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 3i8i_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII AR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.551 177.584 -0.055 0.000 1.274 2 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 2 A CB 0.000 18.964 19.000 -0.061 0.000 0.831 3 V N 0.606 120.470 119.914 -0.084 0.000 3.283 3 V HA -0.089 4.031 4.120 0.000 0.000 0.461 3 V C -0.335 175.706 176.094 -0.089 0.000 0.682 3 V CA 0.556 62.806 62.300 -0.083 0.000 1.989 3 V CB -1.711 30.087 31.823 -0.042 0.000 2.451 3 V HN 1.022 nan 8.190 nan 0.000 0.496 4 K N 2.685 123.006 120.400 -0.131 0.000 2.319 4 K HA 0.585 4.905 4.320 0.000 0.000 0.265 4 K C -0.037 176.460 176.600 -0.173 0.000 1.000 4 K CA -0.093 56.077 56.287 -0.194 0.000 0.943 4 K CB 0.682 33.003 32.500 -0.298 0.000 0.950 4 K HN 0.651 nan 8.250 nan 0.000 0.485 5 K N 1.191 121.450 120.400 -0.235 0.000 2.395 5 K HA 0.555 4.875 4.320 0.000 0.000 0.247 5 K C -1.466 174.980 176.600 -0.256 0.000 0.973 5 K CA -0.559 55.675 56.287 -0.089 0.000 0.828 5 K CB 0.765 33.260 32.500 -0.009 0.000 1.272 5 K HN 0.308 nan 8.250 nan 0.000 0.439 6 F N 0.933 120.911 119.950 0.048 0.000 2.575 6 F HA 0.518 5.045 4.527 0.000 0.000 0.330 6 F C 0.411 176.252 175.800 0.067 0.000 1.056 6 F CA -0.825 57.224 58.000 0.082 0.000 0.964 6 F CB 1.436 40.456 39.000 0.033 0.000 1.258 6 F HN 0.146 nan 8.300 nan 0.000 0.484 7 K N 2.276 122.894 120.400 0.364 0.000 2.154 7 K HA 0.240 4.560 4.320 0.000 0.000 0.264 7 K C -2.319 174.384 176.600 0.172 0.000 1.008 7 K CA -1.496 54.946 56.287 0.259 0.000 0.937 7 K CB 0.729 33.406 32.500 0.295 0.000 1.002 7 K HN 0.218 nan 8.250 nan 0.000 0.469 8 P HA -0.007 nan 4.420 nan 0.000 0.231 8 P C -0.457 176.845 177.300 0.003 0.000 1.756 8 P CA 0.147 63.199 63.100 -0.080 0.000 0.990 8 P CB -0.844 30.793 31.700 -0.104 0.000 1.973 9 Y N -0.697 119.595 120.300 -0.013 0.000 2.470 9 Y HA 0.479 5.029 4.550 0.000 0.000 0.284 9 Y C 0.416 176.301 175.900 -0.025 0.000 1.188 9 Y CA -0.788 57.306 58.100 -0.009 0.000 1.269 9 Y CB -0.135 38.336 38.460 0.017 0.000 1.094 9 Y HN 0.112 nan 8.280 nan 0.000 0.518 10 T N 0.896 115.344 114.554 -0.178 0.000 3.289 10 T HA 0.275 4.625 4.350 0.000 0.000 0.370 10 T C -3.369 171.197 174.700 -0.224 0.000 1.546 10 T CA -1.448 60.552 62.100 -0.166 0.000 1.144 10 T CB 1.718 70.458 68.868 -0.214 0.000 1.379 10 T HN -0.059 nan 8.240 nan 0.000 0.478 11 P HA 0.150 nan 4.420 nan 0.000 0.270 11 P C 0.802 177.969 177.300 -0.222 0.000 1.227 11 P CA 1.375 64.356 63.100 -0.198 0.000 0.788 11 P CB 0.700 32.326 31.700 -0.124 0.000 0.926 12 S N -0.548 115.009 115.700 -0.239 0.000 1.906 12 S HA -0.277 4.193 4.470 0.000 0.000 0.229 12 S C 0.827 175.289 174.600 -0.229 0.000 1.003 12 S CA 1.199 59.296 58.200 -0.172 0.000 1.559 12 S CB -2.002 61.116 63.200 -0.135 0.000 2.023 12 S HN 0.671 nan 8.310 nan 0.000 0.555 13 R N 2.567 122.868 120.500 -0.333 0.000 4.231 13 R HA 0.441 4.781 4.340 0.000 0.000 0.250 13 R C 1.154 177.246 176.300 -0.346 0.000 1.600 13 R CA 0.247 56.093 56.100 -0.424 0.000 1.523 13 R CB -0.113 29.777 30.300 -0.683 0.000 1.422 13 R HN 0.766 nan 8.270 nan 0.000 0.759 14 R N -1.535 118.799 120.500 -0.276 0.000 2.425 14 R HA 0.131 4.471 4.340 0.000 0.000 0.299 14 R C 0.011 176.191 176.300 -0.199 0.000 0.830 14 R CA -0.201 55.717 56.100 -0.304 0.000 1.052 14 R CB -0.023 29.949 30.300 -0.546 0.000 1.747 14 R HN 0.223 nan 8.270 nan 0.000 0.472 15 F N 0.153 120.084 119.950 -0.032 0.000 2.835 15 F HA 0.402 4.929 4.527 0.000 0.000 0.341 15 F C 0.967 176.761 175.800 -0.010 0.000 0.940 15 F CA -0.990 56.997 58.000 -0.021 0.000 1.125 15 F CB 0.746 39.720 39.000 -0.044 0.000 0.974 15 F HN -0.111 nan 8.300 nan 0.000 0.601 16 M N 1.525 121.208 119.600 0.139 0.000 2.252 16 M HA 0.082 4.562 4.480 0.000 0.000 0.321 16 M C -0.376 176.044 176.300 0.200 0.000 1.070 16 M CA 1.289 56.622 55.300 0.055 0.000 1.143 16 M CB 0.672 33.174 32.600 -0.163 0.000 1.498 16 M HN -0.072 nan 8.290 nan 0.000 0.445 17 T N 3.232 117.906 114.554 0.200 0.000 3.041 17 T HA 0.592 4.942 4.350 0.000 0.000 0.321 17 T C -1.605 173.244 174.700 0.248 0.000 1.184 17 T CA -0.619 61.635 62.100 0.258 0.000 1.050 17 T CB 1.346 70.292 68.868 0.130 0.000 1.159 17 T HN 0.460 nan 8.240 nan 0.000 0.469 18 V N 2.900 122.980 119.914 0.278 0.000 2.680 18 V HA 0.808 4.928 4.120 0.000 0.000 0.309 18 V C 0.592 176.666 176.094 -0.034 0.000 1.052 18 V CA -1.112 61.309 62.300 0.201 0.000 0.908 18 V CB 1.735 33.785 31.823 0.378 0.000 1.001 18 V HN 1.169 nan 8.190 nan 0.000 0.431 19 A N 2.690 125.440 122.820 -0.116 0.000 2.555 19 A HA 0.163 4.483 4.320 0.000 0.000 0.233 19 A C 0.298 177.365 177.584 -0.861 0.000 1.060 19 A CA 0.238 52.055 52.037 -0.366 0.000 0.759 19 A CB 0.008 18.867 19.000 -0.234 0.000 0.995 19 A HN 0.930 nan 8.150 nan 0.000 0.506 20 D N 1.898 121.951 120.400 -0.577 0.000 2.280 20 D HA 0.292 4.932 4.640 0.000 0.000 0.243 20 D C -0.499 175.498 176.300 -0.505 0.000 1.129 20 D CA -0.245 53.462 54.000 -0.487 0.000 0.848 20 D CB 0.340 41.014 40.800 -0.210 0.000 1.107 20 D HN 0.404 nan 8.370 nan 0.000 0.471 21 F N 2.073 122.046 119.950 0.039 0.000 2.664 21 F HA -0.006 4.521 4.527 0.000 0.000 0.301 21 F C 2.521 178.338 175.800 0.029 0.000 1.126 21 F CA -0.467 57.558 58.000 0.043 0.000 1.373 21 F CB 0.073 39.086 39.000 0.022 0.000 1.042 21 F HN 0.346 nan 8.300 nan 0.000 0.535 22 S N 0.196 115.957 115.700 0.103 0.000 2.380 22 S HA -0.306 4.164 4.470 0.000 0.000 0.229 22 S C 1.812 176.461 174.600 0.082 0.000 1.050 22 S CA 1.676 59.921 58.200 0.074 0.000 1.100 22 S CB -0.523 62.693 63.200 0.027 0.000 0.984 22 S HN 0.376 nan 8.310 nan 0.000 0.434 23 E N 1.166 121.411 120.200 0.075 0.000 2.393 23 E HA -0.021 4.329 4.350 0.000 0.000 0.201 23 E C 0.357 177.009 176.600 0.087 0.000 1.025 23 E CA 0.320 56.761 56.400 0.068 0.000 0.856 23 E CB -0.468 29.268 29.700 0.060 0.000 0.771 23 E HN 0.538 nan 8.360 nan 0.000 0.526 24 I N 2.550 123.197 120.570 0.128 0.000 2.471 24 I HA -0.053 4.117 4.170 0.000 0.000 0.294 24 I C 1.002 177.163 176.117 0.074 0.000 1.123 24 I CA 0.240 61.611 61.300 0.119 0.000 1.336 24 I CB -0.777 37.313 38.000 0.149 0.000 1.430 24 I HN -0.179 nan 8.210 nan 0.000 0.533 25 T N 6.800 121.386 114.554 0.054 0.000 2.946 25 T HA -0.055 4.295 4.350 0.000 0.000 0.312 25 T C 0.617 175.335 174.700 0.030 0.000 1.066 25 T CA -0.253 61.866 62.100 0.032 0.000 1.138 25 T CB 0.082 68.961 68.868 0.018 0.000 1.014 25 T HN 0.442 nan 8.240 nan 0.000 0.544 26 K N 4.069 124.482 120.400 0.021 0.000 2.320 26 K HA 0.184 4.505 4.320 0.000 0.000 0.269 26 K C 0.723 177.333 176.600 0.015 0.000 1.182 26 K CA 0.234 56.530 56.287 0.016 0.000 1.190 26 K CB -0.193 32.314 32.500 0.011 0.000 0.850 26 K HN 0.659 nan 8.250 nan 0.000 0.467 27 T N 0.956 115.520 114.554 0.017 0.000 2.931 27 T HA 0.167 4.517 4.350 0.000 0.000 0.125 27 T C -0.470 174.238 174.700 0.012 0.000 0.794 27 T CA 0.493 62.607 62.100 0.023 0.000 0.708 27 T CB 0.097 68.991 68.868 0.042 0.000 2.018 27 T HN 0.715 nan 8.240 nan 0.000 0.312 28 E N 0.220 120.428 120.200 0.013 0.000 3.681 28 E HA -0.097 4.253 4.350 0.000 0.000 0.213 28 E C -2.469 174.135 176.600 0.007 0.000 1.115 28 E CA 0.822 57.213 56.400 -0.015 0.000 2.194 28 E CB -2.041 27.632 29.700 -0.045 0.000 1.744 28 E HN 0.589 nan 8.360 nan 0.000 0.420 29 P HA -0.002 nan 4.420 nan 0.000 0.263 29 P C -0.201 177.129 177.300 0.050 0.000 1.195 29 P CA 0.674 63.786 63.100 0.020 0.000 0.762 29 P CB 0.599 32.308 31.700 0.014 0.000 0.799 30 E N 2.474 122.713 120.200 0.064 0.000 3.368 30 E HA 0.033 4.383 4.350 0.000 0.000 0.320 30 E C 0.164 176.837 176.600 0.122 0.000 1.507 30 E CA 0.167 56.642 56.400 0.125 0.000 1.600 30 E CB 0.094 29.853 29.700 0.098 0.000 1.117 30 E HN 0.332 nan 8.360 nan 0.000 0.726 31 K N 0.680 121.179 120.400 0.166 0.000 2.521 31 K HA 0.181 4.501 4.320 0.000 0.000 0.248 31 K C -1.101 175.533 176.600 0.057 0.000 0.978 31 K CA -0.271 56.059 56.287 0.070 0.000 0.947 31 K CB 0.528 33.016 32.500 -0.021 0.000 1.165 31 K HN 0.381 nan 8.250 nan 0.000 0.445 32 S N 3.789 119.511 115.700 0.037 0.000 2.569 32 S HA 0.218 4.688 4.470 0.000 0.000 0.274 32 S C 0.974 175.579 174.600 0.009 0.000 1.353 32 S CA -0.066 58.150 58.200 0.027 0.000 1.023 32 S CB 0.334 63.546 63.200 0.019 0.000 0.876 32 S HN 0.747 nan 8.310 nan 0.000 0.540 33 L N -1.307 119.920 121.223 0.007 0.000 4.434 33 L HA -0.164 4.176 4.340 0.000 0.000 0.053 33 L C 0.669 177.534 176.870 -0.008 0.000 4.043 33 L CA 0.949 55.785 54.840 -0.008 0.000 0.818 33 L CB -1.331 40.713 42.059 -0.026 0.000 3.417 33 L HN 0.642 nan 8.230 nan 0.000 1.073 34 V N 3.910 123.810 119.914 -0.023 0.000 2.324 34 V HA 0.239 4.359 4.120 0.000 0.000 0.244 34 V C 0.363 176.487 176.094 0.050 0.000 1.144 34 V CA 0.997 63.285 62.300 -0.020 0.000 1.158 34 V CB -1.320 30.446 31.823 -0.095 0.000 1.254 34 V HN 0.512 nan 8.190 nan 0.000 0.492 35 K N 3.372 123.790 120.400 0.029 0.000 1.399 35 K HA -0.165 4.155 4.320 0.000 0.000 0.763 35 K C -2.841 173.785 176.600 0.043 0.000 2.532 35 K CA 0.072 56.367 56.287 0.013 0.000 1.659 35 K CB -1.594 30.894 32.500 -0.020 0.000 2.789 35 K HN 0.445 nan 8.250 nan 0.000 0.162 36 P HA 0.525 nan 4.420 nan 0.000 0.310 36 P C -0.663 176.671 177.300 0.057 0.000 1.309 36 P CA -0.751 62.358 63.100 0.015 0.000 0.769 36 P CB 0.649 32.364 31.700 0.025 0.000 1.327 37 L N -1.593 119.695 121.223 0.109 0.000 2.409 37 L HA 0.466 4.806 4.340 0.000 0.000 0.255 37 L C 0.037 176.981 176.870 0.124 0.000 1.027 37 L CA -1.192 53.723 54.840 0.126 0.000 0.834 37 L CB 1.821 43.992 42.059 0.186 0.000 1.426 37 L HN 0.221 nan 8.230 nan 0.000 0.411 38 K N 2.237 122.689 120.400 0.087 0.000 2.412 38 K HA 0.042 4.362 4.320 0.000 0.000 0.284 38 K C -0.360 176.284 176.600 0.074 0.000 1.046 38 K CA 0.008 56.336 56.287 0.069 0.000 0.999 38 K CB 0.518 33.045 32.500 0.045 0.000 0.941 38 K HN 0.459 nan 8.250 nan 0.000 0.474 39 K N 4.555 125.003 120.400 0.080 0.000 2.296 39 K HA 0.087 4.407 4.320 0.000 0.000 0.257 39 K C -0.958 175.656 176.600 0.024 0.000 1.088 39 K CA -0.389 55.929 56.287 0.051 0.000 0.980 39 K CB 0.511 33.065 32.500 0.090 0.000 1.430 39 K HN 0.525 nan 8.250 nan 0.000 0.441 40 T N 2.736 117.292 114.554 0.003 0.000 2.695 40 T HA -0.021 4.329 4.350 0.000 0.000 0.264 40 T C 0.582 175.283 174.700 0.002 0.000 0.993 40 T CA 0.161 62.263 62.100 0.003 0.000 1.248 40 T CB 0.157 69.021 68.868 -0.007 0.000 0.946 40 T HN 0.639 nan 8.240 nan 0.000 0.526 41 G N 2.713 111.523 108.800 0.017 0.000 2.444 41 G HA2 0.497 4.457 3.960 0.000 0.000 0.303 41 G HA3 0.497 4.457 3.960 0.000 0.000 0.303 41 G C 0.303 175.214 174.900 0.018 0.000 1.032 41 G CA -0.658 44.456 45.100 0.024 0.000 1.137 41 G HN 0.835 nan 8.290 nan 0.000 0.430 42 G N 2.262 111.068 108.800 0.011 0.000 2.644 42 G HA2 0.469 4.429 3.960 0.000 0.000 0.300 42 G HA3 0.469 4.429 3.960 0.000 0.000 0.300 42 G C 0.547 175.453 174.900 0.011 0.000 1.395 42 G CA -0.997 44.108 45.100 0.009 0.000 0.964 42 G HN 0.713 nan 8.290 nan 0.000 0.511 43 R N 1.506 122.016 120.500 0.016 0.000 2.404 43 R HA 0.175 4.515 4.340 0.000 0.000 0.236 43 R C 0.375 176.678 176.300 0.005 0.000 1.044 43 R CA -0.095 56.015 56.100 0.018 0.000 1.133 43 R CB -0.739 29.578 30.300 0.028 0.000 1.142 43 R HN 0.662 nan 8.270 nan 0.000 0.512 44 N N -1.182 117.517 118.700 -0.002 0.000 4.104 44 N HA -0.021 4.719 4.740 0.000 0.000 0.214 44 N C -1.473 174.031 175.510 -0.011 0.000 1.270 44 N CA -0.949 52.095 53.050 -0.010 0.000 0.894 44 N CB 0.338 38.818 38.487 -0.012 0.000 1.495 44 N HN 0.089 nan 8.380 nan 0.000 0.506 45 N N 0.186 118.876 118.700 -0.016 0.000 2.240 45 N HA -0.081 4.659 4.740 0.000 0.000 0.250 45 N C -0.555 174.947 175.510 -0.013 0.000 1.316 45 N CA 0.419 53.459 53.050 -0.017 0.000 0.894 45 N CB -0.246 38.228 38.487 -0.021 0.000 1.101 45 N HN 0.665 nan 8.380 nan 0.000 0.491 46 Q N -0.277 119.515 119.800 -0.012 0.000 2.371 46 Q HA 0.355 4.695 4.340 0.000 0.000 0.254 46 Q C 0.790 176.785 176.000 -0.008 0.000 1.264 46 Q CA 0.437 56.234 55.803 -0.010 0.000 0.904 46 Q CB -0.673 28.059 28.738 -0.010 0.000 1.507 46 Q HN 0.864 nan 8.270 nan 0.000 0.495 47 G N 1.522 110.318 108.800 -0.007 0.000 2.539 47 G HA2 -0.218 3.742 3.960 0.000 0.000 0.230 47 G HA3 -0.218 3.742 3.960 0.000 0.000 0.230 47 G C -0.116 174.781 174.900 -0.006 0.000 1.758 47 G CA -0.721 44.376 45.100 -0.005 0.000 1.433 47 G HN 0.433 nan 8.290 nan 0.000 0.494 48 R N 1.358 121.854 120.500 -0.006 0.000 2.954 48 R HA 0.509 4.849 4.340 0.000 0.000 0.276 48 R C 0.900 177.193 176.300 -0.011 0.000 1.218 48 R CA 0.429 56.524 56.100 -0.007 0.000 1.149 48 R CB -0.783 29.514 30.300 -0.004 0.000 1.112 48 R HN 0.921 nan 8.270 nan 0.000 0.577 49 I N -1.663 118.899 120.570 -0.014 0.000 2.378 49 I HA 0.305 4.475 4.170 0.000 0.000 0.291 49 I C 0.834 176.939 176.117 -0.019 0.000 0.992 49 I CA -0.594 60.693 61.300 -0.022 0.000 1.154 49 I CB 1.861 39.838 38.000 -0.038 0.000 1.315 49 I HN 0.594 nan 8.210 nan 0.000 0.448 50 T N 1.543 116.082 114.554 -0.025 0.000 3.054 50 T HA 0.323 4.673 4.350 0.000 0.000 0.255 50 T C 0.302 174.978 174.700 -0.039 0.000 1.035 50 T CA -0.140 61.937 62.100 -0.038 0.000 0.941 50 T CB 0.054 68.894 68.868 -0.047 0.000 1.026 50 T HN 0.427 nan 8.240 nan 0.000 0.533 51 V N 2.469 122.367 119.914 -0.026 0.000 2.555 51 V HA 0.408 4.528 4.120 0.000 0.000 0.283 51 V C -0.345 175.720 176.094 -0.049 0.000 1.020 51 V CA -1.295 60.998 62.300 -0.011 0.000 0.883 51 V CB 1.332 33.161 31.823 0.009 0.000 1.030 51 V HN 0.376 nan 8.190 nan 0.000 0.448 52 R N 3.463 123.885 120.500 -0.129 0.000 2.811 52 R HA 0.357 4.697 4.340 0.000 0.000 0.265 52 R C 0.238 176.363 176.300 -0.292 0.000 1.026 52 R CA -0.141 55.682 56.100 -0.462 0.000 1.142 52 R CB -0.054 29.642 30.300 -1.007 0.000 1.027 52 R HN 0.582 nan 8.270 nan 0.000 0.465 53 F N -2.279 117.658 119.950 -0.022 0.000 3.034 53 F HA -0.263 4.264 4.527 0.000 0.000 0.286 53 F C -0.034 175.777 175.800 0.019 0.000 0.804 53 F CA 0.526 58.518 58.000 -0.014 0.000 1.161 53 F CB -1.424 37.540 39.000 -0.061 0.000 1.317 53 F HN 0.454 nan 8.300 nan 0.000 0.453 54 R N 0.716 121.298 120.500 0.136 0.000 2.668 54 R HA 0.899 5.239 4.340 0.000 0.000 0.279 54 R C 0.572 176.926 176.300 0.089 0.000 0.976 54 R CA -0.289 55.878 56.100 0.112 0.000 0.978 54 R CB 1.633 31.981 30.300 0.080 0.000 1.133 54 R HN 0.453 nan 8.270 nan 0.000 0.484 55 G N -0.839 108.015 108.800 0.091 0.000 2.337 55 G HA2 0.383 4.343 3.960 0.000 0.000 0.310 55 G HA3 0.383 4.343 3.960 0.000 0.000 0.310 55 G C -0.133 174.820 174.900 0.089 0.000 1.534 55 G CA 0.330 45.476 45.100 0.078 0.000 0.982 55 G HN 0.834 nan 8.290 nan 0.000 0.672 56 G N -0.485 108.362 108.800 0.078 0.000 2.562 56 G HA2 0.457 4.417 3.960 0.000 0.000 0.250 56 G HA3 0.457 4.417 3.960 0.000 0.000 0.250 56 G C 1.503 176.470 174.900 0.111 0.000 1.269 56 G CA 1.570 46.723 45.100 0.088 0.000 0.919 56 G HN 3.213 nan 8.290 nan 0.000 0.574 57 G N -2.048 106.841 108.800 0.148 0.000 2.879 57 G HA2 0.298 4.258 3.960 0.000 0.000 0.686 57 G HA3 0.298 4.258 3.960 0.000 0.000 0.686 57 G C -0.118 174.887 174.900 0.176 0.000 1.115 57 G CA 0.774 45.990 45.100 0.193 0.000 0.770 57 G HN 2.249 nan 8.290 nan 0.000 0.601 58 H N 1.336 120.467 119.070 0.102 0.000 3.152 58 H HA 0.177 4.733 4.556 0.000 0.000 0.319 58 H C 1.292 176.649 175.328 0.048 0.000 0.994 58 H CA 1.171 57.245 56.048 0.045 0.000 1.370 58 H CB 0.528 30.304 29.762 0.023 0.000 1.322 58 H HN 0.739 nan 8.280 nan 0.000 0.590 59 K N 3.561 123.996 120.400 0.057 0.000 2.440 59 K HA 0.038 4.358 4.320 0.000 0.000 0.270 59 K C -0.243 176.535 176.600 0.297 0.000 0.980 59 K CA -0.041 56.321 56.287 0.125 0.000 0.953 59 K CB 0.470 32.978 32.500 0.013 0.000 0.925 59 K HN 0.773 nan 8.250 nan 0.000 0.497 60 R N 3.946 124.552 120.500 0.176 0.000 2.579 60 R HA 0.177 4.517 4.340 0.000 0.000 0.260 60 R C -1.829 174.541 176.300 0.117 0.000 1.103 60 R CA -0.812 55.381 56.100 0.155 0.000 0.942 60 R CB 0.664 31.052 30.300 0.146 0.000 1.251 60 R HN 0.403 nan 8.270 nan 0.000 0.450 61 L N 4.477 125.759 121.223 0.098 0.000 2.305 61 L HA 0.323 4.663 4.340 0.000 0.000 0.281 61 L C 0.183 177.121 176.870 0.114 0.000 1.085 61 L CA -0.339 54.558 54.840 0.095 0.000 0.813 61 L CB 0.390 42.486 42.059 0.062 0.000 1.157 61 L HN 0.645 nan 8.230 nan 0.000 0.436 62 Y N 3.591 123.895 120.300 0.006 0.000 2.296 62 Y HA 0.267 4.817 4.550 0.000 0.000 0.343 62 Y C 0.103 175.987 175.900 -0.026 0.000 1.292 62 Y CA -0.451 57.644 58.100 -0.009 0.000 1.490 62 Y CB 0.647 39.111 38.460 0.005 0.000 1.359 62 Y HN 0.505 nan 8.280 nan 0.000 0.599 63 R N 4.351 124.136 120.500 -1.192 0.000 2.468 63 R HA 0.268 4.608 4.340 0.000 0.000 0.302 63 R C -1.070 174.461 176.300 -1.283 0.000 1.041 63 R CA -0.508 55.050 56.100 -0.904 0.000 0.899 63 R CB 0.943 30.834 30.300 -0.681 0.000 1.167 63 R HN 0.728 nan 8.270 nan 0.000 0.483 64 I N 5.930 126.081 120.570 -0.699 0.000 2.455 64 I HA 0.082 4.252 4.170 0.000 0.000 0.303 64 I C 0.176 176.185 176.117 -0.180 0.000 1.180 64 I CA -0.389 60.733 61.300 -0.297 0.000 1.469 64 I CB -0.139 37.855 38.000 -0.009 0.000 1.480 64 I HN 0.486 nan 8.210 nan 0.000 0.669 65 I N 4.567 124.986 120.570 -0.252 0.000 2.945 65 I HA 0.326 4.496 4.170 0.000 0.000 0.292 65 I C -0.174 175.765 176.117 -0.296 0.000 1.093 65 I CA -0.548 60.572 61.300 -0.299 0.000 1.336 65 I CB 0.504 38.150 38.000 -0.590 0.000 1.435 65 I HN 0.483 nan 8.210 nan 0.000 0.593 66 D N 2.699 122.921 120.400 -0.296 0.000 2.479 66 D HA 0.267 4.907 4.640 0.000 0.000 0.218 66 D C -0.019 176.123 176.300 -0.264 0.000 1.131 66 D CA -0.183 53.677 54.000 -0.233 0.000 0.916 66 D CB -0.542 40.163 40.800 -0.158 0.000 1.022 66 D HN 0.437 nan 8.370 nan 0.000 0.515 67 F N 2.578 122.471 119.950 -0.096 0.000 2.773 67 F HA 0.111 4.638 4.527 0.000 0.000 0.304 67 F C 0.840 176.530 175.800 -0.183 0.000 1.129 67 F CA -0.186 57.765 58.000 -0.082 0.000 1.378 67 F CB 0.294 39.279 39.000 -0.026 0.000 1.095 67 F HN 0.207 nan 8.300 nan 0.000 0.565 68 K N -0.261 119.993 120.400 -0.244 0.000 2.690 68 K HA 0.392 4.712 4.320 0.000 0.000 0.243 68 K C -0.068 176.039 176.600 -0.822 0.000 0.982 68 K CA -0.652 55.179 56.287 -0.760 0.000 0.955 68 K CB 1.232 32.900 32.500 -1.387 0.000 1.185 68 K HN 0.020 nan 8.250 nan 0.000 0.467 69 R N 1.259 121.448 120.500 -0.519 0.000 2.300 69 R HA 0.018 4.358 4.340 0.000 0.000 0.199 69 R C 0.663 176.740 176.300 -0.372 0.000 0.920 69 R CA 0.463 56.360 56.100 -0.339 0.000 1.046 69 R CB 0.031 30.295 30.300 -0.061 0.000 0.984 69 R HN 0.797 nan 8.270 nan 0.000 0.493 70 W N 0.822 121.818 121.300 -0.506 0.000 2.747 70 W HA -0.024 4.636 4.660 0.000 0.000 0.244 70 W C 0.520 176.890 176.519 -0.248 0.000 1.270 70 W CA -0.189 56.812 57.345 -0.574 0.000 1.333 70 W CB -0.385 28.602 29.460 -0.789 0.000 1.139 70 W HN -0.126 nan 8.180 nan 0.000 0.662 71 D N 1.382 121.502 120.400 -0.468 0.000 2.221 71 D HA -0.152 4.488 4.640 0.000 0.000 0.204 71 D C 1.142 177.371 176.300 -0.120 0.000 0.982 71 D CA 1.369 55.190 54.000 -0.297 0.000 0.857 71 D CB 0.032 40.586 40.800 -0.410 0.000 0.934 71 D HN 0.163 nan 8.370 nan 0.000 0.475 72 K N 0.213 120.568 120.400 -0.075 0.000 3.165 72 K HA 0.157 4.477 4.320 0.000 0.000 0.206 72 K C -0.361 176.295 176.600 0.093 0.000 1.123 72 K CA -0.253 56.033 56.287 -0.001 0.000 0.978 72 K CB 1.265 33.750 32.500 -0.025 0.000 0.749 72 K HN -0.055 nan 8.250 nan 0.000 0.454 73 V N -1.113 118.860 119.914 0.098 0.000 2.625 73 V HA 0.224 4.344 4.120 0.000 0.000 0.305 73 V C 1.250 177.414 176.094 0.116 0.000 1.055 73 V CA 1.177 63.558 62.300 0.134 0.000 1.209 73 V CB -0.134 31.778 31.823 0.148 0.000 0.877 73 V HN 0.777 nan 8.190 nan 0.000 0.489 74 G N 3.844 112.715 108.800 0.119 0.000 2.399 74 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 74 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 74 G C 0.042 175.000 174.900 0.096 0.000 1.096 74 G CA -0.053 45.105 45.100 0.096 0.000 0.650 74 G HN 0.983 nan 8.290 nan 0.000 0.512 75 I N 4.917 125.563 120.570 0.127 0.000 2.452 75 I HA 0.329 4.499 4.170 0.000 0.000 0.287 75 I C -1.285 174.920 176.117 0.147 0.000 1.079 75 I CA -1.742 59.653 61.300 0.157 0.000 1.387 75 I CB 1.038 39.173 38.000 0.225 0.000 1.404 75 I HN 0.104 nan 8.210 nan 0.000 0.522 76 P HA 0.475 nan 4.420 nan 0.000 0.278 76 P C -1.135 176.039 177.300 -0.210 0.000 1.266 76 P CA -0.440 62.621 63.100 -0.066 0.000 0.807 76 P CB 1.772 33.453 31.700 -0.032 0.000 1.094 77 A N 0.616 123.230 122.820 -0.343 0.000 2.572 77 A HA 0.553 4.873 4.320 0.000 0.000 0.295 77 A C -0.947 176.496 177.584 -0.235 0.000 1.072 77 A CA -0.755 51.019 52.037 -0.440 0.000 0.691 77 A CB 1.540 19.921 19.000 -1.033 0.000 1.291 77 A HN 0.511 nan 8.150 nan 0.000 0.404 78 K N 2.024 122.337 120.400 -0.145 0.000 2.240 78 K HA 0.492 4.812 4.320 0.000 0.000 0.271 78 K C -0.917 175.600 176.600 -0.138 0.000 1.018 78 K CA -0.424 55.803 56.287 -0.100 0.000 0.874 78 K CB 1.136 33.612 32.500 -0.041 0.000 1.098 78 K HN 0.481 nan 8.250 nan 0.000 0.458 79 V N 5.036 124.873 119.914 -0.127 0.000 2.420 79 V HA -0.077 4.043 4.120 0.000 0.000 0.274 79 V C 1.368 177.359 176.094 -0.171 0.000 1.003 79 V CA 0.615 62.834 62.300 -0.135 0.000 1.092 79 V CB 0.125 31.899 31.823 -0.082 0.000 1.002 79 V HN 0.962 nan 8.190 nan 0.000 0.473 80 A N 4.402 127.041 122.820 -0.302 0.000 1.970 80 A HA 0.563 4.883 4.320 0.000 0.000 0.216 80 A C 1.139 178.593 177.584 -0.216 0.000 1.170 80 A CA 1.265 53.073 52.037 -0.382 0.000 0.645 80 A CB 0.087 18.498 19.000 -0.982 0.000 0.816 80 A HN 1.176 nan 8.150 nan 0.000 0.447 81 A N -1.802 120.920 122.820 -0.162 0.000 2.506 81 A HA 0.711 5.031 4.320 0.000 0.000 0.305 81 A C -1.508 176.070 177.584 -0.010 0.000 1.166 81 A CA -0.403 51.594 52.037 -0.066 0.000 0.638 81 A CB 0.472 19.445 19.000 -0.046 0.000 1.336 81 A HN 0.274 nan 8.150 nan 0.000 0.493 82 I N 1.285 121.871 120.570 0.028 0.000 2.563 82 I HA 0.326 4.496 4.170 0.000 0.000 0.285 82 I C -0.922 175.239 176.117 0.073 0.000 1.123 82 I CA -0.130 61.201 61.300 0.051 0.000 1.059 82 I CB 1.852 39.874 38.000 0.036 0.000 1.229 82 I HN 0.926 nan 8.210 nan 0.000 0.442 83 E N 5.558 125.809 120.200 0.086 0.000 2.392 83 E HA 0.366 4.716 4.350 0.000 0.000 0.269 83 E C -1.350 175.281 176.600 0.053 0.000 0.924 83 E CA -0.910 55.539 56.400 0.083 0.000 0.784 83 E CB 2.385 32.149 29.700 0.107 0.000 1.292 83 E HN 0.370 nan 8.360 nan 0.000 0.447 84 Y N 1.501 121.764 120.300 -0.063 0.000 2.610 84 Y HA 0.106 4.656 4.550 0.000 0.000 0.332 84 Y C -0.493 175.329 175.900 -0.130 0.000 1.201 84 Y CA 0.742 58.790 58.100 -0.086 0.000 1.465 84 Y CB 0.775 39.149 38.460 -0.144 0.000 1.283 84 Y HN 0.579 nan 8.280 nan 0.000 0.563 85 D N 8.189 128.244 120.400 -0.575 0.000 2.358 85 D HA 0.234 4.874 4.640 0.000 0.000 0.253 85 D C -2.369 173.586 176.300 -0.575 0.000 1.288 85 D CA -2.242 51.481 54.000 -0.462 0.000 0.950 85 D CB 1.491 42.064 40.800 -0.379 0.000 1.197 85 D HN 0.333 nan 8.370 nan 0.000 0.550 86 P HA 0.001 nan 4.420 nan 0.000 0.242 86 P C 0.096 177.336 177.300 -0.101 0.000 1.198 86 P CA 0.238 63.182 63.100 -0.261 0.000 0.756 86 P CB 0.340 32.043 31.700 0.004 0.000 0.911 87 N N 0.255 118.897 118.700 -0.098 0.000 2.203 87 N HA 0.080 4.820 4.740 0.000 0.000 0.207 87 N C 0.631 176.145 175.510 0.007 0.000 1.130 87 N CA 0.115 53.176 53.050 0.018 0.000 0.861 87 N CB 0.840 39.412 38.487 0.142 0.000 1.005 87 N HN 0.436 nan 8.380 nan 0.000 0.507 88 R N -1.771 118.682 120.500 -0.078 0.000 2.733 88 R HA 0.352 4.692 4.340 0.000 0.000 0.272 88 R C 0.468 176.670 176.300 -0.163 0.000 1.029 88 R CA -0.584 55.473 56.100 -0.072 0.000 0.888 88 R CB 0.263 30.542 30.300 -0.035 0.000 1.251 88 R HN -0.138 nan 8.270 nan 0.000 0.464 89 S N -0.112 115.473 115.700 -0.192 0.000 2.414 89 S HA 0.094 4.564 4.470 0.000 0.000 0.227 89 S C 1.118 175.505 174.600 -0.355 0.000 1.022 89 S CA 0.333 58.276 58.200 -0.428 0.000 0.958 89 S CB -0.077 62.800 63.200 -0.538 0.000 0.797 89 S HN 0.725 nan 8.310 nan 0.000 0.493 90 A N 2.575 125.273 122.820 -0.203 0.000 2.371 90 A HA 0.548 4.868 4.320 0.000 0.000 0.257 90 A C 0.395 177.895 177.584 -0.139 0.000 1.089 90 A CA -0.711 51.242 52.037 -0.140 0.000 0.794 90 A CB 0.358 19.305 19.000 -0.088 0.000 1.029 90 A HN 0.351 nan 8.150 nan 0.000 0.488 91 R N 0.470 120.912 120.500 -0.096 0.000 2.410 91 R HA 0.396 4.736 4.340 0.000 0.000 0.288 91 R C -0.680 175.569 176.300 -0.085 0.000 1.051 91 R CA -0.388 55.664 56.100 -0.081 0.000 1.021 91 R CB 0.713 31.014 30.300 0.001 0.000 1.032 91 R HN 0.679 nan 8.270 nan 0.000 0.481 92 I N -0.782 119.717 120.570 -0.118 0.000 2.498 92 I HA 0.534 4.704 4.170 0.000 0.000 0.301 92 I C 0.020 176.152 176.117 0.026 0.000 0.984 92 I CA -0.923 60.317 61.300 -0.099 0.000 1.204 92 I CB 1.602 39.435 38.000 -0.278 0.000 1.362 92 I HN 0.508 nan 8.210 nan 0.000 0.471 93 A N 6.120 128.991 122.820 0.084 0.000 2.260 93 A HA 0.628 4.948 4.320 0.000 0.000 0.314 93 A C -0.494 177.200 177.584 0.183 0.000 1.257 93 A CA -0.649 51.448 52.037 0.099 0.000 0.871 93 A CB 0.727 19.748 19.000 0.036 0.000 1.166 93 A HN 0.839 nan 8.150 nan 0.000 0.522 94 L N 5.062 126.356 121.223 0.119 0.000 2.290 94 L HA 0.628 4.968 4.340 0.000 0.000 0.284 94 L C -1.193 175.551 176.870 -0.210 0.000 1.078 94 L CA -0.232 54.504 54.840 -0.175 0.000 0.815 94 L CB 0.569 42.454 42.059 -0.290 0.000 1.162 94 L HN 0.658 nan 8.230 nan 0.000 0.435 95 L N 3.374 124.489 121.223 -0.179 0.000 2.354 95 L HA 0.604 4.944 4.340 0.000 0.000 0.264 95 L C -0.872 176.007 176.870 0.015 0.000 1.008 95 L CA -0.663 54.079 54.840 -0.164 0.000 0.819 95 L CB 1.494 43.473 42.059 -0.134 0.000 1.339 95 L HN 0.390 nan 8.230 nan 0.000 0.420 96 H N 1.452 120.480 119.070 -0.070 0.000 2.581 96 H HA 0.488 5.044 4.556 0.000 0.000 0.308 96 H C -0.966 174.354 175.328 -0.013 0.000 1.040 96 H CA -0.652 55.390 56.048 -0.011 0.000 1.231 96 H CB 0.541 30.285 29.762 -0.029 0.000 1.396 96 H HN 0.548 nan 8.280 nan 0.000 0.467 97 Y N 0.951 121.285 120.300 0.057 0.000 2.299 97 Y HA -0.016 4.534 4.550 0.000 0.000 0.335 97 Y C 1.753 177.657 175.900 0.006 0.000 1.287 97 Y CA -0.344 57.765 58.100 0.016 0.000 1.424 97 Y CB 0.764 39.218 38.460 -0.010 0.000 1.326 97 Y HN 0.334 nan 8.280 nan 0.000 0.567 98 V N -0.095 119.905 119.914 0.144 0.000 3.041 98 V HA -0.150 3.970 4.120 0.000 0.000 0.260 98 V C 1.404 177.537 176.094 0.066 0.000 1.105 98 V CA 1.264 63.609 62.300 0.075 0.000 1.125 98 V CB -0.394 31.459 31.823 0.050 0.000 0.730 98 V HN 0.763 nan 8.190 nan 0.000 0.479 99 D N 1.059 121.519 120.400 0.100 0.000 2.311 99 D HA -0.042 4.598 4.640 0.000 0.000 0.212 99 D C 2.004 178.310 176.300 0.011 0.000 0.972 99 D CA 1.517 55.543 54.000 0.043 0.000 0.887 99 D CB 0.040 40.851 40.800 0.019 0.000 0.915 99 D HN 0.582 nan 8.370 nan 0.000 0.497 100 G N 0.937 109.752 108.800 0.024 0.000 2.175 100 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 100 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 100 G C 0.260 175.132 174.900 -0.046 0.000 0.982 100 G CA 0.278 45.359 45.100 -0.031 0.000 0.641 100 G HN 0.461 nan 8.290 nan 0.000 0.527 101 E N 1.157 121.351 120.200 -0.010 0.000 2.259 101 E HA 0.504 4.854 4.350 0.000 0.000 0.281 101 E C 0.224 176.849 176.600 0.042 0.000 1.037 101 E CA -0.374 55.992 56.400 -0.057 0.000 0.854 101 E CB 0.290 29.878 29.700 -0.186 0.000 1.051 101 E HN 0.359 nan 8.360 nan 0.000 0.409 102 K N 4.316 124.714 120.400 -0.003 0.000 2.159 102 K HA 0.508 4.828 4.320 0.000 0.000 0.266 102 K C -0.371 176.220 176.600 -0.015 0.000 0.975 102 K CA -0.561 55.768 56.287 0.070 0.000 0.865 102 K CB 1.586 34.091 32.500 0.007 0.000 1.087 102 K HN 0.434 nan 8.250 nan 0.000 0.446 103 R N 1.817 122.326 120.500 0.015 0.000 2.710 103 R HA 0.291 4.631 4.340 0.000 0.000 0.270 103 R C -1.299 174.964 176.300 -0.062 0.000 1.021 103 R CA -0.954 55.120 56.100 -0.043 0.000 0.889 103 R CB 1.283 31.575 30.300 -0.013 0.000 1.243 103 R HN 0.500 nan 8.270 nan 0.000 0.464 104 Y N 0.656 120.919 120.300 -0.061 0.000 2.361 104 Y HA 0.488 5.038 4.550 0.000 0.000 0.332 104 Y C 0.123 175.940 175.900 -0.139 0.000 1.101 104 Y CA -0.749 57.290 58.100 -0.101 0.000 1.137 104 Y CB 1.506 39.874 38.460 -0.153 0.000 1.207 104 Y HN 0.322 nan 8.280 nan 0.000 0.463 105 I N 2.907 123.527 120.570 0.084 0.000 3.002 105 I HA 0.379 4.549 4.170 0.000 0.000 0.310 105 I C -0.883 175.214 176.117 -0.034 0.000 1.087 105 I CA -1.240 60.051 61.300 -0.015 0.000 1.017 105 I CB 2.045 40.063 38.000 0.032 0.000 1.226 105 I HN 0.522 nan 8.210 nan 0.000 0.443 106 I N 4.710 125.259 120.570 -0.036 0.000 2.337 106 I HA 0.465 4.635 4.170 0.000 0.000 0.291 106 I C 0.130 176.258 176.117 0.018 0.000 1.046 106 I CA -0.455 60.835 61.300 -0.017 0.000 1.324 106 I CB 0.676 38.712 38.000 0.061 0.000 1.409 106 I HN 0.709 nan 8.210 nan 0.000 0.494 107 A N 10.106 132.914 122.820 -0.019 0.000 2.526 107 A HA 0.328 4.648 4.320 0.000 0.000 0.267 107 A C -2.322 175.218 177.584 -0.074 0.000 1.095 107 A CA -0.864 51.161 52.037 -0.018 0.000 0.775 107 A CB -0.761 18.230 19.000 -0.015 0.000 1.036 107 A HN 0.640 nan 8.150 nan 0.000 0.510 108 P HA 0.191 nan 4.420 nan 0.000 0.279 108 P C -0.622 176.642 177.300 -0.061 0.000 1.276 108 P CA -0.575 62.436 63.100 -0.149 0.000 0.801 108 P CB 0.643 32.363 31.700 0.032 0.000 1.127 109 D N -1.114 119.253 120.400 -0.057 0.000 2.417 109 D HA 0.322 4.962 4.640 0.000 0.000 0.250 109 D C 1.445 177.747 176.300 0.003 0.000 1.166 109 D CA 1.892 55.880 54.000 -0.020 0.000 0.881 109 D CB -0.140 40.652 40.800 -0.013 0.000 1.164 109 D HN 0.680 nan 8.370 nan 0.000 0.467 110 G N 3.959 112.762 108.800 0.005 0.000 3.400 110 G HA2 -0.253 3.707 3.960 0.000 0.000 0.209 110 G HA3 -0.253 3.707 3.960 0.000 0.000 0.209 110 G C 0.353 175.258 174.900 0.009 0.000 1.411 110 G CA -0.103 45.003 45.100 0.009 0.000 0.917 110 G HN 0.721 nan 8.290 nan 0.000 0.570 111 L N 2.440 123.670 121.223 0.012 0.000 3.152 111 L HA 0.011 4.351 4.340 0.000 0.000 0.321 111 L C 0.211 177.082 176.870 0.002 0.000 0.979 111 L CA 1.689 56.535 54.840 0.009 0.000 0.936 111 L CB -0.952 41.116 42.059 0.015 0.000 1.465 111 L HN 0.683 nan 8.230 nan 0.000 0.505 112 Q N 3.133 122.932 119.800 -0.003 0.000 2.248 112 Q HA 0.584 4.924 4.340 0.000 0.000 0.263 112 Q C -0.128 175.862 176.000 -0.017 0.000 1.007 112 Q CA -0.891 54.909 55.803 -0.006 0.000 0.877 112 Q CB 1.619 30.355 28.738 -0.003 0.000 1.315 112 Q HN 0.465 nan 8.270 nan 0.000 0.454 113 V N 1.316 121.219 119.914 -0.018 0.000 2.872 113 V HA 0.281 4.401 4.120 0.000 0.000 0.307 113 V C 1.420 177.496 176.094 -0.030 0.000 1.072 113 V CA 1.702 63.983 62.300 -0.032 0.000 1.148 113 V CB 0.215 32.021 31.823 -0.029 0.000 0.954 113 V HN 1.047 nan 8.190 nan 0.000 0.490 114 G N 2.455 111.230 108.800 -0.041 0.000 2.399 114 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 114 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 114 G C 0.448 175.328 174.900 -0.033 0.000 1.096 114 G CA 0.354 45.436 45.100 -0.031 0.000 0.650 114 G HN 0.835 nan 8.290 nan 0.000 0.512 115 Q N 0.942 120.723 119.800 -0.033 0.000 2.369 115 Q HA 0.386 4.726 4.340 0.000 0.000 0.295 115 Q C 0.483 176.455 176.000 -0.047 0.000 1.075 115 Q CA 0.562 56.346 55.803 -0.032 0.000 0.941 115 Q CB 0.372 29.095 28.738 -0.025 0.000 1.260 115 Q HN 0.518 nan 8.270 nan 0.000 0.417 116 Q N 1.113 120.888 119.800 -0.043 0.000 2.185 116 Q HA 0.728 5.068 4.340 0.000 0.000 0.225 116 Q C -1.574 174.386 176.000 -0.066 0.000 0.983 116 Q CA -0.488 55.280 55.803 -0.059 0.000 0.950 116 Q CB 1.930 30.643 28.738 -0.041 0.000 1.176 116 Q HN 0.471 nan 8.270 nan 0.000 0.510 117 V N 0.701 120.559 119.914 -0.094 0.000 3.177 117 V HA 0.770 4.890 4.120 0.000 0.000 0.287 117 V C -1.935 174.095 176.094 -0.107 0.000 1.465 117 V CA -0.373 61.875 62.300 -0.087 0.000 1.020 117 V CB 2.205 33.967 31.823 -0.102 0.000 1.152 117 V HN 0.587 nan 8.190 nan 0.000 0.448 118 V N 3.645 123.530 119.914 -0.049 0.000 3.278 118 V HA 0.982 5.102 4.120 0.000 0.000 0.288 118 V C -1.149 174.977 176.094 0.053 0.000 1.514 118 V CA 0.255 62.549 62.300 -0.011 0.000 1.051 118 V CB 2.272 34.100 31.823 0.007 0.000 1.163 118 V HN 2.139 nan 8.190 nan 0.000 0.458 119 A N 2.165 125.051 122.820 0.110 0.000 2.422 119 A HA 1.066 5.386 4.320 0.000 0.000 0.302 119 A C -0.127 177.597 177.584 0.233 0.000 1.041 119 A CA 0.124 52.269 52.037 0.179 0.000 0.708 119 A CB 1.714 20.847 19.000 0.221 0.000 1.257 119 A HN 2.519 nan 8.150 nan 0.000 0.414 120 G N 1.154 110.101 108.800 0.244 0.000 2.336 120 G HA2 0.423 4.383 3.960 0.000 0.000 0.300 120 G HA3 0.423 4.383 3.960 0.000 0.000 0.300 120 G C -2.834 172.075 174.900 0.015 0.000 1.375 120 G CA -0.106 45.126 45.100 0.220 0.000 0.885 120 G HN 0.300 nan 8.290 nan 0.000 0.599 121 P HA -0.111 nan 4.420 nan 0.000 0.216 121 P C 1.461 178.871 177.300 0.183 0.000 1.154 121 P CA 2.017 65.063 63.100 -0.091 0.000 0.865 121 P CB 0.050 31.876 31.700 0.209 0.000 0.789 122 D N 0.758 121.242 120.400 0.141 0.000 2.143 122 D HA -0.151 4.489 4.640 0.000 0.000 0.230 122 D C 0.624 176.978 176.300 0.090 0.000 1.058 122 D CA 1.204 55.274 54.000 0.118 0.000 0.947 122 D CB -1.646 39.208 40.800 0.090 0.000 1.269 122 D HN 0.215 nan 8.370 nan 0.000 0.498 123 A N 1.246 124.106 122.820 0.066 0.000 1.604 123 A HA -0.080 4.240 4.320 0.000 0.000 0.338 123 A C -2.058 175.550 177.584 0.041 0.000 1.035 123 A CA 0.391 52.456 52.037 0.048 0.000 1.551 123 A CB -1.294 17.729 19.000 0.038 0.000 0.650 123 A HN 0.506 nan 8.150 nan 0.000 0.177 124 P HA 0.218 nan 4.420 nan 0.000 0.271 124 P C 0.015 177.329 177.300 0.024 0.000 1.216 124 P CA -0.299 62.818 63.100 0.028 0.000 0.776 124 P CB 0.550 32.263 31.700 0.021 0.000 0.881 125 I N 3.206 123.790 120.570 0.024 0.000 2.472 125 I HA 0.082 4.252 4.170 0.000 0.000 0.305 125 I C 0.711 176.840 176.117 0.020 0.000 1.196 125 I CA 0.847 62.159 61.300 0.020 0.000 1.613 125 I CB -1.825 36.188 38.000 0.022 0.000 1.501 125 I HN 0.380 nan 8.210 nan 0.000 0.754 126 Q N 2.755 122.567 119.800 0.019 0.000 2.359 126 Q HA 0.406 4.746 4.340 0.000 0.000 0.274 126 Q C -0.575 175.442 176.000 0.028 0.000 1.074 126 Q CA -0.770 55.046 55.803 0.021 0.000 0.810 126 Q CB 3.197 31.944 28.738 0.016 0.000 1.342 126 Q HN 0.217 nan 8.270 nan 0.000 0.427 127 V N 2.401 122.337 119.914 0.037 0.000 2.717 127 V HA 0.012 4.132 4.120 0.000 0.000 0.302 127 V C 1.374 177.503 176.094 0.057 0.000 1.097 127 V CA 2.395 64.730 62.300 0.059 0.000 1.262 127 V CB -0.276 31.580 31.823 0.055 0.000 0.846 127 V HN 1.113 nan 8.190 nan 0.000 0.485 128 G N 3.997 112.848 108.800 0.085 0.000 2.232 128 G HA2 -0.211 3.749 3.960 0.000 0.000 0.226 128 G HA3 -0.211 3.749 3.960 0.000 0.000 0.226 128 G C 0.161 175.081 174.900 0.034 0.000 0.996 128 G CA -0.015 45.126 45.100 0.068 0.000 0.626 128 G HN 0.623 nan 8.290 nan 0.000 0.509 129 N N 1.366 120.080 118.700 0.023 0.000 2.518 129 N HA 0.665 5.405 4.740 0.000 0.000 0.283 129 N C 0.095 175.616 175.510 0.018 0.000 1.119 129 N CA 0.699 53.761 53.050 0.021 0.000 0.983 129 N CB 1.597 40.095 38.487 0.018 0.000 1.139 129 N HN 0.832 nan 8.380 nan 0.000 0.465 130 A N 1.843 124.696 122.820 0.056 0.000 2.342 130 A HA 0.768 5.088 4.320 0.000 0.000 0.323 130 A C -1.075 176.547 177.584 0.063 0.000 1.125 130 A CA -0.450 51.638 52.037 0.085 0.000 0.785 130 A CB 0.428 19.542 19.000 0.191 0.000 1.221 130 A HN 0.462 nan 8.150 nan 0.000 0.463 131 L N 1.201 122.316 121.223 -0.181 0.000 2.409 131 L HA 0.610 4.950 4.340 0.000 0.000 0.255 131 L C -2.844 173.451 176.870 -0.959 0.000 1.027 131 L CA -2.164 52.340 54.840 -0.561 0.000 0.834 131 L CB 1.066 42.936 42.059 -0.316 0.000 1.426 131 L HN 0.269 nan 8.230 nan 0.000 0.411 132 P HA 0.222 nan 4.420 nan 0.000 0.267 132 P C 1.063 178.050 177.300 -0.521 0.000 1.205 132 P CA -0.066 62.438 63.100 -0.994 0.000 0.765 132 P CB 0.553 31.624 31.700 -1.049 0.000 0.828 133 L N 2.975 124.035 121.223 -0.272 0.000 2.054 133 L HA -0.336 4.004 4.340 0.000 0.000 0.220 133 L C 2.498 179.339 176.870 -0.048 0.000 1.081 133 L CA 1.917 56.684 54.840 -0.121 0.000 0.780 133 L CB -0.608 41.415 42.059 -0.061 0.000 0.893 133 L HN 0.487 nan 8.230 nan 0.000 0.438 134 R N -0.253 120.237 120.500 -0.017 0.000 2.189 134 R HA -0.243 4.097 4.340 0.000 0.000 0.252 134 R C 1.960 178.486 176.300 0.375 0.000 1.134 134 R CA 2.179 58.396 56.100 0.195 0.000 0.954 134 R CB -0.768 29.792 30.300 0.432 0.000 0.890 134 R HN 0.409 nan 8.270 nan 0.000 0.443 135 F N 0.197 120.080 119.950 -0.112 0.000 2.731 135 F HA 0.191 4.718 4.527 0.000 0.000 0.304 135 F C 0.379 176.135 175.800 -0.074 0.000 1.133 135 F CA -0.920 57.028 58.000 -0.086 0.000 1.380 135 F CB 0.186 39.133 39.000 -0.089 0.000 1.079 135 F HN -0.093 nan 8.300 nan 0.000 0.550 136 I N 1.688 122.316 120.570 0.097 0.000 2.353 136 I HA 0.246 4.416 4.170 0.000 0.000 0.293 136 I C -2.254 173.884 176.117 0.037 0.000 0.992 136 I CA -2.466 58.856 61.300 0.037 0.000 1.268 136 I CB 0.459 38.454 38.000 -0.008 0.000 1.387 136 I HN -0.254 nan 8.210 nan 0.000 0.478 137 P HA -0.005 nan 4.420 nan 0.000 0.262 137 P C -0.141 177.170 177.300 0.019 0.000 1.199 137 P CA -0.025 63.088 63.100 0.021 0.000 0.763 137 P CB 0.316 32.027 31.700 0.019 0.000 0.790 138 V N 4.298 124.222 119.914 0.017 0.000 2.843 138 V HA 0.029 4.149 4.120 0.000 0.000 0.305 138 V C 1.710 177.815 176.094 0.019 0.000 1.120 138 V CA 2.546 64.856 62.300 0.018 0.000 1.254 138 V CB -0.163 31.669 31.823 0.015 0.000 0.901 138 V HN 1.030 nan 8.190 nan 0.000 0.503 139 G N 3.573 112.385 108.800 0.021 0.000 2.304 139 G HA2 -0.288 3.672 3.960 0.000 0.000 0.252 139 G HA3 -0.288 3.672 3.960 0.000 0.000 0.252 139 G C 0.428 175.343 174.900 0.024 0.000 1.014 139 G CA 0.654 45.767 45.100 0.022 0.000 0.619 139 G HN 1.578 nan 8.290 nan 0.000 0.525 140 T N -0.084 114.484 114.554 0.024 0.000 2.940 140 T HA 0.533 4.883 4.350 0.000 0.000 0.309 140 T C 0.912 175.632 174.700 0.033 0.000 1.056 140 T CA 0.051 62.167 62.100 0.027 0.000 1.137 140 T CB 1.859 70.741 68.868 0.024 0.000 0.976 140 T HN 1.802 nan 8.240 nan 0.000 0.547 141 V N 1.358 121.296 119.914 0.041 0.000 3.083 141 V HA 0.880 5.000 4.120 0.000 0.000 0.306 141 V C 0.109 176.241 176.094 0.063 0.000 1.077 141 V CA -0.670 61.661 62.300 0.053 0.000 1.073 141 V CB 1.210 33.069 31.823 0.060 0.000 1.081 141 V HN 1.069 nan 8.190 nan 0.000 0.474 142 V N 2.785 122.747 119.914 0.079 0.000 3.236 142 V HA 0.561 4.681 4.120 0.000 0.000 0.287 142 V C -0.814 175.351 176.094 0.119 0.000 1.491 142 V CA 0.019 62.362 62.300 0.071 0.000 1.037 142 V CB 2.121 33.947 31.823 0.006 0.000 1.160 142 V HN 1.538 nan 8.190 nan 0.000 0.453 143 H N 2.757 121.860 119.070 0.054 0.000 3.779 143 H HA 0.734 5.290 4.556 0.000 0.000 0.320 143 H C 0.702 176.081 175.328 0.085 0.000 1.666 143 H CA -0.169 55.917 56.048 0.064 0.000 1.439 143 H CB 0.890 30.691 29.762 0.064 0.000 1.281 143 H HN 1.836 nan 8.280 nan 0.000 0.809 144 A N 0.854 123.826 122.820 0.252 0.000 1.860 144 A HA -0.075 4.245 4.320 0.000 0.000 0.246 144 A C 0.129 177.773 177.584 0.100 0.000 1.217 144 A CA 0.904 53.063 52.037 0.203 0.000 0.766 144 A CB -2.422 16.767 19.000 0.315 0.000 1.122 144 A HN 0.422 nan 8.150 nan 0.000 0.316 145 V N 1.961 121.925 119.914 0.084 0.000 2.644 145 V HA 0.269 4.389 4.120 0.000 0.000 0.295 145 V C 0.834 176.980 176.094 0.087 0.000 1.053 145 V CA -0.646 61.701 62.300 0.077 0.000 0.987 145 V CB 1.492 33.352 31.823 0.062 0.000 1.006 145 V HN 0.752 nan 8.190 nan 0.000 0.472 146 E N 1.241 121.514 120.200 0.121 0.000 2.318 146 E HA 0.230 4.580 4.350 0.000 0.000 0.265 146 E C 0.224 176.874 176.600 0.084 0.000 1.069 146 E CA -0.598 55.879 56.400 0.128 0.000 0.893 146 E CB 1.570 31.392 29.700 0.204 0.000 1.076 146 E HN 0.475 nan 8.360 nan 0.000 0.414 147 L N 1.222 122.480 121.223 0.059 0.000 2.357 147 L HA 0.150 4.490 4.340 0.000 0.000 0.211 147 L C -0.064 176.826 176.870 0.034 0.000 1.075 147 L CA 1.348 56.211 54.840 0.039 0.000 0.830 147 L CB 0.474 42.543 42.059 0.016 0.000 0.996 147 L HN 0.463 nan 8.230 nan 0.000 0.467 148 E N 0.532 120.749 120.200 0.027 0.000 2.290 148 E HA 0.306 4.656 4.350 0.000 0.000 0.274 148 E C -2.507 174.085 176.600 -0.014 0.000 0.889 148 E CA -2.364 54.028 56.400 -0.014 0.000 0.760 148 E CB 1.741 31.412 29.700 -0.049 0.000 1.206 148 E HN -0.129 nan 8.360 nan 0.000 0.419 149 P HA -0.144 nan 4.420 nan 0.000 0.260 149 P C -0.269 176.919 177.300 -0.186 0.000 1.172 149 P CA 0.488 63.533 63.100 -0.091 0.000 0.760 149 P CB 0.499 32.136 31.700 -0.106 0.000 0.773 150 K N 1.284 121.494 120.400 -0.317 0.000 3.583 150 K HA -0.159 4.161 4.320 0.000 0.000 0.287 150 K C 0.772 177.468 176.600 0.159 0.000 1.269 150 K CA 1.291 57.281 56.287 -0.495 0.000 0.998 150 K CB -1.748 30.458 32.500 -0.491 0.000 1.284 150 K HN 0.570 nan 8.250 nan 0.000 0.472 151 K N 1.132 121.625 120.400 0.154 0.000 2.444 151 K HA 0.178 4.498 4.320 0.000 0.000 0.193 151 K C 0.690 177.414 176.600 0.208 0.000 1.024 151 K CA 0.605 56.988 56.287 0.161 0.000 1.077 151 K CB 0.530 33.068 32.500 0.064 0.000 0.833 151 K HN 0.449 nan 8.250 nan 0.000 0.517 152 G N 1.321 110.328 108.800 0.346 0.000 2.777 152 G HA2 -0.123 3.837 3.960 0.000 0.000 0.686 152 G HA3 -0.123 3.837 3.960 0.000 0.000 0.686 152 G C -0.330 174.645 174.900 0.124 0.000 1.177 152 G CA -0.685 44.543 45.100 0.213 0.000 0.775 152 G HN 0.289 nan 8.290 nan 0.000 0.613 153 A N 1.154 124.046 122.820 0.121 0.000 2.567 153 A HA 0.539 4.859 4.320 0.000 0.000 0.240 153 A C 1.174 178.671 177.584 -0.145 0.000 1.053 153 A CA 1.387 53.460 52.037 0.061 0.000 0.755 153 A CB 0.140 19.253 19.000 0.189 0.000 0.978 153 A HN 1.059 nan 8.150 nan 0.000 0.507 154 K N 1.036 121.380 120.400 -0.093 0.000 2.582 154 K HA 0.257 4.577 4.320 0.000 0.000 0.204 154 K C -1.168 175.388 176.600 -0.073 0.000 1.221 154 K CA -0.183 56.017 56.287 -0.145 0.000 1.048 154 K CB 0.469 32.911 32.500 -0.097 0.000 1.011 154 K HN 0.499 nan 8.250 nan 0.000 0.597 155 L N 0.478 121.691 121.223 -0.016 0.000 2.354 155 L HA 0.555 4.895 4.340 0.000 0.000 0.264 155 L C -0.484 176.421 176.870 0.058 0.000 1.008 155 L CA -0.562 54.289 54.840 0.019 0.000 0.819 155 L CB 1.668 43.747 42.059 0.034 0.000 1.339 155 L HN 0.188 nan 8.230 nan 0.000 0.420 156 A N 2.590 125.446 122.820 0.060 0.000 2.046 156 A HA -0.203 4.117 4.320 0.000 0.000 0.265 156 A C 0.826 178.487 177.584 0.128 0.000 1.343 156 A CA 1.606 53.695 52.037 0.088 0.000 0.749 156 A CB -1.190 17.873 19.000 0.104 0.000 1.171 156 A HN 0.852 nan 8.150 nan 0.000 0.316 157 R N -0.315 120.242 120.500 0.095 0.000 2.527 157 R HA 0.572 4.912 4.340 0.000 0.000 0.402 157 R C 0.289 176.630 176.300 0.068 0.000 0.933 157 R CA 0.366 56.541 56.100 0.125 0.000 1.171 157 R CB 0.079 30.485 30.300 0.177 0.000 1.612 157 R HN 1.402 nan 8.270 nan 0.000 0.546 158 A N 1.672 124.514 122.820 0.037 0.000 2.290 158 A HA 0.725 5.045 4.320 0.000 0.000 0.310 158 A C 0.520 178.095 177.584 -0.014 0.000 1.202 158 A CA -0.261 51.782 52.037 0.010 0.000 0.837 158 A CB 0.665 19.680 19.000 0.026 0.000 1.139 158 A HN 0.465 nan 8.150 nan 0.000 0.509 159 A N 1.657 124.435 122.820 -0.069 0.000 2.591 159 A HA 0.357 4.677 4.320 0.000 0.000 0.265 159 A C 1.726 179.307 177.584 -0.004 0.000 0.946 159 A CA 1.393 53.383 52.037 -0.079 0.000 0.928 159 A CB -0.955 17.918 19.000 -0.211 0.000 0.816 159 A HN 2.843 nan 8.150 nan 0.000 0.466 160 G N 2.135 110.927 108.800 -0.013 0.000 2.155 160 G HA2 -0.154 3.806 3.960 0.000 0.000 0.257 160 G HA3 -0.154 3.806 3.960 0.000 0.000 0.257 160 G C 0.546 175.454 174.900 0.015 0.000 0.983 160 G CA 1.377 46.482 45.100 0.008 0.000 0.676 160 G HN 2.370 nan 8.290 nan 0.000 0.528 161 T N -1.882 112.679 114.554 0.011 0.000 2.897 161 T HA 0.872 5.222 4.350 0.000 0.000 0.278 161 T C 0.091 174.818 174.700 0.045 0.000 0.981 161 T CA 0.488 62.608 62.100 0.033 0.000 0.973 161 T CB 2.328 71.222 68.868 0.043 0.000 1.092 161 T HN 1.946 nan 8.240 nan 0.000 0.543 162 S N -1.054 114.686 115.700 0.067 0.000 2.633 162 S HA 0.676 5.146 4.470 0.000 0.000 0.271 162 S C -1.171 173.476 174.600 0.079 0.000 1.112 162 S CA -0.803 57.454 58.200 0.096 0.000 0.828 162 S CB 0.666 63.918 63.200 0.087 0.000 1.086 162 S HN 1.636 nan 8.310 nan 0.000 0.461 163 A N 0.666 123.535 122.820 0.083 0.000 2.384 163 A HA 0.879 5.199 4.320 0.000 0.000 0.312 163 A C -0.788 176.830 177.584 0.056 0.000 1.113 163 A CA -0.762 51.313 52.037 0.063 0.000 0.779 163 A CB 1.889 20.926 19.000 0.062 0.000 1.307 163 A HN 0.897 nan 8.150 nan 0.000 0.436 164 Q N 0.847 120.675 119.800 0.047 0.000 2.337 164 Q HA 0.580 4.920 4.340 0.000 0.000 0.266 164 Q C -1.375 174.648 176.000 0.038 0.000 1.023 164 Q CA -0.582 55.246 55.803 0.041 0.000 0.829 164 Q CB 1.375 30.135 28.738 0.036 0.000 1.306 164 Q HN 0.712 nan 8.270 nan 0.000 0.449 165 I N 4.158 124.749 120.570 0.034 0.000 2.347 165 I HA -0.016 4.154 4.170 0.000 0.000 0.294 165 I C 0.553 176.688 176.117 0.030 0.000 1.090 165 I CA 0.085 61.404 61.300 0.032 0.000 1.314 165 I CB 1.052 39.067 38.000 0.026 0.000 1.423 165 I HN 0.700 nan 8.210 nan 0.000 0.503 166 Q N 4.145 123.965 119.800 0.033 0.000 2.398 166 Q HA 0.272 4.612 4.340 0.000 0.000 0.204 166 Q C 0.500 176.517 176.000 0.029 0.000 0.932 166 Q CA 0.323 56.144 55.803 0.030 0.000 0.916 166 Q CB 0.802 29.559 28.738 0.032 0.000 1.024 166 Q HN 0.905 nan 8.270 nan 0.000 0.504 167 G N -0.836 107.983 108.800 0.032 0.000 2.352 167 G HA2 0.261 4.221 3.960 0.000 0.000 0.302 167 G HA3 0.261 4.221 3.960 0.000 0.000 0.302 167 G C -1.553 173.369 174.900 0.036 0.000 1.370 167 G CA -1.137 43.980 45.100 0.029 0.000 0.918 167 G HN -0.068 nan 8.290 nan 0.000 0.610 168 R N -0.047 120.472 120.500 0.032 0.000 2.782 168 R HA 0.823 5.163 4.340 0.000 0.000 0.258 168 R C -0.362 175.967 176.300 0.049 0.000 1.055 168 R CA -0.908 55.214 56.100 0.037 0.000 1.065 168 R CB 1.267 31.577 30.300 0.016 0.000 1.172 168 R HN 0.741 nan 8.270 nan 0.000 0.510 169 E N -0.404 119.837 120.200 0.067 0.000 3.152 169 E HA 0.235 4.585 4.350 0.000 0.000 0.320 169 E C -0.307 176.359 176.600 0.111 0.000 1.108 169 E CA 0.385 56.834 56.400 0.081 0.000 1.032 169 E CB -0.237 29.519 29.700 0.094 0.000 1.351 169 E HN 0.930 nan 8.360 nan 0.000 0.391 170 G N 1.648 110.487 108.800 0.066 0.000 2.709 170 G HA2 -0.234 3.726 3.960 0.000 0.000 0.228 170 G HA3 -0.234 3.726 3.960 0.000 0.000 0.228 170 G C -0.010 174.880 174.900 -0.017 0.000 1.215 170 G CA 0.014 45.149 45.100 0.058 0.000 1.003 170 G HN 0.315 nan 8.290 nan 0.000 0.584 171 D N 0.874 121.237 120.400 -0.061 0.000 2.336 171 D HA 0.327 4.967 4.640 0.000 0.000 0.228 171 D C -0.388 175.507 176.300 -0.676 0.000 1.120 171 D CA 0.695 54.464 54.000 -0.386 0.000 0.839 171 D CB 0.162 40.722 40.800 -0.399 0.000 0.932 171 D HN 0.270 nan 8.370 nan 0.000 0.509 172 Y N 0.022 120.279 120.300 -0.072 0.000 2.338 172 Y HA 0.282 4.832 4.550 0.000 0.000 0.333 172 Y C 0.027 175.922 175.900 -0.009 0.000 0.968 172 Y CA -1.009 57.075 58.100 -0.027 0.000 1.123 172 Y CB 1.898 40.399 38.460 0.069 0.000 1.165 172 Y HN -0.296 nan 8.280 nan 0.000 0.452 173 V N 5.188 125.169 119.914 0.111 0.000 2.644 173 V HA 0.515 4.635 4.120 0.000 0.000 0.295 173 V C -0.501 175.661 176.094 0.113 0.000 1.053 173 V CA -0.602 61.747 62.300 0.081 0.000 0.987 173 V CB 0.929 32.773 31.823 0.036 0.000 1.006 173 V HN 0.579 nan 8.190 nan 0.000 0.472 174 I N 6.701 127.323 120.570 0.085 0.000 2.352 174 I HA 0.388 4.558 4.170 0.000 0.000 0.290 174 I C 0.155 176.309 176.117 0.063 0.000 1.036 174 I CA 0.376 61.723 61.300 0.078 0.000 1.336 174 I CB 0.879 38.916 38.000 0.062 0.000 1.407 174 I HN 0.498 nan 8.210 nan 0.000 0.497 175 L N 6.234 127.496 121.223 0.065 0.000 2.334 175 L HA 0.585 4.925 4.340 0.000 0.000 0.273 175 L C 0.039 176.938 176.870 0.049 0.000 1.013 175 L CA -1.039 53.834 54.840 0.055 0.000 0.816 175 L CB 1.833 43.927 42.059 0.058 0.000 1.278 175 L HN 0.541 nan 8.230 nan 0.000 0.431 176 R N 3.301 123.827 120.500 0.044 0.000 2.275 176 R HA 0.518 4.858 4.340 0.000 0.000 0.326 176 R C -0.994 175.331 176.300 0.041 0.000 0.973 176 R CA -0.493 55.631 56.100 0.039 0.000 0.854 176 R CB 0.501 30.822 30.300 0.035 0.000 1.156 176 R HN 0.522 nan 8.270 nan 0.000 0.487 177 L N 5.614 126.861 121.223 0.041 0.000 2.475 177 L HA 0.354 4.694 4.340 0.000 0.000 0.253 177 L C -1.384 175.510 176.870 0.039 0.000 1.198 177 L CA -2.197 52.668 54.840 0.042 0.000 0.814 177 L CB 0.393 42.476 42.059 0.039 0.000 1.134 177 L HN 0.456 nan 8.230 nan 0.000 0.478 178 P HA -0.216 nan 4.420 nan 0.000 0.216 178 P C 1.761 179.081 177.300 0.034 0.000 1.153 178 P CA 1.715 64.839 63.100 0.039 0.000 0.858 178 P CB 0.097 31.822 31.700 0.041 0.000 0.789 179 S N -1.746 113.973 115.700 0.032 0.000 2.400 179 S HA -0.039 4.431 4.470 0.000 0.000 0.232 179 S C 1.802 176.418 174.600 0.027 0.000 1.025 179 S CA 1.600 59.817 58.200 0.029 0.000 0.993 179 S CB -1.275 61.941 63.200 0.026 0.000 0.808 179 S HN 0.324 nan 8.310 nan 0.000 0.478 180 G N 0.855 109.671 108.800 0.028 0.000 2.211 180 G HA2 -0.200 3.760 3.960 0.000 0.000 0.201 180 G HA3 -0.200 3.760 3.960 0.000 0.000 0.201 180 G C -0.168 174.747 174.900 0.025 0.000 0.997 180 G CA 0.067 45.182 45.100 0.025 0.000 0.652 180 G HN 0.967 nan 8.290 nan 0.000 0.500 181 E N 0.897 121.113 120.200 0.026 0.000 2.349 181 E HA 0.597 4.947 4.350 0.000 0.000 0.265 181 E C 0.097 176.715 176.600 0.031 0.000 1.064 181 E CA -0.845 55.571 56.400 0.026 0.000 0.886 181 E CB 0.875 30.590 29.700 0.025 0.000 1.036 181 E HN 0.248 nan 8.360 nan 0.000 0.413 182 L N 2.936 124.177 121.223 0.030 0.000 2.288 182 L HA 0.375 4.715 4.340 0.000 0.000 0.283 182 L C 0.150 177.046 176.870 0.044 0.000 1.072 182 L CA -0.733 54.128 54.840 0.035 0.000 0.862 182 L CB 0.358 42.435 42.059 0.030 0.000 1.245 182 L HN 0.535 nan 8.230 nan 0.000 0.432 183 R N 3.263 123.795 120.500 0.053 0.000 2.536 183 R HA 0.374 4.714 4.340 0.000 0.000 0.279 183 R C -0.675 175.677 176.300 0.086 0.000 1.001 183 R CA -0.434 55.707 56.100 0.069 0.000 1.027 183 R CB 1.110 31.449 30.300 0.065 0.000 1.096 183 R HN 0.332 nan 8.270 nan 0.000 0.502 184 K N 2.333 122.797 120.400 0.107 0.000 2.185 184 K HA 0.511 4.831 4.320 0.000 0.000 0.269 184 K C -1.362 175.339 176.600 0.167 0.000 0.987 184 K CA -0.749 55.620 56.287 0.136 0.000 0.865 184 K CB 1.307 33.877 32.500 0.116 0.000 1.090 184 K HN 0.366 nan 8.250 nan 0.000 0.450 185 V N 2.942 123.016 119.914 0.266 0.000 2.709 185 V HA 0.146 4.266 4.120 0.000 0.000 0.308 185 V C -0.362 175.922 176.094 0.318 0.000 1.062 185 V CA -1.071 61.396 62.300 0.278 0.000 0.901 185 V CB 1.446 33.348 31.823 0.133 0.000 1.003 185 V HN 0.842 nan 8.190 nan 0.000 0.425 186 H N 2.137 121.252 119.070 0.074 0.000 2.998 186 H HA 0.193 4.749 4.556 0.000 0.000 0.353 186 H C 1.328 176.525 175.328 -0.218 0.000 1.099 186 H CA 1.574 57.359 56.048 -0.437 0.000 1.393 186 H CB 1.358 30.888 29.762 -0.387 0.000 1.343 186 H HN 0.763 nan 8.280 nan 0.000 0.609 187 G N 2.341 110.699 108.800 -0.737 0.000 2.394 187 G HA2 -0.173 3.787 3.960 0.000 0.000 0.215 187 G HA3 -0.173 3.787 3.960 0.000 0.000 0.215 187 G C 0.996 175.780 174.900 -0.194 0.000 1.165 187 G CA 0.229 45.113 45.100 -0.359 0.000 0.784 187 G HN 0.648 nan 8.290 nan 0.000 0.535 188 E N -0.118 120.022 120.200 -0.101 0.000 2.515 188 E HA -0.009 4.341 4.350 0.000 0.000 0.201 188 E C 0.455 177.093 176.600 0.063 0.000 1.071 188 E CA -0.140 56.273 56.400 0.022 0.000 0.880 188 E CB -0.586 29.193 29.700 0.132 0.000 0.828 188 E HN 0.205 nan 8.360 nan 0.000 0.540 189 C N 2.150 121.484 119.300 0.057 0.000 2.566 189 C HA 0.123 4.583 4.460 0.000 0.000 0.393 189 C C 0.752 175.801 174.990 0.099 0.000 1.309 189 C CA -0.708 58.377 59.018 0.111 0.000 1.801 189 C CB -1.454 26.341 27.740 0.091 0.000 2.493 189 C HN 0.203 nan 8.230 nan 0.000 0.575 190 Y N 1.562 121.901 120.300 0.066 0.000 2.296 190 Y HA 0.422 4.972 4.550 0.000 0.000 0.343 190 Y C 0.710 176.633 175.900 0.038 0.000 1.292 190 Y CA 0.567 58.704 58.100 0.061 0.000 1.490 190 Y CB 0.491 39.056 38.460 0.176 0.000 1.359 190 Y HN 0.773 nan 8.280 nan 0.000 0.599 191 A N 0.820 123.691 122.820 0.085 0.000 2.521 191 A HA 0.386 4.706 4.320 0.000 0.000 0.298 191 A C -0.771 176.775 177.584 -0.064 0.000 1.044 191 A CA -0.459 51.585 52.037 0.010 0.000 0.911 191 A CB 0.155 19.143 19.000 -0.020 0.000 1.376 191 A HN 0.657 nan 8.150 nan 0.000 0.392 192 T N 1.292 115.746 114.554 -0.166 0.000 2.749 192 T HA 0.467 4.817 4.350 0.000 0.000 0.295 192 T C 0.327 174.818 174.700 -0.349 0.000 0.936 192 T CA 0.104 62.059 62.100 -0.241 0.000 1.060 192 T CB 0.520 69.243 68.868 -0.241 0.000 0.904 192 T HN 1.894 nan 8.240 nan 0.000 0.500 193 V N 5.791 125.634 119.914 -0.118 0.000 2.694 193 V HA 0.552 4.672 4.120 0.000 0.000 0.306 193 V C 0.908 177.061 176.094 0.098 0.000 1.054 193 V CA 1.781 64.071 62.300 -0.016 0.000 1.161 193 V CB -0.386 31.443 31.823 0.009 0.000 0.916 193 V HN 1.637 nan 8.190 nan 0.000 0.490 194 G N 3.904 112.802 108.800 0.162 0.000 2.384 194 G HA2 0.479 4.439 3.960 0.000 0.000 0.668 194 G HA3 0.479 4.439 3.960 0.000 0.000 0.668 194 G C -0.525 174.560 174.900 0.308 0.000 1.280 194 G CA -0.235 44.992 45.100 0.212 0.000 0.992 194 G HN 1.940 nan 8.290 nan 0.000 0.512 195 A N -1.268 121.630 122.820 0.130 0.000 2.288 195 A HA 0.840 5.160 4.320 0.000 0.000 0.328 195 A C 1.488 178.952 177.584 -0.201 0.000 1.123 195 A CA 0.401 52.459 52.037 0.035 0.000 0.861 195 A CB 1.484 20.496 19.000 0.020 0.000 1.272 195 A HN 1.743 nan 8.150 nan 0.000 0.490 196 V N 0.678 120.448 119.914 -0.239 0.000 2.515 196 V HA 0.200 4.320 4.120 0.000 0.000 0.250 196 V C 1.464 177.441 176.094 -0.195 0.000 1.058 196 V CA 1.818 63.916 62.300 -0.337 0.000 1.064 196 V CB -1.760 29.957 31.823 -0.178 0.000 0.675 196 V HN 2.009 nan 8.190 nan 0.000 0.461 197 G N 0.042 108.781 108.800 -0.101 0.000 2.730 197 G HA2 -0.239 3.721 3.960 0.000 0.000 0.686 197 G HA3 -0.239 3.721 3.960 0.000 0.000 0.686 197 G C 0.082 174.962 174.900 -0.033 0.000 1.343 197 G CA 0.047 45.113 45.100 -0.057 0.000 0.826 197 G HN 0.827 nan 8.290 nan 0.000 0.582 198 N N -1.539 117.158 118.700 -0.005 0.000 2.727 198 N HA -0.087 4.653 4.740 0.000 0.000 0.251 198 N C 1.265 176.804 175.510 0.047 0.000 1.040 198 N CA 1.086 54.149 53.050 0.022 0.000 0.712 198 N CB -1.050 37.445 38.487 0.012 0.000 0.912 198 N HN 2.040 nan 8.380 nan 0.000 0.545 199 A N -0.185 122.659 122.820 0.040 0.000 2.238 199 A HA 0.006 4.326 4.320 0.000 0.000 0.208 199 A C 1.495 179.119 177.584 0.068 0.000 1.177 199 A CA 0.750 52.819 52.037 0.054 0.000 0.804 199 A CB 0.157 19.175 19.000 0.030 0.000 0.823 199 A HN 0.518 nan 8.150 nan 0.000 0.482 200 D N -1.128 119.311 120.400 0.064 0.000 2.323 200 D HA -0.053 4.587 4.640 0.000 0.000 0.209 200 D C 1.487 177.827 176.300 0.067 0.000 0.973 200 D CA 0.741 54.767 54.000 0.044 0.000 0.874 200 D CB -0.268 40.541 40.800 0.016 0.000 0.930 200 D HN 0.671 nan 8.370 nan 0.000 0.521 201 H N 2.603 121.680 119.070 0.012 0.000 2.297 201 H HA -0.228 4.328 4.556 0.000 0.000 0.289 201 H C 1.606 176.950 175.328 0.027 0.000 1.105 201 H CA 2.587 58.651 56.048 0.027 0.000 1.219 201 H CB -0.049 29.732 29.762 0.033 0.000 1.351 201 H HN 0.156 nan 8.280 nan 0.000 0.481 202 K N -0.622 119.752 120.400 -0.044 0.000 2.633 202 K HA -0.068 4.252 4.320 0.000 0.000 0.193 202 K C 0.436 176.975 176.600 -0.101 0.000 1.033 202 K CA 1.326 57.548 56.287 -0.109 0.000 0.980 202 K CB 0.135 32.637 32.500 0.004 0.000 0.800 202 K HN 0.311 nan 8.250 nan 0.000 0.493 203 N N 1.193 119.840 118.700 -0.089 0.000 2.177 203 N HA 0.155 4.895 4.740 0.000 0.000 0.218 203 N C 0.556 176.032 175.510 -0.057 0.000 1.182 203 N CA -0.200 52.815 53.050 -0.058 0.000 0.882 203 N CB 0.268 38.738 38.487 -0.028 0.000 1.052 203 N HN 0.393 nan 8.380 nan 0.000 0.519 204 I N -1.656 118.859 120.570 -0.091 0.000 3.437 204 I HA 0.236 4.406 4.170 0.000 0.000 0.274 204 I C -0.010 176.086 176.117 -0.036 0.000 1.215 204 I CA -0.406 60.870 61.300 -0.041 0.000 1.215 204 I CB 0.453 38.435 38.000 -0.030 0.000 1.441 204 I HN -0.368 nan 8.210 nan 0.000 0.677 205 V N 3.314 123.228 119.914 0.001 0.000 2.568 205 V HA 0.157 4.277 4.120 0.000 0.000 0.276 205 V C 0.786 176.877 176.094 -0.005 0.000 1.002 205 V CA -0.460 61.836 62.300 -0.007 0.000 0.879 205 V CB 1.148 32.979 31.823 0.013 0.000 1.040 205 V HN 0.793 nan 8.190 nan 0.000 0.457 206 L N 3.075 124.278 121.223 -0.032 0.000 2.123 206 L HA -0.253 4.087 4.340 0.000 0.000 0.217 206 L C 2.250 179.059 176.870 -0.101 0.000 1.081 206 L CA 2.359 57.158 54.840 -0.067 0.000 0.772 206 L CB -0.545 41.462 42.059 -0.087 0.000 0.890 206 L HN 0.939 nan 8.230 nan 0.000 0.437 207 G N -0.083 108.680 108.800 -0.061 0.000 2.708 207 G HA2 -0.342 3.618 3.960 0.000 0.000 0.229 207 G HA3 -0.342 3.618 3.960 0.000 0.000 0.229 207 G C 0.391 175.248 174.900 -0.072 0.000 1.236 207 G CA 0.698 45.772 45.100 -0.042 0.000 0.749 207 G HN 0.545 nan 8.290 nan 0.000 0.515 208 K N -0.762 119.545 120.400 -0.156 0.000 2.439 208 K HA 0.873 5.193 4.320 0.000 0.000 0.260 208 K C 1.236 177.721 176.600 -0.193 0.000 1.032 208 K CA -0.021 56.170 56.287 -0.160 0.000 0.882 208 K CB 1.322 33.709 32.500 -0.189 0.000 1.420 208 K HN 0.766 nan 8.250 nan 0.000 0.455 209 A N 0.816 123.542 122.820 -0.157 0.000 1.933 209 A HA -0.051 4.269 4.320 0.000 0.000 0.218 209 A C 2.088 179.529 177.584 -0.238 0.000 1.175 209 A CA 2.054 54.001 52.037 -0.151 0.000 0.628 209 A CB -1.552 17.389 19.000 -0.098 0.000 0.814 209 A HN 0.921 nan 8.150 nan 0.000 0.444 210 G N -0.357 108.259 108.800 -0.307 0.000 2.505 210 G HA2 -0.342 3.618 3.960 0.000 0.000 0.220 210 G HA3 -0.342 3.618 3.960 0.000 0.000 0.220 210 G C 1.705 175.963 174.900 -1.071 0.000 1.145 210 G CA 1.452 46.245 45.100 -0.512 0.000 0.761 210 G HN 0.517 nan 8.290 nan 0.000 0.571 211 R N 0.506 120.399 120.500 -1.013 0.000 2.083 211 R HA -0.035 4.305 4.340 0.000 0.000 0.237 211 R C 2.991 179.044 176.300 -0.410 0.000 1.137 211 R CA 1.804 57.337 56.100 -0.944 0.000 0.951 211 R CB -0.794 29.205 30.300 -0.502 0.000 0.851 211 R HN 0.301 nan 8.270 nan 0.000 0.434 212 S N 0.070 115.620 115.700 -0.250 0.000 2.359 212 S HA -0.134 4.336 4.470 0.000 0.000 0.224 212 S C 1.836 176.424 174.600 -0.019 0.000 1.035 212 S CA 1.227 59.377 58.200 -0.084 0.000 1.018 212 S CB -0.189 62.970 63.200 -0.068 0.000 0.876 212 S HN 0.247 nan 8.310 nan 0.000 0.448 213 R N 0.596 121.054 120.500 -0.070 0.000 2.096 213 R HA -0.096 4.244 4.340 0.000 0.000 0.240 213 R C 1.887 178.322 176.300 0.226 0.000 1.139 213 R CA 1.249 57.383 56.100 0.057 0.000 0.952 213 R CB -1.199 29.126 30.300 0.041 0.000 0.854 213 R HN 0.529 nan 8.270 nan 0.000 0.436 214 W N 0.950 122.295 121.300 0.075 0.000 2.364 214 W HA -0.046 4.614 4.660 0.000 0.000 0.281 214 W C 1.778 178.367 176.519 0.118 0.000 1.219 214 W CA 0.427 57.833 57.345 0.103 0.000 1.220 214 W CB -0.803 28.722 29.460 0.108 0.000 1.127 214 W HN 0.049 nan 8.180 nan 0.000 0.556 215 L N 0.132 121.535 121.223 0.300 0.000 2.612 215 L HA 0.287 4.627 4.340 0.000 0.000 0.230 215 L C 1.675 178.650 176.870 0.173 0.000 1.140 215 L CA 0.646 55.619 54.840 0.221 0.000 0.896 215 L CB -0.944 41.219 42.059 0.172 0.000 1.065 215 L HN 0.171 nan 8.230 nan 0.000 0.447 216 G N 1.026 109.930 108.800 0.173 0.000 2.137 216 G HA2 -0.255 3.705 3.960 0.000 0.000 0.237 216 G HA3 -0.255 3.705 3.960 0.000 0.000 0.237 216 G C 0.140 175.115 174.900 0.125 0.000 1.002 216 G CA -0.395 44.788 45.100 0.139 0.000 0.702 216 G HN 0.410 nan 8.290 nan 0.000 0.515 217 R N 0.849 121.420 120.500 0.118 0.000 2.272 217 R HA 0.382 4.722 4.340 0.000 0.000 0.323 217 R C 0.387 176.745 176.300 0.098 0.000 1.002 217 R CA -0.862 55.303 56.100 0.109 0.000 0.900 217 R CB 1.053 31.405 30.300 0.087 0.000 1.151 217 R HN 0.173 nan 8.270 nan 0.000 0.507 218 R N 2.777 123.356 120.500 0.133 0.000 2.679 218 R HA 0.212 4.552 4.340 0.000 0.000 0.269 218 R C -1.881 174.475 176.300 0.095 0.000 1.076 218 R CA -1.759 54.422 56.100 0.133 0.000 1.160 218 R CB -0.007 30.410 30.300 0.195 0.000 1.054 218 R HN 0.409 nan 8.270 nan 0.000 0.507 219 P HA -0.072 nan 4.420 nan 0.000 0.267 219 P C -0.805 176.361 177.300 -0.224 0.000 1.201 219 P CA 0.459 63.536 63.100 -0.039 0.000 0.775 219 P CB 0.470 32.166 31.700 -0.008 0.000 0.854 220 H N 0.486 119.227 119.070 -0.548 0.000 2.646 220 H HA 0.445 5.001 4.556 0.000 0.000 0.328 220 H C -0.805 174.135 175.328 -0.647 0.000 0.998 220 H CA -1.177 54.148 56.048 -1.204 0.000 1.225 220 H CB 1.426 30.613 29.762 -0.957 0.000 1.457 220 H HN 0.234 nan 8.280 nan 0.000 0.505 221 V N 6.462 126.278 119.914 -0.163 0.000 2.465 221 V HA 0.397 4.517 4.120 0.000 0.000 0.279 221 V C -0.080 176.095 176.094 0.135 0.000 1.045 221 V CA -0.570 61.763 62.300 0.054 0.000 0.938 221 V CB 0.882 32.772 31.823 0.112 0.000 0.986 221 V HN 0.856 nan 8.190 nan 0.000 0.467 222 R N 4.460 124.949 120.500 -0.018 0.000 2.641 222 R HA 0.322 4.662 4.340 0.000 0.000 0.269 222 R C 1.523 177.740 176.300 -0.139 0.000 1.074 222 R CA 0.274 56.334 56.100 -0.068 0.000 1.133 222 R CB 0.437 30.676 30.300 -0.102 0.000 1.029 222 R HN 0.937 nan 8.270 nan 0.000 0.488 223 G N 1.182 109.788 108.800 -0.322 0.000 2.453 223 G HA2 -0.328 3.632 3.960 0.000 0.000 0.215 223 G HA3 -0.328 3.632 3.960 0.000 0.000 0.215 223 G C 1.479 176.151 174.900 -0.380 0.000 1.201 223 G CA 0.879 45.441 45.100 -0.898 0.000 0.784 223 G HN 0.692 nan 8.290 nan 0.000 0.545 224 A N 1.202 123.919 122.820 -0.171 0.000 2.016 224 A HA -0.120 4.200 4.320 0.000 0.000 0.225 224 A C 2.759 180.294 177.584 -0.082 0.000 1.230 224 A CA 3.082 55.070 52.037 -0.082 0.000 0.678 224 A CB -0.982 17.972 19.000 -0.076 0.000 0.826 224 A HN 1.162 nan 8.150 nan 0.000 0.484 225 A N -1.300 121.465 122.820 -0.093 0.000 2.015 225 A HA 0.204 4.524 4.320 0.000 0.000 0.219 225 A C 1.490 179.046 177.584 -0.047 0.000 1.163 225 A CA 1.333 53.334 52.037 -0.060 0.000 0.646 225 A CB -0.376 18.595 19.000 -0.048 0.000 0.806 225 A HN 0.653 nan 8.150 nan 0.000 0.448 226 M N -0.874 118.687 119.600 -0.065 0.000 2.310 226 M HA 0.316 4.796 4.480 0.000 0.000 0.241 226 M C -0.313 175.975 176.300 -0.020 0.000 1.162 226 M CA -0.568 54.711 55.300 -0.034 0.000 0.958 226 M CB 0.151 32.734 32.600 -0.028 0.000 1.348 226 M HN 0.137 nan 8.290 nan 0.000 0.541 227 N N 0.205 118.902 118.700 -0.006 0.000 2.483 227 N HA 0.372 5.112 4.740 0.000 0.000 0.285 227 N C -2.107 173.408 175.510 0.008 0.000 1.210 227 N CA -1.352 51.698 53.050 -0.000 0.000 0.931 227 N CB 0.468 38.953 38.487 -0.003 0.000 1.220 227 N HN 0.345 nan 8.380 nan 0.000 0.542 228 P HA -0.174 nan 4.420 nan 0.000 0.216 228 P C 0.991 178.284 177.300 -0.012 0.000 1.150 228 P CA 1.302 64.405 63.100 0.006 0.000 0.843 228 P CB 0.023 31.726 31.700 0.004 0.000 0.787 229 V N 1.134 121.040 119.914 -0.013 0.000 2.453 229 V HA -0.226 3.894 4.120 0.000 0.000 0.252 229 V C 1.635 177.707 176.094 -0.037 0.000 1.068 229 V CA 2.504 64.791 62.300 -0.022 0.000 1.070 229 V CB -1.868 29.944 31.823 -0.017 0.000 0.664 229 V HN 0.233 nan 8.190 nan 0.000 0.461 230 D N -2.863 117.518 120.400 -0.032 0.000 2.449 230 D HA 0.172 4.812 4.640 0.000 0.000 0.210 230 D C 0.598 176.862 176.300 -0.060 0.000 1.094 230 D CA 0.049 54.017 54.000 -0.053 0.000 0.846 230 D CB 0.191 40.969 40.800 -0.036 0.000 1.003 230 D HN 0.545 nan 8.370 nan 0.000 0.504 231 H N -0.867 118.105 119.070 -0.164 0.000 3.123 231 H HA 0.185 4.741 4.556 0.000 0.000 0.346 231 H C -2.408 172.802 175.328 -0.196 0.000 1.138 231 H CA -1.242 54.665 56.048 -0.235 0.000 1.273 231 H CB 2.098 31.722 29.762 -0.231 0.000 1.926 231 H HN -0.356 nan 8.280 nan 0.000 0.524 232 P HA -0.136 nan 4.420 nan 0.000 0.218 232 P C -0.186 177.254 177.300 0.234 0.000 1.154 232 P CA 1.637 64.706 63.100 -0.053 0.000 0.872 232 P CB -0.022 31.494 31.700 -0.306 0.000 0.790 233 H N -0.869 118.434 119.070 0.388 0.000 2.680 233 H HA 0.491 5.047 4.556 0.000 0.000 0.224 233 H C 0.605 175.910 175.328 -0.039 0.000 1.866 233 H CA -0.993 55.092 56.048 0.060 0.000 1.302 233 H CB -0.403 29.312 29.762 -0.078 0.000 1.709 233 H HN 0.076 nan 8.280 nan 0.000 0.537 234 G N 0.025 108.888 108.800 0.105 0.000 2.662 234 G HA2 0.546 4.506 3.960 0.000 0.000 0.302 234 G HA3 0.546 4.506 3.960 0.000 0.000 0.302 234 G C 0.046 174.959 174.900 0.022 0.000 1.389 234 G CA -0.143 44.976 45.100 0.032 0.000 0.998 234 G HN 0.655 nan 8.290 nan 0.000 0.502 235 G N 0.446 109.249 108.800 0.005 0.000 2.594 235 G HA2 0.535 4.495 3.960 0.000 0.000 0.217 235 G HA3 0.535 4.495 3.960 0.000 0.000 0.217 235 G C 1.038 175.937 174.900 -0.003 0.000 1.163 235 G CA 1.058 46.158 45.100 0.001 0.000 1.074 235 G HN 2.875 nan 8.290 nan 0.000 0.589 236 G N -1.003 107.796 108.800 -0.001 0.000 2.645 236 G HA2 0.237 4.197 3.960 0.000 0.000 0.246 236 G HA3 0.237 4.197 3.960 0.000 0.000 0.246 236 G C 0.129 175.025 174.900 -0.007 0.000 1.322 236 G CA 1.521 46.618 45.100 -0.005 0.000 0.898 236 G HN 1.516 nan 8.290 nan 0.000 0.573 237 E N -0.209 119.986 120.200 -0.010 0.000 3.317 237 E HA 0.555 4.905 4.350 0.000 0.000 0.304 237 E C 1.475 178.067 176.600 -0.013 0.000 0.561 237 E CA 0.327 56.721 56.400 -0.010 0.000 2.041 237 E CB -0.894 28.800 29.700 -0.009 0.000 2.037 237 E HN 1.345 nan 8.360 nan 0.000 0.428 238 G N 2.100 110.891 108.800 -0.014 0.000 2.138 238 G HA2 0.053 4.013 3.960 0.000 0.000 0.263 238 G HA3 0.053 4.013 3.960 0.000 0.000 0.263 238 G C -0.173 174.715 174.900 -0.020 0.000 1.103 238 G CA 0.258 45.349 45.100 -0.016 0.000 1.014 238 G HN 0.233 nan 8.290 nan 0.000 0.418 239 R N -0.317 120.169 120.500 -0.023 0.000 3.511 239 R HA -0.035 4.305 4.340 0.000 0.000 0.611 239 R C -0.047 176.235 176.300 -0.030 0.000 0.244 239 R CA 1.228 57.310 56.100 -0.030 0.000 1.881 239 R CB -1.382 28.899 30.300 -0.031 0.000 0.917 239 R HN 2.088 nan 8.270 nan 0.000 0.604 240 A N 0.557 123.354 122.820 -0.039 0.000 2.581 240 A HA 0.467 4.787 4.320 0.000 0.000 0.294 240 A C -2.469 175.079 177.584 -0.060 0.000 1.035 240 A CA -0.769 51.244 52.037 -0.040 0.000 0.684 240 A CB 1.393 20.375 19.000 -0.031 0.000 1.282 240 A HN 0.558 nan 8.150 nan 0.000 0.417 241 P HA 0.415 nan 4.420 nan 0.000 0.208 241 P C 0.435 177.665 177.300 -0.116 0.000 1.837 241 P CA -0.366 62.685 63.100 -0.082 0.000 0.953 241 P CB 0.367 32.032 31.700 -0.057 0.000 1.870 242 R N 0.516 120.909 120.500 -0.178 0.000 1.252 242 R HA -0.263 4.077 4.340 0.000 0.000 0.031 242 R C 1.488 177.739 176.300 -0.082 0.000 0.958 242 R CA 2.565 58.512 56.100 -0.256 0.000 1.965 242 R CB -2.683 27.425 30.300 -0.321 0.000 0.201 242 R HN 0.536 nan 8.270 nan 0.000 0.724 243 G N 1.472 110.237 108.800 -0.058 0.000 2.179 243 G HA2 -0.374 3.586 3.960 0.000 0.000 0.257 243 G HA3 -0.374 3.586 3.960 0.000 0.000 0.257 243 G C -0.164 174.738 174.900 0.003 0.000 1.010 243 G CA 1.258 46.346 45.100 -0.020 0.000 0.736 243 G HN 0.830 nan 8.290 nan 0.000 0.513 244 R N -2.229 118.273 120.500 0.004 0.000 2.828 244 R HA 0.512 4.852 4.340 0.000 0.000 0.280 244 R C -3.262 173.061 176.300 0.039 0.000 1.020 244 R CA -1.439 54.681 56.100 0.033 0.000 0.855 244 R CB 0.109 30.445 30.300 0.060 0.000 1.278 244 R HN 0.035 nan 8.270 nan 0.000 0.495 245 P HA 0.141 nan 4.420 nan 0.000 0.263 245 P C -2.339 175.036 177.300 0.124 0.000 1.195 245 P CA -0.848 62.294 63.100 0.070 0.000 0.762 245 P CB -0.061 31.682 31.700 0.072 0.000 0.799 246 P HA 0.067 nan 4.420 nan 0.000 0.263 246 P C -0.382 177.084 177.300 0.276 0.000 1.168 246 P CA 1.062 64.307 63.100 0.241 0.000 0.759 246 P CB 0.206 31.991 31.700 0.140 0.000 0.782 247 A N 2.135 125.138 122.820 0.305 0.000 2.583 247 A HA 0.713 5.033 4.320 0.000 0.000 0.289 247 A C -0.313 177.057 177.584 -0.358 0.000 1.151 247 A CA -0.340 51.671 52.037 -0.044 0.000 0.695 247 A CB 0.919 19.862 19.000 -0.095 0.000 1.290 247 A HN 0.466 nan 8.150 nan 0.000 0.419 248 S N -0.386 114.922 115.700 -0.654 0.000 2.707 248 S HA 0.596 5.066 4.470 0.000 0.000 0.276 248 S C -2.168 171.722 174.600 -1.183 0.000 1.179 248 S CA -1.052 56.625 58.200 -0.872 0.000 0.992 248 S CB 0.926 63.336 63.200 -1.317 0.000 1.030 248 S HN 0.318 nan 8.310 nan 0.000 0.554 249 P HA -0.076 nan 4.420 nan 0.000 0.217 249 P C 0.830 177.378 177.300 -1.253 0.000 1.148 249 P CA 1.248 63.440 63.100 -1.512 0.000 0.828 249 P CB -0.049 30.727 31.700 -1.541 0.000 0.783 250 W N -1.421 119.536 121.300 -0.571 0.000 2.800 250 W HA 0.276 4.936 4.660 0.000 0.000 0.249 250 W C 1.260 177.509 176.519 -0.449 0.000 1.294 250 W CA 1.115 58.213 57.345 -0.413 0.000 1.402 250 W CB -1.192 28.123 29.460 -0.243 0.000 1.126 250 W HN 0.140 nan 8.180 nan 0.000 0.652 251 G N 0.183 108.639 108.800 -0.573 0.000 2.132 251 G HA2 -0.241 3.719 3.960 0.000 0.000 0.234 251 G HA3 -0.241 3.719 3.960 0.000 0.000 0.234 251 G C -0.071 174.748 174.900 -0.135 0.000 0.989 251 G CA -0.073 44.818 45.100 -0.348 0.000 0.676 251 G HN 0.274 nan 8.290 nan 0.000 0.522 252 W N 0.596 121.930 121.300 0.057 0.000 2.551 252 W HA 0.717 5.377 4.660 0.000 0.000 0.330 252 W C 0.410 176.969 176.519 0.068 0.000 1.063 252 W CA -1.520 55.863 57.345 0.064 0.000 1.222 252 W CB 0.421 29.927 29.460 0.078 0.000 1.349 252 W HN 0.128 nan 8.180 nan 0.000 0.536 253 Q N 1.496 121.528 119.800 0.388 0.000 2.352 253 Q HA -0.105 4.235 4.340 0.000 0.000 0.326 253 Q C 0.560 176.809 176.000 0.415 0.000 1.135 253 Q CA 1.044 57.022 55.803 0.292 0.000 1.000 253 Q CB 0.583 29.442 28.738 0.202 0.000 1.237 253 Q HN 0.630 nan 8.270 nan 0.000 0.409 254 T N 0.539 115.275 114.554 0.303 0.000 3.399 254 T HA 0.107 4.457 4.350 0.000 0.000 0.305 254 T C -0.524 174.303 174.700 0.210 0.000 0.983 254 T CA -0.255 62.042 62.100 0.329 0.000 0.967 254 T CB 0.260 69.312 68.868 0.306 0.000 1.186 254 T HN 0.235 nan 8.240 nan 0.000 0.504 255 K N 1.080 121.578 120.400 0.163 0.000 2.842 255 K HA 0.551 4.871 4.320 0.000 0.000 0.176 255 K C 0.724 177.379 176.600 0.091 0.000 1.080 255 K CA 0.131 56.485 56.287 0.112 0.000 0.954 255 K CB 0.683 33.238 32.500 0.091 0.000 1.203 255 K HN 0.385 nan 8.250 nan 0.000 0.611 256 G N 0.760 109.612 108.800 0.086 0.000 2.909 256 G HA2 -0.205 3.755 3.960 0.000 0.000 0.198 256 G HA3 -0.205 3.755 3.960 0.000 0.000 0.198 256 G C 0.032 174.965 174.900 0.055 0.000 1.124 256 G CA -0.708 44.430 45.100 0.062 0.000 0.796 256 G HN 0.380 nan 8.290 nan 0.000 0.489 257 L N 2.771 124.037 121.223 0.071 0.000 2.919 257 L HA 0.001 4.341 4.340 0.000 0.000 0.289 257 L C 0.719 177.591 176.870 0.003 0.000 1.050 257 L CA 0.923 55.791 54.840 0.047 0.000 1.071 257 L CB -0.268 41.839 42.059 0.080 0.000 1.499 257 L HN 0.345 nan 8.230 nan 0.000 0.443 258 K N 2.572 122.968 120.400 -0.008 0.000 2.436 258 K HA -0.001 4.319 4.320 0.000 0.000 0.275 258 K C 0.821 177.381 176.600 -0.065 0.000 0.999 258 K CA 0.017 56.288 56.287 -0.027 0.000 0.980 258 K CB 1.026 33.514 32.500 -0.020 0.000 0.919 258 K HN 0.459 nan 8.250 nan 0.000 0.484 259 T N 1.032 115.535 114.554 -0.086 0.000 2.964 259 T HA 0.001 4.351 4.350 0.000 0.000 0.250 259 T C 0.258 174.895 174.700 -0.107 0.000 0.982 259 T CA -0.148 61.871 62.100 -0.136 0.000 0.959 259 T CB 0.257 69.006 68.868 -0.199 0.000 1.141 259 T HN 0.546 nan 8.240 nan 0.000 0.494 260 R N 2.892 123.348 120.500 -0.072 0.000 2.537 260 R HA 0.008 4.348 4.340 0.000 0.000 0.281 260 R C 0.112 176.380 176.300 -0.055 0.000 0.988 260 R CA 0.128 56.194 56.100 -0.056 0.000 1.077 260 R CB 0.309 30.587 30.300 -0.035 0.000 0.932 260 R HN 0.142 nan 8.270 nan 0.000 0.409 261 K N 4.802 125.170 120.400 -0.053 0.000 2.412 261 K HA -0.066 4.254 4.320 0.000 0.000 0.284 261 K C 0.960 177.538 176.600 -0.036 0.000 1.046 261 K CA -0.083 56.176 56.287 -0.047 0.000 0.999 261 K CB 0.755 33.228 32.500 -0.045 0.000 0.941 261 K HN 0.741 nan 8.250 nan 0.000 0.474 262 R N 3.649 124.129 120.500 -0.035 0.000 2.154 262 R HA -0.238 4.102 4.340 0.000 0.000 0.236 262 R C 1.595 177.879 176.300 -0.028 0.000 1.121 262 R CA 2.459 58.541 56.100 -0.030 0.000 0.915 262 R CB -0.082 30.202 30.300 -0.027 0.000 0.856 262 R HN 0.745 nan 8.270 nan 0.000 0.431 263 R N 0.953 121.438 120.500 -0.026 0.000 2.237 263 R HA -0.058 4.282 4.340 0.000 0.000 0.219 263 R C 0.567 176.854 176.300 -0.022 0.000 1.080 263 R CA 0.304 56.389 56.100 -0.025 0.000 0.995 263 R CB -0.266 30.021 30.300 -0.022 0.000 0.875 263 R HN 0.181 nan 8.270 nan 0.000 0.462 264 K N 2.566 122.954 120.400 -0.019 0.000 2.472 264 K HA -0.097 4.223 4.320 0.000 0.000 0.269 264 K C -1.459 175.140 176.600 -0.002 0.000 1.056 264 K CA -0.588 55.694 56.287 -0.008 0.000 1.158 264 K CB 0.701 33.197 32.500 -0.007 0.000 0.821 264 K HN -0.079 nan 8.250 nan 0.000 0.486 265 P HA -0.217 nan 4.420 nan 0.000 0.215 265 P C 1.269 178.607 177.300 0.062 0.000 1.153 265 P CA 1.288 64.402 63.100 0.023 0.000 0.853 265 P CB 0.041 31.771 31.700 0.050 0.000 0.788 266 S N -0.269 115.497 115.700 0.110 0.000 2.400 266 S HA -0.234 4.236 4.470 0.000 0.000 0.234 266 S C 2.198 176.879 174.600 0.136 0.000 1.049 266 S CA 1.984 60.298 58.200 0.191 0.000 1.039 266 S CB -1.193 62.069 63.200 0.104 0.000 0.856 266 S HN 0.113 nan 8.310 nan 0.000 0.465 267 S N 1.900 117.615 115.700 0.025 0.000 2.406 267 S HA -0.282 4.188 4.470 0.000 0.000 0.242 267 S C 1.738 176.275 174.600 -0.106 0.000 1.079 267 S CA 2.021 60.202 58.200 -0.032 0.000 1.133 267 S CB -0.696 62.472 63.200 -0.053 0.000 1.005 267 S HN 0.870 nan 8.310 nan 0.000 0.443 268 R N -0.090 120.255 120.500 -0.258 0.000 2.395 268 R HA -0.012 4.328 4.340 0.000 0.000 0.203 268 R C 0.458 176.356 176.300 -0.670 0.000 1.076 268 R CA 1.084 56.897 56.100 -0.478 0.000 1.059 268 R CB -0.541 29.389 30.300 -0.617 0.000 0.860 268 R HN 0.417 nan 8.270 nan 0.000 0.476 269 F N 0.324 120.210 119.950 -0.106 0.000 2.706 269 F HA 0.429 4.956 4.527 0.000 0.000 0.313 269 F C 0.764 176.515 175.800 -0.082 0.000 1.096 269 F CA -0.768 57.146 58.000 -0.144 0.000 1.219 269 F CB 0.553 39.440 39.000 -0.187 0.000 1.051 269 F HN -0.130 nan 8.300 nan 0.000 0.568 270 I N 1.393 122.004 120.570 0.068 0.000 2.499 270 I HA 0.232 4.402 4.170 0.000 0.000 0.296 270 I C 0.735 176.858 176.117 0.010 0.000 0.992 270 I CA -0.113 61.213 61.300 0.044 0.000 1.297 270 I CB 1.783 39.801 38.000 0.031 0.000 1.410 270 I HN 0.039 nan 8.210 nan 0.000 0.507 271 I N 2.767 123.347 120.570 0.016 0.000 4.655 271 I HA 0.276 4.446 4.170 0.000 0.000 0.333 271 I C 0.757 176.879 176.117 0.007 0.000 1.312 271 I CA 0.144 61.448 61.300 0.006 0.000 1.270 271 I CB 0.511 38.518 38.000 0.011 0.000 1.318 271 I HN 0.593 nan 8.210 nan 0.000 0.456 272 A N 1.833 124.661 122.820 0.013 0.000 3.509 272 A HA 0.800 5.120 4.320 0.000 0.000 0.188 272 A C 0.057 177.647 177.584 0.010 0.000 1.116 272 A CA -0.481 51.563 52.037 0.012 0.000 0.859 272 A CB 0.624 19.634 19.000 0.017 0.000 1.471 272 A HN 0.219 nan 8.150 nan 0.000 0.606 273 R N 0.000 120.507 120.500 0.012 0.000 2.786 273 R HA 0.000 4.340 4.340 0.000 0.000 0.208 273 R CA 0.000 56.107 56.100 0.012 0.000 0.921 273 R CB 0.000 30.307 30.300 0.012 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535