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 2b4t_1_P DATA FIRST_RESID 4 DATA SEQUENCE TKLGINGFGR IGRLVFRAAF GRKDIEVVAI NDPFMDLNHL CYLLKYDSVH DATA SEQUENCE GQFPCEVTHA DGFLLIGEKK VSVFAEKDPS QIPWGKCQVD VVCESTGVFL DATA SEQUENCE TKELASSHLK GGAKKVIMSA PPKDDTPIYV MGINHHQYDT KQLIVSNASC DATA SEQUENCE TTNCLAPLAK VINDRFGIVE GLMTTVHAST ANQLVVDGPS KGGKDWRAGR DATA SEQUENCE CALSNIIPAS TGAAKAVGKV LPELNGKLTG VAFRVPIGTV SVVDLVCRLQ DATA SEQUENCE KPAKYEEVAL EIKKAAEGPL KGILGYTEDE VVSQDFVHDN RSSIFDMKAG DATA SEQUENCE LALNDNFFKL VSWYDNEWGY SNRVLDLAVH ITT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.682 174.700 -0.029 0.000 1.109 4 T CA 0.000 62.078 62.100 -0.036 0.000 1.349 4 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 5 K N 2.346 122.734 120.400 -0.019 0.000 2.248 5 K HA 0.622 3.632 4.320 -2.184 0.000 0.281 5 K C -0.589 176.000 176.600 -0.018 0.000 1.054 5 K CA -0.844 55.442 56.287 -0.001 0.000 0.903 5 K CB 1.623 34.138 32.500 0.025 0.000 1.077 5 K HN 0.310 nan 8.250 nan 0.000 0.474 6 L N 1.807 123.025 121.223 -0.008 0.000 2.317 6 L HA 0.528 3.557 4.340 -2.184 0.000 0.281 6 L C -0.175 176.698 176.870 0.005 0.000 1.024 6 L CA 0.045 54.865 54.840 -0.033 0.000 0.810 6 L CB 1.705 43.750 42.059 -0.023 0.000 1.240 6 L HN 0.705 nan 8.230 nan 0.000 0.427 7 G N 5.061 113.787 108.800 -0.123 0.000 2.420 7 G HA2 0.653 3.303 3.960 -2.184 0.000 0.331 7 G HA3 0.653 3.303 3.960 -2.184 0.000 0.331 7 G C -1.151 173.673 174.900 -0.126 0.000 1.168 7 G CA -0.490 44.530 45.100 -0.133 0.000 0.936 7 G HN 0.574 nan 8.290 nan 0.000 0.479 8 I N 1.534 122.210 120.570 0.177 0.000 2.410 8 I HA 0.184 3.044 4.170 -2.184 0.000 0.286 8 I C -0.785 175.564 176.117 0.387 0.000 1.009 8 I CA -0.824 60.619 61.300 0.238 0.000 1.111 8 I CB 2.101 40.318 38.000 0.361 0.000 1.262 8 I HN 0.317 nan 8.210 nan 0.000 0.443 9 N N 5.117 124.003 118.700 0.311 0.000 2.527 9 N HA 0.575 4.004 4.740 -2.184 0.000 0.236 9 N C -0.205 175.529 175.510 0.374 0.000 0.999 9 N CA 0.123 53.431 53.050 0.429 0.000 0.935 9 N CB 1.065 39.847 38.487 0.493 0.000 1.132 9 N HN 0.839 nan 8.380 nan 0.000 0.511 10 G N 2.967 111.990 108.800 0.371 0.000 2.826 10 G HA2 -0.180 2.469 3.960 -2.184 0.000 0.623 10 G HA3 -0.180 2.469 3.960 -2.184 0.000 0.623 10 G C -0.765 174.353 174.900 0.363 0.000 1.127 10 G CA -0.840 44.462 45.100 0.336 0.000 1.165 10 G HN 0.455 nan 8.290 nan 0.000 0.504 11 F N 3.457 123.491 119.950 0.141 0.000 2.752 11 F HA 0.520 3.738 4.527 -2.183 0.000 0.332 11 F C 1.185 177.032 175.800 0.078 0.000 1.188 11 F CA -0.074 57.982 58.000 0.094 0.000 1.296 11 F CB -0.084 38.939 39.000 0.039 0.000 1.526 11 F HN 0.582 nan 8.300 nan 0.000 0.576 12 G N 1.139 109.979 108.800 0.066 0.000 2.773 12 G HA2 0.149 2.799 3.960 -2.184 0.000 0.186 12 G HA3 0.149 2.799 3.960 -2.184 0.000 0.186 12 G C 1.112 175.989 174.900 -0.039 0.000 1.411 12 G CA -0.364 44.744 45.100 0.013 0.000 1.054 12 G HN 0.124 nan 8.290 nan 0.000 0.579 13 R N -0.673 119.841 120.500 0.023 0.000 2.081 13 R HA -0.017 3.013 4.340 -2.184 0.000 0.235 13 R C 2.386 178.730 176.300 0.073 0.000 1.131 13 R CA 0.777 56.907 56.100 0.051 0.000 0.960 13 R CB -0.822 29.534 30.300 0.093 0.000 0.856 13 R HN 0.380 nan 8.270 nan 0.000 0.436 14 I N -0.123 120.507 120.570 0.100 0.000 2.277 14 I HA -0.049 2.810 4.170 -2.184 0.000 0.243 14 I C 2.437 178.633 176.117 0.131 0.000 1.094 14 I CA 1.302 62.689 61.300 0.145 0.000 1.393 14 I CB -1.841 36.273 38.000 0.189 0.000 1.078 14 I HN 0.176 nan 8.210 nan 0.000 0.417 15 G N 1.280 110.153 108.800 0.121 0.000 2.476 15 G HA2 -0.262 2.388 3.960 -2.184 0.000 0.218 15 G HA3 -0.262 2.388 3.960 -2.184 0.000 0.218 15 G C 1.893 176.828 174.900 0.058 0.000 1.164 15 G CA 0.534 45.742 45.100 0.180 0.000 0.768 15 G HN 0.323 nan 8.290 nan 0.000 0.560 16 R N -0.340 119.975 120.500 -0.307 0.000 2.090 16 R HA 0.147 3.177 4.340 -2.184 0.000 0.228 16 R C 2.629 178.972 176.300 0.072 0.000 1.110 16 R CA 0.701 56.498 56.100 -0.505 0.000 0.973 16 R CB -0.372 29.533 30.300 -0.659 0.000 0.869 16 R HN 0.346 nan 8.270 nan 0.000 0.440 17 L N 0.112 121.416 121.223 0.135 0.000 2.179 17 L HA -0.076 2.953 4.340 -2.184 0.000 0.208 17 L C 2.326 179.343 176.870 0.245 0.000 1.096 17 L CA 0.450 55.465 54.840 0.291 0.000 0.779 17 L CB -0.246 41.976 42.059 0.272 0.000 0.922 17 L HN -0.031 nan 8.230 nan 0.000 0.443 18 V N -0.162 119.852 119.914 0.167 0.000 2.287 18 V HA -0.333 2.477 4.120 -2.184 0.000 0.248 18 V C 2.288 178.515 176.094 0.222 0.000 1.053 18 V CA 2.047 64.415 62.300 0.114 0.000 1.027 18 V CB -0.551 31.340 31.823 0.113 0.000 0.646 18 V HN 0.341 nan 8.190 nan 0.000 0.447 19 F N 0.954 121.040 119.950 0.227 0.000 2.120 19 F HA -0.260 2.957 4.527 -2.184 0.000 0.300 19 F C 2.612 178.652 175.800 0.400 0.000 1.095 19 F CA 2.367 60.564 58.000 0.329 0.000 1.249 19 F CB -0.181 39.091 39.000 0.453 0.000 0.995 19 F HN -0.042 nan 8.300 nan 0.000 0.480 20 R N 0.119 121.005 120.500 0.643 0.000 2.066 20 R HA -0.096 2.934 4.340 -2.184 0.000 0.232 20 R C 2.411 178.961 176.300 0.417 0.000 1.131 20 R CA 1.383 57.849 56.100 0.610 0.000 0.955 20 R CB -0.721 29.945 30.300 0.609 0.000 0.851 20 R HN 0.325 nan 8.270 nan 0.000 0.432 21 A N 0.475 123.456 122.820 0.270 0.000 1.933 21 A HA -0.108 2.902 4.320 -2.184 0.000 0.218 21 A C 2.318 179.912 177.584 0.016 0.000 1.175 21 A CA 1.705 53.757 52.037 0.025 0.000 0.628 21 A CB -0.840 17.918 19.000 -0.404 0.000 0.814 21 A HN 0.533 nan 8.150 nan 0.000 0.444 22 A N -1.207 121.624 122.820 0.018 0.000 1.972 22 A HA -0.032 2.978 4.320 -2.184 0.000 0.219 22 A C 1.979 179.562 177.584 -0.003 0.000 1.169 22 A CA 1.536 53.554 52.037 -0.032 0.000 0.635 22 A CB -0.692 18.267 19.000 -0.069 0.000 0.810 22 A HN 0.717 nan 8.150 nan 0.000 0.446 23 F N 1.342 121.243 119.950 -0.081 0.000 2.126 23 F HA -0.050 3.167 4.527 -2.184 0.000 0.299 23 F C 2.146 177.933 175.800 -0.020 0.000 1.096 23 F CA 1.472 59.447 58.000 -0.043 0.000 1.255 23 F CB -0.688 38.345 39.000 0.055 0.000 0.997 23 F HN 0.172 nan 8.300 nan 0.000 0.479 24 G N 0.499 109.198 108.800 -0.167 0.000 2.650 24 G HA2 -0.050 2.599 3.960 -2.184 0.000 0.214 24 G HA3 -0.050 2.599 3.960 -2.184 0.000 0.214 24 G C 0.939 175.728 174.900 -0.185 0.000 1.136 24 G CA -0.225 44.732 45.100 -0.237 0.000 0.789 24 G HN 0.118 nan 8.290 nan 0.000 0.536 25 R N 0.149 120.564 120.500 -0.142 0.000 2.368 25 R HA 0.255 3.285 4.340 -2.184 0.000 0.302 25 R C 1.176 177.404 176.300 -0.120 0.000 1.002 25 R CA -0.301 55.730 56.100 -0.116 0.000 0.929 25 R CB 1.527 31.769 30.300 -0.097 0.000 1.073 25 R HN 0.338 nan 8.270 nan 0.000 0.464 26 K N 1.513 121.852 120.400 -0.103 0.000 2.243 26 K HA -0.069 2.940 4.320 -2.184 0.000 0.201 26 K C 0.842 177.403 176.600 -0.066 0.000 1.051 26 K CA 1.377 57.612 56.287 -0.087 0.000 0.970 26 K CB 0.227 32.681 32.500 -0.075 0.000 0.755 26 K HN 0.490 nan 8.250 nan 0.000 0.465 27 D N 0.698 121.060 120.400 -0.063 0.000 2.349 27 D HA -0.022 3.307 4.640 -2.184 0.000 0.215 27 D C 0.521 176.789 176.300 -0.054 0.000 1.016 27 D CA 0.104 54.072 54.000 -0.053 0.000 0.870 27 D CB 0.138 40.907 40.800 -0.051 0.000 0.917 27 D HN 0.409 nan 8.370 nan 0.000 0.524 28 I N -0.471 120.063 120.570 -0.061 0.000 2.686 28 I HA 0.353 3.213 4.170 -2.184 0.000 0.295 28 I C -1.791 174.293 176.117 -0.054 0.000 1.114 28 I CA -0.797 60.468 61.300 -0.058 0.000 1.038 28 I CB 2.802 40.760 38.000 -0.070 0.000 1.238 28 I HN -0.218 nan 8.210 nan 0.000 0.420 29 E N 5.567 125.743 120.200 -0.040 0.000 2.308 29 E HA 0.454 3.494 4.350 -2.184 0.000 0.275 29 E C -1.800 174.789 176.600 -0.018 0.000 0.890 29 E CA -0.721 55.660 56.400 -0.032 0.000 0.754 29 E CB 2.526 32.218 29.700 -0.013 0.000 1.207 29 E HN 0.409 nan 8.360 nan 0.000 0.426 30 V N 4.736 124.627 119.914 -0.038 0.000 2.461 30 V HA 0.100 2.910 4.120 -2.184 0.000 0.275 30 V C 1.091 177.248 176.094 0.104 0.000 1.047 30 V CA -0.098 62.224 62.300 0.038 0.000 0.955 30 V CB 1.037 32.878 31.823 0.029 0.000 0.988 30 V HN 0.681 nan 8.190 nan 0.000 0.471 31 V N 1.550 121.552 119.914 0.146 0.000 3.635 31 V HA 0.779 3.589 4.120 -2.184 0.000 0.266 31 V C 0.546 176.775 176.094 0.226 0.000 1.316 31 V CA 0.646 63.043 62.300 0.161 0.000 1.060 31 V CB 0.197 32.104 31.823 0.141 0.000 0.820 31 V HN 0.900 nan 8.190 nan 0.000 0.447 32 A N -0.041 122.958 122.820 0.297 0.000 2.606 32 A HA 0.890 3.900 4.320 -2.184 0.000 0.293 32 A C -1.341 176.456 177.584 0.355 0.000 1.082 32 A CA -0.576 51.670 52.037 0.349 0.000 0.685 32 A CB 1.877 21.223 19.000 0.577 0.000 1.284 32 A HN 0.288 nan 8.150 nan 0.000 0.408 33 I N 0.738 121.415 120.570 0.179 0.000 2.802 33 I HA 0.439 3.298 4.170 -2.184 0.000 0.298 33 I C -0.835 175.340 176.117 0.097 0.000 1.176 33 I CA -0.651 60.697 61.300 0.081 0.000 1.025 33 I CB 2.767 40.542 38.000 -0.375 0.000 1.243 33 I HN 0.715 nan 8.210 nan 0.000 0.424 34 N N 3.086 121.902 118.700 0.193 0.000 2.371 34 N HA 0.458 3.887 4.740 -2.184 0.000 0.291 34 N C -2.017 173.594 175.510 0.169 0.000 1.053 34 N CA -0.368 52.779 53.050 0.162 0.000 0.870 34 N CB 1.747 40.337 38.487 0.172 0.000 1.503 34 N HN 0.525 nan 8.380 nan 0.000 0.485 35 D N 3.464 123.924 120.400 0.100 0.000 2.591 35 D HA 0.243 3.573 4.640 -2.184 0.000 0.222 35 D C -2.443 173.878 176.300 0.035 0.000 1.360 35 D CA -1.187 52.892 54.000 0.132 0.000 0.967 35 D CB 2.470 43.382 40.800 0.187 0.000 1.456 35 D HN 0.368 nan 8.370 nan 0.000 0.588 36 P HA 0.179 nan 4.420 nan 0.000 0.257 36 P C 0.422 177.471 177.300 -0.419 0.000 1.281 36 P CA -0.016 62.929 63.100 -0.257 0.000 0.826 36 P CB -0.159 31.320 31.700 -0.369 0.000 1.237 37 F N -0.071 119.904 119.950 0.041 0.000 2.750 37 F HA 0.474 3.691 4.527 -2.184 0.000 0.297 37 F C 0.853 176.652 175.800 -0.002 0.000 1.138 37 F CA -0.094 57.923 58.000 0.028 0.000 1.346 37 F CB 0.315 39.333 39.000 0.030 0.000 0.965 37 F HN -0.153 nan 8.300 nan 0.000 0.514 38 M N 1.789 121.441 119.600 0.087 0.000 2.310 38 M HA 0.159 3.328 4.480 -2.184 0.000 0.242 38 M C -1.679 174.635 176.300 0.023 0.000 1.000 38 M CA -0.694 54.621 55.300 0.025 0.000 0.970 38 M CB 1.145 33.749 32.600 0.007 0.000 2.191 38 M HN 0.099 nan 8.290 nan 0.000 0.470 39 D N 3.108 123.549 120.400 0.068 0.000 2.354 39 D HA 0.100 3.429 4.640 -2.184 0.000 0.247 39 D C 0.673 176.947 176.300 -0.043 0.000 1.138 39 D CA -0.559 53.444 54.000 0.006 0.000 0.958 39 D CB 1.063 41.875 40.800 0.019 0.000 1.144 39 D HN 0.580 nan 8.370 nan 0.000 0.458 40 L N 2.004 123.135 121.223 -0.155 0.000 2.127 40 L HA -0.146 2.884 4.340 -2.184 0.000 0.211 40 L C 1.645 178.286 176.870 -0.381 0.000 1.089 40 L CA 1.795 56.461 54.840 -0.289 0.000 0.757 40 L CB -1.303 40.520 42.059 -0.394 0.000 0.899 40 L HN 0.496 nan 8.230 nan 0.000 0.434 41 N N -1.613 116.895 118.700 -0.320 0.000 2.084 41 N HA -0.230 3.200 4.740 -2.184 0.000 0.190 41 N C 1.930 177.488 175.510 0.079 0.000 1.030 41 N CA 1.582 54.547 53.050 -0.141 0.000 0.849 41 N CB -0.253 38.218 38.487 -0.027 0.000 1.012 41 N HN 0.561 nan 8.380 nan 0.000 0.423 42 H N -0.222 118.848 119.070 -0.000 0.000 2.357 42 H HA -0.024 3.222 4.556 -2.184 0.000 0.301 42 H C 2.245 177.666 175.328 0.154 0.000 1.082 42 H CA 0.870 56.974 56.048 0.095 0.000 1.342 42 H CB -0.003 29.802 29.762 0.073 0.000 1.389 42 H HN 0.143 nan 8.280 nan 0.000 0.511 43 L N 0.035 121.365 121.223 0.179 0.000 2.012 43 L HA -0.264 2.766 4.340 -2.184 0.000 0.210 43 L C 2.421 179.368 176.870 0.129 0.000 1.073 43 L CA 1.714 56.622 54.840 0.113 0.000 0.748 43 L CB -0.456 41.599 42.059 -0.007 0.000 0.891 43 L HN 0.465 nan 8.230 nan 0.000 0.431 44 C N -1.187 118.164 119.300 0.086 0.000 2.429 44 C HA -0.202 2.947 4.460 -2.184 0.000 0.277 44 C C 2.570 177.637 174.990 0.128 0.000 1.262 44 C CA 0.811 59.873 59.018 0.073 0.000 1.733 44 C CB -1.131 26.685 27.740 0.128 0.000 2.010 44 C HN 0.731 nan 8.230 nan 0.000 0.483 45 Y N 1.619 121.997 120.300 0.130 0.000 2.097 45 Y HA -0.202 3.038 4.550 -2.183 0.000 0.282 45 Y C 2.148 178.175 175.900 0.212 0.000 1.152 45 Y CA 1.652 59.874 58.100 0.204 0.000 1.136 45 Y CB -0.690 37.905 38.460 0.225 0.000 0.975 45 Y HN 0.238 nan 8.280 nan 0.000 0.498 46 L N -0.474 120.792 121.223 0.071 0.000 2.191 46 L HA -0.183 2.847 4.340 -2.184 0.000 0.212 46 L C 2.285 179.085 176.870 -0.116 0.000 1.103 46 L CA 0.932 55.728 54.840 -0.074 0.000 0.769 46 L CB -0.479 41.617 42.059 0.062 0.000 0.908 46 L HN 0.365 nan 8.230 nan 0.000 0.438 47 L N -0.250 120.915 121.223 -0.096 0.000 2.162 47 L HA -0.101 2.929 4.340 -2.184 0.000 0.205 47 L C 2.417 179.190 176.870 -0.161 0.000 1.086 47 L CA 1.544 56.285 54.840 -0.166 0.000 0.778 47 L CB -0.402 41.521 42.059 -0.228 0.000 0.928 47 L HN 0.056 nan 8.230 nan 0.000 0.446 48 K N -1.530 118.739 120.400 -0.218 0.000 2.097 48 K HA -0.123 2.887 4.320 -2.184 0.000 0.205 48 K C -0.408 175.922 176.600 -0.450 0.000 1.050 48 K CA 0.942 57.027 56.287 -0.337 0.000 0.938 48 K CB -0.017 32.186 32.500 -0.495 0.000 0.718 48 K HN 0.222 nan 8.250 nan 0.000 0.442 49 Y N 0.075 120.293 120.300 -0.136 0.000 2.409 49 Y HA 0.377 3.616 4.550 -2.184 0.000 0.339 49 Y C -0.620 175.209 175.900 -0.118 0.000 1.033 49 Y CA -1.371 56.645 58.100 -0.140 0.000 1.094 49 Y CB 1.784 40.093 38.460 -0.251 0.000 1.210 49 Y HN -0.067 nan 8.280 nan 0.000 0.456 50 D N 0.034 120.501 120.400 0.112 0.000 2.966 50 D HA 0.200 3.530 4.640 -2.184 0.000 0.222 50 D C -0.260 176.073 176.300 0.055 0.000 1.292 50 D CA -0.156 53.890 54.000 0.076 0.000 0.907 50 D CB 2.275 43.139 40.800 0.107 0.000 1.621 50 D HN 0.521 nan 8.370 nan 0.000 0.557 51 S N 1.293 117.015 115.700 0.037 0.000 2.428 51 S HA -0.035 3.125 4.470 -2.184 0.000 0.230 51 S C 1.737 176.314 174.600 -0.038 0.000 1.014 51 S CA 0.563 58.767 58.200 0.007 0.000 0.957 51 S CB 0.499 63.707 63.200 0.012 0.000 0.784 51 S HN 0.448 nan 8.310 nan 0.000 0.499 52 V N 0.144 120.020 119.914 -0.063 0.000 2.788 52 V HA 0.092 2.902 4.120 -2.184 0.000 0.241 52 V C 1.400 177.262 176.094 -0.385 0.000 1.083 52 V CA 0.724 62.885 62.300 -0.232 0.000 1.103 52 V CB -0.332 31.309 31.823 -0.304 0.000 0.800 52 V HN 0.485 nan 8.190 nan 0.000 0.476 53 H N 0.243 119.270 119.070 -0.072 0.000 2.586 53 H HA 0.445 3.689 4.556 -2.185 0.000 0.273 53 H C 1.219 176.401 175.328 -0.243 0.000 0.997 53 H CA 0.928 56.863 56.048 -0.189 0.000 1.177 53 H CB 0.628 30.311 29.762 -0.130 0.000 1.471 53 H HN 0.492 nan 8.280 nan 0.000 0.538 54 G N 1.320 110.083 108.800 -0.062 0.000 2.728 54 G HA2 -0.218 2.432 3.960 -2.184 0.000 0.294 54 G HA3 -0.218 2.432 3.960 -2.184 0.000 0.294 54 G C -0.484 174.411 174.900 -0.010 0.000 1.342 54 G CA -0.803 44.262 45.100 -0.059 0.000 0.866 54 G HN 0.311 nan 8.290 nan 0.000 0.534 55 Q N -1.073 118.723 119.800 -0.007 0.000 2.417 55 Q HA 0.467 3.497 4.340 -2.184 0.000 0.241 55 Q C 0.151 176.151 176.000 0.000 0.000 1.008 55 Q CA -0.350 55.448 55.803 -0.007 0.000 0.901 55 Q CB 1.021 29.744 28.738 -0.025 0.000 1.259 55 Q HN 0.497 nan 8.270 nan 0.000 0.489 56 F N 3.317 123.197 119.950 -0.118 0.000 2.538 56 F HA 0.072 3.289 4.527 -2.183 0.000 0.371 56 F C -1.290 174.469 175.800 -0.068 0.000 1.087 56 F CA -1.845 56.112 58.000 -0.073 0.000 1.250 56 F CB 0.765 39.712 39.000 -0.087 0.000 1.110 56 F HN 0.447 nan 8.300 nan 0.000 0.570 57 P HA -0.073 nan 4.420 nan 0.000 0.234 57 P C -0.363 176.905 177.300 -0.053 0.000 1.162 57 P CA 0.834 63.813 63.100 -0.201 0.000 0.759 57 P CB -0.652 30.957 31.700 -0.153 0.000 0.813 58 C N -3.804 115.510 119.300 0.023 0.000 3.314 58 C HA 0.560 3.710 4.460 -2.184 0.000 0.344 58 C C -0.021 175.031 174.990 0.103 0.000 1.461 58 C CA -1.657 57.399 59.018 0.064 0.000 1.249 58 C CB 0.870 28.624 27.740 0.024 0.000 1.632 58 C HN 0.117 nan 8.230 nan 0.000 0.452 59 E N 0.252 120.481 120.200 0.048 0.000 2.437 59 E HA 0.447 3.487 4.350 -2.184 0.000 0.263 59 E C -1.062 175.536 176.600 -0.004 0.000 1.030 59 E CA 0.062 56.473 56.400 0.019 0.000 0.934 59 E CB 0.576 30.286 29.700 0.016 0.000 0.943 59 E HN 0.577 nan 8.360 nan 0.000 0.444 60 V N 4.815 124.707 119.914 -0.036 0.000 2.488 60 V HA 0.323 3.133 4.120 -2.184 0.000 0.293 60 V C -0.155 175.927 176.094 -0.021 0.000 1.027 60 V CA -0.452 61.808 62.300 -0.068 0.000 0.862 60 V CB 1.382 33.105 31.823 -0.167 0.000 1.008 60 V HN 0.914 nan 8.190 nan 0.000 0.428 61 T N 0.853 115.404 114.554 -0.005 0.000 2.858 61 T HA 0.846 3.885 4.350 -2.184 0.000 0.285 61 T C -0.669 174.064 174.700 0.055 0.000 1.052 61 T CA -0.842 61.254 62.100 -0.008 0.000 1.009 61 T CB 2.084 70.912 68.868 -0.066 0.000 1.241 61 T HN 0.863 nan 8.240 nan 0.000 0.542 62 H N -1.508 117.564 119.070 0.003 0.000 2.731 62 H HA 0.867 4.113 4.556 -2.184 0.000 0.368 62 H C -0.973 174.371 175.328 0.027 0.000 1.168 62 H CA -1.441 54.612 56.048 0.009 0.000 1.181 62 H CB 1.743 31.496 29.762 -0.015 0.000 1.743 62 H HN 1.018 nan 8.280 nan 0.000 0.547 63 A N 1.656 124.566 122.820 0.150 0.000 2.518 63 A HA 0.421 3.431 4.320 -2.184 0.000 0.295 63 A C -0.814 176.864 177.584 0.157 0.000 1.052 63 A CA -0.260 51.841 52.037 0.107 0.000 0.824 63 A CB 0.315 19.366 19.000 0.085 0.000 1.325 63 A HN 1.050 nan 8.150 nan 0.000 0.394 64 D N 1.640 122.079 120.400 0.065 0.000 2.746 64 D HA -0.033 3.297 4.640 -2.184 0.000 0.236 64 D C 1.340 177.460 176.300 -0.300 0.000 1.129 64 D CA 2.924 56.904 54.000 -0.033 0.000 0.691 64 D CB -0.855 40.004 40.800 0.098 0.000 1.077 64 D HN 2.473 nan 8.370 nan 0.000 0.432 65 G N -1.745 106.928 108.800 -0.213 0.000 2.189 65 G HA2 -0.345 2.304 3.960 -2.184 0.000 0.267 65 G HA3 -0.345 2.304 3.960 -2.184 0.000 0.267 65 G C 0.365 175.015 174.900 -0.417 0.000 0.975 65 G CA 0.547 45.443 45.100 -0.339 0.000 0.644 65 G HN 0.463 nan 8.290 nan 0.000 0.537 66 F N -0.831 119.077 119.950 -0.069 0.000 2.380 66 F HA 0.786 4.002 4.527 -2.184 0.000 0.319 66 F C 0.524 176.298 175.800 -0.044 0.000 1.113 66 F CA -1.305 56.647 58.000 -0.079 0.000 1.056 66 F CB 1.027 40.003 39.000 -0.040 0.000 1.289 66 F HN 0.100 nan 8.300 nan 0.000 0.515 67 L N 1.829 123.158 121.223 0.176 0.000 2.329 67 L HA 0.582 3.612 4.340 -2.184 0.000 0.279 67 L C -1.487 175.442 176.870 0.097 0.000 1.014 67 L CA -0.304 54.585 54.840 0.082 0.000 0.814 67 L CB 1.173 43.209 42.059 -0.037 0.000 1.257 67 L HN 0.431 nan 8.230 nan 0.000 0.424 68 L N 6.381 127.646 121.223 0.071 0.000 2.305 68 L HA 0.492 3.522 4.340 -2.184 0.000 0.284 68 L C -0.811 176.085 176.870 0.042 0.000 1.013 68 L CA -0.462 54.411 54.840 0.054 0.000 0.819 68 L CB 1.571 43.654 42.059 0.040 0.000 1.227 68 L HN 0.530 nan 8.230 nan 0.000 0.417 69 I N 3.797 124.408 120.570 0.067 0.000 2.750 69 I HA 0.374 3.234 4.170 -2.184 0.000 0.279 69 I C 0.874 177.044 176.117 0.088 0.000 1.206 69 I CA -0.038 61.301 61.300 0.065 0.000 1.101 69 I CB 0.063 38.126 38.000 0.105 0.000 1.431 69 I HN 0.887 nan 8.210 nan 0.000 0.551 70 G N 5.338 114.179 108.800 0.068 0.000 2.536 70 G HA2 -0.232 2.418 3.960 -2.184 0.000 0.277 70 G HA3 -0.232 2.418 3.960 -2.184 0.000 0.277 70 G C 0.362 175.295 174.900 0.055 0.000 1.155 70 G CA -0.154 44.992 45.100 0.077 0.000 0.960 70 G HN 0.519 nan 8.290 nan 0.000 0.544 71 E N 1.693 121.928 120.200 0.059 0.000 2.336 71 E HA 0.278 3.318 4.350 -2.184 0.000 0.214 71 E C -0.123 176.488 176.600 0.019 0.000 1.144 71 E CA 0.133 56.551 56.400 0.029 0.000 1.294 71 E CB 0.565 30.281 29.700 0.028 0.000 1.263 71 E HN 0.236 nan 8.360 nan 0.000 0.439 72 K N 1.310 121.727 120.400 0.028 0.000 2.471 72 K HA 0.382 3.392 4.320 -2.184 0.000 0.252 72 K C -0.281 176.313 176.600 -0.010 0.000 0.938 72 K CA -0.454 55.842 56.287 0.016 0.000 0.796 72 K CB 2.422 34.962 32.500 0.066 0.000 1.161 72 K HN -0.043 nan 8.250 nan 0.000 0.425 73 K N 1.186 121.529 120.400 -0.095 0.000 2.110 73 K HA 0.577 3.587 4.320 -2.184 0.000 0.263 73 K C -0.447 176.117 176.600 -0.059 0.000 0.975 73 K CA -0.867 55.314 56.287 -0.177 0.000 0.895 73 K CB 1.614 33.757 32.500 -0.595 0.000 1.060 73 K HN 0.142 nan 8.250 nan 0.000 0.448 74 V N 1.859 121.813 119.914 0.067 0.000 2.569 74 V HA 0.139 2.948 4.120 -2.184 0.000 0.301 74 V C -0.436 175.775 176.094 0.195 0.000 1.044 74 V CA -0.919 61.466 62.300 0.142 0.000 0.874 74 V CB 1.835 33.768 31.823 0.183 0.000 1.002 74 V HN 0.782 nan 8.190 nan 0.000 0.424 75 S N 3.278 119.084 115.700 0.177 0.000 2.562 75 S HA 0.489 3.649 4.470 -2.184 0.000 0.281 75 S C -0.138 174.210 174.600 -0.420 0.000 1.333 75 S CA -0.292 57.857 58.200 -0.085 0.000 1.052 75 S CB 1.164 64.296 63.200 -0.114 0.000 0.884 75 S HN 0.522 nan 8.310 nan 0.000 0.506 76 V N 4.137 123.615 119.914 -0.726 0.000 2.531 76 V HA 0.576 3.385 4.120 -2.184 0.000 0.301 76 V C -0.995 174.577 176.094 -0.871 0.000 1.034 76 V CA -0.633 61.283 62.300 -0.639 0.000 0.865 76 V CB 1.091 32.681 31.823 -0.388 0.000 0.995 76 V HN 0.736 nan 8.190 nan 0.000 0.424 77 F N 1.705 121.554 119.950 -0.168 0.000 2.598 77 F HA 0.844 4.061 4.527 -2.184 0.000 0.327 77 F C 0.428 176.141 175.800 -0.144 0.000 1.057 77 F CA -0.985 56.908 58.000 -0.178 0.000 0.957 77 F CB 2.164 41.015 39.000 -0.249 0.000 1.278 77 F HN 0.475 nan 8.300 nan 0.000 0.484 78 A N 1.525 124.386 122.820 0.068 0.000 3.355 78 A HA 0.569 3.579 4.320 -2.184 0.000 0.290 78 A C -0.900 176.657 177.584 -0.045 0.000 0.973 78 A CA -0.273 51.754 52.037 -0.017 0.000 0.933 78 A CB -0.146 18.823 19.000 -0.052 0.000 1.138 78 A HN 0.616 nan 8.150 nan 0.000 0.490 79 E N 0.384 120.562 120.200 -0.036 0.000 2.171 79 E HA 0.421 3.460 4.350 -2.184 0.000 0.271 79 E C 0.884 177.463 176.600 -0.036 0.000 0.916 79 E CA -0.542 55.820 56.400 -0.063 0.000 0.774 79 E CB 1.209 30.846 29.700 -0.105 0.000 1.128 79 E HN 0.162 nan 8.360 nan 0.000 0.403 80 K N 1.904 122.279 120.400 -0.042 0.000 2.167 80 K HA -0.044 2.966 4.320 -2.184 0.000 0.203 80 K C -0.177 176.485 176.600 0.102 0.000 1.052 80 K CA 0.610 56.910 56.287 0.022 0.000 0.956 80 K CB 0.254 32.746 32.500 -0.013 0.000 0.735 80 K HN 0.522 nan 8.250 nan 0.000 0.451 81 D N 0.696 121.104 120.400 0.015 0.000 2.359 81 D HA 0.122 3.452 4.640 -2.184 0.000 0.230 81 D C -2.063 174.164 176.300 -0.122 0.000 1.118 81 D CA -2.437 51.546 54.000 -0.028 0.000 0.844 81 D CB 1.675 42.453 40.800 -0.035 0.000 1.059 81 D HN -0.149 nan 8.370 nan 0.000 0.493 82 P HA -0.096 nan 4.420 nan 0.000 0.219 82 P C 1.109 178.285 177.300 -0.206 0.000 1.146 82 P CA 0.767 63.684 63.100 -0.304 0.000 0.808 82 P CB 0.285 31.527 31.700 -0.764 0.000 0.779 83 S N -0.631 114.958 115.700 -0.185 0.000 2.442 83 S HA -0.153 3.006 4.470 -2.184 0.000 0.236 83 S C 1.642 176.164 174.600 -0.130 0.000 1.007 83 S CA 1.069 59.195 58.200 -0.122 0.000 0.965 83 S CB -0.619 62.523 63.200 -0.096 0.000 0.773 83 S HN 0.402 nan 8.310 nan 0.000 0.504 84 Q N -0.062 119.640 119.800 -0.163 0.000 2.319 84 Q HA 0.280 3.310 4.340 -2.184 0.000 0.202 84 Q C -0.317 175.484 176.000 -0.331 0.000 0.896 84 Q CA -0.023 55.663 55.803 -0.196 0.000 0.942 84 Q CB 0.216 28.863 28.738 -0.151 0.000 1.083 84 Q HN 0.504 nan 8.270 nan 0.000 0.510 85 I N 3.642 123.957 120.570 -0.425 0.000 2.452 85 I HA 0.075 2.934 4.170 -2.184 0.000 0.287 85 I C -1.888 173.699 176.117 -0.883 0.000 1.079 85 I CA -1.869 58.941 61.300 -0.817 0.000 1.387 85 I CB 0.796 38.181 38.000 -1.025 0.000 1.404 85 I HN -0.133 nan 8.210 nan 0.000 0.522 86 P HA 0.041 nan 4.420 nan 0.000 0.220 86 P C 0.318 177.391 177.300 -0.379 0.000 1.806 86 P CA -0.138 62.609 63.100 -0.588 0.000 0.976 86 P CB -0.263 31.125 31.700 -0.519 0.000 1.952 87 W N 1.546 122.771 121.300 -0.125 0.000 2.338 87 W HA -0.125 3.225 4.660 -2.183 0.000 0.304 87 W C 2.541 179.064 176.519 0.007 0.000 1.212 87 W CA 1.083 58.419 57.345 -0.016 0.000 1.264 87 W CB -1.383 28.080 29.460 0.006 0.000 1.142 87 W HN 0.192 nan 8.180 nan 0.000 0.512 88 G N 1.058 109.982 108.800 0.208 0.000 2.529 88 G HA2 -0.321 2.329 3.960 -2.184 0.000 0.219 88 G HA3 -0.321 2.329 3.960 -2.184 0.000 0.219 88 G C 1.483 176.446 174.900 0.105 0.000 1.177 88 G CA 1.326 46.503 45.100 0.128 0.000 0.773 88 G HN 0.199 nan 8.290 nan 0.000 0.573 89 K N -0.359 120.089 120.400 0.081 0.000 2.211 89 K HA -0.077 2.932 4.320 -2.184 0.000 0.204 89 K C 2.042 178.718 176.600 0.127 0.000 1.047 89 K CA 1.045 57.384 56.287 0.088 0.000 0.935 89 K CB -0.286 32.259 32.500 0.075 0.000 0.728 89 K HN 0.392 nan 8.250 nan 0.000 0.452 90 C N 0.830 120.233 119.300 0.172 0.000 2.673 90 C HA 0.123 3.273 4.460 -2.184 0.000 0.274 90 C C 0.135 175.214 174.990 0.148 0.000 1.276 90 C CA -0.540 58.591 59.018 0.187 0.000 1.701 90 C CB -1.135 26.768 27.740 0.273 0.000 1.836 90 C HN 0.500 nan 8.230 nan 0.000 0.596 91 Q N 0.026 119.900 119.800 0.123 0.000 2.423 91 Q HA -0.163 2.867 4.340 -2.184 0.000 0.332 91 Q C -0.227 175.823 176.000 0.084 0.000 1.355 91 Q CA 0.143 55.999 55.803 0.089 0.000 0.947 91 Q CB -1.432 27.346 28.738 0.066 0.000 1.189 91 Q HN 0.552 nan 8.270 nan 0.000 0.418 92 V N 1.224 121.207 119.914 0.115 0.000 2.479 92 V HA -0.035 2.774 4.120 -2.184 0.000 0.281 92 V C 1.276 177.360 176.094 -0.018 0.000 1.031 92 V CA 0.333 62.669 62.300 0.059 0.000 1.038 92 V CB 1.165 33.030 31.823 0.070 0.000 0.981 92 V HN 0.413 nan 8.190 nan 0.000 0.478 93 D N 3.318 123.694 120.400 -0.040 0.000 2.137 93 D HA 0.026 3.356 4.640 -2.184 0.000 0.202 93 D C 0.334 176.572 176.300 -0.103 0.000 0.970 93 D CA 1.197 55.162 54.000 -0.057 0.000 0.837 93 D CB 0.531 41.301 40.800 -0.049 0.000 0.981 93 D HN 0.388 nan 8.370 nan 0.000 0.475 94 V N 1.091 120.917 119.914 -0.147 0.000 2.760 94 V HA 0.265 3.075 4.120 -2.184 0.000 0.309 94 V C -0.277 175.631 176.094 -0.310 0.000 1.077 94 V CA -0.869 61.314 62.300 -0.195 0.000 0.910 94 V CB 2.997 34.726 31.823 -0.156 0.000 1.008 94 V HN -0.264 nan 8.190 nan 0.000 0.424 95 V N 3.164 122.822 119.914 -0.427 0.000 2.370 95 V HA 0.245 3.055 4.120 -2.184 0.000 0.279 95 V C 0.267 176.129 176.094 -0.387 0.000 1.029 95 V CA -0.447 61.468 62.300 -0.642 0.000 0.870 95 V CB 1.487 32.638 31.823 -1.120 0.000 0.984 95 V HN 1.078 nan 8.190 nan 0.000 0.451 96 C N 6.007 125.152 119.300 -0.258 0.000 2.383 96 C HA 0.397 3.547 4.460 -2.184 0.000 0.350 96 C C 0.577 175.543 174.990 -0.040 0.000 1.173 96 C CA -0.684 58.277 59.018 -0.095 0.000 1.645 96 C CB -0.804 26.933 27.740 -0.006 0.000 2.221 96 C HN 0.915 nan 8.230 nan 0.000 0.528 97 E N 3.654 123.847 120.200 -0.012 0.000 1.941 97 E HA 0.219 3.259 4.350 -2.184 0.000 0.275 97 E C 0.491 177.211 176.600 0.199 0.000 1.113 97 E CA 0.069 56.542 56.400 0.122 0.000 0.878 97 E CB 0.140 29.953 29.700 0.188 0.000 1.070 97 E HN 0.763 nan 8.360 nan 0.000 0.399 98 S N 1.506 117.341 115.700 0.225 0.000 2.668 98 S HA 0.071 3.231 4.470 -2.184 0.000 0.244 98 S C 0.955 175.683 174.600 0.213 0.000 1.140 98 S CA -0.009 58.316 58.200 0.208 0.000 1.134 98 S CB -0.047 63.273 63.200 0.200 0.000 0.954 98 S HN 0.436 nan 8.310 nan 0.000 0.490 99 T N -2.409 112.293 114.554 0.246 0.000 2.976 99 T HA 0.435 3.475 4.350 -2.184 0.000 0.257 99 T C 1.784 176.538 174.700 0.089 0.000 1.051 99 T CA 0.983 63.205 62.100 0.203 0.000 1.141 99 T CB -0.566 68.459 68.868 0.261 0.000 0.881 99 T HN 1.389 nan 8.240 nan 0.000 0.461 100 G N 0.610 109.453 108.800 0.072 0.000 2.157 100 G HA2 -0.247 2.403 3.960 -2.184 0.000 0.239 100 G HA3 -0.247 2.403 3.960 -2.184 0.000 0.239 100 G C 0.708 175.568 174.900 -0.066 0.000 0.982 100 G CA 0.408 45.515 45.100 0.012 0.000 0.650 100 G HN 1.609 nan 8.290 nan 0.000 0.527 101 V N -3.727 116.073 119.914 -0.190 0.000 3.276 101 V HA 0.715 3.525 4.120 -2.184 0.000 0.319 101 V C 0.170 175.939 176.094 -0.542 0.000 1.476 101 V CA -0.263 61.807 62.300 -0.384 0.000 1.097 101 V CB -0.356 31.161 31.823 -0.509 0.000 0.988 101 V HN 0.370 nan 8.190 nan 0.000 0.473 102 F N 1.501 121.507 119.950 0.095 0.000 2.523 102 F HA 0.626 3.842 4.527 -2.184 0.000 0.322 102 F C 0.327 176.182 175.800 0.091 0.000 1.361 102 F CA -0.857 57.197 58.000 0.090 0.000 1.151 102 F CB 1.238 40.306 39.000 0.114 0.000 1.391 102 F HN -0.011 nan 8.300 nan 0.000 0.566 103 L N 1.161 122.494 121.223 0.183 0.000 3.141 103 L HA 0.268 3.298 4.340 -2.184 0.000 0.267 103 L C 0.410 177.345 176.870 0.108 0.000 1.281 103 L CA -0.097 54.823 54.840 0.133 0.000 1.037 103 L CB -0.020 42.088 42.059 0.081 0.000 1.407 103 L HN 0.383 nan 8.230 nan 0.000 0.566 104 T N -4.858 109.769 114.554 0.123 0.000 2.916 104 T HA 0.258 3.298 4.350 -2.184 0.000 0.292 104 T C 0.892 175.651 174.700 0.098 0.000 1.064 104 T CA -0.760 61.397 62.100 0.094 0.000 1.011 104 T CB 2.367 71.282 68.868 0.078 0.000 1.152 104 T HN 0.199 nan 8.240 nan 0.000 0.510 105 K N 0.455 120.901 120.400 0.077 0.000 2.103 105 K HA -0.205 2.805 4.320 -2.184 0.000 0.207 105 K C 1.815 178.453 176.600 0.063 0.000 1.048 105 K CA 1.923 58.253 56.287 0.071 0.000 0.930 105 K CB -0.246 32.288 32.500 0.057 0.000 0.716 105 K HN 0.611 nan 8.250 nan 0.000 0.444 106 E N 1.014 121.249 120.200 0.058 0.000 2.047 106 E HA -0.092 2.948 4.350 -2.184 0.000 0.191 106 E C 2.007 178.634 176.600 0.045 0.000 0.987 106 E CA 1.392 57.820 56.400 0.046 0.000 0.799 106 E CB -0.160 29.567 29.700 0.045 0.000 0.752 106 E HN 0.400 nan 8.360 nan 0.000 0.449 107 L N -0.239 121.033 121.223 0.081 0.000 2.027 107 L HA -0.076 2.954 4.340 -2.184 0.000 0.206 107 L C 2.450 179.318 176.870 -0.003 0.000 1.074 107 L CA 1.113 56.012 54.840 0.098 0.000 0.745 107 L CB -0.515 41.709 42.059 0.275 0.000 0.898 107 L HN 0.194 nan 8.230 nan 0.000 0.433 108 A N -0.084 122.781 122.820 0.075 0.000 2.067 108 A HA -0.160 2.849 4.320 -2.184 0.000 0.219 108 A C 2.442 180.054 177.584 0.046 0.000 1.158 108 A CA 1.526 53.616 52.037 0.089 0.000 0.661 108 A CB -0.542 18.567 19.000 0.183 0.000 0.801 108 A HN 0.528 nan 8.150 nan 0.000 0.452 109 S N -0.390 115.321 115.700 0.019 0.000 2.481 109 S HA -0.085 3.074 4.470 -2.184 0.000 0.231 109 S C 1.772 176.360 174.600 -0.019 0.000 0.996 109 S CA 1.211 59.423 58.200 0.021 0.000 0.942 109 S CB -0.570 62.644 63.200 0.023 0.000 0.768 109 S HN 0.439 nan 8.310 nan 0.000 0.520 110 S N 1.710 117.343 115.700 -0.112 0.000 2.402 110 S HA -0.158 3.002 4.470 -2.184 0.000 0.233 110 S C 1.638 176.169 174.600 -0.116 0.000 1.030 110 S CA 1.394 59.492 58.200 -0.169 0.000 1.003 110 S CB -0.639 62.367 63.200 -0.324 0.000 0.813 110 S HN 0.685 nan 8.310 nan 0.000 0.477 111 H N 1.294 120.374 119.070 0.017 0.000 2.389 111 H HA 0.083 3.329 4.556 -2.184 0.000 0.299 111 H C 2.127 177.505 175.328 0.082 0.000 1.081 111 H CA 0.998 57.104 56.048 0.096 0.000 1.345 111 H CB -0.495 29.235 29.762 -0.053 0.000 1.393 111 H HN 0.359 nan 8.280 nan 0.000 0.520 112 L N 0.558 121.867 121.223 0.142 0.000 2.083 112 L HA -0.182 2.848 4.340 -2.184 0.000 0.209 112 L C 2.388 179.306 176.870 0.081 0.000 1.083 112 L CA 1.264 56.156 54.840 0.087 0.000 0.752 112 L CB -0.372 41.719 42.059 0.054 0.000 0.899 112 L HN 0.174 nan 8.230 nan 0.000 0.433 113 K N 0.250 120.687 120.400 0.061 0.000 2.209 113 K HA -0.075 2.935 4.320 -2.184 0.000 0.204 113 K C 1.941 178.571 176.600 0.051 0.000 1.048 113 K CA 1.147 57.456 56.287 0.036 0.000 0.940 113 K CB -0.348 32.154 32.500 0.003 0.000 0.729 113 K HN 0.381 nan 8.250 nan 0.000 0.451 114 G N -0.148 108.718 108.800 0.110 0.000 2.920 114 G HA2 0.114 2.764 3.960 -2.184 0.000 0.208 114 G HA3 0.114 2.764 3.960 -2.184 0.000 0.208 114 G C 0.822 175.825 174.900 0.171 0.000 1.159 114 G CA 0.439 45.611 45.100 0.119 0.000 0.784 114 G HN 0.408 nan 8.290 nan 0.000 0.535 115 G N -1.594 107.303 108.800 0.162 0.000 2.179 115 G HA2 0.148 2.797 3.960 -2.184 0.000 0.220 115 G HA3 0.148 2.797 3.960 -2.184 0.000 0.220 115 G C 0.482 175.467 174.900 0.141 0.000 0.990 115 G CA 0.089 45.269 45.100 0.133 0.000 0.646 115 G HN 1.254 nan 8.290 nan 0.000 0.517 116 A N 0.410 123.319 122.820 0.149 0.000 2.425 116 A HA 0.670 3.680 4.320 -2.184 0.000 0.249 116 A C 1.471 179.050 177.584 -0.007 0.000 1.084 116 A CA 0.724 52.763 52.037 0.003 0.000 0.781 116 A CB 0.507 19.375 19.000 -0.221 0.000 1.019 116 A HN 0.143 nan 8.150 nan 0.000 0.490 117 K N 1.115 121.499 120.400 -0.028 0.000 2.007 117 K HA -0.002 3.008 4.320 -2.184 0.000 0.206 117 K C 0.292 176.881 176.600 -0.019 0.000 1.047 117 K CA 1.411 57.689 56.287 -0.014 0.000 0.937 117 K CB -0.136 32.354 32.500 -0.016 0.000 0.718 117 K HN 0.745 nan 8.250 nan 0.000 0.438 118 K N -0.098 120.270 120.400 -0.053 0.000 2.495 118 K HA 0.495 3.505 4.320 -2.184 0.000 0.268 118 K C -1.133 175.410 176.600 -0.094 0.000 1.008 118 K CA -0.781 55.482 56.287 -0.040 0.000 0.882 118 K CB 2.743 35.231 32.500 -0.021 0.000 1.443 118 K HN -0.286 nan 8.250 nan 0.000 0.447 119 V N 1.726 121.607 119.914 -0.055 0.000 2.760 119 V HA 0.482 3.292 4.120 -2.184 0.000 0.309 119 V C -0.932 175.142 176.094 -0.033 0.000 1.077 119 V CA -0.813 61.437 62.300 -0.083 0.000 0.910 119 V CB 1.948 33.762 31.823 -0.015 0.000 1.008 119 V HN 0.607 nan 8.190 nan 0.000 0.424 120 I N 4.331 124.867 120.570 -0.057 0.000 2.382 120 I HA 0.417 3.276 4.170 -2.184 0.000 0.285 120 I C -0.084 176.055 176.117 0.037 0.000 1.007 120 I CA -0.345 60.950 61.300 -0.009 0.000 1.142 120 I CB 1.685 39.654 38.000 -0.052 0.000 1.289 120 I HN 0.501 nan 8.210 nan 0.000 0.453 121 M N 4.549 124.204 119.600 0.091 0.000 2.238 121 M HA 0.060 3.230 4.480 -2.184 0.000 0.350 121 M C 1.152 177.549 176.300 0.162 0.000 1.321 121 M CA 0.092 55.472 55.300 0.133 0.000 1.097 121 M CB 0.767 33.451 32.600 0.140 0.000 1.713 121 M HN 0.654 nan 8.290 nan 0.000 0.455 122 S N 1.618 117.435 115.700 0.195 0.000 2.763 122 S HA 0.523 3.682 4.470 -2.184 0.000 0.237 122 S C 0.113 174.868 174.600 0.258 0.000 0.966 122 S CA -0.089 58.302 58.200 0.318 0.000 1.017 122 S CB -0.391 62.992 63.200 0.305 0.000 0.780 122 S HN 0.769 nan 8.310 nan 0.000 0.476 123 A N 1.285 124.215 122.820 0.182 0.000 2.586 123 A HA 0.771 3.780 4.320 -2.184 0.000 0.290 123 A C -3.180 174.456 177.584 0.087 0.000 1.086 123 A CA -1.701 50.384 52.037 0.080 0.000 0.665 123 A CB 0.435 19.457 19.000 0.036 0.000 1.279 123 A HN 0.254 nan 8.150 nan 0.000 0.423 124 P HA 0.285 nan 4.420 nan 0.000 0.268 124 P C -2.645 174.681 177.300 0.043 0.000 1.205 124 P CA -0.497 62.629 63.100 0.042 0.000 0.771 124 P CB -0.194 31.515 31.700 0.015 0.000 0.858 125 P HA 0.264 nan 4.420 nan 0.000 0.279 125 P C 0.359 177.679 177.300 0.032 0.000 1.252 125 P CA -0.398 62.731 63.100 0.050 0.000 0.811 125 P CB 1.270 33.002 31.700 0.053 0.000 1.035 126 K N -0.010 120.411 120.400 0.035 0.000 2.418 126 K HA 0.013 3.023 4.320 -2.184 0.000 0.195 126 K C 0.827 177.439 176.600 0.021 0.000 1.035 126 K CA 0.750 57.051 56.287 0.023 0.000 1.003 126 K CB 0.052 32.566 32.500 0.024 0.000 0.793 126 K HN 0.621 nan 8.250 nan 0.000 0.494 127 D N -0.370 120.047 120.400 0.028 0.000 2.658 127 D HA -0.042 3.288 4.640 -2.184 0.000 0.243 127 D C 0.025 176.337 176.300 0.020 0.000 1.159 127 D CA -0.508 53.507 54.000 0.025 0.000 1.084 127 D CB -0.113 40.707 40.800 0.033 0.000 1.227 127 D HN -0.109 nan 8.370 nan 0.000 0.636 128 D N -0.906 119.505 120.400 0.019 0.000 2.538 128 D HA 0.069 3.399 4.640 -2.184 0.000 0.234 128 D C -0.267 176.043 176.300 0.017 0.000 1.191 128 D CA -0.317 53.690 54.000 0.012 0.000 0.828 128 D CB -1.014 39.791 40.800 0.009 0.000 0.981 128 D HN 0.116 nan 8.370 nan 0.000 0.490 129 T N 3.164 117.736 114.554 0.029 0.000 2.916 129 T HA 0.181 3.221 4.350 -2.184 0.000 0.303 129 T C -2.225 172.488 174.700 0.023 0.000 1.025 129 T CA -0.808 61.319 62.100 0.044 0.000 1.142 129 T CB 0.985 69.892 68.868 0.066 0.000 0.947 129 T HN 0.220 nan 8.240 nan 0.000 0.544 130 P HA 0.249 nan 4.420 nan 0.000 0.268 130 P C -0.646 176.579 177.300 -0.125 0.000 1.204 130 P CA -0.053 63.011 63.100 -0.061 0.000 0.768 130 P CB 0.461 32.183 31.700 0.036 0.000 0.842 131 I N 3.643 124.029 120.570 -0.307 0.000 2.441 131 I HA 0.363 3.223 4.170 -2.184 0.000 0.295 131 I C -0.297 175.518 176.117 -0.503 0.000 0.994 131 I CA -0.860 60.301 61.300 -0.231 0.000 1.144 131 I CB 1.145 39.079 38.000 -0.111 0.000 1.314 131 I HN 0.282 nan 8.210 nan 0.000 0.445 132 Y N 4.023 124.353 120.300 0.049 0.000 2.442 132 Y HA 0.556 3.795 4.550 -2.185 0.000 0.344 132 Y C -0.430 175.473 175.900 0.005 0.000 0.976 132 Y CA -0.922 57.201 58.100 0.038 0.000 1.040 132 Y CB 2.191 40.676 38.460 0.040 0.000 1.228 132 Y HN 0.108 nan 8.280 nan 0.000 0.451 133 V N 4.903 124.908 119.914 0.152 0.000 2.444 133 V HA 0.301 3.110 4.120 -2.184 0.000 0.294 133 V C -0.178 175.934 176.094 0.029 0.000 1.022 133 V CA -1.038 61.297 62.300 0.058 0.000 0.850 133 V CB 1.315 33.160 31.823 0.036 0.000 0.992 133 V HN 0.704 nan 8.190 nan 0.000 0.426 134 M N 3.219 122.761 119.600 -0.097 0.000 2.251 134 M HA 0.226 3.396 4.480 -2.184 0.000 0.343 134 M C 1.517 177.712 176.300 -0.175 0.000 1.245 134 M CA 1.368 56.495 55.300 -0.290 0.000 1.061 134 M CB -0.387 31.983 32.600 -0.383 0.000 1.723 134 M HN 1.066 nan 8.290 nan 0.000 0.449 135 G N 2.497 111.201 108.800 -0.161 0.000 2.267 135 G HA2 -0.269 2.381 3.960 -2.184 0.000 0.257 135 G HA3 -0.269 2.381 3.960 -2.184 0.000 0.257 135 G C 0.648 175.631 174.900 0.138 0.000 0.998 135 G CA 0.554 45.682 45.100 0.046 0.000 0.620 135 G HN 0.564 nan 8.290 nan 0.000 0.529 136 I N 1.036 121.694 120.570 0.146 0.000 3.132 136 I HA 0.254 3.114 4.170 -2.184 0.000 0.255 136 I C 1.642 177.840 176.117 0.135 0.000 1.118 136 I CA 1.575 62.940 61.300 0.107 0.000 1.463 136 I CB -0.078 37.958 38.000 0.060 0.000 1.356 136 I HN 0.398 nan 8.210 nan 0.000 0.463 137 N N -0.704 118.105 118.700 0.181 0.000 2.232 137 N HA -0.016 3.414 4.740 -2.184 0.000 0.240 137 N C 1.059 176.746 175.510 0.294 0.000 1.307 137 N CA 0.057 53.223 53.050 0.193 0.000 0.859 137 N CB -1.015 37.562 38.487 0.149 0.000 1.260 137 N HN 0.503 nan 8.380 nan 0.000 0.501 138 H N -1.001 118.121 119.070 0.086 0.000 2.457 138 H HA 0.068 3.314 4.556 -2.184 0.000 0.294 138 H C 0.949 176.188 175.328 -0.148 0.000 1.064 138 H CA 1.494 57.473 56.048 -0.116 0.000 1.330 138 H CB -0.424 29.077 29.762 -0.435 0.000 1.395 138 H HN 0.311 nan 8.280 nan 0.000 0.541 139 H N 0.187 118.939 119.070 -0.530 0.000 2.524 139 H HA -0.005 3.240 4.556 -2.185 0.000 0.282 139 H C 1.664 176.999 175.328 0.011 0.000 1.016 139 H CA 1.035 56.935 56.048 -0.248 0.000 1.270 139 H CB 0.225 29.808 29.762 -0.299 0.000 1.394 139 H HN 0.527 nan 8.280 nan 0.000 0.568 140 Q N -0.308 119.604 119.800 0.186 0.000 2.488 140 Q HA -0.068 2.962 4.340 -2.184 0.000 0.211 140 Q C -0.122 176.047 176.000 0.281 0.000 0.967 140 Q CA 0.147 56.082 55.803 0.220 0.000 0.926 140 Q CB 0.130 29.003 28.738 0.225 0.000 0.992 140 Q HN 0.504 nan 8.270 nan 0.000 0.506 141 Y N 2.546 122.897 120.300 0.086 0.000 2.480 141 Y HA -0.003 3.237 4.550 -2.184 0.000 0.338 141 Y C -0.125 175.753 175.900 -0.037 0.000 1.220 141 Y CA -0.361 57.661 58.100 -0.129 0.000 1.430 141 Y CB 0.524 38.620 38.460 -0.606 0.000 1.311 141 Y HN 0.089 nan 8.280 nan 0.000 0.575 142 D N 2.348 122.177 120.400 -0.952 0.000 2.527 142 D HA 0.093 3.423 4.640 -2.184 0.000 0.233 142 D C 0.241 175.861 176.300 -1.134 0.000 1.063 142 D CA -0.633 52.911 54.000 -0.760 0.000 0.880 142 D CB 1.528 42.131 40.800 -0.328 0.000 1.457 142 D HN 0.579 nan 8.370 nan 0.000 0.475 143 T N -0.074 114.185 114.554 -0.492 0.000 3.025 143 T HA -0.148 2.891 4.350 -2.184 0.000 0.270 143 T C 1.397 176.005 174.700 -0.154 0.000 1.126 143 T CA 1.565 63.545 62.100 -0.200 0.000 1.105 143 T CB -0.281 68.551 68.868 -0.059 0.000 0.884 143 T HN 0.463 nan 8.240 nan 0.000 0.522 144 K N 0.243 120.516 120.400 -0.210 0.000 2.155 144 K HA 0.054 3.064 4.320 -2.184 0.000 0.203 144 K C 0.691 177.250 176.600 -0.069 0.000 1.052 144 K CA 0.635 56.857 56.287 -0.109 0.000 0.948 144 K CB 0.116 32.557 32.500 -0.098 0.000 0.728 144 K HN 0.434 nan 8.250 nan 0.000 0.448 145 Q N 1.224 120.955 119.800 -0.115 0.000 2.307 145 Q HA 0.082 3.112 4.340 -2.184 0.000 0.261 145 Q C 0.505 176.596 176.000 0.151 0.000 1.051 145 Q CA -0.205 55.620 55.803 0.036 0.000 0.911 145 Q CB 1.027 29.821 28.738 0.094 0.000 1.227 145 Q HN 0.284 nan 8.270 nan 0.000 0.418 146 L N 2.392 123.680 121.223 0.107 0.000 2.307 146 L HA 0.174 3.204 4.340 -2.184 0.000 0.211 146 L C 0.444 177.374 176.870 0.100 0.000 1.099 146 L CA 0.572 55.469 54.840 0.096 0.000 0.816 146 L CB 0.277 42.370 42.059 0.057 0.000 0.952 146 L HN 0.571 nan 8.230 nan 0.000 0.455 147 I N 0.968 121.609 120.570 0.117 0.000 2.418 147 I HA 0.326 3.185 4.170 -2.184 0.000 0.287 147 I C -0.483 175.727 176.117 0.156 0.000 1.008 147 I CA -0.623 60.744 61.300 0.113 0.000 1.104 147 I CB 1.887 39.945 38.000 0.098 0.000 1.264 147 I HN -0.234 nan 8.210 nan 0.000 0.438 148 V N 1.898 121.906 119.914 0.157 0.000 3.167 148 V HA 0.750 3.559 4.120 -2.184 0.000 0.310 148 V C -0.615 175.576 176.094 0.161 0.000 1.207 148 V CA -0.643 61.788 62.300 0.218 0.000 1.059 148 V CB 1.980 34.001 31.823 0.330 0.000 1.079 148 V HN 0.637 nan 8.190 nan 0.000 0.446 149 S N 0.211 116.017 115.700 0.176 0.000 2.513 149 S HA 0.501 3.661 4.470 -2.184 0.000 0.299 149 S C 0.058 174.748 174.600 0.150 0.000 1.087 149 S CA -0.416 57.867 58.200 0.138 0.000 1.012 149 S CB 1.449 64.713 63.200 0.106 0.000 1.044 149 S HN 0.998 nan 8.310 nan 0.000 0.485 150 N N 2.674 121.455 118.700 0.135 0.000 2.276 150 N HA 0.442 3.872 4.740 -2.184 0.000 0.212 150 N C 0.448 176.084 175.510 0.210 0.000 1.127 150 N CA 0.756 53.865 53.050 0.099 0.000 0.834 150 N CB -0.134 38.304 38.487 -0.082 0.000 1.014 150 N HN 0.981 nan 8.380 nan 0.000 0.491 151 A N -0.778 122.159 122.820 0.195 0.000 6.226 151 A HA -0.168 2.842 4.320 -2.184 0.000 0.254 151 A C 0.318 178.033 177.584 0.217 0.000 2.160 151 A CA 0.588 52.724 52.037 0.165 0.000 0.705 151 A CB -2.055 17.012 19.000 0.112 0.000 1.036 151 A HN 0.774 nan 8.150 nan 0.000 0.366 152 S N -1.459 114.298 115.700 0.095 0.000 2.722 152 S HA 0.519 3.679 4.470 -2.184 0.000 0.292 152 S C 1.487 176.081 174.600 -0.011 0.000 1.135 152 S CA 0.162 58.326 58.200 -0.060 0.000 1.003 152 S CB 0.896 64.065 63.200 -0.051 0.000 1.067 152 S HN 2.368 nan 8.310 nan 0.000 0.546 153 C N -0.019 119.198 119.300 -0.138 0.000 2.413 153 C HA -0.048 3.102 4.460 -2.184 0.000 0.276 153 C C 2.540 177.472 174.990 -0.096 0.000 1.248 153 C CA 1.288 60.361 59.018 0.092 0.000 1.742 153 C CB -2.346 25.558 27.740 0.273 0.000 2.017 153 C HN 0.904 nan 8.230 nan 0.000 0.481 154 T N 1.262 115.771 114.554 -0.076 0.000 2.788 154 T HA -0.120 2.919 4.350 -2.184 0.000 0.268 154 T C 1.855 176.416 174.700 -0.231 0.000 1.044 154 T CA 2.304 64.238 62.100 -0.277 0.000 1.139 154 T CB -0.659 68.231 68.868 0.036 0.000 0.867 154 T HN 0.713 nan 8.240 nan 0.000 0.454 155 T N 2.380 116.877 114.554 -0.095 0.000 2.788 155 T HA -0.071 2.969 4.350 -2.184 0.000 0.268 155 T C 1.956 176.616 174.700 -0.065 0.000 1.044 155 T CA 0.808 62.873 62.100 -0.059 0.000 1.139 155 T CB -0.294 68.570 68.868 -0.007 0.000 0.867 155 T HN 0.405 nan 8.240 nan 0.000 0.454 156 N N 0.331 119.004 118.700 -0.045 0.000 2.309 156 N HA -0.073 3.357 4.740 -2.184 0.000 0.182 156 N C 2.105 177.550 175.510 -0.108 0.000 1.018 156 N CA 0.752 53.784 53.050 -0.030 0.000 0.876 156 N CB -0.225 38.300 38.487 0.062 0.000 0.972 156 N HN 0.388 nan 8.380 nan 0.000 0.434 157 C N 0.357 119.495 119.300 -0.269 0.000 2.486 157 C HA 0.094 3.244 4.460 -2.184 0.000 0.279 157 C C 2.587 177.464 174.990 -0.188 0.000 1.302 157 C CA 0.065 58.891 59.018 -0.320 0.000 1.720 157 C CB -1.024 26.224 27.740 -0.820 0.000 2.030 157 C HN 0.308 nan 8.230 nan 0.000 0.490 158 L N 1.899 123.014 121.223 -0.181 0.000 2.109 158 L HA 0.213 3.243 4.340 -2.184 0.000 0.207 158 L C 2.600 179.434 176.870 -0.060 0.000 1.086 158 L CA 2.306 57.086 54.840 -0.100 0.000 0.760 158 L CB -1.009 40.998 42.059 -0.086 0.000 0.910 158 L HN 0.361 nan 8.230 nan 0.000 0.437 159 A N 0.183 122.970 122.820 -0.054 0.000 1.877 159 A HA -0.057 2.952 4.320 -2.184 0.000 0.216 159 A C 0.008 177.577 177.584 -0.024 0.000 1.186 159 A CA 1.690 53.709 52.037 -0.030 0.000 0.620 159 A CB -1.968 17.021 19.000 -0.018 0.000 0.822 159 A HN 0.421 nan 8.150 nan 0.000 0.443 160 P HA -0.133 nan 4.420 nan 0.000 0.216 160 P C 1.670 178.953 177.300 -0.030 0.000 1.153 160 P CA 0.809 63.898 63.100 -0.019 0.000 0.848 160 P CB -0.095 31.598 31.700 -0.011 0.000 0.787 161 L N -0.073 121.130 121.223 -0.033 0.000 2.012 161 L HA -0.129 2.901 4.340 -2.184 0.000 0.210 161 L C 2.255 179.091 176.870 -0.056 0.000 1.073 161 L CA 2.253 57.062 54.840 -0.052 0.000 0.748 161 L CB -1.603 40.439 42.059 -0.028 0.000 0.891 161 L HN -0.106 nan 8.230 nan 0.000 0.431 162 A N -0.739 122.058 122.820 -0.038 0.000 1.902 162 A HA -0.243 2.767 4.320 -2.184 0.000 0.217 162 A C 2.459 180.028 177.584 -0.025 0.000 1.181 162 A CA 1.874 53.894 52.037 -0.029 0.000 0.623 162 A CB -0.659 18.329 19.000 -0.020 0.000 0.818 162 A HN 0.502 nan 8.150 nan 0.000 0.443 163 K N -0.170 120.215 120.400 -0.025 0.000 2.032 163 K HA -0.129 2.881 4.320 -2.184 0.000 0.209 163 K C 1.858 178.437 176.600 -0.035 0.000 1.048 163 K CA 1.873 58.146 56.287 -0.023 0.000 0.927 163 K CB -0.290 32.201 32.500 -0.015 0.000 0.712 163 K HN 0.265 nan 8.250 nan 0.000 0.441 164 V N 1.753 121.639 119.914 -0.047 0.000 2.307 164 V HA -0.239 2.570 4.120 -2.184 0.000 0.245 164 V C 2.395 178.456 176.094 -0.054 0.000 1.045 164 V CA 1.197 63.457 62.300 -0.066 0.000 1.024 164 V CB -0.326 31.448 31.823 -0.082 0.000 0.651 164 V HN 0.311 nan 8.190 nan 0.000 0.449 165 I N 0.945 121.497 120.570 -0.029 0.000 2.226 165 I HA -0.215 2.645 4.170 -2.184 0.000 0.245 165 I C 2.318 178.477 176.117 0.069 0.000 1.100 165 I CA 1.939 63.271 61.300 0.054 0.000 1.374 165 I CB -1.636 36.348 38.000 -0.027 0.000 1.057 165 I HN 0.441 nan 8.210 nan 0.000 0.413 166 N N 0.989 119.696 118.700 0.011 0.000 2.216 166 N HA -0.168 3.262 4.740 -2.184 0.000 0.183 166 N C 1.358 176.855 175.510 -0.021 0.000 1.017 166 N CA 1.257 54.313 53.050 0.010 0.000 0.861 166 N CB 0.057 38.545 38.487 0.001 0.000 0.986 166 N HN 0.194 nan 8.380 nan 0.000 0.428 167 D N -0.552 119.815 120.400 -0.055 0.000 2.144 167 D HA -0.111 3.218 4.640 -2.184 0.000 0.200 167 D C 1.916 178.125 176.300 -0.151 0.000 0.978 167 D CA 0.792 54.740 54.000 -0.086 0.000 0.833 167 D CB -0.052 40.696 40.800 -0.086 0.000 0.961 167 D HN 0.285 nan 8.370 nan 0.000 0.470 168 R N -0.628 119.720 120.500 -0.252 0.000 2.087 168 R HA 0.077 3.107 4.340 -2.184 0.000 0.216 168 R C 1.524 177.493 176.300 -0.552 0.000 1.114 168 R CA 1.029 56.819 56.100 -0.516 0.000 1.002 168 R CB -0.317 29.461 30.300 -0.869 0.000 0.903 168 R HN 0.085 nan 8.270 nan 0.000 0.445 169 F N -0.759 119.148 119.950 -0.073 0.000 2.602 169 F HA 0.476 3.691 4.527 -2.187 0.000 0.284 169 F C 0.670 176.451 175.800 -0.033 0.000 1.111 169 F CA 0.421 58.385 58.000 -0.061 0.000 1.405 169 F CB 0.361 39.297 39.000 -0.108 0.000 1.121 169 F HN 0.211 nan 8.300 nan 0.000 0.603 170 G N 2.173 111.050 108.800 0.128 0.000 3.405 170 G HA2 -0.202 2.447 3.960 -2.184 0.000 0.676 170 G HA3 -0.202 2.447 3.960 -2.184 0.000 0.676 170 G C -0.608 174.345 174.900 0.088 0.000 1.039 170 G CA -0.841 44.307 45.100 0.079 0.000 0.855 170 G HN 0.196 nan 8.290 nan 0.000 0.443 171 I N 2.986 123.593 120.570 0.062 0.000 2.363 171 I HA 0.108 2.968 4.170 -2.184 0.000 0.292 171 I C 1.877 178.030 176.117 0.060 0.000 1.075 171 I CA -0.706 60.630 61.300 0.060 0.000 1.333 171 I CB 1.127 39.150 38.000 0.039 0.000 1.415 171 I HN 0.317 nan 8.210 nan 0.000 0.502 172 V N 5.555 125.515 119.914 0.078 0.000 2.283 172 V HA -0.105 2.705 4.120 -2.184 0.000 0.243 172 V C 0.776 176.909 176.094 0.066 0.000 1.039 172 V CA 1.431 63.774 62.300 0.071 0.000 1.016 172 V CB -0.636 31.237 31.823 0.082 0.000 0.650 172 V HN 0.935 nan 8.190 nan 0.000 0.449 173 E N -0.919 119.331 120.200 0.084 0.000 2.375 173 E HA 0.581 3.621 4.350 -2.184 0.000 0.280 173 E C -0.751 175.901 176.600 0.088 0.000 0.972 173 E CA -0.475 55.972 56.400 0.078 0.000 0.782 173 E CB 2.081 31.831 29.700 0.083 0.000 1.229 173 E HN 0.178 nan 8.360 nan 0.000 0.439 174 G N 1.765 110.603 108.800 0.063 0.000 2.719 174 G HA2 0.560 3.210 3.960 -2.184 0.000 0.298 174 G HA3 0.560 3.210 3.960 -2.184 0.000 0.298 174 G C -1.484 173.439 174.900 0.039 0.000 1.411 174 G CA -0.761 44.368 45.100 0.048 0.000 0.991 174 G HN 0.372 nan 8.290 nan 0.000 0.509 175 L N 2.256 123.499 121.223 0.034 0.000 2.365 175 L HA 0.669 3.699 4.340 -2.184 0.000 0.273 175 L C -0.073 176.808 176.870 0.018 0.000 1.000 175 L CA -0.825 54.034 54.840 0.031 0.000 0.819 175 L CB 2.374 44.462 42.059 0.050 0.000 1.284 175 L HN 0.432 nan 8.230 nan 0.000 0.418 176 M N 2.137 121.749 119.600 0.019 0.000 2.528 176 M HA 0.536 3.706 4.480 -2.184 0.000 0.321 176 M C -1.409 174.913 176.300 0.037 0.000 1.153 176 M CA -0.116 55.195 55.300 0.018 0.000 0.951 176 M CB 2.257 34.862 32.600 0.008 0.000 1.705 176 M HN 0.507 nan 8.290 nan 0.000 0.451 177 T N 2.191 116.777 114.554 0.055 0.000 2.881 177 T HA 0.383 3.423 4.350 -2.184 0.000 0.290 177 T C -0.908 173.854 174.700 0.103 0.000 1.000 177 T CA -0.339 61.824 62.100 0.105 0.000 0.978 177 T CB 1.614 70.586 68.868 0.174 0.000 0.997 177 T HN 0.710 nan 8.240 nan 0.000 0.443 178 T N 2.700 117.334 114.554 0.133 0.000 2.779 178 T HA 0.528 3.568 4.350 -2.184 0.000 0.280 178 T C -0.483 174.337 174.700 0.201 0.000 0.987 178 T CA -0.487 61.710 62.100 0.160 0.000 0.966 178 T CB 0.488 69.494 68.868 0.230 0.000 0.933 178 T HN 0.320 nan 8.240 nan 0.000 0.442 179 V N 7.394 127.389 119.914 0.135 0.000 2.353 179 V HA 0.311 3.121 4.120 -2.184 0.000 0.264 179 V C 0.306 176.458 176.094 0.097 0.000 1.049 179 V CA -0.677 61.711 62.300 0.146 0.000 0.896 179 V CB 0.269 32.130 31.823 0.064 0.000 1.025 179 V HN 0.800 nan 8.190 nan 0.000 0.475 180 H N 3.606 122.723 119.070 0.079 0.000 2.457 180 H HA 0.671 3.919 4.556 -2.179 0.000 0.335 180 H C 0.187 175.534 175.328 0.032 0.000 1.115 180 H CA -0.128 55.943 56.048 0.037 0.000 1.219 180 H CB 2.044 31.840 29.762 0.057 0.000 1.471 180 H HN 0.722 nan 8.280 nan 0.000 0.491 181 A N 3.410 126.267 122.820 0.062 0.000 2.366 181 A HA 0.204 3.213 4.320 -2.184 0.000 0.250 181 A C 0.384 178.121 177.584 0.255 0.000 1.099 181 A CA -0.228 51.886 52.037 0.129 0.000 0.794 181 A CB 0.073 19.087 19.000 0.023 0.000 1.056 181 A HN 0.744 nan 8.150 nan 0.000 0.499 182 S N -0.193 115.592 115.700 0.143 0.000 2.572 182 S HA 0.477 3.636 4.470 -2.184 0.000 0.279 182 S C 0.548 175.211 174.600 0.106 0.000 1.341 182 S CA 0.399 58.664 58.200 0.108 0.000 1.043 182 S CB 0.370 63.613 63.200 0.072 0.000 0.887 182 S HN 1.040 nan 8.310 nan 0.000 0.516 183 T N -1.484 113.107 114.554 0.062 0.000 2.865 183 T HA 0.696 3.736 4.350 -2.184 0.000 0.294 183 T C 0.788 175.502 174.700 0.023 0.000 1.119 183 T CA -0.443 61.682 62.100 0.042 0.000 1.007 183 T CB 1.424 70.290 68.868 -0.003 0.000 1.225 183 T HN 0.425 nan 8.240 nan 0.000 0.515 184 A N 1.210 124.041 122.820 0.018 0.000 2.066 184 A HA -0.021 2.989 4.320 -2.184 0.000 0.218 184 A C 2.059 179.639 177.584 -0.007 0.000 1.157 184 A CA 1.221 53.264 52.037 0.009 0.000 0.670 184 A CB -0.979 18.027 19.000 0.009 0.000 0.804 184 A HN 0.896 nan 8.150 nan 0.000 0.453 185 N N 0.349 119.041 118.700 -0.013 0.000 2.520 185 N HA -0.125 3.305 4.740 -2.184 0.000 0.185 185 N C 0.570 176.074 175.510 -0.009 0.000 1.068 185 N CA 0.506 53.545 53.050 -0.018 0.000 0.911 185 N CB -0.357 38.114 38.487 -0.027 0.000 0.961 185 N HN 0.654 nan 8.380 nan 0.000 0.446 186 Q N -0.026 119.773 119.800 -0.002 0.000 2.249 186 Q HA 0.554 3.583 4.340 -2.184 0.000 0.226 186 Q C -0.419 175.585 176.000 0.007 0.000 0.983 186 Q CA -0.567 55.240 55.803 0.007 0.000 0.930 186 Q CB 1.702 30.449 28.738 0.015 0.000 1.193 186 Q HN 0.144 nan 8.270 nan 0.000 0.508 187 L N 0.119 121.347 121.223 0.010 0.000 2.341 187 L HA 0.333 3.363 4.340 -2.184 0.000 0.267 187 L C 0.717 177.593 176.870 0.010 0.000 1.009 187 L CA -0.579 54.264 54.840 0.006 0.000 0.819 187 L CB 1.738 43.798 42.059 0.001 0.000 1.323 187 L HN 0.480 nan 8.230 nan 0.000 0.425 188 V N 1.356 121.275 119.914 0.008 0.000 2.649 188 V HA -0.034 2.776 4.120 -2.184 0.000 0.248 188 V C 0.426 176.524 176.094 0.007 0.000 1.054 188 V CA 0.777 63.083 62.300 0.010 0.000 1.073 188 V CB 0.685 32.514 31.823 0.010 0.000 0.699 188 V HN 0.591 nan 8.190 nan 0.000 0.463 189 V N -3.040 116.876 119.914 0.003 0.000 2.914 189 V HA 0.590 3.400 4.120 -2.184 0.000 0.314 189 V C -0.955 175.136 176.094 -0.005 0.000 1.084 189 V CA -1.283 61.016 62.300 -0.001 0.000 0.963 189 V CB 1.753 33.574 31.823 -0.004 0.000 1.025 189 V HN 0.112 nan 8.190 nan 0.000 0.432 190 D N 2.580 122.975 120.400 -0.007 0.000 2.570 190 D HA 0.454 3.784 4.640 -2.184 0.000 0.243 190 D C 0.429 176.713 176.300 -0.027 0.000 1.171 190 D CA 1.867 55.859 54.000 -0.015 0.000 0.879 190 D CB 0.659 41.448 40.800 -0.018 0.000 1.143 190 D HN 1.206 nan 8.370 nan 0.000 0.511 191 G N 1.948 110.729 108.800 -0.032 0.000 2.649 191 G HA2 0.560 3.210 3.960 -2.184 0.000 0.290 191 G HA3 0.560 3.210 3.960 -2.184 0.000 0.290 191 G C -3.028 171.838 174.900 -0.056 0.000 1.426 191 G CA -1.085 43.989 45.100 -0.043 0.000 0.794 191 G HN 0.195 nan 8.290 nan 0.000 0.483 192 P HA 0.254 nan 4.420 nan 0.000 0.276 192 P C 0.471 177.758 177.300 -0.022 0.000 1.243 192 P CA -0.067 62.990 63.100 -0.073 0.000 0.768 192 P CB 1.233 32.889 31.700 -0.074 0.000 0.856 193 S N 2.765 118.474 115.700 0.014 0.000 2.589 193 S HA 0.122 3.282 4.470 -2.184 0.000 0.265 193 S C 0.341 174.967 174.600 0.044 0.000 1.342 193 S CA -0.783 57.444 58.200 0.046 0.000 1.005 193 S CB 0.549 63.809 63.200 0.100 0.000 0.909 193 S HN 0.452 nan 8.310 nan 0.000 0.555 194 K N 0.501 120.917 120.400 0.027 0.000 2.430 194 K HA 0.281 3.290 4.320 -2.184 0.000 0.280 194 K C 1.269 177.888 176.600 0.032 0.000 1.063 194 K CA 0.904 57.200 56.287 0.014 0.000 1.071 194 K CB -0.816 31.680 32.500 -0.006 0.000 0.899 194 K HN 1.146 nan 8.250 nan 0.000 0.473 195 G N 3.193 112.012 108.800 0.031 0.000 2.179 195 G HA2 -0.288 2.362 3.960 -2.184 0.000 0.257 195 G HA3 -0.288 2.362 3.960 -2.184 0.000 0.257 195 G C 0.777 175.722 174.900 0.076 0.000 1.010 195 G CA 0.464 45.589 45.100 0.041 0.000 0.736 195 G HN 1.424 nan 8.290 nan 0.000 0.513 196 G N -0.958 107.910 108.800 0.114 0.000 2.189 196 G HA2 -0.236 2.414 3.960 -2.184 0.000 0.267 196 G HA3 -0.236 2.413 3.960 -2.184 0.000 0.267 196 G C 0.495 175.564 174.900 0.282 0.000 0.975 196 G CA 1.607 46.845 45.100 0.230 0.000 0.644 196 G HN 1.968 nan 8.290 nan 0.000 0.537 197 K N 0.160 120.645 120.400 0.141 0.000 2.174 197 K HA 0.543 3.552 4.320 -2.184 0.000 0.275 197 K C 0.208 176.857 176.600 0.081 0.000 1.015 197 K CA -0.066 56.256 56.287 0.058 0.000 0.933 197 K CB 1.199 33.705 32.500 0.010 0.000 1.025 197 K HN 0.116 nan 8.250 nan 0.000 0.463 198 D N 2.510 122.902 120.400 -0.013 0.000 3.133 198 D HA -0.142 3.188 4.640 -2.184 0.000 0.239 198 D C -0.375 176.029 176.300 0.173 0.000 1.136 198 D CA 0.301 54.308 54.000 0.011 0.000 0.898 198 D CB -0.579 40.221 40.800 -0.000 0.000 0.959 198 D HN 0.697 nan 8.370 nan 0.000 0.415 199 W N 2.100 123.390 121.300 -0.018 0.000 2.338 199 W HA -0.063 3.287 4.660 -2.184 0.000 0.304 199 W C 2.406 178.919 176.519 -0.011 0.000 1.212 199 W CA 1.107 58.444 57.345 -0.013 0.000 1.264 199 W CB -0.885 28.570 29.460 -0.009 0.000 1.142 199 W HN 0.414 nan 8.180 nan 0.000 0.512 200 R N 0.132 120.762 120.500 0.217 0.000 2.127 200 R HA -0.096 2.934 4.340 -2.184 0.000 0.238 200 R C 2.293 178.643 176.300 0.084 0.000 1.134 200 R CA 1.695 57.870 56.100 0.124 0.000 0.975 200 R CB -0.824 29.521 30.300 0.075 0.000 0.865 200 R HN 0.055 nan 8.270 nan 0.000 0.447 201 A N 0.295 123.158 122.820 0.072 0.000 2.168 201 A HA 0.016 3.026 4.320 -2.184 0.000 0.215 201 A C 2.032 179.641 177.584 0.043 0.000 1.152 201 A CA 1.218 53.281 52.037 0.043 0.000 0.716 201 A CB -0.386 18.628 19.000 0.023 0.000 0.794 201 A HN 0.442 nan 8.150 nan 0.000 0.465 202 G N -0.870 107.965 108.800 0.058 0.000 2.920 202 G HA2 0.091 2.740 3.960 -2.184 0.000 0.208 202 G HA3 0.091 2.740 3.960 -2.184 0.000 0.208 202 G C 0.755 175.667 174.900 0.021 0.000 1.159 202 G CA -0.393 44.725 45.100 0.032 0.000 0.784 202 G HN 0.261 nan 8.290 nan 0.000 0.535 203 R N -0.102 120.419 120.500 0.034 0.000 2.531 203 R HA 0.175 3.205 4.340 -2.184 0.000 0.273 203 R C 0.132 176.448 176.300 0.025 0.000 1.070 203 R CA -0.955 55.162 56.100 0.028 0.000 1.112 203 R CB 0.451 30.777 30.300 0.042 0.000 1.049 203 R HN 0.057 nan 8.270 nan 0.000 0.508 204 C N 2.339 121.651 119.300 0.019 0.000 2.409 204 C HA 0.012 3.162 4.460 -2.184 0.000 0.398 204 C C 1.926 176.932 174.990 0.026 0.000 1.507 204 C CA 0.257 59.286 59.018 0.018 0.000 1.460 204 C CB -1.315 26.434 27.740 0.015 0.000 2.472 204 C HN 0.810 nan 8.230 nan 0.000 0.614 205 A N 5.028 127.863 122.820 0.026 0.000 2.014 205 A HA 0.028 3.038 4.320 -2.184 0.000 0.218 205 A C 1.797 179.400 177.584 0.033 0.000 1.163 205 A CA 1.137 53.194 52.037 0.033 0.000 0.652 205 A CB -0.264 18.755 19.000 0.032 0.000 0.808 205 A HN 0.849 nan 8.150 nan 0.000 0.449 206 L N 0.148 121.386 121.223 0.025 0.000 2.217 206 L HA -0.027 3.003 4.340 -2.184 0.000 0.211 206 L C 2.016 178.900 176.870 0.022 0.000 1.107 206 L CA 1.966 56.819 54.840 0.022 0.000 0.783 206 L CB -0.119 41.950 42.059 0.016 0.000 0.919 206 L HN 0.485 nan 8.230 nan 0.000 0.442 207 S N -3.439 112.276 115.700 0.024 0.000 2.900 207 S HA 0.316 3.476 4.470 -2.184 0.000 0.253 207 S C 0.377 174.994 174.600 0.028 0.000 1.029 207 S CA -0.668 57.545 58.200 0.022 0.000 1.096 207 S CB -0.006 63.204 63.200 0.017 0.000 1.067 207 S HN 0.156 nan 8.310 nan 0.000 0.610 208 N N 1.442 120.164 118.700 0.037 0.000 2.319 208 N HA 0.544 3.974 4.740 -2.184 0.000 0.305 208 N C -1.270 174.278 175.510 0.063 0.000 1.103 208 N CA -0.462 52.616 53.050 0.048 0.000 0.815 208 N CB 1.781 40.298 38.487 0.051 0.000 1.288 208 N HN 0.231 nan 8.380 nan 0.000 0.493 209 I N 2.268 122.881 120.570 0.073 0.000 2.325 209 I HA 0.346 3.206 4.170 -2.184 0.000 0.291 209 I C 0.021 176.230 176.117 0.153 0.000 1.019 209 I CA -0.258 61.109 61.300 0.113 0.000 1.302 209 I CB 0.723 38.771 38.000 0.081 0.000 1.401 209 I HN 0.243 nan 8.210 nan 0.000 0.485 210 I N 8.558 129.232 120.570 0.174 0.000 2.420 210 I HA 0.324 3.184 4.170 -2.184 0.000 0.282 210 I C -2.377 173.805 176.117 0.109 0.000 1.019 210 I CA -2.070 59.307 61.300 0.128 0.000 1.130 210 I CB 1.549 39.597 38.000 0.080 0.000 1.262 210 I HN 0.233 nan 8.210 nan 0.000 0.454 211 P HA 0.212 nan 4.420 nan 0.000 0.269 211 P C -0.834 176.376 177.300 -0.151 0.000 1.209 211 P CA -0.080 62.920 63.100 -0.166 0.000 0.776 211 P CB 0.856 32.489 31.700 -0.111 0.000 0.876 212 A N 1.886 124.564 122.820 -0.237 0.000 2.547 212 A HA 0.584 3.594 4.320 -2.184 0.000 0.297 212 A C -0.421 177.061 177.584 -0.170 0.000 1.056 212 A CA -0.438 51.506 52.037 -0.154 0.000 0.688 212 A CB 1.000 19.929 19.000 -0.117 0.000 1.282 212 A HN 0.350 nan 8.150 nan 0.000 0.400 213 S N 0.302 115.927 115.700 -0.125 0.000 2.603 213 S HA 0.704 3.864 4.470 -2.184 0.000 0.268 213 S C 0.236 174.782 174.600 -0.090 0.000 1.317 213 S CA 0.113 58.249 58.200 -0.107 0.000 1.012 213 S CB 1.187 64.335 63.200 -0.088 0.000 0.926 213 S HN 1.142 nan 8.310 nan 0.000 0.539 214 T N -0.330 114.181 114.554 -0.072 0.000 2.956 214 T HA 0.544 3.583 4.350 -2.184 0.000 0.312 214 T C 0.742 175.418 174.700 -0.040 0.000 1.151 214 T CA -0.301 61.767 62.100 -0.053 0.000 1.024 214 T CB 1.158 70.005 68.868 -0.036 0.000 1.140 214 T HN 0.574 nan 8.240 nan 0.000 0.473 215 G N 1.397 110.178 108.800 -0.033 0.000 2.939 215 G HA2 0.355 3.005 3.960 -2.184 0.000 0.210 215 G HA3 0.355 3.005 3.960 -2.184 0.000 0.210 215 G C 1.605 176.493 174.900 -0.020 0.000 1.160 215 G CA 0.723 45.808 45.100 -0.025 0.000 0.770 215 G HN 1.038 nan 8.290 nan 0.000 0.543 216 A N 1.496 124.305 122.820 -0.018 0.000 1.903 216 A HA 0.045 3.055 4.320 -2.184 0.000 0.219 216 A C 2.758 180.330 177.584 -0.019 0.000 1.191 216 A CA 2.515 54.543 52.037 -0.016 0.000 0.638 216 A CB -0.768 18.226 19.000 -0.011 0.000 0.823 216 A HN 0.762 nan 8.150 nan 0.000 0.451 217 A N -0.794 122.016 122.820 -0.017 0.000 1.929 217 A HA -0.079 2.931 4.320 -2.184 0.000 0.216 217 A C 2.099 179.675 177.584 -0.013 0.000 1.176 217 A CA 1.836 53.863 52.037 -0.016 0.000 0.628 217 A CB -0.389 18.604 19.000 -0.011 0.000 0.816 217 A HN 0.577 nan 8.150 nan 0.000 0.444 218 K N -0.095 120.297 120.400 -0.013 0.000 2.209 218 K HA -0.027 2.982 4.320 -2.184 0.000 0.204 218 K C 1.912 178.503 176.600 -0.014 0.000 1.048 218 K CA 1.091 57.371 56.287 -0.012 0.000 0.940 218 K CB -0.264 32.228 32.500 -0.014 0.000 0.729 218 K HN 0.360 nan 8.250 nan 0.000 0.451 219 A N 0.450 123.261 122.820 -0.016 0.000 2.014 219 A HA -0.036 2.974 4.320 -2.184 0.000 0.218 219 A C 2.067 179.639 177.584 -0.020 0.000 1.163 219 A CA 0.979 53.005 52.037 -0.018 0.000 0.652 219 A CB -0.350 18.642 19.000 -0.014 0.000 0.808 219 A HN 0.149 nan 8.150 nan 0.000 0.449 220 V N 0.132 120.035 119.914 -0.018 0.000 2.370 220 V HA -0.276 2.534 4.120 -2.184 0.000 0.252 220 V C 2.722 178.806 176.094 -0.016 0.000 1.068 220 V CA 2.035 64.325 62.300 -0.017 0.000 1.061 220 V CB -1.353 30.460 31.823 -0.017 0.000 0.656 220 V HN 0.619 nan 8.190 nan 0.000 0.455 221 G N -0.727 108.064 108.800 -0.015 0.000 2.471 221 G HA2 -0.281 2.368 3.960 -2.184 0.000 0.219 221 G HA3 -0.281 2.368 3.960 -2.184 0.000 0.219 221 G C 1.583 176.470 174.900 -0.021 0.000 1.125 221 G CA 0.985 46.077 45.100 -0.014 0.000 0.775 221 G HN 0.507 nan 8.290 nan 0.000 0.548 222 K N 0.449 120.831 120.400 -0.030 0.000 2.044 222 K HA 0.000 3.010 4.320 -2.184 0.000 0.204 222 K C 2.535 179.100 176.600 -0.059 0.000 1.049 222 K CA 1.397 57.657 56.287 -0.046 0.000 0.945 222 K CB -0.225 32.242 32.500 -0.055 0.000 0.724 222 K HN 0.231 nan 8.250 nan 0.000 0.440 223 V N -1.372 118.511 119.914 -0.051 0.000 3.129 223 V HA 0.239 3.049 4.120 -2.184 0.000 0.259 223 V C 0.530 176.616 176.094 -0.014 0.000 1.116 223 V CA 0.524 62.798 62.300 -0.042 0.000 1.127 223 V CB -0.318 31.490 31.823 -0.026 0.000 0.742 223 V HN 0.052 nan 8.190 nan 0.000 0.474 224 L N 0.939 122.154 121.223 -0.014 0.000 2.470 224 L HA 0.437 3.466 4.340 -2.184 0.000 0.253 224 L C -1.848 175.017 176.870 -0.008 0.000 1.163 224 L CA -1.490 53.346 54.840 -0.006 0.000 0.932 224 L CB 1.833 43.889 42.059 -0.005 0.000 1.213 224 L HN 0.006 nan 8.230 nan 0.000 0.485 225 P HA -0.219 nan 4.420 nan 0.000 0.216 225 P C 1.239 178.536 177.300 -0.005 0.000 1.154 225 P CA 1.299 64.393 63.100 -0.009 0.000 0.865 225 P CB 0.329 32.024 31.700 -0.008 0.000 0.789 226 E N -0.622 119.576 120.200 -0.003 0.000 2.171 226 E HA -0.157 2.883 4.350 -2.184 0.000 0.197 226 E C 1.487 178.089 176.600 0.002 0.000 0.997 226 E CA 0.987 57.387 56.400 -0.000 0.000 0.810 226 E CB -0.474 29.226 29.700 -0.001 0.000 0.738 226 E HN 0.370 nan 8.360 nan 0.000 0.467 227 L N 1.367 122.591 121.223 0.001 0.000 2.653 227 L HA 0.098 3.128 4.340 -2.184 0.000 0.232 227 L C 0.531 177.402 176.870 0.002 0.000 1.169 227 L CA -0.490 54.352 54.840 0.004 0.000 0.951 227 L CB -0.435 41.625 42.059 0.002 0.000 1.181 227 L HN -0.073 nan 8.230 nan 0.000 0.460 228 N N 1.101 119.801 118.700 -0.000 0.000 2.452 228 N HA 0.193 3.623 4.740 -2.184 0.000 0.266 228 N C 1.196 176.708 175.510 0.002 0.000 1.209 228 N CA 1.261 54.310 53.050 -0.002 0.000 0.929 228 N CB 0.699 39.184 38.487 -0.004 0.000 1.063 228 N HN 0.311 nan 8.380 nan 0.000 0.472 229 G N 2.927 111.728 108.800 0.002 0.000 2.162 229 G HA2 -0.305 2.344 3.960 -2.184 0.000 0.260 229 G HA3 -0.305 2.344 3.960 -2.184 0.000 0.260 229 G C 0.726 175.633 174.900 0.011 0.000 0.976 229 G CA 0.555 45.658 45.100 0.005 0.000 0.655 229 G HN 0.644 nan 8.290 nan 0.000 0.533 230 K N -0.869 119.539 120.400 0.012 0.000 2.358 230 K HA 0.529 3.539 4.320 -2.184 0.000 0.200 230 K C 0.441 177.054 176.600 0.022 0.000 1.030 230 K CA 0.143 56.443 56.287 0.021 0.000 1.097 230 K CB 0.656 33.169 32.500 0.022 0.000 0.862 230 K HN 0.365 nan 8.250 nan 0.000 0.534 231 L N -0.248 120.983 121.223 0.014 0.000 2.455 231 L HA 0.396 3.426 4.340 -2.184 0.000 0.264 231 L C -0.476 176.398 176.870 0.006 0.000 0.968 231 L CA -0.548 54.298 54.840 0.011 0.000 0.827 231 L CB 2.487 44.549 42.059 0.004 0.000 1.317 231 L HN -0.148 nan 8.230 nan 0.000 0.407 232 T N 0.578 115.136 114.554 0.007 0.000 2.648 232 T HA 0.882 3.922 4.350 -2.184 0.000 0.304 232 T C -1.072 173.629 174.700 0.001 0.000 1.312 232 T CA 0.133 62.233 62.100 0.000 0.000 1.023 232 T CB 2.022 70.889 68.868 -0.002 0.000 1.612 232 T HN 0.929 nan 8.240 nan 0.000 0.487 233 G N -0.424 108.372 108.800 -0.007 0.000 2.428 233 G HA2 0.598 3.247 3.960 -2.184 0.000 0.304 233 G HA3 0.598 3.247 3.960 -2.184 0.000 0.304 233 G C -1.321 173.560 174.900 -0.032 0.000 1.303 233 G CA 0.207 45.303 45.100 -0.007 0.000 0.825 233 G HN 1.610 nan 8.290 nan 0.000 0.484 234 V N -3.613 116.274 119.914 -0.045 0.000 3.182 234 V HA 1.030 3.839 4.120 -2.184 0.000 0.308 234 V C -0.233 175.779 176.094 -0.137 0.000 1.240 234 V CA -0.465 61.761 62.300 -0.124 0.000 1.063 234 V CB 1.303 33.006 31.823 -0.200 0.000 1.076 234 V HN 2.505 nan 8.190 nan 0.000 0.446 235 A N 0.700 123.369 122.820 -0.252 0.000 2.435 235 A HA 0.938 3.947 4.320 -2.184 0.000 0.304 235 A C -1.500 175.833 177.584 -0.418 0.000 1.064 235 A CA -0.466 51.469 52.037 -0.171 0.000 0.727 235 A CB 1.490 20.456 19.000 -0.056 0.000 1.284 235 A HN 0.909 nan 8.150 nan 0.000 0.415 236 F N 1.408 121.391 119.950 0.056 0.000 2.427 236 F HA 0.479 3.694 4.527 -2.187 0.000 0.348 236 F C 0.752 176.596 175.800 0.072 0.000 1.125 236 F CA -0.297 57.732 58.000 0.049 0.000 0.989 236 F CB 1.880 40.902 39.000 0.037 0.000 1.165 236 F HN 0.529 nan 8.300 nan 0.000 0.442 237 R N 2.678 123.292 120.500 0.191 0.000 2.340 237 R HA 0.670 3.699 4.340 -2.184 0.000 0.300 237 R C -0.742 175.650 176.300 0.152 0.000 1.069 237 R CA -0.724 55.469 56.100 0.154 0.000 0.984 237 R CB 1.234 31.583 30.300 0.083 0.000 1.003 237 R HN 0.521 nan 8.270 nan 0.000 0.459 238 V N -0.406 119.589 119.914 0.135 0.000 2.962 238 V HA 0.520 3.329 4.120 -2.184 0.000 0.313 238 V C -2.540 173.602 176.094 0.080 0.000 1.099 238 V CA -2.865 59.495 62.300 0.100 0.000 0.971 238 V CB 2.137 34.013 31.823 0.089 0.000 1.028 238 V HN 0.642 nan 8.190 nan 0.000 0.430 239 P HA 0.347 nan 4.420 nan 0.000 0.252 239 P C -0.853 176.472 177.300 0.041 0.000 1.694 239 P CA 0.399 63.527 63.100 0.047 0.000 1.163 239 P CB -0.395 31.326 31.700 0.036 0.000 1.934 240 I N 1.219 121.817 120.570 0.047 0.000 2.656 240 I HA 0.213 3.073 4.170 -2.184 0.000 0.292 240 I C 1.601 177.740 176.117 0.035 0.000 1.144 240 I CA -0.619 60.703 61.300 0.037 0.000 1.038 240 I CB 1.865 39.892 38.000 0.045 0.000 1.244 240 I HN 0.172 nan 8.210 nan 0.000 0.420 241 G N 4.033 112.842 108.800 0.016 0.000 2.511 241 G HA2 -0.073 2.577 3.960 -2.184 0.000 0.216 241 G HA3 -0.073 2.577 3.960 -2.184 0.000 0.216 241 G C 0.623 175.540 174.900 0.027 0.000 1.218 241 G CA 1.184 46.291 45.100 0.012 0.000 0.788 241 G HN 0.543 nan 8.290 nan 0.000 0.560 242 T N -2.430 112.129 114.554 0.008 0.000 2.816 242 T HA 0.476 3.516 4.350 -2.184 0.000 0.299 242 T C -1.616 173.088 174.700 0.006 0.000 1.230 242 T CA 0.355 62.473 62.100 0.029 0.000 1.007 242 T CB 1.500 70.417 68.868 0.082 0.000 1.289 242 T HN 1.024 nan 8.240 nan 0.000 0.508 243 V N 1.722 121.624 119.914 -0.021 0.000 3.207 243 V HA -0.012 2.798 4.120 -2.184 0.000 0.463 243 V C -0.203 175.797 176.094 -0.157 0.000 0.682 243 V CA -0.163 62.109 62.300 -0.046 0.000 2.002 243 V CB -1.462 30.408 31.823 0.077 0.000 2.468 243 V HN 1.049 nan 8.190 nan 0.000 0.496 244 S N 2.540 117.953 115.700 -0.478 0.000 2.715 244 S HA 0.932 4.092 4.470 -2.184 0.000 0.307 244 S C -0.491 173.845 174.600 -0.441 0.000 1.119 244 S CA -0.364 57.459 58.200 -0.629 0.000 0.937 244 S CB 2.589 65.006 63.200 -1.305 0.000 1.150 244 S HN 1.619 nan 8.310 nan 0.000 0.521 245 V N 1.420 121.175 119.914 -0.265 0.000 2.808 245 V HA 0.640 3.450 4.120 -2.184 0.000 0.308 245 V C -1.284 174.769 176.094 -0.069 0.000 1.099 245 V CA -0.451 61.657 62.300 -0.319 0.000 0.920 245 V CB 1.898 33.142 31.823 -0.965 0.000 1.014 245 V HN 0.674 nan 8.190 nan 0.000 0.425 246 V N 4.977 124.877 119.914 -0.025 0.000 2.532 246 V HA 0.572 3.382 4.120 -2.184 0.000 0.295 246 V C -0.675 175.364 176.094 -0.091 0.000 1.041 246 V CA -0.254 62.042 62.300 -0.008 0.000 0.926 246 V CB 1.929 33.746 31.823 -0.011 0.000 0.992 246 V HN 0.986 nan 8.190 nan 0.000 0.457 247 D N 4.309 124.681 120.400 -0.046 0.000 2.421 247 D HA 0.285 3.615 4.640 -2.184 0.000 0.254 247 D C -1.200 175.091 176.300 -0.016 0.000 1.238 247 D CA -0.422 53.550 54.000 -0.047 0.000 0.919 247 D CB 1.435 42.203 40.800 -0.052 0.000 1.152 247 D HN 0.293 nan 8.370 nan 0.000 0.552 248 L N 4.587 125.805 121.223 -0.008 0.000 2.272 248 L HA 0.495 3.525 4.340 -2.184 0.000 0.289 248 L C -1.233 175.618 176.870 -0.032 0.000 1.032 248 L CA -0.624 54.211 54.840 -0.009 0.000 0.810 248 L CB 1.489 43.549 42.059 0.001 0.000 1.205 248 L HN 0.210 nan 8.230 nan 0.000 0.422 249 V N 5.403 125.277 119.914 -0.066 0.000 2.350 249 V HA 0.473 3.282 4.120 -2.184 0.000 0.276 249 V C -0.031 175.972 176.094 -0.151 0.000 1.028 249 V CA -0.350 61.841 62.300 -0.182 0.000 0.860 249 V CB 0.737 32.440 31.823 -0.199 0.000 0.990 249 V HN 1.013 nan 8.190 nan 0.000 0.453 250 C N 3.873 123.071 119.300 -0.169 0.000 2.994 250 C HA 0.803 3.952 4.460 -2.184 0.000 0.305 250 C C -0.513 174.532 174.990 0.092 0.000 1.251 250 C CA -1.269 57.742 59.018 -0.012 0.000 1.478 250 C CB 1.686 29.438 27.740 0.020 0.000 1.922 250 C HN 0.875 nan 8.230 nan 0.000 0.472 251 R N 1.432 122.069 120.500 0.229 0.000 2.407 251 R HA 0.782 3.812 4.340 -2.184 0.000 0.303 251 R C -1.125 175.306 176.300 0.220 0.000 0.981 251 R CA -0.533 55.770 56.100 0.338 0.000 0.905 251 R CB 0.930 31.426 30.300 0.327 0.000 1.099 251 R HN 0.845 nan 8.270 nan 0.000 0.459 252 L N 3.351 124.717 121.223 0.239 0.000 2.325 252 L HA 0.274 3.304 4.340 -2.184 0.000 0.278 252 L C 1.086 178.048 176.870 0.154 0.000 1.023 252 L CA -0.578 54.362 54.840 0.167 0.000 0.811 252 L CB 1.934 44.065 42.059 0.120 0.000 1.249 252 L HN 0.669 nan 8.230 nan 0.000 0.431 253 Q N 2.008 121.886 119.800 0.130 0.000 1.990 253 Q HA -0.013 3.017 4.340 -2.184 0.000 0.200 253 Q C 0.056 176.128 176.000 0.121 0.000 0.980 253 Q CA 1.596 57.464 55.803 0.109 0.000 0.832 253 Q CB 0.315 29.104 28.738 0.086 0.000 0.897 253 Q HN 0.397 nan 8.270 nan 0.000 0.427 254 K N 2.335 122.829 120.400 0.157 0.000 2.258 254 K HA 0.263 3.272 4.320 -2.184 0.000 0.284 254 K C -2.362 174.358 176.600 0.200 0.000 1.051 254 K CA -1.889 54.503 56.287 0.175 0.000 0.923 254 K CB 1.028 33.649 32.500 0.202 0.000 1.046 254 K HN 0.255 nan 8.250 nan 0.000 0.474 255 P HA 0.124 nan 4.420 nan 0.000 0.272 255 P C -1.140 176.256 177.300 0.159 0.000 1.230 255 P CA -0.315 62.879 63.100 0.156 0.000 0.788 255 P CB 0.944 32.714 31.700 0.118 0.000 0.949 256 A N 0.634 123.550 122.820 0.159 0.000 2.599 256 A HA 0.527 3.536 4.320 -2.184 0.000 0.294 256 A C -0.989 176.729 177.584 0.224 0.000 1.055 256 A CA -0.726 51.374 52.037 0.105 0.000 0.683 256 A CB 1.041 19.858 19.000 -0.304 0.000 1.278 256 A HN 0.284 nan 8.150 nan 0.000 0.412 257 K N 0.086 120.589 120.400 0.171 0.000 2.107 257 K HA 0.311 3.321 4.320 -2.184 0.000 0.251 257 K C 0.686 177.468 176.600 0.304 0.000 1.012 257 K CA -0.553 55.870 56.287 0.225 0.000 0.920 257 K CB 0.137 32.734 32.500 0.162 0.000 1.033 257 K HN 0.767 nan 8.250 nan 0.000 0.478 258 Y N 1.543 122.004 120.300 0.268 0.000 2.242 258 Y HA -0.187 3.015 4.550 -2.248 0.000 0.291 258 Y C 1.577 177.581 175.900 0.172 0.000 1.137 258 Y CA 1.850 60.125 58.100 0.292 0.000 1.181 258 Y CB 0.283 38.894 38.460 0.252 0.000 0.989 258 Y HN 0.704 nan 8.280 nan 0.000 0.527 259 E N 0.015 120.348 120.200 0.221 0.000 2.070 259 E HA -0.265 2.775 4.350 -2.184 0.000 0.197 259 E C 2.027 178.656 176.600 0.048 0.000 1.004 259 E CA 1.756 58.236 56.400 0.134 0.000 0.805 259 E CB -0.203 29.585 29.700 0.148 0.000 0.744 259 E HN 0.642 nan 8.360 nan 0.000 0.451 260 E N 0.332 120.564 120.200 0.053 0.000 2.106 260 E HA -0.141 2.899 4.350 -2.184 0.000 0.192 260 E C 2.257 178.887 176.600 0.051 0.000 0.984 260 E CA 0.883 57.330 56.400 0.078 0.000 0.806 260 E CB 0.088 29.877 29.700 0.149 0.000 0.750 260 E HN 0.064 nan 8.360 nan 0.000 0.458 261 V N 1.490 121.297 119.914 -0.177 0.000 2.295 261 V HA -0.298 2.512 4.120 -2.184 0.000 0.246 261 V C 2.371 178.314 176.094 -0.252 0.000 1.049 261 V CA 1.948 64.051 62.300 -0.329 0.000 1.024 261 V CB -0.752 30.644 31.823 -0.711 0.000 0.648 261 V HN 0.319 nan 8.190 nan 0.000 0.447 262 A N -0.290 122.375 122.820 -0.259 0.000 1.908 262 A HA -0.222 2.788 4.320 -2.184 0.000 0.218 262 A C 2.171 179.750 177.584 -0.007 0.000 1.181 262 A CA 2.200 54.221 52.037 -0.027 0.000 0.627 262 A CB -0.612 18.485 19.000 0.162 0.000 0.818 262 A HN 0.463 nan 8.150 nan 0.000 0.445 263 L N -0.298 120.901 121.223 -0.040 0.000 2.093 263 L HA -0.111 2.919 4.340 -2.184 0.000 0.208 263 L C 2.225 179.021 176.870 -0.123 0.000 1.085 263 L CA 2.622 57.405 54.840 -0.095 0.000 0.755 263 L CB -0.513 41.525 42.059 -0.035 0.000 0.904 263 L HN 0.472 nan 8.230 nan 0.000 0.435 264 E N 0.030 120.187 120.200 -0.072 0.000 2.077 264 E HA -0.201 2.839 4.350 -2.184 0.000 0.193 264 E C 2.075 178.597 176.600 -0.130 0.000 0.989 264 E CA 1.868 58.218 56.400 -0.083 0.000 0.800 264 E CB -0.369 29.329 29.700 -0.003 0.000 0.746 264 E HN 0.615 nan 8.360 nan 0.000 0.452 265 I N 0.371 120.836 120.570 -0.175 0.000 2.226 265 I HA -0.237 2.623 4.170 -2.184 0.000 0.245 265 I C 2.578 178.619 176.117 -0.126 0.000 1.100 265 I CA 1.112 62.296 61.300 -0.192 0.000 1.374 265 I CB -0.303 37.440 38.000 -0.429 0.000 1.057 265 I HN 0.099 nan 8.210 nan 0.000 0.413 266 K N 1.303 121.528 120.400 -0.293 0.000 2.063 266 K HA -0.248 2.761 4.320 -2.184 0.000 0.208 266 K C 2.265 178.718 176.600 -0.244 0.000 1.048 266 K CA 1.478 57.448 56.287 -0.528 0.000 0.928 266 K CB -0.055 31.894 32.500 -0.919 0.000 0.713 266 K HN 0.140 nan 8.250 nan 0.000 0.442 267 K N 0.063 120.354 120.400 -0.183 0.000 2.063 267 K HA -0.157 2.852 4.320 -2.184 0.000 0.208 267 K C 1.931 178.482 176.600 -0.082 0.000 1.048 267 K CA 1.395 57.611 56.287 -0.117 0.000 0.928 267 K CB -0.102 32.335 32.500 -0.104 0.000 0.713 267 K HN 0.200 nan 8.250 nan 0.000 0.442 268 A N 0.844 123.618 122.820 -0.077 0.000 1.897 268 A HA -0.003 3.007 4.320 -2.184 0.000 0.215 268 A C 2.272 179.846 177.584 -0.018 0.000 1.181 268 A CA 1.568 53.576 52.037 -0.047 0.000 0.620 268 A CB -0.590 18.380 19.000 -0.051 0.000 0.821 268 A HN 0.420 nan 8.150 nan 0.000 0.443 269 A N -0.341 122.479 122.820 -0.000 0.000 2.019 269 A HA -0.137 2.873 4.320 -2.184 0.000 0.219 269 A C 1.828 179.433 177.584 0.035 0.000 1.164 269 A CA 1.616 53.682 52.037 0.047 0.000 0.644 269 A CB -0.361 18.715 19.000 0.126 0.000 0.805 269 A HN 0.643 nan 8.150 nan 0.000 0.449 270 E N -1.326 118.874 120.200 -0.001 0.000 2.415 270 E HA 0.141 3.181 4.350 -2.184 0.000 0.197 270 E C 1.535 178.131 176.600 -0.007 0.000 1.007 270 E CA 0.296 56.695 56.400 -0.001 0.000 0.890 270 E CB 0.288 29.973 29.700 -0.025 0.000 0.891 270 E HN 0.566 nan 8.360 nan 0.000 0.496 271 G N 1.689 110.480 108.800 -0.015 0.000 2.930 271 G HA2 0.029 2.679 3.960 -2.184 0.000 0.209 271 G HA3 0.029 2.679 3.960 -2.184 0.000 0.209 271 G C -1.495 173.401 174.900 -0.008 0.000 2.018 271 G CA -0.204 44.887 45.100 -0.015 0.000 0.751 271 G HN -0.028 nan 8.290 nan 0.000 0.770 272 P HA 0.121 nan 4.420 nan 0.000 0.239 272 P C 0.607 177.912 177.300 0.008 0.000 1.184 272 P CA 0.806 63.904 63.100 -0.003 0.000 0.760 272 P CB 0.211 31.904 31.700 -0.012 0.000 0.884 273 L N -1.314 119.912 121.223 0.005 0.000 3.229 273 L HA 0.269 3.299 4.340 -2.184 0.000 0.286 273 L C 0.876 177.755 176.870 0.015 0.000 1.239 273 L CA -0.494 54.352 54.840 0.010 0.000 1.035 273 L CB 0.361 42.424 42.059 0.008 0.000 1.408 273 L HN -0.174 nan 8.230 nan 0.000 0.593 274 K N 0.831 121.241 120.400 0.016 0.000 2.511 274 K HA 0.145 3.155 4.320 -2.184 0.000 0.280 274 K C 1.298 177.907 176.600 0.014 0.000 1.008 274 K CA 1.314 57.614 56.287 0.023 0.000 1.050 274 K CB 0.379 32.890 32.500 0.018 0.000 0.889 274 K HN 0.288 nan 8.250 nan 0.000 0.484 275 G N 3.630 112.445 108.800 0.026 0.000 2.284 275 G HA2 -0.249 2.401 3.960 -2.184 0.000 0.247 275 G HA3 -0.249 2.401 3.960 -2.184 0.000 0.247 275 G C 0.644 175.545 174.900 0.002 0.000 1.012 275 G CA 0.274 45.380 45.100 0.012 0.000 0.618 275 G HN 0.543 nan 8.290 nan 0.000 0.521 276 I N -0.489 120.082 120.570 0.002 0.000 2.899 276 I HA 0.417 3.276 4.170 -2.184 0.000 0.257 276 I C 1.013 177.148 176.117 0.029 0.000 1.115 276 I CA 0.479 61.775 61.300 -0.006 0.000 1.451 276 I CB -0.584 37.400 38.000 -0.027 0.000 1.251 276 I HN 0.267 nan 8.210 nan 0.000 0.456 277 L N 1.038 122.287 121.223 0.043 0.000 2.317 277 L HA 0.759 3.788 4.340 -2.184 0.000 0.281 277 L C -0.128 176.812 176.870 0.116 0.000 1.024 277 L CA -0.063 54.821 54.840 0.073 0.000 0.810 277 L CB 1.487 43.577 42.059 0.051 0.000 1.240 277 L HN 0.106 nan 8.230 nan 0.000 0.427 278 G N 2.819 111.719 108.800 0.166 0.000 2.537 278 G HA2 0.506 3.156 3.960 -2.184 0.000 0.308 278 G HA3 0.506 3.156 3.960 -2.184 0.000 0.308 278 G C -2.280 172.817 174.900 0.328 0.000 1.237 278 G CA -0.433 44.802 45.100 0.224 0.000 0.968 278 G HN 0.600 nan 8.290 nan 0.000 0.481 279 Y N 0.098 120.517 120.300 0.198 0.000 2.354 279 Y HA 0.635 3.981 4.550 -2.007 0.000 0.330 279 Y C -0.415 175.611 175.900 0.211 0.000 1.011 279 Y CA -0.663 57.584 58.100 0.244 0.000 1.099 279 Y CB 2.375 40.955 38.460 0.201 0.000 1.179 279 Y HN 0.696 nan 8.280 nan 0.000 0.442 280 T N 4.254 118.682 114.554 -0.211 0.000 2.893 280 T HA 0.369 3.409 4.350 -2.184 0.000 0.291 280 T C -0.209 174.278 174.700 -0.355 0.000 1.028 280 T CA -0.482 61.537 62.100 -0.135 0.000 0.995 280 T CB 1.411 70.323 68.868 0.074 0.000 1.051 280 T HN 0.844 nan 8.240 nan 0.000 0.470 281 E N 1.752 121.861 120.200 -0.151 0.000 2.548 281 E HA 0.171 3.211 4.350 -2.184 0.000 0.206 281 E C -0.645 175.943 176.600 -0.021 0.000 1.005 281 E CA -0.364 55.984 56.400 -0.086 0.000 0.951 281 E CB 0.538 30.258 29.700 0.034 0.000 1.035 281 E HN 0.536 nan 8.360 nan 0.000 0.470 282 D N 1.602 121.993 120.400 -0.015 0.000 2.354 282 D HA 0.050 3.380 4.640 -2.184 0.000 0.247 282 D C 0.405 176.702 176.300 -0.006 0.000 1.138 282 D CA -0.052 53.941 54.000 -0.012 0.000 0.958 282 D CB 0.747 41.528 40.800 -0.032 0.000 1.144 282 D HN -0.119 nan 8.370 nan 0.000 0.458 283 E N 0.817 121.009 120.200 -0.014 0.000 2.346 283 E HA 0.106 3.146 4.350 -2.184 0.000 0.317 283 E C -0.104 176.480 176.600 -0.027 0.000 1.404 283 E CA -0.193 56.205 56.400 -0.004 0.000 1.534 283 E CB -0.471 29.224 29.700 -0.008 0.000 1.309 283 E HN 0.228 nan 8.360 nan 0.000 0.499 284 V N -0.845 119.054 119.914 -0.025 0.000 2.881 284 V HA 0.454 3.264 4.120 -2.184 0.000 0.303 284 V C 0.737 176.748 176.094 -0.138 0.000 1.070 284 V CA -0.761 61.456 62.300 -0.138 0.000 1.074 284 V CB 1.142 32.859 31.823 -0.176 0.000 1.012 284 V HN 0.116 nan 8.190 nan 0.000 0.482 285 V N 0.514 120.255 119.914 -0.287 0.000 3.145 285 V HA 0.666 3.475 4.120 -2.184 0.000 0.311 285 V C 1.441 177.185 176.094 -0.583 0.000 1.238 285 V CA 0.116 62.239 62.300 -0.295 0.000 1.066 285 V CB 0.901 32.652 31.823 -0.120 0.000 1.144 285 V HN 1.233 nan 8.190 nan 0.000 0.465 286 S N -0.911 114.523 115.700 -0.444 0.000 2.368 286 S HA -0.203 2.957 4.470 -2.184 0.000 0.225 286 S C 1.615 176.093 174.600 -0.204 0.000 1.030 286 S CA 1.667 59.644 58.200 -0.371 0.000 0.999 286 S CB -0.692 62.521 63.200 0.022 0.000 0.844 286 S HN 0.805 nan 8.310 nan 0.000 0.459 287 Q N 1.269 120.962 119.800 -0.177 0.000 2.291 287 Q HA -0.070 2.960 4.340 -2.184 0.000 0.206 287 Q C 1.245 177.114 176.000 -0.218 0.000 0.976 287 Q CA 1.123 56.835 55.803 -0.151 0.000 0.875 287 Q CB -0.627 28.035 28.738 -0.127 0.000 0.927 287 Q HN 0.654 nan 8.270 nan 0.000 0.450 288 D N -0.625 119.556 120.400 -0.365 0.000 2.350 288 D HA -0.104 3.226 4.640 -2.184 0.000 0.216 288 D C 0.604 176.469 176.300 -0.725 0.000 0.968 288 D CA 0.718 54.377 54.000 -0.568 0.000 0.894 288 D CB -0.082 40.248 40.800 -0.783 0.000 0.909 288 D HN 0.272 nan 8.370 nan 0.000 0.520 289 F N -0.021 119.808 119.950 -0.202 0.000 2.661 289 F HA 0.141 3.352 4.527 -2.193 0.000 0.306 289 F C 0.676 176.474 175.800 -0.002 0.000 1.094 289 F CA -0.422 57.525 58.000 -0.087 0.000 1.254 289 F CB 0.279 39.226 39.000 -0.088 0.000 1.040 289 F HN -0.348 nan 8.300 nan 0.000 0.562 290 V N 1.242 121.192 119.914 0.060 0.000 2.557 290 V HA -0.135 2.675 4.120 -2.184 0.000 0.301 290 V C 0.797 176.967 176.094 0.127 0.000 1.026 290 V CA 0.840 63.168 62.300 0.047 0.000 1.137 290 V CB -0.377 31.397 31.823 -0.082 0.000 0.917 290 V HN 0.619 nan 8.190 nan 0.000 0.484 291 H N 1.180 120.282 119.070 0.054 0.000 2.992 291 H HA -0.163 3.083 4.556 -2.184 0.000 0.266 291 H C 0.432 175.837 175.328 0.128 0.000 1.200 291 H CA 1.054 57.020 56.048 -0.137 0.000 1.135 291 H CB -0.976 28.599 29.762 -0.311 0.000 1.282 291 H HN 0.812 nan 8.280 nan 0.000 0.351 292 D N 0.259 120.857 120.400 0.329 0.000 2.295 292 D HA 0.058 3.388 4.640 -2.184 0.000 0.248 292 D C 1.113 177.679 176.300 0.445 0.000 1.154 292 D CA 0.145 54.361 54.000 0.360 0.000 0.857 292 D CB 0.454 41.491 40.800 0.395 0.000 1.117 292 D HN 0.631 nan 8.370 nan 0.000 0.468 293 N N 3.199 122.112 118.700 0.355 0.000 2.467 293 N HA -0.063 3.366 4.740 -2.184 0.000 0.184 293 N C 0.404 175.941 175.510 0.044 0.000 1.106 293 N CA 0.171 53.290 53.050 0.115 0.000 0.892 293 N CB 0.021 38.506 38.487 -0.003 0.000 0.969 293 N HN 0.214 nan 8.380 nan 0.000 0.454 294 R N -0.276 120.297 120.500 0.122 0.000 2.707 294 R HA 0.249 3.279 4.340 -2.184 0.000 0.270 294 R C 0.608 176.969 176.300 0.102 0.000 1.083 294 R CA 0.014 56.170 56.100 0.095 0.000 1.182 294 R CB 0.471 30.849 30.300 0.131 0.000 1.084 294 R HN 0.089 nan 8.270 nan 0.000 0.528 295 S N -0.529 115.211 115.700 0.067 0.000 2.458 295 S HA 0.007 3.167 4.470 -2.184 0.000 0.223 295 S C 0.318 174.964 174.600 0.077 0.000 1.019 295 S CA 0.311 58.551 58.200 0.067 0.000 0.937 295 S CB 0.437 63.643 63.200 0.010 0.000 0.788 295 S HN 0.522 nan 8.310 nan 0.000 0.511 296 S N 0.418 116.166 115.700 0.081 0.000 2.626 296 S HA 0.568 3.728 4.470 -2.184 0.000 0.275 296 S C -1.902 172.761 174.600 0.106 0.000 1.175 296 S CA -0.635 57.609 58.200 0.075 0.000 0.982 296 S CB 0.424 63.644 63.200 0.032 0.000 1.093 296 S HN 0.121 nan 8.310 nan 0.000 0.472 297 I N 5.064 125.686 120.570 0.087 0.000 2.420 297 I HA 0.404 3.264 4.170 -2.184 0.000 0.282 297 I C -0.399 175.817 176.117 0.165 0.000 1.019 297 I CA -0.413 60.958 61.300 0.118 0.000 1.130 297 I CB 1.043 39.058 38.000 0.025 0.000 1.262 297 I HN 0.610 nan 8.210 nan 0.000 0.454 298 F N 5.930 125.918 119.950 0.063 0.000 2.541 298 F HA 0.162 4.677 4.527 -0.020 0.000 0.378 298 F C 0.595 176.397 175.800 0.003 0.000 1.068 298 F CA 0.009 58.027 58.000 0.031 0.000 1.199 298 F CB 0.321 39.362 39.000 0.068 0.000 1.091 298 F HN 0.463 nan 8.300 nan 0.000 0.555 299 D N 7.809 127.859 120.400 -0.584 0.000 2.467 299 D HA 0.039 3.369 4.640 -2.184 0.000 0.220 299 D C 1.096 176.897 176.300 -0.831 0.000 1.103 299 D CA -0.257 53.489 54.000 -0.424 0.000 0.886 299 D CB 0.788 41.590 40.800 0.003 0.000 1.025 299 D HN 0.719 nan 8.370 nan 0.000 0.514 300 M N 3.610 122.741 119.600 -0.782 0.000 2.108 300 M HA -0.158 3.012 4.480 -2.184 0.000 0.261 300 M C 0.958 177.230 176.300 -0.048 0.000 1.066 300 M CA 1.489 56.515 55.300 -0.456 0.000 1.107 300 M CB 0.115 32.629 32.600 -0.145 0.000 1.356 300 M HN 0.272 nan 8.290 nan 0.000 0.406 301 K N -0.698 119.660 120.400 -0.069 0.000 2.361 301 K HA 0.100 3.109 4.320 -2.184 0.000 0.196 301 K C 1.815 178.394 176.600 -0.036 0.000 1.039 301 K CA 0.720 57.002 56.287 -0.009 0.000 1.001 301 K CB 0.046 32.547 32.500 0.002 0.000 0.795 301 K HN 0.340 nan 8.250 nan 0.000 0.495 302 A N 1.847 124.634 122.820 -0.055 0.000 1.970 302 A HA 0.074 3.084 4.320 -2.184 0.000 0.216 302 A C 1.415 178.956 177.584 -0.073 0.000 1.170 302 A CA 1.029 53.038 52.037 -0.048 0.000 0.645 302 A CB -0.420 18.556 19.000 -0.040 0.000 0.816 302 A HN 0.300 nan 8.150 nan 0.000 0.447 303 G N -1.105 107.660 108.800 -0.058 0.000 2.557 303 G HA2 0.560 3.210 3.960 -2.184 0.000 0.292 303 G HA3 0.560 3.210 3.960 -2.184 0.000 0.292 303 G C -0.305 174.459 174.900 -0.226 0.000 1.237 303 G CA 0.139 45.230 45.100 -0.015 0.000 0.978 303 G HN 1.151 nan 8.290 nan 0.000 0.498 304 L N -3.857 117.209 121.223 -0.261 0.000 3.041 304 L HA 0.862 3.892 4.340 -2.184 0.000 0.278 304 L C -1.038 175.680 176.870 -0.253 0.000 1.051 304 L CA -1.399 53.117 54.840 -0.539 0.000 0.957 304 L CB 1.384 43.249 42.059 -0.324 0.000 1.538 304 L HN 0.912 nan 8.230 nan 0.000 0.393 305 A N 0.433 123.094 122.820 -0.264 0.000 2.342 305 A HA 0.658 3.668 4.320 -2.184 0.000 0.323 305 A C -0.010 177.435 177.584 -0.231 0.000 1.125 305 A CA -0.481 51.385 52.037 -0.286 0.000 0.785 305 A CB 1.670 20.465 19.000 -0.341 0.000 1.221 305 A HN 0.838 nan 8.150 nan 0.000 0.463 306 L N 1.860 122.964 121.223 -0.199 0.000 2.127 306 L HA 0.183 3.213 4.340 -2.184 0.000 0.203 306 L C 0.591 177.401 176.870 -0.099 0.000 1.080 306 L CA 2.253 57.054 54.840 -0.066 0.000 0.768 306 L CB -0.453 41.677 42.059 0.119 0.000 0.924 306 L HN 0.982 nan 8.230 nan 0.000 0.444 307 N N -4.305 114.291 118.700 -0.175 0.000 3.364 307 N HA 0.155 3.585 4.740 -2.184 0.000 0.294 307 N C -0.040 175.325 175.510 -0.242 0.000 1.562 307 N CA -0.217 52.746 53.050 -0.145 0.000 0.862 307 N CB -0.287 38.159 38.487 -0.067 0.000 1.691 307 N HN -0.257 nan 8.380 nan 0.000 0.572 308 D N -1.133 119.211 120.400 -0.092 0.000 2.311 308 D HA -0.049 3.281 4.640 -2.184 0.000 0.212 308 D C -0.052 176.306 176.300 0.097 0.000 0.972 308 D CA 1.402 55.403 54.000 0.002 0.000 0.887 308 D CB -0.363 40.471 40.800 0.056 0.000 0.915 308 D HN 0.564 nan 8.370 nan 0.000 0.497 309 N N -1.611 117.118 118.700 0.048 0.000 2.143 309 N HA 0.112 3.542 4.740 -2.184 0.000 0.222 309 N C -0.788 174.913 175.510 0.318 0.000 1.264 309 N CA -0.253 52.940 53.050 0.238 0.000 0.897 309 N CB 0.973 39.558 38.487 0.163 0.000 1.092 309 N HN -0.078 nan 8.380 nan 0.000 0.516 310 F N 1.067 120.888 119.950 -0.216 0.000 2.553 310 F HA 0.509 3.734 4.527 -2.171 0.000 0.335 310 F C -1.549 174.029 175.800 -0.369 0.000 1.148 310 F CA -1.440 56.481 58.000 -0.131 0.000 0.963 310 F CB 0.537 39.471 39.000 -0.109 0.000 1.217 310 F HN -0.236 nan 8.300 nan 0.000 0.441 311 F N 3.816 123.619 119.950 -0.244 0.000 2.563 311 F HA 0.490 3.701 4.527 -2.194 0.000 0.316 311 F C -0.346 175.314 175.800 -0.234 0.000 1.076 311 F CA -1.071 56.845 58.000 -0.140 0.000 0.921 311 F CB 2.084 41.072 39.000 -0.020 0.000 1.209 311 F HN 0.194 nan 8.300 nan 0.000 0.462 312 K N 3.544 123.979 120.400 0.057 0.000 2.265 312 K HA 0.691 3.701 4.320 -2.184 0.000 0.267 312 K C -1.735 174.970 176.600 0.174 0.000 0.994 312 K CA -0.370 55.932 56.287 0.026 0.000 0.860 312 K CB 0.801 33.275 32.500 -0.044 0.000 1.099 312 K HN 0.677 nan 8.250 nan 0.000 0.448 313 L N 4.430 125.748 121.223 0.158 0.000 2.356 313 L HA 0.509 3.539 4.340 -2.184 0.000 0.277 313 L C -0.828 176.136 176.870 0.157 0.000 0.996 313 L CA -1.285 53.723 54.840 0.281 0.000 0.822 313 L CB 1.960 44.176 42.059 0.262 0.000 1.256 313 L HN 0.282 nan 8.230 nan 0.000 0.413 314 V N 1.728 121.705 119.914 0.105 0.000 2.495 314 V HA 0.580 3.390 4.120 -2.184 0.000 0.298 314 V C -0.194 175.810 176.094 -0.150 0.000 1.031 314 V CA -0.339 61.892 62.300 -0.116 0.000 0.871 314 V CB 1.812 33.500 31.823 -0.225 0.000 0.988 314 V HN 0.797 nan 8.190 nan 0.000 0.432 315 S N 3.752 119.326 115.700 -0.210 0.000 2.548 315 S HA 0.669 3.829 4.470 -2.184 0.000 0.276 315 S C -1.464 172.986 174.600 -0.251 0.000 1.129 315 S CA -0.575 57.543 58.200 -0.137 0.000 0.931 315 S CB 0.890 64.118 63.200 0.047 0.000 1.068 315 S HN 0.548 nan 8.310 nan 0.000 0.480 316 W N 3.615 124.814 121.300 -0.168 0.000 2.359 316 W HA 0.657 3.970 4.660 -2.244 0.000 0.344 316 W C -0.539 175.947 176.519 -0.055 0.000 1.170 316 W CA -0.286 56.888 57.345 -0.284 0.000 1.296 316 W CB 0.866 29.734 29.460 -0.987 0.000 1.197 316 W HN 0.675 nan 8.180 nan 0.000 0.618 317 Y N -0.765 119.572 120.300 0.062 0.000 2.474 317 Y HA 0.253 3.485 4.550 -2.197 0.000 0.326 317 Y C -1.235 174.739 175.900 0.124 0.000 1.160 317 Y CA -2.127 56.010 58.100 0.062 0.000 1.056 317 Y CB 0.499 38.985 38.460 0.043 0.000 1.330 317 Y HN 0.312 nan 8.280 nan 0.000 0.447 318 D N 3.907 124.438 120.400 0.218 0.000 2.374 318 D HA 0.063 3.393 4.640 -2.184 0.000 0.240 318 D C 0.785 177.232 176.300 0.245 0.000 1.229 318 D CA 0.129 54.252 54.000 0.205 0.000 0.895 318 D CB 0.509 41.512 40.800 0.339 0.000 1.046 318 D HN 0.801 nan 8.370 nan 0.000 0.498 319 N N 3.648 122.406 118.700 0.098 0.000 2.192 319 N HA -0.230 3.200 4.740 -2.184 0.000 0.188 319 N C 0.893 176.564 175.510 0.268 0.000 1.013 319 N CA 1.202 54.381 53.050 0.215 0.000 0.863 319 N CB -0.002 38.528 38.487 0.071 0.000 0.990 319 N HN 0.564 nan 8.380 nan 0.000 0.430 320 E N -0.264 120.104 120.200 0.281 0.000 2.042 320 E HA -0.036 3.004 4.350 -2.184 0.000 0.189 320 E C 1.775 178.574 176.600 0.332 0.000 0.974 320 E CA 0.353 56.936 56.400 0.305 0.000 0.806 320 E CB -0.206 29.705 29.700 0.353 0.000 0.769 320 E HN 0.427 nan 8.360 nan 0.000 0.451 321 W N 1.422 122.790 121.300 0.114 0.000 2.444 321 W HA -0.057 3.289 4.660 -2.189 0.000 0.308 321 W C 2.115 178.656 176.519 0.036 0.000 1.183 321 W CA 1.336 58.679 57.345 -0.004 0.000 1.340 321 W CB -0.163 29.274 29.460 -0.039 0.000 1.138 321 W HN 0.109 nan 8.180 nan 0.000 0.510 322 G N 0.076 108.974 108.800 0.163 0.000 2.514 322 G HA2 -0.423 2.227 3.960 -2.184 0.000 0.217 322 G HA3 -0.423 2.227 3.960 -2.184 0.000 0.217 322 G C 1.261 176.156 174.900 -0.009 0.000 1.198 322 G CA 1.443 46.574 45.100 0.051 0.000 0.780 322 G HN 0.400 nan 8.290 nan 0.000 0.565 323 Y N 1.899 122.202 120.300 0.005 0.000 2.128 323 Y HA -0.167 3.071 4.550 -2.187 0.000 0.284 323 Y C 3.220 179.070 175.900 -0.084 0.000 1.154 323 Y CA 1.959 60.053 58.100 -0.010 0.000 1.149 323 Y CB -0.313 38.187 38.460 0.066 0.000 0.976 323 Y HN 0.235 nan 8.280 nan 0.000 0.505 324 S N 0.469 116.156 115.700 -0.022 0.000 2.383 324 S HA -0.210 2.949 4.470 -2.184 0.000 0.229 324 S C 1.737 176.127 174.600 -0.350 0.000 1.030 324 S CA 1.344 59.450 58.200 -0.157 0.000 1.002 324 S CB -0.413 62.725 63.200 -0.104 0.000 0.829 324 S HN 0.583 nan 8.310 nan 0.000 0.467 325 N N 0.821 119.228 118.700 -0.487 0.000 2.244 325 N HA -0.017 3.413 4.740 -2.184 0.000 0.183 325 N C 1.702 177.007 175.510 -0.343 0.000 1.016 325 N CA 0.674 53.445 53.050 -0.465 0.000 0.866 325 N CB -0.077 38.089 38.487 -0.535 0.000 0.980 325 N HN 0.255 nan 8.380 nan 0.000 0.430 326 R N 0.960 121.251 120.500 -0.349 0.000 2.115 326 R HA 0.013 3.042 4.340 -2.184 0.000 0.230 326 R C 2.259 178.339 176.300 -0.366 0.000 1.111 326 R CA 0.398 56.290 56.100 -0.346 0.000 0.976 326 R CB -1.048 29.038 30.300 -0.356 0.000 0.870 326 R HN 0.107 nan 8.270 nan 0.000 0.445 327 V N 1.738 121.400 119.914 -0.420 0.000 2.332 327 V HA -0.224 2.586 4.120 -2.184 0.000 0.248 327 V C 2.481 178.441 176.094 -0.223 0.000 1.055 327 V CA 1.585 63.696 62.300 -0.316 0.000 1.038 327 V CB -0.474 31.196 31.823 -0.254 0.000 0.651 327 V HN 0.191 nan 8.190 nan 0.000 0.450 328 L N -0.441 120.652 121.223 -0.216 0.000 2.056 328 L HA -0.147 2.883 4.340 -2.184 0.000 0.207 328 L C 2.398 179.164 176.870 -0.173 0.000 1.078 328 L CA 1.450 56.186 54.840 -0.174 0.000 0.749 328 L CB -0.767 41.189 42.059 -0.173 0.000 0.901 328 L HN 0.318 nan 8.230 nan 0.000 0.433 329 D N 0.132 120.409 120.400 -0.205 0.000 2.104 329 D HA -0.195 3.135 4.640 -2.184 0.000 0.194 329 D C 2.068 178.252 176.300 -0.193 0.000 0.994 329 D CA 1.151 55.029 54.000 -0.202 0.000 0.830 329 D CB -0.160 40.490 40.800 -0.250 0.000 0.959 329 D HN 0.106 nan 8.370 nan 0.000 0.452 330 L N 0.884 121.976 121.223 -0.218 0.000 2.056 330 L HA -0.014 3.016 4.340 -2.184 0.000 0.207 330 L C 2.146 178.906 176.870 -0.184 0.000 1.078 330 L CA 1.587 56.303 54.840 -0.206 0.000 0.749 330 L CB -0.888 41.043 42.059 -0.214 0.000 0.901 330 L HN -0.026 nan 8.230 nan 0.000 0.433 331 A N -1.263 121.454 122.820 -0.172 0.000 1.940 331 A HA -0.168 2.842 4.320 -2.184 0.000 0.219 331 A C 2.281 179.784 177.584 -0.135 0.000 1.176 331 A CA 2.054 53.998 52.037 -0.156 0.000 0.631 331 A CB -1.052 17.867 19.000 -0.135 0.000 0.814 331 A HN 0.303 nan 8.150 nan 0.000 0.446 332 V N -0.550 119.296 119.914 -0.112 0.000 2.358 332 V HA -0.251 2.559 4.120 -2.184 0.000 0.246 332 V C 2.472 178.521 176.094 -0.076 0.000 1.047 332 V CA 2.069 64.318 62.300 -0.085 0.000 1.035 332 V CB -0.932 30.848 31.823 -0.071 0.000 0.658 332 V HN 0.794 nan 8.190 nan 0.000 0.452 333 H N 0.849 119.810 119.070 -0.182 0.000 2.293 333 H HA -0.153 3.094 4.556 -2.182 0.000 0.300 333 H C 2.354 177.551 175.328 -0.219 0.000 1.082 333 H CA 2.406 58.344 56.048 -0.184 0.000 1.308 333 H CB 0.055 29.690 29.762 -0.212 0.000 1.375 333 H HN 0.538 nan 8.280 nan 0.000 0.495 334 I N -0.740 119.591 120.570 -0.398 0.000 2.493 334 I HA -0.121 2.739 4.170 -2.184 0.000 0.254 334 I C 1.772 177.774 176.117 -0.193 0.000 1.160 334 I CA 1.550 62.543 61.300 -0.512 0.000 1.445 334 I CB -0.394 37.185 38.000 -0.701 0.000 1.086 334 I HN 0.036 nan 8.210 nan 0.000 0.433 335 T N 0.606 115.062 114.554 -0.162 0.000 2.937 335 T HA 0.057 3.097 4.350 -2.184 0.000 0.260 335 T C 1.073 175.722 174.700 -0.085 0.000 1.051 335 T CA 1.133 63.176 62.100 -0.095 0.000 1.141 335 T CB -0.237 68.580 68.868 -0.085 0.000 0.879 335 T HN 0.435 nan 8.240 nan 0.000 0.459 336 T N 0.000 114.486 114.554 -0.113 0.000 3.816 336 T HA 0.000 3.040 4.350 -2.184 0.000 0.228 336 T CA 0.000 62.044 62.100 -0.094 0.000 1.349 336 T CB 0.000 68.825 68.868 -0.071 0.000 0.612 336 T HN 0.000 nan 8.240 nan 0.000 0.658