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 3d2e_1_B DATA FIRST_RESID 4 DATA SEQUENCE AAAIGIDLGT TYSCVGVFQH GKVEIIANDQ GNRTTPSYVA FTDTERLIGD DATA SEQUENCE AAKNQVALNP QNTVFDAKRL IGRKFGDPVV QSDXKHWPFQ VINDGDKPKV DATA SEQUENCE QVSYKGETKA FYPEEISSXV LTKXKEIAEA YLGYPVTNAV ITVPAYFNDS DATA SEQUENCE QRQATKDAGV IAGLNVLRII NEPTAAAIAY GLDRTGKGER NVLIFDLGGG DATA SEQUENCE TFDVSILTID DGIFEVKATA GDTHLGGEDF DNRLVNHFVE EFKRKHKKDI DATA SEQUENCE SQNKRAVRRL RTACERAKRT LSSSTQASLE IDSLFEGIDF YTSITRARFE DATA SEQUENCE ELCSDLFRST LEPVEKALRD AKLDKAQIHD LVLVGGSTRI PKVQKLLQDF DATA SEQUENCE FNGRDLNKSI NPDEAVAYGA AVQAAILXG 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.583 177.584 -0.002 0.000 1.274 4 A CA 0.000 51.888 52.037 -0.248 0.000 0.836 4 A CB 0.000 18.877 19.000 -0.205 0.000 0.831 5 A N 1.051 123.967 122.820 0.160 0.000 2.316 5 A HA 0.860 5.180 4.320 -0.000 0.000 0.284 5 A C 0.630 178.291 177.584 0.128 0.000 1.115 5 A CA 0.238 52.365 52.037 0.151 0.000 0.812 5 A CB 0.595 19.705 19.000 0.183 0.000 1.064 5 A HN 2.506 nan 8.150 nan 0.000 0.489 6 A N 1.264 124.133 122.820 0.081 0.000 2.302 6 A HA 0.674 4.994 4.320 -0.000 0.000 0.285 6 A C 0.163 177.778 177.584 0.052 0.000 1.105 6 A CA -0.399 51.672 52.037 0.057 0.000 0.816 6 A CB 0.044 19.062 19.000 0.031 0.000 1.067 6 A HN 1.370 nan 8.150 nan 0.000 0.489 7 I N -1.311 119.281 120.570 0.036 0.000 2.797 7 I HA 0.852 5.022 4.170 -0.000 0.000 0.307 7 I C 0.227 176.348 176.117 0.005 0.000 1.033 7 I CA -0.995 60.318 61.300 0.021 0.000 1.071 7 I CB 2.287 40.298 38.000 0.018 0.000 1.255 7 I HN 0.573 nan 8.210 nan 0.000 0.445 8 G N 5.017 113.813 108.800 -0.006 0.000 2.417 8 G HA2 0.706 4.666 3.960 -0.000 0.000 0.320 8 G HA3 0.706 4.666 3.960 -0.000 0.000 0.320 8 G C -0.878 174.016 174.900 -0.010 0.000 1.204 8 G CA -0.674 44.419 45.100 -0.011 0.000 0.923 8 G HN 0.601 nan 8.290 nan 0.000 0.466 9 I N 1.960 122.526 120.570 -0.007 0.000 2.418 9 I HA 0.198 4.368 4.170 -0.000 0.000 0.287 9 I C -1.016 175.098 176.117 -0.005 0.000 1.008 9 I CA -0.882 60.416 61.300 -0.003 0.000 1.104 9 I CB 2.287 40.287 38.000 0.001 0.000 1.264 9 I HN 0.317 nan 8.210 nan 0.000 0.438 10 D N 7.620 128.021 120.400 0.002 0.000 2.393 10 D HA 0.167 4.807 4.640 -0.000 0.000 0.232 10 D C -0.482 175.827 176.300 0.014 0.000 1.192 10 D CA -0.047 53.955 54.000 0.002 0.000 0.882 10 D CB 0.951 41.761 40.800 0.017 0.000 1.038 10 D HN 0.437 nan 8.370 nan 0.000 0.499 11 L N 4.542 125.767 121.223 0.003 0.000 2.356 11 L HA 0.391 4.731 4.340 -0.000 0.000 0.282 11 L C 0.807 177.692 176.870 0.026 0.000 1.132 11 L CA -0.510 54.341 54.840 0.018 0.000 0.923 11 L CB 0.219 42.288 42.059 0.017 0.000 1.278 11 L HN 0.393 nan 8.230 nan 0.000 0.436 12 G N 0.698 109.533 108.800 0.059 0.000 2.507 12 G HA2 0.116 4.076 3.960 -0.000 0.000 0.271 12 G HA3 0.116 4.076 3.960 -0.000 0.000 0.271 12 G C 0.920 175.884 174.900 0.108 0.000 1.189 12 G CA 0.062 45.215 45.100 0.087 0.000 0.859 12 G HN 0.550 nan 8.290 nan 0.000 0.542 13 T N -1.504 113.130 114.554 0.133 0.000 2.821 13 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 13 T C 2.271 177.079 174.700 0.181 0.000 1.046 13 T CA 2.870 65.067 62.100 0.162 0.000 1.139 13 T CB -0.302 68.686 68.868 0.200 0.000 0.871 13 T HN 0.690 nan 8.240 nan 0.000 0.454 14 T N -2.812 111.872 114.554 0.216 0.000 3.026 14 T HA 0.324 4.674 4.350 -0.000 0.000 0.245 14 T C 0.078 174.823 174.700 0.075 0.000 1.004 14 T CA -0.366 61.876 62.100 0.235 0.000 1.069 14 T CB -0.009 69.057 68.868 0.329 0.000 1.005 14 T HN 0.344 nan 8.240 nan 0.000 0.472 15 Y N 0.855 121.229 120.300 0.124 0.000 2.512 15 Y HA 0.715 5.265 4.550 -0.000 0.000 0.348 15 Y C -0.139 175.794 175.900 0.054 0.000 0.990 15 Y CA -1.002 57.145 58.100 0.077 0.000 1.033 15 Y CB 2.655 41.141 38.460 0.043 0.000 1.259 15 Y HN 0.055 nan 8.280 nan 0.000 0.461 16 S N 0.727 116.534 115.700 0.179 0.000 2.648 16 S HA 0.732 5.202 4.470 -0.000 0.000 0.305 16 S C -1.455 173.202 174.600 0.095 0.000 1.094 16 S CA -0.641 57.624 58.200 0.107 0.000 0.983 16 S CB 1.921 65.154 63.200 0.055 0.000 1.101 16 S HN 0.714 nan 8.310 nan 0.000 0.514 17 C N 1.862 121.194 119.300 0.054 0.000 2.891 17 C HA 0.777 5.237 4.460 -0.000 0.000 0.342 17 C C -0.968 174.026 174.990 0.007 0.000 1.126 17 C CA -0.313 58.724 59.018 0.031 0.000 1.322 17 C CB 0.513 28.272 27.740 0.033 0.000 1.763 17 C HN 0.725 nan 8.230 nan 0.000 0.491 18 V N 5.652 125.557 119.914 -0.014 0.000 2.604 18 V HA 0.967 5.087 4.120 -0.000 0.000 0.305 18 V C 0.244 176.302 176.094 -0.060 0.000 1.043 18 V CA 0.780 63.063 62.300 -0.029 0.000 0.888 18 V CB 1.764 33.571 31.823 -0.028 0.000 0.995 18 V HN 1.256 nan 8.190 nan 0.000 0.429 19 G N 3.435 112.200 108.800 -0.060 0.000 2.630 19 G HA2 0.729 4.689 3.960 -0.000 0.000 0.296 19 G HA3 0.729 4.689 3.960 -0.000 0.000 0.296 19 G C -1.644 173.212 174.900 -0.073 0.000 1.285 19 G CA -0.570 44.472 45.100 -0.096 0.000 0.958 19 G HN 1.214 nan 8.290 nan 0.000 0.479 20 V N 0.209 120.070 119.914 -0.088 0.000 2.851 20 V HA 0.639 4.758 4.120 -0.000 0.000 0.307 20 V C -1.666 174.413 176.094 -0.025 0.000 1.129 20 V CA -1.026 61.260 62.300 -0.022 0.000 0.932 20 V CB 1.711 33.542 31.823 0.012 0.000 1.024 20 V HN 0.728 nan 8.190 nan 0.000 0.426 21 F N 6.957 126.833 119.950 -0.123 0.000 2.445 21 F HA 0.616 5.143 4.527 -0.000 0.000 0.359 21 F C 0.210 175.939 175.800 -0.117 0.000 1.101 21 F CA 0.377 58.297 58.000 -0.134 0.000 1.177 21 F CB 0.715 39.649 39.000 -0.110 0.000 1.110 21 F HN 0.673 nan 8.300 nan 0.000 0.522 22 Q N 5.527 124.996 119.800 -0.551 0.000 2.284 22 Q HA 0.287 4.627 4.340 -0.000 0.000 0.269 22 Q C -1.017 174.592 176.000 -0.653 0.000 1.026 22 Q CA -0.961 54.508 55.803 -0.557 0.000 0.831 22 Q CB 1.400 29.849 28.738 -0.482 0.000 1.322 22 Q HN 0.786 nan 8.270 nan 0.000 0.419 23 H N 1.664 120.590 119.070 -0.240 0.000 2.756 23 H HA -0.207 4.349 4.556 -0.000 0.000 0.315 23 H C 0.998 176.159 175.328 -0.279 0.000 1.210 23 H CA 1.587 57.524 56.048 -0.184 0.000 1.150 23 H CB -1.831 27.863 29.762 -0.114 0.000 1.463 23 H HN 1.457 nan 8.280 nan 0.000 0.427 24 G N -0.754 107.815 108.800 -0.386 0.000 2.184 24 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.264 24 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.264 24 G C 0.267 174.874 174.900 -0.488 0.000 0.975 24 G CA 0.909 45.841 45.100 -0.280 0.000 0.642 24 G HN 0.626 nan 8.290 nan 0.000 0.536 25 K N -0.882 119.001 120.400 -0.863 0.000 2.512 25 K HA 0.601 4.921 4.320 -0.000 0.000 0.263 25 K C -0.559 175.661 176.600 -0.634 0.000 0.966 25 K CA -0.941 55.036 56.287 -0.515 0.000 0.851 25 K CB 2.872 35.249 32.500 -0.204 0.000 1.395 25 K HN 0.011 nan 8.250 nan 0.000 0.440 26 V N 2.027 121.698 119.914 -0.405 0.000 2.461 26 V HA 0.131 4.251 4.120 -0.000 0.000 0.275 26 V C -0.242 175.652 176.094 -0.334 0.000 1.047 26 V CA -0.215 61.810 62.300 -0.459 0.000 0.955 26 V CB 1.085 32.280 31.823 -1.047 0.000 0.988 26 V HN 0.637 nan 8.190 nan 0.000 0.471 27 E N 5.081 125.126 120.200 -0.258 0.000 2.113 27 E HA 0.390 4.740 4.350 -0.000 0.000 0.273 27 E C -0.758 175.700 176.600 -0.237 0.000 0.924 27 E CA -0.510 55.760 56.400 -0.217 0.000 0.764 27 E CB 0.805 30.387 29.700 -0.195 0.000 1.104 27 E HN 0.418 nan 8.360 nan 0.000 0.406 28 I N 5.997 126.452 120.570 -0.190 0.000 2.416 28 I HA 0.206 4.376 4.170 -0.000 0.000 0.288 28 I C 0.270 176.244 176.117 -0.240 0.000 1.051 28 I CA -0.392 60.811 61.300 -0.162 0.000 1.375 28 I CB 0.420 38.376 38.000 -0.074 0.000 1.407 28 I HN 0.588 nan 8.210 nan 0.000 0.516 29 I N 5.471 125.887 120.570 -0.256 0.000 2.331 29 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 29 I C 0.695 176.703 176.117 -0.182 0.000 0.998 29 I CA -0.479 60.617 61.300 -0.340 0.000 1.267 29 I CB 1.395 39.183 38.000 -0.353 0.000 1.386 29 I HN 0.616 nan 8.210 nan 0.000 0.476 30 A N 5.502 128.225 122.820 -0.161 0.000 2.388 30 A HA 0.377 4.697 4.320 -0.000 0.000 0.257 30 A C 0.112 177.665 177.584 -0.050 0.000 1.095 30 A CA -0.593 51.397 52.037 -0.080 0.000 0.791 30 A CB 0.123 19.087 19.000 -0.060 0.000 1.029 30 A HN 0.844 nan 8.150 nan 0.000 0.489 31 N N 0.870 119.553 118.700 -0.029 0.000 2.322 31 N HA 0.104 4.844 4.740 -0.000 0.000 0.270 31 N C 0.248 175.752 175.510 -0.010 0.000 1.286 31 N CA 0.101 53.141 53.050 -0.017 0.000 0.948 31 N CB 0.098 38.577 38.487 -0.013 0.000 1.164 31 N HN 0.592 nan 8.380 nan 0.000 0.551 32 D N -2.145 118.251 120.400 -0.007 0.000 2.350 32 D HA -0.147 4.493 4.640 -0.000 0.000 0.216 32 D C 0.763 177.058 176.300 -0.007 0.000 0.968 32 D CA 1.039 55.036 54.000 -0.005 0.000 0.894 32 D CB -0.195 40.602 40.800 -0.005 0.000 0.909 32 D HN 0.441 nan 8.370 nan 0.000 0.520 33 Q N -0.414 119.380 119.800 -0.011 0.000 2.392 33 Q HA 0.234 4.574 4.340 -0.000 0.000 0.203 33 Q C 1.536 177.530 176.000 -0.010 0.000 0.917 33 Q CA 0.801 56.597 55.803 -0.012 0.000 0.939 33 Q CB 0.680 29.409 28.738 -0.015 0.000 1.063 33 Q HN 0.531 nan 8.270 nan 0.000 0.516 34 G N 1.308 110.102 108.800 -0.010 0.000 2.159 34 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.227 34 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.227 34 G C -0.050 174.840 174.900 -0.017 0.000 0.986 34 G CA -0.259 44.833 45.100 -0.013 0.000 0.651 34 G HN 0.240 nan 8.290 nan 0.000 0.523 35 N N -0.062 118.630 118.700 -0.012 0.000 2.456 35 N HA 0.469 5.209 4.740 -0.000 0.000 0.288 35 N C 1.159 176.662 175.510 -0.011 0.000 1.059 35 N CA -0.440 52.606 53.050 -0.007 0.000 0.946 35 N CB 1.133 39.629 38.487 0.014 0.000 1.150 35 N HN 0.290 nan 8.380 nan 0.000 0.479 36 R N -0.459 120.029 120.500 -0.019 0.000 2.297 36 R HA 0.052 4.392 4.340 -0.000 0.000 0.197 36 R C 0.364 176.660 176.300 -0.007 0.000 0.943 36 R CA 0.487 56.569 56.100 -0.029 0.000 1.038 36 R CB 0.200 30.475 30.300 -0.040 0.000 0.957 36 R HN 0.644 nan 8.270 nan 0.000 0.484 37 T N -2.359 112.210 114.554 0.025 0.000 2.907 37 T HA 0.459 4.809 4.350 -0.000 0.000 0.292 37 T C -0.289 174.521 174.700 0.183 0.000 1.043 37 T CA -0.728 61.434 62.100 0.104 0.000 1.003 37 T CB 2.683 71.608 68.868 0.094 0.000 1.084 37 T HN -0.243 nan 8.240 nan 0.000 0.483 38 T N 3.649 118.315 114.554 0.186 0.000 2.812 38 T HA 0.538 4.888 4.350 -0.000 0.000 0.282 38 T C -2.833 171.858 174.700 -0.015 0.000 0.990 38 T CA -1.240 60.911 62.100 0.085 0.000 0.960 38 T CB 1.442 70.323 68.868 0.021 0.000 0.948 38 T HN 0.441 nan 8.240 nan 0.000 0.438 39 P HA 0.084 nan 4.420 nan 0.000 0.262 39 P C -0.125 177.121 177.300 -0.091 0.000 1.182 39 P CA -0.025 62.751 63.100 -0.539 0.000 0.761 39 P CB 0.243 31.522 31.700 -0.703 0.000 0.795 40 S N 2.555 118.279 115.700 0.041 0.000 3.864 40 S HA 0.138 4.608 4.470 -0.000 0.000 0.202 40 S C -0.287 174.370 174.600 0.096 0.000 1.402 40 S CA 0.130 58.370 58.200 0.067 0.000 1.072 40 S CB -1.215 62.009 63.200 0.041 0.000 1.383 40 S HN 0.315 nan 8.310 nan 0.000 0.458 41 Y N 0.078 120.287 120.300 -0.151 0.000 2.429 41 Y HA 0.589 5.139 4.550 -0.000 0.000 0.342 41 Y C -0.020 175.756 175.900 -0.205 0.000 1.004 41 Y CA -1.358 56.660 58.100 -0.137 0.000 1.075 41 Y CB 1.532 39.908 38.460 -0.139 0.000 1.214 41 Y HN -0.023 nan 8.280 nan 0.000 0.455 42 V N 2.692 122.502 119.914 -0.174 0.000 2.488 42 V HA 0.725 4.845 4.120 -0.000 0.000 0.293 42 V C -0.585 175.201 176.094 -0.514 0.000 1.027 42 V CA -1.052 61.012 62.300 -0.392 0.000 0.862 42 V CB 1.348 32.871 31.823 -0.501 0.000 1.008 42 V HN 0.868 nan 8.190 nan 0.000 0.428 43 A N 5.041 127.554 122.820 -0.511 0.000 2.305 43 A HA 0.939 5.259 4.320 -0.000 0.000 0.322 43 A C -1.043 176.131 177.584 -0.683 0.000 1.187 43 A CA -0.287 51.510 52.037 -0.400 0.000 0.825 43 A CB 0.585 19.492 19.000 -0.156 0.000 1.164 43 A HN 0.620 nan 8.150 nan 0.000 0.498 44 F N 1.222 121.074 119.950 -0.163 0.000 2.458 44 F HA 0.627 5.154 4.527 -0.000 0.000 0.336 44 F C 1.024 176.850 175.800 0.043 0.000 1.114 44 F CA -0.056 57.850 58.000 -0.155 0.000 0.987 44 F CB 2.516 41.358 39.000 -0.263 0.000 1.130 44 F HN 0.714 nan 8.300 nan 0.000 0.458 45 T N -2.453 112.277 114.554 0.294 0.000 2.742 45 T HA 0.459 4.809 4.350 -0.000 0.000 0.282 45 T C 0.726 175.572 174.700 0.244 0.000 1.025 45 T CA 0.021 62.252 62.100 0.218 0.000 1.020 45 T CB 0.864 69.807 68.868 0.124 0.000 1.317 45 T HN 0.508 nan 8.240 nan 0.000 0.538 46 D N -0.618 119.871 120.400 0.148 0.000 2.263 46 D HA 0.029 4.669 4.640 -0.000 0.000 0.208 46 D C 1.880 178.228 176.300 0.080 0.000 0.971 46 D CA 2.055 56.117 54.000 0.104 0.000 0.867 46 D CB -0.727 40.115 40.800 0.069 0.000 0.929 46 D HN 0.876 nan 8.370 nan 0.000 0.492 47 T N -4.301 110.314 114.554 0.101 0.000 2.980 47 T HA 0.240 4.590 4.350 -0.000 0.000 0.252 47 T C 0.615 175.384 174.700 0.114 0.000 0.962 47 T CA 0.574 62.718 62.100 0.073 0.000 0.932 47 T CB 0.408 69.307 68.868 0.051 0.000 1.188 47 T HN 0.635 nan 8.240 nan 0.000 0.500 48 E N 0.312 120.624 120.200 0.186 0.000 2.458 48 E HA 0.548 4.898 4.350 -0.000 0.000 0.278 48 E C -1.511 175.233 176.600 0.240 0.000 1.004 48 E CA -1.235 55.288 56.400 0.206 0.000 0.823 48 E CB 1.947 31.701 29.700 0.090 0.000 1.396 48 E HN 0.164 nan 8.360 nan 0.000 0.463 49 R N 1.201 121.764 120.500 0.104 0.000 2.494 49 R HA 0.554 4.894 4.340 -0.000 0.000 0.305 49 R C -1.214 174.968 176.300 -0.197 0.000 0.959 49 R CA -0.555 55.436 56.100 -0.181 0.000 0.864 49 R CB 1.015 31.179 30.300 -0.227 0.000 1.159 49 R HN 0.529 nan 8.270 nan 0.000 0.446 50 L N 5.545 126.593 121.223 -0.293 0.000 2.362 50 L HA 0.624 4.964 4.340 -0.000 0.000 0.271 50 L C -0.699 176.022 176.870 -0.248 0.000 1.002 50 L CA -0.893 53.826 54.840 -0.201 0.000 0.818 50 L CB 2.211 44.186 42.059 -0.140 0.000 1.298 50 L HN 0.562 nan 8.230 nan 0.000 0.420 51 I N 1.228 121.695 120.570 -0.172 0.000 2.686 51 I HA 0.749 4.919 4.170 -0.000 0.000 0.295 51 I C 0.567 176.622 176.117 -0.103 0.000 1.114 51 I CA -0.215 60.990 61.300 -0.157 0.000 1.038 51 I CB 2.022 39.929 38.000 -0.155 0.000 1.238 51 I HN 0.810 nan 8.210 nan 0.000 0.420 52 G N 4.327 113.078 108.800 -0.082 0.000 2.496 52 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.243 52 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.243 52 G C 0.413 175.239 174.900 -0.124 0.000 1.176 52 G CA 0.275 45.324 45.100 -0.085 0.000 0.940 52 G HN 0.558 nan 8.290 nan 0.000 0.573 53 D N 0.741 121.074 120.400 -0.111 0.000 2.123 53 D HA -0.055 4.585 4.640 -0.000 0.000 0.196 53 D C 2.824 179.056 176.300 -0.114 0.000 0.992 53 D CA 2.302 56.230 54.000 -0.120 0.000 0.833 53 D CB -0.625 40.133 40.800 -0.070 0.000 0.954 53 D HN 0.811 nan 8.370 nan 0.000 0.455 54 A N 1.254 124.022 122.820 -0.087 0.000 1.908 54 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 54 A C 2.358 179.895 177.584 -0.078 0.000 1.181 54 A CA 2.352 54.346 52.037 -0.073 0.000 0.627 54 A CB -0.646 18.315 19.000 -0.064 0.000 0.818 54 A HN 0.260 nan 8.150 nan 0.000 0.445 55 A N -0.356 122.411 122.820 -0.088 0.000 1.855 55 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 55 A C 2.157 179.714 177.584 -0.044 0.000 1.191 55 A CA 1.976 53.979 52.037 -0.056 0.000 0.613 55 A CB -0.514 18.462 19.000 -0.039 0.000 0.829 55 A HN 0.521 nan 8.150 nan 0.000 0.442 56 K N -0.493 119.784 120.400 -0.205 0.000 2.097 56 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 56 K C 1.622 178.096 176.600 -0.210 0.000 1.049 56 K CA 1.509 57.545 56.287 -0.418 0.000 0.933 56 K CB -0.198 31.811 32.500 -0.819 0.000 0.717 56 K HN 0.405 nan 8.250 nan 0.000 0.442 57 N N 1.250 119.864 118.700 -0.142 0.000 2.205 57 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 57 N C 1.176 176.659 175.510 -0.045 0.000 1.015 57 N CA 1.377 54.376 53.050 -0.085 0.000 0.862 57 N CB -0.055 38.394 38.487 -0.064 0.000 0.986 57 N HN 0.458 nan 8.380 nan 0.000 0.429 58 Q N -0.538 119.246 119.800 -0.027 0.000 2.188 58 Q HA 0.270 4.610 4.340 -0.000 0.000 0.212 58 Q C 1.300 177.323 176.000 0.040 0.000 0.846 58 Q CA -0.075 55.732 55.803 0.006 0.000 0.989 58 Q CB -0.139 28.604 28.738 0.008 0.000 1.114 58 Q HN -0.006 nan 8.270 nan 0.000 0.488 59 V N 0.788 120.731 119.914 0.050 0.000 2.282 59 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 59 V C 2.033 178.192 176.094 0.109 0.000 1.057 59 V CA 2.454 64.822 62.300 0.114 0.000 1.032 59 V CB -0.682 31.230 31.823 0.148 0.000 0.645 59 V HN 0.579 nan 8.190 nan 0.000 0.447 60 A N -0.817 122.047 122.820 0.072 0.000 2.121 60 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 60 A C 1.905 179.530 177.584 0.069 0.000 1.154 60 A CA 1.595 53.674 52.037 0.071 0.000 0.679 60 A CB -0.432 18.597 19.000 0.048 0.000 0.795 60 A HN 0.653 nan 8.150 nan 0.000 0.458 61 L N -1.475 119.786 121.223 0.063 0.000 2.585 61 L HA 0.254 4.594 4.340 -0.000 0.000 0.226 61 L C 0.842 177.754 176.870 0.071 0.000 1.113 61 L CA 0.232 55.106 54.840 0.058 0.000 0.876 61 L CB 0.077 42.162 42.059 0.043 0.000 1.072 61 L HN 0.324 nan 8.230 nan 0.000 0.468 62 N N -0.488 118.266 118.700 0.090 0.000 2.620 62 N HA 0.115 4.855 4.740 -0.000 0.000 0.277 62 N C -2.064 173.533 175.510 0.144 0.000 1.726 62 N CA -0.972 52.142 53.050 0.106 0.000 0.840 62 N CB 0.647 39.190 38.487 0.093 0.000 1.379 62 N HN -0.176 nan 8.380 nan 0.000 0.506 63 P HA -0.086 nan 4.420 nan 0.000 0.222 63 P C 0.785 178.239 177.300 0.258 0.000 1.153 63 P CA 1.036 64.268 63.100 0.219 0.000 0.798 63 P CB 0.483 32.297 31.700 0.190 0.000 0.796 64 Q N -0.601 119.321 119.800 0.203 0.000 2.369 64 Q HA 0.010 4.350 4.340 -0.000 0.000 0.206 64 Q C 0.834 176.968 176.000 0.223 0.000 0.963 64 Q CA 0.719 56.649 55.803 0.212 0.000 0.894 64 Q CB -0.225 28.605 28.738 0.152 0.000 0.965 64 Q HN 0.342 nan 8.270 nan 0.000 0.475 65 N N -0.111 118.707 118.700 0.198 0.000 2.238 65 N HA 0.073 4.813 4.740 -0.000 0.000 0.235 65 N C -0.829 174.780 175.510 0.164 0.000 1.209 65 N CA 0.195 53.360 53.050 0.191 0.000 0.879 65 N CB 1.562 40.169 38.487 0.200 0.000 1.136 65 N HN -0.076 nan 8.380 nan 0.000 0.517 66 T N 1.161 115.801 114.554 0.144 0.000 2.788 66 T HA 0.366 4.716 4.350 -0.000 0.000 0.296 66 T C 0.214 174.900 174.700 -0.023 0.000 1.009 66 T CA -0.353 61.802 62.100 0.091 0.000 0.949 66 T CB 2.062 71.048 68.868 0.196 0.000 0.946 66 T HN -0.257 nan 8.240 nan 0.000 0.453 67 V N 5.819 125.558 119.914 -0.291 0.000 2.465 67 V HA 0.717 4.837 4.120 -0.000 0.000 0.279 67 V C -0.240 175.502 176.094 -0.586 0.000 1.045 67 V CA -0.655 61.178 62.300 -0.779 0.000 0.938 67 V CB 0.131 31.478 31.823 -0.793 0.000 0.986 67 V HN 0.854 nan 8.190 nan 0.000 0.467 68 F N 0.536 120.002 119.950 -0.807 0.000 2.692 68 F HA 0.739 5.266 4.527 -0.000 0.000 0.320 68 F C 0.247 175.762 175.800 -0.475 0.000 1.123 68 F CA -1.231 56.315 58.000 -0.756 0.000 0.961 68 F CB 1.165 39.442 39.000 -1.205 0.000 1.383 68 F HN 0.400 nan 8.300 nan 0.000 0.483 69 D N -0.311 120.010 120.400 -0.132 0.000 3.059 69 D HA -0.227 4.413 4.640 -0.000 0.000 0.220 69 D C 1.431 177.620 176.300 -0.185 0.000 1.169 69 D CA 1.061 55.026 54.000 -0.059 0.000 0.902 69 D CB -1.217 39.605 40.800 0.037 0.000 1.116 69 D HN 0.897 nan 8.370 nan 0.000 0.417 70 A N 0.358 123.028 122.820 -0.249 0.000 2.032 70 A HA -0.263 4.057 4.320 -0.000 0.000 0.221 70 A C 2.070 179.657 177.584 0.005 0.000 1.165 70 A CA 2.112 54.048 52.037 -0.168 0.000 0.645 70 A CB -0.357 18.546 19.000 -0.162 0.000 0.807 70 A HN 0.348 nan 8.150 nan 0.000 0.453 71 K N -0.296 120.147 120.400 0.073 0.000 2.211 71 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 71 K C 2.042 178.803 176.600 0.267 0.000 1.047 71 K CA 1.339 57.743 56.287 0.195 0.000 0.935 71 K CB -0.148 32.475 32.500 0.205 0.000 0.728 71 K HN 0.526 nan 8.250 nan 0.000 0.452 72 R N -0.130 120.523 120.500 0.254 0.000 2.189 72 R HA -0.010 4.330 4.340 -0.000 0.000 0.218 72 R C 2.015 178.472 176.300 0.263 0.000 1.074 72 R CA 0.673 56.966 56.100 0.322 0.000 0.991 72 R CB 0.046 30.635 30.300 0.481 0.000 0.883 72 R HN 0.220 nan 8.270 nan 0.000 0.457 73 L N 0.188 121.526 121.223 0.191 0.000 2.463 73 L HA 0.207 4.547 4.340 -0.000 0.000 0.219 73 L C 1.084 178.006 176.870 0.087 0.000 1.088 73 L CA -0.217 54.715 54.840 0.153 0.000 0.849 73 L CB 0.322 42.455 42.059 0.123 0.000 1.012 73 L HN 0.096 nan 8.230 nan 0.000 0.468 74 I N 1.099 121.706 120.570 0.061 0.000 2.598 74 I HA 0.065 4.235 4.170 -0.000 0.000 0.284 74 I C 1.228 177.295 176.117 -0.082 0.000 1.140 74 I CA 0.873 62.185 61.300 0.019 0.000 1.420 74 I CB 0.508 38.541 38.000 0.056 0.000 1.387 74 I HN 0.386 nan 8.210 nan 0.000 0.553 75 G N 5.968 114.735 108.800 -0.055 0.000 2.148 75 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.254 75 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.254 75 G C 0.265 175.121 174.900 -0.074 0.000 0.981 75 G CA -0.203 44.839 45.100 -0.096 0.000 0.670 75 G HN 0.624 nan 8.290 nan 0.000 0.528 76 R N -0.340 120.148 120.500 -0.020 0.000 2.664 76 R HA 0.530 4.870 4.340 -0.000 0.000 0.286 76 R C -0.198 176.136 176.300 0.056 0.000 0.967 76 R CA -1.053 55.051 56.100 0.007 0.000 0.933 76 R CB 1.041 31.353 30.300 0.021 0.000 1.146 76 R HN -0.061 nan 8.270 nan 0.000 0.468 77 K N 1.722 122.155 120.400 0.054 0.000 2.237 77 K HA 0.054 4.374 4.320 -0.000 0.000 0.270 77 K C 0.825 177.504 176.600 0.131 0.000 1.015 77 K CA -0.162 56.183 56.287 0.097 0.000 0.949 77 K CB 0.314 32.857 32.500 0.072 0.000 0.976 77 K HN 0.485 nan 8.250 nan 0.000 0.472 78 F N 1.444 121.421 119.950 0.044 0.000 2.126 78 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 78 F C 1.701 177.522 175.800 0.034 0.000 1.096 78 F CA 2.235 60.264 58.000 0.048 0.000 1.255 78 F CB -0.154 38.873 39.000 0.045 0.000 0.997 78 F HN 0.685 nan 8.300 nan 0.000 0.479 79 G N -0.264 108.597 108.800 0.102 0.000 2.956 79 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.207 79 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.207 79 G C 0.113 174.986 174.900 -0.044 0.000 1.162 79 G CA -0.015 45.086 45.100 0.002 0.000 0.796 79 G HN 0.242 nan 8.290 nan 0.000 0.527 80 D N 1.215 121.586 120.400 -0.048 0.000 2.472 80 D HA 0.026 4.666 4.640 -0.000 0.000 0.248 80 D C -0.764 175.487 176.300 -0.081 0.000 1.174 80 D CA -1.552 52.421 54.000 -0.044 0.000 0.883 80 D CB 1.855 42.642 40.800 -0.023 0.000 1.149 80 D HN 0.087 nan 8.370 nan 0.000 0.488 81 P HA -0.158 nan 4.420 nan 0.000 0.218 81 P C 1.549 178.798 177.300 -0.085 0.000 1.146 81 P CA 0.593 63.648 63.100 -0.075 0.000 0.813 81 P CB 0.372 32.040 31.700 -0.052 0.000 0.778 82 V N -0.027 119.849 119.914 -0.064 0.000 2.307 82 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 82 V C 2.825 178.873 176.094 -0.076 0.000 1.045 82 V CA 1.539 63.807 62.300 -0.054 0.000 1.024 82 V CB -1.233 30.583 31.823 -0.011 0.000 0.651 82 V HN -0.049 nan 8.190 nan 0.000 0.449 83 V N -0.347 119.524 119.914 -0.071 0.000 2.295 83 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 83 V C 2.680 178.652 176.094 -0.204 0.000 1.049 83 V CA 1.825 64.072 62.300 -0.088 0.000 1.024 83 V CB -0.680 31.082 31.823 -0.102 0.000 0.648 83 V HN 0.499 nan 8.190 nan 0.000 0.447 84 Q N -0.355 119.301 119.800 -0.240 0.000 2.061 84 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 84 Q C 2.586 178.447 176.000 -0.232 0.000 0.984 84 Q CA 2.131 57.782 55.803 -0.253 0.000 0.846 84 Q CB -0.925 27.688 28.738 -0.209 0.000 0.902 84 Q HN 0.619 nan 8.270 nan 0.000 0.421 85 S N 0.476 116.056 115.700 -0.200 0.000 2.353 85 S HA -0.114 4.356 4.470 -0.000 0.000 0.222 85 S C 0.583 175.006 174.600 -0.295 0.000 1.035 85 S CA 0.743 58.822 58.200 -0.202 0.000 1.025 85 S CB -0.221 62.900 63.200 -0.131 0.000 0.902 85 S HN 0.296 nan 8.310 nan 0.000 0.440 89 H N -0.890 117.917 119.070 -0.439 0.000 2.648 89 H HA 0.168 4.724 4.556 -0.000 0.000 0.265 89 H C -0.176 175.007 175.328 -0.242 0.000 0.961 89 H CA -0.054 55.779 56.048 -0.358 0.000 1.185 89 H CB 0.536 30.035 29.762 -0.439 0.000 1.449 89 H HN 0.004 nan 8.280 nan 0.000 0.523 90 W N 2.104 123.268 121.300 -0.226 0.000 2.438 90 W HA 0.246 4.906 4.660 -0.000 0.000 0.324 90 W C -1.662 174.595 176.519 -0.436 0.000 1.119 90 W CA -2.817 54.195 57.345 -0.555 0.000 1.221 90 W CB 0.360 28.994 29.460 -1.377 0.000 1.253 90 W HN 0.026 nan 8.180 nan 0.000 0.555 91 P HA 0.021 nan 4.420 nan 0.000 0.255 91 P C -0.119 177.229 177.300 0.079 0.000 1.248 91 P CA 0.342 63.475 63.100 0.055 0.000 0.807 91 P CB 0.018 31.831 31.700 0.188 0.000 1.150 92 F N -0.825 119.191 119.950 0.110 0.000 2.403 92 F HA 0.652 5.179 4.527 -0.000 0.000 0.326 92 F C 0.440 176.287 175.800 0.079 0.000 1.081 92 F CA -1.817 56.214 58.000 0.052 0.000 1.041 92 F CB 0.210 39.184 39.000 -0.044 0.000 1.234 92 F HN -0.337 nan 8.300 nan 0.000 0.503 93 Q N 1.161 121.133 119.800 0.286 0.000 2.261 93 Q HA 0.578 4.918 4.340 -0.000 0.000 0.252 93 Q C -1.451 174.706 176.000 0.261 0.000 0.915 93 Q CA -0.725 55.197 55.803 0.198 0.000 0.915 93 Q CB 1.632 30.449 28.738 0.132 0.000 1.204 93 Q HN 0.712 nan 8.270 nan 0.000 0.421 94 V N 5.963 126.026 119.914 0.249 0.000 2.409 94 V HA 0.423 4.543 4.120 -0.000 0.000 0.291 94 V C -0.084 176.191 176.094 0.301 0.000 1.020 94 V CA -0.692 61.780 62.300 0.287 0.000 0.848 94 V CB 0.981 33.022 31.823 0.364 0.000 0.990 94 V HN 0.719 nan 8.190 nan 0.000 0.430 95 I N 1.268 121.950 120.570 0.186 0.000 2.822 95 I HA 0.707 4.877 4.170 -0.000 0.000 0.312 95 I C -0.193 175.783 176.117 -0.234 0.000 1.011 95 I CA -0.646 60.668 61.300 0.023 0.000 1.105 95 I CB 1.677 39.634 38.000 -0.072 0.000 1.291 95 I HN 0.470 nan 8.210 nan 0.000 0.474 96 N N 2.039 120.302 118.700 -0.727 0.000 2.426 96 N HA 0.295 5.035 4.740 -0.000 0.000 0.275 96 N C -1.677 173.563 175.510 -0.450 0.000 1.019 96 N CA -0.129 52.267 53.050 -1.090 0.000 0.941 96 N CB 1.067 38.604 38.487 -1.584 0.000 1.123 96 N HN 0.770 nan 8.380 nan 0.000 0.486 97 D N 1.956 122.195 120.400 -0.269 0.000 2.363 97 D HA 0.436 5.076 4.640 -0.000 0.000 0.258 97 D C 0.401 176.684 176.300 -0.029 0.000 1.259 97 D CA 0.125 54.048 54.000 -0.129 0.000 0.921 97 D CB -0.087 40.643 40.800 -0.117 0.000 1.201 97 D HN 0.717 nan 8.370 nan 0.000 0.524 98 G N 3.567 112.337 108.800 -0.051 0.000 2.147 98 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.244 98 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.244 98 G C 0.711 175.620 174.900 0.014 0.000 1.005 98 G CA 0.284 45.380 45.100 -0.007 0.000 0.713 98 G HN 0.746 nan 8.290 nan 0.000 0.515 99 D N -1.859 118.540 120.400 -0.003 0.000 3.099 99 D HA -0.148 4.492 4.640 -0.000 0.000 0.213 99 D C 0.435 176.827 176.300 0.152 0.000 1.121 99 D CA 2.029 56.078 54.000 0.083 0.000 0.951 99 D CB -1.053 39.799 40.800 0.087 0.000 1.102 99 D HN 0.867 nan 8.370 nan 0.000 0.423 100 K N 1.181 121.663 120.400 0.136 0.000 2.235 100 K HA 0.505 4.825 4.320 -0.000 0.000 0.266 100 K C -2.396 174.349 176.600 0.241 0.000 0.980 100 K CA -1.706 54.710 56.287 0.214 0.000 0.849 100 K CB 1.806 34.472 32.500 0.277 0.000 1.098 100 K HN 0.006 nan 8.250 nan 0.000 0.445 101 P HA 0.071 nan 4.420 nan 0.000 0.271 101 P C -1.124 176.290 177.300 0.190 0.000 1.216 101 P CA -0.232 63.090 63.100 0.369 0.000 0.776 101 P CB 0.814 32.728 31.700 0.357 0.000 0.881 102 K N 1.010 121.462 120.400 0.085 0.000 2.464 102 K HA 0.401 4.721 4.320 -0.000 0.000 0.253 102 K C -0.590 176.019 176.600 0.015 0.000 0.933 102 K CA -1.171 55.079 56.287 -0.061 0.000 0.801 102 K CB 2.549 34.870 32.500 -0.298 0.000 1.271 102 K HN 0.265 nan 8.250 nan 0.000 0.430 103 V N -0.129 119.788 119.914 0.005 0.000 2.461 103 V HA 0.326 4.446 4.120 -0.000 0.000 0.275 103 V C -0.278 175.818 176.094 0.003 0.000 1.047 103 V CA -0.541 61.774 62.300 0.025 0.000 0.955 103 V CB 1.115 32.864 31.823 -0.123 0.000 0.988 103 V HN 0.825 nan 8.190 nan 0.000 0.471 104 Q N 3.299 123.120 119.800 0.036 0.000 2.274 104 Q HA 0.808 5.148 4.340 -0.000 0.000 0.260 104 Q C -1.519 174.495 176.000 0.023 0.000 0.974 104 Q CA -0.575 55.222 55.803 -0.010 0.000 0.876 104 Q CB 2.189 30.919 28.738 -0.013 0.000 1.297 104 Q HN 0.816 nan 8.270 nan 0.000 0.446 105 V N 1.873 121.776 119.914 -0.019 0.000 3.120 105 V HA 0.358 4.478 4.120 -0.000 0.000 0.303 105 V C -1.255 174.851 176.094 0.020 0.000 1.238 105 V CA -0.723 61.578 62.300 0.001 0.000 1.008 105 V CB 2.982 34.736 31.823 -0.114 0.000 1.064 105 V HN 0.905 nan 8.190 nan 0.000 0.434 106 S N 3.745 119.494 115.700 0.082 0.000 2.452 106 S HA 0.596 5.066 4.470 -0.000 0.000 0.284 106 S C -1.235 173.500 174.600 0.225 0.000 1.171 106 S CA -0.235 58.034 58.200 0.114 0.000 1.064 106 S CB 0.550 63.813 63.200 0.106 0.000 0.967 106 S HN 0.591 nan 8.310 nan 0.000 0.484 107 Y N 2.579 122.903 120.300 0.039 0.000 2.331 107 Y HA 0.332 4.882 4.550 0.000 0.000 0.326 107 Y C 0.057 176.007 175.900 0.082 0.000 1.020 107 Y CA -1.846 56.316 58.100 0.103 0.000 1.136 107 Y CB 0.433 38.933 38.460 0.068 0.000 1.157 107 Y HN 0.824 nan 8.280 nan 0.000 0.444 108 K N 4.464 124.910 120.400 0.078 0.000 3.077 108 K HA -0.204 4.116 4.320 -0.000 0.000 0.264 108 K C 0.838 177.414 176.600 -0.040 0.000 1.008 108 K CA 1.109 57.348 56.287 -0.080 0.000 0.740 108 K CB -1.451 30.858 32.500 -0.317 0.000 1.273 108 K HN 1.375 nan 8.250 nan 0.000 0.477 109 G N -0.501 108.312 108.800 0.023 0.000 2.148 109 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 109 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 109 G C -0.212 174.689 174.900 0.002 0.000 0.981 109 G CA 0.769 45.878 45.100 0.015 0.000 0.670 109 G HN 0.487 nan 8.290 nan 0.000 0.528 110 E N -0.496 119.706 120.200 0.002 0.000 2.336 110 E HA 0.561 4.911 4.350 -0.000 0.000 0.267 110 E C -0.666 175.937 176.600 0.005 0.000 0.906 110 E CA -0.696 55.696 56.400 -0.012 0.000 0.781 110 E CB 1.508 31.181 29.700 -0.046 0.000 1.261 110 E HN 0.052 nan 8.360 nan 0.000 0.436 111 T N 2.917 117.458 114.554 -0.022 0.000 2.728 111 T HA 0.276 4.626 4.350 -0.000 0.000 0.296 111 T C -0.460 174.185 174.700 -0.092 0.000 0.940 111 T CA -0.515 61.563 62.100 -0.037 0.000 1.013 111 T CB 0.253 69.098 68.868 -0.038 0.000 0.912 111 T HN 0.056 nan 8.240 nan 0.000 0.484 112 K N 2.121 122.446 120.400 -0.125 0.000 2.378 112 K HA 0.734 5.054 4.320 -0.000 0.000 0.252 112 K C -0.705 175.641 176.600 -0.422 0.000 0.931 112 K CA -0.718 55.389 56.287 -0.299 0.000 0.794 112 K CB 2.553 34.886 32.500 -0.279 0.000 1.181 112 K HN 0.602 nan 8.250 nan 0.000 0.425 113 A N 3.066 125.546 122.820 -0.567 0.000 2.324 113 A HA 0.841 5.161 4.320 -0.000 0.000 0.330 113 A C -1.173 175.901 177.584 -0.849 0.000 1.165 113 A CA -0.537 51.188 52.037 -0.521 0.000 0.813 113 A CB 0.357 19.138 19.000 -0.366 0.000 1.197 113 A HN 0.542 nan 8.150 nan 0.000 0.484 114 F N 0.500 120.274 119.950 -0.293 0.000 2.540 114 F HA 0.448 4.975 4.527 -0.000 0.000 0.317 114 F C -0.333 175.328 175.800 -0.233 0.000 1.104 114 F CA -0.369 57.486 58.000 -0.241 0.000 0.913 114 F CB 1.467 40.367 39.000 -0.168 0.000 1.170 114 F HN 0.569 nan 8.300 nan 0.000 0.450 115 Y N 3.265 123.636 120.300 0.119 0.000 2.578 115 Y HA 0.062 4.612 4.550 -0.000 0.000 0.339 115 Y C -1.333 174.610 175.900 0.072 0.000 1.231 115 Y CA -0.993 57.153 58.100 0.075 0.000 1.461 115 Y CB 0.127 38.618 38.460 0.052 0.000 1.323 115 Y HN 0.428 nan 8.280 nan 0.000 0.590 116 P HA -0.240 nan 4.420 nan 0.000 0.216 116 P C 1.154 178.507 177.300 0.089 0.000 1.153 116 P CA 1.960 65.118 63.100 0.098 0.000 0.858 116 P CB 0.140 31.893 31.700 0.089 0.000 0.789 117 E N 0.506 120.775 120.200 0.116 0.000 2.338 117 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 117 E C 1.456 178.110 176.600 0.090 0.000 1.007 117 E CA 1.174 57.622 56.400 0.081 0.000 0.849 117 E CB -0.785 28.945 29.700 0.051 0.000 0.774 117 E HN 0.389 nan 8.360 nan 0.000 0.506 118 E N 0.320 120.609 120.200 0.148 0.000 2.112 118 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 118 E C 2.098 178.731 176.600 0.056 0.000 0.979 118 E CA 0.427 56.919 56.400 0.153 0.000 0.814 118 E CB 0.088 29.969 29.700 0.302 0.000 0.762 118 E HN 0.198 nan 8.360 nan 0.000 0.460 119 I N 1.065 121.645 120.570 0.017 0.000 2.252 119 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 119 I C 2.243 178.316 176.117 -0.073 0.000 1.102 119 I CA 1.217 62.465 61.300 -0.087 0.000 1.385 119 I CB -1.039 36.878 38.000 -0.139 0.000 1.064 119 I HN -0.027 nan 8.210 nan 0.000 0.414 120 S N 0.930 116.614 115.700 -0.026 0.000 2.383 120 S HA -0.074 4.396 4.470 -0.000 0.000 0.227 120 S C 1.320 175.917 174.600 -0.006 0.000 1.026 120 S CA 0.823 59.016 58.200 -0.012 0.000 0.981 120 S CB -0.292 62.920 63.200 0.021 0.000 0.818 120 S HN 0.677 nan 8.310 nan 0.000 0.472 124 L N 0.564 121.778 121.223 -0.014 0.000 2.131 124 L HA -0.065 4.275 4.340 -0.000 0.000 0.206 124 L C 2.475 179.343 176.870 -0.003 0.000 1.087 124 L CA 2.191 57.029 54.840 -0.003 0.000 0.767 124 L CB -0.569 41.493 42.059 0.006 0.000 0.917 124 L HN 0.393 nan 8.230 nan 0.000 0.441 125 T N -0.551 113.998 114.554 -0.007 0.000 2.699 125 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 125 T C 1.125 175.819 174.700 -0.011 0.000 1.036 125 T CA 1.082 63.178 62.100 -0.006 0.000 1.147 125 T CB -0.146 68.717 68.868 -0.009 0.000 0.862 125 T HN 0.069 nan 8.240 nan 0.000 0.446 129 E N 1.326 121.527 120.200 0.000 0.000 2.110 129 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 129 E C 1.791 178.390 176.600 -0.001 0.000 0.988 129 E CA 1.591 57.991 56.400 -0.001 0.000 0.804 129 E CB 0.042 29.739 29.700 -0.004 0.000 0.745 129 E HN 0.336 nan 8.360 nan 0.000 0.458 130 I N 1.098 121.666 120.570 -0.003 0.000 2.179 130 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 130 I C 2.555 178.679 176.117 0.012 0.000 1.088 130 I CA 1.048 62.348 61.300 -0.001 0.000 1.357 130 I CB -0.317 37.675 38.000 -0.014 0.000 1.051 130 I HN 0.090 nan 8.210 nan 0.000 0.409 131 A N 0.417 123.239 122.820 0.004 0.000 1.908 131 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 131 A C 2.206 179.790 177.584 -0.000 0.000 1.181 131 A CA 1.838 53.883 52.037 0.013 0.000 0.627 131 A CB -0.652 18.350 19.000 0.004 0.000 0.818 131 A HN 0.469 nan 8.150 nan 0.000 0.445 132 E N -0.405 119.782 120.200 -0.020 0.000 2.150 132 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 132 E C 2.252 178.807 176.600 -0.074 0.000 0.985 132 E CA 0.807 57.172 56.400 -0.059 0.000 0.814 132 E CB -0.243 29.447 29.700 -0.015 0.000 0.752 132 E HN 0.639 nan 8.360 nan 0.000 0.466 133 A N 0.696 123.502 122.820 -0.023 0.000 1.897 133 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 133 A C 1.998 179.573 177.584 -0.016 0.000 1.181 133 A CA 1.048 53.075 52.037 -0.016 0.000 0.620 133 A CB -0.630 18.376 19.000 0.009 0.000 0.821 133 A HN 0.363 nan 8.150 nan 0.000 0.443 134 Y N 0.407 120.642 120.300 -0.109 0.000 2.200 134 Y HA -0.088 4.462 4.550 -0.000 0.000 0.290 134 Y C 1.838 177.632 175.900 -0.177 0.000 1.137 134 Y CA 1.855 59.884 58.100 -0.117 0.000 1.163 134 Y CB -0.171 38.227 38.460 -0.103 0.000 0.988 134 Y HN 0.200 nan 8.280 nan 0.000 0.518 135 L N -1.242 119.781 121.223 -0.335 0.000 2.209 135 L HA 0.157 4.497 4.340 -0.000 0.000 0.207 135 L C 1.934 178.422 176.870 -0.636 0.000 1.094 135 L CA 0.900 55.358 54.840 -0.635 0.000 0.790 135 L CB -0.505 41.023 42.059 -0.886 0.000 0.932 135 L HN 0.415 nan 8.230 nan 0.000 0.447 136 G N -0.690 107.856 108.800 -0.423 0.000 2.141 136 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.231 136 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.231 136 G C -0.093 174.760 174.900 -0.077 0.000 0.984 136 G CA 0.182 45.158 45.100 -0.207 0.000 0.660 136 G HN 0.392 nan 8.290 nan 0.000 0.525 137 Y N -2.621 117.666 120.300 -0.022 0.000 2.625 137 Y HA 0.776 5.326 4.550 -0.000 0.000 0.338 137 Y C -2.921 172.978 175.900 -0.001 0.000 1.123 137 Y CA -3.664 54.429 58.100 -0.011 0.000 1.046 137 Y CB 0.076 38.528 38.460 -0.013 0.000 1.299 137 Y HN 0.020 nan 8.280 nan 0.000 0.464 138 P HA 0.166 nan 4.420 nan 0.000 0.267 138 P C -0.799 176.638 177.300 0.229 0.000 1.205 138 P CA -0.019 63.182 63.100 0.168 0.000 0.765 138 P CB 0.875 32.638 31.700 0.106 0.000 0.828 139 V N 3.299 123.300 119.914 0.145 0.000 2.435 139 V HA 0.360 4.480 4.120 -0.000 0.000 0.290 139 V C 1.111 177.254 176.094 0.081 0.000 1.030 139 V CA 0.239 62.619 62.300 0.133 0.000 0.881 139 V CB 1.456 33.331 31.823 0.086 0.000 0.983 139 V HN 0.677 nan 8.190 nan 0.000 0.445 140 T N 2.483 117.080 114.554 0.070 0.000 3.130 140 T HA 0.243 4.593 4.350 -0.000 0.000 0.288 140 T C 0.150 174.871 174.700 0.035 0.000 0.936 140 T CA -0.081 62.046 62.100 0.045 0.000 0.897 140 T CB -0.110 68.781 68.868 0.038 0.000 1.178 140 T HN 0.547 nan 8.240 nan 0.000 0.543 141 N N 1.672 120.396 118.700 0.039 0.000 2.352 141 N HA 0.736 5.476 4.740 -0.000 0.000 0.291 141 N C -1.393 174.133 175.510 0.027 0.000 1.040 141 N CA -0.279 52.789 53.050 0.028 0.000 0.864 141 N CB 1.986 40.488 38.487 0.026 0.000 1.440 141 N HN 0.371 nan 8.380 nan 0.000 0.483 142 A N 1.261 124.092 122.820 0.018 0.000 2.486 142 A HA 0.596 4.916 4.320 -0.000 0.000 0.300 142 A C -0.933 176.654 177.584 0.005 0.000 1.048 142 A CA -0.573 51.471 52.037 0.013 0.000 0.696 142 A CB 1.224 20.232 19.000 0.013 0.000 1.278 142 A HN 0.315 nan 8.150 nan 0.000 0.405 143 V N 3.303 123.216 119.914 -0.002 0.000 2.406 143 V HA 0.373 4.493 4.120 -0.000 0.000 0.272 143 V C -0.166 175.922 176.094 -0.011 0.000 1.043 143 V CA 0.070 62.364 62.300 -0.010 0.000 0.915 143 V CB 0.814 32.625 31.823 -0.020 0.000 0.988 143 V HN 0.664 nan 8.190 nan 0.000 0.466 144 I N 4.432 124.996 120.570 -0.010 0.000 2.493 144 I HA 0.515 4.685 4.170 -0.000 0.000 0.298 144 I C 0.444 176.543 176.117 -0.030 0.000 0.998 144 I CA -0.386 60.907 61.300 -0.012 0.000 1.137 144 I CB 2.317 40.318 38.000 0.002 0.000 1.310 144 I HN 0.665 nan 8.210 nan 0.000 0.445 145 T N 2.925 117.451 114.554 -0.046 0.000 2.925 145 T HA 0.794 5.144 4.350 -0.000 0.000 0.285 145 T C -0.349 174.269 174.700 -0.136 0.000 1.021 145 T CA -0.664 61.385 62.100 -0.086 0.000 1.042 145 T CB 1.819 70.635 68.868 -0.087 0.000 1.037 145 T HN 0.505 nan 8.240 nan 0.000 0.481 146 V N -1.636 118.146 119.914 -0.220 0.000 3.130 146 V HA 0.836 4.956 4.120 -0.000 0.000 0.310 146 V C -3.190 172.544 176.094 -0.599 0.000 1.158 146 V CA -3.278 58.740 62.300 -0.470 0.000 1.029 146 V CB 1.493 33.108 31.823 -0.347 0.000 1.057 146 V HN 0.719 nan 8.190 nan 0.000 0.436 147 P HA 0.337 nan 4.420 nan 0.000 0.272 147 P C 0.685 177.617 177.300 -0.614 0.000 1.230 147 P CA 0.395 62.997 63.100 -0.830 0.000 0.788 147 P CB 0.965 31.885 31.700 -1.301 0.000 0.949 148 A N 2.295 124.911 122.820 -0.339 0.000 1.978 148 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 148 A C 1.660 179.231 177.584 -0.022 0.000 1.170 148 A CA 1.775 53.740 52.037 -0.120 0.000 0.636 148 A CB -1.795 17.196 19.000 -0.015 0.000 0.810 148 A HN 0.752 nan 8.150 nan 0.000 0.448 149 Y N -3.338 117.009 120.300 0.079 0.000 2.583 149 Y HA 0.406 4.956 4.550 -0.000 0.000 0.293 149 Y C 0.537 176.592 175.900 0.259 0.000 1.157 149 Y CA -1.376 56.806 58.100 0.137 0.000 1.315 149 Y CB -1.163 37.364 38.460 0.111 0.000 1.021 149 Y HN 0.156 nan 8.280 nan 0.000 0.536 150 F N 4.046 123.893 119.950 -0.172 0.000 2.607 150 F HA -0.043 4.484 4.527 -0.000 0.000 0.374 150 F C 0.807 176.616 175.800 0.015 0.000 1.104 150 F CA -0.659 57.303 58.000 -0.064 0.000 1.296 150 F CB 0.354 39.274 39.000 -0.134 0.000 1.085 150 F HN 0.279 nan 8.300 nan 0.000 0.584 151 N N 1.569 120.317 118.700 0.080 0.000 2.458 151 N HA 0.048 4.788 4.740 -0.000 0.000 0.271 151 N C 0.351 175.869 175.510 0.014 0.000 1.210 151 N CA -0.549 52.526 53.050 0.043 0.000 0.978 151 N CB 0.328 38.825 38.487 0.016 0.000 1.206 151 N HN 0.602 nan 8.380 nan 0.000 0.536 152 D N -0.251 120.161 120.400 0.019 0.000 2.157 152 D HA -0.298 4.342 4.640 -0.000 0.000 0.191 152 D C 1.607 177.900 176.300 -0.011 0.000 1.004 152 D CA 2.309 56.317 54.000 0.012 0.000 0.854 152 D CB -0.183 40.623 40.800 0.011 0.000 0.936 152 D HN 0.502 nan 8.370 nan 0.000 0.446 153 S N -1.240 114.440 115.700 -0.034 0.000 2.368 153 S HA -0.206 4.264 4.470 -0.000 0.000 0.225 153 S C 1.995 176.537 174.600 -0.098 0.000 1.030 153 S CA 1.470 59.638 58.200 -0.054 0.000 0.999 153 S CB -0.316 62.854 63.200 -0.051 0.000 0.844 153 S HN 0.380 nan 8.310 nan 0.000 0.459 154 Q N 0.251 119.936 119.800 -0.191 0.000 2.050 154 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 154 Q C 2.548 178.469 176.000 -0.132 0.000 0.980 154 Q CA 1.485 57.049 55.803 -0.398 0.000 0.840 154 Q CB -0.182 27.918 28.738 -1.063 0.000 0.898 154 Q HN 0.527 nan 8.270 nan 0.000 0.424 155 R N 0.252 120.768 120.500 0.026 0.000 2.080 155 R HA -0.157 4.183 4.340 -0.000 0.000 0.236 155 R C 2.380 178.718 176.300 0.063 0.000 1.137 155 R CA 1.252 57.428 56.100 0.126 0.000 0.943 155 R CB -0.239 30.124 30.300 0.104 0.000 0.846 155 R HN 0.236 nan 8.270 nan 0.000 0.431 156 Q N 0.305 120.118 119.800 0.022 0.000 2.096 156 Q HA -0.109 4.231 4.340 -0.000 0.000 0.204 156 Q C 2.188 178.191 176.000 0.005 0.000 0.982 156 Q CA 1.877 57.685 55.803 0.009 0.000 0.850 156 Q CB -0.398 28.337 28.738 -0.004 0.000 0.901 156 Q HN 0.387 nan 8.270 nan 0.000 0.422 157 A N 0.103 122.918 122.820 -0.008 0.000 1.972 157 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 157 A C 2.298 179.898 177.584 0.026 0.000 1.169 157 A CA 1.920 53.953 52.037 -0.007 0.000 0.635 157 A CB -0.630 18.354 19.000 -0.026 0.000 0.810 157 A HN 0.387 nan 8.150 nan 0.000 0.446 158 T N -0.606 113.983 114.554 0.059 0.000 2.857 158 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 158 T C 1.964 176.697 174.700 0.054 0.000 1.048 158 T CA 1.605 63.757 62.100 0.086 0.000 1.139 158 T CB -0.115 68.844 68.868 0.153 0.000 0.874 158 T HN 0.641 nan 8.240 nan 0.000 0.455 159 K N 0.994 121.420 120.400 0.043 0.000 2.057 159 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 159 K C 1.719 178.331 176.600 0.020 0.000 1.049 159 K CA 1.595 57.899 56.287 0.028 0.000 0.931 159 K CB -0.087 32.427 32.500 0.023 0.000 0.714 159 K HN 0.113 nan 8.250 nan 0.000 0.440 160 D N 0.583 120.992 120.400 0.015 0.000 2.104 160 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 160 D C 1.834 178.144 176.300 0.017 0.000 0.994 160 D CA 1.512 55.517 54.000 0.007 0.000 0.830 160 D CB -0.412 40.383 40.800 -0.008 0.000 0.959 160 D HN 0.380 nan 8.370 nan 0.000 0.452 161 A N 0.835 123.670 122.820 0.025 0.000 1.908 161 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 161 A C 2.392 179.992 177.584 0.026 0.000 1.181 161 A CA 2.330 54.385 52.037 0.031 0.000 0.627 161 A CB -1.218 17.804 19.000 0.037 0.000 0.818 161 A HN 0.315 nan 8.150 nan 0.000 0.445 162 G N -0.454 108.360 108.800 0.025 0.000 2.459 162 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 162 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 162 G C 1.526 176.437 174.900 0.019 0.000 1.183 162 G CA 1.431 46.544 45.100 0.021 0.000 0.776 162 G HN 0.367 nan 8.290 nan 0.000 0.552 163 V N 1.233 121.158 119.914 0.018 0.000 2.332 163 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 163 V C 2.797 178.903 176.094 0.020 0.000 1.055 163 V CA 1.668 63.978 62.300 0.017 0.000 1.038 163 V CB -0.437 31.393 31.823 0.012 0.000 0.651 163 V HN 0.406 nan 8.190 nan 0.000 0.450 164 I N 0.685 121.269 120.570 0.023 0.000 2.226 164 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 164 I C 2.530 178.665 176.117 0.029 0.000 1.100 164 I CA 1.459 62.777 61.300 0.030 0.000 1.374 164 I CB -0.531 37.493 38.000 0.041 0.000 1.057 164 I HN 0.278 nan 8.210 nan 0.000 0.413 165 A N 0.307 123.142 122.820 0.024 0.000 2.216 165 A HA 0.112 4.432 4.320 -0.000 0.000 0.214 165 A C 1.938 179.535 177.584 0.021 0.000 1.160 165 A CA 1.124 53.173 52.037 0.020 0.000 0.725 165 A CB -0.813 18.196 19.000 0.015 0.000 0.784 165 A HN 0.639 nan 8.150 nan 0.000 0.472 166 G N -2.049 106.764 108.800 0.022 0.000 2.157 166 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.239 166 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.239 166 G C 0.051 174.964 174.900 0.022 0.000 0.982 166 G CA 0.179 45.292 45.100 0.022 0.000 0.650 166 G HN 0.423 nan 8.290 nan 0.000 0.527 167 L N 0.254 121.489 121.223 0.020 0.000 2.399 167 L HA 0.479 4.819 4.340 -0.000 0.000 0.266 167 L C 0.605 177.485 176.870 0.018 0.000 1.114 167 L CA -0.917 53.935 54.840 0.020 0.000 0.804 167 L CB 1.078 43.149 42.059 0.019 0.000 1.146 167 L HN 0.189 nan 8.230 nan 0.000 0.451 168 N N 1.030 119.741 118.700 0.018 0.000 2.462 168 N HA 0.211 4.951 4.740 -0.000 0.000 0.242 168 N C -0.994 174.523 175.510 0.013 0.000 1.010 168 N CA -0.440 52.618 53.050 0.014 0.000 0.939 168 N CB 1.045 39.540 38.487 0.013 0.000 1.127 168 N HN 0.263 nan 8.380 nan 0.000 0.509 169 V N 6.020 125.941 119.914 0.012 0.000 2.397 169 V HA 0.029 4.149 4.120 -0.000 0.000 0.262 169 V C 1.660 177.758 176.094 0.007 0.000 1.047 169 V CA -0.049 62.258 62.300 0.010 0.000 1.003 169 V CB 0.073 31.904 31.823 0.012 0.000 1.037 169 V HN 0.750 nan 8.190 nan 0.000 0.480 170 L N 3.824 125.050 121.223 0.005 0.000 2.093 170 L HA 0.098 4.438 4.340 -0.000 0.000 0.208 170 L C 1.287 178.158 176.870 0.001 0.000 1.085 170 L CA 1.296 56.137 54.840 0.002 0.000 0.755 170 L CB -0.087 41.972 42.059 -0.001 0.000 0.904 170 L HN 0.611 nan 8.230 nan 0.000 0.435 171 R N -0.500 119.999 120.500 -0.002 0.000 2.644 171 R HA 0.307 4.647 4.340 -0.000 0.000 0.257 171 R C -1.645 174.651 176.300 -0.006 0.000 1.082 171 R CA -0.638 55.460 56.100 -0.003 0.000 0.927 171 R CB 1.473 31.768 30.300 -0.008 0.000 1.258 171 R HN -0.191 nan 8.270 nan 0.000 0.459 172 I N 6.537 127.107 120.570 -0.001 0.000 2.312 172 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 172 I C 0.518 176.622 176.117 -0.022 0.000 1.031 172 I CA -0.305 60.993 61.300 -0.004 0.000 1.293 172 I CB 0.588 38.600 38.000 0.020 0.000 1.403 172 I HN 0.534 nan 8.210 nan 0.000 0.484 173 I N 4.015 124.556 120.570 -0.049 0.000 2.797 173 I HA 0.570 4.740 4.170 -0.000 0.000 0.307 173 I C -0.116 175.935 176.117 -0.110 0.000 1.033 173 I CA -0.976 60.277 61.300 -0.079 0.000 1.071 173 I CB 1.826 39.765 38.000 -0.101 0.000 1.255 173 I HN 0.250 nan 8.210 nan 0.000 0.445 174 N N 3.359 121.981 118.700 -0.129 0.000 2.492 174 N HA 0.060 4.800 4.740 -0.000 0.000 0.262 174 N C 0.605 176.021 175.510 -0.157 0.000 1.202 174 N CA 0.035 52.996 53.050 -0.149 0.000 0.926 174 N CB 1.026 39.439 38.487 -0.123 0.000 1.078 174 N HN 0.703 nan 8.380 nan 0.000 0.454 175 E N 2.142 122.244 120.200 -0.163 0.000 2.070 175 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 175 E C -0.813 175.737 176.600 -0.083 0.000 1.004 175 E CA 1.321 57.649 56.400 -0.120 0.000 0.805 175 E CB -0.530 29.094 29.700 -0.126 0.000 0.744 175 E HN 0.596 nan 8.360 nan 0.000 0.451 176 P HA -0.078 nan 4.420 nan 0.000 0.221 176 P C 1.098 178.350 177.300 -0.080 0.000 1.150 176 P CA 1.270 64.352 63.100 -0.030 0.000 0.800 176 P CB 0.040 31.741 31.700 0.002 0.000 0.787 177 T N 0.410 114.843 114.554 -0.202 0.000 2.708 177 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 177 T C 2.071 176.534 174.700 -0.395 0.000 1.037 177 T CA 1.853 63.651 62.100 -0.503 0.000 1.146 177 T CB -0.879 67.630 68.868 -0.598 0.000 0.865 177 T HN 0.075 nan 8.240 nan 0.000 0.435 178 A N 1.655 124.344 122.820 -0.219 0.000 1.883 178 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 178 A C 2.677 180.240 177.584 -0.035 0.000 1.186 178 A CA 2.081 54.050 52.037 -0.113 0.000 0.624 178 A CB -1.266 17.691 19.000 -0.071 0.000 0.822 178 A HN 0.521 nan 8.150 nan 0.000 0.444 179 A N -0.381 122.437 122.820 -0.004 0.000 1.940 179 A HA 0.112 4.432 4.320 -0.000 0.000 0.219 179 A C 2.468 180.150 177.584 0.163 0.000 1.176 179 A CA 2.265 54.349 52.037 0.079 0.000 0.631 179 A CB -0.915 18.149 19.000 0.107 0.000 0.814 179 A HN 1.099 nan 8.150 nan 0.000 0.446 180 A N -0.210 122.680 122.820 0.116 0.000 1.897 180 A HA 0.022 4.342 4.320 -0.000 0.000 0.215 180 A C 2.061 179.779 177.584 0.223 0.000 1.181 180 A CA 1.323 53.487 52.037 0.211 0.000 0.620 180 A CB -0.531 18.639 19.000 0.282 0.000 0.821 180 A HN 0.483 nan 8.150 nan 0.000 0.443 181 I N -0.050 120.590 120.570 0.116 0.000 2.394 181 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 181 I C 2.878 179.062 176.117 0.111 0.000 1.136 181 I CA 0.847 62.224 61.300 0.128 0.000 1.425 181 I CB -0.282 37.741 38.000 0.039 0.000 1.079 181 I HN 0.345 nan 8.210 nan 0.000 0.425 182 A N 0.317 123.171 122.820 0.057 0.000 1.902 182 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 182 A C 1.953 179.351 177.584 -0.310 0.000 1.181 182 A CA 1.571 53.549 52.037 -0.099 0.000 0.623 182 A CB -0.914 17.894 19.000 -0.320 0.000 0.818 182 A HN 0.493 nan 8.150 nan 0.000 0.443 183 Y N -0.859 119.415 120.300 -0.044 0.000 2.490 183 Y HA 0.326 4.876 4.550 -0.000 0.000 0.281 183 Y C 1.761 177.675 175.900 0.023 0.000 1.174 183 Y CA 0.419 58.498 58.100 -0.036 0.000 1.295 183 Y CB 0.124 38.565 38.460 -0.032 0.000 1.062 183 Y HN 0.470 nan 8.280 nan 0.000 0.522 184 G N 0.445 109.344 108.800 0.165 0.000 2.147 184 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.244 184 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.244 184 G C 0.705 175.681 174.900 0.128 0.000 1.005 184 G CA 0.415 45.596 45.100 0.135 0.000 0.713 184 G HN 0.452 nan 8.290 nan 0.000 0.515 185 L N 0.618 121.940 121.223 0.165 0.000 2.552 185 L HA 0.120 4.460 4.340 -0.000 0.000 0.227 185 L C 2.151 179.055 176.870 0.058 0.000 1.146 185 L CA 1.076 55.986 54.840 0.117 0.000 0.858 185 L CB -0.154 41.993 42.059 0.147 0.000 0.969 185 L HN 0.440 nan 8.230 nan 0.000 0.451 186 D N -0.559 119.907 120.400 0.110 0.000 2.339 186 D HA -0.093 4.547 4.640 -0.000 0.000 0.217 186 D C 1.691 177.981 176.300 -0.016 0.000 1.050 186 D CA 0.159 54.161 54.000 0.004 0.000 0.856 186 D CB 0.028 40.960 40.800 0.219 0.000 0.922 186 D HN 0.245 nan 8.370 nan 0.000 0.518 187 R N 0.199 120.705 120.500 0.010 0.000 2.334 187 R HA 0.066 4.406 4.340 -0.000 0.000 0.216 187 R C 1.477 177.768 176.300 -0.015 0.000 0.905 187 R CA 0.720 56.824 56.100 0.006 0.000 1.064 187 R CB 0.114 30.431 30.300 0.029 0.000 1.046 187 R HN 0.247 nan 8.270 nan 0.000 0.508 188 T N -2.186 112.346 114.554 -0.038 0.000 3.148 188 T HA 0.192 4.542 4.350 -0.000 0.000 0.253 188 T C 1.076 175.743 174.700 -0.055 0.000 1.134 188 T CA 0.296 62.369 62.100 -0.046 0.000 1.051 188 T CB 0.120 68.952 68.868 -0.061 0.000 0.959 188 T HN 0.361 nan 8.240 nan 0.000 0.525 189 G N 1.135 109.902 108.800 -0.055 0.000 2.645 189 G HA2 0.168 4.128 3.960 -0.000 0.000 0.239 189 G HA3 0.168 4.128 3.960 -0.000 0.000 0.239 189 G C 0.019 174.878 174.900 -0.067 0.000 1.331 189 G CA -0.192 44.877 45.100 -0.052 0.000 0.890 189 G HN 0.998 nan 8.290 nan 0.000 0.572 190 K N -0.338 120.030 120.400 -0.054 0.000 2.414 190 K HA 0.710 5.030 4.320 -0.000 0.000 0.272 190 K C 1.600 178.160 176.600 -0.066 0.000 0.993 190 K CA 1.381 57.634 56.287 -0.056 0.000 0.964 190 K CB 0.168 32.644 32.500 -0.040 0.000 0.925 190 K HN 2.846 nan 8.250 nan 0.000 0.487 191 G N 0.362 109.119 108.800 -0.071 0.000 2.906 191 G HA2 0.005 3.965 3.960 -0.000 0.000 0.686 191 G HA3 0.005 3.965 3.960 -0.000 0.000 0.686 191 G C -0.674 174.156 174.900 -0.117 0.000 1.170 191 G CA -0.202 44.849 45.100 -0.082 0.000 0.775 191 G HN 1.013 nan 8.290 nan 0.000 0.630 192 E N 1.080 121.214 120.200 -0.110 0.000 2.180 192 E HA 0.426 4.776 4.350 -0.000 0.000 0.283 192 E C 0.350 176.822 176.600 -0.214 0.000 1.061 192 E CA -0.516 55.812 56.400 -0.120 0.000 0.861 192 E CB 0.420 30.085 29.700 -0.058 0.000 1.056 192 E HN 0.365 nan 8.360 nan 0.000 0.407 193 R N 3.677 124.037 120.500 -0.234 0.000 2.387 193 R HA 0.332 4.672 4.340 -0.000 0.000 0.314 193 R C -0.883 175.377 176.300 -0.067 0.000 0.958 193 R CA -0.867 55.034 56.100 -0.332 0.000 0.846 193 R CB 1.187 31.323 30.300 -0.274 0.000 1.147 193 R HN 0.531 nan 8.270 nan 0.000 0.447 194 N N 2.346 121.155 118.700 0.183 0.000 2.414 194 N HA 0.207 4.947 4.740 -0.000 0.000 0.256 194 N C -0.466 175.127 175.510 0.139 0.000 1.029 194 N CA -0.232 52.931 53.050 0.189 0.000 0.948 194 N CB 1.925 40.543 38.487 0.218 0.000 1.102 194 N HN 0.171 nan 8.380 nan 0.000 0.496 195 V N 2.672 122.639 119.914 0.089 0.000 2.459 195 V HA 0.418 4.538 4.120 -0.000 0.000 0.295 195 V C 0.167 176.297 176.094 0.060 0.000 1.029 195 V CA -0.955 61.383 62.300 0.063 0.000 0.874 195 V CB 2.018 33.898 31.823 0.096 0.000 0.985 195 V HN 0.488 nan 8.190 nan 0.000 0.438 196 L N 5.728 126.956 121.223 0.010 0.000 2.287 196 L HA 0.673 5.013 4.340 -0.000 0.000 0.287 196 L C -1.081 175.832 176.870 0.072 0.000 1.022 196 L CA -0.422 54.446 54.840 0.047 0.000 0.814 196 L CB 1.190 43.273 42.059 0.038 0.000 1.217 196 L HN 0.545 nan 8.230 nan 0.000 0.420 197 I N 5.610 126.246 120.570 0.110 0.000 2.321 197 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 197 I C -0.630 175.610 176.117 0.204 0.000 0.998 197 I CA 0.068 61.450 61.300 0.137 0.000 1.227 197 I CB 1.176 39.238 38.000 0.102 0.000 1.368 197 I HN 0.404 nan 8.210 nan 0.000 0.466 198 F N 6.252 126.265 119.950 0.105 0.000 2.332 198 F HA 0.435 4.962 4.527 -0.000 0.000 0.368 198 F C -0.248 175.678 175.800 0.211 0.000 1.110 198 F CA -0.468 57.651 58.000 0.198 0.000 1.087 198 F CB 0.554 39.667 39.000 0.189 0.000 1.235 198 F HN 0.409 nan 8.300 nan 0.000 0.470 199 D N 7.091 127.553 120.400 0.104 0.000 2.464 199 D HA 0.273 4.913 4.640 -0.000 0.000 0.243 199 D C -1.833 174.560 176.300 0.155 0.000 1.104 199 D CA -0.260 53.826 54.000 0.143 0.000 0.883 199 D CB 1.070 41.936 40.800 0.109 0.000 1.050 199 D HN 0.538 nan 8.370 nan 0.000 0.524 200 L N 3.539 124.811 121.223 0.081 0.000 2.406 200 L HA 0.856 5.196 4.340 -0.000 0.000 0.270 200 L C -0.561 176.314 176.870 0.009 0.000 0.982 200 L CA 0.098 54.902 54.840 -0.061 0.000 0.843 200 L CB 1.609 43.459 42.059 -0.349 0.000 1.225 200 L HN 0.437 nan 8.230 nan 0.000 0.412 201 G N 1.983 110.798 108.800 0.026 0.000 2.429 201 G HA2 0.501 4.461 3.960 -0.000 0.000 0.300 201 G HA3 0.501 4.461 3.960 -0.000 0.000 0.300 201 G C 0.017 174.953 174.900 0.062 0.000 1.598 201 G CA 0.028 45.144 45.100 0.027 0.000 0.863 201 G HN 1.279 nan 8.290 nan 0.000 0.614 202 G N -0.660 108.175 108.800 0.057 0.000 2.246 202 G HA2 0.332 4.292 3.960 -0.000 0.000 0.273 202 G HA3 0.332 4.292 3.960 -0.000 0.000 0.273 202 G C 1.866 176.848 174.900 0.136 0.000 1.055 202 G CA 1.322 46.485 45.100 0.105 0.000 0.851 202 G HN 2.862 nan 8.290 nan 0.000 0.500 203 G N -1.923 106.942 108.800 0.108 0.000 2.175 203 G HA2 0.074 4.034 3.960 -0.000 0.000 0.265 203 G HA3 0.074 4.034 3.960 -0.000 0.000 0.265 203 G C 0.671 175.691 174.900 0.199 0.000 0.979 203 G CA 1.634 46.823 45.100 0.147 0.000 0.663 203 G HN 2.579 nan 8.290 nan 0.000 0.533 204 T N -2.329 112.327 114.554 0.169 0.000 2.856 204 T HA 0.694 5.043 4.350 -0.000 0.000 0.283 204 T C -1.042 173.793 174.700 0.225 0.000 1.008 204 T CA -1.003 61.214 62.100 0.193 0.000 0.997 204 T CB 2.693 71.674 68.868 0.187 0.000 0.992 204 T HN 0.945 nan 8.240 nan 0.000 0.454 205 F N 2.078 122.031 119.950 0.006 0.000 2.612 205 F HA 0.482 5.009 4.527 -0.000 0.000 0.332 205 F C -1.624 174.132 175.800 -0.073 0.000 1.167 205 F CA -1.763 56.192 58.000 -0.076 0.000 0.970 205 F CB 1.449 40.387 39.000 -0.103 0.000 1.234 205 F HN 0.648 nan 8.300 nan 0.000 0.453 206 D N 5.736 126.125 120.400 -0.018 0.000 2.593 206 D HA 0.394 5.034 4.640 -0.000 0.000 0.251 206 D C -0.940 175.196 176.300 -0.272 0.000 1.140 206 D CA -0.164 53.742 54.000 -0.157 0.000 0.855 206 D CB 3.061 43.892 40.800 0.052 0.000 1.267 206 D HN 0.162 nan 8.370 nan 0.000 0.532 207 V N 1.908 121.594 119.914 -0.379 0.000 2.398 207 V HA 0.387 4.507 4.120 -0.000 0.000 0.286 207 V C 0.127 176.186 176.094 -0.057 0.000 1.026 207 V CA -0.335 61.839 62.300 -0.209 0.000 0.868 207 V CB 1.620 33.292 31.823 -0.252 0.000 0.982 207 V HN 0.452 nan 8.190 nan 0.000 0.443 208 S N 5.645 121.356 115.700 0.018 0.000 2.500 208 S HA 0.691 5.161 4.470 -0.000 0.000 0.301 208 S C -0.527 174.118 174.600 0.076 0.000 1.092 208 S CA -0.468 57.761 58.200 0.049 0.000 1.030 208 S CB 1.567 64.798 63.200 0.052 0.000 1.031 208 S HN 0.530 nan 8.310 nan 0.000 0.483 209 I N 3.667 124.286 120.570 0.082 0.000 2.339 209 I HA 0.414 4.584 4.170 -0.000 0.000 0.290 209 I C -0.812 175.366 176.117 0.101 0.000 0.994 209 I CA -0.575 60.782 61.300 0.095 0.000 1.191 209 I CB 1.044 39.104 38.000 0.100 0.000 1.343 209 I HN 0.342 nan 8.210 nan 0.000 0.458 210 L N 4.901 126.196 121.223 0.120 0.000 2.330 210 L HA 0.603 4.943 4.340 -0.000 0.000 0.271 210 L C 0.030 176.969 176.870 0.115 0.000 1.013 210 L CA -0.635 54.296 54.840 0.150 0.000 0.816 210 L CB 1.958 44.171 42.059 0.256 0.000 1.287 210 L HN 0.413 nan 8.230 nan 0.000 0.435 211 T N 2.482 117.089 114.554 0.088 0.000 2.823 211 T HA 0.721 5.071 4.350 -0.000 0.000 0.279 211 T C -0.529 174.131 174.700 -0.067 0.000 0.998 211 T CA -0.294 61.819 62.100 0.021 0.000 0.994 211 T CB 0.638 69.519 68.868 0.022 0.000 0.960 211 T HN 0.322 nan 8.240 nan 0.000 0.448 212 I N 3.209 123.674 120.570 -0.175 0.000 2.509 212 I HA 0.592 4.762 4.170 -0.000 0.000 0.293 212 I C -0.865 175.094 176.117 -0.263 0.000 1.020 212 I CA -0.869 60.200 61.300 -0.385 0.000 1.088 212 I CB 2.170 39.808 38.000 -0.603 0.000 1.267 212 I HN 0.451 nan 8.210 nan 0.000 0.430 213 D N 5.225 125.474 120.400 -0.252 0.000 2.591 213 D HA 0.141 4.780 4.640 -0.000 0.000 0.222 213 D C -0.560 175.656 176.300 -0.140 0.000 1.360 213 D CA 0.038 53.942 54.000 -0.161 0.000 0.967 213 D CB 0.999 41.735 40.800 -0.106 0.000 1.456 213 D HN 0.602 nan 8.370 nan 0.000 0.588 214 D N 3.301 123.627 120.400 -0.123 0.000 2.746 214 D HA -0.155 4.485 4.640 -0.000 0.000 0.236 214 D C 1.012 177.257 176.300 -0.092 0.000 1.129 214 D CA 2.114 56.062 54.000 -0.086 0.000 0.691 214 D CB -1.100 39.666 40.800 -0.057 0.000 1.077 214 D HN 1.012 nan 8.370 nan 0.000 0.432 215 G N -0.783 107.929 108.800 -0.147 0.000 2.189 215 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.267 215 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.267 215 G C 0.401 175.216 174.900 -0.143 0.000 0.975 215 G CA 0.490 45.506 45.100 -0.140 0.000 0.644 215 G HN 0.513 nan 8.290 nan 0.000 0.537 216 I N 1.001 121.469 120.570 -0.170 0.000 2.315 216 I HA 0.493 4.663 4.170 -0.000 0.000 0.291 216 I C 0.147 176.174 176.117 -0.151 0.000 1.006 216 I CA -1.469 59.792 61.300 -0.065 0.000 1.265 216 I CB 0.272 38.257 38.000 -0.024 0.000 1.387 216 I HN -0.057 nan 8.210 nan 0.000 0.475 217 F N 4.511 124.465 119.950 0.006 0.000 2.394 217 F HA 0.362 4.889 4.527 -0.000 0.000 0.340 217 F C 0.829 176.637 175.800 0.014 0.000 1.105 217 F CA -0.346 57.660 58.000 0.011 0.000 1.124 217 F CB 1.015 40.022 39.000 0.013 0.000 1.145 217 F HN 0.439 nan 8.300 nan 0.000 0.505 218 E N 2.365 122.668 120.200 0.171 0.000 2.199 218 E HA 0.430 4.780 4.350 -0.000 0.000 0.265 218 E C -1.516 175.158 176.600 0.124 0.000 0.882 218 E CA -0.752 55.720 56.400 0.120 0.000 0.759 218 E CB 1.839 31.580 29.700 0.069 0.000 1.148 218 E HN 0.389 nan 8.360 nan 0.000 0.412 219 V N 5.599 125.576 119.914 0.105 0.000 2.415 219 V HA 0.023 4.143 4.120 -0.000 0.000 0.267 219 V C 0.991 177.132 176.094 0.079 0.000 1.042 219 V CA 0.314 62.669 62.300 0.092 0.000 1.000 219 V CB 0.890 32.759 31.823 0.077 0.000 1.015 219 V HN 0.718 nan 8.190 nan 0.000 0.478 220 K N 3.457 123.905 120.400 0.080 0.000 2.276 220 K HA 0.522 4.842 4.320 -0.000 0.000 0.198 220 K C 0.405 177.044 176.600 0.065 0.000 1.052 220 K CA 0.934 57.263 56.287 0.070 0.000 0.984 220 K CB 0.601 33.144 32.500 0.073 0.000 0.836 220 K HN 0.847 nan 8.250 nan 0.000 0.490 221 A N -0.329 122.532 122.820 0.068 0.000 2.582 221 A HA 0.498 4.818 4.320 -0.000 0.000 0.297 221 A C -1.131 176.487 177.584 0.057 0.000 1.059 221 A CA -0.622 51.450 52.037 0.059 0.000 0.705 221 A CB 0.930 19.963 19.000 0.056 0.000 1.279 221 A HN 0.098 nan 8.150 nan 0.000 0.404 222 T N -0.969 113.615 114.554 0.051 0.000 2.876 222 T HA 0.889 5.239 4.350 -0.000 0.000 0.289 222 T C -0.475 174.220 174.700 -0.008 0.000 1.014 222 T CA -0.099 62.028 62.100 0.046 0.000 0.986 222 T CB 1.784 70.723 68.868 0.119 0.000 1.021 222 T HN 2.271 nan 8.240 nan 0.000 0.458 223 A N 1.551 124.330 122.820 -0.068 0.000 2.414 223 A HA 0.796 5.116 4.320 -0.000 0.000 0.286 223 A C -0.013 177.428 177.584 -0.239 0.000 1.073 223 A CA -0.655 51.300 52.037 -0.136 0.000 0.727 223 A CB 0.977 19.895 19.000 -0.137 0.000 1.215 223 A HN 1.415 nan 8.150 nan 0.000 0.430 224 G N 0.435 109.109 108.800 -0.211 0.000 2.603 224 G HA2 0.481 4.441 3.960 -0.000 0.000 0.324 224 G HA3 0.481 4.441 3.960 -0.000 0.000 0.324 224 G C 0.149 174.948 174.900 -0.169 0.000 1.178 224 G CA 0.483 45.449 45.100 -0.223 0.000 1.023 224 G HN 0.878 nan 8.290 nan 0.000 0.482 225 D N 1.742 122.029 120.400 -0.188 0.000 2.400 225 D HA 0.249 4.889 4.640 -0.000 0.000 0.243 225 D C 1.806 178.159 176.300 0.088 0.000 1.184 225 D CA 0.767 54.757 54.000 -0.017 0.000 0.853 225 D CB -0.732 40.113 40.800 0.074 0.000 0.944 225 D HN 0.519 nan 8.370 nan 0.000 0.501 226 T N -0.740 113.846 114.554 0.053 0.000 11.331 226 T HA -0.361 3.989 4.350 -0.000 0.000 0.419 226 T C 0.786 175.604 174.700 0.195 0.000 1.441 226 T CA 1.903 64.058 62.100 0.092 0.000 2.412 226 T CB -1.165 67.721 68.868 0.031 0.000 2.900 226 T HN 0.864 nan 8.240 nan 0.000 0.995 227 H N 0.686 119.792 119.070 0.059 0.000 2.762 227 H HA 0.612 5.168 4.556 -0.000 0.000 0.310 227 H C -1.292 174.078 175.328 0.071 0.000 1.004 227 H CA -0.841 55.239 56.048 0.053 0.000 1.267 227 H CB 0.669 30.436 29.762 0.009 0.000 1.437 227 H HN 0.247 nan 8.280 nan 0.000 0.498 228 L N 3.374 124.512 121.223 -0.141 0.000 2.700 228 L HA 0.401 4.741 4.340 -0.000 0.000 0.255 228 L C -0.593 176.230 176.870 -0.079 0.000 0.933 228 L CA 0.632 55.384 54.840 -0.146 0.000 0.920 228 L CB 1.844 43.886 42.059 -0.029 0.000 1.472 228 L HN 0.789 nan 8.230 nan 0.000 0.426 229 G N 2.166 110.982 108.800 0.027 0.000 3.035 229 G HA2 0.490 4.450 3.960 -0.000 0.000 0.214 229 G HA3 0.490 4.450 3.960 -0.000 0.000 0.214 229 G C -0.159 174.760 174.900 0.032 0.000 1.063 229 G CA 0.043 45.156 45.100 0.021 0.000 1.109 229 G HN 1.536 nan 8.290 nan 0.000 0.563 230 G N -0.906 107.985 108.800 0.151 0.000 3.078 230 G HA2 0.742 4.702 3.960 -0.000 0.000 0.131 230 G HA3 0.742 4.702 3.960 -0.000 0.000 0.131 230 G C 0.746 175.758 174.900 0.187 0.000 1.219 230 G CA 1.432 46.606 45.100 0.124 0.000 1.319 230 G HN 1.296 nan 8.290 nan 0.000 0.653 231 E N 0.100 120.372 120.200 0.120 0.000 2.418 231 E HA 0.137 4.487 4.350 -0.000 0.000 0.197 231 E C 1.901 178.547 176.600 0.077 0.000 1.026 231 E CA 2.166 58.628 56.400 0.103 0.000 0.862 231 E CB -1.388 28.362 29.700 0.082 0.000 0.799 231 E HN 0.772 nan 8.360 nan 0.000 0.518 232 D N -0.337 120.079 120.400 0.027 0.000 2.117 232 D HA 0.013 4.653 4.640 -0.000 0.000 0.198 232 D C 1.831 178.028 176.300 -0.172 0.000 0.982 232 D CA 1.201 55.123 54.000 -0.129 0.000 0.828 232 D CB -0.680 39.941 40.800 -0.298 0.000 0.967 232 D HN 0.496 nan 8.370 nan 0.000 0.464 233 F N 1.432 121.352 119.950 -0.049 0.000 2.134 233 F HA 0.026 4.553 4.527 -0.000 0.000 0.299 233 F C 2.304 178.176 175.800 0.120 0.000 1.097 233 F CA 1.236 59.249 58.000 0.020 0.000 1.264 233 F CB -0.323 38.726 39.000 0.082 0.000 1.001 233 F HN 0.024 nan 8.300 nan 0.000 0.479 234 D N 0.197 120.765 120.400 0.280 0.000 2.123 234 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 234 D C 1.817 178.207 176.300 0.152 0.000 0.992 234 D CA 1.367 55.483 54.000 0.193 0.000 0.833 234 D CB -0.718 40.164 40.800 0.137 0.000 0.954 234 D HN 0.401 nan 8.370 nan 0.000 0.455 235 N N 0.028 118.786 118.700 0.097 0.000 2.188 235 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 235 N C 1.832 177.378 175.510 0.061 0.000 1.018 235 N CA 0.412 53.498 53.050 0.060 0.000 0.858 235 N CB 0.240 38.736 38.487 0.014 0.000 0.989 235 N HN 0.029 nan 8.380 nan 0.000 0.426 236 R N 1.181 121.707 120.500 0.043 0.000 2.080 236 R HA -0.078 4.262 4.340 -0.000 0.000 0.236 236 R C 2.267 178.627 176.300 0.101 0.000 1.137 236 R CA 0.861 56.979 56.100 0.030 0.000 0.943 236 R CB -1.177 29.104 30.300 -0.032 0.000 0.846 236 R HN 0.314 nan 8.270 nan 0.000 0.431 237 L N 0.411 121.746 121.223 0.186 0.000 2.042 237 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 237 L C 2.557 179.627 176.870 0.333 0.000 1.076 237 L CA 1.052 56.048 54.840 0.261 0.000 0.749 237 L CB -0.517 41.759 42.059 0.363 0.000 0.893 237 L HN -0.051 nan 8.230 nan 0.000 0.432 238 V N -0.023 120.048 119.914 0.261 0.000 2.295 238 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 238 V C 2.241 178.438 176.094 0.171 0.000 1.049 238 V CA 1.928 64.365 62.300 0.229 0.000 1.024 238 V CB -0.673 31.228 31.823 0.130 0.000 0.648 238 V HN 0.495 nan 8.190 nan 0.000 0.447 239 N N -0.393 118.373 118.700 0.111 0.000 2.120 239 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 239 N C 1.839 177.389 175.510 0.067 0.000 1.024 239 N CA 1.868 54.957 53.050 0.065 0.000 0.852 239 N CB -0.533 37.978 38.487 0.039 0.000 1.003 239 N HN 0.726 nan 8.380 nan 0.000 0.424 240 H N -0.109 118.934 119.070 -0.046 0.000 2.319 240 H HA -0.054 4.502 4.556 -0.000 0.000 0.299 240 H C 1.534 176.788 175.328 -0.123 0.000 1.092 240 H CA 1.746 57.702 56.048 -0.153 0.000 1.302 240 H CB -0.321 29.249 29.762 -0.319 0.000 1.373 240 H HN 0.095 nan 8.280 nan 0.000 0.497 241 F N -0.717 119.269 119.950 0.061 0.000 2.293 241 F HA -0.024 4.503 4.527 -0.000 0.000 0.297 241 F C 2.605 178.385 175.800 -0.034 0.000 1.089 241 F CA 0.702 58.754 58.000 0.086 0.000 1.377 241 F CB -0.610 38.573 39.000 0.305 0.000 1.051 241 F HN 0.040 nan 8.300 nan 0.000 0.511 242 V N 0.006 119.978 119.914 0.097 0.000 2.392 242 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 242 V C 2.423 178.510 176.094 -0.012 0.000 1.059 242 V CA 2.154 64.434 62.300 -0.033 0.000 1.051 242 V CB -0.490 31.304 31.823 -0.049 0.000 0.658 242 V HN 0.223 nan 8.190 nan 0.000 0.455 243 E N 0.366 120.559 120.200 -0.011 0.000 2.047 243 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 243 E C 2.198 178.796 176.600 -0.003 0.000 0.987 243 E CA 1.427 57.814 56.400 -0.020 0.000 0.799 243 E CB -0.269 29.405 29.700 -0.044 0.000 0.752 243 E HN 0.596 nan 8.360 nan 0.000 0.449 244 E N -0.613 119.590 120.200 0.006 0.000 2.065 244 E HA -0.232 4.118 4.350 -0.000 0.000 0.201 244 E C 2.002 178.675 176.600 0.122 0.000 1.016 244 E CA 1.446 57.910 56.400 0.107 0.000 0.818 244 E CB -0.389 29.535 29.700 0.373 0.000 0.749 244 E HN 0.328 nan 8.360 nan 0.000 0.453 245 F N 1.401 121.304 119.950 -0.079 0.000 2.134 245 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 245 F C 2.719 178.491 175.800 -0.047 0.000 1.097 245 F CA 2.410 60.333 58.000 -0.128 0.000 1.264 245 F CB -0.236 38.521 39.000 -0.405 0.000 1.001 245 F HN -0.073 nan 8.300 nan 0.000 0.479 246 K N 0.485 120.981 120.400 0.159 0.000 2.103 246 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 246 K C 2.140 178.746 176.600 0.011 0.000 1.048 246 K CA 1.881 58.215 56.287 0.078 0.000 0.930 246 K CB -1.032 31.488 32.500 0.033 0.000 0.716 246 K HN 0.471 nan 8.250 nan 0.000 0.444 247 R N -0.223 120.266 120.500 -0.019 0.000 2.052 247 R HA -0.071 4.269 4.340 -0.000 0.000 0.226 247 R C 3.037 179.273 176.300 -0.106 0.000 1.145 247 R CA 1.876 57.949 56.100 -0.045 0.000 0.952 247 R CB -0.252 30.029 30.300 -0.032 0.000 0.847 247 R HN 0.448 nan 8.270 nan 0.000 0.431 248 K N 0.338 120.611 120.400 -0.211 0.000 2.002 248 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 248 K C 1.792 178.134 176.600 -0.429 0.000 1.048 248 K CA 1.847 57.901 56.287 -0.388 0.000 0.930 248 K CB -1.044 31.082 32.500 -0.625 0.000 0.714 248 K HN 0.470 nan 8.250 nan 0.000 0.438 249 H N -1.065 117.882 119.070 -0.205 0.000 2.551 249 H HA 0.224 4.780 4.556 -0.000 0.000 0.271 249 H C 1.254 176.544 175.328 -0.063 0.000 0.984 249 H CA 0.824 56.757 56.048 -0.192 0.000 1.164 249 H CB 0.260 29.768 29.762 -0.423 0.000 1.437 249 H HN 0.610 nan 8.280 nan 0.000 0.550 250 K N 0.110 120.527 120.400 0.028 0.000 3.071 250 K HA -0.153 4.167 4.320 -0.000 0.000 0.265 250 K C 0.322 176.986 176.600 0.107 0.000 1.060 250 K CA 1.580 57.899 56.287 0.054 0.000 0.767 250 K CB -3.048 29.477 32.500 0.043 0.000 1.241 250 K HN 0.889 nan 8.250 nan 0.000 0.486 251 K N 0.533 121.032 120.400 0.164 0.000 2.464 251 K HA 0.693 5.013 4.320 -0.000 0.000 0.253 251 K C -0.910 175.759 176.600 0.115 0.000 0.933 251 K CA -0.136 56.276 56.287 0.208 0.000 0.801 251 K CB 1.727 34.481 32.500 0.423 0.000 1.271 251 K HN 0.787 nan 8.250 nan 0.000 0.430 252 D N 1.128 121.506 120.400 -0.037 0.000 2.233 252 D HA 0.354 4.994 4.640 -0.000 0.000 0.240 252 D C 0.845 176.881 176.300 -0.440 0.000 1.074 252 D CA -0.520 53.386 54.000 -0.158 0.000 0.838 252 D CB 0.984 41.731 40.800 -0.087 0.000 1.124 252 D HN 0.534 nan 8.370 nan 0.000 0.475 253 I N 0.486 120.734 120.570 -0.536 0.000 3.956 253 I HA 0.168 4.338 4.170 -0.000 0.000 0.333 253 I C 1.288 177.189 176.117 -0.361 0.000 1.302 253 I CA -0.361 60.508 61.300 -0.719 0.000 1.122 253 I CB 0.324 37.791 38.000 -0.890 0.000 1.013 253 I HN 0.103 nan 8.210 nan 0.000 0.405 254 S N 1.627 117.188 115.700 -0.232 0.000 2.372 254 S HA -0.277 4.193 4.470 -0.000 0.000 0.227 254 S C 1.897 176.436 174.600 -0.101 0.000 1.044 254 S CA 2.384 60.504 58.200 -0.134 0.000 1.050 254 S CB -0.457 62.690 63.200 -0.089 0.000 0.901 254 S HN 0.825 nan 8.310 nan 0.000 0.447 255 Q N 0.953 120.697 119.800 -0.093 0.000 2.399 255 Q HA 0.354 4.694 4.340 -0.000 0.000 0.307 255 Q C -0.092 175.888 176.000 -0.033 0.000 0.933 255 Q CA -0.237 55.537 55.803 -0.048 0.000 0.995 255 Q CB -0.519 28.203 28.738 -0.027 0.000 1.191 255 Q HN 0.340 nan 8.270 nan 0.000 0.426 256 N N 0.200 118.869 118.700 -0.052 0.000 2.682 256 N HA 0.267 5.007 4.740 -0.000 0.000 0.252 256 N C 1.077 176.578 175.510 -0.016 0.000 1.081 256 N CA 0.643 53.686 53.050 -0.012 0.000 0.844 256 N CB 1.260 39.746 38.487 -0.002 0.000 1.167 256 N HN 0.405 nan 8.380 nan 0.000 0.523 257 K N 2.159 122.558 120.400 -0.002 0.000 2.059 257 K HA -0.264 4.056 4.320 -0.000 0.000 0.212 257 K C 2.200 178.799 176.600 -0.002 0.000 1.050 257 K CA 2.416 58.702 56.287 -0.002 0.000 0.927 257 K CB -1.041 31.462 32.500 0.005 0.000 0.714 257 K HN 0.641 nan 8.250 nan 0.000 0.447 258 R N 0.045 120.547 120.500 0.004 0.000 2.073 258 R HA 0.442 4.782 4.340 -0.000 0.000 0.229 258 R C 2.842 179.140 176.300 -0.004 0.000 1.120 258 R CA 1.767 57.870 56.100 0.004 0.000 0.967 258 R CB -1.400 28.906 30.300 0.010 0.000 0.862 258 R HN 0.880 nan 8.270 nan 0.000 0.436 259 A N 0.632 123.447 122.820 -0.008 0.000 1.940 259 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 259 A C 2.560 180.108 177.584 -0.060 0.000 1.176 259 A CA 1.766 53.783 52.037 -0.034 0.000 0.631 259 A CB -0.548 18.427 19.000 -0.040 0.000 0.814 259 A HN 0.337 nan 8.150 nan 0.000 0.446 260 V N 0.221 120.101 119.914 -0.056 0.000 2.261 260 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 260 V C 2.671 178.755 176.094 -0.015 0.000 1.047 260 V CA 2.305 64.578 62.300 -0.045 0.000 1.015 260 V CB -0.853 30.947 31.823 -0.037 0.000 0.642 260 V HN 0.645 nan 8.190 nan 0.000 0.446 261 R N 0.593 121.089 120.500 -0.007 0.000 2.117 261 R HA -0.140 4.200 4.340 -0.000 0.000 0.243 261 R C 2.271 178.572 176.300 0.001 0.000 1.143 261 R CA 1.630 57.732 56.100 0.003 0.000 0.968 261 R CB -0.587 29.716 30.300 0.006 0.000 0.863 261 R HN 0.401 nan 8.270 nan 0.000 0.444 262 R N -0.147 120.348 120.500 -0.007 0.000 2.062 262 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 262 R C 2.235 178.528 176.300 -0.011 0.000 1.136 262 R CA 1.442 57.536 56.100 -0.010 0.000 0.948 262 R CB -0.989 29.304 30.300 -0.012 0.000 0.845 262 R HN 0.275 nan 8.270 nan 0.000 0.430 263 L N 1.633 122.847 121.223 -0.015 0.000 2.127 263 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 263 L C 2.576 179.463 176.870 0.029 0.000 1.089 263 L CA 1.630 56.470 54.840 0.001 0.000 0.757 263 L CB -0.386 41.664 42.059 -0.015 0.000 0.899 263 L HN 0.047 nan 8.230 nan 0.000 0.434 264 R N -1.189 119.329 120.500 0.030 0.000 2.062 264 R HA -0.154 4.186 4.340 -0.000 0.000 0.231 264 R C 2.078 178.399 176.300 0.034 0.000 1.136 264 R CA 2.021 58.150 56.100 0.048 0.000 0.948 264 R CB -0.601 29.723 30.300 0.041 0.000 0.845 264 R HN 0.377 nan 8.270 nan 0.000 0.430 265 T N 0.944 115.507 114.554 0.014 0.000 2.653 265 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 265 T C 1.800 176.493 174.700 -0.012 0.000 1.035 265 T CA 1.675 63.776 62.100 0.001 0.000 1.154 265 T CB -0.398 68.466 68.868 -0.006 0.000 0.862 265 T HN 0.513 nan 8.240 nan 0.000 0.441 266 A N 0.419 123.226 122.820 -0.022 0.000 1.908 266 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 266 A C 2.711 180.272 177.584 -0.039 0.000 1.181 266 A CA 1.711 53.717 52.037 -0.052 0.000 0.627 266 A CB -1.249 17.701 19.000 -0.082 0.000 0.818 266 A HN 0.665 nan 8.150 nan 0.000 0.445 267 C N -0.739 118.570 119.300 0.015 0.000 2.435 267 C HA -0.032 4.428 4.460 -0.000 0.000 0.279 267 C C 2.597 177.608 174.990 0.034 0.000 1.321 267 C CA 0.945 60.010 59.018 0.079 0.000 1.752 267 C CB -1.274 26.581 27.740 0.191 0.000 1.959 267 C HN 0.689 nan 8.230 nan 0.000 0.500 268 E N 0.827 121.040 120.200 0.020 0.000 2.051 268 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 268 E C 2.714 179.290 176.600 -0.039 0.000 0.991 268 E CA 1.695 58.093 56.400 -0.002 0.000 0.799 268 E CB -0.240 29.465 29.700 0.008 0.000 0.748 268 E HN 0.661 nan 8.360 nan 0.000 0.449 269 R N 1.223 121.700 120.500 -0.039 0.000 2.094 269 R HA -0.095 4.245 4.340 -0.000 0.000 0.239 269 R C 2.367 178.624 176.300 -0.073 0.000 1.137 269 R CA 1.932 58.000 56.100 -0.053 0.000 0.943 269 R CB -1.726 28.543 30.300 -0.052 0.000 0.850 269 R HN 0.285 nan 8.270 nan 0.000 0.433 270 A N 0.967 123.744 122.820 -0.072 0.000 1.883 270 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 270 A C 2.353 179.840 177.584 -0.162 0.000 1.186 270 A CA 2.273 54.260 52.037 -0.084 0.000 0.624 270 A CB -0.563 18.416 19.000 -0.034 0.000 0.822 270 A HN 0.674 nan 8.150 nan 0.000 0.444 271 K N -0.556 119.709 120.400 -0.225 0.000 2.015 271 K HA -0.284 4.036 4.320 -0.000 0.000 0.216 271 K C 2.457 178.878 176.600 -0.299 0.000 1.052 271 K CA 2.512 58.537 56.287 -0.437 0.000 0.937 271 K CB -0.424 31.885 32.500 -0.318 0.000 0.719 271 K HN 0.390 nan 8.250 nan 0.000 0.446 272 R N 0.473 120.873 120.500 -0.167 0.000 2.103 272 R HA -0.139 4.201 4.340 -0.000 0.000 0.242 272 R C 2.364 178.605 176.300 -0.098 0.000 1.142 272 R CA 2.469 58.502 56.100 -0.111 0.000 0.960 272 R CB -2.054 28.199 30.300 -0.079 0.000 0.858 272 R HN 0.554 nan 8.270 nan 0.000 0.439 273 T N 1.561 116.057 114.554 -0.096 0.000 2.720 273 T HA -0.064 4.286 4.350 -0.000 0.000 0.268 273 T C 1.999 176.657 174.700 -0.070 0.000 1.037 273 T CA 1.466 63.522 62.100 -0.072 0.000 1.144 273 T CB -0.282 68.549 68.868 -0.062 0.000 0.864 273 T HN 0.384 nan 8.240 nan 0.000 0.444 274 L N 1.156 122.316 121.223 -0.104 0.000 2.456 274 L HA -0.019 4.321 4.340 -0.000 0.000 0.224 274 L C 2.509 179.359 176.870 -0.034 0.000 1.148 274 L CA 0.471 55.267 54.840 -0.075 0.000 0.825 274 L CB -0.553 41.429 42.059 -0.128 0.000 0.937 274 L HN 0.223 nan 8.230 nan 0.000 0.450 275 S N -0.693 114.980 115.700 -0.045 0.000 2.453 275 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 275 S C 1.838 176.425 174.600 -0.023 0.000 1.005 275 S CA 1.356 59.542 58.200 -0.023 0.000 0.949 275 S CB 0.074 63.256 63.200 -0.030 0.000 0.774 275 S HN 0.553 nan 8.310 nan 0.000 0.510 276 S N -0.491 115.194 115.700 -0.026 0.000 2.604 276 S HA 0.339 4.809 4.470 -0.000 0.000 0.235 276 S C 0.365 174.954 174.600 -0.017 0.000 1.043 276 S CA -0.523 57.664 58.200 -0.022 0.000 0.997 276 S CB 0.712 63.898 63.200 -0.024 0.000 0.956 276 S HN 0.153 nan 8.310 nan 0.000 0.535 277 S N 1.688 117.378 115.700 -0.017 0.000 2.568 277 S HA 0.455 4.925 4.470 -0.000 0.000 0.293 277 S C 0.812 175.412 174.600 -0.000 0.000 1.089 277 S CA -0.529 57.665 58.200 -0.010 0.000 0.945 277 S CB 1.818 65.011 63.200 -0.013 0.000 1.077 277 S HN 0.424 nan 8.310 nan 0.000 0.485 278 T N -1.051 113.506 114.554 0.006 0.000 3.113 278 T HA 0.096 4.446 4.350 -0.000 0.000 0.256 278 T C 0.312 175.030 174.700 0.029 0.000 1.131 278 T CA 0.208 62.319 62.100 0.018 0.000 1.074 278 T CB -0.255 68.622 68.868 0.014 0.000 0.944 278 T HN 0.639 nan 8.240 nan 0.000 0.516 279 Q N 0.260 120.073 119.800 0.022 0.000 2.482 279 Q HA 0.733 5.073 4.340 -0.000 0.000 0.286 279 Q C -2.066 173.944 176.000 0.016 0.000 1.007 279 Q CA -1.304 54.519 55.803 0.032 0.000 0.801 279 Q CB 1.685 30.445 28.738 0.036 0.000 1.455 279 Q HN 0.226 nan 8.270 nan 0.000 0.398 280 A N 0.871 123.706 122.820 0.024 0.000 2.459 280 A HA 0.688 5.008 4.320 -0.000 0.000 0.296 280 A C -0.971 176.615 177.584 0.003 0.000 1.039 280 A CA -0.566 51.471 52.037 0.000 0.000 0.698 280 A CB 1.830 20.819 19.000 -0.020 0.000 1.261 280 A HN 0.599 nan 8.150 nan 0.000 0.405 281 S N 0.887 116.570 115.700 -0.028 0.000 2.562 281 S HA 0.597 5.067 4.470 -0.000 0.000 0.275 281 S C -0.437 174.088 174.600 -0.126 0.000 1.281 281 S CA -0.185 57.979 58.200 -0.060 0.000 1.045 281 S CB 0.517 63.686 63.200 -0.051 0.000 0.962 281 S HN 0.495 nan 8.310 nan 0.000 0.503 282 L N 3.048 124.142 121.223 -0.214 0.000 2.322 282 L HA 0.490 4.830 4.340 -0.000 0.000 0.281 282 L C 0.022 176.671 176.870 -0.369 0.000 1.014 282 L CA 0.100 54.753 54.840 -0.312 0.000 0.815 282 L CB 1.365 43.121 42.059 -0.505 0.000 1.247 282 L HN 0.645 nan 8.230 nan 0.000 0.421 283 E N 5.132 125.101 120.200 -0.385 0.000 2.432 283 E HA 0.416 4.766 4.350 -0.000 0.000 0.272 283 E C -1.355 174.946 176.600 -0.499 0.000 0.937 283 E CA -0.209 55.785 56.400 -0.676 0.000 0.812 283 E CB 1.844 31.076 29.700 -0.781 0.000 1.377 283 E HN 0.373 nan 8.360 nan 0.000 0.399 284 I N 1.819 122.188 120.570 -0.336 0.000 2.382 284 I HA 0.213 4.383 4.170 -0.000 0.000 0.286 284 I C -0.168 175.947 176.117 -0.002 0.000 1.002 284 I CA -0.880 60.355 61.300 -0.109 0.000 1.135 284 I CB 1.211 39.219 38.000 0.014 0.000 1.288 284 I HN 0.245 nan 8.210 nan 0.000 0.448 285 D N 4.720 125.128 120.400 0.014 0.000 2.458 285 D HA 0.041 4.681 4.640 -0.000 0.000 0.243 285 D C 0.473 176.847 176.300 0.124 0.000 1.146 285 D CA 0.620 54.695 54.000 0.125 0.000 0.877 285 D CB 0.704 41.560 40.800 0.094 0.000 1.176 285 D HN 0.562 nan 8.370 nan 0.000 0.461 286 S N 1.226 117.023 115.700 0.162 0.000 3.378 286 S HA -0.240 4.230 4.470 -0.000 0.000 0.365 286 S C 1.265 175.933 174.600 0.113 0.000 0.951 286 S CA -0.033 58.242 58.200 0.125 0.000 1.274 286 S CB -0.935 62.304 63.200 0.066 0.000 0.915 286 S HN 0.535 nan 8.310 nan 0.000 0.513 287 L N 0.267 121.590 121.223 0.166 0.000 2.012 287 L HA 0.211 4.551 4.340 -0.000 0.000 0.210 287 L C 0.482 177.395 176.870 0.072 0.000 1.073 287 L CA 2.035 56.929 54.840 0.090 0.000 0.748 287 L CB 0.017 42.117 42.059 0.069 0.000 0.891 287 L HN 0.590 nan 8.230 nan 0.000 0.431 288 F N 0.027 119.919 119.950 -0.095 0.000 2.573 288 F HA 0.491 5.018 4.527 -0.000 0.000 0.316 288 F C 0.553 176.370 175.800 0.028 0.000 1.148 288 F CA -0.222 57.703 58.000 -0.124 0.000 0.940 288 F CB 0.575 39.333 39.000 -0.404 0.000 1.214 288 F HN 0.154 nan 8.300 nan 0.000 0.448 289 E N 2.618 122.437 120.200 -0.634 0.000 2.294 289 E HA -0.003 4.347 4.350 -0.000 0.000 0.228 289 E C 1.332 177.803 176.600 -0.214 0.000 1.253 289 E CA 1.425 57.504 56.400 -0.536 0.000 0.716 289 E CB -2.427 26.769 29.700 -0.841 0.000 1.184 289 E HN 2.586 nan 8.360 nan 0.000 0.374 290 G N -1.875 106.864 108.800 -0.102 0.000 2.147 290 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.244 290 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.244 290 G C 0.313 175.221 174.900 0.012 0.000 1.005 290 G CA 0.253 45.333 45.100 -0.032 0.000 0.713 290 G HN 1.435 nan 8.290 nan 0.000 0.515 291 I N 1.140 121.753 120.570 0.071 0.000 2.362 291 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 291 I C -0.524 175.736 176.117 0.239 0.000 0.994 291 I CA -0.951 60.400 61.300 0.086 0.000 1.158 291 I CB 1.365 39.352 38.000 -0.022 0.000 1.315 291 I HN -0.084 nan 8.210 nan 0.000 0.451 292 D N 5.834 126.364 120.400 0.217 0.000 2.351 292 D HA 0.110 4.750 4.640 -0.000 0.000 0.251 292 D C -0.769 175.875 176.300 0.572 0.000 1.137 292 D CA 0.315 54.547 54.000 0.386 0.000 0.879 292 D CB 1.486 42.474 40.800 0.314 0.000 1.181 292 D HN 0.212 nan 8.370 nan 0.000 0.448 293 F N 3.872 124.074 119.950 0.420 0.000 2.363 293 F HA 0.248 4.775 4.527 -0.000 0.000 0.366 293 F C -1.246 174.704 175.800 0.249 0.000 1.083 293 F CA -0.850 57.378 58.000 0.381 0.000 1.176 293 F CB 0.020 39.247 39.000 0.378 0.000 1.432 293 F HN 0.210 nan 8.300 nan 0.000 0.482 294 Y N 3.836 124.038 120.300 -0.163 0.000 2.369 294 Y HA 0.492 5.042 4.550 -0.000 0.000 0.337 294 Y C 0.718 176.392 175.900 -0.376 0.000 0.961 294 Y CA -0.473 57.488 58.100 -0.232 0.000 1.186 294 Y CB 1.709 40.117 38.460 -0.087 0.000 1.139 294 Y HN 0.489 nan 8.280 nan 0.000 0.494 295 T N 1.455 115.779 114.554 -0.383 0.000 2.654 295 T HA 0.720 5.070 4.350 -0.000 0.000 0.289 295 T C -1.102 173.517 174.700 -0.134 0.000 1.062 295 T CA -0.574 61.354 62.100 -0.287 0.000 1.041 295 T CB 1.329 69.922 68.868 -0.458 0.000 1.417 295 T HN 0.556 nan 8.240 nan 0.000 0.510 296 S N 0.126 115.845 115.700 0.032 0.000 2.596 296 S HA 0.802 5.272 4.470 -0.000 0.000 0.270 296 S C -1.524 173.237 174.600 0.268 0.000 1.155 296 S CA -0.797 57.462 58.200 0.098 0.000 0.827 296 S CB 1.408 64.644 63.200 0.060 0.000 1.130 296 S HN 0.868 nan 8.310 nan 0.000 0.467 297 I N 1.838 122.561 120.570 0.255 0.000 2.647 297 I HA 0.595 4.765 4.170 -0.000 0.000 0.295 297 I C -0.024 176.182 176.117 0.148 0.000 1.078 297 I CA -0.293 61.163 61.300 0.260 0.000 1.048 297 I CB 2.393 40.622 38.000 0.380 0.000 1.239 297 I HN 1.067 nan 8.210 nan 0.000 0.421 298 T N 3.042 117.668 114.554 0.120 0.000 2.899 298 T HA 0.308 4.658 4.350 -0.000 0.000 0.284 298 T C 1.124 175.897 174.700 0.121 0.000 1.004 298 T CA -0.368 61.788 62.100 0.092 0.000 1.043 298 T CB 1.466 70.375 68.868 0.067 0.000 1.013 298 T HN 0.805 nan 8.240 nan 0.000 0.518 299 R N 0.994 121.558 120.500 0.107 0.000 2.083 299 R HA -0.096 4.244 4.340 -0.000 0.000 0.237 299 R C 2.452 178.845 176.300 0.155 0.000 1.137 299 R CA 1.639 57.832 56.100 0.154 0.000 0.951 299 R CB -1.076 29.279 30.300 0.091 0.000 0.851 299 R HN 0.838 nan 8.270 nan 0.000 0.434 300 A N 0.965 123.831 122.820 0.078 0.000 1.933 300 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 300 A C 2.189 179.796 177.584 0.037 0.000 1.175 300 A CA 1.622 53.682 52.037 0.039 0.000 0.628 300 A CB -0.512 18.499 19.000 0.018 0.000 0.814 300 A HN 0.333 nan 8.150 nan 0.000 0.444 301 R N -0.979 119.551 120.500 0.049 0.000 2.081 301 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 301 R C 1.781 178.090 176.300 0.015 0.000 1.131 301 R CA 1.838 57.939 56.100 0.002 0.000 0.960 301 R CB -0.914 29.375 30.300 -0.019 0.000 0.856 301 R HN 0.522 nan 8.270 nan 0.000 0.436 302 F N 1.550 121.487 119.950 -0.021 0.000 2.095 302 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 302 F C 1.624 177.519 175.800 0.158 0.000 1.104 302 F CA 2.049 60.076 58.000 0.046 0.000 1.232 302 F CB -0.435 38.626 39.000 0.102 0.000 0.987 302 F HN 0.136 nan 8.300 nan 0.000 0.475 303 E N -0.298 119.840 120.200 -0.102 0.000 2.118 303 E HA -0.281 4.069 4.350 -0.000 0.000 0.195 303 E C 2.056 178.637 176.600 -0.031 0.000 0.992 303 E CA 1.468 57.805 56.400 -0.105 0.000 0.804 303 E CB -0.259 29.367 29.700 -0.123 0.000 0.741 303 E HN 0.483 nan 8.360 nan 0.000 0.458 304 E N 1.103 121.274 120.200 -0.049 0.000 2.072 304 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 304 E C 1.926 178.481 176.600 -0.075 0.000 0.985 304 E CA 0.855 57.227 56.400 -0.046 0.000 0.801 304 E CB -0.212 29.463 29.700 -0.043 0.000 0.750 304 E HN 0.197 nan 8.360 nan 0.000 0.452 305 L N -0.411 120.743 121.223 -0.116 0.000 2.189 305 L HA -0.186 4.154 4.340 -0.000 0.000 0.214 305 L C 1.470 178.246 176.870 -0.158 0.000 1.097 305 L CA 0.895 55.655 54.840 -0.134 0.000 0.764 305 L CB -0.211 41.759 42.059 -0.148 0.000 0.900 305 L HN 0.298 nan 8.230 nan 0.000 0.436 306 C N -1.132 118.049 119.300 -0.198 0.000 2.742 306 C HA 0.141 4.601 4.460 -0.000 0.000 0.283 306 C C 2.460 177.352 174.990 -0.163 0.000 1.451 306 C CA -0.083 58.742 59.018 -0.322 0.000 1.785 306 C CB -1.050 26.364 27.740 -0.545 0.000 2.664 306 C HN 0.563 nan 8.230 nan 0.000 0.544 307 S N 2.243 117.923 115.700 -0.033 0.000 2.382 307 S HA -0.209 4.261 4.470 -0.000 0.000 0.228 307 S C 1.639 176.257 174.600 0.030 0.000 1.027 307 S CA 2.040 60.279 58.200 0.065 0.000 0.991 307 S CB -0.377 62.834 63.200 0.017 0.000 0.823 307 S HN 0.772 nan 8.310 nan 0.000 0.469 308 D N 2.389 122.755 120.400 -0.055 0.000 2.117 308 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 308 D C 2.061 178.296 176.300 -0.109 0.000 0.982 308 D CA 0.964 54.922 54.000 -0.069 0.000 0.828 308 D CB -0.648 40.098 40.800 -0.091 0.000 0.967 308 D HN 0.505 nan 8.370 nan 0.000 0.464 309 L N -1.146 119.926 121.223 -0.252 0.000 2.201 309 L HA -0.054 4.286 4.340 -0.000 0.000 0.212 309 L C 2.384 179.131 176.870 -0.204 0.000 1.105 309 L CA 0.594 55.191 54.840 -0.404 0.000 0.775 309 L CB -0.376 41.092 42.059 -0.985 0.000 0.913 309 L HN -0.108 nan 8.230 nan 0.000 0.440 310 F N 0.279 120.234 119.950 0.008 0.000 2.179 310 F HA -0.040 4.487 4.527 -0.000 0.000 0.292 310 F C 3.084 178.902 175.800 0.030 0.000 1.089 310 F CA 1.287 59.329 58.000 0.070 0.000 1.295 310 F CB -1.097 37.920 39.000 0.028 0.000 1.041 310 F HN -0.108 nan 8.300 nan 0.000 0.487 311 R N 0.530 121.146 120.500 0.194 0.000 2.117 311 R HA -0.189 4.151 4.340 -0.000 0.000 0.243 311 R C 2.257 178.605 176.300 0.080 0.000 1.143 311 R CA 1.833 57.993 56.100 0.101 0.000 0.968 311 R CB -2.304 28.030 30.300 0.056 0.000 0.863 311 R HN 0.466 nan 8.270 nan 0.000 0.444 312 S N 0.494 116.236 115.700 0.069 0.000 2.465 312 S HA -0.186 4.284 4.470 -0.000 0.000 0.241 312 S C 2.093 176.776 174.600 0.139 0.000 1.000 312 S CA 1.880 60.119 58.200 0.066 0.000 0.964 312 S CB -0.935 62.279 63.200 0.024 0.000 0.763 312 S HN 0.796 nan 8.310 nan 0.000 0.512 313 T N -0.033 114.633 114.554 0.187 0.000 3.051 313 T HA 0.156 4.506 4.350 -0.000 0.000 0.269 313 T C 1.484 176.421 174.700 0.396 0.000 1.127 313 T CA 0.739 63.037 62.100 0.330 0.000 1.107 313 T CB -0.585 68.466 68.868 0.304 0.000 0.898 313 T HN 0.474 nan 8.240 nan 0.000 0.517 314 L N -0.095 121.212 121.223 0.139 0.000 2.567 314 L HA 0.254 4.594 4.340 -0.000 0.000 0.225 314 L C 2.572 179.379 176.870 -0.106 0.000 1.119 314 L CA 0.243 55.031 54.840 -0.087 0.000 0.871 314 L CB -0.262 41.602 42.059 -0.325 0.000 1.036 314 L HN 0.280 nan 8.230 nan 0.000 0.459 315 E N 0.935 121.139 120.200 0.006 0.000 2.017 315 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 315 E C -0.683 175.896 176.600 -0.035 0.000 0.997 315 E CA 1.302 57.697 56.400 -0.009 0.000 0.804 315 E CB -0.945 28.766 29.700 0.019 0.000 0.757 315 E HN 0.371 nan 8.360 nan 0.000 0.448 316 P HA -0.125 nan 4.420 nan 0.000 0.219 316 P C 1.431 178.662 177.300 -0.116 0.000 1.146 316 P CA 0.884 63.879 63.100 -0.175 0.000 0.808 316 P CB 0.040 31.443 31.700 -0.494 0.000 0.779 317 V N 0.457 120.344 119.914 -0.045 0.000 2.295 317 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 317 V C 2.364 178.475 176.094 0.029 0.000 1.049 317 V CA 1.900 64.220 62.300 0.033 0.000 1.024 317 V CB -1.118 30.700 31.823 -0.009 0.000 0.648 317 V HN 0.178 nan 8.190 nan 0.000 0.447 318 E N -0.243 119.932 120.200 -0.042 0.000 2.150 318 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 318 E C 2.216 178.842 176.600 0.043 0.000 0.985 318 E CA 1.188 57.611 56.400 0.038 0.000 0.814 318 E CB -0.082 29.630 29.700 0.019 0.000 0.752 318 E HN 0.538 nan 8.360 nan 0.000 0.466 319 K N 1.135 121.539 120.400 0.007 0.000 2.002 319 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 319 K C 2.151 178.761 176.600 0.016 0.000 1.048 319 K CA 1.336 57.625 56.287 0.002 0.000 0.930 319 K CB -0.176 32.307 32.500 -0.028 0.000 0.714 319 K HN 0.063 nan 8.250 nan 0.000 0.438 320 A N 1.191 124.018 122.820 0.013 0.000 1.917 320 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 320 A C 2.173 179.801 177.584 0.073 0.000 1.182 320 A CA 1.690 53.748 52.037 0.035 0.000 0.633 320 A CB -0.793 18.228 19.000 0.035 0.000 0.819 320 A HN 0.376 nan 8.150 nan 0.000 0.448 321 L N -1.324 119.962 121.223 0.104 0.000 2.046 321 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 321 L C 2.905 179.828 176.870 0.087 0.000 1.077 321 L CA 1.554 56.469 54.840 0.126 0.000 0.747 321 L CB -0.404 41.761 42.059 0.176 0.000 0.896 321 L HN 0.362 nan 8.230 nan 0.000 0.432 322 R N -0.232 120.309 120.500 0.068 0.000 2.066 322 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 322 R C 1.926 178.251 176.300 0.042 0.000 1.131 322 R CA 1.585 57.714 56.100 0.049 0.000 0.955 322 R CB -0.334 29.988 30.300 0.038 0.000 0.851 322 R HN 0.354 nan 8.270 nan 0.000 0.432 323 D N 0.444 120.867 120.400 0.039 0.000 2.144 323 D HA -0.106 4.534 4.640 -0.000 0.000 0.199 323 D C 1.607 177.933 176.300 0.043 0.000 0.984 323 D CA 1.349 55.370 54.000 0.035 0.000 0.834 323 D CB -0.163 40.655 40.800 0.030 0.000 0.955 323 D HN 0.241 nan 8.370 nan 0.000 0.465 324 A N 0.319 123.172 122.820 0.054 0.000 2.168 324 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 324 A C 0.895 178.513 177.584 0.057 0.000 1.152 324 A CA 0.537 52.610 52.037 0.061 0.000 0.716 324 A CB -0.352 18.694 19.000 0.077 0.000 0.794 324 A HN 0.199 nan 8.150 nan 0.000 0.465 325 K N -1.694 118.737 120.400 0.052 0.000 3.077 325 K HA -0.155 4.165 4.320 -0.000 0.000 0.264 325 K C -0.876 175.754 176.600 0.051 0.000 1.008 325 K CA 0.695 57.010 56.287 0.046 0.000 0.740 325 K CB -1.813 30.709 32.500 0.037 0.000 1.273 325 K HN 0.544 nan 8.250 nan 0.000 0.477 326 L N -0.122 121.140 121.223 0.065 0.000 2.346 326 L HA 0.378 4.718 4.340 -0.000 0.000 0.274 326 L C 0.478 177.393 176.870 0.074 0.000 1.007 326 L CA -1.032 53.850 54.840 0.071 0.000 0.818 326 L CB 1.470 43.583 42.059 0.090 0.000 1.284 326 L HN 0.081 nan 8.230 nan 0.000 0.424 327 D N 1.622 122.055 120.400 0.054 0.000 2.341 327 D HA 0.029 4.669 4.640 -0.000 0.000 0.245 327 D C 0.778 177.119 176.300 0.069 0.000 1.106 327 D CA -0.191 53.832 54.000 0.039 0.000 0.905 327 D CB 1.636 42.440 40.800 0.007 0.000 1.202 327 D HN 0.592 nan 8.370 nan 0.000 0.426 328 K N 1.881 122.308 120.400 0.044 0.000 2.211 328 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 328 K C 1.488 178.175 176.600 0.145 0.000 1.047 328 K CA 1.395 57.748 56.287 0.111 0.000 0.935 328 K CB -0.114 32.186 32.500 -0.334 0.000 0.728 328 K HN 0.256 nan 8.250 nan 0.000 0.452 329 A N 1.314 124.140 122.820 0.011 0.000 2.125 329 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 329 A C 1.763 179.313 177.584 -0.056 0.000 1.156 329 A CA 1.149 53.176 52.037 -0.016 0.000 0.671 329 A CB -0.323 18.650 19.000 -0.045 0.000 0.794 329 A HN 0.533 nan 8.150 nan 0.000 0.459 330 Q N -0.639 119.140 119.800 -0.034 0.000 2.392 330 Q HA 0.163 4.503 4.340 -0.000 0.000 0.203 330 Q C -0.307 175.588 176.000 -0.175 0.000 0.917 330 Q CA -0.190 55.551 55.803 -0.103 0.000 0.939 330 Q CB 0.300 29.034 28.738 -0.006 0.000 1.063 330 Q HN 0.450 nan 8.270 nan 0.000 0.516 331 I N 1.374 121.900 120.570 -0.073 0.000 2.471 331 I HA -0.063 4.107 4.170 -0.000 0.000 0.286 331 I C 1.236 177.220 176.117 -0.221 0.000 1.079 331 I CA 0.601 61.846 61.300 -0.091 0.000 1.398 331 I CB 0.386 38.321 38.000 -0.109 0.000 1.403 331 I HN 0.228 nan 8.210 nan 0.000 0.530 332 H N 3.871 122.908 119.070 -0.056 0.000 2.418 332 H HA 0.180 4.736 4.556 -0.000 0.000 0.300 332 H C -0.330 174.945 175.328 -0.088 0.000 1.041 332 H CA 0.619 56.633 56.048 -0.056 0.000 1.364 332 H CB 1.003 30.742 29.762 -0.037 0.000 1.439 332 H HN 0.526 nan 8.280 nan 0.000 0.540 333 D N 0.670 121.078 120.400 0.012 0.000 2.879 333 D HA 0.348 4.988 4.640 -0.000 0.000 0.236 333 D C -0.535 175.686 176.300 -0.131 0.000 1.171 333 D CA -0.370 53.596 54.000 -0.057 0.000 0.868 333 D CB 3.054 43.845 40.800 -0.014 0.000 1.598 333 D HN -0.012 nan 8.370 nan 0.000 0.497 334 L N 1.201 122.317 121.223 -0.178 0.000 2.322 334 L HA 0.541 4.881 4.340 -0.000 0.000 0.281 334 L C -0.603 176.161 176.870 -0.177 0.000 1.014 334 L CA -0.954 53.769 54.840 -0.194 0.000 0.815 334 L CB 2.099 44.009 42.059 -0.248 0.000 1.247 334 L HN 0.034 nan 8.230 nan 0.000 0.421 335 V N 4.559 124.411 119.914 -0.103 0.000 2.487 335 V HA 0.430 4.550 4.120 -0.000 0.000 0.298 335 V C -0.160 175.944 176.094 0.017 0.000 1.028 335 V CA -0.537 61.688 62.300 -0.125 0.000 0.860 335 V CB 2.177 33.977 31.823 -0.039 0.000 0.991 335 V HN 0.487 nan 8.190 nan 0.000 0.427 336 L N 5.951 127.172 121.223 -0.003 0.000 2.282 336 L HA 0.758 5.098 4.340 -0.000 0.000 0.288 336 L C -0.324 176.638 176.870 0.153 0.000 1.033 336 L CA -0.566 54.344 54.840 0.116 0.000 0.807 336 L CB 1.664 43.751 42.059 0.048 0.000 1.209 336 L HN 0.589 nan 8.230 nan 0.000 0.423 337 V N -0.660 119.370 119.914 0.192 0.000 3.040 337 V HA 1.035 5.155 4.120 -0.000 0.000 0.312 337 V C 0.058 176.235 176.094 0.137 0.000 1.115 337 V CA -0.567 61.822 62.300 0.149 0.000 0.998 337 V CB 1.464 33.364 31.823 0.128 0.000 1.042 337 V HN 0.984 nan 8.190 nan 0.000 0.433 338 G N 0.823 109.679 108.800 0.092 0.000 2.777 338 G HA2 0.265 4.225 3.960 -0.000 0.000 0.686 338 G HA3 0.265 4.225 3.960 -0.000 0.000 0.686 338 G C 0.658 175.588 174.900 0.050 0.000 1.177 338 G CA -0.150 44.992 45.100 0.070 0.000 0.775 338 G HN 1.984 nan 8.290 nan 0.000 0.613 339 G N 0.351 109.159 108.800 0.014 0.000 2.469 339 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.220 339 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.220 339 G C 2.036 176.934 174.900 -0.004 0.000 1.136 339 G CA 2.025 47.120 45.100 -0.009 0.000 0.759 339 G HN 1.569 nan 8.290 nan 0.000 0.562 340 S N 0.381 116.082 115.700 0.001 0.000 2.515 340 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 340 S C 2.430 177.049 174.600 0.032 0.000 0.987 340 S CA 1.471 59.665 58.200 -0.009 0.000 0.936 340 S CB -0.266 62.905 63.200 -0.048 0.000 0.766 340 S HN 0.721 nan 8.310 nan 0.000 0.528 341 T N 0.423 115.017 114.554 0.067 0.000 3.085 341 T HA 0.071 4.421 4.350 -0.000 0.000 0.263 341 T C 1.509 176.217 174.700 0.013 0.000 1.127 341 T CA 0.237 62.379 62.100 0.070 0.000 1.103 341 T CB -0.258 68.688 68.868 0.129 0.000 0.921 341 T HN 0.319 nan 8.240 nan 0.000 0.510 342 R N 0.597 121.101 120.500 0.007 0.000 2.237 342 R HA 0.189 4.529 4.340 -0.000 0.000 0.219 342 R C 0.465 176.755 176.300 -0.018 0.000 1.080 342 R CA 0.443 56.537 56.100 -0.009 0.000 0.995 342 R CB -0.557 29.735 30.300 -0.014 0.000 0.875 342 R HN 0.478 nan 8.270 nan 0.000 0.462 343 I N 2.680 123.243 120.570 -0.011 0.000 2.505 343 I HA 0.004 4.174 4.170 -0.000 0.000 0.287 343 I C -1.502 174.577 176.117 -0.063 0.000 1.104 343 I CA -1.683 59.612 61.300 -0.009 0.000 1.387 343 I CB 0.874 38.904 38.000 0.050 0.000 1.404 343 I HN -0.200 nan 8.210 nan 0.000 0.528 344 P HA -0.223 nan 4.420 nan 0.000 0.216 344 P C 1.529 178.730 177.300 -0.165 0.000 1.153 344 P CA 1.170 64.213 63.100 -0.094 0.000 0.858 344 P CB 0.199 31.858 31.700 -0.068 0.000 0.789 345 K N -0.008 120.223 120.400 -0.282 0.000 2.057 345 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 345 K C 1.834 178.220 176.600 -0.357 0.000 1.049 345 K CA 1.290 57.303 56.287 -0.457 0.000 0.931 345 K CB -1.307 30.583 32.500 -1.016 0.000 0.714 345 K HN -0.112 nan 8.250 nan 0.000 0.440 346 V N 1.185 120.934 119.914 -0.274 0.000 2.282 346 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 346 V C 2.378 178.346 176.094 -0.210 0.000 1.057 346 V CA 2.240 64.449 62.300 -0.151 0.000 1.032 346 V CB -0.567 31.230 31.823 -0.043 0.000 0.645 346 V HN 0.444 nan 8.190 nan 0.000 0.447 347 Q N -0.501 119.196 119.800 -0.172 0.000 2.079 347 Q HA -0.211 4.129 4.340 -0.000 0.000 0.200 347 Q C 2.358 178.286 176.000 -0.120 0.000 0.974 347 Q CA 1.469 57.181 55.803 -0.152 0.000 0.840 347 Q CB -0.178 28.495 28.738 -0.107 0.000 0.898 347 Q HN 0.576 nan 8.270 nan 0.000 0.430 348 K N 0.768 121.098 120.400 -0.116 0.000 2.001 348 K HA -0.164 4.156 4.320 -0.000 0.000 0.214 348 K C 2.041 178.603 176.600 -0.063 0.000 1.050 348 K CA 1.317 57.551 56.287 -0.087 0.000 0.934 348 K CB -0.308 32.129 32.500 -0.105 0.000 0.718 348 K HN 0.082 nan 8.250 nan 0.000 0.443 349 L N 0.372 121.543 121.223 -0.086 0.000 1.997 349 L HA -0.273 4.067 4.340 -0.000 0.000 0.216 349 L C 2.371 179.249 176.870 0.013 0.000 1.074 349 L CA 0.913 55.730 54.840 -0.038 0.000 0.763 349 L CB -0.529 41.501 42.059 -0.048 0.000 0.890 349 L HN 0.197 nan 8.230 nan 0.000 0.434 350 L N -0.353 120.843 121.223 -0.045 0.000 2.012 350 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 350 L C 2.603 179.600 176.870 0.212 0.000 1.073 350 L CA 1.805 56.671 54.840 0.044 0.000 0.748 350 L CB -0.725 41.223 42.059 -0.184 0.000 0.891 350 L HN 0.287 nan 8.230 nan 0.000 0.431 351 Q N -1.179 118.673 119.800 0.088 0.000 2.079 351 Q HA -0.245 4.095 4.340 -0.000 0.000 0.200 351 Q C 1.898 177.956 176.000 0.097 0.000 0.974 351 Q CA 1.932 57.792 55.803 0.095 0.000 0.840 351 Q CB -0.024 28.725 28.738 0.018 0.000 0.898 351 Q HN 0.559 nan 8.270 nan 0.000 0.430 352 D N -0.867 119.570 120.400 0.062 0.000 2.144 352 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 352 D C 1.459 177.788 176.300 0.047 0.000 0.984 352 D CA 0.906 54.930 54.000 0.040 0.000 0.834 352 D CB -0.115 40.698 40.800 0.022 0.000 0.955 352 D HN 0.292 nan 8.370 nan 0.000 0.465 353 F N -0.333 119.570 119.950 -0.079 0.000 2.134 353 F HA 0.005 4.532 4.527 -0.000 0.000 0.299 353 F C 1.177 176.812 175.800 -0.275 0.000 1.097 353 F CA 1.147 59.027 58.000 -0.199 0.000 1.264 353 F CB -0.185 38.645 39.000 -0.283 0.000 1.001 353 F HN -0.071 nan 8.300 nan 0.000 0.479 354 F N 1.266 121.240 119.950 0.039 0.000 2.663 354 F HA 0.199 4.726 4.527 -0.000 0.000 0.299 354 F C 0.430 176.181 175.800 -0.083 0.000 1.143 354 F CA -0.273 57.695 58.000 -0.054 0.000 1.387 354 F CB -0.648 38.385 39.000 0.055 0.000 1.019 354 F HN -0.072 nan 8.300 nan 0.000 0.523 355 N N 1.277 119.986 118.700 0.015 0.000 2.696 355 N HA -0.200 4.540 4.740 -0.000 0.000 0.256 355 N C 1.180 176.703 175.510 0.022 0.000 1.031 355 N CA 0.973 54.018 53.050 -0.007 0.000 0.730 355 N CB -1.219 37.245 38.487 -0.038 0.000 0.894 355 N HN 0.679 nan 8.380 nan 0.000 0.544 356 G N -0.501 108.318 108.800 0.032 0.000 2.189 356 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.267 356 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.267 356 G C 0.326 175.236 174.900 0.017 0.000 0.975 356 G CA 0.806 45.917 45.100 0.018 0.000 0.644 356 G HN 0.698 nan 8.290 nan 0.000 0.537 357 R N 1.209 121.731 120.500 0.036 0.000 2.585 357 R HA 0.208 4.548 4.340 -0.000 0.000 0.275 357 R C 0.238 176.525 176.300 -0.021 0.000 1.018 357 R CA 0.075 56.177 56.100 0.003 0.000 1.072 357 R CB 0.215 30.511 30.300 -0.007 0.000 0.953 357 R HN 0.297 nan 8.270 nan 0.000 0.419 358 D N 3.450 123.827 120.400 -0.039 0.000 2.423 358 D HA 0.055 4.695 4.640 -0.000 0.000 0.238 358 D C -0.201 176.046 176.300 -0.089 0.000 1.142 358 D CA 0.486 54.454 54.000 -0.053 0.000 0.884 358 D CB 0.750 41.522 40.800 -0.046 0.000 1.199 358 D HN 0.311 nan 8.370 nan 0.000 0.438 359 L N 2.118 123.280 121.223 -0.101 0.000 2.329 359 L HA 0.296 4.636 4.340 -0.000 0.000 0.279 359 L C 0.497 177.245 176.870 -0.203 0.000 1.014 359 L CA -0.911 53.841 54.840 -0.146 0.000 0.814 359 L CB 1.250 43.235 42.059 -0.123 0.000 1.257 359 L HN 0.088 nan 8.230 nan 0.000 0.424 360 N N 3.894 122.388 118.700 -0.344 0.000 2.402 360 N HA 0.079 4.819 4.740 -0.000 0.000 0.252 360 N C 0.300 175.473 175.510 -0.561 0.000 1.118 360 N CA 0.007 52.647 53.050 -0.684 0.000 0.945 360 N CB 1.143 38.864 38.487 -1.277 0.000 1.147 360 N HN 0.713 nan 8.380 nan 0.000 0.495 361 K N -0.747 119.524 120.400 -0.216 0.000 2.603 361 K HA 0.006 4.326 4.320 -0.000 0.000 0.216 361 K C 1.179 177.856 176.600 0.128 0.000 1.562 361 K CA -0.124 56.163 56.287 0.001 0.000 1.012 361 K CB -0.240 32.238 32.500 -0.036 0.000 1.280 361 K HN 0.215 nan 8.250 nan 0.000 0.620 362 S N 1.183 116.993 115.700 0.182 0.000 2.442 362 S HA 0.010 4.480 4.470 -0.000 0.000 0.236 362 S C 0.965 175.612 174.600 0.077 0.000 1.007 362 S CA 0.079 58.355 58.200 0.127 0.000 0.965 362 S CB -0.659 62.611 63.200 0.116 0.000 0.773 362 S HN 0.332 nan 8.310 nan 0.000 0.504 363 I N 3.205 123.819 120.570 0.074 0.000 2.371 363 I HA 0.124 4.294 4.170 -0.000 0.000 0.290 363 I C 0.577 176.690 176.117 -0.006 0.000 1.028 363 I CA -0.603 60.632 61.300 -0.109 0.000 1.345 363 I CB 0.367 38.058 38.000 -0.515 0.000 1.407 363 I HN 0.199 nan 8.210 nan 0.000 0.501 364 N N 9.760 128.456 118.700 -0.007 0.000 2.034 364 N HA -0.098 4.642 4.740 -0.000 0.000 0.293 364 N C -1.472 174.050 175.510 0.020 0.000 1.336 364 N CA -0.491 52.563 53.050 0.008 0.000 0.819 364 N CB 0.893 39.381 38.487 0.001 0.000 1.071 364 N HN 0.380 nan 8.380 nan 0.000 0.495 365 P HA -0.089 nan 4.420 nan 0.000 0.225 365 P C 0.191 177.515 177.300 0.041 0.000 1.148 365 P CA 0.990 64.125 63.100 0.057 0.000 0.779 365 P CB 0.384 32.120 31.700 0.059 0.000 0.780 366 D N 0.062 120.469 120.400 0.012 0.000 2.323 366 D HA -0.035 4.605 4.640 -0.000 0.000 0.209 366 D C 1.442 177.750 176.300 0.013 0.000 0.973 366 D CA 0.805 54.804 54.000 -0.002 0.000 0.874 366 D CB 0.228 40.998 40.800 -0.049 0.000 0.930 366 D HN 0.410 nan 8.370 nan 0.000 0.521 367 E N 0.066 120.279 120.200 0.022 0.000 2.490 367 E HA 0.200 4.550 4.350 -0.000 0.000 0.209 367 E C 1.810 178.450 176.600 0.067 0.000 0.971 367 E CA -0.076 56.348 56.400 0.041 0.000 0.988 367 E CB 0.616 30.342 29.700 0.043 0.000 1.029 367 E HN 0.037 nan 8.360 nan 0.000 0.496 368 A N 1.113 123.951 122.820 0.029 0.000 1.972 368 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 368 A C 2.343 179.950 177.584 0.039 0.000 1.169 368 A CA 1.085 53.109 52.037 -0.021 0.000 0.635 368 A CB -0.452 18.544 19.000 -0.007 0.000 0.810 368 A HN 0.101 nan 8.150 nan 0.000 0.446 369 V N -0.396 119.547 119.914 0.049 0.000 2.323 369 V HA -0.186 3.934 4.120 -0.000 0.000 0.244 369 V C 3.041 179.161 176.094 0.044 0.000 1.041 369 V CA 1.797 64.118 62.300 0.035 0.000 1.025 369 V CB -1.152 30.679 31.823 0.014 0.000 0.656 369 V HN 0.596 nan 8.190 nan 0.000 0.451 370 A N -1.174 121.677 122.820 0.051 0.000 1.933 370 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 370 A C 2.134 179.754 177.584 0.061 0.000 1.175 370 A CA 1.974 54.034 52.037 0.038 0.000 0.628 370 A CB -0.801 18.212 19.000 0.023 0.000 0.814 370 A HN 0.643 nan 8.150 nan 0.000 0.444 371 Y N 0.457 120.733 120.300 -0.040 0.000 2.053 371 Y HA -0.202 4.348 4.550 -0.000 0.000 0.277 371 Y C 2.547 178.427 175.900 -0.034 0.000 1.159 371 Y CA 1.839 59.914 58.100 -0.042 0.000 1.125 371 Y CB -0.538 37.872 38.460 -0.083 0.000 0.969 371 Y HN 0.291 nan 8.280 nan 0.000 0.492 372 G N -0.800 108.153 108.800 0.254 0.000 2.408 372 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 372 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 372 G C 1.725 176.648 174.900 0.040 0.000 1.150 372 G CA 0.743 45.929 45.100 0.144 0.000 0.776 372 G HN 0.597 nan 8.290 nan 0.000 0.542 373 A N 1.252 124.082 122.820 0.016 0.000 1.902 373 A HA 0.270 4.590 4.320 -0.000 0.000 0.217 373 A C 2.808 180.380 177.584 -0.020 0.000 1.181 373 A CA 2.188 54.216 52.037 -0.016 0.000 0.623 373 A CB -0.765 18.225 19.000 -0.017 0.000 0.818 373 A HN 0.730 nan 8.150 nan 0.000 0.443 374 A N -0.523 122.285 122.820 -0.020 0.000 1.902 374 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 374 A C 2.234 179.795 177.584 -0.038 0.000 1.181 374 A CA 1.772 53.792 52.037 -0.027 0.000 0.623 374 A CB -0.958 18.008 19.000 -0.057 0.000 0.818 374 A HN 0.379 nan 8.150 nan 0.000 0.443 375 V N -0.215 119.664 119.914 -0.058 0.000 2.255 375 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 375 V C 2.759 178.752 176.094 -0.169 0.000 1.051 375 V CA 2.428 64.636 62.300 -0.154 0.000 1.018 375 V CB -0.775 31.021 31.823 -0.046 0.000 0.641 375 V HN 0.671 nan 8.190 nan 0.000 0.445 376 Q N 0.112 119.862 119.800 -0.084 0.000 2.170 376 Q HA -0.085 4.255 4.340 -0.000 0.000 0.203 376 Q C 2.087 178.047 176.000 -0.067 0.000 0.976 376 Q CA 1.853 57.614 55.803 -0.070 0.000 0.858 376 Q CB -0.594 28.115 28.738 -0.050 0.000 0.907 376 Q HN 0.628 nan 8.270 nan 0.000 0.433 377 A N -0.071 122.716 122.820 -0.056 0.000 1.930 377 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 377 A C 2.229 179.784 177.584 -0.048 0.000 1.175 377 A CA 1.717 53.732 52.037 -0.036 0.000 0.627 377 A CB -0.975 18.016 19.000 -0.013 0.000 0.815 377 A HN 0.467 nan 8.150 nan 0.000 0.443 378 A N -0.035 122.731 122.820 -0.091 0.000 1.898 378 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 378 A C 2.079 179.580 177.584 -0.139 0.000 1.181 378 A CA 1.341 53.309 52.037 -0.116 0.000 0.620 378 A CB -0.604 18.255 19.000 -0.236 0.000 0.819 378 A HN 0.471 nan 8.150 nan 0.000 0.442 379 I N -0.040 120.425 120.570 -0.175 0.000 2.194 379 I HA -0.225 3.945 4.170 -0.000 0.000 0.246 379 I C 1.209 177.289 176.117 -0.062 0.000 1.093 379 I CA 0.672 61.902 61.300 -0.117 0.000 1.355 379 I CB -0.414 37.526 38.000 -0.100 0.000 1.046 379 I HN 0.257 nan 8.210 nan 0.000 0.413 382 G N 0.000 108.789 108.800 -0.019 0.000 5.446 382 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 382 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 382 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 382 G HN 0.000 nan 8.290 nan 0.000 0.925