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 3hru_1_B DATA FIRST_RESID 6 DATA SEQUENCE EDYLKCLYEL GTXXNKITNK EIAQLMQVXX XXXXXMMKKL LAEELLIKDK DATA SEQUENCE KAGYLLTDLG LKLVSDLYRK HRLIEVFLVH HLGYTTEEIH EEAEVLEHTV DATA SEQUENCE SDHFVERLDQ LLDYPKACPH GGTIPAKGEL LVEKHKLTLE EAKEKGDYIL DATA SEQUENCE ARVHDNFDLL TYLERNGLQV GKTIRFLGYD DFSHLYSLEV DGQEIQLAQP DATA SEQUENCE IAQQIYVEKI 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.647 176.600 0.079 0.000 1.382 6 E CA 0.000 56.431 56.400 0.052 0.000 0.976 6 E CB 0.000 29.718 29.700 0.029 0.000 0.812 7 D N 0.384 120.843 120.400 0.099 0.000 2.317 7 D HA -0.047 4.593 4.640 -0.000 0.000 0.211 7 D C 1.607 177.946 176.300 0.066 0.000 0.966 7 D CA 0.772 54.814 54.000 0.069 0.000 0.876 7 D CB 0.183 41.004 40.800 0.033 0.000 0.927 7 D HN 0.146 nan 8.370 nan 0.000 0.519 8 Y N 1.289 121.587 120.300 -0.005 0.000 2.286 8 Y HA 0.024 4.574 4.550 -0.000 0.000 0.293 8 Y C 2.478 178.382 175.900 0.006 0.000 1.124 8 Y CA 0.412 58.507 58.100 -0.008 0.000 1.178 8 Y CB -0.281 38.156 38.460 -0.038 0.000 1.010 8 Y HN -0.133 nan 8.280 nan 0.000 0.536 9 L N 0.061 121.374 121.223 0.150 0.000 2.043 9 L HA -0.323 4.017 4.340 -0.000 0.000 0.212 9 L C 2.195 179.128 176.870 0.105 0.000 1.075 9 L CA 1.748 56.647 54.840 0.100 0.000 0.752 9 L CB -0.699 41.399 42.059 0.065 0.000 0.891 9 L HN 0.218 nan 8.230 nan 0.000 0.432 10 K N -0.451 120.008 120.400 0.099 0.000 2.059 10 K HA -0.280 4.040 4.320 -0.000 0.000 0.212 10 K C 2.311 179.003 176.600 0.153 0.000 1.050 10 K CA 1.946 58.316 56.287 0.138 0.000 0.927 10 K CB -1.008 31.565 32.500 0.122 0.000 0.714 10 K HN 0.408 nan 8.250 nan 0.000 0.447 11 C N 1.222 120.562 119.300 0.065 0.000 2.432 11 C HA -0.047 4.413 4.460 -0.000 0.000 0.277 11 C C 2.420 177.457 174.990 0.078 0.000 1.249 11 C CA 0.459 59.500 59.018 0.038 0.000 1.725 11 C CB -0.897 26.793 27.740 -0.083 0.000 2.028 11 C HN 0.373 nan 8.230 nan 0.000 0.477 12 L N 0.076 121.354 121.223 0.092 0.000 2.191 12 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 12 L C 2.229 179.167 176.870 0.114 0.000 1.103 12 L CA 1.810 56.706 54.840 0.095 0.000 0.769 12 L CB -1.206 40.903 42.059 0.084 0.000 0.908 12 L HN 0.626 nan 8.230 nan 0.000 0.438 13 Y N -0.654 119.656 120.300 0.017 0.000 2.475 13 Y HA -0.055 4.495 4.550 -0.000 0.000 0.289 13 Y C 2.294 178.205 175.900 0.018 0.000 1.121 13 Y CA 0.891 58.985 58.100 -0.009 0.000 1.257 13 Y CB 0.246 38.658 38.460 -0.080 0.000 1.026 13 Y HN 0.127 nan 8.280 nan 0.000 0.555 14 E N 0.477 120.685 120.200 0.012 0.000 2.051 14 E HA -0.067 4.283 4.350 -0.000 0.000 0.189 14 E C 1.899 178.473 176.600 -0.043 0.000 0.979 14 E CA 1.331 57.733 56.400 0.003 0.000 0.803 14 E CB -0.254 29.543 29.700 0.161 0.000 0.761 14 E HN 0.582 nan 8.360 nan 0.000 0.451 15 L N -0.978 120.233 121.223 -0.019 0.000 2.478 15 L HA 0.217 4.556 4.340 -0.000 0.000 0.223 15 L C 2.114 178.957 176.870 -0.045 0.000 1.140 15 L CA 1.215 56.042 54.840 -0.022 0.000 0.842 15 L CB -1.266 40.796 42.059 0.004 0.000 0.953 15 L HN -0.047 nan 8.230 nan 0.000 0.452 16 G N 0.035 108.782 108.800 -0.088 0.000 2.440 16 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 16 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 16 G C 0.889 175.727 174.900 -0.104 0.000 1.154 16 G CA 1.113 46.154 45.100 -0.098 0.000 0.767 16 G HN 0.453 nan 8.290 nan 0.000 0.552 21 K N 0.165 120.568 120.400 0.006 0.000 2.562 21 K HA 0.467 4.786 4.320 -0.000 0.000 0.267 21 K C -2.005 174.614 176.600 0.032 0.000 0.938 21 K CA -0.587 55.708 56.287 0.014 0.000 0.840 21 K CB 2.651 35.156 32.500 0.008 0.000 1.390 21 K HN 0.159 nan 8.250 nan 0.000 0.428 22 I N 2.375 122.977 120.570 0.052 0.000 2.433 22 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 22 I C 0.027 176.210 176.117 0.110 0.000 1.001 22 I CA -0.459 60.900 61.300 0.099 0.000 1.119 22 I CB 1.564 39.672 38.000 0.179 0.000 1.289 22 I HN 0.543 nan 8.210 nan 0.000 0.438 23 T N 4.279 118.897 114.554 0.107 0.000 2.912 23 T HA 0.358 4.708 4.350 -0.000 0.000 0.288 23 T C 1.121 175.898 174.700 0.130 0.000 1.030 23 T CA -0.636 61.524 62.100 0.099 0.000 1.020 23 T CB 1.652 70.556 68.868 0.060 0.000 1.056 23 T HN 0.442 nan 8.240 nan 0.000 0.480 24 N N 0.213 118.989 118.700 0.128 0.000 2.459 24 N HA -0.048 4.692 4.740 -0.000 0.000 0.181 24 N C 1.728 177.283 175.510 0.076 0.000 1.046 24 N CA 0.387 53.505 53.050 0.113 0.000 0.904 24 N CB 0.182 38.733 38.487 0.107 0.000 0.964 24 N HN 0.473 nan 8.380 nan 0.000 0.444 25 K N 1.324 121.761 120.400 0.063 0.000 2.305 25 K HA -0.002 4.318 4.320 -0.000 0.000 0.199 25 K C 1.388 178.016 176.600 0.047 0.000 1.047 25 K CA 0.646 56.962 56.287 0.047 0.000 0.976 25 K CB 0.305 32.826 32.500 0.035 0.000 0.765 25 K HN 0.119 nan 8.250 nan 0.000 0.474 26 E N 0.286 120.519 120.200 0.055 0.000 2.371 26 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 26 E C 1.677 178.311 176.600 0.057 0.000 1.012 26 E CA 0.257 56.685 56.400 0.048 0.000 0.860 26 E CB 0.221 29.950 29.700 0.048 0.000 0.811 26 E HN 0.313 nan 8.360 nan 0.000 0.502 27 I N 0.636 121.257 120.570 0.084 0.000 2.286 27 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 27 I C 2.441 178.638 176.117 0.133 0.000 1.104 27 I CA 0.661 62.038 61.300 0.128 0.000 1.397 27 I CB -0.132 37.962 38.000 0.157 0.000 1.072 27 I HN 0.080 nan 8.210 nan 0.000 0.417 28 A N 0.352 123.231 122.820 0.098 0.000 1.908 28 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 28 A C 2.196 179.810 177.584 0.050 0.000 1.181 28 A CA 1.707 53.793 52.037 0.081 0.000 0.627 28 A CB -0.612 18.421 19.000 0.055 0.000 0.818 28 A HN 0.479 nan 8.150 nan 0.000 0.445 29 Q N -0.944 118.876 119.800 0.033 0.000 2.079 29 Q HA -0.041 4.299 4.340 -0.000 0.000 0.200 29 Q C 1.468 177.467 176.000 -0.003 0.000 0.974 29 Q CA 1.328 57.139 55.803 0.014 0.000 0.840 29 Q CB -0.211 28.533 28.738 0.010 0.000 0.898 29 Q HN 0.570 nan 8.270 nan 0.000 0.430 30 L N -0.595 120.618 121.223 -0.016 0.000 2.592 30 L HA 0.082 4.422 4.340 -0.000 0.000 0.227 30 L C 1.302 178.119 176.870 -0.087 0.000 1.127 30 L CA 0.679 55.492 54.840 -0.044 0.000 0.884 30 L CB 0.334 42.364 42.059 -0.048 0.000 1.065 30 L HN 0.259 nan 8.230 nan 0.000 0.457 31 M N -2.065 117.487 119.600 -0.081 0.000 2.163 31 M HA 0.267 4.747 4.480 -0.000 0.000 0.356 31 M C -0.435 175.862 176.300 -0.004 0.000 0.863 31 M CA 0.045 55.269 55.300 -0.127 0.000 1.113 31 M CB 0.475 32.832 32.600 -0.405 0.000 2.038 31 M HN -0.051 nan 8.290 nan 0.000 0.691 32 Q N 1.118 120.936 119.800 0.030 0.000 2.667 32 Q HA 0.018 4.358 4.340 -0.000 0.000 0.210 32 Q C -0.307 175.735 176.000 0.070 0.000 1.417 32 Q CA 1.108 56.935 55.803 0.041 0.000 0.607 32 Q CB -1.155 27.595 28.738 0.021 0.000 0.739 32 Q HN 0.786 nan 8.270 nan 0.000 0.315 42 M N 0.523 120.011 119.600 -0.188 0.000 1.778 42 M HA -0.422 4.058 4.480 -0.000 0.000 0.274 42 M C 1.495 177.764 176.300 -0.052 0.000 0.477 42 M CA 2.932 58.153 55.300 -0.132 0.000 0.774 42 M CB -2.379 30.163 32.600 -0.096 0.000 1.806 42 M HN 0.673 nan 8.290 nan 0.000 0.379 43 K N -0.238 120.142 120.400 -0.034 0.000 2.280 43 K HA -0.142 4.178 4.320 -0.000 0.000 0.202 43 K C 2.028 178.617 176.600 -0.018 0.000 1.047 43 K CA 1.661 57.941 56.287 -0.011 0.000 0.942 43 K CB 0.001 32.496 32.500 -0.009 0.000 0.739 43 K HN 0.443 nan 8.250 nan 0.000 0.457 44 K N 0.165 120.542 120.400 -0.039 0.000 2.021 44 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 44 K C 1.860 178.443 176.600 -0.028 0.000 1.047 44 K CA 0.727 56.993 56.287 -0.035 0.000 0.943 44 K CB 0.036 32.508 32.500 -0.048 0.000 0.725 44 K HN -0.020 nan 8.250 nan 0.000 0.439 45 L N 1.683 122.880 121.223 -0.044 0.000 2.127 45 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 45 L C 2.212 179.081 176.870 -0.001 0.000 1.089 45 L CA 1.285 56.107 54.840 -0.030 0.000 0.757 45 L CB -0.816 41.206 42.059 -0.060 0.000 0.899 45 L HN 0.340 nan 8.230 nan 0.000 0.434 46 L N -0.763 120.466 121.223 0.009 0.000 2.056 46 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 46 L C 2.384 179.267 176.870 0.022 0.000 1.078 46 L CA 2.055 56.915 54.840 0.034 0.000 0.749 46 L CB -0.832 41.257 42.059 0.049 0.000 0.901 46 L HN 0.315 nan 8.230 nan 0.000 0.433 47 A N -0.930 121.896 122.820 0.010 0.000 2.021 47 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 47 A C 1.869 179.456 177.584 0.005 0.000 1.163 47 A CA 0.634 52.676 52.037 0.007 0.000 0.676 47 A CB -0.310 18.692 19.000 0.002 0.000 0.818 47 A HN 0.503 nan 8.150 nan 0.000 0.453 48 E N 0.000 120.202 120.200 0.002 0.000 2.494 48 E HA 0.046 4.396 4.350 -0.000 0.000 0.193 48 E C -0.531 176.073 176.600 0.008 0.000 1.074 48 E CA 0.009 56.411 56.400 0.003 0.000 0.867 48 E CB -0.176 29.523 29.700 -0.001 0.000 0.924 48 E HN 0.603 nan 8.360 nan 0.000 0.502 49 E N -0.591 119.616 120.200 0.013 0.000 2.539 49 E HA -0.259 4.090 4.350 -0.000 0.000 0.253 49 E C 0.553 177.166 176.600 0.021 0.000 1.145 49 E CA 0.060 56.471 56.400 0.018 0.000 0.738 49 E CB -1.402 28.306 29.700 0.015 0.000 1.308 49 E HN 0.419 nan 8.360 nan 0.000 0.409 50 L N -0.350 120.885 121.223 0.021 0.000 2.416 50 L HA 0.226 4.566 4.340 -0.000 0.000 0.216 50 L C 1.232 178.124 176.870 0.038 0.000 1.098 50 L CA 0.459 55.313 54.840 0.022 0.000 0.840 50 L CB 0.015 42.083 42.059 0.015 0.000 0.981 50 L HN 0.263 nan 8.230 nan 0.000 0.462 51 L N -0.982 120.272 121.223 0.050 0.000 2.403 51 L HA 0.687 5.027 4.340 -0.000 0.000 0.253 51 L C -1.140 175.792 176.870 0.103 0.000 1.045 51 L CA -0.943 53.949 54.840 0.087 0.000 0.845 51 L CB 2.497 44.619 42.059 0.105 0.000 1.447 51 L HN -0.058 nan 8.230 nan 0.000 0.411 52 I N -0.898 119.747 120.570 0.126 0.000 3.145 52 I HA 0.580 4.750 4.170 -0.000 0.000 0.313 52 I C -1.161 175.020 176.117 0.108 0.000 1.122 52 I CA -1.014 60.346 61.300 0.100 0.000 0.987 52 I CB 2.463 40.493 38.000 0.050 0.000 1.236 52 I HN 0.764 nan 8.210 nan 0.000 0.453 53 K N 1.070 121.479 120.400 0.015 0.000 2.156 53 K HA 0.625 4.945 4.320 -0.000 0.000 0.271 53 K C -1.559 174.960 176.600 -0.135 0.000 0.995 53 K CA -0.547 55.648 56.287 -0.153 0.000 0.890 53 K CB 1.877 34.263 32.500 -0.190 0.000 1.073 53 K HN 0.545 nan 8.250 nan 0.000 0.454 54 D N 0.865 121.150 120.400 -0.192 0.000 2.457 54 D HA 0.120 4.760 4.640 -0.000 0.000 0.240 54 D C 0.430 176.649 176.300 -0.135 0.000 1.041 54 D CA -0.809 53.122 54.000 -0.115 0.000 0.861 54 D CB 1.721 42.480 40.800 -0.068 0.000 1.394 54 D HN 0.640 nan 8.370 nan 0.000 0.473 55 K N 2.317 122.666 120.400 -0.086 0.000 2.044 55 K HA -0.028 4.291 4.320 -0.000 0.000 0.204 55 K C 1.659 178.226 176.600 -0.056 0.000 1.045 55 K CA 0.397 56.639 56.287 -0.074 0.000 0.951 55 K CB 0.049 32.519 32.500 -0.051 0.000 0.738 55 K HN 0.215 nan 8.250 nan 0.000 0.443 56 K N 0.915 121.291 120.400 -0.040 0.000 2.057 56 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 56 K C 1.784 178.370 176.600 -0.024 0.000 1.049 56 K CA 1.548 57.819 56.287 -0.026 0.000 0.931 56 K CB -0.072 32.417 32.500 -0.018 0.000 0.714 56 K HN 0.298 nan 8.250 nan 0.000 0.440 57 A N -1.018 121.785 122.820 -0.029 0.000 2.324 57 A HA 0.377 4.697 4.320 -0.000 0.000 0.220 57 A C 1.348 178.924 177.584 -0.013 0.000 1.209 57 A CA 0.787 52.817 52.037 -0.012 0.000 0.918 57 A CB 0.426 19.427 19.000 0.001 0.000 0.959 57 A HN 0.552 nan 8.150 nan 0.000 0.507 58 G N -1.122 107.631 108.800 -0.078 0.000 4.365 58 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.214 58 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.214 58 G C 0.038 174.709 174.900 -0.382 0.000 1.450 58 G CA 0.493 45.492 45.100 -0.168 0.000 0.937 58 G HN 0.692 nan 8.290 nan 0.000 0.625 59 Y N 0.188 120.498 120.300 0.017 0.000 2.396 59 Y HA 0.699 5.249 4.550 -0.000 0.000 0.332 59 Y C 0.073 175.987 175.900 0.023 0.000 1.034 59 Y CA -0.902 57.211 58.100 0.022 0.000 1.057 59 Y CB 1.869 40.348 38.460 0.031 0.000 1.220 59 Y HN 0.363 nan 8.280 nan 0.000 0.440 60 L N 4.593 125.915 121.223 0.166 0.000 2.329 60 L HA 0.521 4.861 4.340 -0.000 0.000 0.279 60 L C -0.652 176.289 176.870 0.119 0.000 1.014 60 L CA -0.927 53.980 54.840 0.112 0.000 0.814 60 L CB 1.679 43.776 42.059 0.064 0.000 1.257 60 L HN 0.509 nan 8.230 nan 0.000 0.424 61 L N 2.360 123.645 121.223 0.104 0.000 2.367 61 L HA 0.195 4.535 4.340 -0.000 0.000 0.275 61 L C 0.987 177.896 176.870 0.064 0.000 1.129 61 L CA -0.216 54.676 54.840 0.087 0.000 0.839 61 L CB 1.172 43.286 42.059 0.092 0.000 1.133 61 L HN 0.702 nan 8.230 nan 0.000 0.453 62 T N -1.817 112.768 114.554 0.053 0.000 2.726 62 T HA -0.022 4.328 4.350 -0.000 0.000 0.294 62 T C 0.804 175.520 174.700 0.027 0.000 1.013 62 T CA -0.343 61.779 62.100 0.037 0.000 0.996 62 T CB 0.786 69.672 68.868 0.031 0.000 1.016 62 T HN 0.682 nan 8.240 nan 0.000 0.529 63 D N -0.714 119.697 120.400 0.019 0.000 2.218 63 D HA -0.060 4.580 4.640 -0.000 0.000 0.204 63 D C 1.786 178.088 176.300 0.003 0.000 0.976 63 D CA 0.363 54.369 54.000 0.010 0.000 0.853 63 D CB -0.162 40.642 40.800 0.007 0.000 0.939 63 D HN 0.354 nan 8.370 nan 0.000 0.481 64 L N -0.020 121.207 121.223 0.006 0.000 2.056 64 L HA 0.087 4.427 4.340 -0.000 0.000 0.207 64 L C 2.144 179.013 176.870 -0.002 0.000 1.078 64 L CA 1.764 56.605 54.840 0.003 0.000 0.749 64 L CB -1.207 40.856 42.059 0.007 0.000 0.901 64 L HN 0.137 nan 8.230 nan 0.000 0.433 65 G N -0.693 108.110 108.800 0.005 0.000 2.736 65 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.214 65 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.214 65 G C 1.629 176.510 174.900 -0.030 0.000 1.327 65 G CA 0.837 45.937 45.100 -0.000 0.000 0.818 65 G HN 0.355 nan 8.290 nan 0.000 0.611 66 L N 0.161 121.366 121.223 -0.029 0.000 2.326 66 L HA -0.245 4.095 4.340 -0.000 0.000 0.218 66 L C 2.963 179.764 176.870 -0.115 0.000 1.098 66 L CA 1.531 56.321 54.840 -0.083 0.000 0.778 66 L CB -0.093 41.950 42.059 -0.026 0.000 0.893 66 L HN 0.214 nan 8.230 nan 0.000 0.440 67 K N -0.576 119.784 120.400 -0.066 0.000 2.005 67 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 67 K C 1.963 178.529 176.600 -0.057 0.000 1.044 67 K CA 1.100 57.354 56.287 -0.055 0.000 0.942 67 K CB -0.697 31.787 32.500 -0.027 0.000 0.727 67 K HN 0.277 nan 8.250 nan 0.000 0.439 68 L N 1.563 122.763 121.223 -0.039 0.000 2.064 68 L HA -0.247 4.093 4.340 -0.000 0.000 0.216 68 L C 2.149 178.995 176.870 -0.041 0.000 1.077 68 L CA 1.357 56.182 54.840 -0.024 0.000 0.766 68 L CB -0.131 41.921 42.059 -0.011 0.000 0.890 68 L HN -0.089 nan 8.230 nan 0.000 0.435 69 V N -1.356 118.496 119.914 -0.103 0.000 2.446 69 V HA -0.186 3.934 4.120 -0.000 0.000 0.244 69 V C 2.588 178.522 176.094 -0.267 0.000 1.039 69 V CA 1.575 63.761 62.300 -0.190 0.000 1.045 69 V CB 0.199 31.821 31.823 -0.336 0.000 0.681 69 V HN 0.626 nan 8.190 nan 0.000 0.459 70 S N -0.287 115.248 115.700 -0.276 0.000 2.507 70 S HA -0.235 4.235 4.470 -0.000 0.000 0.235 70 S C 1.632 176.197 174.600 -0.058 0.000 0.988 70 S CA 1.886 59.952 58.200 -0.223 0.000 0.944 70 S CB -0.385 62.709 63.200 -0.175 0.000 0.762 70 S HN 0.702 nan 8.310 nan 0.000 0.526 71 D N 0.458 120.842 120.400 -0.027 0.000 2.183 71 D HA 0.076 4.716 4.640 -0.000 0.000 0.205 71 D C 1.963 178.306 176.300 0.071 0.000 0.962 71 D CA 0.828 54.842 54.000 0.024 0.000 0.849 71 D CB -0.115 40.697 40.800 0.020 0.000 0.978 71 D HN 0.394 nan 8.370 nan 0.000 0.488 72 L N -0.338 120.940 121.223 0.093 0.000 2.079 72 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 72 L C 1.976 178.985 176.870 0.231 0.000 1.081 72 L CA 1.112 56.045 54.840 0.156 0.000 0.752 72 L CB -0.584 41.578 42.059 0.173 0.000 0.896 72 L HN 0.280 nan 8.230 nan 0.000 0.433 73 Y N -0.511 119.770 120.300 -0.032 0.000 2.314 73 Y HA -0.190 4.360 4.550 -0.000 0.000 0.293 73 Y C 2.918 178.846 175.900 0.046 0.000 1.129 73 Y CA 0.609 58.709 58.100 -0.000 0.000 1.201 73 Y CB -0.043 38.378 38.460 -0.064 0.000 0.999 73 Y HN 0.105 nan 8.280 nan 0.000 0.541 74 R N 1.203 121.803 120.500 0.166 0.000 2.062 74 R HA -0.195 4.145 4.340 -0.000 0.000 0.231 74 R C 2.330 178.669 176.300 0.066 0.000 1.136 74 R CA 1.782 57.937 56.100 0.091 0.000 0.948 74 R CB -0.227 30.110 30.300 0.063 0.000 0.845 74 R HN 0.177 nan 8.270 nan 0.000 0.430 75 K N -0.628 119.816 120.400 0.073 0.000 2.032 75 K HA -0.281 4.039 4.320 -0.000 0.000 0.209 75 K C 2.158 178.777 176.600 0.032 0.000 1.048 75 K CA 2.217 58.534 56.287 0.049 0.000 0.927 75 K CB -0.330 32.202 32.500 0.053 0.000 0.712 75 K HN 0.336 nan 8.250 nan 0.000 0.441 76 H N 0.153 119.195 119.070 -0.046 0.000 2.326 76 H HA 0.009 4.565 4.556 -0.000 0.000 0.301 76 H C 1.962 177.252 175.328 -0.064 0.000 1.081 76 H CA 1.823 57.817 56.048 -0.090 0.000 1.334 76 H CB 0.218 29.880 29.762 -0.168 0.000 1.385 76 H HN 0.141 nan 8.280 nan 0.000 0.504 77 R N -0.281 120.203 120.500 -0.027 0.000 2.115 77 R HA -0.024 4.316 4.340 -0.000 0.000 0.226 77 R C 2.442 178.684 176.300 -0.097 0.000 1.100 77 R CA 1.119 57.181 56.100 -0.065 0.000 0.980 77 R CB -0.086 30.239 30.300 0.041 0.000 0.875 77 R HN 0.346 nan 8.270 nan 0.000 0.445 78 L N 0.465 121.651 121.223 -0.061 0.000 2.005 78 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 78 L C 2.284 179.130 176.870 -0.041 0.000 1.072 78 L CA 0.896 55.704 54.840 -0.054 0.000 0.744 78 L CB -0.415 41.616 42.059 -0.046 0.000 0.895 78 L HN 0.126 nan 8.230 nan 0.000 0.433 79 I N 0.233 120.771 120.570 -0.053 0.000 2.236 79 I HA -0.347 3.823 4.170 -0.000 0.000 0.249 79 I C 2.525 178.597 176.117 -0.076 0.000 1.102 79 I CA 1.677 62.963 61.300 -0.024 0.000 1.365 79 I CB -0.992 36.953 38.000 -0.091 0.000 1.051 79 I HN 0.457 nan 8.210 nan 0.000 0.420 80 E N 0.537 120.618 120.200 -0.198 0.000 2.072 80 E HA -0.145 4.204 4.350 -0.000 0.000 0.191 80 E C 2.331 178.835 176.600 -0.160 0.000 0.985 80 E CA 1.067 57.345 56.400 -0.202 0.000 0.801 80 E CB 0.245 29.792 29.700 -0.255 0.000 0.750 80 E HN 0.267 nan 8.360 nan 0.000 0.452 81 V N 0.945 120.768 119.914 -0.152 0.000 2.358 81 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 81 V C 2.075 178.123 176.094 -0.078 0.000 1.047 81 V CA 1.800 63.963 62.300 -0.227 0.000 1.035 81 V CB -0.671 31.034 31.823 -0.197 0.000 0.658 81 V HN 0.341 nan 8.190 nan 0.000 0.452 82 F N 0.714 120.606 119.950 -0.096 0.000 2.075 82 F HA -0.176 4.351 4.527 -0.000 0.000 0.297 82 F C 2.072 177.846 175.800 -0.043 0.000 1.113 82 F CA 1.717 59.712 58.000 -0.008 0.000 1.218 82 F CB -0.437 38.527 39.000 -0.061 0.000 0.984 82 F HN 0.009 nan 8.300 nan 0.000 0.472 83 L N -0.745 120.316 121.223 -0.270 0.000 2.083 83 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 83 L C 2.325 178.977 176.870 -0.363 0.000 1.083 83 L CA 0.956 55.449 54.840 -0.578 0.000 0.752 83 L CB -0.749 40.929 42.059 -0.635 0.000 0.899 83 L HN 0.099 nan 8.230 nan 0.000 0.433 84 V N -1.122 118.684 119.914 -0.181 0.000 2.300 84 V HA -0.238 3.882 4.120 -0.000 0.000 0.241 84 V C 2.276 178.358 176.094 -0.020 0.000 1.034 84 V CA 1.450 63.717 62.300 -0.055 0.000 1.021 84 V CB -0.528 31.256 31.823 -0.065 0.000 0.662 84 V HN 0.430 nan 8.190 nan 0.000 0.458 85 H N -1.227 117.710 119.070 -0.223 0.000 2.389 85 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 85 H C 2.063 177.021 175.328 -0.617 0.000 1.081 85 H CA 1.775 57.586 56.048 -0.395 0.000 1.345 85 H CB 0.308 29.821 29.762 -0.415 0.000 1.393 85 H HN 0.557 nan 8.280 nan 0.000 0.520 86 H N -1.423 117.565 119.070 -0.136 0.000 3.017 86 H HA 0.189 4.745 4.556 -0.000 0.000 0.255 86 H C 1.453 176.603 175.328 -0.297 0.000 0.990 86 H CA 0.026 55.934 56.048 -0.232 0.000 1.205 86 H CB 0.801 30.408 29.762 -0.257 0.000 1.460 86 H HN 0.095 nan 8.280 nan 0.000 0.478 87 L N -0.388 120.663 121.223 -0.286 0.000 2.640 87 L HA 0.303 4.643 4.340 -0.000 0.000 0.230 87 L C 1.192 178.129 176.870 0.110 0.000 1.123 87 L CA 0.600 55.370 54.840 -0.117 0.000 0.900 87 L CB 0.395 42.323 42.059 -0.219 0.000 1.146 87 L HN 0.549 nan 8.230 nan 0.000 0.484 88 G N -0.781 108.046 108.800 0.046 0.000 2.184 88 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.264 88 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.264 88 G C 0.227 175.212 174.900 0.142 0.000 0.975 88 G CA -0.098 45.041 45.100 0.065 0.000 0.642 88 G HN 0.213 nan 8.290 nan 0.000 0.536 89 Y N 2.016 122.283 120.300 -0.054 0.000 2.960 89 Y HA 0.299 4.849 4.550 -0.000 0.000 0.345 89 Y C 1.741 177.641 175.900 -0.000 0.000 1.277 89 Y CA 0.806 58.895 58.100 -0.019 0.000 1.508 89 Y CB 0.231 38.683 38.460 -0.014 0.000 1.317 89 Y HN 0.449 nan 8.280 nan 0.000 0.639 90 T N -3.233 111.391 114.554 0.116 0.000 2.938 90 T HA 0.321 4.671 4.350 -0.000 0.000 0.285 90 T C 1.094 175.880 174.700 0.143 0.000 1.028 90 T CA -0.192 61.963 62.100 0.091 0.000 1.005 90 T CB 1.152 70.044 68.868 0.041 0.000 1.157 90 T HN 0.603 nan 8.240 nan 0.000 0.550 91 T N -1.625 113.004 114.554 0.126 0.000 2.833 91 T HA -0.088 4.262 4.350 -0.000 0.000 0.269 91 T C 1.545 176.413 174.700 0.279 0.000 1.054 91 T CA 1.179 63.378 62.100 0.165 0.000 1.135 91 T CB -0.455 68.440 68.868 0.046 0.000 0.869 91 T HN 0.720 nan 8.240 nan 0.000 0.466 92 E N 1.344 121.702 120.200 0.262 0.000 2.072 92 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 92 E C 2.239 179.017 176.600 0.296 0.000 0.985 92 E CA 1.129 57.766 56.400 0.395 0.000 0.801 92 E CB 0.029 29.884 29.700 0.260 0.000 0.750 92 E HN 0.729 nan 8.360 nan 0.000 0.452 93 E N 0.091 120.389 120.200 0.163 0.000 2.112 93 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 93 E C 2.219 178.961 176.600 0.236 0.000 0.979 93 E CA 0.580 57.015 56.400 0.057 0.000 0.814 93 E CB -0.113 29.430 29.700 -0.263 0.000 0.762 93 E HN 0.286 nan 8.360 nan 0.000 0.460 94 I N 1.324 122.103 120.570 0.348 0.000 2.394 94 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 94 I C 2.556 178.846 176.117 0.287 0.000 1.136 94 I CA 1.111 62.614 61.300 0.337 0.000 1.425 94 I CB -0.300 37.873 38.000 0.288 0.000 1.079 94 I HN 0.102 nan 8.210 nan 0.000 0.425 95 H N 1.201 120.401 119.070 0.216 0.000 2.353 95 H HA -0.149 4.407 4.556 -0.000 0.000 0.300 95 H C 2.014 177.374 175.328 0.053 0.000 1.090 95 H CA 1.953 58.088 56.048 0.145 0.000 1.327 95 H CB 0.075 29.922 29.762 0.141 0.000 1.383 95 H HN 0.372 nan 8.280 nan 0.000 0.508 96 E N -0.014 120.167 120.200 -0.032 0.000 2.008 96 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 96 E C 2.071 178.658 176.600 -0.022 0.000 0.986 96 E CA 1.366 57.704 56.400 -0.102 0.000 0.807 96 E CB 0.006 29.680 29.700 -0.044 0.000 0.766 96 E HN 0.723 nan 8.360 nan 0.000 0.450 97 E N 0.721 120.974 120.200 0.087 0.000 2.276 97 E HA 0.066 4.416 4.350 -0.000 0.000 0.193 97 E C 2.075 178.721 176.600 0.077 0.000 0.983 97 E CA 0.494 56.960 56.400 0.110 0.000 0.861 97 E CB 0.072 29.917 29.700 0.241 0.000 0.817 97 E HN 0.135 nan 8.360 nan 0.000 0.485 98 A N 2.609 125.480 122.820 0.086 0.000 1.902 98 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 98 A C 2.179 179.752 177.584 -0.018 0.000 1.181 98 A CA 1.798 53.851 52.037 0.027 0.000 0.623 98 A CB -0.531 18.492 19.000 0.037 0.000 0.818 98 A HN 0.362 nan 8.150 nan 0.000 0.443 99 E N 0.483 120.682 120.200 -0.001 0.000 2.358 99 E HA -0.063 4.287 4.350 -0.000 0.000 0.195 99 E C 1.681 178.245 176.600 -0.061 0.000 1.010 99 E CA 1.199 57.559 56.400 -0.067 0.000 0.856 99 E CB -0.287 29.422 29.700 0.014 0.000 0.795 99 E HN 0.519 nan 8.360 nan 0.000 0.504 100 V N 0.265 120.180 119.914 0.003 0.000 2.407 100 V HA -0.123 3.997 4.120 -0.000 0.000 0.245 100 V C 2.350 178.443 176.094 -0.001 0.000 1.041 100 V CA 1.354 63.677 62.300 0.038 0.000 1.040 100 V CB -0.776 31.062 31.823 0.024 0.000 0.671 100 V HN 0.450 nan 8.190 nan 0.000 0.455 101 L N -1.052 120.141 121.223 -0.051 0.000 2.375 101 L HA 0.260 4.600 4.340 -0.000 0.000 0.215 101 L C 2.453 179.236 176.870 -0.145 0.000 1.108 101 L CA 1.718 56.497 54.840 -0.102 0.000 0.830 101 L CB -0.835 41.155 42.059 -0.116 0.000 0.959 101 L HN 0.406 nan 8.230 nan 0.000 0.457 102 E N 0.506 120.612 120.200 -0.156 0.000 2.130 102 E HA -0.294 4.056 4.350 -0.000 0.000 0.196 102 E C 1.617 178.094 176.600 -0.205 0.000 0.998 102 E CA 1.962 58.237 56.400 -0.208 0.000 0.806 102 E CB -0.163 29.366 29.700 -0.285 0.000 0.738 102 E HN 0.772 nan 8.360 nan 0.000 0.459 103 H N -1.860 117.196 119.070 -0.022 0.000 2.553 103 H HA 0.115 4.671 4.556 -0.000 0.000 0.265 103 H C 1.491 176.794 175.328 -0.041 0.000 0.964 103 H CA 0.930 56.966 56.048 -0.019 0.000 1.156 103 H CB 0.673 30.429 29.762 -0.009 0.000 1.411 103 H HN 0.069 nan 8.280 nan 0.000 0.558 104 T N 0.382 114.942 114.554 0.011 0.000 2.953 104 T HA -0.007 4.343 4.350 -0.000 0.000 0.247 104 T C 0.781 175.412 174.700 -0.114 0.000 1.029 104 T CA 0.471 62.542 62.100 -0.049 0.000 1.144 104 T CB -0.120 68.697 68.868 -0.085 0.000 0.870 104 T HN 0.168 nan 8.240 nan 0.000 0.446 105 V N 3.543 123.324 119.914 -0.221 0.000 2.557 105 V HA 0.332 4.452 4.120 -0.000 0.000 0.301 105 V C 0.594 176.627 176.094 -0.102 0.000 1.026 105 V CA -1.409 60.691 62.300 -0.334 0.000 1.137 105 V CB -0.457 30.995 31.823 -0.618 0.000 0.917 105 V HN 0.479 nan 8.190 nan 0.000 0.484 106 S N 2.812 118.495 115.700 -0.029 0.000 2.587 106 S HA 0.057 4.527 4.470 -0.000 0.000 0.260 106 S C 0.736 175.401 174.600 0.107 0.000 1.353 106 S CA 0.357 58.595 58.200 0.063 0.000 0.995 106 S CB 0.619 63.885 63.200 0.109 0.000 0.912 106 S HN 0.815 nan 8.310 nan 0.000 0.568 107 D N 0.191 120.651 120.400 0.101 0.000 2.178 107 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 107 D C 1.644 178.020 176.300 0.128 0.000 0.980 107 D CA 1.674 55.733 54.000 0.098 0.000 0.842 107 D CB -0.591 40.255 40.800 0.077 0.000 0.948 107 D HN 0.883 nan 8.370 nan 0.000 0.472 108 H N 0.163 119.266 119.070 0.056 0.000 2.319 108 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 108 H C 1.913 177.264 175.328 0.038 0.000 1.092 108 H CA 1.534 57.604 56.048 0.038 0.000 1.302 108 H CB -0.797 28.986 29.762 0.035 0.000 1.373 108 H HN 0.111 nan 8.280 nan 0.000 0.497 109 F N 0.393 120.191 119.950 -0.255 0.000 2.065 109 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 109 F C 2.403 178.042 175.800 -0.268 0.000 1.112 109 F CA 2.001 59.811 58.000 -0.316 0.000 1.212 109 F CB -0.612 38.272 39.000 -0.194 0.000 0.975 109 F HN 0.089 nan 8.300 nan 0.000 0.476 110 V N -0.100 119.858 119.914 0.074 0.000 2.407 110 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 110 V C 2.216 178.235 176.094 -0.126 0.000 1.055 110 V CA 2.079 64.371 62.300 -0.013 0.000 1.049 110 V CB -0.721 31.135 31.823 0.056 0.000 0.662 110 V HN 0.243 nan 8.190 nan 0.000 0.455 111 E N 0.110 120.253 120.200 -0.095 0.000 2.110 111 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 111 E C 2.426 178.913 176.600 -0.188 0.000 0.988 111 E CA 1.011 57.360 56.400 -0.084 0.000 0.804 111 E CB -0.154 29.554 29.700 0.014 0.000 0.745 111 E HN 0.355 nan 8.360 nan 0.000 0.458 112 R N -0.259 120.048 120.500 -0.322 0.000 2.127 112 R HA 0.086 4.426 4.340 -0.000 0.000 0.217 112 R C 2.405 178.435 176.300 -0.450 0.000 1.074 112 R CA 0.292 56.168 56.100 -0.373 0.000 0.991 112 R CB -0.868 29.152 30.300 -0.466 0.000 0.895 112 R HN 0.269 nan 8.270 nan 0.000 0.450 113 L N 1.296 122.180 121.223 -0.565 0.000 2.079 113 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 113 L C 1.838 178.469 176.870 -0.399 0.000 1.081 113 L CA 1.763 56.268 54.840 -0.559 0.000 0.752 113 L CB -0.338 41.372 42.059 -0.580 0.000 0.896 113 L HN 0.119 nan 8.230 nan 0.000 0.433 114 D N -0.712 119.476 120.400 -0.354 0.000 2.144 114 D HA -0.259 4.381 4.640 -0.000 0.000 0.199 114 D C 2.126 178.010 176.300 -0.694 0.000 0.984 114 D CA 1.196 54.967 54.000 -0.382 0.000 0.834 114 D CB 0.141 40.791 40.800 -0.250 0.000 0.955 114 D HN 0.361 nan 8.370 nan 0.000 0.465 115 Q N -0.740 118.684 119.800 -0.627 0.000 2.163 115 Q HA -0.055 4.285 4.340 -0.000 0.000 0.198 115 Q C 2.178 177.907 176.000 -0.452 0.000 0.954 115 Q CA 0.340 55.709 55.803 -0.724 0.000 0.851 115 Q CB -0.036 28.516 28.738 -0.310 0.000 0.928 115 Q HN 0.272 nan 8.270 nan 0.000 0.459 116 L N 0.736 121.744 121.223 -0.358 0.000 2.017 116 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 116 L C 1.822 178.553 176.870 -0.231 0.000 1.073 116 L CA 1.699 56.378 54.840 -0.268 0.000 0.745 116 L CB -0.330 41.550 42.059 -0.298 0.000 0.894 116 L HN 0.274 nan 8.230 nan 0.000 0.432 117 L N -0.419 120.658 121.223 -0.243 0.000 2.622 117 L HA -0.031 4.308 4.340 -0.000 0.000 0.233 117 L C 0.495 177.305 176.870 -0.101 0.000 1.156 117 L CA 0.609 55.376 54.840 -0.122 0.000 0.866 117 L CB -0.713 41.302 42.059 -0.074 0.000 0.980 117 L HN 0.392 nan 8.230 nan 0.000 0.448 118 D N 0.093 120.361 120.400 -0.220 0.000 2.746 118 D HA -0.280 4.360 4.640 -0.000 0.000 0.236 118 D C -0.495 175.856 176.300 0.085 0.000 1.129 118 D CA 0.421 54.377 54.000 -0.072 0.000 0.691 118 D CB -1.274 39.572 40.800 0.076 0.000 1.077 118 D HN 0.399 nan 8.370 nan 0.000 0.432 119 Y N -4.157 116.137 120.300 -0.010 0.000 3.057 119 Y HA -0.230 4.320 4.550 -0.000 0.000 0.192 119 Y C -1.551 174.351 175.900 0.003 0.000 1.448 119 Y CA 0.114 58.209 58.100 -0.008 0.000 1.065 119 Y CB -2.115 36.339 38.460 -0.010 0.000 1.369 119 Y HN 0.189 nan 8.280 nan 0.000 0.460 120 P HA 0.093 nan 4.420 nan 0.000 0.271 120 P C 0.358 177.693 177.300 0.058 0.000 1.216 120 P CA -0.096 63.042 63.100 0.064 0.000 0.776 120 P CB 1.296 33.011 31.700 0.026 0.000 0.881 121 K N 0.866 121.298 120.400 0.053 0.000 2.262 121 K HA 0.239 4.559 4.320 -0.000 0.000 0.200 121 K C 0.826 177.439 176.600 0.022 0.000 1.049 121 K CA 0.482 56.791 56.287 0.037 0.000 0.979 121 K CB 0.343 32.861 32.500 0.030 0.000 0.773 121 K HN 0.576 nan 8.250 nan 0.000 0.474 122 A N 0.428 123.262 122.820 0.022 0.000 2.413 122 A HA 0.424 4.744 4.320 -0.000 0.000 0.307 122 A C -0.091 177.483 177.584 -0.017 0.000 1.087 122 A CA -1.036 51.011 52.037 0.016 0.000 0.750 122 A CB 0.579 19.605 19.000 0.043 0.000 1.296 122 A HN 0.362 nan 8.150 nan 0.000 0.423 123 C N 0.606 119.897 119.300 -0.015 0.000 2.560 123 C HA 0.612 5.072 4.460 -0.000 0.000 0.334 123 C C -1.094 173.826 174.990 -0.116 0.000 1.404 123 C CA -0.808 58.170 59.018 -0.067 0.000 2.410 123 C CB 0.197 27.938 27.740 0.002 0.000 2.268 123 C HN 0.628 nan 8.230 nan 0.000 0.673 124 P HA -0.002 nan 4.420 nan 0.000 0.221 124 P C 0.547 177.678 177.300 -0.283 0.000 1.150 124 P CA 1.603 64.526 63.100 -0.295 0.000 0.800 124 P CB -0.347 31.093 31.700 -0.434 0.000 0.787 125 H N -1.548 117.527 119.070 0.008 0.000 2.555 125 H HA 0.376 4.932 4.556 -0.000 0.000 0.283 125 H C 1.486 176.837 175.328 0.039 0.000 1.037 125 H CA 0.578 56.642 56.048 0.028 0.000 1.169 125 H CB -0.528 29.251 29.762 0.029 0.000 1.375 125 H HN 0.124 nan 8.280 nan 0.000 0.582 126 G N -0.000 108.868 108.800 0.114 0.000 2.199 126 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 126 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 126 G C 0.850 175.824 174.900 0.123 0.000 0.982 126 G CA -0.081 45.103 45.100 0.141 0.000 0.632 126 G HN 0.731 nan 8.290 nan 0.000 0.529 127 G N 0.324 109.174 108.800 0.084 0.000 2.398 127 G HA2 0.503 4.463 3.960 -0.000 0.000 0.246 127 G HA3 0.503 4.463 3.960 -0.000 0.000 0.246 127 G C 0.357 175.280 174.900 0.039 0.000 1.289 127 G CA 0.866 45.995 45.100 0.049 0.000 0.869 127 G HN 0.491 nan 8.290 nan 0.000 0.543 128 T N 1.794 116.358 114.554 0.017 0.000 2.918 128 T HA 0.247 4.597 4.350 -0.000 0.000 0.302 128 T C 0.654 175.378 174.700 0.040 0.000 1.045 128 T CA 0.348 62.452 62.100 0.007 0.000 1.114 128 T CB 0.704 69.556 68.868 -0.027 0.000 0.965 128 T HN 0.284 nan 8.240 nan 0.000 0.540 129 I N 5.008 125.596 120.570 0.031 0.000 2.503 129 I HA 0.234 4.404 4.170 -0.000 0.000 0.277 129 I C -1.982 174.157 176.117 0.037 0.000 1.078 129 I CA -2.226 59.099 61.300 0.042 0.000 1.184 129 I CB 0.993 39.012 38.000 0.031 0.000 1.353 129 I HN 0.341 nan 8.210 nan 0.000 0.490 130 P HA 0.019 nan 4.420 nan 0.000 0.262 130 P C 0.167 177.483 177.300 0.027 0.000 1.182 130 P CA 0.015 63.127 63.100 0.019 0.000 0.761 130 P CB 0.783 32.486 31.700 0.004 0.000 0.795 131 A N 3.857 126.692 122.820 0.025 0.000 2.492 131 A HA 0.022 4.342 4.320 -0.000 0.000 0.236 131 A C 0.699 178.299 177.584 0.026 0.000 1.078 131 A CA -0.167 51.889 52.037 0.033 0.000 0.773 131 A CB -0.180 18.834 19.000 0.023 0.000 1.023 131 A HN 0.651 nan 8.150 nan 0.000 0.504 132 K N 0.439 120.860 120.400 0.034 0.000 2.436 132 K HA 0.300 4.619 4.320 -0.000 0.000 0.275 132 K C 1.130 177.740 176.600 0.016 0.000 0.999 132 K CA 0.779 57.083 56.287 0.028 0.000 0.980 132 K CB -0.153 32.369 32.500 0.036 0.000 0.919 132 K HN 1.782 nan 8.250 nan 0.000 0.484 133 G N 1.819 110.625 108.800 0.010 0.000 2.196 133 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.268 133 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.268 133 G C 0.092 174.991 174.900 -0.003 0.000 0.975 133 G CA 0.890 45.993 45.100 0.004 0.000 0.648 133 G HN 0.753 nan 8.290 nan 0.000 0.538 134 E N -0.828 119.369 120.200 -0.004 0.000 2.259 134 E HA 0.698 5.048 4.350 -0.000 0.000 0.257 134 E C -0.643 175.945 176.600 -0.020 0.000 0.998 134 E CA -1.046 55.348 56.400 -0.009 0.000 0.866 134 E CB 1.047 30.745 29.700 -0.003 0.000 1.220 134 E HN 0.067 nan 8.360 nan 0.000 0.415 135 L N 2.200 123.409 121.223 -0.023 0.000 2.334 135 L HA 0.277 4.617 4.340 -0.000 0.000 0.275 135 L C -0.653 176.192 176.870 -0.043 0.000 1.036 135 L CA -0.604 54.213 54.840 -0.039 0.000 0.807 135 L CB 1.388 43.432 42.059 -0.025 0.000 1.231 135 L HN 0.466 nan 8.230 nan 0.000 0.438 136 L N 4.861 126.036 121.223 -0.079 0.000 2.369 136 L HA 0.389 4.729 4.340 -0.000 0.000 0.279 136 L C -0.773 176.091 176.870 -0.011 0.000 1.108 136 L CA 0.462 55.261 54.840 -0.069 0.000 0.852 136 L CB 0.557 42.508 42.059 -0.180 0.000 1.169 136 L HN 0.324 nan 8.230 nan 0.000 0.452 137 V N 5.927 125.839 119.914 -0.004 0.000 2.398 137 V HA 0.313 4.433 4.120 -0.000 0.000 0.282 137 V C -0.311 175.774 176.094 -0.015 0.000 1.014 137 V CA -0.787 61.514 62.300 0.003 0.000 0.838 137 V CB 1.414 33.236 31.823 -0.003 0.000 1.018 137 V HN 0.685 nan 8.190 nan 0.000 0.432 138 E N 3.880 124.072 120.200 -0.014 0.000 2.344 138 E HA 0.065 4.415 4.350 -0.000 0.000 0.270 138 E C 0.728 177.266 176.600 -0.103 0.000 1.021 138 E CA -0.201 56.164 56.400 -0.058 0.000 0.887 138 E CB 1.675 31.331 29.700 -0.074 0.000 0.997 138 E HN 0.519 nan 8.360 nan 0.000 0.429 139 K N 2.740 123.024 120.400 -0.194 0.000 2.097 139 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 139 K C -0.032 176.364 176.600 -0.339 0.000 1.049 139 K CA 1.137 57.234 56.287 -0.318 0.000 0.933 139 K CB 0.083 32.284 32.500 -0.497 0.000 0.717 139 K HN 0.498 nan 8.250 nan 0.000 0.442 140 H N -0.046 118.998 119.070 -0.043 0.000 2.661 140 H HA 0.197 4.753 4.556 -0.000 0.000 0.290 140 H C -0.153 175.125 175.328 -0.083 0.000 1.082 140 H CA -0.482 55.546 56.048 -0.033 0.000 1.234 140 H CB 1.480 31.226 29.762 -0.026 0.000 1.387 140 H HN -0.020 nan 8.280 nan 0.000 0.476 141 K N 1.946 122.447 120.400 0.169 0.000 2.374 141 K HA 0.121 4.441 4.320 -0.000 0.000 0.202 141 K C -0.094 176.724 176.600 0.363 0.000 1.040 141 K CA -0.126 56.299 56.287 0.230 0.000 1.085 141 K CB 0.873 33.444 32.500 0.119 0.000 0.873 141 K HN 0.391 nan 8.250 nan 0.000 0.539 142 L N 3.136 124.544 121.223 0.309 0.000 2.356 142 L HA 0.102 4.442 4.340 -0.000 0.000 0.282 142 L C 0.234 177.113 176.870 0.017 0.000 1.132 142 L CA 0.803 55.725 54.840 0.136 0.000 0.923 142 L CB -0.034 42.084 42.059 0.098 0.000 1.278 142 L HN 0.048 nan 8.230 nan 0.000 0.436 143 T N 1.927 116.385 114.554 -0.160 0.000 2.860 143 T HA 0.076 4.426 4.350 -0.000 0.000 0.299 143 T C 1.251 175.696 174.700 -0.426 0.000 1.045 143 T CA -0.385 61.422 62.100 -0.489 0.000 1.071 143 T CB 0.868 69.386 68.868 -0.582 0.000 0.985 143 T HN 0.524 nan 8.240 nan 0.000 0.537 144 L N 2.922 123.836 121.223 -0.514 0.000 2.005 144 L HA 0.085 4.425 4.340 -0.000 0.000 0.207 144 L C 2.591 179.107 176.870 -0.589 0.000 1.072 144 L CA 2.546 57.031 54.840 -0.593 0.000 0.744 144 L CB -1.321 40.388 42.059 -0.584 0.000 0.895 144 L HN 1.001 nan 8.230 nan 0.000 0.433 145 E N -0.441 119.394 120.200 -0.609 0.000 2.136 145 E HA -0.341 4.009 4.350 -0.000 0.000 0.208 145 E C 1.914 178.367 176.600 -0.245 0.000 1.035 145 E CA 2.055 58.176 56.400 -0.464 0.000 0.838 145 E CB -0.298 29.177 29.700 -0.376 0.000 0.748 145 E HN 0.667 nan 8.360 nan 0.000 0.459 146 E N -0.340 119.709 120.200 -0.251 0.000 2.476 146 E HA 0.116 4.466 4.350 -0.000 0.000 0.191 146 E C -0.329 176.186 176.600 -0.142 0.000 1.064 146 E CA 0.043 56.349 56.400 -0.156 0.000 0.866 146 E CB 0.305 29.927 29.700 -0.129 0.000 0.952 146 E HN 0.330 nan 8.360 nan 0.000 0.492 147 A N 0.660 123.339 122.820 -0.236 0.000 2.271 147 A HA 0.320 4.640 4.320 -0.000 0.000 0.288 147 A C 0.527 178.075 177.584 -0.061 0.000 1.094 147 A CA -0.346 51.551 52.037 -0.233 0.000 0.828 147 A CB 0.839 19.489 19.000 -0.583 0.000 1.091 147 A HN 0.127 nan 8.150 nan 0.000 0.493 148 K N -0.288 120.160 120.400 0.080 0.000 2.537 148 K HA 0.112 4.432 4.320 -0.000 0.000 0.216 148 K C -0.320 176.502 176.600 0.370 0.000 1.349 148 K CA 0.136 56.551 56.287 0.213 0.000 0.841 148 K CB -0.206 32.380 32.500 0.144 0.000 1.659 148 K HN 0.854 nan 8.250 nan 0.000 0.435 149 E N 3.728 124.132 120.200 0.341 0.000 2.415 149 E HA 0.011 4.361 4.350 -0.000 0.000 0.263 149 E C -0.913 176.007 176.600 0.534 0.000 0.995 149 E CA 0.254 56.859 56.400 0.342 0.000 0.915 149 E CB 0.130 29.966 29.700 0.226 0.000 0.951 149 E HN 0.078 nan 8.360 nan 0.000 0.449 150 K N 2.911 123.509 120.400 0.331 0.000 2.184 150 K HA 0.323 4.643 4.320 -0.000 0.000 0.259 150 K C -0.080 176.640 176.600 0.200 0.000 1.119 150 K CA -0.380 56.053 56.287 0.244 0.000 0.991 150 K CB 0.986 33.475 32.500 -0.019 0.000 1.522 150 K HN 0.665 nan 8.250 nan 0.000 0.405 151 G N 0.986 109.968 108.800 0.304 0.000 2.911 151 G HA2 0.170 4.130 3.960 -0.000 0.000 0.299 151 G HA3 0.170 4.130 3.960 -0.000 0.000 0.299 151 G C -1.310 173.664 174.900 0.125 0.000 1.283 151 G CA -0.623 44.541 45.100 0.106 0.000 0.805 151 G HN 0.302 nan 8.290 nan 0.000 0.548 152 D N 0.070 120.459 120.400 -0.017 0.000 2.304 152 D HA 0.464 5.103 4.640 -0.000 0.000 0.250 152 D C -0.867 175.354 176.300 -0.131 0.000 1.107 152 D CA 0.749 54.760 54.000 0.020 0.000 0.885 152 D CB 1.494 42.296 40.800 0.003 0.000 1.192 152 D HN 0.173 nan 8.370 nan 0.000 0.436 153 Y N 0.468 120.810 120.300 0.070 0.000 2.914 153 Y HA 0.539 5.089 4.550 -0.000 0.000 0.315 153 Y C 0.141 176.054 175.900 0.022 0.000 1.345 153 Y CA -0.901 57.223 58.100 0.041 0.000 1.121 153 Y CB 1.506 39.983 38.460 0.028 0.000 1.363 153 Y HN 0.145 nan 8.280 nan 0.000 0.566 154 I N 1.985 122.686 120.570 0.218 0.000 2.512 154 I HA 0.129 4.299 4.170 -0.000 0.000 0.287 154 I C -1.352 174.794 176.117 0.050 0.000 1.069 154 I CA -0.917 60.440 61.300 0.096 0.000 1.056 154 I CB 1.701 39.728 38.000 0.044 0.000 1.229 154 I HN 0.248 nan 8.210 nan 0.000 0.429 155 L N 6.044 127.287 121.223 0.033 0.000 2.584 155 L HA 0.101 4.441 4.340 -0.000 0.000 0.272 155 L C 0.861 177.711 176.870 -0.033 0.000 1.195 155 L CA 0.897 55.741 54.840 0.007 0.000 0.920 155 L CB 0.768 42.841 42.059 0.024 0.000 1.173 155 L HN 0.855 nan 8.230 nan 0.000 0.489 156 A N 6.176 128.948 122.820 -0.080 0.000 2.340 156 A HA 0.302 4.622 4.320 -0.000 0.000 0.213 156 A C 0.736 178.212 177.584 -0.180 0.000 1.299 156 A CA -0.128 51.746 52.037 -0.271 0.000 0.994 156 A CB 0.408 19.023 19.000 -0.642 0.000 1.132 156 A HN 0.693 nan 8.150 nan 0.000 0.519 157 R N -0.612 119.908 120.500 0.033 0.000 2.663 157 R HA 0.541 4.881 4.340 -0.000 0.000 0.267 157 R C -1.825 174.620 176.300 0.240 0.000 1.038 157 R CA -0.072 56.104 56.100 0.127 0.000 0.886 157 R CB 1.839 32.163 30.300 0.039 0.000 1.249 157 R HN 0.441 nan 8.270 nan 0.000 0.463 158 V N -0.404 119.640 119.914 0.217 0.000 3.001 158 V HA 0.564 4.684 4.120 -0.000 0.000 0.314 158 V C -0.597 175.624 176.094 0.212 0.000 1.099 158 V CA -0.930 61.514 62.300 0.240 0.000 0.989 158 V CB 1.633 33.552 31.823 0.161 0.000 1.040 158 V HN 0.931 nan 8.190 nan 0.000 0.434 159 H N 1.649 120.800 119.070 0.134 0.000 2.790 159 H HA 0.220 4.776 4.556 -0.000 0.000 0.358 159 H C 0.892 176.185 175.328 -0.059 0.000 1.103 159 H CA 1.102 57.195 56.048 0.074 0.000 1.426 159 H CB 0.997 30.797 29.762 0.064 0.000 1.424 159 H HN 0.897 nan 8.280 nan 0.000 0.599 160 D N 1.348 121.642 120.400 -0.175 0.000 2.310 160 D HA -0.166 4.474 4.640 -0.000 0.000 0.212 160 D C 0.310 176.502 176.300 -0.180 0.000 0.965 160 D CA 0.401 54.237 54.000 -0.273 0.000 0.879 160 D CB -0.039 40.632 40.800 -0.214 0.000 0.921 160 D HN 0.644 nan 8.370 nan 0.000 0.510 161 N N 0.182 118.876 118.700 -0.011 0.000 2.492 161 N HA -0.126 4.614 4.740 -0.000 0.000 0.260 161 N C 1.032 176.566 175.510 0.041 0.000 1.215 161 N CA -0.270 52.815 53.050 0.059 0.000 0.923 161 N CB 0.758 39.317 38.487 0.121 0.000 1.092 161 N HN -0.075 nan 8.380 nan 0.000 0.448 162 F N 3.167 123.071 119.950 -0.077 0.000 2.026 162 F HA -0.226 4.301 4.527 -0.000 0.000 0.296 162 F C 1.825 177.564 175.800 -0.101 0.000 1.133 162 F CA 1.843 59.752 58.000 -0.152 0.000 1.188 162 F CB -0.157 38.579 39.000 -0.441 0.000 0.968 162 F HN 0.575 nan 8.300 nan 0.000 0.476 163 D N 0.610 121.093 120.400 0.138 0.000 2.149 163 D HA -0.214 4.426 4.640 -0.000 0.000 0.198 163 D C 2.225 178.515 176.300 -0.018 0.000 0.990 163 D CA 1.642 55.682 54.000 0.067 0.000 0.839 163 D CB -0.689 40.186 40.800 0.125 0.000 0.948 163 D HN 0.344 nan 8.370 nan 0.000 0.460 164 L N 1.153 122.366 121.223 -0.016 0.000 2.017 164 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 164 L C 2.280 179.159 176.870 0.016 0.000 1.073 164 L CA 1.418 56.258 54.840 0.001 0.000 0.745 164 L CB -0.744 41.311 42.059 -0.007 0.000 0.894 164 L HN -0.031 nan 8.230 nan 0.000 0.432 165 L N -1.046 120.128 121.223 -0.082 0.000 2.017 165 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 165 L C 2.383 179.151 176.870 -0.170 0.000 1.073 165 L CA 1.820 56.594 54.840 -0.109 0.000 0.745 165 L CB -1.436 40.530 42.059 -0.154 0.000 0.894 165 L HN 0.282 nan 8.230 nan 0.000 0.432 166 T N -0.930 113.409 114.554 -0.358 0.000 2.607 166 T HA -0.319 4.031 4.350 -0.000 0.000 0.267 166 T C 1.679 176.309 174.700 -0.118 0.000 1.049 166 T CA 2.081 63.985 62.100 -0.326 0.000 1.162 166 T CB -0.578 68.035 68.868 -0.424 0.000 0.863 166 T HN 0.326 nan 8.240 nan 0.000 0.424 167 Y N 2.014 122.230 120.300 -0.141 0.000 2.040 167 Y HA -0.231 4.319 4.550 -0.000 0.000 0.275 167 Y C 2.134 177.999 175.900 -0.059 0.000 1.171 167 Y CA 1.514 59.568 58.100 -0.076 0.000 1.123 167 Y CB -0.641 37.784 38.460 -0.057 0.000 0.963 167 Y HN 0.139 nan 8.280 nan 0.000 0.493 168 L N -0.121 121.139 121.223 0.061 0.000 2.046 168 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 168 L C 2.400 179.217 176.870 -0.088 0.000 1.077 168 L CA 1.807 56.640 54.840 -0.011 0.000 0.747 168 L CB -0.701 41.406 42.059 0.080 0.000 0.896 168 L HN 0.262 nan 8.230 nan 0.000 0.432 169 E N -0.137 120.016 120.200 -0.079 0.000 2.204 169 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 169 E C 2.328 178.866 176.600 -0.104 0.000 0.990 169 E CA 0.805 57.158 56.400 -0.078 0.000 0.821 169 E CB 0.012 29.664 29.700 -0.081 0.000 0.750 169 E HN 0.304 nan 8.360 nan 0.000 0.477 170 R N 0.500 120.907 120.500 -0.155 0.000 2.093 170 R HA -0.018 4.322 4.340 -0.000 0.000 0.224 170 R C 0.994 177.180 176.300 -0.190 0.000 1.101 170 R CA 0.963 56.964 56.100 -0.166 0.000 0.979 170 R CB 0.236 30.419 30.300 -0.195 0.000 0.877 170 R HN 0.049 nan 8.270 nan 0.000 0.441 171 N N -0.212 118.329 118.700 -0.265 0.000 2.268 171 N HA 0.084 4.824 4.740 -0.000 0.000 0.204 171 N C 0.202 175.643 175.510 -0.115 0.000 1.124 171 N CA 0.880 53.793 53.050 -0.229 0.000 0.838 171 N CB 1.209 39.474 38.487 -0.370 0.000 0.994 171 N HN 0.444 nan 8.380 nan 0.000 0.489 172 G N 0.761 109.508 108.800 -0.088 0.000 2.179 172 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 172 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 172 G C -0.203 174.685 174.900 -0.021 0.000 1.010 172 G CA -0.086 44.987 45.100 -0.045 0.000 0.736 172 G HN 0.307 nan 8.290 nan 0.000 0.513 173 L N 0.613 121.825 121.223 -0.019 0.000 2.257 173 L HA 0.479 4.819 4.340 -0.000 0.000 0.290 173 L C 0.189 177.071 176.870 0.020 0.000 1.044 173 L CA -0.559 54.288 54.840 0.012 0.000 0.810 173 L CB 1.253 43.331 42.059 0.031 0.000 1.193 173 L HN 0.162 nan 8.230 nan 0.000 0.425 174 Q N 3.040 122.855 119.800 0.024 0.000 2.356 174 Q HA 0.386 4.726 4.340 -0.000 0.000 0.270 174 Q C -0.576 175.445 176.000 0.036 0.000 1.058 174 Q CA -0.933 54.888 55.803 0.030 0.000 0.802 174 Q CB 3.123 31.872 28.738 0.017 0.000 1.303 174 Q HN 0.295 nan 8.270 nan 0.000 0.444 175 V N 1.416 121.359 119.914 0.048 0.000 2.843 175 V HA 0.006 4.126 4.120 -0.000 0.000 0.305 175 V C 1.530 177.638 176.094 0.024 0.000 1.120 175 V CA 2.193 64.518 62.300 0.042 0.000 1.254 175 V CB 0.030 31.887 31.823 0.056 0.000 0.901 175 V HN 1.159 nan 8.190 nan 0.000 0.503 176 G N 2.987 111.793 108.800 0.011 0.000 2.267 176 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.257 176 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.257 176 G C 0.385 175.294 174.900 0.016 0.000 0.998 176 G CA 0.551 45.657 45.100 0.010 0.000 0.620 176 G HN 0.803 nan 8.290 nan 0.000 0.529 177 K N 2.016 122.428 120.400 0.021 0.000 2.149 177 K HA 0.577 4.897 4.320 -0.000 0.000 0.245 177 K C 0.894 177.516 176.600 0.036 0.000 1.024 177 K CA 0.460 56.763 56.287 0.025 0.000 0.899 177 K CB 0.293 32.808 32.500 0.025 0.000 1.038 177 K HN 0.459 nan 8.250 nan 0.000 0.496 178 T N 0.718 115.297 114.554 0.041 0.000 2.767 178 T HA 0.537 4.887 4.350 -0.000 0.000 0.288 178 T C -0.018 174.728 174.700 0.076 0.000 0.963 178 T CA -0.824 61.311 62.100 0.058 0.000 1.019 178 T CB 0.392 69.288 68.868 0.047 0.000 0.923 178 T HN 0.222 nan 8.240 nan 0.000 0.468 179 I N 3.005 123.644 120.570 0.114 0.000 2.418 179 I HA 0.382 4.552 4.170 -0.000 0.000 0.287 179 I C 0.279 176.521 176.117 0.208 0.000 1.008 179 I CA -0.910 60.474 61.300 0.142 0.000 1.104 179 I CB 1.858 39.937 38.000 0.132 0.000 1.264 179 I HN 0.787 nan 8.210 nan 0.000 0.438 180 R N 6.506 127.115 120.500 0.181 0.000 2.196 180 R HA 0.231 4.571 4.340 -0.000 0.000 0.340 180 R C -1.104 175.363 176.300 0.277 0.000 1.043 180 R CA -0.420 55.807 56.100 0.211 0.000 0.883 180 R CB 0.513 30.886 30.300 0.123 0.000 1.078 180 R HN 0.357 nan 8.270 nan 0.000 0.462 181 F N 6.730 126.808 119.950 0.213 0.000 2.434 181 F HA 0.173 4.700 4.527 -0.000 0.000 0.358 181 F C 0.314 176.203 175.800 0.148 0.000 1.136 181 F CA -0.736 57.366 58.000 0.170 0.000 1.157 181 F CB 0.548 39.655 39.000 0.178 0.000 1.167 181 F HN 0.617 nan 8.300 nan 0.000 0.539 182 L N 4.797 125.870 121.223 -0.251 0.000 2.072 182 L HA 0.218 4.558 4.340 -0.000 0.000 0.205 182 L C 1.282 177.829 176.870 -0.538 0.000 1.079 182 L CA 0.941 55.608 54.840 -0.289 0.000 0.752 182 L CB -0.767 41.221 42.059 -0.117 0.000 0.906 182 L HN 0.848 nan 8.230 nan 0.000 0.436 183 G N -2.349 105.921 108.800 -0.883 0.000 2.353 183 G HA2 0.019 3.979 3.960 -0.000 0.000 0.308 183 G HA3 0.019 3.979 3.960 -0.000 0.000 0.308 183 G C -2.146 172.626 174.900 -0.213 0.000 1.418 183 G CA -0.772 43.906 45.100 -0.702 0.000 0.966 183 G HN -0.120 nan 8.290 nan 0.000 0.638 184 Y N 1.101 121.321 120.300 -0.134 0.000 2.330 184 Y HA 0.566 5.116 4.550 -0.000 0.000 0.336 184 Y C -0.201 175.589 175.900 -0.184 0.000 1.036 184 Y CA -0.751 57.249 58.100 -0.166 0.000 1.125 184 Y CB 1.605 39.965 38.460 -0.165 0.000 1.194 184 Y HN 0.491 nan 8.280 nan 0.000 0.469 185 D N 4.630 124.566 120.400 -0.773 0.000 2.295 185 D HA 0.029 4.669 4.640 -0.000 0.000 0.248 185 D C 0.081 175.769 176.300 -1.019 0.000 1.154 185 D CA 0.096 53.706 54.000 -0.650 0.000 0.857 185 D CB 1.308 41.880 40.800 -0.380 0.000 1.117 185 D HN 0.762 nan 8.370 nan 0.000 0.468 186 D N 2.563 122.616 120.400 -0.579 0.000 2.178 186 D HA -0.133 4.507 4.640 -0.000 0.000 0.202 186 D C 1.285 177.354 176.300 -0.384 0.000 0.974 186 D CA 0.750 54.479 54.000 -0.451 0.000 0.841 186 D CB 0.079 40.785 40.800 -0.158 0.000 0.953 186 D HN 0.485 nan 8.370 nan 0.000 0.478 187 F N -0.215 119.509 119.950 -0.376 0.000 2.453 187 F HA 0.080 4.607 4.527 -0.000 0.000 0.284 187 F C 2.373 178.083 175.800 -0.149 0.000 1.065 187 F CA 0.579 58.440 58.000 -0.232 0.000 1.411 187 F CB -0.194 38.736 39.000 -0.117 0.000 1.131 187 F HN -0.212 nan 8.300 nan 0.000 0.582 188 S N -0.241 115.412 115.700 -0.079 0.000 2.365 188 S HA -0.289 4.181 4.470 -0.000 0.000 0.225 188 S C 0.476 175.048 174.600 -0.047 0.000 1.039 188 S CA 2.334 60.496 58.200 -0.063 0.000 1.033 188 S CB -0.568 62.596 63.200 -0.059 0.000 0.887 188 S HN 0.718 nan 8.310 nan 0.000 0.447 189 H N -1.007 117.881 119.070 -0.305 0.000 3.007 189 H HA -0.046 4.510 4.556 -0.000 0.000 0.267 189 H C -1.100 174.219 175.328 -0.016 0.000 1.266 189 H CA 0.781 56.743 56.048 -0.143 0.000 1.116 189 H CB -1.848 27.875 29.762 -0.065 0.000 1.282 189 H HN 0.290 nan 8.280 nan 0.000 0.372 190 L N 0.997 122.169 121.223 -0.085 0.000 2.376 190 L HA 0.374 4.714 4.340 -0.000 0.000 0.275 190 L C -0.105 176.807 176.870 0.068 0.000 0.987 190 L CA -0.821 54.064 54.840 0.075 0.000 0.828 190 L CB 1.065 43.161 42.059 0.062 0.000 1.249 190 L HN 0.109 nan 8.230 nan 0.000 0.409 191 Y N 1.047 121.526 120.300 0.298 0.000 2.335 191 Y HA 0.206 4.756 4.550 -0.000 0.000 0.331 191 Y C 0.844 176.870 175.900 0.210 0.000 1.094 191 Y CA -0.181 58.122 58.100 0.338 0.000 1.253 191 Y CB 1.109 39.763 38.460 0.322 0.000 1.203 191 Y HN 0.472 nan 8.280 nan 0.000 0.508 192 S N 4.751 120.613 115.700 0.269 0.000 2.508 192 S HA 0.654 5.124 4.470 -0.000 0.000 0.284 192 S C -0.520 174.189 174.600 0.182 0.000 1.192 192 S CA -0.815 57.474 58.200 0.147 0.000 1.070 192 S CB 0.612 63.825 63.200 0.022 0.000 1.004 192 S HN 0.452 nan 8.310 nan 0.000 0.493 193 L N 1.975 123.296 121.223 0.162 0.000 2.341 193 L HA 0.631 4.971 4.340 -0.000 0.000 0.267 193 L C -0.336 176.597 176.870 0.105 0.000 1.009 193 L CA -0.831 54.109 54.840 0.167 0.000 0.819 193 L CB 1.770 43.927 42.059 0.163 0.000 1.323 193 L HN 0.472 nan 8.230 nan 0.000 0.425 194 E N 1.235 121.498 120.200 0.105 0.000 2.141 194 E HA 0.513 4.863 4.350 -0.000 0.000 0.259 194 E C -1.571 175.073 176.600 0.073 0.000 0.883 194 E CA -0.258 56.186 56.400 0.073 0.000 0.744 194 E CB 1.857 31.594 29.700 0.061 0.000 1.150 194 E HN 0.291 nan 8.360 nan 0.000 0.420 195 V N 4.399 124.346 119.914 0.055 0.000 2.656 195 V HA 0.285 4.405 4.120 -0.000 0.000 0.307 195 V C -0.829 175.283 176.094 0.029 0.000 1.051 195 V CA -0.548 61.780 62.300 0.046 0.000 0.893 195 V CB 1.819 33.667 31.823 0.042 0.000 0.999 195 V HN 0.845 nan 8.190 nan 0.000 0.426 196 D N 4.770 125.185 120.400 0.025 0.000 2.702 196 D HA -0.197 4.442 4.640 -0.000 0.000 0.233 196 D C 1.102 177.411 176.300 0.015 0.000 1.164 196 D CA 1.686 55.696 54.000 0.017 0.000 0.638 196 D CB -1.091 39.715 40.800 0.009 0.000 1.041 196 D HN 1.649 nan 8.370 nan 0.000 0.422 197 G N -0.274 108.537 108.800 0.020 0.000 2.198 197 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 197 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 197 G C 0.116 175.025 174.900 0.015 0.000 1.025 197 G CA 1.013 46.123 45.100 0.017 0.000 0.769 197 G HN 0.639 nan 8.290 nan 0.000 0.507 198 Q N -1.286 118.525 119.800 0.019 0.000 2.553 198 Q HA 0.648 4.988 4.340 -0.000 0.000 0.293 198 Q C -0.857 175.158 176.000 0.025 0.000 1.038 198 Q CA -0.871 54.942 55.803 0.017 0.000 0.777 198 Q CB 1.538 30.282 28.738 0.010 0.000 1.487 198 Q HN 0.316 nan 8.270 nan 0.000 0.426 199 E N 1.163 121.377 120.200 0.024 0.000 2.191 199 E HA 0.603 4.953 4.350 -0.000 0.000 0.274 199 E C -1.311 175.312 176.600 0.039 0.000 0.948 199 E CA -0.476 55.943 56.400 0.033 0.000 0.802 199 E CB 1.217 30.933 29.700 0.026 0.000 1.137 199 E HN 0.493 nan 8.360 nan 0.000 0.397 200 I N 2.599 123.204 120.570 0.058 0.000 2.769 200 I HA 0.204 4.374 4.170 -0.000 0.000 0.298 200 I C -1.018 175.162 176.117 0.105 0.000 1.128 200 I CA -0.878 60.465 61.300 0.072 0.000 1.031 200 I CB 2.188 40.230 38.000 0.070 0.000 1.235 200 I HN 0.433 nan 8.210 nan 0.000 0.423 201 Q N 6.780 126.649 119.800 0.116 0.000 2.341 201 Q HA 0.547 4.887 4.340 -0.000 0.000 0.268 201 Q C -1.270 174.845 176.000 0.192 0.000 1.013 201 Q CA -0.550 55.340 55.803 0.145 0.000 0.798 201 Q CB 2.628 31.432 28.738 0.109 0.000 1.253 201 Q HN 0.499 nan 8.270 nan 0.000 0.457 202 L N 1.363 122.727 121.223 0.235 0.000 2.307 202 L HA 0.664 5.004 4.340 -0.000 0.000 0.284 202 L C 0.548 177.562 176.870 0.240 0.000 1.023 202 L CA -0.945 54.028 54.840 0.221 0.000 0.810 202 L CB 1.547 43.708 42.059 0.169 0.000 1.231 202 L HN 0.588 nan 8.230 nan 0.000 0.423 203 A N 2.226 125.122 122.820 0.127 0.000 2.387 203 A HA 0.045 4.365 4.320 -0.000 0.000 0.251 203 A C 1.038 178.728 177.584 0.177 0.000 1.113 203 A CA 0.119 52.238 52.037 0.136 0.000 0.794 203 A CB 0.315 19.325 19.000 0.017 0.000 1.069 203 A HN 0.865 nan 8.150 nan 0.000 0.506 204 Q N 0.170 120.109 119.800 0.232 0.000 2.016 204 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 204 Q C -0.769 175.191 176.000 -0.065 0.000 0.978 204 Q CA 2.121 58.052 55.803 0.214 0.000 0.833 204 Q CB -1.284 27.625 28.738 0.285 0.000 0.895 204 Q HN 0.600 nan 8.270 nan 0.000 0.427 205 P HA -0.120 nan 4.420 nan 0.000 0.221 205 P C 1.193 178.367 177.300 -0.211 0.000 1.145 205 P CA 0.994 64.009 63.100 -0.142 0.000 0.795 205 P CB -0.101 31.527 31.700 -0.120 0.000 0.775 206 I N -0.232 120.199 120.570 -0.231 0.000 3.030 206 I HA 0.007 4.177 4.170 -0.000 0.000 0.270 206 I C 2.366 178.318 176.117 -0.275 0.000 1.211 206 I CA 0.687 61.812 61.300 -0.291 0.000 1.479 206 I CB -0.819 36.924 38.000 -0.429 0.000 1.105 206 I HN -0.120 nan 8.210 nan 0.000 0.447 207 A N -0.112 122.501 122.820 -0.345 0.000 2.238 207 A HA -0.048 4.272 4.320 -0.000 0.000 0.210 207 A C 2.057 179.330 177.584 -0.518 0.000 1.179 207 A CA 0.442 52.167 52.037 -0.519 0.000 0.827 207 A CB -0.501 17.892 19.000 -1.013 0.000 0.856 207 A HN 0.556 nan 8.150 nan 0.000 0.488 208 Q N -0.894 118.665 119.800 -0.401 0.000 2.425 208 Q HA 0.093 4.433 4.340 -0.000 0.000 0.204 208 Q C 0.965 176.738 176.000 -0.378 0.000 0.933 208 Q CA 0.799 56.384 55.803 -0.363 0.000 0.939 208 Q CB -0.022 28.561 28.738 -0.259 0.000 1.044 208 Q HN 0.641 nan 8.270 nan 0.000 0.513 209 Q N 0.354 119.945 119.800 -0.348 0.000 2.155 209 Q HA 0.410 4.750 4.340 -0.000 0.000 0.220 209 Q C -0.791 175.116 176.000 -0.156 0.000 0.819 209 Q CA -0.111 55.544 55.803 -0.247 0.000 1.032 209 Q CB 1.178 29.784 28.738 -0.220 0.000 1.151 209 Q HN 0.340 nan 8.270 nan 0.000 0.487 210 I N 0.765 121.116 120.570 -0.366 0.000 2.499 210 I HA 0.326 4.496 4.170 -0.000 0.000 0.288 210 I C -1.296 174.597 176.117 -0.373 0.000 1.048 210 I CA -0.993 60.187 61.300 -0.200 0.000 1.062 210 I CB 1.476 39.385 38.000 -0.151 0.000 1.238 210 I HN -0.040 nan 8.210 nan 0.000 0.426 211 Y N 5.293 125.558 120.300 -0.058 0.000 2.387 211 Y HA 0.661 5.211 4.550 -0.000 0.000 0.336 211 Y C 0.187 176.025 175.900 -0.104 0.000 1.067 211 Y CA -0.963 57.097 58.100 -0.067 0.000 1.114 211 Y CB 1.665 40.133 38.460 0.013 0.000 1.208 211 Y HN 0.251 nan 8.280 nan 0.000 0.458 212 V N -0.985 118.927 119.914 -0.004 0.000 3.113 212 V HA 0.785 4.905 4.120 -0.000 0.000 0.316 212 V C -0.792 175.341 176.094 0.065 0.000 1.125 212 V CA -1.101 61.179 62.300 -0.032 0.000 1.026 212 V CB 2.446 34.137 31.823 -0.219 0.000 1.080 212 V HN 0.628 nan 8.190 nan 0.000 0.444 213 E N 0.682 120.971 120.200 0.148 0.000 2.308 213 E HA 0.426 4.776 4.350 -0.000 0.000 0.275 213 E C -0.335 176.426 176.600 0.269 0.000 0.890 213 E CA -0.881 55.633 56.400 0.189 0.000 0.754 213 E CB 2.584 32.347 29.700 0.105 0.000 1.207 213 E HN 0.623 nan 8.360 nan 0.000 0.426 214 K N 1.642 122.158 120.400 0.193 0.000 2.001 214 K HA 0.050 4.370 4.320 -0.000 0.000 0.221 214 K C 1.377 177.877 176.600 -0.167 0.000 0.991 214 K CA 0.453 56.649 56.287 -0.151 0.000 1.047 214 K CB -0.271 32.145 32.500 -0.141 0.000 0.867 214 K HN 0.858 nan 8.250 nan 0.000 0.469 215 I N 0.000 120.500 120.570 -0.117 0.000 2.984 215 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 215 I CA 0.000 61.251 61.300 -0.082 0.000 1.566 215 I CB 0.000 37.986 38.000 -0.024 0.000 1.214 215 I HN 0.000 nan 8.210 nan 0.000 0.494