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 3dfy_1_C DATA FIRST_RESID 3 DATA SEQUENCE RIVNVKLSLK RYEYEKPFHI TGSVSSESRN VEVEIVLESG VKGYGEASPS DATA SEQUENCE FRVNGERVEA LLAIENAVRE MITGIDVRNY ARIFEITDRL FGFPSLKAAV DATA SEQUENCE QFATLDALSQ ELGTQVCYLL GGKRDEIETD KTVGIDTVEN RVKEAKKIFE DATA SEQUENCE EGFRVIKIKV GENLKEDIEA VEEIAKVTRG AKYIVDANMG YTQKEAVEFA DATA SEQUENCE RAVYQKGIDI AVYEQPVRRE DIEGLKFVRF HSPFPVAADE SARTKFDVMR DATA SEQUENCE LVKEEAVDYV NIKLMKSGIS DALAIVEIAE SSGLKLMIGC MGESSLGINQ DATA SEQUENCE SVHFALGTGA FEFHDLDSHL MLXXXVFRGK FIQDGPRMRV K 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.297 176.300 -0.006 0.000 0.893 3 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 3 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 4 I N 2.820 123.388 120.570 -0.003 0.000 2.533 4 I HA -0.007 4.163 4.170 0.001 0.000 0.284 4 I C 1.627 177.738 176.117 -0.010 0.000 1.109 4 I CA 0.054 61.349 61.300 -0.009 0.000 1.412 4 I CB 1.075 39.073 38.000 -0.003 0.000 1.396 4 I HN 0.529 nan 8.210 nan 0.000 0.543 5 V N 1.702 121.607 119.914 -0.015 0.000 3.645 5 V HA 0.375 4.495 4.120 0.001 0.000 0.275 5 V C 0.236 176.321 176.094 -0.015 0.000 1.356 5 V CA 0.157 62.450 62.300 -0.012 0.000 1.051 5 V CB -0.001 31.816 31.823 -0.011 0.000 0.828 5 V HN 0.838 nan 8.190 nan 0.000 0.441 6 N N -0.802 117.885 118.700 -0.021 0.000 2.555 6 N HA 0.566 5.307 4.740 0.001 0.000 0.265 6 N C -1.790 173.702 175.510 -0.031 0.000 1.135 6 N CA -0.197 52.840 53.050 -0.022 0.000 0.925 6 N CB 2.553 41.028 38.487 -0.020 0.000 1.662 6 N HN -0.005 nan 8.380 nan 0.000 0.489 7 V N 1.902 121.801 119.914 -0.024 0.000 2.577 7 V HA 0.625 4.746 4.120 0.001 0.000 0.303 7 V C -0.596 175.487 176.094 -0.018 0.000 1.042 7 V CA -0.626 61.659 62.300 -0.026 0.000 0.872 7 V CB 1.501 33.313 31.823 -0.019 0.000 0.998 7 V HN 0.671 nan 8.190 nan 0.000 0.423 8 K N 3.893 124.285 120.400 -0.014 0.000 2.443 8 K HA 0.758 5.079 4.320 0.001 0.000 0.252 8 K C -1.589 175.022 176.600 0.018 0.000 0.933 8 K CA -0.434 55.854 56.287 0.002 0.000 0.792 8 K CB 1.635 34.142 32.500 0.011 0.000 1.185 8 K HN 0.450 nan 8.250 nan 0.000 0.425 9 L N 1.878 123.109 121.223 0.014 0.000 2.343 9 L HA 0.628 4.969 4.340 0.001 0.000 0.275 9 L C -0.509 176.378 176.870 0.029 0.000 1.056 9 L CA 0.053 54.906 54.840 0.023 0.000 0.804 9 L CB 1.854 43.917 42.059 0.007 0.000 1.203 9 L HN 0.669 nan 8.230 nan 0.000 0.440 10 S N 1.974 117.698 115.700 0.040 0.000 2.546 10 S HA 0.633 5.104 4.470 0.001 0.000 0.274 10 S C -1.402 173.215 174.600 0.029 0.000 1.121 10 S CA -0.547 57.672 58.200 0.033 0.000 0.887 10 S CB 2.033 65.260 63.200 0.045 0.000 1.094 10 S HN 0.406 nan 8.310 nan 0.000 0.474 11 L N 3.036 124.264 121.223 0.009 0.000 2.282 11 L HA 0.610 4.951 4.340 0.001 0.000 0.288 11 L C -0.895 175.954 176.870 -0.036 0.000 1.033 11 L CA 0.284 55.123 54.840 -0.002 0.000 0.807 11 L CB 0.335 42.389 42.059 -0.010 0.000 1.209 11 L HN 0.568 nan 8.230 nan 0.000 0.423 12 K N 5.308 125.680 120.400 -0.046 0.000 2.443 12 K HA 0.478 4.799 4.320 0.001 0.000 0.252 12 K C -1.064 175.362 176.600 -0.289 0.000 0.933 12 K CA -0.861 55.317 56.287 -0.181 0.000 0.792 12 K CB 2.547 34.958 32.500 -0.149 0.000 1.185 12 K HN 0.528 nan 8.250 nan 0.000 0.425 13 R N 2.763 123.007 120.500 -0.427 0.000 2.474 13 R HA 0.367 4.707 4.340 0.001 0.000 0.295 13 R C -1.346 174.569 176.300 -0.642 0.000 0.980 13 R CA -0.410 55.475 56.100 -0.359 0.000 0.934 13 R CB 0.769 30.952 30.300 -0.196 0.000 1.101 13 R HN 0.572 nan 8.270 nan 0.000 0.469 14 Y N 1.207 121.431 120.300 -0.126 0.000 2.373 14 Y HA 0.274 4.824 4.550 0.001 0.000 0.336 14 Y C -0.317 175.430 175.900 -0.255 0.000 0.979 14 Y CA -0.794 57.204 58.100 -0.170 0.000 1.080 14 Y CB 2.161 40.507 38.460 -0.189 0.000 1.190 14 Y HN 0.463 nan 8.280 nan 0.000 0.446 15 E N 2.405 122.569 120.200 -0.060 0.000 2.216 15 E HA 0.262 4.613 4.350 0.001 0.000 0.279 15 E C -1.203 175.344 176.600 -0.087 0.000 0.997 15 E CA -0.750 55.598 56.400 -0.085 0.000 0.817 15 E CB 1.219 30.912 29.700 -0.011 0.000 1.096 15 E HN 0.493 nan 8.360 nan 0.000 0.393 16 Y N 1.230 121.569 120.300 0.065 0.000 2.314 16 Y HA -0.038 4.513 4.550 0.001 0.000 0.334 16 Y C 1.561 177.488 175.900 0.045 0.000 1.266 16 Y CA -0.089 58.040 58.100 0.048 0.000 1.391 16 Y CB 0.549 39.043 38.460 0.056 0.000 1.306 16 Y HN 0.602 nan 8.280 nan 0.000 0.558 17 E N 0.858 121.193 120.200 0.226 0.000 2.150 17 E HA -0.056 4.294 4.350 0.001 0.000 0.193 17 E C -0.423 176.251 176.600 0.123 0.000 0.985 17 E CA 1.441 57.920 56.400 0.133 0.000 0.814 17 E CB 0.272 30.031 29.700 0.098 0.000 0.752 17 E HN 0.368 nan 8.360 nan 0.000 0.466 18 K N -0.425 120.063 120.400 0.145 0.000 2.555 18 K HA 0.381 4.702 4.320 0.001 0.000 0.279 18 K C -2.776 173.895 176.600 0.119 0.000 0.986 18 K CA -2.268 54.086 56.287 0.111 0.000 0.880 18 K CB 1.089 33.638 32.500 0.081 0.000 1.474 18 K HN -0.203 nan 8.250 nan 0.000 0.433 19 P HA 0.113 nan 4.420 nan 0.000 0.268 19 P C -0.824 176.523 177.300 0.078 0.000 1.204 19 P CA -0.037 63.110 63.100 0.078 0.000 0.768 19 P CB 0.172 31.897 31.700 0.040 0.000 0.842 20 F N 3.973 123.825 119.950 -0.162 0.000 2.388 20 F HA 0.352 4.879 4.527 0.001 0.000 0.358 20 F C -0.154 175.622 175.800 -0.040 0.000 1.122 20 F CA -0.674 57.214 58.000 -0.186 0.000 1.056 20 F CB 0.338 39.080 39.000 -0.429 0.000 1.155 20 F HN 0.306 nan 8.300 nan 0.000 0.461 21 H N 7.097 125.786 119.070 -0.635 0.000 2.481 21 H HA 0.651 5.208 4.556 0.001 0.000 0.333 21 H C -0.840 174.086 175.328 -0.670 0.000 1.066 21 H CA -0.789 54.958 56.048 -0.501 0.000 1.209 21 H CB 1.054 30.652 29.762 -0.273 0.000 1.445 21 H HN 0.665 nan 8.280 nan 0.000 0.488 22 I N 0.387 120.485 120.570 -0.787 0.000 3.174 22 I HA 0.455 4.625 4.170 0.001 0.000 0.313 22 I C -0.630 175.118 176.117 -0.615 0.000 1.155 22 I CA -1.123 59.769 61.300 -0.680 0.000 0.977 22 I CB 2.185 39.938 38.000 -0.413 0.000 1.248 22 I HN 0.380 nan 8.210 nan 0.000 0.453 23 T N 3.175 117.463 114.554 -0.445 0.000 2.708 23 T HA 0.323 4.674 4.350 0.001 0.000 0.271 23 T C 0.954 175.544 174.700 -0.184 0.000 0.985 23 T CA 1.406 63.319 62.100 -0.311 0.000 1.229 23 T CB -0.487 68.215 68.868 -0.276 0.000 0.934 23 T HN 1.325 nan 8.240 nan 0.000 0.522 24 G N 2.753 111.492 108.800 -0.102 0.000 2.132 24 G HA2 -0.074 3.886 3.960 0.001 0.000 0.228 24 G HA3 -0.074 3.886 3.960 0.001 0.000 0.228 24 G C 0.129 175.038 174.900 0.015 0.000 1.000 24 G CA 0.002 45.086 45.100 -0.026 0.000 0.693 24 G HN 1.645 nan 8.290 nan 0.000 0.515 25 S N -2.776 112.955 115.700 0.051 0.000 2.680 25 S HA 0.645 5.115 4.470 0.001 0.000 0.284 25 S C -1.197 173.492 174.600 0.148 0.000 1.055 25 S CA -0.246 58.005 58.200 0.085 0.000 0.849 25 S CB 2.377 65.613 63.200 0.061 0.000 1.068 25 S HN 1.519 nan 8.310 nan 0.000 0.453 26 V N 1.498 121.483 119.914 0.118 0.000 2.655 26 V HA 0.773 4.894 4.120 0.001 0.000 0.301 26 V C -0.548 175.606 176.094 0.100 0.000 1.082 26 V CA -0.373 61.986 62.300 0.098 0.000 0.899 26 V CB 1.890 33.720 31.823 0.013 0.000 1.014 26 V HN 1.037 nan 8.190 nan 0.000 0.429 27 S N 1.959 117.735 115.700 0.126 0.000 2.542 27 S HA 0.647 5.118 4.470 0.001 0.000 0.293 27 S C 0.343 175.077 174.600 0.223 0.000 1.089 27 S CA -0.084 58.231 58.200 0.191 0.000 0.961 27 S CB 1.997 65.362 63.200 0.276 0.000 1.062 27 S HN 1.006 nan 8.310 nan 0.000 0.483 28 S N 0.306 116.211 115.700 0.342 0.000 2.960 28 S HA 0.366 4.836 4.470 0.001 0.000 0.256 28 S C -0.272 174.585 174.600 0.428 0.000 1.017 28 S CA -0.460 57.988 58.200 0.412 0.000 1.144 28 S CB 0.093 63.412 63.200 0.198 0.000 1.109 28 S HN 0.745 nan 8.310 nan 0.000 0.638 29 E N 0.480 120.910 120.200 0.385 0.000 2.363 29 E HA 0.475 4.825 4.350 0.001 0.000 0.281 29 E C -1.974 174.620 176.600 -0.009 0.000 0.953 29 E CA -0.335 56.084 56.400 0.032 0.000 0.778 29 E CB 1.846 31.575 29.700 0.048 0.000 1.220 29 E HN 0.068 nan 8.360 nan 0.000 0.431 30 S N 3.229 118.821 115.700 -0.180 0.000 2.596 30 S HA 0.494 4.964 4.470 0.001 0.000 0.318 30 S C -0.973 173.656 174.600 0.049 0.000 1.097 30 S CA -0.674 57.498 58.200 -0.047 0.000 1.080 30 S CB 0.542 63.648 63.200 -0.157 0.000 0.991 30 S HN 0.423 nan 8.310 nan 0.000 0.471 31 R N 4.143 124.680 120.500 0.061 0.000 2.247 31 R HA 0.413 4.754 4.340 0.001 0.000 0.329 31 R C -0.703 175.644 176.300 0.078 0.000 1.014 31 R CA -0.679 55.451 56.100 0.050 0.000 0.907 31 R CB 0.671 30.984 30.300 0.023 0.000 1.146 31 R HN 0.555 nan 8.270 nan 0.000 0.499 32 N N 1.154 119.926 118.700 0.120 0.000 2.459 32 N HA 0.361 5.101 4.740 0.001 0.000 0.288 32 N C -0.714 174.852 175.510 0.094 0.000 1.186 32 N CA -0.695 52.424 53.050 0.116 0.000 0.917 32 N CB 2.119 40.695 38.487 0.148 0.000 1.219 32 N HN 0.083 nan 8.380 nan 0.000 0.525 33 V N 0.661 120.623 119.914 0.081 0.000 2.334 33 V HA 0.219 4.340 4.120 0.001 0.000 0.281 33 V C 0.297 176.438 176.094 0.078 0.000 1.016 33 V CA -0.695 61.646 62.300 0.069 0.000 0.832 33 V CB 1.076 32.935 31.823 0.060 0.000 0.999 33 V HN 0.607 nan 8.190 nan 0.000 0.439 34 E N 3.690 123.943 120.200 0.088 0.000 2.313 34 E HA 0.539 4.889 4.350 0.001 0.000 0.272 34 E C -1.265 175.402 176.600 0.112 0.000 1.038 34 E CA -0.405 56.062 56.400 0.112 0.000 0.863 34 E CB 1.694 31.471 29.700 0.127 0.000 1.060 34 E HN 0.464 nan 8.360 nan 0.000 0.402 35 V N 4.284 124.278 119.914 0.133 0.000 2.444 35 V HA 0.236 4.356 4.120 0.001 0.000 0.294 35 V C -0.512 175.635 176.094 0.087 0.000 1.022 35 V CA -0.583 61.773 62.300 0.094 0.000 0.850 35 V CB 1.470 33.336 31.823 0.072 0.000 0.992 35 V HN 0.721 nan 8.190 nan 0.000 0.426 36 E N 5.288 125.497 120.200 0.015 0.000 2.145 36 E HA 0.575 4.925 4.350 0.001 0.000 0.270 36 E C -1.366 175.123 176.600 -0.185 0.000 0.906 36 E CA -0.569 55.719 56.400 -0.185 0.000 0.761 36 E CB 1.464 31.130 29.700 -0.057 0.000 1.116 36 E HN 0.639 nan 8.360 nan 0.000 0.408 37 I N 4.825 125.234 120.570 -0.269 0.000 2.362 37 I HA 0.275 4.445 4.170 0.001 0.000 0.289 37 I C -0.735 175.276 176.117 -0.175 0.000 0.994 37 I CA -1.005 60.199 61.300 -0.159 0.000 1.158 37 I CB 1.832 39.768 38.000 -0.106 0.000 1.315 37 I HN 0.315 nan 8.210 nan 0.000 0.451 38 V N 7.227 127.077 119.914 -0.108 0.000 2.417 38 V HA 0.391 4.511 4.120 0.001 0.000 0.291 38 V C -0.083 175.980 176.094 -0.051 0.000 1.024 38 V CA -0.651 61.600 62.300 -0.082 0.000 0.861 38 V CB 1.711 33.500 31.823 -0.056 0.000 0.985 38 V HN 0.376 nan 8.190 nan 0.000 0.436 39 L N 3.739 124.936 121.223 -0.044 0.000 2.375 39 L HA 0.409 4.749 4.340 0.001 0.000 0.268 39 L C 1.707 178.566 176.870 -0.018 0.000 1.058 39 L CA 0.020 54.843 54.840 -0.027 0.000 0.803 39 L CB 1.086 43.130 42.059 -0.026 0.000 1.212 39 L HN 0.840 nan 8.230 nan 0.000 0.451 40 E N -0.492 119.701 120.200 -0.012 0.000 2.331 40 E HA -0.203 4.147 4.350 0.001 0.000 0.199 40 E C 1.147 177.743 176.600 -0.006 0.000 1.008 40 E CA 1.323 57.718 56.400 -0.008 0.000 0.843 40 E CB -0.082 29.614 29.700 -0.006 0.000 0.761 40 E HN 0.622 nan 8.360 nan 0.000 0.507 41 S N -0.607 115.088 115.700 -0.007 0.000 2.603 41 S HA 0.273 4.743 4.470 0.001 0.000 0.220 41 S C 1.650 176.248 174.600 -0.003 0.000 0.967 41 S CA 0.298 58.496 58.200 -0.004 0.000 0.920 41 S CB 0.289 63.486 63.200 -0.004 0.000 0.773 41 S HN 0.604 nan 8.310 nan 0.000 0.529 42 G N 0.274 109.071 108.800 -0.005 0.000 2.234 42 G HA2 -0.251 3.710 3.960 0.001 0.000 0.235 42 G HA3 -0.251 3.710 3.960 0.001 0.000 0.235 42 G C 0.117 175.015 174.900 -0.003 0.000 0.997 42 G CA -0.092 45.008 45.100 -0.001 0.000 0.623 42 G HN 0.649 nan 8.290 nan 0.000 0.514 43 V N 1.691 121.600 119.914 -0.008 0.000 2.763 43 V HA 0.378 4.499 4.120 0.001 0.000 0.306 43 V C 0.605 176.676 176.094 -0.039 0.000 1.059 43 V CA 0.687 62.980 62.300 -0.012 0.000 1.138 43 V CB 1.267 33.081 31.823 -0.015 0.000 0.940 43 V HN 0.373 nan 8.190 nan 0.000 0.489 44 K N 3.222 123.595 120.400 -0.045 0.000 2.426 44 K HA 0.633 4.954 4.320 0.001 0.000 0.254 44 K C -0.019 176.448 176.600 -0.221 0.000 0.936 44 K CA -0.418 55.775 56.287 -0.157 0.000 0.801 44 K CB 2.177 34.597 32.500 -0.134 0.000 1.139 44 K HN 0.843 nan 8.250 nan 0.000 0.424 45 G N 1.942 110.545 108.800 -0.329 0.000 2.420 45 G HA2 0.562 4.523 3.960 0.001 0.000 0.331 45 G HA3 0.562 4.523 3.960 0.001 0.000 0.331 45 G C -1.456 173.193 174.900 -0.419 0.000 1.168 45 G CA -0.326 44.635 45.100 -0.232 0.000 0.936 45 G HN 0.393 nan 8.290 nan 0.000 0.479 46 Y N -0.363 119.986 120.300 0.083 0.000 2.499 46 Y HA 0.704 5.255 4.550 0.001 0.000 0.347 46 Y C 0.684 176.700 175.900 0.194 0.000 0.987 46 Y CA -0.426 57.738 58.100 0.107 0.000 1.044 46 Y CB 2.934 41.441 38.460 0.078 0.000 1.245 46 Y HN 0.835 nan 8.280 nan 0.000 0.461 47 G N 0.851 109.831 108.800 0.300 0.000 2.672 47 G HA2 0.590 4.551 3.960 0.001 0.000 0.292 47 G HA3 0.590 4.551 3.960 0.001 0.000 0.292 47 G C -2.040 172.939 174.900 0.132 0.000 1.375 47 G CA -0.813 44.426 45.100 0.233 0.000 0.890 47 G HN 0.500 nan 8.290 nan 0.000 0.476 48 E N -0.302 119.927 120.200 0.047 0.000 2.275 48 E HA 0.595 4.945 4.350 0.001 0.000 0.270 48 E C -0.807 175.799 176.600 0.009 0.000 0.882 48 E CA -0.957 55.460 56.400 0.027 0.000 0.758 48 E CB 1.956 31.646 29.700 -0.018 0.000 1.195 48 E HN 0.714 nan 8.360 nan 0.000 0.419 49 A N 3.160 126.002 122.820 0.035 0.000 2.271 49 A HA 0.429 4.749 4.320 0.001 0.000 0.317 49 A C -0.532 177.075 177.584 0.038 0.000 1.245 49 A CA -0.513 51.545 52.037 0.036 0.000 0.857 49 A CB 1.401 20.436 19.000 0.059 0.000 1.175 49 A HN 0.340 nan 8.150 nan 0.000 0.512 50 S N 5.129 120.842 115.700 0.022 0.000 2.516 50 S HA 0.526 4.996 4.470 0.001 0.000 0.268 50 S C -2.432 172.196 174.600 0.045 0.000 1.251 50 S CA -1.559 56.661 58.200 0.033 0.000 1.153 50 S CB 0.386 63.591 63.200 0.008 0.000 1.009 50 S HN 0.635 nan 8.310 nan 0.000 0.479 51 P HA 0.195 nan 4.420 nan 0.000 0.272 51 P C -0.771 176.581 177.300 0.085 0.000 1.230 51 P CA -0.305 62.840 63.100 0.075 0.000 0.788 51 P CB 1.084 32.837 31.700 0.088 0.000 0.949 52 S N 1.508 117.261 115.700 0.088 0.000 2.733 52 S HA 0.304 4.775 4.470 0.001 0.000 0.294 52 S C 0.267 174.953 174.600 0.144 0.000 1.149 52 S CA -0.641 57.623 58.200 0.106 0.000 1.034 52 S CB -0.011 63.226 63.200 0.063 0.000 1.015 52 S HN 0.321 nan 8.310 nan 0.000 0.486 53 F N 5.663 125.617 119.950 0.006 0.000 2.128 53 F HA 0.154 4.682 4.527 0.001 0.000 0.295 53 F C 2.277 178.072 175.800 -0.008 0.000 1.100 53 F CA 1.636 59.633 58.000 -0.006 0.000 1.260 53 F CB -0.299 38.702 39.000 0.003 0.000 1.009 53 F HN 0.723 nan 8.300 nan 0.000 0.476 54 R N -0.177 120.326 120.500 0.005 0.000 2.083 54 R HA -0.141 4.200 4.340 0.001 0.000 0.237 54 R C 1.935 178.166 176.300 -0.114 0.000 1.137 54 R CA 2.274 58.310 56.100 -0.107 0.000 0.951 54 R CB -0.507 29.789 30.300 -0.008 0.000 0.851 54 R HN 0.294 nan 8.270 nan 0.000 0.434 55 V N 0.737 120.620 119.914 -0.051 0.000 2.426 55 V HA -0.051 4.070 4.120 0.001 0.000 0.242 55 V C 1.350 177.415 176.094 -0.048 0.000 1.036 55 V CA 1.407 63.680 62.300 -0.045 0.000 1.044 55 V CB -0.237 31.576 31.823 -0.016 0.000 0.688 55 V HN 0.375 nan 8.190 nan 0.000 0.462 56 N N -0.091 118.590 118.700 -0.032 0.000 2.282 56 N HA 0.141 4.882 4.740 0.001 0.000 0.185 56 N C 1.577 177.050 175.510 -0.062 0.000 1.099 56 N CA 1.010 54.042 53.050 -0.030 0.000 0.878 56 N CB 1.026 39.510 38.487 -0.005 0.000 0.993 56 N HN 0.534 nan 8.380 nan 0.000 0.481 57 G N 1.200 109.944 108.800 -0.094 0.000 2.162 57 G HA2 -0.287 3.674 3.960 0.001 0.000 0.260 57 G HA3 -0.287 3.674 3.960 0.001 0.000 0.260 57 G C -0.169 174.777 174.900 0.077 0.000 0.976 57 G CA 0.159 45.181 45.100 -0.128 0.000 0.655 57 G HN 0.413 nan 8.290 nan 0.000 0.533 58 E N 0.121 120.376 120.200 0.092 0.000 2.374 58 E HA 0.614 4.965 4.350 0.001 0.000 0.260 58 E C 0.389 177.096 176.600 0.178 0.000 1.101 58 E CA -0.389 56.053 56.400 0.070 0.000 0.907 58 E CB 0.599 30.319 29.700 0.033 0.000 1.014 58 E HN 0.164 nan 8.360 nan 0.000 0.427 59 R N 1.525 122.072 120.500 0.079 0.000 2.532 59 R HA 0.140 4.480 4.340 0.001 0.000 0.297 59 R C 0.361 176.692 176.300 0.051 0.000 0.984 59 R CA -0.512 55.597 56.100 0.014 0.000 0.884 59 R CB 1.448 31.719 30.300 -0.048 0.000 1.182 59 R HN 0.423 nan 8.270 nan 0.000 0.442 60 V N 2.791 122.727 119.914 0.036 0.000 2.469 60 V HA -0.287 3.834 4.120 0.001 0.000 0.251 60 V C 1.175 177.300 176.094 0.051 0.000 1.064 60 V CA 2.252 64.585 62.300 0.053 0.000 1.066 60 V CB 0.085 31.930 31.823 0.037 0.000 0.667 60 V HN 0.702 nan 8.190 nan 0.000 0.461 61 E N 0.691 120.908 120.200 0.028 0.000 2.152 61 E HA -0.022 4.329 4.350 0.001 0.000 0.192 61 E C 2.187 178.822 176.600 0.058 0.000 0.983 61 E CA 1.277 57.693 56.400 0.026 0.000 0.818 61 E CB -0.590 29.112 29.700 0.003 0.000 0.758 61 E HN 0.673 nan 8.360 nan 0.000 0.467 62 A N 0.634 123.513 122.820 0.098 0.000 1.897 62 A HA -0.094 4.227 4.320 0.001 0.000 0.215 62 A C 2.024 179.759 177.584 0.253 0.000 1.181 62 A CA 0.906 53.056 52.037 0.189 0.000 0.620 62 A CB -0.516 18.621 19.000 0.228 0.000 0.821 62 A HN 0.154 nan 8.150 nan 0.000 0.443 63 L N -0.181 121.194 121.223 0.253 0.000 2.012 63 L HA -0.166 4.174 4.340 0.001 0.000 0.210 63 L C 2.485 179.370 176.870 0.025 0.000 1.073 63 L CA 1.462 56.407 54.840 0.175 0.000 0.748 63 L CB -0.673 41.492 42.059 0.177 0.000 0.891 63 L HN 0.360 nan 8.230 nan 0.000 0.431 64 L N -1.087 120.159 121.223 0.038 0.000 2.083 64 L HA -0.204 4.137 4.340 0.001 0.000 0.209 64 L C 2.553 179.414 176.870 -0.014 0.000 1.083 64 L CA 1.093 55.938 54.840 0.008 0.000 0.752 64 L CB -0.786 41.282 42.059 0.014 0.000 0.899 64 L HN 0.295 nan 8.230 nan 0.000 0.433 65 A N 0.529 123.347 122.820 -0.005 0.000 2.121 65 A HA -0.085 4.236 4.320 0.001 0.000 0.218 65 A C 1.854 179.401 177.584 -0.061 0.000 1.154 65 A CA 1.073 53.099 52.037 -0.017 0.000 0.679 65 A CB -0.651 18.357 19.000 0.012 0.000 0.795 65 A HN 0.612 nan 8.150 nan 0.000 0.458 66 I N -3.628 116.866 120.570 -0.127 0.000 3.856 66 I HA 0.281 4.451 4.170 0.001 0.000 0.333 66 I C 1.180 177.200 176.117 -0.161 0.000 1.525 66 I CA 0.284 61.465 61.300 -0.198 0.000 1.173 66 I CB -0.002 37.738 38.000 -0.434 0.000 1.175 66 I HN 0.313 nan 8.210 nan 0.000 0.424 67 E N 2.063 122.204 120.200 -0.099 0.000 2.070 67 E HA -0.275 4.075 4.350 0.001 0.000 0.197 67 E C 1.432 177.993 176.600 -0.065 0.000 1.004 67 E CA 1.856 58.213 56.400 -0.071 0.000 0.805 67 E CB 0.050 29.726 29.700 -0.041 0.000 0.744 67 E HN 0.627 nan 8.360 nan 0.000 0.451 68 N N 0.537 119.202 118.700 -0.058 0.000 2.036 68 N HA -0.223 4.517 4.740 0.001 0.000 0.195 68 N C 1.811 177.288 175.510 -0.054 0.000 1.037 68 N CA 1.611 54.633 53.050 -0.047 0.000 0.855 68 N CB -0.580 37.884 38.487 -0.039 0.000 1.033 68 N HN 0.305 nan 8.380 nan 0.000 0.423 69 A N 1.083 123.857 122.820 -0.077 0.000 1.865 69 A HA -0.126 4.195 4.320 0.001 0.000 0.217 69 A C 2.629 180.169 177.584 -0.074 0.000 1.191 69 A CA 1.794 53.783 52.037 -0.080 0.000 0.623 69 A CB -0.985 17.942 19.000 -0.121 0.000 0.826 69 A HN 0.123 nan 8.150 nan 0.000 0.444 70 V N 0.163 120.020 119.914 -0.095 0.000 2.255 70 V HA -0.319 3.801 4.120 0.001 0.000 0.247 70 V C 2.669 178.741 176.094 -0.038 0.000 1.051 70 V CA 2.499 64.757 62.300 -0.070 0.000 1.018 70 V CB -0.895 30.881 31.823 -0.079 0.000 0.641 70 V HN 0.696 nan 8.190 nan 0.000 0.445 71 R N -0.076 120.402 120.500 -0.037 0.000 2.096 71 R HA -0.242 4.099 4.340 0.001 0.000 0.240 71 R C 2.445 178.735 176.300 -0.016 0.000 1.139 71 R CA 2.073 58.160 56.100 -0.023 0.000 0.952 71 R CB -0.368 29.918 30.300 -0.024 0.000 0.854 71 R HN 0.539 nan 8.270 nan 0.000 0.436 72 E N 0.518 120.706 120.200 -0.020 0.000 2.150 72 E HA -0.174 4.176 4.350 0.001 0.000 0.193 72 E C 1.911 178.508 176.600 -0.006 0.000 0.985 72 E CA 1.265 57.657 56.400 -0.013 0.000 0.814 72 E CB -0.036 29.655 29.700 -0.016 0.000 0.752 72 E HN 0.459 nan 8.360 nan 0.000 0.466 73 M N 0.127 119.723 119.600 -0.007 0.000 2.175 73 M HA -0.102 4.379 4.480 0.001 0.000 0.264 73 M C 2.276 178.587 176.300 0.018 0.000 1.063 73 M CA 1.390 56.694 55.300 0.006 0.000 1.119 73 M CB -0.115 32.488 32.600 0.006 0.000 1.377 73 M HN 0.169 nan 8.290 nan 0.000 0.415 74 I N -4.510 116.070 120.570 0.017 0.000 4.227 74 I HA 0.237 4.407 4.170 0.001 0.000 0.334 74 I C -0.007 176.120 176.117 0.017 0.000 1.341 74 I CA -0.330 60.986 61.300 0.026 0.000 1.123 74 I CB 0.018 38.042 38.000 0.040 0.000 1.097 74 I HN -0.195 nan 8.210 nan 0.000 0.399 75 T N 2.593 117.151 114.554 0.007 0.000 2.928 75 T HA 0.370 4.721 4.350 0.001 0.000 0.305 75 T C 1.240 175.942 174.700 0.004 0.000 1.035 75 T CA 1.198 63.300 62.100 0.002 0.000 1.145 75 T CB 0.989 69.855 68.868 -0.003 0.000 0.963 75 T HN 0.729 nan 8.240 nan 0.000 0.545 76 G N 2.657 111.458 108.800 0.002 0.000 2.195 76 G HA2 -0.216 3.745 3.960 0.001 0.000 0.246 76 G HA3 -0.216 3.745 3.960 0.001 0.000 0.246 76 G C 0.192 175.095 174.900 0.004 0.000 0.984 76 G CA -0.330 44.771 45.100 0.002 0.000 0.633 76 G HN 0.709 nan 8.290 nan 0.000 0.525 77 I N 1.518 122.093 120.570 0.009 0.000 2.396 77 I HA 0.275 4.446 4.170 0.001 0.000 0.292 77 I C 0.001 176.124 176.117 0.011 0.000 0.999 77 I CA -0.712 60.595 61.300 0.011 0.000 1.310 77 I CB 1.168 39.181 38.000 0.022 0.000 1.404 77 I HN 0.015 nan 8.210 nan 0.000 0.496 78 D N 4.874 125.278 120.400 0.006 0.000 2.351 78 D HA 0.061 4.702 4.640 0.001 0.000 0.251 78 D C 1.139 177.448 176.300 0.016 0.000 1.137 78 D CA -0.242 53.761 54.000 0.006 0.000 0.879 78 D CB 1.917 42.716 40.800 -0.001 0.000 1.181 78 D HN 0.399 nan 8.370 nan 0.000 0.448 79 V N 3.457 123.385 119.914 0.023 0.000 2.720 79 V HA -0.225 3.895 4.120 0.001 0.000 0.256 79 V C 2.148 178.289 176.094 0.079 0.000 1.082 79 V CA 1.714 64.041 62.300 0.046 0.000 1.101 79 V CB -0.958 30.878 31.823 0.021 0.000 0.693 79 V HN 0.644 nan 8.190 nan 0.000 0.479 80 R N 1.193 121.721 120.500 0.048 0.000 2.237 80 R HA 0.001 4.341 4.340 0.001 0.000 0.219 80 R C 0.845 177.153 176.300 0.013 0.000 1.080 80 R CA 1.448 57.584 56.100 0.060 0.000 0.995 80 R CB -0.658 29.655 30.300 0.021 0.000 0.875 80 R HN 0.554 nan 8.270 nan 0.000 0.462 81 N N 1.418 120.101 118.700 -0.028 0.000 2.558 81 N HA -0.005 4.735 4.740 0.001 0.000 0.281 81 N C 0.098 175.514 175.510 -0.157 0.000 1.219 81 N CA -0.214 52.761 53.050 -0.125 0.000 0.942 81 N CB 0.415 38.858 38.487 -0.074 0.000 1.241 81 N HN 0.446 nan 8.380 nan 0.000 0.511 82 Y N -0.234 119.966 120.300 -0.166 0.000 2.315 82 Y HA -0.060 4.491 4.550 0.001 0.000 0.288 82 Y C 2.035 177.692 175.900 -0.405 0.000 1.154 82 Y CA 0.902 58.840 58.100 -0.271 0.000 1.229 82 Y CB -0.464 37.763 38.460 -0.388 0.000 0.980 82 Y HN 0.108 nan 8.280 nan 0.000 0.540 83 A N 1.409 123.744 122.820 -0.809 0.000 1.972 83 A HA -0.146 4.175 4.320 0.001 0.000 0.219 83 A C 2.306 179.818 177.584 -0.121 0.000 1.169 83 A CA 1.495 53.235 52.037 -0.496 0.000 0.635 83 A CB -0.578 18.130 19.000 -0.486 0.000 0.810 83 A HN 0.580 nan 8.150 nan 0.000 0.446 84 R N -0.622 119.818 120.500 -0.101 0.000 2.090 84 R HA 0.076 4.416 4.340 0.001 0.000 0.228 84 R C 1.892 178.246 176.300 0.089 0.000 1.110 84 R CA 1.364 57.465 56.100 0.001 0.000 0.973 84 R CB -0.401 29.889 30.300 -0.016 0.000 0.869 84 R HN 0.532 nan 8.270 nan 0.000 0.440 85 I N 0.160 120.806 120.570 0.126 0.000 2.315 85 I HA -0.253 3.917 4.170 0.001 0.000 0.248 85 I C 1.734 178.069 176.117 0.363 0.000 1.117 85 I CA 1.108 62.539 61.300 0.219 0.000 1.404 85 I CB -0.172 37.976 38.000 0.247 0.000 1.071 85 I HN 0.032 nan 8.210 nan 0.000 0.419 86 F N 1.138 121.149 119.950 0.100 0.000 2.102 86 F HA -0.211 4.317 4.527 0.001 0.000 0.298 86 F C 2.620 178.476 175.800 0.092 0.000 1.105 86 F CA 1.540 59.608 58.000 0.114 0.000 1.239 86 F CB -1.016 38.071 39.000 0.145 0.000 0.991 86 F HN 0.141 nan 8.300 nan 0.000 0.474 87 E N 0.472 120.837 120.200 0.274 0.000 2.085 87 E HA -0.211 4.139 4.350 0.001 0.000 0.194 87 E C 2.300 178.987 176.600 0.146 0.000 0.994 87 E CA 1.553 58.057 56.400 0.174 0.000 0.801 87 E CB -0.260 29.511 29.700 0.118 0.000 0.743 87 E HN 0.395 nan 8.360 nan 0.000 0.453 88 I N 0.881 121.532 120.570 0.135 0.000 2.202 88 I HA -0.242 3.929 4.170 0.001 0.000 0.242 88 I C 2.616 178.798 176.117 0.107 0.000 1.091 88 I CA 1.667 63.031 61.300 0.107 0.000 1.368 88 I CB -0.565 37.487 38.000 0.087 0.000 1.058 88 I HN 0.290 nan 8.210 nan 0.000 0.410 89 T N -2.532 112.090 114.554 0.113 0.000 3.007 89 T HA -0.135 4.216 4.350 0.001 0.000 0.270 89 T C 1.328 176.090 174.700 0.103 0.000 1.107 89 T CA 0.963 63.114 62.100 0.087 0.000 1.118 89 T CB -0.449 68.457 68.868 0.063 0.000 0.889 89 T HN 0.188 nan 8.240 nan 0.000 0.506 90 D N 1.605 122.082 120.400 0.129 0.000 2.309 90 D HA 0.003 4.643 4.640 0.001 0.000 0.212 90 D C 2.151 178.597 176.300 0.243 0.000 0.968 90 D CA 0.503 54.603 54.000 0.165 0.000 0.882 90 D CB -0.204 40.696 40.800 0.166 0.000 0.918 90 D HN 0.487 nan 8.370 nan 0.000 0.503 91 R N -0.290 120.334 120.500 0.205 0.000 2.280 91 R HA 0.100 4.440 4.340 0.001 0.000 0.207 91 R C 1.154 177.547 176.300 0.155 0.000 1.043 91 R CA 0.230 56.472 56.100 0.236 0.000 1.006 91 R CB 0.066 30.453 30.300 0.145 0.000 0.885 91 R HN 0.171 nan 8.270 nan 0.000 0.467 92 L N 1.951 123.255 121.223 0.135 0.000 2.862 92 L HA 0.088 4.428 4.340 0.001 0.000 0.240 92 L C 0.814 177.772 176.870 0.147 0.000 1.283 92 L CA -0.335 54.577 54.840 0.120 0.000 1.117 92 L CB -0.285 41.841 42.059 0.112 0.000 1.444 92 L HN 0.201 nan 8.230 nan 0.000 0.456 93 F N -1.418 118.615 119.950 0.139 0.000 2.408 93 F HA 0.018 4.546 4.527 0.001 0.000 0.300 93 F C 1.809 177.638 175.800 0.049 0.000 1.090 93 F CA 0.746 58.800 58.000 0.089 0.000 1.427 93 F CB -0.814 38.231 39.000 0.074 0.000 1.070 93 F HN 0.028 nan 8.300 nan 0.000 0.549 94 G N -0.815 107.774 108.800 -0.352 0.000 2.880 94 G HA2 0.072 4.033 3.960 0.001 0.000 0.209 94 G HA3 0.072 4.033 3.960 0.001 0.000 0.209 94 G C 0.136 174.703 174.900 -0.555 0.000 1.157 94 G CA -0.054 44.791 45.100 -0.425 0.000 0.779 94 G HN 0.409 nan 8.290 nan 0.000 0.539 95 F N 0.857 120.767 119.950 -0.068 0.000 2.577 95 F HA 0.296 4.823 4.527 0.001 0.000 0.342 95 F C -1.286 174.516 175.800 0.003 0.000 1.479 95 F CA -1.996 55.990 58.000 -0.022 0.000 1.110 95 F CB 1.784 40.763 39.000 -0.035 0.000 1.306 95 F HN -0.072 nan 8.300 nan 0.000 0.554 96 P HA -0.262 nan 4.420 nan 0.000 0.216 96 P C 1.739 179.082 177.300 0.071 0.000 1.154 96 P CA 2.135 65.290 63.100 0.092 0.000 0.865 96 P CB 0.107 31.845 31.700 0.065 0.000 0.789 97 S N -0.479 115.265 115.700 0.072 0.000 2.382 97 S HA -0.146 4.325 4.470 0.001 0.000 0.228 97 S C 2.088 176.726 174.600 0.064 0.000 1.027 97 S CA 1.062 59.294 58.200 0.053 0.000 0.991 97 S CB -1.621 61.613 63.200 0.057 0.000 0.823 97 S HN 0.012 nan 8.310 nan 0.000 0.469 98 L N 2.142 123.428 121.223 0.105 0.000 2.109 98 L HA 0.153 4.493 4.340 0.001 0.000 0.207 98 L C 2.536 179.441 176.870 0.059 0.000 1.086 98 L CA 1.801 56.692 54.840 0.084 0.000 0.760 98 L CB -0.852 41.264 42.059 0.095 0.000 0.910 98 L HN 0.418 nan 8.230 nan 0.000 0.437 99 K N -0.509 119.933 120.400 0.070 0.000 2.063 99 K HA -0.205 4.116 4.320 0.001 0.000 0.208 99 K C 1.933 178.530 176.600 -0.004 0.000 1.048 99 K CA 1.568 57.878 56.287 0.037 0.000 0.928 99 K CB -0.216 32.317 32.500 0.055 0.000 0.713 99 K HN 0.371 nan 8.250 nan 0.000 0.442 100 A N 1.064 123.884 122.820 -0.000 0.000 1.877 100 A HA -0.067 4.254 4.320 0.001 0.000 0.216 100 A C 2.372 179.981 177.584 0.043 0.000 1.186 100 A CA 1.836 53.864 52.037 -0.015 0.000 0.620 100 A CB -0.844 18.137 19.000 -0.032 0.000 0.822 100 A HN 0.520 nan 8.150 nan 0.000 0.443 101 A N -0.625 122.226 122.820 0.051 0.000 1.902 101 A HA 0.004 4.325 4.320 0.001 0.000 0.217 101 A C 2.234 179.888 177.584 0.117 0.000 1.181 101 A CA 1.820 53.911 52.037 0.090 0.000 0.623 101 A CB -0.885 18.157 19.000 0.068 0.000 0.818 101 A HN 0.382 nan 8.150 nan 0.000 0.443 102 V N -0.056 119.901 119.914 0.073 0.000 2.358 102 V HA -0.291 3.830 4.120 0.001 0.000 0.246 102 V C 2.632 178.779 176.094 0.089 0.000 1.047 102 V CA 2.175 64.515 62.300 0.068 0.000 1.035 102 V CB -0.888 30.961 31.823 0.044 0.000 0.658 102 V HN 0.635 nan 8.190 nan 0.000 0.452 103 Q N -1.165 118.662 119.800 0.046 0.000 2.084 103 Q HA -0.203 4.137 4.340 0.001 0.000 0.202 103 Q C 2.156 178.243 176.000 0.144 0.000 0.978 103 Q CA 1.960 57.773 55.803 0.016 0.000 0.844 103 Q CB -0.240 28.240 28.738 -0.430 0.000 0.898 103 Q HN 0.658 nan 8.270 nan 0.000 0.426 104 F N 1.084 121.052 119.950 0.030 0.000 2.146 104 F HA -0.105 4.423 4.527 0.001 0.000 0.298 104 F C 2.201 178.036 175.800 0.058 0.000 1.096 104 F CA 1.156 59.194 58.000 0.063 0.000 1.275 104 F CB -0.281 38.744 39.000 0.042 0.000 1.008 104 F HN -0.005 nan 8.300 nan 0.000 0.480 105 A N -0.589 122.337 122.820 0.177 0.000 1.978 105 A HA -0.210 4.110 4.320 0.001 0.000 0.220 105 A C 2.166 179.724 177.584 -0.044 0.000 1.170 105 A CA 2.336 54.416 52.037 0.071 0.000 0.636 105 A CB -1.433 17.608 19.000 0.070 0.000 0.810 105 A HN 0.445 nan 8.150 nan 0.000 0.448 106 T N 0.305 114.863 114.554 0.006 0.000 2.777 106 T HA -0.054 4.297 4.350 0.001 0.000 0.266 106 T C 1.749 176.398 174.700 -0.085 0.000 1.040 106 T CA 1.430 63.541 62.100 0.017 0.000 1.141 106 T CB -0.315 68.651 68.868 0.163 0.000 0.868 106 T HN 0.400 nan 8.240 nan 0.000 0.444 107 L N 0.738 121.853 121.223 -0.180 0.000 2.217 107 L HA -0.035 4.306 4.340 0.001 0.000 0.211 107 L C 2.471 179.108 176.870 -0.388 0.000 1.107 107 L CA 1.126 55.767 54.840 -0.332 0.000 0.783 107 L CB -0.500 41.322 42.059 -0.394 0.000 0.919 107 L HN 0.255 nan 8.230 nan 0.000 0.442 108 D N 0.373 120.495 120.400 -0.464 0.000 2.117 108 D HA -0.162 4.479 4.640 0.001 0.000 0.198 108 D C 2.165 178.369 176.300 -0.159 0.000 0.982 108 D CA 1.372 55.172 54.000 -0.335 0.000 0.828 108 D CB 0.234 40.914 40.800 -0.201 0.000 0.967 108 D HN 0.214 nan 8.370 nan 0.000 0.464 109 A N 0.008 122.750 122.820 -0.130 0.000 1.898 109 A HA -0.041 4.280 4.320 0.001 0.000 0.216 109 A C 2.140 179.680 177.584 -0.074 0.000 1.181 109 A CA 1.283 53.270 52.037 -0.084 0.000 0.620 109 A CB -0.901 18.053 19.000 -0.077 0.000 0.819 109 A HN 0.382 nan 8.150 nan 0.000 0.442 110 L N 1.025 122.191 121.223 -0.094 0.000 2.046 110 L HA -0.136 4.205 4.340 0.001 0.000 0.208 110 L C 2.645 179.468 176.870 -0.078 0.000 1.077 110 L CA 2.865 57.658 54.840 -0.078 0.000 0.747 110 L CB -0.747 41.252 42.059 -0.100 0.000 0.896 110 L HN 0.475 nan 8.230 nan 0.000 0.432 111 S N -1.527 114.107 115.700 -0.111 0.000 2.419 111 S HA -0.244 4.226 4.470 0.001 0.000 0.233 111 S C 1.852 176.431 174.600 -0.034 0.000 1.016 111 S CA 1.255 59.408 58.200 -0.077 0.000 0.974 111 S CB -0.627 62.508 63.200 -0.110 0.000 0.786 111 S HN 0.688 nan 8.310 nan 0.000 0.492 112 Q N 1.021 120.799 119.800 -0.035 0.000 2.049 112 Q HA -0.015 4.325 4.340 0.001 0.000 0.198 112 Q C 2.221 178.218 176.000 -0.005 0.000 0.971 112 Q CA 1.375 57.173 55.803 -0.008 0.000 0.833 112 Q CB -0.190 28.546 28.738 -0.003 0.000 0.896 112 Q HN 0.706 nan 8.270 nan 0.000 0.434 113 E N 0.391 120.583 120.200 -0.013 0.000 2.268 113 E HA -0.118 4.233 4.350 0.001 0.000 0.195 113 E C 1.490 178.087 176.600 -0.005 0.000 0.995 113 E CA 0.598 56.993 56.400 -0.008 0.000 0.836 113 E CB 0.114 29.808 29.700 -0.010 0.000 0.763 113 E HN 0.348 nan 8.360 nan 0.000 0.491 114 L N -0.408 120.811 121.223 -0.007 0.000 2.592 114 L HA 0.179 4.520 4.340 0.001 0.000 0.227 114 L C 1.150 178.022 176.870 0.002 0.000 1.127 114 L CA 0.142 54.980 54.840 -0.003 0.000 0.884 114 L CB 0.136 42.191 42.059 -0.006 0.000 1.065 114 L HN 0.179 nan 8.230 nan 0.000 0.457 115 G N 0.905 109.709 108.800 0.007 0.000 2.221 115 G HA2 -0.278 3.683 3.960 0.001 0.000 0.265 115 G HA3 -0.278 3.683 3.960 0.001 0.000 0.265 115 G C 0.179 175.094 174.900 0.025 0.000 1.041 115 G CA 0.704 45.813 45.100 0.014 0.000 0.807 115 G HN 0.356 nan 8.290 nan 0.000 0.502 116 T N -1.730 112.849 114.554 0.040 0.000 2.647 116 T HA 0.657 5.007 4.350 0.001 0.000 0.295 116 T C -0.520 174.254 174.700 0.124 0.000 1.126 116 T CA -0.119 62.035 62.100 0.090 0.000 1.040 116 T CB 1.305 70.222 68.868 0.083 0.000 1.472 116 T HN 0.319 nan 8.240 nan 0.000 0.500 117 Q N 0.477 120.425 119.800 0.246 0.000 2.248 117 Q HA 0.495 4.836 4.340 0.001 0.000 0.263 117 Q C 1.175 177.214 176.000 0.066 0.000 1.007 117 Q CA -0.862 55.040 55.803 0.164 0.000 0.877 117 Q CB 1.989 30.902 28.738 0.291 0.000 1.315 117 Q HN 0.429 nan 8.270 nan 0.000 0.454 118 V N 0.460 120.298 119.914 -0.127 0.000 2.332 118 V HA -0.332 3.788 4.120 0.001 0.000 0.248 118 V C 2.331 178.457 176.094 0.054 0.000 1.055 118 V CA 2.396 64.617 62.300 -0.132 0.000 1.038 118 V CB -0.916 30.711 31.823 -0.327 0.000 0.651 118 V HN 1.103 nan 8.190 nan 0.000 0.450 119 C N -0.679 118.776 119.300 0.259 0.000 2.413 119 C HA -0.216 4.245 4.460 0.001 0.000 0.277 119 C C 2.503 177.437 174.990 -0.094 0.000 1.265 119 C CA 0.695 59.744 59.018 0.052 0.000 1.752 119 C CB -1.683 25.986 27.740 -0.118 0.000 1.998 119 C HN 0.549 nan 8.230 nan 0.000 0.489 120 Y N 0.718 121.072 120.300 0.091 0.000 2.314 120 Y HA 0.090 4.641 4.550 0.001 0.000 0.293 120 Y C 2.495 178.397 175.900 0.004 0.000 1.129 120 Y CA 1.068 59.191 58.100 0.037 0.000 1.201 120 Y CB -0.893 37.590 38.460 0.038 0.000 0.999 120 Y HN 0.216 nan 8.280 nan 0.000 0.541 121 L N -0.400 120.895 121.223 0.120 0.000 2.083 121 L HA -0.160 4.180 4.340 0.001 0.000 0.209 121 L C 1.755 178.622 176.870 -0.005 0.000 1.083 121 L CA 1.678 56.532 54.840 0.024 0.000 0.752 121 L CB -0.640 41.381 42.059 -0.063 0.000 0.899 121 L HN 0.194 nan 8.230 nan 0.000 0.433 122 L N -1.827 119.386 121.223 -0.016 0.000 2.591 122 L HA 0.239 4.579 4.340 0.001 0.000 0.228 122 L C 1.473 178.313 176.870 -0.049 0.000 1.133 122 L CA 0.639 55.447 54.840 -0.054 0.000 0.880 122 L CB -0.287 41.704 42.059 -0.114 0.000 1.033 122 L HN 0.468 nan 8.230 nan 0.000 0.450 123 G N -1.594 107.209 108.800 0.004 0.000 2.813 123 G HA2 -0.146 3.814 3.960 0.001 0.000 0.194 123 G HA3 -0.146 3.814 3.960 0.001 0.000 0.194 123 G C 0.877 175.814 174.900 0.062 0.000 1.010 123 G CA -0.258 44.852 45.100 0.016 0.000 0.771 123 G HN 0.329 nan 8.290 nan 0.000 0.485 124 G N 0.843 109.684 108.800 0.068 0.000 2.379 124 G HA2 -0.285 3.676 3.960 0.001 0.000 0.297 124 G HA3 -0.285 3.676 3.960 0.001 0.000 0.297 124 G C 0.955 175.900 174.900 0.075 0.000 1.004 124 G CA 1.684 46.854 45.100 0.117 0.000 0.921 124 G HN 1.243 nan 8.290 nan 0.000 0.511 125 K N -0.624 119.782 120.400 0.010 0.000 2.097 125 K HA 0.024 4.345 4.320 0.001 0.000 0.205 125 K C 1.466 178.071 176.600 0.008 0.000 1.050 125 K CA 1.283 57.573 56.287 0.004 0.000 0.938 125 K CB 0.040 32.525 32.500 -0.024 0.000 0.718 125 K HN 0.616 nan 8.250 nan 0.000 0.442 126 R N -0.534 119.962 120.500 -0.007 0.000 2.854 126 R HA 0.235 4.575 4.340 0.001 0.000 0.271 126 R C -0.447 175.838 176.300 -0.025 0.000 0.994 126 R CA -0.656 55.440 56.100 -0.008 0.000 0.945 126 R CB 1.570 31.866 30.300 -0.007 0.000 1.194 126 R HN -0.003 nan 8.270 nan 0.000 0.476 127 D N 0.292 120.685 120.400 -0.012 0.000 2.392 127 D HA 0.022 4.663 4.640 0.001 0.000 0.206 127 D C -0.275 176.002 176.300 -0.038 0.000 1.046 127 D CA 0.855 54.848 54.000 -0.011 0.000 0.865 127 D CB 0.860 41.675 40.800 0.025 0.000 0.969 127 D HN 0.450 nan 8.370 nan 0.000 0.509 128 E N 0.626 120.797 120.200 -0.047 0.000 2.356 128 E HA 0.486 4.836 4.350 0.001 0.000 0.275 128 E C -1.253 175.283 176.600 -0.107 0.000 0.904 128 E CA -0.695 55.664 56.400 -0.069 0.000 0.757 128 E CB 2.155 31.829 29.700 -0.043 0.000 1.232 128 E HN -0.002 nan 8.360 nan 0.000 0.442 129 I N -0.533 119.931 120.570 -0.178 0.000 2.969 129 I HA 0.636 4.807 4.170 0.001 0.000 0.307 129 I C -1.068 174.900 176.117 -0.247 0.000 1.149 129 I CA -0.882 60.218 61.300 -0.333 0.000 1.008 129 I CB 2.233 39.810 38.000 -0.705 0.000 1.232 129 I HN 0.510 nan 8.210 nan 0.000 0.435 130 E N 2.140 122.224 120.200 -0.194 0.000 2.210 130 E HA 0.454 4.804 4.350 0.001 0.000 0.266 130 E C -1.402 175.263 176.600 0.107 0.000 0.883 130 E CA -0.525 55.868 56.400 -0.012 0.000 0.761 130 E CB 2.206 31.937 29.700 0.051 0.000 1.156 130 E HN 0.776 nan 8.360 nan 0.000 0.412 131 T N 2.517 117.171 114.554 0.167 0.000 2.945 131 T HA 0.296 4.647 4.350 0.001 0.000 0.286 131 T C -0.559 174.342 174.700 0.335 0.000 1.025 131 T CA -0.701 61.549 62.100 0.251 0.000 1.039 131 T CB 1.000 70.002 68.868 0.224 0.000 1.068 131 T HN 0.635 nan 8.240 nan 0.000 0.497 132 D N 1.857 122.393 120.400 0.225 0.000 2.506 132 D HA 0.477 5.118 4.640 0.001 0.000 0.272 132 D C -0.410 175.806 176.300 -0.140 0.000 1.214 132 D CA -0.517 53.564 54.000 0.134 0.000 1.067 132 D CB 0.577 41.421 40.800 0.073 0.000 1.117 132 D HN 0.534 nan 8.370 nan 0.000 0.578 133 K N -1.705 118.492 120.400 -0.339 0.000 2.469 133 K HA 0.464 4.784 4.320 0.001 0.000 0.254 133 K C -1.389 175.076 176.600 -0.226 0.000 0.939 133 K CA -0.712 55.265 56.287 -0.517 0.000 0.812 133 K CB 1.949 33.769 32.500 -1.134 0.000 1.301 133 K HN 0.508 nan 8.250 nan 0.000 0.433 134 T N 1.630 116.094 114.554 -0.149 0.000 2.837 134 T HA 0.285 4.636 4.350 0.001 0.000 0.285 134 T C -0.639 174.095 174.700 0.057 0.000 0.984 134 T CA -0.603 61.492 62.100 -0.008 0.000 1.049 134 T CB 1.332 70.244 68.868 0.073 0.000 0.947 134 T HN 0.216 nan 8.240 nan 0.000 0.472 135 V N 3.572 123.526 119.914 0.067 0.000 2.304 135 V HA 0.463 4.584 4.120 0.001 0.000 0.269 135 V C 1.123 177.242 176.094 0.041 0.000 1.036 135 V CA -0.644 61.690 62.300 0.056 0.000 0.840 135 V CB 0.625 32.466 31.823 0.030 0.000 1.036 135 V HN 1.079 nan 8.190 nan 0.000 0.466 136 G N 4.525 113.362 108.800 0.061 0.000 2.683 136 G HA2 0.388 4.348 3.960 0.001 0.000 0.260 136 G HA3 0.388 4.348 3.960 0.001 0.000 0.260 136 G C -0.019 174.779 174.900 -0.171 0.000 1.238 136 G CA -0.644 44.353 45.100 -0.171 0.000 0.934 136 G HN 0.608 nan 8.290 nan 0.000 0.534 137 I N 0.793 121.201 120.570 -0.269 0.000 2.496 137 I HA 0.236 4.406 4.170 0.001 0.000 0.285 137 I C 0.194 176.307 176.117 -0.007 0.000 1.080 137 I CA 0.360 61.569 61.300 -0.152 0.000 1.404 137 I CB 0.947 38.773 38.000 -0.290 0.000 1.403 137 I HN 0.430 nan 8.210 nan 0.000 0.539 138 D N 2.549 122.952 120.400 0.005 0.000 3.182 138 D HA 0.140 4.780 4.640 0.001 0.000 0.352 138 D C -0.940 175.366 176.300 0.010 0.000 1.421 138 D CA -0.221 53.788 54.000 0.016 0.000 0.912 138 D CB 1.428 42.231 40.800 0.005 0.000 1.461 138 D HN 0.480 nan 8.370 nan 0.000 0.548 139 T N -0.713 113.844 114.554 0.005 0.000 2.918 139 T HA 0.270 4.621 4.350 0.001 0.000 0.302 139 T C 1.831 176.532 174.700 0.002 0.000 1.045 139 T CA -0.432 61.670 62.100 0.004 0.000 1.114 139 T CB 0.970 69.839 68.868 0.002 0.000 0.965 139 T HN 0.142 nan 8.240 nan 0.000 0.540 140 V N 2.086 122.001 119.914 0.001 0.000 2.370 140 V HA -0.197 3.923 4.120 0.001 0.000 0.252 140 V C 2.858 178.950 176.094 -0.003 0.000 1.068 140 V CA 2.080 64.379 62.300 -0.003 0.000 1.061 140 V CB -0.846 30.975 31.823 -0.003 0.000 0.656 140 V HN 0.904 nan 8.190 nan 0.000 0.455 141 E N 0.268 120.467 120.200 -0.001 0.000 2.038 141 E HA -0.221 4.129 4.350 0.001 0.000 0.195 141 E C 2.086 178.689 176.600 0.004 0.000 1.000 141 E CA 1.528 57.928 56.400 0.001 0.000 0.803 141 E CB -0.472 29.229 29.700 0.002 0.000 0.750 141 E HN 0.637 nan 8.360 nan 0.000 0.448 142 N N 0.820 119.524 118.700 0.006 0.000 2.270 142 N HA -0.077 4.663 4.740 0.001 0.000 0.181 142 N C 1.890 177.407 175.510 0.012 0.000 1.016 142 N CA 0.572 53.628 53.050 0.011 0.000 0.870 142 N CB -0.244 38.250 38.487 0.011 0.000 0.979 142 N HN 0.155 nan 8.380 nan 0.000 0.431 143 R N 0.531 121.034 120.500 0.005 0.000 2.083 143 R HA -0.051 4.289 4.340 0.001 0.000 0.237 143 R C 2.142 178.446 176.300 0.006 0.000 1.137 143 R CA 1.088 57.190 56.100 0.002 0.000 0.951 143 R CB -0.465 29.830 30.300 -0.008 0.000 0.851 143 R HN 0.027 nan 8.270 nan 0.000 0.434 144 V N 1.400 121.315 119.914 0.001 0.000 2.515 144 V HA -0.246 3.875 4.120 0.001 0.000 0.250 144 V C 2.233 178.337 176.094 0.017 0.000 1.058 144 V CA 1.732 64.032 62.300 0.000 0.000 1.064 144 V CB -0.444 31.374 31.823 -0.009 0.000 0.675 144 V HN 0.229 nan 8.190 nan 0.000 0.461 145 K N 1.643 122.055 120.400 0.021 0.000 1.991 145 K HA -0.234 4.087 4.320 0.001 0.000 0.212 145 K C 2.179 178.806 176.600 0.045 0.000 1.049 145 K CA 2.264 58.570 56.287 0.031 0.000 0.932 145 K CB -0.458 32.058 32.500 0.027 0.000 0.717 145 K HN 0.726 nan 8.250 nan 0.000 0.441 146 E N -0.307 119.919 120.200 0.043 0.000 2.150 146 E HA -0.146 4.204 4.350 0.001 0.000 0.193 146 E C 1.922 178.563 176.600 0.068 0.000 0.985 146 E CA 1.028 57.459 56.400 0.052 0.000 0.814 146 E CB -0.368 29.358 29.700 0.044 0.000 0.752 146 E HN 0.306 nan 8.360 nan 0.000 0.466 147 A N 2.295 125.154 122.820 0.064 0.000 1.865 147 A HA -0.236 4.084 4.320 0.001 0.000 0.217 147 A C 2.142 179.810 177.584 0.139 0.000 1.191 147 A CA 2.008 54.099 52.037 0.090 0.000 0.623 147 A CB -0.452 18.581 19.000 0.054 0.000 0.826 147 A HN 0.194 nan 8.150 nan 0.000 0.444 148 K N -0.311 120.155 120.400 0.109 0.000 2.063 148 K HA -0.175 4.145 4.320 0.001 0.000 0.208 148 K C 2.223 178.934 176.600 0.185 0.000 1.048 148 K CA 1.653 58.027 56.287 0.145 0.000 0.928 148 K CB -0.173 32.381 32.500 0.089 0.000 0.713 148 K HN 0.536 nan 8.250 nan 0.000 0.442 149 K N 1.393 121.873 120.400 0.135 0.000 2.026 149 K HA -0.139 4.182 4.320 0.001 0.000 0.208 149 K C 2.039 178.740 176.600 0.169 0.000 1.048 149 K CA 1.331 57.694 56.287 0.127 0.000 0.929 149 K CB -0.071 32.483 32.500 0.091 0.000 0.713 149 K HN 0.069 nan 8.250 nan 0.000 0.439 150 I N 0.381 121.060 120.570 0.181 0.000 2.226 150 I HA -0.255 3.916 4.170 0.001 0.000 0.245 150 I C 2.259 178.585 176.117 0.349 0.000 1.100 150 I CA 1.030 62.474 61.300 0.240 0.000 1.374 150 I CB -0.285 37.786 38.000 0.118 0.000 1.057 150 I HN 0.166 nan 8.210 nan 0.000 0.413 151 F N 1.750 121.795 119.950 0.158 0.000 2.102 151 F HA -0.248 4.279 4.527 0.001 0.000 0.298 151 F C 2.565 178.428 175.800 0.105 0.000 1.105 151 F CA 1.988 60.070 58.000 0.136 0.000 1.239 151 F CB -0.325 38.736 39.000 0.101 0.000 0.991 151 F HN 0.047 nan 8.300 nan 0.000 0.474 152 E N 0.048 120.361 120.200 0.187 0.000 2.209 152 E HA -0.251 4.100 4.350 0.001 0.000 0.196 152 E C 1.773 178.367 176.600 -0.009 0.000 0.993 152 E CA 1.487 57.927 56.400 0.067 0.000 0.819 152 E CB -0.201 29.567 29.700 0.112 0.000 0.745 152 E HN 0.587 nan 8.360 nan 0.000 0.477 153 E N -1.446 118.784 120.200 0.050 0.000 2.482 153 E HA -0.010 4.341 4.350 0.001 0.000 0.196 153 E C 1.067 177.569 176.600 -0.163 0.000 1.047 153 E CA 0.383 56.793 56.400 0.016 0.000 0.869 153 E CB 0.362 30.178 29.700 0.193 0.000 0.836 153 E HN 0.487 nan 8.360 nan 0.000 0.520 154 G N 0.673 109.340 108.800 -0.220 0.000 2.218 154 G HA2 -0.234 3.726 3.960 0.001 0.000 0.216 154 G HA3 -0.234 3.726 3.960 0.001 0.000 0.216 154 G C 0.004 174.689 174.900 -0.358 0.000 0.994 154 G CA -0.535 44.357 45.100 -0.346 0.000 0.637 154 G HN 0.148 nan 8.290 nan 0.000 0.505 155 F N 1.465 121.348 119.950 -0.112 0.000 2.538 155 F HA 0.511 5.039 4.527 0.001 0.000 0.371 155 F C 1.672 177.453 175.800 -0.030 0.000 1.087 155 F CA 0.018 57.995 58.000 -0.037 0.000 1.250 155 F CB 0.821 39.835 39.000 0.023 0.000 1.110 155 F HN -0.121 nan 8.300 nan 0.000 0.570 156 R N 1.952 122.546 120.500 0.157 0.000 2.437 156 R HA 0.268 4.609 4.340 0.001 0.000 0.257 156 R C -1.017 175.361 176.300 0.130 0.000 0.927 156 R CA 0.121 56.298 56.100 0.130 0.000 1.078 156 R CB 0.398 30.730 30.300 0.054 0.000 1.161 156 R HN 0.320 nan 8.270 nan 0.000 0.529 157 V N 2.186 122.207 119.914 0.178 0.000 2.482 157 V HA 0.477 4.598 4.120 0.001 0.000 0.295 157 V C -0.229 175.928 176.094 0.105 0.000 1.026 157 V CA -0.683 61.684 62.300 0.112 0.000 0.856 157 V CB 2.471 34.418 31.823 0.207 0.000 1.001 157 V HN -0.025 nan 8.190 nan 0.000 0.424 158 I N 4.397 124.999 120.570 0.054 0.000 2.389 158 I HA 0.480 4.650 4.170 0.001 0.000 0.288 158 I C -0.103 176.064 176.117 0.083 0.000 0.999 158 I CA -0.631 60.729 61.300 0.099 0.000 1.129 158 I CB 1.933 40.063 38.000 0.216 0.000 1.288 158 I HN 0.510 nan 8.210 nan 0.000 0.444 159 K N 7.358 127.775 120.400 0.029 0.000 2.201 159 K HA 0.628 4.948 4.320 0.001 0.000 0.278 159 K C -1.132 175.486 176.600 0.030 0.000 1.027 159 K CA -0.391 55.904 56.287 0.013 0.000 0.909 159 K CB 0.994 33.489 32.500 -0.008 0.000 1.062 159 K HN 0.546 nan 8.250 nan 0.000 0.465 160 I N 4.689 125.271 120.570 0.020 0.000 2.389 160 I HA 0.266 4.437 4.170 0.001 0.000 0.288 160 I C -0.176 175.916 176.117 -0.041 0.000 0.999 160 I CA -1.081 60.218 61.300 -0.001 0.000 1.129 160 I CB 1.656 39.654 38.000 -0.003 0.000 1.288 160 I HN 0.377 nan 8.210 nan 0.000 0.444 161 K N 5.904 126.257 120.400 -0.077 0.000 2.205 161 K HA 0.637 4.958 4.320 0.001 0.000 0.279 161 K C -0.208 176.280 176.600 -0.187 0.000 1.027 161 K CA -0.232 55.962 56.287 -0.154 0.000 0.932 161 K CB 2.107 34.466 32.500 -0.236 0.000 1.032 161 K HN 0.570 nan 8.250 nan 0.000 0.466 162 V N -2.636 117.127 119.914 -0.252 0.000 3.065 162 V HA 0.843 4.964 4.120 0.001 0.000 0.312 162 V C 0.541 176.377 176.094 -0.429 0.000 1.412 162 V CA -0.031 62.098 62.300 -0.285 0.000 1.039 162 V CB 1.285 32.923 31.823 -0.309 0.000 1.077 162 V HN 0.784 nan 8.190 nan 0.000 0.473 163 G N -0.662 107.819 108.800 -0.532 0.000 2.255 163 G HA2 -0.158 3.802 3.960 0.001 0.000 0.196 163 G HA3 -0.158 3.802 3.960 0.001 0.000 0.196 163 G C 0.376 175.090 174.900 -0.310 0.000 0.998 163 G CA 0.507 45.157 45.100 -0.750 0.000 0.656 163 G HN 0.887 nan 8.290 nan 0.000 0.490 164 E N -0.360 119.752 120.200 -0.148 0.000 2.415 164 E HA 0.130 4.480 4.350 0.001 0.000 0.197 164 E C 0.368 176.994 176.600 0.044 0.000 1.007 164 E CA 0.106 56.479 56.400 -0.045 0.000 0.890 164 E CB 0.400 30.070 29.700 -0.050 0.000 0.891 164 E HN 0.221 nan 8.360 nan 0.000 0.496 165 N N 0.845 119.601 118.700 0.092 0.000 2.793 165 N HA 0.005 4.746 4.740 0.001 0.000 0.251 165 N C 0.146 175.754 175.510 0.165 0.000 1.308 165 N CA -0.075 53.042 53.050 0.111 0.000 0.781 165 N CB 1.120 39.646 38.487 0.064 0.000 1.439 165 N HN 0.001 nan 8.380 nan 0.000 0.562 166 L N 4.299 125.639 121.223 0.195 0.000 2.010 166 L HA -0.183 4.158 4.340 0.001 0.000 0.219 166 L C 1.917 178.864 176.870 0.128 0.000 1.077 166 L CA 2.146 57.065 54.840 0.132 0.000 0.773 166 L CB -0.273 41.767 42.059 -0.032 0.000 0.892 166 L HN 0.506 nan 8.230 nan 0.000 0.436 167 K N -0.723 119.724 120.400 0.078 0.000 2.009 167 K HA -0.209 4.111 4.320 0.001 0.000 0.210 167 K C 2.039 178.681 176.600 0.069 0.000 1.049 167 K CA 2.034 58.356 56.287 0.059 0.000 0.929 167 K CB -0.315 32.206 32.500 0.035 0.000 0.714 167 K HN 0.496 nan 8.250 nan 0.000 0.440 168 E N 0.623 120.864 120.200 0.068 0.000 2.150 168 E HA -0.162 4.189 4.350 0.001 0.000 0.193 168 E C 1.596 178.244 176.600 0.080 0.000 0.985 168 E CA 0.889 57.323 56.400 0.057 0.000 0.814 168 E CB 0.060 29.786 29.700 0.042 0.000 0.752 168 E HN 0.263 nan 8.360 nan 0.000 0.466 169 D N 0.696 121.176 120.400 0.133 0.000 2.097 169 D HA -0.130 4.511 4.640 0.001 0.000 0.197 169 D C 2.004 178.473 176.300 0.282 0.000 0.984 169 D CA 0.841 54.955 54.000 0.190 0.000 0.826 169 D CB -0.178 40.765 40.800 0.239 0.000 0.973 169 D HN 0.190 nan 8.370 nan 0.000 0.460 170 I N 1.090 121.833 120.570 0.288 0.000 2.208 170 I HA -0.245 3.926 4.170 0.001 0.000 0.245 170 I C 2.510 178.648 176.117 0.034 0.000 1.097 170 I CA 1.124 62.504 61.300 0.134 0.000 1.363 170 I CB -0.194 37.826 38.000 0.032 0.000 1.051 170 I HN 0.028 nan 8.210 nan 0.000 0.413 171 E N 1.179 121.401 120.200 0.037 0.000 2.051 171 E HA -0.265 4.086 4.350 0.001 0.000 0.192 171 E C 2.301 178.896 176.600 -0.009 0.000 0.991 171 E CA 1.414 57.816 56.400 0.002 0.000 0.799 171 E CB -0.054 29.652 29.700 0.009 0.000 0.748 171 E HN 0.484 nan 8.360 nan 0.000 0.449 172 A N 0.571 123.399 122.820 0.014 0.000 1.908 172 A HA -0.166 4.155 4.320 0.001 0.000 0.218 172 A C 2.427 179.986 177.584 -0.041 0.000 1.181 172 A CA 1.615 53.648 52.037 -0.006 0.000 0.627 172 A CB -0.781 18.225 19.000 0.009 0.000 0.818 172 A HN 0.241 nan 8.150 nan 0.000 0.445 173 V N -0.038 119.860 119.914 -0.026 0.000 2.343 173 V HA -0.279 3.841 4.120 0.001 0.000 0.247 173 V C 2.544 178.520 176.094 -0.197 0.000 1.051 173 V CA 2.383 64.614 62.300 -0.115 0.000 1.036 173 V CB -0.680 31.108 31.823 -0.059 0.000 0.654 173 V HN 0.787 nan 8.190 nan 0.000 0.451 174 E N -0.152 119.964 120.200 -0.141 0.000 2.031 174 E HA -0.241 4.109 4.350 0.001 0.000 0.193 174 E C 2.252 178.774 176.600 -0.131 0.000 0.994 174 E CA 1.315 57.629 56.400 -0.143 0.000 0.800 174 E CB -0.037 29.603 29.700 -0.101 0.000 0.752 174 E HN 0.536 nan 8.360 nan 0.000 0.447 175 E N 0.542 120.685 120.200 -0.096 0.000 2.118 175 E HA -0.188 4.163 4.350 0.001 0.000 0.195 175 E C 2.215 178.757 176.600 -0.096 0.000 0.992 175 E CA 0.909 57.261 56.400 -0.079 0.000 0.804 175 E CB -0.223 29.446 29.700 -0.052 0.000 0.741 175 E HN 0.479 nan 8.360 nan 0.000 0.458 176 I N 0.820 121.315 120.570 -0.125 0.000 2.252 176 I HA -0.225 3.946 4.170 0.001 0.000 0.245 176 I C 2.457 178.464 176.117 -0.182 0.000 1.102 176 I CA 0.933 62.153 61.300 -0.134 0.000 1.385 176 I CB -0.333 37.577 38.000 -0.150 0.000 1.064 176 I HN -0.005 nan 8.210 nan 0.000 0.414 177 A N 1.136 123.778 122.820 -0.297 0.000 1.902 177 A HA -0.239 4.081 4.320 0.001 0.000 0.217 177 A C 2.264 179.780 177.584 -0.114 0.000 1.181 177 A CA 1.731 53.603 52.037 -0.274 0.000 0.623 177 A CB -0.473 18.324 19.000 -0.339 0.000 0.818 177 A HN 0.328 nan 8.150 nan 0.000 0.443 178 K N -0.294 120.037 120.400 -0.116 0.000 2.103 178 K HA -0.109 4.212 4.320 0.001 0.000 0.207 178 K C 1.405 177.946 176.600 -0.098 0.000 1.048 178 K CA 1.660 57.894 56.287 -0.087 0.000 0.930 178 K CB -0.333 32.123 32.500 -0.073 0.000 0.716 178 K HN 0.558 nan 8.250 nan 0.000 0.444 179 V N -1.697 118.148 119.914 -0.115 0.000 3.444 179 V HA 0.140 4.261 4.120 0.001 0.000 0.308 179 V C 0.631 176.548 176.094 -0.295 0.000 1.371 179 V CA 0.515 62.731 62.300 -0.139 0.000 1.141 179 V CB -0.134 31.642 31.823 -0.078 0.000 1.037 179 V HN 0.266 nan 8.190 nan 0.000 0.433 180 T N -2.695 111.642 114.554 -0.362 0.000 3.516 180 T HA 0.362 4.712 4.350 0.001 0.000 0.300 180 T C 0.355 174.699 174.700 -0.593 0.000 0.995 180 T CA -0.504 61.114 62.100 -0.803 0.000 0.982 180 T CB -0.228 68.445 68.868 -0.325 0.000 1.199 180 T HN 0.412 nan 8.240 nan 0.000 0.481 181 R N 0.964 121.263 120.500 -0.335 0.000 2.523 181 R HA 0.356 4.697 4.340 0.001 0.000 0.281 181 R C 1.504 177.781 176.300 -0.037 0.000 0.969 181 R CA 1.657 57.691 56.100 -0.109 0.000 1.093 181 R CB -0.078 30.189 30.300 -0.056 0.000 0.917 181 R HN 0.715 nan 8.270 nan 0.000 0.408 182 G N 0.709 109.534 108.800 0.042 0.000 2.238 182 G HA2 -0.242 3.718 3.960 0.001 0.000 0.217 182 G HA3 -0.242 3.718 3.960 0.001 0.000 0.217 182 G C 0.055 175.026 174.900 0.119 0.000 0.996 182 G CA -0.135 45.040 45.100 0.124 0.000 0.632 182 G HN 0.861 nan 8.290 nan 0.000 0.503 183 A N 0.203 123.049 122.820 0.044 0.000 2.279 183 A HA 0.791 5.112 4.320 0.001 0.000 0.303 183 A C 0.252 177.499 177.584 -0.561 0.000 1.108 183 A CA -0.096 51.881 52.037 -0.099 0.000 0.830 183 A CB 0.778 19.784 19.000 0.010 0.000 1.106 183 A HN 0.304 nan 8.150 nan 0.000 0.493 184 K N -0.075 120.044 120.400 -0.467 0.000 2.118 184 K HA 0.553 4.873 4.320 0.001 0.000 0.254 184 K C -1.746 174.434 176.600 -0.700 0.000 0.961 184 K CA -0.170 55.808 56.287 -0.516 0.000 0.876 184 K CB 1.341 33.773 32.500 -0.112 0.000 1.077 184 K HN 0.634 nan 8.250 nan 0.000 0.440 185 Y N 1.025 121.251 120.300 -0.122 0.000 2.446 185 Y HA 0.474 5.024 4.550 0.001 0.000 0.345 185 Y C -0.070 175.681 175.900 -0.248 0.000 0.984 185 Y CA -0.889 57.118 58.100 -0.155 0.000 1.058 185 Y CB 1.233 39.609 38.460 -0.141 0.000 1.220 185 Y HN 0.264 nan 8.280 nan 0.000 0.455 186 I N 3.443 123.975 120.570 -0.062 0.000 2.418 186 I HA 0.434 4.604 4.170 0.001 0.000 0.287 186 I C -1.124 174.973 176.117 -0.034 0.000 1.008 186 I CA -0.945 60.266 61.300 -0.147 0.000 1.104 186 I CB 1.563 39.430 38.000 -0.221 0.000 1.264 186 I HN 0.286 nan 8.210 nan 0.000 0.438 187 V N 5.067 124.986 119.914 0.008 0.000 2.384 187 V HA 0.335 4.456 4.120 0.001 0.000 0.287 187 V C -0.515 175.629 176.094 0.083 0.000 1.020 187 V CA -0.482 61.854 62.300 0.060 0.000 0.850 187 V CB 1.780 33.681 31.823 0.130 0.000 0.987 187 V HN 0.590 nan 8.190 nan 0.000 0.436 188 D N 3.776 124.170 120.400 -0.008 0.000 2.440 188 D HA 0.554 5.194 4.640 0.001 0.000 0.239 188 D C 0.503 176.714 176.300 -0.148 0.000 1.084 188 D CA -0.349 53.620 54.000 -0.052 0.000 0.843 188 D CB 2.193 42.959 40.800 -0.056 0.000 1.097 188 D HN 0.553 nan 8.370 nan 0.000 0.531 189 A N 3.688 126.388 122.820 -0.200 0.000 2.251 189 A HA 0.079 4.399 4.320 0.001 0.000 0.209 189 A C 0.837 178.210 177.584 -0.353 0.000 1.187 189 A CA -0.105 51.691 52.037 -0.402 0.000 0.823 189 A CB -0.666 17.988 19.000 -0.578 0.000 0.846 189 A HN 0.798 nan 8.150 nan 0.000 0.486 190 N N -0.995 117.567 118.700 -0.229 0.000 2.699 190 N HA -0.254 4.487 4.740 0.001 0.000 0.256 190 N C 0.280 175.679 175.510 -0.184 0.000 0.993 190 N CA 0.880 53.820 53.050 -0.183 0.000 0.759 190 N CB -1.310 37.069 38.487 -0.180 0.000 0.906 190 N HN 0.622 nan 8.380 nan 0.000 0.541 191 M N -4.357 115.136 119.600 -0.179 0.000 2.856 191 M HA -0.255 4.226 4.480 0.001 0.000 0.189 191 M C 1.352 177.561 176.300 -0.151 0.000 0.612 191 M CA 1.198 56.415 55.300 -0.138 0.000 0.673 191 M CB -1.780 30.761 32.600 -0.098 0.000 2.440 191 M HN 0.487 nan 8.290 nan 0.000 0.437 192 G N -0.978 107.664 108.800 -0.262 0.000 2.623 192 G HA2 0.081 4.042 3.960 0.001 0.000 0.214 192 G HA3 0.081 4.042 3.960 0.001 0.000 0.214 192 G C 0.038 174.875 174.900 -0.105 0.000 1.138 192 G CA 0.371 45.322 45.100 -0.248 0.000 0.794 192 G HN 0.424 nan 8.290 nan 0.000 0.535 193 Y N 0.892 121.165 120.300 -0.046 0.000 2.419 193 Y HA 0.488 5.038 4.550 0.001 0.000 0.328 193 Y C 1.037 176.935 175.900 -0.003 0.000 1.162 193 Y CA -1.886 56.207 58.100 -0.012 0.000 1.174 193 Y CB 0.856 39.328 38.460 0.021 0.000 1.228 193 Y HN -0.018 nan 8.280 nan 0.000 0.473 194 T N -1.957 112.708 114.554 0.186 0.000 2.816 194 T HA 0.146 4.496 4.350 0.001 0.000 0.282 194 T C 0.928 175.691 174.700 0.105 0.000 0.993 194 T CA -0.551 61.602 62.100 0.089 0.000 0.994 194 T CB 0.784 69.678 68.868 0.043 0.000 1.025 194 T HN 0.701 nan 8.240 nan 0.000 0.529 195 Q N 0.108 119.942 119.800 0.057 0.000 2.077 195 Q HA -0.154 4.186 4.340 0.001 0.000 0.206 195 Q C 2.270 178.375 176.000 0.175 0.000 0.989 195 Q CA 1.450 57.317 55.803 0.107 0.000 0.853 195 Q CB -0.101 28.598 28.738 -0.066 0.000 0.907 195 Q HN 0.509 nan 8.270 nan 0.000 0.418 196 K N 0.824 121.274 120.400 0.083 0.000 2.097 196 K HA -0.127 4.194 4.320 0.001 0.000 0.205 196 K C 1.824 178.464 176.600 0.066 0.000 1.050 196 K CA 1.235 57.580 56.287 0.097 0.000 0.938 196 K CB -0.129 32.389 32.500 0.030 0.000 0.718 196 K HN 0.385 nan 8.250 nan 0.000 0.442 197 E N 0.745 120.959 120.200 0.024 0.000 2.072 197 E HA -0.102 4.248 4.350 0.001 0.000 0.191 197 E C 2.069 178.589 176.600 -0.135 0.000 0.985 197 E CA 0.953 57.295 56.400 -0.098 0.000 0.801 197 E CB -0.148 29.464 29.700 -0.147 0.000 0.750 197 E HN 0.265 nan 8.360 nan 0.000 0.452 198 A N 1.159 124.023 122.820 0.074 0.000 1.908 198 A HA -0.161 4.159 4.320 0.001 0.000 0.218 198 A C 2.518 180.350 177.584 0.414 0.000 1.181 198 A CA 1.297 53.532 52.037 0.329 0.000 0.627 198 A CB -0.683 18.519 19.000 0.338 0.000 0.818 198 A HN 0.119 nan 8.150 nan 0.000 0.445 199 V N -0.066 120.014 119.914 0.277 0.000 2.307 199 V HA -0.204 3.917 4.120 0.001 0.000 0.245 199 V C 2.604 178.767 176.094 0.114 0.000 1.045 199 V CA 2.307 64.735 62.300 0.214 0.000 1.024 199 V CB -0.674 31.239 31.823 0.150 0.000 0.651 199 V HN 0.712 nan 8.190 nan 0.000 0.449 200 E N 0.389 120.629 120.200 0.067 0.000 2.118 200 E HA -0.262 4.089 4.350 0.001 0.000 0.195 200 E C 1.897 178.500 176.600 0.005 0.000 0.992 200 E CA 1.646 58.051 56.400 0.009 0.000 0.804 200 E CB -0.530 29.160 29.700 -0.016 0.000 0.741 200 E HN 0.525 nan 8.360 nan 0.000 0.458 201 F N 0.695 120.586 119.950 -0.098 0.000 2.095 201 F HA -0.156 4.371 4.527 0.001 0.000 0.298 201 F C 2.086 177.867 175.800 -0.032 0.000 1.104 201 F CA 2.048 59.990 58.000 -0.096 0.000 1.232 201 F CB -0.857 38.080 39.000 -0.106 0.000 0.987 201 F HN 0.106 nan 8.300 nan 0.000 0.475 202 A N 0.599 123.401 122.820 -0.031 0.000 1.902 202 A HA -0.183 4.138 4.320 0.001 0.000 0.217 202 A C 2.339 179.844 177.584 -0.130 0.000 1.181 202 A CA 1.783 53.768 52.037 -0.088 0.000 0.623 202 A CB -0.755 18.275 19.000 0.050 0.000 0.818 202 A HN 0.483 nan 8.150 nan 0.000 0.443 203 R N -0.579 119.852 120.500 -0.114 0.000 2.081 203 R HA -0.060 4.281 4.340 0.001 0.000 0.235 203 R C 2.503 178.784 176.300 -0.032 0.000 1.131 203 R CA 1.189 57.238 56.100 -0.086 0.000 0.960 203 R CB -0.459 29.797 30.300 -0.074 0.000 0.856 203 R HN 0.519 nan 8.270 nan 0.000 0.436 204 A N 0.641 123.402 122.820 -0.099 0.000 1.877 204 A HA -0.119 4.202 4.320 0.001 0.000 0.216 204 A C 2.348 179.857 177.584 -0.123 0.000 1.186 204 A CA 1.439 53.412 52.037 -0.107 0.000 0.620 204 A CB -0.605 18.313 19.000 -0.137 0.000 0.822 204 A HN 0.118 nan 8.150 nan 0.000 0.443 205 V N -1.382 118.395 119.914 -0.228 0.000 2.407 205 V HA -0.279 3.842 4.120 0.001 0.000 0.248 205 V C 2.364 178.488 176.094 0.050 0.000 1.055 205 V CA 2.121 64.307 62.300 -0.191 0.000 1.049 205 V CB -1.020 30.560 31.823 -0.405 0.000 0.662 205 V HN 0.714 nan 8.190 nan 0.000 0.455 206 Y N 0.836 121.171 120.300 0.058 0.000 2.181 206 Y HA -0.222 4.329 4.550 0.002 0.000 0.288 206 Y C 2.672 178.572 175.900 0.000 0.000 1.146 206 Y CA 1.706 59.865 58.100 0.099 0.000 1.164 206 Y CB -0.151 38.212 38.460 -0.161 0.000 0.982 206 Y HN 0.189 nan 8.280 nan 0.000 0.515 207 Q N 0.614 120.428 119.800 0.023 0.000 2.226 207 Q HA -0.159 4.181 4.340 0.001 0.000 0.204 207 Q C 1.521 177.453 176.000 -0.113 0.000 0.975 207 Q CA 1.489 57.257 55.803 -0.057 0.000 0.866 207 Q CB -0.209 28.527 28.738 -0.003 0.000 0.915 207 Q HN 0.534 nan 8.270 nan 0.000 0.440 208 K N -0.688 119.650 120.400 -0.104 0.000 2.458 208 K HA 0.123 4.444 4.320 0.001 0.000 0.194 208 K C 0.768 177.297 176.600 -0.119 0.000 1.024 208 K CA 0.430 56.656 56.287 -0.103 0.000 1.108 208 K CB 0.300 32.741 32.500 -0.098 0.000 0.846 208 K HN 0.290 nan 8.250 nan 0.000 0.518 209 G N 1.702 110.398 108.800 -0.173 0.000 2.148 209 G HA2 -0.275 3.685 3.960 0.001 0.000 0.254 209 G HA3 -0.275 3.685 3.960 0.001 0.000 0.254 209 G C 0.128 174.968 174.900 -0.101 0.000 0.981 209 G CA -0.042 44.954 45.100 -0.173 0.000 0.670 209 G HN 0.270 nan 8.290 nan 0.000 0.528 210 I N 0.520 121.045 120.570 -0.075 0.000 2.440 210 I HA 0.437 4.607 4.170 0.001 0.000 0.294 210 I C -0.066 176.050 176.117 -0.001 0.000 0.995 210 I CA -0.628 60.641 61.300 -0.051 0.000 1.306 210 I CB 1.444 39.361 38.000 -0.138 0.000 1.407 210 I HN 0.083 nan 8.210 nan 0.000 0.501 211 D N 6.187 126.580 120.400 -0.012 0.000 2.278 211 D HA 0.499 5.139 4.640 0.001 0.000 0.245 211 D C -0.863 175.243 176.300 -0.324 0.000 1.052 211 D CA -0.316 53.637 54.000 -0.079 0.000 0.834 211 D CB 1.242 42.094 40.800 0.087 0.000 1.194 211 D HN 0.262 nan 8.370 nan 0.000 0.481 212 I N 3.637 123.632 120.570 -0.958 0.000 2.330 212 I HA 0.338 4.508 4.170 0.001 0.000 0.289 212 I C 1.168 177.085 176.117 -0.332 0.000 1.001 212 I CA -0.696 60.191 61.300 -0.688 0.000 1.193 212 I CB 1.895 39.289 38.000 -1.009 0.000 1.345 212 I HN 0.561 nan 8.210 nan 0.000 0.461 213 A N 6.259 128.953 122.820 -0.211 0.000 1.930 213 A HA 0.095 4.416 4.320 0.001 0.000 0.217 213 A C 0.816 178.283 177.584 -0.195 0.000 1.175 213 A CA 1.108 53.049 52.037 -0.160 0.000 0.627 213 A CB 0.150 18.923 19.000 -0.379 0.000 0.815 213 A HN 0.460 nan 8.150 nan 0.000 0.443 214 V N -0.863 118.878 119.914 -0.289 0.000 2.655 214 V HA 0.273 4.394 4.120 0.001 0.000 0.301 214 V C -1.511 174.568 176.094 -0.025 0.000 1.082 214 V CA -0.677 61.459 62.300 -0.273 0.000 0.899 214 V CB 1.563 33.042 31.823 -0.574 0.000 1.014 214 V HN 0.307 nan 8.190 nan 0.000 0.429 215 Y N 3.957 124.240 120.300 -0.028 0.000 2.595 215 Y HA 0.491 5.042 4.550 0.001 0.000 0.336 215 Y C 0.261 176.184 175.900 0.038 0.000 0.996 215 Y CA -1.239 56.903 58.100 0.070 0.000 1.260 215 Y CB 0.901 39.498 38.460 0.229 0.000 1.108 215 Y HN 0.808 nan 8.280 nan 0.000 0.509 216 E N 3.900 124.157 120.200 0.095 0.000 2.259 216 E HA 0.130 4.481 4.350 0.001 0.000 0.281 216 E C -0.281 176.241 176.600 -0.131 0.000 1.027 216 E CA -0.603 55.773 56.400 -0.040 0.000 0.838 216 E CB 0.691 30.372 29.700 -0.032 0.000 1.066 216 E HN 0.634 nan 8.360 nan 0.000 0.401 217 Q N 4.114 123.839 119.800 -0.124 0.000 2.377 217 Q HA -0.174 4.167 4.340 0.001 0.000 0.368 217 Q C -1.954 173.933 176.000 -0.187 0.000 1.284 217 Q CA 0.571 56.297 55.803 -0.129 0.000 1.172 217 Q CB 0.043 28.731 28.738 -0.083 0.000 1.331 217 Q HN 0.433 nan 8.270 nan 0.000 0.311 218 P HA -0.055 nan 4.420 nan 0.000 0.224 218 P C 0.345 177.596 177.300 -0.081 0.000 1.157 218 P CA 1.246 64.213 63.100 -0.222 0.000 0.799 218 P CB 0.157 31.640 31.700 -0.362 0.000 0.809 219 V N -3.256 116.623 119.914 -0.058 0.000 3.177 219 V HA 0.525 4.646 4.120 0.001 0.000 0.319 219 V C 0.514 176.587 176.094 -0.037 0.000 1.125 219 V CA -1.715 60.576 62.300 -0.015 0.000 1.029 219 V CB 0.872 32.705 31.823 0.018 0.000 1.119 219 V HN -0.208 nan 8.190 nan 0.000 0.452 220 R N 0.530 121.014 120.500 -0.026 0.000 2.758 220 R HA 0.105 4.445 4.340 0.001 0.000 0.263 220 R C 1.899 178.182 176.300 -0.029 0.000 1.010 220 R CA 0.591 56.671 56.100 -0.034 0.000 1.114 220 R CB 0.331 30.614 30.300 -0.028 0.000 0.985 220 R HN 0.910 nan 8.270 nan 0.000 0.439 221 R N 1.342 121.822 120.500 -0.034 0.000 2.105 221 R HA -0.150 4.191 4.340 0.001 0.000 0.239 221 R C 0.679 176.970 176.300 -0.015 0.000 1.135 221 R CA 1.343 57.428 56.100 -0.026 0.000 0.967 221 R CB -0.046 30.236 30.300 -0.031 0.000 0.861 221 R HN 0.533 nan 8.270 nan 0.000 0.442 222 E N 0.950 121.139 120.200 -0.018 0.000 2.481 222 E HA -0.065 4.286 4.350 0.001 0.000 0.195 222 E C -0.223 176.373 176.600 -0.007 0.000 1.047 222 E CA 0.469 56.861 56.400 -0.013 0.000 0.867 222 E CB -0.071 29.618 29.700 -0.018 0.000 0.858 222 E HN 0.328 nan 8.360 nan 0.000 0.513 223 D N 1.155 121.551 120.400 -0.006 0.000 2.619 223 D HA 0.024 4.665 4.640 0.001 0.000 0.224 223 D C 1.164 177.473 176.300 0.015 0.000 1.133 223 D CA -0.146 53.854 54.000 -0.000 0.000 1.017 223 D CB -0.188 40.609 40.800 -0.004 0.000 1.077 223 D HN -0.123 nan 8.370 nan 0.000 0.503 224 I N 0.902 121.483 120.570 0.018 0.000 2.286 224 I HA -0.181 3.990 4.170 0.001 0.000 0.248 224 I C 2.119 178.264 176.117 0.046 0.000 1.115 224 I CA 0.877 62.195 61.300 0.031 0.000 1.392 224 I CB -0.810 37.206 38.000 0.027 0.000 1.065 224 I HN 0.483 nan 8.210 nan 0.000 0.418 225 E N 1.206 121.428 120.200 0.037 0.000 2.085 225 E HA -0.195 4.156 4.350 0.001 0.000 0.194 225 E C 2.337 178.992 176.600 0.092 0.000 0.994 225 E CA 1.493 57.923 56.400 0.050 0.000 0.801 225 E CB -0.206 29.505 29.700 0.018 0.000 0.743 225 E HN 0.482 nan 8.360 nan 0.000 0.453 226 G N 1.212 110.051 108.800 0.066 0.000 2.402 226 G HA2 -0.220 3.741 3.960 0.001 0.000 0.216 226 G HA3 -0.220 3.741 3.960 0.001 0.000 0.216 226 G C 1.617 176.614 174.900 0.161 0.000 1.162 226 G CA 0.553 45.714 45.100 0.101 0.000 0.777 226 G HN 0.199 nan 8.290 nan 0.000 0.539 227 L N 0.109 121.393 121.223 0.102 0.000 2.012 227 L HA -0.097 4.243 4.340 0.001 0.000 0.210 227 L C 2.844 179.792 176.870 0.130 0.000 1.073 227 L CA 1.714 56.608 54.840 0.089 0.000 0.748 227 L CB -0.312 41.780 42.059 0.056 0.000 0.891 227 L HN 0.234 nan 8.230 nan 0.000 0.431 228 K N -0.236 120.247 120.400 0.137 0.000 2.097 228 K HA -0.239 4.082 4.320 0.001 0.000 0.206 228 K C 2.187 178.909 176.600 0.203 0.000 1.049 228 K CA 1.510 57.885 56.287 0.147 0.000 0.933 228 K CB -0.174 32.394 32.500 0.114 0.000 0.717 228 K HN 0.095 nan 8.250 nan 0.000 0.442 229 F N 0.974 120.977 119.950 0.089 0.000 2.102 229 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 229 F C 1.808 177.741 175.800 0.222 0.000 1.105 229 F CA 1.290 59.372 58.000 0.137 0.000 1.239 229 F CB -0.222 38.849 39.000 0.118 0.000 0.991 229 F HN -0.207 nan 8.300 nan 0.000 0.474 230 V N 1.176 121.289 119.914 0.333 0.000 2.343 230 V HA -0.300 3.821 4.120 0.001 0.000 0.247 230 V C 2.566 178.752 176.094 0.152 0.000 1.051 230 V CA 2.210 64.656 62.300 0.242 0.000 1.036 230 V CB -0.872 31.076 31.823 0.208 0.000 0.654 230 V HN 0.346 nan 8.190 nan 0.000 0.451 231 R N -0.572 120.009 120.500 0.135 0.000 2.091 231 R HA -0.234 4.106 4.340 0.001 0.000 0.238 231 R C 2.256 178.574 176.300 0.030 0.000 1.136 231 R CA 2.168 58.330 56.100 0.103 0.000 0.959 231 R CB -0.446 29.922 30.300 0.113 0.000 0.856 231 R HN 0.445 nan 8.270 nan 0.000 0.437 232 F N 0.492 120.350 119.950 -0.153 0.000 2.186 232 F HA -0.184 4.344 4.527 0.001 0.000 0.299 232 F C 2.138 177.693 175.800 -0.408 0.000 1.090 232 F CA 1.652 59.467 58.000 -0.308 0.000 1.307 232 F CB 0.040 38.769 39.000 -0.453 0.000 1.019 232 F HN 0.164 nan 8.300 nan 0.000 0.489 233 H N -2.035 116.963 119.070 -0.120 0.000 2.547 233 H HA 0.168 4.725 4.556 0.001 0.000 0.272 233 H C 1.088 176.300 175.328 -0.193 0.000 0.971 233 H CA 0.638 56.574 56.048 -0.187 0.000 1.245 233 H CB -0.180 29.442 29.762 -0.232 0.000 1.440 233 H HN 0.052 nan 8.280 nan 0.000 0.540 234 S N 3.040 118.731 115.700 -0.015 0.000 2.528 234 S HA 0.067 4.538 4.470 0.001 0.000 0.277 234 S C -1.230 173.225 174.600 -0.242 0.000 1.297 234 S CA -1.264 56.899 58.200 -0.061 0.000 1.052 234 S CB 1.203 64.514 63.200 0.184 0.000 0.917 234 S HN 0.138 nan 8.310 nan 0.000 0.492 235 P HA 0.147 nan 4.420 nan 0.000 0.241 235 P C -0.495 176.565 177.300 -0.400 0.000 1.191 235 P CA 0.268 62.977 63.100 -0.651 0.000 0.771 235 P CB 0.002 30.990 31.700 -1.186 0.000 0.929 236 F N 1.027 120.999 119.950 0.037 0.000 2.458 236 F HA 0.506 5.034 4.527 0.002 0.000 0.330 236 F C -2.178 173.718 175.800 0.160 0.000 1.082 236 F CA -3.781 54.282 58.000 0.105 0.000 0.995 236 F CB -0.346 38.714 39.000 0.100 0.000 1.170 236 F HN -0.334 nan 8.300 nan 0.000 0.478 237 P HA 0.118 nan 4.420 nan 0.000 0.267 237 P C -0.771 176.726 177.300 0.327 0.000 1.205 237 P CA 0.008 63.312 63.100 0.340 0.000 0.765 237 P CB 0.567 32.536 31.700 0.448 0.000 0.828 238 V N 3.181 123.262 119.914 0.279 0.000 2.472 238 V HA 0.643 4.763 4.120 0.001 0.000 0.290 238 V C 0.438 176.643 176.094 0.185 0.000 1.037 238 V CA -0.479 61.941 62.300 0.199 0.000 0.908 238 V CB 1.224 33.125 31.823 0.130 0.000 0.985 238 V HN 0.635 nan 8.190 nan 0.000 0.454 239 A N 3.633 126.517 122.820 0.106 0.000 2.355 239 A HA 0.943 5.264 4.320 0.001 0.000 0.324 239 A C -0.128 177.491 177.584 0.058 0.000 1.117 239 A CA -0.454 51.658 52.037 0.125 0.000 0.785 239 A CB 1.545 20.592 19.000 0.080 0.000 1.254 239 A HN 1.247 nan 8.150 nan 0.000 0.453 240 A N 0.682 123.551 122.820 0.082 0.000 2.305 240 A HA 0.630 4.951 4.320 0.001 0.000 0.322 240 A C 0.062 177.671 177.584 0.041 0.000 1.187 240 A CA -0.095 51.969 52.037 0.045 0.000 0.825 240 A CB 0.844 19.877 19.000 0.055 0.000 1.164 240 A HN 0.886 nan 8.150 nan 0.000 0.498 241 D N 0.802 121.209 120.400 0.011 0.000 3.054 241 D HA 0.025 4.666 4.640 0.001 0.000 0.209 241 D C 1.225 177.524 176.300 -0.002 0.000 1.527 241 D CA 0.427 54.430 54.000 0.005 0.000 1.427 241 D CB -0.147 40.645 40.800 -0.014 0.000 1.059 241 D HN 0.380 nan 8.370 nan 0.000 0.243 242 E N 0.381 120.571 120.200 -0.017 0.000 2.171 242 E HA -0.054 4.297 4.350 0.001 0.000 0.197 242 E C 2.021 178.616 176.600 -0.009 0.000 0.997 242 E CA 1.209 57.597 56.400 -0.020 0.000 0.810 242 E CB -0.218 29.461 29.700 -0.035 0.000 0.738 242 E HN 0.097 nan 8.360 nan 0.000 0.467 243 S N -0.488 115.210 115.700 -0.003 0.000 2.515 243 S HA 0.108 4.579 4.470 0.001 0.000 0.231 243 S C 0.700 175.312 174.600 0.021 0.000 0.987 243 S CA 0.566 58.770 58.200 0.007 0.000 0.936 243 S CB 0.258 63.464 63.200 0.010 0.000 0.766 243 S HN 0.284 nan 8.310 nan 0.000 0.528 244 A N 1.131 123.965 122.820 0.024 0.000 2.644 244 A HA 0.566 4.886 4.320 0.001 0.000 0.343 244 A C 0.766 178.367 177.584 0.029 0.000 1.324 244 A CA -0.678 51.380 52.037 0.035 0.000 0.846 244 A CB 0.422 19.450 19.000 0.047 0.000 1.128 244 A HN 0.292 nan 8.150 nan 0.000 0.484 245 R N 0.345 120.864 120.500 0.032 0.000 2.164 245 R HA 0.128 4.469 4.340 0.001 0.000 0.198 245 R C 0.944 177.268 176.300 0.041 0.000 1.028 245 R CA 1.307 57.425 56.100 0.031 0.000 1.083 245 R CB 0.252 30.572 30.300 0.033 0.000 1.026 245 R HN 0.703 nan 8.270 nan 0.000 0.514 246 T N -1.319 113.271 114.554 0.059 0.000 2.938 246 T HA 0.209 4.559 4.350 0.001 0.000 0.285 246 T C 0.854 175.566 174.700 0.020 0.000 1.028 246 T CA -0.948 61.192 62.100 0.067 0.000 1.005 246 T CB 2.042 71.004 68.868 0.156 0.000 1.157 246 T HN 0.116 nan 8.240 nan 0.000 0.550 247 K N -0.295 120.058 120.400 -0.079 0.000 2.283 247 K HA -0.007 4.314 4.320 0.001 0.000 0.202 247 K C 1.339 177.800 176.600 -0.231 0.000 1.048 247 K CA 1.106 57.277 56.287 -0.194 0.000 0.948 247 K CB -0.496 31.811 32.500 -0.323 0.000 0.742 247 K HN 0.476 nan 8.250 nan 0.000 0.458 248 F N 2.740 122.693 119.950 0.004 0.000 2.234 248 F HA -0.046 4.482 4.527 0.001 0.000 0.296 248 F C 1.919 177.717 175.800 -0.003 0.000 1.089 248 F CA 0.983 58.980 58.000 -0.006 0.000 1.343 248 F CB -0.296 38.688 39.000 -0.026 0.000 1.040 248 F HN 0.004 nan 8.300 nan 0.000 0.498 249 D N 0.167 120.664 120.400 0.162 0.000 2.097 249 D HA -0.135 4.506 4.640 0.001 0.000 0.195 249 D C 2.546 178.886 176.300 0.066 0.000 0.989 249 D CA 1.294 55.351 54.000 0.095 0.000 0.827 249 D CB -0.572 40.269 40.800 0.069 0.000 0.966 249 D HN 0.092 nan 8.370 nan 0.000 0.456 250 V N 0.987 120.929 119.914 0.047 0.000 2.427 250 V HA -0.229 3.891 4.120 0.001 0.000 0.248 250 V C 2.337 178.449 176.094 0.030 0.000 1.051 250 V CA 1.188 63.508 62.300 0.034 0.000 1.048 250 V CB -0.350 31.485 31.823 0.021 0.000 0.666 250 V HN 0.123 nan 8.190 nan 0.000 0.456 251 M N 0.022 119.637 119.600 0.026 0.000 2.159 251 M HA -0.122 4.359 4.480 0.001 0.000 0.263 251 M C 2.172 178.500 176.300 0.048 0.000 1.063 251 M CA 1.729 57.048 55.300 0.030 0.000 1.110 251 M CB -0.721 31.900 32.600 0.035 0.000 1.374 251 M HN 0.173 nan 8.290 nan 0.000 0.411 252 R N -0.418 120.120 120.500 0.063 0.000 2.075 252 R HA -0.106 4.235 4.340 0.001 0.000 0.232 252 R C 2.060 178.386 176.300 0.044 0.000 1.126 252 R CA 1.503 57.636 56.100 0.055 0.000 0.963 252 R CB -0.436 29.898 30.300 0.058 0.000 0.858 252 R HN 0.433 nan 8.270 nan 0.000 0.435 253 L N 0.224 121.474 121.223 0.045 0.000 2.079 253 L HA -0.181 4.160 4.340 0.001 0.000 0.210 253 L C 2.452 179.347 176.870 0.041 0.000 1.081 253 L CA 0.982 55.849 54.840 0.044 0.000 0.752 253 L CB -0.361 41.727 42.059 0.047 0.000 0.896 253 L HN 0.080 nan 8.230 nan 0.000 0.433 254 V N -0.075 119.860 119.914 0.035 0.000 2.307 254 V HA -0.279 3.841 4.120 0.001 0.000 0.245 254 V C 2.436 178.547 176.094 0.029 0.000 1.045 254 V CA 1.780 64.097 62.300 0.029 0.000 1.024 254 V CB -0.449 31.387 31.823 0.021 0.000 0.651 254 V HN 0.423 nan 8.190 nan 0.000 0.449 255 K N -0.280 120.138 120.400 0.030 0.000 2.147 255 K HA -0.134 4.186 4.320 0.001 0.000 0.205 255 K C 1.897 178.513 176.600 0.028 0.000 1.049 255 K CA 1.092 57.395 56.287 0.028 0.000 0.936 255 K CB -0.096 32.422 32.500 0.029 0.000 0.722 255 K HN 0.410 nan 8.250 nan 0.000 0.446 256 E N 0.748 120.967 120.200 0.032 0.000 2.478 256 E HA -0.054 4.297 4.350 0.001 0.000 0.194 256 E C -0.398 176.226 176.600 0.040 0.000 1.045 256 E CA 0.256 56.676 56.400 0.033 0.000 0.868 256 E CB 0.173 29.894 29.700 0.035 0.000 0.885 256 E HN 0.263 nan 8.360 nan 0.000 0.505 257 E N -0.657 119.568 120.200 0.042 0.000 2.389 257 E HA -0.271 4.080 4.350 0.001 0.000 0.243 257 E C 0.702 177.341 176.600 0.065 0.000 1.154 257 E CA 0.311 56.742 56.400 0.050 0.000 0.723 257 E CB -1.298 28.433 29.700 0.052 0.000 1.261 257 E HN 0.315 nan 8.360 nan 0.000 0.390 258 A N -0.044 122.813 122.820 0.062 0.000 1.970 258 A HA 0.197 4.517 4.320 0.001 0.000 0.216 258 A C 1.129 178.763 177.584 0.083 0.000 1.170 258 A CA 1.335 53.415 52.037 0.073 0.000 0.645 258 A CB 0.386 19.423 19.000 0.062 0.000 0.816 258 A HN 0.473 nan 8.150 nan 0.000 0.447 259 V N -4.886 115.076 119.914 0.080 0.000 3.160 259 V HA 0.517 4.637 4.120 0.001 0.000 0.310 259 V C -0.343 175.813 176.094 0.102 0.000 1.181 259 V CA -0.565 61.795 62.300 0.099 0.000 1.047 259 V CB 1.606 33.492 31.823 0.106 0.000 1.068 259 V HN 0.146 nan 8.190 nan 0.000 0.441 260 D N -0.842 119.649 120.400 0.152 0.000 2.338 260 D HA 0.182 4.823 4.640 0.001 0.000 0.208 260 D C -0.542 175.822 176.300 0.107 0.000 0.997 260 D CA 1.503 55.587 54.000 0.140 0.000 0.880 260 D CB 0.649 41.591 40.800 0.237 0.000 0.980 260 D HN 0.597 nan 8.370 nan 0.000 0.509 261 Y N -0.370 119.982 120.300 0.087 0.000 2.576 261 Y HA 0.419 4.969 4.550 0.001 0.000 0.346 261 Y C -0.411 175.539 175.900 0.082 0.000 1.018 261 Y CA -0.898 57.260 58.100 0.097 0.000 1.050 261 Y CB 2.351 40.883 38.460 0.120 0.000 1.280 261 Y HN -0.422 nan 8.280 nan 0.000 0.474 262 V N 2.284 122.374 119.914 0.294 0.000 2.638 262 V HA 0.323 4.444 4.120 0.001 0.000 0.306 262 V C -1.079 175.156 176.094 0.234 0.000 1.052 262 V CA -1.038 61.382 62.300 0.200 0.000 0.885 262 V CB 1.885 33.792 31.823 0.142 0.000 0.999 262 V HN 0.701 nan 8.190 nan 0.000 0.424 263 N N 5.045 123.837 118.700 0.153 0.000 2.485 263 N HA 0.405 5.146 4.740 0.001 0.000 0.243 263 N C -0.699 174.852 175.510 0.068 0.000 0.987 263 N CA -0.251 52.865 53.050 0.110 0.000 0.940 263 N CB 0.575 39.089 38.487 0.045 0.000 1.122 263 N HN 0.617 nan 8.380 nan 0.000 0.509 264 I N 2.772 123.393 120.570 0.085 0.000 2.441 264 I HA 0.162 4.333 4.170 0.001 0.000 0.287 264 I C 0.420 176.480 176.117 -0.095 0.000 1.049 264 I CA -0.124 61.195 61.300 0.032 0.000 1.381 264 I CB 0.692 38.781 38.000 0.150 0.000 1.409 264 I HN 0.255 nan 8.210 nan 0.000 0.523 265 K N 6.537 126.879 120.400 -0.096 0.000 2.507 265 K HA 0.370 4.691 4.320 0.001 0.000 0.252 265 K C 0.468 176.981 176.600 -0.145 0.000 0.943 265 K CA -0.657 55.553 56.287 -0.128 0.000 0.808 265 K CB 2.319 34.771 32.500 -0.080 0.000 1.142 265 K HN 0.538 nan 8.250 nan 0.000 0.426 266 L N 1.866 122.966 121.223 -0.205 0.000 2.127 266 L HA -0.183 4.158 4.340 0.001 0.000 0.211 266 L C 1.811 178.613 176.870 -0.114 0.000 1.089 266 L CA 1.112 55.829 54.840 -0.205 0.000 0.757 266 L CB -0.270 41.648 42.059 -0.235 0.000 0.899 266 L HN 0.698 nan 8.230 nan 0.000 0.434 267 M N -0.563 118.984 119.600 -0.089 0.000 2.549 267 M HA -0.124 4.356 4.480 0.001 0.000 0.260 267 M C 1.842 178.129 176.300 -0.021 0.000 1.076 267 M CA 1.466 56.740 55.300 -0.044 0.000 1.090 267 M CB -0.715 31.865 32.600 -0.033 0.000 1.418 267 M HN 0.238 nan 8.290 nan 0.000 0.486 268 K N -1.174 119.207 120.400 -0.032 0.000 2.262 268 K HA 0.131 4.451 4.320 0.001 0.000 0.200 268 K C 1.835 178.435 176.600 -0.000 0.000 1.058 268 K CA 0.688 56.969 56.287 -0.009 0.000 0.974 268 K CB 0.454 32.947 32.500 -0.012 0.000 0.910 268 K HN 0.123 nan 8.250 nan 0.000 0.484 269 S N -0.172 115.511 115.700 -0.029 0.000 2.497 269 S HA 0.212 4.682 4.470 0.001 0.000 0.218 269 S C 0.525 175.101 174.600 -0.039 0.000 1.023 269 S CA 0.245 58.431 58.200 -0.023 0.000 0.913 269 S CB 1.014 64.192 63.200 -0.037 0.000 0.800 269 S HN 0.538 nan 8.310 nan 0.000 0.505 270 G N 1.945 110.701 108.800 -0.073 0.000 2.795 270 G HA2 -0.173 3.788 3.960 0.001 0.000 0.664 270 G HA3 -0.173 3.788 3.960 0.001 0.000 0.664 270 G C 0.269 175.085 174.900 -0.141 0.000 1.381 270 G CA -0.332 44.709 45.100 -0.098 0.000 0.853 270 G HN 0.112 nan 8.290 nan 0.000 0.545 271 I N 1.286 121.749 120.570 -0.178 0.000 2.286 271 I HA -0.137 4.034 4.170 0.001 0.000 0.245 271 I C 3.182 179.307 176.117 0.014 0.000 1.104 271 I CA 2.543 63.800 61.300 -0.072 0.000 1.397 271 I CB -1.726 36.253 38.000 -0.035 0.000 1.072 271 I HN 0.865 nan 8.210 nan 0.000 0.417 272 S N 1.464 117.064 115.700 -0.168 0.000 2.359 272 S HA -0.257 4.214 4.470 0.001 0.000 0.222 272 S C 1.657 176.313 174.600 0.093 0.000 1.038 272 S CA 1.876 60.113 58.200 0.061 0.000 1.051 272 S CB -0.927 62.285 63.200 0.019 0.000 0.944 272 S HN 0.350 nan 8.310 nan 0.000 0.433 273 D N 2.343 122.758 120.400 0.026 0.000 2.178 273 D HA 0.183 4.823 4.640 0.001 0.000 0.202 273 D C 2.226 178.550 176.300 0.040 0.000 0.974 273 D CA 1.190 55.198 54.000 0.014 0.000 0.841 273 D CB -0.516 40.283 40.800 -0.002 0.000 0.953 273 D HN 0.557 nan 8.370 nan 0.000 0.478 274 A N 0.263 123.102 122.820 0.032 0.000 1.902 274 A HA -0.136 4.185 4.320 0.001 0.000 0.217 274 A C 2.144 179.908 177.584 0.300 0.000 1.181 274 A CA 0.951 53.017 52.037 0.049 0.000 0.623 274 A CB -0.737 18.087 19.000 -0.295 0.000 0.818 274 A HN 0.220 nan 8.150 nan 0.000 0.443 275 L N -0.954 120.488 121.223 0.366 0.000 2.093 275 L HA -0.167 4.174 4.340 0.001 0.000 0.208 275 L C 3.072 180.051 176.870 0.181 0.000 1.085 275 L CA 0.934 55.984 54.840 0.349 0.000 0.755 275 L CB -0.490 41.763 42.059 0.324 0.000 0.904 275 L HN 0.447 nan 8.230 nan 0.000 0.435 276 A N 0.349 123.242 122.820 0.121 0.000 1.898 276 A HA -0.156 4.165 4.320 0.001 0.000 0.216 276 A C 2.198 179.801 177.584 0.031 0.000 1.181 276 A CA 1.346 53.408 52.037 0.043 0.000 0.620 276 A CB -0.600 18.386 19.000 -0.024 0.000 0.819 276 A HN 0.336 nan 8.150 nan 0.000 0.442 277 I N -0.436 120.165 120.570 0.052 0.000 2.286 277 I HA -0.220 3.950 4.170 0.001 0.000 0.248 277 I C 2.328 178.481 176.117 0.059 0.000 1.115 277 I CA 1.004 62.335 61.300 0.051 0.000 1.392 277 I CB -0.332 37.712 38.000 0.073 0.000 1.065 277 I HN 0.149 nan 8.210 nan 0.000 0.418 278 V N 0.668 120.639 119.914 0.094 0.000 2.287 278 V HA -0.253 3.868 4.120 0.001 0.000 0.248 278 V C 2.527 178.615 176.094 -0.011 0.000 1.053 278 V CA 1.800 64.117 62.300 0.029 0.000 1.027 278 V CB -0.567 31.278 31.823 0.036 0.000 0.646 278 V HN 0.404 nan 8.190 nan 0.000 0.447 279 E N -0.171 120.033 120.200 0.008 0.000 2.106 279 E HA -0.140 4.210 4.350 0.001 0.000 0.192 279 E C 2.139 178.731 176.600 -0.013 0.000 0.984 279 E CA 1.265 57.660 56.400 -0.007 0.000 0.806 279 E CB -0.275 29.428 29.700 0.004 0.000 0.750 279 E HN 0.586 nan 8.360 nan 0.000 0.458 280 I N 1.062 121.627 120.570 -0.009 0.000 2.202 280 I HA -0.243 3.928 4.170 0.001 0.000 0.242 280 I C 2.492 178.600 176.117 -0.015 0.000 1.091 280 I CA 1.079 62.371 61.300 -0.013 0.000 1.368 280 I CB -0.355 37.636 38.000 -0.015 0.000 1.058 280 I HN -0.006 nan 8.210 nan 0.000 0.410 281 A N 0.668 123.478 122.820 -0.016 0.000 1.902 281 A HA -0.210 4.111 4.320 0.001 0.000 0.217 281 A C 2.114 179.670 177.584 -0.047 0.000 1.181 281 A CA 1.607 53.627 52.037 -0.029 0.000 0.623 281 A CB -0.603 18.380 19.000 -0.030 0.000 0.818 281 A HN 0.485 nan 8.150 nan 0.000 0.443 282 E N 0.126 120.294 120.200 -0.053 0.000 2.478 282 E HA -0.006 4.345 4.350 0.001 0.000 0.198 282 E C 1.069 177.645 176.600 -0.040 0.000 1.046 282 E CA 0.778 57.144 56.400 -0.057 0.000 0.870 282 E CB -0.021 29.640 29.700 -0.065 0.000 0.818 282 E HN 0.522 nan 8.360 nan 0.000 0.527 283 S N -0.084 115.598 115.700 -0.030 0.000 2.539 283 S HA 0.023 4.494 4.470 0.001 0.000 0.221 283 S C 1.222 175.811 174.600 -0.018 0.000 0.987 283 S CA 0.062 58.249 58.200 -0.022 0.000 0.929 283 S CB 0.648 63.838 63.200 -0.016 0.000 0.832 283 S HN 0.219 nan 8.310 nan 0.000 0.492 284 S N -0.290 115.397 115.700 -0.021 0.000 2.960 284 S HA 0.490 4.961 4.470 0.001 0.000 0.256 284 S C 1.130 175.718 174.600 -0.021 0.000 1.017 284 S CA 0.262 58.452 58.200 -0.015 0.000 1.144 284 S CB 0.339 63.534 63.200 -0.008 0.000 1.109 284 S HN 0.625 nan 8.310 nan 0.000 0.638 285 G N 1.101 109.881 108.800 -0.034 0.000 2.148 285 G HA2 -0.232 3.729 3.960 0.001 0.000 0.254 285 G HA3 -0.232 3.729 3.960 0.001 0.000 0.254 285 G C -0.194 174.667 174.900 -0.065 0.000 0.981 285 G CA 0.294 45.368 45.100 -0.044 0.000 0.670 285 G HN 0.585 nan 8.290 nan 0.000 0.528 286 L N 0.814 121.996 121.223 -0.069 0.000 2.349 286 L HA 0.582 4.923 4.340 0.001 0.000 0.275 286 L C 0.655 177.418 176.870 -0.178 0.000 1.115 286 L CA -0.441 54.342 54.840 -0.094 0.000 0.820 286 L CB 0.850 42.883 42.059 -0.043 0.000 1.135 286 L HN 0.026 nan 8.230 nan 0.000 0.445 287 K N 4.332 124.517 120.400 -0.358 0.000 2.090 287 K HA 0.640 4.961 4.320 0.001 0.000 0.249 287 K C -0.947 175.427 176.600 -0.377 0.000 0.995 287 K CA -0.549 55.391 56.287 -0.578 0.000 0.914 287 K CB 1.418 33.116 32.500 -1.337 0.000 1.057 287 K HN 0.499 nan 8.250 nan 0.000 0.462 288 L N 1.576 122.747 121.223 -0.087 0.000 2.393 288 L HA 0.578 4.919 4.340 0.001 0.000 0.260 288 L C -0.286 176.952 176.870 0.613 0.000 1.002 288 L CA -0.962 54.062 54.840 0.307 0.000 0.818 288 L CB 1.991 44.158 42.059 0.180 0.000 1.369 288 L HN 0.633 nan 8.230 nan 0.000 0.412 289 M N 1.662 121.627 119.600 0.608 0.000 2.593 289 M HA 0.702 5.183 4.480 0.001 0.000 0.290 289 M C -1.743 174.578 176.300 0.035 0.000 1.244 289 M CA -0.643 54.870 55.300 0.355 0.000 0.857 289 M CB 3.034 35.777 32.600 0.239 0.000 1.738 289 M HN 0.554 nan 8.290 nan 0.000 0.461 290 I N 1.350 121.679 120.570 -0.402 0.000 2.498 290 I HA 0.866 5.037 4.170 0.001 0.000 0.290 290 I C -0.626 175.321 176.117 -0.284 0.000 1.032 290 I CA -0.252 60.675 61.300 -0.622 0.000 1.073 290 I CB 1.989 39.160 38.000 -1.382 0.000 1.251 290 I HN 0.988 nan 8.210 nan 0.000 0.426 291 G N 5.115 113.795 108.800 -0.200 0.000 3.209 291 G HA2 0.750 4.711 3.960 0.001 0.000 0.236 291 G HA3 0.750 4.711 3.960 0.001 0.000 0.236 291 G C -1.128 173.700 174.900 -0.120 0.000 1.329 291 G CA -0.303 44.726 45.100 -0.119 0.000 1.015 291 G HN 0.931 nan 8.290 nan 0.000 0.571 292 C N -2.767 116.482 119.300 -0.084 0.000 3.336 292 C HA 0.826 5.287 4.460 0.001 0.000 0.339 292 C C 0.480 175.441 174.990 -0.049 0.000 1.468 292 C CA -0.749 58.220 59.018 -0.081 0.000 1.287 292 C CB 0.912 28.602 27.740 -0.084 0.000 1.682 292 C HN 0.629 nan 8.230 nan 0.000 0.451 293 M N 1.014 120.592 119.600 -0.037 0.000 2.586 293 M HA 0.386 4.866 4.480 0.001 0.000 0.150 293 M C 1.401 177.712 176.300 0.019 0.000 1.550 293 M CA 1.250 56.551 55.300 0.001 0.000 1.553 293 M CB -0.959 31.649 32.600 0.014 0.000 0.785 293 M HN 1.075 nan 8.290 nan 0.000 0.609 294 G N 0.780 109.604 108.800 0.039 0.000 4.144 294 G HA2 0.360 4.321 3.960 0.001 0.000 0.297 294 G HA3 0.360 4.321 3.960 0.001 0.000 0.297 294 G C -0.535 174.351 174.900 -0.023 0.000 1.090 294 G CA -0.194 44.950 45.100 0.072 0.000 0.870 294 G HN 0.339 nan 8.290 nan 0.000 0.532 295 E N 1.156 121.318 120.200 -0.063 0.000 2.415 295 E HA 0.324 4.674 4.350 0.001 0.000 0.262 295 E C 1.086 177.559 176.600 -0.213 0.000 1.038 295 E CA 0.164 56.481 56.400 -0.137 0.000 0.921 295 E CB 0.907 30.519 29.700 -0.147 0.000 0.950 295 E HN 0.395 nan 8.360 nan 0.000 0.438 296 S N 0.781 116.254 115.700 -0.379 0.000 2.646 296 S HA 0.138 4.609 4.470 0.001 0.000 0.273 296 S C 1.286 175.720 174.600 -0.277 0.000 1.168 296 S CA -0.110 57.770 58.200 -0.534 0.000 1.013 296 S CB 0.976 63.472 63.200 -1.174 0.000 1.098 296 S HN 0.542 nan 8.310 nan 0.000 0.544 297 S N 0.095 115.667 115.700 -0.214 0.000 2.399 297 S HA -0.130 4.341 4.470 0.001 0.000 0.231 297 S C 1.814 176.242 174.600 -0.288 0.000 1.022 297 S CA 1.082 59.156 58.200 -0.210 0.000 0.983 297 S CB -1.012 62.010 63.200 -0.297 0.000 0.803 297 S HN 0.660 nan 8.310 nan 0.000 0.480 298 L N 1.614 122.676 121.223 -0.270 0.000 2.141 298 L HA 0.150 4.491 4.340 0.001 0.000 0.209 298 L C 2.458 179.224 176.870 -0.173 0.000 1.094 298 L CA 1.440 56.160 54.840 -0.199 0.000 0.763 298 L CB -0.846 41.125 42.059 -0.146 0.000 0.908 298 L HN 0.454 nan 8.230 nan 0.000 0.437 299 G N -0.362 108.319 108.800 -0.198 0.000 2.403 299 G HA2 -0.247 3.714 3.960 0.001 0.000 0.216 299 G HA3 -0.247 3.714 3.960 0.001 0.000 0.216 299 G C 1.453 176.200 174.900 -0.256 0.000 1.154 299 G CA 0.690 45.666 45.100 -0.207 0.000 0.784 299 G HN 0.343 nan 8.290 nan 0.000 0.538 300 I N 1.394 121.810 120.570 -0.258 0.000 2.493 300 I HA -0.076 4.095 4.170 0.001 0.000 0.254 300 I C 2.239 178.185 176.117 -0.284 0.000 1.160 300 I CA 0.857 61.970 61.300 -0.312 0.000 1.445 300 I CB -0.237 37.445 38.000 -0.531 0.000 1.086 300 I HN 0.199 nan 8.210 nan 0.000 0.433 301 N N 0.269 118.893 118.700 -0.128 0.000 2.205 301 N HA -0.261 4.479 4.740 0.001 0.000 0.186 301 N C 1.802 177.201 175.510 -0.184 0.000 1.015 301 N CA 1.641 54.717 53.050 0.043 0.000 0.862 301 N CB -0.050 38.546 38.487 0.181 0.000 0.986 301 N HN 0.492 nan 8.380 nan 0.000 0.429 302 Q N -0.637 118.807 119.800 -0.594 0.000 2.030 302 Q HA -0.079 4.261 4.340 0.001 0.000 0.204 302 Q C 2.046 177.845 176.000 -0.335 0.000 0.986 302 Q CA 1.867 56.989 55.803 -1.134 0.000 0.843 302 Q CB -0.148 27.940 28.738 -1.082 0.000 0.904 302 Q HN 0.335 nan 8.270 nan 0.000 0.420 303 S N 0.240 115.790 115.700 -0.250 0.000 2.383 303 S HA -0.085 4.385 4.470 0.001 0.000 0.227 303 S C 2.149 176.722 174.600 -0.045 0.000 1.026 303 S CA 0.865 58.997 58.200 -0.114 0.000 0.981 303 S CB -0.118 62.968 63.200 -0.191 0.000 0.818 303 S HN 0.125 nan 8.310 nan 0.000 0.472 304 V N 1.745 121.533 119.914 -0.210 0.000 2.343 304 V HA -0.189 3.932 4.120 0.001 0.000 0.247 304 V C 2.269 178.258 176.094 -0.176 0.000 1.051 304 V CA 1.626 63.727 62.300 -0.332 0.000 1.036 304 V CB -0.682 30.635 31.823 -0.843 0.000 0.654 304 V HN 0.564 nan 8.190 nan 0.000 0.451 305 H N -1.727 117.346 119.070 0.004 0.000 2.389 305 H HA -0.137 4.419 4.556 0.001 0.000 0.299 305 H C 2.176 177.604 175.328 0.167 0.000 1.081 305 H CA 2.029 58.146 56.048 0.116 0.000 1.345 305 H CB -0.121 29.821 29.762 0.299 0.000 1.393 305 H HN 0.486 nan 8.280 nan 0.000 0.520 306 F N 1.143 121.227 119.950 0.224 0.000 2.146 306 F HA -0.120 4.407 4.527 0.001 0.000 0.298 306 F C 2.622 178.574 175.800 0.254 0.000 1.096 306 F CA 1.231 59.370 58.000 0.231 0.000 1.275 306 F CB -0.147 38.983 39.000 0.217 0.000 1.008 306 F HN 0.077 nan 8.300 nan 0.000 0.480 307 A N 0.256 123.340 122.820 0.440 0.000 1.930 307 A HA -0.090 4.231 4.320 0.001 0.000 0.217 307 A C 2.225 179.946 177.584 0.230 0.000 1.175 307 A CA 1.556 53.893 52.037 0.500 0.000 0.627 307 A CB -1.025 18.232 19.000 0.428 0.000 0.815 307 A HN 0.477 nan 8.150 nan 0.000 0.443 308 L N -0.918 120.332 121.223 0.045 0.000 2.044 308 L HA -0.066 4.275 4.340 0.001 0.000 0.205 308 L C 2.875 179.707 176.870 -0.063 0.000 1.075 308 L CA 1.102 55.908 54.840 -0.056 0.000 0.747 308 L CB -0.822 41.130 42.059 -0.179 0.000 0.903 308 L HN 0.476 nan 8.230 nan 0.000 0.435 309 G N -0.308 108.448 108.800 -0.074 0.000 2.421 309 G HA2 -0.283 3.678 3.960 0.001 0.000 0.216 309 G HA3 -0.283 3.678 3.960 0.001 0.000 0.216 309 G C 1.699 176.527 174.900 -0.120 0.000 1.171 309 G CA 1.398 46.439 45.100 -0.097 0.000 0.775 309 G HN 0.444 nan 8.290 nan 0.000 0.543 310 T N -2.156 112.281 114.554 -0.196 0.000 2.942 310 T HA 0.281 4.631 4.350 0.001 0.000 0.265 310 T C 2.130 176.744 174.700 -0.144 0.000 1.062 310 T CA 1.145 63.109 62.100 -0.228 0.000 1.139 310 T CB -0.414 68.210 68.868 -0.406 0.000 0.883 310 T HN 1.407 nan 8.240 nan 0.000 0.468 311 G N 1.300 110.064 108.800 -0.059 0.000 2.233 311 G HA2 -0.199 3.762 3.960 0.001 0.000 0.270 311 G HA3 -0.199 3.762 3.960 0.001 0.000 0.270 311 G C 0.939 175.781 174.900 -0.096 0.000 1.011 311 G CA 0.317 45.409 45.100 -0.012 0.000 0.762 311 G HN 1.197 nan 8.290 nan 0.000 0.511 312 A N -1.182 121.462 122.820 -0.294 0.000 2.206 312 A HA 0.592 4.913 4.320 0.001 0.000 0.211 312 A C 0.603 177.802 177.584 -0.642 0.000 1.158 312 A CA 0.472 52.191 52.037 -0.530 0.000 0.761 312 A CB -0.032 18.534 19.000 -0.723 0.000 0.801 312 A HN 0.530 nan 8.150 nan 0.000 0.473 313 F N -0.557 119.399 119.950 0.011 0.000 2.420 313 F HA 0.408 4.935 4.527 0.001 0.000 0.342 313 F C 1.220 176.911 175.800 -0.182 0.000 1.113 313 F CA -0.947 56.989 58.000 -0.105 0.000 1.059 313 F CB 1.088 39.919 39.000 -0.281 0.000 1.128 313 F HN -0.001 nan 8.300 nan 0.000 0.475 314 E N 2.032 122.258 120.200 0.043 0.000 2.072 314 E HA -0.004 4.346 4.350 0.001 0.000 0.190 314 E C -0.272 176.037 176.600 -0.484 0.000 0.982 314 E CA 1.179 57.482 56.400 -0.161 0.000 0.803 314 E CB 0.129 29.841 29.700 0.020 0.000 0.755 314 E HN 0.378 nan 8.360 nan 0.000 0.453 315 F N -0.812 119.144 119.950 0.010 0.000 2.588 315 F HA 0.341 4.869 4.527 0.001 0.000 0.314 315 F C -0.424 175.196 175.800 -0.301 0.000 1.069 315 F CA -0.868 57.106 58.000 -0.042 0.000 0.931 315 F CB 1.505 40.510 39.000 0.008 0.000 1.260 315 F HN -0.177 nan 8.300 nan 0.000 0.465 316 H N -0.212 119.005 119.070 0.244 0.000 2.658 316 H HA 0.345 4.902 4.556 0.001 0.000 0.337 316 H C -1.374 173.996 175.328 0.069 0.000 1.009 316 H CA -0.901 55.196 56.048 0.082 0.000 1.231 316 H CB 1.643 31.430 29.762 0.042 0.000 1.508 316 H HN 0.364 nan 8.280 nan 0.000 0.517 317 D N 3.978 124.427 120.400 0.082 0.000 2.551 317 D HA 0.187 4.828 4.640 0.001 0.000 0.294 317 D C -0.872 175.432 176.300 0.007 0.000 1.201 317 D CA -0.336 53.687 54.000 0.039 0.000 0.941 317 D CB 0.006 40.803 40.800 -0.004 0.000 0.995 317 D HN 0.485 nan 8.370 nan 0.000 0.502 318 L N 2.533 123.782 121.223 0.044 0.000 2.709 318 L HA 0.371 4.712 4.340 0.001 0.000 0.236 318 L C 0.183 177.142 176.870 0.147 0.000 1.266 318 L CA -0.394 54.462 54.840 0.026 0.000 0.987 318 L CB 0.805 42.843 42.059 -0.035 0.000 1.306 318 L HN 0.144 nan 8.230 nan 0.000 0.467 319 D N -1.514 118.942 120.400 0.093 0.000 2.479 319 D HA -0.048 4.593 4.640 0.001 0.000 0.218 319 D C 1.464 177.801 176.300 0.061 0.000 1.177 319 D CA 0.442 54.490 54.000 0.079 0.000 0.830 319 D CB 0.383 41.127 40.800 -0.093 0.000 1.014 319 D HN 0.311 nan 8.370 nan 0.000 0.503 320 S N 1.237 117.004 115.700 0.112 0.000 2.382 320 S HA -0.274 4.196 4.470 0.001 0.000 0.228 320 S C 1.963 176.643 174.600 0.132 0.000 1.027 320 S CA 1.310 59.548 58.200 0.065 0.000 0.991 320 S CB -1.094 62.121 63.200 0.026 0.000 0.823 320 S HN 0.530 nan 8.310 nan 0.000 0.469 321 H N 1.774 120.827 119.070 -0.027 0.000 2.495 321 H HA 0.206 4.763 4.556 0.001 0.000 0.287 321 H C 1.884 177.233 175.328 0.035 0.000 1.033 321 H CA 0.946 56.980 56.048 -0.024 0.000 1.307 321 H CB -0.834 28.936 29.762 0.013 0.000 1.401 321 H HN 0.444 nan 8.280 nan 0.000 0.555 322 L N 0.007 121.009 121.223 -0.370 0.000 2.313 322 L HA 0.067 4.408 4.340 0.001 0.000 0.214 322 L C 1.948 178.768 176.870 -0.083 0.000 1.119 322 L CA 0.619 55.292 54.840 -0.278 0.000 0.809 322 L CB -0.223 41.679 42.059 -0.261 0.000 0.933 322 L HN 0.158 nan 8.230 nan 0.000 0.449 323 M N -0.057 119.524 119.600 -0.031 0.000 2.530 323 M HA 0.205 4.686 4.480 0.001 0.000 0.231 323 M C 0.013 176.414 176.300 0.168 0.000 1.180 323 M CA 0.331 55.659 55.300 0.048 0.000 0.985 323 M CB 0.133 32.723 32.600 -0.017 0.000 1.623 323 M HN 0.134 nan 8.290 nan 0.000 0.475 329 F N 6.997 126.927 119.950 -0.033 0.000 2.590 329 F HA 0.363 4.891 4.527 0.001 0.000 0.389 329 F C 1.264 177.016 175.800 -0.081 0.000 1.049 329 F CA 0.799 58.759 58.000 -0.066 0.000 1.199 329 F CB 0.585 39.522 39.000 -0.106 0.000 1.058 329 F HN 0.599 nan 8.300 nan 0.000 0.556 330 R N 3.567 123.709 120.500 -0.597 0.000 2.565 330 R HA 0.241 4.582 4.340 0.001 0.000 0.347 330 R C 0.664 176.605 176.300 -0.598 0.000 1.010 330 R CA -0.110 55.720 56.100 -0.450 0.000 1.126 330 R CB 0.561 30.707 30.300 -0.256 0.000 1.331 330 R HN 0.750 nan 8.270 nan 0.000 0.552 331 G N 0.720 108.771 108.800 -1.249 0.000 2.504 331 G HA2 0.170 4.131 3.960 0.001 0.000 0.288 331 G HA3 0.170 4.131 3.960 0.001 0.000 0.288 331 G C -0.205 174.468 174.900 -0.378 0.000 1.182 331 G CA -0.508 44.109 45.100 -0.806 0.000 0.894 331 G HN 0.073 nan 8.290 nan 0.000 0.521 332 K N 0.689 121.144 120.400 0.092 0.000 3.016 332 K HA 0.317 4.637 4.320 0.001 0.000 0.226 332 K C -1.043 175.826 176.600 0.449 0.000 1.245 332 K CA -0.177 56.261 56.287 0.251 0.000 1.174 332 K CB 0.002 32.684 32.500 0.304 0.000 1.572 332 K HN 0.461 nan 8.250 nan 0.000 0.462 333 F N -2.490 117.632 119.950 0.286 0.000 2.779 333 F HA 0.527 5.055 4.527 0.001 0.000 0.316 333 F C -1.298 174.643 175.800 0.236 0.000 1.164 333 F CA -1.562 56.551 58.000 0.189 0.000 0.924 333 F CB 0.825 39.862 39.000 0.060 0.000 1.348 333 F HN -0.221 nan 8.300 nan 0.000 0.467 334 I N 2.167 122.911 120.570 0.290 0.000 2.321 334 I HA 0.321 4.492 4.170 0.001 0.000 0.291 334 I C -0.821 175.383 176.117 0.146 0.000 0.998 334 I CA -0.618 60.715 61.300 0.055 0.000 1.227 334 I CB 1.602 39.625 38.000 0.037 0.000 1.368 334 I HN 0.568 nan 8.210 nan 0.000 0.466 335 Q N 5.412 125.129 119.800 -0.138 0.000 2.360 335 Q HA 0.212 4.553 4.340 0.001 0.000 0.254 335 Q C -1.069 174.880 176.000 -0.084 0.000 0.975 335 Q CA -0.261 55.549 55.803 0.012 0.000 0.912 335 Q CB 0.904 29.590 28.738 -0.087 0.000 1.212 335 Q HN 0.504 nan 8.270 nan 0.000 0.452 336 D N 3.920 124.303 120.400 -0.028 0.000 2.432 336 D HA 0.513 5.154 4.640 0.001 0.000 0.265 336 D C 0.562 176.804 176.300 -0.096 0.000 1.160 336 D CA 0.620 54.577 54.000 -0.072 0.000 0.911 336 D CB 0.022 40.787 40.800 -0.058 0.000 1.052 336 D HN 0.708 nan 8.370 nan 0.000 0.508 337 G N 4.460 113.185 108.800 -0.124 0.000 2.583 337 G HA2 -0.280 3.680 3.960 0.001 0.000 0.292 337 G HA3 -0.280 3.680 3.960 0.001 0.000 0.292 337 G C -1.340 173.404 174.900 -0.261 0.000 1.203 337 G CA 0.023 44.989 45.100 -0.223 0.000 0.987 337 G HN 0.489 nan 8.290 nan 0.000 0.554 338 P HA 0.104 nan 4.420 nan 0.000 0.245 338 P C 0.554 177.825 177.300 -0.049 0.000 1.212 338 P CA 0.619 63.515 63.100 -0.341 0.000 0.774 338 P CB 0.124 31.465 31.700 -0.599 0.000 0.999 339 R N -0.119 120.339 120.500 -0.069 0.000 2.540 339 R HA 0.665 5.005 4.340 0.001 0.000 0.287 339 R C 0.009 176.319 176.300 0.016 0.000 0.980 339 R CA -0.722 55.358 56.100 -0.034 0.000 0.966 339 R CB 1.066 31.333 30.300 -0.055 0.000 1.106 339 R HN -0.024 nan 8.270 nan 0.000 0.480 340 M N 1.450 121.040 119.600 -0.016 0.000 2.393 340 M HA 0.471 4.952 4.480 0.001 0.000 0.316 340 M C -0.470 175.820 176.300 -0.017 0.000 1.087 340 M CA -0.293 55.018 55.300 0.019 0.000 0.937 340 M CB 2.434 34.922 32.600 -0.186 0.000 1.668 340 M HN 0.431 nan 8.290 nan 0.000 0.438 341 R N 1.078 121.622 120.500 0.075 0.000 2.799 341 R HA 0.809 5.150 4.340 0.001 0.000 0.270 341 R C -1.716 174.622 176.300 0.063 0.000 1.010 341 R CA -0.827 55.290 56.100 0.028 0.000 0.916 341 R CB 2.114 32.432 30.300 0.031 0.000 1.228 341 R HN 0.596 nan 8.270 nan 0.000 0.469 342 V N 2.293 122.214 119.914 0.011 0.000 2.785 342 V HA 0.427 4.548 4.120 0.001 0.000 0.300 342 V C -0.348 175.804 176.094 0.096 0.000 1.062 342 V CA -0.179 62.136 62.300 0.024 0.000 1.029 342 V CB 1.541 33.330 31.823 -0.057 0.000 1.024 342 V HN 0.790 nan 8.190 nan 0.000 0.477 343 K N 0.000 120.483 120.400 0.138 0.000 2.780 343 K HA 0.000 4.321 4.320 0.001 0.000 0.191 343 K CA 0.000 56.365 56.287 0.130 0.000 0.838 343 K CB 0.000 32.576 32.500 0.127 0.000 1.064 343 K HN 0.000 nan 8.250 nan 0.000 0.543