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 2yz7_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLKGKKAVVT GSTSGIGLAM ATELAKAGAD VVINGFGQPE DIERERSTLE DATA SEQUENCE SKFGVKAYYL NADLSDAQAT RDFIAKAAEA LGGLDILVNN AGIQHTAPIE DATA SEQUENCE EFPVDKWNAI IALNLSAVFH GTAAALPIMQ KQGWGRIINI ASAHGLVASV DATA SEQUENCE NKSAYVAAKH GVVGLTKVTA LENAGKGITC NAICPGWVRT PLVEKQIEAI DATA SEQUENCE SQQKGIDIEA AARELLAEKQ PSLQFVTPEQ LGGAAVFLSS AAADQMTGTT DATA SEQUENCE LSLDGGWTAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 2 L N 1.386 122.591 121.223 -0.031 0.000 3.062 2 L HA 0.295 4.631 4.340 -0.006 0.000 0.255 2 L C 0.596 177.434 176.870 -0.054 0.000 1.274 2 L CA -0.274 54.540 54.840 -0.044 0.000 1.047 2 L CB 0.121 42.170 42.059 -0.017 0.000 1.402 2 L HN 0.530 nan 8.230 nan 0.000 0.550 3 K N 0.910 121.280 120.400 -0.051 0.000 2.489 3 K HA 0.182 4.498 4.320 -0.006 0.000 0.278 3 K C 1.196 177.758 176.600 -0.063 0.000 1.000 3 K CA 0.998 57.260 56.287 -0.042 0.000 1.012 3 K CB 0.766 33.247 32.500 -0.032 0.000 0.903 3 K HN 0.381 nan 8.250 nan 0.000 0.485 4 G N 2.327 111.100 108.800 -0.046 0.000 2.268 4 G HA2 -0.222 3.735 3.960 -0.006 0.000 0.240 4 G HA3 -0.222 3.735 3.960 -0.006 0.000 0.240 4 G C 0.045 174.905 174.900 -0.066 0.000 1.010 4 G CA -0.172 44.894 45.100 -0.057 0.000 0.618 4 G HN 0.462 nan 8.290 nan 0.000 0.516 5 K N 1.094 121.451 120.400 -0.073 0.000 2.319 5 K HA 0.399 4.715 4.320 -0.006 0.000 0.265 5 K C 0.339 176.927 176.600 -0.020 0.000 1.000 5 K CA 0.270 56.519 56.287 -0.063 0.000 0.943 5 K CB 0.547 33.016 32.500 -0.053 0.000 0.950 5 K HN 0.458 nan 8.250 nan 0.000 0.485 6 K N 1.195 121.589 120.400 -0.011 0.000 2.449 6 K HA 0.450 4.766 4.320 -0.006 0.000 0.257 6 K C -0.729 175.877 176.600 0.010 0.000 0.989 6 K CA -0.503 55.781 56.287 -0.004 0.000 0.916 6 K CB 1.791 34.273 32.500 -0.030 0.000 1.136 6 K HN 0.586 nan 8.250 nan 0.000 0.439 7 A N 2.401 125.235 122.820 0.024 0.000 2.325 7 A HA 0.739 5.056 4.320 -0.006 0.000 0.333 7 A C -0.651 176.953 177.584 0.034 0.000 1.155 7 A CA -0.684 51.373 52.037 0.034 0.000 0.814 7 A CB 1.130 20.157 19.000 0.044 0.000 1.206 7 A HN 0.404 nan 8.150 nan 0.000 0.482 8 V N 1.967 121.900 119.914 0.033 0.000 2.623 8 V HA 0.498 4.614 4.120 -0.006 0.000 0.304 8 V C -0.822 175.325 176.094 0.088 0.000 1.054 8 V CA -0.474 61.855 62.300 0.048 0.000 0.882 8 V CB 1.688 33.498 31.823 -0.022 0.000 1.002 8 V HN 0.691 nan 8.190 nan 0.000 0.424 9 V N 3.336 123.329 119.914 0.132 0.000 2.483 9 V HA 0.546 4.663 4.120 -0.006 0.000 0.297 9 V C 0.428 176.618 176.094 0.160 0.000 1.027 9 V CA -0.532 61.843 62.300 0.124 0.000 0.855 9 V CB 2.001 33.885 31.823 0.101 0.000 0.995 9 V HN 1.002 nan 8.190 nan 0.000 0.424 10 T N 0.574 115.208 114.554 0.135 0.000 2.849 10 T HA 0.529 4.876 4.350 -0.006 0.000 0.284 10 T C 1.129 175.842 174.700 0.020 0.000 1.004 10 T CA 0.298 62.445 62.100 0.079 0.000 1.021 10 T CB 1.300 70.193 68.868 0.042 0.000 1.013 10 T HN 2.000 nan 8.240 nan 0.000 0.527 11 G N 1.197 109.971 108.800 -0.044 0.000 2.421 11 G HA2 -0.239 3.718 3.960 -0.006 0.000 0.300 11 G HA3 -0.239 3.718 3.960 -0.006 0.000 0.300 11 G C 0.387 175.294 174.900 0.012 0.000 0.974 11 G CA 0.416 45.485 45.100 -0.052 0.000 1.062 11 G HN 1.695 nan 8.290 nan 0.000 0.514 12 S N -1.354 114.383 115.700 0.061 0.000 2.484 12 S HA 0.392 4.859 4.470 -0.006 0.000 0.242 12 S C 1.349 176.007 174.600 0.095 0.000 1.158 12 S CA 0.580 58.830 58.200 0.083 0.000 1.162 12 S CB 0.543 63.807 63.200 0.107 0.000 0.850 12 S HN 0.946 nan 8.310 nan 0.000 0.477 13 T N -1.306 113.294 114.554 0.078 0.000 3.086 13 T HA 0.403 4.749 4.350 -0.006 0.000 0.250 13 T C 0.637 175.361 174.700 0.041 0.000 1.074 13 T CA 0.323 62.461 62.100 0.063 0.000 0.988 13 T CB -0.376 68.528 68.868 0.059 0.000 0.988 13 T HN 0.804 nan 8.240 nan 0.000 0.530 14 S N -1.518 114.207 115.700 0.043 0.000 2.663 14 S HA 0.596 5.063 4.470 -0.006 0.000 0.264 14 S C 0.680 175.304 174.600 0.039 0.000 1.112 14 S CA -0.273 57.949 58.200 0.036 0.000 0.823 14 S CB 0.707 63.923 63.200 0.027 0.000 1.111 14 S HN 1.241 nan 8.310 nan 0.000 0.476 15 G N 1.483 110.305 108.800 0.037 0.000 2.661 15 G HA2 -0.306 3.651 3.960 -0.006 0.000 0.327 15 G HA3 -0.306 3.651 3.960 -0.006 0.000 0.327 15 G C 0.966 175.894 174.900 0.047 0.000 1.320 15 G CA 0.769 45.893 45.100 0.040 0.000 0.997 15 G HN 1.207 nan 8.290 nan 0.000 0.543 16 I N 1.820 122.419 120.570 0.049 0.000 2.068 16 I HA -0.209 3.958 4.170 -0.006 0.000 0.238 16 I C 3.266 179.413 176.117 0.050 0.000 1.046 16 I CA 2.697 64.029 61.300 0.052 0.000 1.306 16 I CB -2.193 35.838 38.000 0.053 0.000 1.023 16 I HN 0.729 nan 8.210 nan 0.000 0.399 17 G N 1.294 110.122 108.800 0.047 0.000 2.553 17 G HA2 -0.313 3.644 3.960 -0.006 0.000 0.218 17 G HA3 -0.313 3.644 3.960 -0.006 0.000 0.218 17 G C 1.729 176.667 174.900 0.063 0.000 1.195 17 G CA 1.205 46.336 45.100 0.052 0.000 0.779 17 G HN 0.397 nan 8.290 nan 0.000 0.577 18 L N 1.434 122.696 121.223 0.065 0.000 2.261 18 L HA 0.120 4.456 4.340 -0.006 0.000 0.216 18 L C 2.884 179.802 176.870 0.079 0.000 1.114 18 L CA 1.948 56.834 54.840 0.077 0.000 0.777 18 L CB -0.565 41.535 42.059 0.069 0.000 0.910 18 L HN 0.263 nan 8.230 nan 0.000 0.440 19 A N -0.823 122.036 122.820 0.066 0.000 1.897 19 A HA -0.147 4.169 4.320 -0.006 0.000 0.215 19 A C 2.258 179.873 177.584 0.051 0.000 1.181 19 A CA 1.821 53.896 52.037 0.063 0.000 0.620 19 A CB -0.432 18.602 19.000 0.057 0.000 0.821 19 A HN 0.495 nan 8.150 nan 0.000 0.443 20 M N -0.578 119.051 119.600 0.048 0.000 2.200 20 M HA -0.046 4.431 4.480 -0.006 0.000 0.265 20 M C 2.463 178.782 176.300 0.032 0.000 1.066 20 M CA 1.181 56.503 55.300 0.037 0.000 1.127 20 M CB -0.263 32.362 32.600 0.041 0.000 1.379 20 M HN 0.461 nan 8.290 nan 0.000 0.420 21 A N -0.275 122.578 122.820 0.056 0.000 1.940 21 A HA -0.166 4.150 4.320 -0.006 0.000 0.219 21 A C 2.163 179.776 177.584 0.049 0.000 1.176 21 A CA 2.274 54.352 52.037 0.068 0.000 0.631 21 A CB -1.135 17.927 19.000 0.103 0.000 0.814 21 A HN 0.442 nan 8.150 nan 0.000 0.446 22 T N -0.691 113.898 114.554 0.059 0.000 2.737 22 T HA -0.106 4.240 4.350 -0.006 0.000 0.265 22 T C 1.930 176.487 174.700 -0.239 0.000 1.038 22 T CA 1.776 63.904 62.100 0.046 0.000 1.144 22 T CB -0.202 68.760 68.868 0.157 0.000 0.866 22 T HN 0.531 nan 8.240 nan 0.000 0.434 23 E N 0.631 120.749 120.200 -0.137 0.000 2.152 23 E HA 0.067 4.413 4.350 -0.006 0.000 0.192 23 E C 2.069 178.566 176.600 -0.173 0.000 0.983 23 E CA 0.507 56.804 56.400 -0.172 0.000 0.818 23 E CB -0.362 29.302 29.700 -0.061 0.000 0.758 23 E HN 0.413 nan 8.360 nan 0.000 0.467 24 L N -0.370 120.791 121.223 -0.103 0.000 2.017 24 L HA -0.170 4.167 4.340 -0.006 0.000 0.208 24 L C 2.384 179.185 176.870 -0.114 0.000 1.073 24 L CA 1.267 56.067 54.840 -0.067 0.000 0.745 24 L CB -0.529 41.524 42.059 -0.010 0.000 0.894 24 L HN 0.153 nan 8.230 nan 0.000 0.432 25 A N -0.009 122.716 122.820 -0.158 0.000 1.877 25 A HA -0.267 4.050 4.320 -0.006 0.000 0.216 25 A C 2.373 179.730 177.584 -0.378 0.000 1.186 25 A CA 1.980 53.919 52.037 -0.162 0.000 0.620 25 A CB -0.514 18.474 19.000 -0.019 0.000 0.822 25 A HN 0.317 nan 8.150 nan 0.000 0.443 26 K N -0.340 119.545 120.400 -0.858 0.000 2.211 26 K HA -0.085 4.232 4.320 -0.006 0.000 0.204 26 K C 1.729 178.159 176.600 -0.282 0.000 1.047 26 K CA 1.107 56.896 56.287 -0.830 0.000 0.935 26 K CB -0.254 31.738 32.500 -0.848 0.000 0.728 26 K HN 0.410 nan 8.250 nan 0.000 0.452 27 A N -0.320 122.379 122.820 -0.202 0.000 2.238 27 A HA 0.183 4.500 4.320 -0.006 0.000 0.208 27 A C 1.313 178.862 177.584 -0.057 0.000 1.177 27 A CA 0.896 52.879 52.037 -0.091 0.000 0.804 27 A CB -0.166 18.798 19.000 -0.060 0.000 0.823 27 A HN 0.530 nan 8.150 nan 0.000 0.482 28 G N -2.497 106.268 108.800 -0.058 0.000 2.184 28 G HA2 0.164 4.121 3.960 -0.006 0.000 0.206 28 G HA3 0.164 4.121 3.960 -0.006 0.000 0.206 28 G C 0.344 175.240 174.900 -0.005 0.000 0.995 28 G CA 0.101 45.191 45.100 -0.016 0.000 0.651 28 G HN 1.477 nan 8.290 nan 0.000 0.511 29 A N 0.029 122.843 122.820 -0.011 0.000 2.302 29 A HA 0.657 4.974 4.320 -0.006 0.000 0.285 29 A C -0.114 177.496 177.584 0.043 0.000 1.105 29 A CA -0.105 51.937 52.037 0.008 0.000 0.816 29 A CB 0.562 19.566 19.000 0.006 0.000 1.067 29 A HN 0.174 nan 8.150 nan 0.000 0.489 30 D N 0.013 120.449 120.400 0.059 0.000 2.304 30 D HA 0.451 5.088 4.640 -0.006 0.000 0.247 30 D C 0.271 176.637 176.300 0.112 0.000 1.089 30 D CA 0.259 54.325 54.000 0.111 0.000 0.910 30 D CB 1.518 42.397 40.800 0.132 0.000 1.199 30 D HN 0.556 nan 8.370 nan 0.000 0.426 31 V N -1.194 118.819 119.914 0.165 0.000 3.141 31 V HA 0.806 4.923 4.120 -0.006 0.000 0.312 31 V C -0.855 175.361 176.094 0.204 0.000 1.157 31 V CA -0.831 61.559 62.300 0.149 0.000 1.041 31 V CB 2.168 34.073 31.823 0.136 0.000 1.071 31 V HN 0.201 nan 8.190 nan 0.000 0.441 32 V N 2.790 122.801 119.914 0.162 0.000 2.488 32 V HA 0.512 4.629 4.120 -0.006 0.000 0.293 32 V C -0.531 175.696 176.094 0.222 0.000 1.027 32 V CA -0.159 62.255 62.300 0.189 0.000 0.862 32 V CB 1.081 32.952 31.823 0.081 0.000 1.008 32 V HN 0.788 nan 8.190 nan 0.000 0.428 33 I N 4.803 125.539 120.570 0.276 0.000 2.677 33 I HA 0.531 4.698 4.170 -0.006 0.000 0.305 33 I C 0.364 176.686 176.117 0.343 0.000 0.988 33 I CA 0.359 61.837 61.300 0.296 0.000 1.260 33 I CB 1.271 39.453 38.000 0.303 0.000 1.410 33 I HN 0.779 nan 8.210 nan 0.000 0.523 34 N N 1.742 120.615 118.700 0.289 0.000 2.825 34 N HA 0.637 5.374 4.740 -0.006 0.000 0.253 34 N C -0.961 174.671 175.510 0.202 0.000 1.426 34 N CA 0.139 53.295 53.050 0.176 0.000 0.851 34 N CB 2.273 40.729 38.487 -0.052 0.000 1.470 34 N HN 0.839 nan 8.380 nan 0.000 0.517 35 G N 0.328 109.227 108.800 0.165 0.000 2.539 35 G HA2 0.026 3.983 3.960 -0.006 0.000 0.686 35 G HA3 0.026 3.983 3.960 -0.006 0.000 0.686 35 G C -1.143 173.991 174.900 0.390 0.000 1.258 35 G CA -0.818 44.347 45.100 0.110 0.000 0.846 35 G HN 0.425 nan 8.290 nan 0.000 0.647 36 F N 0.564 120.559 119.950 0.075 0.000 2.382 36 F HA 0.649 5.173 4.527 -0.006 0.000 0.331 36 F C 1.306 177.130 175.800 0.040 0.000 1.121 36 F CA 0.213 58.253 58.000 0.066 0.000 1.183 36 F CB 1.771 40.793 39.000 0.037 0.000 1.207 36 F HN 1.127 nan 8.300 nan 0.000 0.555 37 G N 0.945 109.877 108.800 0.221 0.000 2.340 37 G HA2 0.225 4.181 3.960 -0.006 0.000 0.300 37 G HA3 0.225 4.181 3.960 -0.006 0.000 0.300 37 G C -2.102 172.823 174.900 0.042 0.000 1.488 37 G CA -1.156 44.004 45.100 0.100 0.000 0.878 37 G HN 0.552 nan 8.290 nan 0.000 0.618 38 Q N 1.686 121.499 119.800 0.020 0.000 2.242 38 Q HA 0.255 4.592 4.340 -0.006 0.000 0.284 38 Q C -0.531 175.451 176.000 -0.030 0.000 1.130 38 Q CA -0.415 55.388 55.803 -0.000 0.000 0.940 38 Q CB 0.934 29.672 28.738 0.000 0.000 1.146 38 Q HN 0.250 nan 8.270 nan 0.000 0.388 39 P HA -0.309 nan 4.420 nan 0.000 0.222 39 P C 0.069 177.321 177.300 -0.079 0.000 1.157 39 P CA 2.039 65.098 63.100 -0.068 0.000 0.905 39 P CB 0.283 31.963 31.700 -0.033 0.000 0.792 40 E N -0.060 120.110 120.200 -0.050 0.000 2.077 40 E HA -0.173 4.174 4.350 -0.006 0.000 0.193 40 E C 1.885 178.451 176.600 -0.055 0.000 0.989 40 E CA 1.380 57.753 56.400 -0.046 0.000 0.800 40 E CB -1.040 28.642 29.700 -0.029 0.000 0.746 40 E HN 0.331 nan 8.360 nan 0.000 0.452 41 D N 0.754 121.123 120.400 -0.052 0.000 2.087 41 D HA -0.158 4.479 4.640 -0.006 0.000 0.192 41 D C 1.978 178.231 176.300 -0.078 0.000 0.993 41 D CA 0.945 54.915 54.000 -0.049 0.000 0.828 41 D CB -0.295 40.485 40.800 -0.033 0.000 0.968 41 D HN 0.091 nan 8.370 nan 0.000 0.448 42 I N 1.346 121.837 120.570 -0.131 0.000 2.053 42 I HA -0.257 3.909 4.170 -0.006 0.000 0.236 42 I C 2.366 178.366 176.117 -0.195 0.000 1.038 42 I CA 1.420 62.575 61.300 -0.242 0.000 1.304 42 I CB -1.200 36.502 38.000 -0.496 0.000 1.023 42 I HN 0.075 nan 8.210 nan 0.000 0.395 43 E N 0.633 120.731 120.200 -0.171 0.000 2.070 43 E HA -0.261 4.086 4.350 -0.006 0.000 0.197 43 E C 2.296 178.859 176.600 -0.061 0.000 1.004 43 E CA 1.441 57.784 56.400 -0.096 0.000 0.805 43 E CB -0.345 29.316 29.700 -0.066 0.000 0.744 43 E HN 0.377 nan 8.360 nan 0.000 0.451 44 R N 0.549 121.015 120.500 -0.057 0.000 2.096 44 R HA -0.210 4.127 4.340 -0.006 0.000 0.240 44 R C 2.178 178.457 176.300 -0.035 0.000 1.139 44 R CA 2.017 58.092 56.100 -0.042 0.000 0.952 44 R CB -0.129 30.149 30.300 -0.037 0.000 0.854 44 R HN -0.031 nan 8.270 nan 0.000 0.436 45 E N 0.124 120.305 120.200 -0.032 0.000 2.072 45 E HA -0.140 4.207 4.350 -0.006 0.000 0.191 45 E C 2.008 178.613 176.600 0.008 0.000 0.985 45 E CA 1.089 57.484 56.400 -0.008 0.000 0.801 45 E CB -0.125 29.577 29.700 0.004 0.000 0.750 45 E HN 0.204 nan 8.360 nan 0.000 0.452 46 R N -0.113 120.388 120.500 0.002 0.000 2.105 46 R HA -0.138 4.199 4.340 -0.006 0.000 0.239 46 R C 2.319 178.626 176.300 0.011 0.000 1.135 46 R CA 1.638 57.758 56.100 0.034 0.000 0.967 46 R CB -0.430 29.895 30.300 0.043 0.000 0.861 46 R HN 0.178 nan 8.270 nan 0.000 0.442 47 S N -0.849 114.841 115.700 -0.017 0.000 2.371 47 S HA -0.108 4.359 4.470 -0.006 0.000 0.224 47 S C 1.860 176.431 174.600 -0.049 0.000 1.029 47 S CA 1.765 59.944 58.200 -0.034 0.000 0.978 47 S CB -0.261 62.916 63.200 -0.039 0.000 0.833 47 S HN 0.447 nan 8.310 nan 0.000 0.466 48 T N 1.192 115.714 114.554 -0.054 0.000 3.051 48 T HA 0.142 4.489 4.350 -0.006 0.000 0.269 48 T C 1.475 176.084 174.700 -0.152 0.000 1.127 48 T CA 0.810 62.850 62.100 -0.100 0.000 1.107 48 T CB -0.311 68.507 68.868 -0.083 0.000 0.898 48 T HN 0.347 nan 8.240 nan 0.000 0.517 49 L N -0.171 121.030 121.223 -0.036 0.000 2.102 49 L HA 0.119 4.456 4.340 -0.006 0.000 0.202 49 L C 2.617 179.521 176.870 0.055 0.000 1.076 49 L CA 1.102 55.991 54.840 0.081 0.000 0.761 49 L CB -0.348 41.833 42.059 0.203 0.000 0.921 49 L HN 0.247 nan 8.230 nan 0.000 0.444 50 E N 0.170 120.381 120.200 0.020 0.000 2.012 50 E HA -0.257 4.089 4.350 -0.006 0.000 0.197 50 E C 2.261 178.843 176.600 -0.029 0.000 1.007 50 E CA 2.116 58.520 56.400 0.006 0.000 0.816 50 E CB 0.040 29.721 29.700 -0.032 0.000 0.762 50 E HN 0.474 nan 8.360 nan 0.000 0.451 51 S N 0.390 116.043 115.700 -0.078 0.000 2.356 51 S HA -0.205 4.262 4.470 -0.006 0.000 0.223 51 S C 1.992 176.499 174.600 -0.154 0.000 1.032 51 S CA 1.467 59.609 58.200 -0.096 0.000 1.005 51 S CB -0.284 62.859 63.200 -0.095 0.000 0.867 51 S HN 0.135 nan 8.310 nan 0.000 0.449 52 K N -0.178 120.032 120.400 -0.317 0.000 2.288 52 K HA 0.093 4.409 4.320 -0.006 0.000 0.201 52 K C 0.236 176.528 176.600 -0.512 0.000 1.048 52 K CA 0.865 56.839 56.287 -0.522 0.000 0.956 52 K CB -0.050 31.939 32.500 -0.851 0.000 0.746 52 K HN 0.474 nan 8.250 nan 0.000 0.461 53 F N -0.794 119.162 119.950 0.010 0.000 2.746 53 F HA 0.340 4.864 4.527 -0.005 0.000 0.320 53 F C 0.897 176.704 175.800 0.012 0.000 1.097 53 F CA -0.340 57.668 58.000 0.014 0.000 1.195 53 F CB 0.664 39.676 39.000 0.021 0.000 1.056 53 F HN 0.033 nan 8.300 nan 0.000 0.562 54 G N 2.057 110.932 108.800 0.125 0.000 2.356 54 G HA2 -0.120 3.837 3.960 -0.006 0.000 0.296 54 G HA3 -0.120 3.837 3.960 -0.006 0.000 0.296 54 G C -0.039 174.914 174.900 0.088 0.000 1.022 54 G CA 0.579 45.727 45.100 0.079 0.000 0.961 54 G HN 0.613 nan 8.290 nan 0.000 0.510 55 V N -4.986 114.993 119.914 0.109 0.000 3.141 55 V HA 0.861 4.978 4.120 -0.006 0.000 0.312 55 V C 0.171 176.312 176.094 0.079 0.000 1.157 55 V CA -2.068 60.292 62.300 0.099 0.000 1.041 55 V CB 1.970 33.866 31.823 0.123 0.000 1.071 55 V HN 0.091 nan 8.190 nan 0.000 0.441 56 K N 1.452 121.908 120.400 0.093 0.000 2.298 56 K HA 0.734 5.050 4.320 -0.006 0.000 0.280 56 K C -0.252 176.415 176.600 0.111 0.000 1.032 56 K CA 0.338 56.660 56.287 0.057 0.000 0.958 56 K CB 1.387 34.016 32.500 0.216 0.000 0.978 56 K HN 1.204 nan 8.250 nan 0.000 0.472 57 A N 4.422 127.213 122.820 -0.048 0.000 2.457 57 A HA 0.478 4.794 4.320 -0.006 0.000 0.283 57 A C -1.497 176.098 177.584 0.019 0.000 1.166 57 A CA -0.748 51.348 52.037 0.098 0.000 0.740 57 A CB 0.338 19.395 19.000 0.096 0.000 1.181 57 A HN 0.535 nan 8.150 nan 0.000 0.446 58 Y N 0.164 120.528 120.300 0.107 0.000 2.488 58 Y HA 0.603 5.149 4.550 -0.005 0.000 0.325 58 Y C -0.259 175.759 175.900 0.196 0.000 1.204 58 Y CA -1.021 57.152 58.100 0.123 0.000 1.229 58 Y CB 1.046 39.552 38.460 0.076 0.000 1.274 58 Y HN 0.625 nan 8.280 nan 0.000 0.493 59 Y N 2.306 122.747 120.300 0.234 0.000 2.338 59 Y HA 0.658 5.204 4.550 -0.006 0.000 0.333 59 Y C -1.895 174.121 175.900 0.193 0.000 0.968 59 Y CA -1.439 56.772 58.100 0.185 0.000 1.123 59 Y CB 0.736 39.271 38.460 0.124 0.000 1.165 59 Y HN 0.524 nan 8.280 nan 0.000 0.452 60 L N 6.169 127.110 121.223 -0.470 0.000 2.356 60 L HA 0.414 4.751 4.340 -0.006 0.000 0.277 60 L C -0.604 175.914 176.870 -0.588 0.000 0.996 60 L CA -0.976 53.661 54.840 -0.337 0.000 0.822 60 L CB 1.825 43.936 42.059 0.086 0.000 1.256 60 L HN 0.650 nan 8.230 nan 0.000 0.413 61 N N 2.448 120.836 118.700 -0.520 0.000 2.530 61 N HA 0.729 5.466 4.740 -0.006 0.000 0.277 61 N C -0.958 174.474 175.510 -0.130 0.000 1.168 61 N CA -0.023 52.852 53.050 -0.292 0.000 0.979 61 N CB 1.413 39.858 38.487 -0.070 0.000 1.141 61 N HN 0.784 nan 8.380 nan 0.000 0.459 62 A N 1.942 124.710 122.820 -0.087 0.000 2.572 62 A HA 0.191 4.508 4.320 -0.006 0.000 0.303 62 A C -1.832 175.797 177.584 0.076 0.000 1.059 62 A CA -0.815 51.163 52.037 -0.098 0.000 0.788 62 A CB 0.653 19.427 19.000 -0.378 0.000 1.282 62 A HN 0.657 nan 8.150 nan 0.000 0.397 63 D N 3.369 123.873 120.400 0.173 0.000 2.479 63 D HA 0.314 4.951 4.640 -0.006 0.000 0.218 63 D C 1.009 177.369 176.300 0.100 0.000 1.131 63 D CA -0.313 53.898 54.000 0.352 0.000 0.916 63 D CB 0.302 41.317 40.800 0.358 0.000 1.022 63 D HN 0.497 nan 8.370 nan 0.000 0.515 64 L N 2.309 123.518 121.223 -0.023 0.000 2.351 64 L HA -0.205 4.131 4.340 -0.006 0.000 0.220 64 L C 2.251 179.135 176.870 0.022 0.000 1.127 64 L CA 1.036 55.853 54.840 -0.038 0.000 0.786 64 L CB -0.526 41.474 42.059 -0.097 0.000 0.914 64 L HN 0.352 nan 8.230 nan 0.000 0.443 65 S N -1.828 113.894 115.700 0.037 0.000 2.595 65 S HA -0.132 4.335 4.470 -0.006 0.000 0.235 65 S C 0.429 175.065 174.600 0.060 0.000 0.974 65 S CA 0.245 58.475 58.200 0.051 0.000 0.942 65 S CB -0.576 62.658 63.200 0.058 0.000 0.766 65 S HN 0.494 nan 8.310 nan 0.000 0.536 66 D N 0.086 120.514 120.400 0.047 0.000 2.440 66 D HA 0.690 5.327 4.640 -0.006 0.000 0.239 66 D C 1.007 177.283 176.300 -0.039 0.000 1.084 66 D CA -0.026 53.983 54.000 0.016 0.000 0.843 66 D CB 1.294 42.104 40.800 0.017 0.000 1.097 66 D HN 0.055 nan 8.370 nan 0.000 0.531 67 A N 3.565 126.308 122.820 -0.129 0.000 1.882 67 A HA -0.345 3.972 4.320 -0.006 0.000 0.220 67 A C 1.958 179.337 177.584 -0.342 0.000 1.253 67 A CA 2.137 53.873 52.037 -0.502 0.000 0.664 67 A CB -0.907 17.749 19.000 -0.574 0.000 0.838 67 A HN 0.659 nan 8.150 nan 0.000 0.460 68 Q N -0.699 118.991 119.800 -0.183 0.000 2.084 68 Q HA 0.003 4.340 4.340 -0.006 0.000 0.202 68 Q C 2.128 178.107 176.000 -0.035 0.000 0.978 68 Q CA 2.326 58.071 55.803 -0.096 0.000 0.844 68 Q CB -0.755 27.949 28.738 -0.056 0.000 0.898 68 Q HN 0.612 nan 8.270 nan 0.000 0.426 69 A N -0.338 122.473 122.820 -0.016 0.000 1.917 69 A HA -0.233 4.083 4.320 -0.006 0.000 0.219 69 A C 2.326 179.957 177.584 0.079 0.000 1.182 69 A CA 2.597 54.650 52.037 0.027 0.000 0.633 69 A CB -1.465 17.548 19.000 0.021 0.000 0.819 69 A HN 0.656 nan 8.150 nan 0.000 0.448 70 T N -2.310 112.285 114.554 0.068 0.000 2.867 70 T HA -0.117 4.229 4.350 -0.006 0.000 0.268 70 T C 1.953 176.768 174.700 0.192 0.000 1.057 70 T CA 1.317 63.518 62.100 0.168 0.000 1.136 70 T CB -0.348 68.605 68.868 0.142 0.000 0.874 70 T HN 0.525 nan 8.240 nan 0.000 0.466 71 R N 0.826 121.368 120.500 0.070 0.000 2.092 71 R HA -0.014 4.323 4.340 -0.006 0.000 0.231 71 R C 2.153 178.464 176.300 0.017 0.000 1.119 71 R CA 1.866 57.982 56.100 0.026 0.000 0.970 71 R CB -0.300 29.987 30.300 -0.022 0.000 0.864 71 R HN 0.469 nan 8.270 nan 0.000 0.440 72 D N -0.236 120.186 120.400 0.037 0.000 2.194 72 D HA -0.117 4.520 4.640 -0.006 0.000 0.204 72 D C 1.390 177.712 176.300 0.036 0.000 0.964 72 D CA 0.595 54.608 54.000 0.021 0.000 0.846 72 D CB -0.082 40.733 40.800 0.025 0.000 0.962 72 D HN 0.071 nan 8.370 nan 0.000 0.490 73 F N 1.635 121.564 119.950 -0.035 0.000 2.091 73 F HA -0.210 4.313 4.527 -0.006 0.000 0.299 73 F C 1.863 177.637 175.800 -0.044 0.000 1.103 73 F CA 1.197 59.174 58.000 -0.038 0.000 1.228 73 F CB -0.555 38.429 39.000 -0.027 0.000 0.984 73 F HN 0.047 nan 8.300 nan 0.000 0.477 74 I N 0.244 120.533 120.570 -0.469 0.000 2.394 74 I HA -0.074 4.092 4.170 -0.006 0.000 0.251 74 I C 2.272 178.183 176.117 -0.344 0.000 1.136 74 I CA 1.501 62.460 61.300 -0.569 0.000 1.425 74 I CB -0.659 37.172 38.000 -0.281 0.000 1.079 74 I HN 0.192 nan 8.210 nan 0.000 0.425 75 A N 1.387 124.084 122.820 -0.205 0.000 1.858 75 A HA -0.233 4.083 4.320 -0.006 0.000 0.216 75 A C 2.178 179.665 177.584 -0.161 0.000 1.190 75 A CA 2.036 53.986 52.037 -0.145 0.000 0.617 75 A CB -0.589 18.358 19.000 -0.088 0.000 0.827 75 A HN 0.390 nan 8.150 nan 0.000 0.443 76 K N 0.257 120.562 120.400 -0.159 0.000 2.032 76 K HA -0.007 4.309 4.320 -0.006 0.000 0.209 76 K C 2.202 178.680 176.600 -0.205 0.000 1.048 76 K CA 1.468 57.672 56.287 -0.138 0.000 0.927 76 K CB -0.870 31.582 32.500 -0.080 0.000 0.712 76 K HN 0.445 nan 8.250 nan 0.000 0.441 77 A N 1.062 123.687 122.820 -0.325 0.000 1.869 77 A HA -0.254 4.063 4.320 -0.006 0.000 0.218 77 A C 2.402 179.818 177.584 -0.279 0.000 1.203 77 A CA 2.746 54.567 52.037 -0.361 0.000 0.638 77 A CB -1.301 17.352 19.000 -0.577 0.000 0.831 77 A HN 0.334 nan 8.150 nan 0.000 0.450 78 A N -0.993 121.682 122.820 -0.242 0.000 1.978 78 A HA -0.199 4.117 4.320 -0.006 0.000 0.220 78 A C 2.047 179.532 177.584 -0.166 0.000 1.170 78 A CA 1.910 53.839 52.037 -0.180 0.000 0.636 78 A CB -0.523 18.390 19.000 -0.144 0.000 0.810 78 A HN 0.721 nan 8.150 nan 0.000 0.448 79 E N -0.327 119.776 120.200 -0.161 0.000 2.107 79 E HA -0.053 4.293 4.350 -0.006 0.000 0.191 79 E C 2.097 178.592 176.600 -0.175 0.000 0.982 79 E CA 0.776 57.095 56.400 -0.134 0.000 0.809 79 E CB -0.194 29.445 29.700 -0.102 0.000 0.756 79 E HN 0.554 nan 8.360 nan 0.000 0.459 80 A N 0.601 123.266 122.820 -0.258 0.000 2.015 80 A HA -0.083 4.234 4.320 -0.006 0.000 0.219 80 A C 2.023 179.228 177.584 -0.632 0.000 1.163 80 A CA 0.841 52.609 52.037 -0.448 0.000 0.646 80 A CB -0.253 18.418 19.000 -0.549 0.000 0.806 80 A HN 0.272 nan 8.150 nan 0.000 0.448 81 L N -1.978 118.992 121.223 -0.422 0.000 2.354 81 L HA 0.236 4.573 4.340 -0.006 0.000 0.212 81 L C 1.619 178.398 176.870 -0.153 0.000 1.091 81 L CA 0.592 55.256 54.840 -0.293 0.000 0.828 81 L CB -0.120 41.813 42.059 -0.209 0.000 0.973 81 L HN 0.538 nan 8.230 nan 0.000 0.461 82 G N 0.335 109.054 108.800 -0.135 0.000 2.182 82 G HA2 0.003 3.960 3.960 -0.006 0.000 0.248 82 G HA3 0.003 3.960 3.960 -0.006 0.000 0.248 82 G C 0.357 175.215 174.900 -0.070 0.000 1.042 82 G CA 0.074 45.124 45.100 -0.083 0.000 0.775 82 G HN 0.780 nan 8.290 nan 0.000 0.501 83 G N -1.599 107.152 108.800 -0.082 0.000 2.359 83 G HA2 0.542 4.498 3.960 -0.006 0.000 0.293 83 G HA3 0.542 4.498 3.960 -0.006 0.000 0.293 83 G C -1.468 173.392 174.900 -0.067 0.000 1.300 83 G CA -0.261 44.802 45.100 -0.062 0.000 0.888 83 G HN 1.280 nan 8.290 nan 0.000 0.541 84 L N 1.017 122.217 121.223 -0.037 0.000 2.811 84 L HA 0.307 4.644 4.340 -0.006 0.000 0.251 84 L C -0.500 176.386 176.870 0.027 0.000 0.971 84 L CA -0.637 54.185 54.840 -0.029 0.000 0.990 84 L CB 1.453 43.476 42.059 -0.059 0.000 1.320 84 L HN 0.712 nan 8.230 nan 0.000 0.473 85 D N 3.111 123.548 120.400 0.062 0.000 2.338 85 D HA 0.276 4.913 4.640 -0.006 0.000 0.224 85 D C 0.492 176.900 176.300 0.182 0.000 0.967 85 D CA 0.956 55.063 54.000 0.178 0.000 0.896 85 D CB 1.191 42.084 40.800 0.155 0.000 1.028 85 D HN 0.306 nan 8.370 nan 0.000 0.493 86 I N 1.336 121.969 120.570 0.105 0.000 2.465 86 I HA 0.291 4.457 4.170 -0.006 0.000 0.291 86 I C -1.149 174.987 176.117 0.031 0.000 1.014 86 I CA -1.080 60.264 61.300 0.074 0.000 1.093 86 I CB 2.649 40.699 38.000 0.083 0.000 1.267 86 I HN -0.199 nan 8.210 nan 0.000 0.431 87 L N 8.050 129.282 121.223 0.015 0.000 2.376 87 L HA 0.628 4.965 4.340 -0.006 0.000 0.275 87 L C -1.175 175.706 176.870 0.017 0.000 0.987 87 L CA -0.422 54.424 54.840 0.011 0.000 0.828 87 L CB 1.805 43.859 42.059 -0.008 0.000 1.249 87 L HN 0.334 nan 8.230 nan 0.000 0.409 88 V N 4.909 124.845 119.914 0.037 0.000 2.357 88 V HA 0.434 4.551 4.120 -0.006 0.000 0.284 88 V C -0.163 175.958 176.094 0.044 0.000 1.018 88 V CA -0.531 61.789 62.300 0.034 0.000 0.841 88 V CB 1.276 33.124 31.823 0.041 0.000 0.991 88 V HN 0.816 nan 8.190 nan 0.000 0.437 89 N N 3.869 122.584 118.700 0.025 0.000 2.462 89 N HA 0.262 4.999 4.740 -0.006 0.000 0.242 89 N C 0.640 176.154 175.510 0.007 0.000 1.010 89 N CA -0.302 52.762 53.050 0.023 0.000 0.939 89 N CB 0.805 39.297 38.487 0.009 0.000 1.127 89 N HN 0.705 nan 8.380 nan 0.000 0.509 90 N N 2.062 120.769 118.700 0.011 0.000 2.557 90 N HA 0.147 4.884 4.740 -0.006 0.000 0.217 90 N C -0.133 175.368 175.510 -0.015 0.000 1.062 90 N CA -0.086 52.965 53.050 0.002 0.000 0.863 90 N CB 0.308 38.806 38.487 0.019 0.000 1.390 90 N HN 0.522 nan 8.380 nan 0.000 0.445 91 A N 0.046 122.847 122.820 -0.032 0.000 2.608 91 A HA 0.385 4.702 4.320 -0.006 0.000 0.247 91 A C 0.587 178.141 177.584 -0.051 0.000 0.972 91 A CA 1.195 53.191 52.037 -0.068 0.000 0.838 91 A CB -0.946 17.993 19.000 -0.102 0.000 0.856 91 A HN 0.524 nan 8.150 nan 0.000 0.478 92 G N 0.931 109.707 108.800 -0.041 0.000 2.667 92 G HA2 0.638 4.595 3.960 -0.006 0.000 0.294 92 G HA3 0.638 4.595 3.960 -0.006 0.000 0.294 92 G C -0.831 174.091 174.900 0.037 0.000 1.467 92 G CA -0.126 44.978 45.100 0.008 0.000 0.852 92 G HN 1.751 nan 8.290 nan 0.000 0.521 93 I N -2.498 118.124 120.570 0.087 0.000 2.969 93 I HA 0.816 4.982 4.170 -0.006 0.000 0.307 93 I C -1.150 175.077 176.117 0.184 0.000 1.149 93 I CA -1.109 60.248 61.300 0.096 0.000 1.008 93 I CB 2.596 40.629 38.000 0.055 0.000 1.232 93 I HN 0.413 nan 8.210 nan 0.000 0.435 94 Q N 1.792 121.673 119.800 0.136 0.000 2.495 94 Q HA 0.538 4.874 4.340 -0.006 0.000 0.287 94 Q C -1.848 174.258 176.000 0.177 0.000 1.078 94 Q CA -0.847 55.032 55.803 0.127 0.000 0.793 94 Q CB 3.003 31.693 28.738 -0.081 0.000 1.459 94 Q HN 0.905 nan 8.270 nan 0.000 0.422 95 H N -0.822 118.291 119.070 0.071 0.000 3.163 95 H HA 0.317 4.870 4.556 -0.006 0.000 0.322 95 H C -1.577 173.790 175.328 0.065 0.000 1.047 95 H CA -0.037 56.017 56.048 0.010 0.000 1.418 95 H CB 1.093 30.800 29.762 -0.092 0.000 2.016 95 H HN 0.414 nan 8.280 nan 0.000 0.454 96 T N 3.713 117.955 114.554 -0.519 0.000 2.806 96 T HA 0.801 5.147 4.350 -0.006 0.000 0.290 96 T C -0.651 173.852 174.700 -0.328 0.000 0.966 96 T CA 0.331 62.273 62.100 -0.264 0.000 1.060 96 T CB 0.810 69.568 68.868 -0.182 0.000 0.927 96 T HN 0.828 nan 8.240 nan 0.000 0.485 97 A N 4.898 127.733 122.820 0.025 0.000 2.592 97 A HA 0.595 4.912 4.320 -0.006 0.000 0.300 97 A C -3.272 174.481 177.584 0.282 0.000 0.994 97 A CA -1.432 50.660 52.037 0.091 0.000 0.707 97 A CB 0.371 19.367 19.000 -0.005 0.000 1.273 97 A HN 0.516 nan 8.150 nan 0.000 0.413 98 P HA 0.337 nan 4.420 nan 0.000 0.269 98 P C 1.100 178.533 177.300 0.222 0.000 1.215 98 P CA -0.317 62.880 63.100 0.161 0.000 0.780 98 P CB 0.399 32.157 31.700 0.097 0.000 0.898 99 I N 1.870 122.529 120.570 0.149 0.000 2.068 99 I HA -0.330 3.837 4.170 -0.006 0.000 0.238 99 I C 2.301 178.494 176.117 0.126 0.000 1.046 99 I CA 1.842 63.211 61.300 0.116 0.000 1.306 99 I CB -0.863 37.149 38.000 0.020 0.000 1.023 99 I HN 0.538 nan 8.210 nan 0.000 0.399 100 E N 1.556 121.801 120.200 0.075 0.000 2.284 100 E HA -0.290 4.056 4.350 -0.006 0.000 0.200 100 E C 1.225 177.874 176.600 0.082 0.000 1.008 100 E CA 1.796 58.231 56.400 0.057 0.000 0.829 100 E CB -0.500 29.223 29.700 0.038 0.000 0.744 100 E HN 0.665 nan 8.360 nan 0.000 0.491 101 E N -0.636 119.638 120.200 0.122 0.000 2.501 101 E HA 0.177 4.523 4.350 -0.006 0.000 0.201 101 E C -0.729 175.966 176.600 0.159 0.000 1.016 101 E CA -0.508 55.960 56.400 0.113 0.000 0.920 101 E CB 0.171 29.922 29.700 0.085 0.000 1.023 101 E HN 0.098 nan 8.360 nan 0.000 0.474 102 F N 2.467 122.467 119.950 0.085 0.000 2.444 102 F HA 0.207 4.731 4.527 -0.004 0.000 0.360 102 F C -2.025 173.832 175.800 0.096 0.000 1.106 102 F CA -2.699 55.383 58.000 0.136 0.000 1.170 102 F CB 0.677 39.778 39.000 0.167 0.000 1.113 102 F HN -0.145 nan 8.300 nan 0.000 0.521 103 P HA -0.081 nan 4.420 nan 0.000 0.259 103 P C 0.998 178.405 177.300 0.178 0.000 1.211 103 P CA 0.139 63.245 63.100 0.010 0.000 0.810 103 P CB 0.452 32.040 31.700 -0.186 0.000 0.815 104 V N 2.268 122.283 119.914 0.167 0.000 2.363 104 V HA -0.363 3.753 4.120 -0.006 0.000 0.254 104 V C 1.693 177.925 176.094 0.229 0.000 1.074 104 V CA 2.536 64.950 62.300 0.190 0.000 1.069 104 V CB -1.421 30.446 31.823 0.073 0.000 0.659 104 V HN 0.505 nan 8.190 nan 0.000 0.455 105 D N -0.085 120.392 120.400 0.127 0.000 2.117 105 D HA -0.208 4.429 4.640 -0.006 0.000 0.197 105 D C 2.006 178.372 176.300 0.110 0.000 0.987 105 D CA 1.477 55.534 54.000 0.096 0.000 0.829 105 D CB -0.368 40.450 40.800 0.030 0.000 0.961 105 D HN 0.355 nan 8.370 nan 0.000 0.460 106 K N 0.076 120.522 120.400 0.077 0.000 2.057 106 K HA -0.109 4.207 4.320 -0.006 0.000 0.206 106 K C 1.939 178.734 176.600 0.324 0.000 1.050 106 K CA 0.880 57.200 56.287 0.055 0.000 0.935 106 K CB -1.042 31.270 32.500 -0.313 0.000 0.715 106 K HN 0.497 nan 8.250 nan 0.000 0.439 107 W N 2.981 124.489 121.300 0.347 0.000 2.342 107 W HA -0.216 4.442 4.660 -0.004 0.000 0.297 107 W C 1.102 177.696 176.519 0.125 0.000 1.213 107 W CA 1.437 58.948 57.345 0.278 0.000 1.251 107 W CB -0.312 29.252 29.460 0.174 0.000 1.136 107 W HN 0.114 nan 8.180 nan 0.000 0.526 108 N N 0.999 119.872 118.700 0.287 0.000 2.142 108 N HA -0.126 4.611 4.740 -0.006 0.000 0.186 108 N C 2.005 177.521 175.510 0.010 0.000 1.023 108 N CA 2.158 55.291 53.050 0.139 0.000 0.852 108 N CB -1.059 37.546 38.487 0.197 0.000 0.998 108 N HN 0.187 nan 8.380 nan 0.000 0.424 109 A N 1.370 124.213 122.820 0.040 0.000 1.933 109 A HA -0.038 4.279 4.320 -0.006 0.000 0.218 109 A C 2.308 179.881 177.584 -0.020 0.000 1.175 109 A CA 0.850 52.899 52.037 0.020 0.000 0.628 109 A CB -0.585 18.437 19.000 0.037 0.000 0.814 109 A HN 0.192 nan 8.150 nan 0.000 0.444 110 I N -0.193 120.352 120.570 -0.041 0.000 2.286 110 I HA -0.188 3.979 4.170 -0.006 0.000 0.245 110 I C 2.108 178.112 176.117 -0.188 0.000 1.104 110 I CA 0.713 61.968 61.300 -0.074 0.000 1.397 110 I CB -0.253 37.731 38.000 -0.027 0.000 1.072 110 I HN 0.220 nan 8.210 nan 0.000 0.417 111 I N 1.220 121.598 120.570 -0.321 0.000 2.226 111 I HA -0.238 3.928 4.170 -0.006 0.000 0.245 111 I C 2.824 178.844 176.117 -0.162 0.000 1.100 111 I CA 1.638 62.732 61.300 -0.343 0.000 1.374 111 I CB -1.427 36.283 38.000 -0.483 0.000 1.057 111 I HN 0.173 nan 8.210 nan 0.000 0.413 112 A N 0.199 122.965 122.820 -0.091 0.000 1.930 112 A HA -0.159 4.157 4.320 -0.006 0.000 0.217 112 A C 2.282 179.867 177.584 0.001 0.000 1.175 112 A CA 1.345 53.376 52.037 -0.010 0.000 0.627 112 A CB -0.545 18.469 19.000 0.024 0.000 0.815 112 A HN 0.380 nan 8.150 nan 0.000 0.443 113 L N -0.619 120.586 121.223 -0.030 0.000 2.221 113 L HA 0.144 4.480 4.340 -0.006 0.000 0.202 113 L C 1.540 178.377 176.870 -0.055 0.000 1.074 113 L CA 1.673 56.494 54.840 -0.031 0.000 0.795 113 L CB -0.478 41.557 42.059 -0.041 0.000 0.960 113 L HN 0.253 nan 8.230 nan 0.000 0.458 114 N N -0.729 117.916 118.700 -0.092 0.000 2.216 114 N HA -0.082 4.655 4.740 -0.006 0.000 0.183 114 N C 1.434 176.862 175.510 -0.136 0.000 1.017 114 N CA 1.447 54.415 53.050 -0.137 0.000 0.861 114 N CB -0.093 38.265 38.487 -0.216 0.000 0.986 114 N HN 0.278 nan 8.380 nan 0.000 0.428 115 L N -0.483 120.664 121.223 -0.127 0.000 2.488 115 L HA 0.298 4.635 4.340 -0.006 0.000 0.186 115 L C 1.903 178.737 176.870 -0.060 0.000 1.124 115 L CA 1.074 55.848 54.840 -0.110 0.000 0.838 115 L CB -0.956 41.016 42.059 -0.145 0.000 1.107 115 L HN -0.098 nan 8.230 nan 0.000 0.494 116 S N 0.537 116.209 115.700 -0.046 0.000 2.359 116 S HA -0.234 4.232 4.470 -0.006 0.000 0.223 116 S C 2.073 176.702 174.600 0.048 0.000 1.039 116 S CA 1.513 59.707 58.200 -0.009 0.000 1.042 116 S CB -0.770 62.477 63.200 0.078 0.000 0.915 116 S HN 0.618 nan 8.310 nan 0.000 0.439 117 A N 1.019 123.890 122.820 0.085 0.000 1.948 117 A HA -0.117 4.199 4.320 -0.006 0.000 0.220 117 A C 2.321 179.946 177.584 0.069 0.000 1.177 117 A CA 1.806 53.909 52.037 0.110 0.000 0.636 117 A CB -0.968 18.062 19.000 0.049 0.000 0.815 117 A HN 0.371 nan 8.150 nan 0.000 0.449 118 V N -1.184 118.746 119.914 0.027 0.000 2.343 118 V HA -0.235 3.882 4.120 -0.006 0.000 0.247 118 V C 2.225 178.330 176.094 0.019 0.000 1.051 118 V CA 2.081 64.391 62.300 0.015 0.000 1.036 118 V CB -1.037 30.782 31.823 -0.006 0.000 0.654 118 V HN 0.656 nan 8.190 nan 0.000 0.451 119 F N 1.122 120.985 119.950 -0.146 0.000 2.026 119 F HA -0.223 4.302 4.527 -0.003 0.000 0.296 119 F C 2.658 178.367 175.800 -0.152 0.000 1.133 119 F CA 2.187 60.069 58.000 -0.196 0.000 1.188 119 F CB -0.809 37.995 39.000 -0.328 0.000 0.968 119 F HN 0.228 nan 8.300 nan 0.000 0.476 120 H N -0.049 118.895 119.070 -0.210 0.000 2.390 120 H HA -0.107 4.446 4.556 -0.005 0.000 0.298 120 H C 2.500 177.705 175.328 -0.204 0.000 1.106 120 H CA 1.280 57.157 56.048 -0.285 0.000 1.297 120 H CB -1.320 28.428 29.762 -0.023 0.000 1.375 120 H HN 0.494 nan 8.280 nan 0.000 0.509 121 G N -0.053 108.754 108.800 0.011 0.000 2.421 121 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.216 121 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.216 121 G C 1.867 176.731 174.900 -0.061 0.000 1.171 121 G CA 1.422 46.533 45.100 0.018 0.000 0.775 121 G HN 0.370 nan 8.290 nan 0.000 0.543 122 T N 1.833 116.324 114.554 -0.104 0.000 2.674 122 T HA 0.004 4.351 4.350 -0.006 0.000 0.265 122 T C 2.829 177.431 174.700 -0.163 0.000 1.039 122 T CA 1.579 63.611 62.100 -0.114 0.000 1.150 122 T CB -0.518 68.292 68.868 -0.097 0.000 0.864 122 T HN 0.368 nan 8.240 nan 0.000 0.427 123 A N 1.272 123.915 122.820 -0.296 0.000 1.997 123 A HA -0.014 4.303 4.320 -0.006 0.000 0.221 123 A C 2.456 179.936 177.584 -0.175 0.000 1.172 123 A CA 2.065 53.915 52.037 -0.312 0.000 0.645 123 A CB -0.841 17.814 19.000 -0.576 0.000 0.813 123 A HN 0.551 nan 8.150 nan 0.000 0.454 124 A N -1.426 121.311 122.820 -0.139 0.000 2.095 124 A HA 0.527 4.843 4.320 -0.006 0.000 0.212 124 A C 2.261 179.792 177.584 -0.088 0.000 1.162 124 A CA 1.243 53.222 52.037 -0.096 0.000 0.753 124 A CB -0.467 18.488 19.000 -0.075 0.000 0.840 124 A HN 0.897 nan 8.150 nan 0.000 0.468 125 A N -0.021 122.747 122.820 -0.087 0.000 1.935 125 A HA 0.194 4.511 4.320 -0.006 0.000 0.214 125 A C 2.012 179.557 177.584 -0.064 0.000 1.178 125 A CA 0.837 52.829 52.037 -0.076 0.000 0.640 125 A CB -0.512 18.448 19.000 -0.068 0.000 0.825 125 A HN 0.395 nan 8.150 nan 0.000 0.447 126 L N -0.214 120.968 121.223 -0.069 0.000 1.963 126 L HA -0.201 4.136 4.340 -0.006 0.000 0.220 126 L C -0.369 176.473 176.870 -0.047 0.000 1.076 126 L CA 2.151 56.956 54.840 -0.059 0.000 0.772 126 L CB -1.701 40.319 42.059 -0.064 0.000 0.892 126 L HN 0.204 nan 8.230 nan 0.000 0.435 127 P HA -0.225 nan 4.420 nan 0.000 0.218 127 P C 1.725 179.007 177.300 -0.031 0.000 1.152 127 P CA 1.704 64.782 63.100 -0.037 0.000 0.857 127 P CB -0.072 31.605 31.700 -0.039 0.000 0.787 128 I N -2.617 117.931 120.570 -0.036 0.000 2.439 128 I HA -0.188 3.978 4.170 -0.006 0.000 0.251 128 I C 2.261 178.372 176.117 -0.010 0.000 1.139 128 I CA 1.413 62.696 61.300 -0.028 0.000 1.438 128 I CB -0.511 37.465 38.000 -0.040 0.000 1.085 128 I HN -0.038 nan 8.210 nan 0.000 0.427 129 M N -0.249 119.345 119.600 -0.010 0.000 2.248 129 M HA -0.122 4.355 4.480 -0.006 0.000 0.265 129 M C 2.295 178.599 176.300 0.006 0.000 1.079 129 M CA 1.442 56.748 55.300 0.010 0.000 1.150 129 M CB -0.353 32.239 32.600 -0.013 0.000 1.366 129 M HN 0.129 nan 8.290 nan 0.000 0.433 130 Q N 0.591 120.383 119.800 -0.014 0.000 2.135 130 Q HA -0.208 4.129 4.340 -0.006 0.000 0.204 130 Q C 1.912 177.911 176.000 -0.002 0.000 0.981 130 Q CA 1.419 57.214 55.803 -0.014 0.000 0.856 130 Q CB -0.220 28.505 28.738 -0.021 0.000 0.902 130 Q HN 0.400 nan 8.270 nan 0.000 0.425 131 K N 0.314 120.713 120.400 -0.002 0.000 2.432 131 K HA -0.095 4.222 4.320 -0.006 0.000 0.196 131 K C 1.531 178.138 176.600 0.012 0.000 1.038 131 K CA 0.614 56.901 56.287 0.001 0.000 0.986 131 K CB 0.317 32.813 32.500 -0.006 0.000 0.782 131 K HN 0.210 nan 8.250 nan 0.000 0.485 132 Q N -1.318 118.499 119.800 0.028 0.000 2.373 132 Q HA 0.124 4.460 4.340 -0.006 0.000 0.210 132 Q C 0.829 176.874 176.000 0.076 0.000 0.913 132 Q CA 0.628 56.460 55.803 0.049 0.000 0.911 132 Q CB 0.919 29.700 28.738 0.071 0.000 1.040 132 Q HN 0.487 nan 8.270 nan 0.000 0.521 133 G N 0.352 109.198 108.800 0.077 0.000 2.157 133 G HA2 -0.221 3.736 3.960 -0.006 0.000 0.239 133 G HA3 -0.221 3.736 3.960 -0.006 0.000 0.239 133 G C -0.666 174.335 174.900 0.169 0.000 0.982 133 G CA 0.217 45.370 45.100 0.088 0.000 0.650 133 G HN 0.279 nan 8.290 nan 0.000 0.527 134 W N 0.122 121.402 121.300 -0.033 0.000 3.425 134 W HA 0.581 5.239 4.660 -0.005 0.000 0.318 134 W C -0.343 176.151 176.519 -0.041 0.000 1.201 134 W CA -0.135 57.188 57.345 -0.037 0.000 1.212 134 W CB 1.317 30.755 29.460 -0.036 0.000 1.355 134 W HN 0.946 nan 8.180 nan 0.000 0.515 135 G N 4.177 112.603 108.800 -0.623 0.000 2.559 135 G HA2 0.702 4.659 3.960 -0.006 0.000 0.291 135 G HA3 0.702 4.659 3.960 -0.006 0.000 0.291 135 G C -1.963 172.644 174.900 -0.487 0.000 1.424 135 G CA -0.975 43.933 45.100 -0.321 0.000 0.786 135 G HN 0.239 nan 8.290 nan 0.000 0.485 136 R N 0.033 120.413 120.500 -0.201 0.000 2.659 136 R HA 0.282 4.619 4.340 -0.006 0.000 0.290 136 R C -1.651 174.596 176.300 -0.087 0.000 1.253 136 R CA -0.597 55.399 56.100 -0.173 0.000 1.010 136 R CB 1.408 31.648 30.300 -0.099 0.000 1.236 136 R HN 0.380 nan 8.270 nan 0.000 0.413 137 I N 4.576 125.089 120.570 -0.095 0.000 2.312 137 I HA 0.401 4.568 4.170 -0.006 0.000 0.290 137 I C 0.245 176.328 176.117 -0.056 0.000 1.008 137 I CA -0.345 60.918 61.300 -0.061 0.000 1.226 137 I CB 1.057 39.020 38.000 -0.062 0.000 1.371 137 I HN 0.407 nan 8.210 nan 0.000 0.468 138 I N 6.768 127.317 120.570 -0.034 0.000 2.382 138 I HA 0.346 4.513 4.170 -0.006 0.000 0.285 138 I C -0.294 175.811 176.117 -0.020 0.000 1.007 138 I CA -0.423 60.860 61.300 -0.028 0.000 1.142 138 I CB 0.710 38.702 38.000 -0.014 0.000 1.289 138 I HN 0.532 nan 8.210 nan 0.000 0.453 139 N N 6.862 125.544 118.700 -0.030 0.000 2.430 139 N HA 0.492 5.228 4.740 -0.006 0.000 0.292 139 N C -0.593 174.895 175.510 -0.037 0.000 1.051 139 N CA -0.658 52.372 53.050 -0.033 0.000 0.917 139 N CB 1.985 40.446 38.487 -0.044 0.000 1.164 139 N HN 0.476 nan 8.380 nan 0.000 0.484 140 I N 2.691 123.241 120.570 -0.033 0.000 2.257 140 I HA 0.205 4.372 4.170 -0.006 0.000 0.290 140 I C 0.832 176.914 176.117 -0.059 0.000 1.137 140 I CA -0.204 61.077 61.300 -0.033 0.000 1.255 140 I CB -0.028 37.966 38.000 -0.010 0.000 1.485 140 I HN 0.626 nan 8.210 nan 0.000 0.534 141 A N 4.745 127.515 122.820 -0.083 0.000 3.155 141 A HA 0.730 5.047 4.320 -0.006 0.000 0.170 141 A C 0.533 178.056 177.584 -0.102 0.000 2.084 141 A CA 0.464 52.427 52.037 -0.124 0.000 1.019 141 A CB 0.376 19.290 19.000 -0.143 0.000 1.912 141 A HN 0.606 nan 8.150 nan 0.000 0.816 142 S N -4.712 110.909 115.700 -0.132 0.000 2.656 142 S HA 0.500 4.967 4.470 -0.006 0.000 0.265 142 S C 0.522 174.943 174.600 -0.298 0.000 1.132 142 S CA 0.558 58.664 58.200 -0.157 0.000 0.819 142 S CB 0.487 63.669 63.200 -0.030 0.000 1.119 142 S HN 1.969 nan 8.310 nan 0.000 0.476 143 A N 0.127 122.619 122.820 -0.547 0.000 2.131 143 A HA 0.002 4.319 4.320 -0.006 0.000 0.220 143 A C 1.498 178.681 177.584 -0.667 0.000 1.158 143 A CA 1.788 53.340 52.037 -0.809 0.000 0.665 143 A CB -1.405 16.611 19.000 -1.640 0.000 0.795 143 A HN 0.883 nan 8.150 nan 0.000 0.460 144 H N -1.514 117.333 119.070 -0.372 0.000 2.547 144 H HA 0.148 4.701 4.556 -0.006 0.000 0.266 144 H C 1.895 177.198 175.328 -0.041 0.000 0.988 144 H CA 0.169 56.152 56.048 -0.108 0.000 1.147 144 H CB 0.270 30.079 29.762 0.079 0.000 1.365 144 H HN 0.511 nan 8.280 nan 0.000 0.589 145 G N -0.587 108.122 108.800 -0.151 0.000 3.088 145 G HA2 0.090 4.047 3.960 -0.006 0.000 0.217 145 G HA3 0.090 4.047 3.960 -0.006 0.000 0.217 145 G C 0.909 175.361 174.900 -0.748 0.000 1.159 145 G CA -0.039 44.843 45.100 -0.365 0.000 0.760 145 G HN 0.279 nan 8.290 nan 0.000 0.550 146 L N -0.502 120.434 121.223 -0.478 0.000 2.854 146 L HA 0.310 4.647 4.340 -0.006 0.000 0.249 146 L C 0.326 177.159 176.870 -0.062 0.000 1.091 146 L CA 0.040 54.673 54.840 -0.346 0.000 0.935 146 L CB 0.822 42.738 42.059 -0.239 0.000 1.367 146 L HN 0.103 nan 8.230 nan 0.000 0.524 147 V N -3.716 116.252 119.914 0.089 0.000 3.206 147 V HA 0.928 5.044 4.120 -0.006 0.000 0.305 147 V C -0.921 175.390 176.094 0.361 0.000 1.257 147 V CA -0.724 61.715 62.300 0.232 0.000 1.057 147 V CB 1.571 33.499 31.823 0.175 0.000 1.075 147 V HN -0.045 nan 8.190 nan 0.000 0.443 148 A N 0.517 123.520 122.820 0.305 0.000 2.313 148 A HA 1.003 5.320 4.320 -0.006 0.000 0.323 148 A C -0.143 177.633 177.584 0.319 0.000 1.133 148 A CA -0.563 51.638 52.037 0.273 0.000 0.847 148 A CB 1.733 20.791 19.000 0.096 0.000 1.308 148 A HN 1.297 nan 8.150 nan 0.000 0.475 149 S N -0.990 114.818 115.700 0.181 0.000 2.546 149 S HA 0.482 4.949 4.470 -0.006 0.000 0.274 149 S C -0.528 174.114 174.600 0.070 0.000 1.121 149 S CA -0.536 57.781 58.200 0.194 0.000 0.887 149 S CB 1.650 65.051 63.200 0.335 0.000 1.094 149 S HN 0.751 nan 8.310 nan 0.000 0.474 150 V N 4.121 124.085 119.914 0.083 0.000 2.843 150 V HA -0.042 4.074 4.120 -0.006 0.000 0.305 150 V C 0.681 176.803 176.094 0.046 0.000 1.120 150 V CA 0.677 63.012 62.300 0.059 0.000 1.254 150 V CB -0.387 31.473 31.823 0.061 0.000 0.901 150 V HN 1.042 nan 8.190 nan 0.000 0.503 151 N N 2.915 121.649 118.700 0.058 0.000 2.708 151 N HA -0.203 4.534 4.740 -0.006 0.000 0.251 151 N C 0.381 175.963 175.510 0.120 0.000 1.123 151 N CA 1.335 54.443 53.050 0.096 0.000 0.739 151 N CB -0.698 37.840 38.487 0.085 0.000 1.113 151 N HN 0.811 nan 8.380 nan 0.000 0.561 152 K N 0.127 120.551 120.400 0.040 0.000 2.861 152 K HA 0.180 4.496 4.320 -0.006 0.000 0.210 152 K C 1.307 177.897 176.600 -0.016 0.000 1.112 152 K CA 0.343 56.645 56.287 0.024 0.000 1.076 152 K CB 0.471 32.887 32.500 -0.140 0.000 0.853 152 K HN 0.285 nan 8.250 nan 0.000 0.463 153 S N 0.651 116.307 115.700 -0.074 0.000 2.389 153 S HA -0.338 4.128 4.470 -0.006 0.000 0.229 153 S C 2.219 176.728 174.600 -0.151 0.000 1.048 153 S CA 1.572 59.695 58.200 -0.128 0.000 1.117 153 S CB -0.476 62.616 63.200 -0.179 0.000 1.020 153 S HN 0.386 nan 8.310 nan 0.000 0.430 154 A N 1.061 123.662 122.820 -0.365 0.000 1.859 154 A HA -0.120 4.197 4.320 -0.006 0.000 0.217 154 A C 2.135 179.569 177.584 -0.249 0.000 1.198 154 A CA 1.942 53.714 52.037 -0.442 0.000 0.629 154 A CB -1.535 17.256 19.000 -0.348 0.000 0.830 154 A HN 0.671 nan 8.150 nan 0.000 0.446 155 Y N 0.427 120.626 120.300 -0.168 0.000 2.128 155 Y HA -0.216 4.330 4.550 -0.006 0.000 0.284 155 Y C 2.471 178.306 175.900 -0.108 0.000 1.154 155 Y CA 2.104 60.135 58.100 -0.116 0.000 1.149 155 Y CB -0.260 38.162 38.460 -0.063 0.000 0.976 155 Y HN 0.081 nan 8.280 nan 0.000 0.505 156 V N 0.033 119.978 119.914 0.052 0.000 2.295 156 V HA -0.330 3.787 4.120 -0.006 0.000 0.246 156 V C 2.609 178.696 176.094 -0.011 0.000 1.049 156 V CA 1.684 64.012 62.300 0.046 0.000 1.024 156 V CB -1.551 30.263 31.823 -0.015 0.000 0.648 156 V HN 0.561 nan 8.190 nan 0.000 0.447 157 A N 0.230 122.982 122.820 -0.113 0.000 1.851 157 A HA -0.192 4.125 4.320 -0.006 0.000 0.216 157 A C 2.478 179.990 177.584 -0.119 0.000 1.195 157 A CA 2.500 54.465 52.037 -0.119 0.000 0.622 157 A CB -1.114 17.823 19.000 -0.106 0.000 0.831 157 A HN 0.584 nan 8.150 nan 0.000 0.444 158 A N -0.417 122.261 122.820 -0.236 0.000 1.873 158 A HA -0.234 4.083 4.320 -0.006 0.000 0.218 158 A C 2.088 179.552 177.584 -0.200 0.000 1.193 158 A CA 2.164 54.050 52.037 -0.251 0.000 0.629 158 A CB -0.503 18.297 19.000 -0.333 0.000 0.826 158 A HN 0.389 nan 8.150 nan 0.000 0.447 159 K N -0.826 119.427 120.400 -0.245 0.000 2.103 159 K HA -0.179 4.137 4.320 -0.006 0.000 0.207 159 K C 1.776 178.319 176.600 -0.094 0.000 1.048 159 K CA 1.903 58.064 56.287 -0.210 0.000 0.930 159 K CB -0.628 31.727 32.500 -0.242 0.000 0.716 159 K HN 0.730 nan 8.250 nan 0.000 0.444 160 H N -0.620 118.371 119.070 -0.131 0.000 2.462 160 H HA 0.006 4.559 4.556 -0.005 0.000 0.292 160 H C 1.998 177.273 175.328 -0.088 0.000 1.049 160 H CA 1.382 57.377 56.048 -0.088 0.000 1.334 160 H CB -0.203 29.523 29.762 -0.060 0.000 1.404 160 H HN 0.342 nan 8.280 nan 0.000 0.544 161 G N -0.402 108.404 108.800 0.010 0.000 2.394 161 G HA2 -0.171 3.786 3.960 -0.006 0.000 0.215 161 G HA3 -0.171 3.786 3.960 -0.006 0.000 0.215 161 G C 1.777 176.642 174.900 -0.059 0.000 1.165 161 G CA 0.870 45.949 45.100 -0.035 0.000 0.784 161 G HN 0.285 nan 8.290 nan 0.000 0.535 162 V N 0.689 120.553 119.914 -0.084 0.000 2.392 162 V HA -0.181 3.936 4.120 -0.006 0.000 0.249 162 V C 3.018 179.064 176.094 -0.080 0.000 1.059 162 V CA 1.460 63.709 62.300 -0.085 0.000 1.051 162 V CB -0.364 31.393 31.823 -0.110 0.000 0.658 162 V HN 0.239 nan 8.190 nan 0.000 0.455 163 V N 0.851 120.705 119.914 -0.100 0.000 2.295 163 V HA -0.188 3.928 4.120 -0.006 0.000 0.246 163 V C 2.646 178.697 176.094 -0.073 0.000 1.049 163 V CA 2.278 64.516 62.300 -0.104 0.000 1.024 163 V CB -1.413 30.315 31.823 -0.158 0.000 0.648 163 V HN 0.604 nan 8.190 nan 0.000 0.447 164 G N -0.677 108.089 108.800 -0.058 0.000 2.446 164 G HA2 -0.260 3.697 3.960 -0.006 0.000 0.217 164 G HA3 -0.260 3.697 3.960 -0.006 0.000 0.217 164 G C 1.671 176.550 174.900 -0.035 0.000 1.168 164 G CA 1.017 46.093 45.100 -0.039 0.000 0.771 164 G HN 0.449 nan 8.290 nan 0.000 0.551 165 L N 0.600 121.802 121.223 -0.035 0.000 2.127 165 L HA -0.097 4.239 4.340 -0.006 0.000 0.211 165 L C 2.939 179.798 176.870 -0.019 0.000 1.089 165 L CA 1.744 56.573 54.840 -0.019 0.000 0.757 165 L CB -0.348 41.705 42.059 -0.011 0.000 0.899 165 L HN 0.227 nan 8.230 nan 0.000 0.434 166 T N -0.406 114.126 114.554 -0.036 0.000 2.821 166 T HA -0.187 4.160 4.350 -0.006 0.000 0.267 166 T C 1.787 176.463 174.700 -0.040 0.000 1.046 166 T CA 1.368 63.443 62.100 -0.041 0.000 1.139 166 T CB -0.033 68.803 68.868 -0.054 0.000 0.871 166 T HN 0.364 nan 8.240 nan 0.000 0.454 167 K N 0.639 121.016 120.400 -0.039 0.000 2.148 167 K HA 0.008 4.325 4.320 -0.006 0.000 0.204 167 K C 2.197 178.779 176.600 -0.029 0.000 1.050 167 K CA 0.790 57.055 56.287 -0.036 0.000 0.942 167 K CB -0.155 32.325 32.500 -0.034 0.000 0.724 167 K HN 0.189 nan 8.250 nan 0.000 0.446 168 V N 0.952 120.853 119.914 -0.021 0.000 2.591 168 V HA -0.155 3.962 4.120 -0.006 0.000 0.249 168 V C 1.998 178.083 176.094 -0.014 0.000 1.053 168 V CA 1.732 64.024 62.300 -0.013 0.000 1.068 168 V CB -0.438 31.384 31.823 -0.002 0.000 0.689 168 V HN 0.320 nan 8.190 nan 0.000 0.462 169 T N 0.908 115.452 114.554 -0.017 0.000 2.746 169 T HA -0.162 4.185 4.350 -0.006 0.000 0.267 169 T C 2.117 176.791 174.700 -0.042 0.000 1.039 169 T CA 1.725 63.810 62.100 -0.026 0.000 1.142 169 T CB -0.382 68.467 68.868 -0.032 0.000 0.866 169 T HN 0.559 nan 8.240 nan 0.000 0.444 170 A N 1.240 124.032 122.820 -0.047 0.000 1.873 170 A HA 0.049 4.366 4.320 -0.006 0.000 0.215 170 A C 2.293 179.847 177.584 -0.050 0.000 1.186 170 A CA 1.158 53.161 52.037 -0.058 0.000 0.616 170 A CB -0.808 18.158 19.000 -0.057 0.000 0.823 170 A HN 0.474 nan 8.150 nan 0.000 0.442 171 L N -0.804 120.396 121.223 -0.038 0.000 2.141 171 L HA -0.141 4.195 4.340 -0.006 0.000 0.209 171 L C 2.357 179.210 176.870 -0.029 0.000 1.094 171 L CA 1.307 56.128 54.840 -0.032 0.000 0.763 171 L CB -0.508 41.536 42.059 -0.024 0.000 0.908 171 L HN 0.432 nan 8.230 nan 0.000 0.437 172 E N 0.146 120.330 120.200 -0.027 0.000 2.347 172 E HA -0.120 4.227 4.350 -0.006 0.000 0.196 172 E C 0.611 177.192 176.600 -0.031 0.000 1.008 172 E CA 0.694 57.081 56.400 -0.023 0.000 0.852 172 E CB 0.070 29.761 29.700 -0.014 0.000 0.783 172 E HN 0.533 nan 8.360 nan 0.000 0.505 173 N N -0.394 118.280 118.700 -0.044 0.000 2.197 173 N HA 0.156 4.892 4.740 -0.006 0.000 0.228 173 N C -0.767 174.706 175.510 -0.062 0.000 1.212 173 N CA -0.068 52.950 53.050 -0.054 0.000 0.883 173 N CB 1.261 39.707 38.487 -0.068 0.000 1.107 173 N HN -0.018 nan 8.380 nan 0.000 0.519 174 A N 0.536 123.323 122.820 -0.054 0.000 2.566 174 A HA 0.414 4.730 4.320 -0.006 0.000 0.245 174 A C 1.624 179.178 177.584 -0.050 0.000 1.056 174 A CA 1.003 53.007 52.037 -0.055 0.000 0.757 174 A CB -0.657 18.317 19.000 -0.043 0.000 0.979 174 A HN 0.550 nan 8.150 nan 0.000 0.508 175 G N 2.129 110.894 108.800 -0.058 0.000 2.179 175 G HA2 -0.285 3.672 3.960 -0.006 0.000 0.260 175 G HA3 -0.285 3.672 3.960 -0.006 0.000 0.260 175 G C 0.716 175.589 174.900 -0.045 0.000 0.977 175 G CA 0.842 45.914 45.100 -0.046 0.000 0.641 175 G HN 0.820 nan 8.290 nan 0.000 0.533 176 K N 0.113 120.479 120.400 -0.057 0.000 2.387 176 K HA 0.443 4.759 4.320 -0.006 0.000 0.198 176 K C 1.801 178.364 176.600 -0.062 0.000 1.022 176 K CA 0.546 56.804 56.287 -0.048 0.000 1.128 176 K CB 0.245 32.717 32.500 -0.046 0.000 0.853 176 K HN 1.238 nan 8.250 nan 0.000 0.523 177 G N 1.504 110.246 108.800 -0.098 0.000 2.157 177 G HA2 -0.254 3.703 3.960 -0.006 0.000 0.248 177 G HA3 -0.254 3.703 3.960 -0.006 0.000 0.248 177 G C 0.048 174.753 174.900 -0.325 0.000 0.979 177 G CA -0.168 44.842 45.100 -0.150 0.000 0.650 177 G HN 0.249 nan 8.290 nan 0.000 0.529 178 I N 1.615 122.029 120.570 -0.259 0.000 2.404 178 I HA 0.614 4.781 4.170 -0.006 0.000 0.293 178 I C 0.539 176.501 176.117 -0.258 0.000 0.992 178 I CA -0.290 60.833 61.300 -0.296 0.000 1.149 178 I CB 2.181 40.072 38.000 -0.182 0.000 1.315 178 I HN 0.253 nan 8.210 nan 0.000 0.446 179 T N 2.079 116.459 114.554 -0.290 0.000 2.916 179 T HA 0.629 4.976 4.350 -0.006 0.000 0.292 179 T C -1.012 173.587 174.700 -0.168 0.000 1.055 179 T CA -0.761 61.210 62.100 -0.214 0.000 1.009 179 T CB 1.926 70.652 68.868 -0.236 0.000 1.118 179 T HN 0.709 nan 8.240 nan 0.000 0.497 180 C N 3.174 122.400 119.300 -0.123 0.000 2.551 180 C HA 0.799 5.256 4.460 -0.006 0.000 0.332 180 C C -1.275 173.668 174.990 -0.078 0.000 1.139 180 C CA -0.386 58.575 59.018 -0.094 0.000 1.328 180 C CB 0.034 27.728 27.740 -0.076 0.000 1.903 180 C HN 1.001 nan 8.230 nan 0.000 0.459 181 N N 2.430 121.090 118.700 -0.068 0.000 2.647 181 N HA 0.781 5.517 4.740 -0.006 0.000 0.266 181 N C -1.306 174.176 175.510 -0.047 0.000 1.373 181 N CA -0.429 52.589 53.050 -0.054 0.000 0.807 181 N CB 2.201 40.660 38.487 -0.046 0.000 1.513 181 N HN 0.884 nan 8.380 nan 0.000 0.505 182 A N 0.836 123.628 122.820 -0.047 0.000 2.356 182 A HA 0.635 4.952 4.320 -0.006 0.000 0.310 182 A C -0.536 177.022 177.584 -0.044 0.000 1.075 182 A CA -0.593 51.413 52.037 -0.051 0.000 0.746 182 A CB 0.499 19.455 19.000 -0.073 0.000 1.221 182 A HN 0.582 nan 8.150 nan 0.000 0.443 183 I N 2.049 122.599 120.570 -0.033 0.000 2.312 183 I HA 0.162 4.329 4.170 -0.006 0.000 0.291 183 I C -0.522 175.565 176.117 -0.049 0.000 1.031 183 I CA -0.233 61.053 61.300 -0.023 0.000 1.293 183 I CB 0.947 38.949 38.000 0.002 0.000 1.403 183 I HN 0.552 nan 8.210 nan 0.000 0.484 184 C N 8.374 127.630 119.300 -0.072 0.000 2.168 184 C HA 0.343 4.800 4.460 -0.006 0.000 0.333 184 C C -2.002 172.917 174.990 -0.118 0.000 1.106 184 C CA -1.588 57.357 59.018 -0.121 0.000 1.574 184 C CB -0.756 26.883 27.740 -0.169 0.000 2.055 184 C HN 0.468 nan 8.230 nan 0.000 0.473 185 P HA 0.354 nan 4.420 nan 0.000 0.274 185 P C 0.460 177.696 177.300 -0.106 0.000 1.237 185 P CA 0.427 63.499 63.100 -0.046 0.000 0.793 185 P CB 0.807 32.511 31.700 0.006 0.000 0.977 186 G N -0.609 108.210 108.800 0.031 0.000 3.019 186 G HA2 0.296 4.253 3.960 -0.006 0.000 0.152 186 G HA3 0.296 4.253 3.960 -0.006 0.000 0.152 186 G C -1.249 173.805 174.900 0.257 0.000 1.320 186 G CA -0.666 44.535 45.100 0.169 0.000 1.013 186 G HN 0.369 nan 8.290 nan 0.000 0.593 187 W N -0.391 121.090 121.300 0.302 0.000 2.216 187 W HA 0.486 5.143 4.660 -0.005 0.000 0.326 187 W C -0.215 176.510 176.519 0.343 0.000 1.319 187 W CA 0.023 57.531 57.345 0.272 0.000 1.213 187 W CB 1.113 30.640 29.460 0.112 0.000 1.171 187 W HN 0.056 nan 8.180 nan 0.000 0.557 188 V N 4.233 124.524 119.914 0.628 0.000 2.531 188 V HA 0.260 4.377 4.120 -0.006 0.000 0.301 188 V C 0.125 176.414 176.094 0.325 0.000 1.034 188 V CA -1.544 61.023 62.300 0.446 0.000 0.865 188 V CB 1.750 33.712 31.823 0.231 0.000 0.995 188 V HN 0.405 nan 8.190 nan 0.000 0.424 189 R N 2.571 123.046 120.500 -0.041 0.000 3.572 189 R HA 0.115 4.451 4.340 -0.006 0.000 0.186 189 R C 0.380 176.590 176.300 -0.149 0.000 1.727 189 R CA 0.230 56.037 56.100 -0.489 0.000 1.267 189 R CB -0.405 29.387 30.300 -0.847 0.000 1.318 189 R HN 0.796 nan 8.270 nan 0.000 0.718 190 T N 2.433 116.986 114.554 -0.002 0.000 2.904 190 T HA 0.179 4.526 4.350 -0.006 0.000 0.290 190 T C -1.554 173.151 174.700 0.009 0.000 1.018 190 T CA -2.227 59.889 62.100 0.026 0.000 1.075 190 T CB 1.359 70.272 68.868 0.074 0.000 0.986 190 T HN 0.242 nan 8.240 nan 0.000 0.523 191 P HA -0.147 nan 4.420 nan 0.000 0.217 191 P C 1.432 178.743 177.300 0.019 0.000 1.162 191 P CA 1.428 64.531 63.100 0.005 0.000 0.901 191 P CB -0.108 31.598 31.700 0.011 0.000 0.793 192 L N -4.458 116.787 121.223 0.036 0.000 2.478 192 L HA 0.060 4.397 4.340 -0.006 0.000 0.223 192 L C 1.805 178.721 176.870 0.076 0.000 1.140 192 L CA 0.855 55.723 54.840 0.047 0.000 0.842 192 L CB -0.879 41.207 42.059 0.045 0.000 0.953 192 L HN -0.203 nan 8.230 nan 0.000 0.452 193 V N 0.090 120.063 119.914 0.099 0.000 2.591 193 V HA -0.082 4.035 4.120 -0.006 0.000 0.249 193 V C 2.680 178.827 176.094 0.088 0.000 1.053 193 V CA 1.262 63.668 62.300 0.176 0.000 1.068 193 V CB -0.303 31.691 31.823 0.284 0.000 0.689 193 V HN 0.428 nan 8.190 nan 0.000 0.462 194 E N 0.454 120.665 120.200 0.018 0.000 2.204 194 E HA -0.180 4.167 4.350 -0.006 0.000 0.195 194 E C 2.194 178.798 176.600 0.005 0.000 0.990 194 E CA 1.016 57.404 56.400 -0.021 0.000 0.821 194 E CB -0.018 29.657 29.700 -0.042 0.000 0.750 194 E HN 0.578 nan 8.360 nan 0.000 0.477 195 K N -0.015 120.399 120.400 0.024 0.000 2.167 195 K HA -0.043 4.274 4.320 -0.006 0.000 0.203 195 K C 2.211 178.831 176.600 0.033 0.000 1.052 195 K CA 0.533 56.834 56.287 0.024 0.000 0.956 195 K CB 0.002 32.518 32.500 0.026 0.000 0.735 195 K HN 0.115 nan 8.250 nan 0.000 0.451 196 Q N 0.786 120.619 119.800 0.055 0.000 2.119 196 Q HA -0.055 4.281 4.340 -0.006 0.000 0.201 196 Q C 2.073 178.096 176.000 0.038 0.000 0.972 196 Q CA 1.058 56.898 55.803 0.063 0.000 0.847 196 Q CB -0.067 28.741 28.738 0.116 0.000 0.903 196 Q HN 0.299 nan 8.270 nan 0.000 0.433 197 I N 0.716 121.305 120.570 0.033 0.000 2.202 197 I HA -0.270 3.897 4.170 -0.006 0.000 0.242 197 I C 1.973 178.093 176.117 0.006 0.000 1.091 197 I CA 1.277 62.587 61.300 0.015 0.000 1.368 197 I CB -0.231 37.778 38.000 0.015 0.000 1.058 197 I HN 0.234 nan 8.210 nan 0.000 0.410 198 E N 1.083 121.287 120.200 0.006 0.000 2.058 198 E HA -0.232 4.114 4.350 -0.006 0.000 0.194 198 E C 2.349 178.952 176.600 0.004 0.000 0.997 198 E CA 1.351 57.753 56.400 0.003 0.000 0.801 198 E CB -0.257 29.444 29.700 0.002 0.000 0.746 198 E HN 0.512 nan 8.360 nan 0.000 0.450 199 A N 1.595 124.421 122.820 0.009 0.000 1.859 199 A HA -0.244 4.072 4.320 -0.006 0.000 0.217 199 A C 2.315 179.901 177.584 0.004 0.000 1.198 199 A CA 1.847 53.890 52.037 0.009 0.000 0.629 199 A CB -0.769 18.240 19.000 0.015 0.000 0.830 199 A HN 0.351 nan 8.150 nan 0.000 0.446 200 I N -0.692 119.879 120.570 0.002 0.000 2.567 200 I HA -0.120 4.047 4.170 -0.006 0.000 0.257 200 I C 2.315 178.427 176.117 -0.009 0.000 1.184 200 I CA 2.069 63.366 61.300 -0.006 0.000 1.451 200 I CB -0.277 37.714 38.000 -0.015 0.000 1.089 200 I HN 0.300 nan 8.210 nan 0.000 0.441 201 S N 0.982 116.678 115.700 -0.006 0.000 2.329 201 S HA -0.241 4.226 4.470 -0.006 0.000 0.215 201 S C 2.017 176.613 174.600 -0.005 0.000 1.031 201 S CA 1.444 59.639 58.200 -0.007 0.000 0.985 201 S CB -0.588 62.609 63.200 -0.005 0.000 0.917 201 S HN 0.776 nan 8.310 nan 0.000 0.441 202 Q N -0.161 119.637 119.800 -0.003 0.000 2.488 202 Q HA 0.048 4.384 4.340 -0.006 0.000 0.211 202 Q C 1.929 177.928 176.000 -0.002 0.000 0.967 202 Q CA 0.736 56.538 55.803 -0.002 0.000 0.926 202 Q CB -0.245 28.492 28.738 -0.001 0.000 0.992 202 Q HN 0.525 nan 8.270 nan 0.000 0.506 203 Q N 1.071 120.869 119.800 -0.002 0.000 2.408 203 Q HA 0.043 4.379 4.340 -0.006 0.000 0.205 203 Q C 0.862 176.859 176.000 -0.004 0.000 0.919 203 Q CA 0.575 56.377 55.803 -0.002 0.000 0.932 203 Q CB 0.507 29.245 28.738 -0.001 0.000 1.058 203 Q HN 0.374 nan 8.270 nan 0.000 0.517 204 K N -1.377 119.019 120.400 -0.006 0.000 2.438 204 K HA 0.162 4.479 4.320 -0.006 0.000 0.206 204 K C 0.255 176.850 176.600 -0.008 0.000 1.081 204 K CA 0.448 56.730 56.287 -0.008 0.000 1.053 204 K CB 1.258 33.750 32.500 -0.012 0.000 0.908 204 K HN 0.205 nan 8.250 nan 0.000 0.556 205 G N 3.189 111.985 108.800 -0.007 0.000 2.298 205 G HA2 -0.231 3.726 3.960 -0.006 0.000 0.287 205 G HA3 -0.231 3.726 3.960 -0.006 0.000 0.287 205 G C -0.038 174.857 174.900 -0.008 0.000 1.075 205 G CA 0.558 45.654 45.100 -0.006 0.000 0.960 205 G HN 0.391 nan 8.290 nan 0.000 0.502 206 I N -2.836 117.729 120.570 -0.009 0.000 3.002 206 I HA 0.647 4.814 4.170 -0.006 0.000 0.310 206 I C 0.338 176.450 176.117 -0.008 0.000 1.087 206 I CA -1.586 59.708 61.300 -0.010 0.000 1.017 206 I CB 1.762 39.754 38.000 -0.014 0.000 1.226 206 I HN 0.163 nan 8.210 nan 0.000 0.443 207 D N 3.101 123.496 120.400 -0.008 0.000 2.361 207 D HA 0.095 4.732 4.640 -0.006 0.000 0.239 207 D C 1.042 177.339 176.300 -0.005 0.000 1.200 207 D CA -0.294 53.703 54.000 -0.005 0.000 0.915 207 D CB 1.975 42.772 40.800 -0.005 0.000 1.170 207 D HN 0.656 nan 8.370 nan 0.000 0.444 208 I N 0.212 120.780 120.570 -0.002 0.000 2.208 208 I HA -0.286 3.881 4.170 -0.006 0.000 0.245 208 I C 2.299 178.421 176.117 0.008 0.000 1.097 208 I CA 1.312 62.612 61.300 -0.000 0.000 1.363 208 I CB -0.212 37.786 38.000 -0.003 0.000 1.051 208 I HN 0.363 nan 8.210 nan 0.000 0.413 209 E N 0.916 121.122 120.200 0.010 0.000 2.051 209 E HA -0.171 4.176 4.350 -0.006 0.000 0.192 209 E C 2.308 178.911 176.600 0.006 0.000 0.991 209 E CA 1.468 57.880 56.400 0.020 0.000 0.799 209 E CB -0.553 29.157 29.700 0.018 0.000 0.748 209 E HN 0.473 nan 8.360 nan 0.000 0.449 210 A N 1.399 124.215 122.820 -0.007 0.000 1.940 210 A HA -0.150 4.166 4.320 -0.006 0.000 0.219 210 A C 2.402 179.968 177.584 -0.030 0.000 1.176 210 A CA 2.357 54.382 52.037 -0.021 0.000 0.631 210 A CB -0.679 18.309 19.000 -0.020 0.000 0.814 210 A HN 0.270 nan 8.150 nan 0.000 0.446 211 A N -0.255 122.553 122.820 -0.020 0.000 1.933 211 A HA 0.185 4.502 4.320 -0.006 0.000 0.218 211 A C 2.502 180.066 177.584 -0.034 0.000 1.175 211 A CA 2.039 54.060 52.037 -0.026 0.000 0.628 211 A CB -1.010 17.982 19.000 -0.014 0.000 0.814 211 A HN 1.031 nan 8.150 nan 0.000 0.444 212 A N 0.168 122.989 122.820 0.002 0.000 1.851 212 A HA -0.199 4.118 4.320 -0.006 0.000 0.216 212 A C 2.195 179.729 177.584 -0.083 0.000 1.195 212 A CA 1.597 53.665 52.037 0.052 0.000 0.622 212 A CB -0.608 18.503 19.000 0.185 0.000 0.831 212 A HN 0.529 nan 8.150 nan 0.000 0.444 213 R N -0.667 119.780 120.500 -0.088 0.000 2.170 213 R HA -0.195 4.142 4.340 -0.006 0.000 0.242 213 R C 2.130 178.318 176.300 -0.187 0.000 1.145 213 R CA 1.558 57.563 56.100 -0.158 0.000 0.984 213 R CB -0.264 29.976 30.300 -0.101 0.000 0.869 213 R HN 0.777 nan 8.270 nan 0.000 0.455 214 E N 0.796 120.908 120.200 -0.147 0.000 2.072 214 E HA -0.158 4.188 4.350 -0.006 0.000 0.190 214 E C 1.760 178.240 176.600 -0.200 0.000 0.982 214 E CA 0.649 56.964 56.400 -0.141 0.000 0.803 214 E CB 0.016 29.661 29.700 -0.092 0.000 0.755 214 E HN 0.132 nan 8.360 nan 0.000 0.453 215 L N 0.195 121.261 121.223 -0.261 0.000 2.217 215 L HA 0.016 4.352 4.340 -0.006 0.000 0.211 215 L C 1.659 178.122 176.870 -0.678 0.000 1.107 215 L CA 1.380 55.984 54.840 -0.392 0.000 0.783 215 L CB -0.049 41.767 42.059 -0.406 0.000 0.919 215 L HN 0.215 nan 8.230 nan 0.000 0.442 216 L N -0.919 119.885 121.223 -0.699 0.000 2.341 216 L HA 0.070 4.406 4.340 -0.006 0.000 0.214 216 L C 2.609 179.198 176.870 -0.468 0.000 1.115 216 L CA 0.616 54.965 54.840 -0.817 0.000 0.820 216 L CB -0.831 40.755 42.059 -0.787 0.000 0.944 216 L HN 0.294 nan 8.230 nan 0.000 0.452 217 A N 0.449 123.073 122.820 -0.326 0.000 1.948 217 A HA -0.291 4.026 4.320 -0.006 0.000 0.220 217 A C 2.274 179.744 177.584 -0.191 0.000 1.177 217 A CA 2.138 54.044 52.037 -0.218 0.000 0.636 217 A CB -0.481 18.422 19.000 -0.162 0.000 0.815 217 A HN 0.506 nan 8.150 nan 0.000 0.449 218 E N -1.131 118.958 120.200 -0.184 0.000 2.204 218 E HA -0.176 4.171 4.350 -0.006 0.000 0.194 218 E C 1.405 177.862 176.600 -0.238 0.000 0.989 218 E CA 1.198 57.507 56.400 -0.151 0.000 0.824 218 E CB 0.091 29.739 29.700 -0.086 0.000 0.756 218 E HN 0.448 nan 8.360 nan 0.000 0.477 219 K N -0.434 119.760 120.400 -0.344 0.000 2.424 219 K HA 0.089 4.405 4.320 -0.006 0.000 0.200 219 K C 0.390 176.674 176.600 -0.526 0.000 1.279 219 K CA 0.095 55.960 56.287 -0.704 0.000 0.918 219 K CB 0.306 32.005 32.500 -1.336 0.000 1.287 219 K HN -0.039 nan 8.250 nan 0.000 0.502 220 Q N 2.508 122.144 119.800 -0.272 0.000 2.503 220 Q HA 0.156 4.492 4.340 -0.006 0.000 0.227 220 Q C -2.122 173.805 176.000 -0.122 0.000 1.109 220 Q CA -1.960 53.784 55.803 -0.098 0.000 0.922 220 Q CB 1.382 30.093 28.738 -0.044 0.000 1.249 220 Q HN -0.136 nan 8.270 nan 0.000 0.530 221 P HA -0.275 nan 4.420 nan 0.000 0.217 221 P C 1.032 178.292 177.300 -0.067 0.000 1.151 221 P CA 1.667 64.727 63.100 -0.067 0.000 0.849 221 P CB 0.182 31.865 31.700 -0.029 0.000 0.787 222 S N -0.707 114.963 115.700 -0.050 0.000 2.447 222 S HA -0.121 4.346 4.470 -0.006 0.000 0.233 222 S C 1.324 175.869 174.600 -0.092 0.000 1.006 222 S CA 0.797 58.967 58.200 -0.050 0.000 0.957 222 S CB -1.374 61.813 63.200 -0.023 0.000 0.773 222 S HN 0.123 nan 8.310 nan 0.000 0.507 223 L N -0.662 120.469 121.223 -0.153 0.000 4.367 223 L HA -0.233 4.104 4.340 -0.006 0.000 0.424 223 L C -0.307 176.413 176.870 -0.251 0.000 1.152 223 L CA 0.737 55.439 54.840 -0.230 0.000 0.974 223 L CB -2.157 39.803 42.059 -0.165 0.000 2.012 223 L HN 0.561 nan 8.230 nan 0.000 0.922 224 Q N -0.645 119.034 119.800 -0.201 0.000 2.340 224 Q HA 0.583 4.919 4.340 -0.006 0.000 0.268 224 Q C -0.465 175.458 176.000 -0.128 0.000 1.031 224 Q CA -0.798 54.933 55.803 -0.120 0.000 0.804 224 Q CB 1.796 30.526 28.738 -0.012 0.000 1.286 224 Q HN 0.006 nan 8.270 nan 0.000 0.448 225 F N 0.590 120.566 119.950 0.043 0.000 2.450 225 F HA 0.129 4.653 4.527 -0.006 0.000 0.339 225 F C 0.459 176.317 175.800 0.097 0.000 1.146 225 F CA -0.515 57.543 58.000 0.096 0.000 1.267 225 F CB 0.568 39.621 39.000 0.088 0.000 1.178 225 F HN 0.178 nan 8.300 nan 0.000 0.585 226 V N 1.153 121.262 119.914 0.325 0.000 2.498 226 V HA 0.285 4.402 4.120 -0.006 0.000 0.279 226 V C 0.217 176.429 176.094 0.196 0.000 1.048 226 V CA -0.828 61.597 62.300 0.208 0.000 0.967 226 V CB 0.937 32.868 31.823 0.179 0.000 0.988 226 V HN 0.851 nan 8.190 nan 0.000 0.473 227 T N 2.414 117.050 114.554 0.137 0.000 2.907 227 T HA 0.389 4.736 4.350 -0.006 0.000 0.284 227 T C -1.836 172.914 174.700 0.083 0.000 1.004 227 T CA -2.044 60.120 62.100 0.106 0.000 1.063 227 T CB 1.847 70.765 68.868 0.084 0.000 0.992 227 T HN 0.379 nan 8.240 nan 0.000 0.483 228 P HA -0.145 nan 4.420 nan 0.000 0.216 228 P C 1.407 178.741 177.300 0.056 0.000 1.150 228 P CA 1.012 64.150 63.100 0.063 0.000 0.843 228 P CB 0.140 31.874 31.700 0.057 0.000 0.787 229 E N -0.348 119.885 120.200 0.054 0.000 2.153 229 E HA -0.238 4.109 4.350 -0.006 0.000 0.194 229 E C 1.876 178.501 176.600 0.042 0.000 0.988 229 E CA 1.076 57.504 56.400 0.046 0.000 0.811 229 E CB -0.117 29.611 29.700 0.046 0.000 0.746 229 E HN 0.351 nan 8.360 nan 0.000 0.466 230 Q N 0.156 119.985 119.800 0.048 0.000 2.046 230 Q HA -0.115 4.222 4.340 -0.006 0.000 0.200 230 Q C 2.486 178.514 176.000 0.046 0.000 0.975 230 Q CA 1.194 57.023 55.803 0.044 0.000 0.836 230 Q CB -0.065 28.704 28.738 0.051 0.000 0.896 230 Q HN 0.326 nan 8.270 nan 0.000 0.428 231 L N 0.155 121.410 121.223 0.053 0.000 2.012 231 L HA -0.153 4.184 4.340 -0.006 0.000 0.210 231 L C 2.457 179.356 176.870 0.049 0.000 1.073 231 L CA 1.254 56.125 54.840 0.051 0.000 0.748 231 L CB -1.061 41.030 42.059 0.055 0.000 0.891 231 L HN 0.370 nan 8.230 nan 0.000 0.431 232 G N -0.038 108.788 108.800 0.044 0.000 2.446 232 G HA2 -0.229 3.728 3.960 -0.006 0.000 0.217 232 G HA3 -0.229 3.728 3.960 -0.006 0.000 0.217 232 G C 1.595 176.519 174.900 0.041 0.000 1.168 232 G CA 0.840 45.960 45.100 0.035 0.000 0.771 232 G HN 0.489 nan 8.290 nan 0.000 0.551 233 G N 1.190 110.015 108.800 0.043 0.000 2.469 233 G HA2 -0.025 3.932 3.960 -0.006 0.000 0.219 233 G HA3 -0.025 3.932 3.960 -0.006 0.000 0.219 233 G C 2.082 177.042 174.900 0.099 0.000 1.150 233 G CA 1.711 46.844 45.100 0.056 0.000 0.763 233 G HN 0.709 nan 8.290 nan 0.000 0.561 234 A N 1.266 124.140 122.820 0.090 0.000 1.883 234 A HA 0.160 4.476 4.320 -0.006 0.000 0.217 234 A C 2.871 180.553 177.584 0.163 0.000 1.186 234 A CA 2.637 54.754 52.037 0.134 0.000 0.624 234 A CB -0.984 18.067 19.000 0.085 0.000 0.822 234 A HN 0.923 nan 8.150 nan 0.000 0.444 235 A N -0.728 122.150 122.820 0.096 0.000 1.883 235 A HA -0.049 4.268 4.320 -0.006 0.000 0.217 235 A C 2.239 179.865 177.584 0.071 0.000 1.186 235 A CA 1.913 53.991 52.037 0.068 0.000 0.624 235 A CB -1.065 17.963 19.000 0.046 0.000 0.822 235 A HN 0.458 nan 8.150 nan 0.000 0.444 236 V N -1.045 118.917 119.914 0.081 0.000 2.407 236 V HA -0.238 3.879 4.120 -0.006 0.000 0.248 236 V C 2.247 178.406 176.094 0.108 0.000 1.055 236 V CA 2.120 64.464 62.300 0.074 0.000 1.049 236 V CB -0.922 30.937 31.823 0.060 0.000 0.662 236 V HN 0.654 nan 8.190 nan 0.000 0.455 237 F N 0.669 120.630 119.950 0.018 0.000 2.060 237 F HA -0.150 4.373 4.527 -0.006 0.000 0.295 237 F C 2.066 177.881 175.800 0.025 0.000 1.120 237 F CA 1.665 59.677 58.000 0.021 0.000 1.205 237 F CB -0.543 38.465 39.000 0.012 0.000 0.986 237 F HN 0.033 nan 8.300 nan 0.000 0.470 238 L N -0.026 121.063 121.223 -0.223 0.000 2.089 238 L HA -0.308 4.029 4.340 -0.006 0.000 0.213 238 L C 2.332 179.049 176.870 -0.255 0.000 1.079 238 L CA 1.748 56.401 54.840 -0.312 0.000 0.758 238 L CB -1.088 40.917 42.059 -0.089 0.000 0.891 238 L HN 0.143 nan 8.230 nan 0.000 0.433 239 S N -0.632 115.007 115.700 -0.103 0.000 2.555 239 S HA -0.041 4.426 4.470 -0.006 0.000 0.230 239 S C 1.036 175.688 174.600 0.087 0.000 0.978 239 S CA 0.494 58.712 58.200 0.029 0.000 0.934 239 S CB -0.351 62.902 63.200 0.089 0.000 0.766 239 S HN 0.604 nan 8.310 nan 0.000 0.533 240 S N 1.288 116.945 115.700 -0.072 0.000 2.603 240 S HA 0.602 5.069 4.470 -0.006 0.000 0.268 240 S C 1.392 175.999 174.600 0.012 0.000 1.317 240 S CA -0.262 57.924 58.200 -0.023 0.000 1.012 240 S CB 1.159 64.308 63.200 -0.085 0.000 0.926 240 S HN 0.210 nan 8.310 nan 0.000 0.539 241 A N 2.266 125.142 122.820 0.093 0.000 1.908 241 A HA 0.103 4.420 4.320 -0.006 0.000 0.218 241 A C 2.400 179.995 177.584 0.017 0.000 1.181 241 A CA 1.825 53.933 52.037 0.118 0.000 0.627 241 A CB -1.721 17.340 19.000 0.101 0.000 0.818 241 A HN 1.498 nan 8.150 nan 0.000 0.445 242 A N -0.597 122.218 122.820 -0.009 0.000 2.076 242 A HA 0.195 4.511 4.320 -0.006 0.000 0.220 242 A C 1.975 179.498 177.584 -0.100 0.000 1.160 242 A CA 1.719 53.754 52.037 -0.003 0.000 0.653 242 A CB -0.628 18.435 19.000 0.105 0.000 0.801 242 A HN 1.173 nan 8.150 nan 0.000 0.455 243 A N -0.865 121.794 122.820 -0.268 0.000 2.462 243 A HA 0.309 4.626 4.320 -0.006 0.000 0.261 243 A C 0.994 178.449 177.584 -0.214 0.000 1.323 243 A CA 0.503 52.340 52.037 -0.333 0.000 0.913 243 A CB -0.317 18.323 19.000 -0.601 0.000 1.028 243 A HN 0.316 nan 8.150 nan 0.000 0.511 244 D N -0.199 120.116 120.400 -0.140 0.000 2.178 244 D HA -0.106 4.531 4.640 -0.006 0.000 0.201 244 D C 1.490 177.716 176.300 -0.124 0.000 0.980 244 D CA 1.194 55.111 54.000 -0.138 0.000 0.842 244 D CB 0.201 40.968 40.800 -0.055 0.000 0.948 244 D HN 0.272 nan 8.370 nan 0.000 0.472 245 Q N -0.735 119.013 119.800 -0.085 0.000 2.247 245 Q HA 0.205 4.542 4.340 -0.006 0.000 0.204 245 Q C 0.143 176.106 176.000 -0.061 0.000 0.872 245 Q CA -0.143 55.622 55.803 -0.064 0.000 0.951 245 Q CB 0.361 29.079 28.738 -0.034 0.000 1.099 245 Q HN 0.351 nan 8.270 nan 0.000 0.501 246 M N 0.601 120.152 119.600 -0.082 0.000 2.113 246 M HA 0.375 4.852 4.480 -0.006 0.000 0.352 246 M C -0.964 175.283 176.300 -0.088 0.000 1.170 246 M CA 0.273 55.536 55.300 -0.063 0.000 1.053 246 M CB 1.141 33.709 32.600 -0.054 0.000 1.601 246 M HN -0.091 nan 8.290 nan 0.000 0.459 247 T N 2.733 117.247 114.554 -0.068 0.000 3.087 247 T HA 0.528 4.874 4.350 -0.006 0.000 0.351 247 T C 0.200 174.864 174.700 -0.059 0.000 1.520 247 T CA 0.440 62.493 62.100 -0.078 0.000 1.111 247 T CB 1.129 69.941 68.868 -0.094 0.000 1.353 247 T HN 1.118 nan 8.240 nan 0.000 0.481 248 G N 2.196 110.961 108.800 -0.059 0.000 2.184 248 G HA2 -0.206 3.750 3.960 -0.006 0.000 0.264 248 G HA3 -0.206 3.750 3.960 -0.006 0.000 0.264 248 G C 0.377 175.250 174.900 -0.045 0.000 0.975 248 G CA 0.897 45.967 45.100 -0.050 0.000 0.642 248 G HN 1.044 nan 8.290 nan 0.000 0.536 249 T N 0.017 114.546 114.554 -0.042 0.000 2.938 249 T HA 0.721 5.068 4.350 -0.006 0.000 0.285 249 T C 0.757 175.434 174.700 -0.038 0.000 1.028 249 T CA 0.796 62.874 62.100 -0.036 0.000 1.005 249 T CB 1.242 70.096 68.868 -0.023 0.000 1.157 249 T HN 0.879 nan 8.240 nan 0.000 0.550 250 T N 0.767 115.297 114.554 -0.041 0.000 2.943 250 T HA 0.688 5.035 4.350 -0.006 0.000 0.284 250 T C -0.562 174.123 174.700 -0.025 0.000 1.015 250 T CA -0.879 61.192 62.100 -0.048 0.000 1.042 250 T CB 0.969 69.791 68.868 -0.076 0.000 1.055 250 T HN 0.510 nan 8.240 nan 0.000 0.500 251 L N 1.635 122.845 121.223 -0.021 0.000 2.372 251 L HA 0.520 4.857 4.340 -0.006 0.000 0.273 251 L C -0.730 176.128 176.870 -0.020 0.000 0.989 251 L CA -0.493 54.348 54.840 0.002 0.000 0.841 251 L CB 1.683 43.766 42.059 0.040 0.000 1.225 251 L HN 0.791 nan 8.230 nan 0.000 0.414 252 S N 6.115 121.799 115.700 -0.027 0.000 2.438 252 S HA 0.544 5.011 4.470 -0.006 0.000 0.293 252 S C -0.230 174.362 174.600 -0.012 0.000 1.141 252 S CA -0.422 57.754 58.200 -0.040 0.000 1.080 252 S CB 0.913 64.080 63.200 -0.056 0.000 0.978 252 S HN 0.494 nan 8.310 nan 0.000 0.479 253 L N 4.154 125.374 121.223 -0.004 0.000 2.435 253 L HA 0.391 4.727 4.340 -0.006 0.000 0.253 253 L C -0.332 176.572 176.870 0.055 0.000 1.087 253 L CA -0.429 54.428 54.840 0.028 0.000 0.950 253 L CB 0.226 42.305 42.059 0.035 0.000 1.304 253 L HN 0.617 nan 8.230 nan 0.000 0.453 254 D N -0.489 119.958 120.400 0.078 0.000 2.650 254 D HA 0.128 4.765 4.640 -0.006 0.000 0.265 254 D C 1.172 177.590 176.300 0.196 0.000 1.339 254 D CA -0.226 53.874 54.000 0.166 0.000 0.816 254 D CB 0.736 41.638 40.800 0.170 0.000 1.091 254 D HN 0.359 nan 8.370 nan 0.000 0.483 255 G N 0.261 109.133 108.800 0.121 0.000 2.402 255 G HA2 -0.044 3.913 3.960 -0.006 0.000 0.300 255 G HA3 -0.044 3.913 3.960 -0.006 0.000 0.300 255 G C 1.245 176.196 174.900 0.085 0.000 0.987 255 G CA 0.664 45.815 45.100 0.085 0.000 0.881 255 G HN 1.510 nan 8.290 nan 0.000 0.512 256 G N -2.491 106.374 108.800 0.109 0.000 2.179 256 G HA2 -0.300 3.657 3.960 -0.006 0.000 0.220 256 G HA3 -0.300 3.657 3.960 -0.006 0.000 0.220 256 G C 1.254 176.260 174.900 0.176 0.000 0.990 256 G CA 0.812 45.974 45.100 0.104 0.000 0.646 256 G HN 1.019 nan 8.290 nan 0.000 0.517 257 W N 2.527 123.831 121.300 0.007 0.000 2.285 257 W HA -0.266 4.390 4.660 -0.006 0.000 0.333 257 W C 2.455 178.974 176.519 0.001 0.000 1.290 257 W CA 4.002 61.352 57.345 0.009 0.000 1.234 257 W CB -1.253 28.204 29.460 -0.005 0.000 1.154 257 W HN 0.632 nan 8.180 nan 0.000 0.463 258 T N -0.985 113.778 114.554 0.348 0.000 3.035 258 T HA 0.132 4.478 4.350 -0.006 0.000 0.268 258 T C 1.981 176.760 174.700 0.133 0.000 1.109 258 T CA 1.370 63.586 62.100 0.193 0.000 1.119 258 T CB -0.771 68.109 68.868 0.021 0.000 0.900 258 T HN 0.172 nan 8.240 nan 0.000 0.503 259 A N 2.448 125.336 122.820 0.114 0.000 2.024 259 A HA 0.003 4.319 4.320 -0.006 0.000 0.220 259 A C 1.594 179.219 177.584 0.068 0.000 1.164 259 A CA 0.841 52.921 52.037 0.072 0.000 0.643 259 A CB -0.513 18.522 19.000 0.058 0.000 0.806 259 A HN 0.843 nan 8.150 nan 0.000 0.451 260 R N 0.000 120.552 120.500 0.087 0.000 2.786 260 R HA 0.000 4.337 4.340 -0.006 0.000 0.208 260 R CA 0.000 56.140 56.100 0.066 0.000 0.921 260 R CB 0.000 30.326 30.300 0.043 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535