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 2qdk_1_F DATA FIRST_RESID 2 DATA SEQUENCE SKSDVFHLGL TKNDLQGAQL AIVPGDPERV EKIAALMDKP VKLASHREFT DATA SEQUENCE SWRAELDGKA VIVCSTGIGG PSTSIAVEEL AQLGIRTFLR IGTTGAIQPH DATA SEQUENCE INVGDVLVTT ASVRLDGASL HFAPMEFPAV ADFACTTALV EAAKSIGATT DATA SEQUENCE HVGVTASSDT FYPGQERYDT YSGRVVRRFK GSMEEWQAMG VMNYEMESAT DATA SEQUENCE LLTMCASQGL RAGMVAGVIV NRTQQEIPNA XXXXXXXSHA VKIVVEAARR DATA SEQUENCE LL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.589 174.600 -0.018 0.000 1.055 2 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 2 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 3 K N 2.025 122.410 120.400 -0.024 0.000 2.416 3 K HA 0.139 4.459 4.320 0.000 0.000 0.283 3 K C 0.334 176.905 176.600 -0.049 0.000 1.037 3 K CA 0.202 56.469 56.287 -0.033 0.000 0.995 3 K CB 0.786 33.266 32.500 -0.033 0.000 0.938 3 K HN 0.655 nan 8.250 nan 0.000 0.475 4 S N 3.197 118.860 115.700 -0.062 0.000 2.560 4 S HA -0.021 4.449 4.470 0.000 0.000 0.284 4 S C 0.562 175.094 174.600 -0.113 0.000 1.327 4 S CA -0.248 57.903 58.200 -0.081 0.000 1.055 4 S CB 0.486 63.625 63.200 -0.101 0.000 0.868 4 S HN 0.500 nan 8.310 nan 0.000 0.506 5 D N 1.550 121.884 120.400 -0.110 0.000 2.347 5 D HA 0.089 4.729 4.640 0.000 0.000 0.213 5 D C 0.668 176.836 176.300 -0.220 0.000 0.985 5 D CA 0.763 54.680 54.000 -0.138 0.000 0.879 5 D CB 0.046 40.789 40.800 -0.095 0.000 0.919 5 D HN 0.447 nan 8.370 nan 0.000 0.526 6 V N -3.453 116.329 119.914 -0.219 0.000 3.102 6 V HA 0.417 4.537 4.120 0.000 0.000 0.312 6 V C 0.812 176.741 176.094 -0.274 0.000 1.135 6 V CA -0.962 61.170 62.300 -0.281 0.000 1.022 6 V CB 1.243 32.989 31.823 -0.127 0.000 1.056 6 V HN -0.176 nan 8.190 nan 0.000 0.436 7 F N -0.318 119.588 119.950 -0.072 0.000 2.206 7 F HA 0.028 4.555 4.527 0.000 0.000 0.298 7 F C 2.167 177.780 175.800 -0.312 0.000 1.090 7 F CA 2.220 60.100 58.000 -0.200 0.000 1.323 7 F CB -0.037 38.811 39.000 -0.253 0.000 1.028 7 F HN 0.699 nan 8.300 nan 0.000 0.492 8 H N -1.562 117.560 119.070 0.088 0.000 2.594 8 H HA 0.204 4.760 4.556 0.000 0.000 0.274 8 H C 1.891 177.216 175.328 -0.004 0.000 0.982 8 H CA 0.428 56.504 56.048 0.047 0.000 1.228 8 H CB 0.036 29.812 29.762 0.023 0.000 1.447 8 H HN 0.049 nan 8.280 nan 0.000 0.485 9 L N -0.277 120.966 121.223 0.034 0.000 2.313 9 L HA 0.147 4.487 4.340 0.000 0.000 0.214 9 L C 1.076 178.012 176.870 0.110 0.000 1.119 9 L CA 0.692 55.565 54.840 0.055 0.000 0.809 9 L CB -0.176 41.867 42.059 -0.025 0.000 0.933 9 L HN 0.539 nan 8.230 nan 0.000 0.449 10 G N 1.259 110.027 108.800 -0.052 0.000 2.246 10 G HA2 -0.264 3.696 3.960 0.000 0.000 0.273 10 G HA3 -0.264 3.696 3.960 0.000 0.000 0.273 10 G C -0.152 174.768 174.900 0.033 0.000 1.055 10 G CA 0.112 45.161 45.100 -0.085 0.000 0.851 10 G HN 0.247 nan 8.290 nan 0.000 0.500 11 L N -0.332 120.892 121.223 0.001 0.000 2.323 11 L HA 0.875 5.215 4.340 0.000 0.000 0.265 11 L C 0.737 177.592 176.870 -0.026 0.000 1.012 11 L CA -0.586 54.256 54.840 0.003 0.000 0.820 11 L CB 2.383 44.450 42.059 0.013 0.000 1.334 11 L HN 0.363 nan 8.230 nan 0.000 0.427 12 T N -3.478 111.062 114.554 -0.023 0.000 2.942 12 T HA 0.378 4.728 4.350 0.000 0.000 0.289 12 T C 0.564 175.248 174.700 -0.026 0.000 1.044 12 T CA -0.892 61.189 62.100 -0.032 0.000 1.023 12 T CB 2.056 70.906 68.868 -0.029 0.000 1.123 12 T HN 0.522 nan 8.240 nan 0.000 0.512 13 K N 0.390 120.773 120.400 -0.029 0.000 2.152 13 K HA -0.153 4.167 4.320 0.000 0.000 0.206 13 K C 2.104 178.692 176.600 -0.020 0.000 1.048 13 K CA 1.493 57.765 56.287 -0.024 0.000 0.933 13 K CB -0.317 32.169 32.500 -0.024 0.000 0.721 13 K HN 0.612 nan 8.250 nan 0.000 0.447 14 N N 1.591 120.279 118.700 -0.021 0.000 2.149 14 N HA -0.186 4.554 4.740 0.000 0.000 0.188 14 N C 1.156 176.655 175.510 -0.018 0.000 1.019 14 N CA 1.606 54.645 53.050 -0.019 0.000 0.857 14 N CB -0.115 38.361 38.487 -0.019 0.000 0.997 14 N HN 0.100 nan 8.380 nan 0.000 0.426 15 D N -0.397 119.992 120.400 -0.018 0.000 2.182 15 D HA -0.125 4.515 4.640 0.000 0.000 0.201 15 D C 1.588 177.880 176.300 -0.013 0.000 0.986 15 D CA 0.692 54.681 54.000 -0.018 0.000 0.847 15 D CB -0.108 40.684 40.800 -0.015 0.000 0.942 15 D HN 0.289 nan 8.370 nan 0.000 0.467 16 L N 0.458 121.674 121.223 -0.012 0.000 2.313 16 L HA -0.010 4.330 4.340 0.000 0.000 0.214 16 L C 0.805 177.668 176.870 -0.012 0.000 1.119 16 L CA 0.544 55.377 54.840 -0.011 0.000 0.809 16 L CB -0.333 41.716 42.059 -0.017 0.000 0.933 16 L HN -0.055 nan 8.230 nan 0.000 0.449 17 Q N -0.044 119.748 119.800 -0.013 0.000 2.453 17 Q HA -0.277 4.064 4.340 0.000 0.000 0.294 17 Q C 1.240 177.232 176.000 -0.014 0.000 1.295 17 Q CA 0.940 56.736 55.803 -0.012 0.000 0.853 17 Q CB -2.220 26.512 28.738 -0.009 0.000 1.193 17 Q HN 0.681 nan 8.270 nan 0.000 0.461 18 G N -1.996 106.793 108.800 -0.017 0.000 2.176 18 G HA2 -0.265 3.695 3.960 0.000 0.000 0.253 18 G HA3 -0.265 3.695 3.960 0.000 0.000 0.253 18 G C 0.359 175.243 174.900 -0.027 0.000 0.979 18 G CA 0.350 45.438 45.100 -0.020 0.000 0.641 18 G HN 1.245 nan 8.290 nan 0.000 0.530 19 A N -0.230 122.572 122.820 -0.029 0.000 2.540 19 A HA 0.545 4.865 4.320 0.000 0.000 0.239 19 A C 1.042 178.587 177.584 -0.064 0.000 1.061 19 A CA 1.422 53.434 52.037 -0.042 0.000 0.758 19 A CB 0.194 19.172 19.000 -0.038 0.000 0.991 19 A HN 0.579 nan 8.150 nan 0.000 0.502 20 Q N 0.739 120.490 119.800 -0.081 0.000 2.164 20 Q HA 0.338 4.678 4.340 0.000 0.000 0.226 20 Q C -0.615 175.280 176.000 -0.176 0.000 0.813 20 Q CA -0.004 55.733 55.803 -0.110 0.000 0.978 20 Q CB 0.735 29.428 28.738 -0.075 0.000 1.149 20 Q HN 0.726 nan 8.270 nan 0.000 0.489 21 L N 0.487 121.610 121.223 -0.168 0.000 2.381 21 L HA 0.836 5.176 4.340 0.000 0.000 0.268 21 L C -1.788 174.960 176.870 -0.203 0.000 0.997 21 L CA -0.664 54.051 54.840 -0.209 0.000 0.818 21 L CB 1.825 43.811 42.059 -0.122 0.000 1.310 21 L HN -0.072 nan 8.230 nan 0.000 0.416 22 A N 5.333 127.991 122.820 -0.269 0.000 2.393 22 A HA 0.731 5.051 4.320 0.000 0.000 0.306 22 A C -1.110 176.452 177.584 -0.036 0.000 1.050 22 A CA -0.539 51.415 52.037 -0.138 0.000 0.724 22 A CB 1.209 20.122 19.000 -0.145 0.000 1.248 22 A HN 0.651 nan 8.150 nan 0.000 0.424 23 I N 2.392 122.971 120.570 0.015 0.000 2.331 23 I HA 0.397 4.567 4.170 0.000 0.000 0.292 23 I C -0.293 175.871 176.117 0.078 0.000 0.998 23 I CA -0.717 60.608 61.300 0.042 0.000 1.267 23 I CB 1.814 39.826 38.000 0.019 0.000 1.386 23 I HN 0.453 nan 8.210 nan 0.000 0.476 24 V N 5.479 125.453 119.914 0.099 0.000 2.289 24 V HA 0.500 4.620 4.120 0.000 0.000 0.272 24 V C -2.551 173.590 176.094 0.079 0.000 1.026 24 V CA -1.947 60.422 62.300 0.116 0.000 0.807 24 V CB 0.417 32.341 31.823 0.169 0.000 1.044 24 V HN 0.460 nan 8.190 nan 0.000 0.443 25 P HA 0.309 nan 4.420 nan 0.000 0.276 25 P C 1.011 178.339 177.300 0.046 0.000 1.252 25 P CA 0.242 63.366 63.100 0.041 0.000 0.802 25 P CB 1.841 33.555 31.700 0.022 0.000 1.035 26 G N 0.143 108.960 108.800 0.028 0.000 2.396 26 G HA2 -0.094 3.866 3.960 0.000 0.000 0.214 26 G HA3 -0.094 3.866 3.960 0.000 0.000 0.214 26 G C 0.312 175.215 174.900 0.005 0.000 1.166 26 G CA 0.479 45.590 45.100 0.020 0.000 0.793 26 G HN 0.522 nan 8.290 nan 0.000 0.533 27 D N 0.241 120.640 120.400 -0.002 0.000 2.277 27 D HA 0.286 4.926 4.640 0.000 0.000 0.249 27 D C -1.428 174.870 176.300 -0.003 0.000 1.134 27 D CA -2.422 51.568 54.000 -0.015 0.000 0.863 27 D CB 1.984 42.771 40.800 -0.022 0.000 1.143 27 D HN -0.073 nan 8.370 nan 0.000 0.458 28 P HA -0.120 nan 4.420 nan 0.000 0.218 28 P C 0.472 177.782 177.300 0.018 0.000 1.148 28 P CA 1.188 64.301 63.100 0.022 0.000 0.822 28 P CB 0.237 31.941 31.700 0.007 0.000 0.784 29 E N -1.130 119.067 120.200 -0.005 0.000 2.418 29 E HA -0.060 4.290 4.350 0.000 0.000 0.197 29 E C 1.965 178.537 176.600 -0.045 0.000 1.026 29 E CA 0.208 56.598 56.400 -0.016 0.000 0.862 29 E CB -0.229 29.460 29.700 -0.019 0.000 0.799 29 E HN 0.100 nan 8.360 nan 0.000 0.518 30 R N 0.591 121.064 120.500 -0.045 0.000 2.246 30 R HA 0.035 4.375 4.340 0.000 0.000 0.199 30 R C 1.993 178.227 176.300 -0.110 0.000 0.984 30 R CA 0.270 56.331 56.100 -0.066 0.000 1.015 30 R CB 0.034 30.311 30.300 -0.038 0.000 0.930 30 R HN 0.107 nan 8.270 nan 0.000 0.475 31 V N 0.943 120.795 119.914 -0.104 0.000 2.261 31 V HA -0.257 3.863 4.120 0.000 0.000 0.246 31 V C 2.394 178.215 176.094 -0.454 0.000 1.047 31 V CA 2.152 64.360 62.300 -0.154 0.000 1.015 31 V CB -0.470 31.354 31.823 0.002 0.000 0.642 31 V HN 0.385 nan 8.190 nan 0.000 0.446 32 E N 0.291 120.092 120.200 -0.666 0.000 2.085 32 E HA -0.284 4.066 4.350 0.000 0.000 0.194 32 E C 2.221 178.425 176.600 -0.660 0.000 0.994 32 E CA 1.617 57.325 56.400 -1.153 0.000 0.801 32 E CB -0.080 29.151 29.700 -0.781 0.000 0.743 32 E HN 0.603 nan 8.360 nan 0.000 0.453 33 K N 0.023 120.205 120.400 -0.364 0.000 2.097 33 K HA -0.118 4.202 4.320 0.000 0.000 0.206 33 K C 2.176 178.658 176.600 -0.196 0.000 1.049 33 K CA 1.432 57.582 56.287 -0.228 0.000 0.933 33 K CB -0.088 32.327 32.500 -0.141 0.000 0.717 33 K HN 0.243 nan 8.250 nan 0.000 0.442 34 I N 0.753 121.208 120.570 -0.192 0.000 2.286 34 I HA -0.192 3.978 4.170 0.000 0.000 0.245 34 I C 2.404 178.441 176.117 -0.133 0.000 1.104 34 I CA 0.760 61.983 61.300 -0.129 0.000 1.397 34 I CB -0.207 37.739 38.000 -0.089 0.000 1.072 34 I HN 0.118 nan 8.210 nan 0.000 0.417 35 A N 0.682 123.379 122.820 -0.205 0.000 1.969 35 A HA -0.099 4.221 4.320 0.000 0.000 0.218 35 A C 2.483 179.992 177.584 -0.125 0.000 1.169 35 A CA 1.524 53.477 52.037 -0.140 0.000 0.635 35 A CB -0.700 18.212 19.000 -0.148 0.000 0.810 35 A HN 0.410 nan 8.150 nan 0.000 0.445 36 A N -0.216 122.481 122.820 -0.204 0.000 2.070 36 A HA 0.008 4.328 4.320 0.000 0.000 0.220 36 A C 1.877 179.420 177.584 -0.069 0.000 1.159 36 A CA 1.300 53.259 52.037 -0.129 0.000 0.656 36 A CB -0.552 18.356 19.000 -0.155 0.000 0.800 36 A HN 0.502 nan 8.150 nan 0.000 0.453 37 L N -1.478 119.704 121.223 -0.069 0.000 2.599 37 L HA 0.144 4.484 4.340 0.000 0.000 0.230 37 L C 1.030 177.883 176.870 -0.029 0.000 1.141 37 L CA 0.002 54.815 54.840 -0.046 0.000 0.877 37 L CB -0.363 41.667 42.059 -0.049 0.000 1.009 37 L HN 0.385 nan 8.230 nan 0.000 0.447 38 M N -1.456 118.131 119.600 -0.021 0.000 2.849 38 M HA 0.313 4.793 4.480 0.000 0.000 0.299 38 M C -0.660 175.647 176.300 0.011 0.000 1.223 38 M CA -0.884 54.413 55.300 -0.004 0.000 0.856 38 M CB 1.511 34.112 32.600 0.003 0.000 1.680 38 M HN -0.182 nan 8.290 nan 0.000 0.506 39 D N 1.052 121.461 120.400 0.016 0.000 2.341 39 D HA 0.145 4.785 4.640 0.000 0.000 0.245 39 D C -0.433 175.892 176.300 0.041 0.000 1.106 39 D CA 0.179 54.193 54.000 0.023 0.000 0.905 39 D CB 0.657 41.466 40.800 0.015 0.000 1.202 39 D HN 0.409 nan 8.370 nan 0.000 0.426 40 K N -0.008 120.420 120.400 0.046 0.000 3.490 40 K HA -0.138 4.182 4.320 0.000 0.000 0.273 40 K C -2.355 174.303 176.600 0.097 0.000 0.916 40 K CA 0.155 56.477 56.287 0.059 0.000 0.718 40 K CB -0.898 31.625 32.500 0.039 0.000 1.477 40 K HN 0.352 nan 8.250 nan 0.000 0.452 41 P HA 0.144 nan 4.420 nan 0.000 0.276 41 P C -0.526 176.972 177.300 0.331 0.000 1.235 41 P CA -0.179 63.089 63.100 0.281 0.000 0.772 41 P CB 1.370 33.235 31.700 0.275 0.000 0.871 42 V N 3.667 123.734 119.914 0.255 0.000 2.686 42 V HA 0.287 4.407 4.120 0.000 0.000 0.306 42 V C 0.363 176.119 176.094 -0.562 0.000 1.065 42 V CA -0.935 61.298 62.300 -0.111 0.000 0.894 42 V CB 2.177 33.950 31.823 -0.083 0.000 1.004 42 V HN 0.494 nan 8.190 nan 0.000 0.424 43 K N 3.233 122.848 120.400 -1.309 0.000 2.368 43 K HA 0.405 4.725 4.320 0.000 0.000 0.282 43 K C 0.132 176.320 176.600 -0.686 0.000 1.035 43 K CA -0.188 55.099 56.287 -1.666 0.000 0.973 43 K CB 0.767 32.373 32.500 -1.491 0.000 0.957 43 K HN 0.652 nan 8.250 nan 0.000 0.474 44 L N 2.534 123.473 121.223 -0.473 0.000 2.347 44 L HA 0.336 4.676 4.340 0.000 0.000 0.196 44 L C 0.514 177.305 176.870 -0.131 0.000 1.072 44 L CA 0.132 54.849 54.840 -0.205 0.000 0.817 44 L CB 0.280 42.288 42.059 -0.085 0.000 1.029 44 L HN 0.746 nan 8.230 nan 0.000 0.478 45 A N -1.132 121.631 122.820 -0.094 0.000 2.586 45 A HA 0.630 4.950 4.320 0.000 0.000 0.291 45 A C -1.230 176.329 177.584 -0.043 0.000 1.062 45 A CA -0.288 51.727 52.037 -0.036 0.000 0.666 45 A CB 1.675 20.751 19.000 0.126 0.000 1.281 45 A HN -0.145 nan 8.150 nan 0.000 0.421 46 S N 0.505 116.071 115.700 -0.222 0.000 2.737 46 S HA 0.620 5.090 4.470 0.000 0.000 0.269 46 S C -1.759 172.578 174.600 -0.438 0.000 1.150 46 S CA -0.454 57.642 58.200 -0.173 0.000 1.077 46 S CB 0.232 63.373 63.200 -0.099 0.000 1.075 46 S HN 0.695 nan 8.310 nan 0.000 0.476 47 H N 3.522 122.682 119.070 0.150 0.000 2.759 47 H HA 0.527 5.083 4.556 0.000 0.000 0.354 47 H C 0.564 175.982 175.328 0.151 0.000 1.074 47 H CA -0.518 55.625 56.048 0.158 0.000 1.226 47 H CB 1.524 31.408 29.762 0.204 0.000 1.648 47 H HN 0.741 nan 8.280 nan 0.000 0.529 48 R N 0.532 121.127 120.500 0.158 0.000 3.835 48 R HA -0.222 4.118 4.340 0.000 0.000 0.455 48 R C 1.023 177.229 176.300 -0.157 0.000 0.241 48 R CA 1.857 57.956 56.100 -0.001 0.000 1.439 48 R CB -0.734 29.572 30.300 0.010 0.000 0.987 48 R HN 0.767 nan 8.270 nan 0.000 0.570 49 E N 2.014 121.932 120.200 -0.470 0.000 2.445 49 E HA 0.021 4.371 4.350 0.000 0.000 0.189 49 E C -0.186 176.144 176.600 -0.450 0.000 1.069 49 E CA 0.622 56.743 56.400 -0.464 0.000 0.871 49 E CB 0.022 29.435 29.700 -0.479 0.000 0.991 49 E HN 0.349 nan 8.360 nan 0.000 0.481 50 F N 1.447 121.452 119.950 0.091 0.000 2.293 50 F HA 0.300 4.827 4.527 -0.000 0.000 0.370 50 F C 0.184 176.052 175.800 0.112 0.000 1.090 50 F CA -0.797 57.267 58.000 0.107 0.000 1.133 50 F CB 1.510 40.592 39.000 0.135 0.000 1.360 50 F HN -0.310 nan 8.300 nan 0.000 0.489 51 T N 2.066 116.768 114.554 0.246 0.000 2.767 51 T HA 0.457 4.807 4.350 0.000 0.000 0.284 51 T C -0.222 174.639 174.700 0.269 0.000 0.973 51 T CA -0.726 61.506 62.100 0.220 0.000 0.996 51 T CB 1.119 70.103 68.868 0.192 0.000 0.927 51 T HN 0.546 nan 8.240 nan 0.000 0.456 52 S N 2.311 118.160 115.700 0.248 0.000 2.500 52 S HA 0.774 5.244 4.470 0.000 0.000 0.301 52 S C -1.558 173.197 174.600 0.258 0.000 1.092 52 S CA -1.001 57.348 58.200 0.247 0.000 1.030 52 S CB 1.193 64.489 63.200 0.160 0.000 1.031 52 S HN 0.654 nan 8.310 nan 0.000 0.483 53 W N 1.104 122.426 121.300 0.036 0.000 2.864 53 W HA 0.659 5.319 4.660 -0.000 0.000 0.343 53 W C 0.259 176.787 176.519 0.014 0.000 1.109 53 W CA -0.844 56.514 57.345 0.022 0.000 1.192 53 W CB 1.845 31.315 29.460 0.016 0.000 1.426 53 W HN 0.744 nan 8.180 nan 0.000 0.529 54 R N 1.471 122.092 120.500 0.201 0.000 2.668 54 R HA 0.901 5.241 4.340 0.000 0.000 0.279 54 R C -0.581 175.817 176.300 0.163 0.000 0.976 54 R CA -0.322 55.856 56.100 0.131 0.000 0.978 54 R CB 1.514 31.845 30.300 0.050 0.000 1.133 54 R HN 0.657 nan 8.270 nan 0.000 0.484 55 A N 2.135 125.020 122.820 0.108 0.000 2.534 55 A HA 0.489 4.809 4.320 0.000 0.000 0.300 55 A C -1.611 176.002 177.584 0.048 0.000 1.223 55 A CA -0.673 51.418 52.037 0.091 0.000 0.666 55 A CB 1.692 20.746 19.000 0.091 0.000 1.316 55 A HN 0.696 nan 8.150 nan 0.000 0.468 56 E N -0.338 119.883 120.200 0.035 0.000 2.293 56 E HA 0.657 5.007 4.350 0.000 0.000 0.270 56 E C -1.971 174.635 176.600 0.009 0.000 0.879 56 E CA -0.435 55.976 56.400 0.018 0.000 0.756 56 E CB 1.969 31.678 29.700 0.016 0.000 1.208 56 E HN 0.489 nan 8.360 nan 0.000 0.428 57 L N 3.728 124.952 121.223 0.001 0.000 2.404 57 L HA 0.284 4.624 4.340 0.000 0.000 0.272 57 L C -1.030 175.836 176.870 -0.007 0.000 0.980 57 L CA -0.545 54.292 54.840 -0.005 0.000 0.836 57 L CB 1.571 43.624 42.059 -0.010 0.000 1.238 57 L HN 0.663 nan 8.230 nan 0.000 0.408 58 D N 3.342 123.738 120.400 -0.007 0.000 2.708 58 D HA -0.203 4.437 4.640 0.000 0.000 0.236 58 D C 1.161 177.458 176.300 -0.006 0.000 1.146 58 D CA 1.605 55.600 54.000 -0.007 0.000 0.662 58 D CB -0.885 39.909 40.800 -0.010 0.000 1.059 58 D HN 1.079 nan 8.370 nan 0.000 0.428 59 G N -1.351 107.447 108.800 -0.003 0.000 2.179 59 G HA2 -0.356 3.604 3.960 0.000 0.000 0.260 59 G HA3 -0.356 3.604 3.960 0.000 0.000 0.260 59 G C 0.270 175.167 174.900 -0.004 0.000 0.977 59 G CA 0.626 45.724 45.100 -0.003 0.000 0.641 59 G HN 0.404 nan 8.290 nan 0.000 0.533 60 K N 0.735 121.132 120.400 -0.006 0.000 2.159 60 K HA 0.700 5.020 4.320 0.000 0.000 0.266 60 K C 0.520 177.116 176.600 -0.007 0.000 0.975 60 K CA 0.092 56.374 56.287 -0.009 0.000 0.865 60 K CB 1.862 34.354 32.500 -0.014 0.000 1.087 60 K HN 0.528 nan 8.250 nan 0.000 0.446 61 A N 2.208 125.023 122.820 -0.008 0.000 2.462 61 A HA 0.384 4.704 4.320 0.000 0.000 0.243 61 A C 0.099 177.677 177.584 -0.010 0.000 1.076 61 A CA -0.378 51.656 52.037 -0.004 0.000 0.773 61 A CB 0.106 19.103 19.000 -0.005 0.000 1.010 61 A HN 0.498 nan 8.150 nan 0.000 0.493 62 V N 0.652 120.566 119.914 0.000 0.000 2.925 62 V HA 0.675 4.795 4.120 0.000 0.000 0.311 62 V C -0.643 175.461 176.094 0.015 0.000 1.104 62 V CA -1.061 61.235 62.300 -0.007 0.000 0.954 62 V CB 1.679 33.498 31.823 -0.007 0.000 1.022 62 V HN 0.652 nan 8.190 nan 0.000 0.427 63 I N 3.308 123.879 120.570 0.003 0.000 2.437 63 I HA 0.587 4.757 4.170 0.000 0.000 0.298 63 I C -0.186 175.964 176.117 0.056 0.000 0.984 63 I CA -0.630 60.693 61.300 0.038 0.000 1.214 63 I CB 1.867 39.877 38.000 0.016 0.000 1.365 63 I HN 0.548 nan 8.210 nan 0.000 0.469 64 V N 5.255 125.234 119.914 0.108 0.000 2.409 64 V HA 0.442 4.562 4.120 0.000 0.000 0.291 64 V C -0.354 175.831 176.094 0.151 0.000 1.020 64 V CA -0.477 61.886 62.300 0.106 0.000 0.848 64 V CB 1.972 33.841 31.823 0.078 0.000 0.990 64 V HN 0.899 nan 8.190 nan 0.000 0.430 65 C N 4.783 124.167 119.300 0.141 0.000 2.608 65 C HA 0.740 5.200 4.460 0.000 0.000 0.325 65 C C 0.485 175.582 174.990 0.178 0.000 1.147 65 C CA -0.307 58.816 59.018 0.176 0.000 1.359 65 C CB 1.399 29.241 27.740 0.169 0.000 1.912 65 C HN 1.059 nan 8.230 nan 0.000 0.466 66 S N 2.941 118.762 115.700 0.203 0.000 2.601 66 S HA 0.459 4.929 4.470 0.000 0.000 0.271 66 S C 0.838 175.593 174.600 0.259 0.000 1.305 66 S CA 0.380 58.684 58.200 0.173 0.000 1.022 66 S CB 1.397 64.667 63.200 0.116 0.000 0.940 66 S HN 1.045 nan 8.310 nan 0.000 0.525 67 T N -1.692 112.970 114.554 0.179 0.000 2.990 67 T HA 0.533 4.883 4.350 0.000 0.000 0.250 67 T C 1.179 175.953 174.700 0.123 0.000 1.041 67 T CA 0.307 62.542 62.100 0.225 0.000 1.010 67 T CB -0.872 68.072 68.868 0.127 0.000 1.003 67 T HN 1.960 nan 8.240 nan 0.000 0.499 68 G N 1.456 110.254 108.800 -0.002 0.000 2.828 68 G HA2 -0.108 3.852 3.960 0.000 0.000 0.463 68 G HA3 -0.108 3.852 3.960 0.000 0.000 0.463 68 G C -0.629 174.252 174.900 -0.031 0.000 1.394 68 G CA -0.525 44.528 45.100 -0.079 0.000 0.862 68 G HN 0.629 nan 8.290 nan 0.000 0.540 69 I N 1.953 122.495 120.570 -0.047 0.000 2.395 69 I HA 0.546 4.716 4.170 0.000 0.000 0.289 69 I C 1.073 177.180 176.117 -0.016 0.000 1.023 69 I CA 1.038 62.321 61.300 -0.029 0.000 1.350 69 I CB 0.903 38.877 38.000 -0.045 0.000 1.409 69 I HN 2.009 nan 8.210 nan 0.000 0.507 70 G N 3.737 112.535 108.800 -0.003 0.000 2.650 70 G HA2 -0.065 3.895 3.960 0.000 0.000 0.686 70 G HA3 -0.065 3.895 3.960 0.000 0.000 0.686 70 G C 0.525 175.426 174.900 0.002 0.000 1.205 70 G CA -0.497 44.602 45.100 -0.001 0.000 0.781 70 G HN 0.953 nan 8.290 nan 0.000 0.648 71 G N 0.831 109.630 108.800 -0.003 0.000 2.513 71 G HA2 -0.030 3.930 3.960 0.000 0.000 0.219 71 G HA3 -0.030 3.930 3.960 0.000 0.000 0.219 71 G C 0.145 175.045 174.900 0.000 0.000 1.160 71 G CA 2.298 47.395 45.100 -0.005 0.000 0.767 71 G HN 0.698 nan 8.290 nan 0.000 0.571 72 P HA -0.081 nan 4.420 nan 0.000 0.214 72 P C 2.319 179.637 177.300 0.031 0.000 1.163 72 P CA 1.915 65.011 63.100 -0.007 0.000 0.883 72 P CB -0.179 31.509 31.700 -0.020 0.000 0.788 73 S N -1.664 114.068 115.700 0.053 0.000 2.382 73 S HA -0.141 4.329 4.470 0.000 0.000 0.228 73 S C 1.893 176.614 174.600 0.202 0.000 1.027 73 S CA 2.001 60.293 58.200 0.154 0.000 0.991 73 S CB -1.346 61.894 63.200 0.066 0.000 0.823 73 S HN 0.135 nan 8.310 nan 0.000 0.469 74 T N 1.666 116.277 114.554 0.095 0.000 2.746 74 T HA -0.103 4.247 4.350 0.000 0.000 0.267 74 T C 2.191 176.875 174.700 -0.026 0.000 1.039 74 T CA 1.646 63.772 62.100 0.045 0.000 1.142 74 T CB -0.578 68.287 68.868 -0.005 0.000 0.866 74 T HN 0.728 nan 8.240 nan 0.000 0.444 75 S N 1.157 116.850 115.700 -0.012 0.000 2.399 75 S HA -0.020 4.450 4.470 0.000 0.000 0.231 75 S C 2.048 176.642 174.600 -0.010 0.000 1.022 75 S CA 0.724 58.921 58.200 -0.005 0.000 0.983 75 S CB -0.696 62.597 63.200 0.155 0.000 0.803 75 S HN 0.496 nan 8.310 nan 0.000 0.480 76 I N 1.909 122.458 120.570 -0.036 0.000 2.233 76 I HA -0.053 4.117 4.170 0.000 0.000 0.243 76 I C 3.090 179.075 176.117 -0.221 0.000 1.093 76 I CA 1.005 62.224 61.300 -0.135 0.000 1.380 76 I CB -0.650 37.189 38.000 -0.268 0.000 1.067 76 I HN 0.420 nan 8.210 nan 0.000 0.413 77 A N 0.404 123.072 122.820 -0.254 0.000 1.877 77 A HA -0.162 4.158 4.320 0.000 0.000 0.216 77 A C 2.415 179.939 177.584 -0.100 0.000 1.186 77 A CA 1.796 53.681 52.037 -0.252 0.000 0.620 77 A CB -1.001 17.961 19.000 -0.062 0.000 0.822 77 A HN 0.234 nan 8.150 nan 0.000 0.443 78 V N 0.191 120.014 119.914 -0.152 0.000 2.343 78 V HA -0.241 3.879 4.120 0.000 0.000 0.247 78 V C 2.652 178.655 176.094 -0.151 0.000 1.051 78 V CA 2.478 64.591 62.300 -0.312 0.000 1.036 78 V CB -0.702 30.758 31.823 -0.606 0.000 0.654 78 V HN 0.776 nan 8.190 nan 0.000 0.451 79 E N 0.857 121.000 120.200 -0.096 0.000 2.051 79 E HA -0.241 4.109 4.350 0.000 0.000 0.192 79 E C 2.071 178.689 176.600 0.030 0.000 0.991 79 E CA 1.972 58.369 56.400 -0.005 0.000 0.799 79 E CB -0.284 29.449 29.700 0.055 0.000 0.748 79 E HN 0.682 nan 8.360 nan 0.000 0.449 80 E N -0.138 120.065 120.200 0.005 0.000 2.107 80 E HA -0.072 4.278 4.350 0.000 0.000 0.191 80 E C 2.274 178.892 176.600 0.030 0.000 0.982 80 E CA 0.792 57.196 56.400 0.005 0.000 0.809 80 E CB -0.095 29.587 29.700 -0.031 0.000 0.756 80 E HN 0.299 nan 8.360 nan 0.000 0.459 81 L N 0.745 122.015 121.223 0.078 0.000 2.046 81 L HA -0.187 4.153 4.340 0.000 0.000 0.208 81 L C 2.623 179.590 176.870 0.163 0.000 1.077 81 L CA 1.022 55.947 54.840 0.142 0.000 0.747 81 L CB -0.488 41.745 42.059 0.290 0.000 0.896 81 L HN 0.148 nan 8.230 nan 0.000 0.432 82 A N -0.488 122.483 122.820 0.251 0.000 1.908 82 A HA -0.275 4.045 4.320 0.000 0.000 0.218 82 A C 2.199 179.835 177.584 0.087 0.000 1.181 82 A CA 1.681 53.837 52.037 0.199 0.000 0.627 82 A CB -0.520 18.593 19.000 0.188 0.000 0.818 82 A HN 0.490 nan 8.150 nan 0.000 0.445 83 Q N -0.665 119.170 119.800 0.059 0.000 2.135 83 Q HA -0.084 4.256 4.340 0.000 0.000 0.204 83 Q C 1.878 177.881 176.000 0.005 0.000 0.981 83 Q CA 1.309 57.125 55.803 0.021 0.000 0.856 83 Q CB -0.282 28.455 28.738 -0.001 0.000 0.902 83 Q HN 0.688 nan 8.270 nan 0.000 0.425 84 L N -1.490 119.738 121.223 0.009 0.000 2.395 84 L HA 0.039 4.379 4.340 0.000 0.000 0.218 84 L C 1.253 178.118 176.870 -0.009 0.000 1.130 84 L CA 0.747 55.583 54.840 -0.006 0.000 0.826 84 L CB 0.167 42.223 42.059 -0.006 0.000 0.941 84 L HN 0.468 nan 8.230 nan 0.000 0.451 85 G N -0.688 108.111 108.800 -0.002 0.000 2.273 85 G HA2 -0.140 3.820 3.960 0.000 0.000 0.162 85 G HA3 -0.140 3.820 3.960 0.000 0.000 0.162 85 G C 0.138 175.011 174.900 -0.044 0.000 1.006 85 G CA -0.741 44.349 45.100 -0.016 0.000 0.704 85 G HN 0.013 nan 8.290 nan 0.000 0.487 86 I N 1.192 121.721 120.570 -0.068 0.000 2.529 86 I HA 0.396 4.566 4.170 0.000 0.000 0.284 86 I C 1.205 177.206 176.117 -0.193 0.000 1.082 86 I CA 0.010 61.177 61.300 -0.222 0.000 1.406 86 I CB 1.157 38.897 38.000 -0.433 0.000 1.405 86 I HN 0.058 nan 8.210 nan 0.000 0.548 87 R N 2.786 123.152 120.500 -0.223 0.000 2.469 87 R HA 0.205 4.545 4.340 0.000 0.000 0.250 87 R C -0.240 176.011 176.300 -0.080 0.000 0.909 87 R CA 0.190 56.248 56.100 -0.070 0.000 1.050 87 R CB 0.583 30.867 30.300 -0.027 0.000 1.256 87 R HN 0.533 nan 8.270 nan 0.000 0.550 88 T N 1.212 115.592 114.554 -0.289 0.000 2.881 88 T HA 0.599 4.949 4.350 0.000 0.000 0.290 88 T C -1.059 173.396 174.700 -0.408 0.000 1.000 88 T CA -0.287 61.704 62.100 -0.181 0.000 0.978 88 T CB 1.344 70.150 68.868 -0.103 0.000 0.997 88 T HN -0.171 nan 8.240 nan 0.000 0.443 89 F N 2.393 122.338 119.950 -0.008 0.000 2.529 89 F HA 0.613 5.140 4.527 0.000 0.000 0.320 89 F C -0.362 175.433 175.800 -0.008 0.000 1.118 89 F CA -1.087 56.907 58.000 -0.009 0.000 0.915 89 F CB 1.510 40.500 39.000 -0.016 0.000 1.161 89 F HN 0.222 nan 8.300 nan 0.000 0.445 90 L N 3.942 125.250 121.223 0.141 0.000 2.342 90 L HA 0.508 4.848 4.340 0.000 0.000 0.276 90 L C -0.114 176.807 176.870 0.085 0.000 0.997 90 L CA -0.699 54.192 54.840 0.085 0.000 0.838 90 L CB 1.767 43.846 42.059 0.034 0.000 1.224 90 L HN 0.589 nan 8.230 nan 0.000 0.416 91 R N 3.140 123.685 120.500 0.074 0.000 2.438 91 R HA 0.484 4.824 4.340 0.000 0.000 0.287 91 R C -0.895 175.427 176.300 0.038 0.000 1.077 91 R CA -0.405 55.729 56.100 0.056 0.000 1.034 91 R CB 1.040 31.364 30.300 0.040 0.000 0.993 91 R HN 0.542 nan 8.270 nan 0.000 0.459 92 I N 4.110 124.701 120.570 0.034 0.000 2.410 92 I HA 0.582 4.752 4.170 0.000 0.000 0.286 92 I C -0.651 175.480 176.117 0.023 0.000 1.009 92 I CA -0.083 61.231 61.300 0.024 0.000 1.111 92 I CB 1.686 39.696 38.000 0.017 0.000 1.262 92 I HN 0.755 nan 8.210 nan 0.000 0.443 93 G N 4.151 112.965 108.800 0.023 0.000 3.105 93 G HA2 0.741 4.701 3.960 0.000 0.000 0.277 93 G HA3 0.741 4.701 3.960 0.000 0.000 0.277 93 G C -1.057 173.857 174.900 0.025 0.000 1.375 93 G CA -0.252 44.861 45.100 0.023 0.000 0.962 93 G HN 0.638 nan 8.290 nan 0.000 0.541 94 T N -3.070 111.501 114.554 0.028 0.000 2.932 94 T HA 0.749 5.099 4.350 0.000 0.000 0.289 94 T C -0.546 174.181 174.700 0.045 0.000 1.039 94 T CA -0.681 61.439 62.100 0.034 0.000 1.024 94 T CB 2.099 70.987 68.868 0.033 0.000 1.090 94 T HN 0.859 nan 8.240 nan 0.000 0.496 95 T N -0.270 114.311 114.554 0.046 0.000 2.889 95 T HA 0.650 5.000 4.350 0.000 0.000 0.315 95 T C -0.511 174.216 174.700 0.045 0.000 1.291 95 T CA -0.410 61.718 62.100 0.048 0.000 1.028 95 T CB 1.330 70.217 68.868 0.032 0.000 1.235 95 T HN 1.177 nan 8.240 nan 0.000 0.491 96 G N 1.767 110.598 108.800 0.052 0.000 2.335 96 G HA2 0.633 4.593 3.960 0.000 0.000 0.314 96 G HA3 0.633 4.593 3.960 0.000 0.000 0.314 96 G C 0.030 174.952 174.900 0.037 0.000 1.129 96 G CA -0.207 44.919 45.100 0.045 0.000 0.912 96 G HN 0.976 nan 8.290 nan 0.000 0.443 97 A N 2.290 125.111 122.820 0.002 0.000 2.388 97 A HA 0.541 4.861 4.320 0.000 0.000 0.257 97 A C 1.052 178.615 177.584 -0.035 0.000 1.095 97 A CA -0.482 51.532 52.037 -0.039 0.000 0.791 97 A CB 0.279 19.242 19.000 -0.060 0.000 1.029 97 A HN 1.273 nan 8.150 nan 0.000 0.489 98 I N -1.894 118.632 120.570 -0.074 0.000 4.081 98 I HA 0.255 4.425 4.170 0.000 0.000 0.333 98 I C -0.223 175.855 176.117 -0.065 0.000 1.413 98 I CA -0.311 60.956 61.300 -0.056 0.000 1.110 98 I CB 0.218 38.159 38.000 -0.098 0.000 1.082 98 I HN 0.335 nan 8.210 nan 0.000 0.402 99 Q N 2.735 122.481 119.800 -0.090 0.000 2.282 99 Q HA 0.391 4.731 4.340 0.000 0.000 0.260 99 Q C -1.860 174.056 176.000 -0.139 0.000 0.964 99 Q CA -2.084 53.656 55.803 -0.105 0.000 0.880 99 Q CB 2.000 30.676 28.738 -0.103 0.000 1.286 99 Q HN 0.031 nan 8.270 nan 0.000 0.445 100 P HA -0.144 nan 4.420 nan 0.000 0.220 100 P C 0.471 177.583 177.300 -0.312 0.000 1.148 100 P CA 1.424 64.344 63.100 -0.301 0.000 0.803 100 P CB 0.407 31.834 31.700 -0.456 0.000 0.782 101 H N -1.031 118.018 119.070 -0.034 0.000 2.551 101 H HA 0.267 4.823 4.556 0.000 0.000 0.271 101 H C 1.061 176.367 175.328 -0.037 0.000 0.984 101 H CA -0.281 55.755 56.048 -0.019 0.000 1.164 101 H CB 0.047 29.811 29.762 0.003 0.000 1.437 101 H HN 0.209 nan 8.280 nan 0.000 0.550 102 I N 3.109 123.658 120.570 -0.036 0.000 2.436 102 I HA -0.037 4.133 4.170 0.000 0.000 0.289 102 I C -0.033 176.071 176.117 -0.021 0.000 1.083 102 I CA -0.206 61.025 61.300 -0.115 0.000 1.372 102 I CB 0.367 38.206 38.000 -0.267 0.000 1.408 102 I HN -0.010 nan 8.210 nan 0.000 0.516 103 N N 5.788 124.510 118.700 0.037 0.000 2.509 103 N HA 0.246 4.986 4.740 0.000 0.000 0.287 103 N C -0.364 175.160 175.510 0.023 0.000 1.121 103 N CA -0.607 52.464 53.050 0.035 0.000 0.977 103 N CB 1.401 39.917 38.487 0.047 0.000 1.167 103 N HN 0.194 nan 8.380 nan 0.000 0.476 104 V N 0.998 120.920 119.914 0.013 0.000 2.617 104 V HA 0.216 4.336 4.120 0.000 0.000 0.304 104 V C 1.538 177.634 176.094 0.003 0.000 1.040 104 V CA 1.714 64.020 62.300 0.009 0.000 1.149 104 V CB 0.106 31.934 31.823 0.008 0.000 0.914 104 V HN 1.045 nan 8.190 nan 0.000 0.487 105 G N 3.894 112.696 108.800 0.004 0.000 2.232 105 G HA2 -0.186 3.774 3.960 0.000 0.000 0.226 105 G HA3 -0.186 3.774 3.960 0.000 0.000 0.226 105 G C -0.001 174.897 174.900 -0.004 0.000 0.996 105 G CA 0.028 45.118 45.100 -0.016 0.000 0.626 105 G HN 0.671 nan 8.290 nan 0.000 0.509 106 D N 0.345 120.767 120.400 0.036 0.000 2.400 106 D HA 0.431 5.071 4.640 0.000 0.000 0.238 106 D C 0.590 176.949 176.300 0.098 0.000 1.157 106 D CA 0.196 54.251 54.000 0.092 0.000 0.889 106 D CB 1.527 42.442 40.800 0.191 0.000 1.199 106 D HN 0.215 nan 8.370 nan 0.000 0.436 107 V N 2.834 122.817 119.914 0.113 0.000 2.394 107 V HA 0.289 4.409 4.120 0.000 0.000 0.282 107 V C 0.141 176.304 176.094 0.115 0.000 1.031 107 V CA -0.656 61.701 62.300 0.096 0.000 0.881 107 V CB 1.004 32.875 31.823 0.080 0.000 0.982 107 V HN 0.266 nan 8.190 nan 0.000 0.451 108 L N 5.676 126.953 121.223 0.090 0.000 2.313 108 L HA 0.611 4.951 4.340 0.000 0.000 0.283 108 L C -0.589 176.310 176.870 0.048 0.000 1.013 108 L CA -0.755 54.136 54.840 0.086 0.000 0.816 108 L CB 1.891 43.984 42.059 0.057 0.000 1.236 108 L HN 0.324 nan 8.230 nan 0.000 0.419 109 V N 1.964 121.903 119.914 0.041 0.000 2.398 109 V HA 0.292 4.412 4.120 0.000 0.000 0.286 109 V C 0.304 176.406 176.094 0.013 0.000 1.026 109 V CA -0.390 61.920 62.300 0.017 0.000 0.868 109 V CB 1.750 33.575 31.823 0.003 0.000 0.982 109 V HN 0.733 nan 8.190 nan 0.000 0.443 110 T N 3.446 118.003 114.554 0.005 0.000 2.743 110 T HA 0.204 4.554 4.350 0.000 0.000 0.293 110 T C 1.316 176.016 174.700 -0.000 0.000 0.945 110 T CA 0.165 62.264 62.100 -0.002 0.000 1.030 110 T CB 1.202 70.066 68.868 -0.008 0.000 0.912 110 T HN 0.965 nan 8.240 nan 0.000 0.483 111 T N 0.697 115.252 114.554 0.001 0.000 2.937 111 T HA 0.474 4.824 4.350 0.000 0.000 0.260 111 T C 0.727 175.432 174.700 0.008 0.000 1.051 111 T CA 0.279 62.385 62.100 0.010 0.000 1.141 111 T CB 0.165 69.043 68.868 0.018 0.000 0.879 111 T HN 0.762 nan 8.240 nan 0.000 0.459 112 A N -0.015 122.801 122.820 -0.006 0.000 2.586 112 A HA 0.670 4.990 4.320 0.000 0.000 0.291 112 A C -1.076 176.488 177.584 -0.034 0.000 1.062 112 A CA -0.859 51.171 52.037 -0.012 0.000 0.666 112 A CB 1.206 20.198 19.000 -0.014 0.000 1.281 112 A HN 0.210 nan 8.150 nan 0.000 0.421 113 S N -0.229 115.448 115.700 -0.037 0.000 2.536 113 S HA 0.588 5.058 4.470 0.000 0.000 0.298 113 S C -0.334 174.210 174.600 -0.094 0.000 1.083 113 S CA -0.586 57.571 58.200 -0.071 0.000 0.995 113 S CB 1.691 64.859 63.200 -0.053 0.000 1.058 113 S HN 0.939 nan 8.310 nan 0.000 0.488 114 V N 3.271 123.076 119.914 -0.182 0.000 2.485 114 V HA 0.123 4.243 4.120 0.000 0.000 0.287 114 V C 0.701 176.707 176.094 -0.146 0.000 1.022 114 V CA 0.111 62.265 62.300 -0.243 0.000 1.067 114 V CB -0.322 31.155 31.823 -0.577 0.000 0.967 114 V HN 0.703 nan 8.190 nan 0.000 0.479 115 R N 5.292 125.759 120.500 -0.056 0.000 3.268 115 R HA 0.275 4.615 4.340 0.000 0.000 0.217 115 R C 0.067 176.398 176.300 0.052 0.000 1.568 115 R CA -0.103 56.005 56.100 0.012 0.000 1.322 115 R CB -0.100 30.232 30.300 0.054 0.000 1.280 115 R HN 0.673 nan 8.270 nan 0.000 0.667 116 L N 1.889 123.146 121.223 0.056 0.000 2.851 116 L HA 0.120 4.460 4.340 0.000 0.000 0.237 116 L C 0.337 177.291 176.870 0.140 0.000 1.257 116 L CA -0.220 54.722 54.840 0.170 0.000 1.061 116 L CB -0.770 41.432 42.059 0.239 0.000 1.372 116 L HN 0.477 nan 8.230 nan 0.000 0.493 117 D N -1.379 119.079 120.400 0.097 0.000 2.553 117 D HA 0.326 4.966 4.640 0.000 0.000 0.249 117 D C 0.671 177.020 176.300 0.082 0.000 1.062 117 D CA -0.356 53.686 54.000 0.071 0.000 1.085 117 D CB 1.975 42.799 40.800 0.041 0.000 1.350 117 D HN -0.068 nan 8.370 nan 0.000 0.575 118 G N -1.049 107.783 108.800 0.054 0.000 2.724 118 G HA2 0.229 4.189 3.960 0.000 0.000 0.205 118 G HA3 0.229 4.189 3.960 0.000 0.000 0.205 118 G C 1.299 176.200 174.900 0.002 0.000 1.112 118 G CA 0.602 45.737 45.100 0.058 0.000 0.793 118 G HN 0.614 nan 8.290 nan 0.000 0.526 119 A N 1.826 124.599 122.820 -0.078 0.000 1.972 119 A HA -0.023 4.297 4.320 0.000 0.000 0.219 119 A C 2.678 180.342 177.584 0.133 0.000 1.169 119 A CA 2.444 54.390 52.037 -0.151 0.000 0.635 119 A CB -0.707 18.255 19.000 -0.064 0.000 0.810 119 A HN 0.738 nan 8.150 nan 0.000 0.446 120 S N 0.360 116.154 115.700 0.156 0.000 2.383 120 S HA -0.158 4.312 4.470 0.000 0.000 0.229 120 S C 1.720 176.473 174.600 0.254 0.000 1.030 120 S CA 1.581 59.914 58.200 0.222 0.000 1.002 120 S CB -0.822 62.454 63.200 0.127 0.000 0.829 120 S HN 0.458 nan 8.310 nan 0.000 0.467 121 L N 0.846 122.195 121.223 0.211 0.000 2.362 121 L HA -0.021 4.319 4.340 0.000 0.000 0.219 121 L C 2.310 179.280 176.870 0.166 0.000 1.134 121 L CA 1.108 56.060 54.840 0.186 0.000 0.807 121 L CB -0.731 41.433 42.059 0.174 0.000 0.927 121 L HN 0.506 nan 8.230 nan 0.000 0.447 122 H N -1.829 117.188 119.070 -0.089 0.000 2.547 122 H HA 0.027 4.583 4.556 0.000 0.000 0.266 122 H C 1.225 176.176 175.328 -0.628 0.000 0.988 122 H CA 0.500 56.342 56.048 -0.344 0.000 1.147 122 H CB 0.396 29.890 29.762 -0.447 0.000 1.365 122 H HN 0.359 nan 8.280 nan 0.000 0.589 123 F N -0.291 119.684 119.950 0.042 0.000 2.667 123 F HA 0.430 4.957 4.527 0.000 0.000 0.288 123 F C 0.852 176.565 175.800 -0.145 0.000 1.086 123 F CA -0.029 57.936 58.000 -0.058 0.000 1.297 123 F CB 1.036 39.985 39.000 -0.085 0.000 1.059 123 F HN -0.039 nan 8.300 nan 0.000 0.624 124 A N 0.476 123.317 122.820 0.036 0.000 2.589 124 A HA 0.623 4.943 4.320 0.000 0.000 0.296 124 A C -2.814 174.789 177.584 0.031 0.000 1.062 124 A CA -1.389 50.597 52.037 -0.086 0.000 0.686 124 A CB 0.724 19.485 19.000 -0.398 0.000 1.282 124 A HN -0.175 nan 8.150 nan 0.000 0.404 125 P HA 0.153 nan 4.420 nan 0.000 0.272 125 P C 0.834 178.212 177.300 0.130 0.000 1.240 125 P CA -0.281 62.868 63.100 0.081 0.000 0.791 125 P CB 0.503 32.247 31.700 0.073 0.000 0.978 126 M N 1.244 120.909 119.600 0.108 0.000 2.202 126 M HA -0.190 4.290 4.480 0.000 0.000 0.262 126 M C 1.379 177.755 176.300 0.126 0.000 1.063 126 M CA 1.961 57.330 55.300 0.115 0.000 1.097 126 M CB -1.251 31.402 32.600 0.089 0.000 1.382 126 M HN 0.275 nan 8.290 nan 0.000 0.413 127 E N -0.764 119.509 120.200 0.121 0.000 2.265 127 E HA -0.091 4.259 4.350 0.000 0.000 0.196 127 E C 0.332 177.006 176.600 0.123 0.000 0.996 127 E CA 0.525 56.987 56.400 0.103 0.000 0.832 127 E CB -0.659 29.093 29.700 0.086 0.000 0.756 127 E HN 0.510 nan 8.360 nan 0.000 0.491 128 F N 2.718 122.689 119.950 0.035 0.000 2.443 128 F HA 0.210 4.737 4.527 -0.000 0.000 0.353 128 F C -2.043 173.774 175.800 0.029 0.000 1.101 128 F CA -3.014 55.006 58.000 0.034 0.000 1.226 128 F CB 0.651 39.677 39.000 0.044 0.000 1.140 128 F HN -0.143 nan 8.300 nan 0.000 0.557 129 P HA 0.168 nan 4.420 nan 0.000 0.281 129 P C -1.243 176.090 177.300 0.056 0.000 1.252 129 P CA -0.403 62.625 63.100 -0.119 0.000 0.778 129 P CB 1.249 32.809 31.700 -0.233 0.000 0.895 130 A N 4.028 126.904 122.820 0.094 0.000 3.026 130 A HA 0.252 4.572 4.320 0.000 0.000 0.272 130 A C 0.297 177.910 177.584 0.049 0.000 1.782 130 A CA -0.293 51.805 52.037 0.102 0.000 1.451 130 A CB -0.976 18.061 19.000 0.062 0.000 1.081 130 A HN 0.471 nan 8.150 nan 0.000 0.611 131 V N 1.778 121.722 119.914 0.051 0.000 2.532 131 V HA 0.701 4.821 4.120 0.000 0.000 0.295 131 V C 0.626 176.748 176.094 0.048 0.000 1.041 131 V CA -0.225 62.091 62.300 0.026 0.000 0.926 131 V CB 1.393 33.210 31.823 -0.011 0.000 0.992 131 V HN 0.900 nan 8.190 nan 0.000 0.457 132 A N 4.241 127.085 122.820 0.040 0.000 2.351 132 A HA 0.388 4.708 4.320 0.000 0.000 0.257 132 A C 0.071 177.696 177.584 0.069 0.000 1.087 132 A CA -0.230 51.834 52.037 0.046 0.000 0.798 132 A CB 0.152 19.169 19.000 0.028 0.000 1.033 132 A HN 1.033 nan 8.150 nan 0.000 0.488 133 D N 0.195 120.639 120.400 0.073 0.000 2.455 133 D HA 0.059 4.699 4.640 0.000 0.000 0.241 133 D C 0.684 177.049 176.300 0.109 0.000 1.138 133 D CA 0.166 54.225 54.000 0.098 0.000 0.877 133 D CB 0.131 40.981 40.800 0.083 0.000 1.187 133 D HN 0.402 nan 8.370 nan 0.000 0.451 134 F N 4.059 124.017 119.950 0.015 0.000 2.171 134 F HA -0.090 4.437 4.527 0.000 0.000 0.300 134 F C 1.968 177.773 175.800 0.009 0.000 1.090 134 F CA 1.613 59.618 58.000 0.009 0.000 1.293 134 F CB -0.217 38.787 39.000 0.005 0.000 1.013 134 F HN 0.474 nan 8.300 nan 0.000 0.486 135 A N -0.406 122.425 122.820 0.019 0.000 1.902 135 A HA -0.191 4.129 4.320 0.000 0.000 0.217 135 A C 2.340 179.847 177.584 -0.128 0.000 1.181 135 A CA 1.730 53.721 52.037 -0.077 0.000 0.623 135 A CB -1.642 17.383 19.000 0.042 0.000 0.818 135 A HN 0.563 nan 8.150 nan 0.000 0.443 136 C N -1.044 118.218 119.300 -0.064 0.000 2.432 136 C HA -0.079 4.381 4.460 0.000 0.000 0.277 136 C C 3.042 177.976 174.990 -0.092 0.000 1.249 136 C CA 1.523 60.508 59.018 -0.054 0.000 1.725 136 C CB -1.554 26.183 27.740 -0.004 0.000 2.028 136 C HN 0.644 nan 8.230 nan 0.000 0.477 137 T N 0.681 115.164 114.554 -0.119 0.000 2.746 137 T HA -0.170 4.180 4.350 0.000 0.000 0.267 137 T C 1.789 176.368 174.700 -0.202 0.000 1.039 137 T CA 2.183 64.203 62.100 -0.134 0.000 1.142 137 T CB -0.569 68.230 68.868 -0.115 0.000 0.866 137 T HN 0.600 nan 8.240 nan 0.000 0.444 138 T N 2.039 116.379 114.554 -0.358 0.000 2.684 138 T HA -0.067 4.283 4.350 0.000 0.000 0.267 138 T C 2.411 176.996 174.700 -0.192 0.000 1.036 138 T CA 1.245 63.130 62.100 -0.359 0.000 1.148 138 T CB -0.602 67.928 68.868 -0.563 0.000 0.863 138 T HN 0.449 nan 8.240 nan 0.000 0.436 139 A N 1.149 123.877 122.820 -0.153 0.000 1.902 139 A HA -0.014 4.306 4.320 0.000 0.000 0.217 139 A C 2.311 179.849 177.584 -0.076 0.000 1.181 139 A CA 1.291 53.272 52.037 -0.094 0.000 0.623 139 A CB -0.863 18.095 19.000 -0.071 0.000 0.818 139 A HN 0.482 nan 8.150 nan 0.000 0.443 140 L N -0.642 120.537 121.223 -0.074 0.000 2.046 140 L HA -0.156 4.184 4.340 0.000 0.000 0.208 140 L C 2.517 179.355 176.870 -0.053 0.000 1.077 140 L CA 1.098 55.906 54.840 -0.053 0.000 0.747 140 L CB -0.580 41.455 42.059 -0.040 0.000 0.896 140 L HN 0.245 nan 8.230 nan 0.000 0.432 141 V N -0.258 119.615 119.914 -0.068 0.000 2.307 141 V HA -0.242 3.878 4.120 0.000 0.000 0.245 141 V C 2.332 178.394 176.094 -0.054 0.000 1.045 141 V CA 1.763 64.028 62.300 -0.058 0.000 1.024 141 V CB -0.508 31.274 31.823 -0.068 0.000 0.651 141 V HN 0.455 nan 8.190 nan 0.000 0.449 142 E N 0.386 120.548 120.200 -0.063 0.000 2.150 142 E HA -0.134 4.216 4.350 0.000 0.000 0.193 142 E C 2.295 178.868 176.600 -0.046 0.000 0.985 142 E CA 1.139 57.508 56.400 -0.052 0.000 0.814 142 E CB -0.279 29.389 29.700 -0.055 0.000 0.752 142 E HN 0.606 nan 8.360 nan 0.000 0.466 143 A N 1.567 124.358 122.820 -0.048 0.000 1.898 143 A HA -0.044 4.276 4.320 0.000 0.000 0.216 143 A C 2.392 179.947 177.584 -0.047 0.000 1.181 143 A CA 1.472 53.481 52.037 -0.047 0.000 0.620 143 A CB -0.472 18.500 19.000 -0.046 0.000 0.819 143 A HN 0.277 nan 8.150 nan 0.000 0.442 144 A N -0.519 122.276 122.820 -0.041 0.000 2.015 144 A HA -0.099 4.221 4.320 0.000 0.000 0.219 144 A C 2.072 179.637 177.584 -0.032 0.000 1.163 144 A CA 1.918 53.935 52.037 -0.033 0.000 0.646 144 A CB -0.336 18.651 19.000 -0.022 0.000 0.806 144 A HN 0.524 nan 8.150 nan 0.000 0.448 145 K N 0.324 120.703 120.400 -0.034 0.000 2.062 145 K HA -0.103 4.217 4.320 0.000 0.000 0.205 145 K C 2.314 178.896 176.600 -0.030 0.000 1.051 145 K CA 1.417 57.686 56.287 -0.030 0.000 0.941 145 K CB -0.158 32.324 32.500 -0.030 0.000 0.719 145 K HN 0.581 nan 8.250 nan 0.000 0.440 146 S N 0.926 116.605 115.700 -0.035 0.000 2.419 146 S HA -0.154 4.316 4.470 0.000 0.000 0.233 146 S C 1.812 176.387 174.600 -0.042 0.000 1.016 146 S CA 1.256 59.435 58.200 -0.036 0.000 0.974 146 S CB -0.654 62.524 63.200 -0.038 0.000 0.786 146 S HN 0.534 nan 8.310 nan 0.000 0.492 147 I N -2.985 117.551 120.570 -0.055 0.000 3.956 147 I HA 0.572 4.742 4.170 0.000 0.000 0.333 147 I C 1.248 177.339 176.117 -0.042 0.000 1.302 147 I CA 0.087 61.342 61.300 -0.075 0.000 1.122 147 I CB -0.277 37.634 38.000 -0.149 0.000 1.013 147 I HN 0.332 nan 8.210 nan 0.000 0.405 148 G N 1.936 110.727 108.800 -0.016 0.000 2.176 148 G HA2 -0.210 3.750 3.960 0.000 0.000 0.252 148 G HA3 -0.210 3.750 3.960 0.000 0.000 0.252 148 G C 0.353 175.287 174.900 0.057 0.000 1.024 148 G CA 0.089 45.197 45.100 0.013 0.000 0.755 148 G HN 0.946 nan 8.290 nan 0.000 0.507 149 A N -0.120 122.745 122.820 0.074 0.000 2.371 149 A HA 0.694 5.014 4.320 0.000 0.000 0.257 149 A C 0.904 178.519 177.584 0.052 0.000 1.089 149 A CA 0.813 52.954 52.037 0.173 0.000 0.794 149 A CB 0.404 19.547 19.000 0.240 0.000 1.029 149 A HN 0.849 nan 8.150 nan 0.000 0.488 150 T N 2.750 117.321 114.554 0.028 0.000 2.799 150 T HA 0.445 4.795 4.350 0.000 0.000 0.296 150 T C 0.037 174.684 174.700 -0.088 0.000 0.947 150 T CA 0.608 62.675 62.100 -0.054 0.000 1.141 150 T CB 0.003 68.856 68.868 -0.026 0.000 0.891 150 T HN 0.653 nan 8.240 nan 0.000 0.533 151 T N 4.128 118.539 114.554 -0.239 0.000 2.912 151 T HA 0.418 4.768 4.350 0.000 0.000 0.299 151 T C -0.956 173.493 174.700 -0.418 0.000 1.052 151 T CA -0.799 61.188 62.100 -0.188 0.000 0.996 151 T CB 1.250 70.069 68.868 -0.082 0.000 1.070 151 T HN 0.575 nan 8.240 nan 0.000 0.465 152 H N 0.501 119.577 119.070 0.010 0.000 2.717 152 H HA 0.637 5.193 4.556 0.000 0.000 0.366 152 H C -1.188 174.141 175.328 0.001 0.000 1.132 152 H CA -0.645 55.407 56.048 0.007 0.000 1.180 152 H CB 2.151 31.919 29.762 0.009 0.000 1.678 152 H HN 0.263 nan 8.280 nan 0.000 0.537 153 V N 1.801 121.777 119.914 0.104 0.000 2.487 153 V HA 0.697 4.817 4.120 0.000 0.000 0.298 153 V C 0.391 176.513 176.094 0.047 0.000 1.028 153 V CA -0.208 62.123 62.300 0.052 0.000 0.860 153 V CB 1.414 33.251 31.823 0.022 0.000 0.991 153 V HN 1.112 nan 8.190 nan 0.000 0.427 154 G N 3.219 112.036 108.800 0.029 0.000 2.360 154 G HA2 0.400 4.360 3.960 0.000 0.000 0.276 154 G HA3 0.400 4.360 3.960 0.000 0.000 0.276 154 G C -1.499 173.398 174.900 -0.005 0.000 1.256 154 G CA -0.408 44.702 45.100 0.016 0.000 0.890 154 G HN 0.497 nan 8.290 nan 0.000 0.486 155 V N 0.787 120.688 119.914 -0.021 0.000 2.607 155 V HA 0.648 4.768 4.120 0.000 0.000 0.289 155 V C 0.322 176.365 176.094 -0.084 0.000 1.053 155 V CA -0.030 62.241 62.300 -0.050 0.000 0.996 155 V CB 1.369 33.160 31.823 -0.052 0.000 0.995 155 V HN 0.785 nan 8.190 nan 0.000 0.476 156 T N 3.412 117.903 114.554 -0.105 0.000 2.885 156 T HA 0.674 5.024 4.350 0.000 0.000 0.285 156 T C -0.155 174.419 174.700 -0.210 0.000 1.019 156 T CA -0.306 61.711 62.100 -0.137 0.000 1.010 156 T CB 1.691 70.512 68.868 -0.079 0.000 1.022 156 T HN 0.904 nan 8.240 nan 0.000 0.466 157 A N 1.957 124.599 122.820 -0.296 0.000 2.274 157 A HA 0.660 4.980 4.320 0.000 0.000 0.309 157 A C 0.222 177.741 177.584 -0.109 0.000 1.226 157 A CA -0.493 51.329 52.037 -0.359 0.000 0.853 157 A CB 0.546 19.147 19.000 -0.665 0.000 1.146 157 A HN 0.626 nan 8.150 nan 0.000 0.518 158 S N 1.865 117.515 115.700 -0.085 0.000 2.566 158 S HA 0.542 5.012 4.470 0.000 0.000 0.324 158 S C -0.216 174.389 174.600 0.007 0.000 1.081 158 S CA -0.344 57.847 58.200 -0.015 0.000 1.105 158 S CB 0.525 63.711 63.200 -0.025 0.000 0.981 158 S HN 0.976 nan 8.310 nan 0.000 0.464 159 S N 3.145 118.852 115.700 0.012 0.000 2.509 159 S HA 0.374 4.844 4.470 0.000 0.000 0.297 159 S C 0.363 174.943 174.600 -0.034 0.000 1.118 159 S CA -0.599 57.584 58.200 -0.028 0.000 1.074 159 S CB 1.162 64.281 63.200 -0.135 0.000 1.038 159 S HN 0.719 nan 8.310 nan 0.000 0.498 160 D N 1.870 122.254 120.400 -0.025 0.000 2.363 160 D HA 0.116 4.756 4.640 0.000 0.000 0.220 160 D C 0.683 176.965 176.300 -0.030 0.000 0.994 160 D CA 0.776 54.769 54.000 -0.013 0.000 0.890 160 D CB 0.202 41.013 40.800 0.017 0.000 0.906 160 D HN 0.710 nan 8.370 nan 0.000 0.530 161 T N -4.126 110.376 114.554 -0.087 0.000 2.906 161 T HA 0.304 4.654 4.350 0.000 0.000 0.295 161 T C 0.419 175.057 174.700 -0.103 0.000 1.075 161 T CA -0.880 61.182 62.100 -0.063 0.000 1.005 161 T CB 1.176 69.996 68.868 -0.080 0.000 1.136 161 T HN -0.112 nan 8.240 nan 0.000 0.498 162 F N -0.121 119.693 119.950 -0.227 0.000 2.473 162 F HA 0.227 4.754 4.527 0.000 0.000 0.294 162 F C 0.965 176.429 175.800 -0.561 0.000 1.103 162 F CA 0.579 58.332 58.000 -0.412 0.000 1.442 162 F CB 0.045 38.752 39.000 -0.488 0.000 1.097 162 F HN 0.681 nan 8.300 nan 0.000 0.547 163 Y N 0.770 121.009 120.300 -0.101 0.000 2.414 163 Y HA 0.141 4.691 4.550 -0.000 0.000 0.248 163 Y C -0.491 175.221 175.900 -0.313 0.000 1.054 163 Y CA 0.370 58.363 58.100 -0.178 0.000 1.156 163 Y CB -1.844 36.602 38.460 -0.023 0.000 1.051 163 Y HN -0.238 nan 8.280 nan 0.000 0.485 164 P HA -0.096 nan 4.420 nan 0.000 0.218 164 P C 1.401 178.410 177.300 -0.485 0.000 1.149 164 P CA 2.155 65.110 63.100 -0.242 0.000 0.817 164 P CB -0.205 31.421 31.700 -0.124 0.000 0.785 165 G N -0.018 108.371 108.800 -0.684 0.000 2.534 165 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 165 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 165 G C 1.321 175.751 174.900 -0.783 0.000 1.128 165 G CA 0.226 44.616 45.100 -1.184 0.000 0.784 165 G HN 0.373 nan 8.290 nan 0.000 0.542 166 Q N -0.416 118.923 119.800 -0.767 0.000 2.188 166 Q HA 0.206 4.546 4.340 0.000 0.000 0.212 166 Q C -0.032 175.585 176.000 -0.639 0.000 0.846 166 Q CA -0.287 54.806 55.803 -1.184 0.000 0.989 166 Q CB 0.462 28.396 28.738 -1.340 0.000 1.114 166 Q HN 0.580 nan 8.270 nan 0.000 0.488 167 E N 1.851 121.817 120.200 -0.390 0.000 2.199 167 E HA -0.238 4.112 4.350 0.000 0.000 0.208 167 E C -0.916 175.485 176.600 -0.331 0.000 1.310 167 E CA 0.148 56.373 56.400 -0.292 0.000 0.709 167 E CB -0.324 29.360 29.700 -0.028 0.000 1.127 167 E HN 0.341 nan 8.360 nan 0.000 0.354 168 R N 0.248 120.539 120.500 -0.349 0.000 2.308 168 R HA 0.179 4.519 4.340 0.000 0.000 0.305 168 R C 0.267 176.432 176.300 -0.226 0.000 1.053 168 R CA -0.126 55.864 56.100 -0.184 0.000 0.957 168 R CB 0.487 30.731 30.300 -0.094 0.000 1.022 168 R HN 0.241 nan 8.270 nan 0.000 0.461 169 Y N -0.523 119.804 120.300 0.045 0.000 2.442 169 Y HA 0.035 4.585 4.550 -0.000 0.000 0.250 169 Y C 0.773 176.696 175.900 0.039 0.000 1.113 169 Y CA -0.116 58.007 58.100 0.037 0.000 1.273 169 Y CB 0.594 39.066 38.460 0.020 0.000 1.138 169 Y HN 0.482 nan 8.280 nan 0.000 0.522 170 D N 1.719 122.227 120.400 0.180 0.000 2.688 170 D HA 0.075 4.715 4.640 0.000 0.000 0.228 170 D C 0.049 176.401 176.300 0.087 0.000 1.116 170 D CA 0.319 54.397 54.000 0.129 0.000 1.023 170 D CB -0.217 40.661 40.800 0.130 0.000 1.100 170 D HN 0.277 nan 8.370 nan 0.000 0.487 171 T N -2.523 112.056 114.554 0.041 0.000 2.831 171 T HA 0.170 4.520 4.350 0.000 0.000 0.287 171 T C 1.071 175.774 174.700 0.005 0.000 1.070 171 T CA -0.820 61.255 62.100 -0.041 0.000 1.010 171 T CB 0.550 69.369 68.868 -0.081 0.000 1.264 171 T HN 0.119 nan 8.240 nan 0.000 0.532 172 Y N 1.377 121.607 120.300 -0.116 0.000 2.114 172 Y HA -0.172 4.378 4.550 0.000 0.000 0.282 172 Y C 2.786 178.665 175.900 -0.035 0.000 1.165 172 Y CA 2.761 60.818 58.100 -0.071 0.000 1.148 172 Y CB -0.255 38.154 38.460 -0.085 0.000 0.972 172 Y HN 0.753 nan 8.280 nan 0.000 0.504 173 S N -1.147 114.475 115.700 -0.131 0.000 2.439 173 S HA 0.149 4.619 4.470 0.000 0.000 0.224 173 S C 1.877 176.425 174.600 -0.087 0.000 1.029 173 S CA 0.660 58.754 58.200 -0.177 0.000 0.946 173 S CB -0.350 62.834 63.200 -0.026 0.000 0.797 173 S HN 0.973 nan 8.310 nan 0.000 0.504 174 G N 1.648 110.441 108.800 -0.012 0.000 2.168 174 G HA2 -0.341 3.619 3.960 0.000 0.000 0.263 174 G HA3 -0.341 3.619 3.960 0.000 0.000 0.263 174 G C 0.077 175.081 174.900 0.173 0.000 0.977 174 G CA 0.544 45.691 45.100 0.078 0.000 0.659 174 G HN 0.903 nan 8.290 nan 0.000 0.533 175 R N -0.596 119.966 120.500 0.102 0.000 2.668 175 R HA 0.719 5.059 4.340 0.000 0.000 0.279 175 R C -0.964 175.374 176.300 0.064 0.000 0.976 175 R CA -0.622 55.554 56.100 0.127 0.000 0.978 175 R CB 1.813 32.156 30.300 0.071 0.000 1.133 175 R HN 0.176 nan 8.270 nan 0.000 0.484 176 V N 4.013 123.984 119.914 0.095 0.000 2.577 176 V HA 0.230 4.350 4.120 0.000 0.000 0.303 176 V C -0.039 176.120 176.094 0.107 0.000 1.042 176 V CA -0.936 61.374 62.300 0.017 0.000 0.872 176 V CB 1.650 33.386 31.823 -0.145 0.000 0.998 176 V HN 0.701 nan 8.190 nan 0.000 0.423 177 V N 5.709 125.699 119.914 0.127 0.000 3.032 177 V HA 0.048 4.168 4.120 0.000 0.000 0.307 177 V C 1.886 178.047 176.094 0.112 0.000 1.097 177 V CA 0.856 63.232 62.300 0.127 0.000 1.191 177 V CB 0.922 32.836 31.823 0.151 0.000 0.964 177 V HN 0.985 nan 8.190 nan 0.000 0.494 178 R N 3.440 123.976 120.500 0.060 0.000 2.134 178 R HA -0.235 4.105 4.340 0.000 0.000 0.248 178 R C 2.295 178.578 176.300 -0.029 0.000 1.143 178 R CA 2.600 58.713 56.100 0.022 0.000 0.957 178 R CB -0.381 29.921 30.300 0.002 0.000 0.867 178 R HN 0.830 nan 8.270 nan 0.000 0.441 179 R N -0.703 119.739 120.500 -0.097 0.000 2.127 179 R HA -0.156 4.184 4.340 0.000 0.000 0.238 179 R C 1.314 177.349 176.300 -0.441 0.000 1.134 179 R CA 1.903 57.814 56.100 -0.314 0.000 0.975 179 R CB -0.147 29.862 30.300 -0.484 0.000 0.865 179 R HN 0.327 nan 8.270 nan 0.000 0.447 180 F N 0.304 120.271 119.950 0.028 0.000 2.721 180 F HA 0.264 4.791 4.527 0.000 0.000 0.301 180 F C 0.402 176.207 175.800 0.008 0.000 1.096 180 F CA -0.382 57.633 58.000 0.025 0.000 1.308 180 F CB 0.425 39.441 39.000 0.027 0.000 1.086 180 F HN -0.295 nan 8.300 nan 0.000 0.587 181 K N 0.960 121.449 120.400 0.149 0.000 2.453 181 K HA 0.189 4.509 4.320 0.000 0.000 0.280 181 K C 1.167 177.809 176.600 0.070 0.000 1.045 181 K CA 0.910 57.284 56.287 0.145 0.000 1.059 181 K CB 0.095 32.667 32.500 0.121 0.000 0.901 181 K HN 0.388 nan 8.250 nan 0.000 0.475 182 G N 1.902 110.758 108.800 0.093 0.000 2.184 182 G HA2 -0.356 3.604 3.960 0.000 0.000 0.264 182 G HA3 -0.356 3.604 3.960 0.000 0.000 0.264 182 G C 0.974 175.826 174.900 -0.081 0.000 0.975 182 G CA 0.824 45.930 45.100 0.010 0.000 0.642 182 G HN 0.687 nan 8.290 nan 0.000 0.536 183 S N -0.522 115.139 115.700 -0.065 0.000 2.383 183 S HA -0.008 4.462 4.470 0.000 0.000 0.227 183 S C 2.292 176.653 174.600 -0.398 0.000 1.026 183 S CA 1.730 59.749 58.200 -0.302 0.000 0.981 183 S CB -0.300 62.885 63.200 -0.025 0.000 0.818 183 S HN 0.859 nan 8.310 nan 0.000 0.472 184 M N 2.362 121.973 119.600 0.017 0.000 2.117 184 M HA -0.198 4.282 4.480 0.000 0.000 0.262 184 M C 2.094 178.405 176.300 0.019 0.000 1.065 184 M CA 2.325 57.725 55.300 0.167 0.000 1.114 184 M CB -0.400 32.366 32.600 0.278 0.000 1.361 184 M HN 0.504 nan 8.290 nan 0.000 0.408 185 E N -0.088 120.096 120.200 -0.026 0.000 2.110 185 E HA -0.248 4.102 4.350 0.000 0.000 0.193 185 E C 1.783 178.330 176.600 -0.089 0.000 0.988 185 E CA 1.817 58.194 56.400 -0.038 0.000 0.804 185 E CB -0.688 28.994 29.700 -0.031 0.000 0.745 185 E HN 0.740 nan 8.360 nan 0.000 0.458 186 E N 0.296 120.364 120.200 -0.219 0.000 2.047 186 E HA -0.154 4.196 4.350 0.000 0.000 0.191 186 E C 1.615 178.128 176.600 -0.146 0.000 0.987 186 E CA 1.436 57.669 56.400 -0.278 0.000 0.799 186 E CB -0.231 29.166 29.700 -0.504 0.000 0.752 186 E HN 0.507 nan 8.360 nan 0.000 0.449 187 W N 0.965 122.265 121.300 -0.001 0.000 2.363 187 W HA -0.155 4.505 4.660 0.000 0.000 0.296 187 W C 2.588 179.068 176.519 -0.065 0.000 1.212 187 W CA 0.506 57.823 57.345 -0.045 0.000 1.260 187 W CB -0.183 29.212 29.460 -0.109 0.000 1.131 187 W HN 0.243 nan 8.180 nan 0.000 0.530 188 Q N 0.957 120.835 119.800 0.129 0.000 2.084 188 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 188 Q C 2.369 178.393 176.000 0.040 0.000 0.978 188 Q CA 1.948 57.782 55.803 0.052 0.000 0.844 188 Q CB -0.371 28.378 28.738 0.019 0.000 0.898 188 Q HN 0.251 nan 8.270 nan 0.000 0.426 189 A N 0.336 123.175 122.820 0.031 0.000 2.015 189 A HA -0.091 4.229 4.320 0.000 0.000 0.219 189 A C 1.804 179.413 177.584 0.042 0.000 1.163 189 A CA 1.128 53.179 52.037 0.023 0.000 0.646 189 A CB -0.307 18.694 19.000 0.002 0.000 0.806 189 A HN 0.455 nan 8.150 nan 0.000 0.448 190 M N -1.184 118.463 119.600 0.078 0.000 2.561 190 M HA 0.184 4.664 4.480 0.000 0.000 0.238 190 M C 1.283 177.628 176.300 0.074 0.000 1.131 190 M CA 0.718 56.075 55.300 0.094 0.000 1.046 190 M CB 0.253 32.955 32.600 0.170 0.000 1.532 190 M HN 0.590 nan 8.290 nan 0.000 0.497 191 G N 0.656 109.490 108.800 0.056 0.000 2.159 191 G HA2 -0.205 3.755 3.960 0.000 0.000 0.256 191 G HA3 -0.205 3.755 3.960 0.000 0.000 0.256 191 G C 0.090 174.997 174.900 0.012 0.000 0.977 191 G CA -0.213 44.906 45.100 0.031 0.000 0.652 191 G HN 0.315 nan 8.290 nan 0.000 0.531 192 V N 1.658 121.584 119.914 0.019 0.000 2.673 192 V HA 0.205 4.325 4.120 0.000 0.000 0.303 192 V C 1.857 177.902 176.094 -0.081 0.000 1.046 192 V CA 1.090 63.362 62.300 -0.046 0.000 1.126 192 V CB 1.274 33.053 31.823 -0.073 0.000 0.934 192 V HN 0.392 nan 8.190 nan 0.000 0.487 193 M N 3.121 122.661 119.600 -0.101 0.000 2.287 193 M HA 0.112 4.592 4.480 0.000 0.000 0.266 193 M C 0.554 176.772 176.300 -0.136 0.000 1.079 193 M CA 0.939 56.176 55.300 -0.104 0.000 1.146 193 M CB 0.029 32.585 32.600 -0.074 0.000 1.374 193 M HN 0.964 nan 8.290 nan 0.000 0.435 194 N N -1.748 116.844 118.700 -0.180 0.000 3.127 194 N HA 0.136 4.876 4.740 0.000 0.000 0.239 194 N C -2.029 173.343 175.510 -0.230 0.000 1.407 194 N CA -0.653 52.299 53.050 -0.164 0.000 0.891 194 N CB 1.063 39.507 38.487 -0.071 0.000 1.447 194 N HN -0.117 nan 8.380 nan 0.000 0.507 195 Y N -0.093 120.163 120.300 -0.072 0.000 2.387 195 Y HA 0.521 5.071 4.550 -0.000 0.000 0.336 195 Y C 0.414 176.267 175.900 -0.077 0.000 1.067 195 Y CA -0.053 57.989 58.100 -0.096 0.000 1.114 195 Y CB 1.562 39.949 38.460 -0.122 0.000 1.208 195 Y HN 0.821 nan 8.280 nan 0.000 0.458 196 E N -0.158 120.110 120.200 0.113 0.000 2.368 196 E HA 0.492 4.842 4.350 0.000 0.000 0.257 196 E C -1.035 175.589 176.600 0.041 0.000 1.022 196 E CA -0.706 55.732 56.400 0.063 0.000 0.886 196 E CB 1.065 30.790 29.700 0.041 0.000 1.740 196 E HN 0.446 nan 8.360 nan 0.000 0.456 197 M N -0.608 119.010 119.600 0.031 0.000 2.289 197 M HA 0.323 4.803 4.480 0.000 0.000 0.335 197 M C -0.051 176.254 176.300 0.009 0.000 0.961 197 M CA 0.223 55.534 55.300 0.018 0.000 1.018 197 M CB 0.679 33.295 32.600 0.028 0.000 1.678 197 M HN 0.496 nan 8.290 nan 0.000 0.589 198 E N -0.489 119.715 120.200 0.006 0.000 2.508 198 E HA 0.069 4.419 4.350 0.000 0.000 0.217 198 E C 1.836 178.426 176.600 -0.015 0.000 0.896 198 E CA 0.564 56.962 56.400 -0.004 0.000 1.118 198 E CB 0.388 30.089 29.700 0.001 0.000 1.133 198 E HN 0.311 nan 8.360 nan 0.000 0.526 199 S N 0.661 116.354 115.700 -0.012 0.000 2.387 199 S HA -0.026 4.444 4.470 0.000 0.000 0.226 199 S C 2.211 176.797 174.600 -0.023 0.000 1.026 199 S CA 0.813 59.002 58.200 -0.018 0.000 0.972 199 S CB -0.196 62.996 63.200 -0.013 0.000 0.814 199 S HN 0.213 nan 8.310 nan 0.000 0.477 200 A N 1.833 124.644 122.820 -0.016 0.000 1.902 200 A HA -0.040 4.280 4.320 0.000 0.000 0.217 200 A C 2.429 180.008 177.584 -0.008 0.000 1.181 200 A CA 2.162 54.197 52.037 -0.004 0.000 0.623 200 A CB -1.684 17.319 19.000 0.005 0.000 0.818 200 A HN 0.564 nan 8.150 nan 0.000 0.443 201 T N 0.010 114.551 114.554 -0.021 0.000 2.701 201 T HA -0.121 4.229 4.350 0.000 0.000 0.263 201 T C 1.883 176.494 174.700 -0.148 0.000 1.040 201 T CA 1.498 63.567 62.100 -0.052 0.000 1.147 201 T CB -0.439 68.409 68.868 -0.033 0.000 0.865 201 T HN 0.364 nan 8.240 nan 0.000 0.426 202 L N 1.052 122.195 121.223 -0.132 0.000 1.989 202 L HA -0.044 4.296 4.340 0.000 0.000 0.211 202 L C 2.200 178.971 176.870 -0.165 0.000 1.071 202 L CA 1.753 56.482 54.840 -0.185 0.000 0.749 202 L CB -0.684 41.302 42.059 -0.122 0.000 0.890 202 L HN 0.246 nan 8.230 nan 0.000 0.431 203 L N -1.273 119.902 121.223 -0.079 0.000 2.056 203 L HA -0.175 4.165 4.340 0.000 0.000 0.207 203 L C 2.379 179.245 176.870 -0.005 0.000 1.078 203 L CA 1.660 56.484 54.840 -0.027 0.000 0.749 203 L CB -1.100 40.965 42.059 0.009 0.000 0.901 203 L HN 0.324 nan 8.230 nan 0.000 0.433 204 T N 0.641 115.187 114.554 -0.012 0.000 2.708 204 T HA -0.218 4.132 4.350 0.000 0.000 0.266 204 T C 1.852 176.458 174.700 -0.157 0.000 1.037 204 T CA 1.929 64.038 62.100 0.015 0.000 1.146 204 T CB -0.244 68.655 68.868 0.052 0.000 0.865 204 T HN 0.442 nan 8.240 nan 0.000 0.435 205 M N 0.166 119.539 119.600 -0.379 0.000 2.296 205 M HA 0.014 4.494 4.480 0.000 0.000 0.265 205 M C 2.211 178.268 176.300 -0.405 0.000 1.064 205 M CA 1.387 56.249 55.300 -0.729 0.000 1.109 205 M CB -1.050 30.655 32.600 -1.492 0.000 1.396 205 M HN 0.176 nan 8.290 nan 0.000 0.430 206 C N 1.407 120.547 119.300 -0.266 0.000 2.500 206 C HA 0.173 4.633 4.460 0.000 0.000 0.279 206 C C 3.276 178.254 174.990 -0.020 0.000 1.288 206 C CA 1.008 59.947 59.018 -0.132 0.000 1.710 206 C CB -1.104 26.587 27.740 -0.083 0.000 2.052 206 C HN 0.757 nan 8.230 nan 0.000 0.488 207 A N 1.004 123.848 122.820 0.041 0.000 2.070 207 A HA -0.118 4.202 4.320 0.000 0.000 0.220 207 A C 2.108 179.797 177.584 0.176 0.000 1.159 207 A CA 2.058 54.191 52.037 0.160 0.000 0.656 207 A CB -0.561 18.610 19.000 0.285 0.000 0.800 207 A HN 0.717 nan 8.150 nan 0.000 0.453 208 S N -1.928 113.762 115.700 -0.016 0.000 2.577 208 S HA 0.192 4.662 4.470 0.000 0.000 0.219 208 S C 0.839 175.405 174.600 -0.057 0.000 0.962 208 S CA 0.136 58.242 58.200 -0.158 0.000 0.921 208 S CB 0.091 62.957 63.200 -0.557 0.000 0.789 208 S HN 0.626 nan 8.310 nan 0.000 0.497 209 Q N 0.324 120.114 119.800 -0.018 0.000 2.057 209 Q HA 0.338 4.678 4.340 0.000 0.000 0.216 209 Q C 0.569 176.588 176.000 0.033 0.000 0.788 209 Q CA 0.031 55.838 55.803 0.007 0.000 1.053 209 Q CB 1.094 29.827 28.738 -0.007 0.000 1.210 209 Q HN 0.626 nan 8.270 nan 0.000 0.455 210 G N 1.549 110.378 108.800 0.049 0.000 2.176 210 G HA2 -0.268 3.692 3.960 0.000 0.000 0.252 210 G HA3 -0.268 3.692 3.960 0.000 0.000 0.252 210 G C -0.181 174.762 174.900 0.071 0.000 1.024 210 G CA 0.210 45.346 45.100 0.060 0.000 0.755 210 G HN 0.253 nan 8.290 nan 0.000 0.507 211 L N -0.617 120.654 121.223 0.080 0.000 2.334 211 L HA 0.664 5.004 4.340 0.000 0.000 0.273 211 L C 0.866 177.814 176.870 0.131 0.000 1.013 211 L CA -1.180 53.738 54.840 0.130 0.000 0.816 211 L CB 1.530 43.696 42.059 0.178 0.000 1.278 211 L HN 0.066 nan 8.230 nan 0.000 0.431 212 R N 1.755 122.344 120.500 0.148 0.000 2.297 212 R HA 0.781 5.121 4.340 0.000 0.000 0.308 212 R C -0.730 175.672 176.300 0.169 0.000 1.029 212 R CA -0.519 55.654 56.100 0.123 0.000 0.929 212 R CB 1.616 31.965 30.300 0.081 0.000 1.046 212 R HN 0.702 nan 8.270 nan 0.000 0.461 213 A N 1.422 124.316 122.820 0.123 0.000 2.449 213 A HA 0.791 5.111 4.320 0.000 0.000 0.302 213 A C -0.714 176.912 177.584 0.070 0.000 1.048 213 A CA -0.650 51.460 52.037 0.123 0.000 0.708 213 A CB 2.176 21.224 19.000 0.080 0.000 1.274 213 A HN 0.763 nan 8.150 nan 0.000 0.410 214 G N -0.275 108.563 108.800 0.063 0.000 2.605 214 G HA2 0.692 4.652 3.960 0.000 0.000 0.296 214 G HA3 0.692 4.652 3.960 0.000 0.000 0.296 214 G C -1.146 173.772 174.900 0.030 0.000 1.304 214 G CA -0.581 44.537 45.100 0.031 0.000 0.941 214 G HN 1.173 nan 8.290 nan 0.000 0.475 215 M N 1.565 121.175 119.600 0.016 0.000 2.224 215 M HA 0.681 5.161 4.480 0.000 0.000 0.281 215 M C -1.818 174.489 176.300 0.011 0.000 1.025 215 M CA -0.847 54.462 55.300 0.015 0.000 0.954 215 M CB 1.833 34.438 32.600 0.009 0.000 1.639 215 M HN 0.745 nan 8.290 nan 0.000 0.461 216 V N 4.174 124.097 119.914 0.015 0.000 2.925 216 V HA 1.053 5.173 4.120 0.000 0.000 0.311 216 V C -1.686 174.422 176.094 0.022 0.000 1.104 216 V CA 0.165 62.475 62.300 0.017 0.000 0.954 216 V CB 1.963 33.794 31.823 0.013 0.000 1.022 216 V HN 1.247 nan 8.190 nan 0.000 0.427 217 A N 3.680 126.516 122.820 0.027 0.000 2.549 217 A HA 0.914 5.234 4.320 0.000 0.000 0.297 217 A C -0.246 177.361 177.584 0.038 0.000 1.061 217 A CA -0.158 51.897 52.037 0.030 0.000 0.690 217 A CB 1.838 20.853 19.000 0.026 0.000 1.287 217 A HN 1.654 nan 8.150 nan 0.000 0.402 218 G N 0.052 108.874 108.800 0.037 0.000 2.348 218 G HA2 0.527 4.487 3.960 0.000 0.000 0.312 218 G HA3 0.527 4.487 3.960 0.000 0.000 0.312 218 G C -0.483 174.438 174.900 0.034 0.000 1.126 218 G CA -0.359 44.765 45.100 0.040 0.000 0.865 218 G HN 0.894 nan 8.290 nan 0.000 0.474 219 V N 3.251 123.184 119.914 0.033 0.000 2.508 219 V HA 0.120 4.240 4.120 0.000 0.000 0.281 219 V C 1.333 177.440 176.094 0.023 0.000 1.041 219 V CA 0.133 62.448 62.300 0.025 0.000 1.016 219 V CB 0.922 32.756 31.823 0.018 0.000 0.984 219 V HN 0.769 nan 8.190 nan 0.000 0.478 220 I N 3.301 123.888 120.570 0.027 0.000 4.181 220 I HA 0.539 4.709 4.170 0.000 0.000 0.331 220 I C 0.189 176.324 176.117 0.030 0.000 1.312 220 I CA 0.288 61.605 61.300 0.028 0.000 1.146 220 I CB 1.120 39.141 38.000 0.035 0.000 1.074 220 I HN 0.418 nan 8.210 nan 0.000 0.402 221 V N 1.410 121.341 119.914 0.027 0.000 3.077 221 V HA 0.440 4.560 4.120 0.000 0.000 0.299 221 V C -1.807 174.295 176.094 0.013 0.000 1.276 221 V CA -0.602 61.712 62.300 0.023 0.000 0.993 221 V CB 2.288 34.130 31.823 0.031 0.000 1.076 221 V HN 0.348 nan 8.190 nan 0.000 0.434 222 N N 4.909 123.614 118.700 0.008 0.000 2.444 222 N HA 0.392 5.132 4.740 0.000 0.000 0.262 222 N C 0.554 176.067 175.510 0.005 0.000 0.974 222 N CA -0.539 52.510 53.050 -0.002 0.000 0.933 222 N CB 1.626 40.105 38.487 -0.012 0.000 1.137 222 N HN 0.608 nan 8.380 nan 0.000 0.498 223 R N 1.052 121.561 120.500 0.014 0.000 2.276 223 R HA -0.019 4.321 4.340 0.000 0.000 0.203 223 R C 1.423 177.740 176.300 0.028 0.000 1.017 223 R CA 0.708 56.827 56.100 0.032 0.000 1.010 223 R CB -0.701 29.646 30.300 0.079 0.000 0.900 223 R HN 0.691 nan 8.270 nan 0.000 0.469 224 T N -2.758 111.799 114.554 0.005 0.000 3.113 224 T HA -0.025 4.325 4.350 0.000 0.000 0.263 224 T C 1.479 176.176 174.700 -0.004 0.000 1.143 224 T CA 0.843 62.940 62.100 -0.006 0.000 1.090 224 T CB 0.203 69.047 68.868 -0.041 0.000 0.922 224 T HN 0.227 nan 8.240 nan 0.000 0.521 225 Q N 0.147 119.949 119.800 0.003 0.000 2.534 225 Q HA 0.268 4.608 4.340 0.000 0.000 0.252 225 Q C 0.552 176.562 176.000 0.016 0.000 0.850 225 Q CA -0.044 55.762 55.803 0.005 0.000 0.974 225 Q CB 0.699 29.438 28.738 0.002 0.000 1.205 225 Q HN 0.779 nan 8.270 nan 0.000 0.593 226 Q N -1.096 118.716 119.800 0.020 0.000 2.522 226 Q HA 0.323 4.663 4.340 0.000 0.000 0.285 226 Q C -0.543 175.473 176.000 0.027 0.000 0.982 226 Q CA -0.538 55.282 55.803 0.028 0.000 0.805 226 Q CB 1.029 29.784 28.738 0.030 0.000 1.457 226 Q HN -0.057 nan 8.270 nan 0.000 0.394 227 E N 0.374 120.595 120.200 0.035 0.000 2.170 227 E HA 0.116 4.466 4.350 0.000 0.000 0.191 227 E C 0.330 176.941 176.600 0.019 0.000 0.981 227 E CA 0.750 57.159 56.400 0.014 0.000 0.830 227 E CB 0.463 30.191 29.700 0.045 0.000 0.775 227 E HN 0.408 nan 8.360 nan 0.000 0.470 228 I N 1.436 122.043 120.570 0.063 0.000 2.582 228 I HA 0.300 4.470 4.170 0.000 0.000 0.292 228 I C -2.539 173.620 176.117 0.070 0.000 1.066 228 I CA -2.821 58.536 61.300 0.096 0.000 1.053 228 I CB 1.486 39.566 38.000 0.133 0.000 1.241 228 I HN -0.269 nan 8.210 nan 0.000 0.421 229 P HA 0.215 nan 4.420 nan 0.000 0.270 229 P C 0.413 177.739 177.300 0.043 0.000 1.223 229 P CA -0.186 62.943 63.100 0.048 0.000 0.785 229 P CB 0.764 32.490 31.700 0.045 0.000 0.923 230 N N 0.743 119.462 118.700 0.032 0.000 2.188 230 N HA 0.065 4.805 4.740 0.000 0.000 0.184 230 N C 0.694 176.218 175.510 0.024 0.000 1.018 230 N CA 1.463 54.529 53.050 0.027 0.000 0.858 230 N CB -0.543 37.956 38.487 0.021 0.000 0.989 230 N HN 0.621 nan 8.380 nan 0.000 0.426 240 H N 2.193 121.260 119.070 -0.005 0.000 2.321 240 H HA 0.279 4.835 4.556 0.000 0.000 0.300 240 H C 2.241 177.565 175.328 -0.006 0.000 1.087 240 H CA 2.093 58.138 56.048 -0.006 0.000 1.319 240 H CB -0.465 29.296 29.762 -0.002 0.000 1.379 240 H HN 0.452 nan 8.280 nan 0.000 0.501 241 A N 0.014 122.906 122.820 0.121 0.000 1.940 241 A HA -0.160 4.160 4.320 0.000 0.000 0.219 241 A C 2.663 180.260 177.584 0.021 0.000 1.176 241 A CA 1.844 53.915 52.037 0.057 0.000 0.631 241 A CB -0.886 18.145 19.000 0.052 0.000 0.814 241 A HN 0.270 nan 8.150 nan 0.000 0.446 242 V N 0.047 119.972 119.914 0.018 0.000 2.307 242 V HA -0.252 3.868 4.120 0.000 0.000 0.245 242 V C 2.426 178.505 176.094 -0.024 0.000 1.045 242 V CA 2.237 64.534 62.300 -0.005 0.000 1.024 242 V CB -0.647 31.171 31.823 -0.009 0.000 0.651 242 V HN 0.542 nan 8.190 nan 0.000 0.449 243 K N -0.171 120.205 120.400 -0.040 0.000 2.063 243 K HA -0.173 4.147 4.320 0.000 0.000 0.208 243 K C 2.058 178.619 176.600 -0.065 0.000 1.048 243 K CA 1.760 58.005 56.287 -0.070 0.000 0.928 243 K CB -0.377 32.045 32.500 -0.129 0.000 0.713 243 K HN 0.394 nan 8.250 nan 0.000 0.442 244 I N 0.364 120.900 120.570 -0.058 0.000 2.179 244 I HA -0.261 3.909 4.170 0.000 0.000 0.242 244 I C 2.388 178.486 176.117 -0.032 0.000 1.088 244 I CA 0.889 62.162 61.300 -0.045 0.000 1.357 244 I CB -0.221 37.762 38.000 -0.028 0.000 1.051 244 I HN -0.016 nan 8.210 nan 0.000 0.409 245 V N 0.302 120.204 119.914 -0.021 0.000 2.515 245 V HA -0.199 3.921 4.120 0.000 0.000 0.250 245 V C 2.321 178.403 176.094 -0.021 0.000 1.058 245 V CA 1.582 63.873 62.300 -0.015 0.000 1.064 245 V CB 0.159 31.980 31.823 -0.004 0.000 0.675 245 V HN 0.213 nan 8.190 nan 0.000 0.461 246 V N 0.056 119.954 119.914 -0.026 0.000 2.358 246 V HA -0.196 3.924 4.120 0.000 0.000 0.246 246 V C 2.480 178.555 176.094 -0.030 0.000 1.047 246 V CA 2.225 64.509 62.300 -0.028 0.000 1.035 246 V CB -0.601 31.203 31.823 -0.032 0.000 0.658 246 V HN 0.699 nan 8.190 nan 0.000 0.452 247 E N 0.993 121.171 120.200 -0.037 0.000 2.110 247 E HA -0.179 4.171 4.350 0.000 0.000 0.193 247 E C 2.067 178.646 176.600 -0.035 0.000 0.988 247 E CA 1.688 58.066 56.400 -0.038 0.000 0.804 247 E CB -0.433 29.239 29.700 -0.046 0.000 0.745 247 E HN 0.506 nan 8.360 nan 0.000 0.458 248 A N 0.810 123.609 122.820 -0.035 0.000 1.930 248 A HA -0.004 4.316 4.320 0.000 0.000 0.217 248 A C 2.457 180.022 177.584 -0.032 0.000 1.175 248 A CA 1.860 53.875 52.037 -0.036 0.000 0.627 248 A CB -1.019 17.960 19.000 -0.035 0.000 0.815 248 A HN 0.409 nan 8.150 nan 0.000 0.443 249 A N -0.272 122.531 122.820 -0.028 0.000 1.908 249 A HA -0.222 4.098 4.320 0.000 0.000 0.218 249 A C 2.247 179.814 177.584 -0.028 0.000 1.181 249 A CA 1.798 53.818 52.037 -0.028 0.000 0.627 249 A CB -0.557 18.427 19.000 -0.026 0.000 0.818 249 A HN 0.534 nan 8.150 nan 0.000 0.445 250 R N -0.512 119.972 120.500 -0.027 0.000 2.103 250 R HA -0.155 4.185 4.340 0.000 0.000 0.242 250 R C 2.295 178.581 176.300 -0.024 0.000 1.142 250 R CA 1.851 57.937 56.100 -0.024 0.000 0.960 250 R CB -0.201 30.085 30.300 -0.024 0.000 0.858 250 R HN 0.554 nan 8.270 nan 0.000 0.439 251 R N -0.258 120.226 120.500 -0.027 0.000 2.235 251 R HA -0.012 4.328 4.340 0.000 0.000 0.213 251 R C 1.631 177.916 176.300 -0.024 0.000 1.059 251 R CA 0.673 56.757 56.100 -0.026 0.000 0.997 251 R CB 0.106 30.387 30.300 -0.032 0.000 0.884 251 R HN 0.251 nan 8.270 nan 0.000 0.462 252 L N 0.348 121.555 121.223 -0.026 0.000 2.640 252 L HA 0.212 4.552 4.340 0.000 0.000 0.230 252 L C 0.461 177.316 176.870 -0.025 0.000 1.123 252 L CA -0.209 54.616 54.840 -0.025 0.000 0.900 252 L CB 0.158 42.200 42.059 -0.028 0.000 1.146 252 L HN 0.033 nan 8.230 nan 0.000 0.484 253 L N 0.000 121.208 121.223 -0.025 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 253 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502