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 2efy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVEGAIGKT PVVRLAKVVE PDMAEVWVKL EGLNPGGSIK DRPAWYMIKD DATA SEQUENCE AEERGILRPG SGQVIVEPTS GNTGIGLAMI AASRGYRLIL TMPAQMSEER DATA SEQUENCE KRVLKAFGAE LVLTDPERRM LAAREEALRL KEELGAFMPD QFKNPANVRA DATA SEQUENCE HYETTGPELY EALEGRIDAF VYGSGTGGTI TGVGRYLKER IPHVKVIAVE DATA SEQUENCE PARSNVLSGG KMGQHGFQGM GPGFIPENLD LSLLDGVIQV WEEDAFPLAR DATA SEQUENCE RLAREEGLFL GMSSGGIVWA ALQVARELGP GKRVACISPD GGWKYLSTPL DATA SEQUENCE YA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.263 176.300 -0.061 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 R N 2.076 122.521 120.500 -0.091 0.000 2.541 2 R HA 0.334 4.682 4.340 0.013 0.000 0.263 2 R C 0.931 177.142 176.300 -0.148 0.000 1.112 2 R CA -0.297 55.729 56.100 -0.123 0.000 1.170 2 R CB 0.689 30.888 30.300 -0.169 0.000 1.167 2 R HN 0.743 nan 8.270 nan 0.000 0.582 3 V N 1.906 121.729 119.914 -0.151 0.000 2.282 3 V HA -0.256 3.871 4.120 0.013 0.000 0.249 3 V C 2.200 178.159 176.094 -0.225 0.000 1.057 3 V CA 2.510 64.724 62.300 -0.144 0.000 1.032 3 V CB -0.435 31.323 31.823 -0.108 0.000 0.645 3 V HN 0.823 nan 8.190 nan 0.000 0.447 4 E N 0.281 120.244 120.200 -0.395 0.000 2.267 4 E HA -0.160 4.197 4.350 0.013 0.000 0.197 4 E C 2.071 178.388 176.600 -0.470 0.000 0.998 4 E CA 1.634 57.638 56.400 -0.659 0.000 0.830 4 E CB -0.920 27.910 29.700 -1.450 0.000 0.751 4 E HN 0.645 nan 8.360 nan 0.000 0.491 5 G N 0.841 109.471 108.800 -0.284 0.000 2.712 5 G HA2 0.123 4.090 3.960 0.013 0.000 0.212 5 G HA3 0.123 4.090 3.960 0.013 0.000 0.212 5 G C 1.474 176.336 174.900 -0.063 0.000 1.142 5 G CA 0.371 45.398 45.100 -0.122 0.000 0.789 5 G HN 0.428 nan 8.290 nan 0.000 0.535 6 A N 0.037 122.809 122.820 -0.079 0.000 2.307 6 A HA 0.512 4.840 4.320 0.013 0.000 0.218 6 A C 0.722 178.295 177.584 -0.018 0.000 1.228 6 A CA -0.376 51.638 52.037 -0.037 0.000 0.857 6 A CB -0.144 18.833 19.000 -0.038 0.000 0.897 6 A HN 0.301 nan 8.150 nan 0.000 0.495 7 I N 0.285 120.844 120.570 -0.019 0.000 2.474 7 I HA 0.464 4.642 4.170 0.013 0.000 0.287 7 I C 1.181 177.330 176.117 0.053 0.000 1.048 7 I CA 0.733 62.046 61.300 0.022 0.000 1.383 7 I CB 0.838 38.864 38.000 0.042 0.000 1.412 7 I HN 0.486 nan 8.210 nan 0.000 0.531 8 G N 5.162 113.995 108.800 0.054 0.000 2.587 8 G HA2 -0.191 3.777 3.960 0.013 0.000 0.212 8 G HA3 -0.191 3.777 3.960 0.013 0.000 0.212 8 G C -0.047 174.876 174.900 0.039 0.000 1.327 8 G CA -0.569 44.561 45.100 0.049 0.000 0.898 8 G HN 0.604 nan 8.290 nan 0.000 0.551 9 K N -0.790 119.627 120.400 0.028 0.000 3.071 9 K HA -0.168 4.159 4.320 0.013 0.000 0.265 9 K C 0.982 177.603 176.600 0.036 0.000 1.060 9 K CA 1.929 58.231 56.287 0.024 0.000 0.767 9 K CB -2.628 29.886 32.500 0.023 0.000 1.241 9 K HN 2.013 nan 8.250 nan 0.000 0.486 10 T N -0.534 114.047 114.554 0.045 0.000 2.913 10 T HA 0.486 4.843 4.350 0.013 0.000 0.297 10 T C -1.554 173.186 174.700 0.068 0.000 1.029 10 T CA -1.368 60.770 62.100 0.063 0.000 1.104 10 T CB 1.768 70.682 68.868 0.077 0.000 0.964 10 T HN -0.003 nan 8.240 nan 0.000 0.532 11 P HA 0.394 nan 4.420 nan 0.000 0.276 11 P C -1.040 176.337 177.300 0.127 0.000 1.252 11 P CA -0.617 62.542 63.100 0.097 0.000 0.802 11 P CB 1.100 32.859 31.700 0.098 0.000 1.035 12 V N 2.200 122.215 119.914 0.167 0.000 2.577 12 V HA 0.396 4.523 4.120 0.013 0.000 0.303 12 V C -0.239 176.064 176.094 0.348 0.000 1.042 12 V CA -0.747 61.702 62.300 0.248 0.000 0.872 12 V CB 1.663 33.636 31.823 0.250 0.000 0.998 12 V HN 0.469 nan 8.190 nan 0.000 0.423 13 V N 4.310 124.376 119.914 0.253 0.000 2.975 13 V HA 0.732 4.860 4.120 0.013 0.000 0.318 13 V C -0.238 175.762 176.094 -0.156 0.000 1.077 13 V CA -1.037 61.321 62.300 0.096 0.000 1.000 13 V CB 1.770 33.612 31.823 0.032 0.000 1.066 13 V HN 0.981 nan 8.190 nan 0.000 0.452 14 R N 2.160 122.313 120.500 -0.577 0.000 2.387 14 R HA 0.605 4.953 4.340 0.013 0.000 0.314 14 R C -0.883 175.143 176.300 -0.456 0.000 0.958 14 R CA -0.785 54.740 56.100 -0.958 0.000 0.846 14 R CB 1.305 30.596 30.300 -1.681 0.000 1.147 14 R HN 0.896 nan 8.270 nan 0.000 0.447 15 L N 3.568 124.597 121.223 -0.323 0.000 2.456 15 L HA 0.171 4.519 4.340 0.013 0.000 0.272 15 L C 0.952 177.722 176.870 -0.167 0.000 1.189 15 L CA 0.189 54.925 54.840 -0.172 0.000 0.846 15 L CB 1.170 43.165 42.059 -0.106 0.000 1.111 15 L HN 0.867 nan 8.230 nan 0.000 0.475 16 A N 1.772 124.527 122.820 -0.108 0.000 2.377 16 A HA 0.186 4.514 4.320 0.013 0.000 0.209 16 A C 1.597 179.151 177.584 -0.050 0.000 1.359 16 A CA -0.129 51.856 52.037 -0.086 0.000 1.026 16 A CB 0.281 19.231 19.000 -0.084 0.000 1.224 16 A HN 0.678 nan 8.150 nan 0.000 0.528 17 K N -0.417 119.962 120.400 -0.036 0.000 2.367 17 K HA 0.128 4.456 4.320 0.013 0.000 0.198 17 K C 1.548 178.143 176.600 -0.010 0.000 1.132 17 K CA 1.286 57.563 56.287 -0.017 0.000 0.941 17 K CB 0.093 32.589 32.500 -0.007 0.000 1.052 17 K HN 0.362 nan 8.250 nan 0.000 0.507 18 V N -0.579 119.330 119.914 -0.007 0.000 3.306 18 V HA 0.103 4.231 4.120 0.013 0.000 0.264 18 V C 0.892 176.978 176.094 -0.012 0.000 1.149 18 V CA -0.161 62.141 62.300 0.004 0.000 1.143 18 V CB -1.093 30.744 31.823 0.023 0.000 0.767 18 V HN -0.044 nan 8.190 nan 0.000 0.476 19 V N -0.847 119.050 119.914 -0.029 0.000 3.214 19 V HA 0.552 4.680 4.120 0.013 0.000 0.306 19 V C 0.105 176.181 176.094 -0.030 0.000 1.078 19 V CA -0.847 61.430 62.300 -0.038 0.000 1.077 19 V CB 0.911 32.704 31.823 -0.050 0.000 1.121 19 V HN 0.485 nan 8.190 nan 0.000 0.468 20 E N 1.969 122.149 120.200 -0.033 0.000 2.243 20 E HA 0.393 4.750 4.350 0.013 0.000 0.260 20 E C -1.779 174.808 176.600 -0.022 0.000 0.985 20 E CA -1.747 54.637 56.400 -0.025 0.000 0.858 20 E CB 1.463 31.146 29.700 -0.028 0.000 1.210 20 E HN 0.600 nan 8.360 nan 0.000 0.411 21 P HA -0.120 nan 4.420 nan 0.000 0.219 21 P C 0.330 177.623 177.300 -0.011 0.000 1.150 21 P CA 1.370 64.462 63.100 -0.013 0.000 0.814 21 P CB -0.167 31.527 31.700 -0.009 0.000 0.787 22 D N -0.080 120.311 120.400 -0.014 0.000 2.413 22 D HA 0.275 4.922 4.640 0.013 0.000 0.237 22 D C 0.820 177.110 176.300 -0.016 0.000 1.171 22 D CA 0.062 54.054 54.000 -0.013 0.000 0.839 22 D CB -0.533 40.258 40.800 -0.014 0.000 0.950 22 D HN 0.178 nan 8.370 nan 0.000 0.499 23 M N 0.018 119.607 119.600 -0.017 0.000 2.537 23 M HA 0.612 5.099 4.480 0.013 0.000 0.324 23 M C 0.475 176.774 176.300 -0.002 0.000 1.187 23 M CA -0.811 54.477 55.300 -0.019 0.000 0.993 23 M CB 2.260 34.840 32.600 -0.033 0.000 1.666 23 M HN 0.197 nan 8.290 nan 0.000 0.461 24 A N 1.489 124.314 122.820 0.009 0.000 2.346 24 A HA 0.271 4.598 4.320 0.013 0.000 0.252 24 A C -0.257 177.357 177.584 0.050 0.000 1.089 24 A CA -0.410 51.650 52.037 0.039 0.000 0.797 24 A CB 0.144 19.174 19.000 0.052 0.000 1.047 24 A HN 0.822 nan 8.150 nan 0.000 0.494 25 E N -0.510 119.749 120.200 0.098 0.000 2.413 25 E HA 0.298 4.656 4.350 0.013 0.000 0.263 25 E C -1.058 175.615 176.600 0.123 0.000 1.015 25 E CA 0.084 56.548 56.400 0.108 0.000 0.916 25 E CB 0.633 30.511 29.700 0.297 0.000 0.947 25 E HN 0.265 nan 8.360 nan 0.000 0.440 26 V N 3.872 123.768 119.914 -0.031 0.000 2.376 26 V HA 0.206 4.334 4.120 0.013 0.000 0.287 26 V C -1.056 174.978 176.094 -0.100 0.000 1.015 26 V CA -0.739 61.568 62.300 0.011 0.000 0.834 26 V CB 0.283 32.090 31.823 -0.026 0.000 1.001 26 V HN 0.594 nan 8.190 nan 0.000 0.428 27 W N 3.668 124.999 121.300 0.052 0.000 2.520 27 W HA 0.733 5.400 4.660 0.013 0.000 0.323 27 W C -0.511 176.055 176.519 0.078 0.000 1.062 27 W CA -0.725 56.655 57.345 0.059 0.000 1.215 27 W CB 1.902 31.396 29.460 0.056 0.000 1.340 27 W HN 0.290 nan 8.180 nan 0.000 0.516 28 V N 3.210 123.284 119.914 0.266 0.000 2.407 28 V HA 0.305 4.432 4.120 0.013 0.000 0.291 28 V C -0.187 176.034 176.094 0.212 0.000 1.018 28 V CA -1.678 60.747 62.300 0.208 0.000 0.842 28 V CB 1.262 33.164 31.823 0.131 0.000 0.996 28 V HN 0.423 nan 8.190 nan 0.000 0.426 29 K N 4.700 125.225 120.400 0.207 0.000 2.276 29 K HA 0.504 4.832 4.320 0.013 0.000 0.285 29 K C -0.606 176.088 176.600 0.156 0.000 1.062 29 K CA -0.517 55.873 56.287 0.172 0.000 0.918 29 K CB 0.639 33.230 32.500 0.151 0.000 1.055 29 K HN 0.661 nan 8.250 nan 0.000 0.477 30 L N 5.490 126.797 121.223 0.141 0.000 2.356 30 L HA 0.130 4.478 4.340 0.013 0.000 0.282 30 L C 0.946 177.895 176.870 0.132 0.000 1.132 30 L CA -0.389 54.533 54.840 0.136 0.000 0.923 30 L CB 0.520 42.658 42.059 0.132 0.000 1.278 30 L HN 0.632 nan 8.230 nan 0.000 0.436 31 E N 2.188 122.473 120.200 0.141 0.000 2.478 31 E HA -0.050 4.308 4.350 0.013 0.000 0.198 31 E C 1.885 178.569 176.600 0.139 0.000 1.046 31 E CA 0.523 57.005 56.400 0.136 0.000 0.870 31 E CB 0.407 30.198 29.700 0.152 0.000 0.818 31 E HN 0.812 nan 8.360 nan 0.000 0.527 32 G N 0.569 109.459 108.800 0.152 0.000 2.534 32 G HA2 -0.128 3.839 3.960 0.013 0.000 0.217 32 G HA3 -0.128 3.839 3.960 0.013 0.000 0.217 32 G C 1.315 176.309 174.900 0.155 0.000 1.128 32 G CA -0.059 45.142 45.100 0.170 0.000 0.784 32 G HN 0.208 nan 8.290 nan 0.000 0.542 33 L N 0.768 122.072 121.223 0.134 0.000 2.645 33 L HA 0.200 4.548 4.340 0.013 0.000 0.234 33 L C 0.492 177.411 176.870 0.081 0.000 1.165 33 L CA -0.390 54.516 54.840 0.110 0.000 0.944 33 L CB -0.470 41.654 42.059 0.107 0.000 1.149 33 L HN 0.066 nan 8.230 nan 0.000 0.446 34 N N 0.690 119.439 118.700 0.082 0.000 2.445 34 N HA 0.156 4.904 4.740 0.013 0.000 0.264 34 N C -1.540 173.999 175.510 0.048 0.000 1.227 34 N CA -1.278 51.809 53.050 0.063 0.000 0.963 34 N CB 1.322 39.852 38.487 0.071 0.000 1.188 34 N HN -0.233 nan 8.380 nan 0.000 0.491 35 P HA -0.119 nan 4.420 nan 0.000 0.216 35 P C 0.943 178.269 177.300 0.042 0.000 1.157 35 P CA 1.509 64.622 63.100 0.022 0.000 0.880 35 P CB 0.052 31.749 31.700 -0.005 0.000 0.791 36 G N -2.402 106.416 108.800 0.029 0.000 2.920 36 G HA2 0.235 4.202 3.960 0.013 0.000 0.208 36 G HA3 0.235 4.202 3.960 0.013 0.000 0.208 36 G C 1.099 176.039 174.900 0.067 0.000 1.159 36 G CA 0.480 45.602 45.100 0.036 0.000 0.784 36 G HN 0.460 nan 8.290 nan 0.000 0.535 37 G N -0.888 107.954 108.800 0.070 0.000 2.176 37 G HA2 -0.104 3.863 3.960 0.013 0.000 0.253 37 G HA3 -0.104 3.863 3.960 0.013 0.000 0.253 37 G C 0.414 175.386 174.900 0.120 0.000 0.979 37 G CA 0.922 46.076 45.100 0.090 0.000 0.641 37 G HN 1.810 nan 8.290 nan 0.000 0.530 38 S N -1.810 113.957 115.700 0.111 0.000 2.656 38 S HA 0.661 5.139 4.470 0.013 0.000 0.273 38 S C 0.886 175.564 174.600 0.130 0.000 1.168 38 S CA 0.109 58.389 58.200 0.133 0.000 0.817 38 S CB 1.101 64.385 63.200 0.139 0.000 1.146 38 S HN 0.965 nan 8.310 nan 0.000 0.475 39 I N 1.127 121.790 120.570 0.155 0.000 2.567 39 I HA -0.105 4.073 4.170 0.013 0.000 0.257 39 I C 1.665 177.885 176.117 0.172 0.000 1.184 39 I CA 1.163 62.566 61.300 0.172 0.000 1.451 39 I CB -0.113 38.007 38.000 0.200 0.000 1.089 39 I HN 0.566 nan 8.210 nan 0.000 0.441 40 K N 0.759 121.245 120.400 0.144 0.000 2.280 40 K HA -0.185 4.142 4.320 0.013 0.000 0.202 40 K C 1.426 178.086 176.600 0.100 0.000 1.047 40 K CA 1.015 57.373 56.287 0.119 0.000 0.942 40 K CB -0.639 31.916 32.500 0.092 0.000 0.739 40 K HN 0.415 nan 8.250 nan 0.000 0.457 41 D N 0.790 121.245 120.400 0.093 0.000 2.133 41 D HA -0.176 4.471 4.640 0.013 0.000 0.192 41 D C 2.016 178.403 176.300 0.145 0.000 1.001 41 D CA 1.253 55.306 54.000 0.088 0.000 0.844 41 D CB -0.026 40.813 40.800 0.066 0.000 0.944 41 D HN 0.238 nan 8.370 nan 0.000 0.447 42 R N 0.298 120.866 120.500 0.113 0.000 2.088 42 R HA -0.093 4.254 4.340 0.013 0.000 0.232 42 R C -0.509 175.832 176.300 0.067 0.000 1.136 42 R CA 1.737 57.882 56.100 0.075 0.000 0.926 42 R CB -1.733 28.476 30.300 -0.152 0.000 0.837 42 R HN 0.333 nan 8.270 nan 0.000 0.429 43 P HA -0.141 nan 4.420 nan 0.000 0.218 43 P C 0.962 178.333 177.300 0.117 0.000 1.148 43 P CA 1.827 64.930 63.100 0.005 0.000 0.822 43 P CB 0.013 31.731 31.700 0.030 0.000 0.784 44 A N 0.124 123.030 122.820 0.143 0.000 1.858 44 A HA -0.178 4.149 4.320 0.013 0.000 0.216 44 A C 2.372 180.122 177.584 0.278 0.000 1.190 44 A CA 1.475 53.612 52.037 0.166 0.000 0.617 44 A CB -2.083 16.992 19.000 0.126 0.000 0.827 44 A HN 0.326 nan 8.150 nan 0.000 0.443 45 W N -0.865 120.485 121.300 0.084 0.000 2.354 45 W HA -0.259 4.408 4.660 0.013 0.000 0.315 45 W C 1.988 178.553 176.519 0.076 0.000 1.206 45 W CA 1.641 59.032 57.345 0.076 0.000 1.290 45 W CB -0.298 29.210 29.460 0.080 0.000 1.152 45 W HN 0.437 nan 8.180 nan 0.000 0.489 46 Y N 0.703 120.907 120.300 -0.160 0.000 2.128 46 Y HA -0.305 4.253 4.550 0.014 0.000 0.284 46 Y C 2.857 178.631 175.900 -0.210 0.000 1.154 46 Y CA 2.394 60.298 58.100 -0.327 0.000 1.149 46 Y CB -0.996 37.338 38.460 -0.210 0.000 0.976 46 Y HN -0.073 nan 8.280 nan 0.000 0.505 47 M N -1.254 118.397 119.600 0.084 0.000 2.159 47 M HA -0.225 4.263 4.480 0.013 0.000 0.263 47 M C 1.792 178.136 176.300 0.074 0.000 1.063 47 M CA 1.255 56.611 55.300 0.094 0.000 1.110 47 M CB -0.294 32.385 32.600 0.132 0.000 1.374 47 M HN 0.210 nan 8.290 nan 0.000 0.411 48 I N 0.251 120.862 120.570 0.068 0.000 2.233 48 I HA -0.234 3.944 4.170 0.013 0.000 0.243 48 I C 2.402 178.448 176.117 -0.119 0.000 1.093 48 I CA 1.349 62.684 61.300 0.058 0.000 1.380 48 I CB -1.180 36.976 38.000 0.259 0.000 1.067 48 I HN 0.366 nan 8.210 nan 0.000 0.413 49 K N 1.214 121.383 120.400 -0.386 0.000 2.057 49 K HA -0.272 4.056 4.320 0.013 0.000 0.207 49 K C 1.752 178.104 176.600 -0.413 0.000 1.049 49 K CA 2.304 58.186 56.287 -0.676 0.000 0.931 49 K CB -0.178 31.421 32.500 -1.503 0.000 0.714 49 K HN 0.274 nan 8.250 nan 0.000 0.440 50 D N -0.176 120.022 120.400 -0.336 0.000 2.117 50 D HA -0.134 4.514 4.640 0.013 0.000 0.197 50 D C 1.737 177.920 176.300 -0.194 0.000 0.987 50 D CA 1.491 55.362 54.000 -0.215 0.000 0.829 50 D CB -0.004 40.728 40.800 -0.113 0.000 0.961 50 D HN 0.320 nan 8.370 nan 0.000 0.460 51 A N 0.379 123.053 122.820 -0.242 0.000 1.902 51 A HA -0.197 4.131 4.320 0.013 0.000 0.217 51 A C 2.089 179.481 177.584 -0.319 0.000 1.181 51 A CA 1.651 53.443 52.037 -0.408 0.000 0.623 51 A CB -0.657 17.833 19.000 -0.850 0.000 0.818 51 A HN 0.385 nan 8.150 nan 0.000 0.443 52 E N -0.234 119.828 120.200 -0.231 0.000 2.106 52 E HA -0.196 4.162 4.350 0.013 0.000 0.192 52 E C 1.934 178.466 176.600 -0.112 0.000 0.984 52 E CA 1.275 57.601 56.400 -0.124 0.000 0.806 52 E CB -0.219 29.468 29.700 -0.022 0.000 0.750 52 E HN 0.745 nan 8.360 nan 0.000 0.458 53 E N 0.714 120.831 120.200 -0.140 0.000 2.110 53 E HA -0.134 4.224 4.350 0.013 0.000 0.193 53 E C 1.909 178.451 176.600 -0.096 0.000 0.988 53 E CA 0.715 57.046 56.400 -0.115 0.000 0.804 53 E CB 0.003 29.619 29.700 -0.140 0.000 0.745 53 E HN 0.101 nan 8.360 nan 0.000 0.458 54 R N -0.660 119.772 120.500 -0.113 0.000 2.313 54 R HA 0.070 4.418 4.340 0.013 0.000 0.199 54 R C 0.997 177.242 176.300 -0.091 0.000 0.958 54 R CA 0.516 56.561 56.100 -0.092 0.000 1.047 54 R CB 0.496 30.740 30.300 -0.093 0.000 0.955 54 R HN 0.239 nan 8.270 nan 0.000 0.481 55 G N 0.791 109.530 108.800 -0.103 0.000 2.136 55 G HA2 -0.206 3.762 3.960 0.013 0.000 0.242 55 G HA3 -0.206 3.762 3.960 0.013 0.000 0.242 55 G C 0.650 175.483 174.900 -0.112 0.000 0.989 55 G CA -0.084 44.965 45.100 -0.085 0.000 0.682 55 G HN 0.196 nan 8.290 nan 0.000 0.522 56 I N -0.463 119.992 120.570 -0.191 0.000 2.716 56 I HA 0.287 4.464 4.170 0.013 0.000 0.259 56 I C 1.321 177.269 176.117 -0.282 0.000 1.172 56 I CA 1.110 62.257 61.300 -0.256 0.000 1.478 56 I CB -0.485 37.247 38.000 -0.446 0.000 1.104 56 I HN 0.234 nan 8.210 nan 0.000 0.439 57 L N 0.447 121.508 121.223 -0.270 0.000 2.431 57 L HA 0.465 4.813 4.340 0.013 0.000 0.266 57 L C -0.039 176.841 176.870 0.017 0.000 0.978 57 L CA -0.527 54.187 54.840 -0.210 0.000 0.822 57 L CB 2.950 44.691 42.059 -0.530 0.000 1.310 57 L HN -0.056 nan 8.230 nan 0.000 0.409 58 R N 4.145 124.738 120.500 0.156 0.000 2.387 58 R HA 0.492 4.840 4.340 0.013 0.000 0.314 58 R C -2.559 173.905 176.300 0.275 0.000 0.958 58 R CA -1.690 54.511 56.100 0.168 0.000 0.846 58 R CB 1.883 32.233 30.300 0.085 0.000 1.147 58 R HN 0.225 nan 8.270 nan 0.000 0.447 59 P HA -0.007 nan 4.420 nan 0.000 0.265 59 P C 0.266 177.463 177.300 -0.171 0.000 1.193 59 P CA 0.984 63.981 63.100 -0.172 0.000 0.765 59 P CB 0.785 32.423 31.700 -0.103 0.000 0.823 60 G N 2.574 111.183 108.800 -0.319 0.000 2.162 60 G HA2 -0.321 3.647 3.960 0.013 0.000 0.260 60 G HA3 -0.321 3.647 3.960 0.013 0.000 0.260 60 G C 1.043 175.915 174.900 -0.047 0.000 0.976 60 G CA 0.579 45.586 45.100 -0.156 0.000 0.655 60 G HN 0.647 nan 8.290 nan 0.000 0.533 61 S N -0.704 115.010 115.700 0.024 0.000 2.436 61 S HA 0.366 4.844 4.470 0.013 0.000 0.228 61 S C 2.369 177.033 174.600 0.106 0.000 1.014 61 S CA 1.483 59.738 58.200 0.092 0.000 0.950 61 S CB -0.027 63.268 63.200 0.159 0.000 0.784 61 S HN 2.359 nan 8.310 nan 0.000 0.504 62 G N 0.837 109.722 108.800 0.143 0.000 2.148 62 G HA2 -0.274 3.693 3.960 0.013 0.000 0.254 62 G HA3 -0.274 3.693 3.960 0.013 0.000 0.254 62 G C -0.149 174.854 174.900 0.172 0.000 0.981 62 G CA 0.189 45.371 45.100 0.138 0.000 0.670 62 G HN 0.635 nan 8.290 nan 0.000 0.528 63 Q N -0.309 119.629 119.800 0.230 0.000 2.349 63 Q HA 0.375 4.723 4.340 0.013 0.000 0.287 63 Q C 0.795 176.868 176.000 0.121 0.000 1.044 63 Q CA 0.020 55.907 55.803 0.140 0.000 0.918 63 Q CB 1.154 29.943 28.738 0.084 0.000 1.242 63 Q HN 0.258 nan 8.270 nan 0.000 0.405 64 V N 4.511 124.476 119.914 0.085 0.000 2.614 64 V HA 0.223 4.350 4.120 0.013 0.000 0.291 64 V C 0.241 176.383 176.094 0.079 0.000 1.049 64 V CA 0.149 62.497 62.300 0.080 0.000 1.038 64 V CB 0.418 32.280 31.823 0.064 0.000 0.980 64 V HN 0.568 nan 8.190 nan 0.000 0.481 65 I N 4.743 125.361 120.570 0.080 0.000 2.545 65 I HA 0.608 4.786 4.170 0.013 0.000 0.292 65 I C -0.688 175.451 176.117 0.037 0.000 1.040 65 I CA -0.739 60.608 61.300 0.078 0.000 1.068 65 I CB 2.134 40.192 38.000 0.097 0.000 1.251 65 I HN 0.409 nan 8.210 nan 0.000 0.424 66 V N 5.188 125.093 119.914 -0.013 0.000 2.876 66 V HA 0.722 4.850 4.120 0.013 0.000 0.312 66 V C -1.508 174.555 176.094 -0.051 0.000 1.085 66 V CA -0.108 62.181 62.300 -0.018 0.000 0.945 66 V CB 2.366 34.180 31.823 -0.014 0.000 1.017 66 V HN 0.880 nan 8.190 nan 0.000 0.428 67 E N 6.337 126.527 120.200 -0.017 0.000 2.388 67 E HA 0.533 4.891 4.350 0.013 0.000 0.289 67 E C -3.119 173.496 176.600 0.025 0.000 0.944 67 E CA -1.323 55.070 56.400 -0.012 0.000 0.792 67 E CB 3.028 32.717 29.700 -0.018 0.000 1.239 67 E HN 0.500 nan 8.360 nan 0.000 0.412 68 P HA 0.288 nan 4.420 nan 0.000 0.293 68 P C -0.965 176.396 177.300 0.102 0.000 1.313 68 P CA -0.304 62.838 63.100 0.071 0.000 0.787 68 P CB 1.278 33.024 31.700 0.077 0.000 0.910 69 T N 0.535 115.142 114.554 0.088 0.000 3.225 69 T HA 0.311 4.669 4.350 0.013 0.000 0.356 69 T C 0.101 174.852 174.700 0.085 0.000 1.460 69 T CA -0.357 61.802 62.100 0.100 0.000 1.126 69 T CB 0.365 69.279 68.868 0.077 0.000 1.321 69 T HN 0.225 nan 8.240 nan 0.000 0.478 70 S N 2.296 118.053 115.700 0.094 0.000 2.664 70 S HA 0.601 5.079 4.470 0.013 0.000 0.245 70 S C 0.850 175.503 174.600 0.088 0.000 1.019 70 S CA 0.198 58.446 58.200 0.081 0.000 0.996 70 S CB 0.350 63.596 63.200 0.075 0.000 0.878 70 S HN 1.089 nan 8.310 nan 0.000 0.493 71 G N 1.380 110.237 108.800 0.094 0.000 3.247 71 G HA2 0.340 4.307 3.960 0.013 0.000 0.226 71 G HA3 0.340 4.307 3.960 0.013 0.000 0.226 71 G C 0.237 175.191 174.900 0.089 0.000 1.220 71 G CA -0.584 44.578 45.100 0.104 0.000 0.875 71 G HN 0.160 nan 8.290 nan 0.000 0.606 72 N N -0.028 118.733 118.700 0.101 0.000 2.205 72 N HA -0.112 4.636 4.740 0.013 0.000 0.186 72 N C 2.243 177.792 175.510 0.065 0.000 1.015 72 N CA 1.671 54.774 53.050 0.089 0.000 0.862 72 N CB -0.280 38.276 38.487 0.114 0.000 0.986 72 N HN 0.399 nan 8.380 nan 0.000 0.429 73 T N 0.146 114.734 114.554 0.057 0.000 2.720 73 T HA -0.109 4.249 4.350 0.013 0.000 0.268 73 T C 1.905 176.624 174.700 0.031 0.000 1.037 73 T CA 1.452 63.573 62.100 0.035 0.000 1.144 73 T CB -0.601 68.271 68.868 0.007 0.000 0.864 73 T HN 0.401 nan 8.240 nan 0.000 0.444 74 G N 0.885 109.709 108.800 0.041 0.000 2.432 74 G HA2 -0.103 3.864 3.960 0.013 0.000 0.219 74 G HA3 -0.103 3.864 3.960 0.013 0.000 0.219 74 G C 1.496 176.410 174.900 0.023 0.000 1.135 74 G CA 0.387 45.510 45.100 0.039 0.000 0.767 74 G HN 0.496 nan 8.290 nan 0.000 0.550 75 I N 0.930 121.514 120.570 0.024 0.000 2.277 75 I HA 0.007 4.185 4.170 0.013 0.000 0.243 75 I C 3.079 179.125 176.117 -0.118 0.000 1.094 75 I CA 0.865 62.162 61.300 -0.005 0.000 1.393 75 I CB -0.458 37.572 38.000 0.050 0.000 1.078 75 I HN 0.215 nan 8.210 nan 0.000 0.417 76 G N 1.283 110.050 108.800 -0.055 0.000 2.418 76 G HA2 -0.187 3.781 3.960 0.013 0.000 0.217 76 G HA3 -0.187 3.781 3.960 0.013 0.000 0.217 76 G C 1.734 176.584 174.900 -0.083 0.000 1.158 76 G CA 0.506 45.566 45.100 -0.066 0.000 0.771 76 G HN 0.235 nan 8.290 nan 0.000 0.545 77 L N 0.608 121.813 121.223 -0.030 0.000 2.083 77 L HA -0.050 4.298 4.340 0.013 0.000 0.209 77 L C 3.411 180.254 176.870 -0.045 0.000 1.083 77 L CA 0.918 55.762 54.840 0.006 0.000 0.752 77 L CB -0.374 41.707 42.059 0.036 0.000 0.899 77 L HN 0.319 nan 8.230 nan 0.000 0.433 78 A N -0.238 122.511 122.820 -0.117 0.000 1.902 78 A HA -0.280 4.048 4.320 0.013 0.000 0.217 78 A C 2.336 179.669 177.584 -0.420 0.000 1.181 78 A CA 1.991 53.934 52.037 -0.155 0.000 0.623 78 A CB -0.510 18.441 19.000 -0.082 0.000 0.818 78 A HN 0.429 nan 8.150 nan 0.000 0.443 79 M N -0.531 118.584 119.600 -0.808 0.000 2.086 79 M HA -0.113 4.375 4.480 0.013 0.000 0.261 79 M C 1.702 177.806 176.300 -0.327 0.000 1.067 79 M CA 1.783 56.516 55.300 -0.944 0.000 1.116 79 M CB -0.208 31.906 32.600 -0.810 0.000 1.348 79 M HN 0.319 nan 8.290 nan 0.000 0.407 80 I N 0.932 121.393 120.570 -0.182 0.000 2.252 80 I HA -0.183 3.995 4.170 0.013 0.000 0.245 80 I C 2.757 178.902 176.117 0.046 0.000 1.102 80 I CA 1.527 62.801 61.300 -0.043 0.000 1.385 80 I CB -1.967 36.093 38.000 0.099 0.000 1.064 80 I HN 0.368 nan 8.210 nan 0.000 0.414 81 A N 0.896 123.767 122.820 0.086 0.000 1.933 81 A HA -0.100 4.228 4.320 0.013 0.000 0.218 81 A C 2.564 180.193 177.584 0.076 0.000 1.175 81 A CA 1.908 54.052 52.037 0.178 0.000 0.628 81 A CB -0.682 18.423 19.000 0.175 0.000 0.814 81 A HN 0.413 nan 8.150 nan 0.000 0.444 82 A N -0.969 121.875 122.820 0.041 0.000 1.898 82 A HA -0.066 4.262 4.320 0.013 0.000 0.216 82 A C 2.474 180.059 177.584 0.002 0.000 1.181 82 A CA 2.048 54.123 52.037 0.063 0.000 0.620 82 A CB -0.868 18.243 19.000 0.184 0.000 0.819 82 A HN 0.549 nan 8.150 nan 0.000 0.442 83 S N -0.581 115.096 115.700 -0.038 0.000 2.383 83 S HA -0.087 4.390 4.470 0.013 0.000 0.227 83 S C 1.777 176.299 174.600 -0.130 0.000 1.026 83 S CA 1.108 59.257 58.200 -0.085 0.000 0.981 83 S CB -0.217 62.900 63.200 -0.139 0.000 0.818 83 S HN 0.609 nan 8.310 nan 0.000 0.472 84 R N 0.096 120.497 120.500 -0.165 0.000 2.427 84 R HA 0.265 4.613 4.340 0.013 0.000 0.262 84 R C 0.963 176.927 176.300 -0.560 0.000 0.943 84 R CA 0.419 56.328 56.100 -0.319 0.000 1.081 84 R CB 0.173 30.313 30.300 -0.267 0.000 1.166 84 R HN 0.406 nan 8.270 nan 0.000 0.534 85 G N 1.508 110.117 108.800 -0.319 0.000 2.333 85 G HA2 -0.310 3.658 3.960 0.013 0.000 0.296 85 G HA3 -0.310 3.658 3.960 0.013 0.000 0.296 85 G C -0.473 174.272 174.900 -0.257 0.000 1.059 85 G CA 0.133 45.084 45.100 -0.250 0.000 1.050 85 G HN 0.403 nan 8.290 nan 0.000 0.508 86 Y N -1.389 118.936 120.300 0.041 0.000 2.509 86 Y HA 0.592 5.149 4.550 0.013 0.000 0.341 86 Y C 0.875 176.807 175.900 0.053 0.000 1.038 86 Y CA -1.381 56.749 58.100 0.050 0.000 1.089 86 Y CB 1.516 40.014 38.460 0.065 0.000 1.241 86 Y HN 0.146 nan 8.280 nan 0.000 0.468 87 R N 3.261 123.903 120.500 0.236 0.000 2.235 87 R HA 0.315 4.662 4.340 0.013 0.000 0.338 87 R C -1.597 174.781 176.300 0.130 0.000 1.087 87 R CA -0.638 55.549 56.100 0.145 0.000 0.948 87 R CB 0.199 30.565 30.300 0.110 0.000 1.099 87 R HN 0.610 nan 8.270 nan 0.000 0.483 88 L N 6.116 127.412 121.223 0.121 0.000 2.312 88 L HA 0.498 4.846 4.340 0.013 0.000 0.281 88 L C -0.912 176.003 176.870 0.075 0.000 1.070 88 L CA -0.170 54.728 54.840 0.098 0.000 0.805 88 L CB 1.253 43.371 42.059 0.098 0.000 1.174 88 L HN 0.570 nan 8.230 nan 0.000 0.434 89 I N 6.073 126.679 120.570 0.059 0.000 2.466 89 I HA 0.384 4.561 4.170 0.013 0.000 0.289 89 I C -1.050 175.092 176.117 0.041 0.000 1.026 89 I CA -0.531 60.798 61.300 0.048 0.000 1.078 89 I CB 1.744 39.768 38.000 0.040 0.000 1.249 89 I HN 0.461 nan 8.210 nan 0.000 0.429 90 L N 5.286 126.535 121.223 0.043 0.000 2.365 90 L HA 0.595 4.942 4.340 0.013 0.000 0.273 90 L C 0.050 176.944 176.870 0.040 0.000 1.000 90 L CA -0.646 54.220 54.840 0.042 0.000 0.819 90 L CB 2.266 44.354 42.059 0.049 0.000 1.284 90 L HN 0.588 nan 8.230 nan 0.000 0.418 91 T N 1.164 115.741 114.554 0.039 0.000 2.859 91 T HA 0.855 5.213 4.350 0.013 0.000 0.281 91 T C -0.427 174.300 174.700 0.044 0.000 1.005 91 T CA -0.711 61.411 62.100 0.037 0.000 1.025 91 T CB 1.682 70.568 68.868 0.031 0.000 0.977 91 T HN 0.684 nan 8.240 nan 0.000 0.458 92 M N 0.169 119.794 119.600 0.041 0.000 2.694 92 M HA 0.545 5.032 4.480 0.013 0.000 0.276 92 M C -3.384 172.938 176.300 0.036 0.000 1.167 92 M CA -2.234 53.093 55.300 0.045 0.000 0.849 92 M CB 1.192 33.822 32.600 0.050 0.000 1.705 92 M HN 0.206 nan 8.290 nan 0.000 0.504 93 P HA 0.113 nan 4.420 nan 0.000 0.266 93 P C 0.286 177.602 177.300 0.027 0.000 1.195 93 P CA 0.374 63.490 63.100 0.028 0.000 0.768 93 P CB 0.630 32.346 31.700 0.027 0.000 0.838 94 A N 3.102 125.935 122.820 0.022 0.000 2.125 94 A HA -0.224 4.104 4.320 0.013 0.000 0.219 94 A C 1.844 179.440 177.584 0.021 0.000 1.156 94 A CA 1.351 53.400 52.037 0.021 0.000 0.671 94 A CB -0.892 18.118 19.000 0.017 0.000 0.794 94 A HN 0.625 nan 8.150 nan 0.000 0.459 95 Q N -1.704 118.109 119.800 0.021 0.000 1.956 95 Q HA -0.130 4.218 4.340 0.013 0.000 0.208 95 Q C 0.624 176.638 176.000 0.024 0.000 0.998 95 Q CA 0.826 56.641 55.803 0.021 0.000 0.855 95 Q CB -0.419 28.331 28.738 0.021 0.000 0.928 95 Q HN 0.503 nan 8.270 nan 0.000 0.418 96 M N 1.470 121.087 119.600 0.028 0.000 3.060 96 M HA -0.189 4.299 4.480 0.013 0.000 0.410 96 M C -0.758 175.558 176.300 0.027 0.000 1.376 96 M CA 0.367 55.685 55.300 0.030 0.000 0.796 96 M CB -0.013 32.606 32.600 0.032 0.000 1.691 96 M HN 0.154 nan 8.290 nan 0.000 0.477 97 S N 3.882 119.598 115.700 0.026 0.000 2.558 97 S HA -0.018 4.460 4.470 0.013 0.000 0.287 97 S C 1.083 175.695 174.600 0.020 0.000 1.321 97 S CA -0.086 58.127 58.200 0.022 0.000 1.048 97 S CB 0.843 64.053 63.200 0.017 0.000 0.844 97 S HN 0.765 nan 8.310 nan 0.000 0.512 98 E N 1.408 121.619 120.200 0.018 0.000 2.216 98 E HA -0.119 4.239 4.350 0.013 0.000 0.192 98 E C 2.071 178.679 176.600 0.013 0.000 0.988 98 E CA 1.153 57.563 56.400 0.016 0.000 0.834 98 E CB 0.000 29.709 29.700 0.014 0.000 0.772 98 E HN 0.828 nan 8.360 nan 0.000 0.479 99 E N -0.275 119.933 120.200 0.013 0.000 2.107 99 E HA -0.218 4.140 4.350 0.013 0.000 0.191 99 E C 2.069 178.676 176.600 0.010 0.000 0.982 99 E CA 0.771 57.176 56.400 0.009 0.000 0.809 99 E CB -0.209 29.498 29.700 0.011 0.000 0.756 99 E HN -0.043 nan 8.360 nan 0.000 0.459 100 R N 1.603 122.111 120.500 0.014 0.000 2.120 100 R HA -0.059 4.289 4.340 0.013 0.000 0.234 100 R C 1.886 178.206 176.300 0.034 0.000 1.123 100 R CA 1.678 57.791 56.100 0.021 0.000 0.975 100 R CB -0.037 30.273 30.300 0.018 0.000 0.866 100 R HN 0.155 nan 8.270 nan 0.000 0.446 101 K N -0.623 119.795 120.400 0.029 0.000 2.116 101 K HA -0.005 4.323 4.320 0.013 0.000 0.203 101 K C 2.161 178.779 176.600 0.029 0.000 1.052 101 K CA 1.194 57.500 56.287 0.033 0.000 0.952 101 K CB -0.017 32.499 32.500 0.026 0.000 0.729 101 K HN 0.113 nan 8.250 nan 0.000 0.446 102 R N 0.513 121.022 120.500 0.015 0.000 2.092 102 R HA -0.080 4.268 4.340 0.013 0.000 0.231 102 R C 2.358 178.650 176.300 -0.013 0.000 1.119 102 R CA 0.893 56.992 56.100 -0.002 0.000 0.970 102 R CB -0.369 29.924 30.300 -0.012 0.000 0.864 102 R HN 0.044 nan 8.270 nan 0.000 0.440 103 V N 1.112 121.029 119.914 0.004 0.000 2.379 103 V HA -0.156 3.972 4.120 0.013 0.000 0.245 103 V C 1.922 178.070 176.094 0.089 0.000 1.044 103 V CA 1.539 63.842 62.300 0.005 0.000 1.036 103 V CB -0.136 31.718 31.823 0.052 0.000 0.664 103 V HN 0.269 nan 8.190 nan 0.000 0.453 104 L N -0.310 120.991 121.223 0.130 0.000 2.046 104 L HA -0.177 4.171 4.340 0.013 0.000 0.208 104 L C 2.650 179.612 176.870 0.153 0.000 1.077 104 L CA 1.991 56.943 54.840 0.185 0.000 0.747 104 L CB -0.621 41.510 42.059 0.120 0.000 0.896 104 L HN 0.275 nan 8.230 nan 0.000 0.432 105 K N -0.064 120.381 120.400 0.075 0.000 2.288 105 K HA -0.024 4.304 4.320 0.013 0.000 0.201 105 K C 2.172 178.779 176.600 0.012 0.000 1.048 105 K CA 0.902 57.218 56.287 0.049 0.000 0.956 105 K CB -0.099 32.416 32.500 0.025 0.000 0.746 105 K HN 0.252 nan 8.250 nan 0.000 0.461 106 A N 0.672 123.461 122.820 -0.051 0.000 1.969 106 A HA -0.090 4.238 4.320 0.013 0.000 0.218 106 A C 1.630 179.092 177.584 -0.204 0.000 1.169 106 A CA 1.070 53.004 52.037 -0.173 0.000 0.635 106 A CB -0.530 18.289 19.000 -0.302 0.000 0.810 106 A HN 0.238 nan 8.150 nan 0.000 0.445 107 F N -0.650 119.301 119.950 0.002 0.000 2.811 107 F HA 0.283 4.818 4.527 0.013 0.000 0.301 107 F C 1.845 177.653 175.800 0.012 0.000 1.151 107 F CA 0.715 58.718 58.000 0.005 0.000 1.412 107 F CB 0.240 39.247 39.000 0.011 0.000 1.113 107 F HN 0.393 nan 8.300 nan 0.000 0.579 108 G N 0.538 109.427 108.800 0.149 0.000 2.143 108 G HA2 -0.211 3.756 3.960 0.013 0.000 0.249 108 G HA3 -0.211 3.756 3.960 0.013 0.000 0.249 108 G C 0.344 175.309 174.900 0.108 0.000 0.981 108 G CA -0.113 45.049 45.100 0.104 0.000 0.665 108 G HN 0.605 nan 8.290 nan 0.000 0.528 109 A N -0.373 122.526 122.820 0.131 0.000 2.366 109 A HA 0.665 4.993 4.320 0.013 0.000 0.249 109 A C 0.430 178.062 177.584 0.079 0.000 1.084 109 A CA 0.649 52.750 52.037 0.106 0.000 0.794 109 A CB 0.543 19.612 19.000 0.114 0.000 1.034 109 A HN 0.727 nan 8.150 nan 0.000 0.491 110 E N 0.762 121.003 120.200 0.067 0.000 2.183 110 E HA 0.586 4.944 4.350 0.013 0.000 0.271 110 E C -1.410 175.219 176.600 0.049 0.000 0.919 110 E CA -0.467 55.965 56.400 0.053 0.000 0.781 110 E CB 0.849 30.578 29.700 0.049 0.000 1.140 110 E HN 0.589 nan 8.360 nan 0.000 0.402 111 L N 3.524 124.773 121.223 0.043 0.000 2.334 111 L HA 0.560 4.908 4.340 0.013 0.000 0.276 111 L C -0.846 176.044 176.870 0.033 0.000 1.014 111 L CA -1.204 53.660 54.840 0.040 0.000 0.815 111 L CB 1.917 44.000 42.059 0.040 0.000 1.268 111 L HN 0.353 nan 8.230 nan 0.000 0.428 112 V N 4.063 123.996 119.914 0.032 0.000 2.380 112 V HA 0.303 4.431 4.120 0.013 0.000 0.286 112 V C -0.350 175.760 176.094 0.027 0.000 1.015 112 V CA -0.443 61.873 62.300 0.027 0.000 0.834 112 V CB 1.744 33.582 31.823 0.025 0.000 1.009 112 V HN 0.402 nan 8.190 nan 0.000 0.428 113 L N 5.718 126.956 121.223 0.024 0.000 2.281 113 L HA 0.577 4.925 4.340 0.013 0.000 0.285 113 L C 0.937 177.819 176.870 0.020 0.000 1.074 113 L CA 0.668 55.522 54.840 0.023 0.000 0.817 113 L CB 1.437 43.509 42.059 0.022 0.000 1.168 113 L HN 0.852 nan 8.230 nan 0.000 0.434 114 T N -1.630 112.936 114.554 0.020 0.000 2.889 114 T HA 0.328 4.685 4.350 0.013 0.000 0.278 114 T C -0.105 174.604 174.700 0.015 0.000 0.995 114 T CA -0.960 61.150 62.100 0.017 0.000 0.966 114 T CB 0.831 69.710 68.868 0.017 0.000 1.237 114 T HN 0.403 nan 8.240 nan 0.000 0.591 115 D N 1.678 122.084 120.400 0.011 0.000 2.479 115 D HA 0.141 4.789 4.640 0.013 0.000 0.257 115 D C -1.490 174.816 176.300 0.010 0.000 1.230 115 D CA -1.739 52.267 54.000 0.009 0.000 0.912 115 D CB 0.789 41.593 40.800 0.006 0.000 1.130 115 D HN 0.161 nan 8.370 nan 0.000 0.515 116 P HA -0.141 nan 4.420 nan 0.000 0.215 116 P C 1.201 178.506 177.300 0.008 0.000 1.153 116 P CA 2.128 65.235 63.100 0.011 0.000 0.853 116 P CB 0.107 31.814 31.700 0.011 0.000 0.788 117 E N 0.538 120.741 120.200 0.006 0.000 2.160 117 E HA -0.206 4.152 4.350 0.013 0.000 0.195 117 E C 1.920 178.521 176.600 0.002 0.000 0.991 117 E CA 1.222 57.624 56.400 0.003 0.000 0.810 117 E CB -1.206 28.496 29.700 0.003 0.000 0.742 117 E HN 0.296 nan 8.360 nan 0.000 0.466 118 R N -1.055 119.447 120.500 0.003 0.000 2.426 118 R HA 0.340 4.688 4.340 0.013 0.000 0.263 118 R C 1.707 178.009 176.300 0.003 0.000 0.961 118 R CA 0.517 56.617 56.100 0.001 0.000 1.086 118 R CB -0.412 29.886 30.300 -0.002 0.000 1.186 118 R HN 0.500 nan 8.270 nan 0.000 0.537 119 R N 0.626 121.130 120.500 0.007 0.000 3.603 119 R HA -0.285 4.063 4.340 0.013 0.000 0.560 119 R C 1.194 177.506 176.300 0.020 0.000 0.241 119 R CA 1.838 57.946 56.100 0.013 0.000 1.735 119 R CB -1.668 28.637 30.300 0.009 0.000 0.912 119 R HN 0.071 nan 8.270 nan 0.000 0.603 120 M N 0.583 120.201 119.600 0.031 0.000 2.539 120 M HA 0.024 4.511 4.480 0.013 0.000 0.261 120 M C 2.263 178.574 176.300 0.019 0.000 1.069 120 M CA 1.555 56.881 55.300 0.043 0.000 1.081 120 M CB -1.264 31.380 32.600 0.074 0.000 1.412 120 M HN 0.528 nan 8.290 nan 0.000 0.482 121 L N 0.128 121.352 121.223 0.001 0.000 1.994 121 L HA -0.099 4.249 4.340 0.013 0.000 0.208 121 L C 2.741 179.604 176.870 -0.011 0.000 1.071 121 L CA 2.125 56.954 54.840 -0.019 0.000 0.745 121 L CB -1.745 40.301 42.059 -0.022 0.000 0.892 121 L HN 0.294 nan 8.230 nan 0.000 0.431 122 A N -0.625 122.194 122.820 -0.002 0.000 1.933 122 A HA -0.099 4.229 4.320 0.013 0.000 0.218 122 A C 2.491 180.079 177.584 0.008 0.000 1.175 122 A CA 1.747 53.785 52.037 0.002 0.000 0.628 122 A CB -0.929 18.074 19.000 0.005 0.000 0.814 122 A HN 0.386 nan 8.150 nan 0.000 0.444 123 A N -0.672 122.159 122.820 0.017 0.000 1.898 123 A HA -0.127 4.200 4.320 0.013 0.000 0.216 123 A C 2.270 179.868 177.584 0.024 0.000 1.181 123 A CA 1.547 53.600 52.037 0.027 0.000 0.620 123 A CB -0.489 18.537 19.000 0.043 0.000 0.819 123 A HN 0.354 nan 8.150 nan 0.000 0.442 124 R N 0.307 120.820 120.500 0.020 0.000 2.080 124 R HA -0.152 4.196 4.340 0.013 0.000 0.236 124 R C 1.909 178.207 176.300 -0.003 0.000 1.137 124 R CA 2.144 58.251 56.100 0.012 0.000 0.943 124 R CB -0.691 29.601 30.300 -0.013 0.000 0.846 124 R HN 0.752 nan 8.270 nan 0.000 0.431 125 E N -0.180 120.014 120.200 -0.010 0.000 2.077 125 E HA -0.214 4.144 4.350 0.013 0.000 0.193 125 E C 1.846 178.443 176.600 -0.005 0.000 0.989 125 E CA 1.349 57.742 56.400 -0.012 0.000 0.800 125 E CB -0.102 29.590 29.700 -0.014 0.000 0.746 125 E HN 0.267 nan 8.360 nan 0.000 0.452 126 E N 0.747 120.948 120.200 0.002 0.000 2.150 126 E HA -0.102 4.256 4.350 0.013 0.000 0.193 126 E C 1.725 178.328 176.600 0.006 0.000 0.985 126 E CA 1.153 57.556 56.400 0.005 0.000 0.814 126 E CB -0.076 29.631 29.700 0.010 0.000 0.752 126 E HN 0.242 nan 8.360 nan 0.000 0.466 127 A N 0.140 122.964 122.820 0.006 0.000 1.930 127 A HA -0.014 4.314 4.320 0.013 0.000 0.215 127 A C 2.200 179.780 177.584 -0.007 0.000 1.176 127 A CA 0.946 52.985 52.037 0.003 0.000 0.632 127 A CB -0.528 18.477 19.000 0.008 0.000 0.819 127 A HN 0.313 nan 8.150 nan 0.000 0.445 128 L N -0.716 120.501 121.223 -0.009 0.000 2.056 128 L HA -0.202 4.146 4.340 0.013 0.000 0.207 128 L C 3.332 180.196 176.870 -0.010 0.000 1.078 128 L CA 1.398 56.229 54.840 -0.015 0.000 0.749 128 L CB -0.678 41.371 42.059 -0.017 0.000 0.901 128 L HN 0.509 nan 8.230 nan 0.000 0.433 129 R N 0.482 120.978 120.500 -0.006 0.000 2.127 129 R HA -0.121 4.227 4.340 0.013 0.000 0.238 129 R C 1.937 178.237 176.300 0.001 0.000 1.134 129 R CA 1.769 57.868 56.100 -0.002 0.000 0.975 129 R CB -1.541 28.759 30.300 -0.000 0.000 0.865 129 R HN 0.368 nan 8.270 nan 0.000 0.447 130 L N -0.188 121.036 121.223 0.002 0.000 2.095 130 L HA -0.036 4.312 4.340 0.013 0.000 0.204 130 L C 2.888 179.761 176.870 0.004 0.000 1.080 130 L CA 1.618 56.462 54.840 0.006 0.000 0.759 130 L CB -0.262 41.802 42.059 0.008 0.000 0.914 130 L HN 0.400 nan 8.230 nan 0.000 0.439 131 K N 0.676 121.073 120.400 -0.004 0.000 2.152 131 K HA -0.234 4.094 4.320 0.013 0.000 0.206 131 K C 2.065 178.667 176.600 0.002 0.000 1.048 131 K CA 1.827 58.110 56.287 -0.007 0.000 0.933 131 K CB 0.094 32.578 32.500 -0.027 0.000 0.721 131 K HN 0.374 nan 8.250 nan 0.000 0.447 132 E N 1.432 121.633 120.200 0.001 0.000 2.112 132 E HA -0.183 4.175 4.350 0.013 0.000 0.190 132 E C 1.527 178.131 176.600 0.008 0.000 0.979 132 E CA 1.253 57.655 56.400 0.004 0.000 0.814 132 E CB -0.529 29.172 29.700 0.001 0.000 0.762 132 E HN 0.809 nan 8.360 nan 0.000 0.460 133 E N -0.483 119.722 120.200 0.009 0.000 2.318 133 E HA 0.139 4.497 4.350 0.013 0.000 0.193 133 E C 1.767 178.376 176.600 0.015 0.000 0.998 133 E CA 0.638 57.045 56.400 0.011 0.000 0.859 133 E CB 0.058 29.764 29.700 0.010 0.000 0.812 133 E HN 0.463 nan 8.360 nan 0.000 0.492 134 L N -0.074 121.160 121.223 0.017 0.000 2.731 134 L HA 0.396 4.744 4.340 0.013 0.000 0.240 134 L C 1.165 178.052 176.870 0.027 0.000 1.120 134 L CA 0.113 54.967 54.840 0.023 0.000 0.913 134 L CB 0.625 42.699 42.059 0.026 0.000 1.213 134 L HN 0.379 nan 8.230 nan 0.000 0.515 135 G N 1.408 110.224 108.800 0.025 0.000 2.249 135 G HA2 -0.278 3.690 3.960 0.013 0.000 0.273 135 G HA3 -0.278 3.690 3.960 0.013 0.000 0.273 135 G C 0.394 175.322 174.900 0.047 0.000 1.036 135 G CA 0.293 45.413 45.100 0.032 0.000 0.824 135 G HN 0.486 nan 8.290 nan 0.000 0.504 136 A N -0.629 122.216 122.820 0.043 0.000 2.332 136 A HA 0.705 5.033 4.320 0.013 0.000 0.258 136 A C 0.124 177.758 177.584 0.084 0.000 1.087 136 A CA -0.272 51.801 52.037 0.060 0.000 0.802 136 A CB 0.569 19.591 19.000 0.037 0.000 1.042 136 A HN 1.375 nan 8.150 nan 0.000 0.489 137 F N 1.265 121.193 119.950 -0.037 0.000 2.384 137 F HA 0.567 5.101 4.527 0.013 0.000 0.338 137 F C 0.032 175.813 175.800 -0.032 0.000 1.103 137 F CA -0.751 57.221 58.000 -0.047 0.000 1.157 137 F CB 1.018 39.964 39.000 -0.090 0.000 1.167 137 F HN 0.514 nan 8.300 nan 0.000 0.529 138 M N 9.159 128.142 119.600 -1.028 0.000 2.093 138 M HA 0.359 4.847 4.480 0.013 0.000 0.297 138 M C -2.276 173.436 176.300 -0.981 0.000 0.938 138 M CA -1.772 53.080 55.300 -0.747 0.000 0.920 138 M CB 2.007 34.407 32.600 -0.333 0.000 1.517 138 M HN 0.359 nan 8.290 nan 0.000 0.427 139 P HA -0.163 nan 4.420 nan 0.000 0.216 139 P C -0.394 176.792 177.300 -0.192 0.000 1.157 139 P CA 1.468 64.359 63.100 -0.348 0.000 0.880 139 P CB 0.091 31.723 31.700 -0.113 0.000 0.791 140 D N -1.742 118.576 120.400 -0.136 0.000 2.760 140 D HA -0.165 4.483 4.640 0.013 0.000 0.244 140 D C 1.055 177.364 176.300 0.015 0.000 1.123 140 D CA 0.829 54.816 54.000 -0.022 0.000 0.719 140 D CB -1.437 39.345 40.800 -0.029 0.000 1.045 140 D HN 0.441 nan 8.370 nan 0.000 0.426 141 Q N -0.962 118.805 119.800 -0.056 0.000 2.325 141 Q HA -0.223 4.124 4.340 0.013 0.000 0.211 141 Q C 1.648 177.516 176.000 -0.221 0.000 0.988 141 Q CA 1.625 57.324 55.803 -0.173 0.000 0.887 141 Q CB -0.438 28.111 28.738 -0.315 0.000 0.915 141 Q HN 0.576 nan 8.270 nan 0.000 0.440 142 F N 0.668 120.678 119.950 0.101 0.000 2.512 142 F HA 0.168 4.702 4.527 0.012 0.000 0.296 142 F C 1.790 177.658 175.800 0.113 0.000 1.110 142 F CA 0.658 58.740 58.000 0.138 0.000 1.446 142 F CB 0.363 39.517 39.000 0.256 0.000 1.092 142 F HN -0.016 nan 8.300 nan 0.000 0.554 143 K N -1.080 119.454 120.400 0.224 0.000 2.391 143 K HA 0.064 4.392 4.320 0.013 0.000 0.197 143 K C 0.327 176.981 176.600 0.089 0.000 1.087 143 K CA -0.129 56.245 56.287 0.146 0.000 1.012 143 K CB 0.191 32.762 32.500 0.118 0.000 0.925 143 K HN -0.107 nan 8.250 nan 0.000 0.547 144 N N 3.402 122.144 118.700 0.071 0.000 2.416 144 N HA 0.023 4.771 4.740 0.013 0.000 0.265 144 N C -1.784 173.758 175.510 0.053 0.000 1.195 144 N CA -1.495 51.590 53.050 0.057 0.000 0.943 144 N CB 1.117 39.636 38.487 0.052 0.000 1.115 144 N HN -0.031 nan 8.380 nan 0.000 0.481 145 P HA -0.109 nan 4.420 nan 0.000 0.225 145 P C 0.764 178.086 177.300 0.036 0.000 1.148 145 P CA 0.693 63.813 63.100 0.033 0.000 0.779 145 P CB 0.255 31.968 31.700 0.020 0.000 0.780 146 A N 0.478 123.330 122.820 0.053 0.000 1.969 146 A HA -0.209 4.118 4.320 0.013 0.000 0.218 146 A C 2.367 179.981 177.584 0.049 0.000 1.169 146 A CA 1.575 53.662 52.037 0.082 0.000 0.635 146 A CB -1.489 17.565 19.000 0.090 0.000 0.810 146 A HN 0.163 nan 8.150 nan 0.000 0.445 147 N N 0.804 119.524 118.700 0.033 0.000 2.025 147 N HA -0.159 4.589 4.740 0.013 0.000 0.194 147 N C 1.685 177.193 175.510 -0.002 0.000 1.044 147 N CA 2.189 55.246 53.050 0.012 0.000 0.851 147 N CB -0.622 37.886 38.487 0.035 0.000 1.036 147 N HN 0.189 nan 8.380 nan 0.000 0.422 148 V N 1.481 121.422 119.914 0.045 0.000 2.255 148 V HA -0.209 3.918 4.120 0.013 0.000 0.247 148 V C 2.730 178.829 176.094 0.008 0.000 1.051 148 V CA 2.075 64.416 62.300 0.068 0.000 1.018 148 V CB -0.630 31.213 31.823 0.033 0.000 0.641 148 V HN 0.398 nan 8.190 nan 0.000 0.445 149 R N 0.017 120.501 120.500 -0.026 0.000 2.139 149 R HA -0.205 4.142 4.340 0.013 0.000 0.243 149 R C 2.232 178.343 176.300 -0.315 0.000 1.145 149 R CA 1.628 57.718 56.100 -0.016 0.000 0.976 149 R CB -0.454 29.901 30.300 0.091 0.000 0.866 149 R HN 0.531 nan 8.270 nan 0.000 0.449 150 A N 0.130 122.504 122.820 -0.743 0.000 1.902 150 A HA -0.182 4.145 4.320 0.013 0.000 0.217 150 A C 1.694 178.741 177.584 -0.895 0.000 1.181 150 A CA 1.519 52.621 52.037 -1.558 0.000 0.623 150 A CB -0.628 17.619 19.000 -1.255 0.000 0.818 150 A HN 0.449 nan 8.150 nan 0.000 0.443 151 H N -3.262 115.617 119.070 -0.318 0.000 2.448 151 H HA -0.030 4.533 4.556 0.013 0.000 0.292 151 H C 1.848 177.073 175.328 -0.172 0.000 1.035 151 H CA 1.475 57.394 56.048 -0.215 0.000 1.349 151 H CB -0.367 29.306 29.762 -0.147 0.000 1.425 151 H HN 0.677 nan 8.280 nan 0.000 0.539 152 Y N 1.873 122.103 120.300 -0.116 0.000 2.352 152 Y HA -0.095 4.461 4.550 0.011 0.000 0.292 152 Y C 1.959 177.787 175.900 -0.120 0.000 1.136 152 Y CA 1.165 59.225 58.100 -0.067 0.000 1.227 152 Y CB 0.269 38.723 38.460 -0.010 0.000 0.991 152 Y HN 0.117 nan 8.280 nan 0.000 0.545 153 E N -1.682 118.415 120.200 -0.172 0.000 2.307 153 E HA -0.013 4.345 4.350 0.013 0.000 0.195 153 E C 1.649 178.118 176.600 -0.218 0.000 0.975 153 E CA 1.149 57.444 56.400 -0.176 0.000 0.878 153 E CB 0.346 30.056 29.700 0.018 0.000 0.845 153 E HN 0.574 nan 8.360 nan 0.000 0.488 154 T N -3.351 111.050 114.554 -0.256 0.000 3.272 154 T HA 0.036 4.393 4.350 0.013 0.000 0.247 154 T C 2.067 176.635 174.700 -0.219 0.000 0.990 154 T CA 0.556 62.541 62.100 -0.191 0.000 1.213 154 T CB -0.375 68.436 68.868 -0.096 0.000 1.124 154 T HN -0.172 nan 8.240 nan 0.000 0.401 155 T N 2.022 116.469 114.554 -0.178 0.000 2.635 155 T HA 0.007 4.365 4.350 0.013 0.000 0.267 155 T C 2.182 176.730 174.700 -0.253 0.000 1.040 155 T CA 1.907 63.932 62.100 -0.123 0.000 1.156 155 T CB -1.270 67.621 68.868 0.038 0.000 0.863 155 T HN 0.605 nan 8.240 nan 0.000 0.430 156 G N 2.504 111.072 108.800 -0.386 0.000 2.514 156 G HA2 -0.177 3.790 3.960 0.013 0.000 0.217 156 G HA3 -0.177 3.790 3.960 0.013 0.000 0.217 156 G C -0.658 173.758 174.900 -0.807 0.000 1.198 156 G CA 0.898 45.644 45.100 -0.591 0.000 0.780 156 G HN 0.401 nan 8.290 nan 0.000 0.565 157 P HA -0.075 nan 4.420 nan 0.000 0.215 157 P C 1.688 178.848 177.300 -0.234 0.000 1.157 157 P CA 1.535 64.198 63.100 -0.728 0.000 0.874 157 P CB -0.032 31.344 31.700 -0.541 0.000 0.790 158 E N -1.028 119.042 120.200 -0.216 0.000 2.058 158 E HA -0.202 4.156 4.350 0.013 0.000 0.194 158 E C 1.907 178.459 176.600 -0.079 0.000 0.997 158 E CA 0.950 57.287 56.400 -0.106 0.000 0.801 158 E CB -0.719 28.931 29.700 -0.084 0.000 0.746 158 E HN 0.084 nan 8.360 nan 0.000 0.450 159 L N 0.188 121.349 121.223 -0.103 0.000 2.017 159 L HA -0.193 4.155 4.340 0.013 0.000 0.208 159 L C 2.238 179.079 176.870 -0.049 0.000 1.073 159 L CA 1.711 56.504 54.840 -0.078 0.000 0.745 159 L CB -0.700 41.287 42.059 -0.121 0.000 0.894 159 L HN 0.154 nan 8.230 nan 0.000 0.432 160 Y N 0.526 120.756 120.300 -0.117 0.000 2.128 160 Y HA -0.297 4.258 4.550 0.009 0.000 0.284 160 Y C 2.674 178.539 175.900 -0.060 0.000 1.154 160 Y CA 2.321 60.397 58.100 -0.040 0.000 1.149 160 Y CB -0.237 38.311 38.460 0.148 0.000 0.976 160 Y HN 0.476 nan 8.280 nan 0.000 0.505 161 E N -0.174 120.043 120.200 0.028 0.000 2.051 161 E HA -0.213 4.145 4.350 0.013 0.000 0.192 161 E C 2.233 178.748 176.600 -0.142 0.000 0.991 161 E CA 1.168 57.534 56.400 -0.057 0.000 0.799 161 E CB -0.372 29.334 29.700 0.010 0.000 0.748 161 E HN 0.532 nan 8.360 nan 0.000 0.449 162 A N 0.677 123.419 122.820 -0.129 0.000 2.015 162 A HA -0.055 4.273 4.320 0.013 0.000 0.219 162 A C 1.811 179.229 177.584 -0.277 0.000 1.163 162 A CA 0.816 52.760 52.037 -0.155 0.000 0.646 162 A CB -0.222 18.717 19.000 -0.103 0.000 0.806 162 A HN 0.318 nan 8.150 nan 0.000 0.448 163 L N -1.167 119.858 121.223 -0.330 0.000 2.848 163 L HA 0.197 4.545 4.340 0.013 0.000 0.240 163 L C 0.101 176.732 176.870 -0.399 0.000 1.232 163 L CA -0.203 54.367 54.840 -0.450 0.000 1.031 163 L CB -0.254 41.540 42.059 -0.441 0.000 1.338 163 L HN 0.263 nan 8.230 nan 0.000 0.509 164 E N 0.714 120.698 120.200 -0.359 0.000 2.494 164 E HA -0.262 4.095 4.350 0.013 0.000 0.249 164 E C 1.358 177.689 176.600 -0.448 0.000 1.184 164 E CA 0.894 57.094 56.400 -0.332 0.000 0.727 164 E CB -1.398 28.167 29.700 -0.226 0.000 1.281 164 E HN 0.719 nan 8.360 nan 0.000 0.405 165 G N -0.515 107.819 108.800 -0.777 0.000 2.205 165 G HA2 -0.449 3.519 3.960 0.013 0.000 0.269 165 G HA3 -0.449 3.519 3.960 0.013 0.000 0.269 165 G C 0.314 175.008 174.900 -0.345 0.000 0.977 165 G CA 0.705 45.205 45.100 -0.999 0.000 0.652 165 G HN 0.326 nan 8.290 nan 0.000 0.539 166 R N 0.065 120.408 120.500 -0.262 0.000 2.408 166 R HA 0.649 4.997 4.340 0.013 0.000 0.308 166 R C -0.010 176.237 176.300 -0.087 0.000 1.210 166 R CA -0.008 56.020 56.100 -0.120 0.000 1.115 166 R CB 0.380 30.616 30.300 -0.108 0.000 1.127 166 R HN 0.367 nan 8.270 nan 0.000 0.523 167 I N 1.288 121.848 120.570 -0.017 0.000 2.548 167 I HA 0.166 4.344 4.170 0.013 0.000 0.287 167 I C -0.061 176.108 176.117 0.087 0.000 1.103 167 I CA -0.500 60.818 61.300 0.030 0.000 1.049 167 I CB 2.469 40.485 38.000 0.028 0.000 1.232 167 I HN 0.472 nan 8.210 nan 0.000 0.429 168 D N 4.318 124.804 120.400 0.144 0.000 2.262 168 D HA 0.220 4.868 4.640 0.013 0.000 0.212 168 D C 0.508 176.907 176.300 0.165 0.000 0.964 168 D CA 0.700 54.826 54.000 0.210 0.000 0.875 168 D CB 0.996 41.907 40.800 0.185 0.000 0.996 168 D HN 0.539 nan 8.370 nan 0.000 0.497 169 A N 0.420 123.331 122.820 0.152 0.000 2.488 169 A HA 0.487 4.815 4.320 0.013 0.000 0.298 169 A C -1.812 175.906 177.584 0.223 0.000 1.044 169 A CA -0.604 51.526 52.037 0.155 0.000 0.693 169 A CB 1.541 20.605 19.000 0.107 0.000 1.272 169 A HN 0.008 nan 8.150 nan 0.000 0.402 170 F N 3.119 123.105 119.950 0.060 0.000 2.444 170 F HA 0.687 5.219 4.527 0.010 0.000 0.342 170 F C -1.059 174.786 175.800 0.076 0.000 1.121 170 F CA -1.067 56.974 58.000 0.068 0.000 0.997 170 F CB 1.692 40.726 39.000 0.057 0.000 1.130 170 F HN 0.358 nan 8.300 nan 0.000 0.454 171 V N 7.235 126.918 119.914 -0.384 0.000 2.495 171 V HA 0.482 4.610 4.120 0.013 0.000 0.298 171 V C -1.505 174.296 176.094 -0.487 0.000 1.031 171 V CA -0.907 61.165 62.300 -0.380 0.000 0.871 171 V CB 1.476 33.215 31.823 -0.140 0.000 0.988 171 V HN 0.723 nan 8.190 nan 0.000 0.432 172 Y N 2.047 122.004 120.300 -0.571 0.000 2.482 172 Y HA 0.636 5.194 4.550 0.012 0.000 0.334 172 Y C 0.286 176.031 175.900 -0.258 0.000 1.091 172 Y CA -0.739 57.104 58.100 -0.427 0.000 1.027 172 Y CB 2.146 40.283 38.460 -0.538 0.000 1.306 172 Y HN 0.696 nan 8.280 nan 0.000 0.446 173 G N 3.246 111.457 108.800 -0.981 0.000 2.639 173 G HA2 0.311 4.278 3.960 0.013 0.000 0.312 173 G HA3 0.311 4.278 3.960 0.013 0.000 0.312 173 G C -0.310 174.176 174.900 -0.689 0.000 0.911 173 G CA -0.260 44.420 45.100 -0.701 0.000 1.410 173 G HN 0.614 nan 8.290 nan 0.000 0.469 174 S N 1.587 117.094 115.700 -0.322 0.000 2.546 174 S HA 0.384 4.861 4.470 0.013 0.000 0.290 174 S C 1.418 175.964 174.600 -0.090 0.000 1.290 174 S CA 0.529 58.674 58.200 -0.092 0.000 1.069 174 S CB 0.763 63.947 63.200 -0.027 0.000 0.846 174 S HN 0.675 nan 8.310 nan 0.000 0.495 175 G N 2.286 111.092 108.800 0.010 0.000 2.478 175 G HA2 0.048 4.016 3.960 0.013 0.000 0.211 175 G HA3 0.048 4.016 3.960 0.013 0.000 0.211 175 G C 1.201 176.161 174.900 0.101 0.000 1.726 175 G CA 0.443 45.569 45.100 0.043 0.000 0.725 175 G HN 0.792 nan 8.290 nan 0.000 0.654 176 T N -1.999 112.585 114.554 0.050 0.000 3.088 176 T HA 0.357 4.715 4.350 0.013 0.000 0.259 176 T C 1.957 176.710 174.700 0.089 0.000 1.122 176 T CA 1.141 63.240 62.100 -0.003 0.000 1.095 176 T CB 0.190 68.907 68.868 -0.251 0.000 0.930 176 T HN 1.701 nan 8.240 nan 0.000 0.508 177 G N 0.339 109.187 108.800 0.081 0.000 2.199 177 G HA2 -0.232 3.736 3.960 0.013 0.000 0.254 177 G HA3 -0.232 3.736 3.960 0.013 0.000 0.254 177 G C 1.170 176.114 174.900 0.073 0.000 0.982 177 G CA 0.107 45.256 45.100 0.083 0.000 0.632 177 G HN 0.909 nan 8.290 nan 0.000 0.529 178 G N -0.199 108.641 108.800 0.066 0.000 2.418 178 G HA2 0.006 3.973 3.960 0.013 0.000 0.217 178 G HA3 0.006 3.973 3.960 0.013 0.000 0.217 178 G C 1.650 176.557 174.900 0.013 0.000 1.158 178 G CA 2.411 47.569 45.100 0.096 0.000 0.771 178 G HN 0.618 nan 8.290 nan 0.000 0.545 179 T N 0.850 115.226 114.554 -0.296 0.000 2.701 179 T HA -0.055 4.303 4.350 0.013 0.000 0.263 179 T C 2.284 176.812 174.700 -0.288 0.000 1.040 179 T CA 0.978 62.611 62.100 -0.778 0.000 1.147 179 T CB -0.161 68.054 68.868 -1.088 0.000 0.865 179 T HN 0.214 nan 8.240 nan 0.000 0.426 180 I N 0.713 121.252 120.570 -0.052 0.000 2.286 180 I HA -0.205 3.972 4.170 0.013 0.000 0.248 180 I C 2.294 178.515 176.117 0.173 0.000 1.115 180 I CA 1.197 62.608 61.300 0.185 0.000 1.392 180 I CB -0.123 37.999 38.000 0.204 0.000 1.065 180 I HN 0.261 nan 8.210 nan 0.000 0.418 181 T N 0.109 114.721 114.554 0.097 0.000 2.732 181 T HA -0.060 4.297 4.350 0.013 0.000 0.261 181 T C 1.711 176.473 174.700 0.103 0.000 1.040 181 T CA 1.266 63.419 62.100 0.088 0.000 1.145 181 T CB -0.808 68.097 68.868 0.062 0.000 0.866 181 T HN 0.572 nan 8.240 nan 0.000 0.427 182 G N 1.200 110.067 108.800 0.110 0.000 2.459 182 G HA2 -0.191 3.777 3.960 0.013 0.000 0.217 182 G HA3 -0.191 3.777 3.960 0.013 0.000 0.217 182 G C 1.711 176.725 174.900 0.191 0.000 1.183 182 G CA 1.017 46.232 45.100 0.192 0.000 0.776 182 G HN 0.420 nan 8.290 nan 0.000 0.552 183 V N 1.600 121.534 119.914 0.033 0.000 2.427 183 V HA -0.043 4.085 4.120 0.013 0.000 0.248 183 V C 3.135 179.182 176.094 -0.079 0.000 1.051 183 V CA 1.894 64.106 62.300 -0.146 0.000 1.048 183 V CB -1.031 30.484 31.823 -0.513 0.000 0.666 183 V HN 0.456 nan 8.190 nan 0.000 0.456 184 G N -0.053 108.788 108.800 0.068 0.000 2.480 184 G HA2 -0.274 3.694 3.960 0.013 0.000 0.216 184 G HA3 -0.274 3.694 3.960 0.013 0.000 0.216 184 G C 1.736 176.698 174.900 0.103 0.000 1.200 184 G CA 0.934 46.112 45.100 0.130 0.000 0.782 184 G HN 0.413 nan 8.290 nan 0.000 0.554 185 R N -1.077 119.509 120.500 0.144 0.000 2.083 185 R HA -0.136 4.212 4.340 0.013 0.000 0.237 185 R C 2.345 178.757 176.300 0.188 0.000 1.137 185 R CA 1.562 57.755 56.100 0.156 0.000 0.951 185 R CB -0.682 29.705 30.300 0.145 0.000 0.851 185 R HN 0.483 nan 8.270 nan 0.000 0.434 186 Y N 1.530 121.909 120.300 0.132 0.000 2.114 186 Y HA -0.262 4.297 4.550 0.016 0.000 0.282 186 Y C 2.000 177.785 175.900 -0.191 0.000 1.165 186 Y CA 1.744 59.775 58.100 -0.116 0.000 1.148 186 Y CB -0.221 38.068 38.460 -0.284 0.000 0.972 186 Y HN -0.018 nan 8.280 nan 0.000 0.504 187 L N -0.148 121.052 121.223 -0.037 0.000 2.027 187 L HA -0.207 4.140 4.340 0.013 0.000 0.206 187 L C 2.083 178.872 176.870 -0.135 0.000 1.074 187 L CA 1.498 56.280 54.840 -0.097 0.000 0.745 187 L CB -0.561 41.472 42.059 -0.044 0.000 0.898 187 L HN 0.059 nan 8.230 nan 0.000 0.433 188 K N 0.294 120.651 120.400 -0.073 0.000 2.611 188 K HA -0.082 4.246 4.320 0.013 0.000 0.193 188 K C 0.968 177.510 176.600 -0.097 0.000 1.026 188 K CA 0.520 56.769 56.287 -0.064 0.000 1.063 188 K CB 0.077 32.571 32.500 -0.010 0.000 0.839 188 K HN 0.440 nan 8.250 nan 0.000 0.505 189 E N -0.580 119.515 120.200 -0.176 0.000 2.511 189 E HA 0.074 4.431 4.350 0.013 0.000 0.209 189 E C 1.001 177.447 176.600 -0.257 0.000 0.986 189 E CA 0.033 56.319 56.400 -0.191 0.000 0.974 189 E CB 0.677 30.250 29.700 -0.212 0.000 1.030 189 E HN 0.127 nan 8.360 nan 0.000 0.490 190 R N 0.081 120.395 120.500 -0.310 0.000 2.521 190 R HA 0.345 4.693 4.340 0.013 0.000 0.289 190 R C 0.166 176.389 176.300 -0.128 0.000 0.936 190 R CA 0.137 56.059 56.100 -0.297 0.000 1.089 190 R CB 1.289 31.199 30.300 -0.650 0.000 1.348 190 R HN -0.029 nan 8.270 nan 0.000 0.536 191 I N 1.460 121.951 120.570 -0.133 0.000 2.641 191 I HA 0.239 4.417 4.170 0.013 0.000 0.275 191 I C -2.164 173.836 176.117 -0.195 0.000 1.129 191 I CA -1.998 59.205 61.300 -0.162 0.000 1.094 191 I CB 2.253 40.145 38.000 -0.181 0.000 1.232 191 I HN -0.297 nan 8.210 nan 0.000 0.503 192 P HA -0.208 nan 4.420 nan 0.000 0.218 192 P C 0.861 178.166 177.300 0.009 0.000 1.146 192 P CA 1.775 64.856 63.100 -0.033 0.000 0.820 192 P CB -0.058 31.656 31.700 0.024 0.000 0.778 193 H N -4.276 114.807 119.070 0.022 0.000 2.755 193 H HA 0.280 4.838 4.556 0.004 0.000 0.273 193 H C 0.420 175.771 175.328 0.038 0.000 1.055 193 H CA -0.495 55.569 56.048 0.026 0.000 1.191 193 H CB -0.818 28.958 29.762 0.023 0.000 1.536 193 H HN -0.154 nan 8.280 nan 0.000 0.529 194 V N 1.919 121.686 119.914 -0.244 0.000 2.617 194 V HA 0.365 4.493 4.120 0.013 0.000 0.304 194 V C 0.091 176.215 176.094 0.050 0.000 1.040 194 V CA 0.629 62.883 62.300 -0.077 0.000 1.149 194 V CB -0.381 31.390 31.823 -0.088 0.000 0.914 194 V HN 0.758 nan 8.190 nan 0.000 0.487 195 K N 5.999 126.459 120.400 0.100 0.000 2.240 195 K HA 0.666 4.993 4.320 0.013 0.000 0.271 195 K C -0.844 175.827 176.600 0.120 0.000 1.018 195 K CA -0.366 55.979 56.287 0.096 0.000 0.874 195 K CB 1.565 34.117 32.500 0.087 0.000 1.098 195 K HN 0.748 nan 8.250 nan 0.000 0.458 196 V N 4.394 124.377 119.914 0.115 0.000 2.348 196 V HA 0.408 4.536 4.120 0.013 0.000 0.270 196 V C -0.241 175.887 176.094 0.058 0.000 1.037 196 V CA -0.554 61.834 62.300 0.147 0.000 0.872 196 V CB 0.414 32.344 31.823 0.179 0.000 1.002 196 V HN 0.789 nan 8.190 nan 0.000 0.464 197 I N 4.686 125.253 120.570 -0.005 0.000 2.362 197 I HA 0.621 4.798 4.170 0.013 0.000 0.289 197 I C 0.571 176.629 176.117 -0.098 0.000 0.994 197 I CA -0.405 60.869 61.300 -0.043 0.000 1.158 197 I CB 1.734 39.709 38.000 -0.041 0.000 1.315 197 I HN 0.620 nan 8.210 nan 0.000 0.451 198 A N 6.509 129.285 122.820 -0.073 0.000 2.322 198 A HA 0.748 5.076 4.320 0.013 0.000 0.269 198 A C -0.395 177.111 177.584 -0.131 0.000 1.094 198 A CA -0.338 51.641 52.037 -0.097 0.000 0.807 198 A CB 0.889 19.851 19.000 -0.063 0.000 1.047 198 A HN 0.477 nan 8.150 nan 0.000 0.487 199 V N 1.981 121.782 119.914 -0.189 0.000 2.656 199 V HA 0.621 4.749 4.120 0.013 0.000 0.307 199 V C -0.253 175.667 176.094 -0.290 0.000 1.051 199 V CA -0.421 61.742 62.300 -0.229 0.000 0.893 199 V CB 1.555 33.219 31.823 -0.265 0.000 0.999 199 V HN 1.115 nan 8.190 nan 0.000 0.426 200 E N 4.385 124.397 120.200 -0.312 0.000 2.390 200 E HA 0.596 4.954 4.350 0.013 0.000 0.277 200 E C -3.199 173.118 176.600 -0.473 0.000 0.939 200 E CA -2.481 53.698 56.400 -0.369 0.000 0.769 200 E CB 2.705 32.245 29.700 -0.267 0.000 1.251 200 E HN 0.345 nan 8.360 nan 0.000 0.450 201 P HA 0.047 nan 4.420 nan 0.000 0.267 201 P C 0.172 177.167 177.300 -0.508 0.000 1.205 201 P CA 0.338 63.099 63.100 -0.565 0.000 0.765 201 P CB 1.111 32.415 31.700 -0.660 0.000 0.828 202 A N 4.982 127.383 122.820 -0.699 0.000 1.940 202 A HA -0.221 4.106 4.320 0.013 0.000 0.219 202 A C 1.792 178.978 177.584 -0.664 0.000 1.176 202 A CA 1.374 52.899 52.037 -0.854 0.000 0.631 202 A CB -0.735 17.145 19.000 -1.865 0.000 0.814 202 A HN 0.486 nan 8.150 nan 0.000 0.446 203 R N -0.856 119.290 120.500 -0.590 0.000 2.339 203 R HA 0.079 4.427 4.340 0.013 0.000 0.199 203 R C 0.420 176.639 176.300 -0.134 0.000 1.018 203 R CA 0.841 56.766 56.100 -0.292 0.000 1.036 203 R CB -0.104 30.103 30.300 -0.154 0.000 0.899 203 R HN 0.343 nan 8.270 nan 0.000 0.473 204 S N 1.284 116.880 115.700 -0.174 0.000 2.646 204 S HA 0.013 4.491 4.470 0.013 0.000 0.217 204 S C -0.539 173.979 174.600 -0.137 0.000 0.836 204 S CA -0.700 57.448 58.200 -0.088 0.000 1.094 204 S CB -0.305 62.908 63.200 0.022 0.000 1.557 204 S HN 0.364 nan 8.310 nan 0.000 0.449 205 N N 2.104 120.710 118.700 -0.156 0.000 3.167 205 N HA -0.025 4.723 4.740 0.013 0.000 0.318 205 N C 1.480 176.938 175.510 -0.087 0.000 1.268 205 N CA 0.489 53.453 53.050 -0.143 0.000 1.197 205 N CB -0.373 38.027 38.487 -0.145 0.000 1.464 205 N HN 0.440 nan 8.380 nan 0.000 0.555 206 V N -1.868 118.002 119.914 -0.073 0.000 2.392 206 V HA -0.218 3.910 4.120 0.013 0.000 0.249 206 V C 2.027 178.098 176.094 -0.038 0.000 1.059 206 V CA 1.163 63.439 62.300 -0.039 0.000 1.051 206 V CB -0.800 31.010 31.823 -0.022 0.000 0.658 206 V HN 0.366 nan 8.190 nan 0.000 0.455 207 L N 0.461 121.649 121.223 -0.059 0.000 2.291 207 L HA -0.024 4.324 4.340 0.013 0.000 0.214 207 L C 2.512 179.358 176.870 -0.039 0.000 1.120 207 L CA 1.444 56.255 54.840 -0.048 0.000 0.799 207 L CB -0.461 41.560 42.059 -0.064 0.000 0.925 207 L HN 0.359 nan 8.230 nan 0.000 0.446 208 S N -0.949 114.722 115.700 -0.048 0.000 2.524 208 S HA 0.210 4.687 4.470 0.013 0.000 0.216 208 S C 1.467 176.054 174.600 -0.021 0.000 0.987 208 S CA 0.732 58.911 58.200 -0.035 0.000 0.909 208 S CB 0.805 63.977 63.200 -0.046 0.000 0.781 208 S HN 0.642 nan 8.310 nan 0.000 0.521 209 G N 0.806 109.594 108.800 -0.020 0.000 2.380 209 G HA2 -0.109 3.859 3.960 0.013 0.000 0.197 209 G HA3 -0.109 3.859 3.960 0.013 0.000 0.197 209 G C 0.403 175.297 174.900 -0.010 0.000 1.001 209 G CA -0.341 44.753 45.100 -0.010 0.000 0.668 209 G HN 0.743 nan 8.290 nan 0.000 0.483 210 G N 0.357 109.145 108.800 -0.020 0.000 2.653 210 G HA2 0.672 4.640 3.960 0.013 0.000 0.265 210 G HA3 0.672 4.640 3.960 0.013 0.000 0.265 210 G C 0.231 175.122 174.900 -0.016 0.000 1.237 210 G CA 1.184 46.272 45.100 -0.019 0.000 0.946 210 G HN 1.269 nan 8.290 nan 0.000 0.522 211 K N -0.471 119.922 120.400 -0.011 0.000 2.132 211 K HA 0.687 5.015 4.320 0.013 0.000 0.241 211 K C 0.588 177.187 176.600 -0.002 0.000 1.000 211 K CA -0.167 56.119 56.287 -0.001 0.000 0.911 211 K CB 0.631 33.133 32.500 0.004 0.000 1.093 211 K HN 0.986 nan 8.250 nan 0.000 0.460 212 M N -0.218 119.391 119.600 0.016 0.000 2.243 212 M HA 0.634 5.122 4.480 0.013 0.000 0.341 212 M C 0.387 176.705 176.300 0.029 0.000 1.130 212 M CA 0.184 55.502 55.300 0.030 0.000 1.162 212 M CB 1.026 33.661 32.600 0.058 0.000 1.497 212 M HN 0.693 nan 8.290 nan 0.000 0.456 213 G N 0.410 109.238 108.800 0.047 0.000 2.660 213 G HA2 0.569 4.537 3.960 0.013 0.000 0.290 213 G HA3 0.569 4.537 3.960 0.013 0.000 0.290 213 G C -1.653 173.287 174.900 0.067 0.000 1.432 213 G CA -0.384 44.741 45.100 0.041 0.000 0.807 213 G HN 1.069 nan 8.290 nan 0.000 0.485 214 Q N -0.886 118.929 119.800 0.025 0.000 2.352 214 Q HA 0.617 4.965 4.340 0.013 0.000 0.260 214 Q C 0.140 176.154 176.000 0.023 0.000 0.976 214 Q CA 0.715 56.505 55.803 -0.021 0.000 0.881 214 Q CB 0.215 28.935 28.738 -0.030 0.000 1.235 214 Q HN 1.768 nan 8.270 nan 0.000 0.419 215 H N -2.821 116.240 119.070 -0.014 0.000 3.017 215 H HA 0.673 5.238 4.556 0.014 0.000 0.346 215 H C 0.561 175.863 175.328 -0.045 0.000 1.286 215 H CA -0.419 55.607 56.048 -0.036 0.000 1.120 215 H CB 1.411 31.181 29.762 0.013 0.000 1.860 215 H HN 0.631 nan 8.280 nan 0.000 0.542 216 G N 0.006 108.804 108.800 -0.003 0.000 3.189 216 G HA2 0.084 4.052 3.960 0.013 0.000 0.225 216 G HA3 0.084 4.052 3.960 0.013 0.000 0.225 216 G C -0.538 174.361 174.900 -0.002 0.000 1.159 216 G CA -0.313 44.757 45.100 -0.051 0.000 0.763 216 G HN 0.405 nan 8.290 nan 0.000 0.549 217 F N 2.312 122.518 119.950 0.427 0.000 2.661 217 F HA 0.229 4.765 4.527 0.015 0.000 0.356 217 F C 1.000 176.920 175.800 0.200 0.000 1.244 217 F CA -0.572 57.567 58.000 0.231 0.000 1.290 217 F CB -0.059 38.974 39.000 0.054 0.000 1.677 217 F HN 0.060 nan 8.300 nan 0.000 0.649 218 Q N 1.127 121.047 119.800 0.201 0.000 2.283 218 Q HA 0.199 4.546 4.340 0.013 0.000 0.301 218 Q C 1.291 177.406 176.000 0.191 0.000 1.063 218 Q CA 1.021 56.933 55.803 0.182 0.000 0.952 218 Q CB 0.492 29.359 28.738 0.214 0.000 1.166 218 Q HN 0.950 nan 8.270 nan 0.000 0.381 219 G N 1.606 110.519 108.800 0.189 0.000 2.313 219 G HA2 -0.253 3.715 3.960 0.013 0.000 0.215 219 G HA3 -0.253 3.715 3.960 0.013 0.000 0.215 219 G C 0.107 175.081 174.900 0.122 0.000 1.023 219 G CA 0.228 45.421 45.100 0.156 0.000 0.626 219 G HN 0.651 nan 8.290 nan 0.000 0.503 220 M N -1.357 118.319 119.600 0.127 0.000 2.819 220 M HA 0.720 5.207 4.480 0.013 0.000 0.300 220 M C 0.840 177.191 176.300 0.085 0.000 1.237 220 M CA -0.126 55.192 55.300 0.031 0.000 0.813 220 M CB 1.997 34.518 32.600 -0.131 0.000 1.755 220 M HN 1.884 nan 8.290 nan 0.000 0.484 221 G N 1.835 110.600 108.800 -0.058 0.000 2.415 221 G HA2 -0.111 3.856 3.960 0.013 0.000 0.283 221 G HA3 -0.111 3.856 3.960 0.013 0.000 0.283 221 G C -1.682 173.272 174.900 0.091 0.000 1.014 221 G CA -0.106 44.951 45.100 -0.073 0.000 1.323 221 G HN 0.751 nan 8.290 nan 0.000 0.502 222 P HA 0.019 nan 4.420 nan 0.000 0.226 222 P C 1.462 178.713 177.300 -0.082 0.000 1.153 222 P CA 1.664 64.655 63.100 -0.181 0.000 0.777 222 P CB 0.032 31.290 31.700 -0.736 0.000 0.794 223 G N -0.100 108.657 108.800 -0.072 0.000 2.132 223 G HA2 -0.176 3.792 3.960 0.013 0.000 0.228 223 G HA3 -0.176 3.792 3.960 0.013 0.000 0.228 223 G C -0.132 174.861 174.900 0.155 0.000 1.000 223 G CA 0.061 45.196 45.100 0.060 0.000 0.693 223 G HN 0.574 nan 8.290 nan 0.000 0.515 224 F N -2.552 117.368 119.950 -0.051 0.000 2.842 224 F HA 0.701 5.236 4.527 0.013 0.000 0.319 224 F C -0.909 174.867 175.800 -0.040 0.000 1.159 224 F CA -2.262 55.701 58.000 -0.061 0.000 0.902 224 F CB 0.679 39.618 39.000 -0.102 0.000 1.311 224 F HN 0.022 nan 8.300 nan 0.000 0.453 225 I N 4.021 124.702 120.570 0.186 0.000 2.291 225 I HA 0.319 4.496 4.170 0.013 0.000 0.290 225 I C -2.162 174.098 176.117 0.238 0.000 1.050 225 I CA -1.737 59.613 61.300 0.084 0.000 1.245 225 I CB 0.942 38.990 38.000 0.080 0.000 1.405 225 I HN 0.335 nan 8.210 nan 0.000 0.478 226 P HA 0.156 nan 4.420 nan 0.000 0.275 226 P C 0.357 177.794 177.300 0.230 0.000 1.228 226 P CA -0.239 63.060 63.100 0.332 0.000 0.786 226 P CB 1.550 33.456 31.700 0.343 0.000 0.927 227 E N 1.538 121.878 120.200 0.233 0.000 2.086 227 E HA -0.240 4.118 4.350 0.013 0.000 0.200 227 E C 1.615 178.287 176.600 0.119 0.000 1.012 227 E CA 1.749 58.237 56.400 0.147 0.000 0.812 227 E CB -0.284 29.495 29.700 0.132 0.000 0.743 227 E HN 0.421 nan 8.360 nan 0.000 0.453 228 N N 0.088 118.872 118.700 0.140 0.000 2.430 228 N HA -0.132 4.615 4.740 0.013 0.000 0.186 228 N C 0.083 175.642 175.510 0.082 0.000 1.032 228 N CA 0.353 53.462 53.050 0.100 0.000 0.893 228 N CB -0.187 38.361 38.487 0.102 0.000 0.957 228 N HN 0.118 nan 8.380 nan 0.000 0.442 229 L N 1.833 123.108 121.223 0.087 0.000 2.315 229 L HA 0.149 4.497 4.340 0.013 0.000 0.283 229 L C -0.347 176.553 176.870 0.050 0.000 1.089 229 L CA -0.306 54.572 54.840 0.063 0.000 0.833 229 L CB 0.563 42.653 42.059 0.050 0.000 1.170 229 L HN -0.162 nan 8.230 nan 0.000 0.442 230 D N 4.574 125.000 120.400 0.043 0.000 2.441 230 D HA 0.130 4.777 4.640 0.013 0.000 0.221 230 D C 1.128 177.447 176.300 0.032 0.000 1.156 230 D CA -0.048 53.971 54.000 0.032 0.000 0.896 230 D CB 0.517 41.331 40.800 0.023 0.000 1.028 230 D HN 0.628 nan 8.370 nan 0.000 0.509 231 L N 2.252 123.491 121.223 0.027 0.000 2.191 231 L HA -0.176 4.172 4.340 0.013 0.000 0.212 231 L C 2.365 179.248 176.870 0.021 0.000 1.103 231 L CA 1.098 55.951 54.840 0.022 0.000 0.769 231 L CB -0.498 41.572 42.059 0.018 0.000 0.908 231 L HN 0.373 nan 8.230 nan 0.000 0.438 232 S N -0.236 115.476 115.700 0.019 0.000 2.469 232 S HA -0.103 4.374 4.470 0.013 0.000 0.238 232 S C 1.795 176.409 174.600 0.022 0.000 0.998 232 S CA 0.755 58.965 58.200 0.017 0.000 0.957 232 S CB -0.423 62.785 63.200 0.012 0.000 0.764 232 S HN 0.444 nan 8.310 nan 0.000 0.514 233 L N 0.398 121.640 121.223 0.030 0.000 2.270 233 L HA 0.272 4.620 4.340 0.013 0.000 0.210 233 L C 0.810 177.709 176.870 0.048 0.000 1.104 233 L CA 0.144 55.009 54.840 0.043 0.000 0.804 233 L CB -0.384 41.711 42.059 0.060 0.000 0.937 233 L HN 0.280 nan 8.230 nan 0.000 0.450 234 L N 1.045 122.292 121.223 0.039 0.000 2.453 234 L HA -0.025 4.323 4.340 0.013 0.000 0.272 234 L C 0.336 177.223 176.870 0.028 0.000 1.182 234 L CA 0.345 55.205 54.840 0.033 0.000 0.858 234 L CB 0.377 42.447 42.059 0.018 0.000 1.120 234 L HN 0.156 nan 8.230 nan 0.000 0.474 235 D N 2.055 122.472 120.400 0.029 0.000 2.479 235 D HA 0.320 4.968 4.640 0.013 0.000 0.218 235 D C 0.511 176.821 176.300 0.017 0.000 1.177 235 D CA 0.224 54.241 54.000 0.027 0.000 0.830 235 D CB 1.542 42.365 40.800 0.039 0.000 1.014 235 D HN 0.772 nan 8.370 nan 0.000 0.503 236 G N -0.294 108.511 108.800 0.008 0.000 2.336 236 G HA2 0.295 4.263 3.960 0.013 0.000 0.300 236 G HA3 0.295 4.263 3.960 0.013 0.000 0.300 236 G C -1.917 172.974 174.900 -0.016 0.000 1.375 236 G CA -0.638 44.461 45.100 -0.002 0.000 0.885 236 G HN -0.043 nan 8.290 nan 0.000 0.599 237 V N 0.666 120.567 119.914 -0.022 0.000 2.655 237 V HA 0.509 4.637 4.120 0.013 0.000 0.301 237 V C -0.337 175.736 176.094 -0.036 0.000 1.082 237 V CA -0.499 61.776 62.300 -0.041 0.000 0.899 237 V CB 1.646 33.441 31.823 -0.047 0.000 1.014 237 V HN 0.726 nan 8.190 nan 0.000 0.429 238 I N 4.182 124.724 120.570 -0.046 0.000 2.354 238 I HA 0.434 4.611 4.170 0.013 0.000 0.292 238 I C 0.111 176.201 176.117 -0.045 0.000 0.989 238 I CA -0.445 60.849 61.300 -0.010 0.000 1.188 238 I CB 1.742 39.751 38.000 0.016 0.000 1.342 238 I HN 0.596 nan 8.210 nan 0.000 0.457 239 Q N 4.839 124.622 119.800 -0.029 0.000 2.259 239 Q HA 0.568 4.916 4.340 0.013 0.000 0.249 239 Q C -0.999 174.918 176.000 -0.138 0.000 0.914 239 Q CA -0.551 55.164 55.803 -0.147 0.000 0.904 239 Q CB 2.450 31.096 28.738 -0.153 0.000 1.213 239 Q HN 0.413 nan 8.270 nan 0.000 0.428 240 V N 1.620 121.317 119.914 -0.361 0.000 2.823 240 V HA 0.446 4.574 4.120 0.013 0.000 0.312 240 V C -1.171 174.636 176.094 -0.477 0.000 1.072 240 V CA -0.994 61.070 62.300 -0.393 0.000 0.937 240 V CB 1.402 32.960 31.823 -0.441 0.000 1.013 240 V HN 0.703 nan 8.190 nan 0.000 0.430 241 W N 1.333 122.424 121.300 -0.347 0.000 2.551 241 W HA 0.595 5.263 4.660 0.012 0.000 0.330 241 W C 1.053 177.439 176.519 -0.223 0.000 1.063 241 W CA -0.476 56.738 57.345 -0.219 0.000 1.222 241 W CB 1.263 30.548 29.460 -0.292 0.000 1.349 241 W HN 0.584 nan 8.180 nan 0.000 0.536 242 E N 0.900 120.996 120.200 -0.174 0.000 2.153 242 E HA -0.221 4.137 4.350 0.013 0.000 0.194 242 E C 1.454 177.615 176.600 -0.732 0.000 0.988 242 E CA 1.398 57.233 56.400 -0.942 0.000 0.811 242 E CB 0.055 28.846 29.700 -1.516 0.000 0.746 242 E HN 0.468 nan 8.360 nan 0.000 0.466 243 E N 0.457 120.448 120.200 -0.348 0.000 2.267 243 E HA -0.158 4.200 4.350 0.013 0.000 0.197 243 E C 0.991 177.467 176.600 -0.207 0.000 0.998 243 E CA 1.160 57.419 56.400 -0.235 0.000 0.830 243 E CB 0.029 29.628 29.700 -0.168 0.000 0.751 243 E HN 0.276 nan 8.360 nan 0.000 0.491 244 D N -0.815 119.412 120.400 -0.289 0.000 2.414 244 D HA 0.128 4.776 4.640 0.013 0.000 0.237 244 D C 1.856 177.988 176.300 -0.280 0.000 0.975 244 D CA 1.116 54.879 54.000 -0.394 0.000 0.917 244 D CB -0.436 39.763 40.800 -1.002 0.000 1.061 244 D HN 0.146 nan 8.370 nan 0.000 0.480 245 A N 1.109 123.784 122.820 -0.242 0.000 1.908 245 A HA -0.171 4.156 4.320 0.013 0.000 0.218 245 A C 1.980 179.742 177.584 0.296 0.000 1.181 245 A CA 1.142 53.246 52.037 0.111 0.000 0.627 245 A CB -0.901 18.325 19.000 0.377 0.000 0.818 245 A HN 0.086 nan 8.150 nan 0.000 0.445 246 F N -0.046 119.859 119.950 -0.074 0.000 2.102 246 F HA -0.023 4.512 4.527 0.013 0.000 0.298 246 F C -0.162 175.584 175.800 -0.090 0.000 1.105 246 F CA 1.041 58.960 58.000 -0.135 0.000 1.239 246 F CB -2.280 36.605 39.000 -0.190 0.000 0.991 246 F HN 0.172 nan 8.300 nan 0.000 0.474 247 P HA -0.167 nan 4.420 nan 0.000 0.215 247 P C 2.118 179.482 177.300 0.107 0.000 1.153 247 P CA 1.070 64.226 63.100 0.093 0.000 0.853 247 P CB -0.066 31.677 31.700 0.070 0.000 0.788 248 L N -0.293 121.018 121.223 0.146 0.000 2.046 248 L HA -0.077 4.271 4.340 0.013 0.000 0.208 248 L C 2.178 179.130 176.870 0.137 0.000 1.077 248 L CA 1.949 56.889 54.840 0.167 0.000 0.747 248 L CB -1.588 40.627 42.059 0.261 0.000 0.896 248 L HN -0.126 nan 8.230 nan 0.000 0.432 249 A N -0.581 122.311 122.820 0.120 0.000 1.940 249 A HA -0.254 4.074 4.320 0.013 0.000 0.219 249 A C 2.444 180.106 177.584 0.129 0.000 1.176 249 A CA 1.888 53.978 52.037 0.088 0.000 0.631 249 A CB -0.532 18.441 19.000 -0.046 0.000 0.814 249 A HN 0.452 nan 8.150 nan 0.000 0.446 250 R N -0.693 119.858 120.500 0.085 0.000 2.075 250 R HA -0.002 4.346 4.340 0.013 0.000 0.232 250 R C 2.463 178.844 176.300 0.133 0.000 1.126 250 R CA 1.512 57.695 56.100 0.139 0.000 0.963 250 R CB -0.255 30.090 30.300 0.075 0.000 0.858 250 R HN 0.519 nan 8.270 nan 0.000 0.435 251 R N -0.003 120.560 120.500 0.105 0.000 2.081 251 R HA -0.099 4.249 4.340 0.013 0.000 0.235 251 R C 2.251 178.603 176.300 0.087 0.000 1.131 251 R CA 1.346 57.498 56.100 0.086 0.000 0.960 251 R CB -0.439 29.909 30.300 0.080 0.000 0.856 251 R HN 0.214 nan 8.270 nan 0.000 0.436 252 L N 0.106 121.391 121.223 0.103 0.000 2.042 252 L HA -0.212 4.136 4.340 0.013 0.000 0.210 252 L C 2.688 179.619 176.870 0.102 0.000 1.076 252 L CA 1.468 56.364 54.840 0.095 0.000 0.749 252 L CB -0.565 41.557 42.059 0.105 0.000 0.893 252 L HN 0.247 nan 8.230 nan 0.000 0.432 253 A N 0.092 123.000 122.820 0.146 0.000 1.873 253 A HA -0.179 4.149 4.320 0.013 0.000 0.215 253 A C 2.369 179.989 177.584 0.061 0.000 1.186 253 A CA 1.480 53.599 52.037 0.136 0.000 0.616 253 A CB -0.417 18.717 19.000 0.224 0.000 0.823 253 A HN 0.335 nan 8.150 nan 0.000 0.442 254 R N -0.604 119.934 120.500 0.063 0.000 2.153 254 R HA -0.001 4.347 4.340 0.013 0.000 0.218 254 R C 1.511 177.826 176.300 0.025 0.000 1.072 254 R CA 1.394 57.513 56.100 0.032 0.000 0.990 254 R CB -0.069 30.255 30.300 0.039 0.000 0.889 254 R HN 0.642 nan 8.270 nan 0.000 0.452 255 E N -0.476 119.744 120.200 0.034 0.000 2.447 255 E HA 0.023 4.380 4.350 0.013 0.000 0.204 255 E C 0.784 177.394 176.600 0.016 0.000 0.977 255 E CA 0.201 56.615 56.400 0.022 0.000 0.950 255 E CB 0.763 30.478 29.700 0.024 0.000 0.975 255 E HN 0.252 nan 8.360 nan 0.000 0.496 256 E N -0.480 119.735 120.200 0.025 0.000 2.606 256 E HA 0.127 4.485 4.350 0.013 0.000 0.224 256 E C 0.823 177.439 176.600 0.026 0.000 0.930 256 E CA 0.401 56.811 56.400 0.017 0.000 1.125 256 E CB 1.622 31.331 29.700 0.016 0.000 1.123 256 E HN 0.247 nan 8.360 nan 0.000 0.522 257 G N 2.301 111.120 108.800 0.032 0.000 2.153 257 G HA2 -0.283 3.685 3.960 0.013 0.000 0.252 257 G HA3 -0.283 3.685 3.960 0.013 0.000 0.252 257 G C 0.220 175.158 174.900 0.063 0.000 0.994 257 G CA 0.260 45.380 45.100 0.033 0.000 0.698 257 G HN 0.213 nan 8.290 nan 0.000 0.521 258 L N 0.500 121.772 121.223 0.080 0.000 2.314 258 L HA 0.443 4.790 4.340 0.013 0.000 0.275 258 L C 0.272 177.231 176.870 0.149 0.000 1.068 258 L CA -1.028 53.874 54.840 0.104 0.000 0.894 258 L CB 0.463 42.571 42.059 0.081 0.000 1.275 258 L HN 0.159 nan 8.230 nan 0.000 0.432 259 F N 5.247 125.156 119.950 -0.069 0.000 2.566 259 F HA 0.396 4.931 4.527 0.013 0.000 0.349 259 F C -0.222 175.516 175.800 -0.103 0.000 1.245 259 F CA -0.593 57.302 58.000 -0.174 0.000 1.169 259 F CB -0.084 38.675 39.000 -0.402 0.000 1.470 259 F HN 0.194 nan 8.300 nan 0.000 0.634 260 L N 3.405 124.549 121.223 -0.131 0.000 2.397 260 L HA 0.712 5.059 4.340 0.013 0.000 0.266 260 L C 1.058 177.844 176.870 -0.141 0.000 1.040 260 L CA -1.227 53.539 54.840 -0.124 0.000 0.800 260 L CB 0.513 42.582 42.059 0.016 0.000 1.324 260 L HN 0.486 nan 8.230 nan 0.000 0.469 261 G N -0.668 108.091 108.800 -0.069 0.000 2.588 261 G HA2 0.327 4.295 3.960 0.013 0.000 0.281 261 G HA3 0.327 4.295 3.960 0.013 0.000 0.281 261 G C 0.666 175.367 174.900 -0.333 0.000 1.236 261 G CA -0.641 44.353 45.100 -0.176 0.000 0.969 261 G HN 0.646 nan 8.290 nan 0.000 0.504 262 M N 0.531 119.693 119.600 -0.731 0.000 2.065 262 M HA -0.151 4.337 4.480 0.013 0.000 0.259 262 M C 2.912 179.225 176.300 0.021 0.000 1.069 262 M CA 2.230 57.257 55.300 -0.454 0.000 1.110 262 M CB -0.613 31.632 32.600 -0.592 0.000 1.328 262 M HN 0.628 nan 8.290 nan 0.000 0.405 263 S N -0.204 115.502 115.700 0.011 0.000 2.399 263 S HA -0.098 4.380 4.470 0.013 0.000 0.231 263 S C 1.899 176.514 174.600 0.025 0.000 1.022 263 S CA 1.593 59.853 58.200 0.100 0.000 0.983 263 S CB -0.640 62.564 63.200 0.006 0.000 0.803 263 S HN 0.376 nan 8.310 nan 0.000 0.480 264 S N 1.738 117.446 115.700 0.015 0.000 2.399 264 S HA 0.062 4.540 4.470 0.013 0.000 0.231 264 S C 2.099 176.743 174.600 0.072 0.000 1.022 264 S CA 1.018 59.239 58.200 0.035 0.000 0.983 264 S CB -1.076 62.150 63.200 0.043 0.000 0.803 264 S HN 0.781 nan 8.310 nan 0.000 0.480 265 G N 1.271 110.138 108.800 0.110 0.000 2.418 265 G HA2 -0.054 3.913 3.960 0.013 0.000 0.217 265 G HA3 -0.054 3.913 3.960 0.013 0.000 0.217 265 G C 1.414 176.454 174.900 0.234 0.000 1.158 265 G CA 0.891 46.103 45.100 0.185 0.000 0.771 265 G HN 0.558 nan 8.290 nan 0.000 0.545 266 G N 0.702 109.628 108.800 0.211 0.000 2.403 266 G HA2 -0.071 3.897 3.960 0.013 0.000 0.216 266 G HA3 -0.071 3.897 3.960 0.013 0.000 0.216 266 G C 1.757 176.637 174.900 -0.033 0.000 1.154 266 G CA 0.603 45.686 45.100 -0.027 0.000 0.784 266 G HN 0.433 nan 8.290 nan 0.000 0.538 267 I N 0.444 120.972 120.570 -0.069 0.000 2.202 267 I HA -0.142 4.035 4.170 0.013 0.000 0.242 267 I C 2.760 178.887 176.117 0.017 0.000 1.091 267 I CA 0.551 61.802 61.300 -0.082 0.000 1.368 267 I CB -0.247 37.680 38.000 -0.122 0.000 1.058 267 I HN 0.009 nan 8.210 nan 0.000 0.410 268 V N -0.113 119.843 119.914 0.070 0.000 2.343 268 V HA -0.299 3.829 4.120 0.013 0.000 0.247 268 V C 2.119 178.273 176.094 0.100 0.000 1.051 268 V CA 1.948 64.298 62.300 0.083 0.000 1.036 268 V CB -0.769 31.113 31.823 0.098 0.000 0.654 268 V HN 0.599 nan 8.190 nan 0.000 0.451 269 W N 1.077 122.372 121.300 -0.007 0.000 2.333 269 W HA -0.249 4.420 4.660 0.015 0.000 0.316 269 W C 2.534 179.040 176.519 -0.021 0.000 1.215 269 W CA 2.462 59.806 57.345 -0.000 0.000 1.278 269 W CB -0.481 28.988 29.460 0.015 0.000 1.154 269 W HN 0.187 nan 8.180 nan 0.000 0.486 270 A N 0.479 123.403 122.820 0.173 0.000 1.940 270 A HA -0.112 4.215 4.320 0.013 0.000 0.219 270 A C 2.059 179.564 177.584 -0.132 0.000 1.176 270 A CA 2.626 54.657 52.037 -0.009 0.000 0.631 270 A CB -1.549 17.474 19.000 0.038 0.000 0.814 270 A HN 0.450 nan 8.150 nan 0.000 0.446 271 A N -0.205 122.567 122.820 -0.079 0.000 1.933 271 A HA -0.050 4.277 4.320 0.013 0.000 0.218 271 A C 2.128 179.649 177.584 -0.106 0.000 1.175 271 A CA 1.505 53.503 52.037 -0.064 0.000 0.628 271 A CB -0.571 18.424 19.000 -0.008 0.000 0.814 271 A HN 0.499 nan 8.150 nan 0.000 0.444 272 L N -0.691 120.426 121.223 -0.176 0.000 2.141 272 L HA -0.194 4.153 4.340 0.013 0.000 0.209 272 L C 2.732 179.446 176.870 -0.259 0.000 1.094 272 L CA 0.920 55.636 54.840 -0.207 0.000 0.763 272 L CB -0.594 41.315 42.059 -0.250 0.000 0.908 272 L HN 0.373 nan 8.230 nan 0.000 0.437 273 Q N -0.220 119.351 119.800 -0.383 0.000 2.119 273 Q HA -0.115 4.233 4.340 0.013 0.000 0.201 273 Q C 2.441 178.334 176.000 -0.179 0.000 0.972 273 Q CA 1.221 56.819 55.803 -0.342 0.000 0.847 273 Q CB -0.619 27.856 28.738 -0.439 0.000 0.903 273 Q HN 0.384 nan 8.270 nan 0.000 0.433 274 V N 1.291 121.123 119.914 -0.137 0.000 2.323 274 V HA -0.160 3.967 4.120 0.013 0.000 0.244 274 V C 2.386 178.453 176.094 -0.045 0.000 1.041 274 V CA 1.506 63.765 62.300 -0.068 0.000 1.025 274 V CB -1.084 30.716 31.823 -0.039 0.000 0.656 274 V HN 0.311 nan 8.190 nan 0.000 0.451 275 A N 0.032 122.822 122.820 -0.050 0.000 1.986 275 A HA -0.297 4.031 4.320 0.013 0.000 0.220 275 A C 2.380 179.943 177.584 -0.034 0.000 1.171 275 A CA 2.351 54.373 52.037 -0.025 0.000 0.640 275 A CB -0.544 18.437 19.000 -0.031 0.000 0.811 275 A HN 0.514 nan 8.150 nan 0.000 0.451 276 R N -0.439 120.023 120.500 -0.063 0.000 2.100 276 R HA -0.047 4.300 4.340 0.013 0.000 0.220 276 R C 1.980 178.256 176.300 -0.040 0.000 1.091 276 R CA 1.265 57.331 56.100 -0.056 0.000 0.986 276 R CB -0.194 30.058 30.300 -0.081 0.000 0.888 276 R HN 0.658 nan 8.270 nan 0.000 0.444 277 E N 0.425 120.599 120.200 -0.043 0.000 2.077 277 E HA -0.185 4.173 4.350 0.013 0.000 0.193 277 E C 1.972 178.564 176.600 -0.013 0.000 0.989 277 E CA 1.256 57.640 56.400 -0.028 0.000 0.800 277 E CB -0.017 29.666 29.700 -0.028 0.000 0.746 277 E HN 0.354 nan 8.360 nan 0.000 0.452 278 L N -0.004 121.215 121.223 -0.006 0.000 2.156 278 L HA 0.026 4.373 4.340 0.013 0.000 0.208 278 L C 1.227 178.099 176.870 0.004 0.000 1.095 278 L CA 0.589 55.433 54.840 0.007 0.000 0.770 278 L CB -0.713 41.361 42.059 0.024 0.000 0.914 278 L HN 0.219 nan 8.230 nan 0.000 0.439 279 G N -0.226 108.574 108.800 -0.000 0.000 2.781 279 G HA2 -0.159 3.809 3.960 0.013 0.000 0.683 279 G HA3 -0.159 3.809 3.960 0.013 0.000 0.683 279 G C -2.679 172.227 174.900 0.010 0.000 1.390 279 G CA -0.803 44.297 45.100 -0.000 0.000 0.850 279 G HN 0.041 nan 8.290 nan 0.000 0.557 280 P HA 0.301 nan 4.420 nan 0.000 0.267 280 P C 1.306 178.620 177.300 0.024 0.000 1.201 280 P CA 2.038 65.148 63.100 0.017 0.000 0.775 280 P CB 0.659 32.365 31.700 0.010 0.000 0.854 281 G N 1.128 109.950 108.800 0.037 0.000 2.420 281 G HA2 -0.191 3.776 3.960 0.013 0.000 0.221 281 G HA3 -0.191 3.776 3.960 0.013 0.000 0.221 281 G C 0.144 175.078 174.900 0.055 0.000 1.117 281 G CA -0.102 45.022 45.100 0.041 0.000 0.657 281 G HN 0.583 nan 8.290 nan 0.000 0.512 282 K N 1.228 121.660 120.400 0.053 0.000 2.219 282 K HA 0.559 4.887 4.320 0.013 0.000 0.258 282 K C 0.477 177.141 176.600 0.107 0.000 1.008 282 K CA -0.072 56.257 56.287 0.069 0.000 0.928 282 K CB 0.644 33.179 32.500 0.057 0.000 0.983 282 K HN 0.503 nan 8.250 nan 0.000 0.484 283 R N 0.465 121.039 120.500 0.123 0.000 2.437 283 R HA 0.406 4.753 4.340 0.013 0.000 0.310 283 R C -0.805 175.598 176.300 0.171 0.000 0.955 283 R CA -0.664 55.538 56.100 0.171 0.000 0.851 283 R CB 1.540 31.909 30.300 0.115 0.000 1.161 283 R HN 0.194 nan 8.270 nan 0.000 0.446 284 V N 2.172 122.214 119.914 0.214 0.000 2.459 284 V HA 0.743 4.871 4.120 0.013 0.000 0.295 284 V C -0.253 175.995 176.094 0.258 0.000 1.029 284 V CA -0.773 61.639 62.300 0.188 0.000 0.874 284 V CB 1.698 33.595 31.823 0.124 0.000 0.985 284 V HN 0.906 nan 8.190 nan 0.000 0.438 285 A N 3.871 126.847 122.820 0.260 0.000 2.365 285 A HA 0.942 5.269 4.320 0.013 0.000 0.318 285 A C -0.332 177.457 177.584 0.342 0.000 1.091 285 A CA -0.388 51.840 52.037 0.317 0.000 0.763 285 A CB 1.496 20.664 19.000 0.280 0.000 1.248 285 A HN 1.413 nan 8.150 nan 0.000 0.442 286 C N 0.135 119.618 119.300 0.304 0.000 3.323 286 C HA 0.884 5.352 4.460 0.013 0.000 0.324 286 C C -0.918 174.251 174.990 0.297 0.000 1.428 286 C CA -0.890 58.269 59.018 0.234 0.000 1.368 286 C CB 0.246 28.052 27.740 0.111 0.000 1.731 286 C HN 0.778 nan 8.230 nan 0.000 0.455 287 I N 1.585 122.349 120.570 0.323 0.000 2.545 287 I HA 0.443 4.620 4.170 0.013 0.000 0.292 287 I C -0.021 176.263 176.117 0.279 0.000 1.040 287 I CA -0.107 61.382 61.300 0.315 0.000 1.068 287 I CB 2.067 40.255 38.000 0.313 0.000 1.251 287 I HN 0.802 nan 8.210 nan 0.000 0.424 288 S N 6.697 122.522 115.700 0.208 0.000 2.409 288 S HA 0.339 4.817 4.470 0.013 0.000 0.308 288 S C -1.761 172.950 174.600 0.185 0.000 1.080 288 S CA -1.533 56.765 58.200 0.164 0.000 1.081 288 S CB 0.752 64.032 63.200 0.133 0.000 1.009 288 S HN 0.334 nan 8.310 nan 0.000 0.502 289 P HA -0.033 nan 4.420 nan 0.000 0.216 289 P C -0.257 177.152 177.300 0.183 0.000 1.150 289 P CA 1.308 64.534 63.100 0.210 0.000 0.837 289 P CB 0.081 31.897 31.700 0.193 0.000 0.786 290 D N -3.960 116.544 120.400 0.173 0.000 2.692 290 D HA 0.361 5.009 4.640 0.013 0.000 0.290 290 D C -0.132 176.272 176.300 0.172 0.000 1.281 290 D CA -0.902 53.214 54.000 0.193 0.000 0.804 290 D CB 0.087 41.028 40.800 0.235 0.000 1.331 290 D HN -0.043 nan 8.370 nan 0.000 0.432 291 G N -1.703 107.213 108.800 0.193 0.000 2.563 291 G HA2 0.458 4.426 3.960 0.013 0.000 0.283 291 G HA3 0.458 4.426 3.960 0.013 0.000 0.283 291 G C 0.849 175.672 174.900 -0.128 0.000 1.309 291 G CA -0.401 44.734 45.100 0.058 0.000 1.022 291 G HN 0.594 nan 8.290 nan 0.000 0.501 292 G N -1.359 106.897 108.800 -0.907 0.000 2.511 292 G HA2 -0.052 3.915 3.960 0.013 0.000 0.217 292 G HA3 -0.052 3.915 3.960 0.013 0.000 0.217 292 G C 1.300 175.754 174.900 -0.743 0.000 1.133 292 G CA 0.376 44.671 45.100 -1.341 0.000 0.792 292 G HN 0.643 nan 8.290 nan 0.000 0.539 293 W N 1.507 122.658 121.300 -0.248 0.000 2.269 293 W HA -0.204 4.464 4.660 0.013 0.000 0.336 293 W C 2.425 178.906 176.519 -0.062 0.000 1.333 293 W CA 1.634 59.015 57.345 0.060 0.000 1.299 293 W CB -0.277 29.219 29.460 0.060 0.000 1.126 293 W HN 0.126 nan 8.180 nan 0.000 0.474 294 K N -0.916 119.449 120.400 -0.059 0.000 2.555 294 K HA -0.074 4.254 4.320 0.013 0.000 0.193 294 K C 0.167 176.441 176.600 -0.543 0.000 1.032 294 K CA 0.685 56.749 56.287 -0.371 0.000 1.004 294 K CB -0.370 31.771 32.500 -0.598 0.000 0.804 294 K HN 0.349 nan 8.250 nan 0.000 0.496 295 Y N -0.397 119.955 120.300 0.088 0.000 2.696 295 Y HA 0.204 4.762 4.550 0.013 0.000 0.260 295 Y C 1.187 177.201 175.900 0.191 0.000 1.165 295 Y CA -0.408 57.750 58.100 0.096 0.000 1.189 295 Y CB 0.129 38.617 38.460 0.047 0.000 1.180 295 Y HN -0.098 nan 8.280 nan 0.000 0.538 296 L N -0.770 120.609 121.223 0.260 0.000 2.275 296 L HA -0.109 4.239 4.340 0.013 0.000 0.215 296 L C 1.294 178.273 176.870 0.182 0.000 1.119 296 L CA 1.153 56.144 54.840 0.251 0.000 0.790 296 L CB 0.020 42.188 42.059 0.181 0.000 0.919 296 L HN 0.111 nan 8.230 nan 0.000 0.443 297 S N -1.083 114.700 115.700 0.138 0.000 2.561 297 S HA 0.098 4.575 4.470 0.013 0.000 0.245 297 S C 0.475 175.126 174.600 0.086 0.000 1.001 297 S CA -0.215 58.042 58.200 0.096 0.000 1.002 297 S CB -0.049 63.193 63.200 0.069 0.000 0.805 297 S HN 0.472 nan 8.310 nan 0.000 0.458 298 T N -0.930 113.683 114.554 0.099 0.000 2.942 298 T HA 0.445 4.802 4.350 0.013 0.000 0.289 298 T C -2.475 172.223 174.700 -0.003 0.000 1.044 298 T CA -2.130 60.000 62.100 0.050 0.000 1.023 298 T CB 1.713 70.610 68.868 0.048 0.000 1.123 298 T HN -0.192 nan 8.240 nan 0.000 0.512 299 P HA -0.019 nan 4.420 nan 0.000 0.236 299 P C 1.219 178.447 177.300 -0.120 0.000 1.172 299 P CA 0.143 63.232 63.100 -0.017 0.000 0.759 299 P CB 0.034 31.759 31.700 0.042 0.000 0.843 300 L N -1.318 119.702 121.223 -0.338 0.000 2.127 300 L HA 0.029 4.377 4.340 0.013 0.000 0.203 300 L C 1.626 178.127 176.870 -0.616 0.000 1.080 300 L CA 1.771 56.172 54.840 -0.731 0.000 0.768 300 L CB -0.802 40.554 42.059 -1.172 0.000 0.924 300 L HN -0.149 nan 8.230 nan 0.000 0.444 301 Y N -0.949 119.311 120.300 -0.065 0.000 2.563 301 Y HA 0.596 5.154 4.550 0.013 0.000 0.250 301 Y C 0.873 176.786 175.900 0.022 0.000 1.126 301 Y CA -0.272 57.837 58.100 0.015 0.000 1.231 301 Y CB 0.103 38.626 38.460 0.105 0.000 1.288 301 Y HN 0.157 nan 8.280 nan 0.000 0.537 302 A N 0.000 122.892 122.820 0.120 0.000 2.254 302 A HA 0.000 4.328 4.320 0.013 0.000 0.244 302 A CA 0.000 52.090 52.037 0.088 0.000 0.836 302 A CB 0.000 19.042 19.000 0.070 0.000 0.831 302 A HN 0.000 nan 8.150 nan 0.000 0.486