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 2bep_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMANIAVQRI KREFKEVLKS EETSKNQIKV DLVDENFTEL RGEIAGPPDT DATA SEQUENCE PYEGGRYQLE IKIPETYPFN PPKVRFITKI WHPNISSVTG AICLDILKDQ DATA SEQUENCE WAAAMTLRTV LLSLQALLAA AEPDDPQDAV VANQYKQNPE MFKQTARLWA DATA SEQUENCE HVYAGA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.619 177.584 0.059 0.000 1.274 0 A CA 0.000 52.074 52.037 0.062 0.000 0.836 0 A CB 0.000 19.043 19.000 0.072 0.000 0.831 1 M N 1.234 120.881 119.600 0.078 0.000 2.114 1 M HA 0.498 4.979 4.480 0.000 0.000 0.293 1 M C 1.140 177.476 176.300 0.061 0.000 1.201 1 M CA 0.228 55.569 55.300 0.068 0.000 1.107 1 M CB 0.627 33.275 32.600 0.080 0.000 1.405 1 M HN 1.171 nan 8.290 nan 0.000 0.486 2 A N 1.113 123.969 122.820 0.061 0.000 2.547 2 A HA -0.059 4.261 4.320 0.000 0.000 0.233 2 A C 0.807 178.421 177.584 0.050 0.000 1.067 2 A CA 0.267 52.339 52.037 0.058 0.000 0.763 2 A CB -0.275 18.769 19.000 0.072 0.000 1.007 2 A HN 0.991 nan 8.150 nan 0.000 0.506 3 N N 0.973 119.698 118.700 0.042 0.000 2.094 3 N HA -0.199 4.541 4.740 0.000 0.000 0.191 3 N C 1.466 176.991 175.510 0.025 0.000 1.023 3 N CA 2.208 55.275 53.050 0.028 0.000 0.857 3 N CB -0.285 38.217 38.487 0.025 0.000 1.013 3 N HN 0.707 nan 8.380 nan 0.000 0.426 4 I N -0.335 120.259 120.570 0.039 0.000 2.226 4 I HA -0.244 3.926 4.170 0.000 0.000 0.245 4 I C 1.942 178.072 176.117 0.022 0.000 1.100 4 I CA 1.350 62.666 61.300 0.026 0.000 1.374 4 I CB -0.241 37.786 38.000 0.044 0.000 1.057 4 I HN 0.307 nan 8.210 nan 0.000 0.413 5 A N -0.110 122.742 122.820 0.055 0.000 1.873 5 A HA -0.132 4.188 4.320 0.000 0.000 0.215 5 A C 2.276 179.897 177.584 0.062 0.000 1.186 5 A CA 1.726 53.828 52.037 0.109 0.000 0.616 5 A CB -0.985 18.091 19.000 0.126 0.000 0.823 5 A HN 0.323 nan 8.150 nan 0.000 0.442 6 V N 0.110 120.030 119.914 0.011 0.000 2.295 6 V HA -0.268 3.852 4.120 0.000 0.000 0.246 6 V C 2.759 178.772 176.094 -0.135 0.000 1.049 6 V CA 2.090 64.341 62.300 -0.082 0.000 1.024 6 V CB -0.774 31.020 31.823 -0.049 0.000 0.648 6 V HN 0.518 nan 8.190 nan 0.000 0.447 7 Q N -0.363 119.399 119.800 -0.065 0.000 2.124 7 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 7 Q C 2.434 178.413 176.000 -0.036 0.000 0.977 7 Q CA 1.288 57.056 55.803 -0.059 0.000 0.850 7 Q CB -0.472 28.249 28.738 -0.029 0.000 0.901 7 Q HN 0.500 nan 8.270 nan 0.000 0.429 8 R N 0.267 120.771 120.500 0.008 0.000 2.073 8 R HA -0.047 4.294 4.340 0.000 0.000 0.234 8 R C 2.259 178.611 176.300 0.086 0.000 1.134 8 R CA 0.823 56.963 56.100 0.068 0.000 0.952 8 R CB -0.615 29.764 30.300 0.131 0.000 0.850 8 R HN 0.275 nan 8.270 nan 0.000 0.433 9 I N 1.335 121.926 120.570 0.036 0.000 2.226 9 I HA -0.239 3.931 4.170 0.000 0.000 0.245 9 I C 2.155 178.229 176.117 -0.072 0.000 1.100 9 I CA 1.289 62.571 61.300 -0.030 0.000 1.374 9 I CB -0.765 37.163 38.000 -0.118 0.000 1.057 9 I HN 0.168 nan 8.210 nan 0.000 0.413 10 K N 0.302 120.576 120.400 -0.211 0.000 2.063 10 K HA -0.217 4.104 4.320 0.000 0.000 0.208 10 K C 2.226 178.812 176.600 -0.024 0.000 1.048 10 K CA 1.371 57.541 56.287 -0.195 0.000 0.928 10 K CB -0.230 32.112 32.500 -0.263 0.000 0.713 10 K HN 0.236 nan 8.250 nan 0.000 0.442 11 R N 1.635 122.128 120.500 -0.011 0.000 2.081 11 R HA -0.154 4.186 4.340 0.000 0.000 0.235 11 R C 1.653 177.989 176.300 0.059 0.000 1.131 11 R CA 1.671 57.785 56.100 0.022 0.000 0.960 11 R CB 0.032 30.340 30.300 0.013 0.000 0.856 11 R HN 0.236 nan 8.270 nan 0.000 0.436 12 E N -0.552 119.695 120.200 0.079 0.000 2.152 12 E HA -0.162 4.188 4.350 0.000 0.000 0.192 12 E C 1.664 178.320 176.600 0.094 0.000 0.983 12 E CA 0.875 57.328 56.400 0.088 0.000 0.818 12 E CB -0.115 29.656 29.700 0.118 0.000 0.758 12 E HN 0.286 nan 8.360 nan 0.000 0.467 13 F N 2.166 122.106 119.950 -0.017 0.000 2.102 13 F HA -0.175 4.352 4.527 0.001 0.000 0.298 13 F C 2.344 178.141 175.800 -0.004 0.000 1.105 13 F CA 1.575 59.569 58.000 -0.009 0.000 1.239 13 F CB 0.056 39.047 39.000 -0.015 0.000 0.991 13 F HN -0.210 nan 8.300 nan 0.000 0.474 14 K N 0.392 120.933 120.400 0.235 0.000 2.063 14 K HA -0.281 4.039 4.320 0.000 0.000 0.208 14 K C 2.220 178.856 176.600 0.061 0.000 1.048 14 K CA 1.933 58.301 56.287 0.136 0.000 0.928 14 K CB -0.397 32.154 32.500 0.085 0.000 0.713 14 K HN 0.429 nan 8.250 nan 0.000 0.442 15 E N 0.067 120.292 120.200 0.042 0.000 2.058 15 E HA -0.193 4.157 4.350 0.000 0.000 0.194 15 E C 1.853 178.445 176.600 -0.012 0.000 0.997 15 E CA 1.649 58.058 56.400 0.015 0.000 0.801 15 E CB 0.045 29.755 29.700 0.017 0.000 0.746 15 E HN 0.169 nan 8.360 nan 0.000 0.450 16 V N 1.370 121.256 119.914 -0.047 0.000 2.295 16 V HA -0.285 3.836 4.120 0.000 0.000 0.246 16 V C 2.552 178.594 176.094 -0.086 0.000 1.049 16 V CA 1.723 63.965 62.300 -0.095 0.000 1.024 16 V CB -0.517 31.190 31.823 -0.194 0.000 0.648 16 V HN 0.345 nan 8.190 nan 0.000 0.447 17 L N -0.438 120.739 121.223 -0.077 0.000 2.042 17 L HA -0.230 4.111 4.340 0.000 0.000 0.210 17 L C 2.386 179.253 176.870 -0.004 0.000 1.076 17 L CA 1.793 56.616 54.840 -0.027 0.000 0.749 17 L CB -0.521 41.565 42.059 0.046 0.000 0.893 17 L HN 0.302 nan 8.230 nan 0.000 0.432 18 K N -0.359 120.044 120.400 0.004 0.000 2.444 18 K HA 0.038 4.358 4.320 0.000 0.000 0.193 18 K C 0.900 177.501 176.600 0.001 0.000 1.024 18 K CA 0.063 56.355 56.287 0.008 0.000 1.077 18 K CB 0.127 32.636 32.500 0.015 0.000 0.833 18 K HN 0.314 nan 8.250 nan 0.000 0.517 19 S N 0.670 116.366 115.700 -0.007 0.000 2.576 19 S HA 0.024 4.494 4.470 0.000 0.000 0.276 19 S C 1.130 175.728 174.600 -0.003 0.000 1.339 19 S CA -0.571 57.626 58.200 -0.007 0.000 1.039 19 S CB 1.717 64.909 63.200 -0.013 0.000 0.902 19 S HN 0.131 nan 8.310 nan 0.000 0.516 20 E N 1.613 121.814 120.200 0.000 0.000 2.153 20 E HA -0.167 4.183 4.350 0.000 0.000 0.194 20 E C 1.488 178.091 176.600 0.004 0.000 0.988 20 E CA 1.867 58.269 56.400 0.004 0.000 0.811 20 E CB -0.361 29.343 29.700 0.006 0.000 0.746 20 E HN 0.857 nan 8.360 nan 0.000 0.466 21 E N -0.808 119.393 120.200 0.002 0.000 2.106 21 E HA -0.117 4.233 4.350 0.000 0.000 0.192 21 E C 2.084 178.684 176.600 -0.000 0.000 0.984 21 E CA 1.793 58.195 56.400 0.004 0.000 0.806 21 E CB -0.385 29.317 29.700 0.003 0.000 0.750 21 E HN 0.524 nan 8.360 nan 0.000 0.458 22 T N -1.251 113.297 114.554 -0.010 0.000 2.904 22 T HA -0.148 4.202 4.350 0.000 0.000 0.267 22 T C 2.053 176.750 174.700 -0.004 0.000 1.059 22 T CA 1.153 63.244 62.100 -0.015 0.000 1.137 22 T CB -0.464 68.386 68.868 -0.030 0.000 0.879 22 T HN 0.203 nan 8.240 nan 0.000 0.467 23 S N 1.765 117.465 115.700 0.000 0.000 2.419 23 S HA -0.012 4.458 4.470 0.000 0.000 0.233 23 S C 1.828 176.433 174.600 0.009 0.000 1.016 23 S CA 0.609 58.812 58.200 0.005 0.000 0.974 23 S CB -0.487 62.716 63.200 0.006 0.000 0.786 23 S HN 0.559 nan 8.310 nan 0.000 0.492 24 K N 1.147 121.554 120.400 0.011 0.000 2.458 24 K HA 0.224 4.544 4.320 0.000 0.000 0.194 24 K C -0.219 176.392 176.600 0.019 0.000 1.024 24 K CA 0.033 56.330 56.287 0.016 0.000 1.108 24 K CB -0.071 32.441 32.500 0.020 0.000 0.846 24 K HN 0.257 nan 8.250 nan 0.000 0.518 25 N N 1.258 119.966 118.700 0.013 0.000 2.735 25 N HA -0.233 4.507 4.740 0.000 0.000 0.248 25 N C 0.130 175.653 175.510 0.022 0.000 1.083 25 N CA 0.928 53.986 53.050 0.014 0.000 0.703 25 N CB -1.153 37.344 38.487 0.017 0.000 1.005 25 N HN 0.462 nan 8.380 nan 0.000 0.550 26 Q N -0.255 119.557 119.800 0.021 0.000 2.259 26 Q HA 0.257 4.597 4.340 0.000 0.000 0.201 26 Q C 1.264 177.277 176.000 0.023 0.000 0.938 26 Q CA 0.937 56.759 55.803 0.032 0.000 0.872 26 Q CB 0.526 29.283 28.738 0.031 0.000 0.971 26 Q HN 0.752 nan 8.270 nan 0.000 0.494 27 I N -3.094 117.476 120.570 -0.000 0.000 2.969 27 I HA 0.655 4.826 4.170 0.000 0.000 0.307 27 I C -1.209 174.880 176.117 -0.047 0.000 1.149 27 I CA -1.270 60.017 61.300 -0.022 0.000 1.008 27 I CB 2.443 40.425 38.000 -0.030 0.000 1.232 27 I HN -0.245 nan 8.210 nan 0.000 0.435 28 K N 3.022 123.379 120.400 -0.073 0.000 2.562 28 K HA 0.698 5.019 4.320 0.000 0.000 0.267 28 K C -2.426 174.083 176.600 -0.153 0.000 0.938 28 K CA -0.697 55.526 56.287 -0.108 0.000 0.840 28 K CB 3.138 35.598 32.500 -0.066 0.000 1.390 28 K HN 0.648 nan 8.250 nan 0.000 0.428 29 V N 2.886 122.642 119.914 -0.263 0.000 2.686 29 V HA 0.562 4.682 4.120 0.000 0.000 0.306 29 V C -1.774 174.151 176.094 -0.281 0.000 1.065 29 V CA -0.360 61.766 62.300 -0.289 0.000 0.894 29 V CB 1.934 33.540 31.823 -0.361 0.000 1.004 29 V HN 0.883 nan 8.190 nan 0.000 0.424 30 D N 4.664 125.062 120.400 -0.004 0.000 2.490 30 D HA 0.473 5.113 4.640 0.000 0.000 0.232 30 D C -0.502 175.970 176.300 0.286 0.000 1.053 30 D CA -0.366 53.763 54.000 0.214 0.000 0.914 30 D CB 2.595 43.462 40.800 0.111 0.000 1.431 30 D HN 0.451 nan 8.370 nan 0.000 0.483 31 L N 0.937 122.339 121.223 0.298 0.000 2.467 31 L HA 0.120 4.460 4.340 0.000 0.000 0.270 31 L C 1.151 178.046 176.870 0.040 0.000 1.205 31 L CA -0.188 54.726 54.840 0.123 0.000 0.828 31 L CB 0.730 42.787 42.059 -0.004 0.000 1.101 31 L HN 0.238 nan 8.230 nan 0.000 0.479 32 V N -1.220 118.685 119.914 -0.015 0.000 3.134 32 V HA 0.027 4.147 4.120 0.000 0.000 0.222 32 V C 0.284 176.327 176.094 -0.084 0.000 1.247 32 V CA 0.136 62.413 62.300 -0.038 0.000 1.281 32 V CB 0.173 31.977 31.823 -0.032 0.000 1.169 32 V HN 0.913 nan 8.190 nan 0.000 0.512 33 D N 1.432 121.755 120.400 -0.128 0.000 2.414 33 D HA -0.021 4.619 4.640 0.000 0.000 0.251 33 D C 0.946 177.103 176.300 -0.239 0.000 1.252 33 D CA -0.054 53.846 54.000 -0.167 0.000 0.999 33 D CB 0.370 41.079 40.800 -0.151 0.000 1.093 33 D HN 0.448 nan 8.370 nan 0.000 0.515 34 E N -0.543 119.523 120.200 -0.224 0.000 2.482 34 E HA -0.069 4.281 4.350 0.000 0.000 0.196 34 E C -0.141 176.199 176.600 -0.434 0.000 1.047 34 E CA 0.260 56.498 56.400 -0.269 0.000 0.869 34 E CB -0.076 29.526 29.700 -0.163 0.000 0.836 34 E HN 0.302 nan 8.360 nan 0.000 0.520 35 N N -0.179 118.248 118.700 -0.454 0.000 3.061 35 N HA 0.312 5.052 4.740 0.000 0.000 0.346 35 N C -0.482 174.531 175.510 -0.828 0.000 1.392 35 N CA -0.550 52.158 53.050 -0.571 0.000 0.762 35 N CB 0.400 38.766 38.487 -0.203 0.000 1.367 35 N HN -0.031 nan 8.380 nan 0.000 0.607 36 F N -0.329 119.590 119.950 -0.052 0.000 2.814 36 F HA 0.182 4.709 4.527 0.000 0.000 0.326 36 F C 1.725 177.484 175.800 -0.069 0.000 1.159 36 F CA -0.390 57.575 58.000 -0.059 0.000 1.234 36 F CB -0.095 38.868 39.000 -0.062 0.000 1.016 36 F HN 0.414 nan 8.300 nan 0.000 0.510 37 T N -3.429 111.133 114.554 0.013 0.000 3.054 37 T HA 0.065 4.415 4.350 0.000 0.000 0.259 37 T C 0.591 175.269 174.700 -0.037 0.000 1.092 37 T CA 0.477 62.569 62.100 -0.014 0.000 1.121 37 T CB 0.310 69.165 68.868 -0.022 0.000 0.912 37 T HN 0.285 nan 8.240 nan 0.000 0.489 38 E N 0.095 120.272 120.200 -0.037 0.000 2.272 38 E HA 0.645 4.995 4.350 0.000 0.000 0.269 38 E C -1.544 175.049 176.600 -0.012 0.000 0.877 38 E CA -0.836 55.542 56.400 -0.036 0.000 0.755 38 E CB 1.651 31.327 29.700 -0.041 0.000 1.192 38 E HN 0.337 nan 8.360 nan 0.000 0.422 39 L N 2.340 123.560 121.223 -0.005 0.000 2.327 39 L HA 0.640 4.980 4.340 0.000 0.000 0.258 39 L C -0.546 176.324 176.870 0.000 0.000 1.024 39 L CA -1.174 53.686 54.840 0.034 0.000 0.825 39 L CB 2.086 44.184 42.059 0.065 0.000 1.386 39 L HN 0.383 nan 8.230 nan 0.000 0.417 40 R N 0.149 120.656 120.500 0.012 0.000 2.360 40 R HA 0.626 4.966 4.340 0.000 0.000 0.318 40 R C -0.447 175.829 176.300 -0.040 0.000 0.950 40 R CA -0.199 55.890 56.100 -0.019 0.000 0.837 40 R CB 1.546 31.842 30.300 -0.007 0.000 1.165 40 R HN 0.743 nan 8.270 nan 0.000 0.458 41 G N 1.943 110.700 108.800 -0.072 0.000 2.437 41 G HA2 0.408 4.369 3.960 0.000 0.000 0.319 41 G HA3 0.408 4.369 3.960 0.000 0.000 0.319 41 G C -1.207 173.642 174.900 -0.084 0.000 1.158 41 G CA -0.358 44.687 45.100 -0.093 0.000 0.899 41 G HN 0.592 nan 8.290 nan 0.000 0.502 42 E N -0.126 120.031 120.200 -0.071 0.000 2.308 42 E HA 0.501 4.851 4.350 0.000 0.000 0.275 42 E C -0.857 175.732 176.600 -0.019 0.000 0.890 42 E CA -0.756 55.621 56.400 -0.038 0.000 0.754 42 E CB 2.024 31.711 29.700 -0.022 0.000 1.207 42 E HN 0.581 nan 8.360 nan 0.000 0.426 43 I N 0.228 120.816 120.570 0.030 0.000 2.608 43 I HA 0.802 4.972 4.170 0.000 0.000 0.295 43 I C -0.402 175.816 176.117 0.167 0.000 1.049 43 I CA -1.131 60.212 61.300 0.072 0.000 1.063 43 I CB 1.958 39.986 38.000 0.047 0.000 1.248 43 I HN 0.527 nan 8.210 nan 0.000 0.424 44 A N 3.649 126.552 122.820 0.138 0.000 2.388 44 A HA 0.614 4.934 4.320 0.000 0.000 0.257 44 A C 0.686 178.416 177.584 0.243 0.000 1.095 44 A CA 0.069 52.213 52.037 0.178 0.000 0.791 44 A CB 0.185 19.255 19.000 0.117 0.000 1.029 44 A HN 1.109 nan 8.150 nan 0.000 0.489 45 G N 2.590 111.596 108.800 0.343 0.000 2.305 45 G HA2 0.432 4.392 3.960 0.000 0.000 0.243 45 G HA3 0.432 4.392 3.960 0.000 0.000 0.243 45 G C -2.492 172.561 174.900 0.255 0.000 1.288 45 G CA -0.593 44.730 45.100 0.371 0.000 0.901 45 G HN 0.552 nan 8.290 nan 0.000 0.516 46 P HA 0.175 nan 4.420 nan 0.000 0.270 46 P C -2.294 175.106 177.300 0.168 0.000 1.223 46 P CA -1.299 61.906 63.100 0.174 0.000 0.785 46 P CB 0.342 32.142 31.700 0.166 0.000 0.923 47 P HA 0.014 nan 4.420 nan 0.000 0.274 47 P C -0.264 177.095 177.300 0.098 0.000 1.231 47 P CA 0.432 63.593 63.100 0.102 0.000 0.790 47 P CB 0.208 31.955 31.700 0.078 0.000 0.951 48 D N -1.819 118.630 120.400 0.082 0.000 2.981 48 D HA -0.107 4.533 4.640 0.000 0.000 0.223 48 D C 0.273 176.619 176.300 0.078 0.000 1.151 48 D CA 1.493 55.534 54.000 0.068 0.000 0.827 48 D CB -1.864 38.972 40.800 0.060 0.000 1.101 48 D HN 0.646 nan 8.370 nan 0.000 0.426 49 T N -4.895 109.713 114.554 0.091 0.000 2.907 49 T HA 0.608 4.958 4.350 0.000 0.000 0.290 49 T C -2.340 172.335 174.700 -0.042 0.000 1.066 49 T CA -1.490 60.652 62.100 0.071 0.000 1.012 49 T CB 2.933 71.928 68.868 0.211 0.000 1.184 49 T HN -0.387 nan 8.240 nan 0.000 0.522 50 P HA 0.036 nan 4.420 nan 0.000 0.225 50 P C 0.340 177.452 177.300 -0.313 0.000 1.148 50 P CA 0.794 63.684 63.100 -0.351 0.000 0.779 50 P CB -0.270 31.098 31.700 -0.554 0.000 0.780 51 Y N -0.686 119.734 120.300 0.201 0.000 2.482 51 Y HA 0.163 4.713 4.550 0.001 0.000 0.270 51 Y C 1.092 177.147 175.900 0.258 0.000 1.152 51 Y CA -0.828 57.439 58.100 0.279 0.000 1.292 51 Y CB -0.980 37.633 38.460 0.256 0.000 1.070 51 Y HN 0.006 nan 8.280 nan 0.000 0.528 52 E N 0.579 120.927 120.200 0.247 0.000 2.529 52 E HA 0.182 4.533 4.350 0.000 0.000 0.259 52 E C 1.242 177.944 176.600 0.170 0.000 0.966 52 E CA 1.220 57.734 56.400 0.191 0.000 0.937 52 E CB 0.007 29.781 29.700 0.123 0.000 0.923 52 E HN 0.603 nan 8.360 nan 0.000 0.468 53 G N 2.656 111.546 108.800 0.151 0.000 2.268 53 G HA2 -0.244 3.716 3.960 0.000 0.000 0.240 53 G HA3 -0.244 3.716 3.960 0.000 0.000 0.240 53 G C 0.448 175.408 174.900 0.100 0.000 1.010 53 G CA -0.094 45.070 45.100 0.108 0.000 0.618 53 G HN 0.881 nan 8.290 nan 0.000 0.516 54 G N -0.116 108.781 108.800 0.162 0.000 2.448 54 G HA2 0.619 4.579 3.960 0.000 0.000 0.285 54 G HA3 0.619 4.579 3.960 0.000 0.000 0.285 54 G C -0.162 174.749 174.900 0.017 0.000 1.176 54 G CA -0.517 44.623 45.100 0.068 0.000 0.852 54 G HN 0.489 nan 8.290 nan 0.000 0.530 55 R N -0.014 120.363 120.500 -0.205 0.000 2.621 55 R HA 0.347 4.687 4.340 0.000 0.000 0.292 55 R C -1.705 174.381 176.300 -0.357 0.000 0.969 55 R CA -0.657 55.369 56.100 -0.123 0.000 0.887 55 R CB 2.246 32.516 30.300 -0.049 0.000 1.180 55 R HN 0.562 nan 8.270 nan 0.000 0.450 56 Y N 1.522 121.876 120.300 0.091 0.000 2.328 56 Y HA 0.195 4.745 4.550 0.000 0.000 0.333 56 Y C 0.091 175.979 175.900 -0.021 0.000 0.958 56 Y CA -0.918 57.244 58.100 0.103 0.000 1.167 56 Y CB 1.759 40.354 38.460 0.225 0.000 1.151 56 Y HN 0.200 nan 8.280 nan 0.000 0.470 57 Q N 4.121 123.963 119.800 0.071 0.000 2.288 57 Q HA 0.467 4.807 4.340 0.000 0.000 0.254 57 Q C -0.907 175.047 176.000 -0.078 0.000 0.932 57 Q CA -0.234 55.564 55.803 -0.008 0.000 0.902 57 Q CB 1.804 30.543 28.738 0.002 0.000 1.203 57 Q HN 0.695 nan 8.270 nan 0.000 0.415 58 L N 1.165 122.303 121.223 -0.141 0.000 2.385 58 L HA 0.391 4.731 4.340 0.000 0.000 0.273 58 L C 0.185 176.981 176.870 -0.124 0.000 0.990 58 L CA -0.659 54.049 54.840 -0.220 0.000 0.821 58 L CB 2.081 43.946 42.059 -0.324 0.000 1.279 58 L HN 0.552 nan 8.230 nan 0.000 0.412 59 E N 4.220 124.361 120.200 -0.097 0.000 2.194 59 E HA 0.429 4.780 4.350 0.000 0.000 0.284 59 E C -1.216 175.339 176.600 -0.075 0.000 1.035 59 E CA -0.408 55.955 56.400 -0.062 0.000 0.836 59 E CB 0.937 30.615 29.700 -0.035 0.000 1.070 59 E HN 0.485 nan 8.360 nan 0.000 0.401 60 I N 5.199 125.726 120.570 -0.072 0.000 2.410 60 I HA 0.278 4.448 4.170 0.000 0.000 0.286 60 I C -0.371 175.697 176.117 -0.082 0.000 1.009 60 I CA -0.676 60.573 61.300 -0.084 0.000 1.111 60 I CB 1.542 39.489 38.000 -0.087 0.000 1.262 60 I HN 0.309 nan 8.210 nan 0.000 0.443 61 K N 6.774 127.119 120.400 -0.092 0.000 2.307 61 K HA 0.553 4.873 4.320 0.000 0.000 0.263 61 K C -0.940 175.583 176.600 -0.129 0.000 0.973 61 K CA -0.793 55.441 56.287 -0.089 0.000 0.846 61 K CB 2.189 34.650 32.500 -0.065 0.000 1.100 61 K HN 0.369 nan 8.250 nan 0.000 0.438 62 I N 5.692 126.176 120.570 -0.143 0.000 2.315 62 I HA 0.234 4.404 4.170 0.000 0.000 0.291 62 I C -1.771 174.279 176.117 -0.112 0.000 1.006 62 I CA -2.922 58.246 61.300 -0.220 0.000 1.265 62 I CB 0.478 38.307 38.000 -0.286 0.000 1.387 62 I HN 0.422 nan 8.210 nan 0.000 0.475 63 P HA 0.231 nan 4.420 nan 0.000 0.276 63 P C 0.304 177.631 177.300 0.044 0.000 1.244 63 P CA -0.327 62.768 63.100 -0.009 0.000 0.801 63 P CB 1.186 32.881 31.700 -0.007 0.000 1.006 64 E N -0.127 120.100 120.200 0.045 0.000 2.265 64 E HA -0.106 4.244 4.350 0.000 0.000 0.196 64 E C 1.196 177.856 176.600 0.100 0.000 0.996 64 E CA 1.546 57.985 56.400 0.064 0.000 0.832 64 E CB -0.366 29.363 29.700 0.049 0.000 0.756 64 E HN 0.614 nan 8.360 nan 0.000 0.491 65 T N -2.106 112.515 114.554 0.111 0.000 3.144 65 T HA -0.024 4.326 4.350 0.000 0.000 0.249 65 T C 0.357 175.151 174.700 0.156 0.000 1.089 65 T CA -0.436 61.758 62.100 0.157 0.000 0.989 65 T CB -0.326 68.629 68.868 0.144 0.000 0.992 65 T HN 0.006 nan 8.240 nan 0.000 0.540 66 Y N 4.234 124.516 120.300 -0.030 0.000 2.712 66 Y HA 0.197 4.747 4.550 0.000 0.000 0.333 66 Y C -1.579 174.194 175.900 -0.211 0.000 1.225 66 Y CA -1.690 56.346 58.100 -0.106 0.000 1.499 66 Y CB 1.028 39.434 38.460 -0.090 0.000 1.288 66 Y HN 0.056 nan 8.280 nan 0.000 0.575 67 P HA 0.050 nan 4.420 nan 0.000 0.258 67 P C 0.033 176.995 177.300 -0.563 0.000 1.416 67 P CA 0.444 62.833 63.100 -1.185 0.000 0.927 67 P CB -0.172 30.941 31.700 -0.978 0.000 1.444 68 F N 0.194 120.147 119.950 0.006 0.000 2.797 68 F HA 0.212 4.739 4.527 0.000 0.000 0.302 68 F C 0.719 176.605 175.800 0.144 0.000 1.130 68 F CA 0.018 58.095 58.000 0.128 0.000 1.387 68 F CB -0.487 38.550 39.000 0.062 0.000 1.107 68 F HN -0.049 nan 8.300 nan 0.000 0.577 69 N N -0.249 118.483 118.700 0.054 0.000 2.284 69 N HA 0.320 5.060 4.740 0.000 0.000 0.289 69 N C -2.775 172.258 175.510 -0.795 0.000 1.179 69 N CA -1.889 51.036 53.050 -0.208 0.000 0.774 69 N CB 2.500 40.952 38.487 -0.059 0.000 1.548 69 N HN -0.318 nan 8.380 nan 0.000 0.473 70 P HA 0.199 nan 4.420 nan 0.000 0.274 70 P C -2.719 174.210 177.300 -0.618 0.000 1.237 70 P CA -1.024 61.212 63.100 -1.439 0.000 0.793 70 P CB -0.186 31.079 31.700 -0.724 0.000 0.977 71 P HA 0.140 nan 4.420 nan 0.000 0.269 71 P C -0.388 176.795 177.300 -0.195 0.000 1.215 71 P CA 0.190 63.125 63.100 -0.275 0.000 0.780 71 P CB 0.414 31.979 31.700 -0.227 0.000 0.898 72 K N 1.213 121.529 120.400 -0.140 0.000 2.258 72 K HA 0.438 4.759 4.320 0.000 0.000 0.284 72 K C -0.629 175.925 176.600 -0.077 0.000 1.051 72 K CA -0.606 55.627 56.287 -0.091 0.000 0.923 72 K CB 0.770 33.228 32.500 -0.069 0.000 1.046 72 K HN 0.212 nan 8.250 nan 0.000 0.474 73 V N 3.441 123.321 119.914 -0.056 0.000 2.789 73 V HA 0.526 4.646 4.120 0.000 0.000 0.311 73 V C -0.505 175.575 176.094 -0.024 0.000 1.073 73 V CA -1.003 61.260 62.300 -0.061 0.000 0.921 73 V CB 1.943 33.722 31.823 -0.073 0.000 1.009 73 V HN 0.741 nan 8.190 nan 0.000 0.426 74 R N 2.184 122.666 120.500 -0.029 0.000 2.651 74 R HA 0.567 4.907 4.340 0.000 0.000 0.278 74 R C -1.823 174.498 176.300 0.034 0.000 1.010 74 R CA -0.700 55.429 56.100 0.048 0.000 0.896 74 R CB 1.725 32.047 30.300 0.037 0.000 1.211 74 R HN 0.521 nan 8.270 nan 0.000 0.456 75 F N 4.441 124.384 119.950 -0.012 0.000 2.472 75 F HA 0.204 4.732 4.527 0.001 0.000 0.364 75 F C 1.453 177.269 175.800 0.027 0.000 1.090 75 F CA -0.034 57.976 58.000 0.016 0.000 1.188 75 F CB 0.671 39.680 39.000 0.015 0.000 1.105 75 F HN 0.493 nan 8.300 nan 0.000 0.536 76 I N 0.902 121.549 120.570 0.128 0.000 2.277 76 I HA -0.120 4.050 4.170 0.000 0.000 0.243 76 I C 1.038 177.231 176.117 0.128 0.000 1.094 76 I CA 0.796 62.151 61.300 0.093 0.000 1.393 76 I CB -0.324 37.700 38.000 0.039 0.000 1.078 76 I HN 0.398 nan 8.210 nan 0.000 0.417 77 T N 3.573 118.245 114.554 0.197 0.000 2.817 77 T HA 0.063 4.413 4.350 0.000 0.000 0.295 77 T C 0.226 175.106 174.700 0.300 0.000 0.958 77 T CA -0.156 62.081 62.100 0.227 0.000 1.157 77 T CB 0.178 69.196 68.868 0.249 0.000 0.898 77 T HN 0.114 nan 8.240 nan 0.000 0.536 78 K N 2.892 123.322 120.400 0.050 0.000 2.436 78 K HA 0.429 4.749 4.320 0.000 0.000 0.275 78 K C -0.233 176.602 176.600 0.391 0.000 0.999 78 K CA 0.016 56.292 56.287 -0.018 0.000 0.980 78 K CB 0.580 32.583 32.500 -0.828 0.000 0.919 78 K HN 0.532 nan 8.250 nan 0.000 0.484 79 I N 1.630 122.467 120.570 0.445 0.000 2.827 79 I HA 0.247 4.417 4.170 0.000 0.000 0.298 79 I C -1.691 174.612 176.117 0.311 0.000 1.235 79 I CA -0.770 60.791 61.300 0.435 0.000 1.021 79 I CB 1.656 39.594 38.000 -0.104 0.000 1.259 79 I HN 0.726 nan 8.210 nan 0.000 0.427 80 W N 7.948 129.277 121.300 0.048 0.000 2.322 80 W HA 0.415 5.074 4.660 -0.001 0.000 0.321 80 W C -1.663 174.954 176.519 0.163 0.000 0.991 80 W CA -0.253 56.949 57.345 -0.237 0.000 1.448 80 W CB 0.599 29.637 29.460 -0.702 0.000 1.239 80 W HN 0.553 nan 8.180 nan 0.000 0.399 81 H N 6.565 125.534 119.070 -0.168 0.000 3.029 81 H HA 0.202 4.759 4.556 0.001 0.000 0.358 81 H C -2.133 173.031 175.328 -0.272 0.000 1.129 81 H CA -1.347 54.670 56.048 -0.051 0.000 1.230 81 H CB 2.635 32.264 29.762 -0.223 0.000 1.827 81 H HN 0.027 nan 8.280 nan 0.000 0.530 82 P HA -0.049 nan 4.420 nan 0.000 0.221 82 P C 0.056 177.242 177.300 -0.191 0.000 1.145 82 P CA 1.333 64.185 63.100 -0.414 0.000 0.795 82 P CB 0.317 31.616 31.700 -0.669 0.000 0.775 83 N N -1.443 117.303 118.700 0.075 0.000 2.214 83 N HA 0.227 4.967 4.740 0.000 0.000 0.214 83 N C -0.145 175.320 175.510 -0.076 0.000 1.132 83 N CA -0.004 53.050 53.050 0.006 0.000 0.856 83 N CB 0.263 38.770 38.487 0.034 0.000 1.020 83 N HN 0.128 nan 8.380 nan 0.000 0.509 84 I N -0.402 120.099 120.570 -0.116 0.000 2.569 84 I HA 0.185 4.355 4.170 0.000 0.000 0.290 84 I C -0.273 175.747 176.117 -0.161 0.000 1.088 84 I CA -0.988 60.187 61.300 -0.209 0.000 1.047 84 I CB 2.100 39.806 38.000 -0.490 0.000 1.237 84 I HN -0.131 nan 8.210 nan 0.000 0.421 85 S N 2.863 118.505 115.700 -0.098 0.000 2.498 85 S HA 0.023 4.493 4.470 0.000 0.000 0.281 85 S C 1.379 175.965 174.600 -0.023 0.000 1.265 85 S CA 0.042 58.207 58.200 -0.059 0.000 1.071 85 S CB 0.586 63.779 63.200 -0.012 0.000 0.894 85 S HN 0.786 nan 8.310 nan 0.000 0.491 86 S N 4.152 119.844 115.700 -0.013 0.000 2.507 86 S HA -0.043 4.427 4.470 0.000 0.000 0.235 86 S C 1.310 176.069 174.600 0.266 0.000 0.988 86 S CA 0.846 59.141 58.200 0.158 0.000 0.944 86 S CB -0.214 63.047 63.200 0.101 0.000 0.762 86 S HN 0.572 nan 8.310 nan 0.000 0.526 87 V N 1.851 121.852 119.914 0.145 0.000 2.521 87 V HA 0.041 4.161 4.120 0.000 0.000 0.239 87 V C 2.820 178.962 176.094 0.080 0.000 1.053 87 V CA 1.570 63.945 62.300 0.125 0.000 1.073 87 V CB -0.543 31.339 31.823 0.099 0.000 0.746 87 V HN 0.782 nan 8.190 nan 0.000 0.476 88 T N -3.128 111.462 114.554 0.060 0.000 3.014 88 T HA 0.332 4.683 4.350 0.000 0.000 0.250 88 T C 1.577 176.316 174.700 0.064 0.000 1.060 88 T CA 1.011 63.141 62.100 0.051 0.000 1.040 88 T CB 0.858 69.748 68.868 0.038 0.000 0.971 88 T HN 1.001 nan 8.240 nan 0.000 0.497 89 G N 1.701 110.543 108.800 0.070 0.000 2.159 89 G HA2 -0.066 3.894 3.960 0.000 0.000 0.256 89 G HA3 -0.066 3.894 3.960 0.000 0.000 0.256 89 G C 0.364 175.335 174.900 0.118 0.000 0.977 89 G CA -0.018 45.151 45.100 0.115 0.000 0.652 89 G HN 1.239 nan 8.290 nan 0.000 0.531 90 A N -0.228 122.627 122.820 0.058 0.000 2.540 90 A HA 0.574 4.895 4.320 0.000 0.000 0.239 90 A C 0.495 178.095 177.584 0.027 0.000 1.061 90 A CA 0.593 52.656 52.037 0.043 0.000 0.758 90 A CB 0.182 19.193 19.000 0.018 0.000 0.991 90 A HN 0.894 nan 8.150 nan 0.000 0.502 91 I N 1.712 122.307 120.570 0.043 0.000 2.404 91 I HA 0.257 4.427 4.170 0.000 0.000 0.293 91 I C -0.134 175.985 176.117 0.004 0.000 0.992 91 I CA -0.370 60.947 61.300 0.029 0.000 1.149 91 I CB 1.768 39.826 38.000 0.097 0.000 1.315 91 I HN 0.662 nan 8.210 nan 0.000 0.446 92 C N 8.476 127.763 119.300 -0.021 0.000 2.200 92 C HA 0.761 5.221 4.460 0.000 0.000 0.328 92 C C -0.686 174.297 174.990 -0.011 0.000 1.148 92 C CA -0.302 58.706 59.018 -0.018 0.000 1.624 92 C CB -0.762 26.957 27.740 -0.034 0.000 2.167 92 C HN 0.668 nan 8.230 nan 0.000 0.484 93 L N 7.225 128.453 121.223 0.008 0.000 2.588 93 L HA 0.442 4.782 4.340 0.000 0.000 0.263 93 L C 0.773 177.667 176.870 0.039 0.000 0.935 93 L CA 0.105 54.956 54.840 0.019 0.000 0.891 93 L CB 1.437 43.512 42.059 0.026 0.000 1.318 93 L HN 0.755 nan 8.230 nan 0.000 0.409 94 D N 3.976 124.399 120.400 0.037 0.000 2.144 94 D HA -0.239 4.401 4.640 0.000 0.000 0.199 94 D C 1.613 177.967 176.300 0.089 0.000 0.984 94 D CA 2.144 56.174 54.000 0.050 0.000 0.834 94 D CB -0.423 40.398 40.800 0.034 0.000 0.955 94 D HN 0.740 nan 8.370 nan 0.000 0.465 95 I N -2.179 118.454 120.570 0.106 0.000 2.700 95 I HA -0.084 4.087 4.170 0.000 0.000 0.261 95 I C 1.865 178.153 176.117 0.284 0.000 1.219 95 I CA 0.855 62.267 61.300 0.186 0.000 1.463 95 I CB -0.372 37.727 38.000 0.166 0.000 1.092 95 I HN -0.094 nan 8.210 nan 0.000 0.452 96 L N 0.286 121.608 121.223 0.166 0.000 2.592 96 L HA 0.219 4.559 4.340 0.000 0.000 0.227 96 L C 1.751 178.663 176.870 0.069 0.000 1.127 96 L CA 0.334 55.237 54.840 0.104 0.000 0.884 96 L CB -0.239 41.852 42.059 0.053 0.000 1.065 96 L HN 0.355 nan 8.230 nan 0.000 0.457 97 K N -0.506 119.953 120.400 0.098 0.000 4.110 97 K HA 0.123 4.443 4.320 0.000 0.000 0.278 97 K C 0.451 177.117 176.600 0.109 0.000 1.347 97 K CA -0.344 55.988 56.287 0.075 0.000 1.625 97 K CB 0.407 32.935 32.500 0.046 0.000 2.825 97 K HN -0.215 nan 8.250 nan 0.000 0.700 98 D N 0.896 121.348 120.400 0.086 0.000 2.347 98 D HA -0.022 4.618 4.640 0.000 0.000 0.213 98 D C 0.662 177.021 176.300 0.100 0.000 0.985 98 D CA 0.697 54.748 54.000 0.085 0.000 0.879 98 D CB 0.530 41.361 40.800 0.053 0.000 0.919 98 D HN 0.224 nan 8.370 nan 0.000 0.526 99 Q N -0.438 119.429 119.800 0.112 0.000 2.188 99 Q HA 0.026 4.366 4.340 0.000 0.000 0.212 99 Q C 0.120 176.188 176.000 0.115 0.000 0.846 99 Q CA -0.372 55.482 55.803 0.085 0.000 0.989 99 Q CB 0.247 29.014 28.738 0.049 0.000 1.114 99 Q HN 0.424 nan 8.270 nan 0.000 0.488 100 W N 1.417 122.726 121.300 0.015 0.000 2.223 100 W HA 0.315 4.975 4.660 -0.000 0.000 0.334 100 W C -0.921 175.605 176.519 0.011 0.000 1.334 100 W CA 0.201 57.555 57.345 0.016 0.000 1.246 100 W CB 0.558 30.033 29.460 0.026 0.000 1.184 100 W HN 0.003 nan 8.180 nan 0.000 0.563 101 A N 4.377 126.606 122.820 -0.985 0.000 2.386 101 A HA 0.627 4.947 4.320 0.000 0.000 0.311 101 A C 0.440 177.359 177.584 -1.108 0.000 1.068 101 A CA -0.011 51.584 52.037 -0.737 0.000 0.743 101 A CB 1.507 20.250 19.000 -0.429 0.000 1.258 101 A HN 1.010 nan 8.150 nan 0.000 0.429 102 A N 1.225 123.759 122.820 -0.476 0.000 2.070 102 A HA 0.207 4.527 4.320 0.000 0.000 0.220 102 A C 2.062 179.441 177.584 -0.341 0.000 1.159 102 A CA 2.144 54.009 52.037 -0.287 0.000 0.656 102 A CB -0.636 18.350 19.000 -0.024 0.000 0.800 102 A HN 1.803 nan 8.150 nan 0.000 0.453 103 A N -0.758 121.867 122.820 -0.326 0.000 2.121 103 A HA 0.177 4.497 4.320 0.000 0.000 0.218 103 A C 1.308 178.730 177.584 -0.270 0.000 1.154 103 A CA 0.513 52.405 52.037 -0.243 0.000 0.679 103 A CB -0.466 18.427 19.000 -0.179 0.000 0.795 103 A HN 0.578 nan 8.150 nan 0.000 0.458 104 M N 0.234 119.541 119.600 -0.487 0.000 2.207 104 M HA 0.292 4.773 4.480 0.000 0.000 0.311 104 M C 0.668 176.914 176.300 -0.090 0.000 1.127 104 M CA 0.591 55.644 55.300 -0.411 0.000 1.181 104 M CB 0.714 32.796 32.600 -0.862 0.000 1.409 104 M HN 0.435 nan 8.290 nan 0.000 0.461 105 T N -2.298 112.308 114.554 0.087 0.000 2.812 105 T HA 0.483 4.833 4.350 0.000 0.000 0.294 105 T C 0.776 175.619 174.700 0.240 0.000 1.159 105 T CA -1.077 61.148 62.100 0.208 0.000 1.008 105 T CB 0.787 69.713 68.868 0.095 0.000 1.289 105 T HN 0.604 nan 8.240 nan 0.000 0.514 106 L N 0.168 121.506 121.223 0.193 0.000 2.013 106 L HA -0.105 4.236 4.340 0.000 0.000 0.212 106 L C 3.129 180.028 176.870 0.048 0.000 1.073 106 L CA 1.915 56.812 54.840 0.094 0.000 0.753 106 L CB -0.595 41.479 42.059 0.025 0.000 0.890 106 L HN 0.769 nan 8.230 nan 0.000 0.432 107 R N 0.251 120.770 120.500 0.032 0.000 2.080 107 R HA -0.203 4.138 4.340 0.000 0.000 0.236 107 R C 2.438 178.751 176.300 0.020 0.000 1.137 107 R CA 2.405 58.509 56.100 0.007 0.000 0.943 107 R CB -0.435 29.865 30.300 0.001 0.000 0.846 107 R HN 0.524 nan 8.270 nan 0.000 0.431 108 T N -1.922 112.654 114.554 0.036 0.000 2.904 108 T HA -0.023 4.328 4.350 0.000 0.000 0.267 108 T C 1.977 176.708 174.700 0.051 0.000 1.059 108 T CA 1.141 63.257 62.100 0.028 0.000 1.137 108 T CB -0.357 68.512 68.868 0.001 0.000 0.879 108 T HN 0.075 nan 8.240 nan 0.000 0.467 109 V N 1.821 121.792 119.914 0.096 0.000 2.261 109 V HA -0.103 4.018 4.120 0.000 0.000 0.246 109 V C 2.795 178.911 176.094 0.037 0.000 1.047 109 V CA 1.707 64.071 62.300 0.106 0.000 1.015 109 V CB -0.808 31.108 31.823 0.155 0.000 0.642 109 V HN 0.449 nan 8.190 nan 0.000 0.446 110 L N -0.751 120.479 121.223 0.011 0.000 2.012 110 L HA -0.216 4.124 4.340 0.000 0.000 0.210 110 L C 2.421 179.288 176.870 -0.005 0.000 1.073 110 L CA 1.639 56.466 54.840 -0.021 0.000 0.748 110 L CB -0.576 41.463 42.059 -0.033 0.000 0.891 110 L HN 0.297 nan 8.230 nan 0.000 0.431 111 L N -1.202 120.025 121.223 0.007 0.000 2.083 111 L HA -0.172 4.168 4.340 0.000 0.000 0.209 111 L C 2.659 179.540 176.870 0.018 0.000 1.083 111 L CA 0.925 55.773 54.840 0.013 0.000 0.752 111 L CB -0.473 41.593 42.059 0.012 0.000 0.899 111 L HN 0.184 nan 8.230 nan 0.000 0.433 112 S N -0.011 115.701 115.700 0.021 0.000 2.383 112 S HA -0.071 4.399 4.470 0.000 0.000 0.227 112 S C 1.974 176.585 174.600 0.018 0.000 1.026 112 S CA 1.004 59.218 58.200 0.023 0.000 0.981 112 S CB -0.174 63.048 63.200 0.035 0.000 0.818 112 S HN 0.285 nan 8.310 nan 0.000 0.472 113 L N 1.291 122.523 121.223 0.014 0.000 2.056 113 L HA -0.137 4.203 4.340 0.000 0.000 0.207 113 L C 2.754 179.628 176.870 0.007 0.000 1.078 113 L CA 1.135 55.983 54.840 0.014 0.000 0.749 113 L CB -0.555 41.502 42.059 -0.004 0.000 0.901 113 L HN 0.336 nan 8.230 nan 0.000 0.433 114 Q N -0.191 119.618 119.800 0.015 0.000 2.061 114 Q HA -0.237 4.104 4.340 0.000 0.000 0.204 114 Q C 2.423 178.443 176.000 0.033 0.000 0.984 114 Q CA 1.776 57.596 55.803 0.029 0.000 0.846 114 Q CB -0.297 28.468 28.738 0.045 0.000 0.902 114 Q HN 0.578 nan 8.270 nan 0.000 0.421 115 A N 0.790 123.629 122.820 0.031 0.000 1.972 115 A HA -0.166 4.154 4.320 0.000 0.000 0.219 115 A C 2.028 179.638 177.584 0.042 0.000 1.169 115 A CA 1.040 53.101 52.037 0.041 0.000 0.635 115 A CB -0.526 18.493 19.000 0.032 0.000 0.810 115 A HN 0.342 nan 8.150 nan 0.000 0.446 116 L N -0.738 120.490 121.223 0.009 0.000 2.046 116 L HA -0.111 4.229 4.340 0.000 0.000 0.208 116 L C 2.088 178.963 176.870 0.007 0.000 1.077 116 L CA 1.635 56.465 54.840 -0.016 0.000 0.747 116 L CB -0.642 41.360 42.059 -0.094 0.000 0.896 116 L HN 0.254 nan 8.230 nan 0.000 0.432 117 L N 0.053 121.228 121.223 -0.080 0.000 2.079 117 L HA -0.142 4.199 4.340 0.000 0.000 0.210 117 L C 2.517 179.568 176.870 0.301 0.000 1.081 117 L CA 1.965 56.788 54.840 -0.028 0.000 0.752 117 L CB -1.431 40.523 42.059 -0.175 0.000 0.896 117 L HN 0.391 nan 8.230 nan 0.000 0.433 118 A N -1.598 121.348 122.820 0.211 0.000 2.208 118 A HA 0.530 4.851 4.320 0.000 0.000 0.209 118 A C 1.160 178.852 177.584 0.180 0.000 1.161 118 A CA 0.758 52.922 52.037 0.212 0.000 0.782 118 A CB -0.380 18.710 19.000 0.150 0.000 0.816 118 A HN 0.270 nan 8.150 nan 0.000 0.477 119 A N -0.245 122.677 122.820 0.170 0.000 3.158 119 A HA 0.640 4.960 4.320 0.000 0.000 0.302 119 A C 0.190 177.815 177.584 0.068 0.000 1.162 119 A CA 0.165 52.264 52.037 0.103 0.000 0.824 119 A CB -0.549 18.491 19.000 0.068 0.000 1.322 119 A HN 1.110 nan 8.150 nan 0.000 0.510 120 A N 0.972 123.788 122.820 -0.007 0.000 2.483 120 A HA 0.509 4.830 4.320 0.000 0.000 0.238 120 A C 0.269 177.689 177.584 -0.273 0.000 1.070 120 A CA 0.220 52.099 52.037 -0.263 0.000 0.770 120 A CB 0.108 18.568 19.000 -0.899 0.000 1.008 120 A HN 0.629 nan 8.150 nan 0.000 0.497 121 E N 2.969 123.025 120.200 -0.240 0.000 2.546 121 E HA 0.169 4.519 4.350 0.000 0.000 0.227 121 E C -1.935 174.503 176.600 -0.271 0.000 1.009 121 E CA -1.591 54.687 56.400 -0.204 0.000 0.813 121 E CB 1.053 30.690 29.700 -0.104 0.000 1.269 121 E HN 0.534 nan 8.360 nan 0.000 0.432 122 P HA -0.090 nan 4.420 nan 0.000 0.230 122 P C 0.296 177.482 177.300 -0.190 0.000 1.158 122 P CA 0.721 63.604 63.100 -0.362 0.000 0.769 122 P CB 0.505 31.960 31.700 -0.409 0.000 0.807 123 D N -0.163 120.155 120.400 -0.136 0.000 2.347 123 D HA -0.001 4.639 4.640 0.000 0.000 0.213 123 D C 0.242 176.496 176.300 -0.077 0.000 0.985 123 D CA 0.909 54.858 54.000 -0.086 0.000 0.879 123 D CB 0.034 40.798 40.800 -0.060 0.000 0.919 123 D HN 0.241 nan 8.370 nan 0.000 0.526 124 D N 1.395 121.742 120.400 -0.089 0.000 2.513 124 D HA 0.159 4.799 4.640 0.000 0.000 0.295 124 D C -2.448 173.799 176.300 -0.087 0.000 1.202 124 D CA -1.050 52.907 54.000 -0.072 0.000 0.849 124 D CB 2.336 43.104 40.800 -0.053 0.000 1.116 124 D HN 0.120 nan 8.370 nan 0.000 0.502 125 P HA 0.163 nan 4.420 nan 0.000 0.281 125 P C 0.455 177.700 177.300 -0.092 0.000 1.264 125 P CA -0.272 62.755 63.100 -0.121 0.000 0.824 125 P CB 2.248 33.862 31.700 -0.143 0.000 1.092 126 Q N 0.127 119.868 119.800 -0.099 0.000 2.259 126 Q HA 0.055 4.395 4.340 0.000 0.000 0.201 126 Q C 0.012 175.956 176.000 -0.093 0.000 0.938 126 Q CA 1.273 57.027 55.803 -0.081 0.000 0.872 126 Q CB 0.022 28.715 28.738 -0.075 0.000 0.971 126 Q HN 0.398 nan 8.270 nan 0.000 0.494 127 D N -0.388 119.930 120.400 -0.136 0.000 2.461 127 D HA 0.323 4.963 4.640 0.000 0.000 0.240 127 D C 0.004 176.203 176.300 -0.169 0.000 1.094 127 D CA 0.140 54.046 54.000 -0.157 0.000 0.868 127 D CB 1.505 42.165 40.800 -0.234 0.000 1.062 127 D HN 0.263 nan 8.370 nan 0.000 0.530 128 A N 3.324 126.077 122.820 -0.112 0.000 1.933 128 A HA -0.115 4.206 4.320 0.000 0.000 0.218 128 A C 2.138 179.668 177.584 -0.091 0.000 1.175 128 A CA 1.171 53.152 52.037 -0.092 0.000 0.628 128 A CB -0.270 18.699 19.000 -0.053 0.000 0.814 128 A HN 0.491 nan 8.150 nan 0.000 0.444 129 V N -0.408 119.454 119.914 -0.087 0.000 2.343 129 V HA -0.218 3.902 4.120 0.000 0.000 0.247 129 V C 2.564 178.597 176.094 -0.102 0.000 1.051 129 V CA 1.987 64.261 62.300 -0.044 0.000 1.036 129 V CB -0.653 31.179 31.823 0.015 0.000 0.654 129 V HN 0.387 nan 8.190 nan 0.000 0.451 130 V N 0.234 119.950 119.914 -0.329 0.000 2.358 130 V HA -0.191 3.930 4.120 0.000 0.000 0.246 130 V C 2.689 178.635 176.094 -0.247 0.000 1.047 130 V CA 1.849 63.829 62.300 -0.533 0.000 1.035 130 V CB -1.101 30.149 31.823 -0.955 0.000 0.658 130 V HN 0.542 nan 8.190 nan 0.000 0.452 131 A N 0.558 123.232 122.820 -0.243 0.000 1.902 131 A HA -0.225 4.095 4.320 0.000 0.000 0.217 131 A C 2.061 179.593 177.584 -0.086 0.000 1.181 131 A CA 2.034 53.945 52.037 -0.210 0.000 0.623 131 A CB -0.693 18.183 19.000 -0.206 0.000 0.818 131 A HN 0.579 nan 8.150 nan 0.000 0.443 132 N N -0.302 118.368 118.700 -0.050 0.000 2.104 132 N HA -0.195 4.546 4.740 0.000 0.000 0.190 132 N C 1.867 177.403 175.510 0.044 0.000 1.024 132 N CA 1.630 54.680 53.050 0.000 0.000 0.853 132 N CB -0.493 38.000 38.487 0.009 0.000 1.008 132 N HN 0.749 nan 8.380 nan 0.000 0.424 133 Q N -0.596 119.259 119.800 0.091 0.000 2.079 133 Q HA -0.166 4.174 4.340 0.000 0.000 0.200 133 Q C 1.859 177.949 176.000 0.150 0.000 0.974 133 Q CA 1.038 56.944 55.803 0.172 0.000 0.840 133 Q CB -0.183 28.755 28.738 0.332 0.000 0.898 133 Q HN 0.423 nan 8.270 nan 0.000 0.430 134 Y N 1.249 121.494 120.300 -0.092 0.000 2.114 134 Y HA -0.301 4.250 4.550 0.001 0.000 0.282 134 Y C 1.928 177.702 175.900 -0.211 0.000 1.165 134 Y CA 2.228 60.096 58.100 -0.388 0.000 1.148 134 Y CB 0.117 38.139 38.460 -0.730 0.000 0.972 134 Y HN 0.023 nan 8.280 nan 0.000 0.504 135 K N -0.739 119.696 120.400 0.059 0.000 2.076 135 K HA -0.114 4.207 4.320 0.000 0.000 0.204 135 K C 2.110 178.702 176.600 -0.015 0.000 1.051 135 K CA 1.598 57.898 56.287 0.023 0.000 0.949 135 K CB -0.141 32.378 32.500 0.031 0.000 0.726 135 K HN 0.429 nan 8.250 nan 0.000 0.443 136 Q N -0.212 119.592 119.800 0.006 0.000 2.302 136 Q HA 0.028 4.369 4.340 0.000 0.000 0.202 136 Q C 0.301 176.307 176.000 0.009 0.000 0.936 136 Q CA 0.483 56.291 55.803 0.009 0.000 0.886 136 Q CB 0.416 29.167 28.738 0.023 0.000 0.986 136 Q HN 0.057 nan 8.270 nan 0.000 0.487 137 N N -0.188 118.525 118.700 0.021 0.000 2.725 137 N HA 0.138 4.878 4.740 0.000 0.000 0.248 137 N C -2.439 173.093 175.510 0.037 0.000 1.402 137 N CA -1.624 51.444 53.050 0.029 0.000 0.766 137 N CB 1.164 39.683 38.487 0.054 0.000 1.223 137 N HN -0.148 nan 8.380 nan 0.000 0.515 138 P HA -0.058 nan 4.420 nan 0.000 0.218 138 P C 1.134 178.449 177.300 0.025 0.000 1.149 138 P CA 0.875 63.928 63.100 -0.078 0.000 0.817 138 P CB 0.745 32.323 31.700 -0.203 0.000 0.785 139 E N -0.603 119.601 120.200 0.007 0.000 2.051 139 E HA -0.167 4.183 4.350 0.000 0.000 0.192 139 E C 1.865 178.475 176.600 0.017 0.000 0.991 139 E CA 1.197 57.601 56.400 0.007 0.000 0.799 139 E CB -0.782 28.914 29.700 -0.006 0.000 0.748 139 E HN 0.152 nan 8.360 nan 0.000 0.449 140 M N -0.203 119.418 119.600 0.035 0.000 2.254 140 M HA -0.067 4.413 4.480 0.000 0.000 0.265 140 M C 1.892 178.219 176.300 0.044 0.000 1.066 140 M CA 0.924 56.239 55.300 0.024 0.000 1.123 140 M CB -0.515 32.108 32.600 0.039 0.000 1.388 140 M HN 0.098 nan 8.290 nan 0.000 0.425 141 F N 0.742 120.706 119.950 0.023 0.000 2.095 141 F HA -0.196 4.330 4.527 -0.001 0.000 0.298 141 F C 2.235 178.071 175.800 0.059 0.000 1.104 141 F CA 2.267 60.330 58.000 0.104 0.000 1.232 141 F CB -0.548 38.483 39.000 0.052 0.000 0.987 141 F HN 0.190 nan 8.300 nan 0.000 0.475 142 K N -0.208 120.148 120.400 -0.073 0.000 2.057 142 K HA -0.210 4.110 4.320 0.000 0.000 0.207 142 K C 2.081 178.545 176.600 -0.227 0.000 1.049 142 K CA 1.653 57.840 56.287 -0.166 0.000 0.931 142 K CB -0.183 32.304 32.500 -0.022 0.000 0.714 142 K HN 0.338 nan 8.250 nan 0.000 0.440 143 Q N -0.074 119.631 119.800 -0.158 0.000 2.079 143 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 143 Q C 2.123 178.010 176.000 -0.189 0.000 0.974 143 Q CA 1.766 57.486 55.803 -0.138 0.000 0.840 143 Q CB -0.562 28.119 28.738 -0.095 0.000 0.898 143 Q HN 0.377 nan 8.270 nan 0.000 0.430 144 T N 1.560 115.936 114.554 -0.296 0.000 2.737 144 T HA -0.076 4.274 4.350 0.000 0.000 0.265 144 T C 1.925 176.341 174.700 -0.474 0.000 1.038 144 T CA 1.470 63.289 62.100 -0.469 0.000 1.144 144 T CB -0.263 68.141 68.868 -0.774 0.000 0.866 144 T HN 0.416 nan 8.240 nan 0.000 0.434 145 A N 1.702 124.228 122.820 -0.489 0.000 1.933 145 A HA -0.091 4.229 4.320 0.000 0.000 0.218 145 A C 2.393 179.944 177.584 -0.054 0.000 1.175 145 A CA 1.249 53.132 52.037 -0.257 0.000 0.628 145 A CB -0.455 18.228 19.000 -0.527 0.000 0.814 145 A HN 0.374 nan 8.150 nan 0.000 0.444 146 R N -1.233 119.195 120.500 -0.120 0.000 2.073 146 R HA -0.108 4.233 4.340 0.000 0.000 0.234 146 R C 2.144 178.496 176.300 0.086 0.000 1.134 146 R CA 1.441 57.532 56.100 -0.016 0.000 0.952 146 R CB -0.613 29.654 30.300 -0.054 0.000 0.850 146 R HN 0.490 nan 8.270 nan 0.000 0.433 147 L N 0.018 121.275 121.223 0.057 0.000 2.012 147 L HA -0.159 4.181 4.340 0.000 0.000 0.210 147 L C 1.683 178.699 176.870 0.243 0.000 1.073 147 L CA 1.748 56.647 54.840 0.099 0.000 0.748 147 L CB -0.575 41.515 42.059 0.051 0.000 0.891 147 L HN 0.175 nan 8.230 nan 0.000 0.431 148 W N -0.318 120.995 121.300 0.023 0.000 2.392 148 W HA -0.030 4.630 4.660 0.001 0.000 0.279 148 W C 2.592 179.279 176.519 0.280 0.000 1.225 148 W CA 1.600 59.053 57.345 0.179 0.000 1.233 148 W CB -1.070 28.579 29.460 0.315 0.000 1.122 148 W HN 0.316 nan 8.180 nan 0.000 0.561 149 A N -0.870 122.242 122.820 0.487 0.000 1.902 149 A HA -0.256 4.064 4.320 0.000 0.000 0.217 149 A C 1.758 179.479 177.584 0.229 0.000 1.181 149 A CA 2.089 54.373 52.037 0.411 0.000 0.623 149 A CB -1.192 18.043 19.000 0.392 0.000 0.818 149 A HN 0.473 nan 8.150 nan 0.000 0.443 150 H N -0.825 118.303 119.070 0.096 0.000 2.326 150 H HA -0.049 4.507 4.556 0.001 0.000 0.301 150 H C 1.868 177.160 175.328 -0.059 0.000 1.081 150 H CA 1.891 57.945 56.048 0.011 0.000 1.334 150 H CB -0.050 29.705 29.762 -0.012 0.000 1.385 150 H HN 0.122 nan 8.280 nan 0.000 0.504 151 V N -0.188 119.742 119.914 0.027 0.000 2.295 151 V HA -0.262 3.858 4.120 0.000 0.000 0.246 151 V C 1.638 177.502 176.094 -0.385 0.000 1.049 151 V CA 2.069 64.199 62.300 -0.283 0.000 1.024 151 V CB -0.485 30.952 31.823 -0.644 0.000 0.648 151 V HN 0.514 nan 8.190 nan 0.000 0.447 152 Y N -1.014 119.262 120.300 -0.039 0.000 2.535 152 Y HA 0.504 5.053 4.550 -0.000 0.000 0.266 152 Y C 1.929 177.785 175.900 -0.073 0.000 1.088 152 Y CA 0.399 58.474 58.100 -0.043 0.000 1.285 152 Y CB -0.022 38.456 38.460 0.030 0.000 1.166 152 Y HN 0.148 nan 8.280 nan 0.000 0.525 153 A N -0.302 122.540 122.820 0.037 0.000 2.535 153 A HA 0.610 4.930 4.320 0.000 0.000 0.273 153 A C 1.428 178.915 177.584 -0.162 0.000 1.267 153 A CA 0.467 52.385 52.037 -0.199 0.000 0.940 153 A CB -0.869 17.808 19.000 -0.538 0.000 1.101 153 A HN 0.471 nan 8.150 nan 0.000 0.521 154 G N -0.220 108.501 108.800 -0.131 0.000 2.528 154 G HA2 0.332 4.292 3.960 0.000 0.000 0.262 154 G HA3 0.332 4.292 3.960 0.000 0.000 0.262 154 G C 0.638 175.467 174.900 -0.118 0.000 1.200 154 G CA 0.929 45.942 45.100 -0.146 0.000 0.951 154 G HN 2.569 nan 8.290 nan 0.000 0.566 155 A N 0.000 122.786 122.820 -0.056 0.000 2.254 155 A HA 0.000 4.320 4.320 0.000 0.000 0.244 155 A CA 0.000 52.052 52.037 0.025 0.000 0.836 155 A CB 0.000 19.049 19.000 0.082 0.000 0.831 155 A HN 0.000 nan 8.150 nan 0.000 0.486