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 1xy3_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKAARYGKD NVRVYKVHKD EKTGVQTVYE MTVCVLLEGE IETSYTKADN DATA SEQUENCE SVIVATDSIK NTIYITAKQN PVTPPELFGS ILGTHFIEKY NHIHAAHVNI DATA SEQUENCE VCHRWTRMDI DGKPHPHSFI RDSEEKRNVQ VDVVEGKGID IKSSLSGLTV DATA SEQUENCE LKSTNSQFWG FLRDEYTTLK ETWDRILSTD VDATWQWKNF SGLQEVRSHV DATA SEQUENCE PKFDATWATA REVTLKTFAE DNSASVQATM YKMAEQILAR QQLIETVEYS DATA SEQUENCE LPNKHYFEID LSWHKGLQNT GKNAEVFAPQ SDPNGLIKCT VGRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.560 177.584 -0.040 0.000 1.274 2 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 3 V N 3.975 123.856 119.914 -0.057 0.000 2.397 3 V HA 0.117 4.237 4.120 -0.001 0.000 0.262 3 V C 1.209 177.249 176.094 -0.090 0.000 1.047 3 V CA 0.321 62.556 62.300 -0.107 0.000 1.003 3 V CB 0.541 32.264 31.823 -0.166 0.000 1.037 3 V HN 0.907 nan 8.190 nan 0.000 0.480 4 K N 3.440 123.790 120.400 -0.083 0.000 2.305 4 K HA 0.387 4.707 4.320 -0.001 0.000 0.199 4 K C 0.545 177.105 176.600 -0.067 0.000 1.047 4 K CA 0.872 57.123 56.287 -0.061 0.000 0.976 4 K CB 0.568 33.040 32.500 -0.047 0.000 0.765 4 K HN 0.735 nan 8.250 nan 0.000 0.474 5 A N 0.393 123.152 122.820 -0.100 0.000 2.599 5 A HA 0.687 5.007 4.320 -0.001 0.000 0.294 5 A C -1.863 175.630 177.584 -0.153 0.000 1.055 5 A CA -0.458 51.524 52.037 -0.093 0.000 0.683 5 A CB 1.577 20.538 19.000 -0.065 0.000 1.278 5 A HN 0.050 nan 8.150 nan 0.000 0.412 6 A N 1.137 123.887 122.820 -0.116 0.000 2.532 6 A HA 0.853 5.173 4.320 -0.001 0.000 0.296 6 A C -0.727 176.882 177.584 0.043 0.000 1.058 6 A CA -0.448 51.512 52.037 -0.128 0.000 0.729 6 A CB 1.289 20.050 19.000 -0.400 0.000 1.285 6 A HN 0.999 nan 8.150 nan 0.000 0.396 7 R N -0.061 120.508 120.500 0.115 0.000 2.799 7 R HA 0.849 5.189 4.340 -0.001 0.000 0.270 7 R C -1.489 174.970 176.300 0.265 0.000 1.010 7 R CA -0.662 55.526 56.100 0.145 0.000 0.916 7 R CB 2.262 32.589 30.300 0.045 0.000 1.228 7 R HN 1.203 nan 8.270 nan 0.000 0.469 8 Y N -1.984 118.330 120.300 0.023 0.000 2.687 8 Y HA 0.679 5.229 4.550 -0.000 0.000 0.338 8 Y C -0.800 175.065 175.900 -0.058 0.000 1.189 8 Y CA -0.339 57.761 58.100 -0.001 0.000 1.097 8 Y CB 0.908 39.378 38.460 0.017 0.000 1.342 8 Y HN 0.837 nan 8.280 nan 0.000 0.461 9 G N 1.958 110.620 108.800 -0.230 0.000 2.360 9 G HA2 0.410 4.370 3.960 -0.001 0.000 0.276 9 G HA3 0.410 4.370 3.960 -0.001 0.000 0.276 9 G C -2.234 172.590 174.900 -0.127 0.000 1.256 9 G CA -1.100 43.772 45.100 -0.381 0.000 0.890 9 G HN 0.588 nan 8.290 nan 0.000 0.486 10 K N 0.374 120.686 120.400 -0.147 0.000 2.207 10 K HA 0.673 4.993 4.320 -0.001 0.000 0.255 10 K C -1.297 175.261 176.600 -0.070 0.000 0.941 10 K CA -0.702 55.539 56.287 -0.077 0.000 0.825 10 K CB 1.755 34.209 32.500 -0.078 0.000 1.119 10 K HN 0.527 nan 8.250 nan 0.000 0.430 11 D N 1.240 121.618 120.400 -0.036 0.000 2.450 11 D HA 0.352 4.991 4.640 -0.001 0.000 0.238 11 D C -0.639 175.658 176.300 -0.005 0.000 1.020 11 D CA -0.007 53.978 54.000 -0.025 0.000 1.010 11 D CB 0.894 41.684 40.800 -0.016 0.000 1.342 11 D HN 0.654 nan 8.370 nan 0.000 0.530 12 N N 0.431 119.136 118.700 0.008 0.000 2.716 12 N HA -0.139 4.600 4.740 -0.001 0.000 0.250 12 N C -0.691 174.845 175.510 0.043 0.000 1.033 12 N CA 0.365 53.433 53.050 0.031 0.000 0.727 12 N CB -1.060 37.445 38.487 0.030 0.000 0.950 12 N HN 0.138 nan 8.380 nan 0.000 0.541 13 V N 1.408 121.343 119.914 0.034 0.000 2.353 13 V HA 0.154 4.273 4.120 -0.001 0.000 0.264 13 V C 1.114 177.275 176.094 0.111 0.000 1.049 13 V CA -0.311 62.014 62.300 0.043 0.000 0.896 13 V CB 0.780 32.570 31.823 -0.055 0.000 1.025 13 V HN 0.101 nan 8.190 nan 0.000 0.475 14 R N 3.701 124.296 120.500 0.159 0.000 2.340 14 R HA 0.635 4.975 4.340 -0.001 0.000 0.300 14 R C -0.981 175.482 176.300 0.271 0.000 1.069 14 R CA -0.403 55.811 56.100 0.190 0.000 0.984 14 R CB 1.298 31.684 30.300 0.144 0.000 1.003 14 R HN 0.510 nan 8.270 nan 0.000 0.459 15 V N 3.629 123.701 119.914 0.264 0.000 2.709 15 V HA 0.299 4.419 4.120 -0.001 0.000 0.308 15 V C -1.275 174.978 176.094 0.266 0.000 1.062 15 V CA -1.030 61.444 62.300 0.289 0.000 0.901 15 V CB 1.640 33.619 31.823 0.260 0.000 1.003 15 V HN 0.687 nan 8.190 nan 0.000 0.425 16 Y N 3.766 124.121 120.300 0.092 0.000 2.391 16 Y HA 0.739 5.289 4.550 -0.000 0.000 0.341 16 Y C -0.602 175.316 175.900 0.029 0.000 0.965 16 Y CA -0.834 57.305 58.100 0.065 0.000 1.067 16 Y CB 1.747 40.227 38.460 0.033 0.000 1.199 16 Y HN 0.637 nan 8.280 nan 0.000 0.450 17 K N 5.645 125.794 120.400 -0.419 0.000 2.427 17 K HA 0.679 4.999 4.320 -0.001 0.000 0.252 17 K C -2.132 174.186 176.600 -0.471 0.000 0.931 17 K CA -0.928 55.183 56.287 -0.293 0.000 0.793 17 K CB 2.376 34.799 32.500 -0.128 0.000 1.211 17 K HN 0.620 nan 8.250 nan 0.000 0.426 18 V N 3.763 123.527 119.914 -0.250 0.000 2.667 18 V HA 0.419 4.539 4.120 -0.001 0.000 0.308 18 V C -1.196 174.924 176.094 0.043 0.000 1.048 18 V CA -0.451 61.755 62.300 -0.156 0.000 0.928 18 V CB 1.659 33.463 31.823 -0.031 0.000 1.004 18 V HN 0.868 nan 8.190 nan 0.000 0.444 19 H N 5.809 124.872 119.070 -0.012 0.000 2.589 19 H HA 0.510 5.066 4.556 -0.001 0.000 0.335 19 H C -1.099 174.252 175.328 0.038 0.000 1.019 19 H CA -0.757 55.314 56.048 0.039 0.000 1.213 19 H CB 1.533 31.358 29.762 0.106 0.000 1.472 19 H HN 0.665 nan 8.280 nan 0.000 0.508 20 K N 3.901 124.012 120.400 -0.482 0.000 2.221 20 K HA 0.153 4.473 4.320 -0.001 0.000 0.258 20 K C -0.761 175.581 176.600 -0.429 0.000 0.944 20 K CA -0.905 55.191 56.287 -0.319 0.000 0.823 20 K CB 2.007 34.415 32.500 -0.153 0.000 1.113 20 K HN 0.527 nan 8.250 nan 0.000 0.431 21 D N 2.739 123.018 120.400 -0.201 0.000 2.412 21 D HA 0.067 4.707 4.640 -0.001 0.000 0.224 21 D C 0.927 177.195 176.300 -0.054 0.000 1.093 21 D CA 0.154 54.094 54.000 -0.100 0.000 0.850 21 D CB 1.435 42.243 40.800 0.014 0.000 1.046 21 D HN 0.771 nan 8.370 nan 0.000 0.507 22 E N 3.566 123.735 120.200 -0.053 0.000 2.110 22 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 22 E C 1.932 178.523 176.600 -0.015 0.000 0.988 22 E CA 2.148 58.528 56.400 -0.033 0.000 0.804 22 E CB -0.638 nan 29.700 nan 0.000 0.745 22 E HN 0.654 nan 8.360 nan 0.000 0.458 23 K N 0.633 121.029 120.400 -0.006 0.000 1.968 23 K HA -0.111 4.209 4.320 -0.001 0.000 0.215 23 K C 2.722 179.324 176.600 0.003 0.000 1.040 23 K CA 2.598 58.886 56.287 0.002 0.000 0.959 23 K CB -1.742 nan 32.500 nan 0.000 0.740 23 K HN 0.726 nan 8.250 nan 0.000 0.443 24 T N -3.675 110.885 114.554 0.010 0.000 2.915 24 T HA 0.249 4.599 4.350 -0.001 0.000 0.269 24 T C 1.864 176.567 174.700 0.005 0.000 1.071 24 T CA 1.552 63.657 62.100 0.010 0.000 1.132 24 T CB -0.364 68.516 68.868 0.021 0.000 0.878 24 T HN 1.769 nan 8.240 nan 0.000 0.479 25 G N 0.425 109.229 108.800 0.006 0.000 2.179 25 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.260 25 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.260 25 G C 0.120 175.040 174.900 0.034 0.000 0.977 25 G CA 0.023 45.129 45.100 0.010 0.000 0.641 25 G HN 0.732 nan 8.290 nan 0.000 0.533 26 V N 1.287 121.224 119.914 0.038 0.000 2.686 26 V HA 0.449 4.569 4.120 -0.001 0.000 0.295 26 V C 0.601 176.757 176.094 0.102 0.000 1.055 26 V CA 0.176 62.516 62.300 0.066 0.000 1.050 26 V CB 1.538 33.400 31.823 0.065 0.000 0.984 26 V HN 0.468 nan 8.190 nan 0.000 0.482 27 Q N 2.238 122.135 119.800 0.162 0.000 2.365 27 Q HA 0.589 4.929 4.340 -0.001 0.000 0.269 27 Q C -1.018 175.166 176.000 0.308 0.000 1.061 27 Q CA -0.640 55.284 55.803 0.203 0.000 0.816 27 Q CB 2.458 31.323 28.738 0.211 0.000 1.325 27 Q HN 0.726 nan 8.270 nan 0.000 0.446 28 T N 1.071 115.739 114.554 0.190 0.000 2.848 28 T HA 0.493 4.843 4.350 -0.001 0.000 0.285 28 T C -0.511 173.966 174.700 -0.372 0.000 0.995 28 T CA -0.693 61.394 62.100 -0.021 0.000 0.970 28 T CB 1.347 70.202 68.868 -0.022 0.000 0.976 28 T HN 0.463 nan 8.240 nan 0.000 0.441 29 V N 1.191 120.620 119.914 -0.808 0.000 2.628 29 V HA 0.819 4.939 4.120 -0.001 0.000 0.306 29 V C -1.815 173.711 176.094 -0.947 0.000 1.045 29 V CA -0.991 60.768 62.300 -0.902 0.000 0.905 29 V CB 1.222 32.452 31.823 -0.988 0.000 0.997 29 V HN 0.825 nan 8.190 nan 0.000 0.436 30 Y N 1.762 121.810 120.300 -0.421 0.000 2.338 30 Y HA 0.700 5.249 4.550 -0.001 0.000 0.333 30 Y C 0.041 175.864 175.900 -0.129 0.000 0.968 30 Y CA -0.490 57.482 58.100 -0.214 0.000 1.123 30 Y CB 1.984 40.311 38.460 -0.223 0.000 1.165 30 Y HN 0.833 nan 8.280 nan 0.000 0.452 31 E N 5.764 126.101 120.200 0.229 0.000 2.224 31 E HA 0.675 5.025 4.350 -0.001 0.000 0.265 31 E C -1.144 175.643 176.600 0.312 0.000 0.878 31 E CA -0.793 55.799 56.400 0.320 0.000 0.759 31 E CB 1.373 31.400 29.700 0.545 0.000 1.164 31 E HN 0.771 nan 8.360 nan 0.000 0.414 32 M N 0.717 120.482 119.600 0.276 0.000 2.622 32 M HA 0.543 5.023 4.480 -0.001 0.000 0.276 32 M C -1.485 174.960 176.300 0.242 0.000 1.265 32 M CA -0.772 54.652 55.300 0.207 0.000 0.850 32 M CB 2.180 34.821 32.600 0.068 0.000 1.720 32 M HN 0.187 nan 8.290 nan 0.000 0.465 33 T N 1.723 116.391 114.554 0.191 0.000 2.779 33 T HA 0.675 5.025 4.350 -0.001 0.000 0.280 33 T C -0.457 174.295 174.700 0.086 0.000 0.987 33 T CA -0.538 61.664 62.100 0.169 0.000 0.966 33 T CB 1.718 70.701 68.868 0.192 0.000 0.933 33 T HN 0.502 nan 8.240 nan 0.000 0.442 34 V N 1.939 121.901 119.914 0.079 0.000 2.715 34 V HA 0.712 4.832 4.120 -0.001 0.000 0.310 34 V C -0.147 175.947 176.094 -0.000 0.000 1.054 34 V CA -0.914 61.413 62.300 0.044 0.000 0.928 34 V CB 1.861 33.732 31.823 0.080 0.000 1.007 34 V HN 1.118 nan 8.190 nan 0.000 0.437 35 C N 4.417 123.699 119.300 -0.030 0.000 2.481 35 C HA 0.842 5.302 4.460 -0.001 0.000 0.324 35 C C -0.894 174.039 174.990 -0.096 0.000 1.170 35 C CA -0.168 58.815 59.018 -0.058 0.000 1.361 35 C CB 0.572 28.285 27.740 -0.046 0.000 1.977 35 C HN 0.730 nan 8.230 nan 0.000 0.459 36 V N 7.010 126.836 119.914 -0.148 0.000 2.540 36 V HA 0.582 4.702 4.120 -0.001 0.000 0.302 36 V C -0.408 175.515 176.094 -0.285 0.000 1.035 36 V CA -0.421 61.736 62.300 -0.238 0.000 0.873 36 V CB 1.660 33.272 31.823 -0.352 0.000 0.992 36 V HN 0.836 nan 8.190 nan 0.000 0.428 37 L N 5.570 126.644 121.223 -0.249 0.000 2.385 37 L HA 0.613 4.952 4.340 -0.001 0.000 0.273 37 L C -0.792 175.918 176.870 -0.266 0.000 0.990 37 L CA -0.453 54.246 54.840 -0.235 0.000 0.821 37 L CB 2.095 44.112 42.059 -0.070 0.000 1.279 37 L HN 0.433 nan 8.230 nan 0.000 0.412 38 L N 2.418 123.381 121.223 -0.432 0.000 2.352 38 L HA 0.615 4.954 4.340 -0.001 0.000 0.269 38 L C -0.293 176.505 176.870 -0.121 0.000 1.034 38 L CA -0.682 53.937 54.840 -0.369 0.000 0.806 38 L CB 1.917 43.642 42.059 -0.557 0.000 1.244 38 L HN 0.596 nan 8.230 nan 0.000 0.447 39 E N -0.295 119.860 120.200 -0.075 0.000 2.408 39 E HA 0.731 5.081 4.350 -0.001 0.000 0.275 39 E C -0.606 175.989 176.600 -0.008 0.000 0.935 39 E CA -0.574 55.844 56.400 0.031 0.000 0.775 39 E CB 2.927 32.684 29.700 0.095 0.000 1.277 39 E HN 0.786 nan 8.360 nan 0.000 0.455 40 G N 0.831 109.666 108.800 0.059 0.000 2.441 40 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.222 40 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.222 40 G C -1.315 173.679 174.900 0.156 0.000 1.254 40 G CA -0.878 44.267 45.100 0.075 0.000 0.959 40 G HN 0.433 nan 8.290 nan 0.000 0.474 41 E N 1.177 121.486 120.200 0.183 0.000 2.110 41 E HA 0.298 4.648 4.350 -0.001 0.000 0.300 41 E C 1.014 177.747 176.600 0.221 0.000 1.278 41 E CA -0.006 56.523 56.400 0.214 0.000 1.365 41 E CB -0.255 29.598 29.700 0.254 0.000 1.283 41 E HN 0.502 nan 8.360 nan 0.000 0.490 42 I N -2.559 118.126 120.570 0.193 0.000 3.974 42 I HA 0.186 4.356 4.170 -0.001 0.000 0.334 42 I C 1.644 177.893 176.117 0.221 0.000 1.437 42 I CA -0.266 61.156 61.300 0.204 0.000 1.113 42 I CB 0.232 38.365 38.000 0.221 0.000 1.063 42 I HN 0.120 nan 8.210 nan 0.000 0.400 43 E N 2.446 122.746 120.200 0.167 0.000 2.097 43 E HA -0.261 4.088 4.350 -0.001 0.000 0.196 43 E C 1.936 178.644 176.600 0.181 0.000 1.000 43 E CA 2.700 59.189 56.400 0.148 0.000 0.804 43 E CB 0.013 29.752 29.700 0.066 0.000 0.740 43 E HN 0.711 nan 8.360 nan 0.000 0.454 44 T N -0.969 113.655 114.554 0.116 0.000 2.929 44 T HA -0.142 4.208 4.350 -0.001 0.000 0.271 44 T C 2.006 176.739 174.700 0.055 0.000 1.085 44 T CA 1.308 63.452 62.100 0.075 0.000 1.125 44 T CB -0.450 68.442 68.868 0.040 0.000 0.874 44 T HN 0.202 nan 8.240 nan 0.000 0.494 45 S N 0.319 116.048 115.700 0.049 0.000 2.423 45 S HA -0.053 4.417 4.470 -0.001 0.000 0.231 45 S C 1.645 176.146 174.600 -0.164 0.000 1.014 45 S CA 0.335 58.476 58.200 -0.098 0.000 0.965 45 S CB -0.733 62.339 63.200 -0.214 0.000 0.785 45 S HN 0.631 nan 8.310 nan 0.000 0.495 46 Y N 2.489 122.761 120.300 -0.046 0.000 2.262 46 Y HA 0.076 4.626 4.550 -0.000 0.000 0.295 46 Y C 3.291 179.175 175.900 -0.026 0.000 1.121 46 Y CA 1.185 59.262 58.100 -0.037 0.000 1.144 46 Y CB -0.872 37.571 38.460 -0.027 0.000 1.043 46 Y HN 0.483 nan 8.280 nan 0.000 0.528 47 T N -2.397 112.251 114.554 0.157 0.000 2.978 47 T HA 0.001 4.351 4.350 -0.001 0.000 0.262 47 T C 1.242 175.965 174.700 0.039 0.000 1.063 47 T CA 0.830 62.978 62.100 0.080 0.000 1.140 47 T CB 0.032 68.939 68.868 0.064 0.000 0.886 47 T HN 0.019 nan 8.240 nan 0.000 0.470 48 K N 0.871 121.287 120.400 0.027 0.000 2.447 48 K HA 0.632 4.951 4.320 -0.001 0.000 0.205 48 K C 0.933 177.526 176.600 -0.012 0.000 1.059 48 K CA 0.375 56.666 56.287 0.007 0.000 1.065 48 K CB 0.606 33.110 32.500 0.007 0.000 0.885 48 K HN 0.459 nan 8.250 nan 0.000 0.545 49 A N 2.334 125.139 122.820 -0.026 0.000 2.822 49 A HA -0.203 4.117 4.320 -0.001 0.000 0.287 49 A C -0.234 177.317 177.584 -0.055 0.000 1.479 49 A CA 1.124 53.129 52.037 -0.054 0.000 0.779 49 A CB -2.146 16.828 19.000 -0.044 0.000 1.022 49 A HN 0.394 nan 8.150 nan 0.000 0.532 50 D N -0.143 120.228 120.400 -0.049 0.000 2.396 50 D HA 0.450 5.090 4.640 -0.001 0.000 0.225 50 D C 0.906 177.165 176.300 -0.068 0.000 1.121 50 D CA -0.416 53.556 54.000 -0.046 0.000 0.853 50 D CB 0.246 41.030 40.800 -0.027 0.000 1.043 50 D HN 0.224 nan 8.370 nan 0.000 0.500 51 N N 1.522 120.178 118.700 -0.074 0.000 2.467 51 N HA -0.104 4.636 4.740 -0.001 0.000 0.184 51 N C 1.584 177.051 175.510 -0.072 0.000 1.106 51 N CA 0.314 53.310 53.050 -0.090 0.000 0.892 51 N CB 0.138 38.574 38.487 -0.086 0.000 0.969 51 N HN 0.486 nan 8.380 nan 0.000 0.454 52 S N 0.022 115.685 115.700 -0.061 0.000 2.419 52 S HA -0.119 4.351 4.470 -0.001 0.000 0.235 52 S C 1.793 176.336 174.600 -0.095 0.000 1.019 52 S CA 1.183 59.344 58.200 -0.065 0.000 0.982 52 S CB -0.702 62.462 63.200 -0.061 0.000 0.789 52 S HN 0.180 nan 8.310 nan 0.000 0.490 53 V N -1.482 118.381 119.914 -0.085 0.000 3.633 53 V HA 0.450 4.570 4.120 -0.001 0.000 0.283 53 V C 0.410 176.566 176.094 0.103 0.000 1.305 53 V CA -0.436 61.816 62.300 -0.079 0.000 1.153 53 V CB -0.861 30.968 31.823 0.010 0.000 0.950 53 V HN 0.357 nan 8.190 nan 0.000 0.432 54 I N 1.909 122.477 120.570 -0.003 0.000 2.304 54 I HA 0.307 4.477 4.170 -0.001 0.000 0.291 54 I C -0.098 176.028 176.117 0.015 0.000 1.018 54 I CA -0.299 60.979 61.300 -0.037 0.000 1.260 54 I CB 1.498 39.391 38.000 -0.179 0.000 1.390 54 I HN -0.012 nan 8.210 nan 0.000 0.475 55 V N 6.844 126.806 119.914 0.079 0.000 2.389 55 V HA 0.249 4.369 4.120 -0.001 0.000 0.264 55 V C 1.023 177.181 176.094 0.108 0.000 1.049 55 V CA -0.735 61.559 62.300 -0.010 0.000 0.932 55 V CB 0.953 32.625 31.823 -0.251 0.000 1.011 55 V HN 0.866 nan 8.190 nan 0.000 0.475 56 A N 4.342 127.201 122.820 0.066 0.000 2.567 56 A HA 0.180 4.500 4.320 -0.001 0.000 0.240 56 A C 1.757 179.407 177.584 0.110 0.000 1.053 56 A CA 0.606 52.691 52.037 0.081 0.000 0.755 56 A CB 0.050 19.079 19.000 0.048 0.000 0.978 56 A HN 1.133 nan 8.150 nan 0.000 0.507 57 T N 0.076 114.711 114.554 0.134 0.000 2.759 57 T HA -0.249 4.100 4.350 -0.001 0.000 0.269 57 T C 1.264 175.990 174.700 0.044 0.000 1.042 57 T CA 2.053 64.203 62.100 0.083 0.000 1.140 57 T CB -0.512 68.409 68.868 0.088 0.000 0.864 57 T HN 0.748 nan 8.240 nan 0.000 0.455 58 D N 1.086 121.516 120.400 0.051 0.000 2.149 58 D HA -0.085 4.555 4.640 -0.001 0.000 0.198 58 D C 2.118 178.454 176.300 0.059 0.000 0.990 58 D CA 1.271 55.300 54.000 0.048 0.000 0.839 58 D CB -0.297 40.533 40.800 0.050 0.000 0.948 58 D HN 0.451 nan 8.370 nan 0.000 0.460 59 S N -0.670 115.076 115.700 0.077 0.000 2.461 59 S HA 0.023 4.492 4.470 -0.001 0.000 0.228 59 S C 1.945 176.628 174.600 0.138 0.000 1.005 59 S CA 0.226 58.491 58.200 0.107 0.000 0.942 59 S CB -0.051 63.223 63.200 0.122 0.000 0.776 59 S HN 0.370 nan 8.310 nan 0.000 0.514 60 I N 1.489 122.127 120.570 0.113 0.000 2.439 60 I HA -0.102 4.068 4.170 -0.001 0.000 0.251 60 I C 2.477 178.619 176.117 0.041 0.000 1.139 60 I CA 0.975 62.356 61.300 0.135 0.000 1.438 60 I CB -0.249 37.719 38.000 -0.053 0.000 1.085 60 I HN 0.266 nan 8.210 nan 0.000 0.427 61 K N 1.173 121.552 120.400 -0.035 0.000 2.155 61 K HA -0.145 4.175 4.320 -0.001 0.000 0.203 61 K C 1.806 178.257 176.600 -0.249 0.000 1.052 61 K CA 1.186 57.365 56.287 -0.180 0.000 0.948 61 K CB 0.071 32.501 32.500 -0.116 0.000 0.728 61 K HN 0.182 nan 8.250 nan 0.000 0.448 62 N N 0.466 119.150 118.700 -0.028 0.000 2.106 62 N HA -0.091 4.649 4.740 -0.001 0.000 0.188 62 N C 1.557 177.090 175.510 0.039 0.000 1.029 62 N CA 1.692 54.784 53.050 0.070 0.000 0.848 62 N CB -0.630 37.918 38.487 0.101 0.000 1.007 62 N HN 0.161 nan 8.380 nan 0.000 0.423 63 T N 1.444 116.012 114.554 0.025 0.000 2.759 63 T HA -0.024 4.326 4.350 -0.001 0.000 0.269 63 T C 2.040 176.697 174.700 -0.071 0.000 1.042 63 T CA 0.681 62.747 62.100 -0.057 0.000 1.140 63 T CB -0.179 68.648 68.868 -0.068 0.000 0.864 63 T HN 0.185 nan 8.240 nan 0.000 0.455 64 I N -0.187 120.352 120.570 -0.051 0.000 2.179 64 I HA -0.189 3.981 4.170 -0.001 0.000 0.242 64 I C 2.152 178.312 176.117 0.071 0.000 1.088 64 I CA 1.376 62.660 61.300 -0.027 0.000 1.357 64 I CB -0.321 37.598 38.000 -0.135 0.000 1.051 64 I HN 0.214 nan 8.210 nan 0.000 0.409 65 Y N 0.525 120.876 120.300 0.085 0.000 2.163 65 Y HA -0.177 4.372 4.550 -0.001 0.000 0.288 65 Y C 2.441 178.365 175.900 0.040 0.000 1.136 65 Y CA 0.963 59.101 58.100 0.064 0.000 1.147 65 Y CB -0.866 37.624 38.460 0.050 0.000 0.987 65 Y HN 0.070 nan 8.280 nan 0.000 0.509 66 I N -0.667 120.010 120.570 0.177 0.000 2.208 66 I HA -0.352 3.818 4.170 -0.001 0.000 0.245 66 I C 2.108 178.250 176.117 0.040 0.000 1.097 66 I CA 1.896 63.241 61.300 0.075 0.000 1.363 66 I CB -0.623 37.386 38.000 0.016 0.000 1.051 66 I HN 0.228 nan 8.210 nan 0.000 0.413 67 T N 0.635 115.209 114.554 0.032 0.000 2.777 67 T HA -0.106 4.243 4.350 -0.001 0.000 0.266 67 T C 1.990 176.803 174.700 0.188 0.000 1.040 67 T CA 1.358 63.497 62.100 0.065 0.000 1.141 67 T CB -0.265 68.622 68.868 0.031 0.000 0.868 67 T HN 0.481 nan 8.240 nan 0.000 0.444 68 A N 1.253 124.193 122.820 0.200 0.000 2.067 68 A HA -0.027 4.293 4.320 -0.001 0.000 0.219 68 A C 2.150 179.721 177.584 -0.023 0.000 1.158 68 A CA 1.638 53.672 52.037 -0.006 0.000 0.661 68 A CB -0.367 18.601 19.000 -0.053 0.000 0.801 68 A HN 0.354 nan 8.150 nan 0.000 0.452 69 K N 0.067 120.487 120.400 0.034 0.000 2.186 69 K HA -0.000 4.319 4.320 -0.001 0.000 0.202 69 K C 1.768 178.372 176.600 0.006 0.000 1.052 69 K CA 1.546 57.843 56.287 0.017 0.000 0.965 69 K CB -0.188 32.332 32.500 0.032 0.000 0.746 69 K HN 0.562 nan 8.250 nan 0.000 0.457 70 Q N -0.257 119.550 119.800 0.013 0.000 2.384 70 Q HA 0.186 4.526 4.340 -0.001 0.000 0.207 70 Q C -0.262 175.741 176.000 0.005 0.000 0.904 70 Q CA 0.064 55.870 55.803 0.006 0.000 0.933 70 Q CB 0.547 29.286 28.738 0.001 0.000 1.077 70 Q HN 0.246 nan 8.270 nan 0.000 0.522 71 N N 1.034 119.741 118.700 0.013 0.000 2.469 71 N HA 0.385 5.125 4.740 -0.001 0.000 0.286 71 N C -2.849 172.629 175.510 -0.053 0.000 1.275 71 N CA -1.567 51.491 53.050 0.014 0.000 0.790 71 N CB 1.922 40.463 38.487 0.091 0.000 1.446 71 N HN -0.155 nan 8.380 nan 0.000 0.501 72 P HA 0.074 nan 4.420 nan 0.000 0.280 72 P C 0.764 177.910 177.300 -0.256 0.000 1.244 72 P CA -0.231 62.768 63.100 -0.168 0.000 0.784 72 P CB 0.977 32.602 31.700 -0.125 0.000 0.913 73 V N -0.137 119.480 119.914 -0.496 0.000 3.649 73 V HA 0.206 4.325 4.120 -0.001 0.000 0.275 73 V C 0.660 176.452 176.094 -0.504 0.000 1.281 73 V CA 0.517 62.387 62.300 -0.718 0.000 1.143 73 V CB -0.536 30.775 31.823 -0.854 0.000 0.892 73 V HN 0.571 nan 8.190 nan 0.000 0.441 74 T N 2.454 116.736 114.554 -0.453 0.000 2.916 74 T HA 0.604 4.953 4.350 -0.001 0.000 0.298 74 T C -2.946 171.657 174.700 -0.162 0.000 1.031 74 T CA -1.276 60.628 62.100 -0.326 0.000 0.993 74 T CB 2.133 70.725 68.868 -0.460 0.000 1.045 74 T HN 0.345 nan 8.240 nan 0.000 0.454 75 P HA 0.334 nan 4.420 nan 0.000 0.276 75 P C -2.152 175.092 177.300 -0.093 0.000 1.244 75 P CA -1.498 61.566 63.100 -0.060 0.000 0.801 75 P CB 0.564 32.302 31.700 0.064 0.000 1.006 76 P HA -0.179 nan 4.420 nan 0.000 0.217 76 P C 1.103 178.323 177.300 -0.135 0.000 1.148 76 P CA 1.509 64.571 63.100 -0.063 0.000 0.828 76 P CB 0.190 31.836 31.700 -0.090 0.000 0.783 77 E N -0.640 119.370 120.200 -0.317 0.000 2.153 77 E HA -0.137 4.213 4.350 -0.001 0.000 0.194 77 E C 1.990 178.305 176.600 -0.474 0.000 0.988 77 E CA 0.688 56.739 56.400 -0.581 0.000 0.811 77 E CB -0.759 28.110 29.700 -1.385 0.000 0.746 77 E HN 0.173 nan 8.360 nan 0.000 0.466 78 L N -0.578 120.470 121.223 -0.291 0.000 2.084 78 L HA 0.007 4.347 4.340 -0.001 0.000 0.202 78 L C 1.958 178.788 176.870 -0.067 0.000 1.074 78 L CA 1.294 56.053 54.840 -0.136 0.000 0.757 78 L CB -0.529 41.517 42.059 -0.022 0.000 0.918 78 L HN 0.119 nan 8.230 nan 0.000 0.444 79 F N 0.831 120.684 119.950 -0.162 0.000 2.154 79 F HA -0.129 4.397 4.527 -0.001 0.000 0.301 79 F C 2.076 177.809 175.800 -0.111 0.000 1.087 79 F CA 1.663 59.584 58.000 -0.131 0.000 1.274 79 F CB -1.033 37.884 39.000 -0.138 0.000 1.009 79 F HN 0.146 nan 8.300 nan 0.000 0.485 80 G N -1.038 107.598 108.800 -0.274 0.000 2.402 80 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.216 80 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.216 80 G C 1.819 176.553 174.900 -0.277 0.000 1.162 80 G CA 0.896 45.795 45.100 -0.336 0.000 0.777 80 G HN 0.435 nan 8.290 nan 0.000 0.539 81 S N 0.409 115.979 115.700 -0.217 0.000 2.383 81 S HA -0.015 4.455 4.470 -0.001 0.000 0.227 81 S C 2.259 176.775 174.600 -0.140 0.000 1.026 81 S CA 0.707 58.812 58.200 -0.157 0.000 0.981 81 S CB -0.168 62.939 63.200 -0.155 0.000 0.818 81 S HN 0.365 nan 8.310 nan 0.000 0.472 82 I N 0.951 121.422 120.570 -0.165 0.000 2.142 82 I HA -0.178 3.991 4.170 -0.001 0.000 0.240 82 I C 2.266 178.287 176.117 -0.161 0.000 1.078 82 I CA 0.856 62.076 61.300 -0.132 0.000 1.343 82 I CB -0.278 37.666 38.000 -0.094 0.000 1.046 82 I HN 0.226 nan 8.210 nan 0.000 0.405 83 L N 0.958 121.990 121.223 -0.319 0.000 2.079 83 L HA -0.133 4.207 4.340 -0.001 0.000 0.210 83 L C 2.263 179.144 176.870 0.018 0.000 1.081 83 L CA 2.208 56.890 54.840 -0.264 0.000 0.752 83 L CB -1.291 40.453 42.059 -0.524 0.000 0.896 83 L HN 0.241 nan 8.230 nan 0.000 0.433 84 G N -2.513 106.266 108.800 -0.035 0.000 2.394 84 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.215 84 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.215 84 G C 1.460 176.405 174.900 0.075 0.000 1.165 84 G CA 0.977 46.100 45.100 0.040 0.000 0.784 84 G HN 0.400 nan 8.290 nan 0.000 0.535 85 T N 0.027 114.588 114.554 0.011 0.000 2.746 85 T HA -0.122 4.228 4.350 -0.001 0.000 0.267 85 T C 2.011 176.705 174.700 -0.009 0.000 1.039 85 T CA 1.570 63.668 62.100 -0.002 0.000 1.142 85 T CB -0.361 68.492 68.868 -0.025 0.000 0.866 85 T HN 0.609 nan 8.240 nan 0.000 0.444 86 H N 0.450 119.442 119.070 -0.130 0.000 2.357 86 H HA -0.142 4.414 4.556 -0.001 0.000 0.296 86 H C 1.769 176.930 175.328 -0.279 0.000 1.108 86 H CA 1.882 57.778 56.048 -0.254 0.000 1.273 86 H CB -0.529 28.993 29.762 -0.399 0.000 1.367 86 H HN 0.381 nan 8.280 nan 0.000 0.498 87 F N 0.386 120.305 119.950 -0.051 0.000 2.146 87 F HA -0.078 4.448 4.527 -0.001 0.000 0.298 87 F C 2.481 178.230 175.800 -0.086 0.000 1.096 87 F CA 1.356 59.340 58.000 -0.027 0.000 1.275 87 F CB -0.376 38.653 39.000 0.049 0.000 1.008 87 F HN 0.355 nan 8.300 nan 0.000 0.480 88 I N -2.467 118.142 120.570 0.065 0.000 3.111 88 I HA -0.024 4.145 4.170 -0.001 0.000 0.272 88 I C 1.636 177.723 176.117 -0.050 0.000 1.268 88 I CA 1.343 62.644 61.300 0.001 0.000 1.467 88 I CB -0.416 37.590 38.000 0.008 0.000 1.087 88 I HN 0.117 nan 8.210 nan 0.000 0.467 89 E N 1.266 121.386 120.200 -0.133 0.000 2.201 89 E HA -0.072 4.278 4.350 -0.001 0.000 0.193 89 E C 1.826 178.264 176.600 -0.270 0.000 0.957 89 E CA 0.303 56.604 56.400 -0.166 0.000 0.858 89 E CB 0.238 29.840 29.700 -0.162 0.000 0.816 89 E HN 0.381 nan 8.360 nan 0.000 0.475 90 K N 0.066 120.169 120.400 -0.496 0.000 2.167 90 K HA -0.026 4.294 4.320 -0.001 0.000 0.203 90 K C -0.288 175.878 176.600 -0.724 0.000 1.052 90 K CA 0.763 56.614 56.287 -0.727 0.000 0.956 90 K CB 0.204 31.980 32.500 -1.207 0.000 0.735 90 K HN -0.062 nan 8.250 nan 0.000 0.451 91 Y N 1.128 121.360 120.300 -0.113 0.000 2.334 91 Y HA 0.304 4.854 4.550 -0.000 0.000 0.336 91 Y C 0.662 176.552 175.900 -0.016 0.000 0.960 91 Y CA -1.160 56.931 58.100 -0.015 0.000 1.164 91 Y CB 1.256 39.702 38.460 -0.023 0.000 1.155 91 Y HN -0.017 nan 8.280 nan 0.000 0.478 92 N N 1.365 120.191 118.700 0.209 0.000 2.205 92 N HA -0.204 4.536 4.740 -0.001 0.000 0.186 92 N C 1.620 177.226 175.510 0.160 0.000 1.015 92 N CA 1.478 54.626 53.050 0.164 0.000 0.862 92 N CB -0.052 38.528 38.487 0.155 0.000 0.986 92 N HN 0.788 nan 8.380 nan 0.000 0.429 93 H N -1.034 118.020 119.070 -0.027 0.000 2.553 93 H HA 0.158 4.713 4.556 -0.001 0.000 0.265 93 H C 0.303 175.320 175.328 -0.518 0.000 0.964 93 H CA -0.219 55.746 56.048 -0.138 0.000 1.156 93 H CB 0.103 29.866 29.762 0.002 0.000 1.411 93 H HN -0.034 nan 8.280 nan 0.000 0.558 94 I N 2.968 123.097 120.570 -0.735 0.000 2.365 94 I HA 0.084 4.253 4.170 -0.001 0.000 0.291 94 I C 0.549 176.256 176.117 -0.683 0.000 1.004 94 I CA -0.430 60.491 61.300 -0.631 0.000 1.311 94 I CB 0.947 38.759 38.000 -0.313 0.000 1.401 94 I HN 0.333 nan 8.210 nan 0.000 0.491 95 H N 4.268 123.314 119.070 -0.039 0.000 3.398 95 H HA 0.587 5.143 4.556 -0.000 0.000 0.260 95 H C -0.090 175.206 175.328 -0.053 0.000 1.189 95 H CA -0.111 55.921 56.048 -0.025 0.000 1.145 95 H CB 1.232 30.992 29.762 -0.004 0.000 1.599 95 H HN 0.610 nan 8.280 nan 0.000 0.615 96 A N 0.899 123.694 122.820 -0.042 0.000 2.566 96 A HA 0.755 5.075 4.320 -0.001 0.000 0.297 96 A C -1.292 176.098 177.584 -0.324 0.000 1.059 96 A CA -0.110 51.827 52.037 -0.167 0.000 0.691 96 A CB 1.495 20.428 19.000 -0.112 0.000 1.282 96 A HN 0.223 nan 8.150 nan 0.000 0.401 97 A N 1.993 124.526 122.820 -0.479 0.000 2.398 97 A HA 0.786 5.106 4.320 -0.001 0.000 0.301 97 A C -1.299 175.903 177.584 -0.636 0.000 1.041 97 A CA -0.538 51.223 52.037 -0.460 0.000 0.711 97 A CB 1.017 19.895 19.000 -0.204 0.000 1.240 97 A HN 0.856 nan 8.150 nan 0.000 0.420 98 H N 1.985 120.967 119.070 -0.145 0.000 2.762 98 H HA 0.441 4.997 4.556 -0.001 0.000 0.310 98 H C -1.099 174.146 175.328 -0.139 0.000 1.004 98 H CA -0.404 55.573 56.048 -0.119 0.000 1.267 98 H CB 1.415 31.114 29.762 -0.105 0.000 1.437 98 H HN 0.345 nan 8.280 nan 0.000 0.498 99 V N 3.767 123.657 119.914 -0.041 0.000 2.435 99 V HA 0.199 4.319 4.120 -0.001 0.000 0.290 99 V C 0.251 176.307 176.094 -0.063 0.000 1.030 99 V CA -0.742 61.509 62.300 -0.081 0.000 0.881 99 V CB 1.784 33.530 31.823 -0.127 0.000 0.983 99 V HN 0.653 nan 8.190 nan 0.000 0.445 100 N N 3.704 122.367 118.700 -0.061 0.000 2.354 100 N HA 0.693 5.432 4.740 -0.001 0.000 0.287 100 N C -1.337 174.145 175.510 -0.047 0.000 1.016 100 N CA -0.432 52.585 53.050 -0.056 0.000 0.871 100 N CB 1.362 39.819 38.487 -0.051 0.000 1.299 100 N HN 0.638 nan 8.380 nan 0.000 0.482 101 I N 2.741 123.279 120.570 -0.053 0.000 2.498 101 I HA 0.390 4.560 4.170 -0.001 0.000 0.290 101 I C -0.927 175.144 176.117 -0.076 0.000 1.032 101 I CA -1.045 60.234 61.300 -0.035 0.000 1.073 101 I CB 2.082 40.081 38.000 -0.001 0.000 1.251 101 I HN 0.158 nan 8.210 nan 0.000 0.426 102 V N 5.215 125.071 119.914 -0.096 0.000 2.409 102 V HA 0.319 4.439 4.120 -0.001 0.000 0.291 102 V C -0.497 175.398 176.094 -0.332 0.000 1.020 102 V CA -0.478 61.701 62.300 -0.202 0.000 0.848 102 V CB 1.725 33.428 31.823 -0.200 0.000 0.990 102 V HN 0.797 nan 8.190 nan 0.000 0.430 103 C N 4.855 123.958 119.300 -0.327 0.000 2.273 103 C HA 0.582 5.041 4.460 -0.001 0.000 0.328 103 C C 0.313 175.063 174.990 -0.400 0.000 1.275 103 C CA -0.806 58.035 59.018 -0.295 0.000 1.704 103 C CB -0.445 27.191 27.740 -0.174 0.000 2.326 103 C HN 0.900 nan 8.230 nan 0.000 0.517 104 H N 0.755 119.778 119.070 -0.078 0.000 2.482 104 H HA 0.452 5.007 4.556 -0.000 0.000 0.344 104 H C 0.213 175.400 175.328 -0.234 0.000 1.151 104 H CA -0.239 55.705 56.048 -0.174 0.000 1.300 104 H CB 0.638 30.259 29.762 -0.236 0.000 1.494 104 H HN 0.486 nan 8.280 nan 0.000 0.542 105 R N 1.537 121.931 120.500 -0.176 0.000 2.265 105 R HA 0.119 4.458 4.340 -0.001 0.000 0.314 105 R C -0.898 175.235 176.300 -0.279 0.000 1.053 105 R CA -0.025 55.983 56.100 -0.153 0.000 0.931 105 R CB 0.648 30.910 30.300 -0.063 0.000 1.024 105 R HN 0.673 nan 8.270 nan 0.000 0.457 106 W N 2.329 123.634 121.300 0.009 0.000 2.291 106 W HA 0.169 4.829 4.660 -0.001 0.000 0.288 106 W C -0.459 176.110 176.519 0.083 0.000 0.976 106 W CA -0.657 56.687 57.345 -0.001 0.000 1.744 106 W CB 1.784 31.120 29.460 -0.205 0.000 1.815 106 W HN 0.412 nan 8.180 nan 0.000 0.396 107 T N 2.264 117.047 114.554 0.381 0.000 2.851 107 T HA 0.115 4.464 4.350 -0.001 0.000 0.298 107 T C 0.499 175.436 174.700 0.396 0.000 0.977 107 T CA -0.298 61.992 62.100 0.317 0.000 1.126 107 T CB 0.670 69.663 68.868 0.208 0.000 0.916 107 T HN 0.220 nan 8.240 nan 0.000 0.529 108 R N 3.545 124.255 120.500 0.350 0.000 2.538 108 R HA 0.137 4.477 4.340 -0.001 0.000 0.282 108 R C 0.309 176.643 176.300 0.055 0.000 1.009 108 R CA 0.007 56.207 56.100 0.166 0.000 1.063 108 R CB 0.248 30.613 30.300 0.109 0.000 0.945 108 R HN 0.621 nan 8.270 nan 0.000 0.414 109 M N 2.630 122.196 119.600 -0.057 0.000 2.240 109 M HA 0.037 4.517 4.480 -0.001 0.000 0.333 109 M C -0.432 175.859 176.300 -0.014 0.000 1.110 109 M CA 0.462 55.743 55.300 -0.032 0.000 1.173 109 M CB 0.855 33.394 32.600 -0.103 0.000 1.458 109 M HN 0.485 nan 8.290 nan 0.000 0.458 110 D N 3.259 123.663 120.400 0.005 0.000 2.461 110 D HA 0.318 4.958 4.640 -0.001 0.000 0.240 110 D C -0.915 175.391 176.300 0.010 0.000 1.094 110 D CA -0.212 53.795 54.000 0.012 0.000 0.868 110 D CB 0.872 41.685 40.800 0.020 0.000 1.062 110 D HN 0.225 nan 8.370 nan 0.000 0.530 111 I N 2.502 123.084 120.570 0.019 0.000 2.307 111 I HA 0.145 4.314 4.170 -0.001 0.000 0.289 111 I C 0.328 176.455 176.117 0.016 0.000 1.021 111 I CA -0.498 60.815 61.300 0.021 0.000 1.224 111 I CB 0.638 38.672 38.000 0.056 0.000 1.376 111 I HN 0.293 nan 8.210 nan 0.000 0.470 112 D N 5.330 125.736 120.400 0.010 0.000 2.775 112 D HA -0.161 4.478 4.640 -0.001 0.000 0.235 112 D C 1.207 177.509 176.300 0.004 0.000 1.120 112 D CA 1.360 55.364 54.000 0.006 0.000 0.708 112 D CB -1.088 39.715 40.800 0.005 0.000 1.084 112 D HN 1.097 nan 8.370 nan 0.000 0.434 113 G N 0.053 108.857 108.800 0.007 0.000 2.155 113 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.257 113 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.257 113 G C 0.146 175.048 174.900 0.003 0.000 0.983 113 G CA 1.011 46.115 45.100 0.007 0.000 0.676 113 G HN 0.723 nan 8.290 nan 0.000 0.528 114 K N -0.656 119.744 120.400 0.000 0.000 2.427 114 K HA 0.622 4.941 4.320 -0.001 0.000 0.252 114 K C -3.415 173.178 176.600 -0.012 0.000 0.931 114 K CA -2.531 53.750 56.287 -0.010 0.000 0.793 114 K CB 3.015 35.500 32.500 -0.024 0.000 1.211 114 K HN -0.041 nan 8.250 nan 0.000 0.426 115 P HA -0.027 nan 4.420 nan 0.000 0.264 115 P C -0.665 176.600 177.300 -0.057 0.000 1.229 115 P CA 0.115 63.205 63.100 -0.018 0.000 0.780 115 P CB 0.124 31.820 31.700 -0.007 0.000 0.808 116 H N 6.870 125.843 119.070 -0.162 0.000 2.815 116 H HA 0.035 4.591 4.556 -0.000 0.000 0.350 116 H C -1.174 173.981 175.328 -0.288 0.000 1.080 116 H CA -1.125 54.771 56.048 -0.253 0.000 1.433 116 H CB 0.992 30.556 29.762 -0.331 0.000 1.432 116 H HN 0.310 nan 8.280 nan 0.000 0.592 117 P HA -0.078 nan 4.420 nan 0.000 0.225 117 P C 0.399 177.672 177.300 -0.046 0.000 1.156 117 P CA 1.438 64.429 63.100 -0.181 0.000 0.787 117 P CB 0.336 31.935 31.700 -0.168 0.000 0.802 118 H N -3.696 115.390 119.070 0.027 0.000 3.043 118 H HA 0.469 5.025 4.556 -0.000 0.000 0.244 118 H C -0.861 174.245 175.328 -0.370 0.000 1.199 118 H CA -0.371 55.614 56.048 -0.106 0.000 0.956 118 H CB -0.033 29.765 29.762 0.059 0.000 2.305 118 H HN -0.200 nan 8.280 nan 0.000 0.665 119 S N 1.086 116.353 115.700 -0.721 0.000 2.500 119 S HA 0.639 5.108 4.470 -0.001 0.000 0.301 119 S C -1.052 173.009 174.600 -0.898 0.000 1.092 119 S CA -0.447 57.356 58.200 -0.661 0.000 1.030 119 S CB 1.318 64.116 63.200 -0.670 0.000 1.031 119 S HN 0.281 nan 8.310 nan 0.000 0.483 120 F N 1.445 121.366 119.950 -0.048 0.000 2.620 120 F HA 0.687 5.213 4.527 -0.001 0.000 0.320 120 F C -0.206 175.715 175.800 0.202 0.000 1.069 120 F CA -0.952 57.088 58.000 0.067 0.000 0.953 120 F CB 1.231 40.262 39.000 0.050 0.000 1.322 120 F HN 0.359 nan 8.300 nan 0.000 0.479 121 I N 1.151 122.044 120.570 0.539 0.000 2.769 121 I HA 0.488 4.657 4.170 -0.001 0.000 0.298 121 I C -0.952 175.403 176.117 0.397 0.000 1.128 121 I CA -1.108 60.458 61.300 0.444 0.000 1.031 121 I CB 2.006 40.139 38.000 0.221 0.000 1.235 121 I HN 0.653 nan 8.210 nan 0.000 0.423 122 R N 5.020 125.632 120.500 0.185 0.000 2.419 122 R HA 0.134 4.473 4.340 -0.001 0.000 0.305 122 R C 0.461 176.750 176.300 -0.018 0.000 1.242 122 R CA -0.203 55.816 56.100 -0.134 0.000 1.105 122 R CB -0.058 30.022 30.300 -0.367 0.000 1.116 122 R HN 0.615 nan 8.270 nan 0.000 0.523 123 D N 1.069 121.487 120.400 0.029 0.000 2.352 123 D HA -0.016 4.624 4.640 -0.001 0.000 0.232 123 D C -0.508 175.807 176.300 0.026 0.000 1.055 123 D CA 0.107 54.135 54.000 0.046 0.000 0.891 123 D CB 0.229 41.075 40.800 0.077 0.000 0.897 123 D HN 0.297 nan 8.370 nan 0.000 0.529 124 S N -0.951 114.746 115.700 -0.005 0.000 2.680 124 S HA 0.073 4.543 4.470 -0.001 0.000 0.284 124 S C -0.802 173.786 174.600 -0.021 0.000 1.055 124 S CA -0.574 57.626 58.200 0.001 0.000 0.849 124 S CB 1.195 64.413 63.200 0.029 0.000 1.068 124 S HN -0.098 nan 8.310 nan 0.000 0.453 125 E N 1.646 121.840 120.200 -0.010 0.000 2.437 125 E HA 0.117 4.466 4.350 -0.001 0.000 0.189 125 E C 0.384 176.988 176.600 0.006 0.000 1.054 125 E CA 0.008 56.402 56.400 -0.009 0.000 0.874 125 E CB 0.205 29.901 29.700 -0.008 0.000 1.011 125 E HN 0.646 nan 8.360 nan 0.000 0.474 126 E N 1.848 122.059 120.200 0.018 0.000 2.360 126 E HA 0.038 4.387 4.350 -0.001 0.000 0.269 126 E C -0.382 176.241 176.600 0.038 0.000 1.022 126 E CA -0.008 56.416 56.400 0.040 0.000 0.887 126 E CB 0.567 30.310 29.700 0.072 0.000 0.990 126 E HN -0.219 nan 8.360 nan 0.000 0.426 127 K N 3.741 124.161 120.400 0.033 0.000 2.328 127 K HA 0.365 4.685 4.320 -0.001 0.000 0.246 127 K C -0.526 176.097 176.600 0.038 0.000 0.955 127 K CA -0.934 55.343 56.287 -0.016 0.000 0.817 127 K CB 2.039 34.489 32.500 -0.084 0.000 1.208 127 K HN 0.496 nan 8.250 nan 0.000 0.432 128 R N 2.031 122.512 120.500 -0.031 0.000 2.337 128 R HA 0.253 4.593 4.340 -0.001 0.000 0.319 128 R C -1.142 175.093 176.300 -0.109 0.000 0.954 128 R CA -0.223 55.861 56.100 -0.028 0.000 0.840 128 R CB 0.263 30.427 30.300 -0.226 0.000 1.164 128 R HN 0.681 nan 8.270 nan 0.000 0.472 129 N N 1.959 120.599 118.700 -0.100 0.000 2.402 129 N HA 0.573 5.313 4.740 -0.001 0.000 0.294 129 N C -1.350 174.067 175.510 -0.154 0.000 1.203 129 N CA -0.921 52.051 53.050 -0.130 0.000 0.838 129 N CB 2.498 40.911 38.487 -0.124 0.000 1.306 129 N HN 0.323 nan 8.380 nan 0.000 0.510 130 V N -2.062 117.770 119.914 -0.137 0.000 2.851 130 V HA 0.529 4.649 4.120 -0.001 0.000 0.307 130 V C -1.515 174.512 176.094 -0.111 0.000 1.129 130 V CA -0.772 61.444 62.300 -0.140 0.000 0.932 130 V CB 1.757 33.493 31.823 -0.145 0.000 1.024 130 V HN 0.824 nan 8.190 nan 0.000 0.426 131 Q N 3.468 123.208 119.800 -0.099 0.000 2.363 131 Q HA 0.720 5.059 4.340 -0.001 0.000 0.265 131 Q C -1.939 174.037 176.000 -0.040 0.000 1.032 131 Q CA -0.597 55.166 55.803 -0.067 0.000 0.746 131 Q CB 2.061 30.760 28.738 -0.064 0.000 1.237 131 Q HN 0.864 nan 8.270 nan 0.000 0.475 132 V N 4.223 124.111 119.914 -0.043 0.000 2.384 132 V HA 0.353 4.473 4.120 -0.001 0.000 0.287 132 V C -0.523 175.568 176.094 -0.004 0.000 1.020 132 V CA -0.682 61.598 62.300 -0.032 0.000 0.850 132 V CB 1.623 33.395 31.823 -0.085 0.000 0.987 132 V HN 0.784 nan 8.190 nan 0.000 0.436 133 D N 3.808 124.228 120.400 0.034 0.000 2.303 133 D HA 0.417 5.057 4.640 -0.001 0.000 0.236 133 D C -0.724 175.568 176.300 -0.014 0.000 1.068 133 D CA -0.130 53.898 54.000 0.046 0.000 0.830 133 D CB 2.623 43.507 40.800 0.140 0.000 1.109 133 D HN 0.263 nan 8.370 nan 0.000 0.496 134 V N 3.247 123.102 119.914 -0.098 0.000 2.326 134 V HA 0.208 4.328 4.120 -0.001 0.000 0.281 134 V C 0.105 176.148 176.094 -0.084 0.000 1.015 134 V CA -0.674 61.587 62.300 -0.065 0.000 0.823 134 V CB 1.690 33.477 31.823 -0.060 0.000 1.009 134 V HN 0.254 nan 8.190 nan 0.000 0.436 135 V N 4.092 123.989 119.914 -0.028 0.000 2.417 135 V HA 0.331 4.451 4.120 -0.001 0.000 0.291 135 V C 0.426 176.530 176.094 0.017 0.000 1.024 135 V CA -0.774 61.520 62.300 -0.009 0.000 0.861 135 V CB 1.790 33.623 31.823 0.017 0.000 0.985 135 V HN 0.916 nan 8.190 nan 0.000 0.436 136 E N 3.058 123.279 120.200 0.035 0.000 2.585 136 E HA 0.225 4.575 4.350 -0.001 0.000 0.252 136 E C 1.338 177.954 176.600 0.027 0.000 0.981 136 E CA 1.212 57.640 56.400 0.047 0.000 0.943 136 E CB 0.200 29.962 29.700 0.103 0.000 0.923 136 E HN 1.044 nan 8.360 nan 0.000 0.486 137 G N 4.575 113.389 108.800 0.023 0.000 2.320 137 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.242 137 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.242 137 G C 0.777 175.688 174.900 0.019 0.000 1.033 137 G CA 0.541 45.651 45.100 0.016 0.000 0.620 137 G HN 0.590 nan 8.290 nan 0.000 0.517 138 K N 0.947 121.361 120.400 0.023 0.000 2.440 138 K HA 0.496 4.816 4.320 -0.001 0.000 0.206 138 K C 1.438 178.061 176.600 0.038 0.000 1.025 138 K CA 0.519 56.822 56.287 0.027 0.000 1.135 138 K CB 0.706 33.220 32.500 0.024 0.000 0.856 138 K HN 1.379 nan 8.250 nan 0.000 0.502 139 G N 1.832 110.658 108.800 0.044 0.000 2.553 139 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.242 139 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.242 139 G C -0.555 174.390 174.900 0.075 0.000 1.277 139 G CA -0.636 44.504 45.100 0.068 0.000 0.910 139 G HN 0.170 nan 8.290 nan 0.000 0.576 140 I N 1.092 121.737 120.570 0.126 0.000 2.447 140 I HA 0.333 4.503 4.170 -0.001 0.000 0.287 140 I C -1.190 175.041 176.117 0.190 0.000 1.023 140 I CA -0.717 60.664 61.300 0.136 0.000 1.083 140 I CB 2.014 40.094 38.000 0.133 0.000 1.245 140 I HN 0.325 nan 8.210 nan 0.000 0.434 141 D N 7.412 127.888 120.400 0.127 0.000 2.193 141 D HA 0.605 5.245 4.640 -0.001 0.000 0.244 141 D C -0.423 175.963 176.300 0.144 0.000 1.064 141 D CA -0.017 54.062 54.000 0.131 0.000 0.845 141 D CB 2.500 43.350 40.800 0.083 0.000 1.148 141 D HN 0.279 nan 8.370 nan 0.000 0.464 142 I N 1.464 122.165 120.570 0.219 0.000 2.608 142 I HA 0.324 4.494 4.170 -0.001 0.000 0.295 142 I C -0.036 176.226 176.117 0.242 0.000 1.049 142 I CA -0.715 60.709 61.300 0.207 0.000 1.063 142 I CB 2.053 40.180 38.000 0.211 0.000 1.248 142 I HN -0.098 nan 8.210 nan 0.000 0.424 143 K N 3.509 123.968 120.400 0.099 0.000 2.640 143 K HA 0.475 4.794 4.320 -0.001 0.000 0.245 143 K C -1.190 175.302 176.600 -0.181 0.000 0.962 143 K CA -0.261 56.009 56.287 -0.028 0.000 0.896 143 K CB 1.688 34.144 32.500 -0.073 0.000 1.147 143 K HN 0.585 nan 8.250 nan 0.000 0.445 144 S N 0.902 116.374 115.700 -0.381 0.000 2.654 144 S HA 0.664 5.134 4.470 -0.001 0.000 0.283 144 S C -0.604 173.192 174.600 -1.340 0.000 1.180 144 S CA -0.725 57.060 58.200 -0.692 0.000 1.021 144 S CB 1.481 64.431 63.200 -0.417 0.000 1.018 144 S HN 0.701 nan 8.310 nan 0.000 0.532 145 S N 0.224 115.322 115.700 -1.003 0.000 2.636 145 S HA 0.697 5.167 4.470 -0.001 0.000 0.266 145 S C -1.862 172.621 174.600 -0.195 0.000 1.147 145 S CA -1.135 56.571 58.200 -0.823 0.000 0.815 145 S CB 0.317 63.247 63.200 -0.451 0.000 1.119 145 S HN 0.735 nan 8.310 nan 0.000 0.470 146 L N -0.728 120.509 121.223 0.023 0.000 2.401 146 L HA 1.028 5.368 4.340 -0.001 0.000 0.266 146 L C -0.387 176.522 176.870 0.065 0.000 0.991 146 L CA -0.565 54.387 54.840 0.186 0.000 0.818 146 L CB 1.737 44.007 42.059 0.351 0.000 1.321 146 L HN 1.099 nan 8.230 nan 0.000 0.413 147 S N -0.607 115.123 115.700 0.051 0.000 2.638 147 S HA 0.852 5.322 4.470 -0.001 0.000 0.274 147 S C 0.474 175.084 174.600 0.017 0.000 1.157 147 S CA -0.305 57.902 58.200 0.012 0.000 0.826 147 S CB 1.195 64.383 63.200 -0.020 0.000 1.139 147 S HN 2.258 nan 8.310 nan 0.000 0.474 148 G N -0.403 108.397 108.800 -0.000 0.000 2.160 148 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.251 148 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.251 148 G C -0.330 174.569 174.900 -0.000 0.000 1.008 148 G CA 0.311 45.410 45.100 -0.002 0.000 0.724 148 G HN 1.268 nan 8.290 nan 0.000 0.514 149 L N 2.284 123.504 121.223 -0.006 0.000 2.268 149 L HA 0.671 5.011 4.340 -0.001 0.000 0.289 149 L C 0.326 177.158 176.870 -0.062 0.000 1.064 149 L CA -0.155 54.672 54.840 -0.021 0.000 0.824 149 L CB 0.862 42.911 42.059 -0.017 0.000 1.202 149 L HN 0.088 nan 8.230 nan 0.000 0.433 150 T N 5.426 119.947 114.554 -0.055 0.000 2.749 150 T HA 0.639 4.989 4.350 -0.001 0.000 0.287 150 T C -0.306 174.338 174.700 -0.094 0.000 0.970 150 T CA -0.366 61.691 62.100 -0.072 0.000 0.980 150 T CB 1.149 69.997 68.868 -0.033 0.000 0.924 150 T HN 0.522 nan 8.240 nan 0.000 0.456 151 V N 2.068 121.880 119.914 -0.169 0.000 3.040 151 V HA 0.927 5.047 4.120 -0.001 0.000 0.312 151 V C -1.087 174.974 176.094 -0.055 0.000 1.115 151 V CA -1.202 60.990 62.300 -0.179 0.000 0.998 151 V CB 2.103 33.603 31.823 -0.537 0.000 1.042 151 V HN 0.858 nan 8.190 nan 0.000 0.433 152 L N 2.102 123.409 121.223 0.139 0.000 2.505 152 L HA 0.730 5.070 4.340 -0.001 0.000 0.259 152 L C -1.169 175.816 176.870 0.190 0.000 0.952 152 L CA -0.582 54.358 54.840 0.167 0.000 0.840 152 L CB 2.138 44.189 42.059 -0.013 0.000 1.358 152 L HN 1.061 nan 8.230 nan 0.000 0.409 153 K N 1.496 121.948 120.400 0.087 0.000 2.426 153 K HA 0.432 4.752 4.320 -0.001 0.000 0.254 153 K C 0.027 176.550 176.600 -0.129 0.000 0.936 153 K CA -0.223 56.014 56.287 -0.082 0.000 0.801 153 K CB 1.919 34.237 32.500 -0.303 0.000 1.139 153 K HN 0.564 nan 8.250 nan 0.000 0.424 154 S N 1.402 117.027 115.700 -0.124 0.000 2.481 154 S HA -0.054 4.415 4.470 -0.001 0.000 0.231 154 S C 0.767 175.299 174.600 -0.114 0.000 0.996 154 S CA 0.718 58.830 58.200 -0.147 0.000 0.942 154 S CB -0.124 63.015 63.200 -0.102 0.000 0.768 154 S HN 0.791 nan 8.310 nan 0.000 0.520 155 T N 0.118 114.620 114.554 -0.087 0.000 2.711 155 T HA 0.470 4.819 4.350 -0.001 0.000 0.302 155 T C -1.546 173.121 174.700 -0.055 0.000 1.373 155 T CA -0.466 61.607 62.100 -0.046 0.000 1.000 155 T CB 0.743 69.604 68.868 -0.012 0.000 1.483 155 T HN 0.039 nan 8.240 nan 0.000 0.499 156 N N 0.322 119.014 118.700 -0.013 0.000 2.862 156 N HA -0.110 4.629 4.740 -0.001 0.000 0.246 156 N C -1.217 174.276 175.510 -0.028 0.000 1.111 156 N CA 1.304 54.345 53.050 -0.015 0.000 0.688 156 N CB -1.318 37.138 38.487 -0.052 0.000 1.018 156 N HN 0.614 nan 8.380 nan 0.000 0.556 157 S N -0.420 115.285 115.700 0.008 0.000 2.572 157 S HA 0.704 5.173 4.470 -0.001 0.000 0.274 157 S C -1.038 173.611 174.600 0.081 0.000 1.150 157 S CA -0.552 57.656 58.200 0.014 0.000 0.944 157 S CB 1.123 64.306 63.200 -0.028 0.000 1.071 157 S HN 0.239 nan 8.310 nan 0.000 0.479 158 Q N 2.000 121.860 119.800 0.100 0.000 2.587 158 Q HA 0.744 5.084 4.340 -0.001 0.000 0.293 158 Q C -1.755 174.340 176.000 0.158 0.000 1.083 158 Q CA -0.889 54.997 55.803 0.139 0.000 0.792 158 Q CB 1.971 30.825 28.738 0.193 0.000 1.484 158 Q HN 0.531 nan 8.270 nan 0.000 0.446 159 F N 2.286 122.181 119.950 -0.092 0.000 3.395 159 F HA 0.462 4.989 4.527 -0.000 0.000 0.382 159 F C -2.125 173.687 175.800 0.019 0.000 1.264 159 F CA -0.453 57.478 58.000 -0.114 0.000 1.277 159 F CB 0.896 39.877 39.000 -0.033 0.000 1.780 159 F HN 0.674 nan 8.300 nan 0.000 0.691 160 W N 2.556 123.546 121.300 -0.517 0.000 3.018 160 W HA 0.619 5.279 4.660 -0.000 0.000 0.352 160 W C 0.467 176.626 176.519 -0.600 0.000 1.230 160 W CA -1.383 55.555 57.345 -0.677 0.000 1.162 160 W CB 0.962 29.833 29.460 -0.981 0.000 1.483 160 W HN 1.123 nan 8.180 nan 0.000 0.584 161 G N 0.794 109.424 108.800 -0.283 0.000 2.153 161 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.252 161 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.252 161 G C -0.338 174.340 174.900 -0.371 0.000 0.994 161 G CA 0.550 45.529 45.100 -0.202 0.000 0.698 161 G HN 0.863 nan 8.290 nan 0.000 0.521 162 F N -1.214 118.536 119.950 -0.333 0.000 2.370 162 F HA 0.750 5.276 4.527 -0.000 0.000 0.319 162 F C 0.870 176.597 175.800 -0.122 0.000 1.129 162 F CA -1.942 55.889 58.000 -0.281 0.000 1.109 162 F CB 0.679 39.420 39.000 -0.432 0.000 1.262 162 F HN 0.093 nan 8.300 nan 0.000 0.534 163 L N 2.672 124.001 121.223 0.176 0.000 2.559 163 L HA 0.158 4.498 4.340 -0.001 0.000 0.282 163 L C -0.330 176.657 176.870 0.196 0.000 1.232 163 L CA 0.386 55.303 54.840 0.127 0.000 0.885 163 L CB 0.170 42.300 42.059 0.118 0.000 1.131 163 L HN 0.747 nan 8.230 nan 0.000 0.498 164 R N 3.975 124.533 120.500 0.097 0.000 2.513 164 R HA 0.455 4.795 4.340 -0.001 0.000 0.301 164 R C -1.415 174.938 176.300 0.088 0.000 0.968 164 R CA -0.781 55.385 56.100 0.110 0.000 0.872 164 R CB 1.758 32.076 30.300 0.030 0.000 1.177 164 R HN 0.741 nan 8.270 nan 0.000 0.444 165 D N 0.107 120.573 120.400 0.110 0.000 2.921 165 D HA -0.058 4.582 4.640 -0.001 0.000 0.329 165 D C 0.441 176.762 176.300 0.036 0.000 1.293 165 D CA -0.717 53.332 54.000 0.081 0.000 0.964 165 D CB 0.124 40.999 40.800 0.125 0.000 1.435 165 D HN 0.391 nan 8.370 nan 0.000 0.548 166 E N -0.500 119.660 120.200 -0.066 0.000 2.533 166 E HA -0.160 4.190 4.350 -0.001 0.000 0.203 166 E C -0.128 176.239 176.600 -0.387 0.000 1.101 166 E CA 0.785 57.043 56.400 -0.236 0.000 0.894 166 E CB -0.515 28.989 29.700 -0.327 0.000 0.843 166 E HN 0.552 nan 8.360 nan 0.000 0.552 167 Y N 0.370 120.692 120.300 0.037 0.000 2.557 167 Y HA 0.245 4.794 4.550 -0.000 0.000 0.247 167 Y C 0.379 176.306 175.900 0.045 0.000 1.164 167 Y CA -0.224 57.897 58.100 0.035 0.000 1.218 167 Y CB 1.005 39.484 38.460 0.032 0.000 1.210 167 Y HN -0.125 nan 8.280 nan 0.000 0.529 168 T N -0.441 114.208 114.554 0.158 0.000 2.859 168 T HA 0.393 4.743 4.350 -0.001 0.000 0.281 168 T C 1.016 175.781 174.700 0.108 0.000 1.005 168 T CA 0.062 62.252 62.100 0.149 0.000 1.025 168 T CB 1.782 70.766 68.868 0.193 0.000 0.977 168 T HN 0.308 nan 8.240 nan 0.000 0.458 169 T N -0.521 114.095 114.554 0.103 0.000 3.074 169 T HA 0.184 4.534 4.350 -0.001 0.000 0.258 169 T C 0.403 175.154 174.700 0.085 0.000 0.891 169 T CA -0.403 61.741 62.100 0.075 0.000 0.867 169 T CB -0.278 68.617 68.868 0.044 0.000 1.261 169 T HN 0.319 nan 8.240 nan 0.000 0.537 170 L N 2.923 124.207 121.223 0.101 0.000 2.540 170 L HA 0.374 4.713 4.340 -0.001 0.000 0.276 170 L C -0.100 176.911 176.870 0.234 0.000 1.212 170 L CA 0.433 55.340 54.840 0.111 0.000 0.893 170 L CB 0.180 42.262 42.059 0.038 0.000 1.138 170 L HN 0.142 nan 8.230 nan 0.000 0.491 171 K N 4.423 124.936 120.400 0.189 0.000 2.156 171 K HA 0.280 4.600 4.320 -0.001 0.000 0.271 171 K C -0.341 176.426 176.600 0.278 0.000 0.995 171 K CA -0.512 55.900 56.287 0.208 0.000 0.890 171 K CB 0.807 33.393 32.500 0.143 0.000 1.073 171 K HN 0.631 nan 8.250 nan 0.000 0.454 172 E N 0.897 121.242 120.200 0.241 0.000 2.436 172 E HA -0.007 4.343 4.350 -0.001 0.000 0.262 172 E C -0.101 176.586 176.600 0.144 0.000 1.063 172 E CA 0.316 56.804 56.400 0.147 0.000 0.944 172 E CB 0.851 30.494 29.700 -0.096 0.000 0.950 172 E HN 0.357 nan 8.360 nan 0.000 0.444 173 T N 0.756 115.322 114.554 0.019 0.000 2.916 173 T HA 0.247 4.597 4.350 -0.001 0.000 0.305 173 T C -0.849 173.873 174.700 0.037 0.000 1.119 173 T CA -0.682 61.525 62.100 0.177 0.000 1.008 173 T CB 0.698 69.703 68.868 0.229 0.000 1.129 173 T HN 0.606 nan 8.240 nan 0.000 0.480 174 W N 1.566 122.982 121.300 0.194 0.000 3.008 174 W HA 0.291 4.950 4.660 -0.000 0.000 0.355 174 W C -0.019 176.592 176.519 0.153 0.000 1.095 174 W CA -0.245 57.210 57.345 0.184 0.000 1.738 174 W CB 0.707 30.198 29.460 0.053 0.000 1.091 174 W HN 0.600 nan 8.180 nan 0.000 0.574 175 D N 0.551 121.133 120.400 0.302 0.000 2.970 175 D HA 0.337 4.977 4.640 -0.001 0.000 0.230 175 D C -0.586 175.814 176.300 0.168 0.000 1.276 175 D CA -0.093 54.028 54.000 0.201 0.000 0.910 175 D CB 1.379 42.290 40.800 0.184 0.000 1.590 175 D HN 0.001 nan 8.370 nan 0.000 0.551 176 R N 1.799 122.361 120.500 0.102 0.000 2.741 176 R HA 0.542 4.881 4.340 -0.001 0.000 0.276 176 R C -1.204 175.073 176.300 -0.038 0.000 1.028 176 R CA -0.891 55.246 56.100 0.063 0.000 0.865 176 R CB 0.398 30.765 30.300 0.112 0.000 1.268 176 R HN 0.234 nan 8.270 nan 0.000 0.475 177 I N 1.539 122.036 120.570 -0.122 0.000 2.395 177 I HA 0.248 4.418 4.170 -0.001 0.000 0.289 177 I C -0.730 175.329 176.117 -0.097 0.000 1.023 177 I CA -0.957 60.213 61.300 -0.218 0.000 1.350 177 I CB 1.500 39.210 38.000 -0.484 0.000 1.409 177 I HN 0.394 nan 8.210 nan 0.000 0.507 178 L N 7.147 128.324 121.223 -0.076 0.000 2.345 178 L HA 0.476 4.816 4.340 -0.001 0.000 0.274 178 L C -0.461 176.468 176.870 0.098 0.000 0.999 178 L CA 0.242 55.098 54.840 0.027 0.000 0.849 178 L CB 1.248 43.334 42.059 0.046 0.000 1.220 178 L HN 0.539 nan 8.230 nan 0.000 0.422 179 S N 3.508 119.246 115.700 0.064 0.000 2.542 179 S HA 0.926 5.396 4.470 -0.001 0.000 0.293 179 S C -0.692 173.912 174.600 0.007 0.000 1.089 179 S CA -0.119 58.118 58.200 0.063 0.000 0.961 179 S CB 1.501 64.771 63.200 0.117 0.000 1.062 179 S HN 0.860 nan 8.310 nan 0.000 0.483 180 T N 2.021 116.540 114.554 -0.058 0.000 2.770 180 T HA 0.344 4.694 4.350 -0.001 0.000 0.323 180 T C -2.462 172.164 174.700 -0.124 0.000 1.683 180 T CA -0.636 61.406 62.100 -0.097 0.000 1.024 180 T CB 1.237 70.041 68.868 -0.107 0.000 1.557 180 T HN 0.635 nan 8.240 nan 0.000 0.494 181 D N 1.557 121.902 120.400 -0.092 0.000 2.163 181 D HA 0.548 5.188 4.640 -0.001 0.000 0.248 181 D C -0.401 175.860 176.300 -0.066 0.000 1.035 181 D CA -0.138 53.816 54.000 -0.076 0.000 0.872 181 D CB 1.976 42.746 40.800 -0.050 0.000 1.183 181 D HN 0.301 nan 8.370 nan 0.000 0.445 182 V N 2.185 122.066 119.914 -0.055 0.000 2.370 182 V HA 0.208 4.327 4.120 -0.001 0.000 0.283 182 V C 0.020 176.123 176.094 0.015 0.000 1.023 182 V CA -0.604 61.695 62.300 -0.002 0.000 0.857 182 V CB 1.787 33.613 31.823 0.004 0.000 0.985 182 V HN 0.439 nan 8.190 nan 0.000 0.443 183 D N 4.085 124.499 120.400 0.023 0.000 2.453 183 D HA 0.613 5.253 4.640 -0.001 0.000 0.238 183 D C -0.578 175.665 176.300 -0.094 0.000 1.088 183 D CA -0.067 53.919 54.000 -0.024 0.000 0.854 183 D CB 1.944 42.728 40.800 -0.028 0.000 1.076 183 D HN 0.684 nan 8.370 nan 0.000 0.533 184 A N 2.829 125.558 122.820 -0.153 0.000 2.331 184 A HA 0.669 4.989 4.320 -0.001 0.000 0.320 184 A C -0.399 177.069 177.584 -0.192 0.000 1.138 184 A CA -0.489 51.324 52.037 -0.373 0.000 0.790 184 A CB 1.635 20.373 19.000 -0.436 0.000 1.206 184 A HN 0.362 nan 8.150 nan 0.000 0.470 185 T N 2.688 117.110 114.554 -0.221 0.000 2.879 185 T HA 0.546 4.896 4.350 -0.001 0.000 0.290 185 T C -1.132 173.505 174.700 -0.105 0.000 0.993 185 T CA -0.049 61.881 62.100 -0.283 0.000 0.975 185 T CB 0.450 69.176 68.868 -0.237 0.000 0.981 185 T HN 0.723 nan 8.240 nan 0.000 0.439 186 W N 2.716 123.917 121.300 -0.164 0.000 2.471 186 W HA 0.716 5.376 4.660 -0.000 0.000 0.318 186 W C -0.297 176.077 176.519 -0.242 0.000 1.034 186 W CA -1.212 55.992 57.345 -0.235 0.000 1.224 186 W CB 0.622 29.888 29.460 -0.323 0.000 1.335 186 W HN 0.511 nan 8.180 nan 0.000 0.452 187 Q N 3.257 123.012 119.800 -0.075 0.000 2.296 187 Q HA 0.290 4.630 4.340 -0.001 0.000 0.257 187 Q C -0.941 175.033 176.000 -0.042 0.000 0.942 187 Q CA -0.430 55.345 55.803 -0.046 0.000 0.939 187 Q CB 0.799 29.527 28.738 -0.016 0.000 1.198 187 Q HN 0.642 nan 8.270 nan 0.000 0.429 188 W N 3.459 124.822 121.300 0.106 0.000 2.237 188 W HA 0.226 4.886 4.660 -0.001 0.000 0.335 188 W C 0.372 176.818 176.519 -0.121 0.000 1.230 188 W CA -0.435 56.962 57.345 0.087 0.000 1.253 188 W CB 0.554 30.192 29.460 0.298 0.000 1.129 188 W HN 0.478 nan 8.180 nan 0.000 0.590 189 K N 3.638 124.042 120.400 0.007 0.000 2.436 189 K HA -0.097 4.223 4.320 -0.001 0.000 0.275 189 K C 0.552 176.873 176.600 -0.465 0.000 0.999 189 K CA -0.470 55.704 56.287 -0.188 0.000 0.980 189 K CB 0.382 32.772 32.500 -0.183 0.000 0.919 189 K HN 0.550 nan 8.250 nan 0.000 0.484 190 N N 3.364 121.907 118.700 -0.262 0.000 2.293 190 N HA -0.100 4.640 4.740 -0.001 0.000 0.253 190 N C -1.263 174.047 175.510 -0.332 0.000 1.248 190 N CA 0.543 53.466 53.050 -0.211 0.000 0.845 190 N CB 0.103 38.551 38.487 -0.065 0.000 1.073 190 N HN 0.312 nan 8.380 nan 0.000 0.464 191 F N 1.007 121.001 119.950 0.074 0.000 2.421 191 F HA 0.177 4.704 4.527 -0.001 0.000 0.337 191 F C 1.865 177.696 175.800 0.051 0.000 1.105 191 F CA -0.677 57.365 58.000 0.070 0.000 1.049 191 F CB 1.587 40.629 39.000 0.070 0.000 1.139 191 F HN 0.565 nan 8.300 nan 0.000 0.479 192 S N 1.092 116.930 115.700 0.231 0.000 2.383 192 S HA 0.298 4.768 4.470 -0.001 0.000 0.227 192 S C 0.814 175.483 174.600 0.115 0.000 1.026 192 S CA 0.805 59.086 58.200 0.134 0.000 0.981 192 S CB -0.386 62.878 63.200 0.107 0.000 0.818 192 S HN 0.951 nan 8.310 nan 0.000 0.472 193 G N -0.618 108.259 108.800 0.127 0.000 2.561 193 G HA2 0.487 4.447 3.960 -0.001 0.000 0.310 193 G HA3 0.487 4.447 3.960 -0.001 0.000 0.310 193 G C -0.051 174.872 174.900 0.038 0.000 1.292 193 G CA -0.247 44.894 45.100 0.069 0.000 0.811 193 G HN 0.171 nan 8.290 nan 0.000 0.482 194 L N 0.029 121.252 121.223 0.002 0.000 2.093 194 L HA -0.059 4.281 4.340 -0.001 0.000 0.208 194 L C 2.963 179.811 176.870 -0.037 0.000 1.085 194 L CA 1.756 56.577 54.840 -0.032 0.000 0.755 194 L CB -0.120 41.919 42.059 -0.033 0.000 0.904 194 L HN 0.750 nan 8.230 nan 0.000 0.435 195 Q N -0.150 119.640 119.800 -0.017 0.000 2.084 195 Q HA -0.296 4.044 4.340 -0.001 0.000 0.202 195 Q C 1.993 177.977 176.000 -0.027 0.000 0.978 195 Q CA 1.989 57.779 55.803 -0.023 0.000 0.844 195 Q CB 0.043 28.775 28.738 -0.010 0.000 0.898 195 Q HN 0.523 nan 8.270 nan 0.000 0.426 196 E N -0.731 119.480 120.200 0.018 0.000 2.047 196 E HA -0.157 4.193 4.350 -0.001 0.000 0.191 196 E C 2.043 178.642 176.600 -0.002 0.000 0.987 196 E CA 1.144 57.589 56.400 0.074 0.000 0.799 196 E CB 0.146 29.990 29.700 0.239 0.000 0.752 196 E HN 0.182 nan 8.360 nan 0.000 0.449 197 V N 1.264 121.086 119.914 -0.154 0.000 2.255 197 V HA -0.302 3.817 4.120 -0.001 0.000 0.247 197 V C 2.472 178.469 176.094 -0.161 0.000 1.051 197 V CA 2.096 64.178 62.300 -0.363 0.000 1.018 197 V CB -0.517 31.100 31.823 -0.344 0.000 0.641 197 V HN 0.292 nan 8.190 nan 0.000 0.445 198 R N 0.422 120.857 120.500 -0.109 0.000 2.117 198 R HA -0.194 4.145 4.340 -0.001 0.000 0.243 198 R C 2.515 178.739 176.300 -0.127 0.000 1.143 198 R CA 1.860 57.909 56.100 -0.086 0.000 0.968 198 R CB -0.595 29.664 30.300 -0.068 0.000 0.863 198 R HN 0.696 nan 8.270 nan 0.000 0.444 199 S N -0.714 114.880 115.700 -0.177 0.000 2.481 199 S HA -0.115 4.355 4.470 -0.001 0.000 0.231 199 S C 1.107 175.465 174.600 -0.403 0.000 0.996 199 S CA 0.936 58.970 58.200 -0.276 0.000 0.942 199 S CB -0.117 62.892 63.200 -0.318 0.000 0.768 199 S HN 0.482 nan 8.310 nan 0.000 0.520 200 H N -0.506 118.416 119.070 -0.247 0.000 2.594 200 H HA 0.430 4.986 4.556 -0.001 0.000 0.279 200 H C 1.618 176.537 175.328 -0.682 0.000 1.042 200 H CA 0.143 55.953 56.048 -0.397 0.000 1.177 200 H CB 0.444 29.951 29.762 -0.426 0.000 1.524 200 H HN 0.171 nan 8.280 nan 0.000 0.537 201 V N 1.839 121.538 119.914 -0.358 0.000 2.277 201 V HA -0.270 3.849 4.120 -0.001 0.000 0.255 201 V C -0.545 175.400 176.094 -0.247 0.000 1.074 201 V CA 2.262 64.413 62.300 -0.248 0.000 1.058 201 V CB -0.799 30.990 31.823 -0.056 0.000 0.656 201 V HN 0.422 nan 8.190 nan 0.000 0.449 202 P HA -0.135 nan 4.420 nan 0.000 0.218 202 P C 1.574 178.829 177.300 -0.074 0.000 1.149 202 P CA 1.325 64.376 63.100 -0.082 0.000 0.817 202 P CB -0.068 31.599 31.700 -0.055 0.000 0.785 203 K N -1.653 118.622 120.400 -0.209 0.000 2.097 203 K HA -0.102 4.218 4.320 -0.001 0.000 0.205 203 K C 1.825 178.491 176.600 0.111 0.000 1.050 203 K CA 1.166 57.404 56.287 -0.080 0.000 0.938 203 K CB -0.516 31.921 32.500 -0.105 0.000 0.718 203 K HN 0.084 nan 8.250 nan 0.000 0.442 204 F N 2.243 122.284 119.950 0.153 0.000 2.011 204 F HA -0.246 4.281 4.527 -0.000 0.000 0.296 204 F C 2.114 178.119 175.800 0.341 0.000 1.144 204 F CA 1.339 59.491 58.000 0.253 0.000 1.185 204 F CB -1.144 37.884 39.000 0.047 0.000 0.961 204 F HN 0.020 nan 8.300 nan 0.000 0.485 205 D N 0.053 120.698 120.400 0.408 0.000 2.133 205 D HA -0.166 4.474 4.640 -0.001 0.000 0.195 205 D C 2.291 178.839 176.300 0.412 0.000 0.997 205 D CA 1.565 55.775 54.000 0.350 0.000 0.840 205 D CB -0.728 40.200 40.800 0.213 0.000 0.947 205 D HN 0.242 nan 8.370 nan 0.000 0.452 206 A N 0.224 123.221 122.820 0.294 0.000 1.877 206 A HA -0.170 4.150 4.320 -0.001 0.000 0.216 206 A C 2.361 180.060 177.584 0.190 0.000 1.186 206 A CA 2.308 54.473 52.037 0.213 0.000 0.620 206 A CB -0.958 18.127 19.000 0.141 0.000 0.822 206 A HN 0.266 nan 8.150 nan 0.000 0.443 207 T N -1.627 113.078 114.554 0.251 0.000 2.788 207 T HA -0.199 4.150 4.350 -0.001 0.000 0.268 207 T C 1.479 176.139 174.700 -0.066 0.000 1.044 207 T CA 1.419 63.567 62.100 0.081 0.000 1.139 207 T CB -0.370 68.626 68.868 0.214 0.000 0.867 207 T HN 0.752 nan 8.240 nan 0.000 0.454 208 W N 2.353 123.698 121.300 0.075 0.000 2.354 208 W HA -0.033 4.626 4.660 -0.000 0.000 0.315 208 W C 2.591 179.100 176.519 -0.017 0.000 1.206 208 W CA 1.195 58.603 57.345 0.105 0.000 1.290 208 W CB -0.721 28.955 29.460 0.359 0.000 1.152 208 W HN 0.214 nan 8.180 nan 0.000 0.489 209 A N 0.021 122.856 122.820 0.026 0.000 1.948 209 A HA -0.245 4.075 4.320 -0.001 0.000 0.220 209 A C 1.900 179.295 177.584 -0.314 0.000 1.177 209 A CA 2.636 54.497 52.037 -0.294 0.000 0.636 209 A CB -1.440 17.604 19.000 0.074 0.000 0.815 209 A HN 0.389 nan 8.150 nan 0.000 0.449 210 T N -0.034 114.388 114.554 -0.219 0.000 2.777 210 T HA 0.019 4.369 4.350 -0.001 0.000 0.266 210 T C 2.240 176.747 174.700 -0.322 0.000 1.040 210 T CA 1.535 63.499 62.100 -0.227 0.000 1.141 210 T CB -0.417 68.335 68.868 -0.193 0.000 0.868 210 T HN 0.620 nan 8.240 nan 0.000 0.444 211 A N 1.465 123.987 122.820 -0.497 0.000 1.902 211 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 211 A C 2.278 179.649 177.584 -0.354 0.000 1.181 211 A CA 1.806 53.521 52.037 -0.537 0.000 0.623 211 A CB -0.537 17.842 19.000 -1.035 0.000 0.818 211 A HN 0.410 nan 8.150 nan 0.000 0.443 212 R N -0.071 120.145 120.500 -0.473 0.000 2.066 212 R HA -0.177 4.163 4.340 -0.001 0.000 0.232 212 R C 2.280 178.437 176.300 -0.238 0.000 1.131 212 R CA 1.804 57.669 56.100 -0.392 0.000 0.955 212 R CB -0.310 29.587 30.300 -0.672 0.000 0.851 212 R HN 0.755 nan 8.270 nan 0.000 0.432 213 E N -0.230 119.827 120.200 -0.239 0.000 2.077 213 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 213 E C 1.757 178.300 176.600 -0.094 0.000 0.989 213 E CA 1.581 57.897 56.400 -0.141 0.000 0.800 213 E CB -0.053 29.570 29.700 -0.127 0.000 0.746 213 E HN 0.206 nan 8.360 nan 0.000 0.452 214 V N 1.245 121.094 119.914 -0.109 0.000 2.343 214 V HA -0.249 3.870 4.120 -0.001 0.000 0.247 214 V C 2.396 178.473 176.094 -0.029 0.000 1.051 214 V CA 2.189 64.447 62.300 -0.070 0.000 1.036 214 V CB -0.749 31.023 31.823 -0.086 0.000 0.654 214 V HN 0.451 nan 8.190 nan 0.000 0.451 215 T N 0.477 115.023 114.554 -0.015 0.000 2.643 215 T HA -0.163 4.187 4.350 -0.001 0.000 0.264 215 T C 1.873 176.601 174.700 0.048 0.000 1.045 215 T CA 1.487 63.608 62.100 0.035 0.000 1.155 215 T CB -0.359 68.553 68.868 0.074 0.000 0.863 215 T HN 0.143 nan 8.240 nan 0.000 0.420 216 L N 1.363 122.598 121.223 0.020 0.000 1.970 216 L HA -0.057 4.283 4.340 -0.001 0.000 0.212 216 L C 2.481 179.413 176.870 0.104 0.000 1.071 216 L CA 1.715 56.596 54.840 0.068 0.000 0.751 216 L CB -1.128 40.943 42.059 0.019 0.000 0.889 216 L HN 0.242 nan 8.230 nan 0.000 0.432 217 K N -1.031 119.392 120.400 0.038 0.000 2.020 217 K HA -0.209 4.111 4.320 -0.001 0.000 0.212 217 K C 1.975 178.590 176.600 0.024 0.000 1.050 217 K CA 2.200 58.500 56.287 0.021 0.000 0.929 217 K CB -0.206 32.291 32.500 -0.007 0.000 0.714 217 K HN 0.300 nan 8.250 nan 0.000 0.443 218 T N 0.717 115.287 114.554 0.026 0.000 2.746 218 T HA -0.155 4.195 4.350 -0.001 0.000 0.267 218 T C 1.385 176.107 174.700 0.037 0.000 1.039 218 T CA 1.437 63.545 62.100 0.013 0.000 1.142 218 T CB -0.391 68.473 68.868 -0.007 0.000 0.866 218 T HN 0.316 nan 8.240 nan 0.000 0.444 219 F N 2.319 122.233 119.950 -0.059 0.000 2.075 219 F HA -0.008 4.519 4.527 -0.000 0.000 0.297 219 F C 2.459 178.235 175.800 -0.040 0.000 1.113 219 F CA 1.110 59.078 58.000 -0.055 0.000 1.218 219 F CB -0.863 38.108 39.000 -0.050 0.000 0.984 219 F HN 0.136 nan 8.300 nan 0.000 0.472 220 A N -0.008 122.751 122.820 -0.101 0.000 1.877 220 A HA -0.195 4.125 4.320 -0.001 0.000 0.216 220 A C 2.138 179.616 177.584 -0.176 0.000 1.186 220 A CA 1.953 53.879 52.037 -0.185 0.000 0.620 220 A CB -0.893 18.099 19.000 -0.013 0.000 0.822 220 A HN 0.588 nan 8.150 nan 0.000 0.443 221 E N -0.425 119.715 120.200 -0.100 0.000 2.216 221 E HA -0.067 4.283 4.350 -0.001 0.000 0.192 221 E C -0.115 176.437 176.600 -0.080 0.000 0.988 221 E CA 0.188 56.543 56.400 -0.074 0.000 0.834 221 E CB -0.006 29.670 29.700 -0.039 0.000 0.772 221 E HN 0.462 nan 8.360 nan 0.000 0.479 222 D N 1.456 121.797 120.400 -0.098 0.000 2.358 222 D HA -0.031 4.609 4.640 -0.001 0.000 0.258 222 D C -0.514 175.733 176.300 -0.088 0.000 1.223 222 D CA 0.083 54.037 54.000 -0.076 0.000 0.886 222 D CB 0.258 41.021 40.800 -0.061 0.000 1.120 222 D HN -0.124 nan 8.370 nan 0.000 0.482 223 N N 2.618 121.294 118.700 -0.040 0.000 2.719 223 N HA 0.039 4.779 4.740 -0.001 0.000 0.243 223 N C -0.653 174.865 175.510 0.012 0.000 1.104 223 N CA -0.255 52.786 53.050 -0.014 0.000 0.981 223 N CB 0.137 38.636 38.487 0.020 0.000 1.290 223 N HN 0.335 nan 8.380 nan 0.000 0.513 224 S N 1.745 117.440 115.700 -0.009 0.000 2.713 224 S HA 0.768 5.238 4.470 -0.001 0.000 0.277 224 S C 0.641 175.249 174.600 0.014 0.000 1.168 224 S CA -0.156 58.043 58.200 -0.002 0.000 0.994 224 S CB 1.847 65.035 63.200 -0.021 0.000 1.054 224 S HN 0.395 nan 8.310 nan 0.000 0.555 225 A N -0.243 122.558 122.820 -0.032 0.000 2.733 225 A HA 0.577 4.897 4.320 -0.001 0.000 0.232 225 A C 0.312 177.867 177.584 -0.047 0.000 1.251 225 A CA -0.134 51.838 52.037 -0.107 0.000 1.015 225 A CB 0.154 18.930 19.000 -0.374 0.000 1.291 225 A HN 0.751 nan 8.150 nan 0.000 0.595 226 S N -0.248 115.438 115.700 -0.023 0.000 2.737 226 S HA 0.354 4.824 4.470 -0.001 0.000 0.269 226 S C 0.809 175.402 174.600 -0.012 0.000 1.150 226 S CA -0.246 57.956 58.200 0.003 0.000 1.077 226 S CB 1.261 64.438 63.200 -0.037 0.000 1.075 226 S HN 0.256 nan 8.310 nan 0.000 0.476 227 V N 4.865 124.764 119.914 -0.026 0.000 2.490 227 V HA -0.188 3.932 4.120 -0.001 0.000 0.250 227 V C 2.291 178.372 176.094 -0.022 0.000 1.061 227 V CA 1.908 64.191 62.300 -0.028 0.000 1.064 227 V CB -0.495 31.296 31.823 -0.053 0.000 0.670 227 V HN 0.715 nan 8.190 nan 0.000 0.461 228 Q N 0.259 120.051 119.800 -0.015 0.000 2.050 228 Q HA -0.121 4.218 4.340 -0.001 0.000 0.202 228 Q C 2.375 178.386 176.000 0.018 0.000 0.980 228 Q CA 2.077 57.880 55.803 0.001 0.000 0.840 228 Q CB -0.681 28.057 28.738 -0.001 0.000 0.898 228 Q HN 0.646 nan 8.270 nan 0.000 0.424 229 A N -0.120 122.701 122.820 0.001 0.000 1.969 229 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 229 A C 2.191 179.803 177.584 0.046 0.000 1.169 229 A CA 1.815 53.864 52.037 0.019 0.000 0.635 229 A CB -0.864 18.125 19.000 -0.018 0.000 0.810 229 A HN 0.404 nan 8.150 nan 0.000 0.445 230 T N 1.207 115.763 114.554 0.005 0.000 2.708 230 T HA -0.192 4.158 4.350 -0.001 0.000 0.266 230 T C 1.979 176.635 174.700 -0.072 0.000 1.037 230 T CA 1.927 64.017 62.100 -0.017 0.000 1.146 230 T CB -0.464 68.398 68.868 -0.010 0.000 0.865 230 T HN 0.726 nan 8.240 nan 0.000 0.435 231 M N -0.277 119.253 119.600 -0.116 0.000 2.319 231 M HA 0.071 4.551 4.480 -0.001 0.000 0.265 231 M C 2.210 178.396 176.300 -0.190 0.000 1.068 231 M CA 1.489 56.601 55.300 -0.313 0.000 1.118 231 M CB -0.874 31.525 32.600 -0.335 0.000 1.395 231 M HN 0.164 nan 8.290 nan 0.000 0.435 232 Y N 2.240 122.465 120.300 -0.125 0.000 2.242 232 Y HA -0.088 4.462 4.550 -0.001 0.000 0.291 232 Y C 2.119 177.983 175.900 -0.059 0.000 1.137 232 Y CA 1.696 59.759 58.100 -0.063 0.000 1.181 232 Y CB -0.062 38.376 38.460 -0.037 0.000 0.989 232 Y HN 0.167 nan 8.280 nan 0.000 0.527 233 K N -0.459 119.953 120.400 0.020 0.000 2.148 233 K HA -0.167 4.153 4.320 -0.001 0.000 0.204 233 K C 2.033 178.561 176.600 -0.119 0.000 1.050 233 K CA 1.729 57.992 56.287 -0.039 0.000 0.942 233 K CB -0.207 32.297 32.500 0.006 0.000 0.724 233 K HN 0.412 nan 8.250 nan 0.000 0.446 234 M N 0.292 119.797 119.600 -0.159 0.000 2.175 234 M HA -0.105 4.375 4.480 -0.001 0.000 0.264 234 M C 2.351 178.613 176.300 -0.063 0.000 1.063 234 M CA 1.407 56.616 55.300 -0.151 0.000 1.119 234 M CB -0.163 32.220 32.600 -0.362 0.000 1.377 234 M HN 0.192 nan 8.290 nan 0.000 0.415 235 A N -0.087 122.679 122.820 -0.090 0.000 1.929 235 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 235 A C 1.912 179.396 177.584 -0.167 0.000 1.176 235 A CA 1.345 53.361 52.037 -0.035 0.000 0.628 235 A CB -0.532 18.442 19.000 -0.044 0.000 0.816 235 A HN 0.472 nan 8.150 nan 0.000 0.444 236 E N -0.265 119.763 120.200 -0.287 0.000 2.031 236 E HA -0.257 4.093 4.350 -0.001 0.000 0.193 236 E C 2.288 178.801 176.600 -0.145 0.000 0.994 236 E CA 1.583 57.831 56.400 -0.253 0.000 0.800 236 E CB -0.223 29.319 29.700 -0.263 0.000 0.752 236 E HN 0.724 nan 8.360 nan 0.000 0.447 237 Q N 0.295 120.023 119.800 -0.119 0.000 2.096 237 Q HA -0.181 4.158 4.340 -0.001 0.000 0.204 237 Q C 2.224 178.159 176.000 -0.107 0.000 0.982 237 Q CA 1.242 56.989 55.803 -0.093 0.000 0.850 237 Q CB -0.119 28.572 28.738 -0.079 0.000 0.901 237 Q HN 0.321 nan 8.270 nan 0.000 0.422 238 I N 0.168 120.667 120.570 -0.119 0.000 2.202 238 I HA -0.287 3.882 4.170 -0.001 0.000 0.242 238 I C 2.095 178.115 176.117 -0.162 0.000 1.091 238 I CA 1.003 62.204 61.300 -0.165 0.000 1.368 238 I CB -0.160 37.734 38.000 -0.177 0.000 1.058 238 I HN 0.208 nan 8.210 nan 0.000 0.410 239 L N 0.320 121.463 121.223 -0.133 0.000 2.079 239 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 239 L C 2.727 179.539 176.870 -0.097 0.000 1.081 239 L CA 1.394 56.163 54.840 -0.117 0.000 0.752 239 L CB -0.639 41.358 42.059 -0.103 0.000 0.896 239 L HN 0.286 nan 8.230 nan 0.000 0.433 240 A N -0.213 122.554 122.820 -0.089 0.000 1.968 240 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 240 A C 2.260 179.808 177.584 -0.061 0.000 1.169 240 A CA 0.978 52.975 52.037 -0.066 0.000 0.638 240 A CB -0.276 18.688 19.000 -0.059 0.000 0.812 240 A HN 0.338 nan 8.150 nan 0.000 0.446 241 R N -1.469 118.983 120.500 -0.079 0.000 2.276 241 R HA 0.066 4.406 4.340 -0.001 0.000 0.196 241 R C 0.124 176.385 176.300 -0.065 0.000 0.961 241 R CA 0.509 56.567 56.100 -0.070 0.000 1.024 241 R CB 0.104 30.354 30.300 -0.085 0.000 0.940 241 R HN 0.438 nan 8.270 nan 0.000 0.480 242 Q N 0.487 120.235 119.800 -0.088 0.000 2.337 242 Q HA 0.091 4.431 4.340 -0.001 0.000 0.260 242 Q C -0.016 175.946 176.000 -0.063 0.000 0.982 242 Q CA -0.203 55.556 55.803 -0.073 0.000 0.734 242 Q CB 1.928 30.578 28.738 -0.147 0.000 1.272 242 Q HN -0.144 nan 8.270 nan 0.000 0.461 243 Q N 3.218 123.010 119.800 -0.013 0.000 2.167 243 Q HA -0.009 4.331 4.340 -0.001 0.000 0.202 243 Q C 0.819 176.820 176.000 0.002 0.000 0.970 243 Q CA 1.200 56.999 55.803 -0.006 0.000 0.855 243 Q CB 0.144 28.891 28.738 0.015 0.000 0.911 243 Q HN 0.714 nan 8.270 nan 0.000 0.438 244 L N 0.351 121.603 121.223 0.048 0.000 2.275 244 L HA -0.011 4.329 4.340 -0.001 0.000 0.215 244 L C 0.376 177.274 176.870 0.047 0.000 1.119 244 L CA 0.823 55.727 54.840 0.107 0.000 0.790 244 L CB -0.711 41.541 42.059 0.321 0.000 0.919 244 L HN 0.251 nan 8.230 nan 0.000 0.443 245 I N -0.154 120.347 120.570 -0.115 0.000 2.634 245 I HA -0.056 4.113 4.170 -0.001 0.000 0.284 245 I C 1.550 177.606 176.117 -0.103 0.000 1.124 245 I CA 0.485 61.654 61.300 -0.218 0.000 1.417 245 I CB 0.704 38.523 38.000 -0.303 0.000 1.396 245 I HN 0.250 nan 8.210 nan 0.000 0.571 246 E N 2.363 122.516 120.200 -0.079 0.000 2.206 246 E HA 0.038 4.388 4.350 -0.001 0.000 0.195 246 E C -0.048 176.529 176.600 -0.039 0.000 0.935 246 E CA 0.591 56.963 56.400 -0.046 0.000 0.875 246 E CB 0.748 30.430 29.700 -0.030 0.000 0.841 246 E HN 0.827 nan 8.360 nan 0.000 0.477 247 T N -1.821 112.710 114.554 -0.039 0.000 2.894 247 T HA 0.569 4.918 4.350 -0.001 0.000 0.309 247 T C -0.720 173.973 174.700 -0.012 0.000 1.208 247 T CA -0.856 61.231 62.100 -0.022 0.000 1.016 247 T CB 2.197 71.059 68.868 -0.010 0.000 1.192 247 T HN -0.182 nan 8.240 nan 0.000 0.491 248 V N 1.559 121.474 119.914 0.002 0.000 2.540 248 V HA 0.680 4.800 4.120 -0.001 0.000 0.302 248 V C -0.361 175.751 176.094 0.030 0.000 1.035 248 V CA -0.677 61.637 62.300 0.024 0.000 0.873 248 V CB 1.558 33.401 31.823 0.033 0.000 0.992 248 V HN 1.078 nan 8.190 nan 0.000 0.428 249 E N 3.263 123.446 120.200 -0.029 0.000 2.234 249 E HA 0.570 4.920 4.350 -0.001 0.000 0.266 249 E C -2.052 174.477 176.600 -0.119 0.000 0.877 249 E CA -0.533 55.856 56.400 -0.018 0.000 0.758 249 E CB 1.785 31.465 29.700 -0.034 0.000 1.170 249 E HN 0.606 nan 8.360 nan 0.000 0.415 250 Y N 1.486 121.798 120.300 0.021 0.000 2.468 250 Y HA 0.452 5.001 4.550 -0.000 0.000 0.342 250 Y C -0.215 175.686 175.900 0.002 0.000 1.021 250 Y CA -0.557 57.552 58.100 0.016 0.000 1.079 250 Y CB 2.546 41.016 38.460 0.016 0.000 1.226 250 Y HN 0.408 nan 8.280 nan 0.000 0.460 251 S N 4.070 119.861 115.700 0.152 0.000 2.775 251 S HA 0.546 5.016 4.470 -0.001 0.000 0.277 251 S C -1.758 172.882 174.600 0.067 0.000 1.156 251 S CA -0.583 57.662 58.200 0.075 0.000 1.081 251 S CB -0.064 63.148 63.200 0.020 0.000 1.054 251 S HN 0.593 nan 8.310 nan 0.000 0.482 252 L N 6.197 127.450 121.223 0.049 0.000 2.295 252 L HA 0.479 4.819 4.340 -0.001 0.000 0.281 252 L C -2.497 174.356 176.870 -0.028 0.000 1.018 252 L CA -2.110 52.736 54.840 0.010 0.000 0.841 252 L CB 1.771 43.831 42.059 0.002 0.000 1.218 252 L HN 0.414 nan 8.230 nan 0.000 0.424 253 P HA 0.159 nan 4.420 nan 0.000 0.283 253 P C -0.667 176.570 177.300 -0.105 0.000 1.412 253 P CA -0.410 62.651 63.100 -0.065 0.000 0.912 253 P CB 0.396 32.063 31.700 -0.055 0.000 1.132 254 N N 3.666 122.278 118.700 -0.147 0.000 2.458 254 N HA 0.037 4.777 4.740 -0.001 0.000 0.258 254 N C -0.053 175.234 175.510 -0.372 0.000 1.219 254 N CA 0.396 53.295 53.050 -0.252 0.000 0.902 254 N CB 0.875 39.166 38.487 -0.326 0.000 1.076 254 N HN 0.264 nan 8.380 nan 0.000 0.455 255 K N 2.653 122.878 120.400 -0.291 0.000 2.394 255 K HA 0.272 4.592 4.320 -0.001 0.000 0.260 255 K C -0.756 175.742 176.600 -0.170 0.000 0.967 255 K CA -0.681 55.469 56.287 -0.228 0.000 0.855 255 K CB 1.285 33.761 32.500 -0.041 0.000 1.101 255 K HN 0.444 nan 8.250 nan 0.000 0.433 256 H N 2.021 121.081 119.070 -0.018 0.000 2.525 256 H HA 0.176 4.732 4.556 -0.001 0.000 0.339 256 H C -0.746 174.534 175.328 -0.080 0.000 1.109 256 H CA 0.049 56.121 56.048 0.040 0.000 1.352 256 H CB 0.634 30.402 29.762 0.011 0.000 1.461 256 H HN 0.434 nan 8.280 nan 0.000 0.533 257 Y N 2.204 122.633 120.300 0.216 0.000 2.326 257 Y HA 0.179 4.729 4.550 -0.000 0.000 0.331 257 Y C -0.413 175.811 175.900 0.540 0.000 0.962 257 Y CA -0.686 57.542 58.100 0.213 0.000 1.167 257 Y CB 0.688 39.169 38.460 0.035 0.000 1.148 257 Y HN 0.398 nan 8.280 nan 0.000 0.463 258 F N 1.688 121.841 119.950 0.339 0.000 2.379 258 F HA 0.324 4.850 4.527 -0.000 0.000 0.332 258 F C 0.741 176.773 175.800 0.387 0.000 1.096 258 F CA -1.651 56.532 58.000 0.305 0.000 1.105 258 F CB 0.968 40.062 39.000 0.157 0.000 1.189 258 F HN 0.439 nan 8.300 nan 0.000 0.515 259 E N 1.894 122.332 120.200 0.397 0.000 2.343 259 E HA 0.366 4.716 4.350 -0.001 0.000 0.269 259 E C -0.828 175.792 176.600 0.032 0.000 1.047 259 E CA -0.277 56.155 56.400 0.054 0.000 0.874 259 E CB 1.049 30.774 29.700 0.041 0.000 1.033 259 E HN 0.362 nan 8.360 nan 0.000 0.409 260 I N 2.672 123.195 120.570 -0.078 0.000 2.355 260 I HA 0.105 4.275 4.170 -0.001 0.000 0.288 260 I C -0.489 175.637 176.117 0.015 0.000 0.999 260 I CA -0.694 60.618 61.300 0.020 0.000 1.163 260 I CB 1.405 39.425 38.000 0.034 0.000 1.316 260 I HN 0.420 nan 8.210 nan 0.000 0.454 261 D N 7.251 127.704 120.400 0.087 0.000 2.336 261 D HA 0.238 4.878 4.640 -0.001 0.000 0.249 261 D C 0.261 176.675 176.300 0.189 0.000 1.213 261 D CA 0.078 54.143 54.000 0.108 0.000 0.870 261 D CB 0.853 41.733 40.800 0.134 0.000 1.076 261 D HN 0.452 nan 8.370 nan 0.000 0.483 262 L N 2.975 124.199 121.223 0.002 0.000 2.857 262 L HA 0.093 4.433 4.340 -0.001 0.000 0.249 262 L C 2.074 178.683 176.870 -0.437 0.000 1.172 262 L CA -0.113 54.554 54.840 -0.288 0.000 0.980 262 L CB -0.063 41.828 42.059 -0.281 0.000 1.299 262 L HN 0.402 nan 8.230 nan 0.000 0.535 263 S N 0.457 116.079 115.700 -0.129 0.000 2.419 263 S HA -0.201 4.269 4.470 -0.001 0.000 0.235 263 S C 1.708 176.280 174.600 -0.046 0.000 1.019 263 S CA 0.855 59.015 58.200 -0.067 0.000 0.982 263 S CB -0.584 62.633 63.200 0.028 0.000 0.789 263 S HN 0.727 nan 8.310 nan 0.000 0.490 264 W N 1.523 122.853 121.300 0.051 0.000 2.611 264 W HA 0.153 4.813 4.660 -0.001 0.000 0.251 264 W C 0.708 177.271 176.519 0.074 0.000 1.265 264 W CA 0.480 57.855 57.345 0.050 0.000 1.295 264 W CB -1.098 28.393 29.460 0.051 0.000 1.129 264 W HN 0.508 nan 8.180 nan 0.000 0.630 265 H N 1.964 120.625 119.070 -0.682 0.000 2.643 265 H HA 0.239 4.795 4.556 -0.000 0.000 0.259 265 H C 0.381 175.521 175.328 -0.314 0.000 1.298 265 H CA -0.526 55.164 56.048 -0.597 0.000 1.301 265 H CB -0.378 28.719 29.762 -1.109 0.000 1.422 265 H HN -0.030 nan 8.280 nan 0.000 0.521 266 K N 3.299 123.483 120.400 -0.360 0.000 3.117 266 K HA -0.185 4.135 4.320 -0.001 0.000 0.269 266 K C 0.793 177.312 176.600 -0.136 0.000 1.098 266 K CA 0.609 56.748 56.287 -0.247 0.000 0.785 266 K CB -1.743 30.575 32.500 -0.302 0.000 1.242 266 K HN 1.051 nan 8.250 nan 0.000 0.491 267 G N 0.337 109.074 108.800 -0.106 0.000 2.321 267 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.287 267 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.287 267 G C 0.077 174.934 174.900 -0.072 0.000 1.018 267 G CA 0.226 45.286 45.100 -0.067 0.000 0.855 267 G HN 0.255 nan 8.290 nan 0.000 0.507 268 L N 0.574 121.735 121.223 -0.104 0.000 2.534 268 L HA 0.248 4.587 4.340 -0.001 0.000 0.271 268 L C 0.542 177.364 176.870 -0.080 0.000 1.178 268 L CA 0.169 54.953 54.840 -0.092 0.000 0.907 268 L CB 0.595 42.579 42.059 -0.125 0.000 1.164 268 L HN 0.306 nan 8.230 nan 0.000 0.482 269 Q N 4.396 124.164 119.800 -0.054 0.000 2.360 269 Q HA 0.224 4.564 4.340 -0.001 0.000 0.254 269 Q C -0.060 175.911 176.000 -0.047 0.000 0.975 269 Q CA 0.060 55.839 55.803 -0.040 0.000 0.912 269 Q CB 0.757 29.482 28.738 -0.023 0.000 1.212 269 Q HN 0.505 nan 8.270 nan 0.000 0.452 270 N N 1.060 119.726 118.700 -0.057 0.000 2.390 270 N HA 0.029 4.769 4.740 -0.001 0.000 0.259 270 N C -1.358 174.087 175.510 -0.109 0.000 1.395 270 N CA 0.064 53.060 53.050 -0.089 0.000 0.852 270 N CB 0.871 39.292 38.487 -0.110 0.000 1.371 270 N HN 0.513 nan 8.380 nan 0.000 0.491 271 T N -4.060 110.463 114.554 -0.051 0.000 2.916 271 T HA 0.769 5.119 4.350 -0.001 0.000 0.292 271 T C 0.968 175.682 174.700 0.022 0.000 1.055 271 T CA -0.118 61.967 62.100 -0.025 0.000 1.009 271 T CB 1.722 70.592 68.868 0.004 0.000 1.118 271 T HN 0.211 nan 8.240 nan 0.000 0.497 272 G N 1.926 110.766 108.800 0.067 0.000 2.651 272 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.315 272 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.315 272 G C 0.814 175.775 174.900 0.103 0.000 1.258 272 G CA 0.904 46.063 45.100 0.099 0.000 1.002 272 G HN 1.003 nan 8.290 nan 0.000 0.551 273 K N 0.785 121.232 120.400 0.077 0.000 2.280 273 K HA 0.003 4.322 4.320 -0.001 0.000 0.202 273 K C 2.092 178.729 176.600 0.061 0.000 1.047 273 K CA 1.753 58.083 56.287 0.070 0.000 0.942 273 K CB -0.227 32.300 32.500 0.046 0.000 0.739 273 K HN 0.481 nan 8.250 nan 0.000 0.457 274 N N -0.367 118.359 118.700 0.042 0.000 2.280 274 N HA 0.125 4.865 4.740 -0.001 0.000 0.192 274 N C -0.721 174.795 175.510 0.009 0.000 1.109 274 N CA -0.043 53.020 53.050 0.023 0.000 0.855 274 N CB 0.769 39.258 38.487 0.004 0.000 0.974 274 N HN 0.066 nan 8.380 nan 0.000 0.482 275 A N 0.784 123.614 122.820 0.016 0.000 2.548 275 A HA 0.026 4.346 4.320 -0.001 0.000 0.247 275 A C 0.805 178.405 177.584 0.026 0.000 1.067 275 A CA 0.514 52.498 52.037 -0.088 0.000 0.757 275 A CB 0.231 19.192 19.000 -0.064 0.000 0.996 275 A HN 0.339 nan 8.150 nan 0.000 0.504 276 E N 1.441 121.602 120.200 -0.066 0.000 2.717 276 E HA 0.143 4.493 4.350 -0.001 0.000 0.204 276 E C -0.591 176.085 176.600 0.127 0.000 0.911 276 E CA 0.092 56.548 56.400 0.095 0.000 1.370 276 E CB 0.783 30.512 29.700 0.047 0.000 1.315 276 E HN 0.503 nan 8.360 nan 0.000 0.643 277 V N 2.460 122.341 119.914 -0.056 0.000 2.407 277 V HA 0.335 4.455 4.120 -0.001 0.000 0.278 277 V C -0.736 175.277 176.094 -0.136 0.000 1.037 277 V CA -0.126 62.184 62.300 0.017 0.000 0.900 277 V CB 0.565 32.386 31.823 -0.003 0.000 0.983 277 V HN 0.065 nan 8.190 nan 0.000 0.459 278 F N 2.008 122.044 119.950 0.142 0.000 2.598 278 F HA 0.794 5.321 4.527 -0.001 0.000 0.327 278 F C 0.346 176.250 175.800 0.174 0.000 1.057 278 F CA -0.886 57.231 58.000 0.195 0.000 0.957 278 F CB 1.923 41.092 39.000 0.282 0.000 1.278 278 F HN 0.457 nan 8.300 nan 0.000 0.484 279 A N 2.727 125.759 122.820 0.354 0.000 2.316 279 A HA 0.683 5.003 4.320 -0.001 0.000 0.324 279 A C -2.785 174.801 177.584 0.003 0.000 1.375 279 A CA -1.756 50.377 52.037 0.161 0.000 0.882 279 A CB -0.046 19.031 19.000 0.129 0.000 1.152 279 A HN 0.327 nan 8.150 nan 0.000 0.512 280 P HA 0.111 nan 4.420 nan 0.000 0.268 280 P C -0.639 176.416 177.300 -0.408 0.000 1.204 280 P CA 0.339 63.092 63.100 -0.579 0.000 0.768 280 P CB 0.587 31.987 31.700 -0.499 0.000 0.842 281 Q N 1.766 121.275 119.800 -0.485 0.000 2.290 281 Q HA 0.235 4.574 4.340 -0.001 0.000 0.259 281 Q C 0.829 176.667 176.000 -0.270 0.000 0.941 281 Q CA -0.214 55.357 55.803 -0.386 0.000 0.912 281 Q CB 1.563 29.973 28.738 -0.547 0.000 1.244 281 Q HN 0.353 nan 8.270 nan 0.000 0.441 282 S N 1.893 117.480 115.700 -0.189 0.000 2.387 282 S HA -0.094 4.376 4.470 -0.001 0.000 0.226 282 S C 0.163 174.700 174.600 -0.105 0.000 1.026 282 S CA 1.372 59.493 58.200 -0.132 0.000 0.972 282 S CB 0.150 63.294 63.200 -0.094 0.000 0.814 282 S HN 0.801 nan 8.310 nan 0.000 0.477 283 D N -0.907 119.433 120.400 -0.099 0.000 2.653 283 D HA 0.452 5.092 4.640 -0.001 0.000 0.258 283 D C -2.923 173.346 176.300 -0.051 0.000 1.252 283 D CA -1.417 52.548 54.000 -0.058 0.000 0.777 283 D CB 0.468 41.244 40.800 -0.040 0.000 1.339 283 D HN -0.076 nan 8.370 nan 0.000 0.422 284 P HA 0.342 nan 4.420 nan 0.000 0.323 284 P C -1.019 176.321 177.300 0.068 0.000 1.309 284 P CA -0.611 62.502 63.100 0.021 0.000 0.739 284 P CB 0.308 32.030 31.700 0.035 0.000 1.454 285 N N -2.689 116.050 118.700 0.066 0.000 2.405 285 N HA 0.281 5.021 4.740 -0.001 0.000 0.274 285 N C -0.439 175.106 175.510 0.058 0.000 1.170 285 N CA -0.711 52.367 53.050 0.046 0.000 0.848 285 N CB 1.474 39.914 38.487 -0.079 0.000 1.629 285 N HN 0.455 nan 8.380 nan 0.000 0.481 286 G N 0.232 109.083 108.800 0.084 0.000 2.483 286 G HA2 0.425 4.384 3.960 -0.001 0.000 0.248 286 G HA3 0.425 4.384 3.960 -0.001 0.000 0.248 286 G C -0.825 174.057 174.900 -0.030 0.000 1.248 286 G CA -0.271 44.858 45.100 0.048 0.000 0.838 286 G HN 0.481 nan 8.290 nan 0.000 0.566 287 L N 1.865 123.075 121.223 -0.020 0.000 2.404 287 L HA 0.663 5.003 4.340 -0.001 0.000 0.272 287 L C -1.030 175.829 176.870 -0.018 0.000 0.980 287 L CA -0.681 54.145 54.840 -0.024 0.000 0.836 287 L CB 1.738 43.787 42.059 -0.016 0.000 1.238 287 L HN 0.402 nan 8.230 nan 0.000 0.408 288 I N 4.976 125.537 120.570 -0.015 0.000 2.418 288 I HA 0.466 4.636 4.170 -0.001 0.000 0.287 288 I C -0.312 175.817 176.117 0.021 0.000 1.008 288 I CA -0.334 60.964 61.300 -0.003 0.000 1.104 288 I CB 1.602 39.593 38.000 -0.014 0.000 1.264 288 I HN 0.451 nan 8.210 nan 0.000 0.438 289 K N 4.257 124.674 120.400 0.027 0.000 2.221 289 K HA 0.836 5.156 4.320 -0.001 0.000 0.243 289 K C -1.388 175.250 176.600 0.063 0.000 0.968 289 K CA -0.781 55.533 56.287 0.046 0.000 0.846 289 K CB 2.455 34.972 32.500 0.028 0.000 1.141 289 K HN 0.564 nan 8.250 nan 0.000 0.434 290 C N 1.151 120.506 119.300 0.091 0.000 2.871 290 C HA 0.352 4.812 4.460 -0.001 0.000 0.378 290 C C -1.216 173.840 174.990 0.111 0.000 1.052 290 C CA -0.280 58.803 59.018 0.109 0.000 1.250 290 C CB 1.307 29.131 27.740 0.141 0.000 1.689 290 C HN 0.816 nan 8.230 nan 0.000 0.506 291 T N 4.710 119.316 114.554 0.087 0.000 2.791 291 T HA 0.568 4.918 4.350 -0.001 0.000 0.288 291 T C -0.576 174.171 174.700 0.078 0.000 0.999 291 T CA -0.351 61.789 62.100 0.067 0.000 0.952 291 T CB 1.233 70.124 68.868 0.039 0.000 0.938 291 T HN 0.529 nan 8.240 nan 0.000 0.444 292 V N 2.934 122.889 119.914 0.068 0.000 2.495 292 V HA 0.854 4.974 4.120 -0.001 0.000 0.298 292 V C 0.651 176.755 176.094 0.016 0.000 1.031 292 V CA -0.491 61.840 62.300 0.052 0.000 0.871 292 V CB 1.747 33.567 31.823 -0.004 0.000 0.988 292 V HN 1.011 nan 8.190 nan 0.000 0.432 293 G N 3.932 112.745 108.800 0.022 0.000 3.108 293 G HA2 0.684 4.644 3.960 -0.001 0.000 0.268 293 G HA3 0.684 4.644 3.960 -0.001 0.000 0.268 293 G C -0.879 174.022 174.900 0.002 0.000 1.361 293 G CA -1.050 44.053 45.100 0.005 0.000 1.047 293 G HN 0.589 nan 8.290 nan 0.000 0.540 294 R N -0.122 120.376 120.500 -0.003 0.000 2.500 294 R HA 0.548 4.887 4.340 -0.001 0.000 0.277 294 R C 0.453 176.759 176.300 0.011 0.000 1.026 294 R CA -0.392 55.707 56.100 -0.002 0.000 1.058 294 R CB 1.437 31.731 30.300 -0.011 0.000 1.078 294 R HN 0.439 nan 8.270 nan 0.000 0.509 295 S N 0.000 115.710 115.700 0.016 0.000 2.498 295 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 295 S CA 0.000 58.212 58.200 0.020 0.000 1.107 295 S CB 0.000 63.214 63.200 0.023 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517