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 1tvp_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVEKLTVSGN QILAGGENTS FAGPSLFWSN TGWGAEKFYT AETVAKAKTE DATA SEQUENCE FNATLIRAAI GHGTSTGGSL NFDWEGNMSR LDTVVNAAIA EDMYVIIDFH DATA SEQUENCE SHEAHTDQAT AVRFFEDVAT KYGQYDNVIY EIYNEPLQIS WVNDIKPYAE DATA SEQUENCE TVIDKIRAID PDNLIVVGTP TWSQDVDVAS QNPIDRANIA YTLHFYAGTH DATA SEQUENCE GQSYRNKAQT ALDNGIALFA TEWGTVNADG NGGVNINETD AWMAFFKTNN DATA SEQUENCE ISHANWALND KNEGASLFTP GGSWNSLTSS GSKVKEIIQG W 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.534 177.584 -0.083 0.000 1.274 1 A CA 0.000 52.013 52.037 -0.041 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 V N -1.382 118.450 119.914 -0.137 0.000 2.994 2 V HA 0.841 4.961 4.120 0.001 0.000 0.318 2 V C -0.096 175.968 176.094 -0.049 0.000 1.085 2 V CA -0.946 61.218 62.300 -0.227 0.000 0.998 2 V CB 1.610 33.012 31.823 -0.701 0.000 1.063 2 V HN 0.805 nan 8.190 nan 0.000 0.447 3 E N 1.463 121.702 120.200 0.066 0.000 2.354 3 E HA 0.214 4.564 4.350 0.001 0.000 0.269 3 E C -0.328 176.407 176.600 0.224 0.000 1.036 3 E CA -0.289 56.207 56.400 0.162 0.000 0.876 3 E CB 1.266 31.099 29.700 0.222 0.000 1.009 3 E HN 0.731 nan 8.360 nan 0.000 0.416 4 K N 3.074 123.573 120.400 0.164 0.000 2.401 4 K HA 0.105 4.426 4.320 0.001 0.000 0.278 4 K C -0.446 176.251 176.600 0.162 0.000 1.018 4 K CA -0.165 56.218 56.287 0.160 0.000 0.981 4 K CB 0.345 32.911 32.500 0.110 0.000 0.933 4 K HN 0.367 nan 8.250 nan 0.000 0.477 5 L N 4.211 125.523 121.223 0.148 0.000 2.289 5 L HA 0.383 4.723 4.340 0.001 0.000 0.285 5 L C 0.238 177.167 176.870 0.099 0.000 1.049 5 L CA -0.602 54.304 54.840 0.111 0.000 0.804 5 L CB 1.566 43.656 42.059 0.053 0.000 1.195 5 L HN 0.869 nan 8.230 nan 0.000 0.428 6 T N -0.431 114.179 114.554 0.093 0.000 2.841 6 T HA 0.717 5.067 4.350 0.001 0.000 0.296 6 T C -0.725 174.021 174.700 0.077 0.000 1.166 6 T CA -0.767 61.381 62.100 0.080 0.000 1.007 6 T CB 2.019 70.930 68.868 0.071 0.000 1.253 6 T HN 0.142 nan 8.240 nan 0.000 0.511 7 V N 1.427 121.384 119.914 0.071 0.000 2.495 7 V HA 0.782 4.903 4.120 0.001 0.000 0.298 7 V C -0.215 175.917 176.094 0.063 0.000 1.031 7 V CA -0.670 61.673 62.300 0.072 0.000 0.871 7 V CB 1.635 33.507 31.823 0.082 0.000 0.988 7 V HN 1.096 nan 8.190 nan 0.000 0.432 8 S N 3.385 119.120 115.700 0.057 0.000 2.789 8 S HA 0.678 5.149 4.470 0.001 0.000 0.286 8 S C 0.337 174.964 174.600 0.046 0.000 1.153 8 S CA 0.571 58.800 58.200 0.048 0.000 1.084 8 S CB 0.619 63.842 63.200 0.039 0.000 1.036 8 S HN 1.887 nan 8.310 nan 0.000 0.484 9 G N 5.256 114.086 108.800 0.050 0.000 2.583 9 G HA2 -0.346 3.614 3.960 0.001 0.000 0.292 9 G HA3 -0.346 3.614 3.960 0.001 0.000 0.292 9 G C 0.286 175.220 174.900 0.057 0.000 1.203 9 G CA 0.564 45.691 45.100 0.046 0.000 0.987 9 G HN 1.302 nan 8.290 nan 0.000 0.554 10 N N 1.067 119.793 118.700 0.043 0.000 2.276 10 N HA 0.228 4.969 4.740 0.001 0.000 0.212 10 N C 0.280 175.813 175.510 0.038 0.000 1.127 10 N CA 0.593 53.672 53.050 0.049 0.000 0.834 10 N CB 0.555 39.061 38.487 0.032 0.000 1.014 10 N HN 0.609 nan 8.380 nan 0.000 0.491 11 Q N 0.392 120.213 119.800 0.036 0.000 2.365 11 Q HA 0.441 4.781 4.340 0.001 0.000 0.269 11 Q C -0.536 175.486 176.000 0.037 0.000 1.061 11 Q CA -0.435 55.381 55.803 0.021 0.000 0.816 11 Q CB 2.679 31.422 28.738 0.008 0.000 1.325 11 Q HN 0.249 nan 8.270 nan 0.000 0.446 12 I N 3.316 123.902 120.570 0.027 0.000 2.321 12 I HA 0.321 4.492 4.170 0.001 0.000 0.291 12 I C -0.219 175.927 176.117 0.049 0.000 0.998 12 I CA -0.471 60.859 61.300 0.050 0.000 1.227 12 I CB 0.834 38.865 38.000 0.051 0.000 1.368 12 I HN 0.260 nan 8.210 nan 0.000 0.466 13 L N 5.830 127.094 121.223 0.069 0.000 2.344 13 L HA 0.750 5.090 4.340 0.001 0.000 0.272 13 L C 0.132 177.078 176.870 0.126 0.000 1.035 13 L CA -0.734 54.153 54.840 0.078 0.000 0.807 13 L CB 1.674 43.772 42.059 0.065 0.000 1.237 13 L HN 0.609 nan 8.230 nan 0.000 0.442 14 A N 0.998 123.915 122.820 0.161 0.000 2.310 14 A HA 0.598 4.918 4.320 0.001 0.000 0.304 14 A C 0.646 178.340 177.584 0.183 0.000 1.231 14 A CA 0.065 52.248 52.037 0.244 0.000 0.799 14 A CB 0.829 20.102 19.000 0.454 0.000 1.162 14 A HN 1.024 nan 8.150 nan 0.000 0.486 15 G N 1.354 110.245 108.800 0.152 0.000 2.249 15 G HA2 0.130 4.091 3.960 0.001 0.000 0.273 15 G HA3 0.130 4.091 3.960 0.001 0.000 0.273 15 G C 1.555 176.507 174.900 0.087 0.000 1.036 15 G CA 1.202 46.370 45.100 0.114 0.000 0.824 15 G HN 2.768 nan 8.290 nan 0.000 0.504 16 G N -1.978 106.872 108.800 0.082 0.000 2.179 16 G HA2 -0.203 3.758 3.960 0.001 0.000 0.260 16 G HA3 -0.203 3.758 3.960 0.001 0.000 0.260 16 G C 0.056 174.987 174.900 0.052 0.000 0.977 16 G CA 1.006 46.142 45.100 0.061 0.000 0.641 16 G HN 1.004 nan 8.290 nan 0.000 0.533 17 E N 0.010 120.246 120.200 0.061 0.000 2.263 17 E HA 0.364 4.715 4.350 0.001 0.000 0.264 17 E C -0.245 176.371 176.600 0.026 0.000 0.923 17 E CA -0.935 55.489 56.400 0.039 0.000 0.802 17 E CB 0.891 30.613 29.700 0.037 0.000 1.228 17 E HN 0.375 nan 8.360 nan 0.000 0.417 18 N N 0.465 119.164 118.700 -0.001 0.000 2.442 18 N HA 0.252 4.993 4.740 0.001 0.000 0.265 18 N C -0.183 175.289 175.510 -0.062 0.000 1.138 18 N CA 0.530 53.564 53.050 -0.027 0.000 0.956 18 N CB 0.858 39.324 38.487 -0.034 0.000 1.067 18 N HN 0.300 nan 8.380 nan 0.000 0.474 19 T N 0.003 114.495 114.554 -0.103 0.000 2.654 19 T HA 0.581 4.931 4.350 0.001 0.000 0.303 19 T C -1.811 172.707 174.700 -0.304 0.000 1.656 19 T CA -0.648 61.327 62.100 -0.209 0.000 0.971 19 T CB 0.506 69.229 68.868 -0.242 0.000 1.811 19 T HN 0.520 nan 8.240 nan 0.000 0.483 20 S N 0.255 115.668 115.700 -0.478 0.000 2.596 20 S HA 0.872 5.342 4.470 0.001 0.000 0.270 20 S C -1.927 172.300 174.600 -0.621 0.000 1.155 20 S CA -0.849 57.108 58.200 -0.406 0.000 0.827 20 S CB 1.338 64.579 63.200 0.069 0.000 1.130 20 S HN 0.579 nan 8.310 nan 0.000 0.467 21 F N 0.056 120.035 119.950 0.048 0.000 2.588 21 F HA 0.889 5.417 4.527 0.001 0.000 0.314 21 F C 0.293 175.838 175.800 -0.424 0.000 1.069 21 F CA -0.664 57.331 58.000 -0.009 0.000 0.931 21 F CB 2.286 41.311 39.000 0.041 0.000 1.260 21 F HN 1.023 nan 8.300 nan 0.000 0.465 22 A N 0.886 123.545 122.820 -0.268 0.000 2.386 22 A HA 0.982 5.302 4.320 0.001 0.000 0.311 22 A C -0.468 177.047 177.584 -0.116 0.000 1.068 22 A CA -0.235 51.424 52.037 -0.629 0.000 0.743 22 A CB 1.598 20.016 19.000 -0.969 0.000 1.258 22 A HN 1.213 nan 8.150 nan 0.000 0.429 23 G N 0.544 109.311 108.800 -0.056 0.000 2.548 23 G HA2 0.754 4.715 3.960 0.001 0.000 0.301 23 G HA3 0.754 4.715 3.960 0.001 0.000 0.301 23 G C -3.521 171.443 174.900 0.105 0.000 1.349 23 G CA -0.836 44.319 45.100 0.091 0.000 0.792 23 G HN 0.593 nan 8.290 nan 0.000 0.481 24 P HA 0.475 nan 4.420 nan 0.000 0.290 24 P C -0.734 176.538 177.300 -0.048 0.000 1.283 24 P CA -0.396 62.706 63.100 0.003 0.000 0.869 24 P CB 2.250 33.935 31.700 -0.024 0.000 1.100 25 S N 2.258 117.903 115.700 -0.092 0.000 2.462 25 S HA 0.433 4.904 4.470 0.001 0.000 0.294 25 S C 0.044 174.505 174.600 -0.231 0.000 1.144 25 S CA -0.712 57.449 58.200 -0.064 0.000 1.088 25 S CB -0.244 63.017 63.200 0.103 0.000 1.009 25 S HN 0.278 nan 8.310 nan 0.000 0.484 26 L N 4.289 125.369 121.223 -0.238 0.000 2.464 26 L HA 0.389 4.729 4.340 0.001 0.000 0.264 26 L C 0.534 177.195 176.870 -0.349 0.000 1.199 26 L CA -0.485 54.158 54.840 -0.329 0.000 0.818 26 L CB 0.323 42.095 42.059 -0.478 0.000 1.102 26 L HN 0.703 nan 8.230 nan 0.000 0.473 27 F N 0.426 120.067 119.950 -0.515 0.000 2.373 27 F HA 0.181 4.708 4.527 0.001 0.000 0.302 27 F C -0.228 175.564 175.800 -0.014 0.000 1.247 27 F CA -0.673 56.953 58.000 -0.623 0.000 1.169 27 F CB 0.398 39.215 39.000 -0.306 0.000 1.309 27 F HN 0.219 nan 8.300 nan 0.000 0.537 28 W N 1.850 122.807 121.300 -0.572 0.000 2.391 28 W HA 0.050 4.710 4.660 0.001 0.000 0.339 28 W C 1.597 178.079 176.519 -0.062 0.000 1.252 28 W CA 0.756 57.893 57.345 -0.346 0.000 1.304 28 W CB -0.001 29.200 29.460 -0.432 0.000 1.179 28 W HN 0.519 nan 8.180 nan 0.000 0.567 29 S N 1.073 116.777 115.700 0.007 0.000 2.527 29 S HA -0.069 4.402 4.470 0.001 0.000 0.222 29 S C 0.338 174.798 174.600 -0.234 0.000 0.985 29 S CA -0.153 57.833 58.200 -0.357 0.000 0.921 29 S CB -0.519 62.276 63.200 -0.674 0.000 0.772 29 S HN 0.549 nan 8.310 nan 0.000 0.529 30 N N 3.237 121.805 118.700 -0.220 0.000 2.138 30 N HA -0.013 4.728 4.740 0.001 0.000 0.271 30 N C -0.389 175.016 175.510 -0.175 0.000 1.272 30 N CA 0.744 53.555 53.050 -0.398 0.000 0.819 30 N CB -0.119 37.622 38.487 -1.243 0.000 1.052 30 N HN 0.228 nan 8.380 nan 0.000 0.479 31 T N 1.548 116.032 114.554 -0.118 0.000 2.853 31 T HA 0.379 4.730 4.350 0.001 0.000 0.298 31 T C 1.492 176.254 174.700 0.104 0.000 0.978 31 T CA 0.710 62.810 62.100 0.000 0.000 1.152 31 T CB 0.467 69.339 68.868 0.007 0.000 0.914 31 T HN 0.729 nan 8.240 nan 0.000 0.539 32 G N 2.536 111.433 108.800 0.163 0.000 2.213 32 G HA2 -0.208 3.753 3.960 0.001 0.000 0.236 32 G HA3 -0.208 3.753 3.960 0.001 0.000 0.236 32 G C 0.615 175.733 174.900 0.363 0.000 0.991 32 G CA -0.261 44.974 45.100 0.224 0.000 0.629 32 G HN 0.714 nan 8.290 nan 0.000 0.517 33 W N 0.970 122.298 121.300 0.047 0.000 3.256 33 W HA 0.473 5.134 4.660 0.001 0.000 0.269 33 W C 1.959 178.570 176.519 0.152 0.000 1.310 33 W CA 0.339 57.756 57.345 0.120 0.000 1.673 33 W CB -0.230 29.340 29.460 0.184 0.000 1.115 33 W HN 1.264 nan 8.180 nan 0.000 0.686 34 G N 0.001 108.961 108.800 0.267 0.000 2.234 34 G HA2 -0.310 3.650 3.960 0.001 0.000 0.260 34 G HA3 -0.310 3.650 3.960 0.001 0.000 0.260 34 G C 1.190 176.193 174.900 0.172 0.000 0.987 34 G CA 0.442 45.630 45.100 0.147 0.000 0.625 34 G HN 0.463 nan 8.290 nan 0.000 0.532 35 A N -0.028 122.998 122.820 0.343 0.000 2.275 35 A HA 0.553 4.874 4.320 0.001 0.000 0.212 35 A C 1.696 179.532 177.584 0.421 0.000 1.201 35 A CA 1.465 53.798 52.037 0.495 0.000 0.843 35 A CB -0.128 19.290 19.000 0.696 0.000 0.873 35 A HN 0.486 nan 8.150 nan 0.000 0.492 36 E N 1.293 121.621 120.200 0.213 0.000 2.118 36 E HA -0.246 4.105 4.350 0.001 0.000 0.195 36 E C 1.830 178.493 176.600 0.105 0.000 0.992 36 E CA 1.675 58.153 56.400 0.130 0.000 0.804 36 E CB -0.311 29.410 29.700 0.034 0.000 0.741 36 E HN 0.832 nan 8.360 nan 0.000 0.458 37 K N 0.154 120.504 120.400 -0.084 0.000 2.519 37 K HA -0.102 4.218 4.320 0.001 0.000 0.196 37 K C 1.023 177.454 176.600 -0.283 0.000 1.041 37 K CA 1.117 57.253 56.287 -0.251 0.000 0.954 37 K CB -0.150 32.080 32.500 -0.450 0.000 0.774 37 K HN 0.190 nan 8.250 nan 0.000 0.480 38 F N -0.431 119.611 119.950 0.153 0.000 2.731 38 F HA 0.168 4.696 4.527 0.001 0.000 0.298 38 F C 0.194 176.013 175.800 0.032 0.000 1.106 38 F CA -0.856 57.198 58.000 0.091 0.000 1.329 38 F CB 0.322 39.346 39.000 0.040 0.000 1.100 38 F HN -0.124 nan 8.300 nan 0.000 0.592 39 Y N 2.038 122.434 120.300 0.160 0.000 2.667 39 Y HA 0.212 4.763 4.550 0.001 0.000 0.340 39 Y C 0.742 176.676 175.900 0.056 0.000 1.303 39 Y CA -0.693 57.462 58.100 0.092 0.000 1.769 39 Y CB -0.720 37.777 38.460 0.061 0.000 1.804 39 Y HN -0.100 nan 8.280 nan 0.000 0.451 40 T N -3.642 110.982 114.554 0.117 0.000 2.883 40 T HA 0.679 5.029 4.350 0.001 0.000 0.296 40 T C 0.978 175.700 174.700 0.037 0.000 1.117 40 T CA -0.442 61.704 62.100 0.077 0.000 1.006 40 T CB 1.596 70.508 68.868 0.074 0.000 1.191 40 T HN 0.183 nan 8.240 nan 0.000 0.508 41 A N 0.472 123.302 122.820 0.017 0.000 1.930 41 A HA 0.003 4.323 4.320 0.001 0.000 0.217 41 A C 2.134 179.712 177.584 -0.009 0.000 1.175 41 A CA 2.081 54.112 52.037 -0.010 0.000 0.627 41 A CB -1.123 17.867 19.000 -0.017 0.000 0.815 41 A HN 1.023 nan 8.150 nan 0.000 0.443 42 E N -0.055 120.152 120.200 0.012 0.000 2.085 42 E HA -0.146 4.205 4.350 0.001 0.000 0.194 42 E C 1.876 178.498 176.600 0.037 0.000 0.994 42 E CA 2.259 58.668 56.400 0.014 0.000 0.801 42 E CB -0.714 29.005 29.700 0.033 0.000 0.743 42 E HN 0.440 nan 8.360 nan 0.000 0.453 43 T N -0.144 114.475 114.554 0.109 0.000 2.821 43 T HA -0.069 4.281 4.350 0.001 0.000 0.267 43 T C 1.835 176.589 174.700 0.090 0.000 1.046 43 T CA 1.217 63.445 62.100 0.214 0.000 1.139 43 T CB -0.223 68.824 68.868 0.299 0.000 0.871 43 T HN 0.033 nan 8.240 nan 0.000 0.454 44 V N 1.760 121.679 119.914 0.008 0.000 2.343 44 V HA -0.152 3.969 4.120 0.001 0.000 0.247 44 V C 2.878 178.917 176.094 -0.092 0.000 1.051 44 V CA 1.675 63.947 62.300 -0.047 0.000 1.036 44 V CB -1.167 30.617 31.823 -0.065 0.000 0.654 44 V HN 0.510 nan 8.190 nan 0.000 0.451 45 A N -0.522 122.238 122.820 -0.099 0.000 1.933 45 A HA -0.180 4.141 4.320 0.001 0.000 0.218 45 A C 2.281 179.723 177.584 -0.236 0.000 1.175 45 A CA 1.497 53.454 52.037 -0.135 0.000 0.628 45 A CB -0.379 18.557 19.000 -0.106 0.000 0.814 45 A HN 0.382 nan 8.150 nan 0.000 0.444 46 K N -0.061 120.140 120.400 -0.331 0.000 2.148 46 K HA -0.005 4.316 4.320 0.001 0.000 0.204 46 K C 2.205 178.195 176.600 -1.016 0.000 1.050 46 K CA 1.211 57.050 56.287 -0.747 0.000 0.942 46 K CB -0.735 31.169 32.500 -0.993 0.000 0.724 46 K HN 0.455 nan 8.250 nan 0.000 0.446 47 A N 1.568 124.020 122.820 -0.615 0.000 1.933 47 A HA -0.208 4.113 4.320 0.001 0.000 0.218 47 A C 2.211 179.642 177.584 -0.256 0.000 1.175 47 A CA 1.888 53.671 52.037 -0.423 0.000 0.628 47 A CB -0.284 18.666 19.000 -0.083 0.000 0.814 47 A HN 0.314 nan 8.150 nan 0.000 0.444 48 K N -0.561 119.717 120.400 -0.202 0.000 2.021 48 K HA -0.112 4.208 4.320 0.001 0.000 0.205 48 K C 2.206 178.746 176.600 -0.101 0.000 1.047 48 K CA 1.820 58.049 56.287 -0.097 0.000 0.943 48 K CB -0.333 32.118 32.500 -0.081 0.000 0.725 48 K HN 0.559 nan 8.250 nan 0.000 0.439 49 T N -0.877 113.567 114.554 -0.182 0.000 2.867 49 T HA -0.038 4.312 4.350 0.001 0.000 0.268 49 T C 1.577 176.198 174.700 -0.132 0.000 1.057 49 T CA 0.842 62.852 62.100 -0.148 0.000 1.136 49 T CB -0.051 68.715 68.868 -0.170 0.000 0.874 49 T HN 0.176 nan 8.240 nan 0.000 0.466 50 E N 0.375 120.423 120.200 -0.253 0.000 2.075 50 E HA 0.133 4.484 4.350 0.001 0.000 0.190 50 E C 1.519 178.335 176.600 0.360 0.000 0.969 50 E CA 0.769 57.132 56.400 -0.062 0.000 0.815 50 E CB -0.107 29.378 29.700 -0.359 0.000 0.776 50 E HN 0.530 nan 8.360 nan 0.000 0.457 51 F N 0.368 120.299 119.950 -0.031 0.000 2.731 51 F HA 0.217 4.744 4.527 0.001 0.000 0.298 51 F C 0.822 176.665 175.800 0.071 0.000 1.106 51 F CA -0.308 57.738 58.000 0.077 0.000 1.329 51 F CB -0.428 38.659 39.000 0.146 0.000 1.100 51 F HN -0.046 nan 8.300 nan 0.000 0.592 52 N N 0.627 119.453 118.700 0.211 0.000 2.776 52 N HA -0.185 4.555 4.740 0.001 0.000 0.249 52 N C -0.081 175.533 175.510 0.175 0.000 1.111 52 N CA 0.620 53.759 53.050 0.147 0.000 0.711 52 N CB -1.197 37.377 38.487 0.144 0.000 1.065 52 N HN 0.235 nan 8.380 nan 0.000 0.556 53 A N -0.403 122.523 122.820 0.176 0.000 2.498 53 A HA 0.407 4.728 4.320 0.001 0.000 0.239 53 A C 1.516 179.179 177.584 0.132 0.000 1.068 53 A CA 0.830 52.969 52.037 0.170 0.000 0.766 53 A CB 0.155 19.242 19.000 0.145 0.000 1.003 53 A HN 0.675 nan 8.150 nan 0.000 0.497 54 T N -1.113 113.546 114.554 0.175 0.000 3.054 54 T HA 0.434 4.785 4.350 0.001 0.000 0.255 54 T C 0.081 174.870 174.700 0.148 0.000 1.035 54 T CA 0.599 62.809 62.100 0.184 0.000 0.941 54 T CB -0.860 68.237 68.868 0.382 0.000 1.026 54 T HN 1.276 nan 8.240 nan 0.000 0.533 55 L N -1.824 119.483 121.223 0.140 0.000 2.600 55 L HA 0.876 5.216 4.340 0.001 0.000 0.257 55 L C -1.562 175.353 176.870 0.074 0.000 1.048 55 L CA -1.591 53.329 54.840 0.133 0.000 0.869 55 L CB 1.948 44.129 42.059 0.203 0.000 1.482 55 L HN 0.084 nan 8.230 nan 0.000 0.408 56 I N 0.426 121.023 120.570 0.044 0.000 2.722 56 I HA 0.561 4.732 4.170 0.001 0.000 0.292 56 I C -1.360 174.752 176.117 -0.007 0.000 1.267 56 I CA -0.566 60.734 61.300 -0.001 0.000 1.036 56 I CB 1.896 39.868 38.000 -0.047 0.000 1.281 56 I HN 0.927 nan 8.210 nan 0.000 0.423 57 R N 5.947 126.440 120.500 -0.011 0.000 2.338 57 R HA 0.784 5.124 4.340 0.001 0.000 0.317 57 R C -1.110 175.181 176.300 -0.016 0.000 0.968 57 R CA -0.467 55.639 56.100 0.009 0.000 0.849 57 R CB 1.653 31.986 30.300 0.056 0.000 1.128 57 R HN 0.681 nan 8.270 nan 0.000 0.448 58 A N 3.638 126.479 122.820 0.034 0.000 2.341 58 A HA 0.507 4.828 4.320 0.001 0.000 0.326 58 A C -0.148 177.541 177.584 0.174 0.000 1.402 58 A CA -0.524 51.581 52.037 0.114 0.000 0.957 58 A CB 0.864 19.957 19.000 0.155 0.000 1.151 58 A HN 0.809 nan 8.150 nan 0.000 0.533 59 A N 4.355 127.265 122.820 0.151 0.000 2.922 59 A HA 0.492 4.812 4.320 0.001 0.000 0.298 59 A C 0.119 177.670 177.584 -0.056 0.000 1.588 59 A CA -0.323 51.697 52.037 -0.030 0.000 1.288 59 A CB -0.641 18.149 19.000 -0.350 0.000 1.130 59 A HN 0.628 nan 8.150 nan 0.000 0.557 60 I N 2.771 123.341 120.570 -0.000 0.000 2.389 60 I HA 0.101 4.272 4.170 0.001 0.000 0.295 60 I C 1.279 177.289 176.117 -0.178 0.000 1.117 60 I CA -0.218 61.029 61.300 -0.088 0.000 1.317 60 I CB -0.336 37.654 38.000 -0.017 0.000 1.431 60 I HN 0.550 nan 8.210 nan 0.000 0.521 61 G N 6.488 115.220 108.800 -0.113 0.000 2.305 61 G HA2 -0.003 3.957 3.960 0.001 0.000 0.243 61 G HA3 -0.003 3.957 3.960 0.001 0.000 0.243 61 G C -0.202 174.640 174.900 -0.098 0.000 1.288 61 G CA 0.005 45.117 45.100 0.020 0.000 0.901 61 G HN 0.798 nan 8.290 nan 0.000 0.516 62 H N 0.893 119.827 119.070 -0.226 0.000 2.806 62 H HA 0.625 5.182 4.556 0.001 0.000 0.367 62 H C -0.233 175.011 175.328 -0.140 0.000 1.136 62 H CA -0.100 55.726 56.048 -0.370 0.000 1.178 62 H CB 2.191 31.326 29.762 -1.046 0.000 1.718 62 H HN 1.058 nan 8.280 nan 0.000 0.540 63 G N 1.964 110.225 108.800 -0.898 0.000 2.169 63 G HA2 -0.033 3.927 3.960 0.001 0.000 0.286 63 G HA3 -0.033 3.927 3.960 0.001 0.000 0.286 63 G C 0.624 175.380 174.900 -0.240 0.000 1.742 63 G CA -0.017 44.788 45.100 -0.492 0.000 0.904 63 G HN 0.643 nan 8.290 nan 0.000 0.735 64 T N -1.420 113.018 114.554 -0.192 0.000 3.051 64 T HA 0.065 4.415 4.350 0.001 0.000 0.269 64 T C 1.561 176.382 174.700 0.202 0.000 1.127 64 T CA 1.826 63.896 62.100 -0.051 0.000 1.107 64 T CB 0.092 68.935 68.868 -0.042 0.000 0.898 64 T HN 0.549 nan 8.240 nan 0.000 0.517 65 S N 0.226 116.038 115.700 0.187 0.000 2.819 65 S HA 0.230 4.700 4.470 0.001 0.000 0.249 65 S C -0.005 174.671 174.600 0.128 0.000 1.030 65 S CA -0.554 57.755 58.200 0.182 0.000 1.052 65 S CB 0.823 64.083 63.200 0.100 0.000 1.017 65 S HN 0.481 nan 8.310 nan 0.000 0.576 66 T N 2.806 117.466 114.554 0.176 0.000 2.781 66 T HA 0.459 4.810 4.350 0.001 0.000 0.305 66 T C 0.702 175.414 174.700 0.020 0.000 1.001 66 T CA -0.457 61.692 62.100 0.082 0.000 0.950 66 T CB 1.083 69.955 68.868 0.006 0.000 0.955 66 T HN 0.317 nan 8.240 nan 0.000 0.471 67 G N 1.271 110.041 108.800 -0.049 0.000 2.321 67 G HA2 0.366 4.326 3.960 0.001 0.000 0.237 67 G HA3 0.366 4.326 3.960 0.001 0.000 0.237 67 G C 1.192 176.018 174.900 -0.124 0.000 1.282 67 G CA 0.079 45.075 45.100 -0.173 0.000 0.886 67 G HN 1.296 nan 8.290 nan 0.000 0.528 68 G N 0.680 109.418 108.800 -0.103 0.000 2.166 68 G HA2 -0.190 3.771 3.960 0.001 0.000 0.260 68 G HA3 -0.190 3.771 3.960 0.001 0.000 0.260 68 G C 0.963 175.812 174.900 -0.085 0.000 0.986 68 G CA 1.351 46.416 45.100 -0.057 0.000 0.683 68 G HN 1.917 nan 8.290 nan 0.000 0.527 69 S N -0.967 114.750 115.700 0.029 0.000 2.625 69 S HA 0.597 5.068 4.470 0.001 0.000 0.262 69 S C 1.683 176.305 174.600 0.037 0.000 1.223 69 S CA -0.066 58.116 58.200 -0.031 0.000 0.993 69 S CB 0.728 63.914 63.200 -0.023 0.000 1.051 69 S HN 0.368 nan 8.310 nan 0.000 0.562 70 L N 0.686 121.905 121.223 -0.006 0.000 2.191 70 L HA -0.106 4.235 4.340 0.001 0.000 0.212 70 L C 1.929 178.906 176.870 0.180 0.000 1.103 70 L CA 1.257 56.150 54.840 0.090 0.000 0.769 70 L CB -0.934 41.187 42.059 0.104 0.000 0.908 70 L HN 0.665 nan 8.230 nan 0.000 0.438 71 N N -1.135 117.537 118.700 -0.047 0.000 2.550 71 N HA -0.071 4.669 4.740 0.001 0.000 0.186 71 N C 0.910 175.942 175.510 -0.795 0.000 1.110 71 N CA 0.928 53.746 53.050 -0.387 0.000 0.912 71 N CB 0.150 38.263 38.487 -0.624 0.000 0.968 71 N HN 0.239 nan 8.380 nan 0.000 0.448 72 F N -1.442 118.546 119.950 0.063 0.000 2.784 72 F HA 0.286 4.814 4.527 0.001 0.000 0.316 72 F C 0.193 176.033 175.800 0.067 0.000 1.026 72 F CA -0.340 57.689 58.000 0.048 0.000 1.188 72 F CB 0.710 39.715 39.000 0.010 0.000 0.999 72 F HN -0.169 nan 8.300 nan 0.000 0.605 73 D N -0.406 120.116 120.400 0.203 0.000 2.621 73 D HA 0.010 4.650 4.640 0.001 0.000 0.274 73 D C 0.686 177.078 176.300 0.154 0.000 1.215 73 D CA -0.377 53.718 54.000 0.158 0.000 0.810 73 D CB -0.151 40.711 40.800 0.104 0.000 1.248 73 D HN 0.188 nan 8.370 nan 0.000 0.517 74 W N 2.701 124.020 121.300 0.031 0.000 2.333 74 W HA -0.179 4.481 4.660 0.001 0.000 0.316 74 W C 1.567 178.116 176.519 0.050 0.000 1.215 74 W CA 1.790 59.163 57.345 0.046 0.000 1.278 74 W CB 0.049 29.533 29.460 0.041 0.000 1.154 74 W HN 0.491 nan 8.180 nan 0.000 0.486 75 E N -0.203 120.145 120.200 0.247 0.000 2.049 75 E HA -0.199 4.151 4.350 0.001 0.000 0.198 75 E C 2.326 178.939 176.600 0.022 0.000 1.007 75 E CA 2.225 58.706 56.400 0.136 0.000 0.809 75 E CB -0.958 28.829 29.700 0.145 0.000 0.749 75 E HN 0.227 nan 8.360 nan 0.000 0.450 76 G N 0.974 109.784 108.800 0.016 0.000 2.446 76 G HA2 -0.286 3.674 3.960 0.001 0.000 0.217 76 G HA3 -0.286 3.674 3.960 0.001 0.000 0.217 76 G C 1.540 176.388 174.900 -0.087 0.000 1.168 76 G CA 0.901 45.987 45.100 -0.023 0.000 0.771 76 G HN 0.239 nan 8.290 nan 0.000 0.551 77 N N 0.165 118.788 118.700 -0.128 0.000 2.142 77 N HA -0.067 4.674 4.740 0.001 0.000 0.186 77 N C 2.259 177.654 175.510 -0.192 0.000 1.023 77 N CA 1.101 54.032 53.050 -0.198 0.000 0.852 77 N CB -0.229 38.132 38.487 -0.210 0.000 0.998 77 N HN 0.151 nan 8.380 nan 0.000 0.424 78 M N 0.503 119.958 119.600 -0.242 0.000 2.229 78 M HA -0.026 4.455 4.480 0.001 0.000 0.264 78 M C 2.297 178.563 176.300 -0.058 0.000 1.063 78 M CA 0.775 55.955 55.300 -0.200 0.000 1.114 78 M CB -1.254 31.141 32.600 -0.343 0.000 1.387 78 M HN 0.044 nan 8.290 nan 0.000 0.420 79 S N 0.228 115.902 115.700 -0.042 0.000 2.387 79 S HA -0.080 4.390 4.470 0.001 0.000 0.226 79 S C 2.064 176.673 174.600 0.014 0.000 1.026 79 S CA 0.968 59.172 58.200 0.006 0.000 0.972 79 S CB 0.056 63.262 63.200 0.010 0.000 0.814 79 S HN 0.453 nan 8.310 nan 0.000 0.477 80 R N 0.151 120.637 120.500 -0.024 0.000 2.092 80 R HA 0.005 4.346 4.340 0.001 0.000 0.231 80 R C 2.321 178.699 176.300 0.131 0.000 1.119 80 R CA 1.428 57.538 56.100 0.017 0.000 0.970 80 R CB -0.543 29.617 30.300 -0.233 0.000 0.864 80 R HN 0.399 nan 8.270 nan 0.000 0.440 81 L N 1.252 122.509 121.223 0.057 0.000 2.017 81 L HA -0.176 4.165 4.340 0.001 0.000 0.208 81 L C 1.676 178.537 176.870 -0.014 0.000 1.073 81 L CA 2.090 56.976 54.840 0.078 0.000 0.745 81 L CB -0.602 41.492 42.059 0.057 0.000 0.894 81 L HN 0.069 nan 8.230 nan 0.000 0.432 82 D N -1.528 118.886 120.400 0.023 0.000 2.104 82 D HA -0.216 4.425 4.640 0.001 0.000 0.194 82 D C 1.909 178.193 176.300 -0.027 0.000 0.994 82 D CA 1.900 55.921 54.000 0.034 0.000 0.830 82 D CB -0.026 40.860 40.800 0.144 0.000 0.959 82 D HN 0.420 nan 8.370 nan 0.000 0.452 83 T N -0.755 113.809 114.554 0.018 0.000 2.684 83 T HA -0.138 4.213 4.350 0.001 0.000 0.267 83 T C 2.040 176.726 174.700 -0.024 0.000 1.036 83 T CA 1.292 63.400 62.100 0.014 0.000 1.148 83 T CB -0.394 68.508 68.868 0.056 0.000 0.863 83 T HN 0.004 nan 8.240 nan 0.000 0.436 84 V N 1.050 120.959 119.914 -0.009 0.000 2.358 84 V HA -0.125 3.995 4.120 0.001 0.000 0.246 84 V C 2.650 178.655 176.094 -0.148 0.000 1.047 84 V CA 1.197 63.460 62.300 -0.062 0.000 1.035 84 V CB -0.636 31.165 31.823 -0.036 0.000 0.658 84 V HN 0.305 nan 8.190 nan 0.000 0.452 85 V N 0.580 120.350 119.914 -0.240 0.000 2.295 85 V HA -0.247 3.874 4.120 0.001 0.000 0.246 85 V C 2.333 178.222 176.094 -0.342 0.000 1.049 85 V CA 2.160 64.227 62.300 -0.388 0.000 1.024 85 V CB -0.813 30.517 31.823 -0.821 0.000 0.648 85 V HN 0.573 nan 8.190 nan 0.000 0.447 86 N N 0.274 118.810 118.700 -0.273 0.000 2.166 86 N HA -0.119 4.621 4.740 0.001 0.000 0.186 86 N C 1.872 177.275 175.510 -0.179 0.000 1.019 86 N CA 1.617 54.538 53.050 -0.214 0.000 0.856 86 N CB -0.263 38.160 38.487 -0.106 0.000 0.993 86 N HN 0.509 nan 8.380 nan 0.000 0.426 87 A N 1.085 123.821 122.820 -0.139 0.000 1.898 87 A HA 0.084 4.405 4.320 0.001 0.000 0.216 87 A C 2.400 179.905 177.584 -0.132 0.000 1.181 87 A CA 1.640 53.611 52.037 -0.111 0.000 0.620 87 A CB -0.679 18.273 19.000 -0.080 0.000 0.819 87 A HN 0.298 nan 8.150 nan 0.000 0.442 88 A N 0.138 122.865 122.820 -0.155 0.000 1.908 88 A HA -0.123 4.198 4.320 0.001 0.000 0.218 88 A C 2.112 179.585 177.584 -0.186 0.000 1.181 88 A CA 1.615 53.559 52.037 -0.157 0.000 0.627 88 A CB -0.651 18.254 19.000 -0.158 0.000 0.818 88 A HN 0.500 nan 8.150 nan 0.000 0.445 89 I N -0.272 120.155 120.570 -0.239 0.000 2.226 89 I HA -0.285 3.886 4.170 0.001 0.000 0.245 89 I C 2.939 178.945 176.117 -0.184 0.000 1.100 89 I CA 1.113 62.252 61.300 -0.269 0.000 1.374 89 I CB -0.323 37.389 38.000 -0.481 0.000 1.057 89 I HN 0.355 nan 8.210 nan 0.000 0.413 90 A N 0.084 122.809 122.820 -0.158 0.000 1.972 90 A HA -0.152 4.169 4.320 0.001 0.000 0.219 90 A C 2.008 179.537 177.584 -0.092 0.000 1.169 90 A CA 1.392 53.366 52.037 -0.105 0.000 0.635 90 A CB -0.292 18.655 19.000 -0.088 0.000 0.810 90 A HN 0.354 nan 8.150 nan 0.000 0.446 91 E N 0.092 120.229 120.200 -0.105 0.000 2.479 91 E HA 0.033 4.384 4.350 0.001 0.000 0.193 91 E C -0.621 175.916 176.600 -0.104 0.000 1.049 91 E CA 0.182 56.526 56.400 -0.094 0.000 0.870 91 E CB -0.095 29.550 29.700 -0.092 0.000 0.944 91 E HN 0.483 nan 8.360 nan 0.000 0.492 92 D N 0.554 120.877 120.400 -0.128 0.000 2.699 92 D HA -0.191 4.450 4.640 0.001 0.000 0.239 92 D C -0.250 175.918 176.300 -0.221 0.000 1.136 92 D CA 0.898 54.801 54.000 -0.161 0.000 0.668 92 D CB -1.265 39.468 40.800 -0.112 0.000 1.060 92 D HN 0.274 nan 8.370 nan 0.000 0.429 93 M N -0.599 118.860 119.600 -0.234 0.000 2.662 93 M HA 0.412 4.893 4.480 0.001 0.000 0.310 93 M C -0.093 176.030 176.300 -0.295 0.000 1.204 93 M CA -0.883 54.275 55.300 -0.236 0.000 0.891 93 M CB 1.770 34.303 32.600 -0.112 0.000 1.732 93 M HN -0.152 nan 8.290 nan 0.000 0.467 94 Y N 0.293 120.507 120.300 -0.143 0.000 2.301 94 Y HA 0.488 5.039 4.550 0.001 0.000 0.328 94 Y C -0.057 175.778 175.900 -0.108 0.000 1.242 94 Y CA -0.419 57.597 58.100 -0.141 0.000 1.323 94 Y CB 1.006 39.366 38.460 -0.168 0.000 1.266 94 Y HN 0.342 nan 8.280 nan 0.000 0.527 95 V N 5.289 125.235 119.914 0.053 0.000 2.482 95 V HA 0.452 4.573 4.120 0.001 0.000 0.295 95 V C -0.831 175.242 176.094 -0.035 0.000 1.026 95 V CA -0.793 61.491 62.300 -0.027 0.000 0.856 95 V CB 0.807 32.562 31.823 -0.113 0.000 1.001 95 V HN 0.641 nan 8.190 nan 0.000 0.424 96 I N 7.866 128.423 120.570 -0.023 0.000 2.301 96 I HA 0.362 4.532 4.170 0.001 0.000 0.292 96 I C 0.059 176.193 176.117 0.028 0.000 1.046 96 I CA -0.086 61.190 61.300 -0.040 0.000 1.282 96 I CB 1.077 39.034 38.000 -0.072 0.000 1.409 96 I HN 0.457 nan 8.210 nan 0.000 0.484 97 I N 5.816 126.422 120.570 0.061 0.000 2.278 97 I HA 0.068 4.239 4.170 0.001 0.000 0.296 97 I C -0.034 176.307 176.117 0.373 0.000 1.121 97 I CA -0.096 61.320 61.300 0.193 0.000 1.267 97 I CB 0.260 38.363 38.000 0.172 0.000 1.447 97 I HN 0.537 nan 8.210 nan 0.000 0.509 98 D N 6.610 127.200 120.400 0.317 0.000 2.317 98 D HA 0.097 4.738 4.640 0.001 0.000 0.234 98 D C -0.626 175.847 176.300 0.288 0.000 1.112 98 D CA -0.299 53.897 54.000 0.327 0.000 0.840 98 D CB 0.693 41.635 40.800 0.237 0.000 1.078 98 D HN 0.306 nan 8.370 nan 0.000 0.486 99 F N 4.525 124.566 119.950 0.152 0.000 2.515 99 F HA 0.160 4.687 4.527 0.001 0.000 0.353 99 F C 0.218 175.970 175.800 -0.081 0.000 1.213 99 F CA -0.785 57.079 58.000 -0.226 0.000 1.194 99 F CB -0.028 38.951 39.000 -0.034 0.000 1.488 99 F HN 0.484 nan 8.300 nan 0.000 0.619 100 H N 3.808 122.657 119.070 -0.368 0.000 3.356 100 H HA 0.174 4.731 4.556 0.001 0.000 0.260 100 H C -0.323 174.682 175.328 -0.537 0.000 1.570 100 H CA 0.277 56.047 56.048 -0.462 0.000 1.547 100 H CB -0.108 29.300 29.762 -0.590 0.000 1.774 100 H HN 0.453 nan 8.280 nan 0.000 0.542 101 S N 2.049 117.444 115.700 -0.507 0.000 2.599 101 S HA 0.287 4.758 4.470 0.001 0.000 0.287 101 S C -0.135 174.366 174.600 -0.165 0.000 1.105 101 S CA -0.771 57.237 58.200 -0.319 0.000 0.899 101 S CB 0.958 63.968 63.200 -0.317 0.000 1.100 101 S HN 0.734 nan 8.310 nan 0.000 0.482 102 H N 1.711 120.874 119.070 0.156 0.000 2.785 102 H HA 0.317 4.874 4.556 0.001 0.000 0.268 102 H C 0.029 175.514 175.328 0.261 0.000 1.153 102 H CA 0.280 56.449 56.048 0.203 0.000 1.111 102 H CB 0.443 30.275 29.762 0.117 0.000 1.633 102 H HN 0.841 nan 8.280 nan 0.000 0.576 103 E N -0.753 119.608 120.200 0.268 0.000 3.313 103 E HA 0.339 4.689 4.350 0.001 0.000 0.164 103 E C 0.764 177.290 176.600 -0.123 0.000 0.947 103 E CA 0.028 56.500 56.400 0.121 0.000 1.390 103 E CB 0.049 29.789 29.700 0.068 0.000 1.058 103 E HN 0.056 nan 8.360 nan 0.000 0.436 104 A N 2.245 124.700 122.820 -0.608 0.000 1.940 104 A HA -0.265 4.056 4.320 0.001 0.000 0.219 104 A C 2.189 179.409 177.584 -0.607 0.000 1.176 104 A CA 1.955 53.558 52.037 -0.724 0.000 0.631 104 A CB -1.148 17.061 19.000 -1.319 0.000 0.814 104 A HN 0.661 nan 8.150 nan 0.000 0.446 105 H N -0.245 118.391 119.070 -0.723 0.000 2.521 105 H HA -0.041 4.515 4.556 0.001 0.000 0.286 105 H C 1.333 176.644 175.328 -0.028 0.000 1.034 105 H CA 1.715 57.603 56.048 -0.266 0.000 1.278 105 H CB -1.047 28.666 29.762 -0.083 0.000 1.386 105 H HN 0.508 nan 8.280 nan 0.000 0.567 106 T N -2.832 111.425 114.554 -0.495 0.000 3.069 106 T HA 0.104 4.455 4.350 0.001 0.000 0.252 106 T C 0.194 174.843 174.700 -0.084 0.000 1.053 106 T CA 0.157 62.076 62.100 -0.302 0.000 0.964 106 T CB 0.149 68.789 68.868 -0.381 0.000 1.005 106 T HN 0.172 nan 8.240 nan 0.000 0.532 107 D N 0.549 120.946 120.400 -0.005 0.000 2.992 107 D HA 0.182 4.823 4.640 0.001 0.000 0.372 107 D C 1.191 177.563 176.300 0.120 0.000 1.374 107 D CA -0.320 53.744 54.000 0.106 0.000 0.769 107 D CB 0.410 41.374 40.800 0.275 0.000 1.215 107 D HN 0.230 nan 8.370 nan 0.000 0.473 108 Q N 0.322 120.185 119.800 0.104 0.000 2.096 108 Q HA -0.207 4.133 4.340 0.001 0.000 0.204 108 Q C 1.824 177.868 176.000 0.073 0.000 0.982 108 Q CA 1.851 57.739 55.803 0.143 0.000 0.850 108 Q CB 0.143 28.971 28.738 0.149 0.000 0.901 108 Q HN 0.398 nan 8.270 nan 0.000 0.422 109 A N -0.217 122.632 122.820 0.048 0.000 1.940 109 A HA -0.199 4.121 4.320 0.001 0.000 0.219 109 A C 2.181 179.781 177.584 0.027 0.000 1.176 109 A CA 2.006 54.054 52.037 0.018 0.000 0.631 109 A CB -0.908 18.093 19.000 0.001 0.000 0.814 109 A HN 0.491 nan 8.150 nan 0.000 0.446 110 T N -0.006 114.594 114.554 0.078 0.000 2.857 110 T HA 0.078 4.429 4.350 0.001 0.000 0.266 110 T C 2.232 177.008 174.700 0.126 0.000 1.048 110 T CA 1.329 63.519 62.100 0.151 0.000 1.139 110 T CB -0.375 68.673 68.868 0.300 0.000 0.874 110 T HN 0.593 nan 8.240 nan 0.000 0.455 111 A N 1.023 123.819 122.820 -0.039 0.000 1.902 111 A HA -0.038 4.282 4.320 0.001 0.000 0.217 111 A C 2.557 180.080 177.584 -0.101 0.000 1.181 111 A CA 1.254 53.027 52.037 -0.440 0.000 0.623 111 A CB -0.988 17.868 19.000 -0.241 0.000 0.818 111 A HN 0.348 nan 8.150 nan 0.000 0.443 112 V N 0.031 119.937 119.914 -0.013 0.000 2.358 112 V HA -0.239 3.882 4.120 0.001 0.000 0.246 112 V C 2.641 178.761 176.094 0.044 0.000 1.047 112 V CA 2.215 64.521 62.300 0.010 0.000 1.035 112 V CB -0.799 31.007 31.823 -0.028 0.000 0.658 112 V HN 0.669 nan 8.190 nan 0.000 0.452 113 R N -0.558 119.974 120.500 0.055 0.000 2.070 113 R HA -0.219 4.122 4.340 0.001 0.000 0.233 113 R C 2.320 178.753 176.300 0.221 0.000 1.137 113 R CA 2.227 58.371 56.100 0.073 0.000 0.945 113 R CB -0.480 29.801 30.300 -0.031 0.000 0.845 113 R HN 0.456 nan 8.270 nan 0.000 0.430 114 F N 0.562 120.607 119.950 0.157 0.000 2.069 114 F HA -0.217 4.311 4.527 0.001 0.000 0.298 114 F C 1.694 177.332 175.800 -0.269 0.000 1.113 114 F CA 1.708 59.712 58.000 0.007 0.000 1.214 114 F CB -0.432 38.395 39.000 -0.287 0.000 0.978 114 F HN -0.023 nan 8.300 nan 0.000 0.474 115 F N 0.908 120.888 119.950 0.049 0.000 2.234 115 F HA -0.091 4.436 4.527 0.001 0.000 0.299 115 F C 2.385 178.119 175.800 -0.110 0.000 1.087 115 F CA 1.490 59.445 58.000 -0.074 0.000 1.340 115 F CB -0.818 38.130 39.000 -0.087 0.000 1.031 115 F HN 0.079 nan 8.300 nan 0.000 0.500 116 E N -0.381 119.842 120.200 0.039 0.000 2.152 116 E HA -0.201 4.149 4.350 0.001 0.000 0.192 116 E C 1.609 178.189 176.600 -0.032 0.000 0.983 116 E CA 1.134 57.532 56.400 -0.004 0.000 0.818 116 E CB -0.155 29.538 29.700 -0.012 0.000 0.758 116 E HN 0.297 nan 8.360 nan 0.000 0.467 117 D N 0.274 120.643 120.400 -0.053 0.000 2.084 117 D HA -0.144 4.497 4.640 0.001 0.000 0.196 117 D C 2.141 178.336 176.300 -0.174 0.000 0.985 117 D CA 1.603 55.553 54.000 -0.083 0.000 0.826 117 D CB 0.095 40.898 40.800 0.004 0.000 0.978 117 D HN 0.113 nan 8.370 nan 0.000 0.456 118 V N -0.868 118.908 119.914 -0.229 0.000 2.427 118 V HA -0.051 4.070 4.120 0.001 0.000 0.248 118 V C 2.331 178.490 176.094 0.108 0.000 1.051 118 V CA 1.731 63.976 62.300 -0.092 0.000 1.048 118 V CB -1.256 30.511 31.823 -0.094 0.000 0.666 118 V HN 0.200 nan 8.190 nan 0.000 0.456 119 A N 0.742 123.667 122.820 0.175 0.000 1.902 119 A HA -0.132 4.189 4.320 0.001 0.000 0.217 119 A C 2.350 179.974 177.584 0.067 0.000 1.181 119 A CA 2.547 54.713 52.037 0.214 0.000 0.623 119 A CB -1.263 17.768 19.000 0.052 0.000 0.818 119 A HN 0.567 nan 8.150 nan 0.000 0.443 120 T N -0.008 114.528 114.554 -0.031 0.000 2.737 120 T HA -0.103 4.247 4.350 0.001 0.000 0.265 120 T C 1.936 176.555 174.700 -0.134 0.000 1.038 120 T CA 1.728 63.785 62.100 -0.071 0.000 1.144 120 T CB -0.162 68.658 68.868 -0.081 0.000 0.866 120 T HN 0.540 nan 8.240 nan 0.000 0.434 121 K N -0.115 120.103 120.400 -0.302 0.000 2.116 121 K HA 0.008 4.329 4.320 0.001 0.000 0.203 121 K C 1.262 177.590 176.600 -0.452 0.000 1.052 121 K CA 1.107 57.074 56.287 -0.534 0.000 0.952 121 K CB 0.040 31.932 32.500 -1.013 0.000 0.729 121 K HN 0.450 nan 8.250 nan 0.000 0.446 122 Y N -1.428 118.949 120.300 0.128 0.000 2.527 122 Y HA 0.279 4.829 4.550 0.001 0.000 0.247 122 Y C 1.939 177.971 175.900 0.220 0.000 1.138 122 Y CA -0.507 57.726 58.100 0.223 0.000 1.228 122 Y CB -0.315 38.211 38.460 0.109 0.000 1.252 122 Y HN -0.013 nan 8.280 nan 0.000 0.531 123 G N 1.137 110.093 108.800 0.261 0.000 2.475 123 G HA2 -0.328 3.632 3.960 0.001 0.000 0.220 123 G HA3 -0.328 3.632 3.960 0.001 0.000 0.220 123 G C 1.489 176.459 174.900 0.117 0.000 1.125 123 G CA 1.294 46.539 45.100 0.242 0.000 0.755 123 G HN 0.595 nan 8.290 nan 0.000 0.565 124 Q N -0.997 118.788 119.800 -0.025 0.000 2.364 124 Q HA -0.009 4.332 4.340 0.001 0.000 0.207 124 Q C -0.008 175.833 176.000 -0.264 0.000 0.970 124 Q CA 0.366 56.051 55.803 -0.196 0.000 0.888 124 Q CB -0.342 28.183 28.738 -0.355 0.000 0.951 124 Q HN 0.521 nan 8.270 nan 0.000 0.469 125 Y N 1.458 121.796 120.300 0.062 0.000 2.313 125 Y HA 0.118 4.669 4.550 0.001 0.000 0.332 125 Y C 0.562 176.480 175.900 0.030 0.000 1.071 125 Y CA -0.889 57.231 58.100 0.034 0.000 1.169 125 Y CB 1.078 39.551 38.460 0.023 0.000 1.192 125 Y HN -0.017 nan 8.280 nan 0.000 0.487 126 D N 1.570 122.069 120.400 0.165 0.000 2.350 126 D HA -0.119 4.522 4.640 0.001 0.000 0.216 126 D C 0.967 177.359 176.300 0.153 0.000 0.968 126 D CA 0.957 55.037 54.000 0.134 0.000 0.894 126 D CB -0.057 40.806 40.800 0.106 0.000 0.909 126 D HN 0.648 nan 8.370 nan 0.000 0.520 127 N N -0.378 118.382 118.700 0.099 0.000 2.331 127 N HA -0.052 4.689 4.740 0.001 0.000 0.180 127 N C 0.263 175.834 175.510 0.102 0.000 1.019 127 N CA 0.239 53.306 53.050 0.030 0.000 0.881 127 N CB 0.191 38.616 38.487 -0.104 0.000 0.972 127 N HN -0.022 nan 8.380 nan 0.000 0.435 128 V N 2.164 122.106 119.914 0.047 0.000 2.470 128 V HA 0.139 4.259 4.120 0.001 0.000 0.276 128 V C 0.185 176.169 176.094 -0.184 0.000 1.040 128 V CA -0.010 62.231 62.300 -0.097 0.000 1.008 128 V CB 0.171 31.908 31.823 -0.143 0.000 0.990 128 V HN 0.131 nan 8.190 nan 0.000 0.477 129 I N 5.503 125.947 120.570 -0.210 0.000 2.433 129 I HA 0.416 4.587 4.170 0.001 0.000 0.292 129 I C -0.976 175.018 176.117 -0.205 0.000 1.001 129 I CA -0.658 60.538 61.300 -0.174 0.000 1.119 129 I CB 1.756 39.669 38.000 -0.146 0.000 1.289 129 I HN 0.458 nan 8.210 nan 0.000 0.438 130 Y N 4.076 124.405 120.300 0.048 0.000 2.341 130 Y HA 0.329 4.880 4.550 0.001 0.000 0.340 130 Y C 0.315 176.231 175.900 0.027 0.000 0.997 130 Y CA -0.542 57.625 58.100 0.111 0.000 1.149 130 Y CB 0.986 39.457 38.460 0.018 0.000 1.171 130 Y HN 0.476 nan 8.280 nan 0.000 0.494 131 E N 5.198 125.576 120.200 0.298 0.000 2.183 131 E HA 0.220 4.571 4.350 0.001 0.000 0.250 131 E C 0.535 177.352 176.600 0.363 0.000 0.901 131 E CA -0.237 56.287 56.400 0.207 0.000 0.741 131 E CB 0.372 30.171 29.700 0.166 0.000 1.182 131 E HN 0.878 nan 8.360 nan 0.000 0.425 132 I N 2.299 122.945 120.570 0.128 0.000 3.001 132 I HA 0.085 4.256 4.170 0.001 0.000 0.268 132 I C -0.288 176.146 176.117 0.527 0.000 1.267 132 I CA 0.435 61.796 61.300 0.101 0.000 1.472 132 I CB 0.146 37.934 38.000 -0.353 0.000 1.089 132 I HN 0.355 nan 8.210 nan 0.000 0.468 133 Y N 2.255 122.722 120.300 0.278 0.000 2.389 133 Y HA 0.220 4.770 4.550 0.001 0.000 0.333 133 Y C 0.666 176.591 175.900 0.041 0.000 1.168 133 Y CA -1.835 56.379 58.100 0.190 0.000 1.383 133 Y CB -0.263 38.264 38.460 0.111 0.000 1.146 133 Y HN 0.075 nan 8.280 nan 0.000 0.503 134 N N 3.024 121.868 118.700 0.240 0.000 2.053 134 N HA -0.228 4.512 4.740 0.001 0.000 0.200 134 N C -0.304 175.140 175.510 -0.110 0.000 1.041 134 N CA 2.539 55.575 53.050 -0.024 0.000 0.882 134 N CB 0.147 38.377 38.487 -0.429 0.000 1.080 134 N HN 0.716 nan 8.380 nan 0.000 0.481 135 E N -0.292 119.827 120.200 -0.136 0.000 2.580 135 E HA 0.340 4.691 4.350 0.001 0.000 0.248 135 E C -2.569 173.919 176.600 -0.187 0.000 1.018 135 E CA -1.772 54.558 56.400 -0.116 0.000 0.775 135 E CB 2.236 32.031 29.700 0.157 0.000 1.378 135 E HN 0.349 nan 8.360 nan 0.000 0.401 136 P HA 0.019 nan 4.420 nan 0.000 0.269 136 P C -0.081 176.905 177.300 -0.523 0.000 1.215 136 P CA 0.172 62.853 63.100 -0.697 0.000 0.780 136 P CB 0.905 32.117 31.700 -0.814 0.000 0.898 137 L N 1.660 122.597 121.223 -0.477 0.000 2.822 137 L HA 0.221 4.562 4.340 0.001 0.000 0.153 137 L C 1.054 177.610 176.870 -0.524 0.000 1.695 137 L CA -0.455 53.906 54.840 -0.798 0.000 2.336 137 L CB -0.371 41.330 42.059 -0.597 0.000 2.854 137 L HN 0.247 nan 8.230 nan 0.000 0.610 138 Q N 2.038 121.611 119.800 -0.379 0.000 3.184 138 Q HA 0.277 4.617 4.340 0.001 0.000 0.288 138 Q C -0.483 175.464 176.000 -0.088 0.000 1.412 138 Q CA -0.044 55.672 55.803 -0.146 0.000 0.991 138 Q CB -0.379 28.346 28.738 -0.023 0.000 1.688 138 Q HN 0.337 nan 8.270 nan 0.000 0.554 139 I N -3.658 116.841 120.570 -0.117 0.000 3.217 139 I HA 0.581 4.752 4.170 0.001 0.000 0.308 139 I C -0.011 176.075 176.117 -0.053 0.000 1.091 139 I CA -1.215 60.028 61.300 -0.095 0.000 1.013 139 I CB 1.809 39.694 38.000 -0.191 0.000 1.250 139 I HN -0.088 nan 8.210 nan 0.000 0.496 140 S N 2.312 117.984 115.700 -0.047 0.000 2.505 140 S HA 0.071 4.541 4.470 0.001 0.000 0.276 140 S C 0.539 175.150 174.600 0.019 0.000 1.274 140 S CA -0.610 57.593 58.200 0.005 0.000 1.053 140 S CB 0.308 63.505 63.200 -0.005 0.000 0.919 140 S HN 0.862 nan 8.310 nan 0.000 0.490 141 W N 6.198 127.463 121.300 -0.058 0.000 2.380 141 W HA -0.159 4.501 4.660 0.001 0.000 0.317 141 W C 1.662 178.175 176.519 -0.011 0.000 1.196 141 W CA 2.046 59.367 57.345 -0.040 0.000 1.307 141 W CB -0.735 28.707 29.460 -0.030 0.000 1.157 141 W HN 0.703 nan 8.180 nan 0.000 0.483 142 V N 0.569 120.416 119.914 -0.111 0.000 2.343 142 V HA -0.270 3.851 4.120 0.001 0.000 0.247 142 V C 1.733 177.719 176.094 -0.180 0.000 1.051 142 V CA 2.365 64.546 62.300 -0.198 0.000 1.036 142 V CB -1.182 30.647 31.823 0.010 0.000 0.654 142 V HN 0.182 nan 8.190 nan 0.000 0.451 143 N N -0.067 118.572 118.700 -0.103 0.000 2.405 143 N HA 0.022 4.762 4.740 0.001 0.000 0.175 143 N C 1.218 176.684 175.510 -0.072 0.000 1.051 143 N CA 1.230 54.238 53.050 -0.070 0.000 0.899 143 N CB 0.163 38.635 38.487 -0.024 0.000 1.000 143 N HN 0.629 nan 8.380 nan 0.000 0.451 144 D N 0.350 120.678 120.400 -0.119 0.000 2.995 144 D HA 0.210 4.850 4.640 0.001 0.000 0.289 144 D C 2.073 178.292 176.300 -0.136 0.000 1.116 144 D CA 0.062 53.982 54.000 -0.134 0.000 0.994 144 D CB 0.351 40.977 40.800 -0.289 0.000 1.209 144 D HN 0.071 nan 8.370 nan 0.000 0.458 145 I N 1.332 121.774 120.570 -0.213 0.000 2.233 145 I HA -0.160 4.010 4.170 0.001 0.000 0.243 145 I C 2.537 178.492 176.117 -0.271 0.000 1.093 145 I CA 0.899 62.101 61.300 -0.163 0.000 1.380 145 I CB -0.125 37.783 38.000 -0.152 0.000 1.067 145 I HN -0.109 nan 8.210 nan 0.000 0.413 146 K N 1.053 121.045 120.400 -0.681 0.000 2.032 146 K HA -0.173 4.147 4.320 0.001 0.000 0.209 146 K C -0.551 175.894 176.600 -0.259 0.000 1.048 146 K CA 1.837 57.734 56.287 -0.650 0.000 0.927 146 K CB -0.806 31.186 32.500 -0.847 0.000 0.712 146 K HN 0.168 nan 8.250 nan 0.000 0.441 147 P HA -0.157 nan 4.420 nan 0.000 0.216 147 P C 0.894 178.179 177.300 -0.025 0.000 1.153 147 P CA 1.004 64.061 63.100 -0.073 0.000 0.848 147 P CB -0.111 31.568 31.700 -0.035 0.000 0.787 148 Y N 0.873 121.131 120.300 -0.071 0.000 2.145 148 Y HA -0.178 4.372 4.550 0.001 0.000 0.286 148 Y C 2.304 178.169 175.900 -0.058 0.000 1.145 148 Y CA 1.805 59.890 58.100 -0.026 0.000 1.148 148 Y CB -1.016 37.480 38.460 0.060 0.000 0.981 148 Y HN -0.126 nan 8.280 nan 0.000 0.507 149 A N 0.558 123.340 122.820 -0.063 0.000 1.877 149 A HA -0.222 4.099 4.320 0.001 0.000 0.216 149 A C 2.063 179.508 177.584 -0.231 0.000 1.186 149 A CA 1.999 53.939 52.037 -0.160 0.000 0.620 149 A CB -0.834 18.156 19.000 -0.017 0.000 0.822 149 A HN 0.664 nan 8.150 nan 0.000 0.443 150 E N -0.938 119.161 120.200 -0.168 0.000 2.085 150 E HA -0.145 4.206 4.350 0.001 0.000 0.194 150 E C 2.116 178.610 176.600 -0.177 0.000 0.994 150 E CA 1.666 57.981 56.400 -0.142 0.000 0.801 150 E CB -0.341 29.299 29.700 -0.101 0.000 0.743 150 E HN 0.602 nan 8.360 nan 0.000 0.453 151 T N 0.643 115.071 114.554 -0.209 0.000 2.708 151 T HA -0.132 4.218 4.350 0.001 0.000 0.266 151 T C 2.085 176.620 174.700 -0.276 0.000 1.037 151 T CA 1.224 63.197 62.100 -0.212 0.000 1.146 151 T CB -0.197 68.553 68.868 -0.197 0.000 0.865 151 T HN -0.022 nan 8.240 nan 0.000 0.435 152 V N 1.203 120.857 119.914 -0.434 0.000 2.358 152 V HA -0.092 4.028 4.120 0.001 0.000 0.246 152 V C 2.378 178.250 176.094 -0.371 0.000 1.047 152 V CA 1.292 63.321 62.300 -0.452 0.000 1.035 152 V CB -0.605 30.796 31.823 -0.704 0.000 0.658 152 V HN 0.468 nan 8.190 nan 0.000 0.452 153 I N 0.310 120.680 120.570 -0.334 0.000 2.208 153 I HA -0.255 3.915 4.170 0.001 0.000 0.245 153 I C 2.251 178.238 176.117 -0.216 0.000 1.097 153 I CA 1.685 62.821 61.300 -0.274 0.000 1.363 153 I CB -0.453 37.430 38.000 -0.195 0.000 1.051 153 I HN 0.324 nan 8.210 nan 0.000 0.413 154 D N 0.695 120.989 120.400 -0.178 0.000 2.144 154 D HA -0.135 4.506 4.640 0.001 0.000 0.200 154 D C 2.187 178.408 176.300 -0.132 0.000 0.978 154 D CA 0.933 54.853 54.000 -0.133 0.000 0.833 154 D CB -0.177 40.558 40.800 -0.108 0.000 0.961 154 D HN 0.163 nan 8.370 nan 0.000 0.470 155 K N 0.519 120.829 120.400 -0.151 0.000 2.057 155 K HA -0.013 4.308 4.320 0.001 0.000 0.206 155 K C 2.341 178.862 176.600 -0.131 0.000 1.050 155 K CA 0.337 56.550 56.287 -0.124 0.000 0.935 155 K CB -0.371 32.058 32.500 -0.118 0.000 0.715 155 K HN 0.276 nan 8.250 nan 0.000 0.439 156 I N 0.699 121.152 120.570 -0.195 0.000 2.202 156 I HA -0.243 3.928 4.170 0.001 0.000 0.242 156 I C 2.254 178.254 176.117 -0.196 0.000 1.091 156 I CA 1.167 62.315 61.300 -0.253 0.000 1.368 156 I CB -0.163 37.541 38.000 -0.495 0.000 1.058 156 I HN 0.103 nan 8.210 nan 0.000 0.410 157 R N 0.684 121.082 120.500 -0.171 0.000 2.285 157 R HA -0.028 4.312 4.340 0.001 0.000 0.213 157 R C 2.134 178.390 176.300 -0.073 0.000 1.068 157 R CA 0.932 56.967 56.100 -0.109 0.000 1.004 157 R CB -0.254 29.989 30.300 -0.096 0.000 0.873 157 R HN 0.345 nan 8.270 nan 0.000 0.467 158 A N 0.407 123.182 122.820 -0.075 0.000 2.119 158 A HA 0.005 4.325 4.320 0.001 0.000 0.216 158 A C 1.817 179.373 177.584 -0.046 0.000 1.152 158 A CA 0.835 52.839 52.037 -0.055 0.000 0.708 158 A CB 0.005 18.971 19.000 -0.057 0.000 0.805 158 A HN 0.170 nan 8.150 nan 0.000 0.460 159 I N -1.717 118.822 120.570 -0.051 0.000 3.194 159 I HA 0.104 4.274 4.170 0.001 0.000 0.271 159 I C 0.096 176.201 176.117 -0.019 0.000 1.150 159 I CA 0.322 61.601 61.300 -0.035 0.000 1.440 159 I CB 0.453 38.432 38.000 -0.036 0.000 1.276 159 I HN 0.158 nan 8.210 nan 0.000 0.457 160 D N 1.697 122.086 120.400 -0.019 0.000 2.408 160 D HA 0.187 4.827 4.640 0.001 0.000 0.261 160 D C -1.879 174.423 176.300 0.003 0.000 1.190 160 D CA -2.325 51.688 54.000 0.021 0.000 0.910 160 D CB 1.425 42.288 40.800 0.104 0.000 1.097 160 D HN -0.054 nan 8.370 nan 0.000 0.522 161 P HA -0.011 nan 4.420 nan 0.000 0.221 161 P C -0.509 176.803 177.300 0.020 0.000 1.150 161 P CA 0.516 63.614 63.100 -0.004 0.000 0.800 161 P CB 0.424 32.121 31.700 -0.005 0.000 0.787 162 D N 1.453 121.881 120.400 0.047 0.000 2.329 162 D HA 0.347 4.988 4.640 0.001 0.000 0.232 162 D C 0.214 176.586 176.300 0.119 0.000 1.088 162 D CA 0.139 54.180 54.000 0.068 0.000 0.835 162 D CB 0.340 41.175 40.800 0.059 0.000 1.078 162 D HN 0.284 nan 8.370 nan 0.000 0.495 163 N N 0.499 119.273 118.700 0.123 0.000 3.951 163 N HA 0.244 4.985 4.740 0.001 0.000 0.222 163 N C -2.059 173.537 175.510 0.144 0.000 1.352 163 N CA -0.938 52.221 53.050 0.182 0.000 0.852 163 N CB 0.542 39.254 38.487 0.375 0.000 1.444 163 N HN 0.190 nan 8.380 nan 0.000 0.473 164 L N 0.055 121.367 121.223 0.148 0.000 2.295 164 L HA 0.755 5.095 4.340 0.001 0.000 0.285 164 L C -1.294 175.648 176.870 0.121 0.000 1.035 164 L CA -0.482 54.420 54.840 0.103 0.000 0.806 164 L CB 0.618 42.730 42.059 0.088 0.000 1.214 164 L HN 0.700 nan 8.230 nan 0.000 0.426 165 I N 5.683 126.286 120.570 0.056 0.000 2.436 165 I HA 0.400 4.570 4.170 0.001 0.000 0.289 165 I C -0.901 175.180 176.117 -0.061 0.000 1.010 165 I CA -0.903 60.411 61.300 0.023 0.000 1.098 165 I CB 2.057 40.025 38.000 -0.054 0.000 1.266 165 I HN 0.268 nan 8.210 nan 0.000 0.434 166 V N 7.129 127.005 119.914 -0.064 0.000 2.370 166 V HA 0.357 4.478 4.120 0.001 0.000 0.283 166 V C 0.015 176.077 176.094 -0.054 0.000 1.023 166 V CA -0.667 61.578 62.300 -0.093 0.000 0.857 166 V CB 1.765 33.510 31.823 -0.130 0.000 0.985 166 V HN 0.379 nan 8.190 nan 0.000 0.443 167 V N 4.000 123.863 119.914 -0.086 0.000 2.398 167 V HA 0.593 4.713 4.120 0.001 0.000 0.286 167 V C 0.991 177.175 176.094 0.150 0.000 1.026 167 V CA -0.439 61.899 62.300 0.062 0.000 0.868 167 V CB 1.519 33.405 31.823 0.104 0.000 0.982 167 V HN 0.967 nan 8.190 nan 0.000 0.443 168 G N 3.353 112.235 108.800 0.138 0.000 2.554 168 G HA2 0.440 4.400 3.960 0.001 0.000 0.238 168 G HA3 0.440 4.400 3.960 0.001 0.000 0.238 168 G C 0.215 175.168 174.900 0.089 0.000 1.259 168 G CA 0.379 45.483 45.100 0.007 0.000 0.843 168 G HN 0.869 nan 8.290 nan 0.000 0.582 169 T N -0.107 114.438 114.554 -0.016 0.000 2.942 169 T HA 0.682 5.032 4.350 0.001 0.000 0.289 169 T C -2.885 171.784 174.700 -0.052 0.000 1.044 169 T CA -1.963 60.148 62.100 0.019 0.000 1.023 169 T CB 2.388 71.213 68.868 -0.071 0.000 1.123 169 T HN 0.258 nan 8.240 nan 0.000 0.512 170 P HA 0.189 nan 4.420 nan 0.000 0.268 170 P C -0.197 177.084 177.300 -0.032 0.000 1.208 170 P CA 0.524 63.596 63.100 -0.048 0.000 0.777 170 P CB -0.141 31.571 31.700 0.020 0.000 0.875 171 T N 0.915 115.416 114.554 -0.088 0.000 3.501 171 T HA -0.175 4.175 4.350 0.001 0.000 0.411 171 T C -0.307 174.587 174.700 0.323 0.000 0.766 171 T CA 0.425 62.578 62.100 0.089 0.000 2.129 171 T CB -2.290 66.728 68.868 0.250 0.000 1.711 171 T HN 0.603 nan 8.240 nan 0.000 0.712 172 W N -0.638 120.662 121.300 0.000 0.000 5.770 172 W HA -0.302 4.358 4.660 0.001 0.000 0.389 172 W C 0.764 177.268 176.519 -0.025 0.000 1.469 172 W CA 0.630 57.986 57.345 0.018 0.000 0.975 172 W CB -2.725 26.768 29.460 0.054 0.000 2.622 172 W HN 0.987 nan 8.180 nan 0.000 1.500 173 S N -1.239 114.465 115.700 0.005 0.000 3.682 173 S HA -0.285 4.185 4.470 0.001 0.000 0.354 173 S C 1.121 175.757 174.600 0.061 0.000 1.034 173 S CA 1.695 59.849 58.200 -0.077 0.000 1.084 173 S CB -1.027 61.924 63.200 -0.415 0.000 0.903 173 S HN 0.694 nan 8.310 nan 0.000 0.470 174 Q N -0.125 119.752 119.800 0.127 0.000 2.423 174 Q HA 0.079 4.420 4.340 0.001 0.000 0.231 174 Q C 0.078 176.163 176.000 0.142 0.000 0.894 174 Q CA 0.094 56.012 55.803 0.192 0.000 0.938 174 Q CB 0.256 29.154 28.738 0.267 0.000 1.079 174 Q HN 0.408 nan 8.270 nan 0.000 0.552 175 D N 1.861 122.303 120.400 0.070 0.000 2.982 175 D HA -0.035 4.606 4.640 0.001 0.000 0.238 175 D C 1.266 177.503 176.300 -0.105 0.000 1.168 175 D CA 0.141 54.137 54.000 -0.007 0.000 0.947 175 D CB 0.427 41.218 40.800 -0.014 0.000 1.147 175 D HN 0.137 nan 8.370 nan 0.000 0.450 176 V N -1.196 118.682 119.914 -0.060 0.000 2.626 176 V HA -0.221 3.900 4.120 0.001 0.000 0.252 176 V C 1.801 177.766 176.094 -0.215 0.000 1.067 176 V CA 1.368 63.588 62.300 -0.134 0.000 1.081 176 V CB -0.379 31.450 31.823 0.010 0.000 0.686 176 V HN 0.165 nan 8.190 nan 0.000 0.468 177 D N 1.306 121.624 120.400 -0.137 0.000 2.117 177 D HA -0.149 4.492 4.640 0.001 0.000 0.198 177 D C 2.059 178.236 176.300 -0.205 0.000 0.982 177 D CA 1.707 55.622 54.000 -0.142 0.000 0.828 177 D CB -0.813 39.936 40.800 -0.085 0.000 0.967 177 D HN 0.408 nan 8.370 nan 0.000 0.464 178 V N 1.529 121.314 119.914 -0.215 0.000 2.307 178 V HA -0.173 3.947 4.120 0.001 0.000 0.245 178 V C 2.901 178.706 176.094 -0.482 0.000 1.045 178 V CA 1.853 64.016 62.300 -0.229 0.000 1.024 178 V CB -0.991 30.751 31.823 -0.135 0.000 0.651 178 V HN 0.384 nan 8.190 nan 0.000 0.449 179 A N 0.778 123.099 122.820 -0.832 0.000 1.933 179 A HA -0.218 4.103 4.320 0.001 0.000 0.218 179 A C 2.524 179.527 177.584 -0.969 0.000 1.175 179 A CA 2.208 53.245 52.037 -1.667 0.000 0.628 179 A CB -0.781 17.127 19.000 -1.819 0.000 0.814 179 A HN 0.701 nan 8.150 nan 0.000 0.444 180 S N -0.516 114.808 115.700 -0.627 0.000 2.469 180 S HA -0.214 4.256 4.470 0.001 0.000 0.238 180 S C 1.722 176.179 174.600 -0.237 0.000 0.998 180 S CA 1.376 59.327 58.200 -0.414 0.000 0.957 180 S CB -0.470 62.562 63.200 -0.280 0.000 0.764 180 S HN 0.698 nan 8.310 nan 0.000 0.514 181 Q N 0.869 120.548 119.800 -0.201 0.000 2.311 181 Q HA 0.169 4.509 4.340 0.001 0.000 0.203 181 Q C -0.110 175.885 176.000 -0.007 0.000 0.954 181 Q CA 0.733 56.486 55.803 -0.082 0.000 0.885 181 Q CB -0.085 28.619 28.738 -0.057 0.000 0.963 181 Q HN 0.686 nan 8.270 nan 0.000 0.471 182 N N 0.289 119.010 118.700 0.036 0.000 2.716 182 N HA 0.198 4.938 4.740 0.001 0.000 0.245 182 N C -2.857 172.845 175.510 0.320 0.000 1.495 182 N CA -1.050 52.117 53.050 0.194 0.000 0.759 182 N CB 1.599 40.269 38.487 0.306 0.000 1.261 182 N HN -0.052 nan 8.380 nan 0.000 0.515 183 P HA 0.086 nan 4.420 nan 0.000 0.271 183 P C -0.159 177.340 177.300 0.330 0.000 1.233 183 P CA -0.070 63.152 63.100 0.204 0.000 0.789 183 P CB 1.052 32.801 31.700 0.081 0.000 0.951 184 I N 1.372 122.222 120.570 0.466 0.000 2.441 184 I HA 0.062 4.233 4.170 0.001 0.000 0.287 184 I C 0.779 177.016 176.117 0.199 0.000 1.049 184 I CA 0.094 61.574 61.300 0.300 0.000 1.381 184 I CB 0.329 38.507 38.000 0.296 0.000 1.409 184 I HN 0.244 nan 8.210 nan 0.000 0.523 185 D N 7.707 128.177 120.400 0.117 0.000 2.558 185 D HA 0.206 4.846 4.640 0.001 0.000 0.221 185 D C -0.472 175.859 176.300 0.052 0.000 1.143 185 D CA -0.092 53.957 54.000 0.081 0.000 1.010 185 D CB 0.078 40.913 40.800 0.057 0.000 1.068 185 D HN 0.261 nan 8.370 nan 0.000 0.511 186 R N 0.754 121.288 120.500 0.057 0.000 2.739 186 R HA 0.657 4.998 4.340 0.001 0.000 0.271 186 R C -0.721 175.600 176.300 0.035 0.000 1.010 186 R CA -0.973 55.143 56.100 0.026 0.000 0.897 186 R CB 1.091 31.390 30.300 -0.000 0.000 1.236 186 R HN 0.208 nan 8.270 nan 0.000 0.466 187 A N 1.310 124.143 122.820 0.023 0.000 2.351 187 A HA 0.290 4.610 4.320 0.001 0.000 0.257 187 A C 0.081 177.683 177.584 0.030 0.000 1.087 187 A CA -0.218 51.837 52.037 0.031 0.000 0.798 187 A CB -0.009 19.006 19.000 0.026 0.000 1.033 187 A HN 0.770 nan 8.150 nan 0.000 0.488 188 N N -0.567 118.159 118.700 0.043 0.000 2.699 188 N HA -0.138 4.602 4.740 0.001 0.000 0.256 188 N C -0.723 174.799 175.510 0.021 0.000 0.993 188 N CA 0.976 54.053 53.050 0.045 0.000 0.759 188 N CB -1.093 37.425 38.487 0.052 0.000 0.906 188 N HN 0.484 nan 8.380 nan 0.000 0.541 189 I N -0.106 120.466 120.570 0.004 0.000 2.404 189 I HA 0.613 4.784 4.170 0.001 0.000 0.293 189 I C 0.813 176.831 176.117 -0.165 0.000 0.992 189 I CA -1.143 60.094 61.300 -0.105 0.000 1.149 189 I CB 1.445 39.366 38.000 -0.132 0.000 1.315 189 I HN 0.195 nan 8.210 nan 0.000 0.446 190 A N 6.256 128.932 122.820 -0.240 0.000 2.346 190 A HA 0.858 5.179 4.320 0.001 0.000 0.313 190 A C -1.669 175.655 177.584 -0.433 0.000 1.140 190 A CA -0.409 51.553 52.037 -0.125 0.000 0.826 190 A CB 1.204 20.273 19.000 0.115 0.000 1.332 190 A HN 0.518 nan 8.150 nan 0.000 0.457 191 Y N -0.288 120.079 120.300 0.111 0.000 2.409 191 Y HA 0.459 5.009 4.550 0.001 0.000 0.343 191 Y C 0.636 176.591 175.900 0.092 0.000 0.973 191 Y CA -0.524 57.621 58.100 0.076 0.000 1.064 191 Y CB 1.920 40.375 38.460 -0.009 0.000 1.207 191 Y HN 0.576 nan 8.280 nan 0.000 0.452 192 T N 4.494 119.145 114.554 0.160 0.000 2.870 192 T HA 0.318 4.668 4.350 0.001 0.000 0.300 192 T C -0.834 173.925 174.700 0.098 0.000 0.989 192 T CA -0.085 62.074 62.100 0.099 0.000 1.139 192 T CB 0.225 69.051 68.868 -0.071 0.000 0.920 192 T HN 0.384 nan 8.240 nan 0.000 0.537 193 L N 4.575 125.924 121.223 0.210 0.000 2.372 193 L HA 0.444 4.784 4.340 0.001 0.000 0.274 193 L C -0.991 176.154 176.870 0.458 0.000 0.988 193 L CA -0.377 54.638 54.840 0.292 0.000 0.833 193 L CB 1.027 43.307 42.059 0.367 0.000 1.236 193 L HN 0.744 nan 8.230 nan 0.000 0.410 194 H N 5.180 124.379 119.070 0.214 0.000 2.572 194 H HA 0.747 5.304 4.556 0.001 0.000 0.359 194 H C -1.331 174.070 175.328 0.121 0.000 1.134 194 H CA -0.642 55.496 56.048 0.149 0.000 1.187 194 H CB 2.101 31.945 29.762 0.135 0.000 1.597 194 H HN 0.630 nan 8.280 nan 0.000 0.524 195 F N 0.339 120.293 119.950 0.007 0.000 2.693 195 F HA 0.462 4.989 4.527 0.001 0.000 0.309 195 F C -2.450 173.299 175.800 -0.085 0.000 1.129 195 F CA -1.084 56.859 58.000 -0.095 0.000 0.948 195 F CB 1.237 39.754 39.000 -0.806 0.000 1.315 195 F HN 0.367 nan 8.300 nan 0.000 0.447 196 Y N 1.855 122.299 120.300 0.239 0.000 2.327 196 Y HA 0.589 5.140 4.550 0.001 0.000 0.325 196 Y C 0.934 176.922 175.900 0.147 0.000 0.999 196 Y CA -0.516 57.570 58.100 -0.023 0.000 1.195 196 Y CB 2.148 40.536 38.460 -0.119 0.000 1.132 196 Y HN 1.019 nan 8.280 nan 0.000 0.455 197 A N 2.525 125.547 122.820 0.336 0.000 1.997 197 A HA -0.233 4.088 4.320 0.001 0.000 0.221 197 A C 2.207 179.931 177.584 0.233 0.000 1.172 197 A CA 2.299 54.568 52.037 0.386 0.000 0.645 197 A CB -0.879 18.365 19.000 0.408 0.000 0.813 197 A HN 1.015 nan 8.150 nan 0.000 0.454 198 G N -2.785 106.104 108.800 0.147 0.000 2.813 198 G HA2 0.191 4.152 3.960 0.001 0.000 0.209 198 G HA3 0.191 4.152 3.960 0.001 0.000 0.209 198 G C 1.135 176.034 174.900 -0.001 0.000 1.150 198 G CA 1.416 46.561 45.100 0.075 0.000 0.785 198 G HN 0.476 nan 8.290 nan 0.000 0.535 199 T N -1.066 113.431 114.554 -0.096 0.000 3.057 199 T HA 0.156 4.506 4.350 0.001 0.000 0.254 199 T C 0.138 174.683 174.700 -0.259 0.000 0.965 199 T CA -0.137 61.800 62.100 -0.272 0.000 0.978 199 T CB 0.215 68.722 68.868 -0.602 0.000 1.169 199 T HN 0.387 nan 8.240 nan 0.000 0.489 200 H N 1.144 120.248 119.070 0.057 0.000 2.641 200 H HA 0.623 5.179 4.556 0.001 0.000 0.295 200 H C 0.731 176.304 175.328 0.409 0.000 1.070 200 H CA -0.672 55.382 56.048 0.010 0.000 1.257 200 H CB 1.086 30.722 29.762 -0.209 0.000 1.393 200 H HN 0.338 nan 8.280 nan 0.000 0.464 201 G N 1.199 110.291 108.800 0.488 0.000 2.782 201 G HA2 -0.028 3.933 3.960 0.001 0.000 0.201 201 G HA3 -0.028 3.933 3.960 0.001 0.000 0.201 201 G C 0.862 175.807 174.900 0.075 0.000 1.374 201 G CA -0.349 44.910 45.100 0.264 0.000 1.039 201 G HN 0.526 nan 8.290 nan 0.000 0.576 202 Q N -0.256 119.483 119.800 -0.102 0.000 2.133 202 Q HA -0.137 4.204 4.340 0.001 0.000 0.208 202 Q C 2.648 178.526 176.000 -0.205 0.000 0.991 202 Q CA 2.510 58.167 55.803 -0.244 0.000 0.867 202 Q CB -0.698 27.923 28.738 -0.195 0.000 0.911 202 Q HN 0.409 nan 8.270 nan 0.000 0.417 203 S N -0.957 114.687 115.700 -0.093 0.000 2.399 203 S HA -0.136 4.334 4.470 0.001 0.000 0.231 203 S C 1.414 175.879 174.600 -0.226 0.000 1.022 203 S CA 1.180 59.278 58.200 -0.170 0.000 0.983 203 S CB -0.360 62.725 63.200 -0.193 0.000 0.803 203 S HN 0.513 nan 8.310 nan 0.000 0.480 204 Y N 1.229 121.523 120.300 -0.009 0.000 2.337 204 Y HA 0.093 4.644 4.550 0.001 0.000 0.293 204 Y C 2.501 178.373 175.900 -0.046 0.000 1.123 204 Y CA 0.658 58.819 58.100 0.102 0.000 1.201 204 Y CB -0.079 38.599 38.460 0.363 0.000 1.011 204 Y HN 0.091 nan 8.280 nan 0.000 0.545 205 R N -0.103 120.181 120.500 -0.360 0.000 2.115 205 R HA -0.107 4.234 4.340 0.001 0.000 0.226 205 R C 1.645 177.602 176.300 -0.572 0.000 1.100 205 R CA 1.032 56.586 56.100 -0.910 0.000 0.980 205 R CB -0.213 29.219 30.300 -1.447 0.000 0.875 205 R HN 0.329 nan 8.270 nan 0.000 0.445 206 N N 1.147 119.632 118.700 -0.358 0.000 2.166 206 N HA -0.140 4.601 4.740 0.001 0.000 0.186 206 N C 1.355 176.778 175.510 -0.144 0.000 1.019 206 N CA 1.290 54.199 53.050 -0.235 0.000 0.856 206 N CB -0.029 38.346 38.487 -0.187 0.000 0.993 206 N HN 0.219 nan 8.380 nan 0.000 0.426 207 K N 0.541 120.875 120.400 -0.111 0.000 2.097 207 K HA 0.059 4.379 4.320 0.001 0.000 0.205 207 K C 1.997 178.605 176.600 0.013 0.000 1.050 207 K CA 1.135 57.393 56.287 -0.048 0.000 0.938 207 K CB -0.055 32.429 32.500 -0.027 0.000 0.718 207 K HN 0.120 nan 8.250 nan 0.000 0.442 208 A N 0.983 123.836 122.820 0.056 0.000 1.929 208 A HA -0.200 4.121 4.320 0.001 0.000 0.216 208 A C 2.140 179.865 177.584 0.236 0.000 1.176 208 A CA 1.343 53.503 52.037 0.206 0.000 0.628 208 A CB -0.371 18.864 19.000 0.393 0.000 0.816 208 A HN 0.206 nan 8.150 nan 0.000 0.444 209 Q N -0.221 119.653 119.800 0.123 0.000 2.124 209 Q HA -0.109 4.232 4.340 0.001 0.000 0.202 209 Q C 1.962 178.008 176.000 0.078 0.000 0.977 209 Q CA 2.451 58.353 55.803 0.165 0.000 0.850 209 Q CB -0.853 27.914 28.738 0.049 0.000 0.901 209 Q HN 0.547 nan 8.270 nan 0.000 0.429 210 T N 0.229 114.794 114.554 0.019 0.000 2.746 210 T HA -0.149 4.202 4.350 0.001 0.000 0.267 210 T C 1.693 176.386 174.700 -0.012 0.000 1.039 210 T CA 1.419 63.513 62.100 -0.010 0.000 1.142 210 T CB -0.615 68.230 68.868 -0.038 0.000 0.866 210 T HN 0.483 nan 8.240 nan 0.000 0.444 211 A N 1.207 124.024 122.820 -0.005 0.000 1.883 211 A HA -0.021 4.299 4.320 0.001 0.000 0.217 211 A C 2.312 179.890 177.584 -0.009 0.000 1.186 211 A CA 1.303 53.317 52.037 -0.039 0.000 0.624 211 A CB -0.891 18.090 19.000 -0.032 0.000 0.822 211 A HN 0.481 nan 8.150 nan 0.000 0.444 212 L N -0.549 120.705 121.223 0.052 0.000 2.083 212 L HA -0.190 4.151 4.340 0.001 0.000 0.209 212 L C 2.003 178.888 176.870 0.025 0.000 1.083 212 L CA 1.401 56.270 54.840 0.049 0.000 0.752 212 L CB -0.661 41.446 42.059 0.080 0.000 0.899 212 L HN 0.304 nan 8.230 nan 0.000 0.433 213 D N -0.119 120.294 120.400 0.023 0.000 2.178 213 D HA -0.142 4.498 4.640 0.001 0.000 0.201 213 D C 1.634 177.930 176.300 -0.007 0.000 0.980 213 D CA 0.945 54.949 54.000 0.008 0.000 0.842 213 D CB -0.280 40.523 40.800 0.004 0.000 0.948 213 D HN 0.248 nan 8.370 nan 0.000 0.472 214 N N -0.227 118.460 118.700 -0.021 0.000 2.461 214 N HA 0.072 4.813 4.740 0.001 0.000 0.188 214 N C 1.162 176.654 175.510 -0.029 0.000 1.134 214 N CA 0.825 53.854 53.050 -0.035 0.000 0.878 214 N CB 0.750 39.197 38.487 -0.066 0.000 0.972 214 N HN 0.240 nan 8.380 nan 0.000 0.456 215 G N 0.958 109.751 108.800 -0.013 0.000 2.132 215 G HA2 -0.250 3.710 3.960 0.001 0.000 0.234 215 G HA3 -0.250 3.710 3.960 0.001 0.000 0.234 215 G C 0.106 175.017 174.900 0.019 0.000 0.989 215 G CA 0.335 45.437 45.100 0.005 0.000 0.676 215 G HN 0.461 nan 8.290 nan 0.000 0.522 216 I N -1.770 118.800 120.570 -0.000 0.000 2.525 216 I HA 0.890 5.061 4.170 0.001 0.000 0.301 216 I C 0.421 176.611 176.117 0.122 0.000 0.992 216 I CA -0.970 60.360 61.300 0.051 0.000 1.162 216 I CB 2.026 39.937 38.000 -0.149 0.000 1.332 216 I HN 0.365 nan 8.210 nan 0.000 0.458 217 A N 6.863 129.813 122.820 0.216 0.000 2.354 217 A HA 0.727 5.047 4.320 0.001 0.000 0.269 217 A C -0.393 177.333 177.584 0.236 0.000 1.109 217 A CA -0.521 51.621 52.037 0.175 0.000 0.800 217 A CB 0.466 19.554 19.000 0.147 0.000 1.045 217 A HN 0.762 nan 8.150 nan 0.000 0.489 218 L N 1.220 122.534 121.223 0.153 0.000 2.342 218 L HA 0.651 4.991 4.340 0.001 0.000 0.271 218 L C -1.099 175.852 176.870 0.135 0.000 1.008 218 L CA -0.508 54.436 54.840 0.175 0.000 0.818 218 L CB 1.866 44.014 42.059 0.149 0.000 1.296 218 L HN 0.713 nan 8.230 nan 0.000 0.427 219 F N 1.595 121.568 119.950 0.039 0.000 2.671 219 F HA 0.540 5.068 4.527 0.001 0.000 0.332 219 F C -0.062 175.763 175.800 0.043 0.000 1.189 219 F CA -1.028 56.976 58.000 0.006 0.000 0.988 219 F CB 1.609 40.627 39.000 0.030 0.000 1.258 219 F HN 0.424 nan 8.300 nan 0.000 0.471 220 A N 3.894 126.864 122.820 0.251 0.000 3.004 220 A HA 0.316 4.636 4.320 0.001 0.000 0.286 220 A C 1.251 179.138 177.584 0.505 0.000 1.632 220 A CA 0.380 52.602 52.037 0.310 0.000 1.339 220 A CB -1.052 17.956 19.000 0.013 0.000 1.136 220 A HN 0.876 nan 8.150 nan 0.000 0.577 221 T N -1.488 113.379 114.554 0.522 0.000 3.025 221 T HA -0.032 4.318 4.350 0.001 0.000 0.270 221 T C 0.449 175.275 174.700 0.209 0.000 1.126 221 T CA 1.388 63.704 62.100 0.360 0.000 1.105 221 T CB -0.124 68.874 68.868 0.218 0.000 0.884 221 T HN 0.678 nan 8.240 nan 0.000 0.522 222 E N 0.092 120.305 120.200 0.023 0.000 2.347 222 E HA 0.450 4.801 4.350 0.001 0.000 0.285 222 E C -1.815 174.578 176.600 -0.345 0.000 0.925 222 E CA -1.141 55.058 56.400 -0.335 0.000 0.779 222 E CB 1.518 30.692 29.700 -0.876 0.000 1.233 222 E HN 0.511 nan 8.360 nan 0.000 0.414 223 W N 2.766 123.726 121.300 -0.567 0.000 3.275 223 W HA 0.730 5.391 4.660 0.001 0.000 0.306 223 W C -1.515 174.367 176.519 -1.062 0.000 1.259 223 W CA -0.797 55.877 57.345 -1.119 0.000 1.194 223 W CB 0.772 29.452 29.460 -1.300 0.000 1.375 223 W HN 0.648 nan 8.180 nan 0.000 0.564 224 G N 0.091 108.011 108.800 -1.466 0.000 2.533 224 G HA2 0.494 4.455 3.960 0.001 0.000 0.304 224 G HA3 0.494 4.455 3.960 0.001 0.000 0.304 224 G C 0.259 174.974 174.900 -0.309 0.000 1.263 224 G CA -0.150 44.363 45.100 -0.977 0.000 0.964 224 G HN 0.707 nan 8.290 nan 0.000 0.479 225 T N -2.257 112.225 114.554 -0.121 0.000 3.081 225 T HA 0.183 4.534 4.350 0.001 0.000 0.255 225 T C 1.307 176.088 174.700 0.135 0.000 1.113 225 T CA 1.016 63.209 62.100 0.155 0.000 1.082 225 T CB -0.397 68.543 68.868 0.121 0.000 0.939 225 T HN 0.867 nan 8.240 nan 0.000 0.506 226 V N -0.731 119.256 119.914 0.122 0.000 3.842 226 V HA 0.581 4.701 4.120 0.001 0.000 0.281 226 V C -0.028 176.173 176.094 0.178 0.000 1.228 226 V CA -1.550 60.832 62.300 0.138 0.000 0.897 226 V CB 0.112 32.002 31.823 0.111 0.000 1.257 226 V HN 0.085 nan 8.190 nan 0.000 0.451 227 N N 0.179 118.936 118.700 0.095 0.000 2.444 227 N HA 0.349 5.090 4.740 0.001 0.000 0.255 227 N C 1.112 176.564 175.510 -0.097 0.000 1.255 227 N CA 0.409 53.460 53.050 0.002 0.000 0.933 227 N CB 1.034 39.492 38.487 -0.047 0.000 1.143 227 N HN 0.961 nan 8.380 nan 0.000 0.453 228 A N 0.631 123.291 122.820 -0.267 0.000 2.084 228 A HA -0.200 4.121 4.320 0.001 0.000 0.221 228 A C 1.191 178.387 177.584 -0.648 0.000 1.161 228 A CA 1.769 53.465 52.037 -0.567 0.000 0.653 228 A CB -0.418 18.326 19.000 -0.426 0.000 0.802 228 A HN 0.774 nan 8.150 nan 0.000 0.457 229 D N -2.045 118.138 120.400 -0.361 0.000 2.328 229 D HA 0.247 4.888 4.640 0.001 0.000 0.226 229 D C 1.097 177.309 176.300 -0.145 0.000 1.066 229 D CA 0.799 54.654 54.000 -0.240 0.000 0.861 229 D CB -0.682 40.035 40.800 -0.138 0.000 0.912 229 D HN 0.797 nan 8.370 nan 0.000 0.521 230 G N 0.043 108.731 108.800 -0.187 0.000 2.136 230 G HA2 -0.283 3.678 3.960 0.001 0.000 0.242 230 G HA3 -0.283 3.678 3.960 0.001 0.000 0.242 230 G C 0.083 175.049 174.900 0.111 0.000 0.989 230 G CA 0.185 45.338 45.100 0.088 0.000 0.682 230 G HN 0.597 nan 8.290 nan 0.000 0.522 231 N N -0.410 118.313 118.700 0.039 0.000 3.102 231 N HA 0.732 5.472 4.740 0.001 0.000 0.299 231 N C 0.501 176.024 175.510 0.022 0.000 1.482 231 N CA 1.476 54.544 53.050 0.030 0.000 0.785 231 N CB 1.367 39.859 38.487 0.007 0.000 1.680 231 N HN 1.585 nan 8.380 nan 0.000 0.594 232 G N -1.147 107.661 108.800 0.014 0.000 2.710 232 G HA2 0.153 4.113 3.960 0.001 0.000 0.668 232 G HA3 0.153 4.113 3.960 0.001 0.000 0.668 232 G C -0.007 174.907 174.900 0.025 0.000 1.320 232 G CA -0.302 44.807 45.100 0.014 0.000 0.860 232 G HN 0.768 nan 8.290 nan 0.000 0.538 233 G N -1.579 107.237 108.800 0.026 0.000 2.572 233 G HA2 0.613 4.574 3.960 0.001 0.000 0.261 233 G HA3 0.613 4.574 3.960 0.001 0.000 0.261 233 G C 0.289 175.218 174.900 0.048 0.000 1.197 233 G CA 0.246 45.365 45.100 0.032 0.000 0.870 233 G HN 1.442 nan 8.290 nan 0.000 0.548 234 V N 1.841 121.786 119.914 0.051 0.000 2.488 234 V HA 0.084 4.205 4.120 0.001 0.000 0.277 234 V C 0.358 176.502 176.094 0.082 0.000 1.046 234 V CA -0.705 61.638 62.300 0.071 0.000 0.986 234 V CB 1.190 33.053 31.823 0.066 0.000 0.989 234 V HN 0.698 nan 8.190 nan 0.000 0.475 235 N N 5.569 124.334 118.700 0.109 0.000 2.558 235 N HA 0.207 4.948 4.740 0.001 0.000 0.233 235 N C 0.806 176.392 175.510 0.126 0.000 1.038 235 N CA -0.421 52.694 53.050 0.109 0.000 0.934 235 N CB 0.894 39.455 38.487 0.123 0.000 1.175 235 N HN 0.496 nan 8.380 nan 0.000 0.512 236 I N 2.257 122.886 120.570 0.098 0.000 2.226 236 I HA -0.230 3.941 4.170 0.001 0.000 0.245 236 I C 1.637 177.804 176.117 0.083 0.000 1.100 236 I CA 0.733 62.089 61.300 0.095 0.000 1.374 236 I CB -0.738 37.304 38.000 0.070 0.000 1.057 236 I HN 0.462 nan 8.210 nan 0.000 0.413 237 N N 1.090 119.829 118.700 0.066 0.000 2.043 237 N HA -0.191 4.550 4.740 0.001 0.000 0.193 237 N C 1.724 177.262 175.510 0.048 0.000 1.037 237 N CA 1.316 54.392 53.050 0.043 0.000 0.851 237 N CB -0.253 38.252 38.487 0.030 0.000 1.027 237 N HN 0.392 nan 8.380 nan 0.000 0.422 238 E N 0.112 120.368 120.200 0.093 0.000 2.107 238 E HA -0.040 4.310 4.350 0.001 0.000 0.191 238 E C 1.864 178.603 176.600 0.232 0.000 0.982 238 E CA 0.817 57.304 56.400 0.146 0.000 0.809 238 E CB -0.510 29.330 29.700 0.234 0.000 0.756 238 E HN 0.355 nan 8.360 nan 0.000 0.459 239 T N 1.923 116.612 114.554 0.225 0.000 2.708 239 T HA -0.138 4.213 4.350 0.001 0.000 0.266 239 T C 1.320 176.068 174.700 0.079 0.000 1.037 239 T CA 1.556 63.786 62.100 0.216 0.000 1.146 239 T CB -0.230 68.790 68.868 0.254 0.000 0.865 239 T HN 0.058 nan 8.240 nan 0.000 0.435 240 D N 1.088 121.526 120.400 0.063 0.000 2.144 240 D HA 0.022 4.662 4.640 0.001 0.000 0.199 240 D C 2.294 178.573 176.300 -0.035 0.000 0.984 240 D CA 1.094 55.106 54.000 0.021 0.000 0.834 240 D CB -0.426 40.389 40.800 0.026 0.000 0.955 240 D HN 0.401 nan 8.370 nan 0.000 0.465 241 A N -0.123 122.656 122.820 -0.069 0.000 1.898 241 A HA -0.141 4.180 4.320 0.001 0.000 0.216 241 A C 2.152 179.572 177.584 -0.273 0.000 1.181 241 A CA 1.006 52.936 52.037 -0.178 0.000 0.620 241 A CB -1.120 17.730 19.000 -0.251 0.000 0.819 241 A HN 0.282 nan 8.150 nan 0.000 0.442 242 W N -0.740 120.299 121.300 -0.435 0.000 2.381 242 W HA -0.124 4.536 4.660 0.001 0.000 0.301 242 W C 2.460 178.471 176.519 -0.847 0.000 1.205 242 W CA 1.143 58.005 57.345 -0.805 0.000 1.285 242 W CB -0.216 28.468 29.460 -1.293 0.000 1.133 242 W HN 0.170 nan 8.180 nan 0.000 0.521 243 M N -0.192 119.223 119.600 -0.308 0.000 2.175 243 M HA -0.089 4.392 4.480 0.001 0.000 0.264 243 M C 2.183 178.524 176.300 0.069 0.000 1.063 243 M CA 1.719 56.942 55.300 -0.127 0.000 1.119 243 M CB -1.946 30.674 32.600 0.033 0.000 1.377 243 M HN 0.095 nan 8.290 nan 0.000 0.415 244 A N -0.304 122.513 122.820 -0.005 0.000 1.898 244 A HA -0.184 4.137 4.320 0.001 0.000 0.216 244 A C 2.086 179.698 177.584 0.046 0.000 1.181 244 A CA 1.222 53.261 52.037 0.003 0.000 0.620 244 A CB -1.031 17.954 19.000 -0.026 0.000 0.819 244 A HN 0.423 nan 8.150 nan 0.000 0.442 245 F N -0.064 119.811 119.950 -0.126 0.000 2.134 245 F HA -0.130 4.397 4.527 0.001 0.000 0.299 245 F C 1.949 177.867 175.800 0.196 0.000 1.097 245 F CA 1.361 59.323 58.000 -0.063 0.000 1.264 245 F CB -0.414 38.448 39.000 -0.229 0.000 1.001 245 F HN 0.280 nan 8.300 nan 0.000 0.479 246 F N 0.349 120.301 119.950 0.003 0.000 2.146 246 F HA -0.171 4.357 4.527 0.001 0.000 0.298 246 F C 2.593 178.436 175.800 0.073 0.000 1.096 246 F CA 0.946 58.955 58.000 0.015 0.000 1.275 246 F CB -0.489 38.638 39.000 0.212 0.000 1.008 246 F HN -0.088 nan 8.300 nan 0.000 0.480 247 K N 0.854 121.431 120.400 0.295 0.000 2.063 247 K HA -0.190 4.131 4.320 0.001 0.000 0.208 247 K C 1.655 178.204 176.600 -0.086 0.000 1.048 247 K CA 1.939 58.206 56.287 -0.033 0.000 0.928 247 K CB -0.311 32.034 32.500 -0.258 0.000 0.713 247 K HN 0.242 nan 8.250 nan 0.000 0.442 248 T N -1.454 113.052 114.554 -0.081 0.000 3.194 248 T HA 0.119 4.470 4.350 0.001 0.000 0.251 248 T C 0.758 175.381 174.700 -0.130 0.000 1.132 248 T CA 0.086 62.125 62.100 -0.101 0.000 1.028 248 T CB -0.015 68.807 68.868 -0.076 0.000 0.976 248 T HN 0.158 nan 8.240 nan 0.000 0.535 249 N N 1.261 119.868 118.700 -0.155 0.000 2.116 249 N HA 0.109 4.850 4.740 0.001 0.000 0.230 249 N C -0.425 175.013 175.510 -0.121 0.000 1.326 249 N CA -0.208 52.733 53.050 -0.182 0.000 0.867 249 N CB 0.496 38.764 38.487 -0.364 0.000 1.174 249 N HN 0.221 nan 8.380 nan 0.000 0.506 250 N N 1.105 119.760 118.700 -0.074 0.000 2.727 250 N HA -0.182 4.558 4.740 0.001 0.000 0.249 250 N C -0.594 174.866 175.510 -0.083 0.000 1.048 250 N CA 0.709 53.725 53.050 -0.057 0.000 0.714 250 N CB -1.356 37.082 38.487 -0.081 0.000 0.959 250 N HN 0.447 nan 8.380 nan 0.000 0.544 251 I N 0.767 121.295 120.570 -0.070 0.000 2.325 251 I HA 0.088 4.258 4.170 0.001 0.000 0.291 251 I C 0.864 176.825 176.117 -0.259 0.000 1.019 251 I CA -0.137 61.011 61.300 -0.254 0.000 1.302 251 I CB 1.131 38.870 38.000 -0.436 0.000 1.401 251 I HN -0.050 nan 8.210 nan 0.000 0.485 252 S N 4.985 120.362 115.700 -0.538 0.000 2.603 252 S HA 0.408 4.879 4.470 0.001 0.000 0.268 252 S C -0.515 173.800 174.600 -0.475 0.000 1.317 252 S CA -0.373 57.458 58.200 -0.614 0.000 1.012 252 S CB 0.693 63.296 63.200 -0.996 0.000 0.926 252 S HN 0.749 nan 8.310 nan 0.000 0.539 253 H N -2.075 116.861 119.070 -0.223 0.000 3.037 253 H HA 0.766 5.322 4.556 0.001 0.000 0.355 253 H C -1.239 174.256 175.328 0.278 0.000 1.263 253 H CA -1.180 54.928 56.048 0.100 0.000 1.129 253 H CB 0.955 30.755 29.762 0.064 0.000 1.861 253 H HN 0.664 nan 8.280 nan 0.000 0.546 254 A N 2.144 125.257 122.820 0.489 0.000 2.353 254 A HA 0.337 4.657 4.320 0.001 0.000 0.299 254 A C -0.843 176.802 177.584 0.101 0.000 1.089 254 A CA -0.914 51.284 52.037 0.268 0.000 0.736 254 A CB 0.946 20.060 19.000 0.190 0.000 1.195 254 A HN 0.835 nan 8.150 nan 0.000 0.447 255 N N 3.032 121.655 118.700 -0.129 0.000 2.529 255 N HA 0.100 4.840 4.740 0.001 0.000 0.278 255 N C -0.902 174.382 175.510 -0.377 0.000 1.146 255 N CA -0.143 52.476 53.050 -0.717 0.000 0.980 255 N CB 0.797 38.849 38.487 -0.727 0.000 1.124 255 N HN 0.780 nan 8.380 nan 0.000 0.458 256 W N 3.666 124.584 121.300 -0.636 0.000 2.335 256 W HA 0.560 5.220 4.660 0.001 0.000 0.307 256 W C -1.438 174.906 176.519 -0.292 0.000 1.117 256 W CA -0.445 56.705 57.345 -0.326 0.000 1.228 256 W CB 1.025 30.372 29.460 -0.187 0.000 1.240 256 W HN 0.547 nan 8.180 nan 0.000 0.468 257 A N 6.094 128.629 122.820 -0.475 0.000 2.594 257 A HA 0.445 4.766 4.320 0.001 0.000 0.295 257 A C -1.965 175.191 177.584 -0.713 0.000 1.071 257 A CA -0.896 50.693 52.037 -0.746 0.000 0.685 257 A CB 1.728 19.871 19.000 -1.428 0.000 1.285 257 A HN 0.704 nan 8.150 nan 0.000 0.405 258 L N 2.450 123.248 121.223 -0.708 0.000 2.363 258 L HA 0.453 4.794 4.340 0.001 0.000 0.286 258 L C -0.253 175.988 176.870 -1.048 0.000 1.106 258 L CA 0.192 54.469 54.840 -0.939 0.000 0.859 258 L CB -0.493 41.167 42.059 -0.666 0.000 1.223 258 L HN 0.863 nan 8.230 nan 0.000 0.446 259 N N 1.760 119.727 118.700 -1.222 0.000 3.261 259 N HA 0.210 4.950 4.740 0.001 0.000 0.248 259 N C -1.277 173.860 175.510 -0.622 0.000 1.498 259 N CA -0.238 52.240 53.050 -0.952 0.000 0.884 259 N CB 1.258 39.323 38.487 -0.703 0.000 1.428 259 N HN 0.464 nan 8.380 nan 0.000 0.517 260 D N -0.669 119.641 120.400 -0.151 0.000 2.620 260 D HA 0.126 4.767 4.640 0.001 0.000 0.260 260 D C -0.254 175.996 176.300 -0.083 0.000 1.367 260 D CA -0.213 53.784 54.000 -0.004 0.000 0.805 260 D CB -0.058 40.898 40.800 0.259 0.000 1.096 260 D HN 0.491 nan 8.370 nan 0.000 0.488 261 K N 0.764 121.026 120.400 -0.231 0.000 2.380 261 K HA -0.001 4.320 4.320 0.001 0.000 0.267 261 K C 0.319 176.832 176.600 -0.146 0.000 0.990 261 K CA -0.438 55.712 56.287 -0.227 0.000 0.946 261 K CB 0.430 32.688 32.500 -0.402 0.000 0.937 261 K HN -0.198 nan 8.250 nan 0.000 0.491 262 N N 3.304 121.944 118.700 -0.100 0.000 2.892 262 N HA -0.035 4.705 4.740 0.001 0.000 0.300 262 N C -1.614 173.863 175.510 -0.055 0.000 1.211 262 N CA -0.006 53.004 53.050 -0.066 0.000 1.158 262 N CB -0.243 38.213 38.487 -0.052 0.000 1.455 262 N HN 0.609 nan 8.380 nan 0.000 0.524 263 E N -1.702 118.464 120.200 -0.058 0.000 2.372 263 E HA 0.404 4.755 4.350 0.001 0.000 0.279 263 E C 0.549 177.134 176.600 -0.024 0.000 0.946 263 E CA -1.207 55.179 56.400 -0.023 0.000 0.769 263 E CB 0.270 29.978 29.700 0.013 0.000 1.230 263 E HN 0.015 nan 8.360 nan 0.000 0.442 264 G N 1.676 110.477 108.800 0.001 0.000 2.450 264 G HA2 -0.288 3.673 3.960 0.001 0.000 0.220 264 G HA3 -0.288 3.673 3.960 0.001 0.000 0.220 264 G C 1.319 176.215 174.900 -0.006 0.000 1.130 264 G CA 0.988 46.089 45.100 0.001 0.000 0.760 264 G HN 0.646 nan 8.290 nan 0.000 0.557 265 A N 0.243 123.086 122.820 0.038 0.000 2.067 265 A HA 0.285 4.606 4.320 0.001 0.000 0.219 265 A C 1.733 179.238 177.584 -0.132 0.000 1.158 265 A CA 0.745 52.805 52.037 0.039 0.000 0.661 265 A CB -0.214 18.962 19.000 0.294 0.000 0.801 265 A HN 0.255 nan 8.150 nan 0.000 0.452 266 S N 0.049 115.639 115.700 -0.184 0.000 2.549 266 S HA 0.211 4.682 4.470 0.001 0.000 0.286 266 S C 1.193 175.564 174.600 -0.382 0.000 1.314 266 S CA -0.296 57.696 58.200 -0.346 0.000 1.062 266 S CB 0.713 63.734 63.200 -0.300 0.000 0.865 266 S HN 0.410 nan 8.310 nan 0.000 0.498 267 L N 2.040 122.876 121.223 -0.646 0.000 2.093 267 L HA 0.031 4.371 4.340 0.001 0.000 0.208 267 L C 0.123 176.707 176.870 -0.476 0.000 1.085 267 L CA 1.159 55.605 54.840 -0.656 0.000 0.755 267 L CB -0.121 41.249 42.059 -1.148 0.000 0.904 267 L HN 0.556 nan 8.230 nan 0.000 0.435 268 F N -0.807 118.953 119.950 -0.317 0.000 2.458 268 F HA 0.279 4.807 4.527 0.001 0.000 0.330 268 F C 0.988 176.693 175.800 -0.158 0.000 1.082 268 F CA -1.422 56.431 58.000 -0.245 0.000 0.995 268 F CB 1.091 39.907 39.000 -0.306 0.000 1.170 268 F HN -0.166 nan 8.300 nan 0.000 0.478 269 T N -0.425 114.191 114.554 0.105 0.000 2.860 269 T HA 0.220 4.571 4.350 0.001 0.000 0.299 269 T C -2.688 172.035 174.700 0.038 0.000 1.045 269 T CA -1.853 60.269 62.100 0.037 0.000 1.071 269 T CB 0.497 69.381 68.868 0.026 0.000 0.985 269 T HN 0.189 nan 8.240 nan 0.000 0.537 270 P HA 0.223 nan 4.420 nan 0.000 0.260 270 P C 1.113 178.419 177.300 0.010 0.000 1.185 270 P CA 1.256 64.359 63.100 0.005 0.000 0.763 270 P CB -0.094 31.597 31.700 -0.014 0.000 0.776 271 G N 2.324 111.138 108.800 0.023 0.000 2.184 271 G HA2 -0.176 3.784 3.960 0.001 0.000 0.264 271 G HA3 -0.176 3.784 3.960 0.001 0.000 0.264 271 G C 0.617 175.509 174.900 -0.013 0.000 0.975 271 G CA -0.096 45.005 45.100 0.002 0.000 0.642 271 G HN 0.857 nan 8.290 nan 0.000 0.536 272 G N -1.201 107.597 108.800 -0.003 0.000 2.537 272 G HA2 0.786 4.746 3.960 0.001 0.000 0.297 272 G HA3 0.786 4.746 3.960 0.001 0.000 0.297 272 G C 0.088 174.830 174.900 -0.264 0.000 1.310 272 G CA 0.822 45.878 45.100 -0.074 0.000 1.027 272 G HN 1.148 nan 8.290 nan 0.000 0.505 273 S N -2.538 112.871 115.700 -0.484 0.000 3.144 273 S HA 0.296 4.766 4.470 0.001 0.000 0.325 273 S C 0.446 174.387 174.600 -1.098 0.000 1.161 273 S CA -0.541 56.989 58.200 -1.116 0.000 0.920 273 S CB -0.194 62.700 63.200 -0.510 0.000 1.340 273 S HN 0.507 nan 8.310 nan 0.000 0.681 274 W N 1.874 122.763 121.300 -0.685 0.000 2.387 274 W HA 0.018 4.679 4.660 0.001 0.000 0.272 274 W C 1.603 178.116 176.519 -0.011 0.000 1.224 274 W CA 0.646 57.880 57.345 -0.185 0.000 1.210 274 W CB -0.284 29.106 29.460 -0.116 0.000 1.125 274 W HN 0.445 nan 8.180 nan 0.000 0.572 275 N N -0.930 117.829 118.700 0.099 0.000 2.353 275 N HA -0.012 4.729 4.740 0.001 0.000 0.185 275 N C 0.194 175.743 175.510 0.065 0.000 1.098 275 N CA 0.634 53.741 53.050 0.096 0.000 0.872 275 N CB 0.487 39.008 38.487 0.058 0.000 0.970 275 N HN -0.148 nan 8.380 nan 0.000 0.467 276 S N 0.835 116.553 115.700 0.030 0.000 2.112 276 S HA 0.407 4.877 4.470 0.001 0.000 0.151 276 S C -0.430 174.227 174.600 0.096 0.000 1.723 276 S CA -0.535 57.690 58.200 0.042 0.000 1.263 276 S CB -0.537 62.664 63.200 0.001 0.000 1.194 276 S HN 0.044 nan 8.310 nan 0.000 0.419 277 L N 2.890 124.198 121.223 0.142 0.000 2.418 277 L HA 0.444 4.784 4.340 0.001 0.000 0.265 277 L C 1.376 178.298 176.870 0.086 0.000 1.143 277 L CA -0.665 54.275 54.840 0.167 0.000 0.809 277 L CB 0.873 43.051 42.059 0.200 0.000 1.124 277 L HN 0.491 nan 8.230 nan 0.000 0.456 278 T N -2.424 112.158 114.554 0.047 0.000 2.810 278 T HA 0.052 4.402 4.350 0.001 0.000 0.277 278 T C 1.170 175.881 174.700 0.017 0.000 0.973 278 T CA -0.141 61.968 62.100 0.014 0.000 0.949 278 T CB 1.311 70.163 68.868 -0.027 0.000 1.075 278 T HN 0.567 nan 8.240 nan 0.000 0.537 279 S N -0.389 115.318 115.700 0.013 0.000 2.382 279 S HA -0.139 4.331 4.470 0.001 0.000 0.228 279 S C 2.239 176.849 174.600 0.016 0.000 1.027 279 S CA 1.783 59.995 58.200 0.020 0.000 0.991 279 S CB -0.981 62.232 63.200 0.022 0.000 0.823 279 S HN 0.768 nan 8.310 nan 0.000 0.469 280 S N 0.200 115.898 115.700 -0.004 0.000 2.355 280 S HA 0.004 4.474 4.470 0.001 0.000 0.222 280 S C 2.043 176.622 174.600 -0.035 0.000 1.031 280 S CA 1.678 59.864 58.200 -0.023 0.000 0.993 280 S CB -1.130 62.033 63.200 -0.061 0.000 0.859 280 S HN 0.692 nan 8.310 nan 0.000 0.453 281 G N 0.424 109.201 108.800 -0.039 0.000 2.442 281 G HA2 -0.148 3.813 3.960 0.001 0.000 0.219 281 G HA3 -0.148 3.813 3.960 0.001 0.000 0.219 281 G C 1.658 176.574 174.900 0.026 0.000 1.141 281 G CA 1.168 46.270 45.100 0.003 0.000 0.763 281 G HN 0.582 nan 8.290 nan 0.000 0.554 282 S N 0.446 116.164 115.700 0.030 0.000 2.368 282 S HA -0.090 4.381 4.470 0.001 0.000 0.225 282 S C 2.206 176.800 174.600 -0.010 0.000 1.030 282 S CA 1.648 59.860 58.200 0.020 0.000 0.999 282 S CB -0.153 63.070 63.200 0.037 0.000 0.844 282 S HN 0.404 nan 8.310 nan 0.000 0.459 283 K N 1.754 122.162 120.400 0.014 0.000 2.062 283 K HA 0.062 4.383 4.320 0.001 0.000 0.205 283 K C 1.786 178.414 176.600 0.047 0.000 1.051 283 K CA 1.132 57.447 56.287 0.047 0.000 0.941 283 K CB -0.807 31.745 32.500 0.088 0.000 0.719 283 K HN 0.158 nan 8.250 nan 0.000 0.440 284 V N 1.524 121.448 119.914 0.017 0.000 2.407 284 V HA -0.233 3.887 4.120 0.001 0.000 0.248 284 V C 2.446 178.428 176.094 -0.187 0.000 1.055 284 V CA 2.105 64.417 62.300 0.020 0.000 1.049 284 V CB -0.510 31.304 31.823 -0.015 0.000 0.662 284 V HN 0.448 nan 8.190 nan 0.000 0.455 285 K N 0.221 120.328 120.400 -0.490 0.000 2.032 285 K HA -0.239 4.081 4.320 0.001 0.000 0.209 285 K C 2.113 178.485 176.600 -0.381 0.000 1.048 285 K CA 2.021 57.707 56.287 -1.001 0.000 0.927 285 K CB -0.153 31.891 32.500 -0.760 0.000 0.712 285 K HN 0.572 nan 8.250 nan 0.000 0.441 286 E N 0.361 120.475 120.200 -0.145 0.000 2.106 286 E HA -0.164 4.187 4.350 0.001 0.000 0.192 286 E C 2.113 178.764 176.600 0.085 0.000 0.984 286 E CA 1.252 57.646 56.400 -0.010 0.000 0.806 286 E CB -0.078 29.637 29.700 0.025 0.000 0.750 286 E HN 0.382 nan 8.360 nan 0.000 0.458 287 I N 0.991 121.645 120.570 0.139 0.000 2.179 287 I HA -0.273 3.897 4.170 0.001 0.000 0.242 287 I C 2.374 178.716 176.117 0.376 0.000 1.088 287 I CA 1.108 62.590 61.300 0.303 0.000 1.357 287 I CB -0.205 38.016 38.000 0.369 0.000 1.051 287 I HN 0.097 nan 8.210 nan 0.000 0.409 288 I N 0.216 120.932 120.570 0.243 0.000 2.252 288 I HA -0.292 3.879 4.170 0.001 0.000 0.245 288 I C 2.552 178.821 176.117 0.254 0.000 1.102 288 I CA 1.403 62.855 61.300 0.253 0.000 1.385 288 I CB -0.430 37.706 38.000 0.227 0.000 1.064 288 I HN 0.296 nan 8.210 nan 0.000 0.414 289 Q N 0.442 120.333 119.800 0.151 0.000 2.170 289 Q HA -0.124 4.216 4.340 0.001 0.000 0.203 289 Q C 2.156 178.252 176.000 0.160 0.000 0.976 289 Q CA 1.484 57.371 55.803 0.141 0.000 0.858 289 Q CB -0.296 28.487 28.738 0.075 0.000 0.907 289 Q HN 0.620 nan 8.270 nan 0.000 0.433 290 G N -0.753 108.156 108.800 0.182 0.000 2.985 290 G HA2 -0.104 3.856 3.960 0.001 0.000 0.209 290 G HA3 -0.104 3.856 3.960 0.001 0.000 0.209 290 G C 0.079 175.083 174.900 0.175 0.000 1.165 290 G CA -0.578 44.613 45.100 0.150 0.000 0.776 290 G HN 0.168 nan 8.290 nan 0.000 0.541 291 W N 0.000 121.350 121.300 0.084 0.000 2.388 291 W HA 0.000 4.660 4.660 0.001 0.000 0.303 291 W CA 0.000 57.392 57.345 0.079 0.000 1.226 291 W CB 0.000 29.526 29.460 0.109 0.000 1.126 291 W HN 0.000 nan 8.180 nan 0.000 0.535