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 1xxh_1_A DATA FIRST_RESID 2 DATA SEQUENCE IRLYPEQLRA QLNEGLRAAY LLLGNDPLLL QESQDAVRQV AAAQGFEEHH DATA SEQUENCE TFSIDPNTDW NAIFSLCQAX SLFASRQTLL LLLPENGPNA AINEQLLTLT DATA SEQUENCE GLLHDDLLLI VRGNKLSKAQ ENAAWFTALA NRSVQVTCQT PEQAQLPRWV DATA SEQUENCE AARAKQLNLE LDDAANQVLC YCYEGNLLAL AQALERLSLL WPDGKLTLPR DATA SEQUENCE VEQAVNDAAH FTPFHWVDAL LXGKSKRALH ILQQLRLEGS EPVILLRTLQ DATA SEQUENCE RELLLLVNLK RQSAHTPLRA LFDKHRVWQN RRGXXGEALN RLSQTQLRQA DATA SEQUENCE VQLLTRTELT LKQDYGQSVW AELEGLSLLL CHKPLAD 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.056 176.117 -0.102 0.000 1.063 2 I CA 0.000 61.245 61.300 -0.091 0.000 1.566 2 I CB 0.000 37.947 38.000 -0.088 0.000 1.214 3 R N 5.730 126.181 120.500 -0.082 0.000 2.297 3 R HA 0.836 5.178 4.340 0.003 0.000 0.308 3 R C -1.153 175.069 176.300 -0.129 0.000 1.029 3 R CA -0.605 55.434 56.100 -0.102 0.000 0.929 3 R CB 1.419 31.668 30.300 -0.086 0.000 1.046 3 R HN 0.471 nan 8.270 nan 0.000 0.461 4 L N -0.400 120.718 121.223 -0.176 0.000 2.838 4 L HA 0.490 4.831 4.340 0.003 0.000 0.266 4 L C -1.240 175.480 176.870 -0.250 0.000 1.040 4 L CA -1.270 53.465 54.840 -0.175 0.000 0.906 4 L CB 0.220 42.259 42.059 -0.034 0.000 1.501 4 L HN 0.316 nan 8.230 nan 0.000 0.407 5 Y N -0.321 119.995 120.300 0.026 0.000 2.326 5 Y HA 0.481 5.033 4.550 0.003 0.000 0.324 5 Y C -1.530 174.396 175.900 0.042 0.000 1.291 5 Y CA -1.244 56.877 58.100 0.036 0.000 1.348 5 Y CB 0.295 38.777 38.460 0.036 0.000 1.294 5 Y HN 0.487 nan 8.280 nan 0.000 0.525 6 P HA -0.238 nan 4.420 nan 0.000 0.217 6 P C 0.919 178.295 177.300 0.127 0.000 1.162 6 P CA 2.002 65.190 63.100 0.147 0.000 0.901 6 P CB 0.308 32.099 31.700 0.151 0.000 0.793 7 E N -0.761 119.520 120.200 0.135 0.000 2.171 7 E HA -0.208 4.143 4.350 0.003 0.000 0.197 7 E C 2.036 178.685 176.600 0.081 0.000 0.997 7 E CA 1.232 57.684 56.400 0.086 0.000 0.810 7 E CB -0.753 28.981 29.700 0.057 0.000 0.738 7 E HN 0.432 nan 8.360 nan 0.000 0.467 8 Q N -0.603 119.264 119.800 0.111 0.000 2.424 8 Q HA 0.030 4.372 4.340 0.003 0.000 0.204 8 Q C 1.770 177.815 176.000 0.075 0.000 0.933 8 Q CA -0.085 55.771 55.803 0.087 0.000 0.929 8 Q CB 0.081 28.882 28.738 0.104 0.000 1.037 8 Q HN 0.195 nan 8.270 nan 0.000 0.511 9 L N 0.987 122.261 121.223 0.085 0.000 1.978 9 L HA -0.252 4.090 4.340 0.003 0.000 0.218 9 L C 2.068 178.988 176.870 0.084 0.000 1.075 9 L CA 1.943 56.839 54.840 0.094 0.000 0.767 9 L CB -0.422 41.700 42.059 0.106 0.000 0.890 9 L HN 0.014 nan 8.230 nan 0.000 0.434 10 R N -0.043 120.493 120.500 0.061 0.000 2.117 10 R HA -0.107 4.235 4.340 0.003 0.000 0.243 10 R C 2.249 178.573 176.300 0.041 0.000 1.143 10 R CA 1.615 57.740 56.100 0.042 0.000 0.968 10 R CB -1.197 29.120 30.300 0.027 0.000 0.863 10 R HN 0.633 nan 8.270 nan 0.000 0.444 11 A N 0.016 122.862 122.820 0.043 0.000 1.877 11 A HA -0.196 4.126 4.320 0.003 0.000 0.216 11 A C 2.075 179.685 177.584 0.043 0.000 1.186 11 A CA 1.463 53.522 52.037 0.037 0.000 0.620 11 A CB -0.575 18.447 19.000 0.036 0.000 0.822 11 A HN 0.307 nan 8.150 nan 0.000 0.443 12 Q N -0.566 119.267 119.800 0.055 0.000 2.084 12 Q HA -0.167 4.175 4.340 0.003 0.000 0.202 12 Q C 2.017 178.067 176.000 0.083 0.000 0.978 12 Q CA 1.556 57.396 55.803 0.061 0.000 0.844 12 Q CB -0.524 28.250 28.738 0.060 0.000 0.898 12 Q HN 0.442 nan 8.270 nan 0.000 0.426 13 L N 1.754 123.037 121.223 0.100 0.000 2.051 13 L HA -0.257 4.085 4.340 0.003 0.000 0.214 13 L C 1.850 178.751 176.870 0.052 0.000 1.076 13 L CA 1.988 56.881 54.840 0.088 0.000 0.758 13 L CB -1.102 40.984 42.059 0.045 0.000 0.890 13 L HN 0.264 nan 8.230 nan 0.000 0.433 14 N N 0.022 118.746 118.700 0.040 0.000 2.005 14 N HA -0.238 4.503 4.740 0.003 0.000 0.199 14 N C 1.624 177.153 175.510 0.033 0.000 1.054 14 N CA 1.866 54.934 53.050 0.029 0.000 0.864 14 N CB -0.452 38.050 38.487 0.025 0.000 1.063 14 N HN 0.420 nan 8.380 nan 0.000 0.428 15 E N -0.102 120.118 120.200 0.035 0.000 2.324 15 E HA -0.075 4.277 4.350 0.003 0.000 0.205 15 E C 0.737 177.360 176.600 0.038 0.000 1.031 15 E CA 1.013 57.433 56.400 0.033 0.000 0.836 15 E CB -0.182 29.537 29.700 0.031 0.000 0.742 15 E HN 0.479 nan 8.360 nan 0.000 0.491 16 G N -0.493 108.336 108.800 0.048 0.000 2.352 16 G HA2 0.248 4.210 3.960 0.003 0.000 0.302 16 G HA3 0.248 4.210 3.960 0.003 0.000 0.302 16 G C -2.155 172.790 174.900 0.076 0.000 1.370 16 G CA -1.042 44.090 45.100 0.053 0.000 0.918 16 G HN 0.017 nan 8.290 nan 0.000 0.610 17 L N 0.625 121.890 121.223 0.071 0.000 2.309 17 L HA 0.821 5.162 4.340 0.003 0.000 0.282 17 L C 0.374 177.330 176.870 0.143 0.000 1.036 17 L CA -0.846 54.042 54.840 0.081 0.000 0.806 17 L CB 1.308 43.365 42.059 -0.003 0.000 1.220 17 L HN 0.596 nan 8.230 nan 0.000 0.429 18 R N 2.876 123.557 120.500 0.302 0.000 2.643 18 R HA 0.524 4.866 4.340 0.003 0.000 0.272 18 R C 0.941 177.389 176.300 0.247 0.000 0.995 18 R CA 0.077 56.319 56.100 0.236 0.000 1.032 18 R CB 1.402 31.766 30.300 0.107 0.000 1.126 18 R HN 0.863 nan 8.270 nan 0.000 0.505 19 A N 1.441 124.336 122.820 0.124 0.000 1.929 19 A HA -0.158 4.163 4.320 0.003 0.000 0.221 19 A C 0.717 178.385 177.584 0.140 0.000 1.211 19 A CA 2.357 54.456 52.037 0.102 0.000 0.657 19 A CB -0.200 18.836 19.000 0.061 0.000 0.827 19 A HN 0.742 nan 8.150 nan 0.000 0.462 20 A N -3.472 119.451 122.820 0.170 0.000 2.594 20 A HA 0.626 4.947 4.320 0.003 0.000 0.295 20 A C -1.627 176.113 177.584 0.259 0.000 1.071 20 A CA -0.507 51.664 52.037 0.224 0.000 0.685 20 A CB 0.721 19.803 19.000 0.136 0.000 1.285 20 A HN 0.346 nan 8.150 nan 0.000 0.405 21 Y N 0.946 121.254 120.300 0.013 0.000 2.328 21 Y HA 0.513 5.065 4.550 0.002 0.000 0.333 21 Y C -0.225 175.703 175.900 0.046 0.000 0.958 21 Y CA -0.856 57.253 58.100 0.014 0.000 1.167 21 Y CB 1.742 40.201 38.460 -0.003 0.000 1.151 21 Y HN 0.522 nan 8.280 nan 0.000 0.470 22 L N 5.728 127.004 121.223 0.090 0.000 2.259 22 L HA 0.379 4.721 4.340 0.003 0.000 0.288 22 L C -0.557 176.384 176.870 0.119 0.000 1.051 22 L CA -0.295 54.623 54.840 0.130 0.000 0.824 22 L CB 0.406 42.539 42.059 0.123 0.000 1.206 22 L HN 0.466 nan 8.230 nan 0.000 0.429 23 L N 5.980 127.283 121.223 0.134 0.000 2.288 23 L HA 0.427 4.769 4.340 0.003 0.000 0.283 23 L C -0.373 176.562 176.870 0.108 0.000 1.072 23 L CA -0.120 54.786 54.840 0.110 0.000 0.862 23 L CB 0.340 42.461 42.059 0.103 0.000 1.245 23 L HN 0.504 nan 8.230 nan 0.000 0.432 24 L N 3.241 124.523 121.223 0.099 0.000 2.322 24 L HA 0.931 5.273 4.340 0.003 0.000 0.281 24 L C 0.484 177.394 176.870 0.067 0.000 1.014 24 L CA -0.429 54.468 54.840 0.096 0.000 0.815 24 L CB 1.800 43.925 42.059 0.112 0.000 1.247 24 L HN 0.703 nan 8.230 nan 0.000 0.421 25 G N 2.188 111.025 108.800 0.061 0.000 2.341 25 G HA2 -0.004 3.958 3.960 0.003 0.000 0.293 25 G HA3 -0.004 3.958 3.960 0.003 0.000 0.293 25 G C -0.660 174.263 174.900 0.039 0.000 1.298 25 G CA -0.152 44.975 45.100 0.045 0.000 0.868 25 G HN 0.662 nan 8.290 nan 0.000 0.540 26 N N -0.860 117.854 118.700 0.023 0.000 2.227 26 N HA 0.166 4.908 4.740 0.003 0.000 0.196 26 N C 0.202 175.713 175.510 0.002 0.000 1.142 26 N CA 0.667 53.726 53.050 0.014 0.000 0.887 26 N CB 0.602 39.092 38.487 0.005 0.000 1.022 26 N HN 0.589 nan 8.380 nan 0.000 0.500 27 D N 1.321 121.719 120.400 -0.003 0.000 2.401 27 D HA 0.130 4.772 4.640 0.003 0.000 0.254 27 D C -1.511 174.793 176.300 0.007 0.000 1.192 27 D CA -1.717 52.273 54.000 -0.018 0.000 0.885 27 D CB 1.238 42.024 40.800 -0.023 0.000 1.147 27 D HN -0.027 nan 8.370 nan 0.000 0.478 28 P HA -0.149 nan 4.420 nan 0.000 0.214 28 P C 1.571 178.892 177.300 0.034 0.000 1.163 28 P CA 1.376 64.486 63.100 0.016 0.000 0.889 28 P CB -0.101 31.604 31.700 0.007 0.000 0.790 29 L N -3.403 117.849 121.223 0.049 0.000 2.109 29 L HA -0.055 4.286 4.340 0.003 0.000 0.207 29 L C 2.255 179.182 176.870 0.095 0.000 1.086 29 L CA 1.529 56.418 54.840 0.082 0.000 0.760 29 L CB -1.460 40.678 42.059 0.131 0.000 0.910 29 L HN -0.124 nan 8.230 nan 0.000 0.437 30 L N 0.108 121.397 121.223 0.110 0.000 2.012 30 L HA -0.222 4.120 4.340 0.003 0.000 0.210 30 L C 2.836 179.756 176.870 0.083 0.000 1.073 30 L CA 1.553 56.462 54.840 0.114 0.000 0.748 30 L CB -0.593 41.541 42.059 0.125 0.000 0.891 30 L HN 0.368 nan 8.230 nan 0.000 0.431 31 L N -1.047 120.217 121.223 0.068 0.000 1.990 31 L HA -0.283 4.059 4.340 0.003 0.000 0.213 31 L C 2.879 179.778 176.870 0.048 0.000 1.072 31 L CA 1.366 56.242 54.840 0.059 0.000 0.755 31 L CB -0.757 41.333 42.059 0.050 0.000 0.889 31 L HN 0.379 nan 8.230 nan 0.000 0.432 32 Q N 0.298 120.123 119.800 0.042 0.000 1.956 32 Q HA -0.246 4.095 4.340 0.003 0.000 0.208 32 Q C 2.083 178.099 176.000 0.026 0.000 0.998 32 Q CA 1.928 57.748 55.803 0.027 0.000 0.855 32 Q CB -0.441 28.313 28.738 0.028 0.000 0.928 32 Q HN 0.563 nan 8.270 nan 0.000 0.418 33 E N 0.231 120.455 120.200 0.040 0.000 2.068 33 E HA -0.202 4.150 4.350 0.003 0.000 0.207 33 E C 2.128 178.748 176.600 0.032 0.000 1.032 33 E CA 1.711 58.133 56.400 0.037 0.000 0.839 33 E CB -0.184 29.550 29.700 0.056 0.000 0.758 33 E HN 0.221 nan 8.360 nan 0.000 0.457 34 S N 0.807 116.537 115.700 0.050 0.000 2.370 34 S HA -0.275 4.197 4.470 0.003 0.000 0.226 34 S C 1.997 176.616 174.600 0.033 0.000 1.033 34 S CA 1.551 59.785 58.200 0.057 0.000 1.011 34 S CB -0.311 62.939 63.200 0.083 0.000 0.852 34 S HN 0.305 nan 8.310 nan 0.000 0.457 35 Q N 1.311 121.125 119.800 0.023 0.000 1.975 35 Q HA -0.221 4.120 4.340 0.003 0.000 0.205 35 Q C 1.264 177.235 176.000 -0.047 0.000 0.990 35 Q CA 1.992 57.791 55.803 -0.006 0.000 0.845 35 Q CB -0.276 28.460 28.738 -0.003 0.000 0.913 35 Q HN 0.390 nan 8.270 nan 0.000 0.420 36 D N 0.247 120.621 120.400 -0.042 0.000 2.221 36 D HA -0.155 4.487 4.640 0.003 0.000 0.204 36 D C 1.658 177.922 176.300 -0.060 0.000 0.982 36 D CA 1.216 55.179 54.000 -0.061 0.000 0.857 36 D CB -0.301 40.474 40.800 -0.042 0.000 0.934 36 D HN 0.456 nan 8.370 nan 0.000 0.475 37 A N 0.583 123.379 122.820 -0.040 0.000 1.969 37 A HA -0.094 4.227 4.320 0.003 0.000 0.218 37 A C 2.479 180.016 177.584 -0.078 0.000 1.169 37 A CA 0.960 52.975 52.037 -0.036 0.000 0.635 37 A CB -0.482 18.517 19.000 -0.003 0.000 0.810 37 A HN 0.153 nan 8.150 nan 0.000 0.445 38 V N 0.020 119.864 119.914 -0.116 0.000 2.239 38 V HA -0.240 3.882 4.120 0.003 0.000 0.242 38 V C 2.533 178.492 176.094 -0.226 0.000 1.038 38 V CA 2.056 64.213 62.300 -0.238 0.000 1.002 38 V CB -0.941 30.705 31.823 -0.296 0.000 0.641 38 V HN 0.514 nan 8.190 nan 0.000 0.449 39 R N -0.198 120.191 120.500 -0.185 0.000 2.103 39 R HA -0.267 4.075 4.340 0.003 0.000 0.242 39 R C 2.410 178.654 176.300 -0.094 0.000 1.142 39 R CA 1.897 57.904 56.100 -0.156 0.000 0.960 39 R CB -0.474 29.682 30.300 -0.239 0.000 0.858 39 R HN 0.578 nan 8.270 nan 0.000 0.439 40 Q N 0.160 119.908 119.800 -0.087 0.000 2.248 40 Q HA -0.161 4.180 4.340 0.003 0.000 0.208 40 Q C 1.679 177.657 176.000 -0.038 0.000 0.984 40 Q CA 1.386 57.160 55.803 -0.048 0.000 0.875 40 Q CB 0.197 28.909 28.738 -0.043 0.000 0.910 40 Q HN 0.225 nan 8.270 nan 0.000 0.433 41 V N -0.990 118.880 119.914 -0.074 0.000 3.590 41 V HA 0.051 4.172 4.120 0.003 0.000 0.265 41 V C 1.549 177.598 176.094 -0.075 0.000 1.239 41 V CA 0.925 63.185 62.300 -0.067 0.000 1.117 41 V CB 0.336 32.103 31.823 -0.092 0.000 0.818 41 V HN 0.308 nan 8.190 nan 0.000 0.451 42 A N 0.624 123.368 122.820 -0.127 0.000 1.850 42 A HA 0.184 4.506 4.320 0.003 0.000 0.212 42 A C 2.357 180.040 177.584 0.165 0.000 1.208 42 A CA 1.341 53.261 52.037 -0.195 0.000 0.609 42 A CB -0.771 17.926 19.000 -0.505 0.000 0.860 42 A HN 0.472 nan 8.150 nan 0.000 0.448 43 A N -0.014 122.911 122.820 0.175 0.000 2.024 43 A HA 0.168 4.489 4.320 0.003 0.000 0.220 43 A C 2.195 179.863 177.584 0.140 0.000 1.164 43 A CA 1.822 53.983 52.037 0.206 0.000 0.643 43 A CB -0.812 18.318 19.000 0.217 0.000 0.806 43 A HN 1.112 nan 8.150 nan 0.000 0.451 44 A N -1.927 120.952 122.820 0.099 0.000 2.239 44 A HA 0.066 4.387 4.320 0.003 0.000 0.209 44 A C 1.937 179.574 177.584 0.089 0.000 1.171 44 A CA 1.083 53.161 52.037 0.069 0.000 0.768 44 A CB -0.157 18.864 19.000 0.035 0.000 0.790 44 A HN 0.512 nan 8.150 nan 0.000 0.478 45 Q N -2.309 117.588 119.800 0.162 0.000 2.652 45 Q HA 0.230 4.571 4.340 0.003 0.000 0.211 45 Q C 1.240 177.314 176.000 0.123 0.000 0.858 45 Q CA 1.383 57.297 55.803 0.185 0.000 0.895 45 Q CB 0.503 29.441 28.738 0.335 0.000 1.194 45 Q HN 0.647 nan 8.270 nan 0.000 0.645 46 G N -0.100 108.790 108.800 0.150 0.000 4.731 46 G HA2 0.111 4.072 3.960 0.003 0.000 0.219 46 G HA3 0.111 4.072 3.960 0.003 0.000 0.219 46 G C -0.814 173.941 174.900 -0.242 0.000 0.668 46 G CA -0.438 44.605 45.100 -0.096 0.000 0.964 46 G HN 0.040 nan 8.290 nan 0.000 0.679 47 F N 2.385 122.286 119.950 -0.082 0.000 2.384 47 F HA 0.458 4.987 4.527 0.003 0.000 0.359 47 F C 1.276 176.905 175.800 -0.286 0.000 1.143 47 F CA -0.685 57.213 58.000 -0.171 0.000 1.216 47 F CB 0.920 39.833 39.000 -0.146 0.000 1.512 47 F HN 0.106 nan 8.300 nan 0.000 0.573 48 E N 1.297 121.412 120.200 -0.142 0.000 2.030 48 E HA -0.045 4.306 4.350 0.003 0.000 0.189 48 E C 0.180 176.589 176.600 -0.320 0.000 0.974 48 E CA 0.431 56.739 56.400 -0.153 0.000 0.807 48 E CB 0.085 29.737 29.700 -0.080 0.000 0.771 48 E HN 0.558 nan 8.360 nan 0.000 0.451 49 E N 1.323 121.363 120.200 -0.266 0.000 2.415 49 E HA 0.016 4.368 4.350 0.003 0.000 0.263 49 E C -0.419 175.931 176.600 -0.416 0.000 0.995 49 E CA 0.493 56.736 56.400 -0.260 0.000 0.915 49 E CB 0.366 29.925 29.700 -0.234 0.000 0.951 49 E HN 0.204 nan 8.360 nan 0.000 0.449 50 H N 1.926 120.977 119.070 -0.032 0.000 2.667 50 H HA 0.352 4.910 4.556 0.003 0.000 0.353 50 H C -0.717 174.699 175.328 0.148 0.000 1.072 50 H CA -0.452 55.610 56.048 0.023 0.000 1.214 50 H CB 1.100 30.888 29.762 0.042 0.000 1.600 50 H HN 0.574 nan 8.280 nan 0.000 0.527 51 H N 0.664 119.848 119.070 0.189 0.000 2.797 51 H HA 0.487 5.045 4.556 0.003 0.000 0.372 51 H C -0.366 174.986 175.328 0.040 0.000 1.168 51 H CA -0.975 55.136 56.048 0.106 0.000 1.163 51 H CB 2.588 32.538 29.762 0.314 0.000 1.778 51 H HN 0.618 nan 8.280 nan 0.000 0.551 52 T N 0.055 114.534 114.554 -0.125 0.000 3.143 52 T HA 0.448 4.800 4.350 0.003 0.000 0.312 52 T C -1.369 173.052 174.700 -0.465 0.000 0.986 52 T CA -0.775 61.241 62.100 -0.140 0.000 1.024 52 T CB 0.100 68.902 68.868 -0.111 0.000 1.030 52 T HN 0.244 nan 8.240 nan 0.000 0.448 53 F N 2.051 121.974 119.950 -0.044 0.000 2.507 53 F HA 0.564 5.093 4.527 0.003 0.000 0.328 53 F C 0.723 176.443 175.800 -0.135 0.000 1.136 53 F CA -0.863 57.061 58.000 -0.127 0.000 0.930 53 F CB 2.140 41.029 39.000 -0.186 0.000 1.166 53 F HN 0.707 nan 8.300 nan 0.000 0.436 54 S N 3.446 119.136 115.700 -0.016 0.000 2.548 54 S HA 0.536 5.008 4.470 0.003 0.000 0.277 54 S C -0.203 174.372 174.600 -0.041 0.000 1.315 54 S CA -0.701 57.487 58.200 -0.019 0.000 1.050 54 S CB 0.741 63.924 63.200 -0.027 0.000 0.918 54 S HN 0.496 nan 8.310 nan 0.000 0.497 55 I N 3.470 124.066 120.570 0.045 0.000 2.294 55 I HA 0.285 4.457 4.170 0.003 0.000 0.295 55 I C -0.443 175.777 176.117 0.173 0.000 1.098 55 I CA -0.047 61.351 61.300 0.164 0.000 1.277 55 I CB 0.072 38.217 38.000 0.242 0.000 1.434 55 I HN 0.554 nan 8.210 nan 0.000 0.498 56 D N 8.337 128.858 120.400 0.200 0.000 2.934 56 D HA 0.218 4.860 4.640 0.003 0.000 0.230 56 D C -1.741 174.710 176.300 0.251 0.000 1.204 56 D CA -1.217 52.881 54.000 0.163 0.000 0.873 56 D CB 2.518 43.371 40.800 0.089 0.000 1.645 56 D HN 0.213 nan 8.370 nan 0.000 0.502 57 P HA -0.191 nan 4.420 nan 0.000 0.221 57 P C 0.574 178.016 177.300 0.236 0.000 1.141 57 P CA 1.070 64.289 63.100 0.198 0.000 0.794 57 P CB 0.498 32.256 31.700 0.096 0.000 0.764 58 N N -0.775 118.038 118.700 0.187 0.000 2.268 58 N HA 0.024 4.765 4.740 0.003 0.000 0.204 58 N C -0.125 175.457 175.510 0.121 0.000 1.124 58 N CA -0.103 53.032 53.050 0.141 0.000 0.838 58 N CB 0.216 38.751 38.487 0.081 0.000 0.994 58 N HN 0.006 nan 8.380 nan 0.000 0.489 59 T N 0.227 114.863 114.554 0.137 0.000 2.748 59 T HA -0.001 4.350 4.350 0.003 0.000 0.304 59 T C -0.140 174.491 174.700 -0.116 0.000 1.041 59 T CA 0.267 62.276 62.100 -0.151 0.000 1.033 59 T CB 0.734 69.178 68.868 -0.706 0.000 0.995 59 T HN 0.018 nan 8.240 nan 0.000 0.536 60 D N 0.410 120.685 120.400 -0.207 0.000 2.639 60 D HA 0.240 4.881 4.640 0.003 0.000 0.233 60 D C 0.118 176.343 176.300 -0.125 0.000 1.161 60 D CA -0.357 53.603 54.000 -0.067 0.000 1.003 60 D CB -0.106 40.678 40.800 -0.026 0.000 1.034 60 D HN 0.531 nan 8.370 nan 0.000 0.514 61 W N 0.696 122.000 121.300 0.007 0.000 2.468 61 W HA -0.047 4.615 4.660 0.002 0.000 0.262 61 W C 1.880 178.409 176.519 0.015 0.000 1.241 61 W CA -0.083 57.251 57.345 -0.018 0.000 1.232 61 W CB -0.241 29.187 29.460 -0.054 0.000 1.124 61 W HN 0.248 nan 8.180 nan 0.000 0.597 62 N N 0.422 119.245 118.700 0.205 0.000 2.216 62 N HA -0.107 4.634 4.740 0.003 0.000 0.183 62 N C 1.869 177.442 175.510 0.104 0.000 1.017 62 N CA 1.619 54.778 53.050 0.183 0.000 0.861 62 N CB -0.799 37.768 38.487 0.132 0.000 0.986 62 N HN 0.159 nan 8.380 nan 0.000 0.428 63 A N 2.080 124.919 122.820 0.033 0.000 1.849 63 A HA -0.163 4.158 4.320 0.003 0.000 0.217 63 A C 2.296 179.801 177.584 -0.132 0.000 1.202 63 A CA 1.295 53.319 52.037 -0.022 0.000 0.629 63 A CB -0.949 18.051 19.000 0.001 0.000 0.834 63 A HN 0.206 nan 8.150 nan 0.000 0.447 64 I N -2.030 118.357 120.570 -0.306 0.000 2.052 64 I HA -0.294 3.878 4.170 0.003 0.000 0.235 64 I C 2.356 178.410 176.117 -0.105 0.000 1.046 64 I CA 2.094 63.084 61.300 -0.517 0.000 1.308 64 I CB -0.731 36.959 38.000 -0.517 0.000 1.031 64 I HN 0.376 nan 8.210 nan 0.000 0.395 65 F N 2.367 122.268 119.950 -0.081 0.000 2.085 65 F HA -0.333 4.195 4.527 0.003 0.000 0.299 65 F C 2.888 178.675 175.800 -0.021 0.000 1.096 65 F CA 1.932 59.928 58.000 -0.007 0.000 1.227 65 F CB -0.785 38.245 39.000 0.050 0.000 0.983 65 F HN 0.217 nan 8.300 nan 0.000 0.482 66 S N -0.618 115.040 115.700 -0.069 0.000 2.489 66 S HA -0.046 4.425 4.470 0.003 0.000 0.228 66 S C 1.967 176.503 174.600 -0.106 0.000 0.995 66 S CA 0.779 58.881 58.200 -0.164 0.000 0.934 66 S CB -0.833 62.325 63.200 -0.070 0.000 0.771 66 S HN 0.456 nan 8.310 nan 0.000 0.522 67 L N 0.119 121.304 121.223 -0.065 0.000 2.395 67 L HA 0.107 4.449 4.340 0.003 0.000 0.218 67 L C 1.767 178.645 176.870 0.013 0.000 1.130 67 L CA 0.388 55.229 54.840 0.001 0.000 0.826 67 L CB -0.338 41.744 42.059 0.038 0.000 0.941 67 L HN 0.458 nan 8.230 nan 0.000 0.451 68 C N -1.696 117.585 119.300 -0.030 0.000 3.230 68 C HA 0.070 4.531 4.460 0.003 0.000 0.300 68 C C 2.474 177.413 174.990 -0.085 0.000 1.292 68 C CA -0.406 58.612 59.018 0.001 0.000 1.707 68 C CB 0.055 27.829 27.740 0.058 0.000 2.181 68 C HN 0.464 nan 8.230 nan 0.000 0.655 69 Q N 1.240 120.933 119.800 -0.179 0.000 2.224 69 Q HA 0.049 4.391 4.340 0.003 0.000 0.203 69 Q C 1.265 177.156 176.000 -0.182 0.000 0.970 69 Q CA 1.001 56.657 55.803 -0.245 0.000 0.865 69 Q CB 0.099 28.619 28.738 -0.364 0.000 0.922 69 Q HN 0.734 nan 8.270 nan 0.000 0.445 73 L N 2.428 123.414 121.223 -0.395 0.000 2.201 73 L HA 0.125 4.466 4.340 0.003 0.000 0.212 73 L C 0.749 177.154 176.870 -0.775 0.000 1.105 73 L CA 1.356 55.794 54.840 -0.669 0.000 0.775 73 L CB -0.301 41.143 42.059 -1.026 0.000 0.913 73 L HN 0.696 nan 8.230 nan 0.000 0.440 74 F N -1.017 118.914 119.950 -0.032 0.000 2.708 74 F HA 0.455 4.984 4.527 0.003 0.000 0.300 74 F C 1.435 177.208 175.800 -0.045 0.000 1.118 74 F CA 0.100 58.079 58.000 -0.035 0.000 1.307 74 F CB -0.192 38.789 39.000 -0.033 0.000 0.986 74 F HN -0.026 nan 8.300 nan 0.000 0.522 75 A N 0.366 123.193 122.820 0.010 0.000 2.822 75 A HA -0.307 4.014 4.320 0.003 0.000 0.279 75 A C 1.224 178.797 177.584 -0.017 0.000 1.356 75 A CA 0.904 52.936 52.037 -0.008 0.000 0.961 75 A CB -2.360 16.631 19.000 -0.015 0.000 0.977 75 A HN 0.580 nan 8.150 nan 0.000 0.650 76 S N -0.328 115.390 115.700 0.029 0.000 2.568 76 S HA 0.518 4.990 4.470 0.003 0.000 0.282 76 S C 0.470 175.029 174.600 -0.067 0.000 1.338 76 S CA 0.290 58.479 58.200 -0.019 0.000 1.045 76 S CB 0.744 63.965 63.200 0.035 0.000 0.873 76 S HN 1.084 nan 8.310 nan 0.000 0.516 77 R N 1.765 122.173 120.500 -0.154 0.000 3.307 77 R HA 0.702 5.044 4.340 0.003 0.000 0.227 77 R C -0.626 175.594 176.300 -0.133 0.000 1.645 77 R CA -1.156 54.842 56.100 -0.170 0.000 1.015 77 R CB 0.556 30.600 30.300 -0.426 0.000 1.832 77 R HN 0.820 nan 8.270 nan 0.000 0.533 78 Q N -0.564 119.208 119.800 -0.047 0.000 2.738 78 Q HA 0.372 4.713 4.340 0.003 0.000 0.301 78 Q C -1.501 174.617 176.000 0.196 0.000 0.901 78 Q CA -1.038 54.757 55.803 -0.013 0.000 0.756 78 Q CB 2.116 30.777 28.738 -0.129 0.000 1.463 78 Q HN 0.523 nan 8.270 nan 0.000 0.432 79 T N 1.819 116.440 114.554 0.112 0.000 3.009 79 T HA 0.327 4.678 4.350 0.003 0.000 0.346 79 T C -1.117 173.698 174.700 0.192 0.000 1.092 79 T CA -0.430 61.776 62.100 0.176 0.000 1.080 79 T CB 0.394 69.452 68.868 0.317 0.000 1.037 79 T HN 0.433 nan 8.240 nan 0.000 0.487 80 L N 4.860 126.195 121.223 0.187 0.000 2.313 80 L HA 0.604 4.945 4.340 0.003 0.000 0.282 80 L C -0.700 176.292 176.870 0.204 0.000 1.092 80 L CA -0.558 54.432 54.840 0.249 0.000 0.831 80 L CB 0.514 42.710 42.059 0.228 0.000 1.159 80 L HN 0.513 nan 8.230 nan 0.000 0.442 81 L N 6.470 127.825 121.223 0.219 0.000 2.337 81 L HA 0.491 4.833 4.340 0.003 0.000 0.269 81 L C -1.240 175.718 176.870 0.147 0.000 1.018 81 L CA -0.300 54.627 54.840 0.145 0.000 0.876 81 L CB 0.806 42.919 42.059 0.091 0.000 1.236 81 L HN 0.478 nan 8.230 nan 0.000 0.436 82 L N 5.494 126.797 121.223 0.134 0.000 2.331 82 L HA 0.328 4.670 4.340 0.003 0.000 0.278 82 L C -0.192 176.726 176.870 0.080 0.000 1.106 82 L CA 0.331 55.239 54.840 0.113 0.000 0.824 82 L CB 0.965 43.073 42.059 0.082 0.000 1.142 82 L HN 0.491 nan 8.230 nan 0.000 0.443 83 L N 4.787 126.049 121.223 0.065 0.000 2.272 83 L HA 0.296 4.638 4.340 0.003 0.000 0.284 83 L C -0.154 176.751 176.870 0.059 0.000 1.045 83 L CA -0.850 54.021 54.840 0.051 0.000 0.842 83 L CB 0.866 42.941 42.059 0.028 0.000 1.224 83 L HN 0.366 nan 8.230 nan 0.000 0.430 84 L N 6.033 127.297 121.223 0.067 0.000 2.483 84 L HA 0.194 4.536 4.340 0.003 0.000 0.275 84 L C -1.730 175.184 176.870 0.074 0.000 1.220 84 L CA -0.763 54.121 54.840 0.074 0.000 0.833 84 L CB -0.097 42.016 42.059 0.090 0.000 1.102 84 L HN 0.292 nan 8.230 nan 0.000 0.490 85 P HA -0.030 nan 4.420 nan 0.000 0.273 85 P C 0.400 177.739 177.300 0.065 0.000 1.258 85 P CA -0.190 62.954 63.100 0.073 0.000 0.802 85 P CB 0.384 32.131 31.700 0.079 0.000 1.040 86 E N 0.175 120.409 120.200 0.057 0.000 2.046 86 E HA -0.219 4.133 4.350 0.003 0.000 0.190 86 E C 1.300 177.932 176.600 0.054 0.000 0.982 86 E CA 1.140 57.571 56.400 0.052 0.000 0.800 86 E CB -0.255 29.473 29.700 0.047 0.000 0.756 86 E HN 0.283 nan 8.360 nan 0.000 0.449 87 N N 0.091 118.824 118.700 0.055 0.000 2.354 87 N HA 0.029 4.770 4.740 0.003 0.000 0.179 87 N C 0.603 176.151 175.510 0.062 0.000 1.021 87 N CA 1.120 54.202 53.050 0.054 0.000 0.887 87 N CB 0.808 39.324 38.487 0.049 0.000 0.974 87 N HN 0.309 nan 8.380 nan 0.000 0.437 88 G N 0.851 109.694 108.800 0.071 0.000 2.570 88 G HA2 -0.130 3.832 3.960 0.003 0.000 0.686 88 G HA3 -0.130 3.832 3.960 0.003 0.000 0.686 88 G C -2.953 171.999 174.900 0.087 0.000 1.257 88 G CA -1.131 44.022 45.100 0.087 0.000 0.846 88 G HN -0.069 nan 8.290 nan 0.000 0.627 89 P HA 0.102 nan 4.420 nan 0.000 0.250 89 P C 0.606 177.959 177.300 0.089 0.000 1.161 89 P CA 0.305 63.462 63.100 0.095 0.000 0.863 89 P CB -0.246 31.554 31.700 0.168 0.000 0.827 90 N N 2.905 121.634 118.700 0.049 0.000 2.267 90 N HA 0.114 4.856 4.740 0.003 0.000 0.269 90 N C 1.366 176.893 175.510 0.029 0.000 1.287 90 N CA 0.093 53.164 53.050 0.035 0.000 0.916 90 N CB -0.518 37.980 38.487 0.018 0.000 1.052 90 N HN 0.186 nan 8.380 nan 0.000 0.496 91 A N -1.301 121.526 122.820 0.012 0.000 1.897 91 A HA 0.167 4.489 4.320 0.003 0.000 0.215 91 A C 2.163 179.736 177.584 -0.019 0.000 1.181 91 A CA 1.617 53.657 52.037 0.006 0.000 0.620 91 A CB -1.502 17.497 19.000 -0.001 0.000 0.821 91 A HN 0.769 nan 8.150 nan 0.000 0.443 92 A N -0.343 122.448 122.820 -0.049 0.000 2.067 92 A HA 0.100 4.421 4.320 0.003 0.000 0.219 92 A C 1.743 179.233 177.584 -0.156 0.000 1.158 92 A CA 1.153 53.130 52.037 -0.101 0.000 0.661 92 A CB -0.497 18.434 19.000 -0.115 0.000 0.801 92 A HN 0.486 nan 8.150 nan 0.000 0.452 93 I N -0.068 120.427 120.570 -0.126 0.000 3.812 93 I HA -0.013 4.158 4.170 0.003 0.000 0.320 93 I C 1.030 177.086 176.117 -0.102 0.000 1.276 93 I CA -0.042 61.150 61.300 -0.180 0.000 1.164 93 I CB -0.210 37.708 38.000 -0.138 0.000 1.009 93 I HN 0.217 nan 8.210 nan 0.000 0.431 94 N N 1.101 119.808 118.700 0.011 0.000 2.446 94 N HA -0.061 4.681 4.740 0.003 0.000 0.179 94 N C 1.422 177.015 175.510 0.138 0.000 1.054 94 N CA 0.914 54.072 53.050 0.180 0.000 0.905 94 N CB 0.318 38.897 38.487 0.154 0.000 0.973 94 N HN 0.527 nan 8.380 nan 0.000 0.448 95 E N 0.766 120.959 120.200 -0.011 0.000 2.110 95 E HA 0.057 4.409 4.350 0.003 0.000 0.193 95 E C 1.558 178.076 176.600 -0.136 0.000 0.950 95 E CA 0.074 56.446 56.400 -0.047 0.000 0.840 95 E CB -0.060 29.587 29.700 -0.088 0.000 0.809 95 E HN 0.220 nan 8.360 nan 0.000 0.465 96 Q N 0.378 120.020 119.800 -0.263 0.000 2.290 96 Q HA -0.220 4.121 4.340 0.003 0.000 0.211 96 Q C 1.739 177.565 176.000 -0.290 0.000 0.991 96 Q CA 1.105 56.664 55.803 -0.406 0.000 0.893 96 Q CB -0.019 28.306 28.738 -0.689 0.000 0.913 96 Q HN 0.146 nan 8.270 nan 0.000 0.428 97 L N -0.530 120.539 121.223 -0.257 0.000 2.357 97 L HA -0.026 4.315 4.340 0.003 0.000 0.211 97 L C 1.825 178.694 176.870 -0.001 0.000 1.075 97 L CA 0.779 55.456 54.840 -0.271 0.000 0.830 97 L CB -0.763 40.777 42.059 -0.864 0.000 0.996 97 L HN 0.274 nan 8.230 nan 0.000 0.467 98 L N -0.457 120.828 121.223 0.102 0.000 2.187 98 L HA -0.210 4.132 4.340 0.003 0.000 0.213 98 L C 1.992 178.925 176.870 0.104 0.000 1.100 98 L CA 1.707 56.657 54.840 0.183 0.000 0.765 98 L CB -0.674 41.474 42.059 0.148 0.000 0.904 98 L HN 0.312 nan 8.230 nan 0.000 0.437 99 T N 0.785 115.356 114.554 0.029 0.000 2.668 99 T HA -0.138 4.213 4.350 0.003 0.000 0.262 99 T C 1.830 176.616 174.700 0.145 0.000 1.045 99 T CA 1.180 63.306 62.100 0.044 0.000 1.152 99 T CB -0.276 68.516 68.868 -0.126 0.000 0.864 99 T HN 0.327 nan 8.240 nan 0.000 0.419 100 L N 1.329 122.633 121.223 0.135 0.000 2.737 100 L HA 0.056 4.397 4.340 0.003 0.000 0.246 100 L C 2.264 179.227 176.870 0.155 0.000 1.153 100 L CA 0.481 55.427 54.840 0.178 0.000 0.920 100 L CB -0.540 41.609 42.059 0.151 0.000 1.090 100 L HN 0.269 nan 8.230 nan 0.000 0.430 101 T N -1.151 113.496 114.554 0.155 0.000 3.037 101 T HA 0.093 4.445 4.350 0.003 0.000 0.251 101 T C 1.480 176.258 174.700 0.129 0.000 1.079 101 T CA 0.871 63.070 62.100 0.166 0.000 1.067 101 T CB 0.226 69.218 68.868 0.206 0.000 0.948 101 T HN 0.473 nan 8.240 nan 0.000 0.496 102 G N 0.614 109.487 108.800 0.122 0.000 3.651 102 G HA2 0.312 4.274 3.960 0.003 0.000 0.279 102 G HA3 0.312 4.274 3.960 0.003 0.000 0.279 102 G C 1.015 175.975 174.900 0.100 0.000 1.024 102 G CA -0.020 45.139 45.100 0.100 0.000 0.813 102 G HN 0.450 nan 8.290 nan 0.000 0.518 103 L N -0.133 121.161 121.223 0.119 0.000 2.286 103 L HA 0.527 4.868 4.340 0.003 0.000 0.203 103 L C 0.928 177.880 176.870 0.136 0.000 1.068 103 L CA 0.183 55.087 54.840 0.107 0.000 0.811 103 L CB -0.805 41.321 42.059 0.113 0.000 0.989 103 L HN -0.006 nan 8.230 nan 0.000 0.467 104 L N 3.098 124.417 121.223 0.161 0.000 2.715 104 L HA 0.014 4.356 4.340 0.003 0.000 0.317 104 L C 0.205 177.213 176.870 0.231 0.000 1.263 104 L CA 1.120 56.075 54.840 0.192 0.000 0.860 104 L CB -0.771 41.364 42.059 0.127 0.000 1.103 104 L HN 0.544 nan 8.230 nan 0.000 0.522 105 H N -0.249 118.857 119.070 0.060 0.000 3.012 105 H HA 0.220 4.778 4.556 0.003 0.000 0.367 105 H C -0.572 174.798 175.328 0.069 0.000 1.211 105 H CA -1.077 55.000 56.048 0.048 0.000 1.139 105 H CB 0.949 30.726 29.762 0.025 0.000 1.838 105 H HN 0.613 nan 8.280 nan 0.000 0.550 106 D N 0.711 121.089 120.400 -0.037 0.000 2.417 106 D HA -0.086 4.555 4.640 0.003 0.000 0.225 106 D C -0.417 175.788 176.300 -0.157 0.000 0.983 106 D CA 1.040 55.005 54.000 -0.057 0.000 0.949 106 D CB -0.022 40.791 40.800 0.022 0.000 0.879 106 D HN 0.414 nan 8.370 nan 0.000 0.520 107 D N 0.142 120.198 120.400 -0.574 0.000 2.957 107 D HA 0.323 4.964 4.640 0.003 0.000 0.352 107 D C -0.190 175.734 176.300 -0.626 0.000 1.352 107 D CA -0.138 53.573 54.000 -0.483 0.000 0.831 107 D CB 0.601 41.327 40.800 -0.123 0.000 1.147 107 D HN 0.017 nan 8.370 nan 0.000 0.467 108 L N 1.193 122.162 121.223 -0.423 0.000 2.572 108 L HA 0.201 4.543 4.340 0.003 0.000 0.249 108 L C -1.317 175.584 176.870 0.052 0.000 1.114 108 L CA -0.225 54.575 54.840 -0.066 0.000 0.933 108 L CB 1.020 43.112 42.059 0.054 0.000 1.131 108 L HN 0.016 nan 8.230 nan 0.000 0.507 109 L N 3.216 124.536 121.223 0.161 0.000 2.361 109 L HA 0.285 4.626 4.340 0.003 0.000 0.278 109 L C -0.513 176.389 176.870 0.054 0.000 1.113 109 L CA -0.327 54.532 54.840 0.032 0.000 0.849 109 L CB 1.085 42.996 42.059 -0.247 0.000 1.155 109 L HN 0.435 nan 8.230 nan 0.000 0.452 110 L N 7.095 128.369 121.223 0.086 0.000 2.289 110 L HA 0.493 4.835 4.340 0.003 0.000 0.285 110 L C -0.598 176.354 176.870 0.135 0.000 1.049 110 L CA 0.217 55.128 54.840 0.118 0.000 0.804 110 L CB 1.117 43.254 42.059 0.131 0.000 1.195 110 L HN 0.439 nan 8.230 nan 0.000 0.428 111 I N 6.256 126.900 120.570 0.125 0.000 2.493 111 I HA 0.294 4.465 4.170 0.003 0.000 0.279 111 I C -0.767 175.427 176.117 0.128 0.000 1.045 111 I CA -0.603 60.778 61.300 0.134 0.000 1.106 111 I CB 1.688 39.736 38.000 0.080 0.000 1.216 111 I HN 0.280 nan 8.210 nan 0.000 0.459 112 V N 5.990 125.992 119.914 0.147 0.000 2.743 112 V HA 0.547 4.669 4.120 0.003 0.000 0.301 112 V C 0.048 176.222 176.094 0.133 0.000 1.057 112 V CA -0.575 61.804 62.300 0.131 0.000 1.006 112 V CB 1.849 33.764 31.823 0.152 0.000 1.024 112 V HN 0.742 nan 8.190 nan 0.000 0.473 113 R N 1.467 122.035 120.500 0.112 0.000 2.522 113 R HA 0.686 5.027 4.340 0.003 0.000 0.283 113 R C -0.537 175.821 176.300 0.096 0.000 1.074 113 R CA 0.101 56.262 56.100 0.102 0.000 0.925 113 R CB 1.926 32.273 30.300 0.078 0.000 1.205 113 R HN 1.038 nan 8.270 nan 0.000 0.436 114 G N 1.837 110.699 108.800 0.102 0.000 2.488 114 G HA2 0.176 4.138 3.960 0.003 0.000 0.301 114 G HA3 0.176 4.138 3.960 0.003 0.000 0.301 114 G C -1.684 173.268 174.900 0.087 0.000 1.339 114 G CA -1.168 43.989 45.100 0.094 0.000 0.803 114 G HN 0.589 nan 8.290 nan 0.000 0.482 115 N N 0.803 119.549 118.700 0.077 0.000 2.503 115 N HA 0.405 5.147 4.740 0.003 0.000 0.267 115 N C 0.569 176.122 175.510 0.071 0.000 1.214 115 N CA -0.505 52.582 53.050 0.063 0.000 0.959 115 N CB 0.855 39.372 38.487 0.051 0.000 1.142 115 N HN 0.871 nan 8.380 nan 0.000 0.455 116 K N 0.430 120.864 120.400 0.056 0.000 2.517 116 K HA -0.109 4.212 4.320 0.003 0.000 0.271 116 K C -0.748 175.879 176.600 0.046 0.000 0.969 116 K CA 0.384 56.700 56.287 0.049 0.000 0.932 116 K CB 0.114 32.628 32.500 0.025 0.000 0.907 116 K HN 0.388 nan 8.250 nan 0.000 0.525 117 L N 1.306 122.539 121.223 0.017 0.000 2.334 117 L HA 0.252 4.594 4.340 0.003 0.000 0.276 117 L C 0.087 176.919 176.870 -0.062 0.000 1.014 117 L CA -1.169 53.664 54.840 -0.013 0.000 0.815 117 L CB 1.959 43.985 42.059 -0.056 0.000 1.268 117 L HN 0.933 nan 8.230 nan 0.000 0.428 118 S N 1.093 116.763 115.700 -0.049 0.000 2.565 118 S HA 0.129 4.600 4.470 0.003 0.000 0.276 118 S C 1.039 175.574 174.600 -0.108 0.000 1.326 118 S CA -0.883 57.283 58.200 -0.057 0.000 1.045 118 S CB 1.203 64.387 63.200 -0.027 0.000 0.918 118 S HN 0.674 nan 8.310 nan 0.000 0.505 119 K N 2.169 122.510 120.400 -0.099 0.000 2.189 119 K HA -0.241 4.081 4.320 0.003 0.000 0.207 119 K C 1.828 178.348 176.600 -0.133 0.000 1.046 119 K CA 1.869 58.083 56.287 -0.122 0.000 0.928 119 K CB -1.707 30.744 32.500 -0.081 0.000 0.720 119 K HN 0.727 nan 8.250 nan 0.000 0.458 120 A N 1.737 124.500 122.820 -0.095 0.000 1.843 120 A HA -0.117 4.205 4.320 0.003 0.000 0.213 120 A C 2.277 179.802 177.584 -0.099 0.000 1.202 120 A CA 1.097 53.086 52.037 -0.079 0.000 0.607 120 A CB -0.561 18.414 19.000 -0.041 0.000 0.847 120 A HN 0.416 nan 8.150 nan 0.000 0.445 121 Q N -0.194 119.560 119.800 -0.078 0.000 2.376 121 Q HA -0.158 4.184 4.340 0.003 0.000 0.211 121 Q C 0.612 176.484 176.000 -0.214 0.000 0.986 121 Q CA 1.218 56.990 55.803 -0.051 0.000 0.886 121 Q CB -0.105 28.646 28.738 0.021 0.000 0.927 121 Q HN 0.692 nan 8.270 nan 0.000 0.457 122 E N 0.079 120.057 120.200 -0.370 0.000 2.311 122 E HA 0.031 4.383 4.350 0.003 0.000 0.198 122 E C -0.076 176.170 176.600 -0.591 0.000 1.115 122 E CA -0.203 55.728 56.400 -0.783 0.000 1.140 122 E CB 0.298 29.498 29.700 -0.833 0.000 1.204 122 E HN 0.348 nan 8.360 nan 0.000 0.446 123 N N -0.517 117.982 118.700 -0.334 0.000 1.952 123 N HA 0.033 4.775 4.740 0.003 0.000 0.228 123 N C -0.088 175.350 175.510 -0.120 0.000 1.398 123 N CA -0.087 52.856 53.050 -0.179 0.000 0.817 123 N CB 0.651 39.065 38.487 -0.121 0.000 1.101 123 N HN -0.019 nan 8.380 nan 0.000 0.498 124 A N 1.611 124.348 122.820 -0.139 0.000 2.496 124 A HA 0.482 4.803 4.320 0.003 0.000 0.278 124 A C 1.700 179.277 177.584 -0.012 0.000 1.137 124 A CA 0.623 52.652 52.037 -0.013 0.000 0.805 124 A CB -0.186 18.896 19.000 0.137 0.000 1.077 124 A HN 0.345 nan 8.150 nan 0.000 0.513 125 A N 4.293 127.144 122.820 0.052 0.000 1.813 125 A HA -0.340 3.982 4.320 0.003 0.000 0.282 125 A C 1.992 179.647 177.584 0.119 0.000 2.939 125 A CA 2.839 54.925 52.037 0.081 0.000 0.824 125 A CB -2.030 17.034 19.000 0.108 0.000 0.815 125 A HN 1.713 nan 8.150 nan 0.000 0.565 126 W N -1.485 119.860 121.300 0.075 0.000 2.332 126 W HA -0.191 4.470 4.660 0.002 0.000 0.321 126 W C 2.039 178.626 176.519 0.114 0.000 1.219 126 W CA 1.552 58.946 57.345 0.082 0.000 1.277 126 W CB -1.543 27.964 29.460 0.077 0.000 1.161 126 W HN 0.437 nan 8.180 nan 0.000 0.476 127 F N 3.356 122.609 119.950 -1.160 0.000 2.065 127 F HA -0.260 4.268 4.527 0.003 0.000 0.298 127 F C 3.082 178.628 175.800 -0.423 0.000 1.112 127 F CA 3.746 61.072 58.000 -1.123 0.000 1.212 127 F CB -1.087 37.098 39.000 -1.358 0.000 0.975 127 F HN 0.009 nan 8.300 nan 0.000 0.476 128 T N -0.275 114.278 114.554 -0.001 0.000 2.848 128 T HA -0.213 4.138 4.350 0.003 0.000 0.269 128 T C 1.852 176.521 174.700 -0.052 0.000 1.081 128 T CA 1.473 63.584 62.100 0.019 0.000 1.125 128 T CB -0.718 68.163 68.868 0.022 0.000 0.848 128 T HN 0.415 nan 8.240 nan 0.000 0.503 129 A N 1.455 124.247 122.820 -0.047 0.000 1.831 129 A HA 0.250 4.571 4.320 0.003 0.000 0.213 129 A C 2.321 179.865 177.584 -0.066 0.000 1.223 129 A CA 1.220 53.249 52.037 -0.013 0.000 0.604 129 A CB -1.015 18.023 19.000 0.064 0.000 0.878 129 A HN 0.530 nan 8.150 nan 0.000 0.450 130 L N 0.110 121.277 121.223 -0.093 0.000 2.270 130 L HA -0.278 4.064 4.340 0.003 0.000 0.217 130 L C 2.745 179.481 176.870 -0.223 0.000 1.107 130 L CA 0.830 55.588 54.840 -0.137 0.000 0.772 130 L CB -0.760 41.199 42.059 -0.168 0.000 0.902 130 L HN 0.457 nan 8.230 nan 0.000 0.439 131 A N -0.121 122.524 122.820 -0.292 0.000 2.225 131 A HA -0.302 4.019 4.320 0.003 0.000 0.222 131 A C 2.070 179.569 177.584 -0.142 0.000 1.170 131 A CA 2.478 54.365 52.037 -0.249 0.000 0.672 131 A CB -0.556 18.360 19.000 -0.139 0.000 0.802 131 A HN 0.593 nan 8.150 nan 0.000 0.481 132 N N -2.024 116.611 118.700 -0.109 0.000 2.594 132 N HA 0.098 4.840 4.740 0.003 0.000 0.237 132 N C 1.705 177.176 175.510 -0.066 0.000 1.057 132 N CA 0.581 53.589 53.050 -0.070 0.000 0.883 132 N CB -0.023 38.440 38.487 -0.040 0.000 1.538 132 N HN 0.392 nan 8.380 nan 0.000 0.451 133 R N 0.747 121.212 120.500 -0.058 0.000 2.055 133 R HA 0.042 4.384 4.340 0.003 0.000 0.228 133 R C 1.261 177.519 176.300 -0.069 0.000 1.143 133 R CA 1.188 57.264 56.100 -0.040 0.000 0.945 133 R CB -0.428 29.867 30.300 -0.009 0.000 0.841 133 R HN 0.294 nan 8.270 nan 0.000 0.429 134 S N -0.089 115.548 115.700 -0.106 0.000 2.629 134 S HA 0.176 4.647 4.470 0.003 0.000 0.250 134 S C 0.283 174.728 174.600 -0.259 0.000 1.318 134 S CA -0.560 57.539 58.200 -0.168 0.000 0.970 134 S CB 0.648 63.748 63.200 -0.166 0.000 0.996 134 S HN 0.014 nan 8.310 nan 0.000 0.563 135 V N 0.713 120.412 119.914 -0.358 0.000 2.950 135 V HA 0.415 4.537 4.120 0.003 0.000 0.295 135 V C -1.063 174.849 176.094 -0.305 0.000 1.297 135 V CA -0.693 61.380 62.300 -0.377 0.000 0.962 135 V CB 1.836 33.315 31.823 -0.573 0.000 1.081 135 V HN 0.970 nan 8.190 nan 0.000 0.432 136 Q N 2.835 122.527 119.800 -0.180 0.000 2.312 136 Q HA 0.773 5.115 4.340 0.003 0.000 0.263 136 Q C -1.853 174.104 176.000 -0.073 0.000 0.995 136 Q CA -0.540 55.214 55.803 -0.082 0.000 0.853 136 Q CB 2.258 30.993 28.738 -0.005 0.000 1.300 136 Q HN 0.576 nan 8.270 nan 0.000 0.448 137 V N 3.830 123.729 119.914 -0.024 0.000 2.304 137 V HA 0.199 4.321 4.120 0.003 0.000 0.278 137 V C -0.308 175.782 176.094 -0.006 0.000 1.018 137 V CA -0.653 61.637 62.300 -0.016 0.000 0.814 137 V CB 1.313 33.161 31.823 0.043 0.000 1.021 137 V HN 0.878 nan 8.190 nan 0.000 0.440 138 T N 4.185 118.696 114.554 -0.073 0.000 2.736 138 T HA 0.003 4.355 4.350 0.003 0.000 0.275 138 T C 0.298 175.018 174.700 0.033 0.000 0.962 138 T CA 0.203 62.272 62.100 -0.051 0.000 1.214 138 T CB -0.407 68.359 68.868 -0.170 0.000 0.904 138 T HN 0.728 nan 8.240 nan 0.000 0.529 139 C N 6.036 125.368 119.300 0.053 0.000 2.439 139 C HA 0.376 4.837 4.460 0.003 0.000 0.298 139 C C 0.264 175.289 174.990 0.058 0.000 1.094 139 C CA -0.970 58.093 59.018 0.075 0.000 1.609 139 C CB -0.962 26.821 27.740 0.072 0.000 1.723 139 C HN 0.699 nan 8.230 nan 0.000 0.423 140 Q N 0.988 120.827 119.800 0.065 0.000 2.353 140 Q HA 0.369 4.711 4.340 0.003 0.000 0.268 140 Q C -0.208 175.795 176.000 0.005 0.000 1.045 140 Q CA -0.096 55.727 55.803 0.033 0.000 0.811 140 Q CB 2.186 30.945 28.738 0.037 0.000 1.305 140 Q HN 0.557 nan 8.270 nan 0.000 0.447 141 T N 5.056 119.581 114.554 -0.048 0.000 2.792 141 T HA 0.101 4.453 4.350 0.003 0.000 0.286 141 T C -1.955 172.683 174.700 -0.103 0.000 0.970 141 T CA -0.591 61.435 62.100 -0.124 0.000 1.187 141 T CB -0.214 68.566 68.868 -0.146 0.000 0.915 141 T HN 0.317 nan 8.240 nan 0.000 0.529 142 P HA 0.082 nan 4.420 nan 0.000 0.266 142 P C 0.065 177.319 177.300 -0.078 0.000 1.193 142 P CA -0.324 62.742 63.100 -0.057 0.000 0.770 142 P CB 0.627 32.318 31.700 -0.015 0.000 0.836 143 E N 1.825 121.997 120.200 -0.047 0.000 2.585 143 E HA -0.007 4.344 4.350 0.003 0.000 0.256 143 E C 1.285 177.843 176.600 -0.069 0.000 1.383 143 E CA -0.145 56.220 56.400 -0.060 0.000 1.029 143 E CB -0.437 29.239 29.700 -0.040 0.000 1.044 143 E HN 0.247 nan 8.360 nan 0.000 0.595 144 Q N -0.308 119.446 119.800 -0.076 0.000 2.234 144 Q HA -0.107 4.235 4.340 0.003 0.000 0.206 144 Q C 1.840 177.801 176.000 -0.065 0.000 0.980 144 Q CA 2.223 57.976 55.803 -0.083 0.000 0.869 144 Q CB -0.533 28.159 28.738 -0.077 0.000 0.912 144 Q HN 0.641 nan 8.270 nan 0.000 0.436 145 A N -0.541 122.254 122.820 -0.041 0.000 1.975 145 A HA -0.095 4.227 4.320 0.003 0.000 0.215 145 A C 1.943 179.517 177.584 -0.016 0.000 1.170 145 A CA 1.233 53.255 52.037 -0.025 0.000 0.656 145 A CB -0.086 18.906 19.000 -0.013 0.000 0.821 145 A HN 0.252 nan 8.150 nan 0.000 0.449 146 Q N -1.226 118.568 119.800 -0.009 0.000 2.396 146 Q HA 0.203 4.545 4.340 0.003 0.000 0.209 146 Q C 1.589 177.613 176.000 0.041 0.000 0.906 146 Q CA 0.258 56.073 55.803 0.020 0.000 0.927 146 Q CB -0.256 28.499 28.738 0.029 0.000 1.069 146 Q HN 0.437 nan 8.270 nan 0.000 0.523 147 L N 1.013 122.228 121.223 -0.013 0.000 2.010 147 L HA -0.149 4.193 4.340 0.003 0.000 0.219 147 L C -1.053 175.834 176.870 0.028 0.000 1.077 147 L CA 2.289 57.106 54.840 -0.039 0.000 0.773 147 L CB -1.084 40.913 42.059 -0.103 0.000 0.892 147 L HN 0.189 nan 8.230 nan 0.000 0.436 148 P HA -0.120 nan 4.420 nan 0.000 0.217 148 P C 1.412 178.752 177.300 0.065 0.000 1.151 148 P CA 0.984 64.092 63.100 0.013 0.000 0.828 148 P CB -0.049 31.627 31.700 -0.040 0.000 0.788 149 R N -0.833 119.705 120.500 0.063 0.000 2.091 149 R HA -0.172 4.170 4.340 0.003 0.000 0.238 149 R C 2.030 178.389 176.300 0.098 0.000 1.136 149 R CA 1.634 57.768 56.100 0.057 0.000 0.959 149 R CB -1.689 28.635 30.300 0.041 0.000 0.856 149 R HN 0.204 nan 8.270 nan 0.000 0.437 150 W N -0.184 121.089 121.300 -0.045 0.000 2.332 150 W HA -0.218 4.443 4.660 0.002 0.000 0.321 150 W C 1.861 178.356 176.519 -0.040 0.000 1.219 150 W CA 2.143 59.464 57.345 -0.040 0.000 1.277 150 W CB -0.435 29.002 29.460 -0.038 0.000 1.161 150 W HN -0.070 nan 8.180 nan 0.000 0.476 151 V N 1.409 121.591 119.914 0.447 0.000 2.453 151 V HA -0.335 3.786 4.120 0.003 0.000 0.252 151 V C 2.331 178.440 176.094 0.025 0.000 1.068 151 V CA 1.998 64.465 62.300 0.278 0.000 1.070 151 V CB -1.899 30.056 31.823 0.220 0.000 0.664 151 V HN 0.412 nan 8.190 nan 0.000 0.461 152 A N -0.103 122.721 122.820 0.007 0.000 1.854 152 A HA 0.066 4.388 4.320 0.003 0.000 0.214 152 A C 2.424 179.948 177.584 -0.100 0.000 1.192 152 A CA 1.721 53.735 52.037 -0.039 0.000 0.611 152 A CB -0.814 18.174 19.000 -0.021 0.000 0.832 152 A HN 0.527 nan 8.150 nan 0.000 0.442 153 A N 0.017 122.753 122.820 -0.140 0.000 1.829 153 A HA -0.184 4.138 4.320 0.003 0.000 0.216 153 A C 2.230 179.650 177.584 -0.274 0.000 1.207 153 A CA 1.685 53.606 52.037 -0.194 0.000 0.622 153 A CB -0.697 18.169 19.000 -0.222 0.000 0.846 153 A HN 0.406 nan 8.150 nan 0.000 0.447 154 R N -0.600 119.611 120.500 -0.482 0.000 2.136 154 R HA -0.273 4.069 4.340 0.003 0.000 0.242 154 R C 2.468 178.592 176.300 -0.294 0.000 1.131 154 R CA 1.799 57.575 56.100 -0.540 0.000 0.937 154 R CB -1.453 28.217 30.300 -1.050 0.000 0.863 154 R HN 0.591 nan 8.270 nan 0.000 0.435 155 A N 1.410 124.098 122.820 -0.219 0.000 1.915 155 A HA -0.299 4.022 4.320 0.003 0.000 0.220 155 A C 2.234 179.756 177.584 -0.103 0.000 1.198 155 A CA 2.323 54.290 52.037 -0.116 0.000 0.647 155 A CB -0.564 18.394 19.000 -0.069 0.000 0.825 155 A HN 0.381 nan 8.150 nan 0.000 0.456 156 K N 0.106 120.439 120.400 -0.112 0.000 2.152 156 K HA -0.221 4.100 4.320 0.003 0.000 0.206 156 K C 2.209 178.755 176.600 -0.090 0.000 1.048 156 K CA 1.766 57.999 56.287 -0.089 0.000 0.933 156 K CB -0.217 32.231 32.500 -0.086 0.000 0.721 156 K HN 0.821 nan 8.250 nan 0.000 0.447 157 Q N -0.234 119.495 119.800 -0.117 0.000 2.389 157 Q HA -0.050 4.291 4.340 0.003 0.000 0.204 157 Q C 1.360 177.312 176.000 -0.080 0.000 0.944 157 Q CA 0.638 56.382 55.803 -0.100 0.000 0.908 157 Q CB 0.025 28.691 28.738 -0.120 0.000 1.002 157 Q HN 0.314 nan 8.270 nan 0.000 0.493 158 L N 1.319 122.494 121.223 -0.081 0.000 2.627 158 L HA 0.097 4.439 4.340 0.003 0.000 0.232 158 L C -0.035 176.812 176.870 -0.038 0.000 1.150 158 L CA -0.270 54.537 54.840 -0.055 0.000 0.917 158 L CB -0.252 41.775 42.059 -0.053 0.000 1.104 158 L HN 0.330 nan 8.230 nan 0.000 0.445 159 N N 0.996 119.670 118.700 -0.043 0.000 2.746 159 N HA -0.194 4.547 4.740 0.003 0.000 0.250 159 N C -1.264 174.229 175.510 -0.028 0.000 1.055 159 N CA 0.453 53.484 53.050 -0.033 0.000 0.699 159 N CB -0.878 37.595 38.487 -0.023 0.000 0.919 159 N HN 0.039 nan 8.380 nan 0.000 0.548 160 L N 1.043 122.245 121.223 -0.035 0.000 2.365 160 L HA 0.408 4.750 4.340 0.003 0.000 0.273 160 L C 0.455 177.301 176.870 -0.040 0.000 1.000 160 L CA -0.434 54.388 54.840 -0.030 0.000 0.819 160 L CB 1.733 43.778 42.059 -0.024 0.000 1.284 160 L HN 0.147 nan 8.230 nan 0.000 0.418 161 E N 4.174 124.347 120.200 -0.045 0.000 2.201 161 E HA 0.195 4.546 4.350 0.003 0.000 0.272 161 E C -0.302 176.267 176.600 -0.052 0.000 1.228 161 E CA -0.167 56.203 56.400 -0.051 0.000 1.305 161 E CB 0.531 30.194 29.700 -0.061 0.000 1.381 161 E HN 0.367 nan 8.360 nan 0.000 0.475 162 L N 2.530 123.730 121.223 -0.038 0.000 2.407 162 L HA 0.129 4.471 4.340 0.003 0.000 0.282 162 L C -0.376 176.480 176.870 -0.023 0.000 1.110 162 L CA -0.366 54.459 54.840 -0.026 0.000 0.863 162 L CB 0.194 42.245 42.059 -0.013 0.000 1.207 162 L HN 0.244 nan 8.230 nan 0.000 0.454 163 D N 2.889 123.273 120.400 -0.026 0.000 2.419 163 D HA -0.072 4.570 4.640 0.003 0.000 0.236 163 D C 1.125 177.423 176.300 -0.004 0.000 1.165 163 D CA 0.100 54.088 54.000 -0.019 0.000 0.882 163 D CB 0.804 41.591 40.800 -0.023 0.000 1.201 163 D HN 0.534 nan 8.370 nan 0.000 0.443 164 D N 1.610 122.009 120.400 -0.002 0.000 2.103 164 D HA -0.280 4.361 4.640 0.003 0.000 0.190 164 D C 1.787 178.099 176.300 0.021 0.000 0.997 164 D CA 1.540 55.544 54.000 0.007 0.000 0.833 164 D CB -0.535 40.269 40.800 0.007 0.000 0.961 164 D HN 0.420 nan 8.370 nan 0.000 0.447 165 A N 1.343 124.178 122.820 0.026 0.000 1.972 165 A HA 0.018 4.340 4.320 0.003 0.000 0.219 165 A C 2.391 180.007 177.584 0.053 0.000 1.169 165 A CA 2.273 54.337 52.037 0.044 0.000 0.635 165 A CB -0.656 18.366 19.000 0.037 0.000 0.810 165 A HN 0.329 nan 8.150 nan 0.000 0.446 166 A N -0.298 122.544 122.820 0.036 0.000 2.067 166 A HA -0.099 4.222 4.320 0.003 0.000 0.217 166 A C 1.995 179.607 177.584 0.047 0.000 1.156 166 A CA 1.376 53.440 52.037 0.044 0.000 0.683 166 A CB -0.505 18.509 19.000 0.023 0.000 0.808 166 A HN 0.585 nan 8.150 nan 0.000 0.455 167 N N 0.116 118.835 118.700 0.032 0.000 2.135 167 N HA -0.158 4.584 4.740 0.003 0.000 0.186 167 N C 1.814 177.333 175.510 0.015 0.000 1.027 167 N CA 1.621 54.684 53.050 0.023 0.000 0.849 167 N CB -0.240 38.254 38.487 0.011 0.000 1.002 167 N HN 0.668 nan 8.380 nan 0.000 0.425 168 Q N 0.394 120.208 119.800 0.022 0.000 1.985 168 Q HA -0.122 4.220 4.340 0.003 0.000 0.207 168 Q C 2.273 178.322 176.000 0.082 0.000 0.996 168 Q CA 1.945 57.753 55.803 0.008 0.000 0.851 168 Q CB -0.413 28.395 28.738 0.117 0.000 0.921 168 Q HN 0.135 nan 8.270 nan 0.000 0.418 169 V N 1.718 121.741 119.914 0.182 0.000 2.250 169 V HA -0.319 3.802 4.120 0.003 0.000 0.250 169 V C 2.365 178.585 176.094 0.209 0.000 1.060 169 V CA 2.057 64.496 62.300 0.232 0.000 1.030 169 V CB -0.859 31.065 31.823 0.167 0.000 0.643 169 V HN 0.341 nan 8.190 nan 0.000 0.445 170 L N -0.665 120.647 121.223 0.149 0.000 2.043 170 L HA -0.246 4.095 4.340 0.003 0.000 0.212 170 L C 2.579 179.530 176.870 0.136 0.000 1.075 170 L CA 1.808 56.740 54.840 0.154 0.000 0.752 170 L CB -0.864 41.234 42.059 0.066 0.000 0.891 170 L HN 0.419 nan 8.230 nan 0.000 0.432 171 C N -1.618 117.690 119.300 0.013 0.000 2.432 171 C HA -0.137 4.325 4.460 0.003 0.000 0.282 171 C C 2.533 177.433 174.990 -0.150 0.000 1.388 171 C CA 0.031 58.984 59.018 -0.108 0.000 1.777 171 C CB -1.038 26.559 27.740 -0.238 0.000 1.882 171 C HN 0.440 nan 8.230 nan 0.000 0.520 172 Y N -0.441 119.899 120.300 0.068 0.000 2.420 172 Y HA 0.142 4.694 4.550 0.003 0.000 0.292 172 Y C 1.763 177.682 175.900 0.033 0.000 1.119 172 Y CA 0.142 58.261 58.100 0.031 0.000 1.229 172 Y CB -0.441 38.029 38.460 0.016 0.000 1.026 172 Y HN 0.306 nan 8.280 nan 0.000 0.554 173 C N -0.620 118.828 119.300 0.248 0.000 2.358 173 C HA 0.294 4.756 4.460 0.003 0.000 0.354 173 C C 0.045 175.227 174.990 0.320 0.000 1.183 173 C CA -0.767 58.340 59.018 0.148 0.000 2.150 173 C CB -0.774 26.997 27.740 0.050 0.000 2.361 173 C HN 0.646 nan 8.230 nan 0.000 0.535 174 Y N 0.268 120.673 120.300 0.177 0.000 3.617 174 Y HA -0.190 4.361 4.550 0.002 0.000 0.215 174 Y C 0.806 176.715 175.900 0.016 0.000 1.178 174 Y CA 1.193 59.357 58.100 0.108 0.000 1.517 174 Y CB -2.171 36.324 38.460 0.059 0.000 1.457 174 Y HN 0.819 nan 8.280 nan 0.000 0.615 175 E N 0.991 121.267 120.200 0.127 0.000 1.800 175 E HA 0.297 4.648 4.350 0.003 0.000 0.262 175 E C 1.423 178.002 176.600 -0.035 0.000 1.219 175 E CA 0.836 57.248 56.400 0.021 0.000 1.051 175 E CB -0.648 29.052 29.700 -0.000 0.000 1.074 175 E HN 0.691 nan 8.360 nan 0.000 0.433 176 G N 4.350 113.119 108.800 -0.051 0.000 3.033 176 G HA2 -0.252 3.709 3.960 0.003 0.000 0.196 176 G HA3 -0.252 3.709 3.960 0.003 0.000 0.196 176 G C 0.532 175.374 174.900 -0.096 0.000 1.078 176 G CA -0.262 44.780 45.100 -0.097 0.000 0.805 176 G HN 0.487 nan 8.290 nan 0.000 0.472 177 N N 2.708 121.390 118.700 -0.030 0.000 2.950 177 N HA 0.089 4.830 4.740 0.003 0.000 0.313 177 N C 1.830 177.298 175.510 -0.069 0.000 1.213 177 N CA -0.124 52.915 53.050 -0.018 0.000 1.184 177 N CB -0.134 38.392 38.487 0.064 0.000 1.454 177 N HN 0.256 nan 8.380 nan 0.000 0.532 178 L N 1.511 122.633 121.223 -0.169 0.000 2.198 178 L HA -0.259 4.083 4.340 0.003 0.000 0.218 178 L C 1.831 178.602 176.870 -0.166 0.000 1.084 178 L CA 1.383 56.045 54.840 -0.297 0.000 0.779 178 L CB -1.094 40.720 42.059 -0.409 0.000 0.890 178 L HN 0.484 nan 8.230 nan 0.000 0.439 179 L N 0.115 121.289 121.223 -0.083 0.000 1.963 179 L HA -0.222 4.119 4.340 0.003 0.000 0.220 179 L C 2.618 179.468 176.870 -0.034 0.000 1.076 179 L CA 2.795 57.616 54.840 -0.031 0.000 0.772 179 L CB -1.183 40.871 42.059 -0.007 0.000 0.892 179 L HN 0.261 nan 8.230 nan 0.000 0.435 180 A N -0.628 122.167 122.820 -0.041 0.000 1.883 180 A HA -0.203 4.119 4.320 0.003 0.000 0.217 180 A C 2.307 179.767 177.584 -0.207 0.000 1.186 180 A CA 2.155 54.130 52.037 -0.103 0.000 0.624 180 A CB -1.086 17.891 19.000 -0.038 0.000 0.822 180 A HN 0.576 nan 8.150 nan 0.000 0.444 181 L N -0.875 120.232 121.223 -0.194 0.000 2.042 181 L HA -0.260 4.082 4.340 0.003 0.000 0.210 181 L C 3.089 179.962 176.870 0.005 0.000 1.076 181 L CA 1.198 55.946 54.840 -0.153 0.000 0.749 181 L CB -0.616 41.386 42.059 -0.094 0.000 0.893 181 L HN 0.475 nan 8.230 nan 0.000 0.432 182 A N -0.787 122.078 122.820 0.075 0.000 1.933 182 A HA -0.254 4.067 4.320 0.003 0.000 0.218 182 A C 2.168 179.780 177.584 0.047 0.000 1.175 182 A CA 1.666 53.803 52.037 0.167 0.000 0.628 182 A CB -0.384 18.734 19.000 0.197 0.000 0.814 182 A HN 0.368 nan 8.150 nan 0.000 0.444 183 Q N -0.264 119.527 119.800 -0.014 0.000 1.941 183 Q HA 0.031 4.372 4.340 0.003 0.000 0.201 183 Q C 2.188 178.150 176.000 -0.063 0.000 0.982 183 Q CA 2.180 57.959 55.803 -0.040 0.000 0.839 183 Q CB -0.757 27.945 28.738 -0.060 0.000 0.904 183 Q HN 0.529 nan 8.270 nan 0.000 0.427 184 A N 0.141 122.882 122.820 -0.132 0.000 2.104 184 A HA -0.215 4.107 4.320 0.003 0.000 0.223 184 A C 2.018 179.563 177.584 -0.064 0.000 1.164 184 A CA 1.595 53.549 52.037 -0.138 0.000 0.659 184 A CB -0.872 17.958 19.000 -0.284 0.000 0.808 184 A HN 0.457 nan 8.150 nan 0.000 0.465 185 L N -1.724 119.476 121.223 -0.038 0.000 2.049 185 L HA -0.118 4.223 4.340 0.003 0.000 0.203 185 L C 2.497 179.368 176.870 0.001 0.000 1.074 185 L CA 1.544 56.380 54.840 -0.005 0.000 0.749 185 L CB -0.559 41.506 42.059 0.010 0.000 0.907 185 L HN 0.357 nan 8.230 nan 0.000 0.439 186 E N -0.173 120.025 120.200 -0.004 0.000 2.268 186 E HA -0.208 4.143 4.350 0.003 0.000 0.195 186 E C 2.175 178.773 176.600 -0.003 0.000 0.995 186 E CA 0.604 57.003 56.400 -0.003 0.000 0.836 186 E CB 0.010 29.708 29.700 -0.004 0.000 0.763 186 E HN 0.320 nan 8.360 nan 0.000 0.491 187 R N 0.609 121.103 120.500 -0.011 0.000 2.062 187 R HA -0.090 4.252 4.340 0.003 0.000 0.229 187 R C 2.025 178.324 176.300 -0.003 0.000 1.128 187 R CA 0.887 56.977 56.100 -0.017 0.000 0.960 187 R CB -0.331 29.950 30.300 -0.031 0.000 0.855 187 R HN 0.153 nan 8.270 nan 0.000 0.432 188 L N 2.013 123.248 121.223 0.020 0.000 2.141 188 L HA -0.107 4.235 4.340 0.003 0.000 0.209 188 L C 2.644 179.576 176.870 0.103 0.000 1.094 188 L CA 2.056 56.942 54.840 0.077 0.000 0.763 188 L CB -1.082 41.041 42.059 0.107 0.000 0.908 188 L HN 0.469 nan 8.230 nan 0.000 0.437 189 S N -0.326 115.411 115.700 0.062 0.000 2.359 189 S HA -0.219 4.252 4.470 0.003 0.000 0.223 189 S C 2.051 176.690 174.600 0.064 0.000 1.039 189 S CA 1.233 59.470 58.200 0.061 0.000 1.042 189 S CB -0.280 62.936 63.200 0.026 0.000 0.915 189 S HN 0.392 nan 8.310 nan 0.000 0.439 190 L N 0.798 122.037 121.223 0.028 0.000 2.083 190 L HA -0.040 4.301 4.340 0.003 0.000 0.209 190 L C 2.653 179.507 176.870 -0.026 0.000 1.083 190 L CA 1.428 56.269 54.840 0.001 0.000 0.752 190 L CB -1.195 40.852 42.059 -0.019 0.000 0.899 190 L HN 0.434 nan 8.230 nan 0.000 0.433 191 L N -1.986 119.205 121.223 -0.054 0.000 2.046 191 L HA -0.189 4.152 4.340 0.003 0.000 0.208 191 L C 0.836 177.553 176.870 -0.255 0.000 1.077 191 L CA 1.209 55.911 54.840 -0.230 0.000 0.747 191 L CB -0.234 41.610 42.059 -0.359 0.000 0.896 191 L HN 0.376 nan 8.230 nan 0.000 0.432 192 W N 0.265 121.561 121.300 -0.006 0.000 1.950 192 W HA 0.315 4.976 4.660 0.002 0.000 0.289 192 W C -2.408 174.106 176.519 -0.008 0.000 0.883 192 W CA -2.568 54.773 57.345 -0.006 0.000 2.031 192 W CB -0.109 29.348 29.460 -0.005 0.000 2.266 192 W HN -0.115 nan 8.180 nan 0.000 0.400 193 P HA 0.006 nan 4.420 nan 0.000 0.265 193 P C 0.017 177.381 177.300 0.107 0.000 1.222 193 P CA 1.195 64.362 63.100 0.113 0.000 0.767 193 P CB 0.503 32.244 31.700 0.068 0.000 0.801 194 D N 0.601 121.044 120.400 0.072 0.000 3.051 194 D HA -0.109 4.532 4.640 0.003 0.000 0.218 194 D C 0.588 176.898 176.300 0.017 0.000 1.129 194 D CA 1.253 55.274 54.000 0.035 0.000 0.868 194 D CB -1.736 39.083 40.800 0.031 0.000 1.100 194 D HN 0.545 nan 8.370 nan 0.000 0.429 195 G N -0.523 108.290 108.800 0.021 0.000 2.552 195 G HA2 0.664 4.626 3.960 0.003 0.000 0.324 195 G HA3 0.664 4.626 3.960 0.003 0.000 0.324 195 G C -0.385 174.386 174.900 -0.215 0.000 1.217 195 G CA -0.768 44.244 45.100 -0.147 0.000 0.989 195 G HN -0.002 nan 8.290 nan 0.000 0.490 196 K N -0.118 120.042 120.400 -0.399 0.000 2.316 196 K HA 0.391 4.713 4.320 0.003 0.000 0.251 196 K C -0.644 175.721 176.600 -0.391 0.000 0.934 196 K CA -0.655 55.454 56.287 -0.297 0.000 0.802 196 K CB 2.714 35.074 32.500 -0.233 0.000 1.171 196 K HN 0.182 nan 8.250 nan 0.000 0.426 197 L N 3.729 124.822 121.223 -0.217 0.000 2.598 197 L HA 0.142 4.483 4.340 0.003 0.000 0.241 197 L C 0.166 176.965 176.870 -0.117 0.000 1.244 197 L CA -0.496 54.245 54.840 -0.165 0.000 1.198 197 L CB -0.501 41.535 42.059 -0.039 0.000 1.448 197 L HN 0.737 nan 8.230 nan 0.000 0.406 198 T N -1.318 113.138 114.554 -0.163 0.000 2.663 198 T HA -0.061 4.291 4.350 0.003 0.000 0.325 198 T C 1.169 175.847 174.700 -0.037 0.000 1.059 198 T CA -0.511 61.533 62.100 -0.094 0.000 1.039 198 T CB 1.319 70.121 68.868 -0.109 0.000 0.996 198 T HN 0.287 nan 8.240 nan 0.000 0.539 199 L N 1.323 122.540 121.223 -0.010 0.000 2.093 199 L HA 0.144 4.486 4.340 0.003 0.000 0.208 199 L C -0.938 175.954 176.870 0.038 0.000 1.085 199 L CA 1.402 56.256 54.840 0.023 0.000 0.755 199 L CB -1.634 40.441 42.059 0.027 0.000 0.904 199 L HN 0.439 nan 8.230 nan 0.000 0.435 200 P HA -0.112 nan 4.420 nan 0.000 0.216 200 P C 1.470 178.821 177.300 0.085 0.000 1.153 200 P CA 1.537 64.666 63.100 0.048 0.000 0.848 200 P CB -0.019 31.700 31.700 0.032 0.000 0.787 201 R N -0.604 119.940 120.500 0.073 0.000 2.070 201 R HA -0.071 4.270 4.340 0.003 0.000 0.233 201 R C 2.126 178.578 176.300 0.253 0.000 1.137 201 R CA 1.389 57.602 56.100 0.187 0.000 0.945 201 R CB -1.364 28.894 30.300 -0.069 0.000 0.845 201 R HN 0.097 nan 8.270 nan 0.000 0.430 202 V N 1.082 121.092 119.914 0.161 0.000 2.283 202 V HA -0.222 3.899 4.120 0.003 0.000 0.243 202 V C 2.301 178.479 176.094 0.140 0.000 1.039 202 V CA 1.923 64.319 62.300 0.159 0.000 1.016 202 V CB -0.567 31.322 31.823 0.109 0.000 0.650 202 V HN 0.390 nan 8.190 nan 0.000 0.449 203 E N -0.338 119.932 120.200 0.117 0.000 2.187 203 E HA -0.317 4.034 4.350 0.003 0.000 0.199 203 E C 2.285 178.949 176.600 0.107 0.000 1.004 203 E CA 1.756 58.221 56.400 0.108 0.000 0.813 203 E CB -0.072 29.681 29.700 0.089 0.000 0.736 203 E HN 0.615 nan 8.360 nan 0.000 0.468 204 Q N -0.216 119.651 119.800 0.111 0.000 2.033 204 Q HA -0.085 4.256 4.340 0.003 0.000 0.196 204 Q C 2.199 178.256 176.000 0.096 0.000 0.970 204 Q CA 1.112 56.975 55.803 0.100 0.000 0.828 204 Q CB -0.195 28.605 28.738 0.103 0.000 0.895 204 Q HN 0.340 nan 8.270 nan 0.000 0.440 205 A N 0.387 123.273 122.820 0.110 0.000 1.958 205 A HA -0.187 4.134 4.320 0.003 0.000 0.221 205 A C 2.228 179.866 177.584 0.091 0.000 1.178 205 A CA 2.011 54.099 52.037 0.085 0.000 0.642 205 A CB -0.796 18.265 19.000 0.101 0.000 0.816 205 A HN 0.299 nan 8.150 nan 0.000 0.453 206 V N -0.002 119.984 119.914 0.119 0.000 2.407 206 V HA -0.209 3.912 4.120 0.003 0.000 0.245 206 V C 2.289 178.451 176.094 0.113 0.000 1.041 206 V CA 2.080 64.470 62.300 0.150 0.000 1.040 206 V CB -1.105 30.832 31.823 0.191 0.000 0.671 206 V HN 0.816 nan 8.190 nan 0.000 0.455 207 N N 0.248 119.005 118.700 0.096 0.000 2.039 207 N HA -0.236 4.505 4.740 0.003 0.000 0.193 207 N C 1.844 177.397 175.510 0.072 0.000 1.044 207 N CA 1.788 54.886 53.050 0.080 0.000 0.847 207 N CB -0.164 38.373 38.487 0.083 0.000 1.030 207 N HN 0.366 nan 8.380 nan 0.000 0.422 208 D N -0.147 120.296 120.400 0.071 0.000 2.117 208 D HA -0.134 4.507 4.640 0.003 0.000 0.197 208 D C 1.789 178.123 176.300 0.057 0.000 0.987 208 D CA 1.093 55.132 54.000 0.065 0.000 0.829 208 D CB -0.296 40.535 40.800 0.051 0.000 0.961 208 D HN 0.457 nan 8.370 nan 0.000 0.460 209 A N 1.164 124.018 122.820 0.056 0.000 2.042 209 A HA -0.075 4.247 4.320 0.003 0.000 0.222 209 A C 1.453 179.060 177.584 0.039 0.000 1.167 209 A CA 1.704 53.772 52.037 0.052 0.000 0.649 209 A CB -0.781 18.266 19.000 0.077 0.000 0.809 209 A HN 0.449 nan 8.150 nan 0.000 0.457 210 A N 0.404 123.226 122.820 0.004 0.000 2.049 210 A HA -0.148 4.174 4.320 0.003 0.000 0.263 210 A C 0.359 177.797 177.584 -0.243 0.000 1.316 210 A CA 1.159 53.122 52.037 -0.123 0.000 0.759 210 A CB -2.124 16.919 19.000 0.073 0.000 1.141 210 A HN 1.437 nan 8.150 nan 0.000 0.325 211 H N -0.657 118.113 119.070 -0.500 0.000 2.459 211 H HA 0.761 5.318 4.556 0.002 0.000 0.332 211 H C -1.168 173.717 175.328 -0.738 0.000 1.094 211 H CA -1.639 54.159 56.048 -0.417 0.000 1.224 211 H CB 0.692 30.319 29.762 -0.225 0.000 1.449 211 H HN 0.249 nan 8.280 nan 0.000 0.484 212 F N 1.464 121.168 119.950 -0.409 0.000 2.507 212 F HA 0.299 4.827 4.527 0.002 0.000 0.325 212 F C 0.410 175.861 175.800 -0.582 0.000 1.116 212 F CA -0.722 56.940 58.000 -0.564 0.000 0.930 212 F CB 2.315 41.201 39.000 -0.189 0.000 1.146 212 F HN 0.438 nan 8.300 nan 0.000 0.447 213 T N 4.426 118.461 114.554 -0.864 0.000 2.909 213 T HA 0.176 4.527 4.350 0.003 0.000 0.289 213 T C -1.681 173.106 174.700 0.145 0.000 1.005 213 T CA -1.289 60.668 62.100 -0.238 0.000 1.084 213 T CB 1.396 70.234 68.868 -0.050 0.000 0.975 213 T HN 0.351 nan 8.240 nan 0.000 0.509 214 P HA -0.052 nan 4.420 nan 0.000 0.228 214 P C 1.124 178.638 177.300 0.356 0.000 1.151 214 P CA 0.900 64.180 63.100 0.300 0.000 0.770 214 P CB -0.009 31.811 31.700 0.200 0.000 0.786 215 F N -0.381 119.714 119.950 0.241 0.000 2.325 215 F HA -0.148 4.380 4.527 0.002 0.000 0.299 215 F C 2.421 178.374 175.800 0.256 0.000 1.090 215 F CA 0.961 59.084 58.000 0.206 0.000 1.392 215 F CB -0.214 38.904 39.000 0.198 0.000 1.053 215 F HN -0.004 nan 8.300 nan 0.000 0.521 216 H N -1.903 117.357 119.070 0.316 0.000 2.357 216 H HA -0.185 4.372 4.556 0.003 0.000 0.301 216 H C 1.612 177.080 175.328 0.233 0.000 1.082 216 H CA 1.508 57.699 56.048 0.239 0.000 1.342 216 H CB -0.912 29.014 29.762 0.273 0.000 1.389 216 H HN 0.459 nan 8.280 nan 0.000 0.511 217 W N 1.694 123.112 121.300 0.197 0.000 2.329 217 W HA -0.222 4.439 4.660 0.002 0.000 0.324 217 W C 2.003 178.556 176.519 0.056 0.000 1.222 217 W CA 1.898 59.287 57.345 0.073 0.000 1.270 217 W CB -0.931 28.546 29.460 0.029 0.000 1.167 217 W HN -0.062 nan 8.180 nan 0.000 0.467 218 V N 1.659 121.371 119.914 -0.337 0.000 2.231 218 V HA -0.413 3.709 4.120 0.003 0.000 0.250 218 V C 2.126 178.062 176.094 -0.263 0.000 1.058 218 V CA 2.653 64.614 62.300 -0.566 0.000 1.022 218 V CB -1.492 30.112 31.823 -0.364 0.000 0.640 218 V HN 0.108 nan 8.190 nan 0.000 0.445 219 D N -0.198 120.171 120.400 -0.053 0.000 2.172 219 D HA -0.182 4.459 4.640 0.003 0.000 0.196 219 D C 2.111 178.377 176.300 -0.056 0.000 0.999 219 D CA 1.679 55.664 54.000 -0.024 0.000 0.856 219 D CB -0.330 40.479 40.800 0.015 0.000 0.934 219 D HN 0.471 nan 8.370 nan 0.000 0.453 220 A N 0.198 122.994 122.820 -0.040 0.000 1.845 220 A HA -0.146 4.175 4.320 0.003 0.000 0.215 220 A C 2.302 179.841 177.584 -0.075 0.000 1.195 220 A CA 1.076 53.099 52.037 -0.023 0.000 0.616 220 A CB -1.005 18.021 19.000 0.043 0.000 0.832 220 A HN 0.286 nan 8.150 nan 0.000 0.443 221 L N -0.345 120.786 121.223 -0.154 0.000 2.211 221 L HA -0.196 4.146 4.340 0.003 0.000 0.216 221 L C 1.167 177.944 176.870 -0.154 0.000 1.092 221 L CA 0.432 55.156 54.840 -0.193 0.000 0.767 221 L CB -0.794 41.032 42.059 -0.387 0.000 0.894 221 L HN 0.370 nan 8.230 nan 0.000 0.437 225 K N 0.510 120.900 120.400 -0.016 0.000 2.527 225 K HA 0.211 4.533 4.320 0.003 0.000 0.278 225 K C 1.961 178.573 176.600 0.020 0.000 0.981 225 K CA 0.837 57.124 56.287 -0.000 0.000 1.009 225 K CB 0.705 33.223 32.500 0.030 0.000 0.895 225 K HN 0.623 nan 8.250 nan 0.000 0.493 226 S N 3.143 118.865 115.700 0.036 0.000 2.400 226 S HA -0.249 4.222 4.470 0.003 0.000 0.232 226 S C 1.766 176.421 174.600 0.092 0.000 1.025 226 S CA 1.243 59.490 58.200 0.079 0.000 0.993 226 S CB -0.249 63.037 63.200 0.144 0.000 0.808 226 S HN 0.688 nan 8.310 nan 0.000 0.478 227 K N 2.293 122.741 120.400 0.080 0.000 2.013 227 K HA -0.297 4.025 4.320 0.003 0.000 0.225 227 K C 2.473 179.120 176.600 0.079 0.000 1.056 227 K CA 2.222 58.549 56.287 0.067 0.000 0.971 227 K CB -0.398 32.129 32.500 0.044 0.000 0.731 227 K HN 0.506 nan 8.250 nan 0.000 0.450 228 R N 0.195 120.740 120.500 0.075 0.000 2.083 228 R HA -0.142 4.200 4.340 0.003 0.000 0.237 228 R C 2.482 178.840 176.300 0.096 0.000 1.137 228 R CA 1.313 57.468 56.100 0.092 0.000 0.951 228 R CB -1.161 29.191 30.300 0.086 0.000 0.851 228 R HN 0.370 nan 8.270 nan 0.000 0.434 229 A N 2.259 125.148 122.820 0.115 0.000 1.870 229 A HA -0.215 4.106 4.320 0.003 0.000 0.219 229 A C 2.405 180.099 177.584 0.183 0.000 1.224 229 A CA 1.833 53.987 52.037 0.196 0.000 0.650 229 A CB -0.786 18.322 19.000 0.179 0.000 0.836 229 A HN 0.192 nan 8.150 nan 0.000 0.454 230 L N -1.209 120.095 121.223 0.134 0.000 2.012 230 L HA -0.204 4.138 4.340 0.003 0.000 0.210 230 L C 2.485 179.368 176.870 0.022 0.000 1.073 230 L CA 2.440 57.328 54.840 0.080 0.000 0.748 230 L CB -0.978 41.131 42.059 0.084 0.000 0.891 230 L HN 0.706 nan 8.230 nan 0.000 0.431 231 H N 0.015 119.046 119.070 -0.066 0.000 2.267 231 H HA -0.172 4.385 4.556 0.003 0.000 0.297 231 H C 2.145 177.323 175.328 -0.249 0.000 1.080 231 H CA 2.017 57.984 56.048 -0.134 0.000 1.278 231 H CB -0.355 29.329 29.762 -0.130 0.000 1.365 231 H HN 0.264 nan 8.280 nan 0.000 0.489 232 I N -0.079 120.211 120.570 -0.466 0.000 2.623 232 I HA -0.233 3.939 4.170 0.003 0.000 0.261 232 I C 2.015 177.891 176.117 -0.402 0.000 1.204 232 I CA 0.575 61.471 61.300 -0.672 0.000 1.444 232 I CB -0.220 37.560 38.000 -0.366 0.000 1.094 232 I HN 0.284 nan 8.210 nan 0.000 0.451 233 L N 0.986 122.027 121.223 -0.303 0.000 2.071 233 L HA -0.171 4.170 4.340 0.003 0.000 0.201 233 L C 2.559 179.300 176.870 -0.216 0.000 1.076 233 L CA 1.825 56.481 54.840 -0.307 0.000 0.755 233 L CB -0.780 41.109 42.059 -0.284 0.000 0.915 233 L HN 0.317 nan 8.230 nan 0.000 0.445 234 Q N -1.817 117.856 119.800 -0.211 0.000 2.291 234 Q HA -0.180 4.161 4.340 0.003 0.000 0.205 234 Q C 1.893 177.737 176.000 -0.261 0.000 0.970 234 Q CA 1.194 56.862 55.803 -0.224 0.000 0.876 234 Q CB -0.482 28.168 28.738 -0.147 0.000 0.935 234 Q HN 0.426 nan 8.270 nan 0.000 0.455 235 Q N 0.977 120.575 119.800 -0.336 0.000 2.049 235 Q HA 0.046 4.387 4.340 0.003 0.000 0.198 235 Q C 1.916 177.814 176.000 -0.171 0.000 0.971 235 Q CA 0.931 56.557 55.803 -0.295 0.000 0.833 235 Q CB -0.265 28.162 28.738 -0.517 0.000 0.896 235 Q HN 0.466 nan 8.270 nan 0.000 0.434 236 L N 1.150 122.270 121.223 -0.172 0.000 2.814 236 L HA -0.154 4.188 4.340 0.003 0.000 0.248 236 L C 1.814 178.658 176.870 -0.043 0.000 1.169 236 L CA 0.581 55.389 54.840 -0.052 0.000 0.872 236 L CB 0.044 42.076 42.059 -0.045 0.000 1.029 236 L HN 0.145 nan 8.230 nan 0.000 0.452 237 R N -1.175 119.188 120.500 -0.229 0.000 2.225 237 R HA 0.163 4.505 4.340 0.003 0.000 0.194 237 R C 1.191 177.335 176.300 -0.260 0.000 0.949 237 R CA 0.133 55.957 56.100 -0.461 0.000 1.088 237 R CB 0.117 29.930 30.300 -0.812 0.000 1.106 237 R HN 0.266 nan 8.270 nan 0.000 0.566 238 L N 1.474 122.584 121.223 -0.187 0.000 2.779 238 L HA 0.197 4.539 4.340 0.003 0.000 0.239 238 L C 0.781 177.624 176.870 -0.046 0.000 1.245 238 L CA 0.554 55.328 54.840 -0.111 0.000 1.064 238 L CB -0.073 41.929 42.059 -0.095 0.000 1.350 238 L HN 0.189 nan 8.230 nan 0.000 0.455 239 E N 0.156 120.336 120.200 -0.034 0.000 2.846 239 E HA 0.121 4.472 4.350 0.003 0.000 0.211 239 E C 1.053 177.664 176.600 0.018 0.000 0.975 239 E CA 0.041 56.450 56.400 0.014 0.000 1.211 239 E CB 0.868 30.594 29.700 0.044 0.000 1.052 239 E HN 0.402 nan 8.360 nan 0.000 0.487 240 G N 1.988 110.783 108.800 -0.010 0.000 2.416 240 G HA2 -0.317 3.644 3.960 0.003 0.000 0.301 240 G HA3 -0.317 3.644 3.960 0.003 0.000 0.301 240 G C 0.231 175.173 174.900 0.070 0.000 0.985 240 G CA 0.996 46.102 45.100 0.011 0.000 0.934 240 G HN 0.257 nan 8.290 nan 0.000 0.513 241 S N 0.075 115.842 115.700 0.112 0.000 2.572 241 S HA 0.344 4.815 4.470 0.003 0.000 0.279 241 S C 0.611 175.352 174.600 0.235 0.000 1.341 241 S CA -0.183 58.115 58.200 0.162 0.000 1.043 241 S CB 0.893 64.208 63.200 0.191 0.000 0.887 241 S HN 0.611 nan 8.310 nan 0.000 0.516 242 E N 3.141 123.424 120.200 0.137 0.000 2.313 242 E HA 0.159 4.510 4.350 0.003 0.000 0.272 242 E C -1.683 174.912 176.600 -0.009 0.000 1.038 242 E CA -1.986 54.477 56.400 0.105 0.000 0.863 242 E CB 0.320 30.049 29.700 0.048 0.000 1.060 242 E HN 0.333 nan 8.360 nan 0.000 0.402 243 P HA -0.083 nan 4.420 nan 0.000 0.224 243 P C 1.282 178.405 177.300 -0.296 0.000 1.157 243 P CA 0.580 63.372 63.100 -0.514 0.000 0.799 243 P CB 0.205 31.428 31.700 -0.795 0.000 0.809 244 V N 0.797 120.617 119.914 -0.156 0.000 2.469 244 V HA -0.197 3.925 4.120 0.003 0.000 0.251 244 V C 2.564 178.615 176.094 -0.073 0.000 1.064 244 V CA 1.474 63.714 62.300 -0.100 0.000 1.066 244 V CB -1.037 30.756 31.823 -0.051 0.000 0.667 244 V HN 0.072 nan 8.190 nan 0.000 0.461 245 I N -0.906 119.629 120.570 -0.058 0.000 2.876 245 I HA -0.071 4.100 4.170 0.003 0.000 0.264 245 I C 2.006 178.106 176.117 -0.029 0.000 1.204 245 I CA 0.773 62.055 61.300 -0.031 0.000 1.485 245 I CB 0.164 38.162 38.000 -0.003 0.000 1.103 245 I HN 0.225 nan 8.210 nan 0.000 0.446 246 L N -0.010 121.178 121.223 -0.058 0.000 2.095 246 L HA -0.151 4.191 4.340 0.003 0.000 0.204 246 L C 2.457 179.396 176.870 0.115 0.000 1.080 246 L CA 1.016 55.875 54.840 0.032 0.000 0.759 246 L CB -0.742 41.201 42.059 -0.193 0.000 0.914 246 L HN 0.267 nan 8.230 nan 0.000 0.439 247 L N 0.048 121.265 121.223 -0.011 0.000 1.944 247 L HA -0.269 4.072 4.340 0.003 0.000 0.218 247 L C 2.818 179.685 176.870 -0.006 0.000 1.075 247 L CA 1.734 56.575 54.840 0.001 0.000 0.767 247 L CB -0.649 41.373 42.059 -0.062 0.000 0.890 247 L HN 0.255 nan 8.230 nan 0.000 0.434 248 R N -0.998 119.483 120.500 -0.032 0.000 2.193 248 R HA -0.114 4.227 4.340 0.003 0.000 0.229 248 R C 2.157 178.416 176.300 -0.069 0.000 1.110 248 R CA 1.461 57.535 56.100 -0.042 0.000 0.988 248 R CB -0.446 29.833 30.300 -0.035 0.000 0.871 248 R HN 0.431 nan 8.270 nan 0.000 0.458 249 T N 1.443 115.945 114.554 -0.087 0.000 2.770 249 T HA -0.081 4.270 4.350 0.003 0.000 0.263 249 T C 1.714 176.281 174.700 -0.221 0.000 1.039 249 T CA 0.969 62.950 62.100 -0.198 0.000 1.142 249 T CB -0.126 68.583 68.868 -0.265 0.000 0.868 249 T HN 0.156 nan 8.240 nan 0.000 0.435 250 L N 1.297 122.416 121.223 -0.174 0.000 2.083 250 L HA -0.068 4.274 4.340 0.003 0.000 0.209 250 L C 2.532 179.304 176.870 -0.163 0.000 1.083 250 L CA 1.779 56.465 54.840 -0.257 0.000 0.752 250 L CB -0.701 41.169 42.059 -0.314 0.000 0.899 250 L HN 0.227 nan 8.230 nan 0.000 0.433 251 Q N -0.019 119.720 119.800 -0.102 0.000 1.985 251 Q HA -0.293 4.048 4.340 0.003 0.000 0.207 251 Q C 2.315 178.273 176.000 -0.069 0.000 0.996 251 Q CA 2.521 58.281 55.803 -0.072 0.000 0.851 251 Q CB -0.219 28.489 28.738 -0.049 0.000 0.921 251 Q HN 0.571 nan 8.270 nan 0.000 0.418 252 R N -0.058 120.402 120.500 -0.067 0.000 2.140 252 R HA -0.180 4.162 4.340 0.003 0.000 0.250 252 R C 2.021 178.295 176.300 -0.043 0.000 1.150 252 R CA 1.573 57.647 56.100 -0.042 0.000 0.966 252 R CB -0.331 29.949 30.300 -0.033 0.000 0.869 252 R HN 0.388 nan 8.270 nan 0.000 0.445 253 E N 0.523 120.680 120.200 -0.072 0.000 2.230 253 E HA -0.079 4.273 4.350 0.003 0.000 0.192 253 E C 1.934 178.490 176.600 -0.073 0.000 0.987 253 E CA 0.469 56.834 56.400 -0.060 0.000 0.841 253 E CB -0.061 29.589 29.700 -0.083 0.000 0.783 253 E HN 0.178 nan 8.360 nan 0.000 0.481 254 L N 0.171 121.340 121.223 -0.089 0.000 2.162 254 L HA 0.039 4.381 4.340 0.003 0.000 0.205 254 L C 1.972 178.806 176.870 -0.059 0.000 1.086 254 L CA 1.136 55.927 54.840 -0.081 0.000 0.778 254 L CB -0.339 41.666 42.059 -0.089 0.000 0.928 254 L HN -0.000 nan 8.230 nan 0.000 0.446 255 L N -1.176 120.015 121.223 -0.052 0.000 2.023 255 L HA -0.180 4.161 4.340 0.003 0.000 0.205 255 L C 2.535 179.371 176.870 -0.056 0.000 1.073 255 L CA 1.270 56.084 54.840 -0.042 0.000 0.745 255 L CB -0.654 41.387 42.059 -0.030 0.000 0.900 255 L HN 0.256 nan 8.230 nan 0.000 0.435 256 L N -0.137 121.046 121.223 -0.067 0.000 2.064 256 L HA -0.328 4.013 4.340 0.003 0.000 0.216 256 L C 2.589 179.391 176.870 -0.113 0.000 1.077 256 L CA 1.559 56.327 54.840 -0.120 0.000 0.766 256 L CB -0.241 41.768 42.059 -0.085 0.000 0.890 256 L HN 0.300 nan 8.230 nan 0.000 0.435 257 L N -1.328 119.857 121.223 -0.064 0.000 2.127 257 L HA -0.239 4.102 4.340 0.003 0.000 0.211 257 L C 2.341 179.185 176.870 -0.043 0.000 1.089 257 L CA 0.975 55.789 54.840 -0.043 0.000 0.757 257 L CB -0.321 41.715 42.059 -0.038 0.000 0.899 257 L HN 0.176 nan 8.230 nan 0.000 0.434 258 V N -0.393 119.494 119.914 -0.045 0.000 2.244 258 V HA -0.268 3.853 4.120 0.003 0.000 0.244 258 V C 2.174 178.250 176.094 -0.030 0.000 1.042 258 V CA 1.815 64.096 62.300 -0.033 0.000 1.006 258 V CB -0.769 31.039 31.823 -0.026 0.000 0.641 258 V HN 0.486 nan 8.190 nan 0.000 0.446 259 N N 0.633 119.310 118.700 -0.038 0.000 2.005 259 N HA -0.204 4.537 4.740 0.003 0.000 0.199 259 N C 1.915 177.414 175.510 -0.019 0.000 1.054 259 N CA 2.103 55.145 53.050 -0.015 0.000 0.864 259 N CB -0.542 37.927 38.487 -0.030 0.000 1.063 259 N HN 0.360 nan 8.380 nan 0.000 0.428 260 L N 0.963 122.142 121.223 -0.073 0.000 2.011 260 L HA -0.256 4.085 4.340 0.003 0.000 0.225 260 L C 2.532 179.374 176.870 -0.047 0.000 1.084 260 L CA 1.699 56.494 54.840 -0.074 0.000 0.791 260 L CB -0.670 41.339 42.059 -0.082 0.000 0.898 260 L HN 0.170 nan 8.230 nan 0.000 0.440 261 K N 0.124 120.504 120.400 -0.033 0.000 2.152 261 K HA -0.143 4.178 4.320 0.003 0.000 0.206 261 K C 2.194 178.778 176.600 -0.027 0.000 1.048 261 K CA 1.269 57.540 56.287 -0.026 0.000 0.933 261 K CB -0.124 32.364 32.500 -0.021 0.000 0.721 261 K HN 0.095 nan 8.250 nan 0.000 0.447 262 R N 0.223 120.712 120.500 -0.018 0.000 2.148 262 R HA -0.028 4.314 4.340 0.003 0.000 0.227 262 R C 0.319 176.609 176.300 -0.017 0.000 1.103 262 R CA 0.953 57.042 56.100 -0.018 0.000 0.983 262 R CB 0.084 30.387 30.300 0.006 0.000 0.874 262 R HN 0.400 nan 8.270 nan 0.000 0.451 263 Q N 0.904 120.718 119.800 0.024 0.000 2.916 263 Q HA 0.117 4.458 4.340 0.003 0.000 0.314 263 Q C -0.828 175.183 176.000 0.017 0.000 1.194 263 Q CA -0.270 55.582 55.803 0.082 0.000 1.079 263 Q CB 1.327 30.163 28.738 0.163 0.000 1.322 263 Q HN 0.040 nan 8.270 nan 0.000 0.500 264 S N -0.736 114.948 115.700 -0.026 0.000 2.456 264 S HA 0.723 5.194 4.470 0.003 0.000 0.316 264 S C 0.722 175.299 174.600 -0.039 0.000 1.089 264 S CA -0.050 58.130 58.200 -0.033 0.000 1.101 264 S CB 1.792 64.969 63.200 -0.038 0.000 0.995 264 S HN 0.576 nan 8.310 nan 0.000 0.468 265 A N 1.672 124.483 122.820 -0.016 0.000 3.410 265 A HA -0.202 4.119 4.320 0.003 0.000 0.253 265 A C 1.137 178.746 177.584 0.041 0.000 1.178 265 A CA 1.039 53.070 52.037 -0.011 0.000 1.334 265 A CB -2.661 16.313 19.000 -0.042 0.000 1.097 265 A HN 0.880 nan 8.150 nan 0.000 0.921 266 H N -0.164 118.879 119.070 -0.044 0.000 2.451 266 H HA 0.340 4.898 4.556 0.002 0.000 0.294 266 H C 0.287 175.583 175.328 -0.054 0.000 1.028 266 H CA 2.102 58.124 56.048 -0.044 0.000 1.349 266 H CB 0.603 30.340 29.762 -0.042 0.000 1.444 266 H HN 0.647 nan 8.280 nan 0.000 0.538 267 T N 0.565 115.154 114.554 0.059 0.000 3.343 267 T HA 0.159 4.510 4.350 0.003 0.000 0.383 267 T C -2.871 171.794 174.700 -0.059 0.000 1.615 267 T CA -0.956 61.127 62.100 -0.027 0.000 1.153 267 T CB 2.136 70.958 68.868 -0.076 0.000 1.434 267 T HN -0.180 nan 8.240 nan 0.000 0.476 268 P HA 0.107 nan 4.420 nan 0.000 0.263 268 P C 1.174 178.392 177.300 -0.137 0.000 1.195 268 P CA -0.245 62.811 63.100 -0.072 0.000 0.762 268 P CB 0.428 32.100 31.700 -0.047 0.000 0.799 269 L N 5.368 126.491 121.223 -0.166 0.000 2.232 269 L HA -0.311 4.031 4.340 0.003 0.000 0.219 269 L C 2.122 178.732 176.870 -0.433 0.000 1.086 269 L CA 2.008 56.627 54.840 -0.369 0.000 0.789 269 L CB -0.458 41.529 42.059 -0.120 0.000 0.890 269 L HN 0.401 nan 8.230 nan 0.000 0.441 270 R N -0.962 119.473 120.500 -0.108 0.000 2.234 270 R HA -0.162 4.179 4.340 0.003 0.000 0.209 270 R C 2.127 178.334 176.300 -0.155 0.000 1.077 270 R CA 1.459 57.548 56.100 -0.019 0.000 0.866 270 R CB -1.225 29.064 30.300 -0.019 0.000 0.764 270 R HN 0.470 nan 8.270 nan 0.000 0.459 271 A N 1.305 124.031 122.820 -0.156 0.000 2.001 271 A HA -0.257 4.065 4.320 0.003 0.000 0.224 271 A C 2.151 179.612 177.584 -0.206 0.000 1.203 271 A CA 1.787 53.719 52.037 -0.175 0.000 0.667 271 A CB -0.774 18.148 19.000 -0.131 0.000 0.823 271 A HN 0.298 nan 8.150 nan 0.000 0.473 272 L N -1.390 119.684 121.223 -0.247 0.000 1.970 272 L HA -0.128 4.214 4.340 0.003 0.000 0.212 272 L C 2.387 179.171 176.870 -0.143 0.000 1.071 272 L CA 2.090 56.792 54.840 -0.229 0.000 0.751 272 L CB -1.181 40.686 42.059 -0.321 0.000 0.889 272 L HN 0.513 nan 8.230 nan 0.000 0.432 273 F N 0.061 119.962 119.950 -0.081 0.000 2.063 273 F HA -0.397 4.132 4.527 0.003 0.000 0.297 273 F C 2.235 177.972 175.800 -0.105 0.000 1.099 273 F CA 1.557 59.519 58.000 -0.064 0.000 1.220 273 F CB -0.778 38.076 39.000 -0.243 0.000 0.972 273 F HN 0.231 nan 8.300 nan 0.000 0.487 274 D N 0.257 120.429 120.400 -0.380 0.000 2.103 274 D HA -0.187 4.454 4.640 0.003 0.000 0.190 274 D C 2.103 178.407 176.300 0.007 0.000 0.997 274 D CA 1.416 55.146 54.000 -0.449 0.000 0.833 274 D CB -0.305 40.181 40.800 -0.523 0.000 0.961 274 D HN -0.007 nan 8.370 nan 0.000 0.447 275 K N 0.233 120.586 120.400 -0.078 0.000 2.066 275 K HA -0.229 4.093 4.320 0.003 0.000 0.221 275 K C 2.030 178.578 176.600 -0.087 0.000 1.056 275 K CA 1.580 57.799 56.287 -0.113 0.000 0.950 275 K CB -1.032 31.338 32.500 -0.216 0.000 0.726 275 K HN 0.514 nan 8.250 nan 0.000 0.456 276 H N 0.007 119.133 119.070 0.094 0.000 2.462 276 H HA 0.097 4.654 4.556 0.003 0.000 0.292 276 H C 0.605 176.047 175.328 0.189 0.000 1.049 276 H CA 0.943 57.067 56.048 0.127 0.000 1.334 276 H CB 0.260 30.102 29.762 0.133 0.000 1.404 276 H HN 0.259 nan 8.280 nan 0.000 0.544 277 R N -1.095 119.649 120.500 0.407 0.000 3.919 277 R HA -0.128 4.213 4.340 0.003 0.000 0.412 277 R C 0.913 177.400 176.300 0.311 0.000 1.102 277 R CA 0.555 56.917 56.100 0.437 0.000 1.082 277 R CB -1.998 28.458 30.300 0.259 0.000 1.671 277 R HN 0.125 nan 8.270 nan 0.000 0.540 278 V N -0.581 119.519 119.914 0.311 0.000 3.307 278 V HA -0.050 4.072 4.120 0.003 0.000 0.253 278 V C 1.068 177.207 176.094 0.076 0.000 1.149 278 V CA 0.862 63.254 62.300 0.154 0.000 1.112 278 V CB -0.219 31.700 31.823 0.160 0.000 0.777 278 V HN 0.502 nan 8.190 nan 0.000 0.464 279 W N 3.753 125.088 121.300 0.057 0.000 2.223 279 W HA -0.027 4.634 4.660 0.002 0.000 0.514 279 W C 1.044 177.529 176.519 -0.056 0.000 0.811 279 W CA 0.141 57.458 57.345 -0.047 0.000 2.007 279 W CB -0.207 29.249 29.460 -0.008 0.000 1.410 279 W HN 0.358 nan 8.180 nan 0.000 0.295 280 Q N 1.609 121.103 119.800 -0.510 0.000 2.373 280 Q HA 0.018 4.360 4.340 0.003 0.000 0.210 280 Q C 1.006 176.762 176.000 -0.407 0.000 0.913 280 Q CA 0.854 56.320 55.803 -0.562 0.000 0.911 280 Q CB 0.091 28.633 28.738 -0.327 0.000 1.040 280 Q HN 0.653 nan 8.270 nan 0.000 0.521 281 N N 0.095 118.628 118.700 -0.279 0.000 2.152 281 N HA 0.024 4.765 4.740 0.003 0.000 0.309 281 N C 0.972 176.399 175.510 -0.137 0.000 1.006 281 N CA 0.060 53.014 53.050 -0.161 0.000 0.678 281 N CB -0.064 38.367 38.487 -0.094 0.000 2.012 281 N HN -0.058 nan 8.380 nan 0.000 0.795 282 R N 0.660 121.075 120.500 -0.143 0.000 2.372 282 R HA -0.139 4.202 4.340 0.003 0.000 0.254 282 R C 0.455 176.673 176.300 -0.137 0.000 1.202 282 R CA 0.763 56.798 56.100 -0.108 0.000 1.042 282 R CB -0.409 29.845 30.300 -0.077 0.000 0.863 282 R HN 0.159 nan 8.270 nan 0.000 0.488 283 R N 0.871 121.264 120.500 -0.180 0.000 2.230 283 R HA 0.264 4.606 4.340 0.003 0.000 0.337 283 R C -0.505 175.706 176.300 -0.149 0.000 1.063 283 R CA 0.431 56.361 56.100 -0.284 0.000 0.935 283 R CB 0.608 30.700 30.300 -0.347 0.000 1.121 283 R HN 0.255 nan 8.270 nan 0.000 0.486 288 E N 0.951 121.176 120.200 0.043 0.000 2.114 288 E HA -0.149 4.203 4.350 0.003 0.000 0.199 288 E C 2.527 179.135 176.600 0.013 0.000 1.008 288 E CA 2.102 58.514 56.400 0.020 0.000 0.810 288 E CB -0.186 29.514 29.700 0.000 0.000 0.739 288 E HN 0.470 nan 8.360 nan 0.000 0.456 289 A N 1.147 123.974 122.820 0.011 0.000 1.845 289 A HA -0.131 4.191 4.320 0.003 0.000 0.215 289 A C 2.130 179.720 177.584 0.009 0.000 1.195 289 A CA 1.227 53.262 52.037 -0.003 0.000 0.616 289 A CB -0.843 18.152 19.000 -0.009 0.000 0.832 289 A HN 0.360 nan 8.150 nan 0.000 0.443 290 L N 0.382 121.625 121.223 0.035 0.000 2.757 290 L HA -0.165 4.176 4.340 0.003 0.000 0.243 290 L C 1.211 178.096 176.870 0.025 0.000 1.182 290 L CA 0.552 55.413 54.840 0.034 0.000 0.851 290 L CB -0.666 41.432 42.059 0.066 0.000 0.989 290 L HN 0.476 nan 8.230 nan 0.000 0.457 291 N N -0.923 117.789 118.700 0.020 0.000 2.332 291 N HA 0.031 4.772 4.740 0.003 0.000 0.190 291 N C 1.466 176.979 175.510 0.005 0.000 1.117 291 N CA 0.229 53.288 53.050 0.014 0.000 0.883 291 N CB 0.543 39.041 38.487 0.019 0.000 1.089 291 N HN 0.121 nan 8.380 nan 0.000 0.480 292 R N 0.178 120.677 120.500 -0.002 0.000 2.446 292 R HA 0.380 4.722 4.340 0.003 0.000 0.254 292 R C -0.225 176.067 176.300 -0.012 0.000 0.918 292 R CA -0.003 56.093 56.100 -0.007 0.000 1.069 292 R CB 0.402 30.694 30.300 -0.012 0.000 1.194 292 R HN 0.034 nan 8.270 nan 0.000 0.534 293 L N 2.069 123.284 121.223 -0.014 0.000 2.260 293 L HA 0.358 4.699 4.340 0.003 0.000 0.289 293 L C 0.253 177.115 176.870 -0.012 0.000 1.057 293 L CA -0.588 54.241 54.840 -0.018 0.000 0.811 293 L CB 1.300 43.345 42.059 -0.024 0.000 1.184 293 L HN 0.083 nan 8.230 nan 0.000 0.429 294 S N 1.603 117.297 115.700 -0.009 0.000 2.592 294 S HA 0.134 4.606 4.470 0.003 0.000 0.271 294 S C 0.802 175.395 174.600 -0.011 0.000 1.326 294 S CA -0.774 57.422 58.200 -0.008 0.000 1.024 294 S CB 1.589 64.787 63.200 -0.004 0.000 0.921 294 S HN 0.601 nan 8.310 nan 0.000 0.527 295 Q N 1.471 121.263 119.800 -0.013 0.000 2.156 295 Q HA -0.148 4.194 4.340 0.003 0.000 0.211 295 Q C 2.444 178.436 176.000 -0.014 0.000 0.995 295 Q CA 2.609 58.402 55.803 -0.016 0.000 0.877 295 Q CB -1.436 27.291 28.738 -0.018 0.000 0.920 295 Q HN 1.052 nan 8.270 nan 0.000 0.416 296 T N -2.387 112.160 114.554 -0.011 0.000 2.812 296 T HA -0.148 4.203 4.350 0.003 0.000 0.264 296 T C 1.803 176.499 174.700 -0.007 0.000 1.042 296 T CA 1.077 63.172 62.100 -0.008 0.000 1.140 296 T CB -0.217 68.647 68.868 -0.005 0.000 0.870 296 T HN 0.224 nan 8.240 nan 0.000 0.445 297 Q N 0.186 119.982 119.800 -0.007 0.000 2.077 297 Q HA -0.096 4.246 4.340 0.003 0.000 0.206 297 Q C 2.203 178.195 176.000 -0.013 0.000 0.989 297 Q CA 1.373 57.172 55.803 -0.006 0.000 0.853 297 Q CB -0.384 28.349 28.738 -0.009 0.000 0.907 297 Q HN 0.386 nan 8.270 nan 0.000 0.418 298 L N 0.566 121.779 121.223 -0.017 0.000 1.941 298 L HA -0.284 4.058 4.340 0.003 0.000 0.224 298 L C 2.425 179.283 176.870 -0.019 0.000 1.081 298 L CA 2.046 56.873 54.840 -0.022 0.000 0.784 298 L CB -1.468 40.578 42.059 -0.023 0.000 0.894 298 L HN 0.261 nan 8.230 nan 0.000 0.436 299 R N -0.453 120.038 120.500 -0.016 0.000 2.159 299 R HA -0.271 4.070 4.340 0.003 0.000 0.249 299 R C 2.232 178.525 176.300 -0.011 0.000 1.136 299 R CA 2.244 58.336 56.100 -0.013 0.000 0.951 299 R CB -0.320 29.974 30.300 -0.011 0.000 0.876 299 R HN 0.541 nan 8.270 nan 0.000 0.440 300 Q N -0.489 119.307 119.800 -0.008 0.000 2.096 300 Q HA -0.221 4.120 4.340 0.003 0.000 0.208 300 Q C 2.147 178.144 176.000 -0.005 0.000 0.993 300 Q CA 1.968 57.769 55.803 -0.003 0.000 0.862 300 Q CB -0.318 28.421 28.738 0.002 0.000 0.915 300 Q HN 0.559 nan 8.270 nan 0.000 0.416 301 A N 0.394 123.208 122.820 -0.009 0.000 2.070 301 A HA -0.072 4.249 4.320 0.003 0.000 0.220 301 A C 2.252 179.826 177.584 -0.017 0.000 1.159 301 A CA 1.168 53.197 52.037 -0.013 0.000 0.656 301 A CB -0.219 18.766 19.000 -0.025 0.000 0.800 301 A HN 0.215 nan 8.150 nan 0.000 0.453 302 V N -0.940 118.963 119.914 -0.018 0.000 2.599 302 V HA -0.166 3.956 4.120 0.003 0.000 0.245 302 V C 2.483 178.567 176.094 -0.016 0.000 1.046 302 V CA 1.641 63.929 62.300 -0.019 0.000 1.065 302 V CB -0.670 31.141 31.823 -0.020 0.000 0.703 302 V HN 0.685 nan 8.190 nan 0.000 0.464 303 Q N 0.082 119.874 119.800 -0.012 0.000 2.050 303 Q HA -0.162 4.179 4.340 0.003 0.000 0.202 303 Q C 2.300 178.292 176.000 -0.012 0.000 0.980 303 Q CA 1.773 57.569 55.803 -0.011 0.000 0.840 303 Q CB -0.137 28.596 28.738 -0.008 0.000 0.898 303 Q HN 0.564 nan 8.270 nan 0.000 0.424 304 L N 0.290 121.508 121.223 -0.008 0.000 1.989 304 L HA -0.258 4.083 4.340 0.003 0.000 0.211 304 L C 2.508 179.371 176.870 -0.012 0.000 1.071 304 L CA 1.145 55.982 54.840 -0.005 0.000 0.749 304 L CB -0.498 41.564 42.059 0.005 0.000 0.890 304 L HN 0.380 nan 8.230 nan 0.000 0.431 305 L N -0.698 120.519 121.223 -0.011 0.000 1.997 305 L HA -0.336 4.006 4.340 0.003 0.000 0.216 305 L C 2.608 179.461 176.870 -0.028 0.000 1.074 305 L CA 2.163 56.993 54.840 -0.016 0.000 0.763 305 L CB -0.486 41.562 42.059 -0.018 0.000 0.890 305 L HN 0.386 nan 8.230 nan 0.000 0.434 306 T N -0.969 113.569 114.554 -0.026 0.000 2.580 306 T HA -0.302 4.050 4.350 0.003 0.000 0.265 306 T C 1.844 176.522 174.700 -0.037 0.000 1.063 306 T CA 1.725 63.806 62.100 -0.031 0.000 1.170 306 T CB -0.395 68.458 68.868 -0.025 0.000 0.863 306 T HN 0.298 nan 8.240 nan 0.000 0.418 307 R N 0.541 121.022 120.500 -0.031 0.000 2.133 307 R HA -0.177 4.165 4.340 0.003 0.000 0.245 307 R C 2.797 179.068 176.300 -0.047 0.000 1.137 307 R CA 2.177 58.257 56.100 -0.034 0.000 0.947 307 R CB -1.123 29.163 30.300 -0.024 0.000 0.865 307 R HN 0.436 nan 8.270 nan 0.000 0.437 308 T N 0.507 115.033 114.554 -0.047 0.000 2.555 308 T HA -0.271 4.081 4.350 0.003 0.000 0.264 308 T C 1.663 176.312 174.700 -0.086 0.000 1.083 308 T CA 1.846 63.906 62.100 -0.067 0.000 1.179 308 T CB -0.493 68.336 68.868 -0.066 0.000 0.863 308 T HN 0.414 nan 8.240 nan 0.000 0.412 309 E N 1.165 121.319 120.200 -0.078 0.000 2.108 309 E HA -0.198 4.153 4.350 0.003 0.000 0.203 309 E C 2.034 178.574 176.600 -0.100 0.000 1.022 309 E CA 1.537 57.886 56.400 -0.085 0.000 0.823 309 E CB -0.720 28.942 29.700 -0.063 0.000 0.744 309 E HN 0.535 nan 8.360 nan 0.000 0.456 310 L N -0.259 120.911 121.223 -0.087 0.000 1.973 310 L HA -0.120 4.222 4.340 0.003 0.000 0.208 310 L C 2.428 179.222 176.870 -0.128 0.000 1.073 310 L CA 2.261 57.042 54.840 -0.098 0.000 0.746 310 L CB -0.924 41.094 42.059 -0.068 0.000 0.891 310 L HN 0.181 nan 8.230 nan 0.000 0.433 311 T N 0.295 114.789 114.554 -0.099 0.000 2.848 311 T HA -0.228 4.124 4.350 0.003 0.000 0.269 311 T C 1.658 176.277 174.700 -0.135 0.000 1.081 311 T CA 1.742 63.783 62.100 -0.098 0.000 1.125 311 T CB -0.332 68.497 68.868 -0.064 0.000 0.848 311 T HN 0.258 nan 8.240 nan 0.000 0.503 312 L N 0.502 121.635 121.223 -0.150 0.000 2.072 312 L HA 0.185 4.526 4.340 0.003 0.000 0.205 312 L C 1.840 178.543 176.870 -0.278 0.000 1.079 312 L CA 1.838 56.578 54.840 -0.167 0.000 0.752 312 L CB -0.173 41.798 42.059 -0.147 0.000 0.906 312 L HN -0.055 nan 8.230 nan 0.000 0.436 313 K N -1.469 118.717 120.400 -0.356 0.000 2.397 313 K HA 0.141 4.462 4.320 0.003 0.000 0.202 313 K C 1.440 177.450 176.600 -0.982 0.000 1.022 313 K CA 0.118 56.021 56.287 -0.640 0.000 1.141 313 K CB 0.282 32.583 32.500 -0.331 0.000 0.857 313 K HN 0.371 nan 8.250 nan 0.000 0.514 314 Q N -0.623 118.785 119.800 -0.652 0.000 2.245 314 Q HA 0.069 4.410 4.340 0.003 0.000 0.250 314 Q C -0.464 175.450 176.000 -0.144 0.000 0.830 314 Q CA 0.364 55.943 55.803 -0.374 0.000 0.950 314 Q CB 1.083 29.730 28.738 -0.152 0.000 1.124 314 Q HN 0.112 nan 8.270 nan 0.000 0.502 315 D N -0.159 120.149 120.400 -0.154 0.000 2.940 315 D HA 0.078 4.719 4.640 0.003 0.000 0.366 315 D C -1.132 175.243 176.300 0.125 0.000 1.446 315 D CA -0.362 53.688 54.000 0.083 0.000 0.780 315 D CB 0.116 40.935 40.800 0.033 0.000 1.206 315 D HN 0.104 nan 8.370 nan 0.000 0.454 316 Y N 1.623 121.924 120.300 0.001 0.000 2.488 316 Y HA 0.046 4.597 4.550 0.003 0.000 0.401 316 Y C 1.618 177.523 175.900 0.009 0.000 1.193 316 Y CA 0.836 58.938 58.100 0.002 0.000 1.655 316 Y CB -1.350 37.112 38.460 0.003 0.000 1.248 316 Y HN 0.322 nan 8.280 nan 0.000 0.374 317 G N 2.001 110.860 108.800 0.099 0.000 2.756 317 G HA2 -0.061 3.900 3.960 0.003 0.000 0.151 317 G HA3 -0.061 3.900 3.960 0.003 0.000 0.151 317 G C -0.002 174.940 174.900 0.069 0.000 1.071 317 G CA -0.279 44.873 45.100 0.088 0.000 0.881 317 G HN 0.735 nan 8.290 nan 0.000 0.517 318 Q N 0.118 119.944 119.800 0.043 0.000 2.225 318 Q HA 0.497 4.838 4.340 0.003 0.000 0.259 318 Q C 0.966 176.997 176.000 0.051 0.000 0.872 318 Q CA 0.651 56.477 55.803 0.038 0.000 1.042 318 Q CB -0.098 28.649 28.738 0.015 0.000 1.142 318 Q HN 1.763 nan 8.270 nan 0.000 0.463 319 S N -2.075 113.678 115.700 0.089 0.000 3.430 319 S HA -0.191 4.280 4.470 0.003 0.000 0.442 319 S C 0.564 175.234 174.600 0.116 0.000 0.845 319 S CA 0.341 58.639 58.200 0.164 0.000 1.357 319 S CB -2.005 61.278 63.200 0.139 0.000 0.925 319 S HN 0.360 nan 8.310 nan 0.000 0.642 320 V N 1.669 121.589 119.914 0.010 0.000 2.427 320 V HA -0.158 3.963 4.120 0.003 0.000 0.248 320 V C 2.174 178.189 176.094 -0.132 0.000 1.051 320 V CA 2.353 64.577 62.300 -0.126 0.000 1.048 320 V CB -0.929 30.730 31.823 -0.274 0.000 0.666 320 V HN 0.911 nan 8.190 nan 0.000 0.456 321 W N 0.274 121.532 121.300 -0.070 0.000 2.274 321 W HA -0.351 4.310 4.660 0.002 0.000 0.314 321 W C 2.505 178.981 176.519 -0.071 0.000 1.254 321 W CA 2.093 59.380 57.345 -0.097 0.000 1.265 321 W CB -1.399 27.999 29.460 -0.103 0.000 1.141 321 W HN 0.287 nan 8.180 nan 0.000 0.505 322 A N 0.534 123.455 122.820 0.168 0.000 1.859 322 A HA -0.361 3.960 4.320 0.003 0.000 0.218 322 A C 1.904 179.520 177.584 0.054 0.000 1.242 322 A CA 2.504 54.596 52.037 0.091 0.000 0.661 322 A CB -1.239 17.800 19.000 0.065 0.000 0.842 322 A HN 0.424 nan 8.150 nan 0.000 0.455 323 E N -0.521 119.692 120.200 0.023 0.000 2.065 323 E HA -0.234 4.117 4.350 0.003 0.000 0.201 323 E C 2.098 178.708 176.600 0.017 0.000 1.016 323 E CA 1.443 57.849 56.400 0.010 0.000 0.818 323 E CB -0.443 29.249 29.700 -0.014 0.000 0.749 323 E HN 0.627 nan 8.360 nan 0.000 0.453 324 L N 0.747 121.957 121.223 -0.020 0.000 2.034 324 L HA -0.298 4.043 4.340 0.003 0.000 0.217 324 L C 2.719 179.635 176.870 0.078 0.000 1.077 324 L CA 1.737 56.577 54.840 0.000 0.000 0.769 324 L CB -0.527 41.427 42.059 -0.176 0.000 0.890 324 L HN 0.252 nan 8.230 nan 0.000 0.435 325 E N -0.135 120.099 120.200 0.057 0.000 2.049 325 E HA -0.227 4.125 4.350 0.003 0.000 0.198 325 E C 2.101 178.760 176.600 0.099 0.000 1.007 325 E CA 1.494 57.943 56.400 0.082 0.000 0.809 325 E CB -0.294 29.446 29.700 0.067 0.000 0.749 325 E HN 0.470 nan 8.360 nan 0.000 0.450 326 G N 1.943 110.789 108.800 0.075 0.000 2.545 326 G HA2 -0.326 3.636 3.960 0.003 0.000 0.217 326 G HA3 -0.326 3.636 3.960 0.003 0.000 0.217 326 G C 1.582 176.534 174.900 0.086 0.000 1.218 326 G CA 0.959 46.102 45.100 0.071 0.000 0.787 326 G HN 0.361 nan 8.290 nan 0.000 0.571 327 L N 1.007 122.280 121.223 0.083 0.000 2.026 327 L HA -0.326 4.016 4.340 0.003 0.000 0.231 327 L C 3.270 180.204 176.870 0.108 0.000 1.095 327 L CA 2.940 57.834 54.840 0.089 0.000 0.810 327 L CB -0.596 41.529 42.059 0.111 0.000 0.909 327 L HN 0.444 nan 8.230 nan 0.000 0.444 328 S N -0.036 115.773 115.700 0.181 0.000 2.368 328 S HA -0.306 4.165 4.470 0.003 0.000 0.226 328 S C 1.866 176.527 174.600 0.102 0.000 1.044 328 S CA 1.897 60.202 58.200 0.175 0.000 1.062 328 S CB -1.097 62.313 63.200 0.350 0.000 0.931 328 S HN 0.491 nan 8.310 nan 0.000 0.440 329 L N 0.899 122.200 121.223 0.129 0.000 2.197 329 L HA -0.110 4.232 4.340 0.003 0.000 0.215 329 L C 2.637 179.593 176.870 0.144 0.000 1.095 329 L CA 0.853 55.788 54.840 0.158 0.000 0.764 329 L CB -0.495 41.665 42.059 0.169 0.000 0.897 329 L HN 0.324 nan 8.230 nan 0.000 0.436 330 L N -0.152 121.123 121.223 0.087 0.000 2.027 330 L HA -0.173 4.169 4.340 0.003 0.000 0.206 330 L C 2.083 178.959 176.870 0.009 0.000 1.074 330 L CA 1.786 56.662 54.840 0.060 0.000 0.745 330 L CB -0.608 41.475 42.059 0.040 0.000 0.898 330 L HN 0.271 nan 8.230 nan 0.000 0.433 331 L N -0.746 120.463 121.223 -0.023 0.000 2.749 331 L HA -0.146 4.196 4.340 0.003 0.000 0.245 331 L C 1.513 178.305 176.870 -0.129 0.000 1.156 331 L CA 0.163 54.962 54.840 -0.069 0.000 0.890 331 L CB -0.881 41.126 42.059 -0.087 0.000 1.036 331 L HN 0.432 nan 8.230 nan 0.000 0.441 332 C N -2.000 117.174 119.300 -0.211 0.000 3.642 332 C HA 0.310 4.771 4.460 0.003 0.000 0.305 332 C C 0.762 175.278 174.990 -0.789 0.000 1.492 332 C CA -0.425 58.292 59.018 -0.503 0.000 1.809 332 C CB -0.191 27.164 27.740 -0.643 0.000 2.639 332 C HN 0.436 nan 8.230 nan 0.000 0.672 333 H N -0.270 118.803 119.070 0.006 0.000 2.990 333 H HA 0.283 4.840 4.556 0.002 0.000 0.336 333 H C -0.898 174.432 175.328 0.004 0.000 1.306 333 H CA -0.646 55.405 56.048 0.006 0.000 1.118 333 H CB 0.741 30.508 29.762 0.009 0.000 1.856 333 H HN 0.032 nan 8.280 nan 0.000 0.538 334 K N 1.897 122.378 120.400 0.135 0.000 2.380 334 K HA 0.154 4.475 4.320 0.003 0.000 0.267 334 K C -2.043 174.598 176.600 0.068 0.000 0.990 334 K CA -0.939 55.390 56.287 0.070 0.000 0.946 334 K CB 0.218 32.747 32.500 0.048 0.000 0.937 334 K HN 0.367 nan 8.250 nan 0.000 0.491 335 P HA 0.398 nan 4.420 nan 0.000 0.307 335 P C -0.661 176.652 177.300 0.022 0.000 1.307 335 P CA -0.631 62.489 63.100 0.035 0.000 0.814 335 P CB 0.992 32.708 31.700 0.027 0.000 1.311 336 L N -1.929 119.304 121.223 0.018 0.000 2.606 336 L HA 0.780 5.122 4.340 0.003 0.000 0.255 336 L C 0.751 177.626 176.870 0.008 0.000 1.501 336 L CA -1.044 53.803 54.840 0.011 0.000 1.593 336 L CB -0.877 41.188 42.059 0.009 0.000 2.049 336 L HN 0.412 nan 8.230 nan 0.000 0.576 337 A N -1.183 121.641 122.820 0.006 0.000 2.631 337 A HA 0.495 4.816 4.320 0.003 0.000 0.294 337 A C -0.240 177.346 177.584 0.004 0.000 1.156 337 A CA -0.187 51.853 52.037 0.004 0.000 0.963 337 A CB -0.275 18.727 19.000 0.003 0.000 1.202 337 A HN 0.776 nan 8.150 nan 0.000 0.523 338 D N 0.000 120.403 120.400 0.005 0.000 6.856 338 D HA 0.000 4.642 4.640 0.003 0.000 0.175 338 D CA 0.000 54.002 54.000 0.004 0.000 0.868 338 D CB 0.000 40.802 40.800 0.003 0.000 0.688 338 D HN 0.000 nan 8.370 nan 0.000 0.683