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 2b08_1_B DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGGNGA 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 0.000 177.602 177.584 0.031 0.000 1.274 4 A CA 0.000 52.074 52.037 0.061 0.000 0.836 4 A CB 0.000 19.067 19.000 0.112 0.000 0.831 5 T N -0.181 114.375 114.554 0.005 0.000 2.816 5 T HA 0.609 4.959 4.350 -0.000 0.000 0.282 5 T C 1.536 176.213 174.700 -0.039 0.000 0.993 5 T CA 0.340 62.434 62.100 -0.011 0.000 0.994 5 T CB 1.332 70.193 68.868 -0.011 0.000 1.025 5 T HN 2.017 nan 8.240 nan 0.000 0.529 6 A N 1.113 123.909 122.820 -0.041 0.000 1.940 6 A HA 0.105 4.425 4.320 -0.000 0.000 0.219 6 A C 2.630 180.171 177.584 -0.071 0.000 1.176 6 A CA 2.042 54.042 52.037 -0.063 0.000 0.631 6 A CB -1.568 17.405 19.000 -0.045 0.000 0.814 6 A HN 1.255 nan 8.150 nan 0.000 0.446 7 A N -0.457 122.333 122.820 -0.050 0.000 1.898 7 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 7 A C 1.905 179.457 177.584 -0.054 0.000 1.181 7 A CA 1.647 53.656 52.037 -0.047 0.000 0.620 7 A CB -0.508 18.473 19.000 -0.032 0.000 0.819 7 A HN 0.608 nan 8.150 nan 0.000 0.442 8 E N -0.191 119.980 120.200 -0.048 0.000 2.058 8 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 8 E C 1.837 178.388 176.600 -0.082 0.000 0.997 8 E CA 1.504 57.877 56.400 -0.046 0.000 0.801 8 E CB -0.311 29.376 29.700 -0.022 0.000 0.746 8 E HN 0.699 nan 8.360 nan 0.000 0.450 9 I N 0.832 121.318 120.570 -0.139 0.000 2.226 9 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 9 I C 2.459 178.452 176.117 -0.206 0.000 1.100 9 I CA 0.907 62.047 61.300 -0.267 0.000 1.374 9 I CB -0.307 37.433 38.000 -0.433 0.000 1.057 9 I HN 0.107 nan 8.210 nan 0.000 0.413 10 A N 0.714 123.448 122.820 -0.145 0.000 1.978 10 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 10 A C 2.449 179.983 177.584 -0.084 0.000 1.170 10 A CA 1.842 53.815 52.037 -0.106 0.000 0.636 10 A CB -0.684 18.268 19.000 -0.080 0.000 0.810 10 A HN 0.450 nan 8.150 nan 0.000 0.448 11 A N -0.764 122.012 122.820 -0.073 0.000 2.119 11 A HA 0.349 4.668 4.320 -0.000 0.000 0.216 11 A C 0.991 178.544 177.584 -0.051 0.000 1.152 11 A CA -0.017 51.988 52.037 -0.053 0.000 0.708 11 A CB -0.389 18.587 19.000 -0.040 0.000 0.805 11 A HN 0.450 nan 8.150 nan 0.000 0.460 12 L N 1.480 122.663 121.223 -0.066 0.000 2.461 12 L HA 0.199 4.539 4.340 -0.000 0.000 0.272 12 L C -1.894 174.947 176.870 -0.048 0.000 1.197 12 L CA -1.822 52.989 54.840 -0.048 0.000 0.836 12 L CB 0.118 42.148 42.059 -0.049 0.000 1.105 12 L HN 0.132 nan 8.230 nan 0.000 0.477 13 P HA 0.122 nan 4.420 nan 0.000 0.269 13 P C -0.954 176.318 177.300 -0.045 0.000 1.209 13 P CA -0.254 62.824 63.100 -0.037 0.000 0.776 13 P CB 0.666 32.349 31.700 -0.028 0.000 0.876 14 R N 1.301 121.768 120.500 -0.056 0.000 2.514 14 R HA 0.363 4.703 4.340 -0.000 0.000 0.301 14 R C -0.081 176.170 176.300 -0.082 0.000 0.962 14 R CA -0.454 55.601 56.100 -0.074 0.000 0.882 14 R CB 1.394 31.647 30.300 -0.078 0.000 1.143 14 R HN 0.507 nan 8.270 nan 0.000 0.452 15 Q N 1.117 120.850 119.800 -0.112 0.000 2.337 15 Q HA 0.494 4.834 4.340 -0.000 0.000 0.270 15 Q C -1.018 174.853 176.000 -0.216 0.000 1.043 15 Q CA -1.279 54.444 55.803 -0.133 0.000 0.794 15 Q CB 2.202 30.877 28.738 -0.106 0.000 1.281 15 Q HN 0.038 nan 8.270 nan 0.000 0.446 16 K N 2.418 122.705 120.400 -0.189 0.000 2.248 16 K HA 0.360 4.680 4.320 -0.000 0.000 0.281 16 K C -1.437 175.008 176.600 -0.258 0.000 1.054 16 K CA -0.493 55.656 56.287 -0.231 0.000 0.903 16 K CB 1.154 33.569 32.500 -0.142 0.000 1.077 16 K HN 0.595 nan 8.250 nan 0.000 0.474 17 V N 4.064 123.723 119.914 -0.425 0.000 2.472 17 V HA 0.262 4.382 4.120 -0.000 0.000 0.290 17 V C -0.241 175.733 176.094 -0.199 0.000 1.037 17 V CA -0.843 61.221 62.300 -0.392 0.000 0.908 17 V CB 1.462 32.843 31.823 -0.737 0.000 0.985 17 V HN 0.710 nan 8.190 nan 0.000 0.454 18 E N 3.742 123.890 120.200 -0.087 0.000 2.105 18 E HA 0.386 4.736 4.350 -0.000 0.000 0.285 18 E C -0.452 176.196 176.600 0.080 0.000 1.055 18 E CA 0.010 56.418 56.400 0.012 0.000 0.843 18 E CB 0.675 30.393 29.700 0.030 0.000 1.067 18 E HN 0.475 nan 8.360 nan 0.000 0.398 19 L N 3.152 124.459 121.223 0.140 0.000 2.461 19 L HA 0.217 4.557 4.340 -0.000 0.000 0.272 19 L C 0.195 177.188 176.870 0.205 0.000 1.197 19 L CA -0.412 54.559 54.840 0.217 0.000 0.836 19 L CB 0.367 42.554 42.059 0.213 0.000 1.105 19 L HN 0.327 nan 8.230 nan 0.000 0.477 20 V N -1.441 118.625 119.914 0.253 0.000 2.864 20 V HA 0.478 4.598 4.120 -0.000 0.000 0.314 20 V C -0.570 175.667 176.094 0.239 0.000 1.073 20 V CA -1.111 61.323 62.300 0.222 0.000 0.956 20 V CB 1.940 33.897 31.823 0.223 0.000 1.023 20 V HN 0.562 nan 8.190 nan 0.000 0.435 21 D N 3.697 124.231 120.400 0.224 0.000 2.424 21 D HA 0.310 4.950 4.640 -0.000 0.000 0.244 21 D C -2.451 174.007 176.300 0.264 0.000 1.134 21 D CA -0.895 53.239 54.000 0.223 0.000 0.881 21 D CB 0.932 41.843 40.800 0.185 0.000 1.191 21 D HN 0.513 nan 8.370 nan 0.000 0.445 22 P HA 0.010 nan 4.420 nan 0.000 0.266 22 P C -1.783 175.508 177.300 -0.015 0.000 1.193 22 P CA -0.733 62.426 63.100 0.097 0.000 0.770 22 P CB 0.176 31.883 31.700 0.013 0.000 0.836 23 P HA 0.042 nan 4.420 nan 0.000 0.249 23 P C -0.233 176.977 177.300 -0.150 0.000 1.229 23 P CA 0.354 63.300 63.100 -0.257 0.000 0.788 23 P CB 0.118 31.558 31.700 -0.433 0.000 1.072 24 F N -0.024 120.030 119.950 0.174 0.000 2.403 24 F HA 0.271 4.798 4.527 0.000 0.000 0.320 24 F C 1.112 176.985 175.800 0.122 0.000 1.176 24 F CA -0.517 57.562 58.000 0.131 0.000 1.206 24 F CB 0.405 39.468 39.000 0.106 0.000 1.235 24 F HN -0.359 nan 8.300 nan 0.000 0.565 25 V N 0.338 120.414 119.914 0.270 0.000 2.789 25 V HA 0.205 4.325 4.120 -0.000 0.000 0.311 25 V C -0.219 175.971 176.094 0.160 0.000 1.073 25 V CA -1.105 61.275 62.300 0.133 0.000 0.921 25 V CB 1.689 33.517 31.823 0.009 0.000 1.009 25 V HN 0.797 nan 8.190 nan 0.000 0.426 26 H N 2.651 121.852 119.070 0.219 0.000 2.871 26 H HA 0.452 5.008 4.556 -0.000 0.000 0.355 26 H C 0.319 175.830 175.328 0.305 0.000 1.092 26 H CA 0.015 56.197 56.048 0.223 0.000 1.420 26 H CB 0.858 30.751 29.762 0.218 0.000 1.400 26 H HN 0.844 nan 8.280 nan 0.000 0.604 27 A N 4.385 127.413 122.820 0.346 0.000 2.591 27 A HA 0.010 4.330 4.320 -0.000 0.000 0.244 27 A C 0.242 178.061 177.584 0.393 0.000 1.031 27 A CA 0.864 53.053 52.037 0.254 0.000 0.767 27 A CB -0.700 18.395 19.000 0.159 0.000 0.942 27 A HN 1.029 nan 8.150 nan 0.000 0.514 28 H N -0.238 118.915 119.070 0.138 0.000 2.960 28 H HA 0.753 5.309 4.556 -0.000 0.000 0.323 28 H C -0.868 174.528 175.328 0.115 0.000 1.326 28 H CA -0.434 55.709 56.048 0.159 0.000 1.124 28 H CB 0.833 30.667 29.762 0.119 0.000 1.853 28 H HN 0.766 nan 8.280 nan 0.000 0.536 29 S N -0.086 115.715 115.700 0.168 0.000 2.503 29 S HA 0.242 4.712 4.470 -0.000 0.000 0.301 29 S C 0.620 175.358 174.600 0.230 0.000 1.087 29 S CA -0.830 57.403 58.200 0.056 0.000 1.042 29 S CB 2.921 66.143 63.200 0.036 0.000 1.043 29 S HN 0.714 nan 8.310 nan 0.000 0.489 30 Q N 0.762 120.594 119.800 0.053 0.000 2.020 30 Q HA 0.043 4.383 4.340 -0.000 0.000 0.198 30 Q C 0.135 176.254 176.000 0.199 0.000 0.974 30 Q CA 1.032 56.889 55.803 0.089 0.000 0.829 30 Q CB -0.148 28.462 28.738 -0.214 0.000 0.894 30 Q HN 0.660 nan 8.270 nan 0.000 0.433 31 V N 1.787 121.717 119.914 0.027 0.000 2.530 31 V HA 0.235 4.355 4.120 -0.000 0.000 0.282 31 V C 0.057 176.034 176.094 -0.195 0.000 1.048 31 V CA -0.611 61.663 62.300 -0.042 0.000 0.997 31 V CB 0.872 32.655 31.823 -0.066 0.000 0.987 31 V HN 0.261 nan 8.190 nan 0.000 0.477 32 A N 4.596 127.154 122.820 -0.435 0.000 2.520 32 A HA 0.239 4.559 4.320 -0.000 0.000 0.245 32 A C 0.328 177.742 177.584 -0.284 0.000 1.072 32 A CA -0.116 51.518 52.037 -0.671 0.000 0.761 32 A CB -0.154 18.509 19.000 -0.561 0.000 1.004 32 A HN 0.898 nan 8.150 nan 0.000 0.499 33 E N 1.719 121.789 120.200 -0.217 0.000 2.046 33 E HA 0.494 4.844 4.350 -0.000 0.000 0.279 33 E C 0.686 177.235 176.600 -0.086 0.000 0.989 33 E CA 0.545 56.878 56.400 -0.111 0.000 0.798 33 E CB 0.907 30.565 29.700 -0.070 0.000 1.086 33 E HN 1.342 nan 8.360 nan 0.000 0.399 34 G N 2.272 111.029 108.800 -0.070 0.000 2.698 34 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.225 34 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.225 34 G C 0.340 175.212 174.900 -0.046 0.000 1.345 34 G CA -0.800 44.271 45.100 -0.048 0.000 0.871 34 G HN 0.716 nan 8.290 nan 0.000 0.540 35 G N -0.200 108.584 108.800 -0.026 0.000 2.553 35 G HA2 0.648 4.608 3.960 -0.000 0.000 0.278 35 G HA3 0.648 4.608 3.960 -0.000 0.000 0.278 35 G C -2.168 172.731 174.900 -0.002 0.000 1.349 35 G CA -0.212 44.881 45.100 -0.013 0.000 1.037 35 G HN 0.705 nan 8.290 nan 0.000 0.508 36 P HA 0.159 nan 4.420 nan 0.000 0.264 36 P C -0.409 176.930 177.300 0.066 0.000 1.183 36 P CA 0.498 63.630 63.100 0.053 0.000 0.763 36 P CB 0.528 32.285 31.700 0.095 0.000 0.807 37 K N 1.145 121.586 120.400 0.068 0.000 2.221 37 K HA 0.531 4.851 4.320 -0.000 0.000 0.243 37 K C -0.891 175.760 176.600 0.084 0.000 0.968 37 K CA -1.135 55.181 56.287 0.047 0.000 0.846 37 K CB 1.645 34.154 32.500 0.015 0.000 1.141 37 K HN 0.046 nan 8.250 nan 0.000 0.434 38 V N 2.736 122.663 119.914 0.021 0.000 2.334 38 V HA 0.129 4.249 4.120 -0.000 0.000 0.267 38 V C -0.386 175.664 176.094 -0.073 0.000 1.040 38 V CA -0.734 61.563 62.300 -0.006 0.000 0.866 38 V CB 0.936 32.714 31.823 -0.075 0.000 1.019 38 V HN 0.411 nan 8.190 nan 0.000 0.468 39 V N 5.283 125.143 119.914 -0.091 0.000 2.383 39 V HA 0.351 4.471 4.120 -0.000 0.000 0.275 39 V C 0.216 176.101 176.094 -0.348 0.000 1.036 39 V CA -0.597 61.569 62.300 -0.222 0.000 0.889 39 V CB 1.138 32.874 31.823 -0.146 0.000 0.985 39 V HN 0.874 nan 8.190 nan 0.000 0.459 40 E N 4.532 124.440 120.200 -0.486 0.000 2.151 40 E HA 0.637 4.987 4.350 -0.000 0.000 0.275 40 E C -1.418 174.814 176.600 -0.612 0.000 0.936 40 E CA -0.268 55.906 56.400 -0.376 0.000 0.777 40 E CB 1.691 31.259 29.700 -0.220 0.000 1.108 40 E HN 0.557 nan 8.360 nan 0.000 0.401 41 F N 0.506 120.415 119.950 -0.067 0.000 2.576 41 F HA 0.430 4.957 4.527 -0.000 0.000 0.313 41 F C 0.136 175.925 175.800 -0.020 0.000 1.078 41 F CA -0.782 57.186 58.000 -0.053 0.000 0.921 41 F CB 2.402 41.372 39.000 -0.050 0.000 1.232 41 F HN 0.150 nan 8.300 nan 0.000 0.459 42 T N 3.739 118.401 114.554 0.181 0.000 2.848 42 T HA 0.680 5.030 4.350 -0.000 0.000 0.285 42 T C -0.610 174.168 174.700 0.130 0.000 0.995 42 T CA -0.648 61.526 62.100 0.123 0.000 0.970 42 T CB 1.214 70.127 68.868 0.074 0.000 0.976 42 T HN 0.420 nan 8.240 nan 0.000 0.441 43 M N 2.713 122.386 119.600 0.121 0.000 2.386 43 M HA 0.474 4.954 4.480 -0.000 0.000 0.293 43 M C -1.155 175.222 176.300 0.129 0.000 1.120 43 M CA -0.999 54.381 55.300 0.134 0.000 0.909 43 M CB 2.613 35.306 32.600 0.155 0.000 1.661 43 M HN 0.241 nan 8.290 nan 0.000 0.452 44 V N 4.134 124.113 119.914 0.107 0.000 2.394 44 V HA 0.407 4.527 4.120 -0.000 0.000 0.282 44 V C -0.057 176.060 176.094 0.039 0.000 1.031 44 V CA -0.600 61.742 62.300 0.068 0.000 0.881 44 V CB 1.452 33.304 31.823 0.047 0.000 0.982 44 V HN 0.674 nan 8.190 nan 0.000 0.451 45 I N 4.966 125.515 120.570 -0.035 0.000 2.452 45 I HA 0.218 4.388 4.170 -0.000 0.000 0.287 45 I C 0.390 176.390 176.117 -0.195 0.000 1.079 45 I CA 0.182 61.347 61.300 -0.225 0.000 1.387 45 I CB 0.421 38.143 38.000 -0.463 0.000 1.404 45 I HN 0.506 nan 8.210 nan 0.000 0.522 46 E N 6.693 126.786 120.200 -0.178 0.000 2.133 46 E HA 0.268 4.618 4.350 -0.000 0.000 0.274 46 E C -0.709 175.800 176.600 -0.151 0.000 0.930 46 E CA -0.551 55.779 56.400 -0.117 0.000 0.770 46 E CB 1.328 30.996 29.700 -0.054 0.000 1.104 46 E HN 0.478 nan 8.360 nan 0.000 0.403 47 E N 2.742 122.875 120.200 -0.111 0.000 2.217 47 E HA 0.148 4.498 4.350 -0.000 0.000 0.279 47 E C -0.335 176.254 176.600 -0.018 0.000 1.068 47 E CA 0.021 56.381 56.400 -0.066 0.000 0.882 47 E CB 0.422 30.119 29.700 -0.005 0.000 1.039 47 E HN 0.299 nan 8.360 nan 0.000 0.418 48 K N 1.442 121.832 120.400 -0.016 0.000 2.546 48 K HA 0.395 4.715 4.320 -0.000 0.000 0.264 48 K C -1.138 175.442 176.600 -0.032 0.000 0.937 48 K CA -1.057 55.227 56.287 -0.006 0.000 0.833 48 K CB 1.457 33.942 32.500 -0.026 0.000 1.378 48 K HN -0.010 nan 8.250 nan 0.000 0.432 49 K N 2.475 122.838 120.400 -0.061 0.000 2.339 49 K HA 0.313 4.633 4.320 -0.000 0.000 0.286 49 K C -0.065 176.443 176.600 -0.153 0.000 1.050 49 K CA -0.368 55.810 56.287 -0.183 0.000 0.956 49 K CB 0.247 32.628 32.500 -0.199 0.000 0.990 49 K HN 0.659 nan 8.250 nan 0.000 0.475 50 I N -1.119 119.332 120.570 -0.199 0.000 2.740 50 I HA 0.462 4.632 4.170 -0.000 0.000 0.303 50 I C -0.645 175.334 176.117 -0.230 0.000 1.044 50 I CA -1.335 59.858 61.300 -0.178 0.000 1.064 50 I CB 1.880 39.791 38.000 -0.149 0.000 1.249 50 I HN 0.086 nan 8.210 nan 0.000 0.433 51 V N 5.496 125.300 119.914 -0.184 0.000 2.370 51 V HA 0.268 4.388 4.120 -0.000 0.000 0.279 51 V C 0.914 176.878 176.094 -0.218 0.000 1.029 51 V CA -0.330 61.854 62.300 -0.193 0.000 0.870 51 V CB 1.287 33.035 31.823 -0.124 0.000 0.984 51 V HN 0.814 nan 8.190 nan 0.000 0.451 52 I N 0.615 120.998 120.570 -0.312 0.000 4.018 52 I HA 0.461 4.631 4.170 -0.000 0.000 0.337 52 I C 0.124 176.122 176.117 -0.198 0.000 1.327 52 I CA -0.100 61.002 61.300 -0.329 0.000 1.100 52 I CB 0.444 38.051 38.000 -0.656 0.000 1.025 52 I HN 0.665 nan 8.210 nan 0.000 0.396 53 D N -1.390 118.923 120.400 -0.145 0.000 2.677 53 D HA 0.192 4.832 4.640 -0.000 0.000 0.298 53 D C -0.241 176.038 176.300 -0.034 0.000 1.250 53 D CA -0.552 53.421 54.000 -0.045 0.000 0.888 53 D CB 0.571 41.398 40.800 0.045 0.000 1.397 53 D HN -0.219 nan 8.370 nan 0.000 0.461 54 D N -0.578 119.817 120.400 -0.008 0.000 2.312 54 D HA 0.103 4.743 4.640 -0.000 0.000 0.211 54 D C 1.789 178.090 176.300 0.003 0.000 0.964 54 D CA 1.347 55.344 54.000 -0.005 0.000 0.877 54 D CB -0.247 40.554 40.800 0.002 0.000 0.924 54 D HN 0.502 nan 8.370 nan 0.000 0.515 55 A N -0.161 122.671 122.820 0.019 0.000 2.119 55 A HA 0.311 4.631 4.320 -0.000 0.000 0.217 55 A C 1.898 179.489 177.584 0.011 0.000 1.153 55 A CA 1.348 53.404 52.037 0.032 0.000 0.692 55 A CB -0.285 18.763 19.000 0.080 0.000 0.799 55 A HN 0.272 nan 8.150 nan 0.000 0.458 56 G N -1.819 106.970 108.800 -0.019 0.000 2.141 56 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.231 56 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.231 56 G C 0.326 175.183 174.900 -0.071 0.000 0.984 56 G CA 0.236 45.309 45.100 -0.044 0.000 0.660 56 G HN 0.625 nan 8.290 nan 0.000 0.525 57 T N 1.648 116.152 114.554 -0.083 0.000 2.905 57 T HA 0.402 4.752 4.350 -0.000 0.000 0.299 57 T C 0.515 175.062 174.700 -0.255 0.000 1.024 57 T CA 1.254 63.258 62.100 -0.160 0.000 1.151 57 T CB 0.530 69.214 68.868 -0.306 0.000 0.987 57 T HN 0.780 nan 8.240 nan 0.000 0.535 58 E N 1.469 121.536 120.200 -0.222 0.000 2.227 58 E HA 0.711 5.061 4.350 -0.000 0.000 0.268 58 E C -1.313 175.104 176.600 -0.304 0.000 0.907 58 E CA -1.109 55.130 56.400 -0.268 0.000 0.786 58 E CB 1.520 31.091 29.700 -0.215 0.000 1.191 58 E HN 0.252 nan 8.360 nan 0.000 0.411 59 V N 1.945 121.627 119.914 -0.386 0.000 2.735 59 V HA 0.172 4.292 4.120 -0.000 0.000 0.310 59 V C -0.589 175.321 176.094 -0.308 0.000 1.061 59 V CA -0.960 61.135 62.300 -0.342 0.000 0.913 59 V CB 1.861 33.343 31.823 -0.568 0.000 1.005 59 V HN 0.729 nan 8.190 nan 0.000 0.428 60 H N 3.524 122.552 119.070 -0.070 0.000 3.004 60 H HA 0.467 5.023 4.556 -0.000 0.000 0.267 60 H C 0.334 175.590 175.328 -0.120 0.000 1.165 60 H CA 0.201 56.210 56.048 -0.065 0.000 1.450 60 H CB 0.993 30.747 29.762 -0.013 0.000 1.488 60 H HN 0.777 nan 8.280 nan 0.000 0.478 61 A N 4.234 127.026 122.820 -0.047 0.000 2.293 61 A HA 0.418 4.738 4.320 -0.000 0.000 0.302 61 A C 0.280 177.790 177.584 -0.123 0.000 1.119 61 A CA -0.705 51.295 52.037 -0.063 0.000 0.823 61 A CB 1.034 20.016 19.000 -0.030 0.000 1.097 61 A HN 0.703 nan 8.150 nan 0.000 0.491 62 M N 2.440 121.937 119.600 -0.173 0.000 2.066 62 M HA 0.553 5.032 4.480 -0.000 0.000 0.340 62 M C -0.634 175.516 176.300 -0.250 0.000 1.053 62 M CA -0.322 54.817 55.300 -0.268 0.000 0.983 62 M CB 0.861 33.274 32.600 -0.312 0.000 1.520 62 M HN 0.767 nan 8.290 nan 0.000 0.428 63 A N 5.743 128.409 122.820 -0.258 0.000 2.409 63 A HA 0.586 4.906 4.320 -0.000 0.000 0.300 63 A C -1.152 176.354 177.584 -0.130 0.000 1.273 63 A CA -0.542 51.418 52.037 -0.129 0.000 0.774 63 A CB 0.203 19.178 19.000 -0.041 0.000 1.144 63 A HN 0.772 nan 8.150 nan 0.000 0.472 64 F N 2.207 122.167 119.950 0.016 0.000 2.590 64 F HA 0.085 4.612 4.527 -0.000 0.000 0.389 64 F C 1.482 177.320 175.800 0.063 0.000 1.049 64 F CA 1.457 59.486 58.000 0.049 0.000 1.199 64 F CB 0.091 39.182 39.000 0.152 0.000 1.058 64 F HN 0.838 nan 8.300 nan 0.000 0.556 65 N N 1.996 120.830 118.700 0.223 0.000 2.753 65 N HA -0.225 4.515 4.740 -0.000 0.000 0.251 65 N C 0.970 176.547 175.510 0.112 0.000 1.097 65 N CA 1.422 54.567 53.050 0.158 0.000 0.786 65 N CB -1.104 37.494 38.487 0.184 0.000 1.137 65 N HN 1.140 nan 8.380 nan 0.000 0.566 66 G N -2.489 106.358 108.800 0.078 0.000 2.159 66 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.256 66 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.256 66 G C 0.110 175.043 174.900 0.055 0.000 0.977 66 G CA 1.371 46.498 45.100 0.045 0.000 0.652 66 G HN 1.399 nan 8.290 nan 0.000 0.531 67 T N -2.752 111.856 114.554 0.090 0.000 2.907 67 T HA 0.727 5.077 4.350 -0.000 0.000 0.292 67 T C -0.658 174.100 174.700 0.097 0.000 1.043 67 T CA -0.530 61.623 62.100 0.089 0.000 1.003 67 T CB 3.014 71.946 68.868 0.106 0.000 1.084 67 T HN 0.832 nan 8.240 nan 0.000 0.483 68 V N 4.047 124.005 119.914 0.072 0.000 2.376 68 V HA 0.480 4.600 4.120 -0.000 0.000 0.287 68 V C -2.084 174.020 176.094 0.017 0.000 1.015 68 V CA -1.870 60.470 62.300 0.066 0.000 0.834 68 V CB 1.392 33.277 31.823 0.105 0.000 1.001 68 V HN 0.844 nan 8.190 nan 0.000 0.428 69 P HA 0.212 nan 4.420 nan 0.000 0.275 69 P C 0.383 177.764 177.300 0.135 0.000 1.266 69 P CA 0.023 63.139 63.100 0.027 0.000 0.793 69 P CB 0.859 32.539 31.700 -0.033 0.000 1.074 70 G N 0.601 109.523 108.800 0.203 0.000 2.664 70 G HA2 0.280 4.240 3.960 -0.000 0.000 0.242 70 G HA3 0.280 4.240 3.960 -0.000 0.000 0.242 70 G C -2.282 172.803 174.900 0.309 0.000 1.225 70 G CA -0.833 44.458 45.100 0.319 0.000 0.849 70 G HN 0.420 nan 8.290 nan 0.000 0.581 71 P HA 0.136 nan 4.420 nan 0.000 0.274 71 P C -0.347 177.071 177.300 0.197 0.000 1.237 71 P CA -0.639 62.622 63.100 0.269 0.000 0.793 71 P CB 1.134 32.969 31.700 0.225 0.000 0.977 72 L N 2.659 123.932 121.223 0.083 0.000 2.361 72 L HA 0.216 4.556 4.340 -0.000 0.000 0.278 72 L C 0.353 177.207 176.870 -0.026 0.000 1.113 72 L CA 0.348 55.099 54.840 -0.147 0.000 0.849 72 L CB -0.297 41.576 42.059 -0.310 0.000 1.155 72 L HN 0.305 nan 8.230 nan 0.000 0.452 73 M N 4.870 124.406 119.600 -0.107 0.000 2.209 73 M HA 0.433 4.913 4.480 -0.000 0.000 0.355 73 M C -0.920 175.354 176.300 -0.044 0.000 1.171 73 M CA -0.549 54.600 55.300 -0.252 0.000 1.069 73 M CB 1.606 33.667 32.600 -0.899 0.000 1.622 73 M HN 0.261 nan 8.290 nan 0.000 0.459 74 V N 4.577 124.658 119.914 0.279 0.000 2.448 74 V HA 0.709 4.829 4.120 -0.000 0.000 0.295 74 V C -0.257 175.974 176.094 0.228 0.000 1.025 74 V CA -0.707 61.630 62.300 0.061 0.000 0.859 74 V CB 1.542 33.163 31.823 -0.337 0.000 0.988 74 V HN 0.752 nan 8.190 nan 0.000 0.431 75 V N 1.903 121.847 119.914 0.050 0.000 3.156 75 V HA 0.745 4.865 4.120 -0.000 0.000 0.310 75 V C -0.988 175.022 176.094 -0.140 0.000 1.234 75 V CA -0.868 61.464 62.300 0.053 0.000 1.065 75 V CB 2.279 34.136 31.823 0.057 0.000 1.088 75 V HN 0.827 nan 8.190 nan 0.000 0.451 76 H N -0.180 118.922 119.070 0.054 0.000 2.567 76 H HA 0.561 5.117 4.556 -0.000 0.000 0.345 76 H C -0.146 175.187 175.328 0.008 0.000 1.169 76 H CA -0.266 55.808 56.048 0.044 0.000 1.227 76 H CB 1.223 31.009 29.762 0.038 0.000 1.607 76 H HN 0.905 nan 8.280 nan 0.000 0.534 77 Q N 1.241 121.126 119.800 0.141 0.000 2.283 77 Q HA -0.107 4.233 4.340 -0.000 0.000 0.301 77 Q C -0.333 175.669 176.000 0.004 0.000 1.063 77 Q CA 0.585 56.425 55.803 0.062 0.000 0.952 77 Q CB 0.161 28.951 28.738 0.086 0.000 1.166 77 Q HN 0.731 nan 8.270 nan 0.000 0.381 78 D N 1.497 121.844 120.400 -0.089 0.000 2.946 78 D HA -0.173 4.467 4.640 -0.000 0.000 0.202 78 D C -0.783 175.364 176.300 -0.254 0.000 1.068 78 D CA 1.175 55.066 54.000 -0.182 0.000 1.011 78 D CB -0.598 40.147 40.800 -0.092 0.000 1.105 78 D HN 0.616 nan 8.370 nan 0.000 0.425 79 D N -0.686 119.617 120.400 -0.162 0.000 2.363 79 D HA 0.167 4.807 4.640 -0.000 0.000 0.240 79 D C 0.376 176.454 176.300 -0.369 0.000 1.236 79 D CA 0.358 54.281 54.000 -0.128 0.000 0.927 79 D CB 0.217 41.005 40.800 -0.020 0.000 1.150 79 D HN 0.069 nan 8.370 nan 0.000 0.458 80 Y N 0.136 120.343 120.300 -0.154 0.000 2.341 80 Y HA 0.359 4.909 4.550 0.000 0.000 0.337 80 Y C 0.306 176.001 175.900 -0.341 0.000 1.014 80 Y CA -0.734 57.210 58.100 -0.259 0.000 1.111 80 Y CB 1.150 39.501 38.460 -0.182 0.000 1.194 80 Y HN 0.118 nan 8.280 nan 0.000 0.462 81 L N 3.848 124.744 121.223 -0.545 0.000 2.264 81 L HA 0.432 4.772 4.340 -0.000 0.000 0.289 81 L C -0.476 176.161 176.870 -0.389 0.000 1.044 81 L CA -0.337 54.186 54.840 -0.528 0.000 0.807 81 L CB 0.861 42.331 42.059 -0.982 0.000 1.192 81 L HN 0.723 nan 8.230 nan 0.000 0.425 82 E N 5.122 125.251 120.200 -0.118 0.000 2.207 82 E HA 0.272 4.622 4.350 -0.000 0.000 0.250 82 E C -1.535 175.098 176.600 0.055 0.000 0.890 82 E CA -0.794 55.578 56.400 -0.046 0.000 0.749 82 E CB 1.414 31.082 29.700 -0.053 0.000 1.193 82 E HN 0.497 nan 8.360 nan 0.000 0.423 83 L N 4.167 125.447 121.223 0.094 0.000 2.275 83 L HA 0.423 4.763 4.340 -0.000 0.000 0.288 83 L C -0.676 176.269 176.870 0.124 0.000 1.046 83 L CA 0.051 54.990 54.840 0.164 0.000 0.805 83 L CB 1.643 43.847 42.059 0.241 0.000 1.193 83 L HN 0.366 nan 8.230 nan 0.000 0.426 84 T N 6.574 121.193 114.554 0.108 0.000 2.728 84 T HA 0.448 4.798 4.350 -0.000 0.000 0.296 84 T C -0.548 174.213 174.700 0.101 0.000 0.940 84 T CA -0.042 62.110 62.100 0.087 0.000 1.013 84 T CB 0.484 69.389 68.868 0.062 0.000 0.912 84 T HN 0.456 nan 8.240 nan 0.000 0.484 85 L N 5.563 126.848 121.223 0.104 0.000 2.313 85 L HA 0.657 4.997 4.340 -0.000 0.000 0.283 85 L C -1.098 175.833 176.870 0.101 0.000 1.013 85 L CA -0.515 54.395 54.840 0.118 0.000 0.816 85 L CB 0.916 43.060 42.059 0.141 0.000 1.236 85 L HN 0.606 nan 8.230 nan 0.000 0.419 86 I N 4.595 125.222 120.570 0.095 0.000 2.418 86 I HA 0.365 4.535 4.170 -0.000 0.000 0.287 86 I C -0.548 175.608 176.117 0.065 0.000 1.008 86 I CA -0.592 60.752 61.300 0.072 0.000 1.104 86 I CB 1.675 39.710 38.000 0.060 0.000 1.264 86 I HN 0.533 nan 8.210 nan 0.000 0.438 87 N N 8.973 127.716 118.700 0.071 0.000 2.546 87 N HA 0.364 5.104 4.740 -0.000 0.000 0.238 87 N C -2.607 172.941 175.510 0.063 0.000 0.984 87 N CA -2.135 50.963 53.050 0.080 0.000 0.935 87 N CB 1.159 39.727 38.487 0.135 0.000 1.122 87 N HN 0.211 nan 8.380 nan 0.000 0.510 88 P HA 0.075 nan 4.420 nan 0.000 0.272 88 P C 0.353 177.677 177.300 0.041 0.000 1.223 88 P CA 0.026 63.148 63.100 0.037 0.000 0.784 88 P CB 0.799 32.514 31.700 0.025 0.000 0.923 89 E N 0.325 120.545 120.200 0.034 0.000 2.338 89 E HA -0.132 4.218 4.350 -0.000 0.000 0.197 89 E C 0.988 177.606 176.600 0.030 0.000 1.007 89 E CA 1.379 57.798 56.400 0.032 0.000 0.849 89 E CB -0.951 28.764 29.700 0.025 0.000 0.774 89 E HN 0.478 nan 8.360 nan 0.000 0.506 90 T N -1.411 113.160 114.554 0.029 0.000 2.995 90 T HA -0.030 4.320 4.350 -0.000 0.000 0.269 90 T C 0.895 175.615 174.700 0.033 0.000 1.091 90 T CA 0.099 62.216 62.100 0.027 0.000 1.128 90 T CB -0.236 68.646 68.868 0.023 0.000 0.891 90 T HN -0.038 nan 8.240 nan 0.000 0.492 91 N N 2.063 120.789 118.700 0.044 0.000 2.354 91 N HA 0.248 4.988 4.740 -0.000 0.000 0.246 91 N C 1.411 176.956 175.510 0.059 0.000 1.285 91 N CA 0.729 53.819 53.050 0.066 0.000 0.925 91 N CB 1.124 39.679 38.487 0.113 0.000 1.174 91 N HN 0.515 nan 8.380 nan 0.000 0.478 92 T N -3.184 111.407 114.554 0.062 0.000 2.958 92 T HA 0.338 4.688 4.350 -0.000 0.000 0.256 92 T C 0.620 175.329 174.700 0.014 0.000 0.983 92 T CA -0.019 62.101 62.100 0.034 0.000 0.924 92 T CB -0.009 68.874 68.868 0.025 0.000 1.136 92 T HN 0.187 nan 8.240 nan 0.000 0.506 93 L N 1.699 122.922 121.223 -0.002 0.000 2.334 93 L HA 0.598 4.938 4.340 -0.000 0.000 0.270 93 L C 0.359 177.065 176.870 -0.273 0.000 1.018 93 L CA -1.379 53.386 54.840 -0.126 0.000 0.811 93 L CB 1.658 43.618 42.059 -0.165 0.000 1.271 93 L HN 0.153 nan 8.230 nan 0.000 0.443 94 M N 2.258 121.712 119.600 -0.243 0.000 2.245 94 M HA 0.201 4.681 4.480 -0.000 0.000 0.344 94 M C -0.867 175.147 176.300 -0.476 0.000 1.170 94 M CA 0.546 55.709 55.300 -0.229 0.000 1.135 94 M CB 0.034 32.562 32.600 -0.120 0.000 1.574 94 M HN 0.546 nan 8.290 nan 0.000 0.452 95 H N 2.920 122.000 119.070 0.017 0.000 2.946 95 H HA 0.602 5.158 4.556 -0.000 0.000 0.365 95 H C -0.869 174.473 175.328 0.023 0.000 1.197 95 H CA -0.780 55.271 56.048 0.005 0.000 1.131 95 H CB 1.882 31.640 29.762 -0.006 0.000 1.849 95 H HN 0.781 nan 8.280 nan 0.000 0.555 96 N N 0.449 119.259 118.700 0.184 0.000 3.364 96 N HA 0.365 5.105 4.740 -0.000 0.000 0.294 96 N C -1.531 174.090 175.510 0.184 0.000 1.562 96 N CA -0.673 52.462 53.050 0.142 0.000 0.862 96 N CB 1.991 40.518 38.487 0.066 0.000 1.691 96 N HN 0.641 nan 8.380 nan 0.000 0.572 97 I N -0.380 120.232 120.570 0.070 0.000 2.644 97 I HA 0.302 4.472 4.170 -0.000 0.000 0.291 97 I C -1.850 174.155 176.117 -0.187 0.000 1.180 97 I CA -0.474 60.781 61.300 -0.076 0.000 1.040 97 I CB 1.841 39.679 38.000 -0.269 0.000 1.255 97 I HN 0.563 nan 8.210 nan 0.000 0.422 98 D N 7.498 127.701 120.400 -0.328 0.000 2.392 98 D HA 0.295 4.935 4.640 -0.000 0.000 0.228 98 D C -1.326 174.735 176.300 -0.398 0.000 1.074 98 D CA -0.043 53.761 54.000 -0.327 0.000 0.838 98 D CB 0.639 41.174 40.800 -0.442 0.000 1.067 98 D HN 0.212 nan 8.370 nan 0.000 0.511 99 F N 3.034 122.832 119.950 -0.253 0.000 2.413 99 F HA 0.209 4.736 4.527 -0.000 0.000 0.359 99 F C 1.950 177.640 175.800 -0.183 0.000 1.122 99 F CA -0.394 57.435 58.000 -0.285 0.000 1.160 99 F CB 0.918 39.543 39.000 -0.625 0.000 1.146 99 F HN 0.514 nan 8.300 nan 0.000 0.514 100 H N 2.091 121.167 119.070 0.011 0.000 2.489 100 H HA -0.127 4.429 4.556 -0.000 0.000 0.293 100 H C 1.984 177.245 175.328 -0.111 0.000 1.066 100 H CA 0.583 56.664 56.048 0.055 0.000 1.305 100 H CB 0.415 30.322 29.762 0.242 0.000 1.386 100 H HN 0.766 nan 8.280 nan 0.000 0.551 101 A N 1.077 123.705 122.820 -0.319 0.000 2.119 101 A HA 0.200 4.520 4.320 -0.000 0.000 0.217 101 A C 1.403 178.578 177.584 -0.682 0.000 1.153 101 A CA 0.674 52.048 52.037 -1.105 0.000 0.692 101 A CB -0.095 18.386 19.000 -0.865 0.000 0.799 101 A HN 0.331 nan 8.150 nan 0.000 0.458 102 A N -0.953 121.462 122.820 -0.675 0.000 2.294 102 A HA 0.624 4.944 4.320 -0.000 0.000 0.330 102 A C -0.078 177.321 177.584 -0.308 0.000 1.133 102 A CA -0.233 51.361 52.037 -0.738 0.000 0.836 102 A CB 0.550 18.762 19.000 -1.313 0.000 1.190 102 A HN 0.150 nan 8.150 nan 0.000 0.492 103 T N 0.796 115.243 114.554 -0.179 0.000 2.809 103 T HA 0.672 5.022 4.350 -0.000 0.000 0.296 103 T C 0.101 174.773 174.700 -0.047 0.000 1.015 103 T CA 0.517 62.568 62.100 -0.083 0.000 0.954 103 T CB 0.741 69.584 68.868 -0.041 0.000 0.950 103 T HN 2.149 nan 8.240 nan 0.000 0.450 104 G N 1.914 110.690 108.800 -0.040 0.000 2.497 104 G HA2 0.424 4.383 3.960 -0.000 0.000 0.686 104 G HA3 0.424 4.383 3.960 -0.000 0.000 0.686 104 G C 0.155 175.048 174.900 -0.012 0.000 1.288 104 G CA -0.286 44.806 45.100 -0.015 0.000 0.899 104 G HN 1.681 nan 8.290 nan 0.000 0.608 105 A N -0.795 122.026 122.820 0.001 0.000 2.704 105 A HA 0.099 4.418 4.320 -0.000 0.000 0.299 105 A C 1.403 178.989 177.584 0.004 0.000 1.507 105 A CA 1.710 53.752 52.037 0.008 0.000 0.776 105 A CB -1.928 17.082 19.000 0.017 0.000 1.027 105 A HN 2.561 nan 8.150 nan 0.000 0.475 106 L N -4.010 117.213 121.223 0.000 0.000 3.634 106 L HA -0.233 4.107 4.340 -0.000 0.000 0.423 106 L C 1.523 178.387 176.870 -0.010 0.000 1.253 106 L CA 0.735 55.577 54.840 0.003 0.000 0.885 106 L CB -2.081 39.988 42.059 0.017 0.000 1.789 106 L HN 2.317 nan 8.230 nan 0.000 0.904 107 G N -1.475 107.305 108.800 -0.032 0.000 2.168 107 G HA2 0.038 3.998 3.960 -0.000 0.000 0.257 107 G HA3 0.038 3.998 3.960 -0.000 0.000 0.257 107 G C 1.191 176.063 174.900 -0.047 0.000 0.997 107 G CA 0.807 45.869 45.100 -0.064 0.000 0.708 107 G HN 1.922 nan 8.290 nan 0.000 0.520 108 G N -2.061 106.733 108.800 -0.010 0.000 2.253 108 G HA2 0.116 4.076 3.960 -0.000 0.000 0.209 108 G HA3 0.116 4.076 3.960 -0.000 0.000 0.209 108 G C 1.935 176.859 174.900 0.039 0.000 0.997 108 G CA 1.035 46.163 45.100 0.046 0.000 0.640 108 G HN 1.815 nan 8.290 nan 0.000 0.496 109 G N 0.921 109.726 108.800 0.009 0.000 2.440 109 G HA2 0.181 4.141 3.960 -0.000 0.000 0.218 109 G HA3 0.181 4.141 3.960 -0.000 0.000 0.218 109 G C 1.762 176.675 174.900 0.023 0.000 1.154 109 G CA 1.866 46.973 45.100 0.010 0.000 0.767 109 G HN 1.502 nan 8.290 nan 0.000 0.552 110 G N 0.167 108.980 108.800 0.022 0.000 2.559 110 G HA2 0.065 4.025 3.960 -0.000 0.000 0.216 110 G HA3 0.065 4.025 3.960 -0.000 0.000 0.216 110 G C 1.453 176.370 174.900 0.028 0.000 1.126 110 G CA 0.378 45.492 45.100 0.022 0.000 0.778 110 G HN 0.453 nan 8.290 nan 0.000 0.543 111 L N 0.494 121.739 121.223 0.038 0.000 2.693 111 L HA 0.204 4.544 4.340 -0.000 0.000 0.235 111 L C 1.788 178.690 176.870 0.054 0.000 1.127 111 L CA 0.798 55.665 54.840 0.045 0.000 0.914 111 L CB 0.598 42.689 42.059 0.052 0.000 1.193 111 L HN 0.228 nan 8.230 nan 0.000 0.502 112 T N -5.026 109.562 114.554 0.057 0.000 3.200 112 T HA 0.196 4.546 4.350 -0.000 0.000 0.284 112 T C 0.383 175.123 174.700 0.066 0.000 1.009 112 T CA -0.407 61.736 62.100 0.071 0.000 0.907 112 T CB -0.076 68.846 68.868 0.090 0.000 1.120 112 T HN 0.075 nan 8.240 nan 0.000 0.534 113 E N 2.771 122.999 120.200 0.046 0.000 2.161 113 E HA 0.254 4.604 4.350 -0.000 0.000 0.263 113 E C 0.046 176.669 176.600 0.038 0.000 1.185 113 E CA -0.144 56.277 56.400 0.034 0.000 0.938 113 E CB 0.083 29.791 29.700 0.014 0.000 1.023 113 E HN 0.712 nan 8.360 nan 0.000 0.433 114 I N 0.569 121.171 120.570 0.054 0.000 2.406 114 I HA 0.390 4.560 4.170 -0.000 0.000 0.290 114 I C -0.268 175.878 176.117 0.049 0.000 0.999 114 I CA -0.949 60.386 61.300 0.058 0.000 1.124 114 I CB 1.398 39.446 38.000 0.081 0.000 1.289 114 I HN 0.147 nan 8.210 nan 0.000 0.441 115 N N 6.028 124.748 118.700 0.033 0.000 2.445 115 N HA 0.371 5.111 4.740 -0.000 0.000 0.264 115 N C -2.579 172.958 175.510 0.045 0.000 1.227 115 N CA -1.243 51.821 53.050 0.024 0.000 0.963 115 N CB 0.543 39.037 38.487 0.012 0.000 1.188 115 N HN 0.452 nan 8.380 nan 0.000 0.491 116 P HA 0.010 nan 4.420 nan 0.000 0.262 116 P C 0.497 177.821 177.300 0.041 0.000 1.182 116 P CA 0.946 64.079 63.100 0.054 0.000 0.761 116 P CB 0.391 32.119 31.700 0.046 0.000 0.795 117 G N 1.354 110.179 108.800 0.042 0.000 2.157 117 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.239 117 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.239 117 G C -0.083 174.838 174.900 0.035 0.000 0.982 117 G CA -0.300 44.820 45.100 0.034 0.000 0.650 117 G HN 0.549 nan 8.290 nan 0.000 0.527 118 E N -0.070 120.156 120.200 0.043 0.000 2.244 118 E HA 0.623 4.973 4.350 -0.000 0.000 0.266 118 E C 0.049 176.680 176.600 0.051 0.000 0.914 118 E CA -0.785 55.641 56.400 0.043 0.000 0.794 118 E CB 1.571 31.295 29.700 0.041 0.000 1.210 118 E HN 0.496 nan 8.360 nan 0.000 0.414 119 K N -0.299 120.129 120.400 0.048 0.000 2.433 119 K HA 0.735 5.054 4.320 -0.000 0.000 0.252 119 K C -0.999 175.633 176.600 0.053 0.000 1.015 119 K CA -0.743 55.577 56.287 0.054 0.000 0.860 119 K CB 2.397 34.926 32.500 0.048 0.000 1.359 119 K HN 0.363 nan 8.250 nan 0.000 0.452 120 T N 0.575 115.166 114.554 0.062 0.000 2.932 120 T HA 0.501 4.851 4.350 -0.000 0.000 0.318 120 T C -1.730 173.011 174.700 0.068 0.000 1.265 120 T CA -0.801 61.336 62.100 0.062 0.000 1.036 120 T CB 0.847 69.757 68.868 0.070 0.000 1.209 120 T HN 0.578 nan 8.240 nan 0.000 0.484 121 I N 4.254 124.860 120.570 0.059 0.000 2.410 121 I HA 0.521 4.691 4.170 -0.000 0.000 0.286 121 I C -0.994 175.165 176.117 0.070 0.000 1.009 121 I CA -0.970 60.367 61.300 0.061 0.000 1.111 121 I CB 1.785 39.807 38.000 0.037 0.000 1.262 121 I HN 0.390 nan 8.210 nan 0.000 0.443 122 L N 7.375 128.658 121.223 0.099 0.000 2.322 122 L HA 0.572 4.912 4.340 -0.000 0.000 0.281 122 L C -0.485 176.447 176.870 0.102 0.000 1.014 122 L CA -0.156 54.757 54.840 0.121 0.000 0.815 122 L CB 1.376 43.549 42.059 0.191 0.000 1.247 122 L HN 0.576 nan 8.230 nan 0.000 0.421 123 R N 4.791 125.343 120.500 0.087 0.000 2.445 123 R HA 0.652 4.992 4.340 -0.000 0.000 0.308 123 R C -1.747 174.637 176.300 0.140 0.000 0.961 123 R CA -0.585 55.542 56.100 0.045 0.000 0.862 123 R CB 1.142 31.449 30.300 0.013 0.000 1.144 123 R HN 0.676 nan 8.270 nan 0.000 0.447 124 F N 0.848 120.776 119.950 -0.037 0.000 2.601 124 F HA 0.477 5.004 4.527 -0.000 0.000 0.309 124 F C -1.166 174.590 175.800 -0.073 0.000 1.089 124 F CA -1.248 56.717 58.000 -0.058 0.000 0.940 124 F CB 1.266 40.169 39.000 -0.163 0.000 1.273 124 F HN 0.275 nan 8.300 nan 0.000 0.450 125 K N 2.506 122.920 120.400 0.023 0.000 2.297 125 K HA 0.629 4.949 4.320 -0.000 0.000 0.286 125 K C -0.251 176.263 176.600 -0.143 0.000 1.053 125 K CA -0.376 55.706 56.287 -0.340 0.000 0.940 125 K CB 1.071 33.377 32.500 -0.324 0.000 1.019 125 K HN 0.932 nan 8.250 nan 0.000 0.475 126 A N 4.038 126.687 122.820 -0.285 0.000 2.990 126 A HA 0.064 4.384 4.320 -0.000 0.000 0.282 126 A C 1.061 178.585 177.584 -0.100 0.000 1.688 126 A CA -0.315 51.650 52.037 -0.120 0.000 1.391 126 A CB -0.644 18.260 19.000 -0.161 0.000 1.112 126 A HN 0.921 nan 8.150 nan 0.000 0.588 127 T N -1.362 113.148 114.554 -0.073 0.000 3.055 127 T HA 0.077 4.427 4.350 -0.000 0.000 0.265 127 T C 0.599 175.301 174.700 0.004 0.000 1.111 127 T CA 0.889 62.960 62.100 -0.048 0.000 1.118 127 T CB -0.223 68.624 68.868 -0.036 0.000 0.909 127 T HN 0.525 nan 8.240 nan 0.000 0.501 128 K N 2.388 122.802 120.400 0.023 0.000 2.426 128 K HA 0.462 4.782 4.320 -0.000 0.000 0.254 128 K C -3.083 173.656 176.600 0.232 0.000 0.936 128 K CA -2.442 53.923 56.287 0.129 0.000 0.801 128 K CB 2.394 35.010 32.500 0.193 0.000 1.139 128 K HN 0.038 nan 8.250 nan 0.000 0.424 129 P HA 0.309 nan 4.420 nan 0.000 0.279 129 P C -0.213 177.153 177.300 0.110 0.000 1.239 129 P CA 0.014 63.275 63.100 0.269 0.000 0.789 129 P CB 1.520 33.395 31.700 0.292 0.000 0.933 130 G N 0.871 109.613 108.800 -0.096 0.000 2.359 130 G HA2 0.322 4.282 3.960 -0.000 0.000 0.293 130 G HA3 0.322 4.282 3.960 -0.000 0.000 0.293 130 G C -1.136 173.386 174.900 -0.631 0.000 1.300 130 G CA -0.352 44.107 45.100 -1.067 0.000 0.888 130 G HN 0.501 nan 8.290 nan 0.000 0.541 131 V N -2.016 117.410 119.914 -0.812 0.000 2.481 131 V HA 0.923 5.043 4.120 -0.000 0.000 0.286 131 V C -0.565 175.213 176.094 -0.528 0.000 1.042 131 V CA -0.924 61.154 62.300 -0.371 0.000 0.928 131 V CB 0.874 32.559 31.823 -0.230 0.000 0.986 131 V HN 0.781 nan 8.190 nan 0.000 0.462 132 F N 1.685 121.597 119.950 -0.064 0.000 2.569 132 F HA 0.612 5.139 4.527 -0.000 0.000 0.312 132 F C 0.075 175.857 175.800 -0.030 0.000 1.109 132 F CA -1.050 56.956 58.000 0.009 0.000 0.919 132 F CB 2.190 41.235 39.000 0.075 0.000 1.211 132 F HN 0.416 nan 8.300 nan 0.000 0.446 133 V N 3.001 122.972 119.914 0.094 0.000 2.843 133 V HA 0.027 4.147 4.120 -0.000 0.000 0.305 133 V C -0.583 175.374 176.094 -0.228 0.000 1.065 133 V CA 0.012 62.215 62.300 -0.160 0.000 1.116 133 V CB 0.349 32.021 31.823 -0.251 0.000 0.968 133 V HN 0.646 nan 8.190 nan 0.000 0.487 134 Y N 2.946 123.071 120.300 -0.292 0.000 2.524 134 Y HA 0.884 5.434 4.550 -0.000 0.000 0.344 134 Y C -0.508 175.194 175.900 -0.331 0.000 1.012 134 Y CA -1.486 56.315 58.100 -0.499 0.000 1.068 134 Y CB 1.536 39.514 38.460 -0.803 0.000 1.249 134 Y HN 0.854 nan 8.280 nan 0.000 0.468 135 H N -0.584 118.434 119.070 -0.087 0.000 3.037 135 H HA 0.446 5.002 4.556 -0.000 0.000 0.336 135 H C -1.596 173.858 175.328 0.210 0.000 1.323 135 H CA -1.524 54.573 56.048 0.082 0.000 1.159 135 H CB 0.611 30.377 29.762 0.007 0.000 1.882 135 H HN 1.122 nan 8.280 nan 0.000 0.535 136 C N 1.886 121.519 119.300 0.556 0.000 2.662 136 C HA 0.701 5.161 4.460 -0.000 0.000 0.420 136 C C 0.813 176.017 174.990 0.356 0.000 1.314 136 C CA 0.795 60.059 59.018 0.409 0.000 1.963 136 C CB -1.257 26.687 27.740 0.339 0.000 2.686 136 C HN 0.934 nan 8.230 nan 0.000 0.609 137 A N 6.932 129.862 122.820 0.183 0.000 3.422 137 A HA 0.504 4.824 4.320 -0.000 0.000 0.271 137 A C -2.903 174.692 177.584 0.018 0.000 1.104 137 A CA -0.682 51.448 52.037 0.155 0.000 0.899 137 A CB 0.245 19.387 19.000 0.237 0.000 1.309 137 A HN 0.707 nan 8.150 nan 0.000 0.580 138 P HA 0.400 nan 4.420 nan 0.000 0.282 138 P C -2.745 174.513 177.300 -0.071 0.000 1.262 138 P CA -1.339 61.674 63.100 -0.146 0.000 0.773 138 P CB 0.269 31.759 31.700 -0.349 0.000 0.879 139 P HA -0.042 nan 4.420 nan 0.000 0.261 139 P C 1.199 178.502 177.300 0.004 0.000 1.165 139 P CA 1.682 64.782 63.100 0.001 0.000 0.759 139 P CB -0.083 31.617 31.700 0.000 0.000 0.772 140 G N 2.997 111.814 108.800 0.028 0.000 2.225 140 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 140 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 140 G C 0.525 175.473 174.900 0.081 0.000 0.988 140 G CA 0.100 45.223 45.100 0.038 0.000 0.625 140 G HN 0.500 nan 8.290 nan 0.000 0.527 141 M N 0.845 120.507 119.600 0.103 0.000 2.747 141 M HA 0.325 4.805 4.480 -0.000 0.000 0.402 141 M C 1.837 178.309 176.300 0.288 0.000 1.238 141 M CA -0.033 55.419 55.300 0.254 0.000 0.877 141 M CB 0.527 33.320 32.600 0.321 0.000 1.424 141 M HN 0.059 nan 8.290 nan 0.000 0.511 142 V N 2.532 122.550 119.914 0.173 0.000 2.223 142 V HA -0.156 3.964 4.120 -0.000 0.000 0.244 142 V C -0.275 175.930 176.094 0.185 0.000 1.045 142 V CA 2.291 64.680 62.300 0.147 0.000 1.000 142 V CB -1.711 30.178 31.823 0.111 0.000 0.635 142 V HN 0.271 nan 8.190 nan 0.000 0.445 143 P HA -0.202 nan 4.420 nan 0.000 0.218 143 P C 1.467 178.899 177.300 0.221 0.000 1.149 143 P CA 1.701 64.873 63.100 0.120 0.000 0.817 143 P CB -0.214 31.518 31.700 0.053 0.000 0.785 144 W N 1.466 122.844 121.300 0.130 0.000 2.321 144 W HA -0.192 4.468 4.660 -0.000 0.000 0.306 144 W C 2.464 179.080 176.519 0.162 0.000 1.217 144 W CA 1.680 59.119 57.345 0.157 0.000 1.257 144 W CB -1.362 28.266 29.460 0.280 0.000 1.145 144 W HN 0.110 nan 8.180 nan 0.000 0.509 145 H N -1.440 117.653 119.070 0.039 0.000 2.389 145 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 145 H C 2.173 177.470 175.328 -0.052 0.000 1.081 145 H CA 1.969 57.947 56.048 -0.117 0.000 1.345 145 H CB -0.411 29.355 29.762 0.008 0.000 1.393 145 H HN 0.031 nan 8.280 nan 0.000 0.520 146 V N 1.211 121.204 119.914 0.132 0.000 2.358 146 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 146 V C 2.653 178.752 176.094 0.008 0.000 1.047 146 V CA 1.580 63.913 62.300 0.055 0.000 1.035 146 V CB -0.378 31.418 31.823 -0.044 0.000 0.658 146 V HN 0.371 nan 8.190 nan 0.000 0.452 147 V N -2.854 117.085 119.914 0.043 0.000 3.573 147 V HA 0.129 4.249 4.120 -0.000 0.000 0.270 147 V C 1.567 177.728 176.094 0.113 0.000 1.221 147 V CA 1.203 63.547 62.300 0.074 0.000 1.163 147 V CB -0.125 31.835 31.823 0.228 0.000 0.847 147 V HN 0.408 nan 8.190 nan 0.000 0.468 148 S N 1.017 116.734 115.700 0.029 0.000 2.634 148 S HA 0.475 4.945 4.470 -0.000 0.000 0.221 148 S C 1.604 176.258 174.600 0.090 0.000 0.952 148 S CA 0.670 58.893 58.200 0.039 0.000 0.930 148 S CB 0.155 63.168 63.200 -0.311 0.000 0.780 148 S HN 1.314 nan 8.310 nan 0.000 0.498 149 G N 1.124 109.941 108.800 0.028 0.000 2.176 149 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.232 149 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.232 149 G C 0.440 175.358 174.900 0.030 0.000 0.986 149 G CA -0.348 44.761 45.100 0.015 0.000 0.643 149 G HN 0.691 nan 8.290 nan 0.000 0.522 150 G N 0.613 109.429 108.800 0.027 0.000 3.197 150 G HA2 0.528 4.488 3.960 -0.000 0.000 0.257 150 G HA3 0.528 4.488 3.960 -0.000 0.000 0.257 150 G C 0.116 175.233 174.900 0.363 0.000 0.835 150 G CA 0.548 45.705 45.100 0.094 0.000 2.001 150 G HN 1.461 nan 8.290 nan 0.000 0.625 151 N N -0.905 117.979 118.700 0.306 0.000 2.859 151 N HA 0.729 5.469 4.740 -0.000 0.000 0.250 151 N C -0.114 175.278 175.510 -0.198 0.000 1.341 151 N CA -0.364 52.733 53.050 0.078 0.000 0.881 151 N CB 1.153 39.642 38.487 0.005 0.000 1.516 151 N HN 0.222 nan 8.380 nan 0.000 0.503 152 G N -0.833 107.459 108.800 -0.847 0.000 2.772 152 G HA2 0.892 4.852 3.960 -0.000 0.000 0.284 152 G HA3 0.892 4.852 3.960 -0.000 0.000 0.284 152 G C -1.787 172.540 174.900 -0.955 0.000 1.217 152 G CA -0.309 44.257 45.100 -0.889 0.000 0.831 152 G HN 1.048 nan 8.290 nan 0.000 0.523 153 A N -0.956 121.427 122.820 -0.729 0.000 2.594 153 A HA 0.833 5.153 4.320 -0.000 0.000 0.291 153 A C -0.960 176.566 177.584 -0.097 0.000 1.105 153 A CA -0.260 51.541 52.037 -0.392 0.000 0.694 153 A CB 1.319 20.045 19.000 -0.457 0.000 1.291 153 A HN 1.863 nan 8.150 nan 0.000 0.410 154 I N -1.730 118.881 120.570 0.068 0.000 2.892 154 I HA 0.845 5.015 4.170 -0.000 0.000 0.306 154 I C -0.677 175.464 176.117 0.039 0.000 1.078 154 I CA -1.098 60.243 61.300 0.068 0.000 1.032 154 I CB 2.200 40.314 38.000 0.190 0.000 1.229 154 I HN 0.764 nan 8.210 nan 0.000 0.435 155 M N 5.018 124.610 119.600 -0.012 0.000 2.181 155 M HA 0.544 5.024 4.480 -0.000 0.000 0.323 155 M C -1.817 174.517 176.300 0.057 0.000 1.004 155 M CA -0.707 54.611 55.300 0.029 0.000 0.941 155 M CB 1.760 34.334 32.600 -0.043 0.000 1.579 155 M HN 0.550 nan 8.290 nan 0.000 0.427 156 V N 6.859 126.871 119.914 0.164 0.000 2.304 156 V HA 0.321 4.441 4.120 -0.000 0.000 0.269 156 V C 0.004 176.214 176.094 0.193 0.000 1.036 156 V CA -0.580 61.799 62.300 0.132 0.000 0.840 156 V CB 0.567 32.495 31.823 0.176 0.000 1.036 156 V HN 0.827 nan 8.190 nan 0.000 0.466 157 L N 7.100 128.330 121.223 0.010 0.000 2.417 157 L HA 0.338 4.678 4.340 -0.000 0.000 0.268 157 L C -2.068 174.873 176.870 0.118 0.000 1.158 157 L CA -1.561 53.282 54.840 0.006 0.000 0.819 157 L CB 0.833 42.756 42.059 -0.227 0.000 1.112 157 L HN 0.365 nan 8.230 nan 0.000 0.458 158 P HA 0.073 nan 4.420 nan 0.000 0.269 158 P C 0.022 177.442 177.300 0.201 0.000 1.215 158 P CA -0.183 63.000 63.100 0.138 0.000 0.780 158 P CB 0.477 32.229 31.700 0.086 0.000 0.898 159 R N 2.198 122.795 120.500 0.161 0.000 2.127 159 R HA -0.148 4.191 4.340 -0.000 0.000 0.238 159 R C 1.435 177.766 176.300 0.051 0.000 1.134 159 R CA 1.268 57.427 56.100 0.098 0.000 0.975 159 R CB -0.346 29.972 30.300 0.030 0.000 0.865 159 R HN 0.639 nan 8.270 nan 0.000 0.447 160 E N 1.059 121.307 120.200 0.080 0.000 2.403 160 E HA 0.081 4.430 4.350 -0.000 0.000 0.187 160 E C 0.677 177.318 176.600 0.069 0.000 1.073 160 E CA 0.613 57.068 56.400 0.093 0.000 0.888 160 E CB -0.093 29.695 29.700 0.146 0.000 1.035 160 E HN 0.292 nan 8.360 nan 0.000 0.471 161 G N 1.178 109.999 108.800 0.035 0.000 2.698 161 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.233 161 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.233 161 G C -0.386 174.396 174.900 -0.196 0.000 1.352 161 G CA -0.112 44.942 45.100 -0.077 0.000 0.879 161 G HN 0.265 nan 8.290 nan 0.000 0.567 162 L N 0.447 121.472 121.223 -0.331 0.000 2.395 162 L HA 0.653 4.993 4.340 -0.000 0.000 0.269 162 L C 0.603 177.189 176.870 -0.473 0.000 1.133 162 L CA -0.502 54.093 54.840 -0.408 0.000 0.812 162 L CB 1.183 42.999 42.059 -0.406 0.000 1.125 162 L HN 0.691 nan 8.230 nan 0.000 0.452 163 H N -1.043 117.960 119.070 -0.113 0.000 2.928 163 H HA 0.269 4.825 4.556 -0.000 0.000 0.371 163 H C -0.789 174.531 175.328 -0.013 0.000 1.186 163 H CA -0.882 55.118 56.048 -0.079 0.000 1.134 163 H CB 1.573 31.308 29.762 -0.045 0.000 1.824 163 H HN 0.650 nan 8.280 nan 0.000 0.554 164 D N 0.007 120.389 120.400 -0.031 0.000 2.376 164 D HA 0.075 4.715 4.640 -0.000 0.000 0.268 164 D C 1.675 178.011 176.300 0.059 0.000 1.252 164 D CA -0.107 53.822 54.000 -0.118 0.000 1.041 164 D CB -0.189 40.423 40.800 -0.313 0.000 1.109 164 D HN 0.646 nan 8.370 nan 0.000 0.552 165 G N -1.227 107.602 108.800 0.048 0.000 2.479 165 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.220 165 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.220 165 G C 0.776 175.704 174.900 0.047 0.000 1.115 165 G CA 0.541 45.679 45.100 0.064 0.000 0.757 165 G HN 0.480 nan 8.290 nan 0.000 0.560 166 K N -0.409 120.011 120.400 0.033 0.000 2.676 166 K HA 0.345 4.665 4.320 -0.000 0.000 0.205 166 K C 1.054 177.656 176.600 0.003 0.000 1.084 166 K CA 0.110 56.406 56.287 0.015 0.000 1.057 166 K CB 0.728 33.237 32.500 0.015 0.000 0.791 166 K HN 0.357 nan 8.250 nan 0.000 0.484 167 G N 1.635 110.435 108.800 -0.001 0.000 2.176 167 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.253 167 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.253 167 G C -0.109 174.834 174.900 0.071 0.000 0.979 167 G CA 0.070 45.148 45.100 -0.037 0.000 0.641 167 G HN 0.266 nan 8.290 nan 0.000 0.530 168 K N 1.286 121.733 120.400 0.079 0.000 2.258 168 K HA 0.691 5.011 4.320 -0.000 0.000 0.284 168 K C 0.845 177.488 176.600 0.070 0.000 1.051 168 K CA 0.518 56.842 56.287 0.062 0.000 0.923 168 K CB 1.097 33.583 32.500 -0.023 0.000 1.046 168 K HN 0.691 nan 8.250 nan 0.000 0.474 169 A N 4.266 127.106 122.820 0.034 0.000 2.540 169 A HA 0.155 4.475 4.320 -0.000 0.000 0.239 169 A C -0.504 176.886 177.584 -0.324 0.000 1.061 169 A CA 0.216 52.049 52.037 -0.341 0.000 0.758 169 A CB -0.183 18.660 19.000 -0.261 0.000 0.991 169 A HN 0.702 nan 8.150 nan 0.000 0.502 170 L N 2.834 123.806 121.223 -0.419 0.000 2.343 170 L HA 0.430 4.770 4.340 -0.000 0.000 0.278 170 L C -0.340 176.430 176.870 -0.165 0.000 0.996 170 L CA -0.238 54.348 54.840 -0.424 0.000 0.831 170 L CB 2.142 43.761 42.059 -0.733 0.000 1.232 170 L HN 0.713 nan 8.230 nan 0.000 0.413 171 T N 1.815 116.384 114.554 0.026 0.000 2.815 171 T HA 0.432 4.782 4.350 -0.000 0.000 0.289 171 T C -0.629 174.206 174.700 0.225 0.000 1.000 171 T CA -0.486 61.613 62.100 -0.000 0.000 0.958 171 T CB 0.601 69.415 68.868 -0.090 0.000 0.944 171 T HN 0.291 nan 8.240 nan 0.000 0.442 172 Y N 0.712 121.146 120.300 0.224 0.000 2.301 172 Y HA 0.487 5.037 4.550 -0.000 0.000 0.325 172 Y C 0.826 176.714 175.900 -0.020 0.000 1.203 172 Y CA -1.124 56.986 58.100 0.015 0.000 1.255 172 Y CB 0.495 38.908 38.460 -0.079 0.000 1.232 172 Y HN 0.413 nan 8.280 nan 0.000 0.501 173 D N 1.168 121.632 120.400 0.106 0.000 2.162 173 D HA -0.057 4.583 4.640 -0.000 0.000 0.203 173 D C 0.159 176.525 176.300 0.110 0.000 0.967 173 D CA 1.362 55.397 54.000 0.059 0.000 0.840 173 D CB 0.238 41.061 40.800 0.038 0.000 0.972 173 D HN 0.747 nan 8.370 nan 0.000 0.482 174 K N -0.341 120.154 120.400 0.159 0.000 2.536 174 K HA 0.570 4.890 4.320 -0.000 0.000 0.269 174 K C -1.498 175.077 176.600 -0.041 0.000 0.965 174 K CA -0.832 55.496 56.287 0.068 0.000 0.860 174 K CB 2.503 34.960 32.500 -0.071 0.000 1.423 174 K HN -0.055 nan 8.250 nan 0.000 0.438 175 I N 1.516 121.970 120.570 -0.192 0.000 2.582 175 I HA 0.490 4.660 4.170 -0.000 0.000 0.292 175 I C -1.890 174.016 176.117 -0.352 0.000 1.066 175 I CA -0.897 60.222 61.300 -0.301 0.000 1.053 175 I CB 1.560 39.355 38.000 -0.341 0.000 1.241 175 I HN 0.708 nan 8.210 nan 0.000 0.421 176 Y N 6.001 126.269 120.300 -0.052 0.000 2.499 176 Y HA 0.414 4.964 4.550 -0.000 0.000 0.347 176 Y C -1.088 174.794 175.900 -0.029 0.000 0.987 176 Y CA -0.554 57.492 58.100 -0.091 0.000 1.044 176 Y CB 1.732 40.082 38.460 -0.183 0.000 1.245 176 Y HN 0.424 nan 8.280 nan 0.000 0.461 177 Y N 2.443 122.740 120.300 -0.006 0.000 2.334 177 Y HA 0.649 5.199 4.550 -0.000 0.000 0.336 177 Y C -1.365 174.439 175.900 -0.159 0.000 0.960 177 Y CA -1.815 56.242 58.100 -0.072 0.000 1.164 177 Y CB 0.845 39.271 38.460 -0.057 0.000 1.155 177 Y HN 0.360 nan 8.280 nan 0.000 0.478 178 V N 6.819 126.439 119.914 -0.490 0.000 2.318 178 V HA 0.484 4.604 4.120 -0.000 0.000 0.271 178 V C 0.584 176.120 176.094 -0.929 0.000 1.030 178 V CA -0.428 61.417 62.300 -0.758 0.000 0.844 178 V CB 0.864 32.201 31.823 -0.809 0.000 1.015 178 V HN 1.003 nan 8.190 nan 0.000 0.460 179 G N 3.646 111.864 108.800 -0.969 0.000 2.325 179 G HA2 0.505 4.465 3.960 -0.000 0.000 0.298 179 G HA3 0.505 4.465 3.960 -0.000 0.000 0.298 179 G C -0.461 174.277 174.900 -0.271 0.000 1.134 179 G CA -0.282 44.453 45.100 -0.609 0.000 0.876 179 G HN 0.701 nan 8.290 nan 0.000 0.452 180 E N 1.383 121.512 120.200 -0.119 0.000 2.166 180 E HA 0.438 4.788 4.350 -0.000 0.000 0.275 180 E C -0.839 175.729 176.600 -0.054 0.000 0.941 180 E CA -0.723 55.724 56.400 0.079 0.000 0.784 180 E CB 1.339 31.225 29.700 0.310 0.000 1.115 180 E HN 0.344 nan 8.360 nan 0.000 0.399 181 Q N 3.527 123.233 119.800 -0.158 0.000 2.321 181 Q HA 0.205 4.545 4.340 -0.000 0.000 0.270 181 Q C -1.796 173.934 176.000 -0.451 0.000 1.032 181 Q CA -0.822 54.753 55.803 -0.379 0.000 0.784 181 Q CB 1.345 29.698 28.738 -0.643 0.000 1.264 181 Q HN 0.551 nan 8.270 nan 0.000 0.448 182 D N 3.361 123.538 120.400 -0.373 0.000 2.280 182 D HA 0.291 4.931 4.640 -0.000 0.000 0.243 182 D C -0.824 175.216 176.300 -0.433 0.000 1.129 182 D CA -0.115 53.684 54.000 -0.334 0.000 0.848 182 D CB 0.401 41.112 40.800 -0.148 0.000 1.107 182 D HN 0.226 nan 8.370 nan 0.000 0.471 183 F N 1.086 120.862 119.950 -0.291 0.000 2.492 183 F HA 0.358 4.885 4.527 -0.000 0.000 0.327 183 F C -0.453 175.105 175.800 -0.404 0.000 1.079 183 F CA -1.040 56.843 58.000 -0.195 0.000 0.967 183 F CB 1.606 40.502 39.000 -0.173 0.000 1.169 183 F HN 0.190 nan 8.300 nan 0.000 0.472 184 Y N 1.891 122.359 120.300 0.280 0.000 2.805 184 Y HA 0.508 5.058 4.550 -0.000 0.000 0.339 184 Y C -0.656 175.355 175.900 0.184 0.000 1.012 184 Y CA -0.983 57.235 58.100 0.198 0.000 1.262 184 Y CB 1.025 39.572 38.460 0.145 0.000 1.100 184 Y HN 0.152 nan 8.280 nan 0.000 0.559 185 V N 4.625 124.696 119.914 0.262 0.000 2.370 185 V HA 0.366 4.486 4.120 -0.000 0.000 0.279 185 V C -2.183 174.128 176.094 0.363 0.000 1.029 185 V CA -2.466 59.974 62.300 0.233 0.000 0.870 185 V CB 1.265 33.084 31.823 -0.006 0.000 0.984 185 V HN 0.426 nan 8.190 nan 0.000 0.451 186 P HA 0.198 nan 4.420 nan 0.000 0.266 186 P C -0.355 177.120 177.300 0.293 0.000 1.195 186 P CA 0.144 63.421 63.100 0.294 0.000 0.768 186 P CB 0.500 32.399 31.700 0.331 0.000 0.838 187 R N 1.698 122.295 120.500 0.161 0.000 2.732 187 R HA 0.359 4.699 4.340 -0.000 0.000 0.278 187 R C 0.137 176.444 176.300 0.011 0.000 0.976 187 R CA -0.845 55.271 56.100 0.027 0.000 0.963 187 R CB 1.003 31.247 30.300 -0.093 0.000 1.150 187 R HN 0.503 nan 8.270 nan 0.000 0.478 188 D N 0.236 120.618 120.400 -0.030 0.000 2.447 188 D HA -0.018 4.622 4.640 -0.000 0.000 0.265 188 D C 0.537 176.816 176.300 -0.035 0.000 1.250 188 D CA -0.389 53.595 54.000 -0.027 0.000 1.046 188 D CB 0.558 41.336 40.800 -0.037 0.000 1.095 188 D HN 0.315 nan 8.370 nan 0.000 0.555 189 E N -0.833 119.350 120.200 -0.028 0.000 2.338 189 E HA -0.094 4.256 4.350 -0.000 0.000 0.197 189 E C 0.510 177.088 176.600 -0.036 0.000 1.007 189 E CA 0.532 56.916 56.400 -0.026 0.000 0.849 189 E CB -0.246 29.443 29.700 -0.018 0.000 0.774 189 E HN 0.398 nan 8.360 nan 0.000 0.506 190 N N -0.229 118.443 118.700 -0.047 0.000 2.270 190 N HA 0.054 4.794 4.740 -0.000 0.000 0.198 190 N C 0.805 176.266 175.510 -0.083 0.000 1.117 190 N CA 0.700 53.717 53.050 -0.055 0.000 0.845 190 N CB 1.207 39.664 38.487 -0.049 0.000 0.980 190 N HN 0.212 nan 8.380 nan 0.000 0.486 191 G N 1.213 109.951 108.800 -0.103 0.000 2.147 191 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.244 191 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.244 191 G C 0.098 174.830 174.900 -0.280 0.000 1.005 191 G CA 0.462 45.461 45.100 -0.168 0.000 0.713 191 G HN 0.403 nan 8.290 nan 0.000 0.515 192 K N 0.335 120.606 120.400 -0.215 0.000 2.130 192 K HA 0.635 4.955 4.320 -0.000 0.000 0.268 192 K C 0.127 176.607 176.600 -0.199 0.000 0.983 192 K CA -1.081 55.070 56.287 -0.226 0.000 0.893 192 K CB 0.340 32.781 32.500 -0.099 0.000 1.066 192 K HN 0.168 nan 8.250 nan 0.000 0.450 193 Y N 2.683 122.995 120.300 0.019 0.000 2.526 193 Y HA 0.089 4.639 4.550 -0.000 0.000 0.330 193 Y C 0.631 176.528 175.900 -0.005 0.000 1.156 193 Y CA 0.128 58.248 58.100 0.033 0.000 1.419 193 Y CB 0.705 39.197 38.460 0.055 0.000 1.250 193 Y HN 0.348 nan 8.280 nan 0.000 0.540 194 K N 3.821 124.315 120.400 0.156 0.000 2.118 194 K HA 0.361 4.681 4.320 -0.000 0.000 0.264 194 K C -0.576 175.965 176.600 -0.099 0.000 1.000 194 K CA -0.818 55.439 56.287 -0.049 0.000 0.929 194 K CB 0.923 33.326 32.500 -0.162 0.000 1.021 194 K HN 0.512 nan 8.250 nan 0.000 0.463 195 K N 1.649 121.895 120.400 -0.257 0.000 2.208 195 K HA 0.401 4.721 4.320 -0.000 0.000 0.247 195 K C -1.157 175.219 176.600 -0.373 0.000 0.953 195 K CA -0.780 55.409 56.287 -0.163 0.000 0.837 195 K CB 1.249 33.708 32.500 -0.068 0.000 1.131 195 K HN 0.383 nan 8.250 nan 0.000 0.431 196 Y N -0.008 120.388 120.300 0.160 0.000 2.512 196 Y HA 0.150 4.699 4.550 -0.000 0.000 0.348 196 Y C 1.139 177.213 175.900 0.290 0.000 0.990 196 Y CA -0.747 57.478 58.100 0.209 0.000 1.033 196 Y CB 2.008 40.604 38.460 0.226 0.000 1.259 196 Y HN 0.659 nan 8.280 nan 0.000 0.461 197 E N 1.503 121.879 120.200 0.293 0.000 2.046 197 E HA 0.086 4.436 4.350 -0.000 0.000 0.190 197 E C -0.031 176.654 176.600 0.142 0.000 0.982 197 E CA 0.983 57.499 56.400 0.194 0.000 0.800 197 E CB 0.218 29.984 29.700 0.110 0.000 0.756 197 E HN 0.584 nan 8.360 nan 0.000 0.449 198 A N 0.032 122.840 122.820 -0.019 0.000 2.413 198 A HA 0.371 4.691 4.320 -0.000 0.000 0.307 198 A C -2.126 175.129 177.584 -0.547 0.000 1.087 198 A CA -1.432 50.463 52.037 -0.238 0.000 0.750 198 A CB 0.844 19.802 19.000 -0.071 0.000 1.296 198 A HN -0.145 nan 8.150 nan 0.000 0.423 199 P HA -0.202 nan 4.420 nan 0.000 0.216 199 P C 1.586 178.940 177.300 0.090 0.000 1.154 199 P CA 2.359 65.293 63.100 -0.278 0.000 0.865 199 P CB -0.047 31.608 31.700 -0.075 0.000 0.789 200 G N 0.226 109.062 108.800 0.059 0.000 2.422 200 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 200 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 200 G C 1.123 176.012 174.900 -0.019 0.000 1.146 200 G CA 0.878 46.003 45.100 0.042 0.000 0.769 200 G HN 0.179 nan 8.290 nan 0.000 0.547 201 D N 1.137 121.526 120.400 -0.018 0.000 2.149 201 D HA -0.060 4.580 4.640 -0.000 0.000 0.198 201 D C 2.651 178.858 176.300 -0.155 0.000 0.990 201 D CA 1.266 55.285 54.000 0.032 0.000 0.839 201 D CB -0.374 40.546 40.800 0.200 0.000 0.948 201 D HN 0.361 nan 8.370 nan 0.000 0.460 202 A N -0.463 122.090 122.820 -0.446 0.000 2.119 202 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 202 A C 1.954 179.299 177.584 -0.398 0.000 1.152 202 A CA 0.385 51.870 52.037 -0.919 0.000 0.708 202 A CB -0.744 17.808 19.000 -0.748 0.000 0.805 202 A HN 0.305 nan 8.150 nan 0.000 0.460 203 Y N 1.324 121.376 120.300 -0.413 0.000 2.030 203 Y HA -0.299 4.251 4.550 -0.000 0.000 0.274 203 Y C 2.351 177.976 175.900 -0.459 0.000 1.153 203 Y CA 2.449 60.144 58.100 -0.674 0.000 1.115 203 Y CB 0.002 37.914 38.460 -0.913 0.000 0.969 203 Y HN 0.358 nan 8.280 nan 0.000 0.488 204 E N 0.141 120.126 120.200 -0.358 0.000 2.077 204 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 204 E C 1.819 178.262 176.600 -0.263 0.000 0.989 204 E CA 1.418 57.618 56.400 -0.333 0.000 0.800 204 E CB -0.497 29.143 29.700 -0.100 0.000 0.746 204 E HN 0.626 nan 8.360 nan 0.000 0.452 205 D N 0.446 120.749 120.400 -0.161 0.000 2.117 205 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 205 D C 1.911 178.164 176.300 -0.078 0.000 0.987 205 D CA 1.395 55.362 54.000 -0.055 0.000 0.829 205 D CB -0.416 40.435 40.800 0.086 0.000 0.961 205 D HN 0.141 nan 8.370 nan 0.000 0.460 206 T N 0.640 115.099 114.554 -0.158 0.000 2.737 206 T HA -0.080 4.270 4.350 -0.000 0.000 0.265 206 T C 2.302 176.906 174.700 -0.159 0.000 1.038 206 T CA 0.662 62.716 62.100 -0.076 0.000 1.144 206 T CB -0.375 68.493 68.868 0.000 0.000 0.866 206 T HN -0.043 nan 8.240 nan 0.000 0.434 207 V N 1.806 121.481 119.914 -0.398 0.000 2.324 207 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 207 V C 2.510 178.481 176.094 -0.205 0.000 1.060 207 V CA 1.923 63.995 62.300 -0.381 0.000 1.042 207 V CB -0.588 30.881 31.823 -0.589 0.000 0.650 207 V HN 0.470 nan 8.190 nan 0.000 0.450 208 K N -0.222 120.085 120.400 -0.154 0.000 2.063 208 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 208 K C 1.982 178.571 176.600 -0.018 0.000 1.048 208 K CA 1.941 58.185 56.287 -0.071 0.000 0.928 208 K CB -0.198 32.277 32.500 -0.041 0.000 0.713 208 K HN 0.363 nan 8.250 nan 0.000 0.442 209 V N 1.288 121.216 119.914 0.023 0.000 2.379 209 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 209 V C 2.336 178.494 176.094 0.105 0.000 1.044 209 V CA 1.855 64.226 62.300 0.120 0.000 1.036 209 V CB -0.404 31.552 31.823 0.222 0.000 0.664 209 V HN 0.381 nan 8.190 nan 0.000 0.453 210 M N -0.481 119.075 119.600 -0.074 0.000 2.106 210 M HA -0.234 4.246 4.480 -0.000 0.000 0.259 210 M C 2.391 178.567 176.300 -0.205 0.000 1.068 210 M CA 1.948 57.014 55.300 -0.391 0.000 1.100 210 M CB -0.556 31.794 32.600 -0.417 0.000 1.351 210 M HN 0.188 nan 8.290 nan 0.000 0.404 211 R N -0.193 120.241 120.500 -0.109 0.000 2.193 211 R HA -0.101 4.239 4.340 -0.000 0.000 0.229 211 R C 2.293 178.585 176.300 -0.013 0.000 1.110 211 R CA 1.772 57.836 56.100 -0.061 0.000 0.988 211 R CB -0.719 29.549 30.300 -0.053 0.000 0.871 211 R HN 0.557 nan 8.270 nan 0.000 0.458 212 T N -1.165 113.402 114.554 0.022 0.000 3.007 212 T HA -0.040 4.310 4.350 -0.000 0.000 0.270 212 T C 1.230 175.981 174.700 0.085 0.000 1.107 212 T CA 0.670 62.806 62.100 0.059 0.000 1.118 212 T CB -0.247 68.674 68.868 0.087 0.000 0.889 212 T HN 0.343 nan 8.240 nan 0.000 0.506 213 L N 0.030 121.310 121.223 0.095 0.000 4.367 213 L HA -0.145 4.195 4.340 -0.000 0.000 0.424 213 L C -0.381 176.623 176.870 0.225 0.000 1.152 213 L CA 0.733 55.657 54.840 0.139 0.000 0.974 213 L CB -2.868 39.237 42.059 0.077 0.000 2.012 213 L HN 0.391 nan 8.230 nan 0.000 0.922 214 T N 0.839 115.553 114.554 0.267 0.000 2.963 214 T HA 0.425 4.775 4.350 -0.000 0.000 0.343 214 T C -2.103 172.677 174.700 0.133 0.000 1.146 214 T CA -1.062 61.142 62.100 0.173 0.000 1.016 214 T CB 1.587 70.518 68.868 0.105 0.000 1.046 214 T HN -0.010 nan 8.240 nan 0.000 0.496 215 P HA 0.115 nan 4.420 nan 0.000 0.269 215 P C 1.129 178.308 177.300 -0.202 0.000 1.209 215 P CA -0.213 62.560 63.100 -0.545 0.000 0.776 215 P CB 0.755 32.053 31.700 -0.671 0.000 0.876 216 T N -1.245 113.239 114.554 -0.118 0.000 3.014 216 T HA -0.004 4.346 4.350 -0.000 0.000 0.263 216 T C 0.257 174.842 174.700 -0.193 0.000 1.078 216 T CA 0.936 63.040 62.100 0.007 0.000 1.135 216 T CB -0.537 68.486 68.868 0.258 0.000 0.895 216 T HN 0.508 nan 8.240 nan 0.000 0.480 217 H N -0.851 118.142 119.070 -0.129 0.000 2.894 217 H HA 0.707 5.263 4.556 -0.000 0.000 0.367 217 H C -1.502 173.745 175.328 -0.134 0.000 1.144 217 H CA -0.850 55.138 56.048 -0.099 0.000 1.180 217 H CB 2.320 32.059 29.762 -0.039 0.000 1.758 217 H HN 0.019 nan 8.280 nan 0.000 0.541 218 V N 3.380 123.257 119.914 -0.062 0.000 2.462 218 V HA 0.473 4.593 4.120 -0.000 0.000 0.288 218 V C -0.670 175.274 176.094 -0.251 0.000 1.020 218 V CA -0.744 61.457 62.300 -0.164 0.000 0.857 218 V CB 1.356 33.063 31.823 -0.193 0.000 1.013 218 V HN 0.670 nan 8.190 nan 0.000 0.431 219 V N 1.332 121.111 119.914 -0.225 0.000 3.040 219 V HA 0.794 4.914 4.120 -0.000 0.000 0.312 219 V C -1.197 174.772 176.094 -0.208 0.000 1.115 219 V CA -0.833 61.309 62.300 -0.264 0.000 0.998 219 V CB 2.431 34.233 31.823 -0.035 0.000 1.042 219 V HN 0.410 nan 8.190 nan 0.000 0.433 220 F N 1.597 121.475 119.950 -0.120 0.000 2.421 220 F HA 0.571 5.098 4.527 -0.000 0.000 0.337 220 F C 1.235 176.934 175.800 -0.167 0.000 1.105 220 F CA -0.752 57.142 58.000 -0.177 0.000 1.049 220 F CB 0.616 39.507 39.000 -0.182 0.000 1.139 220 F HN 0.930 nan 8.300 nan 0.000 0.479 221 N N 1.524 120.221 118.700 -0.005 0.000 2.735 221 N HA -0.238 4.502 4.740 -0.000 0.000 0.248 221 N C 1.003 176.509 175.510 -0.006 0.000 1.083 221 N CA 0.659 53.673 53.050 -0.060 0.000 0.703 221 N CB -0.714 37.719 38.487 -0.091 0.000 1.005 221 N HN 1.185 nan 8.380 nan 0.000 0.550 222 G N -2.054 106.767 108.800 0.035 0.000 2.195 222 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.246 222 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.246 222 G C -0.036 174.928 174.900 0.107 0.000 0.984 222 G CA 0.644 45.810 45.100 0.109 0.000 0.633 222 G HN 1.376 nan 8.290 nan 0.000 0.525 223 A N -1.176 121.667 122.820 0.038 0.000 2.605 223 A HA 0.745 5.065 4.320 -0.000 0.000 0.294 223 A C -0.134 177.425 177.584 -0.041 0.000 1.062 223 A CA 0.103 52.132 52.037 -0.013 0.000 0.682 223 A CB 1.043 20.016 19.000 -0.046 0.000 1.278 223 A HN 1.506 nan 8.150 nan 0.000 0.410 224 V N 1.638 121.526 119.914 -0.043 0.000 2.584 224 V HA 0.340 4.460 4.120 -0.000 0.000 0.303 224 V C 1.739 177.787 176.094 -0.076 0.000 1.035 224 V CA 2.086 64.344 62.300 -0.071 0.000 1.172 224 V CB 0.224 32.027 31.823 -0.033 0.000 0.896 224 V HN 2.504 nan 8.190 nan 0.000 0.486 225 G N 3.837 112.571 108.800 -0.110 0.000 2.166 225 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.260 225 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.260 225 G C 1.000 175.843 174.900 -0.095 0.000 0.986 225 G CA 0.559 45.592 45.100 -0.112 0.000 0.683 225 G HN 1.459 nan 8.290 nan 0.000 0.527 226 A N -0.604 122.171 122.820 -0.075 0.000 1.978 226 A HA 0.272 4.592 4.320 -0.000 0.000 0.220 226 A C 1.782 179.316 177.584 -0.083 0.000 1.170 226 A CA 1.579 53.580 52.037 -0.060 0.000 0.636 226 A CB -0.118 18.858 19.000 -0.041 0.000 0.810 226 A HN 0.954 nan 8.150 nan 0.000 0.448 227 L N 1.102 122.261 121.223 -0.108 0.000 3.084 227 L HA 0.239 4.579 4.340 -0.000 0.000 0.238 227 L C 0.302 177.052 176.870 -0.199 0.000 1.327 227 L CA -0.096 54.642 54.840 -0.171 0.000 1.094 227 L CB -0.154 41.778 42.059 -0.212 0.000 1.477 227 L HN 0.448 nan 8.230 nan 0.000 0.514 228 T N -4.298 110.158 114.554 -0.164 0.000 2.838 228 T HA 0.812 5.162 4.350 -0.000 0.000 0.292 228 T C 0.606 175.296 174.700 -0.018 0.000 1.113 228 T CA 0.035 62.044 62.100 -0.151 0.000 1.008 228 T CB 2.447 71.139 68.868 -0.294 0.000 1.259 228 T HN 0.342 nan 8.240 nan 0.000 0.520 229 G N 2.074 110.918 108.800 0.073 0.000 2.583 229 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.292 229 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.292 229 G C 0.428 175.356 174.900 0.048 0.000 1.203 229 G CA 0.975 46.114 45.100 0.065 0.000 0.987 229 G HN 1.357 nan 8.290 nan 0.000 0.554 230 D N 0.497 120.918 120.400 0.036 0.000 2.349 230 D HA 0.108 4.748 4.640 -0.000 0.000 0.224 230 D C 1.542 177.866 176.300 0.039 0.000 1.029 230 D CA 0.963 54.987 54.000 0.040 0.000 0.879 230 D CB 0.101 40.925 40.800 0.040 0.000 0.906 230 D HN 0.351 nan 8.370 nan 0.000 0.528 231 K N 0.387 120.795 120.400 0.014 0.000 2.358 231 K HA 0.342 4.662 4.320 -0.000 0.000 0.200 231 K C 0.559 177.102 176.600 -0.095 0.000 1.030 231 K CA -0.290 55.990 56.287 -0.011 0.000 1.097 231 K CB 0.499 32.988 32.500 -0.019 0.000 0.862 231 K HN 0.193 nan 8.250 nan 0.000 0.534 232 A N 1.622 124.397 122.820 -0.076 0.000 2.561 232 A HA 0.096 4.416 4.320 -0.000 0.000 0.234 232 A C 0.499 177.920 177.584 -0.271 0.000 1.055 232 A CA 0.081 52.034 52.037 -0.139 0.000 0.756 232 A CB -0.131 18.871 19.000 0.003 0.000 0.986 232 A HN 0.252 nan 8.150 nan 0.000 0.505 233 M N 1.657 120.889 119.600 -0.613 0.000 2.245 233 M HA 0.276 4.756 4.480 -0.000 0.000 0.330 233 M C 0.808 176.853 176.300 -0.425 0.000 1.098 233 M CA 0.682 55.410 55.300 -0.953 0.000 1.172 233 M CB 0.516 31.838 32.600 -2.130 0.000 1.467 233 M HN 0.881 nan 8.290 nan 0.000 0.454 234 T N -0.551 113.983 114.554 -0.034 0.000 2.906 234 T HA 0.924 5.274 4.350 -0.000 0.000 0.295 234 T C -0.861 173.973 174.700 0.224 0.000 1.061 234 T CA -0.883 61.296 62.100 0.131 0.000 1.000 234 T CB 2.069 71.017 68.868 0.133 0.000 1.103 234 T HN 0.868 nan 8.240 nan 0.000 0.486 235 A N 0.748 123.582 122.820 0.024 0.000 2.557 235 A HA 1.022 5.342 4.320 -0.000 0.000 0.292 235 A C -1.147 176.360 177.584 -0.130 0.000 1.139 235 A CA -0.704 51.270 52.037 -0.104 0.000 0.665 235 A CB 0.948 19.677 19.000 -0.453 0.000 1.285 235 A HN 1.805 nan 8.150 nan 0.000 0.433 236 A N -0.567 122.201 122.820 -0.086 0.000 2.469 236 A HA 0.699 5.019 4.320 -0.000 0.000 0.299 236 A C -0.436 177.159 177.584 0.018 0.000 1.098 236 A CA -0.499 51.526 52.037 -0.021 0.000 0.737 236 A CB 0.898 19.910 19.000 0.021 0.000 1.312 236 A HN 1.652 nan 8.150 nan 0.000 0.414 237 V N 1.338 121.289 119.914 0.062 0.000 2.644 237 V HA 0.327 4.447 4.120 -0.000 0.000 0.305 237 V C 1.696 177.827 176.094 0.062 0.000 1.053 237 V CA 2.195 64.549 62.300 0.091 0.000 1.186 237 V CB 0.130 32.005 31.823 0.085 0.000 0.895 237 V HN 2.220 nan 8.190 nan 0.000 0.490 238 G N 3.334 112.165 108.800 0.052 0.000 2.225 238 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 238 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 238 G C 0.221 175.140 174.900 0.031 0.000 0.988 238 G CA 0.374 45.489 45.100 0.025 0.000 0.625 238 G HN 0.809 nan 8.290 nan 0.000 0.527 239 E N 1.044 121.280 120.200 0.060 0.000 2.313 239 E HA 0.495 4.845 4.350 -0.000 0.000 0.276 239 E C 0.137 176.767 176.600 0.051 0.000 1.031 239 E CA -0.496 55.941 56.400 0.062 0.000 0.857 239 E CB 0.322 30.064 29.700 0.070 0.000 1.040 239 E HN 0.332 nan 8.360 nan 0.000 0.408 240 K N 2.926 123.319 120.400 -0.013 0.000 2.234 240 K HA 0.333 4.653 4.320 -0.000 0.000 0.277 240 K C -1.176 175.296 176.600 -0.214 0.000 1.038 240 K CA -0.616 55.559 56.287 -0.187 0.000 0.888 240 K CB 1.660 34.079 32.500 -0.134 0.000 1.091 240 K HN 0.202 nan 8.250 nan 0.000 0.467 241 V N 4.573 124.312 119.914 -0.291 0.000 2.487 241 V HA 0.267 4.387 4.120 -0.000 0.000 0.298 241 V C -0.782 175.159 176.094 -0.256 0.000 1.028 241 V CA -1.024 61.212 62.300 -0.106 0.000 0.860 241 V CB 1.528 33.478 31.823 0.211 0.000 0.991 241 V HN 0.575 nan 8.190 nan 0.000 0.427 242 L N 6.539 127.611 121.223 -0.253 0.000 2.292 242 L HA 0.616 4.956 4.340 -0.000 0.000 0.284 242 L C -0.493 176.355 176.870 -0.036 0.000 1.065 242 L CA 0.317 55.046 54.840 -0.185 0.000 0.806 242 L CB 0.915 42.696 42.059 -0.464 0.000 1.175 242 L HN 0.552 nan 8.230 nan 0.000 0.431 243 I N 6.099 126.726 120.570 0.095 0.000 2.390 243 I HA 0.300 4.470 4.170 -0.000 0.000 0.283 243 I C -0.670 175.574 176.117 0.212 0.000 1.016 243 I CA -0.782 60.605 61.300 0.145 0.000 1.151 243 I CB 1.557 39.630 38.000 0.120 0.000 1.293 243 I HN 0.226 nan 8.210 nan 0.000 0.458 244 V N 5.670 125.697 119.914 0.187 0.000 2.498 244 V HA 0.252 4.372 4.120 -0.000 0.000 0.279 244 V C -0.381 175.923 176.094 0.349 0.000 1.048 244 V CA -0.325 62.123 62.300 0.247 0.000 0.967 244 V CB 1.115 33.028 31.823 0.150 0.000 0.988 244 V HN 0.649 nan 8.190 nan 0.000 0.473 245 H N 2.666 121.889 119.070 0.254 0.000 2.667 245 H HA 0.662 5.218 4.556 0.000 0.000 0.353 245 H C -0.319 175.120 175.328 0.184 0.000 1.072 245 H CA -0.212 55.959 56.048 0.206 0.000 1.214 245 H CB 1.642 31.551 29.762 0.246 0.000 1.600 245 H HN 0.797 nan 8.280 nan 0.000 0.527 246 S N 4.564 120.469 115.700 0.341 0.000 2.599 246 S HA 0.471 4.941 4.470 -0.000 0.000 0.294 246 S C -1.201 173.513 174.600 0.191 0.000 1.094 246 S CA -0.933 57.418 58.200 0.251 0.000 0.931 246 S CB 2.472 65.805 63.200 0.221 0.000 1.093 246 S HN 0.614 nan 8.310 nan 0.000 0.488 247 Q N 0.592 120.455 119.800 0.105 0.000 2.406 247 Q HA 0.490 4.830 4.340 -0.000 0.000 0.244 247 Q C 0.081 176.084 176.000 0.006 0.000 0.884 247 Q CA -0.311 55.519 55.803 0.046 0.000 0.813 247 Q CB 1.642 30.406 28.738 0.043 0.000 1.368 247 Q HN 0.977 nan 8.270 nan 0.000 0.439 248 A N 3.116 125.920 122.820 -0.028 0.000 2.119 248 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 248 A C 1.216 178.761 177.584 -0.065 0.000 1.152 248 A CA 1.636 53.639 52.037 -0.056 0.000 0.708 248 A CB 0.167 19.108 19.000 -0.099 0.000 0.805 248 A HN 0.616 nan 8.150 nan 0.000 0.460 249 N N -1.891 116.787 118.700 -0.038 0.000 2.325 249 N HA 0.151 4.891 4.740 -0.000 0.000 0.220 249 N C 0.213 175.732 175.510 0.015 0.000 1.176 249 N CA 0.092 53.132 53.050 -0.018 0.000 0.861 249 N CB 0.526 39.014 38.487 0.003 0.000 1.230 249 N HN 0.322 nan 8.380 nan 0.000 0.479 250 R N 0.275 120.781 120.500 0.011 0.000 2.626 250 R HA 0.255 4.595 4.340 -0.000 0.000 0.274 250 R C -1.497 174.788 176.300 -0.025 0.000 1.031 250 R CA -0.648 55.465 56.100 0.021 0.000 0.898 250 R CB 0.959 31.289 30.300 0.049 0.000 1.222 250 R HN 0.030 nan 8.270 nan 0.000 0.455 251 D N 1.303 121.683 120.400 -0.033 0.000 2.449 251 D HA 0.054 4.694 4.640 -0.000 0.000 0.236 251 D C -0.186 176.016 176.300 -0.162 0.000 1.149 251 D CA 0.891 54.796 54.000 -0.159 0.000 0.878 251 D CB 1.334 42.122 40.800 -0.020 0.000 1.198 251 D HN 0.381 nan 8.370 nan 0.000 0.446 252 T N -0.073 114.283 114.554 -0.330 0.000 2.896 252 T HA 0.568 4.918 4.350 -0.000 0.000 0.297 252 T C -1.164 173.348 174.700 -0.313 0.000 1.108 252 T CA -1.015 60.944 62.100 -0.235 0.000 1.004 252 T CB 0.964 69.739 68.868 -0.155 0.000 1.159 252 T HN 0.490 nan 8.240 nan 0.000 0.499 253 R N 2.321 122.707 120.500 -0.190 0.000 2.585 253 R HA 0.397 4.737 4.340 -0.000 0.000 0.278 253 R C -3.156 172.919 176.300 -0.376 0.000 1.663 253 R CA -1.815 54.197 56.100 -0.148 0.000 1.592 253 R CB 0.611 30.964 30.300 0.088 0.000 1.200 253 R HN 0.305 nan 8.270 nan 0.000 0.611 254 P HA 0.008 nan 4.420 nan 0.000 0.268 254 P C -1.090 175.410 177.300 -1.333 0.000 1.205 254 P CA 0.242 62.694 63.100 -1.079 0.000 0.771 254 P CB 0.426 31.407 31.700 -1.199 0.000 0.858 255 H N 1.772 120.226 119.070 -1.028 0.000 2.947 255 H HA 0.487 5.043 4.556 -0.000 0.000 0.354 255 H C -1.605 173.528 175.328 -0.324 0.000 1.085 255 H CA -0.946 54.707 56.048 -0.659 0.000 1.253 255 H CB 0.812 30.464 29.762 -0.183 0.000 1.757 255 H HN 0.175 nan 8.280 nan 0.000 0.523 256 L N 6.964 128.034 121.223 -0.255 0.000 2.270 256 L HA 0.382 4.722 4.340 -0.000 0.000 0.286 256 L C -0.906 176.033 176.870 0.115 0.000 1.059 256 L CA -0.138 54.764 54.840 0.105 0.000 0.839 256 L CB -0.164 41.924 42.059 0.048 0.000 1.221 256 L HN 0.607 nan 8.230 nan 0.000 0.431 257 I N 6.340 127.158 120.570 0.414 0.000 2.581 257 I HA 0.255 4.425 4.170 -0.000 0.000 0.285 257 I C 1.420 177.683 176.117 0.243 0.000 1.129 257 I CA 0.861 62.394 61.300 0.389 0.000 1.397 257 I CB 0.127 38.325 38.000 0.330 0.000 1.399 257 I HN 0.901 nan 8.210 nan 0.000 0.537 258 G N 4.142 113.013 108.800 0.119 0.000 2.213 258 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.236 258 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.236 258 G C 0.319 175.302 174.900 0.138 0.000 0.991 258 G CA -0.198 44.907 45.100 0.009 0.000 0.629 258 G HN 0.965 nan 8.290 nan 0.000 0.517 259 G N -1.362 107.444 108.800 0.011 0.000 3.257 259 G HA2 0.762 4.722 3.960 -0.000 0.000 0.205 259 G HA3 0.762 4.722 3.960 -0.000 0.000 0.205 259 G C -0.872 173.469 174.900 -0.931 0.000 1.234 259 G CA -0.145 44.736 45.100 -0.365 0.000 0.918 259 G HN 0.632 nan 8.290 nan 0.000 0.602 260 H N -2.559 116.018 119.070 -0.821 0.000 2.960 260 H HA 0.550 5.106 4.556 -0.000 0.000 0.323 260 H C -0.071 174.982 175.328 -0.458 0.000 1.326 260 H CA -0.171 55.637 56.048 -0.400 0.000 1.124 260 H CB 1.764 31.429 29.762 -0.162 0.000 1.853 260 H HN 0.786 nan 8.280 nan 0.000 0.536 261 G N 0.280 108.994 108.800 -0.144 0.000 2.475 261 G HA2 0.138 4.098 3.960 -0.000 0.000 0.322 261 G HA3 0.138 4.098 3.960 -0.000 0.000 0.322 261 G C -0.203 174.538 174.900 -0.265 0.000 1.044 261 G CA -0.381 44.423 45.100 -0.492 0.000 1.047 261 G HN 0.583 nan 8.290 nan 0.000 0.436 262 D N 1.252 121.603 120.400 -0.082 0.000 2.097 262 D HA -0.057 4.583 4.640 -0.000 0.000 0.195 262 D C -0.086 175.780 176.300 -0.724 0.000 0.989 262 D CA 1.571 55.407 54.000 -0.273 0.000 0.827 262 D CB 0.094 40.842 40.800 -0.087 0.000 0.966 262 D HN 0.503 nan 8.370 nan 0.000 0.456 263 Y N -0.754 119.417 120.300 -0.216 0.000 2.361 263 Y HA 0.477 5.027 4.550 -0.000 0.000 0.337 263 Y C -0.426 175.121 175.900 -0.588 0.000 0.965 263 Y CA -0.952 56.857 58.100 -0.484 0.000 1.091 263 Y CB 2.257 40.313 38.460 -0.674 0.000 1.182 263 Y HN -0.412 nan 8.280 nan 0.000 0.450 264 V N 2.666 122.261 119.914 -0.530 0.000 2.443 264 V HA 0.204 4.324 4.120 -0.000 0.000 0.293 264 V C -0.922 174.945 176.094 -0.377 0.000 1.021 264 V CA -1.155 60.853 62.300 -0.487 0.000 0.848 264 V CB 1.390 32.835 31.823 -0.630 0.000 0.998 264 V HN 0.790 nan 8.190 nan 0.000 0.424 265 W N 4.033 125.343 121.300 0.018 0.000 1.864 265 W HA 0.321 4.981 4.660 0.000 0.000 0.425 265 W C 1.126 177.652 176.519 0.011 0.000 0.791 265 W CA -0.235 57.140 57.345 0.050 0.000 1.650 265 W CB 0.390 29.925 29.460 0.125 0.000 1.791 265 W HN 0.825 nan 8.180 nan 0.000 0.266 266 A N 1.575 124.482 122.820 0.145 0.000 2.015 266 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 266 A C 2.114 179.784 177.584 0.143 0.000 1.163 266 A CA 2.200 54.340 52.037 0.171 0.000 0.646 266 A CB -0.541 18.573 19.000 0.190 0.000 0.806 266 A HN 0.451 nan 8.150 nan 0.000 0.448 267 T N -4.570 110.053 114.554 0.114 0.000 3.088 267 T HA 0.359 4.709 4.350 -0.000 0.000 0.259 267 T C 1.480 176.153 174.700 -0.046 0.000 1.122 267 T CA 1.149 63.277 62.100 0.048 0.000 1.095 267 T CB -0.110 68.785 68.868 0.045 0.000 0.930 267 T HN 1.673 nan 8.240 nan 0.000 0.508 268 G N 1.392 110.178 108.800 -0.025 0.000 2.184 268 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.264 268 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.264 268 G C -0.102 174.458 174.900 -0.566 0.000 0.975 268 G CA 0.118 45.080 45.100 -0.230 0.000 0.642 268 G HN 0.610 nan 8.290 nan 0.000 0.536 269 K N 0.044 120.235 120.400 -0.347 0.000 2.307 269 K HA 0.572 4.892 4.320 -0.000 0.000 0.263 269 K C 0.690 177.189 176.600 -0.168 0.000 0.973 269 K CA -1.187 54.867 56.287 -0.388 0.000 0.846 269 K CB 0.748 33.138 32.500 -0.182 0.000 1.100 269 K HN 0.146 nan 8.250 nan 0.000 0.438 270 F N 0.620 120.491 119.950 -0.133 0.000 2.502 270 F HA -0.092 4.434 4.527 -0.000 0.000 0.298 270 F C 1.422 177.257 175.800 0.057 0.000 1.111 270 F CA 0.262 58.145 58.000 -0.196 0.000 1.445 270 F CB 0.171 38.971 39.000 -0.333 0.000 1.081 270 F HN 0.420 nan 8.300 nan 0.000 0.558 271 N N -0.346 118.483 118.700 0.215 0.000 2.467 271 N HA -0.023 4.717 4.740 -0.000 0.000 0.184 271 N C 0.144 175.758 175.510 0.174 0.000 1.106 271 N CA 0.568 53.724 53.050 0.177 0.000 0.892 271 N CB -0.196 38.365 38.487 0.123 0.000 0.969 271 N HN 0.005 nan 8.380 nan 0.000 0.454 272 T N 3.226 117.902 114.554 0.204 0.000 2.728 272 T HA 0.292 4.642 4.350 -0.000 0.000 0.296 272 T C -2.464 172.401 174.700 0.276 0.000 0.940 272 T CA -1.288 60.927 62.100 0.192 0.000 1.013 272 T CB 1.713 70.669 68.868 0.148 0.000 0.912 272 T HN -0.033 nan 8.240 nan 0.000 0.484 273 P HA 0.143 nan 4.420 nan 0.000 0.266 273 P C -2.335 174.983 177.300 0.030 0.000 1.195 273 P CA -1.109 62.080 63.100 0.147 0.000 0.768 273 P CB -0.237 31.510 31.700 0.078 0.000 0.838 274 P HA 0.117 nan 4.420 nan 0.000 0.275 274 P C -0.529 176.620 177.300 -0.251 0.000 1.228 274 P CA -0.032 62.775 63.100 -0.487 0.000 0.786 274 P CB 0.658 31.665 31.700 -1.155 0.000 0.927 275 D N 0.239 120.509 120.400 -0.217 0.000 2.382 275 D HA 0.203 4.843 4.640 -0.000 0.000 0.240 275 D C 0.296 176.455 176.300 -0.237 0.000 1.146 275 D CA 0.211 54.115 54.000 -0.160 0.000 0.897 275 D CB 0.734 41.475 40.800 -0.098 0.000 1.197 275 D HN 0.182 nan 8.370 nan 0.000 0.432 276 V N -2.183 117.604 119.914 -0.211 0.000 3.001 276 V HA 0.455 4.575 4.120 -0.000 0.000 0.314 276 V C -0.334 175.619 176.094 -0.236 0.000 1.099 276 V CA -0.944 61.172 62.300 -0.307 0.000 0.989 276 V CB 2.051 33.673 31.823 -0.336 0.000 1.040 276 V HN 0.511 nan 8.190 nan 0.000 0.434 277 D N 0.101 120.333 120.400 -0.279 0.000 2.800 277 D HA -0.134 4.506 4.640 -0.000 0.000 0.232 277 D C 0.156 176.401 176.300 -0.092 0.000 1.137 277 D CA 1.007 54.883 54.000 -0.206 0.000 0.718 277 D CB -0.705 39.978 40.800 -0.194 0.000 1.084 277 D HN 0.790 nan 8.370 nan 0.000 0.432 278 Q N 0.160 119.924 119.800 -0.060 0.000 2.314 278 Q HA 0.123 4.463 4.340 -0.000 0.000 0.258 278 Q C 1.786 177.927 176.000 0.236 0.000 0.954 278 Q CA 0.188 56.040 55.803 0.081 0.000 0.890 278 Q CB 1.008 29.784 28.738 0.064 0.000 1.210 278 Q HN 0.581 nan 8.270 nan 0.000 0.410 279 E N 0.835 121.176 120.200 0.235 0.000 2.075 279 E HA 0.023 4.373 4.350 -0.000 0.000 0.190 279 E C -0.327 176.347 176.600 0.123 0.000 0.969 279 E CA 0.611 57.116 56.400 0.175 0.000 0.815 279 E CB 0.363 30.176 29.700 0.189 0.000 0.776 279 E HN 0.364 nan 8.360 nan 0.000 0.457 280 T N 1.138 115.829 114.554 0.229 0.000 3.071 280 T HA 0.372 4.722 4.350 -0.000 0.000 0.311 280 T C -1.405 173.437 174.700 0.236 0.000 1.042 280 T CA -0.881 61.267 62.100 0.081 0.000 1.028 280 T CB 0.778 69.662 68.868 0.027 0.000 1.068 280 T HN 0.361 nan 8.240 nan 0.000 0.451 281 W N 2.165 123.495 121.300 0.049 0.000 2.594 281 W HA 0.878 5.537 4.660 -0.000 0.000 0.365 281 W C -1.156 175.447 176.519 0.139 0.000 1.196 281 W CA -1.429 55.961 57.345 0.076 0.000 1.258 281 W CB 0.623 30.111 29.460 0.047 0.000 1.405 281 W HN 0.504 nan 8.180 nan 0.000 0.640 282 F N 2.008 122.063 119.950 0.174 0.000 2.539 282 F HA 0.601 5.128 4.527 0.000 0.000 0.318 282 F C -1.160 174.688 175.800 0.081 0.000 1.135 282 F CA -1.695 56.338 58.000 0.055 0.000 0.915 282 F CB 0.966 39.993 39.000 0.045 0.000 1.176 282 F HN 0.248 nan 8.300 nan 0.000 0.440 283 I N 8.444 128.649 120.570 -0.609 0.000 2.411 283 I HA 0.345 4.515 4.170 -0.000 0.000 0.284 283 I C -2.359 173.358 176.117 -0.667 0.000 1.012 283 I CA -2.094 58.962 61.300 -0.408 0.000 1.119 283 I CB 1.969 39.854 38.000 -0.191 0.000 1.261 283 I HN 0.360 nan 8.210 nan 0.000 0.448 284 P HA 0.102 nan 4.420 nan 0.000 0.275 284 P C 0.215 177.436 177.300 -0.131 0.000 1.228 284 P CA -0.076 62.859 63.100 -0.275 0.000 0.786 284 P CB 0.784 32.488 31.700 0.006 0.000 0.927 285 G N 0.766 109.520 108.800 -0.076 0.000 2.265 285 G HA2 0.273 4.233 3.960 -0.000 0.000 0.240 285 G HA3 0.273 4.233 3.960 -0.000 0.000 0.240 285 G C 1.018 175.937 174.900 0.032 0.000 1.270 285 G CA 0.376 45.466 45.100 -0.016 0.000 0.901 285 G HN 0.912 nan 8.290 nan 0.000 0.507 286 G N -0.235 108.599 108.800 0.058 0.000 2.132 286 G HA2 0.287 4.247 3.960 -0.000 0.000 0.234 286 G HA3 0.287 4.247 3.960 -0.000 0.000 0.234 286 G C 0.297 175.336 174.900 0.233 0.000 0.989 286 G CA 0.677 45.882 45.100 0.175 0.000 0.676 286 G HN 2.136 nan 8.290 nan 0.000 0.522 287 A N -1.271 121.616 122.820 0.111 0.000 2.594 287 A HA 1.106 5.426 4.320 -0.000 0.000 0.291 287 A C -0.120 177.491 177.584 0.046 0.000 1.105 287 A CA 0.250 52.340 52.037 0.089 0.000 0.694 287 A CB 1.327 20.351 19.000 0.039 0.000 1.291 287 A HN 2.091 nan 8.150 nan 0.000 0.410 288 A N -0.301 122.526 122.820 0.012 0.000 2.356 288 A HA 0.933 5.253 4.320 -0.000 0.000 0.323 288 A C 0.148 177.734 177.584 0.002 0.000 1.119 288 A CA -0.061 51.991 52.037 0.026 0.000 0.790 288 A CB 1.509 20.502 19.000 -0.012 0.000 1.273 288 A HN 2.190 nan 8.150 nan 0.000 0.452 289 G N -1.006 107.856 108.800 0.104 0.000 2.680 289 G HA2 0.832 4.792 3.960 -0.000 0.000 0.290 289 G HA3 0.832 4.792 3.960 -0.000 0.000 0.290 289 G C -0.922 174.120 174.900 0.236 0.000 1.355 289 G CA -0.087 45.105 45.100 0.153 0.000 0.903 289 G HN 1.821 nan 8.290 nan 0.000 0.474 290 A N -0.982 122.017 122.820 0.298 0.000 2.488 290 A HA 0.915 5.235 4.320 -0.000 0.000 0.298 290 A C -0.466 177.340 177.584 0.371 0.000 1.044 290 A CA 0.037 52.295 52.037 0.367 0.000 0.693 290 A CB 1.538 20.775 19.000 0.395 0.000 1.272 290 A HN 2.160 nan 8.150 nan 0.000 0.402 291 A N 1.212 124.182 122.820 0.250 0.000 2.365 291 A HA 0.808 5.128 4.320 -0.000 0.000 0.318 291 A C -1.346 176.370 177.584 0.219 0.000 1.091 291 A CA -0.416 51.627 52.037 0.010 0.000 0.763 291 A CB 0.884 19.627 19.000 -0.429 0.000 1.248 291 A HN 1.512 nan 8.150 nan 0.000 0.442 292 F N 2.387 122.386 119.950 0.082 0.000 2.444 292 F HA 0.682 5.209 4.527 -0.000 0.000 0.342 292 F C -1.298 174.592 175.800 0.150 0.000 1.121 292 F CA -0.743 57.370 58.000 0.189 0.000 0.997 292 F CB 1.320 40.507 39.000 0.313 0.000 1.130 292 F HN 0.585 nan 8.300 nan 0.000 0.454 293 Y N 3.532 123.748 120.300 -0.140 0.000 2.492 293 Y HA 0.495 5.045 4.550 -0.000 0.000 0.346 293 Y C -1.018 174.714 175.900 -0.280 0.000 0.997 293 Y CA -1.120 56.861 58.100 -0.199 0.000 1.025 293 Y CB 2.068 40.253 38.460 -0.457 0.000 1.263 293 Y HN 0.528 nan 8.280 nan 0.000 0.454 294 T N 7.042 121.156 114.554 -0.734 0.000 2.770 294 T HA 0.374 4.724 4.350 -0.000 0.000 0.297 294 T C -0.640 173.439 174.700 -1.035 0.000 0.997 294 T CA -0.260 61.487 62.100 -0.587 0.000 0.949 294 T CB -0.367 68.380 68.868 -0.201 0.000 0.941 294 T HN 0.365 nan 8.240 nan 0.000 0.457 295 F N 2.544 122.126 119.950 -0.615 0.000 2.529 295 F HA 0.117 4.644 4.527 0.000 0.000 0.365 295 F C 1.866 177.529 175.800 -0.229 0.000 1.102 295 F CA 0.316 58.062 58.000 -0.423 0.000 1.271 295 F CB 0.790 39.664 39.000 -0.209 0.000 1.120 295 F HN 0.558 nan 8.300 nan 0.000 0.579 296 Q N 1.203 121.043 119.800 0.067 0.000 2.245 296 Q HA 0.156 4.496 4.340 -0.000 0.000 0.250 296 Q C -0.330 175.716 176.000 0.076 0.000 0.830 296 Q CA 0.138 55.964 55.803 0.039 0.000 0.950 296 Q CB 1.314 30.043 28.738 -0.015 0.000 1.124 296 Q HN 0.591 nan 8.270 nan 0.000 0.502 297 Q N 1.363 121.307 119.800 0.239 0.000 2.347 297 Q HA 0.448 4.788 4.340 -0.000 0.000 0.271 297 Q C -2.541 173.710 176.000 0.418 0.000 1.064 297 Q CA -1.840 54.081 55.803 0.197 0.000 0.800 297 Q CB 2.779 31.558 28.738 0.069 0.000 1.304 297 Q HN -0.004 nan 8.270 nan 0.000 0.438 298 P HA 0.502 nan 4.420 nan 0.000 0.278 298 P C 0.084 177.633 177.300 0.416 0.000 1.266 298 P CA 0.293 63.612 63.100 0.365 0.000 0.807 298 P CB 1.084 32.964 31.700 0.300 0.000 1.094 299 G N -0.277 108.715 108.800 0.319 0.000 2.409 299 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.421 299 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.421 299 G C -1.162 173.903 174.900 0.275 0.000 1.259 299 G CA -0.781 44.457 45.100 0.231 0.000 1.011 299 G HN 0.476 nan 8.290 nan 0.000 0.497 300 I N 0.702 121.360 120.570 0.146 0.000 2.428 300 I HA 0.494 4.664 4.170 -0.000 0.000 0.289 300 I C -0.280 175.931 176.117 0.157 0.000 1.019 300 I CA -0.282 61.120 61.300 0.171 0.000 1.351 300 I CB 0.598 38.605 38.000 0.012 0.000 1.412 300 I HN 0.416 nan 8.210 nan 0.000 0.513 301 Y N 3.261 123.697 120.300 0.228 0.000 2.485 301 Y HA 0.632 5.182 4.550 -0.000 0.000 0.345 301 Y C 0.343 176.454 175.900 0.353 0.000 0.998 301 Y CA -1.068 57.212 58.100 0.300 0.000 1.059 301 Y CB 1.932 40.636 38.460 0.406 0.000 1.234 301 Y HN 0.613 nan 8.280 nan 0.000 0.461 302 A N 2.431 125.544 122.820 0.489 0.000 2.276 302 A HA 0.526 4.846 4.320 -0.000 0.000 0.316 302 A C -1.935 175.968 177.584 0.531 0.000 1.229 302 A CA -0.549 51.804 52.037 0.526 0.000 0.851 302 A CB 0.106 19.379 19.000 0.454 0.000 1.165 302 A HN 0.693 nan 8.150 nan 0.000 0.513 303 Y N 3.587 124.127 120.300 0.400 0.000 2.342 303 Y HA 0.505 5.055 4.550 -0.000 0.000 0.338 303 Y C -0.177 175.886 175.900 0.273 0.000 0.965 303 Y CA -0.512 57.776 58.100 0.313 0.000 1.159 303 Y CB 1.278 39.945 38.460 0.344 0.000 1.157 303 Y HN 0.805 nan 8.280 nan 0.000 0.486 304 V N 3.494 123.290 119.914 -0.196 0.000 3.040 304 V HA 0.537 4.657 4.120 -0.000 0.000 0.312 304 V C -0.874 175.107 176.094 -0.188 0.000 1.115 304 V CA -1.222 61.007 62.300 -0.118 0.000 0.998 304 V CB 1.948 33.608 31.823 -0.272 0.000 1.042 304 V HN 0.816 nan 8.190 nan 0.000 0.433 305 N N 1.939 120.617 118.700 -0.036 0.000 2.420 305 N HA 0.096 4.836 4.740 -0.000 0.000 0.262 305 N C 0.357 175.784 175.510 -0.139 0.000 1.144 305 N CA 0.194 53.187 53.050 -0.095 0.000 0.952 305 N CB 0.210 38.674 38.487 -0.037 0.000 1.081 305 N HN 0.950 nan 8.380 nan 0.000 0.480 306 H N 3.203 122.171 119.070 -0.171 0.000 2.669 306 H HA 0.051 4.607 4.556 0.000 0.000 0.297 306 H C -0.338 174.941 175.328 -0.082 0.000 1.071 306 H CA 0.010 55.973 56.048 -0.142 0.000 1.182 306 H CB -0.201 29.453 29.762 -0.180 0.000 1.343 306 H HN 0.528 nan 8.280 nan 0.000 0.582 307 N N 1.483 120.192 118.700 0.016 0.000 2.439 307 N HA -0.015 4.725 4.740 -0.000 0.000 0.243 307 N C 1.110 176.580 175.510 -0.066 0.000 1.088 307 N CA -0.148 52.906 53.050 0.005 0.000 0.940 307 N CB 0.429 38.918 38.487 0.004 0.000 1.180 307 N HN 0.356 nan 8.380 nan 0.000 0.505 308 L N 3.885 125.074 121.223 -0.057 0.000 2.201 308 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 308 L C 2.000 178.899 176.870 0.049 0.000 1.105 308 L CA 0.764 55.588 54.840 -0.027 0.000 0.775 308 L CB -0.123 41.947 42.059 0.019 0.000 0.913 308 L HN 0.575 nan 8.230 nan 0.000 0.440 309 I N -0.115 120.462 120.570 0.012 0.000 2.179 309 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 309 I C 2.417 178.503 176.117 -0.051 0.000 1.088 309 I CA 1.478 62.778 61.300 0.000 0.000 1.357 309 I CB -0.375 37.620 38.000 -0.008 0.000 1.051 309 I HN 0.279 nan 8.210 nan 0.000 0.409 310 E N 1.060 121.209 120.200 -0.085 0.000 2.110 310 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 310 E C 2.356 178.815 176.600 -0.234 0.000 0.988 310 E CA 1.287 57.603 56.400 -0.139 0.000 0.804 310 E CB -0.214 29.414 29.700 -0.121 0.000 0.745 310 E HN 0.543 nan 8.360 nan 0.000 0.458 311 A N 0.598 123.241 122.820 -0.296 0.000 1.858 311 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 311 A C 1.758 178.980 177.584 -0.604 0.000 1.190 311 A CA 1.305 53.005 52.037 -0.561 0.000 0.617 311 A CB -0.502 18.025 19.000 -0.787 0.000 0.827 311 A HN 0.219 nan 8.150 nan 0.000 0.443 312 F N -1.452 118.423 119.950 -0.125 0.000 2.717 312 F HA 0.177 4.703 4.527 -0.000 0.000 0.297 312 F C 2.253 178.001 175.800 -0.086 0.000 1.113 312 F CA 0.300 58.244 58.000 -0.094 0.000 1.319 312 F CB 0.488 39.440 39.000 -0.079 0.000 1.097 312 F HN 0.091 nan 8.300 nan 0.000 0.595 313 E N 0.160 120.382 120.200 0.038 0.000 2.201 313 E HA 0.173 4.522 4.350 -0.000 0.000 0.193 313 E C 2.091 178.642 176.600 -0.081 0.000 0.957 313 E CA 0.740 57.132 56.400 -0.013 0.000 0.858 313 E CB 0.071 29.762 29.700 -0.017 0.000 0.816 313 E HN 0.352 nan 8.360 nan 0.000 0.475 314 L N -1.095 120.054 121.223 -0.125 0.000 2.513 314 L HA 0.314 4.654 4.340 -0.000 0.000 0.222 314 L C 1.319 178.079 176.870 -0.182 0.000 1.096 314 L CA 0.671 55.410 54.840 -0.170 0.000 0.857 314 L CB 0.401 42.364 42.059 -0.160 0.000 1.026 314 L HN 0.260 nan 8.230 nan 0.000 0.469 315 G N -0.042 108.623 108.800 -0.224 0.000 2.273 315 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.162 315 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.162 315 G C 0.389 175.000 174.900 -0.482 0.000 1.006 315 G CA -0.153 44.790 45.100 -0.262 0.000 0.704 315 G HN 0.266 nan 8.290 nan 0.000 0.487 316 A N 0.306 122.763 122.820 -0.605 0.000 3.168 316 A HA 0.858 5.178 4.320 -0.000 0.000 0.260 316 A C 0.629 177.685 177.584 -0.880 0.000 1.598 316 A CA 0.993 52.395 52.037 -1.058 0.000 1.285 316 A CB -0.575 17.989 19.000 -0.726 0.000 1.149 316 A HN 1.970 nan 8.150 nan 0.000 0.630 317 A N 0.456 122.888 122.820 -0.648 0.000 2.408 317 A HA 0.810 5.129 4.320 -0.000 0.000 0.295 317 A C -0.168 177.435 177.584 0.032 0.000 1.040 317 A CA 0.185 52.091 52.037 -0.218 0.000 0.707 317 A CB 1.028 19.775 19.000 -0.423 0.000 1.235 317 A HN 1.611 nan 8.150 nan 0.000 0.418 318 A N 1.779 124.788 122.820 0.314 0.000 2.346 318 A HA 0.889 5.209 4.320 -0.000 0.000 0.313 318 A C -0.599 177.093 177.584 0.180 0.000 1.140 318 A CA -0.560 51.562 52.037 0.142 0.000 0.826 318 A CB 0.866 19.969 19.000 0.172 0.000 1.332 318 A HN 0.963 nan 8.150 nan 0.000 0.457 319 H N -1.129 117.982 119.070 0.068 0.000 2.569 319 H HA 0.575 5.131 4.556 -0.000 0.000 0.357 319 H C -1.640 173.669 175.328 -0.032 0.000 1.153 319 H CA -0.438 55.686 56.048 0.127 0.000 1.193 319 H CB 1.883 31.711 29.762 0.110 0.000 1.602 319 H HN 0.521 nan 8.280 nan 0.000 0.523 320 F N 1.366 121.462 119.950 0.244 0.000 2.469 320 F HA 0.346 4.873 4.527 0.000 0.000 0.332 320 F C 0.019 175.893 175.800 0.124 0.000 1.103 320 F CA -0.810 57.237 58.000 0.079 0.000 0.979 320 F CB 1.510 40.501 39.000 -0.015 0.000 1.137 320 F HN 0.226 nan 8.300 nan 0.000 0.463 321 K N 3.232 123.750 120.400 0.198 0.000 2.265 321 K HA 0.611 4.931 4.320 -0.000 0.000 0.267 321 K C -1.340 175.320 176.600 0.101 0.000 0.994 321 K CA -0.673 55.710 56.287 0.160 0.000 0.860 321 K CB 2.047 34.608 32.500 0.103 0.000 1.099 321 K HN 0.299 nan 8.250 nan 0.000 0.448 322 V N 2.726 122.713 119.914 0.120 0.000 2.409 322 V HA 0.240 4.360 4.120 -0.000 0.000 0.291 322 V C 0.238 176.388 176.094 0.093 0.000 1.020 322 V CA -0.884 61.425 62.300 0.016 0.000 0.848 322 V CB 1.545 33.322 31.823 -0.077 0.000 0.990 322 V HN 0.899 nan 8.190 nan 0.000 0.430 323 T N 1.389 115.977 114.554 0.057 0.000 2.922 323 T HA 0.904 5.254 4.350 -0.000 0.000 0.285 323 T C 0.278 175.032 174.700 0.091 0.000 1.005 323 T CA 0.182 62.329 62.100 0.079 0.000 1.061 323 T CB 1.761 70.665 68.868 0.060 0.000 1.007 323 T HN 1.714 nan 8.240 nan 0.000 0.502 324 G N 1.104 109.967 108.800 0.105 0.000 2.346 324 G HA2 0.215 4.175 3.960 -0.000 0.000 0.294 324 G HA3 0.215 4.175 3.960 -0.000 0.000 0.294 324 G C -1.690 173.293 174.900 0.138 0.000 1.294 324 G CA -1.064 44.100 45.100 0.106 0.000 0.962 324 G HN 0.868 nan 8.290 nan 0.000 0.508 325 E N -0.125 120.152 120.200 0.129 0.000 2.231 325 E HA 0.327 4.677 4.350 -0.000 0.000 0.277 325 E C -0.227 176.494 176.600 0.202 0.000 0.999 325 E CA -0.719 55.773 56.400 0.154 0.000 0.827 325 E CB 1.888 31.652 29.700 0.107 0.000 1.101 325 E HN 0.517 nan 8.360 nan 0.000 0.393 326 W N 3.576 124.911 121.300 0.060 0.000 2.190 326 W HA 0.101 4.761 4.660 -0.000 0.000 0.330 326 W C -0.420 176.135 176.519 0.059 0.000 1.299 326 W CA -0.157 57.227 57.345 0.064 0.000 1.215 326 W CB 0.903 30.394 29.460 0.051 0.000 1.147 326 W HN 0.444 nan 8.180 nan 0.000 0.563 327 N N 4.336 122.602 118.700 -0.723 0.000 2.621 327 N HA 0.029 4.769 4.740 -0.000 0.000 0.237 327 N C 0.313 175.499 175.510 -0.540 0.000 0.997 327 N CA -0.062 52.711 53.050 -0.463 0.000 0.918 327 N CB 0.519 38.797 38.487 -0.349 0.000 1.122 327 N HN 0.385 nan 8.380 nan 0.000 0.510 328 D N 1.468 121.798 120.400 -0.117 0.000 2.269 328 D HA -0.145 4.495 4.640 -0.000 0.000 0.208 328 D C 0.768 177.088 176.300 0.034 0.000 0.963 328 D CA 0.717 54.779 54.000 0.102 0.000 0.864 328 D CB 0.457 41.384 40.800 0.212 0.000 0.936 328 D HN 0.609 nan 8.370 nan 0.000 0.505 329 D N 0.871 121.257 120.400 -0.023 0.000 2.084 329 D HA -0.105 4.535 4.640 -0.000 0.000 0.194 329 D C 2.310 178.588 176.300 -0.036 0.000 0.990 329 D CA 0.702 54.691 54.000 -0.019 0.000 0.826 329 D CB -0.161 40.623 40.800 -0.026 0.000 0.971 329 D HN 0.148 nan 8.370 nan 0.000 0.453 330 L N -1.158 120.005 121.223 -0.100 0.000 2.093 330 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 330 L C 1.227 178.067 176.870 -0.049 0.000 1.085 330 L CA 0.558 55.342 54.840 -0.093 0.000 0.755 330 L CB -0.081 41.884 42.059 -0.155 0.000 0.904 330 L HN 0.185 nan 8.230 nan 0.000 0.435 331 M N -1.245 118.323 119.600 -0.053 0.000 2.333 331 M HA 0.274 4.754 4.480 -0.000 0.000 0.286 331 M C -1.437 175.066 176.300 0.339 0.000 1.113 331 M CA -0.106 55.272 55.300 0.131 0.000 0.959 331 M CB 2.244 34.958 32.600 0.189 0.000 1.776 331 M HN -0.251 nan 8.290 nan 0.000 0.492 332 T N 1.510 116.232 114.554 0.280 0.000 2.916 332 T HA 0.432 4.782 4.350 -0.000 0.000 0.305 332 T C -1.299 173.502 174.700 0.169 0.000 1.119 332 T CA -0.337 61.939 62.100 0.294 0.000 1.008 332 T CB 1.922 70.925 68.868 0.225 0.000 1.129 332 T HN 0.656 nan 8.240 nan 0.000 0.480 333 S N 3.236 119.001 115.700 0.110 0.000 2.485 333 S HA 0.256 4.726 4.470 -0.000 0.000 0.312 333 S C 1.489 176.112 174.600 0.039 0.000 1.102 333 S CA -0.677 57.551 58.200 0.046 0.000 1.066 333 S CB -0.345 62.849 63.200 -0.011 0.000 1.102 333 S HN 0.550 nan 8.310 nan 0.000 0.519 334 V N 4.979 124.919 119.914 0.044 0.000 2.343 334 V HA 0.011 4.131 4.120 -0.000 0.000 0.247 334 V C 0.735 176.842 176.094 0.020 0.000 1.051 334 V CA 1.225 63.546 62.300 0.035 0.000 1.036 334 V CB -0.496 31.348 31.823 0.035 0.000 0.654 334 V HN 0.734 nan 8.190 nan 0.000 0.451 335 L N 0.056 121.288 121.223 0.015 0.000 2.504 335 L HA 0.759 5.099 4.340 -0.000 0.000 0.265 335 L C -0.109 176.760 176.870 -0.001 0.000 0.975 335 L CA -0.447 54.397 54.840 0.006 0.000 0.864 335 L CB 0.985 43.047 42.059 0.006 0.000 1.212 335 L HN 0.036 nan 8.230 nan 0.000 0.416 336 A N 5.570 128.384 122.820 -0.010 0.000 2.425 336 A HA 0.603 4.923 4.320 -0.000 0.000 0.242 336 A C -2.197 175.377 177.584 -0.017 0.000 1.077 336 A CA -0.925 51.100 52.037 -0.020 0.000 0.781 336 A CB -0.724 18.258 19.000 -0.030 0.000 1.020 336 A HN 0.664 nan 8.150 nan 0.000 0.494 337 P HA 0.054 nan 4.420 nan 0.000 0.255 337 P C -0.418 176.872 177.300 -0.016 0.000 1.161 337 P CA 1.032 64.122 63.100 -0.018 0.000 0.768 337 P CB 0.122 31.809 31.700 -0.023 0.000 0.746 338 S N 1.502 117.194 115.700 -0.012 0.000 2.550 338 S HA 0.706 5.176 4.470 -0.000 0.000 0.270 338 S C 0.186 174.780 174.600 -0.009 0.000 1.145 338 S CA -0.731 57.463 58.200 -0.011 0.000 0.852 338 S CB 1.297 64.492 63.200 -0.009 0.000 1.119 338 S HN 0.474 nan 8.310 nan 0.000 0.465 339 G N 0.000 108.795 108.800 -0.008 0.000 5.446 339 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 339 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925