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 2hqb_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXVGLLVEDT XXXXGWNRKA YEGLLNIHSN LDVDVVLEEG VNSEQKAHRR DATA SEQUENCE IKELVDGGVN LIFGHGHAFA EYFSTIHNQY PDVHFVSFNG EVKGENITSL DATA SEQUENCE HFEGYAXGYF GGXVAASXSE THKVGVIAAF PWQPEVEGFV DGAKYXNESE DATA SEQUENCE AFVRYVGEWT DADKALELFQ ELQKEQVDVF YPAGDGYHVP VVEAIKDQGD DATA SEQUENCE FAIGYVGDQA DLGGSTILTS TVQHVDDLYV LVAKRFQEGK LESGNLYYDF DATA SEQUENCE QDGVVSLGEF SSVVPDEVRE QITDAISTYI QTGQFPH 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 0 G C 0.000 174.965 174.900 0.108 0.000 0.946 0 G CA 0.000 45.182 45.100 0.136 0.000 0.502 3 G N 2.083 110.914 108.800 0.051 0.000 2.432 3 G HA2 0.815 4.776 3.960 0.002 0.000 0.331 3 G HA3 0.815 4.776 3.960 0.002 0.000 0.331 3 G C -1.740 173.243 174.900 0.138 0.000 1.170 3 G CA -0.834 44.295 45.100 0.049 0.000 0.943 3 G HN 0.931 nan 8.290 nan 0.000 0.483 4 L N 1.037 122.326 121.223 0.110 0.000 2.409 4 L HA 0.643 4.984 4.340 0.002 0.000 0.272 4 L C -1.027 175.880 176.870 0.062 0.000 0.980 4 L CA -0.719 54.204 54.840 0.137 0.000 0.826 4 L CB 1.751 43.865 42.059 0.092 0.000 1.268 4 L HN 0.412 nan 8.230 nan 0.000 0.407 5 L N 5.545 126.768 121.223 0.001 0.000 2.309 5 L HA 0.762 5.103 4.340 0.002 0.000 0.282 5 L C -0.689 175.995 176.870 -0.310 0.000 1.036 5 L CA -0.923 53.852 54.840 -0.108 0.000 0.806 5 L CB 1.898 43.887 42.059 -0.117 0.000 1.220 5 L HN 0.493 nan 8.230 nan 0.000 0.429 6 V N 2.971 122.845 119.914 -0.066 0.000 2.925 6 V HA 0.447 4.568 4.120 0.002 0.000 0.311 6 V C -0.873 175.382 176.094 0.269 0.000 1.104 6 V CA -0.356 61.971 62.300 0.045 0.000 0.954 6 V CB 2.645 34.515 31.823 0.078 0.000 1.022 6 V HN 0.931 nan 8.190 nan 0.000 0.427 7 E N 3.106 123.525 120.200 0.366 0.000 2.281 7 E HA 0.463 4.814 4.350 0.002 0.000 0.262 7 E C -1.264 175.437 176.600 0.168 0.000 0.933 7 E CA -0.976 55.611 56.400 0.312 0.000 0.809 7 E CB 1.665 31.571 29.700 0.343 0.000 1.242 7 E HN 0.554 nan 8.360 nan 0.000 0.418 8 D N 2.307 122.780 120.400 0.120 0.000 2.434 8 D HA -0.028 4.613 4.640 0.002 0.000 0.252 8 D C 0.612 176.947 176.300 0.059 0.000 1.185 8 D CA 0.566 54.610 54.000 0.073 0.000 0.886 8 D CB 0.992 41.828 40.800 0.061 0.000 1.148 8 D HN 0.590 nan 8.370 nan 0.000 0.483 15 W N 3.054 124.254 121.300 -0.167 0.000 2.715 15 W HA 0.059 4.721 4.660 0.002 0.000 0.351 15 W C 0.649 177.047 176.519 -0.202 0.000 1.406 15 W CA -0.306 56.944 57.345 -0.157 0.000 1.354 15 W CB 0.392 29.758 29.460 -0.157 0.000 1.453 15 W HN 0.319 nan 8.180 nan 0.000 0.572 16 N N 2.888 121.447 118.700 -0.236 0.000 2.635 16 N HA -0.165 4.576 4.740 0.002 0.000 0.191 16 N C 1.784 176.745 175.510 -0.915 0.000 1.155 16 N CA 0.886 53.651 53.050 -0.474 0.000 0.927 16 N CB -0.035 38.133 38.487 -0.532 0.000 0.976 16 N HN 0.564 nan 8.380 nan 0.000 0.448 17 R N 0.446 120.586 120.500 -0.600 0.000 2.119 17 R HA 0.125 4.466 4.340 0.002 0.000 0.222 17 R C 1.513 177.597 176.300 -0.360 0.000 1.088 17 R CA 0.768 56.591 56.100 -0.462 0.000 0.984 17 R CB -0.095 30.068 30.300 -0.228 0.000 0.884 17 R HN -0.135 nan 8.270 nan 0.000 0.447 18 K N 0.776 120.994 120.400 -0.304 0.000 2.362 18 K HA 0.038 4.359 4.320 0.002 0.000 0.200 18 K C 1.841 178.098 176.600 -0.572 0.000 1.046 18 K CA 1.237 57.344 56.287 -0.300 0.000 0.952 18 K CB 0.041 32.424 32.500 -0.195 0.000 0.753 18 K HN 0.398 nan 8.250 nan 0.000 0.466 19 A N -0.063 122.242 122.820 -0.859 0.000 1.943 19 A HA -0.019 4.302 4.320 0.002 0.000 0.213 19 A C 1.936 179.027 177.584 -0.822 0.000 1.181 19 A CA 0.433 51.716 52.037 -1.257 0.000 0.653 19 A CB -0.473 17.612 19.000 -1.525 0.000 0.833 19 A HN 0.252 nan 8.150 nan 0.000 0.451 20 Y N 1.063 121.059 120.300 -0.507 0.000 2.145 20 Y HA -0.265 4.286 4.550 0.002 0.000 0.286 20 Y C 2.727 178.436 175.900 -0.318 0.000 1.145 20 Y CA 1.237 59.126 58.100 -0.352 0.000 1.148 20 Y CB -0.163 38.147 38.460 -0.251 0.000 0.981 20 Y HN 0.573 nan 8.280 nan 0.000 0.507 21 E N 0.068 120.180 120.200 -0.146 0.000 2.204 21 E HA -0.122 4.229 4.350 0.002 0.000 0.194 21 E C 2.328 178.805 176.600 -0.206 0.000 0.989 21 E CA 1.041 57.359 56.400 -0.137 0.000 0.824 21 E CB -0.615 29.022 29.700 -0.105 0.000 0.756 21 E HN 0.445 nan 8.360 nan 0.000 0.477 22 G N 1.969 110.526 108.800 -0.404 0.000 2.414 22 G HA2 -0.241 3.720 3.960 0.002 0.000 0.215 22 G HA3 -0.241 3.720 3.960 0.002 0.000 0.215 22 G C 1.540 176.229 174.900 -0.352 0.000 1.188 22 G CA 0.799 45.609 45.100 -0.484 0.000 0.783 22 G HN 0.234 nan 8.290 nan 0.000 0.537 23 L N 0.466 121.443 121.223 -0.409 0.000 2.046 23 L HA 0.094 4.435 4.340 0.002 0.000 0.208 23 L C 2.744 179.576 176.870 -0.063 0.000 1.077 23 L CA 1.238 55.970 54.840 -0.179 0.000 0.747 23 L CB -0.346 41.626 42.059 -0.146 0.000 0.896 23 L HN 0.194 nan 8.230 nan 0.000 0.432 24 L N -0.498 120.680 121.223 -0.074 0.000 2.079 24 L HA -0.234 4.107 4.340 0.002 0.000 0.210 24 L C 2.131 179.022 176.870 0.035 0.000 1.081 24 L CA 1.222 56.058 54.840 -0.006 0.000 0.752 24 L CB -0.644 41.398 42.059 -0.028 0.000 0.896 24 L HN 0.419 nan 8.230 nan 0.000 0.433 25 N N -0.139 118.557 118.700 -0.008 0.000 2.354 25 N HA -0.056 4.685 4.740 0.002 0.000 0.179 25 N C 1.882 177.408 175.510 0.026 0.000 1.021 25 N CA 0.910 53.963 53.050 0.005 0.000 0.887 25 N CB 0.016 38.498 38.487 -0.008 0.000 0.974 25 N HN 0.324 nan 8.380 nan 0.000 0.437 26 I N 0.811 121.406 120.570 0.041 0.000 2.099 26 I HA -0.329 3.842 4.170 0.002 0.000 0.239 26 I C 2.403 178.573 176.117 0.088 0.000 1.066 26 I CA 1.494 62.841 61.300 0.079 0.000 1.324 26 I CB -0.291 37.773 38.000 0.107 0.000 1.037 26 I HN 0.201 nan 8.210 nan 0.000 0.401 27 H N -0.331 118.748 119.070 0.015 0.000 2.489 27 H HA -0.148 4.409 4.556 0.002 0.000 0.293 27 H C 2.228 177.560 175.328 0.007 0.000 1.066 27 H CA 1.801 57.856 56.048 0.012 0.000 1.305 27 H CB 0.130 29.891 29.762 -0.002 0.000 1.386 27 H HN 0.256 nan 8.280 nan 0.000 0.551 28 S N -0.676 114.964 115.700 -0.100 0.000 2.355 28 S HA -0.044 4.427 4.470 0.002 0.000 0.216 28 S C 1.852 176.387 174.600 -0.108 0.000 1.037 28 S CA 0.604 58.714 58.200 -0.150 0.000 0.955 28 S CB -0.075 63.108 63.200 -0.029 0.000 0.877 28 S HN 0.549 nan 8.310 nan 0.000 0.488 29 N N 1.128 119.801 118.700 -0.045 0.000 2.457 29 N HA 0.193 4.934 4.740 0.002 0.000 0.180 29 N C 0.493 175.991 175.510 -0.019 0.000 1.050 29 N CA 0.452 53.487 53.050 -0.025 0.000 0.906 29 N CB -0.110 38.377 38.487 -0.000 0.000 0.968 29 N HN 0.453 nan 8.380 nan 0.000 0.445 30 L N -0.526 120.686 121.223 -0.019 0.000 2.341 30 L HA 0.342 4.683 4.340 0.002 0.000 0.267 30 L C 0.172 177.014 176.870 -0.046 0.000 1.022 30 L CA -0.675 54.163 54.840 -0.004 0.000 0.844 30 L CB 0.947 43.031 42.059 0.041 0.000 1.436 30 L HN -0.242 nan 8.230 nan 0.000 0.483 31 D N 0.528 120.912 120.400 -0.027 0.000 2.772 31 D HA 0.217 4.858 4.640 0.002 0.000 0.272 31 D C -0.434 175.863 176.300 -0.005 0.000 1.314 31 D CA -0.026 53.942 54.000 -0.055 0.000 0.835 31 D CB 0.353 41.132 40.800 -0.035 0.000 1.080 31 D HN 0.258 nan 8.370 nan 0.000 0.482 32 V N -2.108 117.830 119.914 0.039 0.000 3.234 32 V HA 0.604 4.725 4.120 0.002 0.000 0.317 32 V C 0.071 176.288 176.094 0.206 0.000 1.081 32 V CA -0.733 61.629 62.300 0.103 0.000 1.037 32 V CB 1.777 33.667 31.823 0.111 0.000 1.148 32 V HN -0.215 nan 8.190 nan 0.000 0.453 33 D N 0.803 121.297 120.400 0.157 0.000 2.198 33 D HA 0.636 5.277 4.640 0.002 0.000 0.245 33 D C -0.601 175.750 176.300 0.085 0.000 1.079 33 D CA 0.114 54.197 54.000 0.138 0.000 0.854 33 D CB 1.729 42.571 40.800 0.070 0.000 1.148 33 D HN 0.575 nan 8.370 nan 0.000 0.456 34 V N 2.898 122.823 119.914 0.018 0.000 2.667 34 V HA 0.628 4.749 4.120 0.002 0.000 0.308 34 V C -0.544 175.523 176.094 -0.046 0.000 1.048 34 V CA -0.506 61.794 62.300 0.001 0.000 0.928 34 V CB 2.118 33.942 31.823 0.001 0.000 1.004 34 V HN 0.315 nan 8.190 nan 0.000 0.444 35 V N 5.380 125.282 119.914 -0.021 0.000 2.808 35 V HA 0.528 4.649 4.120 0.002 0.000 0.308 35 V C -0.983 175.100 176.094 -0.019 0.000 1.099 35 V CA -0.680 61.600 62.300 -0.034 0.000 0.920 35 V CB 1.830 33.639 31.823 -0.023 0.000 1.014 35 V HN 0.697 nan 8.190 nan 0.000 0.425 36 L N 3.353 124.552 121.223 -0.040 0.000 2.346 36 L HA 0.834 5.175 4.340 0.002 0.000 0.276 36 L C -0.678 176.180 176.870 -0.020 0.000 1.006 36 L CA 0.163 54.986 54.840 -0.029 0.000 0.817 36 L CB 1.939 43.950 42.059 -0.080 0.000 1.272 36 L HN 0.615 nan 8.230 nan 0.000 0.421 37 E N 3.867 124.076 120.200 0.014 0.000 2.199 37 E HA 0.435 4.786 4.350 0.002 0.000 0.265 37 E C -1.174 175.456 176.600 0.050 0.000 0.882 37 E CA -0.405 56.011 56.400 0.026 0.000 0.759 37 E CB 1.903 31.631 29.700 0.047 0.000 1.148 37 E HN 0.687 nan 8.360 nan 0.000 0.412 38 E N -0.189 120.037 120.200 0.043 0.000 2.264 38 E HA 0.586 4.937 4.350 0.002 0.000 0.260 38 E C 0.461 177.109 176.600 0.079 0.000 0.961 38 E CA -1.076 55.368 56.400 0.073 0.000 0.834 38 E CB 1.299 31.022 29.700 0.038 0.000 1.230 38 E HN 0.607 nan 8.360 nan 0.000 0.412 39 G N 0.045 108.905 108.800 0.098 0.000 2.168 39 G HA2 -0.279 3.682 3.960 0.002 0.000 0.257 39 G HA3 -0.279 3.682 3.960 0.002 0.000 0.257 39 G C 0.210 175.173 174.900 0.105 0.000 0.997 39 G CA 0.307 45.459 45.100 0.088 0.000 0.708 39 G HN 0.281 nan 8.290 nan 0.000 0.520 40 V N 0.339 120.352 119.914 0.166 0.000 2.341 40 V HA 0.206 4.327 4.120 0.002 0.000 0.248 40 V C 1.045 177.252 176.094 0.188 0.000 1.107 40 V CA 0.850 63.261 62.300 0.184 0.000 1.069 40 V CB 0.117 32.128 31.823 0.312 0.000 1.177 40 V HN 0.482 nan 8.190 nan 0.000 0.492 41 N N 2.067 120.810 118.700 0.071 0.000 2.187 41 N HA 0.140 4.881 4.740 0.002 0.000 0.212 41 N C 0.167 175.676 175.510 -0.002 0.000 1.152 41 N CA 0.036 53.118 53.050 0.053 0.000 0.872 41 N CB 0.686 39.205 38.487 0.053 0.000 1.025 41 N HN 0.723 nan 8.380 nan 0.000 0.514 42 S N -1.419 114.194 115.700 -0.145 0.000 2.596 42 S HA 0.248 4.719 4.470 0.002 0.000 0.270 42 S C 0.482 174.683 174.600 -0.666 0.000 1.155 42 S CA -0.892 57.175 58.200 -0.221 0.000 0.827 42 S CB 2.353 65.476 63.200 -0.128 0.000 1.130 42 S HN 0.057 nan 8.310 nan 0.000 0.467 43 E N 0.690 120.528 120.200 -0.604 0.000 2.070 43 E HA -0.277 4.074 4.350 0.002 0.000 0.197 43 E C 1.931 178.093 176.600 -0.731 0.000 1.004 43 E CA 1.795 57.666 56.400 -0.881 0.000 0.805 43 E CB -0.220 29.247 29.700 -0.388 0.000 0.744 43 E HN 0.696 nan 8.360 nan 0.000 0.451 44 Q N 0.680 120.261 119.800 -0.366 0.000 2.012 44 Q HA -0.318 4.023 4.340 0.002 0.000 0.211 44 Q C 2.026 177.938 176.000 -0.147 0.000 1.009 44 Q CA 2.576 58.270 55.803 -0.181 0.000 0.866 44 Q CB -0.116 28.567 28.738 -0.091 0.000 0.945 44 Q HN 0.190 nan 8.270 nan 0.000 0.414 45 K N -0.035 120.270 120.400 -0.158 0.000 2.026 45 K HA -0.129 4.192 4.320 0.002 0.000 0.208 45 K C 2.187 178.740 176.600 -0.077 0.000 1.048 45 K CA 1.242 57.480 56.287 -0.083 0.000 0.929 45 K CB -0.315 32.149 32.500 -0.061 0.000 0.713 45 K HN 0.359 nan 8.250 nan 0.000 0.439 46 A N 1.511 124.194 122.820 -0.228 0.000 1.892 46 A HA -0.235 4.086 4.320 0.002 0.000 0.218 46 A C 1.862 179.490 177.584 0.073 0.000 1.188 46 A CA 1.778 53.739 52.037 -0.126 0.000 0.631 46 A CB -0.786 17.901 19.000 -0.522 0.000 0.822 46 A HN 0.273 nan 8.150 nan 0.000 0.447 47 H N -0.258 118.800 119.070 -0.020 0.000 2.353 47 H HA -0.048 4.508 4.556 0.001 0.000 0.300 47 H C 2.328 177.701 175.328 0.076 0.000 1.090 47 H CA 1.678 57.763 56.048 0.062 0.000 1.327 47 H CB -0.354 29.440 29.762 0.053 0.000 1.383 47 H HN 0.543 nan 8.280 nan 0.000 0.508 48 R N 0.311 120.913 120.500 0.169 0.000 2.070 48 R HA -0.048 4.293 4.340 0.002 0.000 0.233 48 R C 2.232 178.593 176.300 0.100 0.000 1.137 48 R CA 0.959 57.129 56.100 0.116 0.000 0.945 48 R CB -0.006 30.336 30.300 0.070 0.000 0.845 48 R HN 0.140 nan 8.270 nan 0.000 0.430 49 R N 0.733 121.287 120.500 0.090 0.000 2.293 49 R HA -0.017 4.324 4.340 0.002 0.000 0.219 49 R C 1.966 178.312 176.300 0.078 0.000 1.091 49 R CA 0.878 57.024 56.100 0.078 0.000 1.004 49 R CB -0.313 30.036 30.300 0.082 0.000 0.865 49 R HN 0.399 nan 8.270 nan 0.000 0.469 50 I N 0.195 120.826 120.570 0.101 0.000 2.852 50 I HA -0.147 4.024 4.170 0.002 0.000 0.264 50 I C 1.772 177.862 176.117 -0.044 0.000 1.179 50 I CA 0.767 62.085 61.300 0.031 0.000 1.480 50 I CB -0.012 38.043 38.000 0.092 0.000 1.111 50 I HN 0.072 nan 8.210 nan 0.000 0.441 51 K N 1.157 121.598 120.400 0.068 0.000 2.001 51 K HA -0.152 4.169 4.320 0.002 0.000 0.208 51 K C 1.935 178.581 176.600 0.076 0.000 1.048 51 K CA 1.422 57.786 56.287 0.129 0.000 0.932 51 K CB -0.111 32.484 32.500 0.158 0.000 0.715 51 K HN 0.289 nan 8.250 nan 0.000 0.437 52 E N 1.121 121.355 120.200 0.056 0.000 2.038 52 E HA -0.224 4.127 4.350 0.002 0.000 0.195 52 E C 2.148 178.758 176.600 0.018 0.000 1.000 52 E CA 1.195 57.618 56.400 0.038 0.000 0.803 52 E CB -0.317 29.402 29.700 0.032 0.000 0.750 52 E HN 0.192 nan 8.360 nan 0.000 0.448 53 L N 0.859 122.082 121.223 -0.000 0.000 2.013 53 L HA -0.219 4.122 4.340 0.002 0.000 0.212 53 L C 2.507 179.352 176.870 -0.041 0.000 1.073 53 L CA 1.085 55.908 54.840 -0.028 0.000 0.753 53 L CB -0.409 41.619 42.059 -0.051 0.000 0.890 53 L HN 0.079 nan 8.230 nan 0.000 0.432 54 V N -1.193 118.687 119.914 -0.055 0.000 2.871 54 V HA -0.192 3.929 4.120 0.002 0.000 0.256 54 V C 1.893 178.009 176.094 0.036 0.000 1.082 54 V CA 1.297 63.580 62.300 -0.029 0.000 1.105 54 V CB -0.472 31.337 31.823 -0.023 0.000 0.713 54 V HN 0.366 nan 8.190 nan 0.000 0.473 55 D N 1.472 121.901 120.400 0.048 0.000 2.097 55 D HA -0.082 4.559 4.640 0.002 0.000 0.197 55 D C 2.275 178.593 176.300 0.030 0.000 0.984 55 D CA 1.659 55.690 54.000 0.051 0.000 0.826 55 D CB -0.503 40.328 40.800 0.051 0.000 0.973 55 D HN 0.431 nan 8.370 nan 0.000 0.460 56 G N -0.894 107.917 108.800 0.018 0.000 2.509 56 G HA2 0.132 4.093 3.960 0.002 0.000 0.218 56 G HA3 0.132 4.093 3.960 0.002 0.000 0.218 56 G C 1.030 175.935 174.900 0.009 0.000 1.124 56 G CA 0.781 45.888 45.100 0.010 0.000 0.776 56 G HN 0.535 nan 8.290 nan 0.000 0.547 57 G N -1.488 107.317 108.800 0.009 0.000 2.226 57 G HA2 -0.107 3.854 3.960 0.002 0.000 0.176 57 G HA3 -0.107 3.854 3.960 0.002 0.000 0.176 57 G C -0.098 174.802 174.900 -0.001 0.000 1.042 57 G CA -0.152 44.954 45.100 0.010 0.000 0.732 57 G HN 0.564 nan 8.290 nan 0.000 0.494 58 V N 1.432 121.330 119.914 -0.027 0.000 2.644 58 V HA 0.557 4.678 4.120 0.002 0.000 0.295 58 V C 1.142 177.187 176.094 -0.082 0.000 1.053 58 V CA 0.107 62.377 62.300 -0.051 0.000 0.987 58 V CB 1.757 33.530 31.823 -0.083 0.000 1.006 58 V HN 0.626 nan 8.190 nan 0.000 0.472 59 N N 2.856 121.512 118.700 -0.073 0.000 2.168 59 N HA 0.118 4.859 4.740 0.002 0.000 0.216 59 N C -0.509 174.854 175.510 -0.245 0.000 1.259 59 N CA -0.159 52.846 53.050 -0.075 0.000 0.902 59 N CB 0.890 39.431 38.487 0.089 0.000 1.079 59 N HN 0.449 nan 8.380 nan 0.000 0.507 60 L N 1.655 122.684 121.223 -0.324 0.000 2.343 60 L HA 0.606 4.947 4.340 0.002 0.000 0.278 60 L C -1.400 175.167 176.870 -0.506 0.000 0.996 60 L CA -0.617 53.845 54.840 -0.630 0.000 0.831 60 L CB 1.398 43.065 42.059 -0.654 0.000 1.232 60 L HN -0.006 nan 8.230 nan 0.000 0.413 61 I N 5.311 125.458 120.570 -0.705 0.000 2.389 61 I HA 0.362 4.533 4.170 0.002 0.000 0.288 61 I C -0.858 175.014 176.117 -0.407 0.000 0.999 61 I CA -0.366 60.637 61.300 -0.495 0.000 1.129 61 I CB 1.264 38.884 38.000 -0.633 0.000 1.288 61 I HN 0.440 nan 8.210 nan 0.000 0.444 62 F N 3.328 123.257 119.950 -0.035 0.000 2.399 62 F HA 0.658 5.186 4.527 0.001 0.000 0.328 62 F C 0.893 176.834 175.800 0.235 0.000 1.084 62 F CA -0.492 57.580 58.000 0.120 0.000 1.053 62 F CB 1.878 40.964 39.000 0.144 0.000 1.209 62 F HN 0.353 nan 8.300 nan 0.000 0.502 63 G N 0.565 109.662 108.800 0.495 0.000 2.730 63 G HA2 0.286 4.247 3.960 0.002 0.000 0.291 63 G HA3 0.286 4.247 3.960 0.002 0.000 0.291 63 G C -1.972 172.935 174.900 0.012 0.000 1.456 63 G CA -0.440 44.584 45.100 -0.126 0.000 0.996 63 G HN 0.642 nan 8.290 nan 0.000 0.528 64 H N 1.640 120.509 119.070 -0.335 0.000 3.008 64 H HA 0.562 5.119 4.556 0.001 0.000 0.268 64 H C 0.614 176.109 175.328 0.279 0.000 1.323 64 H CA 0.804 56.863 56.048 0.019 0.000 1.401 64 H CB 0.285 29.985 29.762 -0.104 0.000 1.556 64 H HN 1.034 nan 8.280 nan 0.000 0.502 65 G N 2.634 111.572 108.800 0.231 0.000 2.317 65 G HA2 -0.154 3.807 3.960 0.002 0.000 0.445 65 G HA3 -0.154 3.807 3.960 0.002 0.000 0.445 65 G C -0.020 174.990 174.900 0.184 0.000 1.486 65 G CA -0.286 44.942 45.100 0.214 0.000 0.991 65 G HN 0.646 nan 8.290 nan 0.000 0.660 66 H N 0.237 119.290 119.070 -0.028 0.000 2.456 66 H HA 0.195 4.752 4.556 0.002 0.000 0.296 66 H C 2.462 177.635 175.328 -0.260 0.000 1.079 66 H CA 2.971 58.956 56.048 -0.105 0.000 1.322 66 H CB 0.232 29.942 29.762 -0.087 0.000 1.388 66 H HN 0.822 nan 8.280 nan 0.000 0.538 67 A N -0.563 121.928 122.820 -0.549 0.000 2.123 67 A HA 0.063 4.384 4.320 0.002 0.000 0.214 67 A C 1.675 178.389 177.584 -1.450 0.000 1.152 67 A CA 0.266 51.710 52.037 -0.988 0.000 0.728 67 A CB -0.771 17.649 19.000 -0.966 0.000 0.814 67 A HN 0.481 nan 8.150 nan 0.000 0.464 68 F N 0.002 119.480 119.950 -0.787 0.000 2.407 68 F HA -0.028 4.499 4.527 0.001 0.000 0.299 68 F C 2.590 177.844 175.800 -0.910 0.000 1.097 68 F CA 0.736 58.247 58.000 -0.815 0.000 1.422 68 F CB -0.035 38.611 39.000 -0.590 0.000 1.067 68 F HN 0.286 nan 8.300 nan 0.000 0.539 69 A N 0.072 122.605 122.820 -0.478 0.000 1.873 69 A HA -0.214 4.107 4.320 0.002 0.000 0.215 69 A C 2.059 179.485 177.584 -0.264 0.000 1.186 69 A CA 1.844 53.710 52.037 -0.286 0.000 0.616 69 A CB -0.645 18.198 19.000 -0.261 0.000 0.823 69 A HN 0.312 nan 8.150 nan 0.000 0.442 70 E N -0.490 119.477 120.200 -0.390 0.000 2.072 70 E HA -0.174 4.176 4.350 0.002 0.000 0.191 70 E C 1.679 178.243 176.600 -0.061 0.000 0.985 70 E CA 1.635 57.891 56.400 -0.241 0.000 0.801 70 E CB -0.633 28.884 29.700 -0.304 0.000 0.750 70 E HN 0.759 nan 8.360 nan 0.000 0.452 71 Y N -0.772 119.403 120.300 -0.208 0.000 2.128 71 Y HA -0.205 4.346 4.550 0.002 0.000 0.284 71 Y C 2.197 178.196 175.900 0.166 0.000 1.154 71 Y CA 0.907 58.948 58.100 -0.099 0.000 1.149 71 Y CB -0.319 38.005 38.460 -0.226 0.000 0.976 71 Y HN 0.065 nan 8.280 nan 0.000 0.505 72 F N -0.967 119.081 119.950 0.164 0.000 2.325 72 F HA -0.197 4.331 4.527 0.001 0.000 0.299 72 F C 2.400 178.084 175.800 -0.193 0.000 1.090 72 F CA 0.299 58.241 58.000 -0.096 0.000 1.392 72 F CB -0.181 38.754 39.000 -0.108 0.000 1.053 72 F HN -0.038 nan 8.300 nan 0.000 0.521 73 S N -0.472 115.269 115.700 0.069 0.000 2.406 73 S HA -0.138 4.333 4.470 0.002 0.000 0.228 73 S C 1.824 176.512 174.600 0.146 0.000 1.020 73 S CA 1.657 59.849 58.200 -0.014 0.000 0.965 73 S CB -0.508 62.654 63.200 -0.062 0.000 0.798 73 S HN 0.425 nan 8.310 nan 0.000 0.488 74 T N -1.061 113.589 114.554 0.160 0.000 3.272 74 T HA 0.404 4.755 4.350 0.002 0.000 0.250 74 T C 0.845 175.576 174.700 0.051 0.000 1.082 74 T CA 0.043 62.232 62.100 0.149 0.000 0.968 74 T CB -0.105 68.904 68.868 0.235 0.000 1.015 74 T HN 0.375 nan 8.240 nan 0.000 0.563 75 I N 0.307 120.900 120.570 0.038 0.000 5.008 75 I HA 0.042 4.213 4.170 0.002 0.000 0.374 75 I C 1.734 177.799 176.117 -0.086 0.000 1.184 75 I CA -0.160 61.096 61.300 -0.074 0.000 1.455 75 I CB 0.479 38.377 38.000 -0.171 0.000 1.902 75 I HN 0.335 nan 8.210 nan 0.000 0.629 76 H N 0.310 119.162 119.070 -0.363 0.000 2.561 76 H HA 0.087 4.644 4.556 0.002 0.000 0.278 76 H C 0.707 175.992 175.328 -0.071 0.000 1.014 76 H CA 0.685 56.454 56.048 -0.464 0.000 1.211 76 H CB -0.340 29.143 29.762 -0.464 0.000 1.365 76 H HN 0.297 nan 8.280 nan 0.000 0.594 77 N N 0.730 119.108 118.700 -0.537 0.000 2.373 77 N HA -0.066 4.675 4.740 0.002 0.000 0.181 77 N C 1.438 176.826 175.510 -0.204 0.000 1.082 77 N CA 0.556 53.342 53.050 -0.441 0.000 0.885 77 N CB 0.246 38.475 38.487 -0.429 0.000 0.977 77 N HN 0.776 nan 8.380 nan 0.000 0.462 78 Q N -1.231 118.467 119.800 -0.169 0.000 2.280 78 Q HA 0.095 4.436 4.340 0.002 0.000 0.201 78 Q C -0.454 175.290 176.000 -0.427 0.000 0.890 78 Q CA 0.215 55.842 55.803 -0.294 0.000 0.947 78 Q CB 0.127 28.631 28.738 -0.390 0.000 1.081 78 Q HN 0.257 nan 8.270 nan 0.000 0.502 79 Y N 1.181 121.505 120.300 0.040 0.000 2.477 79 Y HA 0.291 4.842 4.550 0.001 0.000 0.340 79 Y C -1.824 174.167 175.900 0.151 0.000 0.987 79 Y CA -2.083 56.099 58.100 0.137 0.000 1.127 79 Y CB 1.383 40.033 38.460 0.317 0.000 1.139 79 Y HN 0.066 nan 8.280 nan 0.000 0.637 80 P HA -0.181 nan 4.420 nan 0.000 0.220 80 P C 0.689 178.086 177.300 0.163 0.000 1.148 80 P CA 1.644 64.827 63.100 0.139 0.000 0.803 80 P CB 0.373 32.108 31.700 0.059 0.000 0.782 81 D N -0.365 120.126 120.400 0.152 0.000 2.363 81 D HA 0.013 4.654 4.640 0.002 0.000 0.226 81 D C 0.380 176.757 176.300 0.129 0.000 1.020 81 D CA 0.109 54.186 54.000 0.128 0.000 0.892 81 D CB -0.298 40.562 40.800 0.100 0.000 0.900 81 D HN 0.071 nan 8.370 nan 0.000 0.531 82 V N 0.440 120.430 119.914 0.125 0.000 2.588 82 V HA 0.258 4.379 4.120 0.002 0.000 0.304 82 V C -0.944 175.048 176.094 -0.170 0.000 1.042 82 V CA -1.036 61.206 62.300 -0.095 0.000 0.877 82 V CB 1.869 33.526 31.823 -0.277 0.000 0.996 82 V HN 0.100 nan 8.190 nan 0.000 0.425 83 H N 3.465 122.256 119.070 -0.465 0.000 2.463 83 H HA 0.689 5.246 4.556 0.002 0.000 0.332 83 H C -1.454 173.392 175.328 -0.804 0.000 1.127 83 H CA -0.501 55.285 56.048 -0.435 0.000 1.238 83 H CB 1.099 30.555 29.762 -0.510 0.000 1.478 83 H HN 0.460 nan 8.280 nan 0.000 0.499 84 F N 4.147 123.582 119.950 -0.857 0.000 2.449 84 F HA 0.392 4.920 4.527 0.001 0.000 0.342 84 F C -0.732 174.687 175.800 -0.636 0.000 1.127 84 F CA -0.850 56.642 58.000 -0.847 0.000 0.975 84 F CB 1.326 39.783 39.000 -0.906 0.000 1.146 84 F HN 0.206 nan 8.300 nan 0.000 0.444 85 V N 2.205 121.890 119.914 -0.382 0.000 2.513 85 V HA 0.702 4.823 4.120 0.002 0.000 0.299 85 V C -0.223 176.012 176.094 0.236 0.000 1.035 85 V CA -0.758 61.432 62.300 -0.183 0.000 0.889 85 V CB 1.664 33.176 31.823 -0.517 0.000 0.988 85 V HN 0.794 nan 8.190 nan 0.000 0.440 86 S N 3.812 119.638 115.700 0.211 0.000 2.566 86 S HA 0.749 5.220 4.470 0.002 0.000 0.298 86 S C -1.143 173.505 174.600 0.081 0.000 1.083 86 S CA -0.523 57.829 58.200 0.253 0.000 0.978 86 S CB 1.616 64.887 63.200 0.118 0.000 1.073 86 S HN 0.403 nan 8.310 nan 0.000 0.491 87 F N 3.124 123.092 119.950 0.031 0.000 2.350 87 F HA 0.435 4.963 4.527 0.002 0.000 0.365 87 F C 0.780 176.492 175.800 -0.147 0.000 1.122 87 F CA -0.040 57.919 58.000 -0.068 0.000 1.139 87 F CB 0.235 39.238 39.000 0.006 0.000 1.220 87 F HN 0.848 nan 8.300 nan 0.000 0.499 88 N N 0.818 119.292 118.700 -0.377 0.000 2.980 88 N HA -0.145 4.596 4.740 0.002 0.000 0.213 88 N C 0.385 175.874 175.510 -0.036 0.000 0.892 88 N CA 0.942 53.816 53.050 -0.292 0.000 1.025 88 N CB -1.273 37.258 38.487 0.075 0.000 1.030 88 N HN 0.711 nan 8.380 nan 0.000 0.585 89 G N 0.554 109.291 108.800 -0.105 0.000 2.510 89 G HA2 0.486 4.447 3.960 0.002 0.000 0.280 89 G HA3 0.486 4.447 3.960 0.002 0.000 0.280 89 G C -0.220 174.725 174.900 0.076 0.000 1.386 89 G CA -0.169 44.887 45.100 -0.072 0.000 1.047 89 G HN 0.351 nan 8.290 nan 0.000 0.527 90 E N -1.565 118.647 120.200 0.020 0.000 2.158 90 E HA 0.598 4.949 4.350 0.002 0.000 0.271 90 E C -1.419 175.175 176.600 -0.010 0.000 0.911 90 E CA -0.777 55.656 56.400 0.054 0.000 0.767 90 E CB 2.327 32.050 29.700 0.039 0.000 1.120 90 E HN 0.208 nan 8.360 nan 0.000 0.405 91 V N 2.854 122.769 119.914 0.001 0.000 2.925 91 V HA 0.484 4.605 4.120 0.002 0.000 0.311 91 V C -1.250 174.819 176.094 -0.042 0.000 1.104 91 V CA -0.791 61.477 62.300 -0.052 0.000 0.954 91 V CB 2.263 34.046 31.823 -0.067 0.000 1.022 91 V HN 0.817 nan 8.190 nan 0.000 0.427 92 K N 3.841 124.194 120.400 -0.078 0.000 2.471 92 K HA 0.892 5.213 4.320 0.002 0.000 0.252 92 K C -0.506 176.073 176.600 -0.036 0.000 0.938 92 K CA 0.018 56.287 56.287 -0.030 0.000 0.796 92 K CB 2.066 34.565 32.500 -0.002 0.000 1.161 92 K HN 1.236 nan 8.250 nan 0.000 0.425 93 G N 1.911 110.727 108.800 0.026 0.000 2.356 93 G HA2 -0.016 3.945 3.960 0.002 0.000 0.288 93 G HA3 -0.016 3.945 3.960 0.002 0.000 0.288 93 G C -0.668 174.307 174.900 0.126 0.000 1.302 93 G CA -0.561 44.608 45.100 0.115 0.000 0.887 93 G HN 0.499 nan 8.290 nan 0.000 0.521 94 E N -0.354 119.957 120.200 0.185 0.000 2.206 94 E HA -0.031 4.320 4.350 0.002 0.000 0.195 94 E C 1.252 178.003 176.600 0.252 0.000 0.935 94 E CA 0.674 57.183 56.400 0.183 0.000 0.875 94 E CB 0.125 29.916 29.700 0.151 0.000 0.841 94 E HN 0.474 nan 8.360 nan 0.000 0.477 95 N N 1.110 119.969 118.700 0.264 0.000 2.378 95 N HA 0.101 4.842 4.740 0.002 0.000 0.243 95 N C -0.135 175.226 175.510 -0.248 0.000 1.137 95 N CA 0.041 53.253 53.050 0.271 0.000 0.862 95 N CB 0.239 38.925 38.487 0.331 0.000 1.116 95 N HN 0.095 nan 8.380 nan 0.000 0.499 96 I N -0.463 119.967 120.570 -0.233 0.000 2.569 96 I HA 0.405 4.576 4.170 0.002 0.000 0.290 96 I C -1.151 174.859 176.117 -0.178 0.000 1.088 96 I CA -0.194 60.923 61.300 -0.305 0.000 1.047 96 I CB 2.122 39.963 38.000 -0.266 0.000 1.237 96 I HN -0.056 nan 8.210 nan 0.000 0.421 97 T N 4.021 118.484 114.554 -0.152 0.000 2.887 97 T HA 0.669 5.020 4.350 0.002 0.000 0.292 97 T C -1.104 173.576 174.700 -0.034 0.000 1.087 97 T CA -0.707 61.387 62.100 -0.009 0.000 1.009 97 T CB 1.803 70.734 68.868 0.105 0.000 1.203 97 T HN 0.631 nan 8.240 nan 0.000 0.518 98 S N 0.696 116.367 115.700 -0.048 0.000 2.536 98 S HA 0.743 5.214 4.470 0.002 0.000 0.271 98 S C -1.527 172.896 174.600 -0.295 0.000 1.134 98 S CA -0.912 57.194 58.200 -0.158 0.000 0.897 98 S CB 0.678 63.825 63.200 -0.088 0.000 1.094 98 S HN 0.572 nan 8.310 nan 0.000 0.473 99 L N 3.878 124.733 121.223 -0.614 0.000 2.334 99 L HA 0.666 5.007 4.340 0.002 0.000 0.276 99 L C -0.294 175.937 176.870 -1.065 0.000 1.014 99 L CA -0.744 53.628 54.840 -0.781 0.000 0.815 99 L CB 1.469 42.808 42.059 -1.200 0.000 1.268 99 L HN 0.727 nan 8.230 nan 0.000 0.428 100 H N 2.420 121.158 119.070 -0.553 0.000 2.865 100 H HA 0.385 4.942 4.556 0.002 0.000 0.362 100 H C -1.360 173.856 175.328 -0.186 0.000 1.114 100 H CA -0.518 55.303 56.048 -0.377 0.000 1.208 100 H CB 2.397 31.779 29.762 -0.633 0.000 1.727 100 H HN 0.335 nan 8.280 nan 0.000 0.534 101 F N 1.093 121.186 119.950 0.240 0.000 2.404 101 F HA 0.124 4.651 4.527 0.001 0.000 0.339 101 F C 0.880 176.891 175.800 0.351 0.000 1.105 101 F CA -0.577 57.591 58.000 0.279 0.000 1.087 101 F CB 1.336 40.460 39.000 0.206 0.000 1.143 101 F HN 0.441 nan 8.300 nan 0.000 0.491 102 E N 1.471 122.003 120.200 0.552 0.000 2.223 102 E HA 0.271 4.622 4.350 0.002 0.000 0.282 102 E C 0.761 177.637 176.600 0.460 0.000 1.046 102 E CA 0.163 56.862 56.400 0.498 0.000 0.857 102 E CB 1.266 31.250 29.700 0.475 0.000 1.055 102 E HN 0.709 nan 8.360 nan 0.000 0.409 103 G N 3.275 112.339 108.800 0.441 0.000 2.576 103 G HA2 -0.207 3.754 3.960 0.002 0.000 0.210 103 G HA3 -0.207 3.754 3.960 0.002 0.000 0.210 103 G C 1.200 176.325 174.900 0.376 0.000 1.143 103 G CA 0.092 45.431 45.100 0.398 0.000 0.819 103 G HN 0.652 nan 8.290 nan 0.000 0.534 104 Y N 2.245 122.696 120.300 0.251 0.000 2.040 104 Y HA 0.021 4.572 4.550 0.002 0.000 0.275 104 Y C 2.231 178.169 175.900 0.063 0.000 1.171 104 Y CA 0.786 58.967 58.100 0.135 0.000 1.123 104 Y CB -0.593 37.907 38.460 0.067 0.000 0.963 104 Y HN 0.308 nan 8.280 nan 0.000 0.493 108 Y N 1.553 121.545 120.300 -0.514 0.000 2.060 108 Y HA 0.028 4.579 4.550 0.002 0.000 0.276 108 Y C 2.530 178.115 175.900 -0.526 0.000 1.127 108 Y CA 2.464 60.116 58.100 -0.746 0.000 1.104 108 Y CB -0.427 37.287 38.460 -1.242 0.000 0.983 108 Y HN 0.128 nan 8.280 nan 0.000 0.483 109 F N 0.112 120.095 119.950 0.055 0.000 2.154 109 F HA -0.171 4.357 4.527 0.002 0.000 0.301 109 F C 2.605 178.373 175.800 -0.054 0.000 1.087 109 F CA 1.405 59.419 58.000 0.023 0.000 1.274 109 F CB -1.438 37.618 39.000 0.093 0.000 1.009 109 F HN 0.168 nan 8.300 nan 0.000 0.485 110 G N -0.416 108.427 108.800 0.071 0.000 2.402 110 G HA2 0.020 3.981 3.960 0.002 0.000 0.216 110 G HA3 0.020 3.981 3.960 0.002 0.000 0.216 110 G C 1.403 176.158 174.900 -0.241 0.000 1.162 110 G CA 0.649 45.730 45.100 -0.032 0.000 0.777 110 G HN 0.601 nan 8.290 nan 0.000 0.539 114 A N 1.043 123.795 122.820 -0.114 0.000 1.869 114 A HA -0.194 4.127 4.320 0.002 0.000 0.218 114 A C 2.288 179.807 177.584 -0.108 0.000 1.203 114 A CA 3.892 55.884 52.037 -0.074 0.000 0.638 114 A CB -1.027 17.890 19.000 -0.138 0.000 0.831 114 A HN 1.140 nan 8.150 nan 0.000 0.450 115 A N -0.305 122.376 122.820 -0.232 0.000 1.858 115 A HA 0.080 4.401 4.320 0.002 0.000 0.216 115 A C 1.975 179.426 177.584 -0.222 0.000 1.190 115 A CA 1.725 53.613 52.037 -0.248 0.000 0.617 115 A CB -1.322 17.485 19.000 -0.321 0.000 0.827 115 A HN 1.242 nan 8.150 nan 0.000 0.443 119 E N 1.906 122.172 120.200 0.110 0.000 2.075 119 E HA 0.049 4.400 4.350 0.002 0.000 0.190 119 E C 1.155 177.850 176.600 0.160 0.000 0.969 119 E CA 1.230 57.702 56.400 0.121 0.000 0.815 119 E CB -0.229 29.500 29.700 0.049 0.000 0.776 119 E HN 0.732 nan 8.360 nan 0.000 0.457 120 T N 0.586 115.202 114.554 0.104 0.000 3.194 120 T HA -0.002 4.349 4.350 0.002 0.000 0.251 120 T C -0.305 174.502 174.700 0.178 0.000 1.132 120 T CA -0.015 62.134 62.100 0.082 0.000 1.028 120 T CB -0.273 68.598 68.868 0.004 0.000 0.976 120 T HN 0.189 nan 8.240 nan 0.000 0.535 121 H N 1.280 120.338 119.070 -0.019 0.000 2.636 121 H HA -0.136 4.421 4.556 0.002 0.000 0.312 121 H C -0.040 175.291 175.328 0.006 0.000 1.106 121 H CA 0.455 56.494 56.048 -0.015 0.000 1.139 121 H CB -1.593 28.160 29.762 -0.013 0.000 1.423 121 H HN 0.412 nan 8.280 nan 0.000 0.407 122 K N 0.326 120.761 120.400 0.059 0.000 2.656 122 K HA 0.465 4.786 4.320 0.002 0.000 0.241 122 K C -0.326 176.233 176.600 -0.069 0.000 0.967 122 K CA -0.515 55.796 56.287 0.039 0.000 0.946 122 K CB 2.086 34.559 32.500 -0.045 0.000 1.164 122 K HN 0.109 nan 8.250 nan 0.000 0.459 123 V N -1.073 118.851 119.914 0.017 0.000 2.850 123 V HA 0.968 5.089 4.120 0.002 0.000 0.315 123 V C 0.060 176.206 176.094 0.087 0.000 1.064 123 V CA -0.567 61.737 62.300 0.008 0.000 0.979 123 V CB 1.775 33.660 31.823 0.103 0.000 1.039 123 V HN 0.678 nan 8.190 nan 0.000 0.452 124 G N 1.024 109.817 108.800 -0.011 0.000 2.667 124 G HA2 0.626 4.587 3.960 0.002 0.000 0.298 124 G HA3 0.626 4.587 3.960 0.002 0.000 0.298 124 G C -1.661 173.218 174.900 -0.036 0.000 1.377 124 G CA -0.669 44.439 45.100 0.012 0.000 0.964 124 G HN 1.011 nan 8.290 nan 0.000 0.493 125 V N 2.058 121.919 119.914 -0.089 0.000 2.448 125 V HA 0.466 4.587 4.120 0.002 0.000 0.295 125 V C -0.196 175.773 176.094 -0.208 0.000 1.025 125 V CA -0.575 61.580 62.300 -0.243 0.000 0.859 125 V CB 1.578 33.224 31.823 -0.296 0.000 0.988 125 V HN 0.628 nan 8.190 nan 0.000 0.431 126 I N 4.811 125.256 120.570 -0.208 0.000 2.388 126 I HA 0.643 4.814 4.170 0.002 0.000 0.281 126 I C 0.454 176.414 176.117 -0.261 0.000 1.046 126 I CA -0.082 61.077 61.300 -0.234 0.000 1.187 126 I CB 1.131 39.013 38.000 -0.197 0.000 1.351 126 I HN 0.717 nan 8.210 nan 0.000 0.472 127 A N 4.150 126.780 122.820 -0.316 0.000 2.373 127 A HA 0.906 5.227 4.320 0.002 0.000 0.291 127 A C 0.804 178.209 177.584 -0.298 0.000 1.171 127 A CA 0.097 51.967 52.037 -0.277 0.000 0.922 127 A CB 1.135 19.989 19.000 -0.243 0.000 1.400 127 A HN 0.652 nan 8.150 nan 0.000 0.474 128 A N -1.045 121.412 122.820 -0.605 0.000 1.901 128 A HA 0.613 4.934 4.320 0.002 0.000 0.210 128 A C 0.123 176.881 177.584 -1.376 0.000 1.208 128 A CA 0.745 52.053 52.037 -1.216 0.000 0.644 128 A CB -0.158 17.514 19.000 -2.213 0.000 0.863 128 A HN 0.697 nan 8.150 nan 0.000 0.454 129 F N -2.826 116.737 119.950 -0.646 0.000 2.599 129 F HA 0.488 5.016 4.527 0.002 0.000 0.311 129 F C -2.166 173.144 175.800 -0.817 0.000 1.076 129 F CA -2.272 55.258 58.000 -0.782 0.000 0.937 129 F CB 1.220 39.607 39.000 -1.022 0.000 1.282 129 F HN -0.171 nan 8.300 nan 0.000 0.460 130 P HA -0.148 nan 4.420 nan 0.000 0.218 130 P C 1.304 178.565 177.300 -0.065 0.000 1.148 130 P CA 1.473 64.257 63.100 -0.526 0.000 0.822 130 P CB -0.035 31.355 31.700 -0.517 0.000 0.784 131 W N -0.396 120.926 121.300 0.037 0.000 2.961 131 W HA 0.088 4.749 4.660 0.002 0.000 0.240 131 W C -0.401 176.229 176.519 0.185 0.000 1.305 131 W CA -0.255 57.147 57.345 0.094 0.000 1.465 131 W CB -1.309 28.182 29.460 0.051 0.000 1.135 131 W HN 0.075 nan 8.180 nan 0.000 0.688 132 Q N 1.774 121.559 119.800 -0.025 0.000 2.307 132 Q HA 0.058 4.399 4.340 0.002 0.000 0.261 132 Q C -1.523 174.643 176.000 0.278 0.000 1.051 132 Q CA -1.415 54.450 55.803 0.105 0.000 0.911 132 Q CB 1.127 29.820 28.738 -0.075 0.000 1.227 132 Q HN -0.148 nan 8.270 nan 0.000 0.418 133 P HA -0.263 nan 4.420 nan 0.000 0.216 133 P C 0.401 177.912 177.300 0.352 0.000 1.157 133 P CA 1.435 64.768 63.100 0.388 0.000 0.880 133 P CB 0.310 32.263 31.700 0.420 0.000 0.791 134 E N -0.735 119.674 120.200 0.348 0.000 2.169 134 E HA -0.183 4.168 4.350 0.002 0.000 0.202 134 E C 1.870 178.677 176.600 0.346 0.000 1.016 134 E CA 1.309 57.930 56.400 0.368 0.000 0.817 134 E CB -1.484 28.521 29.700 0.509 0.000 0.736 134 E HN 0.114 nan 8.360 nan 0.000 0.462 135 V N 0.932 121.010 119.914 0.274 0.000 2.295 135 V HA -0.282 3.839 4.120 0.002 0.000 0.246 135 V C 1.983 178.225 176.094 0.247 0.000 1.049 135 V CA 2.207 64.645 62.300 0.231 0.000 1.024 135 V CB -0.551 31.390 31.823 0.198 0.000 0.648 135 V HN 0.189 nan 8.190 nan 0.000 0.447 136 E N 0.920 121.271 120.200 0.251 0.000 2.006 136 E HA -0.072 4.279 4.350 0.002 0.000 0.192 136 E C 2.376 179.030 176.600 0.090 0.000 0.993 136 E CA 1.354 57.907 56.400 0.255 0.000 0.808 136 E CB -1.021 28.924 29.700 0.409 0.000 0.764 136 E HN 0.517 nan 8.360 nan 0.000 0.449 137 G N 0.059 108.703 108.800 -0.260 0.000 2.517 137 G HA2 -0.309 3.652 3.960 0.002 0.000 0.222 137 G HA3 -0.309 3.652 3.960 0.002 0.000 0.222 137 G C 1.412 176.108 174.900 -0.339 0.000 1.109 137 G CA 0.836 45.355 45.100 -0.969 0.000 0.746 137 G HN 0.196 nan 8.290 nan 0.000 0.576 138 F N 0.682 120.499 119.950 -0.222 0.000 2.098 138 F HA 0.004 4.532 4.527 0.002 0.000 0.294 138 F C 2.727 178.412 175.800 -0.192 0.000 1.107 138 F CA 1.294 59.172 58.000 -0.202 0.000 1.234 138 F CB -0.365 38.605 39.000 -0.049 0.000 1.002 138 F HN -0.000 nan 8.300 nan 0.000 0.472 139 V N 0.739 120.719 119.914 0.109 0.000 2.287 139 V HA -0.338 3.783 4.120 0.002 0.000 0.248 139 V C 2.014 178.031 176.094 -0.129 0.000 1.053 139 V CA 2.402 64.715 62.300 0.021 0.000 1.027 139 V CB -0.651 31.235 31.823 0.106 0.000 0.646 139 V HN 0.334 nan 8.190 nan 0.000 0.447 140 D N 0.227 120.565 120.400 -0.103 0.000 2.144 140 D HA -0.117 4.524 4.640 0.002 0.000 0.199 140 D C 2.128 178.139 176.300 -0.481 0.000 0.984 140 D CA 1.554 55.497 54.000 -0.095 0.000 0.834 140 D CB -0.574 40.333 40.800 0.178 0.000 0.955 140 D HN 0.507 nan 8.370 nan 0.000 0.465 141 G N 0.770 109.037 108.800 -0.888 0.000 2.402 141 G HA2 -0.133 3.828 3.960 0.002 0.000 0.216 141 G HA3 -0.133 3.828 3.960 0.002 0.000 0.216 141 G C 1.552 176.070 174.900 -0.637 0.000 1.162 141 G CA 0.848 45.263 45.100 -1.142 0.000 0.777 141 G HN 0.380 nan 8.290 nan 0.000 0.539 142 A N -0.374 122.099 122.820 -0.580 0.000 2.239 142 A HA 0.228 4.549 4.320 0.002 0.000 0.209 142 A C 2.002 179.422 177.584 -0.274 0.000 1.171 142 A CA 1.611 53.391 52.037 -0.428 0.000 0.768 142 A CB -0.179 18.574 19.000 -0.412 0.000 0.790 142 A HN 0.405 nan 8.150 nan 0.000 0.478 143 K N -1.709 118.549 120.400 -0.237 0.000 2.273 143 K HA 0.065 4.386 4.320 0.002 0.000 0.206 143 K C 0.894 177.433 176.600 -0.102 0.000 1.072 143 K CA -0.238 55.978 56.287 -0.119 0.000 0.953 143 K CB -0.193 32.282 32.500 -0.041 0.000 1.043 143 K HN 0.311 nan 8.250 nan 0.000 0.477 147 E N 1.470 121.598 120.200 -0.120 0.000 2.210 147 E HA -0.134 4.217 4.350 0.002 0.000 0.201 147 E C -1.197 175.393 176.600 -0.017 0.000 1.339 147 E CA 0.556 56.926 56.400 -0.051 0.000 0.699 147 E CB -1.207 28.490 29.700 -0.005 0.000 1.126 147 E HN 0.261 nan 8.360 nan 0.000 0.355 148 S N 1.039 116.692 115.700 -0.078 0.000 2.499 148 S HA 0.163 4.634 4.470 0.002 0.000 0.279 148 S C 0.247 174.855 174.600 0.013 0.000 1.219 148 S CA -0.756 57.427 58.200 -0.029 0.000 1.062 148 S CB 1.499 64.621 63.200 -0.130 0.000 0.978 148 S HN 0.402 nan 8.310 nan 0.000 0.489 149 E N 2.421 122.665 120.200 0.074 0.000 2.406 149 E HA 0.270 4.621 4.350 0.002 0.000 0.258 149 E C -0.185 176.500 176.600 0.142 0.000 1.043 149 E CA -0.454 55.984 56.400 0.063 0.000 0.929 149 E CB 0.264 30.015 29.700 0.086 0.000 0.969 149 E HN 0.656 nan 8.360 nan 0.000 0.462 150 A N 5.052 127.903 122.820 0.052 0.000 2.301 150 A HA 0.465 4.786 4.320 0.002 0.000 0.298 150 A C -1.161 176.473 177.584 0.082 0.000 1.185 150 A CA -0.525 51.601 52.037 0.149 0.000 0.830 150 A CB 0.279 19.347 19.000 0.114 0.000 1.112 150 A HN 0.588 nan 8.150 nan 0.000 0.508 151 F N 1.939 121.884 119.950 -0.009 0.000 2.426 151 F HA 0.490 5.018 4.527 0.002 0.000 0.348 151 F C -0.004 175.748 175.800 -0.080 0.000 1.124 151 F CA -0.676 57.296 58.000 -0.045 0.000 1.008 151 F CB 2.088 41.050 39.000 -0.062 0.000 1.139 151 F HN 0.242 nan 8.300 nan 0.000 0.452 152 V N 5.187 125.100 119.914 -0.003 0.000 2.409 152 V HA 0.601 4.722 4.120 0.002 0.000 0.291 152 V C -0.248 175.650 176.094 -0.328 0.000 1.020 152 V CA -0.794 61.386 62.300 -0.200 0.000 0.848 152 V CB 1.493 33.166 31.823 -0.251 0.000 0.990 152 V HN 0.521 nan 8.190 nan 0.000 0.430 153 R N 3.220 123.481 120.500 -0.398 0.000 2.670 153 R HA 0.547 4.888 4.340 0.002 0.000 0.289 153 R C -1.437 174.517 176.300 -0.576 0.000 0.965 153 R CA -0.712 55.169 56.100 -0.364 0.000 0.899 153 R CB 1.934 32.132 30.300 -0.169 0.000 1.173 153 R HN 0.630 nan 8.270 nan 0.000 0.456 154 Y N 0.682 120.893 120.300 -0.147 0.000 2.331 154 Y HA 0.336 4.887 4.550 0.002 0.000 0.338 154 Y C 0.591 176.328 175.900 -0.271 0.000 0.992 154 Y CA -0.876 57.085 58.100 -0.231 0.000 1.121 154 Y CB 1.826 40.167 38.460 -0.198 0.000 1.184 154 Y HN 0.127 nan 8.280 nan 0.000 0.469 155 V N 2.792 122.566 119.914 -0.234 0.000 2.785 155 V HA 0.174 4.295 4.120 0.002 0.000 0.300 155 V C 1.204 177.109 176.094 -0.314 0.000 1.062 155 V CA 0.278 62.406 62.300 -0.286 0.000 1.029 155 V CB 1.393 32.999 31.823 -0.363 0.000 1.024 155 V HN 1.117 nan 8.190 nan 0.000 0.477 156 G N 2.199 110.873 108.800 -0.210 0.000 2.442 156 G HA2 -0.124 3.837 3.960 0.002 0.000 0.219 156 G HA3 -0.124 3.837 3.960 0.002 0.000 0.219 156 G C 0.522 175.233 174.900 -0.314 0.000 1.141 156 G CA 1.168 46.165 45.100 -0.172 0.000 0.763 156 G HN 0.757 nan 8.290 nan 0.000 0.554 157 E N -2.437 117.565 120.200 -0.330 0.000 2.415 157 E HA 0.367 4.718 4.350 0.002 0.000 0.255 157 E C -0.219 176.201 176.600 -0.300 0.000 0.936 157 E CA -1.004 55.167 56.400 -0.380 0.000 0.876 157 E CB 0.076 29.805 29.700 0.048 0.000 1.696 157 E HN 0.075 nan 8.360 nan 0.000 0.435 158 W N -0.449 120.882 121.300 0.051 0.000 3.077 158 W HA 0.126 4.786 4.660 0.001 0.000 0.266 158 W C 1.525 178.079 176.519 0.058 0.000 1.300 158 W CA 0.835 58.186 57.345 0.009 0.000 1.586 158 W CB 0.530 30.001 29.460 0.018 0.000 1.103 158 W HN 0.493 nan 8.180 nan 0.000 0.652 159 T N -4.279 110.480 114.554 0.342 0.000 3.044 159 T HA 0.047 4.398 4.350 0.002 0.000 0.260 159 T C 0.391 175.230 174.700 0.231 0.000 1.019 159 T CA -0.198 62.066 62.100 0.274 0.000 0.921 159 T CB -0.039 68.968 68.868 0.231 0.000 1.053 159 T HN -0.208 nan 8.240 nan 0.000 0.533 160 D N 1.997 122.523 120.400 0.210 0.000 2.608 160 D HA 0.468 5.109 4.640 0.002 0.000 0.224 160 D C 1.493 177.810 176.300 0.029 0.000 1.123 160 D CA -0.119 53.933 54.000 0.087 0.000 1.030 160 D CB 0.421 41.226 40.800 0.008 0.000 1.093 160 D HN 0.380 nan 8.370 nan 0.000 0.497 161 A N 2.589 125.457 122.820 0.081 0.000 1.978 161 A HA -0.228 4.093 4.320 0.002 0.000 0.220 161 A C 1.922 179.468 177.584 -0.062 0.000 1.170 161 A CA 1.325 53.379 52.037 0.028 0.000 0.636 161 A CB -0.109 18.930 19.000 0.064 0.000 0.810 161 A HN 0.431 nan 8.150 nan 0.000 0.448 162 D N -0.359 120.018 120.400 -0.039 0.000 2.081 162 D HA -0.187 4.454 4.640 0.002 0.000 0.194 162 D C 1.970 178.218 176.300 -0.088 0.000 0.986 162 D CA 1.750 55.721 54.000 -0.049 0.000 0.837 162 D CB -0.242 40.542 40.800 -0.026 0.000 0.985 162 D HN 0.431 nan 8.370 nan 0.000 0.448 163 K N -0.173 120.166 120.400 -0.102 0.000 2.044 163 K HA -0.176 4.145 4.320 0.002 0.000 0.210 163 K C 2.046 178.521 176.600 -0.208 0.000 1.049 163 K CA 1.485 57.693 56.287 -0.132 0.000 0.927 163 K CB -0.320 32.102 32.500 -0.130 0.000 0.713 163 K HN 0.135 nan 8.250 nan 0.000 0.443 164 A N 1.106 123.724 122.820 -0.337 0.000 1.948 164 A HA -0.171 4.150 4.320 0.002 0.000 0.220 164 A C 2.110 179.511 177.584 -0.306 0.000 1.177 164 A CA 1.472 53.187 52.037 -0.537 0.000 0.636 164 A CB -0.576 17.785 19.000 -1.065 0.000 0.815 164 A HN 0.356 nan 8.150 nan 0.000 0.449 165 L N -1.013 120.094 121.223 -0.194 0.000 2.109 165 L HA -0.166 4.175 4.340 0.002 0.000 0.207 165 L C 2.594 179.449 176.870 -0.024 0.000 1.086 165 L CA 1.396 56.189 54.840 -0.078 0.000 0.760 165 L CB -0.463 41.561 42.059 -0.059 0.000 0.910 165 L HN 0.481 nan 8.230 nan 0.000 0.437 166 E N 0.179 120.337 120.200 -0.070 0.000 2.051 166 E HA -0.235 4.116 4.350 0.002 0.000 0.192 166 E C 2.291 178.849 176.600 -0.070 0.000 0.991 166 E CA 1.165 57.526 56.400 -0.066 0.000 0.799 166 E CB -0.182 29.476 29.700 -0.070 0.000 0.748 166 E HN 0.434 nan 8.360 nan 0.000 0.449 167 L N 0.325 121.496 121.223 -0.087 0.000 2.079 167 L HA -0.190 4.151 4.340 0.002 0.000 0.210 167 L C 2.468 179.331 176.870 -0.011 0.000 1.081 167 L CA 0.853 55.650 54.840 -0.072 0.000 0.752 167 L CB -0.487 41.497 42.059 -0.126 0.000 0.896 167 L HN 0.153 nan 8.230 nan 0.000 0.433 168 F N 1.170 121.010 119.950 -0.184 0.000 2.069 168 F HA -0.266 4.262 4.527 0.002 0.000 0.298 168 F C 2.572 178.272 175.800 -0.167 0.000 1.113 168 F CA 1.758 59.615 58.000 -0.238 0.000 1.214 168 F CB -0.562 38.214 39.000 -0.373 0.000 0.978 168 F HN 0.018 nan 8.300 nan 0.000 0.474 169 Q N 0.319 119.920 119.800 -0.332 0.000 2.014 169 Q HA -0.252 4.089 4.340 0.002 0.000 0.207 169 Q C 2.283 178.113 176.000 -0.283 0.000 0.993 169 Q CA 2.400 57.968 55.803 -0.392 0.000 0.850 169 Q CB -0.448 28.180 28.738 -0.185 0.000 0.916 169 Q HN 0.532 nan 8.270 nan 0.000 0.417 170 E N 0.195 120.298 120.200 -0.162 0.000 2.068 170 E HA -0.254 4.097 4.350 0.002 0.000 0.207 170 E C 1.933 178.461 176.600 -0.119 0.000 1.032 170 E CA 1.478 57.812 56.400 -0.109 0.000 0.839 170 E CB -0.283 29.379 29.700 -0.063 0.000 0.758 170 E HN 0.345 nan 8.360 nan 0.000 0.457 171 L N 0.614 121.778 121.223 -0.097 0.000 2.362 171 L HA -0.192 4.149 4.340 0.002 0.000 0.219 171 L C 2.567 179.344 176.870 -0.156 0.000 1.134 171 L CA 0.506 55.273 54.840 -0.120 0.000 0.807 171 L CB -0.241 41.838 42.059 0.035 0.000 0.927 171 L HN 0.163 nan 8.230 nan 0.000 0.447 172 Q N 1.327 120.992 119.800 -0.225 0.000 2.016 172 Q HA -0.169 4.172 4.340 0.002 0.000 0.200 172 Q C 1.459 177.341 176.000 -0.197 0.000 0.978 172 Q CA 1.567 57.203 55.803 -0.278 0.000 0.833 172 Q CB 0.011 28.431 28.738 -0.531 0.000 0.895 172 Q HN 0.284 nan 8.270 nan 0.000 0.427 173 K N 0.405 120.697 120.400 -0.180 0.000 2.773 173 K HA -0.069 4.252 4.320 0.002 0.000 0.222 173 K C 0.163 176.690 176.600 -0.121 0.000 0.985 173 K CA 0.533 56.742 56.287 -0.130 0.000 1.126 173 K CB 0.006 32.444 32.500 -0.104 0.000 0.919 173 K HN 0.188 nan 8.250 nan 0.000 0.487 174 E N 0.320 120.416 120.200 -0.174 0.000 2.862 174 E HA -0.002 4.349 4.350 0.002 0.000 0.204 174 E C -0.717 175.729 176.600 -0.258 0.000 0.966 174 E CA 0.008 56.286 56.400 -0.204 0.000 1.257 174 E CB 0.381 29.893 29.700 -0.313 0.000 1.053 174 E HN 0.069 nan 8.360 nan 0.000 0.487 175 Q N -1.055 118.630 119.800 -0.192 0.000 2.475 175 Q HA -0.140 4.201 4.340 0.002 0.000 0.280 175 Q C -0.594 175.275 176.000 -0.219 0.000 1.234 175 Q CA 0.969 56.678 55.803 -0.157 0.000 0.873 175 Q CB -2.705 25.973 28.738 -0.100 0.000 1.256 175 Q HN 0.224 nan 8.270 nan 0.000 0.475 176 V N 1.488 121.217 119.914 -0.309 0.000 2.509 176 V HA 0.261 4.382 4.120 0.002 0.000 0.284 176 V C 1.167 177.077 176.094 -0.307 0.000 1.047 176 V CA 0.424 62.453 62.300 -0.451 0.000 0.952 176 V CB 1.608 32.996 31.823 -0.726 0.000 0.988 176 V HN 0.339 nan 8.190 nan 0.000 0.469 177 D N 2.014 122.246 120.400 -0.281 0.000 2.520 177 D HA 0.120 4.761 4.640 0.002 0.000 0.223 177 D C -0.189 176.134 176.300 0.039 0.000 1.186 177 D CA 0.049 54.025 54.000 -0.041 0.000 0.821 177 D CB 0.707 41.489 40.800 -0.030 0.000 1.072 177 D HN 0.285 nan 8.370 nan 0.000 0.518 178 V N 1.181 120.994 119.914 -0.170 0.000 2.525 178 V HA 0.489 4.610 4.120 0.002 0.000 0.299 178 V C -1.227 174.812 176.094 -0.091 0.000 1.034 178 V CA -0.769 61.590 62.300 0.097 0.000 0.863 178 V CB 1.375 33.287 31.823 0.149 0.000 0.999 178 V HN -0.084 nan 8.190 nan 0.000 0.423 179 F N 3.606 123.680 119.950 0.207 0.000 2.522 179 F HA 0.586 5.114 4.527 0.002 0.000 0.324 179 F C -0.543 175.352 175.800 0.157 0.000 1.077 179 F CA -0.915 57.174 58.000 0.149 0.000 0.944 179 F CB 1.769 40.828 39.000 0.098 0.000 1.175 179 F HN 0.483 nan 8.300 nan 0.000 0.468 180 Y N 5.099 125.399 120.300 -0.000 0.000 2.805 180 Y HA 0.436 4.987 4.550 0.002 0.000 0.339 180 Y C -2.671 173.135 175.900 -0.157 0.000 1.012 180 Y CA -3.816 54.168 58.100 -0.193 0.000 1.262 180 Y CB 0.946 38.881 38.460 -0.874 0.000 1.100 180 Y HN 0.218 nan 8.280 nan 0.000 0.559 181 P HA 0.246 nan 4.420 nan 0.000 0.251 181 P C -0.369 176.723 177.300 -0.346 0.000 1.718 181 P CA -0.025 62.997 63.100 -0.130 0.000 1.119 181 P CB 0.403 32.063 31.700 -0.067 0.000 1.762 182 A N 2.942 125.263 122.820 -0.831 0.000 3.077 182 A HA 0.525 4.846 4.320 0.002 0.000 0.255 182 A C 0.879 177.741 177.584 -1.203 0.000 1.728 182 A CA -0.238 50.853 52.037 -1.576 0.000 1.383 182 A CB -0.961 17.179 19.000 -1.433 0.000 1.097 182 A HN 0.475 nan 8.150 nan 0.000 0.634 183 G N -0.082 108.082 108.800 -1.060 0.000 2.618 183 G HA2 0.392 4.353 3.960 0.002 0.000 0.280 183 G HA3 0.392 4.353 3.960 0.002 0.000 0.280 183 G C -0.056 174.440 174.900 -0.675 0.000 1.458 183 G CA -0.385 44.256 45.100 -0.765 0.000 1.224 183 G HN 0.244 nan 8.290 nan 0.000 0.576 184 D N 2.194 122.477 120.400 -0.195 0.000 2.106 184 D HA -0.175 4.466 4.640 0.002 0.000 0.191 184 D C 2.509 178.545 176.300 -0.440 0.000 0.997 184 D CA 1.969 55.795 54.000 -0.290 0.000 0.834 184 D CB 0.061 40.733 40.800 -0.213 0.000 0.956 184 D HN 0.556 nan 8.370 nan 0.000 0.448 185 G N 0.995 109.663 108.800 -0.221 0.000 2.529 185 G HA2 -0.295 3.666 3.960 0.002 0.000 0.219 185 G HA3 -0.295 3.666 3.960 0.002 0.000 0.219 185 G C 1.359 176.190 174.900 -0.114 0.000 1.177 185 G CA 1.552 46.621 45.100 -0.051 0.000 0.773 185 G HN 0.461 nan 8.290 nan 0.000 0.573 186 Y N -1.437 118.860 120.300 -0.006 0.000 2.458 186 Y HA 0.423 4.974 4.550 0.002 0.000 0.256 186 Y C 1.904 177.734 175.900 -0.117 0.000 1.159 186 Y CA -0.283 57.783 58.100 -0.058 0.000 1.261 186 Y CB -1.019 37.397 38.460 -0.073 0.000 1.119 186 Y HN 0.322 nan 8.280 nan 0.000 0.524 187 H N 1.069 119.950 119.070 -0.315 0.000 2.267 187 H HA -0.204 4.353 4.556 0.002 0.000 0.291 187 H C 1.820 177.066 175.328 -0.138 0.000 1.094 187 H CA 3.329 59.248 56.048 -0.215 0.000 1.227 187 H CB -0.347 29.227 29.762 -0.314 0.000 1.351 187 H HN 0.184 nan 8.280 nan 0.000 0.483 188 V N 0.792 120.611 119.914 -0.158 0.000 2.237 188 V HA -0.202 3.919 4.120 0.002 0.000 0.245 188 V C -0.337 175.662 176.094 -0.159 0.000 1.046 188 V CA 2.286 64.489 62.300 -0.162 0.000 1.007 188 V CB -1.399 30.384 31.823 -0.067 0.000 0.638 188 V HN 0.429 nan 8.190 nan 0.000 0.445 189 P HA -0.191 nan 4.420 nan 0.000 0.219 189 P C 1.882 179.073 177.300 -0.182 0.000 1.158 189 P CA 1.769 64.819 63.100 -0.083 0.000 0.895 189 P CB -0.108 31.582 31.700 -0.016 0.000 0.792 190 V N -1.219 118.556 119.914 -0.231 0.000 2.488 190 V HA -0.141 3.980 4.120 0.002 0.000 0.246 190 V C 2.441 178.207 176.094 -0.546 0.000 1.046 190 V CA 1.337 63.385 62.300 -0.420 0.000 1.053 190 V CB -0.933 30.672 31.823 -0.363 0.000 0.679 190 V HN -0.033 nan 8.190 nan 0.000 0.458 191 V N -0.161 119.481 119.914 -0.453 0.000 2.295 191 V HA -0.282 3.839 4.120 0.002 0.000 0.246 191 V C 2.478 178.391 176.094 -0.302 0.000 1.049 191 V CA 2.259 64.320 62.300 -0.397 0.000 1.024 191 V CB -0.433 31.172 31.823 -0.364 0.000 0.648 191 V HN 0.554 nan 8.190 nan 0.000 0.447 192 E N 0.323 120.378 120.200 -0.241 0.000 2.021 192 E HA -0.255 4.096 4.350 0.002 0.000 0.200 192 E C 2.242 178.724 176.600 -0.196 0.000 1.015 192 E CA 1.878 58.177 56.400 -0.168 0.000 0.824 192 E CB -0.638 28.988 29.700 -0.123 0.000 0.762 192 E HN 0.533 nan 8.360 nan 0.000 0.454 193 A N 0.174 122.834 122.820 -0.266 0.000 1.997 193 A HA -0.239 4.082 4.320 0.002 0.000 0.221 193 A C 2.232 179.637 177.584 -0.300 0.000 1.172 193 A CA 1.748 53.635 52.037 -0.250 0.000 0.645 193 A CB -0.808 18.006 19.000 -0.310 0.000 0.813 193 A HN 0.328 nan 8.150 nan 0.000 0.454 194 I N -1.038 119.208 120.570 -0.540 0.000 2.162 194 I HA -0.218 3.953 4.170 0.002 0.000 0.238 194 I C 2.485 178.538 176.117 -0.108 0.000 1.076 194 I CA 1.640 62.707 61.300 -0.389 0.000 1.353 194 I CB -0.363 37.363 38.000 -0.458 0.000 1.063 194 I HN 0.324 nan 8.210 nan 0.000 0.408 195 K N 0.890 121.231 120.400 -0.099 0.000 2.089 195 K HA -0.328 3.993 4.320 0.002 0.000 0.210 195 K C 1.926 178.516 176.600 -0.016 0.000 1.048 195 K CA 2.308 58.580 56.287 -0.025 0.000 0.926 195 K CB -0.313 32.171 32.500 -0.027 0.000 0.714 195 K HN 0.373 nan 8.250 nan 0.000 0.448 196 D N 0.313 120.693 120.400 -0.033 0.000 2.088 196 D HA -0.209 4.432 4.640 0.002 0.000 0.191 196 D C 1.681 177.986 176.300 0.009 0.000 0.992 196 D CA 1.435 55.428 54.000 -0.012 0.000 0.831 196 D CB -0.111 40.679 40.800 -0.017 0.000 0.973 196 D HN 0.216 nan 8.370 nan 0.000 0.447 197 Q N -0.168 119.657 119.800 0.041 0.000 2.297 197 Q HA -0.044 4.297 4.340 0.002 0.000 0.208 197 Q C 1.626 177.640 176.000 0.024 0.000 0.981 197 Q CA 1.377 57.215 55.803 0.058 0.000 0.876 197 Q CB -0.497 28.334 28.738 0.157 0.000 0.921 197 Q HN 0.667 nan 8.270 nan 0.000 0.446 198 G N 0.808 109.614 108.800 0.010 0.000 2.132 198 G HA2 -0.185 3.776 3.960 0.002 0.000 0.234 198 G HA3 -0.185 3.776 3.960 0.002 0.000 0.234 198 G C -0.176 174.668 174.900 -0.092 0.000 0.989 198 G CA 0.262 45.343 45.100 -0.032 0.000 0.676 198 G HN 0.288 nan 8.290 nan 0.000 0.522 199 D N -0.872 119.525 120.400 -0.005 0.000 2.466 199 D HA 0.632 5.273 4.640 0.002 0.000 0.262 199 D C 0.402 176.741 176.300 0.064 0.000 1.177 199 D CA -0.155 53.847 54.000 0.004 0.000 1.035 199 D CB 0.652 41.637 40.800 0.307 0.000 1.105 199 D HN 0.123 nan 8.370 nan 0.000 0.551 200 F N -0.122 119.952 119.950 0.207 0.000 2.422 200 F HA 0.546 5.074 4.527 0.002 0.000 0.333 200 F C 0.657 176.588 175.800 0.218 0.000 1.095 200 F CA -0.783 57.316 58.000 0.165 0.000 1.038 200 F CB 1.722 40.800 39.000 0.130 0.000 1.156 200 F HN 0.206 nan 8.300 nan 0.000 0.483 201 A N 3.192 126.229 122.820 0.363 0.000 2.435 201 A HA 0.830 5.151 4.320 0.002 0.000 0.296 201 A C -1.399 176.326 177.584 0.235 0.000 1.147 201 A CA -0.710 51.493 52.037 0.276 0.000 0.775 201 A CB 1.531 20.608 19.000 0.128 0.000 1.340 201 A HN 0.516 nan 8.150 nan 0.000 0.427 202 I N 1.542 122.288 120.570 0.294 0.000 2.406 202 I HA 0.375 4.546 4.170 0.002 0.000 0.290 202 I C 1.058 177.416 176.117 0.402 0.000 0.999 202 I CA -0.278 61.198 61.300 0.294 0.000 1.124 202 I CB 0.605 38.779 38.000 0.291 0.000 1.289 202 I HN 0.817 nan 8.210 nan 0.000 0.441 203 G N 5.339 114.307 108.800 0.280 0.000 2.554 203 G HA2 0.095 4.056 3.960 0.002 0.000 0.238 203 G HA3 0.095 4.056 3.960 0.002 0.000 0.238 203 G C -1.295 173.747 174.900 0.237 0.000 1.259 203 G CA 0.120 45.391 45.100 0.286 0.000 0.843 203 G HN 0.523 nan 8.290 nan 0.000 0.582 204 Y N 1.675 121.740 120.300 -0.392 0.000 2.331 204 Y HA 0.373 4.924 4.550 0.002 0.000 0.334 204 Y C 0.926 176.526 175.900 -0.499 0.000 0.960 204 Y CA -0.482 57.332 58.100 -0.477 0.000 1.130 204 Y CB 1.505 39.514 38.460 -0.752 0.000 1.164 204 Y HN 0.593 nan 8.280 nan 0.000 0.458 205 V N 3.099 122.501 119.914 -0.852 0.000 1.453 205 V HA -0.361 3.760 4.120 0.002 0.000 0.040 205 V C 0.638 176.431 176.094 -0.502 0.000 1.460 205 V CA 1.994 63.846 62.300 -0.748 0.000 2.285 205 V CB -1.726 29.607 31.823 -0.817 0.000 1.629 205 V HN 1.109 nan 8.190 nan 0.000 0.876 206 G N -1.616 106.945 108.800 -0.398 0.000 2.574 206 G HA2 0.553 4.514 3.960 0.002 0.000 0.299 206 G HA3 0.553 4.514 3.960 0.002 0.000 0.299 206 G C -0.123 174.666 174.900 -0.185 0.000 1.298 206 G CA 0.349 45.285 45.100 -0.272 0.000 0.952 206 G HN 0.148 nan 8.290 nan 0.000 0.477 207 D N -0.133 120.193 120.400 -0.124 0.000 2.265 207 D HA -0.140 4.501 4.640 0.002 0.000 0.208 207 D C 1.665 177.939 176.300 -0.043 0.000 0.977 207 D CA 1.094 55.050 54.000 -0.073 0.000 0.871 207 D CB 0.252 41.032 40.800 -0.033 0.000 0.925 207 D HN 0.207 nan 8.370 nan 0.000 0.485 208 Q N -1.618 118.162 119.800 -0.035 0.000 2.200 208 Q HA -0.353 3.988 4.340 0.002 0.000 0.207 208 Q C 1.434 177.448 176.000 0.023 0.000 0.763 208 Q CA 1.206 57.018 55.803 0.014 0.000 1.426 208 Q CB -2.002 26.784 28.738 0.080 0.000 1.913 208 Q HN 0.520 nan 8.270 nan 0.000 0.608 209 A N 0.674 123.498 122.820 0.008 0.000 1.858 209 A HA -0.180 4.141 4.320 0.002 0.000 0.216 209 A C 1.715 179.311 177.584 0.019 0.000 1.190 209 A CA 1.670 53.715 52.037 0.013 0.000 0.617 209 A CB -0.319 18.684 19.000 0.006 0.000 0.827 209 A HN 0.407 nan 8.150 nan 0.000 0.443 210 D N -1.066 119.344 120.400 0.018 0.000 2.310 210 D HA -0.038 4.603 4.640 0.002 0.000 0.212 210 D C 0.171 176.484 176.300 0.022 0.000 0.965 210 D CA 0.692 54.704 54.000 0.020 0.000 0.879 210 D CB 0.051 40.863 40.800 0.019 0.000 0.921 210 D HN 0.280 nan 8.370 nan 0.000 0.510 211 L N 0.374 121.610 121.223 0.022 0.000 2.701 211 L HA 0.434 4.775 4.340 0.002 0.000 0.237 211 L C 0.390 177.270 176.870 0.017 0.000 1.204 211 L CA 0.108 54.961 54.840 0.022 0.000 1.109 211 L CB 0.520 42.596 42.059 0.028 0.000 1.409 211 L HN 0.037 nan 8.230 nan 0.000 0.428 212 G N 0.190 109.000 108.800 0.016 0.000 2.403 212 G HA2 0.448 4.409 3.960 0.002 0.000 0.223 212 G HA3 0.448 4.409 3.960 0.002 0.000 0.223 212 G C -0.424 174.491 174.900 0.026 0.000 1.287 212 G CA 0.050 45.159 45.100 0.014 0.000 0.982 212 G HN 0.842 nan 8.290 nan 0.000 0.471 213 G N -1.958 106.865 108.800 0.038 0.000 1.956 213 G HA2 0.579 4.540 3.960 0.002 0.000 0.189 213 G HA3 0.579 4.540 3.960 0.002 0.000 0.189 213 G C 0.707 175.643 174.900 0.060 0.000 1.568 213 G CA 1.506 46.631 45.100 0.042 0.000 1.002 213 G HN 2.593 nan 8.290 nan 0.000 0.653 214 S N 0.243 115.977 115.700 0.057 0.000 2.829 214 S HA -0.301 4.170 4.470 0.002 0.000 0.267 214 S C 1.646 176.321 174.600 0.125 0.000 1.293 214 S CA 3.073 61.316 58.200 0.072 0.000 1.375 214 S CB -1.611 61.644 63.200 0.091 0.000 1.700 214 S HN 1.703 nan 8.310 nan 0.000 0.668 215 T N 1.455 116.094 114.554 0.141 0.000 3.044 215 T HA 0.410 4.761 4.350 0.002 0.000 0.255 215 T C 0.641 175.439 174.700 0.164 0.000 1.073 215 T CA 0.781 63.027 62.100 0.244 0.000 1.125 215 T CB -0.099 68.864 68.868 0.158 0.000 0.908 215 T HN 0.506 nan 8.240 nan 0.000 0.480 216 I N 3.568 124.181 120.570 0.072 0.000 2.260 216 I HA 0.184 4.355 4.170 0.002 0.000 0.297 216 I C 1.314 177.420 176.117 -0.019 0.000 1.143 216 I CA -0.153 61.174 61.300 0.045 0.000 1.271 216 I CB -0.205 37.821 38.000 0.044 0.000 1.461 216 I HN 0.226 nan 8.210 nan 0.000 0.530 217 L N 4.164 125.346 121.223 -0.069 0.000 2.013 217 L HA -0.159 4.182 4.340 0.002 0.000 0.212 217 L C 0.876 177.713 176.870 -0.056 0.000 1.073 217 L CA 1.542 56.307 54.840 -0.126 0.000 0.753 217 L CB -0.542 41.434 42.059 -0.137 0.000 0.890 217 L HN 0.596 nan 8.230 nan 0.000 0.432 218 T N -2.310 112.206 114.554 -0.063 0.000 2.677 218 T HA 0.367 4.718 4.350 0.002 0.000 0.305 218 T C -1.379 173.286 174.700 -0.058 0.000 1.569 218 T CA -0.678 61.323 62.100 -0.165 0.000 0.984 218 T CB 1.938 70.595 68.868 -0.351 0.000 1.629 218 T HN 0.044 nan 8.240 nan 0.000 0.494 219 S N 1.188 116.834 115.700 -0.090 0.000 2.541 219 S HA 0.575 5.046 4.470 0.002 0.000 0.280 219 S C -0.311 174.270 174.600 -0.030 0.000 1.112 219 S CA -1.017 57.174 58.200 -0.015 0.000 0.925 219 S CB 1.584 64.757 63.200 -0.045 0.000 1.067 219 S HN 0.921 nan 8.310 nan 0.000 0.479 220 T N -0.312 114.264 114.554 0.038 0.000 2.992 220 T HA 0.443 4.794 4.350 0.002 0.000 0.299 220 T C 0.019 174.617 174.700 -0.169 0.000 1.027 220 T CA -0.552 61.559 62.100 0.017 0.000 1.001 220 T CB -0.755 68.221 68.868 0.181 0.000 1.005 220 T HN 0.366 nan 8.240 nan 0.000 0.599 221 V N 4.145 123.917 119.914 -0.237 0.000 2.546 221 V HA 0.302 4.423 4.120 0.002 0.000 0.284 221 V C 0.301 176.044 176.094 -0.584 0.000 1.050 221 V CA -0.596 61.449 62.300 -0.426 0.000 0.981 221 V CB 0.965 32.535 31.823 -0.422 0.000 0.990 221 V HN 0.811 nan 8.190 nan 0.000 0.474 222 Q N 3.351 122.721 119.800 -0.717 0.000 2.327 222 Q HA 0.386 4.727 4.340 0.002 0.000 0.270 222 Q C -0.880 174.662 176.000 -0.764 0.000 1.022 222 Q CA -0.555 54.726 55.803 -0.869 0.000 0.773 222 Q CB 1.590 29.597 28.738 -1.219 0.000 1.251 222 Q HN 0.737 nan 8.270 nan 0.000 0.457 223 H N 3.157 122.124 119.070 -0.172 0.000 2.923 223 H HA 0.043 4.600 4.556 0.002 0.000 0.251 223 H C 1.101 176.545 175.328 0.195 0.000 1.741 223 H CA -0.067 55.985 56.048 0.006 0.000 1.387 223 H CB 0.111 29.911 29.762 0.063 0.000 1.740 223 H HN 0.430 nan 8.280 nan 0.000 0.544 224 V N 2.049 122.064 119.914 0.168 0.000 2.343 224 V HA -0.310 3.811 4.120 0.002 0.000 0.247 224 V C 2.112 178.360 176.094 0.257 0.000 1.051 224 V CA 2.191 64.686 62.300 0.326 0.000 1.036 224 V CB -0.160 31.681 31.823 0.030 0.000 0.654 224 V HN 0.671 nan 8.190 nan 0.000 0.451 225 D N 0.105 120.545 120.400 0.067 0.000 2.117 225 D HA -0.216 4.425 4.640 0.002 0.000 0.197 225 D C 1.603 177.966 176.300 0.104 0.000 0.987 225 D CA 1.614 55.610 54.000 -0.007 0.000 0.829 225 D CB -0.631 40.142 40.800 -0.045 0.000 0.961 225 D HN 0.378 nan 8.370 nan 0.000 0.460 226 D N -0.004 120.490 120.400 0.157 0.000 2.097 226 D HA -0.084 4.557 4.640 0.002 0.000 0.197 226 D C 2.104 178.501 176.300 0.162 0.000 0.984 226 D CA 0.381 54.466 54.000 0.142 0.000 0.826 226 D CB -0.497 40.382 40.800 0.133 0.000 0.973 226 D HN 0.127 nan 8.370 nan 0.000 0.460 227 L N -0.118 121.241 121.223 0.227 0.000 2.079 227 L HA -0.199 4.142 4.340 0.002 0.000 0.210 227 L C 1.990 178.921 176.870 0.102 0.000 1.081 227 L CA 1.553 56.454 54.840 0.101 0.000 0.752 227 L CB -0.656 41.451 42.059 0.080 0.000 0.896 227 L HN 0.049 nan 8.230 nan 0.000 0.433 228 Y N -1.371 118.937 120.300 0.014 0.000 2.097 228 Y HA -0.266 4.285 4.550 0.001 0.000 0.282 228 Y C 2.511 178.390 175.900 -0.034 0.000 1.152 228 Y CA 2.078 60.094 58.100 -0.140 0.000 1.136 228 Y CB -0.838 37.415 38.460 -0.345 0.000 0.975 228 Y HN -0.031 nan 8.280 nan 0.000 0.498 229 V N -0.104 119.908 119.914 0.163 0.000 2.255 229 V HA -0.323 3.798 4.120 0.002 0.000 0.247 229 V C 2.358 178.528 176.094 0.127 0.000 1.051 229 V CA 1.761 64.135 62.300 0.124 0.000 1.018 229 V CB -1.125 30.748 31.823 0.083 0.000 0.641 229 V HN 0.396 nan 8.190 nan 0.000 0.445 230 L N 0.404 121.692 121.223 0.109 0.000 1.978 230 L HA -0.202 4.139 4.340 0.002 0.000 0.218 230 L C 2.342 179.286 176.870 0.123 0.000 1.075 230 L CA 2.218 57.120 54.840 0.102 0.000 0.767 230 L CB -0.822 41.288 42.059 0.085 0.000 0.890 230 L HN 0.152 nan 8.230 nan 0.000 0.434 231 V N 0.007 119.998 119.914 0.128 0.000 2.594 231 V HA -0.213 3.908 4.120 0.002 0.000 0.253 231 V C 2.676 178.911 176.094 0.236 0.000 1.069 231 V CA 1.447 63.847 62.300 0.167 0.000 1.082 231 V CB -1.237 30.684 31.823 0.165 0.000 0.680 231 V HN 0.657 nan 8.190 nan 0.000 0.469 232 A N -0.674 122.317 122.820 0.286 0.000 2.123 232 A HA -0.084 4.237 4.320 0.002 0.000 0.214 232 A C 2.282 180.005 177.584 0.231 0.000 1.152 232 A CA 1.324 53.543 52.037 0.304 0.000 0.728 232 A CB -0.228 18.964 19.000 0.320 0.000 0.814 232 A HN 0.508 nan 8.150 nan 0.000 0.464 233 K N -0.322 120.178 120.400 0.167 0.000 2.166 233 K HA 0.029 4.350 4.320 0.002 0.000 0.201 233 K C 2.112 178.768 176.600 0.093 0.000 1.052 233 K CA 0.474 56.828 56.287 0.111 0.000 0.969 233 K CB -0.093 32.460 32.500 0.088 0.000 0.761 233 K HN 0.359 nan 8.250 nan 0.000 0.459 234 R N -0.397 120.169 120.500 0.110 0.000 2.090 234 R HA -0.088 4.253 4.340 0.002 0.000 0.228 234 R C 2.138 178.477 176.300 0.065 0.000 1.110 234 R CA 1.136 57.282 56.100 0.077 0.000 0.973 234 R CB -0.305 30.048 30.300 0.088 0.000 0.869 234 R HN 0.204 nan 8.270 nan 0.000 0.440 235 F N 2.043 121.965 119.950 -0.046 0.000 2.365 235 F HA -0.157 4.371 4.527 0.002 0.000 0.300 235 F C 2.376 178.133 175.800 -0.071 0.000 1.090 235 F CA 1.364 59.299 58.000 -0.107 0.000 1.408 235 F CB -0.036 38.884 39.000 -0.133 0.000 1.060 235 F HN -0.037 nan 8.300 nan 0.000 0.534 236 Q N 0.256 120.009 119.800 -0.080 0.000 2.123 236 Q HA -0.109 4.232 4.340 0.002 0.000 0.196 236 Q C 1.238 177.134 176.000 -0.173 0.000 0.958 236 Q CA 1.222 56.932 55.803 -0.155 0.000 0.841 236 Q CB -0.108 28.626 28.738 -0.006 0.000 0.915 236 Q HN 0.484 nan 8.270 nan 0.000 0.455 237 E N -0.474 119.666 120.200 -0.099 0.000 2.382 237 E HA 0.055 4.406 4.350 0.002 0.000 0.190 237 E C 0.727 177.260 176.600 -0.110 0.000 1.125 237 E CA 0.243 56.594 56.400 -0.081 0.000 0.929 237 E CB -0.060 29.620 29.700 -0.032 0.000 1.053 237 E HN 0.616 nan 8.360 nan 0.000 0.475 238 G N 2.434 111.115 108.800 -0.198 0.000 2.262 238 G HA2 -0.422 3.539 3.960 0.002 0.000 0.269 238 G HA3 -0.422 3.539 3.960 0.002 0.000 0.269 238 G C 0.940 175.767 174.900 -0.121 0.000 0.984 238 G CA 1.080 46.058 45.100 -0.203 0.000 0.649 238 G HN 0.362 nan 8.290 nan 0.000 0.548 239 K N -0.151 120.206 120.400 -0.072 0.000 3.100 239 K HA 0.450 4.771 4.320 0.002 0.000 0.256 239 K C -0.010 176.590 176.600 0.000 0.000 1.146 239 K CA -0.572 55.698 56.287 -0.028 0.000 1.233 239 K CB -0.299 32.195 32.500 -0.010 0.000 1.226 239 K HN 0.263 nan 8.250 nan 0.000 0.442 240 L N 1.448 122.667 121.223 -0.007 0.000 2.276 240 L HA 0.263 4.604 4.340 0.002 0.000 0.286 240 L C -0.279 176.603 176.870 0.019 0.000 1.024 240 L CA -0.189 54.666 54.840 0.025 0.000 0.826 240 L CB 1.035 43.122 42.059 0.046 0.000 1.211 240 L HN 0.158 nan 8.230 nan 0.000 0.422 241 E N 2.027 122.261 120.200 0.056 0.000 2.451 241 E HA 0.273 4.624 4.350 0.002 0.000 0.256 241 E C -0.272 176.408 176.600 0.134 0.000 1.294 241 E CA 0.093 56.539 56.400 0.076 0.000 1.005 241 E CB 0.402 30.142 29.700 0.066 0.000 0.990 241 E HN 0.753 nan 8.360 nan 0.000 0.505 242 S N -1.072 114.710 115.700 0.137 0.000 2.638 242 S HA 0.788 5.259 4.470 0.002 0.000 0.302 242 S C 0.262 174.923 174.600 0.100 0.000 1.096 242 S CA -0.359 57.941 58.200 0.166 0.000 0.953 242 S CB 1.855 65.160 63.200 0.175 0.000 1.107 242 S HN 0.959 nan 8.310 nan 0.000 0.503 243 G N 1.295 110.138 108.800 0.072 0.000 2.660 243 G HA2 -0.144 3.817 3.960 0.002 0.000 0.215 243 G HA3 -0.144 3.817 3.960 0.002 0.000 0.215 243 G C -1.286 173.653 174.900 0.066 0.000 1.345 243 G CA -0.731 44.403 45.100 0.057 0.000 0.877 243 G HN 0.948 nan 8.290 nan 0.000 0.549 244 N N 0.934 119.689 118.700 0.091 0.000 2.411 244 N HA 0.422 5.163 4.740 0.002 0.000 0.259 244 N C 0.197 175.770 175.510 0.105 0.000 1.103 244 N CA 0.031 53.151 53.050 0.115 0.000 0.954 244 N CB 0.906 39.496 38.487 0.172 0.000 1.085 244 N HN 0.553 nan 8.380 nan 0.000 0.485 245 L N 2.308 123.548 121.223 0.029 0.000 2.322 245 L HA 0.460 4.801 4.340 0.002 0.000 0.279 245 L C -0.646 176.111 176.870 -0.188 0.000 1.036 245 L CA -0.900 53.937 54.840 -0.006 0.000 0.807 245 L CB 0.617 42.717 42.059 0.069 0.000 1.226 245 L HN 0.355 nan 8.230 nan 0.000 0.433 246 Y N 1.247 121.453 120.300 -0.156 0.000 2.364 246 Y HA 0.513 5.064 4.550 0.002 0.000 0.340 246 Y C -0.634 175.090 175.900 -0.294 0.000 0.975 246 Y CA -0.539 57.527 58.100 -0.058 0.000 1.089 246 Y CB 1.648 40.102 38.460 -0.010 0.000 1.192 246 Y HN 0.270 nan 8.280 nan 0.000 0.454 247 Y N 1.483 121.817 120.300 0.058 0.000 2.429 247 Y HA 0.537 5.088 4.550 0.002 0.000 0.342 247 Y C -0.005 176.022 175.900 0.212 0.000 1.004 247 Y CA -1.004 57.129 58.100 0.054 0.000 1.075 247 Y CB 1.803 40.162 38.460 -0.168 0.000 1.214 247 Y HN 0.589 nan 8.280 nan 0.000 0.455 248 D N -0.163 120.472 120.400 0.391 0.000 3.057 248 D HA 0.255 4.896 4.640 0.002 0.000 0.328 248 D C 0.473 177.025 176.300 0.421 0.000 1.317 248 D CA -0.631 53.631 54.000 0.437 0.000 0.973 248 D CB 0.620 41.725 40.800 0.508 0.000 1.424 248 D HN 0.308 nan 8.370 nan 0.000 0.569 249 F N 0.629 120.827 119.950 0.412 0.000 2.202 249 F HA -0.172 4.357 4.527 0.002 0.000 0.301 249 F C 2.319 178.279 175.800 0.267 0.000 1.082 249 F CA 1.533 59.739 58.000 0.344 0.000 1.313 249 F CB 0.049 39.278 39.000 0.382 0.000 1.024 249 F HN 0.276 nan 8.300 nan 0.000 0.495 250 Q N -0.214 119.852 119.800 0.442 0.000 2.167 250 Q HA -0.152 4.189 4.340 0.002 0.000 0.202 250 Q C 1.176 177.297 176.000 0.202 0.000 0.970 250 Q CA 1.521 57.472 55.803 0.246 0.000 0.855 250 Q CB -0.337 28.488 28.738 0.144 0.000 0.911 250 Q HN 0.306 nan 8.270 nan 0.000 0.438 251 D N -0.614 119.926 120.400 0.233 0.000 2.349 251 D HA 0.119 4.760 4.640 0.002 0.000 0.224 251 D C 0.914 177.351 176.300 0.228 0.000 1.029 251 D CA 0.871 55.002 54.000 0.219 0.000 0.879 251 D CB 0.137 41.102 40.800 0.274 0.000 0.906 251 D HN 0.375 nan 8.370 nan 0.000 0.528 252 G N 0.533 109.471 108.800 0.230 0.000 2.143 252 G HA2 -0.290 3.671 3.960 0.002 0.000 0.249 252 G HA3 -0.290 3.671 3.960 0.002 0.000 0.249 252 G C 0.841 175.851 174.900 0.183 0.000 0.981 252 G CA 0.578 45.788 45.100 0.184 0.000 0.665 252 G HN 0.600 nan 8.290 nan 0.000 0.528 253 V N -3.116 116.970 119.914 0.286 0.000 3.085 253 V HA 0.761 4.882 4.120 0.002 0.000 0.345 253 V C 0.300 176.697 176.094 0.505 0.000 1.397 253 V CA -0.240 62.308 62.300 0.414 0.000 1.165 253 V CB 0.842 32.913 31.823 0.415 0.000 1.153 253 V HN 0.568 nan 8.190 nan 0.000 0.495 254 V N 1.326 121.398 119.914 0.262 0.000 2.733 254 V HA 0.879 5.000 4.120 0.002 0.000 0.306 254 V C -0.129 175.706 176.094 -0.430 0.000 1.084 254 V CA 0.616 62.852 62.300 -0.107 0.000 0.905 254 V CB 2.142 33.834 31.823 -0.217 0.000 1.010 254 V HN 0.771 nan 8.190 nan 0.000 0.424 255 S N 4.598 120.045 115.700 -0.423 0.000 2.800 255 S HA 0.758 5.229 4.470 0.002 0.000 0.293 255 S C -1.543 173.054 174.600 -0.005 0.000 1.209 255 S CA -0.905 57.196 58.200 -0.164 0.000 0.884 255 S CB 1.506 64.820 63.200 0.190 0.000 1.244 255 S HN 0.456 nan 8.310 nan 0.000 0.540 256 L N 0.818 122.130 121.223 0.148 0.000 2.333 256 L HA 0.729 5.070 4.340 0.002 0.000 0.269 256 L C 0.829 177.641 176.870 -0.097 0.000 1.010 256 L CA -0.806 54.047 54.840 0.021 0.000 0.818 256 L CB 1.912 43.971 42.059 -0.000 0.000 1.306 256 L HN 1.061 nan 8.230 nan 0.000 0.430 257 G N 0.370 109.057 108.800 -0.188 0.000 2.562 257 G HA2 0.259 4.220 3.960 0.002 0.000 0.275 257 G HA3 0.259 4.220 3.960 0.002 0.000 0.275 257 G C -0.351 174.388 174.900 -0.269 0.000 1.196 257 G CA -0.475 44.524 45.100 -0.168 0.000 0.908 257 G HN 0.759 nan 8.290 nan 0.000 0.524 258 E N -0.006 120.121 120.200 -0.121 0.000 2.480 258 E HA 0.034 4.385 4.350 0.002 0.000 0.258 258 E C -0.907 175.638 176.600 -0.092 0.000 0.984 258 E CA -0.269 56.099 56.400 -0.053 0.000 0.930 258 E CB 0.144 29.856 29.700 0.021 0.000 0.936 258 E HN 0.210 nan 8.360 nan 0.000 0.466 259 F N 2.545 122.502 119.950 0.012 0.000 2.539 259 F HA 0.010 4.538 4.527 0.002 0.000 0.340 259 F C 1.470 177.257 175.800 -0.022 0.000 1.185 259 F CA 0.050 58.044 58.000 -0.009 0.000 1.333 259 F CB 0.902 39.894 39.000 -0.013 0.000 1.152 259 F HN 0.499 nan 8.300 nan 0.000 0.602 260 S N 0.349 116.134 115.700 0.142 0.000 2.592 260 S HA 0.120 4.591 4.470 0.002 0.000 0.271 260 S C 1.251 175.883 174.600 0.055 0.000 1.326 260 S CA -0.260 57.968 58.200 0.048 0.000 1.024 260 S CB 0.763 63.933 63.200 -0.051 0.000 0.921 260 S HN 0.732 nan 8.310 nan 0.000 0.527 261 S N 3.338 119.061 115.700 0.038 0.000 2.383 261 S HA -0.128 4.343 4.470 0.002 0.000 0.229 261 S C 1.830 176.440 174.600 0.017 0.000 1.030 261 S CA 1.574 59.794 58.200 0.033 0.000 1.002 261 S CB -0.986 62.235 63.200 0.035 0.000 0.829 261 S HN 0.589 nan 8.310 nan 0.000 0.467 262 V N 1.743 121.659 119.914 0.003 0.000 2.324 262 V HA -0.092 4.029 4.120 0.002 0.000 0.250 262 V C 1.478 177.551 176.094 -0.034 0.000 1.060 262 V CA 1.058 63.352 62.300 -0.011 0.000 1.042 262 V CB -0.968 30.809 31.823 -0.076 0.000 0.650 262 V HN 0.462 nan 8.190 nan 0.000 0.450 263 V N 2.219 122.103 119.914 -0.049 0.000 2.529 263 V HA 0.092 4.213 4.120 0.002 0.000 0.292 263 V C -1.948 174.112 176.094 -0.057 0.000 1.028 263 V CA -1.090 61.181 62.300 -0.049 0.000 1.074 263 V CB 0.423 32.242 31.823 -0.006 0.000 0.958 263 V HN 0.357 nan 8.190 nan 0.000 0.481 264 P HA 0.034 nan 4.420 nan 0.000 0.265 264 P C 0.496 177.738 177.300 -0.097 0.000 1.193 264 P CA 0.100 63.168 63.100 -0.054 0.000 0.765 264 P CB 0.453 32.130 31.700 -0.039 0.000 0.823 265 D N 1.817 122.167 120.400 -0.084 0.000 2.354 265 D HA -0.197 4.444 4.640 0.002 0.000 0.216 265 D C 1.546 177.773 176.300 -0.121 0.000 0.970 265 D CA 1.049 54.983 54.000 -0.109 0.000 0.905 265 D CB 0.231 40.990 40.800 -0.067 0.000 0.903 265 D HN 0.549 nan 8.370 nan 0.000 0.508 266 E N -0.737 119.405 120.200 -0.097 0.000 2.102 266 E HA -0.083 4.268 4.350 0.002 0.000 0.190 266 E C 2.073 178.611 176.600 -0.103 0.000 0.971 266 E CA 0.519 56.869 56.400 -0.082 0.000 0.821 266 E CB -0.316 29.353 29.700 -0.051 0.000 0.777 266 E HN 0.121 nan 8.360 nan 0.000 0.460 267 V N 2.033 121.879 119.914 -0.113 0.000 2.324 267 V HA -0.307 3.814 4.120 0.002 0.000 0.250 267 V C 2.573 178.552 176.094 -0.191 0.000 1.060 267 V CA 2.428 64.659 62.300 -0.115 0.000 1.042 267 V CB -0.817 30.945 31.823 -0.102 0.000 0.650 267 V HN 0.245 nan 8.190 nan 0.000 0.450 268 R N 0.227 120.508 120.500 -0.365 0.000 2.109 268 R HA -0.204 4.137 4.340 0.002 0.000 0.227 268 R C 2.320 178.436 176.300 -0.307 0.000 1.132 268 R CA 2.016 57.725 56.100 -0.652 0.000 0.907 268 R CB -0.659 29.145 30.300 -0.827 0.000 0.825 268 R HN 0.598 nan 8.270 nan 0.000 0.432 269 E N 0.855 120.930 120.200 -0.207 0.000 2.172 269 E HA -0.384 3.967 4.350 0.002 0.000 0.213 269 E C 2.147 178.716 176.600 -0.052 0.000 1.051 269 E CA 1.972 58.311 56.400 -0.101 0.000 0.860 269 E CB -0.277 29.380 29.700 -0.071 0.000 0.755 269 E HN 0.400 nan 8.360 nan 0.000 0.462 270 Q N 0.510 120.288 119.800 -0.037 0.000 2.045 270 Q HA -0.217 4.124 4.340 0.002 0.000 0.206 270 Q C 2.238 178.276 176.000 0.064 0.000 0.991 270 Q CA 1.824 57.644 55.803 0.028 0.000 0.851 270 Q CB -0.081 28.683 28.738 0.042 0.000 0.911 270 Q HN 0.366 nan 8.270 nan 0.000 0.418 271 I N -0.070 120.534 120.570 0.056 0.000 2.163 271 I HA -0.239 3.932 4.170 0.002 0.000 0.240 271 I C 2.241 178.347 176.117 -0.018 0.000 1.081 271 I CA 1.482 62.842 61.300 0.099 0.000 1.353 271 I CB -0.686 37.426 38.000 0.185 0.000 1.054 271 I HN 0.261 nan 8.210 nan 0.000 0.407 272 T N 0.249 114.801 114.554 -0.004 0.000 2.760 272 T HA -0.212 4.139 4.350 0.002 0.000 0.269 272 T C 1.388 176.053 174.700 -0.058 0.000 1.047 272 T CA 1.703 63.793 62.100 -0.015 0.000 1.139 272 T CB -0.363 68.506 68.868 0.002 0.000 0.855 272 T HN 0.325 nan 8.240 nan 0.000 0.471 273 D N 0.990 121.370 120.400 -0.034 0.000 2.162 273 D HA 0.161 4.802 4.640 0.002 0.000 0.205 273 D C 2.450 178.734 176.300 -0.027 0.000 0.964 273 D CA 1.036 55.023 54.000 -0.021 0.000 0.847 273 D CB -0.540 40.264 40.800 0.008 0.000 0.988 273 D HN 0.420 nan 8.370 nan 0.000 0.480 274 A N 0.876 123.697 122.820 0.000 0.000 1.902 274 A HA -0.143 4.178 4.320 0.002 0.000 0.217 274 A C 2.333 179.843 177.584 -0.122 0.000 1.181 274 A CA 0.927 53.008 52.037 0.072 0.000 0.623 274 A CB -0.739 18.445 19.000 0.306 0.000 0.818 274 A HN 0.167 nan 8.150 nan 0.000 0.443 275 I N 0.701 120.955 120.570 -0.526 0.000 2.142 275 I HA -0.285 3.886 4.170 0.002 0.000 0.240 275 I C 2.909 178.838 176.117 -0.312 0.000 1.078 275 I CA 1.706 62.487 61.300 -0.865 0.000 1.343 275 I CB -0.310 37.115 38.000 -0.959 0.000 1.046 275 I HN 0.465 nan 8.210 nan 0.000 0.405 276 S N -0.351 115.246 115.700 -0.171 0.000 2.370 276 S HA -0.208 4.263 4.470 0.002 0.000 0.226 276 S C 1.989 176.562 174.600 -0.046 0.000 1.033 276 S CA 1.898 60.058 58.200 -0.067 0.000 1.011 276 S CB -1.092 62.086 63.200 -0.038 0.000 0.852 276 S HN 0.397 nan 8.310 nan 0.000 0.457 277 T N 1.242 115.773 114.554 -0.039 0.000 2.643 277 T HA -0.129 4.222 4.350 0.002 0.000 0.264 277 T C 1.488 176.162 174.700 -0.043 0.000 1.045 277 T CA 1.679 63.765 62.100 -0.024 0.000 1.155 277 T CB -0.702 68.169 68.868 0.005 0.000 0.863 277 T HN 0.561 nan 8.240 nan 0.000 0.420 278 Y N 1.421 121.638 120.300 -0.140 0.000 2.207 278 Y HA -0.138 4.413 4.550 0.002 0.000 0.287 278 Y C 2.024 177.854 175.900 -0.117 0.000 1.156 278 Y CA 1.009 58.999 58.100 -0.184 0.000 1.182 278 Y CB -0.505 37.857 38.460 -0.163 0.000 0.979 278 Y HN 0.207 nan 8.280 nan 0.000 0.521 279 I N -0.151 120.396 120.570 -0.039 0.000 2.286 279 I HA -0.337 3.834 4.170 0.002 0.000 0.248 279 I C 2.114 178.164 176.117 -0.111 0.000 1.115 279 I CA 1.715 62.995 61.300 -0.034 0.000 1.392 279 I CB -0.254 37.778 38.000 0.053 0.000 1.065 279 I HN 0.344 nan 8.210 nan 0.000 0.418 280 Q N -0.649 119.087 119.800 -0.107 0.000 2.178 280 Q HA -0.051 4.290 4.340 0.002 0.000 0.195 280 Q C 2.183 178.101 176.000 -0.136 0.000 0.960 280 Q CA 1.482 57.228 55.803 -0.095 0.000 0.843 280 Q CB -0.095 28.609 28.738 -0.057 0.000 0.927 280 Q HN 0.326 nan 8.270 nan 0.000 0.487 281 T N -0.957 113.505 114.554 -0.154 0.000 2.590 281 T HA 0.032 4.383 4.350 0.002 0.000 0.257 281 T C 1.115 175.658 174.700 -0.261 0.000 1.080 281 T CA 1.610 63.612 62.100 -0.164 0.000 1.180 281 T CB -0.512 68.276 68.868 -0.134 0.000 0.865 281 T HN 0.571 nan 8.240 nan 0.000 0.403 282 G N 0.851 109.391 108.800 -0.432 0.000 2.148 282 G HA2 -0.064 3.897 3.960 0.002 0.000 0.120 282 G HA3 -0.064 3.897 3.960 0.002 0.000 0.120 282 G C -0.374 174.220 174.900 -0.511 0.000 1.034 282 G CA -0.520 44.166 45.100 -0.688 0.000 0.710 282 G HN 0.526 nan 8.290 nan 0.000 0.495 283 Q N -0.833 118.749 119.800 -0.363 0.000 2.421 283 Q HA 0.725 5.066 4.340 0.002 0.000 0.280 283 Q C -0.869 174.964 176.000 -0.277 0.000 1.085 283 Q CA -0.988 54.666 55.803 -0.248 0.000 0.807 283 Q CB 1.889 30.574 28.738 -0.089 0.000 1.405 283 Q HN 0.159 nan 8.270 nan 0.000 0.419 284 F N 0.672 120.701 119.950 0.131 0.000 2.379 284 F HA 0.318 4.846 4.527 0.002 0.000 0.332 284 F C -1.552 174.254 175.800 0.010 0.000 1.096 284 F CA -2.414 55.563 58.000 -0.039 0.000 1.105 284 F CB 0.509 39.134 39.000 -0.626 0.000 1.189 284 F HN 0.368 nan 8.300 nan 0.000 0.515 285 P HA -0.084 nan 4.420 nan 0.000 0.272 285 P C -1.107 176.005 177.300 -0.314 0.000 1.424 285 P CA 1.121 64.048 63.100 -0.288 0.000 0.786 285 P CB -0.994 30.291 31.700 -0.691 0.000 1.661 286 H N 0.000 119.005 119.070 -0.109 0.000 2.539 286 H HA 0.000 4.557 4.556 0.002 0.000 0.296 286 H CA 0.000 56.073 56.048 0.041 0.000 1.023 286 H CB 0.000 29.855 29.762 0.154 0.000 1.292 286 H HN 0.000 nan 8.280 nan 0.000 0.496