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 1npn_1_B DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WAVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.605 177.584 0.035 0.000 1.274 4 A CA 0.000 52.075 52.037 0.063 0.000 0.836 4 A CB 0.000 19.066 19.000 0.109 0.000 0.831 5 T N -0.211 114.348 114.554 0.009 0.000 2.874 5 T HA 0.617 4.967 4.350 -0.000 0.000 0.281 5 T C 1.525 176.205 174.700 -0.032 0.000 0.994 5 T CA 0.303 62.399 62.100 -0.006 0.000 1.015 5 T CB 1.418 70.281 68.868 -0.009 0.000 1.028 5 T HN 2.053 nan 8.240 nan 0.000 0.523 6 A N 1.471 124.270 122.820 -0.035 0.000 1.917 6 A HA 0.032 4.352 4.320 -0.000 0.000 0.219 6 A C 2.638 180.182 177.584 -0.067 0.000 1.182 6 A CA 2.263 54.266 52.037 -0.057 0.000 0.633 6 A CB -1.614 17.362 19.000 -0.040 0.000 0.819 6 A HN 1.288 nan 8.150 nan 0.000 0.448 7 A N -0.464 122.328 122.820 -0.047 0.000 1.877 7 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 7 A C 1.936 179.488 177.584 -0.054 0.000 1.186 7 A CA 1.771 53.781 52.037 -0.045 0.000 0.620 7 A CB -0.616 18.366 19.000 -0.030 0.000 0.822 7 A HN 0.638 nan 8.150 nan 0.000 0.443 8 E N -0.382 119.790 120.200 -0.048 0.000 2.085 8 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 8 E C 1.879 178.429 176.600 -0.084 0.000 0.994 8 E CA 1.390 57.762 56.400 -0.046 0.000 0.801 8 E CB -0.313 29.375 29.700 -0.021 0.000 0.743 8 E HN 0.715 nan 8.360 nan 0.000 0.453 9 I N 0.899 121.386 120.570 -0.138 0.000 2.226 9 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 9 I C 2.445 178.430 176.117 -0.218 0.000 1.100 9 I CA 0.896 62.032 61.300 -0.273 0.000 1.374 9 I CB -0.267 37.481 38.000 -0.420 0.000 1.057 9 I HN 0.078 nan 8.210 nan 0.000 0.413 10 A N 0.576 123.306 122.820 -0.150 0.000 2.070 10 A HA -0.024 4.296 4.320 -0.000 0.000 0.220 10 A C 2.391 179.921 177.584 -0.090 0.000 1.159 10 A CA 1.605 53.573 52.037 -0.114 0.000 0.656 10 A CB -0.549 18.401 19.000 -0.084 0.000 0.800 10 A HN 0.440 nan 8.150 nan 0.000 0.453 11 A N -0.735 122.037 122.820 -0.081 0.000 2.132 11 A HA 0.408 4.728 4.320 -0.000 0.000 0.213 11 A C 0.949 178.499 177.584 -0.057 0.000 1.154 11 A CA -0.195 51.807 52.037 -0.059 0.000 0.753 11 A CB -0.277 18.697 19.000 -0.044 0.000 0.826 11 A HN 0.426 nan 8.150 nan 0.000 0.469 12 L N 1.673 122.852 121.223 -0.073 0.000 2.483 12 L HA 0.168 4.508 4.340 -0.000 0.000 0.276 12 L C -1.775 175.062 176.870 -0.054 0.000 1.213 12 L CA -1.586 53.220 54.840 -0.056 0.000 0.843 12 L CB 0.124 42.145 42.059 -0.063 0.000 1.107 12 L HN 0.189 nan 8.230 nan 0.000 0.487 13 P HA 0.166 nan 4.420 nan 0.000 0.272 13 P C -1.175 176.096 177.300 -0.049 0.000 1.230 13 P CA -0.262 62.814 63.100 -0.041 0.000 0.788 13 P CB 0.718 32.399 31.700 -0.032 0.000 0.949 14 R N 1.267 121.732 120.500 -0.058 0.000 2.599 14 R HA 0.366 4.705 4.340 -0.000 0.000 0.295 14 R C -0.106 176.144 176.300 -0.083 0.000 0.963 14 R CA -0.734 55.322 56.100 -0.074 0.000 0.883 14 R CB 2.195 32.447 30.300 -0.080 0.000 1.171 14 R HN 0.565 nan 8.270 nan 0.000 0.450 15 Q N 1.416 121.150 119.800 -0.110 0.000 2.310 15 Q HA 0.395 4.735 4.340 -0.000 0.000 0.270 15 Q C -1.144 174.732 176.000 -0.207 0.000 1.025 15 Q CA -1.181 54.546 55.803 -0.128 0.000 0.772 15 Q CB 2.147 30.824 28.738 -0.102 0.000 1.253 15 Q HN 0.209 nan 8.270 nan 0.000 0.450 16 K N 2.619 122.909 120.400 -0.184 0.000 2.258 16 K HA 0.402 4.722 4.320 -0.000 0.000 0.284 16 K C -1.466 174.979 176.600 -0.260 0.000 1.051 16 K CA -0.395 55.757 56.287 -0.225 0.000 0.923 16 K CB 1.244 33.661 32.500 -0.138 0.000 1.046 16 K HN 0.553 nan 8.250 nan 0.000 0.474 17 V N 3.869 123.531 119.914 -0.419 0.000 2.581 17 V HA 0.347 4.467 4.120 -0.000 0.000 0.303 17 V C -0.499 175.461 176.094 -0.224 0.000 1.041 17 V CA -0.905 61.156 62.300 -0.399 0.000 0.907 17 V CB 1.617 32.991 31.823 -0.748 0.000 0.994 17 V HN 0.751 nan 8.190 nan 0.000 0.442 18 E N 3.218 123.352 120.200 -0.109 0.000 2.146 18 E HA 0.512 4.862 4.350 -0.000 0.000 0.282 18 E C -0.636 176.003 176.600 0.064 0.000 0.989 18 E CA -0.153 56.246 56.400 -0.001 0.000 0.799 18 E CB 1.203 30.915 29.700 0.019 0.000 1.088 18 E HN 0.494 nan 8.360 nan 0.000 0.397 19 L N 2.871 124.174 121.223 0.134 0.000 2.436 19 L HA 0.387 4.727 4.340 -0.000 0.000 0.265 19 L C 0.040 177.034 176.870 0.206 0.000 1.168 19 L CA -0.599 54.369 54.840 0.214 0.000 0.815 19 L CB 0.507 42.694 42.059 0.214 0.000 1.109 19 L HN 0.337 nan 8.230 nan 0.000 0.462 20 V N -2.310 117.759 119.914 0.257 0.000 2.960 20 V HA 0.527 4.647 4.120 -0.000 0.000 0.315 20 V C -0.774 175.468 176.094 0.247 0.000 1.087 20 V CA -1.124 61.313 62.300 0.230 0.000 0.982 20 V CB 1.951 33.920 31.823 0.243 0.000 1.039 20 V HN 0.520 nan 8.190 nan 0.000 0.437 21 D N 2.630 123.173 120.400 0.239 0.000 2.345 21 D HA 0.406 5.046 4.640 -0.000 0.000 0.247 21 D C -2.492 173.965 176.300 0.261 0.000 1.108 21 D CA -1.126 53.011 54.000 0.229 0.000 0.894 21 D CB 1.165 42.082 40.800 0.194 0.000 1.203 21 D HN 0.483 nan 8.370 nan 0.000 0.430 22 P HA 0.061 nan 4.420 nan 0.000 0.269 22 P C -1.791 175.460 177.300 -0.082 0.000 1.215 22 P CA -0.853 62.282 63.100 0.058 0.000 0.780 22 P CB 0.213 31.900 31.700 -0.022 0.000 0.898 23 P HA 0.013 nan 4.420 nan 0.000 0.245 23 P C -0.240 176.922 177.300 -0.231 0.000 1.212 23 P CA 0.428 63.322 63.100 -0.344 0.000 0.774 23 P CB 0.037 31.434 31.700 -0.505 0.000 0.999 24 F N 0.007 120.063 119.950 0.178 0.000 2.403 24 F HA 0.251 4.778 4.527 0.000 0.000 0.320 24 F C 1.108 176.994 175.800 0.143 0.000 1.176 24 F CA -0.524 57.569 58.000 0.155 0.000 1.206 24 F CB 0.466 39.541 39.000 0.125 0.000 1.235 24 F HN -0.360 nan 8.300 nan 0.000 0.565 25 V N 0.648 120.735 119.914 0.289 0.000 2.709 25 V HA 0.192 4.312 4.120 -0.000 0.000 0.308 25 V C -0.087 176.126 176.094 0.198 0.000 1.062 25 V CA -1.097 61.302 62.300 0.164 0.000 0.901 25 V CB 1.483 33.341 31.823 0.058 0.000 1.003 25 V HN 0.803 nan 8.190 nan 0.000 0.425 26 H N 2.918 122.133 119.070 0.241 0.000 2.913 26 H HA 0.419 4.975 4.556 0.000 0.000 0.365 26 H C 0.266 175.774 175.328 0.300 0.000 1.155 26 H CA 0.045 56.234 56.048 0.236 0.000 1.417 26 H CB 0.860 30.760 29.762 0.231 0.000 1.386 26 H HN 0.798 nan 8.280 nan 0.000 0.614 27 A N 3.434 126.477 122.820 0.372 0.000 2.540 27 A HA 0.173 4.493 4.320 -0.000 0.000 0.239 27 A C 0.185 177.985 177.584 0.361 0.000 1.061 27 A CA 0.460 52.638 52.037 0.236 0.000 0.758 27 A CB -0.296 18.785 19.000 0.135 0.000 0.991 27 A HN 1.049 nan 8.150 nan 0.000 0.502 28 H N -0.409 118.748 119.070 0.144 0.000 2.948 28 H HA 0.665 5.221 4.556 -0.000 0.000 0.315 28 H C -1.276 174.120 175.328 0.113 0.000 1.360 28 H CA -0.182 55.961 56.048 0.158 0.000 1.125 28 H CB 0.855 30.689 29.762 0.121 0.000 1.844 28 H HN 0.625 nan 8.280 nan 0.000 0.529 29 S N -0.299 115.514 115.700 0.189 0.000 2.454 29 S HA 0.181 4.651 4.470 -0.000 0.000 0.306 29 S C 0.723 175.476 174.600 0.256 0.000 1.100 29 S CA -0.477 57.781 58.200 0.096 0.000 1.087 29 S CB 1.721 64.966 63.200 0.076 0.000 1.019 29 S HN 0.656 nan 8.310 nan 0.000 0.480 30 Q N 2.159 122.001 119.800 0.070 0.000 2.046 30 Q HA 0.036 4.376 4.340 -0.000 0.000 0.200 30 Q C 0.159 176.292 176.000 0.220 0.000 0.975 30 Q CA 1.065 56.922 55.803 0.091 0.000 0.836 30 Q CB 0.012 28.619 28.738 -0.218 0.000 0.896 30 Q HN 0.565 nan 8.270 nan 0.000 0.428 31 V N 1.519 121.465 119.914 0.054 0.000 2.498 31 V HA 0.285 4.405 4.120 -0.000 0.000 0.279 31 V C -0.035 175.963 176.094 -0.160 0.000 1.048 31 V CA -0.649 61.644 62.300 -0.011 0.000 0.967 31 V CB 1.040 32.833 31.823 -0.049 0.000 0.988 31 V HN 0.262 nan 8.190 nan 0.000 0.473 32 A N 4.534 127.097 122.820 -0.429 0.000 2.511 32 A HA 0.247 4.567 4.320 -0.000 0.000 0.242 32 A C 0.313 177.728 177.584 -0.283 0.000 1.069 32 A CA -0.117 51.504 52.037 -0.693 0.000 0.763 32 A CB -0.104 18.508 19.000 -0.647 0.000 1.001 32 A HN 0.885 nan 8.150 nan 0.000 0.498 33 E N 1.647 121.720 120.200 -0.212 0.000 2.046 33 E HA 0.477 4.827 4.350 -0.000 0.000 0.279 33 E C 0.723 177.269 176.600 -0.090 0.000 0.989 33 E CA 0.548 56.883 56.400 -0.108 0.000 0.798 33 E CB 0.750 30.410 29.700 -0.066 0.000 1.086 33 E HN 1.314 nan 8.360 nan 0.000 0.399 34 G N 2.384 111.139 108.800 -0.075 0.000 2.681 34 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.220 34 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.220 34 G C 0.322 175.190 174.900 -0.052 0.000 1.353 34 G CA -0.790 44.278 45.100 -0.054 0.000 0.872 34 G HN 0.703 nan 8.290 nan 0.000 0.557 35 G N -0.234 108.547 108.800 -0.031 0.000 2.563 35 G HA2 0.664 4.624 3.960 -0.000 0.000 0.283 35 G HA3 0.664 4.624 3.960 -0.000 0.000 0.283 35 G C -2.146 172.750 174.900 -0.007 0.000 1.309 35 G CA -0.269 44.820 45.100 -0.018 0.000 1.022 35 G HN 0.699 nan 8.290 nan 0.000 0.501 36 P HA 0.143 nan 4.420 nan 0.000 0.265 36 P C -0.394 176.943 177.300 0.062 0.000 1.187 36 P CA 0.592 63.721 63.100 0.049 0.000 0.766 36 P CB 0.492 32.244 31.700 0.086 0.000 0.820 37 K N 0.826 121.271 120.400 0.074 0.000 2.444 37 K HA 0.546 4.866 4.320 -0.000 0.000 0.252 37 K C -1.237 175.415 176.600 0.086 0.000 0.993 37 K CA -1.112 55.205 56.287 0.051 0.000 0.847 37 K CB 2.032 34.539 32.500 0.011 0.000 1.340 37 K HN -0.003 nan 8.250 nan 0.000 0.446 38 V N 2.534 122.460 119.914 0.019 0.000 2.318 38 V HA 0.158 4.278 4.120 -0.000 0.000 0.271 38 V C -0.422 175.632 176.094 -0.068 0.000 1.030 38 V CA -0.752 61.547 62.300 -0.002 0.000 0.844 38 V CB 1.130 32.904 31.823 -0.081 0.000 1.015 38 V HN 0.409 nan 8.190 nan 0.000 0.460 39 V N 5.415 125.278 119.914 -0.085 0.000 2.406 39 V HA 0.326 4.446 4.120 -0.000 0.000 0.272 39 V C 0.261 176.159 176.094 -0.326 0.000 1.043 39 V CA -0.593 61.579 62.300 -0.213 0.000 0.915 39 V CB 1.088 32.821 31.823 -0.151 0.000 0.988 39 V HN 0.873 nan 8.190 nan 0.000 0.466 40 E N 4.635 124.577 120.200 -0.431 0.000 2.156 40 E HA 0.618 4.968 4.350 -0.000 0.000 0.279 40 E C -1.336 174.928 176.600 -0.559 0.000 0.965 40 E CA -0.231 55.959 56.400 -0.350 0.000 0.789 40 E CB 1.558 31.138 29.700 -0.201 0.000 1.098 40 E HN 0.546 nan 8.360 nan 0.000 0.397 41 F N 0.528 120.438 119.950 -0.067 0.000 2.577 41 F HA 0.461 4.988 4.527 -0.000 0.000 0.318 41 F C 0.199 175.982 175.800 -0.028 0.000 1.065 41 F CA -0.748 57.218 58.000 -0.057 0.000 0.929 41 F CB 2.458 41.425 39.000 -0.054 0.000 1.237 41 F HN 0.165 nan 8.300 nan 0.000 0.468 42 T N 3.442 118.109 114.554 0.189 0.000 2.881 42 T HA 0.659 5.009 4.350 -0.000 0.000 0.290 42 T C -0.716 174.054 174.700 0.117 0.000 1.000 42 T CA -0.662 61.509 62.100 0.119 0.000 0.978 42 T CB 1.257 70.169 68.868 0.074 0.000 0.997 42 T HN 0.408 nan 8.240 nan 0.000 0.443 43 M N 2.834 122.495 119.600 0.103 0.000 2.326 43 M HA 0.474 4.954 4.480 -0.000 0.000 0.292 43 M C -1.150 175.224 176.300 0.123 0.000 1.081 43 M CA -0.961 54.406 55.300 0.113 0.000 0.919 43 M CB 2.541 35.201 32.600 0.100 0.000 1.634 43 M HN 0.243 nan 8.290 nan 0.000 0.451 44 V N 4.205 124.185 119.914 0.111 0.000 2.427 44 V HA 0.461 4.581 4.120 -0.000 0.000 0.286 44 V C -0.014 176.127 176.094 0.078 0.000 1.034 44 V CA -0.588 61.764 62.300 0.087 0.000 0.893 44 V CB 1.729 33.590 31.823 0.064 0.000 0.982 44 V HN 0.688 nan 8.190 nan 0.000 0.452 45 I N 4.569 125.159 120.570 0.034 0.000 2.395 45 I HA 0.337 4.507 4.170 -0.000 0.000 0.289 45 I C 0.146 176.212 176.117 -0.085 0.000 1.023 45 I CA -0.043 61.207 61.300 -0.084 0.000 1.350 45 I CB 0.721 38.576 38.000 -0.241 0.000 1.409 45 I HN 0.504 nan 8.210 nan 0.000 0.507 46 E N 6.143 126.279 120.200 -0.106 0.000 2.216 46 E HA 0.303 4.653 4.350 -0.000 0.000 0.260 46 E C -1.052 175.495 176.600 -0.088 0.000 0.880 46 E CA -0.572 55.791 56.400 -0.062 0.000 0.765 46 E CB 1.758 31.448 29.700 -0.018 0.000 1.174 46 E HN 0.496 nan 8.360 nan 0.000 0.417 47 E N 3.004 123.175 120.200 -0.048 0.000 2.152 47 E HA 0.217 4.567 4.350 -0.000 0.000 0.285 47 E C -0.115 176.493 176.600 0.013 0.000 1.043 47 E CA -0.128 56.261 56.400 -0.019 0.000 0.839 47 E CB 0.824 30.550 29.700 0.043 0.000 1.069 47 E HN 0.316 nan 8.360 nan 0.000 0.399 48 K N 1.701 122.103 120.400 0.004 0.000 2.551 48 K HA 0.430 4.750 4.320 -0.000 0.000 0.269 48 K C -1.048 175.525 176.600 -0.046 0.000 0.949 48 K CA -1.097 55.190 56.287 -0.001 0.000 0.849 48 K CB 1.639 34.129 32.500 -0.017 0.000 1.411 48 K HN 0.045 nan 8.250 nan 0.000 0.432 49 K N 2.295 122.643 120.400 -0.087 0.000 2.276 49 K HA 0.295 4.615 4.320 -0.000 0.000 0.283 49 K C 0.078 176.582 176.600 -0.159 0.000 1.044 49 K CA -0.715 55.445 56.287 -0.211 0.000 0.944 49 K CB 0.617 32.978 32.500 -0.231 0.000 1.012 49 K HN 0.575 nan 8.250 nan 0.000 0.472 50 I N -0.457 119.994 120.570 -0.197 0.000 2.828 50 I HA 0.437 4.607 4.170 -0.000 0.000 0.302 50 I C -0.763 175.226 176.117 -0.212 0.000 1.101 50 I CA -1.105 60.096 61.300 -0.165 0.000 1.031 50 I CB 1.499 39.419 38.000 -0.133 0.000 1.231 50 I HN 0.186 nan 8.210 nan 0.000 0.427 51 V N 5.670 125.483 119.914 -0.168 0.000 2.394 51 V HA 0.268 4.388 4.120 -0.000 0.000 0.282 51 V C 0.890 176.870 176.094 -0.190 0.000 1.031 51 V CA -0.318 61.877 62.300 -0.176 0.000 0.881 51 V CB 1.444 33.199 31.823 -0.113 0.000 0.982 51 V HN 0.768 nan 8.190 nan 0.000 0.451 52 I N 0.948 121.358 120.570 -0.267 0.000 4.018 52 I HA 0.458 4.628 4.170 -0.000 0.000 0.337 52 I C 0.134 176.163 176.117 -0.148 0.000 1.327 52 I CA -0.320 60.826 61.300 -0.257 0.000 1.100 52 I CB -0.257 37.448 38.000 -0.493 0.000 1.025 52 I HN 0.665 nan 8.210 nan 0.000 0.396 53 D N -1.808 118.530 120.400 -0.103 0.000 2.665 53 D HA 0.214 4.854 4.640 -0.000 0.000 0.287 53 D C -0.053 176.239 176.300 -0.014 0.000 1.266 53 D CA -0.499 53.490 54.000 -0.018 0.000 0.830 53 D CB 0.257 41.099 40.800 0.070 0.000 1.356 53 D HN -0.214 nan 8.370 nan 0.000 0.437 54 D N -0.305 120.099 120.400 0.006 0.000 2.219 54 D HA 0.027 4.667 4.640 -0.000 0.000 0.205 54 D C 1.834 178.142 176.300 0.012 0.000 0.970 54 D CA 1.619 55.622 54.000 0.005 0.000 0.851 54 D CB -0.298 40.508 40.800 0.010 0.000 0.943 54 D HN 0.520 nan 8.370 nan 0.000 0.488 55 A N -0.246 122.593 122.820 0.032 0.000 2.066 55 A HA 0.302 4.622 4.320 -0.000 0.000 0.218 55 A C 1.835 179.435 177.584 0.026 0.000 1.157 55 A CA 1.483 53.545 52.037 0.042 0.000 0.670 55 A CB -0.161 18.891 19.000 0.087 0.000 0.804 55 A HN 0.290 nan 8.150 nan 0.000 0.453 56 G N -1.997 106.805 108.800 0.003 0.000 2.143 56 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.175 56 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.175 56 G C 0.225 175.098 174.900 -0.046 0.000 1.004 56 G CA 0.084 45.169 45.100 -0.024 0.000 0.671 56 G HN 0.550 nan 8.290 nan 0.000 0.512 57 T N 1.578 116.098 114.554 -0.057 0.000 2.908 57 T HA 0.382 4.732 4.350 -0.000 0.000 0.301 57 T C 0.347 174.915 174.700 -0.221 0.000 1.019 57 T CA 0.609 62.633 62.100 -0.126 0.000 1.152 57 T CB 1.214 69.925 68.868 -0.261 0.000 0.966 57 T HN 0.418 nan 8.240 nan 0.000 0.540 58 E N 1.438 121.520 120.200 -0.195 0.000 2.202 58 E HA 0.613 4.963 4.350 -0.000 0.000 0.272 58 E C -0.937 175.490 176.600 -0.287 0.000 0.951 58 E CA -0.824 55.434 56.400 -0.236 0.000 0.813 58 E CB 2.002 31.593 29.700 -0.183 0.000 1.151 58 E HN 0.236 nan 8.360 nan 0.000 0.398 59 V N 2.420 122.115 119.914 -0.365 0.000 2.789 59 V HA 0.132 4.252 4.120 -0.000 0.000 0.311 59 V C -0.756 175.159 176.094 -0.298 0.000 1.073 59 V CA -0.794 61.296 62.300 -0.350 0.000 0.921 59 V CB 2.004 33.432 31.823 -0.658 0.000 1.009 59 V HN 0.689 nan 8.190 nan 0.000 0.426 60 H N 3.612 122.633 119.070 -0.081 0.000 3.008 60 H HA 0.466 5.022 4.556 -0.000 0.000 0.268 60 H C 0.393 175.660 175.328 -0.102 0.000 1.323 60 H CA 0.131 56.146 56.048 -0.055 0.000 1.401 60 H CB 1.100 30.866 29.762 0.006 0.000 1.556 60 H HN 0.777 nan 8.280 nan 0.000 0.502 61 A N 4.378 127.167 122.820 -0.052 0.000 2.371 61 A HA 0.353 4.673 4.320 -0.000 0.000 0.257 61 A C 0.438 177.973 177.584 -0.082 0.000 1.089 61 A CA -0.436 51.570 52.037 -0.052 0.000 0.794 61 A CB 0.462 19.440 19.000 -0.037 0.000 1.029 61 A HN 0.552 nan 8.150 nan 0.000 0.488 62 M N 2.154 121.671 119.600 -0.138 0.000 2.036 62 M HA 0.453 4.933 4.480 -0.000 0.000 0.337 62 M C -0.159 175.976 176.300 -0.274 0.000 1.012 62 M CA -0.338 54.818 55.300 -0.239 0.000 0.962 62 M CB 0.323 32.757 32.600 -0.276 0.000 1.423 62 M HN 0.741 nan 8.290 nan 0.000 0.405 63 A N 3.624 126.299 122.820 -0.243 0.000 2.304 63 A HA 0.780 5.100 4.320 -0.000 0.000 0.314 63 A C -0.874 176.639 177.584 -0.119 0.000 1.187 63 A CA -0.537 51.410 52.037 -0.150 0.000 0.810 63 A CB 0.544 19.521 19.000 -0.037 0.000 1.183 63 A HN 0.579 nan 8.150 nan 0.000 0.487 64 F N 2.208 122.154 119.950 -0.007 0.000 2.543 64 F HA 0.167 4.694 4.527 -0.000 0.000 0.375 64 F C 1.443 177.272 175.800 0.048 0.000 1.075 64 F CA 1.119 59.135 58.000 0.027 0.000 1.225 64 F CB 0.268 39.345 39.000 0.129 0.000 1.099 64 F HN 0.843 nan 8.300 nan 0.000 0.561 65 N N 1.968 120.807 118.700 0.232 0.000 2.753 65 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 65 N C 1.003 176.582 175.510 0.115 0.000 1.097 65 N CA 1.370 54.516 53.050 0.159 0.000 0.786 65 N CB -1.093 37.499 38.487 0.176 0.000 1.137 65 N HN 1.127 nan 8.380 nan 0.000 0.566 66 G N -2.444 106.406 108.800 0.084 0.000 2.162 66 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 66 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 66 G C 0.136 175.070 174.900 0.057 0.000 0.976 66 G CA 1.504 46.635 45.100 0.051 0.000 0.655 66 G HN 1.384 nan 8.290 nan 0.000 0.533 67 T N -2.931 111.675 114.554 0.087 0.000 2.916 67 T HA 0.725 5.075 4.350 -0.000 0.000 0.292 67 T C -0.704 174.046 174.700 0.083 0.000 1.055 67 T CA -0.536 61.612 62.100 0.080 0.000 1.009 67 T CB 3.045 71.972 68.868 0.098 0.000 1.118 67 T HN 0.825 nan 8.240 nan 0.000 0.497 68 V N 3.804 123.752 119.914 0.057 0.000 2.376 68 V HA 0.495 4.615 4.120 -0.000 0.000 0.287 68 V C -2.107 173.986 176.094 -0.001 0.000 1.015 68 V CA -1.818 60.510 62.300 0.047 0.000 0.834 68 V CB 1.486 33.361 31.823 0.087 0.000 1.001 68 V HN 0.849 nan 8.190 nan 0.000 0.428 69 P HA 0.251 nan 4.420 nan 0.000 0.277 69 P C 0.323 177.691 177.300 0.114 0.000 1.271 69 P CA -0.024 63.081 63.100 0.009 0.000 0.795 69 P CB 1.046 32.718 31.700 -0.048 0.000 1.101 70 G N 0.654 109.556 108.800 0.170 0.000 2.664 70 G HA2 0.281 4.241 3.960 -0.000 0.000 0.242 70 G HA3 0.281 4.241 3.960 -0.000 0.000 0.242 70 G C -2.244 172.827 174.900 0.285 0.000 1.225 70 G CA -0.918 44.355 45.100 0.288 0.000 0.849 70 G HN 0.429 nan 8.290 nan 0.000 0.581 71 P HA 0.099 nan 4.420 nan 0.000 0.272 71 P C -0.451 176.962 177.300 0.188 0.000 1.230 71 P CA -0.512 62.741 63.100 0.256 0.000 0.788 71 P CB 1.126 32.953 31.700 0.211 0.000 0.949 72 L N 2.725 124.003 121.223 0.092 0.000 2.281 72 L HA 0.295 4.635 4.340 -0.000 0.000 0.285 72 L C 0.240 177.090 176.870 -0.033 0.000 1.074 72 L CA 0.039 54.799 54.840 -0.134 0.000 0.817 72 L CB -0.077 41.811 42.059 -0.286 0.000 1.168 72 L HN 0.303 nan 8.230 nan 0.000 0.434 73 M N 5.008 124.536 119.600 -0.119 0.000 2.209 73 M HA 0.457 4.937 4.480 -0.000 0.000 0.355 73 M C -0.993 175.284 176.300 -0.039 0.000 1.171 73 M CA -0.604 54.539 55.300 -0.260 0.000 1.069 73 M CB 1.680 33.750 32.600 -0.883 0.000 1.622 73 M HN 0.279 nan 8.290 nan 0.000 0.459 74 V N 4.588 124.666 119.914 0.273 0.000 2.487 74 V HA 0.709 4.829 4.120 -0.000 0.000 0.298 74 V C -0.222 176.009 176.094 0.228 0.000 1.028 74 V CA -0.688 61.639 62.300 0.045 0.000 0.860 74 V CB 1.607 33.212 31.823 -0.362 0.000 0.991 74 V HN 0.764 nan 8.190 nan 0.000 0.427 75 V N 1.951 121.904 119.914 0.065 0.000 3.105 75 V HA 0.749 4.869 4.120 -0.000 0.000 0.311 75 V C -1.054 174.985 176.094 -0.092 0.000 1.287 75 V CA -0.870 61.480 62.300 0.083 0.000 1.066 75 V CB 2.283 34.151 31.823 0.076 0.000 1.105 75 V HN 0.820 nan 8.190 nan 0.000 0.462 76 H N -0.459 118.642 119.070 0.051 0.000 2.670 76 H HA 0.564 5.119 4.556 -0.000 0.000 0.361 76 H C -0.290 175.044 175.328 0.010 0.000 1.169 76 H CA -0.318 55.756 56.048 0.044 0.000 1.198 76 H CB 1.434 31.219 29.762 0.038 0.000 1.700 76 H HN 0.905 nan 8.280 nan 0.000 0.542 77 Q N 1.258 121.146 119.800 0.147 0.000 2.283 77 Q HA -0.092 4.248 4.340 -0.000 0.000 0.301 77 Q C -0.400 175.607 176.000 0.012 0.000 1.063 77 Q CA 0.628 56.471 55.803 0.067 0.000 0.952 77 Q CB 0.155 28.945 28.738 0.088 0.000 1.166 77 Q HN 0.719 nan 8.270 nan 0.000 0.381 78 D N 1.724 122.078 120.400 -0.077 0.000 3.077 78 D HA -0.166 4.474 4.640 -0.000 0.000 0.212 78 D C -0.890 175.272 176.300 -0.230 0.000 1.125 78 D CA 1.089 54.991 54.000 -0.165 0.000 0.970 78 D CB -0.568 40.183 40.800 -0.081 0.000 1.110 78 D HN 0.585 nan 8.370 nan 0.000 0.419 79 D N -0.924 119.375 120.400 -0.169 0.000 2.387 79 D HA 0.343 4.983 4.640 -0.000 0.000 0.251 79 D C 0.303 176.397 176.300 -0.344 0.000 1.141 79 D CA 0.051 53.986 54.000 -0.108 0.000 0.987 79 D CB 0.370 41.165 40.800 -0.008 0.000 1.116 79 D HN -0.015 nan 8.370 nan 0.000 0.491 80 Y N 0.024 120.228 120.300 -0.160 0.000 2.377 80 Y HA 0.409 4.959 4.550 0.000 0.000 0.339 80 Y C 0.076 175.771 175.900 -0.340 0.000 1.011 80 Y CA -0.787 57.153 58.100 -0.267 0.000 1.093 80 Y CB 1.381 39.729 38.460 -0.188 0.000 1.201 80 Y HN 0.088 nan 8.280 nan 0.000 0.455 81 L N 3.580 124.489 121.223 -0.523 0.000 2.265 81 L HA 0.463 4.803 4.340 -0.000 0.000 0.289 81 L C -0.610 176.045 176.870 -0.358 0.000 1.033 81 L CA -0.381 54.170 54.840 -0.481 0.000 0.814 81 L CB 0.891 42.382 42.059 -0.946 0.000 1.203 81 L HN 0.719 nan 8.230 nan 0.000 0.423 82 E N 5.830 125.965 120.200 -0.108 0.000 2.141 82 E HA 0.294 4.644 4.350 -0.000 0.000 0.259 82 E C -1.569 175.057 176.600 0.043 0.000 0.883 82 E CA -0.548 55.823 56.400 -0.048 0.000 0.744 82 E CB 1.315 30.984 29.700 -0.052 0.000 1.150 82 E HN 0.561 nan 8.360 nan 0.000 0.420 83 L N 4.490 125.758 121.223 0.074 0.000 2.282 83 L HA 0.435 4.775 4.340 -0.000 0.000 0.288 83 L C -0.749 176.188 176.870 0.111 0.000 1.033 83 L CA -0.304 54.621 54.840 0.142 0.000 0.807 83 L CB 1.693 43.877 42.059 0.208 0.000 1.209 83 L HN 0.567 nan 8.230 nan 0.000 0.423 84 T N 5.934 120.548 114.554 0.099 0.000 2.738 84 T HA 0.350 4.700 4.350 -0.000 0.000 0.298 84 T C -0.338 174.417 174.700 0.093 0.000 0.962 84 T CA -0.241 61.907 62.100 0.080 0.000 0.972 84 T CB 0.978 69.881 68.868 0.058 0.000 0.928 84 T HN 0.314 nan 8.240 nan 0.000 0.474 85 L N 5.820 127.103 121.223 0.100 0.000 2.296 85 L HA 0.658 4.998 4.340 -0.000 0.000 0.286 85 L C -1.047 175.886 176.870 0.106 0.000 1.023 85 L CA -0.523 54.387 54.840 0.116 0.000 0.812 85 L CB 0.740 42.883 42.059 0.140 0.000 1.223 85 L HN 0.591 nan 8.230 nan 0.000 0.421 86 I N 4.527 125.158 120.570 0.103 0.000 2.406 86 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 86 I C -0.528 175.639 176.117 0.083 0.000 0.999 86 I CA -0.594 60.757 61.300 0.084 0.000 1.124 86 I CB 1.753 39.794 38.000 0.069 0.000 1.289 86 I HN 0.550 nan 8.210 nan 0.000 0.441 87 N N 8.215 126.966 118.700 0.085 0.000 2.706 87 N HA 0.414 5.154 4.740 -0.000 0.000 0.240 87 N C -2.754 172.801 175.510 0.075 0.000 1.039 87 N CA -2.210 50.898 53.050 0.096 0.000 0.888 87 N CB 1.110 39.681 38.487 0.139 0.000 1.128 87 N HN 0.131 nan 8.380 nan 0.000 0.512 88 P HA 0.024 nan 4.420 nan 0.000 0.267 88 P C 0.560 177.889 177.300 0.049 0.000 1.200 88 P CA 0.062 63.191 63.100 0.048 0.000 0.772 88 P CB 0.504 32.229 31.700 0.040 0.000 0.855 89 E N 0.624 120.848 120.200 0.039 0.000 2.333 89 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 89 E C 0.843 177.464 176.600 0.034 0.000 1.007 89 E CA 1.541 57.961 56.400 0.034 0.000 0.845 89 E CB -0.938 28.779 29.700 0.027 0.000 0.766 89 E HN 0.491 nan 8.360 nan 0.000 0.507 90 T N -1.417 113.158 114.554 0.035 0.000 3.035 90 T HA -0.028 4.322 4.350 -0.000 0.000 0.268 90 T C 0.882 175.608 174.700 0.042 0.000 1.109 90 T CA 0.105 62.226 62.100 0.035 0.000 1.119 90 T CB -0.206 68.681 68.868 0.033 0.000 0.900 90 T HN -0.021 nan 8.240 nan 0.000 0.503 91 N N 2.015 120.746 118.700 0.053 0.000 2.381 91 N HA 0.256 4.996 4.740 -0.000 0.000 0.254 91 N C 1.405 176.948 175.510 0.056 0.000 1.264 91 N CA 0.619 53.712 53.050 0.072 0.000 0.942 91 N CB 1.260 39.819 38.487 0.120 0.000 1.190 91 N HN 0.496 nan 8.380 nan 0.000 0.495 92 T N -3.071 111.515 114.554 0.054 0.000 2.959 92 T HA 0.345 4.695 4.350 -0.000 0.000 0.254 92 T C 0.713 175.403 174.700 -0.017 0.000 1.003 92 T CA 0.023 62.136 62.100 0.021 0.000 0.950 92 T CB 0.069 68.951 68.868 0.024 0.000 1.090 92 T HN 0.190 nan 8.240 nan 0.000 0.503 93 L N 1.221 122.407 121.223 -0.060 0.000 2.322 93 L HA 0.627 4.967 4.340 -0.000 0.000 0.269 93 L C 0.065 176.687 176.870 -0.413 0.000 1.012 93 L CA -1.353 53.351 54.840 -0.226 0.000 0.815 93 L CB 1.969 43.850 42.059 -0.297 0.000 1.295 93 L HN 0.170 nan 8.230 nan 0.000 0.438 94 M N 1.396 120.786 119.600 -0.349 0.000 2.235 94 M HA 0.297 4.777 4.480 -0.000 0.000 0.351 94 M C -1.083 174.943 176.300 -0.458 0.000 1.178 94 M CA 0.147 55.293 55.300 -0.256 0.000 1.143 94 M CB 0.429 32.961 32.600 -0.113 0.000 1.530 94 M HN 0.494 nan 8.290 nan 0.000 0.461 95 H N 2.263 121.339 119.070 0.010 0.000 2.946 95 H HA 0.608 5.164 4.556 -0.000 0.000 0.365 95 H C -1.152 174.202 175.328 0.045 0.000 1.197 95 H CA -0.806 55.242 56.048 0.000 0.000 1.131 95 H CB 1.818 31.547 29.762 -0.055 0.000 1.849 95 H HN 0.841 nan 8.280 nan 0.000 0.555 96 N N 0.399 119.226 118.700 0.213 0.000 3.364 96 N HA 0.377 5.117 4.740 -0.000 0.000 0.294 96 N C -1.511 174.131 175.510 0.220 0.000 1.562 96 N CA -0.703 52.453 53.050 0.178 0.000 0.862 96 N CB 1.924 40.483 38.487 0.121 0.000 1.691 96 N HN 0.628 nan 8.380 nan 0.000 0.572 97 I N -0.586 120.066 120.570 0.135 0.000 2.644 97 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 97 I C -1.869 174.197 176.117 -0.084 0.000 1.180 97 I CA -0.484 60.832 61.300 0.026 0.000 1.040 97 I CB 1.893 39.790 38.000 -0.172 0.000 1.255 97 I HN 0.601 nan 8.210 nan 0.000 0.422 98 D N 7.297 127.561 120.400 -0.225 0.000 2.414 98 D HA 0.320 4.960 4.640 -0.000 0.000 0.232 98 D C -1.539 174.597 176.300 -0.274 0.000 1.070 98 D CA -0.052 53.817 54.000 -0.218 0.000 0.839 98 D CB 0.785 41.378 40.800 -0.344 0.000 1.079 98 D HN 0.224 nan 8.370 nan 0.000 0.521 99 F N 2.917 122.741 119.950 -0.209 0.000 2.391 99 F HA 0.249 4.776 4.527 -0.000 0.000 0.359 99 F C 1.881 177.593 175.800 -0.146 0.000 1.122 99 F CA -0.492 57.371 58.000 -0.229 0.000 1.120 99 F CB 1.105 39.794 39.000 -0.519 0.000 1.142 99 F HN 0.516 nan 8.300 nan 0.000 0.483 100 H N 1.971 121.074 119.070 0.054 0.000 2.518 100 H HA -0.109 4.447 4.556 -0.000 0.000 0.289 100 H C 1.849 177.140 175.328 -0.061 0.000 1.051 100 H CA 0.579 56.677 56.048 0.085 0.000 1.280 100 H CB 0.456 30.371 29.762 0.256 0.000 1.380 100 H HN 0.744 nan 8.280 nan 0.000 0.566 101 A N 0.946 123.622 122.820 -0.240 0.000 2.169 101 A HA 0.300 4.620 4.320 -0.000 0.000 0.212 101 A C 1.359 178.542 177.584 -0.668 0.000 1.153 101 A CA 0.442 51.888 52.037 -0.985 0.000 0.756 101 A CB 0.027 18.446 19.000 -0.968 0.000 0.813 101 A HN 0.308 nan 8.150 nan 0.000 0.471 102 A N -0.646 121.741 122.820 -0.722 0.000 2.279 102 A HA 0.609 4.929 4.320 -0.000 0.000 0.303 102 A C -0.009 177.375 177.584 -0.333 0.000 1.108 102 A CA -0.141 51.409 52.037 -0.812 0.000 0.830 102 A CB 0.380 18.595 19.000 -1.308 0.000 1.106 102 A HN 0.157 nan 8.150 nan 0.000 0.493 103 T N 0.713 115.145 114.554 -0.203 0.000 2.791 103 T HA 0.679 5.029 4.350 -0.000 0.000 0.288 103 T C 0.068 174.734 174.700 -0.057 0.000 0.999 103 T CA 0.550 62.593 62.100 -0.095 0.000 0.952 103 T CB 0.925 69.763 68.868 -0.049 0.000 0.938 103 T HN 2.160 nan 8.240 nan 0.000 0.444 104 G N 1.926 110.701 108.800 -0.043 0.000 2.539 104 G HA2 0.421 4.381 3.960 -0.000 0.000 0.686 104 G HA3 0.421 4.381 3.960 -0.000 0.000 0.686 104 G C 0.121 175.014 174.900 -0.012 0.000 1.258 104 G CA -0.349 44.742 45.100 -0.016 0.000 0.846 104 G HN 1.744 nan 8.290 nan 0.000 0.647 105 A N -0.105 122.718 122.820 0.005 0.000 2.511 105 A HA 0.108 4.428 4.320 -0.000 0.000 0.297 105 A C 1.462 179.055 177.584 0.015 0.000 1.476 105 A CA 1.677 53.723 52.037 0.015 0.000 0.757 105 A CB -1.853 17.161 19.000 0.024 0.000 1.072 105 A HN 2.539 nan 8.150 nan 0.000 0.413 106 L N -3.287 117.943 121.223 0.012 0.000 3.678 106 L HA -0.272 4.068 4.340 -0.000 0.000 0.425 106 L C 1.602 178.476 176.870 0.008 0.000 1.240 106 L CA 0.803 55.654 54.840 0.018 0.000 0.876 106 L CB -2.078 40.002 42.059 0.035 0.000 1.766 106 L HN 2.356 nan 8.230 nan 0.000 0.917 107 G N -1.674 107.115 108.800 -0.018 0.000 2.155 107 G HA2 0.023 3.983 3.960 -0.000 0.000 0.257 107 G HA3 0.023 3.983 3.960 -0.000 0.000 0.257 107 G C 1.146 176.032 174.900 -0.024 0.000 0.983 107 G CA 0.712 45.784 45.100 -0.046 0.000 0.676 107 G HN 1.880 nan 8.290 nan 0.000 0.528 108 G N -1.840 106.965 108.800 0.008 0.000 2.253 108 G HA2 0.123 4.083 3.960 -0.000 0.000 0.209 108 G HA3 0.123 4.083 3.960 -0.000 0.000 0.209 108 G C 1.999 176.940 174.900 0.067 0.000 0.997 108 G CA 1.042 46.179 45.100 0.061 0.000 0.640 108 G HN 1.839 nan 8.290 nan 0.000 0.496 109 G N 0.922 109.747 108.800 0.043 0.000 2.469 109 G HA2 0.152 4.112 3.960 -0.000 0.000 0.220 109 G HA3 0.152 4.112 3.960 -0.000 0.000 0.220 109 G C 1.733 176.667 174.900 0.057 0.000 1.136 109 G CA 1.883 47.013 45.100 0.050 0.000 0.759 109 G HN 1.530 nan 8.290 nan 0.000 0.562 110 G N -0.025 108.804 108.800 0.048 0.000 2.598 110 G HA2 0.122 4.082 3.960 -0.000 0.000 0.215 110 G HA3 0.122 4.082 3.960 -0.000 0.000 0.215 110 G C 1.395 176.323 174.900 0.047 0.000 1.131 110 G CA 0.241 45.367 45.100 0.044 0.000 0.785 110 G HN 0.450 nan 8.290 nan 0.000 0.539 111 L N 0.563 121.819 121.223 0.055 0.000 2.766 111 L HA 0.198 4.538 4.340 -0.000 0.000 0.242 111 L C 1.634 178.545 176.870 0.069 0.000 1.136 111 L CA 0.682 55.557 54.840 0.057 0.000 0.933 111 L CB 0.673 42.767 42.059 0.059 0.000 1.241 111 L HN 0.224 nan 8.230 nan 0.000 0.522 112 T N -4.861 109.740 114.554 0.078 0.000 3.252 112 T HA 0.215 4.565 4.350 -0.000 0.000 0.286 112 T C 0.332 175.087 174.700 0.091 0.000 1.013 112 T CA -0.426 61.730 62.100 0.092 0.000 0.914 112 T CB -0.077 68.861 68.868 0.117 0.000 1.131 112 T HN 0.081 nan 8.240 nan 0.000 0.529 113 E N 3.322 123.565 120.200 0.072 0.000 2.159 113 E HA 0.231 4.581 4.350 -0.000 0.000 0.272 113 E C 0.112 176.746 176.600 0.058 0.000 1.138 113 E CA -0.304 56.135 56.400 0.064 0.000 0.915 113 E CB 0.366 30.093 29.700 0.046 0.000 1.028 113 E HN 0.554 nan 8.360 nan 0.000 0.423 114 I N 0.513 121.125 120.570 0.069 0.000 2.465 114 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 114 I C -0.368 175.778 176.117 0.048 0.000 1.014 114 I CA -0.887 60.451 61.300 0.063 0.000 1.093 114 I CB 1.151 39.200 38.000 0.082 0.000 1.267 114 I HN 0.240 nan 8.210 nan 0.000 0.431 115 N N 5.866 124.584 118.700 0.030 0.000 2.408 115 N HA 0.432 5.171 4.740 -0.000 0.000 0.260 115 N C -2.608 172.921 175.510 0.032 0.000 1.242 115 N CA -1.168 51.889 53.050 0.013 0.000 0.959 115 N CB 0.373 38.863 38.487 0.006 0.000 1.201 115 N HN 0.435 nan 8.380 nan 0.000 0.511 116 P HA 0.032 nan 4.420 nan 0.000 0.264 116 P C 0.441 177.762 177.300 0.036 0.000 1.193 116 P CA 0.975 64.100 63.100 0.042 0.000 0.763 116 P CB 0.484 32.204 31.700 0.032 0.000 0.810 117 G N 1.462 110.287 108.800 0.042 0.000 2.175 117 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.244 117 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.244 117 G C -0.058 174.864 174.900 0.036 0.000 0.982 117 G CA -0.310 44.810 45.100 0.034 0.000 0.641 117 G HN 0.539 nan 8.290 nan 0.000 0.527 118 E N -0.168 120.058 120.200 0.044 0.000 2.320 118 E HA 0.677 5.027 4.350 -0.000 0.000 0.264 118 E C -0.045 176.589 176.600 0.055 0.000 0.923 118 E CA -0.840 55.587 56.400 0.045 0.000 0.796 118 E CB 1.711 31.437 29.700 0.043 0.000 1.262 118 E HN 0.470 nan 8.360 nan 0.000 0.428 119 K N -0.472 119.960 120.400 0.053 0.000 2.509 119 K HA 0.724 5.044 4.320 -0.000 0.000 0.266 119 K C -1.139 175.496 176.600 0.059 0.000 0.987 119 K CA -0.744 55.579 56.287 0.060 0.000 0.868 119 K CB 2.460 34.991 32.500 0.053 0.000 1.421 119 K HN 0.409 nan 8.250 nan 0.000 0.444 120 T N 0.522 115.116 114.554 0.067 0.000 2.853 120 T HA 0.563 4.913 4.350 -0.000 0.000 0.311 120 T C -1.951 172.791 174.700 0.070 0.000 1.307 120 T CA -0.681 61.459 62.100 0.066 0.000 1.019 120 T CB 1.086 69.999 68.868 0.075 0.000 1.264 120 T HN 0.466 nan 8.240 nan 0.000 0.497 121 I N 3.636 124.243 120.570 0.062 0.000 2.439 121 I HA 0.596 4.766 4.170 -0.000 0.000 0.285 121 I C -0.864 175.293 176.117 0.067 0.000 1.021 121 I CA -0.588 60.748 61.300 0.060 0.000 1.091 121 I CB 1.507 39.528 38.000 0.036 0.000 1.242 121 I HN 0.511 nan 8.210 nan 0.000 0.439 122 L N 6.937 128.215 121.223 0.091 0.000 2.329 122 L HA 0.702 5.042 4.340 -0.000 0.000 0.279 122 L C -0.514 176.405 176.870 0.082 0.000 1.014 122 L CA -0.259 54.644 54.840 0.106 0.000 0.814 122 L CB 1.273 43.432 42.059 0.166 0.000 1.257 122 L HN 0.646 nan 8.230 nan 0.000 0.424 123 R N 4.489 125.036 120.500 0.078 0.000 2.561 123 R HA 0.643 4.983 4.340 -0.000 0.000 0.297 123 R C -1.866 174.511 176.300 0.129 0.000 0.969 123 R CA -0.565 55.558 56.100 0.039 0.000 0.879 123 R CB 1.282 31.591 30.300 0.015 0.000 1.178 123 R HN 0.678 nan 8.270 nan 0.000 0.445 124 F N 0.724 120.642 119.950 -0.053 0.000 2.613 124 F HA 0.509 5.036 4.527 -0.000 0.000 0.310 124 F C -1.258 174.479 175.800 -0.105 0.000 1.085 124 F CA -1.229 56.725 58.000 -0.076 0.000 0.945 124 F CB 1.332 40.219 39.000 -0.187 0.000 1.298 124 F HN 0.269 nan 8.300 nan 0.000 0.455 125 K N 2.199 122.607 120.400 0.014 0.000 2.258 125 K HA 0.666 4.986 4.320 -0.000 0.000 0.284 125 K C -0.411 176.105 176.600 -0.140 0.000 1.051 125 K CA -0.527 55.539 56.287 -0.369 0.000 0.923 125 K CB 1.206 33.488 32.500 -0.364 0.000 1.046 125 K HN 0.933 nan 8.250 nan 0.000 0.474 126 A N 3.919 126.568 122.820 -0.286 0.000 3.004 126 A HA 0.071 4.391 4.320 -0.000 0.000 0.286 126 A C 1.078 178.603 177.584 -0.099 0.000 1.632 126 A CA -0.348 51.625 52.037 -0.107 0.000 1.339 126 A CB -0.612 18.293 19.000 -0.160 0.000 1.136 126 A HN 0.926 nan 8.150 nan 0.000 0.577 127 T N -1.179 113.332 114.554 -0.071 0.000 2.995 127 T HA 0.045 4.395 4.350 -0.000 0.000 0.269 127 T C 0.652 175.354 174.700 0.004 0.000 1.091 127 T CA 0.986 63.057 62.100 -0.048 0.000 1.128 127 T CB -0.213 68.633 68.868 -0.036 0.000 0.891 127 T HN 0.522 nan 8.240 nan 0.000 0.492 128 K N 2.443 122.855 120.400 0.020 0.000 2.345 128 K HA 0.465 4.785 4.320 -0.000 0.000 0.255 128 K C -3.035 173.702 176.600 0.228 0.000 0.934 128 K CA -2.513 53.851 56.287 0.128 0.000 0.801 128 K CB 2.266 34.884 32.500 0.197 0.000 1.137 128 K HN 0.067 nan 8.250 nan 0.000 0.424 129 P HA 0.311 nan 4.420 nan 0.000 0.285 129 P C -0.280 177.098 177.300 0.130 0.000 1.259 129 P CA -0.006 63.260 63.100 0.277 0.000 0.794 129 P CB 1.554 33.424 31.700 0.284 0.000 0.940 130 G N 1.187 109.952 108.800 -0.057 0.000 2.359 130 G HA2 0.317 4.277 3.960 -0.000 0.000 0.293 130 G HA3 0.317 4.277 3.960 -0.000 0.000 0.293 130 G C -1.161 173.373 174.900 -0.609 0.000 1.300 130 G CA -0.366 44.098 45.100 -1.060 0.000 0.888 130 G HN 0.489 nan 8.290 nan 0.000 0.541 131 V N -2.062 117.376 119.914 -0.794 0.000 2.532 131 V HA 0.932 5.052 4.120 -0.000 0.000 0.295 131 V C -0.521 175.290 176.094 -0.472 0.000 1.041 131 V CA -0.951 61.147 62.300 -0.338 0.000 0.926 131 V CB 0.981 32.671 31.823 -0.222 0.000 0.992 131 V HN 0.785 nan 8.190 nan 0.000 0.457 132 F N 1.413 121.324 119.950 -0.065 0.000 2.578 132 F HA 0.652 5.179 4.527 0.000 0.000 0.311 132 F C 0.053 175.835 175.800 -0.030 0.000 1.094 132 F CA -0.994 57.011 58.000 0.008 0.000 0.923 132 F CB 2.250 41.297 39.000 0.077 0.000 1.230 132 F HN 0.413 nan 8.300 nan 0.000 0.450 133 V N 2.496 122.463 119.914 0.090 0.000 2.881 133 V HA 0.193 4.313 4.120 -0.000 0.000 0.303 133 V C -0.836 175.120 176.094 -0.230 0.000 1.070 133 V CA -0.240 61.958 62.300 -0.170 0.000 1.074 133 V CB 1.005 32.648 31.823 -0.301 0.000 1.012 133 V HN 0.645 nan 8.190 nan 0.000 0.482 134 Y N 2.262 122.390 120.300 -0.286 0.000 2.512 134 Y HA 0.873 5.423 4.550 -0.000 0.000 0.348 134 Y C -0.633 175.110 175.900 -0.263 0.000 0.990 134 Y CA -1.455 56.369 58.100 -0.461 0.000 1.033 134 Y CB 1.412 39.398 38.460 -0.790 0.000 1.259 134 Y HN 0.860 nan 8.280 nan 0.000 0.461 135 H N -0.087 118.991 119.070 0.014 0.000 3.037 135 H HA 0.500 5.056 4.556 -0.000 0.000 0.336 135 H C -1.490 174.002 175.328 0.273 0.000 1.323 135 H CA -1.506 54.650 56.048 0.180 0.000 1.159 135 H CB 0.746 30.529 29.762 0.035 0.000 1.882 135 H HN 1.137 nan 8.280 nan 0.000 0.535 136 C N 1.786 121.371 119.300 0.474 0.000 2.652 136 C HA 0.775 5.235 4.460 -0.000 0.000 0.412 136 C C 0.695 175.888 174.990 0.338 0.000 1.294 136 C CA 0.669 59.872 59.018 0.308 0.000 2.127 136 C CB -0.983 26.820 27.740 0.107 0.000 2.691 136 C HN 1.010 nan 8.230 nan 0.000 0.615 137 A N 6.264 129.222 122.820 0.230 0.000 3.307 137 A HA 0.533 4.853 4.320 -0.000 0.000 0.289 137 A C -2.963 174.714 177.584 0.155 0.000 1.138 137 A CA -0.694 51.483 52.037 0.233 0.000 0.860 137 A CB 0.283 19.434 19.000 0.252 0.000 1.318 137 A HN 0.719 nan 8.150 nan 0.000 0.551 138 P HA 0.406 nan 4.420 nan 0.000 0.282 138 P C -2.730 174.627 177.300 0.094 0.000 1.274 138 P CA -1.323 61.835 63.100 0.096 0.000 0.770 138 P CB 0.317 32.060 31.700 0.072 0.000 0.867 139 P HA -0.018 nan 4.420 nan 0.000 0.259 139 P C 1.167 178.501 177.300 0.058 0.000 1.163 139 P CA 1.565 64.703 63.100 0.064 0.000 0.760 139 P CB -0.060 31.668 31.700 0.046 0.000 0.762 140 G N 3.188 112.027 108.800 0.065 0.000 2.241 140 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 140 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 140 G C 0.321 175.278 174.900 0.095 0.000 0.998 140 G CA 0.402 45.536 45.100 0.057 0.000 0.621 140 G HN 0.629 nan 8.290 nan 0.000 0.519 141 M N -0.760 118.927 119.600 0.144 0.000 3.470 141 M HA 0.651 5.131 4.480 -0.000 0.000 0.454 141 M C 0.943 177.405 176.300 0.271 0.000 1.631 141 M CA -0.456 55.000 55.300 0.260 0.000 0.732 141 M CB 0.640 33.439 32.600 0.331 0.000 1.454 141 M HN -0.076 nan 8.290 nan 0.000 0.521 142 V N 1.857 121.883 119.914 0.188 0.000 2.237 142 V HA -0.084 4.036 4.120 -0.000 0.000 0.245 142 V C -0.227 175.953 176.094 0.143 0.000 1.046 142 V CA 2.275 64.675 62.300 0.166 0.000 1.007 142 V CB -1.631 30.275 31.823 0.139 0.000 0.638 142 V HN 0.465 nan 8.190 nan 0.000 0.445 143 P HA -0.201 nan 4.420 nan 0.000 0.218 143 P C 1.462 178.849 177.300 0.146 0.000 1.149 143 P CA 1.684 64.828 63.100 0.072 0.000 0.817 143 P CB -0.175 31.536 31.700 0.018 0.000 0.785 144 W N 1.754 123.067 121.300 0.023 0.000 2.358 144 W HA -0.049 4.611 4.660 -0.000 0.000 0.303 144 W C 2.458 179.028 176.519 0.086 0.000 1.208 144 W CA 2.182 59.558 57.345 0.051 0.000 1.274 144 W CB -1.107 28.442 29.460 0.148 0.000 1.138 144 W HN -0.041 nan 8.180 nan 0.000 0.515 145 A N -0.235 122.639 122.820 0.090 0.000 1.877 145 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 145 A C 2.080 179.623 177.584 -0.068 0.000 1.186 145 A CA 2.639 54.633 52.037 -0.072 0.000 0.620 145 A CB -1.213 17.827 19.000 0.067 0.000 0.822 145 A HN 0.147 nan 8.150 nan 0.000 0.443 146 V N 0.362 120.275 119.914 -0.002 0.000 2.307 146 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 146 V C 2.521 178.590 176.094 -0.042 0.000 1.045 146 V CA 1.939 64.221 62.300 -0.030 0.000 1.024 146 V CB -0.938 30.823 31.823 -0.103 0.000 0.651 146 V HN 0.617 nan 8.190 nan 0.000 0.449 147 V N -2.777 117.139 119.914 0.003 0.000 3.510 147 V HA 0.089 4.209 4.120 -0.000 0.000 0.270 147 V C 1.599 177.766 176.094 0.123 0.000 1.201 147 V CA 1.411 63.750 62.300 0.065 0.000 1.166 147 V CB -0.266 31.690 31.823 0.220 0.000 0.825 147 V HN 0.402 nan 8.190 nan 0.000 0.484 148 S N 0.665 116.370 115.700 0.008 0.000 2.577 148 S HA 0.491 4.961 4.470 -0.000 0.000 0.219 148 S C 1.584 176.236 174.600 0.088 0.000 0.962 148 S CA 0.645 58.857 58.200 0.019 0.000 0.921 148 S CB 0.314 63.309 63.200 -0.342 0.000 0.789 148 S HN 1.277 nan 8.310 nan 0.000 0.497 149 G N 1.568 110.385 108.800 0.028 0.000 2.159 149 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.227 149 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.227 149 G C 0.211 175.093 174.900 -0.029 0.000 0.986 149 G CA 0.058 45.157 45.100 -0.002 0.000 0.651 149 G HN 0.483 nan 8.290 nan 0.000 0.523 150 M N 1.746 121.304 119.600 -0.070 0.000 3.422 150 M HA 0.432 4.912 4.480 -0.000 0.000 0.248 150 M C 0.250 176.654 176.300 0.173 0.000 1.433 150 M CA 0.145 55.380 55.300 -0.109 0.000 1.592 150 M CB -0.630 31.768 32.600 -0.337 0.000 1.078 150 M HN 0.575 nan 8.290 nan 0.000 0.578 151 N N 0.349 119.173 118.700 0.206 0.000 2.710 151 N HA 0.874 5.614 4.740 -0.000 0.000 0.257 151 N C -0.831 174.564 175.510 -0.192 0.000 1.327 151 N CA -0.861 52.234 53.050 0.075 0.000 0.861 151 N CB 1.365 39.849 38.487 -0.004 0.000 1.532 151 N HN 0.214 nan 8.380 nan 0.000 0.499 152 G N -0.782 107.537 108.800 -0.802 0.000 2.677 152 G HA2 0.895 4.855 3.960 -0.000 0.000 0.283 152 G HA3 0.895 4.855 3.960 -0.000 0.000 0.283 152 G C -1.780 172.545 174.900 -0.958 0.000 1.221 152 G CA -0.266 44.319 45.100 -0.858 0.000 0.851 152 G HN 1.106 nan 8.290 nan 0.000 0.504 153 A N -0.982 121.359 122.820 -0.797 0.000 2.610 153 A HA 0.822 5.142 4.320 -0.000 0.000 0.291 153 A C -1.063 176.462 177.584 -0.098 0.000 1.086 153 A CA -0.123 51.681 52.037 -0.389 0.000 0.677 153 A CB 1.192 19.931 19.000 -0.435 0.000 1.278 153 A HN 1.930 nan 8.150 nan 0.000 0.414 154 I N -1.820 118.789 120.570 0.066 0.000 3.042 154 I HA 0.867 5.037 4.170 -0.000 0.000 0.310 154 I C -0.800 175.346 176.117 0.049 0.000 1.117 154 I CA -1.190 60.151 61.300 0.068 0.000 1.003 154 I CB 2.291 40.408 38.000 0.195 0.000 1.228 154 I HN 0.802 nan 8.210 nan 0.000 0.443 155 M N 4.574 124.176 119.600 0.002 0.000 2.197 155 M HA 0.552 5.032 4.480 -0.000 0.000 0.301 155 M C -1.961 174.377 176.300 0.062 0.000 0.987 155 M CA -0.657 54.663 55.300 0.032 0.000 0.921 155 M CB 1.862 34.428 32.600 -0.056 0.000 1.569 155 M HN 0.532 nan 8.290 nan 0.000 0.431 156 V N 6.808 126.823 119.914 0.169 0.000 2.277 156 V HA 0.343 4.463 4.120 -0.000 0.000 0.269 156 V C -0.067 176.140 176.094 0.189 0.000 1.036 156 V CA -0.549 61.831 62.300 0.135 0.000 0.821 156 V CB 0.776 32.707 31.823 0.180 0.000 1.052 156 V HN 0.830 nan 8.190 nan 0.000 0.462 157 L N 7.096 128.318 121.223 -0.002 0.000 2.417 157 L HA 0.366 4.706 4.340 -0.000 0.000 0.268 157 L C -2.115 174.809 176.870 0.089 0.000 1.158 157 L CA -1.575 53.248 54.840 -0.028 0.000 0.819 157 L CB 1.036 42.915 42.059 -0.299 0.000 1.112 157 L HN 0.359 nan 8.230 nan 0.000 0.458 158 P HA 0.107 nan 4.420 nan 0.000 0.272 158 P C 0.016 177.439 177.300 0.206 0.000 1.223 158 P CA -0.236 62.944 63.100 0.133 0.000 0.784 158 P CB 0.530 32.280 31.700 0.084 0.000 0.923 159 R N 1.599 122.200 120.500 0.167 0.000 2.159 159 R HA -0.147 4.193 4.340 -0.000 0.000 0.237 159 R C 0.849 177.189 176.300 0.066 0.000 1.131 159 R CA 1.365 57.535 56.100 0.115 0.000 0.982 159 R CB -0.201 30.120 30.300 0.036 0.000 0.868 159 R HN 0.632 nan 8.270 nan 0.000 0.453 160 E N 0.347 120.602 120.200 0.092 0.000 2.368 160 E HA 0.142 4.492 4.350 -0.000 0.000 0.188 160 E C 0.419 177.082 176.600 0.104 0.000 1.061 160 E CA 0.005 56.468 56.400 0.105 0.000 0.933 160 E CB 0.541 30.331 29.700 0.150 0.000 1.091 160 E HN 0.395 nan 8.360 nan 0.000 0.458 161 G N 1.118 109.955 108.800 0.061 0.000 2.750 161 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.228 161 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.228 161 G C -0.286 174.517 174.900 -0.162 0.000 1.367 161 G CA -0.797 44.266 45.100 -0.062 0.000 0.871 161 G HN 0.157 nan 8.290 nan 0.000 0.560 162 L N 0.350 121.384 121.223 -0.315 0.000 2.418 162 L HA 0.687 5.027 4.340 -0.000 0.000 0.265 162 L C 0.643 177.254 176.870 -0.433 0.000 1.143 162 L CA -0.508 54.105 54.840 -0.379 0.000 0.809 162 L CB 1.184 42.994 42.059 -0.415 0.000 1.124 162 L HN 0.722 nan 8.230 nan 0.000 0.456 163 H N -1.339 117.672 119.070 -0.098 0.000 2.980 163 H HA 0.273 4.829 4.556 -0.000 0.000 0.367 163 H C -0.910 174.396 175.328 -0.037 0.000 1.206 163 H CA -0.887 55.110 56.048 -0.085 0.000 1.126 163 H CB 1.469 31.201 29.762 -0.049 0.000 1.838 163 H HN 0.639 nan 8.280 nan 0.000 0.552 164 D N -0.173 120.192 120.400 -0.058 0.000 2.440 164 D HA 0.117 4.757 4.640 -0.000 0.000 0.269 164 D C 1.529 177.840 176.300 0.017 0.000 1.249 164 D CA -0.234 53.667 54.000 -0.166 0.000 1.055 164 D CB -0.028 40.549 40.800 -0.371 0.000 1.104 164 D HN 0.659 nan 8.370 nan 0.000 0.561 165 G N -1.303 107.501 108.800 0.007 0.000 2.598 165 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.215 165 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.215 165 G C 0.952 175.870 174.900 0.030 0.000 1.131 165 G CA 0.189 45.312 45.100 0.039 0.000 0.785 165 G HN 0.290 nan 8.290 nan 0.000 0.539 166 K N -0.119 120.293 120.400 0.020 0.000 2.414 166 K HA 0.263 4.583 4.320 -0.000 0.000 0.204 166 K C 1.383 177.986 176.600 0.004 0.000 1.026 166 K CA 0.312 56.606 56.287 0.011 0.000 1.108 166 K CB 0.928 33.435 32.500 0.011 0.000 0.855 166 K HN 0.288 nan 8.250 nan 0.000 0.517 167 G N 1.517 110.324 108.800 0.010 0.000 2.175 167 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 167 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 167 G C -0.073 174.884 174.900 0.095 0.000 0.982 167 G CA -0.091 45.002 45.100 -0.012 0.000 0.641 167 G HN 0.195 nan 8.290 nan 0.000 0.527 168 K N 1.276 121.721 120.400 0.075 0.000 2.249 168 K HA 0.723 5.043 4.320 -0.000 0.000 0.280 168 K C 0.784 177.397 176.600 0.022 0.000 1.033 168 K CA 0.564 56.884 56.287 0.054 0.000 0.946 168 K CB 1.264 33.748 32.500 -0.026 0.000 1.005 168 K HN 0.708 nan 8.250 nan 0.000 0.469 169 A N 3.662 126.459 122.820 -0.039 0.000 2.498 169 A HA 0.260 4.580 4.320 -0.000 0.000 0.239 169 A C -0.536 176.838 177.584 -0.350 0.000 1.068 169 A CA 0.017 51.831 52.037 -0.373 0.000 0.766 169 A CB -0.158 18.666 19.000 -0.293 0.000 1.003 169 A HN 0.659 nan 8.150 nan 0.000 0.497 170 L N 2.725 123.682 121.223 -0.444 0.000 2.342 170 L HA 0.369 4.709 4.340 -0.000 0.000 0.276 170 L C -0.403 176.348 176.870 -0.197 0.000 0.997 170 L CA -0.205 54.345 54.840 -0.484 0.000 0.838 170 L CB 2.008 43.568 42.059 -0.833 0.000 1.224 170 L HN 0.707 nan 8.230 nan 0.000 0.416 171 T N 1.892 116.455 114.554 0.015 0.000 2.791 171 T HA 0.428 4.778 4.350 -0.000 0.000 0.288 171 T C -0.516 174.339 174.700 0.259 0.000 0.999 171 T CA -0.423 61.689 62.100 0.021 0.000 0.952 171 T CB 0.479 69.300 68.868 -0.078 0.000 0.938 171 T HN 0.282 nan 8.240 nan 0.000 0.444 172 Y N 0.790 121.249 120.300 0.265 0.000 2.307 172 Y HA 0.499 5.049 4.550 -0.000 0.000 0.324 172 Y C 0.781 176.676 175.900 -0.008 0.000 1.238 172 Y CA -1.123 57.012 58.100 0.058 0.000 1.280 172 Y CB 0.541 38.987 38.460 -0.023 0.000 1.248 172 Y HN 0.409 nan 8.280 nan 0.000 0.508 173 D N 0.712 121.189 120.400 0.128 0.000 2.240 173 D HA 0.002 4.642 4.640 -0.000 0.000 0.206 173 D C 0.053 176.415 176.300 0.103 0.000 0.963 173 D CA 1.041 55.081 54.000 0.067 0.000 0.863 173 D CB 0.309 41.129 40.800 0.032 0.000 0.973 173 D HN 0.745 nan 8.370 nan 0.000 0.501 174 K N -0.347 120.137 120.400 0.140 0.000 2.555 174 K HA 0.573 4.893 4.320 -0.000 0.000 0.279 174 K C -1.520 175.037 176.600 -0.071 0.000 0.986 174 K CA -0.847 55.462 56.287 0.038 0.000 0.880 174 K CB 2.345 34.784 32.500 -0.101 0.000 1.474 174 K HN -0.068 nan 8.250 nan 0.000 0.433 175 I N 1.020 121.460 120.570 -0.216 0.000 2.686 175 I HA 0.522 4.692 4.170 -0.000 0.000 0.295 175 I C -1.939 173.981 176.117 -0.328 0.000 1.114 175 I CA -0.877 60.243 61.300 -0.301 0.000 1.038 175 I CB 1.786 39.584 38.000 -0.337 0.000 1.238 175 I HN 0.730 nan 8.210 nan 0.000 0.420 176 Y N 5.698 125.969 120.300 -0.048 0.000 2.512 176 Y HA 0.438 4.988 4.550 -0.000 0.000 0.348 176 Y C -1.196 174.685 175.900 -0.032 0.000 0.990 176 Y CA -0.588 57.461 58.100 -0.084 0.000 1.033 176 Y CB 1.851 40.217 38.460 -0.156 0.000 1.259 176 Y HN 0.418 nan 8.280 nan 0.000 0.461 177 Y N 2.440 122.735 120.300 -0.008 0.000 2.345 177 Y HA 0.670 5.220 4.550 -0.000 0.000 0.331 177 Y C -1.537 174.261 175.900 -0.171 0.000 0.959 177 Y CA -1.856 56.197 58.100 -0.079 0.000 1.204 177 Y CB 0.837 39.260 38.460 -0.062 0.000 1.135 177 Y HN 0.345 nan 8.280 nan 0.000 0.477 178 V N 6.668 126.277 119.914 -0.509 0.000 2.318 178 V HA 0.518 4.638 4.120 -0.000 0.000 0.271 178 V C 0.581 176.127 176.094 -0.914 0.000 1.030 178 V CA -0.404 61.428 62.300 -0.780 0.000 0.844 178 V CB 0.947 32.275 31.823 -0.825 0.000 1.015 178 V HN 0.995 nan 8.190 nan 0.000 0.460 179 G N 3.619 111.856 108.800 -0.938 0.000 2.325 179 G HA2 0.517 4.477 3.960 -0.000 0.000 0.298 179 G HA3 0.517 4.477 3.960 -0.000 0.000 0.298 179 G C -0.485 174.266 174.900 -0.248 0.000 1.134 179 G CA -0.297 44.465 45.100 -0.563 0.000 0.876 179 G HN 0.707 nan 8.290 nan 0.000 0.452 180 E N 1.343 121.489 120.200 -0.090 0.000 2.166 180 E HA 0.430 4.780 4.350 -0.000 0.000 0.275 180 E C -0.801 175.758 176.600 -0.068 0.000 0.941 180 E CA -0.715 55.742 56.400 0.095 0.000 0.784 180 E CB 1.308 31.205 29.700 0.329 0.000 1.115 180 E HN 0.335 nan 8.360 nan 0.000 0.399 181 Q N 3.474 123.160 119.800 -0.190 0.000 2.330 181 Q HA 0.211 4.551 4.340 -0.000 0.000 0.269 181 Q C -1.774 173.931 176.000 -0.491 0.000 1.022 181 Q CA -0.819 54.735 55.803 -0.415 0.000 0.796 181 Q CB 1.353 29.674 28.738 -0.695 0.000 1.271 181 Q HN 0.546 nan 8.270 nan 0.000 0.450 182 D N 3.315 123.481 120.400 -0.390 0.000 2.280 182 D HA 0.291 4.931 4.640 -0.000 0.000 0.243 182 D C -0.800 175.239 176.300 -0.436 0.000 1.129 182 D CA -0.151 53.645 54.000 -0.340 0.000 0.848 182 D CB 0.429 41.148 40.800 -0.135 0.000 1.107 182 D HN 0.216 nan 8.370 nan 0.000 0.471 183 F N 1.077 120.836 119.950 -0.318 0.000 2.492 183 F HA 0.365 4.892 4.527 0.000 0.000 0.327 183 F C -0.420 175.091 175.800 -0.482 0.000 1.079 183 F CA -1.033 56.822 58.000 -0.242 0.000 0.967 183 F CB 1.499 40.375 39.000 -0.207 0.000 1.169 183 F HN 0.193 nan 8.300 nan 0.000 0.472 184 Y N 1.763 122.226 120.300 0.273 0.000 2.749 184 Y HA 0.499 5.049 4.550 -0.000 0.000 0.343 184 Y C -0.648 175.359 175.900 0.179 0.000 1.015 184 Y CA -1.004 57.212 58.100 0.193 0.000 1.270 184 Y CB 1.034 39.580 38.460 0.143 0.000 1.097 184 Y HN 0.150 nan 8.280 nan 0.000 0.571 185 V N 4.829 124.885 119.914 0.237 0.000 2.383 185 V HA 0.372 4.492 4.120 -0.000 0.000 0.275 185 V C -2.151 174.159 176.094 0.360 0.000 1.036 185 V CA -2.328 60.103 62.300 0.219 0.000 0.889 185 V CB 1.286 33.092 31.823 -0.027 0.000 0.985 185 V HN 0.429 nan 8.190 nan 0.000 0.459 186 P HA 0.320 nan 4.420 nan 0.000 0.269 186 P C -0.442 177.034 177.300 0.294 0.000 1.215 186 P CA -0.122 63.160 63.100 0.302 0.000 0.780 186 P CB 0.636 32.539 31.700 0.338 0.000 0.898 187 R N 1.126 121.725 120.500 0.164 0.000 2.854 187 R HA 0.423 4.763 4.340 -0.000 0.000 0.271 187 R C -0.136 176.172 176.300 0.014 0.000 0.996 187 R CA -0.776 55.345 56.100 0.035 0.000 0.961 187 R CB 1.052 31.300 30.300 -0.086 0.000 1.182 187 R HN 0.495 nan 8.270 nan 0.000 0.479 188 D N -0.345 120.035 120.400 -0.032 0.000 2.506 188 D HA 0.038 4.678 4.640 -0.000 0.000 0.272 188 D C 0.422 176.702 176.300 -0.034 0.000 1.214 188 D CA -0.496 53.489 54.000 -0.025 0.000 1.067 188 D CB 0.488 41.266 40.800 -0.037 0.000 1.117 188 D HN 0.315 nan 8.370 nan 0.000 0.578 189 E N -0.755 119.429 120.200 -0.026 0.000 2.333 189 E HA -0.113 4.237 4.350 -0.000 0.000 0.198 189 E C 0.648 177.226 176.600 -0.037 0.000 1.007 189 E CA 0.571 56.955 56.400 -0.026 0.000 0.845 189 E CB -0.187 29.503 29.700 -0.017 0.000 0.766 189 E HN 0.385 nan 8.360 nan 0.000 0.507 190 N N -0.251 118.420 118.700 -0.048 0.000 2.336 190 N HA 0.005 4.745 4.740 -0.000 0.000 0.189 190 N C 1.022 176.483 175.510 -0.083 0.000 1.113 190 N CA 0.838 53.854 53.050 -0.056 0.000 0.858 190 N CB 1.033 39.488 38.487 -0.052 0.000 0.970 190 N HN 0.245 nan 8.380 nan 0.000 0.471 191 G N 1.110 109.848 108.800 -0.104 0.000 2.136 191 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.242 191 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.242 191 G C 0.068 174.805 174.900 -0.271 0.000 0.989 191 G CA 0.419 45.423 45.100 -0.161 0.000 0.682 191 G HN 0.408 nan 8.290 nan 0.000 0.522 192 K N 0.343 120.611 120.400 -0.220 0.000 2.159 192 K HA 0.647 4.967 4.320 -0.000 0.000 0.266 192 K C 0.224 176.688 176.600 -0.227 0.000 0.975 192 K CA -1.033 55.112 56.287 -0.238 0.000 0.865 192 K CB 0.370 32.806 32.500 -0.107 0.000 1.087 192 K HN 0.166 nan 8.250 nan 0.000 0.446 193 Y N 2.612 122.921 120.300 0.015 0.000 2.610 193 Y HA 0.058 4.608 4.550 -0.000 0.000 0.332 193 Y C 0.655 176.542 175.900 -0.021 0.000 1.201 193 Y CA 0.189 58.304 58.100 0.025 0.000 1.465 193 Y CB 0.666 39.156 38.460 0.050 0.000 1.283 193 Y HN 0.339 nan 8.280 nan 0.000 0.563 194 K N 3.508 123.985 120.400 0.128 0.000 2.118 194 K HA 0.401 4.721 4.320 -0.000 0.000 0.264 194 K C -0.634 175.874 176.600 -0.155 0.000 1.000 194 K CA -0.900 55.331 56.287 -0.095 0.000 0.929 194 K CB 1.020 33.385 32.500 -0.225 0.000 1.021 194 K HN 0.506 nan 8.250 nan 0.000 0.463 195 K N 1.585 121.808 120.400 -0.294 0.000 2.259 195 K HA 0.404 4.724 4.320 -0.000 0.000 0.249 195 K C -1.277 175.114 176.600 -0.350 0.000 0.942 195 K CA -0.757 55.428 56.287 -0.169 0.000 0.816 195 K CB 1.273 33.730 32.500 -0.071 0.000 1.155 195 K HN 0.395 nan 8.250 nan 0.000 0.428 196 Y N 0.153 120.558 120.300 0.174 0.000 2.512 196 Y HA 0.146 4.696 4.550 -0.000 0.000 0.348 196 Y C 1.176 177.225 175.900 0.249 0.000 0.990 196 Y CA -0.784 57.427 58.100 0.185 0.000 1.033 196 Y CB 1.841 40.403 38.460 0.169 0.000 1.259 196 Y HN 0.632 nan 8.280 nan 0.000 0.461 197 E N 1.522 121.888 120.200 0.277 0.000 2.015 197 E HA 0.011 4.361 4.350 -0.000 0.000 0.191 197 E C 0.177 176.861 176.600 0.140 0.000 0.991 197 E CA 1.157 57.670 56.400 0.189 0.000 0.802 197 E CB 0.082 29.850 29.700 0.113 0.000 0.759 197 E HN 0.549 nan 8.360 nan 0.000 0.447 198 A N 0.867 123.683 122.820 -0.007 0.000 2.354 198 A HA 0.339 4.659 4.320 -0.000 0.000 0.321 198 A C -1.990 175.304 177.584 -0.484 0.000 1.125 198 A CA -1.445 50.477 52.037 -0.190 0.000 0.799 198 A CB 0.878 19.844 19.000 -0.056 0.000 1.293 198 A HN -0.129 nan 8.150 nan 0.000 0.452 199 P HA -0.108 nan 4.420 nan 0.000 0.218 199 P C 1.471 178.810 177.300 0.064 0.000 1.149 199 P CA 1.887 64.800 63.100 -0.311 0.000 0.817 199 P CB 0.014 31.677 31.700 -0.062 0.000 0.785 200 G N 0.660 109.485 108.800 0.041 0.000 2.432 200 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 200 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 200 G C 1.155 176.026 174.900 -0.048 0.000 1.135 200 G CA 0.621 45.738 45.100 0.028 0.000 0.767 200 G HN 0.163 nan 8.290 nan 0.000 0.550 201 D N 1.040 121.402 120.400 -0.064 0.000 2.218 201 D HA -0.033 4.607 4.640 -0.000 0.000 0.204 201 D C 2.542 178.676 176.300 -0.278 0.000 0.976 201 D CA 1.155 55.127 54.000 -0.047 0.000 0.853 201 D CB -0.185 40.683 40.800 0.113 0.000 0.939 201 D HN 0.372 nan 8.370 nan 0.000 0.481 202 A N -0.651 121.837 122.820 -0.553 0.000 2.238 202 A HA -0.012 4.308 4.320 -0.000 0.000 0.210 202 A C 1.800 179.154 177.584 -0.383 0.000 1.179 202 A CA -0.096 51.358 52.037 -0.972 0.000 0.827 202 A CB -0.507 17.869 19.000 -1.041 0.000 0.856 202 A HN 0.206 nan 8.150 nan 0.000 0.488 203 Y N 1.025 121.093 120.300 -0.386 0.000 2.053 203 Y HA -0.334 4.216 4.550 0.000 0.000 0.277 203 Y C 2.368 178.024 175.900 -0.407 0.000 1.159 203 Y CA 2.635 60.386 58.100 -0.581 0.000 1.125 203 Y CB -0.180 37.812 38.460 -0.780 0.000 0.969 203 Y HN 0.507 nan 8.280 nan 0.000 0.492 204 E N -0.275 119.804 120.200 -0.201 0.000 2.058 204 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 204 E C 1.782 178.274 176.600 -0.180 0.000 0.997 204 E CA 1.770 58.064 56.400 -0.176 0.000 0.801 204 E CB -0.234 29.442 29.700 -0.040 0.000 0.746 204 E HN 0.509 nan 8.360 nan 0.000 0.450 205 D N -0.327 120.008 120.400 -0.109 0.000 2.144 205 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 205 D C 1.927 178.204 176.300 -0.037 0.000 0.984 205 D CA 1.629 55.618 54.000 -0.018 0.000 0.834 205 D CB -0.435 40.431 40.800 0.109 0.000 0.955 205 D HN 0.228 nan 8.370 nan 0.000 0.465 206 T N 0.249 114.730 114.554 -0.121 0.000 2.812 206 T HA -0.056 4.293 4.350 -0.000 0.000 0.264 206 T C 2.260 176.875 174.700 -0.142 0.000 1.042 206 T CA 0.486 62.554 62.100 -0.054 0.000 1.140 206 T CB -0.260 68.616 68.868 0.012 0.000 0.870 206 T HN -0.031 nan 8.240 nan 0.000 0.445 207 V N 1.838 121.530 119.914 -0.370 0.000 2.392 207 V HA -0.190 3.930 4.120 -0.000 0.000 0.249 207 V C 2.504 178.489 176.094 -0.183 0.000 1.059 207 V CA 1.642 63.727 62.300 -0.359 0.000 1.051 207 V CB -0.541 30.961 31.823 -0.534 0.000 0.658 207 V HN 0.463 nan 8.190 nan 0.000 0.455 208 K N -0.057 120.269 120.400 -0.124 0.000 2.057 208 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 208 K C 2.011 178.607 176.600 -0.006 0.000 1.049 208 K CA 1.621 57.876 56.287 -0.053 0.000 0.931 208 K CB -0.104 32.382 32.500 -0.024 0.000 0.714 208 K HN 0.358 nan 8.250 nan 0.000 0.440 209 V N 1.455 121.389 119.914 0.034 0.000 2.358 209 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 209 V C 2.354 178.517 176.094 0.116 0.000 1.047 209 V CA 1.784 64.161 62.300 0.128 0.000 1.035 209 V CB -0.385 31.575 31.823 0.227 0.000 0.658 209 V HN 0.370 nan 8.190 nan 0.000 0.452 210 M N -0.529 119.033 119.600 -0.062 0.000 2.108 210 M HA -0.200 4.280 4.480 -0.000 0.000 0.261 210 M C 2.348 178.524 176.300 -0.206 0.000 1.066 210 M CA 1.851 56.917 55.300 -0.389 0.000 1.107 210 M CB -0.500 31.838 32.600 -0.436 0.000 1.356 210 M HN 0.159 nan 8.290 nan 0.000 0.406 211 R N -0.176 120.260 120.500 -0.107 0.000 2.241 211 R HA -0.094 4.246 4.340 -0.000 0.000 0.224 211 R C 2.145 178.439 176.300 -0.011 0.000 1.101 211 R CA 1.660 57.724 56.100 -0.060 0.000 0.995 211 R CB -0.611 29.660 30.300 -0.049 0.000 0.870 211 R HN 0.543 nan 8.270 nan 0.000 0.463 212 T N -1.806 112.765 114.554 0.028 0.000 3.085 212 T HA 0.056 4.406 4.350 -0.000 0.000 0.263 212 T C 1.092 175.841 174.700 0.083 0.000 1.127 212 T CA 0.199 62.335 62.100 0.060 0.000 1.103 212 T CB -0.127 68.795 68.868 0.090 0.000 0.921 212 T HN 0.286 nan 8.240 nan 0.000 0.510 213 L N 0.349 121.628 121.223 0.093 0.000 4.001 213 L HA -0.141 4.199 4.340 -0.000 0.000 0.413 213 L C -0.524 176.474 176.870 0.213 0.000 1.185 213 L CA 0.613 55.532 54.840 0.132 0.000 0.963 213 L CB -2.809 39.293 42.059 0.071 0.000 1.976 213 L HN 0.395 nan 8.230 nan 0.000 0.939 214 T N 0.543 115.256 114.554 0.266 0.000 2.934 214 T HA 0.413 4.763 4.350 -0.000 0.000 0.328 214 T C -2.122 172.658 174.700 0.133 0.000 1.068 214 T CA -0.977 61.224 62.100 0.168 0.000 1.018 214 T CB 1.911 70.840 68.868 0.102 0.000 1.009 214 T HN -0.000 nan 8.240 nan 0.000 0.471 215 P HA 0.130 nan 4.420 nan 0.000 0.272 215 P C 1.014 178.195 177.300 -0.198 0.000 1.223 215 P CA -0.244 62.545 63.100 -0.517 0.000 0.784 215 P CB 0.883 32.198 31.700 -0.641 0.000 0.923 216 T N -1.526 112.955 114.554 -0.121 0.000 3.035 216 T HA 0.028 4.378 4.350 -0.000 0.000 0.259 216 T C 0.274 174.850 174.700 -0.207 0.000 1.078 216 T CA 0.828 62.925 62.100 -0.003 0.000 1.132 216 T CB -0.498 68.516 68.868 0.243 0.000 0.900 216 T HN 0.512 nan 8.240 nan 0.000 0.480 217 H N -0.753 118.230 119.070 -0.144 0.000 2.930 217 H HA 0.717 5.273 4.556 -0.000 0.000 0.371 217 H C -1.486 173.745 175.328 -0.162 0.000 1.169 217 H CA -0.872 55.106 56.048 -0.116 0.000 1.157 217 H CB 2.313 32.046 29.762 -0.048 0.000 1.789 217 H HN 0.018 nan 8.280 nan 0.000 0.547 218 V N 3.265 123.128 119.914 -0.085 0.000 2.462 218 V HA 0.480 4.600 4.120 -0.000 0.000 0.288 218 V C -0.595 175.331 176.094 -0.281 0.000 1.020 218 V CA -0.739 61.442 62.300 -0.198 0.000 0.857 218 V CB 1.310 33.003 31.823 -0.217 0.000 1.013 218 V HN 0.683 nan 8.190 nan 0.000 0.431 219 V N 1.200 120.954 119.914 -0.266 0.000 3.102 219 V HA 0.800 4.920 4.120 -0.000 0.000 0.312 219 V C -1.201 174.740 176.094 -0.254 0.000 1.135 219 V CA -0.856 61.257 62.300 -0.311 0.000 1.022 219 V CB 2.527 34.302 31.823 -0.081 0.000 1.056 219 V HN 0.399 nan 8.190 nan 0.000 0.436 220 F N 1.042 120.908 119.950 -0.139 0.000 2.450 220 F HA 0.572 5.099 4.527 -0.000 0.000 0.332 220 F C 1.229 176.918 175.800 -0.184 0.000 1.093 220 F CA -0.792 57.092 58.000 -0.193 0.000 1.003 220 F CB 0.722 39.604 39.000 -0.196 0.000 1.151 220 F HN 0.923 nan 8.300 nan 0.000 0.474 221 N N 1.349 120.037 118.700 -0.021 0.000 2.721 221 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 221 N C 1.008 176.504 175.510 -0.024 0.000 1.072 221 N CA 0.651 53.651 53.050 -0.083 0.000 0.710 221 N CB -0.678 37.742 38.487 -0.112 0.000 0.993 221 N HN 1.175 nan 8.380 nan 0.000 0.547 222 G N -2.019 106.787 108.800 0.009 0.000 2.179 222 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.260 222 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.260 222 G C -0.007 174.956 174.900 0.105 0.000 0.977 222 G CA 0.730 45.886 45.100 0.093 0.000 0.641 222 G HN 1.402 nan 8.290 nan 0.000 0.533 223 A N -1.598 121.245 122.820 0.038 0.000 2.590 223 A HA 0.725 5.045 4.320 -0.000 0.000 0.294 223 A C -0.179 177.385 177.584 -0.035 0.000 1.046 223 A CA 0.092 52.128 52.037 -0.001 0.000 0.684 223 A CB 0.832 19.811 19.000 -0.035 0.000 1.279 223 A HN 1.494 nan 8.150 nan 0.000 0.415 224 V N 1.538 121.431 119.914 -0.034 0.000 2.617 224 V HA 0.365 4.485 4.120 -0.000 0.000 0.304 224 V C 1.759 177.814 176.094 -0.067 0.000 1.040 224 V CA 2.122 64.385 62.300 -0.061 0.000 1.149 224 V CB 0.509 32.319 31.823 -0.022 0.000 0.914 224 V HN 2.542 nan 8.190 nan 0.000 0.487 225 G N 3.856 112.597 108.800 -0.097 0.000 2.166 225 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 225 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 225 G C 1.024 175.869 174.900 -0.090 0.000 0.986 225 G CA 0.637 45.675 45.100 -0.103 0.000 0.683 225 G HN 1.436 nan 8.290 nan 0.000 0.527 226 A N -0.583 122.196 122.820 -0.070 0.000 1.978 226 A HA 0.261 4.581 4.320 -0.000 0.000 0.220 226 A C 1.747 179.280 177.584 -0.086 0.000 1.170 226 A CA 1.548 53.549 52.037 -0.060 0.000 0.636 226 A CB -0.118 18.856 19.000 -0.043 0.000 0.810 226 A HN 0.939 nan 8.150 nan 0.000 0.448 227 L N 1.332 122.490 121.223 -0.108 0.000 2.956 227 L HA 0.254 4.594 4.340 -0.000 0.000 0.232 227 L C 0.189 176.940 176.870 -0.198 0.000 1.291 227 L CA -0.128 54.607 54.840 -0.175 0.000 1.122 227 L CB -0.285 41.641 42.059 -0.222 0.000 1.461 227 L HN 0.452 nan 8.230 nan 0.000 0.470 228 T N -4.085 110.372 114.554 -0.161 0.000 2.812 228 T HA 0.804 5.154 4.350 -0.000 0.000 0.294 228 T C 0.531 175.214 174.700 -0.029 0.000 1.159 228 T CA 0.001 62.008 62.100 -0.156 0.000 1.008 228 T CB 2.415 71.104 68.868 -0.297 0.000 1.289 228 T HN 0.380 nan 8.240 nan 0.000 0.514 229 G N 2.141 110.977 108.800 0.060 0.000 2.583 229 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.292 229 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.292 229 G C 0.477 175.403 174.900 0.044 0.000 1.203 229 G CA 1.085 46.221 45.100 0.060 0.000 0.987 229 G HN 1.373 nan 8.290 nan 0.000 0.554 230 D N 0.556 120.977 120.400 0.034 0.000 2.378 230 D HA 0.032 4.672 4.640 -0.000 0.000 0.222 230 D C 1.626 177.949 176.300 0.038 0.000 0.980 230 D CA 1.449 55.472 54.000 0.038 0.000 0.907 230 D CB -0.090 40.732 40.800 0.036 0.000 0.899 230 D HN 0.622 nan 8.370 nan 0.000 0.527 231 K N -0.139 120.269 120.400 0.014 0.000 2.399 231 K HA 0.400 4.720 4.320 -0.000 0.000 0.204 231 K C 0.333 176.882 176.600 -0.086 0.000 1.023 231 K CA -0.281 56.003 56.287 -0.005 0.000 1.127 231 K CB 1.134 33.625 32.500 -0.015 0.000 0.856 231 K HN 0.112 nan 8.250 nan 0.000 0.514 232 A N 1.265 124.044 122.820 -0.069 0.000 2.425 232 A HA 0.227 4.547 4.320 -0.000 0.000 0.242 232 A C 0.276 177.704 177.584 -0.259 0.000 1.077 232 A CA -0.090 51.865 52.037 -0.137 0.000 0.781 232 A CB 0.144 19.148 19.000 0.006 0.000 1.020 232 A HN 0.204 nan 8.150 nan 0.000 0.494 233 M N 1.018 120.268 119.600 -0.584 0.000 2.202 233 M HA 0.370 4.850 4.480 -0.000 0.000 0.316 233 M C 0.670 176.760 176.300 -0.349 0.000 1.138 233 M CA 0.348 55.129 55.300 -0.865 0.000 1.151 233 M CB 1.029 32.425 32.600 -2.006 0.000 1.422 233 M HN 0.891 nan 8.290 nan 0.000 0.471 234 T N -0.888 113.679 114.554 0.022 0.000 2.906 234 T HA 0.937 5.287 4.350 -0.000 0.000 0.295 234 T C -0.947 173.887 174.700 0.222 0.000 1.075 234 T CA -0.846 61.346 62.100 0.154 0.000 1.005 234 T CB 2.071 71.019 68.868 0.134 0.000 1.136 234 T HN 0.894 nan 8.240 nan 0.000 0.498 235 A N 0.534 123.363 122.820 0.014 0.000 2.536 235 A HA 1.014 5.334 4.320 -0.000 0.000 0.293 235 A C -1.239 176.256 177.584 -0.147 0.000 1.119 235 A CA -0.663 51.300 52.037 -0.122 0.000 0.654 235 A CB 0.836 19.538 19.000 -0.498 0.000 1.291 235 A HN 1.898 nan 8.150 nan 0.000 0.439 236 A N -0.647 122.107 122.820 -0.111 0.000 2.469 236 A HA 0.705 5.025 4.320 -0.000 0.000 0.299 236 A C -0.570 177.017 177.584 0.004 0.000 1.098 236 A CA -0.488 51.528 52.037 -0.035 0.000 0.737 236 A CB 0.980 19.986 19.000 0.010 0.000 1.312 236 A HN 1.646 nan 8.150 nan 0.000 0.414 237 V N 1.380 121.324 119.914 0.051 0.000 2.617 237 V HA 0.374 4.494 4.120 -0.000 0.000 0.304 237 V C 1.600 177.726 176.094 0.053 0.000 1.040 237 V CA 2.290 64.639 62.300 0.083 0.000 1.149 237 V CB 0.288 32.157 31.823 0.077 0.000 0.914 237 V HN 2.180 nan 8.190 nan 0.000 0.487 238 G N 3.672 112.499 108.800 0.045 0.000 2.213 238 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.236 238 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.236 238 G C 0.204 175.116 174.900 0.020 0.000 0.991 238 G CA 0.261 45.371 45.100 0.017 0.000 0.629 238 G HN 0.740 nan 8.290 nan 0.000 0.517 239 E N 1.087 121.315 120.200 0.047 0.000 2.313 239 E HA 0.511 4.861 4.350 -0.000 0.000 0.276 239 E C 0.097 176.716 176.600 0.032 0.000 1.031 239 E CA -0.455 55.973 56.400 0.046 0.000 0.857 239 E CB 0.350 30.081 29.700 0.052 0.000 1.040 239 E HN 0.304 nan 8.360 nan 0.000 0.408 240 K N 2.896 123.277 120.400 -0.032 0.000 2.234 240 K HA 0.341 4.661 4.320 -0.000 0.000 0.277 240 K C -1.187 175.269 176.600 -0.240 0.000 1.038 240 K CA -0.623 55.538 56.287 -0.209 0.000 0.888 240 K CB 1.655 34.061 32.500 -0.157 0.000 1.091 240 K HN 0.208 nan 8.250 nan 0.000 0.467 241 V N 4.328 124.062 119.914 -0.300 0.000 2.540 241 V HA 0.328 4.448 4.120 -0.000 0.000 0.302 241 V C -0.838 175.098 176.094 -0.262 0.000 1.035 241 V CA -1.059 61.159 62.300 -0.137 0.000 0.873 241 V CB 1.692 33.619 31.823 0.174 0.000 0.992 241 V HN 0.560 nan 8.190 nan 0.000 0.428 242 L N 6.011 127.091 121.223 -0.239 0.000 2.282 242 L HA 0.619 4.959 4.340 -0.000 0.000 0.288 242 L C -0.712 176.138 176.870 -0.033 0.000 1.033 242 L CA 0.020 54.763 54.840 -0.162 0.000 0.807 242 L CB 1.140 42.932 42.059 -0.444 0.000 1.209 242 L HN 0.429 nan 8.230 nan 0.000 0.423 243 I N 6.781 127.408 120.570 0.096 0.000 2.354 243 I HA 0.298 4.468 4.170 -0.000 0.000 0.286 243 I C -0.275 175.962 176.117 0.199 0.000 1.007 243 I CA -0.535 60.847 61.300 0.136 0.000 1.167 243 I CB 1.363 39.421 38.000 0.098 0.000 1.320 243 I HN 0.219 nan 8.210 nan 0.000 0.458 244 V N 6.764 126.785 119.914 0.180 0.000 2.465 244 V HA 0.301 4.421 4.120 -0.000 0.000 0.279 244 V C -0.272 176.025 176.094 0.337 0.000 1.045 244 V CA -0.443 62.000 62.300 0.239 0.000 0.938 244 V CB 1.347 33.264 31.823 0.158 0.000 0.986 244 V HN 0.696 nan 8.190 nan 0.000 0.467 245 H N 2.602 121.818 119.070 0.243 0.000 2.667 245 H HA 0.667 5.223 4.556 0.000 0.000 0.353 245 H C -0.304 175.132 175.328 0.179 0.000 1.072 245 H CA -0.232 55.935 56.048 0.199 0.000 1.214 245 H CB 1.615 31.521 29.762 0.240 0.000 1.600 245 H HN 0.797 nan 8.280 nan 0.000 0.527 246 S N 4.509 120.425 115.700 0.360 0.000 2.599 246 S HA 0.467 4.937 4.470 -0.000 0.000 0.294 246 S C -1.168 173.547 174.600 0.192 0.000 1.094 246 S CA -0.951 57.402 58.200 0.254 0.000 0.931 246 S CB 2.495 65.823 63.200 0.213 0.000 1.093 246 S HN 0.618 nan 8.310 nan 0.000 0.488 247 Q N 0.517 120.375 119.800 0.098 0.000 2.406 247 Q HA 0.478 4.818 4.340 -0.000 0.000 0.244 247 Q C -0.056 175.942 176.000 -0.002 0.000 0.884 247 Q CA -0.311 55.515 55.803 0.038 0.000 0.813 247 Q CB 1.637 30.393 28.738 0.030 0.000 1.368 247 Q HN 0.984 nan 8.270 nan 0.000 0.439 248 A N 3.023 125.821 122.820 -0.038 0.000 2.208 248 A HA -0.007 4.313 4.320 -0.000 0.000 0.209 248 A C 1.149 178.686 177.584 -0.078 0.000 1.161 248 A CA 1.419 53.417 52.037 -0.065 0.000 0.782 248 A CB 0.134 19.065 19.000 -0.114 0.000 0.816 248 A HN 0.621 nan 8.150 nan 0.000 0.477 249 N N -1.710 116.960 118.700 -0.050 0.000 2.218 249 N HA 0.135 4.875 4.740 -0.000 0.000 0.224 249 N C 0.162 175.674 175.510 0.003 0.000 1.248 249 N CA -0.002 53.029 53.050 -0.033 0.000 0.875 249 N CB 0.531 39.004 38.487 -0.023 0.000 1.165 249 N HN 0.338 nan 8.380 nan 0.000 0.485 250 R N 0.153 120.653 120.500 0.000 0.000 2.698 250 R HA 0.277 4.617 4.340 -0.000 0.000 0.275 250 R C -1.450 174.827 176.300 -0.038 0.000 1.001 250 R CA -0.632 55.474 56.100 0.010 0.000 0.896 250 R CB 0.941 31.267 30.300 0.044 0.000 1.218 250 R HN 0.002 nan 8.270 nan 0.000 0.462 251 D N 1.112 121.485 120.400 -0.045 0.000 2.419 251 D HA 0.107 4.747 4.640 -0.000 0.000 0.236 251 D C -0.208 175.977 176.300 -0.192 0.000 1.165 251 D CA 0.820 54.709 54.000 -0.183 0.000 0.882 251 D CB 1.367 42.152 40.800 -0.025 0.000 1.201 251 D HN 0.437 nan 8.370 nan 0.000 0.443 252 T N -0.447 113.882 114.554 -0.375 0.000 2.864 252 T HA 0.577 4.927 4.350 -0.000 0.000 0.299 252 T C -1.478 173.025 174.700 -0.328 0.000 1.166 252 T CA -1.010 60.940 62.100 -0.250 0.000 1.007 252 T CB 1.010 69.772 68.868 -0.176 0.000 1.219 252 T HN 0.504 nan 8.240 nan 0.000 0.506 253 R N 2.179 122.559 120.500 -0.200 0.000 2.629 253 R HA 0.410 4.750 4.340 -0.000 0.000 0.275 253 R C -3.204 172.872 176.300 -0.374 0.000 1.719 253 R CA -1.833 54.175 56.100 -0.153 0.000 1.472 253 R CB 0.756 31.107 30.300 0.084 0.000 1.237 253 R HN 0.314 nan 8.270 nan 0.000 0.589 254 P HA -0.009 nan 4.420 nan 0.000 0.268 254 P C -0.937 175.590 177.300 -1.287 0.000 1.205 254 P CA 0.322 62.781 63.100 -1.069 0.000 0.771 254 P CB 0.446 31.438 31.700 -1.180 0.000 0.858 255 H N 2.684 121.159 119.070 -0.991 0.000 2.947 255 H HA 0.342 4.898 4.556 -0.000 0.000 0.354 255 H C -1.766 173.381 175.328 -0.301 0.000 1.085 255 H CA -0.802 54.876 56.048 -0.616 0.000 1.253 255 H CB 1.323 30.986 29.762 -0.165 0.000 1.757 255 H HN 0.208 nan 8.280 nan 0.000 0.523 256 L N 6.590 127.644 121.223 -0.280 0.000 2.259 256 L HA 0.317 4.657 4.340 -0.000 0.000 0.288 256 L C -0.852 176.068 176.870 0.083 0.000 1.051 256 L CA -0.417 54.485 54.840 0.103 0.000 0.824 256 L CB -0.164 41.901 42.059 0.010 0.000 1.206 256 L HN 0.421 nan 8.230 nan 0.000 0.429 257 I N 6.459 127.270 120.570 0.401 0.000 2.494 257 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 257 I C 1.399 177.668 176.117 0.253 0.000 1.106 257 I CA 0.962 62.498 61.300 0.393 0.000 1.369 257 I CB 0.258 38.455 38.000 0.329 0.000 1.410 257 I HN 0.833 nan 8.210 nan 0.000 0.523 258 G N 3.463 112.348 108.800 0.141 0.000 2.195 258 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.224 258 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.224 258 G C 0.379 175.374 174.900 0.158 0.000 0.990 258 G CA -0.253 44.871 45.100 0.041 0.000 0.639 258 G HN 1.067 nan 8.290 nan 0.000 0.514 259 G N -1.333 107.467 108.800 -0.000 0.000 3.247 259 G HA2 0.775 4.735 3.960 -0.000 0.000 0.226 259 G HA3 0.775 4.735 3.960 -0.000 0.000 0.226 259 G C -0.834 173.490 174.900 -0.960 0.000 1.220 259 G CA -0.066 44.823 45.100 -0.353 0.000 0.875 259 G HN 0.612 nan 8.290 nan 0.000 0.606 260 H N -2.513 116.057 119.070 -0.833 0.000 2.928 260 H HA 0.574 5.130 4.556 0.000 0.000 0.285 260 H C -0.149 174.888 175.328 -0.485 0.000 1.438 260 H CA -0.148 55.652 56.048 -0.413 0.000 1.176 260 H CB 1.618 31.285 29.762 -0.158 0.000 1.864 260 H HN 0.800 nan 8.280 nan 0.000 0.567 261 G N 0.147 108.887 108.800 -0.100 0.000 2.716 261 G HA2 0.174 4.134 3.960 -0.000 0.000 0.333 261 G HA3 0.174 4.134 3.960 -0.000 0.000 0.333 261 G C -0.297 174.469 174.900 -0.224 0.000 1.168 261 G CA -0.390 44.444 45.100 -0.443 0.000 1.064 261 G HN 0.550 nan 8.290 nan 0.000 0.479 262 D N 1.072 121.456 120.400 -0.027 0.000 2.117 262 D HA -0.057 4.583 4.640 -0.000 0.000 0.197 262 D C -0.145 175.755 176.300 -0.667 0.000 0.987 262 D CA 1.599 55.461 54.000 -0.230 0.000 0.829 262 D CB 0.126 40.884 40.800 -0.071 0.000 0.961 262 D HN 0.505 nan 8.370 nan 0.000 0.460 263 Y N -1.021 119.165 120.300 -0.189 0.000 2.386 263 Y HA 0.456 5.006 4.550 -0.000 0.000 0.334 263 Y C -0.536 175.033 175.900 -0.552 0.000 1.002 263 Y CA -0.918 56.914 58.100 -0.447 0.000 1.068 263 Y CB 2.331 40.414 38.460 -0.627 0.000 1.203 263 Y HN -0.427 nan 8.280 nan 0.000 0.443 264 V N 2.696 122.312 119.914 -0.497 0.000 2.482 264 V HA 0.223 4.343 4.120 -0.000 0.000 0.295 264 V C -1.056 174.846 176.094 -0.321 0.000 1.026 264 V CA -1.107 60.923 62.300 -0.450 0.000 0.856 264 V CB 1.599 33.047 31.823 -0.625 0.000 1.001 264 V HN 0.780 nan 8.190 nan 0.000 0.424 265 W N 4.097 125.396 121.300 -0.002 0.000 2.226 265 W HA 0.343 5.004 4.660 0.000 0.000 0.379 265 W C 1.102 177.618 176.519 -0.007 0.000 0.923 265 W CA -0.270 57.096 57.345 0.035 0.000 1.524 265 W CB 0.843 30.366 29.460 0.105 0.000 1.552 265 W HN 0.830 nan 8.180 nan 0.000 0.337 266 A N 1.782 124.682 122.820 0.133 0.000 1.972 266 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 266 A C 2.102 179.768 177.584 0.136 0.000 1.169 266 A CA 2.310 54.441 52.037 0.157 0.000 0.635 266 A CB -0.570 18.536 19.000 0.178 0.000 0.810 266 A HN 0.479 nan 8.150 nan 0.000 0.446 267 T N -4.526 110.092 114.554 0.107 0.000 3.113 267 T HA 0.360 4.710 4.350 -0.000 0.000 0.256 267 T C 1.474 176.143 174.700 -0.053 0.000 1.131 267 T CA 1.133 63.259 62.100 0.043 0.000 1.074 267 T CB -0.131 68.760 68.868 0.038 0.000 0.944 267 T HN 1.696 nan 8.240 nan 0.000 0.516 268 G N 1.441 110.220 108.800 -0.035 0.000 2.184 268 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.264 268 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.264 268 G C -0.077 174.473 174.900 -0.582 0.000 0.975 268 G CA 0.133 45.086 45.100 -0.246 0.000 0.642 268 G HN 0.605 nan 8.290 nan 0.000 0.536 269 K N 0.152 120.337 120.400 -0.359 0.000 2.293 269 K HA 0.548 4.868 4.320 -0.000 0.000 0.267 269 K C 0.801 177.298 176.600 -0.172 0.000 1.010 269 K CA -1.169 54.885 56.287 -0.389 0.000 0.875 269 K CB 0.596 32.989 32.500 -0.177 0.000 1.106 269 K HN 0.162 nan 8.250 nan 0.000 0.450 270 F N 0.643 120.519 119.950 -0.122 0.000 2.365 270 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 270 F C 1.421 177.276 175.800 0.091 0.000 1.090 270 F CA 0.372 58.284 58.000 -0.147 0.000 1.408 270 F CB 0.109 38.936 39.000 -0.288 0.000 1.060 270 F HN 0.427 nan 8.300 nan 0.000 0.534 271 N N -0.446 118.389 118.700 0.224 0.000 2.467 271 N HA -0.014 4.726 4.740 -0.000 0.000 0.184 271 N C 0.055 175.670 175.510 0.175 0.000 1.106 271 N CA 0.546 53.704 53.050 0.181 0.000 0.892 271 N CB -0.097 38.465 38.487 0.124 0.000 0.969 271 N HN -0.013 nan 8.380 nan 0.000 0.454 272 T N 3.029 117.708 114.554 0.208 0.000 2.738 272 T HA 0.303 4.653 4.350 -0.000 0.000 0.298 272 T C -2.504 172.344 174.700 0.246 0.000 0.962 272 T CA -1.347 60.860 62.100 0.179 0.000 0.972 272 T CB 1.761 70.714 68.868 0.142 0.000 0.928 272 T HN -0.053 nan 8.240 nan 0.000 0.474 273 P HA 0.075 nan 4.420 nan 0.000 0.263 273 P C -2.295 175.000 177.300 -0.009 0.000 1.175 273 P CA -0.881 62.281 63.100 0.105 0.000 0.761 273 P CB -0.184 31.549 31.700 0.054 0.000 0.794 274 P HA 0.139 nan 4.420 nan 0.000 0.277 274 P C -0.587 176.556 177.300 -0.261 0.000 1.240 274 P CA -0.071 62.730 63.100 -0.498 0.000 0.798 274 P CB 0.813 31.780 31.700 -1.221 0.000 0.979 275 D N 0.075 120.339 120.400 -0.226 0.000 2.344 275 D HA 0.281 4.921 4.640 -0.000 0.000 0.244 275 D C 0.171 176.338 176.300 -0.222 0.000 1.134 275 D CA 0.057 53.964 54.000 -0.155 0.000 0.930 275 D CB 1.022 41.764 40.800 -0.097 0.000 1.175 275 D HN 0.200 nan 8.370 nan 0.000 0.437 276 V N -2.528 117.268 119.914 -0.198 0.000 3.001 276 V HA 0.438 4.558 4.120 -0.000 0.000 0.314 276 V C -0.471 175.486 176.094 -0.228 0.000 1.099 276 V CA -0.974 61.152 62.300 -0.291 0.000 0.989 276 V CB 2.034 33.669 31.823 -0.314 0.000 1.040 276 V HN 0.509 nan 8.190 nan 0.000 0.434 277 D N 0.188 120.425 120.400 -0.270 0.000 2.772 277 D HA -0.142 4.498 4.640 -0.000 0.000 0.233 277 D C 0.212 176.466 176.300 -0.075 0.000 1.143 277 D CA 1.039 54.921 54.000 -0.196 0.000 0.700 277 D CB -0.696 39.987 40.800 -0.195 0.000 1.076 277 D HN 0.805 nan 8.370 nan 0.000 0.430 278 Q N 0.162 119.936 119.800 -0.043 0.000 2.332 278 Q HA 0.089 4.429 4.340 -0.000 0.000 0.263 278 Q C 1.779 177.933 176.000 0.258 0.000 0.979 278 Q CA 0.325 56.188 55.803 0.099 0.000 0.885 278 Q CB 0.917 29.704 28.738 0.080 0.000 1.218 278 Q HN 0.608 nan 8.270 nan 0.000 0.405 279 E N 0.914 121.263 120.200 0.249 0.000 2.099 279 E HA 0.039 4.389 4.350 -0.000 0.000 0.191 279 E C -0.312 176.382 176.600 0.156 0.000 0.962 279 E CA 0.538 57.052 56.400 0.189 0.000 0.826 279 E CB 0.405 30.214 29.700 0.181 0.000 0.788 279 E HN 0.363 nan 8.360 nan 0.000 0.461 280 T N 1.232 115.922 114.554 0.227 0.000 3.011 280 T HA 0.378 4.728 4.350 -0.000 0.000 0.303 280 T C -1.398 173.448 174.700 0.244 0.000 0.997 280 T CA -0.881 61.272 62.100 0.089 0.000 1.007 280 T CB 0.768 69.642 68.868 0.010 0.000 1.017 280 T HN 0.356 nan 8.240 nan 0.000 0.443 281 W N 2.294 123.627 121.300 0.055 0.000 2.630 281 W HA 0.879 5.539 4.660 -0.000 0.000 0.365 281 W C -1.152 175.455 176.519 0.146 0.000 1.270 281 W CA -1.424 55.971 57.345 0.082 0.000 1.291 281 W CB 0.615 30.108 29.460 0.057 0.000 1.440 281 W HN 0.507 nan 8.180 nan 0.000 0.652 282 F N 1.745 121.819 119.950 0.207 0.000 2.539 282 F HA 0.617 5.144 4.527 0.000 0.000 0.318 282 F C -1.235 174.622 175.800 0.095 0.000 1.135 282 F CA -1.658 56.384 58.000 0.070 0.000 0.915 282 F CB 1.078 40.109 39.000 0.052 0.000 1.176 282 F HN 0.247 nan 8.300 nan 0.000 0.440 283 I N 8.311 128.535 120.570 -0.577 0.000 2.410 283 I HA 0.357 4.527 4.170 -0.000 0.000 0.286 283 I C -2.347 173.375 176.117 -0.658 0.000 1.009 283 I CA -2.076 58.999 61.300 -0.374 0.000 1.111 283 I CB 2.040 39.929 38.000 -0.185 0.000 1.262 283 I HN 0.363 nan 8.210 nan 0.000 0.443 284 P HA 0.110 nan 4.420 nan 0.000 0.274 284 P C 0.171 177.395 177.300 -0.127 0.000 1.231 284 P CA -0.100 62.842 63.100 -0.263 0.000 0.790 284 P CB 0.821 32.542 31.700 0.034 0.000 0.951 285 G N 0.260 109.017 108.800 -0.072 0.000 2.321 285 G HA2 0.286 4.246 3.960 -0.000 0.000 0.237 285 G HA3 0.286 4.246 3.960 -0.000 0.000 0.237 285 G C 1.010 175.927 174.900 0.029 0.000 1.282 285 G CA 0.342 45.430 45.100 -0.020 0.000 0.886 285 G HN 0.898 nan 8.290 nan 0.000 0.528 286 G N -0.439 108.394 108.800 0.057 0.000 2.132 286 G HA2 0.278 4.238 3.960 -0.000 0.000 0.234 286 G HA3 0.278 4.238 3.960 -0.000 0.000 0.234 286 G C 0.324 175.367 174.900 0.238 0.000 0.989 286 G CA 0.761 45.970 45.100 0.182 0.000 0.676 286 G HN 2.125 nan 8.290 nan 0.000 0.522 287 A N -1.316 121.572 122.820 0.112 0.000 2.593 287 A HA 1.112 5.432 4.320 -0.000 0.000 0.290 287 A C -0.144 177.465 177.584 0.041 0.000 1.126 287 A CA 0.202 52.294 52.037 0.092 0.000 0.695 287 A CB 1.182 20.207 19.000 0.042 0.000 1.290 287 A HN 2.092 nan 8.150 nan 0.000 0.414 288 A N -0.567 122.255 122.820 0.004 0.000 2.380 288 A HA 0.928 5.248 4.320 -0.000 0.000 0.315 288 A C 0.121 177.705 177.584 -0.000 0.000 1.101 288 A CA -0.072 51.977 52.037 0.021 0.000 0.771 288 A CB 1.523 20.511 19.000 -0.022 0.000 1.287 288 A HN 2.198 nan 8.150 nan 0.000 0.436 289 G N -1.035 107.824 108.800 0.099 0.000 2.658 289 G HA2 0.833 4.793 3.960 -0.000 0.000 0.292 289 G HA3 0.833 4.793 3.960 -0.000 0.000 0.292 289 G C -0.884 174.147 174.900 0.218 0.000 1.320 289 G CA -0.087 45.098 45.100 0.140 0.000 0.933 289 G HN 1.805 nan 8.290 nan 0.000 0.476 290 A N -1.020 121.968 122.820 0.279 0.000 2.455 290 A HA 0.928 5.248 4.320 -0.000 0.000 0.300 290 A C -0.465 177.340 177.584 0.369 0.000 1.040 290 A CA 0.000 52.246 52.037 0.349 0.000 0.697 290 A CB 1.616 20.828 19.000 0.353 0.000 1.265 290 A HN 2.153 nan 8.150 nan 0.000 0.407 291 A N 1.047 124.021 122.820 0.257 0.000 2.386 291 A HA 0.804 5.124 4.320 -0.000 0.000 0.311 291 A C -1.381 176.351 177.584 0.247 0.000 1.068 291 A CA -0.404 51.648 52.037 0.026 0.000 0.743 291 A CB 0.894 19.674 19.000 -0.368 0.000 1.258 291 A HN 1.483 nan 8.150 nan 0.000 0.429 292 F N 2.290 122.307 119.950 0.112 0.000 2.467 292 F HA 0.681 5.208 4.527 0.000 0.000 0.336 292 F C -1.257 174.650 175.800 0.178 0.000 1.123 292 F CA -0.610 57.516 58.000 0.209 0.000 0.964 292 F CB 1.365 40.567 39.000 0.338 0.000 1.136 292 F HN 0.598 nan 8.300 nan 0.000 0.447 293 Y N 3.533 123.759 120.300 -0.123 0.000 2.504 293 Y HA 0.482 5.031 4.550 -0.000 0.000 0.344 293 Y C -1.061 174.669 175.900 -0.283 0.000 1.023 293 Y CA -0.989 57.000 58.100 -0.185 0.000 1.020 293 Y CB 2.054 40.275 38.460 -0.399 0.000 1.282 293 Y HN 0.514 nan 8.280 nan 0.000 0.454 294 T N 7.102 121.195 114.554 -0.769 0.000 2.753 294 T HA 0.372 4.722 4.350 -0.000 0.000 0.297 294 T C -0.629 173.468 174.700 -1.005 0.000 0.981 294 T CA -0.247 61.502 62.100 -0.584 0.000 0.956 294 T CB -0.382 68.340 68.868 -0.243 0.000 0.936 294 T HN 0.363 nan 8.240 nan 0.000 0.463 295 F N 2.394 121.990 119.950 -0.591 0.000 2.563 295 F HA 0.124 4.651 4.527 0.000 0.000 0.363 295 F C 1.853 177.516 175.800 -0.228 0.000 1.123 295 F CA 0.309 58.072 58.000 -0.395 0.000 1.307 295 F CB 0.758 39.640 39.000 -0.197 0.000 1.115 295 F HN 0.543 nan 8.300 nan 0.000 0.592 296 Q N 0.926 120.766 119.800 0.067 0.000 2.179 296 Q HA 0.160 4.500 4.340 -0.000 0.000 0.244 296 Q C -0.375 175.659 176.000 0.056 0.000 0.808 296 Q CA 0.139 55.960 55.803 0.030 0.000 0.955 296 Q CB 1.392 30.114 28.738 -0.026 0.000 1.141 296 Q HN 0.595 nan 8.270 nan 0.000 0.485 297 Q N 1.107 121.033 119.800 0.210 0.000 2.372 297 Q HA 0.457 4.797 4.340 -0.000 0.000 0.273 297 Q C -2.555 173.685 176.000 0.401 0.000 1.078 297 Q CA -1.749 54.144 55.803 0.149 0.000 0.806 297 Q CB 2.951 31.696 28.738 0.012 0.000 1.332 297 Q HN -0.008 nan 8.270 nan 0.000 0.435 298 P HA 0.578 nan 4.420 nan 0.000 0.279 298 P C -0.060 177.492 177.300 0.421 0.000 1.276 298 P CA 0.166 63.486 63.100 0.367 0.000 0.801 298 P CB 1.290 33.164 31.700 0.289 0.000 1.127 299 G N -0.501 108.492 108.800 0.322 0.000 2.384 299 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.668 299 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.668 299 G C -1.520 173.539 174.900 0.265 0.000 1.280 299 G CA -0.398 44.839 45.100 0.230 0.000 0.992 299 G HN 0.666 nan 8.290 nan 0.000 0.512 300 I N 0.399 121.055 120.570 0.143 0.000 2.365 300 I HA 0.756 4.926 4.170 -0.000 0.000 0.291 300 I C -0.713 175.497 176.117 0.155 0.000 1.004 300 I CA -0.956 60.444 61.300 0.167 0.000 1.311 300 I CB 0.430 38.441 38.000 0.018 0.000 1.401 300 I HN 0.517 nan 8.210 nan 0.000 0.491 301 Y N 5.639 126.065 120.300 0.210 0.000 2.509 301 Y HA 0.800 5.350 4.550 -0.000 0.000 0.341 301 Y C 0.221 176.311 175.900 0.316 0.000 1.038 301 Y CA -0.810 57.458 58.100 0.280 0.000 1.089 301 Y CB 1.811 40.507 38.460 0.393 0.000 1.241 301 Y HN 0.679 nan 8.280 nan 0.000 0.468 302 A N 1.580 124.692 122.820 0.486 0.000 2.337 302 A HA 0.687 5.007 4.320 -0.000 0.000 0.331 302 A C -2.226 175.698 177.584 0.566 0.000 1.137 302 A CA -0.631 51.725 52.037 0.532 0.000 0.807 302 A CB 0.813 20.084 19.000 0.453 0.000 1.250 302 A HN 0.684 nan 8.150 nan 0.000 0.468 303 Y N 1.768 122.306 120.300 0.396 0.000 2.338 303 Y HA 0.542 5.092 4.550 -0.000 0.000 0.333 303 Y C -0.555 175.517 175.900 0.286 0.000 0.968 303 Y CA -0.721 57.568 58.100 0.316 0.000 1.123 303 Y CB 1.739 40.405 38.460 0.343 0.000 1.165 303 Y HN 0.983 nan 8.280 nan 0.000 0.452 304 V N 2.953 122.740 119.914 -0.212 0.000 3.160 304 V HA 0.602 4.722 4.120 -0.000 0.000 0.310 304 V C -1.230 174.738 176.094 -0.210 0.000 1.181 304 V CA -1.139 61.080 62.300 -0.136 0.000 1.047 304 V CB 2.007 33.657 31.823 -0.290 0.000 1.068 304 V HN 0.838 nan 8.190 nan 0.000 0.441 305 N N 1.159 119.794 118.700 -0.109 0.000 2.422 305 N HA 0.176 4.916 4.740 -0.000 0.000 0.264 305 N C 0.294 175.709 175.510 -0.158 0.000 1.063 305 N CA 0.006 52.983 53.050 -0.121 0.000 0.959 305 N CB 0.494 38.928 38.487 -0.088 0.000 1.087 305 N HN 0.958 nan 8.380 nan 0.000 0.483 306 H N 3.083 122.041 119.070 -0.186 0.000 2.612 306 H HA 0.024 4.581 4.556 0.000 0.000 0.285 306 H C -0.364 174.906 175.328 -0.098 0.000 1.066 306 H CA 0.115 56.070 56.048 -0.155 0.000 1.180 306 H CB -0.138 29.521 29.762 -0.172 0.000 1.312 306 H HN 0.533 nan 8.280 nan 0.000 0.606 307 N N 1.359 120.050 118.700 -0.015 0.000 2.437 307 N HA -0.003 4.737 4.740 -0.000 0.000 0.243 307 N C 1.066 176.519 175.510 -0.094 0.000 1.041 307 N CA -0.235 52.812 53.050 -0.006 0.000 0.940 307 N CB 0.524 39.004 38.487 -0.011 0.000 1.133 307 N HN 0.304 nan 8.380 nan 0.000 0.506 308 L N 3.060 124.224 121.223 -0.098 0.000 2.265 308 L HA -0.160 4.180 4.340 -0.000 0.000 0.215 308 L C 1.516 178.385 176.870 -0.001 0.000 1.117 308 L CA 0.641 55.432 54.840 -0.082 0.000 0.782 308 L CB -0.176 41.873 42.059 -0.017 0.000 0.914 308 L HN 0.506 nan 8.230 nan 0.000 0.441 309 I N -0.139 120.420 120.570 -0.018 0.000 2.252 309 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 309 I C 2.471 178.546 176.117 -0.070 0.000 1.102 309 I CA 1.332 62.623 61.300 -0.016 0.000 1.385 309 I CB -0.594 37.395 38.000 -0.018 0.000 1.064 309 I HN 0.211 nan 8.210 nan 0.000 0.414 310 E N 0.575 120.710 120.200 -0.108 0.000 2.106 310 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 310 E C 2.347 178.789 176.600 -0.262 0.000 0.984 310 E CA 1.237 57.540 56.400 -0.162 0.000 0.806 310 E CB -0.266 29.347 29.700 -0.144 0.000 0.750 310 E HN 0.507 nan 8.360 nan 0.000 0.458 311 A N 0.704 123.318 122.820 -0.343 0.000 1.855 311 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 311 A C 1.795 178.987 177.584 -0.653 0.000 1.191 311 A CA 1.245 52.911 52.037 -0.618 0.000 0.613 311 A CB -0.596 17.858 19.000 -0.910 0.000 0.829 311 A HN 0.210 nan 8.150 nan 0.000 0.442 312 F N -1.148 118.724 119.950 -0.129 0.000 2.714 312 F HA 0.141 4.667 4.527 -0.000 0.000 0.294 312 F C 2.324 178.071 175.800 -0.088 0.000 1.120 312 F CA 0.421 58.363 58.000 -0.097 0.000 1.398 312 F CB 0.401 39.351 39.000 -0.082 0.000 1.120 312 F HN 0.114 nan 8.300 nan 0.000 0.589 313 E N -0.211 120.013 120.200 0.039 0.000 2.206 313 E HA 0.095 4.445 4.350 -0.000 0.000 0.195 313 E C 1.875 178.428 176.600 -0.077 0.000 0.935 313 E CA 0.606 57.001 56.400 -0.009 0.000 0.875 313 E CB -0.048 29.641 29.700 -0.017 0.000 0.841 313 E HN 0.243 nan 8.360 nan 0.000 0.477 314 L N -0.636 120.513 121.223 -0.123 0.000 2.529 314 L HA 0.265 4.605 4.340 -0.000 0.000 0.223 314 L C 1.456 178.218 176.870 -0.180 0.000 1.113 314 L CA 1.137 55.875 54.840 -0.169 0.000 0.861 314 L CB 0.081 42.041 42.059 -0.165 0.000 1.012 314 L HN 0.308 nan 8.230 nan 0.000 0.461 315 G N -1.379 107.292 108.800 -0.214 0.000 2.205 315 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.180 315 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.180 315 G C 0.620 175.240 174.900 -0.467 0.000 1.004 315 G CA -0.100 44.849 45.100 -0.252 0.000 0.670 315 G HN 0.461 nan 8.290 nan 0.000 0.496 316 A N 0.263 122.722 122.820 -0.601 0.000 3.091 316 A HA 0.848 5.168 4.320 -0.000 0.000 0.264 316 A C 0.682 177.718 177.584 -0.914 0.000 1.673 316 A CA 1.182 52.577 52.037 -1.071 0.000 1.362 316 A CB -0.673 17.852 19.000 -0.792 0.000 1.137 316 A HN 2.048 nan 8.150 nan 0.000 0.617 317 A N 0.438 122.874 122.820 -0.640 0.000 2.459 317 A HA 0.825 5.145 4.320 -0.000 0.000 0.296 317 A C -0.236 177.405 177.584 0.095 0.000 1.039 317 A CA 0.182 52.123 52.037 -0.160 0.000 0.698 317 A CB 1.085 19.892 19.000 -0.322 0.000 1.261 317 A HN 1.722 nan 8.150 nan 0.000 0.405 318 A N 1.578 124.604 122.820 0.343 0.000 2.435 318 A HA 0.928 5.248 4.320 -0.000 0.000 0.296 318 A C -0.666 177.065 177.584 0.245 0.000 1.147 318 A CA -0.549 51.590 52.037 0.169 0.000 0.775 318 A CB 0.993 20.096 19.000 0.172 0.000 1.340 318 A HN 0.975 nan 8.150 nan 0.000 0.427 319 H N -1.414 117.698 119.070 0.070 0.000 2.747 319 H HA 0.608 5.164 4.556 -0.000 0.000 0.371 319 H C -1.822 173.489 175.328 -0.028 0.000 1.161 319 H CA -0.451 55.678 56.048 0.136 0.000 1.167 319 H CB 2.077 31.906 29.762 0.111 0.000 1.732 319 H HN 0.503 nan 8.280 nan 0.000 0.544 320 F N 1.246 121.347 119.950 0.252 0.000 2.507 320 F HA 0.350 4.878 4.527 0.000 0.000 0.325 320 F C -0.282 175.595 175.800 0.128 0.000 1.116 320 F CA -0.792 57.263 58.000 0.092 0.000 0.930 320 F CB 1.732 40.749 39.000 0.029 0.000 1.146 320 F HN 0.207 nan 8.300 nan 0.000 0.447 321 K N 3.184 123.711 120.400 0.211 0.000 2.213 321 K HA 0.678 4.998 4.320 -0.000 0.000 0.270 321 K C -1.339 175.329 176.600 0.114 0.000 1.002 321 K CA -0.685 55.703 56.287 0.169 0.000 0.868 321 K CB 2.047 34.612 32.500 0.110 0.000 1.093 321 K HN 0.299 nan 8.250 nan 0.000 0.454 322 V N 2.756 122.748 119.914 0.129 0.000 2.444 322 V HA 0.245 4.365 4.120 -0.000 0.000 0.294 322 V C 0.178 176.327 176.094 0.091 0.000 1.022 322 V CA -0.937 61.377 62.300 0.023 0.000 0.850 322 V CB 1.608 33.405 31.823 -0.044 0.000 0.992 322 V HN 0.931 nan 8.190 nan 0.000 0.426 323 T N 1.346 115.932 114.554 0.054 0.000 2.874 323 T HA 0.875 5.225 4.350 -0.000 0.000 0.281 323 T C 0.352 175.104 174.700 0.087 0.000 0.994 323 T CA 0.207 62.352 62.100 0.075 0.000 1.015 323 T CB 1.702 70.604 68.868 0.055 0.000 1.028 323 T HN 1.820 nan 8.240 nan 0.000 0.523 324 G N 0.281 109.140 108.800 0.097 0.000 2.343 324 G HA2 0.260 4.220 3.960 -0.000 0.000 0.465 324 G HA3 0.260 4.220 3.960 -0.000 0.000 0.465 324 G C -1.404 173.574 174.900 0.131 0.000 1.282 324 G CA -0.764 44.396 45.100 0.100 0.000 0.996 324 G HN 0.937 nan 8.290 nan 0.000 0.521 325 E N -0.089 120.183 120.200 0.120 0.000 2.249 325 E HA 0.473 4.823 4.350 -0.000 0.000 0.280 325 E C 0.173 176.884 176.600 0.185 0.000 1.016 325 E CA -0.841 55.647 56.400 0.147 0.000 0.830 325 E CB 0.664 30.425 29.700 0.102 0.000 1.081 325 E HN 0.598 nan 8.360 nan 0.000 0.395 326 W N 5.206 126.541 121.300 0.058 0.000 2.181 326 W HA 0.124 4.784 4.660 -0.000 0.000 0.335 326 W C -0.442 176.111 176.519 0.057 0.000 1.310 326 W CA -0.137 57.245 57.345 0.062 0.000 1.226 326 W CB 0.772 30.261 29.460 0.049 0.000 1.155 326 W HN 0.445 nan 8.180 nan 0.000 0.565 327 N N 4.351 122.596 118.700 -0.759 0.000 2.558 327 N HA 0.032 4.772 4.740 -0.000 0.000 0.242 327 N C 0.210 175.412 175.510 -0.513 0.000 0.979 327 N CA -0.071 52.700 53.050 -0.463 0.000 0.931 327 N CB 0.635 38.900 38.487 -0.369 0.000 1.122 327 N HN 0.389 nan 8.380 nan 0.000 0.508 328 D N 1.430 121.775 120.400 -0.092 0.000 2.347 328 D HA -0.121 4.519 4.640 -0.000 0.000 0.215 328 D C 0.752 177.075 176.300 0.039 0.000 0.976 328 D CA 0.544 54.608 54.000 0.107 0.000 0.884 328 D CB 0.520 41.446 40.800 0.210 0.000 0.915 328 D HN 0.609 nan 8.370 nan 0.000 0.526 329 D N 0.768 121.155 120.400 -0.023 0.000 2.103 329 D HA -0.065 4.575 4.640 -0.000 0.000 0.199 329 D C 2.296 178.579 176.300 -0.030 0.000 0.978 329 D CA 0.551 54.543 54.000 -0.014 0.000 0.829 329 D CB -0.052 40.734 40.800 -0.024 0.000 0.981 329 D HN 0.144 nan 8.370 nan 0.000 0.464 330 L N -0.984 120.185 121.223 -0.091 0.000 2.056 330 L HA 0.045 4.385 4.340 -0.000 0.000 0.207 330 L C 1.302 178.148 176.870 -0.039 0.000 1.078 330 L CA 0.562 55.351 54.840 -0.085 0.000 0.749 330 L CB -0.071 41.897 42.059 -0.152 0.000 0.901 330 L HN 0.173 nan 8.230 nan 0.000 0.433 331 M N -1.407 118.169 119.600 -0.040 0.000 2.365 331 M HA 0.316 4.796 4.480 -0.000 0.000 0.288 331 M C -1.508 175.009 176.300 0.362 0.000 1.152 331 M CA -0.149 55.240 55.300 0.148 0.000 0.948 331 M CB 2.462 35.191 32.600 0.216 0.000 1.729 331 M HN -0.243 nan 8.290 nan 0.000 0.487 332 T N 1.412 116.143 114.554 0.295 0.000 2.982 332 T HA 0.364 4.714 4.350 -0.000 0.000 0.321 332 T C -1.582 173.213 174.700 0.158 0.000 1.229 332 T CA -0.370 61.904 62.100 0.290 0.000 1.044 332 T CB 1.824 70.823 68.868 0.217 0.000 1.184 332 T HN 0.670 nan 8.240 nan 0.000 0.477 333 S N 3.403 119.160 115.700 0.096 0.000 2.485 333 S HA 0.294 4.764 4.470 -0.000 0.000 0.312 333 S C 1.488 176.109 174.600 0.035 0.000 1.102 333 S CA -0.641 57.582 58.200 0.039 0.000 1.066 333 S CB -0.180 63.010 63.200 -0.017 0.000 1.102 333 S HN 0.547 nan 8.310 nan 0.000 0.519 334 V N 5.014 124.953 119.914 0.041 0.000 2.343 334 V HA 0.025 4.145 4.120 -0.000 0.000 0.247 334 V C 0.737 176.842 176.094 0.019 0.000 1.051 334 V CA 1.214 63.534 62.300 0.033 0.000 1.036 334 V CB -0.448 31.395 31.823 0.033 0.000 0.654 334 V HN 0.735 nan 8.190 nan 0.000 0.451 335 L N 0.096 121.327 121.223 0.013 0.000 2.446 335 L HA 0.764 5.104 4.340 -0.000 0.000 0.268 335 L C -0.067 176.801 176.870 -0.003 0.000 0.975 335 L CA -0.508 54.335 54.840 0.004 0.000 0.848 335 L CB 0.987 43.049 42.059 0.005 0.000 1.225 335 L HN 0.044 nan 8.230 nan 0.000 0.410 336 A N 5.686 128.499 122.820 -0.012 0.000 2.425 336 A HA 0.606 4.926 4.320 -0.000 0.000 0.242 336 A C -2.230 175.343 177.584 -0.018 0.000 1.077 336 A CA -0.956 51.068 52.037 -0.021 0.000 0.781 336 A CB -0.721 18.261 19.000 -0.030 0.000 1.020 336 A HN 0.676 nan 8.150 nan 0.000 0.494 337 P HA 0.072 nan 4.420 nan 0.000 0.259 337 P C -0.338 176.952 177.300 -0.016 0.000 1.163 337 P CA 1.074 64.163 63.100 -0.018 0.000 0.760 337 P CB 0.271 31.957 31.700 -0.023 0.000 0.762 338 S N 1.334 117.027 115.700 -0.012 0.000 2.587 338 S HA 0.689 5.159 4.470 -0.000 0.000 0.269 338 S C 0.132 174.726 174.600 -0.009 0.000 1.154 338 S CA -0.689 57.504 58.200 -0.011 0.000 0.824 338 S CB 0.988 64.182 63.200 -0.010 0.000 1.118 338 S HN 0.493 nan 8.310 nan 0.000 0.462 339 G N 0.000 108.795 108.800 -0.008 0.000 5.446 339 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 339 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925