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 2c37_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPXXXXXXXX DATA SEQUENCE XXXDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 S N 2.854 118.553 115.700 -0.003 0.000 2.456 2 S HA 0.958 5.428 4.470 0.000 0.000 0.316 2 S C -1.001 173.597 174.600 -0.003 0.000 1.089 2 S CA -0.037 58.161 58.200 -0.003 0.000 1.101 2 S CB 0.701 63.900 63.200 -0.003 0.000 0.995 2 S HN 0.823 nan 8.310 nan 0.000 0.468 3 S N 3.103 118.801 115.700 -0.004 0.000 2.570 3 S HA 0.563 5.033 4.470 0.000 0.000 0.286 3 S C -0.476 174.120 174.600 -0.006 0.000 1.099 3 S CA -0.935 57.262 58.200 -0.005 0.000 0.913 3 S CB 1.029 64.226 63.200 -0.005 0.000 1.085 3 S HN 0.634 nan 8.310 nan 0.000 0.480 4 T N 4.087 118.637 114.554 -0.006 0.000 2.831 4 T HA 0.209 4.559 4.350 0.000 0.000 0.291 4 T C -2.166 172.528 174.700 -0.010 0.000 0.981 4 T CA -0.401 61.695 62.100 -0.007 0.000 1.174 4 T CB -0.737 68.127 68.868 -0.006 0.000 0.929 4 T HN 0.523 nan 8.240 nan 0.000 0.532 5 P HA 0.106 nan 4.420 nan 0.000 0.266 5 P C 0.692 177.981 177.300 -0.018 0.000 1.215 5 P CA -0.178 62.912 63.100 -0.018 0.000 0.763 5 P CB 0.761 32.446 31.700 -0.024 0.000 0.806 6 S N 2.476 118.166 115.700 -0.017 0.000 2.501 6 S HA -0.127 4.344 4.470 0.000 0.000 0.220 6 S C 1.273 175.861 174.600 -0.020 0.000 0.997 6 S CA 0.493 58.684 58.200 -0.016 0.000 0.919 6 S CB -0.864 62.328 63.200 -0.013 0.000 0.778 6 S HN 0.503 nan 8.310 nan 0.000 0.523 7 N N 1.224 119.909 118.700 -0.025 0.000 2.459 7 N HA -0.075 4.665 4.740 0.000 0.000 0.181 7 N C 0.619 176.107 175.510 -0.036 0.000 1.046 7 N CA 0.146 53.178 53.050 -0.031 0.000 0.904 7 N CB -0.761 37.703 38.487 -0.037 0.000 0.964 7 N HN 0.357 nan 8.380 nan 0.000 0.444 8 Q N 1.235 121.014 119.800 -0.034 0.000 3.834 8 Q HA -0.176 4.164 4.340 0.000 0.000 0.400 8 Q C -0.910 175.071 176.000 -0.031 0.000 1.021 8 Q CA 0.824 56.608 55.803 -0.033 0.000 1.277 8 Q CB -0.360 28.364 28.738 -0.023 0.000 1.112 8 Q HN 0.608 nan 8.270 nan 0.000 0.497 9 N N 2.398 121.075 118.700 -0.038 0.000 2.421 9 N HA 0.230 4.970 4.740 0.000 0.000 0.260 9 N C 0.227 175.723 175.510 -0.023 0.000 1.173 9 N CA -0.268 52.762 53.050 -0.033 0.000 0.960 9 N CB 0.206 38.668 38.487 -0.042 0.000 1.273 9 N HN 0.439 nan 8.380 nan 0.000 0.497 10 I N 2.129 122.688 120.570 -0.019 0.000 2.337 10 I HA 0.360 4.530 4.170 0.000 0.000 0.291 10 I C 0.178 176.287 176.117 -0.014 0.000 1.046 10 I CA -0.651 60.640 61.300 -0.014 0.000 1.324 10 I CB 0.067 38.060 38.000 -0.012 0.000 1.409 10 I HN 0.687 nan 8.210 nan 0.000 0.494 11 I N 8.123 128.685 120.570 -0.013 0.000 2.312 11 I HA 0.621 4.791 4.170 0.000 0.000 0.290 11 I C -2.018 174.089 176.117 -0.016 0.000 1.008 11 I CA -2.026 59.266 61.300 -0.015 0.000 1.226 11 I CB 1.558 39.549 38.000 -0.015 0.000 1.371 11 I HN 0.587 nan 8.210 nan 0.000 0.468 12 P HA 0.082 nan 4.420 nan 0.000 0.266 12 P C 0.851 178.139 177.300 -0.020 0.000 1.193 12 P CA 0.013 63.103 63.100 -0.016 0.000 0.770 12 P CB 0.577 32.268 31.700 -0.016 0.000 0.836 13 I N 1.181 121.741 120.570 -0.017 0.000 2.248 13 I HA -0.290 3.880 4.170 0.000 0.000 0.248 13 I C 1.773 177.875 176.117 -0.025 0.000 1.107 13 I CA 1.455 62.743 61.300 -0.018 0.000 1.373 13 I CB -0.731 37.261 38.000 -0.013 0.000 1.055 13 I HN 0.296 nan 8.210 nan 0.000 0.418 14 I N 0.957 121.513 120.570 -0.023 0.000 2.163 14 I HA -0.292 3.879 4.170 0.000 0.000 0.243 14 I C 2.552 178.647 176.117 -0.037 0.000 1.085 14 I CA 1.729 63.013 61.300 -0.026 0.000 1.347 14 I CB -0.700 37.288 38.000 -0.021 0.000 1.044 14 I HN 0.143 nan 8.210 nan 0.000 0.408 15 K N 1.051 121.428 120.400 -0.037 0.000 2.097 15 K HA -0.188 4.132 4.320 0.000 0.000 0.205 15 K C 2.261 178.819 176.600 -0.071 0.000 1.050 15 K CA 1.165 57.423 56.287 -0.048 0.000 0.938 15 K CB -0.021 32.456 32.500 -0.038 0.000 0.718 15 K HN 0.181 nan 8.250 nan 0.000 0.442 16 K N 1.004 121.366 120.400 -0.064 0.000 2.002 16 K HA -0.197 4.123 4.320 0.000 0.000 0.209 16 K C 1.690 178.224 176.600 -0.109 0.000 1.048 16 K CA 1.921 58.158 56.287 -0.083 0.000 0.930 16 K CB -0.004 32.465 32.500 -0.051 0.000 0.714 16 K HN 0.212 nan 8.250 nan 0.000 0.438 17 E N 0.118 120.273 120.200 -0.075 0.000 2.118 17 E HA -0.166 4.184 4.350 0.000 0.000 0.195 17 E C 2.110 178.650 176.600 -0.099 0.000 0.992 17 E CA 1.221 57.578 56.400 -0.071 0.000 0.804 17 E CB -0.029 29.647 29.700 -0.040 0.000 0.741 17 E HN 0.203 nan 8.360 nan 0.000 0.458 18 S N 0.482 116.124 115.700 -0.097 0.000 2.365 18 S HA -0.178 4.292 4.470 0.000 0.000 0.225 18 S C 1.954 176.453 174.600 -0.169 0.000 1.039 18 S CA 1.082 59.219 58.200 -0.104 0.000 1.033 18 S CB -0.158 62.992 63.200 -0.082 0.000 0.887 18 S HN 0.199 nan 8.310 nan 0.000 0.447 19 I N 0.596 121.020 120.570 -0.242 0.000 2.286 19 I HA -0.108 4.062 4.170 0.000 0.000 0.245 19 I C 2.134 177.819 176.117 -0.721 0.000 1.104 19 I CA 0.673 61.712 61.300 -0.434 0.000 1.397 19 I CB -0.404 37.337 38.000 -0.432 0.000 1.072 19 I HN 0.133 nan 8.210 nan 0.000 0.417 20 V N 0.302 119.896 119.914 -0.533 0.000 2.287 20 V HA -0.290 3.830 4.120 0.000 0.000 0.248 20 V C 2.543 178.483 176.094 -0.257 0.000 1.053 20 V CA 2.216 64.264 62.300 -0.420 0.000 1.027 20 V CB -0.723 31.033 31.823 -0.112 0.000 0.646 20 V HN 0.387 nan 8.190 nan 0.000 0.447 21 S N 0.007 115.610 115.700 -0.162 0.000 2.402 21 S HA -0.181 4.289 4.470 0.000 0.000 0.233 21 S C 1.848 176.397 174.600 -0.086 0.000 1.030 21 S CA 1.620 59.769 58.200 -0.084 0.000 1.003 21 S CB -0.378 62.785 63.200 -0.062 0.000 0.813 21 S HN 0.484 nan 8.310 nan 0.000 0.477 22 L N -0.304 120.844 121.223 -0.126 0.000 2.095 22 L HA -0.002 4.338 4.340 0.000 0.000 0.204 22 L C 2.128 179.027 176.870 0.048 0.000 1.080 22 L CA 0.836 55.654 54.840 -0.037 0.000 0.759 22 L CB -0.474 41.570 42.059 -0.025 0.000 0.914 22 L HN 0.238 nan 8.230 nan 0.000 0.439 23 F N 0.643 120.408 119.950 -0.308 0.000 2.161 23 F HA -0.234 4.293 4.527 0.000 0.000 0.300 23 F C 2.615 178.031 175.800 -0.641 0.000 1.089 23 F CA 1.198 58.866 58.000 -0.553 0.000 1.282 23 F CB -0.866 37.587 39.000 -0.913 0.000 1.010 23 F HN 0.243 nan 8.300 nan 0.000 0.485 24 E N 0.334 120.366 120.200 -0.281 0.000 2.204 24 E HA -0.193 4.157 4.350 0.000 0.000 0.195 24 E C 1.457 178.068 176.600 0.018 0.000 0.990 24 E CA 0.931 57.310 56.400 -0.034 0.000 0.821 24 E CB 0.124 29.871 29.700 0.077 0.000 0.750 24 E HN 0.183 nan 8.360 nan 0.000 0.477 25 K N -0.692 119.703 120.400 -0.009 0.000 2.404 25 K HA 0.093 4.413 4.320 0.000 0.000 0.194 25 K C 0.774 177.373 176.600 -0.001 0.000 1.023 25 K CA 0.685 56.977 56.287 0.007 0.000 1.094 25 K CB 0.806 33.310 32.500 0.006 0.000 0.841 25 K HN 0.229 nan 8.250 nan 0.000 0.523 26 G N 2.323 111.107 108.800 -0.026 0.000 2.256 26 G HA2 -0.265 3.695 3.960 0.000 0.000 0.272 26 G HA3 -0.265 3.695 3.960 0.000 0.000 0.272 26 G C -0.153 174.723 174.900 -0.039 0.000 1.076 26 G CA 0.453 45.525 45.100 -0.047 0.000 0.882 26 G HN 0.399 nan 8.290 nan 0.000 0.497 27 I N -1.663 118.905 120.570 -0.005 0.000 3.004 27 I HA 0.735 4.905 4.170 0.000 0.000 0.305 27 I C -0.240 175.943 176.117 0.110 0.000 1.312 27 I CA -1.515 59.797 61.300 0.019 0.000 0.992 27 I CB 1.398 39.409 38.000 0.018 0.000 1.282 27 I HN 0.192 nan 8.210 nan 0.000 0.449 28 R N 3.410 123.967 120.500 0.095 0.000 2.923 28 R HA 0.448 4.788 4.340 0.000 0.000 0.252 28 R C 0.242 176.598 176.300 0.094 0.000 1.130 28 R CA -0.761 55.447 56.100 0.179 0.000 1.043 28 R CB 0.933 31.325 30.300 0.154 0.000 1.205 28 R HN 0.597 nan 8.270 nan 0.000 0.495 29 Q N 0.933 120.783 119.800 0.083 0.000 2.077 29 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 29 Q C 1.103 177.121 176.000 0.031 0.000 0.989 29 Q CA 2.231 58.056 55.803 0.036 0.000 0.853 29 Q CB -0.138 28.614 28.738 0.023 0.000 0.907 29 Q HN 0.622 nan 8.270 nan 0.000 0.418 30 D N -1.426 118.995 120.400 0.036 0.000 2.363 30 D HA 0.002 4.642 4.640 0.000 0.000 0.220 30 D C 1.118 177.432 176.300 0.022 0.000 0.994 30 D CA 0.982 54.998 54.000 0.027 0.000 0.890 30 D CB -0.021 40.795 40.800 0.027 0.000 0.906 30 D HN 0.382 nan 8.370 nan 0.000 0.530 31 G N 0.658 109.473 108.800 0.025 0.000 2.179 31 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 31 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 31 G C 0.346 175.252 174.900 0.011 0.000 0.990 31 G CA 0.037 45.148 45.100 0.017 0.000 0.646 31 G HN 0.722 nan 8.290 nan 0.000 0.517 32 R N 0.290 120.795 120.500 0.008 0.000 2.541 32 R HA 0.729 5.069 4.340 0.000 0.000 0.263 32 R C 0.194 176.479 176.300 -0.026 0.000 1.112 32 R CA -0.575 55.522 56.100 -0.006 0.000 1.170 32 R CB 0.983 31.280 30.300 -0.006 0.000 1.167 32 R HN 0.162 nan 8.270 nan 0.000 0.582 33 K N 0.393 120.769 120.400 -0.039 0.000 2.102 33 K HA 0.153 4.474 4.320 0.000 0.000 0.244 33 K C 1.308 177.839 176.600 -0.115 0.000 1.021 33 K CA -0.501 55.748 56.287 -0.064 0.000 0.913 33 K CB 0.698 33.171 32.500 -0.045 0.000 1.062 33 K HN 0.480 nan 8.250 nan 0.000 0.485 34 L N 0.755 121.882 121.223 -0.160 0.000 2.265 34 L HA -0.163 4.177 4.340 0.000 0.000 0.215 34 L C 1.986 178.756 176.870 -0.167 0.000 1.117 34 L CA 1.454 56.150 54.840 -0.240 0.000 0.782 34 L CB -0.757 41.147 42.059 -0.257 0.000 0.914 34 L HN 0.826 nan 8.230 nan 0.000 0.441 35 T N -5.857 108.633 114.554 -0.105 0.000 3.054 35 T HA 0.129 4.479 4.350 0.000 0.000 0.255 35 T C 0.451 175.122 174.700 -0.049 0.000 1.035 35 T CA -0.529 61.527 62.100 -0.073 0.000 0.941 35 T CB -0.006 68.837 68.868 -0.043 0.000 1.026 35 T HN -0.036 nan 8.240 nan 0.000 0.533 36 D N 1.167 121.533 120.400 -0.056 0.000 2.304 36 D HA 0.339 4.979 4.640 0.000 0.000 0.247 36 D C -0.661 175.616 176.300 -0.039 0.000 1.089 36 D CA -0.320 53.676 54.000 -0.007 0.000 0.910 36 D CB 0.684 41.482 40.800 -0.005 0.000 1.199 36 D HN 0.259 nan 8.370 nan 0.000 0.426 37 Y N 0.688 120.984 120.300 -0.007 0.000 2.316 37 Y HA 0.224 4.774 4.550 0.000 0.000 0.324 37 Y C 1.426 177.328 175.900 0.002 0.000 1.267 37 Y CA -0.250 57.850 58.100 0.000 0.000 1.311 37 Y CB 0.901 39.364 38.460 0.004 0.000 1.267 37 Y HN 0.069 nan 8.280 nan 0.000 0.516 38 R N 2.183 122.795 120.500 0.188 0.000 2.707 38 R HA 0.195 4.536 4.340 0.000 0.000 0.270 38 R C -2.399 173.981 176.300 0.133 0.000 1.083 38 R CA -1.549 54.625 56.100 0.123 0.000 1.182 38 R CB -0.243 30.110 30.300 0.088 0.000 1.084 38 R HN 0.380 nan 8.270 nan 0.000 0.528 39 P HA -0.044 nan 4.420 nan 0.000 0.265 39 P C -1.188 176.145 177.300 0.054 0.000 1.193 39 P CA 0.057 63.196 63.100 0.064 0.000 0.765 39 P CB 0.446 32.174 31.700 0.046 0.000 0.823 40 L N 2.944 124.197 121.223 0.050 0.000 2.325 40 L HA 0.519 4.859 4.340 0.000 0.000 0.281 40 L C -0.536 176.332 176.870 -0.003 0.000 1.004 40 L CA 0.057 54.898 54.840 0.002 0.000 0.823 40 L CB 1.566 43.608 42.059 -0.029 0.000 1.236 40 L HN 0.154 nan 8.230 nan 0.000 0.415 41 S N 5.757 121.407 115.700 -0.083 0.000 2.454 41 S HA 0.733 5.203 4.470 0.000 0.000 0.306 41 S C -0.591 173.841 174.600 -0.281 0.000 1.100 41 S CA -0.412 57.732 58.200 -0.093 0.000 1.087 41 S CB 0.968 64.147 63.200 -0.035 0.000 1.019 41 S HN 0.515 nan 8.310 nan 0.000 0.480 42 I N 2.731 123.058 120.570 -0.405 0.000 2.447 42 I HA 0.315 4.486 4.170 0.000 0.000 0.287 42 I C -0.549 175.537 176.117 -0.051 0.000 1.023 42 I CA -0.445 60.675 61.300 -0.300 0.000 1.083 42 I CB 2.239 39.949 38.000 -0.483 0.000 1.245 42 I HN 0.414 nan 8.210 nan 0.000 0.434 43 T N 6.982 121.516 114.554 -0.033 0.000 2.772 43 T HA 0.530 4.880 4.350 0.000 0.000 0.288 43 T C -0.033 174.710 174.700 0.071 0.000 0.994 43 T CA -0.448 61.678 62.100 0.043 0.000 0.951 43 T CB 0.846 69.748 68.868 0.056 0.000 0.933 43 T HN 0.265 nan 8.240 nan 0.000 0.447 44 L N 2.485 123.758 121.223 0.084 0.000 2.399 44 L HA 0.357 4.697 4.340 0.000 0.000 0.266 44 L C 0.889 177.819 176.870 0.101 0.000 1.114 44 L CA -0.378 54.512 54.840 0.083 0.000 0.804 44 L CB 0.354 42.454 42.059 0.068 0.000 1.146 44 L HN 0.720 nan 8.230 nan 0.000 0.451 45 D N 0.057 120.512 120.400 0.093 0.000 2.723 45 D HA -0.304 4.336 4.640 0.000 0.000 0.236 45 D C 0.549 176.903 176.300 0.091 0.000 1.138 45 D CA 0.757 54.802 54.000 0.075 0.000 0.676 45 D CB -0.801 40.026 40.800 0.046 0.000 1.069 45 D HN 0.565 nan 8.370 nan 0.000 0.430 46 Y N 0.122 120.428 120.300 0.009 0.000 2.263 46 Y HA 0.238 4.788 4.550 0.000 0.000 0.292 46 Y C 1.285 177.184 175.900 -0.001 0.000 1.130 46 Y CA 1.445 59.548 58.100 0.004 0.000 1.179 46 Y CB 0.181 38.643 38.460 0.003 0.000 0.998 46 Y HN 0.235 nan 8.280 nan 0.000 0.532 47 A N 1.399 124.255 122.820 0.060 0.000 2.366 47 A HA 0.285 4.605 4.320 0.000 0.000 0.322 47 A C 0.951 178.519 177.584 -0.027 0.000 1.397 47 A CA -0.674 51.352 52.037 -0.018 0.000 0.984 47 A CB 0.193 19.222 19.000 0.049 0.000 1.149 47 A HN 0.251 nan 8.150 nan 0.000 0.540 48 K N 1.877 122.236 120.400 -0.069 0.000 2.097 48 K HA -0.108 4.212 4.320 0.000 0.000 0.206 48 K C 1.071 177.666 176.600 -0.008 0.000 1.049 48 K CA 1.482 57.746 56.287 -0.038 0.000 0.933 48 K CB -0.042 32.424 32.500 -0.056 0.000 0.717 48 K HN 0.661 nan 8.250 nan 0.000 0.442 49 K N 0.608 120.998 120.400 -0.016 0.000 2.487 49 K HA 0.109 4.429 4.320 0.000 0.000 0.192 49 K C 0.296 176.907 176.600 0.017 0.000 1.027 49 K CA -0.153 56.132 56.287 -0.004 0.000 1.054 49 K CB 0.304 32.791 32.500 -0.022 0.000 0.824 49 K HN 0.085 nan 8.250 nan 0.000 0.510 50 A N 0.758 123.593 122.820 0.025 0.000 2.322 50 A HA 0.108 4.428 4.320 0.000 0.000 0.269 50 A C 0.158 177.785 177.584 0.073 0.000 1.094 50 A CA -0.524 51.541 52.037 0.047 0.000 0.807 50 A CB 0.470 19.497 19.000 0.045 0.000 1.047 50 A HN 0.086 nan 8.150 nan 0.000 0.487 51 D N 0.661 121.114 120.400 0.089 0.000 2.178 51 D HA 0.168 4.808 4.640 0.000 0.000 0.202 51 D C 0.884 177.194 176.300 0.016 0.000 0.974 51 D CA 2.111 56.164 54.000 0.090 0.000 0.841 51 D CB 0.092 40.939 40.800 0.079 0.000 0.953 51 D HN 0.753 nan 8.370 nan 0.000 0.478 52 G N -1.140 107.674 108.800 0.023 0.000 2.759 52 G HA2 0.523 4.483 3.960 0.000 0.000 0.297 52 G HA3 0.523 4.483 3.960 0.000 0.000 0.297 52 G C -1.204 173.724 174.900 0.046 0.000 1.434 52 G CA -0.309 44.803 45.100 0.019 0.000 0.980 52 G HN 0.113 nan 8.290 nan 0.000 0.531 53 S N -0.728 115.007 115.700 0.058 0.000 2.596 53 S HA 0.944 5.415 4.470 0.000 0.000 0.270 53 S C -0.761 173.890 174.600 0.084 0.000 1.155 53 S CA -0.227 58.020 58.200 0.078 0.000 0.827 53 S CB 1.893 65.149 63.200 0.094 0.000 1.130 53 S HN 2.412 nan 8.310 nan 0.000 0.467 54 A N 0.743 123.610 122.820 0.078 0.000 2.488 54 A HA 0.725 5.045 4.320 0.000 0.000 0.295 54 A C -1.696 175.891 177.584 0.004 0.000 1.045 54 A CA -0.568 51.498 52.037 0.048 0.000 0.703 54 A CB 1.454 20.470 19.000 0.027 0.000 1.271 54 A HN 1.209 nan 8.150 nan 0.000 0.400 55 L N 3.090 124.279 121.223 -0.056 0.000 2.265 55 L HA 0.663 5.003 4.340 0.000 0.000 0.289 55 L C -0.888 175.893 176.870 -0.148 0.000 1.033 55 L CA -0.218 54.513 54.840 -0.181 0.000 0.814 55 L CB 1.435 43.216 42.059 -0.464 0.000 1.203 55 L HN 0.445 nan 8.230 nan 0.000 0.423 56 V N 5.640 125.479 119.914 -0.124 0.000 2.370 56 V HA 0.429 4.549 4.120 0.000 0.000 0.283 56 V C -0.160 175.870 176.094 -0.106 0.000 1.023 56 V CA -0.751 61.476 62.300 -0.121 0.000 0.857 56 V CB 1.400 33.165 31.823 -0.096 0.000 0.985 56 V HN 0.640 nan 8.190 nan 0.000 0.443 57 K N 5.086 125.425 120.400 -0.102 0.000 2.316 57 K HA 0.582 4.902 4.320 0.000 0.000 0.267 57 K C -1.116 175.457 176.600 -0.045 0.000 1.025 57 K CA -0.642 55.606 56.287 -0.066 0.000 0.896 57 K CB 1.804 34.272 32.500 -0.055 0.000 1.124 57 K HN 0.420 nan 8.250 nan 0.000 0.451 58 L N 3.370 124.580 121.223 -0.022 0.000 2.324 58 L HA 0.398 4.738 4.340 0.000 0.000 0.274 58 L C 0.544 177.431 176.870 0.028 0.000 1.012 58 L CA 0.666 55.516 54.840 0.017 0.000 0.859 58 L CB 0.719 42.801 42.059 0.040 0.000 1.224 58 L HN 0.896 nan 8.230 nan 0.000 0.429 59 G N 3.444 112.266 108.800 0.036 0.000 2.622 59 G HA2 -0.437 3.523 3.960 0.000 0.000 0.307 59 G HA3 -0.437 3.523 3.960 0.000 0.000 0.307 59 G C 0.705 175.616 174.900 0.018 0.000 1.226 59 G CA 0.732 45.851 45.100 0.030 0.000 0.997 59 G HN 1.129 nan 8.290 nan 0.000 0.551 60 T N -1.857 112.709 114.554 0.020 0.000 3.107 60 T HA 0.420 4.770 4.350 0.000 0.000 0.249 60 T C 0.976 175.681 174.700 0.010 0.000 1.096 60 T CA 1.393 63.504 62.100 0.018 0.000 1.012 60 T CB -0.006 68.881 68.868 0.030 0.000 0.977 60 T HN 0.726 nan 8.240 nan 0.000 0.527 61 T N 3.271 117.822 114.554 -0.006 0.000 2.832 61 T HA 0.509 4.859 4.350 0.000 0.000 0.296 61 T C -0.331 174.344 174.700 -0.042 0.000 0.968 61 T CA -0.180 61.898 62.100 -0.037 0.000 1.107 61 T CB 0.727 69.551 68.868 -0.073 0.000 0.916 61 T HN 0.283 nan 8.240 nan 0.000 0.517 62 M N 3.569 123.142 119.600 -0.044 0.000 2.253 62 M HA 0.507 4.987 4.480 0.000 0.000 0.314 62 M C -1.320 174.953 176.300 -0.045 0.000 1.019 62 M CA -0.827 54.443 55.300 -0.050 0.000 0.932 62 M CB 2.077 34.651 32.600 -0.044 0.000 1.606 62 M HN 0.293 nan 8.290 nan 0.000 0.430 63 V N 4.500 124.383 119.914 -0.051 0.000 2.577 63 V HA 0.464 4.584 4.120 0.000 0.000 0.303 63 V C -1.132 174.951 176.094 -0.019 0.000 1.042 63 V CA -0.806 61.481 62.300 -0.021 0.000 0.872 63 V CB 2.260 34.067 31.823 -0.026 0.000 0.998 63 V HN 0.697 nan 8.190 nan 0.000 0.423 64 L N 4.965 126.208 121.223 0.033 0.000 2.294 64 L HA 0.905 5.245 4.340 0.000 0.000 0.283 64 L C 0.209 177.144 176.870 0.108 0.000 1.015 64 L CA -0.021 54.844 54.840 0.042 0.000 0.831 64 L CB 1.003 43.085 42.059 0.039 0.000 1.217 64 L HN 0.780 nan 8.230 nan 0.000 0.420 65 A N 3.493 126.364 122.820 0.084 0.000 2.312 65 A HA 0.915 5.235 4.320 0.000 0.000 0.326 65 A C -0.006 177.638 177.584 0.101 0.000 1.172 65 A CA 0.075 52.176 52.037 0.107 0.000 0.821 65 A CB 1.067 20.115 19.000 0.081 0.000 1.166 65 A HN 0.920 nan 8.150 nan 0.000 0.493 66 G N 0.347 109.216 108.800 0.114 0.000 2.719 66 G HA2 0.597 4.557 3.960 0.000 0.000 0.298 66 G HA3 0.597 4.557 3.960 0.000 0.000 0.298 66 G C -0.492 174.473 174.900 0.108 0.000 1.411 66 G CA 0.112 45.269 45.100 0.094 0.000 0.991 66 G HN 1.154 nan 8.290 nan 0.000 0.509 67 T N -1.270 113.338 114.554 0.091 0.000 2.925 67 T HA 0.805 5.155 4.350 0.000 0.000 0.285 67 T C -0.521 174.251 174.700 0.119 0.000 1.021 67 T CA -0.840 61.324 62.100 0.107 0.000 1.042 67 T CB 2.405 71.308 68.868 0.058 0.000 1.037 67 T HN 0.431 nan 8.240 nan 0.000 0.481 68 K N 1.101 121.610 120.400 0.182 0.000 2.535 68 K HA 0.642 4.962 4.320 0.000 0.000 0.250 68 K C -1.841 174.934 176.600 0.293 0.000 0.948 68 K CA -0.604 55.802 56.287 0.198 0.000 0.796 68 K CB 1.465 34.059 32.500 0.158 0.000 1.216 68 K HN 0.496 nan 8.250 nan 0.000 0.432 69 L N 2.622 123.989 121.223 0.240 0.000 2.317 69 L HA 0.557 4.897 4.340 0.000 0.000 0.281 69 L C -0.547 176.610 176.870 0.478 0.000 1.024 69 L CA 0.009 55.018 54.840 0.283 0.000 0.810 69 L CB 1.650 43.683 42.059 -0.043 0.000 1.240 69 L HN 0.640 nan 8.230 nan 0.000 0.427 70 E N 2.652 123.201 120.200 0.581 0.000 2.356 70 E HA 0.489 4.839 4.350 0.000 0.000 0.275 70 E C -1.229 175.561 176.600 0.316 0.000 0.904 70 E CA -0.725 55.953 56.400 0.463 0.000 0.757 70 E CB 2.608 32.564 29.700 0.426 0.000 1.232 70 E HN 0.368 nan 8.360 nan 0.000 0.442 71 I N 2.328 122.936 120.570 0.063 0.000 2.371 71 I HA 0.211 4.381 4.170 0.000 0.000 0.290 71 I C -0.299 175.782 176.117 -0.060 0.000 1.028 71 I CA 0.153 61.347 61.300 -0.176 0.000 1.345 71 I CB 0.561 38.359 38.000 -0.337 0.000 1.407 71 I HN 0.282 nan 8.210 nan 0.000 0.501 72 D N 4.675 125.022 120.400 -0.090 0.000 2.547 72 D HA 0.321 4.961 4.640 0.000 0.000 0.231 72 D C -0.135 176.106 176.300 -0.098 0.000 1.099 72 D CA -0.520 53.449 54.000 -0.051 0.000 0.901 72 D CB 1.845 42.625 40.800 -0.032 0.000 1.478 72 D HN 0.408 nan 8.370 nan 0.000 0.471 73 K N 1.640 122.009 120.400 -0.052 0.000 2.412 73 K HA 0.342 4.662 4.320 0.000 0.000 0.281 73 K C -2.278 174.263 176.600 -0.099 0.000 1.027 73 K CA -0.997 55.257 56.287 -0.054 0.000 0.989 73 K CB -0.700 31.799 32.500 -0.002 0.000 0.935 73 K HN 0.261 nan 8.250 nan 0.000 0.475 74 P HA 0.106 nan 4.420 nan 0.000 0.272 74 P C -0.834 176.425 177.300 -0.068 0.000 1.230 74 P CA -0.333 62.636 63.100 -0.219 0.000 0.788 74 P CB 0.178 31.793 31.700 -0.142 0.000 0.949 75 Y N -0.700 119.585 120.300 -0.025 0.000 2.377 75 Y HA 0.186 4.736 4.550 0.000 0.000 0.330 75 Y C 2.339 178.229 175.900 -0.016 0.000 1.108 75 Y CA -0.045 58.043 58.100 -0.020 0.000 1.308 75 Y CB -1.124 37.321 38.460 -0.025 0.000 1.216 75 Y HN 0.551 nan 8.280 nan 0.000 0.518 76 E N 1.682 121.978 120.200 0.161 0.000 2.136 76 E HA -0.247 4.103 4.350 0.000 0.000 0.202 76 E C 1.264 177.901 176.600 0.061 0.000 1.019 76 E CA 1.950 58.397 56.400 0.078 0.000 0.819 76 E CB -1.121 28.610 29.700 0.051 0.000 0.739 76 E HN 0.833 nan 8.360 nan 0.000 0.458 77 D N -0.186 120.257 120.400 0.072 0.000 2.460 77 D HA 0.384 5.024 4.640 0.000 0.000 0.229 77 D C 0.774 177.111 176.300 0.061 0.000 1.170 77 D CA 0.677 54.708 54.000 0.051 0.000 0.827 77 D CB -0.344 40.476 40.800 0.033 0.000 0.973 77 D HN 0.628 nan 8.370 nan 0.000 0.496 78 T N -3.032 111.565 114.554 0.071 0.000 3.523 78 T HA 0.397 4.747 4.350 0.000 0.000 0.265 78 T C -2.711 171.993 174.700 0.006 0.000 0.986 78 T CA -0.685 61.440 62.100 0.041 0.000 1.616 78 T CB 1.312 70.213 68.868 0.054 0.000 0.803 78 T HN -0.054 nan 8.240 nan 0.000 0.603 79 P HA 0.130 nan 4.420 nan 0.000 0.225 79 P C 0.468 177.749 177.300 -0.031 0.000 1.156 79 P CA 0.561 63.653 63.100 -0.014 0.000 0.787 79 P CB 0.150 31.846 31.700 -0.005 0.000 0.802 80 N N 0.057 118.740 118.700 -0.027 0.000 2.541 80 N HA 0.174 4.914 4.740 0.000 0.000 0.297 80 N C -0.333 175.156 175.510 -0.035 0.000 1.503 80 N CA 0.079 53.111 53.050 -0.030 0.000 0.919 80 N CB 0.691 39.166 38.487 -0.019 0.000 1.305 80 N HN 0.283 nan 8.380 nan 0.000 0.501 81 Q N -0.654 119.114 119.800 -0.054 0.000 2.340 81 Q HA 0.477 4.817 4.340 0.000 0.000 0.276 81 Q C 0.091 176.030 176.000 -0.101 0.000 1.048 81 Q CA -0.831 54.935 55.803 -0.061 0.000 0.832 81 Q CB 2.485 31.192 28.738 -0.050 0.000 1.373 81 Q HN 0.262 nan 8.270 nan 0.000 0.409 82 G N 1.447 110.201 108.800 -0.076 0.000 2.611 82 G HA2 0.226 4.186 3.960 0.000 0.000 0.273 82 G HA3 0.226 4.186 3.960 0.000 0.000 0.273 82 G C -0.317 174.495 174.900 -0.148 0.000 1.305 82 G CA -0.281 44.765 45.100 -0.091 0.000 1.010 82 G HN 0.530 nan 8.290 nan 0.000 0.509 83 N N -0.964 117.633 118.700 -0.173 0.000 2.314 83 N HA 0.464 5.204 4.740 0.000 0.000 0.304 83 N C -1.423 173.996 175.510 -0.152 0.000 1.073 83 N CA -0.530 52.400 53.050 -0.199 0.000 0.822 83 N CB 2.412 40.700 38.487 -0.331 0.000 1.280 83 N HN 0.323 nan 8.380 nan 0.000 0.489 84 L N 2.001 123.155 121.223 -0.115 0.000 2.356 84 L HA 0.632 4.972 4.340 0.000 0.000 0.277 84 L C -1.317 175.478 176.870 -0.125 0.000 0.996 84 L CA -0.403 54.370 54.840 -0.112 0.000 0.822 84 L CB 0.913 42.936 42.059 -0.060 0.000 1.256 84 L HN 0.490 nan 8.230 nan 0.000 0.413 85 I N 5.980 126.439 120.570 -0.184 0.000 2.411 85 I HA 0.429 4.599 4.170 0.000 0.000 0.284 85 I C -0.789 175.335 176.117 0.011 0.000 1.012 85 I CA -0.738 60.477 61.300 -0.142 0.000 1.119 85 I CB 1.878 39.648 38.000 -0.383 0.000 1.261 85 I HN 0.252 nan 8.210 nan 0.000 0.448 86 V N 5.380 125.316 119.914 0.037 0.000 2.472 86 V HA 0.454 4.574 4.120 0.000 0.000 0.290 86 V C -0.359 175.788 176.094 0.089 0.000 1.037 86 V CA -0.588 61.754 62.300 0.069 0.000 0.908 86 V CB 1.796 33.644 31.823 0.041 0.000 0.985 86 V HN 0.763 nan 8.190 nan 0.000 0.454 87 N N 2.766 121.530 118.700 0.107 0.000 2.336 87 N HA 0.627 5.367 4.740 0.000 0.000 0.290 87 N C -1.583 173.943 175.510 0.026 0.000 1.058 87 N CA -0.331 52.769 53.050 0.084 0.000 0.865 87 N CB 2.138 40.709 38.487 0.139 0.000 1.581 87 N HN 0.384 nan 8.380 nan 0.000 0.480 88 V N 2.350 122.246 119.914 -0.029 0.000 2.555 88 V HA 0.507 4.628 4.120 0.000 0.000 0.302 88 V C -0.555 175.428 176.094 -0.186 0.000 1.038 88 V CA -0.616 61.629 62.300 -0.090 0.000 0.887 88 V CB 1.733 33.529 31.823 -0.045 0.000 0.991 88 V HN 0.641 nan 8.190 nan 0.000 0.434 89 E N 4.493 124.479 120.200 -0.358 0.000 2.224 89 E HA 0.537 4.887 4.350 0.000 0.000 0.265 89 E C -1.458 175.004 176.600 -0.229 0.000 0.878 89 E CA -0.662 55.503 56.400 -0.392 0.000 0.759 89 E CB 2.653 31.885 29.700 -0.780 0.000 1.164 89 E HN 0.488 nan 8.360 nan 0.000 0.414 90 L N 4.086 125.256 121.223 -0.088 0.000 2.289 90 L HA 0.358 4.698 4.340 0.000 0.000 0.285 90 L C 0.944 177.829 176.870 0.025 0.000 1.049 90 L CA -0.259 54.591 54.840 0.017 0.000 0.804 90 L CB 0.782 42.894 42.059 0.089 0.000 1.195 90 L HN 0.522 nan 8.230 nan 0.000 0.428 91 L N 0.871 122.134 121.223 0.067 0.000 2.467 91 L HA 0.259 4.599 4.340 0.000 0.000 0.213 91 L C -0.895 176.017 176.870 0.069 0.000 1.053 91 L CA -0.412 54.472 54.840 0.074 0.000 0.847 91 L CB -1.240 40.885 42.059 0.110 0.000 1.075 91 L HN 0.545 nan 8.230 nan 0.000 0.479 105 E N -1.538 118.664 120.200 0.004 0.000 1.686 105 E HA -0.021 4.329 4.350 0.000 0.000 0.242 105 E C 0.411 177.016 176.600 0.009 0.000 1.064 105 E CA 0.222 56.625 56.400 0.005 0.000 1.555 105 E CB -0.835 28.867 29.700 0.003 0.000 4.074 105 E HN 0.191 nan 8.360 nan 0.000 0.884 106 N N 1.402 120.112 118.700 0.016 0.000 2.188 106 N HA -0.068 4.673 4.740 0.000 0.000 0.184 106 N C 1.747 177.272 175.510 0.026 0.000 1.018 106 N CA 1.395 54.463 53.050 0.030 0.000 0.858 106 N CB -0.072 38.448 38.487 0.054 0.000 0.989 106 N HN 0.280 nan 8.380 nan 0.000 0.426 107 A N 1.534 124.365 122.820 0.018 0.000 1.933 107 A HA -0.062 4.258 4.320 0.000 0.000 0.218 107 A C 2.307 179.890 177.584 -0.002 0.000 1.175 107 A CA 0.860 52.897 52.037 0.001 0.000 0.628 107 A CB -0.561 18.429 19.000 -0.016 0.000 0.814 107 A HN 0.149 nan 8.150 nan 0.000 0.444 108 I N -0.769 119.802 120.570 0.002 0.000 2.202 108 I HA -0.235 3.935 4.170 0.000 0.000 0.242 108 I C 2.578 178.697 176.117 0.003 0.000 1.091 108 I CA 1.643 62.946 61.300 0.004 0.000 1.368 108 I CB -0.303 37.700 38.000 0.004 0.000 1.058 108 I HN 0.503 nan 8.210 nan 0.000 0.410 109 E N 1.328 121.530 120.200 0.004 0.000 2.049 109 E HA -0.258 4.092 4.350 0.000 0.000 0.198 109 E C 2.367 178.967 176.600 -0.000 0.000 1.007 109 E CA 1.601 58.001 56.400 0.001 0.000 0.809 109 E CB -0.114 29.588 29.700 0.002 0.000 0.749 109 E HN 0.430 nan 8.360 nan 0.000 0.450 110 L N 0.404 121.629 121.223 0.003 0.000 2.012 110 L HA -0.229 4.111 4.340 0.000 0.000 0.210 110 L C 2.767 179.637 176.870 0.001 0.000 1.073 110 L CA 1.298 56.138 54.840 -0.000 0.000 0.748 110 L CB -0.585 41.472 42.059 -0.002 0.000 0.891 110 L HN 0.224 nan 8.230 nan 0.000 0.431 111 A N 0.186 123.008 122.820 0.003 0.000 1.873 111 A HA -0.246 4.074 4.320 0.000 0.000 0.218 111 A C 2.383 179.973 177.584 0.010 0.000 1.193 111 A CA 1.892 53.936 52.037 0.010 0.000 0.629 111 A CB -0.570 18.439 19.000 0.015 0.000 0.826 111 A HN 0.359 nan 8.150 nan 0.000 0.447 112 R N -0.865 119.638 120.500 0.005 0.000 2.092 112 R HA -0.056 4.284 4.340 0.000 0.000 0.231 112 R C 2.062 178.361 176.300 -0.002 0.000 1.119 112 R CA 1.360 57.462 56.100 0.002 0.000 0.970 112 R CB -0.601 29.698 30.300 -0.001 0.000 0.864 112 R HN 0.413 nan 8.270 nan 0.000 0.440 113 V N 0.649 120.560 119.914 -0.005 0.000 2.307 113 V HA -0.208 3.912 4.120 0.000 0.000 0.245 113 V C 2.413 178.505 176.094 -0.003 0.000 1.045 113 V CA 1.570 63.864 62.300 -0.011 0.000 1.024 113 V CB -0.317 31.495 31.823 -0.018 0.000 0.651 113 V HN 0.097 nan 8.190 nan 0.000 0.449 114 V N 0.441 120.358 119.914 0.005 0.000 2.255 114 V HA -0.322 3.798 4.120 0.000 0.000 0.247 114 V C 2.437 178.542 176.094 0.017 0.000 1.051 114 V CA 2.436 64.744 62.300 0.015 0.000 1.018 114 V CB -0.739 31.096 31.823 0.019 0.000 0.641 114 V HN 0.692 nan 8.190 nan 0.000 0.445 115 D N 0.055 120.463 120.400 0.014 0.000 2.108 115 D HA -0.262 4.378 4.640 0.000 0.000 0.190 115 D C 2.378 178.684 176.300 0.010 0.000 0.995 115 D CA 1.993 56.000 54.000 0.011 0.000 0.834 115 D CB -0.127 40.678 40.800 0.008 0.000 0.967 115 D HN 0.303 nan 8.370 nan 0.000 0.446 116 R N -0.078 120.425 120.500 0.006 0.000 2.119 116 R HA -0.166 4.174 4.340 0.000 0.000 0.246 116 R C 2.640 178.946 176.300 0.011 0.000 1.146 116 R CA 2.005 58.108 56.100 0.004 0.000 0.962 116 R CB -0.279 30.018 30.300 -0.005 0.000 0.863 116 R HN 0.307 nan 8.270 nan 0.000 0.442 117 S N 0.032 115.740 115.700 0.014 0.000 2.406 117 S HA -0.052 4.418 4.470 0.000 0.000 0.228 117 S C 2.006 176.635 174.600 0.049 0.000 1.020 117 S CA 0.677 58.892 58.200 0.025 0.000 0.965 117 S CB -0.235 62.977 63.200 0.021 0.000 0.798 117 S HN 0.253 nan 8.310 nan 0.000 0.488 118 L N 0.542 121.789 121.223 0.041 0.000 2.131 118 L HA 0.128 4.468 4.340 0.000 0.000 0.206 118 L C 3.145 180.032 176.870 0.028 0.000 1.087 118 L CA 1.188 56.054 54.840 0.043 0.000 0.767 118 L CB -0.359 41.716 42.059 0.026 0.000 0.917 118 L HN 0.316 nan 8.230 nan 0.000 0.441 119 R N 0.147 120.658 120.500 0.018 0.000 2.055 119 R HA -0.121 4.219 4.340 0.000 0.000 0.226 119 R C 1.833 178.144 176.300 0.020 0.000 1.135 119 R CA 1.492 57.598 56.100 0.009 0.000 0.959 119 R CB -0.003 30.299 30.300 0.005 0.000 0.854 119 R HN 0.248 nan 8.270 nan 0.000 0.431 120 D N 0.152 120.568 120.400 0.027 0.000 2.178 120 D HA -0.119 4.522 4.640 0.000 0.000 0.201 120 D C 1.874 178.209 176.300 0.057 0.000 0.980 120 D CA 1.651 55.670 54.000 0.032 0.000 0.842 120 D CB -0.081 40.733 40.800 0.024 0.000 0.948 120 D HN 0.323 nan 8.370 nan 0.000 0.472 121 S N 0.037 115.788 115.700 0.084 0.000 2.461 121 S HA -0.069 4.401 4.470 0.000 0.000 0.228 121 S C 1.060 175.760 174.600 0.167 0.000 1.005 121 S CA 0.293 58.591 58.200 0.162 0.000 0.942 121 S CB -0.014 63.325 63.200 0.232 0.000 0.776 121 S HN 0.138 nan 8.310 nan 0.000 0.514 122 K N 0.087 120.526 120.400 0.065 0.000 3.129 122 K HA -0.214 4.106 4.320 0.000 0.000 0.273 122 K C 1.093 177.609 176.600 -0.141 0.000 1.123 122 K CA 0.384 56.660 56.287 -0.018 0.000 0.800 122 K CB -1.845 30.648 32.500 -0.011 0.000 1.238 122 K HN 0.588 nan 8.250 nan 0.000 0.492 123 A N 0.273 123.044 122.820 -0.082 0.000 1.908 123 A HA -0.101 4.219 4.320 0.000 0.000 0.218 123 A C 0.919 178.362 177.584 -0.234 0.000 1.181 123 A CA 1.167 53.075 52.037 -0.216 0.000 0.627 123 A CB 0.040 19.081 19.000 0.068 0.000 0.818 123 A HN 0.315 nan 8.150 nan 0.000 0.445 124 L N 0.393 121.532 121.223 -0.139 0.000 2.282 124 L HA 0.478 4.818 4.340 0.000 0.000 0.288 124 L C -0.993 175.804 176.870 -0.122 0.000 1.033 124 L CA -0.682 54.070 54.840 -0.146 0.000 0.807 124 L CB 1.279 43.271 42.059 -0.112 0.000 1.209 124 L HN 0.151 nan 8.230 nan 0.000 0.423 125 D N 4.372 124.694 120.400 -0.129 0.000 2.411 125 D HA 0.164 4.804 4.640 0.000 0.000 0.225 125 D C 1.067 177.326 176.300 -0.068 0.000 1.156 125 D CA 0.017 53.961 54.000 -0.094 0.000 0.874 125 D CB 0.610 41.352 40.800 -0.096 0.000 1.034 125 D HN 0.639 nan 8.370 nan 0.000 0.502 126 L N 2.422 123.613 121.223 -0.053 0.000 2.201 126 L HA -0.131 4.209 4.340 0.000 0.000 0.212 126 L C 2.369 179.220 176.870 -0.031 0.000 1.105 126 L CA 1.386 56.201 54.840 -0.042 0.000 0.775 126 L CB -0.587 41.446 42.059 -0.042 0.000 0.913 126 L HN 0.482 nan 8.230 nan 0.000 0.440 127 T N -3.490 111.046 114.554 -0.029 0.000 3.035 127 T HA -0.141 4.209 4.350 0.000 0.000 0.268 127 T C 1.580 176.271 174.700 -0.013 0.000 1.109 127 T CA 0.696 62.783 62.100 -0.022 0.000 1.119 127 T CB -0.143 68.713 68.868 -0.020 0.000 0.900 127 T HN 0.271 nan 8.240 nan 0.000 0.503 128 K N 0.402 120.793 120.400 -0.015 0.000 2.417 128 K HA 0.355 4.675 4.320 0.000 0.000 0.196 128 K C 1.092 177.713 176.600 0.036 0.000 1.023 128 K CA -0.027 56.259 56.287 -0.002 0.000 1.122 128 K CB 0.075 32.561 32.500 -0.023 0.000 0.850 128 K HN 0.383 nan 8.250 nan 0.000 0.521 129 L N 1.001 122.256 121.223 0.052 0.000 2.628 129 L HA 0.120 4.460 4.340 0.000 0.000 0.229 129 L C 0.104 177.057 176.870 0.137 0.000 1.137 129 L CA -0.215 54.719 54.840 0.157 0.000 0.909 129 L CB 0.580 42.714 42.059 0.125 0.000 1.137 129 L HN -0.133 nan 8.230 nan 0.000 0.470 130 V N 0.786 120.726 119.914 0.043 0.000 2.637 130 V HA 0.038 4.158 4.120 0.000 0.000 0.296 130 V C 1.107 177.189 176.094 -0.020 0.000 1.046 130 V CA 0.406 62.697 62.300 -0.015 0.000 1.066 130 V CB 1.706 33.514 31.823 -0.025 0.000 0.968 130 V HN 0.160 nan 8.190 nan 0.000 0.483 131 I N 2.618 123.131 120.570 -0.095 0.000 3.649 131 I HA 0.272 4.442 4.170 0.000 0.000 0.234 131 I C 1.267 177.338 176.117 -0.077 0.000 1.053 131 I CA 0.768 62.003 61.300 -0.108 0.000 1.538 131 I CB -0.082 37.771 38.000 -0.245 0.000 1.445 131 I HN 0.672 nan 8.210 nan 0.000 0.464 132 E N 2.782 122.926 120.200 -0.094 0.000 2.113 132 E HA 0.436 4.786 4.350 0.000 0.000 0.273 132 E C -2.593 173.970 176.600 -0.062 0.000 0.924 132 E CA -2.321 54.040 56.400 -0.066 0.000 0.764 132 E CB -0.074 29.587 29.700 -0.064 0.000 1.104 132 E HN 0.057 nan 8.360 nan 0.000 0.406 133 P HA 0.164 nan 4.420 nan 0.000 0.262 133 P C 1.282 178.558 177.300 -0.040 0.000 1.182 133 P CA 1.864 64.939 63.100 -0.041 0.000 0.761 133 P CB 1.105 32.788 31.700 -0.028 0.000 0.795 134 G N 1.461 110.235 108.800 -0.043 0.000 2.412 134 G HA2 -0.425 3.535 3.960 0.000 0.000 0.252 134 G HA3 -0.425 3.535 3.960 0.000 0.000 0.252 134 G C 1.276 176.152 174.900 -0.040 0.000 1.038 134 G CA 1.060 46.139 45.100 -0.035 0.000 0.628 134 G HN 0.797 nan 8.290 nan 0.000 0.531 135 K N -0.390 119.980 120.400 -0.050 0.000 2.108 135 K HA 0.692 5.012 4.320 0.000 0.000 0.204 135 K C 1.418 177.972 176.600 -0.078 0.000 1.036 135 K CA 2.146 58.400 56.287 -0.054 0.000 0.965 135 K CB -0.285 32.184 32.500 -0.052 0.000 0.804 135 K HN 2.070 nan 8.250 nan 0.000 0.454 136 S N -0.616 115.021 115.700 -0.106 0.000 2.546 136 S HA 0.612 5.082 4.470 0.000 0.000 0.272 136 S C -0.542 173.940 174.600 -0.197 0.000 1.140 136 S CA -0.143 57.964 58.200 -0.154 0.000 0.920 136 S CB 0.970 64.064 63.200 -0.176 0.000 1.083 136 S HN 1.126 nan 8.310 nan 0.000 0.476 137 V N -1.141 118.639 119.914 -0.223 0.000 3.130 137 V HA 0.795 4.915 4.120 0.000 0.000 0.310 137 V C -1.308 174.646 176.094 -0.233 0.000 1.158 137 V CA -1.507 60.665 62.300 -0.213 0.000 1.029 137 V CB 0.906 32.637 31.823 -0.153 0.000 1.057 137 V HN 0.992 nan 8.190 nan 0.000 0.436 138 W N 0.428 121.681 121.300 -0.077 0.000 2.287 138 W HA 0.623 5.283 4.660 0.000 0.000 0.313 138 W C 0.311 176.764 176.519 -0.111 0.000 1.267 138 W CA 0.005 57.313 57.345 -0.061 0.000 1.201 138 W CB 1.506 30.939 29.460 -0.045 0.000 1.196 138 W HN 0.620 nan 8.180 nan 0.000 0.536 139 T N 3.210 117.887 114.554 0.204 0.000 2.771 139 T HA 0.348 4.698 4.350 0.000 0.000 0.281 139 T C -0.557 174.147 174.700 0.006 0.000 0.982 139 T CA -0.613 61.468 62.100 -0.031 0.000 0.978 139 T CB 0.899 69.675 68.868 -0.152 0.000 0.930 139 T HN 0.052 nan 8.240 nan 0.000 0.447 140 V N 4.404 124.257 119.914 -0.102 0.000 2.318 140 V HA 0.287 4.407 4.120 0.000 0.000 0.271 140 V C -0.702 175.340 176.094 -0.086 0.000 1.030 140 V CA -1.035 61.244 62.300 -0.034 0.000 0.844 140 V CB 0.232 32.029 31.823 -0.044 0.000 1.015 140 V HN 0.847 nan 8.190 nan 0.000 0.460 141 W N 5.690 127.030 121.300 0.067 0.000 2.358 141 W HA 0.542 5.202 4.660 0.000 0.000 0.307 141 W C -0.209 176.346 176.519 0.059 0.000 1.203 141 W CA -0.485 56.902 57.345 0.070 0.000 1.279 141 W CB 0.960 30.468 29.460 0.080 0.000 1.264 141 W HN 0.368 nan 8.180 nan 0.000 0.474 142 L N 5.628 126.999 121.223 0.248 0.000 2.276 142 L HA 0.433 4.773 4.340 0.000 0.000 0.286 142 L C -0.702 176.290 176.870 0.203 0.000 1.024 142 L CA -0.276 54.672 54.840 0.180 0.000 0.826 142 L CB 0.410 42.531 42.059 0.103 0.000 1.211 142 L HN 0.298 nan 8.230 nan 0.000 0.422 143 D N 5.013 125.542 120.400 0.215 0.000 2.344 143 D HA 0.388 5.028 4.640 0.000 0.000 0.239 143 D C -0.975 175.489 176.300 0.274 0.000 1.064 143 D CA -0.160 53.993 54.000 0.255 0.000 0.829 143 D CB 2.576 43.566 40.800 0.317 0.000 1.129 143 D HN 0.248 nan 8.370 nan 0.000 0.506 144 V N 3.344 123.383 119.914 0.208 0.000 2.409 144 V HA 0.250 4.370 4.120 0.000 0.000 0.291 144 V C -0.991 175.174 176.094 0.117 0.000 1.020 144 V CA -0.727 61.674 62.300 0.169 0.000 0.848 144 V CB 1.025 32.891 31.823 0.073 0.000 0.990 144 V HN 0.402 nan 8.190 nan 0.000 0.430 145 Y N 3.153 123.468 120.300 0.026 0.000 2.334 145 Y HA 0.481 5.031 4.550 0.000 0.000 0.336 145 Y C 0.191 176.094 175.900 0.006 0.000 0.960 145 Y CA -0.796 57.319 58.100 0.024 0.000 1.164 145 Y CB 2.000 40.479 38.460 0.032 0.000 1.155 145 Y HN 0.403 nan 8.280 nan 0.000 0.478 146 V N 6.488 126.431 119.914 0.048 0.000 2.405 146 V HA 0.041 4.161 4.120 0.000 0.000 0.264 146 V C 0.905 177.043 176.094 0.072 0.000 1.048 146 V CA 0.305 62.619 62.300 0.023 0.000 0.966 146 V CB 0.349 32.153 31.823 -0.032 0.000 1.015 146 V HN 0.851 nan 8.190 nan 0.000 0.477 147 L N 2.394 123.657 121.223 0.066 0.000 2.298 147 L HA 0.332 4.672 4.340 0.000 0.000 0.209 147 L C 0.469 177.378 176.870 0.066 0.000 1.084 147 L CA 0.710 55.596 54.840 0.077 0.000 0.816 147 L CB 0.249 42.340 42.059 0.054 0.000 0.967 147 L HN 0.555 nan 8.230 nan 0.000 0.460 148 D N -1.111 119.316 120.400 0.045 0.000 2.686 148 D HA 0.164 4.804 4.640 0.000 0.000 0.249 148 D C -1.450 174.890 176.300 0.067 0.000 1.260 148 D CA -0.484 53.553 54.000 0.061 0.000 0.910 148 D CB 1.160 41.979 40.800 0.033 0.000 1.323 148 D HN -0.085 nan 8.370 nan 0.000 0.561 149 Y N 2.296 122.605 120.300 0.014 0.000 2.556 149 Y HA 0.440 4.990 4.550 0.000 0.000 0.352 149 Y C 1.241 177.149 175.900 0.013 0.000 1.006 149 Y CA -0.079 58.028 58.100 0.013 0.000 1.277 149 Y CB 0.957 39.423 38.460 0.010 0.000 1.136 149 Y HN 0.554 nan 8.280 nan 0.000 0.523 150 G N 3.082 111.937 108.800 0.092 0.000 3.774 150 G HA2 0.435 4.395 3.960 0.000 0.000 0.287 150 G HA3 0.435 4.395 3.960 0.000 0.000 0.287 150 G C 0.323 175.278 174.900 0.092 0.000 1.030 150 G CA 0.070 45.232 45.100 0.103 0.000 0.824 150 G HN 1.085 nan 8.290 nan 0.000 0.518 151 G N 0.523 109.398 108.800 0.124 0.000 2.733 151 G HA2 0.104 4.064 3.960 0.000 0.000 0.686 151 G HA3 0.104 4.064 3.960 0.000 0.000 0.686 151 G C 0.084 174.969 174.900 -0.024 0.000 1.373 151 G CA 0.067 45.231 45.100 0.107 0.000 0.838 151 G HN 1.347 nan 8.290 nan 0.000 0.588 152 N N -1.269 117.429 118.700 -0.003 0.000 2.714 152 N HA -0.174 4.566 4.740 0.000 0.000 0.253 152 N C 1.360 176.829 175.510 -0.069 0.000 1.024 152 N CA 1.656 54.694 53.050 -0.018 0.000 0.726 152 N CB -0.886 37.601 38.487 -0.000 0.000 0.908 152 N HN 1.390 nan 8.380 nan 0.000 0.542 153 V N 0.087 119.902 119.914 -0.166 0.000 2.453 153 V HA -0.181 3.940 4.120 0.000 0.000 0.247 153 V C 2.283 178.314 176.094 -0.106 0.000 1.048 153 V CA 1.602 63.759 62.300 -0.239 0.000 1.049 153 V CB -0.438 31.097 31.823 -0.481 0.000 0.672 153 V HN 0.566 nan 8.190 nan 0.000 0.457 154 L N 0.778 121.969 121.223 -0.054 0.000 1.990 154 L HA -0.224 4.116 4.340 0.000 0.000 0.213 154 L C 2.054 178.932 176.870 0.012 0.000 1.072 154 L CA 2.280 57.111 54.840 -0.014 0.000 0.755 154 L CB -1.008 41.051 42.059 -0.000 0.000 0.889 154 L HN 0.325 nan 8.230 nan 0.000 0.432 155 D N -0.155 120.271 120.400 0.044 0.000 2.144 155 D HA -0.149 4.491 4.640 0.000 0.000 0.199 155 D C 2.192 178.520 176.300 0.047 0.000 0.984 155 D CA 1.532 55.584 54.000 0.087 0.000 0.834 155 D CB -0.315 40.606 40.800 0.201 0.000 0.955 155 D HN 0.529 nan 8.370 nan 0.000 0.465 156 A N 0.032 122.864 122.820 0.019 0.000 1.930 156 A HA -0.145 4.176 4.320 0.000 0.000 0.217 156 A C 2.436 180.009 177.584 -0.018 0.000 1.175 156 A CA 1.007 53.036 52.037 -0.012 0.000 0.627 156 A CB -0.826 18.152 19.000 -0.037 0.000 0.815 156 A HN 0.342 nan 8.150 nan 0.000 0.443 157 C N -1.053 118.237 119.300 -0.017 0.000 2.446 157 C HA -0.073 4.387 4.460 0.000 0.000 0.277 157 C C 3.046 178.043 174.990 0.011 0.000 1.275 157 C CA 1.555 60.570 59.018 -0.006 0.000 1.727 157 C CB -1.418 26.316 27.740 -0.010 0.000 2.010 157 C HN 0.646 nan 8.230 nan 0.000 0.486 158 T N 1.695 116.260 114.554 0.017 0.000 2.684 158 T HA -0.155 4.195 4.350 0.000 0.000 0.267 158 T C 1.693 176.409 174.700 0.027 0.000 1.036 158 T CA 1.400 63.519 62.100 0.030 0.000 1.148 158 T CB -0.367 68.524 68.868 0.039 0.000 0.863 158 T HN 0.458 nan 8.240 nan 0.000 0.436 159 L N 0.657 121.884 121.223 0.006 0.000 2.046 159 L HA -0.089 4.251 4.340 0.000 0.000 0.208 159 L C 3.014 179.878 176.870 -0.009 0.000 1.077 159 L CA 1.237 56.067 54.840 -0.016 0.000 0.747 159 L CB -0.628 41.397 42.059 -0.057 0.000 0.896 159 L HN 0.250 nan 8.230 nan 0.000 0.432 160 A N -0.874 121.943 122.820 -0.006 0.000 1.898 160 A HA -0.157 4.163 4.320 0.000 0.000 0.216 160 A C 2.499 180.104 177.584 0.036 0.000 1.181 160 A CA 1.928 53.968 52.037 0.005 0.000 0.620 160 A CB -0.500 18.502 19.000 0.005 0.000 0.819 160 A HN 0.363 nan 8.150 nan 0.000 0.442 161 S N -0.402 115.324 115.700 0.043 0.000 2.355 161 S HA -0.104 4.366 4.470 0.000 0.000 0.222 161 S C 1.910 176.555 174.600 0.075 0.000 1.031 161 S CA 1.344 59.579 58.200 0.058 0.000 0.993 161 S CB -0.444 62.787 63.200 0.052 0.000 0.859 161 S HN 0.326 nan 8.310 nan 0.000 0.453 162 V N 2.178 122.146 119.914 0.090 0.000 2.295 162 V HA -0.206 3.914 4.120 0.000 0.000 0.246 162 V C 2.683 178.904 176.094 0.211 0.000 1.049 162 V CA 1.773 64.169 62.300 0.159 0.000 1.024 162 V CB -1.221 30.690 31.823 0.148 0.000 0.648 162 V HN 0.538 nan 8.190 nan 0.000 0.447 163 A N -0.089 122.802 122.820 0.119 0.000 1.902 163 A HA -0.124 4.196 4.320 0.000 0.000 0.217 163 A C 2.415 180.073 177.584 0.123 0.000 1.181 163 A CA 2.139 54.241 52.037 0.108 0.000 0.623 163 A CB -0.784 18.235 19.000 0.032 0.000 0.818 163 A HN 0.580 nan 8.150 nan 0.000 0.443 164 A N -0.279 122.595 122.820 0.089 0.000 1.902 164 A HA -0.027 4.293 4.320 0.000 0.000 0.217 164 A C 2.165 179.781 177.584 0.054 0.000 1.181 164 A CA 1.463 53.542 52.037 0.071 0.000 0.623 164 A CB -0.597 18.442 19.000 0.066 0.000 0.818 164 A HN 0.473 nan 8.150 nan 0.000 0.443 165 L N -2.365 118.887 121.223 0.049 0.000 2.046 165 L HA -0.210 4.130 4.340 0.000 0.000 0.208 165 L C 2.512 179.329 176.870 -0.088 0.000 1.077 165 L CA 1.481 56.299 54.840 -0.036 0.000 0.747 165 L CB -0.601 41.419 42.059 -0.066 0.000 0.896 165 L HN 0.463 nan 8.230 nan 0.000 0.432 166 Y N -0.619 119.667 120.300 -0.023 0.000 2.421 166 Y HA -0.167 4.383 4.550 0.000 0.000 0.292 166 Y C 2.456 178.337 175.900 -0.031 0.000 1.136 166 Y CA 1.249 59.333 58.100 -0.026 0.000 1.255 166 Y CB -0.201 38.254 38.460 -0.009 0.000 0.991 166 Y HN 0.269 nan 8.280 nan 0.000 0.552 167 N N -0.317 118.450 118.700 0.111 0.000 2.412 167 N HA -0.054 4.687 4.740 0.000 0.000 0.184 167 N C -0.314 175.189 175.510 -0.011 0.000 1.101 167 N CA 0.241 53.323 53.050 0.054 0.000 0.881 167 N CB 0.189 38.712 38.487 0.060 0.000 0.969 167 N HN 0.086 nan 8.380 nan 0.000 0.459 168 T N 1.860 116.383 114.554 -0.052 0.000 2.799 168 T HA 0.114 4.465 4.350 0.000 0.000 0.296 168 T C -0.019 174.569 174.700 -0.187 0.000 0.947 168 T CA 0.144 62.177 62.100 -0.112 0.000 1.141 168 T CB 0.997 69.786 68.868 -0.132 0.000 0.891 168 T HN -0.003 nan 8.240 nan 0.000 0.533 169 K N 2.553 122.808 120.400 -0.241 0.000 2.205 169 K HA 0.495 4.815 4.320 0.000 0.000 0.279 169 K C -0.488 175.744 176.600 -0.613 0.000 1.027 169 K CA -0.403 55.649 56.287 -0.392 0.000 0.932 169 K CB 1.053 33.299 32.500 -0.423 0.000 1.032 169 K HN 0.327 nan 8.250 nan 0.000 0.466 170 V N 4.205 123.772 119.914 -0.579 0.000 2.547 170 V HA 0.379 4.499 4.120 0.000 0.000 0.299 170 V C -0.587 175.180 176.094 -0.544 0.000 1.040 170 V CA -0.852 61.077 62.300 -0.618 0.000 0.913 170 V CB 0.691 32.217 31.823 -0.494 0.000 0.992 170 V HN 0.571 nan 8.190 nan 0.000 0.449 171 Y N 1.270 121.512 120.300 -0.097 0.000 2.519 171 Y HA 0.623 5.174 4.550 0.000 0.000 0.324 171 Y C 0.826 176.816 175.900 0.149 0.000 1.214 171 Y CA -0.711 57.418 58.100 0.048 0.000 1.260 171 Y CB 0.788 39.298 38.460 0.083 0.000 1.311 171 Y HN 0.632 nan 8.280 nan 0.000 0.505 172 K N 0.355 120.938 120.400 0.304 0.000 2.355 172 K HA 0.500 4.820 4.320 0.000 0.000 0.270 172 K C -0.875 175.858 176.600 0.222 0.000 1.003 172 K CA -0.412 56.003 56.287 0.212 0.000 0.957 172 K CB -0.073 32.513 32.500 0.143 0.000 0.939 172 K HN 0.512 nan 8.250 nan 0.000 0.482 173 V N 1.958 121.973 119.914 0.169 0.000 2.293 173 V HA 0.465 4.585 4.120 0.000 0.000 0.275 173 V C 0.610 176.732 176.094 0.047 0.000 1.021 173 V CA -0.601 61.762 62.300 0.105 0.000 0.815 173 V CB 0.552 32.415 31.823 0.068 0.000 1.025 173 V HN 0.985 nan 8.190 nan 0.000 0.448 174 E N 3.174 123.395 120.200 0.035 0.000 2.081 174 E HA 0.527 4.878 4.350 0.000 0.000 0.270 174 E C 0.240 176.837 176.600 -0.005 0.000 1.180 174 E CA 0.494 56.904 56.400 0.016 0.000 0.926 174 E CB 0.480 30.190 29.700 0.016 0.000 1.035 174 E HN 0.993 nan 8.360 nan 0.000 0.418 181 S N 0.076 115.755 115.700 -0.036 0.000 2.549 181 S HA 0.857 5.327 4.470 0.000 0.000 0.280 181 S C -0.683 173.919 174.600 0.004 0.000 1.109 181 S CA -0.262 57.928 58.200 -0.016 0.000 0.905 181 S CB 1.764 64.960 63.200 -0.007 0.000 1.081 181 S HN 1.494 nan 8.310 nan 0.000 0.477 182 V N 3.028 122.958 119.914 0.027 0.000 2.472 182 V HA 0.538 4.658 4.120 0.000 0.000 0.290 182 V C 0.086 176.209 176.094 0.049 0.000 1.037 182 V CA -1.039 61.312 62.300 0.085 0.000 0.908 182 V CB 1.595 33.504 31.823 0.144 0.000 0.985 182 V HN 0.895 nan 8.190 nan 0.000 0.454 183 N N 3.353 122.098 118.700 0.074 0.000 2.558 183 N HA 0.260 5.000 4.740 0.000 0.000 0.242 183 N C 0.266 175.761 175.510 -0.026 0.000 0.979 183 N CA -0.451 52.615 53.050 0.027 0.000 0.931 183 N CB 1.050 39.571 38.487 0.057 0.000 1.122 183 N HN 0.622 nan 8.380 nan 0.000 0.508 184 K N 1.800 122.080 120.400 -0.199 0.000 2.546 184 K HA 0.034 4.354 4.320 0.000 0.000 0.198 184 K C 0.057 176.461 176.600 -0.326 0.000 1.028 184 K CA 0.181 56.112 56.287 -0.592 0.000 1.150 184 K CB 0.060 32.191 32.500 -0.614 0.000 0.876 184 K HN 0.545 nan 8.250 nan 0.000 0.508 185 N N -0.767 117.901 118.700 -0.053 0.000 2.194 185 N HA 0.006 4.746 4.740 0.000 0.000 0.231 185 N C -0.489 175.088 175.510 0.111 0.000 1.247 185 N CA -0.083 52.994 53.050 0.045 0.000 0.884 185 N CB 0.370 38.862 38.487 0.010 0.000 1.146 185 N HN 0.044 nan 8.380 nan 0.000 0.516 186 E N 0.404 120.707 120.200 0.171 0.000 2.186 186 E HA 0.517 4.867 4.350 0.000 0.000 0.255 186 E C -1.060 175.674 176.600 0.224 0.000 0.881 186 E CA -0.869 55.626 56.400 0.157 0.000 0.752 186 E CB 1.043 30.809 29.700 0.109 0.000 1.176 186 E HN 0.150 nan 8.360 nan 0.000 0.421 187 V N 4.002 123.996 119.914 0.134 0.000 2.387 187 V HA 0.040 4.160 4.120 0.000 0.000 0.260 187 V C 1.546 177.619 176.094 -0.034 0.000 1.054 187 V CA -0.082 62.207 62.300 -0.018 0.000 0.967 187 V CB 0.757 32.528 31.823 -0.088 0.000 1.036 187 V HN 0.774 nan 8.190 nan 0.000 0.481 188 V N 4.663 124.553 119.914 -0.041 0.000 2.453 188 V HA 0.208 4.328 4.120 0.000 0.000 0.247 188 V C 1.341 177.402 176.094 -0.055 0.000 1.048 188 V CA 2.153 64.442 62.300 -0.017 0.000 1.049 188 V CB -0.005 31.837 31.823 0.032 0.000 0.672 188 V HN 1.032 nan 8.190 nan 0.000 0.457 189 G N -1.284 107.446 108.800 -0.117 0.000 2.512 189 G HA2 0.334 4.294 3.960 0.000 0.000 0.186 189 G HA3 0.334 4.294 3.960 0.000 0.000 0.186 189 G C -1.382 173.413 174.900 -0.175 0.000 1.189 189 G CA -0.586 44.444 45.100 -0.117 0.000 0.994 189 G HN 0.102 nan 8.290 nan 0.000 0.506 190 K N -0.800 119.503 120.400 -0.161 0.000 2.372 190 K HA 0.650 4.970 4.320 0.000 0.000 0.251 190 K C -1.247 175.223 176.600 -0.217 0.000 1.055 190 K CA -0.966 55.207 56.287 -0.190 0.000 0.879 190 K CB 2.059 34.476 32.500 -0.138 0.000 1.384 190 K HN 0.208 nan 8.250 nan 0.000 0.465 191 L N 2.943 124.017 121.223 -0.247 0.000 2.456 191 L HA 0.131 4.471 4.340 0.000 0.000 0.272 191 L C -1.942 174.788 176.870 -0.233 0.000 1.189 191 L CA -1.502 53.184 54.840 -0.258 0.000 0.846 191 L CB -0.258 41.635 42.059 -0.276 0.000 1.111 191 L HN 0.404 nan 8.230 nan 0.000 0.475 192 P HA 0.122 nan 4.420 nan 0.000 0.256 192 P C -0.881 176.295 177.300 -0.207 0.000 1.688 192 P CA 0.051 63.054 63.100 -0.162 0.000 1.162 192 P CB -0.210 31.422 31.700 -0.113 0.000 1.870 193 L N 2.949 124.012 121.223 -0.266 0.000 2.295 193 L HA 0.325 4.665 4.340 0.000 0.000 0.285 193 L C 1.585 178.312 176.870 -0.239 0.000 1.035 193 L CA -0.608 54.032 54.840 -0.333 0.000 0.806 193 L CB 1.021 42.684 42.059 -0.661 0.000 1.214 193 L HN 0.066 nan 8.230 nan 0.000 0.426 194 N N 1.733 120.233 118.700 -0.332 0.000 2.278 194 N HA 0.018 4.758 4.740 0.000 0.000 0.181 194 N C -0.732 174.625 175.510 -0.254 0.000 1.023 194 N CA 1.012 53.812 53.050 -0.417 0.000 0.862 194 N CB 0.359 38.366 38.487 -0.801 0.000 1.003 194 N HN 0.547 nan 8.380 nan 0.000 0.431 195 Y N -2.221 118.160 120.300 0.136 0.000 2.702 195 Y HA 0.530 5.080 4.550 0.000 0.000 0.336 195 Y C -2.961 173.095 175.900 0.259 0.000 1.203 195 Y CA -2.592 55.623 58.100 0.191 0.000 1.072 195 Y CB 0.058 38.579 38.460 0.101 0.000 1.327 195 Y HN -0.189 nan 8.280 nan 0.000 0.456 196 P HA 0.424 nan 4.420 nan 0.000 0.274 196 P C -0.945 176.518 177.300 0.271 0.000 1.256 196 P CA -0.255 63.031 63.100 0.309 0.000 0.795 196 P CB 2.216 33.940 31.700 0.039 0.000 1.038 197 V N 0.458 120.491 119.914 0.198 0.000 2.925 197 V HA 0.431 4.551 4.120 0.000 0.000 0.311 197 V C -0.002 176.155 176.094 0.106 0.000 1.104 197 V CA -0.732 61.661 62.300 0.155 0.000 0.954 197 V CB 2.448 34.374 31.823 0.171 0.000 1.022 197 V HN 0.503 nan 8.190 nan 0.000 0.427 198 V N 0.719 120.697 119.914 0.108 0.000 2.823 198 V HA 0.810 4.930 4.120 0.000 0.000 0.312 198 V C -0.370 175.806 176.094 0.137 0.000 1.072 198 V CA -0.494 61.861 62.300 0.093 0.000 0.937 198 V CB 1.990 33.847 31.823 0.055 0.000 1.013 198 V HN 0.784 nan 8.190 nan 0.000 0.430 199 T N 4.505 119.130 114.554 0.119 0.000 2.779 199 T HA 0.748 5.098 4.350 0.000 0.000 0.280 199 T C -0.603 174.227 174.700 0.218 0.000 0.987 199 T CA 0.002 62.188 62.100 0.144 0.000 0.966 199 T CB 1.190 70.108 68.868 0.083 0.000 0.933 199 T HN 0.560 nan 8.240 nan 0.000 0.442 200 I N 2.595 123.348 120.570 0.305 0.000 2.362 200 I HA 0.321 4.491 4.170 0.000 0.000 0.289 200 I C 0.256 176.555 176.117 0.303 0.000 0.994 200 I CA -0.040 61.485 61.300 0.375 0.000 1.158 200 I CB 1.778 40.034 38.000 0.428 0.000 1.315 200 I HN 0.513 nan 8.210 nan 0.000 0.451 201 S N 4.990 120.814 115.700 0.206 0.000 2.480 201 S HA 0.640 5.110 4.470 0.000 0.000 0.286 201 S C -0.394 174.260 174.600 0.091 0.000 1.180 201 S CA -0.610 57.661 58.200 0.118 0.000 1.075 201 S CB 1.322 64.557 63.200 0.057 0.000 0.996 201 S HN 0.289 nan 8.310 nan 0.000 0.487 202 V N 2.813 122.803 119.914 0.127 0.000 2.444 202 V HA 0.671 4.791 4.120 0.000 0.000 0.294 202 V C 0.108 176.246 176.094 0.073 0.000 1.022 202 V CA -0.803 61.558 62.300 0.102 0.000 0.850 202 V CB 1.301 33.232 31.823 0.179 0.000 0.992 202 V HN 0.963 nan 8.190 nan 0.000 0.426 203 A N 4.181 127.026 122.820 0.042 0.000 2.301 203 A HA 0.751 5.071 4.320 0.000 0.000 0.312 203 A C -0.175 177.452 177.584 0.072 0.000 1.182 203 A CA -0.618 51.452 52.037 0.054 0.000 0.826 203 A CB 0.864 19.898 19.000 0.056 0.000 1.134 203 A HN 0.776 nan 8.150 nan 0.000 0.501 204 K N 2.277 122.725 120.400 0.080 0.000 2.267 204 K HA 0.494 4.814 4.320 0.000 0.000 0.282 204 K C -1.419 175.256 176.600 0.125 0.000 1.078 204 K CA 0.048 56.390 56.287 0.092 0.000 0.903 204 K CB 0.585 33.125 32.500 0.067 0.000 1.111 204 K HN 0.324 nan 8.250 nan 0.000 0.475 205 V N 5.373 125.405 119.914 0.197 0.000 2.407 205 V HA 0.248 4.368 4.120 0.000 0.000 0.291 205 V C 0.273 176.546 176.094 0.298 0.000 1.018 205 V CA -0.577 61.875 62.300 0.255 0.000 0.842 205 V CB 0.801 32.864 31.823 0.400 0.000 0.996 205 V HN 1.104 nan 8.190 nan 0.000 0.426 206 D N 3.452 123.961 120.400 0.181 0.000 3.845 206 D HA -0.282 4.358 4.640 0.000 0.000 0.144 206 D C 1.342 177.671 176.300 0.049 0.000 0.889 206 D CA 2.283 56.365 54.000 0.136 0.000 1.096 206 D CB -0.222 40.722 40.800 0.239 0.000 0.515 206 D HN 0.786 nan 8.370 nan 0.000 0.525 207 K N -0.091 120.250 120.400 -0.098 0.000 2.440 207 K HA 0.211 4.531 4.320 0.000 0.000 0.206 207 K C -0.349 176.009 176.600 -0.405 0.000 1.025 207 K CA -0.182 55.936 56.287 -0.281 0.000 1.135 207 K CB 0.214 32.487 32.500 -0.378 0.000 0.856 207 K HN 0.369 nan 8.250 nan 0.000 0.502 208 Y N 0.987 121.340 120.300 0.088 0.000 2.446 208 Y HA 0.443 4.993 4.550 0.000 0.000 0.338 208 Y C -0.134 175.772 175.900 0.010 0.000 1.055 208 Y CA -1.260 56.871 58.100 0.052 0.000 1.101 208 Y CB 1.605 40.128 38.460 0.104 0.000 1.221 208 Y HN -0.144 nan 8.280 nan 0.000 0.460 209 L N 3.089 124.377 121.223 0.108 0.000 2.307 209 L HA 0.703 5.043 4.340 0.000 0.000 0.284 209 L C -1.009 175.827 176.870 -0.056 0.000 1.023 209 L CA -0.952 53.909 54.840 0.035 0.000 0.810 209 L CB 1.529 43.605 42.059 0.029 0.000 1.231 209 L HN 0.345 nan 8.230 nan 0.000 0.423 210 V N 3.809 123.678 119.914 -0.076 0.000 2.577 210 V HA 0.351 4.471 4.120 0.000 0.000 0.303 210 V C -0.090 175.935 176.094 -0.116 0.000 1.042 210 V CA -0.626 61.571 62.300 -0.171 0.000 0.872 210 V CB 2.673 34.337 31.823 -0.264 0.000 0.998 210 V HN 0.402 nan 8.190 nan 0.000 0.423 211 V N 4.102 123.924 119.914 -0.153 0.000 2.583 211 V HA 0.291 4.411 4.120 0.000 0.000 0.287 211 V C 0.465 176.363 176.094 -0.326 0.000 1.051 211 V CA 0.099 62.279 62.300 -0.199 0.000 1.010 211 V CB 1.158 32.858 31.823 -0.205 0.000 0.988 211 V HN 1.144 nan 8.190 nan 0.000 0.478 212 D N 3.675 123.839 120.400 -0.395 0.000 2.927 212 D HA -0.119 4.521 4.640 0.000 0.000 0.236 212 D C -2.299 173.888 176.300 -0.189 0.000 1.163 212 D CA -0.033 53.713 54.000 -0.424 0.000 0.801 212 D CB -0.080 40.150 40.800 -0.950 0.000 0.975 212 D HN 0.401 nan 8.370 nan 0.000 0.413 213 P HA 0.144 nan 4.420 nan 0.000 0.271 213 P C 0.037 177.344 177.300 0.011 0.000 1.216 213 P CA -0.159 62.933 63.100 -0.014 0.000 0.776 213 P CB 0.774 32.490 31.700 0.027 0.000 0.881 214 D N 2.389 122.809 120.400 0.034 0.000 2.478 214 D HA 0.016 4.656 4.640 0.000 0.000 0.274 214 D C 1.306 177.649 176.300 0.072 0.000 1.234 214 D CA -0.533 53.496 54.000 0.048 0.000 1.069 214 D CB -0.241 40.586 40.800 0.045 0.000 1.113 214 D HN 0.057 nan 8.370 nan 0.000 0.571 215 L N 0.034 121.306 121.223 0.082 0.000 1.989 215 L HA -0.144 4.197 4.340 0.000 0.000 0.211 215 L C 1.548 178.457 176.870 0.065 0.000 1.071 215 L CA 2.036 56.934 54.840 0.096 0.000 0.749 215 L CB -1.076 41.039 42.059 0.094 0.000 0.890 215 L HN 0.373 nan 8.230 nan 0.000 0.431 216 D N -0.562 119.867 120.400 0.048 0.000 2.123 216 D HA -0.191 4.449 4.640 0.000 0.000 0.196 216 D C 2.162 178.486 176.300 0.040 0.000 0.992 216 D CA 1.370 55.388 54.000 0.030 0.000 0.833 216 D CB -0.004 40.806 40.800 0.016 0.000 0.954 216 D HN 0.475 nan 8.370 nan 0.000 0.455 217 E N 0.425 120.666 120.200 0.068 0.000 2.110 217 E HA -0.141 4.209 4.350 0.000 0.000 0.193 217 E C 1.987 178.640 176.600 0.088 0.000 0.988 217 E CA 0.731 57.193 56.400 0.103 0.000 0.804 217 E CB 0.007 29.797 29.700 0.150 0.000 0.745 217 E HN 0.386 nan 8.360 nan 0.000 0.458 218 E N 0.236 120.482 120.200 0.077 0.000 2.150 218 E HA -0.136 4.214 4.350 0.000 0.000 0.193 218 E C 2.095 178.727 176.600 0.053 0.000 0.985 218 E CA 1.274 57.718 56.400 0.072 0.000 0.814 218 E CB 0.027 29.782 29.700 0.093 0.000 0.752 218 E HN 0.211 nan 8.360 nan 0.000 0.466 219 S N 0.690 116.414 115.700 0.040 0.000 2.522 219 S HA -0.055 4.415 4.470 0.000 0.000 0.227 219 S C 1.932 176.543 174.600 0.018 0.000 0.986 219 S CA 0.545 58.757 58.200 0.020 0.000 0.929 219 S CB -0.437 62.766 63.200 0.006 0.000 0.769 219 S HN 0.418 nan 8.310 nan 0.000 0.529 220 I N -1.177 119.409 120.570 0.027 0.000 4.139 220 I HA 0.379 4.549 4.170 0.000 0.000 0.335 220 I C 0.778 176.922 176.117 0.046 0.000 1.327 220 I CA -0.810 60.503 61.300 0.022 0.000 1.112 220 I CB -0.133 37.867 38.000 -0.000 0.000 1.058 220 I HN 0.205 nan 8.210 nan 0.000 0.396 221 M N 0.690 120.327 119.600 0.063 0.000 2.232 221 M HA 0.225 4.705 4.480 0.000 0.000 0.321 221 M C 0.041 176.374 176.300 0.056 0.000 1.101 221 M CA 0.445 55.792 55.300 0.077 0.000 1.181 221 M CB 0.569 33.216 32.600 0.079 0.000 1.432 221 M HN -0.088 nan 8.290 nan 0.000 0.457 222 D N 1.552 121.987 120.400 0.058 0.000 2.110 222 D HA 0.266 4.907 4.640 0.000 0.000 0.202 222 D C 0.438 176.759 176.300 0.034 0.000 0.975 222 D CA 1.602 55.627 54.000 0.041 0.000 0.839 222 D CB 0.149 40.973 40.800 0.040 0.000 0.996 222 D HN 0.741 nan 8.370 nan 0.000 0.464 223 A N -0.627 122.216 122.820 0.038 0.000 2.586 223 A HA 0.572 4.892 4.320 0.000 0.000 0.290 223 A C -1.343 176.261 177.584 0.033 0.000 1.086 223 A CA -0.791 51.263 52.037 0.028 0.000 0.665 223 A CB 1.521 20.532 19.000 0.018 0.000 1.279 223 A HN 0.053 nan 8.150 nan 0.000 0.423 224 K N -0.118 120.294 120.400 0.020 0.000 2.444 224 K HA 0.891 5.211 4.320 0.000 0.000 0.252 224 K C -1.500 175.089 176.600 -0.019 0.000 0.993 224 K CA -0.667 55.631 56.287 0.018 0.000 0.847 224 K CB 2.283 34.798 32.500 0.024 0.000 1.340 224 K HN 0.901 nan 8.250 nan 0.000 0.446 225 I N 1.093 121.645 120.570 -0.030 0.000 2.571 225 I HA 0.289 4.459 4.170 0.000 0.000 0.289 225 I C -1.639 174.341 176.117 -0.228 0.000 1.115 225 I CA -0.398 60.804 61.300 -0.164 0.000 1.045 225 I CB 2.399 40.297 38.000 -0.169 0.000 1.238 225 I HN 0.802 nan 8.210 nan 0.000 0.424 226 S N 6.929 122.416 115.700 -0.355 0.000 2.449 226 S HA 0.633 5.103 4.470 0.000 0.000 0.310 226 S C -0.947 173.392 174.600 -0.435 0.000 1.096 226 S CA -0.368 57.697 58.200 -0.225 0.000 1.095 226 S CB 0.936 64.077 63.200 -0.099 0.000 1.007 226 S HN 0.372 nan 8.310 nan 0.000 0.474 227 F N 1.220 121.158 119.950 -0.019 0.000 2.458 227 F HA 0.492 5.019 4.527 0.000 0.000 0.336 227 F C 0.731 176.398 175.800 -0.222 0.000 1.114 227 F CA -0.623 57.275 58.000 -0.169 0.000 0.987 227 F CB 1.693 40.579 39.000 -0.190 0.000 1.130 227 F HN 0.352 nan 8.300 nan 0.000 0.458 228 S N 2.506 118.102 115.700 -0.173 0.000 2.462 228 S HA 0.618 5.088 4.470 0.000 0.000 0.294 228 S C -1.303 173.119 174.600 -0.297 0.000 1.144 228 S CA -0.565 57.560 58.200 -0.125 0.000 1.088 228 S CB 0.543 63.713 63.200 -0.049 0.000 1.009 228 S HN 0.426 nan 8.310 nan 0.000 0.484 229 Y N 0.696 121.035 120.300 0.066 0.000 2.499 229 Y HA 0.474 5.024 4.550 0.000 0.000 0.347 229 Y C 0.973 176.859 175.900 -0.024 0.000 0.987 229 Y CA -0.975 57.137 58.100 0.019 0.000 1.044 229 Y CB 1.613 40.077 38.460 0.007 0.000 1.245 229 Y HN 0.632 nan 8.280 nan 0.000 0.461 230 T N -1.502 113.092 114.554 0.067 0.000 2.902 230 T HA 0.285 4.635 4.350 0.000 0.000 0.280 230 T C -2.199 172.419 174.700 -0.137 0.000 0.992 230 T CA -2.194 59.809 62.100 -0.161 0.000 1.015 230 T CB 1.601 70.189 68.868 -0.466 0.000 1.044 230 T HN 0.299 nan 8.240 nan 0.000 0.520 231 P HA -0.121 nan 4.420 nan 0.000 0.216 231 P C 1.040 178.272 177.300 -0.113 0.000 1.150 231 P CA 1.213 64.237 63.100 -0.126 0.000 0.843 231 P CB -0.055 31.584 31.700 -0.101 0.000 0.787 232 D N -0.928 119.387 120.400 -0.142 0.000 2.319 232 D HA -0.027 4.613 4.640 0.000 0.000 0.230 232 D C 0.330 176.595 176.300 -0.057 0.000 1.094 232 D CA -0.192 53.757 54.000 -0.086 0.000 0.856 232 D CB -0.549 40.209 40.800 -0.071 0.000 0.915 232 D HN -0.092 nan 8.370 nan 0.000 0.517 233 L N -0.633 120.566 121.223 -0.040 0.000 3.754 233 L HA -0.200 4.141 4.340 0.000 0.000 0.410 233 L C 0.041 176.992 176.870 0.135 0.000 1.230 233 L CA 0.311 55.168 54.840 0.029 0.000 0.901 233 L CB -2.402 39.610 42.059 -0.078 0.000 1.982 233 L HN 0.259 nan 8.230 nan 0.000 0.822 234 K N 0.210 120.668 120.400 0.096 0.000 2.205 234 K HA 0.553 4.873 4.320 0.000 0.000 0.279 234 K C 0.461 177.122 176.600 0.103 0.000 1.027 234 K CA -0.719 55.617 56.287 0.082 0.000 0.932 234 K CB 0.684 33.194 32.500 0.016 0.000 1.032 234 K HN 0.228 nan 8.250 nan 0.000 0.466 235 I N 4.034 124.635 120.570 0.051 0.000 2.496 235 I HA -0.037 4.133 4.170 0.000 0.000 0.285 235 I C 0.686 176.766 176.117 -0.061 0.000 1.080 235 I CA -0.083 61.158 61.300 -0.098 0.000 1.404 235 I CB 1.185 39.153 38.000 -0.053 0.000 1.403 235 I HN 0.442 nan 8.210 nan 0.000 0.539 236 V N 4.842 124.698 119.914 -0.096 0.000 3.398 236 V HA 0.440 4.561 4.120 0.000 0.000 0.298 236 V C 0.413 176.484 176.094 -0.037 0.000 1.496 236 V CA 0.330 62.611 62.300 -0.033 0.000 1.044 236 V CB 0.740 32.566 31.823 0.005 0.000 0.880 236 V HN 0.965 nan 8.190 nan 0.000 0.443 237 G N 0.279 109.035 108.800 -0.073 0.000 2.473 237 G HA2 0.560 4.520 3.960 0.000 0.000 0.298 237 G HA3 0.560 4.520 3.960 0.000 0.000 0.298 237 G C -1.732 173.095 174.900 -0.121 0.000 1.575 237 G CA -0.456 44.600 45.100 -0.073 0.000 0.846 237 G HN 0.009 nan 8.290 nan 0.000 0.585 238 I N 0.266 120.751 120.570 -0.142 0.000 2.656 238 I HA 0.561 4.731 4.170 0.000 0.000 0.292 238 I C -0.758 175.228 176.117 -0.218 0.000 1.144 238 I CA -0.823 60.317 61.300 -0.266 0.000 1.038 238 I CB 2.719 40.562 38.000 -0.263 0.000 1.244 238 I HN 0.485 nan 8.210 nan 0.000 0.420 239 Q N 5.593 125.234 119.800 -0.266 0.000 2.269 239 Q HA 0.326 4.666 4.340 0.000 0.000 0.263 239 Q C -1.215 174.673 176.000 -0.187 0.000 0.983 239 Q CA -0.684 55.015 55.803 -0.174 0.000 0.777 239 Q CB 1.894 30.564 28.738 -0.114 0.000 1.273 239 Q HN 0.508 nan 8.270 nan 0.000 0.440 240 K N 2.045 122.360 120.400 -0.142 0.000 2.218 240 K HA 0.573 4.893 4.320 0.000 0.000 0.276 240 K C -0.947 175.616 176.600 -0.062 0.000 1.022 240 K CA -0.052 56.174 56.287 -0.103 0.000 0.946 240 K CB 1.040 33.496 32.500 -0.072 0.000 1.000 240 K HN 0.595 nan 8.250 nan 0.000 0.468 241 S N 0.938 116.613 115.700 -0.042 0.000 2.564 241 S HA 0.789 5.259 4.470 0.000 0.000 0.274 241 S C -1.301 173.297 174.600 -0.003 0.000 1.124 241 S CA 0.264 58.453 58.200 -0.018 0.000 0.869 241 S CB 1.598 64.790 63.200 -0.012 0.000 1.105 241 S HN 1.078 nan 8.310 nan 0.000 0.472 242 G N 2.289 111.091 108.800 0.004 0.000 2.587 242 G HA2 -0.048 3.912 3.960 0.000 0.000 0.686 242 G HA3 -0.048 3.912 3.960 0.000 0.000 0.686 242 G C -0.687 174.218 174.900 0.007 0.000 1.236 242 G CA -0.273 44.834 45.100 0.011 0.000 0.820 242 G HN 0.835 nan 8.290 nan 0.000 0.645 243 K N 0.212 120.617 120.400 0.009 0.000 2.708 243 K HA 0.534 4.854 4.320 0.000 0.000 0.219 243 K C 0.936 177.541 176.600 0.008 0.000 1.068 243 K CA 0.136 56.426 56.287 0.006 0.000 1.212 243 K CB 0.812 33.315 32.500 0.004 0.000 0.978 243 K HN 1.097 nan 8.250 nan 0.000 0.475 244 G N 0.143 108.949 108.800 0.010 0.000 2.949 244 G HA2 0.458 4.418 3.960 0.000 0.000 0.285 244 G HA3 0.458 4.418 3.960 0.000 0.000 0.285 244 G C -1.097 173.809 174.900 0.010 0.000 1.395 244 G CA -0.766 44.341 45.100 0.012 0.000 0.901 244 G HN 0.209 nan 8.290 nan 0.000 0.519 245 S N -1.593 114.113 115.700 0.011 0.000 2.786 245 S HA 0.871 5.341 4.470 0.000 0.000 0.307 245 S C -0.373 174.236 174.600 0.015 0.000 1.121 245 S CA -0.658 57.548 58.200 0.010 0.000 0.975 245 S CB 1.936 65.141 63.200 0.008 0.000 1.220 245 S HN 0.713 nan 8.310 nan 0.000 0.550 246 M N 1.735 121.344 119.600 0.016 0.000 2.413 246 M HA 0.376 4.856 4.480 0.000 0.000 0.287 246 M C -0.636 175.676 176.300 0.020 0.000 1.186 246 M CA -0.397 54.916 55.300 0.022 0.000 0.927 246 M CB 2.449 35.067 32.600 0.029 0.000 1.715 246 M HN 1.073 nan 8.290 nan 0.000 0.478 247 S N 2.509 118.221 115.700 0.019 0.000 2.645 247 S HA 0.403 4.873 4.470 0.000 0.000 0.266 247 S C 0.999 175.613 174.600 0.024 0.000 1.258 247 S CA -0.709 57.501 58.200 0.016 0.000 0.990 247 S CB 0.702 63.907 63.200 0.008 0.000 0.967 247 S HN 0.786 nan 8.310 nan 0.000 0.556 248 L N 0.786 122.021 121.223 0.021 0.000 1.990 248 L HA -0.210 4.131 4.340 0.000 0.000 0.213 248 L C 3.056 179.944 176.870 0.030 0.000 1.072 248 L CA 1.837 56.693 54.840 0.026 0.000 0.755 248 L CB -0.757 41.313 42.059 0.019 0.000 0.889 248 L HN 0.770 nan 8.230 nan 0.000 0.432 249 Q N -0.524 119.287 119.800 0.019 0.000 2.224 249 Q HA -0.185 4.155 4.340 0.000 0.000 0.203 249 Q C 1.828 177.841 176.000 0.021 0.000 0.970 249 Q CA 1.132 56.945 55.803 0.016 0.000 0.865 249 Q CB -0.050 28.691 28.738 0.005 0.000 0.922 249 Q HN 0.469 nan 8.270 nan 0.000 0.445 250 D N 0.730 121.146 120.400 0.026 0.000 2.104 250 D HA -0.171 4.469 4.640 0.000 0.000 0.194 250 D C 1.767 178.108 176.300 0.068 0.000 0.994 250 D CA 1.131 55.153 54.000 0.037 0.000 0.830 250 D CB -0.130 40.692 40.800 0.037 0.000 0.959 250 D HN 0.259 nan 8.370 nan 0.000 0.452 251 I N 0.835 121.457 120.570 0.086 0.000 2.252 251 I HA -0.222 3.948 4.170 0.000 0.000 0.245 251 I C 2.208 178.402 176.117 0.129 0.000 1.102 251 I CA 0.881 62.272 61.300 0.151 0.000 1.385 251 I CB -0.125 37.959 38.000 0.140 0.000 1.064 251 I HN -0.077 nan 8.210 nan 0.000 0.414 252 D N 0.861 121.301 120.400 0.067 0.000 2.103 252 D HA -0.256 4.384 4.640 0.000 0.000 0.190 252 D C 2.169 178.463 176.300 -0.009 0.000 0.997 252 D CA 1.818 55.833 54.000 0.025 0.000 0.833 252 D CB -0.085 40.725 40.800 0.016 0.000 0.961 252 D HN 0.374 nan 8.370 nan 0.000 0.447 253 Q N -0.285 119.516 119.800 0.001 0.000 2.124 253 Q HA -0.070 4.271 4.340 0.000 0.000 0.202 253 Q C 2.246 178.228 176.000 -0.029 0.000 0.977 253 Q CA 1.340 57.133 55.803 -0.016 0.000 0.850 253 Q CB -0.135 28.600 28.738 -0.004 0.000 0.901 253 Q HN 0.319 nan 8.270 nan 0.000 0.429 254 A N 1.442 124.270 122.820 0.012 0.000 1.908 254 A HA -0.274 4.046 4.320 0.000 0.000 0.218 254 A C 1.960 179.431 177.584 -0.189 0.000 1.181 254 A CA 1.922 53.984 52.037 0.041 0.000 0.627 254 A CB -0.529 18.613 19.000 0.236 0.000 0.818 254 A HN 0.449 nan 8.150 nan 0.000 0.445 255 E N 0.424 120.377 120.200 -0.411 0.000 2.072 255 E HA -0.167 4.184 4.350 0.000 0.000 0.190 255 E C 1.728 178.100 176.600 -0.379 0.000 0.982 255 E CA 1.574 57.445 56.400 -0.882 0.000 0.803 255 E CB -0.536 28.682 29.700 -0.803 0.000 0.755 255 E HN 0.512 nan 8.360 nan 0.000 0.453 256 N N 0.038 118.614 118.700 -0.207 0.000 2.036 256 N HA -0.152 4.588 4.740 0.000 0.000 0.195 256 N C 1.700 177.132 175.510 -0.130 0.000 1.037 256 N CA 2.462 55.431 53.050 -0.135 0.000 0.855 256 N CB -0.603 37.833 38.487 -0.085 0.000 1.033 256 N HN 0.367 nan 8.380 nan 0.000 0.423 257 T N 1.321 115.811 114.554 -0.106 0.000 2.652 257 T HA -0.106 4.244 4.350 0.000 0.000 0.267 257 T C 2.018 176.674 174.700 -0.072 0.000 1.039 257 T CA 1.588 63.645 62.100 -0.072 0.000 1.153 257 T CB -0.510 68.335 68.868 -0.039 0.000 0.863 257 T HN 0.370 nan 8.240 nan 0.000 0.428 258 A N 1.576 124.346 122.820 -0.083 0.000 1.908 258 A HA -0.173 4.147 4.320 0.000 0.000 0.218 258 A C 2.319 179.835 177.584 -0.113 0.000 1.181 258 A CA 2.094 54.142 52.037 0.019 0.000 0.627 258 A CB -0.646 18.398 19.000 0.073 0.000 0.818 258 A HN 0.451 nan 8.150 nan 0.000 0.445 259 R N 0.222 120.541 120.500 -0.302 0.000 2.066 259 R HA -0.119 4.221 4.340 0.000 0.000 0.232 259 R C 2.423 178.492 176.300 -0.385 0.000 1.131 259 R CA 1.966 57.685 56.100 -0.635 0.000 0.955 259 R CB -0.307 29.722 30.300 -0.452 0.000 0.851 259 R HN 0.635 nan 8.270 nan 0.000 0.432 260 S N -1.219 114.353 115.700 -0.213 0.000 2.481 260 S HA -0.050 4.420 4.470 0.000 0.000 0.231 260 S C 1.650 176.191 174.600 -0.099 0.000 0.996 260 S CA 1.260 59.375 58.200 -0.142 0.000 0.942 260 S CB -0.019 63.123 63.200 -0.096 0.000 0.768 260 S HN 0.316 nan 8.310 nan 0.000 0.520 261 T N 2.538 117.050 114.554 -0.071 0.000 2.851 261 T HA 0.210 4.560 4.350 0.000 0.000 0.262 261 T C 2.272 176.958 174.700 -0.023 0.000 1.043 261 T CA 1.045 63.154 62.100 0.016 0.000 1.140 261 T CB -0.757 68.187 68.868 0.127 0.000 0.872 261 T HN 0.595 nan 8.240 nan 0.000 0.446 262 A N 1.446 124.204 122.820 -0.103 0.000 1.927 262 A HA -0.137 4.184 4.320 0.000 0.000 0.220 262 A C 2.550 180.059 177.584 -0.124 0.000 1.185 262 A CA 1.794 53.753 52.037 -0.130 0.000 0.639 262 A CB -1.229 17.554 19.000 -0.362 0.000 0.820 262 A HN 0.371 nan 8.150 nan 0.000 0.451 263 V N -0.083 119.745 119.914 -0.143 0.000 2.295 263 V HA -0.316 3.804 4.120 0.000 0.000 0.246 263 V C 2.432 178.478 176.094 -0.079 0.000 1.049 263 V CA 2.498 64.733 62.300 -0.109 0.000 1.024 263 V CB -0.818 30.942 31.823 -0.105 0.000 0.648 263 V HN 0.582 nan 8.190 nan 0.000 0.447 264 K N -0.171 120.189 120.400 -0.067 0.000 2.026 264 K HA -0.165 4.155 4.320 0.000 0.000 0.208 264 K C 2.116 178.671 176.600 -0.074 0.000 1.048 264 K CA 1.480 57.735 56.287 -0.054 0.000 0.929 264 K CB -0.446 32.038 32.500 -0.027 0.000 0.713 264 K HN 0.254 nan 8.250 nan 0.000 0.439 265 L N 1.292 122.450 121.223 -0.108 0.000 2.093 265 L HA -0.102 4.238 4.340 0.000 0.000 0.208 265 L C 1.865 178.666 176.870 -0.115 0.000 1.085 265 L CA 1.400 56.135 54.840 -0.174 0.000 0.755 265 L CB -0.223 41.657 42.059 -0.298 0.000 0.904 265 L HN 0.140 nan 8.230 nan 0.000 0.435 266 L N -0.852 120.320 121.223 -0.084 0.000 2.046 266 L HA -0.213 4.127 4.340 0.000 0.000 0.208 266 L C 2.506 179.341 176.870 -0.059 0.000 1.077 266 L CA 1.407 56.210 54.840 -0.061 0.000 0.747 266 L CB -0.482 41.546 42.059 -0.052 0.000 0.896 266 L HN 0.335 nan 8.230 nan 0.000 0.432 267 E N -0.380 119.785 120.200 -0.059 0.000 2.077 267 E HA -0.274 4.077 4.350 0.000 0.000 0.193 267 E C 2.059 178.629 176.600 -0.051 0.000 0.989 267 E CA 1.218 57.586 56.400 -0.054 0.000 0.800 267 E CB -0.025 29.644 29.700 -0.051 0.000 0.746 267 E HN 0.467 nan 8.360 nan 0.000 0.452 268 E N 0.556 120.731 120.200 -0.042 0.000 2.106 268 E HA -0.179 4.171 4.350 0.000 0.000 0.192 268 E C 2.156 178.800 176.600 0.074 0.000 0.984 268 E CA 0.340 56.734 56.400 -0.009 0.000 0.806 268 E CB 0.066 29.768 29.700 0.005 0.000 0.750 268 E HN 0.058 nan 8.360 nan 0.000 0.458 269 L N 1.650 122.892 121.223 0.031 0.000 2.012 269 L HA -0.214 4.126 4.340 0.000 0.000 0.210 269 L C 1.910 178.777 176.870 -0.006 0.000 1.073 269 L CA 1.931 56.787 54.840 0.026 0.000 0.748 269 L CB -0.268 41.763 42.059 -0.047 0.000 0.891 269 L HN -0.049 nan 8.230 nan 0.000 0.431 270 K N -0.638 119.728 120.400 -0.058 0.000 2.057 270 K HA -0.184 4.136 4.320 0.000 0.000 0.207 270 K C 2.164 178.718 176.600 -0.077 0.000 1.049 270 K CA 1.576 57.806 56.287 -0.096 0.000 0.931 270 K CB -0.167 32.280 32.500 -0.089 0.000 0.714 270 K HN 0.279 nan 8.250 nan 0.000 0.440 271 K N -0.020 120.332 120.400 -0.081 0.000 2.074 271 K HA -0.201 4.120 4.320 0.000 0.000 0.209 271 K C 1.995 178.509 176.600 -0.142 0.000 1.048 271 K CA 1.739 57.949 56.287 -0.128 0.000 0.926 271 K CB -0.182 32.206 32.500 -0.187 0.000 0.713 271 K HN 0.292 nan 8.250 nan 0.000 0.444 272 H N 0.038 119.071 119.070 -0.062 0.000 2.357 272 H HA -0.022 4.534 4.556 0.000 0.000 0.301 272 H C 1.720 177.015 175.328 -0.054 0.000 1.082 272 H CA 1.282 57.299 56.048 -0.051 0.000 1.342 272 H CB 0.095 29.826 29.762 -0.052 0.000 1.389 272 H HN 0.051 nan 8.280 nan 0.000 0.511 273 L N -0.736 120.505 121.223 0.031 0.000 2.478 273 L HA 0.110 4.450 4.340 0.000 0.000 0.223 273 L C 1.098 177.943 176.870 -0.041 0.000 1.140 273 L CA 0.463 55.279 54.840 -0.041 0.000 0.842 273 L CB -0.120 41.820 42.059 -0.199 0.000 0.953 273 L HN 0.505 nan 8.230 nan 0.000 0.452 274 G N 1.267 110.042 108.800 -0.041 0.000 2.289 274 G HA2 -0.265 3.695 3.960 0.000 0.000 0.280 274 G HA3 -0.265 3.695 3.960 0.000 0.000 0.280 274 G C 0.357 175.228 174.900 -0.049 0.000 1.089 274 G CA 0.151 45.229 45.100 -0.037 0.000 0.939 274 G HN 0.281 nan 8.290 nan 0.000 0.499 275 I N 0.000 120.524 120.570 -0.076 0.000 2.984 275 I HA 0.000 4.170 4.170 0.000 0.000 0.288 275 I CA 0.000 61.245 61.300 -0.091 0.000 1.566 275 I CB 0.000 37.971 38.000 -0.049 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494