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 3ikh_1_B DATA FIRST_RESID -1 DATA SEQUENCE LXXRVYVTGN ITVDETWSIP DIPKKGASIH GVKVSQDIGG KGANQAIILS DATA SEQUENCE RCGIETRLIA ATGNDSNGAW IRQQIKNEPL XLLPDGHFNQ HSDTSIILNS DATA SEQUENCE AXXDNAIITT TAAADTFSLD EXIPHXADAV AGDILLQQGN FSLDKTRALF DATA SEQUENCE QYARSRGXTT VFNPSPVNPD FCHLWPLIDI AVVNESEAEL LQPYGVKTLV DATA SEQUENCE ITQGAAGAWL VQEGQRQFCP AVPAEALDTT GAGDTFLAVX LASALLRGVA DATA SEQUENCE PDALALAHAS RAAAITVSRR GTLSAFPGSR ELAALLT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.871 176.870 0.002 0.000 1.165 -1 L CA 0.000 54.851 54.840 0.019 0.000 0.813 -1 L CB 0.000 42.071 42.059 0.020 0.000 0.961 3 V N 4.730 124.573 119.914 -0.119 0.000 2.370 3 V HA 0.449 4.569 4.120 0.000 0.000 0.283 3 V C -0.931 175.087 176.094 -0.128 0.000 1.023 3 V CA -0.450 61.826 62.300 -0.040 0.000 0.857 3 V CB 1.216 33.040 31.823 0.002 0.000 0.985 3 V HN 0.555 nan 8.190 nan 0.000 0.443 4 Y N 3.261 123.604 120.300 0.071 0.000 2.330 4 Y HA 0.623 5.173 4.550 0.000 0.000 0.336 4 Y C 0.081 176.032 175.900 0.085 0.000 1.036 4 Y CA -0.673 57.475 58.100 0.079 0.000 1.125 4 Y CB 2.017 40.529 38.460 0.086 0.000 1.194 4 Y HN 0.359 nan 8.280 nan 0.000 0.469 5 V N 2.826 122.874 119.914 0.223 0.000 2.409 5 V HA 0.324 4.444 4.120 0.000 0.000 0.290 5 V C -0.464 175.750 176.094 0.200 0.000 1.017 5 V CA -1.007 61.400 62.300 0.178 0.000 0.841 5 V CB 1.574 33.473 31.823 0.126 0.000 1.003 5 V HN 0.838 nan 8.190 nan 0.000 0.426 6 T N 1.554 116.228 114.554 0.200 0.000 2.743 6 T HA 0.850 5.200 4.350 0.000 0.000 0.292 6 T C 0.317 175.237 174.700 0.366 0.000 0.972 6 T CA 0.112 62.381 62.100 0.282 0.000 0.967 6 T CB 1.538 70.512 68.868 0.178 0.000 0.926 6 T HN 1.082 nan 8.240 nan 0.000 0.459 7 G N 3.200 112.213 108.800 0.354 0.000 2.588 7 G HA2 0.534 4.494 3.960 0.000 0.000 0.281 7 G HA3 0.534 4.494 3.960 0.000 0.000 0.281 7 G C -1.504 173.384 174.900 -0.020 0.000 1.223 7 G CA -0.857 44.247 45.100 0.007 0.000 0.871 7 G HN 0.929 nan 8.290 nan 0.000 0.492 8 N N -0.685 117.940 118.700 -0.124 0.000 2.471 8 N HA 0.773 5.514 4.740 0.000 0.000 0.288 8 N C -1.038 174.473 175.510 0.001 0.000 1.220 8 N CA -0.858 52.152 53.050 -0.068 0.000 0.893 8 N CB 2.470 40.879 38.487 -0.130 0.000 1.256 8 N HN 0.808 nan 8.380 nan 0.000 0.534 9 I N -0.874 119.699 120.570 0.005 0.000 2.692 9 I HA 0.532 4.702 4.170 0.000 0.000 0.293 9 I C -1.045 175.111 176.117 0.065 0.000 1.200 9 I CA -0.159 61.171 61.300 0.050 0.000 1.036 9 I CB 1.922 39.958 38.000 0.060 0.000 1.258 9 I HN 0.989 nan 8.210 nan 0.000 0.421 10 T N 3.293 117.918 114.554 0.118 0.000 2.696 10 T HA 0.669 5.019 4.350 0.000 0.000 0.291 10 T C -1.393 173.438 174.700 0.218 0.000 1.095 10 T CA -0.698 61.496 62.100 0.158 0.000 1.026 10 T CB 1.726 70.659 68.868 0.109 0.000 1.390 10 T HN 0.277 nan 8.240 nan 0.000 0.513 11 V N 1.991 122.031 119.914 0.210 0.000 2.378 11 V HA 0.432 4.552 4.120 0.000 0.000 0.288 11 V C -1.096 175.062 176.094 0.105 0.000 1.016 11 V CA -0.713 61.697 62.300 0.184 0.000 0.840 11 V CB 1.360 33.246 31.823 0.104 0.000 0.994 11 V HN 0.897 nan 8.190 nan 0.000 0.431 12 D N 4.290 124.746 120.400 0.094 0.000 2.359 12 D HA 0.335 4.975 4.640 0.000 0.000 0.230 12 D C 0.040 176.369 176.300 0.048 0.000 1.118 12 D CA -0.057 53.985 54.000 0.070 0.000 0.844 12 D CB 1.316 42.155 40.800 0.066 0.000 1.059 12 D HN 0.544 nan 8.370 nan 0.000 0.493 13 E N 1.040 121.291 120.200 0.085 0.000 2.134 13 E HA 0.272 4.622 4.350 0.000 0.000 0.278 13 E C -0.453 176.292 176.600 0.242 0.000 0.959 13 E CA -0.470 56.014 56.400 0.140 0.000 0.783 13 E CB 1.369 31.244 29.700 0.291 0.000 1.095 13 E HN 0.152 nan 8.360 nan 0.000 0.399 14 T N 3.485 118.117 114.554 0.130 0.000 2.733 14 T HA 0.264 4.614 4.350 0.000 0.000 0.294 14 T C -0.963 173.807 174.700 0.117 0.000 0.956 14 T CA -0.507 61.676 62.100 0.138 0.000 0.987 14 T CB 0.183 69.071 68.868 0.034 0.000 0.920 14 T HN 0.263 nan 8.240 nan 0.000 0.470 15 W N 1.652 122.935 121.300 -0.028 0.000 2.639 15 W HA 0.635 5.295 4.660 0.000 0.000 0.347 15 W C 0.327 176.837 176.519 -0.015 0.000 1.067 15 W CA -0.839 56.492 57.345 -0.024 0.000 1.218 15 W CB 1.466 30.913 29.460 -0.022 0.000 1.393 15 W HN 0.434 nan 8.180 nan 0.000 0.557 16 S N 3.874 119.682 115.700 0.180 0.000 2.478 16 S HA 0.831 5.301 4.470 0.000 0.000 0.312 16 S C -0.867 173.812 174.600 0.132 0.000 1.094 16 S CA -0.566 57.702 58.200 0.112 0.000 1.081 16 S CB -0.161 63.064 63.200 0.042 0.000 1.007 16 S HN 0.420 nan 8.310 nan 0.000 0.475 17 I N 1.944 122.580 120.570 0.109 0.000 2.994 17 I HA 0.585 4.755 4.170 0.000 0.000 0.306 17 I C -2.614 173.540 176.117 0.062 0.000 1.195 17 I CA -2.739 58.619 61.300 0.097 0.000 1.001 17 I CB 1.767 39.827 38.000 0.100 0.000 1.244 17 I HN 0.280 nan 8.210 nan 0.000 0.437 18 P HA -0.108 nan 4.420 nan 0.000 0.215 18 P C -0.811 176.507 177.300 0.030 0.000 1.157 18 P CA 1.647 64.770 63.100 0.039 0.000 0.868 18 P CB -0.020 31.703 31.700 0.038 0.000 0.788 19 D N -3.460 116.957 120.400 0.028 0.000 2.783 19 D HA 0.012 4.652 4.640 0.000 0.000 0.253 19 D C -0.687 175.618 176.300 0.010 0.000 1.206 19 D CA -0.677 53.334 54.000 0.018 0.000 0.740 19 D CB 0.077 40.885 40.800 0.013 0.000 1.313 19 D HN -0.128 nan 8.370 nan 0.000 0.427 20 I N 1.311 121.882 120.570 0.001 0.000 2.906 20 I HA 0.017 4.187 4.170 0.000 0.000 0.301 20 I C -1.456 174.652 176.117 -0.015 0.000 1.221 20 I CA -0.482 60.811 61.300 -0.012 0.000 1.435 20 I CB -0.178 37.812 38.000 -0.016 0.000 1.345 20 I HN 0.178 nan 8.210 nan 0.000 0.558 21 P HA 0.196 nan 4.420 nan 0.000 0.275 21 P C -0.812 176.471 177.300 -0.027 0.000 1.228 21 P CA -0.465 62.620 63.100 -0.026 0.000 0.786 21 P CB 0.976 32.654 31.700 -0.036 0.000 0.927 22 K N 1.343 121.729 120.400 -0.023 0.000 2.102 22 K HA 0.240 4.560 4.320 0.000 0.000 0.244 22 K C 0.549 177.134 176.600 -0.026 0.000 1.021 22 K CA -0.703 55.571 56.287 -0.022 0.000 0.913 22 K CB 0.657 33.147 32.500 -0.016 0.000 1.062 22 K HN 0.338 nan 8.250 nan 0.000 0.485 23 K N 0.223 120.609 120.400 -0.024 0.000 2.485 23 K HA -0.036 4.284 4.320 0.000 0.000 0.277 23 K C 0.944 177.530 176.600 -0.023 0.000 0.990 23 K CA 0.943 57.215 56.287 -0.025 0.000 0.994 23 K CB 0.270 32.757 32.500 -0.021 0.000 0.906 23 K HN 0.908 nan 8.250 nan 0.000 0.488 24 G N 0.889 109.674 108.800 -0.026 0.000 2.267 24 G HA2 -0.342 3.619 3.960 0.000 0.000 0.257 24 G HA3 -0.342 3.619 3.960 0.000 0.000 0.257 24 G C 0.247 175.130 174.900 -0.028 0.000 0.998 24 G CA 0.203 45.289 45.100 -0.024 0.000 0.620 24 G HN 0.863 nan 8.290 nan 0.000 0.529 25 A N -0.252 122.549 122.820 -0.031 0.000 2.322 25 A HA 0.784 5.105 4.320 0.000 0.000 0.269 25 A C 0.506 178.062 177.584 -0.048 0.000 1.094 25 A CA 0.970 52.986 52.037 -0.035 0.000 0.807 25 A CB 1.156 20.138 19.000 -0.030 0.000 1.047 25 A HN 1.588 nan 8.150 nan 0.000 0.487 26 S N 0.474 116.138 115.700 -0.060 0.000 2.672 26 S HA 0.641 5.111 4.470 0.000 0.000 0.291 26 S C -0.738 173.788 174.600 -0.125 0.000 1.145 26 S CA -0.535 57.613 58.200 -0.087 0.000 1.013 26 S CB 0.066 63.214 63.200 -0.088 0.000 1.017 26 S HN 1.246 nan 8.310 nan 0.000 0.487 27 I N 1.400 121.889 120.570 -0.135 0.000 3.239 27 I HA 0.700 4.870 4.170 0.000 0.000 0.314 27 I C -0.799 175.207 176.117 -0.186 0.000 1.126 27 I CA -0.952 60.257 61.300 -0.152 0.000 0.973 27 I CB 1.107 39.083 38.000 -0.040 0.000 1.252 27 I HN 0.616 nan 8.210 nan 0.000 0.463 28 H N -0.004 119.093 119.070 0.045 0.000 2.483 28 H HA 0.864 5.420 4.556 0.000 0.000 0.338 28 H C 0.100 175.481 175.328 0.089 0.000 1.152 28 H CA -0.039 56.046 56.048 0.063 0.000 1.264 28 H CB 1.707 31.494 29.762 0.041 0.000 1.510 28 H HN 1.006 nan 8.280 nan 0.000 0.530 29 G N -0.050 108.911 108.800 0.269 0.000 2.727 29 G HA2 0.499 4.459 3.960 0.000 0.000 0.289 29 G HA3 0.499 4.459 3.960 0.000 0.000 0.289 29 G C -1.678 173.307 174.900 0.142 0.000 1.418 29 G CA -0.630 44.617 45.100 0.245 0.000 0.818 29 G HN 0.521 nan 8.290 nan 0.000 0.486 30 V N 0.567 120.519 119.914 0.064 0.000 2.483 30 V HA 0.408 4.528 4.120 0.000 0.000 0.297 30 V C 0.064 175.949 176.094 -0.348 0.000 1.027 30 V CA -0.902 61.324 62.300 -0.122 0.000 0.855 30 V CB 1.642 33.418 31.823 -0.077 0.000 0.995 30 V HN 0.743 nan 8.190 nan 0.000 0.424 31 K N 4.073 124.057 120.400 -0.694 0.000 2.110 31 K HA 0.257 4.577 4.320 0.000 0.000 0.260 31 K C 0.863 177.141 176.600 -0.538 0.000 1.126 31 K CA -0.198 55.441 56.287 -1.080 0.000 1.005 31 K CB 0.570 32.339 32.500 -1.217 0.000 1.336 31 K HN 0.566 nan 8.250 nan 0.000 0.369 32 V N 2.017 121.714 119.914 -0.361 0.000 2.214 32 V HA -0.252 3.868 4.120 0.000 0.000 0.247 32 V C 0.976 176.958 176.094 -0.187 0.000 1.051 32 V CA 1.941 64.121 62.300 -0.200 0.000 1.003 32 V CB -0.553 31.206 31.823 -0.107 0.000 0.635 32 V HN 0.924 nan 8.190 nan 0.000 0.447 33 S N -2.211 113.382 115.700 -0.178 0.000 2.688 33 S HA 0.665 5.136 4.470 0.000 0.000 0.275 33 S C -1.125 173.381 174.600 -0.157 0.000 1.175 33 S CA -0.801 57.313 58.200 -0.145 0.000 0.818 33 S CB 2.857 66.009 63.200 -0.079 0.000 1.157 33 S HN 0.333 nan 8.310 nan 0.000 0.482 34 Q N -0.204 119.505 119.800 -0.153 0.000 2.315 34 Q HA 0.623 4.963 4.340 0.000 0.000 0.273 34 Q C -2.198 173.784 176.000 -0.031 0.000 1.053 34 Q CA -0.493 55.178 55.803 -0.220 0.000 0.817 34 Q CB 2.052 30.448 28.738 -0.570 0.000 1.326 34 Q HN 0.730 nan 8.270 nan 0.000 0.423 35 D N 1.556 121.997 120.400 0.069 0.000 2.602 35 D HA 0.445 5.085 4.640 0.000 0.000 0.236 35 D C -0.897 175.598 176.300 0.326 0.000 1.209 35 D CA -0.442 53.705 54.000 0.246 0.000 0.831 35 D CB 1.907 42.740 40.800 0.056 0.000 1.478 35 D HN 0.473 nan 8.370 nan 0.000 0.438 36 I N 1.166 121.916 120.570 0.300 0.000 2.529 36 I HA 0.464 4.634 4.170 0.000 0.000 0.284 36 I C 1.138 177.342 176.117 0.144 0.000 1.082 36 I CA 0.377 61.817 61.300 0.233 0.000 1.406 36 I CB 0.990 39.050 38.000 0.101 0.000 1.405 36 I HN 0.339 nan 8.210 nan 0.000 0.548 37 G N 2.997 111.889 108.800 0.154 0.000 3.086 37 G HA2 0.739 4.699 3.960 0.000 0.000 0.282 37 G HA3 0.739 4.699 3.960 0.000 0.000 0.282 37 G C -0.601 174.378 174.900 0.131 0.000 1.343 37 G CA -0.478 44.704 45.100 0.137 0.000 0.895 37 G HN 0.993 nan 8.290 nan 0.000 0.557 38 G N -0.944 107.926 108.800 0.116 0.000 3.225 38 G HA2 -0.077 3.884 3.960 0.000 0.000 0.686 38 G HA3 -0.077 3.884 3.960 0.000 0.000 0.686 38 G C 0.462 175.413 174.900 0.086 0.000 1.105 38 G CA 0.309 45.456 45.100 0.079 0.000 0.831 38 G HN 0.722 nan 8.290 nan 0.000 0.578 39 K N 1.151 121.584 120.400 0.056 0.000 2.063 39 K HA -0.132 4.188 4.320 0.000 0.000 0.208 39 K C 2.817 179.446 176.600 0.049 0.000 1.048 39 K CA 1.875 58.193 56.287 0.053 0.000 0.928 39 K CB -0.153 32.365 32.500 0.030 0.000 0.713 39 K HN 0.741 nan 8.250 nan 0.000 0.442 40 G N 1.325 110.143 108.800 0.030 0.000 2.433 40 G HA2 -0.279 3.681 3.960 0.000 0.000 0.216 40 G HA3 -0.279 3.681 3.960 0.000 0.000 0.216 40 G C 1.672 176.613 174.900 0.070 0.000 1.186 40 G CA 1.065 46.193 45.100 0.047 0.000 0.779 40 G HN 0.371 nan 8.290 nan 0.000 0.543 41 A N 1.276 124.143 122.820 0.079 0.000 1.877 41 A HA -0.111 4.209 4.320 0.000 0.000 0.216 41 A C 2.314 179.970 177.584 0.120 0.000 1.186 41 A CA 2.049 54.143 52.037 0.095 0.000 0.620 41 A CB -0.563 18.498 19.000 0.103 0.000 0.822 41 A HN 0.354 nan 8.150 nan 0.000 0.443 42 N N 0.132 118.924 118.700 0.154 0.000 2.036 42 N HA -0.203 4.537 4.740 0.000 0.000 0.195 42 N C 1.919 177.439 175.510 0.016 0.000 1.037 42 N CA 1.932 55.096 53.050 0.190 0.000 0.855 42 N CB -0.608 38.001 38.487 0.202 0.000 1.033 42 N HN 0.694 nan 8.380 nan 0.000 0.423 43 Q N 0.146 119.951 119.800 0.008 0.000 2.079 43 Q HA 0.041 4.381 4.340 0.000 0.000 0.200 43 Q C 2.131 178.135 176.000 0.006 0.000 0.974 43 Q CA 1.473 57.267 55.803 -0.015 0.000 0.840 43 Q CB -0.176 28.574 28.738 0.020 0.000 0.898 43 Q HN 0.418 nan 8.270 nan 0.000 0.430 44 A N 0.991 123.833 122.820 0.036 0.000 1.902 44 A HA -0.161 4.159 4.320 0.000 0.000 0.217 44 A C 2.055 179.655 177.584 0.027 0.000 1.181 44 A CA 1.102 53.160 52.037 0.035 0.000 0.623 44 A CB -0.608 18.424 19.000 0.052 0.000 0.818 44 A HN 0.287 nan 8.150 nan 0.000 0.443 45 I N -0.332 120.266 120.570 0.047 0.000 2.226 45 I HA -0.252 3.918 4.170 0.000 0.000 0.245 45 I C 2.286 178.425 176.117 0.036 0.000 1.100 45 I CA 1.297 62.630 61.300 0.055 0.000 1.374 45 I CB -0.326 37.739 38.000 0.108 0.000 1.057 45 I HN 0.304 nan 8.210 nan 0.000 0.413 46 I N 0.412 120.987 120.570 0.008 0.000 2.226 46 I HA -0.301 3.869 4.170 0.000 0.000 0.245 46 I C 2.507 178.604 176.117 -0.033 0.000 1.100 46 I CA 1.408 62.687 61.300 -0.036 0.000 1.374 46 I CB -0.299 37.613 38.000 -0.146 0.000 1.057 46 I HN 0.204 nan 8.210 nan 0.000 0.413 47 L N 0.554 121.759 121.223 -0.029 0.000 2.012 47 L HA -0.266 4.074 4.340 0.000 0.000 0.210 47 L C 2.884 179.741 176.870 -0.021 0.000 1.073 47 L CA 2.045 56.871 54.840 -0.024 0.000 0.748 47 L CB -0.601 41.451 42.059 -0.012 0.000 0.891 47 L HN 0.399 nan 8.230 nan 0.000 0.431 48 S N -0.395 115.297 115.700 -0.013 0.000 2.382 48 S HA -0.204 4.266 4.470 0.000 0.000 0.228 48 S C 2.027 176.619 174.600 -0.014 0.000 1.027 48 S CA 0.823 59.014 58.200 -0.015 0.000 0.991 48 S CB -0.448 62.746 63.200 -0.010 0.000 0.823 48 S HN 0.372 nan 8.310 nan 0.000 0.469 49 R N -0.084 120.412 120.500 -0.007 0.000 2.189 49 R HA 0.093 4.433 4.340 0.000 0.000 0.223 49 R C 1.868 178.156 176.300 -0.020 0.000 1.092 49 R CA 1.207 57.304 56.100 -0.006 0.000 0.989 49 R CB -0.689 29.617 30.300 0.010 0.000 0.876 49 R HN 0.469 nan 8.270 nan 0.000 0.457 50 C N -0.397 118.885 119.300 -0.029 0.000 2.562 50 C HA 0.191 4.651 4.460 0.000 0.000 0.266 50 C C 1.517 176.484 174.990 -0.038 0.000 1.382 50 C CA 0.632 59.624 59.018 -0.042 0.000 1.742 50 C CB -0.596 27.113 27.740 -0.051 0.000 1.812 50 C HN 0.807 nan 8.230 nan 0.000 0.559 51 G N 0.481 109.263 108.800 -0.030 0.000 2.134 51 G HA2 -0.166 3.794 3.960 0.000 0.000 0.209 51 G HA3 -0.166 3.794 3.960 0.000 0.000 0.209 51 G C -0.169 174.715 174.900 -0.027 0.000 0.993 51 G CA -0.449 44.634 45.100 -0.028 0.000 0.669 51 G HN 0.364 nan 8.290 nan 0.000 0.519 52 I N 1.416 121.969 120.570 -0.028 0.000 2.371 52 I HA 0.262 4.433 4.170 0.000 0.000 0.290 52 I C 0.881 176.975 176.117 -0.037 0.000 1.028 52 I CA -1.041 60.242 61.300 -0.029 0.000 1.345 52 I CB 1.273 39.258 38.000 -0.025 0.000 1.407 52 I HN 0.362 nan 8.210 nan 0.000 0.501 53 E N 5.302 125.476 120.200 -0.043 0.000 2.292 53 E HA 0.118 4.468 4.350 0.000 0.000 0.265 53 E C -0.923 175.621 176.600 -0.094 0.000 1.093 53 E CA 0.226 56.590 56.400 -0.061 0.000 0.922 53 E CB 0.429 30.092 29.700 -0.061 0.000 1.001 53 E HN 0.587 nan 8.360 nan 0.000 0.444 54 T N 5.500 120.000 114.554 -0.090 0.000 2.876 54 T HA 0.492 4.842 4.350 0.000 0.000 0.289 54 T C -0.555 174.075 174.700 -0.116 0.000 1.014 54 T CA -0.827 61.210 62.100 -0.106 0.000 0.986 54 T CB 1.287 70.126 68.868 -0.049 0.000 1.021 54 T HN 0.394 nan 8.240 nan 0.000 0.458 55 R N 1.657 122.062 120.500 -0.158 0.000 2.476 55 R HA 0.523 4.863 4.340 0.000 0.000 0.305 55 R C -1.457 174.858 176.300 0.025 0.000 0.965 55 R CA -0.974 55.073 56.100 -0.089 0.000 0.867 55 R CB 1.985 32.183 30.300 -0.169 0.000 1.176 55 R HN 0.346 nan 8.270 nan 0.000 0.447 56 L N 4.758 126.014 121.223 0.055 0.000 2.282 56 L HA 0.486 4.826 4.340 0.000 0.000 0.288 56 L C -0.797 176.152 176.870 0.131 0.000 1.033 56 L CA -0.192 54.708 54.840 0.099 0.000 0.807 56 L CB 1.100 43.205 42.059 0.076 0.000 1.209 56 L HN 0.591 nan 8.230 nan 0.000 0.423 57 I N 6.177 126.869 120.570 0.204 0.000 2.337 57 I HA 0.668 4.839 4.170 0.000 0.000 0.285 57 I C -0.149 176.223 176.117 0.425 0.000 1.041 57 I CA -0.192 61.273 61.300 0.276 0.000 1.199 57 I CB 0.797 38.965 38.000 0.280 0.000 1.370 57 I HN 0.809 nan 8.210 nan 0.000 0.470 58 A N 4.751 127.759 122.820 0.313 0.000 2.594 58 A HA 0.899 5.219 4.320 0.000 0.000 0.295 58 A C -0.994 176.450 177.584 -0.233 0.000 1.071 58 A CA -0.608 51.535 52.037 0.176 0.000 0.685 58 A CB 1.565 20.633 19.000 0.113 0.000 1.285 58 A HN 0.646 nan 8.150 nan 0.000 0.405 59 A N 0.780 123.246 122.820 -0.590 0.000 2.306 59 A HA 0.845 5.166 4.320 0.000 0.000 0.314 59 A C 0.370 177.788 177.584 -0.277 0.000 1.164 59 A CA 0.299 51.947 52.037 -0.649 0.000 0.822 59 A CB 0.316 18.566 19.000 -1.250 0.000 1.130 59 A HN 2.026 nan 8.150 nan 0.000 0.496 60 T N -0.512 114.011 114.554 -0.051 0.000 2.906 60 T HA 0.765 5.115 4.350 0.000 0.000 0.295 60 T C 0.269 175.055 174.700 0.142 0.000 1.075 60 T CA -0.055 61.980 62.100 -0.108 0.000 1.005 60 T CB 1.597 70.577 68.868 0.188 0.000 1.136 60 T HN 1.202 nan 8.240 nan 0.000 0.498 61 G N 0.648 109.590 108.800 0.238 0.000 2.557 61 G HA2 0.436 4.396 3.960 0.000 0.000 0.302 61 G HA3 0.436 4.396 3.960 0.000 0.000 0.302 61 G C 0.242 175.389 174.900 0.412 0.000 1.311 61 G CA -0.884 44.490 45.100 0.458 0.000 1.030 61 G HN 0.914 nan 8.290 nan 0.000 0.509 62 N N 0.272 119.169 118.700 0.328 0.000 2.558 62 N HA 0.094 4.834 4.740 0.000 0.000 0.281 62 N C -0.860 174.701 175.510 0.085 0.000 1.219 62 N CA -0.425 52.761 53.050 0.226 0.000 0.942 62 N CB 0.283 39.006 38.487 0.394 0.000 1.241 62 N HN 0.543 nan 8.380 nan 0.000 0.511 63 D N -1.907 118.521 120.400 0.045 0.000 2.654 63 D HA 0.172 4.813 4.640 0.000 0.000 0.255 63 D C 0.789 177.034 176.300 -0.090 0.000 1.101 63 D CA -0.764 53.229 54.000 -0.011 0.000 1.116 63 D CB 0.837 41.647 40.800 0.017 0.000 1.348 63 D HN -0.119 nan 8.370 nan 0.000 0.609 64 S N -0.530 115.126 115.700 -0.073 0.000 2.359 64 S HA -0.234 4.236 4.470 0.000 0.000 0.223 64 S C 1.377 175.915 174.600 -0.103 0.000 1.039 64 S CA 1.786 59.944 58.200 -0.070 0.000 1.042 64 S CB -0.663 62.502 63.200 -0.058 0.000 0.915 64 S HN 0.478 nan 8.310 nan 0.000 0.439 65 N N 1.069 119.642 118.700 -0.211 0.000 2.289 65 N HA -0.014 4.727 4.740 0.000 0.000 0.184 65 N C 1.788 177.040 175.510 -0.430 0.000 1.016 65 N CA 1.103 53.994 53.050 -0.264 0.000 0.872 65 N CB -1.184 37.122 38.487 -0.302 0.000 0.973 65 N HN 0.569 nan 8.380 nan 0.000 0.433 66 G N 0.729 109.098 108.800 -0.718 0.000 2.433 66 G HA2 -0.170 3.791 3.960 0.000 0.000 0.216 66 G HA3 -0.170 3.791 3.960 0.000 0.000 0.216 66 G C 1.648 176.527 174.900 -0.035 0.000 1.186 66 G CA 1.147 46.067 45.100 -0.300 0.000 0.779 66 G HN 0.417 nan 8.290 nan 0.000 0.543 67 A N -0.314 122.461 122.820 -0.075 0.000 1.933 67 A HA -0.058 4.262 4.320 0.000 0.000 0.218 67 A C 2.149 179.748 177.584 0.025 0.000 1.175 67 A CA 1.625 53.633 52.037 -0.048 0.000 0.628 67 A CB -0.705 18.263 19.000 -0.053 0.000 0.814 67 A HN 0.557 nan 8.150 nan 0.000 0.444 68 W N 0.669 121.909 121.300 -0.100 0.000 2.355 68 W HA -0.173 4.487 4.660 0.000 0.000 0.309 68 W C 1.865 178.362 176.519 -0.036 0.000 1.206 68 W CA 1.969 59.274 57.345 -0.067 0.000 1.284 68 W CB -0.306 29.109 29.460 -0.075 0.000 1.145 68 W HN 0.302 nan 8.180 nan 0.000 0.502 69 I N 0.454 121.095 120.570 0.118 0.000 2.099 69 I HA -0.381 3.789 4.170 0.000 0.000 0.239 69 I C 2.587 178.645 176.117 -0.098 0.000 1.066 69 I CA 1.866 63.172 61.300 0.010 0.000 1.324 69 I CB -0.733 37.397 38.000 0.216 0.000 1.037 69 I HN -0.050 nan 8.210 nan 0.000 0.401 70 R N 0.181 120.664 120.500 -0.028 0.000 2.127 70 R HA -0.249 4.091 4.340 0.000 0.000 0.238 70 R C 2.254 178.492 176.300 -0.103 0.000 1.134 70 R CA 1.529 57.604 56.100 -0.042 0.000 0.975 70 R CB -0.400 29.893 30.300 -0.012 0.000 0.865 70 R HN 0.539 nan 8.270 nan 0.000 0.447 71 Q N 0.385 120.089 119.800 -0.161 0.000 2.049 71 Q HA -0.166 4.174 4.340 0.000 0.000 0.198 71 Q C 1.956 177.788 176.000 -0.280 0.000 0.971 71 Q CA 1.090 56.774 55.803 -0.199 0.000 0.833 71 Q CB 0.222 28.834 28.738 -0.210 0.000 0.896 71 Q HN 0.228 nan 8.270 nan 0.000 0.434 72 Q N 0.481 119.998 119.800 -0.472 0.000 2.124 72 Q HA -0.113 4.228 4.340 0.000 0.000 0.202 72 Q C 2.051 177.888 176.000 -0.271 0.000 0.977 72 Q CA 1.010 56.517 55.803 -0.494 0.000 0.850 72 Q CB -0.257 27.964 28.738 -0.861 0.000 0.901 72 Q HN 0.494 nan 8.270 nan 0.000 0.429 73 I N 0.860 121.310 120.570 -0.201 0.000 2.756 73 I HA -0.230 3.940 4.170 0.000 0.000 0.262 73 I C 1.654 177.722 176.117 -0.082 0.000 1.225 73 I CA 0.753 61.989 61.300 -0.108 0.000 1.472 73 I CB 0.107 38.070 38.000 -0.061 0.000 1.094 73 I HN 0.155 nan 8.210 nan 0.000 0.454 74 K N 0.425 120.768 120.400 -0.095 0.000 2.280 74 K HA -0.109 4.211 4.320 0.000 0.000 0.202 74 K C 1.270 177.833 176.600 -0.062 0.000 1.047 74 K CA 0.813 57.059 56.287 -0.068 0.000 0.942 74 K CB -0.146 32.312 32.500 -0.070 0.000 0.739 74 K HN 0.390 nan 8.250 nan 0.000 0.457 75 N N 0.973 119.626 118.700 -0.078 0.000 2.467 75 N HA -0.032 4.708 4.740 0.000 0.000 0.184 75 N C -0.165 175.319 175.510 -0.044 0.000 1.106 75 N CA 0.712 53.724 53.050 -0.063 0.000 0.892 75 N CB 0.340 38.780 38.487 -0.078 0.000 0.969 75 N HN 0.182 nan 8.380 nan 0.000 0.454 76 E N 0.770 120.945 120.200 -0.041 0.000 2.191 76 E HA 0.230 4.580 4.350 0.000 0.000 0.274 76 E C -1.995 174.594 176.600 -0.019 0.000 0.948 76 E CA -2.002 54.385 56.400 -0.022 0.000 0.802 76 E CB 1.546 31.238 29.700 -0.013 0.000 1.137 76 E HN 0.009 nan 8.360 nan 0.000 0.397 77 P HA 0.080 nan 4.420 nan 0.000 0.261 77 P C -0.353 176.937 177.300 -0.017 0.000 1.650 77 P CA 0.087 63.178 63.100 -0.016 0.000 0.846 77 P CB -0.023 31.668 31.700 -0.015 0.000 1.758 81 L N 6.405 127.602 121.223 -0.044 0.000 2.381 81 L HA 0.806 5.147 4.340 0.000 0.000 0.268 81 L C -2.287 174.488 176.870 -0.158 0.000 0.997 81 L CA -1.454 53.267 54.840 -0.198 0.000 0.818 81 L CB 2.462 44.288 42.059 -0.389 0.000 1.310 81 L HN 0.473 nan 8.230 nan 0.000 0.416 82 P HA 0.128 nan 4.420 nan 0.000 0.277 82 P C -0.603 176.688 177.300 -0.015 0.000 1.271 82 P CA -0.318 62.722 63.100 -0.101 0.000 0.795 82 P CB 1.349 33.152 31.700 0.173 0.000 1.101 83 D N -0.204 120.202 120.400 0.010 0.000 2.091 83 D HA -0.030 4.610 4.640 0.000 0.000 0.199 83 D C 1.491 177.801 176.300 0.017 0.000 0.980 83 D CA 1.146 55.156 54.000 0.016 0.000 0.831 83 D CB -0.662 40.152 40.800 0.023 0.000 0.987 83 D HN 0.488 nan 8.370 nan 0.000 0.460 84 G N 0.062 108.831 108.800 -0.052 0.000 2.583 84 G HA2 0.157 4.117 3.960 0.000 0.000 0.275 84 G HA3 0.157 4.117 3.960 0.000 0.000 0.275 84 G C 0.152 174.970 174.900 -0.138 0.000 1.342 84 G CA -0.143 44.876 45.100 -0.135 0.000 1.030 84 G HN 0.270 nan 8.290 nan 0.000 0.520 85 H N -2.868 116.028 119.070 -0.290 0.000 2.949 85 H HA 0.709 5.265 4.556 0.000 0.000 0.310 85 H C -1.002 174.070 175.328 -0.428 0.000 1.405 85 H CA -0.876 55.036 56.048 -0.227 0.000 1.253 85 H CB 1.312 31.077 29.762 0.005 0.000 1.932 85 H HN 0.384 nan 8.280 nan 0.000 0.602 86 F N -0.617 119.397 119.950 0.105 0.000 3.218 86 F HA 0.226 4.754 4.527 0.000 0.000 0.197 86 F C 0.874 176.731 175.800 0.094 0.000 1.585 86 F CA -0.848 57.177 58.000 0.041 0.000 0.982 86 F CB -0.884 38.112 39.000 -0.006 0.000 1.909 86 F HN 0.375 nan 8.300 nan 0.000 0.262 87 N N 0.546 119.439 118.700 0.320 0.000 2.309 87 N HA -0.141 4.600 4.740 0.000 0.000 0.223 87 N C 1.098 176.714 175.510 0.177 0.000 1.292 87 N CA 0.650 53.808 53.050 0.180 0.000 0.794 87 N CB -0.280 38.261 38.487 0.090 0.000 0.909 87 N HN 0.452 nan 8.380 nan 0.000 0.388 88 Q N -0.551 119.326 119.800 0.128 0.000 2.020 88 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 88 Q C -0.652 175.483 176.000 0.225 0.000 0.982 88 Q CA 1.924 57.808 55.803 0.134 0.000 0.838 88 Q CB -0.162 28.628 28.738 0.087 0.000 0.899 88 Q HN 0.625 nan 8.270 nan 0.000 0.423 89 H N -1.972 117.130 119.070 0.054 0.000 6.311 89 H HA -0.023 4.533 4.556 0.000 0.000 0.890 89 H C -1.328 174.024 175.328 0.039 0.000 1.976 89 H CA 0.230 56.309 56.048 0.052 0.000 1.393 89 H CB -0.876 28.923 29.762 0.061 0.000 4.704 89 H HN 0.207 nan 8.280 nan 0.000 0.694 90 S N 3.830 119.487 115.700 -0.072 0.000 2.533 90 S HA 0.419 4.889 4.470 0.000 0.000 0.282 90 S C -0.095 174.589 174.600 0.140 0.000 1.304 90 S CA 0.646 58.863 58.200 0.029 0.000 1.063 90 S CB 0.491 63.668 63.200 -0.038 0.000 0.881 90 S HN 0.547 nan 8.310 nan 0.000 0.493 91 D N -0.204 120.259 120.400 0.105 0.000 2.653 91 D HA 0.486 5.126 4.640 0.000 0.000 0.258 91 D C -0.981 175.356 176.300 0.061 0.000 1.252 91 D CA -0.685 53.378 54.000 0.104 0.000 0.777 91 D CB 1.125 41.998 40.800 0.121 0.000 1.339 91 D HN 0.346 nan 8.370 nan 0.000 0.422 92 T N -0.717 113.872 114.554 0.058 0.000 2.876 92 T HA 0.629 4.979 4.350 0.000 0.000 0.289 92 T C -1.269 173.453 174.700 0.036 0.000 1.014 92 T CA -0.627 61.495 62.100 0.037 0.000 0.986 92 T CB 1.269 70.161 68.868 0.041 0.000 1.021 92 T HN 0.441 nan 8.240 nan 0.000 0.458 93 S N 4.474 120.172 115.700 -0.004 0.000 2.422 93 S HA 0.572 5.042 4.470 0.000 0.000 0.308 93 S C -0.336 174.259 174.600 -0.008 0.000 1.097 93 S CA -0.753 57.427 58.200 -0.034 0.000 1.099 93 S CB -0.227 62.858 63.200 -0.192 0.000 0.976 93 S HN 0.623 nan 8.310 nan 0.000 0.471 94 I N 6.264 126.879 120.570 0.075 0.000 2.306 94 I HA 0.352 4.522 4.170 0.000 0.000 0.288 94 I C -0.351 175.826 176.117 0.100 0.000 1.036 94 I CA -0.318 61.026 61.300 0.074 0.000 1.221 94 I CB 0.914 38.967 38.000 0.088 0.000 1.385 94 I HN 0.529 nan 8.210 nan 0.000 0.472 95 I N 7.249 127.845 120.570 0.042 0.000 2.281 95 I HA 0.134 4.304 4.170 0.000 0.000 0.293 95 I C -0.259 175.893 176.117 0.059 0.000 1.085 95 I CA -0.525 60.806 61.300 0.053 0.000 1.257 95 I CB 0.894 38.886 38.000 -0.012 0.000 1.430 95 I HN 0.419 nan 8.210 nan 0.000 0.489 96 L N 7.855 129.129 121.223 0.086 0.000 2.283 96 L HA 0.370 4.711 4.340 0.000 0.000 0.287 96 L C -0.099 176.804 176.870 0.055 0.000 1.073 96 L CA 0.195 55.072 54.840 0.062 0.000 0.822 96 L CB 0.227 42.323 42.059 0.061 0.000 1.186 96 L HN 0.428 nan 8.230 nan 0.000 0.436 97 N N 1.184 119.907 118.700 0.039 0.000 2.483 97 N HA 0.232 4.973 4.740 0.000 0.000 0.269 97 N C 1.090 176.617 175.510 0.029 0.000 1.209 97 N CA 0.504 53.574 53.050 0.032 0.000 0.969 97 N CB 1.484 39.985 38.487 0.022 0.000 1.173 97 N HN 0.728 nan 8.380 nan 0.000 0.475 98 S N 0.097 115.813 115.700 0.027 0.000 2.371 98 S HA 0.083 4.553 4.470 0.000 0.000 0.224 98 S C 0.890 175.501 174.600 0.018 0.000 1.029 98 S CA 0.530 58.744 58.200 0.022 0.000 0.978 98 S CB -0.227 62.986 63.200 0.021 0.000 0.833 98 S HN 0.610 nan 8.310 nan 0.000 0.466 103 N N -0.030 118.683 118.700 0.022 0.000 2.374 103 N HA 0.427 5.167 4.740 0.000 0.000 0.241 103 N C -0.423 175.097 175.510 0.017 0.000 1.262 103 N CA 0.225 53.290 53.050 0.025 0.000 0.880 103 N CB 0.484 38.989 38.487 0.031 0.000 1.105 103 N HN 0.417 nan 8.380 nan 0.000 0.438 104 A N 1.419 124.247 122.820 0.013 0.000 2.330 104 A HA 0.666 4.986 4.320 0.000 0.000 0.313 104 A C -0.693 176.888 177.584 -0.004 0.000 1.124 104 A CA -0.538 51.499 52.037 0.001 0.000 0.774 104 A CB 0.360 19.354 19.000 -0.009 0.000 1.198 104 A HN 0.480 nan 8.150 nan 0.000 0.465 105 I N 2.168 122.736 120.570 -0.004 0.000 2.530 105 I HA 0.532 4.702 4.170 0.000 0.000 0.297 105 I C -0.343 175.764 176.117 -0.018 0.000 1.011 105 I CA -0.305 60.992 61.300 -0.006 0.000 1.107 105 I CB 1.839 39.845 38.000 0.010 0.000 1.285 105 I HN 0.530 nan 8.210 nan 0.000 0.436 106 I N 4.256 124.809 120.570 -0.029 0.000 2.499 106 I HA 0.487 4.657 4.170 0.000 0.000 0.288 106 I C -0.727 175.377 176.117 -0.021 0.000 1.048 106 I CA -0.307 60.973 61.300 -0.034 0.000 1.062 106 I CB 2.139 40.101 38.000 -0.063 0.000 1.238 106 I HN 0.457 nan 8.210 nan 0.000 0.426 107 T N 2.900 117.448 114.554 -0.009 0.000 2.876 107 T HA 0.524 4.874 4.350 0.000 0.000 0.289 107 T C -0.172 174.531 174.700 0.004 0.000 1.014 107 T CA -0.636 61.466 62.100 0.003 0.000 0.986 107 T CB 1.982 70.856 68.868 0.011 0.000 1.021 107 T HN 0.704 nan 8.240 nan 0.000 0.458 108 T N -1.248 113.314 114.554 0.012 0.000 2.925 108 T HA 0.665 5.015 4.350 0.000 0.000 0.285 108 T C 0.749 175.457 174.700 0.013 0.000 1.021 108 T CA -0.583 61.526 62.100 0.014 0.000 1.042 108 T CB 1.519 70.400 68.868 0.022 0.000 1.037 108 T HN 0.651 nan 8.240 nan 0.000 0.481 109 T N -2.511 112.049 114.554 0.009 0.000 3.262 109 T HA 0.470 4.820 4.350 0.000 0.000 0.300 109 T C 1.925 176.629 174.700 0.007 0.000 0.959 109 T CA 0.196 62.299 62.100 0.004 0.000 0.936 109 T CB -0.251 68.623 68.868 0.010 0.000 1.169 109 T HN 0.798 nan 8.240 nan 0.000 0.532 110 A N 1.943 124.766 122.820 0.005 0.000 1.917 110 A HA 0.177 4.497 4.320 0.000 0.000 0.219 110 A C 2.676 180.245 177.584 -0.025 0.000 1.182 110 A CA 2.192 54.231 52.037 0.003 0.000 0.633 110 A CB -1.400 17.607 19.000 0.012 0.000 0.819 110 A HN 0.902 nan 8.150 nan 0.000 0.448 111 A N -0.268 122.511 122.820 -0.068 0.000 1.865 111 A HA 0.089 4.409 4.320 0.000 0.000 0.217 111 A C 2.573 180.087 177.584 -0.117 0.000 1.191 111 A CA 2.588 54.529 52.037 -0.159 0.000 0.623 111 A CB -1.215 17.636 19.000 -0.248 0.000 0.826 111 A HN 1.207 nan 8.150 nan 0.000 0.444 112 A N -0.117 122.700 122.820 -0.005 0.000 1.902 112 A HA -0.184 4.136 4.320 0.000 0.000 0.217 112 A C 1.745 179.502 177.584 0.289 0.000 1.181 112 A CA 1.872 54.037 52.037 0.214 0.000 0.623 112 A CB -0.660 18.394 19.000 0.090 0.000 0.818 112 A HN 0.495 nan 8.150 nan 0.000 0.443 113 D N -0.260 120.226 120.400 0.143 0.000 2.182 113 D HA -0.114 4.526 4.640 0.000 0.000 0.201 113 D C 1.877 178.225 176.300 0.080 0.000 0.986 113 D CA 1.992 56.066 54.000 0.123 0.000 0.847 113 D CB -0.511 40.329 40.800 0.067 0.000 0.942 113 D HN 0.636 nan 8.370 nan 0.000 0.467 114 T N -2.349 112.227 114.554 0.035 0.000 3.122 114 T HA 0.061 4.411 4.350 0.000 0.000 0.250 114 T C 0.423 175.112 174.700 -0.020 0.000 1.067 114 T CA -0.620 61.477 62.100 -0.005 0.000 0.966 114 T CB -0.391 68.459 68.868 -0.030 0.000 1.002 114 T HN -0.172 nan 8.240 nan 0.000 0.542 115 F N 5.037 124.858 119.950 -0.215 0.000 2.434 115 F HA 0.489 5.016 4.527 0.000 0.000 0.358 115 F C 0.652 176.308 175.800 -0.239 0.000 1.136 115 F CA -1.937 55.880 58.000 -0.305 0.000 1.157 115 F CB -0.240 38.632 39.000 -0.215 0.000 1.167 115 F HN 0.266 nan 8.300 nan 0.000 0.539 116 S N 5.729 121.386 115.700 -0.071 0.000 2.601 116 S HA 0.294 4.764 4.470 0.000 0.000 0.271 116 S C 1.479 175.868 174.600 -0.351 0.000 1.305 116 S CA -0.849 57.240 58.200 -0.185 0.000 1.022 116 S CB 1.204 64.356 63.200 -0.080 0.000 0.940 116 S HN 0.712 nan 8.310 nan 0.000 0.525 117 L N 0.605 121.635 121.223 -0.321 0.000 2.043 117 L HA -0.156 4.184 4.340 0.000 0.000 0.212 117 L C 1.893 178.574 176.870 -0.315 0.000 1.075 117 L CA 1.574 56.201 54.840 -0.355 0.000 0.752 117 L CB -0.650 41.247 42.059 -0.271 0.000 0.891 117 L HN 0.682 nan 8.230 nan 0.000 0.432 118 D N -0.217 120.051 120.400 -0.220 0.000 2.309 118 D HA -0.078 4.562 4.640 0.000 0.000 0.212 118 D C 0.839 177.038 176.300 -0.168 0.000 0.968 118 D CA 0.815 54.708 54.000 -0.179 0.000 0.882 118 D CB 0.013 40.746 40.800 -0.110 0.000 0.918 118 D HN 0.524 nan 8.370 nan 0.000 0.503 122 P HA -0.069 nan 4.420 nan 0.000 0.219 122 P C 0.269 177.380 177.300 -0.315 0.000 1.146 122 P CA 1.472 64.363 63.100 -0.349 0.000 0.808 122 P CB -0.062 31.402 31.700 -0.394 0.000 0.779 126 D N 1.093 121.544 120.400 0.083 0.000 2.427 126 D HA 0.550 5.190 4.640 0.000 0.000 0.224 126 D C 0.634 177.029 176.300 0.159 0.000 1.157 126 D CA 0.784 54.855 54.000 0.118 0.000 0.828 126 D CB 0.254 41.142 40.800 0.146 0.000 0.974 126 D HN 0.596 nan 8.370 nan 0.000 0.498 127 A N -0.383 122.491 122.820 0.089 0.000 2.366 127 A HA 0.550 4.870 4.320 0.000 0.000 0.249 127 A C -0.104 177.529 177.584 0.082 0.000 1.084 127 A CA -0.240 51.867 52.037 0.116 0.000 0.794 127 A CB 0.892 19.836 19.000 -0.094 0.000 1.034 127 A HN 0.070 nan 8.150 nan 0.000 0.491 128 V N 0.212 120.186 119.914 0.100 0.000 2.876 128 V HA 0.602 4.722 4.120 0.000 0.000 0.312 128 V C 0.642 176.761 176.094 0.041 0.000 1.085 128 V CA -0.411 61.922 62.300 0.055 0.000 0.945 128 V CB 1.695 33.554 31.823 0.060 0.000 1.017 128 V HN 1.394 nan 8.190 nan 0.000 0.428 129 A N 2.192 125.020 122.820 0.014 0.000 2.587 129 A HA 0.477 4.797 4.320 0.000 0.000 0.235 129 A C 1.521 179.120 177.584 0.025 0.000 1.044 129 A CA 1.146 53.187 52.037 0.007 0.000 0.754 129 A CB -0.599 18.399 19.000 -0.004 0.000 0.968 129 A HN 2.356 nan 8.150 nan 0.000 0.509 130 G N 1.991 110.808 108.800 0.029 0.000 2.279 130 G HA2 -0.193 3.767 3.960 0.000 0.000 0.223 130 G HA3 -0.193 3.767 3.960 0.000 0.000 0.223 130 G C 0.108 175.044 174.900 0.059 0.000 1.015 130 G CA 0.332 45.454 45.100 0.037 0.000 0.621 130 G HN 0.830 nan 8.290 nan 0.000 0.506 131 D N 0.498 120.949 120.400 0.085 0.000 2.354 131 D HA 0.524 5.164 4.640 0.000 0.000 0.238 131 D C 0.876 177.260 176.300 0.140 0.000 1.250 131 D CA 0.323 54.404 54.000 0.134 0.000 0.911 131 D CB 0.742 41.685 40.800 0.238 0.000 1.163 131 D HN 0.385 nan 8.370 nan 0.000 0.456 132 I N 0.723 121.395 120.570 0.171 0.000 2.530 132 I HA 0.243 4.413 4.170 0.000 0.000 0.297 132 I C -0.697 175.559 176.117 0.232 0.000 1.011 132 I CA -1.060 60.340 61.300 0.166 0.000 1.107 132 I CB 1.865 39.939 38.000 0.124 0.000 1.285 132 I HN 0.043 nan 8.210 nan 0.000 0.436 133 L N 7.244 128.597 121.223 0.218 0.000 2.305 133 L HA 0.581 4.921 4.340 0.000 0.000 0.284 133 L C -1.354 175.671 176.870 0.259 0.000 1.013 133 L CA -0.445 54.535 54.840 0.234 0.000 0.819 133 L CB 1.446 43.623 42.059 0.196 0.000 1.227 133 L HN 0.488 nan 8.230 nan 0.000 0.417 134 L N 4.921 126.277 121.223 0.222 0.000 2.313 134 L HA 0.631 4.971 4.340 0.000 0.000 0.283 134 L C -0.900 176.089 176.870 0.198 0.000 1.013 134 L CA 0.215 55.194 54.840 0.232 0.000 0.816 134 L CB 1.495 43.658 42.059 0.174 0.000 1.236 134 L HN 0.761 nan 8.230 nan 0.000 0.419 135 Q N 2.762 122.720 119.800 0.264 0.000 2.423 135 Q HA 0.538 4.879 4.340 0.000 0.000 0.278 135 Q C -1.197 174.996 176.000 0.321 0.000 1.097 135 Q CA -0.865 55.051 55.803 0.188 0.000 0.809 135 Q CB 2.728 31.386 28.738 -0.133 0.000 1.391 135 Q HN 0.682 nan 8.270 nan 0.000 0.428 136 Q N -0.661 119.257 119.800 0.198 0.000 3.207 136 Q HA 0.537 4.877 4.340 0.000 0.000 0.224 136 Q C 0.358 176.461 176.000 0.172 0.000 1.062 136 Q CA -0.371 55.514 55.803 0.137 0.000 0.789 136 Q CB 0.353 29.120 28.738 0.049 0.000 2.631 136 Q HN 0.780 nan 8.270 nan 0.000 0.409 137 G N -0.442 108.430 108.800 0.120 0.000 3.805 137 G HA2 0.142 4.103 3.960 0.000 0.000 0.290 137 G HA3 0.142 4.103 3.960 0.000 0.000 0.290 137 G C -0.453 174.578 174.900 0.219 0.000 1.077 137 G CA -0.251 45.033 45.100 0.306 0.000 0.852 137 G HN 0.429 nan 8.290 nan 0.000 0.531 138 N N -0.078 118.609 118.700 -0.022 0.000 2.314 138 N HA 0.258 4.998 4.740 0.000 0.000 0.200 138 N C -0.800 174.568 175.510 -0.237 0.000 1.135 138 N CA 0.041 52.990 53.050 -0.168 0.000 0.835 138 N CB 0.363 38.666 38.487 -0.307 0.000 0.989 138 N HN 0.199 nan 8.380 nan 0.000 0.478 139 F N -0.025 120.026 119.950 0.169 0.000 2.598 139 F HA 0.417 4.944 4.527 0.000 0.000 0.327 139 F C 0.869 176.770 175.800 0.168 0.000 1.057 139 F CA -2.083 55.990 58.000 0.122 0.000 0.957 139 F CB 0.878 39.913 39.000 0.058 0.000 1.278 139 F HN -0.180 nan 8.300 nan 0.000 0.484 140 S N 1.159 117.059 115.700 0.333 0.000 2.580 140 S HA 0.107 4.577 4.470 0.000 0.000 0.266 140 S C 1.075 175.821 174.600 0.243 0.000 1.354 140 S CA -0.535 57.787 58.200 0.204 0.000 1.008 140 S CB 0.470 63.738 63.200 0.113 0.000 0.898 140 S HN 0.711 nan 8.310 nan 0.000 0.555 141 L N 0.831 122.172 121.223 0.196 0.000 2.012 141 L HA -0.086 4.254 4.340 0.000 0.000 0.210 141 L C 1.858 178.819 176.870 0.151 0.000 1.073 141 L CA 2.179 57.169 54.840 0.249 0.000 0.748 141 L CB -1.189 40.960 42.059 0.149 0.000 0.891 141 L HN 0.759 nan 8.230 nan 0.000 0.431 142 D N -0.160 120.288 120.400 0.080 0.000 2.104 142 D HA -0.202 4.439 4.640 0.000 0.000 0.194 142 D C 2.179 178.469 176.300 -0.016 0.000 0.994 142 D CA 1.594 55.610 54.000 0.027 0.000 0.830 142 D CB -0.092 40.711 40.800 0.005 0.000 0.959 142 D HN 0.430 nan 8.370 nan 0.000 0.452 143 K N -0.029 120.351 120.400 -0.034 0.000 2.057 143 K HA -0.049 4.271 4.320 0.000 0.000 0.206 143 K C 2.229 178.736 176.600 -0.156 0.000 1.050 143 K CA 1.237 57.440 56.287 -0.140 0.000 0.935 143 K CB -0.178 32.193 32.500 -0.216 0.000 0.715 143 K HN 0.039 nan 8.250 nan 0.000 0.439 144 T N 0.906 115.432 114.554 -0.048 0.000 2.684 144 T HA -0.190 4.160 4.350 0.000 0.000 0.267 144 T C 1.860 176.429 174.700 -0.220 0.000 1.036 144 T CA 1.445 63.453 62.100 -0.155 0.000 1.148 144 T CB -0.170 68.684 68.868 -0.024 0.000 0.863 144 T HN 0.275 nan 8.240 nan 0.000 0.436 145 R N 0.926 121.397 120.500 -0.047 0.000 2.081 145 R HA -0.015 4.326 4.340 0.000 0.000 0.235 145 R C 2.609 178.905 176.300 -0.007 0.000 1.131 145 R CA 1.371 57.479 56.100 0.015 0.000 0.960 145 R CB -0.466 29.859 30.300 0.042 0.000 0.856 145 R HN 0.368 nan 8.270 nan 0.000 0.436 146 A N 1.028 123.816 122.820 -0.052 0.000 1.933 146 A HA -0.128 4.192 4.320 0.000 0.000 0.218 146 A C 2.177 179.723 177.584 -0.064 0.000 1.175 146 A CA 1.217 53.221 52.037 -0.056 0.000 0.628 146 A CB -0.489 18.454 19.000 -0.094 0.000 0.814 146 A HN 0.354 nan 8.150 nan 0.000 0.444 147 L N -2.140 118.985 121.223 -0.163 0.000 2.056 147 L HA -0.128 4.212 4.340 0.000 0.000 0.207 147 L C 2.503 179.311 176.870 -0.103 0.000 1.078 147 L CA 1.289 56.012 54.840 -0.195 0.000 0.749 147 L CB -0.524 41.321 42.059 -0.356 0.000 0.901 147 L HN 0.440 nan 8.230 nan 0.000 0.433 148 F N -0.058 119.834 119.950 -0.096 0.000 2.186 148 F HA -0.231 4.296 4.527 0.000 0.000 0.299 148 F C 2.751 178.511 175.800 -0.067 0.000 1.090 148 F CA 0.843 58.777 58.000 -0.109 0.000 1.307 148 F CB -0.107 38.770 39.000 -0.205 0.000 1.019 148 F HN 0.105 nan 8.300 nan 0.000 0.489 149 Q N -0.829 119.053 119.800 0.137 0.000 2.084 149 Q HA -0.260 4.080 4.340 0.000 0.000 0.202 149 Q C 1.953 177.988 176.000 0.059 0.000 0.978 149 Q CA 1.852 57.698 55.803 0.072 0.000 0.844 149 Q CB -0.450 28.319 28.738 0.051 0.000 0.898 149 Q HN 0.498 nan 8.270 nan 0.000 0.426 150 Y N 0.925 121.203 120.300 -0.036 0.000 2.145 150 Y HA -0.230 4.320 4.550 0.000 0.000 0.286 150 Y C 2.241 178.114 175.900 -0.045 0.000 1.145 150 Y CA 1.295 59.360 58.100 -0.058 0.000 1.148 150 Y CB -0.497 37.904 38.460 -0.099 0.000 0.981 150 Y HN 0.088 nan 8.280 nan 0.000 0.507 151 A N 0.291 123.109 122.820 -0.004 0.000 1.917 151 A HA -0.260 4.061 4.320 0.000 0.000 0.219 151 A C 2.212 179.738 177.584 -0.097 0.000 1.182 151 A CA 2.037 54.044 52.037 -0.049 0.000 0.633 151 A CB -0.666 18.392 19.000 0.096 0.000 0.819 151 A HN 0.396 nan 8.150 nan 0.000 0.448 152 R N 0.700 121.170 120.500 -0.050 0.000 2.091 152 R HA -0.113 4.227 4.340 0.000 0.000 0.238 152 R C 2.600 178.832 176.300 -0.113 0.000 1.136 152 R CA 1.880 57.946 56.100 -0.058 0.000 0.959 152 R CB -0.914 29.368 30.300 -0.030 0.000 0.856 152 R HN 0.713 nan 8.270 nan 0.000 0.437 153 S N -0.291 115.300 115.700 -0.182 0.000 2.447 153 S HA -0.030 4.440 4.470 0.000 0.000 0.233 153 S C 1.471 175.914 174.600 -0.263 0.000 1.006 153 S CA 0.554 58.626 58.200 -0.214 0.000 0.957 153 S CB -0.032 63.021 63.200 -0.244 0.000 0.773 153 S HN 0.113 nan 8.310 nan 0.000 0.507 154 R N 1.697 121.998 120.500 -0.332 0.000 2.317 154 R HA 0.344 4.684 4.340 0.000 0.000 0.208 154 R C 1.442 177.662 176.300 -0.133 0.000 0.914 154 R CA 0.533 56.473 56.100 -0.267 0.000 1.060 154 R CB -0.955 29.146 30.300 -0.332 0.000 1.015 154 R HN 0.589 nan 8.270 nan 0.000 0.498 158 T N -0.089 114.501 114.554 0.060 0.000 2.824 158 T HA 0.815 5.165 4.350 0.000 0.000 0.280 158 T C -0.439 174.310 174.700 0.082 0.000 0.995 158 T CA -0.755 61.399 62.100 0.091 0.000 1.009 158 T CB 1.244 70.063 68.868 -0.081 0.000 0.955 158 T HN 0.410 nan 8.240 nan 0.000 0.452 159 V N 3.916 123.959 119.914 0.214 0.000 2.588 159 V HA 0.684 4.804 4.120 0.000 0.000 0.304 159 V C -1.174 175.168 176.094 0.413 0.000 1.042 159 V CA -0.910 61.529 62.300 0.230 0.000 0.877 159 V CB 1.532 33.474 31.823 0.199 0.000 0.996 159 V HN 0.914 nan 8.190 nan 0.000 0.425 160 F N 4.238 124.279 119.950 0.151 0.000 2.547 160 F HA 0.638 5.165 4.527 0.000 0.000 0.316 160 F C -0.351 175.549 175.800 0.167 0.000 1.121 160 F CA -1.495 56.624 58.000 0.197 0.000 0.911 160 F CB 2.009 41.034 39.000 0.041 0.000 1.179 160 F HN 0.544 nan 8.300 nan 0.000 0.443 161 N N 7.224 125.904 118.700 -0.034 0.000 2.804 161 N HA 0.370 5.110 4.740 0.000 0.000 0.251 161 N C -2.767 172.463 175.510 -0.467 0.000 1.250 161 N CA -2.312 50.634 53.050 -0.173 0.000 0.820 161 N CB 1.147 39.639 38.487 0.008 0.000 1.156 161 N HN 0.184 nan 8.380 nan 0.000 0.512 162 P HA 0.025 nan 4.420 nan 0.000 0.235 162 P C -0.863 176.382 177.300 -0.092 0.000 1.670 162 P CA 0.324 62.960 63.100 -0.774 0.000 1.017 162 P CB -0.311 30.932 31.700 -0.762 0.000 1.945 163 S N 1.888 117.569 115.700 -0.031 0.000 2.677 163 S HA 0.548 5.018 4.470 0.000 0.000 0.283 163 S C -2.954 171.689 174.600 0.071 0.000 1.159 163 S CA -1.968 56.261 58.200 0.047 0.000 1.001 163 S CB 1.169 64.378 63.200 0.015 0.000 1.032 163 S HN -0.101 nan 8.310 nan 0.000 0.487 164 P HA 0.033 nan 4.420 nan 0.000 0.266 164 P C -0.476 176.909 177.300 0.142 0.000 1.195 164 P CA -0.226 62.926 63.100 0.087 0.000 0.768 164 P CB 0.487 32.222 31.700 0.059 0.000 0.838 165 V N 3.988 123.953 119.914 0.086 0.000 2.637 165 V HA 0.181 4.301 4.120 0.000 0.000 0.296 165 V C 0.079 176.119 176.094 -0.089 0.000 1.046 165 V CA 0.149 62.497 62.300 0.080 0.000 1.066 165 V CB 0.281 32.139 31.823 0.059 0.000 0.968 165 V HN 0.544 nan 8.190 nan 0.000 0.483 166 N N 7.691 126.188 118.700 -0.338 0.000 2.448 166 N HA 0.467 5.207 4.740 0.000 0.000 0.279 166 N C -1.766 173.494 175.510 -0.417 0.000 1.025 166 N CA -1.946 50.730 53.050 -0.623 0.000 0.898 166 N CB 2.511 40.125 38.487 -1.455 0.000 1.303 166 N HN 0.360 nan 8.380 nan 0.000 0.495 167 P HA -0.138 nan 4.420 nan 0.000 0.217 167 P C 0.265 177.491 177.300 -0.124 0.000 1.148 167 P CA 1.171 64.211 63.100 -0.101 0.000 0.834 167 P CB 0.513 32.175 31.700 -0.063 0.000 0.783 168 D N -1.363 118.939 120.400 -0.164 0.000 2.371 168 D HA -0.052 4.588 4.640 0.000 0.000 0.221 168 D C 1.525 177.828 176.300 0.004 0.000 0.986 168 D CA 0.494 54.444 54.000 -0.082 0.000 0.899 168 D CB -0.439 40.367 40.800 0.010 0.000 0.902 168 D HN 0.134 nan 8.370 nan 0.000 0.530 169 F N 1.093 121.009 119.950 -0.055 0.000 2.451 169 F HA -0.113 4.415 4.527 0.000 0.000 0.299 169 F C 2.508 178.126 175.800 -0.304 0.000 1.101 169 F CA -0.137 57.820 58.000 -0.072 0.000 1.436 169 F CB -1.367 37.656 39.000 0.039 0.000 1.074 169 F HN 0.160 nan 8.300 nan 0.000 0.553 170 C N -0.913 118.335 119.300 -0.085 0.000 2.409 170 C HA -0.184 4.276 4.460 0.000 0.000 0.284 170 C C 2.262 177.196 174.990 -0.093 0.000 1.354 170 C CA 0.897 59.872 59.018 -0.071 0.000 1.787 170 C CB -2.192 25.548 27.740 -0.001 0.000 1.900 170 C HN 0.493 nan 8.230 nan 0.000 0.520 171 H N -0.311 118.793 119.070 0.057 0.000 2.551 171 H HA 0.206 4.763 4.556 0.000 0.000 0.266 171 H C 1.460 176.785 175.328 -0.005 0.000 0.977 171 H CA 0.229 56.326 56.048 0.081 0.000 1.163 171 H CB 0.137 29.946 29.762 0.078 0.000 1.381 171 H HN 0.315 nan 8.280 nan 0.000 0.581 172 L N -1.043 120.115 121.223 -0.108 0.000 2.567 172 L HA 0.033 4.373 4.340 0.000 0.000 0.225 172 L C 1.091 177.799 176.870 -0.270 0.000 1.119 172 L CA 0.536 55.246 54.840 -0.217 0.000 0.871 172 L CB -0.668 41.194 42.059 -0.329 0.000 1.036 172 L HN 0.409 nan 8.230 nan 0.000 0.459 173 W N 0.793 122.085 121.300 -0.013 0.000 2.325 173 W HA -0.204 4.456 4.660 0.000 0.000 0.299 173 W C -0.267 176.107 176.519 -0.243 0.000 1.215 173 W CA 0.487 57.728 57.345 -0.173 0.000 1.244 173 W CB -1.615 27.641 29.460 -0.340 0.000 1.140 173 W HN 0.171 nan 8.180 nan 0.000 0.523 174 P HA -0.162 nan 4.420 nan 0.000 0.222 174 P C 1.124 178.389 177.300 -0.057 0.000 1.147 174 P CA 1.446 64.535 63.100 -0.018 0.000 0.790 174 P CB -0.195 31.528 31.700 0.038 0.000 0.780 175 L N -1.975 119.179 121.223 -0.115 0.000 2.591 175 L HA 0.077 4.417 4.340 0.000 0.000 0.228 175 L C 0.612 177.295 176.870 -0.313 0.000 1.133 175 L CA 0.025 54.748 54.840 -0.194 0.000 0.880 175 L CB -0.220 41.701 42.059 -0.231 0.000 1.033 175 L HN -0.066 nan 8.230 nan 0.000 0.450 176 I N -0.306 120.124 120.570 -0.234 0.000 2.412 176 I HA 0.161 4.331 4.170 0.000 0.000 0.296 176 I C 0.500 176.578 176.117 -0.064 0.000 0.987 176 I CA -0.115 61.065 61.300 -0.199 0.000 1.180 176 I CB 1.483 39.480 38.000 -0.004 0.000 1.340 176 I HN -0.014 nan 8.210 nan 0.000 0.455 177 D N 4.729 125.099 120.400 -0.051 0.000 2.259 177 D HA 0.241 4.881 4.640 0.000 0.000 0.216 177 D C 0.546 176.854 176.300 0.014 0.000 0.961 177 D CA 1.310 55.302 54.000 -0.014 0.000 0.878 177 D CB 1.054 41.852 40.800 -0.003 0.000 1.009 177 D HN 0.354 nan 8.370 nan 0.000 0.490 178 I N 1.050 121.648 120.570 0.046 0.000 2.418 178 I HA 0.437 4.607 4.170 0.000 0.000 0.287 178 I C -0.692 175.500 176.117 0.125 0.000 1.008 178 I CA -0.834 60.508 61.300 0.069 0.000 1.104 178 I CB 2.135 40.180 38.000 0.076 0.000 1.264 178 I HN -0.187 nan 8.210 nan 0.000 0.438 179 A N 6.429 129.309 122.820 0.100 0.000 2.330 179 A HA 0.846 5.166 4.320 0.000 0.000 0.327 179 A C -0.816 176.820 177.584 0.087 0.000 1.155 179 A CA -0.502 51.625 52.037 0.149 0.000 0.803 179 A CB 1.443 20.450 19.000 0.011 0.000 1.208 179 A HN 0.445 nan 8.150 nan 0.000 0.477 180 V N 3.471 123.449 119.914 0.106 0.000 2.482 180 V HA 0.591 4.711 4.120 0.000 0.000 0.295 180 V C -0.291 175.829 176.094 0.045 0.000 1.026 180 V CA -0.369 61.978 62.300 0.079 0.000 0.856 180 V CB 1.149 33.036 31.823 0.108 0.000 1.001 180 V HN 1.180 nan 8.190 nan 0.000 0.424 181 V N 2.012 121.943 119.914 0.028 0.000 3.130 181 V HA 0.812 4.932 4.120 0.000 0.000 0.310 181 V C -0.658 175.439 176.094 0.004 0.000 1.158 181 V CA -0.964 61.348 62.300 0.020 0.000 1.029 181 V CB 2.344 34.191 31.823 0.040 0.000 1.057 181 V HN 0.818 nan 8.190 nan 0.000 0.436 182 N N 0.934 119.636 118.700 0.004 0.000 2.478 182 N HA 0.286 5.027 4.740 0.000 0.000 0.275 182 N C 1.013 176.532 175.510 0.016 0.000 1.221 182 N CA -0.092 52.955 53.050 -0.004 0.000 0.979 182 N CB 0.335 38.817 38.487 -0.009 0.000 1.202 182 N HN 0.881 nan 8.380 nan 0.000 0.564 183 E N -0.412 119.802 120.200 0.023 0.000 2.097 183 E HA -0.293 4.057 4.350 0.000 0.000 0.196 183 E C 1.325 177.937 176.600 0.020 0.000 1.000 183 E CA 1.992 58.408 56.400 0.027 0.000 0.804 183 E CB -0.768 28.954 29.700 0.037 0.000 0.740 183 E HN 0.568 nan 8.360 nan 0.000 0.454 184 S N 1.068 116.782 115.700 0.022 0.000 2.359 184 S HA -0.197 4.273 4.470 0.000 0.000 0.224 184 S C 1.911 176.533 174.600 0.037 0.000 1.035 184 S CA 1.637 59.852 58.200 0.025 0.000 1.018 184 S CB -0.201 63.014 63.200 0.024 0.000 0.876 184 S HN 0.423 nan 8.310 nan 0.000 0.448 185 E N 0.772 120.999 120.200 0.045 0.000 2.150 185 E HA 0.002 4.352 4.350 0.000 0.000 0.193 185 E C 2.356 179.008 176.600 0.086 0.000 0.985 185 E CA 0.919 57.364 56.400 0.075 0.000 0.814 185 E CB -0.325 29.420 29.700 0.074 0.000 0.752 185 E HN 0.630 nan 8.360 nan 0.000 0.466 186 A N 1.256 124.103 122.820 0.044 0.000 1.902 186 A HA -0.276 4.044 4.320 0.000 0.000 0.217 186 A C 2.092 179.687 177.584 0.018 0.000 1.181 186 A CA 1.770 53.814 52.037 0.012 0.000 0.623 186 A CB -0.385 18.604 19.000 -0.018 0.000 0.818 186 A HN 0.265 nan 8.150 nan 0.000 0.443 187 E N -0.919 119.294 120.200 0.021 0.000 2.076 187 E HA -0.112 4.238 4.350 0.000 0.000 0.190 187 E C 1.877 178.503 176.600 0.044 0.000 0.979 187 E CA 0.915 57.326 56.400 0.019 0.000 0.807 187 E CB -0.144 29.561 29.700 0.009 0.000 0.761 187 E HN 0.409 nan 8.360 nan 0.000 0.454 188 L N 0.503 121.761 121.223 0.059 0.000 2.093 188 L HA -0.048 4.292 4.340 0.000 0.000 0.208 188 L C 1.821 178.761 176.870 0.116 0.000 1.085 188 L CA 1.543 56.425 54.840 0.071 0.000 0.755 188 L CB 0.007 42.103 42.059 0.063 0.000 0.904 188 L HN 0.209 nan 8.230 nan 0.000 0.435 189 L N -1.257 120.078 121.223 0.185 0.000 2.616 189 L HA 0.151 4.491 4.340 0.000 0.000 0.229 189 L C 0.265 177.376 176.870 0.402 0.000 1.110 189 L CA -0.224 54.819 54.840 0.337 0.000 0.884 189 L CB -0.101 42.266 42.059 0.512 0.000 1.115 189 L HN 0.162 nan 8.230 nan 0.000 0.481 190 Q N 0.754 120.666 119.800 0.188 0.000 2.426 190 Q HA -0.153 4.187 4.340 0.000 0.000 0.359 190 Q C -2.105 173.889 176.000 -0.010 0.000 1.381 190 Q CA 0.369 56.224 55.803 0.086 0.000 1.060 190 Q CB -1.521 27.274 28.738 0.095 0.000 1.253 190 Q HN 0.310 nan 8.270 nan 0.000 0.363 191 P HA 0.085 nan 4.420 nan 0.000 0.265 191 P C -0.514 176.451 177.300 -0.558 0.000 1.193 191 P CA 0.412 62.744 63.100 -1.279 0.000 0.765 191 P CB 0.241 31.050 31.700 -1.486 0.000 0.823 192 Y N -1.804 118.140 120.300 -0.594 0.000 2.581 192 Y HA 0.562 5.112 4.550 0.000 0.000 0.337 192 Y C 0.860 176.678 175.900 -0.137 0.000 1.108 192 Y CA -0.593 57.358 58.100 -0.248 0.000 1.033 192 Y CB 0.759 39.149 38.460 -0.116 0.000 1.318 192 Y HN 0.667 nan 8.280 nan 0.000 0.459 193 G N 0.659 109.379 108.800 -0.132 0.000 2.196 193 G HA2 -0.252 3.709 3.960 0.000 0.000 0.268 193 G HA3 -0.252 3.709 3.960 0.000 0.000 0.268 193 G C -0.347 174.451 174.900 -0.170 0.000 0.975 193 G CA 0.241 45.259 45.100 -0.136 0.000 0.648 193 G HN 0.881 nan 8.290 nan 0.000 0.538 194 V N 0.594 120.381 119.914 -0.212 0.000 2.583 194 V HA 0.264 4.384 4.120 0.000 0.000 0.287 194 V C 1.733 177.775 176.094 -0.087 0.000 1.051 194 V CA 0.443 62.657 62.300 -0.143 0.000 1.010 194 V CB 1.497 33.210 31.823 -0.183 0.000 0.988 194 V HN 0.360 nan 8.190 nan 0.000 0.478 195 K N 1.844 122.214 120.400 -0.049 0.000 2.032 195 K HA -0.079 4.241 4.320 0.000 0.000 0.209 195 K C 0.483 177.071 176.600 -0.020 0.000 1.048 195 K CA 1.325 57.596 56.287 -0.027 0.000 0.927 195 K CB -0.047 32.445 32.500 -0.014 0.000 0.712 195 K HN 0.702 nan 8.250 nan 0.000 0.441 196 T N 1.071 115.616 114.554 -0.014 0.000 2.809 196 T HA 0.419 4.769 4.350 0.000 0.000 0.284 196 T C -1.357 173.337 174.700 -0.010 0.000 0.992 196 T CA -0.628 61.472 62.100 0.001 0.000 0.957 196 T CB 1.484 70.365 68.868 0.021 0.000 0.942 196 T HN -0.069 nan 8.240 nan 0.000 0.439 197 L N 5.101 126.316 121.223 -0.013 0.000 2.356 197 L HA 0.771 5.111 4.340 0.000 0.000 0.277 197 L C -1.276 175.611 176.870 0.028 0.000 0.996 197 L CA -0.583 54.237 54.840 -0.034 0.000 0.822 197 L CB 1.560 43.559 42.059 -0.100 0.000 1.256 197 L HN 0.430 nan 8.230 nan 0.000 0.413 198 V N 6.657 126.601 119.914 0.049 0.000 2.448 198 V HA 0.500 4.620 4.120 0.000 0.000 0.295 198 V C -0.073 176.065 176.094 0.075 0.000 1.025 198 V CA -0.383 61.977 62.300 0.101 0.000 0.859 198 V CB 1.618 33.531 31.823 0.150 0.000 0.988 198 V HN 0.599 nan 8.190 nan 0.000 0.431 199 I N 4.754 125.392 120.570 0.113 0.000 2.390 199 I HA 0.330 4.500 4.170 0.000 0.000 0.283 199 I C 0.579 176.743 176.117 0.078 0.000 1.016 199 I CA -0.275 61.081 61.300 0.092 0.000 1.151 199 I CB 1.888 39.960 38.000 0.120 0.000 1.293 199 I HN 0.707 nan 8.210 nan 0.000 0.458 200 T N 2.329 116.851 114.554 -0.053 0.000 2.909 200 T HA 0.362 4.712 4.350 0.000 0.000 0.289 200 T C 0.041 174.700 174.700 -0.069 0.000 1.005 200 T CA -0.512 61.472 62.100 -0.193 0.000 1.084 200 T CB 1.696 70.322 68.868 -0.403 0.000 0.975 200 T HN 0.621 nan 8.240 nan 0.000 0.509 201 Q N 1.622 121.384 119.800 -0.063 0.000 2.366 201 Q HA 0.359 4.700 4.340 0.000 0.000 0.356 201 Q C 1.136 177.130 176.000 -0.010 0.000 0.866 201 Q CA -0.443 55.369 55.803 0.016 0.000 1.109 201 Q CB 0.672 29.484 28.738 0.123 0.000 1.361 201 Q HN 1.228 nan 8.270 nan 0.000 0.404 202 G N 1.818 110.582 108.800 -0.060 0.000 2.652 202 G HA2 -0.478 3.483 3.960 0.000 0.000 0.318 202 G HA3 -0.478 3.483 3.960 0.000 0.000 0.318 202 G C 0.917 175.805 174.900 -0.021 0.000 1.295 202 G CA 0.448 45.525 45.100 -0.039 0.000 0.999 202 G HN 0.564 nan 8.290 nan 0.000 0.548 203 A N -0.347 122.477 122.820 0.006 0.000 2.131 203 A HA 0.274 4.594 4.320 0.000 0.000 0.220 203 A C 2.871 180.474 177.584 0.032 0.000 1.158 203 A CA 3.056 55.103 52.037 0.018 0.000 0.665 203 A CB -0.875 18.139 19.000 0.024 0.000 0.795 203 A HN 2.147 nan 8.150 nan 0.000 0.460 204 A N -1.338 121.512 122.820 0.050 0.000 1.832 204 A HA 0.438 4.758 4.320 0.000 0.000 0.214 204 A C 1.580 179.246 177.584 0.136 0.000 1.200 204 A CA 2.038 54.140 52.037 0.108 0.000 0.610 204 A CB -0.736 18.341 19.000 0.129 0.000 0.842 204 A HN 1.757 nan 8.150 nan 0.000 0.444 205 G N -2.989 105.844 108.800 0.055 0.000 2.441 205 G HA2 0.592 4.552 3.960 0.000 0.000 0.222 205 G HA3 0.592 4.552 3.960 0.000 0.000 0.222 205 G C -0.932 173.855 174.900 -0.188 0.000 1.254 205 G CA 0.008 45.014 45.100 -0.157 0.000 0.959 205 G HN 1.710 nan 8.290 nan 0.000 0.474 206 A N -1.615 120.973 122.820 -0.387 0.000 2.594 206 A HA 0.724 5.044 4.320 0.000 0.000 0.295 206 A C -2.117 175.359 177.584 -0.180 0.000 1.071 206 A CA -0.447 51.471 52.037 -0.198 0.000 0.685 206 A CB 1.014 19.855 19.000 -0.266 0.000 1.285 206 A HN 1.063 nan 8.150 nan 0.000 0.405 207 W N 0.507 121.859 121.300 0.086 0.000 2.551 207 W HA 0.622 5.283 4.660 0.000 0.000 0.330 207 W C -0.407 176.152 176.519 0.065 0.000 1.063 207 W CA -0.363 57.057 57.345 0.126 0.000 1.222 207 W CB 1.939 31.477 29.460 0.130 0.000 1.349 207 W HN 0.567 nan 8.180 nan 0.000 0.536 208 L N 4.391 125.814 121.223 0.333 0.000 2.325 208 L HA 0.704 5.044 4.340 0.000 0.000 0.281 208 L C -1.216 175.773 176.870 0.197 0.000 1.004 208 L CA -0.808 54.152 54.840 0.200 0.000 0.823 208 L CB 1.184 43.317 42.059 0.123 0.000 1.236 208 L HN 0.179 nan 8.230 nan 0.000 0.415 209 V N 5.483 125.471 119.914 0.122 0.000 2.350 209 V HA 0.554 4.674 4.120 0.000 0.000 0.285 209 V C -0.482 175.630 176.094 0.030 0.000 1.014 209 V CA -0.448 61.892 62.300 0.067 0.000 0.831 209 V CB 1.234 33.063 31.823 0.010 0.000 1.000 209 V HN 0.800 nan 8.190 nan 0.000 0.433 210 Q N 2.973 122.791 119.800 0.031 0.000 2.274 210 Q HA 0.448 4.788 4.340 0.000 0.000 0.268 210 Q C -0.454 175.552 176.000 0.010 0.000 1.015 210 Q CA -0.970 54.842 55.803 0.015 0.000 0.775 210 Q CB 2.297 31.049 28.738 0.022 0.000 1.256 210 Q HN 0.951 nan 8.270 nan 0.000 0.442 211 E N 0.968 121.168 120.200 -0.001 0.000 2.149 211 E HA -0.312 4.038 4.350 0.000 0.000 0.191 211 E C 0.698 177.299 176.600 0.001 0.000 1.384 211 E CA 1.165 57.565 56.400 -0.001 0.000 0.698 211 E CB -2.217 27.484 29.700 0.003 0.000 1.086 211 E HN 1.075 nan 8.360 nan 0.000 0.338 212 G N -1.340 107.457 108.800 -0.004 0.000 2.320 212 G HA2 -0.381 3.579 3.960 0.000 0.000 0.242 212 G HA3 -0.381 3.579 3.960 0.000 0.000 0.242 212 G C 0.139 175.042 174.900 0.005 0.000 1.033 212 G CA 0.272 45.369 45.100 -0.006 0.000 0.620 212 G HN 0.461 nan 8.290 nan 0.000 0.517 213 Q N 1.294 121.107 119.800 0.021 0.000 2.286 213 Q HA 0.580 4.921 4.340 0.000 0.000 0.257 213 Q C 0.530 176.575 176.000 0.075 0.000 0.941 213 Q CA 0.241 56.071 55.803 0.045 0.000 0.912 213 Q CB 0.828 29.593 28.738 0.044 0.000 1.192 213 Q HN 0.682 nan 8.270 nan 0.000 0.410 214 R N 1.661 122.231 120.500 0.117 0.000 2.514 214 R HA 0.523 4.863 4.340 0.000 0.000 0.301 214 R C -0.255 176.245 176.300 0.334 0.000 0.962 214 R CA -0.530 55.708 56.100 0.230 0.000 0.882 214 R CB 1.645 32.053 30.300 0.181 0.000 1.143 214 R HN 0.466 nan 8.270 nan 0.000 0.452 215 Q N 2.147 122.188 119.800 0.401 0.000 2.305 215 Q HA 0.327 4.667 4.340 0.000 0.000 0.271 215 Q C -1.680 174.418 176.000 0.164 0.000 1.046 215 Q CA -0.720 55.230 55.803 0.246 0.000 0.798 215 Q CB 2.683 31.490 28.738 0.115 0.000 1.286 215 Q HN 0.443 nan 8.270 nan 0.000 0.435 216 F N 1.955 121.716 119.950 -0.315 0.000 2.443 216 F HA 0.570 5.097 4.527 0.000 0.000 0.335 216 F C -1.084 174.485 175.800 -0.386 0.000 1.104 216 F CA -1.058 56.495 58.000 -0.746 0.000 1.013 216 F CB 1.077 39.263 39.000 -1.356 0.000 1.136 216 F HN 0.615 nan 8.300 nan 0.000 0.470 217 C N 9.390 127.966 119.300 -1.206 0.000 2.301 217 C HA 0.633 5.093 4.460 0.000 0.000 0.323 217 C C -2.569 171.742 174.990 -1.131 0.000 1.265 217 C CA -2.196 56.318 59.018 -0.839 0.000 1.503 217 C CB 0.390 27.904 27.740 -0.376 0.000 2.195 217 C HN 0.710 nan 8.230 nan 0.000 0.477 218 P HA 0.278 nan 4.420 nan 0.000 0.272 218 P C -0.501 176.653 177.300 -0.243 0.000 1.223 218 P CA 0.201 63.028 63.100 -0.456 0.000 0.784 218 P CB 0.604 32.221 31.700 -0.138 0.000 0.923 219 A N 2.455 125.200 122.820 -0.126 0.000 2.332 219 A HA 0.316 4.636 4.320 0.000 0.000 0.258 219 A C -0.195 177.377 177.584 -0.021 0.000 1.087 219 A CA -0.346 51.663 52.037 -0.045 0.000 0.802 219 A CB 0.061 19.052 19.000 -0.014 0.000 1.042 219 A HN 0.380 nan 8.150 nan 0.000 0.489 220 V N 3.094 123.010 119.914 0.003 0.000 2.461 220 V HA 0.227 4.347 4.120 0.000 0.000 0.275 220 V C -1.958 174.145 176.094 0.014 0.000 1.047 220 V CA -1.041 61.263 62.300 0.006 0.000 0.955 220 V CB 0.703 32.534 31.823 0.013 0.000 0.988 220 V HN 0.801 nan 8.190 nan 0.000 0.471 221 P HA 0.320 nan 4.420 nan 0.000 0.262 221 P C -0.485 176.826 177.300 0.020 0.000 1.182 221 P CA 0.482 63.592 63.100 0.016 0.000 0.761 221 P CB 0.458 32.166 31.700 0.014 0.000 0.795 222 A N 2.118 124.952 122.820 0.023 0.000 2.606 222 A HA 0.535 4.855 4.320 0.000 0.000 0.293 222 A C -1.063 176.536 177.584 0.025 0.000 1.082 222 A CA -0.585 51.467 52.037 0.026 0.000 0.685 222 A CB 1.335 20.355 19.000 0.033 0.000 1.284 222 A HN 0.369 nan 8.150 nan 0.000 0.408 223 E N 1.156 121.371 120.200 0.025 0.000 2.105 223 E HA 0.551 4.902 4.350 0.000 0.000 0.285 223 E C 0.111 176.727 176.600 0.028 0.000 1.055 223 E CA 0.187 56.601 56.400 0.024 0.000 0.843 223 E CB 0.957 30.669 29.700 0.021 0.000 1.067 223 E HN 0.920 nan 8.360 nan 0.000 0.398 224 A N 6.663 129.500 122.820 0.028 0.000 2.990 224 A HA 0.177 4.497 4.320 0.000 0.000 0.282 224 A C 0.845 178.448 177.584 0.031 0.000 1.688 224 A CA -0.185 51.871 52.037 0.033 0.000 1.391 224 A CB -0.583 18.436 19.000 0.032 0.000 1.112 224 A HN 0.880 nan 8.150 nan 0.000 0.588 225 L N -0.021 121.221 121.223 0.032 0.000 2.109 225 L HA 0.061 4.402 4.340 0.000 0.000 0.207 225 L C 0.406 177.295 176.870 0.032 0.000 1.086 225 L CA 0.832 55.689 54.840 0.028 0.000 0.760 225 L CB 0.067 42.141 42.059 0.025 0.000 0.910 225 L HN 0.582 nan 8.230 nan 0.000 0.437 226 D N -1.830 118.594 120.400 0.040 0.000 2.591 226 D HA 0.108 4.748 4.640 0.000 0.000 0.222 226 D C 0.245 176.584 176.300 0.064 0.000 1.360 226 D CA -0.159 53.868 54.000 0.046 0.000 0.967 226 D CB 1.558 42.382 40.800 0.039 0.000 1.456 226 D HN -0.253 nan 8.370 nan 0.000 0.588 227 T N 1.529 116.121 114.554 0.063 0.000 3.118 227 T HA 0.036 4.386 4.350 0.000 0.000 0.260 227 T C 0.653 175.411 174.700 0.098 0.000 1.139 227 T CA 0.565 62.709 62.100 0.073 0.000 1.085 227 T CB -0.065 68.836 68.868 0.054 0.000 0.934 227 T HN 0.388 nan 8.240 nan 0.000 0.518 228 T N 1.982 116.598 114.554 0.103 0.000 2.822 228 T HA 0.311 4.661 4.350 0.000 0.000 0.288 228 T C 1.439 176.280 174.700 0.234 0.000 0.991 228 T CA 0.865 63.044 62.100 0.132 0.000 1.176 228 T CB 0.085 69.014 68.868 0.102 0.000 0.951 228 T HN 0.474 nan 8.240 nan 0.000 0.526 229 G N 2.326 111.262 108.800 0.227 0.000 2.148 229 G HA2 -0.235 3.725 3.960 0.000 0.000 0.254 229 G HA3 -0.235 3.725 3.960 0.000 0.000 0.254 229 G C 1.087 176.064 174.900 0.129 0.000 0.981 229 G CA 0.275 45.541 45.100 0.276 0.000 0.670 229 G HN 1.050 nan 8.290 nan 0.000 0.528 230 A N 0.094 122.986 122.820 0.120 0.000 1.898 230 A HA 0.318 4.638 4.320 0.000 0.000 0.216 230 A C 2.786 180.411 177.584 0.068 0.000 1.181 230 A CA 2.241 54.329 52.037 0.085 0.000 0.620 230 A CB -0.957 18.090 19.000 0.080 0.000 0.819 230 A HN 1.585 nan 8.150 nan 0.000 0.442 231 G N -0.093 108.737 108.800 0.050 0.000 2.418 231 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 231 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 231 G C 1.141 176.079 174.900 0.063 0.000 1.158 231 G CA 1.200 46.328 45.100 0.046 0.000 0.771 231 G HN 0.481 nan 8.290 nan 0.000 0.545 232 D N 0.331 120.736 120.400 0.008 0.000 2.117 232 D HA -0.079 4.561 4.640 0.000 0.000 0.197 232 D C 2.689 178.916 176.300 -0.122 0.000 0.987 232 D CA 1.490 55.461 54.000 -0.049 0.000 0.829 232 D CB -0.577 40.172 40.800 -0.086 0.000 0.961 232 D HN 0.222 nan 8.370 nan 0.000 0.460 233 T N 0.780 115.215 114.554 -0.199 0.000 2.708 233 T HA -0.153 4.197 4.350 0.000 0.000 0.266 233 T C 1.754 176.421 174.700 -0.056 0.000 1.037 233 T CA 0.683 62.650 62.100 -0.221 0.000 1.146 233 T CB -0.549 68.200 68.868 -0.198 0.000 0.865 233 T HN 0.112 nan 8.240 nan 0.000 0.435 234 F N 1.363 121.258 119.950 -0.091 0.000 2.069 234 F HA -0.095 4.432 4.527 0.000 0.000 0.298 234 F C 2.126 177.902 175.800 -0.039 0.000 1.113 234 F CA 1.169 59.138 58.000 -0.052 0.000 1.214 234 F CB -0.370 38.609 39.000 -0.035 0.000 0.978 234 F HN 0.049 nan 8.300 nan 0.000 0.474 235 L N -0.076 121.280 121.223 0.222 0.000 1.994 235 L HA -0.163 4.177 4.340 0.000 0.000 0.208 235 L C 2.599 179.472 176.870 0.006 0.000 1.071 235 L CA 1.684 56.604 54.840 0.134 0.000 0.745 235 L CB -0.872 41.264 42.059 0.128 0.000 0.892 235 L HN 0.219 nan 8.230 nan 0.000 0.431 236 A N -0.505 122.299 122.820 -0.026 0.000 1.873 236 A HA -0.097 4.223 4.320 0.000 0.000 0.218 236 A C 1.380 178.918 177.584 -0.076 0.000 1.193 236 A CA 1.596 53.603 52.037 -0.051 0.000 0.629 236 A CB -1.064 17.885 19.000 -0.085 0.000 0.826 236 A HN 0.272 nan 8.150 nan 0.000 0.447 240 A N -0.291 122.512 122.820 -0.028 0.000 1.883 240 A HA -0.182 4.138 4.320 0.000 0.000 0.217 240 A C 2.297 179.869 177.584 -0.020 0.000 1.186 240 A CA 2.639 54.660 52.037 -0.028 0.000 0.624 240 A CB -1.014 17.959 19.000 -0.045 0.000 0.822 240 A HN 0.560 nan 8.150 nan 0.000 0.444 241 S N -0.367 115.325 115.700 -0.012 0.000 2.359 241 S HA -0.105 4.365 4.470 0.000 0.000 0.224 241 S C 2.195 176.818 174.600 0.038 0.000 1.035 241 S CA 1.861 60.086 58.200 0.042 0.000 1.018 241 S CB -0.545 62.752 63.200 0.162 0.000 0.876 241 S HN 0.883 nan 8.310 nan 0.000 0.448 242 A N 1.129 123.959 122.820 0.016 0.000 1.902 242 A HA 0.048 4.368 4.320 0.000 0.000 0.217 242 A C 2.134 179.724 177.584 0.011 0.000 1.181 242 A CA 1.444 53.487 52.037 0.011 0.000 0.623 242 A CB -0.823 18.180 19.000 0.005 0.000 0.818 242 A HN 0.515 nan 8.150 nan 0.000 0.443 243 L N -0.286 120.942 121.223 0.007 0.000 2.017 243 L HA -0.105 4.235 4.340 0.000 0.000 0.208 243 L C 2.430 179.301 176.870 0.003 0.000 1.073 243 L CA 1.545 56.389 54.840 0.007 0.000 0.745 243 L CB -0.905 41.156 42.059 0.004 0.000 0.894 243 L HN 0.388 nan 8.230 nan 0.000 0.432 244 L N -1.220 120.002 121.223 -0.002 0.000 2.265 244 L HA -0.176 4.164 4.340 0.000 0.000 0.215 244 L C 2.001 178.872 176.870 0.001 0.000 1.117 244 L CA 0.906 55.743 54.840 -0.006 0.000 0.782 244 L CB -0.294 41.754 42.059 -0.018 0.000 0.914 244 L HN 0.248 nan 8.230 nan 0.000 0.441 245 R N -0.563 119.943 120.500 0.010 0.000 2.397 245 R HA 0.197 4.537 4.340 0.000 0.000 0.241 245 R C 1.048 177.353 176.300 0.009 0.000 0.914 245 R CA 0.491 56.599 56.100 0.012 0.000 1.071 245 R CB 0.652 30.965 30.300 0.023 0.000 1.116 245 R HN 0.284 nan 8.270 nan 0.000 0.524 246 G N 1.730 110.535 108.800 0.008 0.000 2.221 246 G HA2 -0.263 3.697 3.960 0.000 0.000 0.265 246 G HA3 -0.263 3.697 3.960 0.000 0.000 0.265 246 G C 0.088 174.993 174.900 0.008 0.000 1.041 246 G CA 0.572 45.677 45.100 0.008 0.000 0.807 246 G HN 0.286 nan 8.290 nan 0.000 0.502 247 V N -4.140 115.779 119.914 0.009 0.000 3.141 247 V HA 0.999 5.119 4.120 0.000 0.000 0.312 247 V C 0.526 176.626 176.094 0.009 0.000 1.157 247 V CA -0.639 61.666 62.300 0.008 0.000 1.041 247 V CB 1.545 33.371 31.823 0.004 0.000 1.071 247 V HN 1.747 nan 8.190 nan 0.000 0.441 248 A N 1.342 124.167 122.820 0.009 0.000 2.313 248 A HA 0.761 5.081 4.320 0.000 0.000 0.261 248 A C -2.398 175.192 177.584 0.009 0.000 1.090 248 A CA -1.482 50.562 52.037 0.012 0.000 0.807 248 A CB -0.719 18.288 19.000 0.012 0.000 1.055 248 A HN 0.855 nan 8.150 nan 0.000 0.492 249 P HA 0.084 nan 4.420 nan 0.000 0.261 249 P C -0.981 176.321 177.300 0.003 0.000 1.173 249 P CA 0.709 63.814 63.100 0.008 0.000 0.760 249 P CB 0.348 32.063 31.700 0.024 0.000 0.783 250 D N 1.665 122.055 120.400 -0.016 0.000 2.714 250 D HA 0.424 5.064 4.640 0.000 0.000 0.278 250 D C 0.913 177.184 176.300 -0.048 0.000 1.102 250 D CA -0.880 53.106 54.000 -0.022 0.000 1.108 250 D CB 0.072 40.857 40.800 -0.026 0.000 1.444 250 D HN 0.140 nan 8.370 nan 0.000 0.568 251 A N -0.315 122.473 122.820 -0.052 0.000 1.917 251 A HA -0.155 4.165 4.320 0.000 0.000 0.219 251 A C 2.006 179.503 177.584 -0.145 0.000 1.182 251 A CA 1.986 53.975 52.037 -0.081 0.000 0.633 251 A CB -0.950 18.010 19.000 -0.067 0.000 0.819 251 A HN 0.505 nan 8.150 nan 0.000 0.448 252 L N -0.410 120.710 121.223 -0.171 0.000 2.083 252 L HA -0.033 4.307 4.340 0.000 0.000 0.209 252 L C 2.654 179.272 176.870 -0.421 0.000 1.083 252 L CA 2.047 56.697 54.840 -0.315 0.000 0.752 252 L CB -0.734 41.163 42.059 -0.270 0.000 0.899 252 L HN 0.349 nan 8.230 nan 0.000 0.433 253 A N -0.768 121.918 122.820 -0.223 0.000 1.902 253 A HA -0.176 4.144 4.320 0.000 0.000 0.217 253 A C 2.119 179.569 177.584 -0.222 0.000 1.181 253 A CA 1.986 53.928 52.037 -0.157 0.000 0.623 253 A CB -0.803 18.148 19.000 -0.082 0.000 0.818 253 A HN 0.428 nan 8.150 nan 0.000 0.443 254 L N -0.610 120.494 121.223 -0.198 0.000 2.156 254 L HA -0.031 4.309 4.340 0.000 0.000 0.208 254 L C 2.911 179.651 176.870 -0.216 0.000 1.095 254 L CA 1.528 56.245 54.840 -0.206 0.000 0.770 254 L CB -0.701 41.345 42.059 -0.021 0.000 0.914 254 L HN 0.385 nan 8.230 nan 0.000 0.439 255 A N -1.136 121.548 122.820 -0.228 0.000 1.858 255 A HA -0.225 4.095 4.320 0.000 0.000 0.216 255 A C 2.209 179.710 177.584 -0.139 0.000 1.190 255 A CA 1.542 53.460 52.037 -0.198 0.000 0.617 255 A CB -0.733 18.118 19.000 -0.249 0.000 0.827 255 A HN 0.439 nan 8.150 nan 0.000 0.443 256 H N -0.057 118.926 119.070 -0.145 0.000 2.319 256 H HA -0.069 4.488 4.556 0.000 0.000 0.299 256 H C 2.547 177.753 175.328 -0.204 0.000 1.092 256 H CA 1.413 57.375 56.048 -0.144 0.000 1.302 256 H CB -0.916 28.765 29.762 -0.135 0.000 1.373 256 H HN 0.503 nan 8.280 nan 0.000 0.497 257 A N 0.493 123.175 122.820 -0.231 0.000 1.940 257 A HA -0.173 4.147 4.320 0.000 0.000 0.219 257 A C 2.702 180.099 177.584 -0.312 0.000 1.176 257 A CA 1.914 53.641 52.037 -0.517 0.000 0.631 257 A CB -0.595 17.610 19.000 -1.325 0.000 0.814 257 A HN 0.387 nan 8.150 nan 0.000 0.446 258 S N -0.520 115.095 115.700 -0.140 0.000 2.383 258 S HA -0.125 4.345 4.470 0.000 0.000 0.227 258 S C 2.042 176.670 174.600 0.047 0.000 1.026 258 S CA 1.238 59.495 58.200 0.095 0.000 0.981 258 S CB -0.276 62.969 63.200 0.074 0.000 0.818 258 S HN 0.622 nan 8.310 nan 0.000 0.472 259 R N 1.234 121.739 120.500 0.008 0.000 2.092 259 R HA 0.047 4.387 4.340 0.000 0.000 0.231 259 R C 2.587 178.896 176.300 0.016 0.000 1.119 259 R CA 1.205 57.315 56.100 0.017 0.000 0.970 259 R CB -0.473 29.841 30.300 0.023 0.000 0.864 259 R HN 0.402 nan 8.270 nan 0.000 0.440 260 A N 1.383 124.201 122.820 -0.005 0.000 1.898 260 A HA -0.059 4.261 4.320 0.000 0.000 0.216 260 A C 2.373 179.973 177.584 0.025 0.000 1.181 260 A CA 1.546 53.578 52.037 -0.008 0.000 0.620 260 A CB -0.560 18.409 19.000 -0.053 0.000 0.819 260 A HN 0.372 nan 8.150 nan 0.000 0.442 261 A N -0.168 122.684 122.820 0.053 0.000 1.972 261 A HA 0.189 4.509 4.320 0.000 0.000 0.219 261 A C 2.436 180.073 177.584 0.088 0.000 1.169 261 A CA 1.886 53.983 52.037 0.101 0.000 0.635 261 A CB -0.864 18.263 19.000 0.211 0.000 0.810 261 A HN 1.007 nan 8.150 nan 0.000 0.446 262 A N 0.121 122.984 122.820 0.072 0.000 1.902 262 A HA -0.090 4.230 4.320 0.000 0.000 0.217 262 A C 2.095 179.714 177.584 0.059 0.000 1.181 262 A CA 1.492 53.564 52.037 0.058 0.000 0.623 262 A CB -0.576 18.450 19.000 0.043 0.000 0.818 262 A HN 0.503 nan 8.150 nan 0.000 0.443 263 I N -0.600 120.005 120.570 0.058 0.000 2.179 263 I HA -0.244 3.926 4.170 0.000 0.000 0.242 263 I C 2.632 178.804 176.117 0.093 0.000 1.088 263 I CA 1.839 63.178 61.300 0.064 0.000 1.357 263 I CB -0.722 37.314 38.000 0.060 0.000 1.051 263 I HN 0.249 nan 8.210 nan 0.000 0.409 264 T N 0.740 115.368 114.554 0.123 0.000 2.720 264 T HA -0.163 4.187 4.350 0.000 0.000 0.268 264 T C 1.949 176.734 174.700 0.143 0.000 1.037 264 T CA 1.839 64.052 62.100 0.188 0.000 1.144 264 T CB -0.433 68.573 68.868 0.230 0.000 0.864 264 T HN 0.405 nan 8.240 nan 0.000 0.444 265 V N 1.359 121.337 119.914 0.106 0.000 2.626 265 V HA -0.053 4.067 4.120 0.000 0.000 0.252 265 V C 2.266 178.399 176.094 0.065 0.000 1.067 265 V CA 1.789 64.138 62.300 0.083 0.000 1.081 265 V CB -1.128 30.735 31.823 0.067 0.000 0.686 265 V HN 0.552 nan 8.190 nan 0.000 0.468 266 S N -0.340 115.396 115.700 0.061 0.000 2.603 266 S HA 0.242 4.712 4.470 0.000 0.000 0.220 266 S C 0.872 175.498 174.600 0.042 0.000 0.967 266 S CA -0.322 57.906 58.200 0.046 0.000 0.920 266 S CB -0.276 62.948 63.200 0.040 0.000 0.773 266 S HN 0.732 nan 8.310 nan 0.000 0.529 267 R N 0.568 121.099 120.500 0.052 0.000 2.803 267 R HA 0.565 4.905 4.340 0.000 0.000 0.276 267 R C -0.646 175.672 176.300 0.030 0.000 0.978 267 R CA -0.813 55.310 56.100 0.038 0.000 0.939 267 R CB 1.415 31.740 30.300 0.042 0.000 1.179 267 R HN 0.181 nan 8.270 nan 0.000 0.472 268 R N 0.481 120.988 120.500 0.011 0.000 2.457 268 R HA 0.581 4.922 4.340 0.000 0.000 0.284 268 R C 0.198 176.483 176.300 -0.025 0.000 1.024 268 R CA 0.123 56.224 56.100 0.002 0.000 1.025 268 R CB 1.509 31.809 30.300 0.001 0.000 1.063 268 R HN 0.898 nan 8.270 nan 0.000 0.493 269 G N 0.557 109.340 108.800 -0.029 0.000 2.466 269 G HA2 -0.210 3.751 3.960 0.000 0.000 0.316 269 G HA3 -0.210 3.751 3.960 0.000 0.000 0.316 269 G C -0.059 174.766 174.900 -0.124 0.000 1.270 269 G CA -0.284 44.777 45.100 -0.065 0.000 0.982 269 G HN 0.516 nan 8.290 nan 0.000 0.506 270 T N -0.413 114.012 114.554 -0.215 0.000 3.166 270 T HA 0.337 4.687 4.350 0.000 0.000 0.182 270 T C 2.217 176.278 174.700 -1.065 0.000 0.810 270 T CA 0.956 62.820 62.100 -0.394 0.000 1.441 270 T CB -0.516 68.266 68.868 -0.143 0.000 2.201 270 T HN 0.996 nan 8.240 nan 0.000 0.414 271 L N 2.372 123.141 121.223 -0.757 0.000 2.081 271 L HA -0.090 4.250 4.340 0.000 0.000 0.212 271 L C 2.404 178.967 176.870 -0.512 0.000 1.080 271 L CA 2.303 56.692 54.840 -0.751 0.000 0.754 271 L CB -0.988 40.961 42.059 -0.182 0.000 0.893 271 L HN 0.507 nan 8.230 nan 0.000 0.433 272 S N -1.261 114.255 115.700 -0.306 0.000 2.474 272 S HA 0.008 4.478 4.470 0.000 0.000 0.235 272 S C 1.860 176.374 174.600 -0.143 0.000 0.997 272 S CA 0.587 58.694 58.200 -0.154 0.000 0.949 272 S CB -0.636 62.517 63.200 -0.077 0.000 0.766 272 S HN 0.489 nan 8.310 nan 0.000 0.517 273 A N 0.336 123.003 122.820 -0.254 0.000 2.195 273 A HA 0.450 4.770 4.320 0.000 0.000 0.210 273 A C 0.287 177.940 177.584 0.114 0.000 1.165 273 A CA -0.267 51.722 52.037 -0.079 0.000 0.806 273 A CB -0.322 18.646 19.000 -0.054 0.000 0.847 273 A HN 0.425 nan 8.150 nan 0.000 0.482 274 F N 1.246 121.213 119.950 0.028 0.000 2.418 274 F HA 0.369 4.896 4.527 0.000 0.000 0.341 274 F C -1.835 173.973 175.800 0.014 0.000 1.120 274 F CA -3.386 54.628 58.000 0.024 0.000 1.232 274 F CB -0.225 38.789 39.000 0.024 0.000 1.175 274 F HN 0.016 nan 8.300 nan 0.000 0.569 275 P HA 0.154 nan 4.420 nan 0.000 0.269 275 P C 0.026 177.377 177.300 0.086 0.000 1.209 275 P CA -0.172 62.989 63.100 0.102 0.000 0.776 275 P CB 0.680 32.412 31.700 0.054 0.000 0.876 276 G N 0.931 109.762 108.800 0.052 0.000 2.547 276 G HA2 0.199 4.160 3.960 0.000 0.000 0.291 276 G HA3 0.199 4.160 3.960 0.000 0.000 0.291 276 G C 1.092 176.001 174.900 0.015 0.000 1.211 276 G CA -0.450 44.671 45.100 0.036 0.000 0.950 276 G HN 0.413 nan 8.290 nan 0.000 0.504 277 S N -0.414 115.290 115.700 0.007 0.000 2.374 277 S HA -0.149 4.321 4.470 0.000 0.000 0.227 277 S C 2.430 177.021 174.600 -0.015 0.000 1.037 277 S CA 1.273 59.468 58.200 -0.007 0.000 1.024 277 S CB -0.198 62.997 63.200 -0.008 0.000 0.861 277 S HN 0.570 nan 8.310 nan 0.000 0.456 278 R N 0.902 121.395 120.500 -0.011 0.000 2.092 278 R HA -0.013 4.327 4.340 0.000 0.000 0.231 278 R C 2.332 178.620 176.300 -0.019 0.000 1.119 278 R CA 1.178 57.269 56.100 -0.016 0.000 0.970 278 R CB -0.233 30.060 30.300 -0.011 0.000 0.864 278 R HN 0.537 nan 8.270 nan 0.000 0.440 279 E N 0.462 120.655 120.200 -0.012 0.000 2.077 279 E HA -0.183 4.167 4.350 0.000 0.000 0.193 279 E C 1.820 178.402 176.600 -0.030 0.000 0.989 279 E CA 0.795 57.187 56.400 -0.013 0.000 0.800 279 E CB -0.004 29.698 29.700 0.002 0.000 0.746 279 E HN 0.076 nan 8.360 nan 0.000 0.452 280 L N 0.986 122.189 121.223 -0.033 0.000 1.994 280 L HA -0.141 4.199 4.340 0.000 0.000 0.208 280 L C 2.419 179.238 176.870 -0.086 0.000 1.071 280 L CA 1.908 56.713 54.840 -0.059 0.000 0.745 280 L CB -1.386 40.643 42.059 -0.050 0.000 0.892 280 L HN 0.062 nan 8.230 nan 0.000 0.431 281 A N -0.600 122.179 122.820 -0.067 0.000 1.892 281 A HA -0.245 4.075 4.320 0.000 0.000 0.218 281 A C 2.478 180.012 177.584 -0.083 0.000 1.188 281 A CA 2.368 54.361 52.037 -0.074 0.000 0.631 281 A CB -1.045 17.926 19.000 -0.049 0.000 0.822 281 A HN 0.445 nan 8.150 nan 0.000 0.447 282 A N -0.033 122.750 122.820 -0.062 0.000 1.908 282 A HA -0.094 4.226 4.320 0.000 0.000 0.218 282 A C 2.231 179.771 177.584 -0.073 0.000 1.181 282 A CA 1.696 53.700 52.037 -0.054 0.000 0.627 282 A CB -0.670 18.310 19.000 -0.034 0.000 0.818 282 A HN 1.089 nan 8.150 nan 0.000 0.445 283 L N -1.941 119.227 121.223 -0.092 0.000 2.240 283 L HA 0.138 4.478 4.340 0.000 0.000 0.211 283 L C 1.791 178.495 176.870 -0.276 0.000 1.106 283 L CA 1.066 55.840 54.840 -0.111 0.000 0.793 283 L CB -0.243 41.771 42.059 -0.075 0.000 0.927 283 L HN 0.292 nan 8.230 nan 0.000 0.446 284 L N 0.196 121.211 121.223 -0.348 0.000 2.552 284 L HA 0.071 4.411 4.340 0.000 0.000 0.227 284 L C 1.230 177.837 176.870 -0.438 0.000 1.146 284 L CA 0.396 54.867 54.840 -0.615 0.000 0.858 284 L CB -0.201 41.645 42.059 -0.355 0.000 0.969 284 L HN 0.371 nan 8.230 nan 0.000 0.451 285 T N 0.000 114.427 114.554 -0.212 0.000 3.816 285 T HA 0.000 4.350 4.350 0.000 0.000 0.228 285 T CA 0.000 62.047 62.100 -0.088 0.000 1.349 285 T CB 0.000 68.830 68.868 -0.064 0.000 0.612 285 T HN 0.000 nan 8.240 nan 0.000 0.658