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 3gdq_1_A DATA FIRST_RESID 6 DATA SEQUENCE GIAIGIDLGT TYSCVGVFQH GKVEIIANDQ GNRTTPSYVA FTDTERLIGD DATA SEQUENCE AAKNQVAMNP QNTVFDAKRL IGRKFNDPVV QADMKLWPFQ VINEGGKPKV DATA SEQUENCE LVSYKGENKA FYPEEISSMV LTKLKETAEA FLGHPVTNAV ITVPAYFNDS DATA SEQUENCE QRQATKDAGV IAGLNVLRII NEPTAAAIAY GLDKXXXGER HVLIFDLGGG DATA SEQUENCE TFDVSILTID DGIFEVKATA GDTHLGGEDF DNRLVSHFVE EFKRKHKKDI DATA SEQUENCE SQNKRAVRRL RTACERAKRT LSSSTQANLE IDSLYEGIDF YTSITRARFE DATA SEQUENCE ELCADLFRGT LEPVEKALRD AKMDKAKIHD IVLVGGSTRI PKVQRLLQDY DATA SEQUENCE FNGRDLNKSI NPDEAVAYGA AVQAAILMG 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.589 3.960 -0.618 0.000 0.244 6 G C 0.000 174.907 174.900 0.012 0.000 0.946 6 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 7 I N 1.814 122.399 120.570 0.025 0.000 2.378 7 I HA 0.817 4.616 4.170 -0.618 0.000 0.291 7 I C 0.137 176.297 176.117 0.070 0.000 0.992 7 I CA -0.517 60.824 61.300 0.068 0.000 1.154 7 I CB 1.600 39.684 38.000 0.140 0.000 1.315 7 I HN 0.333 nan 8.210 nan 0.000 0.448 8 A N 7.688 130.540 122.820 0.053 0.000 2.384 8 A HA 0.862 4.812 4.320 -0.618 0.000 0.312 8 A C -0.660 176.942 177.584 0.028 0.000 1.113 8 A CA -0.716 51.343 52.037 0.036 0.000 0.779 8 A CB 1.073 20.085 19.000 0.019 0.000 1.307 8 A HN 0.743 nan 8.150 nan 0.000 0.436 9 I N -1.032 119.546 120.570 0.013 0.000 2.707 9 I HA 0.851 4.650 4.170 -0.618 0.000 0.309 9 I C 0.264 176.371 176.117 -0.016 0.000 1.001 9 I CA -0.950 60.346 61.300 -0.006 0.000 1.129 9 I CB 2.097 40.088 38.000 -0.015 0.000 1.308 9 I HN 0.595 nan 8.210 nan 0.000 0.466 10 G N 5.303 114.086 108.800 -0.028 0.000 2.335 10 G HA2 0.687 4.277 3.960 -0.618 0.000 0.316 10 G HA3 0.687 4.277 3.960 -0.618 0.000 0.316 10 G C -0.873 174.009 174.900 -0.031 0.000 1.129 10 G CA -0.643 44.438 45.100 -0.031 0.000 0.899 10 G HN 0.602 nan 8.290 nan 0.000 0.448 11 I N 1.894 122.448 120.570 -0.027 0.000 2.447 11 I HA 0.185 3.984 4.170 -0.618 0.000 0.287 11 I C -1.107 174.996 176.117 -0.023 0.000 1.023 11 I CA -0.857 60.430 61.300 -0.023 0.000 1.083 11 I CB 2.374 40.362 38.000 -0.020 0.000 1.245 11 I HN 0.373 nan 8.210 nan 0.000 0.434 12 D N 7.126 127.517 120.400 -0.015 0.000 2.365 12 D HA 0.198 4.467 4.640 -0.618 0.000 0.237 12 D C -0.854 175.441 176.300 -0.008 0.000 1.190 12 D CA -0.304 53.687 54.000 -0.015 0.000 0.867 12 D CB 1.170 41.971 40.800 0.003 0.000 1.050 12 D HN 0.262 nan 8.370 nan 0.000 0.491 13 L N 5.043 126.254 121.223 -0.021 0.000 2.315 13 L HA 0.578 4.547 4.340 -0.618 0.000 0.278 13 L C 0.285 177.150 176.870 -0.009 0.000 1.088 13 L CA -0.298 54.536 54.840 -0.009 0.000 0.899 13 L CB 0.631 42.685 42.059 -0.007 0.000 1.277 13 L HN 0.402 nan 8.230 nan 0.000 0.431 14 G N 2.002 110.814 108.800 0.020 0.000 2.476 14 G HA2 0.349 3.938 3.960 -0.618 0.000 0.286 14 G HA3 0.349 3.938 3.960 -0.618 0.000 0.286 14 G C 0.585 175.519 174.900 0.058 0.000 1.177 14 G CA 0.021 45.145 45.100 0.040 0.000 0.870 14 G HN 0.578 nan 8.290 nan 0.000 0.528 15 T N 0.158 114.756 114.554 0.073 0.000 2.720 15 T HA -0.180 3.800 4.350 -0.618 0.000 0.268 15 T C 2.583 177.358 174.700 0.123 0.000 1.037 15 T CA 2.464 64.626 62.100 0.103 0.000 1.144 15 T CB -0.189 68.751 68.868 0.120 0.000 0.864 15 T HN 0.753 nan 8.240 nan 0.000 0.444 16 T N -2.405 112.242 114.554 0.155 0.000 3.026 16 T HA 0.252 4.231 4.350 -0.618 0.000 0.245 16 T C -0.048 174.670 174.700 0.029 0.000 1.004 16 T CA -0.291 61.912 62.100 0.172 0.000 1.069 16 T CB 0.107 69.143 68.868 0.279 0.000 1.005 16 T HN 0.249 nan 8.240 nan 0.000 0.472 17 Y N 0.975 121.326 120.300 0.085 0.000 2.457 17 Y HA 0.717 4.895 4.550 -0.621 0.000 0.343 17 Y C -0.236 175.684 175.900 0.035 0.000 0.994 17 Y CA -1.017 57.117 58.100 0.057 0.000 1.031 17 Y CB 2.670 41.153 38.460 0.037 0.000 1.246 17 Y HN 0.079 nan 8.280 nan 0.000 0.449 18 S N 1.092 116.877 115.700 0.142 0.000 2.648 18 S HA 0.767 4.867 4.470 -0.618 0.000 0.305 18 S C -1.353 173.290 174.600 0.072 0.000 1.094 18 S CA -0.655 57.592 58.200 0.078 0.000 0.983 18 S CB 2.028 65.245 63.200 0.029 0.000 1.101 18 S HN 0.734 nan 8.310 nan 0.000 0.514 19 C N 1.663 120.984 119.300 0.036 0.000 2.985 19 C HA 0.786 4.875 4.460 -0.618 0.000 0.332 19 C C -1.210 173.775 174.990 -0.010 0.000 1.164 19 C CA -0.307 58.722 59.018 0.019 0.000 1.347 19 C CB 0.680 28.439 27.740 0.031 0.000 1.764 19 C HN 0.738 nan 8.230 nan 0.000 0.489 20 V N 5.163 125.056 119.914 -0.035 0.000 2.638 20 V HA 0.960 4.709 4.120 -0.618 0.000 0.306 20 V C 0.116 176.153 176.094 -0.095 0.000 1.052 20 V CA 0.843 63.108 62.300 -0.058 0.000 0.885 20 V CB 1.682 33.468 31.823 -0.063 0.000 0.999 20 V HN 1.329 nan 8.190 nan 0.000 0.424 21 G N 3.604 112.350 108.800 -0.091 0.000 2.605 21 G HA2 0.721 4.310 3.960 -0.618 0.000 0.296 21 G HA3 0.721 4.310 3.960 -0.618 0.000 0.296 21 G C -1.776 173.058 174.900 -0.110 0.000 1.304 21 G CA -0.599 44.424 45.100 -0.127 0.000 0.941 21 G HN 1.150 nan 8.290 nan 0.000 0.475 22 V N 0.608 120.448 119.914 -0.124 0.000 2.808 22 V HA 0.714 4.463 4.120 -0.618 0.000 0.308 22 V C -1.737 174.331 176.094 -0.044 0.000 1.099 22 V CA -1.032 61.234 62.300 -0.057 0.000 0.920 22 V CB 1.796 33.595 31.823 -0.040 0.000 1.014 22 V HN 0.730 nan 8.190 nan 0.000 0.425 23 F N 6.069 125.935 119.950 -0.140 0.000 2.405 23 F HA 0.716 4.794 4.527 -0.747 0.000 0.355 23 F C -0.149 175.579 175.800 -0.120 0.000 1.121 23 F CA 0.292 58.203 58.000 -0.147 0.000 1.112 23 F CB 0.938 39.856 39.000 -0.135 0.000 1.126 23 F HN 0.623 nan 8.300 nan 0.000 0.481 24 Q N 4.762 124.180 119.800 -0.636 0.000 2.320 24 Q HA 0.223 4.193 4.340 -0.618 0.000 0.272 24 Q C -0.858 174.791 176.000 -0.584 0.000 1.023 24 Q CA -0.840 54.632 55.803 -0.552 0.000 0.855 24 Q CB 1.291 29.781 28.738 -0.414 0.000 1.367 24 Q HN 0.910 nan 8.270 nan 0.000 0.406 25 H N 1.908 120.816 119.070 -0.270 0.000 2.626 25 H HA -0.267 3.924 4.556 -0.608 0.000 0.317 25 H C 0.843 175.999 175.328 -0.286 0.000 1.140 25 H CA 0.953 56.880 56.048 -0.203 0.000 1.134 25 H CB -1.306 28.383 29.762 -0.123 0.000 1.486 25 H HN 1.092 nan 8.280 nan 0.000 0.417 26 G N -0.248 108.302 108.800 -0.416 0.000 2.179 26 G HA2 -0.347 3.242 3.960 -0.618 0.000 0.260 26 G HA3 -0.347 3.242 3.960 -0.618 0.000 0.260 26 G C 0.209 174.834 174.900 -0.458 0.000 0.977 26 G CA 0.657 45.557 45.100 -0.334 0.000 0.641 26 G HN 0.856 nan 8.290 nan 0.000 0.533 27 K N -1.156 118.806 120.400 -0.729 0.000 2.533 27 K HA 0.761 4.710 4.320 -0.618 0.000 0.272 27 K C -0.881 175.460 176.600 -0.432 0.000 0.985 27 K CA -1.105 54.955 56.287 -0.378 0.000 0.876 27 K CB 2.199 34.619 32.500 -0.132 0.000 1.452 27 K HN 0.196 nan 8.250 nan 0.000 0.439 28 V N 2.054 121.814 119.914 -0.257 0.000 2.465 28 V HA 0.191 3.940 4.120 -0.618 0.000 0.279 28 V C -0.378 175.573 176.094 -0.239 0.000 1.045 28 V CA -0.419 61.675 62.300 -0.343 0.000 0.938 28 V CB 1.144 32.417 31.823 -0.917 0.000 0.986 28 V HN 0.659 nan 8.190 nan 0.000 0.467 29 E N 4.698 124.781 120.200 -0.195 0.000 2.133 29 E HA 0.418 4.398 4.350 -0.618 0.000 0.274 29 E C -0.746 175.714 176.600 -0.233 0.000 0.930 29 E CA -0.679 55.619 56.400 -0.170 0.000 0.770 29 E CB 2.114 31.731 29.700 -0.139 0.000 1.104 29 E HN 0.352 nan 8.360 nan 0.000 0.403 30 I N 4.129 124.595 120.570 -0.173 0.000 2.352 30 I HA 0.232 4.031 4.170 -0.618 0.000 0.290 30 I C 0.660 176.633 176.117 -0.240 0.000 1.036 30 I CA -0.505 60.699 61.300 -0.160 0.000 1.336 30 I CB 0.186 38.154 38.000 -0.054 0.000 1.407 30 I HN 0.386 nan 8.210 nan 0.000 0.497 31 I N 5.756 126.147 120.570 -0.300 0.000 2.352 31 I HA 0.268 4.067 4.170 -0.618 0.000 0.290 31 I C 0.849 176.843 176.117 -0.205 0.000 1.036 31 I CA -0.279 60.774 61.300 -0.412 0.000 1.336 31 I CB 1.160 38.865 38.000 -0.492 0.000 1.407 31 I HN 0.629 nan 8.210 nan 0.000 0.497 32 A N 5.911 128.640 122.820 -0.152 0.000 2.407 32 A HA 0.316 4.265 4.320 -0.618 0.000 0.248 32 A C 0.180 177.739 177.584 -0.041 0.000 1.082 32 A CA -0.555 51.444 52.037 -0.064 0.000 0.785 32 A CB 0.169 19.153 19.000 -0.027 0.000 1.020 32 A HN 0.841 nan 8.150 nan 0.000 0.489 33 N N 0.644 119.331 118.700 -0.023 0.000 2.366 33 N HA 0.112 4.481 4.740 -0.618 0.000 0.277 33 N C -0.116 175.392 175.510 -0.003 0.000 1.275 33 N CA -0.155 52.886 53.050 -0.014 0.000 0.964 33 N CB 0.078 38.558 38.487 -0.013 0.000 1.167 33 N HN 0.455 nan 8.380 nan 0.000 0.568 34 D N -1.454 118.943 120.400 -0.004 0.000 2.310 34 D HA -0.070 4.199 4.640 -0.618 0.000 0.212 34 D C 0.762 177.061 176.300 -0.001 0.000 0.965 34 D CA 1.061 55.061 54.000 0.000 0.000 0.879 34 D CB -0.067 40.730 40.800 -0.003 0.000 0.921 34 D HN 0.506 nan 8.370 nan 0.000 0.510 35 Q N -1.039 118.759 119.800 -0.004 0.000 2.360 35 Q HA 0.341 4.311 4.340 -0.618 0.000 0.202 35 Q C 1.367 177.367 176.000 -0.000 0.000 0.915 35 Q CA 0.520 56.321 55.803 -0.004 0.000 0.943 35 Q CB 0.596 29.330 28.738 -0.008 0.000 1.064 35 Q HN 0.185 nan 8.270 nan 0.000 0.511 36 G N 0.188 108.989 108.800 0.002 0.000 2.157 36 G HA2 -0.233 3.356 3.960 -0.618 0.000 0.248 36 G HA3 -0.233 3.356 3.960 -0.618 0.000 0.248 36 G C -0.227 174.673 174.900 0.000 0.000 0.979 36 G CA -0.209 44.893 45.100 0.003 0.000 0.650 36 G HN 0.269 nan 8.290 nan 0.000 0.529 37 N N 0.220 118.921 118.700 0.002 0.000 2.499 37 N HA 0.367 4.737 4.740 -0.618 0.000 0.281 37 N C 1.281 176.792 175.510 0.002 0.000 1.098 37 N CA -0.518 52.535 53.050 0.006 0.000 0.979 37 N CB 0.885 39.387 38.487 0.024 0.000 1.121 37 N HN 0.161 nan 8.380 nan 0.000 0.466 38 R N -0.176 120.322 120.500 -0.003 0.000 2.276 38 R HA 0.012 3.981 4.340 -0.618 0.000 0.203 38 R C 0.528 176.833 176.300 0.008 0.000 1.017 38 R CA 0.596 56.689 56.100 -0.011 0.000 1.010 38 R CB -0.111 30.181 30.300 -0.013 0.000 0.900 38 R HN 0.671 nan 8.270 nan 0.000 0.469 39 T N -2.234 112.343 114.554 0.039 0.000 2.916 39 T HA 0.483 4.462 4.350 -0.618 0.000 0.292 39 T C -0.316 174.491 174.700 0.179 0.000 1.055 39 T CA -0.619 61.545 62.100 0.107 0.000 1.009 39 T CB 2.939 71.877 68.868 0.118 0.000 1.118 39 T HN -0.218 nan 8.240 nan 0.000 0.497 40 T N 3.591 118.257 114.554 0.187 0.000 2.841 40 T HA 0.579 4.559 4.350 -0.618 0.000 0.285 40 T C -2.852 171.824 174.700 -0.040 0.000 0.991 40 T CA -1.191 60.960 62.100 0.084 0.000 0.966 40 T CB 1.630 70.506 68.868 0.014 0.000 0.962 40 T HN 0.484 nan 8.240 nan 0.000 0.438 41 P HA 0.153 nan 4.420 nan 0.000 0.266 41 P C -0.233 176.984 177.300 -0.139 0.000 1.195 41 P CA -0.216 62.530 63.100 -0.590 0.000 0.768 41 P CB 0.334 31.626 31.700 -0.680 0.000 0.838 42 S N 2.136 117.823 115.700 -0.022 0.000 4.069 42 S HA 0.185 4.284 4.470 -0.618 0.000 0.192 42 S C -0.456 174.176 174.600 0.052 0.000 1.441 42 S CA 0.133 58.347 58.200 0.023 0.000 0.994 42 S CB -1.295 61.906 63.200 0.002 0.000 1.456 42 S HN 0.305 nan 8.310 nan 0.000 0.458 43 Y N 0.080 120.287 120.300 -0.155 0.000 2.446 43 Y HA 0.593 4.771 4.550 -0.620 0.000 0.345 43 Y C -0.075 175.709 175.900 -0.194 0.000 0.984 43 Y CA -1.173 56.849 58.100 -0.131 0.000 1.058 43 Y CB 1.565 39.943 38.460 -0.137 0.000 1.220 43 Y HN -0.001 nan 8.280 nan 0.000 0.455 44 V N 2.605 122.436 119.914 -0.139 0.000 2.623 44 V HA 0.877 4.626 4.120 -0.618 0.000 0.304 44 V C -0.677 175.169 176.094 -0.414 0.000 1.054 44 V CA -0.940 61.154 62.300 -0.343 0.000 0.882 44 V CB 1.547 33.097 31.823 -0.456 0.000 1.002 44 V HN 0.859 nan 8.190 nan 0.000 0.424 45 A N 4.229 126.731 122.820 -0.530 0.000 2.401 45 A HA 0.988 4.937 4.320 -0.618 0.000 0.310 45 A C -1.426 175.750 177.584 -0.679 0.000 1.075 45 A CA -0.419 51.387 52.037 -0.386 0.000 0.746 45 A CB 1.297 20.228 19.000 -0.115 0.000 1.277 45 A HN 0.622 nan 8.150 nan 0.000 0.425 46 F N 0.810 120.692 119.950 -0.113 0.000 2.507 46 F HA 0.643 4.800 4.527 -0.617 0.000 0.325 46 F C 0.902 176.741 175.800 0.065 0.000 1.116 46 F CA -0.129 57.800 58.000 -0.119 0.000 0.930 46 F CB 2.680 41.569 39.000 -0.186 0.000 1.146 46 F HN 0.740 nan 8.300 nan 0.000 0.447 47 T N -2.621 112.116 114.554 0.304 0.000 2.773 47 T HA 0.333 4.312 4.350 -0.618 0.000 0.278 47 T C 0.338 175.196 174.700 0.263 0.000 1.011 47 T CA -0.677 61.561 62.100 0.229 0.000 1.014 47 T CB 1.419 70.367 68.868 0.133 0.000 1.293 47 T HN 0.328 nan 8.240 nan 0.000 0.554 48 D N 0.539 121.032 120.400 0.155 0.000 2.310 48 D HA 0.055 4.324 4.640 -0.618 0.000 0.212 48 D C 1.881 178.228 176.300 0.078 0.000 0.965 48 D CA 1.847 55.910 54.000 0.104 0.000 0.879 48 D CB -0.075 40.763 40.800 0.065 0.000 0.921 48 D HN 0.814 nan 8.370 nan 0.000 0.510 49 T N -3.599 111.019 114.554 0.107 0.000 2.969 49 T HA 0.151 4.131 4.350 -0.618 0.000 0.258 49 T C 0.478 175.255 174.700 0.129 0.000 0.962 49 T CA -0.412 61.735 62.100 0.079 0.000 0.903 49 T CB 0.766 69.667 68.868 0.055 0.000 1.177 49 T HN 0.273 nan 8.240 nan 0.000 0.511 50 E N 0.163 120.492 120.200 0.215 0.000 2.423 50 E HA 0.515 4.494 4.350 -0.618 0.000 0.280 50 E C -1.499 175.232 176.600 0.219 0.000 1.030 50 E CA -1.291 55.240 56.400 0.220 0.000 0.812 50 E CB 1.663 31.416 29.700 0.089 0.000 1.313 50 E HN 0.131 nan 8.360 nan 0.000 0.456 51 R N 1.724 122.260 120.500 0.059 0.000 2.338 51 R HA 0.493 4.462 4.340 -0.618 0.000 0.317 51 R C -1.090 175.057 176.300 -0.256 0.000 0.968 51 R CA -0.535 55.388 56.100 -0.295 0.000 0.849 51 R CB 0.852 30.919 30.300 -0.388 0.000 1.128 51 R HN 0.539 nan 8.270 nan 0.000 0.448 52 L N 6.002 127.024 121.223 -0.336 0.000 2.329 52 L HA 0.578 4.547 4.340 -0.618 0.000 0.279 52 L C -0.410 176.299 176.870 -0.269 0.000 1.014 52 L CA -0.885 53.819 54.840 -0.225 0.000 0.814 52 L CB 1.923 43.887 42.059 -0.159 0.000 1.257 52 L HN 0.568 nan 8.230 nan 0.000 0.424 53 I N 1.661 122.119 120.570 -0.186 0.000 2.533 53 I HA 0.655 4.454 4.170 -0.618 0.000 0.290 53 I C 0.622 176.673 176.117 -0.109 0.000 1.056 53 I CA -0.278 60.922 61.300 -0.165 0.000 1.057 53 I CB 1.873 39.776 38.000 -0.162 0.000 1.240 53 I HN 0.840 nan 8.210 nan 0.000 0.423 54 G N 4.939 113.687 108.800 -0.086 0.000 2.520 54 G HA2 -0.253 3.336 3.960 -0.618 0.000 0.248 54 G HA3 -0.253 3.336 3.960 -0.618 0.000 0.248 54 G C 0.428 175.253 174.900 -0.126 0.000 1.161 54 G CA 0.305 45.351 45.100 -0.090 0.000 0.946 54 G HN 0.544 nan 8.290 nan 0.000 0.565 55 D N 0.808 121.145 120.400 -0.106 0.000 2.123 55 D HA -0.007 4.263 4.640 -0.618 0.000 0.196 55 D C 2.818 179.052 176.300 -0.111 0.000 0.992 55 D CA 2.425 56.359 54.000 -0.110 0.000 0.833 55 D CB -0.714 40.051 40.800 -0.058 0.000 0.954 55 D HN 0.840 nan 8.370 nan 0.000 0.455 56 A N 0.903 123.671 122.820 -0.087 0.000 1.969 56 A HA -0.011 3.938 4.320 -0.618 0.000 0.218 56 A C 2.298 179.833 177.584 -0.082 0.000 1.169 56 A CA 2.044 54.037 52.037 -0.074 0.000 0.635 56 A CB -0.500 18.463 19.000 -0.062 0.000 0.810 56 A HN 0.245 nan 8.150 nan 0.000 0.445 57 A N -0.151 122.612 122.820 -0.094 0.000 1.873 57 A HA -0.124 3.825 4.320 -0.618 0.000 0.215 57 A C 2.127 179.671 177.584 -0.068 0.000 1.186 57 A CA 1.881 53.881 52.037 -0.062 0.000 0.616 57 A CB -0.449 18.527 19.000 -0.041 0.000 0.823 57 A HN 0.510 nan 8.150 nan 0.000 0.442 58 K N -0.395 119.862 120.400 -0.239 0.000 2.097 58 K HA -0.166 3.784 4.320 -0.618 0.000 0.206 58 K C 1.560 178.017 176.600 -0.239 0.000 1.049 58 K CA 1.444 57.441 56.287 -0.483 0.000 0.933 58 K CB -0.169 31.822 32.500 -0.848 0.000 0.717 58 K HN 0.386 nan 8.250 nan 0.000 0.442 59 N N 1.238 119.844 118.700 -0.157 0.000 2.223 59 N HA -0.171 4.199 4.740 -0.618 0.000 0.185 59 N C 1.119 176.598 175.510 -0.052 0.000 1.016 59 N CA 1.294 54.289 53.050 -0.092 0.000 0.863 59 N CB -0.021 38.425 38.487 -0.068 0.000 0.983 59 N HN 0.458 nan 8.380 nan 0.000 0.429 60 Q N -0.550 119.230 119.800 -0.034 0.000 2.198 60 Q HA 0.259 4.228 4.340 -0.618 0.000 0.209 60 Q C 1.298 177.317 176.000 0.031 0.000 0.848 60 Q CA -0.038 55.765 55.803 0.001 0.000 0.974 60 Q CB -0.153 28.588 28.738 0.006 0.000 1.115 60 Q HN -0.021 nan 8.270 nan 0.000 0.494 61 V N 0.595 120.529 119.914 0.033 0.000 2.392 61 V HA -0.261 3.488 4.120 -0.618 0.000 0.249 61 V C 2.037 178.186 176.094 0.091 0.000 1.059 61 V CA 2.274 64.629 62.300 0.092 0.000 1.051 61 V CB -0.602 31.279 31.823 0.097 0.000 0.658 61 V HN 0.588 nan 8.190 nan 0.000 0.455 62 A N -1.150 121.703 122.820 0.055 0.000 2.067 62 A HA -0.105 3.845 4.320 -0.618 0.000 0.219 62 A C 1.987 179.605 177.584 0.055 0.000 1.158 62 A CA 1.941 54.010 52.037 0.054 0.000 0.661 62 A CB -0.446 18.574 19.000 0.033 0.000 0.801 62 A HN 0.568 nan 8.150 nan 0.000 0.452 63 M N -1.071 118.561 119.600 0.053 0.000 2.428 63 M HA 0.264 4.373 4.480 -0.618 0.000 0.239 63 M C 0.142 176.482 176.300 0.067 0.000 1.121 63 M CA 0.389 55.720 55.300 0.051 0.000 1.019 63 M CB 0.013 32.636 32.600 0.038 0.000 1.485 63 M HN 0.315 nan 8.290 nan 0.000 0.484 64 N N -0.664 118.089 118.700 0.087 0.000 2.639 64 N HA 0.246 4.615 4.740 -0.618 0.000 0.265 64 N C -2.433 173.164 175.510 0.144 0.000 1.689 64 N CA -1.046 52.068 53.050 0.107 0.000 0.813 64 N CB 0.652 39.199 38.487 0.100 0.000 1.353 64 N HN -0.025 nan 8.380 nan 0.000 0.510 65 P HA -0.162 nan 4.420 nan 0.000 0.217 65 P C 0.961 178.399 177.300 0.231 0.000 1.150 65 P CA 1.198 64.416 63.100 0.197 0.000 0.832 65 P CB 0.521 32.318 31.700 0.162 0.000 0.787 66 Q N -0.837 119.074 119.800 0.185 0.000 2.297 66 Q HA -0.016 3.953 4.340 -0.618 0.000 0.204 66 Q C 0.849 176.978 176.000 0.214 0.000 0.962 66 Q CA 0.773 56.693 55.803 0.194 0.000 0.879 66 Q CB -0.160 28.662 28.738 0.140 0.000 0.947 66 Q HN 0.379 nan 8.270 nan 0.000 0.462 67 N N 0.012 118.832 118.700 0.200 0.000 2.235 67 N HA 0.071 4.440 4.740 -0.618 0.000 0.231 67 N C -0.781 174.866 175.510 0.228 0.000 1.177 67 N CA 0.199 53.377 53.050 0.213 0.000 0.874 67 N CB 1.448 40.066 38.487 0.219 0.000 1.097 67 N HN -0.088 nan 8.380 nan 0.000 0.518 68 T N 1.120 115.794 114.554 0.200 0.000 2.788 68 T HA 0.374 4.353 4.350 -0.618 0.000 0.296 68 T C 0.131 174.884 174.700 0.088 0.000 1.009 68 T CA -0.337 61.865 62.100 0.170 0.000 0.949 68 T CB 2.071 71.089 68.868 0.251 0.000 0.946 68 T HN -0.261 nan 8.240 nan 0.000 0.453 69 V N 5.782 125.580 119.914 -0.192 0.000 2.472 69 V HA 0.806 4.555 4.120 -0.618 0.000 0.290 69 V C -0.363 175.377 176.094 -0.589 0.000 1.037 69 V CA -0.635 61.217 62.300 -0.746 0.000 0.908 69 V CB 0.643 32.062 31.823 -0.672 0.000 0.985 69 V HN 0.877 nan 8.190 nan 0.000 0.454 70 F N 0.263 119.701 119.950 -0.853 0.000 2.789 70 F HA 0.682 4.838 4.527 -0.619 0.000 0.319 70 F C 0.070 175.553 175.800 -0.530 0.000 1.168 70 F CA -1.224 56.299 58.000 -0.795 0.000 0.934 70 F CB 0.910 39.144 39.000 -1.278 0.000 1.375 70 F HN 0.391 nan 8.300 nan 0.000 0.480 71 D N -0.278 120.056 120.400 -0.111 0.000 2.983 71 D HA -0.208 4.061 4.640 -0.618 0.000 0.225 71 D C 1.346 177.546 176.300 -0.166 0.000 1.174 71 D CA 1.065 55.041 54.000 -0.041 0.000 0.831 71 D CB -1.156 39.704 40.800 0.101 0.000 1.104 71 D HN 0.931 nan 8.370 nan 0.000 0.421 72 A N 0.131 122.817 122.820 -0.223 0.000 1.978 72 A HA -0.229 3.721 4.320 -0.618 0.000 0.220 72 A C 2.060 179.643 177.584 -0.001 0.000 1.170 72 A CA 2.088 54.029 52.037 -0.159 0.000 0.636 72 A CB -0.289 18.618 19.000 -0.154 0.000 0.810 72 A HN 0.343 nan 8.150 nan 0.000 0.448 73 K N -0.257 120.178 120.400 0.057 0.000 2.209 73 K HA -0.125 3.825 4.320 -0.618 0.000 0.204 73 K C 2.050 178.782 176.600 0.220 0.000 1.048 73 K CA 1.179 57.563 56.287 0.161 0.000 0.940 73 K CB -0.132 32.467 32.500 0.165 0.000 0.729 73 K HN 0.489 nan 8.250 nan 0.000 0.451 74 R N -0.048 120.582 120.500 0.216 0.000 2.189 74 R HA -0.036 3.933 4.340 -0.618 0.000 0.223 74 R C 1.935 178.384 176.300 0.248 0.000 1.092 74 R CA 0.842 57.109 56.100 0.278 0.000 0.989 74 R CB -0.011 30.541 30.300 0.420 0.000 0.876 74 R HN 0.245 nan 8.270 nan 0.000 0.457 75 L N 0.140 121.481 121.223 0.197 0.000 2.408 75 L HA 0.182 4.152 4.340 -0.618 0.000 0.215 75 L C 1.196 178.115 176.870 0.082 0.000 1.081 75 L CA -0.224 54.712 54.840 0.161 0.000 0.840 75 L CB 0.167 42.317 42.059 0.151 0.000 1.002 75 L HN 0.106 nan 8.230 nan 0.000 0.468 76 I N 1.094 121.697 120.570 0.055 0.000 2.683 76 I HA 0.040 3.840 4.170 -0.618 0.000 0.286 76 I C 1.320 177.383 176.117 -0.090 0.000 1.175 76 I CA 1.019 62.323 61.300 0.007 0.000 1.429 76 I CB 0.573 38.598 38.000 0.042 0.000 1.371 76 I HN 0.394 nan 8.210 nan 0.000 0.569 77 G N 5.869 114.623 108.800 -0.076 0.000 2.162 77 G HA2 -0.284 3.305 3.960 -0.618 0.000 0.260 77 G HA3 -0.284 3.305 3.960 -0.618 0.000 0.260 77 G C 0.338 175.188 174.900 -0.083 0.000 0.976 77 G CA 0.049 45.080 45.100 -0.116 0.000 0.655 77 G HN 0.642 nan 8.290 nan 0.000 0.533 78 R N -0.322 120.160 120.500 -0.029 0.000 2.787 78 R HA 0.597 4.566 4.340 -0.618 0.000 0.271 78 R C -0.046 176.282 176.300 0.047 0.000 0.993 78 R CA -1.005 55.097 56.100 0.003 0.000 0.993 78 R CB 1.002 31.314 30.300 0.020 0.000 1.155 78 R HN -0.036 nan 8.270 nan 0.000 0.486 79 K N 1.336 121.768 120.400 0.053 0.000 2.098 79 K HA 0.097 4.046 4.320 -0.618 0.000 0.257 79 K C 0.806 177.491 176.600 0.142 0.000 0.999 79 K CA -0.236 56.111 56.287 0.100 0.000 0.924 79 K CB 0.524 33.070 32.500 0.077 0.000 1.028 79 K HN 0.481 nan 8.250 nan 0.000 0.466 80 F N 2.107 122.086 119.950 0.049 0.000 2.161 80 F HA -0.211 3.945 4.527 -0.618 0.000 0.300 80 F C 1.263 177.087 175.800 0.039 0.000 1.089 80 F CA 1.727 59.761 58.000 0.056 0.000 1.282 80 F CB 0.168 39.200 39.000 0.053 0.000 1.010 80 F HN 0.490 nan 8.300 nan 0.000 0.485 81 N N 0.581 119.363 118.700 0.137 0.000 2.521 81 N HA -0.094 4.275 4.740 -0.618 0.000 0.188 81 N C -0.176 175.314 175.510 -0.034 0.000 1.146 81 N CA 0.417 53.487 53.050 0.034 0.000 0.893 81 N CB -0.776 37.775 38.487 0.107 0.000 0.975 81 N HN 0.323 nan 8.380 nan 0.000 0.451 82 D N 1.777 122.156 120.400 -0.034 0.000 2.487 82 D HA -0.017 4.252 4.640 -0.618 0.000 0.243 82 D C -1.343 174.915 176.300 -0.070 0.000 1.154 82 D CA -1.418 52.562 54.000 -0.034 0.000 0.876 82 D CB 1.464 42.257 40.800 -0.012 0.000 1.161 82 D HN 0.087 nan 8.370 nan 0.000 0.478 83 P HA -0.131 nan 4.420 nan 0.000 0.220 83 P C 1.631 178.884 177.300 -0.079 0.000 1.148 83 P CA 0.390 63.446 63.100 -0.073 0.000 0.803 83 P CB 0.333 32.001 31.700 -0.053 0.000 0.782 84 V N 0.039 119.925 119.914 -0.047 0.000 2.343 84 V HA -0.192 3.557 4.120 -0.618 0.000 0.247 84 V C 2.737 178.800 176.094 -0.052 0.000 1.051 84 V CA 1.672 63.958 62.300 -0.023 0.000 1.036 84 V CB -1.120 30.721 31.823 0.029 0.000 0.654 84 V HN -0.033 nan 8.190 nan 0.000 0.451 85 V N -0.562 119.317 119.914 -0.060 0.000 2.307 85 V HA -0.243 3.507 4.120 -0.618 0.000 0.245 85 V C 2.603 178.575 176.094 -0.204 0.000 1.045 85 V CA 1.718 63.971 62.300 -0.079 0.000 1.024 85 V CB -0.685 31.093 31.823 -0.076 0.000 0.651 85 V HN 0.499 nan 8.190 nan 0.000 0.449 86 Q N -0.068 119.587 119.800 -0.242 0.000 2.135 86 Q HA -0.164 3.805 4.340 -0.618 0.000 0.204 86 Q C 2.414 178.269 176.000 -0.240 0.000 0.981 86 Q CA 2.003 57.644 55.803 -0.270 0.000 0.856 86 Q CB -0.743 27.857 28.738 -0.230 0.000 0.902 86 Q HN 0.661 nan 8.270 nan 0.000 0.425 87 A N 1.416 124.107 122.820 -0.215 0.000 1.873 87 A HA -0.182 3.768 4.320 -0.618 0.000 0.215 87 A C 1.813 179.190 177.584 -0.345 0.000 1.186 87 A CA 1.697 53.594 52.037 -0.233 0.000 0.616 87 A CB -0.427 18.457 19.000 -0.193 0.000 0.823 87 A HN 0.219 nan 8.150 nan 0.000 0.442 88 D N -0.470 119.683 120.400 -0.411 0.000 2.178 88 D HA -0.121 4.148 4.640 -0.618 0.000 0.201 88 D C 1.950 177.481 176.300 -1.281 0.000 0.980 88 D CA 1.191 54.723 54.000 -0.780 0.000 0.842 88 D CB -0.335 40.037 40.800 -0.713 0.000 0.948 88 D HN 0.474 nan 8.370 nan 0.000 0.472 89 M N 0.314 119.430 119.600 -0.806 0.000 2.202 89 M HA -0.165 3.944 4.480 -0.618 0.000 0.262 89 M C 1.888 177.941 176.300 -0.412 0.000 1.063 89 M CA 1.341 56.340 55.300 -0.501 0.000 1.097 89 M CB -0.062 32.430 32.600 -0.180 0.000 1.382 89 M HN -0.103 nan 8.290 nan 0.000 0.413 90 K N 0.135 120.309 120.400 -0.377 0.000 2.362 90 K HA -0.041 3.908 4.320 -0.618 0.000 0.200 90 K C 1.496 177.940 176.600 -0.259 0.000 1.046 90 K CA 0.794 56.930 56.287 -0.252 0.000 0.952 90 K CB -0.063 32.316 32.500 -0.201 0.000 0.753 90 K HN 0.406 nan 8.250 nan 0.000 0.466 91 L N -0.466 120.507 121.223 -0.416 0.000 2.567 91 L HA 0.098 4.067 4.340 -0.618 0.000 0.225 91 L C 0.305 177.061 176.870 -0.191 0.000 1.119 91 L CA -0.267 54.387 54.840 -0.310 0.000 0.871 91 L CB 0.028 41.878 42.059 -0.347 0.000 1.036 91 L HN 0.136 nan 8.230 nan 0.000 0.459 92 W N 1.125 122.269 121.300 -0.261 0.000 2.512 92 W HA 0.342 4.632 4.660 -0.618 0.000 0.335 92 W C -1.462 174.801 176.519 -0.427 0.000 1.088 92 W CA -2.229 54.811 57.345 -0.508 0.000 1.236 92 W CB 0.243 28.933 29.460 -1.283 0.000 1.307 92 W HN -0.192 nan 8.180 nan 0.000 0.567 93 P HA -0.026 nan 4.420 nan 0.000 0.235 93 P C 0.114 177.450 177.300 0.059 0.000 1.177 93 P CA 0.573 63.707 63.100 0.057 0.000 0.785 93 P CB 0.124 31.944 31.700 0.200 0.000 0.885 94 F N -0.362 119.645 119.950 0.095 0.000 2.370 94 F HA 0.533 4.689 4.527 -0.617 0.000 0.324 94 F C 0.410 176.251 175.800 0.069 0.000 1.116 94 F CA -1.538 56.484 58.000 0.037 0.000 1.123 94 F CB -0.024 38.936 39.000 -0.067 0.000 1.238 94 F HN -0.310 nan 8.300 nan 0.000 0.536 95 Q N 1.296 121.264 119.800 0.279 0.000 2.261 95 Q HA 0.541 4.511 4.340 -0.618 0.000 0.252 95 Q C -1.122 175.041 176.000 0.271 0.000 0.915 95 Q CA -0.803 55.118 55.803 0.197 0.000 0.915 95 Q CB 2.117 30.933 28.738 0.130 0.000 1.204 95 Q HN 0.616 nan 8.270 nan 0.000 0.421 96 V N 4.703 124.772 119.914 0.259 0.000 2.448 96 V HA 0.500 4.250 4.120 -0.618 0.000 0.295 96 V C -0.068 176.215 176.094 0.316 0.000 1.025 96 V CA -0.687 61.799 62.300 0.309 0.000 0.859 96 V CB 1.255 33.313 31.823 0.392 0.000 0.988 96 V HN 0.647 nan 8.190 nan 0.000 0.431 97 I N 1.047 121.738 120.570 0.202 0.000 2.797 97 I HA 0.688 4.487 4.170 -0.618 0.000 0.307 97 I C -0.324 175.665 176.117 -0.213 0.000 1.033 97 I CA -0.765 60.545 61.300 0.016 0.000 1.071 97 I CB 2.068 40.029 38.000 -0.064 0.000 1.255 97 I HN 0.478 nan 8.210 nan 0.000 0.445 98 N N 3.141 121.377 118.700 -0.774 0.000 2.420 98 N HA 0.200 4.569 4.740 -0.618 0.000 0.249 98 N C -1.229 174.056 175.510 -0.375 0.000 1.033 98 N CA 0.010 52.494 53.050 -0.943 0.000 0.944 98 N CB 0.801 38.379 38.487 -1.515 0.000 1.113 98 N HN 0.736 nan 8.380 nan 0.000 0.502 99 E N 2.053 122.148 120.200 -0.176 0.000 2.141 99 E HA 0.481 4.461 4.350 -0.618 0.000 0.259 99 E C 0.448 177.049 176.600 0.002 0.000 0.883 99 E CA -0.430 55.917 56.400 -0.089 0.000 0.744 99 E CB 0.276 29.921 29.700 -0.092 0.000 1.150 99 E HN 0.671 nan 8.360 nan 0.000 0.420 100 G N 3.360 112.148 108.800 -0.020 0.000 2.283 100 G HA2 -0.213 3.376 3.960 -0.618 0.000 0.280 100 G HA3 -0.213 3.376 3.960 -0.618 0.000 0.280 100 G C 0.964 175.881 174.900 0.027 0.000 1.029 100 G CA 0.622 45.729 45.100 0.012 0.000 0.840 100 G HN 1.581 nan 8.290 nan 0.000 0.505 101 G N -1.823 106.984 108.800 0.011 0.000 2.217 101 G HA2 -0.244 3.345 3.960 -0.618 0.000 0.246 101 G HA3 -0.244 3.345 3.960 -0.618 0.000 0.246 101 G C 0.337 175.313 174.900 0.126 0.000 0.990 101 G CA 1.081 46.216 45.100 0.057 0.000 0.627 101 G HN 1.031 nan 8.290 nan 0.000 0.522 102 K N 1.578 122.058 120.400 0.133 0.000 2.156 102 K HA 0.556 4.506 4.320 -0.618 0.000 0.254 102 K C -2.559 174.197 176.600 0.261 0.000 0.950 102 K CA -2.077 54.334 56.287 0.206 0.000 0.849 102 K CB 2.462 35.092 32.500 0.217 0.000 1.100 102 K HN 0.035 nan 8.250 nan 0.000 0.434 103 P HA 0.145 nan 4.420 nan 0.000 0.280 103 P C -1.309 176.138 177.300 0.245 0.000 1.244 103 P CA -0.245 63.074 63.100 0.366 0.000 0.784 103 P CB 0.858 32.769 31.700 0.352 0.000 0.913 104 K N 1.470 121.955 120.400 0.142 0.000 2.422 104 K HA 0.446 4.395 4.320 -0.618 0.000 0.251 104 K C -0.875 175.751 176.600 0.043 0.000 0.933 104 K CA -1.131 55.162 56.287 0.010 0.000 0.798 104 K CB 2.428 34.809 32.500 -0.199 0.000 1.238 104 K HN 0.148 nan 8.250 nan 0.000 0.428 105 V N 3.360 123.285 119.914 0.018 0.000 2.461 105 V HA 0.197 3.946 4.120 -0.618 0.000 0.275 105 V C -0.396 175.683 176.094 -0.025 0.000 1.047 105 V CA -0.686 61.628 62.300 0.023 0.000 0.955 105 V CB 0.852 32.607 31.823 -0.114 0.000 0.988 105 V HN 0.495 nan 8.190 nan 0.000 0.471 106 L N 7.975 129.202 121.223 0.006 0.000 2.287 106 L HA 0.775 4.744 4.340 -0.618 0.000 0.287 106 L C -0.225 176.626 176.870 -0.032 0.000 1.022 106 L CA 0.081 54.887 54.840 -0.056 0.000 0.814 106 L CB 1.476 43.514 42.059 -0.034 0.000 1.217 106 L HN 0.594 nan 8.230 nan 0.000 0.420 107 V N 1.371 121.222 119.914 -0.104 0.000 3.141 107 V HA 0.756 4.505 4.120 -0.618 0.000 0.312 107 V C -0.373 175.688 176.094 -0.055 0.000 1.157 107 V CA -0.709 61.544 62.300 -0.078 0.000 1.041 107 V CB 1.682 33.382 31.823 -0.205 0.000 1.071 107 V HN 0.768 nan 8.190 nan 0.000 0.441 108 S N 1.226 116.944 115.700 0.030 0.000 2.442 108 S HA 0.696 4.796 4.470 -0.618 0.000 0.297 108 S C -1.360 173.357 174.600 0.194 0.000 1.131 108 S CA -0.345 57.902 58.200 0.078 0.000 1.092 108 S CB 0.415 63.663 63.200 0.081 0.000 0.998 108 S HN 1.144 nan 8.310 nan 0.000 0.478 109 Y N 3.980 124.295 120.300 0.024 0.000 2.361 109 Y HA 0.362 4.542 4.550 -0.617 0.000 0.328 109 Y C 0.021 175.969 175.900 0.080 0.000 1.044 109 Y CA -1.452 56.712 58.100 0.106 0.000 1.085 109 Y CB 0.785 39.312 38.460 0.110 0.000 1.194 109 Y HN 0.907 nan 8.280 nan 0.000 0.438 110 K N 4.458 124.865 120.400 0.012 0.000 3.012 110 K HA -0.217 3.733 4.320 -0.618 0.000 0.259 110 K C 0.843 177.396 176.600 -0.078 0.000 0.989 110 K CA 1.179 57.379 56.287 -0.145 0.000 0.728 110 K CB -1.521 30.728 32.500 -0.418 0.000 1.260 110 K HN 1.445 nan 8.250 nan 0.000 0.480 111 G N -0.401 108.396 108.800 -0.005 0.000 2.143 111 G HA2 -0.308 3.281 3.960 -0.618 0.000 0.249 111 G HA3 -0.308 3.281 3.960 -0.618 0.000 0.249 111 G C -0.294 174.598 174.900 -0.014 0.000 0.981 111 G CA 0.750 45.848 45.100 -0.003 0.000 0.665 111 G HN 0.507 nan 8.290 nan 0.000 0.528 112 E N -0.332 119.858 120.200 -0.016 0.000 2.367 112 E HA 0.451 4.430 4.350 -0.618 0.000 0.273 112 E C -0.889 175.700 176.600 -0.019 0.000 0.903 112 E CA -1.211 55.172 56.400 -0.028 0.000 0.764 112 E CB 0.991 30.658 29.700 -0.054 0.000 1.252 112 E HN 0.072 nan 8.360 nan 0.000 0.446 113 N N 2.205 120.879 118.700 -0.043 0.000 2.488 113 N HA 0.211 4.581 4.740 -0.618 0.000 0.274 113 N C -0.874 174.561 175.510 -0.125 0.000 1.111 113 N CA 0.020 53.029 53.050 -0.067 0.000 0.974 113 N CB 0.640 39.086 38.487 -0.068 0.000 1.089 113 N HN 0.231 nan 8.380 nan 0.000 0.465 114 K N 0.872 121.159 120.400 -0.189 0.000 2.468 114 K HA 0.657 4.606 4.320 -0.618 0.000 0.252 114 K C -1.066 175.197 176.600 -0.561 0.000 0.932 114 K CA -0.738 55.322 56.287 -0.379 0.000 0.794 114 K CB 2.552 34.851 32.500 -0.334 0.000 1.241 114 K HN 0.537 nan 8.250 nan 0.000 0.428 115 A N 2.955 125.337 122.820 -0.729 0.000 2.350 115 A HA 0.873 4.822 4.320 -0.618 0.000 0.324 115 A C -1.320 175.707 177.584 -0.928 0.000 1.118 115 A CA -0.591 51.070 52.037 -0.626 0.000 0.783 115 A CB 0.511 19.269 19.000 -0.403 0.000 1.236 115 A HN 0.525 nan 8.150 nan 0.000 0.457 116 F N 0.715 120.504 119.950 -0.268 0.000 2.556 116 F HA 0.501 4.658 4.527 -0.616 0.000 0.314 116 F C -0.468 175.212 175.800 -0.199 0.000 1.106 116 F CA -0.517 57.348 58.000 -0.226 0.000 0.911 116 F CB 1.429 40.342 39.000 -0.146 0.000 1.190 116 F HN 0.544 nan 8.300 nan 0.000 0.448 117 Y N 2.911 123.288 120.300 0.127 0.000 2.550 117 Y HA 0.106 4.285 4.550 -0.618 0.000 0.343 117 Y C -1.364 174.572 175.900 0.061 0.000 1.245 117 Y CA -1.400 56.744 58.100 0.074 0.000 1.462 117 Y CB -0.038 38.455 38.460 0.054 0.000 1.340 117 Y HN 0.394 nan 8.280 nan 0.000 0.604 118 P HA -0.229 nan 4.420 nan 0.000 0.216 118 P C 1.215 178.561 177.300 0.075 0.000 1.153 118 P CA 2.127 65.281 63.100 0.090 0.000 0.858 118 P CB 0.175 31.922 31.700 0.079 0.000 0.789 119 E N 0.524 120.784 120.200 0.100 0.000 2.204 119 E HA -0.198 3.782 4.350 -0.618 0.000 0.194 119 E C 1.560 178.205 176.600 0.076 0.000 0.989 119 E CA 1.210 57.649 56.400 0.064 0.000 0.824 119 E CB -0.849 28.870 29.700 0.032 0.000 0.756 119 E HN 0.373 nan 8.360 nan 0.000 0.477 120 E N 0.607 120.890 120.200 0.139 0.000 2.072 120 E HA -0.092 3.887 4.350 -0.618 0.000 0.190 120 E C 2.223 178.830 176.600 0.011 0.000 0.982 120 E CA 0.772 57.246 56.400 0.124 0.000 0.803 120 E CB -0.002 29.853 29.700 0.259 0.000 0.755 120 E HN 0.215 nan 8.360 nan 0.000 0.453 121 I N 1.245 121.805 120.570 -0.017 0.000 2.163 121 I HA -0.239 3.561 4.170 -0.618 0.000 0.243 121 I C 2.330 178.391 176.117 -0.094 0.000 1.085 121 I CA 1.304 62.535 61.300 -0.114 0.000 1.347 121 I CB -1.171 36.744 38.000 -0.142 0.000 1.044 121 I HN -0.004 nan 8.210 nan 0.000 0.408 122 S N 1.014 116.686 115.700 -0.046 0.000 2.382 122 S HA -0.151 3.948 4.470 -0.618 0.000 0.228 122 S C 2.154 176.737 174.600 -0.028 0.000 1.027 122 S CA 1.590 59.771 58.200 -0.032 0.000 0.991 122 S CB -0.338 62.863 63.200 0.002 0.000 0.823 122 S HN 0.665 nan 8.310 nan 0.000 0.469 123 S N 1.909 117.600 115.700 -0.015 0.000 2.400 123 S HA -0.116 3.983 4.470 -0.618 0.000 0.232 123 S C 1.839 176.418 174.600 -0.035 0.000 1.025 123 S CA 1.196 59.389 58.200 -0.012 0.000 0.993 123 S CB -0.570 62.637 63.200 0.011 0.000 0.808 123 S HN 0.447 nan 8.310 nan 0.000 0.478 124 M N 0.928 120.487 119.600 -0.069 0.000 2.117 124 M HA -0.035 4.074 4.480 -0.618 0.000 0.262 124 M C 2.292 178.536 176.300 -0.093 0.000 1.065 124 M CA 1.363 56.602 55.300 -0.101 0.000 1.114 124 M CB -0.662 31.832 32.600 -0.177 0.000 1.361 124 M HN 0.237 nan 8.290 nan 0.000 0.408 125 V N 0.851 120.713 119.914 -0.086 0.000 2.295 125 V HA -0.250 3.499 4.120 -0.618 0.000 0.246 125 V C 2.319 178.386 176.094 -0.046 0.000 1.049 125 V CA 1.665 63.925 62.300 -0.067 0.000 1.024 125 V CB -0.753 31.035 31.823 -0.058 0.000 0.648 125 V HN 0.460 nan 8.190 nan 0.000 0.447 126 L N -0.267 120.936 121.223 -0.034 0.000 2.042 126 L HA -0.205 3.764 4.340 -0.618 0.000 0.210 126 L C 2.644 179.500 176.870 -0.023 0.000 1.076 126 L CA 2.030 56.856 54.840 -0.023 0.000 0.749 126 L CB -1.092 40.959 42.059 -0.013 0.000 0.893 126 L HN 0.350 nan 8.230 nan 0.000 0.432 127 T N -0.667 113.870 114.554 -0.027 0.000 2.746 127 T HA -0.229 3.750 4.350 -0.618 0.000 0.267 127 T C 1.918 176.602 174.700 -0.027 0.000 1.039 127 T CA 1.652 63.738 62.100 -0.022 0.000 1.142 127 T CB -0.076 68.778 68.868 -0.023 0.000 0.866 127 T HN 0.173 nan 8.240 nan 0.000 0.444 128 K N 0.965 121.342 120.400 -0.039 0.000 2.026 128 K HA 0.043 3.992 4.320 -0.618 0.000 0.208 128 K C 2.101 178.682 176.600 -0.032 0.000 1.048 128 K CA 1.152 57.415 56.287 -0.040 0.000 0.929 128 K CB -0.486 31.981 32.500 -0.054 0.000 0.713 128 K HN 0.268 nan 8.250 nan 0.000 0.439 129 L N 0.805 122.009 121.223 -0.032 0.000 2.046 129 L HA -0.188 3.781 4.340 -0.618 0.000 0.208 129 L C 2.684 179.536 176.870 -0.030 0.000 1.077 129 L CA 1.678 56.499 54.840 -0.032 0.000 0.747 129 L CB -0.546 41.496 42.059 -0.030 0.000 0.896 129 L HN 0.285 nan 8.230 nan 0.000 0.432 130 K N 0.633 121.020 120.400 -0.022 0.000 2.032 130 K HA -0.226 3.723 4.320 -0.618 0.000 0.209 130 K C 1.933 178.525 176.600 -0.013 0.000 1.048 130 K CA 1.761 58.039 56.287 -0.015 0.000 0.927 130 K CB -0.025 32.470 32.500 -0.007 0.000 0.712 130 K HN 0.324 nan 8.250 nan 0.000 0.441 131 E N -0.368 119.824 120.200 -0.012 0.000 2.110 131 E HA -0.140 3.840 4.350 -0.618 0.000 0.193 131 E C 1.922 178.519 176.600 -0.005 0.000 0.988 131 E CA 1.737 58.132 56.400 -0.008 0.000 0.804 131 E CB -0.026 29.669 29.700 -0.009 0.000 0.745 131 E HN 0.401 nan 8.360 nan 0.000 0.458 132 T N 0.899 115.447 114.554 -0.010 0.000 2.746 132 T HA -0.161 3.818 4.350 -0.618 0.000 0.267 132 T C 2.016 176.722 174.700 0.010 0.000 1.039 132 T CA 1.200 63.298 62.100 -0.004 0.000 1.142 132 T CB -0.217 68.637 68.868 -0.023 0.000 0.866 132 T HN 0.248 nan 8.240 nan 0.000 0.444 133 A N 1.606 124.416 122.820 -0.017 0.000 1.902 133 A HA -0.134 3.815 4.320 -0.618 0.000 0.217 133 A C 2.216 179.808 177.584 0.013 0.000 1.181 133 A CA 1.580 53.611 52.037 -0.010 0.000 0.623 133 A CB -0.534 18.444 19.000 -0.038 0.000 0.818 133 A HN 0.563 nan 8.150 nan 0.000 0.443 134 E N -0.286 119.904 120.200 -0.018 0.000 2.077 134 E HA -0.115 3.865 4.350 -0.618 0.000 0.193 134 E C 2.327 178.900 176.600 -0.046 0.000 0.989 134 E CA 0.936 57.303 56.400 -0.055 0.000 0.800 134 E CB -0.283 29.404 29.700 -0.023 0.000 0.746 134 E HN 0.626 nan 8.360 nan 0.000 0.452 135 A N 0.934 123.757 122.820 0.005 0.000 1.902 135 A HA -0.196 3.754 4.320 -0.618 0.000 0.217 135 A C 1.981 179.585 177.584 0.033 0.000 1.181 135 A CA 1.130 53.176 52.037 0.015 0.000 0.623 135 A CB -0.735 18.284 19.000 0.032 0.000 0.818 135 A HN 0.333 nan 8.150 nan 0.000 0.443 136 F N 0.392 120.290 119.950 -0.086 0.000 2.102 136 F HA -0.115 4.056 4.527 -0.594 0.000 0.298 136 F C 1.862 177.596 175.800 -0.110 0.000 1.105 136 F CA 1.890 59.841 58.000 -0.082 0.000 1.239 136 F CB -0.158 38.796 39.000 -0.076 0.000 0.991 136 F HN 0.126 nan 8.300 nan 0.000 0.474 137 L N -0.491 120.709 121.223 -0.038 0.000 2.270 137 L HA 0.164 4.134 4.340 -0.618 0.000 0.210 137 L C 1.788 178.480 176.870 -0.296 0.000 1.104 137 L CA 0.757 55.453 54.840 -0.241 0.000 0.804 137 L CB -0.886 40.913 42.059 -0.434 0.000 0.937 137 L HN 0.407 nan 8.230 nan 0.000 0.450 138 G N 0.331 108.994 108.800 -0.227 0.000 2.147 138 G HA2 -0.274 3.315 3.960 -0.618 0.000 0.244 138 G HA3 -0.274 3.315 3.960 -0.618 0.000 0.244 138 G C -0.018 174.870 174.900 -0.019 0.000 1.005 138 G CA 0.511 45.549 45.100 -0.103 0.000 0.713 138 G HN 0.696 nan 8.290 nan 0.000 0.515 139 H N -3.536 115.539 119.070 0.008 0.000 2.981 139 H HA 0.737 4.921 4.556 -0.620 0.000 0.327 139 H C -3.210 172.126 175.328 0.014 0.000 1.342 139 H CA -1.930 54.123 56.048 0.008 0.000 1.123 139 H CB 0.023 29.788 29.762 0.005 0.000 1.851 139 H HN 0.099 nan 8.280 nan 0.000 0.531 140 P HA 0.217 nan 4.420 nan 0.000 0.269 140 P C -0.746 176.681 177.300 0.211 0.000 1.215 140 P CA -0.419 62.770 63.100 0.149 0.000 0.780 140 P CB 0.724 32.484 31.700 0.100 0.000 0.898 141 V N 1.747 121.726 119.914 0.107 0.000 2.531 141 V HA 0.365 4.114 4.120 -0.618 0.000 0.301 141 V C 0.699 176.828 176.094 0.057 0.000 1.034 141 V CA -0.156 62.202 62.300 0.096 0.000 0.865 141 V CB 1.643 33.499 31.823 0.056 0.000 0.995 141 V HN 0.771 nan 8.190 nan 0.000 0.424 142 T N -0.569 114.015 114.554 0.051 0.000 3.144 142 T HA 0.336 4.316 4.350 -0.618 0.000 0.290 142 T C 0.209 174.923 174.700 0.023 0.000 0.966 142 T CA -0.307 61.812 62.100 0.032 0.000 0.907 142 T CB -0.053 68.832 68.868 0.029 0.000 1.152 142 T HN 0.452 nan 8.240 nan 0.000 0.532 143 N N 1.150 119.865 118.700 0.025 0.000 2.249 143 N HA 0.737 5.106 4.740 -0.618 0.000 0.296 143 N C -1.464 174.053 175.510 0.012 0.000 1.051 143 N CA -0.381 52.679 53.050 0.016 0.000 0.815 143 N CB 2.406 40.902 38.487 0.016 0.000 1.487 143 N HN 0.455 nan 8.380 nan 0.000 0.475 144 A N 0.994 123.816 122.820 0.004 0.000 2.594 144 A HA 0.582 4.531 4.320 -0.618 0.000 0.295 144 A C -1.152 176.426 177.584 -0.010 0.000 1.071 144 A CA -0.537 51.498 52.037 -0.003 0.000 0.685 144 A CB 1.257 20.255 19.000 -0.004 0.000 1.285 144 A HN 0.303 nan 8.150 nan 0.000 0.405 145 V N 2.257 122.160 119.914 -0.017 0.000 2.427 145 V HA 0.474 4.224 4.120 -0.618 0.000 0.286 145 V C -0.294 175.784 176.094 -0.027 0.000 1.034 145 V CA -0.111 62.174 62.300 -0.025 0.000 0.893 145 V CB 1.158 32.960 31.823 -0.036 0.000 0.982 145 V HN 0.649 nan 8.190 nan 0.000 0.452 146 I N 4.099 124.653 120.570 -0.027 0.000 2.474 146 I HA 0.476 4.275 4.170 -0.618 0.000 0.294 146 I C 0.382 176.471 176.117 -0.047 0.000 1.005 146 I CA -0.414 60.869 61.300 -0.029 0.000 1.113 146 I CB 2.422 40.414 38.000 -0.014 0.000 1.289 146 I HN 0.683 nan 8.210 nan 0.000 0.436 147 T N 3.068 117.582 114.554 -0.065 0.000 2.934 147 T HA 0.790 4.770 4.350 -0.618 0.000 0.283 147 T C -0.268 174.337 174.700 -0.159 0.000 1.005 147 T CA -0.650 61.388 62.100 -0.105 0.000 1.041 147 T CB 1.896 70.702 68.868 -0.103 0.000 1.042 147 T HN 0.500 nan 8.240 nan 0.000 0.505 148 V N -2.344 117.424 119.914 -0.244 0.000 3.114 148 V HA 0.765 4.515 4.120 -0.618 0.000 0.308 148 V C -3.276 172.460 176.094 -0.596 0.000 1.168 148 V CA -3.270 58.732 62.300 -0.496 0.000 1.015 148 V CB 1.461 33.042 31.823 -0.404 0.000 1.050 148 V HN 0.692 nan 8.190 nan 0.000 0.433 149 P HA 0.282 nan 4.420 nan 0.000 0.269 149 P C 0.752 177.667 177.300 -0.643 0.000 1.209 149 P CA 0.601 63.184 63.100 -0.862 0.000 0.776 149 P CB 1.003 31.822 31.700 -1.469 0.000 0.876 150 A N 3.165 125.766 122.820 -0.365 0.000 2.024 150 A HA -0.215 3.734 4.320 -0.618 0.000 0.220 150 A C 1.620 179.173 177.584 -0.052 0.000 1.164 150 A CA 1.705 53.652 52.037 -0.150 0.000 0.643 150 A CB -1.697 17.276 19.000 -0.044 0.000 0.806 150 A HN 0.776 nan 8.150 nan 0.000 0.451 151 Y N -4.185 116.138 120.300 0.039 0.000 2.529 151 Y HA 0.453 4.634 4.550 -0.615 0.000 0.290 151 Y C 0.331 176.355 175.900 0.207 0.000 1.177 151 Y CA -1.420 56.736 58.100 0.093 0.000 1.305 151 Y CB -0.481 38.021 38.460 0.069 0.000 1.047 151 Y HN 0.061 nan 8.280 nan 0.000 0.522 152 F N 4.360 124.186 119.950 -0.206 0.000 2.607 152 F HA 0.044 4.203 4.527 -0.613 0.000 0.374 152 F C 0.718 176.519 175.800 0.000 0.000 1.104 152 F CA -1.013 56.934 58.000 -0.088 0.000 1.296 152 F CB -0.006 38.900 39.000 -0.157 0.000 1.085 152 F HN 0.340 nan 8.300 nan 0.000 0.584 153 N N 1.451 120.195 118.700 0.073 0.000 2.405 153 N HA 0.098 4.467 4.740 -0.618 0.000 0.269 153 N C 0.455 175.959 175.510 -0.009 0.000 1.249 153 N CA -0.396 52.672 53.050 0.029 0.000 0.974 153 N CB 0.236 38.727 38.487 0.007 0.000 1.204 153 N HN 0.363 nan 8.380 nan 0.000 0.565 154 D N -0.861 119.536 120.400 -0.005 0.000 2.144 154 D HA -0.161 4.109 4.640 -0.618 0.000 0.199 154 D C 1.531 177.808 176.300 -0.040 0.000 0.984 154 D CA 1.223 55.217 54.000 -0.010 0.000 0.834 154 D CB -0.430 40.367 40.800 -0.004 0.000 0.955 154 D HN 0.570 nan 8.370 nan 0.000 0.465 155 S N 0.029 115.691 115.700 -0.065 0.000 2.368 155 S HA -0.172 3.927 4.470 -0.618 0.000 0.224 155 S C 1.869 176.383 174.600 -0.142 0.000 1.029 155 S CA 1.154 59.302 58.200 -0.086 0.000 0.988 155 S CB -0.016 63.136 63.200 -0.080 0.000 0.838 155 S HN 0.227 nan 8.310 nan 0.000 0.462 156 Q N 0.080 119.727 119.800 -0.256 0.000 2.119 156 Q HA -0.027 3.942 4.340 -0.618 0.000 0.201 156 Q C 2.501 178.357 176.000 -0.240 0.000 0.972 156 Q CA 1.255 56.757 55.803 -0.502 0.000 0.847 156 Q CB -0.120 27.861 28.738 -1.262 0.000 0.903 156 Q HN 0.495 nan 8.270 nan 0.000 0.433 157 R N 0.169 120.638 120.500 -0.052 0.000 2.075 157 R HA -0.176 3.794 4.340 -0.618 0.000 0.232 157 R C 2.309 178.628 176.300 0.032 0.000 1.126 157 R CA 1.404 57.557 56.100 0.089 0.000 0.963 157 R CB -0.167 30.183 30.300 0.084 0.000 0.858 157 R HN 0.142 nan 8.270 nan 0.000 0.435 158 Q N 0.837 120.631 119.800 -0.009 0.000 2.084 158 Q HA -0.103 3.866 4.340 -0.618 0.000 0.202 158 Q C 1.922 177.910 176.000 -0.021 0.000 0.978 158 Q CA 2.098 57.892 55.803 -0.016 0.000 0.844 158 Q CB -0.244 28.477 28.738 -0.030 0.000 0.898 158 Q HN 0.346 nan 8.270 nan 0.000 0.426 159 A N -0.933 121.863 122.820 -0.039 0.000 1.969 159 A HA -0.139 3.811 4.320 -0.618 0.000 0.218 159 A C 2.258 179.843 177.584 0.002 0.000 1.169 159 A CA 1.821 53.836 52.037 -0.037 0.000 0.635 159 A CB -0.872 18.092 19.000 -0.061 0.000 0.810 159 A HN 0.486 nan 8.150 nan 0.000 0.445 160 T N -0.478 114.098 114.554 0.037 0.000 2.777 160 T HA -0.113 3.867 4.350 -0.618 0.000 0.266 160 T C 1.983 176.708 174.700 0.041 0.000 1.040 160 T CA 1.616 63.760 62.100 0.074 0.000 1.141 160 T CB -0.132 68.829 68.868 0.155 0.000 0.868 160 T HN 0.570 nan 8.240 nan 0.000 0.444 161 K N 0.692 121.110 120.400 0.030 0.000 2.097 161 K HA -0.153 3.797 4.320 -0.618 0.000 0.206 161 K C 1.799 178.404 176.600 0.009 0.000 1.049 161 K CA 1.497 57.793 56.287 0.016 0.000 0.933 161 K CB -0.061 32.446 32.500 0.011 0.000 0.717 161 K HN 0.160 nan 8.250 nan 0.000 0.442 162 D N 0.403 120.804 120.400 0.002 0.000 2.117 162 D HA -0.154 4.116 4.640 -0.618 0.000 0.197 162 D C 1.745 178.049 176.300 0.007 0.000 0.987 162 D CA 1.333 55.331 54.000 -0.003 0.000 0.829 162 D CB -0.270 40.517 40.800 -0.022 0.000 0.961 162 D HN 0.328 nan 8.370 nan 0.000 0.460 163 A N 0.770 123.598 122.820 0.013 0.000 1.908 163 A HA -0.085 3.865 4.320 -0.618 0.000 0.218 163 A C 2.393 179.986 177.584 0.014 0.000 1.181 163 A CA 2.240 54.288 52.037 0.019 0.000 0.627 163 A CB -1.147 17.867 19.000 0.023 0.000 0.818 163 A HN 0.318 nan 8.150 nan 0.000 0.445 164 G N -0.678 108.130 108.800 0.012 0.000 2.418 164 G HA2 -0.109 3.480 3.960 -0.618 0.000 0.217 164 G HA3 -0.109 3.480 3.960 -0.618 0.000 0.217 164 G C 1.503 176.409 174.900 0.010 0.000 1.158 164 G CA 1.259 46.364 45.100 0.009 0.000 0.771 164 G HN 0.340 nan 8.290 nan 0.000 0.545 165 V N 1.195 121.115 119.914 0.010 0.000 2.358 165 V HA -0.128 3.621 4.120 -0.618 0.000 0.246 165 V C 2.781 178.885 176.094 0.016 0.000 1.047 165 V CA 1.411 63.718 62.300 0.011 0.000 1.035 165 V CB -0.385 31.442 31.823 0.008 0.000 0.658 165 V HN 0.391 nan 8.190 nan 0.000 0.452 166 I N 0.851 121.433 120.570 0.019 0.000 2.264 166 I HA -0.233 3.566 4.170 -0.618 0.000 0.248 166 I C 2.398 178.529 176.117 0.025 0.000 1.111 166 I CA 1.591 62.908 61.300 0.028 0.000 1.382 166 I CB -0.471 37.553 38.000 0.040 0.000 1.060 166 I HN 0.288 nan 8.210 nan 0.000 0.418 167 A N 0.369 123.199 122.820 0.016 0.000 2.235 167 A HA 0.266 4.215 4.320 -0.618 0.000 0.208 167 A C 1.782 179.373 177.584 0.012 0.000 1.172 167 A CA 0.791 52.834 52.037 0.010 0.000 0.786 167 A CB -0.799 18.203 19.000 0.003 0.000 0.804 167 A HN 0.617 nan 8.150 nan 0.000 0.479 168 G N -1.418 107.391 108.800 0.015 0.000 2.137 168 G HA2 -0.194 3.395 3.960 -0.618 0.000 0.237 168 G HA3 -0.194 3.395 3.960 -0.618 0.000 0.237 168 G C -0.095 174.813 174.900 0.014 0.000 1.002 168 G CA 0.300 45.410 45.100 0.015 0.000 0.702 168 G HN 0.451 nan 8.290 nan 0.000 0.515 169 L N -0.021 121.209 121.223 0.012 0.000 2.325 169 L HA 0.496 4.466 4.340 -0.618 0.000 0.278 169 L C 0.423 177.299 176.870 0.010 0.000 1.023 169 L CA -1.209 53.638 54.840 0.011 0.000 0.811 169 L CB 1.606 43.669 42.059 0.007 0.000 1.249 169 L HN 0.176 nan 8.230 nan 0.000 0.431 170 N N 1.542 120.247 118.700 0.010 0.000 2.411 170 N HA 0.200 4.569 4.740 -0.618 0.000 0.259 170 N C -0.979 174.534 175.510 0.005 0.000 1.103 170 N CA -0.333 52.721 53.050 0.007 0.000 0.954 170 N CB 1.113 39.604 38.487 0.007 0.000 1.085 170 N HN 0.271 nan 8.380 nan 0.000 0.485 171 V N 6.331 126.246 119.914 0.003 0.000 2.372 171 V HA 0.084 3.833 4.120 -0.618 0.000 0.261 171 V C 1.623 177.716 176.094 -0.002 0.000 1.055 171 V CA -0.304 61.997 62.300 0.000 0.000 0.930 171 V CB 0.302 32.126 31.823 0.001 0.000 1.031 171 V HN 0.755 nan 8.190 nan 0.000 0.479 172 L N 3.158 124.379 121.223 -0.004 0.000 2.046 172 L HA 0.014 3.983 4.340 -0.618 0.000 0.208 172 L C 1.241 178.106 176.870 -0.009 0.000 1.077 172 L CA 1.372 56.208 54.840 -0.006 0.000 0.747 172 L CB -0.095 41.959 42.059 -0.009 0.000 0.896 172 L HN 0.585 nan 8.230 nan 0.000 0.432 173 R N -0.875 119.617 120.500 -0.013 0.000 2.604 173 R HA 0.378 4.348 4.340 -0.618 0.000 0.261 173 R C -1.617 174.671 176.300 -0.020 0.000 1.080 173 R CA -0.396 55.694 56.100 -0.017 0.000 0.917 173 R CB 1.115 31.400 30.300 -0.024 0.000 1.252 173 R HN -0.187 nan 8.270 nan 0.000 0.456 174 I N 5.702 126.263 120.570 -0.016 0.000 2.312 174 I HA 0.364 4.163 4.170 -0.618 0.000 0.291 174 I C 0.062 176.155 176.117 -0.040 0.000 1.031 174 I CA -0.188 61.101 61.300 -0.019 0.000 1.293 174 I CB 0.616 38.619 38.000 0.005 0.000 1.403 174 I HN 0.543 nan 8.210 nan 0.000 0.484 175 I N 5.913 126.443 120.570 -0.067 0.000 2.646 175 I HA 0.305 4.105 4.170 -0.618 0.000 0.299 175 I C 0.181 176.223 176.117 -0.126 0.000 1.036 175 I CA -1.004 60.237 61.300 -0.099 0.000 1.074 175 I CB 1.893 39.824 38.000 -0.115 0.000 1.258 175 I HN 0.412 nan 8.210 nan 0.000 0.430 176 N N 3.731 122.344 118.700 -0.144 0.000 2.492 176 N HA 0.028 4.398 4.740 -0.618 0.000 0.262 176 N C 0.775 176.184 175.510 -0.169 0.000 1.202 176 N CA 0.169 53.121 53.050 -0.163 0.000 0.926 176 N CB 0.968 39.371 38.487 -0.140 0.000 1.078 176 N HN 0.582 nan 8.380 nan 0.000 0.454 177 E N 2.382 122.478 120.200 -0.174 0.000 2.070 177 E HA -0.188 3.791 4.350 -0.618 0.000 0.197 177 E C -0.783 175.760 176.600 -0.095 0.000 1.004 177 E CA 1.349 57.669 56.400 -0.133 0.000 0.805 177 E CB -0.505 29.107 29.700 -0.146 0.000 0.744 177 E HN 0.595 nan 8.360 nan 0.000 0.451 178 P HA -0.108 nan 4.420 nan 0.000 0.218 178 P C 1.153 178.413 177.300 -0.068 0.000 1.149 178 P CA 1.387 64.462 63.100 -0.042 0.000 0.817 178 P CB -0.010 31.678 31.700 -0.020 0.000 0.785 179 T N 0.292 114.736 114.554 -0.183 0.000 2.746 179 T HA -0.076 3.903 4.350 -0.618 0.000 0.267 179 T C 2.080 176.571 174.700 -0.348 0.000 1.039 179 T CA 1.694 63.526 62.100 -0.447 0.000 1.142 179 T CB -0.842 67.634 68.868 -0.652 0.000 0.866 179 T HN 0.073 nan 8.240 nan 0.000 0.444 180 A N 1.610 124.306 122.820 -0.205 0.000 1.908 180 A HA 0.076 4.026 4.320 -0.618 0.000 0.218 180 A C 2.662 180.234 177.584 -0.021 0.000 1.181 180 A CA 1.969 53.941 52.037 -0.109 0.000 0.627 180 A CB -1.183 17.772 19.000 -0.075 0.000 0.818 180 A HN 0.514 nan 8.150 nan 0.000 0.445 181 A N -0.225 122.600 122.820 0.008 0.000 1.902 181 A HA 0.132 4.081 4.320 -0.618 0.000 0.217 181 A C 2.508 180.197 177.584 0.175 0.000 1.181 181 A CA 2.205 54.298 52.037 0.094 0.000 0.623 181 A CB -1.014 18.046 19.000 0.100 0.000 0.818 181 A HN 1.102 nan 8.150 nan 0.000 0.443 182 A N -0.153 122.754 122.820 0.144 0.000 1.902 182 A HA -0.064 3.885 4.320 -0.618 0.000 0.217 182 A C 2.095 179.828 177.584 0.247 0.000 1.181 182 A CA 1.482 53.662 52.037 0.238 0.000 0.623 182 A CB -0.596 18.624 19.000 0.366 0.000 0.818 182 A HN 0.500 nan 8.150 nan 0.000 0.443 183 I N -0.168 120.497 120.570 0.158 0.000 2.286 183 I HA -0.277 3.522 4.170 -0.618 0.000 0.248 183 I C 2.922 179.107 176.117 0.113 0.000 1.115 183 I CA 0.915 62.298 61.300 0.138 0.000 1.392 183 I CB -0.293 37.728 38.000 0.036 0.000 1.065 183 I HN 0.357 nan 8.210 nan 0.000 0.418 184 A N 0.140 123.014 122.820 0.089 0.000 1.940 184 A HA -0.234 3.715 4.320 -0.618 0.000 0.219 184 A C 1.879 179.336 177.584 -0.211 0.000 1.176 184 A CA 1.652 53.686 52.037 -0.005 0.000 0.631 184 A CB -0.878 18.011 19.000 -0.186 0.000 0.814 184 A HN 0.488 nan 8.150 nan 0.000 0.446 185 Y N -0.613 119.676 120.300 -0.018 0.000 2.461 185 Y HA 0.345 4.547 4.550 -0.581 0.000 0.277 185 Y C 1.751 177.662 175.900 0.019 0.000 1.182 185 Y CA 0.144 58.228 58.100 -0.026 0.000 1.276 185 Y CB -0.156 38.286 38.460 -0.030 0.000 1.087 185 Y HN 0.447 nan 8.280 nan 0.000 0.519 186 G N 0.528 109.412 108.800 0.140 0.000 2.198 186 G HA2 -0.311 3.278 3.960 -0.618 0.000 0.260 186 G HA3 -0.311 3.278 3.960 -0.618 0.000 0.260 186 G C 0.848 175.805 174.900 0.094 0.000 1.025 186 G CA 0.590 45.754 45.100 0.106 0.000 0.769 186 G HN 0.490 nan 8.290 nan 0.000 0.507 187 L N 0.323 121.622 121.223 0.126 0.000 2.551 187 L HA 0.101 4.070 4.340 -0.618 0.000 0.228 187 L C 2.114 178.971 176.870 -0.021 0.000 1.153 187 L CA 1.208 56.085 54.840 0.062 0.000 0.851 187 L CB -0.147 41.965 42.059 0.089 0.000 0.959 187 L HN 0.458 nan 8.230 nan 0.000 0.451 188 D N -0.748 119.662 120.400 0.017 0.000 2.349 188 D HA 0.068 4.338 4.640 -0.618 0.000 0.214 188 D C 0.914 177.179 176.300 -0.057 0.000 1.063 188 D CA 0.165 54.111 54.000 -0.090 0.000 0.847 188 D CB -0.049 40.764 40.800 0.021 0.000 0.933 188 D HN 0.120 nan 8.370 nan 0.000 0.513 194 E N -0.065 120.024 120.200 -0.184 0.000 2.316 194 E HA 0.388 4.367 4.350 -0.618 0.000 0.275 194 E C -0.030 176.254 176.600 -0.526 0.000 1.029 194 E CA -0.113 56.104 56.400 -0.304 0.000 0.871 194 E CB 1.584 31.139 29.700 -0.242 0.000 1.022 194 E HN 0.396 nan 8.360 nan 0.000 0.418 195 R N 2.728 122.877 120.500 -0.584 0.000 2.480 195 R HA 0.212 4.181 4.340 -0.618 0.000 0.306 195 R C -0.995 175.052 176.300 -0.421 0.000 0.958 195 R CA -0.587 55.125 56.100 -0.646 0.000 0.861 195 R CB 0.709 30.736 30.300 -0.455 0.000 1.171 195 R HN 0.549 nan 8.270 nan 0.000 0.445 196 H N 3.198 122.396 119.070 0.214 0.000 2.488 196 H HA 0.355 4.540 4.556 -0.618 0.000 0.322 196 H C -0.648 174.759 175.328 0.132 0.000 1.078 196 H CA -0.576 55.572 56.048 0.168 0.000 1.260 196 H CB 1.829 31.702 29.762 0.185 0.000 1.425 196 H HN 0.189 nan 8.280 nan 0.000 0.471 197 V N 4.772 124.797 119.914 0.185 0.000 2.656 197 V HA 0.241 3.991 4.120 -0.618 0.000 0.307 197 V C -0.133 176.024 176.094 0.105 0.000 1.051 197 V CA -0.814 61.554 62.300 0.113 0.000 0.893 197 V CB 2.767 34.651 31.823 0.100 0.000 0.999 197 V HN 0.535 nan 8.190 nan 0.000 0.426 198 L N 5.619 126.874 121.223 0.054 0.000 2.305 198 L HA 0.629 4.598 4.340 -0.618 0.000 0.284 198 L C -1.012 175.897 176.870 0.065 0.000 1.013 198 L CA -0.407 54.477 54.840 0.074 0.000 0.819 198 L CB 1.061 43.170 42.059 0.082 0.000 1.227 198 L HN 0.450 nan 8.230 nan 0.000 0.417 199 I N 5.327 125.954 120.570 0.094 0.000 2.321 199 I HA 0.226 4.026 4.170 -0.618 0.000 0.291 199 I C -0.644 175.573 176.117 0.166 0.000 0.998 199 I CA -0.211 61.152 61.300 0.104 0.000 1.227 199 I CB 1.074 39.117 38.000 0.071 0.000 1.368 199 I HN 0.517 nan 8.210 nan 0.000 0.466 200 F N 6.486 126.472 119.950 0.059 0.000 2.347 200 F HA 0.380 4.534 4.527 -0.621 0.000 0.366 200 F C -0.276 175.626 175.800 0.170 0.000 1.107 200 F CA -0.509 57.576 58.000 0.141 0.000 1.058 200 F CB 0.617 39.717 39.000 0.166 0.000 1.236 200 F HN 0.381 nan 8.300 nan 0.000 0.456 201 D N 6.951 127.350 120.400 -0.001 0.000 2.454 201 D HA 0.216 4.486 4.640 -0.618 0.000 0.247 201 D C -1.727 174.651 176.300 0.130 0.000 1.129 201 D CA -0.329 53.718 54.000 0.079 0.000 0.877 201 D CB 1.235 42.054 40.800 0.030 0.000 1.082 201 D HN 0.511 nan 8.370 nan 0.000 0.537 202 L N 4.441 125.773 121.223 0.181 0.000 2.301 202 L HA 0.701 4.670 4.340 -0.618 0.000 0.278 202 L C 0.376 177.350 176.870 0.172 0.000 1.022 202 L CA -0.191 54.767 54.840 0.197 0.000 0.854 202 L CB 1.188 43.335 42.059 0.146 0.000 1.226 202 L HN 0.386 nan 8.230 nan 0.000 0.429 203 G N 2.269 111.157 108.800 0.146 0.000 2.782 203 G HA2 0.425 4.015 3.960 -0.618 0.000 0.201 203 G HA3 0.425 4.015 3.960 -0.618 0.000 0.201 203 G C 0.653 175.614 174.900 0.101 0.000 1.374 203 G CA -0.066 45.105 45.100 0.118 0.000 1.039 203 G HN 0.661 nan 8.290 nan 0.000 0.576 204 G N -1.268 107.603 108.800 0.119 0.000 2.453 204 G HA2 0.310 3.899 3.960 -0.618 0.000 0.215 204 G HA3 0.310 3.899 3.960 -0.618 0.000 0.215 204 G C 1.170 176.122 174.900 0.086 0.000 1.147 204 G CA 1.478 46.654 45.100 0.128 0.000 0.802 204 G HN 1.063 nan 8.290 nan 0.000 0.535 205 G N -0.987 107.869 108.800 0.093 0.000 2.801 205 G HA2 0.371 3.960 3.960 -0.618 0.000 0.213 205 G HA3 0.371 3.960 3.960 -0.618 0.000 0.213 205 G C 0.419 175.349 174.900 0.049 0.000 1.052 205 G CA 0.978 46.124 45.100 0.078 0.000 0.868 205 G HN 0.717 nan 8.290 nan 0.000 0.589 206 T N -2.131 112.468 114.554 0.074 0.000 2.903 206 T HA 0.674 4.653 4.350 -0.618 0.000 0.299 206 T C -1.782 173.018 174.700 0.167 0.000 1.093 206 T CA -0.905 61.250 62.100 0.092 0.000 1.002 206 T CB 2.689 71.611 68.868 0.091 0.000 1.127 206 T HN 0.145 nan 8.240 nan 0.000 0.488 207 F N 1.893 121.826 119.950 -0.029 0.000 2.460 207 F HA 0.615 4.770 4.527 -0.620 0.000 0.341 207 F C -1.458 174.294 175.800 -0.079 0.000 1.130 207 F CA -1.553 56.399 58.000 -0.079 0.000 0.962 207 F CB 1.302 40.254 39.000 -0.081 0.000 1.171 207 F HN 0.644 nan 8.300 nan 0.000 0.436 208 D N 5.782 125.911 120.400 -0.451 0.000 2.629 208 D HA 0.431 4.700 4.640 -0.618 0.000 0.250 208 D C -1.126 174.827 176.300 -0.578 0.000 1.126 208 D CA -0.215 53.515 54.000 -0.450 0.000 0.852 208 D CB 3.007 43.738 40.800 -0.116 0.000 1.335 208 D HN 0.230 nan 8.370 nan 0.000 0.518 209 V N 1.675 121.266 119.914 -0.538 0.000 2.417 209 V HA 0.451 4.200 4.120 -0.618 0.000 0.291 209 V C -0.085 175.943 176.094 -0.110 0.000 1.024 209 V CA -0.381 61.745 62.300 -0.290 0.000 0.861 209 V CB 1.745 33.419 31.823 -0.249 0.000 0.985 209 V HN 0.488 nan 8.190 nan 0.000 0.436 210 S N 5.456 121.143 115.700 -0.022 0.000 2.521 210 S HA 0.711 4.810 4.470 -0.618 0.000 0.295 210 S C -0.639 174.001 174.600 0.067 0.000 1.098 210 S CA -0.482 57.731 58.200 0.022 0.000 0.999 210 S CB 1.704 64.916 63.200 0.020 0.000 1.034 210 S HN 0.533 nan 8.310 nan 0.000 0.483 211 I N 3.422 124.039 120.570 0.079 0.000 2.362 211 I HA 0.445 4.244 4.170 -0.618 0.000 0.289 211 I C -0.922 175.268 176.117 0.121 0.000 0.994 211 I CA -0.551 60.812 61.300 0.106 0.000 1.158 211 I CB 1.135 39.196 38.000 0.101 0.000 1.315 211 I HN 0.325 nan 8.210 nan 0.000 0.451 212 L N 5.252 126.566 121.223 0.151 0.000 2.342 212 L HA 0.629 4.598 4.340 -0.618 0.000 0.271 212 L C -0.301 176.673 176.870 0.173 0.000 1.008 212 L CA -0.620 54.326 54.840 0.177 0.000 0.818 212 L CB 2.250 44.460 42.059 0.252 0.000 1.296 212 L HN 0.454 nan 8.230 nan 0.000 0.427 213 T N 2.837 117.476 114.554 0.142 0.000 2.829 213 T HA 0.664 4.643 4.350 -0.618 0.000 0.280 213 T C -0.362 174.286 174.700 -0.088 0.000 0.999 213 T CA -0.280 61.862 62.100 0.072 0.000 0.983 213 T CB 1.375 70.337 68.868 0.157 0.000 0.968 213 T HN 0.275 nan 8.240 nan 0.000 0.446 214 I N 2.855 123.278 120.570 -0.244 0.000 2.436 214 I HA 0.483 4.283 4.170 -0.618 0.000 0.289 214 I C -0.818 175.107 176.117 -0.318 0.000 1.010 214 I CA -0.719 60.324 61.300 -0.429 0.000 1.098 214 I CB 1.840 39.468 38.000 -0.621 0.000 1.266 214 I HN 0.456 nan 8.210 nan 0.000 0.434 215 D N 5.797 126.043 120.400 -0.257 0.000 2.736 215 D HA 0.174 4.443 4.640 -0.618 0.000 0.243 215 D C -0.495 175.719 176.300 -0.144 0.000 1.304 215 D CA -0.116 53.777 54.000 -0.179 0.000 0.934 215 D CB 1.252 41.980 40.800 -0.120 0.000 1.382 215 D HN 0.561 nan 8.370 nan 0.000 0.571 216 D N 3.327 123.647 120.400 -0.132 0.000 2.697 216 D HA -0.156 4.113 4.640 -0.618 0.000 0.238 216 D C 1.058 177.302 176.300 -0.094 0.000 1.152 216 D CA 2.276 56.219 54.000 -0.095 0.000 0.666 216 D CB -1.046 39.717 40.800 -0.063 0.000 1.037 216 D HN 0.895 nan 8.370 nan 0.000 0.423 217 G N -0.862 107.854 108.800 -0.140 0.000 2.189 217 G HA2 -0.282 3.308 3.960 -0.618 0.000 0.267 217 G HA3 -0.282 3.308 3.960 -0.618 0.000 0.267 217 G C 0.324 175.162 174.900 -0.104 0.000 0.975 217 G CA 0.384 45.413 45.100 -0.117 0.000 0.644 217 G HN 0.544 nan 8.290 nan 0.000 0.537 218 I N 0.779 121.265 120.570 -0.140 0.000 2.354 218 I HA 0.550 4.350 4.170 -0.618 0.000 0.292 218 I C -0.001 176.044 176.117 -0.119 0.000 0.989 218 I CA -1.746 59.531 61.300 -0.039 0.000 1.188 218 I CB 0.718 38.711 38.000 -0.013 0.000 1.342 218 I HN -0.059 nan 8.210 nan 0.000 0.457 219 F N 4.206 124.154 119.950 -0.004 0.000 2.404 219 F HA 0.374 4.531 4.527 -0.618 0.000 0.345 219 F C 0.773 176.581 175.800 0.013 0.000 1.110 219 F CA -0.450 57.552 58.000 0.004 0.000 1.130 219 F CB 1.041 40.044 39.000 0.004 0.000 1.129 219 F HN 0.439 nan 8.300 nan 0.000 0.500 220 E N 2.517 122.822 120.200 0.175 0.000 2.199 220 E HA 0.474 4.453 4.350 -0.618 0.000 0.265 220 E C -1.636 175.048 176.600 0.140 0.000 0.882 220 E CA -0.746 55.731 56.400 0.129 0.000 0.759 220 E CB 1.687 31.437 29.700 0.084 0.000 1.148 220 E HN 0.405 nan 8.360 nan 0.000 0.412 221 V N 6.455 126.439 119.914 0.116 0.000 2.405 221 V HA 0.063 3.812 4.120 -0.618 0.000 0.264 221 V C 1.020 177.165 176.094 0.085 0.000 1.048 221 V CA -0.091 62.269 62.300 0.099 0.000 0.966 221 V CB 0.832 32.699 31.823 0.074 0.000 1.015 221 V HN 0.706 nan 8.190 nan 0.000 0.477 222 K N 3.379 123.832 120.400 0.089 0.000 2.242 222 K HA 0.407 4.356 4.320 -0.618 0.000 0.200 222 K C 0.529 177.165 176.600 0.060 0.000 1.050 222 K CA 0.850 57.182 56.287 0.075 0.000 0.981 222 K CB 0.725 33.275 32.500 0.084 0.000 0.795 222 K HN 0.727 nan 8.250 nan 0.000 0.477 223 A N 0.870 123.726 122.820 0.060 0.000 2.594 223 A HA 0.507 4.456 4.320 -0.618 0.000 0.296 223 A C -0.888 176.720 177.584 0.041 0.000 1.061 223 A CA -0.621 51.444 52.037 0.047 0.000 0.689 223 A CB 1.304 20.330 19.000 0.043 0.000 1.280 223 A HN 0.097 nan 8.150 nan 0.000 0.406 224 T N -1.072 113.499 114.554 0.030 0.000 2.900 224 T HA 0.975 4.955 4.350 -0.618 0.000 0.295 224 T C -0.350 174.337 174.700 -0.023 0.000 1.044 224 T CA -0.037 62.071 62.100 0.013 0.000 0.995 224 T CB 1.691 70.593 68.868 0.055 0.000 1.072 224 T HN 2.426 nan 8.240 nan 0.000 0.473 225 A N 0.483 123.255 122.820 -0.081 0.000 2.599 225 A HA 1.075 5.024 4.320 -0.618 0.000 0.290 225 A C 0.098 177.531 177.584 -0.251 0.000 1.101 225 A CA -0.230 51.734 52.037 -0.122 0.000 0.674 225 A CB 1.158 20.106 19.000 -0.087 0.000 1.277 225 A HN 2.301 nan 8.150 nan 0.000 0.419 226 G N -0.559 108.098 108.800 -0.238 0.000 2.332 226 G HA2 0.468 4.057 3.960 -0.618 0.000 0.265 226 G HA3 0.468 4.057 3.960 -0.618 0.000 0.265 226 G C -2.280 172.561 174.900 -0.097 0.000 1.329 226 G CA 0.241 45.134 45.100 -0.345 0.000 0.949 226 G HN 1.244 nan 8.290 nan 0.000 0.476 227 D N -0.443 119.950 120.400 -0.011 0.000 2.763 227 D HA 0.489 4.758 4.640 -0.618 0.000 0.235 227 D C 1.366 177.695 176.300 0.048 0.000 1.334 227 D CA 0.419 54.461 54.000 0.070 0.000 0.950 227 D CB 1.458 42.367 40.800 0.181 0.000 1.433 227 D HN 0.685 nan 8.370 nan 0.000 0.580 228 T N 0.433 114.978 114.554 -0.015 0.000 3.160 228 T HA -0.005 3.975 4.350 -0.618 0.000 0.257 228 T C 0.566 175.112 174.700 -0.257 0.000 1.147 228 T CA 0.829 62.861 62.100 -0.114 0.000 1.064 228 T CB -0.266 68.490 68.868 -0.187 0.000 0.949 228 T HN 0.413 nan 8.240 nan 0.000 0.526 229 H N -0.101 118.995 119.070 0.043 0.000 2.591 229 H HA 0.616 4.802 4.556 -0.616 0.000 0.241 229 H C -1.082 174.264 175.328 0.031 0.000 1.292 229 H CA -0.691 55.381 56.048 0.040 0.000 1.022 229 H CB 0.432 30.203 29.762 0.015 0.000 1.875 229 H HN 0.172 nan 8.280 nan 0.000 0.570 230 L N 0.619 121.907 121.223 0.108 0.000 2.409 230 L HA 0.807 4.776 4.340 -0.618 0.000 0.272 230 L C -0.085 176.776 176.870 -0.015 0.000 0.980 230 L CA -0.053 54.817 54.840 0.050 0.000 0.826 230 L CB 1.400 43.524 42.059 0.109 0.000 1.268 230 L HN 0.357 nan 8.230 nan 0.000 0.407 231 G N 1.986 110.660 108.800 -0.210 0.000 2.427 231 G HA2 0.386 3.975 3.960 -0.618 0.000 0.306 231 G HA3 0.386 3.975 3.960 -0.618 0.000 0.306 231 G C 0.309 174.785 174.900 -0.706 0.000 1.280 231 G CA -0.072 44.853 45.100 -0.291 0.000 0.837 231 G HN 0.845 nan 8.290 nan 0.000 0.482 232 G N -0.319 108.269 108.800 -0.353 0.000 2.469 232 G HA2 -0.168 3.421 3.960 -0.618 0.000 0.220 232 G HA3 -0.168 3.421 3.960 -0.618 0.000 0.220 232 G C 1.382 176.190 174.900 -0.154 0.000 1.136 232 G CA 2.047 47.023 45.100 -0.206 0.000 0.759 232 G HN 0.751 nan 8.290 nan 0.000 0.562 233 E N 1.313 121.459 120.200 -0.089 0.000 2.118 233 E HA -0.129 3.850 4.350 -0.618 0.000 0.195 233 E C 1.964 178.546 176.600 -0.030 0.000 0.992 233 E CA 1.558 57.957 56.400 -0.002 0.000 0.804 233 E CB -0.372 29.358 29.700 0.051 0.000 0.741 233 E HN 0.445 nan 8.360 nan 0.000 0.458 234 D N -0.628 119.669 120.400 -0.171 0.000 2.144 234 D HA -0.153 4.116 4.640 -0.618 0.000 0.199 234 D C 1.609 177.941 176.300 0.053 0.000 0.984 234 D CA 0.940 54.874 54.000 -0.109 0.000 0.834 234 D CB -0.212 40.485 40.800 -0.173 0.000 0.955 234 D HN 0.297 nan 8.370 nan 0.000 0.465 235 F N 1.905 121.942 119.950 0.146 0.000 2.163 235 F HA -0.060 4.096 4.527 -0.620 0.000 0.297 235 F C 2.163 178.115 175.800 0.254 0.000 1.094 235 F CA 0.322 58.449 58.000 0.211 0.000 1.290 235 F CB -1.047 38.191 39.000 0.396 0.000 1.017 235 F HN -0.159 nan 8.300 nan 0.000 0.483 236 D N 0.282 120.880 120.400 0.330 0.000 2.123 236 D HA -0.176 4.093 4.640 -0.618 0.000 0.196 236 D C 1.881 178.304 176.300 0.204 0.000 0.992 236 D CA 1.226 55.367 54.000 0.235 0.000 0.833 236 D CB -0.547 40.345 40.800 0.153 0.000 0.954 236 D HN 0.188 nan 8.370 nan 0.000 0.455 237 N N 0.511 119.307 118.700 0.160 0.000 2.244 237 N HA -0.073 4.296 4.740 -0.618 0.000 0.183 237 N C 1.751 177.337 175.510 0.126 0.000 1.016 237 N CA 0.462 53.587 53.050 0.125 0.000 0.866 237 N CB -0.018 38.522 38.487 0.088 0.000 0.980 237 N HN 0.134 nan 8.380 nan 0.000 0.430 238 R N 0.841 121.426 120.500 0.142 0.000 2.096 238 R HA 0.008 3.978 4.340 -0.618 0.000 0.235 238 R C 2.268 178.637 176.300 0.115 0.000 1.127 238 R CA 0.478 56.638 56.100 0.100 0.000 0.968 238 R CB -0.948 29.384 30.300 0.054 0.000 0.861 238 R HN 0.321 nan 8.270 nan 0.000 0.440 239 L N 0.180 121.517 121.223 0.189 0.000 2.017 239 L HA -0.160 3.809 4.340 -0.618 0.000 0.208 239 L C 2.519 179.535 176.870 0.243 0.000 1.073 239 L CA 0.993 55.946 54.840 0.188 0.000 0.745 239 L CB -0.624 41.617 42.059 0.302 0.000 0.894 239 L HN -0.079 nan 8.230 nan 0.000 0.432 240 V N -0.575 119.492 119.914 0.254 0.000 2.252 240 V HA -0.358 3.391 4.120 -0.618 0.000 0.249 240 V C 2.607 178.803 176.094 0.170 0.000 1.056 240 V CA 2.285 64.724 62.300 0.233 0.000 1.022 240 V CB -0.675 31.238 31.823 0.150 0.000 0.641 240 V HN 0.406 nan 8.190 nan 0.000 0.445 241 S N -1.225 114.545 115.700 0.116 0.000 2.370 241 S HA -0.306 3.794 4.470 -0.618 0.000 0.226 241 S C 1.932 176.578 174.600 0.076 0.000 1.033 241 S CA 2.067 60.314 58.200 0.077 0.000 1.011 241 S CB -0.536 62.699 63.200 0.059 0.000 0.852 241 S HN 0.832 nan 8.310 nan 0.000 0.457 242 H N 0.662 119.696 119.070 -0.059 0.000 2.319 242 H HA -0.087 4.098 4.556 -0.618 0.000 0.299 242 H C 1.608 176.871 175.328 -0.108 0.000 1.092 242 H CA 1.905 57.856 56.048 -0.163 0.000 1.302 242 H CB -0.419 29.128 29.762 -0.359 0.000 1.373 242 H HN 0.380 nan 8.280 nan 0.000 0.497 243 F N -0.712 119.298 119.950 0.100 0.000 2.325 243 F HA -0.048 4.108 4.527 -0.619 0.000 0.299 243 F C 2.591 178.401 175.800 0.016 0.000 1.090 243 F CA 0.646 58.711 58.000 0.109 0.000 1.392 243 F CB -0.668 38.511 39.000 0.298 0.000 1.053 243 F HN 0.056 nan 8.300 nan 0.000 0.521 244 V N 0.004 119.996 119.914 0.130 0.000 2.287 244 V HA -0.295 3.454 4.120 -0.618 0.000 0.248 244 V C 2.501 178.623 176.094 0.047 0.000 1.053 244 V CA 2.221 64.535 62.300 0.024 0.000 1.027 244 V CB -0.479 31.342 31.823 -0.003 0.000 0.646 244 V HN 0.209 nan 8.190 nan 0.000 0.447 245 E N 0.506 120.718 120.200 0.020 0.000 2.110 245 E HA -0.252 3.727 4.350 -0.618 0.000 0.193 245 E C 2.187 178.795 176.600 0.013 0.000 0.988 245 E CA 1.846 58.246 56.400 0.000 0.000 0.804 245 E CB -0.302 29.380 29.700 -0.031 0.000 0.745 245 E HN 0.689 nan 8.360 nan 0.000 0.458 246 E N -1.314 118.902 120.200 0.026 0.000 2.110 246 E HA -0.182 3.797 4.350 -0.618 0.000 0.193 246 E C 1.808 178.510 176.600 0.170 0.000 0.988 246 E CA 0.935 57.400 56.400 0.109 0.000 0.804 246 E CB -0.314 29.545 29.700 0.265 0.000 0.745 246 E HN 0.363 nan 8.360 nan 0.000 0.458 247 F N 1.399 121.374 119.950 0.042 0.000 2.186 247 F HA -0.050 4.107 4.527 -0.618 0.000 0.299 247 F C 2.043 177.843 175.800 0.000 0.000 1.090 247 F CA 1.313 59.312 58.000 -0.002 0.000 1.307 247 F CB 0.129 38.977 39.000 -0.254 0.000 1.019 247 F HN -0.118 nan 8.300 nan 0.000 0.489 248 K N -0.415 120.075 120.400 0.149 0.000 2.147 248 K HA -0.198 3.751 4.320 -0.618 0.000 0.205 248 K C 2.263 178.860 176.600 -0.005 0.000 1.049 248 K CA 1.268 57.597 56.287 0.070 0.000 0.936 248 K CB -0.133 32.393 32.500 0.043 0.000 0.722 248 K HN 0.227 nan 8.250 nan 0.000 0.446 249 R N 1.233 121.714 120.500 -0.031 0.000 2.066 249 R HA -0.022 3.947 4.340 -0.618 0.000 0.224 249 R C 1.708 177.924 176.300 -0.139 0.000 1.122 249 R CA 1.205 57.269 56.100 -0.061 0.000 0.974 249 R CB 0.198 30.473 30.300 -0.040 0.000 0.871 249 R HN -0.022 nan 8.270 nan 0.000 0.435 250 K N -0.977 119.271 120.400 -0.254 0.000 2.365 250 K HA -0.053 3.896 4.320 -0.618 0.000 0.199 250 K C 0.635 176.806 176.600 -0.715 0.000 1.045 250 K CA 0.791 56.782 56.287 -0.492 0.000 0.962 250 K CB 0.249 32.365 32.500 -0.639 0.000 0.759 250 K HN 0.390 nan 8.250 nan 0.000 0.469 251 H N -1.304 117.614 119.070 -0.254 0.000 3.540 251 H HA 0.133 4.318 4.556 -0.618 0.000 0.259 251 H C 0.426 175.687 175.328 -0.111 0.000 1.197 251 H CA 0.646 56.537 56.048 -0.261 0.000 1.136 251 H CB 0.958 30.357 29.762 -0.605 0.000 1.605 251 H HN 0.078 nan 8.280 nan 0.000 0.657 252 K N 1.535 121.943 120.400 0.013 0.000 3.020 252 K HA -0.262 3.687 4.320 -0.618 0.000 0.266 252 K C 0.106 176.754 176.600 0.080 0.000 1.067 252 K CA 1.803 58.114 56.287 0.040 0.000 0.780 252 K CB -2.824 29.697 32.500 0.035 0.000 1.220 252 K HN 0.470 nan 8.250 nan 0.000 0.483 253 K N 0.429 120.903 120.400 0.123 0.000 2.426 253 K HA 0.350 4.300 4.320 -0.618 0.000 0.254 253 K C -1.295 175.354 176.600 0.082 0.000 0.936 253 K CA -0.895 55.478 56.287 0.144 0.000 0.801 253 K CB 1.676 34.337 32.500 0.267 0.000 1.139 253 K HN 0.316 nan 8.250 nan 0.000 0.424 254 D N 4.247 124.634 120.400 -0.022 0.000 2.393 254 D HA 0.070 4.339 4.640 -0.618 0.000 0.232 254 D C 0.911 177.047 176.300 -0.272 0.000 1.192 254 D CA -0.467 53.481 54.000 -0.087 0.000 0.882 254 D CB 0.582 41.365 40.800 -0.028 0.000 1.038 254 D HN 0.599 nan 8.370 nan 0.000 0.499 255 I N 0.920 121.196 120.570 -0.491 0.000 3.444 255 I HA -0.005 3.795 4.170 -0.618 0.000 0.287 255 I C 1.564 177.529 176.117 -0.254 0.000 1.302 255 I CA 0.024 60.911 61.300 -0.687 0.000 1.368 255 I CB 0.062 37.475 38.000 -0.979 0.000 1.048 255 I HN 0.126 nan 8.210 nan 0.000 0.487 256 S N 1.220 116.827 115.700 -0.154 0.000 2.419 256 S HA -0.138 3.961 4.470 -0.618 0.000 0.233 256 S C 1.844 176.429 174.600 -0.024 0.000 1.016 256 S CA 1.393 59.550 58.200 -0.071 0.000 0.974 256 S CB -0.160 63.014 63.200 -0.044 0.000 0.786 256 S HN 0.626 nan 8.310 nan 0.000 0.492 257 Q N 0.837 120.636 119.800 -0.001 0.000 2.282 257 Q HA 0.249 4.219 4.340 -0.618 0.000 0.206 257 Q C 0.110 176.141 176.000 0.051 0.000 0.878 257 Q CA -0.029 55.791 55.803 0.028 0.000 0.944 257 Q CB -0.299 28.461 28.738 0.036 0.000 1.100 257 Q HN 0.464 nan 8.270 nan 0.000 0.509 258 N N 1.833 120.578 118.700 0.075 0.000 2.439 258 N HA 0.035 4.405 4.740 -0.618 0.000 0.243 258 N C 0.458 175.999 175.510 0.051 0.000 1.088 258 N CA 0.138 53.242 53.050 0.091 0.000 0.940 258 N CB 0.702 39.307 38.487 0.196 0.000 1.180 258 N HN -0.002 nan 8.380 nan 0.000 0.505 259 K N 2.439 122.865 120.400 0.044 0.000 2.103 259 K HA -0.174 3.776 4.320 -0.618 0.000 0.207 259 K C 1.818 178.443 176.600 0.042 0.000 1.048 259 K CA 1.145 57.459 56.287 0.044 0.000 0.930 259 K CB 0.206 32.737 32.500 0.052 0.000 0.716 259 K HN 0.471 nan 8.250 nan 0.000 0.444 260 R N 0.889 121.412 120.500 0.038 0.000 2.075 260 R HA -0.091 3.878 4.340 -0.618 0.000 0.232 260 R C 2.235 178.548 176.300 0.021 0.000 1.126 260 R CA 1.338 57.457 56.100 0.032 0.000 0.963 260 R CB -0.236 30.078 30.300 0.024 0.000 0.858 260 R HN 0.172 nan 8.270 nan 0.000 0.435 261 A N 0.443 123.275 122.820 0.020 0.000 1.883 261 A HA -0.131 3.818 4.320 -0.618 0.000 0.217 261 A C 2.279 179.842 177.584 -0.035 0.000 1.186 261 A CA 1.828 53.861 52.037 -0.007 0.000 0.624 261 A CB -0.746 18.266 19.000 0.019 0.000 0.822 261 A HN 0.235 nan 8.150 nan 0.000 0.444 262 V N -0.238 119.664 119.914 -0.021 0.000 2.343 262 V HA -0.225 3.525 4.120 -0.618 0.000 0.247 262 V C 2.688 178.791 176.094 0.016 0.000 1.051 262 V CA 2.364 64.657 62.300 -0.012 0.000 1.036 262 V CB -0.797 31.028 31.823 0.003 0.000 0.654 262 V HN 0.573 nan 8.190 nan 0.000 0.451 263 R N 0.376 120.892 120.500 0.026 0.000 2.092 263 R HA -0.054 3.915 4.340 -0.618 0.000 0.231 263 R C 2.377 178.690 176.300 0.021 0.000 1.119 263 R CA 1.489 57.610 56.100 0.034 0.000 0.970 263 R CB -0.429 29.899 30.300 0.046 0.000 0.864 263 R HN 0.452 nan 8.270 nan 0.000 0.440 264 R N -0.439 120.068 120.500 0.012 0.000 2.092 264 R HA -0.086 3.884 4.340 -0.618 0.000 0.231 264 R C 2.046 178.351 176.300 0.007 0.000 1.119 264 R CA 1.241 57.344 56.100 0.006 0.000 0.970 264 R CB -0.529 29.773 30.300 0.003 0.000 0.864 264 R HN 0.139 nan 8.270 nan 0.000 0.440 265 L N 1.330 122.556 121.223 0.005 0.000 2.046 265 L HA -0.142 3.827 4.340 -0.618 0.000 0.208 265 L C 2.383 179.291 176.870 0.064 0.000 1.077 265 L CA 1.726 56.581 54.840 0.026 0.000 0.747 265 L CB -0.475 41.587 42.059 0.004 0.000 0.896 265 L HN 0.011 nan 8.230 nan 0.000 0.432 266 R N -1.271 119.265 120.500 0.059 0.000 2.073 266 R HA -0.164 3.805 4.340 -0.618 0.000 0.234 266 R C 2.032 178.364 176.300 0.053 0.000 1.134 266 R CA 2.034 58.178 56.100 0.074 0.000 0.952 266 R CB -0.470 29.867 30.300 0.062 0.000 0.850 266 R HN 0.410 nan 8.270 nan 0.000 0.433 267 T N 0.642 115.210 114.554 0.024 0.000 2.720 267 T HA -0.168 3.811 4.350 -0.618 0.000 0.268 267 T C 1.795 176.497 174.700 0.005 0.000 1.037 267 T CA 1.536 63.638 62.100 0.004 0.000 1.144 267 T CB -0.323 68.537 68.868 -0.015 0.000 0.864 267 T HN 0.494 nan 8.240 nan 0.000 0.444 268 A N 0.379 123.202 122.820 0.005 0.000 1.930 268 A HA -0.100 3.849 4.320 -0.618 0.000 0.217 268 A C 2.708 180.297 177.584 0.008 0.000 1.175 268 A CA 1.412 53.441 52.037 -0.014 0.000 0.627 268 A CB -1.234 17.747 19.000 -0.032 0.000 0.815 268 A HN 0.635 nan 8.150 nan 0.000 0.443 269 C N -0.943 118.397 119.300 0.066 0.000 2.429 269 C HA -0.075 4.014 4.460 -0.618 0.000 0.277 269 C C 2.642 177.672 174.990 0.066 0.000 1.262 269 C CA 1.160 60.254 59.018 0.127 0.000 1.733 269 C CB -1.106 26.765 27.740 0.217 0.000 2.010 269 C HN 0.762 nan 8.230 nan 0.000 0.483 270 E N 0.727 120.960 120.200 0.056 0.000 2.085 270 E HA -0.260 3.719 4.350 -0.618 0.000 0.194 270 E C 2.427 179.026 176.600 -0.002 0.000 0.994 270 E CA 1.101 57.525 56.400 0.039 0.000 0.801 270 E CB -0.204 29.526 29.700 0.050 0.000 0.743 270 E HN 0.555 nan 8.360 nan 0.000 0.453 271 R N 0.006 120.500 120.500 -0.011 0.000 2.081 271 R HA -0.134 3.835 4.340 -0.618 0.000 0.235 271 R C 2.236 178.507 176.300 -0.048 0.000 1.131 271 R CA 1.351 57.434 56.100 -0.030 0.000 0.960 271 R CB -0.273 30.007 30.300 -0.033 0.000 0.856 271 R HN 0.180 nan 8.270 nan 0.000 0.436 272 A N 1.496 124.288 122.820 -0.047 0.000 1.877 272 A HA -0.207 3.742 4.320 -0.618 0.000 0.216 272 A C 2.093 179.597 177.584 -0.134 0.000 1.186 272 A CA 1.662 53.662 52.037 -0.062 0.000 0.620 272 A CB -0.593 18.397 19.000 -0.017 0.000 0.822 272 A HN 0.431 nan 8.150 nan 0.000 0.443 273 K N -0.286 120.000 120.400 -0.191 0.000 2.044 273 K HA -0.229 3.721 4.320 -0.618 0.000 0.210 273 K C 2.251 178.720 176.600 -0.218 0.000 1.049 273 K CA 1.775 57.835 56.287 -0.378 0.000 0.927 273 K CB -0.251 32.082 32.500 -0.278 0.000 0.713 273 K HN 0.456 nan 8.250 nan 0.000 0.443 274 R N -0.219 120.217 120.500 -0.106 0.000 2.081 274 R HA -0.083 3.886 4.340 -0.618 0.000 0.235 274 R C 2.394 178.657 176.300 -0.061 0.000 1.131 274 R CA 1.886 57.947 56.100 -0.064 0.000 0.960 274 R CB -0.496 29.773 30.300 -0.051 0.000 0.856 274 R HN 0.310 nan 8.270 nan 0.000 0.436 275 T N 1.841 116.355 114.554 -0.067 0.000 2.720 275 T HA -0.086 3.893 4.350 -0.618 0.000 0.268 275 T C 1.783 176.455 174.700 -0.047 0.000 1.037 275 T CA 1.000 63.069 62.100 -0.050 0.000 1.144 275 T CB -0.129 68.711 68.868 -0.046 0.000 0.864 275 T HN 0.166 nan 8.240 nan 0.000 0.444 276 L N 1.035 122.211 121.223 -0.078 0.000 2.450 276 L HA -0.038 3.932 4.340 -0.618 0.000 0.224 276 L C 2.519 179.384 176.870 -0.008 0.000 1.149 276 L CA 0.540 55.348 54.840 -0.052 0.000 0.816 276 L CB -0.483 41.503 42.059 -0.123 0.000 0.932 276 L HN 0.225 nan 8.230 nan 0.000 0.449 277 S N -0.741 114.949 115.700 -0.017 0.000 2.461 277 S HA -0.079 4.020 4.470 -0.618 0.000 0.228 277 S C 1.928 176.528 174.600 -0.001 0.000 1.005 277 S CA 1.271 59.473 58.200 0.003 0.000 0.942 277 S CB 0.076 63.275 63.200 -0.000 0.000 0.776 277 S HN 0.628 nan 8.310 nan 0.000 0.514 278 S N -0.869 114.828 115.700 -0.006 0.000 2.578 278 S HA 0.385 4.485 4.470 -0.618 0.000 0.228 278 S C 0.372 174.972 174.600 -0.001 0.000 1.022 278 S CA -0.503 57.695 58.200 -0.004 0.000 0.967 278 S CB 0.540 63.735 63.200 -0.007 0.000 0.914 278 S HN 0.099 nan 8.310 nan 0.000 0.515 279 S N 1.325 117.025 115.700 -0.001 0.000 2.570 279 S HA 0.508 4.607 4.470 -0.618 0.000 0.286 279 S C 0.626 175.233 174.600 0.012 0.000 1.099 279 S CA -0.283 57.919 58.200 0.003 0.000 0.913 279 S CB 1.918 65.117 63.200 -0.001 0.000 1.085 279 S HN 0.463 nan 8.310 nan 0.000 0.480 280 T N -0.941 113.623 114.554 0.017 0.000 3.129 280 T HA 0.125 4.105 4.350 -0.618 0.000 0.251 280 T C 0.283 175.003 174.700 0.032 0.000 1.117 280 T CA 0.136 62.252 62.100 0.027 0.000 1.034 280 T CB -0.236 68.646 68.868 0.025 0.000 0.968 280 T HN 0.614 nan 8.240 nan 0.000 0.526 281 Q N 0.268 120.082 119.800 0.024 0.000 2.534 281 Q HA 0.753 4.722 4.340 -0.618 0.000 0.290 281 Q C -2.034 173.974 176.000 0.013 0.000 0.991 281 Q CA -1.300 54.520 55.803 0.028 0.000 0.783 281 Q CB 1.680 30.436 28.738 0.030 0.000 1.470 281 Q HN 0.226 nan 8.270 nan 0.000 0.406 282 A N 1.645 124.475 122.820 0.017 0.000 2.520 282 A HA 0.694 4.643 4.320 -0.618 0.000 0.298 282 A C -1.319 176.261 177.584 -0.006 0.000 1.051 282 A CA -0.813 51.222 52.037 -0.004 0.000 0.690 282 A CB 1.385 20.374 19.000 -0.018 0.000 1.281 282 A HN 0.644 nan 8.150 nan 0.000 0.402 283 N N 1.362 120.039 118.700 -0.039 0.000 2.430 283 N HA 0.491 4.860 4.740 -0.618 0.000 0.292 283 N C -1.099 174.324 175.510 -0.146 0.000 1.051 283 N CA -0.222 52.780 53.050 -0.079 0.000 0.917 283 N CB 1.693 40.141 38.487 -0.065 0.000 1.164 283 N HN 0.577 nan 8.380 nan 0.000 0.484 284 L N 1.723 122.804 121.223 -0.238 0.000 2.307 284 L HA 0.401 4.370 4.340 -0.618 0.000 0.284 284 L C -0.071 176.522 176.870 -0.460 0.000 1.023 284 L CA -0.376 54.268 54.840 -0.327 0.000 0.810 284 L CB 1.143 42.925 42.059 -0.462 0.000 1.231 284 L HN 0.408 nan 8.230 nan 0.000 0.423 285 E N 5.461 125.367 120.200 -0.489 0.000 2.409 285 E HA 0.396 4.375 4.350 -0.618 0.000 0.259 285 E C -1.076 175.243 176.600 -0.469 0.000 0.932 285 E CA -0.185 55.678 56.400 -0.895 0.000 0.809 285 E CB 2.108 31.148 29.700 -1.099 0.000 1.341 285 E HN 0.448 nan 8.360 nan 0.000 0.405 286 I N 2.581 123.009 120.570 -0.236 0.000 2.405 286 I HA 0.193 3.992 4.170 -0.618 0.000 0.280 286 I C -0.411 175.777 176.117 0.118 0.000 1.027 286 I CA -0.899 60.397 61.300 -0.006 0.000 1.161 286 I CB 0.886 38.942 38.000 0.094 0.000 1.300 286 I HN 0.304 nan 8.210 nan 0.000 0.463 287 D N 4.640 125.109 120.400 0.116 0.000 2.450 287 D HA -0.052 4.218 4.640 -0.618 0.000 0.247 287 D C 0.872 177.251 176.300 0.130 0.000 1.162 287 D CA 0.800 54.905 54.000 0.175 0.000 0.879 287 D CB 0.876 41.758 40.800 0.136 0.000 1.163 287 D HN 0.594 nan 8.370 nan 0.000 0.472 288 S N 1.516 117.305 115.700 0.147 0.000 3.711 288 S HA -0.220 3.879 4.470 -0.618 0.000 0.374 288 S C 0.968 175.622 174.600 0.091 0.000 0.969 288 S CA 0.086 58.349 58.200 0.105 0.000 1.198 288 S CB -1.048 62.190 63.200 0.064 0.000 0.903 288 S HN 0.484 nan 8.310 nan 0.000 0.493 289 L N 1.228 122.527 121.223 0.128 0.000 2.083 289 L HA 0.304 4.273 4.340 -0.618 0.000 0.209 289 L C 0.419 177.327 176.870 0.063 0.000 1.083 289 L CA 2.141 57.021 54.840 0.067 0.000 0.752 289 L CB -0.005 42.075 42.059 0.035 0.000 0.899 289 L HN 0.766 nan 8.230 nan 0.000 0.433 290 Y N -0.038 120.218 120.300 -0.073 0.000 2.275 290 Y HA 0.270 4.449 4.550 -0.618 0.000 0.319 290 Y C -0.449 175.454 175.900 0.005 0.000 1.204 290 Y CA -1.175 56.865 58.100 -0.100 0.000 1.136 290 Y CB 0.394 38.667 38.460 -0.312 0.000 1.228 290 Y HN 0.325 nan 8.280 nan 0.000 0.413 291 E N 3.837 123.917 120.200 -0.201 0.000 2.320 291 E HA -0.239 3.740 4.350 -0.618 0.000 0.234 291 E C 1.046 177.645 176.600 -0.002 0.000 1.183 291 E CA 0.964 57.292 56.400 -0.120 0.000 0.713 291 E CB -1.333 28.307 29.700 -0.100 0.000 1.226 291 E HN 1.371 nan 8.360 nan 0.000 0.382 292 G N -0.056 108.750 108.800 0.010 0.000 2.175 292 G HA2 -0.344 3.246 3.960 -0.618 0.000 0.265 292 G HA3 -0.344 3.246 3.960 -0.618 0.000 0.265 292 G C 0.341 175.281 174.900 0.067 0.000 0.979 292 G CA 0.544 45.665 45.100 0.035 0.000 0.663 292 G HN 0.482 nan 8.290 nan 0.000 0.533 293 I N 1.889 122.520 120.570 0.103 0.000 2.337 293 I HA 0.205 4.004 4.170 -0.618 0.000 0.291 293 I C -0.066 176.176 176.117 0.208 0.000 1.046 293 I CA -0.849 60.522 61.300 0.119 0.000 1.324 293 I CB 0.572 38.621 38.000 0.082 0.000 1.409 293 I HN -0.049 nan 8.210 nan 0.000 0.494 294 D N 5.832 126.357 120.400 0.208 0.000 2.423 294 D HA 0.042 4.312 4.640 -0.618 0.000 0.238 294 D C -0.611 175.977 176.300 0.479 0.000 1.142 294 D CA 0.455 54.649 54.000 0.324 0.000 0.884 294 D CB 0.905 41.865 40.800 0.266 0.000 1.199 294 D HN 0.227 nan 8.370 nan 0.000 0.438 295 F N 3.047 123.192 119.950 0.326 0.000 2.434 295 F HA 0.250 4.406 4.527 -0.618 0.000 0.367 295 F C -1.560 174.354 175.800 0.189 0.000 1.093 295 F CA -0.872 57.298 58.000 0.282 0.000 1.085 295 F CB 0.223 39.365 39.000 0.236 0.000 1.322 295 F HN 0.107 nan 8.300 nan 0.000 0.452 296 Y N 3.699 123.861 120.300 -0.229 0.000 2.328 296 Y HA 0.603 4.783 4.550 -0.617 0.000 0.337 296 Y C 0.511 176.155 175.900 -0.427 0.000 0.966 296 Y CA -0.517 57.422 58.100 -0.269 0.000 1.136 296 Y CB 1.870 40.264 38.460 -0.111 0.000 1.170 296 Y HN 0.592 nan 8.280 nan 0.000 0.470 297 T N 1.174 115.485 114.554 -0.405 0.000 2.648 297 T HA 0.751 4.730 4.350 -0.618 0.000 0.304 297 T C -1.273 173.314 174.700 -0.188 0.000 1.312 297 T CA -0.400 61.499 62.100 -0.335 0.000 1.023 297 T CB 0.921 69.456 68.868 -0.556 0.000 1.612 297 T HN 0.590 nan 8.240 nan 0.000 0.487 298 S N 0.302 115.984 115.700 -0.030 0.000 2.638 298 S HA 0.865 4.965 4.470 -0.618 0.000 0.274 298 S C -1.642 173.089 174.600 0.218 0.000 1.157 298 S CA -0.778 57.455 58.200 0.055 0.000 0.826 298 S CB 1.721 64.945 63.200 0.040 0.000 1.139 298 S HN 0.994 nan 8.310 nan 0.000 0.474 299 I N 1.251 121.938 120.570 0.195 0.000 2.722 299 I HA 0.585 4.384 4.170 -0.618 0.000 0.292 299 I C -0.380 175.813 176.117 0.126 0.000 1.267 299 I CA 0.072 61.510 61.300 0.230 0.000 1.036 299 I CB 2.281 40.493 38.000 0.352 0.000 1.281 299 I HN 1.081 nan 8.210 nan 0.000 0.423 300 T N 3.181 117.798 114.554 0.104 0.000 2.918 300 T HA 0.398 4.377 4.350 -0.618 0.000 0.283 300 T C 1.068 175.832 174.700 0.107 0.000 1.001 300 T CA -0.417 61.731 62.100 0.081 0.000 1.041 300 T CB 1.533 70.438 68.868 0.062 0.000 1.028 300 T HN 0.821 nan 8.240 nan 0.000 0.511 301 R N 0.836 121.397 120.500 0.102 0.000 2.091 301 R HA -0.094 3.875 4.340 -0.618 0.000 0.238 301 R C 2.408 178.806 176.300 0.163 0.000 1.136 301 R CA 1.605 57.800 56.100 0.159 0.000 0.959 301 R CB -1.029 29.339 30.300 0.114 0.000 0.856 301 R HN 0.828 nan 8.270 nan 0.000 0.437 302 A N 0.911 123.782 122.820 0.085 0.000 1.933 302 A HA -0.190 3.759 4.320 -0.618 0.000 0.218 302 A C 2.179 179.772 177.584 0.016 0.000 1.175 302 A CA 1.560 53.624 52.037 0.044 0.000 0.628 302 A CB -0.484 18.530 19.000 0.024 0.000 0.814 302 A HN 0.385 nan 8.150 nan 0.000 0.444 303 R N -1.250 119.263 120.500 0.022 0.000 2.075 303 R HA -0.102 3.867 4.340 -0.618 0.000 0.232 303 R C 1.824 178.087 176.300 -0.061 0.000 1.126 303 R CA 1.760 57.834 56.100 -0.043 0.000 0.963 303 R CB -0.717 29.550 30.300 -0.055 0.000 0.858 303 R HN 0.470 nan 8.270 nan 0.000 0.435 304 F N 1.787 121.670 119.950 -0.112 0.000 2.095 304 F HA -0.181 3.975 4.527 -0.619 0.000 0.298 304 F C 1.604 177.348 175.800 -0.092 0.000 1.104 304 F CA 2.089 60.029 58.000 -0.099 0.000 1.232 304 F CB -0.382 38.612 39.000 -0.009 0.000 0.987 304 F HN 0.146 nan 8.300 nan 0.000 0.475 305 E N -0.339 119.723 120.200 -0.230 0.000 2.085 305 E HA -0.280 3.699 4.350 -0.618 0.000 0.194 305 E C 2.074 178.488 176.600 -0.310 0.000 0.994 305 E CA 1.419 57.665 56.400 -0.256 0.000 0.801 305 E CB -0.285 29.401 29.700 -0.024 0.000 0.743 305 E HN 0.421 nan 8.360 nan 0.000 0.453 306 E N 1.223 121.294 120.200 -0.216 0.000 2.051 306 E HA -0.160 3.819 4.350 -0.618 0.000 0.192 306 E C 1.938 178.376 176.600 -0.270 0.000 0.991 306 E CA 1.020 57.300 56.400 -0.201 0.000 0.799 306 E CB -0.281 29.337 29.700 -0.136 0.000 0.748 306 E HN 0.206 nan 8.360 nan 0.000 0.449 307 L N -0.524 120.515 121.223 -0.307 0.000 2.127 307 L HA -0.204 3.765 4.340 -0.618 0.000 0.211 307 L C 1.813 178.460 176.870 -0.372 0.000 1.089 307 L CA 1.043 55.707 54.840 -0.295 0.000 0.757 307 L CB -0.168 41.731 42.059 -0.266 0.000 0.899 307 L HN 0.308 nan 8.230 nan 0.000 0.434 308 C N -1.067 117.842 119.300 -0.651 0.000 2.884 308 C HA 0.369 4.458 4.460 -0.618 0.000 0.287 308 C C 2.610 177.052 174.990 -0.914 0.000 1.310 308 C CA -0.332 58.130 59.018 -0.927 0.000 1.725 308 C CB -0.825 25.828 27.740 -1.811 0.000 2.060 308 C HN 0.506 nan 8.230 nan 0.000 0.618 309 A N 2.626 125.125 122.820 -0.535 0.000 1.908 309 A HA -0.243 3.706 4.320 -0.618 0.000 0.218 309 A C 2.076 179.533 177.584 -0.212 0.000 1.181 309 A CA 2.420 54.266 52.037 -0.318 0.000 0.627 309 A CB -0.489 18.401 19.000 -0.182 0.000 0.818 309 A HN 0.702 nan 8.150 nan 0.000 0.445 310 D N 0.435 120.724 120.400 -0.185 0.000 2.117 310 D HA -0.172 4.098 4.640 -0.618 0.000 0.197 310 D C 1.914 178.167 176.300 -0.078 0.000 0.987 310 D CA 1.434 55.373 54.000 -0.101 0.000 0.829 310 D CB -0.727 40.027 40.800 -0.078 0.000 0.961 310 D HN 0.501 nan 8.370 nan 0.000 0.460 311 L N -0.821 120.321 121.223 -0.135 0.000 2.056 311 L HA -0.106 3.864 4.340 -0.618 0.000 0.207 311 L C 2.724 179.636 176.870 0.070 0.000 1.078 311 L CA 0.783 55.612 54.840 -0.019 0.000 0.749 311 L CB -0.476 41.620 42.059 0.062 0.000 0.901 311 L HN -0.109 nan 8.230 nan 0.000 0.433 312 F N 0.414 120.283 119.950 -0.136 0.000 2.102 312 F HA -0.166 3.991 4.527 -0.616 0.000 0.298 312 F C 2.817 178.559 175.800 -0.097 0.000 1.105 312 F CA 1.277 59.175 58.000 -0.171 0.000 1.239 312 F CB -1.034 37.810 39.000 -0.260 0.000 0.991 312 F HN 0.042 nan 8.300 nan 0.000 0.474 313 R N 0.566 121.129 120.500 0.105 0.000 2.120 313 R HA -0.084 3.885 4.340 -0.618 0.000 0.234 313 R C 2.337 178.662 176.300 0.042 0.000 1.123 313 R CA 1.399 57.530 56.100 0.052 0.000 0.975 313 R CB -0.856 29.457 30.300 0.022 0.000 0.866 313 R HN 0.322 nan 8.270 nan 0.000 0.446 314 G N -0.150 108.675 108.800 0.042 0.000 2.498 314 G HA2 -0.253 3.336 3.960 -0.618 0.000 0.219 314 G HA3 -0.253 3.336 3.960 -0.618 0.000 0.219 314 G C 1.376 176.318 174.900 0.070 0.000 1.119 314 G CA 1.053 46.182 45.100 0.049 0.000 0.766 314 G HN 0.567 nan 8.290 nan 0.000 0.552 315 T N -0.581 113.995 114.554 0.037 0.000 3.007 315 T HA 0.057 4.036 4.350 -0.618 0.000 0.270 315 T C 2.247 177.093 174.700 0.243 0.000 1.107 315 T CA 0.614 62.725 62.100 0.019 0.000 1.118 315 T CB -0.195 68.541 68.868 -0.221 0.000 0.889 315 T HN 0.237 nan 8.240 nan 0.000 0.506 316 L N 0.149 121.425 121.223 0.089 0.000 2.313 316 L HA 0.114 4.083 4.340 -0.618 0.000 0.214 316 L C 2.757 179.587 176.870 -0.066 0.000 1.119 316 L CA 0.927 55.717 54.840 -0.083 0.000 0.809 316 L CB -0.486 41.439 42.059 -0.223 0.000 0.933 316 L HN 0.312 nan 8.230 nan 0.000 0.449 317 E N 0.454 120.676 120.200 0.038 0.000 2.047 317 E HA -0.176 3.803 4.350 -0.618 0.000 0.191 317 E C -0.640 175.996 176.600 0.059 0.000 0.987 317 E CA 1.099 57.526 56.400 0.043 0.000 0.799 317 E CB -0.805 28.929 29.700 0.056 0.000 0.752 317 E HN 0.403 nan 8.360 nan 0.000 0.449 318 P HA -0.113 nan 4.420 nan 0.000 0.220 318 P C 1.256 178.581 177.300 0.042 0.000 1.148 318 P CA 0.834 63.971 63.100 0.061 0.000 0.803 318 P CB 0.140 31.864 31.700 0.041 0.000 0.782 319 V N 0.361 120.323 119.914 0.081 0.000 2.307 319 V HA -0.227 3.523 4.120 -0.618 0.000 0.245 319 V C 2.381 178.502 176.094 0.047 0.000 1.045 319 V CA 1.750 64.095 62.300 0.075 0.000 1.024 319 V CB -1.023 30.802 31.823 0.004 0.000 0.651 319 V HN 0.171 nan 8.190 nan 0.000 0.449 320 E N 0.193 120.392 120.200 -0.001 0.000 2.085 320 E HA -0.294 3.685 4.350 -0.618 0.000 0.194 320 E C 2.263 178.901 176.600 0.063 0.000 0.994 320 E CA 1.571 58.014 56.400 0.072 0.000 0.801 320 E CB -0.179 29.562 29.700 0.068 0.000 0.743 320 E HN 0.561 nan 8.360 nan 0.000 0.453 321 K N 0.766 121.192 120.400 0.043 0.000 2.026 321 K HA -0.126 3.823 4.320 -0.618 0.000 0.208 321 K C 2.183 178.803 176.600 0.034 0.000 1.048 321 K CA 1.216 57.523 56.287 0.033 0.000 0.929 321 K CB -0.118 32.395 32.500 0.021 0.000 0.713 321 K HN 0.052 nan 8.250 nan 0.000 0.439 322 A N 1.383 124.225 122.820 0.037 0.000 1.883 322 A HA -0.159 3.790 4.320 -0.618 0.000 0.217 322 A C 2.146 179.767 177.584 0.061 0.000 1.186 322 A CA 1.499 53.562 52.037 0.042 0.000 0.624 322 A CB -0.724 18.303 19.000 0.045 0.000 0.822 322 A HN 0.340 nan 8.150 nan 0.000 0.444 323 L N -1.174 120.100 121.223 0.085 0.000 2.012 323 L HA -0.224 3.745 4.340 -0.618 0.000 0.210 323 L C 2.928 179.829 176.870 0.053 0.000 1.073 323 L CA 1.635 56.527 54.840 0.087 0.000 0.748 323 L CB -0.494 41.639 42.059 0.123 0.000 0.891 323 L HN 0.367 nan 8.230 nan 0.000 0.431 324 R N -0.108 120.420 120.500 0.047 0.000 2.083 324 R HA -0.177 3.793 4.340 -0.618 0.000 0.237 324 R C 1.924 178.239 176.300 0.025 0.000 1.137 324 R CA 1.755 57.874 56.100 0.031 0.000 0.951 324 R CB -0.440 29.878 30.300 0.029 0.000 0.851 324 R HN 0.387 nan 8.270 nan 0.000 0.434 325 D N 0.245 120.662 120.400 0.027 0.000 2.178 325 D HA -0.097 4.173 4.640 -0.618 0.000 0.201 325 D C 1.444 177.759 176.300 0.024 0.000 0.980 325 D CA 1.277 55.291 54.000 0.024 0.000 0.842 325 D CB -0.083 40.731 40.800 0.024 0.000 0.948 325 D HN 0.244 nan 8.370 nan 0.000 0.472 326 A N 0.267 123.103 122.820 0.027 0.000 2.238 326 A HA -0.011 3.938 4.320 -0.618 0.000 0.208 326 A C 0.597 178.182 177.584 0.001 0.000 1.177 326 A CA 0.073 52.123 52.037 0.020 0.000 0.804 326 A CB -0.366 18.650 19.000 0.028 0.000 0.823 326 A HN 0.178 nan 8.150 nan 0.000 0.482 327 K N -1.289 119.113 120.400 0.004 0.000 3.278 327 K HA -0.182 3.768 4.320 -0.618 0.000 0.270 327 K C -0.576 176.009 176.600 -0.024 0.000 0.955 327 K CA 1.051 57.335 56.287 -0.005 0.000 0.723 327 K CB -1.613 30.885 32.500 -0.004 0.000 1.382 327 K HN 0.624 nan 8.250 nan 0.000 0.461 328 M N -0.276 119.313 119.600 -0.020 0.000 2.464 328 M HA 0.119 4.228 4.480 -0.618 0.000 0.308 328 M C -0.256 176.042 176.300 -0.003 0.000 1.127 328 M CA -0.740 54.536 55.300 -0.039 0.000 0.913 328 M CB 2.236 34.799 32.600 -0.061 0.000 1.689 328 M HN 0.112 nan 8.290 nan 0.000 0.445 329 D N 0.765 121.158 120.400 -0.011 0.000 2.313 329 D HA 0.202 4.471 4.640 -0.618 0.000 0.247 329 D C 0.920 177.242 176.300 0.038 0.000 1.094 329 D CA -0.179 53.822 54.000 0.002 0.000 0.925 329 D CB 1.454 42.244 40.800 -0.017 0.000 1.188 329 D HN 0.694 nan 8.370 nan 0.000 0.430 330 K N 0.876 121.303 120.400 0.046 0.000 2.077 330 K HA -0.261 3.688 4.320 -0.618 0.000 0.213 330 K C 2.329 179.027 176.600 0.165 0.000 1.051 330 K CA 1.750 58.121 56.287 0.139 0.000 0.929 330 K CB -0.355 32.107 32.500 -0.063 0.000 0.715 330 K HN 0.493 nan 8.250 nan 0.000 0.451 331 A N 1.137 123.988 122.820 0.053 0.000 2.070 331 A HA -0.152 3.797 4.320 -0.618 0.000 0.220 331 A C 2.034 179.605 177.584 -0.022 0.000 1.159 331 A CA 1.564 53.614 52.037 0.021 0.000 0.656 331 A CB -0.263 18.729 19.000 -0.012 0.000 0.800 331 A HN 0.129 nan 8.150 nan 0.000 0.453 332 K N -0.409 119.976 120.400 -0.026 0.000 2.432 332 K HA 0.141 4.090 4.320 -0.618 0.000 0.196 332 K C 0.532 177.085 176.600 -0.079 0.000 1.038 332 K CA 0.013 56.253 56.287 -0.078 0.000 0.986 332 K CB -0.598 31.850 32.500 -0.088 0.000 0.782 332 K HN 0.477 nan 8.250 nan 0.000 0.485 333 I N 2.521 123.091 120.570 0.001 0.000 2.587 333 I HA 0.078 3.877 4.170 -0.618 0.000 0.284 333 I C 1.287 177.378 176.117 -0.043 0.000 1.134 333 I CA 0.552 61.878 61.300 0.044 0.000 1.410 333 I CB 0.308 38.344 38.000 0.061 0.000 1.392 333 I HN 0.314 nan 8.210 nan 0.000 0.545 334 H N 3.535 122.644 119.070 0.065 0.000 2.363 334 H HA 0.090 4.276 4.556 -0.618 0.000 0.301 334 H C -0.136 175.166 175.328 -0.043 0.000 1.074 334 H CA 1.179 57.233 56.048 0.010 0.000 1.354 334 H CB 0.349 30.108 29.762 -0.006 0.000 1.397 334 H HN 0.536 nan 8.280 nan 0.000 0.516 335 D N -0.183 120.250 120.400 0.056 0.000 2.934 335 D HA 0.300 4.569 4.640 -0.618 0.000 0.230 335 D C -0.733 175.492 176.300 -0.126 0.000 1.204 335 D CA -0.362 53.608 54.000 -0.051 0.000 0.873 335 D CB 2.854 43.632 40.800 -0.038 0.000 1.645 335 D HN 0.019 nan 8.370 nan 0.000 0.502 336 I N 1.387 121.824 120.570 -0.221 0.000 2.378 336 I HA 0.312 4.112 4.170 -0.618 0.000 0.291 336 I C -0.308 175.669 176.117 -0.232 0.000 0.992 336 I CA -0.878 60.264 61.300 -0.264 0.000 1.154 336 I CB 2.043 39.769 38.000 -0.456 0.000 1.315 336 I HN -0.054 nan 8.210 nan 0.000 0.448 337 V N 7.106 126.927 119.914 -0.156 0.000 2.448 337 V HA 0.401 4.151 4.120 -0.618 0.000 0.295 337 V C -0.014 176.068 176.094 -0.019 0.000 1.025 337 V CA -0.647 61.545 62.300 -0.181 0.000 0.859 337 V CB 1.850 33.593 31.823 -0.134 0.000 0.988 337 V HN 0.478 nan 8.190 nan 0.000 0.431 338 L N 5.523 126.737 121.223 -0.015 0.000 2.265 338 L HA 0.621 4.590 4.340 -0.618 0.000 0.288 338 L C -0.496 176.457 176.870 0.139 0.000 1.058 338 L CA -0.287 54.616 54.840 0.105 0.000 0.809 338 L CB 1.437 43.532 42.059 0.059 0.000 1.179 338 L HN 0.384 nan 8.230 nan 0.000 0.429 339 V N 1.659 121.682 119.914 0.181 0.000 2.962 339 V HA 0.906 4.656 4.120 -0.618 0.000 0.313 339 V C 0.156 176.337 176.094 0.145 0.000 1.099 339 V CA -0.507 61.878 62.300 0.142 0.000 0.971 339 V CB 1.867 33.759 31.823 0.115 0.000 1.028 339 V HN 0.963 nan 8.190 nan 0.000 0.430 340 G N 2.043 110.907 108.800 0.107 0.000 2.907 340 G HA2 0.197 3.786 3.960 -0.618 0.000 0.686 340 G HA3 0.197 3.786 3.960 -0.618 0.000 0.686 340 G C 0.642 175.596 174.900 0.092 0.000 1.115 340 G CA -0.082 45.079 45.100 0.102 0.000 0.760 340 G HN 1.450 nan 8.290 nan 0.000 0.620 341 G N 0.137 108.970 108.800 0.055 0.000 2.448 341 G HA2 0.049 3.639 3.960 -0.618 0.000 0.219 341 G HA3 0.049 3.639 3.960 -0.618 0.000 0.219 341 G C 1.961 176.902 174.900 0.069 0.000 1.127 341 G CA 1.904 47.017 45.100 0.021 0.000 0.766 341 G HN 1.338 nan 8.290 nan 0.000 0.552 342 S N 0.357 116.137 115.700 0.133 0.000 2.515 342 S HA -0.085 4.014 4.470 -0.618 0.000 0.231 342 S C 2.482 177.169 174.600 0.146 0.000 0.987 342 S CA 1.456 59.782 58.200 0.210 0.000 0.936 342 S CB -0.234 63.185 63.200 0.366 0.000 0.766 342 S HN 0.702 nan 8.310 nan 0.000 0.528 343 T N 0.069 114.706 114.554 0.137 0.000 3.160 343 T HA 0.109 4.088 4.350 -0.618 0.000 0.257 343 T C 1.373 176.095 174.700 0.036 0.000 1.147 343 T CA 0.148 62.316 62.100 0.113 0.000 1.064 343 T CB -0.220 68.758 68.868 0.183 0.000 0.949 343 T HN 0.319 nan 8.240 nan 0.000 0.526 344 R N 0.493 121.014 120.500 0.035 0.000 2.280 344 R HA 0.275 4.244 4.340 -0.618 0.000 0.207 344 R C 0.411 176.705 176.300 -0.010 0.000 1.043 344 R CA 0.223 56.329 56.100 0.010 0.000 1.006 344 R CB -0.381 29.925 30.300 0.011 0.000 0.885 344 R HN 0.458 nan 8.270 nan 0.000 0.467 345 I N 2.835 123.389 120.570 -0.027 0.000 2.517 345 I HA 0.003 3.802 4.170 -0.618 0.000 0.285 345 I C -1.469 174.572 176.117 -0.126 0.000 1.106 345 I CA -1.693 59.568 61.300 -0.066 0.000 1.402 345 I CB 0.997 38.899 38.000 -0.163 0.000 1.399 345 I HN -0.209 nan 8.210 nan 0.000 0.535 346 P HA -0.213 nan 4.420 nan 0.000 0.216 346 P C 1.508 178.732 177.300 -0.127 0.000 1.153 346 P CA 1.134 64.188 63.100 -0.076 0.000 0.858 346 P CB 0.191 31.872 31.700 -0.031 0.000 0.789 347 K N 0.033 120.328 120.400 -0.175 0.000 2.097 347 K HA -0.095 3.855 4.320 -0.618 0.000 0.206 347 K C 1.764 178.175 176.600 -0.315 0.000 1.049 347 K CA 1.410 57.569 56.287 -0.215 0.000 0.933 347 K CB -1.270 31.115 32.500 -0.192 0.000 0.717 347 K HN -0.093 nan 8.250 nan 0.000 0.442 348 V N 1.295 120.919 119.914 -0.484 0.000 2.343 348 V HA -0.269 3.480 4.120 -0.618 0.000 0.247 348 V C 2.389 178.326 176.094 -0.262 0.000 1.051 348 V CA 2.080 64.132 62.300 -0.413 0.000 1.036 348 V CB -0.565 31.011 31.823 -0.412 0.000 0.654 348 V HN 0.428 nan 8.190 nan 0.000 0.451 349 Q N -0.421 119.257 119.800 -0.202 0.000 2.084 349 Q HA -0.201 3.768 4.340 -0.618 0.000 0.202 349 Q C 2.538 178.464 176.000 -0.124 0.000 0.978 349 Q CA 1.534 57.243 55.803 -0.156 0.000 0.844 349 Q CB -0.251 28.424 28.738 -0.105 0.000 0.898 349 Q HN 0.579 nan 8.270 nan 0.000 0.426 350 R N 0.418 120.854 120.500 -0.106 0.000 2.073 350 R HA -0.119 3.851 4.340 -0.618 0.000 0.234 350 R C 2.403 178.670 176.300 -0.055 0.000 1.134 350 R CA 1.066 57.125 56.100 -0.067 0.000 0.952 350 R CB -0.496 29.770 30.300 -0.057 0.000 0.850 350 R HN 0.262 nan 8.270 nan 0.000 0.433 351 L N 0.483 121.658 121.223 -0.080 0.000 2.012 351 L HA -0.241 3.729 4.340 -0.618 0.000 0.210 351 L C 2.469 179.323 176.870 -0.026 0.000 1.073 351 L CA 1.000 55.810 54.840 -0.049 0.000 0.748 351 L CB -0.364 41.654 42.059 -0.069 0.000 0.891 351 L HN 0.176 nan 8.230 nan 0.000 0.431 352 L N -0.506 120.657 121.223 -0.101 0.000 2.044 352 L HA -0.222 3.748 4.340 -0.618 0.000 0.205 352 L C 2.575 179.536 176.870 0.153 0.000 1.075 352 L CA 1.663 56.470 54.840 -0.055 0.000 0.747 352 L CB -0.582 41.269 42.059 -0.348 0.000 0.903 352 L HN 0.260 nan 8.230 nan 0.000 0.435 353 Q N -0.735 119.098 119.800 0.055 0.000 2.061 353 Q HA -0.263 3.707 4.340 -0.618 0.000 0.204 353 Q C 1.720 177.780 176.000 0.101 0.000 0.984 353 Q CA 2.257 58.110 55.803 0.084 0.000 0.846 353 Q CB -0.070 28.675 28.738 0.011 0.000 0.902 353 Q HN 0.516 nan 8.270 nan 0.000 0.421 354 D N -0.620 119.815 120.400 0.058 0.000 2.123 354 D HA -0.186 4.084 4.640 -0.618 0.000 0.196 354 D C 1.538 177.854 176.300 0.027 0.000 0.992 354 D CA 1.115 55.135 54.000 0.034 0.000 0.833 354 D CB -0.486 40.326 40.800 0.020 0.000 0.954 354 D HN 0.379 nan 8.370 nan 0.000 0.455 355 Y N -0.071 120.184 120.300 -0.076 0.000 2.207 355 Y HA -0.189 3.991 4.550 -0.618 0.000 0.287 355 Y C 1.201 176.914 175.900 -0.312 0.000 1.156 355 Y CA 1.283 59.262 58.100 -0.202 0.000 1.182 355 Y CB -0.238 38.062 38.460 -0.267 0.000 0.979 355 Y HN -0.126 nan 8.280 nan 0.000 0.521 356 F N 1.380 121.345 119.950 0.024 0.000 2.713 356 F HA 0.193 4.351 4.527 -0.615 0.000 0.294 356 F C 0.425 176.184 175.800 -0.068 0.000 1.152 356 F CA -0.283 57.694 58.000 -0.038 0.000 1.385 356 F CB -0.628 38.392 39.000 0.033 0.000 0.981 356 F HN 0.033 nan 8.300 nan 0.000 0.514 357 N N 0.706 119.408 118.700 0.003 0.000 2.735 357 N HA -0.221 4.148 4.740 -0.618 0.000 0.248 357 N C 1.312 176.833 175.510 0.018 0.000 1.083 357 N CA 1.087 54.129 53.050 -0.014 0.000 0.703 357 N CB -1.389 37.075 38.487 -0.040 0.000 1.005 357 N HN 0.655 nan 8.380 nan 0.000 0.550 358 G N -0.686 108.137 108.800 0.038 0.000 2.157 358 G HA2 -0.369 3.220 3.960 -0.618 0.000 0.248 358 G HA3 -0.369 3.220 3.960 -0.618 0.000 0.248 358 G C 0.223 175.135 174.900 0.021 0.000 0.979 358 G CA 0.593 45.707 45.100 0.023 0.000 0.650 358 G HN 0.885 nan 8.290 nan 0.000 0.529 359 R N 0.287 120.810 120.500 0.038 0.000 2.707 359 R HA 0.511 4.480 4.340 -0.618 0.000 0.270 359 R C -0.809 175.479 176.300 -0.020 0.000 1.083 359 R CA -0.296 55.808 56.100 0.007 0.000 1.182 359 R CB 0.570 30.872 30.300 0.004 0.000 1.084 359 R HN 0.050 nan 8.270 nan 0.000 0.528 360 D N 1.156 121.533 120.400 -0.038 0.000 2.382 360 D HA 0.184 4.453 4.640 -0.618 0.000 0.245 360 D C -0.180 176.063 176.300 -0.094 0.000 1.120 360 D CA 0.041 54.009 54.000 -0.053 0.000 0.890 360 D CB 0.790 41.563 40.800 -0.045 0.000 1.201 360 D HN 0.317 nan 8.370 nan 0.000 0.433 361 L N 2.236 123.397 121.223 -0.102 0.000 2.317 361 L HA 0.295 4.264 4.340 -0.618 0.000 0.281 361 L C 0.580 177.353 176.870 -0.161 0.000 1.024 361 L CA -0.933 53.818 54.840 -0.148 0.000 0.810 361 L CB 1.062 43.042 42.059 -0.131 0.000 1.240 361 L HN 0.092 nan 8.230 nan 0.000 0.427 362 N N 3.727 122.271 118.700 -0.261 0.000 2.406 362 N HA 0.039 4.409 4.740 -0.618 0.000 0.265 362 N C 0.230 175.577 175.510 -0.271 0.000 1.203 362 N CA 0.173 52.975 53.050 -0.412 0.000 0.945 362 N CB 0.746 38.688 38.487 -0.909 0.000 1.165 362 N HN 0.638 nan 8.380 nan 0.000 0.485 363 K N -0.951 119.423 120.400 -0.043 0.000 2.586 363 K HA 0.080 4.030 4.320 -0.618 0.000 0.198 363 K C 0.844 177.520 176.600 0.126 0.000 1.170 363 K CA -0.290 56.038 56.287 0.069 0.000 1.069 363 K CB -0.052 32.454 32.500 0.010 0.000 0.944 363 K HN 0.203 nan 8.250 nan 0.000 0.572 364 S N 0.752 116.564 115.700 0.186 0.000 2.428 364 S HA 0.062 4.161 4.470 -0.618 0.000 0.230 364 S C 0.960 175.578 174.600 0.029 0.000 1.014 364 S CA 0.019 58.281 58.200 0.102 0.000 0.957 364 S CB -0.579 62.683 63.200 0.103 0.000 0.784 364 S HN 0.326 nan 8.310 nan 0.000 0.499 365 I N 3.258 123.826 120.570 -0.002 0.000 2.371 365 I HA 0.157 3.956 4.170 -0.618 0.000 0.290 365 I C -0.353 175.748 176.117 -0.026 0.000 1.028 365 I CA -0.703 60.497 61.300 -0.167 0.000 1.345 365 I CB 0.361 38.022 38.000 -0.566 0.000 1.407 365 I HN 0.081 nan 8.210 nan 0.000 0.501 366 N N 8.872 127.562 118.700 -0.016 0.000 2.301 366 N HA -0.063 4.307 4.740 -0.618 0.000 0.267 366 N C -1.686 173.839 175.510 0.025 0.000 1.304 366 N CA -0.653 52.404 53.050 0.011 0.000 0.851 366 N CB 0.388 38.881 38.487 0.009 0.000 1.070 366 N HN 0.353 nan 8.380 nan 0.000 0.483 367 P HA -0.115 nan 4.420 nan 0.000 0.220 367 P C 0.562 177.895 177.300 0.055 0.000 1.148 367 P CA 1.095 64.236 63.100 0.068 0.000 0.803 367 P CB 0.201 31.949 31.700 0.079 0.000 0.782 368 D N -0.956 119.462 120.400 0.030 0.000 2.363 368 D HA -0.098 4.172 4.640 -0.618 0.000 0.226 368 D C 1.145 177.462 176.300 0.029 0.000 1.020 368 D CA 0.689 54.701 54.000 0.019 0.000 0.892 368 D CB -0.643 40.140 40.800 -0.028 0.000 0.900 368 D HN 0.265 nan 8.370 nan 0.000 0.531 369 E N -0.333 119.888 120.200 0.035 0.000 2.490 369 E HA 0.295 4.275 4.350 -0.618 0.000 0.209 369 E C 1.836 178.481 176.600 0.074 0.000 0.971 369 E CA 0.255 56.687 56.400 0.052 0.000 0.988 369 E CB 0.487 30.223 29.700 0.060 0.000 1.029 369 E HN 0.255 nan 8.360 nan 0.000 0.496 370 A N 1.154 124.000 122.820 0.043 0.000 1.933 370 A HA -0.137 3.813 4.320 -0.618 0.000 0.218 370 A C 2.377 179.999 177.584 0.062 0.000 1.175 370 A CA 1.099 53.145 52.037 0.016 0.000 0.628 370 A CB -0.561 18.465 19.000 0.044 0.000 0.814 370 A HN 0.097 nan 8.150 nan 0.000 0.444 371 V N -0.172 119.774 119.914 0.053 0.000 2.261 371 V HA -0.253 3.497 4.120 -0.618 0.000 0.246 371 V C 3.080 179.196 176.094 0.036 0.000 1.047 371 V CA 1.997 64.316 62.300 0.031 0.000 1.015 371 V CB -1.286 30.540 31.823 0.004 0.000 0.642 371 V HN 0.614 nan 8.190 nan 0.000 0.446 372 A N -1.078 121.768 122.820 0.044 0.000 1.940 372 A HA -0.292 3.657 4.320 -0.618 0.000 0.219 372 A C 2.161 179.781 177.584 0.060 0.000 1.176 372 A CA 2.204 54.260 52.037 0.032 0.000 0.631 372 A CB -0.825 18.186 19.000 0.019 0.000 0.814 372 A HN 0.631 nan 8.150 nan 0.000 0.446 373 Y N 0.729 121.005 120.300 -0.040 0.000 2.097 373 Y HA -0.131 4.455 4.550 0.059 0.000 0.282 373 Y C 2.536 178.410 175.900 -0.043 0.000 1.152 373 Y CA 1.644 59.719 58.100 -0.041 0.000 1.136 373 Y CB -0.834 37.584 38.460 -0.070 0.000 0.975 373 Y HN 0.234 nan 8.280 nan 0.000 0.498 374 G N -0.647 108.293 108.800 0.233 0.000 2.408 374 G HA2 -0.222 3.367 3.960 -0.618 0.000 0.217 374 G HA3 -0.222 3.367 3.960 -0.618 0.000 0.217 374 G C 1.836 176.742 174.900 0.010 0.000 1.150 374 G CA 0.918 46.085 45.100 0.111 0.000 0.776 374 G HN 0.606 nan 8.290 nan 0.000 0.542 375 A N 1.193 124.010 122.820 -0.005 0.000 1.940 375 A HA 0.225 4.174 4.320 -0.618 0.000 0.219 375 A C 2.798 180.356 177.584 -0.045 0.000 1.176 375 A CA 2.297 54.312 52.037 -0.036 0.000 0.631 375 A CB -0.732 18.248 19.000 -0.033 0.000 0.814 375 A HN 0.753 nan 8.150 nan 0.000 0.446 376 A N -0.578 122.215 122.820 -0.046 0.000 1.898 376 A HA 0.032 3.981 4.320 -0.618 0.000 0.216 376 A C 2.229 179.769 177.584 -0.072 0.000 1.181 376 A CA 1.699 53.705 52.037 -0.051 0.000 0.620 376 A CB -0.949 18.005 19.000 -0.078 0.000 0.819 376 A HN 0.389 nan 8.150 nan 0.000 0.442 377 V N -0.122 119.711 119.914 -0.135 0.000 2.287 377 V HA -0.308 3.442 4.120 -0.618 0.000 0.248 377 V C 2.765 178.701 176.094 -0.263 0.000 1.053 377 V CA 2.450 64.560 62.300 -0.317 0.000 1.027 377 V CB -0.814 30.875 31.823 -0.224 0.000 0.646 377 V HN 0.685 nan 8.190 nan 0.000 0.447 378 Q N 0.228 119.943 119.800 -0.141 0.000 2.119 378 Q HA -0.085 3.884 4.340 -0.618 0.000 0.201 378 Q C 2.138 178.086 176.000 -0.086 0.000 0.972 378 Q CA 1.927 57.667 55.803 -0.105 0.000 0.847 378 Q CB -0.633 28.058 28.738 -0.079 0.000 0.903 378 Q HN 0.604 nan 8.270 nan 0.000 0.433 379 A N 0.208 122.986 122.820 -0.069 0.000 1.908 379 A HA -0.128 3.821 4.320 -0.618 0.000 0.218 379 A C 2.260 179.824 177.584 -0.034 0.000 1.181 379 A CA 1.978 53.991 52.037 -0.040 0.000 0.627 379 A CB -1.133 17.854 19.000 -0.022 0.000 0.818 379 A HN 0.504 nan 8.150 nan 0.000 0.445 380 A N -0.328 122.460 122.820 -0.052 0.000 1.930 380 A HA -0.005 3.944 4.320 -0.618 0.000 0.217 380 A C 2.102 179.651 177.584 -0.058 0.000 1.175 380 A CA 1.361 53.385 52.037 -0.022 0.000 0.627 380 A CB -0.543 18.467 19.000 0.017 0.000 0.815 380 A HN 0.494 nan 8.150 nan 0.000 0.443 381 I N -0.275 120.226 120.570 -0.115 0.000 2.179 381 I HA -0.264 3.535 4.170 -0.618 0.000 0.242 381 I C 2.302 178.393 176.117 -0.042 0.000 1.088 381 I CA 1.176 62.424 61.300 -0.085 0.000 1.357 381 I CB -0.309 37.632 38.000 -0.098 0.000 1.051 381 I HN 0.278 nan 8.210 nan 0.000 0.409 382 L N -0.402 120.799 121.223 -0.037 0.000 2.131 382 L HA -0.208 3.761 4.340 -0.618 0.000 0.210 382 L C 2.556 179.420 176.870 -0.011 0.000 1.092 382 L CA 0.925 55.753 54.840 -0.021 0.000 0.759 382 L CB -0.400 41.647 42.059 -0.020 0.000 0.903 382 L HN 0.315 nan 8.230 nan 0.000 0.435 383 M N -0.463 119.133 119.600 -0.007 0.000 2.349 383 M HA 0.056 4.165 4.480 -0.618 0.000 0.266 383 M C 1.437 177.741 176.300 0.006 0.000 1.076 383 M CA 0.583 55.885 55.300 0.003 0.000 1.126 383 M CB -1.268 31.339 32.600 0.012 0.000 1.392 383 M HN 0.169 nan 8.290 nan 0.000 0.440 384 G N 0.000 108.803 108.800 0.005 0.000 5.446 384 G HA2 0.000 3.589 3.960 -0.618 0.000 0.244 384 G HA3 0.000 3.589 3.960 -0.618 0.000 0.244 384 G CA 0.000 45.105 45.100 0.009 0.000 0.502 384 G HN 0.000 nan 8.290 nan 0.000 0.925