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 3f1h_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDLALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.317 177.300 0.028 0.000 1.155 2 P CA 0.000 63.117 63.100 0.028 0.000 0.800 2 P CB 0.000 31.724 31.700 0.040 0.000 0.726 3 L N 2.602 123.836 121.223 0.019 0.000 2.617 3 L HA 0.405 4.745 4.340 -0.000 0.000 0.282 3 L C 0.160 177.008 176.870 -0.037 0.000 1.174 3 L CA 0.977 55.819 54.840 0.003 0.000 1.016 3 L CB -1.007 41.051 42.059 -0.002 0.000 1.337 3 L HN 0.433 nan 8.230 nan 0.000 0.460 4 D N 2.421 122.796 120.400 -0.042 0.000 2.905 4 D HA 0.450 5.090 4.640 -0.000 0.000 0.247 4 D C -1.335 174.939 176.300 -0.043 0.000 0.976 4 D CA -0.741 53.217 54.000 -0.071 0.000 0.824 4 D CB -0.040 40.726 40.800 -0.057 0.000 3.104 4 D HN 0.212 nan 8.370 nan 0.000 0.473 5 L N 0.631 121.818 121.223 -0.061 0.000 3.028 5 L HA 0.562 4.902 4.340 -0.000 0.000 0.244 5 L C 1.169 178.018 176.870 -0.035 0.000 0.986 5 L CA -0.422 54.403 54.840 -0.026 0.000 1.031 5 L CB 1.051 43.121 42.059 0.019 0.000 1.502 5 L HN 0.793 nan 8.230 nan 0.000 0.414 6 A N 1.264 124.079 122.820 -0.007 0.000 1.848 6 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 6 A C 1.723 179.310 177.584 0.006 0.000 1.220 6 A CA 2.478 54.515 52.037 0.001 0.000 0.645 6 A CB -0.713 18.296 19.000 0.015 0.000 0.842 6 A HN 0.684 nan 8.150 nan 0.000 0.451 7 L N -0.768 120.480 121.223 0.041 0.000 2.083 7 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 7 L C 2.651 179.477 176.870 -0.074 0.000 1.083 7 L CA 2.171 57.060 54.840 0.081 0.000 0.752 7 L CB -0.313 41.872 42.059 0.210 0.000 0.899 7 L HN 0.578 nan 8.230 nan 0.000 0.433 8 K N -0.120 120.158 120.400 -0.203 0.000 2.015 8 K HA -0.270 4.050 4.320 -0.000 0.000 0.216 8 K C 2.181 178.628 176.600 -0.255 0.000 1.052 8 K CA 2.074 58.015 56.287 -0.576 0.000 0.937 8 K CB -0.077 32.190 32.500 -0.389 0.000 0.719 8 K HN 0.293 nan 8.250 nan 0.000 0.446 9 R N 0.350 120.775 120.500 -0.126 0.000 2.115 9 R HA -0.042 4.298 4.340 -0.000 0.000 0.226 9 R C 2.321 178.655 176.300 0.055 0.000 1.100 9 R CA 1.204 57.282 56.100 -0.036 0.000 0.980 9 R CB -0.106 30.144 30.300 -0.083 0.000 0.875 9 R HN 0.174 nan 8.270 nan 0.000 0.445 10 K N 0.114 120.536 120.400 0.037 0.000 2.077 10 K HA -0.280 4.040 4.320 -0.000 0.000 0.213 10 K C 2.027 178.707 176.600 0.134 0.000 1.051 10 K CA 2.037 58.372 56.287 0.080 0.000 0.929 10 K CB -0.441 32.118 32.500 0.098 0.000 0.715 10 K HN 0.168 nan 8.250 nan 0.000 0.451 11 Y N 0.858 121.135 120.300 -0.039 0.000 2.097 11 Y HA -0.282 4.268 4.550 -0.000 0.000 0.282 11 Y C 1.860 177.687 175.900 -0.122 0.000 1.152 11 Y CA 1.293 59.337 58.100 -0.093 0.000 1.136 11 Y CB -0.805 37.510 38.460 -0.241 0.000 0.975 11 Y HN 0.052 nan 8.280 nan 0.000 0.498 12 Y N 1.067 121.169 120.300 -0.331 0.000 2.090 12 Y HA -0.152 4.398 4.550 -0.000 0.000 0.274 12 Y C 2.173 177.946 175.900 -0.211 0.000 1.110 12 Y CA 1.782 59.644 58.100 -0.398 0.000 1.092 12 Y CB -1.133 37.138 38.460 -0.315 0.000 0.992 12 Y HN 0.264 nan 8.280 nan 0.000 0.479 13 E N 0.358 120.593 120.200 0.059 0.000 2.424 13 E HA 0.022 4.372 4.350 -0.000 0.000 0.237 13 E C 0.381 176.990 176.600 0.016 0.000 1.381 13 E CA 0.334 56.742 56.400 0.013 0.000 1.587 13 E CB 0.146 29.843 29.700 -0.004 0.000 1.398 13 E HN 0.439 nan 8.360 nan 0.000 0.439 14 E N -0.263 119.951 120.200 0.022 0.000 2.384 14 E HA -0.051 4.299 4.350 -0.000 0.000 0.274 14 E C 1.403 178.039 176.600 0.059 0.000 1.095 14 E CA 0.642 57.065 56.400 0.039 0.000 1.979 14 E CB -0.158 29.574 29.700 0.054 0.000 2.946 14 E HN 0.171 nan 8.360 nan 0.000 1.059 15 V N 3.198 123.175 119.914 0.105 0.000 2.229 15 V HA -0.210 3.910 4.120 -0.000 0.000 0.243 15 V C 2.678 178.854 176.094 0.137 0.000 1.042 15 V CA 2.551 64.948 62.300 0.162 0.000 1.000 15 V CB -0.825 31.176 31.823 0.297 0.000 0.637 15 V HN 0.238 nan 8.190 nan 0.000 0.446 16 R N 2.175 122.722 120.500 0.079 0.000 2.191 16 R HA -0.218 4.122 4.340 -0.000 0.000 0.248 16 R C -0.060 176.253 176.300 0.022 0.000 1.127 16 R CA 3.010 59.087 56.100 -0.038 0.000 0.943 16 R CB -2.210 27.860 30.300 -0.382 0.000 0.891 16 R HN 0.476 nan 8.270 nan 0.000 0.439 17 P HA -0.104 nan 4.420 nan 0.000 0.218 17 P C 0.585 177.902 177.300 0.028 0.000 1.149 17 P CA 1.417 64.522 63.100 0.010 0.000 0.817 17 P CB -0.023 31.674 31.700 -0.005 0.000 0.785 18 E N -0.097 120.124 120.200 0.035 0.000 2.150 18 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 18 E C 2.182 178.789 176.600 0.011 0.000 0.985 18 E CA 0.591 57.000 56.400 0.014 0.000 0.814 18 E CB -1.169 28.542 29.700 0.019 0.000 0.752 18 E HN 0.272 nan 8.360 nan 0.000 0.466 19 L N 0.381 121.668 121.223 0.106 0.000 2.083 19 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 19 L C 1.927 178.913 176.870 0.194 0.000 1.083 19 L CA 0.616 55.591 54.840 0.225 0.000 0.752 19 L CB -0.526 41.785 42.059 0.421 0.000 0.899 19 L HN 0.195 nan 8.230 nan 0.000 0.433 20 I N -0.529 120.133 120.570 0.154 0.000 2.361 20 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 20 I C 2.587 178.683 176.117 -0.035 0.000 1.133 20 I CA 1.325 62.678 61.300 0.087 0.000 1.413 20 I CB -1.361 36.688 38.000 0.081 0.000 1.073 20 I HN 0.379 nan 8.210 nan 0.000 0.424 21 R N 1.609 122.075 120.500 -0.057 0.000 2.082 21 R HA -0.128 4.212 4.340 -0.000 0.000 0.228 21 R C 2.605 178.789 176.300 -0.192 0.000 1.140 21 R CA 1.489 57.528 56.100 -0.102 0.000 0.920 21 R CB -0.091 30.157 30.300 -0.088 0.000 0.828 21 R HN 0.247 nan 8.270 nan 0.000 0.430 22 R N -0.803 119.507 120.500 -0.318 0.000 2.094 22 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 22 R C 2.208 178.139 176.300 -0.614 0.000 1.137 22 R CA 2.275 58.036 56.100 -0.565 0.000 0.943 22 R CB -0.323 29.411 30.300 -0.943 0.000 0.850 22 R HN 0.298 nan 8.270 nan 0.000 0.433 23 F N -1.083 118.740 119.950 -0.212 0.000 2.419 23 F HA 0.316 4.843 4.527 -0.000 0.000 0.283 23 F C 1.214 176.724 175.800 -0.483 0.000 1.044 23 F CA 0.166 57.936 58.000 -0.383 0.000 1.376 23 F CB -0.264 38.388 39.000 -0.580 0.000 1.131 23 F HN 0.135 nan 8.300 nan 0.000 0.585 24 G N 1.324 109.925 108.800 -0.332 0.000 2.675 24 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.196 24 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.196 24 G C -0.739 173.989 174.900 -0.286 0.000 0.679 24 G CA -0.360 44.605 45.100 -0.225 0.000 0.886 24 G HN 0.291 nan 8.290 nan 0.000 0.320 25 Y N 0.565 120.909 120.300 0.073 0.000 2.771 25 Y HA 0.593 5.143 4.550 -0.000 0.000 0.389 25 Y C 1.812 177.734 175.900 0.037 0.000 1.289 25 Y CA 0.233 58.365 58.100 0.054 0.000 1.485 25 Y CB 0.243 38.731 38.460 0.046 0.000 1.596 25 Y HN 0.524 nan 8.280 nan 0.000 0.721 26 Q N 0.134 120.078 119.800 0.241 0.000 2.517 26 Q HA 0.098 4.438 4.340 -0.000 0.000 0.188 26 Q C -0.069 175.999 176.000 0.114 0.000 0.736 26 Q CA -0.097 55.786 55.803 0.134 0.000 0.834 26 Q CB 0.193 28.997 28.738 0.111 0.000 1.198 26 Q HN 0.703 nan 8.270 nan 0.000 0.596 27 N N 0.230 119.000 118.700 0.116 0.000 2.515 27 N HA 0.072 4.812 4.740 -0.000 0.000 0.279 27 N C 1.061 176.581 175.510 0.017 0.000 1.164 27 N CA -0.045 53.064 53.050 0.098 0.000 0.982 27 N CB 1.584 40.171 38.487 0.166 0.000 1.170 27 N HN 0.067 nan 8.380 nan 0.000 0.474 28 V N 1.948 121.800 119.914 -0.103 0.000 2.867 28 V HA -0.153 3.967 4.120 -0.000 0.000 0.260 28 V C 0.722 176.528 176.094 -0.481 0.000 1.099 28 V CA 1.183 63.274 62.300 -0.347 0.000 1.122 28 V CB -0.798 30.692 31.823 -0.555 0.000 0.708 28 V HN 0.713 nan 8.190 nan 0.000 0.490 29 W N -0.122 121.152 121.300 -0.043 0.000 3.330 29 W HA 0.306 4.966 4.660 -0.000 0.000 0.348 29 W C 1.766 178.216 176.519 -0.113 0.000 1.205 29 W CA -0.341 56.969 57.345 -0.058 0.000 1.841 29 W CB -0.079 29.366 29.460 -0.026 0.000 1.084 29 W HN 0.217 nan 8.180 nan 0.000 0.665 30 E N -0.034 120.132 120.200 -0.056 0.000 2.460 30 E HA 0.016 4.366 4.350 -0.000 0.000 0.200 30 E C 0.535 176.676 176.600 -0.765 0.000 1.011 30 E CA -0.065 56.183 56.400 -0.254 0.000 0.912 30 E CB 0.700 30.334 29.700 -0.111 0.000 0.953 30 E HN -0.130 nan 8.360 nan 0.000 0.494 31 V N 3.614 123.143 119.914 -0.641 0.000 2.446 31 V HA 0.088 4.208 4.120 -0.000 0.000 0.276 31 V C -2.399 173.541 176.094 -0.258 0.000 1.030 31 V CA -2.016 59.920 62.300 -0.606 0.000 1.033 31 V CB 0.602 32.277 31.823 -0.246 0.000 0.993 31 V HN -0.042 nan 8.190 nan 0.000 0.477 32 P HA 0.092 nan 4.420 nan 0.000 0.258 32 P C -0.974 176.336 177.300 0.017 0.000 1.172 32 P CA 0.356 63.407 63.100 -0.081 0.000 0.762 32 P CB 0.215 31.871 31.700 -0.074 0.000 0.764 33 R N 3.170 123.684 120.500 0.023 0.000 2.294 33 R HA 0.389 4.729 4.340 -0.000 0.000 0.319 33 R C -0.325 175.939 176.300 -0.061 0.000 0.984 33 R CA -0.819 55.312 56.100 0.051 0.000 0.861 33 R CB 0.557 30.951 30.300 0.156 0.000 1.104 33 R HN 0.407 nan 8.270 nan 0.000 0.451 34 L N 4.344 125.459 121.223 -0.180 0.000 2.361 34 L HA 0.160 4.500 4.340 -0.000 0.000 0.278 34 L C -0.025 176.748 176.870 -0.162 0.000 1.113 34 L CA 0.540 55.258 54.840 -0.203 0.000 0.849 34 L CB 0.591 42.467 42.059 -0.305 0.000 1.155 34 L HN 0.859 nan 8.230 nan 0.000 0.452 35 E N 3.153 123.271 120.200 -0.136 0.000 2.713 35 E HA 0.214 4.564 4.350 -0.000 0.000 0.199 35 E C -0.438 176.108 176.600 -0.090 0.000 0.940 35 E CA -0.321 56.031 56.400 -0.080 0.000 1.310 35 E CB 0.031 29.743 29.700 0.020 0.000 1.129 35 E HN 0.396 nan 8.360 nan 0.000 0.557 36 K N 0.623 120.956 120.400 -0.112 0.000 2.575 36 K HA 0.563 4.883 4.320 -0.000 0.000 0.255 36 K C -1.985 174.567 176.600 -0.079 0.000 0.953 36 K CA -0.690 55.546 56.287 -0.084 0.000 0.840 36 K CB 2.017 34.490 32.500 -0.045 0.000 1.303 36 K HN -0.015 nan 8.250 nan 0.000 0.438 37 V N 3.861 123.721 119.914 -0.091 0.000 2.808 37 V HA 0.557 4.677 4.120 -0.000 0.000 0.308 37 V C -1.247 174.786 176.094 -0.102 0.000 1.099 37 V CA -0.737 61.519 62.300 -0.074 0.000 0.920 37 V CB 2.214 33.989 31.823 -0.080 0.000 1.014 37 V HN 0.540 nan 8.190 nan 0.000 0.425 38 V N 5.546 125.413 119.914 -0.079 0.000 2.623 38 V HA 0.545 4.665 4.120 -0.000 0.000 0.304 38 V C -0.091 175.952 176.094 -0.085 0.000 1.054 38 V CA -0.467 61.778 62.300 -0.093 0.000 0.882 38 V CB 1.859 33.646 31.823 -0.060 0.000 1.002 38 V HN 0.697 nan 8.190 nan 0.000 0.424 39 I N 3.052 123.549 120.570 -0.122 0.000 3.276 39 I HA 0.513 4.683 4.170 -0.000 0.000 0.306 39 I C 0.297 176.388 176.117 -0.044 0.000 1.060 39 I CA -0.392 60.859 61.300 -0.082 0.000 1.133 39 I CB 1.094 39.021 38.000 -0.122 0.000 1.473 39 I HN 0.849 nan 8.210 nan 0.000 0.649 40 N N 0.683 119.373 118.700 -0.017 0.000 3.340 40 N HA 0.114 4.854 4.740 -0.000 0.000 0.234 40 N C -2.031 173.479 175.510 -0.001 0.000 1.196 40 N CA -0.538 52.504 53.050 -0.013 0.000 0.958 40 N CB 1.644 40.123 38.487 -0.015 0.000 1.608 40 N HN 0.631 nan 8.380 nan 0.000 0.515 41 Q N 1.433 121.229 119.800 -0.006 0.000 3.021 41 Q HA 0.255 4.595 4.340 -0.000 0.000 0.234 41 Q C -0.288 175.703 176.000 -0.015 0.000 0.930 41 Q CA -0.614 55.186 55.803 -0.005 0.000 0.714 41 Q CB 1.647 30.385 28.738 -0.001 0.000 1.325 41 Q HN 0.668 nan 8.270 nan 0.000 0.473 42 G N 2.488 111.277 108.800 -0.017 0.000 2.624 42 G HA2 0.199 4.159 3.960 -0.000 0.000 0.292 42 G HA3 0.199 4.159 3.960 -0.000 0.000 0.292 42 G C -0.297 174.581 174.900 -0.037 0.000 0.777 42 G CA -0.009 45.076 45.100 -0.024 0.000 1.883 42 G HN 0.280 nan 8.290 nan 0.000 0.505 43 L N 3.058 124.257 121.223 -0.040 0.000 2.360 43 L HA 0.368 4.708 4.340 -0.000 0.000 0.265 43 L C 1.461 178.289 176.870 -0.071 0.000 1.066 43 L CA -0.528 54.279 54.840 -0.054 0.000 0.929 43 L CB 1.318 43.352 42.059 -0.041 0.000 1.306 43 L HN 0.393 nan 8.230 nan 0.000 0.434 44 G N 0.985 109.722 108.800 -0.105 0.000 2.956 44 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.207 44 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.207 44 G C 1.038 175.847 174.900 -0.153 0.000 1.162 44 G CA 0.095 45.112 45.100 -0.138 0.000 0.796 44 G HN 0.629 nan 8.290 nan 0.000 0.527 45 E N 0.834 120.962 120.200 -0.120 0.000 2.024 45 E HA 0.077 4.427 4.350 -0.000 0.000 0.190 45 E C 2.437 178.993 176.600 -0.073 0.000 0.974 45 E CA 0.745 57.082 56.400 -0.105 0.000 0.810 45 E CB -0.128 29.521 29.700 -0.085 0.000 0.775 45 E HN 0.273 nan 8.360 nan 0.000 0.453 46 A N 2.192 124.979 122.820 -0.056 0.000 2.276 46 A HA -0.044 4.276 4.320 -0.000 0.000 0.212 46 A C 1.913 179.474 177.584 -0.038 0.000 1.230 46 A CA 0.164 52.176 52.037 -0.041 0.000 0.844 46 A CB -0.401 18.580 19.000 -0.032 0.000 0.860 46 A HN 0.048 nan 8.150 nan 0.000 0.486 47 K N 1.228 121.599 120.400 -0.049 0.000 2.160 47 K HA -0.234 4.086 4.320 -0.000 0.000 0.206 47 K C 1.124 177.706 176.600 -0.030 0.000 1.047 47 K CA 2.135 58.397 56.287 -0.041 0.000 0.930 47 K CB -0.154 32.313 32.500 -0.055 0.000 0.720 47 K HN 0.684 nan 8.250 nan 0.000 0.450 48 E N 0.491 120.673 120.200 -0.031 0.000 2.016 48 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 48 E C 0.112 176.702 176.600 -0.017 0.000 0.985 48 E CA 0.906 57.293 56.400 -0.021 0.000 0.802 48 E CB 0.064 29.752 29.700 -0.020 0.000 0.762 48 E HN 0.381 nan 8.360 nan 0.000 0.448 49 D N -1.042 119.346 120.400 -0.019 0.000 2.252 49 D HA 0.281 4.921 4.640 -0.000 0.000 0.245 49 D C -0.072 176.219 176.300 -0.016 0.000 1.009 49 D CA -0.185 53.806 54.000 -0.015 0.000 0.870 49 D CB 1.897 42.688 40.800 -0.015 0.000 1.251 49 D HN 0.067 nan 8.370 nan 0.000 0.460 50 A N 1.994 124.806 122.820 -0.013 0.000 2.206 50 A HA -0.069 4.251 4.320 -0.000 0.000 0.211 50 A C 1.918 179.494 177.584 -0.013 0.000 1.158 50 A CA 0.662 52.691 52.037 -0.013 0.000 0.761 50 A CB -0.081 18.912 19.000 -0.010 0.000 0.801 50 A HN 0.443 nan 8.150 nan 0.000 0.473 51 R N -0.102 120.390 120.500 -0.013 0.000 2.064 51 R HA -0.071 4.269 4.340 -0.000 0.000 0.228 51 R C 1.639 177.930 176.300 -0.015 0.000 1.144 51 R CA 1.620 57.712 56.100 -0.013 0.000 0.932 51 R CB -0.369 29.923 30.300 -0.013 0.000 0.833 51 R HN 0.446 nan 8.270 nan 0.000 0.429 52 I N 1.392 121.952 120.570 -0.018 0.000 2.700 52 I HA -0.183 3.987 4.170 -0.000 0.000 0.261 52 I C 2.166 178.271 176.117 -0.020 0.000 1.219 52 I CA 0.814 62.102 61.300 -0.020 0.000 1.463 52 I CB -1.003 36.982 38.000 -0.024 0.000 1.092 52 I HN 0.208 nan 8.210 nan 0.000 0.452 53 L N 0.864 122.076 121.223 -0.018 0.000 2.209 53 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 53 L C 2.262 179.124 176.870 -0.013 0.000 1.094 53 L CA 1.524 56.354 54.840 -0.017 0.000 0.790 53 L CB -0.470 41.579 42.059 -0.017 0.000 0.932 53 L HN 0.126 nan 8.230 nan 0.000 0.447 54 E N -0.367 119.826 120.200 -0.012 0.000 2.028 54 E HA -0.239 4.111 4.350 -0.000 0.000 0.190 54 E C 1.971 178.566 176.600 -0.007 0.000 0.984 54 E CA 1.015 57.410 56.400 -0.009 0.000 0.800 54 E CB -0.089 29.606 29.700 -0.009 0.000 0.758 54 E HN 0.179 nan 8.360 nan 0.000 0.448 55 K N 1.413 121.808 120.400 -0.008 0.000 2.113 55 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 55 K C 1.726 178.325 176.600 -0.001 0.000 1.047 55 K CA 1.510 57.793 56.287 -0.007 0.000 0.928 55 K CB -0.396 32.097 32.500 -0.012 0.000 0.716 55 K HN 0.113 nan 8.250 nan 0.000 0.446 56 A N -0.219 122.599 122.820 -0.003 0.000 2.066 56 A HA 0.126 4.446 4.320 -0.000 0.000 0.218 56 A C 2.215 179.803 177.584 0.008 0.000 1.157 56 A CA 1.535 53.574 52.037 0.003 0.000 0.670 56 A CB -0.601 18.397 19.000 -0.003 0.000 0.804 56 A HN 0.402 nan 8.150 nan 0.000 0.453 57 A N 0.484 123.305 122.820 0.001 0.000 1.855 57 A HA -0.104 4.216 4.320 -0.000 0.000 0.213 57 A C 2.195 179.780 177.584 0.002 0.000 1.195 57 A CA 1.415 53.451 52.037 -0.001 0.000 0.610 57 A CB -0.681 18.315 19.000 -0.006 0.000 0.837 57 A HN 0.691 nan 8.150 nan 0.000 0.444 58 Q N -0.496 119.305 119.800 0.003 0.000 2.167 58 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 58 Q C 1.777 177.785 176.000 0.014 0.000 0.970 58 Q CA 1.577 57.383 55.803 0.005 0.000 0.855 58 Q CB -0.375 28.365 28.738 0.003 0.000 0.911 58 Q HN 0.736 nan 8.270 nan 0.000 0.438 59 E N 0.590 120.802 120.200 0.020 0.000 2.051 59 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 59 E C 2.044 178.677 176.600 0.055 0.000 0.991 59 E CA 1.075 57.497 56.400 0.037 0.000 0.799 59 E CB -0.078 29.644 29.700 0.036 0.000 0.748 59 E HN 0.394 nan 8.360 nan 0.000 0.449 60 L N 0.802 122.053 121.223 0.047 0.000 2.043 60 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 60 L C 2.334 179.214 176.870 0.018 0.000 1.075 60 L CA 2.145 57.013 54.840 0.047 0.000 0.752 60 L CB -1.238 40.834 42.059 0.022 0.000 0.891 60 L HN 0.178 nan 8.230 nan 0.000 0.432 61 A N -0.285 122.539 122.820 0.006 0.000 1.908 61 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 61 A C 2.169 179.754 177.584 0.001 0.000 1.181 61 A CA 1.815 53.848 52.037 -0.006 0.000 0.627 61 A CB -0.624 18.374 19.000 -0.004 0.000 0.818 61 A HN 0.441 nan 8.150 nan 0.000 0.445 62 L N 0.180 121.414 121.223 0.018 0.000 1.994 62 L HA -0.173 4.166 4.340 -0.000 0.000 0.208 62 L C 2.608 179.493 176.870 0.025 0.000 1.071 62 L CA 2.083 56.937 54.840 0.024 0.000 0.745 62 L CB -0.762 41.317 42.059 0.035 0.000 0.892 62 L HN 0.666 nan 8.230 nan 0.000 0.431 63 I N -3.887 116.705 120.570 0.037 0.000 2.179 63 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 63 I C 2.499 178.650 176.117 0.056 0.000 1.088 63 I CA 2.142 63.442 61.300 -0.001 0.000 1.357 63 I CB -1.210 36.802 38.000 0.021 0.000 1.051 63 I HN 0.265 nan 8.210 nan 0.000 0.409 64 T N -0.094 114.452 114.554 -0.014 0.000 2.904 64 T HA 0.120 4.470 4.350 -0.000 0.000 0.267 64 T C 1.652 176.342 174.700 -0.017 0.000 1.059 64 T CA 1.977 64.004 62.100 -0.122 0.000 1.137 64 T CB -0.638 68.082 68.868 -0.246 0.000 0.879 64 T HN 0.877 nan 8.240 nan 0.000 0.467 65 G N 0.406 109.204 108.800 -0.003 0.000 2.253 65 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.251 65 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.251 65 G C 0.071 174.964 174.900 -0.011 0.000 0.998 65 G CA 0.586 45.689 45.100 0.005 0.000 0.621 65 G HN 0.760 nan 8.290 nan 0.000 0.524 66 Q N 0.179 119.957 119.800 -0.036 0.000 2.195 66 Q HA 0.618 4.958 4.340 -0.000 0.000 0.250 66 Q C -0.293 175.685 176.000 -0.037 0.000 0.988 66 Q CA -0.859 54.921 55.803 -0.039 0.000 0.911 66 Q CB 0.716 29.418 28.738 -0.060 0.000 1.258 66 Q HN 0.322 nan 8.270 nan 0.000 0.475 67 K N 3.024 123.406 120.400 -0.030 0.000 2.310 67 K HA 0.280 4.600 4.320 -0.000 0.000 0.290 67 K C -2.231 174.350 176.600 -0.032 0.000 1.077 67 K CA -1.323 54.949 56.287 -0.025 0.000 0.922 67 K CB 0.369 32.858 32.500 -0.018 0.000 1.057 67 K HN 0.378 nan 8.250 nan 0.000 0.479 68 P HA 0.049 nan 4.420 nan 0.000 0.272 68 P C -0.961 176.322 177.300 -0.028 0.000 1.223 68 P CA -0.394 62.685 63.100 -0.035 0.000 0.784 68 P CB 1.093 32.776 31.700 -0.027 0.000 0.923 69 A N 1.859 124.661 122.820 -0.030 0.000 2.356 69 A HA 0.626 4.946 4.320 -0.000 0.000 0.323 69 A C 0.096 177.667 177.584 -0.021 0.000 1.119 69 A CA -0.700 51.323 52.037 -0.024 0.000 0.790 69 A CB 1.215 20.200 19.000 -0.026 0.000 1.273 69 A HN 0.422 nan 8.150 nan 0.000 0.452 70 V N -1.050 118.853 119.914 -0.018 0.000 2.997 70 V HA 0.878 4.998 4.120 -0.000 0.000 0.311 70 V C 0.161 176.245 176.094 -0.016 0.000 1.066 70 V CA -0.172 62.118 62.300 -0.016 0.000 1.039 70 V CB 1.450 33.264 31.823 -0.014 0.000 1.081 70 V HN 1.005 nan 8.190 nan 0.000 0.467 71 T N 2.313 116.858 114.554 -0.015 0.000 3.011 71 T HA 0.456 4.806 4.350 -0.000 0.000 0.303 71 T C -0.457 174.236 174.700 -0.012 0.000 0.997 71 T CA -0.662 61.430 62.100 -0.013 0.000 1.007 71 T CB 0.830 69.690 68.868 -0.014 0.000 1.017 71 T HN 0.905 nan 8.240 nan 0.000 0.443 72 R N 2.201 122.696 120.500 -0.009 0.000 2.532 72 R HA 0.768 5.108 4.340 -0.000 0.000 0.272 72 R C 0.335 176.632 176.300 -0.005 0.000 1.032 72 R CA -0.771 55.325 56.100 -0.008 0.000 1.089 72 R CB 1.126 31.422 30.300 -0.006 0.000 1.098 72 R HN 0.687 nan 8.270 nan 0.000 0.526 73 A N 1.363 124.181 122.820 -0.003 0.000 2.332 73 A HA 0.153 4.473 4.320 -0.000 0.000 0.258 73 A C 0.646 178.231 177.584 0.002 0.000 1.087 73 A CA -0.020 52.017 52.037 0.000 0.000 0.802 73 A CB 0.745 19.747 19.000 0.004 0.000 1.042 73 A HN 0.701 nan 8.150 nan 0.000 0.489 74 K N 0.284 120.687 120.400 0.004 0.000 2.324 74 K HA 0.187 4.507 4.320 -0.000 0.000 0.222 74 K C 1.160 177.764 176.600 0.006 0.000 1.107 74 K CA 0.646 56.935 56.287 0.003 0.000 0.873 74 K CB -0.298 32.203 32.500 0.002 0.000 1.270 74 K HN 0.524 nan 8.250 nan 0.000 0.456 75 K N 0.662 121.066 120.400 0.008 0.000 2.958 75 K HA 0.137 4.457 4.320 -0.000 0.000 0.358 75 K C -0.202 176.405 176.600 0.012 0.000 0.994 75 K CA 0.413 56.705 56.287 0.009 0.000 1.119 75 K CB -0.679 31.827 32.500 0.011 0.000 0.961 75 K HN 0.174 nan 8.250 nan 0.000 0.529 76 S N -0.170 115.539 115.700 0.015 0.000 2.584 76 S HA 0.387 4.857 4.470 -0.000 0.000 0.280 76 S C -1.203 173.411 174.600 0.024 0.000 1.162 76 S CA -0.707 57.505 58.200 0.019 0.000 0.951 76 S CB 1.121 64.329 63.200 0.014 0.000 1.108 76 S HN 0.237 nan 8.310 nan 0.000 0.464 77 I N 3.675 124.267 120.570 0.037 0.000 2.437 77 I HA 0.250 4.420 4.170 -0.000 0.000 0.279 77 I C 1.511 177.660 176.117 0.054 0.000 1.028 77 I CA -0.453 60.876 61.300 0.049 0.000 1.142 77 I CB 0.786 38.834 38.000 0.081 0.000 1.266 77 I HN 0.779 nan 8.210 nan 0.000 0.461 78 S N 4.082 119.800 115.700 0.029 0.000 2.406 78 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 78 S C 1.241 175.850 174.600 0.015 0.000 1.020 78 S CA 0.762 58.975 58.200 0.023 0.000 0.965 78 S CB -0.140 63.063 63.200 0.006 0.000 0.798 78 S HN 0.586 nan 8.310 nan 0.000 0.488 79 N N 0.893 119.583 118.700 -0.016 0.000 2.289 79 N HA 0.068 4.808 4.740 -0.000 0.000 0.184 79 N C -0.069 175.356 175.510 -0.143 0.000 1.016 79 N CA 0.865 53.849 53.050 -0.110 0.000 0.872 79 N CB -0.301 38.094 38.487 -0.154 0.000 0.973 79 N HN 0.442 nan 8.380 nan 0.000 0.433 80 F N 0.300 120.249 119.950 -0.003 0.000 2.733 80 F HA 0.298 4.825 4.527 -0.000 0.000 0.380 80 F C -0.218 175.580 175.800 -0.003 0.000 1.324 80 F CA -0.915 57.084 58.000 -0.003 0.000 1.178 80 F CB -0.142 38.856 39.000 -0.003 0.000 1.093 80 F HN -0.205 nan 8.300 nan 0.000 0.512 81 K N 1.206 121.717 120.400 0.185 0.000 3.150 81 K HA -0.169 4.151 4.320 -0.000 0.000 0.267 81 K C -0.847 175.794 176.600 0.068 0.000 1.028 81 K CA 0.440 56.791 56.287 0.106 0.000 0.753 81 K CB -1.569 30.993 32.500 0.104 0.000 1.288 81 K HN 0.268 nan 8.250 nan 0.000 0.473 82 L N 0.546 121.808 121.223 0.063 0.000 2.410 82 L HA 0.458 4.798 4.340 -0.000 0.000 0.270 82 L C 1.162 178.049 176.870 0.030 0.000 0.983 82 L CA -0.916 53.946 54.840 0.038 0.000 0.822 82 L CB 1.860 43.941 42.059 0.037 0.000 1.285 82 L HN 0.248 nan 8.230 nan 0.000 0.409 83 R N 1.860 122.371 120.500 0.019 0.000 1.836 83 R HA 0.310 4.650 4.340 -0.000 0.000 0.128 83 R C 1.341 177.647 176.300 0.010 0.000 2.038 83 R CA -0.476 55.633 56.100 0.015 0.000 1.737 83 R CB -0.096 30.212 30.300 0.012 0.000 1.399 83 R HN 0.267 nan 8.270 nan 0.000 0.485 84 K N 0.303 120.708 120.400 0.007 0.000 1.969 84 K HA -0.039 4.281 4.320 -0.000 0.000 0.216 84 K C 1.213 177.815 176.600 0.004 0.000 1.048 84 K CA 2.429 58.718 56.287 0.005 0.000 0.948 84 K CB -0.614 31.888 32.500 0.003 0.000 0.726 84 K HN 0.646 nan 8.250 nan 0.000 0.442 85 G N -2.277 106.524 108.800 0.002 0.000 4.225 85 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.177 85 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.177 85 G C 0.695 175.594 174.900 -0.002 0.000 0.949 85 G CA 0.350 45.450 45.100 -0.000 0.000 0.796 85 G HN 0.174 nan 8.290 nan 0.000 0.504 86 M N 1.391 120.990 119.600 -0.002 0.000 2.345 86 M HA -0.052 4.428 4.480 -0.000 0.000 0.253 86 M C -0.530 175.766 176.300 -0.007 0.000 1.068 86 M CA 2.152 57.450 55.300 -0.004 0.000 1.069 86 M CB -2.597 30.002 32.600 -0.002 0.000 1.292 86 M HN 0.194 nan 8.290 nan 0.000 0.430 87 P HA 0.289 nan 4.420 nan 0.000 0.286 87 P C -0.403 176.888 177.300 -0.015 0.000 1.394 87 P CA 0.288 63.380 63.100 -0.013 0.000 0.763 87 P CB 0.239 31.930 31.700 -0.014 0.000 1.632 88 I N -3.510 117.048 120.570 -0.019 0.000 2.763 88 I HA 0.620 4.790 4.170 -0.000 0.000 0.292 88 I C -1.637 174.467 176.117 -0.022 0.000 1.610 88 I CA -0.273 61.015 61.300 -0.019 0.000 1.002 88 I CB 1.498 39.485 38.000 -0.021 0.000 1.416 88 I HN 0.369 nan 8.210 nan 0.000 0.479 89 G N 6.500 115.289 108.800 -0.019 0.000 2.719 89 G HA2 0.550 4.510 3.960 -0.000 0.000 0.298 89 G HA3 0.550 4.510 3.960 -0.000 0.000 0.298 89 G C -1.971 172.919 174.900 -0.018 0.000 1.433 89 G CA -0.506 44.582 45.100 -0.019 0.000 1.034 89 G HN 0.542 nan 8.290 nan 0.000 0.517 90 L N 3.223 124.435 121.223 -0.017 0.000 2.315 90 L HA 0.453 4.793 4.340 -0.000 0.000 0.278 90 L C 0.412 177.270 176.870 -0.020 0.000 1.088 90 L CA -0.329 54.501 54.840 -0.017 0.000 0.899 90 L CB 0.421 42.472 42.059 -0.013 0.000 1.277 90 L HN 0.556 nan 8.230 nan 0.000 0.431 91 R N 3.106 123.591 120.500 -0.025 0.000 2.604 91 R HA 0.646 4.986 4.340 -0.000 0.000 0.287 91 R C -1.779 174.495 176.300 -0.044 0.000 0.970 91 R CA -0.415 55.665 56.100 -0.033 0.000 0.946 91 R CB 2.339 32.621 30.300 -0.029 0.000 1.127 91 R HN 0.295 nan 8.270 nan 0.000 0.473 92 V N 3.773 123.650 119.914 -0.063 0.000 2.610 92 V HA 0.286 4.406 4.120 -0.000 0.000 0.298 92 V C -0.951 175.084 176.094 -0.099 0.000 1.067 92 V CA -0.370 61.884 62.300 -0.077 0.000 0.894 92 V CB 2.262 34.032 31.823 -0.089 0.000 1.015 92 V HN 0.946 nan 8.190 nan 0.000 0.432 93 T N 8.301 122.807 114.554 -0.079 0.000 2.910 93 T HA 0.706 5.056 4.350 -0.000 0.000 0.293 93 T C -0.301 174.341 174.700 -0.096 0.000 1.015 93 T CA -0.150 61.900 62.100 -0.083 0.000 1.094 93 T CB 0.830 69.664 68.868 -0.057 0.000 0.968 93 T HN 0.984 nan 8.240 nan 0.000 0.521 94 L N 0.050 121.205 121.223 -0.113 0.000 2.545 94 L HA 0.807 5.147 4.340 -0.000 0.000 0.258 94 L C -0.933 175.870 176.870 -0.113 0.000 0.942 94 L CA -1.281 53.493 54.840 -0.111 0.000 0.855 94 L CB 2.065 44.037 42.059 -0.146 0.000 1.374 94 L HN 0.508 nan 8.230 nan 0.000 0.411 95 R N 0.704 121.153 120.500 -0.085 0.000 3.407 95 R HA 0.657 4.997 4.340 -0.000 0.000 0.249 95 R C -0.662 175.602 176.300 -0.059 0.000 1.359 95 R CA -0.419 55.624 56.100 -0.095 0.000 1.012 95 R CB 1.026 31.296 30.300 -0.051 0.000 1.511 95 R HN 0.936 nan 8.270 nan 0.000 0.474 96 R N 0.480 120.980 120.500 -0.001 0.000 3.548 96 R HA -0.274 4.066 4.340 -0.000 0.000 0.584 96 R C 0.056 176.467 176.300 0.185 0.000 0.241 96 R CA 1.946 58.121 56.100 0.125 0.000 1.804 96 R CB -1.541 28.829 30.300 0.117 0.000 0.899 96 R HN 0.841 nan 8.270 nan 0.000 0.609 97 D N -0.105 120.472 120.400 0.295 0.000 2.310 97 D HA -0.094 4.546 4.640 -0.000 0.000 0.212 97 D C 1.497 177.936 176.300 0.232 0.000 0.965 97 D CA 1.308 55.541 54.000 0.389 0.000 0.879 97 D CB -0.095 40.864 40.800 0.265 0.000 0.921 97 D HN 0.426 nan 8.370 nan 0.000 0.510 98 R N 0.508 121.079 120.500 0.118 0.000 2.127 98 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 98 R C 2.307 178.641 176.300 0.056 0.000 1.134 98 R CA 1.586 57.727 56.100 0.068 0.000 0.975 98 R CB -0.790 29.520 30.300 0.016 0.000 0.865 98 R HN 0.552 nan 8.270 nan 0.000 0.447 99 M N -2.501 117.090 119.600 -0.015 0.000 2.325 99 M HA 0.090 4.570 4.480 -0.000 0.000 0.265 99 M C 1.746 178.052 176.300 0.011 0.000 1.094 99 M CA 1.061 56.313 55.300 -0.080 0.000 1.161 99 M CB -0.551 31.884 32.600 -0.274 0.000 1.358 99 M HN -0.060 nan 8.290 nan 0.000 0.446 100 W N 2.741 124.117 121.300 0.128 0.000 2.338 100 W HA -0.131 4.529 4.660 -0.000 0.000 0.304 100 W C 2.501 179.081 176.519 0.101 0.000 1.212 100 W CA 1.462 58.882 57.345 0.126 0.000 1.264 100 W CB -0.469 29.070 29.460 0.132 0.000 1.142 100 W HN 0.378 nan 8.180 nan 0.000 0.512 101 I N -3.050 117.702 120.570 0.304 0.000 2.315 101 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 101 I C 2.344 178.534 176.117 0.122 0.000 1.117 101 I CA 1.503 62.913 61.300 0.182 0.000 1.404 101 I CB -1.251 36.833 38.000 0.140 0.000 1.071 101 I HN -0.003 nan 8.210 nan 0.000 0.419 102 F N 2.101 122.045 119.950 -0.009 0.000 2.146 102 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 102 F C 2.153 177.908 175.800 -0.075 0.000 1.096 102 F CA 1.575 59.520 58.000 -0.092 0.000 1.275 102 F CB -0.133 38.787 39.000 -0.133 0.000 1.008 102 F HN -0.076 nan 8.300 nan 0.000 0.480 103 L N 0.096 121.384 121.223 0.108 0.000 2.131 103 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 103 L C 2.368 179.194 176.870 -0.073 0.000 1.092 103 L CA 1.363 56.216 54.840 0.021 0.000 0.759 103 L CB -0.734 41.423 42.059 0.163 0.000 0.903 103 L HN 0.205 nan 8.230 nan 0.000 0.435 104 E N 0.455 120.655 120.200 -0.001 0.000 2.023 104 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 104 E C 2.150 178.677 176.600 -0.122 0.000 1.003 104 E CA 1.402 57.788 56.400 -0.023 0.000 0.809 104 E CB -0.071 29.644 29.700 0.026 0.000 0.755 104 E HN 0.469 nan 8.360 nan 0.000 0.449 105 K N 0.718 121.005 120.400 -0.189 0.000 2.015 105 K HA -0.223 4.097 4.320 -0.000 0.000 0.216 105 K C 2.322 178.758 176.600 -0.273 0.000 1.052 105 K CA 1.454 57.595 56.287 -0.244 0.000 0.937 105 K CB -0.453 31.829 32.500 -0.362 0.000 0.719 105 K HN 0.032 nan 8.250 nan 0.000 0.446 106 L N 1.371 122.340 121.223 -0.423 0.000 1.944 106 L HA -0.188 4.152 4.340 -0.000 0.000 0.218 106 L C 1.920 178.629 176.870 -0.269 0.000 1.075 106 L CA 1.714 56.361 54.840 -0.321 0.000 0.767 106 L CB -0.379 41.454 42.059 -0.377 0.000 0.890 106 L HN 0.132 nan 8.230 nan 0.000 0.434 107 L N -0.358 120.684 121.223 -0.302 0.000 2.633 107 L HA -0.055 4.285 4.340 -0.000 0.000 0.235 107 L C 0.755 177.492 176.870 -0.222 0.000 1.163 107 L CA 0.861 55.506 54.840 -0.324 0.000 0.859 107 L CB -0.591 41.243 42.059 -0.375 0.000 0.973 107 L HN 0.472 nan 8.230 nan 0.000 0.451 108 N N -3.173 115.417 118.700 -0.185 0.000 2.081 108 N HA 0.133 4.873 4.740 -0.000 0.000 0.230 108 N C 0.452 175.889 175.510 -0.123 0.000 1.351 108 N CA -0.062 52.909 53.050 -0.131 0.000 0.840 108 N CB 1.385 39.820 38.487 -0.086 0.000 1.189 108 N HN -0.083 nan 8.380 nan 0.000 0.503 109 V N -1.130 118.697 119.914 -0.144 0.000 3.154 109 V HA 0.306 4.426 4.120 -0.000 0.000 0.221 109 V C 1.509 177.530 176.094 -0.122 0.000 1.504 109 V CA 0.823 63.057 62.300 -0.110 0.000 1.243 109 V CB 0.000 31.777 31.823 -0.078 0.000 1.115 109 V HN 0.190 nan 8.190 nan 0.000 0.481 110 A N 0.691 123.435 122.820 -0.126 0.000 1.831 110 A HA 0.022 4.342 4.320 -0.000 0.000 0.213 110 A C 1.997 179.399 177.584 -0.302 0.000 1.223 110 A CA 1.655 53.603 52.037 -0.147 0.000 0.604 110 A CB -0.674 18.321 19.000 -0.008 0.000 0.878 110 A HN 0.382 nan 8.150 nan 0.000 0.450 111 L N -0.121 120.847 121.223 -0.425 0.000 2.034 111 L HA -0.200 4.139 4.340 -0.000 0.000 0.217 111 L C -0.406 175.926 176.870 -0.898 0.000 1.077 111 L CA 1.940 56.259 54.840 -0.870 0.000 0.769 111 L CB -2.108 39.347 42.059 -1.008 0.000 0.890 111 L HN 0.250 nan 8.230 nan 0.000 0.435 112 P HA -0.213 nan 4.420 nan 0.000 0.212 112 P C 1.100 178.280 177.300 -0.200 0.000 1.178 112 P CA 1.646 64.572 63.100 -0.290 0.000 0.915 112 P CB -0.193 31.399 31.700 -0.181 0.000 0.788 113 R N -0.602 119.794 120.500 -0.172 0.000 2.346 113 R HA 0.106 4.446 4.340 -0.000 0.000 0.199 113 R C 0.489 176.726 176.300 -0.106 0.000 1.015 113 R CA 0.203 56.236 56.100 -0.112 0.000 1.058 113 R CB -1.160 29.085 30.300 -0.091 0.000 0.921 113 R HN 0.171 nan 8.270 nan 0.000 0.475 114 I N 4.052 124.537 120.570 -0.141 0.000 2.517 114 I HA 0.005 4.175 4.170 -0.000 0.000 0.285 114 I C 0.057 176.197 176.117 0.038 0.000 1.106 114 I CA -0.676 60.588 61.300 -0.059 0.000 1.402 114 I CB 0.498 38.478 38.000 -0.033 0.000 1.399 114 I HN 0.222 nan 8.210 nan 0.000 0.535 115 R N 5.879 126.393 120.500 0.023 0.000 2.494 115 R HA -0.062 4.278 4.340 -0.000 0.000 0.291 115 R C 0.088 176.430 176.300 0.070 0.000 0.953 115 R CA -0.095 56.026 56.100 0.034 0.000 1.098 115 R CB -0.705 29.604 30.300 0.016 0.000 0.911 115 R HN 0.524 nan 8.270 nan 0.000 0.407 116 D N 0.801 121.241 120.400 0.066 0.000 2.702 116 D HA -0.253 4.387 4.640 -0.000 0.000 0.233 116 D C -0.504 175.854 176.300 0.097 0.000 1.164 116 D CA 0.726 54.766 54.000 0.065 0.000 0.638 116 D CB -0.809 40.009 40.800 0.031 0.000 1.041 116 D HN 0.540 nan 8.370 nan 0.000 0.422 117 F N 0.242 120.182 119.950 -0.018 0.000 2.626 117 F HA 0.054 4.581 4.527 -0.000 0.000 0.354 117 F C 1.538 177.335 175.800 -0.005 0.000 1.168 117 F CA 0.571 58.561 58.000 -0.017 0.000 1.368 117 F CB 0.513 39.495 39.000 -0.030 0.000 1.092 117 F HN -0.123 nan 8.300 nan 0.000 0.612 118 R N 1.911 121.940 120.500 -0.786 0.000 2.519 118 R HA 0.367 4.707 4.340 -0.000 0.000 0.375 118 R C -0.446 175.435 176.300 -0.698 0.000 0.926 118 R CA 0.113 55.906 56.100 -0.511 0.000 1.166 118 R CB 0.743 30.894 30.300 -0.249 0.000 1.626 118 R HN 1.005 nan 8.270 nan 0.000 0.529 119 G N 1.199 109.024 108.800 -1.624 0.000 2.911 119 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 119 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 119 G C -0.644 173.992 174.900 -0.439 0.000 1.136 119 G CA -1.146 43.441 45.100 -0.855 0.000 0.764 119 G HN 0.078 nan 8.290 nan 0.000 0.626 120 L N 1.048 122.216 121.223 -0.092 0.000 2.615 120 L HA 0.014 4.354 4.340 -0.000 0.000 0.284 120 L C 1.355 178.366 176.870 0.235 0.000 1.237 120 L CA -0.029 54.871 54.840 0.100 0.000 0.905 120 L CB 0.156 42.218 42.059 0.005 0.000 1.149 120 L HN 0.721 nan 8.230 nan 0.000 0.499 121 N N 5.301 124.143 118.700 0.237 0.000 2.365 121 N HA -0.015 4.725 4.740 -0.000 0.000 0.265 121 N C -1.320 174.432 175.510 0.405 0.000 1.288 121 N CA -1.015 52.172 53.050 0.228 0.000 0.869 121 N CB 0.806 39.364 38.487 0.117 0.000 1.071 121 N HN 0.422 nan 8.380 nan 0.000 0.480 122 P HA -0.119 nan 4.420 nan 0.000 0.225 122 P C -0.331 177.181 177.300 0.353 0.000 1.148 122 P CA 1.361 64.688 63.100 0.378 0.000 0.779 122 P CB 0.133 31.963 31.700 0.216 0.000 0.780 123 N N -1.011 117.831 118.700 0.237 0.000 2.280 123 N HA 0.049 4.789 4.740 -0.000 0.000 0.192 123 N C 0.987 176.558 175.510 0.101 0.000 1.109 123 N CA -0.047 53.110 53.050 0.177 0.000 0.855 123 N CB -0.058 38.491 38.487 0.103 0.000 0.974 123 N HN -0.055 nan 8.380 nan 0.000 0.482 124 S N 0.405 116.094 115.700 -0.019 0.000 2.727 124 S HA 0.094 4.564 4.470 -0.000 0.000 0.226 124 S C -0.142 174.216 174.600 -0.405 0.000 0.963 124 S CA 0.295 58.287 58.200 -0.347 0.000 0.950 124 S CB -0.369 62.341 63.200 -0.817 0.000 0.779 124 S HN 0.214 nan 8.310 nan 0.000 0.532 125 F N 2.416 122.446 119.950 0.133 0.000 2.404 125 F HA 0.229 4.756 4.527 -0.000 0.000 0.345 125 F C 0.763 176.591 175.800 0.046 0.000 1.110 125 F CA -1.387 56.693 58.000 0.133 0.000 1.130 125 F CB 0.721 39.809 39.000 0.146 0.000 1.129 125 F HN 0.061 nan 8.300 nan 0.000 0.500 126 D N 1.073 121.591 120.400 0.196 0.000 2.676 126 D HA 0.211 4.851 4.640 -0.000 0.000 0.239 126 D C 1.524 177.878 176.300 0.089 0.000 1.213 126 D CA 0.264 54.322 54.000 0.098 0.000 0.835 126 D CB -0.053 40.780 40.800 0.054 0.000 1.009 126 D HN 0.769 nan 8.370 nan 0.000 0.479 127 G N 0.084 108.947 108.800 0.106 0.000 2.609 127 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.235 127 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.235 127 G C 0.645 175.569 174.900 0.040 0.000 1.177 127 G CA 0.290 45.426 45.100 0.060 0.000 0.707 127 G HN 0.599 nan 8.290 nan 0.000 0.513 128 R N 1.552 122.081 120.500 0.049 0.000 2.549 128 R HA 0.493 4.833 4.340 -0.000 0.000 0.259 128 R C 1.160 177.492 176.300 0.053 0.000 1.095 128 R CA 0.155 56.274 56.100 0.031 0.000 1.148 128 R CB 0.438 30.754 30.300 0.027 0.000 1.181 128 R HN 0.435 nan 8.270 nan 0.000 0.571 129 G N 2.563 111.375 108.800 0.021 0.000 2.991 129 G HA2 0.017 3.977 3.960 -0.000 0.000 0.262 129 G HA3 0.017 3.977 3.960 -0.000 0.000 0.262 129 G C -0.503 174.455 174.900 0.097 0.000 0.765 129 G CA -0.041 45.073 45.100 0.022 0.000 2.051 129 G HN 0.451 nan 8.290 nan 0.000 0.602 130 N N -0.419 118.405 118.700 0.207 0.000 2.396 130 N HA 0.427 5.167 4.740 -0.000 0.000 0.275 130 N C -1.909 173.833 175.510 0.386 0.000 1.218 130 N CA -0.593 52.596 53.050 0.233 0.000 0.812 130 N CB 2.245 40.804 38.487 0.120 0.000 1.592 130 N HN 0.230 nan 8.380 nan 0.000 0.480 131 Y N 0.388 120.755 120.300 0.113 0.000 2.492 131 Y HA 0.469 5.019 4.550 -0.000 0.000 0.346 131 Y C -1.205 174.676 175.900 -0.032 0.000 0.997 131 Y CA -0.514 57.545 58.100 -0.069 0.000 1.025 131 Y CB 1.534 39.904 38.460 -0.150 0.000 1.263 131 Y HN 0.522 nan 8.280 nan 0.000 0.454 132 N N 5.383 123.700 118.700 -0.638 0.000 2.525 132 N HA 0.783 5.523 4.740 -0.000 0.000 0.270 132 N C -2.042 173.163 175.510 -0.507 0.000 1.321 132 N CA -1.006 51.834 53.050 -0.350 0.000 0.797 132 N CB 3.105 41.467 38.487 -0.209 0.000 1.529 132 N HN 0.608 nan 8.380 nan 0.000 0.491 133 L N -3.349 117.769 121.223 -0.176 0.000 2.591 133 L HA 0.744 5.084 4.340 -0.000 0.000 0.257 133 L C -0.502 176.360 176.870 -0.013 0.000 0.935 133 L CA -0.987 53.797 54.840 -0.093 0.000 0.873 133 L CB 1.635 43.730 42.059 0.061 0.000 1.397 133 L HN 0.585 nan 8.230 nan 0.000 0.414 134 G N 1.749 110.541 108.800 -0.013 0.000 2.451 134 G HA2 0.725 4.685 3.960 -0.000 0.000 0.303 134 G HA3 0.725 4.685 3.960 -0.000 0.000 0.303 134 G C -1.227 173.684 174.900 0.018 0.000 1.166 134 G CA -0.630 44.472 45.100 0.003 0.000 0.884 134 G HN 0.471 nan 8.290 nan 0.000 0.514 135 L N 0.559 121.786 121.223 0.007 0.000 2.455 135 L HA 0.513 4.853 4.340 -0.000 0.000 0.264 135 L C 0.633 177.486 176.870 -0.028 0.000 0.968 135 L CA -0.827 54.003 54.840 -0.017 0.000 0.827 135 L CB 2.082 44.111 42.059 -0.050 0.000 1.317 135 L HN 0.437 nan 8.230 nan 0.000 0.407 136 R N 1.020 121.501 120.500 -0.032 0.000 0.731 136 R HA 0.227 4.567 4.340 -0.000 0.000 0.058 136 R C -0.459 175.809 176.300 -0.053 0.000 0.705 136 R CA -0.433 55.649 56.100 -0.031 0.000 2.145 136 R CB -0.260 30.029 30.300 -0.018 0.000 0.622 136 R HN 0.647 nan 8.270 nan 0.000 0.779 137 E N 2.765 122.936 120.200 -0.048 0.000 3.311 137 E HA -0.177 4.173 4.350 -0.000 0.000 0.264 137 E C 1.095 177.624 176.600 -0.118 0.000 0.875 137 E CA 0.345 56.710 56.400 -0.057 0.000 0.969 137 E CB 0.165 29.840 29.700 -0.042 0.000 0.910 137 E HN 0.342 nan 8.360 nan 0.000 0.548 138 Q N 3.607 123.350 119.800 -0.096 0.000 2.425 138 Q HA -0.082 4.258 4.340 -0.000 0.000 0.204 138 Q C 1.393 177.306 176.000 -0.144 0.000 0.933 138 Q CA 0.679 56.397 55.803 -0.143 0.000 0.939 138 Q CB -0.059 28.674 28.738 -0.007 0.000 1.044 138 Q HN 0.685 nan 8.270 nan 0.000 0.513 139 L N -0.659 120.517 121.223 -0.078 0.000 2.465 139 L HA 0.090 4.430 4.340 -0.000 0.000 0.224 139 L C 1.699 178.535 176.870 -0.057 0.000 1.145 139 L CA 0.815 55.648 54.840 -0.013 0.000 0.834 139 L CB -1.135 40.956 42.059 0.055 0.000 0.944 139 L HN 0.135 nan 8.230 nan 0.000 0.451 140 I N -3.645 116.805 120.570 -0.199 0.000 3.555 140 I HA 0.190 4.360 4.170 -0.000 0.000 0.304 140 I C -0.098 175.898 176.117 -0.201 0.000 1.246 140 I CA 0.336 61.500 61.300 -0.226 0.000 1.220 140 I CB -1.400 36.425 38.000 -0.292 0.000 1.001 140 I HN -0.098 nan 8.210 nan 0.000 0.513 141 F N 2.393 122.322 119.950 -0.035 0.000 2.458 141 F HA 0.522 5.049 4.527 -0.000 0.000 0.330 141 F C -1.135 174.641 175.800 -0.040 0.000 1.082 141 F CA -3.083 54.886 58.000 -0.053 0.000 0.995 141 F CB 0.827 39.822 39.000 -0.008 0.000 1.170 141 F HN -0.179 nan 8.300 nan 0.000 0.478 142 P HA -0.249 nan 4.420 nan 0.000 0.203 142 P C 1.059 178.396 177.300 0.062 0.000 1.002 142 P CA 2.122 65.257 63.100 0.058 0.000 0.964 142 P CB 0.015 31.715 31.700 -0.001 0.000 0.727 143 E N -0.573 119.656 120.200 0.049 0.000 2.333 143 E HA -0.142 4.208 4.350 -0.000 0.000 0.200 143 E C 0.945 177.582 176.600 0.062 0.000 1.010 143 E CA 0.598 57.025 56.400 0.045 0.000 0.841 143 E CB -0.864 28.856 29.700 0.034 0.000 0.757 143 E HN 0.229 nan 8.360 nan 0.000 0.508 144 I N 4.176 124.802 120.570 0.093 0.000 2.581 144 I HA -0.034 4.136 4.170 -0.000 0.000 0.285 144 I C 0.681 176.846 176.117 0.080 0.000 1.129 144 I CA 0.349 61.704 61.300 0.093 0.000 1.397 144 I CB 0.083 38.159 38.000 0.127 0.000 1.399 144 I HN -0.002 nan 8.210 nan 0.000 0.537 145 T N 5.016 119.610 114.554 0.067 0.000 2.849 145 T HA 0.116 4.466 4.350 -0.000 0.000 0.284 145 T C 0.903 175.666 174.700 0.104 0.000 1.004 145 T CA -0.366 61.782 62.100 0.079 0.000 1.021 145 T CB 1.324 70.225 68.868 0.055 0.000 1.013 145 T HN 0.509 nan 8.240 nan 0.000 0.527 146 Y N 1.726 122.029 120.300 0.005 0.000 2.176 146 Y HA -0.011 4.539 4.550 -0.000 0.000 0.291 146 Y C 2.101 178.002 175.900 0.002 0.000 1.122 146 Y CA 1.854 59.955 58.100 0.001 0.000 1.128 146 Y CB -0.631 37.828 38.460 -0.003 0.000 1.005 146 Y HN 0.838 nan 8.280 nan 0.000 0.509 147 D N -0.794 119.588 120.400 -0.030 0.000 2.403 147 D HA -0.175 4.465 4.640 -0.000 0.000 0.227 147 D C 1.645 177.875 176.300 -0.116 0.000 0.995 147 D CA 0.807 54.741 54.000 -0.110 0.000 0.928 147 D CB -0.331 40.473 40.800 0.006 0.000 0.887 147 D HN 0.309 nan 8.370 nan 0.000 0.529 148 M N 0.722 120.264 119.600 -0.097 0.000 2.357 148 M HA 0.115 4.595 4.480 -0.000 0.000 0.266 148 M C 0.281 176.528 176.300 -0.089 0.000 1.095 148 M CA 0.301 55.563 55.300 -0.063 0.000 1.156 148 M CB 0.328 32.917 32.600 -0.019 0.000 1.365 148 M HN 0.077 nan 8.290 nan 0.000 0.447 149 V N 0.609 120.440 119.914 -0.138 0.000 2.470 149 V HA 0.211 4.331 4.120 -0.000 0.000 0.276 149 V C 0.270 176.274 176.094 -0.149 0.000 1.040 149 V CA -0.232 61.992 62.300 -0.127 0.000 1.008 149 V CB 0.047 31.795 31.823 -0.125 0.000 0.990 149 V HN 0.529 nan 8.190 nan 0.000 0.477 150 D N 3.179 123.522 120.400 -0.094 0.000 2.349 150 D HA 0.417 5.057 4.640 -0.000 0.000 0.214 150 D C 0.472 176.732 176.300 -0.067 0.000 1.063 150 D CA 0.792 54.743 54.000 -0.082 0.000 0.847 150 D CB 0.847 41.613 40.800 -0.057 0.000 0.933 150 D HN 1.008 nan 8.370 nan 0.000 0.513 151 A N 0.139 122.922 122.820 -0.062 0.000 2.605 151 A HA 0.457 4.777 4.320 -0.000 0.000 0.294 151 A C -0.713 176.848 177.584 -0.039 0.000 1.062 151 A CA -0.735 51.275 52.037 -0.045 0.000 0.682 151 A CB 0.653 19.632 19.000 -0.035 0.000 1.278 151 A HN 0.081 nan 8.150 nan 0.000 0.410 152 L N 2.258 123.464 121.223 -0.028 0.000 2.939 152 L HA 0.135 4.475 4.340 -0.000 0.000 0.239 152 L C 1.006 177.864 176.870 -0.019 0.000 1.325 152 L CA -0.101 54.727 54.840 -0.019 0.000 1.170 152 L CB -0.771 41.283 42.059 -0.007 0.000 1.538 152 L HN 0.730 nan 8.230 nan 0.000 0.452 153 R N -0.312 120.176 120.500 -0.020 0.000 2.402 153 R HA 0.225 4.565 4.340 -0.000 0.000 0.331 153 R C 0.584 176.877 176.300 -0.012 0.000 1.040 153 R CA 0.033 56.123 56.100 -0.017 0.000 0.980 153 R CB 0.119 30.409 30.300 -0.017 0.000 0.967 153 R HN 0.163 nan 8.270 nan 0.000 0.440 154 G N 3.367 112.158 108.800 -0.015 0.000 2.735 154 G HA2 0.491 4.451 3.960 -0.000 0.000 0.192 154 G HA3 0.491 4.451 3.960 -0.000 0.000 0.192 154 G C -0.087 174.815 174.900 0.003 0.000 1.547 154 G CA 0.078 45.169 45.100 -0.016 0.000 1.080 154 G HN 0.763 nan 8.290 nan 0.000 0.569 155 M N -2.295 117.310 119.600 0.008 0.000 3.274 155 M HA 0.381 4.861 4.480 -0.000 0.000 0.248 155 M C -2.692 173.626 176.300 0.031 0.000 0.778 155 M CA -1.076 54.238 55.300 0.023 0.000 0.843 155 M CB 0.742 33.371 32.600 0.048 0.000 1.507 155 M HN 0.584 nan 8.290 nan 0.000 0.581 156 D N 0.524 120.944 120.400 0.032 0.000 2.581 156 D HA 0.875 5.515 4.640 -0.000 0.000 0.232 156 D C -0.803 175.520 176.300 0.038 0.000 1.143 156 D CA -0.535 53.484 54.000 0.032 0.000 0.881 156 D CB 1.654 42.457 40.800 0.004 0.000 1.500 156 D HN 1.124 nan 8.370 nan 0.000 0.458 157 I N -3.350 117.250 120.570 0.050 0.000 2.969 157 I HA 0.935 5.105 4.170 -0.000 0.000 0.307 157 I C -1.362 174.781 176.117 0.044 0.000 1.149 157 I CA -1.446 59.886 61.300 0.054 0.000 1.008 157 I CB 2.198 40.269 38.000 0.117 0.000 1.232 157 I HN 0.602 nan 8.210 nan 0.000 0.435 158 A N 3.343 126.185 122.820 0.036 0.000 2.435 158 A HA 0.802 5.122 4.320 -0.000 0.000 0.304 158 A C -1.404 176.220 177.584 0.067 0.000 1.064 158 A CA -0.737 51.323 52.037 0.038 0.000 0.727 158 A CB 2.116 21.118 19.000 0.003 0.000 1.284 158 A HN 1.016 nan 8.150 nan 0.000 0.415 159 V N 2.982 122.962 119.914 0.110 0.000 2.577 159 V HA 0.682 4.802 4.120 -0.000 0.000 0.303 159 V C -1.114 175.027 176.094 0.079 0.000 1.042 159 V CA -0.406 61.955 62.300 0.102 0.000 0.872 159 V CB 1.617 33.548 31.823 0.181 0.000 0.998 159 V HN 0.874 nan 8.190 nan 0.000 0.423 160 V N 5.674 125.602 119.914 0.025 0.000 2.612 160 V HA 0.666 4.786 4.120 -0.000 0.000 0.301 160 V C 0.568 176.658 176.094 -0.007 0.000 1.046 160 V CA -0.227 62.083 62.300 0.018 0.000 0.946 160 V CB 1.875 33.699 31.823 0.002 0.000 1.003 160 V HN 1.005 nan 8.190 nan 0.000 0.459 161 T N 1.090 115.644 114.554 0.000 0.000 2.938 161 T HA 0.357 4.707 4.350 -0.000 0.000 0.285 161 T C 0.995 175.686 174.700 -0.015 0.000 1.028 161 T CA 0.170 62.255 62.100 -0.025 0.000 1.005 161 T CB 1.580 70.427 68.868 -0.034 0.000 1.157 161 T HN 0.890 nan 8.240 nan 0.000 0.550 162 T N -2.099 112.443 114.554 -0.018 0.000 3.069 162 T HA 0.499 4.849 4.350 -0.000 0.000 0.252 162 T C 0.832 175.511 174.700 -0.035 0.000 1.053 162 T CA -0.183 61.912 62.100 -0.008 0.000 0.964 162 T CB -0.191 68.691 68.868 0.025 0.000 1.005 162 T HN 0.728 nan 8.240 nan 0.000 0.532 163 A N 1.194 123.980 122.820 -0.057 0.000 2.386 163 A HA 0.418 4.738 4.320 -0.000 0.000 0.246 163 A C 1.143 178.691 177.584 -0.061 0.000 1.089 163 A CA -0.324 51.662 52.037 -0.084 0.000 0.790 163 A CB 0.407 19.339 19.000 -0.113 0.000 1.042 163 A HN 0.476 nan 8.150 nan 0.000 0.497 164 E N -0.625 119.534 120.200 -0.068 0.000 2.094 164 E HA 0.021 4.371 4.350 -0.000 0.000 0.193 164 E C 0.667 177.234 176.600 -0.054 0.000 0.950 164 E CA 1.019 57.391 56.400 -0.047 0.000 0.842 164 E CB -0.103 29.575 29.700 -0.036 0.000 0.816 164 E HN 0.883 nan 8.360 nan 0.000 0.465 165 T N 0.534 115.038 114.554 -0.083 0.000 2.847 165 T HA 0.075 4.425 4.350 -0.000 0.000 0.279 165 T C 0.450 175.072 174.700 -0.131 0.000 0.984 165 T CA -0.514 61.531 62.100 -0.091 0.000 0.988 165 T CB 0.920 69.730 68.868 -0.097 0.000 1.040 165 T HN -0.043 nan 8.240 nan 0.000 0.528 166 D N -0.752 119.563 120.400 -0.143 0.000 2.349 166 D HA 0.089 4.729 4.640 -0.000 0.000 0.214 166 D C 1.144 177.215 176.300 -0.382 0.000 1.063 166 D CA -0.022 53.825 54.000 -0.256 0.000 0.847 166 D CB -0.093 40.586 40.800 -0.203 0.000 0.933 166 D HN 0.610 nan 8.370 nan 0.000 0.513 167 E N 1.440 121.497 120.200 -0.239 0.000 2.072 167 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 167 E C 1.777 178.312 176.600 -0.108 0.000 0.982 167 E CA 1.011 57.310 56.400 -0.167 0.000 0.803 167 E CB -0.136 29.541 29.700 -0.038 0.000 0.755 167 E HN 0.472 nan 8.360 nan 0.000 0.453 168 E N 0.667 120.727 120.200 -0.234 0.000 2.110 168 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 168 E C 2.063 178.580 176.600 -0.139 0.000 0.988 168 E CA 1.082 57.299 56.400 -0.305 0.000 0.804 168 E CB -0.212 29.184 29.700 -0.506 0.000 0.745 168 E HN 0.267 nan 8.360 nan 0.000 0.458 169 A N 1.765 124.444 122.820 -0.235 0.000 1.929 169 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 169 A C 2.170 179.531 177.584 -0.373 0.000 1.176 169 A CA 1.422 53.309 52.037 -0.250 0.000 0.628 169 A CB -0.322 18.538 19.000 -0.232 0.000 0.816 169 A HN 0.021 nan 8.150 nan 0.000 0.444 170 R N 0.511 120.636 120.500 -0.626 0.000 2.070 170 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 170 R C 2.193 178.340 176.300 -0.255 0.000 1.138 170 R CA 2.232 57.933 56.100 -0.664 0.000 0.936 170 R CB -1.147 28.747 30.300 -0.677 0.000 0.839 170 R HN 0.357 nan 8.270 nan 0.000 0.429 171 A N 0.910 123.677 122.820 -0.089 0.000 1.873 171 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 171 A C 2.232 179.864 177.584 0.080 0.000 1.193 171 A CA 1.822 53.893 52.037 0.056 0.000 0.629 171 A CB -1.051 18.098 19.000 0.248 0.000 0.826 171 A HN 0.444 nan 8.150 nan 0.000 0.447 172 L N -0.327 120.938 121.223 0.070 0.000 1.990 172 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 172 L C 2.351 179.229 176.870 0.013 0.000 1.072 172 L CA 2.091 56.958 54.840 0.046 0.000 0.755 172 L CB -0.334 41.708 42.059 -0.028 0.000 0.889 172 L HN 0.431 nan 8.230 nan 0.000 0.432 173 L N -0.899 120.294 121.223 -0.051 0.000 2.072 173 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 173 L C 2.623 179.665 176.870 0.287 0.000 1.079 173 L CA 1.266 56.023 54.840 -0.137 0.000 0.752 173 L CB -0.713 41.135 42.059 -0.351 0.000 0.906 173 L HN 0.370 nan 8.230 nan 0.000 0.436 174 E N 0.446 120.874 120.200 0.381 0.000 2.038 174 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 174 E C 2.327 179.093 176.600 0.277 0.000 1.000 174 E CA 1.311 57.958 56.400 0.412 0.000 0.803 174 E CB -0.232 29.628 29.700 0.267 0.000 0.750 174 E HN 0.466 nan 8.360 nan 0.000 0.448 175 L N 0.574 121.916 121.223 0.199 0.000 2.042 175 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 175 L C 2.442 179.433 176.870 0.201 0.000 1.076 175 L CA 0.915 55.856 54.840 0.169 0.000 0.749 175 L CB -0.425 41.720 42.059 0.144 0.000 0.893 175 L HN 0.141 nan 8.230 nan 0.000 0.432 176 L N -0.052 121.319 121.223 0.247 0.000 2.622 176 L HA 0.007 4.347 4.340 -0.000 0.000 0.233 176 L C 1.272 178.339 176.870 0.328 0.000 1.156 176 L CA 0.667 55.688 54.840 0.303 0.000 0.866 176 L CB -0.495 41.771 42.059 0.345 0.000 0.980 176 L HN 0.550 nan 8.230 nan 0.000 0.448 177 G N -1.175 107.801 108.800 0.293 0.000 2.131 177 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.201 177 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.201 177 G C -0.058 174.912 174.900 0.116 0.000 1.000 177 G CA -0.749 44.457 45.100 0.176 0.000 0.680 177 G HN 0.106 nan 8.290 nan 0.000 0.514 178 F N 2.608 122.557 119.950 -0.002 0.000 2.439 178 F HA 0.363 4.890 4.527 -0.000 0.000 0.356 178 F C -1.324 174.302 175.800 -0.291 0.000 1.161 178 F CA -2.499 55.371 58.000 -0.217 0.000 1.151 178 F CB 0.991 39.782 39.000 -0.349 0.000 1.222 178 F HN -0.067 nan 8.300 nan 0.000 0.558 179 P HA 0.027 nan 4.420 nan 0.000 0.269 179 P C -0.684 176.575 177.300 -0.068 0.000 1.263 179 P CA 0.309 63.437 63.100 0.046 0.000 0.813 179 P CB -0.027 31.793 31.700 0.201 0.000 0.868 180 F N 2.058 122.096 119.950 0.146 0.000 2.385 180 F HA 0.375 4.901 4.527 -0.000 0.000 0.336 180 F C 2.181 178.007 175.800 0.042 0.000 1.100 180 F CA -0.576 57.488 58.000 0.107 0.000 1.116 180 F CB 1.274 40.351 39.000 0.130 0.000 1.166 180 F HN 0.204 nan 8.300 nan 0.000 0.511 181 R N 1.714 122.329 120.500 0.192 0.000 2.237 181 R HA -0.058 4.282 4.340 -0.000 0.000 0.219 181 R C 0.055 176.422 176.300 0.112 0.000 1.080 181 R CA 0.815 56.957 56.100 0.071 0.000 0.995 181 R CB -0.051 30.260 30.300 0.017 0.000 0.875 181 R HN 0.746 nan 8.270 nan 0.000 0.462 182 K N 0.000 120.510 120.400 0.184 0.000 2.780 182 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 182 K CA 0.000 56.360 56.287 0.122 0.000 0.838 182 K CB 0.000 32.559 32.500 0.099 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543