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 2wss_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATLKDITRRL KSIKNIQKIT KSMKMVAAAK YARAERELKP ARVYGVGSLA DATA SEQUENCE LYEKADIKTP EXXXXXXXXG VSSDRGLCGA IHSSVAKQMK SEAANLXXXX DATA SEQUENCE KEVKIIGVGD KIRSILHRTH SDQFLVTFKE VGRRPPTFGD ASVIALELLN DATA SEQUENCE SGYEFDEGSI IFNRFRSVIS YKTEEKPIFS LDTISSAESM SIYDDIDADV DATA SEQUENCE LRNYQEYSLA NIIYYSLKES TTSEQSARMT AMDNASKNAS EMIDKLTLTF DATA SEQUENCE NRTRQAVITK ELIEIISGAA AL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.568 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 T N 2.874 117.419 114.554 -0.015 0.000 2.889 2 T HA 0.405 4.772 4.350 0.028 0.000 0.291 2 T C 1.890 176.576 174.700 -0.023 0.000 0.995 2 T CA -0.457 61.629 62.100 -0.023 0.000 1.092 2 T CB 0.943 69.807 68.868 -0.007 0.000 0.954 2 T HN 0.454 nan 8.240 nan 0.000 0.506 3 L N 2.049 123.233 121.223 -0.064 0.000 1.978 3 L HA -0.214 4.143 4.340 0.028 0.000 0.218 3 L C 2.929 179.846 176.870 0.079 0.000 1.075 3 L CA 1.590 56.391 54.840 -0.064 0.000 0.767 3 L CB -0.503 41.494 42.059 -0.102 0.000 0.890 3 L HN 0.715 nan 8.230 nan 0.000 0.434 4 K N 0.010 120.443 120.400 0.055 0.000 2.107 4 K HA -0.262 4.075 4.320 0.028 0.000 0.211 4 K C 1.588 178.230 176.600 0.069 0.000 1.049 4 K CA 2.413 58.739 56.287 0.065 0.000 0.927 4 K CB -0.293 32.228 32.500 0.036 0.000 0.714 4 K HN 0.447 nan 8.250 nan 0.000 0.452 5 D N 0.402 120.836 120.400 0.056 0.000 2.106 5 D HA -0.096 4.561 4.640 0.028 0.000 0.203 5 D C 1.973 178.317 176.300 0.073 0.000 0.977 5 D CA 0.618 54.648 54.000 0.050 0.000 0.844 5 D CB -0.311 40.508 40.800 0.032 0.000 1.002 5 D HN 0.063 nan 8.370 nan 0.000 0.461 6 I N 1.657 122.287 120.570 0.101 0.000 2.143 6 I HA -0.300 3.886 4.170 0.028 0.000 0.245 6 I C 2.171 178.384 176.117 0.160 0.000 1.068 6 I CA 1.624 63.017 61.300 0.155 0.000 1.326 6 I CB -1.954 36.203 38.000 0.261 0.000 1.028 6 I HN 0.081 nan 8.210 nan 0.000 0.412 7 T N 0.408 115.076 114.554 0.191 0.000 2.708 7 T HA -0.210 4.157 4.350 0.028 0.000 0.266 7 T C 1.997 176.722 174.700 0.042 0.000 1.037 7 T CA 1.472 63.631 62.100 0.098 0.000 1.146 7 T CB -0.377 68.559 68.868 0.113 0.000 0.865 7 T HN 0.306 nan 8.240 nan 0.000 0.435 8 R N 1.195 121.723 120.500 0.048 0.000 2.113 8 R HA -0.135 4.222 4.340 0.028 0.000 0.231 8 R C 2.695 179.007 176.300 0.020 0.000 1.129 8 R CA 1.888 58.005 56.100 0.027 0.000 0.915 8 R CB -0.302 30.015 30.300 0.027 0.000 0.837 8 R HN 0.257 nan 8.270 nan 0.000 0.430 9 R N 0.418 120.935 120.500 0.028 0.000 2.133 9 R HA -0.167 4.190 4.340 0.028 0.000 0.247 9 R C 2.407 178.715 176.300 0.013 0.000 1.151 9 R CA 1.689 57.802 56.100 0.021 0.000 0.971 9 R CB -0.350 29.967 30.300 0.027 0.000 0.866 9 R HN 0.365 nan 8.270 nan 0.000 0.447 10 L N 0.538 121.768 121.223 0.012 0.000 1.989 10 L HA -0.259 4.098 4.340 0.028 0.000 0.211 10 L C 2.662 179.519 176.870 -0.021 0.000 1.071 10 L CA 1.896 56.729 54.840 -0.012 0.000 0.749 10 L CB -0.485 41.547 42.059 -0.046 0.000 0.890 10 L HN 0.291 nan 8.230 nan 0.000 0.431 11 K N -0.588 119.800 120.400 -0.020 0.000 2.032 11 K HA -0.235 4.101 4.320 0.028 0.000 0.209 11 K C 2.361 178.954 176.600 -0.012 0.000 1.048 11 K CA 1.845 58.120 56.287 -0.020 0.000 0.927 11 K CB -0.138 32.353 32.500 -0.016 0.000 0.712 11 K HN 0.133 nan 8.250 nan 0.000 0.441 12 S N 0.719 116.416 115.700 -0.006 0.000 2.359 12 S HA -0.181 4.306 4.470 0.028 0.000 0.222 12 S C 1.921 176.518 174.600 -0.005 0.000 1.038 12 S CA 1.756 59.954 58.200 -0.003 0.000 1.051 12 S CB -0.339 62.862 63.200 0.001 0.000 0.944 12 S HN 0.356 nan 8.310 nan 0.000 0.433 13 I N 0.923 121.491 120.570 -0.004 0.000 2.286 13 I HA -0.161 4.026 4.170 0.028 0.000 0.248 13 I C 2.521 178.632 176.117 -0.009 0.000 1.115 13 I CA 1.243 62.540 61.300 -0.005 0.000 1.392 13 I CB -0.386 37.612 38.000 -0.003 0.000 1.065 13 I HN 0.306 nan 8.210 nan 0.000 0.418 14 K N 0.580 120.972 120.400 -0.014 0.000 2.280 14 K HA -0.152 4.184 4.320 0.028 0.000 0.202 14 K C 1.734 178.326 176.600 -0.014 0.000 1.047 14 K CA 1.039 57.316 56.287 -0.018 0.000 0.942 14 K CB -0.092 32.392 32.500 -0.026 0.000 0.739 14 K HN 0.334 nan 8.250 nan 0.000 0.457 15 N N 0.878 119.571 118.700 -0.012 0.000 2.258 15 N HA 0.018 4.775 4.740 0.028 0.000 0.183 15 N C 1.776 177.281 175.510 -0.007 0.000 1.029 15 N CA 0.754 53.799 53.050 -0.010 0.000 0.857 15 N CB -0.133 38.349 38.487 -0.008 0.000 1.008 15 N HN 0.056 nan 8.380 nan 0.000 0.433 16 I N 1.537 122.104 120.570 -0.006 0.000 2.290 16 I HA -0.329 3.858 4.170 0.028 0.000 0.253 16 I C 2.521 178.635 176.117 -0.005 0.000 1.112 16 I CA 1.288 62.585 61.300 -0.005 0.000 1.377 16 I CB -0.216 37.782 38.000 -0.004 0.000 1.060 16 I HN 0.274 nan 8.210 nan 0.000 0.428 17 Q N 1.284 121.080 119.800 -0.007 0.000 2.083 17 Q HA -0.196 4.161 4.340 0.028 0.000 0.198 17 Q C 2.160 178.156 176.000 -0.007 0.000 0.969 17 Q CA 1.566 57.365 55.803 -0.007 0.000 0.838 17 Q CB 0.098 28.831 28.738 -0.009 0.000 0.900 17 Q HN 0.491 nan 8.270 nan 0.000 0.436 18 K N 0.002 120.397 120.400 -0.008 0.000 2.031 18 K HA -0.047 4.289 4.320 0.028 0.000 0.205 18 K C 2.229 178.825 176.600 -0.006 0.000 1.049 18 K CA 1.039 57.321 56.287 -0.007 0.000 0.939 18 K CB -0.073 32.422 32.500 -0.008 0.000 0.717 18 K HN 0.160 nan 8.250 nan 0.000 0.438 19 I N 0.682 121.248 120.570 -0.006 0.000 2.264 19 I HA -0.304 3.882 4.170 0.028 0.000 0.248 19 I C 2.181 178.296 176.117 -0.004 0.000 1.111 19 I CA 1.289 62.586 61.300 -0.005 0.000 1.382 19 I CB -0.371 37.626 38.000 -0.005 0.000 1.060 19 I HN 0.181 nan 8.210 nan 0.000 0.418 20 T N 0.267 114.818 114.554 -0.004 0.000 2.701 20 T HA -0.209 4.158 4.350 0.028 0.000 0.263 20 T C 1.944 176.642 174.700 -0.004 0.000 1.040 20 T CA 1.434 63.532 62.100 -0.004 0.000 1.147 20 T CB -0.189 68.677 68.868 -0.004 0.000 0.865 20 T HN 0.289 nan 8.240 nan 0.000 0.426 21 K N 1.020 121.417 120.400 -0.005 0.000 2.152 21 K HA -0.147 4.190 4.320 0.028 0.000 0.206 21 K C 2.537 179.135 176.600 -0.003 0.000 1.048 21 K CA 1.680 57.965 56.287 -0.004 0.000 0.933 21 K CB -0.225 32.272 32.500 -0.005 0.000 0.721 21 K HN 0.341 nan 8.250 nan 0.000 0.447 22 S N 0.691 116.389 115.700 -0.003 0.000 2.335 22 S HA -0.205 4.282 4.470 0.028 0.000 0.217 22 S C 2.099 176.699 174.600 -0.001 0.000 1.032 22 S CA 1.244 59.443 58.200 -0.002 0.000 0.985 22 S CB -0.340 62.859 63.200 -0.002 0.000 0.896 22 S HN 0.479 nan 8.310 nan 0.000 0.445 23 M N 1.451 121.050 119.600 -0.001 0.000 2.267 23 M HA -0.134 4.362 4.480 0.028 0.000 0.263 23 M C 2.224 178.524 176.300 -0.000 0.000 1.063 23 M CA 1.918 57.217 55.300 -0.001 0.000 1.090 23 M CB -0.305 32.294 32.600 -0.002 0.000 1.392 23 M HN 0.558 nan 8.290 nan 0.000 0.422 24 K N 0.410 120.809 120.400 -0.002 0.000 2.057 24 K HA -0.167 4.170 4.320 0.028 0.000 0.207 24 K C 1.606 178.206 176.600 0.001 0.000 1.049 24 K CA 1.719 58.004 56.287 -0.004 0.000 0.931 24 K CB -0.161 32.335 32.500 -0.007 0.000 0.714 24 K HN 0.415 nan 8.250 nan 0.000 0.440 25 M N 0.473 120.075 119.600 0.004 0.000 2.506 25 M HA -0.047 4.450 4.480 0.028 0.000 0.260 25 M C 1.836 178.144 176.300 0.015 0.000 1.104 25 M CA 0.189 55.495 55.300 0.010 0.000 1.112 25 M CB 0.443 33.048 32.600 0.008 0.000 1.401 25 M HN -0.004 nan 8.290 nan 0.000 0.473 26 V N 0.463 120.384 119.914 0.011 0.000 2.221 26 V HA -0.241 3.896 4.120 0.028 0.000 0.242 26 V C 2.548 178.654 176.094 0.020 0.000 1.041 26 V CA 2.254 64.561 62.300 0.012 0.000 0.995 26 V CB -0.896 30.931 31.823 0.006 0.000 0.635 26 V HN 0.502 nan 8.190 nan 0.000 0.448 27 A N -0.240 122.591 122.820 0.018 0.000 1.997 27 A HA -0.260 4.076 4.320 0.028 0.000 0.221 27 A C 2.361 179.983 177.584 0.063 0.000 1.172 27 A CA 2.542 54.597 52.037 0.030 0.000 0.645 27 A CB -0.906 18.102 19.000 0.014 0.000 0.813 27 A HN 0.684 nan 8.150 nan 0.000 0.454 28 A N -0.260 122.590 122.820 0.049 0.000 1.865 28 A HA 0.093 4.430 4.320 0.028 0.000 0.217 28 A C 2.563 180.238 177.584 0.152 0.000 1.191 28 A CA 2.527 54.611 52.037 0.079 0.000 0.623 28 A CB -1.168 17.857 19.000 0.041 0.000 0.826 28 A HN 1.172 nan 8.150 nan 0.000 0.444 29 A N -0.790 122.081 122.820 0.086 0.000 1.873 29 A HA -0.113 4.224 4.320 0.028 0.000 0.215 29 A C 2.101 179.709 177.584 0.040 0.000 1.186 29 A CA 1.749 53.824 52.037 0.062 0.000 0.616 29 A CB -0.492 18.525 19.000 0.028 0.000 0.823 29 A HN 0.509 nan 8.150 nan 0.000 0.442 30 K N -1.462 118.958 120.400 0.035 0.000 2.089 30 K HA -0.259 4.078 4.320 0.028 0.000 0.210 30 K C 1.910 178.506 176.600 -0.007 0.000 1.048 30 K CA 2.181 58.471 56.287 0.005 0.000 0.926 30 K CB -0.424 32.082 32.500 0.009 0.000 0.714 30 K HN 0.759 nan 8.250 nan 0.000 0.448 31 Y N 0.012 120.271 120.300 -0.069 0.000 2.263 31 Y HA -0.068 4.499 4.550 0.028 0.000 0.292 31 Y C 1.895 177.731 175.900 -0.108 0.000 1.130 31 Y CA 1.152 59.191 58.100 -0.101 0.000 1.179 31 Y CB -0.254 38.162 38.460 -0.074 0.000 0.998 31 Y HN -0.007 nan 8.280 nan 0.000 0.532 32 A N 0.778 123.418 122.820 -0.301 0.000 2.121 32 A HA -0.056 4.280 4.320 0.028 0.000 0.218 32 A C 2.303 179.683 177.584 -0.340 0.000 1.154 32 A CA 1.305 53.095 52.037 -0.412 0.000 0.679 32 A CB -0.684 18.313 19.000 -0.005 0.000 0.795 32 A HN 0.600 nan 8.150 nan 0.000 0.458 33 R N -0.820 119.524 120.500 -0.260 0.000 2.074 33 R HA 0.171 4.528 4.340 0.028 0.000 0.218 33 R C 2.146 178.295 176.300 -0.251 0.000 1.137 33 R CA 0.920 56.901 56.100 -0.200 0.000 0.998 33 R CB -0.288 29.940 30.300 -0.120 0.000 0.895 33 R HN 0.344 nan 8.270 nan 0.000 0.442 34 A N 1.147 123.801 122.820 -0.276 0.000 2.245 34 A HA -0.176 4.160 4.320 0.028 0.000 0.217 34 A C 1.817 179.171 177.584 -0.385 0.000 1.171 34 A CA 1.421 53.286 52.037 -0.286 0.000 0.688 34 A CB -0.403 18.446 19.000 -0.252 0.000 0.781 34 A HN 0.493 nan 8.150 nan 0.000 0.479 35 E N -0.061 119.839 120.200 -0.499 0.000 2.132 35 E HA -0.030 4.336 4.350 0.028 0.000 0.193 35 E C 2.134 178.568 176.600 -0.277 0.000 0.951 35 E CA 0.221 56.320 56.400 -0.501 0.000 0.843 35 E CB -0.141 29.118 29.700 -0.735 0.000 0.807 35 E HN 0.629 nan 8.360 nan 0.000 0.467 36 R N 0.806 121.166 120.500 -0.232 0.000 2.080 36 R HA -0.117 4.240 4.340 0.028 0.000 0.236 36 R C 2.094 178.334 176.300 -0.100 0.000 1.137 36 R CA 1.743 57.766 56.100 -0.129 0.000 0.943 36 R CB -0.241 29.996 30.300 -0.105 0.000 0.846 36 R HN 0.230 nan 8.270 nan 0.000 0.431 37 E N 0.454 120.583 120.200 -0.119 0.000 2.510 37 E HA -0.161 4.205 4.350 0.028 0.000 0.202 37 E C 1.369 177.915 176.600 -0.090 0.000 1.072 37 E CA 0.304 56.651 56.400 -0.088 0.000 0.883 37 E CB 0.090 29.732 29.700 -0.097 0.000 0.818 37 E HN 0.170 nan 8.360 nan 0.000 0.548 38 L N 0.046 121.201 121.223 -0.114 0.000 2.388 38 L HA 0.088 4.445 4.340 0.028 0.000 0.209 38 L C 1.926 178.792 176.870 -0.007 0.000 1.061 38 L CA 1.046 55.829 54.840 -0.095 0.000 0.834 38 L CB -0.004 41.952 42.059 -0.172 0.000 1.029 38 L HN -0.232 nan 8.230 nan 0.000 0.473 39 K N 0.662 121.058 120.400 -0.006 0.000 2.015 39 K HA -0.175 4.162 4.320 0.028 0.000 0.220 39 K C -0.729 175.915 176.600 0.073 0.000 1.055 39 K CA 2.551 58.861 56.287 0.039 0.000 0.951 39 K CB -1.532 30.983 32.500 0.025 0.000 0.725 39 K HN 0.231 nan 8.250 nan 0.000 0.449 40 P HA -0.199 nan 4.420 nan 0.000 0.202 40 P C 0.892 178.285 177.300 0.155 0.000 1.149 40 P CA 2.339 65.501 63.100 0.103 0.000 0.931 40 P CB -0.423 31.322 31.700 0.076 0.000 0.762 41 A N -0.705 122.201 122.820 0.144 0.000 2.183 41 A HA -0.325 4.012 4.320 0.028 0.000 0.224 41 A C 2.292 180.073 177.584 0.328 0.000 1.169 41 A CA 2.206 54.383 52.037 0.235 0.000 0.674 41 A CB -1.214 17.858 19.000 0.120 0.000 0.812 41 A HN 0.159 nan 8.150 nan 0.000 0.481 42 R N -0.918 119.744 120.500 0.269 0.000 2.046 42 R HA 0.024 4.380 4.340 0.028 0.000 0.223 42 R C 2.001 178.437 176.300 0.227 0.000 1.179 42 R CA 1.353 57.662 56.100 0.348 0.000 0.952 42 R CB -0.586 29.879 30.300 0.276 0.000 0.843 42 R HN 0.194 nan 8.270 nan 0.000 0.439 43 V N 1.195 121.213 119.914 0.172 0.000 2.242 43 V HA -0.379 3.758 4.120 0.028 0.000 0.257 43 V C 2.141 178.309 176.094 0.122 0.000 1.073 43 V CA 2.449 64.820 62.300 0.119 0.000 1.058 43 V CB -1.035 30.857 31.823 0.114 0.000 0.664 43 V HN 0.460 nan 8.190 nan 0.000 0.451 44 Y N 1.751 122.086 120.300 0.059 0.000 2.009 44 Y HA -0.200 4.367 4.550 0.027 0.000 0.260 44 Y C 2.478 178.379 175.900 0.002 0.000 1.118 44 Y CA 2.033 60.163 58.100 0.050 0.000 1.087 44 Y CB -1.316 37.189 38.460 0.075 0.000 0.970 44 Y HN 0.185 nan 8.280 nan 0.000 0.481 45 G N -0.275 108.847 108.800 0.537 0.000 2.545 45 G HA2 -0.311 3.666 3.960 0.028 0.000 0.222 45 G HA3 -0.311 3.666 3.960 0.028 0.000 0.222 45 G C 1.726 176.412 174.900 -0.356 0.000 1.126 45 G CA 1.738 46.965 45.100 0.212 0.000 0.754 45 G HN 0.437 nan 8.290 nan 0.000 0.583 46 V N 1.375 121.064 119.914 -0.376 0.000 2.237 46 V HA -0.068 4.069 4.120 0.028 0.000 0.245 46 V C 3.177 179.150 176.094 -0.201 0.000 1.046 46 V CA 2.133 64.214 62.300 -0.366 0.000 1.007 46 V CB -1.184 30.533 31.823 -0.178 0.000 0.638 46 V HN 0.454 nan 8.190 nan 0.000 0.445 47 G N -0.488 108.232 108.800 -0.134 0.000 2.485 47 G HA2 -0.332 3.645 3.960 0.028 0.000 0.221 47 G HA3 -0.332 3.645 3.960 0.028 0.000 0.221 47 G C 1.828 176.673 174.900 -0.092 0.000 1.115 47 G CA 1.400 46.442 45.100 -0.097 0.000 0.751 47 G HN 0.611 nan 8.290 nan 0.000 0.567 48 S N -0.293 115.316 115.700 -0.152 0.000 2.500 48 S HA 0.061 4.548 4.470 0.028 0.000 0.239 48 S C 2.092 176.657 174.600 -0.059 0.000 0.989 48 S CA 0.907 59.045 58.200 -0.104 0.000 0.951 48 S CB -0.176 62.943 63.200 -0.136 0.000 0.759 48 S HN 0.350 nan 8.310 nan 0.000 0.523 49 L N 0.084 121.260 121.223 -0.080 0.000 2.556 49 L HA 0.366 4.723 4.340 0.028 0.000 0.226 49 L C 2.864 179.777 176.870 0.072 0.000 1.089 49 L CA 0.526 55.349 54.840 -0.028 0.000 0.864 49 L CB -0.602 41.391 42.059 -0.110 0.000 1.067 49 L HN 0.369 nan 8.230 nan 0.000 0.477 50 A N 0.963 123.808 122.820 0.042 0.000 1.940 50 A HA -0.286 4.051 4.320 0.028 0.000 0.221 50 A C 2.061 179.713 177.584 0.113 0.000 1.190 50 A CA 2.171 54.246 52.037 0.064 0.000 0.647 50 A CB -0.656 18.371 19.000 0.046 0.000 0.821 50 A HN 0.335 nan 8.150 nan 0.000 0.457 51 L N -1.714 119.599 121.223 0.150 0.000 1.882 51 L HA -0.109 4.248 4.340 0.028 0.000 0.222 51 L C 2.171 179.143 176.870 0.171 0.000 1.095 51 L CA 2.315 57.240 54.840 0.142 0.000 0.794 51 L CB -1.263 40.876 42.059 0.133 0.000 0.886 51 L HN 0.451 nan 8.230 nan 0.000 0.429 52 Y N 0.328 120.663 120.300 0.058 0.000 2.185 52 Y HA -0.334 4.233 4.550 0.027 0.000 0.268 52 Y C 1.893 177.860 175.900 0.111 0.000 1.281 52 Y CA 2.184 60.352 58.100 0.114 0.000 1.101 52 Y CB -0.917 37.638 38.460 0.158 0.000 0.914 52 Y HN 0.471 nan 8.280 nan 0.000 0.517 53 E N 0.350 120.699 120.200 0.248 0.000 2.422 53 E HA 0.094 4.461 4.350 0.028 0.000 0.267 53 E C -0.045 176.626 176.600 0.118 0.000 1.466 53 E CA 0.133 56.628 56.400 0.158 0.000 1.767 53 E CB -0.257 29.510 29.700 0.112 0.000 1.471 53 E HN 0.374 nan 8.360 nan 0.000 0.446 54 K N 0.223 120.695 120.400 0.120 0.000 3.253 54 K HA 0.307 4.644 4.320 0.028 0.000 0.171 54 K C -0.920 175.738 176.600 0.097 0.000 1.035 54 K CA -0.101 56.245 56.287 0.099 0.000 1.013 54 K CB 1.584 34.148 32.500 0.107 0.000 0.674 54 K HN 0.090 nan 8.250 nan 0.000 0.407 55 A N 1.390 124.262 122.820 0.086 0.000 1.709 55 A HA 0.065 4.402 4.320 0.028 0.000 0.237 55 A C -0.947 176.664 177.584 0.045 0.000 2.004 55 A CA -0.906 51.165 52.037 0.057 0.000 1.949 55 A CB -0.243 18.794 19.000 0.062 0.000 0.570 55 A HN 0.200 nan 8.150 nan 0.000 0.908 56 D N 1.205 121.646 120.400 0.069 0.000 2.383 56 D HA 0.247 4.903 4.640 0.028 0.000 0.233 56 D C 0.435 176.750 176.300 0.025 0.000 1.233 56 D CA 0.661 54.719 54.000 0.098 0.000 0.881 56 D CB 0.952 41.808 40.800 0.093 0.000 1.212 56 D HN 0.405 nan 8.370 nan 0.000 0.467 57 I N 0.438 121.040 120.570 0.053 0.000 2.611 57 I HA 0.127 4.314 4.170 0.028 0.000 0.287 57 I C 0.496 176.648 176.117 0.059 0.000 1.184 57 I CA -0.581 60.650 61.300 -0.114 0.000 1.054 57 I CB 1.673 39.272 38.000 -0.669 0.000 1.257 57 I HN 0.152 nan 8.210 nan 0.000 0.435 58 K N 3.064 123.488 120.400 0.041 0.000 2.863 58 K HA 0.665 5.002 4.320 0.028 0.000 0.304 58 K C -0.366 176.286 176.600 0.086 0.000 1.015 58 K CA -0.238 56.104 56.287 0.091 0.000 1.093 58 K CB 0.679 33.215 32.500 0.060 0.000 1.345 58 K HN 0.609 nan 8.250 nan 0.000 0.500 59 T N 1.588 116.193 114.554 0.084 0.000 4.307 59 T HA 0.117 4.483 4.350 0.028 0.000 0.339 59 T C -2.306 172.434 174.700 0.066 0.000 0.801 59 T CA -0.805 61.345 62.100 0.083 0.000 0.962 59 T CB 1.353 70.302 68.868 0.136 0.000 1.110 59 T HN 0.373 nan 8.240 nan 0.000 0.466 60 P HA -0.108 nan 4.420 nan 0.000 0.217 60 P C 0.888 178.215 177.300 0.045 0.000 1.151 60 P CA 0.979 64.103 63.100 0.040 0.000 0.849 60 P CB 0.344 32.062 31.700 0.030 0.000 0.787 71 V N 2.026 121.916 119.914 -0.039 0.000 2.577 71 V HA 0.858 4.994 4.120 0.028 0.000 0.303 71 V C 0.451 176.488 176.094 -0.095 0.000 1.042 71 V CA 0.454 62.711 62.300 -0.070 0.000 0.872 71 V CB 1.577 33.354 31.823 -0.077 0.000 0.998 71 V HN 1.503 nan 8.190 nan 0.000 0.423 72 S N 3.504 119.135 115.700 -0.115 0.000 5.911 72 S HA 0.614 5.101 4.470 0.028 0.000 0.134 72 S C 0.083 174.629 174.600 -0.090 0.000 1.400 72 S CA 0.475 58.560 58.200 -0.190 0.000 1.004 72 S CB 1.079 64.036 63.200 -0.405 0.000 1.903 72 S HN 1.823 nan 8.310 nan 0.000 0.620 73 S N 0.313 116.054 115.700 0.068 0.000 2.671 73 S HA 0.591 5.078 4.470 0.028 0.000 0.270 73 S C -1.380 173.347 174.600 0.211 0.000 1.166 73 S CA 0.143 58.421 58.200 0.131 0.000 0.868 73 S CB 0.482 63.744 63.200 0.103 0.000 1.190 73 S HN 0.377 nan 8.310 nan 0.000 0.494 74 D N 0.073 120.535 120.400 0.103 0.000 2.514 74 D HA 0.268 4.925 4.640 0.028 0.000 0.249 74 D C 0.604 176.894 176.300 -0.018 0.000 1.036 74 D CA 0.148 54.169 54.000 0.036 0.000 0.911 74 D CB 0.009 40.824 40.800 0.025 0.000 1.145 74 D HN 0.473 nan 8.370 nan 0.000 0.495 75 R N 1.150 121.656 120.500 0.011 0.000 2.370 75 R HA 0.380 4.737 4.340 0.028 0.000 0.309 75 R C 0.825 177.114 176.300 -0.019 0.000 1.059 75 R CA -0.095 56.001 56.100 -0.008 0.000 0.981 75 R CB 0.490 30.796 30.300 0.010 0.000 0.972 75 R HN 0.100 nan 8.270 nan 0.000 0.437 76 G N 2.671 111.418 108.800 -0.088 0.000 3.152 76 G HA2 0.033 4.010 3.960 0.028 0.000 0.157 76 G HA3 0.033 4.010 3.960 0.028 0.000 0.157 76 G C 0.312 175.203 174.900 -0.016 0.000 1.786 76 G CA -0.454 44.571 45.100 -0.124 0.000 1.055 76 G HN 0.715 nan 8.290 nan 0.000 0.528 77 L N -0.673 120.540 121.223 -0.015 0.000 3.781 77 L HA -0.250 4.107 4.340 0.028 0.000 0.426 77 L C 1.147 178.029 176.870 0.020 0.000 1.197 77 L CA 0.386 55.228 54.840 0.003 0.000 0.907 77 L CB -1.123 40.934 42.059 -0.004 0.000 1.812 77 L HN 0.671 nan 8.230 nan 0.000 0.956 78 C N -4.531 114.796 119.300 0.044 0.000 3.785 78 C HA 0.672 5.148 4.460 0.028 0.000 0.312 78 C C 1.873 176.892 174.990 0.050 0.000 1.566 78 C CA 0.080 59.121 59.018 0.038 0.000 1.837 78 C CB -0.130 27.631 27.740 0.035 0.000 2.826 78 C HN 1.071 nan 8.230 nan 0.000 0.667 79 G N 2.247 111.085 108.800 0.064 0.000 2.889 79 G HA2 -0.206 3.771 3.960 0.028 0.000 0.308 79 G HA3 -0.206 3.771 3.960 0.028 0.000 0.308 79 G C 1.463 176.423 174.900 0.100 0.000 1.248 79 G CA 1.434 46.575 45.100 0.069 0.000 0.982 79 G HN 1.514 nan 8.290 nan 0.000 0.571 80 A N -0.074 122.818 122.820 0.121 0.000 1.933 80 A HA 0.173 4.510 4.320 0.028 0.000 0.218 80 A C 2.490 180.192 177.584 0.196 0.000 1.175 80 A CA 2.513 54.653 52.037 0.172 0.000 0.628 80 A CB -0.400 18.748 19.000 0.246 0.000 0.814 80 A HN 0.865 nan 8.150 nan 0.000 0.444 81 I N -0.021 120.619 120.570 0.116 0.000 2.074 81 I HA -0.309 3.877 4.170 0.028 0.000 0.238 81 I C 2.202 178.289 176.117 -0.051 0.000 1.037 81 I CA 2.254 63.526 61.300 -0.047 0.000 1.301 81 I CB -1.812 36.053 38.000 -0.225 0.000 1.016 81 I HN 0.473 nan 8.210 nan 0.000 0.400 82 H N 0.096 119.176 119.070 0.016 0.000 2.502 82 H HA -0.034 4.538 4.556 0.028 0.000 0.283 82 H C 2.380 177.721 175.328 0.021 0.000 1.015 82 H CA 1.261 57.317 56.048 0.012 0.000 1.298 82 H CB 0.015 29.781 29.762 0.006 0.000 1.411 82 H HN 0.428 nan 8.280 nan 0.000 0.556 83 S N -0.826 114.955 115.700 0.135 0.000 2.371 83 S HA -0.122 4.364 4.470 0.028 0.000 0.224 83 S C 2.158 176.789 174.600 0.052 0.000 1.029 83 S CA 1.113 59.363 58.200 0.084 0.000 0.978 83 S CB -0.355 62.886 63.200 0.068 0.000 0.833 83 S HN 0.204 nan 8.310 nan 0.000 0.466 84 S N 1.423 117.155 115.700 0.053 0.000 2.500 84 S HA 0.007 4.494 4.470 0.028 0.000 0.239 84 S C 1.541 176.141 174.600 0.001 0.000 0.989 84 S CA 0.986 59.202 58.200 0.028 0.000 0.951 84 S CB -0.360 62.875 63.200 0.059 0.000 0.759 84 S HN 0.735 nan 8.310 nan 0.000 0.523 85 V N -2.057 117.856 119.914 -0.002 0.000 3.444 85 V HA 0.656 4.792 4.120 0.028 0.000 0.308 85 V C 1.049 177.133 176.094 -0.016 0.000 1.371 85 V CA 0.457 62.746 62.300 -0.019 0.000 1.141 85 V CB -0.202 31.603 31.823 -0.031 0.000 1.037 85 V HN 0.280 nan 8.190 nan 0.000 0.433 86 A N 0.283 123.102 122.820 -0.002 0.000 2.127 86 A HA 0.315 4.651 4.320 0.028 0.000 0.204 86 A C 1.767 179.346 177.584 -0.008 0.000 1.243 86 A CA 0.394 52.426 52.037 -0.007 0.000 0.887 86 A CB -0.020 18.991 19.000 0.019 0.000 0.933 86 A HN 0.400 nan 8.150 nan 0.000 0.479 87 K N -0.163 120.235 120.400 -0.004 0.000 2.706 87 K HA 0.107 4.444 4.320 0.028 0.000 0.217 87 K C 0.477 177.066 176.600 -0.019 0.000 1.019 87 K CA 0.478 56.761 56.287 -0.008 0.000 1.181 87 K CB -0.167 32.327 32.500 -0.009 0.000 0.940 87 K HN 0.385 nan 8.250 nan 0.000 0.491 88 Q N -0.889 118.896 119.800 -0.025 0.000 1.748 88 Q HA 0.191 4.547 4.340 0.028 0.000 0.172 88 Q C 0.064 176.039 176.000 -0.041 0.000 0.810 88 Q CA 0.005 55.789 55.803 -0.031 0.000 0.831 88 Q CB 0.421 29.138 28.738 -0.035 0.000 1.249 88 Q HN 0.277 nan 8.270 nan 0.000 0.375 89 M N -1.351 118.217 119.600 -0.054 0.000 2.049 89 M HA 0.148 4.645 4.480 0.028 0.000 0.223 89 M C 1.411 177.626 176.300 -0.140 0.000 1.356 89 M CA 0.546 55.790 55.300 -0.093 0.000 1.017 89 M CB 0.433 32.969 32.600 -0.107 0.000 1.639 89 M HN 0.105 nan 8.290 nan 0.000 0.583 90 K N -0.457 119.871 120.400 -0.120 0.000 2.366 90 K HA 0.167 4.504 4.320 0.028 0.000 0.198 90 K C 1.327 177.933 176.600 0.011 0.000 1.044 90 K CA 1.250 57.490 56.287 -0.078 0.000 0.973 90 K CB 0.039 32.565 32.500 0.044 0.000 0.767 90 K HN -0.037 nan 8.250 nan 0.000 0.475 91 S N 0.306 116.002 115.700 -0.006 0.000 2.575 91 S HA 0.106 4.592 4.470 0.028 0.000 0.215 91 S C 0.294 174.894 174.600 0.001 0.000 0.966 91 S CA -0.030 58.173 58.200 0.006 0.000 0.911 91 S CB 0.176 63.376 63.200 0.001 0.000 0.780 91 S HN 0.315 nan 8.310 nan 0.000 0.514 92 E N -0.195 119.998 120.200 -0.013 0.000 2.714 92 E HA 0.367 4.734 4.350 0.028 0.000 0.219 92 E C 0.825 177.421 176.600 -0.006 0.000 0.979 92 E CA 0.072 56.467 56.400 -0.009 0.000 1.092 92 E CB 0.546 30.235 29.700 -0.018 0.000 1.049 92 E HN 0.338 nan 8.360 nan 0.000 0.487 93 A N 0.315 123.134 122.820 -0.003 0.000 2.220 93 A HA 0.461 4.797 4.320 0.028 0.000 0.211 93 A C 1.844 179.472 177.584 0.073 0.000 1.176 93 A CA 0.910 52.963 52.037 0.026 0.000 0.834 93 A CB 0.309 19.309 19.000 -0.000 0.000 0.868 93 A HN 0.132 nan 8.150 nan 0.000 0.488 94 A N -0.604 122.253 122.820 0.061 0.000 2.259 94 A HA 0.181 4.518 4.320 0.028 0.000 0.213 94 A C 1.612 179.219 177.584 0.039 0.000 1.209 94 A CA 0.792 52.864 52.037 0.058 0.000 0.910 94 A CB -0.128 18.907 19.000 0.059 0.000 0.946 94 A HN 0.404 nan 8.150 nan 0.000 0.497 95 N N -0.057 118.661 118.700 0.031 0.000 2.173 95 N HA 0.108 4.864 4.740 0.028 0.000 0.184 95 N C 0.698 176.225 175.510 0.029 0.000 1.025 95 N CA 0.764 53.829 53.050 0.026 0.000 0.852 95 N CB -0.168 38.331 38.487 0.019 0.000 0.998 95 N HN 0.431 nan 8.380 nan 0.000 0.427 102 E N 1.101 121.347 120.200 0.076 0.000 2.683 102 E HA 0.279 4.645 4.350 0.028 0.000 0.389 102 E C -1.579 175.095 176.600 0.123 0.000 1.040 102 E CA -0.221 56.232 56.400 0.087 0.000 0.739 102 E CB 0.991 30.741 29.700 0.083 0.000 1.597 102 E HN 0.279 nan 8.360 nan 0.000 0.381 103 V N 3.199 123.169 119.914 0.094 0.000 2.785 103 V HA 0.384 4.521 4.120 0.028 0.000 0.300 103 V C 0.443 176.543 176.094 0.010 0.000 1.062 103 V CA -0.261 62.084 62.300 0.075 0.000 1.029 103 V CB 1.601 33.444 31.823 0.035 0.000 1.024 103 V HN 0.479 nan 8.190 nan 0.000 0.477 104 K N 2.509 122.849 120.400 -0.101 0.000 2.168 104 K HA 0.582 4.919 4.320 0.028 0.000 0.239 104 K C -0.529 175.977 176.600 -0.158 0.000 0.999 104 K CA -0.887 55.334 56.287 -0.111 0.000 0.900 104 K CB 1.589 34.014 32.500 -0.125 0.000 1.111 104 K HN 0.469 nan 8.250 nan 0.000 0.452 105 I N 2.952 123.442 120.570 -0.134 0.000 2.574 105 I HA -0.006 4.180 4.170 0.028 0.000 0.291 105 I C -0.164 175.831 176.117 -0.203 0.000 1.131 105 I CA 0.711 61.888 61.300 -0.205 0.000 1.352 105 I CB -0.337 37.448 38.000 -0.358 0.000 1.431 105 I HN 0.265 nan 8.210 nan 0.000 0.543 106 I N 6.279 126.759 120.570 -0.150 0.000 2.493 106 I HA 0.477 4.663 4.170 0.028 0.000 0.279 106 I C 0.222 176.326 176.117 -0.023 0.000 1.045 106 I CA -0.216 61.043 61.300 -0.069 0.000 1.106 106 I CB 1.678 39.647 38.000 -0.052 0.000 1.216 106 I HN 0.602 nan 8.210 nan 0.000 0.459 107 G N 4.429 113.244 108.800 0.024 0.000 2.696 107 G HA2 0.541 4.518 3.960 0.028 0.000 0.295 107 G HA3 0.541 4.518 3.960 0.028 0.000 0.295 107 G C -1.799 173.195 174.900 0.157 0.000 1.398 107 G CA -0.518 44.598 45.100 0.027 0.000 0.920 107 G HN 0.243 nan 8.290 nan 0.000 0.492 108 V N 0.412 120.349 119.914 0.038 0.000 2.716 108 V HA 0.890 5.027 4.120 0.028 0.000 0.304 108 V C 0.595 176.729 176.094 0.066 0.000 1.053 108 V CA 0.987 63.320 62.300 0.055 0.000 0.984 108 V CB 1.271 32.902 31.823 -0.320 0.000 1.021 108 V HN 2.498 nan 8.190 nan 0.000 0.467 109 G N 4.746 113.619 108.800 0.122 0.000 3.017 109 G HA2 -0.133 3.844 3.960 0.028 0.000 0.680 109 G HA3 -0.133 3.844 3.960 0.028 0.000 0.680 109 G C 0.015 174.981 174.900 0.111 0.000 1.179 109 G CA 0.168 45.332 45.100 0.106 0.000 1.142 109 G HN 1.070 nan 8.290 nan 0.000 0.489 110 D N 1.174 121.631 120.400 0.095 0.000 2.203 110 D HA -0.140 4.516 4.640 0.028 0.000 0.199 110 D C 2.059 178.389 176.300 0.049 0.000 0.997 110 D CA 1.601 55.640 54.000 0.065 0.000 0.863 110 D CB 0.217 41.041 40.800 0.040 0.000 0.928 110 D HN 0.525 nan 8.370 nan 0.000 0.458 111 K N -0.180 120.245 120.400 0.041 0.000 2.519 111 K HA -0.010 4.327 4.320 0.028 0.000 0.196 111 K C 1.566 178.198 176.600 0.054 0.000 1.041 111 K CA 0.420 56.690 56.287 -0.029 0.000 0.954 111 K CB -0.144 32.195 32.500 -0.269 0.000 0.774 111 K HN 0.240 nan 8.250 nan 0.000 0.480 112 I N -0.116 120.510 120.570 0.094 0.000 2.867 112 I HA -0.035 4.152 4.170 0.028 0.000 0.265 112 I C 2.163 178.336 176.117 0.094 0.000 1.162 112 I CA 0.456 61.805 61.300 0.082 0.000 1.471 112 I CB -0.733 37.293 38.000 0.044 0.000 1.123 112 I HN 0.248 nan 8.210 nan 0.000 0.440 113 R N 1.491 122.056 120.500 0.109 0.000 2.105 113 R HA -0.125 4.231 4.340 0.028 0.000 0.239 113 R C 2.038 178.445 176.300 0.178 0.000 1.135 113 R CA 1.683 57.907 56.100 0.207 0.000 0.967 113 R CB -0.218 30.165 30.300 0.139 0.000 0.861 113 R HN 0.206 nan 8.270 nan 0.000 0.442 114 S N 0.574 116.330 115.700 0.094 0.000 2.335 114 S HA 0.081 4.568 4.470 0.028 0.000 0.217 114 S C 1.747 176.410 174.600 0.107 0.000 1.032 114 S CA 0.942 59.186 58.200 0.073 0.000 0.985 114 S CB 0.008 63.217 63.200 0.014 0.000 0.896 114 S HN 0.324 nan 8.310 nan 0.000 0.445 115 I N 1.224 121.848 120.570 0.090 0.000 3.686 115 I HA 0.126 4.313 4.170 0.028 0.000 0.308 115 I C -0.664 175.529 176.117 0.128 0.000 1.254 115 I CA 0.378 61.735 61.300 0.094 0.000 1.175 115 I CB 0.216 38.258 38.000 0.071 0.000 1.009 115 I HN 0.124 nan 8.210 nan 0.000 0.459 116 L N 0.087 121.422 121.223 0.187 0.000 2.367 116 L HA 0.218 4.575 4.340 0.028 0.000 0.263 116 L C 0.082 177.223 176.870 0.452 0.000 1.533 116 L CA 0.193 55.177 54.840 0.241 0.000 0.761 116 L CB -0.079 42.047 42.059 0.110 0.000 0.943 116 L HN 0.087 nan 8.230 nan 0.000 0.526 117 H N -0.946 118.288 119.070 0.272 0.000 3.640 117 H HA 0.235 4.807 4.556 0.027 0.000 0.240 117 H C 0.920 176.303 175.328 0.092 0.000 1.003 117 H CA 0.162 56.350 56.048 0.235 0.000 1.082 117 H CB 1.025 30.875 29.762 0.147 0.000 1.327 117 H HN 0.299 nan 8.280 nan 0.000 0.692 118 R N 0.085 120.637 120.500 0.086 0.000 2.276 118 R HA 0.061 4.418 4.340 0.028 0.000 0.196 118 R C 1.699 177.989 176.300 -0.016 0.000 0.961 118 R CA 1.253 57.350 56.100 -0.006 0.000 1.024 118 R CB 0.111 30.436 30.300 0.042 0.000 0.940 118 R HN 0.161 nan 8.270 nan 0.000 0.480 119 T N -2.194 112.388 114.554 0.046 0.000 2.964 119 T HA 0.113 4.480 4.350 0.028 0.000 0.250 119 T C -0.487 174.112 174.700 -0.167 0.000 0.982 119 T CA 0.022 62.114 62.100 -0.013 0.000 0.959 119 T CB 0.203 69.128 68.868 0.094 0.000 1.141 119 T HN 0.156 nan 8.240 nan 0.000 0.494 120 H N 0.401 119.522 119.070 0.085 0.000 2.439 120 H HA 0.491 5.064 4.556 0.028 0.000 0.228 120 H C 0.723 176.194 175.328 0.239 0.000 1.423 120 H CA -0.214 55.907 56.048 0.122 0.000 1.386 120 H CB 0.905 30.735 29.762 0.113 0.000 1.641 120 H HN 0.086 nan 8.280 nan 0.000 0.508 121 S N 0.008 115.778 115.700 0.116 0.000 2.558 121 S HA -0.048 4.438 4.470 0.028 0.000 0.217 121 S C 1.230 175.825 174.600 -0.008 0.000 0.975 121 S CA 0.676 58.812 58.200 -0.107 0.000 0.912 121 S CB 0.276 63.186 63.200 -0.484 0.000 0.776 121 S HN 0.485 nan 8.310 nan 0.000 0.526 122 D N 1.099 121.578 120.400 0.133 0.000 2.355 122 D HA 0.024 4.681 4.640 0.028 0.000 0.233 122 D C 1.585 178.013 176.300 0.213 0.000 0.997 122 D CA 0.709 54.778 54.000 0.115 0.000 0.920 122 D CB -0.536 40.300 40.800 0.061 0.000 1.063 122 D HN 0.360 nan 8.370 nan 0.000 0.465 123 Q N 0.165 120.098 119.800 0.222 0.000 2.576 123 Q HA -0.062 4.295 4.340 0.028 0.000 0.218 123 Q C 0.009 176.114 176.000 0.175 0.000 0.983 123 Q CA 0.107 56.010 55.803 0.167 0.000 0.920 123 Q CB -0.413 28.397 28.738 0.121 0.000 0.973 123 Q HN 0.152 nan 8.270 nan 0.000 0.528 124 F N -0.019 119.956 119.950 0.041 0.000 2.637 124 F HA -0.214 4.330 4.527 0.028 0.000 0.372 124 F C 1.199 176.999 175.800 -0.000 0.000 1.107 124 F CA 0.820 58.839 58.000 0.032 0.000 1.325 124 F CB 0.318 39.353 39.000 0.059 0.000 1.016 124 F HN 0.072 nan 8.300 nan 0.000 0.593 125 L N 3.255 124.498 121.223 0.033 0.000 2.932 125 L HA 0.393 4.750 4.340 0.028 0.000 0.168 125 L C -0.649 176.209 176.870 -0.021 0.000 1.125 125 L CA 0.724 55.559 54.840 -0.008 0.000 0.868 125 L CB 0.562 42.552 42.059 -0.116 0.000 1.496 125 L HN 0.310 nan 8.230 nan 0.000 0.519 126 V N -1.297 118.565 119.914 -0.087 0.000 2.653 126 V HA 0.596 4.732 4.120 0.028 0.000 0.298 126 V C -0.558 175.350 176.094 -0.309 0.000 1.097 126 V CA -0.490 61.693 62.300 -0.195 0.000 0.908 126 V CB 0.788 32.481 31.823 -0.217 0.000 1.024 126 V HN 0.250 nan 8.190 nan 0.000 0.435 127 T N 4.643 118.997 114.554 -0.334 0.000 2.952 127 T HA 0.897 5.264 4.350 0.028 0.000 0.286 127 T C -0.782 173.622 174.700 -0.493 0.000 1.024 127 T CA -0.159 61.809 62.100 -0.220 0.000 1.029 127 T CB 1.535 70.388 68.868 -0.025 0.000 1.094 127 T HN 0.548 nan 8.240 nan 0.000 0.515 128 F N 0.212 120.160 119.950 -0.004 0.000 2.664 128 F HA 0.768 5.311 4.527 0.026 0.000 0.329 128 F C 0.281 176.082 175.800 0.001 0.000 1.090 128 F CA -1.153 56.847 58.000 -0.001 0.000 0.978 128 F CB 1.872 40.865 39.000 -0.011 0.000 1.378 128 F HN 0.335 nan 8.300 nan 0.000 0.495 129 K N -0.475 120.044 120.400 0.198 0.000 2.469 129 K HA 0.465 4.801 4.320 0.028 0.000 0.268 129 K C -0.933 175.717 176.600 0.083 0.000 1.027 129 K CA -0.565 55.784 56.287 0.104 0.000 0.893 129 K CB 1.719 34.254 32.500 0.058 0.000 1.460 129 K HN 0.469 nan 8.250 nan 0.000 0.449 130 E N -0.432 119.798 120.200 0.049 0.000 2.722 130 E HA -0.138 4.229 4.350 0.028 0.000 0.265 130 E C -1.332 175.281 176.600 0.021 0.000 1.081 130 E CA 0.712 57.131 56.400 0.031 0.000 0.781 130 E CB -1.285 28.433 29.700 0.031 0.000 1.372 130 E HN 0.292 nan 8.360 nan 0.000 0.423 131 V N -0.813 119.115 119.914 0.024 0.000 2.432 131 V HA 0.589 4.726 4.120 0.028 0.000 0.271 131 V C 1.815 177.903 176.094 -0.009 0.000 1.046 131 V CA 0.658 62.956 62.300 -0.004 0.000 0.945 131 V CB 1.039 32.859 31.823 -0.005 0.000 0.992 131 V HN 0.531 nan 8.190 nan 0.000 0.471 132 G N 4.487 113.268 108.800 -0.032 0.000 2.313 132 G HA2 -0.223 3.753 3.960 0.028 0.000 0.215 132 G HA3 -0.223 3.753 3.960 0.028 0.000 0.215 132 G C 1.210 176.095 174.900 -0.026 0.000 1.023 132 G CA 0.233 45.313 45.100 -0.033 0.000 0.626 132 G HN 0.478 nan 8.290 nan 0.000 0.503 133 R N 0.383 120.875 120.500 -0.015 0.000 2.103 133 R HA 0.008 4.365 4.340 0.028 0.000 0.234 133 R C 1.089 177.377 176.300 -0.020 0.000 1.132 133 R CA 1.252 57.344 56.100 -0.012 0.000 0.925 133 R CB -0.459 29.838 30.300 -0.005 0.000 0.842 133 R HN 0.346 nan 8.270 nan 0.000 0.430 134 R N 1.159 121.646 120.500 -0.022 0.000 2.407 134 R HA 0.313 4.670 4.340 0.028 0.000 0.303 134 R C -2.259 174.015 176.300 -0.043 0.000 0.981 134 R CA -2.412 53.672 56.100 -0.027 0.000 0.905 134 R CB 0.724 31.013 30.300 -0.017 0.000 1.099 134 R HN 0.015 nan 8.270 nan 0.000 0.459 135 P HA 0.052 nan 4.420 nan 0.000 0.257 135 P C -2.308 174.944 177.300 -0.079 0.000 1.189 135 P CA -0.722 62.331 63.100 -0.078 0.000 0.780 135 P CB -0.158 31.496 31.700 -0.077 0.000 0.772 136 P HA 0.084 nan 4.420 nan 0.000 0.267 136 P C -0.030 177.213 177.300 -0.095 0.000 1.205 136 P CA 0.145 63.180 63.100 -0.108 0.000 0.765 136 P CB 0.457 32.052 31.700 -0.175 0.000 0.828 137 T N -1.054 113.498 114.554 -0.003 0.000 2.888 137 T HA 0.378 4.745 4.350 0.028 0.000 0.288 137 T C 0.778 175.620 174.700 0.236 0.000 1.063 137 T CA -0.738 61.434 62.100 0.119 0.000 1.010 137 T CB 0.513 69.445 68.868 0.107 0.000 1.214 137 T HN 0.191 nan 8.240 nan 0.000 0.533 138 F N 1.357 121.426 119.950 0.198 0.000 2.053 138 F HA -0.186 4.356 4.527 0.026 0.000 0.295 138 F C 2.631 178.453 175.800 0.036 0.000 1.102 138 F CA 2.493 60.538 58.000 0.076 0.000 1.225 138 F CB -0.810 38.039 39.000 -0.253 0.000 0.961 138 F HN 0.859 nan 8.300 nan 0.000 0.495 139 G N -0.451 108.536 108.800 0.311 0.000 2.556 139 G HA2 -0.405 3.572 3.960 0.028 0.000 0.220 139 G HA3 -0.405 3.572 3.960 0.028 0.000 0.220 139 G C 1.293 176.281 174.900 0.145 0.000 1.156 139 G CA 1.360 46.566 45.100 0.176 0.000 0.766 139 G HN 0.366 nan 8.290 nan 0.000 0.583 140 D N 0.754 121.215 120.400 0.102 0.000 2.133 140 D HA -0.135 4.521 4.640 0.028 0.000 0.192 140 D C 2.809 179.106 176.300 -0.006 0.000 1.001 140 D CA 1.535 55.551 54.000 0.027 0.000 0.844 140 D CB -0.516 40.271 40.800 -0.021 0.000 0.944 140 D HN 0.335 nan 8.370 nan 0.000 0.447 141 A N 0.689 123.524 122.820 0.025 0.000 1.832 141 A HA -0.175 4.161 4.320 0.028 0.000 0.214 141 A C 2.400 179.998 177.584 0.024 0.000 1.200 141 A CA 2.964 54.976 52.037 -0.041 0.000 0.610 141 A CB -1.067 17.885 19.000 -0.081 0.000 0.842 141 A HN 0.337 nan 8.150 nan 0.000 0.444 142 S N 0.129 115.932 115.700 0.172 0.000 2.381 142 S HA -0.207 4.280 4.470 0.028 0.000 0.230 142 S C 1.573 176.230 174.600 0.095 0.000 1.052 142 S CA 1.797 60.096 58.200 0.165 0.000 1.068 142 S CB -1.427 61.896 63.200 0.205 0.000 0.918 142 S HN 0.400 nan 8.310 nan 0.000 0.448 143 V N 1.928 121.895 119.914 0.088 0.000 3.284 143 V HA -0.051 4.086 4.120 0.028 0.000 0.273 143 V C 1.917 178.081 176.094 0.117 0.000 1.178 143 V CA 1.371 63.727 62.300 0.093 0.000 1.177 143 V CB -1.194 30.684 31.823 0.092 0.000 0.793 143 V HN 0.570 nan 8.190 nan 0.000 0.536 144 I N -0.241 120.356 120.570 0.046 0.000 3.172 144 I HA 0.109 4.295 4.170 0.028 0.000 0.278 144 I C 2.509 178.675 176.117 0.081 0.000 1.174 144 I CA 0.925 62.247 61.300 0.036 0.000 1.445 144 I CB -0.414 37.416 38.000 -0.284 0.000 1.175 144 I HN 0.197 nan 8.210 nan 0.000 0.447 145 A N 1.190 124.035 122.820 0.042 0.000 1.897 145 A HA -0.067 4.269 4.320 0.028 0.000 0.215 145 A C 2.286 179.919 177.584 0.082 0.000 1.181 145 A CA 1.009 53.075 52.037 0.049 0.000 0.620 145 A CB -0.755 18.260 19.000 0.025 0.000 0.821 145 A HN 0.369 nan 8.150 nan 0.000 0.443 146 L N -0.947 120.330 121.223 0.090 0.000 2.349 146 L HA -0.149 4.207 4.340 0.028 0.000 0.220 146 L C 2.040 178.979 176.870 0.114 0.000 1.130 146 L CA 1.700 56.597 54.840 0.094 0.000 0.791 146 L CB -0.017 42.095 42.059 0.088 0.000 0.918 146 L HN 0.512 nan 8.230 nan 0.000 0.444 147 E N -1.305 118.979 120.200 0.141 0.000 2.498 147 E HA -0.035 4.331 4.350 0.028 0.000 0.203 147 E C 1.190 177.895 176.600 0.177 0.000 1.013 147 E CA -0.026 56.467 56.400 0.155 0.000 0.927 147 E CB 0.424 30.234 29.700 0.184 0.000 1.012 147 E HN 0.197 nan 8.360 nan 0.000 0.482 148 L N -0.097 121.237 121.223 0.185 0.000 2.616 148 L HA 0.344 4.701 4.340 0.028 0.000 0.229 148 L C 0.825 177.905 176.870 0.350 0.000 1.110 148 L CA 0.822 55.805 54.840 0.239 0.000 0.884 148 L CB 0.232 42.409 42.059 0.196 0.000 1.115 148 L HN 0.213 nan 8.230 nan 0.000 0.481 149 L N -1.648 119.724 121.223 0.250 0.000 2.347 149 L HA 0.132 4.488 4.340 0.028 0.000 0.196 149 L C 1.948 178.958 176.870 0.234 0.000 1.072 149 L CA 0.336 55.344 54.840 0.281 0.000 0.817 149 L CB -0.497 41.643 42.059 0.135 0.000 1.029 149 L HN 0.124 nan 8.230 nan 0.000 0.478 150 N N 0.772 119.568 118.700 0.160 0.000 2.020 150 N HA -0.208 4.548 4.740 0.028 0.000 0.200 150 N C 0.934 176.518 175.510 0.123 0.000 1.054 150 N CA 1.800 54.924 53.050 0.123 0.000 0.874 150 N CB -0.318 38.228 38.487 0.098 0.000 1.075 150 N HN 0.257 nan 8.380 nan 0.000 0.446 151 S N 0.156 115.931 115.700 0.125 0.000 3.570 151 S HA 0.181 4.667 4.470 0.028 0.000 0.259 151 S C 0.607 175.295 174.600 0.145 0.000 1.150 151 S CA -0.351 57.917 58.200 0.113 0.000 1.139 151 S CB -0.788 62.470 63.200 0.097 0.000 1.624 151 S HN 0.415 nan 8.310 nan 0.000 0.525 152 G N 3.099 111.965 108.800 0.111 0.000 2.298 152 G HA2 0.134 4.110 3.960 0.028 0.000 0.284 152 G HA3 0.134 4.110 3.960 0.028 0.000 0.284 152 G C -0.533 174.349 174.900 -0.030 0.000 1.013 152 G CA -0.211 44.926 45.100 0.062 0.000 1.365 152 G HN 0.820 nan 8.290 nan 0.000 0.415 153 Y N 2.097 122.268 120.300 -0.216 0.000 2.361 153 Y HA 0.330 4.899 4.550 0.031 0.000 0.332 153 Y C 0.495 175.930 175.900 -0.774 0.000 1.101 153 Y CA -1.248 56.667 58.100 -0.308 0.000 1.137 153 Y CB 1.230 39.621 38.460 -0.115 0.000 1.207 153 Y HN 0.461 nan 8.280 nan 0.000 0.463 154 E N 7.165 126.548 120.200 -1.360 0.000 2.059 154 E HA 0.026 4.392 4.350 0.028 0.000 0.262 154 E C -1.139 175.007 176.600 -0.757 0.000 1.230 154 E CA 0.230 56.001 56.400 -1.049 0.000 0.951 154 E CB -0.633 28.634 29.700 -0.721 0.000 1.038 154 E HN 0.397 nan 8.360 nan 0.000 0.425 155 F N 1.413 121.360 119.950 -0.005 0.000 2.429 155 F HA 0.227 4.761 4.527 0.012 0.000 0.348 155 F C 1.032 176.893 175.800 0.102 0.000 1.109 155 F CA -0.601 57.492 58.000 0.154 0.000 1.232 155 F CB 0.492 39.587 39.000 0.158 0.000 1.157 155 F HN 0.140 nan 8.300 nan 0.000 0.564 156 D N -0.567 120.019 120.400 0.311 0.000 3.081 156 D HA 0.121 4.778 4.640 0.028 0.000 0.243 156 D C -0.368 176.066 176.300 0.223 0.000 1.388 156 D CA 0.306 54.437 54.000 0.219 0.000 1.245 156 D CB 0.418 41.312 40.800 0.156 0.000 1.319 156 D HN 0.658 nan 8.370 nan 0.000 0.377 157 E N -0.714 119.607 120.200 0.202 0.000 2.433 157 E HA 0.617 4.984 4.350 0.028 0.000 0.278 157 E C -1.172 175.482 176.600 0.090 0.000 0.976 157 E CA -0.915 55.589 56.400 0.174 0.000 0.793 157 E CB 2.109 31.919 29.700 0.184 0.000 1.311 157 E HN 0.095 nan 8.360 nan 0.000 0.460 158 G N 0.314 109.102 108.800 -0.020 0.000 2.379 158 G HA2 0.456 4.433 3.960 0.028 0.000 0.327 158 G HA3 0.456 4.433 3.960 0.028 0.000 0.327 158 G C -0.975 173.872 174.900 -0.089 0.000 1.145 158 G CA -0.502 44.556 45.100 -0.069 0.000 0.905 158 G HN 0.301 nan 8.290 nan 0.000 0.466 159 S N 1.195 116.862 115.700 -0.054 0.000 2.542 159 S HA 0.558 5.045 4.470 0.028 0.000 0.245 159 S C -0.936 173.636 174.600 -0.046 0.000 1.325 159 S CA -0.636 57.536 58.200 -0.048 0.000 1.176 159 S CB 1.057 64.239 63.200 -0.029 0.000 1.045 159 S HN 0.369 nan 8.310 nan 0.000 0.481 160 I N 4.287 124.831 120.570 -0.044 0.000 2.439 160 I HA 0.532 4.718 4.170 0.028 0.000 0.283 160 I C -0.601 175.553 176.117 0.062 0.000 1.023 160 I CA -1.254 60.031 61.300 -0.024 0.000 1.100 160 I CB 1.534 39.490 38.000 -0.072 0.000 1.238 160 I HN 0.791 nan 8.210 nan 0.000 0.445 161 I N 5.252 125.869 120.570 0.078 0.000 2.648 161 I HA 0.835 5.022 4.170 0.028 0.000 0.304 161 I C -0.789 175.464 176.117 0.227 0.000 1.009 161 I CA -0.751 60.632 61.300 0.138 0.000 1.114 161 I CB 1.853 39.863 38.000 0.017 0.000 1.293 161 I HN 0.490 nan 8.210 nan 0.000 0.449 162 F N 0.674 120.578 119.950 -0.077 0.000 2.858 162 F HA 0.464 5.008 4.527 0.028 0.000 0.319 162 F C -1.979 173.787 175.800 -0.056 0.000 1.166 162 F CA -1.290 56.650 58.000 -0.099 0.000 0.899 162 F CB 1.116 40.029 39.000 -0.145 0.000 1.332 162 F HN 0.402 nan 8.300 nan 0.000 0.461 163 N N 2.131 120.738 118.700 -0.155 0.000 2.609 163 N HA 0.238 4.995 4.740 0.028 0.000 0.234 163 N C -0.835 174.606 175.510 -0.115 0.000 1.001 163 N CA -0.610 52.349 53.050 -0.151 0.000 0.926 163 N CB 1.750 40.244 38.487 0.011 0.000 1.130 163 N HN 0.624 nan 8.380 nan 0.000 0.510 164 R N 1.809 122.109 120.500 -0.333 0.000 2.640 164 R HA 0.008 4.364 4.340 0.028 0.000 0.270 164 R C -0.700 175.685 176.300 0.141 0.000 1.024 164 R CA 0.036 56.104 56.100 -0.053 0.000 1.085 164 R CB 0.362 30.607 30.300 -0.092 0.000 0.963 164 R HN 0.369 nan 8.270 nan 0.000 0.426 165 F N 4.741 124.715 119.950 0.039 0.000 2.391 165 F HA 0.308 4.851 4.527 0.027 0.000 0.359 165 F C 0.568 176.414 175.800 0.077 0.000 1.122 165 F CA -0.415 57.628 58.000 0.073 0.000 1.120 165 F CB 0.990 40.019 39.000 0.048 0.000 1.142 165 F HN 0.578 nan 8.300 nan 0.000 0.483 166 R N 2.207 122.447 120.500 -0.433 0.000 2.056 166 R HA 0.178 4.535 4.340 0.028 0.000 0.215 166 R C 0.144 175.985 176.300 -0.765 0.000 1.205 166 R CA 0.905 56.745 56.100 -0.434 0.000 1.020 166 R CB -0.026 30.144 30.300 -0.217 0.000 0.911 166 R HN 0.680 nan 8.270 nan 0.000 0.451 167 S N -0.983 114.280 115.700 -0.729 0.000 2.667 167 S HA 0.177 4.664 4.470 0.028 0.000 0.292 167 S C 1.211 175.583 174.600 -0.380 0.000 1.126 167 S CA -0.646 57.232 58.200 -0.538 0.000 0.881 167 S CB 1.738 64.805 63.200 -0.221 0.000 1.132 167 S HN -0.010 nan 8.310 nan 0.000 0.492 168 V N 0.033 119.903 119.914 -0.073 0.000 2.469 168 V HA -0.137 3.999 4.120 0.028 0.000 0.251 168 V C 1.875 177.946 176.094 -0.037 0.000 1.064 168 V CA 2.019 64.311 62.300 -0.013 0.000 1.066 168 V CB -1.613 30.123 31.823 -0.145 0.000 0.667 168 V HN 0.852 nan 8.190 nan 0.000 0.461 169 I N -0.701 119.840 120.570 -0.048 0.000 3.793 169 I HA 0.399 4.585 4.170 0.028 0.000 0.315 169 I C 0.764 176.884 176.117 0.005 0.000 1.275 169 I CA 0.646 61.932 61.300 -0.023 0.000 1.214 169 I CB -0.142 37.837 38.000 -0.036 0.000 1.018 169 I HN 0.283 nan 8.210 nan 0.000 0.439 170 S N -0.454 115.246 115.700 0.000 0.000 2.543 170 S HA 0.559 5.045 4.470 0.028 0.000 0.274 170 S C -0.501 174.121 174.600 0.035 0.000 1.149 170 S CA -0.672 57.530 58.200 0.003 0.000 0.866 170 S CB 0.812 63.949 63.200 -0.106 0.000 1.111 170 S HN 0.354 nan 8.310 nan 0.000 0.457 171 Y N 2.119 122.342 120.300 -0.128 0.000 3.147 171 Y HA 0.817 5.383 4.550 0.027 0.000 0.153 171 Y C -0.182 175.643 175.900 -0.126 0.000 0.875 171 Y CA -0.183 57.840 58.100 -0.128 0.000 1.849 171 Y CB -0.098 38.336 38.460 -0.043 0.000 1.322 171 Y HN 0.800 nan 8.280 nan 0.000 0.348 172 K N 1.208 121.425 120.400 -0.305 0.000 1.310 172 K HA 0.018 4.354 4.320 0.028 0.000 1.056 172 K C -1.231 175.280 176.600 -0.149 0.000 0.650 172 K CA 0.782 56.913 56.287 -0.259 0.000 0.795 172 K CB -1.237 31.157 32.500 -0.178 0.000 3.527 172 K HN 0.684 nan 8.250 nan 0.000 0.099 173 T N 3.272 117.730 114.554 -0.161 0.000 2.791 173 T HA 0.307 4.674 4.350 0.028 0.000 0.323 173 T C -0.179 174.371 174.700 -0.250 0.000 1.082 173 T CA -0.040 61.963 62.100 -0.162 0.000 1.084 173 T CB 0.569 69.372 68.868 -0.109 0.000 0.992 173 T HN 0.481 nan 8.240 nan 0.000 0.547 174 E N -0.139 119.853 120.200 -0.346 0.000 2.321 174 E HA 0.252 4.619 4.350 0.028 0.000 0.281 174 E C -1.383 175.113 176.600 -0.174 0.000 0.910 174 E CA -0.416 55.793 56.400 -0.318 0.000 0.770 174 E CB 1.658 31.047 29.700 -0.518 0.000 1.225 174 E HN 0.567 nan 8.360 nan 0.000 0.417 175 E N 3.240 123.399 120.200 -0.068 0.000 2.134 175 E HA 0.273 4.640 4.350 0.028 0.000 0.278 175 E C -0.941 175.678 176.600 0.032 0.000 0.959 175 E CA -0.597 55.799 56.400 -0.007 0.000 0.783 175 E CB 0.792 30.481 29.700 -0.018 0.000 1.095 175 E HN 0.185 nan 8.360 nan 0.000 0.399 176 K N 4.017 124.459 120.400 0.071 0.000 2.259 176 K HA 0.530 4.867 4.320 0.028 0.000 0.249 176 K C -2.642 173.916 176.600 -0.070 0.000 0.942 176 K CA -2.045 54.261 56.287 0.032 0.000 0.816 176 K CB 2.024 34.587 32.500 0.105 0.000 1.155 176 K HN 0.315 nan 8.250 nan 0.000 0.428 177 P HA 0.471 nan 4.420 nan 0.000 0.306 177 P C -0.784 176.181 177.300 -0.558 0.000 1.385 177 P CA -0.678 62.232 63.100 -0.316 0.000 0.915 177 P CB 1.262 32.776 31.700 -0.309 0.000 1.013 178 I N 3.764 124.018 120.570 -0.526 0.000 2.509 178 I HA 0.340 4.527 4.170 0.028 0.000 0.293 178 I C -0.379 175.491 176.117 -0.413 0.000 1.020 178 I CA -0.965 59.998 61.300 -0.562 0.000 1.088 178 I CB 1.399 39.179 38.000 -0.366 0.000 1.267 178 I HN 0.248 nan 8.210 nan 0.000 0.430 179 F N 4.466 124.503 119.950 0.145 0.000 2.464 179 F HA 0.149 4.692 4.527 0.026 0.000 0.353 179 F C 1.800 177.655 175.800 0.093 0.000 1.191 179 F CA 0.022 58.103 58.000 0.135 0.000 1.147 179 F CB 0.615 39.712 39.000 0.161 0.000 1.294 179 F HN 0.491 nan 8.300 nan 0.000 0.583 180 S N 2.477 118.290 115.700 0.188 0.000 2.423 180 S HA -0.070 4.417 4.470 0.028 0.000 0.231 180 S C 0.528 175.193 174.600 0.108 0.000 1.014 180 S CA 0.486 58.764 58.200 0.129 0.000 0.965 180 S CB -0.110 63.219 63.200 0.215 0.000 0.785 180 S HN 0.385 nan 8.310 nan 0.000 0.495 181 L N 1.818 123.160 121.223 0.199 0.000 2.287 181 L HA 0.421 4.778 4.340 0.028 0.000 0.287 181 L C 0.699 177.642 176.870 0.121 0.000 1.022 181 L CA -0.129 54.820 54.840 0.182 0.000 0.814 181 L CB 1.418 43.616 42.059 0.232 0.000 1.217 181 L HN -0.075 nan 8.230 nan 0.000 0.420 182 D N 1.606 122.047 120.400 0.067 0.000 2.265 182 D HA -0.166 4.491 4.640 0.028 0.000 0.208 182 D C 1.245 177.570 176.300 0.042 0.000 0.977 182 D CA 1.467 55.494 54.000 0.045 0.000 0.871 182 D CB 0.573 41.390 40.800 0.028 0.000 0.925 182 D HN 0.778 nan 8.370 nan 0.000 0.485 183 T N 1.042 115.634 114.554 0.063 0.000 2.595 183 T HA -0.172 4.195 4.350 0.028 0.000 0.264 183 T C 1.939 176.657 174.700 0.030 0.000 1.058 183 T CA 0.750 62.879 62.100 0.049 0.000 1.166 183 T CB -0.216 68.692 68.868 0.067 0.000 0.863 183 T HN 0.187 nan 8.240 nan 0.000 0.415 184 I N 1.244 121.847 120.570 0.055 0.000 2.454 184 I HA -0.133 4.053 4.170 0.028 0.000 0.254 184 I C 2.177 178.254 176.117 -0.067 0.000 1.156 184 I CA 1.159 62.476 61.300 0.028 0.000 1.433 184 I CB -0.734 37.333 38.000 0.112 0.000 1.082 184 I HN 0.163 nan 8.210 nan 0.000 0.432 185 S N 0.743 116.422 115.700 -0.035 0.000 2.348 185 S HA -0.090 4.396 4.470 0.028 0.000 0.221 185 S C 1.391 175.891 174.600 -0.167 0.000 1.033 185 S CA 1.160 59.282 58.200 -0.129 0.000 1.010 185 S CB -0.222 62.966 63.200 -0.019 0.000 0.891 185 S HN 0.456 nan 8.310 nan 0.000 0.442 186 S N 2.157 117.807 115.700 -0.084 0.000 3.864 186 S HA 0.505 4.991 4.470 0.028 0.000 0.202 186 S C 0.515 175.076 174.600 -0.065 0.000 1.402 186 S CA -0.357 57.803 58.200 -0.067 0.000 1.072 186 S CB -0.538 62.646 63.200 -0.028 0.000 1.383 186 S HN 0.531 nan 8.310 nan 0.000 0.458 187 A N 1.822 124.579 122.820 -0.105 0.000 2.398 187 A HA 0.280 4.617 4.320 0.028 0.000 0.264 187 A C 1.466 179.015 177.584 -0.057 0.000 1.564 187 A CA -0.068 51.917 52.037 -0.085 0.000 0.828 187 A CB 0.094 19.017 19.000 -0.129 0.000 1.444 187 A HN 0.486 nan 8.150 nan 0.000 0.565 188 E N -0.718 119.453 120.200 -0.047 0.000 2.011 188 E HA -0.075 4.292 4.350 0.028 0.000 0.191 188 E C 2.192 178.777 176.600 -0.024 0.000 0.980 188 E CA 1.231 57.614 56.400 -0.028 0.000 0.814 188 E CB -0.357 29.331 29.700 -0.020 0.000 0.775 188 E HN 0.576 nan 8.360 nan 0.000 0.454 189 S N 0.985 116.668 115.700 -0.029 0.000 2.461 189 S HA -0.176 4.311 4.470 0.028 0.000 0.246 189 S C 1.136 175.738 174.600 0.002 0.000 1.007 189 S CA 0.748 58.938 58.200 -0.016 0.000 0.976 189 S CB -0.161 63.028 63.200 -0.018 0.000 0.763 189 S HN 0.137 nan 8.310 nan 0.000 0.508 190 M N 2.021 121.617 119.600 -0.006 0.000 3.176 190 M HA 0.191 4.687 4.480 0.028 0.000 0.284 190 M C 0.501 176.837 176.300 0.060 0.000 1.392 190 M CA -0.201 55.126 55.300 0.045 0.000 1.520 190 M CB -0.384 32.198 32.600 -0.029 0.000 1.100 190 M HN 0.073 nan 8.290 nan 0.000 0.555 191 S N 0.581 116.317 115.700 0.060 0.000 2.684 191 S HA 0.208 4.695 4.470 0.028 0.000 0.268 191 S C 1.121 175.728 174.600 0.012 0.000 1.075 191 S CA -0.312 57.911 58.200 0.038 0.000 1.184 191 S CB -0.666 62.538 63.200 0.007 0.000 1.129 191 S HN 0.646 nan 8.310 nan 0.000 0.630 192 I N 0.875 121.426 120.570 -0.032 0.000 3.102 192 I HA -0.017 4.170 4.170 0.028 0.000 0.278 192 I C -0.029 175.885 176.117 -0.337 0.000 1.316 192 I CA 0.914 62.092 61.300 -0.203 0.000 1.425 192 I CB -0.535 37.276 38.000 -0.315 0.000 1.073 192 I HN 0.272 nan 8.210 nan 0.000 0.503 193 Y N -0.079 120.204 120.300 -0.028 0.000 2.524 193 Y HA 0.385 4.952 4.550 0.028 0.000 0.344 193 Y C 0.376 176.258 175.900 -0.030 0.000 1.012 193 Y CA -1.163 56.919 58.100 -0.030 0.000 1.068 193 Y CB 1.097 39.538 38.460 -0.032 0.000 1.249 193 Y HN -0.145 nan 8.280 nan 0.000 0.468 194 D N 0.102 120.587 120.400 0.141 0.000 2.539 194 D HA 0.109 4.766 4.640 0.028 0.000 0.276 194 D C -0.613 175.713 176.300 0.044 0.000 1.206 194 D CA -0.005 54.032 54.000 0.061 0.000 1.081 194 D CB 0.368 41.187 40.800 0.032 0.000 1.142 194 D HN 0.553 nan 8.370 nan 0.000 0.595 195 D N 0.314 120.724 120.400 0.017 0.000 2.745 195 D HA -0.191 4.465 4.640 0.028 0.000 0.225 195 D C 0.252 176.552 176.300 0.001 0.000 1.212 195 D CA 0.442 54.443 54.000 0.003 0.000 0.632 195 D CB -1.288 39.506 40.800 -0.010 0.000 0.994 195 D HN 0.342 nan 8.370 nan 0.000 0.407 196 I N 0.755 121.332 120.570 0.011 0.000 2.882 196 I HA -0.064 4.122 4.170 0.028 0.000 0.276 196 I C 0.473 176.594 176.117 0.006 0.000 1.096 196 I CA -0.151 61.155 61.300 0.010 0.000 1.872 196 I CB -0.491 37.520 38.000 0.018 0.000 1.383 196 I HN -0.068 nan 8.210 nan 0.000 0.758 197 D N 2.815 123.216 120.400 0.002 0.000 2.450 197 D HA 0.031 4.687 4.640 0.028 0.000 0.247 197 D C 1.205 177.511 176.300 0.010 0.000 1.162 197 D CA -0.034 53.968 54.000 0.004 0.000 0.879 197 D CB 1.486 42.285 40.800 -0.002 0.000 1.163 197 D HN 0.355 nan 8.370 nan 0.000 0.472 198 A N 2.304 125.132 122.820 0.013 0.000 2.259 198 A HA -0.158 4.178 4.320 0.028 0.000 0.212 198 A C 1.037 178.634 177.584 0.022 0.000 1.178 198 A CA 0.908 52.956 52.037 0.019 0.000 0.734 198 A CB -0.018 18.994 19.000 0.020 0.000 0.774 198 A HN 0.362 nan 8.150 nan 0.000 0.481 199 D N -2.622 117.789 120.400 0.018 0.000 2.500 199 D HA 0.138 4.794 4.640 0.028 0.000 0.218 199 D C 1.165 177.475 176.300 0.017 0.000 1.140 199 D CA 0.182 54.193 54.000 0.019 0.000 0.830 199 D CB 0.701 41.509 40.800 0.013 0.000 1.055 199 D HN 0.116 nan 8.370 nan 0.000 0.512 200 V N 0.486 120.407 119.914 0.011 0.000 3.621 200 V HA 0.183 4.320 4.120 0.028 0.000 0.285 200 V C 1.504 177.621 176.094 0.038 0.000 1.346 200 V CA 0.456 62.758 62.300 0.003 0.000 1.104 200 V CB 0.173 31.979 31.823 -0.029 0.000 0.913 200 V HN 0.123 nan 8.190 nan 0.000 0.432 201 L N -0.787 120.470 121.223 0.056 0.000 2.316 201 L HA 0.156 4.513 4.340 0.028 0.000 0.207 201 L C 2.459 179.386 176.870 0.095 0.000 1.070 201 L CA 0.400 55.302 54.840 0.102 0.000 0.820 201 L CB -0.445 41.651 42.059 0.062 0.000 0.992 201 L HN 0.211 nan 8.230 nan 0.000 0.466 202 R N 1.229 121.764 120.500 0.059 0.000 2.211 202 R HA -0.127 4.229 4.340 0.028 0.000 0.240 202 R C 0.524 176.863 176.300 0.065 0.000 1.144 202 R CA 1.111 57.239 56.100 0.046 0.000 0.992 202 R CB -0.300 30.021 30.300 0.035 0.000 0.869 202 R HN 0.214 nan 8.270 nan 0.000 0.462 203 N N -0.334 118.418 118.700 0.087 0.000 2.761 203 N HA 0.098 4.855 4.740 0.028 0.000 0.317 203 N C -1.000 174.638 175.510 0.212 0.000 1.546 203 N CA 0.000 53.115 53.050 0.108 0.000 1.015 203 N CB 0.811 39.329 38.487 0.053 0.000 1.343 203 N HN 0.240 nan 8.380 nan 0.000 0.504 204 Y N -0.501 119.837 120.300 0.064 0.000 2.594 204 Y HA 0.028 4.591 4.550 0.022 0.000 0.313 204 Y C 1.468 177.448 175.900 0.134 0.000 0.920 204 Y CA 0.331 58.489 58.100 0.097 0.000 0.905 204 Y CB 0.009 38.484 38.460 0.026 0.000 1.413 204 Y HN 0.082 nan 8.280 nan 0.000 0.571 205 Q N 1.535 121.349 119.800 0.023 0.000 2.311 205 Q HA -0.064 4.293 4.340 0.028 0.000 0.203 205 Q C 0.802 176.806 176.000 0.006 0.000 0.954 205 Q CA 1.847 57.641 55.803 -0.015 0.000 0.885 205 Q CB 0.125 28.877 28.738 0.024 0.000 0.963 205 Q HN 0.750 nan 8.270 nan 0.000 0.471 206 E N -0.916 119.312 120.200 0.047 0.000 2.170 206 E HA -0.115 4.251 4.350 0.028 0.000 0.191 206 E C 1.177 177.842 176.600 0.109 0.000 0.981 206 E CA 0.507 56.937 56.400 0.049 0.000 0.830 206 E CB 0.059 29.793 29.700 0.057 0.000 0.775 206 E HN 0.346 nan 8.360 nan 0.000 0.470 207 Y N 0.311 120.634 120.300 0.038 0.000 2.482 207 Y HA 0.006 4.571 4.550 0.025 0.000 0.270 207 Y C 2.223 178.161 175.900 0.063 0.000 1.152 207 Y CA 0.809 58.959 58.100 0.084 0.000 1.292 207 Y CB 0.364 38.900 38.460 0.127 0.000 1.070 207 Y HN -0.046 nan 8.280 nan 0.000 0.528 208 S N -0.868 114.816 115.700 -0.027 0.000 2.458 208 S HA -0.084 4.403 4.470 0.028 0.000 0.223 208 S C 1.830 176.332 174.600 -0.163 0.000 1.019 208 S CA 0.662 58.782 58.200 -0.135 0.000 0.937 208 S CB -0.442 62.668 63.200 -0.149 0.000 0.788 208 S HN 0.450 nan 8.310 nan 0.000 0.511 209 L N 2.353 123.508 121.223 -0.113 0.000 1.988 209 L HA 0.338 4.694 4.340 0.028 0.000 0.207 209 L C 2.107 178.904 176.870 -0.121 0.000 1.071 209 L CA 1.883 56.653 54.840 -0.118 0.000 0.744 209 L CB -0.947 41.066 42.059 -0.077 0.000 0.893 209 L HN 0.376 nan 8.230 nan 0.000 0.433 210 A N -0.675 122.095 122.820 -0.083 0.000 2.604 210 A HA 0.101 4.437 4.320 0.028 0.000 0.248 210 A C 1.051 178.548 177.584 -0.145 0.000 1.466 210 A CA 0.442 52.448 52.037 -0.053 0.000 1.222 210 A CB -0.941 18.110 19.000 0.085 0.000 0.945 210 A HN 0.613 nan 8.150 nan 0.000 0.600 211 N N -1.530 117.050 118.700 -0.199 0.000 2.066 211 N HA 0.087 4.844 4.740 0.028 0.000 0.232 211 N C 0.950 176.397 175.510 -0.104 0.000 1.316 211 N CA 0.075 53.012 53.050 -0.188 0.000 0.847 211 N CB 0.166 38.527 38.487 -0.210 0.000 1.165 211 N HN 0.365 nan 8.380 nan 0.000 0.471 212 I N 1.170 121.645 120.570 -0.159 0.000 2.368 212 I HA 0.176 4.363 4.170 0.028 0.000 0.238 212 I C 1.884 177.886 176.117 -0.191 0.000 1.076 212 I CA 0.706 61.907 61.300 -0.165 0.000 1.397 212 I CB -0.345 37.514 38.000 -0.236 0.000 1.141 212 I HN 0.010 nan 8.210 nan 0.000 0.430 213 I N -0.002 120.440 120.570 -0.213 0.000 2.147 213 I HA -0.441 3.746 4.170 0.028 0.000 0.245 213 I C 2.503 178.448 176.117 -0.286 0.000 1.059 213 I CA 2.377 63.529 61.300 -0.248 0.000 1.320 213 I CB -0.609 37.272 38.000 -0.199 0.000 1.021 213 I HN 0.407 nan 8.210 nan 0.000 0.415 214 Y N 0.230 120.290 120.300 -0.400 0.000 2.181 214 Y HA -0.363 4.203 4.550 0.027 0.000 0.288 214 Y C 2.529 178.200 175.900 -0.382 0.000 1.146 214 Y CA 1.859 59.661 58.100 -0.496 0.000 1.164 214 Y CB -0.541 37.377 38.460 -0.903 0.000 0.982 214 Y HN 0.228 nan 8.280 nan 0.000 0.515 215 Y N 0.836 120.947 120.300 -0.315 0.000 2.200 215 Y HA -0.188 4.378 4.550 0.027 0.000 0.290 215 Y C 2.836 178.387 175.900 -0.582 0.000 1.137 215 Y CA 1.631 59.514 58.100 -0.363 0.000 1.163 215 Y CB -0.914 37.433 38.460 -0.188 0.000 0.988 215 Y HN 0.299 nan 8.280 nan 0.000 0.518 216 S N 0.035 115.257 115.700 -0.796 0.000 2.359 216 S HA -0.193 4.294 4.470 0.028 0.000 0.224 216 S C 1.943 176.120 174.600 -0.705 0.000 1.035 216 S CA 1.527 59.005 58.200 -1.204 0.000 1.018 216 S CB -0.944 61.702 63.200 -0.923 0.000 0.876 216 S HN 0.329 nan 8.310 nan 0.000 0.448 217 L N 1.996 122.886 121.223 -0.556 0.000 1.955 217 L HA 0.057 4.413 4.340 0.028 0.000 0.213 217 L C 2.674 179.265 176.870 -0.466 0.000 1.072 217 L CA 1.803 56.376 54.840 -0.445 0.000 0.755 217 L CB -1.210 40.590 42.059 -0.432 0.000 0.888 217 L HN 0.294 nan 8.230 nan 0.000 0.432 218 K N -0.160 119.858 120.400 -0.636 0.000 2.520 218 K HA -0.139 4.197 4.320 0.028 0.000 0.197 218 K C 1.758 178.108 176.600 -0.417 0.000 1.043 218 K CA 0.561 56.519 56.287 -0.549 0.000 0.944 218 K CB 0.122 32.204 32.500 -0.696 0.000 0.770 218 K HN 0.437 nan 8.250 nan 0.000 0.480 219 E N -0.266 119.684 120.200 -0.418 0.000 2.052 219 E HA -0.071 4.295 4.350 0.028 0.000 0.192 219 E C 1.822 178.350 176.600 -0.121 0.000 0.958 219 E CA 0.572 56.843 56.400 -0.215 0.000 0.835 219 E CB -0.701 28.959 29.700 -0.067 0.000 0.811 219 E HN 0.125 nan 8.360 nan 0.000 0.462 220 S N 1.023 116.686 115.700 -0.062 0.000 2.414 220 S HA -0.242 4.244 4.470 0.028 0.000 0.241 220 S C 1.964 176.475 174.600 -0.148 0.000 1.079 220 S CA 2.776 60.927 58.200 -0.081 0.000 1.087 220 S CB -0.639 62.508 63.200 -0.090 0.000 0.927 220 S HN 0.382 nan 8.310 nan 0.000 0.456 221 T N -2.832 111.617 114.554 -0.176 0.000 3.206 221 T HA 0.324 4.691 4.350 0.028 0.000 0.253 221 T C 1.100 175.697 174.700 -0.171 0.000 1.042 221 T CA 0.540 62.544 62.100 -0.161 0.000 0.931 221 T CB 0.088 68.864 68.868 -0.152 0.000 1.029 221 T HN 0.359 nan 8.240 nan 0.000 0.564 222 T N 0.768 115.198 114.554 -0.207 0.000 3.042 222 T HA 0.128 4.495 4.350 0.028 0.000 0.245 222 T C 1.923 176.548 174.700 -0.125 0.000 1.029 222 T CA 0.402 62.333 62.100 -0.282 0.000 1.120 222 T CB -0.091 68.427 68.868 -0.583 0.000 0.917 222 T HN 0.397 nan 8.240 nan 0.000 0.467 223 S N 1.378 117.051 115.700 -0.045 0.000 2.607 223 S HA 0.069 4.555 4.470 0.028 0.000 0.224 223 S C 1.627 176.084 174.600 -0.238 0.000 0.969 223 S CA 0.343 58.551 58.200 0.013 0.000 0.927 223 S CB 0.031 63.213 63.200 -0.031 0.000 0.772 223 S HN 0.498 nan 8.310 nan 0.000 0.533 224 E N 0.307 120.409 120.200 -0.163 0.000 2.306 224 E HA 0.020 4.386 4.350 0.028 0.000 0.201 224 E C 1.726 178.280 176.600 -0.075 0.000 0.874 224 E CA 0.137 56.437 56.400 -0.166 0.000 0.972 224 E CB 0.045 29.656 29.700 -0.148 0.000 0.957 224 E HN 0.122 nan 8.360 nan 0.000 0.492 225 Q N 1.160 120.942 119.800 -0.029 0.000 1.967 225 Q HA -0.135 4.222 4.340 0.028 0.000 0.202 225 Q C 2.309 178.332 176.000 0.038 0.000 0.985 225 Q CA 2.504 58.327 55.803 0.033 0.000 0.839 225 Q CB -0.689 28.096 28.738 0.079 0.000 0.906 225 Q HN 0.333 nan 8.270 nan 0.000 0.423 226 S N 0.009 115.758 115.700 0.083 0.000 2.392 226 S HA -0.246 4.240 4.470 0.028 0.000 0.232 226 S C 2.032 176.584 174.600 -0.080 0.000 1.041 226 S CA 1.548 59.674 58.200 -0.123 0.000 1.026 226 S CB -0.694 62.559 63.200 0.089 0.000 0.845 226 S HN 0.412 nan 8.310 nan 0.000 0.465 227 A N 2.739 125.524 122.820 -0.058 0.000 1.877 227 A HA -0.055 4.281 4.320 0.028 0.000 0.216 227 A C 2.374 179.936 177.584 -0.036 0.000 1.186 227 A CA 1.633 53.629 52.037 -0.069 0.000 0.620 227 A CB -0.702 18.184 19.000 -0.190 0.000 0.822 227 A HN 0.694 nan 8.150 nan 0.000 0.443 228 R N -0.983 119.497 120.500 -0.034 0.000 2.200 228 R HA 0.128 4.485 4.340 0.028 0.000 0.208 228 R C 2.069 178.357 176.300 -0.019 0.000 1.033 228 R CA 1.069 57.160 56.100 -0.015 0.000 1.000 228 R CB -0.342 29.956 30.300 -0.004 0.000 0.906 228 R HN 0.512 nan 8.270 nan 0.000 0.462 229 M N 0.567 120.146 119.600 -0.034 0.000 2.149 229 M HA -0.165 4.331 4.480 0.028 0.000 0.261 229 M C 1.287 177.560 176.300 -0.047 0.000 1.064 229 M CA 1.923 57.196 55.300 -0.045 0.000 1.102 229 M CB -0.064 32.482 32.600 -0.090 0.000 1.369 229 M HN 0.225 nan 8.290 nan 0.000 0.408 230 T N 0.422 114.947 114.554 -0.049 0.000 2.770 230 T HA 0.078 4.445 4.350 0.028 0.000 0.258 230 T C 1.686 176.378 174.700 -0.014 0.000 1.039 230 T CA 1.271 63.350 62.100 -0.034 0.000 1.143 230 T CB -0.236 68.615 68.868 -0.029 0.000 0.866 230 T HN 0.588 nan 8.240 nan 0.000 0.428 231 A N 1.101 123.918 122.820 -0.005 0.000 1.986 231 A HA -0.139 4.197 4.320 0.028 0.000 0.220 231 A C 2.159 179.742 177.584 -0.001 0.000 1.171 231 A CA 1.643 53.682 52.037 0.003 0.000 0.640 231 A CB -0.564 18.442 19.000 0.011 0.000 0.811 231 A HN 0.350 nan 8.150 nan 0.000 0.451 232 M N -0.639 118.957 119.600 -0.006 0.000 2.081 232 M HA -0.025 4.472 4.480 0.028 0.000 0.261 232 M C 1.710 178.006 176.300 -0.007 0.000 1.075 232 M CA 1.732 57.029 55.300 -0.006 0.000 1.133 232 M CB -1.100 31.497 32.600 -0.006 0.000 1.330 232 M HN 0.499 nan 8.290 nan 0.000 0.414 233 D N 0.025 120.418 120.400 -0.012 0.000 2.192 233 D HA -0.228 4.429 4.640 0.028 0.000 0.189 233 D C 1.546 177.841 176.300 -0.008 0.000 1.007 233 D CA 2.144 56.137 54.000 -0.012 0.000 0.859 233 D CB -0.260 40.529 40.800 -0.018 0.000 0.936 233 D HN 0.532 nan 8.370 nan 0.000 0.447 234 N N -0.514 118.182 118.700 -0.007 0.000 2.013 234 N HA -0.207 4.550 4.740 0.028 0.000 0.195 234 N C 1.950 177.459 175.510 -0.003 0.000 1.051 234 N CA 1.191 54.239 53.050 -0.004 0.000 0.851 234 N CB -0.323 38.163 38.487 -0.002 0.000 1.044 234 N HN 0.233 nan 8.380 nan 0.000 0.422 235 A N 1.032 123.851 122.820 -0.002 0.000 1.954 235 A HA -0.297 4.040 4.320 0.028 0.000 0.222 235 A C 2.325 179.907 177.584 -0.002 0.000 1.199 235 A CA 2.611 54.647 52.037 -0.001 0.000 0.657 235 A CB -1.064 17.936 19.000 -0.001 0.000 0.823 235 A HN 0.514 nan 8.150 nan 0.000 0.463 236 S N -0.796 114.901 115.700 -0.004 0.000 2.414 236 S HA -0.093 4.393 4.470 0.028 0.000 0.227 236 S C 1.846 176.443 174.600 -0.004 0.000 1.022 236 S CA 1.243 59.440 58.200 -0.004 0.000 0.958 236 S CB -0.272 62.925 63.200 -0.005 0.000 0.797 236 S HN 0.619 nan 8.310 nan 0.000 0.493 237 K N 1.506 121.904 120.400 -0.004 0.000 2.002 237 K HA -0.020 4.316 4.320 0.028 0.000 0.209 237 K C 2.185 178.783 176.600 -0.003 0.000 1.048 237 K CA 1.466 57.751 56.287 -0.004 0.000 0.930 237 K CB -0.341 32.156 32.500 -0.004 0.000 0.714 237 K HN 0.308 nan 8.250 nan 0.000 0.438 238 N N 1.093 119.792 118.700 -0.002 0.000 2.036 238 N HA -0.214 4.543 4.740 0.028 0.000 0.195 238 N C 1.821 177.331 175.510 -0.001 0.000 1.037 238 N CA 1.689 54.739 53.050 -0.001 0.000 0.855 238 N CB -0.505 37.982 38.487 0.000 0.000 1.033 238 N HN 0.225 nan 8.380 nan 0.000 0.423 239 A N 0.527 123.346 122.820 -0.002 0.000 1.892 239 A HA -0.198 4.139 4.320 0.028 0.000 0.218 239 A C 2.429 180.011 177.584 -0.003 0.000 1.188 239 A CA 2.411 54.447 52.037 -0.002 0.000 0.631 239 A CB -1.061 17.936 19.000 -0.004 0.000 0.822 239 A HN 0.422 nan 8.150 nan 0.000 0.447 240 S N -1.021 114.676 115.700 -0.004 0.000 2.447 240 S HA -0.172 4.315 4.470 0.028 0.000 0.233 240 S C 1.839 176.437 174.600 -0.003 0.000 1.006 240 S CA 1.621 59.818 58.200 -0.005 0.000 0.957 240 S CB -0.239 62.958 63.200 -0.006 0.000 0.773 240 S HN 0.678 nan 8.310 nan 0.000 0.507 241 E N 0.040 120.239 120.200 -0.001 0.000 2.057 241 E HA 0.036 4.402 4.350 0.028 0.000 0.190 241 E C 2.095 178.697 176.600 0.003 0.000 0.969 241 E CA 0.629 57.030 56.400 0.001 0.000 0.812 241 E CB -0.234 29.467 29.700 0.001 0.000 0.777 241 E HN 0.518 nan 8.360 nan 0.000 0.455 242 M N 0.826 120.428 119.600 0.003 0.000 2.147 242 M HA -0.292 4.204 4.480 0.028 0.000 0.253 242 M C 1.964 178.268 176.300 0.006 0.000 1.075 242 M CA 1.718 57.022 55.300 0.006 0.000 1.085 242 M CB -0.244 32.359 32.600 0.005 0.000 1.305 242 M HN 0.249 nan 8.290 nan 0.000 0.409 243 I N -0.126 120.444 120.570 0.000 0.000 2.118 243 I HA -0.352 3.835 4.170 0.028 0.000 0.241 243 I C 1.969 178.084 176.117 -0.002 0.000 1.070 243 I CA 1.799 63.096 61.300 -0.005 0.000 1.327 243 I CB -1.656 36.337 38.000 -0.012 0.000 1.034 243 I HN 0.368 nan 8.210 nan 0.000 0.405 244 D N 0.780 121.180 120.400 0.000 0.000 2.097 244 D HA -0.199 4.458 4.640 0.028 0.000 0.197 244 D C 2.162 178.471 176.300 0.015 0.000 0.984 244 D CA 1.257 55.260 54.000 0.004 0.000 0.826 244 D CB -0.170 40.632 40.800 0.003 0.000 0.973 244 D HN 0.343 nan 8.370 nan 0.000 0.460 245 K N 0.582 120.991 120.400 0.015 0.000 2.097 245 K HA -0.086 4.250 4.320 0.028 0.000 0.206 245 K C 2.233 178.853 176.600 0.033 0.000 1.049 245 K CA 0.640 56.940 56.287 0.021 0.000 0.933 245 K CB -0.084 32.425 32.500 0.016 0.000 0.717 245 K HN 0.081 nan 8.250 nan 0.000 0.442 246 L N 0.137 121.380 121.223 0.034 0.000 2.068 246 L HA -0.112 4.245 4.340 0.028 0.000 0.204 246 L C 2.098 179.020 176.870 0.088 0.000 1.076 246 L CA 1.255 56.127 54.840 0.054 0.000 0.753 246 L CB -0.300 41.782 42.059 0.039 0.000 0.910 246 L HN 0.235 nan 8.230 nan 0.000 0.439 247 T N 0.304 114.890 114.554 0.053 0.000 2.869 247 T HA -0.221 4.145 4.350 0.028 0.000 0.270 247 T C 1.815 176.590 174.700 0.125 0.000 1.082 247 T CA 1.144 63.278 62.100 0.057 0.000 1.123 247 T CB -0.121 68.744 68.868 -0.006 0.000 0.856 247 T HN 0.211 nan 8.240 nan 0.000 0.499 248 L N 0.495 121.772 121.223 0.090 0.000 2.068 248 L HA -0.047 4.310 4.340 0.028 0.000 0.204 248 L C 3.030 179.953 176.870 0.090 0.000 1.076 248 L CA 1.712 56.600 54.840 0.080 0.000 0.753 248 L CB -0.577 41.510 42.059 0.046 0.000 0.910 248 L HN 0.375 nan 8.230 nan 0.000 0.439 249 T N -2.135 112.469 114.554 0.083 0.000 2.915 249 T HA -0.244 4.123 4.350 0.028 0.000 0.269 249 T C 1.776 176.515 174.700 0.066 0.000 1.071 249 T CA 0.914 63.047 62.100 0.055 0.000 1.132 249 T CB -0.480 68.412 68.868 0.040 0.000 0.878 249 T HN 0.273 nan 8.240 nan 0.000 0.479 250 F N 3.149 123.099 119.950 -0.001 0.000 2.065 250 F HA -0.120 4.423 4.527 0.028 0.000 0.298 250 F C 2.186 177.986 175.800 -0.001 0.000 1.112 250 F CA 1.942 59.941 58.000 -0.001 0.000 1.212 250 F CB -0.619 38.381 39.000 -0.001 0.000 0.975 250 F HN 0.139 nan 8.300 nan 0.000 0.476 251 N N 0.639 119.493 118.700 0.256 0.000 2.120 251 N HA -0.168 4.589 4.740 0.028 0.000 0.188 251 N C 1.986 177.481 175.510 -0.025 0.000 1.024 251 N CA 1.510 54.633 53.050 0.122 0.000 0.852 251 N CB -0.466 38.114 38.487 0.156 0.000 1.003 251 N HN 0.403 nan 8.380 nan 0.000 0.424 252 R N 0.341 120.833 120.500 -0.013 0.000 2.097 252 R HA -0.078 4.279 4.340 0.028 0.000 0.236 252 R C 2.219 178.464 176.300 -0.091 0.000 1.135 252 R CA 1.808 57.885 56.100 -0.037 0.000 0.934 252 R CB -0.823 29.466 30.300 -0.018 0.000 0.846 252 R HN 0.208 nan 8.270 nan 0.000 0.431 253 T N 0.813 115.284 114.554 -0.139 0.000 2.699 253 T HA -0.246 4.121 4.350 0.028 0.000 0.268 253 T C 1.740 176.298 174.700 -0.238 0.000 1.036 253 T CA 1.742 63.729 62.100 -0.187 0.000 1.147 253 T CB -0.277 68.449 68.868 -0.237 0.000 0.862 253 T HN 0.352 nan 8.240 nan 0.000 0.446 254 R N 0.967 121.258 120.500 -0.349 0.000 2.097 254 R HA -0.174 4.183 4.340 0.028 0.000 0.236 254 R C 2.478 178.699 176.300 -0.131 0.000 1.135 254 R CA 1.909 57.833 56.100 -0.294 0.000 0.934 254 R CB -0.298 29.838 30.300 -0.273 0.000 0.846 254 R HN 0.507 nan 8.270 nan 0.000 0.431 255 Q N -0.154 119.595 119.800 -0.084 0.000 2.096 255 Q HA -0.160 4.197 4.340 0.028 0.000 0.204 255 Q C 2.239 178.210 176.000 -0.048 0.000 0.982 255 Q CA 1.602 57.377 55.803 -0.046 0.000 0.850 255 Q CB -0.232 28.489 28.738 -0.027 0.000 0.901 255 Q HN 0.511 nan 8.270 nan 0.000 0.422 256 A N 0.830 123.613 122.820 -0.061 0.000 1.883 256 A HA -0.161 4.175 4.320 0.028 0.000 0.217 256 A C 2.413 179.967 177.584 -0.050 0.000 1.186 256 A CA 1.691 53.697 52.037 -0.051 0.000 0.624 256 A CB -0.798 18.168 19.000 -0.058 0.000 0.822 256 A HN 0.216 nan 8.150 nan 0.000 0.444 257 V N 0.637 120.510 119.914 -0.068 0.000 2.358 257 V HA -0.240 3.896 4.120 0.028 0.000 0.246 257 V C 2.445 178.514 176.094 -0.042 0.000 1.047 257 V CA 1.636 63.901 62.300 -0.059 0.000 1.035 257 V CB -0.716 31.059 31.823 -0.080 0.000 0.658 257 V HN 0.522 nan 8.190 nan 0.000 0.452 258 I N 0.651 121.197 120.570 -0.041 0.000 2.151 258 I HA -0.279 3.907 4.170 0.028 0.000 0.243 258 I C 2.514 178.618 176.117 -0.020 0.000 1.080 258 I CA 2.361 63.645 61.300 -0.026 0.000 1.339 258 I CB -1.373 36.614 38.000 -0.020 0.000 1.039 258 I HN 0.391 nan 8.210 nan 0.000 0.409 259 T N 0.608 115.149 114.554 -0.022 0.000 2.668 259 T HA -0.214 4.152 4.350 0.028 0.000 0.262 259 T C 1.929 176.619 174.700 -0.017 0.000 1.045 259 T CA 1.426 63.515 62.100 -0.017 0.000 1.152 259 T CB -0.338 68.519 68.868 -0.017 0.000 0.864 259 T HN 0.288 nan 8.240 nan 0.000 0.419 260 K N 1.157 121.545 120.400 -0.020 0.000 2.173 260 K HA -0.259 4.077 4.320 0.028 0.000 0.207 260 K C 2.320 178.910 176.600 -0.016 0.000 1.046 260 K CA 1.837 58.113 56.287 -0.019 0.000 0.929 260 K CB -0.117 32.369 32.500 -0.023 0.000 0.720 260 K HN 0.522 nan 8.250 nan 0.000 0.453 261 E N 0.152 120.342 120.200 -0.016 0.000 2.112 261 E HA -0.156 4.210 4.350 0.028 0.000 0.190 261 E C 1.999 178.593 176.600 -0.010 0.000 0.979 261 E CA 0.490 56.882 56.400 -0.013 0.000 0.814 261 E CB 0.028 29.720 29.700 -0.013 0.000 0.762 261 E HN 0.266 nan 8.360 nan 0.000 0.460 262 L N 0.847 122.064 121.223 -0.010 0.000 2.179 262 L HA -0.011 4.345 4.340 0.028 0.000 0.208 262 L C 1.977 178.843 176.870 -0.007 0.000 1.096 262 L CA 0.986 55.821 54.840 -0.008 0.000 0.779 262 L CB -0.337 41.717 42.059 -0.007 0.000 0.922 262 L HN 0.157 nan 8.230 nan 0.000 0.443 263 I N -0.182 120.383 120.570 -0.008 0.000 2.315 263 I HA -0.208 3.979 4.170 0.028 0.000 0.248 263 I C 2.382 178.495 176.117 -0.007 0.000 1.117 263 I CA 1.166 62.462 61.300 -0.008 0.000 1.404 263 I CB -0.376 37.619 38.000 -0.009 0.000 1.071 263 I HN 0.332 nan 8.210 nan 0.000 0.419 264 E N 0.009 120.204 120.200 -0.008 0.000 2.106 264 E HA -0.176 4.191 4.350 0.028 0.000 0.192 264 E C 2.302 178.899 176.600 -0.005 0.000 0.984 264 E CA 1.135 57.531 56.400 -0.007 0.000 0.806 264 E CB -0.084 29.611 29.700 -0.007 0.000 0.750 264 E HN 0.422 nan 8.360 nan 0.000 0.458 265 I N 0.997 121.564 120.570 -0.005 0.000 2.072 265 I HA -0.288 3.899 4.170 0.028 0.000 0.235 265 I C 2.203 178.318 176.117 -0.004 0.000 1.058 265 I CA 0.740 62.038 61.300 -0.004 0.000 1.320 265 I CB -0.257 37.741 38.000 -0.004 0.000 1.047 265 I HN 0.122 nan 8.210 nan 0.000 0.397 266 I N 0.422 120.990 120.570 -0.004 0.000 2.181 266 I HA -0.394 3.793 4.170 0.028 0.000 0.247 266 I C 2.764 178.879 176.117 -0.003 0.000 1.081 266 I CA 1.757 63.055 61.300 -0.003 0.000 1.340 266 I CB -1.479 36.519 38.000 -0.004 0.000 1.036 266 I HN 0.311 nan 8.210 nan 0.000 0.417 267 S N 0.631 116.328 115.700 -0.004 0.000 2.343 267 S HA -0.111 4.376 4.470 0.028 0.000 0.219 267 S C 2.087 176.685 174.600 -0.003 0.000 1.033 267 S CA 1.582 59.780 58.200 -0.004 0.000 1.014 267 S CB -0.705 62.492 63.200 -0.004 0.000 0.915 267 S HN 0.526 nan 8.310 nan 0.000 0.435 268 G N -0.206 108.592 108.800 -0.003 0.000 2.625 268 G HA2 0.195 4.172 3.960 0.028 0.000 0.214 268 G HA3 0.195 4.172 3.960 0.028 0.000 0.214 268 G C 1.196 176.095 174.900 -0.003 0.000 1.132 268 G CA 0.797 45.895 45.100 -0.003 0.000 0.782 268 G HN 0.662 nan 8.290 nan 0.000 0.538 269 A N 0.118 122.937 122.820 -0.003 0.000 2.140 269 A HA 0.657 4.993 4.320 0.028 0.000 0.209 269 A C 2.499 180.082 177.584 -0.002 0.000 1.181 269 A CA 1.246 53.281 52.037 -0.002 0.000 0.824 269 A CB -0.112 18.887 19.000 -0.002 0.000 0.879 269 A HN 0.459 nan 8.150 nan 0.000 0.480 270 A N 0.001 122.820 122.820 -0.002 0.000 2.014 270 A HA 0.373 4.710 4.320 0.028 0.000 0.218 270 A C 1.969 179.552 177.584 -0.002 0.000 1.163 270 A CA 1.252 53.288 52.037 -0.002 0.000 0.652 270 A CB -0.581 18.417 19.000 -0.002 0.000 0.808 270 A HN 0.982 nan 8.150 nan 0.000 0.449 271 A N -0.438 122.380 122.820 -0.002 0.000 2.310 271 A HA 0.517 4.854 4.320 0.028 0.000 0.230 271 A C 0.615 178.198 177.584 -0.002 0.000 1.294 271 A CA -0.028 52.007 52.037 -0.002 0.000 0.898 271 A CB -0.545 18.454 19.000 -0.002 0.000 0.917 271 A HN 0.421 nan 8.150 nan 0.000 0.491 272 L N 0.000 121.222 121.223 -0.002 0.000 2.949 272 L HA 0.000 4.357 4.340 0.028 0.000 0.249 272 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 272 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502