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 3hux_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 ARRK 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 0.000 177.568 177.584 -0.027 0.000 1.274 2 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 2 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 3 V N 2.269 122.154 119.914 -0.048 0.000 3.802 3 V HA -0.207 3.912 4.120 -0.001 0.000 0.508 3 V C 0.245 176.328 176.094 -0.018 0.000 0.682 3 V CA 1.375 63.648 62.300 -0.045 0.000 2.028 3 V CB -1.516 30.294 31.823 -0.022 0.000 2.432 3 V HN 0.712 nan 8.190 nan 0.000 0.510 4 K N 4.111 124.496 120.400 -0.024 0.000 2.414 4 K HA 0.399 4.718 4.320 -0.001 0.000 0.272 4 K C 0.099 176.748 176.600 0.082 0.000 0.993 4 K CA -0.187 56.095 56.287 -0.009 0.000 0.964 4 K CB 0.848 33.320 32.500 -0.047 0.000 0.925 4 K HN 0.668 nan 8.250 nan 0.000 0.487 5 K N 2.123 122.557 120.400 0.057 0.000 2.328 5 K HA 0.407 4.726 4.320 -0.001 0.000 0.246 5 K C -1.352 175.347 176.600 0.166 0.000 0.955 5 K CA -0.668 55.715 56.287 0.160 0.000 0.817 5 K CB 0.819 33.373 32.500 0.090 0.000 1.208 5 K HN 0.256 nan 8.250 nan 0.000 0.432 6 F N 1.527 121.507 119.950 0.051 0.000 2.538 6 F HA 0.443 4.970 4.527 -0.001 0.000 0.325 6 F C 0.425 176.273 175.800 0.081 0.000 1.066 6 F CA -0.735 57.320 58.000 0.092 0.000 0.946 6 F CB 1.698 40.725 39.000 0.046 0.000 1.199 6 F HN 0.351 nan 8.300 nan 0.000 0.473 7 K N 2.935 123.550 120.400 0.358 0.000 2.168 7 K HA 0.219 4.538 4.320 -0.001 0.000 0.258 7 K C -2.029 174.714 176.600 0.238 0.000 1.010 7 K CA -1.478 54.963 56.287 0.257 0.000 0.929 7 K CB 0.461 33.111 32.500 0.251 0.000 0.998 7 K HN 0.252 nan 8.250 nan 0.000 0.479 8 P HA -0.026 nan 4.420 nan 0.000 0.237 8 P C -0.481 176.841 177.300 0.036 0.000 1.723 8 P CA 0.122 63.202 63.100 -0.034 0.000 0.882 8 P CB -0.563 31.086 31.700 -0.085 0.000 1.810 9 Y N -1.562 118.746 120.300 0.013 0.000 2.584 9 Y HA 0.354 4.904 4.550 -0.001 0.000 0.317 9 Y C 0.380 176.283 175.900 0.005 0.000 1.208 9 Y CA -0.451 57.659 58.100 0.016 0.000 1.299 9 Y CB -0.767 37.719 38.460 0.042 0.000 1.047 9 Y HN 0.049 nan 8.280 nan 0.000 0.506 10 T N 0.798 115.286 114.554 -0.110 0.000 3.401 10 T HA 0.190 4.540 4.350 -0.001 0.000 0.405 10 T C -3.450 171.142 174.700 -0.180 0.000 1.688 10 T CA -1.375 60.651 62.100 -0.123 0.000 1.143 10 T CB 1.334 70.109 68.868 -0.156 0.000 1.526 10 T HN -0.027 nan 8.240 nan 0.000 0.472 11 P HA 0.213 nan 4.420 nan 0.000 0.264 11 P C 0.637 177.839 177.300 -0.164 0.000 1.193 11 P CA 1.281 64.289 63.100 -0.153 0.000 0.763 11 P CB 1.079 32.725 31.700 -0.090 0.000 0.810 12 S N 2.596 118.175 115.700 -0.201 0.000 1.247 12 S HA -0.223 4.246 4.470 -0.001 0.000 0.252 12 S C 1.379 175.847 174.600 -0.220 0.000 0.585 12 S CA 0.485 58.600 58.200 -0.141 0.000 1.010 12 S CB -2.212 60.916 63.200 -0.119 0.000 0.982 12 S HN 0.541 nan 8.310 nan 0.000 0.491 13 R N 3.309 123.630 120.500 -0.300 0.000 2.362 13 R HA 0.147 4.486 4.340 -0.001 0.000 0.204 13 R C 2.104 178.208 176.300 -0.327 0.000 1.088 13 R CA 0.936 56.786 56.100 -0.417 0.000 1.121 13 R CB -0.275 29.673 30.300 -0.587 0.000 0.954 13 R HN 0.793 nan 8.270 nan 0.000 0.478 14 R N -2.327 117.975 120.500 -0.330 0.000 2.307 14 R HA 0.092 4.431 4.340 -0.001 0.000 0.200 14 R C 0.789 176.878 176.300 -0.351 0.000 0.893 14 R CA 0.326 56.206 56.100 -0.365 0.000 1.042 14 R CB 0.087 30.054 30.300 -0.554 0.000 1.059 14 R HN 0.214 nan 8.270 nan 0.000 0.530 15 F N 0.764 120.671 119.950 -0.072 0.000 2.712 15 F HA 0.344 4.870 4.527 -0.001 0.000 0.297 15 F C 1.233 176.992 175.800 -0.069 0.000 1.114 15 F CA -0.962 57.005 58.000 -0.056 0.000 1.305 15 F CB 0.567 39.527 39.000 -0.066 0.000 1.086 15 F HN -0.080 nan 8.300 nan 0.000 0.599 16 M N 2.309 121.928 119.600 0.032 0.000 2.248 16 M HA 0.166 4.645 4.480 -0.001 0.000 0.345 16 M C -0.551 175.741 176.300 -0.013 0.000 1.243 16 M CA 0.711 55.965 55.300 -0.076 0.000 1.090 16 M CB 0.488 32.920 32.600 -0.280 0.000 1.683 16 M HN 0.092 nan 8.290 nan 0.000 0.450 17 T N 2.648 117.229 114.554 0.045 0.000 2.991 17 T HA 0.622 4.972 4.350 -0.001 0.000 0.303 17 T C -0.629 174.153 174.700 0.138 0.000 1.015 17 T CA -0.966 61.233 62.100 0.166 0.000 1.007 17 T CB 1.366 70.306 68.868 0.120 0.000 1.034 17 T HN 0.495 nan 8.240 nan 0.000 0.446 18 V N 1.809 121.872 119.914 0.247 0.000 2.966 18 V HA 0.828 4.947 4.120 -0.001 0.000 0.317 18 V C 0.836 176.922 176.094 -0.014 0.000 1.070 18 V CA -0.970 61.426 62.300 0.160 0.000 1.008 18 V CB 1.731 33.740 31.823 0.310 0.000 1.070 18 V HN 1.264 nan 8.190 nan 0.000 0.457 19 A N 1.682 124.377 122.820 -0.208 0.000 2.388 19 A HA 0.472 4.791 4.320 -0.001 0.000 0.257 19 A C -0.137 177.053 177.584 -0.655 0.000 1.095 19 A CA -0.376 51.414 52.037 -0.411 0.000 0.791 19 A CB -0.027 18.702 19.000 -0.452 0.000 1.029 19 A HN 1.004 nan 8.150 nan 0.000 0.489 20 D N 0.693 120.880 120.400 -0.355 0.000 2.383 20 D HA 0.221 4.860 4.640 -0.001 0.000 0.252 20 D C -0.206 175.915 176.300 -0.299 0.000 1.166 20 D CA 0.002 53.859 54.000 -0.238 0.000 0.879 20 D CB 0.115 40.859 40.800 -0.095 0.000 1.164 20 D HN 0.360 nan 8.370 nan 0.000 0.462 21 F N 1.153 121.140 119.950 0.062 0.000 2.754 21 F HA -0.014 4.512 4.527 -0.001 0.000 0.297 21 F C 2.640 178.468 175.800 0.047 0.000 1.122 21 F CA 0.256 58.298 58.000 0.070 0.000 1.400 21 F CB -0.024 39.030 39.000 0.091 0.000 1.117 21 F HN 0.528 nan 8.300 nan 0.000 0.587 22 S N 0.535 116.333 115.700 0.163 0.000 2.575 22 S HA -0.390 4.079 4.470 -0.001 0.000 0.304 22 S C 1.799 176.457 174.600 0.096 0.000 1.237 22 S CA 2.120 60.382 58.200 0.103 0.000 1.122 22 S CB -0.641 62.591 63.200 0.052 0.000 1.073 22 S HN 0.443 nan 8.310 nan 0.000 0.450 23 E N 1.313 121.571 120.200 0.098 0.000 2.072 23 E HA 0.089 4.438 4.350 -0.001 0.000 0.190 23 E C 2.046 178.697 176.600 0.085 0.000 0.982 23 E CA 0.904 57.348 56.400 0.075 0.000 0.803 23 E CB -0.675 29.057 29.700 0.053 0.000 0.755 23 E HN 0.781 nan 8.360 nan 0.000 0.453 24 I N 1.292 121.944 120.570 0.136 0.000 2.032 24 I HA -0.289 3.881 4.170 -0.001 0.000 0.228 24 I C 0.380 176.541 176.117 0.073 0.000 1.030 24 I CA 2.148 63.516 61.300 0.113 0.000 1.318 24 I CB -0.550 37.544 38.000 0.156 0.000 1.049 24 I HN 0.224 nan 8.210 nan 0.000 0.387 25 T N 1.198 115.795 114.554 0.072 0.000 0.542 25 T HA -0.294 4.055 4.350 -0.001 0.000 0.774 25 T C 0.068 174.783 174.700 0.026 0.000 0.992 25 T CA 0.865 62.991 62.100 0.043 0.000 4.076 25 T CB -1.243 67.653 68.868 0.047 0.000 2.303 25 T HN 0.858 nan 8.240 nan 0.000 0.398 26 K N 0.959 121.371 120.400 0.021 0.000 4.383 26 K HA -0.127 4.192 4.320 -0.001 0.000 0.270 26 K C 0.002 176.613 176.600 0.018 0.000 0.733 26 K CA 1.688 57.985 56.287 0.017 0.000 0.636 26 K CB -2.336 30.174 32.500 0.016 0.000 1.999 26 K HN 1.920 nan 8.250 nan 0.000 0.403 27 T N -0.573 113.989 114.554 0.013 0.000 2.846 27 T HA 0.050 4.399 4.350 -0.001 0.000 0.441 27 T C -0.213 174.489 174.700 0.003 0.000 1.105 27 T CA 0.297 62.407 62.100 0.017 0.000 1.340 27 T CB -0.056 68.834 68.868 0.037 0.000 1.558 27 T HN 0.570 nan 8.240 nan 0.000 0.422 28 E N 3.174 123.364 120.200 -0.016 0.000 2.476 28 E HA 0.302 4.651 4.350 -0.001 0.000 0.193 28 E C -2.212 174.367 176.600 -0.035 0.000 0.966 28 E CA 0.245 56.613 56.400 -0.053 0.000 1.114 28 E CB -0.190 29.459 29.700 -0.085 0.000 1.151 28 E HN 0.584 nan 8.360 nan 0.000 0.487 29 P HA 0.072 nan 4.420 nan 0.000 0.280 29 P C -0.512 176.807 177.300 0.031 0.000 1.300 29 P CA -0.031 63.066 63.100 -0.005 0.000 0.785 29 P CB 0.720 32.416 31.700 -0.008 0.000 0.874 30 E N 3.256 123.490 120.200 0.057 0.000 2.422 30 E HA 0.039 4.388 4.350 -0.001 0.000 0.260 30 E C -0.260 176.411 176.600 0.119 0.000 1.108 30 E CA -0.493 55.992 56.400 0.140 0.000 0.943 30 E CB 0.184 29.985 29.700 0.169 0.000 0.961 30 E HN 0.097 nan 8.360 nan 0.000 0.443 31 K N 1.066 121.540 120.400 0.122 0.000 2.437 31 K HA -0.045 4.274 4.320 -0.001 0.000 0.277 31 K C 1.036 177.652 176.600 0.026 0.000 1.073 31 K CA 0.725 57.018 56.287 0.010 0.000 1.105 31 K CB 0.110 32.525 32.500 -0.142 0.000 0.881 31 K HN 0.640 nan 8.250 nan 0.000 0.475 32 S N 3.994 119.705 115.700 0.019 0.000 2.355 32 S HA -0.104 4.365 4.470 -0.001 0.000 0.222 32 S C 0.603 175.207 174.600 0.007 0.000 1.031 32 S CA 0.407 58.619 58.200 0.021 0.000 0.993 32 S CB -0.211 62.997 63.200 0.012 0.000 0.859 32 S HN 0.503 nan 8.310 nan 0.000 0.453 33 L N 3.220 124.436 121.223 -0.011 0.000 5.365 33 L HA 0.045 4.384 4.340 -0.001 0.000 0.319 33 L C 0.583 177.435 176.870 -0.030 0.000 1.574 33 L CA 0.692 55.518 54.840 -0.024 0.000 1.029 33 L CB -2.022 40.015 42.059 -0.037 0.000 1.490 33 L HN 0.269 nan 8.230 nan 0.000 0.363 34 V N 1.880 121.790 119.914 -0.007 0.000 5.702 34 V HA -0.347 3.772 4.120 -0.001 0.000 0.268 34 V C 0.783 176.875 176.094 -0.004 0.000 0.689 34 V CA 1.522 63.824 62.300 0.002 0.000 0.965 34 V CB -0.659 31.160 31.823 -0.006 0.000 1.107 34 V HN 0.961 nan 8.190 nan 0.000 0.434 35 K N 2.428 122.851 120.400 0.037 0.000 3.055 35 K HA 0.277 4.596 4.320 -0.001 0.000 0.190 35 K C -2.528 174.143 176.600 0.118 0.000 1.786 35 K CA 0.466 56.810 56.287 0.095 0.000 1.423 35 K CB -0.278 32.283 32.500 0.102 0.000 2.075 35 K HN 0.463 nan 8.250 nan 0.000 0.629 36 P HA 0.332 nan 4.420 nan 0.000 0.297 36 P C -0.805 176.564 177.300 0.115 0.000 1.319 36 P CA -0.189 62.965 63.100 0.089 0.000 0.810 36 P CB 1.211 32.955 31.700 0.073 0.000 0.947 37 L N 2.959 124.295 121.223 0.189 0.000 2.346 37 L HA 0.451 4.790 4.340 -0.001 0.000 0.274 37 L C 0.493 177.459 176.870 0.160 0.000 1.007 37 L CA -1.196 53.750 54.840 0.177 0.000 0.818 37 L CB 1.616 43.814 42.059 0.232 0.000 1.284 37 L HN 0.259 nan 8.230 nan 0.000 0.424 38 K N 4.770 125.226 120.400 0.093 0.000 2.405 38 K HA -0.063 4.256 4.320 -0.001 0.000 0.276 38 K C -0.515 176.124 176.600 0.064 0.000 1.099 38 K CA 0.125 56.452 56.287 0.067 0.000 1.120 38 K CB 0.315 32.839 32.500 0.039 0.000 0.877 38 K HN 0.527 nan 8.250 nan 0.000 0.472 39 K N 3.202 123.652 120.400 0.084 0.000 2.172 39 K HA 0.150 4.469 4.320 -0.001 0.000 0.276 39 K C -1.082 175.534 176.600 0.026 0.000 1.013 39 K CA -0.469 55.850 56.287 0.054 0.000 0.913 39 K CB 1.373 33.950 32.500 0.130 0.000 1.055 39 K HN 0.385 nan 8.250 nan 0.000 0.461 40 T N 2.967 117.518 114.554 -0.006 0.000 2.744 40 T HA 0.365 4.714 4.350 -0.001 0.000 0.291 40 T C 0.090 174.795 174.700 0.008 0.000 0.957 40 T CA -0.643 61.457 62.100 -0.000 0.000 1.002 40 T CB 1.321 70.181 68.868 -0.013 0.000 0.919 40 T HN 0.765 nan 8.240 nan 0.000 0.468 41 G N 0.942 109.755 108.800 0.020 0.000 2.504 41 G HA2 0.618 4.577 3.960 -0.001 0.000 0.288 41 G HA3 0.618 4.577 3.960 -0.001 0.000 0.288 41 G C 0.074 174.986 174.900 0.020 0.000 1.182 41 G CA -0.471 44.647 45.100 0.029 0.000 0.894 41 G HN 1.070 nan 8.290 nan 0.000 0.521 42 G N 0.205 109.018 108.800 0.023 0.000 2.414 42 G HA2 0.323 4.282 3.960 -0.001 0.000 0.213 42 G HA3 0.323 4.282 3.960 -0.001 0.000 0.213 42 G C 0.023 174.931 174.900 0.013 0.000 1.444 42 G CA -0.471 44.639 45.100 0.015 0.000 1.076 42 G HN 0.980 nan 8.290 nan 0.000 0.638 43 R N 1.087 121.595 120.500 0.014 0.000 2.541 43 R HA 0.277 4.617 4.340 -0.001 0.000 0.245 43 R C 0.528 176.826 176.300 -0.003 0.000 1.154 43 R CA -0.259 55.846 56.100 0.009 0.000 1.179 43 R CB -0.423 29.883 30.300 0.011 0.000 1.189 43 R HN 0.700 nan 8.270 nan 0.000 0.526 44 N N -0.857 117.841 118.700 -0.004 0.000 2.745 44 N HA 0.035 4.774 4.740 -0.001 0.000 0.256 44 N C -1.012 174.493 175.510 -0.008 0.000 1.268 44 N CA -0.699 52.346 53.050 -0.009 0.000 0.887 44 N CB 0.484 38.964 38.487 -0.011 0.000 1.575 44 N HN 0.046 nan 8.380 nan 0.000 0.496 45 N N 1.247 119.941 118.700 -0.010 0.000 2.055 45 N HA -0.080 4.660 4.740 -0.001 0.000 0.199 45 N C -0.141 175.365 175.510 -0.007 0.000 1.162 45 N CA 0.861 53.905 53.050 -0.010 0.000 0.971 45 N CB -0.634 37.846 38.487 -0.012 0.000 1.083 45 N HN 0.586 nan 8.380 nan 0.000 0.434 46 Q N -0.205 119.591 119.800 -0.006 0.000 3.026 46 Q HA 0.419 4.758 4.340 -0.001 0.000 0.258 46 Q C 0.728 176.726 176.000 -0.003 0.000 1.388 46 Q CA 0.497 56.297 55.803 -0.004 0.000 1.000 46 Q CB -0.082 28.654 28.738 -0.004 0.000 1.634 46 Q HN 0.810 nan 8.270 nan 0.000 0.571 47 G N 0.500 109.298 108.800 -0.003 0.000 2.498 47 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.229 47 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.229 47 G C 0.241 175.139 174.900 -0.003 0.000 1.156 47 G CA -0.427 44.672 45.100 -0.002 0.000 0.680 47 G HN 0.382 nan 8.290 nan 0.000 0.512 48 R N 1.054 121.552 120.500 -0.002 0.000 2.491 48 R HA 0.455 4.794 4.340 -0.001 0.000 0.283 48 R C 0.522 176.818 176.300 -0.006 0.000 1.072 48 R CA -0.715 55.384 56.100 -0.001 0.000 1.048 48 R CB 0.530 30.832 30.300 0.004 0.000 0.983 48 R HN 0.648 nan 8.270 nan 0.000 0.450 49 I N 2.511 123.074 120.570 -0.011 0.000 2.352 49 I HA 0.029 4.198 4.170 -0.001 0.000 0.290 49 I C 0.862 176.971 176.117 -0.012 0.000 1.036 49 I CA 0.208 61.494 61.300 -0.023 0.000 1.336 49 I CB 1.011 38.981 38.000 -0.050 0.000 1.407 49 I HN 0.713 nan 8.210 nan 0.000 0.497 50 T N 3.280 117.827 114.554 -0.013 0.000 3.085 50 T HA 0.251 4.601 4.350 -0.001 0.000 0.264 50 T C 0.323 175.018 174.700 -0.008 0.000 1.019 50 T CA -0.089 62.005 62.100 -0.009 0.000 0.910 50 T CB 0.014 68.867 68.868 -0.025 0.000 1.059 50 T HN 0.403 nan 8.240 nan 0.000 0.542 51 V N 1.614 121.519 119.914 -0.014 0.000 2.947 51 V HA 0.311 4.430 4.120 -0.001 0.000 0.381 51 V C -0.143 175.922 176.094 -0.048 0.000 1.376 51 V CA -1.241 61.059 62.300 -0.000 0.000 1.292 51 V CB -0.516 31.314 31.823 0.012 0.000 1.295 51 V HN 0.525 nan 8.190 nan 0.000 0.617 52 R N 0.077 120.479 120.500 -0.164 0.000 3.236 52 R HA -0.164 4.175 4.340 -0.001 0.000 0.175 52 R C 0.180 176.193 176.300 -0.478 0.000 0.807 52 R CA 0.915 56.709 56.100 -0.510 0.000 0.893 52 R CB -0.760 28.981 30.300 -0.932 0.000 1.031 52 R HN 0.355 nan 8.270 nan 0.000 0.337 53 F N -3.202 116.720 119.950 -0.047 0.000 2.255 53 F HA -0.213 4.313 4.527 -0.001 0.000 0.393 53 F C 0.160 175.943 175.800 -0.027 0.000 0.566 53 F CA 0.656 58.617 58.000 -0.064 0.000 1.777 53 F CB -1.213 37.688 39.000 -0.166 0.000 2.402 53 F HN 0.547 nan 8.300 nan 0.000 0.264 54 R N 1.310 121.876 120.500 0.110 0.000 2.573 54 R HA 0.874 5.213 4.340 -0.001 0.000 0.272 54 R C 0.593 176.938 176.300 0.075 0.000 1.009 54 R CA -0.114 56.041 56.100 0.091 0.000 1.059 54 R CB 1.236 31.576 30.300 0.067 0.000 1.112 54 R HN 0.510 nan 8.270 nan 0.000 0.517 55 G N -0.976 107.871 108.800 0.078 0.000 2.318 55 G HA2 0.407 4.367 3.960 -0.001 0.000 0.302 55 G HA3 0.407 4.367 3.960 -0.001 0.000 0.302 55 G C -0.255 174.695 174.900 0.083 0.000 1.633 55 G CA 0.277 45.419 45.100 0.070 0.000 0.965 55 G HN 0.835 nan 8.290 nan 0.000 0.698 56 G N -0.649 108.198 108.800 0.078 0.000 2.796 56 G HA2 0.495 4.455 3.960 -0.001 0.000 0.226 56 G HA3 0.495 4.455 3.960 -0.001 0.000 0.226 56 G C 1.276 176.248 174.900 0.121 0.000 1.381 56 G CA 1.306 46.463 45.100 0.094 0.000 0.867 56 G HN 3.146 nan 8.290 nan 0.000 0.552 57 G N -1.657 107.239 108.800 0.159 0.000 3.225 57 G HA2 0.392 4.351 3.960 -0.001 0.000 0.686 57 G HA3 0.392 4.351 3.960 -0.001 0.000 0.686 57 G C -0.180 174.837 174.900 0.196 0.000 1.105 57 G CA 0.571 45.795 45.100 0.207 0.000 0.831 57 G HN 2.360 nan 8.290 nan 0.000 0.578 58 H N 0.445 119.573 119.070 0.097 0.000 3.163 58 H HA 0.061 4.616 4.556 -0.001 0.000 0.288 58 H C 1.288 176.641 175.328 0.042 0.000 0.910 58 H CA 1.687 57.759 56.048 0.040 0.000 1.364 58 H CB 0.574 30.345 29.762 0.014 0.000 1.222 58 H HN 0.882 nan 8.280 nan 0.000 0.570 59 K N 3.130 123.418 120.400 -0.187 0.000 2.518 59 K HA 0.053 4.372 4.320 -0.001 0.000 0.276 59 K C -0.236 176.376 176.600 0.020 0.000 0.974 59 K CA 0.281 56.519 56.287 -0.081 0.000 0.986 59 K CB 0.466 32.880 32.500 -0.143 0.000 0.901 59 K HN 0.679 nan 8.250 nan 0.000 0.497 60 R N 4.445 124.982 120.500 0.063 0.000 2.538 60 R HA 0.306 4.645 4.340 -0.001 0.000 0.292 60 R C -1.270 175.092 176.300 0.104 0.000 1.008 60 R CA -0.859 55.305 56.100 0.106 0.000 0.896 60 R CB 0.688 31.072 30.300 0.139 0.000 1.187 60 R HN 0.467 nan 8.270 nan 0.000 0.440 61 L N 3.549 124.831 121.223 0.098 0.000 2.439 61 L HA 0.341 4.680 4.340 -0.001 0.000 0.259 61 L C -0.776 176.184 176.870 0.149 0.000 1.129 61 L CA -0.257 54.646 54.840 0.105 0.000 0.803 61 L CB 0.955 43.054 42.059 0.067 0.000 1.161 61 L HN 0.659 nan 8.230 nan 0.000 0.462 62 Y N 2.398 122.722 120.300 0.040 0.000 2.388 62 Y HA 0.448 4.998 4.550 -0.001 0.000 0.328 62 Y C -0.023 175.900 175.900 0.039 0.000 0.963 62 Y CA -1.030 57.092 58.100 0.038 0.000 1.240 62 Y CB 0.556 39.039 38.460 0.039 0.000 1.118 62 Y HN 0.528 nan 8.280 nan 0.000 0.484 63 R N 4.944 125.095 120.500 -0.582 0.000 2.590 63 R HA 0.251 4.590 4.340 -0.001 0.000 0.274 63 R C -0.804 175.024 176.300 -0.787 0.000 1.061 63 R CA -0.055 55.757 56.100 -0.480 0.000 1.081 63 R CB 0.295 30.281 30.300 -0.524 0.000 0.984 63 R HN 0.851 nan 8.270 nan 0.000 0.448 64 I N 5.440 125.878 120.570 -0.219 0.000 2.330 64 I HA 0.228 4.398 4.170 -0.001 0.000 0.286 64 I C -0.419 175.683 176.117 -0.026 0.000 1.025 64 I CA -0.784 60.481 61.300 -0.058 0.000 1.197 64 I CB 0.305 38.377 38.000 0.119 0.000 1.358 64 I HN 0.500 nan 8.210 nan 0.000 0.467 65 I N 4.562 125.019 120.570 -0.189 0.000 2.566 65 I HA 0.460 4.630 4.170 -0.001 0.000 0.303 65 I C -0.576 175.275 176.117 -0.442 0.000 0.983 65 I CA -0.530 60.581 61.300 -0.316 0.000 1.235 65 I CB 1.403 39.060 38.000 -0.572 0.000 1.386 65 I HN 0.494 nan 8.210 nan 0.000 0.494 66 D N 4.005 124.190 120.400 -0.358 0.000 2.411 66 D HA 0.276 4.915 4.640 -0.001 0.000 0.225 66 D C -0.204 175.917 176.300 -0.298 0.000 1.156 66 D CA -0.201 53.630 54.000 -0.281 0.000 0.874 66 D CB -0.223 40.483 40.800 -0.156 0.000 1.034 66 D HN 0.459 nan 8.370 nan 0.000 0.502 67 F N 2.627 122.524 119.950 -0.089 0.000 2.732 67 F HA 0.124 4.650 4.527 -0.001 0.000 0.303 67 F C 0.851 176.546 175.800 -0.174 0.000 1.110 67 F CA -0.316 57.637 58.000 -0.079 0.000 1.355 67 F CB 0.331 39.319 39.000 -0.019 0.000 1.081 67 F HN 0.257 nan 8.300 nan 0.000 0.565 68 K N -0.024 120.218 120.400 -0.264 0.000 2.814 68 K HA 0.301 4.621 4.320 -0.001 0.000 0.205 68 K C 0.218 176.253 176.600 -0.941 0.000 1.093 68 K CA -0.566 55.203 56.287 -0.862 0.000 1.035 68 K CB 0.691 32.270 32.500 -1.534 0.000 1.220 68 K HN 0.013 nan 8.250 nan 0.000 0.576 69 R N 1.108 121.309 120.500 -0.498 0.000 2.339 69 R HA -0.035 4.305 4.340 -0.001 0.000 0.199 69 R C 0.486 176.506 176.300 -0.467 0.000 1.018 69 R CA 0.767 56.644 56.100 -0.371 0.000 1.036 69 R CB -0.015 30.233 30.300 -0.086 0.000 0.899 69 R HN 0.777 nan 8.270 nan 0.000 0.473 70 W N 0.035 121.003 121.300 -0.552 0.000 2.961 70 W HA 0.041 4.700 4.660 -0.001 0.000 0.240 70 W C 0.565 176.917 176.519 -0.278 0.000 1.305 70 W CA -0.455 56.531 57.345 -0.598 0.000 1.465 70 W CB -0.181 28.791 29.460 -0.814 0.000 1.135 70 W HN -0.095 nan 8.180 nan 0.000 0.688 71 D N 1.706 121.732 120.400 -0.623 0.000 2.092 71 D HA -0.167 4.473 4.640 -0.001 0.000 0.193 71 D C 0.532 176.719 176.300 -0.188 0.000 0.994 71 D CA 1.587 55.364 54.000 -0.372 0.000 0.828 71 D CB -0.159 40.399 40.800 -0.403 0.000 0.963 71 D HN 0.307 nan 8.370 nan 0.000 0.450 72 K N 1.140 121.392 120.400 -0.246 0.000 2.526 72 K HA 0.290 4.609 4.320 -0.001 0.000 0.214 72 K C -0.709 175.841 176.600 -0.083 0.000 1.088 72 K CA -0.310 55.845 56.287 -0.220 0.000 1.058 72 K CB 1.814 34.019 32.500 -0.492 0.000 1.653 72 K HN -0.132 nan 8.250 nan 0.000 0.521 73 V N 0.826 120.745 119.914 0.009 0.000 2.655 73 V HA 0.118 4.237 4.120 -0.001 0.000 0.300 73 V C 1.507 177.653 176.094 0.086 0.000 1.044 73 V CA 0.661 63.019 62.300 0.096 0.000 1.095 73 V CB 0.757 32.670 31.823 0.150 0.000 0.952 73 V HN 1.013 nan 8.190 nan 0.000 0.485 74 G N 4.202 113.072 108.800 0.117 0.000 2.168 74 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.263 74 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.263 74 G C 0.014 174.968 174.900 0.089 0.000 0.977 74 G CA 0.273 45.432 45.100 0.099 0.000 0.659 74 G HN 0.633 nan 8.290 nan 0.000 0.533 75 I N 1.631 122.259 120.570 0.097 0.000 2.330 75 I HA 0.301 4.470 4.170 -0.001 0.000 0.289 75 I C -2.019 174.236 176.117 0.229 0.000 1.001 75 I CA -2.337 59.034 61.300 0.119 0.000 1.193 75 I CB 1.758 39.788 38.000 0.048 0.000 1.345 75 I HN -0.140 nan 8.210 nan 0.000 0.461 76 P HA 0.342 nan 4.420 nan 0.000 0.272 76 P C -0.868 176.518 177.300 0.143 0.000 1.240 76 P CA -0.254 62.930 63.100 0.141 0.000 0.791 76 P CB 0.891 32.640 31.700 0.081 0.000 0.978 77 A N 0.623 123.423 122.820 -0.034 0.000 2.606 77 A HA 0.676 4.995 4.320 -0.001 0.000 0.293 77 A C -1.330 176.153 177.584 -0.170 0.000 1.082 77 A CA -0.614 51.279 52.037 -0.240 0.000 0.685 77 A CB 1.376 19.845 19.000 -0.886 0.000 1.284 77 A HN 0.448 nan 8.150 nan 0.000 0.408 78 K N 1.085 121.390 120.400 -0.158 0.000 2.323 78 K HA 0.575 4.894 4.320 -0.001 0.000 0.259 78 K C -1.243 175.255 176.600 -0.170 0.000 0.947 78 K CA -0.510 55.713 56.287 -0.106 0.000 0.819 78 K CB 1.718 34.199 32.500 -0.032 0.000 1.109 78 K HN 0.416 nan 8.250 nan 0.000 0.429 79 V N 5.642 125.472 119.914 -0.140 0.000 2.382 79 V HA -0.027 4.093 4.120 -0.001 0.000 0.250 79 V C 1.394 177.393 176.094 -0.158 0.000 1.069 79 V CA 0.663 62.871 62.300 -0.152 0.000 1.130 79 V CB -0.574 31.196 31.823 -0.088 0.000 1.165 79 V HN 1.023 nan 8.190 nan 0.000 0.483 80 A N 4.710 127.356 122.820 -0.291 0.000 1.842 80 A HA 0.192 4.511 4.320 -0.001 0.000 0.217 80 A C 1.262 178.765 177.584 -0.135 0.000 1.206 80 A CA 1.951 53.811 52.037 -0.296 0.000 0.630 80 A CB -0.133 18.370 19.000 -0.829 0.000 0.839 80 A HN 1.084 nan 8.150 nan 0.000 0.447 81 A N -2.528 120.216 122.820 -0.127 0.000 2.524 81 A HA 0.757 5.076 4.320 -0.001 0.000 0.289 81 A C -1.058 176.516 177.584 -0.017 0.000 1.248 81 A CA -0.412 51.600 52.037 -0.041 0.000 0.712 81 A CB 0.828 19.824 19.000 -0.007 0.000 1.312 81 A HN 0.472 nan 8.150 nan 0.000 0.441 82 I N 1.047 121.623 120.570 0.009 0.000 2.531 82 I HA 0.280 4.449 4.170 -0.001 0.000 0.283 82 I C -0.390 175.743 176.117 0.027 0.000 1.083 82 I CA -0.081 61.228 61.300 0.015 0.000 1.071 82 I CB 1.510 39.515 38.000 0.007 0.000 1.210 82 I HN 0.929 nan 8.210 nan 0.000 0.450 83 E N 5.473 125.686 120.200 0.022 0.000 2.469 83 E HA 0.327 4.676 4.350 -0.001 0.000 0.246 83 E C -1.323 175.297 176.600 0.033 0.000 0.969 83 E CA -0.839 55.579 56.400 0.030 0.000 0.881 83 E CB 1.649 31.371 29.700 0.036 0.000 1.320 83 E HN 0.443 nan 8.360 nan 0.000 0.421 84 Y N 1.013 121.250 120.300 -0.105 0.000 2.341 84 Y HA 0.212 4.761 4.550 -0.001 0.000 0.340 84 Y C -0.912 174.902 175.900 -0.143 0.000 0.997 84 Y CA -0.745 57.291 58.100 -0.105 0.000 1.149 84 Y CB 1.184 39.560 38.460 -0.139 0.000 1.171 84 Y HN 0.438 nan 8.280 nan 0.000 0.494 85 D N 8.649 128.999 120.400 -0.083 0.000 2.256 85 D HA 0.251 4.891 4.640 -0.001 0.000 0.240 85 D C -2.080 174.196 176.300 -0.041 0.000 1.062 85 D CA -2.671 51.279 54.000 -0.082 0.000 0.832 85 D CB 2.212 42.873 40.800 -0.231 0.000 1.135 85 D HN 0.349 nan 8.370 nan 0.000 0.484 86 P HA 0.041 nan 4.420 nan 0.000 0.240 86 P C 0.063 177.445 177.300 0.136 0.000 1.190 86 P CA 0.261 63.544 63.100 0.305 0.000 0.781 86 P CB 0.492 32.399 31.700 0.345 0.000 0.931 87 N N 0.801 119.545 118.700 0.074 0.000 2.276 87 N HA 0.076 4.815 4.740 -0.001 0.000 0.212 87 N C 0.460 176.006 175.510 0.060 0.000 1.127 87 N CA 0.074 53.186 53.050 0.103 0.000 0.834 87 N CB 0.468 39.064 38.487 0.181 0.000 1.014 87 N HN 0.403 nan 8.380 nan 0.000 0.491 88 R N -1.670 118.820 120.500 -0.018 0.000 2.690 88 R HA 0.212 4.552 4.340 -0.001 0.000 0.269 88 R C 0.347 176.544 176.300 -0.171 0.000 1.037 88 R CA -0.663 55.404 56.100 -0.055 0.000 0.877 88 R CB 0.246 30.527 30.300 -0.031 0.000 1.255 88 R HN -0.116 nan 8.270 nan 0.000 0.467 89 S N 0.059 115.613 115.700 -0.242 0.000 2.436 89 S HA 0.081 4.550 4.470 -0.001 0.000 0.228 89 S C 1.240 175.584 174.600 -0.427 0.000 1.014 89 S CA 0.322 58.192 58.200 -0.551 0.000 0.950 89 S CB -0.139 62.617 63.200 -0.739 0.000 0.784 89 S HN 0.742 nan 8.310 nan 0.000 0.504 90 A N 2.457 125.129 122.820 -0.246 0.000 2.261 90 A HA 0.589 4.908 4.320 -0.001 0.000 0.275 90 A C 0.707 178.175 177.584 -0.192 0.000 1.246 90 A CA -0.314 51.618 52.037 -0.176 0.000 0.810 90 A CB 0.264 19.208 19.000 -0.094 0.000 1.168 90 A HN 0.386 nan 8.150 nan 0.000 0.506 91 R N -1.071 119.341 120.500 -0.145 0.000 2.919 91 R HA 0.566 4.906 4.340 -0.001 0.000 0.260 91 R C -0.849 175.375 176.300 -0.128 0.000 1.067 91 R CA -0.608 55.408 56.100 -0.140 0.000 1.003 91 R CB 1.492 31.743 30.300 -0.083 0.000 1.192 91 R HN 0.776 nan 8.270 nan 0.000 0.488 92 I N -1.863 118.624 120.570 -0.139 0.000 2.689 92 I HA 0.685 4.854 4.170 -0.001 0.000 0.299 92 I C -0.677 175.403 176.117 -0.061 0.000 1.059 92 I CA -1.158 60.053 61.300 -0.148 0.000 1.055 92 I CB 1.553 39.346 38.000 -0.344 0.000 1.243 92 I HN 0.531 nan 8.210 nan 0.000 0.425 93 A N 6.435 129.253 122.820 -0.003 0.000 2.292 93 A HA 0.647 4.967 4.320 -0.001 0.000 0.319 93 A C -0.642 177.009 177.584 0.113 0.000 1.206 93 A CA -0.664 51.389 52.037 0.026 0.000 0.835 93 A CB 1.012 20.009 19.000 -0.004 0.000 1.164 93 A HN 0.875 nan 8.150 nan 0.000 0.505 94 L N 4.286 125.555 121.223 0.077 0.000 2.264 94 L HA 0.607 4.946 4.340 -0.001 0.000 0.289 94 L C -1.600 175.126 176.870 -0.241 0.000 1.044 94 L CA -0.894 53.942 54.840 -0.007 0.000 0.807 94 L CB 0.967 43.012 42.059 -0.024 0.000 1.192 94 L HN 0.687 nan 8.230 nan 0.000 0.425 95 L N 3.044 124.098 121.223 -0.283 0.000 2.381 95 L HA 0.488 4.827 4.340 -0.001 0.000 0.274 95 L C -0.562 176.101 176.870 -0.344 0.000 0.988 95 L CA -0.709 53.899 54.840 -0.386 0.000 0.824 95 L CB 1.317 43.146 42.059 -0.383 0.000 1.263 95 L HN 0.352 nan 8.230 nan 0.000 0.410 96 H N 2.977 121.937 119.070 -0.183 0.000 2.820 96 H HA 0.344 4.899 4.556 -0.001 0.000 0.278 96 H C -0.571 174.692 175.328 -0.108 0.000 1.142 96 H CA -0.439 55.547 56.048 -0.104 0.000 1.346 96 H CB 0.008 29.732 29.762 -0.063 0.000 1.438 96 H HN 0.575 nan 8.280 nan 0.000 0.473 97 Y N 0.895 121.233 120.300 0.063 0.000 2.279 97 Y HA -0.090 4.460 4.550 -0.001 0.000 0.350 97 Y C 1.997 177.918 175.900 0.035 0.000 1.288 97 Y CA -0.083 58.035 58.100 0.030 0.000 1.547 97 Y CB 0.683 39.145 38.460 0.003 0.000 1.381 97 Y HN 0.398 nan 8.280 nan 0.000 0.630 98 V N -2.694 117.342 119.914 0.203 0.000 3.235 98 V HA -0.035 4.085 4.120 -0.001 0.000 0.259 98 V C 1.259 177.402 176.094 0.081 0.000 1.133 98 V CA 1.302 63.667 62.300 0.108 0.000 1.128 98 V CB -0.162 31.710 31.823 0.082 0.000 0.757 98 V HN 0.753 nan 8.190 nan 0.000 0.469 99 D N 1.290 121.746 120.400 0.093 0.000 2.218 99 D HA 0.108 4.747 4.640 -0.001 0.000 0.204 99 D C 1.849 178.165 176.300 0.026 0.000 0.976 99 D CA 1.981 56.002 54.000 0.034 0.000 0.853 99 D CB 0.324 41.117 40.800 -0.011 0.000 0.939 99 D HN 0.685 nan 8.370 nan 0.000 0.481 100 G N -0.003 108.829 108.800 0.055 0.000 2.796 100 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.198 100 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.198 100 G C 0.266 175.191 174.900 0.041 0.000 1.062 100 G CA 0.073 45.189 45.100 0.027 0.000 0.752 100 G HN 0.393 nan 8.290 nan 0.000 0.487 101 E N 1.625 121.855 120.200 0.050 0.000 2.392 101 E HA 0.467 4.816 4.350 -0.001 0.000 0.264 101 E C -0.090 176.614 176.600 0.174 0.000 1.024 101 E CA 0.082 56.516 56.400 0.057 0.000 0.903 101 E CB 0.350 30.043 29.700 -0.012 0.000 0.963 101 E HN 0.378 nan 8.360 nan 0.000 0.432 102 K N 3.511 123.978 120.400 0.113 0.000 2.156 102 K HA 0.530 4.849 4.320 -0.001 0.000 0.254 102 K C -0.345 176.271 176.600 0.027 0.000 0.950 102 K CA -0.734 55.624 56.287 0.117 0.000 0.849 102 K CB 1.639 34.199 32.500 0.100 0.000 1.100 102 K HN 0.431 nan 8.250 nan 0.000 0.434 103 R N 1.178 121.662 120.500 -0.026 0.000 2.795 103 R HA 0.340 4.679 4.340 -0.001 0.000 0.268 103 R C -1.183 175.032 176.300 -0.142 0.000 1.041 103 R CA -0.934 55.128 56.100 -0.063 0.000 0.927 103 R CB 1.059 31.431 30.300 0.119 0.000 1.235 103 R HN 0.560 nan 8.270 nan 0.000 0.463 104 Y N 0.604 120.853 120.300 -0.085 0.000 2.335 104 Y HA 0.467 5.016 4.550 -0.001 0.000 0.338 104 Y C -0.271 175.536 175.900 -0.155 0.000 0.977 104 Y CA -1.146 56.877 58.100 -0.128 0.000 1.114 104 Y CB 1.987 40.352 38.460 -0.158 0.000 1.182 104 Y HN 0.352 nan 8.280 nan 0.000 0.463 105 I N 5.747 126.355 120.570 0.063 0.000 2.436 105 I HA 0.345 4.514 4.170 -0.001 0.000 0.289 105 I C -0.527 175.596 176.117 0.011 0.000 1.010 105 I CA -1.100 60.200 61.300 0.000 0.000 1.098 105 I CB 1.199 39.217 38.000 0.029 0.000 1.266 105 I HN 0.622 nan 8.210 nan 0.000 0.434 106 I N 8.002 128.585 120.570 0.022 0.000 2.978 106 I HA 0.042 4.211 4.170 -0.001 0.000 0.293 106 I C 0.391 176.548 176.117 0.067 0.000 1.218 106 I CA 0.137 61.471 61.300 0.058 0.000 1.393 106 I CB 0.187 38.304 38.000 0.195 0.000 1.394 106 I HN 0.845 nan 8.210 nan 0.000 0.541 107 A N 10.418 133.234 122.820 -0.008 0.000 2.476 107 A HA 0.347 4.666 4.320 -0.001 0.000 0.275 107 A C -2.002 175.534 177.584 -0.081 0.000 1.133 107 A CA -1.121 50.905 52.037 -0.019 0.000 0.797 107 A CB -0.607 18.374 19.000 -0.032 0.000 1.081 107 A HN 0.668 nan 8.150 nan 0.000 0.510 108 P HA 0.032 nan 4.420 nan 0.000 0.274 108 P C -0.605 176.620 177.300 -0.125 0.000 1.264 108 P CA -0.235 62.718 63.100 -0.245 0.000 0.795 108 P CB 0.560 32.238 31.700 -0.035 0.000 1.064 109 D N -1.337 118.992 120.400 -0.118 0.000 2.347 109 D HA 0.391 5.030 4.640 -0.001 0.000 0.235 109 D C 1.204 177.492 176.300 -0.021 0.000 1.149 109 D CA 0.642 54.607 54.000 -0.059 0.000 0.850 109 D CB -0.376 40.392 40.800 -0.054 0.000 1.061 109 D HN 0.653 nan 8.370 nan 0.000 0.487 110 G N 4.084 112.877 108.800 -0.011 0.000 2.436 110 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.204 110 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.204 110 G C 0.352 175.255 174.900 0.005 0.000 1.026 110 G CA -0.127 44.974 45.100 0.002 0.000 0.658 110 G HN 0.578 nan 8.290 nan 0.000 0.499 111 L N 2.710 123.937 121.223 0.007 0.000 2.810 111 L HA 0.256 4.595 4.340 -0.001 0.000 0.279 111 L C 0.450 177.320 176.870 -0.000 0.000 1.144 111 L CA 1.335 56.180 54.840 0.009 0.000 0.998 111 L CB -0.097 41.970 42.059 0.014 0.000 1.342 111 L HN 0.680 nan 8.230 nan 0.000 0.473 112 Q N 3.336 123.135 119.800 -0.000 0.000 2.226 112 Q HA 0.424 4.763 4.340 -0.001 0.000 0.256 112 Q C -0.614 175.380 176.000 -0.011 0.000 0.962 112 Q CA -0.893 54.908 55.803 -0.003 0.000 0.887 112 Q CB 2.034 30.773 28.738 0.001 0.000 1.282 112 Q HN 0.587 nan 8.270 nan 0.000 0.449 113 V N 2.595 122.502 119.914 -0.011 0.000 2.720 113 V HA 0.161 4.280 4.120 -0.001 0.000 0.307 113 V C 1.433 177.517 176.094 -0.017 0.000 1.071 113 V CA 1.439 63.728 62.300 -0.019 0.000 1.199 113 V CB 0.008 31.824 31.823 -0.011 0.000 0.900 113 V HN 1.139 nan 8.190 nan 0.000 0.494 114 G N 2.411 111.195 108.800 -0.026 0.000 2.299 114 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.237 114 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.237 114 G C 0.396 175.285 174.900 -0.019 0.000 1.027 114 G CA 0.443 45.533 45.100 -0.017 0.000 0.619 114 G HN 0.745 nan 8.290 nan 0.000 0.513 115 Q N 0.410 120.198 119.800 -0.019 0.000 2.616 115 Q HA 0.310 4.649 4.340 -0.001 0.000 0.269 115 Q C 0.407 176.392 176.000 -0.024 0.000 1.148 115 Q CA 0.901 56.695 55.803 -0.015 0.000 1.003 115 Q CB 0.195 28.927 28.738 -0.011 0.000 1.322 115 Q HN 0.559 nan 8.270 nan 0.000 0.518 116 Q N 0.945 120.738 119.800 -0.013 0.000 2.348 116 Q HA 0.463 4.802 4.340 -0.001 0.000 0.265 116 Q C -1.658 174.337 176.000 -0.009 0.000 0.998 116 Q CA -0.482 55.312 55.803 -0.015 0.000 0.831 116 Q CB 1.436 30.175 28.738 0.002 0.000 1.251 116 Q HN 0.401 nan 8.270 nan 0.000 0.456 117 V N 3.599 123.493 119.914 -0.032 0.000 2.975 117 V HA 0.795 4.915 4.120 -0.001 0.000 0.318 117 V C -0.653 175.459 176.094 0.031 0.000 1.077 117 V CA -0.661 61.632 62.300 -0.011 0.000 1.000 117 V CB 1.945 33.735 31.823 -0.055 0.000 1.066 117 V HN 0.648 nan 8.190 nan 0.000 0.452 118 V N 0.772 120.735 119.914 0.082 0.000 3.174 118 V HA 0.810 4.929 4.120 -0.001 0.000 0.280 118 V C -0.868 175.328 176.094 0.169 0.000 1.554 118 V CA 0.155 62.539 62.300 0.139 0.000 1.016 118 V CB 2.111 34.004 31.823 0.116 0.000 1.197 118 V HN 1.312 nan 8.190 nan 0.000 0.453 119 A N 2.859 125.805 122.820 0.209 0.000 2.313 119 A HA 1.092 5.411 4.320 -0.001 0.000 0.323 119 A C 0.246 178.001 177.584 0.284 0.000 1.133 119 A CA -0.106 52.096 52.037 0.275 0.000 0.847 119 A CB 1.591 20.736 19.000 0.242 0.000 1.308 119 A HN 2.760 nan 8.150 nan 0.000 0.475 120 G N -0.797 108.248 108.800 0.409 0.000 2.428 120 G HA2 0.216 4.176 3.960 -0.001 0.000 0.681 120 G HA3 0.216 4.176 3.960 -0.001 0.000 0.681 120 G C -2.715 172.308 174.900 0.205 0.000 1.340 120 G CA -0.148 45.134 45.100 0.303 0.000 0.915 120 G HN 0.423 nan 8.290 nan 0.000 0.645 121 P HA 0.030 nan 4.420 nan 0.000 0.221 121 P C 1.357 178.826 177.300 0.282 0.000 1.150 121 P CA 1.802 65.123 63.100 0.367 0.000 0.800 121 P CB 0.059 32.036 31.700 0.462 0.000 0.787 122 D N -0.203 120.298 120.400 0.168 0.000 2.162 122 D HA 0.002 4.641 4.640 -0.001 0.000 0.203 122 D C 0.887 177.235 176.300 0.080 0.000 0.967 122 D CA 0.205 54.261 54.000 0.092 0.000 0.840 122 D CB -1.364 39.486 40.800 0.083 0.000 0.972 122 D HN 0.060 nan 8.370 nan 0.000 0.482 123 A N 1.217 124.100 122.820 0.105 0.000 2.639 123 A HA 0.241 4.560 4.320 -0.001 0.000 0.229 123 A C -2.042 175.582 177.584 0.068 0.000 1.062 123 A CA -0.449 51.643 52.037 0.092 0.000 0.761 123 A CB -0.503 18.566 19.000 0.116 0.000 0.988 123 A HN 0.185 nan 8.150 nan 0.000 0.510 124 P HA 0.334 nan 4.420 nan 0.000 0.278 124 P C -0.545 176.783 177.300 0.047 0.000 1.266 124 P CA -0.555 62.570 63.100 0.042 0.000 0.807 124 P CB 0.441 32.163 31.700 0.036 0.000 1.094 125 I N 2.076 122.670 120.570 0.038 0.000 2.256 125 I HA 0.228 4.397 4.170 -0.001 0.000 0.294 125 I C 0.280 176.422 176.117 0.042 0.000 1.127 125 I CA 0.365 61.690 61.300 0.042 0.000 1.247 125 I CB -1.280 36.741 38.000 0.036 0.000 1.460 125 I HN 0.521 nan 8.210 nan 0.000 0.511 126 Q N 4.215 124.044 119.800 0.049 0.000 2.507 126 Q HA 0.270 4.609 4.340 -0.001 0.000 0.248 126 Q C -1.007 175.028 176.000 0.058 0.000 0.941 126 Q CA -0.855 54.977 55.803 0.049 0.000 1.003 126 Q CB 1.301 30.062 28.738 0.039 0.000 1.517 126 Q HN 0.025 nan 8.270 nan 0.000 0.443 127 V N 2.573 122.527 119.914 0.067 0.000 3.285 127 V HA -0.185 3.934 4.120 -0.001 0.000 0.275 127 V C 1.549 177.694 176.094 0.085 0.000 1.447 127 V CA 2.240 64.591 62.300 0.084 0.000 1.450 127 V CB -1.185 30.675 31.823 0.063 0.000 0.790 127 V HN 1.342 nan 8.190 nan 0.000 0.386 128 G N 3.383 112.255 108.800 0.120 0.000 2.349 128 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.213 128 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.213 128 G C 0.119 175.071 174.900 0.087 0.000 1.044 128 G CA 0.030 45.191 45.100 0.102 0.000 0.633 128 G HN 0.726 nan 8.290 nan 0.000 0.506 129 N N 1.924 120.673 118.700 0.081 0.000 2.518 129 N HA 0.554 5.293 4.740 -0.001 0.000 0.266 129 N C 0.244 175.815 175.510 0.102 0.000 1.196 129 N CA 0.897 54.002 53.050 0.092 0.000 0.947 129 N CB 1.418 39.956 38.487 0.084 0.000 1.098 129 N HN 0.922 nan 8.380 nan 0.000 0.450 130 A N 1.889 124.803 122.820 0.157 0.000 2.337 130 A HA 0.785 5.104 4.320 -0.001 0.000 0.329 130 A C -0.810 176.923 177.584 0.249 0.000 1.146 130 A CA -0.429 51.743 52.037 0.224 0.000 0.800 130 A CB 0.516 19.703 19.000 0.313 0.000 1.220 130 A HN 0.485 nan 8.150 nan 0.000 0.472 131 L N 1.026 122.278 121.223 0.048 0.000 2.671 131 L HA 0.575 4.915 4.340 -0.001 0.000 0.259 131 L C -2.788 173.666 176.870 -0.693 0.000 1.021 131 L CA -1.583 53.071 54.840 -0.310 0.000 0.871 131 L CB 1.364 43.379 42.059 -0.074 0.000 1.472 131 L HN 0.335 nan 8.230 nan 0.000 0.410 132 P HA 0.296 nan 4.420 nan 0.000 0.273 132 P C 0.704 177.798 177.300 -0.343 0.000 1.250 132 P CA -0.281 62.377 63.100 -0.735 0.000 0.793 132 P CB 0.650 31.862 31.700 -0.814 0.000 1.011 133 L N 1.072 122.173 121.223 -0.203 0.000 2.109 133 L HA -0.113 4.226 4.340 -0.001 0.000 0.207 133 L C 2.392 179.239 176.870 -0.038 0.000 1.086 133 L CA 1.268 56.062 54.840 -0.076 0.000 0.760 133 L CB -0.553 41.491 42.059 -0.024 0.000 0.910 133 L HN 0.398 nan 8.230 nan 0.000 0.437 134 R N -0.423 120.017 120.500 -0.100 0.000 2.355 134 R HA -0.159 4.181 4.340 -0.001 0.000 0.219 134 R C 1.303 177.779 176.300 0.294 0.000 1.107 134 R CA 1.425 57.531 56.100 0.009 0.000 1.021 134 R CB -0.533 29.712 30.300 -0.093 0.000 0.852 134 R HN 0.345 nan 8.270 nan 0.000 0.475 135 F N 0.529 120.439 119.950 -0.068 0.000 2.688 135 F HA 0.391 4.917 4.527 -0.001 0.000 0.310 135 F C 0.413 176.187 175.800 -0.043 0.000 1.098 135 F CA -0.981 56.984 58.000 -0.058 0.000 1.228 135 F CB 0.775 39.727 39.000 -0.080 0.000 1.042 135 F HN -0.113 nan 8.300 nan 0.000 0.557 136 I N 2.191 122.844 120.570 0.137 0.000 2.336 136 I HA 0.268 4.437 4.170 -0.001 0.000 0.292 136 I C -2.259 173.894 176.117 0.060 0.000 0.991 136 I CA -2.149 59.196 61.300 0.076 0.000 1.227 136 I CB 1.076 39.103 38.000 0.045 0.000 1.366 136 I HN -0.284 nan 8.210 nan 0.000 0.466 137 P HA -0.104 nan 4.420 nan 0.000 0.264 137 P C -0.190 177.131 177.300 0.035 0.000 1.179 137 P CA -0.030 63.091 63.100 0.034 0.000 0.763 137 P CB 0.430 32.146 31.700 0.026 0.000 0.806 138 V N 3.878 123.811 119.914 0.031 0.000 2.617 138 V HA 0.258 4.377 4.120 -0.001 0.000 0.304 138 V C 1.134 177.246 176.094 0.029 0.000 1.040 138 V CA 1.515 63.834 62.300 0.031 0.000 1.149 138 V CB -0.677 31.163 31.823 0.028 0.000 0.914 138 V HN 0.978 nan 8.190 nan 0.000 0.487 139 G N 4.100 112.918 108.800 0.031 0.000 2.326 139 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.286 139 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.286 139 G C 0.018 174.938 174.900 0.032 0.000 1.096 139 G CA 0.204 45.322 45.100 0.030 0.000 1.003 139 G HN 1.666 nan 8.290 nan 0.000 0.503 140 T N -1.862 112.714 114.554 0.036 0.000 3.064 140 T HA 0.525 4.874 4.350 -0.001 0.000 0.367 140 T C 0.433 175.163 174.700 0.049 0.000 1.202 140 T CA -0.169 61.956 62.100 0.040 0.000 1.133 140 T CB 1.219 70.111 68.868 0.040 0.000 1.074 140 T HN 1.776 nan 8.240 nan 0.000 0.519 141 V N 1.603 121.547 119.914 0.051 0.000 2.864 141 V HA 0.087 4.206 4.120 -0.001 0.000 0.275 141 V C 0.652 176.799 176.094 0.089 0.000 0.972 141 V CA -0.482 61.856 62.300 0.064 0.000 1.176 141 V CB -1.311 30.548 31.823 0.060 0.000 0.838 141 V HN 0.726 nan 8.190 nan 0.000 0.454 142 V N 6.636 126.601 119.914 0.086 0.000 2.667 142 V HA 0.738 4.857 4.120 -0.001 0.000 0.308 142 V C 0.128 176.295 176.094 0.122 0.000 1.048 142 V CA -0.384 61.969 62.300 0.088 0.000 0.928 142 V CB 1.834 33.679 31.823 0.038 0.000 1.004 142 V HN 1.196 nan 8.190 nan 0.000 0.444 143 H N 4.070 123.174 119.070 0.057 0.000 2.824 143 H HA 0.711 5.266 4.556 -0.001 0.000 0.345 143 H C 0.195 175.569 175.328 0.077 0.000 1.252 143 H CA -0.397 55.686 56.048 0.057 0.000 1.246 143 H CB 1.598 31.392 29.762 0.052 0.000 1.908 143 H HN 1.676 nan 8.280 nan 0.000 0.601 144 A N 0.557 123.440 122.820 0.104 0.000 2.466 144 A HA -0.130 4.189 4.320 -0.001 0.000 0.295 144 A C -0.082 177.513 177.584 0.019 0.000 1.465 144 A CA 0.742 52.818 52.037 0.065 0.000 0.744 144 A CB -2.612 16.445 19.000 0.095 0.000 1.098 144 A HN 0.490 nan 8.150 nan 0.000 0.402 145 V N 0.887 120.818 119.914 0.029 0.000 2.775 145 V HA 0.242 4.361 4.120 -0.001 0.000 0.299 145 V C 1.055 177.182 176.094 0.055 0.000 1.062 145 V CA -0.249 62.077 62.300 0.043 0.000 1.063 145 V CB 1.281 33.126 31.823 0.036 0.000 0.994 145 V HN 0.684 nan 8.190 nan 0.000 0.483 146 E N 1.209 121.466 120.200 0.094 0.000 2.345 146 E HA 0.237 4.586 4.350 -0.001 0.000 0.259 146 E C 0.114 176.747 176.600 0.055 0.000 1.117 146 E CA -0.601 55.861 56.400 0.103 0.000 0.913 146 E CB 1.225 31.028 29.700 0.173 0.000 1.057 146 E HN 0.463 nan 8.360 nan 0.000 0.432 147 L N 0.815 122.059 121.223 0.035 0.000 2.642 147 L HA 0.216 4.555 4.340 -0.001 0.000 0.233 147 L C -0.322 176.549 176.870 0.002 0.000 1.077 147 L CA 1.021 55.867 54.840 0.010 0.000 0.879 147 L CB 0.586 42.640 42.059 -0.008 0.000 1.151 147 L HN 0.429 nan 8.230 nan 0.000 0.495 148 E N 1.212 121.415 120.200 0.005 0.000 2.287 148 E HA 0.286 4.635 4.350 -0.001 0.000 0.274 148 E C -2.535 174.033 176.600 -0.054 0.000 0.896 148 E CA -2.124 54.264 56.400 -0.020 0.000 0.788 148 E CB 1.873 31.559 29.700 -0.023 0.000 1.244 148 E HN -0.137 nan 8.360 nan 0.000 0.408 149 P HA -0.175 nan 4.420 nan 0.000 0.259 149 P C -0.232 176.885 177.300 -0.304 0.000 1.155 149 P CA 0.539 63.483 63.100 -0.259 0.000 0.759 149 P CB 0.424 31.887 31.700 -0.394 0.000 0.753 150 K N 1.228 121.310 120.400 -0.531 0.000 3.472 150 K HA -0.184 4.135 4.320 -0.001 0.000 0.315 150 K C 0.852 177.525 176.600 0.122 0.000 1.320 150 K CA 1.263 57.180 56.287 -0.617 0.000 0.962 150 K CB -1.819 30.355 32.500 -0.543 0.000 1.251 150 K HN 0.602 nan 8.250 nan 0.000 0.443 151 K N 0.637 121.111 120.400 0.124 0.000 2.393 151 K HA 0.136 4.455 4.320 -0.001 0.000 0.193 151 K C 0.795 177.517 176.600 0.202 0.000 1.026 151 K CA 0.695 57.069 56.287 0.145 0.000 1.064 151 K CB 0.641 33.174 32.500 0.055 0.000 0.833 151 K HN 0.447 nan 8.250 nan 0.000 0.521 152 G N 0.997 109.990 108.800 0.322 0.000 2.617 152 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.686 152 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.686 152 G C -0.780 174.204 174.900 0.140 0.000 1.214 152 G CA -0.654 44.584 45.100 0.230 0.000 0.796 152 G HN 0.213 nan 8.290 nan 0.000 0.654 153 A N 0.470 123.354 122.820 0.106 0.000 2.407 153 A HA 0.728 5.047 4.320 -0.001 0.000 0.248 153 A C 1.157 178.633 177.584 -0.180 0.000 1.082 153 A CA 1.036 53.080 52.037 0.011 0.000 0.785 153 A CB 0.388 19.434 19.000 0.077 0.000 1.020 153 A HN 1.163 nan 8.150 nan 0.000 0.489 154 K N 0.784 121.108 120.400 -0.127 0.000 2.601 154 K HA 0.208 4.528 4.320 -0.001 0.000 0.214 154 K C -1.001 175.537 176.600 -0.103 0.000 1.628 154 K CA -0.307 55.884 56.287 -0.161 0.000 1.036 154 K CB 0.142 32.586 32.500 -0.093 0.000 1.352 154 K HN 0.427 nan 8.250 nan 0.000 0.607 155 L N 0.999 122.192 121.223 -0.049 0.000 2.334 155 L HA 0.567 4.906 4.340 -0.001 0.000 0.272 155 L C 0.241 177.123 176.870 0.020 0.000 1.020 155 L CA -0.298 54.535 54.840 -0.012 0.000 0.812 155 L CB 1.337 43.400 42.059 0.008 0.000 1.264 155 L HN 0.292 nan 8.230 nan 0.000 0.439 156 A N 2.171 125.012 122.820 0.035 0.000 2.578 156 A HA -0.200 4.119 4.320 -0.001 0.000 0.298 156 A C 1.072 178.717 177.584 0.102 0.000 1.472 156 A CA 1.239 53.320 52.037 0.073 0.000 0.734 156 A CB -1.543 17.523 19.000 0.111 0.000 1.091 156 A HN 0.808 nan 8.150 nan 0.000 0.426 157 R N -0.529 120.004 120.500 0.056 0.000 2.446 157 R HA 0.471 4.810 4.340 -0.001 0.000 0.254 157 R C 0.873 177.193 176.300 0.032 0.000 0.918 157 R CA 0.502 56.647 56.100 0.075 0.000 1.069 157 R CB 0.401 30.720 30.300 0.032 0.000 1.194 157 R HN 1.083 nan 8.270 nan 0.000 0.534 158 A N 1.839 124.666 122.820 0.011 0.000 2.351 158 A HA 0.593 4.913 4.320 -0.001 0.000 0.257 158 A C 0.298 177.861 177.584 -0.035 0.000 1.087 158 A CA -0.366 51.662 52.037 -0.016 0.000 0.798 158 A CB 0.350 19.354 19.000 0.007 0.000 1.033 158 A HN 0.327 nan 8.150 nan 0.000 0.488 159 A N 0.774 123.541 122.820 -0.089 0.000 2.553 159 A HA 0.454 4.773 4.320 -0.001 0.000 0.258 159 A C 1.627 179.205 177.584 -0.010 0.000 1.069 159 A CA 1.042 53.029 52.037 -0.084 0.000 0.767 159 A CB -1.138 17.762 19.000 -0.167 0.000 0.997 159 A HN 2.736 nan 8.150 nan 0.000 0.512 160 G N 2.001 110.788 108.800 -0.022 0.000 2.345 160 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.218 160 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.218 160 G C 0.892 175.795 174.900 0.005 0.000 1.058 160 G CA 0.616 45.716 45.100 -0.001 0.000 0.632 160 G HN 2.122 nan 8.290 nan 0.000 0.508 161 T N -0.048 114.514 114.554 0.014 0.000 2.716 161 T HA 0.533 4.882 4.350 -0.001 0.000 0.335 161 T C 0.462 175.188 174.700 0.043 0.000 1.081 161 T CA 1.570 63.688 62.100 0.029 0.000 1.073 161 T CB 1.452 70.341 68.868 0.035 0.000 0.993 161 T HN 2.410 nan 8.240 nan 0.000 0.547 162 S N -0.813 114.922 115.700 0.058 0.000 2.663 162 S HA 0.660 5.129 4.470 -0.001 0.000 0.264 162 S C -1.421 173.219 174.600 0.066 0.000 1.112 162 S CA -0.788 57.463 58.200 0.084 0.000 0.823 162 S CB 0.811 64.057 63.200 0.076 0.000 1.111 162 S HN 2.019 nan 8.310 nan 0.000 0.476 163 A N 0.339 123.201 122.820 0.069 0.000 2.549 163 A HA 0.823 5.143 4.320 -0.001 0.000 0.297 163 A C -1.062 176.552 177.584 0.050 0.000 1.061 163 A CA -0.584 51.485 52.037 0.052 0.000 0.690 163 A CB 1.921 20.951 19.000 0.049 0.000 1.287 163 A HN 0.909 nan 8.150 nan 0.000 0.402 164 Q N 0.892 120.716 119.800 0.042 0.000 2.257 164 Q HA 0.685 5.024 4.340 -0.001 0.000 0.262 164 Q C -1.207 174.815 176.000 0.037 0.000 0.997 164 Q CA -0.697 55.130 55.803 0.039 0.000 0.873 164 Q CB 1.311 30.070 28.738 0.034 0.000 1.312 164 Q HN 0.704 nan 8.270 nan 0.000 0.450 165 I N 3.464 124.056 120.570 0.037 0.000 2.312 165 I HA 0.048 4.218 4.170 -0.001 0.000 0.291 165 I C 0.394 176.531 176.117 0.034 0.000 1.031 165 I CA -0.140 61.182 61.300 0.037 0.000 1.293 165 I CB 1.390 39.413 38.000 0.039 0.000 1.403 165 I HN 0.700 nan 8.210 nan 0.000 0.484 166 Q N 3.879 123.699 119.800 0.034 0.000 2.339 166 Q HA 0.302 4.641 4.340 -0.001 0.000 0.205 166 Q C 0.493 176.511 176.000 0.030 0.000 0.925 166 Q CA 0.346 56.166 55.803 0.029 0.000 0.898 166 Q CB 0.888 29.642 28.738 0.027 0.000 1.013 166 Q HN 0.907 nan 8.270 nan 0.000 0.504 167 G N -0.710 108.111 108.800 0.036 0.000 2.328 167 G HA2 0.357 4.316 3.960 -0.001 0.000 0.295 167 G HA3 0.357 4.316 3.960 -0.001 0.000 0.295 167 G C -1.698 173.230 174.900 0.046 0.000 1.413 167 G CA -1.140 43.982 45.100 0.036 0.000 0.817 167 G HN -0.046 nan 8.290 nan 0.000 0.546 168 R N 0.278 120.805 120.500 0.045 0.000 2.494 168 R HA 0.509 4.848 4.340 -0.001 0.000 0.305 168 R C -0.917 175.415 176.300 0.054 0.000 0.959 168 R CA -0.768 55.364 56.100 0.054 0.000 0.864 168 R CB 2.669 32.997 30.300 0.048 0.000 1.159 168 R HN 0.630 nan 8.270 nan 0.000 0.446 169 E N 2.021 122.265 120.200 0.073 0.000 3.588 169 E HA 0.234 4.584 4.350 -0.001 0.000 0.213 169 E C 0.049 176.700 176.600 0.085 0.000 1.168 169 E CA -0.076 56.367 56.400 0.072 0.000 1.254 169 E CB 0.225 29.970 29.700 0.076 0.000 1.302 169 E HN 0.943 nan 8.360 nan 0.000 0.429 170 G N 2.002 110.834 108.800 0.053 0.000 2.496 170 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.243 170 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.243 170 G C 0.324 175.214 174.900 -0.016 0.000 1.176 170 G CA -0.045 45.073 45.100 0.031 0.000 0.940 170 G HN 0.483 nan 8.290 nan 0.000 0.573 171 D N 0.637 120.979 120.400 -0.098 0.000 2.358 171 D HA 0.169 4.808 4.640 -0.001 0.000 0.241 171 D C -0.274 175.646 176.300 -0.634 0.000 1.094 171 D CA 1.068 54.872 54.000 -0.327 0.000 0.907 171 D CB -0.025 40.515 40.800 -0.432 0.000 0.893 171 D HN 0.234 nan 8.370 nan 0.000 0.528 172 Y N -0.609 119.611 120.300 -0.133 0.000 2.442 172 Y HA 0.274 4.824 4.550 -0.001 0.000 0.344 172 Y C -0.084 175.797 175.900 -0.031 0.000 0.976 172 Y CA -0.898 57.139 58.100 -0.105 0.000 1.040 172 Y CB 1.917 40.341 38.460 -0.061 0.000 1.228 172 Y HN -0.340 nan 8.280 nan 0.000 0.451 173 V N 5.237 125.250 119.914 0.165 0.000 2.532 173 V HA 0.591 4.710 4.120 -0.001 0.000 0.295 173 V C -0.589 175.569 176.094 0.107 0.000 1.041 173 V CA -0.706 61.657 62.300 0.104 0.000 0.926 173 V CB 1.156 33.021 31.823 0.070 0.000 0.992 173 V HN 0.677 nan 8.190 nan 0.000 0.457 174 I N 7.010 127.625 120.570 0.075 0.000 2.331 174 I HA 0.408 4.578 4.170 -0.001 0.000 0.292 174 I C -0.391 175.755 176.117 0.048 0.000 0.998 174 I CA -0.262 61.073 61.300 0.058 0.000 1.267 174 I CB 1.269 39.297 38.000 0.046 0.000 1.386 174 I HN 0.414 nan 8.210 nan 0.000 0.476 175 L N 6.220 127.469 121.223 0.043 0.000 2.342 175 L HA 0.574 4.913 4.340 -0.001 0.000 0.271 175 L C 0.019 176.908 176.870 0.032 0.000 1.008 175 L CA -0.858 54.004 54.840 0.038 0.000 0.818 175 L CB 2.020 44.102 42.059 0.038 0.000 1.296 175 L HN 0.555 nan 8.230 nan 0.000 0.427 176 R N 3.011 123.530 120.500 0.031 0.000 2.369 176 R HA 0.458 4.797 4.340 -0.001 0.000 0.310 176 R C -0.536 175.781 176.300 0.028 0.000 1.141 176 R CA -0.533 55.583 56.100 0.027 0.000 1.116 176 R CB 0.269 30.584 30.300 0.025 0.000 1.135 176 R HN 0.595 nan 8.270 nan 0.000 0.529 177 L N 5.269 126.507 121.223 0.026 0.000 2.472 177 L HA 0.030 4.369 4.340 -0.001 0.000 0.273 177 L C -1.290 175.596 176.870 0.026 0.000 1.254 177 L CA -1.317 53.539 54.840 0.026 0.000 0.823 177 L CB 0.152 42.224 42.059 0.021 0.000 1.096 177 L HN 0.420 nan 8.230 nan 0.000 0.521 178 P HA -0.197 nan 4.420 nan 0.000 0.214 178 P C 1.688 179.002 177.300 0.023 0.000 1.163 178 P CA 1.750 64.867 63.100 0.028 0.000 0.889 178 P CB 0.056 31.773 31.700 0.029 0.000 0.790 179 S N -2.107 113.606 115.700 0.021 0.000 2.440 179 S HA -0.080 4.389 4.470 -0.001 0.000 0.240 179 S C 1.859 176.469 174.600 0.017 0.000 1.014 179 S CA 1.577 59.788 58.200 0.019 0.000 0.980 179 S CB -1.357 61.852 63.200 0.016 0.000 0.775 179 S HN 0.363 nan 8.310 nan 0.000 0.499 180 G N 1.121 109.932 108.800 0.018 0.000 2.436 180 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.204 180 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.204 180 G C -0.083 174.826 174.900 0.015 0.000 1.026 180 G CA 0.057 45.167 45.100 0.016 0.000 0.658 180 G HN 0.799 nan 8.290 nan 0.000 0.499 181 E N 1.452 121.660 120.200 0.014 0.000 2.653 181 E HA 0.200 4.549 4.350 -0.001 0.000 0.264 181 E C -0.035 176.575 176.600 0.016 0.000 0.949 181 E CA 0.093 56.501 56.400 0.013 0.000 0.953 181 E CB 0.101 29.809 29.700 0.013 0.000 0.925 181 E HN 0.442 nan 8.360 nan 0.000 0.475 182 L N 4.781 126.013 121.223 0.015 0.000 2.325 182 L HA 0.498 4.838 4.340 -0.001 0.000 0.279 182 L C 0.408 177.290 176.870 0.020 0.000 1.054 182 L CA -0.443 54.407 54.840 0.018 0.000 0.804 182 L CB 1.281 43.349 42.059 0.015 0.000 1.200 182 L HN 0.612 nan 8.230 nan 0.000 0.436 183 R N 2.469 122.983 120.500 0.025 0.000 2.626 183 R HA 0.353 4.693 4.340 -0.001 0.000 0.274 183 R C -1.482 174.836 176.300 0.030 0.000 1.031 183 R CA -0.856 55.261 56.100 0.028 0.000 0.898 183 R CB 1.759 32.073 30.300 0.024 0.000 1.222 183 R HN 0.488 nan 8.270 nan 0.000 0.455 184 K N 3.120 123.534 120.400 0.024 0.000 2.267 184 K HA 0.302 4.621 4.320 -0.001 0.000 0.282 184 K C -0.546 176.052 176.600 -0.003 0.000 1.078 184 K CA -0.554 55.743 56.287 0.017 0.000 0.903 184 K CB 1.728 34.202 32.500 -0.043 0.000 1.111 184 K HN 0.179 nan 8.250 nan 0.000 0.475 185 V N 2.179 122.166 119.914 0.123 0.000 2.834 185 V HA 0.147 4.267 4.120 -0.001 0.000 0.313 185 V C 0.278 176.600 176.094 0.379 0.000 1.060 185 V CA -0.952 61.447 62.300 0.166 0.000 0.989 185 V CB 1.356 33.232 31.823 0.087 0.000 1.041 185 V HN 0.744 nan 8.190 nan 0.000 0.459 186 H N 1.143 120.332 119.070 0.197 0.000 2.771 186 H HA 0.222 4.777 4.556 -0.001 0.000 0.364 186 H C 1.300 176.555 175.328 -0.121 0.000 1.133 186 H CA 0.644 56.609 56.048 -0.138 0.000 1.423 186 H CB 1.272 30.892 29.762 -0.238 0.000 1.425 186 H HN 0.796 nan 8.280 nan 0.000 0.606 187 G N 2.136 111.020 108.800 0.140 0.000 2.650 187 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.214 187 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.214 187 G C 0.810 175.644 174.900 -0.110 0.000 1.136 187 G CA 0.051 45.160 45.100 0.014 0.000 0.789 187 G HN 0.642 nan 8.290 nan 0.000 0.536 188 E N -0.099 120.021 120.200 -0.134 0.000 2.445 188 E HA 0.069 4.419 4.350 -0.001 0.000 0.189 188 E C -0.066 176.399 176.600 -0.224 0.000 1.069 188 E CA -0.109 56.099 56.400 -0.321 0.000 0.871 188 E CB 0.007 29.392 29.700 -0.525 0.000 0.991 188 E HN 0.203 nan 8.360 nan 0.000 0.481 189 C N 1.772 121.004 119.300 -0.113 0.000 2.265 189 C HA 0.280 4.740 4.460 -0.001 0.000 0.332 189 C C 0.477 175.500 174.990 0.055 0.000 1.248 189 C CA -0.978 58.041 59.018 0.001 0.000 1.727 189 C CB -1.292 26.467 27.740 0.031 0.000 2.348 189 C HN 0.230 nan 8.230 nan 0.000 0.519 190 Y N 1.816 122.133 120.300 0.027 0.000 2.550 190 Y HA 0.357 4.906 4.550 -0.001 0.000 0.343 190 Y C 0.793 176.725 175.900 0.052 0.000 1.245 190 Y CA 0.988 59.130 58.100 0.070 0.000 1.462 190 Y CB 0.421 39.000 38.460 0.198 0.000 1.340 190 Y HN 0.808 nan 8.280 nan 0.000 0.604 191 A N 1.050 123.945 122.820 0.124 0.000 2.574 191 A HA 0.630 4.949 4.320 -0.001 0.000 0.297 191 A C -0.822 176.765 177.584 0.005 0.000 1.062 191 A CA -0.521 51.542 52.037 0.044 0.000 0.686 191 A CB 1.051 20.058 19.000 0.011 0.000 1.285 191 A HN 0.675 nan 8.150 nan 0.000 0.403 192 T N -0.571 113.904 114.554 -0.130 0.000 2.770 192 T HA 0.548 4.898 4.350 -0.001 0.000 0.283 192 T C 0.046 174.652 174.700 -0.157 0.000 0.988 192 T CA -0.345 61.658 62.100 -0.163 0.000 0.957 192 T CB 0.833 69.538 68.868 -0.272 0.000 0.930 192 T HN 1.927 nan 8.240 nan 0.000 0.443 193 V N 4.013 123.927 119.914 0.001 0.000 2.720 193 V HA 0.527 4.646 4.120 -0.001 0.000 0.307 193 V C 0.763 176.957 176.094 0.166 0.000 1.071 193 V CA 1.933 64.274 62.300 0.069 0.000 1.199 193 V CB -0.247 31.615 31.823 0.066 0.000 0.900 193 V HN 1.785 nan 8.190 nan 0.000 0.494 194 G N 3.579 112.498 108.800 0.199 0.000 2.392 194 G HA2 0.494 4.454 3.960 -0.001 0.000 0.677 194 G HA3 0.494 4.454 3.960 -0.001 0.000 0.677 194 G C -0.393 174.658 174.900 0.252 0.000 1.334 194 G CA -0.283 44.948 45.100 0.218 0.000 0.961 194 G HN 1.841 nan 8.290 nan 0.000 0.616 195 A N -1.076 121.786 122.820 0.071 0.000 3.054 195 A HA 0.863 5.182 4.320 -0.001 0.000 0.207 195 A C 1.525 178.979 177.584 -0.217 0.000 1.942 195 A CA 0.946 52.980 52.037 -0.005 0.000 0.878 195 A CB 0.193 19.187 19.000 -0.010 0.000 1.860 195 A HN 1.718 nan 8.150 nan 0.000 0.706 196 V N -1.024 118.779 119.914 -0.185 0.000 3.572 196 V HA 0.462 4.582 4.120 -0.001 0.000 0.260 196 V C 0.927 176.907 176.094 -0.191 0.000 1.324 196 V CA 1.060 63.188 62.300 -0.286 0.000 1.068 196 V CB -0.164 31.560 31.823 -0.166 0.000 0.837 196 V HN 2.002 nan 8.190 nan 0.000 0.450 197 G N 1.167 109.901 108.800 -0.110 0.000 2.719 197 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.686 197 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.686 197 G C 0.109 174.976 174.900 -0.055 0.000 1.201 197 G CA 0.128 45.182 45.100 -0.076 0.000 0.768 197 G HN 0.786 nan 8.290 nan 0.000 0.629 198 N N -1.269 117.414 118.700 -0.029 0.000 2.754 198 N HA -0.147 4.592 4.740 -0.001 0.000 0.248 198 N C 1.583 177.106 175.510 0.022 0.000 1.093 198 N CA 1.272 54.317 53.050 -0.008 0.000 0.699 198 N CB -1.011 37.457 38.487 -0.032 0.000 1.016 198 N HN 2.138 nan 8.380 nan 0.000 0.552 199 A N -0.348 122.479 122.820 0.013 0.000 2.125 199 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 199 A C 1.498 179.108 177.584 0.042 0.000 1.156 199 A CA 1.829 53.882 52.037 0.027 0.000 0.671 199 A CB -0.162 18.844 19.000 0.010 0.000 0.794 199 A HN 0.624 nan 8.150 nan 0.000 0.459 200 D N -2.105 118.315 120.400 0.034 0.000 2.363 200 D HA -0.017 4.622 4.640 -0.001 0.000 0.220 200 D C 1.456 177.772 176.300 0.027 0.000 0.994 200 D CA 0.544 54.555 54.000 0.017 0.000 0.890 200 D CB -0.245 40.553 40.800 -0.004 0.000 0.906 200 D HN 0.684 nan 8.370 nan 0.000 0.530 201 H N 1.134 120.188 119.070 -0.027 0.000 2.538 201 H HA -0.183 4.372 4.556 -0.001 0.000 0.294 201 H C 1.778 177.099 175.328 -0.011 0.000 1.083 201 H CA 1.569 57.605 56.048 -0.021 0.000 1.233 201 H CB 0.214 29.962 29.762 -0.023 0.000 1.360 201 H HN 0.226 nan 8.280 nan 0.000 0.571 202 K N -0.509 119.837 120.400 -0.089 0.000 2.029 202 K HA -0.087 4.233 4.320 -0.001 0.000 0.205 202 K C 1.812 178.331 176.600 -0.134 0.000 1.042 202 K CA 0.949 57.158 56.287 -0.130 0.000 0.949 202 K CB -0.146 32.332 32.500 -0.036 0.000 0.740 202 K HN 0.128 nan 8.250 nan 0.000 0.442 203 N N 2.652 121.306 118.700 -0.077 0.000 2.089 203 N HA -0.198 4.542 4.740 -0.001 0.000 0.198 203 N C 1.247 176.717 175.510 -0.067 0.000 1.017 203 N CA 1.524 54.539 53.050 -0.058 0.000 0.880 203 N CB -1.118 37.349 38.487 -0.033 0.000 1.042 203 N HN 0.564 nan 8.380 nan 0.000 0.446 204 I N -0.895 119.622 120.570 -0.088 0.000 3.156 204 I HA -0.123 4.046 4.170 -0.001 0.000 0.327 204 I C -0.330 175.748 176.117 -0.064 0.000 1.194 204 I CA 0.227 61.486 61.300 -0.069 0.000 1.473 204 I CB 0.164 38.106 38.000 -0.095 0.000 1.294 204 I HN -0.286 nan 8.210 nan 0.000 0.548 205 V N 7.524 127.418 119.914 -0.033 0.000 2.320 205 V HA 0.186 4.305 4.120 -0.001 0.000 0.268 205 V C 1.013 177.080 176.094 -0.045 0.000 1.021 205 V CA -0.552 61.725 62.300 -0.039 0.000 0.813 205 V CB 0.770 32.583 31.823 -0.017 0.000 1.054 205 V HN 0.903 nan 8.190 nan 0.000 0.444 206 L N 2.930 124.117 121.223 -0.061 0.000 2.107 206 L HA -0.337 4.003 4.340 -0.001 0.000 0.240 206 L C 2.195 178.992 176.870 -0.122 0.000 1.115 206 L CA 2.604 57.391 54.840 -0.089 0.000 0.840 206 L CB -0.791 41.204 42.059 -0.107 0.000 0.935 206 L HN 0.866 nan 8.230 nan 0.000 0.449 207 G N -0.826 107.911 108.800 -0.105 0.000 2.345 207 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.218 207 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.218 207 G C 0.273 175.104 174.900 -0.115 0.000 1.058 207 G CA 0.370 45.417 45.100 -0.087 0.000 0.632 207 G HN 0.548 nan 8.290 nan 0.000 0.508 208 K N -0.409 119.872 120.400 -0.199 0.000 2.409 208 K HA 0.888 5.207 4.320 -0.001 0.000 0.252 208 K C 1.231 177.695 176.600 -0.227 0.000 1.036 208 K CA -0.235 55.928 56.287 -0.206 0.000 0.871 208 K CB 1.539 33.884 32.500 -0.258 0.000 1.374 208 K HN 0.621 nan 8.250 nan 0.000 0.459 209 A N 0.976 123.682 122.820 -0.191 0.000 1.929 209 A HA 0.082 4.401 4.320 -0.001 0.000 0.216 209 A C 1.220 178.655 177.584 -0.249 0.000 1.176 209 A CA 1.500 53.434 52.037 -0.171 0.000 0.628 209 A CB -1.079 17.852 19.000 -0.115 0.000 0.816 209 A HN 0.771 nan 8.150 nan 0.000 0.444 210 G N -3.181 105.415 108.800 -0.340 0.000 2.611 210 G HA2 0.350 4.310 3.960 -0.001 0.000 0.273 210 G HA3 0.350 4.310 3.960 -0.001 0.000 0.273 210 G C 0.608 174.972 174.900 -0.892 0.000 1.305 210 G CA 0.577 45.348 45.100 -0.549 0.000 1.010 210 G HN 0.661 nan 8.290 nan 0.000 0.509 211 R N -2.343 117.177 120.500 -1.633 0.000 1.354 211 R HA -0.245 4.094 4.340 -0.001 0.000 0.055 211 R C 2.140 178.209 176.300 -0.385 0.000 0.949 211 R CA 2.475 57.874 56.100 -1.169 0.000 1.971 211 R CB -1.792 28.013 30.300 -0.826 0.000 0.284 211 R HN 0.545 nan 8.270 nan 0.000 0.723 212 S N -0.296 115.218 115.700 -0.309 0.000 2.453 212 S HA 0.056 4.525 4.470 -0.001 0.000 0.231 212 S C 1.420 175.980 174.600 -0.065 0.000 1.005 212 S CA 1.101 59.226 58.200 -0.126 0.000 0.949 212 S CB -0.071 63.060 63.200 -0.115 0.000 0.774 212 S HN 0.364 nan 8.310 nan 0.000 0.510 213 R N 0.172 120.595 120.500 -0.129 0.000 2.080 213 R HA 0.081 4.420 4.340 -0.001 0.000 0.222 213 R C 1.850 178.247 176.300 0.162 0.000 1.107 213 R CA 0.738 56.838 56.100 -0.000 0.000 0.980 213 R CB -0.999 29.288 30.300 -0.022 0.000 0.879 213 R HN 0.503 nan 8.270 nan 0.000 0.439 214 W N 1.426 122.763 121.300 0.061 0.000 2.359 214 W HA -0.068 4.592 4.660 -0.001 0.000 0.275 214 W C 1.662 178.237 176.519 0.094 0.000 1.217 214 W CA 0.542 57.936 57.345 0.081 0.000 1.196 214 W CB -0.738 28.758 29.460 0.060 0.000 1.129 214 W HN 0.044 nan 8.180 nan 0.000 0.566 215 L N -0.278 121.108 121.223 0.273 0.000 2.592 215 L HA 0.309 4.649 4.340 -0.001 0.000 0.227 215 L C 1.790 178.756 176.870 0.160 0.000 1.127 215 L CA 0.741 55.704 54.840 0.205 0.000 0.884 215 L CB -0.711 41.444 42.059 0.160 0.000 1.065 215 L HN 0.149 nan 8.230 nan 0.000 0.457 216 G N 0.730 109.621 108.800 0.151 0.000 2.159 216 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.227 216 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.227 216 G C 0.189 175.149 174.900 0.101 0.000 0.986 216 G CA -0.535 44.638 45.100 0.123 0.000 0.651 216 G HN 0.343 nan 8.290 nan 0.000 0.523 217 R N 0.962 121.512 120.500 0.083 0.000 2.215 217 R HA 0.463 4.802 4.340 -0.001 0.000 0.336 217 R C 0.510 176.843 176.300 0.055 0.000 0.996 217 R CA -0.719 55.422 56.100 0.068 0.000 0.847 217 R CB 0.963 31.289 30.300 0.043 0.000 1.127 217 R HN 0.125 nan 8.270 nan 0.000 0.465 218 R N 3.481 124.037 120.500 0.094 0.000 2.539 218 R HA 0.193 4.533 4.340 -0.001 0.000 0.275 218 R C -1.938 174.380 176.300 0.029 0.000 1.077 218 R CA -1.687 54.471 56.100 0.096 0.000 1.097 218 R CB 0.522 30.925 30.300 0.172 0.000 1.018 218 R HN 0.428 nan 8.270 nan 0.000 0.483 219 P HA -0.149 nan 4.420 nan 0.000 0.264 219 P C -0.936 176.171 177.300 -0.321 0.000 1.173 219 P CA 0.809 63.850 63.100 -0.098 0.000 0.761 219 P CB 0.378 32.053 31.700 -0.042 0.000 0.794 220 H N 1.524 120.252 119.070 -0.570 0.000 2.638 220 H HA 0.375 4.930 4.556 -0.001 0.000 0.303 220 H C -0.584 174.400 175.328 -0.573 0.000 1.034 220 H CA -1.095 54.331 56.048 -1.038 0.000 1.225 220 H CB 1.074 30.397 29.762 -0.731 0.000 1.394 220 H HN 0.171 nan 8.280 nan 0.000 0.477 221 V N 7.413 127.198 119.914 -0.215 0.000 2.408 221 V HA 0.211 4.330 4.120 -0.001 0.000 0.267 221 V C 0.114 176.132 176.094 -0.127 0.000 1.047 221 V CA -0.452 61.793 62.300 -0.092 0.000 0.937 221 V CB 0.140 31.967 31.823 0.007 0.000 0.999 221 V HN 0.856 nan 8.190 nan 0.000 0.472 222 R N 4.850 125.228 120.500 -0.203 0.000 2.566 222 R HA 0.015 4.354 4.340 -0.001 0.000 0.273 222 R C 1.606 177.758 176.300 -0.246 0.000 0.981 222 R CA 0.661 56.625 56.100 -0.226 0.000 1.091 222 R CB 0.199 30.407 30.300 -0.153 0.000 0.924 222 R HN 0.943 nan 8.270 nan 0.000 0.411 223 G N 2.215 110.766 108.800 -0.415 0.000 2.440 223 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.218 223 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.218 223 G C 1.073 175.805 174.900 -0.280 0.000 1.154 223 G CA 0.730 45.317 45.100 -0.854 0.000 0.767 223 G HN 0.705 nan 8.290 nan 0.000 0.552 224 A N 0.255 123.060 122.820 -0.025 0.000 2.215 224 A HA 0.544 4.863 4.320 -0.001 0.000 0.208 224 A C 1.826 179.414 177.584 0.007 0.000 1.296 224 A CA 1.382 53.466 52.037 0.079 0.000 0.918 224 A CB -0.466 18.597 19.000 0.105 0.000 0.806 224 A HN 0.858 nan 8.150 nan 0.000 0.490 225 A N -1.380 121.417 122.820 -0.038 0.000 2.551 225 A HA 0.575 4.895 4.320 -0.001 0.000 0.252 225 A C 0.766 178.332 177.584 -0.029 0.000 1.199 225 A CA -0.173 51.844 52.037 -0.034 0.000 0.972 225 A CB 0.086 19.055 19.000 -0.052 0.000 1.153 225 A HN 0.474 nan 8.150 nan 0.000 0.559 226 M N -0.282 119.301 119.600 -0.029 0.000 2.634 226 M HA 0.393 4.872 4.480 -0.001 0.000 0.251 226 M C -0.610 175.698 176.300 0.013 0.000 1.092 226 M CA -0.721 54.568 55.300 -0.017 0.000 1.015 226 M CB 0.573 33.148 32.600 -0.042 0.000 1.427 226 M HN 0.257 nan 8.290 nan 0.000 0.580 227 N N -0.791 117.918 118.700 0.015 0.000 2.381 227 N HA 0.383 5.122 4.740 -0.001 0.000 0.294 227 N C -2.433 173.090 175.510 0.022 0.000 1.216 227 N CA -1.446 51.615 53.050 0.018 0.000 0.803 227 N CB 0.317 38.808 38.487 0.006 0.000 1.372 227 N HN 0.150 nan 8.380 nan 0.000 0.500 228 P HA -0.205 nan 4.420 nan 0.000 0.217 228 P C 0.910 178.204 177.300 -0.009 0.000 1.148 228 P CA 0.967 64.068 63.100 0.001 0.000 0.834 228 P CB 0.207 31.905 31.700 -0.003 0.000 0.783 229 V N -0.198 119.712 119.914 -0.005 0.000 2.490 229 V HA -0.205 3.914 4.120 -0.001 0.000 0.250 229 V C 1.814 177.899 176.094 -0.015 0.000 1.061 229 V CA 2.020 64.314 62.300 -0.010 0.000 1.064 229 V CB -0.989 30.830 31.823 -0.006 0.000 0.670 229 V HN 0.178 nan 8.190 nan 0.000 0.461 230 D N -1.807 118.589 120.400 -0.006 0.000 2.277 230 D HA 0.079 4.718 4.640 -0.001 0.000 0.209 230 D C 0.676 176.985 176.300 0.016 0.000 0.970 230 D CA 0.737 54.731 54.000 -0.009 0.000 0.874 230 D CB 0.433 41.228 40.800 -0.008 0.000 0.982 230 D HN 0.555 nan 8.370 nan 0.000 0.504 231 H N -1.291 117.700 119.070 -0.133 0.000 3.093 231 H HA 0.066 4.622 4.556 -0.001 0.000 0.312 231 H C -2.473 172.770 175.328 -0.143 0.000 1.213 231 H CA -0.838 55.091 56.048 -0.198 0.000 1.366 231 H CB 1.557 31.174 29.762 -0.241 0.000 1.998 231 H HN -0.352 nan 8.280 nan 0.000 0.522 232 P HA -0.237 nan 4.420 nan 0.000 0.216 232 P C 1.098 178.369 177.300 -0.049 0.000 1.151 232 P CA 2.567 65.458 63.100 -0.349 0.000 0.953 232 P CB -0.176 31.241 31.700 -0.472 0.000 0.789 233 H N -1.334 117.618 119.070 -0.197 0.000 2.422 233 H HA 0.005 4.560 4.556 -0.001 0.000 0.298 233 H C 1.355 176.733 175.328 0.082 0.000 1.098 233 H CA -0.125 55.946 56.048 0.038 0.000 1.315 233 H CB -0.800 29.060 29.762 0.163 0.000 1.382 233 H HN 0.199 nan 8.280 nan 0.000 0.523 234 G N 0.426 109.397 108.800 0.284 0.000 2.568 234 G HA2 0.283 4.242 3.960 -0.001 0.000 0.231 234 G HA3 0.283 4.242 3.960 -0.001 0.000 0.231 234 G C 0.550 175.492 174.900 0.069 0.000 1.261 234 G CA 0.360 45.542 45.100 0.137 0.000 0.855 234 G HN 0.666 nan 8.290 nan 0.000 0.576 235 G N -0.767 108.056 108.800 0.039 0.000 2.466 235 G HA2 0.581 4.540 3.960 -0.001 0.000 0.316 235 G HA3 0.581 4.540 3.960 -0.001 0.000 0.316 235 G C 0.464 175.371 174.900 0.012 0.000 1.270 235 G CA 0.475 45.586 45.100 0.020 0.000 0.982 235 G HN 2.965 nan 8.290 nan 0.000 0.506 236 G N -1.209 107.593 108.800 0.003 0.000 2.767 236 G HA2 0.338 4.298 3.960 -0.001 0.000 0.686 236 G HA3 0.338 4.298 3.960 -0.001 0.000 0.686 236 G C -0.431 174.467 174.900 -0.004 0.000 1.213 236 G CA 0.472 45.570 45.100 -0.003 0.000 0.803 236 G HN 1.122 nan 8.290 nan 0.000 0.603 237 E N 1.045 121.242 120.200 -0.006 0.000 2.052 237 E HA 0.483 4.832 4.350 -0.001 0.000 0.283 237 E C 1.119 177.714 176.600 -0.008 0.000 1.071 237 E CA 0.834 57.230 56.400 -0.006 0.000 0.851 237 E CB 0.788 30.485 29.700 -0.006 0.000 1.066 237 E HN 2.149 nan 8.360 nan 0.000 0.396 238 G N 4.385 113.180 108.800 -0.008 0.000 2.140 238 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.211 238 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.211 238 G C 0.211 175.104 174.900 -0.012 0.000 1.013 238 G CA 0.304 45.399 45.100 -0.010 0.000 0.705 238 G HN 0.761 nan 8.290 nan 0.000 0.508 239 R N -2.257 118.237 120.500 -0.011 0.000 3.229 239 R HA 0.272 4.612 4.340 -0.001 0.000 0.558 239 R C -0.295 175.995 176.300 -0.016 0.000 0.879 239 R CA 1.511 57.604 56.100 -0.013 0.000 1.671 239 R CB -0.988 29.303 30.300 -0.015 0.000 2.047 239 R HN 2.216 nan 8.270 nan 0.000 0.564 240 A N 1.958 124.766 122.820 -0.020 0.000 2.511 240 A HA 0.769 5.089 4.320 -0.001 0.000 0.293 240 A C -2.642 174.917 177.584 -0.042 0.000 1.098 240 A CA -0.624 51.397 52.037 -0.028 0.000 0.643 240 A CB 0.593 19.577 19.000 -0.027 0.000 1.302 240 A HN 0.860 nan 8.150 nan 0.000 0.446 241 P HA 0.391 nan 4.420 nan 0.000 0.274 241 P C 0.269 177.501 177.300 -0.114 0.000 1.260 241 P CA -0.329 62.727 63.100 -0.073 0.000 0.793 241 P CB 0.445 32.108 31.700 -0.062 0.000 1.048 242 R N 0.128 120.519 120.500 -0.182 0.000 2.147 242 R HA 0.063 4.402 4.340 -0.001 0.000 0.225 242 R C 1.684 177.855 176.300 -0.215 0.000 1.120 242 R CA 2.341 58.239 56.100 -0.337 0.000 0.891 242 R CB -1.386 28.626 30.300 -0.479 0.000 0.822 242 R HN 0.879 nan 8.270 nan 0.000 0.433 243 G N -1.784 106.923 108.800 -0.155 0.000 2.276 243 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.177 243 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.177 243 G C -0.820 174.033 174.900 -0.078 0.000 1.017 243 G CA -0.276 44.770 45.100 -0.091 0.000 0.750 243 G HN 0.411 nan 8.290 nan 0.000 0.506 244 R N -0.591 119.850 120.500 -0.098 0.000 1.200 244 R HA -0.096 4.243 4.340 -0.001 0.000 0.419 244 R C -3.385 172.893 176.300 -0.037 0.000 1.345 244 R CA 1.137 57.201 56.100 -0.059 0.000 1.193 244 R CB -0.927 29.352 30.300 -0.034 0.000 3.456 244 R HN 0.278 nan 8.270 nan 0.000 0.497 245 P HA 0.378 nan 4.420 nan 0.000 0.313 245 P C -2.598 174.731 177.300 0.049 0.000 1.615 245 P CA -1.527 61.576 63.100 0.005 0.000 1.256 245 P CB 1.863 33.579 31.700 0.026 0.000 1.279 246 P HA -0.043 nan 4.420 nan 0.000 0.250 246 P C -0.520 176.910 177.300 0.218 0.000 1.095 246 P CA 1.407 64.603 63.100 0.161 0.000 0.774 246 P CB -0.149 31.618 31.700 0.111 0.000 0.678 247 A N 3.058 126.090 122.820 0.352 0.000 2.468 247 A HA 0.856 5.176 4.320 -0.001 0.000 0.270 247 A C 0.222 177.594 177.584 -0.353 0.000 1.217 247 A CA 0.178 52.184 52.037 -0.051 0.000 0.908 247 A CB 1.205 20.137 19.000 -0.115 0.000 1.423 247 A HN 0.460 nan 8.150 nan 0.000 0.459 248 S N -1.639 113.715 115.700 -0.578 0.000 2.806 248 S HA 0.666 5.135 4.470 -0.001 0.000 0.315 248 S C -2.519 171.643 174.600 -0.729 0.000 1.127 248 S CA -1.093 56.711 58.200 -0.659 0.000 0.918 248 S CB 1.201 63.701 63.200 -1.167 0.000 1.240 248 S HN 0.231 nan 8.310 nan 0.000 0.552 249 P HA 0.060 nan 4.420 nan 0.000 0.221 249 P C 0.764 177.491 177.300 -0.955 0.000 1.150 249 P CA 0.881 63.491 63.100 -0.817 0.000 0.800 249 P CB 0.008 31.050 31.700 -1.096 0.000 0.787 250 W N -1.319 119.791 121.300 -0.317 0.000 2.863 250 W HA 0.296 4.955 4.660 -0.001 0.000 0.258 250 W C 1.472 177.847 176.519 -0.240 0.000 1.298 250 W CA 1.179 58.404 57.345 -0.200 0.000 1.451 250 W CB -0.654 28.784 29.460 -0.036 0.000 1.107 250 W HN 0.147 nan 8.180 nan 0.000 0.641 251 G N -0.412 108.193 108.800 -0.325 0.000 2.541 251 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.201 251 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.201 251 G C 0.116 174.938 174.900 -0.131 0.000 1.026 251 G CA -0.266 44.716 45.100 -0.197 0.000 0.687 251 G HN 0.132 nan 8.290 nan 0.000 0.492 252 W N 2.953 124.323 121.300 0.116 0.000 2.193 252 W HA 0.566 5.225 4.660 -0.001 0.000 0.338 252 W C 0.238 176.808 176.519 0.085 0.000 1.310 252 W CA -0.459 56.942 57.345 0.093 0.000 1.243 252 W CB -0.094 29.427 29.460 0.101 0.000 1.165 252 W HN 0.328 nan 8.180 nan 0.000 0.566 253 Q N 1.728 121.738 119.800 0.350 0.000 2.283 253 Q HA -0.074 4.265 4.340 -0.001 0.000 0.301 253 Q C 1.087 177.324 176.000 0.396 0.000 1.063 253 Q CA 0.739 56.696 55.803 0.257 0.000 0.952 253 Q CB 0.770 29.620 28.738 0.186 0.000 1.166 253 Q HN 0.601 nan 8.270 nan 0.000 0.381 254 T N 1.819 116.533 114.554 0.266 0.000 3.037 254 T HA 0.043 4.392 4.350 -0.001 0.000 0.251 254 T C 0.193 175.029 174.700 0.228 0.000 1.079 254 T CA 0.365 62.657 62.100 0.318 0.000 1.067 254 T CB 0.381 69.360 68.868 0.184 0.000 0.948 254 T HN 0.314 nan 8.240 nan 0.000 0.496 255 K N 1.102 121.600 120.400 0.163 0.000 2.356 255 K HA 0.518 4.838 4.320 -0.001 0.000 0.243 255 K C 0.548 177.207 176.600 0.098 0.000 1.072 255 K CA -0.015 56.342 56.287 0.117 0.000 1.014 255 K CB 0.864 33.417 32.500 0.088 0.000 1.523 255 K HN 0.322 nan 8.250 nan 0.000 0.455 256 G N 2.145 111.003 108.800 0.097 0.000 2.793 256 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.197 256 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.197 256 G C -0.206 174.736 174.900 0.070 0.000 2.112 256 G CA -0.845 44.298 45.100 0.073 0.000 1.556 256 G HN 0.451 nan 8.290 nan 0.000 0.534 257 L N 2.696 123.971 121.223 0.087 0.000 2.848 257 L HA 0.053 4.392 4.340 -0.001 0.000 0.286 257 L C 0.708 177.599 176.870 0.034 0.000 1.150 257 L CA 0.443 55.326 54.840 0.072 0.000 0.958 257 L CB 0.037 42.166 42.059 0.116 0.000 1.322 257 L HN 0.342 nan 8.230 nan 0.000 0.469 258 K N 3.127 123.533 120.400 0.010 0.000 2.355 258 K HA 0.030 4.350 4.320 -0.001 0.000 0.270 258 K C 0.677 177.246 176.600 -0.052 0.000 1.003 258 K CA -0.022 56.256 56.287 -0.016 0.000 0.957 258 K CB 1.104 33.596 32.500 -0.012 0.000 0.939 258 K HN 0.558 nan 8.250 nan 0.000 0.482 259 T N 1.399 115.904 114.554 -0.082 0.000 2.975 259 T HA 0.024 4.373 4.350 -0.001 0.000 0.261 259 T C -0.063 174.569 174.700 -0.113 0.000 0.984 259 T CA -0.184 61.834 62.100 -0.137 0.000 0.911 259 T CB 0.267 69.001 68.868 -0.225 0.000 1.127 259 T HN 0.617 nan 8.240 nan 0.000 0.514 260 R N 2.039 122.493 120.500 -0.076 0.000 2.590 260 R HA 0.273 4.612 4.340 -0.001 0.000 0.274 260 R C 0.026 176.293 176.300 -0.055 0.000 1.061 260 R CA -0.232 55.831 56.100 -0.062 0.000 1.081 260 R CB 0.219 30.495 30.300 -0.041 0.000 0.984 260 R HN -0.021 nan 8.270 nan 0.000 0.448 261 K N 2.804 123.173 120.400 -0.051 0.000 2.447 261 K HA -0.054 4.265 4.320 -0.001 0.000 0.281 261 K C 0.459 177.040 176.600 -0.032 0.000 1.031 261 K CA 0.101 56.362 56.287 -0.042 0.000 1.019 261 K CB 0.517 32.995 32.500 -0.037 0.000 0.918 261 K HN 0.683 nan 8.250 nan 0.000 0.476 262 R N 2.948 123.430 120.500 -0.030 0.000 2.113 262 R HA -0.151 4.189 4.340 -0.001 0.000 0.231 262 R C 1.275 177.560 176.300 -0.024 0.000 1.129 262 R CA 1.862 57.947 56.100 -0.025 0.000 0.915 262 R CB -0.155 30.131 30.300 -0.023 0.000 0.837 262 R HN 0.592 nan 8.270 nan 0.000 0.430 263 R N 1.516 122.002 120.500 -0.022 0.000 2.535 263 R HA 0.045 4.385 4.340 -0.001 0.000 0.233 263 R C 0.111 176.402 176.300 -0.016 0.000 1.202 263 R CA 0.044 56.131 56.100 -0.021 0.000 1.205 263 R CB -0.084 30.205 30.300 -0.019 0.000 1.153 263 R HN 0.095 nan 8.270 nan 0.000 0.512 264 K N 2.529 122.920 120.400 -0.014 0.000 2.412 264 K HA 0.040 4.359 4.320 -0.001 0.000 0.284 264 K C -1.347 175.258 176.600 0.008 0.000 1.046 264 K CA -1.445 54.841 56.287 -0.003 0.000 0.999 264 K CB 0.840 33.338 32.500 -0.003 0.000 0.941 264 K HN -0.075 nan 8.250 nan 0.000 0.474 265 P HA -0.211 nan 4.420 nan 0.000 0.221 265 P C 1.129 178.484 177.300 0.093 0.000 1.145 265 P CA 1.196 64.319 63.100 0.037 0.000 0.795 265 P CB 0.118 31.853 31.700 0.058 0.000 0.775 266 S N -0.988 114.775 115.700 0.105 0.000 2.423 266 S HA -0.138 4.332 4.470 -0.001 0.000 0.238 266 S C 1.497 176.208 174.600 0.184 0.000 1.028 266 S CA 1.091 59.389 58.200 0.163 0.000 1.000 266 S CB -1.239 62.008 63.200 0.078 0.000 0.797 266 S HN 0.142 nan 8.310 nan 0.000 0.487 267 S N 1.019 116.753 115.700 0.057 0.000 2.534 267 S HA 0.311 4.781 4.470 -0.001 0.000 0.241 267 S C 1.069 175.588 174.600 -0.136 0.000 1.334 267 S CA 0.054 58.247 58.200 -0.011 0.000 0.978 267 S CB -0.227 62.946 63.200 -0.044 0.000 0.925 267 S HN 0.609 nan 8.310 nan 0.000 0.522 268 R N -1.515 118.843 120.500 -0.237 0.000 3.995 268 R HA -0.217 4.122 4.340 -0.001 0.000 0.445 268 R C 0.554 176.454 176.300 -0.666 0.000 0.997 268 R CA 1.850 57.661 56.100 -0.481 0.000 1.513 268 R CB -1.528 28.342 30.300 -0.717 0.000 2.145 268 R HN 0.523 nan 8.270 nan 0.000 0.533 269 F N -0.686 119.184 119.950 -0.132 0.000 2.789 269 F HA 0.146 4.673 4.527 -0.001 0.000 0.320 269 F C 2.159 177.882 175.800 -0.128 0.000 1.079 269 F CA 0.048 57.938 58.000 -0.184 0.000 1.205 269 F CB 0.003 38.876 39.000 -0.212 0.000 1.046 269 F HN -0.091 nan 8.300 nan 0.000 0.586 270 I N -0.678 119.931 120.570 0.065 0.000 2.087 270 I HA -0.146 4.023 4.170 -0.001 0.000 0.231 270 I C 1.876 177.999 176.117 0.010 0.000 1.058 270 I CA 1.298 62.618 61.300 0.033 0.000 1.328 270 I CB -0.888 37.122 38.000 0.017 0.000 1.079 270 I HN 0.234 nan 8.210 nan 0.000 0.397 271 I N -0.724 119.840 120.570 -0.010 0.000 4.238 271 I HA -0.190 3.979 4.170 -0.001 0.000 0.218 271 I C 0.534 176.646 176.117 -0.008 0.000 0.441 271 I CA 0.920 62.213 61.300 -0.012 0.000 1.309 271 I CB -1.610 36.390 38.000 -0.001 0.000 3.699 271 I HN 0.674 nan 8.210 nan 0.000 1.109 272 A N 1.749 124.569 122.820 -0.001 0.000 2.594 272 A HA 0.749 5.068 4.320 -0.001 0.000 0.295 272 A C 0.013 177.598 177.584 0.003 0.000 1.071 272 A CA -0.356 51.681 52.037 0.000 0.000 0.685 272 A CB 1.700 20.702 19.000 0.003 0.000 1.285 272 A HN 0.329 nan 8.150 nan 0.000 0.405 273 R N 0.282 120.783 120.500 0.002 0.000 2.705 273 R HA 0.744 5.083 4.340 -0.001 0.000 0.246 273 R C -0.716 175.588 176.300 0.006 0.000 1.142 273 R CA -0.922 55.181 56.100 0.004 0.000 1.114 273 R CB 0.398 30.699 30.300 0.001 0.000 1.256 273 R HN 0.627 nan 8.270 nan 0.000 0.536 274 R N -0.055 120.450 120.500 0.008 0.000 2.698 274 R HA 0.376 4.716 4.340 -0.001 0.000 0.266 274 R C 0.091 176.397 176.300 0.010 0.000 1.026 274 R CA 0.680 56.786 56.100 0.010 0.000 1.102 274 R CB -0.019 30.288 30.300 0.012 0.000 0.978 274 R HN 0.878 nan 8.270 nan 0.000 0.436 275 K N 0.000 120.406 120.400 0.010 0.000 2.780 275 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 275 K CA 0.000 nan 56.287 nan 0.000 0.838 275 K CB 0.000 nan 32.500 nan 0.000 1.064 275 K HN 0.000 nan 8.250 nan 0.000 0.543