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 1cko_1_A DATA FIRST_RESID 11 DATA SEQUENCE NITTERAVLT LNGLQIKLHK VVGESRDDIV AKMKDLAMDD HKFPRLPGPN DATA SEQUENCE PVSIERKDFE KLKQNKYVVS EKTDGIRFMM FFTRVFGFKV CTIIDRAMTV DATA SEQUENCE YLLPFKNIPR VLFQGSIFDG ELCVDIVEKK FAFVLFDAVV VSGVTVSQMD DATA SEQUENCE LASRFFAMKR SLKEFKNVPE DPAILRYKEW IPLEHPTIIK DHLKKANAIY DATA SEQUENCE HTDGLIIMSV DEPVIYGRNF NLFKLKPGTH HTIDFIIMSE DGTIGIFDPN DATA SEQUENCE LRKNVPVGKL DGYYNKGSIV ECGFADGTWK YIQGRSDKNQ ANDRLTYEKT DATA SEQUENCE LLNIEENITI DELLDLF 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.488 175.510 -0.037 0.000 1.280 11 N CA 0.000 52.963 53.050 -0.145 0.000 0.885 11 N CB 0.000 38.424 38.487 -0.105 0.000 1.341 12 I N 1.716 122.281 120.570 -0.010 0.000 2.421 12 I HA 0.077 4.246 4.170 -0.001 0.000 0.291 12 I C 0.576 176.659 176.117 -0.058 0.000 1.089 12 I CA 0.221 61.513 61.300 -0.015 0.000 1.354 12 I CB 0.392 38.351 38.000 -0.068 0.000 1.413 12 I HN 0.373 nan 8.210 nan 0.000 0.513 13 T N 1.657 116.192 114.554 -0.031 0.000 2.781 13 T HA 0.435 4.784 4.350 -0.001 0.000 0.305 13 T C 0.055 174.733 174.700 -0.037 0.000 1.001 13 T CA -0.850 61.227 62.100 -0.039 0.000 0.950 13 T CB 0.522 69.371 68.868 -0.033 0.000 0.955 13 T HN 0.603 nan 8.240 nan 0.000 0.471 14 T N 0.591 115.123 114.554 -0.036 0.000 2.823 14 T HA 0.630 4.979 4.350 -0.001 0.000 0.279 14 T C -0.539 174.117 174.700 -0.073 0.000 0.998 14 T CA -0.911 61.170 62.100 -0.032 0.000 0.994 14 T CB 2.185 71.083 68.868 0.049 0.000 0.960 14 T HN 0.715 nan 8.240 nan 0.000 0.448 15 E N 1.466 121.608 120.200 -0.097 0.000 2.232 15 E HA 0.499 4.848 4.350 -0.001 0.000 0.264 15 E C 0.113 176.616 176.600 -0.162 0.000 0.973 15 E CA -1.242 55.091 56.400 -0.112 0.000 0.849 15 E CB 1.311 30.957 29.700 -0.090 0.000 1.198 15 E HN 0.792 nan 8.360 nan 0.000 0.407 16 R N 0.930 121.330 120.500 -0.167 0.000 2.553 16 R HA 0.815 5.154 4.340 -0.001 0.000 0.263 16 R C -0.961 175.293 176.300 -0.077 0.000 1.066 16 R CA -0.747 55.239 56.100 -0.189 0.000 1.135 16 R CB 1.314 31.464 30.300 -0.251 0.000 1.148 16 R HN 0.382 nan 8.270 nan 0.000 0.558 17 A N 0.583 123.390 122.820 -0.021 0.000 2.610 17 A HA 0.627 4.946 4.320 -0.001 0.000 0.291 17 A C -1.534 176.094 177.584 0.073 0.000 1.086 17 A CA -0.770 51.310 52.037 0.072 0.000 0.677 17 A CB 2.089 21.216 19.000 0.212 0.000 1.278 17 A HN 0.431 nan 8.150 nan 0.000 0.414 18 V N 0.637 120.600 119.914 0.082 0.000 2.888 18 V HA 0.574 4.694 4.120 -0.001 0.000 0.309 18 V C -0.884 175.242 176.094 0.053 0.000 1.114 18 V CA -0.346 61.973 62.300 0.032 0.000 0.940 18 V CB 1.858 33.689 31.823 0.013 0.000 1.021 18 V HN 0.805 nan 8.190 nan 0.000 0.426 19 L N 2.711 123.935 121.223 0.001 0.000 2.354 19 L HA 0.820 5.159 4.340 -0.001 0.000 0.269 19 L C -0.458 176.466 176.870 0.089 0.000 1.005 19 L CA -0.354 54.513 54.840 0.046 0.000 0.819 19 L CB 2.699 44.767 42.059 0.016 0.000 1.311 19 L HN 0.644 nan 8.230 nan 0.000 0.423 20 T N 3.283 117.915 114.554 0.130 0.000 2.937 20 T HA 0.620 4.970 4.350 -0.001 0.000 0.297 20 T C -0.684 174.101 174.700 0.141 0.000 0.991 20 T CA -0.435 61.757 62.100 0.152 0.000 0.990 20 T CB 1.238 70.161 68.868 0.092 0.000 0.991 20 T HN 0.267 nan 8.240 nan 0.000 0.440 21 L N 3.220 124.552 121.223 0.181 0.000 2.438 21 L HA 0.457 4.796 4.340 -0.001 0.000 0.270 21 L C -0.344 176.499 176.870 -0.044 0.000 0.972 21 L CA -1.076 53.794 54.840 0.051 0.000 0.831 21 L CB 1.788 43.859 42.059 0.020 0.000 1.273 21 L HN 0.660 nan 8.230 nan 0.000 0.405 22 N N 3.064 121.705 118.700 -0.099 0.000 2.707 22 N HA -0.224 4.515 4.740 -0.001 0.000 0.253 22 N C 0.966 176.439 175.510 -0.061 0.000 0.998 22 N CA 1.302 54.257 53.050 -0.159 0.000 0.751 22 N CB -0.717 37.581 38.487 -0.315 0.000 0.920 22 N HN 1.139 nan 8.380 nan 0.000 0.539 23 G N -2.601 106.193 108.800 -0.010 0.000 2.179 23 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.260 23 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.260 23 G C -0.121 174.825 174.900 0.077 0.000 0.977 23 G CA 0.685 45.803 45.100 0.030 0.000 0.641 23 G HN 0.392 nan 8.290 nan 0.000 0.533 24 L N -0.451 120.851 121.223 0.131 0.000 2.301 24 L HA 0.760 5.099 4.340 -0.001 0.000 0.264 24 L C 0.221 177.297 176.870 0.343 0.000 1.016 24 L CA -0.756 54.234 54.840 0.250 0.000 0.821 24 L CB 1.909 44.196 42.059 0.379 0.000 1.346 24 L HN 0.201 nan 8.230 nan 0.000 0.429 25 Q N 1.485 121.421 119.800 0.226 0.000 2.337 25 Q HA 0.770 5.109 4.340 -0.001 0.000 0.266 25 Q C -1.370 174.547 176.000 -0.139 0.000 1.023 25 Q CA -0.562 55.288 55.803 0.078 0.000 0.829 25 Q CB 2.655 31.415 28.738 0.036 0.000 1.306 25 Q HN 0.512 nan 8.270 nan 0.000 0.449 26 I N -0.957 119.438 120.570 -0.291 0.000 2.569 26 I HA 0.561 4.731 4.170 -0.001 0.000 0.296 26 I C -0.929 175.051 176.117 -0.229 0.000 1.028 26 I CA -1.099 59.914 61.300 -0.478 0.000 1.082 26 I CB 1.875 39.413 38.000 -0.770 0.000 1.264 26 I HN 0.224 nan 8.210 nan 0.000 0.429 27 K N 6.409 126.702 120.400 -0.178 0.000 2.307 27 K HA 0.779 5.099 4.320 -0.001 0.000 0.263 27 K C -1.170 175.409 176.600 -0.034 0.000 0.973 27 K CA -0.465 55.775 56.287 -0.077 0.000 0.846 27 K CB 2.021 34.489 32.500 -0.053 0.000 1.100 27 K HN 0.535 nan 8.250 nan 0.000 0.438 28 L N 1.406 122.655 121.223 0.043 0.000 2.301 28 L HA 0.471 4.810 4.340 -0.001 0.000 0.249 28 L C -0.871 176.173 176.870 0.289 0.000 1.069 28 L CA -1.295 53.638 54.840 0.156 0.000 0.865 28 L CB 1.580 43.702 42.059 0.103 0.000 1.467 28 L HN 0.517 nan 8.230 nan 0.000 0.419 29 H N 0.376 119.477 119.070 0.052 0.000 2.673 29 H HA 0.275 4.831 4.556 -0.001 0.000 0.293 29 H C -0.606 174.721 175.328 -0.003 0.000 1.065 29 H CA -0.788 55.267 56.048 0.012 0.000 1.236 29 H CB 0.770 30.508 29.762 -0.041 0.000 1.389 29 H HN 0.249 nan 8.280 nan 0.000 0.481 30 K N 2.847 123.238 120.400 -0.015 0.000 2.416 30 K HA 0.209 4.528 4.320 -0.001 0.000 0.283 30 K C -0.474 176.048 176.600 -0.131 0.000 1.037 30 K CA -0.334 55.803 56.287 -0.250 0.000 0.995 30 K CB 0.487 32.764 32.500 -0.370 0.000 0.938 30 K HN 0.277 nan 8.250 nan 0.000 0.475 31 V N 5.424 125.269 119.914 -0.115 0.000 2.583 31 V HA 0.190 4.309 4.120 -0.001 0.000 0.287 31 V C -0.101 175.947 176.094 -0.076 0.000 1.051 31 V CA -0.433 61.831 62.300 -0.060 0.000 1.010 31 V CB 1.327 33.135 31.823 -0.026 0.000 0.988 31 V HN 0.581 nan 8.190 nan 0.000 0.478 32 V N 3.387 123.270 119.914 -0.053 0.000 3.001 32 V HA 1.029 5.149 4.120 -0.001 0.000 0.314 32 V C 0.540 176.620 176.094 -0.024 0.000 1.099 32 V CA 0.253 62.524 62.300 -0.048 0.000 0.989 32 V CB 1.181 32.971 31.823 -0.056 0.000 1.040 32 V HN 1.302 nan 8.190 nan 0.000 0.434 33 G N 1.477 110.267 108.800 -0.017 0.000 2.568 33 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.222 33 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.222 33 G C 0.451 175.358 174.900 0.012 0.000 1.321 33 G CA 0.443 45.539 45.100 -0.007 0.000 0.893 33 G HN 0.706 nan 8.290 nan 0.000 0.569 34 E N 0.105 120.317 120.200 0.019 0.000 2.160 34 E HA -0.118 4.231 4.350 -0.001 0.000 0.195 34 E C 2.857 179.506 176.600 0.081 0.000 0.991 34 E CA 1.452 57.879 56.400 0.045 0.000 0.810 34 E CB -0.221 29.503 29.700 0.040 0.000 0.742 34 E HN 0.382 nan 8.360 nan 0.000 0.466 35 S N 0.684 116.432 115.700 0.079 0.000 2.365 35 S HA -0.225 4.245 4.470 -0.001 0.000 0.225 35 S C 1.836 176.483 174.600 0.078 0.000 1.039 35 S CA 0.979 59.245 58.200 0.111 0.000 1.033 35 S CB -0.263 62.984 63.200 0.080 0.000 0.887 35 S HN 0.252 nan 8.310 nan 0.000 0.447 36 R N 1.068 121.593 120.500 0.041 0.000 2.096 36 R HA -0.176 4.163 4.340 -0.001 0.000 0.240 36 R C 1.515 177.843 176.300 0.048 0.000 1.139 36 R CA 2.037 58.156 56.100 0.031 0.000 0.952 36 R CB -0.635 29.665 30.300 0.001 0.000 0.854 36 R HN 0.339 nan 8.270 nan 0.000 0.436 37 D N 0.386 120.814 120.400 0.047 0.000 2.144 37 D HA -0.142 4.497 4.640 -0.001 0.000 0.199 37 D C 1.514 177.850 176.300 0.060 0.000 0.984 37 D CA 1.265 55.293 54.000 0.048 0.000 0.834 37 D CB -0.316 40.510 40.800 0.044 0.000 0.955 37 D HN 0.325 nan 8.370 nan 0.000 0.465 38 D N 0.290 120.739 120.400 0.082 0.000 2.103 38 D HA -0.032 4.608 4.640 -0.001 0.000 0.199 38 D C 2.415 178.762 176.300 0.079 0.000 0.978 38 D CA 0.231 54.277 54.000 0.076 0.000 0.829 38 D CB -0.223 40.634 40.800 0.095 0.000 0.981 38 D HN 0.240 nan 8.370 nan 0.000 0.464 39 I N 1.042 121.671 120.570 0.099 0.000 2.151 39 I HA -0.253 3.916 4.170 -0.001 0.000 0.243 39 I C 2.499 178.747 176.117 0.217 0.000 1.080 39 I CA 0.800 62.212 61.300 0.185 0.000 1.339 39 I CB -0.227 37.861 38.000 0.147 0.000 1.039 39 I HN -0.115 nan 8.210 nan 0.000 0.409 40 V N 1.062 121.040 119.914 0.107 0.000 2.287 40 V HA -0.329 3.790 4.120 -0.001 0.000 0.248 40 V C 2.712 178.809 176.094 0.005 0.000 1.053 40 V CA 2.133 64.454 62.300 0.035 0.000 1.027 40 V CB -0.994 30.843 31.823 0.023 0.000 0.646 40 V HN 0.521 nan 8.190 nan 0.000 0.447 41 A N -0.679 122.158 122.820 0.029 0.000 1.902 41 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 41 A C 2.288 179.878 177.584 0.009 0.000 1.181 41 A CA 1.845 53.889 52.037 0.012 0.000 0.623 41 A CB -0.440 18.576 19.000 0.026 0.000 0.818 41 A HN 0.514 nan 8.150 nan 0.000 0.443 42 K N -1.082 119.352 120.400 0.057 0.000 1.987 42 K HA -0.229 4.090 4.320 -0.001 0.000 0.216 42 K C 2.145 178.753 176.600 0.013 0.000 1.051 42 K CA 1.928 58.276 56.287 0.102 0.000 0.942 42 K CB -0.387 32.261 32.500 0.247 0.000 0.722 42 K HN 0.598 nan 8.250 nan 0.000 0.444 43 M N 1.427 120.924 119.600 -0.171 0.000 2.337 43 M HA -0.245 4.235 4.480 -0.001 0.000 0.261 43 M C 2.069 178.201 176.300 -0.280 0.000 1.067 43 M CA 1.555 56.549 55.300 -0.511 0.000 1.074 43 M CB -0.012 32.102 32.600 -0.809 0.000 1.395 43 M HN 0.043 nan 8.290 nan 0.000 0.431 44 K N 0.315 120.621 120.400 -0.157 0.000 1.991 44 K HA -0.216 4.103 4.320 -0.001 0.000 0.212 44 K C 1.155 177.714 176.600 -0.068 0.000 1.049 44 K CA 2.489 58.711 56.287 -0.108 0.000 0.932 44 K CB -0.104 32.359 32.500 -0.061 0.000 0.717 44 K HN 0.363 nan 8.250 nan 0.000 0.441 45 D N 0.533 120.911 120.400 -0.037 0.000 2.117 45 D HA -0.118 4.521 4.640 -0.001 0.000 0.198 45 D C 1.868 178.172 176.300 0.008 0.000 0.982 45 D CA 0.744 54.743 54.000 -0.003 0.000 0.828 45 D CB 0.043 40.849 40.800 0.010 0.000 0.967 45 D HN 0.131 nan 8.370 nan 0.000 0.464 46 L N 0.367 121.589 121.223 -0.001 0.000 1.994 46 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 46 L C 1.916 178.797 176.870 0.017 0.000 1.071 46 L CA 1.243 56.095 54.840 0.020 0.000 0.745 46 L CB -0.273 41.806 42.059 0.033 0.000 0.892 46 L HN 0.044 nan 8.230 nan 0.000 0.431 47 A N -1.225 121.574 122.820 -0.034 0.000 2.252 47 A HA 0.018 4.337 4.320 -0.001 0.000 0.207 47 A C 1.192 178.876 177.584 0.165 0.000 1.194 47 A CA -0.087 51.976 52.037 0.043 0.000 0.809 47 A CB -0.457 18.451 19.000 -0.154 0.000 0.814 47 A HN 0.566 nan 8.150 nan 0.000 0.482 48 M N 0.171 119.828 119.600 0.096 0.000 2.303 48 M HA -0.183 4.296 4.480 -0.001 0.000 0.189 48 M C -0.722 175.696 176.300 0.198 0.000 0.688 48 M CA 0.696 56.066 55.300 0.117 0.000 0.479 48 M CB -1.279 31.380 32.600 0.097 0.000 1.094 48 M HN 0.513 nan 8.290 nan 0.000 0.907 49 D N 0.784 121.273 120.400 0.148 0.000 2.493 49 D HA 0.309 4.948 4.640 -0.001 0.000 0.235 49 D C -0.438 175.931 176.300 0.116 0.000 1.117 49 D CA -0.218 53.903 54.000 0.202 0.000 0.930 49 D CB 0.438 41.222 40.800 -0.027 0.000 1.010 49 D HN 0.246 nan 8.370 nan 0.000 0.514 50 D N 1.792 122.254 120.400 0.104 0.000 2.934 50 D HA 0.012 4.651 4.640 -0.001 0.000 0.237 50 D C -0.609 175.736 176.300 0.076 0.000 1.158 50 D CA -0.102 53.930 54.000 0.053 0.000 0.971 50 D CB -0.153 40.663 40.800 0.026 0.000 1.123 50 D HN 0.351 nan 8.370 nan 0.000 0.467 51 H N 1.055 120.097 119.070 -0.046 0.000 2.552 51 H HA 0.184 4.740 4.556 -0.001 0.000 0.311 51 H C 1.079 176.263 175.328 -0.239 0.000 1.071 51 H CA -0.621 55.375 56.048 -0.087 0.000 1.307 51 H CB 0.915 30.669 29.762 -0.014 0.000 1.416 51 H HN -0.167 nan 8.280 nan 0.000 0.464 52 K N 3.548 123.543 120.400 -0.675 0.000 2.173 52 K HA -0.118 4.202 4.320 -0.001 0.000 0.207 52 K C -0.264 175.598 176.600 -1.230 0.000 1.046 52 K CA 1.199 56.827 56.287 -1.098 0.000 0.929 52 K CB -0.094 31.525 32.500 -1.468 0.000 0.720 52 K HN 0.350 nan 8.250 nan 0.000 0.453 53 F N -0.038 119.711 119.950 -0.336 0.000 2.561 53 F HA 0.353 4.879 4.527 -0.001 0.000 0.321 53 F C -2.158 173.616 175.800 -0.043 0.000 1.065 53 F CA -3.476 54.416 58.000 -0.179 0.000 0.934 53 F CB 0.850 39.723 39.000 -0.211 0.000 1.215 53 F HN -0.229 nan 8.300 nan 0.000 0.471 54 P HA 0.485 nan 4.420 nan 0.000 0.279 54 P C -1.303 176.057 177.300 0.099 0.000 1.239 54 P CA -0.604 62.548 63.100 0.086 0.000 0.789 54 P CB 0.809 32.541 31.700 0.053 0.000 0.933 55 R N 1.579 122.109 120.500 0.049 0.000 2.644 55 R HA 0.399 4.739 4.340 -0.001 0.000 0.257 55 R C -1.355 174.904 176.300 -0.068 0.000 1.082 55 R CA -0.959 55.155 56.100 0.022 0.000 0.927 55 R CB 0.172 30.511 30.300 0.066 0.000 1.258 55 R HN 0.151 nan 8.270 nan 0.000 0.459 56 L N 2.922 124.105 121.223 -0.067 0.000 2.490 56 L HA 0.232 4.571 4.340 -0.001 0.000 0.274 56 L C -1.465 175.280 176.870 -0.207 0.000 1.201 56 L CA -1.569 53.202 54.840 -0.115 0.000 0.869 56 L CB 0.253 42.285 42.059 -0.045 0.000 1.123 56 L HN 0.503 nan 8.230 nan 0.000 0.484 57 P HA 0.041 nan 4.420 nan 0.000 0.245 57 P C -0.095 177.165 177.300 -0.067 0.000 1.670 57 P CA 0.283 62.952 63.100 -0.718 0.000 1.146 57 P CB -0.011 31.168 31.700 -0.868 0.000 1.954 58 G N 2.403 111.244 108.800 0.067 0.000 2.690 58 G HA2 0.607 4.567 3.960 -0.001 0.000 0.291 58 G HA3 0.607 4.567 3.960 -0.001 0.000 0.291 58 G C -3.419 171.558 174.900 0.129 0.000 1.403 58 G CA -1.413 43.773 45.100 0.143 0.000 0.864 58 G HN -0.027 nan 8.290 nan 0.000 0.480 59 P HA 0.327 nan 4.420 nan 0.000 0.293 59 P C -1.083 176.211 177.300 -0.011 0.000 1.291 59 P CA -0.714 62.400 63.100 0.024 0.000 0.867 59 P CB 2.203 33.907 31.700 0.007 0.000 1.074 60 N N 2.892 121.542 118.700 -0.084 0.000 2.424 60 N HA 0.346 5.085 4.740 -0.001 0.000 0.271 60 N C -2.424 172.973 175.510 -0.188 0.000 0.985 60 N CA -1.788 51.193 53.050 -0.116 0.000 0.921 60 N CB 0.968 39.379 38.487 -0.127 0.000 1.149 60 N HN 0.278 nan 8.380 nan 0.000 0.492 61 P HA -0.017 nan 4.420 nan 0.000 0.270 61 P C -0.800 176.358 177.300 -0.235 0.000 1.227 61 P CA -0.126 62.850 63.100 -0.205 0.000 0.788 61 P CB 0.838 32.452 31.700 -0.145 0.000 0.926 62 V N 0.376 120.144 119.914 -0.243 0.000 3.130 62 V HA 0.385 4.505 4.120 -0.001 0.000 0.310 62 V C -0.727 175.343 176.094 -0.040 0.000 1.158 62 V CA -0.650 61.550 62.300 -0.167 0.000 1.029 62 V CB 2.454 34.148 31.823 -0.215 0.000 1.057 62 V HN 0.456 nan 8.190 nan 0.000 0.436 63 S N 3.565 119.272 115.700 0.012 0.000 2.545 63 S HA 0.479 4.948 4.470 -0.001 0.000 0.275 63 S C -0.111 174.581 174.600 0.152 0.000 1.299 63 S CA -0.148 58.089 58.200 0.062 0.000 1.048 63 S CB 0.898 64.116 63.200 0.030 0.000 0.938 63 S HN 0.644 nan 8.310 nan 0.000 0.496 64 I N 2.495 123.176 120.570 0.185 0.000 2.696 64 I HA 0.154 4.323 4.170 -0.001 0.000 0.284 64 I C 0.108 176.253 176.117 0.046 0.000 1.129 64 I CA 0.235 61.635 61.300 0.167 0.000 1.410 64 I CB 0.453 38.517 38.000 0.106 0.000 1.399 64 I HN 0.687 nan 8.210 nan 0.000 0.579 65 E N 5.300 125.461 120.200 -0.064 0.000 2.392 65 E HA 0.373 4.722 4.350 -0.001 0.000 0.269 65 E C 0.171 176.488 176.600 -0.472 0.000 0.924 65 E CA -0.851 55.458 56.400 -0.152 0.000 0.784 65 E CB 1.610 31.261 29.700 -0.082 0.000 1.292 65 E HN 0.482 nan 8.360 nan 0.000 0.447 66 R N 1.315 121.504 120.500 -0.518 0.000 2.136 66 R HA -0.280 4.060 4.340 -0.001 0.000 0.242 66 R C 2.125 177.938 176.300 -0.811 0.000 1.131 66 R CA 2.596 58.161 56.100 -0.890 0.000 0.937 66 R CB -0.521 29.576 30.300 -0.339 0.000 0.863 66 R HN 0.554 nan 8.270 nan 0.000 0.435 67 K N 0.592 120.770 120.400 -0.370 0.000 2.207 67 K HA -0.246 4.073 4.320 -0.001 0.000 0.208 67 K C 1.170 177.642 176.600 -0.214 0.000 1.046 67 K CA 2.369 58.526 56.287 -0.217 0.000 0.929 67 K CB -0.304 32.129 32.500 -0.110 0.000 0.720 67 K HN 0.203 nan 8.250 nan 0.000 0.463 68 D N 0.131 120.331 120.400 -0.333 0.000 2.178 68 D HA -0.100 4.540 4.640 -0.001 0.000 0.202 68 D C 1.736 177.981 176.300 -0.091 0.000 0.974 68 D CA 0.916 54.776 54.000 -0.235 0.000 0.841 68 D CB -0.201 40.355 40.800 -0.407 0.000 0.953 68 D HN 0.210 nan 8.370 nan 0.000 0.478 69 F N 1.891 121.817 119.950 -0.039 0.000 2.115 69 F HA -0.170 4.357 4.527 -0.001 0.000 0.300 69 F C 2.411 178.264 175.800 0.088 0.000 1.092 69 F CA 0.469 58.499 58.000 0.052 0.000 1.245 69 F CB -1.168 37.853 39.000 0.034 0.000 0.995 69 F HN 0.039 nan 8.300 nan 0.000 0.481 70 E N 0.257 120.580 120.200 0.205 0.000 2.048 70 E HA -0.297 4.052 4.350 -0.001 0.000 0.202 70 E C 2.349 179.043 176.600 0.157 0.000 1.021 70 E CA 1.830 58.309 56.400 0.132 0.000 0.825 70 E CB -0.199 29.546 29.700 0.075 0.000 0.756 70 E HN 0.318 nan 8.360 nan 0.000 0.454 71 K N 0.045 120.542 120.400 0.162 0.000 2.148 71 K HA -0.164 4.155 4.320 -0.001 0.000 0.204 71 K C 2.081 178.872 176.600 0.318 0.000 1.050 71 K CA 0.745 57.157 56.287 0.208 0.000 0.942 71 K CB 0.045 32.684 32.500 0.232 0.000 0.724 71 K HN 0.023 nan 8.250 nan 0.000 0.446 72 L N 1.183 122.628 121.223 0.371 0.000 2.093 72 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 72 L C 2.164 179.377 176.870 0.571 0.000 1.085 72 L CA 1.587 56.748 54.840 0.535 0.000 0.755 72 L CB -0.286 42.043 42.059 0.451 0.000 0.904 72 L HN 0.022 nan 8.230 nan 0.000 0.435 73 K N -0.895 119.805 120.400 0.500 0.000 2.148 73 K HA -0.163 4.157 4.320 -0.001 0.000 0.204 73 K C 2.102 178.818 176.600 0.193 0.000 1.050 73 K CA 1.106 57.590 56.287 0.329 0.000 0.942 73 K CB 0.042 32.522 32.500 -0.034 0.000 0.724 73 K HN 0.422 nan 8.250 nan 0.000 0.446 74 Q N 0.002 119.883 119.800 0.136 0.000 1.984 74 Q HA -0.006 4.334 4.340 -0.001 0.000 0.196 74 Q C 0.598 176.607 176.000 0.015 0.000 0.975 74 Q CA 0.773 56.613 55.803 0.063 0.000 0.827 74 Q CB 0.036 28.805 28.738 0.052 0.000 0.894 74 Q HN 0.250 nan 8.270 nan 0.000 0.438 75 N N 0.877 119.542 118.700 -0.059 0.000 2.448 75 N HA 0.212 4.952 4.740 -0.001 0.000 0.274 75 N C -0.734 174.562 175.510 -0.356 0.000 1.239 75 N CA -0.289 52.645 53.050 -0.194 0.000 0.982 75 N CB 0.751 39.083 38.487 -0.258 0.000 1.199 75 N HN -0.016 nan 8.380 nan 0.000 0.576 76 K N 1.121 121.299 120.400 -0.371 0.000 2.263 76 K HA 0.318 4.638 4.320 -0.001 0.000 0.272 76 K C -1.287 175.097 176.600 -0.360 0.000 1.033 76 K CA -0.229 55.888 56.287 -0.283 0.000 0.884 76 K CB 0.544 32.971 32.500 -0.121 0.000 1.107 76 K HN 0.388 nan 8.250 nan 0.000 0.460 77 Y N 0.522 120.826 120.300 0.008 0.000 2.485 77 Y HA 0.321 4.870 4.550 -0.001 0.000 0.345 77 Y C 0.260 176.155 175.900 -0.009 0.000 0.998 77 Y CA -1.277 56.820 58.100 -0.006 0.000 1.059 77 Y CB 1.440 39.896 38.460 -0.006 0.000 1.234 77 Y HN 0.215 nan 8.280 nan 0.000 0.461 78 V N 0.746 120.776 119.914 0.193 0.000 3.096 78 V HA 0.840 4.959 4.120 -0.001 0.000 0.319 78 V C -0.568 175.684 176.094 0.264 0.000 1.082 78 V CA -1.030 61.380 62.300 0.184 0.000 1.022 78 V CB 1.673 33.590 31.823 0.156 0.000 1.103 78 V HN 0.529 nan 8.190 nan 0.000 0.455 79 V N 0.226 120.319 119.914 0.299 0.000 2.925 79 V HA 0.870 4.989 4.120 -0.001 0.000 0.311 79 V C -0.573 175.644 176.094 0.204 0.000 1.104 79 V CA 0.238 62.687 62.300 0.248 0.000 0.954 79 V CB 2.347 34.230 31.823 0.101 0.000 1.022 79 V HN 1.271 nan 8.190 nan 0.000 0.427 80 S N 2.485 118.196 115.700 0.018 0.000 2.570 80 S HA 0.454 4.924 4.470 -0.001 0.000 0.270 80 S C -1.221 173.237 174.600 -0.237 0.000 1.149 80 S CA -0.452 57.615 58.200 -0.221 0.000 0.837 80 S CB 1.722 64.451 63.200 -0.784 0.000 1.124 80 S HN 1.084 nan 8.310 nan 0.000 0.465 81 E N 1.902 121.943 120.200 -0.265 0.000 2.820 81 E HA -0.084 4.265 4.350 -0.001 0.000 0.251 81 E C -0.324 176.117 176.600 -0.265 0.000 0.944 81 E CA 0.365 56.617 56.400 -0.248 0.000 0.955 81 E CB -0.014 29.531 29.700 -0.258 0.000 0.904 81 E HN 0.368 nan 8.360 nan 0.000 0.513 82 K N 4.338 124.618 120.400 -0.200 0.000 2.220 82 K HA 0.050 4.369 4.320 -0.001 0.000 0.283 82 K C -0.766 175.733 176.600 -0.168 0.000 1.098 82 K CA -0.268 55.897 56.287 -0.204 0.000 0.928 82 K CB 0.324 32.732 32.500 -0.154 0.000 1.214 82 K HN 0.483 nan 8.250 nan 0.000 0.442 83 T N 3.304 117.736 114.554 -0.203 0.000 2.928 83 T HA -0.065 4.284 4.350 -0.001 0.000 0.305 83 T C -0.186 174.455 174.700 -0.098 0.000 1.035 83 T CA -0.019 61.977 62.100 -0.173 0.000 1.145 83 T CB 0.617 69.325 68.868 -0.266 0.000 0.963 83 T HN 0.509 nan 8.240 nan 0.000 0.545 84 D N 1.483 121.862 120.400 -0.034 0.000 2.339 84 D HA 0.538 5.177 4.640 -0.001 0.000 0.241 84 D C 0.359 176.642 176.300 -0.029 0.000 1.183 84 D CA 0.236 54.234 54.000 -0.002 0.000 0.859 84 D CB -0.007 40.831 40.800 0.064 0.000 1.067 84 D HN 0.701 nan 8.370 nan 0.000 0.484 85 G N 2.401 111.173 108.800 -0.047 0.000 2.664 85 G HA2 0.403 4.362 3.960 -0.001 0.000 0.303 85 G HA3 0.403 4.362 3.960 -0.001 0.000 0.303 85 G C -1.205 173.671 174.900 -0.039 0.000 1.243 85 G CA -0.736 44.332 45.100 -0.053 0.000 0.826 85 G HN 0.409 nan 8.290 nan 0.000 0.498 86 I N 0.967 121.531 120.570 -0.010 0.000 2.378 86 I HA 0.435 4.605 4.170 -0.001 0.000 0.291 86 I C 0.466 176.512 176.117 -0.118 0.000 0.992 86 I CA -0.781 60.455 61.300 -0.107 0.000 1.154 86 I CB 1.868 39.762 38.000 -0.177 0.000 1.315 86 I HN 0.491 nan 8.210 nan 0.000 0.448 87 R N 5.490 125.887 120.500 -0.172 0.000 2.679 87 R HA 0.387 4.726 4.340 -0.001 0.000 0.268 87 R C -1.797 174.354 176.300 -0.248 0.000 1.044 87 R CA 0.811 56.852 56.100 -0.099 0.000 1.105 87 R CB 0.341 30.622 30.300 -0.032 0.000 0.989 87 R HN 0.431 nan 8.270 nan 0.000 0.447 88 F N 2.847 122.810 119.950 0.022 0.000 2.639 88 F HA 0.251 4.777 4.527 -0.001 0.000 0.320 88 F C -0.792 175.093 175.800 0.142 0.000 1.128 88 F CA -0.838 57.232 58.000 0.116 0.000 1.037 88 F CB 1.482 40.622 39.000 0.234 0.000 1.288 88 F HN 0.396 nan 8.300 nan 0.000 0.463 89 M N 4.367 124.137 119.600 0.283 0.000 2.146 89 M HA 0.386 4.865 4.480 -0.001 0.000 0.352 89 M C -0.422 175.951 176.300 0.123 0.000 1.343 89 M CA 0.076 55.473 55.300 0.161 0.000 1.115 89 M CB 0.651 33.280 32.600 0.049 0.000 1.657 89 M HN 0.609 nan 8.290 nan 0.000 0.471 90 M N 5.077 124.705 119.600 0.047 0.000 2.146 90 M HA 0.388 4.867 4.480 -0.001 0.000 0.357 90 M C -1.750 174.480 176.300 -0.116 0.000 1.261 90 M CA -0.123 55.058 55.300 -0.199 0.000 1.106 90 M CB 0.465 32.819 32.600 -0.410 0.000 1.612 90 M HN 0.645 nan 8.290 nan 0.000 0.470 91 F N 6.288 125.988 119.950 -0.417 0.000 2.562 91 F HA 0.562 5.088 4.527 -0.001 0.000 0.319 91 F C -2.310 173.269 175.800 -0.370 0.000 1.154 91 F CA -1.517 56.319 58.000 -0.273 0.000 0.931 91 F CB 0.982 39.903 39.000 -0.131 0.000 1.198 91 F HN 0.437 nan 8.300 nan 0.000 0.444 92 F N 4.115 123.993 119.950 -0.119 0.000 2.436 92 F HA 0.672 5.198 4.527 -0.001 0.000 0.340 92 F C 0.482 176.043 175.800 -0.398 0.000 1.113 92 F CA -0.430 57.422 58.000 -0.247 0.000 1.022 92 F CB 2.070 40.898 39.000 -0.287 0.000 1.128 92 F HN 0.577 nan 8.300 nan 0.000 0.466 93 T N 2.673 117.105 114.554 -0.202 0.000 2.739 93 T HA 0.462 4.811 4.350 -0.001 0.000 0.303 93 T C -1.448 173.192 174.700 -0.100 0.000 1.389 93 T CA -0.789 61.158 62.100 -0.255 0.000 1.001 93 T CB 1.500 69.924 68.868 -0.740 0.000 1.436 93 T HN 0.659 nan 8.240 nan 0.000 0.500 94 R N 1.268 121.707 120.500 -0.102 0.000 2.407 94 R HA 0.738 5.077 4.340 -0.001 0.000 0.303 94 R C -1.329 174.868 176.300 -0.171 0.000 0.981 94 R CA -0.592 55.426 56.100 -0.137 0.000 0.905 94 R CB 1.240 31.479 30.300 -0.102 0.000 1.099 94 R HN 0.489 nan 8.270 nan 0.000 0.459 95 V N 3.517 123.342 119.914 -0.149 0.000 2.525 95 V HA 0.381 4.500 4.120 -0.001 0.000 0.299 95 V C -0.318 175.734 176.094 -0.070 0.000 1.034 95 V CA -0.894 61.243 62.300 -0.271 0.000 0.863 95 V CB 1.222 32.899 31.823 -0.245 0.000 0.999 95 V HN 0.918 nan 8.190 nan 0.000 0.423 96 F N 2.973 122.938 119.950 0.025 0.000 3.093 96 F HA -0.170 4.356 4.527 -0.001 0.000 0.283 96 F C 1.681 177.481 175.800 0.000 0.000 0.848 96 F CA 1.770 59.787 58.000 0.028 0.000 1.059 96 F CB -1.686 37.350 39.000 0.060 0.000 1.191 96 F HN 1.285 nan 8.300 nan 0.000 0.514 97 G N -2.210 106.610 108.800 0.035 0.000 2.238 97 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.217 97 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.217 97 G C 0.104 174.838 174.900 -0.277 0.000 0.996 97 G CA -0.273 44.761 45.100 -0.111 0.000 0.632 97 G HN 0.318 nan 8.290 nan 0.000 0.503 98 F N 2.977 122.891 119.950 -0.061 0.000 2.424 98 F HA 0.472 4.998 4.527 -0.001 0.000 0.356 98 F C 1.102 176.758 175.800 -0.240 0.000 1.110 98 F CA -0.280 57.645 58.000 -0.126 0.000 1.161 98 F CB 1.050 40.004 39.000 -0.076 0.000 1.115 98 F HN -0.139 nan 8.300 nan 0.000 0.507 99 K N 3.633 123.882 120.400 -0.253 0.000 2.378 99 K HA 0.333 4.652 4.320 -0.001 0.000 0.288 99 K C -0.764 175.554 176.600 -0.470 0.000 1.057 99 K CA -0.139 55.753 56.287 -0.658 0.000 0.971 99 K CB 1.055 32.866 32.500 -1.149 0.000 0.975 99 K HN 0.331 nan 8.250 nan 0.000 0.475 100 V N 3.703 123.437 119.914 -0.301 0.000 2.656 100 V HA 0.166 4.285 4.120 -0.001 0.000 0.307 100 V C -0.972 175.144 176.094 0.036 0.000 1.051 100 V CA -0.906 61.338 62.300 -0.094 0.000 0.893 100 V CB 1.930 33.686 31.823 -0.112 0.000 0.999 100 V HN 0.939 nan 8.190 nan 0.000 0.426 101 C N 6.088 125.406 119.300 0.031 0.000 2.251 101 C HA 0.803 5.263 4.460 -0.001 0.000 0.323 101 C C 0.471 175.320 174.990 -0.236 0.000 1.241 101 C CA -0.172 58.757 59.018 -0.148 0.000 1.601 101 C CB -0.366 27.346 27.740 -0.047 0.000 2.251 101 C HN 1.009 nan 8.230 nan 0.000 0.488 102 T N 4.678 119.071 114.554 -0.268 0.000 2.856 102 T HA 0.663 5.013 4.350 -0.001 0.000 0.283 102 T C -0.463 174.176 174.700 -0.102 0.000 1.008 102 T CA -0.634 61.398 62.100 -0.115 0.000 0.997 102 T CB 1.312 70.188 68.868 0.012 0.000 0.992 102 T HN 0.855 nan 8.240 nan 0.000 0.454 103 I N 0.436 120.960 120.570 -0.076 0.000 2.377 103 I HA 0.716 4.885 4.170 -0.001 0.000 0.293 103 I C -1.081 175.162 176.117 0.210 0.000 0.987 103 I CA -1.416 59.848 61.300 -0.060 0.000 1.185 103 I CB 1.097 38.878 38.000 -0.365 0.000 1.341 103 I HN 0.603 nan 8.210 nan 0.000 0.455 104 I N 5.148 125.926 120.570 0.347 0.000 2.406 104 I HA 0.309 4.478 4.170 -0.001 0.000 0.290 104 I C 0.067 176.459 176.117 0.458 0.000 0.999 104 I CA -0.449 61.084 61.300 0.388 0.000 1.124 104 I CB 1.567 39.678 38.000 0.186 0.000 1.289 104 I HN 0.685 nan 8.210 nan 0.000 0.441 105 D N 4.620 125.271 120.400 0.418 0.000 2.360 105 D HA 0.068 4.707 4.640 -0.001 0.000 0.242 105 D C 1.195 177.507 176.300 0.020 0.000 1.184 105 D CA -0.305 53.734 54.000 0.065 0.000 0.930 105 D CB 1.155 42.063 40.800 0.180 0.000 1.161 105 D HN 0.608 nan 8.370 nan 0.000 0.447 106 R N 1.287 121.745 120.500 -0.071 0.000 2.241 106 R HA -0.043 4.296 4.340 -0.001 0.000 0.224 106 R C 1.113 177.406 176.300 -0.011 0.000 1.101 106 R CA 1.388 57.464 56.100 -0.040 0.000 0.995 106 R CB -0.122 30.140 30.300 -0.063 0.000 0.870 106 R HN 0.193 nan 8.270 nan 0.000 0.463 107 A N 0.794 123.615 122.820 0.001 0.000 2.423 107 A HA 0.353 4.672 4.320 -0.001 0.000 0.246 107 A C 0.384 177.981 177.584 0.022 0.000 1.278 107 A CA -0.335 51.708 52.037 0.009 0.000 0.903 107 A CB 0.180 19.186 19.000 0.010 0.000 0.997 107 A HN 0.325 nan 8.150 nan 0.000 0.510 108 M N -0.226 119.394 119.600 0.034 0.000 2.537 108 M HA -0.123 4.356 4.480 -0.001 0.000 0.205 108 M C -0.176 176.151 176.300 0.045 0.000 0.450 108 M CA 0.892 56.216 55.300 0.040 0.000 0.553 108 M CB -3.353 29.261 32.600 0.024 0.000 2.046 108 M HN 0.286 nan 8.290 nan 0.000 0.797 109 T N 0.372 114.972 114.554 0.075 0.000 2.845 109 T HA 0.630 4.979 4.350 -0.001 0.000 0.288 109 T C 0.533 175.283 174.700 0.084 0.000 0.980 109 T CA -0.534 61.589 62.100 0.039 0.000 1.071 109 T CB 2.004 70.921 68.868 0.082 0.000 0.941 109 T HN 0.172 nan 8.240 nan 0.000 0.487 110 V N 4.362 124.240 119.914 -0.060 0.000 2.409 110 V HA 0.465 4.584 4.120 -0.001 0.000 0.291 110 V C -1.285 174.796 176.094 -0.023 0.000 1.020 110 V CA -0.907 61.419 62.300 0.044 0.000 0.848 110 V CB 0.757 32.602 31.823 0.037 0.000 0.990 110 V HN 0.776 nan 8.190 nan 0.000 0.430 111 Y N 3.786 124.098 120.300 0.019 0.000 2.409 111 Y HA 0.600 5.149 4.550 -0.001 0.000 0.343 111 Y C -0.181 175.666 175.900 -0.088 0.000 0.973 111 Y CA -1.492 56.590 58.100 -0.029 0.000 1.064 111 Y CB 1.518 39.944 38.460 -0.057 0.000 1.207 111 Y HN 0.360 nan 8.280 nan 0.000 0.452 112 L N 4.290 125.559 121.223 0.077 0.000 2.534 112 L HA 0.084 4.423 4.340 -0.001 0.000 0.271 112 L C -0.348 176.447 176.870 -0.125 0.000 1.178 112 L CA 0.279 55.088 54.840 -0.052 0.000 0.907 112 L CB -0.197 41.803 42.059 -0.098 0.000 1.164 112 L HN 0.517 nan 8.230 nan 0.000 0.482 113 L N 8.134 129.231 121.223 -0.211 0.000 2.433 113 L HA 0.603 4.943 4.340 -0.001 0.000 0.256 113 L C -2.456 174.143 176.870 -0.451 0.000 1.063 113 L CA -1.229 53.395 54.840 -0.360 0.000 0.922 113 L CB 1.244 43.072 42.059 -0.385 0.000 1.238 113 L HN 0.363 nan 8.230 nan 0.000 0.466 114 P HA 0.517 nan 4.420 nan 0.000 0.287 114 P C -1.394 175.716 177.300 -0.317 0.000 1.279 114 P CA -0.413 62.565 63.100 -0.204 0.000 0.867 114 P CB 1.652 33.265 31.700 -0.145 0.000 1.127 115 F N -0.455 119.560 119.950 0.109 0.000 2.601 115 F HA 0.400 4.927 4.527 -0.001 0.000 0.309 115 F C 1.699 177.630 175.800 0.218 0.000 1.089 115 F CA -0.810 57.300 58.000 0.184 0.000 0.940 115 F CB 2.066 41.231 39.000 0.275 0.000 1.273 115 F HN 0.241 nan 8.300 nan 0.000 0.450 116 K N 0.781 121.407 120.400 0.378 0.000 1.969 116 K HA -0.126 4.193 4.320 -0.001 0.000 0.216 116 K C 0.628 177.403 176.600 0.291 0.000 1.048 116 K CA 1.821 58.260 56.287 0.253 0.000 0.948 116 K CB -0.106 32.489 32.500 0.159 0.000 0.726 116 K HN 0.520 nan 8.250 nan 0.000 0.442 117 N N 1.513 120.401 118.700 0.313 0.000 2.509 117 N HA 0.038 4.777 4.740 -0.001 0.000 0.239 117 N C -0.736 175.041 175.510 0.445 0.000 1.215 117 N CA 0.290 53.496 53.050 0.260 0.000 0.882 117 N CB 0.025 38.488 38.487 -0.040 0.000 1.189 117 N HN 0.184 nan 8.380 nan 0.000 0.490 118 I N 1.988 122.780 120.570 0.370 0.000 2.322 118 I HA 0.215 4.385 4.170 -0.001 0.000 0.292 118 I C -1.973 174.147 176.117 0.005 0.000 1.060 118 I CA -2.533 58.844 61.300 0.128 0.000 1.309 118 I CB 0.501 38.506 38.000 0.009 0.000 1.415 118 I HN -0.236 nan 8.210 nan 0.000 0.492 119 P HA 0.153 nan 4.420 nan 0.000 0.263 119 P C 0.815 178.024 177.300 -0.152 0.000 1.195 119 P CA -0.148 62.917 63.100 -0.058 0.000 0.762 119 P CB 0.444 32.106 31.700 -0.064 0.000 0.799 120 R N 2.450 122.977 120.500 0.045 0.000 2.153 120 R HA -0.188 4.152 4.340 -0.001 0.000 0.252 120 R C 1.813 178.159 176.300 0.077 0.000 1.158 120 R CA 1.993 58.205 56.100 0.186 0.000 0.975 120 R CB -1.369 29.023 30.300 0.153 0.000 0.871 120 R HN 0.449 nan 8.270 nan 0.000 0.450 121 V N -0.865 119.026 119.914 -0.039 0.000 2.392 121 V HA -0.207 3.912 4.120 -0.001 0.000 0.249 121 V C 2.205 178.191 176.094 -0.181 0.000 1.059 121 V CA 1.541 63.800 62.300 -0.069 0.000 1.051 121 V CB -0.676 31.113 31.823 -0.058 0.000 0.658 121 V HN 0.146 nan 8.190 nan 0.000 0.455 122 L N -0.520 120.450 121.223 -0.421 0.000 2.079 122 L HA -0.110 4.229 4.340 -0.001 0.000 0.210 122 L C 2.569 179.129 176.870 -0.517 0.000 1.081 122 L CA 2.157 56.589 54.840 -0.680 0.000 0.752 122 L CB -1.516 39.755 42.059 -1.313 0.000 0.896 122 L HN 0.386 nan 8.230 nan 0.000 0.433 123 F N 0.228 120.089 119.950 -0.149 0.000 2.641 123 F HA -0.131 4.395 4.527 -0.001 0.000 0.298 123 F C 2.510 178.278 175.800 -0.054 0.000 1.146 123 F CA 0.326 58.291 58.000 -0.058 0.000 1.464 123 F CB -0.862 38.118 39.000 -0.033 0.000 1.101 123 F HN 0.255 nan 8.300 nan 0.000 0.585 124 Q N 0.064 119.905 119.800 0.069 0.000 2.291 124 Q HA 0.112 4.451 4.340 -0.001 0.000 0.205 124 Q C 0.924 176.960 176.000 0.060 0.000 0.970 124 Q CA 0.980 56.814 55.803 0.053 0.000 0.876 124 Q CB -0.057 28.694 28.738 0.022 0.000 0.935 124 Q HN 0.394 nan 8.270 nan 0.000 0.455 125 G N 0.225 109.059 108.800 0.056 0.000 2.299 125 G HA2 0.028 3.988 3.960 -0.001 0.000 0.219 125 G HA3 0.028 3.988 3.960 -0.001 0.000 0.219 125 G C -1.013 173.945 174.900 0.097 0.000 2.786 125 G CA -0.759 44.418 45.100 0.127 0.000 1.025 125 G HN -0.006 nan 8.290 nan 0.000 0.582 126 S N 0.732 116.489 115.700 0.096 0.000 2.502 126 S HA 0.790 5.259 4.470 -0.001 0.000 0.304 126 S C -0.122 174.512 174.600 0.057 0.000 1.097 126 S CA -0.603 57.547 58.200 -0.083 0.000 1.045 126 S CB 1.793 64.662 63.200 -0.550 0.000 1.019 126 S HN 0.522 nan 8.310 nan 0.000 0.481 127 I N 4.014 124.592 120.570 0.013 0.000 2.468 127 I HA 0.434 4.603 4.170 -0.001 0.000 0.284 127 I C -1.475 174.799 176.117 0.262 0.000 1.038 127 I CA -0.391 60.955 61.300 0.077 0.000 1.083 127 I CB 0.942 38.971 38.000 0.048 0.000 1.223 127 I HN 0.433 nan 8.210 nan 0.000 0.443 128 F N 3.503 123.550 119.950 0.161 0.000 2.556 128 F HA 0.524 5.051 4.527 -0.001 0.000 0.327 128 F C 0.174 176.021 175.800 0.079 0.000 1.059 128 F CA -1.451 56.624 58.000 0.125 0.000 0.953 128 F CB 1.137 40.223 39.000 0.144 0.000 1.227 128 F HN 0.276 nan 8.300 nan 0.000 0.478 129 D N 0.015 120.553 120.400 0.231 0.000 2.502 129 D HA 0.604 5.244 4.640 -0.001 0.000 0.249 129 D C -0.323 175.737 176.300 -0.399 0.000 1.092 129 D CA 0.052 54.062 54.000 0.017 0.000 0.839 129 D CB 1.966 42.829 40.800 0.105 0.000 1.264 129 D HN 0.751 nan 8.370 nan 0.000 0.511 130 G N 2.075 110.490 108.800 -0.642 0.000 2.619 130 G HA2 0.436 4.396 3.960 -0.001 0.000 0.305 130 G HA3 0.436 4.396 3.960 -0.001 0.000 0.305 130 G C -1.510 172.746 174.900 -1.073 0.000 1.330 130 G CA -0.574 43.866 45.100 -1.100 0.000 0.789 130 G HN 0.356 nan 8.290 nan 0.000 0.487 131 E N -0.744 118.815 120.200 -1.070 0.000 2.222 131 E HA 0.617 4.966 4.350 -0.001 0.000 0.267 131 E C -1.157 174.874 176.600 -0.948 0.000 0.884 131 E CA -0.668 55.335 56.400 -0.662 0.000 0.764 131 E CB 1.908 31.499 29.700 -0.183 0.000 1.169 131 E HN 0.461 nan 8.360 nan 0.000 0.413 132 L N 5.342 126.317 121.223 -0.413 0.000 2.326 132 L HA 0.609 4.949 4.340 -0.001 0.000 0.278 132 L C -0.765 176.071 176.870 -0.057 0.000 1.092 132 L CA -0.031 54.741 54.840 -0.114 0.000 0.810 132 L CB 0.014 42.260 42.059 0.311 0.000 1.153 132 L HN 0.911 nan 8.230 nan 0.000 0.439 133 C N 1.710 120.975 119.300 -0.059 0.000 3.266 133 C HA 0.734 5.194 4.460 -0.001 0.000 0.369 133 C C -0.751 174.062 174.990 -0.296 0.000 1.580 133 C CA -1.111 57.820 59.018 -0.145 0.000 1.165 133 C CB 1.051 28.699 27.740 -0.153 0.000 1.835 133 C HN 0.541 nan 8.230 nan 0.000 0.433 134 V N 1.646 121.396 119.914 -0.272 0.000 2.448 134 V HA 0.484 4.603 4.120 -0.001 0.000 0.295 134 V C -0.845 175.232 176.094 -0.028 0.000 1.025 134 V CA 0.440 62.500 62.300 -0.400 0.000 0.859 134 V CB 1.544 33.086 31.823 -0.469 0.000 0.988 134 V HN 0.944 nan 8.190 nan 0.000 0.431 135 D N 4.124 124.534 120.400 0.016 0.000 2.365 135 D HA 0.274 4.913 4.640 -0.001 0.000 0.237 135 D C 1.152 177.450 176.300 -0.003 0.000 1.190 135 D CA -0.045 53.982 54.000 0.045 0.000 0.867 135 D CB 0.900 41.725 40.800 0.041 0.000 1.050 135 D HN 0.450 nan 8.370 nan 0.000 0.491 136 I N 3.088 123.641 120.570 -0.028 0.000 2.143 136 I HA -0.378 3.791 4.170 -0.001 0.000 0.245 136 I C 2.095 178.191 176.117 -0.035 0.000 1.068 136 I CA 0.989 62.266 61.300 -0.039 0.000 1.326 136 I CB -0.060 37.868 38.000 -0.120 0.000 1.028 136 I HN 0.350 nan 8.210 nan 0.000 0.412 137 V N 0.410 120.288 119.914 -0.061 0.000 2.216 137 V HA -0.280 3.839 4.120 -0.001 0.000 0.243 137 V C 2.262 178.351 176.094 -0.007 0.000 1.044 137 V CA 2.125 64.400 62.300 -0.041 0.000 0.995 137 V CB -0.632 31.153 31.823 -0.063 0.000 0.633 137 V HN 0.347 nan 8.190 nan 0.000 0.446 138 E N -0.488 119.715 120.200 0.006 0.000 2.333 138 E HA -0.108 4.241 4.350 -0.001 0.000 0.198 138 E C 0.906 177.535 176.600 0.048 0.000 1.007 138 E CA 0.338 56.758 56.400 0.034 0.000 0.845 138 E CB -0.212 29.520 29.700 0.055 0.000 0.766 138 E HN 0.487 nan 8.360 nan 0.000 0.507 139 K N -0.402 120.024 120.400 0.043 0.000 3.117 139 K HA -0.205 4.114 4.320 -0.001 0.000 0.269 139 K C -0.797 175.864 176.600 0.102 0.000 1.098 139 K CA 0.704 57.026 56.287 0.058 0.000 0.785 139 K CB -1.051 31.483 32.500 0.058 0.000 1.242 139 K HN 0.029 nan 8.250 nan 0.000 0.491 140 K N -0.592 119.875 120.400 0.110 0.000 2.350 140 K HA 0.510 4.830 4.320 -0.001 0.000 0.241 140 K C -0.364 176.374 176.600 0.230 0.000 0.994 140 K CA -1.015 55.392 56.287 0.200 0.000 0.839 140 K CB 0.915 33.516 32.500 0.168 0.000 1.244 140 K HN -0.143 nan 8.250 nan 0.000 0.443 141 F N 0.866 120.870 119.950 0.089 0.000 2.371 141 F HA 0.492 5.019 4.527 -0.001 0.000 0.329 141 F C 0.463 176.348 175.800 0.142 0.000 1.107 141 F CA -0.070 57.992 58.000 0.103 0.000 1.137 141 F CB 1.486 40.529 39.000 0.072 0.000 1.214 141 F HN 0.503 nan 8.300 nan 0.000 0.536 142 A N 2.327 125.340 122.820 0.322 0.000 2.556 142 A HA 0.733 5.052 4.320 -0.001 0.000 0.294 142 A C -2.155 175.582 177.584 0.254 0.000 1.091 142 A CA -0.521 51.690 52.037 0.289 0.000 0.704 142 A CB 1.133 20.299 19.000 0.276 0.000 1.300 142 A HN 0.536 nan 8.150 nan 0.000 0.406 143 F N 1.791 121.814 119.950 0.122 0.000 2.499 143 F HA 0.560 5.086 4.527 -0.001 0.000 0.333 143 F C -0.696 175.089 175.800 -0.024 0.000 1.138 143 F CA -0.604 57.426 58.000 0.050 0.000 0.945 143 F CB 1.823 40.871 39.000 0.080 0.000 1.181 143 F HN 0.345 nan 8.300 nan 0.000 0.435 144 V N 7.381 127.170 119.914 -0.208 0.000 2.406 144 V HA 0.256 4.375 4.120 -0.001 0.000 0.272 144 V C 0.053 176.094 176.094 -0.088 0.000 1.043 144 V CA -0.594 61.625 62.300 -0.134 0.000 0.915 144 V CB 1.231 32.888 31.823 -0.276 0.000 0.988 144 V HN 0.549 nan 8.190 nan 0.000 0.466 145 L N 5.764 126.988 121.223 0.001 0.000 2.281 145 L HA 0.327 4.666 4.340 -0.001 0.000 0.285 145 L C 0.588 177.540 176.870 0.136 0.000 1.074 145 L CA -0.101 54.772 54.840 0.056 0.000 0.817 145 L CB 0.602 42.667 42.059 0.010 0.000 1.168 145 L HN 0.548 nan 8.230 nan 0.000 0.434 146 F N 0.235 120.236 119.950 0.085 0.000 2.188 146 F HA 0.170 4.696 4.527 -0.001 0.000 0.289 146 F C 1.037 176.953 175.800 0.194 0.000 1.082 146 F CA 0.149 58.239 58.000 0.151 0.000 1.282 146 F CB -0.221 38.945 39.000 0.277 0.000 1.060 146 F HN 0.450 nan 8.300 nan 0.000 0.493 147 D N -1.968 118.626 120.400 0.323 0.000 2.825 147 D HA 0.640 5.280 4.640 -0.001 0.000 0.327 147 D C -1.656 174.728 176.300 0.140 0.000 1.277 147 D CA -0.340 53.770 54.000 0.184 0.000 0.950 147 D CB 1.814 42.755 40.800 0.235 0.000 1.438 147 D HN 0.114 nan 8.370 nan 0.000 0.526 148 A N -0.365 122.540 122.820 0.140 0.000 2.594 148 A HA 0.572 4.891 4.320 -0.001 0.000 0.296 148 A C -0.655 177.067 177.584 0.230 0.000 1.061 148 A CA -0.297 51.873 52.037 0.221 0.000 0.689 148 A CB 1.211 20.241 19.000 0.050 0.000 1.280 148 A HN 0.281 nan 8.150 nan 0.000 0.406 149 V N 0.584 120.665 119.914 0.279 0.000 3.250 149 V HA 0.238 4.357 4.120 -0.001 0.000 0.240 149 V C 0.034 176.242 176.094 0.190 0.000 1.275 149 V CA 0.707 63.135 62.300 0.212 0.000 1.206 149 V CB 0.995 32.950 31.823 0.220 0.000 0.976 149 V HN 0.705 nan 8.190 nan 0.000 0.467 150 V N 0.730 120.770 119.914 0.211 0.000 2.686 150 V HA 0.548 4.667 4.120 -0.001 0.000 0.306 150 V C -0.963 175.260 176.094 0.215 0.000 1.065 150 V CA -0.572 61.829 62.300 0.170 0.000 0.894 150 V CB 2.318 34.215 31.823 0.124 0.000 1.004 150 V HN 0.021 nan 8.190 nan 0.000 0.424 151 V N 2.966 122.995 119.914 0.192 0.000 2.409 151 V HA 0.381 4.500 4.120 -0.001 0.000 0.291 151 V C 0.562 176.704 176.094 0.081 0.000 1.020 151 V CA -0.359 62.063 62.300 0.203 0.000 0.848 151 V CB 1.362 33.321 31.823 0.227 0.000 0.990 151 V HN 1.093 nan 8.190 nan 0.000 0.430 152 S N 4.050 119.755 115.700 0.009 0.000 3.549 152 S HA -0.224 4.246 4.470 -0.001 0.000 0.366 152 S C 1.474 176.086 174.600 0.020 0.000 1.012 152 S CA 1.445 59.634 58.200 -0.019 0.000 1.141 152 S CB -1.361 61.819 63.200 -0.033 0.000 0.910 152 S HN 2.102 nan 8.310 nan 0.000 0.471 153 G N -1.810 107.016 108.800 0.045 0.000 2.299 153 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.237 153 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.237 153 G C 0.109 175.041 174.900 0.054 0.000 1.027 153 G CA -0.191 44.939 45.100 0.051 0.000 0.619 153 G HN 1.316 nan 8.290 nan 0.000 0.513 154 V N 3.170 123.117 119.914 0.056 0.000 2.397 154 V HA 0.394 4.513 4.120 -0.001 0.000 0.262 154 V C 0.847 176.985 176.094 0.074 0.000 1.047 154 V CA 0.626 62.961 62.300 0.058 0.000 1.003 154 V CB 0.802 32.659 31.823 0.056 0.000 1.037 154 V HN 0.334 nan 8.190 nan 0.000 0.480 155 T N 5.188 119.781 114.554 0.065 0.000 2.750 155 T HA 0.137 4.486 4.350 -0.001 0.000 0.286 155 T C 0.935 175.675 174.700 0.068 0.000 0.911 155 T CA -0.083 62.061 62.100 0.073 0.000 1.130 155 T CB 0.917 69.822 68.868 0.061 0.000 0.873 155 T HN 0.425 nan 8.240 nan 0.000 0.536 156 V N 2.976 122.941 119.914 0.084 0.000 3.621 156 V HA -0.047 4.073 4.120 -0.001 0.000 0.285 156 V C 2.254 178.383 176.094 0.059 0.000 1.346 156 V CA 0.568 62.911 62.300 0.072 0.000 1.104 156 V CB -0.315 31.563 31.823 0.092 0.000 0.913 156 V HN 0.979 nan 8.190 nan 0.000 0.432 157 S N 0.685 116.421 115.700 0.059 0.000 2.392 157 S HA -0.309 4.160 4.470 -0.001 0.000 0.232 157 S C 1.696 176.293 174.600 -0.006 0.000 1.041 157 S CA 1.380 59.600 58.200 0.033 0.000 1.026 157 S CB -0.310 62.892 63.200 0.004 0.000 0.845 157 S HN 0.582 nan 8.310 nan 0.000 0.465 158 Q N 0.324 120.120 119.800 -0.006 0.000 2.425 158 Q HA 0.362 4.701 4.340 -0.001 0.000 0.204 158 Q C 1.169 177.165 176.000 -0.007 0.000 0.933 158 Q CA 0.016 55.808 55.803 -0.018 0.000 0.939 158 Q CB -0.420 28.307 28.738 -0.019 0.000 1.044 158 Q HN 0.631 nan 8.270 nan 0.000 0.513 159 M N 1.124 120.729 119.600 0.008 0.000 1.656 159 M HA -0.139 4.341 4.480 -0.001 0.000 0.096 159 M C 0.240 176.543 176.300 0.004 0.000 1.056 159 M CA 0.861 56.169 55.300 0.013 0.000 0.425 159 M CB 0.044 32.661 32.600 0.029 0.000 0.727 159 M HN 0.071 nan 8.290 nan 0.000 0.228 160 D N -0.948 119.459 120.400 0.012 0.000 2.384 160 D HA 0.315 4.955 4.640 -0.001 0.000 0.250 160 D C 0.455 176.754 176.300 -0.001 0.000 1.029 160 D CA -0.769 53.230 54.000 -0.001 0.000 0.990 160 D CB 0.782 41.586 40.800 0.006 0.000 1.175 160 D HN 0.380 nan 8.370 nan 0.000 0.532 161 L N 1.021 122.221 121.223 -0.039 0.000 1.997 161 L HA -0.195 4.144 4.340 -0.001 0.000 0.216 161 L C 2.180 179.047 176.870 -0.005 0.000 1.074 161 L CA 2.705 57.497 54.840 -0.080 0.000 0.763 161 L CB -0.954 40.988 42.059 -0.194 0.000 0.890 161 L HN 0.702 nan 8.230 nan 0.000 0.434 162 A N -1.932 120.920 122.820 0.054 0.000 1.969 162 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 162 A C 2.331 180.009 177.584 0.156 0.000 1.169 162 A CA 1.760 53.881 52.037 0.139 0.000 0.635 162 A CB -0.803 18.345 19.000 0.247 0.000 0.810 162 A HN 0.566 nan 8.150 nan 0.000 0.445 163 S N -0.019 115.763 115.700 0.137 0.000 2.353 163 S HA -0.206 4.263 4.470 -0.001 0.000 0.222 163 S C 2.074 176.733 174.600 0.098 0.000 1.035 163 S CA 1.578 59.860 58.200 0.135 0.000 1.025 163 S CB -0.343 62.905 63.200 0.080 0.000 0.902 163 S HN 0.665 nan 8.310 nan 0.000 0.440 164 R N 0.262 120.799 120.500 0.062 0.000 2.082 164 R HA -0.075 4.264 4.340 -0.001 0.000 0.234 164 R C 2.138 178.459 176.300 0.034 0.000 1.136 164 R CA 1.547 57.677 56.100 0.049 0.000 0.935 164 R CB -0.700 29.623 30.300 0.037 0.000 0.842 164 R HN 0.331 nan 8.270 nan 0.000 0.430 165 F N 1.448 121.264 119.950 -0.222 0.000 2.065 165 F HA -0.223 4.303 4.527 -0.001 0.000 0.298 165 F C 1.926 177.383 175.800 -0.571 0.000 1.112 165 F CA 1.305 59.072 58.000 -0.389 0.000 1.212 165 F CB -0.750 37.967 39.000 -0.471 0.000 0.975 165 F HN -0.131 nan 8.300 nan 0.000 0.476 166 F N 0.540 120.445 119.950 -0.075 0.000 2.171 166 F HA -0.064 4.462 4.527 -0.001 0.000 0.300 166 F C 2.666 178.394 175.800 -0.120 0.000 1.090 166 F CA 1.234 59.111 58.000 -0.204 0.000 1.293 166 F CB -1.616 37.274 39.000 -0.183 0.000 1.013 166 F HN 0.063 nan 8.300 nan 0.000 0.486 167 A N 0.021 122.870 122.820 0.049 0.000 1.915 167 A HA -0.333 3.986 4.320 -0.001 0.000 0.220 167 A C 2.290 179.859 177.584 -0.025 0.000 1.198 167 A CA 2.402 54.460 52.037 0.035 0.000 0.647 167 A CB -0.956 18.075 19.000 0.052 0.000 0.825 167 A HN 0.456 nan 8.150 nan 0.000 0.456 168 M N -0.989 118.534 119.600 -0.128 0.000 2.098 168 M HA -0.114 4.366 4.480 -0.001 0.000 0.262 168 M C 2.075 178.262 176.300 -0.188 0.000 1.072 168 M CA 1.873 56.984 55.300 -0.316 0.000 1.133 168 M CB -0.176 32.123 32.600 -0.502 0.000 1.344 168 M HN 0.269 nan 8.290 nan 0.000 0.414 169 K N 0.100 120.362 120.400 -0.229 0.000 2.059 169 K HA -0.207 4.112 4.320 -0.001 0.000 0.212 169 K C 1.992 178.514 176.600 -0.131 0.000 1.050 169 K CA 1.897 57.988 56.287 -0.326 0.000 0.927 169 K CB -0.372 31.902 32.500 -0.378 0.000 0.714 169 K HN 0.509 nan 8.250 nan 0.000 0.447 170 R N 0.478 120.948 120.500 -0.050 0.000 2.153 170 R HA -0.027 4.312 4.340 -0.001 0.000 0.218 170 R C 2.586 178.886 176.300 -0.000 0.000 1.072 170 R CA 1.129 57.221 56.100 -0.014 0.000 0.990 170 R CB -0.207 30.093 30.300 0.001 0.000 0.889 170 R HN 0.286 nan 8.270 nan 0.000 0.452 171 S N 1.599 117.299 115.700 0.001 0.000 2.359 171 S HA -0.125 4.344 4.470 -0.001 0.000 0.224 171 S C 1.827 176.428 174.600 0.001 0.000 1.035 171 S CA 1.065 59.268 58.200 0.005 0.000 1.018 171 S CB -0.421 62.805 63.200 0.045 0.000 0.876 171 S HN 0.239 nan 8.310 nan 0.000 0.448 172 L N 1.173 122.413 121.223 0.030 0.000 2.627 172 L HA 0.300 4.640 4.340 -0.001 0.000 0.232 172 L C 2.215 179.188 176.870 0.171 0.000 1.150 172 L CA 0.073 54.959 54.840 0.077 0.000 0.917 172 L CB -0.256 41.832 42.059 0.048 0.000 1.104 172 L HN 0.263 nan 8.230 nan 0.000 0.445 173 K N 1.279 121.735 120.400 0.094 0.000 2.032 173 K HA -0.227 4.092 4.320 -0.001 0.000 0.209 173 K C 1.801 178.463 176.600 0.105 0.000 1.048 173 K CA 1.698 58.032 56.287 0.079 0.000 0.927 173 K CB 0.086 32.603 32.500 0.029 0.000 0.712 173 K HN 0.062 nan 8.250 nan 0.000 0.441 174 E N -0.699 119.559 120.200 0.097 0.000 2.502 174 E HA 0.089 4.438 4.350 -0.001 0.000 0.194 174 E C -0.506 176.144 176.600 0.084 0.000 1.062 174 E CA -0.139 56.304 56.400 0.072 0.000 0.867 174 E CB -0.143 29.585 29.700 0.046 0.000 0.888 174 E HN 0.316 nan 8.360 nan 0.000 0.510 175 F N 2.175 122.131 119.950 0.011 0.000 2.484 175 F HA 0.153 4.680 4.527 -0.001 0.000 0.360 175 F C 0.064 175.883 175.800 0.031 0.000 1.101 175 F CA -0.357 57.649 58.000 0.009 0.000 1.251 175 F CB 0.407 39.400 39.000 -0.012 0.000 1.132 175 F HN -0.238 nan 8.300 nan 0.000 0.570 176 K N 4.783 124.635 120.400 -0.912 0.000 2.371 176 K HA 0.420 4.740 4.320 -0.001 0.000 0.251 176 K C -1.087 174.945 176.600 -0.947 0.000 0.934 176 K CA -1.064 54.781 56.287 -0.736 0.000 0.798 176 K CB 1.157 33.482 32.500 -0.292 0.000 1.204 176 K HN 0.471 nan 8.250 nan 0.000 0.427 177 N N 1.612 119.984 118.700 -0.547 0.000 2.458 177 N HA 0.068 4.807 4.740 -0.001 0.000 0.258 177 N C -0.487 174.989 175.510 -0.057 0.000 1.219 177 N CA -0.026 52.938 53.050 -0.143 0.000 0.902 177 N CB 1.115 39.657 38.487 0.091 0.000 1.076 177 N HN 0.531 nan 8.380 nan 0.000 0.455 178 V N 0.957 120.886 119.914 0.025 0.000 2.735 178 V HA 0.406 4.525 4.120 -0.001 0.000 0.310 178 V C -1.943 174.187 176.094 0.061 0.000 1.061 178 V CA -1.915 60.401 62.300 0.028 0.000 0.913 178 V CB 2.076 33.913 31.823 0.024 0.000 1.005 178 V HN 0.344 nan 8.190 nan 0.000 0.428 179 P HA -0.195 nan 4.420 nan 0.000 0.218 179 P C 1.140 178.472 177.300 0.054 0.000 1.152 179 P CA 1.914 65.046 63.100 0.054 0.000 0.857 179 P CB 0.237 31.960 31.700 0.039 0.000 0.787 180 E N -1.174 119.053 120.200 0.046 0.000 2.274 180 E HA -0.060 4.289 4.350 -0.001 0.000 0.194 180 E C 0.550 177.166 176.600 0.027 0.000 0.996 180 E CA 0.523 56.941 56.400 0.031 0.000 0.840 180 E CB -0.783 28.933 29.700 0.026 0.000 0.772 180 E HN 0.325 nan 8.360 nan 0.000 0.491 181 D N 0.798 121.239 120.400 0.068 0.000 2.449 181 D HA -0.049 4.590 4.640 -0.001 0.000 0.236 181 D C -1.207 175.101 176.300 0.013 0.000 1.149 181 D CA -1.113 52.934 54.000 0.079 0.000 0.878 181 D CB 0.642 41.600 40.800 0.264 0.000 1.198 181 D HN 0.015 nan 8.370 nan 0.000 0.446 182 P HA 0.020 nan 4.420 nan 0.000 0.222 182 P C -0.511 176.756 177.300 -0.055 0.000 1.153 182 P CA 0.525 63.517 63.100 -0.180 0.000 0.798 182 P CB 0.648 32.123 31.700 -0.376 0.000 0.796 183 A N -0.133 122.731 122.820 0.075 0.000 2.491 183 A HA 0.511 4.831 4.320 -0.001 0.000 0.293 183 A C -0.546 177.291 177.584 0.421 0.000 1.047 183 A CA -0.676 51.520 52.037 0.264 0.000 0.735 183 A CB 0.446 19.610 19.000 0.273 0.000 1.281 183 A HN -0.058 nan 8.150 nan 0.000 0.398 184 I N 3.307 124.085 120.570 0.346 0.000 2.587 184 I HA 0.045 4.214 4.170 -0.001 0.000 0.284 184 I C 0.130 176.436 176.117 0.314 0.000 1.134 184 I CA 0.181 61.674 61.300 0.322 0.000 1.410 184 I CB 0.381 38.527 38.000 0.244 0.000 1.392 184 I HN 0.505 nan 8.210 nan 0.000 0.545 185 L N 7.805 129.186 121.223 0.262 0.000 2.426 185 L HA 0.353 4.693 4.340 -0.001 0.000 0.271 185 L C 0.488 177.361 176.870 0.005 0.000 1.169 185 L CA 0.084 54.973 54.840 0.082 0.000 0.836 185 L CB 0.304 42.268 42.059 -0.158 0.000 1.112 185 L HN 0.664 nan 8.230 nan 0.000 0.465 186 R N 2.167 122.600 120.500 -0.110 0.000 2.831 186 R HA 0.518 4.857 4.340 -0.001 0.000 0.266 186 R C -1.731 174.332 176.300 -0.394 0.000 1.051 186 R CA -0.963 55.055 56.100 -0.137 0.000 0.943 186 R CB 2.080 32.462 30.300 0.137 0.000 1.228 186 R HN 0.296 nan 8.270 nan 0.000 0.467 187 Y N 0.154 120.570 120.300 0.194 0.000 2.485 187 Y HA 0.370 4.919 4.550 -0.001 0.000 0.345 187 Y C 0.105 176.063 175.900 0.096 0.000 0.998 187 Y CA -0.922 57.287 58.100 0.181 0.000 1.059 187 Y CB 1.571 40.244 38.460 0.356 0.000 1.234 187 Y HN 0.242 nan 8.280 nan 0.000 0.461 188 K N 1.683 122.116 120.400 0.054 0.000 2.312 188 K HA 0.127 4.446 4.320 -0.001 0.000 0.287 188 K C -0.516 175.964 176.600 -0.199 0.000 1.062 188 K CA -0.331 55.842 56.287 -0.191 0.000 0.934 188 K CB 0.497 32.699 32.500 -0.496 0.000 1.027 188 K HN 0.559 nan 8.250 nan 0.000 0.478 189 E N 4.473 124.662 120.200 -0.018 0.000 1.944 189 E HA 0.025 4.374 4.350 -0.001 0.000 0.272 189 E C -1.387 175.193 176.600 -0.033 0.000 1.195 189 E CA -0.030 56.388 56.400 0.029 0.000 0.926 189 E CB 0.134 29.760 29.700 -0.125 0.000 1.051 189 E HN 0.383 nan 8.360 nan 0.000 0.404 190 W N 6.407 127.710 121.300 0.004 0.000 2.416 190 W HA 0.214 4.873 4.660 -0.001 0.000 0.318 190 W C -0.123 176.401 176.519 0.007 0.000 1.150 190 W CA -0.838 56.500 57.345 -0.012 0.000 1.392 190 W CB 0.432 29.845 29.460 -0.078 0.000 1.311 190 W HN 0.346 nan 8.180 nan 0.000 0.436 191 I N 6.876 127.578 120.570 0.219 0.000 2.662 191 I HA 0.197 4.366 4.170 -0.001 0.000 0.291 191 I C -1.680 174.496 176.117 0.099 0.000 1.046 191 I CA -3.164 58.199 61.300 0.104 0.000 1.361 191 I CB 0.596 38.654 38.000 0.097 0.000 1.429 191 I HN 0.107 nan 8.210 nan 0.000 0.558 192 P HA 0.196 nan 4.420 nan 0.000 0.285 192 P C 0.996 178.377 177.300 0.134 0.000 1.259 192 P CA -0.484 62.639 63.100 0.038 0.000 0.794 192 P CB 1.520 33.193 31.700 -0.045 0.000 0.940 193 L N 2.563 123.841 121.223 0.091 0.000 2.043 193 L HA -0.181 4.158 4.340 -0.001 0.000 0.212 193 L C 1.880 178.776 176.870 0.042 0.000 1.075 193 L CA 1.698 56.523 54.840 -0.026 0.000 0.752 193 L CB -0.363 41.538 42.059 -0.262 0.000 0.891 193 L HN 0.499 nan 8.230 nan 0.000 0.432 194 E N -0.806 119.497 120.200 0.171 0.000 2.357 194 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 194 E C -0.150 176.531 176.600 0.134 0.000 1.177 194 E CA 0.512 57.028 56.400 0.193 0.000 0.998 194 E CB -0.511 29.294 29.700 0.174 0.000 1.106 194 E HN 0.647 nan 8.360 nan 0.000 0.470 195 H N 0.794 119.899 119.070 0.060 0.000 2.591 195 H HA 0.153 4.709 4.556 -0.001 0.000 0.241 195 H C -1.683 173.679 175.328 0.056 0.000 1.292 195 H CA -1.674 54.409 56.048 0.058 0.000 1.022 195 H CB 0.976 30.772 29.762 0.056 0.000 1.875 195 H HN 0.117 nan 8.280 nan 0.000 0.570 196 P HA -0.255 nan 4.420 nan 0.000 0.221 196 P C 1.476 178.823 177.300 0.079 0.000 1.160 196 P CA 1.779 64.931 63.100 0.087 0.000 0.933 196 P CB 0.004 31.747 31.700 0.072 0.000 0.793 197 T N -0.164 114.431 114.554 0.068 0.000 2.881 197 T HA -0.081 4.268 4.350 -0.001 0.000 0.270 197 T C 1.893 176.640 174.700 0.078 0.000 1.068 197 T CA 0.867 63.003 62.100 0.060 0.000 1.131 197 T CB -0.467 68.428 68.868 0.044 0.000 0.871 197 T HN -0.019 nan 8.240 nan 0.000 0.479 198 I N 1.093 121.728 120.570 0.109 0.000 2.202 198 I HA -0.049 4.120 4.170 -0.001 0.000 0.242 198 I C 2.297 178.495 176.117 0.135 0.000 1.091 198 I CA 0.985 62.359 61.300 0.123 0.000 1.368 198 I CB -1.176 36.921 38.000 0.162 0.000 1.058 198 I HN 0.287 nan 8.210 nan 0.000 0.410 199 I N 0.611 121.262 120.570 0.134 0.000 2.099 199 I HA -0.333 3.836 4.170 -0.001 0.000 0.239 199 I C 2.592 178.768 176.117 0.099 0.000 1.066 199 I CA 1.471 62.851 61.300 0.134 0.000 1.324 199 I CB -0.593 37.467 38.000 0.099 0.000 1.037 199 I HN 0.167 nan 8.210 nan 0.000 0.401 200 K N 0.460 120.899 120.400 0.066 0.000 2.059 200 K HA -0.303 4.017 4.320 -0.001 0.000 0.212 200 K C 1.827 178.450 176.600 0.038 0.000 1.050 200 K CA 2.541 58.850 56.287 0.038 0.000 0.927 200 K CB -0.416 32.102 32.500 0.030 0.000 0.714 200 K HN 0.344 nan 8.250 nan 0.000 0.447 201 D N -0.436 120.001 120.400 0.062 0.000 2.097 201 D HA -0.188 4.451 4.640 -0.001 0.000 0.197 201 D C 2.015 178.372 176.300 0.094 0.000 0.984 201 D CA 1.181 55.219 54.000 0.063 0.000 0.826 201 D CB 0.019 40.859 40.800 0.067 0.000 0.973 201 D HN 0.219 nan 8.370 nan 0.000 0.460 202 H N 0.376 119.459 119.070 0.021 0.000 2.321 202 H HA -0.131 4.424 4.556 -0.001 0.000 0.295 202 H C 2.019 177.351 175.328 0.006 0.000 1.102 202 H CA 1.627 57.685 56.048 0.018 0.000 1.266 202 H CB -0.604 29.171 29.762 0.023 0.000 1.363 202 H HN 0.200 nan 8.280 nan 0.000 0.492 203 L N 0.198 121.335 121.223 -0.143 0.000 1.970 203 L HA -0.225 4.114 4.340 -0.001 0.000 0.212 203 L C 2.627 179.424 176.870 -0.122 0.000 1.071 203 L CA 1.988 56.712 54.840 -0.194 0.000 0.751 203 L CB -0.519 41.479 42.059 -0.102 0.000 0.889 203 L HN 0.288 nan 8.230 nan 0.000 0.432 204 K N -0.100 120.267 120.400 -0.055 0.000 2.281 204 K HA -0.191 4.129 4.320 -0.001 0.000 0.203 204 K C 2.102 178.680 176.600 -0.038 0.000 1.046 204 K CA 1.110 57.374 56.287 -0.039 0.000 0.938 204 K CB -0.023 32.467 32.500 -0.016 0.000 0.737 204 K HN 0.304 nan 8.250 nan 0.000 0.458 205 K N 0.363 120.750 120.400 -0.022 0.000 2.007 205 K HA -0.052 4.267 4.320 -0.001 0.000 0.206 205 K C 2.207 178.771 176.600 -0.060 0.000 1.047 205 K CA 1.058 57.338 56.287 -0.011 0.000 0.937 205 K CB -0.093 32.446 32.500 0.064 0.000 0.718 205 K HN 0.070 nan 8.250 nan 0.000 0.438 206 A N 1.903 124.659 122.820 -0.107 0.000 1.933 206 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 206 A C 1.720 179.260 177.584 -0.074 0.000 1.175 206 A CA 1.545 53.527 52.037 -0.092 0.000 0.628 206 A CB -0.605 18.296 19.000 -0.165 0.000 0.814 206 A HN 0.335 nan 8.150 nan 0.000 0.444 207 N N 0.126 118.773 118.700 -0.088 0.000 2.364 207 N HA -0.106 4.633 4.740 -0.001 0.000 0.183 207 N C 1.745 177.185 175.510 -0.118 0.000 1.022 207 N CA 1.030 54.029 53.050 -0.084 0.000 0.883 207 N CB -0.179 38.263 38.487 -0.076 0.000 0.965 207 N HN 0.520 nan 8.380 nan 0.000 0.438 208 A N 0.478 123.228 122.820 -0.118 0.000 2.119 208 A HA 0.022 4.342 4.320 -0.001 0.000 0.217 208 A C 1.896 179.375 177.584 -0.176 0.000 1.153 208 A CA 0.725 52.688 52.037 -0.125 0.000 0.692 208 A CB -0.079 18.864 19.000 -0.095 0.000 0.799 208 A HN 0.216 nan 8.150 nan 0.000 0.458 209 I N -3.528 116.889 120.570 -0.255 0.000 3.971 209 I HA 0.203 4.373 4.170 -0.001 0.000 0.303 209 I C -0.165 175.712 176.117 -0.399 0.000 1.233 209 I CA 0.050 61.108 61.300 -0.402 0.000 1.346 209 I CB 0.344 37.957 38.000 -0.645 0.000 1.273 209 I HN 0.190 nan 8.210 nan 0.000 0.448 210 Y N -0.518 119.696 120.300 -0.142 0.000 2.605 210 Y HA 0.493 5.043 4.550 -0.001 0.000 0.343 210 Y C -0.322 175.442 175.900 -0.226 0.000 1.036 210 Y CA -1.287 56.727 58.100 -0.143 0.000 1.065 210 Y CB 0.513 38.924 38.460 -0.082 0.000 1.288 210 Y HN -0.108 nan 8.280 nan 0.000 0.481 211 H N -0.062 119.079 119.070 0.118 0.000 2.610 211 H HA 0.499 5.055 4.556 -0.001 0.000 0.336 211 H C 0.090 175.424 175.328 0.009 0.000 1.087 211 H CA -0.054 56.016 56.048 0.036 0.000 1.405 211 H CB 0.915 30.681 29.762 0.007 0.000 1.460 211 H HN 0.687 nan 8.280 nan 0.000 0.538 212 T N -1.187 113.419 114.554 0.086 0.000 2.926 212 T HA 0.352 4.701 4.350 -0.001 0.000 0.289 212 T C -0.137 174.571 174.700 0.014 0.000 1.054 212 T CA -0.955 61.152 62.100 0.012 0.000 1.015 212 T CB 2.023 70.875 68.868 -0.026 0.000 1.167 212 T HN 0.534 nan 8.240 nan 0.000 0.526 213 D N -1.003 119.374 120.400 -0.038 0.000 2.940 213 D HA 0.460 5.099 4.640 -0.001 0.000 0.366 213 D C 0.723 176.967 176.300 -0.093 0.000 1.446 213 D CA 0.885 54.845 54.000 -0.066 0.000 0.780 213 D CB -0.202 40.535 40.800 -0.106 0.000 1.206 213 D HN 1.234 nan 8.370 nan 0.000 0.454 214 G N -0.051 108.707 108.800 -0.070 0.000 2.482 214 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.214 214 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.214 214 G C -0.946 173.906 174.900 -0.080 0.000 1.271 214 G CA -0.357 44.704 45.100 -0.064 0.000 0.944 214 G HN 0.273 nan 8.290 nan 0.000 0.568 215 L N 0.317 121.503 121.223 -0.061 0.000 2.330 215 L HA 0.738 5.077 4.340 -0.001 0.000 0.271 215 L C 0.048 176.884 176.870 -0.056 0.000 1.013 215 L CA -1.204 53.599 54.840 -0.062 0.000 0.816 215 L CB 1.649 43.692 42.059 -0.027 0.000 1.287 215 L HN 0.453 nan 8.230 nan 0.000 0.435 216 I N 2.907 123.436 120.570 -0.070 0.000 2.474 216 I HA 0.447 4.616 4.170 -0.001 0.000 0.294 216 I C -0.273 175.898 176.117 0.089 0.000 1.005 216 I CA -0.391 60.894 61.300 -0.026 0.000 1.113 216 I CB 2.014 39.941 38.000 -0.121 0.000 1.289 216 I HN 0.465 nan 8.210 nan 0.000 0.436 217 I N 6.559 127.200 120.570 0.118 0.000 2.448 217 I HA 0.398 4.567 4.170 -0.001 0.000 0.281 217 I C -0.391 175.760 176.117 0.057 0.000 1.027 217 I CA -0.220 61.145 61.300 0.109 0.000 1.111 217 I CB 1.714 39.739 38.000 0.040 0.000 1.236 217 I HN 0.459 nan 8.210 nan 0.000 0.452 218 M N 4.561 124.204 119.600 0.073 0.000 2.456 218 M HA 0.414 4.894 4.480 -0.001 0.000 0.324 218 M C 0.057 176.443 176.300 0.144 0.000 1.124 218 M CA -0.315 54.956 55.300 -0.047 0.000 0.959 218 M CB 2.170 34.572 32.600 -0.331 0.000 1.692 218 M HN 0.513 nan 8.290 nan 0.000 0.444 219 S N 1.774 117.639 115.700 0.275 0.000 2.558 219 S HA 0.040 4.509 4.470 -0.001 0.000 0.291 219 S C 0.791 175.419 174.600 0.045 0.000 1.306 219 S CA -0.310 58.101 58.200 0.352 0.000 1.056 219 S CB 0.748 64.070 63.200 0.205 0.000 0.836 219 S HN 0.663 nan 8.310 nan 0.000 0.504 220 V N 3.643 123.555 119.914 -0.002 0.000 3.041 220 V HA -0.002 4.117 4.120 -0.001 0.000 0.260 220 V C 1.576 177.637 176.094 -0.056 0.000 1.105 220 V CA 2.040 64.305 62.300 -0.057 0.000 1.125 220 V CB -0.339 31.462 31.823 -0.037 0.000 0.730 220 V HN 1.001 nan 8.190 nan 0.000 0.479 221 D N -2.295 118.079 120.400 -0.043 0.000 2.448 221 D HA 0.030 4.670 4.640 -0.001 0.000 0.256 221 D C 0.547 176.832 176.300 -0.026 0.000 1.108 221 D CA -0.204 53.776 54.000 -0.034 0.000 0.848 221 D CB 0.259 41.036 40.800 -0.038 0.000 1.281 221 D HN 0.404 nan 8.370 nan 0.000 0.509 222 E N 2.904 123.093 120.200 -0.019 0.000 2.383 222 E HA 0.188 4.537 4.350 -0.001 0.000 0.264 222 E C -2.057 174.522 176.600 -0.036 0.000 1.050 222 E CA -1.386 55.003 56.400 -0.018 0.000 0.896 222 E CB 0.895 30.594 29.700 -0.001 0.000 0.982 222 E HN 0.214 nan 8.360 nan 0.000 0.424 223 P HA 0.003 nan 4.420 nan 0.000 0.274 223 P C -0.276 176.980 177.300 -0.073 0.000 1.246 223 P CA -0.304 62.764 63.100 -0.053 0.000 0.795 223 P CB 0.553 32.217 31.700 -0.059 0.000 1.006 224 V N 1.862 121.731 119.914 -0.075 0.000 2.694 224 V HA -0.061 4.058 4.120 -0.001 0.000 0.306 224 V C 0.875 176.860 176.094 -0.181 0.000 1.054 224 V CA 0.571 62.823 62.300 -0.079 0.000 1.161 224 V CB -0.630 31.184 31.823 -0.015 0.000 0.916 224 V HN 0.308 nan 8.190 nan 0.000 0.490 225 I N 5.115 125.619 120.570 -0.110 0.000 2.339 225 I HA 0.335 4.505 4.170 -0.001 0.000 0.290 225 I C -0.535 175.569 176.117 -0.022 0.000 0.994 225 I CA -0.789 60.438 61.300 -0.120 0.000 1.191 225 I CB 1.149 39.106 38.000 -0.072 0.000 1.343 225 I HN 0.459 nan 8.210 nan 0.000 0.458 226 Y N 4.612 124.874 120.300 -0.064 0.000 2.434 226 Y HA 0.649 5.199 4.550 -0.001 0.000 0.341 226 Y C 0.988 176.811 175.900 -0.129 0.000 0.965 226 Y CA -0.685 57.363 58.100 -0.086 0.000 1.205 226 Y CB 0.906 39.310 38.460 -0.093 0.000 1.121 226 Y HN 0.857 nan 8.280 nan 0.000 0.507 227 G N 2.309 111.130 108.800 0.036 0.000 2.306 227 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.262 227 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.262 227 G C -1.115 173.716 174.900 -0.115 0.000 1.263 227 G CA -1.374 43.691 45.100 -0.059 0.000 1.088 227 G HN 0.517 nan 8.290 nan 0.000 0.489 228 R N 0.879 121.271 120.500 -0.180 0.000 2.404 228 R HA 0.419 4.758 4.340 -0.001 0.000 0.315 228 R C -0.094 175.968 176.300 -0.396 0.000 1.032 228 R CA 0.098 55.984 56.100 -0.358 0.000 0.992 228 R CB 0.085 30.112 30.300 -0.456 0.000 0.959 228 R HN 0.548 nan 8.270 nan 0.000 0.428 229 N N 5.173 123.634 118.700 -0.397 0.000 2.707 229 N HA 0.074 4.813 4.740 -0.001 0.000 0.235 229 N C -0.322 174.947 175.510 -0.402 0.000 1.028 229 N CA -0.422 52.451 53.050 -0.295 0.000 0.906 229 N CB 0.204 38.567 38.487 -0.207 0.000 1.131 229 N HN 0.525 nan 8.380 nan 0.000 0.509 230 F N 1.420 121.263 119.950 -0.179 0.000 2.529 230 F HA -0.037 4.489 4.527 -0.001 0.000 0.297 230 F C 1.576 177.122 175.800 -0.424 0.000 1.114 230 F CA 0.619 58.485 58.000 -0.223 0.000 1.467 230 F CB -0.088 38.847 39.000 -0.109 0.000 1.096 230 F HN 0.451 nan 8.300 nan 0.000 0.586 231 N N 0.085 118.597 118.700 -0.314 0.000 2.282 231 N HA 0.167 4.906 4.740 -0.001 0.000 0.240 231 N C -0.777 174.302 175.510 -0.718 0.000 1.182 231 N CA 0.051 52.794 53.050 -0.512 0.000 0.874 231 N CB 0.262 38.730 38.487 -0.032 0.000 1.126 231 N HN 0.089 nan 8.380 nan 0.000 0.516 232 L N 1.166 121.924 121.223 -0.776 0.000 2.325 232 L HA 0.518 4.857 4.340 -0.001 0.000 0.281 232 L C -1.132 175.320 176.870 -0.696 0.000 1.004 232 L CA -0.688 53.813 54.840 -0.566 0.000 0.823 232 L CB 0.620 42.498 42.059 -0.302 0.000 1.236 232 L HN -0.075 nan 8.230 nan 0.000 0.415 233 F N 3.849 123.710 119.950 -0.148 0.000 2.432 233 F HA 0.496 5.022 4.527 -0.001 0.000 0.329 233 F C 0.223 175.966 175.800 -0.095 0.000 1.076 233 F CA -0.538 57.391 58.000 -0.119 0.000 1.018 233 F CB 1.485 40.398 39.000 -0.144 0.000 1.201 233 F HN 0.313 nan 8.300 nan 0.000 0.489 234 K N 1.524 121.974 120.400 0.084 0.000 2.375 234 K HA 0.846 5.165 4.320 -0.001 0.000 0.249 234 K C -2.031 174.602 176.600 0.055 0.000 0.942 234 K CA -1.057 55.244 56.287 0.024 0.000 0.806 234 K CB 2.616 35.090 32.500 -0.042 0.000 1.227 234 K HN 0.537 nan 8.250 nan 0.000 0.430 235 L N 1.200 122.437 121.223 0.023 0.000 2.516 235 L HA 0.482 4.822 4.340 -0.001 0.000 0.267 235 L C -1.770 175.098 176.870 -0.003 0.000 0.957 235 L CA -0.238 54.623 54.840 0.036 0.000 0.860 235 L CB 1.886 43.972 42.059 0.045 0.000 1.265 235 L HN 0.860 nan 8.230 nan 0.000 0.403 236 K N 5.804 126.213 120.400 0.015 0.000 2.565 236 K HA 0.606 4.926 4.320 -0.001 0.000 0.249 236 K C -2.739 173.863 176.600 0.004 0.000 0.958 236 K CA -1.650 54.618 56.287 -0.031 0.000 0.806 236 K CB 2.294 34.767 32.500 -0.044 0.000 1.194 236 K HN 0.360 nan 8.250 nan 0.000 0.434 237 P HA -0.003 nan 4.420 nan 0.000 0.260 237 P C -0.122 177.177 177.300 -0.003 0.000 1.185 237 P CA 0.180 63.273 63.100 -0.012 0.000 0.763 237 P CB 0.610 32.311 31.700 0.001 0.000 0.776 238 G N 2.039 110.799 108.800 -0.067 0.000 3.717 238 G HA2 0.187 4.146 3.960 -0.001 0.000 0.258 238 G HA3 0.187 4.146 3.960 -0.001 0.000 0.258 238 G C 0.434 175.261 174.900 -0.122 0.000 1.088 238 G CA -0.247 44.720 45.100 -0.221 0.000 1.737 238 G HN 0.433 nan 8.290 nan 0.000 0.648 239 T N -2.154 112.416 114.554 0.026 0.000 3.091 239 T HA 0.176 4.526 4.350 -0.001 0.000 0.277 239 T C 0.580 175.396 174.700 0.193 0.000 0.996 239 T CA -0.185 61.960 62.100 0.075 0.000 0.897 239 T CB 0.045 68.954 68.868 0.069 0.000 1.109 239 T HN 0.537 nan 8.240 nan 0.000 0.534 240 H N 1.126 120.277 119.070 0.135 0.000 2.534 240 H HA 0.322 4.878 4.556 -0.001 0.000 0.250 240 H C -0.677 174.832 175.328 0.302 0.000 1.256 240 H CA -0.494 55.654 56.048 0.168 0.000 1.000 240 H CB -0.033 29.802 29.762 0.121 0.000 1.801 240 H HN 0.355 nan 8.280 nan 0.000 0.569 241 H N 1.411 120.591 119.070 0.185 0.000 2.727 241 H HA 0.239 4.794 4.556 -0.001 0.000 0.330 241 H C -0.506 174.941 175.328 0.199 0.000 0.986 241 H CA -0.602 55.535 56.048 0.148 0.000 1.251 241 H CB 1.757 31.568 29.762 0.083 0.000 1.493 241 H HN 0.507 nan 8.280 nan 0.000 0.515 242 T N 1.649 116.363 114.554 0.265 0.000 2.901 242 T HA 0.606 4.955 4.350 -0.001 0.000 0.293 242 T C -0.569 174.253 174.700 0.203 0.000 1.084 242 T CA -0.816 61.462 62.100 0.297 0.000 1.008 242 T CB 2.106 71.080 68.868 0.176 0.000 1.170 242 T HN 0.240 nan 8.240 nan 0.000 0.509 243 I N 0.718 121.376 120.570 0.147 0.000 2.969 243 I HA 0.460 4.629 4.170 -0.001 0.000 0.307 243 I C -1.353 174.592 176.117 -0.286 0.000 1.149 243 I CA -0.768 60.388 61.300 -0.240 0.000 1.008 243 I CB 2.475 40.076 38.000 -0.665 0.000 1.232 243 I HN 0.763 nan 8.210 nan 0.000 0.435 244 D N 4.186 124.356 120.400 -0.383 0.000 2.414 244 D HA 0.479 5.118 4.640 -0.001 0.000 0.232 244 D C -0.530 175.559 176.300 -0.352 0.000 1.070 244 D CA 0.048 53.912 54.000 -0.226 0.000 0.839 244 D CB 1.044 41.750 40.800 -0.157 0.000 1.079 244 D HN 0.047 nan 8.370 nan 0.000 0.521 245 F N 0.837 120.662 119.950 -0.209 0.000 2.410 245 F HA 0.489 5.015 4.527 -0.001 0.000 0.324 245 F C 0.774 176.478 175.800 -0.159 0.000 1.093 245 F CA -1.012 56.847 58.000 -0.234 0.000 1.028 245 F CB 1.209 40.018 39.000 -0.318 0.000 1.309 245 F HN 0.117 nan 8.300 nan 0.000 0.499 246 I N 2.038 122.672 120.570 0.107 0.000 2.493 246 I HA 0.331 4.500 4.170 -0.001 0.000 0.298 246 I C -0.800 175.318 176.117 0.002 0.000 0.998 246 I CA -0.893 60.429 61.300 0.038 0.000 1.137 246 I CB 0.992 39.008 38.000 0.026 0.000 1.310 246 I HN 0.238 nan 8.210 nan 0.000 0.445 247 I N 8.027 128.592 120.570 -0.008 0.000 2.483 247 I HA 0.038 4.207 4.170 -0.001 0.000 0.291 247 I C 0.855 176.971 176.117 -0.002 0.000 1.112 247 I CA 0.618 61.901 61.300 -0.028 0.000 1.350 247 I CB 0.610 38.621 38.000 0.018 0.000 1.419 247 I HN 0.751 nan 8.210 nan 0.000 0.523 248 M N 3.255 122.844 119.600 -0.019 0.000 2.502 248 M HA 0.097 4.576 4.480 -0.001 0.000 0.243 248 M C 0.133 176.442 176.300 0.014 0.000 1.130 248 M CA 0.531 55.830 55.300 -0.001 0.000 1.055 248 M CB 0.244 32.837 32.600 -0.012 0.000 1.457 248 M HN 0.474 nan 8.290 nan 0.000 0.488 249 S N -0.788 114.929 115.700 0.028 0.000 2.535 249 S HA 0.200 4.669 4.470 -0.001 0.000 0.272 249 S C 0.318 174.977 174.600 0.099 0.000 1.149 249 S CA -0.750 57.481 58.200 0.052 0.000 0.888 249 S CB 1.947 65.173 63.200 0.043 0.000 1.110 249 S HN 0.204 nan 8.310 nan 0.000 0.463 250 E N 1.380 121.648 120.200 0.114 0.000 2.147 250 E HA -0.274 4.075 4.350 -0.001 0.000 0.199 250 E C 0.886 177.639 176.600 0.255 0.000 1.005 250 E CA 2.076 58.576 56.400 0.167 0.000 0.810 250 E CB -0.188 29.591 29.700 0.131 0.000 0.736 250 E HN 0.803 nan 8.360 nan 0.000 0.460 251 D N -1.297 119.227 120.400 0.206 0.000 2.378 251 D HA 0.009 4.649 4.640 -0.001 0.000 0.227 251 D C 1.056 177.460 176.300 0.173 0.000 1.012 251 D CA 0.713 54.826 54.000 0.188 0.000 0.905 251 D CB 0.182 41.059 40.800 0.128 0.000 0.895 251 D HN 0.205 nan 8.370 nan 0.000 0.532 252 G N -0.455 108.462 108.800 0.196 0.000 2.132 252 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.228 252 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.228 252 G C 0.210 175.055 174.900 -0.091 0.000 1.000 252 G CA 0.042 45.174 45.100 0.054 0.000 0.693 252 G HN 0.389 nan 8.290 nan 0.000 0.515 253 T N 1.605 116.130 114.554 -0.049 0.000 2.853 253 T HA 0.490 4.839 4.350 -0.001 0.000 0.298 253 T C 0.972 175.588 174.700 -0.139 0.000 0.978 253 T CA 0.736 62.784 62.100 -0.086 0.000 1.152 253 T CB 1.012 69.857 68.868 -0.038 0.000 0.914 253 T HN 0.881 nan 8.240 nan 0.000 0.539 254 I N -0.020 120.413 120.570 -0.229 0.000 2.603 254 I HA 0.930 5.100 4.170 -0.001 0.000 0.300 254 I C 0.312 176.304 176.117 -0.208 0.000 1.017 254 I CA -1.119 60.011 61.300 -0.283 0.000 1.098 254 I CB 2.073 39.715 38.000 -0.598 0.000 1.279 254 I HN 0.660 nan 8.210 nan 0.000 0.437 255 G N 4.860 113.622 108.800 -0.062 0.000 2.730 255 G HA2 0.760 4.719 3.960 -0.001 0.000 0.289 255 G HA3 0.760 4.719 3.960 -0.001 0.000 0.289 255 G C -1.284 173.665 174.900 0.081 0.000 1.341 255 G CA -0.610 44.484 45.100 -0.011 0.000 0.932 255 G HN 0.441 nan 8.290 nan 0.000 0.481 256 I N -0.313 120.253 120.570 -0.006 0.000 2.969 256 I HA 0.463 4.632 4.170 -0.001 0.000 0.307 256 I C -1.299 174.834 176.117 0.027 0.000 1.149 256 I CA -1.100 60.170 61.300 -0.050 0.000 1.008 256 I CB 2.163 40.057 38.000 -0.178 0.000 1.232 256 I HN 0.490 nan 8.210 nan 0.000 0.435 257 F N 4.276 124.179 119.950 -0.079 0.000 2.385 257 F HA 0.401 4.927 4.527 -0.001 0.000 0.336 257 F C 0.006 175.788 175.800 -0.030 0.000 1.100 257 F CA -0.117 57.854 58.000 -0.049 0.000 1.116 257 F CB 0.781 39.752 39.000 -0.050 0.000 1.166 257 F HN 0.343 nan 8.300 nan 0.000 0.511 258 D N 8.177 127.938 120.400 -1.064 0.000 2.471 258 D HA 0.255 4.894 4.640 -0.001 0.000 0.245 258 D C -2.167 173.554 176.300 -0.965 0.000 1.116 258 D CA -2.140 51.463 54.000 -0.662 0.000 0.853 258 D CB 2.465 43.036 40.800 -0.381 0.000 1.123 258 D HN 0.231 nan 8.370 nan 0.000 0.540 259 P HA -0.145 nan 4.420 nan 0.000 0.214 259 P C 1.041 178.271 177.300 -0.117 0.000 1.162 259 P CA 1.213 64.229 63.100 -0.141 0.000 0.874 259 P CB 0.114 31.918 31.700 0.172 0.000 0.784 260 N N -0.079 118.565 118.700 -0.093 0.000 2.364 260 N HA -0.105 4.634 4.740 -0.001 0.000 0.183 260 N C 1.744 177.207 175.510 -0.078 0.000 1.022 260 N CA 0.941 53.959 53.050 -0.055 0.000 0.883 260 N CB -0.958 37.508 38.487 -0.035 0.000 0.965 260 N HN 0.145 nan 8.380 nan 0.000 0.438 261 L N -1.161 119.974 121.223 -0.147 0.000 2.463 261 L HA 0.289 4.629 4.340 -0.001 0.000 0.219 261 L C 0.714 177.495 176.870 -0.149 0.000 1.088 261 L CA -0.190 54.571 54.840 -0.131 0.000 0.849 261 L CB 0.024 42.000 42.059 -0.138 0.000 1.012 261 L HN 0.111 nan 8.230 nan 0.000 0.468 262 R N -0.614 119.729 120.500 -0.261 0.000 3.892 262 R HA -0.129 4.210 4.340 -0.001 0.000 0.441 262 R C -0.058 176.160 176.300 -0.136 0.000 1.052 262 R CA 0.864 56.880 56.100 -0.140 0.000 1.190 262 R CB -2.014 28.317 30.300 0.052 0.000 1.808 262 R HN 0.371 nan 8.270 nan 0.000 0.538 263 K N 0.769 120.970 120.400 -0.332 0.000 2.303 263 K HA 0.414 4.734 4.320 -0.001 0.000 0.233 263 K C 0.112 176.596 176.600 -0.194 0.000 1.046 263 K CA -0.962 55.256 56.287 -0.114 0.000 0.895 263 K CB 0.751 33.202 32.500 -0.083 0.000 1.220 263 K HN -0.088 nan 8.250 nan 0.000 0.470 264 N N 0.683 119.406 118.700 0.038 0.000 2.456 264 N HA 0.265 5.005 4.740 -0.001 0.000 0.288 264 N C -1.076 174.418 175.510 -0.026 0.000 1.059 264 N CA -0.318 52.756 53.050 0.040 0.000 0.946 264 N CB 1.595 40.144 38.487 0.102 0.000 1.150 264 N HN 0.120 nan 8.380 nan 0.000 0.479 265 V N 3.385 123.269 119.914 -0.050 0.000 2.555 265 V HA 0.391 4.510 4.120 -0.001 0.000 0.302 265 V C -2.163 173.903 176.094 -0.047 0.000 1.038 265 V CA -1.988 60.280 62.300 -0.053 0.000 0.887 265 V CB 2.107 33.887 31.823 -0.071 0.000 0.991 265 V HN 0.499 nan 8.190 nan 0.000 0.434 266 P HA 0.133 nan 4.420 nan 0.000 0.268 266 P C 0.085 177.346 177.300 -0.065 0.000 1.204 266 P CA 0.489 63.557 63.100 -0.054 0.000 0.768 266 P CB 0.978 32.659 31.700 -0.032 0.000 0.842 267 V N 2.096 121.938 119.914 -0.119 0.000 3.432 267 V HA 0.471 4.590 4.120 -0.001 0.000 0.290 267 V C 0.316 176.349 176.094 -0.102 0.000 1.591 267 V CA 0.760 62.992 62.300 -0.114 0.000 1.069 267 V CB 0.429 32.088 31.823 -0.274 0.000 0.892 267 V HN 0.785 nan 8.190 nan 0.000 0.436 268 G N -0.142 108.553 108.800 -0.175 0.000 2.506 268 G HA2 0.487 4.446 3.960 -0.001 0.000 0.292 268 G HA3 0.487 4.446 3.960 -0.001 0.000 0.292 268 G C -2.017 172.789 174.900 -0.157 0.000 1.425 268 G CA -0.460 44.567 45.100 -0.121 0.000 0.788 268 G HN -0.094 nan 8.290 nan 0.000 0.490 269 K N 0.817 121.163 120.400 -0.090 0.000 2.507 269 K HA 0.503 4.822 4.320 -0.001 0.000 0.252 269 K C -0.442 176.113 176.600 -0.074 0.000 0.943 269 K CA -0.556 55.681 56.287 -0.083 0.000 0.808 269 K CB 1.678 34.162 32.500 -0.026 0.000 1.142 269 K HN 0.462 nan 8.250 nan 0.000 0.426 270 L N 1.398 122.547 121.223 -0.123 0.000 2.490 270 L HA 0.273 4.612 4.340 -0.001 0.000 0.245 270 L C 0.183 177.105 176.870 0.087 0.000 1.185 270 L CA -0.486 54.316 54.840 -0.063 0.000 0.813 270 L CB 0.544 42.422 42.059 -0.302 0.000 1.233 270 L HN 0.600 nan 8.230 nan 0.000 0.489 271 D N -0.681 119.827 120.400 0.180 0.000 2.256 271 D HA 0.545 5.184 4.640 -0.001 0.000 0.240 271 D C 0.205 176.517 176.300 0.020 0.000 1.062 271 D CA 1.000 55.055 54.000 0.092 0.000 0.832 271 D CB 1.394 42.199 40.800 0.008 0.000 1.135 271 D HN 0.695 nan 8.370 nan 0.000 0.484 272 G N 2.158 110.813 108.800 -0.242 0.000 2.545 272 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.211 272 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.211 272 G C -1.475 172.813 174.900 -1.019 0.000 1.167 272 G CA -0.633 43.961 45.100 -0.843 0.000 1.151 272 G HN 0.361 nan 8.290 nan 0.000 0.581 273 Y N 0.502 120.470 120.300 -0.552 0.000 2.331 273 Y HA 0.767 5.316 4.550 -0.001 0.000 0.326 273 Y C -0.514 175.086 175.900 -0.499 0.000 1.020 273 Y CA -1.221 56.680 58.100 -0.332 0.000 1.136 273 Y CB 1.491 39.822 38.460 -0.216 0.000 1.157 273 Y HN 0.630 nan 8.280 nan 0.000 0.444 274 Y N 0.217 120.575 120.300 0.097 0.000 2.553 274 Y HA 0.330 4.880 4.550 -0.001 0.000 0.347 274 Y C -0.084 175.855 175.900 0.064 0.000 1.019 274 Y CA -1.518 56.613 58.100 0.052 0.000 1.032 274 Y CB 1.684 40.167 38.460 0.038 0.000 1.284 274 Y HN 0.521 nan 8.280 nan 0.000 0.466 275 N N 2.168 121.008 118.700 0.233 0.000 2.420 275 N HA 0.058 4.797 4.740 -0.001 0.000 0.262 275 N C -0.580 175.003 175.510 0.121 0.000 1.144 275 N CA -0.369 52.766 53.050 0.143 0.000 0.952 275 N CB 0.506 39.058 38.487 0.108 0.000 1.081 275 N HN 0.579 nan 8.380 nan 0.000 0.480 276 K N 2.967 123.424 120.400 0.094 0.000 2.527 276 K HA 0.123 4.442 4.320 -0.001 0.000 0.278 276 K C 0.922 177.553 176.600 0.052 0.000 0.981 276 K CA 0.996 57.324 56.287 0.067 0.000 1.009 276 K CB 0.010 32.542 32.500 0.054 0.000 0.895 276 K HN 0.777 nan 8.250 nan 0.000 0.493 277 G N 2.121 110.946 108.800 0.041 0.000 2.155 277 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.257 277 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.257 277 G C -0.152 174.770 174.900 0.036 0.000 0.983 277 G CA 0.526 45.645 45.100 0.032 0.000 0.676 277 G HN 0.615 nan 8.290 nan 0.000 0.528 278 S N 0.154 115.886 115.700 0.053 0.000 2.592 278 S HA 0.622 5.091 4.470 -0.001 0.000 0.271 278 S C 0.567 175.192 174.600 0.041 0.000 1.326 278 S CA -0.446 57.790 58.200 0.060 0.000 1.024 278 S CB 1.229 64.491 63.200 0.104 0.000 0.921 278 S HN 0.251 nan 8.310 nan 0.000 0.527 279 I N 3.490 124.078 120.570 0.030 0.000 2.297 279 I HA 0.264 4.433 4.170 -0.001 0.000 0.291 279 I C 0.043 176.165 176.117 0.009 0.000 1.033 279 I CA -0.468 60.837 61.300 0.009 0.000 1.253 279 I CB 0.422 38.415 38.000 -0.012 0.000 1.396 279 I HN 0.400 nan 8.210 nan 0.000 0.476 280 V N 3.758 123.672 119.914 -0.000 0.000 2.555 280 V HA 0.554 4.673 4.120 -0.001 0.000 0.302 280 V C -0.103 175.933 176.094 -0.097 0.000 1.038 280 V CA -0.825 61.431 62.300 -0.072 0.000 0.887 280 V CB 2.050 33.835 31.823 -0.064 0.000 0.991 280 V HN 0.807 nan 8.190 nan 0.000 0.434 281 E N 3.124 123.217 120.200 -0.179 0.000 2.289 281 E HA 0.467 4.816 4.350 -0.001 0.000 0.278 281 E C -1.183 175.362 176.600 -0.091 0.000 1.032 281 E CA -0.376 55.966 56.400 -0.097 0.000 0.854 281 E CB 1.111 30.749 29.700 -0.103 0.000 1.046 281 E HN 0.955 nan 8.360 nan 0.000 0.409 282 C N 3.320 122.689 119.300 0.116 0.000 2.712 282 C HA 0.706 5.166 4.460 -0.001 0.000 0.308 282 C C 0.466 175.753 174.990 0.493 0.000 1.201 282 C CA -0.681 58.499 59.018 0.271 0.000 1.554 282 C CB 1.248 29.214 27.740 0.377 0.000 2.117 282 C HN 0.884 nan 8.230 nan 0.000 0.480 283 G N 0.269 109.332 108.800 0.438 0.000 2.462 283 G HA2 0.693 4.652 3.960 -0.001 0.000 0.319 283 G HA3 0.693 4.652 3.960 -0.001 0.000 0.319 283 G C -1.489 173.633 174.900 0.371 0.000 1.171 283 G CA -0.152 45.178 45.100 0.382 0.000 0.920 283 G HN 0.607 nan 8.290 nan 0.000 0.499 284 F N 0.393 120.231 119.950 -0.187 0.000 2.532 284 F HA 0.735 5.261 4.527 -0.001 0.000 0.321 284 F C 0.036 175.668 175.800 -0.280 0.000 1.089 284 F CA -0.348 57.315 58.000 -0.562 0.000 0.926 284 F CB 2.244 40.578 39.000 -1.110 0.000 1.168 284 F HN 0.769 nan 8.300 nan 0.000 0.459 285 A N 3.240 125.816 122.820 -0.408 0.000 2.594 285 A HA 0.475 4.794 4.320 -0.001 0.000 0.296 285 A C -1.386 175.908 177.584 -0.483 0.000 1.056 285 A CA -0.698 51.189 52.037 -0.251 0.000 0.693 285 A CB 0.735 19.663 19.000 -0.120 0.000 1.278 285 A HN 0.811 nan 8.150 nan 0.000 0.408 286 D N 0.949 121.191 120.400 -0.263 0.000 2.735 286 D HA -0.172 4.467 4.640 -0.001 0.000 0.235 286 D C 1.261 177.377 176.300 -0.306 0.000 1.175 286 D CA 2.731 56.603 54.000 -0.212 0.000 0.683 286 D CB -1.336 39.374 40.800 -0.149 0.000 1.008 286 D HN 2.285 nan 8.370 nan 0.000 0.416 287 G N -0.504 108.094 108.800 -0.337 0.000 2.302 287 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.263 287 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.263 287 G C 0.526 174.957 174.900 -0.782 0.000 0.995 287 G CA 1.514 46.423 45.100 -0.318 0.000 0.622 287 G HN 1.223 nan 8.290 nan 0.000 0.538 288 T N -2.936 110.942 114.554 -1.128 0.000 2.906 288 T HA 0.568 4.917 4.350 -0.001 0.000 0.295 288 T C -0.285 173.841 174.700 -0.956 0.000 1.061 288 T CA -0.792 60.805 62.100 -0.838 0.000 1.000 288 T CB 1.774 70.454 68.868 -0.313 0.000 1.103 288 T HN 0.410 nan 8.240 nan 0.000 0.486 289 W N 1.542 122.699 121.300 -0.238 0.000 2.202 289 W HA 0.556 5.216 4.660 -0.001 0.000 0.332 289 W C 0.611 177.105 176.519 -0.043 0.000 1.263 289 W CA -0.481 56.880 57.345 0.026 0.000 1.223 289 W CB 0.773 30.257 29.460 0.041 0.000 1.128 289 W HN 0.300 nan 8.180 nan 0.000 0.573 290 K N 2.577 123.157 120.400 0.301 0.000 2.422 290 K HA 0.178 4.497 4.320 -0.001 0.000 0.251 290 K C -1.287 175.464 176.600 0.251 0.000 0.933 290 K CA -1.504 54.908 56.287 0.209 0.000 0.798 290 K CB 1.665 34.246 32.500 0.136 0.000 1.238 290 K HN 0.436 nan 8.250 nan 0.000 0.428 291 Y N 2.421 122.794 120.300 0.121 0.000 2.712 291 Y HA -0.078 4.471 4.550 -0.001 0.000 0.333 291 Y C 0.929 176.904 175.900 0.125 0.000 1.225 291 Y CA 0.879 59.050 58.100 0.120 0.000 1.499 291 Y CB 0.287 38.849 38.460 0.170 0.000 1.288 291 Y HN 0.615 nan 8.280 nan 0.000 0.575 292 I N 2.790 123.173 120.570 -0.312 0.000 3.345 292 I HA 0.055 4.224 4.170 -0.001 0.000 0.258 292 I C -0.204 175.787 176.117 -0.211 0.000 1.134 292 I CA 0.111 61.347 61.300 -0.106 0.000 1.457 292 I CB 0.330 38.299 38.000 -0.052 0.000 1.425 292 I HN 0.664 nan 8.210 nan 0.000 0.461 293 Q N 0.065 119.564 119.800 -0.502 0.000 2.575 293 Q HA 0.546 4.885 4.340 -0.001 0.000 0.290 293 Q C -0.773 175.042 176.000 -0.310 0.000 0.963 293 Q CA -1.033 54.628 55.803 -0.236 0.000 0.783 293 Q CB 1.565 30.276 28.738 -0.046 0.000 1.467 293 Q HN 0.065 nan 8.270 nan 0.000 0.402 294 G N 0.555 109.355 108.800 0.000 0.000 2.504 294 G HA2 0.567 4.526 3.960 -0.001 0.000 0.288 294 G HA3 0.567 4.526 3.960 -0.001 0.000 0.288 294 G C -0.585 174.318 174.900 0.004 0.000 1.182 294 G CA -0.689 44.440 45.100 0.048 0.000 0.894 294 G HN 0.340 nan 8.290 nan 0.000 0.521 295 R N 1.123 121.626 120.500 0.005 0.000 2.585 295 R HA 0.214 4.554 4.340 -0.001 0.000 0.278 295 R C 0.981 177.285 176.300 0.006 0.000 1.663 295 R CA -0.419 55.678 56.100 -0.006 0.000 1.592 295 R CB 0.774 31.057 30.300 -0.028 0.000 1.200 295 R HN 0.518 nan 8.270 nan 0.000 0.611 296 S N 0.793 116.503 115.700 0.018 0.000 2.400 296 S HA -0.178 4.291 4.470 -0.001 0.000 0.232 296 S C 1.299 175.900 174.600 0.002 0.000 1.025 296 S CA 1.686 59.896 58.200 0.017 0.000 0.993 296 S CB -0.043 63.171 63.200 0.023 0.000 0.808 296 S HN 0.606 nan 8.310 nan 0.000 0.478 297 D N 0.675 121.073 120.400 -0.003 0.000 2.371 297 D HA -0.022 4.618 4.640 -0.001 0.000 0.234 297 D C 0.595 176.881 176.300 -0.023 0.000 1.049 297 D CA 0.530 54.523 54.000 -0.012 0.000 0.907 297 D CB 0.114 40.907 40.800 -0.011 0.000 0.891 297 D HN 0.165 nan 8.370 nan 0.000 0.531 298 K N 0.281 120.665 120.400 -0.025 0.000 2.312 298 K HA 0.247 4.566 4.320 -0.001 0.000 0.236 298 K C 0.729 177.305 176.600 -0.039 0.000 1.079 298 K CA -0.604 55.660 56.287 -0.039 0.000 0.900 298 K CB 1.105 33.576 32.500 -0.048 0.000 1.297 298 K HN 0.067 nan 8.250 nan 0.000 0.498 299 N N 0.054 118.721 118.700 -0.054 0.000 1.986 299 N HA -0.010 4.730 4.740 -0.001 0.000 0.227 299 N C -1.017 174.448 175.510 -0.075 0.000 1.387 299 N CA 0.068 53.085 53.050 -0.055 0.000 0.810 299 N CB 1.289 39.742 38.487 -0.057 0.000 1.140 299 N HN 0.447 nan 8.380 nan 0.000 0.504 300 Q N 1.109 120.858 119.800 -0.085 0.000 2.263 300 Q HA 0.591 4.931 4.340 -0.001 0.000 0.266 300 Q C -0.958 174.984 176.000 -0.096 0.000 1.002 300 Q CA -0.595 55.140 55.803 -0.114 0.000 0.790 300 Q CB 2.839 31.490 28.738 -0.145 0.000 1.272 300 Q HN 0.325 nan 8.270 nan 0.000 0.435 301 A N 2.846 125.615 122.820 -0.085 0.000 2.346 301 A HA 0.316 4.636 4.320 -0.001 0.000 0.255 301 A C 0.011 177.529 177.584 -0.111 0.000 1.113 301 A CA -0.337 51.639 52.037 -0.101 0.000 0.798 301 A CB 0.295 19.258 19.000 -0.062 0.000 1.073 301 A HN 0.749 nan 8.150 nan 0.000 0.502 302 N N 0.964 119.563 118.700 -0.168 0.000 2.483 302 N HA 0.192 4.931 4.740 -0.001 0.000 0.269 302 N C -0.463 175.024 175.510 -0.038 0.000 1.209 302 N CA -0.246 52.731 53.050 -0.122 0.000 0.969 302 N CB 0.504 38.884 38.487 -0.178 0.000 1.173 302 N HN 0.761 nan 8.380 nan 0.000 0.475 303 D N -0.433 119.987 120.400 0.033 0.000 2.354 303 D HA 0.064 4.703 4.640 -0.001 0.000 0.247 303 D C 0.946 177.291 176.300 0.075 0.000 1.138 303 D CA -0.466 53.611 54.000 0.129 0.000 0.958 303 D CB 1.416 42.325 40.800 0.182 0.000 1.144 303 D HN 0.393 nan 8.370 nan 0.000 0.458 304 R N -0.513 120.031 120.500 0.073 0.000 2.136 304 R HA -0.194 4.145 4.340 -0.001 0.000 0.242 304 R C 2.184 178.550 176.300 0.109 0.000 1.131 304 R CA 1.395 57.545 56.100 0.083 0.000 0.937 304 R CB -0.382 29.940 30.300 0.037 0.000 0.863 304 R HN 0.481 nan 8.270 nan 0.000 0.435 305 L N 0.224 121.491 121.223 0.072 0.000 1.991 305 L HA -0.287 4.052 4.340 -0.001 0.000 0.221 305 L C 2.451 179.352 176.870 0.053 0.000 1.079 305 L CA 2.524 57.398 54.840 0.058 0.000 0.778 305 L CB -1.827 40.265 42.059 0.054 0.000 0.893 305 L HN 0.393 nan 8.230 nan 0.000 0.437 306 T N -1.108 113.475 114.554 0.049 0.000 2.635 306 T HA -0.287 4.062 4.350 -0.001 0.000 0.267 306 T C 1.723 176.454 174.700 0.052 0.000 1.040 306 T CA 1.912 64.029 62.100 0.028 0.000 1.156 306 T CB -0.571 68.296 68.868 -0.001 0.000 0.863 306 T HN 0.340 nan 8.240 nan 0.000 0.430 307 Y N 2.096 122.355 120.300 -0.068 0.000 2.128 307 Y HA -0.163 4.386 4.550 -0.001 0.000 0.284 307 Y C 2.301 178.217 175.900 0.027 0.000 1.154 307 Y CA 1.450 59.517 58.100 -0.056 0.000 1.149 307 Y CB -0.512 37.903 38.460 -0.075 0.000 0.976 307 Y HN 0.339 nan 8.280 nan 0.000 0.505 308 E N -0.267 119.910 120.200 -0.038 0.000 2.038 308 E HA -0.247 4.103 4.350 -0.001 0.000 0.195 308 E C 2.175 178.706 176.600 -0.114 0.000 1.000 308 E CA 1.477 57.802 56.400 -0.125 0.000 0.803 308 E CB -0.174 29.512 29.700 -0.023 0.000 0.750 308 E HN 0.164 nan 8.360 nan 0.000 0.448 309 K N 0.324 120.699 120.400 -0.043 0.000 2.032 309 K HA -0.099 4.221 4.320 -0.001 0.000 0.209 309 K C 2.152 178.738 176.600 -0.023 0.000 1.048 309 K CA 1.625 57.899 56.287 -0.022 0.000 0.927 309 K CB -0.732 31.773 32.500 0.008 0.000 0.712 309 K HN 0.060 nan 8.250 nan 0.000 0.441 310 T N 1.197 115.741 114.554 -0.017 0.000 2.881 310 T HA -0.050 4.299 4.350 -0.001 0.000 0.270 310 T C 1.723 176.422 174.700 -0.002 0.000 1.068 310 T CA 0.888 63.016 62.100 0.046 0.000 1.131 310 T CB -0.074 68.859 68.868 0.109 0.000 0.871 310 T HN 0.067 nan 8.240 nan 0.000 0.479 311 L N 0.214 121.349 121.223 -0.148 0.000 2.023 311 L HA 0.047 4.386 4.340 -0.001 0.000 0.205 311 L C 2.483 179.248 176.870 -0.174 0.000 1.073 311 L CA 1.003 55.687 54.840 -0.260 0.000 0.745 311 L CB -0.587 41.243 42.059 -0.381 0.000 0.900 311 L HN 0.234 nan 8.230 nan 0.000 0.435 312 L N 0.280 121.432 121.223 -0.119 0.000 2.021 312 L HA -0.330 4.009 4.340 -0.001 0.000 0.215 312 L C 2.178 179.018 176.870 -0.049 0.000 1.074 312 L CA 2.049 56.844 54.840 -0.075 0.000 0.760 312 L CB -0.343 41.686 42.059 -0.051 0.000 0.889 312 L HN 0.378 nan 8.230 nan 0.000 0.433 313 N N -0.427 118.270 118.700 -0.006 0.000 2.120 313 N HA -0.200 4.539 4.740 -0.001 0.000 0.188 313 N C 1.821 177.307 175.510 -0.040 0.000 1.024 313 N CA 1.505 54.583 53.050 0.047 0.000 0.852 313 N CB -0.167 38.451 38.487 0.218 0.000 1.003 313 N HN 0.350 nan 8.380 nan 0.000 0.424 314 I N 0.900 121.410 120.570 -0.100 0.000 2.546 314 I HA -0.185 3.984 4.170 -0.001 0.000 0.255 314 I C 2.471 178.489 176.117 -0.164 0.000 1.163 314 I CA 0.739 61.912 61.300 -0.212 0.000 1.457 314 I CB -0.112 37.705 38.000 -0.304 0.000 1.092 314 I HN 0.244 nan 8.210 nan 0.000 0.434 315 E N 1.568 121.686 120.200 -0.137 0.000 2.017 315 E HA -0.265 4.084 4.350 -0.001 0.000 0.193 315 E C 1.947 178.515 176.600 -0.053 0.000 0.997 315 E CA 1.562 57.910 56.400 -0.085 0.000 0.804 315 E CB -0.013 29.642 29.700 -0.074 0.000 0.757 315 E HN 0.473 nan 8.360 nan 0.000 0.448 316 E N 0.306 120.480 120.200 -0.044 0.000 2.204 316 E HA -0.185 4.164 4.350 -0.001 0.000 0.195 316 E C 0.520 177.116 176.600 -0.006 0.000 0.990 316 E CA 0.559 56.950 56.400 -0.015 0.000 0.821 316 E CB -0.192 29.505 29.700 -0.005 0.000 0.750 316 E HN 0.260 nan 8.360 nan 0.000 0.477 317 N N 0.934 119.614 118.700 -0.033 0.000 2.699 317 N HA -0.215 4.524 4.740 -0.001 0.000 0.256 317 N C -0.886 174.627 175.510 0.006 0.000 0.993 317 N CA 0.340 53.369 53.050 -0.035 0.000 0.759 317 N CB -1.414 37.052 38.487 -0.035 0.000 0.906 317 N HN 0.180 nan 8.380 nan 0.000 0.541 318 I N 0.441 121.032 120.570 0.035 0.000 2.710 318 I HA -0.030 4.140 4.170 -0.001 0.000 0.286 318 I C 1.222 177.374 176.117 0.058 0.000 1.181 318 I CA 0.537 61.893 61.300 0.093 0.000 1.430 318 I CB 0.408 38.509 38.000 0.169 0.000 1.367 318 I HN 0.382 nan 8.210 nan 0.000 0.577 319 T N 3.042 117.626 114.554 0.049 0.000 2.940 319 T HA 0.470 4.820 4.350 -0.001 0.000 0.288 319 T C 1.211 175.921 174.700 0.017 0.000 1.033 319 T CA -0.823 61.290 62.100 0.022 0.000 1.033 319 T CB 1.899 70.771 68.868 0.008 0.000 1.079 319 T HN 0.412 nan 8.240 nan 0.000 0.496 320 I N 0.671 121.246 120.570 0.008 0.000 2.194 320 I HA -0.226 3.943 4.170 -0.001 0.000 0.246 320 I C 1.849 177.963 176.117 -0.005 0.000 1.093 320 I CA 1.585 62.886 61.300 0.002 0.000 1.355 320 I CB -0.285 37.712 38.000 -0.005 0.000 1.046 320 I HN 0.690 nan 8.210 nan 0.000 0.413 321 D N 0.680 121.076 120.400 -0.007 0.000 2.084 321 D HA -0.174 4.466 4.640 -0.001 0.000 0.196 321 D C 2.029 178.312 176.300 -0.028 0.000 0.985 321 D CA 1.128 55.122 54.000 -0.011 0.000 0.826 321 D CB -0.470 40.324 40.800 -0.010 0.000 0.978 321 D HN 0.357 nan 8.370 nan 0.000 0.456 322 E N 0.383 120.560 120.200 -0.038 0.000 2.208 322 E HA -0.193 4.157 4.350 -0.001 0.000 0.202 322 E C 2.038 178.535 176.600 -0.172 0.000 1.014 322 E CA 0.414 56.760 56.400 -0.091 0.000 0.819 322 E CB -0.047 29.619 29.700 -0.056 0.000 0.735 322 E HN 0.225 nan 8.360 nan 0.000 0.469 323 L N 0.585 121.747 121.223 -0.101 0.000 1.982 323 L HA -0.069 4.270 4.340 -0.001 0.000 0.206 323 L C 1.173 178.052 176.870 0.015 0.000 1.078 323 L CA 1.171 55.962 54.840 -0.082 0.000 0.749 323 L CB -0.264 41.782 42.059 -0.023 0.000 0.894 323 L HN 0.129 nan 8.230 nan 0.000 0.436 324 L N 1.348 122.580 121.223 0.016 0.000 2.437 324 L HA 0.044 4.384 4.340 -0.001 0.000 0.243 324 L C -0.093 176.803 176.870 0.043 0.000 1.346 324 L CA 0.127 54.997 54.840 0.051 0.000 1.233 324 L CB -0.277 41.800 42.059 0.030 0.000 1.436 324 L HN 0.346 nan 8.230 nan 0.000 0.416 325 D N -0.894 119.537 120.400 0.051 0.000 1.852 325 D HA 0.028 4.667 4.640 -0.001 0.000 0.559 325 D C 1.756 178.039 176.300 -0.028 0.000 0.873 325 D CA 0.005 54.008 54.000 0.005 0.000 1.045 325 D CB 0.123 40.905 40.800 -0.031 0.000 1.579 325 D HN 0.149 nan 8.370 nan 0.000 0.509 326 L N 0.291 121.476 121.223 -0.063 0.000 2.012 326 L HA -0.035 4.305 4.340 -0.001 0.000 0.210 326 L C 0.686 177.339 176.870 -0.362 0.000 1.073 326 L CA 1.091 55.769 54.840 -0.270 0.000 0.748 326 L CB -0.314 41.456 42.059 -0.482 0.000 0.891 326 L HN -0.050 nan 8.230 nan 0.000 0.431 327 F N 0.000 119.908 119.950 -0.071 0.000 2.286 327 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 327 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 327 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 327 F HN 0.000 nan 8.300 nan 0.000 0.574