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 2p9b_1_A DATA FIRST_RESID 9 DATA SEQUENCE PIVEPFALAH ATIVTGDKAG TILRNXTIVV GADGRIEQVA PSIETSIPAE DATA SEQUENCE YHYLDGTGKI VXPGLINAHT HLFSXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXYXAATVK HNATTLLESG VTTIRTLGDV GYEVVTLRDQ IDAGQILGPR DATA SEQUENCE ILASGPLXAI PEGHGAPLIA LTSGTPEEAR TAVAQNLKAG VNAIKIAATG DATA SEQUENCE GVTDAQEIXX XXXXQXSVEQ XRAICDEAHQ YGVIVGAHAQ SPEGVRRSLL DATA SEQUENCE AGVDTIEHGS VLDDELIGXF RHNPNALRGY SALIPTLSAG LPLTLLGQDV DATA SEQUENCE TGITDIQLEN SKNVVGGXVS GARQAHEAGL XIGVGTDTGX TFVPQYATWR DATA SEQUENCE ELELLVAYAG FSPAEALHAA TAVNASILGV DAETGSLEVG KSADLLVLNA DATA SEQUENCE NPLDDLRALE HPALVIAAGH PVWRPGPKRF ADIDALLDEA YA 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.390 177.300 0.151 0.000 1.155 9 P CA 0.000 63.146 63.100 0.077 0.000 0.800 9 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 10 I N 1.056 121.716 120.570 0.151 0.000 2.437 10 I HA 0.363 4.534 4.170 0.002 0.000 0.298 10 I C 0.467 176.658 176.117 0.124 0.000 0.984 10 I CA -1.349 60.030 61.300 0.131 0.000 1.214 10 I CB 2.220 40.264 38.000 0.073 0.000 1.365 10 I HN 0.054 nan 8.210 nan 0.000 0.469 11 V N 5.547 125.475 119.914 0.023 0.000 2.405 11 V HA 0.074 4.195 4.120 0.002 0.000 0.264 11 V C 0.245 176.289 176.094 -0.083 0.000 1.048 11 V CA -0.314 61.912 62.300 -0.124 0.000 0.966 11 V CB -0.070 31.594 31.823 -0.265 0.000 1.015 11 V HN 0.672 nan 8.190 nan 0.000 0.477 12 E N 7.869 128.047 120.200 -0.036 0.000 2.167 12 E HA 0.274 4.625 4.350 0.002 0.000 0.284 12 E C -2.274 174.217 176.600 -0.181 0.000 1.016 12 E CA -1.786 54.532 56.400 -0.137 0.000 0.817 12 E CB 1.096 30.734 29.700 -0.104 0.000 1.080 12 E HN 0.499 nan 8.360 nan 0.000 0.397 13 P HA -0.024 nan 4.420 nan 0.000 0.267 13 P C -0.868 176.155 177.300 -0.462 0.000 1.200 13 P CA 0.343 63.020 63.100 -0.705 0.000 0.772 13 P CB 0.266 31.088 31.700 -1.462 0.000 0.855 14 F N -0.894 118.887 119.950 -0.281 0.000 2.779 14 F HA 0.811 5.339 4.527 0.002 0.000 0.316 14 F C -1.965 173.951 175.800 0.193 0.000 1.164 14 F CA -1.603 56.425 58.000 0.047 0.000 0.924 14 F CB 0.844 39.892 39.000 0.080 0.000 1.348 14 F HN 0.453 nan 8.300 nan 0.000 0.467 15 A N 1.783 124.868 122.820 0.442 0.000 2.381 15 A HA 0.700 5.021 4.320 0.002 0.000 0.299 15 A C -2.279 175.448 177.584 0.239 0.000 1.049 15 A CA -0.615 51.576 52.037 0.257 0.000 0.715 15 A CB 1.483 20.626 19.000 0.238 0.000 1.222 15 A HN 1.087 nan 8.150 nan 0.000 0.428 16 L N 2.954 124.284 121.223 0.178 0.000 2.262 16 L HA 0.784 5.125 4.340 0.002 0.000 0.288 16 L C 0.203 177.050 176.870 -0.039 0.000 1.035 16 L CA 0.094 54.968 54.840 0.057 0.000 0.820 16 L CB 0.719 42.859 42.059 0.135 0.000 1.204 16 L HN 0.914 nan 8.230 nan 0.000 0.424 17 A N 3.044 125.766 122.820 -0.163 0.000 2.322 17 A HA 0.649 4.970 4.320 0.002 0.000 0.327 17 A C 0.065 177.563 177.584 -0.144 0.000 1.134 17 A CA -0.328 51.584 52.037 -0.209 0.000 0.831 17 A CB 0.370 19.206 19.000 -0.274 0.000 1.288 17 A HN 0.909 nan 8.150 nan 0.000 0.472 18 H N -2.286 116.822 119.070 0.064 0.000 2.899 18 H HA -0.192 4.365 4.556 0.002 0.000 0.282 18 H C 0.438 175.786 175.328 0.033 0.000 1.198 18 H CA 0.827 56.907 56.048 0.054 0.000 1.140 18 H CB -2.046 27.757 29.762 0.069 0.000 1.317 18 H HN 1.153 nan 8.280 nan 0.000 0.375 19 A N 0.431 123.304 122.820 0.088 0.000 2.282 19 A HA 0.597 4.919 4.320 0.002 0.000 0.319 19 A C 0.561 178.178 177.584 0.055 0.000 1.121 19 A CA -0.166 51.910 52.037 0.064 0.000 0.836 19 A CB 0.931 19.955 19.000 0.040 0.000 1.146 19 A HN 0.180 nan 8.150 nan 0.000 0.494 20 T N 2.247 116.828 114.554 0.046 0.000 2.733 20 T HA 0.431 4.782 4.350 0.002 0.000 0.294 20 T C -0.046 174.674 174.700 0.033 0.000 0.956 20 T CA 0.245 62.369 62.100 0.039 0.000 0.987 20 T CB -0.108 68.780 68.868 0.034 0.000 0.920 20 T HN 0.392 nan 8.240 nan 0.000 0.470 21 I N 3.570 124.158 120.570 0.031 0.000 2.325 21 I HA 0.255 4.426 4.170 0.002 0.000 0.291 21 I C -0.067 176.068 176.117 0.030 0.000 1.019 21 I CA -0.734 60.584 61.300 0.030 0.000 1.302 21 I CB 1.275 39.291 38.000 0.027 0.000 1.401 21 I HN 0.239 nan 8.210 nan 0.000 0.485 22 V N 6.112 126.046 119.914 0.033 0.000 2.318 22 V HA 0.031 4.152 4.120 0.002 0.000 0.271 22 V C 1.320 177.439 176.094 0.041 0.000 1.030 22 V CA -0.157 62.164 62.300 0.036 0.000 0.844 22 V CB 1.026 32.872 31.823 0.038 0.000 1.015 22 V HN 0.958 nan 8.190 nan 0.000 0.460 23 T N 0.862 115.440 114.554 0.040 0.000 2.833 23 T HA -0.026 4.325 4.350 0.002 0.000 0.269 23 T C 1.597 176.339 174.700 0.069 0.000 1.054 23 T CA 1.148 63.276 62.100 0.046 0.000 1.135 23 T CB -0.226 68.664 68.868 0.037 0.000 0.869 23 T HN 1.536 nan 8.240 nan 0.000 0.466 24 G N 2.465 111.314 108.800 0.081 0.000 2.143 24 G HA2 -0.224 3.737 3.960 0.002 0.000 0.248 24 G HA3 -0.224 3.737 3.960 0.002 0.000 0.248 24 G C -0.255 174.778 174.900 0.222 0.000 0.991 24 G CA 0.222 45.402 45.100 0.132 0.000 0.689 24 G HN 1.010 nan 8.290 nan 0.000 0.522 25 D N -0.175 120.289 120.400 0.106 0.000 2.383 25 D HA 0.358 4.999 4.640 0.002 0.000 0.248 25 D C 1.697 177.818 176.300 -0.298 0.000 1.170 25 D CA -0.223 53.779 54.000 0.005 0.000 0.977 25 D CB 0.565 41.350 40.800 -0.024 0.000 1.120 25 D HN 0.194 nan 8.370 nan 0.000 0.481 26 K N 0.246 120.201 120.400 -0.743 0.000 2.152 26 K HA -0.140 4.181 4.320 0.002 0.000 0.206 26 K C 1.657 178.105 176.600 -0.253 0.000 1.048 26 K CA 1.449 57.325 56.287 -0.686 0.000 0.933 26 K CB -1.060 31.106 32.500 -0.557 0.000 0.721 26 K HN 0.453 nan 8.250 nan 0.000 0.447 27 A N 1.147 123.867 122.820 -0.167 0.000 2.119 27 A HA 0.238 4.559 4.320 0.002 0.000 0.216 27 A C 1.580 179.135 177.584 -0.047 0.000 1.152 27 A CA 1.089 53.075 52.037 -0.085 0.000 0.708 27 A CB -0.559 18.403 19.000 -0.063 0.000 0.805 27 A HN 0.566 nan 8.150 nan 0.000 0.460 28 G N -0.810 107.968 108.800 -0.038 0.000 2.149 28 G HA2 -0.204 3.757 3.960 0.002 0.000 0.235 28 G HA3 -0.204 3.757 3.960 0.002 0.000 0.235 28 G C 0.238 175.140 174.900 0.004 0.000 1.018 28 G CA 0.265 45.364 45.100 -0.001 0.000 0.728 28 G HN 0.601 nan 8.290 nan 0.000 0.508 29 T N 0.934 115.486 114.554 -0.003 0.000 2.940 29 T HA 0.469 4.820 4.350 0.002 0.000 0.309 29 T C 0.878 175.586 174.700 0.014 0.000 1.056 29 T CA 0.979 63.080 62.100 0.003 0.000 1.137 29 T CB 1.026 69.894 68.868 -0.001 0.000 0.976 29 T HN 1.118 nan 8.240 nan 0.000 0.547 30 I N 0.386 120.964 120.570 0.014 0.000 2.608 30 I HA 0.700 4.871 4.170 0.002 0.000 0.295 30 I C -1.333 174.795 176.117 0.018 0.000 1.049 30 I CA -1.369 59.942 61.300 0.019 0.000 1.063 30 I CB 1.693 39.705 38.000 0.020 0.000 1.248 30 I HN 0.418 nan 8.210 nan 0.000 0.424 31 L N 5.460 126.695 121.223 0.021 0.000 2.356 31 L HA 0.620 4.961 4.340 0.002 0.000 0.277 31 L C -0.165 176.721 176.870 0.027 0.000 0.996 31 L CA -0.653 54.200 54.840 0.021 0.000 0.822 31 L CB 1.807 43.877 42.059 0.020 0.000 1.256 31 L HN 0.671 nan 8.230 nan 0.000 0.413 32 R N 1.755 122.272 120.500 0.029 0.000 2.500 32 R HA 0.378 4.719 4.340 0.002 0.000 0.277 32 R C 0.064 176.393 176.300 0.048 0.000 1.026 32 R CA -0.857 55.265 56.100 0.037 0.000 1.058 32 R CB 0.727 31.047 30.300 0.034 0.000 1.078 32 R HN 0.651 nan 8.270 nan 0.000 0.509 36 I N 2.723 123.294 120.570 0.001 0.000 2.389 36 I HA 0.525 4.696 4.170 0.002 0.000 0.288 36 I C -0.354 175.742 176.117 -0.036 0.000 0.999 36 I CA -1.047 60.248 61.300 -0.009 0.000 1.129 36 I CB 1.751 39.758 38.000 0.012 0.000 1.288 36 I HN 0.287 nan 8.210 nan 0.000 0.444 37 V N 7.374 127.251 119.914 -0.062 0.000 2.394 37 V HA 0.369 4.491 4.120 0.002 0.000 0.282 37 V C 0.043 176.028 176.094 -0.182 0.000 1.031 37 V CA -0.635 61.617 62.300 -0.081 0.000 0.881 37 V CB 1.849 33.660 31.823 -0.020 0.000 0.982 37 V HN 0.383 nan 8.190 nan 0.000 0.451 38 V N 4.188 123.846 119.914 -0.427 0.000 2.417 38 V HA 0.688 4.809 4.120 0.002 0.000 0.291 38 V C 0.844 176.704 176.094 -0.390 0.000 1.024 38 V CA -0.266 61.713 62.300 -0.535 0.000 0.861 38 V CB 1.591 32.754 31.823 -1.100 0.000 0.985 38 V HN 0.952 nan 8.190 nan 0.000 0.436 39 G N 2.518 111.190 108.800 -0.214 0.000 2.588 39 G HA2 0.468 4.429 3.960 0.002 0.000 0.281 39 G HA3 0.468 4.429 3.960 0.002 0.000 0.281 39 G C 1.026 175.785 174.900 -0.235 0.000 1.236 39 G CA 0.091 45.091 45.100 -0.165 0.000 0.969 39 G HN 0.993 nan 8.290 nan 0.000 0.504 40 A N -0.388 122.312 122.820 -0.200 0.000 2.121 40 A HA -0.001 4.320 4.320 0.002 0.000 0.218 40 A C 1.752 179.265 177.584 -0.119 0.000 1.154 40 A CA 1.919 53.853 52.037 -0.173 0.000 0.679 40 A CB -0.261 18.662 19.000 -0.130 0.000 0.795 40 A HN 0.616 nan 8.150 nan 0.000 0.458 41 D N -1.940 118.403 120.400 -0.095 0.000 2.340 41 D HA 0.243 4.884 4.640 0.002 0.000 0.220 41 D C 1.148 177.398 176.300 -0.083 0.000 1.039 41 D CA 0.727 54.687 54.000 -0.068 0.000 0.866 41 D CB -0.717 40.058 40.800 -0.042 0.000 0.913 41 D HN 0.675 nan 8.370 nan 0.000 0.523 42 G N 0.300 109.024 108.800 -0.128 0.000 2.148 42 G HA2 -0.327 3.634 3.960 0.002 0.000 0.254 42 G HA3 -0.327 3.634 3.960 0.002 0.000 0.254 42 G C 0.185 175.028 174.900 -0.096 0.000 0.981 42 G CA 0.045 45.065 45.100 -0.135 0.000 0.670 42 G HN 0.482 nan 8.290 nan 0.000 0.528 43 R N -0.717 119.728 120.500 -0.092 0.000 2.668 43 R HA 0.656 4.998 4.340 0.002 0.000 0.279 43 R C 0.541 176.787 176.300 -0.090 0.000 0.976 43 R CA -1.056 55.003 56.100 -0.069 0.000 0.978 43 R CB 1.276 31.550 30.300 -0.044 0.000 1.133 43 R HN 0.217 nan 8.270 nan 0.000 0.484 44 I N 2.348 122.876 120.570 -0.070 0.000 2.533 44 I HA -0.062 4.109 4.170 0.002 0.000 0.284 44 I C 1.090 177.175 176.117 -0.054 0.000 1.109 44 I CA 0.648 61.903 61.300 -0.074 0.000 1.412 44 I CB 0.675 38.647 38.000 -0.046 0.000 1.396 44 I HN 0.656 nan 8.210 nan 0.000 0.543 45 E N 4.724 124.891 120.200 -0.055 0.000 2.290 45 E HA 0.107 4.458 4.350 0.002 0.000 0.197 45 E C -0.156 176.426 176.600 -0.029 0.000 0.948 45 E CA 0.346 56.728 56.400 -0.030 0.000 0.895 45 E CB 0.523 30.219 29.700 -0.006 0.000 0.865 45 E HN 0.639 nan 8.360 nan 0.000 0.486 46 Q N 0.295 120.074 119.800 -0.035 0.000 2.377 46 Q HA 0.483 4.824 4.340 0.002 0.000 0.279 46 Q C -1.505 174.480 176.000 -0.026 0.000 1.049 46 Q CA -0.554 55.231 55.803 -0.030 0.000 0.825 46 Q CB 3.500 32.217 28.738 -0.035 0.000 1.401 46 Q HN -0.131 nan 8.270 nan 0.000 0.404 47 V N 1.041 120.944 119.914 -0.017 0.000 2.501 47 V HA 0.834 4.955 4.120 0.002 0.000 0.277 47 V C -1.072 175.018 176.094 -0.007 0.000 1.004 47 V CA -0.342 61.952 62.300 -0.010 0.000 0.862 47 V CB 1.178 32.998 31.823 -0.004 0.000 1.035 47 V HN 0.854 nan 8.190 nan 0.000 0.448 48 A N 5.780 128.596 122.820 -0.007 0.000 2.599 48 A HA 0.992 5.313 4.320 0.002 0.000 0.290 48 A C -3.275 174.309 177.584 -0.001 0.000 1.101 48 A CA -1.614 50.421 52.037 -0.004 0.000 0.674 48 A CB 1.845 20.840 19.000 -0.008 0.000 1.277 48 A HN 0.487 nan 8.150 nan 0.000 0.419 49 P HA 0.104 nan 4.420 nan 0.000 0.262 49 P C 0.755 178.061 177.300 0.009 0.000 1.182 49 P CA 0.519 63.628 63.100 0.015 0.000 0.761 49 P CB 0.714 32.425 31.700 0.019 0.000 0.795 50 S N 2.970 118.675 115.700 0.009 0.000 2.383 50 S HA -0.188 4.283 4.470 0.002 0.000 0.229 50 S C 1.760 176.373 174.600 0.022 0.000 1.030 50 S CA 0.896 59.081 58.200 -0.025 0.000 1.002 50 S CB -0.854 62.285 63.200 -0.103 0.000 0.829 50 S HN 0.560 nan 8.310 nan 0.000 0.467 51 I N 1.888 122.493 120.570 0.059 0.000 2.423 51 I HA -0.244 3.927 4.170 0.002 0.000 0.254 51 I C 2.073 178.209 176.117 0.032 0.000 1.151 51 I CA 1.602 62.939 61.300 0.061 0.000 1.421 51 I CB -0.105 37.930 38.000 0.058 0.000 1.079 51 I HN 0.460 nan 8.210 nan 0.000 0.431 52 E N -1.046 119.165 120.200 0.018 0.000 2.498 52 E HA 0.106 4.457 4.350 0.002 0.000 0.203 52 E C -0.063 176.534 176.600 -0.005 0.000 1.013 52 E CA -0.157 56.246 56.400 0.006 0.000 0.927 52 E CB 0.099 29.801 29.700 0.004 0.000 1.012 52 E HN 0.203 nan 8.360 nan 0.000 0.482 53 T N 2.008 116.557 114.554 -0.007 0.000 2.770 53 T HA 0.255 4.606 4.350 0.002 0.000 0.297 53 T C -0.269 174.418 174.700 -0.021 0.000 0.997 53 T CA -0.635 61.454 62.100 -0.019 0.000 0.949 53 T CB 1.346 70.201 68.868 -0.021 0.000 0.941 53 T HN 0.228 nan 8.240 nan 0.000 0.457 54 S N 3.831 119.510 115.700 -0.035 0.000 2.562 54 S HA 0.504 4.975 4.470 0.002 0.000 0.275 54 S C 0.176 174.736 174.600 -0.065 0.000 1.281 54 S CA -1.036 57.139 58.200 -0.042 0.000 1.045 54 S CB 0.409 63.579 63.200 -0.049 0.000 0.962 54 S HN 0.481 nan 8.310 nan 0.000 0.503 55 I N 3.137 123.679 120.570 -0.047 0.000 2.379 55 I HA 0.299 4.470 4.170 0.002 0.000 0.290 55 I C -1.996 174.034 176.117 -0.144 0.000 1.063 55 I CA -2.301 58.967 61.300 -0.053 0.000 1.351 55 I CB -0.504 37.534 38.000 0.064 0.000 1.410 55 I HN 0.476 nan 8.210 nan 0.000 0.505 56 P HA 0.093 nan 4.420 nan 0.000 0.268 56 P C -0.134 177.049 177.300 -0.194 0.000 1.208 56 P CA -0.185 62.652 63.100 -0.438 0.000 0.777 56 P CB 0.577 31.664 31.700 -1.022 0.000 0.875 57 A N 2.103 124.882 122.820 -0.069 0.000 2.483 57 A HA 0.251 4.572 4.320 0.002 0.000 0.238 57 A C 1.204 178.892 177.584 0.173 0.000 1.070 57 A CA 0.615 52.681 52.037 0.048 0.000 0.770 57 A CB -0.634 18.385 19.000 0.033 0.000 1.008 57 A HN 0.666 nan 8.150 nan 0.000 0.497 58 E N -0.815 119.495 120.200 0.183 0.000 4.086 58 E HA -0.216 4.135 4.350 0.002 0.000 0.363 58 E C -0.818 175.934 176.600 0.254 0.000 0.616 58 E CA 1.670 58.191 56.400 0.202 0.000 1.293 58 E CB -2.107 27.688 29.700 0.159 0.000 1.747 58 E HN 0.675 nan 8.360 nan 0.000 0.405 59 Y N 1.797 122.131 120.300 0.057 0.000 2.425 59 Y HA 0.270 4.821 4.550 0.002 0.000 0.331 59 Y C 1.210 177.243 175.900 0.222 0.000 1.157 59 Y CA 0.462 58.601 58.100 0.065 0.000 1.372 59 Y CB 0.392 38.889 38.460 0.063 0.000 1.253 59 Y HN 0.096 nan 8.280 nan 0.000 0.536 60 H N 1.754 120.999 119.070 0.291 0.000 2.679 60 H HA 0.078 4.635 4.556 0.002 0.000 0.369 60 H C -1.152 174.401 175.328 0.375 0.000 1.178 60 H CA -0.410 55.807 56.048 0.282 0.000 1.419 60 H CB 0.708 30.607 29.762 0.227 0.000 1.458 60 H HN 0.608 nan 8.280 nan 0.000 0.605 61 Y N 2.263 122.741 120.300 0.297 0.000 2.341 61 Y HA 0.336 4.887 4.550 0.002 0.000 0.338 61 Y C -1.452 174.551 175.900 0.173 0.000 0.965 61 Y CA -0.858 57.374 58.100 0.220 0.000 1.108 61 Y CB 0.619 39.172 38.460 0.154 0.000 1.180 61 Y HN 0.411 nan 8.280 nan 0.000 0.458 62 L N 6.040 127.043 121.223 -0.367 0.000 2.305 62 L HA 0.299 4.640 4.340 0.002 0.000 0.284 62 L C -0.912 175.605 176.870 -0.589 0.000 1.013 62 L CA -0.870 53.784 54.840 -0.310 0.000 0.819 62 L CB 1.428 43.425 42.059 -0.103 0.000 1.227 62 L HN 0.613 nan 8.230 nan 0.000 0.417 63 D N 2.526 122.688 120.400 -0.398 0.000 2.365 63 D HA 0.203 4.844 4.640 0.002 0.000 0.237 63 D C 0.950 177.222 176.300 -0.046 0.000 1.190 63 D CA -0.118 53.760 54.000 -0.204 0.000 0.867 63 D CB 1.643 42.478 40.800 0.058 0.000 1.050 63 D HN 0.617 nan 8.370 nan 0.000 0.491 64 G N 2.896 111.688 108.800 -0.012 0.000 3.233 64 G HA2 -0.013 3.948 3.960 0.002 0.000 0.227 64 G HA3 -0.013 3.948 3.960 0.002 0.000 0.227 64 G C 0.589 175.535 174.900 0.077 0.000 1.175 64 G CA -0.287 44.831 45.100 0.029 0.000 0.781 64 G HN 0.458 nan 8.290 nan 0.000 0.542 65 T N 0.930 115.551 114.554 0.113 0.000 2.866 65 T HA 0.351 4.702 4.350 0.002 0.000 0.293 65 T C 1.606 176.334 174.700 0.047 0.000 1.005 65 T CA 1.307 63.461 62.100 0.089 0.000 1.162 65 T CB 0.665 69.560 68.868 0.044 0.000 0.968 65 T HN 0.943 nan 8.240 nan 0.000 0.530 66 G N 2.562 111.386 108.800 0.040 0.000 2.184 66 G HA2 -0.227 3.734 3.960 0.002 0.000 0.264 66 G HA3 -0.227 3.734 3.960 0.002 0.000 0.264 66 G C 0.197 175.111 174.900 0.023 0.000 0.975 66 G CA 0.080 45.194 45.100 0.024 0.000 0.642 66 G HN 0.592 nan 8.290 nan 0.000 0.536 67 K N -0.467 119.952 120.400 0.031 0.000 2.185 67 K HA 0.782 5.103 4.320 0.002 0.000 0.240 67 K C -0.363 176.254 176.600 0.027 0.000 0.983 67 K CA -0.989 55.312 56.287 0.024 0.000 0.873 67 K CB 1.742 34.255 32.500 0.023 0.000 1.118 67 K HN 0.088 nan 8.250 nan 0.000 0.441 68 I N 0.589 121.172 120.570 0.022 0.000 2.441 68 I HA 0.316 4.487 4.170 0.002 0.000 0.295 68 I C -0.070 176.062 176.117 0.025 0.000 0.994 68 I CA -0.683 60.632 61.300 0.025 0.000 1.144 68 I CB 1.841 39.854 38.000 0.022 0.000 1.314 68 I HN 0.257 nan 8.210 nan 0.000 0.445 72 G N 0.682 109.495 108.800 0.023 0.000 2.491 72 G HA2 0.437 4.398 3.960 0.002 0.000 0.238 72 G HA3 0.437 4.398 3.960 0.002 0.000 0.238 72 G C -0.010 174.902 174.900 0.020 0.000 1.277 72 G CA -0.510 44.602 45.100 0.019 0.000 0.851 72 G HN 0.516 nan 8.290 nan 0.000 0.573 73 L N 0.412 121.648 121.223 0.022 0.000 2.464 73 L HA 0.356 4.697 4.340 0.002 0.000 0.264 73 L C 0.384 177.261 176.870 0.012 0.000 1.199 73 L CA 0.005 54.858 54.840 0.022 0.000 0.818 73 L CB 0.659 42.738 42.059 0.033 0.000 1.102 73 L HN 0.299 nan 8.230 nan 0.000 0.473 74 I N 1.829 122.402 120.570 0.004 0.000 2.545 74 I HA 0.278 4.449 4.170 0.002 0.000 0.292 74 I C -0.546 175.566 176.117 -0.009 0.000 1.040 74 I CA -0.569 60.730 61.300 -0.001 0.000 1.068 74 I CB 2.041 40.040 38.000 -0.002 0.000 1.251 74 I HN 0.507 nan 8.210 nan 0.000 0.424 75 N N 4.331 123.025 118.700 -0.010 0.000 2.479 75 N HA 0.403 5.144 4.740 0.002 0.000 0.261 75 N C 0.127 175.633 175.510 -0.007 0.000 0.979 75 N CA -0.273 52.766 53.050 -0.018 0.000 0.930 75 N CB 2.131 40.603 38.487 -0.026 0.000 1.172 75 N HN 0.763 nan 8.380 nan 0.000 0.499 76 A N 2.767 125.589 122.820 0.003 0.000 2.238 76 A HA -0.001 4.320 4.320 0.002 0.000 0.208 76 A C 0.320 177.926 177.584 0.037 0.000 1.177 76 A CA 0.507 52.551 52.037 0.012 0.000 0.804 76 A CB -0.433 18.576 19.000 0.016 0.000 0.823 76 A HN 0.821 nan 8.150 nan 0.000 0.482 77 H N -0.118 118.900 119.070 -0.086 0.000 3.162 77 H HA 0.387 4.944 4.556 0.002 0.000 0.309 77 H C -0.646 174.575 175.328 -0.178 0.000 1.156 77 H CA 0.126 56.101 56.048 -0.121 0.000 1.586 77 H CB 0.690 30.399 29.762 -0.088 0.000 1.740 77 H HN 0.270 nan 8.280 nan 0.000 0.525 78 T N 0.996 115.544 114.554 -0.011 0.000 2.887 78 T HA 0.455 4.806 4.350 0.002 0.000 0.292 78 T C -0.985 173.500 174.700 -0.358 0.000 1.087 78 T CA -0.932 61.093 62.100 -0.124 0.000 1.009 78 T CB 2.496 71.326 68.868 -0.063 0.000 1.203 78 T HN 0.506 nan 8.240 nan 0.000 0.518 79 H N 0.318 119.377 119.070 -0.019 0.000 2.865 79 H HA 0.397 4.954 4.556 0.002 0.000 0.362 79 H C -0.389 174.903 175.328 -0.060 0.000 1.114 79 H CA -0.791 55.219 56.048 -0.064 0.000 1.208 79 H CB 2.118 31.680 29.762 -0.334 0.000 1.727 79 H HN 0.509 nan 8.280 nan 0.000 0.534 80 L N 3.385 124.725 121.223 0.195 0.000 2.791 80 L HA 0.205 4.546 4.340 0.002 0.000 0.239 80 L C -0.455 176.550 176.870 0.225 0.000 1.203 80 L CA -0.003 54.929 54.840 0.154 0.000 1.002 80 L CB -0.352 41.786 42.059 0.133 0.000 1.295 80 L HN 0.287 nan 8.230 nan 0.000 0.504 81 F N -3.861 116.119 119.950 0.049 0.000 2.631 81 F HA 0.684 5.212 4.527 0.002 0.000 0.308 81 F C -0.045 175.754 175.800 -0.002 0.000 1.097 81 F CA -0.921 57.085 58.000 0.010 0.000 0.952 81 F CB 0.782 39.778 39.000 -0.006 0.000 1.307 81 F HN -0.311 nan 8.300 nan 0.000 0.450 115 A N 0.005 122.792 122.820 -0.055 0.000 1.930 115 A HA 0.069 4.390 4.320 0.002 0.000 0.217 115 A C 2.101 179.649 177.584 -0.061 0.000 1.175 115 A CA 2.701 54.712 52.037 -0.044 0.000 0.627 115 A CB -1.047 17.930 19.000 -0.038 0.000 0.815 115 A HN 0.513 nan 8.150 nan 0.000 0.443 116 T N 0.066 114.512 114.554 -0.181 0.000 2.737 116 T HA -0.132 4.219 4.350 0.002 0.000 0.265 116 T C 2.033 176.742 174.700 0.016 0.000 1.038 116 T CA 2.092 64.109 62.100 -0.139 0.000 1.144 116 T CB -0.714 67.974 68.868 -0.300 0.000 0.866 116 T HN 0.606 nan 8.240 nan 0.000 0.434 117 V N 0.603 120.520 119.914 0.007 0.000 2.515 117 V HA -0.026 4.095 4.120 0.002 0.000 0.250 117 V C 2.281 178.402 176.094 0.045 0.000 1.058 117 V CA 1.763 64.093 62.300 0.049 0.000 1.064 117 V CB -0.739 31.111 31.823 0.046 0.000 0.675 117 V HN 0.333 nan 8.190 nan 0.000 0.461 118 K N 0.065 120.488 120.400 0.039 0.000 2.097 118 K HA -0.252 4.069 4.320 0.002 0.000 0.205 118 K C 2.315 178.946 176.600 0.052 0.000 1.050 118 K CA 1.712 58.021 56.287 0.037 0.000 0.938 118 K CB -0.403 32.117 32.500 0.033 0.000 0.718 118 K HN 0.734 nan 8.250 nan 0.000 0.442 119 H N 0.947 120.015 119.070 -0.002 0.000 2.321 119 H HA -0.050 4.507 4.556 0.002 0.000 0.300 119 H C 1.720 177.064 175.328 0.027 0.000 1.087 119 H CA 2.251 58.306 56.048 0.012 0.000 1.319 119 H CB -0.042 29.726 29.762 0.010 0.000 1.379 119 H HN 0.269 nan 8.280 nan 0.000 0.501 120 N N 0.236 118.910 118.700 -0.044 0.000 2.188 120 N HA -0.094 4.647 4.740 0.002 0.000 0.184 120 N C 1.978 177.442 175.510 -0.077 0.000 1.018 120 N CA 1.168 54.170 53.050 -0.080 0.000 0.858 120 N CB -0.513 37.994 38.487 0.033 0.000 0.989 120 N HN 0.534 nan 8.380 nan 0.000 0.426 121 A N 0.413 123.210 122.820 -0.038 0.000 1.930 121 A HA -0.083 4.238 4.320 0.002 0.000 0.217 121 A C 2.342 179.895 177.584 -0.051 0.000 1.175 121 A CA 1.697 53.717 52.037 -0.029 0.000 0.627 121 A CB -0.860 18.136 19.000 -0.008 0.000 0.815 121 A HN 0.258 nan 8.150 nan 0.000 0.443 122 T N -0.381 114.126 114.554 -0.079 0.000 2.821 122 T HA -0.092 4.259 4.350 0.002 0.000 0.267 122 T C 1.997 176.634 174.700 -0.105 0.000 1.046 122 T CA 1.821 63.870 62.100 -0.084 0.000 1.139 122 T CB -0.421 68.403 68.868 -0.075 0.000 0.871 122 T HN 0.540 nan 8.240 nan 0.000 0.454 123 T N 2.385 116.836 114.554 -0.172 0.000 2.708 123 T HA 0.029 4.380 4.350 0.002 0.000 0.266 123 T C 1.975 176.663 174.700 -0.020 0.000 1.037 123 T CA 0.872 62.904 62.100 -0.114 0.000 1.146 123 T CB -0.465 68.324 68.868 -0.132 0.000 0.865 123 T HN 0.213 nan 8.240 nan 0.000 0.435 124 L N 0.318 121.527 121.223 -0.023 0.000 2.012 124 L HA -0.103 4.238 4.340 0.002 0.000 0.210 124 L C 2.429 179.299 176.870 0.000 0.000 1.073 124 L CA 0.957 55.798 54.840 0.002 0.000 0.748 124 L CB -0.526 41.527 42.059 -0.011 0.000 0.891 124 L HN 0.217 nan 8.230 nan 0.000 0.431 125 L N -0.055 121.157 121.223 -0.019 0.000 2.012 125 L HA -0.235 4.106 4.340 0.002 0.000 0.210 125 L C 2.370 179.226 176.870 -0.023 0.000 1.073 125 L CA 1.828 56.655 54.840 -0.021 0.000 0.748 125 L CB -0.550 41.489 42.059 -0.033 0.000 0.891 125 L HN 0.238 nan 8.230 nan 0.000 0.431 126 E N -0.843 119.340 120.200 -0.028 0.000 2.265 126 E HA -0.180 4.171 4.350 0.002 0.000 0.196 126 E C 1.992 178.582 176.600 -0.017 0.000 0.996 126 E CA 1.164 57.547 56.400 -0.029 0.000 0.832 126 E CB -0.206 29.473 29.700 -0.036 0.000 0.756 126 E HN 0.709 nan 8.360 nan 0.000 0.491 127 S N -0.902 114.804 115.700 0.010 0.000 2.603 127 S HA 0.149 4.620 4.470 0.002 0.000 0.220 127 S C 1.493 176.110 174.600 0.028 0.000 0.967 127 S CA 0.363 58.583 58.200 0.034 0.000 0.920 127 S CB 0.534 63.804 63.200 0.115 0.000 0.773 127 S HN 0.350 nan 8.310 nan 0.000 0.529 128 G N -0.027 108.780 108.800 0.011 0.000 2.163 128 G HA2 -0.193 3.768 3.960 0.002 0.000 0.213 128 G HA3 -0.193 3.768 3.960 0.002 0.000 0.213 128 G C -0.123 174.786 174.900 0.015 0.000 0.991 128 G CA -0.172 44.933 45.100 0.009 0.000 0.653 128 G HN 0.700 nan 8.290 nan 0.000 0.518 129 V N 2.391 122.315 119.914 0.015 0.000 2.368 129 V HA 0.480 4.601 4.120 0.002 0.000 0.266 129 V C 1.553 177.649 176.094 0.003 0.000 1.045 129 V CA 0.686 62.993 62.300 0.012 0.000 0.899 129 V CB 0.897 32.727 31.823 0.011 0.000 1.006 129 V HN 0.594 nan 8.190 nan 0.000 0.470 130 T N 0.147 114.703 114.554 0.005 0.000 3.081 130 T HA 0.118 4.469 4.350 0.002 0.000 0.250 130 T C 0.652 175.356 174.700 0.006 0.000 1.100 130 T CA 0.084 62.186 62.100 0.004 0.000 1.038 130 T CB 0.153 69.026 68.868 0.008 0.000 0.962 130 T HN 0.556 nan 8.240 nan 0.000 0.516 131 T N 2.545 117.102 114.554 0.005 0.000 2.952 131 T HA 0.681 5.032 4.350 0.002 0.000 0.305 131 T C -0.836 173.864 174.700 0.001 0.000 1.064 131 T CA -0.875 61.228 62.100 0.005 0.000 1.008 131 T CB 1.889 70.762 68.868 0.007 0.000 1.078 131 T HN 0.506 nan 8.240 nan 0.000 0.459 132 I N -0.369 120.201 120.570 -0.001 0.000 2.994 132 I HA 0.820 4.991 4.170 0.002 0.000 0.306 132 I C -1.051 175.062 176.117 -0.008 0.000 1.195 132 I CA -1.407 59.889 61.300 -0.006 0.000 1.001 132 I CB 2.673 40.667 38.000 -0.009 0.000 1.244 132 I HN 0.520 nan 8.210 nan 0.000 0.437 133 R N 2.624 123.114 120.500 -0.017 0.000 2.513 133 R HA 0.552 4.893 4.340 0.002 0.000 0.301 133 R C -0.867 175.401 176.300 -0.054 0.000 0.968 133 R CA -0.244 55.840 56.100 -0.027 0.000 0.872 133 R CB 1.847 32.127 30.300 -0.033 0.000 1.177 133 R HN 0.946 nan 8.270 nan 0.000 0.444 134 T N 1.543 116.068 114.554 -0.047 0.000 2.909 134 T HA 0.402 4.753 4.350 0.002 0.000 0.286 134 T C 0.345 174.977 174.700 -0.114 0.000 1.002 134 T CA -0.744 61.308 62.100 -0.080 0.000 1.074 134 T CB 0.996 69.864 68.868 -0.001 0.000 0.984 134 T HN 0.513 nan 8.240 nan 0.000 0.495 135 L N 2.189 123.279 121.223 -0.220 0.000 2.678 135 L HA 0.582 4.923 4.340 0.002 0.000 0.250 135 L C 0.590 177.485 176.870 0.042 0.000 1.455 135 L CA -0.600 54.136 54.840 -0.173 0.000 0.823 135 L CB 0.622 42.422 42.059 -0.430 0.000 1.107 135 L HN 1.221 nan 8.230 nan 0.000 0.514 136 G N -0.066 108.827 108.800 0.156 0.000 2.344 136 G HA2 -0.046 3.915 3.960 0.002 0.000 0.252 136 G HA3 -0.046 3.915 3.960 0.002 0.000 0.252 136 G C -1.163 174.001 174.900 0.440 0.000 1.415 136 G CA -0.974 44.316 45.100 0.317 0.000 1.224 136 G HN 0.173 nan 8.290 nan 0.000 0.616 137 D N 0.353 120.870 120.400 0.196 0.000 2.437 137 D HA 0.563 5.204 4.640 0.002 0.000 0.259 137 D C 1.654 177.846 176.300 -0.180 0.000 1.118 137 D CA -0.526 53.532 54.000 0.096 0.000 1.017 137 D CB 1.975 42.779 40.800 0.005 0.000 1.120 137 D HN 0.106 nan 8.370 nan 0.000 0.541 138 V N -0.398 119.265 119.914 -0.418 0.000 2.302 138 V HA 0.160 4.281 4.120 0.002 0.000 0.243 138 V C 1.315 177.196 176.094 -0.356 0.000 1.036 138 V CA 2.107 64.117 62.300 -0.483 0.000 1.020 138 V CB -0.323 31.169 31.823 -0.550 0.000 0.657 138 V HN 0.681 nan 8.190 nan 0.000 0.453 139 G N -2.583 106.002 108.800 -0.358 0.000 3.366 139 G HA2 0.275 4.236 3.960 0.002 0.000 0.179 139 G HA3 0.275 4.236 3.960 0.002 0.000 0.179 139 G C -0.680 173.826 174.900 -0.656 0.000 1.143 139 G CA -0.126 44.665 45.100 -0.514 0.000 0.810 139 G HN 0.097 nan 8.290 nan 0.000 0.697 140 Y N 1.767 122.047 120.300 -0.034 0.000 2.720 140 Y HA 0.231 4.782 4.550 0.002 0.000 0.277 140 Y C 2.237 178.127 175.900 -0.017 0.000 1.144 140 Y CA -0.289 57.797 58.100 -0.023 0.000 1.221 140 Y CB 0.627 39.074 38.460 -0.023 0.000 1.163 140 Y HN 0.493 nan 8.280 nan 0.000 0.537 141 E N -0.662 119.560 120.200 0.037 0.000 2.204 141 E HA -0.093 4.258 4.350 0.002 0.000 0.194 141 E C 1.504 178.129 176.600 0.042 0.000 0.989 141 E CA 1.238 57.656 56.400 0.030 0.000 0.824 141 E CB -0.575 29.119 29.700 -0.011 0.000 0.756 141 E HN 0.342 nan 8.360 nan 0.000 0.477 142 V N 1.317 121.261 119.914 0.050 0.000 2.591 142 V HA -0.138 3.983 4.120 0.002 0.000 0.249 142 V C 2.678 178.808 176.094 0.061 0.000 1.053 142 V CA 1.051 63.384 62.300 0.055 0.000 1.068 142 V CB -0.154 31.706 31.823 0.062 0.000 0.689 142 V HN 0.078 nan 8.190 nan 0.000 0.462 143 V N 0.301 120.270 119.914 0.091 0.000 2.343 143 V HA -0.282 3.839 4.120 0.002 0.000 0.247 143 V C 2.620 178.744 176.094 0.050 0.000 1.051 143 V CA 2.731 65.077 62.300 0.078 0.000 1.036 143 V CB -0.984 30.902 31.823 0.105 0.000 0.654 143 V HN 0.603 nan 8.190 nan 0.000 0.451 144 T N 0.458 115.046 114.554 0.056 0.000 2.684 144 T HA -0.213 4.138 4.350 0.002 0.000 0.267 144 T C 1.891 176.607 174.700 0.026 0.000 1.036 144 T CA 1.969 64.091 62.100 0.037 0.000 1.148 144 T CB -0.379 68.513 68.868 0.040 0.000 0.863 144 T HN 0.312 nan 8.240 nan 0.000 0.436 145 L N 1.505 122.745 121.223 0.028 0.000 2.017 145 L HA -0.006 4.335 4.340 0.002 0.000 0.208 145 L C 2.533 179.412 176.870 0.015 0.000 1.073 145 L CA 1.792 56.643 54.840 0.019 0.000 0.745 145 L CB -0.604 41.468 42.059 0.022 0.000 0.894 145 L HN 0.083 nan 8.230 nan 0.000 0.432 146 R N -0.568 119.944 120.500 0.020 0.000 2.091 146 R HA -0.199 4.142 4.340 0.002 0.000 0.238 146 R C 1.839 178.146 176.300 0.012 0.000 1.136 146 R CA 2.053 58.163 56.100 0.017 0.000 0.959 146 R CB -0.471 29.842 30.300 0.022 0.000 0.856 146 R HN 0.439 nan 8.270 nan 0.000 0.437 147 D N 0.402 120.810 120.400 0.013 0.000 2.144 147 D HA -0.151 4.490 4.640 0.002 0.000 0.199 147 D C 2.036 178.340 176.300 0.006 0.000 0.984 147 D CA 1.188 55.193 54.000 0.009 0.000 0.834 147 D CB -0.158 40.646 40.800 0.007 0.000 0.955 147 D HN 0.456 nan 8.370 nan 0.000 0.465 148 Q N -0.063 119.740 119.800 0.005 0.000 2.079 148 Q HA -0.019 4.322 4.340 0.002 0.000 0.200 148 Q C 2.436 178.431 176.000 -0.008 0.000 0.974 148 Q CA 0.635 56.438 55.803 -0.000 0.000 0.840 148 Q CB 0.117 28.856 28.738 0.000 0.000 0.898 148 Q HN 0.334 nan 8.270 nan 0.000 0.430 149 I N 1.190 121.755 120.570 -0.009 0.000 2.179 149 I HA -0.263 3.908 4.170 0.002 0.000 0.242 149 I C 1.466 177.578 176.117 -0.008 0.000 1.088 149 I CA 1.034 62.322 61.300 -0.018 0.000 1.357 149 I CB -0.256 37.736 38.000 -0.013 0.000 1.051 149 I HN 0.139 nan 8.210 nan 0.000 0.409 150 D N 1.174 121.577 120.400 0.004 0.000 2.178 150 D HA -0.129 4.512 4.640 0.002 0.000 0.201 150 D C 2.072 178.381 176.300 0.015 0.000 0.980 150 D CA 1.403 55.411 54.000 0.013 0.000 0.842 150 D CB -0.117 40.692 40.800 0.014 0.000 0.948 150 D HN 0.354 nan 8.370 nan 0.000 0.472 151 A N -0.371 122.454 122.820 0.009 0.000 2.208 151 A HA 0.387 4.708 4.320 0.002 0.000 0.209 151 A C 1.816 179.406 177.584 0.010 0.000 1.161 151 A CA 1.116 53.160 52.037 0.011 0.000 0.782 151 A CB -0.190 18.814 19.000 0.007 0.000 0.816 151 A HN 0.253 nan 8.150 nan 0.000 0.477 152 G N -1.072 107.728 108.800 -0.000 0.000 2.143 152 G HA2 -0.319 3.642 3.960 0.002 0.000 0.249 152 G HA3 -0.319 3.642 3.960 0.002 0.000 0.249 152 G C 0.677 175.555 174.900 -0.038 0.000 0.981 152 G CA 0.632 45.722 45.100 -0.017 0.000 0.665 152 G HN 0.571 nan 8.290 nan 0.000 0.528 153 Q N -0.962 118.822 119.800 -0.027 0.000 2.269 153 Q HA 0.297 4.638 4.340 0.002 0.000 0.201 153 Q C 0.891 176.870 176.000 -0.036 0.000 0.946 153 Q CA 0.707 56.496 55.803 -0.022 0.000 0.877 153 Q CB 0.588 29.321 28.738 -0.009 0.000 0.963 153 Q HN 0.554 nan 8.270 nan 0.000 0.472 154 I N 0.848 121.388 120.570 -0.051 0.000 2.647 154 I HA 0.212 4.383 4.170 0.002 0.000 0.295 154 I C -0.781 175.279 176.117 -0.095 0.000 1.078 154 I CA -1.331 59.936 61.300 -0.055 0.000 1.048 154 I CB 1.853 39.835 38.000 -0.029 0.000 1.239 154 I HN 0.032 nan 8.210 nan 0.000 0.421 155 L N 5.249 126.409 121.223 -0.106 0.000 2.319 155 L HA 0.769 5.110 4.340 0.002 0.000 0.280 155 L C 0.155 176.975 176.870 -0.083 0.000 1.099 155 L CA 0.863 55.619 54.840 -0.140 0.000 0.828 155 L CB 0.620 42.601 42.059 -0.130 0.000 1.150 155 L HN 0.797 nan 8.230 nan 0.000 0.442 156 G N 4.608 113.364 108.800 -0.074 0.000 2.441 156 G HA2 0.420 4.381 3.960 0.002 0.000 0.294 156 G HA3 0.420 4.381 3.960 0.002 0.000 0.294 156 G C -3.289 171.595 174.900 -0.026 0.000 1.393 156 G CA -0.673 44.402 45.100 -0.042 0.000 0.796 156 G HN 0.549 nan 8.290 nan 0.000 0.494 157 P HA 0.313 nan 4.420 nan 0.000 0.276 157 P C -0.535 176.766 177.300 0.002 0.000 1.261 157 P CA -0.542 62.554 63.100 -0.005 0.000 0.800 157 P CB 1.261 32.958 31.700 -0.007 0.000 1.066 158 R N 1.452 121.957 120.500 0.008 0.000 2.401 158 R HA 0.356 4.697 4.340 0.002 0.000 0.299 158 R C -0.489 175.817 176.300 0.009 0.000 1.064 158 R CA -0.147 55.960 56.100 0.012 0.000 1.000 158 R CB -0.366 29.943 30.300 0.015 0.000 0.973 158 R HN 0.440 nan 8.270 nan 0.000 0.438 159 I N 5.507 126.084 120.570 0.011 0.000 2.433 159 I HA 0.221 4.392 4.170 0.002 0.000 0.292 159 I C -0.915 175.210 176.117 0.014 0.000 1.001 159 I CA -1.142 60.164 61.300 0.011 0.000 1.119 159 I CB 1.914 39.922 38.000 0.014 0.000 1.289 159 I HN 0.456 nan 8.210 nan 0.000 0.438 160 L N 6.189 127.418 121.223 0.010 0.000 2.264 160 L HA 0.542 4.883 4.340 0.002 0.000 0.287 160 L C 0.284 177.163 176.870 0.014 0.000 1.039 160 L CA 0.010 54.857 54.840 0.012 0.000 0.829 160 L CB 1.292 43.355 42.059 0.007 0.000 1.211 160 L HN 0.654 nan 8.230 nan 0.000 0.427 161 A N 1.807 124.642 122.820 0.026 0.000 2.290 161 A HA 0.539 4.860 4.320 0.002 0.000 0.310 161 A C 0.921 178.533 177.584 0.047 0.000 1.202 161 A CA 0.087 52.148 52.037 0.040 0.000 0.837 161 A CB 0.703 19.737 19.000 0.057 0.000 1.139 161 A HN 0.774 nan 8.150 nan 0.000 0.509 162 S N 2.344 118.071 115.700 0.045 0.000 2.503 162 S HA 0.440 4.911 4.470 0.002 0.000 0.217 162 S C 1.178 175.826 174.600 0.079 0.000 0.999 162 S CA 0.778 59.007 58.200 0.047 0.000 0.914 162 S CB -0.774 62.440 63.200 0.022 0.000 0.782 162 S HN 2.613 nan 8.310 nan 0.000 0.520 163 G N 2.215 111.067 108.800 0.087 0.000 2.698 163 G HA2 -0.162 3.799 3.960 0.002 0.000 0.233 163 G HA3 -0.162 3.799 3.960 0.002 0.000 0.233 163 G C -3.068 171.810 174.900 -0.036 0.000 1.352 163 G CA -0.473 44.658 45.100 0.052 0.000 0.879 163 G HN 0.461 nan 8.290 nan 0.000 0.567 164 P HA 0.437 nan 4.420 nan 0.000 0.271 164 P C 0.465 177.766 177.300 0.001 0.000 1.218 164 P CA -0.135 62.914 63.100 -0.085 0.000 0.780 164 P CB 0.765 32.371 31.700 -0.157 0.000 0.901 168 I N 2.625 123.207 120.570 0.020 0.000 2.396 168 I HA 0.284 4.456 4.170 0.002 0.000 0.289 168 I C -1.717 174.405 176.117 0.009 0.000 1.056 168 I CA -1.481 59.824 61.300 0.008 0.000 1.365 168 I CB 1.060 39.063 38.000 0.003 0.000 1.407 168 I HN 0.435 nan 8.210 nan 0.000 0.509 169 P HA -0.003 nan 4.420 nan 0.000 0.266 169 P C -0.321 176.955 177.300 -0.041 0.000 1.195 169 P CA 0.177 63.267 63.100 -0.016 0.000 0.768 169 P CB 0.996 32.682 31.700 -0.025 0.000 0.838 170 E N 1.019 121.174 120.200 -0.075 0.000 2.601 170 E HA 0.165 4.516 4.350 0.002 0.000 0.219 170 E C 1.201 177.557 176.600 -0.407 0.000 0.964 170 E CA 0.267 56.561 56.400 -0.176 0.000 1.050 170 E CB 0.191 29.843 29.700 -0.081 0.000 1.068 170 E HN 0.812 nan 8.360 nan 0.000 0.496 171 G N 2.216 110.852 108.800 -0.274 0.000 2.160 171 G HA2 -0.254 3.707 3.960 0.002 0.000 0.244 171 G HA3 -0.254 3.707 3.960 0.002 0.000 0.244 171 G C 0.431 175.161 174.900 -0.284 0.000 1.022 171 G CA 0.264 45.212 45.100 -0.252 0.000 0.741 171 G HN 0.308 nan 8.290 nan 0.000 0.508 172 H N -0.353 118.716 119.070 -0.002 0.000 2.549 172 H HA 0.340 4.897 4.556 0.002 0.000 0.279 172 H C 2.099 177.424 175.328 -0.004 0.000 1.018 172 H CA 0.501 56.547 56.048 -0.004 0.000 1.175 172 H CB 0.407 30.167 29.762 -0.004 0.000 1.485 172 H HN 1.340 nan 8.280 nan 0.000 0.543 173 G N 1.100 109.940 108.800 0.067 0.000 2.153 173 G HA2 -0.273 3.688 3.960 0.002 0.000 0.252 173 G HA3 -0.273 3.688 3.960 0.002 0.000 0.252 173 G C 0.548 175.474 174.900 0.044 0.000 0.994 173 G CA 0.366 45.489 45.100 0.040 0.000 0.698 173 G HN 0.694 nan 8.290 nan 0.000 0.521 174 A N 0.587 123.446 122.820 0.065 0.000 2.371 174 A HA 0.725 5.047 4.320 0.002 0.000 0.257 174 A C -0.982 176.614 177.584 0.020 0.000 1.089 174 A CA -0.690 51.382 52.037 0.060 0.000 0.794 174 A CB 0.482 19.530 19.000 0.080 0.000 1.029 174 A HN 0.347 nan 8.150 nan 0.000 0.488 175 P HA 0.549 nan 4.420 nan 0.000 0.280 175 P C -1.220 176.061 177.300 -0.031 0.000 1.244 175 P CA 0.012 63.072 63.100 -0.067 0.000 0.784 175 P CB 0.761 32.350 31.700 -0.186 0.000 0.913 176 L N 0.100 121.299 121.223 -0.040 0.000 3.075 176 L HA 0.486 4.827 4.340 0.002 0.000 0.274 176 L C -1.225 175.630 176.870 -0.024 0.000 1.006 176 L CA -0.869 53.960 54.840 -0.018 0.000 0.972 176 L CB 0.361 42.430 42.059 0.015 0.000 1.515 176 L HN 0.141 nan 8.230 nan 0.000 0.402 177 I N 1.835 122.400 120.570 -0.010 0.000 2.297 177 I HA 0.648 4.819 4.170 0.002 0.000 0.291 177 I C 0.524 176.642 176.117 0.003 0.000 1.033 177 I CA -0.537 60.761 61.300 -0.004 0.000 1.253 177 I CB 1.491 39.497 38.000 0.010 0.000 1.396 177 I HN 0.850 nan 8.210 nan 0.000 0.476 178 A N 8.286 131.105 122.820 -0.001 0.000 2.409 178 A HA 0.529 4.850 4.320 0.002 0.000 0.267 178 A C -0.269 177.315 177.584 0.000 0.000 1.127 178 A CA -0.218 51.819 52.037 -0.001 0.000 0.795 178 A CB 0.081 19.077 19.000 -0.007 0.000 1.061 178 A HN 0.725 nan 8.150 nan 0.000 0.502 179 L N 3.736 124.960 121.223 0.001 0.000 2.277 179 L HA 0.344 4.685 4.340 0.002 0.000 0.284 179 L C 1.199 178.067 176.870 -0.003 0.000 1.028 179 L CA -0.122 54.718 54.840 -0.000 0.000 0.835 179 L CB 1.365 43.425 42.059 0.001 0.000 1.215 179 L HN 0.983 nan 8.230 nan 0.000 0.425 180 T N -4.078 110.473 114.554 -0.005 0.000 2.985 180 T HA -0.030 4.321 4.350 0.002 0.000 0.254 180 T C 1.526 176.222 174.700 -0.007 0.000 1.021 180 T CA 0.478 62.574 62.100 -0.007 0.000 0.957 180 T CB 0.349 69.212 68.868 -0.009 0.000 1.047 180 T HN 0.517 nan 8.240 nan 0.000 0.511 181 S N 0.913 116.609 115.700 -0.006 0.000 2.478 181 S HA 0.412 4.883 4.470 0.002 0.000 0.222 181 S C 2.169 176.766 174.600 -0.006 0.000 1.008 181 S CA 0.745 58.942 58.200 -0.006 0.000 0.928 181 S CB -0.713 62.484 63.200 -0.005 0.000 0.781 181 S HN 1.305 nan 8.310 nan 0.000 0.518 182 G N 1.469 110.266 108.800 -0.006 0.000 2.184 182 G HA2 -0.277 3.684 3.960 0.002 0.000 0.264 182 G HA3 -0.277 3.684 3.960 0.002 0.000 0.264 182 G C 0.278 175.174 174.900 -0.007 0.000 0.975 182 G CA 0.630 45.726 45.100 -0.007 0.000 0.642 182 G HN 1.284 nan 8.290 nan 0.000 0.536 183 T N -1.942 112.608 114.554 -0.006 0.000 2.913 183 T HA 0.634 4.985 4.350 0.002 0.000 0.287 183 T C -0.942 173.754 174.700 -0.007 0.000 1.008 183 T CA -1.036 61.060 62.100 -0.006 0.000 1.067 183 T CB 2.440 71.305 68.868 -0.005 0.000 0.996 183 T HN -0.074 nan 8.240 nan 0.000 0.513 184 P HA 0.007 nan 4.420 nan 0.000 0.219 184 P C 1.145 178.441 177.300 -0.007 0.000 1.150 184 P CA 0.760 63.855 63.100 -0.009 0.000 0.814 184 P CB 0.102 31.797 31.700 -0.009 0.000 0.787 185 E N -0.196 120.002 120.200 -0.004 0.000 2.077 185 E HA -0.207 4.144 4.350 0.002 0.000 0.193 185 E C 2.016 178.615 176.600 -0.002 0.000 0.989 185 E CA 1.083 57.481 56.400 -0.002 0.000 0.800 185 E CB -0.719 28.980 29.700 -0.001 0.000 0.746 185 E HN 0.421 nan 8.360 nan 0.000 0.452 186 E N 0.427 120.625 120.200 -0.003 0.000 2.077 186 E HA -0.195 4.156 4.350 0.002 0.000 0.193 186 E C 1.993 178.592 176.600 -0.002 0.000 0.989 186 E CA 1.058 57.457 56.400 -0.002 0.000 0.800 186 E CB -0.112 29.587 29.700 -0.002 0.000 0.746 186 E HN 0.245 nan 8.360 nan 0.000 0.452 187 A N 1.569 124.386 122.820 -0.004 0.000 1.902 187 A HA -0.188 4.133 4.320 0.002 0.000 0.217 187 A C 2.247 179.828 177.584 -0.006 0.000 1.181 187 A CA 1.565 53.598 52.037 -0.006 0.000 0.623 187 A CB -0.574 18.419 19.000 -0.011 0.000 0.818 187 A HN 0.238 nan 8.150 nan 0.000 0.443 188 R N -0.918 119.580 120.500 -0.005 0.000 2.092 188 R HA -0.104 4.238 4.340 0.002 0.000 0.231 188 R C 2.062 178.363 176.300 0.002 0.000 1.119 188 R CA 1.885 57.984 56.100 -0.001 0.000 0.970 188 R CB -0.460 29.841 30.300 0.002 0.000 0.864 188 R HN 0.495 nan 8.270 nan 0.000 0.440 189 T N 0.433 114.988 114.554 0.002 0.000 2.821 189 T HA -0.067 4.285 4.350 0.002 0.000 0.267 189 T C 1.748 176.449 174.700 0.001 0.000 1.046 189 T CA 1.220 63.320 62.100 0.001 0.000 1.139 189 T CB -0.173 68.695 68.868 0.002 0.000 0.871 189 T HN 0.429 nan 8.240 nan 0.000 0.454 190 A N 0.808 123.631 122.820 0.004 0.000 1.898 190 A HA -0.022 4.299 4.320 0.002 0.000 0.216 190 A C 2.550 180.141 177.584 0.011 0.000 1.181 190 A CA 1.385 53.428 52.037 0.011 0.000 0.620 190 A CB -1.116 17.890 19.000 0.011 0.000 0.819 190 A HN 0.344 nan 8.150 nan 0.000 0.442 191 V N -0.166 119.749 119.914 0.002 0.000 2.515 191 V HA -0.125 3.996 4.120 0.002 0.000 0.250 191 V C 2.713 178.792 176.094 -0.025 0.000 1.058 191 V CA 2.154 64.452 62.300 -0.004 0.000 1.064 191 V CB -0.694 31.123 31.823 -0.010 0.000 0.675 191 V HN 0.591 nan 8.190 nan 0.000 0.461 192 A N -0.862 121.941 122.820 -0.027 0.000 1.933 192 A HA -0.275 4.046 4.320 0.002 0.000 0.218 192 A C 2.049 179.585 177.584 -0.080 0.000 1.175 192 A CA 1.972 53.973 52.037 -0.060 0.000 0.628 192 A CB -0.485 18.498 19.000 -0.028 0.000 0.814 192 A HN 0.705 nan 8.150 nan 0.000 0.444 193 Q N -0.563 119.214 119.800 -0.039 0.000 2.084 193 Q HA -0.182 4.159 4.340 0.002 0.000 0.202 193 Q C 1.879 177.847 176.000 -0.052 0.000 0.978 193 Q CA 1.449 57.232 55.803 -0.032 0.000 0.844 193 Q CB -0.261 28.492 28.738 0.025 0.000 0.898 193 Q HN 0.605 nan 8.270 nan 0.000 0.426 194 N N 0.651 119.354 118.700 0.005 0.000 2.142 194 N HA -0.084 4.658 4.740 0.002 0.000 0.186 194 N C 1.792 177.243 175.510 -0.099 0.000 1.023 194 N CA 0.930 54.004 53.050 0.039 0.000 0.852 194 N CB -0.199 38.345 38.487 0.095 0.000 0.998 194 N HN 0.164 nan 8.380 nan 0.000 0.424 195 L N 0.515 121.654 121.223 -0.139 0.000 2.017 195 L HA -0.160 4.181 4.340 0.002 0.000 0.208 195 L C 2.283 178.987 176.870 -0.277 0.000 1.073 195 L CA 1.128 55.824 54.840 -0.241 0.000 0.745 195 L CB -0.411 41.414 42.059 -0.391 0.000 0.894 195 L HN 0.097 nan 8.230 nan 0.000 0.432 196 K N 0.930 121.178 120.400 -0.254 0.000 2.152 196 K HA -0.134 4.187 4.320 0.002 0.000 0.206 196 K C 1.856 178.302 176.600 -0.256 0.000 1.048 196 K CA 1.582 57.733 56.287 -0.227 0.000 0.933 196 K CB -0.330 32.067 32.500 -0.171 0.000 0.721 196 K HN 0.246 nan 8.250 nan 0.000 0.447 197 A N -0.815 121.786 122.820 -0.366 0.000 2.168 197 A HA 0.244 4.565 4.320 0.002 0.000 0.215 197 A C 1.436 178.784 177.584 -0.394 0.000 1.152 197 A CA 0.994 52.680 52.037 -0.584 0.000 0.716 197 A CB -0.533 17.610 19.000 -1.430 0.000 0.794 197 A HN 0.580 nan 8.150 nan 0.000 0.465 198 G N -1.239 107.414 108.800 -0.244 0.000 2.148 198 G HA2 -0.092 3.869 3.960 0.002 0.000 0.203 198 G HA3 -0.092 3.869 3.960 0.002 0.000 0.203 198 G C 0.392 175.252 174.900 -0.067 0.000 0.993 198 G CA 0.337 45.355 45.100 -0.136 0.000 0.661 198 G HN 1.682 nan 8.290 nan 0.000 0.518 199 V N -0.661 119.224 119.914 -0.048 0.000 3.096 199 V HA 0.613 4.734 4.120 0.002 0.000 0.306 199 V C 0.773 176.871 176.094 0.005 0.000 1.088 199 V CA 0.378 62.690 62.300 0.020 0.000 1.129 199 V CB 1.548 33.409 31.823 0.064 0.000 1.014 199 V HN 0.756 nan 8.190 nan 0.000 0.486 200 N N 1.642 120.355 118.700 0.023 0.000 2.433 200 N HA 0.577 5.318 4.740 0.002 0.000 0.270 200 N C -0.502 175.025 175.510 0.029 0.000 1.354 200 N CA 0.391 53.456 53.050 0.025 0.000 0.889 200 N CB 1.035 39.536 38.487 0.024 0.000 1.285 200 N HN 1.383 nan 8.380 nan 0.000 0.503 201 A N 0.109 122.947 122.820 0.029 0.000 2.599 201 A HA 0.634 4.955 4.320 0.002 0.000 0.294 201 A C -1.917 175.682 177.584 0.025 0.000 1.055 201 A CA -0.657 51.395 52.037 0.024 0.000 0.683 201 A CB 1.121 20.126 19.000 0.009 0.000 1.278 201 A HN 0.083 nan 8.150 nan 0.000 0.412 202 I N 0.950 121.531 120.570 0.018 0.000 2.647 202 I HA 0.581 4.752 4.170 0.002 0.000 0.295 202 I C -0.507 175.613 176.117 0.004 0.000 1.078 202 I CA -0.563 60.747 61.300 0.016 0.000 1.048 202 I CB 2.115 40.121 38.000 0.010 0.000 1.239 202 I HN 0.767 nan 8.210 nan 0.000 0.421 203 K N 6.441 126.847 120.400 0.011 0.000 2.426 203 K HA 0.711 5.032 4.320 0.002 0.000 0.254 203 K C -1.588 175.033 176.600 0.034 0.000 0.936 203 K CA -0.219 56.075 56.287 0.012 0.000 0.801 203 K CB 1.248 33.754 32.500 0.010 0.000 1.139 203 K HN 0.517 nan 8.250 nan 0.000 0.424 204 I N 2.791 123.385 120.570 0.040 0.000 2.530 204 I HA 0.528 4.699 4.170 0.002 0.000 0.297 204 I C -0.486 175.682 176.117 0.086 0.000 1.011 204 I CA -1.392 59.934 61.300 0.044 0.000 1.107 204 I CB 2.298 40.306 38.000 0.013 0.000 1.285 204 I HN 0.752 nan 8.210 nan 0.000 0.436 205 A N 4.153 127.036 122.820 0.104 0.000 2.366 205 A HA 0.653 4.974 4.320 0.002 0.000 0.322 205 A C 0.857 178.437 177.584 -0.006 0.000 1.397 205 A CA -0.252 51.889 52.037 0.174 0.000 0.984 205 A CB 0.562 19.710 19.000 0.247 0.000 1.149 205 A HN 0.932 nan 8.150 nan 0.000 0.540 206 A N 2.415 125.160 122.820 -0.125 0.000 2.016 206 A HA 0.319 4.640 4.320 0.002 0.000 0.217 206 A C 1.441 178.927 177.584 -0.163 0.000 1.162 206 A CA 1.810 53.771 52.037 -0.127 0.000 0.662 206 A CB -0.228 18.699 19.000 -0.121 0.000 0.812 206 A HN 1.165 nan 8.150 nan 0.000 0.450 207 T N -5.143 109.221 114.554 -0.316 0.000 2.716 207 T HA 0.610 4.961 4.350 0.002 0.000 0.286 207 T C 0.519 175.122 174.700 -0.161 0.000 1.052 207 T CA -0.172 61.787 62.100 -0.235 0.000 1.024 207 T CB 0.957 69.677 68.868 -0.247 0.000 1.349 207 T HN 0.563 nan 8.240 nan 0.000 0.525 208 G N -0.956 107.831 108.800 -0.021 0.000 2.553 208 G HA2 0.552 4.513 3.960 0.002 0.000 0.278 208 G HA3 0.552 4.513 3.960 0.002 0.000 0.278 208 G C 0.472 175.503 174.900 0.217 0.000 1.349 208 G CA -0.377 44.792 45.100 0.115 0.000 1.037 208 G HN 0.971 nan 8.290 nan 0.000 0.508 209 G N -2.318 106.579 108.800 0.162 0.000 2.525 209 G HA2 0.343 4.304 3.960 0.002 0.000 0.287 209 G HA3 0.343 4.304 3.960 0.002 0.000 0.287 209 G C 1.143 176.077 174.900 0.057 0.000 1.350 209 G CA 0.162 45.321 45.100 0.097 0.000 1.039 209 G HN 0.502 nan 8.290 nan 0.000 0.513 210 V N 0.402 120.330 119.914 0.025 0.000 2.469 210 V HA -0.170 3.951 4.120 0.002 0.000 0.251 210 V C 2.991 179.100 176.094 0.025 0.000 1.064 210 V CA 2.453 64.781 62.300 0.047 0.000 1.066 210 V CB -0.842 31.022 31.823 0.069 0.000 0.667 210 V HN 0.899 nan 8.190 nan 0.000 0.461 211 T N -3.490 111.067 114.554 0.005 0.000 3.169 211 T HA 0.075 4.426 4.350 0.002 0.000 0.250 211 T C 0.366 175.070 174.700 0.006 0.000 1.111 211 T CA -0.114 61.984 62.100 -0.002 0.000 1.010 211 T CB -0.229 68.626 68.868 -0.022 0.000 0.984 211 T HN 0.377 nan 8.240 nan 0.000 0.537 212 D N 1.402 121.813 120.400 0.019 0.000 2.326 212 D HA 0.627 5.268 4.640 0.002 0.000 0.251 212 D C 0.102 176.417 176.300 0.024 0.000 1.023 212 D CA -0.517 53.500 54.000 0.028 0.000 0.966 212 D CB 1.742 42.569 40.800 0.044 0.000 1.156 212 D HN 0.365 nan 8.370 nan 0.000 0.494 213 A N 0.683 123.517 122.820 0.022 0.000 2.406 213 A HA 0.123 4.444 4.320 0.002 0.000 0.243 213 A C 0.061 177.653 177.584 0.014 0.000 1.082 213 A CA -0.144 51.903 52.037 0.017 0.000 0.786 213 A CB 0.151 19.160 19.000 0.015 0.000 1.029 213 A HN 0.464 nan 8.150 nan 0.000 0.495 214 Q N 1.377 121.185 119.800 0.013 0.000 2.361 214 Q HA 0.195 4.537 4.340 0.002 0.000 0.250 214 Q C -0.503 175.501 176.000 0.005 0.000 1.023 214 Q CA -0.301 55.507 55.803 0.009 0.000 0.915 214 Q CB 0.828 29.574 28.738 0.014 0.000 1.238 214 Q HN 0.621 nan 8.270 nan 0.000 0.451 215 E N 2.108 122.308 120.200 -0.001 0.000 2.349 215 E HA 0.366 4.717 4.350 0.002 0.000 0.262 215 E C -0.088 176.510 176.600 -0.003 0.000 1.088 215 E CA -0.220 56.179 56.400 -0.002 0.000 0.899 215 E CB 0.983 30.680 29.700 -0.005 0.000 1.044 215 E HN 0.446 nan 8.360 nan 0.000 0.420 226 V N 1.499 121.400 119.914 -0.023 0.000 2.407 226 V HA -0.120 4.001 4.120 0.002 0.000 0.248 226 V C 2.495 178.575 176.094 -0.023 0.000 1.055 226 V CA 2.546 64.831 62.300 -0.025 0.000 1.049 226 V CB -1.265 30.545 31.823 -0.022 0.000 0.662 226 V HN 0.926 nan 8.190 nan 0.000 0.455 227 E N -0.174 120.015 120.200 -0.019 0.000 2.077 227 E HA -0.158 4.194 4.350 0.002 0.000 0.193 227 E C 1.452 178.040 176.600 -0.019 0.000 0.989 227 E CA 0.746 57.136 56.400 -0.017 0.000 0.800 227 E CB -0.167 29.526 29.700 -0.013 0.000 0.746 227 E HN 0.686 nan 8.360 nan 0.000 0.452 231 A N 1.519 124.314 122.820 -0.041 0.000 1.930 231 A HA 0.032 4.353 4.320 0.002 0.000 0.217 231 A C 1.883 179.438 177.584 -0.049 0.000 1.175 231 A CA 1.289 53.306 52.037 -0.035 0.000 0.627 231 A CB -0.389 18.598 19.000 -0.021 0.000 0.815 231 A HN 0.301 nan 8.150 nan 0.000 0.443 232 I N -0.680 119.855 120.570 -0.058 0.000 2.202 232 I HA -0.309 3.862 4.170 0.002 0.000 0.242 232 I C 2.471 178.506 176.117 -0.137 0.000 1.091 232 I CA 1.124 62.383 61.300 -0.069 0.000 1.368 232 I CB -0.446 37.521 38.000 -0.055 0.000 1.058 232 I HN 0.368 nan 8.210 nan 0.000 0.410 233 C N 0.414 119.593 119.300 -0.201 0.000 2.446 233 C HA -0.179 4.282 4.460 0.002 0.000 0.277 233 C C 2.577 177.255 174.990 -0.520 0.000 1.275 233 C CA 1.164 59.907 59.018 -0.459 0.000 1.727 233 C CB -0.992 26.527 27.740 -0.368 0.000 2.010 233 C HN 0.570 nan 8.230 nan 0.000 0.486 234 D N 0.708 120.981 120.400 -0.212 0.000 2.104 234 D HA -0.185 4.456 4.640 0.002 0.000 0.194 234 D C 2.065 178.340 176.300 -0.042 0.000 0.994 234 D CA 1.774 55.722 54.000 -0.085 0.000 0.830 234 D CB -0.183 40.598 40.800 -0.032 0.000 0.959 234 D HN 0.416 nan 8.370 nan 0.000 0.452 235 E N -0.118 120.065 120.200 -0.029 0.000 2.051 235 E HA -0.069 4.282 4.350 0.002 0.000 0.192 235 E C 1.914 178.592 176.600 0.129 0.000 0.991 235 E CA 1.522 57.958 56.400 0.060 0.000 0.799 235 E CB -0.651 29.079 29.700 0.050 0.000 0.748 235 E HN 0.316 nan 8.360 nan 0.000 0.449 236 A N -0.134 122.700 122.820 0.024 0.000 1.902 236 A HA -0.214 4.107 4.320 0.002 0.000 0.217 236 A C 1.986 179.684 177.584 0.190 0.000 1.181 236 A CA 1.884 53.970 52.037 0.082 0.000 0.623 236 A CB -1.040 17.948 19.000 -0.021 0.000 0.818 236 A HN 0.527 nan 8.150 nan 0.000 0.443 237 H N -0.959 118.147 119.070 0.061 0.000 2.456 237 H HA -0.099 4.458 4.556 0.002 0.000 0.296 237 H C 2.198 177.524 175.328 -0.002 0.000 1.079 237 H CA 1.003 57.066 56.048 0.025 0.000 1.322 237 H CB 0.043 29.805 29.762 -0.001 0.000 1.388 237 H HN 0.612 nan 8.280 nan 0.000 0.538 238 Q N 0.054 119.909 119.800 0.093 0.000 2.226 238 Q HA -0.162 4.179 4.340 0.002 0.000 0.204 238 Q C 0.595 176.414 176.000 -0.302 0.000 0.975 238 Q CA 1.173 56.900 55.803 -0.126 0.000 0.866 238 Q CB 0.203 28.812 28.738 -0.215 0.000 0.915 238 Q HN 0.635 nan 8.270 nan 0.000 0.440 239 Y N -1.287 119.039 120.300 0.044 0.000 2.555 239 Y HA 0.262 4.813 4.550 0.002 0.000 0.259 239 Y C 1.216 177.137 175.900 0.035 0.000 1.179 239 Y CA 0.179 58.296 58.100 0.029 0.000 1.230 239 Y CB 0.896 39.367 38.460 0.018 0.000 1.146 239 Y HN 0.113 nan 8.280 nan 0.000 0.526 240 G N 0.706 109.584 108.800 0.130 0.000 2.198 240 G HA2 -0.268 3.693 3.960 0.002 0.000 0.260 240 G HA3 -0.268 3.693 3.960 0.002 0.000 0.260 240 G C -0.251 174.713 174.900 0.107 0.000 1.025 240 G CA 0.329 45.482 45.100 0.088 0.000 0.769 240 G HN 0.150 nan 8.290 nan 0.000 0.507 241 V N 1.951 121.962 119.914 0.162 0.000 2.439 241 V HA 0.558 4.679 4.120 0.002 0.000 0.282 241 V C 1.142 177.332 176.094 0.161 0.000 1.039 241 V CA -0.537 61.842 62.300 0.132 0.000 0.913 241 V CB 1.434 33.326 31.823 0.115 0.000 0.983 241 V HN 0.533 nan 8.190 nan 0.000 0.460 242 I N 3.441 124.069 120.570 0.096 0.000 2.519 242 I HA 0.590 4.761 4.170 0.002 0.000 0.287 242 I C -0.412 175.754 176.117 0.081 0.000 1.047 242 I CA -0.178 61.176 61.300 0.090 0.000 1.381 242 I CB 1.118 39.133 38.000 0.025 0.000 1.417 242 I HN 0.232 nan 8.210 nan 0.000 0.540 243 V N 4.933 124.908 119.914 0.101 0.000 2.459 243 V HA 0.740 4.861 4.120 0.002 0.000 0.295 243 V C 0.649 176.758 176.094 0.026 0.000 1.029 243 V CA -0.340 61.987 62.300 0.044 0.000 0.874 243 V CB 1.338 33.167 31.823 0.009 0.000 0.985 243 V HN 1.010 nan 8.190 nan 0.000 0.438 244 G N 2.489 111.293 108.800 0.006 0.000 2.448 244 G HA2 0.766 4.727 3.960 0.002 0.000 0.324 244 G HA3 0.766 4.727 3.960 0.002 0.000 0.324 244 G C -0.922 173.987 174.900 0.016 0.000 1.203 244 G CA -0.447 44.655 45.100 0.004 0.000 0.954 244 G HN 1.116 nan 8.290 nan 0.000 0.480 245 A N 1.345 124.189 122.820 0.040 0.000 2.374 245 A HA 0.644 4.965 4.320 0.002 0.000 0.305 245 A C -0.738 176.909 177.584 0.106 0.000 1.053 245 A CA -0.796 51.271 52.037 0.049 0.000 0.726 245 A CB 1.038 20.041 19.000 0.006 0.000 1.229 245 A HN 1.239 nan 8.150 nan 0.000 0.431 246 H N 1.545 120.636 119.070 0.035 0.000 2.668 246 H HA 0.724 5.281 4.556 0.002 0.000 0.303 246 H C -0.422 174.907 175.328 0.001 0.000 1.074 246 H CA 0.141 56.214 56.048 0.042 0.000 1.406 246 H CB 1.026 30.796 29.762 0.013 0.000 1.442 246 H HN 0.849 nan 8.280 nan 0.000 0.482 247 A N 4.630 127.363 122.820 -0.145 0.000 2.437 247 A HA 0.384 4.705 4.320 0.002 0.000 0.293 247 A C -0.828 176.734 177.584 -0.037 0.000 1.038 247 A CA -0.870 51.047 52.037 -0.201 0.000 0.708 247 A CB 1.428 20.380 19.000 -0.081 0.000 1.251 247 A HN 0.834 nan 8.150 nan 0.000 0.409 248 Q N 0.590 120.352 119.800 -0.064 0.000 2.165 248 Q HA 0.457 4.798 4.340 0.002 0.000 0.245 248 Q C -0.157 175.858 176.000 0.026 0.000 0.841 248 Q CA 0.116 55.939 55.803 0.034 0.000 1.078 248 Q CB 0.074 28.842 28.738 0.051 0.000 1.169 248 Q HN 0.976 nan 8.270 nan 0.000 0.475 249 S N -2.342 113.365 115.700 0.011 0.000 2.537 249 S HA 0.598 5.069 4.470 0.002 0.000 0.270 249 S C -2.451 172.162 174.600 0.023 0.000 1.142 249 S CA -1.333 56.877 58.200 0.016 0.000 0.870 249 S CB 1.910 65.108 63.200 -0.002 0.000 1.112 249 S HN -0.152 nan 8.310 nan 0.000 0.466 250 P HA -0.102 nan 4.420 nan 0.000 0.216 250 P C 1.374 178.684 177.300 0.018 0.000 1.150 250 P CA 1.316 64.439 63.100 0.038 0.000 0.837 250 P CB 0.156 31.880 31.700 0.039 0.000 0.786 251 E N -0.168 120.035 120.200 0.006 0.000 2.077 251 E HA -0.114 4.237 4.350 0.002 0.000 0.193 251 E C 2.167 178.756 176.600 -0.019 0.000 0.989 251 E CA 1.916 58.313 56.400 -0.006 0.000 0.800 251 E CB -1.399 28.297 29.700 -0.007 0.000 0.746 251 E HN 0.126 nan 8.360 nan 0.000 0.452 252 G N -0.067 108.718 108.800 -0.026 0.000 2.402 252 G HA2 -0.198 3.763 3.960 0.002 0.000 0.216 252 G HA3 -0.198 3.763 3.960 0.002 0.000 0.216 252 G C 1.734 176.608 174.900 -0.042 0.000 1.162 252 G CA 0.973 46.044 45.100 -0.048 0.000 0.777 252 G HN 0.254 nan 8.290 nan 0.000 0.539 253 V N 0.590 120.493 119.914 -0.017 0.000 2.295 253 V HA -0.150 3.971 4.120 0.002 0.000 0.246 253 V C 2.765 178.821 176.094 -0.063 0.000 1.049 253 V CA 2.134 64.425 62.300 -0.015 0.000 1.024 253 V CB -0.488 31.370 31.823 0.058 0.000 0.648 253 V HN 0.385 nan 8.190 nan 0.000 0.447 254 R N 0.031 120.508 120.500 -0.039 0.000 2.083 254 R HA -0.177 4.164 4.340 0.002 0.000 0.237 254 R C 2.574 178.839 176.300 -0.059 0.000 1.137 254 R CA 1.810 57.880 56.100 -0.049 0.000 0.951 254 R CB -0.210 30.078 30.300 -0.020 0.000 0.851 254 R HN 0.429 nan 8.270 nan 0.000 0.434 255 R N -0.369 120.103 120.500 -0.047 0.000 2.081 255 R HA -0.056 4.285 4.340 0.002 0.000 0.235 255 R C 2.465 178.731 176.300 -0.056 0.000 1.131 255 R CA 1.733 57.806 56.100 -0.045 0.000 0.960 255 R CB -0.208 30.069 30.300 -0.038 0.000 0.856 255 R HN 0.200 nan 8.270 nan 0.000 0.436 256 S N 1.265 116.925 115.700 -0.067 0.000 2.356 256 S HA -0.080 4.392 4.470 0.002 0.000 0.223 256 S C 2.004 176.547 174.600 -0.094 0.000 1.032 256 S CA 1.038 59.195 58.200 -0.071 0.000 1.005 256 S CB -0.181 62.979 63.200 -0.067 0.000 0.867 256 S HN 0.204 nan 8.310 nan 0.000 0.449 257 L N 0.952 122.089 121.223 -0.144 0.000 2.046 257 L HA -0.088 4.253 4.340 0.002 0.000 0.208 257 L C 2.266 179.073 176.870 -0.105 0.000 1.077 257 L CA 0.993 55.721 54.840 -0.186 0.000 0.747 257 L CB -0.574 41.304 42.059 -0.301 0.000 0.896 257 L HN 0.283 nan 8.230 nan 0.000 0.432 258 L N -0.350 120.826 121.223 -0.077 0.000 2.083 258 L HA -0.195 4.146 4.340 0.002 0.000 0.209 258 L C 2.794 179.644 176.870 -0.033 0.000 1.083 258 L CA 1.161 55.975 54.840 -0.045 0.000 0.752 258 L CB -0.633 41.405 42.059 -0.035 0.000 0.899 258 L HN 0.243 nan 8.230 nan 0.000 0.433 259 A N -0.633 122.164 122.820 -0.039 0.000 2.067 259 A HA 0.095 4.416 4.320 0.002 0.000 0.219 259 A C 1.740 179.312 177.584 -0.019 0.000 1.158 259 A CA 1.241 53.259 52.037 -0.032 0.000 0.661 259 A CB -0.470 18.505 19.000 -0.042 0.000 0.801 259 A HN 0.572 nan 8.150 nan 0.000 0.452 260 G N -2.035 106.758 108.800 -0.012 0.000 2.141 260 G HA2 -0.110 3.851 3.960 0.002 0.000 0.164 260 G HA3 -0.110 3.851 3.960 0.002 0.000 0.164 260 G C 0.041 174.987 174.900 0.077 0.000 1.009 260 G CA -0.124 45.003 45.100 0.045 0.000 0.677 260 G HN 0.720 nan 8.290 nan 0.000 0.508 261 V N 1.437 121.352 119.914 0.001 0.000 2.599 261 V HA 0.117 4.238 4.120 0.002 0.000 0.300 261 V C 1.472 177.566 176.094 0.001 0.000 1.034 261 V CA 0.869 63.172 62.300 0.005 0.000 1.115 261 V CB 1.038 32.845 31.823 -0.027 0.000 0.934 261 V HN 0.386 nan 8.190 nan 0.000 0.485 262 D N 2.172 122.588 120.400 0.028 0.000 2.194 262 D HA -0.012 4.629 4.640 0.002 0.000 0.204 262 D C 0.915 177.200 176.300 -0.025 0.000 0.964 262 D CA 1.345 55.316 54.000 -0.048 0.000 0.846 262 D CB 0.337 41.108 40.800 -0.048 0.000 0.962 262 D HN 0.743 nan 8.370 nan 0.000 0.490 263 T N -1.102 113.468 114.554 0.027 0.000 2.916 263 T HA 0.511 4.862 4.350 0.002 0.000 0.298 263 T C -0.524 174.243 174.700 0.111 0.000 1.031 263 T CA -0.889 61.262 62.100 0.086 0.000 0.993 263 T CB 2.304 71.210 68.868 0.062 0.000 1.045 263 T HN -0.227 nan 8.240 nan 0.000 0.454 264 I N 2.313 123.004 120.570 0.202 0.000 2.339 264 I HA 0.454 4.625 4.170 0.002 0.000 0.290 264 I C -0.036 176.217 176.117 0.227 0.000 0.994 264 I CA -0.696 60.731 61.300 0.212 0.000 1.191 264 I CB 1.322 39.519 38.000 0.328 0.000 1.343 264 I HN 0.758 nan 8.210 nan 0.000 0.458 265 E N 4.666 125.016 120.200 0.250 0.000 2.191 265 E HA 0.450 4.801 4.350 0.002 0.000 0.278 265 E C -0.085 176.823 176.600 0.513 0.000 0.972 265 E CA -0.002 56.620 56.400 0.370 0.000 0.804 265 E CB 0.843 30.836 29.700 0.489 0.000 1.110 265 E HN 0.536 nan 8.360 nan 0.000 0.394 266 H N 1.357 120.520 119.070 0.156 0.000 4.733 266 H HA -0.222 4.335 4.556 0.002 0.000 0.059 266 H C 0.939 176.324 175.328 0.096 0.000 0.616 266 H CA 1.696 57.810 56.048 0.111 0.000 0.914 266 H CB -1.624 28.230 29.762 0.153 0.000 0.432 266 H HN 0.974 nan 8.280 nan 0.000 0.812 267 G N -0.546 108.416 108.800 0.270 0.000 2.698 267 G HA2 0.340 4.301 3.960 0.002 0.000 0.225 267 G HA3 0.340 4.301 3.960 0.002 0.000 0.225 267 G C 0.009 174.996 174.900 0.145 0.000 1.345 267 G CA 0.895 46.111 45.100 0.193 0.000 0.871 267 G HN 1.592 nan 8.290 nan 0.000 0.540 268 S N -2.772 113.005 115.700 0.128 0.000 2.752 268 S HA 0.784 5.255 4.470 0.002 0.000 0.284 268 S C -0.159 174.495 174.600 0.089 0.000 1.189 268 S CA 0.234 58.491 58.200 0.095 0.000 0.835 268 S CB 1.394 64.643 63.200 0.081 0.000 1.192 268 S HN 2.329 nan 8.310 nan 0.000 0.506 269 V N 1.474 121.431 119.914 0.072 0.000 2.843 269 V HA 0.430 4.551 4.120 0.002 0.000 0.305 269 V C -0.626 175.516 176.094 0.080 0.000 1.065 269 V CA 0.004 62.343 62.300 0.067 0.000 1.116 269 V CB 0.002 31.857 31.823 0.053 0.000 0.968 269 V HN 0.697 nan 8.190 nan 0.000 0.487 270 L N 4.852 126.123 121.223 0.080 0.000 2.304 270 L HA 0.734 5.075 4.340 0.002 0.000 0.268 270 L C -0.801 176.115 176.870 0.076 0.000 1.010 270 L CA -0.896 54.003 54.840 0.098 0.000 0.813 270 L CB 1.995 44.123 42.059 0.114 0.000 1.315 270 L HN 0.874 nan 8.230 nan 0.000 0.445 271 D N -2.906 117.543 120.400 0.083 0.000 2.636 271 D HA 0.242 4.883 4.640 0.002 0.000 0.275 271 D C -0.226 176.117 176.300 0.071 0.000 1.130 271 D CA -0.599 53.439 54.000 0.064 0.000 1.031 271 D CB 0.758 41.589 40.800 0.053 0.000 1.451 271 D HN 0.274 nan 8.370 nan 0.000 0.505 272 D N -0.478 119.957 120.400 0.057 0.000 2.178 272 D HA -0.155 4.486 4.640 0.002 0.000 0.201 272 D C 1.419 177.761 176.300 0.069 0.000 0.980 272 D CA 1.127 55.163 54.000 0.059 0.000 0.842 272 D CB 0.034 40.860 40.800 0.044 0.000 0.948 272 D HN 0.675 nan 8.370 nan 0.000 0.472 273 E N 0.359 120.596 120.200 0.062 0.000 2.051 273 E HA -0.132 4.219 4.350 0.002 0.000 0.192 273 E C 2.187 178.832 176.600 0.074 0.000 0.991 273 E CA 0.567 57.001 56.400 0.058 0.000 0.799 273 E CB -0.062 29.663 29.700 0.042 0.000 0.748 273 E HN 0.222 nan 8.360 nan 0.000 0.449 274 L N 0.692 121.971 121.223 0.093 0.000 2.056 274 L HA -0.168 4.173 4.340 0.002 0.000 0.207 274 L C 2.614 179.637 176.870 0.256 0.000 1.078 274 L CA 0.811 55.729 54.840 0.130 0.000 0.749 274 L CB -0.372 41.787 42.059 0.167 0.000 0.901 274 L HN 0.259 nan 8.230 nan 0.000 0.433 275 I N -0.137 120.575 120.570 0.236 0.000 2.208 275 I HA -0.155 4.016 4.170 0.002 0.000 0.245 275 I C 1.776 178.018 176.117 0.208 0.000 1.097 275 I CA 0.758 62.205 61.300 0.244 0.000 1.363 275 I CB -0.840 37.230 38.000 0.117 0.000 1.051 275 I HN 0.237 nan 8.210 nan 0.000 0.413 279 R N 0.095 120.692 120.500 0.161 0.000 2.083 279 R HA -0.074 4.267 4.340 0.002 0.000 0.237 279 R C -0.242 175.852 176.300 -0.343 0.000 1.137 279 R CA 1.589 57.605 56.100 -0.141 0.000 0.951 279 R CB -0.298 29.840 30.300 -0.269 0.000 0.851 279 R HN 0.201 nan 8.270 nan 0.000 0.434 280 H N -0.590 118.558 119.070 0.131 0.000 2.991 280 H HA 0.207 4.764 4.556 0.002 0.000 0.304 280 H C -1.128 174.243 175.328 0.071 0.000 1.040 280 H CA -0.642 55.466 56.048 0.100 0.000 1.410 280 H CB 0.972 30.773 29.762 0.066 0.000 1.529 280 H HN 0.007 nan 8.280 nan 0.000 0.509 281 N N 4.803 123.600 118.700 0.161 0.000 2.626 281 N HA 0.139 4.880 4.740 0.002 0.000 0.249 281 N C -1.830 173.719 175.510 0.065 0.000 1.021 281 N CA -2.070 51.025 53.050 0.075 0.000 0.886 281 N CB 1.840 40.337 38.487 0.017 0.000 1.149 281 N HN 0.213 nan 8.380 nan 0.000 0.517 282 P HA -0.058 nan 4.420 nan 0.000 0.225 282 P C 0.168 177.487 177.300 0.032 0.000 1.148 282 P CA 0.961 64.087 63.100 0.043 0.000 0.779 282 P CB 0.608 32.328 31.700 0.034 0.000 0.780 283 N N -0.509 118.212 118.700 0.035 0.000 2.280 283 N HA 0.127 4.868 4.740 0.002 0.000 0.192 283 N C 0.797 176.366 175.510 0.098 0.000 1.109 283 N CA 0.028 53.114 53.050 0.060 0.000 0.855 283 N CB 0.385 38.902 38.487 0.049 0.000 0.974 283 N HN 0.128 nan 8.380 nan 0.000 0.482 284 A N 0.693 123.522 122.820 0.016 0.000 2.322 284 A HA 0.233 4.554 4.320 0.002 0.000 0.269 284 A C 1.419 178.818 177.584 -0.309 0.000 1.094 284 A CA -0.466 51.527 52.037 -0.073 0.000 0.807 284 A CB 0.618 19.543 19.000 -0.125 0.000 1.047 284 A HN 0.106 nan 8.150 nan 0.000 0.487 285 L N 0.868 121.659 121.223 -0.719 0.000 2.043 285 L HA -0.139 4.202 4.340 0.002 0.000 0.212 285 L C 1.983 178.683 176.870 -0.284 0.000 1.075 285 L CA 2.112 56.547 54.840 -0.675 0.000 0.752 285 L CB -0.357 41.317 42.059 -0.641 0.000 0.891 285 L HN 0.780 nan 8.230 nan 0.000 0.432 286 R N -1.387 118.974 120.500 -0.232 0.000 2.546 286 R HA 0.387 4.729 4.340 0.002 0.000 0.320 286 R C 1.019 177.362 176.300 0.071 0.000 1.021 286 R CA 0.535 56.600 56.100 -0.058 0.000 1.088 286 R CB 0.287 30.596 30.300 0.014 0.000 1.278 286 R HN 0.429 nan 8.270 nan 0.000 0.557 287 G N 0.837 109.641 108.800 0.006 0.000 2.159 287 G HA2 -0.341 3.620 3.960 0.002 0.000 0.256 287 G HA3 -0.341 3.620 3.960 0.002 0.000 0.256 287 G C -0.214 174.809 174.900 0.205 0.000 0.977 287 G CA 0.828 45.993 45.100 0.109 0.000 0.652 287 G HN 0.488 nan 8.290 nan 0.000 0.531 288 Y N -1.390 118.927 120.300 0.029 0.000 2.638 288 Y HA 0.799 5.350 4.550 0.002 0.000 0.335 288 Y C -0.361 175.571 175.900 0.054 0.000 1.155 288 Y CA -0.920 57.203 58.100 0.038 0.000 1.046 288 Y CB 0.758 39.234 38.460 0.026 0.000 1.303 288 Y HN 0.234 nan 8.280 nan 0.000 0.460 289 S N 0.974 116.758 115.700 0.138 0.000 2.568 289 S HA 0.943 5.414 4.470 0.002 0.000 0.302 289 S C -0.818 174.054 174.600 0.453 0.000 1.082 289 S CA -0.387 57.871 58.200 0.097 0.000 1.009 289 S CB 1.612 64.802 63.200 -0.016 0.000 1.069 289 S HN 1.032 nan 8.310 nan 0.000 0.500 290 A N 1.198 124.230 122.820 0.353 0.000 2.386 290 A HA 0.868 5.189 4.320 0.002 0.000 0.308 290 A C -1.395 176.393 177.584 0.341 0.000 1.128 290 A CA -0.623 51.627 52.037 0.357 0.000 0.789 290 A CB 0.975 20.140 19.000 0.274 0.000 1.325 290 A HN 0.655 nan 8.150 nan 0.000 0.437 291 L N 1.478 122.789 121.223 0.147 0.000 2.322 291 L HA 0.643 4.984 4.340 0.002 0.000 0.281 291 L C -1.206 175.711 176.870 0.079 0.000 1.014 291 L CA -0.295 54.604 54.840 0.098 0.000 0.815 291 L CB 1.348 43.316 42.059 -0.152 0.000 1.247 291 L HN 0.495 nan 8.230 nan 0.000 0.421 292 I N 7.313 127.940 120.570 0.096 0.000 2.555 292 I HA 0.282 4.453 4.170 0.002 0.000 0.275 292 I C -1.845 174.283 176.117 0.019 0.000 1.082 292 I CA -1.852 59.480 61.300 0.054 0.000 1.167 292 I CB 0.909 38.963 38.000 0.089 0.000 1.312 292 I HN 0.460 nan 8.210 nan 0.000 0.493 293 P HA -0.182 nan 4.420 nan 0.000 0.217 293 P C 0.923 178.107 177.300 -0.193 0.000 1.151 293 P CA 1.998 65.049 63.100 -0.082 0.000 0.849 293 P CB 0.040 31.680 31.700 -0.101 0.000 0.787 294 T N -4.542 109.878 114.554 -0.223 0.000 3.795 294 T HA -0.230 4.122 4.350 0.002 0.000 0.370 294 T C 0.742 175.240 174.700 -0.337 0.000 0.761 294 T CA 0.540 62.442 62.100 -0.330 0.000 1.923 294 T CB -2.513 66.037 68.868 -0.530 0.000 1.795 294 T HN 0.084 nan 8.240 nan 0.000 0.762 295 L N -0.084 120.975 121.223 -0.274 0.000 2.127 295 L HA -0.105 4.236 4.340 0.002 0.000 0.211 295 L C 2.943 179.668 176.870 -0.242 0.000 1.089 295 L CA 1.787 56.468 54.840 -0.266 0.000 0.757 295 L CB -0.735 41.150 42.059 -0.291 0.000 0.899 295 L HN 0.536 nan 8.230 nan 0.000 0.434 296 S N -0.051 115.499 115.700 -0.251 0.000 2.419 296 S HA -0.170 4.301 4.470 0.002 0.000 0.235 296 S C 2.084 176.614 174.600 -0.117 0.000 1.019 296 S CA 1.252 59.339 58.200 -0.188 0.000 0.982 296 S CB -0.166 62.892 63.200 -0.237 0.000 0.789 296 S HN 0.543 nan 8.310 nan 0.000 0.490 297 A N 0.731 123.446 122.820 -0.175 0.000 2.021 297 A HA 0.342 4.663 4.320 0.002 0.000 0.216 297 A C 2.148 179.696 177.584 -0.060 0.000 1.163 297 A CA 1.147 53.110 52.037 -0.123 0.000 0.676 297 A CB -0.697 18.191 19.000 -0.187 0.000 0.818 297 A HN 0.502 nan 8.150 nan 0.000 0.453 298 G N -0.487 108.262 108.800 -0.086 0.000 2.490 298 G HA2 0.069 4.030 3.960 0.002 0.000 0.211 298 G HA3 0.069 4.030 3.960 0.002 0.000 0.211 298 G C 1.472 176.330 174.900 -0.071 0.000 1.159 298 G CA 0.499 45.572 45.100 -0.047 0.000 0.819 298 G HN 0.334 nan 8.290 nan 0.000 0.539 299 L N 0.940 122.104 121.223 -0.098 0.000 2.079 299 L HA -0.071 4.270 4.340 0.002 0.000 0.210 299 L C -0.042 176.753 176.870 -0.125 0.000 1.081 299 L CA 1.239 56.019 54.840 -0.100 0.000 0.752 299 L CB -1.031 41.002 42.059 -0.045 0.000 0.896 299 L HN 0.181 nan 8.230 nan 0.000 0.433 300 P HA -0.192 nan 4.420 nan 0.000 0.216 300 P C 1.822 178.951 177.300 -0.285 0.000 1.150 300 P CA 1.366 64.300 63.100 -0.277 0.000 0.837 300 P CB 0.038 31.623 31.700 -0.190 0.000 0.786 301 L N -1.328 119.800 121.223 -0.158 0.000 2.275 301 L HA -0.107 4.234 4.340 0.002 0.000 0.215 301 L C 2.178 178.978 176.870 -0.117 0.000 1.119 301 L CA 1.959 56.727 54.840 -0.121 0.000 0.790 301 L CB -1.274 40.755 42.059 -0.050 0.000 0.919 301 L HN 0.184 nan 8.230 nan 0.000 0.443 302 T N -4.471 110.013 114.554 -0.116 0.000 3.014 302 T HA 0.155 4.506 4.350 0.002 0.000 0.250 302 T C 1.598 176.236 174.700 -0.104 0.000 1.060 302 T CA -0.023 62.024 62.100 -0.089 0.000 1.040 302 T CB 0.083 68.913 68.868 -0.062 0.000 0.971 302 T HN 0.179 nan 8.240 nan 0.000 0.497 303 L N -0.000 121.130 121.223 -0.155 0.000 2.408 303 L HA 0.467 4.808 4.340 0.002 0.000 0.215 303 L C 0.630 177.379 176.870 -0.201 0.000 1.081 303 L CA 0.107 54.848 54.840 -0.165 0.000 0.840 303 L CB -0.020 41.910 42.059 -0.215 0.000 1.002 303 L HN 0.184 nan 8.230 nan 0.000 0.468 304 L N -0.173 120.891 121.223 -0.265 0.000 2.357 304 L HA 0.435 4.776 4.340 0.002 0.000 0.273 304 L C 0.797 177.552 176.870 -0.192 0.000 1.080 304 L CA -0.586 54.085 54.840 -0.282 0.000 0.803 304 L CB 1.065 42.834 42.059 -0.483 0.000 1.174 304 L HN -0.066 nan 8.230 nan 0.000 0.443 305 G N 0.441 109.155 108.800 -0.144 0.000 2.569 305 G HA2 0.106 4.067 3.960 0.002 0.000 0.249 305 G HA3 0.106 4.067 3.960 0.002 0.000 0.249 305 G C 0.389 175.240 174.900 -0.081 0.000 1.216 305 G CA -0.334 44.711 45.100 -0.092 0.000 0.845 305 G HN 0.823 nan 8.290 nan 0.000 0.568 306 Q N -0.032 119.737 119.800 -0.052 0.000 2.291 306 Q HA -0.118 4.223 4.340 0.002 0.000 0.206 306 Q C 1.944 177.935 176.000 -0.014 0.000 0.976 306 Q CA 1.354 57.138 55.803 -0.032 0.000 0.875 306 Q CB 0.074 28.799 28.738 -0.022 0.000 0.927 306 Q HN 0.845 nan 8.270 nan 0.000 0.450 307 D N -0.156 120.234 120.400 -0.017 0.000 2.264 307 D HA -0.112 4.530 4.640 0.002 0.000 0.208 307 D C 1.616 177.923 176.300 0.012 0.000 0.966 307 D CA 0.906 54.904 54.000 -0.003 0.000 0.864 307 D CB 0.004 40.800 40.800 -0.007 0.000 0.933 307 D HN 0.148 nan 8.370 nan 0.000 0.499 308 V N 1.174 121.089 119.914 0.002 0.000 2.492 308 V HA -0.122 3.999 4.120 0.002 0.000 0.241 308 V C 2.875 179.054 176.094 0.142 0.000 1.041 308 V CA 1.876 64.202 62.300 0.044 0.000 1.057 308 V CB -0.246 31.550 31.823 -0.045 0.000 0.711 308 V HN 0.415 nan 8.190 nan 0.000 0.468 309 T N -1.935 112.652 114.554 0.055 0.000 2.896 309 T HA 0.146 4.497 4.350 0.002 0.000 0.263 309 T C 1.710 176.483 174.700 0.123 0.000 1.050 309 T CA 1.245 63.442 62.100 0.162 0.000 1.140 309 T CB -0.017 68.856 68.868 0.010 0.000 0.877 309 T HN 1.078 nan 8.240 nan 0.000 0.457 310 G N 2.227 111.059 108.800 0.053 0.000 2.143 310 G HA2 -0.225 3.736 3.960 0.002 0.000 0.249 310 G HA3 -0.225 3.736 3.960 0.002 0.000 0.249 310 G C 0.126 175.035 174.900 0.016 0.000 0.981 310 G CA 0.185 45.303 45.100 0.031 0.000 0.665 310 G HN 1.114 nan 8.290 nan 0.000 0.528 311 I N -0.253 120.324 120.570 0.012 0.000 2.612 311 I HA 0.727 4.898 4.170 0.002 0.000 0.295 311 I C 0.981 177.096 176.117 -0.004 0.000 1.011 311 I CA -0.311 60.989 61.300 0.000 0.000 1.326 311 I CB 0.988 38.986 38.000 -0.004 0.000 1.427 311 I HN 0.238 nan 8.210 nan 0.000 0.537 312 T N 0.156 114.708 114.554 -0.004 0.000 2.788 312 T HA 0.116 4.467 4.350 0.002 0.000 0.287 312 T C 0.746 175.444 174.700 -0.004 0.000 1.007 312 T CA -0.291 61.807 62.100 -0.002 0.000 1.005 312 T CB 0.921 69.790 68.868 0.001 0.000 1.012 312 T HN 0.670 nan 8.240 nan 0.000 0.530 313 D N 0.427 120.825 120.400 -0.003 0.000 2.117 313 D HA -0.109 4.532 4.640 0.002 0.000 0.197 313 D C 2.039 178.338 176.300 -0.002 0.000 0.987 313 D CA 1.646 55.643 54.000 -0.004 0.000 0.829 313 D CB -0.248 40.550 40.800 -0.003 0.000 0.961 313 D HN 0.788 nan 8.370 nan 0.000 0.460 314 I N -0.998 119.573 120.570 0.001 0.000 2.315 314 I HA -0.215 3.956 4.170 0.002 0.000 0.248 314 I C 2.081 178.199 176.117 0.002 0.000 1.117 314 I CA 1.101 62.403 61.300 0.003 0.000 1.404 314 I CB -0.497 37.506 38.000 0.006 0.000 1.071 314 I HN -0.147 nan 8.210 nan 0.000 0.419 315 Q N 0.878 120.678 119.800 -0.000 0.000 2.119 315 Q HA -0.142 4.199 4.340 0.002 0.000 0.201 315 Q C 2.329 178.325 176.000 -0.007 0.000 0.972 315 Q CA 1.506 57.307 55.803 -0.003 0.000 0.847 315 Q CB -0.198 28.535 28.738 -0.008 0.000 0.903 315 Q HN 0.526 nan 8.270 nan 0.000 0.433 316 L N 1.115 122.332 121.223 -0.009 0.000 2.056 316 L HA -0.176 4.165 4.340 0.002 0.000 0.207 316 L C 2.194 179.058 176.870 -0.010 0.000 1.078 316 L CA 1.964 56.794 54.840 -0.015 0.000 0.749 316 L CB -0.405 41.643 42.059 -0.019 0.000 0.901 316 L HN 0.071 nan 8.230 nan 0.000 0.433 317 E N -0.097 120.100 120.200 -0.005 0.000 2.077 317 E HA -0.218 4.133 4.350 0.002 0.000 0.193 317 E C 1.979 178.581 176.600 0.003 0.000 0.989 317 E CA 1.551 57.950 56.400 -0.001 0.000 0.800 317 E CB -0.313 29.388 29.700 0.001 0.000 0.746 317 E HN 0.511 nan 8.360 nan 0.000 0.452 318 N N -0.045 118.657 118.700 0.004 0.000 2.084 318 N HA -0.109 4.633 4.740 0.002 0.000 0.190 318 N C 1.907 177.423 175.510 0.009 0.000 1.030 318 N CA 1.528 54.584 53.050 0.009 0.000 0.849 318 N CB -0.613 37.880 38.487 0.010 0.000 1.012 318 N HN 0.092 nan 8.380 nan 0.000 0.423 319 S N 1.171 116.873 115.700 0.003 0.000 2.370 319 S HA -0.088 4.383 4.470 0.002 0.000 0.226 319 S C 1.795 176.394 174.600 -0.002 0.000 1.033 319 S CA 1.123 59.324 58.200 0.001 0.000 1.011 319 S CB -0.088 63.105 63.200 -0.011 0.000 0.852 319 S HN 0.398 nan 8.310 nan 0.000 0.457 320 K N 1.190 121.587 120.400 -0.005 0.000 2.057 320 K HA -0.048 4.274 4.320 0.002 0.000 0.207 320 K C 1.821 178.425 176.600 0.006 0.000 1.049 320 K CA 1.340 57.625 56.287 -0.003 0.000 0.931 320 K CB -0.254 32.245 32.500 -0.003 0.000 0.714 320 K HN 0.237 nan 8.250 nan 0.000 0.440 321 N N 0.616 119.322 118.700 0.011 0.000 2.142 321 N HA -0.113 4.628 4.740 0.002 0.000 0.186 321 N C 1.910 177.434 175.510 0.023 0.000 1.023 321 N CA 0.902 53.962 53.050 0.017 0.000 0.852 321 N CB -0.437 38.060 38.487 0.017 0.000 0.998 321 N HN -0.056 nan 8.380 nan 0.000 0.424 322 V N 0.881 120.810 119.914 0.025 0.000 2.307 322 V HA -0.129 3.992 4.120 0.002 0.000 0.245 322 V C 2.393 178.510 176.094 0.037 0.000 1.045 322 V CA 1.050 63.373 62.300 0.039 0.000 1.024 322 V CB -0.401 31.452 31.823 0.050 0.000 0.651 322 V HN 0.052 nan 8.190 nan 0.000 0.449 323 V N 0.883 120.808 119.914 0.017 0.000 2.490 323 V HA -0.166 3.955 4.120 0.002 0.000 0.250 323 V C 2.594 178.681 176.094 -0.011 0.000 1.061 323 V CA 2.038 64.331 62.300 -0.011 0.000 1.064 323 V CB -1.327 30.470 31.823 -0.043 0.000 0.670 323 V HN 0.619 nan 8.190 nan 0.000 0.461 324 G N -0.091 108.714 108.800 0.008 0.000 2.422 324 G HA2 -0.020 3.941 3.960 0.002 0.000 0.218 324 G HA3 -0.020 3.941 3.960 0.002 0.000 0.218 324 G C 0.946 175.865 174.900 0.032 0.000 1.146 324 G CA 0.742 45.856 45.100 0.023 0.000 0.769 324 G HN 0.649 nan 8.290 nan 0.000 0.547 328 S N 1.009 116.747 115.700 0.063 0.000 2.370 328 S HA -0.121 4.350 4.470 0.002 0.000 0.226 328 S C 1.965 176.602 174.600 0.061 0.000 1.033 328 S CA 2.630 60.869 58.200 0.065 0.000 1.011 328 S CB -0.459 62.774 63.200 0.056 0.000 0.852 328 S HN 0.804 nan 8.310 nan 0.000 0.457 329 G N 0.501 109.334 108.800 0.055 0.000 2.422 329 G HA2 -0.021 3.940 3.960 0.002 0.000 0.218 329 G HA3 -0.021 3.940 3.960 0.002 0.000 0.218 329 G C 1.624 176.547 174.900 0.037 0.000 1.146 329 G CA 0.936 46.066 45.100 0.049 0.000 0.769 329 G HN 0.677 nan 8.290 nan 0.000 0.547 330 A N 0.475 123.325 122.820 0.050 0.000 1.930 330 A HA 0.049 4.370 4.320 0.002 0.000 0.217 330 A C 2.311 179.979 177.584 0.140 0.000 1.175 330 A CA 1.682 53.764 52.037 0.074 0.000 0.627 330 A CB -0.407 18.626 19.000 0.054 0.000 0.815 330 A HN 0.338 nan 8.150 nan 0.000 0.443 331 R N -0.347 120.229 120.500 0.126 0.000 2.075 331 R HA -0.162 4.179 4.340 0.002 0.000 0.232 331 R C 2.318 178.688 176.300 0.117 0.000 1.126 331 R CA 1.802 57.990 56.100 0.147 0.000 0.963 331 R CB -0.304 30.064 30.300 0.113 0.000 0.858 331 R HN 0.708 nan 8.270 nan 0.000 0.435 332 Q N -0.263 119.580 119.800 0.071 0.000 2.050 332 Q HA -0.120 4.221 4.340 0.002 0.000 0.202 332 Q C 2.178 178.186 176.000 0.012 0.000 0.980 332 Q CA 1.709 57.534 55.803 0.038 0.000 0.840 332 Q CB -0.172 28.586 28.738 0.032 0.000 0.898 332 Q HN 0.408 nan 8.270 nan 0.000 0.424 333 A N 0.662 123.481 122.820 -0.003 0.000 1.908 333 A HA -0.275 4.046 4.320 0.002 0.000 0.218 333 A C 1.835 179.410 177.584 -0.015 0.000 1.181 333 A CA 2.015 54.012 52.037 -0.067 0.000 0.627 333 A CB -0.823 18.092 19.000 -0.142 0.000 0.818 333 A HN 0.454 nan 8.150 nan 0.000 0.445 334 H N -0.281 118.759 119.070 -0.049 0.000 2.353 334 H HA -0.109 4.448 4.556 0.002 0.000 0.300 334 H C 1.986 177.231 175.328 -0.138 0.000 1.090 334 H CA 1.985 57.952 56.048 -0.136 0.000 1.327 334 H CB -0.197 29.468 29.762 -0.162 0.000 1.383 334 H HN 0.639 nan 8.280 nan 0.000 0.508 335 E N -0.344 119.795 120.200 -0.101 0.000 2.110 335 E HA -0.140 4.211 4.350 0.002 0.000 0.193 335 E C 1.840 178.354 176.600 -0.143 0.000 0.988 335 E CA 0.941 57.258 56.400 -0.139 0.000 0.804 335 E CB -0.233 29.444 29.700 -0.037 0.000 0.745 335 E HN 0.575 nan 8.360 nan 0.000 0.458 336 A N -0.085 122.672 122.820 -0.105 0.000 2.251 336 A HA 0.261 4.582 4.320 0.002 0.000 0.209 336 A C 1.551 179.068 177.584 -0.111 0.000 1.187 336 A CA 0.771 52.757 52.037 -0.086 0.000 0.823 336 A CB -0.331 18.639 19.000 -0.050 0.000 0.846 336 A HN 0.437 nan 8.150 nan 0.000 0.486 337 G N -0.581 108.119 108.800 -0.167 0.000 2.221 337 G HA2 -0.227 3.734 3.960 0.002 0.000 0.265 337 G HA3 -0.227 3.734 3.960 0.002 0.000 0.265 337 G C 0.149 174.983 174.900 -0.111 0.000 1.041 337 G CA 0.502 45.504 45.100 -0.164 0.000 0.807 337 G HN 0.443 nan 8.290 nan 0.000 0.502 341 G N 4.027 112.864 108.800 0.061 0.000 2.705 341 G HA2 0.776 4.737 3.960 0.002 0.000 0.299 341 G HA3 0.776 4.737 3.960 0.002 0.000 0.299 341 G C -1.207 173.670 174.900 -0.038 0.000 1.315 341 G CA -0.652 44.460 45.100 0.021 0.000 1.045 341 G HN 0.284 nan 8.290 nan 0.000 0.517 342 V N 0.186 120.070 119.914 -0.050 0.000 2.409 342 V HA 0.780 4.901 4.120 0.002 0.000 0.291 342 V C 0.501 176.558 176.094 -0.062 0.000 1.020 342 V CA 0.092 62.338 62.300 -0.090 0.000 0.848 342 V CB 0.996 32.761 31.823 -0.097 0.000 0.990 342 V HN 1.141 nan 8.190 nan 0.000 0.430 343 G N 2.024 110.777 108.800 -0.078 0.000 2.690 343 G HA2 0.579 4.540 3.960 0.002 0.000 0.293 343 G HA3 0.579 4.540 3.960 0.002 0.000 0.293 343 G C 0.092 174.910 174.900 -0.138 0.000 1.399 343 G CA 0.295 45.369 45.100 -0.044 0.000 0.890 343 G HN 0.679 nan 8.290 nan 0.000 0.485 344 T N -2.689 111.762 114.554 -0.172 0.000 3.009 344 T HA 0.236 4.587 4.350 0.002 0.000 0.267 344 T C 0.427 174.932 174.700 -0.326 0.000 0.942 344 T CA 0.981 62.932 62.100 -0.248 0.000 0.883 344 T CB 0.375 69.117 68.868 -0.210 0.000 1.192 344 T HN 0.741 nan 8.240 nan 0.000 0.524 345 D N 2.730 122.872 120.400 -0.431 0.000 2.737 345 D HA -0.129 4.512 4.640 0.002 0.000 0.243 345 D C 0.249 176.466 176.300 -0.137 0.000 1.109 345 D CA 1.152 54.881 54.000 -0.451 0.000 0.702 345 D CB -1.602 38.900 40.800 -0.498 0.000 1.068 345 D HN 0.864 nan 8.370 nan 0.000 0.432 346 T N -1.516 112.977 114.554 -0.103 0.000 2.855 346 T HA 0.512 4.863 4.350 0.002 0.000 0.322 346 T C 1.116 175.784 174.700 -0.053 0.000 1.088 346 T CA 0.748 62.795 62.100 -0.088 0.000 1.104 346 T CB 1.650 70.466 68.868 -0.087 0.000 0.996 346 T HN 1.406 nan 8.240 nan 0.000 0.549 350 F N 2.418 122.307 119.950 -0.100 0.000 2.684 350 F HA 0.543 5.071 4.527 0.002 0.000 0.298 350 F C 0.109 175.855 175.800 -0.089 0.000 1.120 350 F CA -0.384 57.565 58.000 -0.086 0.000 1.332 350 F CB 0.972 39.922 39.000 -0.083 0.000 0.986 350 F HN -0.068 nan 8.300 nan 0.000 0.524 351 V N 1.414 121.313 119.914 -0.024 0.000 2.327 351 V HA 0.316 4.437 4.120 0.002 0.000 0.272 351 V C -2.328 173.670 176.094 -0.161 0.000 1.019 351 V CA -2.015 60.236 62.300 -0.081 0.000 0.814 351 V CB 0.867 32.627 31.823 -0.104 0.000 1.040 351 V HN -0.056 nan 8.190 nan 0.000 0.440 352 P HA 0.105 nan 4.420 nan 0.000 0.267 352 P C 0.888 177.933 177.300 -0.426 0.000 1.200 352 P CA -0.040 62.786 63.100 -0.457 0.000 0.772 352 P CB 0.673 31.827 31.700 -0.909 0.000 0.855 353 Q N 1.449 121.049 119.800 -0.333 0.000 2.226 353 Q HA -0.162 4.179 4.340 0.002 0.000 0.204 353 Q C 1.278 177.216 176.000 -0.104 0.000 0.975 353 Q CA 1.714 57.424 55.803 -0.154 0.000 0.866 353 Q CB -0.381 28.333 28.738 -0.041 0.000 0.915 353 Q HN 0.714 nan 8.270 nan 0.000 0.440 354 Y N -2.798 117.524 120.300 0.037 0.000 2.468 354 Y HA 0.614 5.164 4.550 0.001 0.000 0.268 354 Y C 1.185 177.155 175.900 0.117 0.000 1.177 354 Y CA -0.097 58.031 58.100 0.046 0.000 1.265 354 Y CB -0.250 38.224 38.460 0.022 0.000 1.103 354 Y HN -0.067 nan 8.280 nan 0.000 0.522 355 A N 0.044 122.848 122.820 -0.028 0.000 2.532 355 A HA 0.199 4.520 4.320 0.002 0.000 0.273 355 A C 1.554 179.021 177.584 -0.194 0.000 1.342 355 A CA 0.215 52.249 52.037 -0.005 0.000 0.929 355 A CB -1.002 17.901 19.000 -0.163 0.000 1.051 355 A HN 0.393 nan 8.150 nan 0.000 0.521 356 T N 0.478 115.008 114.554 -0.041 0.000 2.737 356 T HA -0.206 4.145 4.350 0.002 0.000 0.269 356 T C 1.767 176.385 174.700 -0.137 0.000 1.040 356 T CA 1.730 63.777 62.100 -0.089 0.000 1.142 356 T CB -0.414 68.450 68.868 -0.006 0.000 0.861 356 T HN 0.955 nan 8.240 nan 0.000 0.456 357 W N 2.796 124.065 121.300 -0.051 0.000 2.331 357 W HA -0.176 4.485 4.660 0.001 0.000 0.291 357 W C 1.943 178.412 176.519 -0.083 0.000 1.214 357 W CA 1.069 58.381 57.345 -0.056 0.000 1.228 357 W CB -1.070 28.367 29.460 -0.038 0.000 1.135 357 W HN 0.137 nan 8.180 nan 0.000 0.537 358 R N 1.669 121.275 120.500 -1.490 0.000 2.127 358 R HA -0.224 4.117 4.340 0.002 0.000 0.238 358 R C 2.147 178.009 176.300 -0.730 0.000 1.134 358 R CA 2.211 57.438 56.100 -1.455 0.000 0.975 358 R CB -0.843 28.670 30.300 -1.312 0.000 0.865 358 R HN 0.176 nan 8.270 nan 0.000 0.447 359 E N -0.227 119.666 120.200 -0.512 0.000 2.153 359 E HA -0.133 4.218 4.350 0.002 0.000 0.194 359 E C 1.550 177.961 176.600 -0.316 0.000 0.988 359 E CA 1.245 57.422 56.400 -0.373 0.000 0.811 359 E CB -0.195 29.332 29.700 -0.288 0.000 0.746 359 E HN 0.347 nan 8.360 nan 0.000 0.466 360 L N 0.796 121.874 121.223 -0.242 0.000 2.093 360 L HA -0.076 4.265 4.340 0.002 0.000 0.208 360 L C 2.267 179.045 176.870 -0.154 0.000 1.085 360 L CA 1.586 56.322 54.840 -0.173 0.000 0.755 360 L CB -0.468 41.562 42.059 -0.048 0.000 0.904 360 L HN 0.143 nan 8.230 nan 0.000 0.435 361 E N -0.316 119.793 120.200 -0.151 0.000 2.106 361 E HA -0.174 4.177 4.350 0.002 0.000 0.192 361 E C 2.283 178.802 176.600 -0.135 0.000 0.984 361 E CA 0.976 57.314 56.400 -0.103 0.000 0.806 361 E CB -0.137 29.509 29.700 -0.090 0.000 0.750 361 E HN 0.467 nan 8.360 nan 0.000 0.458 362 L N 0.498 121.590 121.223 -0.218 0.000 2.109 362 L HA -0.144 4.197 4.340 0.002 0.000 0.207 362 L C 2.430 179.268 176.870 -0.054 0.000 1.086 362 L CA 0.624 55.402 54.840 -0.103 0.000 0.760 362 L CB -0.282 41.622 42.059 -0.258 0.000 0.910 362 L HN 0.148 nan 8.230 nan 0.000 0.437 363 L N -0.980 120.102 121.223 -0.234 0.000 2.141 363 L HA -0.162 4.179 4.340 0.002 0.000 0.209 363 L C 2.438 179.206 176.870 -0.169 0.000 1.094 363 L CA 0.651 55.258 54.840 -0.388 0.000 0.763 363 L CB -0.370 41.129 42.059 -0.933 0.000 0.908 363 L HN 0.074 nan 8.230 nan 0.000 0.437 364 V N -0.207 119.653 119.914 -0.089 0.000 2.323 364 V HA -0.182 3.939 4.120 0.002 0.000 0.244 364 V C 2.641 178.727 176.094 -0.014 0.000 1.041 364 V CA 1.713 64.019 62.300 0.011 0.000 1.025 364 V CB -0.630 31.202 31.823 0.014 0.000 0.656 364 V HN 0.447 nan 8.190 nan 0.000 0.451 365 A N -1.644 121.144 122.820 -0.054 0.000 1.968 365 A HA -0.111 4.210 4.320 0.002 0.000 0.217 365 A C 1.926 179.315 177.584 -0.325 0.000 1.169 365 A CA 1.524 53.450 52.037 -0.185 0.000 0.638 365 A CB -0.385 18.472 19.000 -0.237 0.000 0.812 365 A HN 0.618 nan 8.150 nan 0.000 0.446 366 Y N -2.261 118.015 120.300 -0.041 0.000 2.535 366 Y HA 0.433 4.984 4.550 0.001 0.000 0.264 366 Y C 2.158 178.060 175.900 0.003 0.000 1.087 366 Y CA 0.391 58.478 58.100 -0.022 0.000 1.285 366 Y CB 0.404 38.839 38.460 -0.043 0.000 1.200 366 Y HN 0.226 nan 8.280 nan 0.000 0.514 367 A N -0.381 122.530 122.820 0.151 0.000 2.465 367 A HA 0.528 4.849 4.320 0.002 0.000 0.255 367 A C 1.705 179.395 177.584 0.176 0.000 1.274 367 A CA 0.487 52.630 52.037 0.177 0.000 0.920 367 A CB -0.845 18.269 19.000 0.190 0.000 1.033 367 A HN 0.523 nan 8.150 nan 0.000 0.516 368 G N -0.960 107.907 108.800 0.112 0.000 2.153 368 G HA2 -0.294 3.667 3.960 0.002 0.000 0.252 368 G HA3 -0.294 3.667 3.960 0.002 0.000 0.252 368 G C 0.032 174.914 174.900 -0.029 0.000 0.994 368 G CA 0.322 45.466 45.100 0.074 0.000 0.698 368 G HN 0.400 nan 8.290 nan 0.000 0.521 369 F N 1.555 121.309 119.950 -0.326 0.000 2.382 369 F HA 0.515 5.043 4.527 0.002 0.000 0.331 369 F C 1.399 177.141 175.800 -0.097 0.000 1.121 369 F CA 0.116 57.916 58.000 -0.335 0.000 1.183 369 F CB 1.208 40.034 39.000 -0.290 0.000 1.207 369 F HN 0.263 nan 8.300 nan 0.000 0.555 370 S N 2.018 117.804 115.700 0.143 0.000 2.687 370 S HA 0.387 4.858 4.470 0.002 0.000 0.283 370 S C -2.182 172.498 174.600 0.133 0.000 1.170 370 S CA -1.347 56.916 58.200 0.106 0.000 1.008 370 S CB 1.810 65.054 63.200 0.073 0.000 1.026 370 S HN 0.301 nan 8.310 nan 0.000 0.541 371 P HA -0.081 nan 4.420 nan 0.000 0.216 371 P C 1.617 178.981 177.300 0.107 0.000 1.153 371 P CA 2.059 65.214 63.100 0.091 0.000 0.858 371 P CB -0.223 31.517 31.700 0.067 0.000 0.789 372 A N 0.030 122.906 122.820 0.093 0.000 1.883 372 A HA -0.265 4.056 4.320 0.002 0.000 0.217 372 A C 2.117 179.787 177.584 0.143 0.000 1.186 372 A CA 1.881 53.971 52.037 0.090 0.000 0.624 372 A CB -1.288 17.741 19.000 0.048 0.000 0.822 372 A HN 0.212 nan 8.150 nan 0.000 0.444 373 E N -0.340 119.963 120.200 0.172 0.000 2.150 373 E HA -0.069 4.282 4.350 0.002 0.000 0.193 373 E C 2.261 179.120 176.600 0.432 0.000 0.985 373 E CA 0.833 57.395 56.400 0.270 0.000 0.814 373 E CB -0.271 29.537 29.700 0.180 0.000 0.752 373 E HN 0.636 nan 8.360 nan 0.000 0.466 374 A N 1.144 124.181 122.820 0.360 0.000 1.898 374 A HA -0.118 4.203 4.320 0.002 0.000 0.216 374 A C 2.170 179.828 177.584 0.124 0.000 1.181 374 A CA 0.885 53.032 52.037 0.183 0.000 0.620 374 A CB -0.523 18.502 19.000 0.041 0.000 0.819 374 A HN 0.121 nan 8.150 nan 0.000 0.442 375 L N -1.499 119.807 121.223 0.139 0.000 2.141 375 L HA -0.184 4.158 4.340 0.002 0.000 0.209 375 L C 2.610 179.569 176.870 0.148 0.000 1.094 375 L CA 1.623 56.532 54.840 0.116 0.000 0.763 375 L CB -0.547 41.576 42.059 0.107 0.000 0.908 375 L HN 0.623 nan 8.230 nan 0.000 0.437 376 H N -0.001 119.121 119.070 0.087 0.000 2.389 376 H HA -0.068 4.489 4.556 0.002 0.000 0.299 376 H C 2.093 177.476 175.328 0.091 0.000 1.081 376 H CA 1.298 57.394 56.048 0.081 0.000 1.345 376 H CB 0.164 29.976 29.762 0.084 0.000 1.393 376 H HN 0.256 nan 8.280 nan 0.000 0.520 377 A N 0.503 123.381 122.820 0.096 0.000 1.930 377 A HA 0.053 4.374 4.320 0.002 0.000 0.217 377 A C 2.485 180.054 177.584 -0.025 0.000 1.175 377 A CA 1.348 53.405 52.037 0.034 0.000 0.627 377 A CB -1.063 18.029 19.000 0.154 0.000 0.815 377 A HN 0.557 nan 8.150 nan 0.000 0.443 378 A N -0.822 121.994 122.820 -0.007 0.000 2.119 378 A HA 0.142 4.463 4.320 0.002 0.000 0.217 378 A C 2.063 179.639 177.584 -0.013 0.000 1.153 378 A CA 2.105 54.132 52.037 -0.015 0.000 0.692 378 A CB -0.588 18.411 19.000 -0.002 0.000 0.799 378 A HN 0.664 nan 8.150 nan 0.000 0.458 379 T N -4.225 110.316 114.554 -0.022 0.000 3.518 379 T HA 0.475 4.826 4.350 0.002 0.000 0.211 379 T C 2.081 176.748 174.700 -0.054 0.000 0.940 379 T CA 0.955 63.044 62.100 -0.017 0.000 1.307 379 T CB -0.778 68.101 68.868 0.019 0.000 1.392 379 T HN 0.390 nan 8.240 nan 0.000 0.382 380 A N 1.220 123.982 122.820 -0.097 0.000 1.883 380 A HA 0.040 4.361 4.320 0.002 0.000 0.217 380 A C 2.573 180.049 177.584 -0.180 0.000 1.186 380 A CA 2.147 54.107 52.037 -0.128 0.000 0.624 380 A CB -1.419 17.513 19.000 -0.114 0.000 0.822 380 A HN 0.444 nan 8.150 nan 0.000 0.444 381 V N 0.531 120.253 119.914 -0.321 0.000 2.295 381 V HA -0.296 3.825 4.120 0.002 0.000 0.246 381 V C 2.228 178.290 176.094 -0.054 0.000 1.049 381 V CA 2.227 64.418 62.300 -0.181 0.000 1.024 381 V CB -1.218 30.503 31.823 -0.169 0.000 0.648 381 V HN 0.639 nan 8.190 nan 0.000 0.447 382 N N 0.035 118.706 118.700 -0.048 0.000 2.104 382 N HA -0.204 4.537 4.740 0.002 0.000 0.190 382 N C 1.939 177.452 175.510 0.004 0.000 1.024 382 N CA 1.235 54.280 53.050 -0.008 0.000 0.853 382 N CB -0.218 38.261 38.487 -0.014 0.000 1.008 382 N HN 0.503 nan 8.380 nan 0.000 0.424 383 A N 0.452 123.267 122.820 -0.007 0.000 1.877 383 A HA -0.132 4.189 4.320 0.002 0.000 0.216 383 A C 2.359 179.958 177.584 0.025 0.000 1.186 383 A CA 1.619 53.661 52.037 0.007 0.000 0.620 383 A CB -0.619 18.382 19.000 0.002 0.000 0.822 383 A HN 0.217 nan 8.150 nan 0.000 0.443 384 S N -0.205 115.512 115.700 0.028 0.000 2.368 384 S HA -0.091 4.380 4.470 0.002 0.000 0.224 384 S C 1.812 176.482 174.600 0.117 0.000 1.029 384 S CA 1.405 59.646 58.200 0.067 0.000 0.988 384 S CB -0.496 62.738 63.200 0.056 0.000 0.838 384 S HN 0.533 nan 8.310 nan 0.000 0.462 385 I N 1.433 122.072 120.570 0.114 0.000 2.208 385 I HA -0.168 4.003 4.170 0.002 0.000 0.245 385 I C 1.627 177.781 176.117 0.062 0.000 1.097 385 I CA 1.205 62.581 61.300 0.127 0.000 1.363 385 I CB -0.323 37.741 38.000 0.106 0.000 1.051 385 I HN 0.230 nan 8.210 nan 0.000 0.413 386 L N 0.493 121.742 121.223 0.043 0.000 2.599 386 L HA 0.141 4.482 4.340 0.002 0.000 0.230 386 L C 1.442 178.328 176.870 0.026 0.000 1.141 386 L CA 0.485 55.340 54.840 0.025 0.000 0.877 386 L CB -0.603 41.467 42.059 0.018 0.000 1.009 386 L HN 0.525 nan 8.230 nan 0.000 0.447 387 G N 0.844 109.666 108.800 0.037 0.000 2.176 387 G HA2 -0.265 3.696 3.960 0.002 0.000 0.252 387 G HA3 -0.265 3.696 3.960 0.002 0.000 0.252 387 G C 0.579 175.496 174.900 0.029 0.000 1.024 387 G CA 0.410 45.531 45.100 0.035 0.000 0.755 387 G HN 0.366 nan 8.290 nan 0.000 0.507 388 V N -2.099 117.831 119.914 0.028 0.000 3.159 388 V HA 0.310 4.431 4.120 0.002 0.000 0.333 388 V C 1.645 177.752 176.094 0.021 0.000 1.424 388 V CA 0.859 63.172 62.300 0.023 0.000 1.125 388 V CB 0.395 32.229 31.823 0.019 0.000 1.075 388 V HN 0.344 nan 8.190 nan 0.000 0.482 389 D N 2.195 122.610 120.400 0.025 0.000 2.263 389 D HA -0.142 4.499 4.640 0.002 0.000 0.208 389 D C 1.769 178.082 176.300 0.020 0.000 0.971 389 D CA 1.520 55.534 54.000 0.022 0.000 0.867 389 D CB 0.257 41.073 40.800 0.026 0.000 0.929 389 D HN 0.582 nan 8.370 nan 0.000 0.492 390 A N 1.268 124.101 122.820 0.020 0.000 2.014 390 A HA -0.153 4.168 4.320 0.002 0.000 0.218 390 A C 2.084 179.676 177.584 0.014 0.000 1.163 390 A CA 1.346 53.394 52.037 0.017 0.000 0.652 390 A CB -0.394 18.616 19.000 0.017 0.000 0.808 390 A HN 0.519 nan 8.150 nan 0.000 0.449 391 E N -2.610 117.599 120.200 0.014 0.000 2.465 391 E HA 0.194 4.545 4.350 0.002 0.000 0.209 391 E C 0.541 177.148 176.600 0.012 0.000 0.951 391 E CA 0.668 57.075 56.400 0.012 0.000 0.997 391 E CB 0.230 29.938 29.700 0.013 0.000 1.025 391 E HN 0.232 nan 8.360 nan 0.000 0.500 392 T N -2.098 112.464 114.554 0.014 0.000 2.671 392 T HA 0.501 4.852 4.350 0.002 0.000 0.300 392 T C 0.085 174.794 174.700 0.014 0.000 1.238 392 T CA 0.327 62.435 62.100 0.014 0.000 1.020 392 T CB 1.401 70.277 68.868 0.014 0.000 1.503 392 T HN 0.381 nan 8.240 nan 0.000 0.497 393 G N 0.811 109.619 108.800 0.015 0.000 2.195 393 G HA2 -0.044 3.917 3.960 0.002 0.000 0.224 393 G HA3 -0.044 3.917 3.960 0.002 0.000 0.224 393 G C 0.086 174.999 174.900 0.023 0.000 0.990 393 G CA 0.742 45.850 45.100 0.013 0.000 0.639 393 G HN 1.924 nan 8.290 nan 0.000 0.514 394 S N -1.019 114.696 115.700 0.026 0.000 2.547 394 S HA 0.666 5.137 4.470 0.002 0.000 0.270 394 S C -0.591 174.025 174.600 0.025 0.000 1.150 394 S CA -0.898 57.322 58.200 0.033 0.000 0.850 394 S CB 1.471 64.694 63.200 0.040 0.000 1.118 394 S HN 0.774 nan 8.310 nan 0.000 0.461 395 L N 1.826 123.064 121.223 0.026 0.000 2.422 395 L HA 0.463 4.804 4.340 0.002 0.000 0.256 395 L C 0.068 176.945 176.870 0.013 0.000 1.202 395 L CA 0.108 54.959 54.840 0.018 0.000 1.119 395 L CB -0.549 41.523 42.059 0.022 0.000 1.383 395 L HN 0.689 nan 8.230 nan 0.000 0.411 396 E N 0.776 120.981 120.200 0.009 0.000 2.288 396 E HA 0.371 4.722 4.350 0.002 0.000 0.268 396 E C -0.740 175.858 176.600 -0.003 0.000 0.885 396 E CA -1.011 55.392 56.400 0.005 0.000 0.767 396 E CB 3.191 32.897 29.700 0.010 0.000 1.220 396 E HN 0.008 nan 8.360 nan 0.000 0.427 397 V N 2.136 122.047 119.914 -0.006 0.000 2.644 397 V HA 0.096 4.217 4.120 0.002 0.000 0.305 397 V C 1.387 177.476 176.094 -0.009 0.000 1.053 397 V CA 2.064 64.356 62.300 -0.012 0.000 1.186 397 V CB 0.241 32.058 31.823 -0.011 0.000 0.895 397 V HN 1.120 nan 8.190 nan 0.000 0.490 398 G N 3.964 112.755 108.800 -0.014 0.000 2.254 398 G HA2 -0.200 3.761 3.960 0.002 0.000 0.225 398 G HA3 -0.200 3.761 3.960 0.002 0.000 0.225 398 G C 0.319 175.213 174.900 -0.009 0.000 1.003 398 G CA 0.097 45.190 45.100 -0.011 0.000 0.622 398 G HN 0.592 nan 8.290 nan 0.000 0.507 399 K N 0.977 121.372 120.400 -0.008 0.000 2.090 399 K HA 0.549 4.870 4.320 0.002 0.000 0.250 399 K C 0.600 177.194 176.600 -0.010 0.000 1.004 399 K CA 0.084 56.369 56.287 -0.004 0.000 0.919 399 K CB 1.199 33.700 32.500 0.003 0.000 1.045 399 K HN 0.158 nan 8.250 nan 0.000 0.471 400 S N 0.577 116.274 115.700 -0.004 0.000 2.552 400 S HA 0.044 4.515 4.470 0.002 0.000 0.289 400 S C 0.035 174.632 174.600 -0.004 0.000 1.304 400 S CA -0.578 57.619 58.200 -0.005 0.000 1.063 400 S CB 0.246 63.450 63.200 0.008 0.000 0.848 400 S HN 0.600 nan 8.310 nan 0.000 0.499 401 A N 4.741 127.553 122.820 -0.013 0.000 3.026 401 A HA 0.215 4.536 4.320 0.002 0.000 0.272 401 A C -0.240 177.364 177.584 0.033 0.000 1.782 401 A CA -0.387 51.651 52.037 0.002 0.000 1.451 401 A CB -0.392 18.597 19.000 -0.019 0.000 1.081 401 A HN 0.759 nan 8.150 nan 0.000 0.611 402 D N 2.146 122.561 120.400 0.026 0.000 2.456 402 D HA 0.408 5.049 4.640 0.002 0.000 0.219 402 D C -0.322 175.996 176.300 0.028 0.000 1.126 402 D CA 0.369 54.385 54.000 0.026 0.000 0.890 402 D CB 0.970 41.782 40.800 0.020 0.000 1.025 402 D HN 0.427 nan 8.370 nan 0.000 0.511 403 L N 1.775 123.018 121.223 0.034 0.000 2.346 403 L HA 0.532 4.873 4.340 0.002 0.000 0.274 403 L C -0.519 176.360 176.870 0.015 0.000 1.007 403 L CA -1.241 53.619 54.840 0.034 0.000 0.818 403 L CB 2.042 44.139 42.059 0.063 0.000 1.284 403 L HN 0.050 nan 8.230 nan 0.000 0.424 404 L N 3.602 124.834 121.223 0.017 0.000 2.342 404 L HA 0.545 4.886 4.340 0.002 0.000 0.276 404 L C -0.745 176.131 176.870 0.011 0.000 0.997 404 L CA -0.303 54.542 54.840 0.008 0.000 0.838 404 L CB 1.736 43.803 42.059 0.014 0.000 1.224 404 L HN 0.286 nan 8.230 nan 0.000 0.416 405 V N 6.479 126.395 119.914 0.003 0.000 2.407 405 V HA 0.483 4.604 4.120 0.002 0.000 0.278 405 V C 0.251 176.349 176.094 0.005 0.000 1.037 405 V CA -0.433 61.871 62.300 0.007 0.000 0.900 405 V CB 1.196 33.020 31.823 0.003 0.000 0.983 405 V HN 0.650 nan 8.190 nan 0.000 0.459 406 L N 3.568 124.796 121.223 0.009 0.000 2.319 406 L HA 0.553 4.894 4.340 0.002 0.000 0.267 406 L C 0.787 177.660 176.870 0.005 0.000 1.011 406 L CA -0.581 54.261 54.840 0.005 0.000 0.818 406 L CB 1.649 43.711 42.059 0.005 0.000 1.316 406 L HN 0.503 nan 8.230 nan 0.000 0.432 407 N N -0.125 118.574 118.700 -0.001 0.000 2.353 407 N HA 0.259 5.000 4.740 0.002 0.000 0.185 407 N C -0.147 175.360 175.510 -0.005 0.000 1.098 407 N CA 0.118 53.166 53.050 -0.004 0.000 0.872 407 N CB 0.637 39.116 38.487 -0.013 0.000 0.970 407 N HN 0.658 nan 8.380 nan 0.000 0.467 408 A N 0.005 122.823 122.820 -0.004 0.000 2.593 408 A HA 0.401 4.722 4.320 0.002 0.000 0.290 408 A C -1.490 176.097 177.584 0.005 0.000 1.126 408 A CA -0.727 51.309 52.037 -0.002 0.000 0.695 408 A CB 0.879 19.873 19.000 -0.010 0.000 1.290 408 A HN 0.032 nan 8.150 nan 0.000 0.414 409 N N 1.313 120.019 118.700 0.009 0.000 2.411 409 N HA 0.265 5.007 4.740 0.002 0.000 0.259 409 N C -1.634 173.887 175.510 0.019 0.000 1.103 409 N CA -1.936 51.124 53.050 0.016 0.000 0.954 409 N CB 1.252 39.749 38.487 0.018 0.000 1.085 409 N HN 0.310 nan 8.380 nan 0.000 0.485 410 P HA -0.087 nan 4.420 nan 0.000 0.226 410 P C 1.357 178.683 177.300 0.043 0.000 1.153 410 P CA 0.716 63.837 63.100 0.035 0.000 0.777 410 P CB 0.526 32.252 31.700 0.043 0.000 0.794 411 L N -0.233 121.013 121.223 0.039 0.000 2.217 411 L HA -0.069 4.272 4.340 0.002 0.000 0.211 411 L C 1.952 178.843 176.870 0.035 0.000 1.107 411 L CA 1.249 56.113 54.840 0.040 0.000 0.783 411 L CB -0.575 41.505 42.059 0.035 0.000 0.919 411 L HN -0.081 nan 8.230 nan 0.000 0.442 412 D N -1.217 119.200 120.400 0.029 0.000 2.301 412 D HA 0.003 4.644 4.640 0.002 0.000 0.206 412 D C 0.312 176.628 176.300 0.027 0.000 0.979 412 D CA 0.799 54.813 54.000 0.024 0.000 0.874 412 D CB 0.496 41.306 40.800 0.018 0.000 0.968 412 D HN 0.121 nan 8.370 nan 0.000 0.510 413 D N -0.136 120.282 120.400 0.030 0.000 2.419 413 D HA 0.077 4.718 4.640 0.002 0.000 0.219 413 D C 0.850 177.175 176.300 0.042 0.000 1.349 413 D CA -0.279 53.742 54.000 0.034 0.000 0.964 413 D CB 0.949 41.760 40.800 0.018 0.000 1.463 413 D HN -0.152 nan 8.370 nan 0.000 0.573 414 L N 2.628 123.897 121.223 0.077 0.000 2.353 414 L HA -0.014 4.327 4.340 0.002 0.000 0.220 414 L C 2.386 179.315 176.870 0.098 0.000 1.133 414 L CA 0.678 55.587 54.840 0.116 0.000 0.798 414 L CB -0.084 42.077 42.059 0.170 0.000 0.922 414 L HN 0.287 nan 8.230 nan 0.000 0.445 415 R N 0.430 120.939 120.500 0.014 0.000 2.328 415 R HA -0.098 4.243 4.340 0.002 0.000 0.207 415 R C 2.163 178.305 176.300 -0.263 0.000 1.056 415 R CA 0.787 56.731 56.100 -0.260 0.000 1.016 415 R CB -0.050 30.137 30.300 -0.188 0.000 0.872 415 R HN 0.339 nan 8.270 nan 0.000 0.471 416 A N 0.571 123.327 122.820 -0.107 0.000 2.070 416 A HA -0.101 4.220 4.320 0.002 0.000 0.220 416 A C 1.914 179.439 177.584 -0.098 0.000 1.159 416 A CA 0.881 52.873 52.037 -0.075 0.000 0.656 416 A CB -0.264 18.721 19.000 -0.025 0.000 0.800 416 A HN 0.346 nan 8.150 nan 0.000 0.453 417 L N -1.115 120.037 121.223 -0.118 0.000 2.217 417 L HA -0.114 4.227 4.340 0.002 0.000 0.211 417 L C 2.434 179.151 176.870 -0.256 0.000 1.107 417 L CA 1.266 56.053 54.840 -0.089 0.000 0.783 417 L CB -0.410 41.693 42.059 0.073 0.000 0.919 417 L HN 0.548 nan 8.230 nan 0.000 0.442 418 E N 0.326 120.148 120.200 -0.630 0.000 2.085 418 E HA -0.207 4.144 4.350 0.002 0.000 0.194 418 E C -0.036 176.132 176.600 -0.720 0.000 0.994 418 E CA 1.212 57.034 56.400 -0.963 0.000 0.801 418 E CB 0.145 29.051 29.700 -1.324 0.000 0.743 418 E HN 0.551 nan 8.360 nan 0.000 0.453 419 H N 0.159 119.080 119.070 -0.250 0.000 2.645 419 H HA 0.323 4.880 4.556 0.001 0.000 0.257 419 H C -2.383 172.882 175.328 -0.105 0.000 1.269 419 H CA -2.118 53.836 56.048 -0.157 0.000 1.409 419 H CB 1.048 30.722 29.762 -0.147 0.000 1.434 419 H HN 0.120 nan 8.280 nan 0.000 0.505 420 P HA 0.050 nan 4.420 nan 0.000 0.269 420 P C 0.421 177.726 177.300 0.008 0.000 1.215 420 P CA -0.068 63.027 63.100 -0.008 0.000 0.780 420 P CB 1.207 32.896 31.700 -0.018 0.000 0.898 421 A N 2.093 124.916 122.820 0.006 0.000 1.943 421 A HA 0.223 4.544 4.320 0.002 0.000 0.213 421 A C 0.429 178.022 177.584 0.014 0.000 1.181 421 A CA 1.244 53.287 52.037 0.011 0.000 0.653 421 A CB -0.356 18.649 19.000 0.009 0.000 0.833 421 A HN 0.500 nan 8.150 nan 0.000 0.451 422 L N -1.586 119.636 121.223 -0.002 0.000 2.591 422 L HA 0.543 4.885 4.340 0.002 0.000 0.257 422 L C -1.791 175.047 176.870 -0.053 0.000 0.935 422 L CA -0.430 54.395 54.840 -0.024 0.000 0.873 422 L CB 2.033 44.079 42.059 -0.022 0.000 1.397 422 L HN -0.067 nan 8.230 nan 0.000 0.414 423 V N 5.070 124.930 119.914 -0.090 0.000 2.604 423 V HA 0.619 4.740 4.120 0.002 0.000 0.305 423 V C -0.319 175.690 176.094 -0.142 0.000 1.043 423 V CA -0.410 61.839 62.300 -0.085 0.000 0.888 423 V CB 1.800 33.585 31.823 -0.065 0.000 0.995 423 V HN 0.611 nan 8.190 nan 0.000 0.429 424 I N 3.480 123.993 120.570 -0.095 0.000 2.436 424 I HA 0.728 4.899 4.170 0.002 0.000 0.289 424 I C 0.034 176.137 176.117 -0.024 0.000 1.010 424 I CA -0.660 60.582 61.300 -0.097 0.000 1.098 424 I CB 1.988 39.963 38.000 -0.042 0.000 1.266 424 I HN 0.685 nan 8.210 nan 0.000 0.434 425 A N 5.127 127.943 122.820 -0.006 0.000 2.273 425 A HA 0.731 5.053 4.320 0.002 0.000 0.315 425 A C 0.740 178.380 177.584 0.092 0.000 1.256 425 A CA -0.045 52.014 52.037 0.035 0.000 0.851 425 A CB 0.933 19.946 19.000 0.022 0.000 1.172 425 A HN 1.371 nan 8.150 nan 0.000 0.508 426 A N 1.854 124.711 122.820 0.062 0.000 2.704 426 A HA 0.190 4.511 4.320 0.002 0.000 0.299 426 A C 1.960 179.525 177.584 -0.031 0.000 1.507 426 A CA 1.776 53.842 52.037 0.048 0.000 0.776 426 A CB -1.622 17.439 19.000 0.102 0.000 1.027 426 A HN 3.074 nan 8.150 nan 0.000 0.475 427 G N -2.088 106.708 108.800 -0.007 0.000 2.205 427 G HA2 -0.275 3.686 3.960 0.002 0.000 0.261 427 G HA3 -0.275 3.686 3.960 0.002 0.000 0.261 427 G C -0.016 174.842 174.900 -0.070 0.000 0.980 427 G CA 0.581 45.681 45.100 0.000 0.000 0.632 427 G HN 1.527 nan 8.290 nan 0.000 0.533 428 H N 1.485 120.552 119.070 -0.004 0.000 2.690 428 H HA 0.362 4.919 4.556 0.002 0.000 0.289 428 H C -2.416 172.745 175.328 -0.279 0.000 1.089 428 H CA -1.561 54.422 56.048 -0.108 0.000 1.299 428 H CB 1.267 30.976 29.762 -0.089 0.000 1.405 428 H HN 0.186 nan 8.280 nan 0.000 0.463 429 P HA -0.033 nan 4.420 nan 0.000 0.271 429 P C -0.151 176.608 177.300 -0.902 0.000 1.216 429 P CA -0.251 62.349 63.100 -0.834 0.000 0.776 429 P CB 0.966 31.775 31.700 -1.485 0.000 0.881 430 V N 4.152 123.686 119.914 -0.633 0.000 2.320 430 V HA 0.131 4.252 4.120 0.002 0.000 0.265 430 V C -0.072 175.853 176.094 -0.280 0.000 1.048 430 V CA -0.329 61.745 62.300 -0.377 0.000 0.865 430 V CB -0.306 31.409 31.823 -0.181 0.000 1.043 430 V HN 0.630 nan 8.190 nan 0.000 0.474 431 W N 6.168 127.456 121.300 -0.021 0.000 1.438 431 W HA 0.429 5.090 4.660 0.001 0.000 0.455 431 W C 0.761 177.266 176.519 -0.022 0.000 0.656 431 W CA -0.749 56.580 57.345 -0.027 0.000 2.049 431 W CB 0.083 29.528 29.460 -0.025 0.000 1.683 431 W HN 0.371 nan 8.180 nan 0.000 0.228 432 R N 0.929 121.533 120.500 0.172 0.000 2.698 432 R HA 0.210 4.551 4.340 0.002 0.000 0.275 432 R C -1.322 175.018 176.300 0.066 0.000 1.001 432 R CA -1.458 54.699 56.100 0.095 0.000 0.896 432 R CB 1.130 31.459 30.300 0.048 0.000 1.218 432 R HN 0.014 nan 8.270 nan 0.000 0.462 433 P HA -0.029 nan 4.420 nan 0.000 0.216 433 P C 0.357 177.659 177.300 0.004 0.000 1.150 433 P CA 1.066 64.179 63.100 0.022 0.000 0.837 433 P CB 0.547 32.251 31.700 0.008 0.000 0.786 434 G N -0.541 108.251 108.800 -0.014 0.000 2.369 434 G HA2 0.203 4.164 3.960 0.002 0.000 0.293 434 G HA3 0.203 4.164 3.960 0.002 0.000 0.293 434 G C -3.372 171.486 174.900 -0.070 0.000 1.301 434 G CA -0.740 44.336 45.100 -0.039 0.000 0.913 434 G HN -0.017 nan 8.290 nan 0.000 0.540 435 P HA 0.292 nan 4.420 nan 0.000 0.274 435 P C -0.761 176.391 177.300 -0.246 0.000 1.231 435 P CA -0.207 62.804 63.100 -0.148 0.000 0.790 435 P CB 1.340 32.964 31.700 -0.126 0.000 0.951 436 K N 2.940 123.208 120.400 -0.220 0.000 2.349 436 K HA 0.160 4.481 4.320 0.002 0.000 0.288 436 K C 0.060 176.321 176.600 -0.565 0.000 1.058 436 K CA -0.320 55.790 56.287 -0.295 0.000 0.953 436 K CB 0.375 32.758 32.500 -0.195 0.000 0.997 436 K HN 0.368 nan 8.250 nan 0.000 0.477 437 R N 2.829 122.972 120.500 -0.595 0.000 2.643 437 R HA 0.346 4.687 4.340 0.002 0.000 0.272 437 R C -0.830 175.178 176.300 -0.487 0.000 0.995 437 R CA -0.698 54.981 56.100 -0.702 0.000 1.032 437 R CB 0.811 30.782 30.300 -0.549 0.000 1.126 437 R HN 0.383 nan 8.270 nan 0.000 0.505 438 F N 1.005 121.056 119.950 0.169 0.000 2.311 438 F HA 0.312 4.839 4.527 0.001 0.000 0.371 438 F C 1.102 176.990 175.800 0.146 0.000 1.083 438 F CA -0.683 57.413 58.000 0.160 0.000 1.113 438 F CB 1.192 40.304 39.000 0.188 0.000 1.349 438 F HN 0.733 nan 8.300 nan 0.000 0.470 439 A N 2.272 125.227 122.820 0.224 0.000 1.927 439 A HA -0.276 4.045 4.320 0.002 0.000 0.220 439 A C 2.263 179.955 177.584 0.180 0.000 1.185 439 A CA 2.394 54.532 52.037 0.168 0.000 0.639 439 A CB -0.613 18.455 19.000 0.112 0.000 0.820 439 A HN 0.730 nan 8.150 nan 0.000 0.451 440 D N 0.284 120.795 120.400 0.186 0.000 2.097 440 D HA -0.186 4.455 4.640 0.002 0.000 0.195 440 D C 1.899 178.300 176.300 0.167 0.000 0.989 440 D CA 1.733 55.821 54.000 0.148 0.000 0.827 440 D CB -0.724 40.147 40.800 0.119 0.000 0.966 440 D HN 0.542 nan 8.370 nan 0.000 0.456 441 I N 1.132 121.829 120.570 0.212 0.000 2.252 441 I HA -0.211 3.960 4.170 0.002 0.000 0.245 441 I C 1.980 178.243 176.117 0.245 0.000 1.102 441 I CA 1.313 62.749 61.300 0.228 0.000 1.385 441 I CB -0.305 37.827 38.000 0.221 0.000 1.064 441 I HN -0.146 nan 8.210 nan 0.000 0.414 442 D N 1.294 121.865 120.400 0.285 0.000 2.144 442 D HA -0.146 4.495 4.640 0.002 0.000 0.199 442 D C 2.265 178.693 176.300 0.213 0.000 0.984 442 D CA 1.553 55.724 54.000 0.285 0.000 0.834 442 D CB -0.185 40.795 40.800 0.300 0.000 0.955 442 D HN 0.349 nan 8.370 nan 0.000 0.465 443 A N 0.645 123.566 122.820 0.170 0.000 1.902 443 A HA -0.111 4.210 4.320 0.002 0.000 0.217 443 A C 2.389 180.030 177.584 0.094 0.000 1.181 443 A CA 0.863 52.974 52.037 0.124 0.000 0.623 443 A CB -0.772 18.289 19.000 0.102 0.000 0.818 443 A HN 0.196 nan 8.150 nan 0.000 0.443 444 L N -0.681 120.595 121.223 0.088 0.000 2.046 444 L HA -0.182 4.159 4.340 0.002 0.000 0.208 444 L C 2.580 179.431 176.870 -0.031 0.000 1.077 444 L CA 1.119 55.975 54.840 0.027 0.000 0.747 444 L CB -0.501 41.586 42.059 0.046 0.000 0.896 444 L HN 0.381 nan 8.230 nan 0.000 0.432 445 L N -0.877 120.360 121.223 0.025 0.000 2.056 445 L HA -0.198 4.143 4.340 0.002 0.000 0.207 445 L C 2.281 179.189 176.870 0.063 0.000 1.078 445 L CA 0.951 55.770 54.840 -0.036 0.000 0.749 445 L CB -0.617 41.535 42.059 0.155 0.000 0.901 445 L HN 0.278 nan 8.230 nan 0.000 0.433 446 D N 0.022 120.521 120.400 0.166 0.000 2.104 446 D HA -0.248 4.393 4.640 0.002 0.000 0.194 446 D C 2.016 178.391 176.300 0.124 0.000 0.994 446 D CA 1.472 55.594 54.000 0.203 0.000 0.830 446 D CB 0.060 40.973 40.800 0.189 0.000 0.959 446 D HN 0.402 nan 8.370 nan 0.000 0.452 447 E N 0.516 120.750 120.200 0.056 0.000 2.047 447 E HA -0.146 4.205 4.350 0.002 0.000 0.191 447 E C 2.035 178.620 176.600 -0.025 0.000 0.987 447 E CA 1.001 57.413 56.400 0.021 0.000 0.799 447 E CB 0.010 29.711 29.700 0.002 0.000 0.752 447 E HN 0.135 nan 8.360 nan 0.000 0.449 448 A N 0.309 123.055 122.820 -0.122 0.000 1.883 448 A HA -0.188 4.133 4.320 0.002 0.000 0.217 448 A C 1.746 179.216 177.584 -0.190 0.000 1.186 448 A CA 1.513 53.404 52.037 -0.244 0.000 0.624 448 A CB -0.858 17.856 19.000 -0.477 0.000 0.822 448 A HN 0.445 nan 8.150 nan 0.000 0.444 449 Y N -0.241 120.070 120.300 0.019 0.000 2.546 449 Y HA 0.432 4.983 4.550 0.003 0.000 0.287 449 Y C 1.728 177.659 175.900 0.051 0.000 1.158 449 Y CA -0.505 57.620 58.100 0.043 0.000 1.307 449 Y CB -0.893 37.584 38.460 0.030 0.000 1.036 449 Y HN 0.359 nan 8.280 nan 0.000 0.532 450 A N 0.000 122.916 122.820 0.160 0.000 2.254 450 A HA 0.000 4.321 4.320 0.002 0.000 0.244 450 A CA 0.000 52.104 52.037 0.112 0.000 0.836 450 A CB 0.000 19.049 19.000 0.081 0.000 0.831 450 A HN 0.000 nan 8.150 nan 0.000 0.486