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 2tmn_1_E DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.102 176.117 -0.024 0.000 1.063 1 I CA 0.000 61.232 61.300 -0.114 0.000 1.566 1 I CB 0.000 37.767 38.000 -0.388 0.000 1.214 2 T N 4.628 119.164 114.554 -0.029 0.000 2.749 2 T HA 0.819 5.169 4.350 -0.000 0.000 0.287 2 T C 0.133 174.835 174.700 0.003 0.000 0.970 2 T CA -0.154 61.947 62.100 0.002 0.000 0.980 2 T CB 1.369 70.236 68.868 -0.002 0.000 0.924 2 T HN 0.895 nan 8.240 nan 0.000 0.456 3 G N 1.312 110.129 108.800 0.029 0.000 2.500 3 G HA2 0.504 4.464 3.960 -0.000 0.000 0.299 3 G HA3 0.504 4.464 3.960 -0.000 0.000 0.299 3 G C -1.101 173.845 174.900 0.076 0.000 1.242 3 G CA -0.535 44.585 45.100 0.033 0.000 0.859 3 G HN 0.588 nan 8.290 nan 0.000 0.481 4 T N 0.758 115.386 114.554 0.124 0.000 2.767 4 T HA 0.553 4.902 4.350 -0.000 0.000 0.288 4 T C 0.412 175.214 174.700 0.170 0.000 0.963 4 T CA -0.085 62.106 62.100 0.151 0.000 1.019 4 T CB 0.286 69.268 68.868 0.191 0.000 0.923 4 T HN 0.543 nan 8.240 nan 0.000 0.468 5 S N 3.866 119.637 115.700 0.119 0.000 2.549 5 S HA 0.465 4.935 4.470 -0.000 0.000 0.283 5 S C 0.629 175.305 174.600 0.126 0.000 1.320 5 S CA -0.514 57.752 58.200 0.111 0.000 1.058 5 S CB 0.527 63.765 63.200 0.063 0.000 0.882 5 S HN 0.969 nan 8.310 nan 0.000 0.498 6 T N -1.140 113.502 114.554 0.146 0.000 2.647 6 T HA 0.684 5.034 4.350 -0.000 0.000 0.295 6 T C -1.059 173.705 174.700 0.106 0.000 1.126 6 T CA -0.794 61.385 62.100 0.131 0.000 1.040 6 T CB 0.820 69.795 68.868 0.179 0.000 1.472 6 T HN 0.292 nan 8.240 nan 0.000 0.500 7 V N 0.600 120.558 119.914 0.075 0.000 2.577 7 V HA 0.772 4.892 4.120 -0.000 0.000 0.303 7 V C 0.684 176.802 176.094 0.039 0.000 1.042 7 V CA -0.279 62.054 62.300 0.055 0.000 0.872 7 V CB 1.272 33.116 31.823 0.036 0.000 0.998 7 V HN 1.335 nan 8.190 nan 0.000 0.423 8 G N 2.191 111.026 108.800 0.059 0.000 2.552 8 G HA2 0.717 4.677 3.960 -0.000 0.000 0.318 8 G HA3 0.717 4.677 3.960 -0.000 0.000 0.318 8 G C -1.213 173.715 174.900 0.046 0.000 1.240 8 G CA -0.694 44.453 45.100 0.077 0.000 1.002 8 G HN 0.740 nan 8.290 nan 0.000 0.493 9 V N -0.937 119.002 119.914 0.041 0.000 2.876 9 V HA 0.961 5.081 4.120 -0.000 0.000 0.312 9 V C 0.151 176.067 176.094 -0.297 0.000 1.085 9 V CA 0.480 62.740 62.300 -0.066 0.000 0.945 9 V CB 1.815 33.655 31.823 0.028 0.000 1.017 9 V HN 1.488 nan 8.190 nan 0.000 0.428 10 G N 4.167 112.690 108.800 -0.462 0.000 2.663 10 G HA2 0.674 4.634 3.960 -0.000 0.000 0.299 10 G HA3 0.674 4.634 3.960 -0.000 0.000 0.299 10 G C -1.836 172.743 174.900 -0.534 0.000 1.372 10 G CA -1.032 43.621 45.100 -0.745 0.000 0.781 10 G HN 0.827 nan 8.290 nan 0.000 0.491 11 R N -0.763 119.521 120.500 -0.359 0.000 2.534 11 R HA 0.624 4.963 4.340 -0.000 0.000 0.301 11 R C 0.582 176.806 176.300 -0.127 0.000 0.961 11 R CA 0.004 56.052 56.100 -0.087 0.000 0.871 11 R CB 1.609 32.011 30.300 0.170 0.000 1.170 11 R HN 0.842 nan 8.270 nan 0.000 0.446 12 G N 0.812 109.525 108.800 -0.145 0.000 2.543 12 G HA2 0.161 4.121 3.960 -0.000 0.000 0.290 12 G HA3 0.161 4.121 3.960 -0.000 0.000 0.290 12 G C 0.736 175.593 174.900 -0.071 0.000 1.310 12 G CA -0.613 44.387 45.100 -0.166 0.000 1.025 12 G HN 0.436 nan 8.290 nan 0.000 0.502 13 V N -0.218 119.660 119.914 -0.059 0.000 2.380 13 V HA -0.155 3.965 4.120 -0.000 0.000 0.251 13 V C 2.758 178.864 176.094 0.020 0.000 1.063 13 V CA 1.398 63.696 62.300 -0.004 0.000 1.055 13 V CB -0.539 31.287 31.823 0.006 0.000 0.657 13 V HN 0.397 nan 8.190 nan 0.000 0.455 14 L N 0.313 121.546 121.223 0.016 0.000 2.552 14 L HA 0.266 4.606 4.340 -0.000 0.000 0.227 14 L C 1.822 178.702 176.870 0.017 0.000 1.146 14 L CA 1.493 56.346 54.840 0.023 0.000 0.858 14 L CB -0.702 41.375 42.059 0.030 0.000 0.969 14 L HN 0.497 nan 8.230 nan 0.000 0.451 15 G N -0.946 107.862 108.800 0.014 0.000 2.157 15 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.239 15 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.239 15 G C -0.093 174.820 174.900 0.022 0.000 0.982 15 G CA 0.214 45.331 45.100 0.028 0.000 0.650 15 G HN 0.467 nan 8.290 nan 0.000 0.527 16 D N 0.339 120.733 120.400 -0.010 0.000 2.304 16 D HA 0.415 5.055 4.640 -0.000 0.000 0.250 16 D C 0.235 176.502 176.300 -0.056 0.000 1.107 16 D CA -0.338 53.641 54.000 -0.034 0.000 0.885 16 D CB 1.165 41.928 40.800 -0.063 0.000 1.192 16 D HN 0.422 nan 8.370 nan 0.000 0.436 17 Q N 1.210 120.995 119.800 -0.025 0.000 2.267 17 Q HA 0.279 4.618 4.340 -0.000 0.000 0.255 17 Q C -0.579 175.352 176.000 -0.115 0.000 0.923 17 Q CA -0.530 55.266 55.803 -0.013 0.000 0.925 17 Q CB 0.711 29.504 28.738 0.092 0.000 1.195 17 Q HN 0.561 nan 8.270 nan 0.000 0.417 18 K N 2.025 122.313 120.400 -0.186 0.000 2.536 18 K HA 0.484 4.804 4.320 -0.000 0.000 0.269 18 K C -1.120 175.387 176.600 -0.155 0.000 0.965 18 K CA -1.092 55.042 56.287 -0.254 0.000 0.860 18 K CB 1.039 33.162 32.500 -0.629 0.000 1.423 18 K HN 0.373 nan 8.250 nan 0.000 0.438 19 N N 1.635 120.307 118.700 -0.048 0.000 2.473 19 N HA 0.470 5.210 4.740 -0.000 0.000 0.291 19 N C -0.335 175.209 175.510 0.057 0.000 1.083 19 N CA -0.477 52.578 53.050 0.008 0.000 0.951 19 N CB 1.183 39.697 38.487 0.045 0.000 1.164 19 N HN 0.585 nan 8.380 nan 0.000 0.480 20 I N -1.552 119.026 120.570 0.012 0.000 2.785 20 I HA 0.492 4.662 4.170 -0.000 0.000 0.302 20 I C -0.582 175.560 176.117 0.042 0.000 1.069 20 I CA -1.088 60.237 61.300 0.043 0.000 1.045 20 I CB 1.966 39.950 38.000 -0.028 0.000 1.236 20 I HN 0.150 nan 8.210 nan 0.000 0.429 21 N N 2.702 121.435 118.700 0.055 0.000 2.430 21 N HA 0.419 5.159 4.740 -0.000 0.000 0.265 21 N C -0.311 175.287 175.510 0.146 0.000 1.100 21 N CA -0.048 53.038 53.050 0.059 0.000 0.961 21 N CB 1.193 39.666 38.487 -0.023 0.000 1.075 21 N HN 0.799 nan 8.380 nan 0.000 0.478 22 T N -1.290 113.341 114.554 0.129 0.000 2.858 22 T HA 0.601 4.951 4.350 -0.000 0.000 0.285 22 T C -0.365 174.463 174.700 0.215 0.000 1.052 22 T CA -0.782 61.422 62.100 0.172 0.000 1.009 22 T CB 1.729 70.746 68.868 0.247 0.000 1.241 22 T HN 0.152 nan 8.240 nan 0.000 0.542 23 T N 1.378 116.105 114.554 0.289 0.000 2.881 23 T HA 0.482 4.832 4.350 -0.000 0.000 0.290 23 T C -1.979 172.952 174.700 0.384 0.000 1.000 23 T CA -0.469 61.804 62.100 0.288 0.000 0.978 23 T CB 0.967 69.966 68.868 0.218 0.000 0.997 23 T HN 0.638 nan 8.240 nan 0.000 0.443 24 Y N 2.217 122.594 120.300 0.129 0.000 2.331 24 Y HA 0.629 5.179 4.550 -0.000 0.000 0.338 24 Y C -0.134 175.758 175.900 -0.014 0.000 0.976 24 Y CA -0.806 57.258 58.100 -0.061 0.000 1.137 24 Y CB 1.379 39.735 38.460 -0.174 0.000 1.172 24 Y HN 0.579 nan 8.280 nan 0.000 0.478 25 S N 5.132 120.540 115.700 -0.486 0.000 2.397 25 S HA 0.314 4.784 4.470 -0.000 0.000 0.190 25 S C 0.220 174.604 174.600 -0.359 0.000 1.100 25 S CA 0.365 58.315 58.200 -0.418 0.000 1.150 25 S CB -0.144 63.014 63.200 -0.070 0.000 1.302 25 S HN 1.274 nan 8.310 nan 0.000 0.417 26 T N 2.772 116.886 114.554 -0.733 0.000 13.029 26 T HA -0.281 4.069 4.350 -0.000 0.000 0.417 26 T C 0.004 174.415 174.700 -0.482 0.000 1.457 26 T CA 1.802 63.619 62.100 -0.472 0.000 2.388 26 T CB -1.914 66.795 68.868 -0.264 0.000 2.799 26 T HN 0.649 nan 8.240 nan 0.000 0.661 27 Y N -0.143 119.991 120.300 -0.276 0.000 2.568 27 Y HA 0.674 5.224 4.550 -0.000 0.000 0.327 27 Y C -0.058 175.615 175.900 -0.378 0.000 1.163 27 Y CA -0.992 56.926 58.100 -0.304 0.000 1.219 27 Y CB 0.974 39.136 38.460 -0.497 0.000 1.308 27 Y HN 0.319 nan 8.280 nan 0.000 0.503 28 Y N 0.736 121.099 120.300 0.104 0.000 2.335 28 Y HA 0.328 4.877 4.550 -0.000 0.000 0.339 28 Y C -1.022 174.880 175.900 0.004 0.000 0.987 28 Y CA -0.737 57.469 58.100 0.177 0.000 1.140 28 Y CB 0.311 38.907 38.460 0.226 0.000 1.173 28 Y HN 0.363 nan 8.280 nan 0.000 0.486 29 Y N 2.281 122.794 120.300 0.356 0.000 2.419 29 Y HA 0.380 4.930 4.550 -0.000 0.000 0.328 29 Y C 0.059 176.029 175.900 0.118 0.000 1.162 29 Y CA -1.167 57.077 58.100 0.241 0.000 1.174 29 Y CB 1.033 39.577 38.460 0.140 0.000 1.228 29 Y HN 0.402 nan 8.280 nan 0.000 0.473 30 L N 3.327 124.638 121.223 0.147 0.000 2.382 30 L HA 0.171 4.511 4.340 -0.000 0.000 0.259 30 L C -0.256 176.483 176.870 -0.218 0.000 1.291 30 L CA 0.323 54.934 54.840 -0.382 0.000 1.176 30 L CB -0.442 41.194 42.059 -0.704 0.000 1.373 30 L HN 0.562 nan 8.230 nan 0.000 0.426 31 Q N 1.791 121.573 119.800 -0.031 0.000 2.275 31 Q HA 0.192 4.532 4.340 -0.000 0.000 0.266 31 Q C -1.442 174.517 176.000 -0.068 0.000 1.002 31 Q CA -0.716 55.017 55.803 -0.118 0.000 0.761 31 Q CB 2.248 30.947 28.738 -0.066 0.000 1.255 31 Q HN 0.266 nan 8.270 nan 0.000 0.446 32 D N 3.103 123.410 120.400 -0.154 0.000 2.412 32 D HA 0.198 4.838 4.640 -0.000 0.000 0.224 32 D C -0.278 175.873 176.300 -0.247 0.000 1.093 32 D CA -0.242 53.664 54.000 -0.157 0.000 0.850 32 D CB 0.880 41.518 40.800 -0.269 0.000 1.046 32 D HN 0.658 nan 8.370 nan 0.000 0.507 33 N N 1.192 119.805 118.700 -0.144 0.000 2.398 33 N HA -0.051 4.689 4.740 -0.000 0.000 0.188 33 N C 1.406 176.848 175.510 -0.113 0.000 1.122 33 N CA 0.555 53.533 53.050 -0.119 0.000 0.866 33 N CB 0.446 38.906 38.487 -0.046 0.000 0.970 33 N HN 0.478 nan 8.380 nan 0.000 0.462 34 T N -1.864 112.609 114.554 -0.135 0.000 3.088 34 T HA 0.127 4.477 4.350 -0.000 0.000 0.259 34 T C 0.663 175.248 174.700 -0.192 0.000 1.122 34 T CA 0.127 62.152 62.100 -0.125 0.000 1.095 34 T CB 0.130 68.939 68.868 -0.100 0.000 0.930 34 T HN -0.001 nan 8.240 nan 0.000 0.508 35 R N 1.016 121.321 120.500 -0.325 0.000 2.388 35 R HA 0.560 4.900 4.340 -0.000 0.000 0.314 35 R C 1.134 177.085 176.300 -0.581 0.000 0.959 35 R CA -0.196 55.532 56.100 -0.620 0.000 0.851 35 R CB 1.358 31.025 30.300 -1.055 0.000 1.168 35 R HN 0.344 nan 8.270 nan 0.000 0.472 36 G N 2.785 111.397 108.800 -0.313 0.000 2.614 36 G HA2 -0.360 3.599 3.960 -0.000 0.000 0.303 36 G HA3 -0.360 3.599 3.960 -0.000 0.000 0.303 36 G C 0.054 174.915 174.900 -0.065 0.000 1.270 36 G CA 0.454 45.506 45.100 -0.080 0.000 0.988 36 G HN 0.649 nan 8.290 nan 0.000 0.551 37 D N 2.958 123.352 120.400 -0.010 0.000 2.325 37 D HA 0.454 5.094 4.640 -0.000 0.000 0.234 37 D C 1.192 177.559 176.300 0.112 0.000 1.122 37 D CA 1.736 55.767 54.000 0.053 0.000 0.850 37 D CB -0.332 40.523 40.800 0.091 0.000 0.921 37 D HN 1.683 nan 8.370 nan 0.000 0.513 38 G N 0.397 109.164 108.800 -0.054 0.000 2.617 38 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.686 38 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.686 38 G C -0.934 173.784 174.900 -0.302 0.000 1.214 38 G CA -1.011 43.921 45.100 -0.279 0.000 0.796 38 G HN 0.131 nan 8.290 nan 0.000 0.654 39 I N 0.596 120.863 120.570 -0.505 0.000 2.406 39 I HA 0.582 4.751 4.170 -0.000 0.000 0.290 39 I C -0.655 175.239 176.117 -0.372 0.000 0.999 39 I CA -0.671 60.477 61.300 -0.253 0.000 1.124 39 I CB 1.569 39.409 38.000 -0.268 0.000 1.289 39 I HN 0.334 nan 8.210 nan 0.000 0.441 40 F N 3.308 123.368 119.950 0.184 0.000 2.477 40 F HA 0.459 4.986 4.527 -0.000 0.000 0.335 40 F C 0.208 176.100 175.800 0.153 0.000 1.130 40 F CA -0.616 57.460 58.000 0.127 0.000 0.948 40 F CB 2.152 41.225 39.000 0.121 0.000 1.154 40 F HN 0.227 nan 8.300 nan 0.000 0.439 41 T N 2.872 117.516 114.554 0.149 0.000 2.807 41 T HA 0.530 4.880 4.350 -0.000 0.000 0.279 41 T C -1.116 173.648 174.700 0.107 0.000 0.993 41 T CA -0.639 61.571 62.100 0.184 0.000 0.970 41 T CB 0.714 69.618 68.868 0.060 0.000 0.950 41 T HN 0.297 nan 8.240 nan 0.000 0.441 42 Y N 0.717 121.195 120.300 0.297 0.000 2.509 42 Y HA 0.457 5.007 4.550 -0.000 0.000 0.341 42 Y C 0.234 176.368 175.900 0.389 0.000 1.038 42 Y CA -1.231 57.059 58.100 0.317 0.000 1.089 42 Y CB 1.327 39.906 38.460 0.198 0.000 1.241 42 Y HN 0.464 nan 8.280 nan 0.000 0.468 43 D N 1.148 121.842 120.400 0.489 0.000 2.347 43 D HA 0.356 4.996 4.640 -0.000 0.000 0.235 43 D C 0.196 176.635 176.300 0.232 0.000 1.149 43 D CA -0.012 54.184 54.000 0.328 0.000 0.850 43 D CB 1.567 42.311 40.800 -0.094 0.000 1.061 43 D HN 0.687 nan 8.370 nan 0.000 0.487 44 A N 4.072 127.039 122.820 0.244 0.000 2.251 44 A HA 0.049 4.369 4.320 -0.000 0.000 0.209 44 A C 0.914 178.549 177.584 0.085 0.000 1.187 44 A CA 0.044 52.183 52.037 0.170 0.000 0.823 44 A CB -0.338 18.799 19.000 0.227 0.000 0.846 44 A HN 0.744 nan 8.150 nan 0.000 0.486 45 K N -2.070 118.344 120.400 0.023 0.000 3.035 45 K HA -0.299 4.021 4.320 -0.000 0.000 0.262 45 K C -0.463 176.052 176.600 -0.142 0.000 1.024 45 K CA 0.931 57.128 56.287 -0.150 0.000 0.748 45 K CB -2.622 29.834 32.500 -0.073 0.000 1.247 45 K HN 0.754 nan 8.250 nan 0.000 0.482 46 Y N -3.177 117.203 120.300 0.134 0.000 4.841 46 Y HA -0.341 4.209 4.550 -0.001 0.000 0.242 46 Y C 0.884 176.762 175.900 -0.036 0.000 1.002 46 Y CA 0.544 58.682 58.100 0.063 0.000 2.011 46 Y CB -1.114 37.383 38.460 0.060 0.000 1.554 46 Y HN 0.281 nan 8.280 nan 0.000 0.618 47 R N 0.293 120.826 120.500 0.055 0.000 2.705 47 R HA 0.533 4.872 4.340 -0.000 0.000 0.246 47 R C 1.212 177.380 176.300 -0.220 0.000 1.142 47 R CA 0.245 56.314 56.100 -0.051 0.000 1.114 47 R CB 0.520 30.813 30.300 -0.012 0.000 1.256 47 R HN 0.178 nan 8.270 nan 0.000 0.536 48 T N -3.773 110.647 114.554 -0.224 0.000 3.044 48 T HA 0.110 4.460 4.350 -0.000 0.000 0.260 48 T C 0.550 175.262 174.700 0.020 0.000 1.019 48 T CA -0.180 61.755 62.100 -0.275 0.000 0.921 48 T CB 0.207 68.912 68.868 -0.272 0.000 1.053 48 T HN 0.249 nan 8.240 nan 0.000 0.533 49 T N 2.894 117.451 114.554 0.006 0.000 2.794 49 T HA 0.586 4.935 4.350 -0.000 0.000 0.296 49 T C -0.478 174.245 174.700 0.037 0.000 0.949 49 T CA -0.275 61.838 62.100 0.022 0.000 1.101 49 T CB 0.195 69.063 68.868 0.000 0.000 0.905 49 T HN 0.301 nan 8.240 nan 0.000 0.516 50 L N 6.362 127.591 121.223 0.011 0.000 2.342 50 L HA 0.454 4.794 4.340 -0.000 0.000 0.271 50 L C -0.928 175.868 176.870 -0.124 0.000 1.008 50 L CA -1.855 52.957 54.840 -0.046 0.000 0.818 50 L CB 2.067 44.087 42.059 -0.064 0.000 1.296 50 L HN 0.502 nan 8.230 nan 0.000 0.427 51 P HA 0.177 nan 4.420 nan 0.000 0.240 51 P C 0.535 177.748 177.300 -0.145 0.000 1.190 51 P CA 0.591 63.484 63.100 -0.346 0.000 0.781 51 P CB 0.908 32.034 31.700 -0.957 0.000 0.931 52 G N -0.084 108.697 108.800 -0.033 0.000 2.451 52 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.208 52 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.208 52 G C -0.912 174.110 174.900 0.202 0.000 1.248 52 G CA -0.399 44.758 45.100 0.094 0.000 0.989 52 G HN 0.213 nan 8.290 nan 0.000 0.559 53 S N -0.185 115.660 115.700 0.241 0.000 2.489 53 S HA 0.595 5.065 4.470 -0.000 0.000 0.291 53 S C 0.207 174.982 174.600 0.293 0.000 1.151 53 S CA -0.405 57.928 58.200 0.221 0.000 1.082 53 S CB 1.553 64.781 63.200 0.046 0.000 1.019 53 S HN 1.137 nan 8.310 nan 0.000 0.492 54 L N 4.374 125.701 121.223 0.172 0.000 2.525 54 L HA 0.122 4.462 4.340 -0.000 0.000 0.278 54 L C -0.099 176.856 176.870 0.142 0.000 1.218 54 L CA 0.131 54.889 54.840 -0.136 0.000 0.878 54 L CB 0.115 42.083 42.059 -0.152 0.000 1.127 54 L HN 0.728 nan 8.230 nan 0.000 0.492 55 W N 6.837 128.131 121.300 -0.010 0.000 2.381 55 W HA 0.428 5.088 4.660 0.001 0.000 0.321 55 W C -0.624 175.954 176.519 0.097 0.000 1.407 55 W CA -0.323 57.061 57.345 0.065 0.000 1.274 55 W CB 0.593 30.062 29.460 0.015 0.000 1.310 55 W HN 0.738 nan 8.180 nan 0.000 0.551 56 A N 5.219 128.008 122.820 -0.052 0.000 2.342 56 A HA 0.489 4.809 4.320 -0.000 0.000 0.323 56 A C -1.458 176.058 177.584 -0.114 0.000 1.125 56 A CA -0.555 51.319 52.037 -0.272 0.000 0.785 56 A CB 1.548 20.142 19.000 -0.677 0.000 1.221 56 A HN 0.618 nan 8.150 nan 0.000 0.463 57 D N 0.909 121.365 120.400 0.092 0.000 2.732 57 D HA 0.605 5.245 4.640 -0.000 0.000 0.229 57 D C 0.722 177.190 176.300 0.281 0.000 1.152 57 D CA 0.160 54.247 54.000 0.145 0.000 0.854 57 D CB 1.977 42.776 40.800 -0.001 0.000 1.590 57 D HN 0.469 nan 8.370 nan 0.000 0.468 58 A N 2.354 125.314 122.820 0.234 0.000 1.968 58 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 58 A C 1.192 178.926 177.584 0.250 0.000 1.169 58 A CA 1.611 53.807 52.037 0.266 0.000 0.638 58 A CB -0.152 18.951 19.000 0.171 0.000 0.812 58 A HN 0.687 nan 8.150 nan 0.000 0.446 59 D N -3.684 116.741 120.400 0.041 0.000 2.503 59 D HA 0.079 4.719 4.640 -0.000 0.000 0.218 59 D C 0.343 176.339 176.300 -0.506 0.000 1.183 59 D CA 0.092 54.019 54.000 -0.122 0.000 0.827 59 D CB -0.624 40.122 40.800 -0.091 0.000 1.034 59 D HN 0.123 nan 8.370 nan 0.000 0.510 60 N N 0.196 118.499 118.700 -0.662 0.000 2.753 60 N HA -0.195 4.545 4.740 -0.000 0.000 0.251 60 N C -1.123 174.106 175.510 -0.468 0.000 1.097 60 N CA 0.823 53.467 53.050 -0.676 0.000 0.786 60 N CB -0.960 36.848 38.487 -1.131 0.000 1.137 60 N HN 0.539 nan 8.380 nan 0.000 0.566 61 Q N -0.405 119.042 119.800 -0.588 0.000 2.331 61 Q HA 0.380 4.719 4.340 -0.000 0.000 0.267 61 Q C -0.681 174.972 176.000 -0.579 0.000 1.006 61 Q CA -0.373 55.234 55.803 -0.327 0.000 0.818 61 Q CB 0.781 29.512 28.738 -0.012 0.000 1.276 61 Q HN 0.256 nan 8.270 nan 0.000 0.450 62 F N 2.015 121.727 119.950 -0.398 0.000 2.438 62 F HA 0.318 4.845 4.527 -0.000 0.000 0.315 62 F C 0.092 175.645 175.800 -0.412 0.000 1.258 62 F CA -0.355 57.467 58.000 -0.297 0.000 1.180 62 F CB 0.251 39.062 39.000 -0.316 0.000 1.412 62 F HN 0.544 nan 8.300 nan 0.000 0.544 63 F N 0.644 120.653 119.950 0.097 0.000 2.664 63 F HA 0.396 4.923 4.527 -0.000 0.000 0.303 63 F C 1.409 177.263 175.800 0.088 0.000 1.092 63 F CA -0.407 57.636 58.000 0.072 0.000 1.305 63 F CB -0.012 39.007 39.000 0.032 0.000 1.054 63 F HN 0.215 nan 8.300 nan 0.000 0.565 64 A N 0.265 123.238 122.820 0.256 0.000 2.340 64 A HA 0.356 4.676 4.320 -0.000 0.000 0.268 64 A C 1.520 179.251 177.584 0.246 0.000 1.100 64 A CA 0.231 52.410 52.037 0.238 0.000 0.803 64 A CB 0.335 19.485 19.000 0.249 0.000 1.043 64 A HN 0.321 nan 8.150 nan 0.000 0.488 65 S N 0.912 116.750 115.700 0.230 0.000 2.399 65 S HA -0.260 4.210 4.470 -0.000 0.000 0.231 65 S C 1.626 176.410 174.600 0.307 0.000 1.022 65 S CA 1.817 60.153 58.200 0.226 0.000 0.983 65 S CB -0.767 62.546 63.200 0.188 0.000 0.803 65 S HN 0.825 nan 8.310 nan 0.000 0.480 66 Y N 2.581 123.027 120.300 0.244 0.000 2.421 66 Y HA -0.082 4.468 4.550 -0.000 0.000 0.292 66 Y C 1.459 177.675 175.900 0.528 0.000 1.136 66 Y CA 1.498 59.813 58.100 0.358 0.000 1.255 66 Y CB -0.232 38.369 38.460 0.236 0.000 0.991 66 Y HN 0.220 nan 8.280 nan 0.000 0.552 67 D N 0.025 120.684 120.400 0.432 0.000 2.149 67 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 67 D C 2.327 178.560 176.300 -0.112 0.000 0.972 67 D CA 1.122 55.249 54.000 0.213 0.000 0.835 67 D CB -0.627 40.334 40.800 0.269 0.000 0.966 67 D HN 0.440 nan 8.370 nan 0.000 0.476 68 A N 1.988 124.790 122.820 -0.030 0.000 1.894 68 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 68 A C -0.205 177.249 177.584 -0.217 0.000 1.237 68 A CA 2.240 54.214 52.037 -0.105 0.000 0.660 68 A CB -1.793 17.201 19.000 -0.011 0.000 0.835 68 A HN 0.232 nan 8.150 nan 0.000 0.461 69 P HA -0.041 nan 4.420 nan 0.000 0.218 69 P C 1.568 178.623 177.300 -0.409 0.000 1.149 69 P CA 1.825 64.736 63.100 -0.314 0.000 0.817 69 P CB -0.170 31.308 31.700 -0.370 0.000 0.785 70 A N -0.463 122.011 122.820 -0.577 0.000 1.897 70 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 70 A C 2.319 179.546 177.584 -0.595 0.000 1.181 70 A CA 1.435 53.044 52.037 -0.714 0.000 0.620 70 A CB -1.645 16.405 19.000 -1.585 0.000 0.821 70 A HN 0.007 nan 8.150 nan 0.000 0.443 71 V N 0.885 120.450 119.914 -0.583 0.000 2.252 71 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 71 V C 2.202 178.071 176.094 -0.374 0.000 1.056 71 V CA 2.469 64.477 62.300 -0.488 0.000 1.022 71 V CB -0.826 30.735 31.823 -0.437 0.000 0.641 71 V HN 0.499 nan 8.190 nan 0.000 0.445 72 D N 0.127 120.293 120.400 -0.390 0.000 2.117 72 D HA -0.073 4.567 4.640 -0.000 0.000 0.198 72 D C 2.221 178.327 176.300 -0.323 0.000 0.982 72 D CA 1.588 55.310 54.000 -0.463 0.000 0.828 72 D CB -0.391 40.222 40.800 -0.312 0.000 0.967 72 D HN 0.435 nan 8.370 nan 0.000 0.464 73 A N 0.283 122.937 122.820 -0.277 0.000 1.902 73 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 73 A C 2.062 179.622 177.584 -0.039 0.000 1.181 73 A CA 1.825 53.729 52.037 -0.222 0.000 0.623 73 A CB -0.793 18.037 19.000 -0.283 0.000 0.818 73 A HN 0.265 nan 8.150 nan 0.000 0.443 74 H N -2.270 116.687 119.070 -0.188 0.000 2.299 74 H HA -0.149 4.407 4.556 -0.000 0.000 0.302 74 H C 1.858 177.125 175.328 -0.103 0.000 1.078 74 H CA 2.135 58.093 56.048 -0.150 0.000 1.323 74 H CB -0.488 29.116 29.762 -0.263 0.000 1.381 74 H HN 0.557 nan 8.280 nan 0.000 0.498 75 Y N -0.300 119.837 120.300 -0.273 0.000 2.181 75 Y HA -0.262 4.288 4.550 -0.000 0.000 0.288 75 Y C 1.831 177.623 175.900 -0.179 0.000 1.146 75 Y CA 1.795 59.712 58.100 -0.304 0.000 1.164 75 Y CB -0.431 37.772 38.460 -0.429 0.000 0.982 75 Y HN 0.315 nan 8.280 nan 0.000 0.515 76 Y N -1.061 119.315 120.300 0.127 0.000 2.373 76 Y HA -0.111 4.439 4.550 -0.000 0.000 0.293 76 Y C 2.512 178.420 175.900 0.014 0.000 1.129 76 Y CA 0.091 58.232 58.100 0.069 0.000 1.226 76 Y CB -0.234 38.272 38.460 0.076 0.000 1.000 76 Y HN 0.239 nan 8.280 nan 0.000 0.549 77 A N 0.331 123.235 122.820 0.140 0.000 1.969 77 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 77 A C 2.444 180.069 177.584 0.068 0.000 1.169 77 A CA 1.511 53.625 52.037 0.129 0.000 0.635 77 A CB -1.271 17.796 19.000 0.113 0.000 0.810 77 A HN 0.461 nan 8.150 nan 0.000 0.445 78 G N -0.232 108.509 108.800 -0.098 0.000 2.421 78 G HA2 -0.132 3.827 3.960 -0.000 0.000 0.216 78 G HA3 -0.132 3.827 3.960 -0.000 0.000 0.216 78 G C 1.505 176.401 174.900 -0.005 0.000 1.171 78 G CA 1.297 46.315 45.100 -0.137 0.000 0.775 78 G HN 0.310 nan 8.290 nan 0.000 0.543 79 V N 1.149 121.034 119.914 -0.048 0.000 2.332 79 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 79 V C 3.143 179.348 176.094 0.185 0.000 1.055 79 V CA 2.401 64.758 62.300 0.094 0.000 1.038 79 V CB -1.108 30.794 31.823 0.133 0.000 0.651 79 V HN 0.397 nan 8.190 nan 0.000 0.450 80 T N -0.945 113.719 114.554 0.183 0.000 2.746 80 T HA -0.232 4.118 4.350 -0.000 0.000 0.267 80 T C 1.734 176.604 174.700 0.284 0.000 1.039 80 T CA 2.024 64.252 62.100 0.213 0.000 1.142 80 T CB -0.411 68.595 68.868 0.229 0.000 0.866 80 T HN 0.609 nan 8.240 nan 0.000 0.444 81 Y N 2.367 122.755 120.300 0.148 0.000 2.128 81 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 81 Y C 1.982 177.927 175.900 0.075 0.000 1.154 81 Y CA 1.659 59.830 58.100 0.119 0.000 1.149 81 Y CB -0.340 38.143 38.460 0.038 0.000 0.976 81 Y HN 0.122 nan 8.280 nan 0.000 0.505 82 D N -0.896 119.627 120.400 0.204 0.000 2.144 82 D HA -0.219 4.421 4.640 -0.000 0.000 0.200 82 D C 1.877 178.098 176.300 -0.132 0.000 0.978 82 D CA 1.627 55.683 54.000 0.093 0.000 0.833 82 D CB -0.810 40.119 40.800 0.216 0.000 0.961 82 D HN 0.578 nan 8.370 nan 0.000 0.470 83 Y N 0.294 120.356 120.300 -0.398 0.000 2.114 83 Y HA -0.308 4.242 4.550 -0.000 0.000 0.284 83 Y C 2.089 177.622 175.900 -0.612 0.000 1.143 83 Y CA 1.587 59.138 58.100 -0.915 0.000 1.135 83 Y CB -0.645 37.264 38.460 -0.918 0.000 0.980 83 Y HN -0.048 nan 8.280 nan 0.000 0.499 84 Y N 0.836 120.901 120.300 -0.391 0.000 2.165 84 Y HA -0.259 4.291 4.550 -0.000 0.000 0.286 84 Y C 2.758 178.370 175.900 -0.480 0.000 1.155 84 Y CA 2.133 59.984 58.100 -0.415 0.000 1.164 84 Y CB -0.338 37.968 38.460 -0.257 0.000 0.978 84 Y HN 0.112 nan 8.280 nan 0.000 0.513 85 K N 0.128 120.317 120.400 -0.353 0.000 2.007 85 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 85 K C 1.643 178.071 176.600 -0.287 0.000 1.047 85 K CA 1.460 57.546 56.287 -0.336 0.000 0.937 85 K CB -0.118 32.150 32.500 -0.387 0.000 0.718 85 K HN 0.270 nan 8.250 nan 0.000 0.438 86 N N 0.469 118.994 118.700 -0.292 0.000 2.142 86 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 86 N C 1.840 177.145 175.510 -0.342 0.000 1.023 86 N CA 1.106 54.017 53.050 -0.232 0.000 0.852 86 N CB -0.127 38.309 38.487 -0.084 0.000 0.998 86 N HN 0.033 nan 8.380 nan 0.000 0.424 87 V N 0.241 119.787 119.914 -0.613 0.000 2.500 87 V HA -0.033 4.087 4.120 -0.000 0.000 0.243 87 V C 1.213 176.729 176.094 -0.964 0.000 1.039 87 V CA 1.109 62.905 62.300 -0.840 0.000 1.053 87 V CB -0.253 30.840 31.823 -1.217 0.000 0.695 87 V HN 0.367 nan 8.190 nan 0.000 0.463 88 H N -0.862 117.842 119.070 -0.611 0.000 2.893 88 H HA 0.301 4.857 4.556 -0.000 0.000 0.270 88 H C 0.447 175.523 175.328 -0.419 0.000 1.095 88 H CA -0.162 55.501 56.048 -0.641 0.000 1.186 88 H CB 0.271 29.274 29.762 -1.264 0.000 1.562 88 H HN 0.341 nan 8.280 nan 0.000 0.536 89 N N 1.479 120.024 118.700 -0.257 0.000 2.735 89 N HA -0.196 4.544 4.740 -0.000 0.000 0.248 89 N C 0.029 175.468 175.510 -0.119 0.000 1.083 89 N CA 0.474 53.426 53.050 -0.164 0.000 0.703 89 N CB -0.556 37.862 38.487 -0.114 0.000 1.005 89 N HN 0.474 nan 8.380 nan 0.000 0.550 90 R N 0.724 121.144 120.500 -0.133 0.000 2.445 90 R HA 0.480 4.820 4.340 -0.000 0.000 0.308 90 R C -0.377 175.805 176.300 -0.197 0.000 0.961 90 R CA -0.560 55.483 56.100 -0.095 0.000 0.862 90 R CB 0.834 31.128 30.300 -0.011 0.000 1.144 90 R HN 0.090 nan 8.270 nan 0.000 0.447 91 L N 4.081 125.195 121.223 -0.181 0.000 2.264 91 L HA 0.289 4.629 4.340 -0.000 0.000 0.287 91 L C 0.390 177.140 176.870 -0.201 0.000 1.039 91 L CA -0.132 54.584 54.840 -0.208 0.000 0.829 91 L CB 1.194 43.203 42.059 -0.083 0.000 1.211 91 L HN 0.972 nan 8.230 nan 0.000 0.427 92 S N 1.849 117.396 115.700 -0.255 0.000 3.585 92 S HA -0.302 4.168 4.470 -0.000 0.000 0.638 92 S C 0.838 175.250 174.600 -0.313 0.000 2.340 92 S CA 1.113 59.223 58.200 -0.150 0.000 2.517 92 S CB -0.379 62.719 63.200 -0.170 0.000 0.329 92 S HN 0.754 nan 8.310 nan 0.000 1.795 93 Y N 1.205 121.362 120.300 -0.238 0.000 2.439 93 Y HA 0.170 4.720 4.550 -0.000 0.000 0.292 93 Y C 1.737 177.367 175.900 -0.450 0.000 1.130 93 Y CA 1.500 59.375 58.100 -0.376 0.000 1.254 93 Y CB -0.551 37.697 38.460 -0.353 0.000 1.000 93 Y HN 0.624 nan 8.280 nan 0.000 0.554 94 D N -0.731 119.172 120.400 -0.829 0.000 2.369 94 D HA 0.167 4.807 4.640 -0.000 0.000 0.211 94 D C 1.788 177.867 176.300 -0.368 0.000 1.077 94 D CA 0.433 53.974 54.000 -0.765 0.000 0.842 94 D CB -0.068 40.084 40.800 -1.079 0.000 0.947 94 D HN 0.503 nan 8.370 nan 0.000 0.509 95 G N 0.770 109.385 108.800 -0.308 0.000 2.179 95 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 95 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 95 G C 0.553 175.362 174.900 -0.152 0.000 0.977 95 G CA 0.184 45.176 45.100 -0.181 0.000 0.641 95 G HN 0.438 nan 8.290 nan 0.000 0.533 96 N N 0.519 119.102 118.700 -0.196 0.000 2.377 96 N HA 0.141 4.881 4.740 -0.000 0.000 0.259 96 N C 0.696 176.135 175.510 -0.120 0.000 1.332 96 N CA 0.294 53.265 53.050 -0.131 0.000 0.877 96 N CB -0.214 38.206 38.487 -0.112 0.000 1.299 96 N HN 0.524 nan 8.380 nan 0.000 0.501 97 N N -0.052 118.578 118.700 -0.117 0.000 2.741 97 N HA -0.192 4.548 4.740 -0.000 0.000 0.250 97 N C -0.173 175.283 175.510 -0.090 0.000 1.115 97 N CA 0.421 53.449 53.050 -0.037 0.000 0.724 97 N CB -0.669 37.833 38.487 0.026 0.000 1.090 97 N HN 0.325 nan 8.380 nan 0.000 0.558 98 A N 0.395 123.056 122.820 -0.265 0.000 2.561 98 A HA 0.457 4.777 4.320 -0.000 0.000 0.234 98 A C 1.027 178.571 177.584 -0.066 0.000 1.055 98 A CA 0.591 52.477 52.037 -0.251 0.000 0.756 98 A CB 0.251 18.902 19.000 -0.582 0.000 0.986 98 A HN 0.525 nan 8.150 nan 0.000 0.505 99 A N 2.249 125.143 122.820 0.123 0.000 2.498 99 A HA 0.467 4.787 4.320 -0.000 0.000 0.239 99 A C 0.114 177.950 177.584 0.420 0.000 1.068 99 A CA 0.064 52.287 52.037 0.310 0.000 0.766 99 A CB -0.210 19.011 19.000 0.368 0.000 1.003 99 A HN 0.738 nan 8.150 nan 0.000 0.497 100 I N 2.438 123.273 120.570 0.442 0.000 2.321 100 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 100 I C 0.468 176.875 176.117 0.483 0.000 0.998 100 I CA -0.038 61.554 61.300 0.486 0.000 1.227 100 I CB 1.249 39.474 38.000 0.375 0.000 1.368 100 I HN 0.683 nan 8.210 nan 0.000 0.466 101 R N 3.756 124.521 120.500 0.443 0.000 2.670 101 R HA 0.705 5.045 4.340 -0.000 0.000 0.289 101 R C -1.110 175.395 176.300 0.342 0.000 0.965 101 R CA -0.508 55.859 56.100 0.446 0.000 0.899 101 R CB 2.326 32.807 30.300 0.301 0.000 1.173 101 R HN 0.547 nan 8.270 nan 0.000 0.456 102 S N 0.320 116.264 115.700 0.406 0.000 2.541 102 S HA 0.510 4.980 4.470 -0.000 0.000 0.280 102 S C -1.150 173.661 174.600 0.352 0.000 1.112 102 S CA -0.776 57.621 58.200 0.328 0.000 0.925 102 S CB 2.198 65.642 63.200 0.406 0.000 1.067 102 S HN 0.463 nan 8.310 nan 0.000 0.479 103 S N 1.592 117.416 115.700 0.207 0.000 2.482 103 S HA 0.752 5.222 4.470 -0.000 0.000 0.303 103 S C -0.161 174.582 174.600 0.238 0.000 1.091 103 S CA -0.756 57.580 58.200 0.226 0.000 1.057 103 S CB 1.470 64.724 63.200 0.090 0.000 1.031 103 S HN 0.700 nan 8.310 nan 0.000 0.485 104 V N 0.219 120.284 119.914 0.252 0.000 3.103 104 V HA 0.668 4.788 4.120 -0.000 0.000 0.318 104 V C -0.028 176.167 176.094 0.170 0.000 1.114 104 V CA -0.750 61.632 62.300 0.136 0.000 1.020 104 V CB 0.859 32.625 31.823 -0.095 0.000 1.085 104 V HN 1.005 nan 8.190 nan 0.000 0.446 105 H N -1.218 117.969 119.070 0.196 0.000 2.791 105 H HA -0.209 4.347 4.556 0.000 0.000 0.302 105 H C -0.567 174.913 175.328 0.253 0.000 1.198 105 H CA 1.237 57.388 56.048 0.171 0.000 1.145 105 H CB -1.686 28.017 29.762 -0.099 0.000 1.385 105 H HN 0.945 nan 8.280 nan 0.000 0.409 106 Y N 0.983 121.415 120.300 0.220 0.000 2.335 106 Y HA 0.359 4.910 4.550 0.000 0.000 0.331 106 Y C 1.157 177.153 175.900 0.160 0.000 1.094 106 Y CA 1.066 59.243 58.100 0.129 0.000 1.253 106 Y CB 0.864 39.332 38.460 0.014 0.000 1.203 106 Y HN 0.493 nan 8.280 nan 0.000 0.508 107 S N 3.332 118.785 115.700 -0.411 0.000 3.251 107 S HA -0.275 4.195 4.470 -0.000 0.000 0.633 107 S C -0.980 173.686 174.600 0.110 0.000 2.788 107 S CA 0.967 59.016 58.200 -0.251 0.000 3.086 107 S CB -0.699 62.222 63.200 -0.464 0.000 0.327 107 S HN 0.885 nan 8.310 nan 0.000 1.718 108 Q N 0.142 119.997 119.800 0.092 0.000 2.321 108 Q HA 0.512 4.852 4.340 -0.000 0.000 0.270 108 Q C 0.573 176.659 176.000 0.142 0.000 1.032 108 Q CA -0.093 55.755 55.803 0.076 0.000 0.784 108 Q CB 1.589 30.313 28.738 -0.024 0.000 1.264 108 Q HN 1.704 nan 8.270 nan 0.000 0.448 109 G N 1.954 110.846 108.800 0.153 0.000 2.379 109 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.297 109 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.297 109 G C -0.508 174.530 174.900 0.229 0.000 1.004 109 G CA 0.431 45.631 45.100 0.167 0.000 0.921 109 G HN 0.614 nan 8.290 nan 0.000 0.511 110 Y N 0.963 121.362 120.300 0.166 0.000 2.480 110 Y HA 0.348 4.898 4.550 -0.000 0.000 0.341 110 Y C 0.702 176.701 175.900 0.165 0.000 1.031 110 Y CA -0.992 57.224 58.100 0.193 0.000 1.295 110 Y CB 0.536 39.178 38.460 0.303 0.000 1.162 110 Y HN 0.154 nan 8.280 nan 0.000 0.523 111 N N 5.852 124.339 118.700 -0.355 0.000 2.994 111 N HA 0.078 4.818 4.740 -0.000 0.000 0.306 111 N C -0.892 174.313 175.510 -0.508 0.000 1.348 111 N CA 0.063 52.981 53.050 -0.221 0.000 1.109 111 N CB -0.453 38.115 38.487 0.135 0.000 1.415 111 N HN 0.623 nan 8.380 nan 0.000 0.529 112 N N -0.224 118.110 118.700 -0.611 0.000 3.227 112 N HA 0.610 5.350 4.740 -0.000 0.000 0.241 112 N C -1.913 173.579 175.510 -0.030 0.000 1.480 112 N CA -0.449 52.358 53.050 -0.405 0.000 0.886 112 N CB 1.426 39.682 38.487 -0.385 0.000 1.406 112 N HN 0.078 nan 8.380 nan 0.000 0.514 113 A N 0.270 123.123 122.820 0.055 0.000 2.539 113 A HA 0.858 5.178 4.320 -0.000 0.000 0.296 113 A C -1.671 176.009 177.584 0.160 0.000 1.073 113 A CA -0.540 51.497 52.037 0.000 0.000 0.700 113 A CB 0.747 19.720 19.000 -0.045 0.000 1.296 113 A HN 0.707 nan 8.150 nan 0.000 0.405 114 F N -1.757 118.097 119.950 -0.161 0.000 2.741 114 F HA 0.716 5.243 4.527 -0.001 0.000 0.311 114 F C -1.320 174.447 175.800 -0.055 0.000 1.149 114 F CA -1.219 56.745 58.000 -0.061 0.000 0.930 114 F CB 1.124 40.075 39.000 -0.082 0.000 1.312 114 F HN 0.794 nan 8.300 nan 0.000 0.450 115 W N 4.836 126.136 121.300 -0.000 0.000 2.376 115 W HA 0.312 4.972 4.660 0.000 0.000 0.312 115 W C -0.624 175.888 176.519 -0.011 0.000 1.060 115 W CA -0.727 56.563 57.345 -0.092 0.000 1.221 115 W CB 1.808 31.238 29.460 -0.050 0.000 1.281 115 W HN 0.840 nan 8.180 nan 0.000 0.456 116 N N 4.176 122.494 118.700 -0.637 0.000 2.276 116 N HA 0.122 4.862 4.740 -0.000 0.000 0.212 116 N C 1.062 176.202 175.510 -0.616 0.000 1.127 116 N CA 0.607 53.405 53.050 -0.419 0.000 0.834 116 N CB 0.247 38.613 38.487 -0.201 0.000 1.014 116 N HN 0.804 nan 8.380 nan 0.000 0.491 117 G N -0.546 107.602 108.800 -1.088 0.000 2.258 117 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.233 117 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.233 117 G C 0.719 175.289 174.900 -0.550 0.000 1.006 117 G CA 0.547 45.365 45.100 -0.469 0.000 0.620 117 G HN 0.819 nan 8.290 nan 0.000 0.511 118 S N -0.564 114.505 115.700 -1.053 0.000 2.661 118 S HA 0.507 4.977 4.470 -0.000 0.000 0.275 118 S C 0.118 174.192 174.600 -0.876 0.000 1.075 118 S CA 0.843 58.607 58.200 -0.726 0.000 1.251 118 S CB 0.757 63.800 63.200 -0.262 0.000 1.167 118 S HN 1.511 nan 8.310 nan 0.000 0.648 119 E N 0.415 119.886 120.200 -1.216 0.000 2.429 119 E HA 0.576 4.925 4.350 -0.000 0.000 0.280 119 E C -1.491 174.804 176.600 -0.509 0.000 1.068 119 E CA -1.129 54.927 56.400 -0.573 0.000 0.837 119 E CB 0.702 30.215 29.700 -0.311 0.000 1.357 119 E HN 0.090 nan 8.360 nan 0.000 0.455 120 M N 1.393 120.930 119.600 -0.105 0.000 2.277 120 M HA 0.476 4.956 4.480 -0.000 0.000 0.350 120 M C -1.008 174.997 176.300 -0.493 0.000 1.180 120 M CA -0.861 54.336 55.300 -0.172 0.000 1.103 120 M CB 1.709 34.354 32.600 0.076 0.000 1.577 120 M HN 0.386 nan 8.290 nan 0.000 0.459 121 V N 3.200 122.547 119.914 -0.945 0.000 2.686 121 V HA 0.466 4.586 4.120 -0.000 0.000 0.306 121 V C -1.549 173.926 176.094 -1.032 0.000 1.065 121 V CA -0.800 60.878 62.300 -1.036 0.000 0.894 121 V CB 1.796 32.549 31.823 -1.783 0.000 1.004 121 V HN 0.665 nan 8.190 nan 0.000 0.424 122 Y N 1.790 121.960 120.300 -0.218 0.000 2.361 122 Y HA 0.716 5.266 4.550 -0.000 0.000 0.337 122 Y C 0.807 176.787 175.900 0.133 0.000 0.965 122 Y CA -0.496 57.586 58.100 -0.031 0.000 1.091 122 Y CB 2.240 40.688 38.460 -0.021 0.000 1.182 122 Y HN 0.775 nan 8.280 nan 0.000 0.450 123 G N 0.990 110.041 108.800 0.419 0.000 2.599 123 G HA2 0.132 4.091 3.960 -0.000 0.000 0.264 123 G HA3 0.132 4.091 3.960 -0.000 0.000 0.264 123 G C 0.061 175.155 174.900 0.324 0.000 1.200 123 G CA -0.436 44.988 45.100 0.540 0.000 0.896 123 G HN 0.691 nan 8.290 nan 0.000 0.536 124 D N -0.292 120.306 120.400 0.329 0.000 2.349 124 D HA 0.239 4.879 4.640 -0.000 0.000 0.214 124 D C 1.581 178.014 176.300 0.221 0.000 1.063 124 D CA 1.186 55.340 54.000 0.257 0.000 0.847 124 D CB 0.343 41.349 40.800 0.343 0.000 0.933 124 D HN 0.896 nan 8.370 nan 0.000 0.513 125 G N 2.137 111.068 108.800 0.217 0.000 2.814 125 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.677 125 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.677 125 G C 0.081 175.096 174.900 0.191 0.000 1.429 125 G CA 0.004 45.236 45.100 0.220 0.000 0.868 125 G HN 0.194 nan 8.290 nan 0.000 0.553 126 D N -0.842 119.658 120.400 0.168 0.000 2.349 126 D HA 0.419 5.059 4.640 -0.000 0.000 0.214 126 D C 1.825 178.179 176.300 0.090 0.000 1.063 126 D CA 1.076 55.145 54.000 0.114 0.000 0.847 126 D CB 0.085 40.935 40.800 0.083 0.000 0.933 126 D HN 2.141 nan 8.370 nan 0.000 0.513 127 G N -0.133 108.729 108.800 0.103 0.000 2.199 127 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.254 127 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.254 127 G C 0.895 175.811 174.900 0.026 0.000 0.982 127 G CA 0.471 45.613 45.100 0.070 0.000 0.632 127 G HN 0.435 nan 8.290 nan 0.000 0.529 128 Q N -1.835 117.967 119.800 0.003 0.000 2.445 128 Q HA 0.097 4.437 4.340 -0.000 0.000 0.257 128 Q C 2.305 178.212 176.000 -0.155 0.000 0.806 128 Q CA 0.876 56.641 55.803 -0.062 0.000 0.987 128 Q CB 0.440 29.150 28.738 -0.046 0.000 1.248 128 Q HN 0.434 nan 8.270 nan 0.000 0.542 129 T N -0.019 114.457 114.554 -0.130 0.000 2.978 129 T HA 0.159 4.509 4.350 -0.000 0.000 0.262 129 T C 0.003 174.426 174.700 -0.462 0.000 1.063 129 T CA 0.898 62.814 62.100 -0.307 0.000 1.140 129 T CB 0.217 69.008 68.868 -0.128 0.000 0.886 129 T HN 0.005 nan 8.240 nan 0.000 0.470 130 F N -0.315 119.612 119.950 -0.038 0.000 2.693 130 F HA 0.499 5.026 4.527 -0.000 0.000 0.309 130 F C -0.779 175.041 175.800 0.034 0.000 1.129 130 F CA -1.687 56.327 58.000 0.022 0.000 0.948 130 F CB 1.711 40.754 39.000 0.073 0.000 1.315 130 F HN -0.084 nan 8.300 nan 0.000 0.447 131 I N -0.397 120.351 120.570 0.297 0.000 3.062 131 I HA 0.663 4.833 4.170 -0.000 0.000 0.316 131 I C -2.703 173.536 176.117 0.202 0.000 1.041 131 I CA -2.906 58.513 61.300 0.198 0.000 1.069 131 I CB 1.241 39.320 38.000 0.132 0.000 1.300 131 I HN 0.197 nan 8.210 nan 0.000 0.518 132 P HA 0.039 nan 4.420 nan 0.000 0.260 132 P C 0.381 177.727 177.300 0.077 0.000 1.185 132 P CA 0.132 63.294 63.100 0.104 0.000 0.763 132 P CB 0.366 32.093 31.700 0.046 0.000 0.776 133 L N 3.221 124.491 121.223 0.078 0.000 2.187 133 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 133 L C 2.209 179.101 176.870 0.037 0.000 1.100 133 L CA 2.252 57.133 54.840 0.068 0.000 0.765 133 L CB -1.311 40.763 42.059 0.026 0.000 0.904 133 L HN 0.394 nan 8.230 nan 0.000 0.437 134 S N -1.082 114.523 115.700 -0.159 0.000 2.555 134 S HA -0.016 4.454 4.470 -0.000 0.000 0.230 134 S C 1.975 176.548 174.600 -0.046 0.000 0.978 134 S CA 0.494 58.454 58.200 -0.399 0.000 0.934 134 S CB -0.741 62.002 63.200 -0.763 0.000 0.766 134 S HN 0.401 nan 8.310 nan 0.000 0.533 135 G N 0.921 109.732 108.800 0.019 0.000 2.679 135 G HA2 0.357 4.317 3.960 -0.000 0.000 0.212 135 G HA3 0.357 4.317 3.960 -0.000 0.000 0.212 135 G C 0.502 175.481 174.900 0.132 0.000 1.137 135 G CA 0.158 45.326 45.100 0.113 0.000 0.787 135 G HN 0.695 nan 8.290 nan 0.000 0.534 136 G N -0.167 108.660 108.800 0.045 0.000 2.437 136 G HA2 0.437 4.397 3.960 -0.000 0.000 0.315 136 G HA3 0.437 4.397 3.960 -0.000 0.000 0.315 136 G C 0.682 175.444 174.900 -0.231 0.000 1.210 136 G CA -0.683 44.380 45.100 -0.061 0.000 0.943 136 G HN 0.111 nan 8.290 nan 0.000 0.471 137 I N 1.910 122.151 120.570 -0.548 0.000 2.264 137 I HA -0.186 3.983 4.170 -0.000 0.000 0.248 137 I C 2.269 178.219 176.117 -0.278 0.000 1.111 137 I CA 1.931 62.799 61.300 -0.720 0.000 1.382 137 I CB 0.202 37.643 38.000 -0.932 0.000 1.060 137 I HN 0.607 nan 8.210 nan 0.000 0.418 138 D N 0.237 120.529 120.400 -0.180 0.000 2.178 138 D HA -0.168 4.471 4.640 -0.000 0.000 0.201 138 D C 2.074 178.391 176.300 0.028 0.000 0.980 138 D CA 1.164 55.119 54.000 -0.074 0.000 0.842 138 D CB -0.955 39.802 40.800 -0.072 0.000 0.948 138 D HN 0.293 nan 8.370 nan 0.000 0.472 139 V N 0.693 120.623 119.914 0.027 0.000 2.261 139 V HA -0.241 3.878 4.120 -0.000 0.000 0.246 139 V C 2.806 179.037 176.094 0.228 0.000 1.047 139 V CA 1.444 63.807 62.300 0.105 0.000 1.015 139 V CB -0.522 31.358 31.823 0.094 0.000 0.642 139 V HN 0.143 nan 8.190 nan 0.000 0.446 140 V N 0.385 120.417 119.914 0.196 0.000 2.252 140 V HA -0.322 3.797 4.120 -0.000 0.000 0.249 140 V C 2.680 178.914 176.094 0.233 0.000 1.056 140 V CA 2.394 64.856 62.300 0.270 0.000 1.022 140 V CB -1.187 30.752 31.823 0.193 0.000 0.641 140 V HN 0.583 nan 8.190 nan 0.000 0.445 141 A N -1.082 121.820 122.820 0.138 0.000 1.968 141 A HA -0.245 4.074 4.320 -0.000 0.000 0.217 141 A C 2.055 179.721 177.584 0.136 0.000 1.169 141 A CA 1.909 54.022 52.037 0.126 0.000 0.638 141 A CB -0.834 18.186 19.000 0.033 0.000 0.812 141 A HN 0.806 nan 8.150 nan 0.000 0.446 142 H N -0.248 118.854 119.070 0.052 0.000 2.321 142 H HA -0.132 4.424 4.556 -0.000 0.000 0.300 142 H C 1.980 177.289 175.328 -0.031 0.000 1.087 142 H CA 1.857 57.908 56.048 0.006 0.000 1.319 142 H CB 0.116 29.903 29.762 0.042 0.000 1.379 142 H HN 0.348 nan 8.280 nan 0.000 0.501 143 E N 0.851 121.232 120.200 0.302 0.000 2.038 143 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 143 E C 2.448 179.100 176.600 0.087 0.000 1.000 143 E CA 0.774 57.353 56.400 0.298 0.000 0.803 143 E CB -0.610 29.253 29.700 0.272 0.000 0.750 143 E HN 0.465 nan 8.360 nan 0.000 0.448 144 L N 1.101 122.352 121.223 0.047 0.000 2.093 144 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 144 L C 2.011 178.729 176.870 -0.253 0.000 1.085 144 L CA 1.635 56.416 54.840 -0.098 0.000 0.755 144 L CB -0.838 41.275 42.059 0.090 0.000 0.904 144 L HN 0.187 nan 8.230 nan 0.000 0.435 145 T N -1.845 112.624 114.554 -0.141 0.000 2.867 145 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 145 T C 1.710 176.236 174.700 -0.290 0.000 1.057 145 T CA 0.747 62.741 62.100 -0.177 0.000 1.136 145 T CB -0.274 68.574 68.868 -0.034 0.000 0.874 145 T HN 0.362 nan 8.240 nan 0.000 0.466 146 H N 1.000 119.890 119.070 -0.301 0.000 2.421 146 H HA 0.143 4.699 4.556 -0.000 0.000 0.298 146 H C 2.528 177.463 175.328 -0.655 0.000 1.087 146 H CA 1.128 56.969 56.048 -0.346 0.000 1.330 146 H CB -0.470 29.154 29.762 -0.230 0.000 1.388 146 H HN 0.411 nan 8.280 nan 0.000 0.526 147 A N 0.474 122.684 122.820 -1.017 0.000 1.877 147 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 147 A C 2.839 180.238 177.584 -0.307 0.000 1.186 147 A CA 1.557 52.858 52.037 -1.226 0.000 0.620 147 A CB -0.877 16.930 19.000 -1.988 0.000 0.822 147 A HN 0.202 nan 8.150 nan 0.000 0.443 148 V N -0.124 119.606 119.914 -0.307 0.000 2.231 148 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 148 V C 2.756 178.794 176.094 -0.094 0.000 1.054 148 V CA 2.684 64.865 62.300 -0.199 0.000 1.015 148 V CB -1.482 30.097 31.823 -0.407 0.000 0.638 148 V HN 0.611 nan 8.190 nan 0.000 0.444 149 T N -0.673 113.815 114.554 -0.109 0.000 2.720 149 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 149 T C 1.667 176.356 174.700 -0.017 0.000 1.037 149 T CA 1.758 63.836 62.100 -0.038 0.000 1.144 149 T CB -0.452 68.427 68.868 0.018 0.000 0.864 149 T HN 0.464 nan 8.240 nan 0.000 0.444 150 D N 0.045 120.421 120.400 -0.040 0.000 2.149 150 D HA -0.056 4.584 4.640 -0.000 0.000 0.198 150 D C 1.551 177.747 176.300 -0.173 0.000 0.990 150 D CA 1.063 55.019 54.000 -0.075 0.000 0.839 150 D CB -0.254 40.502 40.800 -0.073 0.000 0.948 150 D HN 0.495 nan 8.370 nan 0.000 0.460 151 Y N -0.013 120.279 120.300 -0.014 0.000 2.519 151 Y HA -0.007 4.543 4.550 -0.000 0.000 0.287 151 Y C 2.190 178.071 175.900 -0.033 0.000 1.128 151 Y CA 0.989 59.093 58.100 0.006 0.000 1.282 151 Y CB 0.074 38.553 38.460 0.033 0.000 1.027 151 Y HN 0.052 nan 8.280 nan 0.000 0.551 152 T N -4.049 110.532 114.554 0.044 0.000 3.274 152 T HA 0.311 4.661 4.350 -0.000 0.000 0.186 152 T C 2.173 176.852 174.700 -0.035 0.000 0.799 152 T CA 0.360 62.445 62.100 -0.025 0.000 1.611 152 T CB -0.832 67.977 68.868 -0.099 0.000 2.155 152 T HN -0.044 nan 8.240 nan 0.000 0.427 153 A N 1.046 123.843 122.820 -0.038 0.000 1.933 153 A HA 0.374 4.694 4.320 -0.000 0.000 0.218 153 A C 2.213 179.798 177.584 0.003 0.000 1.175 153 A CA 1.866 53.895 52.037 -0.013 0.000 0.628 153 A CB -1.725 17.279 19.000 0.007 0.000 0.814 153 A HN 2.043 nan 8.150 nan 0.000 0.444 154 G N -1.486 107.316 108.800 0.003 0.000 2.176 154 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.252 154 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.252 154 G C 0.032 174.958 174.900 0.043 0.000 1.024 154 G CA 0.177 45.280 45.100 0.006 0.000 0.755 154 G HN 0.549 nan 8.290 nan 0.000 0.507 155 L N 0.311 121.578 121.223 0.072 0.000 2.660 155 L HA 0.132 4.472 4.340 -0.000 0.000 0.272 155 L C 1.570 178.519 176.870 0.132 0.000 1.194 155 L CA -0.031 54.872 54.840 0.105 0.000 0.945 155 L CB 0.229 42.368 42.059 0.134 0.000 1.212 155 L HN 0.207 nan 8.230 nan 0.000 0.490 156 I N 3.547 124.184 120.570 0.111 0.000 2.775 156 I HA -0.187 3.983 4.170 -0.000 0.000 0.290 156 I C 0.412 176.643 176.117 0.191 0.000 1.203 156 I CA 0.432 61.808 61.300 0.127 0.000 1.433 156 I CB 0.128 38.178 38.000 0.083 0.000 1.354 156 I HN 0.479 nan 8.210 nan 0.000 0.579 157 Y N 7.044 127.369 120.300 0.041 0.000 2.851 157 Y HA 0.102 4.651 4.550 -0.000 0.000 0.369 157 Y C 0.354 176.281 175.900 0.046 0.000 1.226 157 Y CA -0.146 57.980 58.100 0.043 0.000 1.949 157 Y CB -0.248 38.228 38.460 0.027 0.000 2.059 157 Y HN 0.530 nan 8.280 nan 0.000 0.420 158 Q N 0.926 120.723 119.800 -0.004 0.000 2.479 158 Q HA 0.336 4.675 4.340 -0.000 0.000 0.276 158 Q C -0.681 175.303 176.000 -0.027 0.000 0.989 158 Q CA -1.069 54.713 55.803 -0.035 0.000 0.864 158 Q CB 1.334 30.083 28.738 0.018 0.000 1.444 158 Q HN 0.372 nan 8.270 nan 0.000 0.388 159 N N 1.201 119.881 118.700 -0.033 0.000 1.220 159 N HA -0.286 4.454 4.740 -0.000 0.000 0.114 159 N C 0.624 176.120 175.510 -0.023 0.000 0.835 159 N CA 1.503 54.533 53.050 -0.033 0.000 0.863 159 N CB -0.888 37.575 38.487 -0.039 0.000 0.992 159 N HN 0.888 nan 8.380 nan 0.000 0.632 160 E N 0.558 120.726 120.200 -0.052 0.000 2.051 160 E HA -0.152 4.197 4.350 -0.000 0.000 0.192 160 E C 1.977 178.691 176.600 0.190 0.000 0.991 160 E CA 2.021 58.398 56.400 -0.038 0.000 0.799 160 E CB -0.202 29.360 29.700 -0.230 0.000 0.748 160 E HN 0.635 nan 8.360 nan 0.000 0.449 161 S N 0.149 115.921 115.700 0.121 0.000 2.402 161 S HA -0.079 4.391 4.470 -0.000 0.000 0.229 161 S C 2.164 176.846 174.600 0.135 0.000 1.021 161 S CA 1.031 59.318 58.200 0.145 0.000 0.974 161 S CB -0.457 62.805 63.200 0.104 0.000 0.800 161 S HN 0.296 nan 8.310 nan 0.000 0.484 162 G N 1.083 109.919 108.800 0.060 0.000 2.421 162 G HA2 0.195 4.155 3.960 -0.000 0.000 0.217 162 G HA3 0.195 4.155 3.960 -0.000 0.000 0.217 162 G C 1.600 176.466 174.900 -0.057 0.000 1.143 162 G CA 0.576 45.639 45.100 -0.061 0.000 0.784 162 G HN 0.764 nan 8.290 nan 0.000 0.541 163 A N 0.574 123.443 122.820 0.082 0.000 1.968 163 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 163 A C 2.319 180.021 177.584 0.198 0.000 1.169 163 A CA 0.794 52.928 52.037 0.162 0.000 0.638 163 A CB -0.251 18.974 19.000 0.376 0.000 0.812 163 A HN 0.350 nan 8.150 nan 0.000 0.446 164 I N 0.178 120.901 120.570 0.256 0.000 2.179 164 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 164 I C 2.528 178.745 176.117 0.167 0.000 1.088 164 I CA 1.403 62.816 61.300 0.188 0.000 1.357 164 I CB -0.374 37.756 38.000 0.216 0.000 1.051 164 I HN 0.404 nan 8.210 nan 0.000 0.409 165 N N 0.894 119.704 118.700 0.183 0.000 2.036 165 N HA -0.240 4.500 4.740 -0.000 0.000 0.195 165 N C 1.783 177.414 175.510 0.201 0.000 1.037 165 N CA 1.705 54.891 53.050 0.226 0.000 0.855 165 N CB -0.094 38.596 38.487 0.338 0.000 1.033 165 N HN 0.250 nan 8.380 nan 0.000 0.423 166 E N 0.755 121.075 120.200 0.199 0.000 2.051 166 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 166 E C 1.939 178.596 176.600 0.095 0.000 0.991 166 E CA 1.082 57.585 56.400 0.170 0.000 0.799 166 E CB -0.646 29.089 29.700 0.059 0.000 0.748 166 E HN 0.465 nan 8.360 nan 0.000 0.449 167 A N 1.697 124.569 122.820 0.087 0.000 1.892 167 A HA -0.204 4.115 4.320 -0.000 0.000 0.218 167 A C 2.238 179.835 177.584 0.022 0.000 1.188 167 A CA 1.453 53.520 52.037 0.050 0.000 0.631 167 A CB -0.590 18.425 19.000 0.024 0.000 0.822 167 A HN 0.168 nan 8.150 nan 0.000 0.447 168 I N -0.045 120.571 120.570 0.076 0.000 2.127 168 I HA -0.196 3.974 4.170 -0.000 0.000 0.241 168 I C 2.649 178.826 176.117 0.100 0.000 1.075 168 I CA 1.926 63.320 61.300 0.158 0.000 1.334 168 I CB -1.551 36.593 38.000 0.239 0.000 1.040 168 I HN 0.246 nan 8.210 nan 0.000 0.405 169 S N 0.446 116.060 115.700 -0.145 0.000 2.382 169 S HA -0.169 4.301 4.470 -0.000 0.000 0.228 169 S C 1.590 176.063 174.600 -0.212 0.000 1.027 169 S CA 1.270 59.206 58.200 -0.441 0.000 0.991 169 S CB -0.173 62.185 63.200 -1.403 0.000 0.823 169 S HN 0.419 nan 8.310 nan 0.000 0.469 170 D N 1.151 121.541 120.400 -0.018 0.000 2.117 170 D HA 0.023 4.663 4.640 -0.000 0.000 0.198 170 D C 1.841 178.150 176.300 0.015 0.000 0.982 170 D CA 0.713 54.795 54.000 0.137 0.000 0.828 170 D CB -0.285 40.608 40.800 0.155 0.000 0.967 170 D HN 0.341 nan 8.370 nan 0.000 0.464 171 I N -0.011 120.513 120.570 -0.077 0.000 2.142 171 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 171 I C 2.014 177.937 176.117 -0.322 0.000 1.078 171 I CA 0.996 62.144 61.300 -0.254 0.000 1.343 171 I CB -0.203 37.508 38.000 -0.481 0.000 1.046 171 I HN -0.100 nan 8.210 nan 0.000 0.405 172 F N 0.599 120.514 119.950 -0.058 0.000 2.325 172 F HA -0.010 4.517 4.527 -0.000 0.000 0.299 172 F C 2.445 178.141 175.800 -0.174 0.000 1.090 172 F CA 1.111 59.052 58.000 -0.098 0.000 1.392 172 F CB -1.116 37.904 39.000 0.033 0.000 1.053 172 F HN 0.006 nan 8.300 nan 0.000 0.521 173 G N -1.025 107.802 108.800 0.044 0.000 2.422 173 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 173 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 173 G C 1.766 176.606 174.900 -0.099 0.000 1.140 173 G CA 1.388 46.485 45.100 -0.006 0.000 0.775 173 G HN 0.268 nan 8.290 nan 0.000 0.545 174 T N 1.234 115.717 114.554 -0.118 0.000 2.777 174 T HA 0.009 4.359 4.350 -0.000 0.000 0.266 174 T C 2.437 177.037 174.700 -0.167 0.000 1.040 174 T CA 0.688 62.676 62.100 -0.185 0.000 1.141 174 T CB -0.174 68.560 68.868 -0.224 0.000 0.868 174 T HN 0.149 nan 8.240 nan 0.000 0.444 175 L N 0.721 121.819 121.223 -0.208 0.000 2.046 175 L HA -0.088 4.251 4.340 -0.000 0.000 0.208 175 L C 2.614 179.304 176.870 -0.301 0.000 1.077 175 L CA 0.916 55.639 54.840 -0.196 0.000 0.747 175 L CB -0.665 41.284 42.059 -0.184 0.000 0.896 175 L HN 0.151 nan 8.230 nan 0.000 0.432 176 V N -0.185 119.429 119.914 -0.500 0.000 2.427 176 V HA -0.281 3.838 4.120 -0.000 0.000 0.248 176 V C 2.456 178.467 176.094 -0.140 0.000 1.051 176 V CA 1.905 63.922 62.300 -0.472 0.000 1.048 176 V CB -0.431 31.148 31.823 -0.407 0.000 0.666 176 V HN 0.499 nan 8.190 nan 0.000 0.456 177 E N -0.422 119.673 120.200 -0.174 0.000 2.110 177 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 177 E C 2.055 178.527 176.600 -0.214 0.000 0.988 177 E CA 1.465 57.736 56.400 -0.216 0.000 0.804 177 E CB -0.130 29.385 29.700 -0.309 0.000 0.745 177 E HN 0.572 nan 8.360 nan 0.000 0.458 178 F N -0.491 119.360 119.950 -0.166 0.000 2.163 178 F HA -0.095 4.432 4.527 -0.000 0.000 0.297 178 F C 2.152 177.944 175.800 -0.014 0.000 1.094 178 F CA 1.280 59.210 58.000 -0.118 0.000 1.290 178 F CB -0.602 38.300 39.000 -0.163 0.000 1.017 178 F HN 0.138 nan 8.300 nan 0.000 0.483 179 Y N 0.350 120.701 120.300 0.085 0.000 2.151 179 Y HA -0.294 4.256 4.550 -0.000 0.000 0.284 179 Y C 2.259 178.190 175.900 0.052 0.000 1.166 179 Y CA 1.582 59.731 58.100 0.081 0.000 1.163 179 Y CB -0.264 38.254 38.460 0.098 0.000 0.974 179 Y HN -0.016 nan 8.280 nan 0.000 0.511 180 A N -0.249 122.619 122.820 0.080 0.000 2.169 180 A HA -0.019 4.300 4.320 -0.000 0.000 0.212 180 A C 1.062 178.619 177.584 -0.045 0.000 1.153 180 A CA 0.778 52.804 52.037 -0.019 0.000 0.756 180 A CB -0.622 18.431 19.000 0.088 0.000 0.813 180 A HN 0.717 nan 8.150 nan 0.000 0.471 181 N N -1.391 117.281 118.700 -0.047 0.000 2.754 181 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 181 N C -0.105 175.361 175.510 -0.074 0.000 1.093 181 N CA 1.038 54.055 53.050 -0.054 0.000 0.699 181 N CB -1.329 37.139 38.487 -0.031 0.000 1.016 181 N HN 0.537 nan 8.380 nan 0.000 0.552 182 K N 1.397 121.733 120.400 -0.105 0.000 2.222 182 K HA 0.153 4.473 4.320 -0.000 0.000 0.243 182 K C -0.137 176.377 176.600 -0.143 0.000 1.160 182 K CA -0.393 55.841 56.287 -0.088 0.000 1.090 182 K CB -0.225 32.233 32.500 -0.070 0.000 1.694 182 K HN 0.340 nan 8.250 nan 0.000 0.361 183 N N 2.322 120.946 118.700 -0.126 0.000 2.669 183 N HA -0.140 4.600 4.740 -0.000 0.000 0.266 183 N C -2.724 172.631 175.510 -0.258 0.000 1.024 183 N CA 0.363 53.329 53.050 -0.140 0.000 0.766 183 N CB -0.303 38.124 38.487 -0.100 0.000 0.898 183 N HN 0.435 nan 8.380 nan 0.000 0.548 184 P HA 0.312 nan 4.420 nan 0.000 0.276 184 P C -0.443 176.391 177.300 -0.776 0.000 1.244 184 P CA -0.008 62.568 63.100 -0.873 0.000 0.801 184 P CB 0.975 31.657 31.700 -1.697 0.000 1.006 185 D N -1.160 118.786 120.400 -0.755 0.000 2.779 185 D HA 0.273 4.912 4.640 -0.000 0.000 0.331 185 D C -1.161 174.969 176.300 -0.283 0.000 1.331 185 D CA -0.589 53.246 54.000 -0.275 0.000 0.866 185 D CB -0.085 40.678 40.800 -0.063 0.000 1.409 185 D HN 0.237 nan 8.370 nan 0.000 0.486 186 W N 0.135 121.498 121.300 0.104 0.000 3.015 186 W HA 0.343 5.003 4.660 -0.000 0.000 0.429 186 W C -0.194 176.338 176.519 0.021 0.000 0.976 186 W CA -0.366 57.047 57.345 0.113 0.000 2.086 186 W CB 0.603 30.161 29.460 0.163 0.000 1.125 186 W HN 0.050 nan 8.180 nan 0.000 0.721 187 E N 0.732 121.005 120.200 0.122 0.000 2.222 187 E HA 0.417 4.766 4.350 -0.000 0.000 0.267 187 E C -0.243 176.369 176.600 0.020 0.000 0.963 187 E CA -0.822 55.628 56.400 0.083 0.000 0.837 187 E CB 2.317 32.060 29.700 0.071 0.000 1.183 187 E HN -0.194 nan 8.360 nan 0.000 0.403 188 I N 0.513 121.085 120.570 0.004 0.000 2.389 188 I HA 0.281 4.450 4.170 -0.000 0.000 0.288 188 I C 1.159 177.233 176.117 -0.072 0.000 0.999 188 I CA -0.248 61.035 61.300 -0.028 0.000 1.129 188 I CB 0.521 38.514 38.000 -0.011 0.000 1.288 188 I HN 0.803 nan 8.210 nan 0.000 0.444 189 G N 5.307 114.090 108.800 -0.029 0.000 2.159 189 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.256 189 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.256 189 G C 1.016 175.958 174.900 0.070 0.000 0.977 189 G CA 0.538 45.657 45.100 0.033 0.000 0.652 189 G HN 0.743 nan 8.290 nan 0.000 0.531 190 E N 0.884 121.100 120.200 0.027 0.000 2.171 190 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 190 E C 1.331 177.976 176.600 0.074 0.000 0.997 190 E CA 1.751 58.185 56.400 0.058 0.000 0.810 190 E CB -0.425 29.294 29.700 0.030 0.000 0.738 190 E HN 0.422 nan 8.360 nan 0.000 0.467 191 D N 0.671 121.105 120.400 0.056 0.000 2.277 191 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 191 D C 1.892 178.247 176.300 0.092 0.000 0.962 191 D CA 1.515 55.546 54.000 0.052 0.000 0.865 191 D CB 0.485 41.297 40.800 0.020 0.000 0.939 191 D HN 0.351 nan 8.370 nan 0.000 0.510 192 V N -2.704 117.304 119.914 0.157 0.000 3.556 192 V HA 0.241 4.361 4.120 -0.000 0.000 0.287 192 V C 0.230 176.507 176.094 0.306 0.000 1.422 192 V CA -0.561 61.885 62.300 0.243 0.000 1.038 192 V CB -0.648 31.355 31.823 0.299 0.000 0.850 192 V HN -0.104 nan 8.190 nan 0.000 0.437 193 Y N 3.522 123.824 120.300 0.002 0.000 2.308 193 Y HA 0.467 5.017 4.550 -0.000 0.000 0.329 193 Y C 1.233 176.991 175.900 -0.236 0.000 1.111 193 Y CA 0.147 58.062 58.100 -0.308 0.000 1.179 193 Y CB 0.807 39.081 38.460 -0.311 0.000 1.201 193 Y HN 0.579 nan 8.280 nan 0.000 0.483 194 T N 5.257 119.319 114.554 -0.819 0.000 2.773 194 T HA -0.136 4.214 4.350 -0.000 0.000 0.474 194 T C -1.832 172.703 174.700 -0.274 0.000 0.782 194 T CA 0.090 61.837 62.100 -0.588 0.000 2.454 194 T CB -1.102 67.340 68.868 -0.710 0.000 1.629 194 T HN 0.678 nan 8.240 nan 0.000 0.500 195 P HA -0.072 nan 4.420 nan 0.000 0.220 195 P C 1.652 178.909 177.300 -0.072 0.000 1.144 195 P CA 1.623 64.676 63.100 -0.079 0.000 0.800 195 P CB -0.472 31.206 31.700 -0.036 0.000 0.772 196 G N -1.469 107.272 108.800 -0.099 0.000 2.838 196 G HA2 0.125 4.085 3.960 -0.000 0.000 0.210 196 G HA3 0.125 4.085 3.960 -0.000 0.000 0.210 196 G C 0.375 175.234 174.900 -0.068 0.000 1.153 196 G CA 0.094 45.152 45.100 -0.070 0.000 0.778 196 G HN 0.119 nan 8.290 nan 0.000 0.539 197 I N 1.049 121.564 120.570 -0.093 0.000 2.378 197 I HA 0.430 4.600 4.170 -0.000 0.000 0.291 197 I C 0.046 176.140 176.117 -0.038 0.000 0.992 197 I CA -1.679 59.583 61.300 -0.063 0.000 1.154 197 I CB 1.137 39.089 38.000 -0.080 0.000 1.315 197 I HN -0.255 nan 8.210 nan 0.000 0.448 198 S N 3.226 118.919 115.700 -0.012 0.000 2.610 198 S HA 0.573 5.043 4.470 -0.000 0.000 0.273 198 S C 1.069 175.686 174.600 0.029 0.000 1.274 198 S CA 0.394 58.598 58.200 0.006 0.000 1.023 198 S CB 1.188 64.392 63.200 0.007 0.000 0.962 198 S HN 1.123 nan 8.310 nan 0.000 0.523 199 G N 2.199 111.024 108.800 0.041 0.000 2.179 199 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.260 199 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.260 199 G C -0.165 174.798 174.900 0.106 0.000 0.977 199 G CA 0.448 45.584 45.100 0.061 0.000 0.641 199 G HN 0.780 nan 8.290 nan 0.000 0.533 200 D N 0.093 120.568 120.400 0.125 0.000 2.487 200 D HA 0.802 5.442 4.640 -0.000 0.000 0.262 200 D C 0.460 176.869 176.300 0.181 0.000 1.130 200 D CA 0.093 54.223 54.000 0.217 0.000 1.038 200 D CB 1.307 42.238 40.800 0.217 0.000 1.142 200 D HN 1.030 nan 8.370 nan 0.000 0.575 201 S N -1.728 114.007 115.700 0.059 0.000 2.661 201 S HA 0.274 4.744 4.470 -0.000 0.000 0.268 201 S C 0.290 174.422 174.600 -0.780 0.000 1.162 201 S CA -0.734 57.370 58.200 -0.160 0.000 0.817 201 S CB 0.863 64.025 63.200 -0.063 0.000 1.141 201 S HN 0.378 nan 8.310 nan 0.000 0.477 202 L N 0.598 121.297 121.223 -0.872 0.000 2.131 202 L HA 0.449 4.789 4.340 -0.000 0.000 0.206 202 L C 0.700 177.153 176.870 -0.695 0.000 1.087 202 L CA 1.433 55.645 54.840 -1.047 0.000 0.767 202 L CB -0.399 41.233 42.059 -0.712 0.000 0.917 202 L HN 0.721 nan 8.230 nan 0.000 0.441 203 R N -1.754 118.509 120.500 -0.395 0.000 2.710 203 R HA 0.457 4.797 4.340 -0.000 0.000 0.270 203 R C -1.272 175.093 176.300 0.109 0.000 1.021 203 R CA -0.523 55.536 56.100 -0.068 0.000 0.889 203 R CB 1.770 32.078 30.300 0.013 0.000 1.243 203 R HN -0.056 nan 8.270 nan 0.000 0.464 204 S N 1.056 116.910 115.700 0.256 0.000 2.473 204 S HA 0.369 4.839 4.470 -0.000 0.000 0.307 204 S C 0.531 175.172 174.600 0.069 0.000 1.094 204 S CA -0.599 57.706 58.200 0.175 0.000 1.070 204 S CB 1.250 64.524 63.200 0.124 0.000 1.019 204 S HN 0.649 nan 8.310 nan 0.000 0.480 205 M N 2.778 122.412 119.600 0.057 0.000 2.466 205 M HA 0.023 4.503 4.480 -0.000 0.000 0.265 205 M C 2.218 178.367 176.300 -0.251 0.000 1.122 205 M CA 0.666 55.977 55.300 0.018 0.000 1.157 205 M CB -0.238 32.495 32.600 0.221 0.000 1.352 205 M HN 0.775 nan 8.290 nan 0.000 0.464 206 S N -0.506 114.914 115.700 -0.467 0.000 2.387 206 S HA -0.089 4.381 4.470 -0.000 0.000 0.226 206 S C 0.654 174.864 174.600 -0.650 0.000 1.026 206 S CA 1.085 58.581 58.200 -1.173 0.000 0.972 206 S CB -0.071 62.521 63.200 -1.014 0.000 0.814 206 S HN 0.395 nan 8.310 nan 0.000 0.477 207 D N 1.019 121.223 120.400 -0.327 0.000 2.472 207 D HA 0.406 5.046 4.640 -0.000 0.000 0.248 207 D C -2.481 173.748 176.300 -0.119 0.000 1.271 207 D CA -2.077 51.799 54.000 -0.207 0.000 0.888 207 D CB 1.474 42.162 40.800 -0.187 0.000 1.337 207 D HN -0.065 nan 8.370 nan 0.000 0.526 208 P HA -0.092 nan 4.420 nan 0.000 0.218 208 P C 1.230 178.541 177.300 0.019 0.000 1.148 208 P CA 0.963 64.077 63.100 0.023 0.000 0.822 208 P CB 0.259 31.990 31.700 0.052 0.000 0.784 209 A N 0.070 122.890 122.820 -0.001 0.000 2.070 209 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 209 A C 2.248 179.778 177.584 -0.090 0.000 1.159 209 A CA 1.432 53.468 52.037 -0.003 0.000 0.656 209 A CB -1.208 17.809 19.000 0.029 0.000 0.800 209 A HN 0.140 nan 8.150 nan 0.000 0.453 210 K N -1.285 118.979 120.400 -0.226 0.000 2.160 210 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 210 K C 0.459 176.705 176.600 -0.590 0.000 1.047 210 K CA 1.790 57.808 56.287 -0.448 0.000 0.930 210 K CB -0.233 31.889 32.500 -0.631 0.000 0.720 210 K HN 0.694 nan 8.250 nan 0.000 0.450 211 Y N -1.367 118.935 120.300 0.003 0.000 2.612 211 Y HA 0.264 4.814 4.550 -0.000 0.000 0.250 211 Y C 1.058 176.963 175.900 0.009 0.000 1.175 211 Y CA -0.136 57.966 58.100 0.004 0.000 1.205 211 Y CB 1.439 39.893 38.460 -0.011 0.000 1.201 211 Y HN 0.221 nan 8.280 nan 0.000 0.532 212 G N -0.047 108.800 108.800 0.079 0.000 2.176 212 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.253 212 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.253 212 G C -0.340 174.609 174.900 0.082 0.000 0.979 212 G CA -0.073 45.072 45.100 0.074 0.000 0.641 212 G HN 0.273 nan 8.290 nan 0.000 0.530 213 D N 1.641 122.101 120.400 0.100 0.000 2.225 213 D HA 0.479 5.119 4.640 -0.000 0.000 0.249 213 D C -1.983 174.388 176.300 0.119 0.000 1.052 213 D CA -1.215 52.848 54.000 0.105 0.000 0.909 213 D CB 1.429 42.300 40.800 0.118 0.000 1.186 213 D HN 0.147 nan 8.370 nan 0.000 0.431 214 P HA 0.074 nan 4.420 nan 0.000 0.268 214 P C -0.128 177.291 177.300 0.197 0.000 1.205 214 P CA -0.110 63.095 63.100 0.174 0.000 0.771 214 P CB 0.697 32.505 31.700 0.181 0.000 0.858 215 D N -0.532 120.032 120.400 0.273 0.000 2.563 215 D HA 0.097 4.737 4.640 -0.000 0.000 0.237 215 D C -0.081 176.522 176.300 0.506 0.000 1.282 215 D CA 0.039 54.233 54.000 0.324 0.000 0.816 215 D CB -0.290 40.695 40.800 0.308 0.000 1.066 215 D HN 0.396 nan 8.370 nan 0.000 0.501 216 H N -0.584 118.658 119.070 0.287 0.000 3.085 216 H HA 0.071 4.627 4.556 -0.000 0.000 0.356 216 H C -0.896 174.558 175.328 0.210 0.000 1.178 216 H CA -0.547 55.621 56.048 0.201 0.000 1.214 216 H CB 1.269 30.967 29.762 -0.106 0.000 1.881 216 H HN -0.166 nan 8.280 nan 0.000 0.538 217 Y N 3.199 123.372 120.300 -0.212 0.000 2.403 217 Y HA -0.219 4.331 4.550 -0.000 0.000 0.291 217 Y C 2.374 178.346 175.900 0.120 0.000 1.143 217 Y CA 2.245 60.363 58.100 0.031 0.000 1.257 217 Y CB 0.144 38.595 38.460 -0.014 0.000 0.984 217 Y HN 0.569 nan 8.280 nan 0.000 0.550 218 S N -0.998 114.907 115.700 0.341 0.000 2.474 218 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 218 S C 1.414 176.041 174.600 0.045 0.000 0.997 218 S CA 0.885 59.183 58.200 0.164 0.000 0.949 218 S CB -0.296 63.000 63.200 0.159 0.000 0.766 218 S HN 0.487 nan 8.310 nan 0.000 0.517 219 K N 0.720 121.174 120.400 0.089 0.000 2.399 219 K HA 0.250 4.570 4.320 -0.000 0.000 0.204 219 K C 0.440 177.073 176.600 0.055 0.000 1.023 219 K CA -0.394 55.937 56.287 0.072 0.000 1.127 219 K CB 0.343 32.921 32.500 0.131 0.000 0.856 219 K HN 0.278 nan 8.250 nan 0.000 0.514 220 R N 1.311 121.789 120.500 -0.037 0.000 2.640 220 R HA -0.062 4.278 4.340 -0.000 0.000 0.270 220 R C -0.743 175.556 176.300 -0.002 0.000 1.024 220 R CA -0.013 56.056 56.100 -0.052 0.000 1.085 220 R CB 0.242 30.326 30.300 -0.360 0.000 0.963 220 R HN 0.013 nan 8.270 nan 0.000 0.426 221 Y N 3.494 123.767 120.300 -0.045 0.000 2.402 221 Y HA 0.035 4.585 4.550 -0.000 0.000 0.333 221 Y C 0.768 176.632 175.900 -0.060 0.000 1.076 221 Y CA 0.425 58.506 58.100 -0.031 0.000 1.299 221 Y CB 1.132 39.596 38.460 0.007 0.000 1.197 221 Y HN 0.715 nan 8.280 nan 0.000 0.517 222 T N 1.454 115.586 114.554 -0.703 0.000 3.054 222 T HA 0.348 4.698 4.350 -0.000 0.000 0.255 222 T C 0.989 175.327 174.700 -0.604 0.000 1.035 222 T CA 0.145 61.931 62.100 -0.524 0.000 0.941 222 T CB -0.216 68.471 68.868 -0.301 0.000 1.026 222 T HN 0.728 nan 8.240 nan 0.000 0.533 223 G N 0.823 108.915 108.800 -1.180 0.000 2.486 223 G HA2 0.376 4.336 3.960 -0.000 0.000 0.272 223 G HA3 0.376 4.336 3.960 -0.000 0.000 0.272 223 G C 0.590 175.343 174.900 -0.245 0.000 1.426 223 G CA 0.169 44.861 45.100 -0.681 0.000 1.058 223 G HN 0.222 nan 8.290 nan 0.000 0.531 224 T N -0.127 114.447 114.554 0.033 0.000 2.990 224 T HA 0.125 4.475 4.350 -0.000 0.000 0.249 224 T C 1.095 175.905 174.700 0.183 0.000 1.039 224 T CA 0.228 62.388 62.100 0.099 0.000 1.036 224 T CB 0.015 68.912 68.868 0.048 0.000 0.994 224 T HN 0.643 nan 8.240 nan 0.000 0.489 225 Q N 1.491 121.456 119.800 0.275 0.000 2.443 225 Q HA 0.314 4.654 4.340 -0.000 0.000 0.232 225 Q C -0.201 175.902 176.000 0.172 0.000 1.026 225 Q CA -0.272 55.636 55.803 0.176 0.000 0.924 225 Q CB 0.020 28.821 28.738 0.105 0.000 1.256 225 Q HN 0.060 nan 8.270 nan 0.000 0.519 226 D N 0.344 120.810 120.400 0.110 0.000 2.689 226 D HA -0.253 4.387 4.640 -0.000 0.000 0.237 226 D C -1.085 175.280 176.300 0.110 0.000 1.148 226 D CA 1.252 55.326 54.000 0.124 0.000 0.656 226 D CB -1.821 39.045 40.800 0.110 0.000 1.050 226 D HN 0.918 nan 8.370 nan 0.000 0.426 227 N N -0.832 117.927 118.700 0.098 0.000 2.721 227 N HA -0.174 4.565 4.740 -0.000 0.000 0.249 227 N C 0.850 176.387 175.510 0.045 0.000 1.072 227 N CA 1.585 54.670 53.050 0.058 0.000 0.710 227 N CB -1.167 37.328 38.487 0.014 0.000 0.993 227 N HN 0.988 nan 8.380 nan 0.000 0.547 228 G N -1.881 106.989 108.800 0.117 0.000 2.142 228 G HA2 0.139 4.099 3.960 -0.000 0.000 0.225 228 G HA3 0.139 4.099 3.960 -0.000 0.000 0.225 228 G C 0.798 175.830 174.900 0.221 0.000 1.015 228 G CA 0.484 45.661 45.100 0.128 0.000 0.716 228 G HN 1.544 nan 8.290 nan 0.000 0.508 229 G N -2.134 106.827 108.800 0.268 0.000 2.182 229 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.248 229 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.248 229 G C 1.875 176.837 174.900 0.104 0.000 1.042 229 G CA 1.551 46.787 45.100 0.226 0.000 0.775 229 G HN 2.212 nan 8.290 nan 0.000 0.501 230 V N -2.609 117.295 119.914 -0.017 0.000 2.392 230 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 230 V C 2.022 178.015 176.094 -0.169 0.000 1.059 230 V CA 2.740 64.931 62.300 -0.182 0.000 1.051 230 V CB -0.617 30.879 31.823 -0.545 0.000 0.658 230 V HN 0.550 nan 8.190 nan 0.000 0.455 231 H N -0.735 118.357 119.070 0.037 0.000 2.539 231 H HA 0.416 4.972 4.556 -0.000 0.000 0.267 231 H C 1.751 177.116 175.328 0.061 0.000 0.982 231 H CA 1.134 57.227 56.048 0.076 0.000 1.146 231 H CB 0.122 29.926 29.762 0.071 0.000 1.382 231 H HN 0.466 nan 8.280 nan 0.000 0.577 232 I N -0.344 120.310 120.570 0.140 0.000 2.900 232 I HA -0.086 4.084 4.170 -0.000 0.000 0.251 232 I C 1.411 177.620 176.117 0.152 0.000 1.102 232 I CA 0.217 61.579 61.300 0.103 0.000 1.457 232 I CB 0.057 38.057 38.000 0.001 0.000 1.285 232 I HN 0.092 nan 8.210 nan 0.000 0.459 233 N N 1.238 120.056 118.700 0.196 0.000 2.520 233 N HA -0.114 4.625 4.740 -0.000 0.000 0.185 233 N C 1.888 177.590 175.510 0.319 0.000 1.068 233 N CA 1.398 54.621 53.050 0.288 0.000 0.911 233 N CB -0.324 38.358 38.487 0.326 0.000 0.961 233 N HN 0.386 nan 8.380 nan 0.000 0.446 234 S N -0.533 115.292 115.700 0.208 0.000 2.442 234 S HA -0.061 4.409 4.470 -0.000 0.000 0.236 234 S C 2.107 176.767 174.600 0.100 0.000 1.007 234 S CA 1.007 59.291 58.200 0.140 0.000 0.965 234 S CB -0.813 62.458 63.200 0.118 0.000 0.773 234 S HN 0.325 nan 8.310 nan 0.000 0.504 235 G N 1.928 110.802 108.800 0.123 0.000 2.432 235 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.219 235 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.219 235 G C 1.315 176.254 174.900 0.065 0.000 1.135 235 G CA 0.901 46.057 45.100 0.093 0.000 0.767 235 G HN 0.591 nan 8.290 nan 0.000 0.550 236 I N 0.783 121.417 120.570 0.106 0.000 2.179 236 I HA -0.148 4.022 4.170 -0.000 0.000 0.242 236 I C 2.457 178.521 176.117 -0.088 0.000 1.088 236 I CA 0.680 62.031 61.300 0.086 0.000 1.357 236 I CB -0.128 38.037 38.000 0.274 0.000 1.051 236 I HN 0.071 nan 8.210 nan 0.000 0.409 237 I N 0.659 121.116 120.570 -0.189 0.000 2.353 237 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 237 I C 2.169 178.185 176.117 -0.168 0.000 1.119 237 I CA 1.366 62.526 61.300 -0.233 0.000 1.417 237 I CB -1.725 36.136 38.000 -0.230 0.000 1.078 237 I HN 0.289 nan 8.210 nan 0.000 0.421 238 N N 1.515 120.159 118.700 -0.095 0.000 2.069 238 N HA -0.224 4.516 4.740 -0.000 0.000 0.191 238 N C 1.842 177.309 175.510 -0.072 0.000 1.031 238 N CA 1.318 54.332 53.050 -0.060 0.000 0.852 238 N CB -0.351 38.142 38.487 0.010 0.000 1.018 238 N HN 0.273 nan 8.380 nan 0.000 0.423 239 K N 1.172 121.515 120.400 -0.094 0.000 2.032 239 K HA 0.027 4.347 4.320 -0.000 0.000 0.209 239 K C 1.827 178.329 176.600 -0.163 0.000 1.048 239 K CA 1.434 57.642 56.287 -0.132 0.000 0.927 239 K CB -0.666 31.734 32.500 -0.167 0.000 0.712 239 K HN 0.117 nan 8.250 nan 0.000 0.441 240 A N 0.596 123.269 122.820 -0.245 0.000 1.892 240 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 240 A C 2.410 179.806 177.584 -0.314 0.000 1.188 240 A CA 2.409 54.219 52.037 -0.379 0.000 0.631 240 A CB -1.251 17.298 19.000 -0.752 0.000 0.822 240 A HN 0.473 nan 8.150 nan 0.000 0.447 241 A N -1.673 120.976 122.820 -0.285 0.000 1.898 241 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 241 A C 2.164 179.595 177.584 -0.254 0.000 1.181 241 A CA 1.632 53.481 52.037 -0.315 0.000 0.620 241 A CB -0.863 17.858 19.000 -0.466 0.000 0.819 241 A HN 0.804 nan 8.150 nan 0.000 0.442 242 Y N 0.435 120.515 120.300 -0.366 0.000 2.181 242 Y HA -0.179 4.371 4.550 -0.000 0.000 0.288 242 Y C 1.913 177.488 175.900 -0.542 0.000 1.146 242 Y CA 1.930 59.638 58.100 -0.653 0.000 1.164 242 Y CB -0.222 37.903 38.460 -0.558 0.000 0.982 242 Y HN 0.219 nan 8.280 nan 0.000 0.515 243 L N -0.299 120.670 121.223 -0.423 0.000 2.056 243 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 243 L C 2.410 179.073 176.870 -0.345 0.000 1.078 243 L CA 1.350 55.952 54.840 -0.396 0.000 0.749 243 L CB -0.516 41.422 42.059 -0.201 0.000 0.901 243 L HN 0.279 nan 8.230 nan 0.000 0.433 244 I N -0.940 119.481 120.570 -0.248 0.000 2.208 244 I HA -0.346 3.824 4.170 -0.000 0.000 0.245 244 I C 2.824 178.826 176.117 -0.192 0.000 1.097 244 I CA 1.543 62.755 61.300 -0.147 0.000 1.363 244 I CB -0.296 37.688 38.000 -0.026 0.000 1.051 244 I HN 0.246 nan 8.210 nan 0.000 0.413 245 S N -0.066 115.461 115.700 -0.287 0.000 2.345 245 S HA -0.151 4.319 4.470 -0.000 0.000 0.219 245 S C 1.983 176.372 174.600 -0.353 0.000 1.031 245 S CA 1.147 59.191 58.200 -0.261 0.000 0.984 245 S CB 0.040 63.146 63.200 -0.157 0.000 0.874 245 S HN 0.355 nan 8.310 nan 0.000 0.451 246 Q N 0.218 119.636 119.800 -0.636 0.000 2.373 246 Q HA 0.340 4.680 4.340 -0.000 0.000 0.210 246 Q C 1.265 176.994 176.000 -0.452 0.000 0.913 246 Q CA 0.716 56.142 55.803 -0.629 0.000 0.911 246 Q CB -0.030 28.024 28.738 -1.140 0.000 1.040 246 Q HN 0.651 nan 8.270 nan 0.000 0.521 247 G N -0.301 108.245 108.800 -0.425 0.000 2.756 247 G HA2 0.229 4.188 3.960 -0.000 0.000 0.678 247 G HA3 0.229 4.188 3.960 -0.000 0.000 0.678 247 G C -0.012 174.757 174.900 -0.219 0.000 1.349 247 G CA -0.129 44.820 45.100 -0.252 0.000 0.847 247 G HN 0.761 nan 8.290 nan 0.000 0.548 248 G N -2.329 106.404 108.800 -0.111 0.000 2.351 248 G HA2 0.583 4.543 3.960 -0.000 0.000 0.353 248 G HA3 0.583 4.543 3.960 -0.000 0.000 0.353 248 G C -0.647 174.253 174.900 -0.000 0.000 1.358 248 G CA 0.487 45.558 45.100 -0.048 0.000 0.995 248 G HN 1.773 nan 8.290 nan 0.000 0.611 249 T N 0.658 115.231 114.554 0.032 0.000 2.770 249 T HA 0.613 4.963 4.350 -0.000 0.000 0.283 249 T C -0.778 173.993 174.700 0.119 0.000 0.988 249 T CA -0.110 62.025 62.100 0.058 0.000 0.957 249 T CB 1.065 69.948 68.868 0.026 0.000 0.930 249 T HN 0.832 nan 8.240 nan 0.000 0.443 250 H N 1.823 120.908 119.070 0.025 0.000 2.689 250 H HA 0.334 4.890 4.556 -0.000 0.000 0.346 250 H C -0.755 174.654 175.328 0.134 0.000 1.037 250 H CA -0.979 55.082 56.048 0.021 0.000 1.234 250 H CB 0.272 30.078 29.762 0.072 0.000 1.572 250 H HN 0.719 nan 8.280 nan 0.000 0.524 251 Y N 3.328 123.447 120.300 -0.302 0.000 3.305 251 Y HA -0.277 4.273 4.550 -0.000 0.000 0.212 251 Y C 1.670 177.523 175.900 -0.079 0.000 1.248 251 Y CA 1.531 59.500 58.100 -0.219 0.000 1.359 251 Y CB -1.415 36.886 38.460 -0.264 0.000 1.407 251 Y HN 1.128 nan 8.280 nan 0.000 0.572 252 G N -2.167 106.658 108.800 0.042 0.000 2.234 252 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 252 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 252 G C -0.006 174.931 174.900 0.062 0.000 0.987 252 G CA -0.000 45.129 45.100 0.048 0.000 0.625 252 G HN 0.619 nan 8.290 nan 0.000 0.532 253 V N 2.059 122.031 119.914 0.096 0.000 2.406 253 V HA 0.586 4.706 4.120 -0.000 0.000 0.272 253 V C 0.594 176.736 176.094 0.079 0.000 1.043 253 V CA -0.044 62.312 62.300 0.093 0.000 0.915 253 V CB 1.570 33.467 31.823 0.123 0.000 0.988 253 V HN 0.341 nan 8.190 nan 0.000 0.466 254 S N 4.069 119.798 115.700 0.049 0.000 2.525 254 S HA 0.639 5.109 4.470 -0.000 0.000 0.278 254 S C -0.277 174.333 174.600 0.016 0.000 1.234 254 S CA -0.533 57.684 58.200 0.029 0.000 1.058 254 S CB 1.543 64.751 63.200 0.014 0.000 0.983 254 S HN 0.496 nan 8.310 nan 0.000 0.495 255 V N 3.351 123.262 119.914 -0.006 0.000 2.531 255 V HA 0.362 4.482 4.120 -0.000 0.000 0.301 255 V C -0.273 175.788 176.094 -0.055 0.000 1.034 255 V CA -0.864 61.419 62.300 -0.028 0.000 0.865 255 V CB 1.751 33.546 31.823 -0.046 0.000 0.995 255 V HN 0.654 nan 8.190 nan 0.000 0.424 256 V N 3.763 123.646 119.914 -0.051 0.000 2.461 256 V HA 0.498 4.618 4.120 -0.000 0.000 0.275 256 V C 1.126 177.164 176.094 -0.093 0.000 1.047 256 V CA 0.030 62.290 62.300 -0.066 0.000 0.955 256 V CB 1.367 33.159 31.823 -0.051 0.000 0.988 256 V HN 1.015 nan 8.190 nan 0.000 0.471 257 G N 3.883 112.609 108.800 -0.123 0.000 2.442 257 G HA2 0.413 4.373 3.960 -0.000 0.000 0.249 257 G HA3 0.413 4.373 3.960 -0.000 0.000 0.249 257 G C 0.642 175.468 174.900 -0.123 0.000 1.263 257 G CA -0.339 44.667 45.100 -0.156 0.000 0.846 257 G HN 0.983 nan 8.290 nan 0.000 0.555 258 I N 0.027 120.525 120.570 -0.121 0.000 4.018 258 I HA 0.522 4.692 4.170 -0.000 0.000 0.337 258 I C 0.890 176.947 176.117 -0.100 0.000 1.327 258 I CA 0.184 61.414 61.300 -0.116 0.000 1.100 258 I CB -0.163 37.757 38.000 -0.134 0.000 1.025 258 I HN 0.903 nan 8.210 nan 0.000 0.396 259 G N 2.944 111.685 108.800 -0.098 0.000 2.746 259 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.685 259 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.685 259 G C 0.579 175.456 174.900 -0.037 0.000 1.350 259 G CA -0.041 45.014 45.100 -0.075 0.000 0.837 259 G HN 0.668 nan 8.290 nan 0.000 0.564 260 R N 0.096 120.573 120.500 -0.038 0.000 2.081 260 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 260 R C 1.689 178.005 176.300 0.027 0.000 1.131 260 R CA 2.295 58.381 56.100 -0.024 0.000 0.960 260 R CB -0.521 29.713 30.300 -0.109 0.000 0.856 260 R HN 0.484 nan 8.270 nan 0.000 0.436 261 D N 0.645 121.063 120.400 0.031 0.000 2.097 261 D HA -0.095 4.544 4.640 -0.000 0.000 0.195 261 D C 1.815 178.194 176.300 0.130 0.000 0.989 261 D CA 1.712 55.759 54.000 0.078 0.000 0.827 261 D CB 0.070 40.899 40.800 0.048 0.000 0.966 261 D HN 0.328 nan 8.370 nan 0.000 0.456 262 K N -0.216 120.247 120.400 0.105 0.000 2.097 262 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 262 K C 1.974 178.708 176.600 0.224 0.000 1.050 262 K CA 0.414 56.800 56.287 0.164 0.000 0.938 262 K CB -0.156 32.339 32.500 -0.008 0.000 0.718 262 K HN 0.078 nan 8.250 nan 0.000 0.442 263 L N 1.075 122.393 121.223 0.159 0.000 1.989 263 L HA -0.116 4.224 4.340 -0.000 0.000 0.211 263 L C 2.161 179.191 176.870 0.267 0.000 1.071 263 L CA 2.249 57.204 54.840 0.193 0.000 0.749 263 L CB -1.110 40.989 42.059 0.066 0.000 0.890 263 L HN 0.196 nan 8.230 nan 0.000 0.431 264 G N -1.041 107.897 108.800 0.231 0.000 2.440 264 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 264 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 264 G C 1.740 177.008 174.900 0.613 0.000 1.154 264 G CA 0.999 46.341 45.100 0.404 0.000 0.767 264 G HN 0.394 nan 8.290 nan 0.000 0.552 265 K N -0.197 120.490 120.400 0.478 0.000 2.057 265 K HA 0.076 4.396 4.320 -0.000 0.000 0.207 265 K C 2.429 179.281 176.600 0.420 0.000 1.049 265 K CA 0.931 57.486 56.287 0.447 0.000 0.931 265 K CB -0.239 32.464 32.500 0.339 0.000 0.714 265 K HN 0.360 nan 8.250 nan 0.000 0.440 266 I N -0.482 120.331 120.570 0.404 0.000 2.353 266 I HA -0.214 3.955 4.170 -0.000 0.000 0.248 266 I C 1.629 177.908 176.117 0.269 0.000 1.119 266 I CA 1.001 62.490 61.300 0.315 0.000 1.417 266 I CB -0.101 38.090 38.000 0.319 0.000 1.078 266 I HN 0.099 nan 8.210 nan 0.000 0.421 267 F N -0.388 119.724 119.950 0.269 0.000 2.146 267 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 267 F C 2.476 178.492 175.800 0.361 0.000 1.096 267 F CA 1.685 59.852 58.000 0.278 0.000 1.275 267 F CB -0.567 38.522 39.000 0.148 0.000 1.008 267 F HN 0.009 nan 8.300 nan 0.000 0.480 268 Y N 0.853 121.450 120.300 0.495 0.000 2.145 268 Y HA -0.278 4.272 4.550 -0.000 0.000 0.286 268 Y C 2.742 178.695 175.900 0.088 0.000 1.145 268 Y CA 1.919 60.131 58.100 0.186 0.000 1.148 268 Y CB -0.369 38.028 38.460 -0.104 0.000 0.981 268 Y HN -0.104 nan 8.280 nan 0.000 0.507 269 R N 0.177 120.785 120.500 0.181 0.000 2.081 269 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 269 R C 2.342 178.634 176.300 -0.013 0.000 1.131 269 R CA 1.337 57.469 56.100 0.053 0.000 0.960 269 R CB -0.574 29.812 30.300 0.143 0.000 0.856 269 R HN 0.430 nan 8.270 nan 0.000 0.436 270 A N 1.282 124.139 122.820 0.061 0.000 1.877 270 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 270 A C 2.056 179.639 177.584 -0.002 0.000 1.186 270 A CA 1.405 53.491 52.037 0.081 0.000 0.620 270 A CB -0.763 18.184 19.000 -0.088 0.000 0.822 270 A HN 0.399 nan 8.150 nan 0.000 0.443 271 L N 0.480 121.679 121.223 -0.040 0.000 1.990 271 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 271 L C 2.702 179.456 176.870 -0.193 0.000 1.072 271 L CA 3.233 58.022 54.840 -0.085 0.000 0.755 271 L CB -0.942 41.070 42.059 -0.079 0.000 0.889 271 L HN 0.579 nan 8.230 nan 0.000 0.432 272 T N -4.906 109.439 114.554 -0.349 0.000 3.054 272 T HA -0.008 4.342 4.350 -0.000 0.000 0.259 272 T C 1.641 176.172 174.700 -0.280 0.000 1.092 272 T CA 0.643 62.531 62.100 -0.353 0.000 1.121 272 T CB 0.023 68.562 68.868 -0.549 0.000 0.912 272 T HN 0.375 nan 8.240 nan 0.000 0.489 273 Q N -0.816 118.779 119.800 -0.341 0.000 2.422 273 Q HA 0.286 4.626 4.340 -0.000 0.000 0.255 273 Q C 0.958 176.622 176.000 -0.559 0.000 0.864 273 Q CA 0.668 56.160 55.803 -0.518 0.000 0.968 273 Q CB 0.305 28.489 28.738 -0.924 0.000 1.130 273 Q HN 0.661 nan 8.270 nan 0.000 0.556 274 Y N -0.194 120.061 120.300 -0.074 0.000 2.535 274 Y HA 0.295 4.845 4.550 -0.000 0.000 0.264 274 Y C 0.924 176.790 175.900 -0.056 0.000 1.087 274 Y CA -0.369 57.693 58.100 -0.065 0.000 1.285 274 Y CB 0.623 39.037 38.460 -0.077 0.000 1.200 274 Y HN -0.128 nan 8.280 nan 0.000 0.514 275 L N 1.454 122.726 121.223 0.081 0.000 2.439 275 L HA 0.267 4.607 4.340 -0.000 0.000 0.269 275 L C 0.752 177.638 176.870 0.027 0.000 1.179 275 L CA -0.029 54.840 54.840 0.049 0.000 0.828 275 L CB 0.705 42.789 42.059 0.041 0.000 1.106 275 L HN 0.175 nan 8.230 nan 0.000 0.467 276 T N -1.513 113.062 114.554 0.033 0.000 2.910 276 T HA 0.428 4.777 4.350 -0.000 0.000 0.287 276 T C -2.191 172.530 174.700 0.035 0.000 1.050 276 T CA -1.896 60.219 62.100 0.026 0.000 1.011 276 T CB 1.919 70.801 68.868 0.023 0.000 1.195 276 T HN 0.229 nan 8.240 nan 0.000 0.540 277 P HA 0.010 nan 4.420 nan 0.000 0.216 277 P C 1.041 178.372 177.300 0.052 0.000 1.150 277 P CA 1.164 64.288 63.100 0.039 0.000 0.843 277 P CB 0.017 31.733 31.700 0.028 0.000 0.787 278 T N -1.370 113.210 114.554 0.044 0.000 3.134 278 T HA 0.173 4.523 4.350 -0.000 0.000 0.260 278 T C 0.464 175.194 174.700 0.050 0.000 1.027 278 T CA -0.070 62.056 62.100 0.044 0.000 0.913 278 T CB -0.390 68.496 68.868 0.031 0.000 1.046 278 T HN -0.032 nan 8.240 nan 0.000 0.553 279 S N 3.682 119.418 115.700 0.060 0.000 2.552 279 S HA 0.092 4.562 4.470 -0.000 0.000 0.289 279 S C 0.665 175.328 174.600 0.105 0.000 1.304 279 S CA -0.222 58.019 58.200 0.069 0.000 1.063 279 S CB 0.161 63.405 63.200 0.074 0.000 0.848 279 S HN 0.716 nan 8.310 nan 0.000 0.499 280 N N 1.175 119.938 118.700 0.105 0.000 2.671 280 N HA 0.332 5.072 4.740 -0.000 0.000 0.303 280 N C 0.062 175.740 175.510 0.280 0.000 1.277 280 N CA -0.843 52.300 53.050 0.155 0.000 0.933 280 N CB 0.173 38.698 38.487 0.063 0.000 1.190 280 N HN 0.281 nan 8.380 nan 0.000 0.600 281 F N 0.473 120.447 119.950 0.040 0.000 2.161 281 F HA -0.139 4.387 4.527 -0.000 0.000 0.300 281 F C 3.009 178.767 175.800 -0.070 0.000 1.089 281 F CA 0.917 58.934 58.000 0.028 0.000 1.282 281 F CB -1.260 37.756 39.000 0.026 0.000 1.010 281 F HN 0.602 nan 8.300 nan 0.000 0.485 282 S N -0.474 115.274 115.700 0.079 0.000 2.402 282 S HA -0.192 4.278 4.470 -0.000 0.000 0.229 282 S C 1.873 176.416 174.600 -0.094 0.000 1.021 282 S CA 1.187 59.353 58.200 -0.058 0.000 0.974 282 S CB -0.210 62.952 63.200 -0.064 0.000 0.800 282 S HN 0.502 nan 8.310 nan 0.000 0.484 283 Q N 0.140 119.919 119.800 -0.035 0.000 2.123 283 Q HA 0.039 4.379 4.340 -0.000 0.000 0.199 283 Q C 2.174 178.115 176.000 -0.099 0.000 0.966 283 Q CA 1.339 57.107 55.803 -0.058 0.000 0.845 283 Q CB -0.321 28.408 28.738 -0.015 0.000 0.907 283 Q HN 0.541 nan 8.270 nan 0.000 0.439 284 L N 0.931 122.114 121.223 -0.067 0.000 2.083 284 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 284 L C 2.327 178.969 176.870 -0.380 0.000 1.083 284 L CA 1.711 56.480 54.840 -0.118 0.000 0.752 284 L CB -0.322 41.750 42.059 0.021 0.000 0.899 284 L HN 0.054 nan 8.230 nan 0.000 0.433 285 R N -0.295 119.850 120.500 -0.592 0.000 2.080 285 R HA -0.200 4.140 4.340 -0.000 0.000 0.236 285 R C 2.198 178.129 176.300 -0.615 0.000 1.137 285 R CA 1.678 57.132 56.100 -1.077 0.000 0.943 285 R CB -0.563 29.215 30.300 -0.870 0.000 0.846 285 R HN 0.512 nan 8.270 nan 0.000 0.431 286 A N 0.662 123.255 122.820 -0.378 0.000 1.908 286 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 286 A C 2.373 179.764 177.584 -0.322 0.000 1.181 286 A CA 1.916 53.779 52.037 -0.290 0.000 0.627 286 A CB -0.832 18.040 19.000 -0.214 0.000 0.818 286 A HN 0.597 nan 8.150 nan 0.000 0.445 287 A N -0.337 122.303 122.820 -0.299 0.000 1.898 287 A HA 0.207 4.527 4.320 -0.000 0.000 0.216 287 A C 2.510 179.926 177.584 -0.280 0.000 1.181 287 A CA 2.018 53.885 52.037 -0.283 0.000 0.620 287 A CB -0.995 17.947 19.000 -0.097 0.000 0.819 287 A HN 1.061 nan 8.150 nan 0.000 0.442 288 A N -0.637 121.991 122.820 -0.321 0.000 1.930 288 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 288 A C 2.220 179.700 177.584 -0.174 0.000 1.175 288 A CA 1.685 53.546 52.037 -0.293 0.000 0.627 288 A CB -0.841 17.951 19.000 -0.346 0.000 0.815 288 A HN 0.353 nan 8.150 nan 0.000 0.443 289 V N -0.093 119.694 119.914 -0.211 0.000 2.307 289 V HA -0.282 3.838 4.120 -0.000 0.000 0.245 289 V C 2.759 178.769 176.094 -0.141 0.000 1.045 289 V CA 2.382 64.598 62.300 -0.139 0.000 1.024 289 V CB -0.716 31.014 31.823 -0.154 0.000 0.651 289 V HN 0.746 nan 8.190 nan 0.000 0.449 290 Q N 0.395 120.044 119.800 -0.252 0.000 2.124 290 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 290 Q C 2.259 178.146 176.000 -0.189 0.000 0.977 290 Q CA 2.335 57.947 55.803 -0.317 0.000 0.850 290 Q CB -0.391 27.986 28.738 -0.601 0.000 0.901 290 Q HN 0.612 nan 8.270 nan 0.000 0.429 291 S N 0.132 115.772 115.700 -0.100 0.000 2.356 291 S HA -0.122 4.348 4.470 -0.000 0.000 0.223 291 S C 1.959 176.592 174.600 0.055 0.000 1.032 291 S CA 1.034 59.292 58.200 0.097 0.000 1.005 291 S CB -0.627 62.647 63.200 0.122 0.000 0.867 291 S HN 0.612 nan 8.310 nan 0.000 0.449 292 A N 1.157 124.021 122.820 0.074 0.000 1.930 292 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 292 A C 2.304 179.962 177.584 0.123 0.000 1.175 292 A CA 1.869 54.021 52.037 0.191 0.000 0.627 292 A CB -1.194 17.932 19.000 0.211 0.000 0.815 292 A HN 0.455 nan 8.150 nan 0.000 0.443 293 T N 0.255 114.832 114.554 0.038 0.000 2.746 293 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 293 T C 1.516 176.212 174.700 -0.008 0.000 1.039 293 T CA 1.588 63.697 62.100 0.016 0.000 1.142 293 T CB -0.407 68.445 68.868 -0.025 0.000 0.866 293 T HN 0.465 nan 8.240 nan 0.000 0.444 294 D N 1.034 121.423 120.400 -0.018 0.000 2.123 294 D HA -0.026 4.614 4.640 -0.000 0.000 0.196 294 D C 2.072 178.311 176.300 -0.101 0.000 0.992 294 D CA 0.912 54.900 54.000 -0.021 0.000 0.833 294 D CB -0.304 40.520 40.800 0.039 0.000 0.954 294 D HN 0.332 nan 8.370 nan 0.000 0.455 295 L N -1.391 119.701 121.223 -0.218 0.000 2.127 295 L HA -0.058 4.282 4.340 -0.000 0.000 0.203 295 L C 1.626 178.082 176.870 -0.691 0.000 1.080 295 L CA 0.861 55.375 54.840 -0.544 0.000 0.768 295 L CB -0.157 41.320 42.059 -0.969 0.000 0.924 295 L HN 0.078 nan 8.230 nan 0.000 0.444 296 Y N -0.806 119.515 120.300 0.035 0.000 2.426 296 Y HA 0.476 5.026 4.550 -0.000 0.000 0.249 296 Y C 1.047 176.958 175.900 0.018 0.000 1.103 296 Y CA -0.058 58.058 58.100 0.026 0.000 1.256 296 Y CB 0.823 39.300 38.460 0.028 0.000 1.208 296 Y HN 0.091 nan 8.280 nan 0.000 0.519 297 G N 0.778 109.637 108.800 0.098 0.000 2.785 297 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.686 297 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.686 297 G C 0.602 175.541 174.900 0.065 0.000 1.155 297 G CA -0.174 44.966 45.100 0.066 0.000 0.760 297 G HN 0.390 nan 8.290 nan 0.000 0.624 298 S N -0.631 115.090 115.700 0.035 0.000 2.465 298 S HA -0.093 4.377 4.470 -0.000 0.000 0.241 298 S C 1.967 176.582 174.600 0.026 0.000 1.000 298 S CA 2.415 60.629 58.200 0.024 0.000 0.964 298 S CB -0.241 62.962 63.200 0.005 0.000 0.763 298 S HN 2.287 nan 8.310 nan 0.000 0.512 299 T N -0.295 114.278 114.554 0.032 0.000 3.129 299 T HA 0.355 4.705 4.350 -0.000 0.000 0.267 299 T C 0.523 175.243 174.700 0.032 0.000 1.018 299 T CA -0.041 62.075 62.100 0.025 0.000 0.903 299 T CB -0.237 68.642 68.868 0.018 0.000 1.067 299 T HN 0.468 nan 8.240 nan 0.000 0.549 300 S N 0.922 116.654 115.700 0.052 0.000 2.584 300 S HA 0.190 4.660 4.470 -0.000 0.000 0.270 300 S C 1.245 175.858 174.600 0.022 0.000 1.346 300 S CA -0.526 57.706 58.200 0.053 0.000 1.018 300 S CB 1.356 64.626 63.200 0.117 0.000 0.899 300 S HN 0.262 nan 8.310 nan 0.000 0.542 301 Q N 0.700 120.495 119.800 -0.009 0.000 2.167 301 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 301 Q C 1.572 177.549 176.000 -0.038 0.000 0.970 301 Q CA 1.854 57.641 55.803 -0.027 0.000 0.855 301 Q CB -0.501 28.207 28.738 -0.050 0.000 0.911 301 Q HN 0.852 nan 8.270 nan 0.000 0.438 302 E N -0.753 119.404 120.200 -0.071 0.000 2.058 302 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 302 E C 1.955 178.575 176.600 0.033 0.000 0.997 302 E CA 1.590 57.939 56.400 -0.085 0.000 0.801 302 E CB -0.340 29.193 29.700 -0.277 0.000 0.746 302 E HN 0.188 nan 8.360 nan 0.000 0.450 303 V N 0.819 120.774 119.914 0.069 0.000 2.343 303 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 303 V C 2.165 178.285 176.094 0.044 0.000 1.051 303 V CA 1.795 64.136 62.300 0.067 0.000 1.036 303 V CB -0.791 31.067 31.823 0.059 0.000 0.654 303 V HN 0.372 nan 8.190 nan 0.000 0.451 304 A N -0.515 122.322 122.820 0.028 0.000 1.877 304 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 304 A C 2.492 180.093 177.584 0.029 0.000 1.186 304 A CA 2.313 54.364 52.037 0.023 0.000 0.620 304 A CB -0.773 18.233 19.000 0.010 0.000 0.822 304 A HN 0.504 nan 8.150 nan 0.000 0.443 305 S N -0.417 115.293 115.700 0.018 0.000 2.382 305 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 305 S C 1.894 176.530 174.600 0.060 0.000 1.027 305 S CA 1.411 59.621 58.200 0.015 0.000 0.991 305 S CB -0.492 62.696 63.200 -0.019 0.000 0.823 305 S HN 0.361 nan 8.310 nan 0.000 0.469 306 V N 1.980 121.956 119.914 0.103 0.000 2.287 306 V HA -0.234 3.885 4.120 -0.000 0.000 0.248 306 V C 2.214 178.462 176.094 0.257 0.000 1.053 306 V CA 1.754 64.175 62.300 0.202 0.000 1.027 306 V CB -0.623 31.316 31.823 0.194 0.000 0.646 306 V HN 0.443 nan 8.190 nan 0.000 0.447 307 K N -0.240 120.245 120.400 0.143 0.000 2.063 307 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 307 K C 2.295 178.979 176.600 0.140 0.000 1.048 307 K CA 1.704 58.066 56.287 0.124 0.000 0.928 307 K CB -0.259 32.275 32.500 0.055 0.000 0.713 307 K HN 0.516 nan 8.250 nan 0.000 0.442 308 Q N 0.393 120.252 119.800 0.099 0.000 1.993 308 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 308 Q C 2.263 178.310 176.000 0.079 0.000 0.984 308 Q CA 1.748 57.596 55.803 0.076 0.000 0.837 308 Q CB -0.324 28.441 28.738 0.044 0.000 0.902 308 Q HN 0.373 nan 8.270 nan 0.000 0.423 309 A N 0.491 123.341 122.820 0.049 0.000 1.869 309 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 309 A C 1.912 179.454 177.584 -0.069 0.000 1.203 309 A CA 1.881 53.893 52.037 -0.042 0.000 0.638 309 A CB -1.131 17.805 19.000 -0.107 0.000 0.831 309 A HN 0.393 nan 8.150 nan 0.000 0.450 310 F N 0.093 120.054 119.950 0.019 0.000 2.186 310 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 310 F C 2.149 177.948 175.800 -0.001 0.000 1.090 310 F CA 1.600 59.598 58.000 -0.002 0.000 1.307 310 F CB -0.285 38.701 39.000 -0.023 0.000 1.019 310 F HN 0.196 nan 8.300 nan 0.000 0.489 311 D N 0.042 120.548 120.400 0.177 0.000 2.144 311 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 311 D C 2.337 178.715 176.300 0.131 0.000 0.978 311 D CA 1.279 55.353 54.000 0.123 0.000 0.833 311 D CB -0.522 40.341 40.800 0.104 0.000 0.961 311 D HN 0.213 nan 8.370 nan 0.000 0.470 312 A N 0.497 123.401 122.820 0.141 0.000 1.972 312 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 312 A C 2.138 179.902 177.584 0.300 0.000 1.169 312 A CA 1.724 53.898 52.037 0.228 0.000 0.635 312 A CB -0.459 18.689 19.000 0.247 0.000 0.810 312 A HN 0.250 nan 8.150 nan 0.000 0.446 313 V N -3.987 115.997 119.914 0.116 0.000 3.514 313 V HA 0.548 4.667 4.120 -0.000 0.000 0.301 313 V C 1.233 177.046 176.094 -0.468 0.000 1.346 313 V CA 0.497 62.769 62.300 -0.046 0.000 1.156 313 V CB -0.891 30.916 31.823 -0.026 0.000 1.029 313 V HN 1.452 nan 8.190 nan 0.000 0.428 314 G N 0.211 108.833 108.800 -0.298 0.000 2.143 314 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.248 314 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.248 314 G C 0.022 174.852 174.900 -0.117 0.000 0.991 314 G CA 0.085 45.036 45.100 -0.250 0.000 0.689 314 G HN 0.888 nan 8.290 nan 0.000 0.522 315 V N 0.964 120.841 119.914 -0.060 0.000 2.320 315 V HA 0.589 4.708 4.120 -0.000 0.000 0.265 315 V C 0.736 176.825 176.094 -0.008 0.000 1.048 315 V CA 0.426 62.685 62.300 -0.069 0.000 0.865 315 V CB 0.458 32.370 31.823 0.147 0.000 1.043 315 V HN 0.740 nan 8.190 nan 0.000 0.474 316 K N 0.000 120.345 120.400 -0.091 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 316 K CB 0.000 32.457 32.500 -0.071 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543