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 3mzl_1_G DATA FIRST_RESID 2 DATA SEQUENCE VVIANAHNEL IHDAVLDYYG KRLATCSSDK TIKIFEVEGE THKLIDTLTG DATA SEQUENCE HEGPVWRVDW AHPKFGTILA SCSYDGKVLI WKEENGRWSQ IAVHAVHSAS DATA SEQUENCE VNSVQWAPHE YGPLLLVASS DGKVSVVEFK ENGTTSPIII DAHAIGVNSA DATA SEQUENCE SWAPATXXXX XXXXXXXXSR KFVTGGADNL VKIWKYNSDA QTYVLESTLE DATA SEQUENCE GHSDWVRDVA WSPTVLLRSY LASVSQDRTC IIWTQDNEQG PWKKTLLKEE DATA SEQUENCE KFPDVLWRAS WSLSGNVLAL SGGDNKVTLW KENLEGKWEP A 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.081 176.094 -0.022 0.000 1.182 2 V CA 0.000 62.301 62.300 0.002 0.000 1.235 2 V CB 0.000 31.826 31.823 0.006 0.000 1.184 3 V N 3.818 123.717 119.914 -0.025 0.000 2.427 3 V HA 0.550 4.670 4.120 0.000 0.000 0.286 3 V C -0.040 175.980 176.094 -0.123 0.000 1.034 3 V CA -0.393 61.867 62.300 -0.067 0.000 0.893 3 V CB 2.045 33.839 31.823 -0.048 0.000 0.982 3 V HN 0.591 nan 8.190 nan 0.000 0.452 4 I N 4.600 125.011 120.570 -0.266 0.000 2.479 4 I HA 0.461 4.631 4.170 0.000 0.000 0.279 4 I C 0.794 176.683 176.117 -0.380 0.000 1.102 4 I CA 0.128 61.091 61.300 -0.562 0.000 1.196 4 I CB 0.929 38.401 38.000 -0.880 0.000 1.427 4 I HN 0.657 nan 8.210 nan 0.000 0.503 5 A N 4.113 126.806 122.820 -0.211 0.000 2.425 5 A HA 0.299 4.619 4.320 0.000 0.000 0.249 5 A C 0.891 178.408 177.584 -0.111 0.000 1.084 5 A CA -0.132 51.832 52.037 -0.122 0.000 0.781 5 A CB -0.035 18.933 19.000 -0.055 0.000 1.019 5 A HN 0.748 nan 8.150 nan 0.000 0.490 6 N N -0.031 118.621 118.700 -0.080 0.000 2.667 6 N HA -0.230 4.510 4.740 0.000 0.000 0.263 6 N C 0.914 176.391 175.510 -0.054 0.000 1.038 6 N CA 0.818 53.840 53.050 -0.046 0.000 0.749 6 N CB -0.866 37.609 38.487 -0.020 0.000 0.892 6 N HN 0.937 nan 8.380 nan 0.000 0.546 7 A N 0.108 122.872 122.820 -0.093 0.000 1.970 7 A HA -0.018 4.302 4.320 0.000 0.000 0.216 7 A C 0.789 178.297 177.584 -0.126 0.000 1.170 7 A CA 1.041 53.022 52.037 -0.093 0.000 0.645 7 A CB 0.213 19.058 19.000 -0.259 0.000 0.816 7 A HN 0.581 nan 8.150 nan 0.000 0.447 8 H N -2.447 116.623 119.070 0.001 0.000 2.855 8 H HA 0.312 4.868 4.556 0.000 0.000 0.363 8 H C -0.155 175.155 175.328 -0.031 0.000 1.185 8 H CA -0.773 55.269 56.048 -0.011 0.000 1.174 8 H CB 1.385 31.125 29.762 -0.038 0.000 1.857 8 H HN 0.192 nan 8.280 nan 0.000 0.565 9 N N 0.084 118.845 118.700 0.101 0.000 2.322 9 N HA 0.021 4.761 4.740 0.000 0.000 0.181 9 N C 0.008 175.525 175.510 0.011 0.000 1.088 9 N CA 0.392 53.463 53.050 0.035 0.000 0.885 9 N CB 1.218 39.716 38.487 0.018 0.000 1.013 9 N HN 0.541 nan 8.380 nan 0.000 0.472 10 E N 0.405 120.610 120.200 0.007 0.000 2.264 10 E HA 0.187 4.537 4.350 0.000 0.000 0.260 10 E C -0.422 176.105 176.600 -0.122 0.000 0.961 10 E CA -1.098 55.270 56.400 -0.053 0.000 0.834 10 E CB 2.021 31.685 29.700 -0.059 0.000 1.230 10 E HN -0.094 nan 8.360 nan 0.000 0.412 11 L N 1.789 122.903 121.223 -0.181 0.000 2.578 11 L HA 0.035 4.375 4.340 0.000 0.000 0.279 11 L C -0.348 176.214 176.870 -0.513 0.000 1.227 11 L CA 0.680 55.345 54.840 -0.293 0.000 0.900 11 L CB -0.090 41.799 42.059 -0.285 0.000 1.144 11 L HN 0.366 nan 8.230 nan 0.000 0.496 12 I N 6.383 126.713 120.570 -0.400 0.000 2.441 12 I HA 0.078 4.248 4.170 0.000 0.000 0.287 12 I C 0.791 176.664 176.117 -0.405 0.000 1.049 12 I CA -0.300 60.763 61.300 -0.395 0.000 1.381 12 I CB 0.578 38.461 38.000 -0.195 0.000 1.409 12 I HN 0.706 nan 8.210 nan 0.000 0.523 13 H N 2.858 121.870 119.070 -0.097 0.000 2.604 13 H HA 0.262 4.818 4.556 0.000 0.000 0.273 13 H C -0.371 174.956 175.328 -0.003 0.000 0.971 13 H CA 0.292 56.328 56.048 -0.020 0.000 1.249 13 H CB 0.715 30.532 29.762 0.090 0.000 1.449 13 H HN 0.539 nan 8.280 nan 0.000 0.512 14 D N -0.603 119.848 120.400 0.085 0.000 2.736 14 D HA 0.546 5.186 4.640 0.000 0.000 0.223 14 D C -1.379 174.959 176.300 0.063 0.000 1.231 14 D CA -0.512 53.536 54.000 0.079 0.000 0.818 14 D CB 2.184 43.047 40.800 0.104 0.000 1.587 14 D HN 0.170 nan 8.370 nan 0.000 0.463 15 A N 1.759 124.631 122.820 0.086 0.000 2.442 15 A HA 0.628 4.948 4.320 0.000 0.000 0.284 15 A C -1.658 176.019 177.584 0.155 0.000 1.058 15 A CA -0.517 51.587 52.037 0.111 0.000 0.738 15 A CB 1.157 20.197 19.000 0.067 0.000 1.242 15 A HN 0.304 nan 8.150 nan 0.000 0.421 16 V N 3.930 123.985 119.914 0.235 0.000 2.525 16 V HA 0.392 4.512 4.120 0.000 0.000 0.299 16 V C -0.022 176.319 176.094 0.411 0.000 1.034 16 V CA -0.428 62.059 62.300 0.311 0.000 0.863 16 V CB 1.635 33.677 31.823 0.365 0.000 0.999 16 V HN 0.874 nan 8.190 nan 0.000 0.423 17 L N 4.314 125.691 121.223 0.257 0.000 2.453 17 L HA 0.390 4.731 4.340 0.000 0.000 0.261 17 L C 0.643 177.493 176.870 -0.033 0.000 1.179 17 L CA -0.286 54.632 54.840 0.130 0.000 0.813 17 L CB 0.934 43.032 42.059 0.066 0.000 1.110 17 L HN 0.826 nan 8.230 nan 0.000 0.466 18 D N 0.287 120.430 120.400 -0.429 0.000 2.447 18 D HA -0.120 4.520 4.640 0.000 0.000 0.265 18 D C 0.800 176.969 176.300 -0.219 0.000 1.250 18 D CA -0.277 53.275 54.000 -0.748 0.000 1.046 18 D CB 0.305 40.323 40.800 -1.304 0.000 1.095 18 D HN 0.521 nan 8.370 nan 0.000 0.555 19 Y N -0.612 119.497 120.300 -0.318 0.000 2.556 19 Y HA -0.209 4.341 4.550 0.000 0.000 0.290 19 Y C 0.757 176.355 175.900 -0.503 0.000 1.149 19 Y CA 1.385 59.254 58.100 -0.385 0.000 1.329 19 Y CB -0.225 37.897 38.460 -0.562 0.000 0.975 19 Y HN 0.338 nan 8.280 nan 0.000 0.561 20 Y N -1.592 118.586 120.300 -0.204 0.000 2.430 20 Y HA 0.340 4.890 4.550 0.000 0.000 0.248 20 Y C 1.823 177.627 175.900 -0.160 0.000 1.108 20 Y CA 0.089 58.060 58.100 -0.215 0.000 1.264 20 Y CB 0.399 38.777 38.460 -0.136 0.000 1.172 20 Y HN -0.019 nan 8.280 nan 0.000 0.520 21 G N 1.063 109.852 108.800 -0.019 0.000 2.198 21 G HA2 -0.321 3.639 3.960 0.000 0.000 0.257 21 G HA3 -0.321 3.639 3.960 0.000 0.000 0.257 21 G C 0.852 175.756 174.900 0.007 0.000 1.042 21 G CA 0.940 46.032 45.100 -0.013 0.000 0.791 21 G HN 0.427 nan 8.290 nan 0.000 0.502 22 K N -1.083 119.317 120.400 0.000 0.000 2.353 22 K HA 0.216 4.537 4.320 0.000 0.000 0.206 22 K C 1.303 177.911 176.600 0.013 0.000 1.191 22 K CA -0.374 55.917 56.287 0.006 0.000 0.897 22 K CB 0.512 33.004 32.500 -0.013 0.000 1.283 22 K HN 0.220 nan 8.250 nan 0.000 0.477 23 R N 1.729 122.197 120.500 -0.052 0.000 2.297 23 R HA 0.243 4.583 4.340 0.000 0.000 0.308 23 R C -1.390 174.951 176.300 0.068 0.000 1.029 23 R CA -0.358 55.743 56.100 0.002 0.000 0.929 23 R CB 0.815 31.063 30.300 -0.087 0.000 1.046 23 R HN 0.032 nan 8.270 nan 0.000 0.461 24 L N 3.475 124.891 121.223 0.321 0.000 2.333 24 L HA 0.623 4.963 4.340 0.000 0.000 0.280 24 L C -1.343 175.859 176.870 0.554 0.000 1.004 24 L CA -0.169 54.932 54.840 0.435 0.000 0.820 24 L CB 1.934 44.175 42.059 0.302 0.000 1.247 24 L HN 0.710 nan 8.230 nan 0.000 0.416 25 A N 3.030 126.195 122.820 0.574 0.000 2.273 25 A HA 0.737 5.057 4.320 0.000 0.000 0.315 25 A C -0.219 177.469 177.584 0.174 0.000 1.256 25 A CA -0.010 52.168 52.037 0.235 0.000 0.851 25 A CB 0.570 19.507 19.000 -0.105 0.000 1.172 25 A HN 0.796 nan 8.150 nan 0.000 0.508 26 T N -0.744 113.923 114.554 0.187 0.000 2.885 26 T HA 0.688 5.038 4.350 0.000 0.000 0.285 26 T C -0.071 174.697 174.700 0.113 0.000 1.019 26 T CA -0.407 61.817 62.100 0.206 0.000 1.010 26 T CB 0.760 69.853 68.868 0.376 0.000 1.022 26 T HN 1.543 nan 8.240 nan 0.000 0.466 27 C N 0.976 120.231 119.300 -0.075 0.000 2.971 27 C HA 1.033 5.493 4.460 0.000 0.000 0.310 27 C C -0.095 174.660 174.990 -0.392 0.000 1.285 27 C CA -0.303 58.587 59.018 -0.213 0.000 1.593 27 C CB 1.029 28.706 27.740 -0.105 0.000 2.076 27 C HN 1.495 nan 8.230 nan 0.000 0.472 28 S N -0.156 115.326 115.700 -0.362 0.000 2.661 28 S HA 0.483 4.953 4.470 0.000 0.000 0.268 28 S C 0.171 174.700 174.600 -0.118 0.000 1.162 28 S CA 0.146 58.148 58.200 -0.330 0.000 0.817 28 S CB 0.764 63.605 63.200 -0.599 0.000 1.141 28 S HN 1.013 nan 8.310 nan 0.000 0.477 29 S N 1.100 116.749 115.700 -0.085 0.000 2.469 29 S HA -0.066 4.404 4.470 0.000 0.000 0.238 29 S C 1.170 175.719 174.600 -0.086 0.000 0.998 29 S CA 1.404 59.584 58.200 -0.033 0.000 0.957 29 S CB -0.772 62.450 63.200 0.037 0.000 0.764 29 S HN 0.869 nan 8.310 nan 0.000 0.514 30 D N 1.058 121.410 120.400 -0.080 0.000 2.338 30 D HA -0.049 4.591 4.640 0.000 0.000 0.239 30 D C 0.402 176.683 176.300 -0.031 0.000 1.095 30 D CA 0.211 54.190 54.000 -0.035 0.000 0.888 30 D CB -0.538 40.272 40.800 0.017 0.000 0.899 30 D HN 0.302 nan 8.370 nan 0.000 0.525 31 K N -1.720 118.639 120.400 -0.068 0.000 3.500 31 K HA -0.160 4.160 4.320 0.000 0.000 0.313 31 K C -0.035 176.568 176.600 0.006 0.000 1.338 31 K CA 1.354 57.615 56.287 -0.043 0.000 0.963 31 K CB -2.540 29.954 32.500 -0.010 0.000 1.267 31 K HN 0.570 nan 8.250 nan 0.000 0.448 32 T N -1.763 112.782 114.554 -0.014 0.000 2.930 32 T HA 0.766 5.116 4.350 0.000 0.000 0.290 32 T C -0.105 174.566 174.700 -0.048 0.000 1.052 32 T CA -1.174 60.914 62.100 -0.019 0.000 1.017 32 T CB 2.067 70.930 68.868 -0.008 0.000 1.137 32 T HN 0.060 nan 8.240 nan 0.000 0.511 33 I N 1.289 121.748 120.570 -0.185 0.000 2.441 33 I HA 0.514 4.684 4.170 0.000 0.000 0.295 33 I C 0.084 176.020 176.117 -0.302 0.000 0.994 33 I CA -0.877 60.266 61.300 -0.261 0.000 1.144 33 I CB 1.605 39.273 38.000 -0.552 0.000 1.314 33 I HN 0.712 nan 8.210 nan 0.000 0.445 34 K N 5.351 125.641 120.400 -0.183 0.000 2.259 34 K HA 0.700 5.020 4.320 0.000 0.000 0.249 34 K C -1.073 175.249 176.600 -0.464 0.000 0.942 34 K CA -0.804 55.254 56.287 -0.383 0.000 0.816 34 K CB 2.775 35.041 32.500 -0.391 0.000 1.155 34 K HN 0.341 nan 8.250 nan 0.000 0.428 35 I N 2.623 122.761 120.570 -0.720 0.000 2.474 35 I HA 0.436 4.606 4.170 0.000 0.000 0.294 35 I C -0.795 174.949 176.117 -0.621 0.000 1.005 35 I CA -0.624 60.381 61.300 -0.491 0.000 1.113 35 I CB 0.889 38.582 38.000 -0.512 0.000 1.289 35 I HN 0.501 nan 8.210 nan 0.000 0.436 36 F N 3.134 123.133 119.950 0.081 0.000 2.547 36 F HA 0.402 4.929 4.527 0.000 0.000 0.316 36 F C 0.581 176.456 175.800 0.126 0.000 1.121 36 F CA -0.739 57.319 58.000 0.097 0.000 0.911 36 F CB 1.853 40.898 39.000 0.075 0.000 1.179 36 F HN 0.332 nan 8.300 nan 0.000 0.443 37 E N 2.250 122.616 120.200 0.276 0.000 2.266 37 E HA 0.608 4.958 4.350 0.000 0.000 0.277 37 E C -1.073 175.637 176.600 0.183 0.000 1.018 37 E CA -0.521 55.991 56.400 0.187 0.000 0.840 37 E CB 2.562 32.338 29.700 0.127 0.000 1.082 37 E HN 0.311 nan 8.360 nan 0.000 0.395 38 V N 2.971 122.959 119.914 0.123 0.000 2.686 38 V HA 0.163 4.283 4.120 0.000 0.000 0.306 38 V C 0.364 176.491 176.094 0.056 0.000 1.065 38 V CA -0.611 61.748 62.300 0.100 0.000 0.894 38 V CB 1.952 33.830 31.823 0.091 0.000 1.004 38 V HN 0.651 nan 8.190 nan 0.000 0.424 39 E N 2.442 122.668 120.200 0.045 0.000 2.406 39 E HA 0.308 4.658 4.350 0.000 0.000 0.200 39 E C 1.307 177.920 176.600 0.021 0.000 1.034 39 E CA 0.942 57.356 56.400 0.024 0.000 1.057 39 E CB 0.510 30.219 29.700 0.015 0.000 1.751 39 E HN 0.748 nan 8.360 nan 0.000 0.525 40 G N 0.831 109.642 108.800 0.019 0.000 2.756 40 G HA2 -0.006 3.954 3.960 0.000 0.000 0.203 40 G HA3 -0.006 3.954 3.960 0.000 0.000 0.203 40 G C 0.560 175.474 174.900 0.023 0.000 2.015 40 G CA -0.054 45.056 45.100 0.016 0.000 0.835 40 G HN 0.087 nan 8.290 nan 0.000 0.648 41 E N 0.726 120.939 120.200 0.022 0.000 2.496 41 E HA 0.199 4.549 4.350 0.000 0.000 0.202 41 E C -0.426 176.203 176.600 0.048 0.000 1.021 41 E CA -0.134 56.285 56.400 0.031 0.000 1.015 41 E CB 0.547 30.259 29.700 0.020 0.000 1.102 41 E HN 0.377 nan 8.360 nan 0.000 0.452 42 T N -0.865 113.717 114.554 0.048 0.000 2.863 42 T HA 0.378 4.728 4.350 0.000 0.000 0.285 42 T C -0.332 174.421 174.700 0.089 0.000 1.009 42 T CA -1.037 61.080 62.100 0.029 0.000 0.989 42 T CB 1.750 70.609 68.868 -0.015 0.000 1.004 42 T HN 0.157 nan 8.240 nan 0.000 0.455 43 H N 0.515 119.603 119.070 0.031 0.000 2.771 43 H HA 0.727 5.283 4.556 0.000 0.000 0.367 43 H C -1.349 174.052 175.328 0.121 0.000 1.172 43 H CA -1.139 54.956 56.048 0.078 0.000 1.186 43 H CB 2.256 32.038 29.762 0.033 0.000 1.790 43 H HN 0.759 nan 8.280 nan 0.000 0.556 44 K N 2.317 122.884 120.400 0.279 0.000 2.615 44 K HA 0.207 4.527 4.320 0.000 0.000 0.249 44 K C -1.435 175.301 176.600 0.226 0.000 0.977 44 K CA -0.839 55.553 56.287 0.175 0.000 0.833 44 K CB 2.244 34.792 32.500 0.080 0.000 1.208 44 K HN 0.461 nan 8.250 nan 0.000 0.443 45 L N 6.372 127.696 121.223 0.169 0.000 2.477 45 L HA 0.097 4.437 4.340 0.000 0.000 0.272 45 L C 0.517 177.300 176.870 -0.144 0.000 1.157 45 L CA 0.350 55.106 54.840 -0.141 0.000 0.889 45 L CB 0.381 42.381 42.059 -0.099 0.000 1.158 45 L HN 0.730 nan 8.230 nan 0.000 0.473 46 I N 2.802 123.238 120.570 -0.224 0.000 3.081 46 I HA 0.268 4.439 4.170 0.000 0.000 0.274 46 I C 0.541 176.604 176.117 -0.090 0.000 1.178 46 I CA 0.623 61.882 61.300 -0.068 0.000 1.460 46 I CB -0.721 37.320 38.000 0.068 0.000 1.137 46 I HN 0.641 nan 8.210 nan 0.000 0.443 47 D N -0.559 119.676 120.400 -0.276 0.000 2.755 47 D HA 0.205 4.845 4.640 0.000 0.000 0.277 47 D C -1.296 174.773 176.300 -0.386 0.000 1.261 47 D CA -0.022 53.817 54.000 -0.268 0.000 0.759 47 D CB 2.253 42.902 40.800 -0.252 0.000 1.279 47 D HN -0.219 nan 8.370 nan 0.000 0.420 48 T N 1.636 116.018 114.554 -0.288 0.000 2.864 48 T HA 0.440 4.790 4.350 0.000 0.000 0.299 48 T C -0.046 174.494 174.700 -0.267 0.000 1.011 48 T CA -0.495 61.431 62.100 -0.291 0.000 0.975 48 T CB 0.500 69.249 68.868 -0.198 0.000 0.962 48 T HN 0.130 nan 8.240 nan 0.000 0.448 49 L N 3.808 124.781 121.223 -0.416 0.000 2.319 49 L HA 0.468 4.808 4.340 0.000 0.000 0.280 49 L C 0.537 177.225 176.870 -0.303 0.000 1.099 49 L CA -0.465 54.075 54.840 -0.501 0.000 0.828 49 L CB 0.301 41.638 42.059 -1.203 0.000 1.150 49 L HN 0.562 nan 8.230 nan 0.000 0.442 50 T N 0.888 115.420 114.554 -0.036 0.000 2.885 50 T HA 0.712 5.062 4.350 0.000 0.000 0.285 50 T C 0.779 175.633 174.700 0.257 0.000 1.019 50 T CA 0.069 62.216 62.100 0.080 0.000 1.010 50 T CB 2.126 71.025 68.868 0.052 0.000 1.022 50 T HN 0.887 nan 8.240 nan 0.000 0.466 51 G N 0.435 109.343 108.800 0.178 0.000 3.617 51 G HA2 -0.067 3.893 3.960 0.000 0.000 0.217 51 G HA3 -0.067 3.893 3.960 0.000 0.000 0.217 51 G C -0.188 174.719 174.900 0.011 0.000 0.967 51 G CA -0.550 44.608 45.100 0.098 0.000 0.878 51 G HN 0.704 nan 8.290 nan 0.000 0.439 52 H N 1.706 120.865 119.070 0.148 0.000 2.803 52 H HA 0.308 4.864 4.556 0.000 0.000 0.330 52 H C 0.671 176.011 175.328 0.019 0.000 1.057 52 H CA 0.517 56.605 56.048 0.067 0.000 1.458 52 H CB 1.160 30.945 29.762 0.039 0.000 1.470 52 H HN 0.475 nan 8.280 nan 0.000 0.560 53 E N 1.879 122.170 120.200 0.153 0.000 2.445 53 E HA 0.217 4.567 4.350 0.000 0.000 0.189 53 E C 0.814 177.446 176.600 0.054 0.000 1.069 53 E CA -0.197 56.251 56.400 0.080 0.000 0.871 53 E CB 0.727 30.467 29.700 0.067 0.000 0.991 53 E HN 0.706 nan 8.360 nan 0.000 0.481 54 G N 1.314 110.129 108.800 0.025 0.000 2.550 54 G HA2 0.289 4.249 3.960 0.000 0.000 0.293 54 G HA3 0.289 4.249 3.960 0.000 0.000 0.293 54 G C -3.140 171.625 174.900 -0.226 0.000 1.402 54 G CA -1.267 43.795 45.100 -0.062 0.000 0.784 54 G HN -0.245 nan 8.290 nan 0.000 0.482 55 P HA 0.285 nan 4.420 nan 0.000 0.265 55 P C -0.065 176.667 177.300 -0.946 0.000 1.193 55 P CA -0.213 62.507 63.100 -0.634 0.000 0.765 55 P CB 0.982 32.158 31.700 -0.874 0.000 0.823 56 V N 4.356 123.889 119.914 -0.635 0.000 2.432 56 V HA 0.108 4.228 4.120 0.000 0.000 0.271 56 V C 0.839 176.671 176.094 -0.438 0.000 1.046 56 V CA 0.040 61.988 62.300 -0.586 0.000 0.945 56 V CB 0.351 31.985 31.823 -0.315 0.000 0.992 56 V HN 0.723 nan 8.190 nan 0.000 0.471 57 W N 3.337 124.531 121.300 -0.177 0.000 2.488 57 W HA 0.205 4.865 4.660 0.000 0.000 0.304 57 W C 1.244 177.722 176.519 -0.069 0.000 1.175 57 W CA -0.171 57.073 57.345 -0.168 0.000 1.365 57 W CB 0.218 29.579 29.460 -0.165 0.000 1.131 57 W HN 0.399 nan 8.180 nan 0.000 0.520 58 R N -0.351 120.247 120.500 0.162 0.000 2.774 58 R HA 0.505 4.845 4.340 0.000 0.000 0.272 58 R C -1.050 175.290 176.300 0.066 0.000 1.000 58 R CA -0.747 55.421 56.100 0.112 0.000 0.906 58 R CB 2.570 32.936 30.300 0.110 0.000 1.227 58 R HN -0.225 nan 8.270 nan 0.000 0.468 59 V N -1.910 118.044 119.914 0.067 0.000 3.040 59 V HA 0.741 4.861 4.120 0.000 0.000 0.312 59 V C -1.274 174.872 176.094 0.086 0.000 1.115 59 V CA -0.782 61.542 62.300 0.040 0.000 0.998 59 V CB 2.366 34.166 31.823 -0.039 0.000 1.042 59 V HN 0.773 nan 8.190 nan 0.000 0.433 60 D N 0.699 121.156 120.400 0.094 0.000 2.977 60 D HA 0.466 5.107 4.640 0.000 0.000 0.220 60 D C -1.621 174.915 176.300 0.393 0.000 1.267 60 D CA -0.125 54.028 54.000 0.254 0.000 0.884 60 D CB 1.649 42.603 40.800 0.257 0.000 1.667 60 D HN 0.669 nan 8.370 nan 0.000 0.536 61 W N 2.582 124.146 121.300 0.440 0.000 2.261 61 W HA 0.637 5.297 4.660 0.000 0.000 0.323 61 W C 0.660 177.353 176.519 0.289 0.000 1.243 61 W CA -0.528 57.042 57.345 0.376 0.000 1.210 61 W CB 1.168 30.793 29.460 0.274 0.000 1.149 61 W HN 0.423 nan 8.180 nan 0.000 0.562 62 A N 2.650 125.568 122.820 0.163 0.000 2.264 62 A HA 0.245 4.565 4.320 0.000 0.000 0.304 62 A C -0.391 177.185 177.584 -0.013 0.000 1.100 62 A CA -0.579 51.178 52.037 -0.467 0.000 0.839 62 A CB 0.242 18.554 19.000 -1.147 0.000 1.121 62 A HN 0.687 nan 8.150 nan 0.000 0.496 63 H N 1.016 120.057 119.070 -0.048 0.000 2.886 63 H HA 0.101 4.658 4.556 0.000 0.000 0.329 63 H C -1.863 173.344 175.328 -0.202 0.000 1.044 63 H CA -1.138 54.808 56.048 -0.170 0.000 1.456 63 H CB 1.053 30.745 29.762 -0.117 0.000 1.464 63 H HN 0.211 nan 8.280 nan 0.000 0.573 64 P HA -0.119 nan 4.420 nan 0.000 0.234 64 P C 0.976 178.178 177.300 -0.163 0.000 1.162 64 P CA 1.284 64.231 63.100 -0.256 0.000 0.759 64 P CB 0.009 31.537 31.700 -0.286 0.000 0.813 65 K N -1.349 118.975 120.400 -0.127 0.000 2.418 65 K HA 0.035 4.355 4.320 0.000 0.000 0.195 65 K C 0.941 177.283 176.600 -0.430 0.000 1.035 65 K CA 0.826 56.917 56.287 -0.326 0.000 1.003 65 K CB -0.524 31.652 32.500 -0.540 0.000 0.793 65 K HN 0.137 nan 8.250 nan 0.000 0.494 66 F N 1.315 121.225 119.950 -0.067 0.000 2.749 66 F HA 0.300 4.827 4.527 0.000 0.000 0.300 66 F C 1.241 176.981 175.800 -0.099 0.000 1.103 66 F CA 0.224 58.160 58.000 -0.107 0.000 1.342 66 F CB 0.970 39.856 39.000 -0.189 0.000 1.098 66 F HN 0.323 nan 8.300 nan 0.000 0.586 67 G N 0.133 108.961 108.800 0.046 0.000 2.447 67 G HA2 -0.147 3.813 3.960 0.000 0.000 0.220 67 G HA3 -0.147 3.813 3.960 0.000 0.000 0.220 67 G C -0.590 174.332 174.900 0.036 0.000 1.261 67 G CA -0.750 44.360 45.100 0.016 0.000 1.000 67 G HN -0.093 nan 8.290 nan 0.000 0.515 68 T N 1.230 115.798 114.554 0.024 0.000 3.145 68 T HA 0.588 4.938 4.350 0.000 0.000 0.348 68 T C 0.091 174.845 174.700 0.089 0.000 1.299 68 T CA 0.227 62.386 62.100 0.099 0.000 1.037 68 T CB -0.015 68.878 68.868 0.043 0.000 1.122 68 T HN 0.553 nan 8.240 nan 0.000 0.600 69 I N 2.904 123.554 120.570 0.134 0.000 2.562 69 I HA 0.625 4.795 4.170 0.000 0.000 0.301 69 I C -0.615 175.651 176.117 0.249 0.000 1.003 69 I CA -0.962 60.411 61.300 0.122 0.000 1.127 69 I CB 2.006 39.970 38.000 -0.060 0.000 1.304 69 I HN 0.344 nan 8.210 nan 0.000 0.446 70 L N 5.155 126.576 121.223 0.330 0.000 2.408 70 L HA 0.906 5.246 4.340 0.000 0.000 0.268 70 L C -0.897 176.252 176.870 0.465 0.000 0.986 70 L CA -0.234 54.769 54.840 0.273 0.000 0.820 70 L CB 1.792 43.788 42.059 -0.105 0.000 1.303 70 L HN 0.691 nan 8.230 nan 0.000 0.411 71 A N 2.755 125.830 122.820 0.424 0.000 2.324 71 A HA 0.884 5.204 4.320 0.000 0.000 0.330 71 A C -0.606 177.100 177.584 0.203 0.000 1.165 71 A CA 0.065 52.243 52.037 0.236 0.000 0.813 71 A CB 1.232 20.154 19.000 -0.131 0.000 1.197 71 A HN 0.870 nan 8.150 nan 0.000 0.484 72 S N -0.103 115.778 115.700 0.302 0.000 2.627 72 S HA 0.806 5.276 4.470 0.000 0.000 0.283 72 S C -0.438 174.316 174.600 0.257 0.000 1.127 72 S CA -0.188 58.181 58.200 0.281 0.000 0.863 72 S CB 1.061 64.504 63.200 0.406 0.000 1.121 72 S HN 2.066 nan 8.310 nan 0.000 0.479 73 C N 0.045 119.388 119.300 0.072 0.000 2.985 73 C HA 0.957 5.417 4.460 0.000 0.000 0.314 73 C C -0.288 174.549 174.990 -0.255 0.000 1.215 73 C CA -0.470 58.546 59.018 -0.004 0.000 1.414 73 C CB 0.783 28.561 27.740 0.064 0.000 1.842 73 C HN 1.147 nan 8.230 nan 0.000 0.477 74 S N -0.170 115.359 115.700 -0.285 0.000 2.661 74 S HA 0.533 5.003 4.470 0.000 0.000 0.285 74 S C 0.115 174.624 174.600 -0.152 0.000 1.138 74 S CA -0.375 57.532 58.200 -0.489 0.000 0.855 74 S CB 1.190 63.983 63.200 -0.678 0.000 1.136 74 S HN 1.169 nan 8.310 nan 0.000 0.484 75 Y N 2.286 122.355 120.300 -0.385 0.000 2.193 75 Y HA -0.228 4.322 4.550 0.000 0.000 0.285 75 Y C 1.974 177.895 175.900 0.035 0.000 1.166 75 Y CA 3.114 61.274 58.100 0.099 0.000 1.181 75 Y CB -0.382 38.103 38.460 0.043 0.000 0.976 75 Y HN 0.882 nan 8.280 nan 0.000 0.520 76 D N -1.099 119.331 120.400 0.050 0.000 2.190 76 D HA -0.136 4.504 4.640 0.000 0.000 0.200 76 D C 1.839 178.120 176.300 -0.031 0.000 0.992 76 D CA 1.606 55.622 54.000 0.027 0.000 0.854 76 D CB -0.978 39.870 40.800 0.080 0.000 0.936 76 D HN 0.504 nan 8.370 nan 0.000 0.462 77 G N -0.530 108.259 108.800 -0.017 0.000 2.138 77 G HA2 -0.219 3.741 3.960 0.000 0.000 0.193 77 G HA3 -0.219 3.741 3.960 0.000 0.000 0.193 77 G C -0.081 174.850 174.900 0.051 0.000 0.998 77 G CA 0.024 45.124 45.100 -0.001 0.000 0.668 77 G HN 0.512 nan 8.290 nan 0.000 0.516 78 K N -0.169 120.286 120.400 0.091 0.000 2.203 78 K HA 0.696 5.016 4.320 0.000 0.000 0.251 78 K C -0.561 176.173 176.600 0.223 0.000 0.944 78 K CA -0.905 55.458 56.287 0.126 0.000 0.829 78 K CB 2.992 35.563 32.500 0.118 0.000 1.125 78 K HN 0.029 nan 8.250 nan 0.000 0.430 79 V N 4.305 124.339 119.914 0.200 0.000 2.304 79 V HA 0.275 4.395 4.120 0.000 0.000 0.278 79 V C -0.485 175.688 176.094 0.133 0.000 1.018 79 V CA -0.773 61.663 62.300 0.227 0.000 0.814 79 V CB 0.634 32.608 31.823 0.253 0.000 1.021 79 V HN 0.560 nan 8.190 nan 0.000 0.440 80 L N 5.522 126.797 121.223 0.087 0.000 2.289 80 L HA 0.576 4.916 4.340 0.000 0.000 0.285 80 L C -0.432 176.199 176.870 -0.397 0.000 1.049 80 L CA -0.521 54.142 54.840 -0.294 0.000 0.804 80 L CB 1.510 43.183 42.059 -0.644 0.000 1.195 80 L HN 0.384 nan 8.230 nan 0.000 0.428 81 I N 1.642 121.894 120.570 -0.530 0.000 2.488 81 I HA 0.391 4.561 4.170 0.000 0.000 0.299 81 I C -0.624 175.132 176.117 -0.602 0.000 0.984 81 I CA 0.113 61.175 61.300 -0.396 0.000 1.250 81 I CB 1.242 39.002 38.000 -0.400 0.000 1.389 81 I HN 0.373 nan 8.210 nan 0.000 0.488 82 W N 4.453 125.789 121.300 0.060 0.000 2.962 82 W HA 0.736 5.396 4.660 0.000 0.000 0.341 82 W C -0.588 176.018 176.519 0.145 0.000 1.155 82 W CA -0.855 56.576 57.345 0.144 0.000 1.165 82 W CB 1.247 30.852 29.460 0.241 0.000 1.435 82 W HN 0.172 nan 8.180 nan 0.000 0.546 83 K N 1.102 121.706 120.400 0.340 0.000 2.525 83 K HA 0.199 4.519 4.320 0.000 0.000 0.254 83 K C -1.245 175.130 176.600 -0.374 0.000 0.934 83 K CA -0.609 55.672 56.287 -0.010 0.000 0.802 83 K CB 2.028 34.510 32.500 -0.030 0.000 1.295 83 K HN 0.586 nan 8.250 nan 0.000 0.433 84 E N 3.745 123.404 120.200 -0.902 0.000 1.998 84 E HA 0.072 4.422 4.350 0.000 0.000 0.257 84 E C -1.262 175.062 176.600 -0.461 0.000 1.038 84 E CA -0.096 55.660 56.400 -1.074 0.000 0.869 84 E CB 0.811 29.568 29.700 -1.571 0.000 1.135 84 E HN 0.452 nan 8.360 nan 0.000 0.430 85 E N 3.186 123.217 120.200 -0.282 0.000 2.171 85 E HA 0.190 4.540 4.350 0.000 0.000 0.271 85 E C -0.426 176.104 176.600 -0.117 0.000 0.916 85 E CA -0.470 55.836 56.400 -0.157 0.000 0.774 85 E CB 0.665 30.305 29.700 -0.100 0.000 1.128 85 E HN 0.489 nan 8.360 nan 0.000 0.403 86 N N 2.831 121.477 118.700 -0.090 0.000 2.776 86 N HA -0.226 4.514 4.740 0.000 0.000 0.250 86 N C 0.503 175.980 175.510 -0.054 0.000 1.112 86 N CA 0.966 53.981 53.050 -0.059 0.000 0.733 86 N CB -1.334 37.129 38.487 -0.040 0.000 1.097 86 N HN 0.917 nan 8.380 nan 0.000 0.558 87 G N -0.769 107.983 108.800 -0.080 0.000 2.143 87 G HA2 -0.346 3.614 3.960 0.000 0.000 0.249 87 G HA3 -0.346 3.614 3.960 0.000 0.000 0.249 87 G C 0.040 174.923 174.900 -0.029 0.000 0.981 87 G CA 0.784 45.853 45.100 -0.052 0.000 0.665 87 G HN 0.530 nan 8.290 nan 0.000 0.528 88 R N -1.499 118.962 120.500 -0.064 0.000 2.628 88 R HA 0.586 4.926 4.340 0.000 0.000 0.288 88 R C -0.906 175.374 176.300 -0.034 0.000 0.980 88 R CA -0.640 55.465 56.100 0.009 0.000 0.891 88 R CB 0.950 31.271 30.300 0.035 0.000 1.188 88 R HN 0.209 nan 8.270 nan 0.000 0.450 89 W N 2.073 123.403 121.300 0.049 0.000 2.316 89 W HA 0.488 5.149 4.660 0.000 0.000 0.311 89 W C 0.226 176.815 176.519 0.117 0.000 1.217 89 W CA 0.192 57.587 57.345 0.082 0.000 1.199 89 W CB 1.540 31.027 29.460 0.045 0.000 1.202 89 W HN 0.567 nan 8.180 nan 0.000 0.528 90 S N 2.355 118.280 115.700 0.375 0.000 2.556 90 S HA 0.324 4.794 4.470 0.000 0.000 0.271 90 S C -1.052 173.719 174.600 0.285 0.000 1.135 90 S CA -1.176 57.201 58.200 0.295 0.000 0.858 90 S CB 1.730 65.012 63.200 0.136 0.000 1.114 90 S HN 0.531 nan 8.310 nan 0.000 0.468 91 Q N 1.553 121.424 119.800 0.118 0.000 2.296 91 Q HA 0.355 4.695 4.340 0.000 0.000 0.263 91 Q C 0.586 176.469 176.000 -0.196 0.000 1.026 91 Q CA -0.239 55.390 55.803 -0.291 0.000 0.912 91 Q CB 0.347 28.755 28.738 -0.550 0.000 1.198 91 Q HN 0.848 nan 8.270 nan 0.000 0.407 92 I N 0.672 121.116 120.570 -0.211 0.000 4.070 92 I HA 0.562 4.732 4.170 0.000 0.000 0.328 92 I C 0.101 176.130 176.117 -0.147 0.000 1.298 92 I CA -0.237 60.984 61.300 -0.133 0.000 1.173 92 I CB 0.816 38.767 38.000 -0.080 0.000 1.051 92 I HN 0.405 nan 8.210 nan 0.000 0.409 93 A N 0.592 123.276 122.820 -0.227 0.000 2.602 93 A HA 0.794 5.114 4.320 0.000 0.000 0.290 93 A C -1.475 176.013 177.584 -0.160 0.000 1.114 93 A CA -0.396 51.559 52.037 -0.137 0.000 0.683 93 A CB 2.055 20.994 19.000 -0.102 0.000 1.281 93 A HN 0.234 nan 8.150 nan 0.000 0.416 94 V N 0.501 120.406 119.914 -0.016 0.000 2.777 94 V HA 0.707 4.827 4.120 0.000 0.000 0.306 94 V C -1.761 174.413 176.094 0.134 0.000 1.112 94 V CA -0.335 61.961 62.300 -0.007 0.000 0.917 94 V CB 1.949 33.728 31.823 -0.073 0.000 1.018 94 V HN 1.389 nan 8.190 nan 0.000 0.426 95 H N 5.537 124.633 119.070 0.044 0.000 2.887 95 H HA 0.816 5.372 4.556 0.000 0.000 0.300 95 H C -0.316 175.012 175.328 -0.000 0.000 1.038 95 H CA 0.404 56.474 56.048 0.036 0.000 1.352 95 H CB 1.548 31.365 29.762 0.092 0.000 1.473 95 H HN 0.983 nan 8.280 nan 0.000 0.503 96 A N 4.920 127.527 122.820 -0.355 0.000 2.978 96 A HA 0.413 4.733 4.320 0.000 0.000 0.341 96 A C 0.440 177.795 177.584 -0.383 0.000 1.105 96 A CA 0.000 51.861 52.037 -0.295 0.000 0.819 96 A CB -0.335 18.586 19.000 -0.132 0.000 1.080 96 A HN 0.696 nan 8.150 nan 0.000 0.476 97 V N -2.241 117.301 119.914 -0.620 0.000 3.645 97 V HA 0.294 4.414 4.120 0.000 0.000 0.275 97 V C 0.359 176.176 176.094 -0.462 0.000 1.356 97 V CA 0.202 62.180 62.300 -0.535 0.000 1.051 97 V CB -0.837 30.622 31.823 -0.607 0.000 0.828 97 V HN 0.639 nan 8.190 nan 0.000 0.441 98 H N 2.022 120.987 119.070 -0.176 0.000 2.487 98 H HA 0.504 5.060 4.556 0.000 0.000 0.333 98 H C 0.654 175.918 175.328 -0.107 0.000 1.114 98 H CA 0.521 56.498 56.048 -0.119 0.000 1.310 98 H CB 1.844 31.544 29.762 -0.104 0.000 1.462 98 H HN 0.454 nan 8.280 nan 0.000 0.516 99 S N 0.692 116.408 115.700 0.027 0.000 2.583 99 S HA 0.550 5.020 4.470 0.000 0.000 0.239 99 S C 0.569 175.136 174.600 -0.055 0.000 0.966 99 S CA -0.306 57.878 58.200 -0.026 0.000 0.973 99 S CB 0.183 63.365 63.200 -0.030 0.000 0.794 99 S HN 0.752 nan 8.310 nan 0.000 0.463 100 A N 0.657 123.438 122.820 -0.066 0.000 2.586 100 A HA 0.761 5.081 4.320 0.000 0.000 0.290 100 A C -0.153 177.326 177.584 -0.175 0.000 1.086 100 A CA -0.655 51.291 52.037 -0.152 0.000 0.665 100 A CB 0.307 19.222 19.000 -0.143 0.000 1.279 100 A HN 0.294 nan 8.150 nan 0.000 0.423 101 S N -0.363 115.162 115.700 -0.292 0.000 2.810 101 S HA 0.184 4.654 4.470 0.000 0.000 0.329 101 S C -0.012 174.545 174.600 -0.072 0.000 1.231 101 S CA 0.196 58.293 58.200 -0.172 0.000 1.042 101 S CB -0.493 62.634 63.200 -0.122 0.000 0.756 101 S HN 1.259 nan 8.310 nan 0.000 0.504 102 V N 7.401 127.331 119.914 0.027 0.000 2.348 102 V HA 0.271 4.391 4.120 0.000 0.000 0.270 102 V C 0.860 177.011 176.094 0.095 0.000 1.037 102 V CA -0.601 61.689 62.300 -0.016 0.000 0.872 102 V CB 1.243 33.070 31.823 0.007 0.000 1.002 102 V HN 0.903 nan 8.190 nan 0.000 0.464 103 N N 2.458 121.129 118.700 -0.048 0.000 2.299 103 N HA 0.074 4.814 4.740 0.000 0.000 0.187 103 N C 0.422 175.904 175.510 -0.046 0.000 1.099 103 N CA 0.212 53.206 53.050 -0.093 0.000 0.867 103 N CB 1.194 39.535 38.487 -0.244 0.000 0.974 103 N HN 0.584 nan 8.380 nan 0.000 0.477 104 S N -0.019 115.653 115.700 -0.047 0.000 2.535 104 S HA 0.524 4.994 4.470 0.000 0.000 0.272 104 S C -1.809 172.757 174.600 -0.056 0.000 1.149 104 S CA -0.540 57.632 58.200 -0.047 0.000 0.888 104 S CB 1.695 64.841 63.200 -0.089 0.000 1.110 104 S HN -0.153 nan 8.310 nan 0.000 0.463 105 V N 4.189 124.084 119.914 -0.032 0.000 2.891 105 V HA 0.745 4.865 4.120 0.000 0.000 0.304 105 V C -1.506 174.564 176.094 -0.041 0.000 1.171 105 V CA -0.086 62.173 62.300 -0.068 0.000 0.943 105 V CB 1.902 33.690 31.823 -0.058 0.000 1.037 105 V HN 0.988 nan 8.190 nan 0.000 0.427 106 Q N 4.670 124.431 119.800 -0.064 0.000 2.327 106 Q HA 0.342 4.682 4.340 0.000 0.000 0.265 106 Q C -1.896 174.194 176.000 0.150 0.000 0.993 106 Q CA -0.587 55.272 55.803 0.093 0.000 0.885 106 Q CB 1.728 30.601 28.738 0.225 0.000 1.379 106 Q HN 0.769 nan 8.270 nan 0.000 0.408 107 W N 1.937 123.386 121.300 0.248 0.000 2.190 107 W HA 0.469 5.129 4.660 0.000 0.000 0.330 107 W C 0.841 177.336 176.519 -0.040 0.000 1.299 107 W CA -0.134 57.294 57.345 0.139 0.000 1.215 107 W CB 0.636 30.156 29.460 0.100 0.000 1.147 107 W HN 0.688 nan 8.180 nan 0.000 0.563 108 A N 4.362 127.084 122.820 -0.162 0.000 2.346 108 A HA 0.327 4.647 4.320 0.000 0.000 0.255 108 A C -2.159 175.123 177.584 -0.504 0.000 1.113 108 A CA -1.113 50.269 52.037 -1.092 0.000 0.798 108 A CB -0.756 17.581 19.000 -1.105 0.000 1.073 108 A HN 0.422 nan 8.150 nan 0.000 0.502 109 P HA -0.033 nan 4.420 nan 0.000 0.262 109 P C 0.738 177.758 177.300 -0.467 0.000 1.182 109 P CA 0.556 63.291 63.100 -0.609 0.000 0.761 109 P CB 0.121 31.216 31.700 -1.008 0.000 0.795 110 H N 2.650 121.622 119.070 -0.164 0.000 2.460 110 H HA -0.189 4.367 4.556 0.000 0.000 0.297 110 H C 0.594 175.877 175.328 -0.075 0.000 1.103 110 H CA 1.471 57.477 56.048 -0.070 0.000 1.292 110 H CB -0.189 29.251 29.762 -0.536 0.000 1.376 110 H HN 0.400 nan 8.280 nan 0.000 0.531 111 E N 0.957 120.948 120.200 -0.347 0.000 2.153 111 E HA -0.110 4.240 4.350 0.000 0.000 0.194 111 E C 1.886 178.521 176.600 0.059 0.000 0.988 111 E CA 1.216 57.538 56.400 -0.131 0.000 0.811 111 E CB -0.326 29.215 29.700 -0.264 0.000 0.746 111 E HN 0.709 nan 8.360 nan 0.000 0.466 112 Y N -0.125 120.116 120.300 -0.098 0.000 2.373 112 Y HA 0.034 4.584 4.550 0.000 0.000 0.293 112 Y C 1.438 177.321 175.900 -0.028 0.000 1.129 112 Y CA -0.093 57.947 58.100 -0.100 0.000 1.226 112 Y CB 0.282 38.599 38.460 -0.240 0.000 1.000 112 Y HN 0.145 nan 8.280 nan 0.000 0.549 113 G N 0.354 109.282 108.800 0.213 0.000 2.466 113 G HA2 -0.176 3.784 3.960 0.000 0.000 0.316 113 G HA3 -0.176 3.784 3.960 0.000 0.000 0.316 113 G C -2.769 172.038 174.900 -0.156 0.000 1.270 113 G CA -0.692 44.533 45.100 0.209 0.000 0.982 113 G HN -0.089 nan 8.290 nan 0.000 0.506 114 P HA 0.324 nan 4.420 nan 0.000 0.225 114 P C 0.230 177.668 177.300 0.231 0.000 1.768 114 P CA -0.043 62.797 63.100 -0.432 0.000 0.943 114 P CB -0.413 31.011 31.700 -0.460 0.000 1.936 115 L N 1.164 122.490 121.223 0.172 0.000 2.371 115 L HA 0.304 4.645 4.340 0.000 0.000 0.272 115 L C 0.510 177.529 176.870 0.248 0.000 1.124 115 L CA -0.811 54.136 54.840 0.178 0.000 0.816 115 L CB 0.811 42.922 42.059 0.087 0.000 1.129 115 L HN 0.048 nan 8.230 nan 0.000 0.448 116 L N 3.995 125.271 121.223 0.087 0.000 2.325 116 L HA 0.427 4.767 4.340 0.000 0.000 0.281 116 L C -0.785 176.072 176.870 -0.023 0.000 1.004 116 L CA -0.376 54.395 54.840 -0.114 0.000 0.823 116 L CB 1.611 43.437 42.059 -0.388 0.000 1.236 116 L HN 0.351 nan 8.230 nan 0.000 0.415 117 L N 6.397 127.658 121.223 0.062 0.000 2.278 117 L HA 0.543 4.883 4.340 0.000 0.000 0.287 117 L C -0.866 175.827 176.870 -0.295 0.000 1.072 117 L CA 0.180 54.839 54.840 -0.303 0.000 0.819 117 L CB 1.062 42.711 42.059 -0.684 0.000 1.176 117 L HN 0.388 nan 8.230 nan 0.000 0.435 118 V N 5.081 124.817 119.914 -0.298 0.000 2.487 118 V HA 0.844 4.964 4.120 0.000 0.000 0.298 118 V C 0.018 175.955 176.094 -0.262 0.000 1.028 118 V CA -0.524 61.665 62.300 -0.186 0.000 0.860 118 V CB 1.396 33.224 31.823 0.008 0.000 0.991 118 V HN 0.913 nan 8.190 nan 0.000 0.427 119 A N 3.442 126.097 122.820 -0.275 0.000 2.350 119 A HA 0.945 5.265 4.320 0.000 0.000 0.324 119 A C -0.361 177.009 177.584 -0.356 0.000 1.118 119 A CA -0.514 51.338 52.037 -0.309 0.000 0.783 119 A CB 1.974 20.826 19.000 -0.247 0.000 1.236 119 A HN 0.829 nan 8.150 nan 0.000 0.457 120 S N 0.261 115.721 115.700 -0.401 0.000 2.556 120 S HA 0.460 4.930 4.470 0.000 0.000 0.271 120 S C 0.895 175.344 174.600 -0.252 0.000 1.135 120 S CA 0.088 58.063 58.200 -0.376 0.000 0.858 120 S CB 1.615 64.443 63.200 -0.621 0.000 1.114 120 S HN 0.764 nan 8.310 nan 0.000 0.468 121 S N 1.770 117.342 115.700 -0.212 0.000 2.440 121 S HA -0.143 4.327 4.470 0.000 0.000 0.240 121 S C 1.346 175.865 174.600 -0.135 0.000 1.014 121 S CA 1.830 59.920 58.200 -0.184 0.000 0.980 121 S CB -0.528 62.560 63.200 -0.188 0.000 0.775 121 S HN 0.880 nan 8.310 nan 0.000 0.499 122 D N 0.619 120.952 120.400 -0.111 0.000 2.350 122 D HA 0.052 4.692 4.640 0.000 0.000 0.216 122 D C 1.371 177.652 176.300 -0.033 0.000 0.968 122 D CA 0.987 54.953 54.000 -0.056 0.000 0.894 122 D CB -0.808 39.985 40.800 -0.012 0.000 0.909 122 D HN 0.446 nan 8.370 nan 0.000 0.520 123 G N -0.519 108.252 108.800 -0.047 0.000 2.194 123 G HA2 -0.287 3.673 3.960 0.000 0.000 0.236 123 G HA3 -0.287 3.673 3.960 0.000 0.000 0.236 123 G C 0.144 175.053 174.900 0.015 0.000 0.987 123 G CA 0.126 45.229 45.100 0.005 0.000 0.635 123 G HN 0.468 nan 8.290 nan 0.000 0.520 124 K N 0.246 120.640 120.400 -0.009 0.000 2.143 124 K HA 0.673 4.993 4.320 0.000 0.000 0.272 124 K C 0.034 176.594 176.600 -0.067 0.000 1.001 124 K CA -0.412 55.881 56.287 0.011 0.000 0.915 124 K CB 2.216 34.791 32.500 0.124 0.000 1.047 124 K HN 0.095 nan 8.250 nan 0.000 0.458 125 V N 2.546 122.400 119.914 -0.100 0.000 2.495 125 V HA 0.419 4.539 4.120 0.000 0.000 0.298 125 V C -0.715 175.309 176.094 -0.116 0.000 1.031 125 V CA -0.720 61.465 62.300 -0.190 0.000 0.871 125 V CB 1.607 33.231 31.823 -0.332 0.000 0.988 125 V HN 0.925 nan 8.190 nan 0.000 0.432 126 S N 3.988 119.660 115.700 -0.046 0.000 2.482 126 S HA 0.808 5.278 4.470 0.000 0.000 0.303 126 S C -0.945 173.561 174.600 -0.156 0.000 1.091 126 S CA -0.759 57.436 58.200 -0.008 0.000 1.057 126 S CB 1.907 65.222 63.200 0.192 0.000 1.031 126 S HN 0.373 nan 8.310 nan 0.000 0.485 127 V N 3.042 122.877 119.914 -0.133 0.000 2.350 127 V HA 0.488 4.608 4.120 0.000 0.000 0.285 127 V C -0.742 175.281 176.094 -0.118 0.000 1.014 127 V CA -0.596 61.634 62.300 -0.117 0.000 0.831 127 V CB 1.262 33.087 31.823 0.002 0.000 1.000 127 V HN 0.847 nan 8.190 nan 0.000 0.433 128 V N 4.273 124.053 119.914 -0.224 0.000 2.376 128 V HA 0.419 4.539 4.120 0.000 0.000 0.287 128 V C -0.012 175.869 176.094 -0.356 0.000 1.015 128 V CA -0.675 61.376 62.300 -0.415 0.000 0.834 128 V CB 1.646 32.980 31.823 -0.816 0.000 1.001 128 V HN 0.904 nan 8.190 nan 0.000 0.428 129 E N 3.301 123.339 120.200 -0.269 0.000 2.283 129 E HA 0.448 4.798 4.350 0.000 0.000 0.278 129 E C -1.306 175.118 176.600 -0.294 0.000 1.027 129 E CA -0.623 55.687 56.400 -0.150 0.000 0.843 129 E CB 0.916 30.581 29.700 -0.059 0.000 1.062 129 E HN 0.551 nan 8.360 nan 0.000 0.401 130 F N 4.108 124.073 119.950 0.025 0.000 2.368 130 F HA 0.234 4.761 4.527 0.000 0.000 0.362 130 F C 0.544 176.351 175.800 0.013 0.000 1.137 130 F CA -0.528 57.488 58.000 0.025 0.000 1.161 130 F CB 0.651 39.693 39.000 0.071 0.000 1.265 130 F HN 0.157 nan 8.300 nan 0.000 0.530 131 K N 3.036 123.495 120.400 0.098 0.000 2.355 131 K HA 0.043 4.363 4.320 0.000 0.000 0.270 131 K C 0.934 177.591 176.600 0.094 0.000 1.003 131 K CA -0.213 56.116 56.287 0.070 0.000 0.957 131 K CB 0.665 33.181 32.500 0.026 0.000 0.939 131 K HN 0.636 nan 8.250 nan 0.000 0.482 132 E N 1.313 121.557 120.200 0.073 0.000 2.494 132 E HA -0.094 4.256 4.350 0.000 0.000 0.193 132 E C 0.239 176.868 176.600 0.048 0.000 1.074 132 E CA 0.452 56.892 56.400 0.066 0.000 0.867 132 E CB -0.245 29.491 29.700 0.060 0.000 0.924 132 E HN 0.588 nan 8.360 nan 0.000 0.502 133 N N 0.063 118.789 118.700 0.044 0.000 2.356 133 N HA 0.105 4.845 4.740 0.000 0.000 0.178 133 N C 1.354 176.886 175.510 0.037 0.000 1.075 133 N CA 0.716 53.786 53.050 0.033 0.000 0.889 133 N CB 0.900 39.401 38.487 0.024 0.000 0.999 133 N HN 0.172 nan 8.380 nan 0.000 0.464 134 G N -0.569 108.263 108.800 0.054 0.000 2.391 134 G HA2 -0.262 3.699 3.960 0.000 0.000 0.204 134 G HA3 -0.262 3.699 3.960 0.000 0.000 0.204 134 G C 0.346 175.286 174.900 0.065 0.000 1.012 134 G CA 0.139 45.276 45.100 0.062 0.000 0.651 134 G HN 0.732 nan 8.290 nan 0.000 0.494 135 T N 0.293 114.870 114.554 0.039 0.000 2.816 135 T HA 0.611 4.961 4.350 0.000 0.000 0.282 135 T C 0.189 174.888 174.700 -0.003 0.000 0.993 135 T CA 0.864 62.976 62.100 0.020 0.000 0.994 135 T CB 1.681 70.552 68.868 0.005 0.000 1.025 135 T HN 1.421 nan 8.240 nan 0.000 0.529 136 T N -1.921 112.611 114.554 -0.037 0.000 2.952 136 T HA 0.554 4.904 4.350 0.000 0.000 0.305 136 T C -0.491 174.158 174.700 -0.084 0.000 1.064 136 T CA -0.895 61.138 62.100 -0.113 0.000 1.008 136 T CB 1.673 70.398 68.868 -0.239 0.000 1.078 136 T HN 0.677 nan 8.240 nan 0.000 0.459 137 S N 3.046 118.691 115.700 -0.092 0.000 2.328 137 S HA 0.516 4.986 4.470 0.000 0.000 0.204 137 S C -2.482 172.075 174.600 -0.071 0.000 1.475 137 S CA -1.091 57.072 58.200 -0.060 0.000 1.148 137 S CB -0.697 62.480 63.200 -0.037 0.000 1.077 137 S HN 0.607 nan 8.310 nan 0.000 0.479 138 P HA 0.246 nan 4.420 nan 0.000 0.271 138 P C -0.458 176.832 177.300 -0.016 0.000 1.218 138 P CA -0.440 62.621 63.100 -0.065 0.000 0.780 138 P CB 0.395 32.105 31.700 0.016 0.000 0.901 139 I N 3.104 123.677 120.570 0.005 0.000 2.488 139 I HA 0.396 4.566 4.170 0.000 0.000 0.299 139 I C 0.437 176.574 176.117 0.034 0.000 0.984 139 I CA -0.325 61.006 61.300 0.050 0.000 1.250 139 I CB 0.778 38.857 38.000 0.133 0.000 1.389 139 I HN 0.274 nan 8.210 nan 0.000 0.488 140 I N 6.228 126.817 120.570 0.032 0.000 2.569 140 I HA 0.424 4.594 4.170 0.000 0.000 0.290 140 I C -0.608 175.514 176.117 0.008 0.000 1.088 140 I CA -0.566 60.742 61.300 0.013 0.000 1.047 140 I CB 2.574 40.572 38.000 -0.004 0.000 1.237 140 I HN 0.445 nan 8.210 nan 0.000 0.421 141 I N 1.170 121.721 120.570 -0.032 0.000 2.545 141 I HA 0.544 4.714 4.170 0.000 0.000 0.292 141 I C -1.155 174.934 176.117 -0.046 0.000 1.040 141 I CA -0.807 60.458 61.300 -0.057 0.000 1.068 141 I CB 2.023 39.904 38.000 -0.198 0.000 1.251 141 I HN 0.285 nan 8.210 nan 0.000 0.424 142 D N 5.422 125.833 120.400 0.018 0.000 2.342 142 D HA 0.297 4.937 4.640 0.000 0.000 0.260 142 D C 0.717 177.078 176.300 0.102 0.000 1.278 142 D CA 0.146 54.176 54.000 0.049 0.000 0.910 142 D CB 1.904 42.740 40.800 0.060 0.000 1.079 142 D HN 0.776 nan 8.370 nan 0.000 0.496 143 A N 3.637 126.515 122.820 0.096 0.000 1.938 143 A HA 0.056 4.376 4.320 0.000 0.000 0.207 143 A C 0.681 178.357 177.584 0.153 0.000 1.292 143 A CA 0.585 52.764 52.037 0.236 0.000 0.700 143 A CB 0.327 19.419 19.000 0.154 0.000 0.947 143 A HN 0.566 nan 8.150 nan 0.000 0.476 144 H N -1.510 117.630 119.070 0.117 0.000 2.821 144 H HA 0.579 5.135 4.556 0.000 0.000 0.373 144 H C -0.401 174.948 175.328 0.034 0.000 1.165 144 H CA -0.404 55.691 56.048 0.079 0.000 1.154 144 H CB 1.857 31.648 29.762 0.049 0.000 1.765 144 H HN 0.415 nan 8.280 nan 0.000 0.549 145 A N 1.545 124.445 122.820 0.135 0.000 2.386 145 A HA 0.373 4.693 4.320 0.000 0.000 0.248 145 A C 1.183 178.802 177.584 0.059 0.000 1.082 145 A CA 0.222 52.306 52.037 0.078 0.000 0.789 145 A CB -0.290 18.748 19.000 0.063 0.000 1.025 145 A HN 0.925 nan 8.150 nan 0.000 0.490 146 I N -0.637 119.941 120.570 0.014 0.000 4.088 146 I HA -0.340 3.830 4.170 0.000 0.000 0.114 146 I C 0.921 176.981 176.117 -0.094 0.000 0.462 146 I CA 1.582 62.858 61.300 -0.041 0.000 1.211 146 I CB -1.520 36.450 38.000 -0.051 0.000 1.072 146 I HN 1.652 nan 8.210 nan 0.000 0.190 147 G N -0.167 108.588 108.800 -0.075 0.000 2.358 147 G HA2 0.482 4.442 3.960 0.000 0.000 0.303 147 G HA3 0.482 4.442 3.960 0.000 0.000 0.303 147 G C -1.378 173.436 174.900 -0.143 0.000 1.537 147 G CA -0.283 44.743 45.100 -0.124 0.000 0.928 147 G HN 0.299 nan 8.290 nan 0.000 0.656 148 V N 0.357 120.164 119.914 -0.178 0.000 2.547 148 V HA 0.480 4.600 4.120 0.000 0.000 0.299 148 V C 0.677 176.616 176.094 -0.258 0.000 1.040 148 V CA -0.524 61.619 62.300 -0.262 0.000 0.913 148 V CB 1.773 33.472 31.823 -0.206 0.000 0.992 148 V HN 0.870 nan 8.190 nan 0.000 0.449 149 N N 1.069 119.610 118.700 -0.265 0.000 2.382 149 N HA 0.163 4.903 4.740 0.000 0.000 0.200 149 N C 0.116 175.525 175.510 -0.169 0.000 1.122 149 N CA 0.107 53.027 53.050 -0.216 0.000 0.870 149 N CB 0.868 39.238 38.487 -0.196 0.000 1.176 149 N HN 0.581 nan 8.380 nan 0.000 0.474 150 S N -0.372 115.230 115.700 -0.164 0.000 2.537 150 S HA 0.764 5.234 4.470 0.000 0.000 0.270 150 S C -2.037 172.506 174.600 -0.094 0.000 1.142 150 S CA -0.542 57.595 58.200 -0.104 0.000 0.870 150 S CB 1.628 64.792 63.200 -0.060 0.000 1.112 150 S HN 0.160 nan 8.310 nan 0.000 0.466 151 A N 2.524 125.291 122.820 -0.088 0.000 2.429 151 A HA 0.758 5.078 4.320 0.000 0.000 0.289 151 A C -0.893 176.630 177.584 -0.101 0.000 1.043 151 A CA -0.506 51.461 52.037 -0.118 0.000 0.722 151 A CB 1.532 20.341 19.000 -0.319 0.000 1.243 151 A HN 0.646 nan 8.150 nan 0.000 0.415 152 S N 0.894 116.616 115.700 0.037 0.000 2.513 152 S HA 0.632 5.102 4.470 0.000 0.000 0.299 152 S C -1.000 173.712 174.600 0.187 0.000 1.087 152 S CA -0.384 57.909 58.200 0.155 0.000 1.012 152 S CB 0.716 64.114 63.200 0.330 0.000 1.044 152 S HN 0.628 nan 8.310 nan 0.000 0.485 153 W N 2.037 123.461 121.300 0.206 0.000 2.272 153 W HA 0.569 5.229 4.660 0.000 0.000 0.318 153 W C 0.632 177.109 176.519 -0.069 0.000 1.255 153 W CA -0.414 57.011 57.345 0.132 0.000 1.200 153 W CB 0.441 29.970 29.460 0.115 0.000 1.170 153 W HN 0.749 nan 8.180 nan 0.000 0.549 154 A N 5.322 128.004 122.820 -0.231 0.000 2.407 154 A HA 0.435 4.756 4.320 0.000 0.000 0.248 154 A C -2.074 175.343 177.584 -0.278 0.000 1.082 154 A CA -1.177 50.239 52.037 -1.035 0.000 0.785 154 A CB -0.396 17.729 19.000 -1.460 0.000 1.020 154 A HN 0.412 nan 8.150 nan 0.000 0.489 155 P HA 0.241 nan 4.420 nan 0.000 0.271 155 P C -0.345 176.908 177.300 -0.079 0.000 1.238 155 P CA 0.118 63.174 63.100 -0.073 0.000 0.794 155 P CB 0.385 32.096 31.700 0.018 0.000 0.959 156 A N 1.419 124.152 122.820 -0.146 0.000 2.444 156 A HA 0.251 4.571 4.320 0.000 0.000 0.273 156 A C 0.743 178.329 177.584 0.003 0.000 1.136 156 A CA 0.227 52.188 52.037 -0.126 0.000 0.799 156 A CB -0.991 17.842 19.000 -0.279 0.000 1.081 156 A HN 0.494 nan 8.150 nan 0.000 0.509 171 R N 2.182 122.790 120.500 0.180 0.000 2.309 171 R HA 0.454 4.794 4.340 0.000 0.000 0.331 171 R C -0.716 175.859 176.300 0.458 0.000 1.116 171 R CA 0.275 56.529 56.100 0.256 0.000 0.970 171 R CB 0.325 30.631 30.300 0.010 0.000 1.024 171 R HN 0.327 nan 8.270 nan 0.000 0.472 172 K N 3.313 123.943 120.400 0.383 0.000 2.259 172 K HA 0.454 4.774 4.320 0.000 0.000 0.249 172 K C -0.788 175.917 176.600 0.174 0.000 0.942 172 K CA -0.720 55.700 56.287 0.222 0.000 0.816 172 K CB 1.657 34.200 32.500 0.071 0.000 1.155 172 K HN 0.307 nan 8.250 nan 0.000 0.428 173 F N -1.345 118.644 119.950 0.064 0.000 2.629 173 F HA 0.671 5.198 4.527 0.000 0.000 0.316 173 F C -1.238 174.730 175.800 0.280 0.000 1.081 173 F CA -1.332 56.650 58.000 -0.031 0.000 0.954 173 F CB 0.812 39.482 39.000 -0.549 0.000 1.337 173 F HN 0.191 nan 8.300 nan 0.000 0.474 174 V N 1.629 121.903 119.914 0.602 0.000 2.581 174 V HA 0.823 4.943 4.120 0.000 0.000 0.303 174 V C -0.734 175.602 176.094 0.404 0.000 1.041 174 V CA 0.127 62.689 62.300 0.438 0.000 0.907 174 V CB 1.915 33.927 31.823 0.315 0.000 0.994 174 V HN 1.204 nan 8.190 nan 0.000 0.442 175 T N 2.816 117.595 114.554 0.375 0.000 2.863 175 T HA 0.792 5.143 4.350 0.000 0.000 0.285 175 T C -0.108 174.648 174.700 0.094 0.000 1.009 175 T CA -0.292 61.975 62.100 0.279 0.000 0.989 175 T CB 1.593 70.754 68.868 0.489 0.000 1.004 175 T HN 1.151 nan 8.240 nan 0.000 0.455 176 G N 0.120 108.857 108.800 -0.106 0.000 2.416 176 G HA2 0.673 4.633 3.960 0.000 0.000 0.324 176 G HA3 0.673 4.633 3.960 0.000 0.000 0.324 176 G C -0.209 174.433 174.900 -0.429 0.000 1.194 176 G CA -0.806 44.180 45.100 -0.190 0.000 0.922 176 G HN 1.043 nan 8.290 nan 0.000 0.467 177 G N -0.429 108.116 108.800 -0.425 0.000 2.630 177 G HA2 0.603 4.563 3.960 0.000 0.000 0.296 177 G HA3 0.603 4.563 3.960 0.000 0.000 0.296 177 G C 0.562 175.397 174.900 -0.108 0.000 1.285 177 G CA 0.161 44.979 45.100 -0.470 0.000 0.958 177 G HN 1.058 nan 8.290 nan 0.000 0.479 178 A N -0.473 122.290 122.820 -0.096 0.000 2.238 178 A HA 0.187 4.507 4.320 0.000 0.000 0.208 178 A C 1.323 179.000 177.584 0.155 0.000 1.177 178 A CA 1.427 53.423 52.037 -0.068 0.000 0.804 178 A CB -0.200 18.594 19.000 -0.344 0.000 0.823 178 A HN 0.592 nan 8.150 nan 0.000 0.482 179 D N -2.022 118.478 120.400 0.167 0.000 2.342 179 D HA 0.066 4.706 4.640 0.000 0.000 0.221 179 D C 0.443 176.847 176.300 0.173 0.000 1.101 179 D CA 0.182 54.291 54.000 0.181 0.000 0.837 179 D CB -0.880 40.015 40.800 0.158 0.000 0.938 179 D HN 0.534 nan 8.370 nan 0.000 0.508 180 N N -1.390 117.419 118.700 0.182 0.000 2.946 180 N HA -0.161 4.579 4.740 0.000 0.000 0.207 180 N C -0.462 175.139 175.510 0.152 0.000 0.906 180 N CA 0.498 53.638 53.050 0.150 0.000 1.035 180 N CB -1.125 37.437 38.487 0.125 0.000 0.998 180 N HN 0.235 nan 8.380 nan 0.000 0.595 181 L N 1.636 122.952 121.223 0.155 0.000 2.456 181 L HA 0.539 4.879 4.340 0.000 0.000 0.257 181 L C 0.525 177.479 176.870 0.141 0.000 1.162 181 L CA -0.489 54.426 54.840 0.124 0.000 0.808 181 L CB 0.981 43.078 42.059 0.063 0.000 1.136 181 L HN -0.172 nan 8.230 nan 0.000 0.466 182 V N 1.268 121.187 119.914 0.009 0.000 2.628 182 V HA 0.455 4.575 4.120 0.000 0.000 0.306 182 V C -0.393 175.576 176.094 -0.207 0.000 1.045 182 V CA -0.818 61.424 62.300 -0.095 0.000 0.905 182 V CB 1.944 33.575 31.823 -0.320 0.000 0.997 182 V HN 0.651 nan 8.190 nan 0.000 0.436 183 K N 4.314 124.648 120.400 -0.111 0.000 2.507 183 K HA 0.616 4.936 4.320 0.000 0.000 0.251 183 K C -1.574 174.859 176.600 -0.279 0.000 0.943 183 K CA -0.613 55.511 56.287 -0.271 0.000 0.794 183 K CB 2.495 34.849 32.500 -0.243 0.000 1.188 183 K HN 0.445 nan 8.250 nan 0.000 0.428 184 I N 2.497 122.805 120.570 -0.436 0.000 2.315 184 I HA 0.280 4.450 4.170 0.000 0.000 0.291 184 I C -0.934 174.948 176.117 -0.392 0.000 1.006 184 I CA -0.215 60.948 61.300 -0.229 0.000 1.265 184 I CB 0.458 38.399 38.000 -0.097 0.000 1.387 184 I HN 0.388 nan 8.210 nan 0.000 0.475 185 W N 6.495 127.593 121.300 -0.338 0.000 2.529 185 W HA 0.605 5.265 4.660 0.000 0.000 0.321 185 W C 0.034 176.417 176.519 -0.226 0.000 1.047 185 W CA -0.753 56.331 57.345 -0.434 0.000 1.216 185 W CB 0.999 29.867 29.460 -0.987 0.000 1.357 185 W HN 0.237 nan 8.180 nan 0.000 0.489 186 K N 2.302 122.818 120.400 0.193 0.000 2.259 186 K HA 0.326 4.646 4.320 0.000 0.000 0.249 186 K C -1.271 175.448 176.600 0.198 0.000 0.942 186 K CA -1.058 55.365 56.287 0.227 0.000 0.816 186 K CB 1.533 34.106 32.500 0.121 0.000 1.155 186 K HN 0.518 nan 8.250 nan 0.000 0.428 187 Y N 3.087 123.331 120.300 -0.093 0.000 2.359 187 Y HA 0.175 4.725 4.550 0.000 0.000 0.330 187 Y C -0.516 175.253 175.900 -0.219 0.000 1.143 187 Y CA 0.054 57.843 58.100 -0.517 0.000 1.318 187 Y CB 0.636 38.622 38.460 -0.790 0.000 1.234 187 Y HN 0.531 nan 8.280 nan 0.000 0.522 188 N N 3.150 121.221 118.700 -1.048 0.000 2.354 188 N HA 0.189 4.929 4.740 0.000 0.000 0.287 188 N C -0.022 174.919 175.510 -0.948 0.000 1.016 188 N CA -0.178 52.441 53.050 -0.719 0.000 0.871 188 N CB 2.045 40.316 38.487 -0.361 0.000 1.299 188 N HN 0.772 nan 8.380 nan 0.000 0.482 189 S N 2.118 117.502 115.700 -0.526 0.000 2.368 189 S HA -0.096 4.375 4.470 0.000 0.000 0.224 189 S C 0.648 175.137 174.600 -0.185 0.000 1.029 189 S CA 1.112 59.146 58.200 -0.276 0.000 0.988 189 S CB 0.036 63.189 63.200 -0.078 0.000 0.838 189 S HN 0.621 nan 8.310 nan 0.000 0.462 190 D N 1.093 121.395 120.400 -0.164 0.000 2.224 190 D HA 0.130 4.770 4.640 0.000 0.000 0.205 190 D C 1.750 177.988 176.300 -0.102 0.000 0.965 190 D CA 0.905 54.844 54.000 -0.102 0.000 0.852 190 D CB -0.103 40.650 40.800 -0.078 0.000 0.947 190 D HN 0.383 nan 8.370 nan 0.000 0.494 191 A N -0.146 122.582 122.820 -0.154 0.000 2.195 191 A HA 0.025 4.346 4.320 0.000 0.000 0.210 191 A C 0.777 178.298 177.584 -0.105 0.000 1.165 191 A CA 0.070 52.038 52.037 -0.115 0.000 0.806 191 A CB -0.160 18.773 19.000 -0.111 0.000 0.847 191 A HN 0.118 nan 8.150 nan 0.000 0.482 192 Q N -0.331 119.373 119.800 -0.160 0.000 2.434 192 Q HA -0.192 4.148 4.340 0.000 0.000 0.299 192 Q C 0.063 176.102 176.000 0.064 0.000 1.286 192 Q CA 1.072 56.857 55.803 -0.031 0.000 0.872 192 Q CB -1.821 26.939 28.738 0.038 0.000 1.193 192 Q HN 0.641 nan 8.270 nan 0.000 0.466 193 T N -2.259 112.259 114.554 -0.061 0.000 2.693 193 T HA 0.494 4.844 4.350 0.000 0.000 0.304 193 T C -1.805 172.899 174.700 0.007 0.000 1.471 193 T CA -0.665 61.501 62.100 0.109 0.000 0.993 193 T CB 0.831 69.767 68.868 0.113 0.000 1.554 193 T HN 0.162 nan 8.240 nan 0.000 0.496 194 Y N 1.195 121.629 120.300 0.223 0.000 2.304 194 Y HA 0.524 5.074 4.550 0.000 0.000 0.328 194 Y C 0.577 176.626 175.900 0.249 0.000 1.123 194 Y CA -0.130 58.104 58.100 0.223 0.000 1.218 194 Y CB 1.220 39.812 38.460 0.221 0.000 1.207 194 Y HN 0.484 nan 8.280 nan 0.000 0.495 195 V N 2.551 122.668 119.914 0.337 0.000 2.628 195 V HA 0.477 4.597 4.120 0.000 0.000 0.306 195 V C -0.573 175.611 176.094 0.150 0.000 1.045 195 V CA -1.473 60.982 62.300 0.259 0.000 0.905 195 V CB 1.594 33.449 31.823 0.054 0.000 0.997 195 V HN 0.614 nan 8.190 nan 0.000 0.436 196 L N 2.679 123.806 121.223 -0.160 0.000 2.559 196 L HA 0.222 4.562 4.340 0.000 0.000 0.274 196 L C 1.201 177.858 176.870 -0.355 0.000 1.205 196 L CA 1.112 55.524 54.840 -0.713 0.000 0.907 196 L CB 0.199 41.785 42.059 -0.789 0.000 1.153 196 L HN 1.031 nan 8.230 nan 0.000 0.490 197 E N 1.401 121.397 120.200 -0.340 0.000 2.256 197 E HA 0.167 4.517 4.350 0.000 0.000 0.198 197 E C -0.322 176.191 176.600 -0.144 0.000 0.908 197 E CA 0.202 56.511 56.400 -0.152 0.000 0.915 197 E CB 0.703 30.386 29.700 -0.029 0.000 0.890 197 E HN 0.692 nan 8.360 nan 0.000 0.484 198 S N -0.176 115.389 115.700 -0.225 0.000 2.546 198 S HA 0.346 4.817 4.470 0.000 0.000 0.272 198 S C -1.027 173.373 174.600 -0.334 0.000 1.140 198 S CA -0.624 57.460 58.200 -0.194 0.000 0.920 198 S CB 2.125 65.299 63.200 -0.044 0.000 1.083 198 S HN -0.020 nan 8.310 nan 0.000 0.476 199 T N 3.446 117.836 114.554 -0.274 0.000 2.767 199 T HA 0.482 4.832 4.350 0.000 0.000 0.284 199 T C -0.444 174.085 174.700 -0.284 0.000 0.973 199 T CA -0.401 61.527 62.100 -0.287 0.000 0.996 199 T CB 0.210 68.951 68.868 -0.212 0.000 0.927 199 T HN 0.383 nan 8.240 nan 0.000 0.456 200 L N 3.878 124.859 121.223 -0.403 0.000 2.283 200 L HA 0.393 4.733 4.340 0.000 0.000 0.281 200 L C 0.415 177.168 176.870 -0.195 0.000 1.033 200 L CA -0.599 53.897 54.840 -0.574 0.000 0.848 200 L CB 0.757 41.922 42.059 -1.490 0.000 1.226 200 L HN 0.592 nan 8.230 nan 0.000 0.429 201 E N 1.542 121.767 120.200 0.042 0.000 2.283 201 E HA 0.521 4.871 4.350 0.000 0.000 0.278 201 E C 0.639 177.442 176.600 0.340 0.000 1.027 201 E CA 0.194 56.693 56.400 0.166 0.000 0.843 201 E CB 1.806 31.559 29.700 0.089 0.000 1.062 201 E HN 0.751 nan 8.360 nan 0.000 0.401 202 G N 2.590 111.532 108.800 0.237 0.000 4.062 202 G HA2 -0.082 3.878 3.960 0.000 0.000 0.171 202 G HA3 -0.082 3.878 3.960 0.000 0.000 0.171 202 G C -0.207 174.628 174.900 -0.108 0.000 0.858 202 G CA -0.435 44.692 45.100 0.045 0.000 0.924 202 G HN 0.494 nan 8.290 nan 0.000 0.359 203 H N 1.525 120.654 119.070 0.098 0.000 2.525 203 H HA 0.436 4.992 4.556 0.000 0.000 0.339 203 H C 0.754 176.087 175.328 0.009 0.000 1.109 203 H CA 0.807 56.876 56.048 0.034 0.000 1.352 203 H CB 1.875 31.665 29.762 0.047 0.000 1.461 203 H HN 0.280 nan 8.280 nan 0.000 0.533 204 S N 1.058 116.809 115.700 0.085 0.000 2.572 204 S HA 0.128 4.598 4.470 0.000 0.000 0.228 204 S C 0.206 174.783 174.600 -0.037 0.000 0.963 204 S CA -0.349 57.858 58.200 0.012 0.000 0.939 204 S CB 0.425 63.609 63.200 -0.026 0.000 0.804 204 S HN 0.573 nan 8.310 nan 0.000 0.480 205 D N -0.572 119.813 120.400 -0.024 0.000 2.768 205 D HA 0.260 4.900 4.640 0.000 0.000 0.327 205 D C -1.278 174.994 176.300 -0.047 0.000 1.302 205 D CA -0.624 53.277 54.000 -0.164 0.000 0.897 205 D CB 0.562 41.190 40.800 -0.287 0.000 1.420 205 D HN 0.092 nan 8.370 nan 0.000 0.494 206 W N 1.493 122.737 121.300 -0.093 0.000 2.417 206 W HA 0.203 4.864 4.660 0.000 0.000 0.332 206 W C 0.087 176.483 176.519 -0.205 0.000 1.413 206 W CA -0.530 56.737 57.345 -0.129 0.000 1.299 206 W CB -0.720 28.661 29.460 -0.132 0.000 1.304 206 W HN -0.055 nan 8.180 nan 0.000 0.565 207 V N 6.818 126.728 119.914 -0.005 0.000 2.479 207 V HA 0.040 4.160 4.120 0.000 0.000 0.281 207 V C 1.478 177.487 176.094 -0.143 0.000 1.031 207 V CA -0.171 62.020 62.300 -0.182 0.000 1.038 207 V CB 0.844 32.545 31.823 -0.204 0.000 0.981 207 V HN 0.451 nan 8.190 nan 0.000 0.478 208 R N 2.292 122.687 120.500 -0.175 0.000 2.128 208 R HA 0.205 4.545 4.340 0.000 0.000 0.211 208 R C 0.085 176.334 176.300 -0.084 0.000 1.067 208 R CA 0.487 56.512 56.100 -0.126 0.000 1.010 208 R CB 0.121 30.313 30.300 -0.180 0.000 0.922 208 R HN 0.811 nan 8.270 nan 0.000 0.457 209 D N -0.336 120.008 120.400 -0.092 0.000 2.977 209 D HA 0.224 4.864 4.640 0.000 0.000 0.220 209 D C -1.277 175.006 176.300 -0.028 0.000 1.267 209 D CA -0.441 53.534 54.000 -0.041 0.000 0.884 209 D CB 2.111 42.907 40.800 -0.006 0.000 1.667 209 D HN -0.129 nan 8.370 nan 0.000 0.536 210 V N 0.312 120.236 119.914 0.017 0.000 2.715 210 V HA 1.056 5.177 4.120 0.000 0.000 0.310 210 V C -0.588 175.601 176.094 0.158 0.000 1.054 210 V CA -0.861 61.485 62.300 0.077 0.000 0.928 210 V CB 1.406 33.270 31.823 0.068 0.000 1.007 210 V HN 0.783 nan 8.190 nan 0.000 0.437 211 A N 3.618 126.588 122.820 0.251 0.000 2.459 211 A HA 0.651 4.971 4.320 0.000 0.000 0.296 211 A C -1.579 176.374 177.584 0.615 0.000 1.039 211 A CA -0.361 51.918 52.037 0.403 0.000 0.698 211 A CB 1.651 20.849 19.000 0.330 0.000 1.261 211 A HN 1.208 nan 8.150 nan 0.000 0.405 212 W N 3.648 125.191 121.300 0.404 0.000 2.278 212 W HA 0.493 5.153 4.660 0.000 0.000 0.317 212 W C 0.244 176.883 176.519 0.201 0.000 1.030 212 W CA -0.668 56.863 57.345 0.310 0.000 1.334 212 W CB 1.539 31.161 29.460 0.271 0.000 1.215 212 W HN 0.751 nan 8.180 nan 0.000 0.405 213 S N 6.389 122.157 115.700 0.113 0.000 2.558 213 S HA -0.006 4.464 4.470 0.000 0.000 0.293 213 S C -1.255 173.444 174.600 0.165 0.000 1.292 213 S CA -0.221 57.800 58.200 -0.298 0.000 1.063 213 S CB 1.056 63.559 63.200 -1.162 0.000 0.831 213 S HN 0.347 nan 8.310 nan 0.000 0.499 214 P HA 0.048 nan 4.420 nan 0.000 0.225 214 P C 0.120 177.495 177.300 0.126 0.000 1.156 214 P CA 0.336 63.533 63.100 0.161 0.000 0.787 214 P CB -0.284 31.514 31.700 0.164 0.000 0.802 215 T N 0.734 115.336 114.554 0.081 0.000 2.447 215 T HA -0.065 4.285 4.350 0.000 0.000 0.224 215 T C 1.393 176.166 174.700 0.120 0.000 1.058 215 T CA 0.381 62.527 62.100 0.076 0.000 1.224 215 T CB -0.042 68.834 68.868 0.014 0.000 1.029 215 T HN -0.135 nan 8.240 nan 0.000 0.475 216 V N 4.276 124.250 119.914 0.100 0.000 3.380 216 V HA 0.019 4.139 4.120 0.000 0.000 0.268 216 V C 1.449 177.601 176.094 0.098 0.000 1.168 216 V CA 0.643 63.000 62.300 0.095 0.000 1.156 216 V CB -0.986 30.881 31.823 0.074 0.000 0.785 216 V HN 0.691 nan 8.190 nan 0.000 0.487 217 L N -0.433 120.857 121.223 0.112 0.000 2.456 217 L HA 0.046 4.386 4.340 0.000 0.000 0.266 217 L C 1.676 178.609 176.870 0.105 0.000 1.258 217 L CA -0.015 54.890 54.840 0.109 0.000 0.823 217 L CB 0.068 42.208 42.059 0.136 0.000 1.100 217 L HN 0.128 nan 8.230 nan 0.000 0.531 218 L N -0.257 121.014 121.223 0.080 0.000 2.275 218 L HA -0.044 4.296 4.340 0.000 0.000 0.215 218 L C 1.363 178.255 176.870 0.037 0.000 1.119 218 L CA 0.860 55.732 54.840 0.053 0.000 0.790 218 L CB -0.513 41.567 42.059 0.034 0.000 0.919 218 L HN 0.484 nan 8.230 nan 0.000 0.443 219 R N -0.325 120.208 120.500 0.055 0.000 2.486 219 R HA 0.372 4.712 4.340 0.000 0.000 0.286 219 R C -0.589 175.716 176.300 0.009 0.000 0.999 219 R CA -0.279 55.803 56.100 -0.031 0.000 0.993 219 R CB 1.349 31.594 30.300 -0.092 0.000 1.084 219 R HN -0.095 nan 8.270 nan 0.000 0.487 220 S N 1.962 117.605 115.700 -0.096 0.000 2.509 220 S HA 0.420 4.890 4.470 0.000 0.000 0.297 220 S C -1.514 173.015 174.600 -0.119 0.000 1.118 220 S CA -0.407 57.834 58.200 0.067 0.000 1.074 220 S CB 0.845 64.173 63.200 0.214 0.000 1.038 220 S HN 0.401 nan 8.310 nan 0.000 0.498 221 Y N 1.752 122.070 120.300 0.030 0.000 2.350 221 Y HA 0.559 5.109 4.550 0.000 0.000 0.338 221 Y C -0.192 175.617 175.900 -0.151 0.000 0.961 221 Y CA -0.669 57.404 58.100 -0.046 0.000 1.100 221 Y CB 1.038 39.306 38.460 -0.321 0.000 1.179 221 Y HN 0.400 nan 8.280 nan 0.000 0.454 222 L N 3.038 124.360 121.223 0.165 0.000 2.346 222 L HA 0.901 5.241 4.340 0.000 0.000 0.274 222 L C -0.594 176.538 176.870 0.436 0.000 1.007 222 L CA -1.082 53.834 54.840 0.126 0.000 0.818 222 L CB 1.966 43.896 42.059 -0.216 0.000 1.284 222 L HN 0.730 nan 8.230 nan 0.000 0.424 223 A N 1.837 124.935 122.820 0.463 0.000 2.332 223 A HA 0.694 5.014 4.320 0.000 0.000 0.300 223 A C -0.380 177.306 177.584 0.169 0.000 1.153 223 A CA -0.480 51.706 52.037 0.248 0.000 0.764 223 A CB 1.231 20.249 19.000 0.029 0.000 1.174 223 A HN 0.643 nan 8.150 nan 0.000 0.467 224 S N 0.813 116.630 115.700 0.194 0.000 2.690 224 S HA 0.865 5.335 4.470 0.000 0.000 0.291 224 S C -0.508 174.098 174.600 0.010 0.000 1.138 224 S CA -0.752 57.540 58.200 0.154 0.000 1.013 224 S CB 1.808 65.247 63.200 0.398 0.000 1.053 224 S HN 1.060 nan 8.310 nan 0.000 0.539 225 V N 0.871 120.698 119.914 -0.144 0.000 2.817 225 V HA 0.742 4.862 4.120 0.000 0.000 0.303 225 V C -0.508 175.393 176.094 -0.322 0.000 1.151 225 V CA -0.275 61.905 62.300 -0.201 0.000 0.929 225 V CB 2.046 33.761 31.823 -0.181 0.000 1.030 225 V HN 1.127 nan 8.190 nan 0.000 0.427 226 S N 2.677 118.186 115.700 -0.319 0.000 2.697 226 S HA 0.461 4.931 4.470 0.000 0.000 0.289 226 S C 0.427 174.856 174.600 -0.284 0.000 1.149 226 S CA -0.229 57.779 58.200 -0.319 0.000 0.850 226 S CB 2.219 65.198 63.200 -0.368 0.000 1.151 226 S HN 0.753 nan 8.310 nan 0.000 0.491 227 Q N 0.825 120.474 119.800 -0.252 0.000 2.167 227 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 227 Q C 1.048 176.913 176.000 -0.224 0.000 0.970 227 Q CA 2.348 57.975 55.803 -0.293 0.000 0.855 227 Q CB -0.234 28.322 28.738 -0.303 0.000 0.911 227 Q HN 0.781 nan 8.270 nan 0.000 0.438 228 D N -0.582 119.730 120.400 -0.146 0.000 2.392 228 D HA -0.175 4.465 4.640 0.000 0.000 0.228 228 D C -0.223 176.052 176.300 -0.042 0.000 1.003 228 D CA 0.429 54.379 54.000 -0.083 0.000 0.917 228 D CB -0.243 40.546 40.800 -0.019 0.000 0.890 228 D HN 0.306 nan 8.370 nan 0.000 0.532 229 R N -1.245 119.220 120.500 -0.059 0.000 3.776 229 R HA -0.137 4.203 4.340 0.000 0.000 0.312 229 R C -0.330 176.049 176.300 0.131 0.000 1.181 229 R CA 1.174 57.278 56.100 0.007 0.000 0.836 229 R CB -3.099 27.220 30.300 0.032 0.000 1.324 229 R HN 0.582 nan 8.270 nan 0.000 0.501 230 T N -3.489 111.117 114.554 0.087 0.000 2.893 230 T HA 0.557 4.907 4.350 0.000 0.000 0.291 230 T C -0.055 174.690 174.700 0.074 0.000 1.028 230 T CA -0.754 61.414 62.100 0.113 0.000 0.995 230 T CB 2.466 71.332 68.868 -0.003 0.000 1.051 230 T HN 0.293 nan 8.240 nan 0.000 0.470 231 C N 4.180 123.484 119.300 0.008 0.000 2.341 231 C HA 0.783 5.243 4.460 0.000 0.000 0.338 231 C C -0.283 174.598 174.990 -0.183 0.000 1.257 231 C CA -0.888 58.072 59.018 -0.096 0.000 1.883 231 C CB -1.309 26.277 27.740 -0.257 0.000 2.334 231 C HN 0.895 nan 8.230 nan 0.000 0.524 232 I N 6.391 126.864 120.570 -0.162 0.000 2.406 232 I HA 0.362 4.532 4.170 0.000 0.000 0.290 232 I C -0.626 175.237 176.117 -0.424 0.000 0.999 232 I CA -0.442 60.603 61.300 -0.426 0.000 1.124 232 I CB 1.594 39.172 38.000 -0.703 0.000 1.289 232 I HN 0.493 nan 8.210 nan 0.000 0.441 233 I N 6.002 126.304 120.570 -0.446 0.000 2.291 233 I HA 0.144 4.314 4.170 0.000 0.000 0.290 233 I C -0.769 175.243 176.117 -0.175 0.000 1.050 233 I CA 0.069 61.240 61.300 -0.214 0.000 1.245 233 I CB 0.155 38.006 38.000 -0.249 0.000 1.405 233 I HN 0.351 nan 8.210 nan 0.000 0.478 234 W N 5.934 127.271 121.300 0.061 0.000 2.322 234 W HA 0.527 5.187 4.660 0.000 0.000 0.307 234 W C 0.544 177.204 176.519 0.235 0.000 1.220 234 W CA -0.535 56.870 57.345 0.100 0.000 1.210 234 W CB 0.824 30.215 29.460 -0.116 0.000 1.223 234 W HN 0.430 nan 8.180 nan 0.000 0.511 235 T N 0.310 115.121 114.554 0.429 0.000 2.932 235 T HA 0.620 4.970 4.350 0.000 0.000 0.289 235 T C -0.937 173.753 174.700 -0.016 0.000 1.039 235 T CA -1.092 61.077 62.100 0.115 0.000 1.024 235 T CB 2.261 71.059 68.868 -0.116 0.000 1.090 235 T HN 0.490 nan 8.240 nan 0.000 0.496 236 Q N 0.372 119.960 119.800 -0.354 0.000 2.275 236 Q HA 0.234 4.574 4.340 0.000 0.000 0.258 236 Q C -0.662 175.125 176.000 -0.354 0.000 0.960 236 Q CA -0.599 54.848 55.803 -0.594 0.000 0.801 236 Q CB 1.867 29.782 28.738 -1.371 0.000 1.302 236 Q HN 0.733 nan 8.270 nan 0.000 0.433 237 D N 1.561 121.812 120.400 -0.247 0.000 2.234 237 D HA -0.025 4.615 4.640 0.000 0.000 0.205 237 D C 0.035 176.263 176.300 -0.120 0.000 0.962 237 D CA 1.104 55.015 54.000 -0.150 0.000 0.855 237 D CB 0.414 41.152 40.800 -0.103 0.000 0.951 237 D HN 0.611 nan 8.370 nan 0.000 0.500 238 N N -0.326 118.282 118.700 -0.153 0.000 2.494 238 N HA 0.073 4.813 4.740 0.000 0.000 0.270 238 N C -0.741 174.695 175.510 -0.123 0.000 1.285 238 N CA -0.604 52.384 53.050 -0.103 0.000 0.812 238 N CB 2.131 40.572 38.487 -0.076 0.000 1.557 238 N HN -0.193 nan 8.380 nan 0.000 0.487 239 E N 0.717 120.882 120.200 -0.058 0.000 2.442 239 E HA -0.079 4.271 4.350 0.000 0.000 0.262 239 E C -0.106 176.461 176.600 -0.056 0.000 1.004 239 E CA 0.527 56.907 56.400 -0.034 0.000 0.928 239 E CB 0.426 30.132 29.700 0.010 0.000 0.937 239 E HN 0.679 nan 8.360 nan 0.000 0.446 240 Q N 1.451 121.219 119.800 -0.053 0.000 0.481 240 Q HA -0.231 4.109 4.340 0.000 0.000 0.316 240 Q C 0.127 176.058 176.000 -0.115 0.000 1.083 240 Q CA 0.676 56.443 55.803 -0.059 0.000 0.307 240 Q CB -1.652 27.066 28.738 -0.033 0.000 5.524 240 Q HN 1.276 nan 8.270 nan 0.000 0.325 241 G N -1.332 107.416 108.800 -0.087 0.000 2.796 241 G HA2 -0.047 3.913 3.960 0.000 0.000 0.226 241 G HA3 -0.047 3.913 3.960 0.000 0.000 0.226 241 G C -2.318 172.500 174.900 -0.136 0.000 1.381 241 G CA -0.267 44.774 45.100 -0.098 0.000 0.867 241 G HN 1.093 nan 8.290 nan 0.000 0.552 242 P HA 0.479 nan 4.420 nan 0.000 0.279 242 P C -0.881 176.341 177.300 -0.130 0.000 1.252 242 P CA -0.485 62.584 63.100 -0.052 0.000 0.811 242 P CB 0.643 32.346 31.700 0.005 0.000 1.035 243 W N 1.459 122.780 121.300 0.034 0.000 2.351 243 W HA 0.341 5.001 4.660 0.000 0.000 0.311 243 W C 0.324 176.941 176.519 0.164 0.000 1.168 243 W CA -0.338 57.057 57.345 0.083 0.000 1.200 243 W CB 1.214 30.706 29.460 0.054 0.000 1.221 243 W HN 0.126 nan 8.180 nan 0.000 0.519 244 K N 2.844 123.477 120.400 0.389 0.000 2.183 244 K HA 0.257 4.577 4.320 0.000 0.000 0.274 244 K C -0.363 176.354 176.600 0.196 0.000 1.009 244 K CA -0.751 55.678 56.287 0.236 0.000 0.888 244 K CB 1.130 33.694 32.500 0.108 0.000 1.078 244 K HN 0.177 nan 8.250 nan 0.000 0.459 245 K N 1.563 121.976 120.400 0.021 0.000 2.248 245 K HA 0.289 4.609 4.320 0.000 0.000 0.281 245 K C -1.028 175.432 176.600 -0.234 0.000 1.054 245 K CA -0.179 55.905 56.287 -0.337 0.000 0.903 245 K CB 0.691 32.983 32.500 -0.347 0.000 1.077 245 K HN 0.548 nan 8.250 nan 0.000 0.474 246 T N 4.822 119.200 114.554 -0.293 0.000 3.089 246 T HA 0.186 4.536 4.350 0.000 0.000 0.340 246 T C -0.310 174.259 174.700 -0.218 0.000 1.008 246 T CA -0.656 61.361 62.100 -0.139 0.000 1.096 246 T CB 0.326 69.227 68.868 0.055 0.000 1.024 246 T HN 0.528 nan 8.240 nan 0.000 0.477 247 L N 3.879 124.966 121.223 -0.226 0.000 2.559 247 L HA 0.076 4.417 4.340 0.000 0.000 0.274 247 L C 1.617 178.359 176.870 -0.213 0.000 1.205 247 L CA -0.182 54.510 54.840 -0.247 0.000 0.907 247 L CB 0.576 42.515 42.059 -0.200 0.000 1.153 247 L HN 0.597 nan 8.230 nan 0.000 0.490 248 L N 5.392 126.426 121.223 -0.315 0.000 1.971 248 L HA -0.158 4.182 4.340 0.000 0.000 0.215 248 L C 0.854 177.518 176.870 -0.343 0.000 1.072 248 L CA 1.908 56.487 54.840 -0.435 0.000 0.758 248 L CB -0.192 41.489 42.059 -0.629 0.000 0.889 248 L HN 0.710 nan 8.230 nan 0.000 0.433 249 K N -2.179 118.029 120.400 -0.321 0.000 2.443 249 K HA 0.335 4.655 4.320 0.000 0.000 0.251 249 K C 0.414 176.910 176.600 -0.174 0.000 0.972 249 K CA -0.588 55.560 56.287 -0.231 0.000 0.833 249 K CB 1.309 33.630 32.500 -0.298 0.000 1.317 249 K HN -0.021 nan 8.250 nan 0.000 0.441 250 E N 0.658 120.787 120.200 -0.118 0.000 2.107 250 E HA -0.097 4.253 4.350 0.000 0.000 0.191 250 E C -0.504 176.029 176.600 -0.112 0.000 0.982 250 E CA 1.104 57.445 56.400 -0.098 0.000 0.809 250 E CB 0.132 29.795 29.700 -0.063 0.000 0.756 250 E HN 0.507 nan 8.360 nan 0.000 0.459 251 E N 1.362 121.480 120.200 -0.137 0.000 2.343 251 E HA 0.155 4.505 4.350 0.000 0.000 0.269 251 E C -0.465 176.021 176.600 -0.189 0.000 1.047 251 E CA -0.203 56.113 56.400 -0.140 0.000 0.874 251 E CB 0.839 30.460 29.700 -0.132 0.000 1.033 251 E HN -0.078 nan 8.360 nan 0.000 0.409 252 K N 1.481 121.809 120.400 -0.120 0.000 2.319 252 K HA 0.143 4.463 4.320 0.000 0.000 0.265 252 K C -0.306 176.239 176.600 -0.093 0.000 1.000 252 K CA -0.098 56.148 56.287 -0.068 0.000 0.943 252 K CB 0.349 32.837 32.500 -0.021 0.000 0.950 252 K HN 0.343 nan 8.250 nan 0.000 0.485 253 F N 2.722 122.653 119.950 -0.033 0.000 2.450 253 F HA 0.060 4.587 4.527 0.000 0.000 0.339 253 F C -0.783 175.017 175.800 -0.000 0.000 1.146 253 F CA -1.493 56.505 58.000 -0.003 0.000 1.267 253 F CB 0.382 39.379 39.000 -0.006 0.000 1.178 253 F HN 0.500 nan 8.300 nan 0.000 0.585 254 P HA -0.118 nan 4.420 nan 0.000 0.225 254 P C -0.247 177.123 177.300 0.116 0.000 1.148 254 P CA 1.402 64.577 63.100 0.124 0.000 0.779 254 P CB 0.346 32.117 31.700 0.119 0.000 0.780 255 D N -2.148 118.338 120.400 0.143 0.000 2.626 255 D HA 0.163 4.803 4.640 0.000 0.000 0.278 255 D C -0.875 175.442 176.300 0.028 0.000 1.211 255 D CA -0.882 53.174 54.000 0.094 0.000 0.903 255 D CB 2.103 42.979 40.800 0.127 0.000 1.408 255 D HN -0.411 nan 8.370 nan 0.000 0.454 256 V N 2.020 121.905 119.914 -0.048 0.000 2.557 256 V HA 0.038 4.158 4.120 0.000 0.000 0.301 256 V C 0.506 176.336 176.094 -0.441 0.000 1.026 256 V CA 0.369 62.490 62.300 -0.297 0.000 1.137 256 V CB -0.170 31.372 31.823 -0.468 0.000 0.917 256 V HN 0.275 nan 8.190 nan 0.000 0.484 257 L N 4.740 125.678 121.223 -0.474 0.000 2.395 257 L HA 0.249 4.589 4.340 0.000 0.000 0.269 257 L C 0.418 176.938 176.870 -0.584 0.000 1.133 257 L CA 0.213 54.800 54.840 -0.422 0.000 0.812 257 L CB 0.795 42.607 42.059 -0.412 0.000 1.125 257 L HN 0.722 nan 8.230 nan 0.000 0.452 258 W N 0.081 121.313 121.300 -0.112 0.000 2.942 258 W HA 0.271 4.931 4.660 0.000 0.000 0.260 258 W C 0.440 176.909 176.519 -0.083 0.000 1.101 258 W CA -0.313 56.983 57.345 -0.083 0.000 1.436 258 W CB 0.604 30.030 29.460 -0.056 0.000 0.883 258 W HN 0.226 nan 8.180 nan 0.000 0.646 259 R N 0.491 121.054 120.500 0.103 0.000 2.740 259 R HA 0.751 5.091 4.340 0.000 0.000 0.273 259 R C -1.161 175.112 176.300 -0.045 0.000 0.998 259 R CA -0.795 55.329 56.100 0.041 0.000 0.900 259 R CB 1.565 31.908 30.300 0.072 0.000 1.223 259 R HN -0.145 nan 8.270 nan 0.000 0.466 260 A N 0.664 123.447 122.820 -0.063 0.000 2.398 260 A HA 0.622 4.943 4.320 0.000 0.000 0.301 260 A C -1.006 176.493 177.584 -0.143 0.000 1.041 260 A CA -0.540 51.400 52.037 -0.161 0.000 0.711 260 A CB 1.867 20.738 19.000 -0.215 0.000 1.240 260 A HN 0.493 nan 8.150 nan 0.000 0.420 261 S N 1.580 117.155 115.700 -0.208 0.000 2.557 261 S HA 0.690 5.160 4.470 0.000 0.000 0.291 261 S C -1.524 172.976 174.600 -0.166 0.000 1.116 261 S CA -0.344 57.804 58.200 -0.088 0.000 0.992 261 S CB 0.491 63.704 63.200 0.022 0.000 1.028 261 S HN 0.574 nan 8.310 nan 0.000 0.484 262 W N 3.343 124.731 121.300 0.146 0.000 2.438 262 W HA 0.465 5.125 4.660 0.000 0.000 0.324 262 W C 0.805 177.407 176.519 0.139 0.000 1.119 262 W CA -0.692 56.743 57.345 0.151 0.000 1.221 262 W CB 1.315 30.884 29.460 0.182 0.000 1.253 262 W HN 0.762 nan 8.180 nan 0.000 0.555 263 S N 2.465 118.409 115.700 0.408 0.000 2.584 263 S HA 0.161 4.631 4.470 0.000 0.000 0.270 263 S C 0.953 175.701 174.600 0.246 0.000 1.346 263 S CA -0.642 57.717 58.200 0.265 0.000 1.018 263 S CB 0.817 64.149 63.200 0.221 0.000 0.899 263 S HN 0.551 nan 8.310 nan 0.000 0.542 264 L N 0.822 122.147 121.223 0.171 0.000 1.994 264 L HA -0.012 4.328 4.340 0.000 0.000 0.208 264 L C 1.565 178.509 176.870 0.123 0.000 1.071 264 L CA 1.494 56.419 54.840 0.141 0.000 0.745 264 L CB -0.912 41.201 42.059 0.091 0.000 0.892 264 L HN 0.935 nan 8.230 nan 0.000 0.431 265 S N -1.841 113.922 115.700 0.105 0.000 2.570 265 S HA 0.634 5.104 4.470 0.000 0.000 0.286 265 S C 0.214 174.872 174.600 0.097 0.000 1.099 265 S CA 0.031 58.285 58.200 0.091 0.000 0.913 265 S CB 2.334 65.574 63.200 0.067 0.000 1.085 265 S HN 0.504 nan 8.310 nan 0.000 0.480 266 G N 2.152 111.004 108.800 0.086 0.000 2.316 266 G HA2 -0.196 3.764 3.960 0.000 0.000 0.203 266 G HA3 -0.196 3.764 3.960 0.000 0.000 0.203 266 G C 0.280 175.244 174.900 0.107 0.000 0.999 266 G CA 0.100 45.252 45.100 0.087 0.000 0.649 266 G HN 1.658 nan 8.290 nan 0.000 0.489 267 N N -0.842 117.944 118.700 0.144 0.000 2.696 267 N HA -0.135 4.605 4.740 0.000 0.000 0.256 267 N C -0.250 175.548 175.510 0.480 0.000 1.031 267 N CA 1.090 54.263 53.050 0.206 0.000 0.730 267 N CB -1.031 37.383 38.487 -0.122 0.000 0.894 267 N HN 1.088 nan 8.380 nan 0.000 0.544 268 V N 1.527 121.724 119.914 0.473 0.000 2.347 268 V HA 0.424 4.544 4.120 0.000 0.000 0.280 268 V C 0.478 176.753 176.094 0.302 0.000 1.021 268 V CA -0.923 61.613 62.300 0.393 0.000 0.847 268 V CB 1.474 33.436 31.823 0.231 0.000 0.990 268 V HN 0.307 nan 8.190 nan 0.000 0.444 269 L N 5.142 126.471 121.223 0.178 0.000 2.331 269 L HA 0.719 5.059 4.340 0.000 0.000 0.278 269 L C 0.456 177.303 176.870 -0.039 0.000 1.106 269 L CA 0.209 54.891 54.840 -0.263 0.000 0.824 269 L CB 1.000 42.760 42.059 -0.500 0.000 1.142 269 L HN 0.760 nan 8.230 nan 0.000 0.443 270 A N 6.016 128.765 122.820 -0.118 0.000 2.267 270 A HA 0.618 4.938 4.320 0.000 0.000 0.315 270 A C -1.082 176.469 177.584 -0.054 0.000 1.297 270 A CA -0.494 51.529 52.037 -0.023 0.000 0.865 270 A CB 0.429 19.428 19.000 -0.001 0.000 1.165 270 A HN 0.621 nan 8.150 nan 0.000 0.513 271 L N 2.129 123.360 121.223 0.015 0.000 2.309 271 L HA 0.615 4.955 4.340 0.000 0.000 0.282 271 L C 0.064 176.918 176.870 -0.027 0.000 1.036 271 L CA 0.490 55.301 54.840 -0.049 0.000 0.806 271 L CB 2.011 44.035 42.059 -0.058 0.000 1.220 271 L HN 0.571 nan 8.230 nan 0.000 0.429 272 S N 2.132 117.809 115.700 -0.039 0.000 2.519 272 S HA 0.853 5.323 4.470 0.000 0.000 0.309 272 S C -0.088 174.548 174.600 0.059 0.000 1.100 272 S CA -0.582 57.633 58.200 0.026 0.000 1.059 272 S CB 1.540 64.777 63.200 0.062 0.000 1.008 272 S HN 0.838 nan 8.310 nan 0.000 0.478 273 G N 0.691 109.542 108.800 0.085 0.000 2.537 273 G HA2 0.558 4.518 3.960 0.000 0.000 0.308 273 G HA3 0.558 4.518 3.960 0.000 0.000 0.308 273 G C 0.699 175.766 174.900 0.278 0.000 1.237 273 G CA -0.661 44.524 45.100 0.141 0.000 0.968 273 G HN 0.748 nan 8.290 nan 0.000 0.481 274 G N -0.339 108.698 108.800 0.395 0.000 2.679 274 G HA2 -0.025 3.935 3.960 0.000 0.000 0.212 274 G HA3 -0.025 3.935 3.960 0.000 0.000 0.212 274 G C 0.898 175.911 174.900 0.188 0.000 1.137 274 G CA 1.085 46.416 45.100 0.386 0.000 0.787 274 G HN 0.667 nan 8.290 nan 0.000 0.534 275 D N -0.092 120.399 120.400 0.151 0.000 2.323 275 D HA -0.017 4.623 4.640 0.000 0.000 0.239 275 D C 0.968 177.318 176.300 0.082 0.000 1.129 275 D CA -0.398 53.666 54.000 0.108 0.000 0.865 275 D CB -0.790 40.080 40.800 0.116 0.000 0.913 275 D HN 0.207 nan 8.370 nan 0.000 0.517 276 N N -0.827 117.919 118.700 0.077 0.000 2.713 276 N HA -0.267 4.473 4.740 0.000 0.000 0.251 276 N C -0.658 174.879 175.510 0.045 0.000 1.117 276 N CA 1.056 54.133 53.050 0.045 0.000 0.770 276 N CB -0.698 37.801 38.487 0.020 0.000 1.137 276 N HN 0.210 nan 8.380 nan 0.000 0.566 277 K N -0.411 120.028 120.400 0.066 0.000 2.156 277 K HA 0.640 4.961 4.320 0.000 0.000 0.254 277 K C -1.048 175.588 176.600 0.061 0.000 0.950 277 K CA -0.735 55.590 56.287 0.062 0.000 0.849 277 K CB 1.586 34.137 32.500 0.084 0.000 1.100 277 K HN -0.034 nan 8.250 nan 0.000 0.434 278 V N 3.572 123.513 119.914 0.045 0.000 2.384 278 V HA 0.410 4.531 4.120 0.000 0.000 0.287 278 V C -0.599 175.516 176.094 0.035 0.000 1.020 278 V CA -0.737 61.586 62.300 0.039 0.000 0.850 278 V CB 1.385 33.222 31.823 0.022 0.000 0.987 278 V HN 0.965 nan 8.190 nan 0.000 0.436 279 T N 3.898 118.495 114.554 0.072 0.000 2.779 279 T HA 0.749 5.099 4.350 0.000 0.000 0.280 279 T C -0.703 173.959 174.700 -0.062 0.000 0.987 279 T CA -0.611 61.497 62.100 0.014 0.000 0.966 279 T CB 1.044 70.061 68.868 0.248 0.000 0.933 279 T HN 0.309 nan 8.240 nan 0.000 0.442 280 L N 3.487 124.561 121.223 -0.249 0.000 2.275 280 L HA 0.613 4.953 4.340 0.000 0.000 0.288 280 L C -0.826 175.862 176.870 -0.304 0.000 1.046 280 L CA -0.845 53.908 54.840 -0.144 0.000 0.805 280 L CB 0.868 42.886 42.059 -0.068 0.000 1.193 280 L HN 0.672 nan 8.230 nan 0.000 0.426 281 W N 3.316 124.693 121.300 0.128 0.000 2.781 281 W HA 0.643 5.303 4.660 0.000 0.000 0.345 281 W C -0.294 176.459 176.519 0.390 0.000 1.085 281 W CA -0.610 56.891 57.345 0.259 0.000 1.198 281 W CB 1.784 31.409 29.460 0.275 0.000 1.423 281 W HN 0.326 nan 8.180 nan 0.000 0.532 282 K N -0.037 120.737 120.400 0.624 0.000 2.466 282 K HA 0.658 4.979 4.320 0.000 0.000 0.260 282 K C -1.329 175.189 176.600 -0.136 0.000 1.011 282 K CA -1.081 55.383 56.287 0.295 0.000 0.871 282 K CB 2.461 35.038 32.500 0.128 0.000 1.404 282 K HN 0.458 nan 8.250 nan 0.000 0.450 283 E N 0.906 120.765 120.200 -0.567 0.000 2.191 283 E HA 0.159 4.509 4.350 0.000 0.000 0.278 283 E C -0.935 175.456 176.600 -0.348 0.000 0.972 283 E CA -0.801 55.092 56.400 -0.844 0.000 0.804 283 E CB 1.105 30.209 29.700 -0.994 0.000 1.110 283 E HN 0.668 nan 8.360 nan 0.000 0.394 284 N N 2.794 121.335 118.700 -0.264 0.000 2.725 284 N HA 0.147 4.887 4.740 0.000 0.000 0.312 284 N C 0.764 176.217 175.510 -0.096 0.000 1.295 284 N CA -0.501 52.476 53.050 -0.122 0.000 0.914 284 N CB 0.252 38.704 38.487 -0.059 0.000 1.177 284 N HN 0.442 nan 8.380 nan 0.000 0.601 285 L N -0.624 120.569 121.223 -0.050 0.000 2.042 285 L HA -0.124 4.216 4.340 0.000 0.000 0.210 285 L C 1.770 178.625 176.870 -0.025 0.000 1.076 285 L CA 1.419 56.241 54.840 -0.031 0.000 0.749 285 L CB -0.425 41.624 42.059 -0.016 0.000 0.893 285 L HN 0.575 nan 8.230 nan 0.000 0.432 286 E N -0.053 120.134 120.200 -0.022 0.000 2.409 286 E HA -0.067 4.283 4.350 0.000 0.000 0.198 286 E C 1.596 178.193 176.600 -0.005 0.000 1.024 286 E CA 0.899 57.295 56.400 -0.008 0.000 0.861 286 E CB -0.210 29.491 29.700 0.002 0.000 0.788 286 E HN 0.540 nan 8.360 nan 0.000 0.521 287 G N 1.065 109.846 108.800 -0.031 0.000 2.131 287 G HA2 -0.272 3.688 3.960 0.000 0.000 0.223 287 G HA3 -0.272 3.688 3.960 0.000 0.000 0.223 287 G C 0.180 175.082 174.900 0.003 0.000 0.990 287 G CA 0.429 45.519 45.100 -0.016 0.000 0.671 287 G HN 0.253 nan 8.290 nan 0.000 0.521 288 K N -1.377 119.004 120.400 -0.031 0.000 2.245 288 K HA 0.771 5.091 4.320 0.000 0.000 0.234 288 K C -0.618 175.952 176.600 -0.050 0.000 1.021 288 K CA -0.736 55.596 56.287 0.075 0.000 0.898 288 K CB 0.896 33.451 32.500 0.092 0.000 1.163 288 K HN 0.168 nan 8.250 nan 0.000 0.459 289 W N 1.246 122.604 121.300 0.097 0.000 2.632 289 W HA 0.363 5.024 4.660 0.000 0.000 0.328 289 W C -0.510 176.211 176.519 0.336 0.000 1.044 289 W CA -0.358 57.100 57.345 0.187 0.000 1.225 289 W CB 1.311 30.830 29.460 0.099 0.000 1.396 289 W HN 0.523 nan 8.180 nan 0.000 0.499 290 E N 2.099 122.658 120.200 0.599 0.000 2.367 290 E HA 0.631 4.982 4.350 0.000 0.000 0.273 290 E C -2.841 173.946 176.600 0.313 0.000 0.903 290 E CA -2.630 54.051 56.400 0.467 0.000 0.764 290 E CB 2.270 32.091 29.700 0.202 0.000 1.252 290 E HN -0.063 nan 8.360 nan 0.000 0.446 291 P HA 0.212 nan 4.420 nan 0.000 0.270 291 P C -1.089 176.128 177.300 -0.139 0.000 1.223 291 P CA 0.075 62.945 63.100 -0.384 0.000 0.785 291 P CB 0.882 32.313 31.700 -0.448 0.000 0.923 292 A N 0.000 122.732 122.820 -0.146 0.000 2.254 292 A HA 0.000 4.320 4.320 0.000 0.000 0.244 292 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 292 A CB 0.000 19.011 19.000 0.018 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486