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 1sjm_1_B DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.605 177.584 0.035 0.000 1.274 4 A CA 0.000 52.074 52.037 0.062 0.000 0.836 4 A CB 0.000 19.063 19.000 0.105 0.000 0.831 5 T N -0.124 114.437 114.554 0.011 0.000 2.788 5 T HA 0.591 4.941 4.350 -0.000 0.000 0.287 5 T C 1.571 176.255 174.700 -0.027 0.000 1.007 5 T CA 0.326 62.423 62.100 -0.004 0.000 1.005 5 T CB 1.219 70.083 68.868 -0.007 0.000 1.012 5 T HN 2.024 nan 8.240 nan 0.000 0.530 6 A N 1.103 123.905 122.820 -0.031 0.000 1.908 6 A HA 0.087 4.407 4.320 -0.000 0.000 0.218 6 A C 2.666 180.214 177.584 -0.060 0.000 1.181 6 A CA 2.094 54.099 52.037 -0.052 0.000 0.627 6 A CB -1.617 17.360 19.000 -0.038 0.000 0.818 6 A HN 1.269 nan 8.150 nan 0.000 0.445 7 A N -0.416 122.379 122.820 -0.042 0.000 1.902 7 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 7 A C 1.922 179.477 177.584 -0.048 0.000 1.181 7 A CA 1.775 53.788 52.037 -0.041 0.000 0.623 7 A CB -0.511 18.473 19.000 -0.027 0.000 0.818 7 A HN 0.641 nan 8.150 nan 0.000 0.443 8 E N -0.335 119.839 120.200 -0.043 0.000 2.072 8 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 8 E C 1.842 178.398 176.600 -0.074 0.000 0.985 8 E CA 1.227 57.603 56.400 -0.040 0.000 0.801 8 E CB -0.261 29.429 29.700 -0.016 0.000 0.750 8 E HN 0.703 nan 8.360 nan 0.000 0.452 9 I N 0.996 121.492 120.570 -0.124 0.000 2.226 9 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 9 I C 2.442 178.437 176.117 -0.202 0.000 1.100 9 I CA 0.892 62.041 61.300 -0.251 0.000 1.374 9 I CB -0.262 37.501 38.000 -0.395 0.000 1.057 9 I HN 0.087 nan 8.210 nan 0.000 0.413 10 A N 0.650 123.386 122.820 -0.139 0.000 2.019 10 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 10 A C 2.403 179.937 177.584 -0.083 0.000 1.164 10 A CA 1.666 53.639 52.037 -0.106 0.000 0.644 10 A CB -0.603 18.350 19.000 -0.078 0.000 0.805 10 A HN 0.436 nan 8.150 nan 0.000 0.449 11 A N -0.782 121.995 122.820 -0.072 0.000 2.169 11 A HA 0.398 4.718 4.320 -0.000 0.000 0.212 11 A C 0.931 178.485 177.584 -0.050 0.000 1.153 11 A CA -0.149 51.857 52.037 -0.052 0.000 0.756 11 A CB -0.345 18.632 19.000 -0.039 0.000 0.813 11 A HN 0.440 nan 8.150 nan 0.000 0.471 12 L N 0.861 122.046 121.223 -0.065 0.000 2.467 12 L HA 0.209 4.549 4.340 -0.000 0.000 0.270 12 L C -2.131 174.711 176.870 -0.046 0.000 1.205 12 L CA -1.832 52.980 54.840 -0.047 0.000 0.828 12 L CB 0.124 42.154 42.059 -0.050 0.000 1.101 12 L HN 0.069 nan 8.230 nan 0.000 0.479 13 P HA 0.185 nan 4.420 nan 0.000 0.269 13 P C -0.982 176.292 177.300 -0.044 0.000 1.209 13 P CA -0.311 62.768 63.100 -0.036 0.000 0.776 13 P CB 0.587 32.271 31.700 -0.027 0.000 0.876 14 R N 1.482 121.950 120.500 -0.053 0.000 2.532 14 R HA 0.488 4.828 4.340 -0.000 0.000 0.295 14 R C -0.263 175.992 176.300 -0.074 0.000 0.968 14 R CA -0.440 55.619 56.100 -0.068 0.000 0.916 14 R CB 1.076 31.332 30.300 -0.073 0.000 1.124 14 R HN 0.431 nan 8.270 nan 0.000 0.463 15 Q N 2.230 121.970 119.800 -0.100 0.000 2.290 15 Q HA 0.313 4.653 4.340 -0.000 0.000 0.269 15 Q C -1.244 174.641 176.000 -0.193 0.000 1.016 15 Q CA -0.985 54.748 55.803 -0.116 0.000 0.754 15 Q CB 1.431 30.113 28.738 -0.093 0.000 1.247 15 Q HN 0.235 nan 8.270 nan 0.000 0.451 16 K N 2.528 122.824 120.400 -0.173 0.000 2.234 16 K HA 0.397 4.717 4.320 -0.000 0.000 0.282 16 K C -1.483 174.966 176.600 -0.251 0.000 1.039 16 K CA -0.209 55.947 56.287 -0.218 0.000 0.928 16 K CB 1.217 33.636 32.500 -0.135 0.000 1.039 16 K HN 0.363 nan 8.250 nan 0.000 0.470 17 V N 4.062 123.732 119.914 -0.406 0.000 2.513 17 V HA 0.309 4.429 4.120 -0.000 0.000 0.299 17 V C -0.628 175.339 176.094 -0.213 0.000 1.035 17 V CA -0.902 61.169 62.300 -0.381 0.000 0.889 17 V CB 1.641 33.019 31.823 -0.742 0.000 0.988 17 V HN 0.743 nan 8.190 nan 0.000 0.440 18 E N 3.721 123.865 120.200 -0.092 0.000 2.130 18 E HA 0.468 4.818 4.350 -0.000 0.000 0.284 18 E C -0.520 176.116 176.600 0.060 0.000 1.018 18 E CA -0.077 56.324 56.400 0.000 0.000 0.817 18 E CB 1.006 30.720 29.700 0.023 0.000 1.078 18 E HN 0.485 nan 8.360 nan 0.000 0.396 19 L N 2.822 124.111 121.223 0.109 0.000 2.452 19 L HA 0.333 4.673 4.340 -0.000 0.000 0.267 19 L C 0.132 177.115 176.870 0.189 0.000 1.188 19 L CA -0.528 54.421 54.840 0.181 0.000 0.821 19 L CB 0.455 42.626 42.059 0.186 0.000 1.102 19 L HN 0.338 nan 8.230 nan 0.000 0.470 20 V N -2.103 117.957 119.914 0.243 0.000 2.960 20 V HA 0.525 4.645 4.120 -0.000 0.000 0.315 20 V C -0.749 175.491 176.094 0.244 0.000 1.087 20 V CA -1.095 61.338 62.300 0.221 0.000 0.982 20 V CB 1.990 33.950 31.823 0.228 0.000 1.039 20 V HN 0.521 nan 8.190 nan 0.000 0.437 21 D N 2.907 123.448 120.400 0.235 0.000 2.350 21 D HA 0.409 5.049 4.640 -0.000 0.000 0.249 21 D C -2.514 173.952 176.300 0.277 0.000 1.119 21 D CA -1.146 52.992 54.000 0.231 0.000 0.886 21 D CB 1.230 42.147 40.800 0.195 0.000 1.195 21 D HN 0.505 nan 8.370 nan 0.000 0.437 22 P HA 0.042 nan 4.420 nan 0.000 0.267 22 P C -1.883 175.414 177.300 -0.004 0.000 1.200 22 P CA -0.809 62.356 63.100 0.109 0.000 0.772 22 P CB 0.189 31.902 31.700 0.021 0.000 0.855 23 P HA 0.075 nan 4.420 nan 0.000 0.257 23 P C -0.266 176.947 177.300 -0.146 0.000 1.281 23 P CA 0.219 63.176 63.100 -0.239 0.000 0.826 23 P CB 0.119 31.576 31.700 -0.404 0.000 1.237 24 F N 0.057 120.119 119.950 0.187 0.000 2.403 24 F HA 0.263 4.790 4.527 0.000 0.000 0.320 24 F C 1.112 177.001 175.800 0.148 0.000 1.176 24 F CA -0.472 57.617 58.000 0.148 0.000 1.206 24 F CB 0.461 39.532 39.000 0.117 0.000 1.235 24 F HN -0.358 nan 8.300 nan 0.000 0.565 25 V N 0.467 120.563 119.914 0.304 0.000 2.709 25 V HA 0.198 4.318 4.120 -0.000 0.000 0.308 25 V C -0.129 176.088 176.094 0.205 0.000 1.062 25 V CA -1.091 61.327 62.300 0.197 0.000 0.901 25 V CB 1.504 33.387 31.823 0.099 0.000 1.003 25 V HN 0.794 nan 8.190 nan 0.000 0.425 26 H N 2.912 122.129 119.070 0.245 0.000 2.836 26 H HA 0.455 5.011 4.556 0.000 0.000 0.368 26 H C 0.228 175.737 175.328 0.303 0.000 1.164 26 H CA 0.085 56.274 56.048 0.235 0.000 1.425 26 H CB 0.909 30.809 29.762 0.230 0.000 1.414 26 H HN 0.797 nan 8.280 nan 0.000 0.614 27 A N 3.489 126.491 122.820 0.304 0.000 2.540 27 A HA 0.192 4.512 4.320 -0.000 0.000 0.239 27 A C 0.188 177.940 177.584 0.280 0.000 1.061 27 A CA 0.400 52.545 52.037 0.180 0.000 0.758 27 A CB -0.323 18.750 19.000 0.122 0.000 0.991 27 A HN 1.054 nan 8.150 nan 0.000 0.502 28 H N -0.535 118.581 119.070 0.078 0.000 2.948 28 H HA 0.672 5.227 4.556 -0.000 0.000 0.315 28 H C -1.065 174.318 175.328 0.092 0.000 1.360 28 H CA -0.278 55.834 56.048 0.107 0.000 1.125 28 H CB 0.787 30.576 29.762 0.045 0.000 1.844 28 H HN 0.787 nan 8.280 nan 0.000 0.529 29 S N 0.122 115.951 115.700 0.216 0.000 2.472 29 S HA 0.213 4.683 4.470 -0.000 0.000 0.303 29 S C 0.648 175.415 174.600 0.278 0.000 1.099 29 S CA -0.769 57.497 58.200 0.110 0.000 1.077 29 S CB 2.822 66.057 63.200 0.058 0.000 1.031 29 S HN 0.715 nan 8.310 nan 0.000 0.487 30 Q N 1.067 120.927 119.800 0.101 0.000 2.046 30 Q HA 0.026 4.366 4.340 -0.000 0.000 0.200 30 Q C 0.156 176.291 176.000 0.224 0.000 0.975 30 Q CA 1.095 56.965 55.803 0.112 0.000 0.836 30 Q CB -0.118 28.504 28.738 -0.193 0.000 0.896 30 Q HN 0.665 nan 8.270 nan 0.000 0.428 31 V N 1.563 121.518 119.914 0.069 0.000 2.546 31 V HA 0.270 4.390 4.120 -0.000 0.000 0.284 31 V C 0.044 176.044 176.094 -0.157 0.000 1.050 31 V CA -0.642 61.661 62.300 0.006 0.000 0.981 31 V CB 1.011 32.816 31.823 -0.029 0.000 0.990 31 V HN 0.273 nan 8.190 nan 0.000 0.474 32 A N 4.810 127.383 122.820 -0.410 0.000 2.540 32 A HA 0.213 4.533 4.320 -0.000 0.000 0.239 32 A C 0.405 177.822 177.584 -0.279 0.000 1.061 32 A CA -0.096 51.541 52.037 -0.667 0.000 0.758 32 A CB -0.066 18.606 19.000 -0.547 0.000 0.991 32 A HN 0.867 nan 8.150 nan 0.000 0.502 33 E N 1.942 122.011 120.200 -0.217 0.000 2.055 33 E HA 0.480 4.830 4.350 -0.000 0.000 0.274 33 E C 0.637 177.185 176.600 -0.088 0.000 0.949 33 E CA 0.278 56.612 56.400 -0.110 0.000 0.775 33 E CB 0.784 30.443 29.700 -0.068 0.000 1.097 33 E HN 1.353 nan 8.360 nan 0.000 0.404 34 G N 2.621 111.378 108.800 -0.072 0.000 2.681 34 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.220 34 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.220 34 G C 0.276 175.146 174.900 -0.050 0.000 1.353 34 G CA -0.711 44.358 45.100 -0.051 0.000 0.872 34 G HN 0.702 nan 8.290 nan 0.000 0.557 35 G N -0.238 108.545 108.800 -0.030 0.000 2.563 35 G HA2 0.678 4.638 3.960 -0.000 0.000 0.283 35 G HA3 0.678 4.638 3.960 -0.000 0.000 0.283 35 G C -2.163 172.734 174.900 -0.004 0.000 1.309 35 G CA -0.257 44.833 45.100 -0.016 0.000 1.022 35 G HN 0.709 nan 8.290 nan 0.000 0.501 36 P HA 0.150 nan 4.420 nan 0.000 0.265 36 P C -0.441 176.896 177.300 0.062 0.000 1.187 36 P CA 0.527 63.656 63.100 0.049 0.000 0.766 36 P CB 0.504 32.255 31.700 0.085 0.000 0.820 37 K N 0.921 121.364 120.400 0.073 0.000 2.395 37 K HA 0.515 4.835 4.320 -0.000 0.000 0.247 37 K C -1.113 175.541 176.600 0.090 0.000 0.973 37 K CA -1.148 55.170 56.287 0.052 0.000 0.828 37 K CB 2.039 34.548 32.500 0.015 0.000 1.272 37 K HN 0.022 nan 8.250 nan 0.000 0.439 38 V N 2.585 122.515 119.914 0.028 0.000 2.353 38 V HA 0.134 4.254 4.120 -0.000 0.000 0.264 38 V C -0.293 175.765 176.094 -0.060 0.000 1.049 38 V CA -0.708 61.592 62.300 0.001 0.000 0.896 38 V CB 1.012 32.791 31.823 -0.073 0.000 1.025 38 V HN 0.405 nan 8.190 nan 0.000 0.475 39 V N 5.406 125.276 119.914 -0.073 0.000 2.383 39 V HA 0.347 4.467 4.120 -0.000 0.000 0.275 39 V C 0.221 176.136 176.094 -0.298 0.000 1.036 39 V CA -0.597 61.590 62.300 -0.188 0.000 0.889 39 V CB 1.190 32.943 31.823 -0.116 0.000 0.985 39 V HN 0.871 nan 8.190 nan 0.000 0.459 40 E N 4.530 124.475 120.200 -0.426 0.000 2.156 40 E HA 0.606 4.956 4.350 -0.000 0.000 0.279 40 E C -1.391 174.880 176.600 -0.548 0.000 0.965 40 E CA -0.259 55.945 56.400 -0.328 0.000 0.789 40 E CB 1.665 31.246 29.700 -0.198 0.000 1.098 40 E HN 0.545 nan 8.360 nan 0.000 0.397 41 F N 0.555 120.460 119.950 -0.075 0.000 2.563 41 F HA 0.437 4.964 4.527 0.000 0.000 0.316 41 F C 0.234 176.014 175.800 -0.034 0.000 1.076 41 F CA -0.733 57.227 58.000 -0.067 0.000 0.921 41 F CB 2.405 41.361 39.000 -0.074 0.000 1.209 41 F HN 0.153 nan 8.300 nan 0.000 0.462 42 T N 3.621 118.278 114.554 0.172 0.000 2.848 42 T HA 0.653 5.003 4.350 -0.000 0.000 0.285 42 T C -0.636 174.134 174.700 0.116 0.000 0.995 42 T CA -0.648 61.520 62.100 0.114 0.000 0.970 42 T CB 1.188 70.097 68.868 0.070 0.000 0.976 42 T HN 0.402 nan 8.240 nan 0.000 0.441 43 M N 2.796 122.460 119.600 0.106 0.000 2.393 43 M HA 0.505 4.985 4.480 -0.000 0.000 0.299 43 M C -1.092 175.283 176.300 0.125 0.000 1.103 43 M CA -1.028 54.343 55.300 0.119 0.000 0.910 43 M CB 2.534 35.208 32.600 0.123 0.000 1.659 43 M HN 0.235 nan 8.290 nan 0.000 0.445 44 V N 4.076 124.056 119.914 0.110 0.000 2.427 44 V HA 0.446 4.566 4.120 -0.000 0.000 0.286 44 V C -0.019 176.117 176.094 0.070 0.000 1.034 44 V CA -0.624 61.726 62.300 0.083 0.000 0.893 44 V CB 1.598 33.457 31.823 0.060 0.000 0.982 44 V HN 0.695 nan 8.190 nan 0.000 0.452 45 I N 4.626 125.210 120.570 0.023 0.000 2.441 45 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 45 I C 0.207 176.262 176.117 -0.103 0.000 1.049 45 I CA 0.052 61.288 61.300 -0.108 0.000 1.381 45 I CB 0.637 38.489 38.000 -0.247 0.000 1.409 45 I HN 0.526 nan 8.210 nan 0.000 0.523 46 E N 6.415 126.541 120.200 -0.123 0.000 2.185 46 E HA 0.283 4.633 4.350 -0.000 0.000 0.261 46 E C -0.965 175.564 176.600 -0.118 0.000 0.879 46 E CA -0.578 55.773 56.400 -0.081 0.000 0.756 46 E CB 1.599 31.280 29.700 -0.031 0.000 1.152 46 E HN 0.494 nan 8.360 nan 0.000 0.416 47 E N 3.044 123.190 120.200 -0.089 0.000 2.217 47 E HA 0.143 4.493 4.350 -0.000 0.000 0.279 47 E C -0.120 176.472 176.600 -0.013 0.000 1.068 47 E CA 0.069 56.431 56.400 -0.064 0.000 0.882 47 E CB 0.572 30.259 29.700 -0.023 0.000 1.039 47 E HN 0.291 nan 8.360 nan 0.000 0.418 48 K N 1.868 122.264 120.400 -0.007 0.000 2.542 48 K HA 0.391 4.711 4.320 -0.000 0.000 0.259 48 K C -1.044 175.550 176.600 -0.011 0.000 0.932 48 K CA -1.069 55.222 56.287 0.006 0.000 0.820 48 K CB 1.609 34.100 32.500 -0.015 0.000 1.345 48 K HN 0.042 nan 8.250 nan 0.000 0.432 49 K N 2.891 123.275 120.400 -0.027 0.000 2.379 49 K HA 0.264 4.584 4.320 -0.000 0.000 0.284 49 K C 0.123 176.645 176.600 -0.130 0.000 1.044 49 K CA -0.231 55.966 56.287 -0.150 0.000 0.974 49 K CB 0.266 32.673 32.500 -0.155 0.000 0.962 49 K HN 0.609 nan 8.250 nan 0.000 0.474 50 I N -1.297 119.166 120.570 -0.178 0.000 2.892 50 I HA 0.505 4.675 4.170 -0.000 0.000 0.306 50 I C -0.714 175.285 176.117 -0.197 0.000 1.078 50 I CA -1.351 59.859 61.300 -0.150 0.000 1.032 50 I CB 1.879 39.805 38.000 -0.123 0.000 1.229 50 I HN 0.097 nan 8.210 nan 0.000 0.435 51 V N 4.797 124.621 119.914 -0.150 0.000 2.435 51 V HA 0.312 4.432 4.120 -0.000 0.000 0.290 51 V C 0.822 176.823 176.094 -0.156 0.000 1.030 51 V CA -0.360 61.846 62.300 -0.157 0.000 0.881 51 V CB 1.517 33.281 31.823 -0.100 0.000 0.983 51 V HN 0.818 nan 8.190 nan 0.000 0.445 52 I N 0.444 120.886 120.570 -0.212 0.000 4.082 52 I HA 0.476 4.646 4.170 -0.000 0.000 0.337 52 I C 0.051 176.134 176.117 -0.056 0.000 1.352 52 I CA -0.089 61.103 61.300 -0.180 0.000 1.097 52 I CB 0.565 38.323 38.000 -0.404 0.000 1.048 52 I HN 0.670 nan 8.210 nan 0.000 0.393 53 D N -1.341 119.032 120.400 -0.045 0.000 2.643 53 D HA 0.187 4.827 4.640 -0.000 0.000 0.283 53 D C -0.264 176.034 176.300 -0.003 0.000 1.242 53 D CA -0.543 53.462 54.000 0.009 0.000 0.863 53 D CB 0.586 41.433 40.800 0.079 0.000 1.382 53 D HN -0.217 nan 8.370 nan 0.000 0.444 54 D N -0.505 119.899 120.400 0.006 0.000 2.269 54 D HA 0.091 4.731 4.640 -0.000 0.000 0.208 54 D C 1.809 178.116 176.300 0.011 0.000 0.963 54 D CA 1.426 55.428 54.000 0.004 0.000 0.864 54 D CB -0.246 40.557 40.800 0.005 0.000 0.936 54 D HN 0.506 nan 8.370 nan 0.000 0.505 55 A N -0.201 122.636 122.820 0.028 0.000 2.119 55 A HA 0.311 4.631 4.320 -0.000 0.000 0.217 55 A C 1.857 179.455 177.584 0.023 0.000 1.153 55 A CA 1.377 53.438 52.037 0.039 0.000 0.692 55 A CB -0.240 18.810 19.000 0.083 0.000 0.799 55 A HN 0.277 nan 8.150 nan 0.000 0.458 56 G N -1.883 106.917 108.800 0.001 0.000 2.134 56 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.209 56 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.209 56 G C 0.265 175.136 174.900 -0.049 0.000 0.993 56 G CA 0.158 45.243 45.100 -0.025 0.000 0.669 56 G HN 0.570 nan 8.290 nan 0.000 0.519 57 T N 1.729 116.249 114.554 -0.057 0.000 2.908 57 T HA 0.382 4.732 4.350 -0.000 0.000 0.301 57 T C 0.453 175.017 174.700 -0.227 0.000 1.019 57 T CA 0.688 62.708 62.100 -0.133 0.000 1.152 57 T CB 0.872 69.587 68.868 -0.255 0.000 0.966 57 T HN 0.487 nan 8.240 nan 0.000 0.540 58 E N 1.550 121.619 120.200 -0.218 0.000 2.212 58 E HA 0.620 4.970 4.350 -0.000 0.000 0.270 58 E C -0.878 175.517 176.600 -0.342 0.000 0.956 58 E CA -0.932 55.306 56.400 -0.269 0.000 0.825 58 E CB 1.865 31.427 29.700 -0.231 0.000 1.167 58 E HN 0.230 nan 8.360 nan 0.000 0.400 59 V N 2.006 121.673 119.914 -0.413 0.000 2.789 59 V HA 0.122 4.242 4.120 -0.000 0.000 0.311 59 V C -0.607 175.270 176.094 -0.362 0.000 1.073 59 V CA -0.889 61.170 62.300 -0.402 0.000 0.921 59 V CB 1.881 33.306 31.823 -0.665 0.000 1.009 59 V HN 0.685 nan 8.190 nan 0.000 0.426 60 H N 3.524 122.540 119.070 -0.090 0.000 3.109 60 H HA 0.443 4.999 4.556 -0.000 0.000 0.266 60 H C 0.467 175.716 175.328 -0.132 0.000 1.334 60 H CA 0.182 56.185 56.048 -0.076 0.000 1.456 60 H CB 0.821 30.572 29.762 -0.019 0.000 1.587 60 H HN 0.780 nan 8.280 nan 0.000 0.500 61 A N 3.903 126.683 122.820 -0.066 0.000 2.351 61 A HA 0.416 4.736 4.320 -0.000 0.000 0.257 61 A C 0.458 177.965 177.584 -0.129 0.000 1.087 61 A CA -0.367 51.624 52.037 -0.076 0.000 0.798 61 A CB 0.429 19.400 19.000 -0.048 0.000 1.033 61 A HN 0.703 nan 8.150 nan 0.000 0.488 62 M N 2.096 121.578 119.600 -0.196 0.000 2.018 62 M HA 0.468 4.948 4.480 -0.000 0.000 0.311 62 M C -0.275 175.832 176.300 -0.322 0.000 0.928 62 M CA 0.041 55.149 55.300 -0.320 0.000 0.911 62 M CB 1.620 33.955 32.600 -0.442 0.000 1.447 62 M HN 0.716 nan 8.290 nan 0.000 0.407 63 A N 3.281 125.935 122.820 -0.278 0.000 2.310 63 A HA 0.748 5.068 4.320 -0.000 0.000 0.304 63 A C -0.865 176.644 177.584 -0.125 0.000 1.231 63 A CA -0.541 51.407 52.037 -0.148 0.000 0.799 63 A CB 0.358 19.331 19.000 -0.046 0.000 1.162 63 A HN 0.667 nan 8.150 nan 0.000 0.486 64 F N 2.218 122.168 119.950 -0.001 0.000 2.602 64 F HA 0.093 4.620 4.527 -0.000 0.000 0.385 64 F C 1.478 177.311 175.800 0.055 0.000 1.063 64 F CA 1.391 59.414 58.000 0.037 0.000 1.233 64 F CB 0.084 39.167 39.000 0.139 0.000 1.067 64 F HN 0.844 nan 8.300 nan 0.000 0.564 65 N N 1.966 120.803 118.700 0.228 0.000 2.753 65 N HA -0.226 4.514 4.740 -0.000 0.000 0.251 65 N C 0.981 176.559 175.510 0.113 0.000 1.097 65 N CA 1.372 54.516 53.050 0.157 0.000 0.786 65 N CB -1.083 37.510 38.487 0.177 0.000 1.137 65 N HN 1.145 nan 8.380 nan 0.000 0.566 66 G N -2.508 106.340 108.800 0.080 0.000 2.162 66 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 66 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 66 G C 0.132 175.066 174.900 0.057 0.000 0.976 66 G CA 1.426 46.555 45.100 0.048 0.000 0.655 66 G HN 1.381 nan 8.290 nan 0.000 0.533 67 T N -2.810 111.797 114.554 0.089 0.000 2.924 67 T HA 0.728 5.078 4.350 -0.000 0.000 0.291 67 T C -0.640 174.111 174.700 0.087 0.000 1.045 67 T CA -0.527 61.624 62.100 0.084 0.000 1.015 67 T CB 3.020 71.951 68.868 0.104 0.000 1.103 67 T HN 0.826 nan 8.240 nan 0.000 0.496 68 V N 3.867 123.819 119.914 0.062 0.000 2.376 68 V HA 0.480 4.600 4.120 -0.000 0.000 0.287 68 V C -2.071 174.023 176.094 -0.000 0.000 1.015 68 V CA -1.868 60.461 62.300 0.049 0.000 0.834 68 V CB 1.360 33.233 31.823 0.083 0.000 1.001 68 V HN 0.848 nan 8.190 nan 0.000 0.428 69 P HA 0.203 nan 4.420 nan 0.000 0.275 69 P C 0.397 177.770 177.300 0.121 0.000 1.266 69 P CA 0.041 63.147 63.100 0.011 0.000 0.793 69 P CB 0.869 32.537 31.700 -0.053 0.000 1.074 70 G N 0.675 109.589 108.800 0.191 0.000 2.664 70 G HA2 0.260 4.220 3.960 -0.000 0.000 0.242 70 G HA3 0.260 4.220 3.960 -0.000 0.000 0.242 70 G C -2.252 172.833 174.900 0.309 0.000 1.225 70 G CA -0.818 44.465 45.100 0.304 0.000 0.849 70 G HN 0.430 nan 8.290 nan 0.000 0.581 71 P HA 0.135 nan 4.420 nan 0.000 0.274 71 P C -0.414 177.015 177.300 0.215 0.000 1.237 71 P CA -0.609 62.657 63.100 0.278 0.000 0.793 71 P CB 1.183 33.018 31.700 0.224 0.000 0.977 72 L N 2.630 123.930 121.223 0.129 0.000 2.313 72 L HA 0.245 4.585 4.340 -0.000 0.000 0.282 72 L C 0.300 177.194 176.870 0.041 0.000 1.092 72 L CA 0.219 55.009 54.840 -0.083 0.000 0.831 72 L CB -0.235 41.681 42.059 -0.238 0.000 1.159 72 L HN 0.295 nan 8.230 nan 0.000 0.442 73 M N 5.050 124.608 119.600 -0.069 0.000 2.264 73 M HA 0.454 4.934 4.480 -0.000 0.000 0.352 73 M C -0.950 175.354 176.300 0.007 0.000 1.173 73 M CA -0.614 54.558 55.300 -0.214 0.000 1.075 73 M CB 1.651 33.737 32.600 -0.857 0.000 1.621 73 M HN 0.266 nan 8.290 nan 0.000 0.457 74 V N 4.371 124.493 119.914 0.347 0.000 2.487 74 V HA 0.711 4.831 4.120 -0.000 0.000 0.298 74 V C -0.248 175.983 176.094 0.228 0.000 1.028 74 V CA -0.721 61.630 62.300 0.085 0.000 0.860 74 V CB 1.632 33.258 31.823 -0.329 0.000 0.991 74 V HN 0.765 nan 8.190 nan 0.000 0.427 75 V N 1.818 121.763 119.914 0.052 0.000 3.156 75 V HA 0.749 4.869 4.120 -0.000 0.000 0.310 75 V C -1.019 174.994 176.094 -0.135 0.000 1.234 75 V CA -0.865 61.471 62.300 0.061 0.000 1.065 75 V CB 2.293 34.152 31.823 0.059 0.000 1.088 75 V HN 0.825 nan 8.190 nan 0.000 0.451 76 H N -0.209 118.888 119.070 0.045 0.000 2.616 76 H HA 0.557 5.113 4.556 -0.000 0.000 0.353 76 H C -0.172 175.158 175.328 0.003 0.000 1.170 76 H CA -0.271 55.799 56.048 0.037 0.000 1.212 76 H CB 1.286 31.067 29.762 0.032 0.000 1.653 76 H HN 0.902 nan 8.280 nan 0.000 0.537 77 Q N 1.358 121.233 119.800 0.126 0.000 2.283 77 Q HA -0.103 4.237 4.340 -0.000 0.000 0.301 77 Q C -0.354 175.650 176.000 0.006 0.000 1.063 77 Q CA 0.607 56.443 55.803 0.054 0.000 0.952 77 Q CB 0.154 28.936 28.738 0.074 0.000 1.166 77 Q HN 0.734 nan 8.270 nan 0.000 0.381 78 D N 1.598 121.948 120.400 -0.083 0.000 2.946 78 D HA -0.170 4.470 4.640 -0.000 0.000 0.202 78 D C -0.792 175.371 176.300 -0.227 0.000 1.068 78 D CA 1.141 55.039 54.000 -0.170 0.000 1.011 78 D CB -0.611 40.136 40.800 -0.088 0.000 1.105 78 D HN 0.613 nan 8.370 nan 0.000 0.425 79 D N -0.602 119.710 120.400 -0.148 0.000 2.363 79 D HA 0.188 4.828 4.640 -0.000 0.000 0.240 79 D C 0.471 176.543 176.300 -0.379 0.000 1.236 79 D CA 0.359 54.285 54.000 -0.125 0.000 0.927 79 D CB 0.218 41.007 40.800 -0.017 0.000 1.150 79 D HN 0.075 nan 8.370 nan 0.000 0.458 80 Y N -0.054 120.153 120.300 -0.155 0.000 2.360 80 Y HA 0.384 4.934 4.550 0.000 0.000 0.337 80 Y C 0.244 175.943 175.900 -0.335 0.000 1.039 80 Y CA -0.785 57.157 58.100 -0.264 0.000 1.109 80 Y CB 1.245 39.595 38.460 -0.183 0.000 1.201 80 Y HN 0.108 nan 8.280 nan 0.000 0.458 81 L N 3.672 124.584 121.223 -0.519 0.000 2.272 81 L HA 0.452 4.792 4.340 -0.000 0.000 0.289 81 L C -0.581 176.071 176.870 -0.365 0.000 1.032 81 L CA -0.369 54.175 54.840 -0.492 0.000 0.810 81 L CB 0.875 42.364 42.059 -0.950 0.000 1.205 81 L HN 0.724 nan 8.230 nan 0.000 0.422 82 E N 5.136 125.272 120.200 -0.106 0.000 2.141 82 E HA 0.298 4.648 4.350 -0.000 0.000 0.259 82 E C -1.577 175.051 176.600 0.046 0.000 0.883 82 E CA -0.785 55.588 56.400 -0.045 0.000 0.744 82 E CB 1.442 31.113 29.700 -0.048 0.000 1.150 82 E HN 0.499 nan 8.360 nan 0.000 0.420 83 L N 4.119 125.387 121.223 0.075 0.000 2.282 83 L HA 0.446 4.786 4.340 -0.000 0.000 0.288 83 L C -0.723 176.212 176.870 0.109 0.000 1.033 83 L CA -0.033 54.889 54.840 0.138 0.000 0.807 83 L CB 1.799 43.976 42.059 0.196 0.000 1.209 83 L HN 0.372 nan 8.230 nan 0.000 0.423 84 T N 6.530 121.141 114.554 0.096 0.000 2.728 84 T HA 0.452 4.802 4.350 -0.000 0.000 0.296 84 T C -0.597 174.160 174.700 0.094 0.000 0.940 84 T CA -0.041 62.107 62.100 0.080 0.000 1.013 84 T CB 0.418 69.321 68.868 0.058 0.000 0.912 84 T HN 0.446 nan 8.240 nan 0.000 0.484 85 L N 5.777 127.061 121.223 0.101 0.000 2.313 85 L HA 0.665 5.005 4.340 -0.000 0.000 0.283 85 L C -1.088 175.846 176.870 0.107 0.000 1.013 85 L CA -0.523 54.389 54.840 0.119 0.000 0.816 85 L CB 0.838 42.983 42.059 0.143 0.000 1.236 85 L HN 0.596 nan 8.230 nan 0.000 0.419 86 I N 4.499 125.131 120.570 0.103 0.000 2.436 86 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 86 I C -0.565 175.602 176.117 0.083 0.000 1.010 86 I CA -0.593 60.757 61.300 0.083 0.000 1.098 86 I CB 1.802 39.843 38.000 0.067 0.000 1.266 86 I HN 0.543 nan 8.210 nan 0.000 0.434 87 N N 8.268 127.019 118.700 0.085 0.000 2.707 87 N HA 0.416 5.156 4.740 -0.000 0.000 0.235 87 N C -2.733 172.820 175.510 0.073 0.000 1.028 87 N CA -2.171 50.936 53.050 0.096 0.000 0.906 87 N CB 1.073 39.645 38.487 0.142 0.000 1.131 87 N HN 0.131 nan 8.380 nan 0.000 0.509 88 P HA 0.057 nan 4.420 nan 0.000 0.269 88 P C 0.516 177.843 177.300 0.044 0.000 1.215 88 P CA 0.020 63.147 63.100 0.044 0.000 0.780 88 P CB 0.537 32.258 31.700 0.035 0.000 0.898 89 E N 0.067 120.288 120.200 0.035 0.000 2.409 89 E HA -0.153 4.197 4.350 -0.000 0.000 0.198 89 E C 0.837 177.454 176.600 0.028 0.000 1.024 89 E CA 1.366 57.784 56.400 0.031 0.000 0.861 89 E CB -0.916 28.799 29.700 0.025 0.000 0.788 89 E HN 0.475 nan 8.360 nan 0.000 0.521 90 T N -1.474 113.097 114.554 0.028 0.000 3.035 90 T HA -0.022 4.328 4.350 -0.000 0.000 0.268 90 T C 0.842 175.560 174.700 0.029 0.000 1.109 90 T CA 0.038 62.153 62.100 0.025 0.000 1.119 90 T CB -0.218 68.664 68.868 0.023 0.000 0.900 90 T HN -0.030 nan 8.240 nan 0.000 0.503 91 N N 2.049 120.773 118.700 0.039 0.000 2.381 91 N HA 0.252 4.992 4.740 -0.000 0.000 0.254 91 N C 1.438 176.973 175.510 0.042 0.000 1.264 91 N CA 0.570 53.651 53.050 0.053 0.000 0.942 91 N CB 1.328 39.874 38.487 0.098 0.000 1.190 91 N HN 0.486 nan 8.380 nan 0.000 0.495 92 T N -2.884 111.692 114.554 0.037 0.000 2.969 92 T HA 0.328 4.678 4.350 -0.000 0.000 0.250 92 T C 0.707 175.404 174.700 -0.007 0.000 1.021 92 T CA 0.107 62.215 62.100 0.014 0.000 1.003 92 T CB 0.064 68.937 68.868 0.009 0.000 1.040 92 T HN 0.210 nan 8.240 nan 0.000 0.492 93 L N 1.669 122.869 121.223 -0.039 0.000 2.330 93 L HA 0.593 4.933 4.340 -0.000 0.000 0.271 93 L C 0.224 176.918 176.870 -0.293 0.000 1.013 93 L CA -1.386 53.361 54.840 -0.155 0.000 0.816 93 L CB 1.873 43.796 42.059 -0.226 0.000 1.287 93 L HN 0.150 nan 8.230 nan 0.000 0.435 94 M N 2.278 121.744 119.600 -0.224 0.000 2.238 94 M HA 0.230 4.710 4.480 -0.000 0.000 0.347 94 M C -0.973 175.100 176.300 -0.378 0.000 1.173 94 M CA 0.570 55.753 55.300 -0.194 0.000 1.147 94 M CB 0.120 32.671 32.600 -0.083 0.000 1.547 94 M HN 0.541 nan 8.290 nan 0.000 0.455 95 H N 2.721 121.838 119.070 0.079 0.000 2.949 95 H HA 0.595 5.151 4.556 -0.000 0.000 0.356 95 H C -0.899 174.470 175.328 0.069 0.000 1.212 95 H CA -0.680 55.417 56.048 0.082 0.000 1.136 95 H CB 1.855 31.644 29.762 0.045 0.000 1.869 95 H HN 0.793 nan 8.280 nan 0.000 0.556 96 N N 0.319 119.158 118.700 0.232 0.000 3.439 96 N HA 0.389 5.129 4.740 -0.000 0.000 0.313 96 N C -1.489 174.160 175.510 0.231 0.000 1.598 96 N CA -0.698 52.460 53.050 0.181 0.000 0.830 96 N CB 1.868 40.417 38.487 0.104 0.000 1.849 96 N HN 0.621 nan 8.380 nan 0.000 0.598 97 I N -0.605 120.043 120.570 0.130 0.000 2.692 97 I HA 0.350 4.520 4.170 -0.000 0.000 0.293 97 I C -1.855 174.197 176.117 -0.109 0.000 1.200 97 I CA -0.504 60.801 61.300 0.008 0.000 1.036 97 I CB 1.918 39.807 38.000 -0.184 0.000 1.258 97 I HN 0.602 nan 8.210 nan 0.000 0.421 98 D N 7.196 127.452 120.400 -0.241 0.000 2.414 98 D HA 0.322 4.962 4.640 -0.000 0.000 0.232 98 D C -1.471 174.629 176.300 -0.333 0.000 1.070 98 D CA -0.075 53.778 54.000 -0.245 0.000 0.839 98 D CB 0.773 41.375 40.800 -0.330 0.000 1.079 98 D HN 0.196 nan 8.370 nan 0.000 0.521 99 F N 2.997 122.816 119.950 -0.218 0.000 2.404 99 F HA 0.243 4.770 4.527 -0.000 0.000 0.358 99 F C 1.914 177.617 175.800 -0.162 0.000 1.120 99 F CA -0.475 57.378 58.000 -0.245 0.000 1.144 99 F CB 1.019 39.687 39.000 -0.552 0.000 1.133 99 F HN 0.511 nan 8.300 nan 0.000 0.495 100 H N 1.982 121.055 119.070 0.005 0.000 2.518 100 H HA -0.123 4.433 4.556 -0.000 0.000 0.289 100 H C 1.913 177.181 175.328 -0.100 0.000 1.051 100 H CA 0.580 56.653 56.048 0.042 0.000 1.280 100 H CB 0.435 30.325 29.762 0.213 0.000 1.380 100 H HN 0.763 nan 8.280 nan 0.000 0.566 101 A N 1.049 123.687 122.820 -0.303 0.000 2.119 101 A HA 0.236 4.556 4.320 -0.000 0.000 0.216 101 A C 1.423 178.624 177.584 -0.639 0.000 1.152 101 A CA 0.585 52.022 52.037 -1.001 0.000 0.708 101 A CB -0.038 18.414 19.000 -0.914 0.000 0.805 101 A HN 0.321 nan 8.150 nan 0.000 0.460 102 A N -0.900 121.504 122.820 -0.693 0.000 2.269 102 A HA 0.623 4.943 4.320 -0.000 0.000 0.319 102 A C -0.052 177.344 177.584 -0.315 0.000 1.110 102 A CA -0.181 51.401 52.037 -0.758 0.000 0.847 102 A CB 0.487 18.718 19.000 -1.283 0.000 1.161 102 A HN 0.150 nan 8.150 nan 0.000 0.497 103 T N 0.577 115.019 114.554 -0.186 0.000 2.815 103 T HA 0.678 5.028 4.350 -0.000 0.000 0.289 103 T C 0.022 174.690 174.700 -0.054 0.000 1.000 103 T CA 0.530 62.577 62.100 -0.088 0.000 0.958 103 T CB 0.909 69.751 68.868 -0.044 0.000 0.944 103 T HN 2.166 nan 8.240 nan 0.000 0.442 104 G N 1.874 110.648 108.800 -0.044 0.000 2.539 104 G HA2 0.428 4.388 3.960 -0.000 0.000 0.686 104 G HA3 0.428 4.388 3.960 -0.000 0.000 0.686 104 G C 0.130 175.020 174.900 -0.017 0.000 1.258 104 G CA -0.279 44.809 45.100 -0.019 0.000 0.846 104 G HN 1.747 nan 8.290 nan 0.000 0.647 105 A N -0.327 122.492 122.820 -0.002 0.000 2.640 105 A HA 0.105 4.425 4.320 -0.000 0.000 0.300 105 A C 1.427 179.013 177.584 0.003 0.000 1.499 105 A CA 1.609 53.649 52.037 0.006 0.000 0.759 105 A CB -1.907 17.103 19.000 0.017 0.000 1.048 105 A HN 2.565 nan 8.150 nan 0.000 0.450 106 L N -3.731 117.491 121.223 -0.002 0.000 3.634 106 L HA -0.256 4.084 4.340 -0.000 0.000 0.423 106 L C 1.590 178.453 176.870 -0.012 0.000 1.253 106 L CA 0.805 55.645 54.840 -0.000 0.000 0.885 106 L CB -2.019 40.050 42.059 0.015 0.000 1.789 106 L HN 2.372 nan 8.230 nan 0.000 0.904 107 G N -1.720 107.059 108.800 -0.036 0.000 2.148 107 G HA2 0.031 3.991 3.960 -0.000 0.000 0.254 107 G HA3 0.031 3.991 3.960 -0.000 0.000 0.254 107 G C 1.164 176.041 174.900 -0.039 0.000 0.981 107 G CA 0.703 45.765 45.100 -0.064 0.000 0.670 107 G HN 1.874 nan 8.290 nan 0.000 0.528 108 G N -1.846 106.951 108.800 -0.004 0.000 2.238 108 G HA2 0.116 4.076 3.960 -0.000 0.000 0.217 108 G HA3 0.116 4.076 3.960 -0.000 0.000 0.217 108 G C 1.917 176.848 174.900 0.052 0.000 0.996 108 G CA 1.061 46.193 45.100 0.052 0.000 0.632 108 G HN 1.839 nan 8.290 nan 0.000 0.503 109 G N 0.840 109.656 108.800 0.025 0.000 2.432 109 G HA2 0.225 4.185 3.960 -0.000 0.000 0.219 109 G HA3 0.225 4.185 3.960 -0.000 0.000 0.219 109 G C 1.704 176.626 174.900 0.037 0.000 1.135 109 G CA 1.787 46.906 45.100 0.032 0.000 0.767 109 G HN 1.464 nan 8.290 nan 0.000 0.550 110 G N 0.245 109.064 108.800 0.031 0.000 2.534 110 G HA2 0.049 4.009 3.960 -0.000 0.000 0.217 110 G HA3 0.049 4.009 3.960 -0.000 0.000 0.217 110 G C 1.443 176.363 174.900 0.034 0.000 1.128 110 G CA 0.267 45.384 45.100 0.029 0.000 0.784 110 G HN 0.446 nan 8.290 nan 0.000 0.542 111 L N 0.636 121.886 121.223 0.044 0.000 2.693 111 L HA 0.201 4.541 4.340 -0.000 0.000 0.235 111 L C 1.668 178.575 176.870 0.061 0.000 1.127 111 L CA 0.785 55.655 54.840 0.050 0.000 0.914 111 L CB 0.608 42.699 42.059 0.054 0.000 1.193 111 L HN 0.250 nan 8.230 nan 0.000 0.502 112 T N -5.049 109.545 114.554 0.068 0.000 3.288 112 T HA 0.207 4.557 4.350 -0.000 0.000 0.293 112 T C 0.312 175.062 174.700 0.082 0.000 1.008 112 T CA -0.431 61.719 62.100 0.084 0.000 0.929 112 T CB -0.051 68.881 68.868 0.107 0.000 1.152 112 T HN 0.065 nan 8.240 nan 0.000 0.517 113 E N 2.674 122.911 120.200 0.062 0.000 2.159 113 E HA 0.318 4.668 4.350 -0.000 0.000 0.272 113 E C -0.028 176.604 176.600 0.053 0.000 1.138 113 E CA -0.166 56.266 56.400 0.053 0.000 0.915 113 E CB 0.283 30.001 29.700 0.030 0.000 1.028 113 E HN 0.705 nan 8.360 nan 0.000 0.423 114 I N 0.608 121.219 120.570 0.069 0.000 2.436 114 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 114 I C -0.316 175.835 176.117 0.057 0.000 1.010 114 I CA -1.008 60.333 61.300 0.068 0.000 1.098 114 I CB 1.435 39.489 38.000 0.090 0.000 1.266 114 I HN 0.171 nan 8.210 nan 0.000 0.434 115 N N 5.912 124.634 118.700 0.037 0.000 2.424 115 N HA 0.344 5.084 4.740 -0.000 0.000 0.257 115 N C -2.582 172.953 175.510 0.042 0.000 1.250 115 N CA -1.196 51.867 53.050 0.023 0.000 0.946 115 N CB 0.349 38.844 38.487 0.014 0.000 1.175 115 N HN 0.443 nan 8.380 nan 0.000 0.477 116 P HA 0.012 nan 4.420 nan 0.000 0.262 116 P C 0.532 177.855 177.300 0.038 0.000 1.182 116 P CA 0.955 64.083 63.100 0.047 0.000 0.761 116 P CB 0.366 32.088 31.700 0.036 0.000 0.795 117 G N 1.465 110.290 108.800 0.042 0.000 2.157 117 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.239 117 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.239 117 G C -0.092 174.830 174.900 0.036 0.000 0.982 117 G CA -0.307 44.814 45.100 0.035 0.000 0.650 117 G HN 0.547 nan 8.290 nan 0.000 0.527 118 E N -0.114 120.113 120.200 0.045 0.000 2.299 118 E HA 0.642 4.992 4.350 -0.000 0.000 0.265 118 E C 0.022 176.655 176.600 0.056 0.000 0.911 118 E CA -0.842 55.585 56.400 0.046 0.000 0.789 118 E CB 1.681 31.408 29.700 0.045 0.000 1.246 118 E HN 0.476 nan 8.360 nan 0.000 0.427 119 K N -0.345 120.087 120.400 0.052 0.000 2.433 119 K HA 0.738 5.058 4.320 -0.000 0.000 0.252 119 K C -0.967 175.668 176.600 0.059 0.000 1.015 119 K CA -0.717 55.606 56.287 0.060 0.000 0.860 119 K CB 2.425 34.956 32.500 0.053 0.000 1.359 119 K HN 0.405 nan 8.250 nan 0.000 0.452 120 T N 0.221 114.815 114.554 0.067 0.000 2.853 120 T HA 0.531 4.881 4.350 -0.000 0.000 0.311 120 T C -1.759 172.983 174.700 0.069 0.000 1.307 120 T CA -0.824 61.315 62.100 0.065 0.000 1.019 120 T CB 1.014 69.927 68.868 0.074 0.000 1.264 120 T HN 0.577 nan 8.240 nan 0.000 0.497 121 I N 3.561 124.167 120.570 0.061 0.000 2.447 121 I HA 0.518 4.688 4.170 -0.000 0.000 0.287 121 I C -1.129 175.028 176.117 0.068 0.000 1.023 121 I CA -0.927 60.409 61.300 0.060 0.000 1.083 121 I CB 1.852 39.873 38.000 0.037 0.000 1.245 121 I HN 0.412 nan 8.210 nan 0.000 0.434 122 L N 7.306 128.585 121.223 0.093 0.000 2.322 122 L HA 0.598 4.938 4.340 -0.000 0.000 0.281 122 L C -0.520 176.402 176.870 0.087 0.000 1.014 122 L CA -0.159 54.748 54.840 0.112 0.000 0.815 122 L CB 1.459 43.626 42.059 0.179 0.000 1.247 122 L HN 0.582 nan 8.230 nan 0.000 0.421 123 R N 4.630 125.177 120.500 0.077 0.000 2.534 123 R HA 0.648 4.988 4.340 -0.000 0.000 0.301 123 R C -1.757 174.620 176.300 0.129 0.000 0.961 123 R CA -0.570 55.552 56.100 0.035 0.000 0.871 123 R CB 1.203 31.508 30.300 0.008 0.000 1.170 123 R HN 0.665 nan 8.270 nan 0.000 0.446 124 F N 0.708 120.631 119.950 -0.044 0.000 2.599 124 F HA 0.515 5.042 4.527 -0.000 0.000 0.311 124 F C -1.203 174.553 175.800 -0.073 0.000 1.076 124 F CA -1.252 56.713 58.000 -0.058 0.000 0.937 124 F CB 1.304 40.202 39.000 -0.169 0.000 1.282 124 F HN 0.269 nan 8.300 nan 0.000 0.460 125 K N 2.126 122.541 120.400 0.024 0.000 2.258 125 K HA 0.668 4.988 4.320 -0.000 0.000 0.284 125 K C -0.487 176.028 176.600 -0.142 0.000 1.051 125 K CA -0.559 55.512 56.287 -0.360 0.000 0.923 125 K CB 1.202 33.489 32.500 -0.355 0.000 1.046 125 K HN 0.931 nan 8.250 nan 0.000 0.474 126 A N 3.900 126.545 122.820 -0.292 0.000 2.922 126 A HA 0.087 4.407 4.320 -0.000 0.000 0.298 126 A C 0.985 178.509 177.584 -0.100 0.000 1.588 126 A CA -0.401 51.562 52.037 -0.123 0.000 1.288 126 A CB -0.555 18.337 19.000 -0.179 0.000 1.130 126 A HN 0.916 nan 8.150 nan 0.000 0.557 127 T N -1.276 113.238 114.554 -0.066 0.000 3.055 127 T HA 0.109 4.459 4.350 -0.000 0.000 0.265 127 T C 0.632 175.338 174.700 0.009 0.000 1.111 127 T CA 0.823 62.896 62.100 -0.044 0.000 1.118 127 T CB -0.143 68.706 68.868 -0.032 0.000 0.909 127 T HN 0.505 nan 8.240 nan 0.000 0.501 128 K N 2.449 122.872 120.400 0.039 0.000 2.345 128 K HA 0.459 4.779 4.320 -0.000 0.000 0.255 128 K C -3.090 173.658 176.600 0.247 0.000 0.934 128 K CA -2.441 53.933 56.287 0.145 0.000 0.801 128 K CB 2.298 34.928 32.500 0.217 0.000 1.137 128 K HN 0.059 nan 8.250 nan 0.000 0.424 129 P HA 0.325 nan 4.420 nan 0.000 0.285 129 P C -0.318 177.033 177.300 0.085 0.000 1.259 129 P CA -0.082 63.171 63.100 0.255 0.000 0.794 129 P CB 1.558 33.417 31.700 0.266 0.000 0.940 130 G N 1.000 109.741 108.800 -0.099 0.000 2.337 130 G HA2 0.352 4.312 3.960 -0.000 0.000 0.298 130 G HA3 0.352 4.312 3.960 -0.000 0.000 0.298 130 G C -1.160 173.373 174.900 -0.611 0.000 1.335 130 G CA -0.426 44.066 45.100 -1.013 0.000 0.875 130 G HN 0.486 nan 8.290 nan 0.000 0.579 131 V N -1.974 117.471 119.914 -0.782 0.000 2.539 131 V HA 0.934 5.054 4.120 -0.000 0.000 0.292 131 V C -0.549 175.281 176.094 -0.441 0.000 1.045 131 V CA -0.925 61.178 62.300 -0.328 0.000 0.945 131 V CB 0.901 32.597 31.823 -0.211 0.000 0.993 131 V HN 0.774 nan 8.190 nan 0.000 0.464 132 F N 1.455 121.365 119.950 -0.066 0.000 2.591 132 F HA 0.611 5.138 4.527 0.000 0.000 0.309 132 F C 0.031 175.810 175.800 -0.035 0.000 1.098 132 F CA -1.034 56.967 58.000 0.003 0.000 0.937 132 F CB 2.191 41.232 39.000 0.069 0.000 1.250 132 F HN 0.424 nan 8.300 nan 0.000 0.447 133 V N 2.764 122.729 119.914 0.084 0.000 2.843 133 V HA 0.063 4.183 4.120 -0.000 0.000 0.305 133 V C -0.659 175.305 176.094 -0.218 0.000 1.065 133 V CA -0.047 62.149 62.300 -0.173 0.000 1.116 133 V CB 0.528 32.164 31.823 -0.311 0.000 0.968 133 V HN 0.642 nan 8.190 nan 0.000 0.487 134 Y N 2.795 122.931 120.300 -0.272 0.000 2.536 134 Y HA 0.880 5.430 4.550 0.000 0.000 0.347 134 Y C -0.519 175.221 175.900 -0.266 0.000 1.000 134 Y CA -1.414 56.413 58.100 -0.454 0.000 1.051 134 Y CB 1.500 39.502 38.460 -0.763 0.000 1.259 134 Y HN 0.856 nan 8.280 nan 0.000 0.468 135 H N -0.212 118.850 119.070 -0.014 0.000 3.037 135 H HA 0.483 5.039 4.556 -0.000 0.000 0.336 135 H C -1.511 173.978 175.328 0.269 0.000 1.323 135 H CA -1.547 54.598 56.048 0.161 0.000 1.159 135 H CB 0.703 30.491 29.762 0.044 0.000 1.882 135 H HN 1.132 nan 8.280 nan 0.000 0.535 136 C N 1.717 121.341 119.300 0.539 0.000 2.657 136 C HA 0.776 5.236 4.460 -0.000 0.000 0.404 136 C C 0.684 175.890 174.990 0.360 0.000 1.291 136 C CA 0.698 59.944 59.018 0.379 0.000 2.218 136 C CB -0.938 26.974 27.740 0.286 0.000 2.687 136 C HN 1.016 nan 8.230 nan 0.000 0.634 137 A N 6.173 129.107 122.820 0.190 0.000 3.277 137 A HA 0.510 4.830 4.320 -0.000 0.000 0.281 137 A C -2.950 174.645 177.584 0.019 0.000 1.179 137 A CA -0.657 51.469 52.037 0.147 0.000 0.879 137 A CB 0.221 19.355 19.000 0.222 0.000 1.374 137 A HN 0.708 nan 8.150 nan 0.000 0.590 138 P HA 0.380 nan 4.420 nan 0.000 0.276 138 P C -2.711 174.549 177.300 -0.067 0.000 1.243 138 P CA -1.158 61.866 63.100 -0.128 0.000 0.768 138 P CB 0.230 31.748 31.700 -0.302 0.000 0.856 139 P HA -0.003 nan 4.420 nan 0.000 0.261 139 P C 1.168 178.465 177.300 -0.004 0.000 1.173 139 P CA 1.482 64.581 63.100 -0.002 0.000 0.760 139 P CB 0.003 31.704 31.700 0.001 0.000 0.783 140 G N 2.997 111.806 108.800 0.016 0.000 2.225 140 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.254 140 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.254 140 G C 0.508 175.444 174.900 0.060 0.000 0.988 140 G CA 0.034 45.150 45.100 0.026 0.000 0.625 140 G HN 0.489 nan 8.290 nan 0.000 0.527 141 M N 0.711 120.349 119.600 0.063 0.000 2.848 141 M HA 0.326 4.806 4.480 -0.000 0.000 0.420 141 M C 1.828 178.226 176.300 0.164 0.000 1.304 141 M CA -0.033 55.369 55.300 0.171 0.000 0.844 141 M CB 0.465 33.158 32.600 0.156 0.000 1.451 141 M HN 0.054 nan 8.290 nan 0.000 0.511 142 V N 2.449 122.427 119.914 0.107 0.000 2.223 142 V HA -0.135 3.985 4.120 -0.000 0.000 0.244 142 V C -0.322 175.858 176.094 0.143 0.000 1.045 142 V CA 2.212 64.570 62.300 0.096 0.000 1.000 142 V CB -1.668 30.209 31.823 0.089 0.000 0.635 142 V HN 0.257 nan 8.190 nan 0.000 0.445 143 P HA -0.192 nan 4.420 nan 0.000 0.218 143 P C 1.433 178.866 177.300 0.221 0.000 1.149 143 P CA 1.577 64.742 63.100 0.108 0.000 0.817 143 P CB -0.176 31.550 31.700 0.044 0.000 0.785 144 W N 1.370 122.746 121.300 0.126 0.000 2.358 144 W HA -0.163 4.497 4.660 -0.000 0.000 0.303 144 W C 2.454 179.123 176.519 0.250 0.000 1.208 144 W CA 1.610 59.068 57.345 0.188 0.000 1.274 144 W CB -1.301 28.350 29.460 0.318 0.000 1.138 144 W HN 0.110 nan 8.180 nan 0.000 0.515 145 H N -1.499 117.581 119.070 0.016 0.000 2.357 145 H HA -0.141 4.415 4.556 -0.000 0.000 0.301 145 H C 2.175 177.453 175.328 -0.083 0.000 1.082 145 H CA 1.796 57.758 56.048 -0.145 0.000 1.342 145 H CB -0.383 29.374 29.762 -0.010 0.000 1.389 145 H HN -0.013 nan 8.280 nan 0.000 0.511 146 V N 1.283 121.270 119.914 0.122 0.000 2.295 146 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 146 V C 2.673 178.772 176.094 0.007 0.000 1.049 146 V CA 1.708 64.031 62.300 0.039 0.000 1.024 146 V CB -0.426 31.361 31.823 -0.060 0.000 0.648 146 V HN 0.404 nan 8.190 nan 0.000 0.447 147 V N -2.734 117.209 119.914 0.049 0.000 3.573 147 V HA 0.102 4.222 4.120 -0.000 0.000 0.270 147 V C 1.607 177.794 176.094 0.155 0.000 1.221 147 V CA 1.386 63.746 62.300 0.101 0.000 1.163 147 V CB -0.129 31.838 31.823 0.240 0.000 0.847 147 V HN 0.421 nan 8.190 nan 0.000 0.468 148 S N 0.919 116.639 115.700 0.033 0.000 2.634 148 S HA 0.482 4.952 4.470 -0.000 0.000 0.221 148 S C 1.561 176.205 174.600 0.073 0.000 0.952 148 S CA 0.662 58.876 58.200 0.024 0.000 0.930 148 S CB 0.197 63.199 63.200 -0.331 0.000 0.780 148 S HN 1.332 nan 8.310 nan 0.000 0.498 149 G N 1.515 110.335 108.800 0.034 0.000 2.159 149 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.227 149 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.227 149 G C 0.195 175.088 174.900 -0.012 0.000 0.986 149 G CA -0.025 45.079 45.100 0.007 0.000 0.651 149 G HN 0.484 nan 8.290 nan 0.000 0.523 150 M N 1.733 121.313 119.600 -0.033 0.000 3.586 150 M HA 0.428 4.908 4.480 -0.000 0.000 0.225 150 M C 0.241 176.686 176.300 0.242 0.000 1.428 150 M CA 0.134 55.404 55.300 -0.051 0.000 1.613 150 M CB -0.626 31.850 32.600 -0.207 0.000 1.063 150 M HN 0.572 nan 8.290 nan 0.000 0.593 151 N N 0.010 118.863 118.700 0.256 0.000 2.859 151 N HA 0.855 5.595 4.740 -0.000 0.000 0.250 151 N C -0.845 174.568 175.510 -0.162 0.000 1.341 151 N CA -0.878 52.236 53.050 0.107 0.000 0.881 151 N CB 1.306 39.806 38.487 0.023 0.000 1.516 151 N HN 0.188 nan 8.380 nan 0.000 0.503 152 G N -0.725 107.611 108.800 -0.774 0.000 2.772 152 G HA2 0.900 4.860 3.960 -0.000 0.000 0.284 152 G HA3 0.900 4.860 3.960 -0.000 0.000 0.284 152 G C -1.760 172.606 174.900 -0.890 0.000 1.217 152 G CA -0.290 44.315 45.100 -0.825 0.000 0.831 152 G HN 1.087 nan 8.290 nan 0.000 0.523 153 A N -0.948 121.433 122.820 -0.732 0.000 2.609 153 A HA 0.805 5.125 4.320 -0.000 0.000 0.291 153 A C -1.003 176.537 177.584 -0.074 0.000 1.096 153 A CA -0.198 51.621 52.037 -0.364 0.000 0.684 153 A CB 1.230 19.983 19.000 -0.412 0.000 1.282 153 A HN 1.863 nan 8.150 nan 0.000 0.412 154 I N -1.650 118.969 120.570 0.081 0.000 2.957 154 I HA 0.861 5.031 4.170 -0.000 0.000 0.310 154 I C -0.706 175.442 176.117 0.052 0.000 1.063 154 I CA -1.178 60.167 61.300 0.076 0.000 1.033 154 I CB 2.204 40.311 38.000 0.178 0.000 1.230 154 I HN 0.774 nan 8.210 nan 0.000 0.447 155 M N 4.775 124.379 119.600 0.007 0.000 2.190 155 M HA 0.526 5.006 4.480 -0.000 0.000 0.312 155 M C -1.846 174.488 176.300 0.055 0.000 0.990 155 M CA -0.693 54.628 55.300 0.036 0.000 0.927 155 M CB 1.784 34.359 32.600 -0.041 0.000 1.571 155 M HN 0.539 nan 8.290 nan 0.000 0.427 156 V N 6.818 126.826 119.914 0.157 0.000 2.277 156 V HA 0.323 4.443 4.120 -0.000 0.000 0.269 156 V C -0.008 176.185 176.094 0.165 0.000 1.036 156 V CA -0.559 61.811 62.300 0.118 0.000 0.821 156 V CB 0.596 32.522 31.823 0.171 0.000 1.052 156 V HN 0.823 nan 8.190 nan 0.000 0.462 157 L N 7.151 128.357 121.223 -0.029 0.000 2.417 157 L HA 0.342 4.682 4.340 -0.000 0.000 0.268 157 L C -2.026 174.886 176.870 0.071 0.000 1.158 157 L CA -1.571 53.247 54.840 -0.037 0.000 0.819 157 L CB 0.890 42.779 42.059 -0.283 0.000 1.112 157 L HN 0.368 nan 8.230 nan 0.000 0.458 158 P HA 0.067 nan 4.420 nan 0.000 0.269 158 P C -0.011 177.405 177.300 0.193 0.000 1.209 158 P CA -0.133 63.035 63.100 0.114 0.000 0.776 158 P CB 0.475 32.208 31.700 0.055 0.000 0.876 159 R N 1.560 122.154 120.500 0.157 0.000 2.152 159 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 159 R C 0.954 177.296 176.300 0.069 0.000 1.117 159 R CA 1.124 57.296 56.100 0.121 0.000 0.981 159 R CB -0.167 30.154 30.300 0.036 0.000 0.870 159 R HN 0.561 nan 8.270 nan 0.000 0.451 160 E N 0.471 120.715 120.200 0.072 0.000 2.403 160 E HA 0.125 4.475 4.350 -0.000 0.000 0.188 160 E C 0.759 177.454 176.600 0.158 0.000 1.056 160 E CA 0.339 56.793 56.400 0.090 0.000 0.892 160 E CB 0.434 30.169 29.700 0.058 0.000 1.049 160 E HN 0.415 nan 8.360 nan 0.000 0.465 161 G N 1.120 109.989 108.800 0.115 0.000 2.741 161 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.222 161 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.222 161 G C -0.251 174.649 174.900 0.000 0.000 1.364 161 G CA -0.578 44.541 45.100 0.033 0.000 0.866 161 G HN 0.191 nan 8.290 nan 0.000 0.555 162 L N 0.468 121.594 121.223 -0.161 0.000 2.418 162 L HA 0.649 4.989 4.340 -0.000 0.000 0.265 162 L C 0.574 177.326 176.870 -0.197 0.000 1.143 162 L CA -0.504 54.196 54.840 -0.233 0.000 0.809 162 L CB 1.082 42.935 42.059 -0.343 0.000 1.124 162 L HN 0.687 nan 8.230 nan 0.000 0.456 163 H N -1.106 117.903 119.070 -0.102 0.000 2.928 163 H HA 0.287 4.843 4.556 -0.000 0.000 0.371 163 H C -0.823 174.491 175.328 -0.023 0.000 1.186 163 H CA -0.987 55.014 56.048 -0.078 0.000 1.134 163 H CB 1.325 31.060 29.762 -0.044 0.000 1.824 163 H HN 0.616 nan 8.280 nan 0.000 0.554 164 D N -0.113 120.238 120.400 -0.081 0.000 2.414 164 D HA 0.090 4.730 4.640 -0.000 0.000 0.259 164 D C 1.581 177.904 176.300 0.037 0.000 1.269 164 D CA -0.129 53.786 54.000 -0.142 0.000 1.028 164 D CB 0.059 40.666 40.800 -0.323 0.000 1.093 164 D HN 0.657 nan 8.370 nan 0.000 0.545 165 G N -1.193 107.622 108.800 0.026 0.000 2.559 165 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 165 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 165 G C 0.949 175.876 174.900 0.044 0.000 1.126 165 G CA 0.276 45.406 45.100 0.050 0.000 0.778 165 G HN 0.323 nan 8.290 nan 0.000 0.543 166 K N -0.201 120.221 120.400 0.036 0.000 2.478 166 K HA 0.264 4.584 4.320 -0.000 0.000 0.205 166 K C 1.262 177.883 176.600 0.035 0.000 1.033 166 K CA 0.214 56.518 56.287 0.028 0.000 1.091 166 K CB 0.826 33.338 32.500 0.020 0.000 0.844 166 K HN 0.271 nan 8.250 nan 0.000 0.507 167 G N 1.841 110.677 108.800 0.061 0.000 2.159 167 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.256 167 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.256 167 G C 0.116 175.134 174.900 0.195 0.000 0.977 167 G CA 0.205 45.363 45.100 0.097 0.000 0.652 167 G HN 0.267 nan 8.290 nan 0.000 0.531 168 K N 1.004 121.455 120.400 0.085 0.000 2.249 168 K HA 0.650 4.970 4.320 -0.000 0.000 0.280 168 K C 0.900 177.404 176.600 -0.160 0.000 1.033 168 K CA 0.132 56.417 56.287 -0.003 0.000 0.946 168 K CB 0.709 33.175 32.500 -0.056 0.000 1.005 168 K HN 0.573 nan 8.250 nan 0.000 0.469 169 A N 4.923 127.563 122.820 -0.298 0.000 2.498 169 A HA 0.252 4.572 4.320 -0.000 0.000 0.239 169 A C -0.360 176.959 177.584 -0.442 0.000 1.068 169 A CA -0.039 51.625 52.037 -0.621 0.000 0.766 169 A CB 0.045 18.779 19.000 -0.443 0.000 1.003 169 A HN 0.737 nan 8.150 nan 0.000 0.497 170 L N 2.621 123.556 121.223 -0.480 0.000 2.343 170 L HA 0.403 4.743 4.340 -0.000 0.000 0.278 170 L C -0.415 176.361 176.870 -0.156 0.000 0.996 170 L CA -0.219 54.352 54.840 -0.449 0.000 0.831 170 L CB 2.120 43.716 42.059 -0.771 0.000 1.232 170 L HN 0.703 nan 8.230 nan 0.000 0.413 171 T N 1.879 116.457 114.554 0.040 0.000 2.815 171 T HA 0.416 4.766 4.350 -0.000 0.000 0.289 171 T C -0.567 174.270 174.700 0.229 0.000 1.000 171 T CA -0.454 61.661 62.100 0.025 0.000 0.958 171 T CB 0.512 69.335 68.868 -0.075 0.000 0.944 171 T HN 0.292 nan 8.240 nan 0.000 0.442 172 Y N 0.872 121.310 120.300 0.230 0.000 2.304 172 Y HA 0.477 5.027 4.550 -0.000 0.000 0.327 172 Y C 0.790 176.677 175.900 -0.021 0.000 1.209 172 Y CA -1.075 57.035 58.100 0.016 0.000 1.299 172 Y CB 0.502 38.919 38.460 -0.071 0.000 1.249 172 Y HN 0.414 nan 8.280 nan 0.000 0.519 173 D N 1.038 121.506 120.400 0.112 0.000 2.213 173 D HA -0.018 4.622 4.640 -0.000 0.000 0.205 173 D C 0.109 176.472 176.300 0.105 0.000 0.961 173 D CA 1.175 55.214 54.000 0.065 0.000 0.853 173 D CB 0.275 41.095 40.800 0.033 0.000 0.967 173 D HN 0.754 nan 8.370 nan 0.000 0.496 174 K N -0.386 120.100 120.400 0.143 0.000 2.555 174 K HA 0.572 4.892 4.320 -0.000 0.000 0.279 174 K C -1.554 175.008 176.600 -0.063 0.000 0.986 174 K CA -0.849 55.467 56.287 0.049 0.000 0.880 174 K CB 2.355 34.807 32.500 -0.079 0.000 1.474 174 K HN -0.065 nan 8.250 nan 0.000 0.433 175 I N 1.309 121.752 120.570 -0.211 0.000 2.619 175 I HA 0.491 4.661 4.170 -0.000 0.000 0.292 175 I C -1.930 173.995 176.117 -0.321 0.000 1.100 175 I CA -0.850 60.271 61.300 -0.298 0.000 1.043 175 I CB 1.628 39.416 38.000 -0.352 0.000 1.239 175 I HN 0.715 nan 8.210 nan 0.000 0.420 176 Y N 6.038 126.310 120.300 -0.046 0.000 2.485 176 Y HA 0.435 4.985 4.550 -0.000 0.000 0.345 176 Y C -1.107 174.785 175.900 -0.012 0.000 0.998 176 Y CA -0.544 57.509 58.100 -0.079 0.000 1.059 176 Y CB 1.793 40.157 38.460 -0.161 0.000 1.234 176 Y HN 0.425 nan 8.280 nan 0.000 0.461 177 Y N 2.455 122.761 120.300 0.011 0.000 2.345 177 Y HA 0.647 5.197 4.550 -0.000 0.000 0.331 177 Y C -1.441 174.373 175.900 -0.143 0.000 0.959 177 Y CA -1.868 56.199 58.100 -0.055 0.000 1.204 177 Y CB 0.775 39.214 38.460 -0.035 0.000 1.135 177 Y HN 0.345 nan 8.280 nan 0.000 0.477 178 V N 6.650 126.298 119.914 -0.443 0.000 2.318 178 V HA 0.513 4.633 4.120 -0.000 0.000 0.271 178 V C 0.591 176.148 176.094 -0.895 0.000 1.030 178 V CA -0.408 61.454 62.300 -0.731 0.000 0.844 178 V CB 0.914 32.276 31.823 -0.768 0.000 1.015 178 V HN 0.989 nan 8.190 nan 0.000 0.460 179 G N 3.581 111.817 108.800 -0.939 0.000 2.325 179 G HA2 0.518 4.478 3.960 -0.000 0.000 0.298 179 G HA3 0.518 4.478 3.960 -0.000 0.000 0.298 179 G C -0.492 174.249 174.900 -0.266 0.000 1.134 179 G CA -0.311 44.445 45.100 -0.572 0.000 0.876 179 G HN 0.708 nan 8.290 nan 0.000 0.452 180 E N 1.340 121.468 120.200 -0.120 0.000 2.175 180 E HA 0.424 4.774 4.350 -0.000 0.000 0.278 180 E C -0.777 175.782 176.600 -0.068 0.000 0.969 180 E CA -0.694 55.750 56.400 0.074 0.000 0.796 180 E CB 1.257 31.134 29.700 0.295 0.000 1.104 180 E HN 0.339 nan 8.360 nan 0.000 0.395 181 Q N 3.586 123.278 119.800 -0.181 0.000 2.321 181 Q HA 0.199 4.539 4.340 -0.000 0.000 0.270 181 Q C -1.760 173.965 176.000 -0.457 0.000 1.032 181 Q CA -0.837 54.726 55.803 -0.399 0.000 0.784 181 Q CB 1.314 29.639 28.738 -0.689 0.000 1.264 181 Q HN 0.551 nan 8.270 nan 0.000 0.448 182 D N 3.398 123.583 120.400 -0.359 0.000 2.295 182 D HA 0.263 4.903 4.640 -0.000 0.000 0.248 182 D C -0.798 175.267 176.300 -0.392 0.000 1.154 182 D CA -0.086 53.723 54.000 -0.319 0.000 0.857 182 D CB 0.335 41.060 40.800 -0.125 0.000 1.117 182 D HN 0.210 nan 8.370 nan 0.000 0.468 183 F N 1.100 120.874 119.950 -0.292 0.000 2.507 183 F HA 0.369 4.896 4.527 0.000 0.000 0.327 183 F C -0.379 175.134 175.800 -0.478 0.000 1.068 183 F CA -1.072 56.789 58.000 -0.232 0.000 0.965 183 F CB 1.531 40.397 39.000 -0.223 0.000 1.192 183 F HN 0.194 nan 8.300 nan 0.000 0.476 184 Y N 1.581 122.023 120.300 0.237 0.000 2.787 184 Y HA 0.483 5.033 4.550 -0.000 0.000 0.352 184 Y C -0.665 175.319 175.900 0.140 0.000 1.027 184 Y CA -0.908 57.291 58.100 0.166 0.000 1.219 184 Y CB 1.030 39.570 38.460 0.133 0.000 1.110 184 Y HN 0.146 nan 8.280 nan 0.000 0.614 185 V N 4.470 124.492 119.914 0.180 0.000 2.383 185 V HA 0.346 4.466 4.120 -0.000 0.000 0.275 185 V C -2.118 174.161 176.094 0.310 0.000 1.036 185 V CA -2.309 60.077 62.300 0.144 0.000 0.889 185 V CB 1.191 32.920 31.823 -0.156 0.000 0.985 185 V HN 0.399 nan 8.190 nan 0.000 0.459 186 P HA 0.267 nan 4.420 nan 0.000 0.267 186 P C -0.448 177.017 177.300 0.275 0.000 1.200 186 P CA -0.033 63.236 63.100 0.281 0.000 0.772 186 P CB 0.578 32.473 31.700 0.326 0.000 0.855 187 R N 1.263 121.857 120.500 0.158 0.000 2.803 187 R HA 0.394 4.734 4.340 -0.000 0.000 0.276 187 R C -0.007 176.304 176.300 0.019 0.000 0.978 187 R CA -0.816 55.309 56.100 0.041 0.000 0.939 187 R CB 1.053 31.313 30.300 -0.066 0.000 1.179 187 R HN 0.494 nan 8.270 nan 0.000 0.472 188 D N 0.067 120.452 120.400 -0.024 0.000 2.478 188 D HA 0.010 4.650 4.640 -0.000 0.000 0.269 188 D C 0.465 176.747 176.300 -0.031 0.000 1.232 188 D CA -0.399 53.587 54.000 -0.023 0.000 1.059 188 D CB 0.529 41.307 40.800 -0.037 0.000 1.104 188 D HN 0.299 nan 8.370 nan 0.000 0.566 189 E N -0.852 119.333 120.200 -0.024 0.000 2.338 189 E HA -0.082 4.268 4.350 -0.000 0.000 0.197 189 E C 0.821 177.400 176.600 -0.035 0.000 1.007 189 E CA 0.434 56.820 56.400 -0.024 0.000 0.849 189 E CB -0.207 29.484 29.700 -0.016 0.000 0.774 189 E HN 0.384 nan 8.360 nan 0.000 0.506 190 N N 0.005 118.679 118.700 -0.044 0.000 2.461 190 N HA -0.026 4.714 4.740 -0.000 0.000 0.188 190 N C 1.079 176.543 175.510 -0.078 0.000 1.134 190 N CA 0.884 53.903 53.050 -0.053 0.000 0.878 190 N CB 0.605 39.062 38.487 -0.050 0.000 0.972 190 N HN 0.255 nan 8.380 nan 0.000 0.456 191 G N 0.394 109.138 108.800 -0.094 0.000 2.148 191 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 191 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 191 G C -0.030 174.718 174.900 -0.254 0.000 0.981 191 G CA 0.157 45.168 45.100 -0.147 0.000 0.670 191 G HN 0.154 nan 8.290 nan 0.000 0.528 192 K N -0.070 120.208 120.400 -0.203 0.000 2.118 192 K HA 0.464 4.784 4.320 -0.000 0.000 0.267 192 K C 0.258 176.733 176.600 -0.208 0.000 0.991 192 K CA -0.833 55.316 56.287 -0.231 0.000 0.916 192 K CB 0.762 33.202 32.500 -0.101 0.000 1.041 192 K HN 0.270 nan 8.250 nan 0.000 0.455 193 Y N 1.468 121.773 120.300 0.008 0.000 2.497 193 Y HA -0.003 4.546 4.550 -0.000 0.000 0.334 193 Y C 1.110 176.989 175.900 -0.035 0.000 1.199 193 Y CA 0.295 58.401 58.100 0.010 0.000 1.425 193 Y CB 0.552 39.025 38.460 0.022 0.000 1.291 193 Y HN 0.203 nan 8.280 nan 0.000 0.562 194 K N 3.328 123.800 120.400 0.120 0.000 2.118 194 K HA 0.375 4.695 4.320 -0.000 0.000 0.264 194 K C -0.734 175.762 176.600 -0.173 0.000 1.000 194 K CA -0.841 55.384 56.287 -0.103 0.000 0.929 194 K CB 0.959 33.319 32.500 -0.233 0.000 1.021 194 K HN 0.507 nan 8.250 nan 0.000 0.463 195 K N 1.672 121.883 120.400 -0.315 0.000 2.259 195 K HA 0.403 4.723 4.320 -0.000 0.000 0.249 195 K C -1.256 175.104 176.600 -0.401 0.000 0.942 195 K CA -0.738 55.419 56.287 -0.216 0.000 0.816 195 K CB 1.278 33.720 32.500 -0.096 0.000 1.155 195 K HN 0.370 nan 8.250 nan 0.000 0.428 196 Y N 0.122 120.514 120.300 0.153 0.000 2.512 196 Y HA 0.165 4.715 4.550 -0.000 0.000 0.348 196 Y C 1.064 177.122 175.900 0.262 0.000 0.990 196 Y CA -0.811 57.404 58.100 0.191 0.000 1.033 196 Y CB 1.924 40.507 38.460 0.204 0.000 1.259 196 Y HN 0.636 nan 8.280 nan 0.000 0.461 197 E N 1.494 121.859 120.200 0.276 0.000 2.046 197 E HA 0.090 4.440 4.350 -0.000 0.000 0.190 197 E C 0.071 176.714 176.600 0.072 0.000 0.982 197 E CA 1.015 57.515 56.400 0.166 0.000 0.800 197 E CB 0.194 29.953 29.700 0.097 0.000 0.756 197 E HN 0.556 nan 8.360 nan 0.000 0.449 198 A N 0.344 123.131 122.820 -0.054 0.000 2.423 198 A HA 0.404 4.724 4.320 -0.000 0.000 0.304 198 A C -2.203 175.111 177.584 -0.450 0.000 1.104 198 A CA -1.447 50.438 52.037 -0.254 0.000 0.757 198 A CB 0.946 19.893 19.000 -0.089 0.000 1.313 198 A HN -0.195 nan 8.150 nan 0.000 0.423 199 P HA -0.130 nan 4.420 nan 0.000 0.216 199 P C 1.631 178.995 177.300 0.106 0.000 1.150 199 P CA 2.165 65.138 63.100 -0.210 0.000 0.843 199 P CB 0.168 31.831 31.700 -0.062 0.000 0.787 200 G N -0.173 108.667 108.800 0.068 0.000 2.432 200 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 200 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 200 G C 1.125 176.009 174.900 -0.027 0.000 1.135 200 G CA 0.785 45.912 45.100 0.045 0.000 0.767 200 G HN 0.192 nan 8.290 nan 0.000 0.550 201 D N 0.871 121.249 120.400 -0.037 0.000 2.263 201 D HA 0.009 4.649 4.640 -0.000 0.000 0.208 201 D C 2.541 178.693 176.300 -0.248 0.000 0.971 201 D CA 1.043 55.031 54.000 -0.019 0.000 0.867 201 D CB -0.131 40.756 40.800 0.145 0.000 0.929 201 D HN 0.372 nan 8.370 nan 0.000 0.492 202 A N -0.542 121.989 122.820 -0.482 0.000 2.178 202 A HA -0.026 4.294 4.320 -0.000 0.000 0.211 202 A C 1.853 179.205 177.584 -0.387 0.000 1.157 202 A CA -0.030 51.441 52.037 -0.943 0.000 0.780 202 A CB -0.520 18.011 19.000 -0.783 0.000 0.828 202 A HN 0.246 nan 8.150 nan 0.000 0.476 203 Y N 1.185 121.244 120.300 -0.400 0.000 2.053 203 Y HA -0.269 4.281 4.550 0.000 0.000 0.277 203 Y C 2.334 177.974 175.900 -0.433 0.000 1.159 203 Y CA 2.383 60.100 58.100 -0.638 0.000 1.125 203 Y CB 0.051 38.002 38.460 -0.847 0.000 0.969 203 Y HN 0.320 nan 8.280 nan 0.000 0.492 204 E N 0.200 120.231 120.200 -0.282 0.000 2.077 204 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 204 E C 1.822 178.281 176.600 -0.236 0.000 0.989 204 E CA 1.473 57.712 56.400 -0.268 0.000 0.800 204 E CB -0.434 29.224 29.700 -0.069 0.000 0.746 204 E HN 0.610 nan 8.360 nan 0.000 0.452 205 D N 0.012 120.323 120.400 -0.149 0.000 2.144 205 D HA -0.080 4.560 4.640 -0.000 0.000 0.200 205 D C 1.857 178.119 176.300 -0.063 0.000 0.978 205 D CA 1.181 55.154 54.000 -0.045 0.000 0.833 205 D CB -0.318 40.535 40.800 0.090 0.000 0.961 205 D HN 0.124 nan 8.370 nan 0.000 0.470 206 T N 0.280 114.749 114.554 -0.141 0.000 2.812 206 T HA -0.060 4.290 4.350 -0.000 0.000 0.264 206 T C 2.242 176.858 174.700 -0.140 0.000 1.042 206 T CA 0.509 62.574 62.100 -0.059 0.000 1.140 206 T CB -0.217 68.660 68.868 0.014 0.000 0.870 206 T HN -0.038 nan 8.240 nan 0.000 0.445 207 V N 1.718 121.412 119.914 -0.367 0.000 2.392 207 V HA -0.204 3.916 4.120 -0.000 0.000 0.249 207 V C 2.486 178.464 176.094 -0.194 0.000 1.059 207 V CA 1.694 63.779 62.300 -0.359 0.000 1.051 207 V CB -0.544 30.936 31.823 -0.573 0.000 0.658 207 V HN 0.452 nan 8.190 nan 0.000 0.455 208 K N -0.054 120.261 120.400 -0.142 0.000 2.063 208 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 208 K C 2.012 178.604 176.600 -0.013 0.000 1.048 208 K CA 1.790 58.039 56.287 -0.063 0.000 0.928 208 K CB -0.174 32.305 32.500 -0.034 0.000 0.713 208 K HN 0.356 nan 8.250 nan 0.000 0.442 209 V N 1.321 121.253 119.914 0.030 0.000 2.358 209 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 209 V C 2.343 178.503 176.094 0.110 0.000 1.047 209 V CA 1.865 64.240 62.300 0.126 0.000 1.035 209 V CB -0.407 31.551 31.823 0.224 0.000 0.658 209 V HN 0.380 nan 8.190 nan 0.000 0.452 210 M N -0.448 119.109 119.600 -0.072 0.000 2.149 210 M HA -0.213 4.267 4.480 -0.000 0.000 0.261 210 M C 2.341 178.512 176.300 -0.216 0.000 1.064 210 M CA 1.905 56.959 55.300 -0.410 0.000 1.102 210 M CB -0.462 31.885 32.600 -0.422 0.000 1.369 210 M HN 0.183 nan 8.290 nan 0.000 0.408 211 R N -0.344 120.091 120.500 -0.109 0.000 2.235 211 R HA -0.062 4.278 4.340 -0.000 0.000 0.213 211 R C 2.157 178.450 176.300 -0.012 0.000 1.059 211 R CA 1.579 57.641 56.100 -0.063 0.000 0.997 211 R CB -0.590 29.676 30.300 -0.056 0.000 0.884 211 R HN 0.523 nan 8.270 nan 0.000 0.462 212 T N -1.316 113.253 114.554 0.026 0.000 3.072 212 T HA 0.009 4.359 4.350 -0.000 0.000 0.266 212 T C 1.089 175.840 174.700 0.086 0.000 1.127 212 T CA 0.361 62.498 62.100 0.061 0.000 1.107 212 T CB -0.232 68.691 68.868 0.091 0.000 0.910 212 T HN 0.292 nan 8.240 nan 0.000 0.513 213 L N 0.219 121.499 121.223 0.095 0.000 4.001 213 L HA -0.141 4.199 4.340 -0.000 0.000 0.413 213 L C -0.450 176.555 176.870 0.223 0.000 1.185 213 L CA 0.603 55.525 54.840 0.138 0.000 0.963 213 L CB -2.835 39.270 42.059 0.076 0.000 1.976 213 L HN 0.385 nan 8.230 nan 0.000 0.939 214 T N 0.394 115.118 114.554 0.284 0.000 2.934 214 T HA 0.426 4.776 4.350 -0.000 0.000 0.328 214 T C -2.218 172.566 174.700 0.140 0.000 1.068 214 T CA -1.027 61.181 62.100 0.179 0.000 1.018 214 T CB 1.887 70.823 68.868 0.113 0.000 1.009 214 T HN -0.046 nan 8.240 nan 0.000 0.471 215 P HA 0.143 nan 4.420 nan 0.000 0.271 215 P C 1.113 178.313 177.300 -0.166 0.000 1.218 215 P CA -0.248 62.543 63.100 -0.515 0.000 0.780 215 P CB 0.758 32.117 31.700 -0.569 0.000 0.901 216 T N -1.385 113.126 114.554 -0.071 0.000 3.014 216 T HA -0.004 4.346 4.350 -0.000 0.000 0.263 216 T C 0.271 174.982 174.700 0.019 0.000 1.078 216 T CA 0.983 63.157 62.100 0.124 0.000 1.135 216 T CB -0.522 68.571 68.868 0.376 0.000 0.895 216 T HN 0.482 nan 8.240 nan 0.000 0.480 217 H N -0.707 118.285 119.070 -0.131 0.000 2.806 217 H HA 0.713 5.269 4.556 0.000 0.000 0.367 217 H C -1.452 173.785 175.328 -0.152 0.000 1.136 217 H CA -0.940 55.044 56.048 -0.105 0.000 1.178 217 H CB 2.242 31.984 29.762 -0.033 0.000 1.718 217 H HN 0.025 nan 8.280 nan 0.000 0.540 218 V N 3.517 123.374 119.914 -0.095 0.000 2.447 218 V HA 0.518 4.638 4.120 -0.000 0.000 0.292 218 V C -0.579 175.348 176.094 -0.278 0.000 1.021 218 V CA -0.768 61.417 62.300 -0.191 0.000 0.850 218 V CB 1.387 33.086 31.823 -0.207 0.000 1.005 218 V HN 0.677 nan 8.190 nan 0.000 0.426 219 V N 1.288 121.043 119.914 -0.265 0.000 3.040 219 V HA 0.790 4.910 4.120 -0.000 0.000 0.312 219 V C -1.244 174.710 176.094 -0.234 0.000 1.115 219 V CA -0.843 61.281 62.300 -0.294 0.000 0.998 219 V CB 2.458 34.247 31.823 -0.057 0.000 1.042 219 V HN 0.418 nan 8.190 nan 0.000 0.433 220 F N 1.255 121.125 119.950 -0.133 0.000 2.450 220 F HA 0.573 5.100 4.527 -0.000 0.000 0.332 220 F C 1.240 176.937 175.800 -0.171 0.000 1.093 220 F CA -0.796 57.093 58.000 -0.184 0.000 1.003 220 F CB 0.666 39.558 39.000 -0.180 0.000 1.151 220 F HN 0.929 nan 8.300 nan 0.000 0.474 221 N N 1.403 120.092 118.700 -0.018 0.000 2.721 221 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 221 N C 1.014 176.518 175.510 -0.011 0.000 1.072 221 N CA 0.622 53.631 53.050 -0.069 0.000 0.710 221 N CB -0.697 37.734 38.487 -0.093 0.000 0.993 221 N HN 1.181 nan 8.380 nan 0.000 0.547 222 G N -2.076 106.736 108.800 0.020 0.000 2.176 222 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.253 222 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.253 222 G C -0.020 174.961 174.900 0.135 0.000 0.979 222 G CA 0.676 45.841 45.100 0.109 0.000 0.641 222 G HN 1.327 nan 8.290 nan 0.000 0.530 223 A N -1.297 121.560 122.820 0.062 0.000 2.605 223 A HA 0.760 5.080 4.320 -0.000 0.000 0.294 223 A C -0.148 177.428 177.584 -0.012 0.000 1.062 223 A CA 0.091 52.147 52.037 0.032 0.000 0.682 223 A CB 1.075 20.072 19.000 -0.005 0.000 1.278 223 A HN 1.465 nan 8.150 nan 0.000 0.410 224 V N 1.527 121.433 119.914 -0.012 0.000 2.617 224 V HA 0.363 4.483 4.120 -0.000 0.000 0.304 224 V C 1.711 177.766 176.094 -0.065 0.000 1.040 224 V CA 2.008 64.272 62.300 -0.060 0.000 1.149 224 V CB 0.290 32.088 31.823 -0.041 0.000 0.914 224 V HN 2.471 nan 8.190 nan 0.000 0.487 225 G N 3.850 112.590 108.800 -0.100 0.000 2.166 225 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 225 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 225 G C 0.991 175.836 174.900 -0.091 0.000 0.986 225 G CA 0.557 45.593 45.100 -0.107 0.000 0.683 225 G HN 1.423 nan 8.290 nan 0.000 0.527 226 A N -0.605 122.174 122.820 -0.068 0.000 1.978 226 A HA 0.295 4.615 4.320 -0.000 0.000 0.220 226 A C 1.735 179.272 177.584 -0.078 0.000 1.170 226 A CA 1.534 53.539 52.037 -0.053 0.000 0.636 226 A CB -0.106 18.875 19.000 -0.033 0.000 0.810 226 A HN 0.940 nan 8.150 nan 0.000 0.448 227 L N 1.321 122.482 121.223 -0.104 0.000 3.048 227 L HA 0.254 4.594 4.340 -0.000 0.000 0.234 227 L C 0.213 176.967 176.870 -0.194 0.000 1.318 227 L CA -0.135 54.607 54.840 -0.165 0.000 1.109 227 L CB -0.198 41.737 42.059 -0.206 0.000 1.480 227 L HN 0.445 nan 8.230 nan 0.000 0.495 228 T N -4.146 110.312 114.554 -0.160 0.000 2.838 228 T HA 0.808 5.158 4.350 -0.000 0.000 0.292 228 T C 0.558 175.244 174.700 -0.022 0.000 1.113 228 T CA 0.009 62.021 62.100 -0.147 0.000 1.008 228 T CB 2.395 71.090 68.868 -0.289 0.000 1.259 228 T HN 0.372 nan 8.240 nan 0.000 0.520 229 G N 2.140 110.977 108.800 0.062 0.000 2.583 229 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.292 229 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.292 229 G C 0.508 175.436 174.900 0.047 0.000 1.203 229 G CA 1.162 46.299 45.100 0.061 0.000 0.987 229 G HN 1.393 nan 8.290 nan 0.000 0.554 230 D N 0.570 120.992 120.400 0.037 0.000 2.371 230 D HA 0.040 4.680 4.640 -0.000 0.000 0.221 230 D C 1.556 177.881 176.300 0.043 0.000 0.986 230 D CA 1.363 55.389 54.000 0.042 0.000 0.899 230 D CB 0.012 40.837 40.800 0.041 0.000 0.902 230 D HN 0.405 nan 8.370 nan 0.000 0.530 231 K N 0.284 120.694 120.400 0.017 0.000 2.399 231 K HA 0.375 4.695 4.320 -0.000 0.000 0.204 231 K C 0.445 176.994 176.600 -0.085 0.000 1.023 231 K CA -0.295 55.989 56.287 -0.005 0.000 1.127 231 K CB 0.673 33.165 32.500 -0.014 0.000 0.856 231 K HN 0.194 nan 8.250 nan 0.000 0.514 232 A N 1.456 124.237 122.820 -0.064 0.000 2.520 232 A HA 0.183 4.503 4.320 -0.000 0.000 0.235 232 A C 0.510 177.944 177.584 -0.250 0.000 1.065 232 A CA -0.023 51.939 52.037 -0.125 0.000 0.764 232 A CB 0.008 19.015 19.000 0.011 0.000 1.002 232 A HN 0.253 nan 8.150 nan 0.000 0.502 233 M N 1.394 120.649 119.600 -0.575 0.000 2.232 233 M HA 0.302 4.782 4.480 -0.000 0.000 0.321 233 M C 0.740 176.829 176.300 -0.352 0.000 1.101 233 M CA 0.574 55.351 55.300 -0.871 0.000 1.181 233 M CB 0.646 32.039 32.600 -2.011 0.000 1.432 233 M HN 0.872 nan 8.290 nan 0.000 0.457 234 T N -0.655 113.906 114.554 0.012 0.000 2.900 234 T HA 0.923 5.273 4.350 -0.000 0.000 0.295 234 T C -0.868 173.969 174.700 0.228 0.000 1.044 234 T CA -0.882 61.312 62.100 0.156 0.000 0.995 234 T CB 2.043 70.997 68.868 0.142 0.000 1.072 234 T HN 0.873 nan 8.240 nan 0.000 0.473 235 A N 0.803 123.638 122.820 0.026 0.000 2.557 235 A HA 1.024 5.344 4.320 -0.000 0.000 0.292 235 A C -1.222 176.271 177.584 -0.152 0.000 1.139 235 A CA -0.697 51.264 52.037 -0.126 0.000 0.665 235 A CB 0.916 19.599 19.000 -0.527 0.000 1.285 235 A HN 1.836 nan 8.150 nan 0.000 0.433 236 A N -0.619 122.130 122.820 -0.119 0.000 2.469 236 A HA 0.695 5.015 4.320 -0.000 0.000 0.299 236 A C -0.538 177.048 177.584 0.004 0.000 1.098 236 A CA -0.492 51.523 52.037 -0.037 0.000 0.737 236 A CB 0.962 19.969 19.000 0.011 0.000 1.312 236 A HN 1.638 nan 8.150 nan 0.000 0.414 237 V N 1.447 121.391 119.914 0.051 0.000 2.644 237 V HA 0.354 4.474 4.120 -0.000 0.000 0.305 237 V C 1.641 177.766 176.094 0.052 0.000 1.053 237 V CA 2.274 64.623 62.300 0.081 0.000 1.186 237 V CB 0.207 32.074 31.823 0.074 0.000 0.895 237 V HN 2.200 nan 8.190 nan 0.000 0.490 238 G N 3.579 112.405 108.800 0.043 0.000 2.217 238 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.246 238 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.246 238 G C 0.216 175.129 174.900 0.023 0.000 0.990 238 G CA 0.296 45.407 45.100 0.018 0.000 0.627 238 G HN 0.756 nan 8.290 nan 0.000 0.522 239 E N 1.118 121.349 120.200 0.051 0.000 2.313 239 E HA 0.497 4.847 4.350 -0.000 0.000 0.276 239 E C 0.104 176.728 176.600 0.041 0.000 1.031 239 E CA -0.431 56.000 56.400 0.052 0.000 0.857 239 E CB 0.327 30.062 29.700 0.059 0.000 1.040 239 E HN 0.315 nan 8.360 nan 0.000 0.408 240 K N 2.990 123.376 120.400 -0.023 0.000 2.253 240 K HA 0.329 4.649 4.320 -0.000 0.000 0.277 240 K C -1.188 175.276 176.600 -0.228 0.000 1.053 240 K CA -0.609 55.562 56.287 -0.193 0.000 0.892 240 K CB 1.623 34.033 32.500 -0.150 0.000 1.102 240 K HN 0.206 nan 8.250 nan 0.000 0.469 241 V N 4.449 124.198 119.914 -0.275 0.000 2.540 241 V HA 0.297 4.417 4.120 -0.000 0.000 0.302 241 V C -0.768 175.183 176.094 -0.239 0.000 1.035 241 V CA -1.044 61.191 62.300 -0.109 0.000 0.873 241 V CB 1.625 33.570 31.823 0.204 0.000 0.992 241 V HN 0.566 nan 8.190 nan 0.000 0.428 242 L N 6.317 127.401 121.223 -0.232 0.000 2.275 242 L HA 0.613 4.953 4.340 -0.000 0.000 0.288 242 L C -0.500 176.359 176.870 -0.018 0.000 1.046 242 L CA 0.258 55.007 54.840 -0.153 0.000 0.805 242 L CB 0.966 42.764 42.059 -0.435 0.000 1.193 242 L HN 0.545 nan 8.230 nan 0.000 0.426 243 I N 6.116 126.754 120.570 0.113 0.000 2.359 243 I HA 0.297 4.467 4.170 -0.000 0.000 0.284 243 I C -0.568 175.683 176.117 0.223 0.000 1.018 243 I CA -0.756 60.638 61.300 0.157 0.000 1.173 243 I CB 1.469 39.543 38.000 0.124 0.000 1.326 243 I HN 0.221 nan 8.210 nan 0.000 0.462 244 V N 5.785 125.818 119.914 0.197 0.000 2.498 244 V HA 0.225 4.345 4.120 -0.000 0.000 0.279 244 V C -0.352 175.954 176.094 0.352 0.000 1.048 244 V CA -0.299 62.152 62.300 0.252 0.000 0.967 244 V CB 1.053 32.971 31.823 0.158 0.000 0.988 244 V HN 0.646 nan 8.190 nan 0.000 0.473 245 H N 2.689 121.912 119.070 0.255 0.000 2.667 245 H HA 0.649 5.205 4.556 0.000 0.000 0.353 245 H C -0.299 175.139 175.328 0.184 0.000 1.072 245 H CA -0.224 55.948 56.048 0.206 0.000 1.214 245 H CB 1.601 31.505 29.762 0.237 0.000 1.600 245 H HN 0.795 nan 8.280 nan 0.000 0.527 246 S N 4.518 120.414 115.700 0.326 0.000 2.599 246 S HA 0.474 4.944 4.470 -0.000 0.000 0.294 246 S C -1.119 173.589 174.600 0.180 0.000 1.094 246 S CA -0.941 57.403 58.200 0.240 0.000 0.931 246 S CB 2.459 65.786 63.200 0.211 0.000 1.093 246 S HN 0.616 nan 8.310 nan 0.000 0.488 247 Q N 0.526 120.387 119.800 0.100 0.000 2.406 247 Q HA 0.484 4.824 4.340 -0.000 0.000 0.244 247 Q C 0.084 176.087 176.000 0.006 0.000 0.884 247 Q CA -0.327 55.502 55.803 0.043 0.000 0.813 247 Q CB 1.614 30.377 28.738 0.042 0.000 1.368 247 Q HN 0.974 nan 8.270 nan 0.000 0.439 248 A N 3.104 125.907 122.820 -0.028 0.000 2.119 248 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 248 A C 1.215 178.759 177.584 -0.066 0.000 1.152 248 A CA 1.657 53.661 52.037 -0.055 0.000 0.708 248 A CB 0.146 19.087 19.000 -0.098 0.000 0.805 248 A HN 0.623 nan 8.150 nan 0.000 0.460 249 N N -1.907 116.770 118.700 -0.039 0.000 2.266 249 N HA 0.144 4.884 4.740 -0.000 0.000 0.217 249 N C 0.155 175.674 175.510 0.015 0.000 1.211 249 N CA 0.021 53.059 53.050 -0.020 0.000 0.881 249 N CB 0.542 39.025 38.487 -0.007 0.000 1.153 249 N HN 0.343 nan 8.380 nan 0.000 0.489 250 R N 0.134 120.641 120.500 0.012 0.000 2.643 250 R HA 0.245 4.585 4.340 -0.000 0.000 0.269 250 R C -1.550 174.736 176.300 -0.022 0.000 1.037 250 R CA -0.629 55.484 56.100 0.022 0.000 0.894 250 R CB 0.916 31.248 30.300 0.053 0.000 1.238 250 R HN 0.002 nan 8.270 nan 0.000 0.459 251 D N 1.184 121.567 120.400 -0.028 0.000 2.400 251 D HA 0.120 4.760 4.640 -0.000 0.000 0.238 251 D C -0.169 176.037 176.300 -0.156 0.000 1.157 251 D CA 0.770 54.679 54.000 -0.151 0.000 0.889 251 D CB 1.453 42.249 40.800 -0.007 0.000 1.199 251 D HN 0.426 nan 8.370 nan 0.000 0.436 252 T N -0.441 113.921 114.554 -0.320 0.000 2.864 252 T HA 0.583 4.933 4.350 -0.000 0.000 0.299 252 T C -1.397 173.117 174.700 -0.309 0.000 1.166 252 T CA -0.998 60.966 62.100 -0.226 0.000 1.007 252 T CB 1.038 69.816 68.868 -0.149 0.000 1.219 252 T HN 0.511 nan 8.240 nan 0.000 0.506 253 R N 1.999 122.380 120.500 -0.198 0.000 2.629 253 R HA 0.407 4.747 4.340 -0.000 0.000 0.275 253 R C -3.205 172.865 176.300 -0.384 0.000 1.719 253 R CA -1.768 54.238 56.100 -0.157 0.000 1.472 253 R CB 0.735 31.084 30.300 0.081 0.000 1.237 253 R HN 0.314 nan 8.270 nan 0.000 0.589 254 P HA 0.074 nan 4.420 nan 0.000 0.272 254 P C -1.115 175.427 177.300 -1.264 0.000 1.223 254 P CA 0.067 62.532 63.100 -1.058 0.000 0.784 254 P CB 0.486 31.457 31.700 -1.214 0.000 0.923 255 H N 0.869 119.326 119.070 -1.022 0.000 3.087 255 H HA 0.483 5.039 4.556 -0.000 0.000 0.348 255 H C -1.755 173.401 175.328 -0.288 0.000 1.092 255 H CA -0.919 54.750 56.048 -0.632 0.000 1.285 255 H CB 0.778 30.403 29.762 -0.228 0.000 1.875 255 H HN 0.196 nan 8.280 nan 0.000 0.512 256 L N 6.777 127.978 121.223 -0.037 0.000 2.259 256 L HA 0.407 4.747 4.340 -0.000 0.000 0.288 256 L C -0.924 176.120 176.870 0.290 0.000 1.051 256 L CA -0.182 54.804 54.840 0.244 0.000 0.824 256 L CB 0.089 42.208 42.059 0.100 0.000 1.206 256 L HN 0.594 nan 8.230 nan 0.000 0.429 257 I N 6.518 127.382 120.570 0.490 0.000 2.505 257 I HA 0.260 4.430 4.170 -0.000 0.000 0.287 257 I C 1.401 177.682 176.117 0.274 0.000 1.104 257 I CA 0.823 62.365 61.300 0.405 0.000 1.387 257 I CB 0.158 38.331 38.000 0.289 0.000 1.404 257 I HN 0.918 nan 8.210 nan 0.000 0.528 258 G N 4.140 113.034 108.800 0.157 0.000 2.194 258 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.236 258 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.236 258 G C 0.308 175.298 174.900 0.150 0.000 0.987 258 G CA -0.190 44.946 45.100 0.060 0.000 0.635 258 G HN 0.961 nan 8.290 nan 0.000 0.520 259 G N -1.417 107.380 108.800 -0.005 0.000 3.262 259 G HA2 0.775 4.735 3.960 -0.000 0.000 0.229 259 G HA3 0.775 4.735 3.960 -0.000 0.000 0.229 259 G C -0.876 173.431 174.900 -0.989 0.000 1.280 259 G CA -0.177 44.689 45.100 -0.390 0.000 0.951 259 G HN 0.625 nan 8.290 nan 0.000 0.589 260 H N -2.589 115.983 119.070 -0.830 0.000 2.960 260 H HA 0.553 5.109 4.556 0.000 0.000 0.323 260 H C -0.118 174.915 175.328 -0.491 0.000 1.326 260 H CA -0.187 55.598 56.048 -0.438 0.000 1.124 260 H CB 1.799 31.446 29.762 -0.193 0.000 1.853 260 H HN 0.792 nan 8.280 nan 0.000 0.536 261 G N 0.243 108.963 108.800 -0.133 0.000 2.504 261 G HA2 0.146 4.106 3.960 -0.000 0.000 0.326 261 G HA3 0.146 4.106 3.960 -0.000 0.000 0.326 261 G C -0.219 174.538 174.900 -0.239 0.000 1.073 261 G CA -0.387 44.448 45.100 -0.442 0.000 1.030 261 G HN 0.582 nan 8.290 nan 0.000 0.448 262 D N 1.188 121.563 120.400 -0.041 0.000 2.117 262 D HA -0.060 4.580 4.640 -0.000 0.000 0.197 262 D C -0.101 175.809 176.300 -0.650 0.000 0.987 262 D CA 1.580 55.436 54.000 -0.240 0.000 0.829 262 D CB 0.106 40.856 40.800 -0.083 0.000 0.961 262 D HN 0.506 nan 8.370 nan 0.000 0.460 263 Y N -0.863 119.313 120.300 -0.206 0.000 2.373 263 Y HA 0.475 5.025 4.550 0.000 0.000 0.336 263 Y C -0.447 175.115 175.900 -0.563 0.000 0.979 263 Y CA -0.942 56.880 58.100 -0.464 0.000 1.080 263 Y CB 2.306 40.378 38.460 -0.646 0.000 1.190 263 Y HN -0.419 nan 8.280 nan 0.000 0.446 264 V N 2.672 122.280 119.914 -0.511 0.000 2.482 264 V HA 0.204 4.324 4.120 -0.000 0.000 0.295 264 V C -0.984 174.906 176.094 -0.341 0.000 1.026 264 V CA -1.166 60.857 62.300 -0.461 0.000 0.856 264 V CB 1.406 32.842 31.823 -0.646 0.000 1.001 264 V HN 0.785 nan 8.190 nan 0.000 0.424 265 W N 4.063 125.369 121.300 0.011 0.000 2.081 265 W HA 0.326 4.986 4.660 0.000 0.000 0.433 265 W C 1.087 177.608 176.519 0.003 0.000 0.876 265 W CA -0.240 57.130 57.345 0.042 0.000 1.631 265 W CB 0.541 30.071 29.460 0.117 0.000 1.757 265 W HN 0.817 nan 8.180 nan 0.000 0.298 266 A N 1.772 124.676 122.820 0.141 0.000 2.015 266 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 266 A C 2.110 179.779 177.584 0.142 0.000 1.163 266 A CA 2.116 54.250 52.037 0.161 0.000 0.646 266 A CB -0.539 18.565 19.000 0.173 0.000 0.806 266 A HN 0.476 nan 8.150 nan 0.000 0.448 267 T N -4.531 110.090 114.554 0.112 0.000 3.088 267 T HA 0.354 4.704 4.350 -0.000 0.000 0.259 267 T C 1.478 176.152 174.700 -0.043 0.000 1.122 267 T CA 1.176 63.305 62.100 0.048 0.000 1.095 267 T CB -0.112 68.780 68.868 0.040 0.000 0.930 267 T HN 1.667 nan 8.240 nan 0.000 0.508 268 G N 1.304 110.086 108.800 -0.030 0.000 2.179 268 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.260 268 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.260 268 G C -0.088 174.473 174.900 -0.565 0.000 0.977 268 G CA 0.109 45.068 45.100 -0.235 0.000 0.641 268 G HN 0.615 nan 8.290 nan 0.000 0.533 269 K N 0.008 120.198 120.400 -0.351 0.000 2.307 269 K HA 0.571 4.891 4.320 -0.000 0.000 0.263 269 K C 0.632 177.127 176.600 -0.175 0.000 0.973 269 K CA -1.112 54.933 56.287 -0.404 0.000 0.846 269 K CB 0.867 33.245 32.500 -0.203 0.000 1.100 269 K HN 0.139 nan 8.250 nan 0.000 0.438 270 F N 0.644 120.514 119.950 -0.134 0.000 2.502 270 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 270 F C 1.406 177.247 175.800 0.069 0.000 1.111 270 F CA 0.243 58.138 58.000 -0.175 0.000 1.445 270 F CB 0.189 38.997 39.000 -0.320 0.000 1.081 270 F HN 0.414 nan 8.300 nan 0.000 0.558 271 N N -0.410 118.415 118.700 0.209 0.000 2.467 271 N HA -0.013 4.727 4.740 -0.000 0.000 0.184 271 N C 0.122 175.730 175.510 0.162 0.000 1.106 271 N CA 0.531 53.681 53.050 0.167 0.000 0.892 271 N CB -0.128 38.426 38.487 0.111 0.000 0.969 271 N HN -0.017 nan 8.380 nan 0.000 0.454 272 T N 3.376 118.045 114.554 0.192 0.000 2.728 272 T HA 0.285 4.635 4.350 -0.000 0.000 0.296 272 T C -2.467 172.377 174.700 0.239 0.000 0.940 272 T CA -1.291 60.912 62.100 0.171 0.000 1.013 272 T CB 1.665 70.614 68.868 0.133 0.000 0.912 272 T HN -0.027 nan 8.240 nan 0.000 0.484 273 P HA 0.123 nan 4.420 nan 0.000 0.265 273 P C -2.344 174.955 177.300 -0.001 0.000 1.187 273 P CA -1.092 62.075 63.100 0.112 0.000 0.766 273 P CB -0.287 31.447 31.700 0.056 0.000 0.820 274 P HA 0.114 nan 4.420 nan 0.000 0.275 274 P C -0.494 176.649 177.300 -0.262 0.000 1.228 274 P CA 0.014 62.813 63.100 -0.501 0.000 0.786 274 P CB 0.682 31.697 31.700 -1.142 0.000 0.927 275 D N 0.236 120.501 120.400 -0.226 0.000 2.357 275 D HA 0.238 4.878 4.640 -0.000 0.000 0.242 275 D C 0.236 176.393 176.300 -0.238 0.000 1.153 275 D CA 0.140 54.039 54.000 -0.168 0.000 0.918 275 D CB 0.755 41.490 40.800 -0.108 0.000 1.181 275 D HN 0.196 nan 8.370 nan 0.000 0.435 276 V N -2.553 117.234 119.914 -0.213 0.000 3.001 276 V HA 0.444 4.564 4.120 -0.000 0.000 0.314 276 V C -0.456 175.492 176.094 -0.242 0.000 1.099 276 V CA -0.961 61.157 62.300 -0.302 0.000 0.989 276 V CB 2.089 33.717 31.823 -0.324 0.000 1.040 276 V HN 0.511 nan 8.190 nan 0.000 0.434 277 D N 0.177 120.406 120.400 -0.284 0.000 2.870 277 D HA -0.136 4.504 4.640 -0.000 0.000 0.228 277 D C 0.191 176.425 176.300 -0.109 0.000 1.147 277 D CA 1.042 54.910 54.000 -0.220 0.000 0.757 277 D CB -0.685 39.988 40.800 -0.212 0.000 1.091 277 D HN 0.810 nan 8.370 nan 0.000 0.429 278 Q N 0.163 119.920 119.800 -0.072 0.000 2.314 278 Q HA 0.126 4.466 4.340 -0.000 0.000 0.258 278 Q C 1.781 177.909 176.000 0.212 0.000 0.954 278 Q CA 0.198 56.040 55.803 0.065 0.000 0.890 278 Q CB 1.004 29.775 28.738 0.055 0.000 1.210 278 Q HN 0.586 nan 8.270 nan 0.000 0.410 279 E N 0.902 121.218 120.200 0.194 0.000 2.075 279 E HA 0.021 4.371 4.350 -0.000 0.000 0.190 279 E C -0.306 176.300 176.600 0.011 0.000 0.969 279 E CA 0.618 57.072 56.400 0.090 0.000 0.815 279 E CB 0.363 30.119 29.700 0.094 0.000 0.776 279 E HN 0.365 nan 8.360 nan 0.000 0.457 280 T N 1.030 115.680 114.554 0.160 0.000 2.991 280 T HA 0.384 4.734 4.350 -0.000 0.000 0.303 280 T C -1.474 173.364 174.700 0.231 0.000 1.015 280 T CA -0.874 61.254 62.100 0.046 0.000 1.007 280 T CB 0.846 69.716 68.868 0.003 0.000 1.034 280 T HN 0.371 nan 8.240 nan 0.000 0.446 281 W N 2.204 123.527 121.300 0.038 0.000 2.594 281 W HA 0.883 5.543 4.660 -0.000 0.000 0.365 281 W C -1.266 175.333 176.519 0.134 0.000 1.196 281 W CA -1.432 55.955 57.345 0.070 0.000 1.258 281 W CB 0.679 30.166 29.460 0.045 0.000 1.405 281 W HN 0.513 nan 8.180 nan 0.000 0.640 282 F N 1.982 122.050 119.950 0.196 0.000 2.557 282 F HA 0.609 5.136 4.527 0.000 0.000 0.316 282 F C -1.275 174.580 175.800 0.092 0.000 1.141 282 F CA -1.671 56.367 58.000 0.064 0.000 0.922 282 F CB 1.020 40.051 39.000 0.051 0.000 1.194 282 F HN 0.261 nan 8.300 nan 0.000 0.443 283 I N 8.413 128.635 120.570 -0.581 0.000 2.410 283 I HA 0.361 4.531 4.170 -0.000 0.000 0.286 283 I C -2.334 173.402 176.117 -0.636 0.000 1.009 283 I CA -2.104 58.968 61.300 -0.379 0.000 1.111 283 I CB 2.006 39.901 38.000 -0.175 0.000 1.262 283 I HN 0.363 nan 8.210 nan 0.000 0.443 284 P HA 0.104 nan 4.420 nan 0.000 0.274 284 P C 0.185 177.417 177.300 -0.114 0.000 1.231 284 P CA -0.110 62.846 63.100 -0.241 0.000 0.790 284 P CB 0.751 32.467 31.700 0.026 0.000 0.951 285 G N 0.599 109.362 108.800 -0.063 0.000 2.265 285 G HA2 0.279 4.239 3.960 -0.000 0.000 0.240 285 G HA3 0.279 4.239 3.960 -0.000 0.000 0.240 285 G C 1.008 175.933 174.900 0.041 0.000 1.270 285 G CA 0.368 45.464 45.100 -0.008 0.000 0.901 285 G HN 0.909 nan 8.290 nan 0.000 0.507 286 G N -0.252 108.588 108.800 0.067 0.000 2.132 286 G HA2 0.290 4.250 3.960 -0.000 0.000 0.234 286 G HA3 0.290 4.250 3.960 -0.000 0.000 0.234 286 G C 0.293 175.334 174.900 0.234 0.000 0.989 286 G CA 0.672 45.883 45.100 0.184 0.000 0.676 286 G HN 2.134 nan 8.290 nan 0.000 0.522 287 A N -1.302 121.586 122.820 0.113 0.000 2.594 287 A HA 1.105 5.425 4.320 -0.000 0.000 0.291 287 A C -0.104 177.511 177.584 0.051 0.000 1.105 287 A CA 0.251 52.346 52.037 0.095 0.000 0.694 287 A CB 1.235 20.267 19.000 0.053 0.000 1.291 287 A HN 2.085 nan 8.150 nan 0.000 0.410 288 A N -0.392 122.441 122.820 0.022 0.000 2.356 288 A HA 0.935 5.255 4.320 -0.000 0.000 0.323 288 A C 0.194 177.787 177.584 0.016 0.000 1.119 288 A CA -0.059 52.000 52.037 0.036 0.000 0.790 288 A CB 1.457 20.458 19.000 0.002 0.000 1.273 288 A HN 2.193 nan 8.150 nan 0.000 0.452 289 G N -1.137 107.730 108.800 0.112 0.000 2.730 289 G HA2 0.826 4.786 3.960 -0.000 0.000 0.289 289 G HA3 0.826 4.786 3.960 -0.000 0.000 0.289 289 G C -0.912 174.129 174.900 0.235 0.000 1.341 289 G CA -0.091 45.102 45.100 0.154 0.000 0.932 289 G HN 1.802 nan 8.290 nan 0.000 0.481 290 A N -1.092 121.906 122.820 0.297 0.000 2.488 290 A HA 0.919 5.239 4.320 -0.000 0.000 0.298 290 A C -0.499 177.320 177.584 0.392 0.000 1.044 290 A CA 0.014 52.273 52.037 0.370 0.000 0.693 290 A CB 1.592 20.821 19.000 0.381 0.000 1.272 290 A HN 2.164 nan 8.150 nan 0.000 0.402 291 A N 1.172 124.161 122.820 0.282 0.000 2.371 291 A HA 0.787 5.107 4.320 -0.000 0.000 0.311 291 A C -1.374 176.365 177.584 0.258 0.000 1.068 291 A CA -0.392 51.677 52.037 0.054 0.000 0.744 291 A CB 0.839 19.658 19.000 -0.302 0.000 1.239 291 A HN 1.444 nan 8.150 nan 0.000 0.435 292 F N 2.477 122.502 119.950 0.124 0.000 2.444 292 F HA 0.683 5.210 4.527 0.000 0.000 0.342 292 F C -1.226 174.681 175.800 0.179 0.000 1.121 292 F CA -0.594 57.535 58.000 0.215 0.000 0.997 292 F CB 1.335 40.536 39.000 0.335 0.000 1.130 292 F HN 0.588 nan 8.300 nan 0.000 0.454 293 Y N 3.558 123.815 120.300 -0.070 0.000 2.470 293 Y HA 0.450 5.000 4.550 -0.000 0.000 0.341 293 Y C -0.976 174.784 175.900 -0.233 0.000 1.021 293 Y CA -1.130 56.881 58.100 -0.148 0.000 1.025 293 Y CB 1.964 40.194 38.460 -0.384 0.000 1.266 293 Y HN 0.518 nan 8.280 nan 0.000 0.448 294 T N 7.147 121.298 114.554 -0.672 0.000 2.733 294 T HA 0.359 4.709 4.350 -0.000 0.000 0.294 294 T C -0.542 173.529 174.700 -1.049 0.000 0.956 294 T CA -0.202 61.548 62.100 -0.584 0.000 0.987 294 T CB -0.411 68.321 68.868 -0.227 0.000 0.920 294 T HN 0.355 nan 8.240 nan 0.000 0.470 295 F N 2.604 122.185 119.950 -0.615 0.000 2.572 295 F HA 0.119 4.647 4.527 0.000 0.000 0.370 295 F C 1.826 177.486 175.800 -0.232 0.000 1.103 295 F CA 0.249 58.003 58.000 -0.410 0.000 1.286 295 F CB 0.777 39.654 39.000 -0.205 0.000 1.105 295 F HN 0.499 nan 8.300 nan 0.000 0.583 296 Q N 1.083 120.917 119.800 0.056 0.000 2.211 296 Q HA 0.167 4.507 4.340 -0.000 0.000 0.242 296 Q C -0.325 175.708 176.000 0.054 0.000 0.825 296 Q CA 0.250 56.070 55.803 0.029 0.000 0.951 296 Q CB 1.297 30.024 28.738 -0.017 0.000 1.130 296 Q HN 0.612 nan 8.270 nan 0.000 0.496 297 Q N 1.178 121.098 119.800 0.200 0.000 2.372 297 Q HA 0.471 4.811 4.340 -0.000 0.000 0.273 297 Q C -2.506 173.718 176.000 0.373 0.000 1.078 297 Q CA -1.778 54.109 55.803 0.140 0.000 0.806 297 Q CB 2.948 31.689 28.738 0.004 0.000 1.332 297 Q HN -0.017 nan 8.270 nan 0.000 0.435 298 P HA 0.538 nan 4.420 nan 0.000 0.279 298 P C 0.039 177.579 177.300 0.399 0.000 1.276 298 P CA 0.264 63.574 63.100 0.350 0.000 0.801 298 P CB 1.123 32.992 31.700 0.282 0.000 1.127 299 G N -0.428 108.558 108.800 0.311 0.000 2.362 299 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.517 299 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.517 299 G C -1.419 173.634 174.900 0.255 0.000 1.256 299 G CA -0.759 44.472 45.100 0.218 0.000 1.027 299 G HN 0.455 nan 8.290 nan 0.000 0.491 300 I N 0.914 121.567 120.570 0.137 0.000 2.365 300 I HA 0.552 4.722 4.170 -0.000 0.000 0.291 300 I C -0.255 175.952 176.117 0.149 0.000 1.004 300 I CA -0.864 60.536 61.300 0.166 0.000 1.311 300 I CB 0.488 38.502 38.000 0.023 0.000 1.401 300 I HN 0.422 nan 8.210 nan 0.000 0.491 301 Y N 3.463 123.891 120.300 0.213 0.000 2.509 301 Y HA 0.703 5.253 4.550 -0.000 0.000 0.341 301 Y C 0.407 176.492 175.900 0.309 0.000 1.038 301 Y CA -1.128 57.139 58.100 0.277 0.000 1.089 301 Y CB 1.746 40.435 38.460 0.381 0.000 1.241 301 Y HN 0.614 nan 8.280 nan 0.000 0.468 302 A N 1.847 124.949 122.820 0.470 0.000 2.317 302 A HA 0.595 4.915 4.320 -0.000 0.000 0.327 302 A C -2.081 175.829 177.584 0.543 0.000 1.178 302 A CA -0.598 51.747 52.037 0.513 0.000 0.817 302 A CB 0.391 19.653 19.000 0.437 0.000 1.189 302 A HN 0.696 nan 8.150 nan 0.000 0.489 303 Y N 2.964 123.506 120.300 0.404 0.000 2.328 303 Y HA 0.537 5.087 4.550 -0.000 0.000 0.337 303 Y C -0.328 175.745 175.900 0.288 0.000 0.966 303 Y CA -0.622 57.673 58.100 0.326 0.000 1.136 303 Y CB 1.531 40.205 38.460 0.356 0.000 1.170 303 Y HN 0.870 nan 8.280 nan 0.000 0.470 304 V N 3.257 123.041 119.914 -0.215 0.000 3.130 304 V HA 0.561 4.681 4.120 -0.000 0.000 0.310 304 V C -1.024 174.946 176.094 -0.207 0.000 1.158 304 V CA -1.193 61.025 62.300 -0.138 0.000 1.029 304 V CB 1.974 33.623 31.823 -0.291 0.000 1.057 304 V HN 0.830 nan 8.190 nan 0.000 0.436 305 N N 1.605 120.253 118.700 -0.087 0.000 2.411 305 N HA 0.134 4.874 4.740 -0.000 0.000 0.259 305 N C 0.261 175.671 175.510 -0.166 0.000 1.103 305 N CA 0.102 53.075 53.050 -0.128 0.000 0.954 305 N CB 0.314 38.751 38.487 -0.084 0.000 1.085 305 N HN 0.963 nan 8.380 nan 0.000 0.485 306 H N 3.275 122.225 119.070 -0.200 0.000 2.645 306 H HA 0.059 4.615 4.556 0.000 0.000 0.300 306 H C -0.338 174.928 175.328 -0.103 0.000 1.065 306 H CA -0.052 55.893 56.048 -0.172 0.000 1.173 306 H CB -0.154 29.493 29.762 -0.192 0.000 1.383 306 H HN 0.525 nan 8.280 nan 0.000 0.566 307 N N 1.538 120.234 118.700 -0.007 0.000 2.415 307 N HA -0.020 4.720 4.740 -0.000 0.000 0.250 307 N C 1.083 176.530 175.510 -0.106 0.000 1.127 307 N CA -0.148 52.891 53.050 -0.019 0.000 0.945 307 N CB 0.425 38.904 38.487 -0.013 0.000 1.196 307 N HN 0.371 nan 8.380 nan 0.000 0.499 308 L N 3.850 125.009 121.223 -0.106 0.000 2.275 308 L HA -0.085 4.255 4.340 -0.000 0.000 0.215 308 L C 1.934 178.796 176.870 -0.013 0.000 1.119 308 L CA 0.686 55.467 54.840 -0.099 0.000 0.790 308 L CB -0.102 41.933 42.059 -0.041 0.000 0.919 308 L HN 0.581 nan 8.230 nan 0.000 0.443 309 I N -0.252 120.302 120.570 -0.027 0.000 2.202 309 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 309 I C 2.401 178.470 176.117 -0.080 0.000 1.091 309 I CA 1.313 62.598 61.300 -0.025 0.000 1.368 309 I CB -0.308 37.679 38.000 -0.021 0.000 1.058 309 I HN 0.256 nan 8.210 nan 0.000 0.410 310 E N 1.175 121.306 120.200 -0.114 0.000 2.085 310 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 310 E C 2.360 178.797 176.600 -0.272 0.000 0.994 310 E CA 1.368 57.667 56.400 -0.168 0.000 0.801 310 E CB -0.234 29.378 29.700 -0.147 0.000 0.743 310 E HN 0.534 nan 8.360 nan 0.000 0.453 311 A N 0.607 123.209 122.820 -0.363 0.000 1.858 311 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 311 A C 1.787 178.972 177.584 -0.664 0.000 1.190 311 A CA 1.341 52.983 52.037 -0.659 0.000 0.617 311 A CB -0.537 17.856 19.000 -1.012 0.000 0.827 311 A HN 0.232 nan 8.150 nan 0.000 0.443 312 F N -1.557 118.311 119.950 -0.136 0.000 2.717 312 F HA 0.176 4.703 4.527 -0.000 0.000 0.297 312 F C 2.325 178.066 175.800 -0.098 0.000 1.113 312 F CA 0.176 58.113 58.000 -0.105 0.000 1.319 312 F CB 0.483 39.427 39.000 -0.093 0.000 1.097 312 F HN 0.106 nan 8.300 nan 0.000 0.595 313 E N 0.256 120.473 120.200 0.028 0.000 2.162 313 E HA 0.157 4.507 4.350 -0.000 0.000 0.193 313 E C 2.021 178.563 176.600 -0.097 0.000 0.953 313 E CA 0.723 57.108 56.400 -0.024 0.000 0.849 313 E CB 0.193 29.879 29.700 -0.024 0.000 0.810 313 E HN 0.376 nan 8.360 nan 0.000 0.470 314 L N -0.922 120.215 121.223 -0.143 0.000 2.554 314 L HA 0.291 4.631 4.340 -0.000 0.000 0.225 314 L C 1.338 178.072 176.870 -0.227 0.000 1.104 314 L CA 0.624 55.346 54.840 -0.195 0.000 0.866 314 L CB 0.467 42.423 42.059 -0.172 0.000 1.047 314 L HN 0.248 nan 8.230 nan 0.000 0.468 315 G N 0.015 108.668 108.800 -0.246 0.000 2.227 315 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.168 315 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.168 315 G C 0.417 175.042 174.900 -0.460 0.000 1.006 315 G CA -0.149 44.787 45.100 -0.274 0.000 0.684 315 G HN 0.278 nan 8.290 nan 0.000 0.489 316 A N 0.305 122.772 122.820 -0.588 0.000 3.126 316 A HA 0.860 5.180 4.320 -0.000 0.000 0.268 316 A C 0.624 177.689 177.584 -0.866 0.000 1.605 316 A CA 1.054 52.477 52.037 -1.023 0.000 1.305 316 A CB -0.610 17.947 19.000 -0.739 0.000 1.160 316 A HN 2.001 nan 8.150 nan 0.000 0.609 317 A N 0.458 122.911 122.820 -0.612 0.000 2.408 317 A HA 0.801 5.121 4.320 -0.000 0.000 0.295 317 A C -0.190 177.436 177.584 0.071 0.000 1.040 317 A CA 0.194 52.135 52.037 -0.160 0.000 0.707 317 A CB 0.984 19.825 19.000 -0.264 0.000 1.235 317 A HN 1.630 nan 8.150 nan 0.000 0.418 318 A N 1.775 124.798 122.820 0.338 0.000 2.346 318 A HA 0.896 5.216 4.320 -0.000 0.000 0.313 318 A C -0.584 177.154 177.584 0.257 0.000 1.140 318 A CA -0.555 51.589 52.037 0.177 0.000 0.826 318 A CB 0.877 19.994 19.000 0.195 0.000 1.332 318 A HN 0.960 nan 8.150 nan 0.000 0.457 319 H N -1.130 117.984 119.070 0.073 0.000 2.622 319 H HA 0.578 5.134 4.556 -0.000 0.000 0.363 319 H C -1.676 173.641 175.328 -0.020 0.000 1.151 319 H CA -0.438 55.687 56.048 0.128 0.000 1.184 319 H CB 1.921 31.749 29.762 0.110 0.000 1.643 319 H HN 0.522 nan 8.280 nan 0.000 0.531 320 F N 1.277 121.377 119.950 0.250 0.000 2.469 320 F HA 0.352 4.879 4.527 0.000 0.000 0.332 320 F C -0.070 175.811 175.800 0.136 0.000 1.103 320 F CA -0.835 57.225 58.000 0.099 0.000 0.979 320 F CB 1.634 40.645 39.000 0.020 0.000 1.137 320 F HN 0.236 nan 8.300 nan 0.000 0.463 321 K N 2.807 123.343 120.400 0.227 0.000 2.213 321 K HA 0.656 4.976 4.320 -0.000 0.000 0.270 321 K C -1.363 175.306 176.600 0.116 0.000 1.002 321 K CA -0.657 55.734 56.287 0.175 0.000 0.868 321 K CB 1.995 34.563 32.500 0.114 0.000 1.093 321 K HN 0.300 nan 8.250 nan 0.000 0.454 322 V N 2.796 122.786 119.914 0.127 0.000 2.483 322 V HA 0.233 4.353 4.120 -0.000 0.000 0.297 322 V C 0.167 176.316 176.094 0.091 0.000 1.027 322 V CA -0.943 61.372 62.300 0.025 0.000 0.855 322 V CB 1.584 33.387 31.823 -0.034 0.000 0.995 322 V HN 0.935 nan 8.190 nan 0.000 0.424 323 T N 1.491 116.078 114.554 0.055 0.000 2.899 323 T HA 0.862 5.212 4.350 -0.000 0.000 0.284 323 T C 0.393 175.144 174.700 0.086 0.000 1.004 323 T CA 0.303 62.448 62.100 0.075 0.000 1.043 323 T CB 1.700 70.601 68.868 0.056 0.000 1.013 323 T HN 1.819 nan 8.240 nan 0.000 0.518 324 G N 0.777 109.636 108.800 0.097 0.000 2.331 324 G HA2 0.138 4.098 3.960 -0.000 0.000 0.402 324 G HA3 0.138 4.098 3.960 -0.000 0.000 0.402 324 G C -1.589 173.388 174.900 0.127 0.000 1.275 324 G CA -1.038 44.120 45.100 0.097 0.000 1.003 324 G HN 0.885 nan 8.290 nan 0.000 0.500 325 E N 0.064 120.333 120.200 0.115 0.000 2.197 325 E HA 0.279 4.629 4.350 -0.000 0.000 0.281 325 E C -0.099 176.603 176.600 0.170 0.000 0.995 325 E CA -0.704 55.778 56.400 0.137 0.000 0.808 325 E CB 1.699 31.454 29.700 0.092 0.000 1.093 325 E HN 0.513 nan 8.360 nan 0.000 0.394 326 W N 4.039 125.372 121.300 0.055 0.000 2.181 326 W HA 0.039 4.699 4.660 -0.000 0.000 0.335 326 W C -0.383 176.168 176.519 0.053 0.000 1.310 326 W CA 0.117 57.496 57.345 0.058 0.000 1.226 326 W CB 0.737 30.224 29.460 0.046 0.000 1.155 326 W HN 0.449 nan 8.180 nan 0.000 0.565 327 N N 4.521 122.754 118.700 -0.778 0.000 2.558 327 N HA 0.033 4.773 4.740 -0.000 0.000 0.242 327 N C 0.260 175.465 175.510 -0.509 0.000 0.979 327 N CA -0.094 52.675 53.050 -0.468 0.000 0.931 327 N CB 0.508 38.779 38.487 -0.359 0.000 1.122 327 N HN 0.374 nan 8.380 nan 0.000 0.508 328 D N 1.383 121.728 120.400 -0.091 0.000 2.312 328 D HA -0.130 4.510 4.640 -0.000 0.000 0.211 328 D C 0.760 177.087 176.300 0.045 0.000 0.964 328 D CA 0.573 54.644 54.000 0.118 0.000 0.877 328 D CB 0.489 41.419 40.800 0.217 0.000 0.924 328 D HN 0.605 nan 8.370 nan 0.000 0.515 329 D N 0.860 121.250 120.400 -0.016 0.000 2.097 329 D HA -0.091 4.549 4.640 -0.000 0.000 0.195 329 D C 2.305 178.588 176.300 -0.027 0.000 0.989 329 D CA 0.641 54.633 54.000 -0.013 0.000 0.827 329 D CB -0.115 40.672 40.800 -0.023 0.000 0.966 329 D HN 0.154 nan 8.370 nan 0.000 0.456 330 L N -1.104 120.067 121.223 -0.087 0.000 2.093 330 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 330 L C 1.267 178.116 176.870 -0.035 0.000 1.085 330 L CA 0.564 55.355 54.840 -0.082 0.000 0.755 330 L CB -0.071 41.897 42.059 -0.151 0.000 0.904 330 L HN 0.170 nan 8.230 nan 0.000 0.435 331 M N -1.354 118.232 119.600 -0.024 0.000 2.373 331 M HA 0.294 4.774 4.480 -0.000 0.000 0.290 331 M C -1.454 175.061 176.300 0.359 0.000 1.143 331 M CA -0.125 55.268 55.300 0.156 0.000 0.949 331 M CB 2.341 35.074 32.600 0.221 0.000 1.756 331 M HN -0.249 nan 8.290 nan 0.000 0.494 332 T N 1.472 116.196 114.554 0.284 0.000 2.923 332 T HA 0.401 4.751 4.350 -0.000 0.000 0.311 332 T C -1.447 173.345 174.700 0.152 0.000 1.183 332 T CA -0.371 61.896 62.100 0.279 0.000 1.020 332 T CB 1.867 70.865 68.868 0.217 0.000 1.165 332 T HN 0.666 nan 8.240 nan 0.000 0.482 333 S N 3.330 119.084 115.700 0.090 0.000 2.494 333 S HA 0.268 4.738 4.470 -0.000 0.000 0.312 333 S C 1.444 176.062 174.600 0.031 0.000 1.121 333 S CA -0.649 57.572 58.200 0.034 0.000 1.068 333 S CB -0.252 62.935 63.200 -0.021 0.000 1.141 333 S HN 0.545 nan 8.310 nan 0.000 0.527 334 V N 5.062 124.999 119.914 0.037 0.000 2.427 334 V HA 0.063 4.183 4.120 -0.000 0.000 0.248 334 V C 0.692 176.796 176.094 0.016 0.000 1.051 334 V CA 1.119 63.437 62.300 0.030 0.000 1.048 334 V CB -0.468 31.375 31.823 0.032 0.000 0.666 334 V HN 0.738 nan 8.190 nan 0.000 0.456 335 L N 0.073 121.303 121.223 0.011 0.000 2.441 335 L HA 0.768 5.108 4.340 -0.000 0.000 0.270 335 L C -0.070 176.797 176.870 -0.005 0.000 0.973 335 L CA -0.466 54.375 54.840 0.002 0.000 0.842 335 L CB 1.090 43.151 42.059 0.004 0.000 1.239 335 L HN 0.032 nan 8.230 nan 0.000 0.406 336 A N 5.635 128.447 122.820 -0.013 0.000 2.425 336 A HA 0.592 4.912 4.320 -0.000 0.000 0.242 336 A C -2.231 175.342 177.584 -0.019 0.000 1.077 336 A CA -0.920 51.103 52.037 -0.023 0.000 0.781 336 A CB -0.748 18.233 19.000 -0.032 0.000 1.020 336 A HN 0.668 nan 8.150 nan 0.000 0.494 337 P HA 0.080 nan 4.420 nan 0.000 0.257 337 P C -0.345 176.944 177.300 -0.017 0.000 1.162 337 P CA 1.019 64.108 63.100 -0.019 0.000 0.762 337 P CB 0.252 31.938 31.700 -0.024 0.000 0.753 338 S N 1.329 117.021 115.700 -0.013 0.000 2.588 338 S HA 0.702 5.172 4.470 -0.000 0.000 0.269 338 S C 0.086 174.680 174.600 -0.009 0.000 1.157 338 S CA -0.736 57.457 58.200 -0.012 0.000 0.824 338 S CB 1.036 64.230 63.200 -0.010 0.000 1.126 338 S HN 0.475 nan 8.310 nan 0.000 0.464 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 339 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925