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 1as8_1_A DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE 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 0.000 177.606 177.584 0.037 0.000 1.274 4 A CA 0.000 52.070 52.037 0.055 0.000 0.836 4 A CB 0.000 19.022 19.000 0.037 0.000 0.831 5 T N -0.302 114.264 114.554 0.020 0.000 2.816 5 T HA 0.185 nan 4.350 nan 0.000 0.282 5 T C 0.759 175.456 174.700 -0.006 0.000 0.993 5 T CA -1.416 60.689 62.100 0.007 0.000 0.994 5 T CB 1.650 70.520 68.868 0.003 0.000 1.025 5 T HN -0.586 7.857 8.240 0.018 -0.192 0.529 6 A N 1.228 124.041 122.820 -0.012 0.000 1.883 6 A HA -0.242 nan 4.320 nan 0.000 0.217 6 A C 1.950 179.512 177.584 -0.037 0.000 1.186 6 A CA 3.120 55.142 52.037 -0.026 0.000 0.624 6 A CB -0.552 18.436 19.000 -0.020 0.000 0.822 6 A HN 0.523 8.669 8.150 -0.006 0.000 0.444 7 A N -1.973 120.830 122.820 -0.028 0.000 1.902 7 A HA -0.303 nan 4.320 nan 0.000 0.217 7 A C 2.486 180.047 177.584 -0.039 0.000 1.181 7 A CA 2.816 54.835 52.037 -0.031 0.000 0.623 7 A CB -0.794 18.193 19.000 -0.022 0.000 0.818 7 A HN 0.189 8.327 8.150 -0.020 0.000 0.443 8 E N -1.093 119.088 120.200 -0.031 0.000 2.058 8 E HA -0.408 nan 4.350 nan 0.000 0.194 8 E C 2.603 179.166 176.600 -0.062 0.000 0.997 8 E CA 2.691 59.074 56.400 -0.030 0.000 0.801 8 E CB -0.065 29.631 29.700 -0.005 0.000 0.746 8 E HN -0.782 7.564 8.360 -0.022 0.000 0.450 9 I N -1.437 119.076 120.570 -0.094 0.000 2.252 9 I HA -0.427 nan 4.170 nan 0.000 0.245 9 I C 2.013 178.003 176.117 -0.211 0.000 1.102 9 I CA 3.259 64.430 61.300 -0.215 0.000 1.385 9 I CB -0.249 37.601 38.000 -0.251 0.000 1.064 9 I HN -0.490 7.680 8.210 -0.067 0.000 0.414 10 A N -0.424 122.314 122.820 -0.135 0.000 1.969 10 A HA -0.252 nan 4.320 nan 0.000 0.218 10 A C 1.259 178.786 177.584 -0.095 0.000 1.169 10 A CA 2.673 54.643 52.037 -0.111 0.000 0.635 10 A CB -0.661 18.293 19.000 -0.077 0.000 0.810 10 A HN -0.230 7.856 8.150 -0.107 0.000 0.445 11 A N -3.367 119.405 122.820 -0.080 0.000 2.168 11 A HA -0.115 nan 4.320 nan 0.000 0.215 11 A C 0.354 177.900 177.584 -0.064 0.000 1.152 11 A CA 0.211 52.212 52.037 -0.061 0.000 0.716 11 A CB 0.121 19.094 19.000 -0.044 0.000 0.794 11 A HN -0.513 7.571 8.150 -0.078 0.019 0.465 12 L N 0.302 121.472 121.223 -0.087 0.000 2.485 12 L HA 0.054 nan 4.340 nan 0.000 0.275 12 L C -1.813 175.015 176.870 -0.070 0.000 1.207 12 L CA -1.698 53.096 54.840 -0.076 0.000 0.855 12 L CB -0.413 41.582 42.059 -0.106 0.000 1.114 12 L HN -0.743 7.255 8.230 -0.115 0.163 0.485 13 P HA 0.072 nan 4.420 nan 0.000 0.271 13 P C -1.475 175.789 177.300 -0.060 0.000 1.216 13 P CA -0.061 63.009 63.100 -0.050 0.000 0.776 13 P CB 0.543 32.220 31.700 -0.038 0.000 0.881 14 R N 0.681 121.140 120.500 -0.068 0.000 2.474 14 R HA 0.622 nan 4.340 nan 0.000 0.295 14 R C -0.940 175.308 176.300 -0.087 0.000 0.980 14 R CA -0.940 55.111 56.100 -0.082 0.000 0.934 14 R CB 1.409 31.660 30.300 -0.082 0.000 1.101 14 R HN 0.177 8.410 8.270 -0.063 0.000 0.469 15 Q N 4.794 124.525 119.800 -0.115 0.000 2.263 15 Q HA 0.235 nan 4.340 nan 0.000 0.266 15 Q C -1.760 174.112 176.000 -0.213 0.000 1.002 15 Q CA -0.618 55.105 55.803 -0.134 0.000 0.790 15 Q CB 3.656 32.328 28.738 -0.110 0.000 1.272 15 Q HN 0.686 8.879 8.270 -0.127 0.000 0.435 16 K N 5.433 125.716 120.400 -0.195 0.000 2.205 16 K HA 0.493 nan 4.320 nan 0.000 0.279 16 K C -0.766 175.659 176.600 -0.292 0.000 1.027 16 K CA -0.110 56.027 56.287 -0.249 0.000 0.932 16 K CB 0.902 33.309 32.500 -0.154 0.000 1.032 16 K HN 0.282 8.446 8.250 -0.144 0.000 0.466 17 V N 4.551 124.191 119.914 -0.457 0.000 2.487 17 V HA 0.178 nan 4.120 nan 0.000 0.298 17 V C -0.962 174.996 176.094 -0.226 0.000 1.028 17 V CA -1.065 60.982 62.300 -0.423 0.000 0.860 17 V CB 1.936 33.299 31.823 -0.767 0.000 0.991 17 V HN 0.287 8.132 8.190 -0.576 0.000 0.427 18 E N 5.908 126.050 120.200 -0.097 0.000 2.194 18 E HA 0.106 nan 4.350 nan 0.000 0.284 18 E C -0.739 175.909 176.600 0.079 0.000 1.035 18 E CA -0.736 55.669 56.400 0.008 0.000 0.836 18 E CB 0.696 30.409 29.700 0.022 0.000 1.070 18 E HN 0.160 8.464 8.360 -0.094 0.000 0.401 19 L N 1.346 122.654 121.223 0.140 0.000 2.456 19 L HA 0.196 nan 4.340 nan 0.000 0.257 19 L C -0.505 176.484 176.870 0.198 0.000 1.162 19 L CA -0.291 54.678 54.840 0.215 0.000 0.808 19 L CB 1.020 43.209 42.059 0.217 0.000 1.136 19 L HN 0.220 8.528 8.230 0.130 0.000 0.466 20 V N -3.494 116.564 119.914 0.239 0.000 2.962 20 V HA 0.323 nan 4.120 nan 0.000 0.313 20 V C -1.041 175.193 176.094 0.232 0.000 1.099 20 V CA -2.944 59.483 62.300 0.211 0.000 0.971 20 V CB 2.839 34.792 31.823 0.217 0.000 1.028 20 V HN 0.141 8.505 8.190 0.290 0.000 0.430 21 D N 2.273 122.803 120.400 0.217 0.000 2.424 21 D HA 0.292 nan 4.640 nan 0.000 0.244 21 D C -1.043 175.414 176.300 0.261 0.000 1.134 21 D CA -1.848 52.281 54.000 0.216 0.000 0.881 21 D CB -0.148 40.759 40.800 0.178 0.000 1.191 21 D HN 0.115 8.598 8.370 0.188 0.000 0.445 22 P HA 0.086 nan 4.420 nan 0.000 0.271 22 P C -1.675 175.637 177.300 0.019 0.000 1.233 22 P CA -1.181 61.995 63.100 0.127 0.000 0.789 22 P CB -0.659 31.074 31.700 0.055 0.000 0.951 23 P HA 0.056 nan 4.420 nan 0.000 0.242 23 P C -1.026 176.188 177.300 -0.143 0.000 1.197 23 P CA 0.558 63.517 63.100 -0.235 0.000 0.765 23 P CB 0.514 31.962 31.700 -0.420 0.000 0.936 24 F N 0.226 120.275 119.950 0.166 0.000 2.444 24 F HA -0.049 nan 4.527 nan 0.000 0.331 24 F C -0.819 175.052 175.800 0.119 0.000 1.167 24 F CA 1.496 59.573 58.000 0.127 0.000 1.262 24 F CB 0.599 39.660 39.000 0.102 0.000 1.196 24 F HN -0.803 7.435 8.300 0.026 0.078 0.583 25 V N 0.499 120.564 119.914 0.251 0.000 2.604 25 V HA 0.288 nan 4.120 nan 0.000 0.305 25 V C -0.566 175.632 176.094 0.174 0.000 1.043 25 V CA -2.231 60.156 62.300 0.145 0.000 0.888 25 V CB 1.386 33.237 31.823 0.047 0.000 0.995 25 V HN 0.192 8.539 8.190 0.261 0.000 0.429 26 H N 2.466 121.674 119.070 0.231 0.000 2.913 26 H HA 0.011 nan 4.556 nan 0.000 0.365 26 H C -0.197 175.307 175.328 0.293 0.000 1.155 26 H CA -0.366 55.820 56.048 0.230 0.000 1.417 26 H CB 0.792 30.694 29.762 0.233 0.000 1.386 26 H HN 0.427 8.800 8.280 0.155 0.000 0.614 27 A N 4.378 127.426 122.820 0.379 0.000 2.511 27 A HA -0.206 nan 4.320 nan 0.000 0.242 27 A C -1.482 176.324 177.584 0.370 0.000 1.069 27 A CA 1.074 53.250 52.037 0.233 0.000 0.763 27 A CB 0.174 19.261 19.000 0.145 0.000 1.001 27 A HN 0.416 8.784 8.150 0.363 0.000 0.498 28 H N -1.119 118.042 119.070 0.151 0.000 2.967 28 H HA 0.144 nan 4.556 nan 0.000 0.318 28 H C -2.538 172.862 175.328 0.119 0.000 1.375 28 H CA -1.823 54.325 56.048 0.167 0.000 1.132 28 H CB 1.434 31.275 29.762 0.132 0.000 1.848 28 H HN -0.372 7.762 8.280 -0.243 0.000 0.524 29 S N -1.489 114.344 115.700 0.223 0.000 2.472 29 S HA 0.329 nan 4.470 nan 0.000 0.303 29 S C 0.529 175.301 174.600 0.288 0.000 1.099 29 S CA -1.317 56.950 58.200 0.111 0.000 1.077 29 S CB 2.729 65.961 63.200 0.053 0.000 1.031 29 S HN 0.048 8.596 8.310 0.397 0.000 0.487 30 Q N 2.859 122.719 119.800 0.100 0.000 2.016 30 Q HA -0.280 nan 4.340 nan 0.000 0.200 30 Q C -0.510 175.624 176.000 0.224 0.000 0.978 30 Q CA 2.728 58.588 55.803 0.095 0.000 0.833 30 Q CB 0.307 28.913 28.738 -0.219 0.000 0.895 30 Q HN 0.452 8.690 8.270 -0.053 0.000 0.427 31 V N -0.910 119.041 119.914 0.062 0.000 2.530 31 V HA 0.147 nan 4.120 nan 0.000 0.282 31 V C -0.535 175.477 176.094 -0.137 0.000 1.048 31 V CA -1.436 60.867 62.300 0.005 0.000 0.997 31 V CB 0.135 31.935 31.823 -0.039 0.000 0.987 31 V HN -0.555 7.629 8.190 -0.010 0.000 0.477 32 A N 7.806 130.388 122.820 -0.397 0.000 2.565 32 A HA -0.026 nan 4.320 nan 0.000 0.237 32 A C -0.624 176.778 177.584 -0.303 0.000 1.053 32 A CA 0.888 52.490 52.037 -0.725 0.000 0.755 32 A CB 0.288 18.945 19.000 -0.572 0.000 0.980 32 A HN 0.699 8.597 8.150 -0.219 0.121 0.506 33 E N 3.502 123.557 120.200 -0.240 0.000 2.035 33 E HA 0.100 nan 4.350 nan 0.000 0.271 33 E C 0.260 176.805 176.600 -0.092 0.000 0.953 33 E CA -0.704 55.626 56.400 -0.117 0.000 0.777 33 E CB 0.538 30.197 29.700 -0.069 0.000 1.104 33 E HN 0.399 8.580 8.360 -0.299 0.000 0.408 34 G N 5.223 113.978 108.800 -0.077 0.000 2.660 34 G HA2 -0.281 nan 3.960 nan 0.000 0.215 34 G HA3 -0.281 nan 3.960 nan 0.000 0.215 34 G C -1.185 173.683 174.900 -0.053 0.000 1.345 34 G CA -0.824 44.244 45.100 -0.054 0.000 0.877 34 G HN -0.171 8.072 8.290 -0.078 0.000 0.549 35 G N -0.932 107.849 108.800 -0.032 0.000 2.543 35 G HA2 0.333 nan 3.960 nan 0.000 0.290 35 G HA3 0.333 nan 3.960 nan 0.000 0.290 35 G C -1.376 173.521 174.900 -0.004 0.000 1.310 35 G CA -1.536 43.554 45.100 -0.017 0.000 1.025 35 G HN 0.067 8.341 8.290 -0.028 0.000 0.502 36 P HA -0.031 nan 4.420 nan 0.000 0.267 36 P C -1.883 175.453 177.300 0.060 0.000 1.200 36 P CA 0.369 63.504 63.100 0.058 0.000 0.772 36 P CB 0.408 32.168 31.700 0.100 0.000 0.855 37 K N -2.212 118.232 120.400 0.074 0.000 2.495 37 K HA 0.539 nan 4.320 nan 0.000 0.268 37 K C -1.480 175.160 176.600 0.067 0.000 1.008 37 K CA -2.138 54.172 56.287 0.039 0.000 0.882 37 K CB 2.236 34.736 32.500 -0.001 0.000 1.443 37 K HN -0.117 8.419 8.250 0.088 -0.233 0.447 38 V N 0.551 120.462 119.914 -0.005 0.000 2.318 38 V HA 0.500 nan 4.120 nan 0.000 0.271 38 V C -1.040 175.011 176.094 -0.071 0.000 1.030 38 V CA -0.596 61.692 62.300 -0.020 0.000 0.844 38 V CB -0.495 31.270 31.823 -0.097 0.000 1.015 38 V HN 0.298 8.464 8.190 -0.040 0.000 0.460 39 V N 8.901 128.767 119.914 -0.080 0.000 2.406 39 V HA 0.232 nan 4.120 nan 0.000 0.272 39 V C -0.734 175.193 176.094 -0.278 0.000 1.043 39 V CA -1.113 61.074 62.300 -0.190 0.000 0.915 39 V CB -0.292 31.464 31.823 -0.111 0.000 0.988 39 V HN 1.136 9.302 8.190 -0.041 0.000 0.466 40 E N 7.081 127.037 120.200 -0.407 0.000 2.197 40 E HA 0.748 nan 4.350 nan 0.000 0.281 40 E C -1.410 174.848 176.600 -0.570 0.000 0.995 40 E CA -1.427 54.775 56.400 -0.330 0.000 0.808 40 E CB 1.921 31.501 29.700 -0.201 0.000 1.093 40 E HN 0.747 8.748 8.360 -0.411 0.112 0.394 41 F N 2.409 122.318 119.950 -0.067 0.000 2.599 41 F HA 0.503 nan 4.527 nan 0.000 0.311 41 F C -1.412 174.374 175.800 -0.024 0.000 1.076 41 F CA -0.947 57.020 58.000 -0.055 0.000 0.937 41 F CB 4.539 43.506 39.000 -0.055 0.000 1.282 41 F HN 0.475 8.826 8.300 0.085 0.000 0.460 42 T N 2.993 117.665 114.554 0.196 0.000 2.921 42 T HA 0.704 nan 4.350 nan 0.000 0.297 42 T C -1.077 173.697 174.700 0.123 0.000 1.013 42 T CA -0.254 61.920 62.100 0.123 0.000 0.990 42 T CB 1.666 70.580 68.868 0.077 0.000 1.023 42 T HN 0.329 8.701 8.240 0.220 0.000 0.447 43 M N 6.352 126.019 119.600 0.110 0.000 2.326 43 M HA 0.379 nan 4.480 nan 0.000 0.292 43 M C -2.103 174.274 176.300 0.128 0.000 1.081 43 M CA -0.403 54.971 55.300 0.122 0.000 0.919 43 M CB 5.007 37.679 32.600 0.120 0.000 1.634 43 M HN 0.686 9.040 8.290 0.107 0.000 0.451 44 V N 2.534 122.515 119.914 0.111 0.000 2.472 44 V HA 0.685 nan 4.120 nan 0.000 0.290 44 V C -0.655 175.476 176.094 0.062 0.000 1.037 44 V CA -1.189 61.159 62.300 0.080 0.000 0.908 44 V CB 1.070 32.929 31.823 0.059 0.000 0.985 44 V HN 0.465 8.721 8.190 0.110 0.000 0.454 45 I N 7.510 128.085 120.570 0.008 0.000 2.395 45 I HA 0.137 nan 4.170 nan 0.000 0.289 45 I C -0.807 175.247 176.117 -0.104 0.000 1.023 45 I CA 0.241 61.467 61.300 -0.122 0.000 1.350 45 I CB 0.404 38.236 38.000 -0.279 0.000 1.409 45 I HN 0.563 8.786 8.210 0.022 0.000 0.507 46 E N 7.483 127.607 120.200 -0.125 0.000 2.199 46 E HA 0.335 nan 4.350 nan 0.000 0.265 46 E C -1.647 174.896 176.600 -0.096 0.000 0.882 46 E CA -1.539 54.817 56.400 -0.072 0.000 0.759 46 E CB 3.220 32.902 29.700 -0.030 0.000 1.148 46 E HN 0.692 8.954 8.360 -0.164 0.000 0.412 47 E N 5.564 125.735 120.200 -0.048 0.000 2.113 47 E HA 0.370 nan 4.350 nan 0.000 0.273 47 E C -1.453 175.147 176.600 -0.001 0.000 0.924 47 E CA -0.331 56.050 56.400 -0.031 0.000 0.764 47 E CB 1.313 31.025 29.700 0.021 0.000 1.104 47 E HN -0.164 8.342 8.360 -0.018 -0.156 0.406 48 K N 2.627 123.017 120.400 -0.017 0.000 2.551 48 K HA 0.308 nan 4.320 nan 0.000 0.269 48 K C -1.779 174.774 176.600 -0.078 0.000 0.949 48 K CA -1.772 54.500 56.287 -0.025 0.000 0.849 48 K CB 3.030 35.512 32.500 -0.030 0.000 1.411 48 K HN 0.309 8.536 8.250 -0.039 0.000 0.432 49 K N 2.702 123.023 120.400 -0.131 0.000 2.322 49 K HA 0.448 nan 4.320 nan 0.000 0.283 49 K C -0.523 175.972 176.600 -0.175 0.000 1.042 49 K CA 0.434 56.574 56.287 -0.244 0.000 0.958 49 K CB 0.626 32.935 32.500 -0.318 0.000 0.984 49 K HN 0.143 8.337 8.250 -0.094 0.000 0.473 50 I N -0.950 119.498 120.570 -0.204 0.000 2.785 50 I HA 0.455 nan 4.170 nan 0.000 0.302 50 I C -1.683 174.302 176.117 -0.220 0.000 1.069 50 I CA -1.592 59.603 61.300 -0.174 0.000 1.045 50 I CB 3.457 41.368 38.000 -0.147 0.000 1.236 50 I HN 0.447 8.505 8.210 -0.253 0.000 0.429 51 V N 5.115 124.924 119.914 -0.175 0.000 2.407 51 V HA 0.359 nan 4.120 nan 0.000 0.278 51 V C 0.011 175.982 176.094 -0.204 0.000 1.037 51 V CA 0.272 62.463 62.300 -0.183 0.000 0.900 51 V CB 0.585 32.338 31.823 -0.118 0.000 0.983 51 V HN 0.067 8.177 8.190 -0.134 0.000 0.459 52 I N 0.454 120.848 120.570 -0.294 0.000 4.018 52 I HA 0.460 nan 4.170 nan 0.000 0.337 52 I C -1.041 174.971 176.117 -0.174 0.000 1.327 52 I CA -0.318 60.805 61.300 -0.295 0.000 1.100 52 I CB 0.879 38.540 38.000 -0.565 0.000 1.025 52 I HN 0.871 8.874 8.210 -0.346 0.000 0.396 53 D N -0.397 119.928 120.400 -0.124 0.000 2.752 53 D HA 0.085 nan 4.640 nan 0.000 0.313 53 D C -0.907 175.379 176.300 -0.022 0.000 1.225 53 D CA -0.723 53.262 54.000 -0.025 0.000 0.976 53 D CB 1.411 42.255 40.800 0.073 0.000 1.443 53 D HN -0.679 7.602 8.370 -0.149 0.000 0.515 54 D N -3.838 116.563 120.400 0.002 0.000 2.363 54 D HA -0.120 nan 4.640 nan 0.000 0.226 54 D C -0.182 176.124 176.300 0.009 0.000 1.020 54 D CA 0.773 54.774 54.000 0.001 0.000 0.892 54 D CB -0.798 40.006 40.800 0.007 0.000 0.900 54 D HN 0.320 8.698 8.370 0.014 0.000 0.531 55 A N -1.686 121.147 122.820 0.022 0.000 2.387 55 A HA 0.174 nan 4.320 nan 0.000 0.234 55 A C 0.620 178.215 177.584 0.018 0.000 1.253 55 A CA -0.426 51.632 52.037 0.036 0.000 0.894 55 A CB 0.020 19.070 19.000 0.083 0.000 0.963 55 A HN -0.509 7.824 8.150 0.026 -0.167 0.508 56 G N -0.704 108.086 108.800 -0.015 0.000 2.153 56 G HA2 -0.352 nan 3.960 nan 0.000 0.252 56 G HA3 -0.352 nan 3.960 nan 0.000 0.252 56 G C -0.067 174.794 174.900 -0.066 0.000 0.994 56 G CA 0.382 45.458 45.100 -0.039 0.000 0.698 56 G HN -0.569 7.652 8.290 -0.021 0.057 0.521 57 T N 1.751 116.249 114.554 -0.094 0.000 2.867 57 T HA -0.099 nan 4.350 nan 0.000 0.297 57 T C -0.692 173.856 174.700 -0.253 0.000 0.989 57 T CA 1.822 63.813 62.100 -0.181 0.000 1.159 57 T CB 0.234 68.884 68.868 -0.362 0.000 0.928 57 T HN -0.462 8.018 8.240 -0.070 -0.282 0.538 58 E N 5.500 125.574 120.200 -0.210 0.000 2.222 58 E HA 0.803 nan 4.350 nan 0.000 0.272 58 E C -1.478 174.962 176.600 -0.268 0.000 0.982 58 E CA -0.406 55.854 56.400 -0.234 0.000 0.842 58 E CB 2.825 32.419 29.700 -0.176 0.000 1.144 58 E HN 0.110 8.383 8.360 -0.145 0.000 0.397 59 V N 0.687 120.406 119.914 -0.325 0.000 2.888 59 V HA 0.320 nan 4.120 nan 0.000 0.309 59 V C -1.677 174.262 176.094 -0.258 0.000 1.114 59 V CA -1.320 60.801 62.300 -0.298 0.000 0.940 59 V CB 4.406 35.876 31.823 -0.588 0.000 1.021 59 V HN 0.446 8.437 8.190 -0.332 0.000 0.426 60 H N 5.620 124.645 119.070 -0.075 0.000 3.008 60 H HA 0.277 nan 4.556 nan 0.000 0.268 60 H C -0.943 174.317 175.328 -0.114 0.000 1.323 60 H CA -0.143 55.870 56.048 -0.057 0.000 1.401 60 H CB -0.873 28.892 29.762 0.005 0.000 1.556 60 H HN 0.268 8.634 8.280 0.144 0.000 0.502 61 A N 3.154 125.937 122.820 -0.062 0.000 2.332 61 A HA 0.323 nan 4.320 nan 0.000 0.258 61 A C -1.589 175.934 177.584 -0.102 0.000 1.087 61 A CA -0.729 51.269 52.037 -0.065 0.000 0.802 61 A CB 1.653 20.625 19.000 -0.048 0.000 1.042 61 A HN 0.634 8.722 8.150 -0.102 0.000 0.489 62 M N 0.842 120.352 119.600 -0.150 0.000 2.053 62 M HA 0.341 nan 4.480 nan 0.000 0.297 62 M C -1.788 174.364 176.300 -0.247 0.000 0.921 62 M CA -0.347 54.808 55.300 -0.241 0.000 0.918 62 M CB 2.188 34.592 32.600 -0.327 0.000 1.499 62 M HN -0.130 8.092 8.290 -0.114 0.000 0.422 63 A N 3.161 125.839 122.820 -0.236 0.000 2.393 63 A HA 0.663 nan 4.320 nan 0.000 0.306 63 A C -2.014 175.478 177.584 -0.154 0.000 1.050 63 A CA -1.436 50.507 52.037 -0.157 0.000 0.724 63 A CB 3.674 22.661 19.000 -0.022 0.000 1.248 63 A HN 0.921 8.937 8.150 -0.223 0.000 0.424 64 F N 1.333 121.289 119.950 0.010 0.000 2.472 64 F HA -0.040 nan 4.527 nan 0.000 0.364 64 F C 0.578 176.410 175.800 0.054 0.000 1.090 64 F CA 0.696 58.715 58.000 0.032 0.000 1.188 64 F CB 0.025 39.096 39.000 0.118 0.000 1.105 64 F HN 0.537 8.938 8.300 0.168 0.000 0.536 65 N N 5.384 124.216 118.700 0.220 0.000 2.800 65 N HA -0.369 nan 4.740 nan 0.000 0.250 65 N C -0.131 175.446 175.510 0.112 0.000 1.078 65 N CA 0.820 53.962 53.050 0.154 0.000 0.804 65 N CB -0.641 37.952 38.487 0.176 0.000 1.135 65 N HN 0.726 9.121 8.380 0.196 0.102 0.565 66 G N -6.907 101.941 108.800 0.080 0.000 2.184 66 G HA2 -0.537 nan 3.960 nan 0.000 0.264 66 G HA3 -0.537 nan 3.960 nan 0.000 0.264 66 G C -1.563 173.372 174.900 0.058 0.000 0.975 66 G CA 0.656 45.784 45.100 0.046 0.000 0.642 66 G HN -0.336 7.852 8.290 0.070 0.144 0.536 67 T N -4.401 110.210 114.554 0.095 0.000 2.912 67 T HA 0.412 nan 4.350 nan 0.000 0.288 67 T C -1.905 172.852 174.700 0.095 0.000 1.030 67 T CA -2.290 59.865 62.100 0.091 0.000 1.020 67 T CB 2.633 71.567 68.868 0.110 0.000 1.056 67 T HN -0.587 7.680 8.240 0.131 0.052 0.480 68 V N 1.626 121.581 119.914 0.068 0.000 2.349 68 V HA 0.448 nan 4.120 nan 0.000 0.284 68 V C -1.642 174.457 176.094 0.007 0.000 1.014 68 V CA -3.992 58.342 62.300 0.058 0.000 0.826 68 V CB 0.531 32.411 31.823 0.095 0.000 1.009 68 V HN 0.370 8.593 8.190 0.055 0.000 0.431 69 P HA 0.343 nan 4.420 nan 0.000 0.279 69 P C -1.271 176.116 177.300 0.145 0.000 1.282 69 P CA -1.330 61.787 63.100 0.029 0.000 0.788 69 P CB 1.586 33.261 31.700 -0.043 0.000 1.139 70 G N -1.008 107.922 108.800 0.216 0.000 2.636 70 G HA2 0.036 nan 3.960 nan 0.000 0.246 70 G HA3 0.036 nan 3.960 nan 0.000 0.246 70 G C -1.369 173.730 174.900 0.332 0.000 1.216 70 G CA -1.560 43.739 45.100 0.332 0.000 0.854 70 G HN 0.117 8.384 8.290 0.159 0.118 0.572 71 P HA -0.087 nan 4.420 nan 0.000 0.270 71 P C -1.226 176.184 177.300 0.184 0.000 1.223 71 P CA -0.283 62.975 63.100 0.262 0.000 0.785 71 P CB 0.812 32.638 31.700 0.211 0.000 0.923 72 L N 0.887 122.160 121.223 0.082 0.000 2.290 72 L HA 0.278 nan 4.340 nan 0.000 0.284 72 L C -1.476 175.378 176.870 -0.025 0.000 1.078 72 L CA -0.663 54.092 54.840 -0.141 0.000 0.815 72 L CB 1.331 43.220 42.059 -0.285 0.000 1.162 72 L HN 0.249 8.586 8.230 0.178 0.000 0.435 73 M N 6.976 126.512 119.600 -0.107 0.000 2.268 73 M HA 0.281 nan 4.480 nan 0.000 0.344 73 M C -1.834 174.448 176.300 -0.031 0.000 1.106 73 M CA -0.322 54.833 55.300 -0.241 0.000 1.010 73 M CB 1.963 34.080 32.600 -0.805 0.000 1.649 73 M HN -0.320 7.922 8.290 -0.079 0.000 0.443 74 V N 3.132 123.217 119.914 0.284 0.000 2.487 74 V HA 0.807 nan 4.120 nan 0.000 0.298 74 V C -1.101 175.122 176.094 0.214 0.000 1.028 74 V CA -1.301 61.026 62.300 0.045 0.000 0.860 74 V CB 0.758 32.353 31.823 -0.380 0.000 0.991 74 V HN 0.162 8.924 8.190 0.954 0.000 0.427 75 V N 1.771 121.718 119.914 0.055 0.000 3.156 75 V HA 0.842 nan 4.120 nan 0.000 0.310 75 V C -1.781 174.258 176.094 -0.093 0.000 1.234 75 V CA -3.067 59.282 62.300 0.082 0.000 1.065 75 V CB 3.370 35.235 31.823 0.070 0.000 1.088 75 V HN 0.959 9.134 8.190 -0.025 0.000 0.451 76 H N -1.079 118.024 119.070 0.055 0.000 2.616 76 H HA 0.645 nan 4.556 nan 0.000 0.353 76 H C -1.138 174.203 175.328 0.022 0.000 1.170 76 H CA -1.731 54.346 56.048 0.050 0.000 1.212 76 H CB 3.132 32.920 29.762 0.044 0.000 1.653 76 H HN 0.196 8.925 8.280 0.218 -0.317 0.537 77 Q N 0.785 120.674 119.800 0.147 0.000 2.304 77 Q HA -0.514 nan 4.340 nan 0.000 0.301 77 Q C 0.334 176.351 176.000 0.029 0.000 1.063 77 Q CA 2.547 58.396 55.803 0.077 0.000 0.947 77 Q CB 0.320 29.117 28.738 0.098 0.000 1.201 77 Q HN 0.522 8.901 8.270 0.182 0.000 0.389 78 D N 3.913 124.279 120.400 -0.055 0.000 2.911 78 D HA -0.397 nan 4.640 nan 0.000 0.199 78 D C -0.727 175.465 176.300 -0.180 0.000 1.041 78 D CA 2.036 55.959 54.000 -0.128 0.000 1.013 78 D CB -0.620 40.149 40.800 -0.051 0.000 1.093 78 D HN 0.819 9.038 8.370 -0.069 0.110 0.431 79 D N -1.533 118.793 120.400 -0.124 0.000 2.411 79 D HA 0.355 nan 4.640 nan 0.000 0.251 79 D C -1.427 174.709 176.300 -0.273 0.000 1.201 79 D CA 0.289 54.254 54.000 -0.058 0.000 0.996 79 D CB 1.577 42.383 40.800 0.009 0.000 1.101 79 D HN -0.604 7.644 8.370 -0.082 0.073 0.504 80 Y N -2.907 117.292 120.300 -0.167 0.000 2.377 80 Y HA 0.553 nan 4.550 nan 0.000 0.339 80 Y C -1.111 174.573 175.900 -0.360 0.000 1.011 80 Y CA -1.215 56.719 58.100 -0.277 0.000 1.093 80 Y CB 2.632 40.979 38.460 -0.190 0.000 1.201 80 Y HN 0.439 8.851 8.280 0.220 0.000 0.455 81 L N 2.739 123.621 121.223 -0.568 0.000 2.272 81 L HA 0.564 nan 4.340 nan 0.000 0.289 81 L C -2.205 174.432 176.870 -0.388 0.000 1.032 81 L CA -1.289 53.241 54.840 -0.516 0.000 0.810 81 L CB 2.231 43.764 42.059 -0.877 0.000 1.205 81 L HN 0.790 8.447 8.230 -0.954 0.000 0.422 82 E N 7.651 127.775 120.200 -0.126 0.000 2.145 82 E HA 0.583 nan 4.350 nan 0.000 0.262 82 E C -2.608 174.016 176.600 0.040 0.000 0.883 82 E CA -1.532 54.839 56.400 -0.049 0.000 0.748 82 E CB 2.946 32.618 29.700 -0.047 0.000 1.140 82 E HN 0.739 9.062 8.360 -0.063 0.000 0.417 83 L N 7.280 128.551 121.223 0.080 0.000 2.307 83 L HA 0.677 nan 4.340 nan 0.000 0.284 83 L C -2.088 174.852 176.870 0.117 0.000 1.023 83 L CA -1.285 53.641 54.840 0.144 0.000 0.810 83 L CB 3.007 45.193 42.059 0.212 0.000 1.231 83 L HN 0.793 9.064 8.230 0.069 0.000 0.423 84 T N 8.232 122.848 114.554 0.104 0.000 2.781 84 T HA 0.420 nan 4.350 nan 0.000 0.305 84 T C -1.979 172.779 174.700 0.096 0.000 1.001 84 T CA 0.317 62.467 62.100 0.083 0.000 0.950 84 T CB -0.066 68.838 68.868 0.060 0.000 0.955 84 T HN 0.739 8.942 8.240 0.116 0.106 0.471 85 L N 8.497 129.781 121.223 0.102 0.000 2.296 85 L HA 0.859 nan 4.340 nan 0.000 0.286 85 L C -2.354 174.577 176.870 0.102 0.000 1.023 85 L CA -1.287 53.623 54.840 0.117 0.000 0.812 85 L CB 2.846 44.990 42.059 0.142 0.000 1.223 85 L HN 0.618 8.908 8.230 0.100 0.000 0.421 86 I N 5.954 126.582 120.570 0.097 0.000 2.433 86 I HA 0.356 nan 4.170 nan 0.000 0.292 86 I C -2.435 173.726 176.117 0.074 0.000 1.001 86 I CA -1.131 60.215 61.300 0.078 0.000 1.119 86 I CB 2.574 40.613 38.000 0.065 0.000 1.289 86 I HN 0.636 8.911 8.210 0.107 0.000 0.438 87 N N 7.882 126.628 118.700 0.078 0.000 2.626 87 N HA 0.520 nan 4.740 nan 0.000 0.242 87 N C -2.842 172.712 175.510 0.073 0.000 1.005 87 N CA -3.329 49.774 53.050 0.088 0.000 0.905 87 N CB 2.158 40.729 38.487 0.140 0.000 1.128 87 N HN 0.666 9.092 8.380 0.077 0.000 0.512 88 P HA 0.040 nan 4.420 nan 0.000 0.267 88 P C 0.532 177.862 177.300 0.050 0.000 1.200 88 P CA -0.078 63.050 63.100 0.047 0.000 0.772 88 P CB 0.536 32.259 31.700 0.038 0.000 0.855 89 E N 1.152 121.377 120.200 0.041 0.000 2.333 89 E HA -0.224 nan 4.350 nan 0.000 0.198 89 E C -0.183 176.440 176.600 0.037 0.000 1.007 89 E CA 2.602 59.025 56.400 0.038 0.000 0.845 89 E CB -1.090 28.628 29.700 0.031 0.000 0.766 89 E HN 0.397 8.779 8.360 0.037 0.000 0.507 90 T N -6.760 107.816 114.554 0.037 0.000 3.072 90 T HA -0.089 nan 4.350 nan 0.000 0.266 90 T C 0.586 175.312 174.700 0.044 0.000 1.127 90 T CA 0.151 62.273 62.100 0.036 0.000 1.107 90 T CB -0.279 68.609 68.868 0.032 0.000 0.910 90 T HN -0.138 8.078 8.240 0.037 0.046 0.513 91 N N 2.544 121.277 118.700 0.055 0.000 2.424 91 N HA 0.082 nan 4.740 nan 0.000 0.257 91 N C 0.004 175.552 175.510 0.064 0.000 1.250 91 N CA 0.013 53.107 53.050 0.074 0.000 0.946 91 N CB 1.068 39.624 38.487 0.114 0.000 1.175 91 N HN -0.300 7.942 8.380 0.055 0.171 0.477 92 T N -4.176 110.416 114.554 0.064 0.000 3.003 92 T HA 0.198 nan 4.350 nan 0.000 0.261 92 T C -0.167 174.545 174.700 0.020 0.000 1.003 92 T CA -0.164 61.961 62.100 0.041 0.000 0.917 92 T CB 1.018 69.911 68.868 0.041 0.000 1.084 92 T HN 0.269 9.044 8.240 0.078 -0.488 0.522 93 L N 0.065 121.282 121.223 -0.009 0.000 2.323 93 L HA 0.308 nan 4.340 nan 0.000 0.265 93 L C -1.164 175.550 176.870 -0.261 0.000 1.012 93 L CA -1.685 53.082 54.840 -0.122 0.000 0.820 93 L CB 2.770 44.718 42.059 -0.185 0.000 1.334 93 L HN -0.586 7.875 8.230 0.039 -0.208 0.427 94 M N 0.366 119.833 119.600 -0.222 0.000 2.235 94 M HA 0.019 nan 4.480 nan 0.000 0.351 94 M C -1.487 174.603 176.300 -0.351 0.000 1.178 94 M CA 0.072 55.269 55.300 -0.173 0.000 1.143 94 M CB 0.461 33.012 32.600 -0.081 0.000 1.530 94 M HN -0.174 8.034 8.290 -0.137 0.000 0.461 95 H N 3.166 122.257 119.070 0.034 0.000 2.977 95 H HA 0.647 nan 4.556 nan 0.000 0.350 95 H C -1.898 173.440 175.328 0.017 0.000 1.238 95 H CA -0.832 55.222 56.048 0.010 0.000 1.124 95 H CB 4.616 34.383 29.762 0.009 0.000 1.866 95 H HN 0.317 8.646 8.280 0.081 0.000 0.550 96 N N -0.914 117.891 118.700 0.176 0.000 3.526 96 N HA 0.640 nan 4.740 nan 0.000 0.328 96 N C -1.874 173.744 175.510 0.179 0.000 1.601 96 N CA -0.949 52.183 53.050 0.136 0.000 0.834 96 N CB 2.712 41.238 38.487 0.066 0.000 1.983 96 N HN -0.090 8.406 8.380 0.194 0.000 0.579 97 I N -0.622 119.997 120.570 0.082 0.000 2.722 97 I HA 0.048 nan 4.170 nan 0.000 0.292 97 I C -2.280 173.738 176.117 -0.164 0.000 1.267 97 I CA -0.709 60.565 61.300 -0.044 0.000 1.036 97 I CB 3.463 41.321 38.000 -0.236 0.000 1.281 97 I HN 0.143 8.386 8.210 0.055 0.000 0.423 98 D N 7.381 127.595 120.400 -0.310 0.000 2.440 98 D HA 0.294 nan 4.640 nan 0.000 0.239 98 D C -1.773 174.318 176.300 -0.349 0.000 1.084 98 D CA -2.070 51.757 54.000 -0.289 0.000 0.843 98 D CB 1.643 42.212 40.800 -0.385 0.000 1.097 98 D HN 0.606 8.762 8.370 -0.357 0.000 0.531 99 F N 4.945 124.761 119.950 -0.223 0.000 2.371 99 F HA 0.303 nan 4.527 nan 0.000 0.363 99 F C 1.124 176.826 175.800 -0.162 0.000 1.122 99 F CA -0.621 57.232 58.000 -0.245 0.000 1.129 99 F CB 0.972 39.630 39.000 -0.571 0.000 1.173 99 F HN 0.645 8.835 8.300 0.006 0.114 0.489 100 H N 7.684 126.774 119.070 0.032 0.000 2.518 100 H HA -0.302 nan 4.556 nan 0.000 0.289 100 H C 0.486 175.723 175.328 -0.152 0.000 1.051 100 H CA 2.331 58.410 56.048 0.053 0.000 1.280 100 H CB -0.032 29.877 29.762 0.244 0.000 1.380 100 H HN 0.713 9.094 8.280 0.168 0.000 0.566 101 A N -2.082 120.538 122.820 -0.333 0.000 2.067 101 A HA -0.088 nan 4.320 nan 0.000 0.217 101 A C -0.869 176.316 177.584 -0.665 0.000 1.156 101 A CA 0.780 52.190 52.037 -1.045 0.000 0.683 101 A CB 0.081 18.581 19.000 -0.833 0.000 0.808 101 A HN 0.307 8.376 8.150 -0.072 0.038 0.455 102 A N -1.904 120.479 122.820 -0.729 0.000 2.279 102 A HA 0.236 nan 4.320 nan 0.000 0.303 102 A C -0.663 176.726 177.584 -0.325 0.000 1.108 102 A CA -0.530 51.042 52.037 -0.774 0.000 0.830 102 A CB 1.045 19.294 19.000 -1.253 0.000 1.106 102 A HN -0.684 6.940 8.150 -0.593 0.171 0.493 103 T N 3.380 117.817 114.554 -0.194 0.000 2.809 103 T HA 0.227 nan 4.350 nan 0.000 0.296 103 T C -0.207 174.459 174.700 -0.057 0.000 1.015 103 T CA 0.088 62.132 62.100 -0.093 0.000 0.954 103 T CB 0.034 68.872 68.868 -0.050 0.000 0.950 103 T HN 0.404 8.543 8.240 -0.168 0.000 0.450 104 G N 3.919 112.691 108.800 -0.047 0.000 2.428 104 G HA2 -0.152 nan 3.960 nan 0.000 0.681 104 G HA3 -0.152 nan 3.960 nan 0.000 0.681 104 G C -1.546 173.343 174.900 -0.019 0.000 1.340 104 G CA -0.636 44.451 45.100 -0.021 0.000 0.915 104 G HN -0.243 8.015 8.290 -0.054 0.000 0.645 105 A N -0.320 122.498 122.820 -0.003 0.000 2.462 105 A HA -0.297 nan 4.320 nan 0.000 0.294 105 A C 0.210 177.794 177.584 -0.000 0.000 1.461 105 A CA 0.947 52.987 52.037 0.004 0.000 0.765 105 A CB -1.605 17.404 19.000 0.014 0.000 1.071 105 A HN 0.349 8.500 8.150 0.001 0.000 0.401 106 L N -7.440 113.781 121.223 -0.004 0.000 3.634 106 L HA -0.561 nan 4.340 nan 0.000 0.423 106 L C 0.448 177.309 176.870 -0.014 0.000 1.253 106 L CA 0.504 55.344 54.840 -0.001 0.000 0.885 106 L CB -2.719 39.347 42.059 0.012 0.000 1.789 106 L HN 0.248 8.475 8.230 -0.004 0.000 0.904 107 G N -4.247 104.532 108.800 -0.036 0.000 2.168 107 G HA2 -0.429 nan 3.960 nan 0.000 0.263 107 G HA3 -0.429 nan 3.960 nan 0.000 0.263 107 G C 0.150 175.022 174.900 -0.047 0.000 0.977 107 G CA 0.478 45.540 45.100 -0.063 0.000 0.659 107 G HN 0.349 8.608 8.290 -0.041 0.007 0.533 108 G N -2.497 106.295 108.800 -0.013 0.000 2.231 108 G HA2 -0.314 nan 3.960 nan 0.000 0.206 108 G HA3 -0.314 nan 3.960 nan 0.000 0.206 108 G C 1.135 176.057 174.900 0.037 0.000 0.996 108 G CA -0.089 45.035 45.100 0.038 0.000 0.645 108 G HN -0.061 8.018 8.290 -0.015 0.202 0.498 109 G N 3.022 111.825 108.800 0.006 0.000 2.432 109 G HA2 -0.283 nan 3.960 nan 0.000 0.219 109 G HA3 -0.283 nan 3.960 nan 0.000 0.219 109 G C 1.145 176.058 174.900 0.021 0.000 1.135 109 G CA 1.681 46.786 45.100 0.008 0.000 0.767 109 G HN -0.344 7.876 8.290 -0.011 0.063 0.550 110 G N 0.082 108.894 108.800 0.020 0.000 2.534 110 G HA2 -0.039 nan 3.960 nan 0.000 0.217 110 G HA3 -0.039 nan 3.960 nan 0.000 0.217 110 G C 0.422 175.339 174.900 0.028 0.000 1.128 110 G CA 0.734 45.847 45.100 0.022 0.000 0.784 110 G HN -0.241 8.041 8.290 0.016 0.018 0.542 111 L N -2.427 118.818 121.223 0.038 0.000 2.693 111 L HA 0.278 nan 4.340 nan 0.000 0.235 111 L C -0.344 176.560 176.870 0.056 0.000 1.127 111 L CA -0.637 54.231 54.840 0.046 0.000 0.914 111 L CB 0.877 42.968 42.059 0.053 0.000 1.193 111 L HN -0.779 7.312 8.230 0.040 0.163 0.502 112 T N -6.169 108.420 114.554 0.059 0.000 3.288 112 T HA 0.193 nan 4.350 nan 0.000 0.293 112 T C -0.155 174.587 174.700 0.070 0.000 1.008 112 T CA -1.336 60.808 62.100 0.073 0.000 0.929 112 T CB 0.867 69.791 68.868 0.094 0.000 1.152 112 T HN -0.844 7.376 8.240 0.051 0.050 0.517 113 E N 2.013 122.243 120.200 0.051 0.000 2.159 113 E HA 0.115 nan 4.350 nan 0.000 0.272 113 E C -0.444 176.184 176.600 0.047 0.000 1.138 113 E CA 0.176 56.601 56.400 0.042 0.000 0.915 113 E CB -0.380 29.332 29.700 0.021 0.000 1.028 113 E HN -0.211 8.175 8.360 0.043 0.000 0.423 114 I N 1.483 122.092 120.570 0.065 0.000 2.436 114 I HA 0.366 nan 4.170 nan 0.000 0.289 114 I C -1.339 174.816 176.117 0.063 0.000 1.010 114 I CA -2.110 59.230 61.300 0.066 0.000 1.098 114 I CB 1.610 39.660 38.000 0.085 0.000 1.266 114 I HN 0.672 8.931 8.210 0.083 0.000 0.434 115 N N 7.711 126.436 118.700 0.043 0.000 2.381 115 N HA 0.280 nan 4.740 nan 0.000 0.254 115 N C -2.452 173.089 175.510 0.052 0.000 1.264 115 N CA -0.924 52.145 53.050 0.033 0.000 0.942 115 N CB -0.117 38.383 38.487 0.020 0.000 1.190 115 N HN 0.301 9.044 8.380 0.038 -0.340 0.495 116 P HA -0.366 nan 4.420 nan 0.000 0.263 116 P C -0.349 176.979 177.300 0.047 0.000 1.195 116 P CA 1.597 64.733 63.100 0.060 0.000 0.762 116 P CB -0.245 31.485 31.700 0.050 0.000 0.799 117 G N 4.925 113.755 108.800 0.049 0.000 2.179 117 G HA2 -0.378 nan 3.960 nan 0.000 0.220 117 G HA3 -0.378 nan 3.960 nan 0.000 0.220 117 G C -0.976 173.948 174.900 0.040 0.000 0.990 117 G CA -0.271 44.852 45.100 0.039 0.000 0.646 117 G HN 0.827 8.965 8.290 0.057 0.186 0.517 118 E N 0.678 120.907 120.200 0.048 0.000 2.263 118 E HA 0.357 nan 4.350 nan 0.000 0.264 118 E C -1.823 174.811 176.600 0.057 0.000 0.923 118 E CA -1.366 55.063 56.400 0.048 0.000 0.802 118 E CB 3.404 33.132 29.700 0.047 0.000 1.228 118 E HN -0.202 8.137 8.360 0.056 0.055 0.417 119 K N -1.910 118.522 120.400 0.053 0.000 2.466 119 K HA 0.748 nan 4.320 nan 0.000 0.260 119 K C -1.550 175.085 176.600 0.058 0.000 1.011 119 K CA -1.275 55.047 56.287 0.060 0.000 0.871 119 K CB 3.195 35.726 32.500 0.052 0.000 1.404 119 K HN -0.004 8.274 8.250 0.046 0.000 0.450 120 T N -0.341 114.253 114.554 0.066 0.000 2.830 120 T HA 0.296 nan 4.350 nan 0.000 0.322 120 T C -2.392 172.350 174.700 0.070 0.000 1.501 120 T CA -0.278 61.861 62.100 0.064 0.000 1.036 120 T CB 2.517 71.428 68.868 0.072 0.000 1.379 120 T HN 0.401 8.684 8.240 0.072 0.000 0.493 121 I N 3.505 124.113 120.570 0.063 0.000 2.439 121 I HA 0.701 nan 4.170 nan 0.000 0.285 121 I C -1.313 174.849 176.117 0.074 0.000 1.021 121 I CA -0.770 60.569 61.300 0.065 0.000 1.091 121 I CB 2.176 40.201 38.000 0.042 0.000 1.242 121 I HN 0.253 8.497 8.210 0.056 0.000 0.439 122 L N 8.349 129.634 121.223 0.103 0.000 2.329 122 L HA 0.471 nan 4.340 nan 0.000 0.279 122 L C -2.493 174.444 176.870 0.111 0.000 1.014 122 L CA -1.520 53.395 54.840 0.126 0.000 0.814 122 L CB 3.748 45.921 42.059 0.190 0.000 1.257 122 L HN 0.573 8.873 8.230 0.116 0.000 0.424 123 R N 5.436 125.998 120.500 0.105 0.000 2.599 123 R HA 0.746 nan 4.340 nan 0.000 0.295 123 R C -1.576 174.820 176.300 0.161 0.000 0.963 123 R CA -1.102 55.035 56.100 0.063 0.000 0.883 123 R CB 2.928 33.251 30.300 0.037 0.000 1.171 123 R HN 0.198 8.534 8.270 0.110 0.000 0.450 124 F N 1.163 121.089 119.950 -0.040 0.000 2.619 124 F HA 0.301 nan 4.527 nan 0.000 0.308 124 F C -2.618 173.099 175.800 -0.139 0.000 1.097 124 F CA -1.961 55.992 58.000 -0.078 0.000 0.953 124 F CB 3.430 42.327 39.000 -0.171 0.000 1.287 124 F HN 0.584 8.675 8.300 -0.347 0.000 0.446 125 K N 2.384 122.738 120.400 -0.078 0.000 2.297 125 K HA 0.154 nan 4.320 nan 0.000 0.286 125 K C -0.264 176.220 176.600 -0.194 0.000 1.053 125 K CA -0.484 55.508 56.287 -0.491 0.000 0.940 125 K CB 0.814 32.981 32.500 -0.556 0.000 1.019 125 K HN 0.309 8.613 8.250 0.089 0.000 0.475 126 A N 8.170 130.802 122.820 -0.313 0.000 2.915 126 A HA 0.299 nan 4.320 nan 0.000 0.292 126 A C 0.075 177.601 177.584 -0.097 0.000 1.632 126 A CA -0.418 51.550 52.037 -0.115 0.000 1.337 126 A CB -0.677 18.228 19.000 -0.158 0.000 1.111 126 A HN 0.649 8.507 8.150 -0.486 0.000 0.569 127 T N -2.091 112.423 114.554 -0.067 0.000 3.055 127 T HA -0.108 nan 4.350 nan 0.000 0.265 127 T C 0.231 174.941 174.700 0.016 0.000 1.111 127 T CA 1.146 63.221 62.100 -0.041 0.000 1.118 127 T CB 0.018 68.865 68.868 -0.035 0.000 0.909 127 T HN 0.047 8.244 8.240 -0.044 0.017 0.501 128 K N 0.607 121.032 120.400 0.041 0.000 2.345 128 K HA 0.502 nan 4.320 nan 0.000 0.255 128 K C -2.826 173.931 176.600 0.262 0.000 0.934 128 K CA -3.195 53.183 56.287 0.152 0.000 0.801 128 K CB 2.056 34.688 32.500 0.220 0.000 1.137 128 K HN -0.355 7.883 8.250 -0.020 0.000 0.424 129 P HA 0.064 nan 4.420 nan 0.000 0.280 129 P C -1.331 175.961 177.300 -0.013 0.000 1.244 129 P CA -0.872 62.372 63.100 0.240 0.000 0.784 129 P CB 0.808 32.676 31.700 0.280 0.000 0.913 130 G N 0.185 108.838 108.800 -0.245 0.000 2.359 130 G HA2 -0.047 nan 3.960 nan 0.000 0.293 130 G HA3 -0.047 nan 3.960 nan 0.000 0.293 130 G C -2.568 171.943 174.900 -0.649 0.000 1.300 130 G CA 0.275 44.660 45.100 -1.191 0.000 0.888 130 G HN 0.079 8.438 8.290 0.116 0.000 0.541 131 V N -4.720 114.743 119.914 -0.752 0.000 2.481 131 V HA 1.037 nan 4.120 nan 0.000 0.286 131 V C -1.628 174.227 176.094 -0.399 0.000 1.042 131 V CA -2.991 59.126 62.300 -0.305 0.000 0.928 131 V CB 0.424 32.139 31.823 -0.179 0.000 0.986 131 V HN 0.477 7.980 8.190 -0.964 0.109 0.462 132 F N 3.776 123.695 119.950 -0.052 0.000 2.578 132 F HA 0.522 nan 4.527 nan 0.000 0.311 132 F C -0.916 174.872 175.800 -0.019 0.000 1.094 132 F CA -1.356 56.654 58.000 0.017 0.000 0.923 132 F CB 4.194 43.244 39.000 0.084 0.000 1.230 132 F HN 0.744 9.174 8.300 0.217 0.000 0.450 133 V N 1.562 121.554 119.914 0.130 0.000 2.881 133 V HA 0.306 nan 4.120 nan 0.000 0.303 133 V C -1.240 174.734 176.094 -0.201 0.000 1.070 133 V CA 0.335 62.555 62.300 -0.134 0.000 1.074 133 V CB 0.270 31.958 31.823 -0.226 0.000 1.012 133 V HN 0.914 9.241 8.190 0.229 0.000 0.482 134 Y N 1.406 121.566 120.300 -0.234 0.000 2.524 134 Y HA 1.005 nan 4.550 nan 0.000 0.347 134 Y C -2.709 173.043 175.900 -0.247 0.000 1.005 134 Y CA -2.927 54.919 58.100 -0.423 0.000 1.025 134 Y CB 2.382 40.410 38.460 -0.719 0.000 1.275 134 Y HN 0.321 8.185 8.280 -0.530 0.097 0.460 135 H N -3.372 115.686 119.070 -0.020 0.000 3.037 135 H HA 0.484 nan 4.556 nan 0.000 0.336 135 H C -2.146 173.331 175.328 0.248 0.000 1.323 135 H CA -1.487 54.655 56.048 0.156 0.000 1.159 135 H CB 2.323 32.106 29.762 0.035 0.000 1.882 135 H HN 0.585 8.603 8.280 -0.438 0.000 0.535 136 C N 1.230 120.808 119.300 0.464 0.000 2.652 136 C HA 0.182 nan 4.460 nan 0.000 0.412 136 C C -1.150 173.994 174.990 0.257 0.000 1.294 136 C CA -0.335 58.869 59.018 0.310 0.000 2.127 136 C CB 0.055 27.933 27.740 0.231 0.000 2.691 136 C HN 0.038 8.594 8.230 0.544 0.000 0.615 137 A N 6.494 129.380 122.820 0.110 0.000 3.474 137 A HA 0.455 nan 4.320 nan 0.000 0.251 137 A C -3.035 174.543 177.584 -0.009 0.000 1.062 137 A CA -1.423 50.671 52.037 0.095 0.000 0.945 137 A CB 0.481 19.555 19.000 0.125 0.000 1.296 137 A HN 0.660 9.223 8.150 0.071 -0.371 0.592 138 P HA 0.300 nan 4.420 nan 0.000 0.271 138 P C -2.428 174.838 177.300 -0.056 0.000 1.226 138 P CA -1.334 61.674 63.100 -0.153 0.000 0.765 138 P CB -0.354 31.122 31.700 -0.372 0.000 0.835 139 P HA -0.289 nan 4.420 nan 0.000 0.261 139 P C 0.259 177.571 177.300 0.019 0.000 1.173 139 P CA 1.388 64.494 63.100 0.011 0.000 0.760 139 P CB -0.149 31.555 31.700 0.007 0.000 0.783 140 G N 2.650 111.475 108.800 0.042 0.000 2.268 140 G HA2 -0.273 nan 3.960 nan 0.000 0.240 140 G HA3 -0.273 nan 3.960 nan 0.000 0.240 140 G C -0.957 174.007 174.900 0.107 0.000 1.010 140 G CA 0.173 45.304 45.100 0.053 0.000 0.618 140 G HN 0.296 8.615 8.290 0.048 0.000 0.516 141 M N -4.245 115.439 119.600 0.141 0.000 3.637 141 M HA 0.440 nan 4.480 nan 0.000 0.452 141 M C -0.633 175.847 176.300 0.300 0.000 1.718 141 M CA -0.565 54.914 55.300 0.298 0.000 0.690 141 M CB 0.669 33.547 32.600 0.463 0.000 1.448 141 M HN -0.375 7.885 8.290 0.086 0.082 0.524 142 V N 3.222 123.248 119.914 0.186 0.000 2.233 142 V HA -0.193 nan 4.120 nan 0.000 0.247 142 V C -0.101 176.118 176.094 0.210 0.000 1.050 142 V CA 5.717 68.121 62.300 0.173 0.000 1.010 142 V CB -2.844 29.064 31.823 0.143 0.000 0.637 142 V HN 0.472 8.753 8.190 0.151 0.000 0.444 143 P HA -0.236 nan 4.420 nan 0.000 0.215 143 P C 0.912 178.341 177.300 0.215 0.000 1.157 143 P CA 3.046 66.223 63.100 0.129 0.000 0.874 143 P CB -0.316 31.423 31.700 0.064 0.000 0.790 144 W N -2.412 118.945 121.300 0.095 0.000 2.318 144 W HA -0.372 nan 4.660 nan 0.000 0.313 144 W C 1.481 178.102 176.519 0.168 0.000 1.221 144 W CA 3.455 60.865 57.345 0.109 0.000 1.266 144 W CB -0.532 29.043 29.460 0.191 0.000 1.150 144 W HN -0.228 8.214 8.180 0.437 0.000 0.496 145 H N -3.109 115.988 119.070 0.044 0.000 2.389 145 H HA -0.392 nan 4.556 nan 0.000 0.299 145 H C 2.550 177.846 175.328 -0.053 0.000 1.081 145 H CA 4.023 60.001 56.048 -0.116 0.000 1.345 145 H CB 0.474 30.249 29.762 0.023 0.000 1.393 145 H HN -0.710 7.932 8.280 0.604 0.000 0.520 146 V N -0.648 119.356 119.914 0.151 0.000 2.295 146 V HA -0.288 nan 4.120 nan 0.000 0.246 146 V C 2.435 178.538 176.094 0.016 0.000 1.049 146 V CA 4.616 66.960 62.300 0.073 0.000 1.024 146 V CB -0.290 31.537 31.823 0.005 0.000 0.648 146 V HN -0.340 7.975 8.190 0.207 0.000 0.447 147 V N -7.335 112.607 119.914 0.046 0.000 3.592 147 V HA 0.055 nan 4.120 nan 0.000 0.272 147 V C 0.325 176.496 176.094 0.127 0.000 1.228 147 V CA 1.940 64.288 62.300 0.081 0.000 1.173 147 V CB -1.736 30.228 31.823 0.236 0.000 0.873 147 V HN 0.042 8.278 8.190 0.077 0.000 0.476 148 S N -0.410 115.311 115.700 0.035 0.000 2.557 148 S HA 0.196 nan 4.470 nan 0.000 0.223 148 S C 0.435 175.104 174.600 0.114 0.000 0.969 148 S CA 0.728 58.962 58.200 0.057 0.000 0.927 148 S CB 0.938 63.954 63.200 -0.307 0.000 0.806 148 S HN -0.698 7.403 8.310 -0.039 0.186 0.489 149 G N -0.308 108.519 108.800 0.045 0.000 2.179 149 G HA2 -0.385 nan 3.960 nan 0.000 0.220 149 G HA3 -0.385 nan 3.960 nan 0.000 0.220 149 G C -0.787 174.118 174.900 0.008 0.000 0.990 149 G CA 0.264 45.378 45.100 0.023 0.000 0.646 149 G HN -0.264 7.941 8.290 -0.015 0.076 0.517 150 M N 3.830 123.422 119.600 -0.013 0.000 3.596 150 M HA -0.070 nan 4.480 nan 0.000 0.219 150 M C -2.588 173.872 176.300 0.266 0.000 1.471 150 M CA -0.270 55.030 55.300 -0.000 0.000 1.644 150 M CB -1.431 31.085 32.600 -0.140 0.000 1.083 150 M HN -0.466 7.807 8.290 -0.029 0.000 0.579 151 N N -2.194 116.673 118.700 0.278 0.000 2.859 151 N HA 0.691 nan 4.740 nan 0.000 0.250 151 N C -1.838 173.603 175.510 -0.115 0.000 1.341 151 N CA -0.589 52.550 53.050 0.148 0.000 0.881 151 N CB 3.309 41.820 38.487 0.041 0.000 1.516 151 N HN -0.215 8.234 8.380 0.208 0.056 0.503 152 G N -2.769 105.591 108.800 -0.734 0.000 2.772 152 G HA2 0.612 nan 3.960 nan 0.000 0.284 152 G HA3 0.612 nan 3.960 nan 0.000 0.284 152 G C -3.141 171.152 174.900 -1.013 0.000 1.217 152 G CA -0.647 43.922 45.100 -0.887 0.000 0.831 152 G HN 0.691 8.444 8.290 -0.895 0.000 0.523 153 A N -2.257 120.033 122.820 -0.884 0.000 2.610 153 A HA 1.002 nan 4.320 nan 0.000 0.291 153 A C -2.443 175.054 177.584 -0.144 0.000 1.086 153 A CA -0.662 51.117 52.037 -0.431 0.000 0.677 153 A CB 3.242 22.001 19.000 -0.402 0.000 1.278 153 A HN -0.097 7.604 8.150 -0.748 0.000 0.414 154 I N -5.587 115.020 120.570 0.061 0.000 2.892 154 I HA 1.000 nan 4.170 nan 0.000 0.306 154 I C -2.462 173.686 176.117 0.051 0.000 1.078 154 I CA -2.426 58.921 61.300 0.079 0.000 1.032 154 I CB 4.377 42.505 38.000 0.213 0.000 1.229 154 I HN 0.791 8.968 8.210 0.122 0.107 0.435 155 M N 2.809 122.406 119.600 -0.005 0.000 2.253 155 M HA 0.601 nan 4.480 nan 0.000 0.314 155 M C -2.296 174.031 176.300 0.045 0.000 1.019 155 M CA -1.370 53.940 55.300 0.017 0.000 0.932 155 M CB 3.440 35.995 32.600 -0.074 0.000 1.606 155 M HN 0.683 8.842 8.290 -0.044 0.104 0.430 156 V N 7.222 127.225 119.914 0.149 0.000 2.277 156 V HA 0.536 nan 4.120 nan 0.000 0.269 156 V C -0.921 175.270 176.094 0.161 0.000 1.036 156 V CA -1.168 61.205 62.300 0.121 0.000 0.821 156 V CB -0.583 31.356 31.823 0.192 0.000 1.052 156 V HN 1.071 9.282 8.190 0.211 0.106 0.462 157 L N 8.002 129.202 121.223 -0.038 0.000 2.417 157 L HA 0.324 nan 4.340 nan 0.000 0.268 157 L C -2.027 174.885 176.870 0.070 0.000 1.158 157 L CA -2.137 52.671 54.840 -0.053 0.000 0.819 157 L CB 0.502 42.359 42.059 -0.336 0.000 1.112 157 L HN 0.821 8.922 8.230 -0.215 0.000 0.458 158 P HA 0.105 nan 4.420 nan 0.000 0.271 158 P C 0.395 177.823 177.300 0.213 0.000 1.218 158 P CA -0.063 63.123 63.100 0.144 0.000 0.780 158 P CB 0.374 32.133 31.700 0.099 0.000 0.901 159 R N 1.931 122.545 120.500 0.189 0.000 2.159 159 R HA -0.308 nan 4.340 nan 0.000 0.237 159 R C 0.896 177.253 176.300 0.096 0.000 1.131 159 R CA 3.078 59.267 56.100 0.149 0.000 0.982 159 R CB -0.758 29.575 30.300 0.055 0.000 0.868 159 R HN 0.581 8.939 8.270 0.146 0.000 0.453 160 E N -2.800 117.465 120.200 0.110 0.000 2.419 160 E HA 0.028 nan 4.350 nan 0.000 0.190 160 E C 0.157 176.819 176.600 0.103 0.000 1.040 160 E CA -1.014 55.454 56.400 0.114 0.000 0.900 160 E CB -1.074 28.712 29.700 0.143 0.000 1.054 160 E HN -0.146 8.248 8.360 0.121 0.038 0.462 161 G N -0.357 108.470 108.800 0.046 0.000 2.782 161 G HA2 -0.372 nan 3.960 nan 0.000 0.228 161 G HA3 -0.372 nan 3.960 nan 0.000 0.228 161 G C -1.304 173.459 174.900 -0.228 0.000 1.372 161 G CA -0.350 44.689 45.100 -0.102 0.000 0.862 161 G HN -0.249 7.942 8.290 0.114 0.167 0.547 162 L N -0.025 120.970 121.223 -0.380 0.000 2.418 162 L HA 0.087 nan 4.340 nan 0.000 0.265 162 L C -0.227 176.339 176.870 -0.507 0.000 1.143 162 L CA 0.075 54.651 54.840 -0.440 0.000 0.809 162 L CB 0.550 42.341 42.059 -0.447 0.000 1.124 162 L HN 0.345 8.375 8.230 -0.333 0.000 0.456 163 H N -0.714 118.309 119.070 -0.077 0.000 2.980 163 H HA 0.483 nan 4.556 nan 0.000 0.367 163 H C -1.704 173.599 175.328 -0.043 0.000 1.206 163 H CA -1.471 54.531 56.048 -0.078 0.000 1.126 163 H CB 4.414 34.148 29.762 -0.046 0.000 1.838 163 H HN -0.192 8.127 8.280 0.065 0.000 0.552 164 D N 0.209 120.566 120.400 -0.072 0.000 2.478 164 D HA 0.060 nan 4.640 nan 0.000 0.274 164 D C 1.780 178.072 176.300 -0.014 0.000 1.234 164 D CA -1.581 52.305 54.000 -0.190 0.000 1.069 164 D CB 1.169 41.727 40.800 -0.402 0.000 1.113 164 D HN 0.156 8.478 8.370 -0.079 0.000 0.571 165 G N -3.222 105.571 108.800 -0.012 0.000 2.475 165 G HA2 -0.346 nan 3.960 nan 0.000 0.220 165 G HA3 -0.346 nan 3.960 nan 0.000 0.220 165 G C 0.404 175.313 174.900 0.015 0.000 1.125 165 G CA 1.984 47.093 45.100 0.015 0.000 0.755 165 G HN 0.329 8.609 8.290 -0.018 0.000 0.565 166 K N 1.413 121.816 120.400 0.005 0.000 3.109 166 K HA 0.168 nan 4.320 nan 0.000 0.214 166 K C 0.022 176.616 176.600 -0.010 0.000 1.196 166 K CA -1.389 54.897 56.287 -0.002 0.000 1.115 166 K CB 0.058 32.558 32.500 -0.001 0.000 1.103 166 K HN -0.709 7.686 8.250 0.000 -0.144 0.467 167 G N 0.945 109.737 108.800 -0.014 0.000 2.196 167 G HA2 -0.373 nan 3.960 nan 0.000 0.268 167 G HA3 -0.373 nan 3.960 nan 0.000 0.268 167 G C -0.119 174.821 174.900 0.067 0.000 0.975 167 G CA 0.861 45.926 45.100 -0.057 0.000 0.648 167 G HN -0.368 7.863 8.290 0.000 0.059 0.538 168 K N 1.962 122.404 120.400 0.070 0.000 2.349 168 K HA 0.019 nan 4.320 nan 0.000 0.288 168 K C -0.798 175.832 176.600 0.049 0.000 1.058 168 K CA -0.930 55.393 56.287 0.060 0.000 0.953 168 K CB 0.416 32.903 32.500 -0.023 0.000 0.997 168 K HN -0.431 7.956 8.250 0.020 -0.125 0.477 169 A N 4.652 127.492 122.820 0.034 0.000 2.531 169 A HA 0.039 nan 4.320 nan 0.000 0.236 169 A C -0.687 176.703 177.584 -0.323 0.000 1.062 169 A CA 0.525 52.375 52.037 -0.311 0.000 0.760 169 A CB 0.426 19.274 19.000 -0.254 0.000 0.995 169 A HN 0.416 8.618 8.150 0.086 0.000 0.501 170 L N 4.040 125.007 121.223 -0.428 0.000 2.342 170 L HA 0.148 nan 4.340 nan 0.000 0.276 170 L C -1.132 175.634 176.870 -0.174 0.000 0.997 170 L CA -0.620 53.946 54.840 -0.458 0.000 0.838 170 L CB 1.530 43.084 42.059 -0.841 0.000 1.224 170 L HN -0.078 7.729 8.230 -0.530 0.105 0.416 171 T N 5.624 120.198 114.554 0.034 0.000 2.770 171 T HA 0.387 nan 4.350 nan 0.000 0.283 171 T C -0.770 174.072 174.700 0.237 0.000 0.988 171 T CA -0.971 61.136 62.100 0.011 0.000 0.957 171 T CB 0.911 69.727 68.868 -0.086 0.000 0.930 171 T HN 0.187 8.462 8.240 0.058 0.000 0.443 172 Y N 3.093 123.527 120.300 0.223 0.000 2.335 172 Y HA 0.299 nan 4.550 nan 0.000 0.323 172 Y C -1.390 174.493 175.900 -0.029 0.000 1.224 172 Y CA -1.900 56.202 58.100 0.003 0.000 1.241 172 Y CB 0.898 39.306 38.460 -0.085 0.000 1.235 172 Y HN 0.007 8.281 8.280 -0.483 -0.283 0.492 173 D N 1.638 122.116 120.400 0.130 0.000 2.240 173 D HA 0.021 nan 4.640 nan 0.000 0.206 173 D C 0.394 176.762 176.300 0.113 0.000 0.963 173 D CA 1.958 56.002 54.000 0.073 0.000 0.863 173 D CB 1.545 42.367 40.800 0.037 0.000 0.973 173 D HN 0.635 8.927 8.370 0.073 0.122 0.501 174 K N -2.637 117.843 120.400 0.133 0.000 2.495 174 K HA 0.414 nan 4.320 nan 0.000 0.268 174 K C -2.164 174.370 176.600 -0.110 0.000 1.008 174 K CA -1.484 54.802 56.287 -0.001 0.000 0.882 174 K CB 4.759 37.177 32.500 -0.137 0.000 1.443 174 K HN -0.501 7.828 8.250 0.132 0.000 0.447 175 I N -0.766 119.626 120.570 -0.295 0.000 2.644 175 I HA 0.551 nan 4.170 nan 0.000 0.291 175 I C -2.735 173.165 176.117 -0.361 0.000 1.180 175 I CA -0.800 60.282 61.300 -0.364 0.000 1.040 175 I CB 2.606 40.330 38.000 -0.459 0.000 1.255 175 I HN -0.062 7.945 8.210 -0.338 0.000 0.422 176 Y N 4.240 124.490 120.300 -0.083 0.000 2.536 176 Y HA 0.447 nan 4.550 nan 0.000 0.347 176 Y C -2.251 173.620 175.900 -0.049 0.000 1.000 176 Y CA -2.221 55.813 58.100 -0.111 0.000 1.051 176 Y CB 4.067 42.419 38.460 -0.179 0.000 1.259 176 Y HN 0.441 8.743 8.280 0.037 0.000 0.468 177 Y N 2.620 122.907 120.300 -0.021 0.000 2.345 177 Y HA 0.510 nan 4.550 nan 0.000 0.331 177 Y C -1.758 174.033 175.900 -0.181 0.000 0.959 177 Y CA -2.179 55.866 58.100 -0.091 0.000 1.204 177 Y CB 1.061 39.481 38.460 -0.067 0.000 1.135 177 Y HN 0.259 8.511 8.280 0.149 0.117 0.477 178 V N 10.041 129.638 119.914 -0.528 0.000 2.328 178 V HA 0.233 nan 4.120 nan 0.000 0.278 178 V C -1.438 174.073 176.094 -0.971 0.000 1.021 178 V CA -1.298 60.515 62.300 -0.813 0.000 0.838 178 V CB 0.919 32.190 31.823 -0.919 0.000 0.999 178 V HN 0.911 8.865 8.190 -0.222 0.103 0.447 179 G N 6.644 114.885 108.800 -0.931 0.000 2.335 179 G HA2 0.406 nan 3.960 nan 0.000 0.316 179 G HA3 0.406 nan 3.960 nan 0.000 0.316 179 G C -2.541 172.206 174.900 -0.255 0.000 1.129 179 G CA -1.392 43.353 45.100 -0.592 0.000 0.899 179 G HN 0.238 8.019 8.290 -0.849 0.000 0.448 180 E N 5.025 125.181 120.200 -0.073 0.000 2.175 180 E HA 0.432 nan 4.350 nan 0.000 0.278 180 E C -2.550 174.032 176.600 -0.030 0.000 0.969 180 E CA -1.483 54.998 56.400 0.137 0.000 0.796 180 E CB 2.681 32.628 29.700 0.411 0.000 1.104 180 E HN 0.263 8.597 8.360 -0.043 0.000 0.395 181 Q N 5.803 125.519 119.800 -0.140 0.000 2.330 181 Q HA 0.280 nan 4.340 nan 0.000 0.269 181 Q C -2.093 173.641 176.000 -0.443 0.000 1.022 181 Q CA -2.122 53.463 55.803 -0.363 0.000 0.796 181 Q CB 3.525 31.893 28.738 -0.617 0.000 1.271 181 Q HN 0.847 8.950 8.270 -0.098 0.108 0.450 182 D N 4.707 124.881 120.400 -0.376 0.000 2.274 182 D HA 0.290 nan 4.640 nan 0.000 0.239 182 D C -1.125 174.911 176.300 -0.440 0.000 1.104 182 D CA -1.069 52.733 54.000 -0.330 0.000 0.840 182 D CB 0.081 40.794 40.800 -0.144 0.000 1.100 182 D HN 0.095 8.284 8.370 -0.301 0.000 0.477 183 F N 1.994 121.768 119.950 -0.294 0.000 2.470 183 F HA 0.281 nan 4.527 nan 0.000 0.329 183 F C -1.273 174.243 175.800 -0.474 0.000 1.072 183 F CA -1.059 56.810 58.000 -0.218 0.000 0.989 183 F CB 3.999 42.894 39.000 -0.175 0.000 1.193 183 F HN 0.464 8.543 8.300 -0.189 0.107 0.481 184 Y N 0.361 120.843 120.300 0.302 0.000 2.787 184 Y HA 0.171 nan 4.550 nan 0.000 0.352 184 Y C -1.797 174.227 175.900 0.207 0.000 1.027 184 Y CA -1.173 57.057 58.100 0.216 0.000 1.219 184 Y CB -0.625 37.925 38.460 0.150 0.000 1.110 184 Y HN 0.464 9.071 8.280 0.544 0.000 0.614 185 V N 3.692 123.782 119.914 0.293 0.000 2.406 185 V HA 0.141 nan 4.120 nan 0.000 0.272 185 V C -1.376 174.962 176.094 0.406 0.000 1.043 185 V CA -3.339 59.128 62.300 0.279 0.000 0.915 185 V CB -0.540 31.315 31.823 0.054 0.000 0.988 185 V HN -0.109 8.253 8.190 0.287 0.000 0.466 186 P HA 0.084 nan 4.420 nan 0.000 0.269 186 P C -1.980 175.488 177.300 0.279 0.000 1.215 186 P CA -0.110 63.170 63.100 0.299 0.000 0.780 186 P CB 0.712 32.613 31.700 0.335 0.000 0.898 187 R N -0.829 119.752 120.500 0.136 0.000 2.837 187 R HA 0.746 nan 4.340 nan 0.000 0.271 187 R C -1.050 175.255 176.300 0.008 0.000 0.993 187 R CA -1.464 54.641 56.100 0.009 0.000 0.931 187 R CB 4.029 34.242 30.300 -0.145 0.000 1.206 187 R HN 0.023 8.365 8.270 0.120 0.000 0.474 188 D N 1.388 121.773 120.400 -0.024 0.000 2.478 188 D HA 0.107 nan 4.640 nan 0.000 0.269 188 D C 1.416 177.700 176.300 -0.027 0.000 1.232 188 D CA -1.463 52.527 54.000 -0.017 0.000 1.059 188 D CB 0.599 41.384 40.800 -0.026 0.000 1.104 188 D HN 0.464 8.701 8.370 -0.049 0.103 0.566 189 E N -2.672 117.516 120.200 -0.019 0.000 2.219 189 E HA -0.366 nan 4.350 nan 0.000 0.198 189 E C 0.397 176.978 176.600 -0.031 0.000 0.998 189 E CA 2.828 59.216 56.400 -0.020 0.000 0.818 189 E CB -0.528 29.164 29.700 -0.014 0.000 0.741 189 E HN 0.432 8.785 8.360 -0.013 0.000 0.477 190 N N -2.092 116.585 118.700 -0.039 0.000 2.398 190 N HA 0.019 nan 4.740 nan 0.000 0.188 190 N C -0.031 175.437 175.510 -0.070 0.000 1.122 190 N CA 0.243 53.265 53.050 -0.046 0.000 0.866 190 N CB 0.601 39.064 38.487 -0.041 0.000 0.970 190 N HN -0.516 7.963 8.380 -0.036 -0.121 0.462 191 G N -0.862 107.883 108.800 -0.091 0.000 2.143 191 G HA2 -0.476 nan 3.960 nan 0.000 0.249 191 G HA3 -0.476 nan 3.960 nan 0.000 0.249 191 G C -0.880 173.884 174.900 -0.227 0.000 0.981 191 G CA 0.515 45.526 45.100 -0.149 0.000 0.665 191 G HN 0.284 8.373 8.290 -0.075 0.156 0.528 192 K N 0.730 121.033 120.400 -0.162 0.000 2.172 192 K HA 0.263 nan 4.320 nan 0.000 0.276 192 K C -0.130 176.386 176.600 -0.141 0.000 1.013 192 K CA -1.501 54.693 56.287 -0.154 0.000 0.913 192 K CB 1.098 33.562 32.500 -0.061 0.000 1.055 192 K HN -0.495 7.936 8.250 -0.109 -0.246 0.461 193 Y N 1.729 122.038 120.300 0.015 0.000 2.683 193 Y HA -0.205 nan 4.550 nan 0.000 0.340 193 Y C 0.400 176.293 175.900 -0.011 0.000 1.245 193 Y CA 1.781 59.899 58.100 0.030 0.000 1.485 193 Y CB 0.483 38.972 38.460 0.048 0.000 1.328 193 Y HN 0.260 8.462 8.280 -0.129 0.000 0.603 194 K N 3.278 123.771 120.400 0.156 0.000 2.098 194 K HA 0.159 nan 4.320 nan 0.000 0.258 194 K C -0.972 175.528 176.600 -0.166 0.000 0.973 194 K CA -0.979 55.263 56.287 -0.075 0.000 0.898 194 K CB 1.425 33.815 32.500 -0.183 0.000 1.057 194 K HN 0.130 8.541 8.250 0.267 0.000 0.447 195 K N 1.053 121.265 120.400 -0.314 0.000 2.207 195 K HA 0.270 nan 4.320 nan 0.000 0.255 195 K C -0.525 175.823 176.600 -0.421 0.000 0.941 195 K CA -0.605 55.555 56.287 -0.210 0.000 0.825 195 K CB 1.751 34.202 32.500 -0.082 0.000 1.119 195 K HN 0.135 8.204 8.250 -0.302 0.000 0.430 196 Y N 1.295 121.712 120.300 0.195 0.000 2.536 196 Y HA 0.204 nan 4.550 nan 0.000 0.347 196 Y C 0.970 177.021 175.900 0.253 0.000 1.000 196 Y CA -1.024 57.188 58.100 0.186 0.000 1.051 196 Y CB 2.205 40.743 38.460 0.131 0.000 1.259 196 Y HN 0.459 8.968 8.280 0.381 0.000 0.468 197 E N 3.165 123.526 120.200 0.269 0.000 2.015 197 E HA -0.150 nan 4.350 nan 0.000 0.191 197 E C -0.490 176.208 176.600 0.163 0.000 0.991 197 E CA 1.707 58.219 56.400 0.187 0.000 0.802 197 E CB 0.566 30.333 29.700 0.111 0.000 0.759 197 E HN 0.531 9.041 8.360 0.249 0.000 0.447 198 A N -2.813 120.008 122.820 0.002 0.000 2.350 198 A HA 0.481 nan 4.320 nan 0.000 0.318 198 A C -1.904 175.412 177.584 -0.448 0.000 1.132 198 A CA -2.696 49.261 52.037 -0.134 0.000 0.811 198 A CB 0.616 19.603 19.000 -0.022 0.000 1.313 198 A HN -0.583 7.857 8.150 0.034 -0.270 0.454 199 P HA -0.232 nan 4.420 nan 0.000 0.215 199 P C 1.458 178.813 177.300 0.093 0.000 1.157 199 P CA 2.642 65.602 63.100 -0.232 0.000 0.874 199 P CB 0.347 32.050 31.700 0.004 0.000 0.790 200 G N -4.167 104.700 108.800 0.112 0.000 2.475 200 G HA2 -0.359 nan 3.960 nan 0.000 0.220 200 G HA3 -0.359 nan 3.960 nan 0.000 0.220 200 G C 1.417 176.276 174.900 -0.067 0.000 1.125 200 G CA 1.868 46.994 45.100 0.043 0.000 0.755 200 G HN 0.618 8.953 8.290 0.074 0.000 0.565 201 D N 2.097 122.454 120.400 -0.070 0.000 2.218 201 D HA -0.204 nan 4.640 nan 0.000 0.204 201 D C 0.750 176.900 176.300 -0.250 0.000 0.976 201 D CA 2.458 56.431 54.000 -0.046 0.000 0.853 201 D CB -0.555 40.309 40.800 0.106 0.000 0.939 201 D HN -0.535 7.673 8.370 -0.067 0.122 0.481 202 A N -2.777 119.719 122.820 -0.540 0.000 2.178 202 A HA 0.029 nan 4.320 nan 0.000 0.211 202 A C 0.810 178.111 177.584 -0.472 0.000 1.157 202 A CA 0.926 52.331 52.037 -1.054 0.000 0.780 202 A CB -0.058 18.319 19.000 -1.037 0.000 0.828 202 A HN -0.280 7.531 8.150 -0.332 0.141 0.476 203 Y N 0.692 120.701 120.300 -0.485 0.000 2.040 203 Y HA -0.638 nan 4.550 nan 0.000 0.275 203 Y C 0.924 176.551 175.900 -0.455 0.000 1.171 203 Y CA 4.746 62.421 58.100 -0.707 0.000 1.123 203 Y CB 0.011 37.926 38.460 -0.908 0.000 0.963 203 Y HN -0.425 7.562 8.280 -0.207 0.168 0.493 204 E N -1.926 118.174 120.200 -0.167 0.000 2.038 204 E HA -0.466 nan 4.350 nan 0.000 0.195 204 E C 2.112 178.621 176.600 -0.152 0.000 1.000 204 E CA 3.470 59.795 56.400 -0.125 0.000 0.803 204 E CB -0.541 29.147 29.700 -0.021 0.000 0.750 204 E HN 0.298 8.619 8.360 -0.064 0.000 0.448 205 D N -1.847 118.493 120.400 -0.101 0.000 2.144 205 D HA -0.255 nan 4.640 nan 0.000 0.199 205 D C 2.478 178.755 176.300 -0.038 0.000 0.984 205 D CA 2.803 56.793 54.000 -0.017 0.000 0.834 205 D CB -0.437 40.428 40.800 0.109 0.000 0.955 205 D HN 0.235 8.544 8.370 -0.102 0.000 0.465 206 T N 3.338 117.817 114.554 -0.125 0.000 2.708 206 T HA -0.216 nan 4.350 nan 0.000 0.266 206 T C 2.126 176.746 174.700 -0.133 0.000 1.037 206 T CA 4.521 66.582 62.100 -0.066 0.000 1.146 206 T CB -0.194 68.652 68.868 -0.037 0.000 0.865 206 T HN -0.067 8.035 8.240 -0.216 0.009 0.435 207 V N 2.080 121.804 119.914 -0.317 0.000 2.407 207 V HA -0.492 nan 4.120 nan 0.000 0.248 207 V C 1.548 177.547 176.094 -0.158 0.000 1.055 207 V CA 4.711 66.829 62.300 -0.303 0.000 1.049 207 V CB -1.119 30.450 31.823 -0.423 0.000 0.662 207 V HN 0.006 7.924 8.190 -0.453 0.000 0.455 208 K N -1.099 119.240 120.400 -0.103 0.000 2.097 208 K HA -0.366 nan 4.320 nan 0.000 0.206 208 K C 2.418 179.016 176.600 -0.003 0.000 1.049 208 K CA 3.391 59.653 56.287 -0.041 0.000 0.933 208 K CB -0.377 32.114 32.500 -0.015 0.000 0.717 208 K HN -0.581 7.590 8.250 -0.119 0.008 0.442 209 V N -0.597 119.338 119.914 0.034 0.000 2.358 209 V HA -0.313 nan 4.120 nan 0.000 0.246 209 V C 2.659 178.818 176.094 0.107 0.000 1.047 209 V CA 3.644 66.019 62.300 0.125 0.000 1.035 209 V CB -0.590 31.370 31.823 0.228 0.000 0.658 209 V HN -0.646 7.467 8.190 0.022 0.091 0.452 210 M N -0.438 119.108 119.600 -0.090 0.000 2.108 210 M HA -0.437 nan 4.480 nan 0.000 0.261 210 M C 2.536 178.700 176.300 -0.226 0.000 1.066 210 M CA 4.258 59.295 55.300 -0.438 0.000 1.107 210 M CB -0.320 31.990 32.600 -0.484 0.000 1.356 210 M HN 0.130 8.295 8.290 -0.081 0.077 0.406 211 R N -2.453 117.978 120.500 -0.114 0.000 2.241 211 R HA -0.216 nan 4.340 nan 0.000 0.224 211 R C 1.377 177.671 176.300 -0.011 0.000 1.101 211 R CA 2.631 58.695 56.100 -0.060 0.000 0.995 211 R CB -0.332 29.940 30.300 -0.045 0.000 0.870 211 R HN 0.041 8.247 8.270 -0.106 0.000 0.463 212 T N -5.336 109.233 114.554 0.025 0.000 3.072 212 T HA -0.053 nan 4.350 nan 0.000 0.266 212 T C 0.699 175.448 174.700 0.082 0.000 1.127 212 T CA 0.458 62.593 62.100 0.058 0.000 1.107 212 T CB 0.045 68.964 68.868 0.085 0.000 0.910 212 T HN -0.464 7.638 8.240 0.030 0.156 0.513 213 L N -2.416 118.862 121.223 0.092 0.000 4.179 213 L HA -0.466 nan 4.340 nan 0.000 0.418 213 L C -1.333 175.664 176.870 0.212 0.000 1.168 213 L CA 0.653 55.572 54.840 0.132 0.000 0.972 213 L CB -2.347 39.756 42.059 0.073 0.000 2.005 213 L HN -0.178 7.892 8.230 0.047 0.189 0.935 214 T N 1.044 115.752 114.554 0.256 0.000 2.912 214 T HA 0.410 nan 4.350 nan 0.000 0.326 214 T C -2.273 172.513 174.700 0.143 0.000 1.080 214 T CA -1.976 60.224 62.100 0.167 0.000 1.000 214 T CB 0.975 69.903 68.868 0.099 0.000 1.008 214 T HN -0.661 7.694 8.240 0.271 0.047 0.473 215 P HA 0.146 nan 4.420 nan 0.000 0.272 215 P C -0.248 176.945 177.300 -0.178 0.000 1.223 215 P CA -0.516 62.295 63.100 -0.481 0.000 0.784 215 P CB 0.939 32.269 31.700 -0.616 0.000 0.923 216 T N -4.120 110.375 114.554 -0.097 0.000 3.014 216 T HA -0.053 nan 4.350 nan 0.000 0.263 216 T C 0.500 175.101 174.700 -0.166 0.000 1.078 216 T CA 0.928 63.041 62.100 0.022 0.000 1.135 216 T CB 0.663 69.707 68.868 0.293 0.000 0.895 216 T HN 0.273 8.412 8.240 -0.168 0.000 0.480 217 H N -1.196 117.814 119.070 -0.099 0.000 2.851 217 H HA 0.384 nan 4.556 nan 0.000 0.372 217 H C -2.035 173.214 175.328 -0.131 0.000 1.158 217 H CA -0.835 55.166 56.048 -0.078 0.000 1.159 217 H CB 3.754 33.516 29.762 -0.000 0.000 1.757 217 H HN -0.632 7.662 8.280 0.061 0.023 0.546 218 V N 2.920 122.804 119.914 -0.050 0.000 2.462 218 V HA 0.506 nan 4.120 nan 0.000 0.288 218 V C -1.453 174.502 176.094 -0.232 0.000 1.020 218 V CA -0.541 61.662 62.300 -0.162 0.000 0.857 218 V CB 0.675 32.382 31.823 -0.193 0.000 1.013 218 V HN -0.016 8.027 8.190 -0.064 0.109 0.431 219 V N 1.014 120.808 119.914 -0.200 0.000 3.046 219 V HA 0.751 nan 4.120 nan 0.000 0.316 219 V C -1.665 174.330 176.094 -0.165 0.000 1.104 219 V CA -3.319 58.844 62.300 -0.229 0.000 1.006 219 V CB 3.555 35.360 31.823 -0.030 0.000 1.058 219 V HN 0.707 8.790 8.190 -0.179 0.000 0.440 220 F N 0.630 120.511 119.950 -0.115 0.000 2.443 220 F HA 0.529 nan 4.527 nan 0.000 0.335 220 F C 0.569 176.270 175.800 -0.166 0.000 1.104 220 F CA -3.457 54.441 58.000 -0.170 0.000 1.013 220 F CB 1.572 40.472 39.000 -0.166 0.000 1.136 220 F HN 0.021 8.217 8.300 -0.174 0.000 0.470 221 N N 3.671 122.365 118.700 -0.011 0.000 2.735 221 N HA -0.439 nan 4.740 nan 0.000 0.248 221 N C 0.089 175.593 175.510 -0.010 0.000 1.083 221 N CA 0.972 53.983 53.050 -0.065 0.000 0.703 221 N CB -0.386 38.047 38.487 -0.090 0.000 1.005 221 N HN 0.638 8.979 8.380 -0.066 0.000 0.550 222 G N -6.236 102.579 108.800 0.025 0.000 2.234 222 G HA2 -0.368 nan 3.960 nan 0.000 0.260 222 G HA3 -0.368 nan 3.960 nan 0.000 0.260 222 G C -1.334 173.626 174.900 0.101 0.000 0.987 222 G CA 0.460 45.620 45.100 0.100 0.000 0.625 222 G HN 0.361 8.631 8.290 0.005 0.023 0.532 223 A N -2.115 120.726 122.820 0.036 0.000 2.612 223 A HA 0.261 nan 4.320 nan 0.000 0.293 223 A C -1.697 175.869 177.584 -0.029 0.000 1.075 223 A CA -0.751 51.282 52.037 -0.005 0.000 0.680 223 A CB 2.203 21.181 19.000 -0.036 0.000 1.279 223 A HN -0.761 7.344 8.150 0.018 0.057 0.411 224 V N 1.295 121.190 119.914 -0.032 0.000 2.599 224 V HA -0.232 nan 4.120 nan 0.000 0.300 224 V C 0.624 176.681 176.094 -0.062 0.000 1.034 224 V CA 1.440 63.706 62.300 -0.056 0.000 1.115 224 V CB -1.036 30.773 31.823 -0.022 0.000 0.934 224 V HN 0.330 8.506 8.190 -0.023 0.000 0.485 225 G N 4.710 113.455 108.800 -0.092 0.000 2.155 225 G HA2 -0.360 nan 3.960 nan 0.000 0.257 225 G HA3 -0.360 nan 3.960 nan 0.000 0.257 225 G C 0.358 175.213 174.900 -0.076 0.000 0.983 225 G CA 0.456 45.501 45.100 -0.093 0.000 0.676 225 G HN 0.707 8.921 8.290 -0.125 0.000 0.528 226 A N 1.089 123.874 122.820 -0.058 0.000 1.978 226 A HA -0.197 nan 4.320 nan 0.000 0.220 226 A C -0.065 177.479 177.584 -0.067 0.000 1.170 226 A CA 2.734 54.744 52.037 -0.046 0.000 0.636 226 A CB -0.140 18.842 19.000 -0.030 0.000 0.810 226 A HN -0.224 7.843 8.150 -0.056 0.050 0.448 227 L N -3.984 117.187 121.223 -0.086 0.000 3.154 227 L HA 0.330 nan 4.340 nan 0.000 0.266 227 L C -1.195 175.576 176.870 -0.166 0.000 1.300 227 L CA -1.733 53.021 54.840 -0.143 0.000 1.028 227 L CB -0.743 41.211 42.059 -0.176 0.000 1.412 227 L HN -0.129 8.034 8.230 -0.064 0.028 0.564 228 T N -6.076 108.387 114.554 -0.152 0.000 2.888 228 T HA 0.620 nan 4.350 nan 0.000 0.288 228 T C 1.084 175.786 174.700 0.004 0.000 1.063 228 T CA -2.432 59.559 62.100 -0.182 0.000 1.010 228 T CB 3.427 72.049 68.868 -0.409 0.000 1.214 228 T HN -0.296 7.810 8.240 -0.111 0.067 0.533 229 G N 1.515 110.410 108.800 0.158 0.000 2.629 229 G HA2 -0.510 nan 3.960 nan 0.000 0.313 229 G HA3 -0.510 nan 3.960 nan 0.000 0.313 229 G C 0.358 175.307 174.900 0.081 0.000 1.217 229 G CA 1.821 46.998 45.100 0.127 0.000 0.994 229 G HN -0.202 8.314 8.290 0.377 0.000 0.549 230 D N 4.970 125.401 120.400 0.052 0.000 2.350 230 D HA -0.042 nan 4.640 nan 0.000 0.216 230 D C 0.899 177.222 176.300 0.039 0.000 0.968 230 D CA 1.762 55.789 54.000 0.045 0.000 0.894 230 D CB -0.522 40.301 40.800 0.038 0.000 0.909 230 D HN 0.457 8.855 8.370 0.047 0.000 0.520 231 K N -2.133 118.278 120.400 0.020 0.000 2.440 231 K HA 0.158 nan 4.320 nan 0.000 0.206 231 K C -0.662 175.895 176.600 -0.071 0.000 1.025 231 K CA -1.041 55.245 56.287 -0.002 0.000 1.135 231 K CB 0.579 33.074 32.500 -0.008 0.000 0.856 231 K HN -0.426 7.702 8.250 0.017 0.132 0.502 232 A N -0.283 122.507 122.820 -0.050 0.000 2.445 232 A HA 0.085 nan 4.320 nan 0.000 0.242 232 A C 0.174 177.603 177.584 -0.258 0.000 1.075 232 A CA 0.203 52.171 52.037 -0.116 0.000 0.777 232 A CB 0.783 19.804 19.000 0.035 0.000 1.013 232 A HN -0.557 7.428 8.150 0.004 0.168 0.493 233 M N 1.307 120.547 119.600 -0.599 0.000 2.198 233 M HA 0.107 nan 4.480 nan 0.000 0.315 233 M C 0.075 176.119 176.300 -0.428 0.000 1.134 233 M CA 0.977 55.746 55.300 -0.885 0.000 1.171 233 M CB 1.259 32.647 32.600 -2.020 0.000 1.413 233 M HN -0.149 7.725 8.290 -0.694 0.000 0.467 234 T N -5.625 108.886 114.554 -0.072 0.000 2.906 234 T HA 0.951 nan 4.350 nan 0.000 0.295 234 T C -1.677 173.127 174.700 0.174 0.000 1.075 234 T CA -2.330 59.825 62.100 0.092 0.000 1.005 234 T CB 3.280 72.212 68.868 0.107 0.000 1.136 234 T HN 0.367 8.680 8.240 0.122 0.000 0.498 235 A N 0.757 123.573 122.820 -0.007 0.000 2.511 235 A HA 0.764 nan 4.320 nan 0.000 0.293 235 A C -3.112 174.379 177.584 -0.155 0.000 1.098 235 A CA -0.183 51.774 52.037 -0.134 0.000 0.643 235 A CB 3.091 21.777 19.000 -0.523 0.000 1.302 235 A HN 0.385 8.516 8.150 -0.031 0.000 0.446 236 A N -2.775 119.978 122.820 -0.111 0.000 2.498 236 A HA 0.785 nan 4.320 nan 0.000 0.298 236 A C -1.181 176.406 177.584 0.005 0.000 1.075 236 A CA -2.047 49.969 52.037 -0.034 0.000 0.714 236 A CB 2.640 21.645 19.000 0.010 0.000 1.299 236 A HN -0.141 8.081 8.150 -0.082 -0.121 0.407 237 V N 0.407 120.349 119.914 0.047 0.000 2.644 237 V HA -0.393 nan 4.120 nan 0.000 0.305 237 V C 1.057 177.182 176.094 0.051 0.000 1.053 237 V CA 2.761 65.108 62.300 0.077 0.000 1.186 237 V CB -1.440 30.425 31.823 0.070 0.000 0.895 237 V HN 0.321 8.540 8.190 0.049 0.000 0.490 238 G N 7.149 115.974 108.800 0.041 0.000 2.217 238 G HA2 -0.440 nan 3.960 nan 0.000 0.246 238 G HA3 -0.440 nan 3.960 nan 0.000 0.246 238 G C -0.898 174.015 174.900 0.022 0.000 0.990 238 G CA -0.289 44.821 45.100 0.017 0.000 0.627 238 G HN 0.811 9.012 8.290 0.044 0.116 0.522 239 E N 1.899 122.128 120.200 0.048 0.000 2.313 239 E HA 0.029 nan 4.350 nan 0.000 0.276 239 E C -1.212 175.410 176.600 0.036 0.000 1.031 239 E CA -0.323 56.107 56.400 0.051 0.000 0.857 239 E CB 1.269 31.006 29.700 0.062 0.000 1.040 239 E HN -0.256 8.065 8.360 0.069 0.081 0.408 240 K N 4.317 124.701 120.400 -0.027 0.000 2.234 240 K HA 0.509 nan 4.320 nan 0.000 0.277 240 K C -1.275 175.190 176.600 -0.226 0.000 1.038 240 K CA -0.579 55.583 56.287 -0.208 0.000 0.888 240 K CB 1.147 33.543 32.500 -0.173 0.000 1.091 240 K HN 0.207 8.810 8.250 -0.002 -0.354 0.467 241 V N 5.231 124.982 119.914 -0.272 0.000 2.555 241 V HA 0.671 nan 4.120 nan 0.000 0.302 241 V C -1.824 174.129 176.094 -0.235 0.000 1.038 241 V CA -1.367 60.870 62.300 -0.106 0.000 0.887 241 V CB 2.678 34.635 31.823 0.223 0.000 0.991 241 V HN 0.954 8.945 8.190 -0.331 0.000 0.434 242 L N 6.841 127.926 121.223 -0.229 0.000 2.296 242 L HA 0.810 nan 4.340 nan 0.000 0.286 242 L C -2.075 174.763 176.870 -0.053 0.000 1.023 242 L CA -1.158 53.571 54.840 -0.185 0.000 0.812 242 L CB 3.172 44.933 42.059 -0.496 0.000 1.223 242 L HN 0.457 8.535 8.230 -0.254 0.000 0.421 243 I N 7.396 128.015 120.570 0.080 0.000 2.354 243 I HA 0.388 nan 4.170 nan 0.000 0.286 243 I C -1.339 174.884 176.117 0.176 0.000 1.007 243 I CA -1.101 60.274 61.300 0.124 0.000 1.167 243 I CB 1.163 39.223 38.000 0.101 0.000 1.320 243 I HN 0.819 9.101 8.210 0.121 0.000 0.458 244 V N 7.922 127.931 119.914 0.158 0.000 2.465 244 V HA 0.439 nan 4.120 nan 0.000 0.279 244 V C -1.898 174.385 176.094 0.315 0.000 1.045 244 V CA -1.063 61.368 62.300 0.219 0.000 0.938 244 V CB 0.384 32.287 31.823 0.134 0.000 0.986 244 V HN 0.995 9.261 8.190 0.127 0.000 0.467 245 H N 8.637 127.846 119.070 0.232 0.000 2.679 245 H HA 0.776 nan 4.556 nan 0.000 0.360 245 H C -2.082 173.348 175.328 0.170 0.000 1.105 245 H CA -1.996 54.159 56.048 0.179 0.000 1.196 245 H CB 3.441 33.334 29.762 0.219 0.000 1.636 245 H HN 0.835 9.341 8.280 0.376 0.000 0.531 246 S N 3.107 119.033 115.700 0.376 0.000 2.595 246 S HA 0.696 nan 4.470 nan 0.000 0.281 246 S C -2.126 172.592 174.600 0.196 0.000 1.117 246 S CA -1.057 57.298 58.200 0.258 0.000 0.873 246 S CB 3.462 66.791 63.200 0.216 0.000 1.108 246 S HN 0.284 8.695 8.310 0.169 0.000 0.477 247 Q N 1.058 120.914 119.800 0.094 0.000 2.406 247 Q HA 0.336 nan 4.340 nan 0.000 0.244 247 Q C -0.872 175.122 176.000 -0.010 0.000 0.884 247 Q CA -0.203 55.621 55.803 0.035 0.000 0.813 247 Q CB 3.185 31.935 28.738 0.019 0.000 1.368 247 Q HN 0.081 8.394 8.270 0.071 0.000 0.439 248 A N 7.786 130.577 122.820 -0.048 0.000 2.167 248 A HA -0.070 nan 4.320 nan 0.000 0.214 248 A C 0.324 177.839 177.584 -0.116 0.000 1.151 248 A CA 2.021 53.996 52.037 -0.102 0.000 0.735 248 A CB 0.161 19.068 19.000 -0.154 0.000 0.802 248 A HN 0.786 8.905 8.150 -0.051 0.000 0.467 249 N N -4.628 114.034 118.700 -0.062 0.000 2.149 249 N HA 0.072 nan 4.740 nan 0.000 0.229 249 N C -1.284 174.228 175.510 0.002 0.000 1.284 249 N CA 0.547 53.575 53.050 -0.037 0.000 0.864 249 N CB 3.273 41.749 38.487 -0.019 0.000 1.169 249 N HN -0.194 8.423 8.380 -0.047 -0.266 0.478 250 R N -0.511 119.988 120.500 -0.001 0.000 2.740 250 R HA 0.162 nan 4.340 nan 0.000 0.273 250 R C -1.907 174.369 176.300 -0.040 0.000 0.998 250 R CA -1.064 55.041 56.100 0.009 0.000 0.900 250 R CB 2.553 32.877 30.300 0.041 0.000 1.223 250 R HN -0.530 8.016 8.270 -0.017 -0.286 0.466 251 D N 0.530 120.901 120.400 -0.047 0.000 2.368 251 D HA 0.084 nan 4.640 nan 0.000 0.240 251 D C -0.777 175.404 176.300 -0.198 0.000 1.169 251 D CA 0.507 54.392 54.000 -0.190 0.000 0.906 251 D CB 0.561 41.318 40.800 -0.071 0.000 1.187 251 D HN 0.049 8.425 8.370 0.011 0.000 0.435 252 T N -0.032 114.294 114.554 -0.380 0.000 2.868 252 T HA 0.398 nan 4.350 nan 0.000 0.306 252 T C -2.636 171.851 174.700 -0.355 0.000 1.224 252 T CA -1.566 60.374 62.100 -0.268 0.000 1.012 252 T CB 1.970 70.712 68.868 -0.210 0.000 1.221 252 T HN 0.478 8.328 8.240 -0.651 0.000 0.499 253 R N 1.430 121.797 120.500 -0.221 0.000 2.547 253 R HA 0.637 nan 4.340 nan 0.000 0.280 253 R C -2.809 173.251 176.300 -0.401 0.000 1.630 253 R CA -3.265 52.724 56.100 -0.186 0.000 1.470 253 R CB 0.220 30.554 30.300 0.056 0.000 1.178 253 R HN 0.275 8.439 8.270 -0.176 0.000 0.591 254 P HA 0.108 nan 4.420 nan 0.000 0.268 254 P C -2.114 174.370 177.300 -1.361 0.000 1.205 254 P CA 0.424 62.872 63.100 -1.087 0.000 0.771 254 P CB 0.322 31.342 31.700 -1.132 0.000 0.858 255 H N 2.907 121.345 119.070 -1.052 0.000 3.026 255 H HA 0.372 nan 4.556 nan 0.000 0.352 255 H C -2.415 172.723 175.328 -0.316 0.000 1.090 255 H CA -0.472 55.197 56.048 -0.633 0.000 1.268 255 H CB 3.924 33.592 29.762 -0.157 0.000 1.816 255 H HN 0.301 8.043 8.280 -0.895 0.000 0.518 256 L N 7.028 128.012 121.223 -0.397 0.000 2.270 256 L HA 0.411 nan 4.340 nan 0.000 0.286 256 L C -1.286 175.551 176.870 -0.054 0.000 1.059 256 L CA -1.336 53.494 54.840 -0.017 0.000 0.839 256 L CB 1.270 43.304 42.059 -0.042 0.000 1.221 256 L HN 0.595 8.454 8.230 -0.617 0.000 0.431 257 I N 7.819 128.577 120.570 0.315 0.000 2.581 257 I HA -0.202 nan 4.170 nan 0.000 0.285 257 I C 0.251 176.515 176.117 0.244 0.000 1.129 257 I CA 1.750 63.267 61.300 0.361 0.000 1.397 257 I CB -0.955 37.255 38.000 0.349 0.000 1.399 257 I HN 0.837 9.275 8.210 0.380 0.000 0.537 258 G N 6.380 115.255 108.800 0.126 0.000 2.179 258 G HA2 -0.322 nan 3.960 nan 0.000 0.220 258 G HA3 -0.322 nan 3.960 nan 0.000 0.220 258 G C -1.009 173.978 174.900 0.144 0.000 0.990 258 G CA -0.207 44.919 45.100 0.043 0.000 0.646 258 G HN 0.367 8.728 8.290 0.118 0.000 0.517 259 G N -1.471 107.290 108.800 -0.065 0.000 3.135 259 G HA2 0.493 nan 3.960 nan 0.000 0.278 259 G HA3 0.493 nan 3.960 nan 0.000 0.278 259 G C -3.048 171.229 174.900 -1.038 0.000 1.302 259 G CA -0.884 43.953 45.100 -0.440 0.000 0.880 259 G HN -0.352 7.708 8.290 -0.130 0.152 0.574 260 H N -3.059 115.483 119.070 -0.880 0.000 2.942 260 H HA 0.284 nan 4.556 nan 0.000 0.316 260 H C -1.076 173.910 175.328 -0.569 0.000 1.323 260 H CA -0.847 54.907 56.048 -0.490 0.000 1.144 260 H CB 3.680 33.300 29.762 -0.237 0.000 1.866 260 H HN -0.067 7.033 8.280 -1.967 0.000 0.545 261 G N -0.806 107.886 108.800 -0.179 0.000 2.716 261 G HA2 0.189 nan 3.960 nan 0.000 0.333 261 G HA3 0.189 nan 3.960 nan 0.000 0.333 261 G C -0.910 173.833 174.900 -0.261 0.000 1.168 261 G CA -0.565 44.272 45.100 -0.439 0.000 1.064 261 G HN 0.368 8.549 8.290 -0.006 0.105 0.479 262 D N 7.303 127.655 120.400 -0.080 0.000 2.123 262 D HA -0.233 nan 4.640 nan 0.000 0.196 262 D C 0.235 176.085 176.300 -0.750 0.000 0.992 262 D CA 3.529 57.361 54.000 -0.281 0.000 0.833 262 D CB 0.688 41.442 40.800 -0.077 0.000 0.954 262 D HN -0.168 8.272 8.370 0.117 0.000 0.455 263 Y N -4.504 115.689 120.300 -0.179 0.000 2.386 263 Y HA 0.241 nan 4.550 nan 0.000 0.334 263 Y C -2.105 173.477 175.900 -0.530 0.000 1.002 263 Y CA -0.899 56.935 58.100 -0.443 0.000 1.068 263 Y CB 3.328 41.430 38.460 -0.598 0.000 1.203 263 Y HN -0.571 7.704 8.280 -0.008 0.000 0.443 264 V N 1.933 121.546 119.914 -0.501 0.000 2.482 264 V HA 0.559 nan 4.120 nan 0.000 0.295 264 V C -1.195 174.709 176.094 -0.317 0.000 1.026 264 V CA -0.856 61.182 62.300 -0.437 0.000 0.856 264 V CB 2.174 33.614 31.823 -0.639 0.000 1.001 264 V HN 1.118 8.917 8.190 -0.483 0.102 0.424 265 W N 6.872 128.171 121.300 -0.000 0.000 2.085 265 W HA 0.293 nan 4.660 nan 0.000 0.392 265 W C 0.107 176.627 176.519 0.000 0.000 0.862 265 W CA -0.957 56.415 57.345 0.044 0.000 1.542 265 W CB -1.156 28.388 29.460 0.140 0.000 1.672 265 W HN 1.022 9.488 8.180 0.477 0.000 0.309 266 A N 4.277 127.175 122.820 0.129 0.000 2.019 266 A HA -0.296 nan 4.320 nan 0.000 0.219 266 A C 0.494 178.164 177.584 0.143 0.000 1.164 266 A CA 3.140 55.273 52.037 0.159 0.000 0.644 266 A CB -0.364 18.744 19.000 0.180 0.000 0.805 266 A HN -0.229 7.922 8.150 0.052 0.031 0.449 267 T N -7.759 106.861 114.554 0.110 0.000 3.081 267 T HA 0.037 nan 4.350 nan 0.000 0.255 267 T C 1.414 176.087 174.700 -0.045 0.000 1.113 267 T CA -0.582 61.546 62.100 0.047 0.000 1.082 267 T CB -0.264 68.628 68.868 0.041 0.000 0.939 267 T HN -0.192 8.102 8.240 0.126 0.022 0.506 268 G N 1.617 110.403 108.800 -0.024 0.000 2.184 268 G HA2 -0.466 nan 3.960 nan 0.000 0.264 268 G HA3 -0.466 nan 3.960 nan 0.000 0.264 268 G C -1.351 173.213 174.900 -0.560 0.000 0.975 268 G CA 0.834 45.804 45.100 -0.218 0.000 0.642 268 G HN -0.101 8.052 8.290 0.105 0.200 0.536 269 K N 0.760 120.948 120.400 -0.353 0.000 2.240 269 K HA 0.374 nan 4.320 nan 0.000 0.271 269 K C 0.314 176.808 176.600 -0.177 0.000 1.018 269 K CA -2.786 53.250 56.287 -0.419 0.000 0.874 269 K CB -0.054 32.321 32.500 -0.209 0.000 1.098 269 K HN -0.768 7.332 8.250 -0.130 0.071 0.458 270 F N 3.839 123.745 119.950 -0.073 0.000 2.451 270 F HA -0.332 nan 4.527 nan 0.000 0.299 270 F C 1.197 177.071 175.800 0.123 0.000 1.101 270 F CA 2.508 60.475 58.000 -0.054 0.000 1.436 270 F CB -0.031 38.843 39.000 -0.210 0.000 1.074 270 F HN 0.122 7.877 8.300 -0.728 0.108 0.553 271 N N -2.477 116.359 118.700 0.227 0.000 2.467 271 N HA -0.018 nan 4.740 nan 0.000 0.184 271 N C -0.090 175.521 175.510 0.169 0.000 1.106 271 N CA 0.774 53.932 53.050 0.180 0.000 0.892 271 N CB 0.431 38.992 38.487 0.123 0.000 0.969 271 N HN -0.001 8.429 8.380 0.139 0.033 0.454 272 T N 3.598 118.272 114.554 0.200 0.000 2.743 272 T HA 0.384 nan 4.350 nan 0.000 0.292 272 T C -2.397 172.436 174.700 0.222 0.000 0.972 272 T CA -1.619 60.581 62.100 0.166 0.000 0.967 272 T CB 0.430 69.375 68.868 0.129 0.000 0.926 272 T HN -0.626 7.577 8.240 0.235 0.178 0.459 273 P HA 0.035 nan 4.420 nan 0.000 0.264 273 P C -2.240 175.037 177.300 -0.038 0.000 1.179 273 P CA -1.136 62.010 63.100 0.077 0.000 0.763 273 P CB 0.030 31.752 31.700 0.036 0.000 0.806 274 P HA 0.053 nan 4.420 nan 0.000 0.277 274 P C -1.244 175.887 177.300 -0.282 0.000 1.240 274 P CA -0.790 61.996 63.100 -0.523 0.000 0.798 274 P CB 1.344 32.291 31.700 -1.256 0.000 0.979 275 D N 0.057 120.311 120.400 -0.244 0.000 2.344 275 D HA 0.184 nan 4.640 nan 0.000 0.244 275 D C 0.001 176.157 176.300 -0.241 0.000 1.134 275 D CA -0.326 53.573 54.000 -0.169 0.000 0.930 275 D CB 1.675 42.412 40.800 -0.105 0.000 1.175 275 D HN 0.054 8.268 8.370 -0.259 0.000 0.437 276 V N -6.374 113.411 119.914 -0.215 0.000 3.001 276 V HA 0.384 nan 4.120 nan 0.000 0.314 276 V C -0.897 175.049 176.094 -0.246 0.000 1.099 276 V CA -2.178 59.934 62.300 -0.313 0.000 0.989 276 V CB 3.194 34.817 31.823 -0.333 0.000 1.040 276 V HN -0.171 7.926 8.190 -0.156 0.000 0.434 277 D N -0.415 119.810 120.400 -0.291 0.000 2.772 277 D HA -0.345 nan 4.640 nan 0.000 0.233 277 D C -0.174 176.067 176.300 -0.099 0.000 1.143 277 D CA 1.712 55.581 54.000 -0.218 0.000 0.700 277 D CB -1.408 39.263 40.800 -0.216 0.000 1.076 277 D HN 0.008 8.032 8.370 -0.409 0.101 0.430 278 Q N -1.749 118.013 119.800 -0.064 0.000 2.332 278 Q HA -0.036 nan 4.340 nan 0.000 0.263 278 Q C 0.583 176.734 176.000 0.252 0.000 0.979 278 Q CA 0.005 55.860 55.803 0.087 0.000 0.885 278 Q CB 0.331 29.113 28.738 0.073 0.000 1.218 278 Q HN -0.301 7.860 8.270 -0.160 0.013 0.405 279 E N 3.471 123.833 120.200 0.270 0.000 2.099 279 E HA -0.099 nan 4.350 nan 0.000 0.191 279 E C -0.844 175.912 176.600 0.261 0.000 0.962 279 E CA 1.367 57.922 56.400 0.258 0.000 0.826 279 E CB 0.825 30.665 29.700 0.233 0.000 0.788 279 E HN 0.372 8.860 8.360 0.214 0.000 0.461 280 T N -0.708 114.015 114.554 0.281 0.000 3.032 280 T HA 0.382 nan 4.350 nan 0.000 0.312 280 T C -1.591 173.253 174.700 0.241 0.000 1.078 280 T CA -0.633 61.538 62.100 0.117 0.000 1.028 280 T CB 1.514 70.384 68.868 0.004 0.000 1.091 280 T HN -0.544 7.852 8.240 0.261 0.000 0.457 281 W N 4.281 125.618 121.300 0.063 0.000 2.703 281 W HA 0.348 nan 4.660 nan 0.000 0.359 281 W C -2.314 174.293 176.519 0.147 0.000 1.168 281 W CA -2.650 54.746 57.345 0.085 0.000 1.177 281 W CB 1.578 31.072 29.460 0.057 0.000 1.434 281 W HN 0.363 8.147 8.180 -0.660 0.000 0.618 282 F N 0.338 120.393 119.950 0.176 0.000 2.518 282 F HA 0.400 nan 4.527 nan 0.000 0.323 282 F C -1.401 174.455 175.800 0.093 0.000 1.129 282 F CA -1.730 56.304 58.000 0.056 0.000 0.920 282 F CB 3.243 42.269 39.000 0.044 0.000 1.160 282 F HN -0.300 8.303 8.300 0.506 0.000 0.440 283 I N 7.369 127.604 120.570 -0.558 0.000 2.411 283 I HA 0.448 nan 4.170 nan 0.000 0.284 283 I C -2.200 173.537 176.117 -0.634 0.000 1.012 283 I CA -3.419 57.661 61.300 -0.366 0.000 1.119 283 I CB 2.945 40.831 38.000 -0.191 0.000 1.261 283 I HN 0.875 8.606 8.210 -0.799 0.000 0.448 284 P HA 0.224 nan 4.420 nan 0.000 0.274 284 P C -0.353 176.876 177.300 -0.118 0.000 1.237 284 P CA -0.878 62.077 63.100 -0.241 0.000 0.793 284 P CB 0.588 32.313 31.700 0.042 0.000 0.977 285 G N -1.594 107.167 108.800 -0.065 0.000 2.305 285 G HA2 -0.415 nan 3.960 nan 0.000 0.243 285 G HA3 -0.415 nan 3.960 nan 0.000 0.243 285 G C 0.117 175.032 174.900 0.025 0.000 1.288 285 G CA 0.092 45.179 45.100 -0.021 0.000 0.901 285 G HN 0.018 8.617 8.290 -0.044 -0.335 0.516 286 G N 2.678 111.502 108.800 0.040 0.000 2.130 286 G HA2 -0.464 nan 3.960 nan 0.000 0.216 286 G HA3 -0.464 nan 3.960 nan 0.000 0.216 286 G C -1.744 173.286 174.900 0.216 0.000 0.999 286 G CA -0.016 45.174 45.100 0.150 0.000 0.686 286 G HN 0.538 8.670 8.290 0.008 0.163 0.515 287 A N -2.587 120.296 122.820 0.105 0.000 2.593 287 A HA 0.657 nan 4.320 nan 0.000 0.290 287 A C -2.797 174.819 177.584 0.053 0.000 1.126 287 A CA -1.171 50.926 52.037 0.099 0.000 0.695 287 A CB 3.280 22.314 19.000 0.056 0.000 1.290 287 A HN -0.586 7.594 8.150 0.049 0.000 0.414 288 A N -2.067 120.769 122.820 0.028 0.000 2.380 288 A HA 1.035 nan 4.320 nan 0.000 0.315 288 A C -1.784 175.816 177.584 0.027 0.000 1.101 288 A CA -2.106 49.958 52.037 0.046 0.000 0.771 288 A CB 2.660 21.667 19.000 0.013 0.000 1.287 288 A HN 0.358 8.504 8.150 -0.008 0.000 0.436 289 G N -2.734 106.137 108.800 0.118 0.000 2.680 289 G HA2 0.661 nan 3.960 nan 0.000 0.290 289 G HA3 0.661 nan 3.960 nan 0.000 0.290 289 G C -3.084 171.953 174.900 0.229 0.000 1.355 289 G CA -1.210 43.985 45.100 0.159 0.000 0.903 289 G HN 0.400 8.802 8.290 0.186 0.000 0.474 290 A N -1.949 121.039 122.820 0.280 0.000 2.427 290 A HA 0.993 nan 4.320 nan 0.000 0.298 290 A C -2.901 174.903 177.584 0.367 0.000 1.036 290 A CA -1.276 50.965 52.037 0.340 0.000 0.701 290 A CB 3.195 22.400 19.000 0.343 0.000 1.250 290 A HN 0.230 8.558 8.150 0.297 0.000 0.412 291 A N 2.666 125.636 122.820 0.250 0.000 2.355 291 A HA 1.018 nan 4.320 nan 0.000 0.317 291 A C -2.839 174.894 177.584 0.248 0.000 1.094 291 A CA -2.180 49.881 52.037 0.041 0.000 0.764 291 A CB 2.797 21.614 19.000 -0.304 0.000 1.230 291 A HN 0.679 8.994 8.150 0.275 0.000 0.448 292 F N 5.338 125.368 119.950 0.134 0.000 2.458 292 F HA 0.872 nan 4.527 nan 0.000 0.336 292 F C -2.745 173.162 175.800 0.179 0.000 1.114 292 F CA -1.907 56.228 58.000 0.226 0.000 0.987 292 F CB 3.627 42.856 39.000 0.381 0.000 1.130 292 F HN 0.740 9.211 8.300 0.285 0.000 0.458 293 Y N 8.140 128.365 120.300 -0.124 0.000 2.479 293 Y HA 0.395 nan 4.550 nan 0.000 0.338 293 Y C -2.623 173.106 175.900 -0.285 0.000 1.055 293 Y CA -1.273 56.715 58.100 -0.186 0.000 1.023 293 Y CB 4.297 42.502 38.460 -0.424 0.000 1.287 293 Y HN 0.720 8.847 8.280 -0.255 0.000 0.447 294 T N 9.681 123.811 114.554 -0.707 0.000 2.770 294 T HA 0.346 nan 4.350 nan 0.000 0.297 294 T C -0.798 173.267 174.700 -1.059 0.000 0.997 294 T CA -0.156 61.600 62.100 -0.574 0.000 0.949 294 T CB -0.077 68.665 68.868 -0.211 0.000 0.941 294 T HN -0.031 8.088 8.240 -0.636 -0.261 0.457 295 F N 6.461 126.005 119.950 -0.677 0.000 2.572 295 F HA -0.109 nan 4.527 nan 0.000 0.370 295 F C 0.986 176.633 175.800 -0.255 0.000 1.103 295 F CA 1.444 59.159 58.000 -0.475 0.000 1.286 295 F CB 0.747 39.609 39.000 -0.229 0.000 1.105 295 F HN 0.161 8.378 8.300 -0.138 0.000 0.583 296 Q N 1.370 121.197 119.800 0.046 0.000 2.245 296 Q HA 0.227 nan 4.340 nan 0.000 0.250 296 Q C 0.135 176.159 176.000 0.040 0.000 0.830 296 Q CA -0.632 55.183 55.803 0.020 0.000 0.950 296 Q CB 1.896 30.626 28.738 -0.014 0.000 1.124 296 Q HN 0.623 8.975 8.270 0.136 0.000 0.502 297 Q N -1.112 118.799 119.800 0.184 0.000 2.372 297 Q HA 0.500 nan 4.340 nan 0.000 0.273 297 Q C -2.845 173.365 176.000 0.349 0.000 1.078 297 Q CA -2.883 52.981 55.803 0.102 0.000 0.806 297 Q CB 1.699 30.381 28.738 -0.094 0.000 1.332 297 Q HN -0.881 7.616 8.270 0.378 0.000 0.435 298 P HA 0.242 nan 4.420 nan 0.000 0.279 298 P C -1.205 176.323 177.300 0.380 0.000 1.276 298 P CA -0.823 62.478 63.100 0.336 0.000 0.801 298 P CB 1.133 32.992 31.700 0.264 0.000 1.127 299 G N -2.329 106.645 108.800 0.290 0.000 2.422 299 G HA2 -0.265 nan 3.960 nan 0.000 0.607 299 G HA3 -0.265 nan 3.960 nan 0.000 0.607 299 G C -2.942 172.100 174.900 0.237 0.000 1.270 299 G CA -0.705 44.518 45.100 0.205 0.000 0.992 299 G HN 0.171 8.512 8.290 0.248 0.098 0.499 300 I N 0.669 121.312 120.570 0.121 0.000 2.396 300 I HA 0.564 nan 4.170 nan 0.000 0.292 300 I C -1.240 174.972 176.117 0.158 0.000 0.999 300 I CA -0.950 60.437 61.300 0.145 0.000 1.310 300 I CB 1.577 39.562 38.000 -0.025 0.000 1.404 300 I HN -0.116 8.123 8.210 0.048 0.000 0.496 301 Y N 6.746 127.168 120.300 0.203 0.000 2.562 301 Y HA 0.368 nan 4.550 nan 0.000 0.343 301 Y C -1.720 174.387 175.900 0.346 0.000 1.025 301 Y CA -1.877 56.393 58.100 0.284 0.000 1.082 301 Y CB 3.763 42.449 38.460 0.377 0.000 1.264 301 Y HN 0.617 9.238 8.280 0.568 0.000 0.478 302 A N -0.033 123.107 122.820 0.534 0.000 2.330 302 A HA 0.497 nan 4.320 nan 0.000 0.313 302 A C -2.810 175.099 177.584 0.542 0.000 1.124 302 A CA -1.759 50.613 52.037 0.558 0.000 0.774 302 A CB 2.352 21.648 19.000 0.494 0.000 1.198 302 A HN 0.557 8.998 8.150 0.485 0.000 0.465 303 Y N 6.456 127.005 120.300 0.415 0.000 2.331 303 Y HA 0.621 nan 4.550 nan 0.000 0.338 303 Y C -2.321 173.765 175.900 0.309 0.000 0.976 303 Y CA -1.084 57.215 58.100 0.332 0.000 1.137 303 Y CB 1.726 40.415 38.460 0.382 0.000 1.172 303 Y HN 0.547 9.091 8.280 0.643 0.122 0.478 304 V N 1.775 121.612 119.914 -0.129 0.000 3.167 304 V HA 0.681 nan 4.120 nan 0.000 0.310 304 V C -2.705 173.301 176.094 -0.147 0.000 1.207 304 V CA -3.572 58.696 62.300 -0.053 0.000 1.059 304 V CB 4.144 35.838 31.823 -0.214 0.000 1.079 304 V HN 0.788 8.815 8.190 -0.272 0.000 0.446 305 N N 0.554 119.211 118.700 -0.071 0.000 2.422 305 N HA 0.116 nan 4.740 nan 0.000 0.264 305 N C -0.138 175.278 175.510 -0.156 0.000 1.063 305 N CA -0.429 52.564 53.050 -0.095 0.000 0.959 305 N CB 0.654 39.090 38.487 -0.084 0.000 1.087 305 N HN -0.191 8.100 8.380 -0.147 0.000 0.483 306 H N 5.143 124.106 119.070 -0.179 0.000 2.574 306 H HA -0.176 nan 4.556 nan 0.000 0.277 306 H C -0.146 175.123 175.328 -0.099 0.000 1.058 306 H CA 1.215 57.172 56.048 -0.150 0.000 1.171 306 H CB -0.023 29.627 29.762 -0.186 0.000 1.304 306 H HN 0.691 8.825 8.280 -0.050 0.116 0.620 307 N N 1.036 119.719 118.700 -0.028 0.000 2.500 307 N HA 0.040 nan 4.740 nan 0.000 0.236 307 N C 0.170 175.624 175.510 -0.094 0.000 1.022 307 N CA -1.367 51.675 53.050 -0.014 0.000 0.935 307 N CB -0.203 38.274 38.487 -0.016 0.000 1.147 307 N HN -0.265 8.314 8.380 -0.070 -0.241 0.512 308 L N 4.580 125.749 121.223 -0.089 0.000 2.353 308 L HA -0.299 nan 4.340 nan 0.000 0.220 308 L C 1.511 178.386 176.870 0.008 0.000 1.133 308 L CA 2.614 57.420 54.840 -0.056 0.000 0.798 308 L CB -0.184 41.886 42.059 0.019 0.000 0.922 308 L HN 0.258 8.466 8.230 -0.037 0.000 0.445 309 I N -0.558 120.002 120.570 -0.017 0.000 2.353 309 I HA -0.524 nan 4.170 nan 0.000 0.248 309 I C 1.698 177.773 176.117 -0.070 0.000 1.119 309 I CA 4.082 65.373 61.300 -0.016 0.000 1.417 309 I CB -0.432 37.558 38.000 -0.016 0.000 1.078 309 I HN -0.206 8.136 8.210 -0.021 -0.145 0.421 310 E N -0.590 119.545 120.200 -0.108 0.000 2.107 310 E HA -0.338 nan 4.350 nan 0.000 0.191 310 E C 2.366 178.803 176.600 -0.272 0.000 0.982 310 E CA 3.214 59.517 56.400 -0.162 0.000 0.809 310 E CB -0.261 29.354 29.700 -0.143 0.000 0.756 310 E HN -0.515 7.952 8.360 -0.089 -0.160 0.459 311 A N -0.389 122.219 122.820 -0.354 0.000 1.855 311 A HA -0.129 nan 4.320 nan 0.000 0.215 311 A C 2.067 179.188 177.584 -0.770 0.000 1.191 311 A CA 2.951 54.596 52.037 -0.653 0.000 0.613 311 A CB -0.191 18.299 19.000 -0.849 0.000 0.829 311 A HN -0.004 7.906 8.150 -0.275 0.075 0.442 312 F N -5.295 114.580 119.950 -0.126 0.000 2.714 312 F HA 0.037 nan 4.527 nan 0.000 0.294 312 F C 1.493 177.241 175.800 -0.086 0.000 1.120 312 F CA 1.980 59.922 58.000 -0.095 0.000 1.398 312 F CB 0.938 39.892 39.000 -0.076 0.000 1.120 312 F HN 0.075 8.144 8.300 -0.191 0.116 0.589 313 E N -1.098 119.111 120.200 0.015 0.000 2.244 313 E HA -0.019 nan 4.350 nan 0.000 0.196 313 E C 0.963 177.515 176.600 -0.081 0.000 0.939 313 E CA 1.507 57.897 56.400 -0.017 0.000 0.884 313 E CB 0.760 30.449 29.700 -0.017 0.000 0.850 313 E HN -0.174 8.063 8.360 -0.026 0.108 0.481 314 L N -3.379 117.768 121.223 -0.126 0.000 2.477 314 L HA 0.162 nan 4.340 nan 0.000 0.220 314 L C 0.557 177.323 176.870 -0.172 0.000 1.106 314 L CA -0.122 54.621 54.840 -0.162 0.000 0.851 314 L CB 0.892 42.858 42.059 -0.155 0.000 0.994 314 L HN -0.214 7.938 8.230 -0.130 0.000 0.462 315 G N -2.821 105.848 108.800 -0.219 0.000 2.205 315 G HA2 -0.286 nan 3.960 nan 0.000 0.180 315 G HA3 -0.286 nan 3.960 nan 0.000 0.180 315 G C -0.852 173.768 174.900 -0.466 0.000 1.004 315 G CA -0.144 44.803 45.100 -0.256 0.000 0.670 315 G HN -0.495 7.655 8.290 -0.233 0.000 0.496 316 A N 1.725 124.178 122.820 -0.613 0.000 3.118 316 A HA 0.234 nan 4.320 nan 0.000 0.256 316 A C -2.502 174.497 177.584 -0.975 0.000 1.667 316 A CA -0.838 50.543 52.037 -1.092 0.000 1.338 316 A CB -1.319 17.189 19.000 -0.819 0.000 1.127 316 A HN 0.015 7.875 8.150 -0.483 0.000 0.634 317 A N -0.172 122.236 122.820 -0.685 0.000 2.427 317 A HA 0.881 nan 4.320 nan 0.000 0.298 317 A C -2.716 174.888 177.584 0.033 0.000 1.036 317 A CA -0.823 51.074 52.037 -0.234 0.000 0.701 317 A CB 3.145 21.867 19.000 -0.464 0.000 1.250 317 A HN -0.403 7.296 8.150 -0.654 0.059 0.412 318 A N 1.736 124.732 122.820 0.292 0.000 2.435 318 A HA 0.965 nan 4.320 nan 0.000 0.296 318 A C -1.871 175.838 177.584 0.209 0.000 1.147 318 A CA -1.870 50.263 52.037 0.159 0.000 0.775 318 A CB 3.073 22.201 19.000 0.213 0.000 1.340 318 A HN 0.896 9.194 8.150 0.422 0.105 0.427 319 H N -2.648 116.470 119.070 0.079 0.000 2.731 319 H HA 0.718 nan 4.556 nan 0.000 0.368 319 H C -1.703 173.609 175.328 -0.028 0.000 1.168 319 H CA -2.756 53.370 56.048 0.130 0.000 1.181 319 H CB 4.548 34.368 29.762 0.096 0.000 1.743 319 H HN 0.585 8.840 8.280 -0.041 0.000 0.547 320 F N -0.695 119.398 119.950 0.238 0.000 2.529 320 F HA 0.381 nan 4.527 nan 0.000 0.320 320 F C -1.626 174.238 175.800 0.106 0.000 1.118 320 F CA -1.019 57.026 58.000 0.075 0.000 0.915 320 F CB 4.021 43.042 39.000 0.035 0.000 1.161 320 F HN 0.391 9.024 8.300 0.556 0.000 0.445 321 K N 4.054 124.560 120.400 0.175 0.000 2.339 321 K HA 0.664 nan 4.320 nan 0.000 0.264 321 K C -1.683 174.968 176.600 0.085 0.000 0.986 321 K CA -0.811 55.560 56.287 0.139 0.000 0.866 321 K CB 1.397 33.947 32.500 0.084 0.000 1.103 321 K HN 0.778 9.077 8.250 0.082 0.000 0.441 322 V N 5.842 125.820 119.914 0.107 0.000 2.495 322 V HA 0.671 nan 4.120 nan 0.000 0.298 322 V C -0.464 175.677 176.094 0.080 0.000 1.031 322 V CA -1.708 60.595 62.300 0.004 0.000 0.871 322 V CB 2.342 34.108 31.823 -0.096 0.000 0.988 322 V HN 0.583 8.897 8.190 0.207 0.000 0.432 323 T N 3.865 118.446 114.554 0.046 0.000 2.927 323 T HA 0.646 nan 4.350 nan 0.000 0.281 323 T C -0.653 174.094 174.700 0.079 0.000 0.998 323 T CA -2.046 60.096 62.100 0.069 0.000 1.019 323 T CB 1.812 70.712 68.868 0.052 0.000 1.061 323 T HN 0.627 8.872 8.240 0.008 0.000 0.518 324 G N -1.297 107.557 108.800 0.090 0.000 2.331 324 G HA2 -0.173 nan 3.960 nan 0.000 0.402 324 G HA3 -0.173 nan 3.960 nan 0.000 0.402 324 G C -2.336 172.636 174.900 0.121 0.000 1.275 324 G CA -0.497 44.658 45.100 0.091 0.000 1.003 324 G HN -0.113 8.231 8.290 0.089 0.000 0.500 325 E N -0.464 119.803 120.200 0.112 0.000 2.249 325 E HA 0.133 nan 4.350 nan 0.000 0.280 325 E C -0.663 176.042 176.600 0.176 0.000 1.016 325 E CA -1.446 55.039 56.400 0.140 0.000 0.830 325 E CB 0.931 30.692 29.700 0.100 0.000 1.081 325 E HN -0.003 8.409 8.360 0.087 0.000 0.395 326 W N 4.789 126.122 121.300 0.054 0.000 2.158 326 W HA -0.086 nan 4.660 nan 0.000 0.339 326 W C -1.376 175.176 176.519 0.054 0.000 1.294 326 W CA 0.111 57.490 57.345 0.058 0.000 1.231 326 W CB 1.072 30.559 29.460 0.044 0.000 1.143 326 W HN 0.053 8.448 8.180 0.358 0.000 0.571 327 N N 7.053 125.373 118.700 -0.633 0.000 2.558 327 N HA 0.195 nan 4.740 nan 0.000 0.242 327 N C -0.315 174.963 175.510 -0.387 0.000 0.979 327 N CA -1.017 51.813 53.050 -0.366 0.000 0.931 327 N CB 1.186 39.484 38.487 -0.316 0.000 1.122 327 N HN 0.238 8.192 8.380 -1.327 -0.370 0.508 328 D N 6.756 127.161 120.400 0.008 0.000 2.312 328 D HA -0.214 nan 4.640 nan 0.000 0.211 328 D C 0.355 176.701 176.300 0.076 0.000 0.964 328 D CA 2.686 56.788 54.000 0.169 0.000 0.877 328 D CB 0.150 41.086 40.800 0.227 0.000 0.924 328 D HN 0.442 8.859 8.370 0.079 0.000 0.515 329 D N -0.219 120.186 120.400 0.008 0.000 2.103 329 D HA -0.118 nan 4.640 nan 0.000 0.199 329 D C 1.671 177.965 176.300 -0.010 0.000 0.978 329 D CA 1.823 55.826 54.000 0.006 0.000 0.829 329 D CB 0.325 41.120 40.800 -0.008 0.000 0.981 329 D HN -0.423 8.094 8.370 -0.020 -0.160 0.464 330 L N -2.405 118.777 121.223 -0.069 0.000 2.046 330 L HA -0.255 nan 4.340 nan 0.000 0.208 330 L C 0.801 177.656 176.870 -0.025 0.000 1.077 330 L CA 1.464 56.259 54.840 -0.075 0.000 0.747 330 L CB 0.773 42.734 42.059 -0.164 0.000 0.896 330 L HN -0.379 8.101 8.230 -0.113 -0.318 0.432 331 M N -4.813 114.787 119.600 0.000 0.000 2.426 331 M HA 0.123 nan 4.480 nan 0.000 0.289 331 M C -2.615 173.918 176.300 0.388 0.000 1.168 331 M CA 0.565 55.972 55.300 0.177 0.000 0.933 331 M CB 3.492 36.237 32.600 0.241 0.000 1.750 331 M HN -0.680 7.568 8.290 -0.070 0.000 0.494 332 T N 3.032 117.767 114.554 0.300 0.000 2.942 332 T HA 0.166 nan 4.350 nan 0.000 0.327 332 T C -1.102 173.683 174.700 0.142 0.000 1.360 332 T CA -0.413 61.849 62.100 0.270 0.000 1.055 332 T CB 1.738 70.728 68.868 0.204 0.000 1.261 332 T HN 0.088 8.456 8.240 0.212 0.000 0.485 333 S N 5.822 121.566 115.700 0.074 0.000 2.411 333 S HA 0.194 nan 4.470 nan 0.000 0.304 333 S C 0.921 175.536 174.600 0.025 0.000 1.098 333 S CA -0.343 57.873 58.200 0.027 0.000 1.068 333 S CB -0.019 63.164 63.200 -0.027 0.000 1.032 333 S HN 0.370 8.711 8.310 0.052 0.000 0.511 334 V N 6.784 126.718 119.914 0.033 0.000 2.358 334 V HA -0.145 nan 4.120 nan 0.000 0.246 334 V C 0.297 176.400 176.094 0.014 0.000 1.047 334 V CA 1.300 63.616 62.300 0.027 0.000 1.035 334 V CB 0.328 32.169 31.823 0.030 0.000 0.658 334 V HN 0.356 8.570 8.190 0.039 0.000 0.452 335 L N -1.061 120.167 121.223 0.009 0.000 2.446 335 L HA 0.198 nan 4.340 nan 0.000 0.268 335 L C -0.879 175.988 176.870 -0.006 0.000 0.975 335 L CA -0.506 54.335 54.840 0.001 0.000 0.848 335 L CB 1.917 43.978 42.059 0.003 0.000 1.225 335 L HN -0.784 7.453 8.230 0.012 0.000 0.410 336 A N 6.533 129.345 122.820 -0.014 0.000 2.425 336 A HA 0.245 nan 4.320 nan 0.000 0.242 336 A C -1.367 176.205 177.584 -0.019 0.000 1.077 336 A CA -1.334 50.689 52.037 -0.024 0.000 0.781 336 A CB -0.693 18.287 19.000 -0.033 0.000 1.020 336 A HN 0.039 8.180 8.150 -0.014 0.000 0.494 337 P HA -0.099 nan 4.420 nan 0.000 0.256 337 P C -1.833 175.457 177.300 -0.017 0.000 1.173 337 P CA 0.981 64.070 63.100 -0.019 0.000 0.768 337 P CB -0.048 31.638 31.700 -0.023 0.000 0.758 338 S N 1.696 117.388 115.700 -0.013 0.000 2.596 338 S HA 0.213 nan 4.470 nan 0.000 0.270 338 S C 0.093 174.687 174.600 -0.009 0.000 1.155 338 S CA -0.992 57.201 58.200 -0.012 0.000 0.827 338 S CB 1.257 64.450 63.200 -0.011 0.000 1.130 338 S HN -0.305 7.998 8.310 -0.011 0.000 0.467 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 nan 3.960 nan 0.000 0.244 339 G HA3 0.000 nan 3.960 nan 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 8.284 8.290 -0.009 0.000 0.925