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 1l9t_1_A DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLVGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.599 177.584 0.025 0.000 1.274 4 A CA 0.000 52.059 52.037 0.037 0.000 0.836 4 A CB 0.000 19.025 19.000 0.041 0.000 0.831 5 T N -0.616 113.946 114.554 0.012 0.000 2.785 5 T HA 0.402 4.754 4.350 0.003 0.000 0.341 5 T C 1.506 176.202 174.700 -0.007 0.000 1.093 5 T CA 0.744 62.845 62.100 0.002 0.000 1.103 5 T CB 0.503 69.370 68.868 -0.002 0.000 1.011 5 T HN 2.164 nan 8.240 nan 0.000 0.549 6 A N 2.061 124.873 122.820 -0.013 0.000 1.933 6 A HA 0.174 4.496 4.320 0.003 0.000 0.218 6 A C 2.735 180.296 177.584 -0.038 0.000 1.175 6 A CA 1.906 53.927 52.037 -0.026 0.000 0.628 6 A CB -1.514 17.473 19.000 -0.022 0.000 0.814 6 A HN 1.340 nan 8.150 nan 0.000 0.444 7 A N -0.225 122.577 122.820 -0.029 0.000 1.930 7 A HA -0.148 4.174 4.320 0.003 0.000 0.217 7 A C 1.896 179.458 177.584 -0.037 0.000 1.175 7 A CA 1.602 53.620 52.037 -0.032 0.000 0.627 7 A CB -0.493 18.494 19.000 -0.022 0.000 0.815 7 A HN 0.637 nan 8.150 nan 0.000 0.443 8 E N -0.235 119.948 120.200 -0.029 0.000 2.077 8 E HA -0.156 4.196 4.350 0.003 0.000 0.193 8 E C 1.850 178.421 176.600 -0.048 0.000 0.989 8 E CA 1.317 57.702 56.400 -0.025 0.000 0.800 8 E CB -0.292 29.405 29.700 -0.005 0.000 0.746 8 E HN 0.709 nan 8.360 nan 0.000 0.452 9 I N 0.999 121.525 120.570 -0.074 0.000 2.252 9 I HA -0.231 3.941 4.170 0.003 0.000 0.245 9 I C 2.506 178.513 176.117 -0.182 0.000 1.102 9 I CA 0.872 62.072 61.300 -0.167 0.000 1.385 9 I CB -0.282 37.590 38.000 -0.214 0.000 1.064 9 I HN 0.076 nan 8.210 nan 0.000 0.414 10 A N 0.640 123.385 122.820 -0.126 0.000 2.019 10 A HA -0.056 4.266 4.320 0.003 0.000 0.219 10 A C 2.395 179.926 177.584 -0.089 0.000 1.164 10 A CA 1.652 53.624 52.037 -0.109 0.000 0.644 10 A CB -0.575 18.379 19.000 -0.077 0.000 0.805 10 A HN 0.437 nan 8.150 nan 0.000 0.449 11 A N -0.727 122.049 122.820 -0.073 0.000 2.169 11 A HA 0.394 4.716 4.320 0.003 0.000 0.212 11 A C 0.925 178.476 177.584 -0.055 0.000 1.153 11 A CA -0.206 51.798 52.037 -0.055 0.000 0.756 11 A CB -0.360 18.616 19.000 -0.039 0.000 0.813 11 A HN 0.435 nan 8.150 nan 0.000 0.471 12 L N 0.970 122.151 121.223 -0.070 0.000 2.485 12 L HA 0.152 4.494 4.340 0.003 0.000 0.275 12 L C -2.149 174.686 176.870 -0.057 0.000 1.207 12 L CA -1.618 53.189 54.840 -0.054 0.000 0.855 12 L CB 0.085 42.109 42.059 -0.059 0.000 1.114 12 L HN 0.088 nan 8.230 nan 0.000 0.485 13 P HA 0.192 nan 4.420 nan 0.000 0.269 13 P C -0.993 176.273 177.300 -0.056 0.000 1.215 13 P CA -0.326 62.747 63.100 -0.045 0.000 0.780 13 P CB 0.605 32.283 31.700 -0.035 0.000 0.898 14 R N 1.433 121.894 120.500 -0.064 0.000 2.445 14 R HA 0.481 4.823 4.340 0.003 0.000 0.308 14 R C -0.499 175.749 176.300 -0.086 0.000 0.961 14 R CA -0.483 55.570 56.100 -0.080 0.000 0.862 14 R CB 1.246 31.497 30.300 -0.082 0.000 1.144 14 R HN 0.421 nan 8.270 nan 0.000 0.447 15 Q N 2.442 122.175 119.800 -0.112 0.000 2.292 15 Q HA 0.346 4.688 4.340 0.003 0.000 0.270 15 Q C -1.142 174.735 176.000 -0.205 0.000 1.024 15 Q CA -0.733 54.993 55.803 -0.130 0.000 0.768 15 Q CB 1.399 30.072 28.738 -0.109 0.000 1.250 15 Q HN 0.391 nan 8.270 nan 0.000 0.447 16 K N 2.132 122.422 120.400 -0.184 0.000 2.234 16 K HA 0.459 4.781 4.320 0.003 0.000 0.282 16 K C -0.958 175.485 176.600 -0.263 0.000 1.039 16 K CA -0.424 55.725 56.287 -0.230 0.000 0.928 16 K CB 1.612 34.028 32.500 -0.141 0.000 1.039 16 K HN 0.324 nan 8.250 nan 0.000 0.470 17 V N 2.904 122.570 119.914 -0.414 0.000 2.628 17 V HA 0.191 4.313 4.120 0.003 0.000 0.306 17 V C -0.341 175.631 176.094 -0.203 0.000 1.045 17 V CA -0.943 61.136 62.300 -0.368 0.000 0.905 17 V CB 1.805 33.240 31.823 -0.647 0.000 0.997 17 V HN 0.725 nan 8.190 nan 0.000 0.436 18 E N 3.706 123.855 120.200 -0.086 0.000 2.200 18 E HA 0.482 4.834 4.350 0.003 0.000 0.283 18 E C -0.893 175.751 176.600 0.074 0.000 1.015 18 E CA -0.389 56.017 56.400 0.011 0.000 0.819 18 E CB 1.565 31.281 29.700 0.027 0.000 1.081 18 E HN 0.452 nan 8.360 nan 0.000 0.397 19 L N 2.605 123.909 121.223 0.134 0.000 2.456 19 L HA 0.393 4.734 4.340 0.003 0.000 0.257 19 L C 0.050 177.039 176.870 0.198 0.000 1.162 19 L CA -0.682 54.280 54.840 0.203 0.000 0.808 19 L CB 0.817 42.997 42.059 0.203 0.000 1.136 19 L HN 0.352 nan 8.230 nan 0.000 0.466 20 V N -2.621 117.439 119.914 0.244 0.000 2.914 20 V HA 0.528 4.650 4.120 0.003 0.000 0.314 20 V C -0.904 175.331 176.094 0.235 0.000 1.084 20 V CA -1.082 61.347 62.300 0.215 0.000 0.963 20 V CB 1.963 33.921 31.823 0.226 0.000 1.025 20 V HN 0.540 nan 8.190 nan 0.000 0.432 21 D N 2.886 123.417 120.400 0.220 0.000 2.341 21 D HA 0.408 5.050 4.640 0.003 0.000 0.245 21 D C -2.519 173.944 176.300 0.271 0.000 1.106 21 D CA -1.154 52.978 54.000 0.220 0.000 0.905 21 D CB 1.104 42.010 40.800 0.178 0.000 1.202 21 D HN 0.483 nan 8.370 nan 0.000 0.426 22 P HA 0.071 nan 4.420 nan 0.000 0.269 22 P C -1.793 175.518 177.300 0.019 0.000 1.215 22 P CA -0.859 62.299 63.100 0.096 0.000 0.780 22 P CB 0.193 31.878 31.700 -0.025 0.000 0.898 23 P HA 0.025 nan 4.420 nan 0.000 0.249 23 P C -0.252 176.929 177.300 -0.198 0.000 1.229 23 P CA 0.435 63.370 63.100 -0.275 0.000 0.788 23 P CB 0.080 31.510 31.700 -0.450 0.000 1.072 24 F N 0.047 120.096 119.950 0.165 0.000 2.403 24 F HA 0.263 4.792 4.527 0.003 0.000 0.320 24 F C 1.106 176.980 175.800 0.124 0.000 1.176 24 F CA -0.524 57.558 58.000 0.136 0.000 1.206 24 F CB 0.427 39.495 39.000 0.113 0.000 1.235 24 F HN -0.362 nan 8.300 nan 0.000 0.565 25 V N 0.452 120.527 119.914 0.268 0.000 2.656 25 V HA 0.211 4.333 4.120 0.003 0.000 0.307 25 V C -0.058 176.149 176.094 0.188 0.000 1.051 25 V CA -1.109 61.284 62.300 0.155 0.000 0.893 25 V CB 1.518 33.366 31.823 0.042 0.000 0.999 25 V HN 0.815 nan 8.190 nan 0.000 0.426 26 H N 2.778 121.984 119.070 0.226 0.000 2.822 26 H HA 0.467 5.025 4.556 0.003 0.000 0.373 26 H C 0.223 175.735 175.328 0.306 0.000 1.223 26 H CA 0.024 56.210 56.048 0.230 0.000 1.436 26 H CB 0.907 30.806 29.762 0.230 0.000 1.439 26 H HN 0.793 nan 8.280 nan 0.000 0.618 27 A N 3.061 126.125 122.820 0.406 0.000 2.511 27 A HA 0.208 4.530 4.320 0.003 0.000 0.242 27 A C 0.111 177.944 177.584 0.416 0.000 1.069 27 A CA 0.351 52.556 52.037 0.280 0.000 0.763 27 A CB -0.304 18.798 19.000 0.170 0.000 1.001 27 A HN 1.046 nan 8.150 nan 0.000 0.498 28 H N -0.587 118.567 119.070 0.140 0.000 2.932 28 H HA 0.666 5.224 4.556 0.003 0.000 0.307 28 H C -1.090 174.304 175.328 0.110 0.000 1.391 28 H CA -0.295 55.844 56.048 0.152 0.000 1.130 28 H CB 0.669 30.496 29.762 0.109 0.000 1.836 28 H HN 0.818 nan 8.280 nan 0.000 0.522 29 S N -0.030 115.785 115.700 0.191 0.000 2.503 29 S HA 0.245 4.717 4.470 0.003 0.000 0.301 29 S C 0.603 175.336 174.600 0.221 0.000 1.087 29 S CA -0.778 57.461 58.200 0.065 0.000 1.042 29 S CB 2.965 66.189 63.200 0.039 0.000 1.043 29 S HN 0.718 nan 8.310 nan 0.000 0.489 30 Q N 0.732 120.559 119.800 0.046 0.000 2.049 30 Q HA 0.069 4.411 4.340 0.003 0.000 0.198 30 Q C 0.135 176.249 176.000 0.190 0.000 0.971 30 Q CA 1.002 56.851 55.803 0.077 0.000 0.833 30 Q CB -0.073 28.525 28.738 -0.234 0.000 0.896 30 Q HN 0.644 nan 8.270 nan 0.000 0.434 31 V N 1.556 121.486 119.914 0.026 0.000 2.546 31 V HA 0.279 4.401 4.120 0.003 0.000 0.284 31 V C 0.055 176.031 176.094 -0.196 0.000 1.050 31 V CA -0.647 61.630 62.300 -0.038 0.000 0.981 31 V CB 1.047 32.831 31.823 -0.065 0.000 0.990 31 V HN 0.279 nan 8.190 nan 0.000 0.474 32 A N 4.511 127.059 122.820 -0.455 0.000 2.531 32 A HA 0.221 4.543 4.320 0.003 0.000 0.236 32 A C 0.300 177.705 177.584 -0.298 0.000 1.062 32 A CA 0.009 51.617 52.037 -0.715 0.000 0.760 32 A CB -0.059 18.598 19.000 -0.572 0.000 0.995 32 A HN 0.880 nan 8.150 nan 0.000 0.501 33 E N 1.132 121.198 120.200 -0.223 0.000 2.073 33 E HA 0.494 4.845 4.350 0.003 0.000 0.269 33 E C 0.520 177.069 176.600 -0.085 0.000 0.917 33 E CA 0.398 56.732 56.400 -0.110 0.000 0.757 33 E CB 1.073 30.735 29.700 -0.064 0.000 1.111 33 E HN 1.376 nan 8.360 nan 0.000 0.410 34 G N 2.208 110.964 108.800 -0.072 0.000 2.698 34 G HA2 -0.139 3.823 3.960 0.003 0.000 0.225 34 G HA3 -0.139 3.823 3.960 0.003 0.000 0.225 34 G C 0.274 175.143 174.900 -0.051 0.000 1.345 34 G CA -0.758 44.312 45.100 -0.051 0.000 0.871 34 G HN 0.679 nan 8.290 nan 0.000 0.540 35 G N -0.283 108.498 108.800 -0.031 0.000 2.535 35 G HA2 0.693 4.655 3.960 0.003 0.000 0.282 35 G HA3 0.693 4.655 3.960 0.003 0.000 0.282 35 G C -2.228 172.668 174.900 -0.006 0.000 1.350 35 G CA -0.340 44.749 45.100 -0.018 0.000 1.039 35 G HN 0.707 nan 8.290 nan 0.000 0.509 36 P HA 0.178 nan 4.420 nan 0.000 0.265 36 P C -0.467 176.870 177.300 0.061 0.000 1.187 36 P CA 0.542 63.671 63.100 0.049 0.000 0.766 36 P CB 0.532 32.281 31.700 0.082 0.000 0.820 37 K N 0.784 121.228 120.400 0.074 0.000 2.480 37 K HA 0.548 4.870 4.320 0.003 0.000 0.258 37 K C -1.285 175.365 176.600 0.084 0.000 0.990 37 K CA -1.096 55.221 56.287 0.050 0.000 0.857 37 K CB 2.006 34.513 32.500 0.010 0.000 1.384 37 K HN -0.010 nan 8.250 nan 0.000 0.446 38 V N 2.518 122.441 119.914 0.016 0.000 2.318 38 V HA 0.171 4.293 4.120 0.003 0.000 0.271 38 V C -0.462 175.588 176.094 -0.073 0.000 1.030 38 V CA -0.758 61.538 62.300 -0.007 0.000 0.844 38 V CB 1.119 32.887 31.823 -0.091 0.000 1.015 38 V HN 0.410 nan 8.190 nan 0.000 0.460 39 V N 5.437 125.295 119.914 -0.093 0.000 2.406 39 V HA 0.323 4.445 4.120 0.003 0.000 0.272 39 V C 0.263 176.168 176.094 -0.315 0.000 1.043 39 V CA -0.586 61.581 62.300 -0.221 0.000 0.915 39 V CB 1.081 32.801 31.823 -0.172 0.000 0.988 39 V HN 0.880 nan 8.190 nan 0.000 0.466 40 E N 4.542 124.494 120.200 -0.412 0.000 2.175 40 E HA 0.645 4.996 4.350 0.003 0.000 0.278 40 E C -1.329 174.958 176.600 -0.522 0.000 0.969 40 E CA -0.239 55.970 56.400 -0.317 0.000 0.796 40 E CB 1.622 31.209 29.700 -0.188 0.000 1.104 40 E HN 0.543 nan 8.360 nan 0.000 0.395 41 F N 0.371 120.280 119.950 -0.068 0.000 2.588 41 F HA 0.475 5.004 4.527 0.003 0.000 0.314 41 F C 0.117 175.903 175.800 -0.024 0.000 1.069 41 F CA -0.740 57.226 58.000 -0.057 0.000 0.931 41 F CB 2.520 41.485 39.000 -0.058 0.000 1.260 41 F HN 0.173 nan 8.300 nan 0.000 0.465 42 T N 3.132 117.804 114.554 0.196 0.000 2.886 42 T HA 0.658 5.010 4.350 0.003 0.000 0.292 42 T C -0.772 174.005 174.700 0.128 0.000 1.012 42 T CA -0.656 61.520 62.100 0.126 0.000 0.982 42 T CB 1.315 70.231 68.868 0.079 0.000 1.018 42 T HN 0.404 nan 8.240 nan 0.000 0.451 43 M N 2.807 122.478 119.600 0.118 0.000 2.326 43 M HA 0.494 4.976 4.480 0.003 0.000 0.292 43 M C -1.159 175.220 176.300 0.132 0.000 1.081 43 M CA -0.964 54.414 55.300 0.130 0.000 0.919 43 M CB 2.540 35.223 32.600 0.138 0.000 1.634 43 M HN 0.250 nan 8.290 nan 0.000 0.451 44 V N 4.077 124.059 119.914 0.115 0.000 2.472 44 V HA 0.480 4.602 4.120 0.003 0.000 0.290 44 V C -0.073 176.063 176.094 0.069 0.000 1.037 44 V CA -0.620 61.731 62.300 0.085 0.000 0.908 44 V CB 1.829 33.690 31.823 0.063 0.000 0.985 44 V HN 0.693 nan 8.190 nan 0.000 0.454 45 I N 4.241 124.823 120.570 0.020 0.000 2.395 45 I HA 0.341 4.513 4.170 0.003 0.000 0.289 45 I C 0.232 176.292 176.117 -0.094 0.000 1.023 45 I CA -0.002 61.236 61.300 -0.104 0.000 1.350 45 I CB 0.805 38.651 38.000 -0.257 0.000 1.409 45 I HN 0.643 nan 8.210 nan 0.000 0.507 46 E N 6.087 126.220 120.200 -0.111 0.000 2.191 46 E HA 0.341 4.692 4.350 0.003 0.000 0.263 46 E C -1.156 175.389 176.600 -0.093 0.000 0.881 46 E CA -0.666 55.694 56.400 -0.066 0.000 0.757 46 E CB 1.782 31.466 29.700 -0.026 0.000 1.147 46 E HN 0.497 nan 8.360 nan 0.000 0.414 47 E N 3.727 123.897 120.200 -0.049 0.000 2.146 47 E HA 0.238 4.589 4.350 0.003 0.000 0.282 47 E C -0.607 175.995 176.600 0.002 0.000 0.989 47 E CA -0.379 56.004 56.400 -0.028 0.000 0.799 47 E CB 0.906 30.624 29.700 0.030 0.000 1.088 47 E HN 0.361 nan 8.360 nan 0.000 0.397 48 K N 1.587 121.978 120.400 -0.015 0.000 2.575 48 K HA 0.401 4.723 4.320 0.003 0.000 0.279 48 K C -1.066 175.479 176.600 -0.093 0.000 0.969 48 K CA -1.106 55.164 56.287 -0.027 0.000 0.868 48 K CB 1.481 33.963 32.500 -0.031 0.000 1.457 48 K HN 0.043 nan 8.250 nan 0.000 0.426 49 K N 2.243 122.551 120.400 -0.153 0.000 2.249 49 K HA 0.369 4.690 4.320 0.003 0.000 0.280 49 K C 0.018 176.508 176.600 -0.183 0.000 1.033 49 K CA -0.450 55.674 56.287 -0.270 0.000 0.946 49 K CB 0.459 32.770 32.500 -0.315 0.000 1.005 49 K HN 0.615 nan 8.250 nan 0.000 0.469 50 I N -1.549 118.896 120.570 -0.208 0.000 2.828 50 I HA 0.440 4.612 4.170 0.003 0.000 0.302 50 I C -0.642 175.351 176.117 -0.208 0.000 1.101 50 I CA -1.407 59.793 61.300 -0.167 0.000 1.031 50 I CB 1.907 39.825 38.000 -0.137 0.000 1.231 50 I HN 0.083 nan 8.210 nan 0.000 0.427 51 V N 5.138 124.954 119.914 -0.162 0.000 2.407 51 V HA 0.288 4.410 4.120 0.003 0.000 0.278 51 V C 0.931 176.916 176.094 -0.181 0.000 1.037 51 V CA -0.337 61.862 62.300 -0.170 0.000 0.900 51 V CB 1.368 33.125 31.823 -0.110 0.000 0.983 51 V HN 0.819 nan 8.190 nan 0.000 0.459 52 I N 0.320 120.736 120.570 -0.257 0.000 4.082 52 I HA 0.447 4.619 4.170 0.003 0.000 0.337 52 I C 0.142 176.171 176.117 -0.145 0.000 1.352 52 I CA -0.095 61.062 61.300 -0.238 0.000 1.097 52 I CB 0.501 38.239 38.000 -0.437 0.000 1.048 52 I HN 0.667 nan 8.210 nan 0.000 0.393 53 D N -0.230 120.102 120.400 -0.113 0.000 2.752 53 D HA 0.108 4.750 4.640 0.003 0.000 0.313 53 D C -0.070 176.219 176.300 -0.019 0.000 1.225 53 D CA -0.216 53.769 54.000 -0.025 0.000 0.976 53 D CB 0.378 41.215 40.800 0.062 0.000 1.443 53 D HN 0.027 nan 8.370 nan 0.000 0.515 54 D N -1.049 119.354 120.400 0.005 0.000 2.363 54 D HA 0.138 4.779 4.640 0.003 0.000 0.226 54 D C 1.052 177.361 176.300 0.013 0.000 1.020 54 D CA 0.503 54.506 54.000 0.005 0.000 0.892 54 D CB -0.284 40.522 40.800 0.009 0.000 0.900 54 D HN 0.444 nan 8.370 nan 0.000 0.531 55 A N -0.191 122.646 122.820 0.028 0.000 2.460 55 A HA 0.614 4.935 4.320 0.003 0.000 0.258 55 A C 1.746 179.347 177.584 0.028 0.000 1.300 55 A CA 0.056 52.120 52.037 0.045 0.000 0.913 55 A CB -0.577 18.484 19.000 0.100 0.000 1.031 55 A HN 0.447 nan 8.150 nan 0.000 0.512 56 G N -0.312 108.483 108.800 -0.009 0.000 2.153 56 G HA2 -0.251 3.711 3.960 0.003 0.000 0.252 56 G HA3 -0.251 3.711 3.960 0.003 0.000 0.252 56 G C 0.359 175.225 174.900 -0.057 0.000 0.994 56 G CA 0.517 45.597 45.100 -0.032 0.000 0.698 56 G HN 0.611 nan 8.290 nan 0.000 0.521 57 T N 1.157 115.659 114.554 -0.087 0.000 2.902 57 T HA 0.397 4.749 4.350 0.003 0.000 0.301 57 T C 0.473 175.027 174.700 -0.244 0.000 1.012 57 T CA 0.503 62.500 62.100 -0.172 0.000 1.151 57 T CB 1.096 69.739 68.868 -0.376 0.000 0.946 57 T HN 0.478 nan 8.240 nan 0.000 0.542 58 E N 1.411 121.490 120.200 -0.201 0.000 2.212 58 E HA 0.638 4.990 4.350 0.003 0.000 0.270 58 E C -0.952 175.483 176.600 -0.274 0.000 0.956 58 E CA -0.888 55.374 56.400 -0.229 0.000 0.825 58 E CB 1.914 31.518 29.700 -0.161 0.000 1.167 58 E HN 0.233 nan 8.360 nan 0.000 0.400 59 V N 2.152 121.859 119.914 -0.345 0.000 2.760 59 V HA 0.111 4.233 4.120 0.003 0.000 0.309 59 V C -0.780 175.153 176.094 -0.269 0.000 1.077 59 V CA -0.797 61.296 62.300 -0.345 0.000 0.910 59 V CB 1.932 33.333 31.823 -0.703 0.000 1.008 59 V HN 0.698 nan 8.190 nan 0.000 0.424 60 H N 3.719 122.722 119.070 -0.112 0.000 3.008 60 H HA 0.445 5.003 4.556 0.003 0.000 0.268 60 H C 0.458 175.704 175.328 -0.137 0.000 1.323 60 H CA 0.204 56.202 56.048 -0.084 0.000 1.401 60 H CB 1.087 30.832 29.762 -0.028 0.000 1.556 60 H HN 0.803 nan 8.280 nan 0.000 0.502 61 A N 4.154 126.926 122.820 -0.080 0.000 2.386 61 A HA 0.386 4.708 4.320 0.003 0.000 0.248 61 A C 0.422 177.939 177.584 -0.111 0.000 1.082 61 A CA -0.278 51.715 52.037 -0.073 0.000 0.789 61 A CB 0.440 19.411 19.000 -0.049 0.000 1.025 61 A HN 0.729 nan 8.150 nan 0.000 0.490 62 M N 2.072 121.574 119.600 -0.164 0.000 2.018 62 M HA 0.452 4.934 4.480 0.003 0.000 0.311 62 M C -0.304 175.827 176.300 -0.281 0.000 0.928 62 M CA 0.011 55.148 55.300 -0.272 0.000 0.911 62 M CB 1.628 34.019 32.600 -0.349 0.000 1.447 62 M HN 0.731 nan 8.290 nan 0.000 0.407 63 A N 3.133 125.807 122.820 -0.244 0.000 2.291 63 A HA 0.764 5.086 4.320 0.003 0.000 0.311 63 A C -0.901 176.610 177.584 -0.123 0.000 1.224 63 A CA -0.505 51.444 52.037 -0.145 0.000 0.821 63 A CB 0.412 19.390 19.000 -0.037 0.000 1.172 63 A HN 0.662 nan 8.150 nan 0.000 0.494 64 F N 2.286 122.239 119.950 0.006 0.000 2.578 64 F HA 0.133 4.662 4.527 0.003 0.000 0.381 64 F C 1.440 177.275 175.800 0.058 0.000 1.069 64 F CA 1.254 59.279 58.000 0.042 0.000 1.231 64 F CB 0.173 39.264 39.000 0.151 0.000 1.086 64 F HN 0.843 nan 8.300 nan 0.000 0.564 65 N N 2.050 120.889 118.700 0.232 0.000 2.753 65 N HA -0.220 4.521 4.740 0.003 0.000 0.251 65 N C 0.961 176.539 175.510 0.115 0.000 1.097 65 N CA 1.351 54.498 53.050 0.161 0.000 0.786 65 N CB -1.101 37.495 38.487 0.181 0.000 1.137 65 N HN 1.125 nan 8.380 nan 0.000 0.566 66 G N -2.548 106.300 108.800 0.080 0.000 2.184 66 G HA2 -0.292 3.670 3.960 0.003 0.000 0.264 66 G HA3 -0.292 3.670 3.960 0.003 0.000 0.264 66 G C 0.142 175.075 174.900 0.055 0.000 0.975 66 G CA 1.439 46.568 45.100 0.049 0.000 0.642 66 G HN 1.405 nan 8.290 nan 0.000 0.536 67 T N -2.896 111.710 114.554 0.086 0.000 2.916 67 T HA 0.730 5.082 4.350 0.003 0.000 0.292 67 T C -0.731 174.017 174.700 0.082 0.000 1.055 67 T CA -0.493 61.655 62.100 0.080 0.000 1.009 67 T CB 3.031 71.958 68.868 0.098 0.000 1.118 67 T HN 0.854 nan 8.240 nan 0.000 0.497 68 V N 3.768 123.715 119.914 0.054 0.000 2.409 68 V HA 0.489 4.610 4.120 0.003 0.000 0.290 68 V C -2.105 173.980 176.094 -0.015 0.000 1.017 68 V CA -1.795 60.528 62.300 0.038 0.000 0.841 68 V CB 1.480 33.347 31.823 0.074 0.000 1.003 68 V HN 0.855 nan 8.190 nan 0.000 0.426 69 P HA 0.241 nan 4.420 nan 0.000 0.277 69 P C 0.330 177.693 177.300 0.106 0.000 1.271 69 P CA 0.004 63.099 63.100 -0.008 0.000 0.795 69 P CB 1.043 32.692 31.700 -0.084 0.000 1.101 70 G N 0.409 109.309 108.800 0.167 0.000 2.636 70 G HA2 0.308 4.269 3.960 0.003 0.000 0.246 70 G HA3 0.308 4.269 3.960 0.003 0.000 0.246 70 G C -2.262 172.818 174.900 0.300 0.000 1.216 70 G CA -1.010 44.267 45.100 0.294 0.000 0.854 70 G HN 0.430 nan 8.290 nan 0.000 0.572 71 P HA 0.096 nan 4.420 nan 0.000 0.272 71 P C -0.400 177.026 177.300 0.210 0.000 1.223 71 P CA -0.524 62.739 63.100 0.272 0.000 0.784 71 P CB 1.176 33.006 31.700 0.216 0.000 0.923 72 L N 2.953 124.245 121.223 0.115 0.000 2.313 72 L HA 0.255 4.597 4.340 0.003 0.000 0.282 72 L C 0.248 177.102 176.870 -0.025 0.000 1.092 72 L CA 0.235 55.001 54.840 -0.124 0.000 0.831 72 L CB -0.230 41.668 42.059 -0.268 0.000 1.159 72 L HN 0.308 nan 8.230 nan 0.000 0.442 73 M N 5.001 124.538 119.600 -0.105 0.000 2.300 73 M HA 0.469 4.951 4.480 0.003 0.000 0.348 73 M C -1.011 175.272 176.300 -0.029 0.000 1.151 73 M CA -0.641 54.520 55.300 -0.231 0.000 1.046 73 M CB 1.773 33.865 32.600 -0.846 0.000 1.647 73 M HN 0.276 nan 8.290 nan 0.000 0.451 74 V N 4.469 124.546 119.914 0.272 0.000 2.487 74 V HA 0.721 4.843 4.120 0.003 0.000 0.298 74 V C -0.272 175.940 176.094 0.196 0.000 1.028 74 V CA -0.686 61.629 62.300 0.025 0.000 0.860 74 V CB 1.607 33.177 31.823 -0.422 0.000 0.991 74 V HN 0.762 nan 8.190 nan 0.000 0.427 75 V N 1.913 121.848 119.914 0.034 0.000 3.156 75 V HA 0.740 4.862 4.120 0.003 0.000 0.310 75 V C -1.077 174.928 176.094 -0.148 0.000 1.234 75 V CA -0.888 61.441 62.300 0.047 0.000 1.065 75 V CB 2.291 34.148 31.823 0.055 0.000 1.088 75 V HN 0.817 nan 8.190 nan 0.000 0.451 76 H N -0.283 118.816 119.070 0.048 0.000 2.616 76 H HA 0.563 5.120 4.556 0.003 0.000 0.353 76 H C -0.209 175.124 175.328 0.009 0.000 1.170 76 H CA -0.261 55.812 56.048 0.042 0.000 1.212 76 H CB 1.421 31.204 29.762 0.035 0.000 1.653 76 H HN 0.914 nan 8.280 nan 0.000 0.537 77 Q N 1.288 121.173 119.800 0.140 0.000 2.283 77 Q HA -0.110 4.232 4.340 0.003 0.000 0.301 77 Q C -0.376 175.631 176.000 0.011 0.000 1.063 77 Q CA 0.647 56.490 55.803 0.066 0.000 0.952 77 Q CB 0.165 28.957 28.738 0.089 0.000 1.166 77 Q HN 0.738 nan 8.270 nan 0.000 0.381 78 D N 1.564 121.916 120.400 -0.079 0.000 3.006 78 D HA -0.166 4.476 4.640 0.003 0.000 0.205 78 D C -0.845 175.316 176.300 -0.231 0.000 1.075 78 D CA 1.163 55.065 54.000 -0.164 0.000 1.000 78 D CB -0.589 40.164 40.800 -0.077 0.000 1.097 78 D HN 0.594 nan 8.370 nan 0.000 0.426 79 D N -0.974 119.325 120.400 -0.168 0.000 2.411 79 D HA 0.347 4.989 4.640 0.003 0.000 0.251 79 D C 0.312 176.397 176.300 -0.358 0.000 1.201 79 D CA 0.097 54.031 54.000 -0.110 0.000 0.996 79 D CB 0.350 41.139 40.800 -0.017 0.000 1.101 79 D HN -0.009 nan 8.370 nan 0.000 0.504 80 Y N -0.121 120.071 120.300 -0.180 0.000 2.409 80 Y HA 0.432 4.984 4.550 0.003 0.000 0.339 80 Y C 0.015 175.690 175.900 -0.375 0.000 1.033 80 Y CA -0.839 57.080 58.100 -0.300 0.000 1.094 80 Y CB 1.451 39.783 38.460 -0.213 0.000 1.210 80 Y HN 0.087 nan 8.280 nan 0.000 0.456 81 L N 3.167 124.049 121.223 -0.568 0.000 2.287 81 L HA 0.506 4.848 4.340 0.003 0.000 0.287 81 L C -0.727 175.921 176.870 -0.369 0.000 1.022 81 L CA -0.443 54.100 54.840 -0.496 0.000 0.814 81 L CB 1.073 42.609 42.059 -0.871 0.000 1.217 81 L HN 0.738 nan 8.230 nan 0.000 0.420 82 E N 5.841 125.970 120.200 -0.118 0.000 2.149 82 E HA 0.293 4.645 4.350 0.003 0.000 0.255 82 E C -1.575 175.048 176.600 0.039 0.000 0.888 82 E CA -0.523 55.847 56.400 -0.051 0.000 0.742 82 E CB 1.305 30.972 29.700 -0.055 0.000 1.164 82 E HN 0.577 nan 8.360 nan 0.000 0.422 83 L N 4.293 125.562 121.223 0.076 0.000 2.282 83 L HA 0.445 4.786 4.340 0.003 0.000 0.288 83 L C -0.710 176.230 176.870 0.115 0.000 1.033 83 L CA -0.282 54.643 54.840 0.141 0.000 0.807 83 L CB 1.687 43.870 42.059 0.208 0.000 1.209 83 L HN 0.541 nan 8.230 nan 0.000 0.423 84 T N 5.942 120.558 114.554 0.104 0.000 2.733 84 T HA 0.370 4.721 4.350 0.003 0.000 0.294 84 T C -0.393 174.368 174.700 0.101 0.000 0.956 84 T CA -0.236 61.915 62.100 0.085 0.000 0.987 84 T CB 0.995 69.900 68.868 0.062 0.000 0.920 84 T HN 0.323 nan 8.240 nan 0.000 0.470 85 L N 5.854 127.142 121.223 0.108 0.000 2.313 85 L HA 0.669 5.011 4.340 0.003 0.000 0.283 85 L C -1.099 175.838 176.870 0.111 0.000 1.013 85 L CA -0.518 54.398 54.840 0.126 0.000 0.816 85 L CB 0.809 42.959 42.059 0.153 0.000 1.236 85 L HN 0.595 nan 8.230 nan 0.000 0.419 86 I N 4.512 125.145 120.570 0.106 0.000 2.433 86 I HA 0.397 4.569 4.170 0.003 0.000 0.292 86 I C -0.553 175.613 176.117 0.083 0.000 1.001 86 I CA -0.592 60.760 61.300 0.085 0.000 1.119 86 I CB 1.795 39.837 38.000 0.071 0.000 1.289 86 I HN 0.550 nan 8.210 nan 0.000 0.438 87 N N 7.985 126.737 118.700 0.086 0.000 2.626 87 N HA 0.423 5.165 4.740 0.003 0.000 0.242 87 N C -2.759 172.798 175.510 0.078 0.000 1.005 87 N CA -2.170 50.938 53.050 0.097 0.000 0.905 87 N CB 1.238 39.811 38.487 0.144 0.000 1.128 87 N HN 0.125 nan 8.380 nan 0.000 0.512 88 P HA 0.002 nan 4.420 nan 0.000 0.266 88 P C 0.554 177.886 177.300 0.053 0.000 1.193 88 P CA 0.134 63.265 63.100 0.051 0.000 0.770 88 P CB 0.515 32.240 31.700 0.042 0.000 0.836 89 E N 0.483 120.709 120.200 0.044 0.000 2.338 89 E HA -0.160 4.192 4.350 0.003 0.000 0.197 89 E C 0.826 177.450 176.600 0.040 0.000 1.007 89 E CA 1.397 57.821 56.400 0.040 0.000 0.849 89 E CB -0.863 28.856 29.700 0.032 0.000 0.774 89 E HN 0.475 nan 8.360 nan 0.000 0.506 90 T N -1.588 112.990 114.554 0.040 0.000 3.085 90 T HA 0.002 4.354 4.350 0.003 0.000 0.263 90 T C 0.792 175.520 174.700 0.048 0.000 1.127 90 T CA -0.073 62.051 62.100 0.039 0.000 1.103 90 T CB -0.188 68.701 68.868 0.035 0.000 0.921 90 T HN -0.034 nan 8.240 nan 0.000 0.510 91 N N 2.027 120.763 118.700 0.059 0.000 2.408 91 N HA 0.271 5.013 4.740 0.003 0.000 0.260 91 N C 1.388 176.939 175.510 0.069 0.000 1.242 91 N CA 0.493 53.590 53.050 0.079 0.000 0.959 91 N CB 1.420 39.981 38.487 0.123 0.000 1.201 91 N HN 0.462 nan 8.380 nan 0.000 0.511 92 T N -2.826 111.769 114.554 0.069 0.000 2.971 92 T HA 0.341 4.693 4.350 0.003 0.000 0.252 92 T C 0.596 175.311 174.700 0.025 0.000 1.022 92 T CA 0.072 62.199 62.100 0.045 0.000 0.980 92 T CB -0.021 68.873 68.868 0.044 0.000 1.044 92 T HN 0.226 nan 8.240 nan 0.000 0.501 93 L N 1.589 122.810 121.223 -0.003 0.000 2.319 93 L HA 0.629 4.971 4.340 0.003 0.000 0.267 93 L C 0.166 176.873 176.870 -0.272 0.000 1.011 93 L CA -1.420 53.352 54.840 -0.114 0.000 0.818 93 L CB 1.911 43.870 42.059 -0.166 0.000 1.316 93 L HN 0.141 nan 8.230 nan 0.000 0.432 94 M N 1.912 121.381 119.600 -0.218 0.000 2.242 94 M HA 0.308 4.790 4.480 0.003 0.000 0.344 94 M C -1.053 175.020 176.300 -0.380 0.000 1.140 94 M CA 0.428 55.617 55.300 -0.184 0.000 1.160 94 M CB 0.323 32.873 32.600 -0.083 0.000 1.491 94 M HN 0.554 nan 8.290 nan 0.000 0.459 95 H N 2.523 121.614 119.070 0.035 0.000 2.977 95 H HA 0.602 5.160 4.556 0.003 0.000 0.350 95 H C -0.943 174.396 175.328 0.018 0.000 1.238 95 H CA -0.643 55.410 56.048 0.009 0.000 1.124 95 H CB 1.925 31.697 29.762 0.016 0.000 1.866 95 H HN 0.811 nan 8.280 nan 0.000 0.550 96 N N 0.316 119.124 118.700 0.180 0.000 3.449 96 N HA 0.383 5.125 4.740 0.003 0.000 0.312 96 N C -1.489 174.142 175.510 0.202 0.000 1.582 96 N CA -0.678 52.461 53.050 0.148 0.000 0.850 96 N CB 1.917 40.448 38.487 0.074 0.000 1.822 96 N HN 0.632 nan 8.380 nan 0.000 0.577 97 I N -0.649 119.984 120.570 0.106 0.000 2.692 97 I HA 0.359 4.531 4.170 0.003 0.000 0.293 97 I C -1.950 174.080 176.117 -0.145 0.000 1.200 97 I CA -0.479 60.814 61.300 -0.012 0.000 1.036 97 I CB 1.982 39.872 38.000 -0.184 0.000 1.258 97 I HN 0.632 nan 8.210 nan 0.000 0.421 98 D N 7.068 127.291 120.400 -0.295 0.000 2.425 98 D HA 0.336 4.977 4.640 0.003 0.000 0.240 98 D C -1.591 174.500 176.300 -0.348 0.000 1.080 98 D CA -0.061 53.776 54.000 -0.273 0.000 0.836 98 D CB 0.856 41.444 40.800 -0.354 0.000 1.125 98 D HN 0.216 nan 8.370 nan 0.000 0.525 99 F N 2.877 122.681 119.950 -0.243 0.000 2.404 99 F HA 0.254 4.783 4.527 0.003 0.000 0.358 99 F C 1.867 177.560 175.800 -0.179 0.000 1.120 99 F CA -0.463 57.372 58.000 -0.275 0.000 1.144 99 F CB 1.127 39.752 39.000 -0.624 0.000 1.133 99 F HN 0.524 nan 8.300 nan 0.000 0.495 100 H N 1.973 121.052 119.070 0.015 0.000 2.521 100 H HA -0.084 4.474 4.556 0.003 0.000 0.286 100 H C 1.861 177.112 175.328 -0.128 0.000 1.034 100 H CA 0.539 56.618 56.048 0.051 0.000 1.278 100 H CB 0.477 30.385 29.762 0.243 0.000 1.386 100 H HN 0.758 nan 8.280 nan 0.000 0.567 101 A N 1.040 123.665 122.820 -0.326 0.000 2.119 101 A HA 0.260 4.582 4.320 0.003 0.000 0.216 101 A C 1.428 178.608 177.584 -0.672 0.000 1.152 101 A CA 0.504 51.887 52.037 -1.089 0.000 0.708 101 A CB -0.013 18.467 19.000 -0.867 0.000 0.805 101 A HN 0.311 nan 8.150 nan 0.000 0.460 102 A N -0.732 121.657 122.820 -0.718 0.000 2.264 102 A HA 0.602 4.923 4.320 0.003 0.000 0.304 102 A C 0.004 177.404 177.584 -0.306 0.000 1.100 102 A CA -0.087 51.503 52.037 -0.745 0.000 0.839 102 A CB 0.348 18.565 19.000 -1.305 0.000 1.121 102 A HN 0.166 nan 8.150 nan 0.000 0.496 103 T N 0.522 114.974 114.554 -0.170 0.000 2.809 103 T HA 0.679 5.031 4.350 0.003 0.000 0.284 103 T C 0.026 174.699 174.700 -0.044 0.000 0.992 103 T CA 0.545 62.597 62.100 -0.079 0.000 0.957 103 T CB 0.983 69.829 68.868 -0.036 0.000 0.942 103 T HN 2.170 nan 8.240 nan 0.000 0.439 104 G N 1.871 110.649 108.800 -0.037 0.000 2.539 104 G HA2 0.426 4.388 3.960 0.003 0.000 0.686 104 G HA3 0.426 4.388 3.960 0.003 0.000 0.686 104 G C 0.130 175.022 174.900 -0.012 0.000 1.258 104 G CA -0.314 44.778 45.100 -0.013 0.000 0.846 104 G HN 1.750 nan 8.290 nan 0.000 0.647 105 A N -0.146 122.675 122.820 0.002 0.000 2.511 105 A HA 0.098 4.419 4.320 0.003 0.000 0.297 105 A C 1.492 179.078 177.584 0.004 0.000 1.476 105 A CA 1.697 53.739 52.037 0.008 0.000 0.757 105 A CB -1.836 17.174 19.000 0.018 0.000 1.072 105 A HN 2.534 nan 8.150 nan 0.000 0.413 106 L N -3.475 117.748 121.223 0.000 0.000 3.678 106 L HA -0.285 4.057 4.340 0.003 0.000 0.425 106 L C 1.619 178.482 176.870 -0.011 0.000 1.240 106 L CA 0.781 55.622 54.840 0.003 0.000 0.876 106 L CB -2.037 40.032 42.059 0.016 0.000 1.766 106 L HN 2.356 nan 8.230 nan 0.000 0.917 107 G N -1.767 107.014 108.800 -0.032 0.000 2.162 107 G HA2 0.011 3.973 3.960 0.003 0.000 0.260 107 G HA3 0.011 3.973 3.960 0.003 0.000 0.260 107 G C 1.124 175.998 174.900 -0.043 0.000 0.976 107 G CA 0.694 45.757 45.100 -0.061 0.000 0.655 107 G HN 1.840 nan 8.290 nan 0.000 0.533 108 G N -1.779 107.017 108.800 -0.007 0.000 2.231 108 G HA2 0.137 4.099 3.960 0.003 0.000 0.206 108 G HA3 0.137 4.099 3.960 0.003 0.000 0.206 108 G C 1.954 176.880 174.900 0.043 0.000 0.996 108 G CA 1.055 46.182 45.100 0.045 0.000 0.645 108 G HN 1.826 nan 8.290 nan 0.000 0.498 109 G N 0.914 109.722 108.800 0.013 0.000 2.442 109 G HA2 0.175 4.136 3.960 0.003 0.000 0.219 109 G HA3 0.175 4.136 3.960 0.003 0.000 0.219 109 G C 1.740 176.656 174.900 0.027 0.000 1.141 109 G CA 1.863 46.972 45.100 0.015 0.000 0.763 109 G HN 1.495 nan 8.290 nan 0.000 0.554 110 G N 0.154 108.969 108.800 0.025 0.000 2.534 110 G HA2 0.074 4.036 3.960 0.003 0.000 0.217 110 G HA3 0.074 4.036 3.960 0.003 0.000 0.217 110 G C 1.446 176.364 174.900 0.031 0.000 1.128 110 G CA 0.346 45.462 45.100 0.025 0.000 0.784 110 G HN 0.454 nan 8.290 nan 0.000 0.542 111 L N 0.557 121.804 121.223 0.040 0.000 2.766 111 L HA 0.202 4.544 4.340 0.003 0.000 0.242 111 L C 1.634 178.539 176.870 0.058 0.000 1.136 111 L CA 0.740 55.608 54.840 0.047 0.000 0.933 111 L CB 0.583 42.674 42.059 0.053 0.000 1.241 111 L HN 0.218 nan 8.230 nan 0.000 0.522 112 T N -4.779 109.813 114.554 0.063 0.000 3.252 112 T HA 0.213 4.565 4.350 0.003 0.000 0.286 112 T C 0.320 175.065 174.700 0.075 0.000 1.013 112 T CA -0.426 61.721 62.100 0.078 0.000 0.914 112 T CB -0.092 68.836 68.868 0.101 0.000 1.131 112 T HN 0.086 nan 8.240 nan 0.000 0.529 113 E N 2.729 122.961 120.200 0.054 0.000 2.159 113 E HA 0.302 4.653 4.350 0.003 0.000 0.272 113 E C 0.016 176.645 176.600 0.048 0.000 1.138 113 E CA -0.176 56.251 56.400 0.044 0.000 0.915 113 E CB 0.230 29.943 29.700 0.022 0.000 1.028 113 E HN 0.708 nan 8.360 nan 0.000 0.423 114 I N 0.546 121.156 120.570 0.066 0.000 2.406 114 I HA 0.389 4.561 4.170 0.003 0.000 0.290 114 I C -0.335 175.819 176.117 0.061 0.000 0.999 114 I CA -1.014 60.326 61.300 0.068 0.000 1.124 114 I CB 1.432 39.486 38.000 0.090 0.000 1.289 114 I HN 0.160 nan 8.210 nan 0.000 0.441 115 N N 5.836 124.561 118.700 0.042 0.000 2.408 115 N HA 0.385 5.127 4.740 0.003 0.000 0.260 115 N C -2.617 172.924 175.510 0.051 0.000 1.242 115 N CA -1.238 51.831 53.050 0.031 0.000 0.959 115 N CB 0.396 38.895 38.487 0.020 0.000 1.201 115 N HN 0.447 nan 8.380 nan 0.000 0.511 116 P HA 0.041 nan 4.420 nan 0.000 0.264 116 P C 0.510 177.838 177.300 0.048 0.000 1.193 116 P CA 0.962 64.099 63.100 0.061 0.000 0.763 116 P CB 0.498 32.229 31.700 0.052 0.000 0.810 117 G N 1.562 110.392 108.800 0.051 0.000 2.176 117 G HA2 -0.186 3.776 3.960 0.003 0.000 0.232 117 G HA3 -0.186 3.776 3.960 0.003 0.000 0.232 117 G C -0.052 174.872 174.900 0.041 0.000 0.986 117 G CA -0.323 44.801 45.100 0.041 0.000 0.643 117 G HN 0.537 nan 8.290 nan 0.000 0.522 118 E N -0.063 120.166 120.200 0.050 0.000 2.320 118 E HA 0.654 5.005 4.350 0.003 0.000 0.264 118 E C -0.049 176.587 176.600 0.059 0.000 0.923 118 E CA -0.825 55.604 56.400 0.049 0.000 0.796 118 E CB 1.696 31.425 29.700 0.047 0.000 1.262 118 E HN 0.469 nan 8.360 nan 0.000 0.428 119 K N -0.414 120.019 120.400 0.055 0.000 2.466 119 K HA 0.723 5.045 4.320 0.003 0.000 0.260 119 K C -1.053 175.583 176.600 0.061 0.000 1.011 119 K CA -0.729 55.596 56.287 0.063 0.000 0.871 119 K CB 2.434 34.968 32.500 0.056 0.000 1.404 119 K HN 0.403 nan 8.250 nan 0.000 0.450 120 T N 0.384 114.980 114.554 0.070 0.000 2.853 120 T HA 0.544 4.896 4.350 0.003 0.000 0.311 120 T C -1.711 173.032 174.700 0.072 0.000 1.307 120 T CA -0.828 61.312 62.100 0.067 0.000 1.019 120 T CB 1.008 69.922 68.868 0.076 0.000 1.264 120 T HN 0.575 nan 8.240 nan 0.000 0.497 121 I N 3.736 124.344 120.570 0.063 0.000 2.439 121 I HA 0.505 4.677 4.170 0.003 0.000 0.285 121 I C -1.171 174.987 176.117 0.070 0.000 1.021 121 I CA -0.942 60.395 61.300 0.063 0.000 1.091 121 I CB 1.841 39.864 38.000 0.038 0.000 1.242 121 I HN 0.417 nan 8.210 nan 0.000 0.439 122 L N 7.428 128.709 121.223 0.096 0.000 2.329 122 L HA 0.625 4.967 4.340 0.003 0.000 0.279 122 L C -0.609 176.318 176.870 0.096 0.000 1.014 122 L CA -0.165 54.744 54.840 0.115 0.000 0.814 122 L CB 1.577 43.744 42.059 0.179 0.000 1.257 122 L HN 0.603 nan 8.230 nan 0.000 0.424 123 R N 4.453 125.007 120.500 0.089 0.000 2.621 123 R HA 0.688 5.029 4.340 0.003 0.000 0.292 123 R C -1.891 174.493 176.300 0.141 0.000 0.969 123 R CA -0.574 55.552 56.100 0.044 0.000 0.887 123 R CB 1.413 31.720 30.300 0.012 0.000 1.180 123 R HN 0.678 nan 8.270 nan 0.000 0.450 124 F N 0.585 120.514 119.950 -0.035 0.000 2.619 124 F HA 0.478 5.007 4.527 0.003 0.000 0.308 124 F C -1.351 174.396 175.800 -0.088 0.000 1.097 124 F CA -1.212 56.755 58.000 -0.055 0.000 0.953 124 F CB 1.335 40.237 39.000 -0.163 0.000 1.287 124 F HN 0.312 nan 8.300 nan 0.000 0.446 125 K N 2.406 122.784 120.400 -0.037 0.000 2.258 125 K HA 0.674 4.996 4.320 0.003 0.000 0.284 125 K C -0.338 176.138 176.600 -0.208 0.000 1.051 125 K CA -0.459 55.554 56.287 -0.457 0.000 0.923 125 K CB 1.192 33.413 32.500 -0.465 0.000 1.046 125 K HN 0.939 nan 8.250 nan 0.000 0.474 126 A N 4.077 126.692 122.820 -0.341 0.000 2.990 126 A HA 0.069 4.391 4.320 0.003 0.000 0.282 126 A C 1.066 178.586 177.584 -0.106 0.000 1.688 126 A CA -0.305 51.653 52.037 -0.132 0.000 1.391 126 A CB -0.653 18.242 19.000 -0.174 0.000 1.112 126 A HN 0.937 nan 8.150 nan 0.000 0.588 127 T N -1.224 113.285 114.554 -0.075 0.000 3.035 127 T HA 0.051 4.403 4.350 0.003 0.000 0.268 127 T C 0.657 175.363 174.700 0.011 0.000 1.109 127 T CA 0.952 63.025 62.100 -0.046 0.000 1.119 127 T CB -0.190 68.657 68.868 -0.034 0.000 0.900 127 T HN 0.517 nan 8.240 nan 0.000 0.503 128 K N 2.584 123.004 120.400 0.033 0.000 2.292 128 K HA 0.448 4.769 4.320 0.003 0.000 0.257 128 K C -3.002 173.749 176.600 0.252 0.000 0.940 128 K CA -2.502 53.872 56.287 0.144 0.000 0.811 128 K CB 2.170 34.798 32.500 0.214 0.000 1.120 128 K HN 0.090 nan 8.250 nan 0.000 0.428 129 P HA 0.299 nan 4.420 nan 0.000 0.285 129 P C -0.235 177.119 177.300 0.091 0.000 1.259 129 P CA 0.023 63.286 63.100 0.271 0.000 0.794 129 P CB 1.526 33.399 31.700 0.289 0.000 0.940 130 G N 1.045 109.783 108.800 -0.104 0.000 2.356 130 G HA2 0.306 4.268 3.960 0.003 0.000 0.300 130 G HA3 0.306 4.268 3.960 0.003 0.000 0.300 130 G C -1.148 173.391 174.900 -0.600 0.000 1.331 130 G CA -0.369 44.093 45.100 -1.064 0.000 0.905 130 G HN 0.496 nan 8.290 nan 0.000 0.587 131 V N -1.963 117.494 119.914 -0.761 0.000 2.481 131 V HA 0.916 5.038 4.120 0.003 0.000 0.286 131 V C -0.490 175.353 176.094 -0.417 0.000 1.042 131 V CA -0.910 61.203 62.300 -0.311 0.000 0.928 131 V CB 0.835 32.534 31.823 -0.207 0.000 0.986 131 V HN 0.761 nan 8.190 nan 0.000 0.462 132 F N 1.740 121.656 119.950 -0.058 0.000 2.578 132 F HA 0.654 5.183 4.527 0.003 0.000 0.311 132 F C 0.106 175.895 175.800 -0.019 0.000 1.094 132 F CA -1.044 56.964 58.000 0.014 0.000 0.923 132 F CB 2.251 41.300 39.000 0.082 0.000 1.230 132 F HN 0.404 nan 8.300 nan 0.000 0.450 133 V N 2.537 122.521 119.914 0.117 0.000 2.881 133 V HA 0.151 4.273 4.120 0.003 0.000 0.303 133 V C -0.806 175.175 176.094 -0.188 0.000 1.070 133 V CA -0.214 62.008 62.300 -0.130 0.000 1.074 133 V CB 0.890 32.561 31.823 -0.253 0.000 1.012 133 V HN 0.642 nan 8.190 nan 0.000 0.482 134 Y N 2.459 122.598 120.300 -0.268 0.000 2.512 134 Y HA 0.871 5.423 4.550 0.003 0.000 0.348 134 Y C -0.601 175.129 175.900 -0.284 0.000 0.990 134 Y CA -1.429 56.392 58.100 -0.466 0.000 1.033 134 Y CB 1.410 39.397 38.460 -0.788 0.000 1.259 134 Y HN 0.860 nan 8.280 nan 0.000 0.461 135 H N 0.060 119.102 119.070 -0.047 0.000 3.037 135 H HA 0.508 5.065 4.556 0.003 0.000 0.336 135 H C -1.475 173.999 175.328 0.243 0.000 1.323 135 H CA -1.497 54.633 56.048 0.137 0.000 1.159 135 H CB 0.769 30.546 29.762 0.024 0.000 1.882 135 H HN 1.137 nan 8.280 nan 0.000 0.535 136 C N 1.837 121.432 119.300 0.492 0.000 2.657 136 C HA 0.787 5.248 4.460 0.003 0.000 0.404 136 C C 0.656 175.827 174.990 0.303 0.000 1.291 136 C CA 0.685 59.902 59.018 0.333 0.000 2.218 136 C CB -0.890 26.992 27.740 0.238 0.000 2.687 136 C HN 1.043 nan 8.230 nan 0.000 0.634 137 A N 6.008 128.911 122.820 0.139 0.000 3.277 137 A HA 0.516 4.837 4.320 0.003 0.000 0.281 137 A C -2.993 174.599 177.584 0.013 0.000 1.179 137 A CA -0.636 51.479 52.037 0.131 0.000 0.879 137 A CB 0.227 19.345 19.000 0.197 0.000 1.374 137 A HN 0.702 nan 8.150 nan 0.000 0.590 138 P HA 0.382 nan 4.420 nan 0.000 0.282 138 P C -2.679 174.602 177.300 -0.032 0.000 1.262 138 P CA -1.115 61.911 63.100 -0.123 0.000 0.773 138 P CB 0.360 31.872 31.700 -0.314 0.000 0.879 139 P HA -0.006 nan 4.420 nan 0.000 0.260 139 P C 1.126 178.441 177.300 0.026 0.000 1.172 139 P CA 1.518 64.630 63.100 0.020 0.000 0.760 139 P CB 0.025 31.733 31.700 0.013 0.000 0.773 140 G N 2.962 111.790 108.800 0.048 0.000 2.241 140 G HA2 -0.308 3.653 3.960 0.003 0.000 0.244 140 G HA3 -0.308 3.653 3.960 0.003 0.000 0.244 140 G C 0.475 175.443 174.900 0.114 0.000 0.998 140 G CA 0.262 45.397 45.100 0.057 0.000 0.621 140 G HN 0.525 nan 8.290 nan 0.000 0.519 141 M N 0.701 120.394 119.600 0.155 0.000 3.017 141 M HA 0.298 4.780 4.480 0.003 0.000 0.423 141 M C 1.653 178.152 176.300 0.333 0.000 1.395 141 M CA -0.181 55.320 55.300 0.334 0.000 0.816 141 M CB 1.276 34.149 32.600 0.455 0.000 1.440 141 M HN 0.033 nan 8.290 nan 0.000 0.506 142 V N 1.789 121.823 119.914 0.200 0.000 2.233 142 V HA -0.160 3.962 4.120 0.003 0.000 0.247 142 V C -0.514 175.703 176.094 0.206 0.000 1.050 142 V CA 2.096 64.503 62.300 0.179 0.000 1.010 142 V CB -1.560 30.349 31.823 0.142 0.000 0.637 142 V HN 0.365 nan 8.190 nan 0.000 0.444 143 P HA -0.194 nan 4.420 nan 0.000 0.218 143 P C 1.445 178.869 177.300 0.207 0.000 1.149 143 P CA 1.601 64.775 63.100 0.123 0.000 0.817 143 P CB -0.172 31.555 31.700 0.046 0.000 0.785 144 W N 1.349 122.706 121.300 0.094 0.000 2.358 144 W HA -0.162 4.500 4.660 0.003 0.000 0.303 144 W C 2.451 179.055 176.519 0.142 0.000 1.208 144 W CA 1.588 58.986 57.345 0.087 0.000 1.274 144 W CB -1.256 28.302 29.460 0.164 0.000 1.138 144 W HN 0.086 nan 8.180 nan 0.000 0.515 145 H N -1.334 117.748 119.070 0.020 0.000 2.357 145 H HA -0.129 4.429 4.556 0.003 0.000 0.301 145 H C 2.199 177.485 175.328 -0.070 0.000 1.082 145 H CA 2.019 57.983 56.048 -0.140 0.000 1.342 145 H CB -0.444 29.321 29.762 0.005 0.000 1.389 145 H HN -0.010 nan 8.280 nan 0.000 0.511 146 V N 1.355 121.351 119.914 0.137 0.000 2.295 146 V HA -0.201 3.921 4.120 0.003 0.000 0.246 146 V C 2.703 178.807 176.094 0.017 0.000 1.049 146 V CA 1.738 64.073 62.300 0.058 0.000 1.024 146 V CB -0.541 31.269 31.823 -0.021 0.000 0.648 146 V HN 0.386 nan 8.190 nan 0.000 0.447 147 V N -2.825 117.121 119.914 0.053 0.000 3.510 147 V HA 0.101 4.223 4.120 0.003 0.000 0.270 147 V C 1.570 177.765 176.094 0.168 0.000 1.201 147 V CA 1.395 63.762 62.300 0.112 0.000 1.166 147 V CB -0.179 31.793 31.823 0.248 0.000 0.825 147 V HN 0.413 nan 8.190 nan 0.000 0.484 148 S N 0.828 116.553 115.700 0.041 0.000 2.597 148 S HA 0.495 4.967 4.470 0.003 0.000 0.224 148 S C 1.554 176.221 174.600 0.112 0.000 0.955 148 S CA 0.607 58.834 58.200 0.045 0.000 0.933 148 S CB 0.251 63.255 63.200 -0.326 0.000 0.788 148 S HN 1.310 nan 8.310 nan 0.000 0.488 149 G N 1.681 110.518 108.800 0.062 0.000 2.157 149 G HA2 -0.261 3.701 3.960 0.003 0.000 0.239 149 G HA3 -0.261 3.701 3.960 0.003 0.000 0.239 149 G C 0.175 175.071 174.900 -0.007 0.000 0.982 149 G CA 0.070 45.178 45.100 0.013 0.000 0.650 149 G HN 0.495 nan 8.290 nan 0.000 0.527 150 M N 1.636 121.221 119.600 -0.026 0.000 3.422 150 M HA 0.440 4.921 4.480 0.003 0.000 0.248 150 M C 0.253 176.698 176.300 0.242 0.000 1.433 150 M CA 0.098 55.374 55.300 -0.040 0.000 1.592 150 M CB -0.595 31.885 32.600 -0.199 0.000 1.078 150 M HN 0.578 nan 8.290 nan 0.000 0.578 151 N N 0.422 119.268 118.700 0.244 0.000 2.710 151 N HA 0.876 5.618 4.740 0.003 0.000 0.257 151 N C -0.831 174.564 175.510 -0.191 0.000 1.327 151 N CA -0.847 52.259 53.050 0.094 0.000 0.861 151 N CB 1.331 39.827 38.487 0.015 0.000 1.532 151 N HN 0.220 nan 8.380 nan 0.000 0.499 152 G N -0.806 107.510 108.800 -0.807 0.000 2.694 152 G HA2 0.903 4.865 3.960 0.003 0.000 0.246 152 G HA3 0.903 4.865 3.960 0.003 0.000 0.246 152 G C -1.763 172.578 174.900 -0.932 0.000 1.205 152 G CA -0.258 44.320 45.100 -0.870 0.000 0.891 152 G HN 1.138 nan 8.290 nan 0.000 0.515 153 A N -1.045 121.314 122.820 -0.769 0.000 2.610 153 A HA 0.808 5.130 4.320 0.003 0.000 0.291 153 A C -1.140 176.413 177.584 -0.051 0.000 1.086 153 A CA -0.072 51.758 52.037 -0.345 0.000 0.677 153 A CB 1.098 19.857 19.000 -0.401 0.000 1.278 153 A HN 1.959 nan 8.150 nan 0.000 0.414 154 I N -1.880 118.745 120.570 0.091 0.000 3.042 154 I HA 0.871 5.043 4.170 0.003 0.000 0.310 154 I C -0.724 175.424 176.117 0.051 0.000 1.117 154 I CA -1.143 60.206 61.300 0.082 0.000 1.003 154 I CB 2.279 40.399 38.000 0.199 0.000 1.228 154 I HN 0.802 nan 8.210 nan 0.000 0.443 155 M N 4.519 124.119 119.600 -0.000 0.000 2.253 155 M HA 0.580 5.062 4.480 0.003 0.000 0.314 155 M C -1.937 174.400 176.300 0.062 0.000 1.019 155 M CA -0.673 54.644 55.300 0.030 0.000 0.932 155 M CB 1.880 34.449 32.600 -0.052 0.000 1.606 155 M HN 0.538 nan 8.290 nan 0.000 0.430 156 V N 6.807 126.823 119.914 0.169 0.000 2.275 156 V HA 0.351 4.473 4.120 0.003 0.000 0.272 156 V C -0.129 176.084 176.094 0.198 0.000 1.028 156 V CA -0.567 61.813 62.300 0.134 0.000 0.810 156 V CB 0.853 32.788 31.823 0.187 0.000 1.043 156 V HN 0.830 nan 8.190 nan 0.000 0.453 157 L N 6.966 128.190 121.223 0.003 0.000 2.417 157 L HA 0.381 4.723 4.340 0.003 0.000 0.268 157 L C -2.149 174.782 176.870 0.101 0.000 1.158 157 L CA -1.599 53.236 54.840 -0.009 0.000 0.819 157 L CB 0.999 42.912 42.059 -0.243 0.000 1.112 157 L HN 0.360 nan 8.230 nan 0.000 0.458 158 P HA 0.116 nan 4.420 nan 0.000 0.271 158 P C -0.014 177.409 177.300 0.204 0.000 1.218 158 P CA -0.254 62.927 63.100 0.136 0.000 0.780 158 P CB 0.546 32.295 31.700 0.082 0.000 0.901 159 R N 1.605 122.206 120.500 0.167 0.000 2.159 159 R HA -0.137 4.205 4.340 0.003 0.000 0.237 159 R C 0.803 177.136 176.300 0.054 0.000 1.131 159 R CA 1.174 57.339 56.100 0.107 0.000 0.982 159 R CB -0.193 30.125 30.300 0.031 0.000 0.868 159 R HN 0.536 nan 8.270 nan 0.000 0.453 160 E N 0.265 120.517 120.200 0.086 0.000 2.419 160 E HA 0.148 4.499 4.350 0.003 0.000 0.190 160 E C 0.735 177.402 176.600 0.111 0.000 1.040 160 E CA 0.286 56.748 56.400 0.103 0.000 0.900 160 E CB 0.340 30.128 29.700 0.146 0.000 1.054 160 E HN 0.426 nan 8.360 nan 0.000 0.462 161 G N 0.806 109.641 108.800 0.058 0.000 2.782 161 G HA2 -0.277 3.685 3.960 0.003 0.000 0.228 161 G HA3 -0.277 3.685 3.960 0.003 0.000 0.228 161 G C -0.293 174.499 174.900 -0.181 0.000 1.372 161 G CA -0.524 44.530 45.100 -0.076 0.000 0.862 161 G HN 0.182 nan 8.290 nan 0.000 0.547 162 L N 0.374 121.387 121.223 -0.350 0.000 2.418 162 L HA 0.711 5.053 4.340 0.003 0.000 0.265 162 L C 0.605 177.176 176.870 -0.499 0.000 1.143 162 L CA -0.591 54.008 54.840 -0.403 0.000 0.809 162 L CB 1.215 43.010 42.059 -0.441 0.000 1.124 162 L HN 0.722 nan 8.230 nan 0.000 0.456 163 H N -1.455 117.564 119.070 -0.085 0.000 2.980 163 H HA 0.308 4.866 4.556 0.003 0.000 0.367 163 H C -0.998 174.306 175.328 -0.040 0.000 1.206 163 H CA -0.965 55.034 56.048 -0.080 0.000 1.126 163 H CB 1.371 31.105 29.762 -0.047 0.000 1.838 163 H HN 0.625 nan 8.280 nan 0.000 0.552 164 D N -0.246 120.118 120.400 -0.060 0.000 2.478 164 D HA 0.149 4.790 4.640 0.003 0.000 0.269 164 D C 1.571 177.882 176.300 0.018 0.000 1.232 164 D CA -0.319 53.593 54.000 -0.147 0.000 1.059 164 D CB 0.056 40.672 40.800 -0.307 0.000 1.104 164 D HN 0.656 nan 8.370 nan 0.000 0.566 165 G N -1.118 107.693 108.800 0.019 0.000 2.498 165 G HA2 -0.219 3.743 3.960 0.003 0.000 0.219 165 G HA3 -0.219 3.743 3.960 0.003 0.000 0.219 165 G C 1.002 175.918 174.900 0.028 0.000 1.119 165 G CA 0.466 45.587 45.100 0.036 0.000 0.766 165 G HN 0.440 nan 8.290 nan 0.000 0.552 166 K N -0.619 119.793 120.400 0.020 0.000 2.358 166 K HA 0.388 4.709 4.320 0.003 0.000 0.197 166 K C 1.487 178.093 176.600 0.009 0.000 1.025 166 K CA 0.498 56.792 56.287 0.012 0.000 1.104 166 K CB 0.733 33.240 32.500 0.011 0.000 0.855 166 K HN 0.207 nan 8.250 nan 0.000 0.531 167 G N 0.786 109.599 108.800 0.021 0.000 2.175 167 G HA2 -0.232 3.730 3.960 0.003 0.000 0.244 167 G HA3 -0.232 3.730 3.960 0.003 0.000 0.244 167 G C -0.197 174.768 174.900 0.109 0.000 0.982 167 G CA -0.317 44.794 45.100 0.018 0.000 0.641 167 G HN 0.055 nan 8.290 nan 0.000 0.527 168 K N 1.017 121.453 120.400 0.060 0.000 2.237 168 K HA 0.651 4.973 4.320 0.003 0.000 0.270 168 K C 0.827 177.419 176.600 -0.014 0.000 1.015 168 K CA 0.359 56.664 56.287 0.031 0.000 0.949 168 K CB 1.180 33.660 32.500 -0.034 0.000 0.976 168 K HN 0.692 nan 8.250 nan 0.000 0.472 169 A N 3.291 126.062 122.820 -0.082 0.000 2.425 169 A HA 0.333 4.655 4.320 0.003 0.000 0.249 169 A C -0.174 177.204 177.584 -0.343 0.000 1.084 169 A CA -0.215 51.617 52.037 -0.343 0.000 0.781 169 A CB 0.004 18.832 19.000 -0.286 0.000 1.019 169 A HN 0.620 nan 8.150 nan 0.000 0.490 170 L N 2.531 123.494 121.223 -0.432 0.000 2.345 170 L HA 0.367 4.709 4.340 0.003 0.000 0.274 170 L C -0.476 176.304 176.870 -0.150 0.000 0.999 170 L CA -0.183 54.373 54.840 -0.474 0.000 0.849 170 L CB 1.934 43.487 42.059 -0.843 0.000 1.220 170 L HN 0.702 nan 8.230 nan 0.000 0.422 171 T N 1.732 116.315 114.554 0.047 0.000 2.791 171 T HA 0.433 4.785 4.350 0.003 0.000 0.288 171 T C -0.471 174.354 174.700 0.208 0.000 0.999 171 T CA -0.449 61.656 62.100 0.008 0.000 0.952 171 T CB 0.475 69.286 68.868 -0.095 0.000 0.938 171 T HN 0.280 nan 8.240 nan 0.000 0.444 172 Y N 0.743 121.170 120.300 0.212 0.000 2.316 172 Y HA 0.513 5.064 4.550 0.003 0.000 0.324 172 Y C 0.776 176.651 175.900 -0.042 0.000 1.267 172 Y CA -1.123 56.966 58.100 -0.018 0.000 1.311 172 Y CB 0.560 38.960 38.460 -0.099 0.000 1.267 172 Y HN 0.404 nan 8.280 nan 0.000 0.516 173 D N 0.343 120.812 120.400 0.115 0.000 2.301 173 D HA 0.022 4.664 4.640 0.003 0.000 0.206 173 D C -0.000 176.360 176.300 0.101 0.000 0.979 173 D CA 0.921 54.957 54.000 0.060 0.000 0.874 173 D CB 0.355 41.172 40.800 0.029 0.000 0.968 173 D HN 0.735 nan 8.370 nan 0.000 0.510 174 K N -0.241 120.240 120.400 0.135 0.000 2.555 174 K HA 0.573 4.895 4.320 0.003 0.000 0.279 174 K C -1.477 175.052 176.600 -0.117 0.000 0.986 174 K CA -0.847 55.454 56.287 0.023 0.000 0.880 174 K CB 2.348 34.786 32.500 -0.103 0.000 1.474 174 K HN -0.075 nan 8.250 nan 0.000 0.433 175 I N 0.939 121.336 120.570 -0.287 0.000 2.686 175 I HA 0.515 4.687 4.170 0.003 0.000 0.295 175 I C -1.939 173.921 176.117 -0.429 0.000 1.114 175 I CA -0.842 60.234 61.300 -0.374 0.000 1.038 175 I CB 1.740 39.501 38.000 -0.399 0.000 1.238 175 I HN 0.723 nan 8.210 nan 0.000 0.420 176 Y N 5.760 126.021 120.300 -0.065 0.000 2.536 176 Y HA 0.466 5.018 4.550 0.003 0.000 0.347 176 Y C -1.198 174.684 175.900 -0.030 0.000 1.000 176 Y CA -0.560 57.481 58.100 -0.098 0.000 1.051 176 Y CB 1.845 40.209 38.460 -0.160 0.000 1.259 176 Y HN 0.428 nan 8.280 nan 0.000 0.468 177 Y N 2.113 122.402 120.300 -0.019 0.000 2.338 177 Y HA 0.670 5.222 4.550 0.003 0.000 0.328 177 Y C -1.586 174.209 175.900 -0.175 0.000 0.965 177 Y CA -1.915 56.135 58.100 -0.084 0.000 1.208 177 Y CB 0.873 39.293 38.460 -0.067 0.000 1.132 177 Y HN 0.347 nan 8.280 nan 0.000 0.469 178 V N 6.540 126.166 119.914 -0.481 0.000 2.311 178 V HA 0.543 4.665 4.120 0.003 0.000 0.275 178 V C 0.528 176.055 176.094 -0.945 0.000 1.022 178 V CA -0.423 61.407 62.300 -0.783 0.000 0.830 178 V CB 1.052 32.371 31.823 -0.839 0.000 1.012 178 V HN 0.990 nan 8.190 nan 0.000 0.452 179 G N 3.567 111.789 108.800 -0.963 0.000 2.322 179 G HA2 0.522 4.484 3.960 0.003 0.000 0.309 179 G HA3 0.522 4.484 3.960 0.003 0.000 0.309 179 G C -0.503 174.222 174.900 -0.290 0.000 1.121 179 G CA -0.304 44.436 45.100 -0.600 0.000 0.886 179 G HN 0.702 nan 8.290 nan 0.000 0.447 180 E N 1.263 121.385 120.200 -0.130 0.000 2.191 180 E HA 0.433 4.785 4.350 0.003 0.000 0.278 180 E C -0.749 175.809 176.600 -0.068 0.000 0.972 180 E CA -0.680 55.769 56.400 0.081 0.000 0.804 180 E CB 1.259 31.148 29.700 0.314 0.000 1.110 180 E HN 0.346 nan 8.360 nan 0.000 0.394 181 Q N 3.402 123.094 119.800 -0.180 0.000 2.321 181 Q HA 0.213 4.555 4.340 0.003 0.000 0.270 181 Q C -1.825 173.896 176.000 -0.464 0.000 1.032 181 Q CA -0.825 54.739 55.803 -0.398 0.000 0.784 181 Q CB 1.353 29.673 28.738 -0.696 0.000 1.264 181 Q HN 0.531 nan 8.270 nan 0.000 0.448 182 D N 3.298 123.483 120.400 -0.358 0.000 2.249 182 D HA 0.318 4.960 4.640 0.003 0.000 0.246 182 D C -0.776 175.295 176.300 -0.381 0.000 1.114 182 D CA -0.142 53.668 54.000 -0.317 0.000 0.854 182 D CB 0.475 41.191 40.800 -0.140 0.000 1.132 182 D HN 0.214 nan 8.370 nan 0.000 0.461 183 F N 0.943 120.717 119.950 -0.294 0.000 2.507 183 F HA 0.385 4.914 4.527 0.003 0.000 0.327 183 F C -0.441 175.100 175.800 -0.431 0.000 1.068 183 F CA -1.074 56.807 58.000 -0.199 0.000 0.965 183 F CB 1.523 40.418 39.000 -0.174 0.000 1.192 183 F HN 0.191 nan 8.300 nan 0.000 0.476 184 Y N 1.525 121.996 120.300 0.285 0.000 2.681 184 Y HA 0.486 5.038 4.550 0.003 0.000 0.347 184 Y C -0.673 175.338 175.900 0.184 0.000 1.029 184 Y CA -0.981 57.240 58.100 0.202 0.000 1.279 184 Y CB 1.008 39.553 38.460 0.142 0.000 1.096 184 Y HN 0.138 nan 8.280 nan 0.000 0.580 185 V N 4.566 124.646 119.914 0.277 0.000 2.406 185 V HA 0.358 4.480 4.120 0.003 0.000 0.272 185 V C -2.124 174.203 176.094 0.388 0.000 1.043 185 V CA -2.280 60.178 62.300 0.263 0.000 0.915 185 V CB 1.214 33.078 31.823 0.069 0.000 0.988 185 V HN 0.410 nan 8.190 nan 0.000 0.466 186 P HA 0.299 nan 4.420 nan 0.000 0.269 186 P C -0.427 177.031 177.300 0.262 0.000 1.215 186 P CA -0.093 63.180 63.100 0.289 0.000 0.780 186 P CB 0.599 32.496 31.700 0.328 0.000 0.898 187 R N 1.208 121.779 120.500 0.119 0.000 2.807 187 R HA 0.357 4.698 4.340 0.003 0.000 0.276 187 R C -0.217 176.077 176.300 -0.010 0.000 0.979 187 R CA -0.837 55.253 56.100 -0.018 0.000 0.928 187 R CB 1.302 31.503 30.300 -0.164 0.000 1.191 187 R HN 0.509 nan 8.270 nan 0.000 0.471 188 D N -0.361 120.013 120.400 -0.043 0.000 2.447 188 D HA -0.049 4.593 4.640 0.003 0.000 0.265 188 D C 0.637 176.913 176.300 -0.039 0.000 1.250 188 D CA -0.504 53.477 54.000 -0.031 0.000 1.046 188 D CB 0.419 41.195 40.800 -0.039 0.000 1.095 188 D HN 0.634 nan 8.370 nan 0.000 0.555 189 E N -1.065 119.117 120.200 -0.029 0.000 2.472 189 E HA -0.153 4.199 4.350 0.003 0.000 0.200 189 E C 0.519 177.096 176.600 -0.039 0.000 1.046 189 E CA 0.502 56.885 56.400 -0.029 0.000 0.871 189 E CB -0.421 29.268 29.700 -0.019 0.000 0.806 189 E HN 0.252 nan 8.360 nan 0.000 0.533 190 N N 0.378 119.049 118.700 -0.048 0.000 2.336 190 N HA 0.058 4.800 4.740 0.003 0.000 0.189 190 N C 0.939 176.403 175.510 -0.077 0.000 1.113 190 N CA 0.864 53.883 53.050 -0.052 0.000 0.858 190 N CB 1.247 39.707 38.487 -0.045 0.000 0.970 190 N HN 0.445 nan 8.380 nan 0.000 0.471 191 G N 0.676 109.414 108.800 -0.103 0.000 2.157 191 G HA2 -0.262 3.700 3.960 0.003 0.000 0.239 191 G HA3 -0.262 3.700 3.960 0.003 0.000 0.239 191 G C -0.029 174.717 174.900 -0.257 0.000 0.982 191 G CA -0.035 44.966 45.100 -0.165 0.000 0.650 191 G HN 0.198 nan 8.290 nan 0.000 0.527 192 K N 0.229 120.516 120.400 -0.187 0.000 2.205 192 K HA 0.597 4.919 4.320 0.003 0.000 0.279 192 K C 0.203 176.695 176.600 -0.180 0.000 1.027 192 K CA -0.621 55.561 56.287 -0.175 0.000 0.932 192 K CB 0.313 32.771 32.500 -0.070 0.000 1.032 192 K HN 0.271 nan 8.250 nan 0.000 0.466 193 Y N 1.884 122.193 120.300 0.016 0.000 2.610 193 Y HA -0.014 4.538 4.550 0.003 0.000 0.332 193 Y C 0.829 176.722 175.900 -0.010 0.000 1.201 193 Y CA 0.287 58.406 58.100 0.031 0.000 1.465 193 Y CB 0.528 39.018 38.460 0.050 0.000 1.283 193 Y HN 0.263 nan 8.280 nan 0.000 0.563 194 K N 3.760 124.242 120.400 0.136 0.000 2.118 194 K HA 0.379 4.701 4.320 0.003 0.000 0.264 194 K C -0.636 175.884 176.600 -0.134 0.000 1.000 194 K CA -0.815 55.425 56.287 -0.079 0.000 0.929 194 K CB 0.895 33.279 32.500 -0.193 0.000 1.021 194 K HN 0.509 nan 8.250 nan 0.000 0.463 195 K N 1.683 121.897 120.400 -0.310 0.000 2.259 195 K HA 0.398 4.720 4.320 0.003 0.000 0.249 195 K C -1.260 175.096 176.600 -0.406 0.000 0.942 195 K CA -0.765 55.414 56.287 -0.180 0.000 0.816 195 K CB 1.363 33.821 32.500 -0.070 0.000 1.155 195 K HN 0.391 nan 8.250 nan 0.000 0.428 196 Y N 0.065 120.465 120.300 0.168 0.000 2.545 196 Y HA 0.157 4.709 4.550 0.003 0.000 0.348 196 Y C 1.044 177.090 175.900 0.243 0.000 1.002 196 Y CA -0.795 57.407 58.100 0.169 0.000 1.039 196 Y CB 1.942 40.481 38.460 0.130 0.000 1.271 196 Y HN 0.637 nan 8.280 nan 0.000 0.467 197 E N 1.467 121.829 120.200 0.270 0.000 2.046 197 E HA 0.112 4.464 4.350 0.003 0.000 0.190 197 E C 0.030 176.730 176.600 0.168 0.000 0.982 197 E CA 0.990 57.509 56.400 0.198 0.000 0.800 197 E CB 0.218 29.986 29.700 0.115 0.000 0.756 197 E HN 0.542 nan 8.360 nan 0.000 0.449 198 A N 0.313 123.137 122.820 0.006 0.000 2.413 198 A HA 0.414 4.736 4.320 0.003 0.000 0.307 198 A C -2.204 175.105 177.584 -0.458 0.000 1.087 198 A CA -1.534 50.409 52.037 -0.157 0.000 0.750 198 A CB 0.952 19.935 19.000 -0.029 0.000 1.296 198 A HN -0.190 nan 8.150 nan 0.000 0.423 199 P HA -0.161 nan 4.420 nan 0.000 0.215 199 P C 1.680 179.030 177.300 0.083 0.000 1.157 199 P CA 2.339 65.272 63.100 -0.278 0.000 0.874 199 P CB 0.151 31.825 31.700 -0.043 0.000 0.790 200 G N -0.275 108.595 108.800 0.117 0.000 2.450 200 G HA2 -0.257 3.705 3.960 0.003 0.000 0.220 200 G HA3 -0.257 3.705 3.960 0.003 0.000 0.220 200 G C 1.132 176.003 174.900 -0.048 0.000 1.130 200 G CA 0.901 46.043 45.100 0.070 0.000 0.760 200 G HN 0.192 nan 8.290 nan 0.000 0.557 201 D N 0.970 121.335 120.400 -0.059 0.000 2.221 201 D HA -0.044 4.598 4.640 0.003 0.000 0.204 201 D C 2.537 178.708 176.300 -0.215 0.000 0.982 201 D CA 1.188 55.169 54.000 -0.032 0.000 0.857 201 D CB -0.199 40.671 40.800 0.116 0.000 0.934 201 D HN 0.382 nan 8.370 nan 0.000 0.475 202 A N -0.663 121.847 122.820 -0.516 0.000 2.275 202 A HA -0.008 4.314 4.320 0.003 0.000 0.212 202 A C 1.735 179.063 177.584 -0.427 0.000 1.201 202 A CA -0.159 51.301 52.037 -0.962 0.000 0.843 202 A CB -0.475 17.803 19.000 -1.202 0.000 0.873 202 A HN 0.184 nan 8.150 nan 0.000 0.492 203 Y N 1.150 121.179 120.300 -0.451 0.000 2.053 203 Y HA -0.297 4.255 4.550 0.003 0.000 0.277 203 Y C 2.266 177.909 175.900 -0.429 0.000 1.159 203 Y CA 2.587 60.287 58.100 -0.667 0.000 1.125 203 Y CB -0.133 37.796 38.460 -0.885 0.000 0.969 203 Y HN 0.478 nan 8.280 nan 0.000 0.492 204 E N -0.430 119.697 120.200 -0.122 0.000 2.051 204 E HA -0.231 4.121 4.350 0.003 0.000 0.192 204 E C 1.834 178.355 176.600 -0.132 0.000 0.991 204 E CA 1.358 57.699 56.400 -0.097 0.000 0.799 204 E CB -0.195 29.500 29.700 -0.008 0.000 0.748 204 E HN 0.536 nan 8.360 nan 0.000 0.449 205 D N -0.101 120.245 120.400 -0.089 0.000 2.144 205 D HA -0.111 4.531 4.640 0.003 0.000 0.199 205 D C 1.953 178.229 176.300 -0.040 0.000 0.984 205 D CA 1.260 55.253 54.000 -0.011 0.000 0.834 205 D CB -0.392 40.475 40.800 0.111 0.000 0.955 205 D HN 0.103 nan 8.370 nan 0.000 0.465 206 T N 0.293 114.767 114.554 -0.133 0.000 2.777 206 T HA -0.065 4.287 4.350 0.003 0.000 0.266 206 T C 2.243 176.854 174.700 -0.149 0.000 1.040 206 T CA 0.571 62.623 62.100 -0.081 0.000 1.141 206 T CB -0.263 68.572 68.868 -0.054 0.000 0.868 206 T HN -0.027 nan 8.240 nan 0.000 0.444 207 V N 1.777 121.489 119.914 -0.336 0.000 2.490 207 V HA -0.172 3.949 4.120 0.003 0.000 0.250 207 V C 2.487 178.486 176.094 -0.158 0.000 1.061 207 V CA 1.595 63.709 62.300 -0.311 0.000 1.064 207 V CB -0.554 31.015 31.823 -0.422 0.000 0.670 207 V HN 0.465 nan 8.190 nan 0.000 0.461 208 K N 0.098 120.436 120.400 -0.103 0.000 2.057 208 K HA -0.161 4.161 4.320 0.003 0.000 0.207 208 K C 2.019 178.617 176.600 -0.003 0.000 1.049 208 K CA 1.726 57.989 56.287 -0.040 0.000 0.931 208 K CB -0.153 32.339 32.500 -0.013 0.000 0.714 208 K HN 0.346 nan 8.250 nan 0.000 0.440 209 V N 1.434 121.368 119.914 0.033 0.000 2.358 209 V HA -0.250 3.872 4.120 0.003 0.000 0.246 209 V C 2.364 178.517 176.094 0.099 0.000 1.047 209 V CA 1.848 64.220 62.300 0.120 0.000 1.035 209 V CB -0.397 31.559 31.823 0.222 0.000 0.658 209 V HN 0.379 nan 8.190 nan 0.000 0.452 210 M N -0.586 118.960 119.600 -0.090 0.000 2.108 210 M HA -0.197 4.285 4.480 0.003 0.000 0.261 210 M C 2.352 178.526 176.300 -0.211 0.000 1.066 210 M CA 1.849 56.896 55.300 -0.421 0.000 1.107 210 M CB -0.478 31.845 32.600 -0.461 0.000 1.356 210 M HN 0.159 nan 8.290 nan 0.000 0.406 211 R N -0.264 120.173 120.500 -0.105 0.000 2.241 211 R HA -0.093 4.248 4.340 0.003 0.000 0.224 211 R C 2.098 178.395 176.300 -0.006 0.000 1.101 211 R CA 1.664 57.732 56.100 -0.053 0.000 0.995 211 R CB -0.606 29.671 30.300 -0.040 0.000 0.870 211 R HN 0.535 nan 8.270 nan 0.000 0.463 212 T N -1.803 112.769 114.554 0.030 0.000 3.118 212 T HA 0.076 4.428 4.350 0.003 0.000 0.260 212 T C 1.085 175.836 174.700 0.085 0.000 1.139 212 T CA 0.127 62.263 62.100 0.061 0.000 1.085 212 T CB -0.142 68.778 68.868 0.086 0.000 0.934 212 T HN 0.280 nan 8.240 nan 0.000 0.518 213 L N 0.260 121.540 121.223 0.095 0.000 4.179 213 L HA -0.145 4.197 4.340 0.003 0.000 0.418 213 L C -0.476 176.526 176.870 0.220 0.000 1.168 213 L CA 0.642 55.565 54.840 0.138 0.000 0.972 213 L CB -2.827 39.279 42.059 0.078 0.000 2.005 213 L HN 0.391 nan 8.230 nan 0.000 0.935 214 T N 0.696 115.412 114.554 0.269 0.000 2.912 214 T HA 0.415 4.767 4.350 0.003 0.000 0.326 214 T C -2.125 172.659 174.700 0.141 0.000 1.080 214 T CA -1.003 61.202 62.100 0.174 0.000 1.000 214 T CB 1.858 70.788 68.868 0.103 0.000 1.008 214 T HN -0.006 nan 8.240 nan 0.000 0.473 215 P HA 0.123 nan 4.420 nan 0.000 0.271 215 P C 1.028 178.209 177.300 -0.198 0.000 1.218 215 P CA -0.220 62.558 63.100 -0.537 0.000 0.780 215 P CB 0.851 32.200 31.700 -0.585 0.000 0.901 216 T N -1.205 113.282 114.554 -0.112 0.000 3.043 216 T HA 0.026 4.378 4.350 0.003 0.000 0.263 216 T C 0.237 174.823 174.700 -0.191 0.000 1.094 216 T CA 0.820 62.928 62.100 0.014 0.000 1.127 216 T CB -0.491 68.549 68.868 0.287 0.000 0.905 216 T HN 0.521 nan 8.240 nan 0.000 0.490 217 H N -0.797 118.201 119.070 -0.120 0.000 2.894 217 H HA 0.702 5.260 4.556 0.003 0.000 0.367 217 H C -1.533 173.703 175.328 -0.154 0.000 1.144 217 H CA -0.880 55.108 56.048 -0.100 0.000 1.180 217 H CB 2.255 32.002 29.762 -0.024 0.000 1.758 217 H HN 0.019 nan 8.280 nan 0.000 0.541 218 V N 3.236 123.104 119.914 -0.077 0.000 2.447 218 V HA 0.502 4.624 4.120 0.003 0.000 0.292 218 V C -0.515 175.424 176.094 -0.258 0.000 1.021 218 V CA -0.745 61.443 62.300 -0.187 0.000 0.850 218 V CB 1.316 33.014 31.823 -0.207 0.000 1.005 218 V HN 0.685 nan 8.190 nan 0.000 0.426 219 V N 1.229 120.997 119.914 -0.243 0.000 3.102 219 V HA 0.794 4.916 4.120 0.003 0.000 0.312 219 V C -1.235 174.754 176.094 -0.174 0.000 1.135 219 V CA -0.850 61.289 62.300 -0.267 0.000 1.022 219 V CB 2.559 34.342 31.823 -0.067 0.000 1.056 219 V HN 0.405 nan 8.190 nan 0.000 0.436 220 F N 1.123 120.990 119.950 -0.138 0.000 2.443 220 F HA 0.577 5.106 4.527 0.003 0.000 0.335 220 F C 1.169 176.862 175.800 -0.179 0.000 1.104 220 F CA -0.846 57.042 58.000 -0.187 0.000 1.013 220 F CB 0.704 39.599 39.000 -0.176 0.000 1.136 220 F HN 0.927 nan 8.300 nan 0.000 0.470 221 N N 1.479 120.163 118.700 -0.027 0.000 2.721 221 N HA -0.239 4.503 4.740 0.003 0.000 0.249 221 N C 1.037 176.536 175.510 -0.019 0.000 1.072 221 N CA 0.583 53.587 53.050 -0.077 0.000 0.710 221 N CB -0.662 37.770 38.487 -0.093 0.000 0.993 221 N HN 1.173 nan 8.380 nan 0.000 0.547 222 G N -1.979 106.825 108.800 0.006 0.000 2.184 222 G HA2 -0.076 3.886 3.960 0.003 0.000 0.264 222 G HA3 -0.076 3.886 3.960 0.003 0.000 0.264 222 G C 0.003 174.974 174.900 0.118 0.000 0.975 222 G CA 0.763 45.920 45.100 0.094 0.000 0.642 222 G HN 1.324 nan 8.290 nan 0.000 0.536 223 A N -1.590 121.259 122.820 0.048 0.000 2.608 223 A HA 0.751 5.073 4.320 0.003 0.000 0.292 223 A C -0.207 177.364 177.584 -0.021 0.000 1.066 223 A CA 0.086 52.131 52.037 0.013 0.000 0.676 223 A CB 0.996 19.983 19.000 -0.020 0.000 1.277 223 A HN 1.428 nan 8.150 nan 0.000 0.413 224 V N 1.433 121.332 119.914 -0.024 0.000 2.599 224 V HA 0.394 4.516 4.120 0.003 0.000 0.300 224 V C 1.714 177.774 176.094 -0.058 0.000 1.034 224 V CA 1.987 64.255 62.300 -0.052 0.000 1.115 224 V CB 0.528 32.338 31.823 -0.021 0.000 0.934 224 V HN 2.476 nan 8.190 nan 0.000 0.485 225 G N 3.931 112.680 108.800 -0.086 0.000 2.166 225 G HA2 -0.277 3.685 3.960 0.003 0.000 0.260 225 G HA3 -0.277 3.685 3.960 0.003 0.000 0.260 225 G C 1.013 175.870 174.900 -0.071 0.000 0.986 225 G CA 0.611 45.659 45.100 -0.086 0.000 0.683 225 G HN 1.412 nan 8.290 nan 0.000 0.527 226 A N -0.652 122.137 122.820 -0.052 0.000 2.019 226 A HA 0.311 4.633 4.320 0.003 0.000 0.219 226 A C 1.890 179.435 177.584 -0.065 0.000 1.164 226 A CA 1.612 53.624 52.037 -0.042 0.000 0.644 226 A CB -0.112 18.872 19.000 -0.026 0.000 0.805 226 A HN 0.946 nan 8.150 nan 0.000 0.449 227 L N 0.648 121.822 121.223 -0.082 0.000 3.062 227 L HA 0.202 4.544 4.340 0.003 0.000 0.255 227 L C 0.419 177.188 176.870 -0.169 0.000 1.274 227 L CA -0.018 54.734 54.840 -0.145 0.000 1.047 227 L CB -0.017 41.930 42.059 -0.188 0.000 1.402 227 L HN 0.438 nan 8.230 nan 0.000 0.550 228 T N -4.384 110.075 114.554 -0.158 0.000 2.858 228 T HA 0.805 5.157 4.350 0.003 0.000 0.285 228 T C 0.776 175.458 174.700 -0.029 0.000 1.052 228 T CA 0.061 62.034 62.100 -0.212 0.000 1.009 228 T CB 2.444 71.045 68.868 -0.446 0.000 1.241 228 T HN 0.262 nan 8.240 nan 0.000 0.542 229 G N 1.213 110.075 108.800 0.102 0.000 2.591 229 G HA2 -0.306 3.656 3.960 0.003 0.000 0.298 229 G HA3 -0.306 3.656 3.960 0.003 0.000 0.298 229 G C 0.422 175.364 174.900 0.070 0.000 1.195 229 G CA 0.678 45.838 45.100 0.100 0.000 0.989 229 G HN 0.815 nan 8.290 nan 0.000 0.551 230 D N 1.293 121.720 120.400 0.045 0.000 2.371 230 D HA 0.053 4.695 4.640 0.003 0.000 0.221 230 D C 1.870 178.191 176.300 0.034 0.000 0.986 230 D CA 1.041 55.065 54.000 0.040 0.000 0.899 230 D CB 0.028 40.849 40.800 0.034 0.000 0.902 230 D HN 0.549 nan 8.370 nan 0.000 0.530 231 K N 0.202 120.611 120.400 0.014 0.000 2.514 231 K HA 0.355 4.677 4.320 0.003 0.000 0.207 231 K C 0.258 176.812 176.600 -0.076 0.000 1.035 231 K CA -0.318 55.966 56.287 -0.005 0.000 1.113 231 K CB 1.456 33.950 32.500 -0.011 0.000 0.846 231 K HN -0.080 nan 8.250 nan 0.000 0.491 232 A N 1.293 124.080 122.820 -0.054 0.000 2.425 232 A HA 0.256 4.577 4.320 0.003 0.000 0.242 232 A C 0.280 177.711 177.584 -0.254 0.000 1.077 232 A CA -0.083 51.883 52.037 -0.119 0.000 0.781 232 A CB 0.133 19.149 19.000 0.025 0.000 1.020 232 A HN 0.238 nan 8.150 nan 0.000 0.494 233 M N 1.058 120.306 119.600 -0.587 0.000 2.227 233 M HA 0.392 4.873 4.480 0.003 0.000 0.316 233 M C 0.739 176.831 176.300 -0.346 0.000 1.144 233 M CA 0.187 54.990 55.300 -0.829 0.000 1.121 233 M CB 1.140 32.587 32.600 -1.922 0.000 1.440 233 M HN 0.885 nan 8.290 nan 0.000 0.473 234 T N -1.081 113.461 114.554 -0.019 0.000 2.916 234 T HA 0.960 5.312 4.350 0.003 0.000 0.292 234 T C -0.914 173.893 174.700 0.179 0.000 1.064 234 T CA -0.837 61.332 62.100 0.115 0.000 1.011 234 T CB 2.077 71.015 68.868 0.117 0.000 1.152 234 T HN 0.918 nan 8.240 nan 0.000 0.510 235 A N 0.145 122.955 122.820 -0.018 0.000 2.540 235 A HA 0.946 5.268 4.320 0.003 0.000 0.291 235 A C -1.317 176.179 177.584 -0.147 0.000 1.083 235 A CA -0.662 51.303 52.037 -0.121 0.000 0.650 235 A CB 0.710 19.436 19.000 -0.458 0.000 1.292 235 A HN 1.873 nan 8.150 nan 0.000 0.435 236 A N -0.383 122.381 122.820 -0.093 0.000 2.454 236 A HA 0.720 5.042 4.320 0.003 0.000 0.302 236 A C -0.440 177.147 177.584 0.005 0.000 1.079 236 A CA -0.494 51.524 52.037 -0.031 0.000 0.731 236 A CB 1.044 20.051 19.000 0.011 0.000 1.299 236 A HN 1.717 nan 8.150 nan 0.000 0.413 237 V N 1.392 121.332 119.914 0.043 0.000 2.694 237 V HA 0.371 4.493 4.120 0.003 0.000 0.306 237 V C 1.630 177.755 176.094 0.051 0.000 1.054 237 V CA 2.252 64.598 62.300 0.078 0.000 1.161 237 V CB 0.383 32.247 31.823 0.070 0.000 0.916 237 V HN 2.163 nan 8.190 nan 0.000 0.490 238 G N 3.535 112.360 108.800 0.042 0.000 2.234 238 G HA2 -0.230 3.732 3.960 0.003 0.000 0.235 238 G HA3 -0.230 3.732 3.960 0.003 0.000 0.235 238 G C 0.212 175.123 174.900 0.019 0.000 0.997 238 G CA 0.265 45.375 45.100 0.016 0.000 0.623 238 G HN 0.704 nan 8.290 nan 0.000 0.514 239 E N 1.090 121.316 120.200 0.045 0.000 2.331 239 E HA 0.488 4.840 4.350 0.003 0.000 0.272 239 E C 0.070 176.682 176.600 0.020 0.000 1.036 239 E CA -0.383 56.044 56.400 0.044 0.000 0.864 239 E CB 0.372 30.108 29.700 0.061 0.000 1.035 239 E HN 0.319 nan 8.360 nan 0.000 0.408 240 K N 2.498 122.870 120.400 -0.045 0.000 2.211 240 K HA 0.367 4.689 4.320 0.003 0.000 0.275 240 K C -1.134 175.310 176.600 -0.260 0.000 1.024 240 K CA -0.616 55.529 56.287 -0.237 0.000 0.887 240 K CB 1.688 34.068 32.500 -0.200 0.000 1.084 240 K HN 0.181 nan 8.250 nan 0.000 0.463 241 V N 4.055 123.765 119.914 -0.339 0.000 2.656 241 V HA 0.344 4.466 4.120 0.003 0.000 0.307 241 V C -0.942 174.988 176.094 -0.273 0.000 1.051 241 V CA -1.068 61.136 62.300 -0.160 0.000 0.893 241 V CB 1.753 33.666 31.823 0.151 0.000 0.999 241 V HN 0.556 nan 8.190 nan 0.000 0.426 242 L N 5.761 126.835 121.223 -0.248 0.000 2.296 242 L HA 0.648 4.990 4.340 0.003 0.000 0.286 242 L C -0.621 176.228 176.870 -0.035 0.000 1.023 242 L CA 0.159 54.896 54.840 -0.172 0.000 0.812 242 L CB 1.143 42.925 42.059 -0.462 0.000 1.223 242 L HN 0.563 nan 8.230 nan 0.000 0.421 243 I N 6.149 126.781 120.570 0.104 0.000 2.405 243 I HA 0.300 4.472 4.170 0.003 0.000 0.280 243 I C -0.612 175.640 176.117 0.225 0.000 1.027 243 I CA -0.734 60.665 61.300 0.166 0.000 1.161 243 I CB 1.517 39.617 38.000 0.166 0.000 1.300 243 I HN 0.235 nan 8.210 nan 0.000 0.463 244 V N 5.685 125.714 119.914 0.191 0.000 2.498 244 V HA 0.224 4.346 4.120 0.003 0.000 0.279 244 V C -0.356 175.944 176.094 0.344 0.000 1.048 244 V CA -0.271 62.172 62.300 0.237 0.000 0.967 244 V CB 1.112 33.017 31.823 0.136 0.000 0.988 244 V HN 0.632 nan 8.190 nan 0.000 0.473 245 H N 2.580 121.803 119.070 0.254 0.000 2.667 245 H HA 0.671 5.229 4.556 0.003 0.000 0.353 245 H C -0.327 175.114 175.328 0.187 0.000 1.072 245 H CA -0.172 56.005 56.048 0.215 0.000 1.214 245 H CB 1.669 31.584 29.762 0.254 0.000 1.600 245 H HN 0.807 nan 8.280 nan 0.000 0.527 246 S N 4.415 120.306 115.700 0.318 0.000 2.599 246 S HA 0.490 4.962 4.470 0.003 0.000 0.287 246 S C -1.281 173.422 174.600 0.172 0.000 1.105 246 S CA -0.940 57.402 58.200 0.237 0.000 0.899 246 S CB 2.523 65.842 63.200 0.198 0.000 1.100 246 S HN 0.599 nan 8.310 nan 0.000 0.482 247 Q N 0.341 120.195 119.800 0.090 0.000 2.444 247 Q HA 0.476 4.818 4.340 0.003 0.000 0.239 247 Q C 0.012 176.009 176.000 -0.006 0.000 0.853 247 Q CA -0.248 55.576 55.803 0.035 0.000 0.856 247 Q CB 1.577 30.336 28.738 0.035 0.000 1.413 247 Q HN 0.987 nan 8.270 nan 0.000 0.437 248 A N 3.062 125.857 122.820 -0.041 0.000 2.119 248 A HA -0.036 4.286 4.320 0.003 0.000 0.216 248 A C 1.192 178.722 177.584 -0.090 0.000 1.152 248 A CA 1.619 53.608 52.037 -0.080 0.000 0.708 248 A CB 0.140 19.064 19.000 -0.127 0.000 0.805 248 A HN 0.615 nan 8.150 nan 0.000 0.460 249 N N -1.802 116.867 118.700 -0.051 0.000 2.266 249 N HA 0.132 4.874 4.740 0.003 0.000 0.217 249 N C 0.144 175.661 175.510 0.011 0.000 1.211 249 N CA 0.002 53.036 53.050 -0.027 0.000 0.881 249 N CB 0.523 39.004 38.487 -0.009 0.000 1.153 249 N HN 0.365 nan 8.380 nan 0.000 0.489 250 R N 0.184 120.688 120.500 0.007 0.000 2.668 250 R HA 0.257 4.599 4.340 0.003 0.000 0.272 250 R C -1.474 174.809 176.300 -0.027 0.000 1.019 250 R CA -0.623 55.488 56.100 0.018 0.000 0.894 250 R CB 0.894 31.226 30.300 0.053 0.000 1.228 250 R HN -0.020 nan 8.270 nan 0.000 0.460 251 D N 1.295 121.674 120.400 -0.034 0.000 2.419 251 D HA 0.095 4.737 4.640 0.003 0.000 0.236 251 D C -0.153 176.052 176.300 -0.157 0.000 1.165 251 D CA 0.835 54.737 54.000 -0.163 0.000 0.882 251 D CB 1.300 42.097 40.800 -0.004 0.000 1.201 251 D HN 0.468 nan 8.370 nan 0.000 0.443 252 T N -0.534 113.827 114.554 -0.321 0.000 2.843 252 T HA 0.590 4.942 4.350 0.003 0.000 0.302 252 T C -1.526 173.008 174.700 -0.277 0.000 1.232 252 T CA -1.013 60.965 62.100 -0.203 0.000 1.009 252 T CB 1.065 69.860 68.868 -0.122 0.000 1.254 252 T HN 0.526 nan 8.240 nan 0.000 0.504 253 R N 1.953 122.343 120.500 -0.184 0.000 2.734 253 R HA 0.402 4.744 4.340 0.003 0.000 0.268 253 R C -3.236 172.834 176.300 -0.383 0.000 1.785 253 R CA -1.792 54.214 56.100 -0.157 0.000 1.461 253 R CB 0.769 31.111 30.300 0.070 0.000 1.308 253 R HN 0.319 nan 8.270 nan 0.000 0.586 254 P HA 0.035 nan 4.420 nan 0.000 0.269 254 P C -1.067 175.474 177.300 -1.265 0.000 1.209 254 P CA 0.108 62.568 63.100 -1.066 0.000 0.776 254 P CB 0.457 31.442 31.700 -1.192 0.000 0.876 255 H N 1.598 120.068 119.070 -1.000 0.000 2.947 255 H HA 0.508 5.066 4.556 0.003 0.000 0.354 255 H C -1.768 173.379 175.328 -0.300 0.000 1.085 255 H CA -0.878 54.798 56.048 -0.621 0.000 1.253 255 H CB 0.759 30.427 29.762 -0.157 0.000 1.757 255 H HN 0.174 nan 8.280 nan 0.000 0.523 256 L N 6.576 127.509 121.223 -0.484 0.000 2.259 256 L HA 0.377 4.719 4.340 0.003 0.000 0.288 256 L C -0.995 175.709 176.870 -0.277 0.000 1.051 256 L CA -0.484 54.305 54.840 -0.085 0.000 0.824 256 L CB 0.605 42.633 42.059 -0.051 0.000 1.206 256 L HN 0.557 nan 8.230 nan 0.000 0.429 257 V N 6.524 126.508 119.914 0.117 0.000 2.421 257 V HA 0.419 4.541 4.120 0.003 0.000 0.271 257 V C 1.347 177.540 176.094 0.164 0.000 1.031 257 V CA 0.827 63.262 62.300 0.225 0.000 1.032 257 V CB -0.119 31.898 31.823 0.324 0.000 1.009 257 V HN 1.072 nan 8.190 nan 0.000 0.477 258 G N 3.514 112.345 108.800 0.052 0.000 2.195 258 G HA2 -0.084 3.878 3.960 0.003 0.000 0.224 258 G HA3 -0.084 3.878 3.960 0.003 0.000 0.224 258 G C 0.378 175.327 174.900 0.081 0.000 0.990 258 G CA 0.008 45.102 45.100 -0.011 0.000 0.639 258 G HN 1.284 nan 8.290 nan 0.000 0.514 259 G N -1.360 107.387 108.800 -0.088 0.000 3.243 259 G HA2 0.783 4.745 3.960 0.003 0.000 0.248 259 G HA3 0.783 4.745 3.960 0.003 0.000 0.248 259 G C -0.869 173.439 174.900 -0.987 0.000 1.267 259 G CA -0.173 44.674 45.100 -0.423 0.000 0.906 259 G HN 0.623 nan 8.290 nan 0.000 0.592 260 H N -2.624 115.919 119.070 -0.878 0.000 2.933 260 H HA 0.550 5.108 4.556 0.003 0.000 0.310 260 H C -0.177 174.857 175.328 -0.490 0.000 1.351 260 H CA -0.196 55.602 56.048 -0.417 0.000 1.137 260 H CB 1.752 31.417 29.762 -0.162 0.000 1.853 260 H HN 0.802 nan 8.280 nan 0.000 0.539 261 G N 0.217 108.951 108.800 -0.110 0.000 2.547 261 G HA2 0.160 4.121 3.960 0.003 0.000 0.327 261 G HA3 0.160 4.121 3.960 0.003 0.000 0.327 261 G C -0.248 174.514 174.900 -0.231 0.000 1.118 261 G CA -0.391 44.444 45.100 -0.442 0.000 1.022 261 G HN 0.573 nan 8.290 nan 0.000 0.464 262 D N 1.154 121.531 120.400 -0.039 0.000 2.117 262 D HA -0.062 4.580 4.640 0.003 0.000 0.197 262 D C -0.111 175.757 176.300 -0.720 0.000 0.987 262 D CA 1.612 55.455 54.000 -0.262 0.000 0.829 262 D CB 0.100 40.844 40.800 -0.092 0.000 0.961 262 D HN 0.501 nan 8.370 nan 0.000 0.460 263 Y N -0.988 119.194 120.300 -0.197 0.000 2.406 263 Y HA 0.476 5.028 4.550 0.003 0.000 0.340 263 Y C -0.465 175.096 175.900 -0.565 0.000 0.975 263 Y CA -0.940 56.886 58.100 -0.457 0.000 1.056 263 Y CB 2.320 40.396 38.460 -0.640 0.000 1.210 263 Y HN -0.421 nan 8.280 nan 0.000 0.448 264 V N 2.597 122.198 119.914 -0.521 0.000 2.525 264 V HA 0.227 4.348 4.120 0.003 0.000 0.299 264 V C -1.063 174.814 176.094 -0.362 0.000 1.034 264 V CA -1.136 60.883 62.300 -0.469 0.000 0.863 264 V CB 1.647 33.097 31.823 -0.622 0.000 0.999 264 V HN 0.782 nan 8.190 nan 0.000 0.423 265 W N 4.049 125.351 121.300 0.003 0.000 2.085 265 W HA 0.349 5.011 4.660 0.003 0.000 0.392 265 W C 1.113 177.630 176.519 -0.003 0.000 0.862 265 W CA -0.262 57.106 57.345 0.038 0.000 1.542 265 W CB 0.816 30.338 29.460 0.105 0.000 1.672 265 W HN 0.838 nan 8.180 nan 0.000 0.309 266 A N 1.783 124.677 122.820 0.125 0.000 1.972 266 A HA -0.219 4.103 4.320 0.003 0.000 0.219 266 A C 2.112 179.779 177.584 0.138 0.000 1.169 266 A CA 2.400 54.529 52.037 0.155 0.000 0.635 266 A CB -0.610 18.492 19.000 0.171 0.000 0.810 266 A HN 0.478 nan 8.150 nan 0.000 0.446 267 T N -4.522 110.096 114.554 0.107 0.000 3.088 267 T HA 0.359 4.711 4.350 0.003 0.000 0.259 267 T C 1.495 176.168 174.700 -0.045 0.000 1.122 267 T CA 1.139 63.266 62.100 0.045 0.000 1.095 267 T CB -0.114 68.777 68.868 0.038 0.000 0.930 267 T HN 1.717 nan 8.240 nan 0.000 0.508 268 G N 1.444 110.232 108.800 -0.021 0.000 2.184 268 G HA2 -0.217 3.745 3.960 0.003 0.000 0.264 268 G HA3 -0.217 3.745 3.960 0.003 0.000 0.264 268 G C -0.071 174.504 174.900 -0.541 0.000 0.975 268 G CA 0.127 45.096 45.100 -0.219 0.000 0.642 268 G HN 0.616 nan 8.290 nan 0.000 0.536 269 K N 0.174 120.371 120.400 -0.338 0.000 2.265 269 K HA 0.543 4.865 4.320 0.003 0.000 0.267 269 K C 0.745 177.243 176.600 -0.169 0.000 0.994 269 K CA -1.136 54.913 56.287 -0.398 0.000 0.860 269 K CB 0.719 33.101 32.500 -0.196 0.000 1.099 269 K HN 0.152 nan 8.250 nan 0.000 0.448 270 F N 0.681 120.558 119.950 -0.121 0.000 2.451 270 F HA -0.128 4.401 4.527 0.003 0.000 0.299 270 F C 1.431 177.284 175.800 0.088 0.000 1.101 270 F CA 0.351 58.265 58.000 -0.144 0.000 1.436 270 F CB 0.089 38.918 39.000 -0.284 0.000 1.074 270 F HN 0.431 nan 8.300 nan 0.000 0.553 271 N N -0.447 118.385 118.700 0.220 0.000 2.467 271 N HA -0.007 4.735 4.740 0.003 0.000 0.184 271 N C 0.071 175.685 175.510 0.172 0.000 1.106 271 N CA 0.526 53.683 53.050 0.178 0.000 0.892 271 N CB -0.041 38.519 38.487 0.123 0.000 0.969 271 N HN -0.007 nan 8.380 nan 0.000 0.454 272 T N 3.027 117.705 114.554 0.205 0.000 2.733 272 T HA 0.312 4.664 4.350 0.003 0.000 0.294 272 T C -2.502 172.346 174.700 0.247 0.000 0.956 272 T CA -1.340 60.867 62.100 0.177 0.000 0.987 272 T CB 1.839 70.792 68.868 0.141 0.000 0.920 272 T HN -0.046 nan 8.240 nan 0.000 0.470 273 P HA 0.097 nan 4.420 nan 0.000 0.265 273 P C -2.319 174.978 177.300 -0.005 0.000 1.187 273 P CA -0.962 62.205 63.100 0.111 0.000 0.766 273 P CB -0.250 31.484 31.700 0.056 0.000 0.820 274 P HA 0.130 nan 4.420 nan 0.000 0.275 274 P C -0.565 176.567 177.300 -0.279 0.000 1.228 274 P CA -0.017 62.763 63.100 -0.533 0.000 0.786 274 P CB 0.797 31.745 31.700 -1.254 0.000 0.927 275 D N 0.264 120.519 120.400 -0.241 0.000 2.358 275 D HA 0.282 4.924 4.640 0.003 0.000 0.244 275 D C 0.195 176.354 176.300 -0.235 0.000 1.163 275 D CA 0.060 53.962 54.000 -0.164 0.000 0.945 275 D CB 1.003 41.743 40.800 -0.101 0.000 1.152 275 D HN 0.206 nan 8.370 nan 0.000 0.451 276 V N -2.653 117.136 119.914 -0.209 0.000 3.040 276 V HA 0.435 4.556 4.120 0.003 0.000 0.312 276 V C -0.446 175.504 176.094 -0.239 0.000 1.115 276 V CA -0.973 61.144 62.300 -0.305 0.000 0.998 276 V CB 2.055 33.682 31.823 -0.328 0.000 1.042 276 V HN 0.505 nan 8.190 nan 0.000 0.433 277 D N 0.219 120.448 120.400 -0.285 0.000 2.837 277 D HA -0.141 4.501 4.640 0.003 0.000 0.230 277 D C 0.250 176.495 176.300 -0.091 0.000 1.152 277 D CA 1.069 54.939 54.000 -0.215 0.000 0.736 277 D CB -0.620 40.052 40.800 -0.213 0.000 1.084 277 D HN 0.804 nan 8.370 nan 0.000 0.429 278 Q N 0.104 119.878 119.800 -0.044 0.000 2.352 278 Q HA 0.098 4.440 4.340 0.003 0.000 0.260 278 Q C 1.782 177.973 176.000 0.319 0.000 0.976 278 Q CA 0.303 56.178 55.803 0.121 0.000 0.881 278 Q CB 0.919 29.727 28.738 0.116 0.000 1.235 278 Q HN 0.598 nan 8.270 nan 0.000 0.419 279 E N 0.762 121.162 120.200 0.332 0.000 2.099 279 E HA 0.047 4.399 4.350 0.003 0.000 0.191 279 E C -0.306 176.545 176.600 0.418 0.000 0.962 279 E CA 0.518 57.135 56.400 0.362 0.000 0.826 279 E CB 0.405 30.267 29.700 0.271 0.000 0.788 279 E HN 0.365 nan 8.360 nan 0.000 0.461 280 T N 1.289 116.040 114.554 0.329 0.000 3.011 280 T HA 0.381 4.733 4.350 0.003 0.000 0.303 280 T C -1.429 173.425 174.700 0.256 0.000 0.997 280 T CA -0.868 61.311 62.100 0.132 0.000 1.007 280 T CB 0.767 69.612 68.868 -0.039 0.000 1.017 280 T HN 0.348 nan 8.240 nan 0.000 0.443 281 W N 2.307 123.651 121.300 0.073 0.000 2.594 281 W HA 0.870 5.531 4.660 0.003 0.000 0.365 281 W C -1.148 175.458 176.519 0.144 0.000 1.196 281 W CA -1.450 55.949 57.345 0.089 0.000 1.258 281 W CB 0.612 30.110 29.460 0.064 0.000 1.405 281 W HN 0.500 nan 8.180 nan 0.000 0.640 282 F N 2.051 122.121 119.950 0.199 0.000 2.518 282 F HA 0.625 5.153 4.527 0.003 0.000 0.323 282 F C -1.116 174.744 175.800 0.100 0.000 1.129 282 F CA -1.734 56.308 58.000 0.070 0.000 0.920 282 F CB 0.971 40.000 39.000 0.049 0.000 1.160 282 F HN 0.251 nan 8.300 nan 0.000 0.440 283 I N 8.444 128.684 120.570 -0.550 0.000 2.410 283 I HA 0.345 4.516 4.170 0.003 0.000 0.286 283 I C -2.331 173.383 176.117 -0.671 0.000 1.009 283 I CA -2.096 58.977 61.300 -0.379 0.000 1.111 283 I CB 2.010 39.912 38.000 -0.163 0.000 1.262 283 I HN 0.377 nan 8.210 nan 0.000 0.443 284 P HA 0.103 nan 4.420 nan 0.000 0.274 284 P C 0.166 177.385 177.300 -0.134 0.000 1.231 284 P CA -0.101 62.822 63.100 -0.295 0.000 0.790 284 P CB 0.821 32.520 31.700 -0.002 0.000 0.951 285 G N 0.363 109.118 108.800 -0.075 0.000 2.305 285 G HA2 0.295 4.257 3.960 0.003 0.000 0.243 285 G HA3 0.295 4.257 3.960 0.003 0.000 0.243 285 G C 1.005 175.921 174.900 0.027 0.000 1.288 285 G CA 0.349 45.438 45.100 -0.020 0.000 0.901 285 G HN 0.899 nan 8.290 nan 0.000 0.516 286 G N -0.244 108.585 108.800 0.048 0.000 2.131 286 G HA2 0.294 4.255 3.960 0.003 0.000 0.223 286 G HA3 0.294 4.255 3.960 0.003 0.000 0.223 286 G C 0.294 175.325 174.900 0.219 0.000 0.990 286 G CA 0.652 45.849 45.100 0.162 0.000 0.671 286 G HN 2.114 nan 8.290 nan 0.000 0.521 287 A N -1.280 121.601 122.820 0.102 0.000 2.593 287 A HA 1.116 5.438 4.320 0.003 0.000 0.290 287 A C -0.142 177.470 177.584 0.046 0.000 1.126 287 A CA 0.200 52.291 52.037 0.090 0.000 0.695 287 A CB 1.177 20.205 19.000 0.046 0.000 1.290 287 A HN 2.091 nan 8.150 nan 0.000 0.414 288 A N -0.627 122.202 122.820 0.016 0.000 2.384 288 A HA 0.951 5.273 4.320 0.003 0.000 0.312 288 A C 0.099 177.695 177.584 0.019 0.000 1.113 288 A CA -0.116 51.943 52.037 0.037 0.000 0.779 288 A CB 1.591 20.591 19.000 -0.000 0.000 1.307 288 A HN 2.244 nan 8.150 nan 0.000 0.436 289 G N -1.193 107.678 108.800 0.119 0.000 2.680 289 G HA2 0.818 4.780 3.960 0.003 0.000 0.290 289 G HA3 0.818 4.780 3.960 0.003 0.000 0.290 289 G C -0.955 174.085 174.900 0.234 0.000 1.355 289 G CA -0.045 45.151 45.100 0.160 0.000 0.903 289 G HN 1.804 nan 8.290 nan 0.000 0.474 290 A N -0.923 122.069 122.820 0.287 0.000 2.455 290 A HA 0.925 5.247 4.320 0.003 0.000 0.300 290 A C -0.409 177.395 177.584 0.367 0.000 1.040 290 A CA 0.001 52.251 52.037 0.355 0.000 0.697 290 A CB 1.600 20.826 19.000 0.376 0.000 1.265 290 A HN 2.148 nan 8.150 nan 0.000 0.407 291 A N 1.248 124.218 122.820 0.250 0.000 2.355 291 A HA 0.801 5.122 4.320 0.003 0.000 0.317 291 A C -1.335 176.391 177.584 0.237 0.000 1.094 291 A CA -0.406 51.639 52.037 0.013 0.000 0.764 291 A CB 0.850 19.626 19.000 -0.373 0.000 1.230 291 A HN 1.475 nan 8.150 nan 0.000 0.448 292 F N 2.396 122.407 119.950 0.101 0.000 2.467 292 F HA 0.694 5.223 4.527 0.003 0.000 0.336 292 F C -1.303 174.597 175.800 0.168 0.000 1.123 292 F CA -0.695 57.426 58.000 0.203 0.000 0.964 292 F CB 1.413 40.616 39.000 0.337 0.000 1.136 292 F HN 0.596 nan 8.300 nan 0.000 0.447 293 Y N 3.471 123.690 120.300 -0.134 0.000 2.504 293 Y HA 0.488 5.040 4.550 0.004 0.000 0.344 293 Y C -1.114 174.603 175.900 -0.305 0.000 1.023 293 Y CA -1.067 56.914 58.100 -0.198 0.000 1.020 293 Y CB 2.065 40.259 38.460 -0.444 0.000 1.282 293 Y HN 0.533 nan 8.280 nan 0.000 0.454 294 T N 6.995 121.074 114.554 -0.792 0.000 2.756 294 T HA 0.386 4.738 4.350 0.003 0.000 0.290 294 T C -0.672 173.393 174.700 -1.059 0.000 0.985 294 T CA -0.259 61.473 62.100 -0.613 0.000 0.955 294 T CB -0.299 68.428 68.868 -0.236 0.000 0.930 294 T HN 0.366 nan 8.240 nan 0.000 0.451 295 F N 2.422 122.003 119.950 -0.615 0.000 2.529 295 F HA 0.124 4.653 4.527 0.003 0.000 0.365 295 F C 1.834 177.495 175.800 -0.232 0.000 1.102 295 F CA 0.263 58.012 58.000 -0.418 0.000 1.271 295 F CB 0.784 39.661 39.000 -0.206 0.000 1.120 295 F HN 0.601 nan 8.300 nan 0.000 0.579 296 Q N 1.034 120.865 119.800 0.052 0.000 2.280 296 Q HA 0.164 4.506 4.340 0.003 0.000 0.244 296 Q C -0.293 175.729 176.000 0.037 0.000 0.847 296 Q CA 0.102 55.917 55.803 0.020 0.000 0.945 296 Q CB 1.048 29.774 28.738 -0.019 0.000 1.115 296 Q HN 0.572 nan 8.270 nan 0.000 0.513 297 Q N 1.070 120.981 119.800 0.185 0.000 2.372 297 Q HA 0.441 4.783 4.340 0.003 0.000 0.273 297 Q C -2.590 173.617 176.000 0.346 0.000 1.078 297 Q CA -1.876 53.988 55.803 0.102 0.000 0.806 297 Q CB 2.732 31.420 28.738 -0.084 0.000 1.332 297 Q HN -0.016 nan 8.270 nan 0.000 0.435 298 P HA 0.569 nan 4.420 nan 0.000 0.279 298 P C -0.103 177.428 177.300 0.384 0.000 1.276 298 P CA 0.144 63.440 63.100 0.326 0.000 0.801 298 P CB 1.319 33.178 31.700 0.265 0.000 1.127 299 G N -0.519 108.459 108.800 0.296 0.000 2.353 299 G HA2 -0.028 3.934 3.960 0.003 0.000 0.615 299 G HA3 -0.028 3.934 3.960 0.003 0.000 0.615 299 G C -1.563 173.482 174.900 0.240 0.000 1.280 299 G CA -0.585 44.642 45.100 0.212 0.000 1.000 299 G HN 0.683 nan 8.290 nan 0.000 0.516 300 I N 0.342 120.986 120.570 0.123 0.000 2.365 300 I HA 0.698 4.870 4.170 0.003 0.000 0.291 300 I C -0.619 175.590 176.117 0.153 0.000 1.004 300 I CA -1.016 60.370 61.300 0.144 0.000 1.311 300 I CB 0.520 38.507 38.000 -0.021 0.000 1.401 300 I HN 0.494 nan 8.210 nan 0.000 0.491 301 Y N 5.614 126.009 120.300 0.159 0.000 2.487 301 Y HA 0.701 5.252 4.550 0.003 0.000 0.337 301 Y C 0.382 176.455 175.900 0.288 0.000 1.076 301 Y CA -0.747 57.497 58.100 0.240 0.000 1.115 301 Y CB 1.849 40.520 38.460 0.352 0.000 1.235 301 Y HN 0.585 nan 8.280 nan 0.000 0.468 302 A N 1.748 124.853 122.820 0.475 0.000 2.320 302 A HA 0.667 4.988 4.320 0.003 0.000 0.334 302 A C -2.145 175.780 177.584 0.567 0.000 1.147 302 A CA -0.586 51.778 52.037 0.546 0.000 0.820 302 A CB 0.654 19.942 19.000 0.480 0.000 1.218 302 A HN 0.698 nan 8.150 nan 0.000 0.482 303 Y N 1.769 122.310 120.300 0.402 0.000 2.329 303 Y HA 0.524 5.076 4.550 0.003 0.000 0.328 303 Y C -0.592 175.488 175.900 0.301 0.000 0.992 303 Y CA -0.699 57.599 58.100 0.330 0.000 1.151 303 Y CB 1.717 40.420 38.460 0.404 0.000 1.150 303 Y HN 0.964 nan 8.280 nan 0.000 0.450 304 V N 2.808 122.622 119.914 -0.167 0.000 3.160 304 V HA 0.603 4.725 4.120 0.003 0.000 0.310 304 V C -1.179 174.797 176.094 -0.196 0.000 1.181 304 V CA -1.155 61.078 62.300 -0.112 0.000 1.047 304 V CB 2.020 33.694 31.823 -0.248 0.000 1.068 304 V HN 0.827 nan 8.190 nan 0.000 0.441 305 N N 1.126 119.758 118.700 -0.114 0.000 2.411 305 N HA 0.151 4.893 4.740 0.003 0.000 0.259 305 N C 0.344 175.760 175.510 -0.157 0.000 1.103 305 N CA 0.026 53.003 53.050 -0.121 0.000 0.954 305 N CB 0.412 38.832 38.487 -0.111 0.000 1.085 305 N HN 0.955 nan 8.380 nan 0.000 0.485 306 H N 3.052 122.011 119.070 -0.185 0.000 2.612 306 H HA 0.013 4.571 4.556 0.003 0.000 0.285 306 H C -0.310 174.954 175.328 -0.106 0.000 1.066 306 H CA 0.169 56.123 56.048 -0.157 0.000 1.180 306 H CB -0.108 29.533 29.762 -0.202 0.000 1.312 306 H HN 0.531 nan 8.280 nan 0.000 0.606 307 N N 1.355 120.050 118.700 -0.009 0.000 2.469 307 N HA -0.006 4.736 4.740 0.003 0.000 0.239 307 N C 1.020 176.481 175.510 -0.082 0.000 1.053 307 N CA -0.237 52.811 53.050 -0.002 0.000 0.937 307 N CB 0.455 38.935 38.487 -0.012 0.000 1.163 307 N HN 0.300 nan 8.380 nan 0.000 0.509 308 L N 3.580 124.759 121.223 -0.074 0.000 2.353 308 L HA -0.095 4.247 4.340 0.003 0.000 0.220 308 L C 1.886 178.755 176.870 -0.002 0.000 1.133 308 L CA 0.766 55.568 54.840 -0.063 0.000 0.798 308 L CB -0.127 41.941 42.059 0.014 0.000 0.922 308 L HN 0.584 nan 8.230 nan 0.000 0.445 309 I N -0.428 120.129 120.570 -0.021 0.000 2.333 309 I HA -0.201 3.971 4.170 0.003 0.000 0.246 309 I C 2.360 178.431 176.117 -0.077 0.000 1.106 309 I CA 1.098 62.387 61.300 -0.019 0.000 1.411 309 I CB -0.204 37.785 38.000 -0.018 0.000 1.082 309 I HN 0.244 nan 8.210 nan 0.000 0.420 310 E N 1.159 121.292 120.200 -0.111 0.000 2.110 310 E HA -0.200 4.152 4.350 0.003 0.000 0.193 310 E C 2.311 178.749 176.600 -0.270 0.000 0.988 310 E CA 1.311 57.612 56.400 -0.164 0.000 0.804 310 E CB -0.147 29.466 29.700 -0.146 0.000 0.745 310 E HN 0.516 nan 8.360 nan 0.000 0.458 311 A N 0.545 123.155 122.820 -0.349 0.000 1.872 311 A HA -0.073 4.249 4.320 0.003 0.000 0.214 311 A C 1.699 178.864 177.584 -0.697 0.000 1.187 311 A CA 0.997 52.658 52.037 -0.628 0.000 0.614 311 A CB -0.448 18.035 19.000 -0.861 0.000 0.826 311 A HN 0.195 nan 8.150 nan 0.000 0.442 312 F N -1.111 118.763 119.950 -0.127 0.000 2.721 312 F HA 0.194 4.723 4.527 0.003 0.000 0.301 312 F C 2.200 177.948 175.800 -0.087 0.000 1.096 312 F CA 0.259 58.202 58.000 -0.096 0.000 1.308 312 F CB 0.566 39.520 39.000 -0.077 0.000 1.086 312 F HN 0.127 nan 8.300 nan 0.000 0.587 313 E N -0.489 119.722 120.200 0.018 0.000 2.332 313 E HA 0.144 4.495 4.350 0.003 0.000 0.202 313 E C 1.689 178.240 176.600 -0.082 0.000 0.877 313 E CA 0.485 56.876 56.400 -0.015 0.000 0.979 313 E CB 0.213 29.902 29.700 -0.017 0.000 0.969 313 E HN 0.243 nan 8.360 nan 0.000 0.495 314 L N -0.644 120.502 121.223 -0.128 0.000 2.554 314 L HA 0.285 4.627 4.340 0.003 0.000 0.225 314 L C 1.426 178.189 176.870 -0.178 0.000 1.104 314 L CA 1.108 55.847 54.840 -0.168 0.000 0.866 314 L CB 0.360 42.320 42.059 -0.165 0.000 1.047 314 L HN 0.288 nan 8.230 nan 0.000 0.468 315 G N -1.222 107.446 108.800 -0.220 0.000 2.192 315 G HA2 -0.150 3.812 3.960 0.003 0.000 0.193 315 G HA3 -0.150 3.812 3.960 0.003 0.000 0.193 315 G C 0.620 175.235 174.900 -0.476 0.000 0.999 315 G CA -0.087 44.858 45.100 -0.259 0.000 0.659 315 G HN 0.456 nan 8.290 nan 0.000 0.503 316 A N 0.247 122.693 122.820 -0.624 0.000 3.091 316 A HA 0.847 5.169 4.320 0.003 0.000 0.264 316 A C 0.673 177.665 177.584 -0.986 0.000 1.673 316 A CA 1.142 52.502 52.037 -1.127 0.000 1.362 316 A CB -0.631 17.869 19.000 -0.835 0.000 1.137 316 A HN 2.033 nan 8.150 nan 0.000 0.617 317 A N 0.478 122.880 122.820 -0.696 0.000 2.408 317 A HA 0.817 5.139 4.320 0.003 0.000 0.295 317 A C -0.176 177.432 177.584 0.041 0.000 1.040 317 A CA 0.196 52.084 52.037 -0.250 0.000 0.707 317 A CB 1.044 19.787 19.000 -0.428 0.000 1.235 317 A HN 1.662 nan 8.150 nan 0.000 0.418 318 A N 1.742 124.755 122.820 0.321 0.000 2.387 318 A HA 0.934 5.256 4.320 0.003 0.000 0.298 318 A C -0.610 177.103 177.584 0.216 0.000 1.165 318 A CA -0.542 51.602 52.037 0.179 0.000 0.814 318 A CB 0.985 20.106 19.000 0.202 0.000 1.357 318 A HN 0.970 nan 8.150 nan 0.000 0.443 319 H N -1.579 117.516 119.070 0.042 0.000 2.797 319 H HA 0.619 5.177 4.556 0.003 0.000 0.372 319 H C -1.851 173.417 175.328 -0.100 0.000 1.168 319 H CA -0.442 55.665 56.048 0.099 0.000 1.163 319 H CB 2.073 31.889 29.762 0.089 0.000 1.778 319 H HN 0.497 nan 8.280 nan 0.000 0.551 320 F N 1.138 121.212 119.950 0.207 0.000 2.529 320 F HA 0.351 4.880 4.527 0.003 0.000 0.320 320 F C -0.333 175.506 175.800 0.064 0.000 1.118 320 F CA -0.780 57.236 58.000 0.027 0.000 0.915 320 F CB 1.818 40.790 39.000 -0.046 0.000 1.161 320 F HN 0.171 nan 8.300 nan 0.000 0.445 321 K N 3.468 123.959 120.400 0.153 0.000 2.293 321 K HA 0.636 4.958 4.320 0.003 0.000 0.267 321 K C -1.339 175.296 176.600 0.059 0.000 1.010 321 K CA -0.635 55.725 56.287 0.121 0.000 0.875 321 K CB 2.039 34.588 32.500 0.081 0.000 1.106 321 K HN 0.308 nan 8.250 nan 0.000 0.450 322 V N 2.786 122.745 119.914 0.074 0.000 2.448 322 V HA 0.257 4.379 4.120 0.003 0.000 0.295 322 V C 0.362 176.494 176.094 0.063 0.000 1.025 322 V CA -0.855 61.427 62.300 -0.030 0.000 0.859 322 V CB 1.579 33.313 31.823 -0.148 0.000 0.988 322 V HN 0.888 nan 8.190 nan 0.000 0.431 323 T N 1.325 115.900 114.554 0.034 0.000 2.902 323 T HA 0.904 5.256 4.350 0.003 0.000 0.280 323 T C 0.263 175.008 174.700 0.075 0.000 0.992 323 T CA 0.161 62.299 62.100 0.063 0.000 1.015 323 T CB 1.743 70.639 68.868 0.048 0.000 1.044 323 T HN 1.786 nan 8.240 nan 0.000 0.520 324 G N 0.552 109.405 108.800 0.089 0.000 2.347 324 G HA2 0.170 4.132 3.960 0.003 0.000 0.341 324 G HA3 0.170 4.132 3.960 0.003 0.000 0.341 324 G C -1.576 173.397 174.900 0.121 0.000 1.287 324 G CA -1.077 44.077 45.100 0.091 0.000 0.984 324 G HN 0.880 nan 8.290 nan 0.000 0.526 325 E N 0.080 120.345 120.200 0.108 0.000 2.259 325 E HA 0.250 4.602 4.350 0.003 0.000 0.281 325 E C -0.088 176.610 176.600 0.164 0.000 1.027 325 E CA -0.658 55.822 56.400 0.134 0.000 0.838 325 E CB 1.605 31.360 29.700 0.091 0.000 1.066 325 E HN 0.499 nan 8.360 nan 0.000 0.401 326 W N 4.102 125.434 121.300 0.053 0.000 2.190 326 W HA 0.060 4.722 4.660 0.002 0.000 0.330 326 W C -0.407 176.144 176.519 0.053 0.000 1.299 326 W CA -0.080 57.299 57.345 0.057 0.000 1.215 326 W CB 0.772 30.259 29.460 0.044 0.000 1.147 326 W HN 0.436 nan 8.180 nan 0.000 0.563 327 N N 4.501 122.762 118.700 -0.732 0.000 2.546 327 N HA 0.020 4.762 4.740 0.003 0.000 0.238 327 N C 0.331 175.588 175.510 -0.422 0.000 0.984 327 N CA -0.022 52.776 53.050 -0.420 0.000 0.935 327 N CB 0.538 38.819 38.487 -0.344 0.000 1.122 327 N HN 0.390 nan 8.380 nan 0.000 0.510 328 D N 1.491 121.886 120.400 -0.008 0.000 2.312 328 D HA -0.137 4.505 4.640 0.003 0.000 0.211 328 D C 0.783 177.132 176.300 0.082 0.000 0.964 328 D CA 0.636 54.745 54.000 0.182 0.000 0.877 328 D CB 0.487 41.431 40.800 0.240 0.000 0.924 328 D HN 0.620 nan 8.370 nan 0.000 0.515 329 D N 0.840 121.245 120.400 0.009 0.000 2.097 329 D HA -0.086 4.555 4.640 0.003 0.000 0.197 329 D C 2.308 178.605 176.300 -0.005 0.000 0.984 329 D CA 0.638 54.642 54.000 0.007 0.000 0.826 329 D CB -0.129 40.665 40.800 -0.009 0.000 0.973 329 D HN 0.146 nan 8.370 nan 0.000 0.460 330 L N -1.067 120.119 121.223 -0.062 0.000 2.093 330 L HA 0.028 4.370 4.340 0.003 0.000 0.208 330 L C 1.301 178.167 176.870 -0.008 0.000 1.085 330 L CA 0.570 55.374 54.840 -0.059 0.000 0.755 330 L CB -0.103 41.877 42.059 -0.132 0.000 0.904 330 L HN 0.184 nan 8.230 nan 0.000 0.435 331 M N -1.523 118.088 119.600 0.019 0.000 2.426 331 M HA 0.320 4.801 4.480 0.003 0.000 0.289 331 M C -1.494 175.039 176.300 0.389 0.000 1.168 331 M CA -0.157 55.257 55.300 0.189 0.000 0.933 331 M CB 2.425 35.176 32.600 0.251 0.000 1.750 331 M HN -0.255 nan 8.290 nan 0.000 0.494 332 T N 1.413 116.143 114.554 0.293 0.000 3.012 332 T HA 0.367 4.718 4.350 0.003 0.000 0.330 332 T C -1.612 173.169 174.700 0.135 0.000 1.321 332 T CA -0.372 61.886 62.100 0.264 0.000 1.067 332 T CB 1.852 70.844 68.868 0.206 0.000 1.235 332 T HN 0.666 nan 8.240 nan 0.000 0.479 333 S N 3.114 118.854 115.700 0.066 0.000 2.416 333 S HA 0.295 4.767 4.470 0.003 0.000 0.302 333 S C 1.400 176.013 174.600 0.023 0.000 1.120 333 S CA -0.611 57.601 58.200 0.020 0.000 1.067 333 S CB -0.001 63.177 63.200 -0.036 0.000 1.057 333 S HN 0.544 nan 8.310 nan 0.000 0.518 334 V N 5.168 125.101 119.914 0.031 0.000 2.453 334 V HA 0.094 4.215 4.120 0.003 0.000 0.247 334 V C 0.580 176.682 176.094 0.013 0.000 1.048 334 V CA 1.068 63.384 62.300 0.027 0.000 1.049 334 V CB -0.346 31.495 31.823 0.030 0.000 0.672 334 V HN 0.735 nan 8.190 nan 0.000 0.457 335 L N 0.127 121.354 121.223 0.007 0.000 2.504 335 L HA 0.750 5.091 4.340 0.003 0.000 0.265 335 L C -0.053 176.812 176.870 -0.008 0.000 0.975 335 L CA -0.444 54.396 54.840 -0.000 0.000 0.864 335 L CB 0.947 43.008 42.059 0.002 0.000 1.212 335 L HN 0.025 nan 8.230 nan 0.000 0.416 336 A N 5.485 128.296 122.820 -0.016 0.000 2.448 336 A HA 0.549 4.871 4.320 0.003 0.000 0.239 336 A C -2.177 175.395 177.584 -0.020 0.000 1.080 336 A CA -0.748 51.274 52.037 -0.025 0.000 0.779 336 A CB -0.779 18.201 19.000 -0.034 0.000 1.026 336 A HN 0.669 nan 8.150 nan 0.000 0.499 337 P HA 0.102 nan 4.420 nan 0.000 0.258 337 P C -0.488 176.802 177.300 -0.017 0.000 1.172 337 P CA 0.983 64.072 63.100 -0.019 0.000 0.762 337 P CB 0.285 31.971 31.700 -0.023 0.000 0.764 338 S N 1.408 117.100 115.700 -0.013 0.000 2.547 338 S HA 0.690 5.162 4.470 0.003 0.000 0.270 338 S C -0.012 174.582 174.600 -0.009 0.000 1.150 338 S CA -0.829 57.364 58.200 -0.012 0.000 0.850 338 S CB 1.272 64.465 63.200 -0.011 0.000 1.118 338 S HN 0.460 nan 8.310 nan 0.000 0.461 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 339 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925