.210 0.000 2.829 331 T HA 0.787 5.137 4.350 -0.000 0.000 0.282 331 T C 0.312 174.951 174.700 -0.103 0.000 0.990 331 T CA 0.783 62.809 62.100 -0.124 0.000 1.028 331 T CB 0.631 69.446 68.868 -0.088 0.000 0.951 331 T HN 2.184 nan 8.240 nan 0.000 0.460 332 G N 1.521 110.290 108.800 -0.052 0.000 2.698 332 G HA2 0.370 4.330 3.960 -0.000 0.000 0.225 332 G HA3 0.370 4.330 3.960 -0.000 0.000 0.225 332 G C 0.237 175.133 174.900 -0.007 0.000 1.345 332 G CA -0.328 44.760 45.100 -0.019 0.000 0.871 332 G HN 1.863 nan 8.290 nan 0.000 0.540 333 G N -2.530 106.290 108.800 0.034 0.000 2.642 333 G HA2 0.197 4.156 3.960 -0.000 0.000 0.231 333 G HA3 0.197 4.156 3.960 -0.000 0.000 0.231 333 G C 0.308 175.243 174.900 0.059 0.000 1.338 333 G CA 0.398 45.536 45.100 0.064 0.000 0.883 333 G HN 2.078 nan 8.290 nan 0.000 0.570 334 V N 1.635 121.588 119.914 0.064 0.000 2.585 334 V HA 0.423 4.543 4.120 -0.000 0.000 0.296 334 V C 1.522 177.659 176.094 0.072 0.000 1.035 334 V CA 0.623 62.964 62.300 0.067 0.000 1.084 334 V CB 0.682 32.544 31.823 0.065 0.000 0.953 334 V HN 1.582 nan 8.190 nan 0.000 0.483 335 S N 5.209 120.959 115.700 0.084 0.000 2.634 335 S HA 0.324 4.794 4.470 -0.000 0.000 0.261 335 S C 0.644 175.327 174.600 0.139 0.000 1.271 335 S CA -0.555 57.694 58.200 0.080 0.000 0.985 335 S CB 0.699 63.932 63.200 0.055 0.000 0.968 335 S HN 0.366 nan 8.310 nan 0.000 0.568 336 L N 0.376 121.666 121.223 0.112 0.000 2.478 336 L HA 0.308 4.648 4.340 -0.000 0.000 0.223 336 L C 1.343 178.310 176.870 0.162 0.000 1.140 336 L CA 0.732 55.665 54.840 0.155 0.000 0.842 336 L CB -1.207 40.904 42.059 0.087 0.000 0.953 336 L HN 0.841 nan 8.230 nan 0.000 0.452 337 E N 1.248 121.491 120.200 0.072 0.000 2.414 337 E HA 0.198 4.548 4.350 -0.000 0.000 0.263 337 E C 0.059 176.479 176.600 -0.300 0.000 1.000 337 E CA -0.117 56.250 56.400 -0.054 0.000 0.914 337 E CB 0.755 30.422 29.700 -0.055 0.000 0.948 337 E HN 0.236 nan 8.360 nan 0.000 0.444 338 A N 6.078 128.606 122.820 -0.486 0.000 2.671 338 A HA 0.201 4.521 4.320 -0.000 0.000 0.306 338 A C -0.575 176.719 177.584 -0.484 0.000 1.473 338 A CA -0.286 51.128 52.037 -1.039 0.000 1.155 338 A CB -0.317 18.372 19.000 -0.517 0.000 1.123 338 A HN 0.567 nan 8.150 nan 0.000 0.545 339 K N 1.712 121.790 120.400 -0.535 0.000 2.469 339 K HA 0.632 4.952 4.320 -0.000 0.000 0.254 339 K C -2.993 173.309 176.600 -0.496 0.000 0.939 339 K CA -1.949 54.059 56.287 -0.465 0.000 0.812 339 K CB 1.915 34.254 32.500 -0.267 0.000 1.301 339 K HN 0.032 nan 8.250 nan 0.000 0.433 340 P HA -0.103 nan 4.420 nan 0.000 0.217 340 P C -0.086 177.129 177.300 -0.142 0.000 1.151 340 P CA 0.422 63.191 63.100 -0.550 0.000 0.828 340 P CB 0.216 31.523 31.700 -0.655 0.000 0.788 341 L N 0.471 121.598 121.223 -0.160 0.000 2.290 341 L HA 0.259 4.599 4.340 -0.000 0.000 0.284 341 L C -0.703 176.149 176.870 -0.030 0.000 1.078 341 L CA -0.122 54.670 54.840 -0.079 0.000 0.815 341 L CB -0.115 41.886 42.059 -0.097 0.000 1.162 341 L HN -0.176 nan 8.230 nan 0.000 0.435 342 L N 5.761 126.976 121.223 -0.013 0.000 2.324 342 L HA 0.467 4.807 4.340 -0.000 0.000 0.274 342 L C -0.243 176.595 176.870 -0.054 0.000 1.012 342 L CA -0.417 54.421 54.840 -0.002 0.000 0.859 342 L CB 0.989 43.060 42.059 0.021 0.000 1.224 342 L HN 0.602 nan 8.230 nan 0.000 0.429 343 E N 3.082 123.252 120.200 -0.050 0.000 2.200 343 E HA 0.239 4.589 4.350 -0.000 0.000 0.283 343 E C 0.507 177.069 176.600 -0.062 0.000 1.015 343 E CA -0.376 55.980 56.400 -0.073 0.000 0.819 343 E CB 2.216 31.885 29.700 -0.051 0.000 1.081 343 E HN 0.591 nan 8.360 nan 0.000 0.397 344 L N 2.425 123.582 121.223 -0.111 0.000 2.209 344 L HA 0.132 4.472 4.340 -0.000 0.000 0.207 344 L C 1.170 178.107 176.870 0.111 0.000 1.094 344 L CA 0.695 55.499 54.840 -0.061 0.000 0.790 344 L CB -0.480 41.425 42.059 -0.257 0.000 0.932 344 L HN 0.850 nan 8.230 nan 0.000 0.447 345 G N 0.328 109.197 108.800 0.114 0.000 2.760 345 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.246 345 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.246 345 G C 0.110 175.150 174.900 0.233 0.000 1.359 345 G CA -0.336 44.852 45.100 0.146 0.000 0.861 345 G HN 0.167 nan 8.290 nan 0.000 0.541 346 E N 0.070 120.362 120.200 0.153 0.000 2.481 346 E HA 0.397 4.747 4.350 -0.000 0.000 0.198 346 E C 1.529 178.178 176.600 0.082 0.000 1.027 346 E CA 0.589 57.062 56.400 0.122 0.000 0.900 346 E CB 0.583 30.334 29.700 0.086 0.000 0.993 346 E HN 1.026 nan 8.360 nan 0.000 0.482 347 A N 1.491 124.369 122.820 0.096 0.000 2.483 347 A HA 0.407 4.727 4.320 -0.000 0.000 0.238 347 A C 0.630 178.244 177.584 0.050 0.000 1.070 347 A CA 0.268 52.347 52.037 0.070 0.000 0.770 347 A CB 0.283 19.330 19.000 0.078 0.000 1.008 347 A HN 0.177 nan 8.150 nan 0.000 0.497 348 A N 1.750 124.587 122.820 0.028 0.000 2.466 348 A HA 0.541 4.861 4.320 -0.000 0.000 0.238 348 A C 1.599 179.175 177.584 -0.012 0.000 1.074 348 A CA 0.755 52.794 52.037 0.003 0.000 0.774 348 A CB -0.796 18.211 19.000 0.013 0.000 1.015 348 A HN 2.892 nan 8.150 nan 0.000 0.498 349 G N -0.203 108.566 108.800 -0.051 0.000 2.634 349 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.309 349 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.309 349 G C 0.807 175.587 174.900 -0.201 0.000 1.265 349 G CA 0.729 45.775 45.100 -0.090 0.000 0.998 349 G HN 1.196 nan 8.290 nan 0.000 0.551 350 L N 2.151 123.291 121.223 -0.139 0.000 2.478 350 L HA 0.334 4.674 4.340 -0.000 0.000 0.223 350 L C 2.343 179.227 176.870 0.023 0.000 1.140 350 L CA 0.981 55.725 54.840 -0.160 0.000 0.842 350 L CB -0.509 41.537 42.059 -0.021 0.000 0.953 350 L HN 1.921 nan 8.230 nan 0.000 0.452 351 G N 1.160 109.986 108.800 0.043 0.000 2.198 351 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 351 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 351 G C 0.040 174.971 174.900 0.052 0.000 1.042 351 G CA 0.037 45.185 45.100 0.079 0.000 0.791 351 G HN 0.312 nan 8.290 nan 0.000 0.502 352 I N 0.880 121.469 120.570 0.032 0.000 2.493 352 I HA 0.633 4.803 4.170 -0.000 0.000 0.298 352 I C 0.587 176.643 176.117 -0.102 0.000 0.998 352 I CA -0.389 60.865 61.300 -0.076 0.000 1.137 352 I CB 2.122 40.024 38.000 -0.163 0.000 1.310 352 I HN 0.348 nan 8.210 nan 0.000 0.445 353 S N 2.814 118.397 115.700 -0.194 0.000 2.697 353 S HA 0.472 4.942 4.470 -0.000 0.000 0.289 353 S C -0.446 174.038 174.600 -0.194 0.000 1.149 353 S CA -0.835 57.318 58.200 -0.078 0.000 0.850 353 S CB 1.543 64.771 63.200 0.046 0.000 1.151 353 S HN 0.688 nan 8.310 nan 0.000 0.491 354 H N 0.000 119.047 119.070 -0.039 0.000 2.539 354 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 354 H CA 0.000 56.036 56.048 -0.020 0.000 1.023 354 H CB 0.000 29.799 29.762 0.062 0.000 1.292 354 H HN 0.000 nan 8.280 nan 0.000 0.496