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 1j9r_1_A DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNINFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.600 177.584 0.027 0.000 1.274 4 A CA 0.000 52.062 52.037 0.041 0.000 0.836 4 A CB 0.000 19.043 19.000 0.072 0.000 0.831 5 T N -0.158 114.403 114.554 0.013 0.000 2.849 5 T HA 0.597 4.949 4.350 0.003 0.000 0.284 5 T C 1.544 176.238 174.700 -0.009 0.000 1.004 5 T CA 0.368 62.469 62.100 0.003 0.000 1.021 5 T CB 1.302 70.169 68.868 -0.002 0.000 1.013 5 T HN 2.034 nan 8.240 nan 0.000 0.527 6 A N 1.275 124.087 122.820 -0.013 0.000 1.917 6 A HA 0.091 4.413 4.320 0.003 0.000 0.219 6 A C 2.635 180.196 177.584 -0.038 0.000 1.182 6 A CA 2.074 54.095 52.037 -0.026 0.000 0.633 6 A CB -1.564 17.424 19.000 -0.021 0.000 0.819 6 A HN 1.272 nan 8.150 nan 0.000 0.448 7 A N -0.436 122.367 122.820 -0.029 0.000 1.929 7 A HA -0.105 4.217 4.320 0.003 0.000 0.216 7 A C 1.893 179.455 177.584 -0.038 0.000 1.176 7 A CA 1.464 53.482 52.037 -0.032 0.000 0.628 7 A CB -0.456 18.531 19.000 -0.023 0.000 0.816 7 A HN 0.642 nan 8.150 nan 0.000 0.444 8 E N -0.154 120.028 120.200 -0.030 0.000 2.077 8 E HA -0.147 4.205 4.350 0.003 0.000 0.193 8 E C 1.831 178.401 176.600 -0.050 0.000 0.989 8 E CA 1.255 57.639 56.400 -0.027 0.000 0.800 8 E CB -0.293 29.402 29.700 -0.007 0.000 0.746 8 E HN 0.710 nan 8.360 nan 0.000 0.452 9 I N 1.126 121.651 120.570 -0.076 0.000 2.202 9 I HA -0.222 3.950 4.170 0.003 0.000 0.242 9 I C 2.547 178.554 176.117 -0.183 0.000 1.091 9 I CA 0.905 62.104 61.300 -0.168 0.000 1.368 9 I CB -0.310 37.566 38.000 -0.206 0.000 1.058 9 I HN 0.059 nan 8.210 nan 0.000 0.410 10 A N 0.692 123.436 122.820 -0.127 0.000 2.019 10 A HA -0.065 4.257 4.320 0.003 0.000 0.219 10 A C 2.418 179.949 177.584 -0.089 0.000 1.164 10 A CA 1.657 53.630 52.037 -0.108 0.000 0.644 10 A CB -0.607 18.347 19.000 -0.076 0.000 0.805 10 A HN 0.443 nan 8.150 nan 0.000 0.449 11 A N -0.637 122.139 122.820 -0.074 0.000 2.119 11 A HA 0.350 4.671 4.320 0.003 0.000 0.216 11 A C 0.981 178.531 177.584 -0.057 0.000 1.152 11 A CA -0.139 51.864 52.037 -0.056 0.000 0.708 11 A CB -0.392 18.584 19.000 -0.040 0.000 0.805 11 A HN 0.444 nan 8.150 nan 0.000 0.460 12 L N 0.875 122.053 121.223 -0.074 0.000 2.514 12 L HA 0.110 4.452 4.340 0.003 0.000 0.280 12 L C -2.177 174.657 176.870 -0.060 0.000 1.223 12 L CA -1.506 53.297 54.840 -0.061 0.000 0.864 12 L CB 0.040 42.052 42.059 -0.078 0.000 1.118 12 L HN 0.086 nan 8.230 nan 0.000 0.494 13 P HA 0.142 nan 4.420 nan 0.000 0.268 13 P C -0.959 176.309 177.300 -0.053 0.000 1.205 13 P CA -0.160 62.914 63.100 -0.042 0.000 0.771 13 P CB 0.592 32.274 31.700 -0.031 0.000 0.858 14 R N 1.983 122.447 120.500 -0.061 0.000 2.445 14 R HA 0.470 4.812 4.340 0.003 0.000 0.308 14 R C -0.439 175.813 176.300 -0.080 0.000 0.961 14 R CA -0.467 55.588 56.100 -0.075 0.000 0.862 14 R CB 1.153 31.407 30.300 -0.076 0.000 1.144 14 R HN 0.417 nan 8.270 nan 0.000 0.447 15 Q N 2.515 122.251 119.800 -0.106 0.000 2.304 15 Q HA 0.346 4.687 4.340 0.003 0.000 0.270 15 Q C -1.104 174.779 176.000 -0.196 0.000 1.035 15 Q CA -0.741 54.988 55.803 -0.123 0.000 0.781 15 Q CB 1.522 30.199 28.738 -0.101 0.000 1.261 15 Q HN 0.408 nan 8.270 nan 0.000 0.444 16 K N 2.089 122.383 120.400 -0.177 0.000 2.205 16 K HA 0.470 4.792 4.320 0.003 0.000 0.279 16 K C -0.960 175.481 176.600 -0.265 0.000 1.027 16 K CA -0.472 55.680 56.287 -0.225 0.000 0.932 16 K CB 1.662 34.079 32.500 -0.138 0.000 1.032 16 K HN 0.325 nan 8.250 nan 0.000 0.466 17 V N 3.116 122.777 119.914 -0.423 0.000 2.540 17 V HA 0.166 4.288 4.120 0.003 0.000 0.302 17 V C -0.400 175.559 176.094 -0.226 0.000 1.035 17 V CA -0.934 61.129 62.300 -0.394 0.000 0.873 17 V CB 1.701 33.095 31.823 -0.715 0.000 0.992 17 V HN 0.729 nan 8.190 nan 0.000 0.428 18 E N 4.378 124.521 120.200 -0.094 0.000 2.259 18 E HA 0.489 4.841 4.350 0.003 0.000 0.281 18 E C -0.861 175.779 176.600 0.067 0.000 1.027 18 E CA -0.419 55.984 56.400 0.005 0.000 0.838 18 E CB 1.638 31.351 29.700 0.022 0.000 1.066 18 E HN 0.468 nan 8.360 nan 0.000 0.401 19 L N 2.523 123.823 121.223 0.129 0.000 2.456 19 L HA 0.397 4.739 4.340 0.003 0.000 0.257 19 L C 0.106 177.092 176.870 0.193 0.000 1.162 19 L CA -0.717 54.242 54.840 0.197 0.000 0.808 19 L CB 0.837 43.017 42.059 0.202 0.000 1.136 19 L HN 0.361 nan 8.230 nan 0.000 0.466 20 V N -2.670 117.389 119.914 0.241 0.000 3.001 20 V HA 0.535 4.657 4.120 0.003 0.000 0.314 20 V C -0.916 175.320 176.094 0.236 0.000 1.099 20 V CA -1.068 61.360 62.300 0.214 0.000 0.989 20 V CB 1.978 33.938 31.823 0.228 0.000 1.040 20 V HN 0.526 nan 8.190 nan 0.000 0.434 21 D N 2.891 123.424 120.400 0.222 0.000 2.345 21 D HA 0.429 5.071 4.640 0.003 0.000 0.247 21 D C -2.508 173.964 176.300 0.286 0.000 1.108 21 D CA -1.178 52.957 54.000 0.226 0.000 0.894 21 D CB 1.198 42.108 40.800 0.182 0.000 1.203 21 D HN 0.493 nan 8.370 nan 0.000 0.430 22 P HA 0.075 nan 4.420 nan 0.000 0.269 22 P C -1.795 175.520 177.300 0.025 0.000 1.215 22 P CA -0.875 62.292 63.100 0.112 0.000 0.780 22 P CB 0.241 31.945 31.700 0.007 0.000 0.898 23 P HA 0.008 nan 4.420 nan 0.000 0.245 23 P C -0.258 176.937 177.300 -0.174 0.000 1.212 23 P CA 0.461 63.397 63.100 -0.273 0.000 0.774 23 P CB 0.058 31.476 31.700 -0.469 0.000 0.999 24 F N 0.098 120.155 119.950 0.180 0.000 2.406 24 F HA 0.230 4.759 4.527 0.003 0.000 0.327 24 F C 1.118 177.002 175.800 0.140 0.000 1.153 24 F CA -0.480 57.618 58.000 0.163 0.000 1.218 24 F CB 0.414 39.494 39.000 0.132 0.000 1.215 24 F HN -0.354 nan 8.300 nan 0.000 0.570 25 V N 1.021 121.096 119.914 0.269 0.000 2.656 25 V HA 0.210 4.332 4.120 0.003 0.000 0.307 25 V C 0.015 176.216 176.094 0.177 0.000 1.051 25 V CA -1.106 61.282 62.300 0.147 0.000 0.893 25 V CB 1.441 33.274 31.823 0.017 0.000 0.999 25 V HN 0.811 nan 8.190 nan 0.000 0.426 26 H N 2.840 122.043 119.070 0.221 0.000 2.913 26 H HA 0.419 4.977 4.556 0.003 0.000 0.365 26 H C 0.225 175.735 175.328 0.302 0.000 1.155 26 H CA 0.035 56.220 56.048 0.228 0.000 1.417 26 H CB 0.855 30.755 29.762 0.229 0.000 1.386 26 H HN 0.785 nan 8.280 nan 0.000 0.614 27 A N 3.260 126.309 122.820 0.382 0.000 2.511 27 A HA 0.208 4.530 4.320 0.003 0.000 0.242 27 A C 0.130 177.943 177.584 0.382 0.000 1.069 27 A CA 0.341 52.535 52.037 0.262 0.000 0.763 27 A CB -0.325 18.771 19.000 0.161 0.000 1.001 27 A HN 1.045 nan 8.150 nan 0.000 0.498 28 H N -0.289 118.860 119.070 0.133 0.000 2.932 28 H HA 0.664 5.222 4.556 0.004 0.000 0.307 28 H C -1.277 174.119 175.328 0.113 0.000 1.391 28 H CA -0.150 55.987 56.048 0.148 0.000 1.130 28 H CB 0.785 30.606 29.762 0.097 0.000 1.836 28 H HN 0.631 nan 8.280 nan 0.000 0.522 29 S N -0.503 115.296 115.700 0.165 0.000 2.501 29 S HA 0.203 4.675 4.470 0.003 0.000 0.301 29 S C 0.714 175.461 174.600 0.245 0.000 1.096 29 S CA -0.470 57.771 58.200 0.068 0.000 1.063 29 S CB 1.913 65.149 63.200 0.059 0.000 1.042 29 S HN 0.676 nan 8.310 nan 0.000 0.494 30 Q N 1.630 121.470 119.800 0.068 0.000 2.049 30 Q HA 0.090 4.432 4.340 0.003 0.000 0.198 30 Q C 0.072 176.193 176.000 0.201 0.000 0.971 30 Q CA 0.962 56.821 55.803 0.094 0.000 0.833 30 Q CB 0.029 28.634 28.738 -0.222 0.000 0.896 30 Q HN 0.541 nan 8.270 nan 0.000 0.434 31 V N 1.706 121.640 119.914 0.032 0.000 2.498 31 V HA 0.286 4.408 4.120 0.003 0.000 0.279 31 V C 0.003 175.974 176.094 -0.206 0.000 1.048 31 V CA -0.674 61.598 62.300 -0.047 0.000 0.967 31 V CB 0.946 32.727 31.823 -0.071 0.000 0.988 31 V HN 0.277 nan 8.190 nan 0.000 0.473 32 A N 4.614 127.133 122.820 -0.502 0.000 2.561 32 A HA 0.161 4.483 4.320 0.003 0.000 0.234 32 A C 0.357 177.756 177.584 -0.309 0.000 1.055 32 A CA 0.109 51.687 52.037 -0.766 0.000 0.756 32 A CB -0.092 18.538 19.000 -0.616 0.000 0.986 32 A HN 0.888 nan 8.150 nan 0.000 0.505 33 E N 1.206 121.273 120.200 -0.223 0.000 2.070 33 E HA 0.487 4.839 4.350 0.003 0.000 0.261 33 E C 0.521 177.073 176.600 -0.081 0.000 0.926 33 E CA 0.525 56.860 56.400 -0.107 0.000 0.760 33 E CB 0.779 30.444 29.700 -0.058 0.000 1.133 33 E HN 1.362 nan 8.360 nan 0.000 0.420 34 G N 1.870 110.626 108.800 -0.073 0.000 2.631 34 G HA2 -0.101 3.861 3.960 0.003 0.000 0.504 34 G HA3 -0.101 3.861 3.960 0.003 0.000 0.504 34 G C 0.256 175.127 174.900 -0.049 0.000 1.306 34 G CA -0.809 44.261 45.100 -0.050 0.000 0.897 34 G HN 0.640 nan 8.290 nan 0.000 0.520 35 G N -0.238 108.544 108.800 -0.029 0.000 2.588 35 G HA2 0.657 4.619 3.960 0.003 0.000 0.278 35 G HA3 0.657 4.619 3.960 0.003 0.000 0.278 35 G C -2.128 172.771 174.900 -0.002 0.000 1.307 35 G CA -0.333 44.758 45.100 -0.016 0.000 1.016 35 G HN 0.684 nan 8.290 nan 0.000 0.503 36 P HA 0.128 nan 4.420 nan 0.000 0.264 36 P C -0.417 176.923 177.300 0.066 0.000 1.179 36 P CA 0.636 63.769 63.100 0.055 0.000 0.763 36 P CB 0.459 32.214 31.700 0.091 0.000 0.806 37 K N 0.858 121.306 120.400 0.080 0.000 2.444 37 K HA 0.551 4.873 4.320 0.003 0.000 0.252 37 K C -1.238 175.414 176.600 0.087 0.000 0.993 37 K CA -1.076 55.243 56.287 0.055 0.000 0.847 37 K CB 1.991 34.502 32.500 0.019 0.000 1.340 37 K HN -0.019 nan 8.250 nan 0.000 0.446 38 V N 2.645 122.569 119.914 0.017 0.000 2.288 38 V HA 0.144 4.266 4.120 0.003 0.000 0.266 38 V C -0.442 175.614 176.094 -0.064 0.000 1.048 38 V CA -0.787 61.511 62.300 -0.003 0.000 0.842 38 V CB 0.955 32.727 31.823 -0.085 0.000 1.064 38 V HN 0.427 nan 8.190 nan 0.000 0.472 39 V N 5.196 125.066 119.914 -0.074 0.000 2.455 39 V HA 0.238 4.360 4.120 0.003 0.000 0.273 39 V C 0.406 176.327 176.094 -0.289 0.000 1.045 39 V CA -0.413 61.770 62.300 -0.195 0.000 0.976 39 V CB 0.735 32.482 31.823 -0.128 0.000 0.993 39 V HN 0.855 nan 8.190 nan 0.000 0.475 40 E N 4.691 124.646 120.200 -0.408 0.000 2.156 40 E HA 0.617 4.969 4.350 0.003 0.000 0.279 40 E C -1.283 174.999 176.600 -0.530 0.000 0.965 40 E CA -0.231 55.976 56.400 -0.321 0.000 0.789 40 E CB 1.514 31.101 29.700 -0.189 0.000 1.098 40 E HN 0.548 nan 8.360 nan 0.000 0.397 41 F N 0.527 120.442 119.950 -0.058 0.000 2.577 41 F HA 0.477 5.006 4.527 0.003 0.000 0.318 41 F C 0.199 175.990 175.800 -0.016 0.000 1.065 41 F CA -0.726 57.244 58.000 -0.049 0.000 0.929 41 F CB 2.491 41.461 39.000 -0.050 0.000 1.237 41 F HN 0.166 nan 8.300 nan 0.000 0.468 42 T N 3.294 117.966 114.554 0.197 0.000 2.886 42 T HA 0.662 5.014 4.350 0.003 0.000 0.292 42 T C -0.769 174.010 174.700 0.131 0.000 1.012 42 T CA -0.667 61.509 62.100 0.128 0.000 0.982 42 T CB 1.321 70.235 68.868 0.077 0.000 1.018 42 T HN 0.410 nan 8.240 nan 0.000 0.451 43 M N 2.813 122.485 119.600 0.121 0.000 2.326 43 M HA 0.482 4.964 4.480 0.003 0.000 0.292 43 M C -1.183 175.188 176.300 0.119 0.000 1.081 43 M CA -0.956 54.422 55.300 0.130 0.000 0.919 43 M CB 2.528 35.220 32.600 0.154 0.000 1.634 43 M HN 0.247 nan 8.290 nan 0.000 0.451 44 V N 4.115 124.086 119.914 0.094 0.000 2.427 44 V HA 0.477 4.599 4.120 0.003 0.000 0.286 44 V C 0.044 176.153 176.094 0.026 0.000 1.034 44 V CA -0.634 61.700 62.300 0.057 0.000 0.893 44 V CB 1.761 33.609 31.823 0.042 0.000 0.982 44 V HN 0.704 nan 8.190 nan 0.000 0.452 45 I N 4.213 124.759 120.570 -0.039 0.000 2.474 45 I HA 0.330 4.502 4.170 0.003 0.000 0.287 45 I C 0.263 176.289 176.117 -0.151 0.000 1.048 45 I CA 0.011 61.203 61.300 -0.181 0.000 1.383 45 I CB 0.730 38.505 38.000 -0.376 0.000 1.412 45 I HN 0.654 nan 8.210 nan 0.000 0.531 46 E N 5.889 125.988 120.200 -0.167 0.000 2.218 46 E HA 0.359 4.711 4.350 0.003 0.000 0.263 46 E C -1.269 175.256 176.600 -0.126 0.000 0.879 46 E CA -0.686 55.652 56.400 -0.104 0.000 0.762 46 E CB 1.959 31.628 29.700 -0.051 0.000 1.166 46 E HN 0.501 nan 8.360 nan 0.000 0.415 47 E N 3.480 123.633 120.200 -0.079 0.000 2.134 47 E HA 0.275 4.627 4.350 0.003 0.000 0.278 47 E C -0.664 175.927 176.600 -0.016 0.000 0.959 47 E CA -0.473 55.895 56.400 -0.053 0.000 0.783 47 E CB 1.070 30.767 29.700 -0.005 0.000 1.095 47 E HN 0.357 nan 8.360 nan 0.000 0.399 48 K N 1.608 121.995 120.400 -0.022 0.000 2.568 48 K HA 0.384 4.706 4.320 0.003 0.000 0.273 48 K C -1.051 175.504 176.600 -0.076 0.000 0.951 48 K CA -1.091 55.182 56.287 -0.024 0.000 0.854 48 K CB 1.470 33.950 32.500 -0.033 0.000 1.424 48 K HN 0.052 nan 8.250 nan 0.000 0.427 49 K N 2.494 122.818 120.400 -0.127 0.000 2.322 49 K HA 0.339 4.661 4.320 0.003 0.000 0.283 49 K C 0.071 176.562 176.600 -0.181 0.000 1.042 49 K CA -0.358 55.772 56.287 -0.261 0.000 0.958 49 K CB 0.413 32.730 32.500 -0.305 0.000 0.984 49 K HN 0.623 nan 8.250 nan 0.000 0.473 50 I N -1.539 118.906 120.570 -0.209 0.000 2.934 50 I HA 0.466 4.638 4.170 0.003 0.000 0.306 50 I C -0.681 175.311 176.117 -0.209 0.000 1.110 50 I CA -1.368 59.831 61.300 -0.168 0.000 1.019 50 I CB 1.899 39.815 38.000 -0.140 0.000 1.227 50 I HN 0.071 nan 8.210 nan 0.000 0.434 51 V N 4.357 124.172 119.914 -0.165 0.000 2.427 51 V HA 0.334 4.456 4.120 0.003 0.000 0.286 51 V C 0.827 176.809 176.094 -0.186 0.000 1.034 51 V CA -0.359 61.836 62.300 -0.174 0.000 0.893 51 V CB 1.560 33.315 31.823 -0.113 0.000 0.982 51 V HN 0.816 nan 8.190 nan 0.000 0.452 52 I N 0.163 120.579 120.570 -0.258 0.000 4.082 52 I HA 0.470 4.642 4.170 0.003 0.000 0.337 52 I C 0.047 176.081 176.117 -0.138 0.000 1.352 52 I CA -0.116 61.039 61.300 -0.240 0.000 1.097 52 I CB 0.574 38.297 38.000 -0.461 0.000 1.048 52 I HN 0.670 nan 8.210 nan 0.000 0.393 53 D N -0.288 120.050 120.400 -0.103 0.000 2.677 53 D HA 0.109 4.751 4.640 0.003 0.000 0.298 53 D C -0.215 176.077 176.300 -0.013 0.000 1.250 53 D CA -0.273 53.719 54.000 -0.014 0.000 0.888 53 D CB 0.388 41.235 40.800 0.079 0.000 1.397 53 D HN 0.032 nan 8.370 nan 0.000 0.461 54 D N -1.069 119.336 120.400 0.009 0.000 2.363 54 D HA 0.170 4.812 4.640 0.003 0.000 0.226 54 D C 1.064 177.374 176.300 0.017 0.000 1.020 54 D CA 0.414 54.418 54.000 0.008 0.000 0.892 54 D CB -0.271 40.536 40.800 0.011 0.000 0.900 54 D HN 0.451 nan 8.370 nan 0.000 0.531 55 A N -0.223 122.616 122.820 0.032 0.000 2.423 55 A HA 0.608 4.930 4.320 0.003 0.000 0.246 55 A C 1.804 179.407 177.584 0.031 0.000 1.278 55 A CA 0.084 52.151 52.037 0.049 0.000 0.903 55 A CB -0.452 18.612 19.000 0.107 0.000 0.997 55 A HN 0.447 nan 8.150 nan 0.000 0.510 56 G N -0.387 108.409 108.800 -0.005 0.000 2.153 56 G HA2 -0.250 3.712 3.960 0.003 0.000 0.252 56 G HA3 -0.250 3.712 3.960 0.003 0.000 0.252 56 G C 0.371 175.238 174.900 -0.055 0.000 0.994 56 G CA 0.480 45.562 45.100 -0.030 0.000 0.698 56 G HN 0.610 nan 8.290 nan 0.000 0.521 57 T N 1.294 115.802 114.554 -0.077 0.000 2.908 57 T HA 0.379 4.731 4.350 0.003 0.000 0.301 57 T C 0.499 175.054 174.700 -0.241 0.000 1.019 57 T CA 0.631 62.634 62.100 -0.161 0.000 1.152 57 T CB 0.942 69.602 68.868 -0.347 0.000 0.966 57 T HN 0.499 nan 8.240 nan 0.000 0.540 58 E N 1.430 121.509 120.200 -0.201 0.000 2.212 58 E HA 0.640 4.992 4.350 0.003 0.000 0.270 58 E C -0.926 175.509 176.600 -0.275 0.000 0.956 58 E CA -0.913 55.348 56.400 -0.231 0.000 0.825 58 E CB 1.839 31.439 29.700 -0.166 0.000 1.167 58 E HN 0.241 nan 8.360 nan 0.000 0.400 59 V N 2.063 121.770 119.914 -0.345 0.000 2.808 59 V HA 0.115 4.237 4.120 0.003 0.000 0.308 59 V C -0.799 175.132 176.094 -0.270 0.000 1.099 59 V CA -0.848 61.255 62.300 -0.328 0.000 0.920 59 V CB 1.929 33.365 31.823 -0.645 0.000 1.014 59 V HN 0.702 nan 8.190 nan 0.000 0.425 60 H N 3.597 122.622 119.070 -0.075 0.000 3.008 60 H HA 0.487 5.045 4.556 0.003 0.000 0.268 60 H C 0.427 175.693 175.328 -0.103 0.000 1.323 60 H CA 0.187 56.203 56.048 -0.054 0.000 1.401 60 H CB 1.178 30.944 29.762 0.007 0.000 1.556 60 H HN 0.811 nan 8.280 nan 0.000 0.502 61 A N 4.085 126.869 122.820 -0.061 0.000 2.351 61 A HA 0.419 4.741 4.320 0.003 0.000 0.257 61 A C 0.387 177.909 177.584 -0.103 0.000 1.087 61 A CA -0.338 51.662 52.037 -0.062 0.000 0.798 61 A CB 0.440 19.412 19.000 -0.046 0.000 1.033 61 A HN 0.721 nan 8.150 nan 0.000 0.488 62 M N 2.129 121.638 119.600 -0.153 0.000 2.018 62 M HA 0.472 4.954 4.480 0.003 0.000 0.311 62 M C -0.294 175.851 176.300 -0.257 0.000 0.928 62 M CA 0.040 55.185 55.300 -0.260 0.000 0.911 62 M CB 1.650 34.042 32.600 -0.346 0.000 1.447 62 M HN 0.734 nan 8.290 nan 0.000 0.407 63 A N 2.970 125.648 122.820 -0.236 0.000 2.319 63 A HA 0.789 5.111 4.320 0.003 0.000 0.310 63 A C -0.965 176.537 177.584 -0.137 0.000 1.152 63 A CA -0.524 51.429 52.037 -0.139 0.000 0.783 63 A CB 0.554 19.537 19.000 -0.029 0.000 1.184 63 A HN 0.665 nan 8.150 nan 0.000 0.474 64 F N 2.267 122.216 119.950 -0.002 0.000 2.541 64 F HA 0.142 4.671 4.527 0.003 0.000 0.378 64 F C 1.428 177.257 175.800 0.048 0.000 1.068 64 F CA 1.324 59.342 58.000 0.030 0.000 1.199 64 F CB 0.201 39.289 39.000 0.146 0.000 1.091 64 F HN 0.850 nan 8.300 nan 0.000 0.555 65 N N 2.148 120.970 118.700 0.204 0.000 2.753 65 N HA -0.220 4.522 4.740 0.003 0.000 0.251 65 N C 0.962 176.534 175.510 0.102 0.000 1.097 65 N CA 1.310 54.448 53.050 0.147 0.000 0.786 65 N CB -1.095 37.498 38.487 0.176 0.000 1.137 65 N HN 1.112 nan 8.380 nan 0.000 0.566 66 G N -2.493 106.345 108.800 0.064 0.000 2.184 66 G HA2 -0.299 3.663 3.960 0.003 0.000 0.264 66 G HA3 -0.299 3.663 3.960 0.003 0.000 0.264 66 G C 0.139 175.069 174.900 0.050 0.000 0.975 66 G CA 1.445 46.567 45.100 0.037 0.000 0.642 66 G HN 1.409 nan 8.290 nan 0.000 0.536 67 T N -2.735 111.869 114.554 0.085 0.000 2.907 67 T HA 0.728 5.080 4.350 0.003 0.000 0.292 67 T C -0.702 174.051 174.700 0.089 0.000 1.043 67 T CA -0.484 61.666 62.100 0.083 0.000 1.003 67 T CB 3.021 71.951 68.868 0.102 0.000 1.084 67 T HN 0.854 nan 8.240 nan 0.000 0.483 68 V N 4.047 123.997 119.914 0.061 0.000 2.409 68 V HA 0.488 4.610 4.120 0.003 0.000 0.290 68 V C -2.072 174.019 176.094 -0.006 0.000 1.017 68 V CA -1.814 60.515 62.300 0.048 0.000 0.841 68 V CB 1.462 33.334 31.823 0.082 0.000 1.003 68 V HN 0.861 nan 8.190 nan 0.000 0.426 69 P HA 0.228 nan 4.420 nan 0.000 0.275 69 P C 0.342 177.705 177.300 0.104 0.000 1.266 69 P CA 0.033 63.128 63.100 -0.008 0.000 0.793 69 P CB 0.996 32.638 31.700 -0.096 0.000 1.074 70 G N 0.245 109.141 108.800 0.161 0.000 2.636 70 G HA2 0.324 4.286 3.960 0.003 0.000 0.246 70 G HA3 0.324 4.286 3.960 0.003 0.000 0.246 70 G C -2.265 172.817 174.900 0.302 0.000 1.216 70 G CA -1.041 44.235 45.100 0.293 0.000 0.854 70 G HN 0.433 nan 8.290 nan 0.000 0.572 71 P HA 0.113 nan 4.420 nan 0.000 0.272 71 P C -0.497 176.930 177.300 0.212 0.000 1.230 71 P CA -0.510 62.753 63.100 0.273 0.000 0.788 71 P CB 1.196 33.028 31.700 0.219 0.000 0.949 72 L N 2.582 123.875 121.223 0.117 0.000 2.281 72 L HA 0.305 4.647 4.340 0.003 0.000 0.285 72 L C 0.144 176.999 176.870 -0.025 0.000 1.074 72 L CA 0.010 54.783 54.840 -0.112 0.000 0.817 72 L CB -0.111 41.776 42.059 -0.286 0.000 1.168 72 L HN 0.290 nan 8.230 nan 0.000 0.434 73 M N 5.080 124.612 119.600 -0.113 0.000 2.264 73 M HA 0.483 4.965 4.480 0.003 0.000 0.352 73 M C -0.977 175.287 176.300 -0.060 0.000 1.173 73 M CA -0.645 54.500 55.300 -0.259 0.000 1.075 73 M CB 1.755 33.833 32.600 -0.869 0.000 1.621 73 M HN 0.298 nan 8.290 nan 0.000 0.457 74 V N 4.231 124.282 119.914 0.228 0.000 2.487 74 V HA 0.739 4.861 4.120 0.003 0.000 0.298 74 V C -0.296 175.898 176.094 0.168 0.000 1.028 74 V CA -0.714 61.591 62.300 0.008 0.000 0.860 74 V CB 1.631 33.215 31.823 -0.399 0.000 0.991 74 V HN 0.767 nan 8.190 nan 0.000 0.427 75 V N 1.745 121.663 119.914 0.006 0.000 3.165 75 V HA 0.738 4.860 4.120 0.003 0.000 0.309 75 V C -1.107 174.882 176.094 -0.175 0.000 1.267 75 V CA -0.905 61.404 62.300 0.014 0.000 1.067 75 V CB 2.285 34.129 31.823 0.034 0.000 1.082 75 V HN 0.833 nan 8.190 nan 0.000 0.451 76 H N -0.241 118.856 119.070 0.044 0.000 2.616 76 H HA 0.567 5.125 4.556 0.003 0.000 0.353 76 H C -0.177 175.151 175.328 0.001 0.000 1.170 76 H CA -0.282 55.788 56.048 0.037 0.000 1.212 76 H CB 1.382 31.163 29.762 0.033 0.000 1.653 76 H HN 0.912 nan 8.280 nan 0.000 0.537 77 Q N 1.411 121.292 119.800 0.135 0.000 2.283 77 Q HA -0.122 4.220 4.340 0.003 0.000 0.301 77 Q C -0.380 175.621 176.000 0.002 0.000 1.063 77 Q CA 0.705 56.542 55.803 0.056 0.000 0.952 77 Q CB 0.133 28.919 28.738 0.080 0.000 1.166 77 Q HN 0.739 nan 8.270 nan 0.000 0.381 78 D N 1.671 122.017 120.400 -0.090 0.000 3.006 78 D HA -0.164 4.478 4.640 0.003 0.000 0.205 78 D C -0.869 175.293 176.300 -0.231 0.000 1.075 78 D CA 1.092 54.989 54.000 -0.172 0.000 1.000 78 D CB -0.583 40.169 40.800 -0.081 0.000 1.097 78 D HN 0.587 nan 8.370 nan 0.000 0.426 79 D N -0.970 119.327 120.400 -0.172 0.000 2.423 79 D HA 0.371 5.013 4.640 0.003 0.000 0.255 79 D C 0.302 176.403 176.300 -0.331 0.000 1.174 79 D CA 0.056 53.996 54.000 -0.100 0.000 1.008 79 D CB 0.390 41.185 40.800 -0.009 0.000 1.101 79 D HN -0.024 nan 8.370 nan 0.000 0.516 80 Y N -0.113 120.082 120.300 -0.175 0.000 2.446 80 Y HA 0.437 4.989 4.550 0.003 0.000 0.338 80 Y C -0.002 175.685 175.900 -0.354 0.000 1.055 80 Y CA -0.842 57.087 58.100 -0.286 0.000 1.101 80 Y CB 1.487 39.831 38.460 -0.194 0.000 1.221 80 Y HN 0.082 nan 8.280 nan 0.000 0.460 81 L N 3.172 124.080 121.223 -0.524 0.000 2.298 81 L HA 0.497 4.839 4.340 0.003 0.000 0.284 81 L C -0.765 175.922 176.870 -0.304 0.000 1.013 81 L CA -0.434 54.135 54.840 -0.453 0.000 0.824 81 L CB 1.001 42.546 42.059 -0.857 0.000 1.221 81 L HN 0.729 nan 8.230 nan 0.000 0.418 82 E N 5.890 126.044 120.200 -0.077 0.000 2.102 82 E HA 0.294 4.646 4.350 0.003 0.000 0.263 82 E C -1.555 175.084 176.600 0.065 0.000 0.894 82 E CA -0.527 55.862 56.400 -0.019 0.000 0.746 82 E CB 1.333 31.013 29.700 -0.033 0.000 1.129 82 E HN 0.589 nan 8.360 nan 0.000 0.416 83 L N 4.401 125.685 121.223 0.103 0.000 2.282 83 L HA 0.439 4.781 4.340 0.003 0.000 0.288 83 L C -0.730 176.217 176.870 0.129 0.000 1.033 83 L CA -0.314 54.623 54.840 0.162 0.000 0.807 83 L CB 1.675 43.873 42.059 0.232 0.000 1.209 83 L HN 0.531 nan 8.230 nan 0.000 0.423 84 T N 6.025 120.647 114.554 0.114 0.000 2.738 84 T HA 0.348 4.700 4.350 0.003 0.000 0.298 84 T C -0.348 174.415 174.700 0.105 0.000 0.962 84 T CA -0.217 61.937 62.100 0.090 0.000 0.972 84 T CB 0.848 69.755 68.868 0.065 0.000 0.928 84 T HN 0.325 nan 8.240 nan 0.000 0.474 85 L N 5.969 127.259 121.223 0.111 0.000 2.296 85 L HA 0.660 5.002 4.340 0.003 0.000 0.286 85 L C -1.028 175.902 176.870 0.100 0.000 1.023 85 L CA -0.465 54.450 54.840 0.124 0.000 0.812 85 L CB 0.731 42.883 42.059 0.155 0.000 1.223 85 L HN 0.585 nan 8.230 nan 0.000 0.421 86 I N 4.557 125.180 120.570 0.089 0.000 2.433 86 I HA 0.388 4.560 4.170 0.003 0.000 0.292 86 I C -0.555 175.594 176.117 0.053 0.000 1.001 86 I CA -0.582 60.758 61.300 0.067 0.000 1.119 86 I CB 1.765 39.798 38.000 0.055 0.000 1.289 86 I HN 0.545 nan 8.210 nan 0.000 0.438 87 N N 8.107 126.844 118.700 0.061 0.000 2.626 87 N HA 0.426 5.168 4.740 0.003 0.000 0.242 87 N C -2.767 172.777 175.510 0.057 0.000 1.005 87 N CA -2.196 50.895 53.050 0.069 0.000 0.905 87 N CB 1.229 39.792 38.487 0.125 0.000 1.128 87 N HN 0.124 nan 8.380 nan 0.000 0.512 88 P HA 0.017 nan 4.420 nan 0.000 0.268 88 P C 0.531 177.852 177.300 0.036 0.000 1.208 88 P CA 0.094 63.214 63.100 0.033 0.000 0.777 88 P CB 0.523 32.237 31.700 0.023 0.000 0.875 89 E N 0.415 120.633 120.200 0.030 0.000 2.401 89 E HA -0.164 4.188 4.350 0.003 0.000 0.199 89 E C 0.755 177.371 176.600 0.027 0.000 1.023 89 E CA 1.404 57.821 56.400 0.028 0.000 0.859 89 E CB -0.846 28.867 29.700 0.023 0.000 0.780 89 E HN 0.460 nan 8.360 nan 0.000 0.523 90 T N -1.586 112.983 114.554 0.026 0.000 3.055 90 T HA 0.010 4.362 4.350 0.003 0.000 0.265 90 T C 0.839 175.556 174.700 0.030 0.000 1.111 90 T CA -0.033 62.082 62.100 0.025 0.000 1.118 90 T CB -0.180 68.700 68.868 0.021 0.000 0.909 90 T HN -0.013 nan 8.240 nan 0.000 0.501 91 N N 1.997 120.719 118.700 0.037 0.000 2.379 91 N HA 0.294 5.036 4.740 0.003 0.000 0.260 91 N C 1.276 176.812 175.510 0.044 0.000 1.254 91 N CA 0.569 53.650 53.050 0.051 0.000 0.958 91 N CB 1.299 39.840 38.487 0.089 0.000 1.208 91 N HN 0.481 nan 8.380 nan 0.000 0.532 92 T N -3.366 111.212 114.554 0.040 0.000 2.986 92 T HA 0.350 4.702 4.350 0.003 0.000 0.264 92 T C 0.535 175.229 174.700 -0.010 0.000 0.964 92 T CA -0.095 62.015 62.100 0.018 0.000 0.895 92 T CB -0.069 68.810 68.868 0.020 0.000 1.163 92 T HN 0.195 nan 8.240 nan 0.000 0.517 93 L N 1.445 122.636 121.223 -0.052 0.000 2.334 93 L HA 0.659 5.001 4.340 0.003 0.000 0.270 93 L C 0.113 176.762 176.870 -0.368 0.000 1.018 93 L CA -1.355 53.373 54.840 -0.186 0.000 0.811 93 L CB 1.833 43.718 42.059 -0.291 0.000 1.271 93 L HN 0.171 nan 8.230 nan 0.000 0.443 94 M N 1.299 120.721 119.600 -0.297 0.000 2.274 94 M HA 0.351 4.833 4.480 0.003 0.000 0.344 94 M C -1.072 174.964 176.300 -0.440 0.000 1.161 94 M CA 0.099 55.257 55.300 -0.236 0.000 1.126 94 M CB 0.620 33.173 32.600 -0.077 0.000 1.522 94 M HN 0.525 nan 8.290 nan 0.000 0.461 95 H N 1.888 120.996 119.070 0.064 0.000 2.960 95 H HA 0.639 5.197 4.556 0.003 0.000 0.338 95 H C -1.156 174.214 175.328 0.071 0.000 1.261 95 H CA -0.764 55.320 56.048 0.061 0.000 1.136 95 H CB 1.833 31.579 29.762 -0.028 0.000 1.875 95 H HN 0.867 nan 8.280 nan 0.000 0.550 96 N N 0.153 118.999 118.700 0.243 0.000 3.387 96 N HA 0.291 5.033 4.740 0.003 0.000 0.294 96 N C -1.687 173.965 175.510 0.237 0.000 1.519 96 N CA -0.647 52.517 53.050 0.190 0.000 0.875 96 N CB 1.713 40.276 38.487 0.127 0.000 1.657 96 N HN 0.636 nan 8.380 nan 0.000 0.527 97 I N -0.320 120.336 120.570 0.143 0.000 2.656 97 I HA 0.455 4.627 4.170 0.003 0.000 0.292 97 I C -1.617 174.429 176.117 -0.119 0.000 1.144 97 I CA -0.594 60.720 61.300 0.023 0.000 1.038 97 I CB 1.834 39.740 38.000 -0.156 0.000 1.244 97 I HN 0.653 nan 8.210 nan 0.000 0.420 98 N N 7.112 125.648 118.700 -0.273 0.000 2.479 98 N HA 0.372 5.114 4.740 0.003 0.000 0.261 98 N C -1.930 173.382 175.510 -0.329 0.000 0.979 98 N CA -0.249 52.643 53.050 -0.265 0.000 0.930 98 N CB 0.761 39.026 38.487 -0.371 0.000 1.172 98 N HN 0.359 nan 8.380 nan 0.000 0.499 99 F N 2.970 122.789 119.950 -0.219 0.000 2.371 99 F HA 0.281 4.809 4.527 0.003 0.000 0.363 99 F C 1.855 177.563 175.800 -0.154 0.000 1.122 99 F CA -0.524 57.322 58.000 -0.256 0.000 1.129 99 F CB 0.862 39.497 39.000 -0.608 0.000 1.173 99 F HN 0.587 nan 8.300 nan 0.000 0.489 100 H N 1.999 121.092 119.070 0.038 0.000 2.518 100 H HA -0.113 4.445 4.556 0.003 0.000 0.289 100 H C 1.851 177.155 175.328 -0.040 0.000 1.051 100 H CA 0.597 56.696 56.048 0.084 0.000 1.280 100 H CB 0.478 30.390 29.762 0.249 0.000 1.380 100 H HN 0.744 nan 8.280 nan 0.000 0.566 101 A N 0.953 123.642 122.820 -0.219 0.000 2.123 101 A HA 0.303 4.624 4.320 0.003 0.000 0.214 101 A C 1.416 178.618 177.584 -0.636 0.000 1.152 101 A CA 0.452 51.914 52.037 -0.958 0.000 0.728 101 A CB 0.053 18.506 19.000 -0.912 0.000 0.814 101 A HN 0.304 nan 8.150 nan 0.000 0.464 102 A N -0.701 121.678 122.820 -0.736 0.000 2.264 102 A HA 0.608 4.930 4.320 0.003 0.000 0.304 102 A C -0.002 177.398 177.584 -0.307 0.000 1.100 102 A CA -0.078 51.490 52.037 -0.782 0.000 0.839 102 A CB 0.338 18.538 19.000 -1.333 0.000 1.121 102 A HN 0.166 nan 8.150 nan 0.000 0.496 103 T N 0.417 114.867 114.554 -0.174 0.000 2.809 103 T HA 0.677 5.029 4.350 0.003 0.000 0.284 103 T C -0.000 174.673 174.700 -0.045 0.000 0.992 103 T CA 0.526 62.578 62.100 -0.080 0.000 0.957 103 T CB 0.978 69.824 68.868 -0.037 0.000 0.942 103 T HN 2.173 nan 8.240 nan 0.000 0.439 104 G N 1.855 110.634 108.800 -0.036 0.000 2.539 104 G HA2 0.429 4.391 3.960 0.003 0.000 0.686 104 G HA3 0.429 4.391 3.960 0.003 0.000 0.686 104 G C 0.132 175.026 174.900 -0.010 0.000 1.258 104 G CA -0.311 44.782 45.100 -0.012 0.000 0.846 104 G HN 1.740 nan 8.290 nan 0.000 0.647 105 A N -0.158 122.665 122.820 0.005 0.000 2.462 105 A HA 0.098 4.420 4.320 0.003 0.000 0.294 105 A C 1.468 179.058 177.584 0.010 0.000 1.461 105 A CA 1.729 53.773 52.037 0.013 0.000 0.765 105 A CB -1.837 17.176 19.000 0.023 0.000 1.071 105 A HN 2.523 nan 8.150 nan 0.000 0.401 106 L N -3.414 117.812 121.223 0.005 0.000 3.660 106 L HA -0.275 4.067 4.340 0.003 0.000 0.440 106 L C 1.595 178.464 176.870 -0.003 0.000 1.262 106 L CA 0.777 55.621 54.840 0.008 0.000 0.837 106 L CB -2.065 40.007 42.059 0.023 0.000 1.689 106 L HN 2.326 nan 8.230 nan 0.000 0.890 107 G N -1.595 107.190 108.800 -0.025 0.000 2.168 107 G HA2 0.008 3.970 3.960 0.003 0.000 0.263 107 G HA3 0.008 3.970 3.960 0.003 0.000 0.263 107 G C 1.144 176.029 174.900 -0.024 0.000 0.977 107 G CA 0.716 45.787 45.100 -0.049 0.000 0.659 107 G HN 1.903 nan 8.290 nan 0.000 0.533 108 G N -1.875 106.927 108.800 0.005 0.000 2.201 108 G HA2 0.124 4.086 3.960 0.003 0.000 0.212 108 G HA3 0.124 4.086 3.960 0.003 0.000 0.212 108 G C 1.922 176.858 174.900 0.059 0.000 0.994 108 G CA 1.057 46.189 45.100 0.054 0.000 0.644 108 G HN 1.836 nan 8.290 nan 0.000 0.508 109 G N 0.858 109.679 108.800 0.034 0.000 2.422 109 G HA2 0.204 4.166 3.960 0.003 0.000 0.218 109 G HA3 0.204 4.166 3.960 0.003 0.000 0.218 109 G C 1.711 176.640 174.900 0.049 0.000 1.146 109 G CA 1.693 46.818 45.100 0.042 0.000 0.769 109 G HN 1.487 nan 8.290 nan 0.000 0.547 110 G N 0.032 108.856 108.800 0.040 0.000 2.679 110 G HA2 0.130 4.092 3.960 0.003 0.000 0.212 110 G HA3 0.130 4.092 3.960 0.003 0.000 0.212 110 G C 1.323 176.248 174.900 0.042 0.000 1.137 110 G CA 0.252 45.375 45.100 0.037 0.000 0.787 110 G HN 0.451 nan 8.290 nan 0.000 0.534 111 L N 0.226 121.480 121.223 0.052 0.000 2.858 111 L HA 0.207 4.549 4.340 0.003 0.000 0.251 111 L C 1.613 178.524 176.870 0.068 0.000 1.149 111 L CA 0.699 55.573 54.840 0.056 0.000 0.955 111 L CB 0.694 42.788 42.059 0.060 0.000 1.289 111 L HN 0.213 nan 8.230 nan 0.000 0.542 112 T N -4.825 109.775 114.554 0.077 0.000 3.288 112 T HA 0.223 4.575 4.350 0.003 0.000 0.293 112 T C 0.298 175.053 174.700 0.092 0.000 1.008 112 T CA -0.415 61.740 62.100 0.092 0.000 0.929 112 T CB -0.065 68.873 68.868 0.116 0.000 1.152 112 T HN 0.063 nan 8.240 nan 0.000 0.517 113 E N 2.639 122.883 120.200 0.074 0.000 2.220 113 E HA 0.344 4.696 4.350 0.003 0.000 0.272 113 E C 0.016 176.654 176.600 0.064 0.000 1.099 113 E CA -0.179 56.262 56.400 0.068 0.000 0.907 113 E CB 0.278 30.006 29.700 0.047 0.000 1.022 113 E HN 0.709 nan 8.360 nan 0.000 0.428 114 I N 0.408 121.025 120.570 0.079 0.000 2.498 114 I HA 0.421 4.593 4.170 0.003 0.000 0.290 114 I C -0.412 175.743 176.117 0.064 0.000 1.032 114 I CA -1.066 60.278 61.300 0.073 0.000 1.073 114 I CB 1.687 39.740 38.000 0.089 0.000 1.251 114 I HN 0.173 nan 8.210 nan 0.000 0.426 115 N N 5.334 124.060 118.700 0.043 0.000 2.434 115 N HA 0.420 5.162 4.740 0.003 0.000 0.266 115 N C -2.650 172.888 175.510 0.045 0.000 1.223 115 N CA -1.260 51.807 53.050 0.029 0.000 0.972 115 N CB 0.455 38.953 38.487 0.019 0.000 1.207 115 N HN 0.453 nan 8.380 nan 0.000 0.525 116 P HA 0.069 nan 4.420 nan 0.000 0.267 116 P C 0.403 177.727 177.300 0.039 0.000 1.205 116 P CA 0.868 63.997 63.100 0.048 0.000 0.765 116 P CB 0.529 32.251 31.700 0.037 0.000 0.828 117 G N 1.584 110.409 108.800 0.041 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 -0.054 174.867 174.900 0.035 0.000 0.986 117 G CA -0.337 44.783 45.100 0.033 0.000 0.643 117 G HN 0.532 nan 8.290 nan 0.000 0.522 118 E N -0.095 120.131 120.200 0.043 0.000 2.281 118 E HA 0.666 5.018 4.350 0.003 0.000 0.262 118 E C -0.024 176.607 176.600 0.053 0.000 0.933 118 E CA -0.828 55.598 56.400 0.044 0.000 0.809 118 E CB 1.634 31.361 29.700 0.045 0.000 1.242 118 E HN 0.470 nan 8.360 nan 0.000 0.418 119 K N -0.460 119.971 120.400 0.051 0.000 2.509 119 K HA 0.724 5.046 4.320 0.003 0.000 0.266 119 K C -1.078 175.558 176.600 0.060 0.000 0.987 119 K CA -0.760 55.562 56.287 0.058 0.000 0.868 119 K CB 2.424 34.954 32.500 0.051 0.000 1.421 119 K HN 0.406 nan 8.250 nan 0.000 0.444 120 T N 0.430 115.025 114.554 0.069 0.000 2.853 120 T HA 0.535 4.887 4.350 0.003 0.000 0.311 120 T C -1.732 173.013 174.700 0.076 0.000 1.307 120 T CA -0.812 61.330 62.100 0.069 0.000 1.019 120 T CB 1.013 69.929 68.868 0.079 0.000 1.264 120 T HN 0.580 nan 8.240 nan 0.000 0.497 121 I N 3.800 124.411 120.570 0.068 0.000 2.447 121 I HA 0.538 4.710 4.170 0.003 0.000 0.287 121 I C -1.103 175.060 176.117 0.077 0.000 1.023 121 I CA -0.935 60.407 61.300 0.069 0.000 1.083 121 I CB 1.838 39.864 38.000 0.044 0.000 1.245 121 I HN 0.445 nan 8.210 nan 0.000 0.434 122 L N 7.383 128.669 121.223 0.104 0.000 2.346 122 L HA 0.649 4.991 4.340 0.003 0.000 0.274 122 L C -0.713 176.221 176.870 0.108 0.000 1.007 122 L CA -0.189 54.724 54.840 0.121 0.000 0.818 122 L CB 1.684 43.850 42.059 0.178 0.000 1.284 122 L HN 0.614 nan 8.230 nan 0.000 0.424 123 R N 4.330 124.890 120.500 0.101 0.000 2.621 123 R HA 0.671 5.013 4.340 0.003 0.000 0.292 123 R C -1.957 174.438 176.300 0.158 0.000 0.969 123 R CA -0.574 55.566 56.100 0.067 0.000 0.887 123 R CB 1.455 31.774 30.300 0.032 0.000 1.180 123 R HN 0.688 nan 8.270 nan 0.000 0.450 124 F N 0.821 120.748 119.950 -0.038 0.000 2.601 124 F HA 0.477 5.006 4.527 0.003 0.000 0.309 124 F C -1.402 174.331 175.800 -0.112 0.000 1.089 124 F CA -1.170 56.788 58.000 -0.070 0.000 0.940 124 F CB 1.391 40.282 39.000 -0.181 0.000 1.273 124 F HN 0.320 nan 8.300 nan 0.000 0.450 125 K N 2.651 123.018 120.400 -0.054 0.000 2.276 125 K HA 0.670 4.992 4.320 0.003 0.000 0.285 125 K C -0.345 176.122 176.600 -0.222 0.000 1.062 125 K CA -0.464 55.541 56.287 -0.471 0.000 0.918 125 K CB 1.197 33.399 32.500 -0.497 0.000 1.055 125 K HN 0.945 nan 8.250 nan 0.000 0.477 126 A N 4.067 126.666 122.820 -0.368 0.000 2.990 126 A HA 0.064 4.386 4.320 0.003 0.000 0.282 126 A C 1.087 178.597 177.584 -0.124 0.000 1.688 126 A CA -0.283 51.657 52.037 -0.162 0.000 1.391 126 A CB -0.655 18.214 19.000 -0.219 0.000 1.112 126 A HN 0.929 nan 8.150 nan 0.000 0.588 127 T N -1.213 113.289 114.554 -0.086 0.000 3.035 127 T HA 0.053 4.405 4.350 0.003 0.000 0.268 127 T C 0.647 175.349 174.700 0.003 0.000 1.109 127 T CA 0.923 62.991 62.100 -0.054 0.000 1.119 127 T CB -0.206 68.638 68.868 -0.040 0.000 0.900 127 T HN 0.518 nan 8.240 nan 0.000 0.503 128 K N 2.712 123.123 120.400 0.018 0.000 2.323 128 K HA 0.440 4.762 4.320 0.003 0.000 0.259 128 K C -2.970 173.774 176.600 0.239 0.000 0.947 128 K CA -2.503 53.864 56.287 0.133 0.000 0.819 128 K CB 2.115 34.739 32.500 0.208 0.000 1.109 128 K HN 0.111 nan 8.250 nan 0.000 0.429 129 P HA 0.261 nan 4.420 nan 0.000 0.279 129 P C -0.172 177.202 177.300 0.123 0.000 1.239 129 P CA 0.060 63.334 63.100 0.291 0.000 0.789 129 P CB 1.478 33.365 31.700 0.312 0.000 0.933 130 G N 0.988 109.733 108.800 -0.092 0.000 2.369 130 G HA2 0.292 4.254 3.960 0.003 0.000 0.293 130 G HA3 0.292 4.254 3.960 0.003 0.000 0.293 130 G C -1.145 173.435 174.900 -0.533 0.000 1.301 130 G CA -0.363 44.081 45.100 -1.093 0.000 0.913 130 G HN 0.497 nan 8.290 nan 0.000 0.540 131 V N -1.986 117.504 119.914 -0.706 0.000 2.472 131 V HA 0.919 5.041 4.120 0.003 0.000 0.290 131 V C -0.475 175.400 176.094 -0.365 0.000 1.037 131 V CA -0.946 61.198 62.300 -0.260 0.000 0.908 131 V CB 0.886 32.597 31.823 -0.186 0.000 0.985 131 V HN 0.770 nan 8.190 nan 0.000 0.454 132 F N 1.736 121.649 119.950 -0.061 0.000 2.578 132 F HA 0.663 5.192 4.527 0.003 0.000 0.311 132 F C 0.125 175.907 175.800 -0.030 0.000 1.094 132 F CA -1.076 56.928 58.000 0.007 0.000 0.923 132 F CB 2.266 41.314 39.000 0.079 0.000 1.230 132 F HN 0.402 nan 8.300 nan 0.000 0.450 133 V N 2.444 122.409 119.914 0.085 0.000 2.881 133 V HA 0.182 4.304 4.120 0.003 0.000 0.303 133 V C -0.872 175.089 176.094 -0.222 0.000 1.070 133 V CA -0.188 62.009 62.300 -0.170 0.000 1.074 133 V CB 1.059 32.694 31.823 -0.313 0.000 1.012 133 V HN 0.647 nan 8.190 nan 0.000 0.482 134 Y N 2.406 122.535 120.300 -0.285 0.000 2.524 134 Y HA 0.855 5.407 4.550 0.003 0.000 0.347 134 Y C -0.719 175.001 175.900 -0.300 0.000 1.005 134 Y CA -1.528 56.292 58.100 -0.466 0.000 1.025 134 Y CB 1.304 39.311 38.460 -0.754 0.000 1.275 134 Y HN 0.866 nan 8.280 nan 0.000 0.460 135 H N 0.136 119.190 119.070 -0.027 0.000 3.003 135 H HA 0.529 5.087 4.556 0.003 0.000 0.327 135 H C -1.511 173.985 175.328 0.281 0.000 1.353 135 H CA -1.460 54.683 56.048 0.158 0.000 1.142 135 H CB 0.819 30.613 29.762 0.052 0.000 1.864 135 H HN 1.113 nan 8.280 nan 0.000 0.529 136 C N 1.547 121.182 119.300 0.558 0.000 2.652 136 C HA 0.776 5.238 4.460 0.003 0.000 0.412 136 C C 0.676 175.898 174.990 0.388 0.000 1.294 136 C CA 0.721 59.983 59.018 0.406 0.000 2.127 136 C CB -0.878 27.042 27.740 0.300 0.000 2.691 136 C HN 0.998 nan 8.230 nan 0.000 0.615 137 A N 6.034 128.997 122.820 0.239 0.000 3.399 137 A HA 0.493 4.815 4.320 0.003 0.000 0.262 137 A C -2.960 174.681 177.584 0.096 0.000 1.145 137 A CA -0.601 51.560 52.037 0.206 0.000 0.916 137 A CB 0.206 19.346 19.000 0.234 0.000 1.360 137 A HN 0.694 nan 8.150 nan 0.000 0.628 138 P HA 0.369 nan 4.420 nan 0.000 0.281 138 P C -2.609 174.675 177.300 -0.027 0.000 1.286 138 P CA -1.021 62.065 63.100 -0.024 0.000 0.772 138 P CB 0.366 31.996 31.700 -0.115 0.000 0.862 139 P HA -0.077 nan 4.420 nan 0.000 0.257 139 P C 1.127 178.423 177.300 -0.006 0.000 1.153 139 P CA 1.774 64.878 63.100 0.008 0.000 0.762 139 P CB -0.093 31.614 31.700 0.010 0.000 0.743 140 G N 2.970 111.775 108.800 0.007 0.000 2.217 140 G HA2 -0.297 3.665 3.960 0.003 0.000 0.246 140 G HA3 -0.297 3.665 3.960 0.003 0.000 0.246 140 G C 0.440 175.356 174.900 0.027 0.000 0.990 140 G CA 0.209 45.314 45.100 0.008 0.000 0.627 140 G HN 0.532 nan 8.290 nan 0.000 0.522 141 M N 0.792 120.398 119.600 0.010 0.000 3.262 141 M HA 0.282 4.764 4.480 0.003 0.000 0.450 141 M C 1.553 177.862 176.300 0.016 0.000 1.524 141 M CA -0.175 55.160 55.300 0.059 0.000 0.770 141 M CB 1.196 33.792 32.600 -0.007 0.000 1.459 141 M HN 0.031 nan 8.290 nan 0.000 0.517 142 V N 1.597 121.543 119.914 0.053 0.000 2.223 142 V HA -0.139 3.983 4.120 0.003 0.000 0.244 142 V C -0.493 175.669 176.094 0.112 0.000 1.045 142 V CA 1.995 64.344 62.300 0.081 0.000 1.000 142 V CB -1.679 30.202 31.823 0.096 0.000 0.635 142 V HN 0.369 nan 8.190 nan 0.000 0.445 143 P HA -0.241 nan 4.420 nan 0.000 0.216 143 P C 1.522 178.934 177.300 0.187 0.000 1.153 143 P CA 2.140 65.291 63.100 0.085 0.000 0.858 143 P CB -0.225 31.493 31.700 0.031 0.000 0.789 144 W N 1.400 122.746 121.300 0.077 0.000 2.335 144 W HA -0.174 4.488 4.660 0.003 0.000 0.311 144 W C 2.543 179.230 176.519 0.280 0.000 1.213 144 W CA 1.724 59.166 57.345 0.161 0.000 1.274 144 W CB -1.502 28.129 29.460 0.285 0.000 1.148 144 W HN 0.118 nan 8.180 nan 0.000 0.498 145 H N -1.441 117.607 119.070 -0.037 0.000 2.389 145 H HA -0.134 4.424 4.556 0.003 0.000 0.299 145 H C 2.169 177.453 175.328 -0.073 0.000 1.081 145 H CA 1.564 57.490 56.048 -0.203 0.000 1.345 145 H CB -0.215 29.501 29.762 -0.076 0.000 1.393 145 H HN -0.013 nan 8.280 nan 0.000 0.520 146 V N 1.260 121.257 119.914 0.139 0.000 2.295 146 V HA -0.203 3.919 4.120 0.003 0.000 0.246 146 V C 2.544 178.663 176.094 0.042 0.000 1.049 146 V CA 1.744 64.083 62.300 0.065 0.000 1.024 146 V CB -0.415 31.386 31.823 -0.036 0.000 0.648 146 V HN 0.411 nan 8.190 nan 0.000 0.447 147 V N -2.691 117.273 119.914 0.084 0.000 3.592 147 V HA 0.122 4.244 4.120 0.003 0.000 0.272 147 V C 1.445 177.672 176.094 0.222 0.000 1.228 147 V CA 1.374 63.762 62.300 0.147 0.000 1.173 147 V CB -0.239 31.740 31.823 0.261 0.000 0.873 147 V HN 0.392 nan 8.190 nan 0.000 0.476 148 S N 0.635 116.403 115.700 0.114 0.000 2.568 148 S HA 0.523 4.995 4.470 0.003 0.000 0.232 148 S C 1.535 176.227 174.600 0.153 0.000 0.975 148 S CA 0.547 58.817 58.200 0.117 0.000 0.949 148 S CB 0.433 63.507 63.200 -0.209 0.000 0.829 148 S HN 1.288 nan 8.310 nan 0.000 0.479 149 G N 1.678 110.541 108.800 0.106 0.000 2.157 149 G HA2 -0.254 3.708 3.960 0.003 0.000 0.239 149 G HA3 -0.254 3.708 3.960 0.003 0.000 0.239 149 G C 0.194 175.116 174.900 0.036 0.000 0.982 149 G CA 0.069 45.203 45.100 0.058 0.000 0.650 149 G HN 0.481 nan 8.290 nan 0.000 0.527 150 M N 1.725 121.339 119.600 0.023 0.000 3.422 150 M HA 0.432 4.914 4.480 0.003 0.000 0.248 150 M C 0.257 176.741 176.300 0.306 0.000 1.433 150 M CA 0.113 55.444 55.300 0.052 0.000 1.592 150 M CB -0.574 31.949 32.600 -0.127 0.000 1.078 150 M HN 0.578 nan 8.290 nan 0.000 0.578 151 N N 0.364 119.222 118.700 0.263 0.000 2.710 151 N HA 0.880 5.622 4.740 0.003 0.000 0.257 151 N C -0.817 174.567 175.510 -0.211 0.000 1.327 151 N CA -0.851 52.248 53.050 0.081 0.000 0.861 151 N CB 1.391 39.886 38.487 0.015 0.000 1.532 151 N HN 0.216 nan 8.380 nan 0.000 0.499 152 G N -0.790 107.514 108.800 -0.826 0.000 2.677 152 G HA2 0.900 4.862 3.960 0.003 0.000 0.283 152 G HA3 0.900 4.862 3.960 0.003 0.000 0.283 152 G C -1.773 172.553 174.900 -0.956 0.000 1.221 152 G CA -0.259 44.300 45.100 -0.902 0.000 0.851 152 G HN 1.141 nan 8.290 nan 0.000 0.504 153 A N -1.042 121.309 122.820 -0.783 0.000 2.610 153 A HA 0.814 5.136 4.320 0.003 0.000 0.291 153 A C -1.187 176.347 177.584 -0.084 0.000 1.086 153 A CA -0.046 51.774 52.037 -0.362 0.000 0.677 153 A CB 1.116 19.870 19.000 -0.410 0.000 1.278 153 A HN 2.010 nan 8.150 nan 0.000 0.414 154 I N -1.862 118.745 120.570 0.061 0.000 2.934 154 I HA 0.863 5.035 4.170 0.003 0.000 0.306 154 I C -0.819 175.326 176.117 0.047 0.000 1.110 154 I CA -1.126 60.213 61.300 0.066 0.000 1.019 154 I CB 2.293 40.407 38.000 0.190 0.000 1.227 154 I HN 0.807 nan 8.210 nan 0.000 0.434 155 M N 4.825 124.424 119.600 -0.002 0.000 2.253 155 M HA 0.570 5.052 4.480 0.003 0.000 0.314 155 M C -1.923 174.415 176.300 0.063 0.000 1.019 155 M CA -0.685 54.638 55.300 0.038 0.000 0.932 155 M CB 1.866 34.443 32.600 -0.039 0.000 1.606 155 M HN 0.542 nan 8.290 nan 0.000 0.430 156 V N 6.809 126.827 119.914 0.173 0.000 2.277 156 V HA 0.344 4.466 4.120 0.003 0.000 0.269 156 V C -0.072 176.148 176.094 0.211 0.000 1.036 156 V CA -0.559 61.819 62.300 0.131 0.000 0.821 156 V CB 0.758 32.676 31.823 0.159 0.000 1.052 156 V HN 0.831 nan 8.190 nan 0.000 0.462 157 L N 6.835 128.074 121.223 0.027 0.000 2.417 157 L HA 0.372 4.714 4.340 0.003 0.000 0.268 157 L C -2.124 174.814 176.870 0.115 0.000 1.158 157 L CA -1.581 53.269 54.840 0.018 0.000 0.819 157 L CB 1.036 42.986 42.059 -0.181 0.000 1.112 157 L HN 0.352 nan 8.230 nan 0.000 0.458 158 P HA 0.096 nan 4.420 nan 0.000 0.269 158 P C 0.005 177.419 177.300 0.190 0.000 1.215 158 P CA -0.177 62.996 63.100 0.122 0.000 0.780 158 P CB 0.529 32.263 31.700 0.057 0.000 0.898 159 R N 2.190 122.777 120.500 0.146 0.000 2.152 159 R HA -0.133 4.209 4.340 0.003 0.000 0.232 159 R C 1.401 177.721 176.300 0.034 0.000 1.117 159 R CA 1.201 57.349 56.100 0.080 0.000 0.981 159 R CB -0.208 30.103 30.300 0.018 0.000 0.870 159 R HN 0.631 nan 8.270 nan 0.000 0.451 160 E N 0.789 121.031 120.200 0.071 0.000 2.437 160 E HA 0.099 4.451 4.350 0.003 0.000 0.189 160 E C 0.588 177.260 176.600 0.121 0.000 1.054 160 E CA 0.565 57.023 56.400 0.096 0.000 0.874 160 E CB 0.065 29.840 29.700 0.127 0.000 1.011 160 E HN 0.262 nan 8.360 nan 0.000 0.474 161 G N 1.078 109.911 108.800 0.055 0.000 2.782 161 G HA2 -0.252 3.710 3.960 0.003 0.000 0.228 161 G HA3 -0.252 3.710 3.960 0.003 0.000 0.228 161 G C -0.452 174.352 174.900 -0.160 0.000 1.372 161 G CA -0.206 44.849 45.100 -0.074 0.000 0.862 161 G HN 0.235 nan 8.290 nan 0.000 0.547 162 L N 0.419 121.444 121.223 -0.330 0.000 2.418 162 L HA 0.699 5.041 4.340 0.003 0.000 0.265 162 L C 0.618 177.234 176.870 -0.422 0.000 1.143 162 L CA -0.538 54.082 54.840 -0.367 0.000 0.809 162 L CB 1.158 42.970 42.059 -0.412 0.000 1.124 162 L HN 0.725 nan 8.230 nan 0.000 0.456 163 H N -1.459 117.561 119.070 -0.084 0.000 2.980 163 H HA 0.301 4.859 4.556 0.003 0.000 0.367 163 H C -1.029 174.283 175.328 -0.026 0.000 1.206 163 H CA -0.993 55.007 56.048 -0.080 0.000 1.126 163 H CB 1.319 31.051 29.762 -0.050 0.000 1.838 163 H HN 0.619 nan 8.280 nan 0.000 0.552 164 D N -0.222 120.144 120.400 -0.058 0.000 2.478 164 D HA 0.148 4.790 4.640 0.003 0.000 0.269 164 D C 1.571 177.886 176.300 0.026 0.000 1.232 164 D CA -0.312 53.600 54.000 -0.147 0.000 1.059 164 D CB 0.162 40.754 40.800 -0.346 0.000 1.104 164 D HN 0.666 nan 8.370 nan 0.000 0.566 165 G N -1.062 107.758 108.800 0.033 0.000 2.535 165 G HA2 -0.239 3.723 3.960 0.003 0.000 0.218 165 G HA3 -0.239 3.723 3.960 0.003 0.000 0.218 165 G C 0.967 175.888 174.900 0.035 0.000 1.122 165 G CA 0.436 45.565 45.100 0.048 0.000 0.769 165 G HN 0.514 nan 8.290 nan 0.000 0.549 166 K N -0.639 119.775 120.400 0.024 0.000 2.358 166 K HA 0.365 4.687 4.320 0.003 0.000 0.197 166 K C 1.491 178.096 176.600 0.010 0.000 1.025 166 K CA 0.357 56.653 56.287 0.014 0.000 1.104 166 K CB 0.761 33.268 32.500 0.012 0.000 0.855 166 K HN 0.210 nan 8.250 nan 0.000 0.531 167 G N 1.504 110.318 108.800 0.023 0.000 2.175 167 G HA2 -0.214 3.748 3.960 0.003 0.000 0.244 167 G HA3 -0.214 3.748 3.960 0.003 0.000 0.244 167 G C -0.221 174.746 174.900 0.111 0.000 0.982 167 G CA -0.309 44.804 45.100 0.022 0.000 0.641 167 G HN 0.038 nan 8.290 nan 0.000 0.527 168 K N 1.283 121.712 120.400 0.049 0.000 2.339 168 K HA 0.652 4.974 4.320 0.003 0.000 0.286 168 K C 0.882 177.447 176.600 -0.060 0.000 1.050 168 K CA 0.384 56.673 56.287 0.004 0.000 0.956 168 K CB 1.179 33.643 32.500 -0.060 0.000 0.990 168 K HN 0.713 nan 8.250 nan 0.000 0.475 169 A N 4.005 126.757 122.820 -0.113 0.000 2.520 169 A HA 0.216 4.538 4.320 0.003 0.000 0.235 169 A C -0.107 177.251 177.584 -0.377 0.000 1.065 169 A CA 0.040 51.826 52.037 -0.419 0.000 0.764 169 A CB 0.014 18.794 19.000 -0.366 0.000 1.002 169 A HN 0.670 nan 8.150 nan 0.000 0.502 170 L N 2.431 123.385 121.223 -0.448 0.000 2.377 170 L HA 0.350 4.692 4.340 0.003 0.000 0.270 170 L C -0.464 176.302 176.870 -0.173 0.000 0.991 170 L CA -0.198 54.353 54.840 -0.480 0.000 0.851 170 L CB 1.985 43.536 42.059 -0.847 0.000 1.218 170 L HN 0.718 nan 8.230 nan 0.000 0.420 171 T N 1.668 116.231 114.554 0.015 0.000 2.770 171 T HA 0.455 4.807 4.350 0.003 0.000 0.283 171 T C -0.546 174.278 174.700 0.206 0.000 0.988 171 T CA -0.415 61.677 62.100 -0.013 0.000 0.957 171 T CB 0.585 69.387 68.868 -0.111 0.000 0.930 171 T HN 0.278 nan 8.240 nan 0.000 0.443 172 Y N 0.616 121.045 120.300 0.215 0.000 2.335 172 Y HA 0.530 5.082 4.550 0.003 0.000 0.323 172 Y C 0.725 176.601 175.900 -0.040 0.000 1.224 172 Y CA -1.362 56.731 58.100 -0.012 0.000 1.241 172 Y CB 0.540 38.945 38.460 -0.091 0.000 1.235 172 Y HN 0.424 nan 8.280 nan 0.000 0.492 173 D N 0.958 121.432 120.400 0.125 0.000 2.271 173 D HA 0.019 4.661 4.640 0.003 0.000 0.206 173 D C -0.104 176.260 176.300 0.105 0.000 0.967 173 D CA 1.020 55.062 54.000 0.070 0.000 0.867 173 D CB 0.338 41.156 40.800 0.030 0.000 0.960 173 D HN 0.757 nan 8.370 nan 0.000 0.509 174 K N -0.341 120.132 120.400 0.121 0.000 2.555 174 K HA 0.622 4.943 4.320 0.003 0.000 0.279 174 K C -1.361 175.131 176.600 -0.181 0.000 0.986 174 K CA -0.875 55.404 56.287 -0.014 0.000 0.880 174 K CB 2.445 34.857 32.500 -0.147 0.000 1.474 174 K HN -0.095 nan 8.250 nan 0.000 0.433 175 I N 1.031 121.396 120.570 -0.341 0.000 2.722 175 I HA 0.507 4.679 4.170 0.003 0.000 0.295 175 I C -1.893 173.965 176.117 -0.431 0.000 1.161 175 I CA -0.823 60.223 61.300 -0.423 0.000 1.032 175 I CB 1.639 39.356 38.000 -0.473 0.000 1.244 175 I HN 0.718 nan 8.210 nan 0.000 0.421 176 Y N 5.908 126.161 120.300 -0.078 0.000 2.536 176 Y HA 0.477 5.028 4.550 0.003 0.000 0.347 176 Y C -1.177 174.704 175.900 -0.031 0.000 1.000 176 Y CA -0.611 57.430 58.100 -0.099 0.000 1.051 176 Y CB 1.833 40.206 38.460 -0.144 0.000 1.259 176 Y HN 0.426 nan 8.280 nan 0.000 0.468 177 Y N 2.057 122.349 120.300 -0.014 0.000 2.338 177 Y HA 0.678 5.230 4.550 0.003 0.000 0.328 177 Y C -1.648 174.147 175.900 -0.175 0.000 0.965 177 Y CA -1.884 56.165 58.100 -0.084 0.000 1.208 177 Y CB 0.877 39.298 38.460 -0.066 0.000 1.132 177 Y HN 0.340 nan 8.280 nan 0.000 0.469 178 V N 6.435 126.072 119.914 -0.462 0.000 2.328 178 V HA 0.588 4.709 4.120 0.003 0.000 0.278 178 V C 0.491 176.030 176.094 -0.926 0.000 1.021 178 V CA -0.421 61.419 62.300 -0.767 0.000 0.838 178 V CB 1.129 32.461 31.823 -0.818 0.000 0.999 178 V HN 0.988 nan 8.190 nan 0.000 0.447 179 G N 3.458 111.695 108.800 -0.939 0.000 2.322 179 G HA2 0.552 4.514 3.960 0.003 0.000 0.309 179 G HA3 0.552 4.514 3.960 0.003 0.000 0.309 179 G C -0.581 174.151 174.900 -0.280 0.000 1.121 179 G CA -0.332 44.411 45.100 -0.594 0.000 0.886 179 G HN 0.706 nan 8.290 nan 0.000 0.447 180 E N 1.246 121.379 120.200 -0.111 0.000 2.175 180 E HA 0.428 4.780 4.350 0.003 0.000 0.278 180 E C -0.719 175.844 176.600 -0.061 0.000 0.969 180 E CA -0.681 55.776 56.400 0.095 0.000 0.796 180 E CB 1.272 31.179 29.700 0.345 0.000 1.104 180 E HN 0.349 nan 8.360 nan 0.000 0.395 181 Q N 3.542 123.234 119.800 -0.180 0.000 2.330 181 Q HA 0.213 4.555 4.340 0.003 0.000 0.269 181 Q C -1.771 173.936 176.000 -0.489 0.000 1.022 181 Q CA -0.822 54.740 55.803 -0.401 0.000 0.796 181 Q CB 1.330 29.660 28.738 -0.680 0.000 1.271 181 Q HN 0.534 nan 8.270 nan 0.000 0.450 182 D N 3.397 123.575 120.400 -0.370 0.000 2.274 182 D HA 0.302 4.943 4.640 0.003 0.000 0.239 182 D C -0.818 175.270 176.300 -0.354 0.000 1.104 182 D CA -0.174 53.640 54.000 -0.309 0.000 0.840 182 D CB 0.440 41.178 40.800 -0.104 0.000 1.100 182 D HN 0.215 nan 8.370 nan 0.000 0.477 183 F N 1.047 120.845 119.950 -0.253 0.000 2.507 183 F HA 0.381 4.910 4.527 0.003 0.000 0.327 183 F C -0.388 175.167 175.800 -0.408 0.000 1.068 183 F CA -1.075 56.827 58.000 -0.162 0.000 0.965 183 F CB 1.472 40.374 39.000 -0.163 0.000 1.192 183 F HN 0.197 nan 8.300 nan 0.000 0.476 184 Y N 1.476 121.951 120.300 0.292 0.000 2.705 184 Y HA 0.468 5.020 4.550 0.003 0.000 0.355 184 Y C -0.658 175.355 175.900 0.190 0.000 1.039 184 Y CA -0.997 57.228 58.100 0.208 0.000 1.233 184 Y CB 0.892 39.443 38.460 0.152 0.000 1.103 184 Y HN 0.142 nan 8.280 nan 0.000 0.624 185 V N 4.089 124.162 119.914 0.265 0.000 2.432 185 V HA 0.343 4.465 4.120 0.003 0.000 0.275 185 V C -2.103 174.221 176.094 0.383 0.000 1.043 185 V CA -2.202 60.247 62.300 0.249 0.000 0.925 185 V CB 1.138 32.974 31.823 0.023 0.000 0.985 185 V HN 0.383 nan 8.190 nan 0.000 0.466 186 P HA 0.329 nan 4.420 nan 0.000 0.269 186 P C -0.426 177.043 177.300 0.280 0.000 1.215 186 P CA -0.149 63.129 63.100 0.297 0.000 0.780 186 P CB 0.615 32.514 31.700 0.331 0.000 0.898 187 R N 1.105 121.687 120.500 0.136 0.000 2.807 187 R HA 0.355 4.697 4.340 0.003 0.000 0.276 187 R C -0.316 175.982 176.300 -0.004 0.000 0.979 187 R CA -0.821 55.277 56.100 -0.003 0.000 0.928 187 R CB 1.335 31.543 30.300 -0.153 0.000 1.191 187 R HN 0.509 nan 8.270 nan 0.000 0.471 188 D N -0.448 119.929 120.400 -0.038 0.000 2.478 188 D HA -0.045 4.597 4.640 0.003 0.000 0.269 188 D C 0.661 176.939 176.300 -0.037 0.000 1.232 188 D CA -0.550 53.434 54.000 -0.027 0.000 1.059 188 D CB 0.427 41.205 40.800 -0.036 0.000 1.104 188 D HN 0.631 nan 8.370 nan 0.000 0.566 189 E N -0.973 119.212 120.200 -0.026 0.000 2.463 189 E HA -0.186 4.166 4.350 0.003 0.000 0.201 189 E C 0.490 177.068 176.600 -0.037 0.000 1.045 189 E CA 0.670 57.054 56.400 -0.026 0.000 0.872 189 E CB -0.405 29.285 29.700 -0.017 0.000 0.797 189 E HN 0.270 nan 8.360 nan 0.000 0.538 190 N N 0.169 118.841 118.700 -0.046 0.000 2.280 190 N HA 0.071 4.813 4.740 0.003 0.000 0.192 190 N C 0.969 176.434 175.510 -0.076 0.000 1.109 190 N CA 0.843 53.862 53.050 -0.051 0.000 0.855 190 N CB 1.336 39.797 38.487 -0.044 0.000 0.974 190 N HN 0.436 nan 8.380 nan 0.000 0.482 191 G N 0.798 109.537 108.800 -0.101 0.000 2.175 191 G HA2 -0.257 3.705 3.960 0.003 0.000 0.244 191 G HA3 -0.257 3.705 3.960 0.003 0.000 0.244 191 G C -0.087 174.661 174.900 -0.253 0.000 0.982 191 G CA -0.068 44.934 45.100 -0.164 0.000 0.641 191 G HN 0.201 nan 8.290 nan 0.000 0.527 192 K N 0.347 120.639 120.400 -0.180 0.000 2.205 192 K HA 0.593 4.915 4.320 0.003 0.000 0.279 192 K C 0.195 176.691 176.600 -0.175 0.000 1.027 192 K CA -0.569 55.617 56.287 -0.169 0.000 0.932 192 K CB 0.315 32.774 32.500 -0.068 0.000 1.032 192 K HN 0.288 nan 8.250 nan 0.000 0.466 193 Y N 1.757 122.067 120.300 0.016 0.000 2.511 193 Y HA -0.006 4.546 4.550 0.003 0.000 0.332 193 Y C 0.846 176.740 175.900 -0.012 0.000 1.177 193 Y CA 0.272 58.390 58.100 0.030 0.000 1.422 193 Y CB 0.585 39.074 38.460 0.048 0.000 1.271 193 Y HN 0.285 nan 8.280 nan 0.000 0.550 194 K N 3.420 123.901 120.400 0.135 0.000 2.098 194 K HA 0.421 4.743 4.320 0.003 0.000 0.257 194 K C -0.705 175.810 176.600 -0.143 0.000 0.999 194 K CA -0.899 55.341 56.287 -0.077 0.000 0.924 194 K CB 0.949 33.333 32.500 -0.194 0.000 1.028 194 K HN 0.502 nan 8.250 nan 0.000 0.466 195 K N 1.379 121.589 120.400 -0.317 0.000 2.318 195 K HA 0.409 4.731 4.320 0.003 0.000 0.249 195 K C -1.284 175.064 176.600 -0.419 0.000 0.942 195 K CA -0.776 55.396 56.287 -0.192 0.000 0.808 195 K CB 1.379 33.835 32.500 -0.073 0.000 1.189 195 K HN 0.383 nan 8.250 nan 0.000 0.428 196 Y N 0.029 120.436 120.300 0.179 0.000 2.545 196 Y HA 0.164 4.716 4.550 0.003 0.000 0.348 196 Y C 1.073 177.111 175.900 0.232 0.000 1.002 196 Y CA -0.789 57.414 58.100 0.172 0.000 1.039 196 Y CB 1.905 40.447 38.460 0.137 0.000 1.271 196 Y HN 0.639 nan 8.280 nan 0.000 0.467 197 E N 1.315 121.670 120.200 0.259 0.000 2.107 197 E HA 0.148 4.500 4.350 0.003 0.000 0.191 197 E C -0.051 176.628 176.600 0.132 0.000 0.982 197 E CA 0.937 57.445 56.400 0.179 0.000 0.809 197 E CB 0.268 30.032 29.700 0.106 0.000 0.756 197 E HN 0.539 nan 8.360 nan 0.000 0.459 198 A N -0.012 122.784 122.820 -0.041 0.000 2.515 198 A HA 0.413 4.735 4.320 0.003 0.000 0.296 198 A C -2.308 174.961 177.584 -0.524 0.000 1.094 198 A CA -1.408 50.480 52.037 -0.248 0.000 0.718 198 A CB 1.067 20.029 19.000 -0.062 0.000 1.307 198 A HN -0.221 nan 8.150 nan 0.000 0.408 199 P HA -0.178 nan 4.420 nan 0.000 0.214 199 P C 1.697 179.085 177.300 0.147 0.000 1.169 199 P CA 2.556 65.540 63.100 -0.193 0.000 0.908 199 P CB 0.135 31.832 31.700 -0.006 0.000 0.791 200 G N -0.505 108.390 108.800 0.158 0.000 2.462 200 G HA2 -0.261 3.701 3.960 0.003 0.000 0.220 200 G HA3 -0.261 3.701 3.960 0.003 0.000 0.220 200 G C 1.149 176.024 174.900 -0.041 0.000 1.121 200 G CA 0.934 46.092 45.100 0.097 0.000 0.758 200 G HN 0.200 nan 8.290 nan 0.000 0.559 201 D N 0.885 121.248 120.400 -0.062 0.000 2.178 201 D HA -0.020 4.622 4.640 0.003 0.000 0.201 201 D C 2.603 178.739 176.300 -0.272 0.000 0.980 201 D CA 1.156 55.124 54.000 -0.053 0.000 0.842 201 D CB -0.196 40.661 40.800 0.094 0.000 0.948 201 D HN 0.370 nan 8.370 nan 0.000 0.472 202 A N -0.570 121.913 122.820 -0.562 0.000 2.218 202 A HA -0.031 4.291 4.320 0.003 0.000 0.209 202 A C 1.802 179.110 177.584 -0.460 0.000 1.168 202 A CA -0.045 51.377 52.037 -1.026 0.000 0.804 202 A CB -0.540 17.809 19.000 -1.085 0.000 0.834 202 A HN 0.212 nan 8.150 nan 0.000 0.482 203 Y N 1.039 121.051 120.300 -0.480 0.000 2.014 203 Y HA -0.330 4.222 4.550 0.003 0.000 0.272 203 Y C 2.302 177.935 175.900 -0.446 0.000 1.164 203 Y CA 2.624 60.308 58.100 -0.694 0.000 1.114 203 Y CB -0.203 37.733 38.460 -0.873 0.000 0.961 203 Y HN 0.460 nan 8.280 nan 0.000 0.489 204 E N -0.381 119.691 120.200 -0.214 0.000 2.058 204 E HA -0.250 4.102 4.350 0.003 0.000 0.194 204 E C 1.848 178.332 176.600 -0.193 0.000 0.997 204 E CA 1.469 57.760 56.400 -0.182 0.000 0.801 204 E CB -0.186 29.491 29.700 -0.039 0.000 0.746 204 E HN 0.555 nan 8.360 nan 0.000 0.450 205 D N -0.373 119.950 120.400 -0.128 0.000 2.117 205 D HA -0.114 4.528 4.640 0.003 0.000 0.197 205 D C 1.956 178.219 176.300 -0.061 0.000 0.987 205 D CA 1.270 55.248 54.000 -0.035 0.000 0.829 205 D CB -0.434 40.423 40.800 0.096 0.000 0.961 205 D HN 0.110 nan 8.370 nan 0.000 0.460 206 T N 0.354 114.818 114.554 -0.150 0.000 2.777 206 T HA -0.073 4.279 4.350 0.003 0.000 0.266 206 T C 2.232 176.832 174.700 -0.166 0.000 1.040 206 T CA 0.602 62.651 62.100 -0.086 0.000 1.141 206 T CB -0.292 68.545 68.868 -0.051 0.000 0.868 206 T HN -0.031 nan 8.240 nan 0.000 0.444 207 V N 1.669 121.351 119.914 -0.387 0.000 2.490 207 V HA -0.166 3.956 4.120 0.003 0.000 0.250 207 V C 2.484 178.464 176.094 -0.190 0.000 1.061 207 V CA 1.541 63.621 62.300 -0.366 0.000 1.064 207 V CB -0.526 30.968 31.823 -0.548 0.000 0.670 207 V HN 0.453 nan 8.190 nan 0.000 0.461 208 K N -0.063 120.257 120.400 -0.133 0.000 2.057 208 K HA -0.143 4.179 4.320 0.003 0.000 0.207 208 K C 2.020 178.615 176.600 -0.010 0.000 1.049 208 K CA 1.528 57.781 56.287 -0.057 0.000 0.931 208 K CB -0.083 32.400 32.500 -0.029 0.000 0.714 208 K HN 0.361 nan 8.250 nan 0.000 0.440 209 V N 1.401 121.333 119.914 0.030 0.000 2.358 209 V HA -0.239 3.883 4.120 0.003 0.000 0.246 209 V C 2.327 178.494 176.094 0.122 0.000 1.047 209 V CA 1.689 64.065 62.300 0.126 0.000 1.035 209 V CB -0.361 31.598 31.823 0.227 0.000 0.658 209 V HN 0.370 nan 8.190 nan 0.000 0.452 210 M N -0.580 118.983 119.600 -0.062 0.000 2.108 210 M HA -0.201 4.281 4.480 0.003 0.000 0.261 210 M C 2.360 178.550 176.300 -0.183 0.000 1.066 210 M CA 1.847 56.924 55.300 -0.372 0.000 1.107 210 M CB -0.480 31.850 32.600 -0.450 0.000 1.356 210 M HN 0.162 nan 8.290 nan 0.000 0.406 211 R N -0.239 120.204 120.500 -0.095 0.000 2.241 211 R HA -0.102 4.240 4.340 0.003 0.000 0.224 211 R C 2.138 178.437 176.300 -0.002 0.000 1.101 211 R CA 1.701 57.771 56.100 -0.050 0.000 0.995 211 R CB -0.609 29.666 30.300 -0.042 0.000 0.870 211 R HN 0.538 nan 8.270 nan 0.000 0.463 212 T N -1.806 112.770 114.554 0.036 0.000 3.085 212 T HA 0.066 4.418 4.350 0.003 0.000 0.263 212 T C 1.076 175.829 174.700 0.089 0.000 1.127 212 T CA 0.171 62.309 62.100 0.063 0.000 1.103 212 T CB -0.134 68.787 68.868 0.088 0.000 0.921 212 T HN 0.281 nan 8.240 nan 0.000 0.510 213 L N 0.389 121.675 121.223 0.105 0.000 4.001 213 L HA -0.142 4.200 4.340 0.003 0.000 0.413 213 L C -0.509 176.493 176.870 0.220 0.000 1.185 213 L CA 0.601 55.529 54.840 0.146 0.000 0.963 213 L CB -2.779 39.328 42.059 0.081 0.000 1.976 213 L HN 0.391 nan 8.230 nan 0.000 0.939 214 T N 0.604 115.318 114.554 0.266 0.000 2.934 214 T HA 0.414 4.766 4.350 0.003 0.000 0.328 214 T C -2.108 172.661 174.700 0.115 0.000 1.068 214 T CA -0.985 61.214 62.100 0.164 0.000 1.018 214 T CB 1.912 70.838 68.868 0.098 0.000 1.009 214 T HN 0.009 nan 8.240 nan 0.000 0.471 215 P HA 0.130 nan 4.420 nan 0.000 0.271 215 P C 0.981 178.157 177.300 -0.208 0.000 1.218 215 P CA -0.253 62.505 63.100 -0.570 0.000 0.780 215 P CB 0.931 32.245 31.700 -0.644 0.000 0.901 216 T N -1.304 113.183 114.554 -0.112 0.000 3.054 216 T HA 0.037 4.389 4.350 0.003 0.000 0.259 216 T C 0.243 174.860 174.700 -0.138 0.000 1.092 216 T CA 0.806 62.930 62.100 0.041 0.000 1.121 216 T CB -0.479 68.581 68.868 0.321 0.000 0.912 216 T HN 0.527 nan 8.240 nan 0.000 0.489 217 H N -0.925 118.073 119.070 -0.119 0.000 2.996 217 H HA 0.704 5.262 4.556 0.003 0.000 0.368 217 H C -1.554 173.684 175.328 -0.150 0.000 1.185 217 H CA -0.873 55.119 56.048 -0.093 0.000 1.160 217 H CB 2.278 32.036 29.762 -0.007 0.000 1.820 217 H HN 0.016 nan 8.280 nan 0.000 0.547 218 V N 3.088 122.962 119.914 -0.067 0.000 2.462 218 V HA 0.480 4.602 4.120 0.003 0.000 0.288 218 V C -0.618 175.320 176.094 -0.261 0.000 1.020 218 V CA -0.722 61.466 62.300 -0.186 0.000 0.857 218 V CB 1.302 33.000 31.823 -0.208 0.000 1.013 218 V HN 0.680 nan 8.190 nan 0.000 0.431 219 V N 1.176 120.940 119.914 -0.249 0.000 3.102 219 V HA 0.799 4.921 4.120 0.003 0.000 0.312 219 V C -1.190 174.779 176.094 -0.208 0.000 1.135 219 V CA -0.859 61.270 62.300 -0.284 0.000 1.022 219 V CB 2.549 34.329 31.823 -0.071 0.000 1.056 219 V HN 0.389 nan 8.190 nan 0.000 0.436 220 F N 1.018 120.887 119.950 -0.136 0.000 2.450 220 F HA 0.570 5.099 4.527 0.003 0.000 0.332 220 F C 1.210 176.905 175.800 -0.175 0.000 1.093 220 F CA -0.841 57.047 58.000 -0.186 0.000 1.003 220 F CB 0.655 39.547 39.000 -0.180 0.000 1.151 220 F HN 0.921 nan 8.300 nan 0.000 0.474 221 N N 1.422 120.112 118.700 -0.017 0.000 2.721 221 N HA -0.240 4.502 4.740 0.003 0.000 0.249 221 N C 1.014 176.515 175.510 -0.014 0.000 1.072 221 N CA 0.576 53.583 53.050 -0.071 0.000 0.710 221 N CB -0.677 37.755 38.487 -0.092 0.000 0.993 221 N HN 1.170 nan 8.380 nan 0.000 0.547 222 G N -1.989 106.820 108.800 0.015 0.000 2.184 222 G HA2 -0.058 3.904 3.960 0.003 0.000 0.264 222 G HA3 -0.058 3.904 3.960 0.003 0.000 0.264 222 G C 0.007 174.979 174.900 0.120 0.000 0.975 222 G CA 0.733 45.895 45.100 0.102 0.000 0.642 222 G HN 1.355 nan 8.290 nan 0.000 0.536 223 A N -1.766 121.087 122.820 0.055 0.000 2.583 223 A HA 0.737 5.059 4.320 0.003 0.000 0.292 223 A C -0.234 177.339 177.584 -0.018 0.000 1.045 223 A CA 0.088 52.136 52.037 0.018 0.000 0.672 223 A CB 0.795 19.785 19.000 -0.018 0.000 1.283 223 A HN 1.461 nan 8.150 nan 0.000 0.419 224 V N 1.319 121.220 119.914 -0.021 0.000 2.673 224 V HA 0.408 4.530 4.120 0.003 0.000 0.303 224 V C 1.744 177.803 176.094 -0.058 0.000 1.046 224 V CA 1.915 64.184 62.300 -0.052 0.000 1.126 224 V CB 0.635 32.446 31.823 -0.020 0.000 0.934 224 V HN 2.531 nan 8.190 nan 0.000 0.487 225 G N 3.757 112.504 108.800 -0.088 0.000 2.175 225 G HA2 -0.281 3.681 3.960 0.003 0.000 0.265 225 G HA3 -0.281 3.681 3.960 0.003 0.000 0.265 225 G C 1.022 175.881 174.900 -0.067 0.000 0.979 225 G CA 0.656 45.706 45.100 -0.085 0.000 0.663 225 G HN 1.415 nan 8.290 nan 0.000 0.533 226 A N -0.633 122.155 122.820 -0.053 0.000 2.019 226 A HA 0.311 4.633 4.320 0.003 0.000 0.219 226 A C 1.916 179.462 177.584 -0.063 0.000 1.164 226 A CA 1.634 53.647 52.037 -0.041 0.000 0.644 226 A CB -0.120 18.864 19.000 -0.026 0.000 0.805 226 A HN 0.953 nan 8.150 nan 0.000 0.449 227 L N 0.510 121.685 121.223 -0.081 0.000 3.141 227 L HA 0.197 4.539 4.340 0.003 0.000 0.267 227 L C 0.472 177.247 176.870 -0.158 0.000 1.281 227 L CA 0.009 54.765 54.840 -0.141 0.000 1.037 227 L CB 0.003 41.955 42.059 -0.178 0.000 1.407 227 L HN 0.433 nan 8.230 nan 0.000 0.566 228 T N -4.232 110.239 114.554 -0.137 0.000 2.883 228 T HA 0.796 5.148 4.350 0.003 0.000 0.284 228 T C 0.839 175.547 174.700 0.013 0.000 1.041 228 T CA 0.085 62.100 62.100 -0.142 0.000 1.007 228 T CB 2.379 71.044 68.868 -0.338 0.000 1.220 228 T HN 0.254 nan 8.240 nan 0.000 0.552 229 G N 1.213 110.096 108.800 0.139 0.000 2.622 229 G HA2 -0.311 3.650 3.960 0.003 0.000 0.307 229 G HA3 -0.311 3.650 3.960 0.003 0.000 0.307 229 G C 0.394 175.333 174.900 0.066 0.000 1.226 229 G CA 0.702 45.864 45.100 0.103 0.000 0.997 229 G HN 0.820 nan 8.290 nan 0.000 0.551 230 D N 1.234 121.660 120.400 0.043 0.000 2.392 230 D HA 0.058 4.700 4.640 0.003 0.000 0.228 230 D C 1.889 178.208 176.300 0.031 0.000 1.003 230 D CA 1.050 55.072 54.000 0.037 0.000 0.917 230 D CB 0.029 40.849 40.800 0.032 0.000 0.890 230 D HN 0.549 nan 8.370 nan 0.000 0.532 231 K N 0.034 120.442 120.400 0.013 0.000 2.455 231 K HA 0.356 4.678 4.320 0.003 0.000 0.206 231 K C 0.268 176.823 176.600 -0.076 0.000 1.027 231 K CA -0.308 55.975 56.287 -0.006 0.000 1.113 231 K CB 1.450 33.943 32.500 -0.012 0.000 0.850 231 K HN -0.070 nan 8.250 nan 0.000 0.503 232 A N 1.320 124.106 122.820 -0.056 0.000 2.425 232 A HA 0.265 4.587 4.320 0.003 0.000 0.242 232 A C 0.285 177.713 177.584 -0.260 0.000 1.077 232 A CA -0.102 51.861 52.037 -0.122 0.000 0.781 232 A CB 0.133 19.142 19.000 0.016 0.000 1.020 232 A HN 0.223 nan 8.150 nan 0.000 0.494 233 M N 1.102 120.349 119.600 -0.587 0.000 2.202 233 M HA 0.368 4.850 4.480 0.003 0.000 0.316 233 M C 0.789 176.880 176.300 -0.349 0.000 1.138 233 M CA 0.201 55.001 55.300 -0.833 0.000 1.151 233 M CB 1.065 32.527 32.600 -1.897 0.000 1.422 233 M HN 0.887 nan 8.290 nan 0.000 0.471 234 T N -0.992 113.553 114.554 -0.014 0.000 2.916 234 T HA 0.966 5.318 4.350 0.003 0.000 0.292 234 T C -0.859 173.966 174.700 0.207 0.000 1.064 234 T CA -0.817 61.362 62.100 0.131 0.000 1.011 234 T CB 2.070 71.016 68.868 0.129 0.000 1.152 234 T HN 0.928 nan 8.240 nan 0.000 0.510 235 A N 0.028 122.860 122.820 0.019 0.000 2.515 235 A HA 0.909 5.231 4.320 0.003 0.000 0.292 235 A C -1.300 176.216 177.584 -0.112 0.000 1.065 235 A CA -0.649 51.335 52.037 -0.087 0.000 0.641 235 A CB 0.595 19.347 19.000 -0.412 0.000 1.306 235 A HN 1.872 nan 8.150 nan 0.000 0.441 236 A N -0.379 122.403 122.820 -0.064 0.000 2.469 236 A HA 0.740 5.062 4.320 0.003 0.000 0.299 236 A C -0.440 177.162 177.584 0.029 0.000 1.098 236 A CA -0.480 51.552 52.037 -0.008 0.000 0.737 236 A CB 1.023 20.037 19.000 0.024 0.000 1.312 236 A HN 1.765 nan 8.150 nan 0.000 0.414 237 V N 1.309 121.261 119.914 0.064 0.000 2.617 237 V HA 0.378 4.500 4.120 0.003 0.000 0.304 237 V C 1.619 177.749 176.094 0.060 0.000 1.040 237 V CA 2.222 64.577 62.300 0.091 0.000 1.149 237 V CB 0.312 32.183 31.823 0.081 0.000 0.914 237 V HN 2.162 nan 8.190 nan 0.000 0.487 238 G N 3.633 112.462 108.800 0.049 0.000 2.234 238 G HA2 -0.225 3.737 3.960 0.003 0.000 0.235 238 G HA3 -0.225 3.737 3.960 0.003 0.000 0.235 238 G C 0.183 175.094 174.900 0.019 0.000 0.997 238 G CA 0.226 45.337 45.100 0.018 0.000 0.623 238 G HN 0.671 nan 8.290 nan 0.000 0.514 239 E N 1.096 121.325 120.200 0.049 0.000 2.338 239 E HA 0.450 4.802 4.350 0.003 0.000 0.272 239 E C 0.090 176.704 176.600 0.023 0.000 1.029 239 E CA -0.168 56.260 56.400 0.047 0.000 0.872 239 E CB 0.382 30.121 29.700 0.064 0.000 1.015 239 E HN 0.315 nan 8.360 nan 0.000 0.417 240 K N 2.404 122.776 120.400 -0.046 0.000 2.234 240 K HA 0.355 4.677 4.320 0.003 0.000 0.277 240 K C -1.113 175.335 176.600 -0.254 0.000 1.038 240 K CA -0.564 55.583 56.287 -0.232 0.000 0.888 240 K CB 1.576 33.954 32.500 -0.203 0.000 1.091 240 K HN 0.168 nan 8.250 nan 0.000 0.467 241 V N 4.095 123.817 119.914 -0.321 0.000 2.604 241 V HA 0.363 4.485 4.120 0.003 0.000 0.305 241 V C -0.912 175.011 176.094 -0.286 0.000 1.043 241 V CA -1.074 61.123 62.300 -0.172 0.000 0.888 241 V CB 1.712 33.611 31.823 0.128 0.000 0.995 241 V HN 0.556 nan 8.190 nan 0.000 0.429 242 L N 5.801 126.865 121.223 -0.265 0.000 2.296 242 L HA 0.648 4.990 4.340 0.003 0.000 0.286 242 L C -0.645 176.193 176.870 -0.054 0.000 1.023 242 L CA 0.159 54.897 54.840 -0.170 0.000 0.812 242 L CB 1.097 42.910 42.059 -0.411 0.000 1.223 242 L HN 0.563 nan 8.230 nan 0.000 0.421 243 I N 6.128 126.749 120.570 0.084 0.000 2.359 243 I HA 0.318 4.490 4.170 0.003 0.000 0.284 243 I C -0.578 175.661 176.117 0.204 0.000 1.018 243 I CA -0.756 60.626 61.300 0.136 0.000 1.173 243 I CB 1.544 39.606 38.000 0.103 0.000 1.326 243 I HN 0.238 nan 8.210 nan 0.000 0.462 244 V N 5.830 125.853 119.914 0.182 0.000 2.498 244 V HA 0.252 4.374 4.120 0.003 0.000 0.279 244 V C -0.380 175.918 176.094 0.340 0.000 1.048 244 V CA -0.326 62.116 62.300 0.236 0.000 0.967 244 V CB 1.174 33.079 31.823 0.137 0.000 0.988 244 V HN 0.643 nan 8.190 nan 0.000 0.473 245 H N 2.511 121.734 119.070 0.255 0.000 2.679 245 H HA 0.692 5.250 4.556 0.003 0.000 0.360 245 H C -0.344 175.096 175.328 0.186 0.000 1.105 245 H CA -0.187 55.991 56.048 0.218 0.000 1.196 245 H CB 1.712 31.630 29.762 0.259 0.000 1.636 245 H HN 0.809 nan 8.280 nan 0.000 0.531 246 S N 4.362 120.272 115.700 0.351 0.000 2.595 246 S HA 0.476 4.948 4.470 0.003 0.000 0.281 246 S C -1.343 173.372 174.600 0.193 0.000 1.117 246 S CA -0.966 57.385 58.200 0.251 0.000 0.873 246 S CB 2.548 65.868 63.200 0.200 0.000 1.108 246 S HN 0.594 nan 8.310 nan 0.000 0.477 247 Q N 0.343 120.202 119.800 0.098 0.000 2.406 247 Q HA 0.496 4.838 4.340 0.003 0.000 0.244 247 Q C 0.013 176.012 176.000 -0.001 0.000 0.884 247 Q CA -0.271 55.556 55.803 0.041 0.000 0.813 247 Q CB 1.661 30.420 28.738 0.034 0.000 1.368 247 Q HN 0.991 nan 8.270 nan 0.000 0.439 248 A N 3.079 125.878 122.820 -0.036 0.000 2.167 248 A HA -0.024 4.298 4.320 0.003 0.000 0.214 248 A C 1.159 178.699 177.584 -0.073 0.000 1.151 248 A CA 1.564 53.560 52.037 -0.069 0.000 0.735 248 A CB 0.136 19.065 19.000 -0.118 0.000 0.802 248 A HN 0.628 nan 8.150 nan 0.000 0.467 249 N N -1.859 116.816 118.700 -0.040 0.000 2.166 249 N HA 0.134 4.876 4.740 0.003 0.000 0.222 249 N C 0.091 175.611 175.510 0.017 0.000 1.282 249 N CA -0.049 52.989 53.050 -0.019 0.000 0.890 249 N CB 0.541 39.022 38.487 -0.010 0.000 1.114 249 N HN 0.336 nan 8.380 nan 0.000 0.494 250 R N 0.190 120.697 120.500 0.013 0.000 2.668 250 R HA 0.268 4.610 4.340 0.003 0.000 0.272 250 R C -1.454 174.831 176.300 -0.026 0.000 1.019 250 R CA -0.621 55.492 56.100 0.022 0.000 0.894 250 R CB 0.915 31.247 30.300 0.054 0.000 1.228 250 R HN 0.004 nan 8.270 nan 0.000 0.460 251 D N 1.198 121.580 120.400 -0.031 0.000 2.419 251 D HA 0.094 4.736 4.640 0.003 0.000 0.236 251 D C -0.181 176.016 176.300 -0.172 0.000 1.165 251 D CA 0.861 54.766 54.000 -0.157 0.000 0.882 251 D CB 1.339 42.150 40.800 0.018 0.000 1.201 251 D HN 0.438 nan 8.370 nan 0.000 0.443 252 T N -0.402 113.943 114.554 -0.349 0.000 2.864 252 T HA 0.594 4.946 4.350 0.003 0.000 0.299 252 T C -1.463 173.047 174.700 -0.317 0.000 1.166 252 T CA -0.993 60.962 62.100 -0.241 0.000 1.007 252 T CB 1.019 69.779 68.868 -0.180 0.000 1.219 252 T HN 0.517 nan 8.240 nan 0.000 0.506 253 R N 1.947 122.316 120.500 -0.218 0.000 2.718 253 R HA 0.387 4.729 4.340 0.003 0.000 0.266 253 R C -3.212 172.852 176.300 -0.394 0.000 1.776 253 R CA -1.786 54.202 56.100 -0.185 0.000 1.567 253 R CB 0.670 30.996 30.300 0.045 0.000 1.336 253 R HN 0.315 nan 8.270 nan 0.000 0.619 254 P HA -0.016 nan 4.420 nan 0.000 0.265 254 P C -1.052 175.464 177.300 -1.306 0.000 1.193 254 P CA 0.290 62.736 63.100 -1.089 0.000 0.765 254 P CB 0.378 31.367 31.700 -1.185 0.000 0.823 255 H N 1.999 120.465 119.070 -1.007 0.000 2.966 255 H HA 0.471 5.029 4.556 0.003 0.000 0.347 255 H C -1.634 173.526 175.328 -0.280 0.000 1.048 255 H CA -0.903 54.773 56.048 -0.619 0.000 1.295 255 H CB 0.732 30.396 29.762 -0.163 0.000 1.744 255 H HN 0.173 nan 8.280 nan 0.000 0.513 256 L N 6.908 127.914 121.223 -0.362 0.000 2.268 256 L HA 0.382 4.724 4.340 0.003 0.000 0.289 256 L C -0.813 176.000 176.870 -0.096 0.000 1.064 256 L CA -0.094 54.749 54.840 0.004 0.000 0.824 256 L CB -0.202 41.835 42.059 -0.037 0.000 1.202 256 L HN 0.652 nan 8.230 nan 0.000 0.433 257 I N 6.662 127.387 120.570 0.257 0.000 2.578 257 I HA 0.208 4.380 4.170 0.003 0.000 0.286 257 I C 1.402 177.665 176.117 0.243 0.000 1.126 257 I CA 1.037 62.528 61.300 0.318 0.000 1.380 257 I CB -0.043 38.161 38.000 0.342 0.000 1.408 257 I HN 0.927 nan 8.210 nan 0.000 0.532 258 G N 4.107 112.981 108.800 0.124 0.000 2.213 258 G HA2 -0.153 3.809 3.960 0.003 0.000 0.226 258 G HA3 -0.153 3.809 3.960 0.003 0.000 0.226 258 G C 0.284 175.292 174.900 0.180 0.000 0.992 258 G CA -0.246 44.900 45.100 0.077 0.000 0.632 258 G HN 0.945 nan 8.290 nan 0.000 0.511 259 G N -1.343 107.444 108.800 -0.020 0.000 3.243 259 G HA2 0.778 4.740 3.960 0.003 0.000 0.248 259 G HA3 0.778 4.740 3.960 0.003 0.000 0.248 259 G C -0.843 173.528 174.900 -0.882 0.000 1.267 259 G CA -0.081 44.789 45.100 -0.382 0.000 0.906 259 G HN 0.623 nan 8.290 nan 0.000 0.592 260 H N -2.566 115.995 119.070 -0.848 0.000 2.933 260 H HA 0.568 5.126 4.556 0.003 0.000 0.310 260 H C -0.143 174.929 175.328 -0.427 0.000 1.351 260 H CA -0.144 55.678 56.048 -0.375 0.000 1.137 260 H CB 1.606 31.298 29.762 -0.116 0.000 1.853 260 H HN 0.801 nan 8.280 nan 0.000 0.539 261 G N 0.218 108.975 108.800 -0.072 0.000 2.716 261 G HA2 0.164 4.126 3.960 0.003 0.000 0.333 261 G HA3 0.164 4.126 3.960 0.003 0.000 0.333 261 G C -0.240 174.537 174.900 -0.206 0.000 1.168 261 G CA -0.396 44.470 45.100 -0.390 0.000 1.064 261 G HN 0.548 nan 8.290 nan 0.000 0.479 262 D N 1.111 121.506 120.400 -0.008 0.000 2.133 262 D HA -0.095 4.547 4.640 0.003 0.000 0.195 262 D C -0.138 175.740 176.300 -0.704 0.000 0.997 262 D CA 1.674 55.538 54.000 -0.227 0.000 0.840 262 D CB 0.088 40.886 40.800 -0.004 0.000 0.947 262 D HN 0.501 nan 8.370 nan 0.000 0.452 263 Y N -1.036 119.146 120.300 -0.196 0.000 2.354 263 Y HA 0.446 4.998 4.550 0.003 0.000 0.330 263 Y C -0.548 175.012 175.900 -0.566 0.000 1.011 263 Y CA -0.856 56.974 58.100 -0.450 0.000 1.099 263 Y CB 2.269 40.362 38.460 -0.613 0.000 1.179 263 Y HN -0.414 nan 8.280 nan 0.000 0.442 264 V N 2.833 122.433 119.914 -0.524 0.000 2.482 264 V HA 0.229 4.351 4.120 0.003 0.000 0.295 264 V C -0.969 174.913 176.094 -0.353 0.000 1.026 264 V CA -1.107 60.908 62.300 -0.475 0.000 0.856 264 V CB 1.595 33.033 31.823 -0.641 0.000 1.001 264 V HN 0.772 nan 8.190 nan 0.000 0.424 265 W N 4.095 125.396 121.300 0.002 0.000 2.072 265 W HA 0.333 4.994 4.660 0.003 0.000 0.413 265 W C 1.172 177.691 176.519 0.000 0.000 0.865 265 W CA -0.220 57.149 57.345 0.040 0.000 1.579 265 W CB 0.624 30.152 29.460 0.114 0.000 1.720 265 W HN 0.846 nan 8.180 nan 0.000 0.301 266 A N 1.845 124.741 122.820 0.126 0.000 1.940 266 A HA -0.242 4.080 4.320 0.003 0.000 0.219 266 A C 2.111 179.779 177.584 0.141 0.000 1.176 266 A CA 2.508 54.639 52.037 0.157 0.000 0.631 266 A CB -0.682 18.423 19.000 0.176 0.000 0.814 266 A HN 0.471 nan 8.150 nan 0.000 0.446 267 T N -4.300 110.321 114.554 0.111 0.000 3.148 267 T HA 0.363 4.715 4.350 0.003 0.000 0.253 267 T C 1.446 176.117 174.700 -0.050 0.000 1.134 267 T CA 1.097 63.224 62.100 0.045 0.000 1.051 267 T CB -0.202 68.690 68.868 0.040 0.000 0.959 267 T HN 1.757 nan 8.240 nan 0.000 0.525 268 G N 1.484 110.270 108.800 -0.024 0.000 2.168 268 G HA2 -0.225 3.736 3.960 0.003 0.000 0.263 268 G HA3 -0.225 3.736 3.960 0.003 0.000 0.263 268 G C -0.087 174.484 174.900 -0.549 0.000 0.977 268 G CA 0.166 45.135 45.100 -0.217 0.000 0.659 268 G HN 0.614 nan 8.290 nan 0.000 0.533 269 K N 0.016 120.203 120.400 -0.356 0.000 2.307 269 K HA 0.531 4.853 4.320 0.003 0.000 0.263 269 K C 0.814 177.296 176.600 -0.196 0.000 0.973 269 K CA -1.144 54.891 56.287 -0.419 0.000 0.846 269 K CB 0.772 33.145 32.500 -0.212 0.000 1.100 269 K HN 0.137 nan 8.250 nan 0.000 0.438 270 F N 0.705 120.569 119.950 -0.143 0.000 2.333 270 F HA -0.159 4.370 4.527 0.004 0.000 0.300 270 F C 1.459 177.295 175.800 0.060 0.000 1.083 270 F CA 0.451 58.339 58.000 -0.187 0.000 1.395 270 F CB 0.081 38.906 39.000 -0.292 0.000 1.056 270 F HN 0.434 nan 8.300 nan 0.000 0.529 271 N N -0.414 118.413 118.700 0.211 0.000 2.467 271 N HA -0.013 4.729 4.740 0.003 0.000 0.184 271 N C 0.068 175.682 175.510 0.173 0.000 1.106 271 N CA 0.553 53.708 53.050 0.174 0.000 0.892 271 N CB -0.105 38.454 38.487 0.120 0.000 0.969 271 N HN 0.018 nan 8.380 nan 0.000 0.454 272 T N 2.804 117.483 114.554 0.210 0.000 2.744 272 T HA 0.312 4.664 4.350 0.003 0.000 0.291 272 T C -2.505 172.355 174.700 0.267 0.000 0.957 272 T CA -1.344 60.868 62.100 0.187 0.000 1.002 272 T CB 1.910 70.867 68.868 0.148 0.000 0.919 272 T HN -0.078 nan 8.240 nan 0.000 0.468 273 P HA 0.091 nan 4.420 nan 0.000 0.264 273 P C -2.283 175.029 177.300 0.020 0.000 1.183 273 P CA -0.876 62.300 63.100 0.126 0.000 0.763 273 P CB -0.171 31.569 31.700 0.066 0.000 0.807 274 P HA 0.132 nan 4.420 nan 0.000 0.278 274 P C -0.599 176.536 177.300 -0.276 0.000 1.238 274 P CA -0.086 62.709 63.100 -0.507 0.000 0.794 274 P CB 0.859 31.771 31.700 -1.312 0.000 0.955 275 D N 0.236 120.494 120.400 -0.237 0.000 2.358 275 D HA 0.265 4.907 4.640 0.003 0.000 0.244 275 D C 0.227 176.376 176.300 -0.251 0.000 1.163 275 D CA 0.045 53.944 54.000 -0.168 0.000 0.945 275 D CB 0.993 41.733 40.800 -0.100 0.000 1.152 275 D HN 0.205 nan 8.370 nan 0.000 0.451 276 V N -2.674 117.103 119.914 -0.228 0.000 3.001 276 V HA 0.421 4.543 4.120 0.003 0.000 0.314 276 V C -0.400 175.543 176.094 -0.251 0.000 1.099 276 V CA -0.954 61.142 62.300 -0.341 0.000 0.989 276 V CB 2.005 33.602 31.823 -0.376 0.000 1.040 276 V HN 0.520 nan 8.190 nan 0.000 0.434 277 D N 0.218 120.442 120.400 -0.293 0.000 2.837 277 D HA -0.142 4.500 4.640 0.003 0.000 0.230 277 D C 0.212 176.479 176.300 -0.056 0.000 1.152 277 D CA 1.033 54.915 54.000 -0.196 0.000 0.736 277 D CB -0.648 40.035 40.800 -0.194 0.000 1.084 277 D HN 0.809 nan 8.370 nan 0.000 0.429 278 Q N 0.166 119.949 119.800 -0.028 0.000 2.337 278 Q HA 0.083 4.425 4.340 0.003 0.000 0.270 278 Q C 1.779 177.958 176.000 0.298 0.000 1.002 278 Q CA 0.374 56.253 55.803 0.126 0.000 0.888 278 Q CB 0.868 29.673 28.738 0.113 0.000 1.222 278 Q HN 0.611 nan 8.270 nan 0.000 0.400 279 E N 0.853 121.232 120.200 0.298 0.000 2.099 279 E HA 0.048 4.400 4.350 0.003 0.000 0.191 279 E C -0.309 176.474 176.600 0.305 0.000 0.962 279 E CA 0.501 57.062 56.400 0.268 0.000 0.826 279 E CB 0.429 30.273 29.700 0.241 0.000 0.788 279 E HN 0.359 nan 8.360 nan 0.000 0.461 280 T N 1.239 115.983 114.554 0.315 0.000 2.991 280 T HA 0.375 4.727 4.350 0.003 0.000 0.303 280 T C -1.467 173.395 174.700 0.270 0.000 1.015 280 T CA -0.870 61.322 62.100 0.153 0.000 1.007 280 T CB 0.766 69.655 68.868 0.035 0.000 1.034 280 T HN 0.349 nan 8.240 nan 0.000 0.446 281 W N 2.317 123.661 121.300 0.073 0.000 2.594 281 W HA 0.867 5.529 4.660 0.003 0.000 0.365 281 W C -1.115 175.488 176.519 0.141 0.000 1.196 281 W CA -1.442 55.956 57.345 0.089 0.000 1.258 281 W CB 0.607 30.105 29.460 0.063 0.000 1.405 281 W HN 0.505 nan 8.180 nan 0.000 0.640 282 F N 2.110 122.181 119.950 0.200 0.000 2.518 282 F HA 0.624 5.153 4.527 0.003 0.000 0.323 282 F C -1.084 174.774 175.800 0.097 0.000 1.129 282 F CA -1.665 56.377 58.000 0.070 0.000 0.920 282 F CB 0.911 39.942 39.000 0.051 0.000 1.160 282 F HN 0.247 nan 8.300 nan 0.000 0.440 283 I N 8.485 128.695 120.570 -0.601 0.000 2.410 283 I HA 0.349 4.521 4.170 0.003 0.000 0.286 283 I C -2.315 173.388 176.117 -0.690 0.000 1.009 283 I CA -2.125 58.933 61.300 -0.403 0.000 1.111 283 I CB 2.056 39.943 38.000 -0.187 0.000 1.262 283 I HN 0.385 nan 8.210 nan 0.000 0.443 284 P HA 0.113 nan 4.420 nan 0.000 0.274 284 P C 0.123 177.352 177.300 -0.119 0.000 1.231 284 P CA -0.141 62.800 63.100 -0.266 0.000 0.790 284 P CB 0.824 32.546 31.700 0.036 0.000 0.951 285 G N 0.325 109.087 108.800 -0.062 0.000 2.305 285 G HA2 0.301 4.263 3.960 0.003 0.000 0.243 285 G HA3 0.301 4.263 3.960 0.003 0.000 0.243 285 G C 0.997 175.918 174.900 0.035 0.000 1.288 285 G CA 0.354 45.447 45.100 -0.012 0.000 0.901 285 G HN 0.893 nan 8.290 nan 0.000 0.516 286 G N -0.212 108.622 108.800 0.057 0.000 2.144 286 G HA2 0.295 4.257 3.960 0.003 0.000 0.218 286 G HA3 0.295 4.257 3.960 0.003 0.000 0.218 286 G C 0.298 175.331 174.900 0.222 0.000 0.988 286 G CA 0.643 45.847 45.100 0.173 0.000 0.659 286 G HN 2.093 nan 8.290 nan 0.000 0.522 287 A N -1.243 121.637 122.820 0.100 0.000 2.583 287 A HA 1.125 5.447 4.320 0.003 0.000 0.289 287 A C -0.172 177.434 177.584 0.037 0.000 1.151 287 A CA 0.158 52.244 52.037 0.082 0.000 0.695 287 A CB 1.162 20.188 19.000 0.044 0.000 1.290 287 A HN 2.100 nan 8.150 nan 0.000 0.419 288 A N -0.779 122.045 122.820 0.007 0.000 2.413 288 A HA 0.948 5.270 4.320 0.003 0.000 0.307 288 A C 0.038 177.631 177.584 0.015 0.000 1.087 288 A CA -0.104 51.952 52.037 0.032 0.000 0.750 288 A CB 1.621 20.620 19.000 -0.002 0.000 1.296 288 A HN 2.263 nan 8.150 nan 0.000 0.423 289 G N -1.153 107.715 108.800 0.114 0.000 2.733 289 G HA2 0.832 4.794 3.960 0.003 0.000 0.288 289 G HA3 0.832 4.794 3.960 0.003 0.000 0.288 289 G C -0.964 174.073 174.900 0.228 0.000 1.373 289 G CA -0.050 45.140 45.100 0.151 0.000 0.895 289 G HN 1.846 nan 8.290 nan 0.000 0.479 290 A N -0.991 121.998 122.820 0.282 0.000 2.455 290 A HA 0.919 5.241 4.320 0.003 0.000 0.300 290 A C -0.402 177.389 177.584 0.345 0.000 1.040 290 A CA 0.026 52.275 52.037 0.354 0.000 0.697 290 A CB 1.565 20.802 19.000 0.396 0.000 1.265 290 A HN 2.145 nan 8.150 nan 0.000 0.407 291 A N 1.264 124.217 122.820 0.221 0.000 2.355 291 A HA 0.806 5.128 4.320 0.003 0.000 0.317 291 A C -1.299 176.413 177.584 0.215 0.000 1.094 291 A CA -0.408 51.620 52.037 -0.015 0.000 0.764 291 A CB 0.822 19.576 19.000 -0.409 0.000 1.230 291 A HN 1.448 nan 8.150 nan 0.000 0.448 292 F N 2.271 122.261 119.950 0.067 0.000 2.467 292 F HA 0.690 5.218 4.527 0.003 0.000 0.336 292 F C -1.249 174.635 175.800 0.141 0.000 1.123 292 F CA -0.630 57.473 58.000 0.172 0.000 0.964 292 F CB 1.415 40.588 39.000 0.287 0.000 1.136 292 F HN 0.598 nan 8.300 nan 0.000 0.447 293 Y N 3.358 123.564 120.300 -0.158 0.000 2.513 293 Y HA 0.473 5.026 4.550 0.004 0.000 0.340 293 Y C -1.136 174.570 175.900 -0.324 0.000 1.055 293 Y CA -0.970 56.999 58.100 -0.217 0.000 1.020 293 Y CB 2.069 40.263 38.460 -0.443 0.000 1.301 293 Y HN 0.525 nan 8.280 nan 0.000 0.453 294 T N 6.982 121.007 114.554 -0.882 0.000 2.770 294 T HA 0.383 4.735 4.350 0.003 0.000 0.297 294 T C -0.687 173.390 174.700 -1.037 0.000 0.997 294 T CA -0.273 61.440 62.100 -0.644 0.000 0.949 294 T CB -0.340 68.360 68.868 -0.281 0.000 0.941 294 T HN 0.361 nan 8.240 nan 0.000 0.457 295 F N 2.688 122.305 119.950 -0.555 0.000 2.529 295 F HA 0.129 4.658 4.527 0.003 0.000 0.365 295 F C 1.801 177.489 175.800 -0.187 0.000 1.102 295 F CA 0.173 57.977 58.000 -0.327 0.000 1.271 295 F CB 0.827 39.736 39.000 -0.151 0.000 1.120 295 F HN 0.477 nan 8.300 nan 0.000 0.579 296 Q N 1.048 120.899 119.800 0.084 0.000 2.322 296 Q HA 0.158 4.500 4.340 0.003 0.000 0.250 296 Q C -0.149 175.880 176.000 0.049 0.000 0.853 296 Q CA 0.420 56.243 55.803 0.034 0.000 0.951 296 Q CB 0.838 29.565 28.738 -0.018 0.000 1.114 296 Q HN 0.609 nan 8.270 nan 0.000 0.523 297 Q N 1.167 121.081 119.800 0.191 0.000 2.394 297 Q HA 0.483 4.825 4.340 0.003 0.000 0.273 297 Q C -2.425 173.792 176.000 0.362 0.000 1.089 297 Q CA -1.818 54.045 55.803 0.100 0.000 0.812 297 Q CB 2.808 31.486 28.738 -0.100 0.000 1.353 297 Q HN 0.011 nan 8.270 nan 0.000 0.438 298 P HA 0.567 nan 4.420 nan 0.000 0.280 298 P C -0.108 177.416 177.300 0.373 0.000 1.272 298 P CA 0.139 63.442 63.100 0.339 0.000 0.819 298 P CB 1.412 33.275 31.700 0.271 0.000 1.122 299 G N -0.182 108.791 108.800 0.289 0.000 2.373 299 G HA2 -0.049 3.913 3.960 0.003 0.000 0.634 299 G HA3 -0.049 3.913 3.960 0.003 0.000 0.634 299 G C -1.518 173.512 174.900 0.216 0.000 1.267 299 G CA -0.587 44.631 45.100 0.196 0.000 1.008 299 G HN 0.677 nan 8.290 nan 0.000 0.497 300 I N 0.418 121.047 120.570 0.098 0.000 2.365 300 I HA 0.689 4.861 4.170 0.003 0.000 0.291 300 I C -0.628 175.550 176.117 0.101 0.000 1.004 300 I CA -0.956 60.415 61.300 0.117 0.000 1.311 300 I CB 0.467 38.447 38.000 -0.034 0.000 1.401 300 I HN 0.489 nan 8.210 nan 0.000 0.491 301 Y N 5.578 125.981 120.300 0.170 0.000 2.509 301 Y HA 0.711 5.263 4.550 0.003 0.000 0.341 301 Y C 0.195 176.279 175.900 0.306 0.000 1.038 301 Y CA -0.864 57.389 58.100 0.255 0.000 1.089 301 Y CB 1.949 40.630 38.460 0.368 0.000 1.241 301 Y HN 0.560 nan 8.280 nan 0.000 0.468 302 A N 1.940 125.059 122.820 0.499 0.000 2.330 302 A HA 0.607 4.929 4.320 0.003 0.000 0.327 302 A C -2.151 175.764 177.584 0.551 0.000 1.155 302 A CA -0.626 51.755 52.037 0.573 0.000 0.803 302 A CB 0.483 19.779 19.000 0.492 0.000 1.208 302 A HN 0.685 nan 8.150 nan 0.000 0.477 303 Y N 3.028 123.569 120.300 0.402 0.000 2.328 303 Y HA 0.547 5.099 4.550 0.003 0.000 0.337 303 Y C -0.276 175.792 175.900 0.280 0.000 0.966 303 Y CA -0.570 57.721 58.100 0.318 0.000 1.136 303 Y CB 1.496 40.178 38.460 0.370 0.000 1.170 303 Y HN 0.920 nan 8.280 nan 0.000 0.470 304 V N 3.273 123.084 119.914 -0.171 0.000 3.160 304 V HA 0.566 4.688 4.120 0.003 0.000 0.310 304 V C -1.165 174.795 176.094 -0.223 0.000 1.181 304 V CA -1.205 61.019 62.300 -0.127 0.000 1.047 304 V CB 2.004 33.665 31.823 -0.271 0.000 1.068 304 V HN 0.825 nan 8.190 nan 0.000 0.441 305 N N 1.248 119.872 118.700 -0.126 0.000 2.430 305 N HA 0.146 4.888 4.740 0.003 0.000 0.265 305 N C 0.330 175.733 175.510 -0.179 0.000 1.100 305 N CA 0.021 52.989 53.050 -0.138 0.000 0.961 305 N CB 0.445 38.865 38.487 -0.111 0.000 1.075 305 N HN 0.962 nan 8.380 nan 0.000 0.478 306 H N 3.115 122.064 119.070 -0.201 0.000 2.612 306 H HA 0.008 4.566 4.556 0.003 0.000 0.285 306 H C -0.354 174.906 175.328 -0.114 0.000 1.066 306 H CA 0.186 56.131 56.048 -0.172 0.000 1.180 306 H CB -0.207 29.428 29.762 -0.213 0.000 1.312 306 H HN 0.530 nan 8.280 nan 0.000 0.606 307 N N 1.304 119.991 118.700 -0.022 0.000 2.462 307 N HA 0.001 4.742 4.740 0.003 0.000 0.242 307 N C 1.066 176.529 175.510 -0.078 0.000 1.010 307 N CA -0.290 52.760 53.050 0.000 0.000 0.939 307 N CB 0.518 38.998 38.487 -0.012 0.000 1.127 307 N HN 0.298 nan 8.380 nan 0.000 0.509 308 L N 3.467 124.656 121.223 -0.056 0.000 2.349 308 L HA -0.117 4.224 4.340 0.003 0.000 0.220 308 L C 1.787 178.679 176.870 0.037 0.000 1.130 308 L CA 0.839 55.665 54.840 -0.022 0.000 0.791 308 L CB -0.148 41.957 42.059 0.076 0.000 0.918 308 L HN 0.597 nan 8.230 nan 0.000 0.444 309 I N -0.497 120.070 120.570 -0.004 0.000 2.333 309 I HA -0.188 3.984 4.170 0.003 0.000 0.246 309 I C 2.331 178.406 176.117 -0.070 0.000 1.106 309 I CA 1.003 62.298 61.300 -0.009 0.000 1.411 309 I CB -0.177 37.815 38.000 -0.013 0.000 1.082 309 I HN 0.221 nan 8.210 nan 0.000 0.420 310 E N 1.186 121.321 120.200 -0.108 0.000 2.106 310 E HA -0.179 4.173 4.350 0.003 0.000 0.192 310 E C 2.322 178.762 176.600 -0.266 0.000 0.984 310 E CA 1.243 57.545 56.400 -0.163 0.000 0.806 310 E CB -0.118 29.496 29.700 -0.144 0.000 0.750 310 E HN 0.506 nan 8.360 nan 0.000 0.458 311 A N 0.578 123.190 122.820 -0.346 0.000 1.854 311 A HA -0.092 4.230 4.320 0.003 0.000 0.214 311 A C 1.753 178.926 177.584 -0.684 0.000 1.192 311 A CA 1.072 52.738 52.037 -0.618 0.000 0.611 311 A CB -0.529 17.953 19.000 -0.863 0.000 0.832 311 A HN 0.191 nan 8.150 nan 0.000 0.442 312 F N -0.940 118.931 119.950 -0.131 0.000 2.714 312 F HA 0.150 4.678 4.527 0.003 0.000 0.294 312 F C 2.350 178.094 175.800 -0.093 0.000 1.120 312 F CA 0.514 58.454 58.000 -0.100 0.000 1.398 312 F CB 0.360 39.312 39.000 -0.079 0.000 1.120 312 F HN 0.112 nan 8.300 nan 0.000 0.589 313 E N -0.229 119.986 120.200 0.025 0.000 2.201 313 E HA 0.099 4.451 4.350 0.003 0.000 0.193 313 E C 1.861 178.408 176.600 -0.088 0.000 0.957 313 E CA 0.615 57.005 56.400 -0.017 0.000 0.858 313 E CB 0.021 29.709 29.700 -0.019 0.000 0.816 313 E HN 0.245 nan 8.360 nan 0.000 0.475 314 L N -0.748 120.395 121.223 -0.133 0.000 2.554 314 L HA 0.269 4.611 4.340 0.003 0.000 0.225 314 L C 1.430 178.190 176.870 -0.183 0.000 1.104 314 L CA 1.073 55.807 54.840 -0.176 0.000 0.866 314 L CB 0.179 42.137 42.059 -0.168 0.000 1.047 314 L HN 0.285 nan 8.230 nan 0.000 0.468 315 G N -1.211 107.456 108.800 -0.222 0.000 2.192 315 G HA2 -0.161 3.801 3.960 0.003 0.000 0.193 315 G HA3 -0.161 3.801 3.960 0.003 0.000 0.193 315 G C 0.641 175.255 174.900 -0.476 0.000 0.999 315 G CA -0.066 44.878 45.100 -0.261 0.000 0.659 315 G HN 0.469 nan 8.290 nan 0.000 0.503 316 A N 0.178 122.634 122.820 -0.607 0.000 3.077 316 A HA 0.827 5.149 4.320 0.003 0.000 0.255 316 A C 0.743 177.762 177.584 -0.942 0.000 1.728 316 A CA 1.233 52.629 52.037 -1.068 0.000 1.383 316 A CB -0.694 17.861 19.000 -0.742 0.000 1.097 316 A HN 2.060 nan 8.150 nan 0.000 0.634 317 A N 0.362 122.766 122.820 -0.693 0.000 2.427 317 A HA 0.814 5.136 4.320 0.003 0.000 0.298 317 A C -0.213 177.380 177.584 0.013 0.000 1.036 317 A CA 0.197 52.094 52.037 -0.232 0.000 0.701 317 A CB 1.048 19.820 19.000 -0.380 0.000 1.250 317 A HN 1.678 nan 8.150 nan 0.000 0.412 318 A N 1.676 124.660 122.820 0.274 0.000 2.437 318 A HA 0.933 5.255 4.320 0.003 0.000 0.292 318 A C -0.694 176.974 177.584 0.139 0.000 1.173 318 A CA -0.547 51.565 52.037 0.124 0.000 0.785 318 A CB 1.016 20.120 19.000 0.172 0.000 1.351 318 A HN 0.972 nan 8.150 nan 0.000 0.431 319 H N -1.443 117.639 119.070 0.019 0.000 2.821 319 H HA 0.592 5.150 4.556 0.003 0.000 0.373 319 H C -1.879 173.374 175.328 -0.125 0.000 1.165 319 H CA -0.413 55.678 56.048 0.072 0.000 1.154 319 H CB 2.069 31.876 29.762 0.075 0.000 1.765 319 H HN 0.489 nan 8.280 nan 0.000 0.549 320 F N 1.805 121.881 119.950 0.211 0.000 2.493 320 F HA 0.251 4.780 4.527 0.003 0.000 0.329 320 F C -0.085 175.761 175.800 0.077 0.000 1.126 320 F CA -0.815 57.213 58.000 0.047 0.000 0.937 320 F CB 1.649 40.651 39.000 0.003 0.000 1.146 320 F HN 0.167 nan 8.300 nan 0.000 0.442 321 K N 4.472 124.965 120.400 0.157 0.000 2.263 321 K HA 0.562 4.884 4.320 0.003 0.000 0.272 321 K C -1.598 175.047 176.600 0.076 0.000 1.033 321 K CA -0.281 56.080 56.287 0.123 0.000 0.884 321 K CB 1.122 33.667 32.500 0.075 0.000 1.107 321 K HN 0.466 nan 8.250 nan 0.000 0.460 322 V N 3.987 123.962 119.914 0.102 0.000 2.448 322 V HA 0.347 4.469 4.120 0.003 0.000 0.295 322 V C 0.352 176.499 176.094 0.088 0.000 1.025 322 V CA -0.865 61.444 62.300 0.016 0.000 0.859 322 V CB 1.629 33.418 31.823 -0.058 0.000 0.988 322 V HN 0.891 nan 8.190 nan 0.000 0.431 323 T N 1.226 115.813 114.554 0.056 0.000 2.902 323 T HA 0.914 5.265 4.350 0.003 0.000 0.280 323 T C 0.258 175.010 174.700 0.088 0.000 0.992 323 T CA 0.137 62.283 62.100 0.076 0.000 1.015 323 T CB 1.756 70.658 68.868 0.057 0.000 1.044 323 T HN 1.805 nan 8.240 nan 0.000 0.520 324 G N 0.460 109.318 108.800 0.097 0.000 2.343 324 G HA2 0.162 4.124 3.960 0.003 0.000 0.465 324 G HA3 0.162 4.124 3.960 0.003 0.000 0.465 324 G C -1.542 173.434 174.900 0.126 0.000 1.282 324 G CA -1.061 44.098 45.100 0.098 0.000 0.996 324 G HN 0.889 nan 8.290 nan 0.000 0.521 325 E N -0.030 120.239 120.200 0.116 0.000 2.249 325 E HA 0.284 4.636 4.350 0.003 0.000 0.280 325 E C -0.024 176.684 176.600 0.180 0.000 1.016 325 E CA -0.708 55.779 56.400 0.144 0.000 0.830 325 E CB 1.448 31.211 29.700 0.103 0.000 1.081 325 E HN 0.501 nan 8.360 nan 0.000 0.395 326 W N 3.835 125.170 121.300 0.058 0.000 2.158 326 W HA 0.061 4.722 4.660 0.002 0.000 0.339 326 W C -0.379 176.174 176.519 0.057 0.000 1.294 326 W CA 0.025 57.407 57.345 0.062 0.000 1.231 326 W CB 0.782 30.271 29.460 0.048 0.000 1.143 326 W HN 0.428 nan 8.180 nan 0.000 0.571 327 N N 4.150 122.425 118.700 -0.708 0.000 2.558 327 N HA 0.034 4.776 4.740 0.003 0.000 0.242 327 N C 0.293 175.566 175.510 -0.395 0.000 0.979 327 N CA -0.084 52.723 53.050 -0.406 0.000 0.931 327 N CB 0.470 38.753 38.487 -0.340 0.000 1.122 327 N HN 0.374 nan 8.380 nan 0.000 0.508 328 D N 1.250 121.665 120.400 0.025 0.000 2.350 328 D HA -0.146 4.496 4.640 0.003 0.000 0.216 328 D C 0.742 177.095 176.300 0.089 0.000 0.968 328 D CA 0.653 54.775 54.000 0.203 0.000 0.894 328 D CB 0.525 41.476 40.800 0.251 0.000 0.909 328 D HN 0.612 nan 8.370 nan 0.000 0.520 329 D N 0.931 121.338 120.400 0.013 0.000 2.103 329 D HA -0.083 4.559 4.640 0.003 0.000 0.199 329 D C 2.299 178.596 176.300 -0.005 0.000 0.978 329 D CA 0.607 54.612 54.000 0.009 0.000 0.829 329 D CB -0.106 40.690 40.800 -0.008 0.000 0.981 329 D HN 0.157 nan 8.370 nan 0.000 0.464 330 L N -1.038 120.149 121.223 -0.060 0.000 2.093 330 L HA 0.062 4.404 4.340 0.003 0.000 0.208 330 L C 1.301 178.164 176.870 -0.010 0.000 1.085 330 L CA 0.528 55.332 54.840 -0.060 0.000 0.755 330 L CB -0.075 41.905 42.059 -0.131 0.000 0.904 330 L HN 0.163 nan 8.230 nan 0.000 0.435 331 M N -1.410 118.197 119.600 0.011 0.000 2.365 331 M HA 0.334 4.816 4.480 0.003 0.000 0.288 331 M C -1.473 175.075 176.300 0.415 0.000 1.152 331 M CA -0.126 55.289 55.300 0.192 0.000 0.948 331 M CB 2.404 35.155 32.600 0.252 0.000 1.729 331 M HN -0.244 nan 8.290 nan 0.000 0.487 332 T N 1.350 116.089 114.554 0.309 0.000 2.942 332 T HA 0.369 4.721 4.350 0.003 0.000 0.327 332 T C -1.665 173.119 174.700 0.141 0.000 1.360 332 T CA -0.403 61.861 62.100 0.274 0.000 1.055 332 T CB 1.873 70.871 68.868 0.216 0.000 1.261 332 T HN 0.669 nan 8.240 nan 0.000 0.485 333 S N 2.989 118.732 115.700 0.071 0.000 2.411 333 S HA 0.315 4.787 4.470 0.003 0.000 0.304 333 S C 1.407 176.022 174.600 0.025 0.000 1.098 333 S CA -0.639 57.576 58.200 0.026 0.000 1.068 333 S CB -0.047 63.136 63.200 -0.028 0.000 1.032 333 S HN 0.529 nan 8.310 nan 0.000 0.511 334 V N 5.053 124.987 119.914 0.033 0.000 2.427 334 V HA 0.083 4.205 4.120 0.003 0.000 0.248 334 V C 0.635 176.737 176.094 0.015 0.000 1.051 334 V CA 1.067 63.384 62.300 0.028 0.000 1.048 334 V CB -0.488 31.353 31.823 0.030 0.000 0.666 334 V HN 0.743 nan 8.190 nan 0.000 0.456 335 L N 0.150 121.379 121.223 0.009 0.000 2.491 335 L HA 0.760 5.101 4.340 0.003 0.000 0.267 335 L C -0.113 176.754 176.870 -0.005 0.000 0.971 335 L CA -0.485 54.356 54.840 0.002 0.000 0.857 335 L CB 0.996 43.058 42.059 0.004 0.000 1.226 335 L HN 0.021 nan 8.230 nan 0.000 0.408 336 A N 5.540 128.352 122.820 -0.013 0.000 2.425 336 A HA 0.624 4.946 4.320 0.003 0.000 0.242 336 A C -2.211 175.362 177.584 -0.017 0.000 1.077 336 A CA -0.906 51.118 52.037 -0.022 0.000 0.781 336 A CB -0.732 18.250 19.000 -0.031 0.000 1.020 336 A HN 0.671 nan 8.150 nan 0.000 0.494 337 P HA 0.093 nan 4.420 nan 0.000 0.259 337 P C -0.432 176.858 177.300 -0.015 0.000 1.163 337 P CA 1.014 64.104 63.100 -0.017 0.000 0.760 337 P CB 0.285 31.973 31.700 -0.021 0.000 0.762 338 S N 1.092 116.785 115.700 -0.012 0.000 2.565 338 S HA 0.630 5.102 4.470 0.003 0.000 0.274 338 S C 0.195 174.790 174.600 -0.008 0.000 1.144 338 S CA -0.630 57.564 58.200 -0.010 0.000 0.849 338 S CB 0.845 64.039 63.200 -0.010 0.000 1.103 338 S HN 0.596 nan 8.310 nan 0.000 0.455 339 G N 0.000 108.795 108.800 -0.008 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 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925