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_C 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 0.000 176.082 176.094 -0.020 0.000 1.182 2 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 2 V CB 0.000 31.823 31.823 0.001 0.000 1.184 3 V N 3.048 122.950 119.914 -0.020 0.000 2.406 3 V HA 0.438 4.558 4.120 0.000 0.000 0.272 3 V C 0.235 176.278 176.094 -0.085 0.000 1.043 3 V CA -0.125 62.143 62.300 -0.053 0.000 0.915 3 V CB 1.665 33.466 31.823 -0.037 0.000 0.988 3 V HN 0.556 nan 8.190 nan 0.000 0.466 4 I N 5.365 125.799 120.570 -0.227 0.000 2.257 4 I HA 0.395 4.565 4.170 0.000 0.000 0.290 4 I C 0.941 176.822 176.117 -0.393 0.000 1.137 4 I CA 0.434 61.419 61.300 -0.526 0.000 1.255 4 I CB 0.550 37.997 38.000 -0.922 0.000 1.485 4 I HN 0.671 nan 8.210 nan 0.000 0.534 5 A N 3.927 126.635 122.820 -0.187 0.000 2.366 5 A HA 0.266 4.586 4.320 0.000 0.000 0.249 5 A C 0.920 178.444 177.584 -0.100 0.000 1.084 5 A CA -0.272 51.702 52.037 -0.105 0.000 0.794 5 A CB 0.042 19.022 19.000 -0.033 0.000 1.034 5 A HN 0.713 nan 8.150 nan 0.000 0.491 6 N N -0.791 117.873 118.700 -0.060 0.000 2.666 6 N HA -0.220 4.520 4.740 0.000 0.000 0.274 6 N C 0.949 176.438 175.510 -0.034 0.000 1.043 6 N CA 0.809 53.842 53.050 -0.029 0.000 0.782 6 N CB -0.664 37.821 38.487 -0.002 0.000 0.912 6 N HN 0.877 nan 8.380 nan 0.000 0.556 7 A N 1.242 124.031 122.820 -0.051 0.000 1.878 7 A HA 0.008 4.328 4.320 0.000 0.000 0.213 7 A C 0.783 178.326 177.584 -0.067 0.000 1.192 7 A CA 0.962 52.996 52.037 -0.005 0.000 0.619 7 A CB 0.167 19.159 19.000 -0.013 0.000 0.837 7 A HN 0.608 nan 8.150 nan 0.000 0.446 8 H N -1.973 117.102 119.070 0.008 0.000 2.771 8 H HA 0.298 4.854 4.556 0.000 0.000 0.367 8 H C -0.195 175.113 175.328 -0.034 0.000 1.172 8 H CA -0.780 55.256 56.048 -0.019 0.000 1.186 8 H CB 1.320 31.049 29.762 -0.056 0.000 1.790 8 H HN 0.227 nan 8.280 nan 0.000 0.556 9 N N 0.466 119.217 118.700 0.086 0.000 2.353 9 N HA -0.007 4.733 4.740 0.000 0.000 0.185 9 N C -0.081 175.437 175.510 0.014 0.000 1.098 9 N CA 0.482 53.551 53.050 0.032 0.000 0.872 9 N CB 0.912 39.407 38.487 0.013 0.000 0.970 9 N HN 0.579 nan 8.380 nan 0.000 0.467 10 E N 0.301 120.509 120.200 0.013 0.000 2.264 10 E HA 0.174 4.524 4.350 0.000 0.000 0.260 10 E C -0.403 176.128 176.600 -0.116 0.000 0.961 10 E CA -1.099 55.269 56.400 -0.052 0.000 0.834 10 E CB 1.952 31.608 29.700 -0.073 0.000 1.230 10 E HN -0.102 nan 8.360 nan 0.000 0.412 11 L N 1.711 122.841 121.223 -0.155 0.000 2.540 11 L HA 0.059 4.399 4.340 0.000 0.000 0.276 11 L C -0.457 176.133 176.870 -0.467 0.000 1.212 11 L CA 0.668 55.375 54.840 -0.221 0.000 0.893 11 L CB -0.091 41.882 42.059 -0.143 0.000 1.138 11 L HN 0.365 nan 8.230 nan 0.000 0.491 12 I N 6.005 126.356 120.570 -0.366 0.000 2.428 12 I HA 0.147 4.317 4.170 0.000 0.000 0.289 12 I C 0.594 176.505 176.117 -0.345 0.000 1.019 12 I CA -0.517 60.536 61.300 -0.413 0.000 1.351 12 I CB 0.793 38.673 38.000 -0.200 0.000 1.412 12 I HN 0.674 nan 8.210 nan 0.000 0.513 13 H N 2.380 121.402 119.070 -0.080 0.000 2.639 13 H HA 0.292 4.848 4.556 0.000 0.000 0.267 13 H C -0.417 174.911 175.328 0.000 0.000 0.958 13 H CA 0.195 56.236 56.048 -0.012 0.000 1.221 13 H CB 0.570 30.405 29.762 0.122 0.000 1.446 13 H HN 0.538 nan 8.280 nan 0.000 0.512 14 D N -0.488 119.962 120.400 0.083 0.000 2.706 14 D HA 0.505 5.145 4.640 0.000 0.000 0.225 14 D C -1.419 174.921 176.300 0.067 0.000 1.241 14 D CA -0.480 53.570 54.000 0.084 0.000 0.784 14 D CB 1.899 42.769 40.800 0.117 0.000 1.521 14 D HN 0.112 nan 8.370 nan 0.000 0.461 15 A N 1.741 124.615 122.820 0.090 0.000 2.442 15 A HA 0.648 4.968 4.320 0.000 0.000 0.284 15 A C -1.573 176.104 177.584 0.155 0.000 1.058 15 A CA -0.506 51.599 52.037 0.114 0.000 0.738 15 A CB 1.152 20.195 19.000 0.072 0.000 1.242 15 A HN 0.306 nan 8.150 nan 0.000 0.421 16 V N 3.536 123.588 119.914 0.231 0.000 2.638 16 V HA 0.464 4.584 4.120 0.000 0.000 0.306 16 V C 0.050 176.385 176.094 0.403 0.000 1.052 16 V CA -0.545 61.937 62.300 0.302 0.000 0.885 16 V CB 1.680 33.718 31.823 0.358 0.000 0.999 16 V HN 0.871 nan 8.190 nan 0.000 0.424 17 L N 3.610 124.982 121.223 0.249 0.000 2.456 17 L HA 0.433 4.773 4.340 0.000 0.000 0.257 17 L C 0.587 177.394 176.870 -0.106 0.000 1.162 17 L CA -0.403 54.497 54.840 0.100 0.000 0.808 17 L CB 0.968 43.045 42.059 0.031 0.000 1.136 17 L HN 0.866 nan 8.230 nan 0.000 0.466 18 D N -0.433 119.622 120.400 -0.575 0.000 2.478 18 D HA -0.102 4.538 4.640 0.000 0.000 0.274 18 D C 0.836 176.956 176.300 -0.300 0.000 1.234 18 D CA -0.238 53.222 54.000 -0.899 0.000 1.069 18 D CB 0.306 40.261 40.800 -1.407 0.000 1.113 18 D HN 0.522 nan 8.370 nan 0.000 0.571 19 Y N -0.524 119.529 120.300 -0.412 0.000 2.315 19 Y HA -0.220 4.330 4.550 0.000 0.000 0.288 19 Y C 1.565 177.188 175.900 -0.462 0.000 1.154 19 Y CA 1.487 59.329 58.100 -0.430 0.000 1.229 19 Y CB -0.283 37.779 38.460 -0.663 0.000 0.980 19 Y HN 0.359 nan 8.280 nan 0.000 0.540 20 Y N -0.741 119.454 120.300 -0.176 0.000 2.517 20 Y HA 0.239 4.789 4.550 0.000 0.000 0.281 20 Y C 1.888 177.683 175.900 -0.174 0.000 1.125 20 Y CA 0.315 58.295 58.100 -0.199 0.000 1.283 20 Y CB 0.011 38.403 38.460 -0.113 0.000 1.042 20 Y HN 0.111 nan 8.280 nan 0.000 0.547 21 G N 1.003 109.770 108.800 -0.056 0.000 2.212 21 G HA2 -0.308 3.652 3.960 0.000 0.000 0.255 21 G HA3 -0.308 3.652 3.960 0.000 0.000 0.255 21 G C 0.791 175.681 174.900 -0.016 0.000 1.062 21 G CA 0.782 45.856 45.100 -0.043 0.000 0.815 21 G HN 0.436 nan 8.290 nan 0.000 0.497 22 K N -1.148 119.237 120.400 -0.025 0.000 2.485 22 K HA 0.185 4.505 4.320 0.000 0.000 0.200 22 K C 1.141 177.736 176.600 -0.008 0.000 1.352 22 K CA -0.342 55.940 56.287 -0.008 0.000 0.953 22 K CB 0.627 33.124 32.500 -0.004 0.000 1.387 22 K HN 0.238 nan 8.250 nan 0.000 0.512 23 R N 1.929 122.378 120.500 -0.086 0.000 2.229 23 R HA 0.239 4.579 4.340 0.000 0.000 0.328 23 R C -1.251 175.066 176.300 0.028 0.000 1.009 23 R CA -0.453 55.619 56.100 -0.048 0.000 0.864 23 R CB 0.863 31.052 30.300 -0.186 0.000 1.085 23 R HN 0.005 nan 8.270 nan 0.000 0.453 24 L N 3.490 124.864 121.223 0.252 0.000 2.322 24 L HA 0.646 4.986 4.340 0.000 0.000 0.279 24 L C -1.164 176.013 176.870 0.511 0.000 1.036 24 L CA -0.077 54.980 54.840 0.362 0.000 0.807 24 L CB 1.794 44.021 42.059 0.279 0.000 1.226 24 L HN 0.742 nan 8.230 nan 0.000 0.433 25 A N 2.683 125.814 122.820 0.518 0.000 2.335 25 A HA 0.725 5.045 4.320 0.000 0.000 0.304 25 A C -0.462 177.237 177.584 0.192 0.000 1.118 25 A CA -0.060 52.140 52.037 0.273 0.000 0.757 25 A CB 0.899 19.947 19.000 0.081 0.000 1.188 25 A HN 0.785 nan 8.150 nan 0.000 0.460 26 T N -1.056 113.596 114.554 0.164 0.000 2.887 26 T HA 0.711 5.061 4.350 0.000 0.000 0.288 26 T C -0.192 174.548 174.700 0.067 0.000 1.021 26 T CA -0.466 61.736 62.100 0.170 0.000 1.000 26 T CB 0.879 69.950 68.868 0.338 0.000 1.034 26 T HN 1.689 nan 8.240 nan 0.000 0.467 27 C N 1.046 120.302 119.300 -0.072 0.000 2.698 27 C HA 0.994 5.454 4.460 0.000 0.000 0.309 27 C C -0.079 174.687 174.990 -0.373 0.000 1.186 27 C CA -0.372 58.531 59.018 -0.191 0.000 1.474 27 C CB 0.786 28.479 27.740 -0.079 0.000 2.020 27 C HN 1.398 nan 8.230 nan 0.000 0.474 28 S N 1.069 116.477 115.700 -0.487 0.000 2.705 28 S HA 0.571 5.041 4.470 0.000 0.000 0.280 28 S C 0.421 174.811 174.600 -0.351 0.000 1.174 28 S CA 0.129 57.975 58.200 -0.590 0.000 0.823 28 S CB 1.129 63.828 63.200 -0.835 0.000 1.162 28 S HN 0.922 nan 8.310 nan 0.000 0.487 29 S N 0.979 116.469 115.700 -0.350 0.000 2.469 29 S HA -0.070 4.400 4.470 0.000 0.000 0.238 29 S C 1.079 175.604 174.600 -0.126 0.000 0.998 29 S CA 1.562 59.684 58.200 -0.130 0.000 0.957 29 S CB -0.838 62.336 63.200 -0.042 0.000 0.764 29 S HN 0.862 nan 8.310 nan 0.000 0.514 30 D N 0.879 121.208 120.400 -0.119 0.000 2.392 30 D HA -0.077 4.563 4.640 0.000 0.000 0.228 30 D C 0.396 176.673 176.300 -0.038 0.000 1.003 30 D CA 0.292 54.263 54.000 -0.048 0.000 0.917 30 D CB -0.593 40.219 40.800 0.019 0.000 0.890 30 D HN 0.291 nan 8.370 nan 0.000 0.532 31 K N -1.606 118.749 120.400 -0.076 0.000 3.391 31 K HA -0.157 4.163 4.320 0.000 0.000 0.307 31 K C -0.260 176.356 176.600 0.027 0.000 1.304 31 K CA 1.238 57.504 56.287 -0.034 0.000 0.904 31 K CB -2.603 29.900 32.500 0.005 0.000 1.293 31 K HN 0.581 nan 8.250 nan 0.000 0.470 32 T N -2.071 112.479 114.554 -0.006 0.000 2.907 32 T HA 0.744 5.094 4.350 0.000 0.000 0.292 32 T C -0.067 174.618 174.700 -0.024 0.000 1.043 32 T CA -1.215 60.883 62.100 -0.002 0.000 1.003 32 T CB 1.898 70.767 68.868 0.001 0.000 1.084 32 T HN 0.062 nan 8.240 nan 0.000 0.483 33 I N 1.515 121.980 120.570 -0.174 0.000 2.428 33 I HA 0.516 4.686 4.170 0.000 0.000 0.296 33 I C 0.211 176.149 176.117 -0.298 0.000 0.985 33 I CA -0.881 60.265 61.300 -0.255 0.000 1.260 33 I CB 1.217 38.889 38.000 -0.547 0.000 1.389 33 I HN 0.726 nan 8.210 nan 0.000 0.484 34 K N 5.342 125.618 120.400 -0.208 0.000 2.397 34 K HA 0.619 4.939 4.320 0.000 0.000 0.253 34 K C -1.163 175.124 176.600 -0.521 0.000 0.932 34 K CA -0.745 55.277 56.287 -0.441 0.000 0.795 34 K CB 2.667 34.871 32.500 -0.493 0.000 1.159 34 K HN 0.348 nan 8.250 nan 0.000 0.424 35 I N 3.798 123.932 120.570 -0.727 0.000 2.362 35 I HA 0.370 4.540 4.170 0.000 0.000 0.289 35 I C -0.626 175.175 176.117 -0.526 0.000 0.994 35 I CA -0.567 60.428 61.300 -0.508 0.000 1.158 35 I CB 0.353 37.970 38.000 -0.639 0.000 1.315 35 I HN 0.469 nan 8.210 nan 0.000 0.451 36 F N 3.714 123.678 119.950 0.022 0.000 2.482 36 F HA 0.395 4.922 4.527 0.000 0.000 0.331 36 F C 0.895 176.749 175.800 0.090 0.000 1.115 36 F CA -0.772 57.259 58.000 0.051 0.000 0.955 36 F CB 1.654 40.672 39.000 0.029 0.000 1.136 36 F HN 0.333 nan 8.300 nan 0.000 0.452 37 E N 2.403 122.756 120.200 0.255 0.000 2.283 37 E HA 0.444 4.794 4.350 0.000 0.000 0.278 37 E C -0.943 175.764 176.600 0.178 0.000 1.027 37 E CA -0.249 56.259 56.400 0.179 0.000 0.843 37 E CB 2.131 31.908 29.700 0.128 0.000 1.062 37 E HN 0.303 nan 8.360 nan 0.000 0.401 38 V N 3.551 123.537 119.914 0.120 0.000 2.656 38 V HA 0.263 4.383 4.120 0.000 0.000 0.307 38 V C 0.522 176.647 176.094 0.053 0.000 1.051 38 V CA -0.587 61.769 62.300 0.094 0.000 0.893 38 V CB 2.032 33.900 31.823 0.075 0.000 0.999 38 V HN 0.635 nan 8.190 nan 0.000 0.426 39 E N 2.233 122.458 120.200 0.043 0.000 3.471 39 E HA 0.362 4.712 4.350 0.000 0.000 0.253 39 E C 1.208 177.817 176.600 0.016 0.000 1.036 39 E CA 0.600 57.012 56.400 0.021 0.000 0.924 39 E CB 0.413 30.122 29.700 0.014 0.000 3.088 39 E HN 0.704 nan 8.360 nan 0.000 0.570 40 G N 0.863 109.670 108.800 0.012 0.000 3.078 40 G HA2 -0.071 3.889 3.960 0.000 0.000 0.163 40 G HA3 -0.071 3.889 3.960 0.000 0.000 0.163 40 G C 0.537 175.445 174.900 0.013 0.000 1.894 40 G CA 0.065 45.170 45.100 0.008 0.000 0.951 40 G HN 0.171 nan 8.290 nan 0.000 0.446 41 E N 0.440 120.646 120.200 0.010 0.000 2.394 41 E HA 0.168 4.518 4.350 0.000 0.000 0.191 41 E C -0.100 176.511 176.600 0.019 0.000 1.044 41 E CA -0.115 56.294 56.400 0.015 0.000 0.939 41 E CB 0.350 30.054 29.700 0.007 0.000 1.089 41 E HN 0.385 nan 8.360 nan 0.000 0.456 42 T N -1.079 113.486 114.554 0.017 0.000 2.829 42 T HA 0.326 4.676 4.350 0.000 0.000 0.280 42 T C -0.312 174.415 174.700 0.046 0.000 0.999 42 T CA -0.998 61.096 62.100 -0.011 0.000 0.983 42 T CB 1.595 70.444 68.868 -0.031 0.000 0.968 42 T HN 0.151 nan 8.240 nan 0.000 0.446 43 H N 0.978 120.053 119.070 0.009 0.000 2.771 43 H HA 0.707 5.263 4.556 0.000 0.000 0.367 43 H C -1.321 174.065 175.328 0.096 0.000 1.172 43 H CA -1.108 54.967 56.048 0.044 0.000 1.186 43 H CB 2.211 31.959 29.762 -0.023 0.000 1.790 43 H HN 0.759 nan 8.280 nan 0.000 0.556 44 K N 2.414 122.994 120.400 0.300 0.000 2.581 44 K HA 0.215 4.535 4.320 0.000 0.000 0.249 44 K C -1.571 175.196 176.600 0.279 0.000 0.966 44 K CA -0.886 55.524 56.287 0.205 0.000 0.811 44 K CB 2.286 34.844 32.500 0.097 0.000 1.223 44 K HN 0.431 nan 8.250 nan 0.000 0.438 45 L N 6.748 128.095 121.223 0.207 0.000 2.385 45 L HA 0.140 4.480 4.340 0.000 0.000 0.281 45 L C 0.723 177.519 176.870 -0.123 0.000 1.106 45 L CA 0.116 54.904 54.840 -0.086 0.000 0.856 45 L CB 0.376 42.369 42.059 -0.111 0.000 1.186 45 L HN 0.744 nan 8.230 nan 0.000 0.453 46 I N 2.624 123.084 120.570 -0.183 0.000 2.339 46 I HA 0.132 4.302 4.170 0.000 0.000 0.245 46 I C 0.700 176.738 176.117 -0.132 0.000 1.096 46 I CA 0.830 62.079 61.300 -0.084 0.000 1.408 46 I CB -0.808 37.199 38.000 0.012 0.000 1.092 46 I HN 0.623 nan 8.210 nan 0.000 0.423 47 D N -1.079 119.142 120.400 -0.299 0.000 2.639 47 D HA 0.316 4.956 4.640 0.000 0.000 0.271 47 D C -1.211 174.841 176.300 -0.413 0.000 1.254 47 D CA -0.114 53.707 54.000 -0.297 0.000 0.810 47 D CB 2.304 42.936 40.800 -0.280 0.000 1.351 47 D HN -0.192 nan 8.370 nan 0.000 0.427 48 T N 1.181 115.539 114.554 -0.326 0.000 2.841 48 T HA 0.544 4.894 4.350 0.000 0.000 0.285 48 T C -0.447 174.050 174.700 -0.339 0.000 0.991 48 T CA -0.519 61.375 62.100 -0.343 0.000 0.966 48 T CB 0.741 69.463 68.868 -0.243 0.000 0.962 48 T HN 0.139 nan 8.240 nan 0.000 0.438 49 L N 3.732 124.656 121.223 -0.499 0.000 2.277 49 L HA 0.510 4.850 4.340 0.000 0.000 0.284 49 L C 0.185 176.765 176.870 -0.483 0.000 1.028 49 L CA -0.738 53.680 54.840 -0.703 0.000 0.835 49 L CB 0.754 41.898 42.059 -1.525 0.000 1.215 49 L HN 0.571 nan 8.230 nan 0.000 0.425 50 T N 1.009 115.493 114.554 -0.117 0.000 2.888 50 T HA 0.720 5.070 4.350 0.000 0.000 0.284 50 T C 0.813 175.667 174.700 0.256 0.000 1.017 50 T CA 0.066 62.202 62.100 0.060 0.000 1.022 50 T CB 2.146 71.031 68.868 0.029 0.000 1.013 50 T HN 0.867 nan 8.240 nan 0.000 0.465 51 G N 0.517 109.436 108.800 0.199 0.000 3.751 51 G HA2 -0.054 3.906 3.960 0.000 0.000 0.216 51 G HA3 -0.054 3.906 3.960 0.000 0.000 0.216 51 G C -0.123 174.789 174.900 0.020 0.000 0.911 51 G CA -0.509 44.655 45.100 0.107 0.000 0.869 51 G HN 0.683 nan 8.290 nan 0.000 0.462 52 H N 1.367 120.529 119.070 0.153 0.000 2.848 52 H HA 0.300 4.856 4.556 0.000 0.000 0.341 52 H C 0.578 175.922 175.328 0.027 0.000 1.060 52 H CA 0.734 56.826 56.048 0.074 0.000 1.444 52 H CB 1.236 31.032 29.762 0.056 0.000 1.446 52 H HN 0.455 nan 8.280 nan 0.000 0.583 53 E N 1.457 121.750 120.200 0.155 0.000 2.476 53 E HA 0.236 4.586 4.350 0.000 0.000 0.196 53 E C 0.794 177.431 176.600 0.063 0.000 1.029 53 E CA -0.256 56.194 56.400 0.083 0.000 0.896 53 E CB 1.059 30.799 29.700 0.067 0.000 1.012 53 E HN 0.681 nan 8.360 nan 0.000 0.475 54 G N 1.352 110.175 108.800 0.039 0.000 2.687 54 G HA2 0.377 4.337 3.960 0.000 0.000 0.291 54 G HA3 0.377 4.337 3.960 0.000 0.000 0.291 54 G C -3.068 171.695 174.900 -0.228 0.000 1.420 54 G CA -1.556 43.519 45.100 -0.043 0.000 0.796 54 G HN -0.262 nan 8.290 nan 0.000 0.485 55 P HA 0.216 nan 4.420 nan 0.000 0.264 55 P C -0.019 176.726 177.300 -0.925 0.000 1.193 55 P CA -0.180 62.539 63.100 -0.635 0.000 0.763 55 P CB 0.861 32.026 31.700 -0.891 0.000 0.810 56 V N 4.386 123.965 119.914 -0.558 0.000 2.432 56 V HA 0.100 4.220 4.120 0.000 0.000 0.271 56 V C 0.908 176.849 176.094 -0.255 0.000 1.046 56 V CA 0.091 62.087 62.300 -0.506 0.000 0.945 56 V CB 0.346 31.986 31.823 -0.305 0.000 0.992 56 V HN 0.729 nan 8.190 nan 0.000 0.471 57 W N 3.240 124.492 121.300 -0.081 0.000 2.526 57 W HA 0.238 4.898 4.660 0.000 0.000 0.294 57 W C 1.160 177.665 176.519 -0.024 0.000 1.181 57 W CA -0.366 56.930 57.345 -0.082 0.000 1.373 57 W CB 0.328 29.722 29.460 -0.110 0.000 1.112 57 W HN 0.411 nan 8.180 nan 0.000 0.545 58 R N -0.228 120.399 120.500 0.211 0.000 2.680 58 R HA 0.454 4.794 4.340 0.000 0.000 0.269 58 R C -1.198 175.172 176.300 0.115 0.000 1.026 58 R CA -0.673 55.517 56.100 0.150 0.000 0.889 58 R CB 2.435 32.818 30.300 0.138 0.000 1.241 58 R HN -0.235 nan 8.270 nan 0.000 0.463 59 V N -1.803 118.181 119.914 0.116 0.000 2.962 59 V HA 0.735 4.855 4.120 0.000 0.000 0.313 59 V C -1.112 175.072 176.094 0.151 0.000 1.099 59 V CA -0.825 61.537 62.300 0.104 0.000 0.971 59 V CB 2.403 34.244 31.823 0.031 0.000 1.028 59 V HN 0.771 nan 8.190 nan 0.000 0.430 60 D N 0.910 121.418 120.400 0.181 0.000 2.837 60 D HA 0.507 5.147 4.640 0.000 0.000 0.220 60 D C -1.809 174.736 176.300 0.409 0.000 1.236 60 D CA -0.181 54.026 54.000 0.346 0.000 0.838 60 D CB 1.909 42.967 40.800 0.430 0.000 1.647 60 D HN 0.641 nan 8.370 nan 0.000 0.486 61 W N 2.540 124.063 121.300 0.372 0.000 2.351 61 W HA 0.680 5.340 4.660 0.000 0.000 0.311 61 W C 0.563 177.055 176.519 -0.045 0.000 1.168 61 W CA -0.702 56.758 57.345 0.191 0.000 1.200 61 W CB 1.367 30.923 29.460 0.160 0.000 1.221 61 W HN 0.436 nan 8.180 nan 0.000 0.519 62 A N 3.158 125.819 122.820 -0.265 0.000 2.351 62 A HA 0.134 4.454 4.320 0.000 0.000 0.257 62 A C 0.021 177.555 177.584 -0.085 0.000 1.087 62 A CA -0.438 51.235 52.037 -0.607 0.000 0.798 62 A CB 0.057 18.405 19.000 -1.087 0.000 1.033 62 A HN 0.696 nan 8.150 nan 0.000 0.488 63 H N 1.824 120.841 119.070 -0.087 0.000 3.001 63 H HA 0.035 4.591 4.556 0.000 0.000 0.334 63 H C -1.689 173.438 175.328 -0.334 0.000 1.034 63 H CA -0.832 55.041 56.048 -0.291 0.000 1.420 63 H CB 0.904 30.467 29.762 -0.332 0.000 1.405 63 H HN 0.265 nan 8.280 nan 0.000 0.593 64 P HA -0.168 nan 4.420 nan 0.000 0.221 64 P C 1.229 178.403 177.300 -0.211 0.000 1.145 64 P CA 1.892 64.783 63.100 -0.348 0.000 0.795 64 P CB 0.038 31.502 31.700 -0.393 0.000 0.775 65 K N -0.866 119.412 120.400 -0.204 0.000 2.362 65 K HA -0.069 4.251 4.320 0.000 0.000 0.200 65 K C 1.169 177.550 176.600 -0.365 0.000 1.046 65 K CA 1.195 57.301 56.287 -0.301 0.000 0.952 65 K CB -0.856 31.376 32.500 -0.447 0.000 0.753 65 K HN 0.155 nan 8.250 nan 0.000 0.466 66 F N 1.356 121.268 119.950 -0.063 0.000 2.765 66 F HA 0.259 4.786 4.527 0.000 0.000 0.302 66 F C 1.168 176.909 175.800 -0.099 0.000 1.111 66 F CA 0.231 58.177 58.000 -0.091 0.000 1.359 66 F CB 0.785 39.696 39.000 -0.147 0.000 1.097 66 F HN 0.333 nan 8.300 nan 0.000 0.577 67 G N 0.019 108.837 108.800 0.029 0.000 2.525 67 G HA2 -0.161 3.799 3.960 0.000 0.000 0.685 67 G HA3 -0.161 3.799 3.960 0.000 0.000 0.685 67 G C -0.486 174.408 174.900 -0.010 0.000 1.290 67 G CA -0.999 44.097 45.100 -0.008 0.000 0.915 67 G HN -0.127 nan 8.290 nan 0.000 0.548 68 T N 1.297 115.835 114.554 -0.027 0.000 3.414 68 T HA 0.500 4.850 4.350 0.000 0.000 0.304 68 T C 0.517 175.217 174.700 -0.001 0.000 1.241 68 T CA 0.361 62.483 62.100 0.037 0.000 1.076 68 T CB -0.431 68.448 68.868 0.018 0.000 1.134 68 T HN 0.515 nan 8.240 nan 0.000 0.759 69 I N 2.604 123.197 120.570 0.037 0.000 2.577 69 I HA 0.606 4.776 4.170 0.000 0.000 0.305 69 I C -0.397 175.763 176.117 0.072 0.000 0.986 69 I CA -0.885 60.410 61.300 -0.010 0.000 1.189 69 I CB 1.768 39.657 38.000 -0.185 0.000 1.355 69 I HN 0.316 nan 8.210 nan 0.000 0.476 70 L N 4.872 126.199 121.223 0.173 0.000 2.470 70 L HA 0.816 5.156 4.340 0.000 0.000 0.268 70 L C -0.813 176.299 176.870 0.404 0.000 0.964 70 L CA -0.192 54.742 54.840 0.157 0.000 0.839 70 L CB 1.552 43.552 42.059 -0.099 0.000 1.276 70 L HN 0.681 nan 8.230 nan 0.000 0.403 71 A N 3.056 126.188 122.820 0.519 0.000 2.304 71 A HA 0.865 5.185 4.320 0.000 0.000 0.301 71 A C -0.310 177.448 177.584 0.290 0.000 1.132 71 A CA 0.161 52.407 52.037 0.348 0.000 0.819 71 A CB 0.927 20.015 19.000 0.146 0.000 1.094 71 A HN 0.883 nan 8.150 nan 0.000 0.492 72 S N -0.283 115.608 115.700 0.318 0.000 2.595 72 S HA 0.757 5.227 4.470 0.000 0.000 0.281 72 S C -0.422 174.335 174.600 0.261 0.000 1.117 72 S CA -0.181 58.215 58.200 0.326 0.000 0.873 72 S CB 0.929 64.466 63.200 0.562 0.000 1.108 72 S HN 2.031 nan 8.310 nan 0.000 0.477 73 C N 0.054 119.421 119.300 0.111 0.000 2.898 73 C HA 0.979 5.439 4.460 0.000 0.000 0.304 73 C C -0.212 174.677 174.990 -0.168 0.000 1.237 73 C CA -0.386 58.668 59.018 0.059 0.000 1.529 73 C CB 0.892 28.695 27.740 0.104 0.000 2.021 73 C HN 1.170 nan 8.230 nan 0.000 0.474 74 S N -0.464 115.140 115.700 -0.159 0.000 2.651 74 S HA 0.503 4.973 4.470 0.000 0.000 0.279 74 S C -0.184 174.347 174.600 -0.115 0.000 1.148 74 S CA -0.382 57.586 58.200 -0.387 0.000 0.837 74 S CB 1.189 64.057 63.200 -0.554 0.000 1.138 74 S HN 1.136 nan 8.310 nan 0.000 0.478 75 Y N 1.816 121.856 120.300 -0.435 0.000 2.403 75 Y HA -0.088 4.462 4.550 0.000 0.000 0.291 75 Y C 1.855 177.762 175.900 0.011 0.000 1.143 75 Y CA 2.693 60.810 58.100 0.029 0.000 1.257 75 Y CB -0.133 38.307 38.460 -0.034 0.000 0.984 75 Y HN 0.839 nan 8.280 nan 0.000 0.550 76 D N -0.957 119.474 120.400 0.051 0.000 2.351 76 D HA -0.035 4.605 4.640 0.000 0.000 0.216 76 D C 1.760 178.062 176.300 0.004 0.000 0.968 76 D CA 1.183 55.212 54.000 0.050 0.000 0.899 76 D CB -0.660 40.202 40.800 0.103 0.000 0.907 76 D HN 0.410 nan 8.370 nan 0.000 0.514 77 G N -0.551 108.250 108.800 0.002 0.000 2.134 77 G HA2 -0.247 3.713 3.960 0.000 0.000 0.209 77 G HA3 -0.247 3.713 3.960 0.000 0.000 0.209 77 G C 0.009 174.945 174.900 0.061 0.000 0.993 77 G CA 0.101 45.209 45.100 0.012 0.000 0.669 77 G HN 0.539 nan 8.290 nan 0.000 0.519 78 K N -0.704 119.759 120.400 0.104 0.000 2.395 78 K HA 0.728 5.048 4.320 0.000 0.000 0.247 78 K C -0.556 176.173 176.600 0.216 0.000 0.973 78 K CA -0.936 55.426 56.287 0.125 0.000 0.828 78 K CB 3.055 35.607 32.500 0.087 0.000 1.272 78 K HN 0.052 nan 8.250 nan 0.000 0.439 79 V N 3.288 123.327 119.914 0.208 0.000 2.417 79 V HA 0.423 4.543 4.120 0.000 0.000 0.291 79 V C -0.635 175.523 176.094 0.106 0.000 1.024 79 V CA -0.839 61.592 62.300 0.218 0.000 0.861 79 V CB 1.117 33.073 31.823 0.221 0.000 0.985 79 V HN 0.528 nan 8.190 nan 0.000 0.436 80 L N 5.630 126.880 121.223 0.045 0.000 2.322 80 L HA 0.628 4.968 4.340 0.000 0.000 0.281 80 L C -0.984 175.606 176.870 -0.467 0.000 1.014 80 L CA -0.641 53.992 54.840 -0.346 0.000 0.815 80 L CB 2.037 43.670 42.059 -0.709 0.000 1.247 80 L HN 0.453 nan 8.230 nan 0.000 0.421 81 I N 1.818 122.038 120.570 -0.583 0.000 2.354 81 I HA 0.348 4.518 4.170 0.000 0.000 0.292 81 I C -0.922 174.915 176.117 -0.467 0.000 0.989 81 I CA 0.049 61.112 61.300 -0.395 0.000 1.188 81 I CB 1.158 38.929 38.000 -0.381 0.000 1.342 81 I HN 0.343 nan 8.210 nan 0.000 0.457 82 W N 5.759 127.104 121.300 0.074 0.000 2.666 82 W HA 0.739 5.399 4.660 0.000 0.000 0.334 82 W C -0.110 176.475 176.519 0.111 0.000 1.051 82 W CA -0.853 56.590 57.345 0.164 0.000 1.224 82 W CB 1.097 30.755 29.460 0.330 0.000 1.405 82 W HN 0.222 nan 8.180 nan 0.000 0.513 83 K N 0.993 121.505 120.400 0.186 0.000 2.385 83 K HA 0.295 4.615 4.320 0.000 0.000 0.248 83 K C -0.899 175.324 176.600 -0.628 0.000 0.955 83 K CA -0.733 55.444 56.287 -0.183 0.000 0.816 83 K CB 1.981 34.410 32.500 -0.118 0.000 1.250 83 K HN 0.601 nan 8.250 nan 0.000 0.434 84 E N 2.901 122.550 120.200 -0.919 0.000 2.561 84 E HA 0.085 4.435 4.350 0.000 0.000 0.225 84 E C -1.367 174.979 176.600 -0.424 0.000 1.035 84 E CA -0.122 55.684 56.400 -0.991 0.000 0.904 84 E CB 0.853 29.811 29.700 -1.236 0.000 1.291 84 E HN 0.476 nan 8.360 nan 0.000 0.444 85 E N 1.909 121.944 120.200 -0.275 0.000 2.207 85 E HA 0.221 4.571 4.350 0.000 0.000 0.270 85 E C -0.415 176.121 176.600 -0.106 0.000 0.927 85 E CA -0.533 55.777 56.400 -0.150 0.000 0.799 85 E CB 0.679 30.318 29.700 -0.103 0.000 1.172 85 E HN 0.304 nan 8.360 nan 0.000 0.404 86 N N 2.434 121.091 118.700 -0.072 0.000 2.735 86 N HA -0.216 4.524 4.740 0.000 0.000 0.248 86 N C 0.467 175.954 175.510 -0.037 0.000 1.083 86 N CA 1.335 54.359 53.050 -0.044 0.000 0.703 86 N CB -1.589 36.880 38.487 -0.029 0.000 1.005 86 N HN 0.895 nan 8.380 nan 0.000 0.550 87 G N -1.770 106.998 108.800 -0.052 0.000 2.175 87 G HA2 -0.399 3.561 3.960 0.000 0.000 0.265 87 G HA3 -0.399 3.561 3.960 0.000 0.000 0.265 87 G C 0.228 175.128 174.900 0.001 0.000 0.979 87 G CA 1.146 46.232 45.100 -0.024 0.000 0.663 87 G HN 0.629 nan 8.290 nan 0.000 0.533 88 R N -1.962 118.523 120.500 -0.024 0.000 2.795 88 R HA 0.650 4.990 4.340 0.000 0.000 0.275 88 R C -1.034 175.268 176.300 0.004 0.000 0.981 88 R CA -0.758 55.371 56.100 0.048 0.000 0.917 88 R CB 0.941 31.278 30.300 0.062 0.000 1.202 88 R HN 0.179 nan 8.270 nan 0.000 0.469 89 W N 1.214 122.538 121.300 0.039 0.000 2.390 89 W HA 0.550 5.210 4.660 0.000 0.000 0.312 89 W C -0.065 176.517 176.519 0.105 0.000 1.123 89 W CA 0.190 57.575 57.345 0.067 0.000 1.202 89 W CB 1.733 31.208 29.460 0.024 0.000 1.251 89 W HN 0.578 nan 8.180 nan 0.000 0.511 90 S N 1.927 117.847 115.700 0.367 0.000 2.556 90 S HA 0.314 4.784 4.470 0.000 0.000 0.271 90 S C -1.122 173.673 174.600 0.325 0.000 1.135 90 S CA -1.197 57.187 58.200 0.306 0.000 0.858 90 S CB 1.813 65.098 63.200 0.141 0.000 1.114 90 S HN 0.521 nan 8.310 nan 0.000 0.468 91 Q N 1.509 121.431 119.800 0.204 0.000 2.296 91 Q HA 0.326 4.666 4.340 0.000 0.000 0.263 91 Q C 0.545 176.461 176.000 -0.140 0.000 1.026 91 Q CA -0.316 55.381 55.803 -0.177 0.000 0.912 91 Q CB 0.407 28.866 28.738 -0.466 0.000 1.198 91 Q HN 0.874 nan 8.270 nan 0.000 0.407 92 I N 0.658 121.130 120.570 -0.163 0.000 3.339 92 I HA 0.466 4.636 4.170 0.000 0.000 0.285 92 I C 0.381 176.426 176.117 -0.120 0.000 1.201 92 I CA -0.158 61.077 61.300 -0.109 0.000 1.434 92 I CB 0.569 38.523 38.000 -0.076 0.000 1.152 92 I HN 0.363 nan 8.210 nan 0.000 0.443 93 A N 1.003 123.711 122.820 -0.187 0.000 2.454 93 A HA 0.780 5.100 4.320 0.000 0.000 0.302 93 A C -1.141 176.367 177.584 -0.127 0.000 1.079 93 A CA -0.533 51.441 52.037 -0.105 0.000 0.731 93 A CB 2.261 21.216 19.000 -0.075 0.000 1.299 93 A HN 0.131 nan 8.150 nan 0.000 0.413 94 V N 1.772 121.681 119.914 -0.009 0.000 2.482 94 V HA 0.563 4.683 4.120 0.000 0.000 0.295 94 V C -1.365 174.792 176.094 0.105 0.000 1.026 94 V CA -0.389 61.903 62.300 -0.012 0.000 0.856 94 V CB 1.415 33.191 31.823 -0.078 0.000 1.001 94 V HN 1.083 nan 8.190 nan 0.000 0.424 95 H N 5.959 125.055 119.070 0.043 0.000 2.641 95 H HA 0.760 5.316 4.556 0.000 0.000 0.295 95 H C 0.104 175.423 175.328 -0.015 0.000 1.070 95 H CA 0.406 56.472 56.048 0.031 0.000 1.257 95 H CB 1.522 31.339 29.762 0.092 0.000 1.393 95 H HN 0.857 nan 8.280 nan 0.000 0.464 96 A N 5.046 127.650 122.820 -0.360 0.000 3.248 96 A HA 0.312 4.632 4.320 0.000 0.000 0.315 96 A C 0.734 178.100 177.584 -0.362 0.000 0.974 96 A CA 0.042 51.917 52.037 -0.270 0.000 0.939 96 A CB -0.494 18.424 19.000 -0.137 0.000 1.061 96 A HN 0.644 nan 8.150 nan 0.000 0.481 97 V N -3.031 116.523 119.914 -0.600 0.000 3.565 97 V HA 0.266 4.386 4.120 0.000 0.000 0.260 97 V C 0.469 176.286 176.094 -0.462 0.000 1.231 97 V CA 0.319 62.284 62.300 -0.557 0.000 1.100 97 V CB -0.825 30.580 31.823 -0.696 0.000 0.807 97 V HN 0.579 nan 8.190 nan 0.000 0.454 98 H N 1.879 120.858 119.070 -0.151 0.000 2.487 98 H HA 0.500 5.056 4.556 0.000 0.000 0.333 98 H C 0.826 176.102 175.328 -0.088 0.000 1.114 98 H CA 0.525 56.516 56.048 -0.095 0.000 1.310 98 H CB 1.909 31.629 29.762 -0.070 0.000 1.462 98 H HN 0.454 nan 8.280 nan 0.000 0.516 99 S N 0.659 116.390 115.700 0.051 0.000 2.622 99 S HA 0.543 5.013 4.470 0.000 0.000 0.236 99 S C 0.542 175.120 174.600 -0.036 0.000 0.956 99 S CA -0.071 58.123 58.200 -0.010 0.000 0.971 99 S CB 0.090 63.280 63.200 -0.017 0.000 0.782 99 S HN 0.753 nan 8.310 nan 0.000 0.468 100 A N 0.677 123.473 122.820 -0.040 0.000 2.493 100 A HA 0.763 5.083 4.320 0.000 0.000 0.300 100 A C -0.263 177.246 177.584 -0.126 0.000 1.152 100 A CA -0.533 51.435 52.037 -0.114 0.000 0.643 100 A CB 0.182 19.113 19.000 -0.116 0.000 1.316 100 A HN 0.364 nan 8.150 nan 0.000 0.469 101 S N -0.433 115.142 115.700 -0.209 0.000 2.563 101 S HA 0.291 4.761 4.470 0.000 0.000 0.294 101 S C -0.161 174.428 174.600 -0.019 0.000 1.279 101 S CA 0.014 58.145 58.200 -0.114 0.000 1.069 101 S CB -0.326 62.832 63.200 -0.070 0.000 0.828 101 S HN 1.196 nan 8.310 nan 0.000 0.497 102 V N 7.302 127.265 119.914 0.083 0.000 2.334 102 V HA 0.246 4.366 4.120 0.000 0.000 0.267 102 V C 0.858 177.048 176.094 0.160 0.000 1.040 102 V CA -0.629 61.704 62.300 0.055 0.000 0.866 102 V CB 1.045 32.924 31.823 0.093 0.000 1.019 102 V HN 0.889 nan 8.190 nan 0.000 0.468 103 N N 2.316 121.023 118.700 0.012 0.000 2.368 103 N HA 0.023 4.763 4.740 0.000 0.000 0.176 103 N C 0.689 176.198 175.510 -0.002 0.000 1.021 103 N CA 0.430 53.455 53.050 -0.043 0.000 0.888 103 N CB 0.613 38.980 38.487 -0.200 0.000 0.995 103 N HN 0.567 nan 8.380 nan 0.000 0.437 104 S N -0.149 115.534 115.700 -0.028 0.000 2.540 104 S HA 0.574 5.044 4.470 0.000 0.000 0.275 104 S C -1.606 172.971 174.600 -0.039 0.000 1.123 104 S CA -0.588 57.598 58.200 -0.024 0.000 0.907 104 S CB 1.703 64.866 63.200 -0.062 0.000 1.081 104 S HN -0.132 nan 8.310 nan 0.000 0.476 105 V N 4.603 124.509 119.914 -0.012 0.000 2.711 105 V HA 0.676 4.796 4.120 0.000 0.000 0.304 105 V C -1.402 174.681 176.094 -0.019 0.000 1.097 105 V CA -0.110 62.161 62.300 -0.048 0.000 0.906 105 V CB 1.673 33.486 31.823 -0.018 0.000 1.015 105 V HN 0.963 nan 8.190 nan 0.000 0.427 106 Q N 5.089 124.854 119.800 -0.058 0.000 2.284 106 Q HA 0.381 4.721 4.340 0.000 0.000 0.269 106 Q C -1.908 174.199 176.000 0.178 0.000 1.026 106 Q CA -0.614 55.260 55.803 0.118 0.000 0.831 106 Q CB 1.974 30.844 28.738 0.221 0.000 1.322 106 Q HN 0.777 nan 8.270 nan 0.000 0.419 107 W N 1.889 123.363 121.300 0.291 0.000 2.238 107 W HA 0.523 5.183 4.660 0.000 0.000 0.321 107 W C 0.682 177.221 176.519 0.033 0.000 1.293 107 W CA -0.200 57.266 57.345 0.202 0.000 1.204 107 W CB 0.893 30.455 29.460 0.169 0.000 1.167 107 W HN 0.679 nan 8.180 nan 0.000 0.553 108 A N 4.783 127.550 122.820 -0.089 0.000 2.366 108 A HA 0.374 4.694 4.320 0.000 0.000 0.250 108 A C -2.174 175.138 177.584 -0.453 0.000 1.099 108 A CA -1.123 50.333 52.037 -0.969 0.000 0.794 108 A CB -0.648 17.698 19.000 -1.090 0.000 1.056 108 A HN 0.434 nan 8.150 nan 0.000 0.499 109 P HA -0.008 nan 4.420 nan 0.000 0.264 109 P C 0.722 177.724 177.300 -0.497 0.000 1.183 109 P CA 0.410 63.159 63.100 -0.586 0.000 0.763 109 P CB 0.173 31.328 31.700 -0.907 0.000 0.807 110 H N 2.212 121.160 119.070 -0.203 0.000 2.457 110 H HA -0.179 4.377 4.556 0.000 0.000 0.297 110 H C 0.761 176.028 175.328 -0.102 0.000 1.092 110 H CA 1.334 57.306 56.048 -0.125 0.000 1.309 110 H CB -0.205 29.231 29.762 -0.543 0.000 1.382 110 H HN 0.362 nan 8.280 nan 0.000 0.535 111 E N 1.109 121.067 120.200 -0.403 0.000 2.097 111 E HA -0.174 4.176 4.350 0.000 0.000 0.196 111 E C 2.086 178.733 176.600 0.078 0.000 1.000 111 E CA 1.815 58.118 56.400 -0.161 0.000 0.804 111 E CB -0.455 29.073 29.700 -0.286 0.000 0.740 111 E HN 0.724 nan 8.360 nan 0.000 0.454 112 Y N -0.679 119.574 120.300 -0.078 0.000 2.263 112 Y HA 0.051 4.601 4.550 0.000 0.000 0.292 112 Y C 1.465 177.359 175.900 -0.010 0.000 1.130 112 Y CA -0.024 58.027 58.100 -0.082 0.000 1.179 112 Y CB 0.246 38.579 38.460 -0.211 0.000 0.998 112 Y HN 0.175 nan 8.280 nan 0.000 0.532 113 G N -0.174 108.762 108.800 0.227 0.000 2.331 113 G HA2 -0.130 3.830 3.960 0.000 0.000 0.479 113 G HA3 -0.130 3.830 3.960 0.000 0.000 0.479 113 G C -2.856 171.938 174.900 -0.178 0.000 1.262 113 G CA -0.787 44.406 45.100 0.154 0.000 1.029 113 G HN -0.144 nan 8.290 nan 0.000 0.487 114 P HA 0.330 nan 4.420 nan 0.000 0.218 114 P C 0.203 177.663 177.300 0.267 0.000 1.793 114 P CA -0.085 62.840 63.100 -0.293 0.000 0.941 114 P CB -0.299 31.149 31.700 -0.419 0.000 1.919 115 L N 1.348 122.670 121.223 0.166 0.000 2.371 115 L HA 0.302 4.642 4.340 0.000 0.000 0.272 115 L C 0.446 177.384 176.870 0.113 0.000 1.124 115 L CA -0.762 54.152 54.840 0.123 0.000 0.816 115 L CB 0.897 43.007 42.059 0.085 0.000 1.129 115 L HN 0.072 nan 8.230 nan 0.000 0.448 116 L N 4.304 125.495 121.223 -0.053 0.000 2.356 116 L HA 0.459 4.800 4.340 0.000 0.000 0.277 116 L C -0.897 175.891 176.870 -0.137 0.000 0.996 116 L CA -0.377 54.293 54.840 -0.283 0.000 0.822 116 L CB 1.700 43.404 42.059 -0.593 0.000 1.256 116 L HN 0.365 nan 8.230 nan 0.000 0.413 117 L N 6.451 127.635 121.223 -0.066 0.000 2.276 117 L HA 0.676 5.016 4.340 0.000 0.000 0.286 117 L C -1.072 175.588 176.870 -0.349 0.000 1.061 117 L CA -0.004 54.594 54.840 -0.403 0.000 0.807 117 L CB 1.356 42.923 42.059 -0.819 0.000 1.177 117 L HN 0.404 nan 8.230 nan 0.000 0.429 118 V N 5.258 124.964 119.914 -0.347 0.000 2.525 118 V HA 0.813 4.933 4.120 0.000 0.000 0.299 118 V C -0.058 175.896 176.094 -0.233 0.000 1.034 118 V CA -0.495 61.687 62.300 -0.196 0.000 0.863 118 V CB 1.283 33.086 31.823 -0.033 0.000 0.999 118 V HN 0.970 nan 8.190 nan 0.000 0.423 119 A N 3.429 126.104 122.820 -0.242 0.000 2.337 119 A HA 0.955 5.275 4.320 0.000 0.000 0.329 119 A C -0.163 177.228 177.584 -0.322 0.000 1.146 119 A CA -0.413 51.456 52.037 -0.280 0.000 0.800 119 A CB 1.836 20.704 19.000 -0.221 0.000 1.220 119 A HN 0.942 nan 8.150 nan 0.000 0.472 120 S N 0.412 115.874 115.700 -0.398 0.000 2.618 120 S HA 0.492 4.962 4.470 0.000 0.000 0.277 120 S C 0.684 175.133 174.600 -0.253 0.000 1.138 120 S CA 0.082 58.051 58.200 -0.384 0.000 0.844 120 S CB 1.605 64.382 63.200 -0.704 0.000 1.127 120 S HN 0.680 nan 8.310 nan 0.000 0.474 121 S N 1.307 116.887 115.700 -0.200 0.000 2.515 121 S HA -0.045 4.425 4.470 0.000 0.000 0.231 121 S C 1.039 175.561 174.600 -0.130 0.000 0.987 121 S CA 1.074 59.171 58.200 -0.170 0.000 0.936 121 S CB -0.428 62.671 63.200 -0.169 0.000 0.766 121 S HN 0.842 nan 8.310 nan 0.000 0.528 122 D N 0.701 121.032 120.400 -0.115 0.000 2.363 122 D HA 0.134 4.774 4.640 0.000 0.000 0.226 122 D C 1.323 177.597 176.300 -0.043 0.000 1.020 122 D CA 0.738 54.701 54.000 -0.061 0.000 0.892 122 D CB -0.747 40.043 40.800 -0.016 0.000 0.900 122 D HN 0.350 nan 8.370 nan 0.000 0.531 123 G N -0.254 108.507 108.800 -0.066 0.000 2.179 123 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 123 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 123 G C 0.203 175.095 174.900 -0.014 0.000 0.977 123 G CA 0.335 45.425 45.100 -0.017 0.000 0.641 123 G HN 0.452 nan 8.290 nan 0.000 0.533 124 K N -0.147 120.227 120.400 -0.043 0.000 2.144 124 K HA 0.697 5.017 4.320 0.000 0.000 0.270 124 K C -0.001 176.535 176.600 -0.108 0.000 1.005 124 K CA -0.426 55.857 56.287 -0.007 0.000 0.932 124 K CB 2.137 34.733 32.500 0.160 0.000 1.021 124 K HN 0.118 nan 8.250 nan 0.000 0.462 125 V N 2.437 122.299 119.914 -0.087 0.000 2.444 125 V HA 0.389 4.509 4.120 0.000 0.000 0.294 125 V C -0.711 175.336 176.094 -0.079 0.000 1.022 125 V CA -0.689 61.513 62.300 -0.163 0.000 0.850 125 V CB 1.593 33.246 31.823 -0.283 0.000 0.992 125 V HN 0.935 nan 8.190 nan 0.000 0.426 126 S N 4.567 120.281 115.700 0.022 0.000 2.578 126 S HA 0.850 5.320 4.470 0.000 0.000 0.301 126 S C -0.886 173.613 174.600 -0.168 0.000 1.091 126 S CA -0.743 57.463 58.200 0.010 0.000 1.032 126 S CB 2.114 65.405 63.200 0.152 0.000 1.064 126 S HN 0.392 nan 8.310 nan 0.000 0.508 127 V N 2.058 121.888 119.914 -0.139 0.000 2.531 127 V HA 0.556 4.676 4.120 0.000 0.000 0.301 127 V C -0.999 174.997 176.094 -0.163 0.000 1.034 127 V CA -0.591 61.618 62.300 -0.152 0.000 0.865 127 V CB 1.701 33.522 31.823 -0.003 0.000 0.995 127 V HN 0.880 nan 8.190 nan 0.000 0.424 128 V N 3.788 123.534 119.914 -0.280 0.000 2.409 128 V HA 0.458 4.578 4.120 0.000 0.000 0.290 128 V C -0.167 175.671 176.094 -0.427 0.000 1.017 128 V CA -0.742 61.276 62.300 -0.470 0.000 0.841 128 V CB 1.623 32.912 31.823 -0.891 0.000 1.003 128 V HN 0.923 nan 8.190 nan 0.000 0.426 129 E N 3.792 123.805 120.200 -0.311 0.000 2.194 129 E HA 0.420 4.770 4.350 0.000 0.000 0.284 129 E C -1.275 175.150 176.600 -0.292 0.000 1.035 129 E CA -0.617 55.670 56.400 -0.189 0.000 0.836 129 E CB 0.724 30.372 29.700 -0.087 0.000 1.070 129 E HN 0.577 nan 8.360 nan 0.000 0.401 130 F N 4.660 124.605 119.950 -0.009 0.000 2.423 130 F HA 0.224 4.751 4.527 0.000 0.000 0.356 130 F C 0.605 176.401 175.800 -0.007 0.000 1.170 130 F CA -0.496 57.507 58.000 0.005 0.000 1.163 130 F CB 0.536 39.568 39.000 0.054 0.000 1.318 130 F HN 0.199 nan 8.300 nan 0.000 0.569 131 K N 2.819 123.274 120.400 0.091 0.000 2.295 131 K HA 0.046 4.366 4.320 0.000 0.000 0.270 131 K C 1.101 177.748 176.600 0.078 0.000 1.011 131 K CA -0.272 56.050 56.287 0.059 0.000 0.953 131 K CB 0.688 33.200 32.500 0.021 0.000 0.956 131 K HN 0.626 nan 8.250 nan 0.000 0.477 132 E N 1.058 121.294 120.200 0.060 0.000 2.516 132 E HA -0.158 4.192 4.350 0.000 0.000 0.199 132 E C 0.312 176.937 176.600 0.042 0.000 1.069 132 E CA 0.878 57.311 56.400 0.055 0.000 0.876 132 E CB -0.336 29.395 29.700 0.053 0.000 0.843 132 E HN 0.598 nan 8.360 nan 0.000 0.530 133 N N -0.177 118.545 118.700 0.037 0.000 2.270 133 N HA 0.141 4.881 4.740 0.000 0.000 0.198 133 N C 1.185 176.712 175.510 0.029 0.000 1.117 133 N CA 0.449 53.516 53.050 0.027 0.000 0.845 133 N CB 1.103 39.601 38.487 0.019 0.000 0.980 133 N HN 0.169 nan 8.380 nan 0.000 0.486 134 G N -0.076 108.749 108.800 0.042 0.000 2.659 134 G HA2 -0.345 3.615 3.960 0.000 0.000 0.212 134 G HA3 -0.345 3.615 3.960 0.000 0.000 0.212 134 G C 0.433 175.364 174.900 0.051 0.000 1.226 134 G CA 0.247 45.375 45.100 0.047 0.000 0.739 134 G HN 0.765 nan 8.290 nan 0.000 0.528 135 T N 0.523 115.094 114.554 0.028 0.000 2.813 135 T HA 0.560 4.910 4.350 0.000 0.000 0.297 135 T C 0.370 175.066 174.700 -0.007 0.000 1.036 135 T CA 1.112 63.219 62.100 0.011 0.000 1.044 135 T CB 1.527 70.394 68.868 -0.002 0.000 0.993 135 T HN 1.689 nan 8.240 nan 0.000 0.535 136 T N -2.114 112.415 114.554 -0.041 0.000 2.906 136 T HA 0.604 4.954 4.350 0.000 0.000 0.295 136 T C -0.436 174.209 174.700 -0.092 0.000 1.061 136 T CA -0.948 61.085 62.100 -0.112 0.000 1.000 136 T CB 1.870 70.597 68.868 -0.235 0.000 1.103 136 T HN 0.654 nan 8.240 nan 0.000 0.486 137 S N 2.303 117.941 115.700 -0.104 0.000 2.252 137 S HA 0.502 4.972 4.470 0.000 0.000 0.187 137 S C -2.726 171.829 174.600 -0.074 0.000 1.587 137 S CA -1.131 57.027 58.200 -0.070 0.000 1.215 137 S CB -0.523 62.650 63.200 -0.045 0.000 1.085 137 S HN 0.614 nan 8.310 nan 0.000 0.466 138 P HA 0.200 nan 4.420 nan 0.000 0.267 138 P C -0.572 176.718 177.300 -0.018 0.000 1.209 138 P CA -0.382 62.688 63.100 -0.050 0.000 0.763 138 P CB 0.232 31.951 31.700 0.032 0.000 0.816 139 I N 5.072 125.644 120.570 0.004 0.000 2.371 139 I HA 0.262 4.432 4.170 0.000 0.000 0.290 139 I C 0.621 176.764 176.117 0.043 0.000 1.028 139 I CA -0.301 61.031 61.300 0.053 0.000 1.345 139 I CB -0.011 38.070 38.000 0.135 0.000 1.407 139 I HN 0.286 nan 8.210 nan 0.000 0.501 140 I N 7.456 128.046 120.570 0.035 0.000 2.545 140 I HA 0.521 4.691 4.170 0.000 0.000 0.292 140 I C -0.239 175.888 176.117 0.018 0.000 1.040 140 I CA -0.696 60.615 61.300 0.018 0.000 1.068 140 I CB 2.312 40.308 38.000 -0.007 0.000 1.251 140 I HN 0.451 nan 8.210 nan 0.000 0.424 141 I N 0.531 121.090 120.570 -0.018 0.000 2.686 141 I HA 0.550 4.720 4.170 0.000 0.000 0.295 141 I C -1.426 174.652 176.117 -0.065 0.000 1.114 141 I CA -0.852 60.417 61.300 -0.051 0.000 1.038 141 I CB 2.266 40.180 38.000 -0.143 0.000 1.238 141 I HN 0.286 nan 8.210 nan 0.000 0.420 142 D N 5.023 125.417 120.400 -0.010 0.000 2.339 142 D HA 0.382 5.022 4.640 0.000 0.000 0.256 142 D C 0.628 176.950 176.300 0.037 0.000 1.214 142 D CA 0.016 54.027 54.000 0.017 0.000 0.877 142 D CB 2.022 42.849 40.800 0.045 0.000 1.111 142 D HN 0.767 nan 8.370 nan 0.000 0.478 143 A N 3.276 126.110 122.820 0.023 0.000 2.026 143 A HA 0.067 4.387 4.320 0.000 0.000 0.201 143 A C 0.548 178.167 177.584 0.058 0.000 1.318 143 A CA 0.493 52.600 52.037 0.116 0.000 0.857 143 A CB 0.398 19.404 19.000 0.010 0.000 0.939 143 A HN 0.574 nan 8.150 nan 0.000 0.476 144 H N -1.229 117.894 119.070 0.089 0.000 2.894 144 H HA 0.537 5.093 4.556 0.000 0.000 0.367 144 H C -0.706 174.639 175.328 0.027 0.000 1.144 144 H CA -0.356 55.731 56.048 0.066 0.000 1.180 144 H CB 1.860 31.645 29.762 0.038 0.000 1.758 144 H HN 0.348 nan 8.280 nan 0.000 0.541 145 A N 2.433 125.333 122.820 0.132 0.000 2.401 145 A HA 0.429 4.749 4.320 0.000 0.000 0.259 145 A C 1.136 178.763 177.584 0.072 0.000 1.103 145 A CA 0.133 52.218 52.037 0.081 0.000 0.789 145 A CB -0.398 18.641 19.000 0.066 0.000 1.035 145 A HN 0.917 nan 8.150 nan 0.000 0.491 146 I N -0.105 120.480 120.570 0.026 0.000 3.980 146 I HA -0.288 3.882 4.170 0.000 0.000 0.136 146 I C 0.850 176.919 176.117 -0.081 0.000 0.389 146 I CA 1.135 62.421 61.300 -0.024 0.000 1.252 146 I CB -1.628 36.364 38.000 -0.013 0.000 1.115 146 I HN 1.830 nan 8.210 nan 0.000 0.198 147 G N 0.152 108.922 108.800 -0.049 0.000 2.348 147 G HA2 0.376 4.336 3.960 0.000 0.000 0.606 147 G HA3 0.376 4.336 3.960 0.000 0.000 0.606 147 G C -1.047 173.783 174.900 -0.115 0.000 1.466 147 G CA -0.465 44.576 45.100 -0.098 0.000 0.950 147 G HN 0.396 nan 8.290 nan 0.000 0.657 148 V N 0.798 120.623 119.914 -0.149 0.000 2.539 148 V HA 0.472 4.592 4.120 0.000 0.000 0.292 148 V C 0.936 176.887 176.094 -0.237 0.000 1.045 148 V CA -0.324 61.837 62.300 -0.233 0.000 0.945 148 V CB 1.690 33.405 31.823 -0.180 0.000 0.993 148 V HN 0.864 nan 8.190 nan 0.000 0.464 149 N N 1.073 119.623 118.700 -0.250 0.000 2.397 149 N HA 0.140 4.880 4.740 0.000 0.000 0.190 149 N C 0.116 175.531 175.510 -0.158 0.000 1.099 149 N CA 0.105 53.034 53.050 -0.202 0.000 0.876 149 N CB 0.776 39.155 38.487 -0.180 0.000 1.143 149 N HN 0.582 nan 8.380 nan 0.000 0.468 150 S N -0.246 115.361 115.700 -0.155 0.000 2.543 150 S HA 0.713 5.183 4.470 0.000 0.000 0.271 150 S C -1.943 172.608 174.600 -0.081 0.000 1.148 150 S CA -0.519 57.623 58.200 -0.096 0.000 0.914 150 S CB 1.617 64.782 63.200 -0.058 0.000 1.096 150 S HN 0.195 nan 8.310 nan 0.000 0.471 151 A N 2.746 125.521 122.820 -0.075 0.000 2.381 151 A HA 0.845 5.165 4.320 0.000 0.000 0.299 151 A C -0.788 176.757 177.584 -0.065 0.000 1.049 151 A CA -0.546 51.443 52.037 -0.079 0.000 0.715 151 A CB 1.658 20.510 19.000 -0.246 0.000 1.222 151 A HN 0.667 nan 8.150 nan 0.000 0.428 152 S N 0.532 116.265 115.700 0.054 0.000 2.548 152 S HA 0.637 5.107 4.470 0.000 0.000 0.286 152 S C -1.122 173.596 174.600 0.198 0.000 1.098 152 S CA -0.435 57.856 58.200 0.152 0.000 0.930 152 S CB 0.800 64.183 63.200 0.305 0.000 1.070 152 S HN 0.651 nan 8.310 nan 0.000 0.480 153 W N 1.825 123.261 121.300 0.226 0.000 2.261 153 W HA 0.609 5.269 4.660 0.000 0.000 0.323 153 W C 0.655 177.186 176.519 0.020 0.000 1.243 153 W CA -0.400 57.043 57.345 0.163 0.000 1.210 153 W CB 0.536 30.064 29.460 0.114 0.000 1.149 153 W HN 0.787 nan 8.180 nan 0.000 0.562 154 A N 4.449 127.211 122.820 -0.097 0.000 2.346 154 A HA 0.508 4.828 4.320 0.000 0.000 0.252 154 A C -2.225 175.190 177.584 -0.282 0.000 1.089 154 A CA -1.187 50.290 52.037 -0.933 0.000 0.797 154 A CB -0.458 17.558 19.000 -1.640 0.000 1.047 154 A HN 0.405 nan 8.150 nan 0.000 0.494 155 P HA 0.357 nan 4.420 nan 0.000 0.274 155 P C -0.328 176.915 177.300 -0.096 0.000 1.237 155 P CA -0.010 63.029 63.100 -0.102 0.000 0.793 155 P CB 0.531 32.219 31.700 -0.019 0.000 0.977 156 A N 2.167 124.889 122.820 -0.163 0.000 2.540 156 A HA 0.200 4.520 4.320 0.000 0.000 0.239 156 A C 0.715 178.296 177.584 -0.004 0.000 1.061 156 A CA 0.531 52.486 52.037 -0.137 0.000 0.758 156 A CB -0.844 17.974 19.000 -0.303 0.000 0.991 156 A HN 0.533 nan 8.150 nan 0.000 0.502 171 R N 1.543 122.148 120.500 0.176 0.000 2.202 171 R HA 0.624 4.964 4.340 0.000 0.000 0.334 171 R C -0.805 175.771 176.300 0.461 0.000 1.036 171 R CA -0.125 56.130 56.100 0.259 0.000 0.878 171 R CB 1.031 31.388 30.300 0.096 0.000 1.067 171 R HN 0.267 nan 8.270 nan 0.000 0.457 172 K N 3.140 123.797 120.400 0.428 0.000 2.426 172 K HA 0.472 4.792 4.320 0.000 0.000 0.251 172 K C -1.151 175.610 176.600 0.269 0.000 0.941 172 K CA -0.717 55.732 56.287 0.270 0.000 0.808 172 K CB 1.856 34.403 32.500 0.078 0.000 1.265 172 K HN 0.379 nan 8.250 nan 0.000 0.432 173 F N -1.298 118.710 119.950 0.097 0.000 2.626 173 F HA 0.671 5.198 4.527 0.000 0.000 0.311 173 F C -1.405 174.563 175.800 0.279 0.000 1.088 173 F CA -1.315 56.688 58.000 0.003 0.000 0.949 173 F CB 0.949 39.604 39.000 -0.575 0.000 1.322 173 F HN 0.173 nan 8.300 nan 0.000 0.461 174 V N 2.109 122.332 119.914 0.515 0.000 2.459 174 V HA 0.777 4.897 4.120 0.000 0.000 0.295 174 V C -0.668 175.605 176.094 0.298 0.000 1.029 174 V CA 0.148 62.651 62.300 0.339 0.000 0.874 174 V CB 1.658 33.614 31.823 0.222 0.000 0.985 174 V HN 1.181 nan 8.190 nan 0.000 0.438 175 T N 3.256 117.983 114.554 0.288 0.000 2.888 175 T HA 0.828 5.178 4.350 0.000 0.000 0.284 175 T C -0.007 174.719 174.700 0.044 0.000 1.017 175 T CA -0.293 61.938 62.100 0.219 0.000 1.022 175 T CB 1.628 70.750 68.868 0.423 0.000 1.013 175 T HN 1.155 nan 8.240 nan 0.000 0.465 176 G N -0.065 108.644 108.800 -0.152 0.000 2.461 176 G HA2 0.702 4.662 3.960 0.000 0.000 0.323 176 G HA3 0.702 4.662 3.960 0.000 0.000 0.323 176 G C -0.349 174.242 174.900 -0.515 0.000 1.229 176 G CA -0.806 44.134 45.100 -0.265 0.000 0.941 176 G HN 1.044 nan 8.290 nan 0.000 0.477 177 G N -0.730 107.734 108.800 -0.560 0.000 2.730 177 G HA2 0.621 4.581 3.960 0.000 0.000 0.289 177 G HA3 0.621 4.581 3.960 0.000 0.000 0.289 177 G C 0.545 175.384 174.900 -0.102 0.000 1.341 177 G CA 0.234 45.035 45.100 -0.498 0.000 0.932 177 G HN 1.119 nan 8.290 nan 0.000 0.481 178 A N -0.538 122.254 122.820 -0.047 0.000 2.238 178 A HA 0.178 4.498 4.320 0.000 0.000 0.208 178 A C 1.460 179.194 177.584 0.249 0.000 1.177 178 A CA 1.466 53.544 52.037 0.069 0.000 0.804 178 A CB -0.214 18.626 19.000 -0.267 0.000 0.823 178 A HN 0.606 nan 8.150 nan 0.000 0.482 179 D N -1.116 119.402 120.400 0.195 0.000 2.324 179 D HA -0.024 4.616 4.640 0.000 0.000 0.235 179 D C 0.437 176.843 176.300 0.176 0.000 1.095 179 D CA 0.372 54.489 54.000 0.195 0.000 0.871 179 D CB -1.213 39.700 40.800 0.187 0.000 0.906 179 D HN 0.579 nan 8.370 nan 0.000 0.522 180 N N -1.712 117.094 118.700 0.177 0.000 2.955 180 N HA -0.182 4.558 4.740 0.000 0.000 0.230 180 N C -0.471 175.122 175.510 0.139 0.000 0.891 180 N CA 0.646 53.777 53.050 0.136 0.000 1.002 180 N CB -1.094 37.458 38.487 0.109 0.000 1.063 180 N HN 0.278 nan 8.380 nan 0.000 0.601 181 L N 1.053 122.370 121.223 0.157 0.000 2.416 181 L HA 0.661 5.001 4.340 0.000 0.000 0.262 181 L C 0.394 177.346 176.870 0.137 0.000 1.093 181 L CA -0.788 54.131 54.840 0.131 0.000 0.801 181 L CB 1.248 43.358 42.059 0.084 0.000 1.191 181 L HN -0.201 nan 8.230 nan 0.000 0.459 182 V N 1.221 121.126 119.914 -0.015 0.000 2.540 182 V HA 0.453 4.573 4.120 0.000 0.000 0.302 182 V C -0.440 175.513 176.094 -0.235 0.000 1.035 182 V CA -0.738 61.477 62.300 -0.143 0.000 0.873 182 V CB 1.925 33.509 31.823 -0.397 0.000 0.992 182 V HN 0.653 nan 8.190 nan 0.000 0.428 183 K N 4.255 124.588 120.400 -0.112 0.000 2.422 183 K HA 0.693 5.013 4.320 0.000 0.000 0.251 183 K C -1.671 174.769 176.600 -0.267 0.000 0.933 183 K CA -0.767 55.368 56.287 -0.254 0.000 0.798 183 K CB 2.721 35.101 32.500 -0.200 0.000 1.238 183 K HN 0.414 nan 8.250 nan 0.000 0.428 184 I N 2.157 122.435 120.570 -0.488 0.000 2.378 184 I HA 0.362 4.532 4.170 0.000 0.000 0.291 184 I C -1.272 174.567 176.117 -0.464 0.000 0.992 184 I CA -0.208 60.917 61.300 -0.292 0.000 1.154 184 I CB 0.770 38.649 38.000 -0.202 0.000 1.315 184 I HN 0.429 nan 8.210 nan 0.000 0.448 185 W N 5.981 127.057 121.300 -0.373 0.000 2.666 185 W HA 0.676 5.336 4.660 0.000 0.000 0.334 185 W C -0.139 176.292 176.519 -0.146 0.000 1.051 185 W CA -0.823 56.296 57.345 -0.378 0.000 1.224 185 W CB 1.181 30.174 29.460 -0.778 0.000 1.405 185 W HN 0.194 nan 8.180 nan 0.000 0.513 186 K N 2.154 122.714 120.400 0.267 0.000 2.378 186 K HA 0.303 4.623 4.320 0.000 0.000 0.252 186 K C -1.349 175.419 176.600 0.281 0.000 0.931 186 K CA -1.092 55.372 56.287 0.295 0.000 0.794 186 K CB 1.755 34.353 32.500 0.163 0.000 1.181 186 K HN 0.527 nan 8.250 nan 0.000 0.425 187 Y N 3.529 123.873 120.300 0.073 0.000 2.425 187 Y HA 0.106 4.656 4.550 0.000 0.000 0.331 187 Y C -0.369 175.445 175.900 -0.143 0.000 1.157 187 Y CA 0.380 58.283 58.100 -0.329 0.000 1.372 187 Y CB 0.560 38.701 38.460 -0.533 0.000 1.253 187 Y HN 0.538 nan 8.280 nan 0.000 0.536 188 N N 3.036 121.168 118.700 -0.947 0.000 2.284 188 N HA 0.152 4.892 4.740 0.000 0.000 0.300 188 N C -0.187 174.751 175.510 -0.953 0.000 1.047 188 N CA -0.212 52.420 53.050 -0.697 0.000 0.821 188 N CB 2.125 40.411 38.487 -0.336 0.000 1.337 188 N HN 0.785 nan 8.380 nan 0.000 0.482 189 S N 2.064 117.451 115.700 -0.523 0.000 2.387 189 S HA -0.087 4.383 4.470 0.000 0.000 0.226 189 S C 0.667 175.152 174.600 -0.192 0.000 1.026 189 S CA 1.031 59.056 58.200 -0.292 0.000 0.972 189 S CB 0.040 63.179 63.200 -0.101 0.000 0.814 189 S HN 0.622 nan 8.310 nan 0.000 0.477 190 D N 1.962 122.261 120.400 -0.168 0.000 2.123 190 D HA 0.116 4.756 4.640 0.000 0.000 0.200 190 D C 1.907 178.143 176.300 -0.106 0.000 0.976 190 D CA 1.132 55.069 54.000 -0.105 0.000 0.831 190 D CB -0.385 40.367 40.800 -0.080 0.000 0.974 190 D HN 0.400 nan 8.370 nan 0.000 0.469 191 A N 0.048 122.779 122.820 -0.148 0.000 2.208 191 A HA -0.039 4.282 4.320 0.000 0.000 0.209 191 A C 0.823 178.337 177.584 -0.116 0.000 1.161 191 A CA 0.321 52.291 52.037 -0.113 0.000 0.782 191 A CB -0.332 18.609 19.000 -0.099 0.000 0.816 191 A HN 0.188 nan 8.150 nan 0.000 0.477 192 Q N -1.127 118.560 119.800 -0.189 0.000 2.480 192 Q HA -0.198 4.142 4.340 0.000 0.000 0.265 192 Q C 0.215 176.233 176.000 0.030 0.000 1.072 192 Q CA 1.163 56.920 55.803 -0.077 0.000 1.018 192 Q CB -2.103 26.642 28.738 0.011 0.000 1.433 192 Q HN 0.656 nan 8.270 nan 0.000 0.513 193 T N -2.266 112.212 114.554 -0.125 0.000 2.665 193 T HA 0.525 4.875 4.350 0.000 0.000 0.303 193 T C -1.887 172.772 174.700 -0.069 0.000 1.334 193 T CA -0.616 61.507 62.100 0.038 0.000 1.011 193 T CB 0.893 69.817 68.868 0.094 0.000 1.573 193 T HN 0.136 nan 8.240 nan 0.000 0.492 194 Y N 1.921 122.372 120.300 0.251 0.000 2.477 194 Y HA 0.472 5.022 4.550 0.000 0.000 0.349 194 Y C 0.762 176.850 175.900 0.314 0.000 0.977 194 Y CA -0.541 57.726 58.100 0.278 0.000 1.214 194 Y CB 0.666 39.314 38.460 0.313 0.000 1.124 194 Y HN 0.477 nan 8.280 nan 0.000 0.521 195 V N 2.162 122.257 119.914 0.303 0.000 2.904 195 V HA 0.354 4.474 4.120 0.000 0.000 0.305 195 V C -0.104 176.091 176.094 0.169 0.000 1.067 195 V CA -1.256 61.185 62.300 0.235 0.000 1.044 195 V CB 1.320 33.178 31.823 0.057 0.000 1.050 195 V HN 0.575 nan 8.190 nan 0.000 0.475 196 L N 2.051 123.202 121.223 -0.119 0.000 2.410 196 L HA 0.296 4.636 4.340 0.000 0.000 0.273 196 L C 1.115 177.787 176.870 -0.331 0.000 1.144 196 L CA 0.872 55.346 54.840 -0.610 0.000 0.863 196 L CB 0.268 41.876 42.059 -0.751 0.000 1.140 196 L HN 0.999 nan 8.230 nan 0.000 0.463 197 E N 1.534 121.534 120.200 -0.332 0.000 2.162 197 E HA 0.152 4.502 4.350 0.000 0.000 0.193 197 E C -0.346 176.153 176.600 -0.168 0.000 0.953 197 E CA 0.273 56.579 56.400 -0.156 0.000 0.849 197 E CB 0.520 30.201 29.700 -0.031 0.000 0.810 197 E HN 0.709 nan 8.360 nan 0.000 0.470 198 S N -0.412 115.123 115.700 -0.276 0.000 2.543 198 S HA 0.284 4.754 4.470 0.000 0.000 0.271 198 S C -1.151 173.230 174.600 -0.365 0.000 1.148 198 S CA -0.706 57.350 58.200 -0.241 0.000 0.914 198 S CB 2.107 65.231 63.200 -0.128 0.000 1.096 198 S HN -0.011 nan 8.310 nan 0.000 0.471 199 T N 3.589 117.968 114.554 -0.291 0.000 2.749 199 T HA 0.477 4.827 4.350 0.000 0.000 0.287 199 T C -0.383 174.154 174.700 -0.272 0.000 0.970 199 T CA -0.387 61.539 62.100 -0.290 0.000 0.980 199 T CB 0.088 68.826 68.868 -0.217 0.000 0.924 199 T HN 0.368 nan 8.240 nan 0.000 0.456 200 L N 3.932 124.912 121.223 -0.405 0.000 2.265 200 L HA 0.473 4.813 4.340 0.000 0.000 0.289 200 L C 0.518 177.245 176.870 -0.239 0.000 1.033 200 L CA -0.608 53.910 54.840 -0.538 0.000 0.814 200 L CB 0.979 42.194 42.059 -1.407 0.000 1.203 200 L HN 0.568 nan 8.230 nan 0.000 0.423 201 E N 1.568 121.799 120.200 0.053 0.000 2.202 201 E HA 0.644 4.994 4.350 0.000 0.000 0.272 201 E C 0.429 177.224 176.600 0.326 0.000 0.951 201 E CA -0.214 56.283 56.400 0.163 0.000 0.813 201 E CB 2.361 32.112 29.700 0.085 0.000 1.151 201 E HN 0.797 nan 8.360 nan 0.000 0.398 202 G N 1.507 110.433 108.800 0.211 0.000 3.751 202 G HA2 -0.105 3.855 3.960 0.000 0.000 0.216 202 G HA3 -0.105 3.855 3.960 0.000 0.000 0.216 202 G C -0.192 174.672 174.900 -0.058 0.000 0.911 202 G CA -0.513 44.624 45.100 0.060 0.000 0.869 202 G HN 0.497 nan 8.290 nan 0.000 0.462 203 H N 1.913 121.042 119.070 0.098 0.000 2.646 203 H HA 0.402 4.958 4.556 0.000 0.000 0.325 203 H C 1.248 176.574 175.328 -0.002 0.000 1.075 203 H CA 0.867 56.937 56.048 0.036 0.000 1.421 203 H CB 1.848 31.640 29.762 0.050 0.000 1.461 203 H HN 0.296 nan 8.280 nan 0.000 0.525 204 S N 1.442 117.184 115.700 0.069 0.000 2.548 204 S HA 0.056 4.526 4.470 0.000 0.000 0.215 204 S C 0.456 175.017 174.600 -0.065 0.000 0.976 204 S CA -0.146 58.050 58.200 -0.008 0.000 0.908 204 S CB 0.718 63.892 63.200 -0.043 0.000 0.781 204 S HN 0.596 nan 8.310 nan 0.000 0.519 205 D N -0.612 119.748 120.400 -0.067 0.000 2.615 205 D HA 0.216 4.856 4.640 0.000 0.000 0.267 205 D C -1.039 175.187 176.300 -0.124 0.000 1.236 205 D CA -0.671 53.186 54.000 -0.238 0.000 0.839 205 D CB 1.067 41.637 40.800 -0.384 0.000 1.380 205 D HN 0.061 nan 8.370 nan 0.000 0.433 206 W N 1.114 122.365 121.300 -0.082 0.000 2.551 206 W HA 0.026 4.686 4.660 0.000 0.000 0.336 206 W C 0.167 176.565 176.519 -0.202 0.000 1.158 206 W CA -0.383 56.888 57.345 -0.123 0.000 1.258 206 W CB -0.764 28.622 29.460 -0.123 0.000 1.157 206 W HN -0.050 nan 8.180 nan 0.000 0.562 207 V N 6.441 126.343 119.914 -0.021 0.000 2.530 207 V HA 0.126 4.246 4.120 0.000 0.000 0.282 207 V C 1.382 177.390 176.094 -0.143 0.000 1.048 207 V CA -0.319 61.859 62.300 -0.204 0.000 0.997 207 V CB 1.250 32.921 31.823 -0.254 0.000 0.987 207 V HN 0.448 nan 8.190 nan 0.000 0.477 208 R N 1.904 122.304 120.500 -0.167 0.000 2.167 208 R HA 0.263 4.603 4.340 0.000 0.000 0.201 208 R C -0.028 176.234 176.300 -0.062 0.000 1.024 208 R CA 0.340 56.382 56.100 -0.096 0.000 1.053 208 R CB 0.137 30.364 30.300 -0.121 0.000 0.987 208 R HN 0.776 nan 8.270 nan 0.000 0.493 209 D N -0.218 120.133 120.400 -0.082 0.000 2.947 209 D HA 0.264 4.904 4.640 0.000 0.000 0.224 209 D C -1.256 175.024 176.300 -0.033 0.000 1.230 209 D CA -0.498 53.480 54.000 -0.036 0.000 0.871 209 D CB 2.321 43.120 40.800 -0.001 0.000 1.671 209 D HN -0.141 nan 8.370 nan 0.000 0.507 210 V N 0.013 119.934 119.914 0.012 0.000 2.769 210 V HA 1.053 5.173 4.120 0.000 0.000 0.312 210 V C -0.701 175.483 176.094 0.151 0.000 1.061 210 V CA -0.905 61.430 62.300 0.059 0.000 0.931 210 V CB 1.366 33.208 31.823 0.032 0.000 1.010 210 V HN 0.789 nan 8.190 nan 0.000 0.433 211 A N 3.847 126.815 122.820 0.246 0.000 2.437 211 A HA 0.639 4.959 4.320 0.000 0.000 0.293 211 A C -1.406 176.569 177.584 0.653 0.000 1.038 211 A CA -0.386 51.906 52.037 0.424 0.000 0.708 211 A CB 1.428 20.628 19.000 0.333 0.000 1.251 211 A HN 1.072 nan 8.150 nan 0.000 0.409 212 W N 2.955 124.507 121.300 0.419 0.000 2.351 212 W HA 0.508 5.168 4.660 0.000 0.000 0.311 212 W C 0.331 176.967 176.519 0.195 0.000 1.168 212 W CA -0.266 57.263 57.345 0.307 0.000 1.200 212 W CB 1.930 31.550 29.460 0.267 0.000 1.221 212 W HN 0.723 nan 8.180 nan 0.000 0.519 213 S N 6.005 121.749 115.700 0.073 0.000 2.548 213 S HA 0.201 4.671 4.470 0.000 0.000 0.277 213 S C -1.451 173.245 174.600 0.159 0.000 1.315 213 S CA -0.994 57.022 58.200 -0.308 0.000 1.050 213 S CB 1.255 63.824 63.200 -1.051 0.000 0.918 213 S HN 0.291 nan 8.310 nan 0.000 0.497 214 P HA 0.070 nan 4.420 nan 0.000 0.242 214 P C 0.216 177.585 177.300 0.114 0.000 1.197 214 P CA 0.225 63.416 63.100 0.151 0.000 0.765 214 P CB -0.171 31.625 31.700 0.159 0.000 0.936 215 T N 0.525 115.130 114.554 0.084 0.000 2.819 215 T HA -0.023 4.327 4.350 0.000 0.000 0.282 215 T C 1.295 176.062 174.700 0.112 0.000 1.013 215 T CA 0.491 62.636 62.100 0.076 0.000 1.159 215 T CB 0.135 69.018 68.868 0.026 0.000 1.007 215 T HN -0.176 nan 8.240 nan 0.000 0.514 216 V N 5.565 125.533 119.914 0.089 0.000 3.623 216 V HA 0.153 4.273 4.120 0.000 0.000 0.271 216 V C 1.256 177.403 176.094 0.087 0.000 1.248 216 V CA 0.270 62.621 62.300 0.084 0.000 1.156 216 V CB -1.078 30.783 31.823 0.064 0.000 0.870 216 V HN 0.658 nan 8.190 nan 0.000 0.453 217 L N -0.367 120.917 121.223 0.101 0.000 2.425 217 L HA 0.173 4.513 4.340 0.000 0.000 0.225 217 L C 1.485 178.415 176.870 0.100 0.000 1.222 217 L CA -0.096 54.803 54.840 0.099 0.000 0.832 217 L CB 0.129 42.258 42.059 0.117 0.000 1.238 217 L HN 0.111 nan 8.230 nan 0.000 0.533 218 L N -0.379 120.892 121.223 0.081 0.000 2.599 218 L HA 0.132 4.472 4.340 0.000 0.000 0.230 218 L C 0.849 177.742 176.870 0.038 0.000 1.141 218 L CA 0.425 55.298 54.840 0.054 0.000 0.877 218 L CB -0.516 41.564 42.059 0.035 0.000 1.009 218 L HN 0.422 nan 8.230 nan 0.000 0.447 219 R N -0.376 120.168 120.500 0.073 0.000 2.670 219 R HA 0.492 4.832 4.340 0.000 0.000 0.289 219 R C -0.893 175.447 176.300 0.068 0.000 0.965 219 R CA -0.373 55.726 56.100 -0.002 0.000 0.899 219 R CB 1.860 32.130 30.300 -0.051 0.000 1.173 219 R HN -0.099 nan 8.270 nan 0.000 0.456 220 S N 2.389 118.061 115.700 -0.047 0.000 2.489 220 S HA 0.431 4.901 4.470 0.000 0.000 0.291 220 S C -1.419 173.171 174.600 -0.017 0.000 1.151 220 S CA -0.406 57.881 58.200 0.144 0.000 1.082 220 S CB 0.789 64.154 63.200 0.275 0.000 1.019 220 S HN 0.380 nan 8.310 nan 0.000 0.492 221 Y N 1.698 122.030 120.300 0.052 0.000 2.364 221 Y HA 0.594 5.144 4.550 0.000 0.000 0.340 221 Y C -0.111 175.717 175.900 -0.120 0.000 0.975 221 Y CA -0.738 57.344 58.100 -0.030 0.000 1.089 221 Y CB 1.073 39.342 38.460 -0.319 0.000 1.192 221 Y HN 0.425 nan 8.280 nan 0.000 0.454 222 L N 2.712 124.075 121.223 0.232 0.000 2.370 222 L HA 0.900 5.240 4.340 0.000 0.000 0.266 222 L C -0.767 176.415 176.870 0.521 0.000 1.002 222 L CA -1.128 53.820 54.840 0.181 0.000 0.818 222 L CB 2.109 44.036 42.059 -0.220 0.000 1.325 222 L HN 0.734 nan 8.230 nan 0.000 0.418 223 A N 1.766 124.901 122.820 0.525 0.000 2.410 223 A HA 0.643 4.963 4.320 0.000 0.000 0.289 223 A C -0.347 177.361 177.584 0.207 0.000 1.200 223 A CA -0.463 51.773 52.037 0.332 0.000 0.751 223 A CB 1.218 20.277 19.000 0.099 0.000 1.161 223 A HN 0.629 nan 8.150 nan 0.000 0.459 224 S N 0.996 116.864 115.700 0.280 0.000 2.654 224 S HA 0.856 5.326 4.470 0.000 0.000 0.283 224 S C -0.457 174.199 174.600 0.093 0.000 1.180 224 S CA -0.685 57.642 58.200 0.210 0.000 1.021 224 S CB 1.759 65.226 63.200 0.445 0.000 1.018 224 S HN 1.189 nan 8.310 nan 0.000 0.532 225 V N 0.847 120.703 119.914 -0.098 0.000 2.891 225 V HA 0.760 4.880 4.120 0.000 0.000 0.304 225 V C -0.588 175.325 176.094 -0.301 0.000 1.171 225 V CA -0.249 61.959 62.300 -0.152 0.000 0.943 225 V CB 2.224 33.951 31.823 -0.160 0.000 1.037 225 V HN 1.170 nan 8.190 nan 0.000 0.427 226 S N 2.617 118.165 115.700 -0.253 0.000 2.661 226 S HA 0.445 4.915 4.470 0.000 0.000 0.285 226 S C 0.331 174.770 174.600 -0.268 0.000 1.138 226 S CA -0.210 57.821 58.200 -0.282 0.000 0.855 226 S CB 2.172 65.230 63.200 -0.238 0.000 1.136 226 S HN 0.783 nan 8.310 nan 0.000 0.484 227 Q N 0.950 120.594 119.800 -0.260 0.000 2.291 227 Q HA -0.079 4.261 4.340 0.000 0.000 0.205 227 Q C 1.044 176.904 176.000 -0.232 0.000 0.970 227 Q CA 2.361 57.984 55.803 -0.299 0.000 0.876 227 Q CB -0.216 28.358 28.738 -0.273 0.000 0.935 227 Q HN 0.762 nan 8.270 nan 0.000 0.455 228 D N -0.705 119.604 120.400 -0.151 0.000 2.378 228 D HA -0.147 4.493 4.640 0.000 0.000 0.227 228 D C -0.194 176.075 176.300 -0.052 0.000 1.012 228 D CA 0.347 54.291 54.000 -0.093 0.000 0.905 228 D CB -0.183 40.600 40.800 -0.029 0.000 0.895 228 D HN 0.328 nan 8.370 nan 0.000 0.532 229 R N -1.113 119.347 120.500 -0.066 0.000 3.776 229 R HA -0.128 4.212 4.340 0.000 0.000 0.312 229 R C -0.377 175.985 176.300 0.103 0.000 1.181 229 R CA 1.139 57.234 56.100 -0.008 0.000 0.836 229 R CB -3.211 27.098 30.300 0.014 0.000 1.324 229 R HN 0.555 nan 8.270 nan 0.000 0.501 230 T N -3.311 111.285 114.554 0.070 0.000 2.863 230 T HA 0.578 4.928 4.350 0.000 0.000 0.285 230 T C -0.016 174.716 174.700 0.054 0.000 1.009 230 T CA -0.807 61.344 62.100 0.086 0.000 0.989 230 T CB 2.442 71.296 68.868 -0.023 0.000 1.004 230 T HN 0.295 nan 8.240 nan 0.000 0.455 231 C N 4.089 123.378 119.300 -0.019 0.000 2.329 231 C HA 0.762 5.222 4.460 0.000 0.000 0.329 231 C C -0.349 174.529 174.990 -0.187 0.000 1.275 231 C CA -0.905 58.041 59.018 -0.119 0.000 1.726 231 C CB -1.352 26.205 27.740 -0.304 0.000 2.291 231 C HN 0.905 nan 8.230 nan 0.000 0.514 232 I N 7.038 127.518 120.570 -0.151 0.000 2.382 232 I HA 0.345 4.515 4.170 0.000 0.000 0.286 232 I C -0.438 175.473 176.117 -0.343 0.000 1.002 232 I CA -0.425 60.656 61.300 -0.366 0.000 1.135 232 I CB 1.303 38.957 38.000 -0.578 0.000 1.288 232 I HN 0.469 nan 8.210 nan 0.000 0.448 233 I N 5.809 126.159 120.570 -0.366 0.000 2.474 233 I HA 0.118 4.288 4.170 0.000 0.000 0.287 233 I C -0.806 175.184 176.117 -0.212 0.000 1.048 233 I CA 0.259 61.480 61.300 -0.132 0.000 1.383 233 I CB 0.349 38.294 38.000 -0.091 0.000 1.412 233 I HN 0.355 nan 8.210 nan 0.000 0.531 234 W N 4.956 126.336 121.300 0.133 0.000 2.600 234 W HA 0.623 5.283 4.660 0.000 0.000 0.325 234 W C -0.348 176.355 176.519 0.305 0.000 1.034 234 W CA -0.663 56.785 57.345 0.173 0.000 1.226 234 W CB 1.721 31.181 29.460 -0.000 0.000 1.379 234 W HN 0.466 nan 8.180 nan 0.000 0.466 235 T N -0.123 114.692 114.554 0.434 0.000 2.887 235 T HA 0.632 4.982 4.350 0.000 0.000 0.288 235 T C -0.981 173.582 174.700 -0.229 0.000 1.021 235 T CA -1.002 61.111 62.100 0.021 0.000 1.000 235 T CB 2.345 71.088 68.868 -0.209 0.000 1.034 235 T HN 0.476 nan 8.240 nan 0.000 0.467 236 Q N 0.841 120.269 119.800 -0.620 0.000 2.275 236 Q HA 0.257 4.597 4.340 0.000 0.000 0.266 236 Q C -0.622 175.106 176.000 -0.455 0.000 1.002 236 Q CA -0.651 54.651 55.803 -0.835 0.000 0.761 236 Q CB 1.688 29.385 28.738 -1.734 0.000 1.255 236 Q HN 0.731 nan 8.270 nan 0.000 0.446 237 D N 1.963 122.179 120.400 -0.307 0.000 2.323 237 D HA 0.006 4.646 4.640 0.000 0.000 0.209 237 D C -0.126 176.092 176.300 -0.135 0.000 0.973 237 D CA 0.914 54.806 54.000 -0.180 0.000 0.874 237 D CB 0.421 41.145 40.800 -0.127 0.000 0.930 237 D HN 0.614 nan 8.370 nan 0.000 0.521 238 N N -0.150 118.451 118.700 -0.165 0.000 2.484 238 N HA 0.036 4.776 4.740 0.000 0.000 0.269 238 N C -0.722 174.724 175.510 -0.107 0.000 1.237 238 N CA -0.612 52.377 53.050 -0.101 0.000 0.838 238 N CB 2.108 40.553 38.487 -0.069 0.000 1.593 238 N HN -0.183 nan 8.380 nan 0.000 0.485 239 E N 1.398 121.575 120.200 -0.038 0.000 2.502 239 E HA -0.127 4.223 4.350 0.000 0.000 0.261 239 E C -0.243 176.346 176.600 -0.019 0.000 0.974 239 E CA 0.515 56.914 56.400 -0.001 0.000 0.936 239 E CB 0.363 30.083 29.700 0.032 0.000 0.926 239 E HN 0.639 nan 8.360 nan 0.000 0.459 240 Q N 1.371 121.169 119.800 -0.003 0.000 1.770 240 Q HA -0.207 4.133 4.340 0.000 0.000 0.062 240 Q C -0.042 175.920 176.000 -0.062 0.000 1.307 240 Q CA 0.586 56.382 55.803 -0.011 0.000 0.199 240 Q CB -1.443 27.294 28.738 -0.000 0.000 4.790 240 Q HN 1.341 nan 8.270 nan 0.000 0.301 241 G N -0.319 108.454 108.800 -0.045 0.000 2.728 241 G HA2 -0.003 3.957 3.960 0.000 0.000 0.294 241 G HA3 -0.003 3.957 3.960 0.000 0.000 0.294 241 G C -2.631 172.212 174.900 -0.096 0.000 1.342 241 G CA -0.426 44.635 45.100 -0.065 0.000 0.866 241 G HN 1.017 nan 8.290 nan 0.000 0.534 242 P HA 0.452 nan 4.420 nan 0.000 0.280 242 P C -0.828 176.421 177.300 -0.085 0.000 1.244 242 P CA -0.221 62.864 63.100 -0.024 0.000 0.784 242 P CB 0.506 32.207 31.700 0.002 0.000 0.913 243 W N 2.901 124.224 121.300 0.038 0.000 2.322 243 W HA 0.318 4.978 4.660 0.000 0.000 0.307 243 W C 0.340 176.952 176.519 0.155 0.000 1.220 243 W CA -0.283 57.113 57.345 0.086 0.000 1.210 243 W CB 1.105 30.609 29.460 0.074 0.000 1.223 243 W HN 0.142 nan 8.180 nan 0.000 0.511 244 K N 3.185 123.799 120.400 0.356 0.000 2.240 244 K HA 0.202 4.522 4.320 0.000 0.000 0.271 244 K C -0.264 176.420 176.600 0.140 0.000 1.018 244 K CA -0.815 55.589 56.287 0.196 0.000 0.874 244 K CB 1.175 33.717 32.500 0.070 0.000 1.098 244 K HN 0.187 nan 8.250 nan 0.000 0.458 245 K N 1.995 122.377 120.400 -0.030 0.000 2.339 245 K HA 0.171 4.491 4.320 0.000 0.000 0.286 245 K C -0.945 175.465 176.600 -0.316 0.000 1.050 245 K CA 0.135 56.136 56.287 -0.477 0.000 0.956 245 K CB 0.449 32.648 32.500 -0.502 0.000 0.990 245 K HN 0.530 nan 8.250 nan 0.000 0.475 246 T N 5.131 119.459 114.554 -0.377 0.000 2.890 246 T HA 0.214 4.564 4.350 0.000 0.000 0.295 246 T C -0.496 174.052 174.700 -0.253 0.000 0.993 246 T CA -0.694 61.301 62.100 -0.175 0.000 0.979 246 T CB 0.754 69.651 68.868 0.048 0.000 0.967 246 T HN 0.539 nan 8.240 nan 0.000 0.441 247 L N 4.447 125.544 121.223 -0.210 0.000 2.360 247 L HA 0.221 4.561 4.340 0.000 0.000 0.276 247 L C 1.408 178.176 176.870 -0.171 0.000 1.121 247 L CA -0.393 54.316 54.840 -0.220 0.000 0.845 247 L CB 0.770 42.722 42.059 -0.179 0.000 1.143 247 L HN 0.652 nan 8.230 nan 0.000 0.452 248 L N 5.284 126.342 121.223 -0.274 0.000 2.013 248 L HA -0.146 4.194 4.340 0.000 0.000 0.212 248 L C 0.726 177.431 176.870 -0.275 0.000 1.073 248 L CA 1.862 56.472 54.840 -0.383 0.000 0.753 248 L CB -0.158 41.528 42.059 -0.621 0.000 0.890 248 L HN 0.699 nan 8.230 nan 0.000 0.432 249 K N -2.364 117.887 120.400 -0.249 0.000 2.508 249 K HA 0.288 4.608 4.320 0.000 0.000 0.260 249 K C 0.254 176.761 176.600 -0.155 0.000 0.949 249 K CA -0.600 55.571 56.287 -0.194 0.000 0.834 249 K CB 1.226 33.555 32.500 -0.285 0.000 1.365 249 K HN -0.063 nan 8.250 nan 0.000 0.437 250 E N 0.734 120.869 120.200 -0.108 0.000 2.204 250 E HA -0.109 4.241 4.350 0.000 0.000 0.194 250 E C -0.556 175.978 176.600 -0.109 0.000 0.989 250 E CA 1.179 57.523 56.400 -0.092 0.000 0.824 250 E CB 0.155 29.820 29.700 -0.059 0.000 0.756 250 E HN 0.548 nan 8.360 nan 0.000 0.477 251 E N 0.994 121.108 120.200 -0.143 0.000 2.248 251 E HA 0.239 4.589 4.350 0.000 0.000 0.272 251 E C -0.536 175.939 176.600 -0.208 0.000 1.008 251 E CA -0.463 55.846 56.400 -0.151 0.000 0.856 251 E CB 1.098 30.712 29.700 -0.143 0.000 1.120 251 E HN -0.128 nan 8.360 nan 0.000 0.397 252 K N 1.148 121.466 120.400 -0.137 0.000 2.319 252 K HA 0.188 4.508 4.320 0.000 0.000 0.265 252 K C -0.459 176.059 176.600 -0.137 0.000 1.000 252 K CA -0.177 56.059 56.287 -0.084 0.000 0.943 252 K CB 0.345 32.828 32.500 -0.028 0.000 0.950 252 K HN 0.329 nan 8.250 nan 0.000 0.485 253 F N 2.498 122.426 119.950 -0.037 0.000 2.382 253 F HA 0.096 4.623 4.527 0.000 0.000 0.331 253 F C -0.815 174.980 175.800 -0.008 0.000 1.121 253 F CA -1.677 56.319 58.000 -0.008 0.000 1.183 253 F CB 0.420 39.415 39.000 -0.009 0.000 1.207 253 F HN 0.499 nan 8.300 nan 0.000 0.555 254 P HA -0.119 nan 4.420 nan 0.000 0.218 254 P C -0.131 177.224 177.300 0.092 0.000 1.149 254 P CA 1.427 64.589 63.100 0.103 0.000 0.817 254 P CB 0.394 32.154 31.700 0.100 0.000 0.785 255 D N -1.887 118.581 120.400 0.114 0.000 2.559 255 D HA 0.211 4.851 4.640 0.000 0.000 0.250 255 D C -0.828 175.474 176.300 0.003 0.000 1.135 255 D CA -1.026 53.017 54.000 0.071 0.000 0.955 255 D CB 2.037 42.902 40.800 0.110 0.000 1.442 255 D HN -0.389 nan 8.370 nan 0.000 0.471 256 V N 2.103 121.966 119.914 -0.085 0.000 2.509 256 V HA 0.035 4.155 4.120 0.000 0.000 0.297 256 V C 0.389 176.168 176.094 -0.526 0.000 1.014 256 V CA 0.293 62.386 62.300 -0.344 0.000 1.127 256 V CB -0.245 31.265 31.823 -0.523 0.000 0.925 256 V HN 0.290 nan 8.190 nan 0.000 0.480 257 L N 5.129 126.069 121.223 -0.471 0.000 2.349 257 L HA 0.207 4.547 4.340 0.000 0.000 0.275 257 L C 0.417 176.980 176.870 -0.512 0.000 1.115 257 L CA 0.214 54.813 54.840 -0.401 0.000 0.820 257 L CB 0.693 42.539 42.059 -0.355 0.000 1.135 257 L HN 0.733 nan 8.230 nan 0.000 0.445 258 W N 1.081 122.324 121.300 -0.095 0.000 2.968 258 W HA 0.245 4.905 4.660 0.000 0.000 0.253 258 W C 0.598 177.067 176.519 -0.083 0.000 1.150 258 W CA -0.352 56.945 57.345 -0.080 0.000 1.463 258 W CB 0.535 29.960 29.460 -0.059 0.000 0.906 258 W HN 0.266 nan 8.180 nan 0.000 0.650 259 R N 0.470 121.038 120.500 0.113 0.000 2.725 259 R HA 0.758 5.098 4.340 0.000 0.000 0.277 259 R C -1.062 175.209 176.300 -0.048 0.000 0.987 259 R CA -0.784 55.342 56.100 0.043 0.000 0.901 259 R CB 1.625 31.967 30.300 0.069 0.000 1.207 259 R HN -0.138 nan 8.270 nan 0.000 0.463 260 A N 0.605 123.382 122.820 -0.071 0.000 2.422 260 A HA 0.663 4.983 4.320 0.000 0.000 0.302 260 A C -1.028 176.456 177.584 -0.167 0.000 1.041 260 A CA -0.584 51.346 52.037 -0.177 0.000 0.708 260 A CB 1.987 20.840 19.000 -0.245 0.000 1.257 260 A HN 0.529 nan 8.150 nan 0.000 0.414 261 S N 1.185 116.736 115.700 -0.249 0.000 2.575 261 S HA 0.689 5.159 4.470 0.000 0.000 0.278 261 S C -1.726 172.760 174.600 -0.190 0.000 1.139 261 S CA -0.350 57.779 58.200 -0.117 0.000 0.954 261 S CB 0.560 63.766 63.200 0.010 0.000 1.054 261 S HN 0.600 nan 8.310 nan 0.000 0.483 262 W N 3.201 124.587 121.300 0.142 0.000 2.496 262 W HA 0.494 5.154 4.660 0.000 0.000 0.327 262 W C 0.773 177.371 176.519 0.132 0.000 1.086 262 W CA -0.711 56.722 57.345 0.146 0.000 1.222 262 W CB 1.454 31.022 29.460 0.180 0.000 1.304 262 W HN 0.772 nan 8.180 nan 0.000 0.547 263 S N 2.360 118.303 115.700 0.405 0.000 2.579 263 S HA 0.129 4.599 4.470 0.000 0.000 0.275 263 S C 0.780 175.521 174.600 0.235 0.000 1.345 263 S CA -0.532 57.823 58.200 0.257 0.000 1.031 263 S CB 0.731 64.058 63.200 0.211 0.000 0.892 263 S HN 0.574 nan 8.310 nan 0.000 0.529 264 L N 1.070 122.392 121.223 0.164 0.000 2.201 264 L HA 0.059 4.399 4.340 0.000 0.000 0.212 264 L C 1.264 178.200 176.870 0.111 0.000 1.105 264 L CA 0.835 55.755 54.840 0.134 0.000 0.775 264 L CB -0.860 41.251 42.059 0.086 0.000 0.913 264 L HN 0.928 nan 8.230 nan 0.000 0.440 265 S N -1.439 114.324 115.700 0.104 0.000 2.566 265 S HA 0.633 5.103 4.470 0.000 0.000 0.273 265 S C -0.056 174.599 174.600 0.092 0.000 1.157 265 S CA 0.009 58.261 58.200 0.086 0.000 0.938 265 S CB 2.074 65.312 63.200 0.063 0.000 1.087 265 S HN 0.328 nan 8.310 nan 0.000 0.474 266 G N 2.827 111.677 108.800 0.083 0.000 2.705 266 G HA2 -0.124 3.836 3.960 0.000 0.000 0.193 266 G HA3 -0.124 3.836 3.960 0.000 0.000 0.193 266 G C 0.359 175.321 174.900 0.102 0.000 1.015 266 G CA 0.241 45.393 45.100 0.087 0.000 0.743 266 G HN 1.735 nan 8.290 nan 0.000 0.476 267 N N -0.793 117.991 118.700 0.139 0.000 2.776 267 N HA -0.159 4.581 4.740 0.000 0.000 0.249 267 N C 0.232 176.050 175.510 0.514 0.000 1.111 267 N CA 1.078 54.236 53.050 0.180 0.000 0.711 267 N CB -1.389 37.003 38.487 -0.157 0.000 1.065 267 N HN 1.136 nan 8.380 nan 0.000 0.556 268 V N 0.194 120.373 119.914 0.440 0.000 2.834 268 V HA 0.494 4.614 4.120 0.000 0.000 0.301 268 V C 0.678 176.978 176.094 0.342 0.000 1.066 268 V CA -0.619 61.918 62.300 0.395 0.000 1.052 268 V CB 1.612 33.575 31.823 0.233 0.000 1.021 268 V HN 0.226 nan 8.190 nan 0.000 0.480 269 L N 3.378 124.702 121.223 0.168 0.000 2.349 269 L HA 0.814 5.154 4.340 0.000 0.000 0.278 269 L C 0.067 176.908 176.870 -0.049 0.000 0.996 269 L CA -0.344 54.378 54.840 -0.196 0.000 0.825 269 L CB 1.181 42.967 42.059 -0.455 0.000 1.243 269 L HN 0.803 nan 8.230 nan 0.000 0.412 270 A N 5.445 128.196 122.820 -0.114 0.000 2.260 270 A HA 0.688 5.008 4.320 0.000 0.000 0.308 270 A C -1.152 176.392 177.584 -0.067 0.000 1.254 270 A CA -0.359 51.656 52.037 -0.036 0.000 0.874 270 A CB 0.465 19.457 19.000 -0.013 0.000 1.153 270 A HN 0.654 nan 8.150 nan 0.000 0.527 271 L N 2.482 123.706 121.223 0.002 0.000 2.325 271 L HA 0.500 4.840 4.340 0.000 0.000 0.281 271 L C -0.175 176.679 176.870 -0.026 0.000 1.004 271 L CA 0.409 55.220 54.840 -0.048 0.000 0.823 271 L CB 2.114 44.152 42.059 -0.035 0.000 1.236 271 L HN 0.613 nan 8.230 nan 0.000 0.415 272 S N 2.360 118.043 115.700 -0.030 0.000 2.437 272 S HA 0.856 5.326 4.470 0.000 0.000 0.305 272 S C 0.086 174.722 174.600 0.060 0.000 1.109 272 S CA -0.600 57.621 58.200 0.035 0.000 1.099 272 S CB 1.531 64.775 63.200 0.073 0.000 1.004 272 S HN 0.770 nan 8.310 nan 0.000 0.475 273 G N 0.737 109.592 108.800 0.092 0.000 2.568 273 G HA2 0.555 4.515 3.960 0.000 0.000 0.313 273 G HA3 0.555 4.515 3.960 0.000 0.000 0.313 273 G C 0.741 175.803 174.900 0.271 0.000 1.227 273 G CA -0.680 44.498 45.100 0.130 0.000 0.979 273 G HN 0.751 nan 8.290 nan 0.000 0.486 274 G N -0.384 108.613 108.800 0.328 0.000 2.679 274 G HA2 -0.045 3.915 3.960 0.000 0.000 0.212 274 G HA3 -0.045 3.915 3.960 0.000 0.000 0.212 274 G C 0.955 175.974 174.900 0.198 0.000 1.137 274 G CA 1.187 46.514 45.100 0.378 0.000 0.787 274 G HN 0.652 nan 8.290 nan 0.000 0.534 275 D N -0.361 120.132 120.400 0.155 0.000 2.336 275 D HA -0.027 4.613 4.640 0.000 0.000 0.229 275 D C 0.872 177.228 176.300 0.094 0.000 1.061 275 D CA -0.350 53.719 54.000 0.115 0.000 0.875 275 D CB -0.871 39.999 40.800 0.118 0.000 0.904 275 D HN 0.282 nan 8.370 nan 0.000 0.525 276 N N -0.974 117.784 118.700 0.097 0.000 2.725 276 N HA -0.246 4.494 4.740 0.000 0.000 0.249 276 N C -0.892 174.654 175.510 0.061 0.000 1.103 276 N CA 0.719 53.809 53.050 0.067 0.000 0.707 276 N CB -0.615 37.898 38.487 0.045 0.000 1.043 276 N HN 0.120 nan 8.380 nan 0.000 0.553 277 K N -0.119 120.328 120.400 0.078 0.000 2.270 277 K HA 0.628 4.948 4.320 0.000 0.000 0.255 277 K C -1.099 175.542 176.600 0.070 0.000 0.936 277 K CA -0.728 55.602 56.287 0.073 0.000 0.809 277 K CB 1.689 34.246 32.500 0.096 0.000 1.131 277 K HN -0.012 nan 8.250 nan 0.000 0.427 278 V N 3.424 123.367 119.914 0.049 0.000 2.435 278 V HA 0.527 4.647 4.120 0.000 0.000 0.290 278 V C -0.589 175.522 176.094 0.028 0.000 1.030 278 V CA -0.711 61.613 62.300 0.039 0.000 0.881 278 V CB 1.548 33.384 31.823 0.022 0.000 0.983 278 V HN 0.965 nan 8.190 nan 0.000 0.445 279 T N 3.326 117.910 114.554 0.050 0.000 2.841 279 T HA 0.764 5.114 4.350 0.000 0.000 0.285 279 T C -0.859 173.779 174.700 -0.104 0.000 0.991 279 T CA -0.625 61.460 62.100 -0.025 0.000 0.966 279 T CB 1.120 70.110 68.868 0.204 0.000 0.962 279 T HN 0.302 nan 8.240 nan 0.000 0.438 280 L N 2.936 123.983 121.223 -0.292 0.000 2.309 280 L HA 0.718 5.058 4.340 0.000 0.000 0.282 280 L C -0.963 175.693 176.870 -0.356 0.000 1.036 280 L CA -0.809 53.927 54.840 -0.174 0.000 0.806 280 L CB 1.048 43.060 42.059 -0.077 0.000 1.220 280 L HN 0.667 nan 8.230 nan 0.000 0.429 281 W N 2.706 124.078 121.300 0.121 0.000 2.883 281 W HA 0.593 5.253 4.660 0.000 0.000 0.335 281 W C -0.458 176.315 176.519 0.423 0.000 1.083 281 W CA -0.719 56.776 57.345 0.251 0.000 1.233 281 W CB 1.726 31.321 29.460 0.225 0.000 1.412 281 W HN 0.330 nan 8.180 nan 0.000 0.490 282 K N 0.490 121.265 120.400 0.626 0.000 2.350 282 K HA 0.658 4.978 4.320 0.000 0.000 0.241 282 K C -0.972 175.684 176.600 0.094 0.000 0.994 282 K CA -1.036 55.500 56.287 0.415 0.000 0.839 282 K CB 2.597 35.211 32.500 0.189 0.000 1.244 282 K HN 0.445 nan 8.250 nan 0.000 0.443 283 E N 1.797 121.750 120.200 -0.412 0.000 2.146 283 E HA 0.083 4.433 4.350 0.000 0.000 0.282 283 E C -0.848 175.538 176.600 -0.358 0.000 0.989 283 E CA -0.777 55.108 56.400 -0.859 0.000 0.799 283 E CB 0.818 29.856 29.700 -1.102 0.000 1.088 283 E HN 0.683 nan 8.360 nan 0.000 0.397 284 N N 3.389 121.926 118.700 -0.272 0.000 2.405 284 N HA 0.045 4.785 4.740 0.000 0.000 0.269 284 N C 0.888 176.331 175.510 -0.112 0.000 1.249 284 N CA -0.419 52.555 53.050 -0.126 0.000 0.974 284 N CB 0.420 38.873 38.487 -0.057 0.000 1.204 284 N HN 0.509 nan 8.380 nan 0.000 0.565 285 L N -0.749 120.437 121.223 -0.061 0.000 2.127 285 L HA -0.133 4.207 4.340 0.000 0.000 0.211 285 L C 1.708 178.554 176.870 -0.040 0.000 1.089 285 L CA 1.337 56.152 54.840 -0.042 0.000 0.757 285 L CB -0.332 41.712 42.059 -0.024 0.000 0.899 285 L HN 0.572 nan 8.230 nan 0.000 0.434 286 E N -0.383 119.793 120.200 -0.040 0.000 2.347 286 E HA -0.045 4.305 4.350 0.000 0.000 0.196 286 E C 1.636 178.216 176.600 -0.034 0.000 1.008 286 E CA 0.902 57.285 56.400 -0.027 0.000 0.852 286 E CB -0.131 29.560 29.700 -0.014 0.000 0.783 286 E HN 0.490 nan 8.360 nan 0.000 0.505 287 G N 0.991 109.748 108.800 -0.071 0.000 2.144 287 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 287 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 287 G C 0.195 175.038 174.900 -0.094 0.000 0.988 287 G CA 0.285 45.339 45.100 -0.077 0.000 0.659 287 G HN 0.228 nan 8.290 nan 0.000 0.522 288 K N -1.165 119.170 120.400 -0.108 0.000 2.210 288 K HA 0.753 5.073 4.320 0.000 0.000 0.236 288 K C -0.580 175.934 176.600 -0.143 0.000 1.016 288 K CA -0.649 55.628 56.287 -0.017 0.000 0.913 288 K CB 0.794 33.326 32.500 0.053 0.000 1.141 288 K HN 0.191 nan 8.250 nan 0.000 0.462 289 W N 1.388 122.755 121.300 0.112 0.000 2.587 289 W HA 0.345 5.005 4.660 0.000 0.000 0.324 289 W C -0.358 176.354 176.519 0.321 0.000 1.040 289 W CA -0.391 57.073 57.345 0.200 0.000 1.222 289 W CB 1.224 30.767 29.460 0.138 0.000 1.381 289 W HN 0.500 nan 8.180 nan 0.000 0.483 290 E N 2.420 122.954 120.200 0.558 0.000 2.369 290 E HA 0.611 4.961 4.350 0.000 0.000 0.270 290 E C -2.780 174.030 176.600 0.350 0.000 0.909 290 E CA -2.639 54.024 56.400 0.438 0.000 0.775 290 E CB 2.113 31.934 29.700 0.202 0.000 1.270 290 E HN -0.056 nan 8.360 nan 0.000 0.445 291 P HA 0.075 nan 4.420 nan 0.000 0.267 291 P C -1.046 176.192 177.300 -0.103 0.000 1.201 291 P CA 0.350 63.266 63.100 -0.307 0.000 0.775 291 P CB 0.712 32.209 31.700 -0.338 0.000 0.854 292 A N 0.000 122.740 122.820 -0.133 0.000 2.254 292 A HA 0.000 4.320 4.320 0.000 0.000 0.244 292 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 292 A CB 0.000 19.029 19.000 0.049 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486