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 1gr1_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVPVNLYRPN APFIGKVISN EPLVKEGGIG IVQHIKFDLT GGNLKYIEGQ DATA SEQUENCE SIGIIPPGVD KNGKPEKLRL YSIASTRHGD DVDDKTISLC VRQLEYKHPE DATA SEQUENCE SGETVYGVCS TYLTHIEPGS EVKITGPVGK KMLLPDDPEA NVIMLATGTG DATA SEQUENCE IAPMRTYLWR MFKDAERAAN PEYQFKGFSW LVFGVPTTPN ILYKEELEEI DATA SEQUENCE QQKYPDNFRL TYAISREQKN PQGGRMYIQD RVAEHADQLW QLIKNQKTHT DATA SEQUENCE YICGLRGMEE GIDAALSAAA AKEGVTWSDY QKDLKKAGRW HVETY 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.286 176.300 -0.023 0.000 2.045 9 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 9 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 10 V N 4.178 124.083 119.914 -0.016 0.000 2.485 10 V HA 0.293 4.413 4.120 -0.001 0.000 0.287 10 V C -1.863 174.225 176.094 -0.010 0.000 1.022 10 V CA -0.614 61.678 62.300 -0.014 0.000 1.067 10 V CB 0.492 32.314 31.823 -0.002 0.000 0.967 10 V HN 0.176 nan 8.190 nan 0.000 0.479 11 P HA 0.351 nan 4.420 nan 0.000 0.276 11 P C -0.878 176.431 177.300 0.015 0.000 1.235 11 P CA 0.053 63.152 63.100 -0.001 0.000 0.772 11 P CB 1.251 32.953 31.700 0.003 0.000 0.871 12 V N -0.919 119.000 119.914 0.007 0.000 2.932 12 V HA 0.462 4.582 4.120 -0.001 0.000 0.307 12 V C -0.008 176.088 176.094 0.003 0.000 1.147 12 V CA -1.170 61.137 62.300 0.012 0.000 0.951 12 V CB 1.629 33.458 31.823 0.009 0.000 1.031 12 V HN 0.568 nan 8.190 nan 0.000 0.426 13 N N 1.585 120.293 118.700 0.014 0.000 2.707 13 N HA -0.195 4.544 4.740 -0.001 0.000 0.253 13 N C 0.704 176.197 175.510 -0.028 0.000 0.998 13 N CA 1.084 54.140 53.050 0.009 0.000 0.751 13 N CB -0.708 37.779 38.487 0.000 0.000 0.920 13 N HN 0.845 nan 8.380 nan 0.000 0.539 14 L N -1.632 119.572 121.223 -0.033 0.000 2.275 14 L HA -0.056 4.284 4.340 -0.001 0.000 0.215 14 L C 0.217 176.847 176.870 -0.400 0.000 1.119 14 L CA 1.209 55.945 54.840 -0.173 0.000 0.790 14 L CB -0.073 41.917 42.059 -0.116 0.000 0.919 14 L HN 0.226 nan 8.230 nan 0.000 0.443 15 Y N -0.858 119.449 120.300 0.011 0.000 2.442 15 Y HA 0.506 5.056 4.550 0.000 0.000 0.344 15 Y C -0.051 175.861 175.900 0.020 0.000 0.976 15 Y CA -1.014 57.105 58.100 0.031 0.000 1.040 15 Y CB 1.407 39.908 38.460 0.069 0.000 1.228 15 Y HN -0.159 nan 8.280 nan 0.000 0.451 16 R N 3.151 123.745 120.500 0.156 0.000 2.892 16 R HA 0.395 4.734 4.340 -0.001 0.000 0.265 16 R C -2.126 174.225 176.300 0.086 0.000 1.025 16 R CA -2.104 54.047 56.100 0.086 0.000 0.982 16 R CB 1.464 31.789 30.300 0.041 0.000 1.185 16 R HN 0.299 nan 8.270 nan 0.000 0.484 17 P HA -0.146 nan 4.420 nan 0.000 0.226 17 P C 0.286 177.604 177.300 0.030 0.000 1.153 17 P CA 1.175 64.296 63.100 0.035 0.000 0.777 17 P CB 0.110 31.820 31.700 0.017 0.000 0.794 18 N N 0.613 119.332 118.700 0.032 0.000 2.457 18 N HA -0.005 4.734 4.740 -0.001 0.000 0.180 18 N C 0.453 175.986 175.510 0.038 0.000 1.050 18 N CA 0.501 53.567 53.050 0.026 0.000 0.906 18 N CB 0.048 38.547 38.487 0.020 0.000 0.968 18 N HN -0.037 nan 8.380 nan 0.000 0.445 19 A N 1.349 124.209 122.820 0.066 0.000 3.156 19 A HA 0.397 4.716 4.320 -0.001 0.000 0.311 19 A C -2.808 174.885 177.584 0.181 0.000 1.129 19 A CA -0.973 51.123 52.037 0.098 0.000 0.809 19 A CB 1.003 20.060 19.000 0.095 0.000 1.257 19 A HN 0.111 nan 8.150 nan 0.000 0.491 20 P HA 0.392 nan 4.420 nan 0.000 0.278 20 P C -0.422 176.897 177.300 0.031 0.000 1.258 20 P CA -0.523 62.651 63.100 0.123 0.000 0.811 20 P CB 0.769 32.480 31.700 0.019 0.000 1.063 21 F N 2.386 122.100 119.950 -0.394 0.000 2.504 21 F HA 0.150 4.678 4.527 0.002 0.000 0.369 21 F C 0.420 176.027 175.800 -0.322 0.000 1.082 21 F CA -0.727 56.862 58.000 -0.685 0.000 1.216 21 F CB -0.119 38.117 39.000 -1.273 0.000 1.108 21 F HN 0.061 nan 8.300 nan 0.000 0.554 22 I N 7.449 127.437 120.570 -0.970 0.000 2.243 22 I HA 0.166 4.336 4.170 -0.001 0.000 0.297 22 I C 1.006 176.436 176.117 -1.146 0.000 1.161 22 I CA 0.002 60.838 61.300 -0.773 0.000 1.298 22 I CB -0.895 36.858 38.000 -0.412 0.000 1.475 22 I HN 0.647 nan 8.210 nan 0.000 0.561 23 G N 5.423 113.654 108.800 -0.949 0.000 2.588 23 G HA2 0.383 4.343 3.960 -0.001 0.000 0.281 23 G HA3 0.383 4.343 3.960 -0.001 0.000 0.281 23 G C -0.378 174.438 174.900 -0.140 0.000 1.236 23 G CA -0.522 44.299 45.100 -0.464 0.000 0.969 23 G HN 0.486 nan 8.290 nan 0.000 0.504 24 K N -0.571 119.859 120.400 0.051 0.000 2.443 24 K HA 0.411 4.731 4.320 -0.001 0.000 0.252 24 K C -0.784 175.898 176.600 0.137 0.000 0.933 24 K CA -0.648 55.681 56.287 0.071 0.000 0.792 24 K CB 2.450 34.967 32.500 0.029 0.000 1.185 24 K HN 0.244 nan 8.250 nan 0.000 0.425 25 V N 6.130 126.103 119.914 0.099 0.000 2.485 25 V HA -0.012 4.108 4.120 -0.001 0.000 0.287 25 V C 1.515 177.565 176.094 -0.074 0.000 1.022 25 V CA 0.488 62.757 62.300 -0.051 0.000 1.067 25 V CB 0.349 32.099 31.823 -0.121 0.000 0.967 25 V HN 0.788 nan 8.190 nan 0.000 0.479 26 I N 3.261 123.767 120.570 -0.106 0.000 2.296 26 I HA 0.009 4.178 4.170 -0.001 0.000 0.242 26 I C 1.131 177.193 176.117 -0.092 0.000 1.087 26 I CA 1.062 62.321 61.300 -0.068 0.000 1.393 26 I CB 0.170 38.147 38.000 -0.037 0.000 1.093 26 I HN 0.792 nan 8.210 nan 0.000 0.421 27 S N -0.491 115.121 115.700 -0.146 0.000 2.618 27 S HA 0.427 4.897 4.470 -0.001 0.000 0.277 27 S C -0.690 173.802 174.600 -0.180 0.000 1.138 27 S CA -0.804 57.325 58.200 -0.119 0.000 0.844 27 S CB 2.209 65.374 63.200 -0.058 0.000 1.127 27 S HN 0.268 nan 8.310 nan 0.000 0.474 28 N N 0.697 119.318 118.700 -0.132 0.000 2.621 28 N HA 0.233 4.972 4.740 -0.001 0.000 0.271 28 N C -1.596 173.860 175.510 -0.090 0.000 1.181 28 N CA -0.272 52.689 53.050 -0.149 0.000 0.805 28 N CB 0.957 39.339 38.487 -0.175 0.000 1.351 28 N HN 0.806 nan 8.380 nan 0.000 0.539 29 E N 2.558 122.732 120.200 -0.043 0.000 2.195 29 E HA 0.498 4.848 4.350 -0.001 0.000 0.271 29 E C -2.725 173.858 176.600 -0.028 0.000 0.923 29 E CA -2.184 54.203 56.400 -0.022 0.000 0.790 29 E CB 1.969 31.676 29.700 0.011 0.000 1.155 29 E HN 0.254 nan 8.360 nan 0.000 0.402 30 P HA 0.072 nan 4.420 nan 0.000 0.280 30 P C -0.115 177.147 177.300 -0.064 0.000 1.244 30 P CA -0.215 62.851 63.100 -0.057 0.000 0.784 30 P CB 1.328 32.994 31.700 -0.057 0.000 0.913 31 L N 1.895 123.069 121.223 -0.083 0.000 2.537 31 L HA 0.146 4.485 4.340 -0.001 0.000 0.224 31 L C 0.773 177.581 176.870 -0.102 0.000 1.065 31 L CA 0.221 54.976 54.840 -0.141 0.000 0.860 31 L CB 0.251 42.173 42.059 -0.228 0.000 1.086 31 L HN 0.103 nan 8.230 nan 0.000 0.482 32 V N 2.004 121.879 119.914 -0.065 0.000 2.461 32 V HA 0.165 4.285 4.120 -0.001 0.000 0.275 32 V C 0.327 176.398 176.094 -0.038 0.000 1.047 32 V CA -0.519 61.755 62.300 -0.044 0.000 0.955 32 V CB 1.069 32.877 31.823 -0.025 0.000 0.988 32 V HN 0.096 nan 8.190 nan 0.000 0.471 33 K N 3.236 123.615 120.400 -0.035 0.000 2.127 33 K HA 0.316 4.636 4.320 -0.001 0.000 0.240 33 K C 0.373 176.960 176.600 -0.022 0.000 1.024 33 K CA -0.585 55.685 56.287 -0.028 0.000 0.918 33 K CB 0.781 33.265 32.500 -0.026 0.000 1.108 33 K HN 0.875 nan 8.250 nan 0.000 0.485 34 E N -0.421 119.769 120.200 -0.017 0.000 2.415 34 E HA 0.208 4.558 4.350 -0.001 0.000 0.263 34 E C 0.451 177.043 176.600 -0.014 0.000 0.995 34 E CA 0.275 56.667 56.400 -0.013 0.000 0.915 34 E CB -0.089 29.605 29.700 -0.010 0.000 0.951 34 E HN 0.738 nan 8.360 nan 0.000 0.449 35 G N 2.174 110.968 108.800 -0.010 0.000 2.176 35 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.232 35 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.232 35 G C 0.343 175.235 174.900 -0.014 0.000 0.986 35 G CA -0.340 44.753 45.100 -0.011 0.000 0.643 35 G HN 0.945 nan 8.290 nan 0.000 0.522 36 G N -0.667 108.124 108.800 -0.014 0.000 2.491 36 G HA2 0.681 4.641 3.960 -0.001 0.000 0.327 36 G HA3 0.681 4.641 3.960 -0.001 0.000 0.327 36 G C -0.033 174.866 174.900 -0.001 0.000 1.189 36 G CA -1.042 44.049 45.100 -0.016 0.000 0.956 36 G HN 0.586 nan 8.290 nan 0.000 0.491 37 I N 1.379 121.951 120.570 0.003 0.000 2.371 37 I HA 0.490 4.660 4.170 -0.001 0.000 0.290 37 I C 1.049 177.186 176.117 0.033 0.000 1.028 37 I CA 0.463 61.776 61.300 0.022 0.000 1.345 37 I CB 0.587 38.602 38.000 0.025 0.000 1.407 37 I HN 0.981 nan 8.210 nan 0.000 0.501 38 G N 6.420 115.249 108.800 0.048 0.000 2.725 38 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.220 38 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.220 38 G C -0.848 174.083 174.900 0.051 0.000 1.357 38 G CA -0.845 44.294 45.100 0.066 0.000 0.866 38 G HN 0.585 nan 8.290 nan 0.000 0.548 39 I N 0.133 120.739 120.570 0.061 0.000 2.439 39 I HA 0.492 4.662 4.170 -0.001 0.000 0.285 39 I C -0.076 176.058 176.117 0.028 0.000 1.021 39 I CA -0.930 60.386 61.300 0.027 0.000 1.091 39 I CB 1.940 39.952 38.000 0.020 0.000 1.242 39 I HN 0.426 nan 8.210 nan 0.000 0.439 40 V N 5.888 125.806 119.914 0.006 0.000 2.540 40 V HA 0.488 4.608 4.120 -0.001 0.000 0.302 40 V C -0.411 175.666 176.094 -0.029 0.000 1.035 40 V CA -0.705 61.601 62.300 0.009 0.000 0.873 40 V CB 1.804 33.645 31.823 0.029 0.000 0.992 40 V HN 0.585 nan 8.190 nan 0.000 0.428 41 Q N 1.583 121.361 119.800 -0.037 0.000 2.377 41 Q HA 0.466 4.806 4.340 -0.001 0.000 0.271 41 Q C -1.122 174.868 176.000 -0.016 0.000 1.077 41 Q CA -0.827 54.944 55.803 -0.053 0.000 0.820 41 Q CB 2.826 31.497 28.738 -0.112 0.000 1.347 41 Q HN 0.849 nan 8.270 nan 0.000 0.444 42 H N 1.373 120.391 119.070 -0.086 0.000 2.640 42 H HA 0.475 5.031 4.556 -0.001 0.000 0.297 42 H C -0.862 174.384 175.328 -0.136 0.000 1.073 42 H CA -0.128 55.888 56.048 -0.054 0.000 1.305 42 H CB 0.066 29.841 29.762 0.020 0.000 1.404 42 H HN 0.394 nan 8.280 nan 0.000 0.459 43 I N 4.712 125.025 120.570 -0.428 0.000 2.406 43 I HA 0.293 4.462 4.170 -0.001 0.000 0.290 43 I C -0.361 175.306 176.117 -0.750 0.000 0.999 43 I CA -0.749 60.222 61.300 -0.548 0.000 1.124 43 I CB 1.656 39.290 38.000 -0.611 0.000 1.289 43 I HN 0.429 nan 8.210 nan 0.000 0.441 44 K N 6.150 126.157 120.400 -0.654 0.000 2.292 44 K HA 0.655 4.975 4.320 -0.001 0.000 0.257 44 K C -1.655 174.626 176.600 -0.531 0.000 0.940 44 K CA -0.423 55.590 56.287 -0.456 0.000 0.811 44 K CB 1.210 33.622 32.500 -0.147 0.000 1.120 44 K HN 0.379 nan 8.250 nan 0.000 0.428 45 F N 1.380 121.303 119.950 -0.046 0.000 2.522 45 F HA 0.239 4.765 4.527 -0.001 0.000 0.324 45 F C 0.174 175.995 175.800 0.034 0.000 1.077 45 F CA -0.922 57.066 58.000 -0.019 0.000 0.944 45 F CB 1.538 40.520 39.000 -0.030 0.000 1.175 45 F HN 0.475 nan 8.300 nan 0.000 0.468 46 D N 2.236 122.786 120.400 0.250 0.000 2.277 46 D HA 0.285 4.924 4.640 -0.001 0.000 0.249 46 D C 0.236 176.715 176.300 0.298 0.000 1.134 46 D CA 0.138 54.259 54.000 0.202 0.000 0.863 46 D CB 1.060 41.945 40.800 0.143 0.000 1.143 46 D HN 0.512 nan 8.370 nan 0.000 0.458 47 L N 2.560 123.917 121.223 0.223 0.000 2.640 47 L HA 0.104 4.443 4.340 -0.001 0.000 0.230 47 L C 0.867 177.769 176.870 0.053 0.000 1.123 47 L CA -0.034 54.883 54.840 0.128 0.000 0.900 47 L CB -0.030 42.031 42.059 0.004 0.000 1.146 47 L HN 0.424 nan 8.230 nan 0.000 0.484 48 T N -1.943 112.698 114.554 0.144 0.000 2.926 48 T HA 0.389 4.739 4.350 -0.001 0.000 0.307 48 T C 1.282 176.104 174.700 0.203 0.000 1.059 48 T CA 0.361 62.532 62.100 0.119 0.000 1.122 48 T CB 1.551 70.479 68.868 0.099 0.000 0.972 48 T HN 0.382 nan 8.240 nan 0.000 0.545 49 G N 0.581 109.471 108.800 0.150 0.000 2.194 49 G HA2 0.122 4.082 3.960 -0.001 0.000 0.236 49 G HA3 0.122 4.082 3.960 -0.001 0.000 0.236 49 G C 0.322 175.367 174.900 0.242 0.000 0.987 49 G CA -0.047 45.174 45.100 0.201 0.000 0.635 49 G HN 1.452 nan 8.290 nan 0.000 0.520 50 G N -0.363 108.496 108.800 0.098 0.000 2.911 50 G HA2 0.620 4.580 3.960 -0.001 0.000 0.299 50 G HA3 0.620 4.580 3.960 -0.001 0.000 0.299 50 G C -0.260 174.588 174.900 -0.087 0.000 1.283 50 G CA 0.542 45.639 45.100 -0.005 0.000 0.805 50 G HN 1.080 nan 8.290 nan 0.000 0.548 51 N N -0.261 118.435 118.700 -0.007 0.000 2.536 51 N HA 0.120 4.860 4.740 -0.001 0.000 0.286 51 N C -0.417 175.119 175.510 0.044 0.000 1.577 51 N CA -0.459 52.589 53.050 -0.003 0.000 0.883 51 N CB 0.517 39.000 38.487 -0.006 0.000 1.390 51 N HN 0.348 nan 8.380 nan 0.000 0.491 52 L N 1.289 122.515 121.223 0.004 0.000 2.530 52 L HA 0.316 4.655 4.340 -0.001 0.000 0.273 52 L C -0.260 176.660 176.870 0.085 0.000 1.141 52 L CA 0.782 55.663 54.840 0.068 0.000 0.905 52 L CB -0.579 41.419 42.059 -0.101 0.000 1.202 52 L HN 0.206 nan 8.230 nan 0.000 0.473 53 K N 5.564 126.024 120.400 0.101 0.000 2.328 53 K HA 0.647 4.967 4.320 -0.001 0.000 0.246 53 K C -1.490 175.193 176.600 0.138 0.000 0.955 53 K CA -0.604 55.719 56.287 0.060 0.000 0.817 53 K CB 2.498 34.975 32.500 -0.038 0.000 1.208 53 K HN 0.517 nan 8.250 nan 0.000 0.432 54 Y N -0.541 119.722 120.300 -0.062 0.000 2.656 54 Y HA 0.569 5.118 4.550 -0.001 0.000 0.334 54 Y C -0.899 174.943 175.900 -0.095 0.000 1.179 54 Y CA -1.426 56.635 58.100 -0.065 0.000 1.050 54 Y CB 0.609 39.035 38.460 -0.057 0.000 1.308 54 Y HN 0.540 nan 8.280 nan 0.000 0.456 55 I N -1.267 119.295 120.570 -0.014 0.000 3.654 55 I HA 0.770 4.940 4.170 -0.001 0.000 0.278 55 I C -0.862 175.266 176.117 0.018 0.000 1.193 55 I CA -1.514 59.721 61.300 -0.109 0.000 1.087 55 I CB 1.687 39.618 38.000 -0.113 0.000 1.372 55 I HN 0.534 nan 8.210 nan 0.000 0.507 56 E N 0.767 120.938 120.200 -0.048 0.000 2.313 56 E HA 0.493 4.842 4.350 -0.001 0.000 0.276 56 E C 0.476 177.098 176.600 0.035 0.000 1.031 56 E CA 0.807 57.194 56.400 -0.021 0.000 0.857 56 E CB 0.965 30.650 29.700 -0.024 0.000 1.040 56 E HN 0.959 nan 8.360 nan 0.000 0.408 57 G N 2.176 110.959 108.800 -0.028 0.000 2.176 57 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.232 57 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.232 57 G C 0.151 175.061 174.900 0.016 0.000 0.986 57 G CA -0.201 44.908 45.100 0.016 0.000 0.643 57 G HN 0.422 nan 8.290 nan 0.000 0.522 58 Q N -0.010 119.795 119.800 0.008 0.000 2.169 58 Q HA 0.752 5.092 4.340 -0.001 0.000 0.234 58 Q C -0.125 175.855 176.000 -0.033 0.000 0.980 58 Q CA -0.240 55.569 55.803 0.010 0.000 0.941 58 Q CB 1.518 30.281 28.738 0.042 0.000 1.199 58 Q HN 0.276 nan 8.270 nan 0.000 0.496 59 S N 0.102 115.781 115.700 -0.035 0.000 2.677 59 S HA 0.763 5.233 4.470 -0.001 0.000 0.304 59 S C -0.611 173.950 174.600 -0.065 0.000 1.108 59 S CA -0.775 57.389 58.200 -0.060 0.000 0.944 59 S CB 1.118 64.280 63.200 -0.063 0.000 1.127 59 S HN 0.558 nan 8.310 nan 0.000 0.511 60 I N -1.862 118.669 120.570 -0.065 0.000 2.865 60 I HA 0.880 5.049 4.170 -0.001 0.000 0.302 60 I C -0.038 176.065 176.117 -0.024 0.000 1.140 60 I CA -1.236 60.029 61.300 -0.059 0.000 1.021 60 I CB 1.700 39.631 38.000 -0.115 0.000 1.233 60 I HN 0.681 nan 8.210 nan 0.000 0.427 61 G N 4.435 113.223 108.800 -0.019 0.000 2.395 61 G HA2 0.632 4.591 3.960 -0.001 0.000 0.283 61 G HA3 0.632 4.591 3.960 -0.001 0.000 0.283 61 G C -0.593 174.311 174.900 0.006 0.000 1.178 61 G CA -0.514 44.587 45.100 0.003 0.000 0.837 61 G HN 0.465 nan 8.290 nan 0.000 0.518 62 I N 2.175 122.790 120.570 0.075 0.000 2.436 62 I HA 0.302 4.471 4.170 -0.001 0.000 0.289 62 I C -0.359 175.802 176.117 0.073 0.000 1.010 62 I CA -0.607 60.721 61.300 0.047 0.000 1.098 62 I CB 1.847 39.893 38.000 0.077 0.000 1.266 62 I HN 0.304 nan 8.210 nan 0.000 0.434 63 I N 8.353 128.937 120.570 0.022 0.000 2.297 63 I HA 0.254 4.424 4.170 -0.001 0.000 0.291 63 I C -1.989 174.097 176.117 -0.051 0.000 1.033 63 I CA -1.607 59.690 61.300 -0.005 0.000 1.253 63 I CB 1.122 39.106 38.000 -0.027 0.000 1.396 63 I HN 0.273 nan 8.210 nan 0.000 0.476 64 P HA 0.274 nan 4.420 nan 0.000 0.274 64 P C -2.614 174.459 177.300 -0.378 0.000 1.237 64 P CA -1.473 61.386 63.100 -0.402 0.000 0.793 64 P CB 0.165 31.712 31.700 -0.255 0.000 0.977 65 P HA 0.316 nan 4.420 nan 0.000 0.276 65 P C 0.338 177.515 177.300 -0.204 0.000 1.252 65 P CA 0.570 63.492 63.100 -0.298 0.000 0.802 65 P CB 0.315 31.841 31.700 -0.290 0.000 1.035 66 G N -0.775 107.950 108.800 -0.125 0.000 2.685 66 G HA2 0.089 4.048 3.960 -0.001 0.000 0.387 66 G HA3 0.089 4.048 3.960 -0.001 0.000 0.387 66 G C -0.660 174.201 174.900 -0.064 0.000 1.324 66 G CA -0.314 44.735 45.100 -0.084 0.000 0.878 66 G HN 0.706 nan 8.290 nan 0.000 0.527 67 V N -2.061 117.827 119.914 -0.045 0.000 3.019 67 V HA 0.904 5.024 4.120 -0.001 0.000 0.317 67 V C 0.431 176.511 176.094 -0.022 0.000 1.094 67 V CA 0.135 62.416 62.300 -0.031 0.000 1.000 67 V CB 1.741 33.550 31.823 -0.024 0.000 1.060 67 V HN 1.394 nan 8.190 nan 0.000 0.443 68 D N 1.056 121.448 120.400 -0.014 0.000 2.469 68 D HA 0.211 4.851 4.640 -0.001 0.000 0.278 68 D C 1.045 177.343 176.300 -0.003 0.000 1.231 68 D CA -0.098 53.900 54.000 -0.004 0.000 1.075 68 D CB 0.391 41.191 40.800 0.001 0.000 1.121 68 D HN 0.763 nan 8.370 nan 0.000 0.571 69 K N -0.998 119.404 120.400 0.003 0.000 2.288 69 K HA -0.029 4.290 4.320 -0.001 0.000 0.201 69 K C 0.664 177.264 176.600 0.000 0.000 1.048 69 K CA 0.763 57.052 56.287 0.002 0.000 0.956 69 K CB -0.333 32.171 32.500 0.006 0.000 0.746 69 K HN 0.204 nan 8.250 nan 0.000 0.461 70 N N 0.607 119.307 118.700 0.000 0.000 2.398 70 N HA 0.023 4.763 4.740 -0.001 0.000 0.188 70 N C 0.785 176.292 175.510 -0.004 0.000 1.122 70 N CA 0.927 53.976 53.050 -0.001 0.000 0.866 70 N CB 1.048 39.535 38.487 0.000 0.000 0.970 70 N HN 0.573 nan 8.380 nan 0.000 0.462 71 G N 1.091 109.888 108.800 -0.006 0.000 2.176 71 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.253 71 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.253 71 G C 0.032 174.926 174.900 -0.010 0.000 0.979 71 G CA -0.085 45.010 45.100 -0.009 0.000 0.641 71 G HN 0.206 nan 8.290 nan 0.000 0.530 72 K N 1.074 121.468 120.400 -0.009 0.000 2.185 72 K HA 0.405 4.725 4.320 -0.001 0.000 0.271 72 K C -2.487 174.104 176.600 -0.015 0.000 1.013 72 K CA -1.738 54.542 56.287 -0.011 0.000 0.943 72 K CB 0.880 33.376 32.500 -0.008 0.000 0.998 72 K HN 0.070 nan 8.250 nan 0.000 0.468 73 P HA -0.015 nan 4.420 nan 0.000 0.267 73 P C -0.321 176.964 177.300 -0.025 0.000 1.200 73 P CA 0.129 63.214 63.100 -0.025 0.000 0.772 73 P CB 0.462 32.148 31.700 -0.024 0.000 0.855 74 E N 2.272 122.451 120.200 -0.035 0.000 2.383 74 E HA 0.106 4.455 4.350 -0.001 0.000 0.264 74 E C 0.122 176.706 176.600 -0.026 0.000 1.050 74 E CA 0.089 56.470 56.400 -0.031 0.000 0.896 74 E CB 0.675 30.345 29.700 -0.049 0.000 0.982 74 E HN 0.355 nan 8.360 nan 0.000 0.424 75 K N 0.965 121.356 120.400 -0.014 0.000 2.148 75 K HA 0.321 4.641 4.320 -0.001 0.000 0.239 75 K C 0.202 176.799 176.600 -0.005 0.000 1.018 75 K CA -0.844 55.437 56.287 -0.010 0.000 0.923 75 K CB 0.483 32.978 32.500 -0.008 0.000 1.117 75 K HN 0.277 nan 8.250 nan 0.000 0.477 76 L N -0.772 120.448 121.223 -0.004 0.000 2.467 76 L HA 0.391 4.731 4.340 -0.001 0.000 0.270 76 L C -0.351 176.517 176.870 -0.003 0.000 1.205 76 L CA -0.111 54.732 54.840 0.005 0.000 0.828 76 L CB 0.303 42.361 42.059 -0.001 0.000 1.101 76 L HN 0.301 nan 8.230 nan 0.000 0.479 77 R N 2.323 122.834 120.500 0.019 0.000 2.599 77 R HA 0.696 5.036 4.340 -0.001 0.000 0.295 77 R C -1.063 175.116 176.300 -0.202 0.000 0.963 77 R CA -0.544 55.506 56.100 -0.083 0.000 0.883 77 R CB 1.650 31.948 30.300 -0.003 0.000 1.171 77 R HN 0.711 nan 8.270 nan 0.000 0.450 78 L N 3.666 124.666 121.223 -0.372 0.000 2.326 78 L HA 0.443 4.783 4.340 -0.001 0.000 0.278 78 L C -0.819 175.611 176.870 -0.734 0.000 1.092 78 L CA -0.347 54.273 54.840 -0.366 0.000 0.810 78 L CB 0.538 42.447 42.059 -0.250 0.000 1.153 78 L HN 0.524 nan 8.230 nan 0.000 0.439 79 Y N 0.443 120.656 120.300 -0.145 0.000 2.406 79 Y HA 0.241 4.790 4.550 -0.002 0.000 0.340 79 Y C 0.310 176.122 175.900 -0.146 0.000 0.975 79 Y CA -0.727 57.277 58.100 -0.160 0.000 1.056 79 Y CB 2.145 40.542 38.460 -0.105 0.000 1.210 79 Y HN 0.439 nan 8.280 nan 0.000 0.448 80 S N 3.904 119.580 115.700 -0.039 0.000 2.525 80 S HA 0.225 4.694 4.470 -0.001 0.000 0.285 80 S C 0.196 174.760 174.600 -0.060 0.000 1.283 80 S CA -0.361 57.809 58.200 -0.050 0.000 1.072 80 S CB -0.201 62.979 63.200 -0.033 0.000 0.867 80 S HN 0.411 nan 8.310 nan 0.000 0.492 81 I N 2.687 123.191 120.570 -0.110 0.000 2.668 81 I HA 0.001 4.171 4.170 -0.001 0.000 0.285 81 I C 1.161 177.168 176.117 -0.182 0.000 1.168 81 I CA -0.055 61.145 61.300 -0.166 0.000 1.424 81 I CB 0.552 38.415 38.000 -0.230 0.000 1.377 81 I HN 0.778 nan 8.210 nan 0.000 0.560 82 A N 4.902 127.610 122.820 -0.187 0.000 2.308 82 A HA 0.187 4.506 4.320 -0.001 0.000 0.217 82 A C 0.769 178.179 177.584 -0.291 0.000 1.216 82 A CA 0.060 51.950 52.037 -0.245 0.000 0.864 82 A CB -0.100 18.799 19.000 -0.169 0.000 0.902 82 A HN 0.717 nan 8.150 nan 0.000 0.499 83 S N -0.644 114.955 115.700 -0.167 0.000 2.648 83 S HA 0.613 5.082 4.470 -0.001 0.000 0.305 83 S C 0.245 174.860 174.600 0.025 0.000 1.094 83 S CA 0.074 58.229 58.200 -0.076 0.000 0.983 83 S CB 1.001 64.239 63.200 0.063 0.000 1.101 83 S HN 0.537 nan 8.310 nan 0.000 0.514 84 T N -1.309 113.263 114.554 0.031 0.000 2.732 84 T HA 0.250 4.600 4.350 -0.001 0.000 0.287 84 T C 1.475 176.132 174.700 -0.072 0.000 0.993 84 T CA -0.473 61.620 62.100 -0.012 0.000 0.966 84 T CB 0.174 69.043 68.868 0.001 0.000 1.047 84 T HN 0.871 nan 8.240 nan 0.000 0.527 85 R N 0.020 120.277 120.500 -0.404 0.000 2.159 85 R HA -0.146 4.193 4.340 -0.001 0.000 0.237 85 R C 1.540 177.442 176.300 -0.664 0.000 1.131 85 R CA 1.548 57.132 56.100 -0.860 0.000 0.982 85 R CB -0.791 29.042 30.300 -0.778 0.000 0.868 85 R HN 0.704 nan 8.270 nan 0.000 0.453 86 H N 0.430 119.405 119.070 -0.159 0.000 2.563 86 H HA 0.249 4.803 4.556 -0.003 0.000 0.264 86 H C 1.130 176.472 175.328 0.024 0.000 0.957 86 H CA 0.796 56.804 56.048 -0.065 0.000 1.173 86 H CB 0.326 30.073 29.762 -0.025 0.000 1.420 86 H HN 0.509 nan 8.280 nan 0.000 0.551 87 G N 1.198 110.100 108.800 0.170 0.000 2.781 87 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.683 87 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.683 87 G C 0.153 175.166 174.900 0.187 0.000 1.390 87 G CA -0.065 45.156 45.100 0.201 0.000 0.850 87 G HN 0.218 nan 8.290 nan 0.000 0.557 88 D N 0.003 120.511 120.400 0.179 0.000 2.219 88 D HA -0.019 4.621 4.640 -0.001 0.000 0.205 88 D C 1.600 177.996 176.300 0.160 0.000 0.970 88 D CA 1.497 55.617 54.000 0.200 0.000 0.851 88 D CB 0.049 40.974 40.800 0.207 0.000 0.943 88 D HN 0.514 nan 8.370 nan 0.000 0.488 89 D N 0.078 120.553 120.400 0.125 0.000 2.340 89 D HA 0.018 4.657 4.640 -0.001 0.000 0.217 89 D C 0.553 176.898 176.300 0.074 0.000 1.081 89 D CA -0.006 54.047 54.000 0.088 0.000 0.842 89 D CB 1.235 42.078 40.800 0.071 0.000 0.934 89 D HN -0.125 nan 8.370 nan 0.000 0.511 90 V N 2.410 122.384 119.914 0.100 0.000 5.479 90 V HA -0.272 3.847 4.120 -0.001 0.000 0.289 90 V C 0.685 176.793 176.094 0.022 0.000 0.595 90 V CA 1.521 63.864 62.300 0.072 0.000 0.649 90 V CB -1.867 29.961 31.823 0.008 0.000 0.390 90 V HN 0.359 nan 8.190 nan 0.000 0.974 91 D N -2.005 118.431 120.400 0.061 0.000 2.474 91 D HA 0.155 4.794 4.640 -0.001 0.000 0.213 91 D C 0.572 176.909 176.300 0.062 0.000 1.120 91 D CA 0.382 54.407 54.000 0.042 0.000 0.836 91 D CB 0.158 40.984 40.800 0.044 0.000 1.019 91 D HN 0.487 nan 8.370 nan 0.000 0.507 92 D N 0.348 120.810 120.400 0.102 0.000 2.945 92 D HA -0.162 4.478 4.640 -0.001 0.000 0.225 92 D C 0.589 176.932 176.300 0.072 0.000 1.158 92 D CA 0.625 54.680 54.000 0.092 0.000 0.805 92 D CB -0.827 40.027 40.800 0.089 0.000 1.098 92 D HN 0.453 nan 8.370 nan 0.000 0.426 93 K N -0.743 119.710 120.400 0.088 0.000 2.412 93 K HA 0.079 4.399 4.320 -0.001 0.000 0.202 93 K C 1.011 177.679 176.600 0.113 0.000 1.102 93 K CA 0.657 56.994 56.287 0.084 0.000 1.027 93 K CB 1.231 33.775 32.500 0.072 0.000 0.931 93 K HN 0.364 nan 8.250 nan 0.000 0.557 94 T N -2.083 112.558 114.554 0.145 0.000 2.838 94 T HA 0.647 4.997 4.350 -0.001 0.000 0.292 94 T C -1.041 173.788 174.700 0.216 0.000 1.113 94 T CA -0.806 61.392 62.100 0.163 0.000 1.008 94 T CB 1.947 70.891 68.868 0.125 0.000 1.259 94 T HN 0.041 nan 8.240 nan 0.000 0.520 95 I N 0.296 120.967 120.570 0.169 0.000 2.722 95 I HA 0.640 4.810 4.170 -0.001 0.000 0.295 95 I C -1.250 174.910 176.117 0.072 0.000 1.161 95 I CA -0.451 60.889 61.300 0.067 0.000 1.032 95 I CB 2.234 40.140 38.000 -0.155 0.000 1.244 95 I HN 0.827 nan 8.210 nan 0.000 0.421 96 S N 6.476 122.152 115.700 -0.041 0.000 2.568 96 S HA 0.746 5.215 4.470 -0.001 0.000 0.302 96 S C -0.821 173.665 174.600 -0.190 0.000 1.082 96 S CA -0.612 57.485 58.200 -0.172 0.000 1.009 96 S CB 1.873 64.921 63.200 -0.255 0.000 1.069 96 S HN 0.429 nan 8.310 nan 0.000 0.500 97 L N 0.884 121.957 121.223 -0.251 0.000 2.323 97 L HA 0.650 4.990 4.340 -0.001 0.000 0.265 97 L C -0.813 175.926 176.870 -0.218 0.000 1.012 97 L CA -0.780 53.968 54.840 -0.153 0.000 0.820 97 L CB 1.931 43.977 42.059 -0.021 0.000 1.334 97 L HN 0.686 nan 8.230 nan 0.000 0.427 98 C N 2.668 121.936 119.300 -0.053 0.000 2.362 98 C HA 0.678 5.138 4.460 -0.001 0.000 0.309 98 C C -0.468 174.560 174.990 0.062 0.000 1.110 98 C CA -0.363 58.688 59.018 0.055 0.000 1.485 98 C CB -0.183 27.663 27.740 0.175 0.000 1.949 98 C HN 0.468 nan 8.230 nan 0.000 0.419 99 V N 6.891 126.802 119.914 -0.005 0.000 2.384 99 V HA 0.533 4.653 4.120 -0.001 0.000 0.287 99 V C 0.173 176.297 176.094 0.049 0.000 1.020 99 V CA -0.470 61.825 62.300 -0.008 0.000 0.850 99 V CB 1.441 33.138 31.823 -0.210 0.000 0.987 99 V HN 0.778 nan 8.190 nan 0.000 0.436 100 R N 3.618 124.196 120.500 0.131 0.000 2.312 100 R HA 0.372 4.711 4.340 -0.001 0.000 0.311 100 R C 0.017 176.411 176.300 0.157 0.000 1.004 100 R CA -0.561 55.619 56.100 0.134 0.000 0.902 100 R CB 1.082 31.480 30.300 0.164 0.000 1.073 100 R HN 0.830 nan 8.270 nan 0.000 0.457 101 Q N 4.626 124.513 119.800 0.145 0.000 2.263 101 Q HA 0.032 4.372 4.340 -0.001 0.000 0.270 101 Q C -0.779 175.353 176.000 0.219 0.000 1.104 101 Q CA -0.306 55.615 55.803 0.196 0.000 0.909 101 Q CB 0.607 29.477 28.738 0.219 0.000 1.214 101 Q HN 0.486 nan 8.270 nan 0.000 0.400 102 L N 5.778 127.142 121.223 0.235 0.000 2.418 102 L HA 0.125 4.465 4.340 -0.001 0.000 0.274 102 L C -0.761 176.260 176.870 0.251 0.000 1.135 102 L CA 0.871 55.856 54.840 0.242 0.000 0.870 102 L CB 0.298 42.506 42.059 0.248 0.000 1.154 102 L HN 0.716 nan 8.230 nan 0.000 0.462 103 E N 4.511 124.833 120.200 0.203 0.000 2.308 103 E HA 0.540 4.889 4.350 -0.001 0.000 0.275 103 E C -1.552 175.109 176.600 0.103 0.000 0.890 103 E CA -0.810 55.598 56.400 0.013 0.000 0.754 103 E CB 1.480 31.115 29.700 -0.109 0.000 1.207 103 E HN 0.539 nan 8.360 nan 0.000 0.426 104 Y N -0.169 120.049 120.300 -0.138 0.000 3.059 104 Y HA 0.507 5.056 4.550 -0.001 0.000 0.301 104 Y C -0.363 175.493 175.900 -0.074 0.000 1.677 104 Y CA -1.456 56.601 58.100 -0.070 0.000 1.079 104 Y CB 0.300 38.741 38.460 -0.031 0.000 1.534 104 Y HN 0.578 nan 8.280 nan 0.000 0.473 105 K N 0.140 120.672 120.400 0.221 0.000 2.191 105 K HA 0.246 4.565 4.320 -0.001 0.000 0.237 105 K C 0.165 176.825 176.600 0.099 0.000 1.053 105 K CA -0.177 56.201 56.287 0.152 0.000 0.899 105 K CB 0.505 33.111 32.500 0.177 0.000 1.159 105 K HN 0.912 nan 8.250 nan 0.000 0.507 106 H N 0.079 119.146 119.070 -0.005 0.000 2.333 106 H HA -0.014 4.541 4.556 -0.001 0.000 0.302 106 H C -0.965 174.368 175.328 0.009 0.000 1.075 106 H CA 0.765 56.804 56.048 -0.016 0.000 1.348 106 H CB -0.699 29.057 29.762 -0.010 0.000 1.393 106 H HN 0.511 nan 8.280 nan 0.000 0.509 107 P HA 0.029 nan 4.420 nan 0.000 0.249 107 P C -0.212 177.154 177.300 0.110 0.000 1.686 107 P CA 0.779 63.942 63.100 0.105 0.000 0.873 107 P CB -0.279 31.470 31.700 0.082 0.000 1.828 108 E N -0.321 119.949 120.200 0.116 0.000 3.575 108 E HA 0.123 4.472 4.350 -0.001 0.000 0.201 108 E C -0.569 176.061 176.600 0.050 0.000 0.999 108 E CA -0.504 55.978 56.400 0.136 0.000 1.315 108 E CB 0.289 30.206 29.700 0.362 0.000 1.146 108 E HN -0.006 nan 8.360 nan 0.000 0.453 109 S N -0.289 115.422 115.700 0.019 0.000 3.598 109 S HA -0.074 4.395 4.470 -0.001 0.000 0.602 109 S C 0.355 174.913 174.600 -0.069 0.000 0.614 109 S CA 0.926 59.118 58.200 -0.012 0.000 1.417 109 S CB -1.018 62.183 63.200 0.002 0.000 0.922 109 S HN 0.850 nan 8.310 nan 0.000 0.924 110 G N 3.522 112.263 108.800 -0.099 0.000 2.113 110 G HA2 0.219 4.179 3.960 -0.001 0.000 0.082 110 G HA3 0.219 4.179 3.960 -0.001 0.000 0.082 110 G C -0.266 174.427 174.900 -0.345 0.000 1.155 110 G CA 1.075 46.073 45.100 -0.170 0.000 1.241 110 G HN 1.106 nan 8.290 nan 0.000 0.453 111 E N -1.433 118.463 120.200 -0.507 0.000 3.353 111 E HA 0.393 4.743 4.350 -0.001 0.000 0.217 111 E C 0.242 176.467 176.600 -0.625 0.000 1.242 111 E CA 0.492 56.237 56.400 -1.092 0.000 1.162 111 E CB -0.122 29.020 29.700 -0.930 0.000 2.813 111 E HN 0.514 nan 8.360 nan 0.000 0.550 112 T N 2.219 116.517 114.554 -0.427 0.000 2.743 112 T HA 0.558 4.907 4.350 -0.001 0.000 0.293 112 T C -0.360 173.942 174.700 -0.662 0.000 0.945 112 T CA -0.626 61.195 62.100 -0.466 0.000 1.030 112 T CB 1.136 69.758 68.868 -0.410 0.000 0.912 112 T HN 0.113 nan 8.240 nan 0.000 0.483 113 V N 4.239 123.656 119.914 -0.828 0.000 2.481 113 V HA 0.390 4.509 4.120 -0.001 0.000 0.286 113 V C -0.840 174.743 176.094 -0.852 0.000 1.042 113 V CA -0.923 60.867 62.300 -0.850 0.000 0.928 113 V CB 0.473 31.578 31.823 -1.197 0.000 0.986 113 V HN 0.737 nan 8.190 nan 0.000 0.462 114 Y N 1.868 122.047 120.300 -0.202 0.000 2.335 114 Y HA 0.629 5.178 4.550 -0.001 0.000 0.338 114 Y C 0.972 176.886 175.900 0.022 0.000 0.977 114 Y CA -0.502 57.562 58.100 -0.059 0.000 1.114 114 Y CB 1.607 40.039 38.460 -0.047 0.000 1.182 114 Y HN 0.789 nan 8.280 nan 0.000 0.463 115 G N 1.690 110.637 108.800 0.244 0.000 2.432 115 G HA2 0.270 4.229 3.960 -0.001 0.000 0.239 115 G HA3 0.270 4.229 3.960 -0.001 0.000 0.239 115 G C 0.747 175.766 174.900 0.199 0.000 1.291 115 G CA -0.448 44.790 45.100 0.230 0.000 0.863 115 G HN 0.618 nan 8.290 nan 0.000 0.560 116 V N 1.960 121.968 119.914 0.158 0.000 2.216 116 V HA -0.224 3.895 4.120 -0.001 0.000 0.243 116 V C 2.925 179.118 176.094 0.165 0.000 1.044 116 V CA 2.085 64.458 62.300 0.122 0.000 0.995 116 V CB -0.967 30.898 31.823 0.071 0.000 0.633 116 V HN 0.866 nan 8.190 nan 0.000 0.446 117 C N 0.834 120.247 119.300 0.189 0.000 2.432 117 C HA -0.071 4.388 4.460 -0.001 0.000 0.280 117 C C 3.268 178.434 174.990 0.292 0.000 1.353 117 C CA 1.163 60.343 59.018 0.271 0.000 1.766 117 C CB -1.234 26.679 27.740 0.288 0.000 1.924 117 C HN 0.804 nan 8.230 nan 0.000 0.509 118 S N -0.883 114.975 115.700 0.262 0.000 2.395 118 S HA -0.107 4.362 4.470 -0.001 0.000 0.225 118 S C 1.648 176.360 174.600 0.187 0.000 1.027 118 S CA 1.806 60.129 58.200 0.206 0.000 0.965 118 S CB -0.863 62.484 63.200 0.245 0.000 0.812 118 S HN 0.610 nan 8.310 nan 0.000 0.482 119 T N 1.324 116.014 114.554 0.227 0.000 2.770 119 T HA -0.033 4.316 4.350 -0.001 0.000 0.263 119 T C 1.458 176.319 174.700 0.268 0.000 1.039 119 T CA 1.405 63.647 62.100 0.236 0.000 1.142 119 T CB -0.652 68.280 68.868 0.106 0.000 0.868 119 T HN 0.540 nan 8.240 nan 0.000 0.435 120 Y N 1.974 122.324 120.300 0.083 0.000 2.114 120 Y HA -0.160 4.389 4.550 -0.002 0.000 0.282 120 Y C 1.914 177.853 175.900 0.064 0.000 1.165 120 Y CA 1.210 59.345 58.100 0.059 0.000 1.148 120 Y CB -0.688 37.794 38.460 0.036 0.000 0.972 120 Y HN 0.143 nan 8.280 nan 0.000 0.504 121 L N -0.480 120.655 121.223 -0.147 0.000 2.072 121 L HA -0.160 4.180 4.340 -0.001 0.000 0.205 121 L C 2.563 179.308 176.870 -0.208 0.000 1.079 121 L CA 1.791 56.447 54.840 -0.306 0.000 0.752 121 L CB -0.946 40.972 42.059 -0.236 0.000 0.906 121 L HN 0.380 nan 8.230 nan 0.000 0.436 122 T N -4.472 110.022 114.554 -0.100 0.000 3.007 122 T HA -0.166 4.184 4.350 -0.001 0.000 0.270 122 T C 1.213 175.693 174.700 -0.366 0.000 1.107 122 T CA 1.131 63.120 62.100 -0.185 0.000 1.118 122 T CB -0.373 68.410 68.868 -0.141 0.000 0.889 122 T HN 0.382 nan 8.240 nan 0.000 0.506 123 H N -0.535 118.466 119.070 -0.115 0.000 2.755 123 H HA 0.513 5.069 4.556 -0.001 0.000 0.273 123 H C 0.466 175.719 175.328 -0.124 0.000 1.055 123 H CA -0.834 55.155 56.048 -0.099 0.000 1.191 123 H CB 0.215 29.935 29.762 -0.070 0.000 1.536 123 H HN 0.367 nan 8.280 nan 0.000 0.529 124 I N 1.902 122.392 120.570 -0.132 0.000 2.692 124 I HA -0.018 4.151 4.170 -0.001 0.000 0.284 124 I C -0.117 175.921 176.117 -0.131 0.000 1.159 124 I CA -0.212 60.978 61.300 -0.182 0.000 1.423 124 I CB 0.552 38.331 38.000 -0.370 0.000 1.380 124 I HN 0.137 nan 8.210 nan 0.000 0.580 125 E N 8.072 128.221 120.200 -0.085 0.000 2.231 125 E HA 0.342 4.691 4.350 -0.001 0.000 0.277 125 E C -2.279 174.277 176.600 -0.072 0.000 0.999 125 E CA -1.954 54.406 56.400 -0.067 0.000 0.827 125 E CB 0.776 30.455 29.700 -0.035 0.000 1.101 125 E HN 0.376 nan 8.360 nan 0.000 0.393 126 P HA -0.057 nan 4.420 nan 0.000 0.261 126 P C 0.693 177.970 177.300 -0.038 0.000 1.173 126 P CA 1.252 64.313 63.100 -0.064 0.000 0.760 126 P CB 0.305 31.972 31.700 -0.055 0.000 0.783 127 G N 1.535 110.318 108.800 -0.028 0.000 2.213 127 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.226 127 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.226 127 G C 0.366 175.262 174.900 -0.006 0.000 0.992 127 G CA -0.149 44.943 45.100 -0.013 0.000 0.632 127 G HN 0.576 nan 8.290 nan 0.000 0.511 128 S N 1.086 116.782 115.700 -0.007 0.000 2.584 128 S HA 0.504 4.974 4.470 -0.001 0.000 0.273 128 S C 0.177 174.790 174.600 0.022 0.000 1.311 128 S CA -0.299 57.907 58.200 0.009 0.000 1.034 128 S CB 1.438 64.642 63.200 0.007 0.000 0.939 128 S HN 0.444 nan 8.310 nan 0.000 0.513 129 E N 1.109 121.319 120.200 0.016 0.000 2.266 129 E HA 0.524 4.874 4.350 -0.001 0.000 0.277 129 E C -1.055 175.553 176.600 0.012 0.000 1.018 129 E CA -0.603 55.789 56.400 -0.013 0.000 0.840 129 E CB 1.352 31.019 29.700 -0.055 0.000 1.082 129 E HN 0.245 nan 8.360 nan 0.000 0.395 130 V N 2.575 122.462 119.914 -0.044 0.000 2.789 130 V HA 0.238 4.357 4.120 -0.001 0.000 0.311 130 V C -0.559 175.444 176.094 -0.152 0.000 1.073 130 V CA -1.076 61.204 62.300 -0.033 0.000 0.921 130 V CB 2.038 33.829 31.823 -0.052 0.000 1.009 130 V HN 0.571 nan 8.190 nan 0.000 0.426 131 K N 4.352 124.693 120.400 -0.099 0.000 2.316 131 K HA 0.607 4.926 4.320 -0.001 0.000 0.289 131 K C -0.981 175.538 176.600 -0.135 0.000 1.070 131 K CA 0.065 56.277 56.287 -0.125 0.000 0.928 131 K CB 0.698 33.155 32.500 -0.071 0.000 1.039 131 K HN 0.489 nan 8.250 nan 0.000 0.480 132 I N 2.587 123.060 120.570 -0.161 0.000 2.465 132 I HA 0.219 4.389 4.170 -0.001 0.000 0.291 132 I C 0.176 176.267 176.117 -0.044 0.000 1.014 132 I CA -0.709 60.504 61.300 -0.145 0.000 1.093 132 I CB 2.170 40.060 38.000 -0.184 0.000 1.267 132 I HN 0.627 nan 8.210 nan 0.000 0.431 133 T N 1.623 116.172 114.554 -0.009 0.000 2.924 133 T HA 0.951 5.300 4.350 -0.001 0.000 0.291 133 T C -0.068 174.665 174.700 0.056 0.000 1.045 133 T CA -0.209 61.932 62.100 0.069 0.000 1.015 133 T CB 2.339 71.240 68.868 0.055 0.000 1.103 133 T HN 1.141 nan 8.240 nan 0.000 0.496 134 G N 1.432 110.292 108.800 0.101 0.000 2.265 134 G HA2 0.235 4.195 3.960 -0.001 0.000 0.246 134 G HA3 0.235 4.195 3.960 -0.001 0.000 0.246 134 G C -3.219 171.734 174.900 0.089 0.000 1.299 134 G CA -0.355 44.781 45.100 0.061 0.000 1.117 134 G HN 0.826 nan 8.290 nan 0.000 0.485 135 P HA 0.524 nan 4.420 nan 0.000 0.274 135 P C -0.072 177.243 177.300 0.025 0.000 1.256 135 P CA 0.379 63.498 63.100 0.032 0.000 0.795 135 P CB 1.544 33.283 31.700 0.065 0.000 1.038 136 V N -4.713 115.207 119.914 0.011 0.000 3.078 136 V HA 0.952 5.072 4.120 -0.001 0.000 0.311 136 V C -0.429 175.674 176.094 0.016 0.000 1.138 136 V CA -0.318 61.989 62.300 0.012 0.000 1.007 136 V CB 1.125 32.949 31.823 0.002 0.000 1.045 136 V HN 1.059 nan 8.190 nan 0.000 0.432 137 G N 2.265 111.079 108.800 0.024 0.000 3.069 137 G HA2 0.025 3.985 3.960 -0.001 0.000 0.686 137 G HA3 0.025 3.985 3.960 -0.001 0.000 0.686 137 G C -0.633 174.297 174.900 0.050 0.000 1.161 137 G CA -0.134 44.988 45.100 0.037 0.000 0.804 137 G HN 1.111 nan 8.290 nan 0.000 0.608 138 K N 0.576 121.014 120.400 0.063 0.000 2.533 138 K HA 0.176 4.496 4.320 -0.001 0.000 0.202 138 K C 1.680 178.352 176.600 0.120 0.000 1.096 138 K CA -0.243 56.090 56.287 0.077 0.000 1.056 138 K CB 0.981 33.516 32.500 0.059 0.000 0.890 138 K HN 0.406 nan 8.250 nan 0.000 0.552 139 K N 0.442 120.921 120.400 0.133 0.000 2.305 139 K HA 0.187 4.506 4.320 -0.001 0.000 0.199 139 K C 1.028 177.813 176.600 0.308 0.000 1.047 139 K CA 0.712 57.112 56.287 0.188 0.000 0.976 139 K CB 0.341 32.928 32.500 0.146 0.000 0.765 139 K HN 0.023 nan 8.250 nan 0.000 0.474 140 M N 1.567 121.308 119.600 0.235 0.000 2.785 140 M HA 0.226 4.705 4.480 -0.001 0.000 0.374 140 M C -0.610 175.789 176.300 0.164 0.000 1.221 140 M CA -0.013 55.443 55.300 0.260 0.000 0.912 140 M CB 0.301 33.055 32.600 0.256 0.000 1.355 140 M HN -0.035 nan 8.290 nan 0.000 0.513 141 L N 1.037 122.315 121.223 0.092 0.000 2.417 141 L HA 0.303 4.642 4.340 -0.001 0.000 0.268 141 L C 0.059 176.833 176.870 -0.161 0.000 1.158 141 L CA -0.621 54.219 54.840 -0.001 0.000 0.819 141 L CB 0.455 42.530 42.059 0.028 0.000 1.112 141 L HN 0.141 nan 8.230 nan 0.000 0.458 142 L N 5.228 126.282 121.223 -0.281 0.000 2.292 142 L HA 0.448 4.787 4.340 -0.001 0.000 0.284 142 L C -1.954 174.724 176.870 -0.321 0.000 1.065 142 L CA -1.389 53.166 54.840 -0.476 0.000 0.806 142 L CB 0.662 42.369 42.059 -0.588 0.000 1.175 142 L HN 0.346 nan 8.230 nan 0.000 0.431 143 P HA 0.098 nan 4.420 nan 0.000 0.269 143 P C -0.741 176.476 177.300 -0.138 0.000 1.209 143 P CA -0.140 62.834 63.100 -0.211 0.000 0.776 143 P CB 0.772 32.275 31.700 -0.328 0.000 0.876 144 D N -0.459 119.905 120.400 -0.061 0.000 2.349 144 D HA -0.040 4.600 4.640 -0.001 0.000 0.224 144 D C 0.283 176.692 176.300 0.182 0.000 1.029 144 D CA 0.796 54.788 54.000 -0.013 0.000 0.879 144 D CB -0.122 40.669 40.800 -0.015 0.000 0.906 144 D HN 0.381 nan 8.370 nan 0.000 0.528 145 D N 0.933 121.430 120.400 0.161 0.000 2.346 145 D HA 0.029 4.669 4.640 -0.001 0.000 0.260 145 D C -1.626 174.822 176.300 0.247 0.000 1.252 145 D CA -1.768 52.335 54.000 0.172 0.000 0.895 145 D CB 1.810 42.690 40.800 0.132 0.000 1.097 145 D HN -0.043 nan 8.370 nan 0.000 0.489 146 P HA -0.020 nan 4.420 nan 0.000 0.226 146 P C 0.567 177.740 177.300 -0.212 0.000 1.153 146 P CA 0.660 63.729 63.100 -0.053 0.000 0.777 146 P CB 0.381 31.979 31.700 -0.170 0.000 0.794 147 E N -0.632 119.521 120.200 -0.079 0.000 2.465 147 E HA 0.210 4.560 4.350 -0.001 0.000 0.191 147 E C 0.393 177.010 176.600 0.028 0.000 1.053 147 E CA -0.361 55.981 56.400 -0.097 0.000 0.869 147 E CB 0.090 29.769 29.700 -0.036 0.000 0.977 147 E HN 0.146 nan 8.360 nan 0.000 0.483 148 A N 1.350 124.261 122.820 0.152 0.000 2.407 148 A HA 0.183 4.503 4.320 -0.001 0.000 0.248 148 A C -0.092 177.719 177.584 0.378 0.000 1.082 148 A CA -0.125 52.077 52.037 0.276 0.000 0.785 148 A CB 0.149 19.313 19.000 0.273 0.000 1.020 148 A HN 0.155 nan 8.150 nan 0.000 0.489 149 N N -0.319 118.600 118.700 0.366 0.000 2.473 149 N HA 0.514 5.254 4.740 -0.001 0.000 0.291 149 N C -1.308 174.429 175.510 0.379 0.000 1.083 149 N CA -0.430 52.868 53.050 0.414 0.000 0.951 149 N CB 1.905 40.620 38.487 0.380 0.000 1.164 149 N HN 0.303 nan 8.380 nan 0.000 0.480 150 V N 3.210 123.319 119.914 0.325 0.000 2.398 150 V HA 0.331 4.450 4.120 -0.001 0.000 0.282 150 V C -0.334 175.893 176.094 0.222 0.000 1.014 150 V CA -0.566 61.883 62.300 0.248 0.000 0.838 150 V CB 0.517 32.370 31.823 0.050 0.000 1.018 150 V HN 0.592 nan 8.190 nan 0.000 0.432 151 I N 5.464 126.178 120.570 0.239 0.000 2.395 151 I HA 0.439 4.608 4.170 -0.001 0.000 0.289 151 I C 0.032 176.254 176.117 0.175 0.000 1.023 151 I CA 0.060 61.457 61.300 0.162 0.000 1.350 151 I CB 1.213 39.276 38.000 0.104 0.000 1.409 151 I HN 0.459 nan 8.210 nan 0.000 0.507 152 M N 7.805 127.485 119.600 0.132 0.000 2.022 152 M HA 0.418 4.898 4.480 -0.001 0.000 0.298 152 M C -1.182 175.174 176.300 0.094 0.000 0.909 152 M CA -0.299 55.095 55.300 0.157 0.000 0.914 152 M CB 1.353 34.060 32.600 0.179 0.000 1.486 152 M HN 0.356 nan 8.290 nan 0.000 0.415 153 L N 3.281 124.549 121.223 0.076 0.000 2.255 153 L HA 0.852 5.191 4.340 -0.001 0.000 0.289 153 L C -0.029 176.909 176.870 0.114 0.000 1.046 153 L CA -0.512 54.373 54.840 0.075 0.000 0.816 153 L CB 0.809 42.894 42.059 0.044 0.000 1.197 153 L HN 0.741 nan 8.230 nan 0.000 0.427 154 A N 2.245 125.170 122.820 0.174 0.000 2.449 154 A HA 0.871 5.190 4.320 -0.001 0.000 0.302 154 A C -0.288 177.515 177.584 0.365 0.000 1.048 154 A CA -0.502 51.659 52.037 0.206 0.000 0.708 154 A CB 1.963 21.029 19.000 0.111 0.000 1.274 154 A HN 0.593 nan 8.150 nan 0.000 0.410 155 T N -0.784 113.946 114.554 0.294 0.000 2.893 155 T HA 0.708 5.058 4.350 -0.001 0.000 0.291 155 T C 0.882 175.776 174.700 0.323 0.000 1.028 155 T CA 0.503 62.786 62.100 0.305 0.000 0.995 155 T CB 1.186 70.146 68.868 0.154 0.000 1.051 155 T HN 2.597 nan 8.240 nan 0.000 0.470 156 G N 2.770 111.769 108.800 0.332 0.000 2.665 156 G HA2 -0.407 3.553 3.960 -0.001 0.000 0.326 156 G HA3 -0.407 3.553 3.960 -0.001 0.000 0.326 156 G C 1.163 176.295 174.900 0.387 0.000 1.231 156 G CA 1.872 47.152 45.100 0.300 0.000 0.992 156 G HN 2.004 nan 8.290 nan 0.000 0.549 157 T N -0.889 113.841 114.554 0.293 0.000 3.113 157 T HA 0.378 4.727 4.350 -0.001 0.000 0.256 157 T C 2.244 177.099 174.700 0.258 0.000 1.131 157 T CA 1.283 63.553 62.100 0.283 0.000 1.074 157 T CB 0.122 69.169 68.868 0.299 0.000 0.944 157 T HN 1.571 nan 8.240 nan 0.000 0.516 158 G N 1.390 110.332 108.800 0.237 0.000 2.708 158 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.210 158 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.210 158 G C 1.197 176.123 174.900 0.043 0.000 1.141 158 G CA 0.233 45.426 45.100 0.155 0.000 0.788 158 G HN 0.512 nan 8.290 nan 0.000 0.531 159 I N 1.374 121.950 120.570 0.010 0.000 2.454 159 I HA -0.030 4.139 4.170 -0.001 0.000 0.254 159 I C 2.792 178.775 176.117 -0.224 0.000 1.156 159 I CA 0.863 62.033 61.300 -0.216 0.000 1.433 159 I CB -0.202 37.617 38.000 -0.302 0.000 1.082 159 I HN 0.171 nan 8.210 nan 0.000 0.432 160 A N 1.810 124.560 122.820 -0.118 0.000 1.883 160 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 160 A C 0.117 177.480 177.584 -0.368 0.000 1.186 160 A CA 2.029 53.948 52.037 -0.196 0.000 0.624 160 A CB -2.233 16.727 19.000 -0.066 0.000 0.822 160 A HN 0.436 nan 8.150 nan 0.000 0.444 161 P HA -0.139 nan 4.420 nan 0.000 0.219 161 P C 1.360 177.963 177.300 -1.161 0.000 1.150 161 P CA 1.118 63.816 63.100 -0.671 0.000 0.814 161 P CB -0.249 31.187 31.700 -0.441 0.000 0.787 162 M N -0.249 118.926 119.600 -0.708 0.000 2.159 162 M HA -0.097 4.382 4.480 -0.001 0.000 0.263 162 M C 2.366 178.348 176.300 -0.529 0.000 1.063 162 M CA 1.425 56.408 55.300 -0.529 0.000 1.110 162 M CB -1.837 30.610 32.600 -0.254 0.000 1.374 162 M HN -0.028 nan 8.290 nan 0.000 0.411 163 R N 0.307 120.423 120.500 -0.640 0.000 2.115 163 R HA -0.126 4.214 4.340 -0.001 0.000 0.230 163 R C 2.143 177.970 176.300 -0.788 0.000 1.111 163 R CA 1.947 57.501 56.100 -0.911 0.000 0.976 163 R CB -0.167 29.363 30.300 -1.282 0.000 0.870 163 R HN 0.564 nan 8.270 nan 0.000 0.445 164 T N -1.864 112.295 114.554 -0.658 0.000 2.904 164 T HA -0.090 4.260 4.350 -0.001 0.000 0.267 164 T C 1.612 176.163 174.700 -0.248 0.000 1.059 164 T CA 0.738 62.576 62.100 -0.437 0.000 1.137 164 T CB -0.326 68.298 68.868 -0.407 0.000 0.879 164 T HN 0.176 nan 8.240 nan 0.000 0.467 165 Y N 1.584 121.702 120.300 -0.303 0.000 2.184 165 Y HA 0.297 4.846 4.550 -0.002 0.000 0.290 165 Y C 2.457 178.182 175.900 -0.291 0.000 1.129 165 Y CA -0.310 57.583 58.100 -0.346 0.000 1.144 165 Y CB -1.024 37.172 38.460 -0.441 0.000 0.995 165 Y HN 0.185 nan 8.280 nan 0.000 0.513 166 L N -2.009 119.192 121.223 -0.036 0.000 2.093 166 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 166 L C 2.486 179.467 176.870 0.185 0.000 1.085 166 L CA 1.188 56.039 54.840 0.020 0.000 0.755 166 L CB -0.554 41.580 42.059 0.126 0.000 0.904 166 L HN 0.380 nan 8.230 nan 0.000 0.435 167 W N 0.405 121.591 121.300 -0.188 0.000 2.381 167 W HA -0.186 4.473 4.660 -0.002 0.000 0.301 167 W C 2.841 179.296 176.519 -0.106 0.000 1.205 167 W CA 0.587 57.859 57.345 -0.120 0.000 1.285 167 W CB -0.073 29.317 29.460 -0.116 0.000 1.133 167 W HN 0.179 nan 8.180 nan 0.000 0.521 168 R N 0.322 120.892 120.500 0.117 0.000 2.115 168 R HA -0.161 4.178 4.340 -0.001 0.000 0.230 168 R C 2.080 178.383 176.300 0.005 0.000 1.111 168 R CA 1.444 57.578 56.100 0.056 0.000 0.976 168 R CB -0.405 29.884 30.300 -0.017 0.000 0.870 168 R HN 0.131 nan 8.270 nan 0.000 0.445 169 M N -0.908 118.551 119.600 -0.234 0.000 2.123 169 M HA -0.021 4.459 4.480 -0.001 0.000 0.263 169 M C 0.735 176.599 176.300 -0.726 0.000 1.069 169 M CA 1.560 56.456 55.300 -0.673 0.000 1.133 169 M CB 0.252 31.911 32.600 -1.567 0.000 1.356 169 M HN 0.107 nan 8.290 nan 0.000 0.415 170 F N -1.151 118.669 119.950 -0.215 0.000 2.767 170 F HA 0.274 4.801 4.527 0.000 0.000 0.323 170 F C 0.333 176.032 175.800 -0.168 0.000 1.091 170 F CA -0.540 57.261 58.000 -0.331 0.000 1.192 170 F CB 0.222 38.977 39.000 -0.407 0.000 1.056 170 F HN -0.318 nan 8.300 nan 0.000 0.571 171 K N 1.660 122.041 120.400 -0.032 0.000 2.276 171 K HA 0.081 4.401 4.320 -0.001 0.000 0.283 171 K C 0.595 177.196 176.600 0.002 0.000 1.044 171 K CA 0.038 56.275 56.287 -0.084 0.000 0.944 171 K CB 0.862 33.264 32.500 -0.162 0.000 1.012 171 K HN 0.000 nan 8.250 nan 0.000 0.472 172 D N 2.220 122.630 120.400 0.016 0.000 2.133 172 D HA -0.190 4.449 4.640 -0.001 0.000 0.195 172 D C 1.453 177.762 176.300 0.015 0.000 0.997 172 D CA 1.651 55.673 54.000 0.036 0.000 0.840 172 D CB 0.204 41.018 40.800 0.023 0.000 0.947 172 D HN 0.640 nan 8.370 nan 0.000 0.452 173 A N 0.881 123.699 122.820 -0.003 0.000 2.014 173 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 173 A C 2.039 179.617 177.584 -0.009 0.000 1.163 173 A CA 1.021 53.053 52.037 -0.009 0.000 0.652 173 A CB -0.119 18.876 19.000 -0.009 0.000 0.808 173 A HN 0.039 nan 8.150 nan 0.000 0.449 174 E N 0.198 120.409 120.200 0.019 0.000 2.046 174 E HA -0.118 4.231 4.350 -0.001 0.000 0.190 174 E C 2.222 178.852 176.600 0.049 0.000 0.982 174 E CA 0.673 57.106 56.400 0.056 0.000 0.800 174 E CB -0.361 29.394 29.700 0.091 0.000 0.756 174 E HN 0.557 nan 8.360 nan 0.000 0.449 175 R N 0.678 121.201 120.500 0.039 0.000 2.096 175 R HA -0.109 4.231 4.340 -0.001 0.000 0.240 175 R C 2.285 178.602 176.300 0.027 0.000 1.139 175 R CA 1.362 57.485 56.100 0.038 0.000 0.952 175 R CB -0.471 29.857 30.300 0.048 0.000 0.854 175 R HN 0.095 nan 8.270 nan 0.000 0.436 176 A N 0.932 123.758 122.820 0.011 0.000 2.015 176 A HA -0.010 4.310 4.320 -0.001 0.000 0.219 176 A C 2.194 179.762 177.584 -0.027 0.000 1.163 176 A CA 1.555 53.589 52.037 -0.005 0.000 0.646 176 A CB -0.244 18.749 19.000 -0.011 0.000 0.806 176 A HN 0.397 nan 8.150 nan 0.000 0.448 177 A N -0.620 122.169 122.820 -0.052 0.000 2.147 177 A HA 0.130 4.450 4.320 -0.001 0.000 0.211 177 A C 0.486 178.050 177.584 -0.033 0.000 1.160 177 A CA 0.161 52.125 52.037 -0.122 0.000 0.781 177 A CB 0.029 18.831 19.000 -0.329 0.000 0.842 177 A HN 0.419 nan 8.150 nan 0.000 0.475 178 N N 0.296 119.023 118.700 0.045 0.000 2.904 178 N HA 0.249 4.988 4.740 -0.001 0.000 0.257 178 N C -2.568 172.991 175.510 0.082 0.000 1.363 178 N CA -1.312 51.800 53.050 0.104 0.000 0.856 178 N CB 1.041 39.636 38.487 0.179 0.000 1.166 178 N HN 0.024 nan 8.380 nan 0.000 0.499 179 P HA -0.139 nan 4.420 nan 0.000 0.217 179 P C 1.039 178.368 177.300 0.049 0.000 1.148 179 P CA 1.332 64.455 63.100 0.038 0.000 0.828 179 P CB 0.562 32.278 31.700 0.026 0.000 0.783 180 E N -2.121 118.123 120.200 0.075 0.000 2.170 180 E HA -0.090 4.259 4.350 -0.001 0.000 0.191 180 E C 0.290 176.976 176.600 0.143 0.000 0.981 180 E CA 0.615 57.068 56.400 0.088 0.000 0.830 180 E CB -0.281 29.471 29.700 0.085 0.000 0.775 180 E HN 0.327 nan 8.360 nan 0.000 0.470 181 Y N 2.689 122.995 120.300 0.011 0.000 2.717 181 Y HA 0.132 4.682 4.550 -0.000 0.000 0.329 181 Y C -0.433 175.477 175.900 0.016 0.000 1.017 181 Y CA -0.638 57.469 58.100 0.012 0.000 1.275 181 Y CB 0.299 38.757 38.460 -0.003 0.000 1.109 181 Y HN -0.233 nan 8.280 nan 0.000 0.511 182 Q N 6.578 126.228 119.800 -0.250 0.000 2.560 182 Q HA 0.117 4.457 4.340 -0.001 0.000 0.238 182 Q C -0.827 174.965 176.000 -0.347 0.000 1.079 182 Q CA -0.688 54.980 55.803 -0.224 0.000 0.866 182 Q CB 0.759 29.441 28.738 -0.094 0.000 1.153 182 Q HN 0.672 nan 8.270 nan 0.000 0.530 183 F N 3.095 122.627 119.950 -0.697 0.000 2.608 183 F HA -0.101 4.425 4.527 -0.001 0.000 0.380 183 F C 1.122 176.771 175.800 -0.253 0.000 1.083 183 F CA 0.907 58.529 58.000 -0.630 0.000 1.266 183 F CB 0.553 39.110 39.000 -0.738 0.000 1.076 183 F HN 0.354 nan 8.300 nan 0.000 0.574 184 K N 3.395 123.250 120.400 -0.908 0.000 2.586 184 K HA 0.373 4.692 4.320 -0.001 0.000 0.198 184 K C 0.585 176.822 176.600 -0.605 0.000 1.170 184 K CA -0.032 55.939 56.287 -0.527 0.000 1.069 184 K CB 0.044 32.394 32.500 -0.250 0.000 0.944 184 K HN 0.656 nan 8.250 nan 0.000 0.572 185 G N 1.120 109.156 108.800 -1.274 0.000 2.546 185 G HA2 0.308 4.268 3.960 -0.001 0.000 0.239 185 G HA3 0.308 4.268 3.960 -0.001 0.000 0.239 185 G C -1.133 173.783 174.900 0.026 0.000 1.476 185 G CA -0.460 44.311 45.100 -0.548 0.000 1.064 185 G HN 0.179 nan 8.290 nan 0.000 0.561 186 F N 0.736 120.834 119.950 0.247 0.000 2.520 186 F HA 0.630 5.157 4.527 -0.001 0.000 0.322 186 F C 0.001 176.141 175.800 0.567 0.000 1.103 186 F CA -1.354 56.885 58.000 0.399 0.000 0.926 186 F CB 2.173 41.315 39.000 0.237 0.000 1.154 186 F HN 0.508 nan 8.300 nan 0.000 0.453 187 S N 4.665 120.306 115.700 -0.098 0.000 2.536 187 S HA 0.633 5.103 4.470 -0.001 0.000 0.287 187 S C -1.967 172.474 174.600 -0.265 0.000 1.101 187 S CA -0.630 57.535 58.200 -0.057 0.000 0.950 187 S CB 1.987 65.321 63.200 0.224 0.000 1.056 187 S HN 0.766 nan 8.310 nan 0.000 0.481 188 W N 3.863 124.996 121.300 -0.278 0.000 2.687 188 W HA 0.565 5.224 4.660 -0.001 0.000 0.328 188 W C -2.220 174.299 176.519 -0.000 0.000 1.012 188 W CA -1.722 55.466 57.345 -0.262 0.000 1.262 188 W CB 1.428 30.734 29.460 -0.256 0.000 1.331 188 W HN 0.724 nan 8.180 nan 0.000 0.433 189 L N 7.331 128.797 121.223 0.404 0.000 2.265 189 L HA 0.611 4.950 4.340 -0.001 0.000 0.289 189 L C -1.133 175.870 176.870 0.221 0.000 1.033 189 L CA -0.477 54.544 54.840 0.302 0.000 0.814 189 L CB 1.369 43.691 42.059 0.439 0.000 1.203 189 L HN 0.075 nan 8.230 nan 0.000 0.423 190 V N 6.352 126.339 119.914 0.122 0.000 2.333 190 V HA 0.364 4.483 4.120 -0.001 0.000 0.274 190 V C -0.515 175.766 176.094 0.313 0.000 1.028 190 V CA -0.402 61.993 62.300 0.159 0.000 0.851 190 V CB 0.683 32.519 31.823 0.021 0.000 1.000 190 V HN 0.611 nan 8.190 nan 0.000 0.456 191 F N 4.004 124.073 119.950 0.199 0.000 2.449 191 F HA 0.832 5.359 4.527 -0.000 0.000 0.342 191 F C 0.435 176.380 175.800 0.241 0.000 1.127 191 F CA -1.618 56.526 58.000 0.241 0.000 0.975 191 F CB 1.702 40.904 39.000 0.337 0.000 1.146 191 F HN 0.504 nan 8.300 nan 0.000 0.444 192 G N 5.796 114.699 108.800 0.171 0.000 2.437 192 G HA2 0.602 4.561 3.960 -0.001 0.000 0.315 192 G HA3 0.602 4.561 3.960 -0.001 0.000 0.315 192 G C -1.528 173.250 174.900 -0.205 0.000 1.210 192 G CA -0.526 44.570 45.100 -0.006 0.000 0.943 192 G HN 0.927 nan 8.290 nan 0.000 0.471 193 V N 0.311 120.058 119.914 -0.278 0.000 3.181 193 V HA 0.746 4.866 4.120 -0.001 0.000 0.308 193 V C -2.313 173.691 176.094 -0.150 0.000 1.214 193 V CA -1.969 60.173 62.300 -0.264 0.000 1.053 193 V CB 2.243 33.784 31.823 -0.469 0.000 1.069 193 V HN 0.387 nan 8.190 nan 0.000 0.441 194 P HA 0.133 nan 4.420 nan 0.000 0.224 194 P C 0.539 177.784 177.300 -0.091 0.000 1.159 194 P CA 1.341 64.401 63.100 -0.066 0.000 0.824 194 P CB 0.352 32.043 31.700 -0.015 0.000 0.833 195 T N -5.349 109.141 114.554 -0.107 0.000 2.864 195 T HA 0.391 4.740 4.350 -0.001 0.000 0.289 195 T C 0.981 175.592 174.700 -0.148 0.000 1.082 195 T CA -0.295 61.742 62.100 -0.105 0.000 1.009 195 T CB 1.020 69.847 68.868 -0.070 0.000 1.234 195 T HN -0.320 nan 8.240 nan 0.000 0.526 196 T N 1.901 116.374 114.554 -0.134 0.000 2.857 196 T HA 0.113 4.462 4.350 -0.001 0.000 0.266 196 T C -0.918 173.704 174.700 -0.130 0.000 1.048 196 T CA 1.157 63.157 62.100 -0.165 0.000 1.139 196 T CB -1.073 67.722 68.868 -0.122 0.000 0.874 196 T HN 0.606 nan 8.240 nan 0.000 0.455 197 P HA 0.021 nan 4.420 nan 0.000 0.231 197 P C 0.385 177.644 177.300 -0.068 0.000 1.158 197 P CA 0.932 63.994 63.100 -0.063 0.000 0.763 197 P CB -0.291 31.383 31.700 -0.044 0.000 0.805 198 N N -0.663 117.981 118.700 -0.093 0.000 2.280 198 N HA 0.143 4.883 4.740 -0.001 0.000 0.192 198 N C 0.351 175.792 175.510 -0.115 0.000 1.109 198 N CA -0.185 52.811 53.050 -0.089 0.000 0.855 198 N CB -0.148 38.283 38.487 -0.093 0.000 0.974 198 N HN 0.119 nan 8.380 nan 0.000 0.482 199 I N 2.508 122.999 120.570 -0.131 0.000 2.372 199 I HA 0.040 4.209 4.170 -0.001 0.000 0.298 199 I C -0.282 175.917 176.117 0.136 0.000 1.137 199 I CA -0.242 61.030 61.300 -0.045 0.000 1.314 199 I CB -0.024 37.879 38.000 -0.162 0.000 1.444 199 I HN -0.045 nan 8.210 nan 0.000 0.541 200 L N 7.487 128.862 121.223 0.253 0.000 2.455 200 L HA 0.050 4.389 4.340 -0.001 0.000 0.272 200 L C 0.089 176.990 176.870 0.050 0.000 1.174 200 L CA -0.324 54.497 54.840 -0.031 0.000 0.869 200 L CB -0.518 41.497 42.059 -0.073 0.000 1.130 200 L HN 0.555 nan 8.230 nan 0.000 0.474 201 Y N 0.708 121.113 120.300 0.174 0.000 3.589 201 Y HA -0.314 4.236 4.550 -0.001 0.000 0.218 201 Y C 1.618 177.678 175.900 0.267 0.000 1.234 201 Y CA 0.990 59.211 58.100 0.201 0.000 1.576 201 Y CB -1.807 36.771 38.460 0.197 0.000 1.487 201 Y HN 0.665 nan 8.280 nan 0.000 0.616 202 K N 0.632 121.211 120.400 0.298 0.000 2.026 202 K HA -0.237 4.082 4.320 -0.001 0.000 0.208 202 K C 1.548 178.314 176.600 0.277 0.000 1.048 202 K CA 2.108 58.577 56.287 0.304 0.000 0.929 202 K CB 0.050 32.650 32.500 0.166 0.000 0.713 202 K HN 0.446 nan 8.250 nan 0.000 0.439 203 E N 0.846 121.168 120.200 0.203 0.000 2.085 203 E HA -0.174 4.175 4.350 -0.001 0.000 0.194 203 E C 1.813 178.510 176.600 0.162 0.000 0.994 203 E CA 1.709 58.203 56.400 0.156 0.000 0.801 203 E CB 0.013 29.780 29.700 0.111 0.000 0.743 203 E HN 0.428 nan 8.360 nan 0.000 0.453 204 E N -0.177 120.149 120.200 0.209 0.000 2.216 204 E HA -0.021 4.328 4.350 -0.001 0.000 0.192 204 E C 2.028 178.714 176.600 0.144 0.000 0.988 204 E CA 0.235 56.709 56.400 0.124 0.000 0.834 204 E CB 0.034 29.829 29.700 0.158 0.000 0.772 204 E HN 0.195 nan 8.360 nan 0.000 0.479 205 L N 0.961 122.381 121.223 0.329 0.000 2.027 205 L HA -0.185 4.155 4.340 -0.001 0.000 0.206 205 L C 2.228 179.304 176.870 0.343 0.000 1.074 205 L CA 1.321 56.395 54.840 0.389 0.000 0.745 205 L CB -0.238 42.121 42.059 0.500 0.000 0.898 205 L HN 0.126 nan 8.230 nan 0.000 0.433 206 E N -0.410 119.956 120.200 0.277 0.000 2.152 206 E HA -0.245 4.105 4.350 -0.001 0.000 0.192 206 E C 2.003 178.683 176.600 0.133 0.000 0.983 206 E CA 0.833 57.355 56.400 0.202 0.000 0.818 206 E CB 0.037 29.854 29.700 0.195 0.000 0.758 206 E HN 0.440 nan 8.360 nan 0.000 0.467 207 E N 1.101 121.362 120.200 0.101 0.000 2.106 207 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 207 E C 2.082 178.703 176.600 0.036 0.000 0.984 207 E CA 0.668 57.095 56.400 0.044 0.000 0.806 207 E CB 0.019 29.725 29.700 0.009 0.000 0.750 207 E HN 0.233 nan 8.360 nan 0.000 0.458 208 I N 1.050 121.642 120.570 0.037 0.000 2.286 208 I HA -0.277 3.893 4.170 -0.001 0.000 0.248 208 I C 2.760 178.939 176.117 0.103 0.000 1.115 208 I CA 1.209 62.515 61.300 0.009 0.000 1.392 208 I CB -0.288 37.626 38.000 -0.145 0.000 1.065 208 I HN 0.282 nan 8.210 nan 0.000 0.418 209 Q N 0.275 120.213 119.800 0.231 0.000 2.369 209 Q HA -0.182 4.157 4.340 -0.001 0.000 0.206 209 Q C 2.063 178.097 176.000 0.057 0.000 0.963 209 Q CA 0.850 56.766 55.803 0.187 0.000 0.894 209 Q CB 0.275 29.063 28.738 0.083 0.000 0.965 209 Q HN 0.491 nan 8.270 nan 0.000 0.475 210 Q N 0.346 120.168 119.800 0.036 0.000 2.096 210 Q HA -0.074 4.266 4.340 -0.001 0.000 0.197 210 Q C 1.710 177.671 176.000 -0.065 0.000 0.964 210 Q CA 1.130 56.926 55.803 -0.011 0.000 0.838 210 Q CB 0.055 28.788 28.738 -0.008 0.000 0.906 210 Q HN 0.258 nan 8.270 nan 0.000 0.444 211 K N -0.451 119.895 120.400 -0.091 0.000 2.097 211 K HA -0.092 4.227 4.320 -0.001 0.000 0.205 211 K C 0.243 176.547 176.600 -0.494 0.000 1.050 211 K CA 0.950 57.061 56.287 -0.294 0.000 0.938 211 K CB 0.140 32.465 32.500 -0.291 0.000 0.718 211 K HN 0.110 nan 8.250 nan 0.000 0.442 212 Y N 0.044 120.287 120.300 -0.094 0.000 2.495 212 Y HA 0.196 4.746 4.550 -0.001 0.000 0.362 212 Y C -1.993 173.880 175.900 -0.045 0.000 0.956 212 Y CA -2.185 55.859 58.100 -0.092 0.000 1.127 212 Y CB 0.988 39.285 38.460 -0.273 0.000 1.173 212 Y HN 0.037 nan 8.280 nan 0.000 0.639 213 P HA -0.111 nan 4.420 nan 0.000 0.226 213 P C 0.398 177.734 177.300 0.060 0.000 1.153 213 P CA 1.435 64.552 63.100 0.028 0.000 0.777 213 P CB 0.636 32.325 31.700 -0.018 0.000 0.794 214 D N -0.844 119.618 120.400 0.103 0.000 2.360 214 D HA 0.050 4.689 4.640 -0.001 0.000 0.210 214 D C 1.009 177.462 176.300 0.256 0.000 1.047 214 D CA 0.440 54.501 54.000 0.101 0.000 0.854 214 D CB 0.022 40.855 40.800 0.055 0.000 0.936 214 D HN 0.286 nan 8.370 nan 0.000 0.514 215 N N -0.931 117.995 118.700 0.377 0.000 2.257 215 N HA 0.070 4.810 4.740 -0.001 0.000 0.200 215 N C -0.563 175.304 175.510 0.596 0.000 1.163 215 N CA -0.158 53.231 53.050 0.565 0.000 0.891 215 N CB 1.152 39.971 38.487 0.554 0.000 1.067 215 N HN -0.090 nan 8.380 nan 0.000 0.497 216 F N 1.617 121.647 119.950 0.133 0.000 2.562 216 F HA 0.486 5.013 4.527 0.000 0.000 0.319 216 F C -0.992 174.803 175.800 -0.010 0.000 1.154 216 F CA -1.342 56.626 58.000 -0.054 0.000 0.931 216 F CB 1.218 40.016 39.000 -0.336 0.000 1.198 216 F HN -0.310 nan 8.300 nan 0.000 0.444 217 R N 6.263 126.396 120.500 -0.611 0.000 2.387 217 R HA 0.668 5.008 4.340 -0.001 0.000 0.314 217 R C -2.004 173.703 176.300 -0.988 0.000 0.958 217 R CA -0.893 54.781 56.100 -0.710 0.000 0.846 217 R CB 1.401 31.312 30.300 -0.649 0.000 1.147 217 R HN 0.700 nan 8.270 nan 0.000 0.447 218 L N 3.751 124.469 121.223 -0.842 0.000 2.287 218 L HA 0.488 4.827 4.340 -0.001 0.000 0.287 218 L C -1.266 175.386 176.870 -0.363 0.000 1.022 218 L CA 0.241 54.725 54.840 -0.592 0.000 0.814 218 L CB 2.034 43.786 42.059 -0.511 0.000 1.217 218 L HN 0.622 nan 8.230 nan 0.000 0.420 219 T N 4.694 119.162 114.554 -0.144 0.000 2.812 219 T HA 0.533 4.882 4.350 -0.001 0.000 0.282 219 T C -1.103 173.611 174.700 0.023 0.000 0.990 219 T CA -0.175 61.917 62.100 -0.013 0.000 0.960 219 T CB 0.701 69.741 68.868 0.286 0.000 0.948 219 T HN 0.256 nan 8.240 nan 0.000 0.438 220 Y N 1.068 121.473 120.300 0.175 0.000 2.420 220 Y HA 0.657 5.206 4.550 -0.001 0.000 0.334 220 Y C 0.272 176.227 175.900 0.092 0.000 1.094 220 Y CA -1.689 56.490 58.100 0.131 0.000 1.126 220 Y CB 1.470 39.979 38.460 0.082 0.000 1.217 220 Y HN 0.755 nan 8.280 nan 0.000 0.462 221 A N 4.122 127.077 122.820 0.225 0.000 2.483 221 A HA 0.674 4.994 4.320 -0.001 0.000 0.308 221 A C -1.057 176.519 177.584 -0.014 0.000 1.291 221 A CA -0.491 51.604 52.037 0.097 0.000 0.774 221 A CB -0.529 18.532 19.000 0.102 0.000 1.134 221 A HN 0.717 nan 8.150 nan 0.000 0.471 222 I N 2.866 123.406 120.570 -0.050 0.000 2.330 222 I HA 0.135 4.305 4.170 -0.001 0.000 0.286 222 I C 1.524 177.548 176.117 -0.156 0.000 1.025 222 I CA -0.256 60.973 61.300 -0.117 0.000 1.197 222 I CB 1.715 39.646 38.000 -0.115 0.000 1.358 222 I HN 0.713 nan 8.210 nan 0.000 0.467 223 S N 5.448 121.017 115.700 -0.219 0.000 2.382 223 S HA -0.084 4.385 4.470 -0.001 0.000 0.228 223 S C 1.740 176.225 174.600 -0.191 0.000 1.027 223 S CA 0.655 58.654 58.200 -0.335 0.000 0.991 223 S CB -0.101 62.823 63.200 -0.460 0.000 0.823 223 S HN 0.574 nan 8.310 nan 0.000 0.469 224 R N 1.235 121.665 120.500 -0.118 0.000 2.313 224 R HA 0.251 4.590 4.340 -0.001 0.000 0.199 224 R C 0.791 177.052 176.300 -0.064 0.000 0.958 224 R CA 0.504 56.560 56.100 -0.073 0.000 1.047 224 R CB -0.277 29.994 30.300 -0.049 0.000 0.955 224 R HN 0.665 nan 8.270 nan 0.000 0.481 225 E N -0.234 119.921 120.200 -0.075 0.000 2.572 225 E HA 0.124 4.473 4.350 -0.001 0.000 0.220 225 E C -0.279 176.293 176.600 -0.047 0.000 0.945 225 E CA 0.049 56.417 56.400 -0.054 0.000 1.070 225 E CB 0.943 30.611 29.700 -0.053 0.000 1.090 225 E HN 0.160 nan 8.360 nan 0.000 0.506 226 Q N 0.794 120.554 119.800 -0.067 0.000 2.315 226 Q HA 0.364 4.704 4.340 -0.001 0.000 0.273 226 Q C -1.064 174.890 176.000 -0.076 0.000 1.053 226 Q CA -0.880 54.891 55.803 -0.055 0.000 0.817 226 Q CB 2.222 30.936 28.738 -0.041 0.000 1.326 226 Q HN -0.208 nan 8.270 nan 0.000 0.423 227 K N 1.876 122.247 120.400 -0.048 0.000 2.164 227 K HA 0.347 4.666 4.320 -0.001 0.000 0.258 227 K C -0.261 176.320 176.600 -0.030 0.000 0.951 227 K CA -0.709 55.551 56.287 -0.045 0.000 0.844 227 K CB 1.225 33.710 32.500 -0.025 0.000 1.099 227 K HN 0.696 nan 8.250 nan 0.000 0.435 228 N N 1.027 119.711 118.700 -0.026 0.000 2.347 228 N HA 0.172 4.912 4.740 -0.001 0.000 0.253 228 N C -2.076 173.433 175.510 -0.002 0.000 1.274 228 N CA -1.149 51.896 53.050 -0.007 0.000 0.941 228 N CB -0.259 38.234 38.487 0.010 0.000 1.200 228 N HN 0.121 nan 8.380 nan 0.000 0.514 229 P HA -0.062 nan 4.420 nan 0.000 0.228 229 P C 0.314 177.616 177.300 0.003 0.000 1.151 229 P CA 1.170 64.270 63.100 -0.001 0.000 0.770 229 P CB 0.152 31.850 31.700 -0.004 0.000 0.786 230 Q N -1.913 117.892 119.800 0.008 0.000 2.360 230 Q HA 0.300 4.639 4.340 -0.001 0.000 0.202 230 Q C 1.484 177.491 176.000 0.011 0.000 0.915 230 Q CA 0.744 56.553 55.803 0.011 0.000 0.943 230 Q CB -0.430 28.319 28.738 0.018 0.000 1.064 230 Q HN 0.176 nan 8.270 nan 0.000 0.511 231 G N -0.929 107.875 108.800 0.007 0.000 2.176 231 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.253 231 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.253 231 G C 0.466 175.369 174.900 0.005 0.000 0.979 231 G CA -0.249 44.853 45.100 0.004 0.000 0.641 231 G HN 0.591 nan 8.290 nan 0.000 0.530 232 G N -0.485 108.324 108.800 0.015 0.000 2.562 232 G HA2 0.561 4.521 3.960 -0.001 0.000 0.275 232 G HA3 0.561 4.521 3.960 -0.001 0.000 0.275 232 G C 0.320 175.210 174.900 -0.016 0.000 1.196 232 G CA -0.574 44.541 45.100 0.025 0.000 0.908 232 G HN 0.524 nan 8.290 nan 0.000 0.524 233 R N -0.698 119.777 120.500 -0.042 0.000 2.679 233 R HA 0.093 4.433 4.340 -0.001 0.000 0.268 233 R C 0.252 176.319 176.300 -0.389 0.000 1.044 233 R CA -0.252 55.720 56.100 -0.213 0.000 1.105 233 R CB 0.440 30.579 30.300 -0.269 0.000 0.989 233 R HN 0.437 nan 8.270 nan 0.000 0.447 234 M N 3.269 122.631 119.600 -0.397 0.000 2.184 234 M HA 0.159 4.639 4.480 -0.001 0.000 0.351 234 M C -1.527 174.458 176.300 -0.524 0.000 1.395 234 M CA 0.538 55.654 55.300 -0.307 0.000 1.117 234 M CB 0.280 32.793 32.600 -0.145 0.000 1.708 234 M HN 0.356 nan 8.290 nan 0.000 0.468 235 Y N 3.311 123.629 120.300 0.030 0.000 2.659 235 Y HA 0.403 4.952 4.550 -0.001 0.000 0.333 235 Y C 0.986 176.917 175.900 0.052 0.000 1.064 235 Y CA -0.870 57.250 58.100 0.034 0.000 1.141 235 Y CB 0.741 39.217 38.460 0.027 0.000 1.316 235 Y HN 0.694 nan 8.280 nan 0.000 0.509 236 I N 0.966 121.686 120.570 0.250 0.000 2.264 236 I HA -0.327 3.842 4.170 -0.001 0.000 0.248 236 I C 2.085 178.287 176.117 0.142 0.000 1.111 236 I CA 1.697 63.102 61.300 0.175 0.000 1.382 236 I CB -0.108 37.992 38.000 0.167 0.000 1.060 236 I HN 0.776 nan 8.210 nan 0.000 0.418 237 Q N -0.115 119.772 119.800 0.146 0.000 2.226 237 Q HA -0.234 4.105 4.340 -0.001 0.000 0.204 237 Q C 1.286 177.341 176.000 0.090 0.000 0.975 237 Q CA 1.565 57.430 55.803 0.104 0.000 0.866 237 Q CB -0.629 28.162 28.738 0.089 0.000 0.915 237 Q HN 0.572 nan 8.270 nan 0.000 0.440 238 D N 0.835 121.303 120.400 0.113 0.000 2.149 238 D HA -0.062 4.578 4.640 -0.001 0.000 0.201 238 D C 2.024 178.357 176.300 0.054 0.000 0.972 238 D CA 0.620 54.666 54.000 0.076 0.000 0.835 238 D CB 0.036 40.883 40.800 0.078 0.000 0.966 238 D HN 0.178 nan 8.370 nan 0.000 0.476 239 R N 0.715 121.270 120.500 0.092 0.000 2.115 239 R HA -0.014 4.325 4.340 -0.001 0.000 0.226 239 R C 2.386 178.779 176.300 0.154 0.000 1.100 239 R CA 0.277 56.459 56.100 0.135 0.000 0.980 239 R CB -0.765 29.661 30.300 0.210 0.000 0.875 239 R HN 0.144 nan 8.270 nan 0.000 0.445 240 V N 1.178 121.145 119.914 0.088 0.000 2.427 240 V HA -0.167 3.952 4.120 -0.001 0.000 0.248 240 V C 2.514 178.622 176.094 0.023 0.000 1.051 240 V CA 1.685 64.009 62.300 0.039 0.000 1.048 240 V CB -0.736 31.098 31.823 0.018 0.000 0.666 240 V HN 0.273 nan 8.190 nan 0.000 0.456 241 A N -0.387 122.441 122.820 0.012 0.000 1.902 241 A HA -0.268 4.051 4.320 -0.001 0.000 0.217 241 A C 2.304 179.869 177.584 -0.032 0.000 1.181 241 A CA 1.957 53.987 52.037 -0.011 0.000 0.623 241 A CB -0.480 18.517 19.000 -0.004 0.000 0.818 241 A HN 0.593 nan 8.150 nan 0.000 0.443 242 E N -0.951 119.203 120.200 -0.077 0.000 2.150 242 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 242 E C 0.517 176.967 176.600 -0.251 0.000 0.985 242 E CA 1.018 57.295 56.400 -0.204 0.000 0.814 242 E CB -0.056 29.442 29.700 -0.337 0.000 0.752 242 E HN 0.863 nan 8.360 nan 0.000 0.466 243 H N -1.479 117.647 119.070 0.093 0.000 2.469 243 H HA 0.344 4.899 4.556 -0.001 0.000 0.286 243 H C 1.054 176.436 175.328 0.091 0.000 1.106 243 H CA 0.173 56.313 56.048 0.154 0.000 1.055 243 H CB 1.058 30.976 29.762 0.260 0.000 1.618 243 H HN 0.167 nan 8.280 nan 0.000 0.559 244 A N 0.545 123.433 122.820 0.114 0.000 1.902 244 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 244 A C 1.754 179.404 177.584 0.111 0.000 1.181 244 A CA 1.849 53.917 52.037 0.052 0.000 0.623 244 A CB -0.075 18.913 19.000 -0.020 0.000 0.818 244 A HN 0.314 nan 8.150 nan 0.000 0.443 245 D N -0.370 120.113 120.400 0.139 0.000 2.117 245 D HA -0.138 4.502 4.640 -0.001 0.000 0.198 245 D C 2.239 178.671 176.300 0.221 0.000 0.982 245 D CA 1.517 55.628 54.000 0.185 0.000 0.828 245 D CB -0.440 40.444 40.800 0.140 0.000 0.967 245 D HN 0.645 nan 8.370 nan 0.000 0.464 246 Q N 0.209 120.156 119.800 0.245 0.000 2.050 246 Q HA -0.076 4.264 4.340 -0.001 0.000 0.202 246 Q C 2.520 178.694 176.000 0.290 0.000 0.980 246 Q CA 0.824 56.804 55.803 0.295 0.000 0.840 246 Q CB -0.170 28.847 28.738 0.464 0.000 0.898 246 Q HN 0.280 nan 8.270 nan 0.000 0.424 247 L N -0.252 121.113 121.223 0.236 0.000 2.191 247 L HA -0.155 4.184 4.340 -0.001 0.000 0.212 247 L C 2.223 179.193 176.870 0.167 0.000 1.103 247 L CA 0.882 55.800 54.840 0.130 0.000 0.769 247 L CB -0.456 41.585 42.059 -0.030 0.000 0.908 247 L HN 0.513 nan 8.230 nan 0.000 0.438 248 W N 0.890 122.166 121.300 -0.039 0.000 2.453 248 W HA -0.155 4.504 4.660 -0.001 0.000 0.289 248 W C 2.013 178.523 176.519 -0.016 0.000 1.215 248 W CA 0.720 58.004 57.345 -0.101 0.000 1.297 248 W CB 0.082 29.450 29.460 -0.154 0.000 1.113 248 W HN 0.211 nan 8.180 nan 0.000 0.551 249 Q N 0.730 120.428 119.800 -0.170 0.000 2.245 249 Q HA -0.108 4.231 4.340 -0.001 0.000 0.201 249 Q C 2.342 178.254 176.000 -0.146 0.000 0.955 249 Q CA 1.161 56.799 55.803 -0.276 0.000 0.870 249 Q CB -0.177 28.517 28.738 -0.074 0.000 0.945 249 Q HN 0.359 nan 8.270 nan 0.000 0.461 250 L N 0.036 121.267 121.223 0.014 0.000 2.109 250 L HA -0.114 4.225 4.340 -0.001 0.000 0.207 250 L C 2.096 179.012 176.870 0.075 0.000 1.086 250 L CA 0.844 55.752 54.840 0.114 0.000 0.760 250 L CB -0.199 42.026 42.059 0.276 0.000 0.910 250 L HN 0.249 nan 8.230 nan 0.000 0.437 251 I N -0.240 120.350 120.570 0.034 0.000 2.614 251 I HA -0.253 3.916 4.170 -0.001 0.000 0.258 251 I C 2.277 178.393 176.117 -0.000 0.000 1.189 251 I CA 1.136 62.504 61.300 0.113 0.000 1.462 251 I CB -0.200 37.965 38.000 0.275 0.000 1.092 251 I HN 0.222 nan 8.210 nan 0.000 0.442 252 K N 0.343 120.563 120.400 -0.300 0.000 2.288 252 K HA -0.087 4.232 4.320 -0.001 0.000 0.201 252 K C 0.954 177.531 176.600 -0.039 0.000 1.048 252 K CA 0.171 56.298 56.287 -0.267 0.000 0.956 252 K CB -0.247 31.951 32.500 -0.503 0.000 0.746 252 K HN 0.226 nan 8.250 nan 0.000 0.461 253 N N 2.394 121.089 118.700 -0.007 0.000 2.454 253 N HA -0.096 4.644 4.740 -0.001 0.000 0.260 253 N C 0.883 176.440 175.510 0.077 0.000 1.218 253 N CA 0.360 53.437 53.050 0.046 0.000 0.904 253 N CB 1.036 39.569 38.487 0.077 0.000 1.065 253 N HN 0.217 nan 8.380 nan 0.000 0.462 254 Q N 2.746 122.586 119.800 0.067 0.000 2.364 254 Q HA -0.092 4.248 4.340 -0.001 0.000 0.209 254 Q C 0.489 176.537 176.000 0.080 0.000 0.977 254 Q CA 1.162 57.001 55.803 0.061 0.000 0.885 254 Q CB 0.086 28.854 28.738 0.049 0.000 0.941 254 Q HN 0.499 nan 8.270 nan 0.000 0.464 255 K N 0.551 121.023 120.400 0.120 0.000 2.367 255 K HA 0.136 4.455 4.320 -0.001 0.000 0.194 255 K C -0.068 176.705 176.600 0.288 0.000 1.027 255 K CA 0.160 56.561 56.287 0.191 0.000 1.075 255 K CB 0.750 33.352 32.500 0.170 0.000 0.845 255 K HN 0.101 nan 8.250 nan 0.000 0.529 256 T N 1.562 116.247 114.554 0.219 0.000 2.851 256 T HA 0.132 4.481 4.350 -0.001 0.000 0.298 256 T C -0.495 174.331 174.700 0.211 0.000 0.977 256 T CA 0.108 62.370 62.100 0.269 0.000 1.126 256 T CB 0.431 69.434 68.868 0.224 0.000 0.916 256 T HN 0.101 nan 8.240 nan 0.000 0.529 257 H N 0.722 119.900 119.070 0.180 0.000 2.621 257 H HA 0.618 5.174 4.556 -0.001 0.000 0.360 257 H C -0.045 175.303 175.328 0.033 0.000 1.163 257 H CA -0.458 55.653 56.048 0.105 0.000 1.194 257 H CB 1.573 31.410 29.762 0.125 0.000 1.649 257 H HN 0.486 nan 8.280 nan 0.000 0.532 258 T N 2.136 116.645 114.554 -0.076 0.000 2.881 258 T HA 0.408 4.757 4.350 -0.001 0.000 0.290 258 T C -1.254 173.121 174.700 -0.540 0.000 1.000 258 T CA -0.723 61.239 62.100 -0.232 0.000 0.978 258 T CB 0.526 69.180 68.868 -0.357 0.000 0.997 258 T HN 0.325 nan 8.240 nan 0.000 0.443 259 Y N 1.765 121.995 120.300 -0.116 0.000 2.376 259 Y HA 0.670 5.220 4.550 -0.001 0.000 0.340 259 Y C 0.013 175.852 175.900 -0.101 0.000 0.965 259 Y CA -1.250 56.807 58.100 -0.072 0.000 1.078 259 Y CB 1.377 39.866 38.460 0.050 0.000 1.193 259 Y HN 0.469 nan 8.280 nan 0.000 0.452 260 I N 3.528 124.106 120.570 0.013 0.000 2.439 260 I HA 0.431 4.600 4.170 -0.001 0.000 0.285 260 I C -1.053 175.105 176.117 0.068 0.000 1.021 260 I CA -0.496 60.816 61.300 0.020 0.000 1.091 260 I CB 1.415 39.400 38.000 -0.025 0.000 1.242 260 I HN 0.593 nan 8.210 nan 0.000 0.439 261 C N 4.776 124.119 119.300 0.073 0.000 2.797 261 C HA 0.995 5.455 4.460 -0.001 0.000 0.306 261 C C 0.114 175.107 174.990 0.005 0.000 1.207 261 C CA 0.291 59.346 59.018 0.062 0.000 1.507 261 C CB 1.052 28.854 27.740 0.103 0.000 2.028 261 C HN 1.082 nan 8.230 nan 0.000 0.475 262 G N 3.145 111.850 108.800 -0.158 0.000 2.361 262 G HA2 0.200 4.160 3.960 -0.001 0.000 0.331 262 G HA3 0.200 4.160 3.960 -0.001 0.000 0.331 262 G C -1.633 172.843 174.900 -0.708 0.000 1.324 262 G CA -0.912 44.013 45.100 -0.293 0.000 0.984 262 G HN 0.891 nan 8.290 nan 0.000 0.586 263 L N 0.836 121.742 121.223 -0.530 0.000 2.483 263 L HA 0.290 4.629 4.340 -0.001 0.000 0.276 263 L C 1.687 178.408 176.870 -0.248 0.000 1.213 263 L CA -0.437 54.141 54.840 -0.437 0.000 0.843 263 L CB 0.523 42.490 42.059 -0.153 0.000 1.107 263 L HN 0.590 nan 8.230 nan 0.000 0.487 264 R N 1.490 121.880 120.500 -0.183 0.000 2.623 264 R HA 0.197 4.537 4.340 -0.001 0.000 0.271 264 R C 0.668 176.928 176.300 -0.067 0.000 1.043 264 R CA 1.069 57.111 56.100 -0.096 0.000 1.083 264 R CB 0.403 30.673 30.300 -0.051 0.000 0.974 264 R HN 0.924 nan 8.270 nan 0.000 0.436 265 G N 3.308 112.082 108.800 -0.043 0.000 2.234 265 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.153 265 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.153 265 G C 0.561 175.441 174.900 -0.034 0.000 1.013 265 G CA 0.259 45.334 45.100 -0.041 0.000 0.712 265 G HN 0.610 nan 8.290 nan 0.000 0.491 266 M N -1.020 118.574 119.600 -0.010 0.000 2.514 266 M HA 0.478 4.957 4.480 -0.001 0.000 0.258 266 M C 1.531 177.868 176.300 0.061 0.000 1.159 266 M CA 1.000 56.311 55.300 0.017 0.000 1.116 266 M CB -0.235 32.382 32.600 0.029 0.000 1.333 266 M HN 0.074 nan 8.290 nan 0.000 0.487 267 E N 1.814 122.060 120.200 0.077 0.000 2.204 267 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 267 E C 1.916 178.598 176.600 0.136 0.000 0.989 267 E CA 1.380 57.863 56.400 0.138 0.000 0.824 267 E CB -0.008 29.779 29.700 0.144 0.000 0.756 267 E HN 0.675 nan 8.360 nan 0.000 0.477 268 E N 0.355 120.605 120.200 0.083 0.000 2.028 268 E HA -0.135 4.214 4.350 -0.001 0.000 0.191 268 E C 2.181 178.823 176.600 0.069 0.000 0.988 268 E CA 1.200 57.642 56.400 0.070 0.000 0.799 268 E CB -0.182 29.540 29.700 0.036 0.000 0.755 268 E HN 0.253 nan 8.360 nan 0.000 0.447 269 G N 1.055 109.887 108.800 0.054 0.000 2.432 269 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.219 269 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.219 269 G C 1.578 176.514 174.900 0.060 0.000 1.135 269 G CA 0.700 45.828 45.100 0.047 0.000 0.767 269 G HN 0.255 nan 8.290 nan 0.000 0.550 270 I N 0.705 121.331 120.570 0.094 0.000 2.315 270 I HA -0.101 4.069 4.170 -0.001 0.000 0.248 270 I C 2.172 178.353 176.117 0.107 0.000 1.117 270 I CA 1.003 62.371 61.300 0.114 0.000 1.404 270 I CB -0.094 38.020 38.000 0.190 0.000 1.071 270 I HN 0.025 nan 8.210 nan 0.000 0.419 271 D N 0.981 121.485 120.400 0.173 0.000 2.123 271 D HA -0.083 4.556 4.640 -0.001 0.000 0.200 271 D C 2.255 178.608 176.300 0.088 0.000 0.976 271 D CA 1.404 55.546 54.000 0.237 0.000 0.831 271 D CB -0.100 40.870 40.800 0.284 0.000 0.974 271 D HN 0.286 nan 8.370 nan 0.000 0.469 272 A N 0.758 123.608 122.820 0.050 0.000 1.972 272 A HA 0.001 4.320 4.320 -0.001 0.000 0.219 272 A C 2.232 179.782 177.584 -0.056 0.000 1.169 272 A CA 1.931 53.971 52.037 0.005 0.000 0.635 272 A CB -0.475 18.532 19.000 0.011 0.000 0.810 272 A HN 0.227 nan 8.150 nan 0.000 0.446 273 A N -0.203 122.574 122.820 -0.071 0.000 1.872 273 A HA 0.070 4.389 4.320 -0.001 0.000 0.214 273 A C 2.055 179.508 177.584 -0.218 0.000 1.187 273 A CA 1.289 53.262 52.037 -0.106 0.000 0.614 273 A CB -0.520 18.441 19.000 -0.065 0.000 0.826 273 A HN 0.445 nan 8.150 nan 0.000 0.442 274 L N -0.690 120.315 121.223 -0.363 0.000 2.291 274 L HA -0.072 4.267 4.340 -0.001 0.000 0.214 274 L C 2.722 179.149 176.870 -0.737 0.000 1.120 274 L CA 1.018 55.431 54.840 -0.712 0.000 0.799 274 L CB -0.316 40.957 42.059 -1.309 0.000 0.925 274 L HN 0.424 nan 8.230 nan 0.000 0.446 275 S N -0.043 115.420 115.700 -0.395 0.000 2.368 275 S HA -0.107 4.362 4.470 -0.001 0.000 0.224 275 S C 2.163 176.628 174.600 -0.226 0.000 1.029 275 S CA 1.227 59.321 58.200 -0.176 0.000 0.988 275 S CB 0.011 63.205 63.200 -0.011 0.000 0.838 275 S HN 0.464 nan 8.310 nan 0.000 0.462 276 A N 1.032 123.735 122.820 -0.196 0.000 1.969 276 A HA 0.233 4.553 4.320 -0.001 0.000 0.218 276 A C 2.304 179.758 177.584 -0.217 0.000 1.169 276 A CA 1.680 53.619 52.037 -0.163 0.000 0.635 276 A CB -1.031 17.905 19.000 -0.108 0.000 0.810 276 A HN 0.613 nan 8.150 nan 0.000 0.445 277 A N 0.039 122.677 122.820 -0.304 0.000 1.855 277 A HA 0.199 4.518 4.320 -0.001 0.000 0.215 277 A C 2.533 179.743 177.584 -0.623 0.000 1.191 277 A CA 2.014 53.846 52.037 -0.341 0.000 0.613 277 A CB -1.151 17.676 19.000 -0.289 0.000 0.829 277 A HN 1.040 nan 8.150 nan 0.000 0.442 278 A N -0.149 122.020 122.820 -1.086 0.000 1.933 278 A HA 0.145 4.464 4.320 -0.001 0.000 0.218 278 A C 2.477 179.744 177.584 -0.528 0.000 1.175 278 A CA 2.123 53.343 52.037 -1.362 0.000 0.628 278 A CB -1.028 17.097 19.000 -1.459 0.000 0.814 278 A HN 1.127 nan 8.150 nan 0.000 0.444 279 A N -0.130 122.483 122.820 -0.345 0.000 1.978 279 A HA -0.188 4.132 4.320 -0.001 0.000 0.220 279 A C 2.038 179.556 177.584 -0.110 0.000 1.170 279 A CA 1.784 53.718 52.037 -0.172 0.000 0.636 279 A CB -0.459 18.464 19.000 -0.129 0.000 0.810 279 A HN 0.559 nan 8.150 nan 0.000 0.448 280 K N -0.258 120.074 120.400 -0.115 0.000 2.211 280 K HA -0.152 4.168 4.320 -0.001 0.000 0.204 280 K C 0.694 177.294 176.600 -0.000 0.000 1.047 280 K CA 1.503 57.764 56.287 -0.044 0.000 0.935 280 K CB -0.102 32.383 32.500 -0.026 0.000 0.728 280 K HN 0.650 nan 8.250 nan 0.000 0.452 281 E N -0.297 119.909 120.200 0.010 0.000 2.496 281 E HA 0.112 4.461 4.350 -0.001 0.000 0.200 281 E C 0.071 176.704 176.600 0.055 0.000 1.016 281 E CA -0.109 56.336 56.400 0.075 0.000 0.962 281 E CB 0.879 30.697 29.700 0.195 0.000 1.071 281 E HN 0.348 nan 8.360 nan 0.000 0.457 282 G N 1.316 110.122 108.800 0.011 0.000 2.295 282 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.287 282 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.287 282 G C -0.052 174.861 174.900 0.022 0.000 1.055 282 G CA 0.214 45.322 45.100 0.012 0.000 0.922 282 G HN 0.194 nan 8.290 nan 0.000 0.503 283 V N 0.302 120.206 119.914 -0.016 0.000 2.638 283 V HA 0.750 4.869 4.120 -0.001 0.000 0.306 283 V C 0.530 176.587 176.094 -0.061 0.000 1.052 283 V CA -0.144 62.154 62.300 -0.003 0.000 0.885 283 V CB 2.193 34.023 31.823 0.011 0.000 0.999 283 V HN 0.879 nan 8.190 nan 0.000 0.424 284 T N 1.959 116.511 114.554 -0.003 0.000 2.738 284 T HA 0.137 4.486 4.350 -0.001 0.000 0.298 284 T C 0.961 175.678 174.700 0.028 0.000 0.962 284 T CA -0.411 61.684 62.100 -0.009 0.000 0.972 284 T CB 0.419 69.280 68.868 -0.013 0.000 0.928 284 T HN 0.875 nan 8.240 nan 0.000 0.474 285 W N 4.105 125.278 121.300 -0.212 0.000 2.342 285 W HA -0.256 4.403 4.660 -0.001 0.000 0.297 285 W C 1.737 178.178 176.519 -0.130 0.000 1.213 285 W CA 1.476 58.684 57.345 -0.228 0.000 1.251 285 W CB -0.428 28.848 29.460 -0.307 0.000 1.136 285 W HN 0.874 nan 8.180 nan 0.000 0.526 286 S N -0.020 115.495 115.700 -0.308 0.000 2.423 286 S HA -0.199 4.270 4.470 -0.001 0.000 0.231 286 S C 1.249 175.615 174.600 -0.391 0.000 1.014 286 S CA 1.590 59.517 58.200 -0.455 0.000 0.965 286 S CB -0.577 62.493 63.200 -0.216 0.000 0.785 286 S HN 0.216 nan 8.310 nan 0.000 0.495 287 D N 0.072 120.333 120.400 -0.231 0.000 2.216 287 D HA 0.052 4.691 4.640 -0.001 0.000 0.208 287 D C 1.582 177.777 176.300 -0.175 0.000 0.960 287 D CA 0.717 54.614 54.000 -0.170 0.000 0.861 287 D CB -0.495 40.258 40.800 -0.078 0.000 0.985 287 D HN 0.495 nan 8.370 nan 0.000 0.493 288 Y N 1.831 121.991 120.300 -0.234 0.000 2.207 288 Y HA -0.240 4.309 4.550 -0.001 0.000 0.287 288 Y C 2.454 178.119 175.900 -0.392 0.000 1.156 288 Y CA 1.852 59.852 58.100 -0.165 0.000 1.182 288 Y CB 0.080 38.589 38.460 0.082 0.000 0.979 288 Y HN -0.062 nan 8.280 nan 0.000 0.521 289 Q N 0.077 119.457 119.800 -0.701 0.000 2.230 289 Q HA -0.196 4.144 4.340 -0.001 0.000 0.202 289 Q C 2.046 177.654 176.000 -0.654 0.000 0.963 289 Q CA 1.383 56.531 55.803 -1.092 0.000 0.866 289 Q CB -0.041 27.586 28.738 -1.852 0.000 0.931 289 Q HN 0.406 nan 8.270 nan 0.000 0.452 290 K N 0.156 120.275 120.400 -0.468 0.000 2.097 290 K HA -0.145 4.174 4.320 -0.001 0.000 0.206 290 K C 1.424 177.873 176.600 -0.253 0.000 1.049 290 K CA 1.647 57.754 56.287 -0.301 0.000 0.933 290 K CB 0.189 32.553 32.500 -0.226 0.000 0.717 290 K HN 0.290 nan 8.250 nan 0.000 0.442 291 D N 0.482 120.706 120.400 -0.293 0.000 2.149 291 D HA -0.102 4.538 4.640 -0.001 0.000 0.201 291 D C 1.790 177.939 176.300 -0.253 0.000 0.972 291 D CA 0.800 54.639 54.000 -0.267 0.000 0.835 291 D CB -0.080 40.519 40.800 -0.335 0.000 0.966 291 D HN 0.137 nan 8.370 nan 0.000 0.476 292 L N 0.399 121.448 121.223 -0.289 0.000 2.093 292 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 292 L C 2.253 179.068 176.870 -0.092 0.000 1.085 292 L CA 1.094 55.838 54.840 -0.160 0.000 0.755 292 L CB -0.179 41.849 42.059 -0.051 0.000 0.904 292 L HN -0.030 nan 8.230 nan 0.000 0.435 293 K N 0.142 120.479 120.400 -0.105 0.000 2.057 293 K HA -0.158 4.161 4.320 -0.001 0.000 0.206 293 K C 2.118 178.672 176.600 -0.076 0.000 1.050 293 K CA 1.230 57.486 56.287 -0.052 0.000 0.935 293 K CB 0.024 32.489 32.500 -0.058 0.000 0.715 293 K HN 0.196 nan 8.250 nan 0.000 0.439 294 K N 0.212 120.555 120.400 -0.095 0.000 2.148 294 K HA -0.031 4.288 4.320 -0.001 0.000 0.204 294 K C 1.889 178.447 176.600 -0.070 0.000 1.050 294 K CA 1.080 57.321 56.287 -0.076 0.000 0.942 294 K CB 0.044 32.494 32.500 -0.083 0.000 0.724 294 K HN 0.090 nan 8.250 nan 0.000 0.446 295 A N 0.452 123.217 122.820 -0.093 0.000 2.206 295 A HA 0.135 4.454 4.320 -0.001 0.000 0.211 295 A C 1.381 178.921 177.584 -0.074 0.000 1.158 295 A CA 0.865 52.852 52.037 -0.082 0.000 0.761 295 A CB -0.471 18.464 19.000 -0.108 0.000 0.801 295 A HN 0.406 nan 8.150 nan 0.000 0.473 296 G N -0.779 107.963 108.800 -0.096 0.000 2.147 296 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.244 296 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.244 296 G C 0.679 175.423 174.900 -0.259 0.000 1.005 296 G CA 0.504 45.540 45.100 -0.107 0.000 0.713 296 G HN 0.557 nan 8.290 nan 0.000 0.515 297 R N -1.248 119.043 120.500 -0.348 0.000 2.472 297 R HA 0.176 4.515 4.340 -0.001 0.000 0.279 297 R C 0.002 176.108 176.300 -0.323 0.000 0.953 297 R CA -0.326 55.481 56.100 -0.488 0.000 1.088 297 R CB 0.630 30.650 30.300 -0.467 0.000 1.197 297 R HN 0.436 nan 8.270 nan 0.000 0.536 298 W N 2.053 123.016 121.300 -0.561 0.000 2.466 298 W HA 0.276 4.936 4.660 -0.001 0.000 0.303 298 W C -1.520 174.757 176.519 -0.403 0.000 0.999 298 W CA -0.622 56.516 57.345 -0.345 0.000 1.437 298 W CB 0.612 29.968 29.460 -0.173 0.000 1.274 298 W HN 0.113 nan 8.180 nan 0.000 0.417 299 H N 2.756 121.503 119.070 -0.540 0.000 2.488 299 H HA 0.529 5.084 4.556 -0.001 0.000 0.322 299 H C -0.287 174.869 175.328 -0.286 0.000 1.078 299 H CA -0.520 55.336 56.048 -0.320 0.000 1.260 299 H CB 1.914 31.488 29.762 -0.313 0.000 1.425 299 H HN -0.033 nan 8.280 nan 0.000 0.471 300 V N 2.615 122.539 119.914 0.016 0.000 2.709 300 V HA 0.346 4.465 4.120 -0.001 0.000 0.308 300 V C -0.306 175.852 176.094 0.107 0.000 1.062 300 V CA -0.816 61.511 62.300 0.045 0.000 0.901 300 V CB 2.109 33.982 31.823 0.083 0.000 1.003 300 V HN 0.871 nan 8.190 nan 0.000 0.425 301 E N 2.488 122.756 120.200 0.113 0.000 2.642 301 E HA 0.439 4.789 4.350 -0.001 0.000 0.284 301 E C -0.647 176.031 176.600 0.130 0.000 1.039 301 E CA -0.285 56.201 56.400 0.142 0.000 0.777 301 E CB 1.309 31.112 29.700 0.172 0.000 1.473 301 E HN 0.909 nan 8.360 nan 0.000 0.388 302 T N 0.159 114.756 114.554 0.071 0.000 2.950 302 T HA 0.757 5.106 4.350 -0.001 0.000 0.288 302 T C -0.388 174.340 174.700 0.047 0.000 1.035 302 T CA -0.472 61.577 62.100 -0.086 0.000 1.028 302 T CB 1.098 69.912 68.868 -0.091 0.000 1.109 302 T HN 0.365 nan 8.240 nan 0.000 0.514 303 Y N 0.000 120.308 120.300 0.013 0.000 2.660 303 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 303 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 303 Y CB 0.000 38.444 38.460 -0.027 0.000 1.050 303 Y HN 0.000 nan 8.280 nan 0.000 0.758