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 1gxw_1_A 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 0.000 176.104 176.117 -0.022 0.000 1.063 1 I CA 0.000 61.252 61.300 -0.081 0.000 1.566 1 I CB 0.000 37.804 38.000 -0.327 0.000 1.214 2 T N 4.400 118.935 114.554 -0.033 0.000 2.743 2 T HA 0.760 5.110 4.350 -0.000 0.000 0.293 2 T C 0.376 175.064 174.700 -0.020 0.000 0.945 2 T CA -0.147 61.948 62.100 -0.009 0.000 1.030 2 T CB 1.451 70.315 68.868 -0.008 0.000 0.912 2 T HN 0.976 nan 8.240 nan 0.000 0.483 3 G N 1.960 110.762 108.800 0.003 0.000 2.664 3 G HA2 0.538 4.497 3.960 -0.000 0.000 0.303 3 G HA3 0.538 4.497 3.960 -0.000 0.000 0.303 3 G C -1.185 173.745 174.900 0.050 0.000 1.243 3 G CA -0.643 44.463 45.100 0.009 0.000 0.826 3 G HN 0.491 nan 8.290 nan 0.000 0.498 4 T N 1.486 116.099 114.554 0.098 0.000 2.749 4 T HA 0.569 4.919 4.350 -0.000 0.000 0.287 4 T C 0.247 175.042 174.700 0.158 0.000 0.970 4 T CA -0.083 62.097 62.100 0.133 0.000 0.980 4 T CB 1.216 70.195 68.868 0.186 0.000 0.924 4 T HN 0.459 nan 8.240 nan 0.000 0.456 5 S N 2.833 118.599 115.700 0.109 0.000 2.533 5 S HA 0.457 4.927 4.470 -0.000 0.000 0.282 5 S C 0.571 175.243 174.600 0.121 0.000 1.304 5 S CA -0.310 57.950 58.200 0.101 0.000 1.063 5 S CB 0.755 63.987 63.200 0.053 0.000 0.881 5 S HN 0.814 nan 8.310 nan 0.000 0.493 6 T N 1.614 116.253 114.554 0.141 0.000 2.671 6 T HA 0.580 4.930 4.350 -0.000 0.000 0.300 6 T C -1.703 173.058 174.700 0.101 0.000 1.238 6 T CA -0.540 61.639 62.100 0.130 0.000 1.020 6 T CB 0.973 69.956 68.868 0.192 0.000 1.503 6 T HN 0.288 nan 8.240 nan 0.000 0.497 7 V N 1.612 121.566 119.914 0.067 0.000 2.487 7 V HA 0.791 4.911 4.120 -0.000 0.000 0.298 7 V C 0.818 176.922 176.094 0.017 0.000 1.028 7 V CA -0.344 61.980 62.300 0.040 0.000 0.860 7 V CB 1.240 33.078 31.823 0.026 0.000 0.991 7 V HN 1.091 nan 8.190 nan 0.000 0.427 8 G N 2.048 110.861 108.800 0.021 0.000 2.601 8 G HA2 0.716 4.676 3.960 -0.000 0.000 0.317 8 G HA3 0.716 4.676 3.960 -0.000 0.000 0.317 8 G C -1.309 173.588 174.900 -0.004 0.000 1.246 8 G CA -0.734 44.385 45.100 0.032 0.000 1.012 8 G HN 0.750 nan 8.290 nan 0.000 0.494 9 V N -0.685 119.228 119.914 -0.002 0.000 2.789 9 V HA 0.958 5.078 4.120 -0.000 0.000 0.311 9 V C 0.174 176.065 176.094 -0.337 0.000 1.073 9 V CA 0.543 62.782 62.300 -0.101 0.000 0.921 9 V CB 1.701 33.527 31.823 0.005 0.000 1.009 9 V HN 1.493 nan 8.190 nan 0.000 0.426 10 G N 4.639 113.153 108.800 -0.477 0.000 2.706 10 G HA2 0.667 4.627 3.960 -0.000 0.000 0.307 10 G HA3 0.667 4.627 3.960 -0.000 0.000 0.307 10 G C -1.694 172.908 174.900 -0.497 0.000 1.307 10 G CA -0.961 43.684 45.100 -0.757 0.000 0.790 10 G HN 0.833 nan 8.290 nan 0.000 0.503 11 R N -0.559 119.748 120.500 -0.321 0.000 2.561 11 R HA 0.597 4.937 4.340 -0.000 0.000 0.297 11 R C 0.375 176.604 176.300 -0.118 0.000 0.969 11 R CA -0.267 55.788 56.100 -0.076 0.000 0.879 11 R CB 1.647 32.053 30.300 0.177 0.000 1.178 11 R HN 0.846 nan 8.270 nan 0.000 0.445 12 G N 0.892 109.611 108.800 -0.135 0.000 2.535 12 G HA2 0.180 4.140 3.960 -0.000 0.000 0.282 12 G HA3 0.180 4.140 3.960 -0.000 0.000 0.282 12 G C 0.867 175.733 174.900 -0.057 0.000 1.350 12 G CA -0.573 44.440 45.100 -0.145 0.000 1.039 12 G HN 0.400 nan 8.290 nan 0.000 0.509 13 V N -0.040 119.849 119.914 -0.041 0.000 2.332 13 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 13 V C 2.493 178.604 176.094 0.029 0.000 1.055 13 V CA 1.418 63.723 62.300 0.008 0.000 1.038 13 V CB -0.618 31.219 31.823 0.023 0.000 0.651 13 V HN 0.452 nan 8.190 nan 0.000 0.450 14 L N 0.310 121.548 121.223 0.026 0.000 2.627 14 L HA 0.295 4.635 4.340 -0.000 0.000 0.232 14 L C 1.705 178.589 176.870 0.022 0.000 1.150 14 L CA 0.738 55.595 54.840 0.029 0.000 0.917 14 L CB -0.584 41.495 42.059 0.033 0.000 1.104 14 L HN 0.572 nan 8.230 nan 0.000 0.445 15 G N 0.459 109.271 108.800 0.021 0.000 2.159 15 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.256 15 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.256 15 G C 0.020 174.933 174.900 0.023 0.000 0.977 15 G CA 0.338 45.457 45.100 0.032 0.000 0.652 15 G HN 0.562 nan 8.290 nan 0.000 0.531 16 D N 0.138 120.534 120.400 -0.007 0.000 2.255 16 D HA 0.414 5.054 4.640 -0.000 0.000 0.249 16 D C 0.185 176.456 176.300 -0.048 0.000 1.078 16 D CA -0.359 53.625 54.000 -0.026 0.000 0.896 16 D CB 1.174 41.946 40.800 -0.047 0.000 1.194 16 D HN 0.428 nan 8.370 nan 0.000 0.429 17 Q N 1.057 120.845 119.800 -0.021 0.000 2.243 17 Q HA 0.273 4.613 4.340 -0.000 0.000 0.252 17 Q C -0.571 175.356 176.000 -0.123 0.000 0.909 17 Q CA -0.665 55.133 55.803 -0.009 0.000 0.922 17 Q CB 0.844 29.645 28.738 0.105 0.000 1.215 17 Q HN 0.575 nan 8.270 nan 0.000 0.427 18 K N 2.272 122.549 120.400 -0.205 0.000 2.536 18 K HA 0.422 4.741 4.320 -0.000 0.000 0.269 18 K C -1.253 175.217 176.600 -0.217 0.000 0.965 18 K CA -0.951 55.157 56.287 -0.299 0.000 0.860 18 K CB 1.083 33.173 32.500 -0.684 0.000 1.423 18 K HN 0.474 nan 8.250 nan 0.000 0.438 19 N N 1.592 120.220 118.700 -0.120 0.000 2.509 19 N HA 0.486 5.226 4.740 -0.000 0.000 0.287 19 N C -0.198 175.324 175.510 0.019 0.000 1.121 19 N CA -0.386 52.640 53.050 -0.039 0.000 0.977 19 N CB 1.115 39.611 38.487 0.014 0.000 1.167 19 N HN 0.587 nan 8.380 nan 0.000 0.476 20 I N -1.515 119.045 120.570 -0.016 0.000 2.769 20 I HA 0.454 4.624 4.170 -0.000 0.000 0.298 20 I C -0.679 175.451 176.117 0.021 0.000 1.128 20 I CA -1.097 60.218 61.300 0.025 0.000 1.031 20 I CB 2.032 39.977 38.000 -0.092 0.000 1.235 20 I HN 0.048 nan 8.210 nan 0.000 0.423 21 N N 4.029 122.767 118.700 0.063 0.000 2.430 21 N HA 0.337 5.077 4.740 -0.000 0.000 0.265 21 N C -0.169 175.412 175.510 0.118 0.000 1.100 21 N CA 0.098 53.185 53.050 0.062 0.000 0.961 21 N CB 1.580 40.069 38.487 0.002 0.000 1.075 21 N HN 0.887 nan 8.380 nan 0.000 0.478 22 T N -1.408 113.206 114.554 0.099 0.000 2.858 22 T HA 0.619 4.969 4.350 -0.000 0.000 0.285 22 T C -0.182 174.632 174.700 0.190 0.000 1.052 22 T CA -0.689 61.493 62.100 0.137 0.000 1.009 22 T CB 1.695 70.693 68.868 0.216 0.000 1.241 22 T HN 0.183 nan 8.240 nan 0.000 0.542 23 T N 1.326 116.035 114.554 0.259 0.000 2.881 23 T HA 0.492 4.841 4.350 -0.000 0.000 0.290 23 T C -1.963 172.952 174.700 0.360 0.000 1.000 23 T CA -0.466 61.784 62.100 0.250 0.000 0.978 23 T CB 1.012 69.971 68.868 0.152 0.000 0.997 23 T HN 0.635 nan 8.240 nan 0.000 0.443 24 Y N 2.118 122.496 120.300 0.129 0.000 2.331 24 Y HA 0.633 5.183 4.550 -0.000 0.000 0.338 24 Y C -0.053 175.836 175.900 -0.018 0.000 0.992 24 Y CA -0.829 57.235 58.100 -0.060 0.000 1.121 24 Y CB 1.435 39.794 38.460 -0.168 0.000 1.184 24 Y HN 0.588 nan 8.280 nan 0.000 0.469 25 S N 4.620 119.915 115.700 -0.675 0.000 2.612 25 S HA 0.348 4.818 4.470 -0.000 0.000 0.167 25 S C -0.008 174.323 174.600 -0.447 0.000 0.961 25 S CA 0.311 58.185 58.200 -0.544 0.000 1.085 25 S CB -0.504 62.620 63.200 -0.127 0.000 1.477 25 S HN 1.037 nan 8.310 nan 0.000 0.413 26 T N 1.638 115.695 114.554 -0.828 0.000 13.029 26 T HA -0.247 4.103 4.350 -0.000 0.000 0.417 26 T C -0.058 174.361 174.700 -0.469 0.000 1.457 26 T CA 1.950 63.763 62.100 -0.477 0.000 2.388 26 T CB -1.407 67.316 68.868 -0.241 0.000 2.799 26 T HN 0.643 nan 8.240 nan 0.000 0.661 27 Y N -0.370 119.763 120.300 -0.280 0.000 2.602 27 Y HA 0.638 5.188 4.550 -0.000 0.000 0.330 27 Y C -0.251 175.425 175.900 -0.373 0.000 1.114 27 Y CA -1.169 56.739 58.100 -0.321 0.000 1.182 27 Y CB 0.855 38.977 38.460 -0.564 0.000 1.305 27 Y HN 0.234 nan 8.280 nan 0.000 0.502 28 Y N 0.827 121.207 120.300 0.133 0.000 2.353 28 Y HA 0.362 4.912 4.550 -0.000 0.000 0.340 28 Y C -1.089 174.858 175.900 0.079 0.000 0.972 28 Y CA -0.820 57.411 58.100 0.219 0.000 1.157 28 Y CB 0.337 38.942 38.460 0.242 0.000 1.157 28 Y HN 0.375 nan 8.280 nan 0.000 0.495 29 Y N 2.568 123.076 120.300 0.347 0.000 2.387 29 Y HA 0.375 4.925 4.550 -0.000 0.000 0.330 29 Y C 0.062 176.031 175.900 0.114 0.000 1.133 29 Y CA -1.081 57.157 58.100 0.230 0.000 1.152 29 Y CB 1.139 39.671 38.460 0.119 0.000 1.215 29 Y HN 0.409 nan 8.280 nan 0.000 0.466 30 L N 3.696 125.013 121.223 0.156 0.000 2.382 30 L HA 0.166 4.506 4.340 -0.000 0.000 0.259 30 L C -0.265 176.499 176.870 -0.175 0.000 1.291 30 L CA 0.332 54.960 54.840 -0.353 0.000 1.176 30 L CB -0.367 41.329 42.059 -0.605 0.000 1.373 30 L HN 0.572 nan 8.230 nan 0.000 0.426 31 Q N 1.774 121.549 119.800 -0.042 0.000 2.303 31 Q HA 0.173 4.513 4.340 -0.000 0.000 0.267 31 Q C -1.284 174.655 176.000 -0.101 0.000 1.011 31 Q CA -0.707 54.995 55.803 -0.169 0.000 0.740 31 Q CB 2.027 30.635 28.738 -0.216 0.000 1.250 31 Q HN 0.248 nan 8.270 nan 0.000 0.458 32 D N 3.062 123.375 120.400 -0.145 0.000 2.359 32 D HA 0.163 4.803 4.640 -0.000 0.000 0.230 32 D C -0.050 176.103 176.300 -0.244 0.000 1.118 32 D CA -0.157 53.750 54.000 -0.156 0.000 0.844 32 D CB 0.907 41.542 40.800 -0.275 0.000 1.059 32 D HN 0.555 nan 8.370 nan 0.000 0.493 33 N N 1.789 120.394 118.700 -0.157 0.000 2.336 33 N HA -0.067 4.673 4.740 -0.000 0.000 0.189 33 N C 1.344 176.785 175.510 -0.115 0.000 1.113 33 N CA 0.316 53.287 53.050 -0.132 0.000 0.858 33 N CB 0.444 38.891 38.487 -0.067 0.000 0.970 33 N HN 0.523 nan 8.380 nan 0.000 0.471 34 T N -1.946 112.528 114.554 -0.133 0.000 3.113 34 T HA 0.155 4.505 4.350 -0.000 0.000 0.256 34 T C 0.736 175.322 174.700 -0.189 0.000 1.131 34 T CA 0.143 62.170 62.100 -0.122 0.000 1.074 34 T CB 0.201 69.012 68.868 -0.096 0.000 0.944 34 T HN 0.005 nan 8.240 nan 0.000 0.516 35 R N 1.012 121.321 120.500 -0.319 0.000 2.435 35 R HA 0.556 4.896 4.340 -0.000 0.000 0.308 35 R C 1.052 177.048 176.300 -0.507 0.000 0.975 35 R CA -0.259 55.467 56.100 -0.624 0.000 0.867 35 R CB 1.408 31.060 30.300 -1.079 0.000 1.171 35 R HN 0.333 nan 8.270 nan 0.000 0.470 36 G N 2.735 111.407 108.800 -0.213 0.000 2.594 36 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.297 36 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.297 36 G C 0.121 175.011 174.900 -0.016 0.000 1.273 36 G CA 0.347 45.445 45.100 -0.003 0.000 0.974 36 G HN 0.671 nan 8.290 nan 0.000 0.552 37 D N 2.829 123.252 120.400 0.038 0.000 2.324 37 D HA 0.414 5.054 4.640 -0.000 0.000 0.235 37 D C 1.303 177.707 176.300 0.174 0.000 1.095 37 D CA 1.843 55.897 54.000 0.090 0.000 0.871 37 D CB -0.366 40.493 40.800 0.098 0.000 0.906 37 D HN 1.657 nan 8.370 nan 0.000 0.522 38 G N 0.472 109.300 108.800 0.046 0.000 2.539 38 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 38 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 38 G C -0.972 173.917 174.900 -0.019 0.000 1.258 38 G CA -0.984 44.074 45.100 -0.071 0.000 0.846 38 G HN 0.132 nan 8.290 nan 0.000 0.647 39 I N 0.743 121.141 120.570 -0.287 0.000 2.418 39 I HA 0.524 4.694 4.170 -0.000 0.000 0.287 39 I C -0.705 175.308 176.117 -0.173 0.000 1.008 39 I CA -0.614 60.631 61.300 -0.090 0.000 1.104 39 I CB 1.395 39.253 38.000 -0.238 0.000 1.264 39 I HN 0.309 nan 8.210 nan 0.000 0.438 40 F N 3.389 123.450 119.950 0.185 0.000 2.482 40 F HA 0.487 5.013 4.527 -0.000 0.000 0.331 40 F C 0.362 176.306 175.800 0.240 0.000 1.115 40 F CA -0.704 57.400 58.000 0.173 0.000 0.955 40 F CB 2.076 41.169 39.000 0.155 0.000 1.136 40 F HN 0.199 nan 8.300 nan 0.000 0.452 41 T N 3.036 117.755 114.554 0.276 0.000 2.792 41 T HA 0.540 4.889 4.350 -0.000 0.000 0.280 41 T C -1.140 173.685 174.700 0.208 0.000 0.990 41 T CA -0.570 61.704 62.100 0.291 0.000 0.960 41 T CB 0.550 69.519 68.868 0.168 0.000 0.939 41 T HN 0.231 nan 8.240 nan 0.000 0.439 42 Y N 0.973 121.461 120.300 0.314 0.000 2.528 42 Y HA 0.540 5.090 4.550 -0.000 0.000 0.335 42 Y C 0.260 176.397 175.900 0.394 0.000 1.093 42 Y CA -1.481 56.814 58.100 0.326 0.000 1.134 42 Y CB 1.060 39.645 38.460 0.208 0.000 1.253 42 Y HN 0.459 nan 8.280 nan 0.000 0.478 43 D N 0.468 121.163 120.400 0.491 0.000 2.329 43 D HA 0.448 5.088 4.640 -0.000 0.000 0.232 43 D C 0.084 176.533 176.300 0.248 0.000 1.088 43 D CA -0.297 53.923 54.000 0.367 0.000 0.835 43 D CB 1.684 42.465 40.800 -0.031 0.000 1.078 43 D HN 0.659 nan 8.370 nan 0.000 0.495 44 A N 3.916 126.890 122.820 0.256 0.000 2.251 44 A HA 0.076 4.396 4.320 -0.000 0.000 0.209 44 A C 0.863 178.515 177.584 0.113 0.000 1.187 44 A CA 0.026 52.176 52.037 0.188 0.000 0.823 44 A CB -0.410 18.737 19.000 0.246 0.000 0.846 44 A HN 0.748 nan 8.150 nan 0.000 0.486 45 K N -1.876 118.560 120.400 0.060 0.000 3.071 45 K HA -0.282 4.038 4.320 -0.000 0.000 0.262 45 K C -0.501 176.070 176.600 -0.048 0.000 0.977 45 K CA 0.689 56.913 56.287 -0.104 0.000 0.721 45 K CB -2.104 30.365 32.500 -0.051 0.000 1.293 45 K HN 0.580 nan 8.250 nan 0.000 0.475 46 Y N -3.353 117.031 120.300 0.139 0.000 4.798 46 Y HA -0.358 4.192 4.550 -0.001 0.000 0.237 46 Y C 0.676 176.561 175.900 -0.025 0.000 1.017 46 Y CA 1.318 59.458 58.100 0.067 0.000 2.010 46 Y CB -1.978 36.516 38.460 0.055 0.000 1.582 46 Y HN 0.363 nan 8.280 nan 0.000 0.621 47 R N -0.516 120.034 120.500 0.083 0.000 2.810 47 R HA 0.635 4.975 4.340 -0.000 0.000 0.245 47 R C 1.336 177.546 176.300 -0.151 0.000 1.168 47 R CA 0.151 56.240 56.100 -0.018 0.000 1.096 47 R CB 0.699 31.009 30.300 0.017 0.000 1.259 47 R HN 0.180 nan 8.270 nan 0.000 0.518 48 T N -3.435 111.025 114.554 -0.157 0.000 3.054 48 T HA 0.008 4.358 4.350 -0.000 0.000 0.255 48 T C 0.708 175.456 174.700 0.081 0.000 1.035 48 T CA -0.328 61.672 62.100 -0.166 0.000 0.941 48 T CB -0.119 68.637 68.868 -0.187 0.000 1.026 48 T HN 0.669 nan 8.240 nan 0.000 0.533 49 T N 1.637 116.218 114.554 0.045 0.000 2.869 49 T HA 0.656 5.006 4.350 -0.000 0.000 0.295 49 T C -0.208 174.526 174.700 0.057 0.000 0.987 49 T CA -0.773 61.354 62.100 0.045 0.000 1.109 49 T CB 0.825 69.704 68.868 0.019 0.000 0.932 49 T HN 0.277 nan 8.240 nan 0.000 0.518 50 L N 4.203 125.438 121.223 0.019 0.000 2.333 50 L HA 0.476 4.815 4.340 -0.000 0.000 0.269 50 L C -0.822 175.982 176.870 -0.109 0.000 1.010 50 L CA -2.233 52.582 54.840 -0.042 0.000 0.818 50 L CB 2.127 44.140 42.059 -0.076 0.000 1.306 50 L HN 0.554 nan 8.230 nan 0.000 0.430 51 P HA 0.161 nan 4.420 nan 0.000 0.235 51 P C 0.534 177.763 177.300 -0.119 0.000 1.177 51 P CA 0.782 63.691 63.100 -0.319 0.000 0.785 51 P CB 0.986 32.179 31.700 -0.845 0.000 0.885 52 G N -0.055 108.738 108.800 -0.013 0.000 2.418 52 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.206 52 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.206 52 G C -1.024 174.014 174.900 0.231 0.000 1.202 52 G CA -0.278 44.892 45.100 0.117 0.000 1.061 52 G HN 0.259 nan 8.290 nan 0.000 0.563 53 S N -0.015 115.843 115.700 0.263 0.000 2.454 53 S HA 0.600 5.070 4.470 -0.000 0.000 0.306 53 S C 0.048 174.809 174.600 0.267 0.000 1.100 53 S CA -0.440 57.901 58.200 0.236 0.000 1.087 53 S CB 1.704 64.942 63.200 0.065 0.000 1.019 53 S HN 1.212 nan 8.310 nan 0.000 0.480 54 L N 4.418 125.727 121.223 0.144 0.000 2.540 54 L HA 0.073 4.413 4.340 -0.000 0.000 0.276 54 L C 0.034 176.986 176.870 0.136 0.000 1.212 54 L CA 0.137 54.877 54.840 -0.166 0.000 0.893 54 L CB 0.011 41.979 42.059 -0.151 0.000 1.138 54 L HN 0.762 nan 8.230 nan 0.000 0.491 55 W N 7.110 128.413 121.300 0.006 0.000 2.607 55 W HA 0.294 4.954 4.660 0.001 0.000 0.336 55 W C -0.395 176.171 176.519 0.078 0.000 1.439 55 W CA -0.087 57.297 57.345 0.066 0.000 1.346 55 W CB 0.183 29.662 29.460 0.032 0.000 1.425 55 W HN 0.746 nan 8.180 nan 0.000 0.565 56 A N 5.226 127.951 122.820 -0.158 0.000 2.317 56 A HA 0.465 4.785 4.320 -0.000 0.000 0.327 56 A C -1.310 176.141 177.584 -0.222 0.000 1.178 56 A CA -0.531 51.258 52.037 -0.413 0.000 0.817 56 A CB 1.387 19.921 19.000 -0.778 0.000 1.189 56 A HN 0.602 nan 8.150 nan 0.000 0.489 57 D N 0.877 121.269 120.400 -0.012 0.000 2.879 57 D HA 0.590 5.230 4.640 -0.000 0.000 0.236 57 D C 0.684 177.146 176.300 0.270 0.000 1.171 57 D CA 0.171 54.222 54.000 0.087 0.000 0.868 57 D CB 1.935 42.703 40.800 -0.053 0.000 1.598 57 D HN 0.464 nan 8.370 nan 0.000 0.497 58 A N 2.748 125.716 122.820 0.247 0.000 1.929 58 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 58 A C 1.167 178.909 177.584 0.265 0.000 1.176 58 A CA 1.559 53.763 52.037 0.278 0.000 0.628 58 A CB -0.132 18.973 19.000 0.175 0.000 0.816 58 A HN 0.688 nan 8.150 nan 0.000 0.444 59 D N -3.602 116.840 120.400 0.069 0.000 2.513 59 D HA 0.091 4.731 4.640 -0.000 0.000 0.222 59 D C 0.335 176.368 176.300 -0.445 0.000 1.210 59 D CA 0.024 53.980 54.000 -0.072 0.000 0.825 59 D CB -0.662 40.095 40.800 -0.071 0.000 1.037 59 D HN 0.134 nan 8.370 nan 0.000 0.506 60 N N 0.209 118.559 118.700 -0.584 0.000 2.753 60 N HA -0.217 4.523 4.740 -0.000 0.000 0.251 60 N C -1.111 174.173 175.510 -0.375 0.000 1.097 60 N CA 0.806 53.479 53.050 -0.630 0.000 0.786 60 N CB -1.081 36.651 38.487 -1.258 0.000 1.137 60 N HN 0.565 nan 8.380 nan 0.000 0.566 61 Q N -0.417 119.074 119.800 -0.514 0.000 2.341 61 Q HA 0.363 4.703 4.340 -0.000 0.000 0.268 61 Q C -0.803 174.890 176.000 -0.511 0.000 1.013 61 Q CA -0.463 55.171 55.803 -0.282 0.000 0.798 61 Q CB 0.631 29.360 28.738 -0.014 0.000 1.253 61 Q HN 0.217 nan 8.270 nan 0.000 0.457 62 F N 2.422 122.112 119.950 -0.434 0.000 2.434 62 F HA 0.301 4.828 4.527 -0.000 0.000 0.316 62 F C 0.015 175.546 175.800 -0.449 0.000 1.222 62 F CA -0.431 57.368 58.000 -0.334 0.000 1.207 62 F CB 0.144 38.947 39.000 -0.328 0.000 1.466 62 F HN 0.555 nan 8.300 nan 0.000 0.545 63 F N 0.594 120.598 119.950 0.091 0.000 2.695 63 F HA 0.409 4.936 4.527 -0.000 0.000 0.303 63 F C 1.457 177.308 175.800 0.085 0.000 1.091 63 F CA -0.558 57.483 58.000 0.068 0.000 1.300 63 F CB -0.302 38.716 39.000 0.030 0.000 1.071 63 F HN 0.192 nan 8.300 nan 0.000 0.578 64 A N 0.246 123.212 122.820 0.243 0.000 2.371 64 A HA 0.346 4.666 4.320 -0.000 0.000 0.257 64 A C 1.572 179.303 177.584 0.245 0.000 1.089 64 A CA 0.368 52.547 52.037 0.236 0.000 0.794 64 A CB 0.221 19.373 19.000 0.254 0.000 1.029 64 A HN 0.344 nan 8.150 nan 0.000 0.488 65 S N 1.271 117.109 115.700 0.231 0.000 2.400 65 S HA -0.259 4.211 4.470 -0.000 0.000 0.232 65 S C 1.647 176.426 174.600 0.299 0.000 1.025 65 S CA 1.816 60.149 58.200 0.221 0.000 0.993 65 S CB -0.726 62.592 63.200 0.196 0.000 0.808 65 S HN 0.846 nan 8.310 nan 0.000 0.478 66 Y N 2.894 123.343 120.300 0.248 0.000 2.274 66 Y HA -0.081 4.469 4.550 0.000 0.000 0.290 66 Y C 1.566 177.779 175.900 0.522 0.000 1.145 66 Y CA 1.655 59.977 58.100 0.369 0.000 1.203 66 Y CB -0.391 38.228 38.460 0.265 0.000 0.984 66 Y HN 0.240 nan 8.280 nan 0.000 0.533 67 D N -0.171 120.473 120.400 0.406 0.000 2.183 67 D HA -0.100 4.540 4.640 -0.000 0.000 0.203 67 D C 2.325 178.538 176.300 -0.145 0.000 0.969 67 D CA 1.041 55.151 54.000 0.183 0.000 0.842 67 D CB -0.582 40.376 40.800 0.262 0.000 0.957 67 D HN 0.434 nan 8.370 nan 0.000 0.484 68 A N 2.066 124.860 122.820 -0.042 0.000 1.894 68 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 68 A C -0.147 177.305 177.584 -0.221 0.000 1.237 68 A CA 2.023 53.995 52.037 -0.107 0.000 0.660 68 A CB -1.763 17.232 19.000 -0.009 0.000 0.835 68 A HN 0.215 nan 8.150 nan 0.000 0.461 69 P HA -0.062 nan 4.420 nan 0.000 0.218 69 P C 1.612 178.661 177.300 -0.418 0.000 1.149 69 P CA 1.768 64.678 63.100 -0.317 0.000 0.817 69 P CB -0.101 31.373 31.700 -0.377 0.000 0.785 70 A N -0.686 121.776 122.820 -0.598 0.000 1.897 70 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 70 A C 2.289 179.520 177.584 -0.588 0.000 1.181 70 A CA 1.450 53.042 52.037 -0.741 0.000 0.620 70 A CB -1.623 16.403 19.000 -1.623 0.000 0.821 70 A HN -0.006 nan 8.150 nan 0.000 0.443 71 V N 0.819 120.394 119.914 -0.566 0.000 2.255 71 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 71 V C 2.224 178.101 176.094 -0.362 0.000 1.051 71 V CA 2.464 64.476 62.300 -0.480 0.000 1.018 71 V CB -0.806 30.766 31.823 -0.418 0.000 0.641 71 V HN 0.498 nan 8.190 nan 0.000 0.445 72 D N 0.082 120.261 120.400 -0.369 0.000 2.117 72 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 72 D C 2.239 178.369 176.300 -0.282 0.000 0.982 72 D CA 1.589 55.331 54.000 -0.430 0.000 0.828 72 D CB -0.422 40.229 40.800 -0.249 0.000 0.967 72 D HN 0.419 nan 8.370 nan 0.000 0.464 73 A N 0.420 123.088 122.820 -0.254 0.000 1.883 73 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 73 A C 2.095 179.666 177.584 -0.021 0.000 1.186 73 A CA 2.124 54.039 52.037 -0.202 0.000 0.624 73 A CB -1.005 17.864 19.000 -0.218 0.000 0.822 73 A HN 0.316 nan 8.150 nan 0.000 0.444 74 H N -2.519 116.453 119.070 -0.163 0.000 2.321 74 H HA -0.174 4.382 4.556 -0.000 0.000 0.300 74 H C 1.881 177.145 175.328 -0.107 0.000 1.087 74 H CA 2.294 58.262 56.048 -0.132 0.000 1.319 74 H CB -0.390 29.225 29.762 -0.246 0.000 1.379 74 H HN 0.572 nan 8.280 nan 0.000 0.501 75 Y N -0.510 119.647 120.300 -0.238 0.000 2.163 75 Y HA -0.239 4.311 4.550 -0.000 0.000 0.288 75 Y C 1.650 177.447 175.900 -0.172 0.000 1.136 75 Y CA 1.554 59.480 58.100 -0.291 0.000 1.147 75 Y CB -0.422 37.778 38.460 -0.434 0.000 0.987 75 Y HN 0.226 nan 8.280 nan 0.000 0.509 76 Y N -0.341 119.997 120.300 0.063 0.000 2.352 76 Y HA -0.051 4.499 4.550 -0.000 0.000 0.292 76 Y C 2.537 178.437 175.900 -0.001 0.000 1.136 76 Y CA 0.492 58.607 58.100 0.025 0.000 1.227 76 Y CB -1.278 37.218 38.460 0.058 0.000 0.991 76 Y HN 0.251 nan 8.280 nan 0.000 0.545 77 A N -0.001 122.900 122.820 0.134 0.000 1.930 77 A HA -0.055 4.264 4.320 -0.000 0.000 0.217 77 A C 2.643 180.270 177.584 0.072 0.000 1.175 77 A CA 1.605 53.724 52.037 0.136 0.000 0.627 77 A CB -1.320 17.752 19.000 0.120 0.000 0.815 77 A HN 0.433 nan 8.150 nan 0.000 0.443 78 G N -0.486 108.254 108.800 -0.099 0.000 2.418 78 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.217 78 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.217 78 G C 1.502 176.386 174.900 -0.026 0.000 1.158 78 G CA 1.227 46.237 45.100 -0.150 0.000 0.771 78 G HN 0.302 nan 8.290 nan 0.000 0.545 79 V N 1.099 120.973 119.914 -0.067 0.000 2.343 79 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 79 V C 3.165 179.378 176.094 0.199 0.000 1.051 79 V CA 2.336 64.684 62.300 0.079 0.000 1.036 79 V CB -0.928 30.964 31.823 0.115 0.000 0.654 79 V HN 0.393 nan 8.190 nan 0.000 0.451 80 T N -0.788 113.883 114.554 0.194 0.000 2.788 80 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 80 T C 1.748 176.633 174.700 0.309 0.000 1.044 80 T CA 2.013 64.249 62.100 0.228 0.000 1.139 80 T CB -0.390 68.628 68.868 0.249 0.000 0.867 80 T HN 0.599 nan 8.240 nan 0.000 0.454 81 Y N 2.452 122.845 120.300 0.156 0.000 2.181 81 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 81 Y C 1.926 177.874 175.900 0.080 0.000 1.146 81 Y CA 1.398 59.576 58.100 0.131 0.000 1.164 81 Y CB -0.456 38.035 38.460 0.051 0.000 0.982 81 Y HN 0.109 nan 8.280 nan 0.000 0.515 82 D N -0.744 119.834 120.400 0.296 0.000 2.117 82 D HA -0.235 4.405 4.640 -0.000 0.000 0.197 82 D C 1.937 178.171 176.300 -0.111 0.000 0.987 82 D CA 1.700 55.798 54.000 0.162 0.000 0.829 82 D CB -0.933 40.011 40.800 0.241 0.000 0.961 82 D HN 0.509 nan 8.370 nan 0.000 0.460 83 Y N 0.717 120.799 120.300 -0.364 0.000 2.053 83 Y HA -0.352 4.197 4.550 -0.000 0.000 0.277 83 Y C 2.166 177.711 175.900 -0.592 0.000 1.159 83 Y CA 1.666 59.248 58.100 -0.863 0.000 1.125 83 Y CB -0.822 37.166 38.460 -0.786 0.000 0.969 83 Y HN -0.047 nan 8.280 nan 0.000 0.492 84 Y N 0.769 120.833 120.300 -0.394 0.000 2.207 84 Y HA -0.234 4.316 4.550 -0.000 0.000 0.287 84 Y C 2.711 178.316 175.900 -0.492 0.000 1.156 84 Y CA 2.124 59.961 58.100 -0.439 0.000 1.182 84 Y CB -0.597 37.710 38.460 -0.255 0.000 0.979 84 Y HN 0.204 nan 8.280 nan 0.000 0.521 85 K N 0.028 120.223 120.400 -0.341 0.000 2.007 85 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 85 K C 1.701 178.136 176.600 -0.275 0.000 1.047 85 K CA 1.605 57.701 56.287 -0.318 0.000 0.937 85 K CB -0.105 32.203 32.500 -0.319 0.000 0.718 85 K HN 0.200 nan 8.250 nan 0.000 0.438 86 N N 0.331 118.863 118.700 -0.280 0.000 2.270 86 N HA -0.102 4.638 4.740 -0.000 0.000 0.181 86 N C 1.766 177.068 175.510 -0.346 0.000 1.016 86 N CA 1.112 54.023 53.050 -0.232 0.000 0.870 86 N CB 0.040 38.460 38.487 -0.111 0.000 0.979 86 N HN 0.067 nan 8.380 nan 0.000 0.431 87 V N 0.227 119.767 119.914 -0.623 0.000 2.575 87 V HA -0.015 4.104 4.120 -0.000 0.000 0.242 87 V C 1.189 176.747 176.094 -0.893 0.000 1.045 87 V CA 1.027 62.842 62.300 -0.809 0.000 1.065 87 V CB -0.220 30.837 31.823 -1.277 0.000 0.717 87 V HN 0.337 nan 8.190 nan 0.000 0.467 88 H N -0.772 117.927 119.070 -0.619 0.000 2.755 88 H HA 0.297 4.853 4.556 -0.000 0.000 0.273 88 H C 0.740 175.796 175.328 -0.454 0.000 1.055 88 H CA -0.126 55.519 56.048 -0.671 0.000 1.191 88 H CB 0.217 29.233 29.762 -1.243 0.000 1.536 88 H HN 0.327 nan 8.280 nan 0.000 0.529 89 N N 1.394 119.940 118.700 -0.257 0.000 2.725 89 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 89 N C 0.003 175.434 175.510 -0.133 0.000 1.103 89 N CA 0.398 53.348 53.050 -0.166 0.000 0.707 89 N CB -0.544 37.877 38.487 -0.110 0.000 1.043 89 N HN 0.455 nan 8.380 nan 0.000 0.553 90 R N 0.774 121.178 120.500 -0.159 0.000 2.393 90 R HA 0.419 4.759 4.340 -0.000 0.000 0.310 90 R C -0.108 176.056 176.300 -0.227 0.000 0.968 90 R CA -0.548 55.477 56.100 -0.126 0.000 0.867 90 R CB 0.713 30.978 30.300 -0.058 0.000 1.124 90 R HN 0.115 nan 8.270 nan 0.000 0.450 91 L N 4.309 125.406 121.223 -0.210 0.000 2.282 91 L HA 0.229 4.569 4.340 -0.000 0.000 0.287 91 L C 0.381 177.088 176.870 -0.273 0.000 1.075 91 L CA -0.011 54.680 54.840 -0.249 0.000 0.839 91 L CB 0.904 42.895 42.059 -0.115 0.000 1.219 91 L HN 0.962 nan 8.230 nan 0.000 0.434 92 S N 1.794 117.261 115.700 -0.389 0.000 3.654 92 S HA -0.287 4.183 4.470 -0.000 0.000 0.640 92 S C 0.845 175.224 174.600 -0.368 0.000 2.223 92 S CA 1.019 59.058 58.200 -0.267 0.000 2.391 92 S CB -0.347 62.719 63.200 -0.223 0.000 0.328 92 S HN 0.718 nan 8.310 nan 0.000 1.790 93 Y N 0.961 121.091 120.300 -0.283 0.000 2.352 93 Y HA 0.136 4.686 4.550 -0.000 0.000 0.292 93 Y C 1.868 177.494 175.900 -0.456 0.000 1.136 93 Y CA 1.399 59.254 58.100 -0.409 0.000 1.227 93 Y CB -0.567 37.645 38.460 -0.413 0.000 0.991 93 Y HN 0.634 nan 8.280 nan 0.000 0.545 94 D N -0.587 119.359 120.400 -0.756 0.000 2.350 94 D HA 0.130 4.769 4.640 -0.000 0.000 0.213 94 D C 1.833 177.930 176.300 -0.338 0.000 1.031 94 D CA 0.642 54.214 54.000 -0.713 0.000 0.861 94 D CB -0.108 40.107 40.800 -0.975 0.000 0.926 94 D HN 0.511 nan 8.370 nan 0.000 0.520 95 G N 1.031 109.648 108.800 -0.304 0.000 2.159 95 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.256 95 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.256 95 G C 0.442 175.250 174.900 -0.153 0.000 0.977 95 G CA 0.315 45.305 45.100 -0.184 0.000 0.652 95 G HN 0.534 nan 8.290 nan 0.000 0.531 96 N N 0.486 119.071 118.700 -0.192 0.000 2.536 96 N HA 0.208 4.948 4.740 -0.000 0.000 0.286 96 N C 0.492 175.927 175.510 -0.125 0.000 1.577 96 N CA 0.238 53.212 53.050 -0.127 0.000 0.883 96 N CB -0.635 37.792 38.487 -0.100 0.000 1.390 96 N HN 0.394 nan 8.380 nan 0.000 0.491 97 N N -0.296 118.327 118.700 -0.129 0.000 2.721 97 N HA -0.232 4.507 4.740 -0.000 0.000 0.249 97 N C -0.493 174.958 175.510 -0.098 0.000 1.072 97 N CA 0.412 53.431 53.050 -0.051 0.000 0.710 97 N CB -0.656 37.847 38.487 0.027 0.000 0.993 97 N HN 0.452 nan 8.380 nan 0.000 0.547 98 A N 0.286 122.935 122.820 -0.285 0.000 2.520 98 A HA 0.513 4.832 4.320 -0.000 0.000 0.235 98 A C 0.995 178.526 177.584 -0.088 0.000 1.065 98 A CA 0.417 52.296 52.037 -0.262 0.000 0.764 98 A CB 0.324 18.980 19.000 -0.573 0.000 1.002 98 A HN 0.514 nan 8.150 nan 0.000 0.502 99 A N 1.669 124.544 122.820 0.092 0.000 2.498 99 A HA 0.479 4.799 4.320 -0.000 0.000 0.239 99 A C 0.095 177.909 177.584 0.384 0.000 1.068 99 A CA 0.049 52.246 52.037 0.268 0.000 0.766 99 A CB -0.205 18.943 19.000 0.246 0.000 1.003 99 A HN 0.714 nan 8.150 nan 0.000 0.497 100 I N 2.508 123.345 120.570 0.445 0.000 2.339 100 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 100 I C 0.332 176.743 176.117 0.491 0.000 0.994 100 I CA -0.125 61.475 61.300 0.501 0.000 1.191 100 I CB 1.211 39.453 38.000 0.404 0.000 1.343 100 I HN 0.696 nan 8.210 nan 0.000 0.458 101 R N 4.190 124.955 120.500 0.442 0.000 2.670 101 R HA 0.740 5.080 4.340 -0.000 0.000 0.289 101 R C -1.100 175.398 176.300 0.331 0.000 0.965 101 R CA -0.728 55.630 56.100 0.431 0.000 0.899 101 R CB 2.411 32.887 30.300 0.294 0.000 1.173 101 R HN 0.518 nan 8.270 nan 0.000 0.456 102 S N 0.388 116.325 115.700 0.395 0.000 2.540 102 S HA 0.472 4.942 4.470 -0.000 0.000 0.275 102 S C -1.118 173.689 174.600 0.346 0.000 1.123 102 S CA -0.784 57.606 58.200 0.317 0.000 0.907 102 S CB 2.240 65.696 63.200 0.427 0.000 1.081 102 S HN 0.485 nan 8.310 nan 0.000 0.476 103 S N 1.585 117.406 115.700 0.203 0.000 2.500 103 S HA 0.775 5.245 4.470 -0.000 0.000 0.301 103 S C -0.094 174.653 174.600 0.245 0.000 1.092 103 S CA -0.768 57.573 58.200 0.235 0.000 1.030 103 S CB 1.495 64.756 63.200 0.101 0.000 1.031 103 S HN 0.714 nan 8.310 nan 0.000 0.483 104 V N -0.080 119.988 119.914 0.257 0.000 3.166 104 V HA 0.672 4.791 4.120 -0.000 0.000 0.317 104 V C 0.004 176.216 176.094 0.196 0.000 1.136 104 V CA -0.824 61.569 62.300 0.154 0.000 1.035 104 V CB 0.693 32.455 31.823 -0.102 0.000 1.110 104 V HN 0.981 nan 8.190 nan 0.000 0.450 105 H N -1.486 117.713 119.070 0.215 0.000 2.791 105 H HA -0.210 4.346 4.556 0.000 0.000 0.302 105 H C -0.472 175.016 175.328 0.267 0.000 1.198 105 H CA 1.167 57.336 56.048 0.202 0.000 1.145 105 H CB -1.763 27.978 29.762 -0.036 0.000 1.385 105 H HN 0.938 nan 8.280 nan 0.000 0.409 106 Y N 1.213 121.658 120.300 0.242 0.000 2.402 106 Y HA 0.322 4.872 4.550 0.000 0.000 0.333 106 Y C 1.190 177.187 175.900 0.161 0.000 1.076 106 Y CA 1.119 59.300 58.100 0.134 0.000 1.299 106 Y CB 0.583 39.050 38.460 0.011 0.000 1.197 106 Y HN 0.505 nan 8.280 nan 0.000 0.517 107 S N 3.593 119.039 115.700 -0.422 0.000 3.251 107 S HA -0.286 4.184 4.470 -0.000 0.000 0.633 107 S C -0.842 173.792 174.600 0.057 0.000 2.788 107 S CA 1.055 59.062 58.200 -0.321 0.000 3.086 107 S CB -0.719 62.109 63.200 -0.621 0.000 0.327 107 S HN 0.892 nan 8.310 nan 0.000 1.718 108 Q N 0.139 119.966 119.800 0.046 0.000 2.310 108 Q HA 0.507 4.847 4.340 -0.000 0.000 0.270 108 Q C 0.537 176.608 176.000 0.118 0.000 1.025 108 Q CA 0.021 55.858 55.803 0.058 0.000 0.772 108 Q CB 1.526 30.247 28.738 -0.028 0.000 1.253 108 Q HN 1.694 nan 8.270 nan 0.000 0.450 109 G N 1.979 110.863 108.800 0.140 0.000 2.258 109 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.274 109 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.274 109 G C -0.541 174.488 174.900 0.215 0.000 1.021 109 G CA 0.329 45.520 45.100 0.152 0.000 0.798 109 G HN 0.620 nan 8.290 nan 0.000 0.507 110 Y N 1.189 121.573 120.300 0.140 0.000 2.480 110 Y HA 0.401 4.951 4.550 -0.000 0.000 0.341 110 Y C 0.748 176.741 175.900 0.155 0.000 1.031 110 Y CA -0.998 57.204 58.100 0.170 0.000 1.295 110 Y CB 0.527 39.142 38.460 0.259 0.000 1.162 110 Y HN 0.129 nan 8.280 nan 0.000 0.523 111 N N 5.786 124.315 118.700 -0.284 0.000 2.597 111 N HA 0.052 4.792 4.740 -0.000 0.000 0.269 111 N C -0.750 174.414 175.510 -0.576 0.000 1.204 111 N CA 0.140 53.053 53.050 -0.227 0.000 0.947 111 N CB -0.407 38.150 38.487 0.117 0.000 1.258 111 N HN 0.619 nan 8.380 nan 0.000 0.508 112 N N -0.145 118.160 118.700 -0.659 0.000 3.106 112 N HA 0.641 5.381 4.740 -0.000 0.000 0.253 112 N C -1.738 173.782 175.510 0.017 0.000 1.506 112 N CA -0.382 52.412 53.050 -0.427 0.000 0.876 112 N CB 2.094 40.334 38.487 -0.413 0.000 1.452 112 N HN 0.060 nan 8.380 nan 0.000 0.542 113 A N 0.167 123.061 122.820 0.124 0.000 2.587 113 A HA 0.837 5.157 4.320 -0.000 0.000 0.293 113 A C -1.744 175.984 177.584 0.240 0.000 1.087 113 A CA -0.501 51.591 52.037 0.092 0.000 0.692 113 A CB 0.985 20.014 19.000 0.048 0.000 1.291 113 A HN 0.643 nan 8.150 nan 0.000 0.407 114 F N -2.197 117.684 119.950 -0.115 0.000 2.807 114 F HA 0.675 5.202 4.527 -0.001 0.000 0.316 114 F C -1.521 174.265 175.800 -0.023 0.000 1.162 114 F CA -1.314 56.680 58.000 -0.010 0.000 0.910 114 F CB 0.965 39.944 39.000 -0.036 0.000 1.314 114 F HN 0.829 nan 8.300 nan 0.000 0.454 115 W N 4.878 126.242 121.300 0.108 0.000 2.329 115 W HA 0.331 4.992 4.660 0.000 0.000 0.312 115 W C -0.601 175.970 176.519 0.087 0.000 1.054 115 W CA -0.677 56.665 57.345 -0.004 0.000 1.245 115 W CB 1.785 31.283 29.460 0.064 0.000 1.255 115 W HN 0.832 nan 8.180 nan 0.000 0.436 116 N N 4.221 122.618 118.700 -0.504 0.000 2.313 116 N HA 0.121 4.861 4.740 -0.000 0.000 0.207 116 N C 1.070 176.242 175.510 -0.563 0.000 1.141 116 N CA 0.564 53.424 53.050 -0.316 0.000 0.830 116 N CB 0.211 38.623 38.487 -0.125 0.000 1.008 116 N HN 0.800 nan 8.380 nan 0.000 0.481 117 G N -1.081 107.074 108.800 -1.074 0.000 2.234 117 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.235 117 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.235 117 G C 0.738 175.273 174.900 -0.609 0.000 0.997 117 G CA 0.363 45.130 45.100 -0.555 0.000 0.623 117 G HN 0.453 nan 8.290 nan 0.000 0.514 118 S N -0.150 114.928 115.700 -1.037 0.000 2.648 118 S HA 0.416 4.886 4.470 -0.000 0.000 0.270 118 S C 0.179 174.282 174.600 -0.829 0.000 1.082 118 S CA 0.835 58.650 58.200 -0.642 0.000 1.116 118 S CB 1.071 64.081 63.200 -0.316 0.000 1.040 118 S HN 1.133 nan 8.310 nan 0.000 0.572 119 E N 0.154 119.626 120.200 -1.214 0.000 2.429 119 E HA 0.528 4.878 4.350 -0.000 0.000 0.280 119 E C -1.458 174.853 176.600 -0.481 0.000 1.068 119 E CA -0.949 55.092 56.400 -0.599 0.000 0.837 119 E CB 0.680 30.192 29.700 -0.313 0.000 1.357 119 E HN -0.029 nan 8.360 nan 0.000 0.455 120 M N 1.172 120.726 119.600 -0.077 0.000 2.314 120 M HA 0.515 4.995 4.480 -0.000 0.000 0.342 120 M C -0.947 175.043 176.300 -0.516 0.000 1.171 120 M CA -0.905 54.282 55.300 -0.189 0.000 1.098 120 M CB 1.727 34.327 32.600 -0.001 0.000 1.559 120 M HN 0.390 nan 8.290 nan 0.000 0.459 121 V N 2.413 121.760 119.914 -0.944 0.000 2.686 121 V HA 0.468 4.588 4.120 -0.000 0.000 0.306 121 V C -1.607 173.901 176.094 -0.977 0.000 1.065 121 V CA -0.809 60.881 62.300 -1.017 0.000 0.894 121 V CB 1.892 32.684 31.823 -1.719 0.000 1.004 121 V HN 0.650 nan 8.190 nan 0.000 0.424 122 Y N 1.722 121.911 120.300 -0.187 0.000 2.361 122 Y HA 0.728 5.278 4.550 -0.000 0.000 0.337 122 Y C 0.762 176.762 175.900 0.167 0.000 0.965 122 Y CA -0.464 57.634 58.100 -0.004 0.000 1.091 122 Y CB 2.235 40.698 38.460 0.005 0.000 1.182 122 Y HN 0.779 nan 8.280 nan 0.000 0.450 123 G N 1.008 110.079 108.800 0.450 0.000 2.562 123 G HA2 0.160 4.120 3.960 -0.000 0.000 0.275 123 G HA3 0.160 4.120 3.960 -0.000 0.000 0.275 123 G C 0.059 175.166 174.900 0.346 0.000 1.196 123 G CA -0.472 44.958 45.100 0.550 0.000 0.908 123 G HN 0.660 nan 8.290 nan 0.000 0.524 124 D N -0.371 120.236 120.400 0.345 0.000 2.350 124 D HA 0.230 4.869 4.640 -0.000 0.000 0.213 124 D C 1.586 178.025 176.300 0.232 0.000 1.031 124 D CA 1.239 55.407 54.000 0.281 0.000 0.861 124 D CB 0.322 41.342 40.800 0.366 0.000 0.926 124 D HN 0.901 nan 8.370 nan 0.000 0.520 125 G N 2.125 111.060 108.800 0.224 0.000 2.814 125 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.677 125 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.677 125 G C 0.054 175.068 174.900 0.189 0.000 1.429 125 G CA 0.004 45.235 45.100 0.218 0.000 0.868 125 G HN 0.194 nan 8.290 nan 0.000 0.553 126 D N -0.768 119.733 120.400 0.168 0.000 2.340 126 D HA 0.413 5.053 4.640 -0.000 0.000 0.217 126 D C 1.855 178.206 176.300 0.086 0.000 1.081 126 D CA 1.052 55.120 54.000 0.112 0.000 0.842 126 D CB -0.058 40.795 40.800 0.087 0.000 0.934 126 D HN 2.160 nan 8.370 nan 0.000 0.511 127 G N 0.005 108.866 108.800 0.102 0.000 2.212 127 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.266 127 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.266 127 G C 1.019 175.933 174.900 0.024 0.000 0.978 127 G CA 0.736 45.877 45.100 0.069 0.000 0.632 127 G HN 0.473 nan 8.290 nan 0.000 0.537 128 Q N -1.514 118.290 119.800 0.007 0.000 2.606 128 Q HA 0.141 4.481 4.340 -0.000 0.000 0.215 128 Q C 2.558 178.475 176.000 -0.138 0.000 0.908 128 Q CA 0.981 56.753 55.803 -0.053 0.000 0.908 128 Q CB 0.052 28.766 28.738 -0.040 0.000 1.120 128 Q HN 0.377 nan 8.270 nan 0.000 0.628 129 T N 0.323 114.806 114.554 -0.118 0.000 2.896 129 T HA 0.089 4.439 4.350 -0.000 0.000 0.263 129 T C -0.116 174.313 174.700 -0.451 0.000 1.050 129 T CA 1.065 62.989 62.100 -0.292 0.000 1.140 129 T CB 0.085 68.903 68.868 -0.084 0.000 0.877 129 T HN -0.054 nan 8.240 nan 0.000 0.457 130 F N -0.335 119.604 119.950 -0.019 0.000 2.645 130 F HA 0.571 5.098 4.527 -0.000 0.000 0.310 130 F C -0.468 175.359 175.800 0.044 0.000 1.102 130 F CA -1.789 56.235 58.000 0.040 0.000 0.952 130 F CB 1.548 40.598 39.000 0.084 0.000 1.326 130 F HN -0.081 nan 8.300 nan 0.000 0.456 131 I N -1.112 119.636 120.570 0.296 0.000 3.100 131 I HA 0.679 4.849 4.170 -0.000 0.000 0.312 131 I C -2.703 173.533 176.117 0.198 0.000 1.063 131 I CA -3.066 58.349 61.300 0.192 0.000 1.031 131 I CB 1.443 39.522 38.000 0.132 0.000 1.243 131 I HN 0.213 nan 8.210 nan 0.000 0.483 132 P HA -0.039 nan 4.420 nan 0.000 0.252 132 P C 0.412 177.765 177.300 0.089 0.000 1.147 132 P CA 0.384 63.551 63.100 0.112 0.000 0.779 132 P CB 0.185 31.919 31.700 0.057 0.000 0.733 133 L N 3.575 124.856 121.223 0.096 0.000 2.187 133 L HA -0.227 4.113 4.340 -0.000 0.000 0.213 133 L C 2.240 179.127 176.870 0.028 0.000 1.100 133 L CA 2.233 57.123 54.840 0.084 0.000 0.765 133 L CB -1.165 40.941 42.059 0.078 0.000 0.904 133 L HN 0.373 nan 8.230 nan 0.000 0.437 134 S N -1.179 114.412 115.700 -0.182 0.000 2.547 134 S HA -0.054 4.416 4.470 -0.000 0.000 0.235 134 S C 2.011 176.571 174.600 -0.066 0.000 0.980 134 S CA 0.604 58.520 58.200 -0.473 0.000 0.941 134 S CB -0.859 61.859 63.200 -0.803 0.000 0.763 134 S HN 0.424 nan 8.310 nan 0.000 0.532 135 G N 1.131 109.940 108.800 0.015 0.000 2.598 135 G HA2 0.330 4.289 3.960 -0.000 0.000 0.215 135 G HA3 0.330 4.289 3.960 -0.000 0.000 0.215 135 G C 0.533 175.506 174.900 0.123 0.000 1.131 135 G CA 0.171 45.343 45.100 0.120 0.000 0.785 135 G HN 0.692 nan 8.290 nan 0.000 0.539 136 G N -0.072 108.746 108.800 0.030 0.000 2.347 136 G HA2 0.426 4.386 3.960 -0.000 0.000 0.314 136 G HA3 0.426 4.386 3.960 -0.000 0.000 0.314 136 G C 0.706 175.460 174.900 -0.244 0.000 1.126 136 G CA -0.682 44.376 45.100 -0.071 0.000 0.929 136 G HN 0.140 nan 8.290 nan 0.000 0.441 137 I N 1.926 122.158 120.570 -0.564 0.000 2.286 137 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 137 I C 2.191 178.141 176.117 -0.278 0.000 1.115 137 I CA 1.697 62.547 61.300 -0.751 0.000 1.392 137 I CB 0.191 37.640 38.000 -0.918 0.000 1.065 137 I HN 0.591 nan 8.210 nan 0.000 0.418 138 D N 0.238 120.526 120.400 -0.187 0.000 2.219 138 D HA -0.149 4.490 4.640 -0.000 0.000 0.205 138 D C 2.037 178.356 176.300 0.032 0.000 0.970 138 D CA 1.025 54.980 54.000 -0.075 0.000 0.851 138 D CB -0.809 39.942 40.800 -0.081 0.000 0.943 138 D HN 0.301 nan 8.370 nan 0.000 0.488 139 V N 0.523 120.455 119.914 0.030 0.000 2.379 139 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 139 V C 2.787 179.026 176.094 0.240 0.000 1.044 139 V CA 1.017 63.386 62.300 0.115 0.000 1.036 139 V CB -0.207 31.679 31.823 0.104 0.000 0.664 139 V HN 0.116 nan 8.190 nan 0.000 0.453 140 V N 0.475 120.512 119.914 0.206 0.000 2.295 140 V HA -0.245 3.874 4.120 -0.000 0.000 0.246 140 V C 2.712 178.958 176.094 0.254 0.000 1.049 140 V CA 2.112 64.598 62.300 0.310 0.000 1.024 140 V CB -1.105 30.857 31.823 0.233 0.000 0.648 140 V HN 0.551 nan 8.190 nan 0.000 0.447 141 A N -0.729 122.186 122.820 0.159 0.000 1.969 141 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 141 A C 2.067 179.745 177.584 0.158 0.000 1.169 141 A CA 2.138 54.262 52.037 0.146 0.000 0.635 141 A CB -0.839 18.191 19.000 0.049 0.000 0.810 141 A HN 0.787 nan 8.150 nan 0.000 0.445 142 H N -0.198 118.915 119.070 0.072 0.000 2.293 142 H HA -0.126 4.430 4.556 -0.000 0.000 0.300 142 H C 2.006 177.331 175.328 -0.006 0.000 1.082 142 H CA 1.985 58.051 56.048 0.030 0.000 1.308 142 H CB 0.103 29.901 29.762 0.059 0.000 1.375 142 H HN 0.376 nan 8.280 nan 0.000 0.495 143 E N 0.362 120.750 120.200 0.314 0.000 2.051 143 E HA -0.145 4.204 4.350 -0.000 0.000 0.192 143 E C 2.383 179.061 176.600 0.129 0.000 0.991 143 E CA 0.829 57.425 56.400 0.327 0.000 0.799 143 E CB -0.635 29.248 29.700 0.305 0.000 0.748 143 E HN 0.413 nan 8.360 nan 0.000 0.449 144 L N 1.309 122.584 121.223 0.087 0.000 2.131 144 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 144 L C 2.081 178.824 176.870 -0.212 0.000 1.092 144 L CA 1.715 56.514 54.840 -0.067 0.000 0.759 144 L CB -0.800 41.318 42.059 0.098 0.000 0.903 144 L HN 0.038 nan 8.230 nan 0.000 0.435 145 T N -1.535 112.956 114.554 -0.106 0.000 2.881 145 T HA -0.156 4.194 4.350 -0.000 0.000 0.270 145 T C 1.691 176.243 174.700 -0.246 0.000 1.068 145 T CA 1.161 63.178 62.100 -0.139 0.000 1.131 145 T CB -0.384 68.470 68.868 -0.023 0.000 0.871 145 T HN 0.438 nan 8.240 nan 0.000 0.479 146 H N 1.018 119.959 119.070 -0.215 0.000 2.387 146 H HA 0.115 4.671 4.556 -0.000 0.000 0.299 146 H C 2.560 177.615 175.328 -0.455 0.000 1.090 146 H CA 1.243 57.181 56.048 -0.183 0.000 1.332 146 H CB -0.535 29.242 29.762 0.026 0.000 1.386 146 H HN 0.406 nan 8.280 nan 0.000 0.516 147 A N 0.506 122.793 122.820 -0.889 0.000 1.902 147 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 147 A C 2.851 180.241 177.584 -0.324 0.000 1.181 147 A CA 1.659 52.973 52.037 -1.204 0.000 0.623 147 A CB -0.836 16.906 19.000 -2.097 0.000 0.818 147 A HN 0.218 nan 8.150 nan 0.000 0.443 148 V N -0.324 119.410 119.914 -0.299 0.000 2.295 148 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 148 V C 2.752 178.794 176.094 -0.087 0.000 1.049 148 V CA 2.506 64.688 62.300 -0.197 0.000 1.024 148 V CB -1.329 30.248 31.823 -0.411 0.000 0.648 148 V HN 0.604 nan 8.190 nan 0.000 0.447 149 T N -0.307 114.195 114.554 -0.087 0.000 2.708 149 T HA -0.197 4.153 4.350 -0.000 0.000 0.266 149 T C 1.636 176.344 174.700 0.014 0.000 1.037 149 T CA 1.726 63.808 62.100 -0.030 0.000 1.146 149 T CB -0.427 68.444 68.868 0.006 0.000 0.865 149 T HN 0.464 nan 8.240 nan 0.000 0.435 150 D N 0.078 120.510 120.400 0.054 0.000 2.218 150 D HA -0.053 4.587 4.640 -0.000 0.000 0.204 150 D C 1.424 177.705 176.300 -0.032 0.000 0.976 150 D CA 1.018 55.057 54.000 0.064 0.000 0.853 150 D CB -0.246 40.645 40.800 0.151 0.000 0.939 150 D HN 0.489 nan 8.370 nan 0.000 0.481 151 Y N 0.094 120.404 120.300 0.018 0.000 2.523 151 Y HA 0.000 4.550 4.550 -0.000 0.000 0.279 151 Y C 2.134 178.020 175.900 -0.023 0.000 1.139 151 Y CA 0.801 58.917 58.100 0.027 0.000 1.296 151 Y CB 0.336 38.829 38.460 0.055 0.000 1.045 151 Y HN 0.027 nan 8.280 nan 0.000 0.538 152 T N -4.256 110.333 114.554 0.058 0.000 2.818 152 T HA 0.320 4.670 4.350 -0.000 0.000 0.177 152 T C 2.179 176.855 174.700 -0.040 0.000 0.760 152 T CA 0.364 62.451 62.100 -0.022 0.000 1.490 152 T CB -0.839 67.968 68.868 -0.102 0.000 2.555 152 T HN -0.064 nan 8.240 nan 0.000 0.410 153 A N 1.198 123.984 122.820 -0.057 0.000 1.917 153 A HA 0.303 4.623 4.320 -0.000 0.000 0.219 153 A C 2.272 179.840 177.584 -0.027 0.000 1.182 153 A CA 2.344 54.355 52.037 -0.043 0.000 0.633 153 A CB -1.819 17.159 19.000 -0.037 0.000 0.819 153 A HN 2.109 nan 8.150 nan 0.000 0.448 154 G N -1.764 107.024 108.800 -0.021 0.000 2.147 154 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 154 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 154 G C 0.056 174.946 174.900 -0.017 0.000 1.005 154 G CA 0.160 45.255 45.100 -0.009 0.000 0.713 154 G HN 0.615 nan 8.290 nan 0.000 0.515 155 L N 0.846 122.040 121.223 -0.048 0.000 2.640 155 L HA 0.126 4.466 4.340 -0.000 0.000 0.280 155 L C 1.826 178.616 176.870 -0.134 0.000 1.229 155 L CA 0.255 55.047 54.840 -0.079 0.000 0.919 155 L CB 0.143 42.145 42.059 -0.095 0.000 1.168 155 L HN 0.435 nan 8.230 nan 0.000 0.496 156 I N 0.247 120.786 120.570 -0.052 0.000 2.696 156 I HA -0.000 4.170 4.170 -0.000 0.000 0.284 156 I C -0.208 175.883 176.117 -0.044 0.000 1.129 156 I CA -0.334 60.976 61.300 0.016 0.000 1.410 156 I CB 0.242 38.272 38.000 0.050 0.000 1.399 156 I HN 0.357 nan 8.210 nan 0.000 0.579 157 Y N 4.529 124.842 120.300 0.021 0.000 3.028 157 Y HA 0.180 4.730 4.550 0.000 0.000 0.381 157 Y C 0.329 176.239 175.900 0.016 0.000 1.139 157 Y CA -0.112 57.996 58.100 0.014 0.000 2.013 157 Y CB -0.761 37.694 38.460 -0.009 0.000 2.146 157 Y HN 0.615 nan 8.280 nan 0.000 0.412 158 Q N -1.142 118.713 119.800 0.092 0.000 2.426 158 Q HA 0.400 4.740 4.340 -0.000 0.000 0.278 158 Q C -0.540 175.488 176.000 0.047 0.000 1.007 158 Q CA -1.159 54.690 55.803 0.077 0.000 0.850 158 Q CB 1.674 30.456 28.738 0.073 0.000 1.427 158 Q HN 0.206 nan 8.270 nan 0.000 0.391 159 N N 1.037 119.764 118.700 0.046 0.000 1.324 159 N HA -0.283 4.457 4.740 -0.000 0.000 0.111 159 N C 0.530 176.046 175.510 0.010 0.000 0.839 159 N CA 1.446 54.504 53.050 0.013 0.000 0.856 159 N CB -0.773 37.706 38.487 -0.013 0.000 0.936 159 N HN 0.919 nan 8.380 nan 0.000 0.657 160 E N 0.482 120.648 120.200 -0.056 0.000 2.110 160 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 160 E C 1.915 178.610 176.600 0.158 0.000 0.988 160 E CA 1.778 58.138 56.400 -0.067 0.000 0.804 160 E CB -0.165 29.366 29.700 -0.281 0.000 0.745 160 E HN 0.612 nan 8.360 nan 0.000 0.458 161 S N -0.037 115.715 115.700 0.087 0.000 2.402 161 S HA -0.075 4.395 4.470 -0.000 0.000 0.229 161 S C 2.146 176.772 174.600 0.042 0.000 1.021 161 S CA 0.970 59.219 58.200 0.081 0.000 0.974 161 S CB -0.396 62.823 63.200 0.031 0.000 0.800 161 S HN 0.289 nan 8.310 nan 0.000 0.484 162 G N 1.087 109.901 108.800 0.022 0.000 2.421 162 G HA2 0.227 4.186 3.960 -0.000 0.000 0.217 162 G HA3 0.227 4.186 3.960 -0.000 0.000 0.217 162 G C 1.595 176.516 174.900 0.035 0.000 1.143 162 G CA 0.533 45.609 45.100 -0.040 0.000 0.784 162 G HN 0.740 nan 8.290 nan 0.000 0.541 163 A N 0.759 123.672 122.820 0.153 0.000 1.930 163 A HA 0.127 4.447 4.320 -0.000 0.000 0.217 163 A C 2.334 180.061 177.584 0.238 0.000 1.175 163 A CA 0.946 53.129 52.037 0.243 0.000 0.627 163 A CB -0.277 18.989 19.000 0.443 0.000 0.815 163 A HN 0.362 nan 8.150 nan 0.000 0.443 164 I N -0.062 120.665 120.570 0.261 0.000 2.252 164 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 164 I C 2.492 178.676 176.117 0.111 0.000 1.102 164 I CA 1.284 62.689 61.300 0.174 0.000 1.385 164 I CB -0.418 37.691 38.000 0.181 0.000 1.064 164 I HN 0.380 nan 8.210 nan 0.000 0.414 165 N N 1.027 119.754 118.700 0.044 0.000 2.069 165 N HA -0.224 4.516 4.740 -0.000 0.000 0.191 165 N C 1.749 177.310 175.510 0.086 0.000 1.031 165 N CA 1.639 54.682 53.050 -0.012 0.000 0.852 165 N CB -0.050 38.272 38.487 -0.276 0.000 1.018 165 N HN 0.258 nan 8.380 nan 0.000 0.423 166 E N 0.610 120.888 120.200 0.131 0.000 2.072 166 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 166 E C 1.917 178.613 176.600 0.160 0.000 0.985 166 E CA 0.975 57.503 56.400 0.213 0.000 0.801 166 E CB -0.547 29.270 29.700 0.195 0.000 0.750 166 E HN 0.460 nan 8.360 nan 0.000 0.452 167 A N 1.344 124.242 122.820 0.130 0.000 1.902 167 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 167 A C 2.356 179.972 177.584 0.053 0.000 1.181 167 A CA 1.088 53.181 52.037 0.093 0.000 0.623 167 A CB -0.684 18.355 19.000 0.064 0.000 0.818 167 A HN 0.176 nan 8.150 nan 0.000 0.443 168 I N -0.352 120.273 120.570 0.092 0.000 2.208 168 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 168 I C 2.644 178.831 176.117 0.117 0.000 1.097 168 I CA 1.520 62.916 61.300 0.160 0.000 1.363 168 I CB -0.279 37.875 38.000 0.258 0.000 1.051 168 I HN 0.243 nan 8.210 nan 0.000 0.413 169 S N 0.169 115.802 115.700 -0.111 0.000 2.383 169 S HA -0.172 4.297 4.470 -0.000 0.000 0.227 169 S C 1.552 176.070 174.600 -0.136 0.000 1.026 169 S CA 1.235 59.187 58.200 -0.413 0.000 0.981 169 S CB -0.201 62.144 63.200 -1.425 0.000 0.818 169 S HN 0.419 nan 8.310 nan 0.000 0.472 170 D N 1.235 121.681 120.400 0.076 0.000 2.149 170 D HA 0.045 4.685 4.640 -0.000 0.000 0.201 170 D C 1.828 178.160 176.300 0.053 0.000 0.972 170 D CA 0.660 54.785 54.000 0.208 0.000 0.835 170 D CB -0.249 40.671 40.800 0.199 0.000 0.966 170 D HN 0.345 nan 8.370 nan 0.000 0.476 171 I N -0.046 120.491 120.570 -0.055 0.000 2.142 171 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 171 I C 1.952 177.874 176.117 -0.325 0.000 1.078 171 I CA 0.970 62.127 61.300 -0.239 0.000 1.343 171 I CB -0.202 37.496 38.000 -0.502 0.000 1.046 171 I HN -0.095 nan 8.210 nan 0.000 0.405 172 F N 0.742 120.672 119.950 -0.033 0.000 2.325 172 F HA 0.008 4.535 4.527 -0.000 0.000 0.299 172 F C 2.445 178.149 175.800 -0.160 0.000 1.090 172 F CA 1.043 58.996 58.000 -0.078 0.000 1.392 172 F CB -1.117 37.914 39.000 0.050 0.000 1.053 172 F HN -0.005 nan 8.300 nan 0.000 0.521 173 G N -0.924 107.910 108.800 0.056 0.000 2.408 173 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 173 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 173 G C 1.782 176.637 174.900 -0.076 0.000 1.150 173 G CA 1.438 46.551 45.100 0.022 0.000 0.776 173 G HN 0.268 nan 8.290 nan 0.000 0.542 174 T N 1.212 115.712 114.554 -0.091 0.000 2.777 174 T HA 0.024 4.374 4.350 -0.000 0.000 0.266 174 T C 2.423 177.042 174.700 -0.135 0.000 1.040 174 T CA 0.646 62.653 62.100 -0.155 0.000 1.141 174 T CB -0.171 68.584 68.868 -0.189 0.000 0.868 174 T HN 0.133 nan 8.240 nan 0.000 0.444 175 L N 0.711 121.823 121.223 -0.185 0.000 2.131 175 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 175 L C 2.563 179.266 176.870 -0.278 0.000 1.092 175 L CA 0.745 55.478 54.840 -0.177 0.000 0.759 175 L CB -0.560 41.391 42.059 -0.181 0.000 0.903 175 L HN 0.155 nan 8.230 nan 0.000 0.435 176 V N -0.160 119.490 119.914 -0.441 0.000 2.427 176 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 176 V C 2.451 178.475 176.094 -0.117 0.000 1.051 176 V CA 1.790 63.840 62.300 -0.418 0.000 1.048 176 V CB -0.311 31.298 31.823 -0.357 0.000 0.666 176 V HN 0.486 nan 8.190 nan 0.000 0.456 177 E N -0.333 119.769 120.200 -0.164 0.000 2.077 177 E HA -0.235 4.114 4.350 -0.000 0.000 0.193 177 E C 2.064 178.527 176.600 -0.229 0.000 0.989 177 E CA 1.562 57.831 56.400 -0.218 0.000 0.800 177 E CB -0.156 29.356 29.700 -0.314 0.000 0.746 177 E HN 0.577 nan 8.360 nan 0.000 0.452 178 F N -0.480 119.361 119.950 -0.181 0.000 2.186 178 F HA -0.136 4.390 4.527 -0.000 0.000 0.299 178 F C 2.180 177.955 175.800 -0.041 0.000 1.090 178 F CA 1.287 59.204 58.000 -0.139 0.000 1.307 178 F CB -0.530 38.359 39.000 -0.184 0.000 1.019 178 F HN 0.176 nan 8.300 nan 0.000 0.489 179 Y N 0.688 121.023 120.300 0.059 0.000 2.128 179 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 179 Y C 2.278 178.202 175.900 0.041 0.000 1.154 179 Y CA 1.444 59.584 58.100 0.066 0.000 1.149 179 Y CB -0.729 37.781 38.460 0.083 0.000 0.976 179 Y HN -0.040 nan 8.280 nan 0.000 0.505 180 A N 0.131 122.929 122.820 -0.037 0.000 2.168 180 A HA -0.074 4.246 4.320 -0.000 0.000 0.215 180 A C 1.124 178.648 177.584 -0.100 0.000 1.152 180 A CA 0.896 52.874 52.037 -0.097 0.000 0.716 180 A CB -0.894 18.130 19.000 0.039 0.000 0.794 180 A HN 0.702 nan 8.150 nan 0.000 0.465 181 N N -0.786 117.856 118.700 -0.098 0.000 2.725 181 N HA -0.192 4.548 4.740 -0.000 0.000 0.251 181 N C -0.364 175.085 175.510 -0.101 0.000 1.031 181 N CA 1.411 54.405 53.050 -0.094 0.000 0.720 181 N CB -1.571 36.878 38.487 -0.065 0.000 0.930 181 N HN 0.778 nan 8.380 nan 0.000 0.543 182 K N 0.165 120.486 120.400 -0.132 0.000 2.478 182 K HA 0.424 4.743 4.320 -0.000 0.000 0.236 182 K C -0.165 176.341 176.600 -0.157 0.000 1.021 182 K CA -0.828 55.397 56.287 -0.104 0.000 1.010 182 K CB 0.467 32.936 32.500 -0.052 0.000 1.331 182 K HN 0.105 nan 8.250 nan 0.000 0.470 183 N N 2.081 120.695 118.700 -0.142 0.000 2.705 183 N HA -0.113 4.626 4.740 -0.000 0.000 0.255 183 N C -2.286 173.061 175.510 -0.272 0.000 1.008 183 N CA 0.682 53.640 53.050 -0.154 0.000 0.742 183 N CB -1.008 37.416 38.487 -0.104 0.000 0.906 183 N HN 0.639 nan 8.380 nan 0.000 0.541 184 P HA 0.181 nan 4.420 nan 0.000 0.272 184 P C -0.040 176.817 177.300 -0.739 0.000 1.223 184 P CA 0.448 63.017 63.100 -0.884 0.000 0.784 184 P CB 0.848 31.591 31.700 -1.595 0.000 0.923 185 D N -0.296 119.662 120.400 -0.736 0.000 2.851 185 D HA 0.259 4.899 4.640 -0.000 0.000 0.339 185 D C -1.270 174.883 176.300 -0.245 0.000 1.347 185 D CA -0.584 53.262 54.000 -0.255 0.000 0.888 185 D CB -0.193 40.562 40.800 -0.075 0.000 1.431 185 D HN 0.263 nan 8.370 nan 0.000 0.509 186 W N 0.200 121.581 121.300 0.134 0.000 2.764 186 W HA 0.375 5.035 4.660 -0.000 0.000 0.427 186 W C -0.196 176.347 176.519 0.041 0.000 0.896 186 W CA -0.413 57.016 57.345 0.140 0.000 2.307 186 W CB 0.602 30.167 29.460 0.175 0.000 1.192 186 W HN 0.055 nan 8.180 nan 0.000 0.731 187 E N 0.654 120.934 120.200 0.134 0.000 2.232 187 E HA 0.439 4.789 4.350 -0.000 0.000 0.264 187 E C -0.269 176.352 176.600 0.035 0.000 0.973 187 E CA -0.835 55.623 56.400 0.096 0.000 0.849 187 E CB 2.314 32.063 29.700 0.082 0.000 1.198 187 E HN -0.191 nan 8.360 nan 0.000 0.407 188 I N 0.470 121.046 120.570 0.010 0.000 2.389 188 I HA 0.250 4.420 4.170 -0.000 0.000 0.288 188 I C 1.085 177.162 176.117 -0.068 0.000 0.999 188 I CA -0.238 61.046 61.300 -0.027 0.000 1.129 188 I CB 0.605 38.592 38.000 -0.022 0.000 1.288 188 I HN 0.785 nan 8.210 nan 0.000 0.444 189 G N 5.374 114.156 108.800 -0.030 0.000 2.153 189 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.252 189 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.252 189 G C 0.969 175.905 174.900 0.060 0.000 0.994 189 G CA 0.621 45.738 45.100 0.028 0.000 0.698 189 G HN 0.773 nan 8.290 nan 0.000 0.521 190 E N 0.657 120.870 120.200 0.023 0.000 2.265 190 E HA -0.113 4.237 4.350 -0.000 0.000 0.196 190 E C 1.220 177.860 176.600 0.066 0.000 0.996 190 E CA 1.536 57.970 56.400 0.057 0.000 0.832 190 E CB -0.313 29.409 29.700 0.036 0.000 0.756 190 E HN 0.436 nan 8.360 nan 0.000 0.491 191 D N 0.812 121.240 120.400 0.047 0.000 2.317 191 D HA -0.047 4.593 4.640 -0.000 0.000 0.211 191 D C 1.776 178.129 176.300 0.088 0.000 0.966 191 D CA 1.369 55.396 54.000 0.045 0.000 0.876 191 D CB 0.573 41.381 40.800 0.012 0.000 0.927 191 D HN 0.347 nan 8.370 nan 0.000 0.519 192 V N -2.980 117.025 119.914 0.152 0.000 3.432 192 V HA 0.245 4.365 4.120 -0.000 0.000 0.298 192 V C 0.187 176.457 176.094 0.294 0.000 1.464 192 V CA -0.668 61.769 62.300 0.227 0.000 1.046 192 V CB -0.674 31.319 31.823 0.283 0.000 0.887 192 V HN -0.131 nan 8.190 nan 0.000 0.441 193 Y N 3.671 123.971 120.300 -0.000 0.000 2.319 193 Y HA 0.456 5.005 4.550 -0.000 0.000 0.328 193 Y C 1.327 177.082 175.900 -0.242 0.000 1.133 193 Y CA 0.228 58.142 58.100 -0.309 0.000 1.265 193 Y CB 0.808 39.081 38.460 -0.312 0.000 1.218 193 Y HN 0.594 nan 8.280 nan 0.000 0.508 194 T N 5.649 119.713 114.554 -0.817 0.000 2.710 194 T HA -0.137 4.213 4.350 -0.000 0.000 0.478 194 T C -1.676 172.865 174.700 -0.265 0.000 0.784 194 T CA 0.101 61.846 62.100 -0.591 0.000 2.529 194 T CB -1.015 67.387 68.868 -0.777 0.000 1.603 194 T HN 0.707 nan 8.240 nan 0.000 0.473 195 P HA -0.098 nan 4.420 nan 0.000 0.218 195 P C 1.626 178.886 177.300 -0.067 0.000 1.146 195 P CA 1.643 64.701 63.100 -0.069 0.000 0.813 195 P CB -0.491 31.193 31.700 -0.028 0.000 0.778 196 G N -0.858 107.888 108.800 -0.090 0.000 3.026 196 G HA2 0.171 4.131 3.960 -0.000 0.000 0.208 196 G HA3 0.171 4.131 3.960 -0.000 0.000 0.208 196 G C 0.495 175.354 174.900 -0.068 0.000 1.169 196 G CA 0.034 45.093 45.100 -0.068 0.000 0.788 196 G HN 0.168 nan 8.290 nan 0.000 0.533 197 I N 0.778 121.297 120.570 -0.084 0.000 2.499 197 I HA 0.345 4.514 4.170 -0.000 0.000 0.288 197 I C -0.430 175.667 176.117 -0.033 0.000 1.048 197 I CA -0.872 60.392 61.300 -0.061 0.000 1.062 197 I CB 1.405 39.353 38.000 -0.087 0.000 1.238 197 I HN -0.221 nan 8.210 nan 0.000 0.426 198 S N 3.021 118.715 115.700 -0.009 0.000 2.616 198 S HA 0.621 5.091 4.470 -0.000 0.000 0.277 198 S C 1.024 175.641 174.600 0.028 0.000 1.234 198 S CA 0.364 58.568 58.200 0.007 0.000 1.028 198 S CB 1.552 64.756 63.200 0.006 0.000 0.988 198 S HN 1.105 nan 8.310 nan 0.000 0.522 199 G N 1.764 110.588 108.800 0.040 0.000 2.184 199 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.264 199 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.264 199 G C -0.133 174.833 174.900 0.110 0.000 0.975 199 G CA 0.500 45.637 45.100 0.061 0.000 0.642 199 G HN 0.801 nan 8.290 nan 0.000 0.536 200 D N -0.023 120.458 120.400 0.135 0.000 2.569 200 D HA 0.801 5.441 4.640 -0.000 0.000 0.266 200 D C 0.429 176.847 176.300 0.197 0.000 1.164 200 D CA 0.148 54.290 54.000 0.237 0.000 1.071 200 D CB 1.342 42.285 40.800 0.239 0.000 1.183 200 D HN 1.046 nan 8.370 nan 0.000 0.613 201 S N -1.763 113.981 115.700 0.074 0.000 2.636 201 S HA 0.256 4.726 4.470 -0.000 0.000 0.268 201 S C 0.290 174.381 174.600 -0.849 0.000 1.159 201 S CA -0.753 57.343 58.200 -0.173 0.000 0.815 201 S CB 0.892 64.064 63.200 -0.047 0.000 1.130 201 S HN 0.330 nan 8.310 nan 0.000 0.471 202 L N 0.727 121.389 121.223 -0.935 0.000 2.072 202 L HA 0.424 4.764 4.340 -0.000 0.000 0.205 202 L C 0.822 177.311 176.870 -0.635 0.000 1.079 202 L CA 1.614 55.831 54.840 -1.038 0.000 0.752 202 L CB -0.511 41.169 42.059 -0.630 0.000 0.906 202 L HN 0.738 nan 8.230 nan 0.000 0.436 203 R N -1.964 118.340 120.500 -0.326 0.000 2.739 203 R HA 0.486 4.826 4.340 -0.000 0.000 0.271 203 R C -1.255 175.123 176.300 0.130 0.000 1.010 203 R CA -0.504 55.576 56.100 -0.032 0.000 0.897 203 R CB 1.824 32.134 30.300 0.017 0.000 1.236 203 R HN -0.018 nan 8.270 nan 0.000 0.466 204 S N 1.026 116.867 115.700 0.235 0.000 2.532 204 S HA 0.354 4.824 4.470 -0.000 0.000 0.299 204 S C 0.498 175.139 174.600 0.069 0.000 1.105 204 S CA -0.631 57.665 58.200 0.161 0.000 1.018 204 S CB 1.392 64.666 63.200 0.125 0.000 1.021 204 S HN 0.671 nan 8.310 nan 0.000 0.483 205 M N 2.894 122.536 119.600 0.069 0.000 2.357 205 M HA 0.017 4.497 4.480 -0.000 0.000 0.266 205 M C 2.302 178.445 176.300 -0.261 0.000 1.095 205 M CA 1.030 56.347 55.300 0.028 0.000 1.156 205 M CB -0.359 32.391 32.600 0.250 0.000 1.365 205 M HN 0.815 nan 8.290 nan 0.000 0.447 206 S N -0.565 114.843 115.700 -0.487 0.000 2.406 206 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 206 S C 0.662 174.859 174.600 -0.672 0.000 1.020 206 S CA 1.172 58.632 58.200 -1.235 0.000 0.965 206 S CB -0.096 62.449 63.200 -1.092 0.000 0.798 206 S HN 0.409 nan 8.310 nan 0.000 0.488 207 D N 0.944 121.139 120.400 -0.341 0.000 2.586 207 D HA 0.420 5.060 4.640 -0.000 0.000 0.254 207 D C -2.487 173.737 176.300 -0.126 0.000 1.248 207 D CA -2.088 51.782 54.000 -0.217 0.000 0.843 207 D CB 1.365 42.045 40.800 -0.201 0.000 1.332 207 D HN -0.060 nan 8.370 nan 0.000 0.523 208 P HA -0.122 nan 4.420 nan 0.000 0.216 208 P C 1.277 178.596 177.300 0.030 0.000 1.150 208 P CA 1.328 64.445 63.100 0.028 0.000 0.843 208 P CB 0.287 32.024 31.700 0.060 0.000 0.787 209 A N 0.028 122.856 122.820 0.013 0.000 2.024 209 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 209 A C 2.220 179.760 177.584 -0.074 0.000 1.164 209 A CA 1.704 53.748 52.037 0.013 0.000 0.643 209 A CB -1.284 17.736 19.000 0.033 0.000 0.806 209 A HN 0.153 nan 8.150 nan 0.000 0.451 210 K N -1.789 118.490 120.400 -0.201 0.000 2.228 210 K HA -0.199 4.121 4.320 -0.000 0.000 0.205 210 K C 0.108 176.361 176.600 -0.578 0.000 1.045 210 K CA 1.654 57.678 56.287 -0.438 0.000 0.931 210 K CB -0.211 31.904 32.500 -0.641 0.000 0.727 210 K HN 0.602 nan 8.250 nan 0.000 0.458 211 Y N -1.080 119.226 120.300 0.009 0.000 2.706 211 Y HA 0.289 4.839 4.550 -0.000 0.000 0.255 211 Y C 0.889 176.799 175.900 0.016 0.000 1.163 211 Y CA -0.216 57.890 58.100 0.010 0.000 1.174 211 Y CB 1.162 39.619 38.460 -0.005 0.000 1.200 211 Y HN 0.194 nan 8.280 nan 0.000 0.544 212 G N -0.113 108.750 108.800 0.104 0.000 2.159 212 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.256 212 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.256 212 G C -0.286 174.671 174.900 0.096 0.000 0.977 212 G CA 0.080 45.233 45.100 0.089 0.000 0.652 212 G HN 0.258 nan 8.290 nan 0.000 0.531 213 D N 1.571 122.040 120.400 0.115 0.000 2.210 213 D HA 0.456 5.096 4.640 -0.000 0.000 0.249 213 D C -1.820 174.561 176.300 0.136 0.000 1.062 213 D CA -1.261 52.812 54.000 0.123 0.000 0.891 213 D CB 1.525 42.406 40.800 0.135 0.000 1.186 213 D HN 0.172 nan 8.370 nan 0.000 0.432 214 P HA 0.049 nan 4.420 nan 0.000 0.268 214 P C -0.230 177.204 177.300 0.223 0.000 1.205 214 P CA -0.117 63.099 63.100 0.194 0.000 0.771 214 P CB 0.792 32.610 31.700 0.197 0.000 0.858 215 D N -0.178 120.401 120.400 0.299 0.000 2.535 215 D HA 0.106 4.746 4.640 -0.000 0.000 0.229 215 D C 0.029 176.672 176.300 0.571 0.000 1.238 215 D CA 0.010 54.231 54.000 0.368 0.000 0.824 215 D CB -0.277 40.754 40.800 0.384 0.000 1.045 215 D HN 0.421 nan 8.370 nan 0.000 0.500 216 H N -0.668 118.589 119.070 0.312 0.000 3.085 216 H HA 0.063 4.619 4.556 -0.000 0.000 0.356 216 H C -0.734 174.717 175.328 0.204 0.000 1.178 216 H CA -0.558 55.616 56.048 0.211 0.000 1.214 216 H CB 1.244 30.943 29.762 -0.105 0.000 1.881 216 H HN -0.182 nan 8.280 nan 0.000 0.538 217 Y N 3.184 123.340 120.300 -0.241 0.000 2.241 217 Y HA -0.268 4.282 4.550 -0.000 0.000 0.286 217 Y C 2.469 178.437 175.900 0.114 0.000 1.166 217 Y CA 2.518 60.624 58.100 0.011 0.000 1.203 217 Y CB 0.045 38.486 38.460 -0.031 0.000 0.977 217 Y HN 0.587 nan 8.280 nan 0.000 0.529 218 S N -0.907 114.970 115.700 0.295 0.000 2.474 218 S HA -0.119 4.351 4.470 -0.000 0.000 0.235 218 S C 1.384 176.011 174.600 0.044 0.000 0.997 218 S CA 1.027 59.312 58.200 0.143 0.000 0.949 218 S CB -0.322 62.969 63.200 0.152 0.000 0.766 218 S HN 0.507 nan 8.310 nan 0.000 0.517 219 K N 1.507 121.962 120.400 0.092 0.000 2.440 219 K HA 0.166 4.486 4.320 -0.000 0.000 0.206 219 K C 0.281 176.922 176.600 0.067 0.000 1.025 219 K CA -0.389 55.945 56.287 0.079 0.000 1.135 219 K CB 0.353 32.932 32.500 0.131 0.000 0.856 219 K HN 0.559 nan 8.250 nan 0.000 0.502 220 R N 0.503 120.989 120.500 -0.023 0.000 2.679 220 R HA -0.003 4.337 4.340 -0.000 0.000 0.268 220 R C -0.609 175.704 176.300 0.022 0.000 1.044 220 R CA -0.339 55.747 56.100 -0.023 0.000 1.105 220 R CB 0.128 30.278 30.300 -0.251 0.000 0.989 220 R HN -0.045 nan 8.270 nan 0.000 0.447 221 Y N 2.473 122.755 120.300 -0.030 0.000 2.359 221 Y HA 0.092 4.642 4.550 -0.000 0.000 0.334 221 Y C 0.698 176.570 175.900 -0.046 0.000 1.058 221 Y CA 0.236 58.327 58.100 -0.016 0.000 1.244 221 Y CB 1.308 39.783 38.460 0.025 0.000 1.187 221 Y HN 0.857 nan 8.280 nan 0.000 0.510 222 T N 1.517 115.689 114.554 -0.636 0.000 3.044 222 T HA 0.367 4.717 4.350 -0.000 0.000 0.260 222 T C 0.921 175.224 174.700 -0.662 0.000 1.019 222 T CA 0.127 61.916 62.100 -0.518 0.000 0.921 222 T CB -0.351 68.338 68.868 -0.298 0.000 1.053 222 T HN 0.737 nan 8.240 nan 0.000 0.533 223 G N 1.662 109.656 108.800 -1.344 0.000 2.486 223 G HA2 0.362 4.322 3.960 -0.000 0.000 0.272 223 G HA3 0.362 4.322 3.960 -0.000 0.000 0.272 223 G C 0.969 175.714 174.900 -0.258 0.000 1.426 223 G CA 0.430 45.103 45.100 -0.711 0.000 1.058 223 G HN 0.413 nan 8.290 nan 0.000 0.531 224 T N -2.884 111.689 114.554 0.032 0.000 3.010 224 T HA 0.237 4.587 4.350 -0.000 0.000 0.257 224 T C 0.886 175.703 174.700 0.195 0.000 1.020 224 T CA -0.023 62.135 62.100 0.096 0.000 0.938 224 T CB 0.046 68.946 68.868 0.052 0.000 1.049 224 T HN 0.456 nan 8.240 nan 0.000 0.522 225 Q N 1.697 121.690 119.800 0.321 0.000 2.432 225 Q HA 0.189 4.529 4.340 -0.000 0.000 0.264 225 Q C 0.001 176.126 176.000 0.208 0.000 1.035 225 Q CA 0.358 56.295 55.803 0.224 0.000 0.908 225 Q CB 0.181 29.015 28.738 0.159 0.000 1.280 225 Q HN 0.363 nan 8.270 nan 0.000 0.455 226 D N 1.452 121.935 120.400 0.138 0.000 2.708 226 D HA -0.239 4.401 4.640 -0.000 0.000 0.236 226 D C -1.095 175.306 176.300 0.168 0.000 1.146 226 D CA 1.112 55.210 54.000 0.164 0.000 0.662 226 D CB -1.582 39.314 40.800 0.160 0.000 1.059 226 D HN 0.854 nan 8.370 nan 0.000 0.428 227 N N -1.114 117.671 118.700 0.142 0.000 2.727 227 N HA -0.147 4.593 4.740 -0.000 0.000 0.249 227 N C 0.826 176.412 175.510 0.125 0.000 1.048 227 N CA 1.798 54.920 53.050 0.119 0.000 0.714 227 N CB -1.309 37.246 38.487 0.114 0.000 0.959 227 N HN 0.994 nan 8.380 nan 0.000 0.544 228 G N -1.687 107.215 108.800 0.170 0.000 2.171 228 G HA2 0.166 4.125 3.960 -0.000 0.000 0.238 228 G HA3 0.166 4.125 3.960 -0.000 0.000 0.238 228 G C 0.837 175.895 174.900 0.264 0.000 1.039 228 G CA 0.556 45.758 45.100 0.169 0.000 0.759 228 G HN 1.647 nan 8.290 nan 0.000 0.501 229 G N -2.072 106.933 108.800 0.342 0.000 2.272 229 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.280 229 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.280 229 G C 1.705 176.711 174.900 0.177 0.000 1.067 229 G CA 1.455 46.724 45.100 0.282 0.000 0.902 229 G HN 2.189 nan 8.290 nan 0.000 0.500 230 V N -3.528 116.443 119.914 0.096 0.000 2.490 230 V HA -0.130 3.990 4.120 -0.000 0.000 0.250 230 V C 2.001 178.058 176.094 -0.061 0.000 1.061 230 V CA 2.557 64.854 62.300 -0.005 0.000 1.064 230 V CB -0.690 31.070 31.823 -0.106 0.000 0.670 230 V HN 0.565 nan 8.190 nan 0.000 0.461 231 H N -0.758 118.409 119.070 0.161 0.000 2.553 231 H HA 0.426 4.982 4.556 -0.000 0.000 0.265 231 H C 1.830 177.227 175.328 0.116 0.000 0.964 231 H CA 0.828 56.964 56.048 0.145 0.000 1.156 231 H CB 0.153 29.981 29.762 0.109 0.000 1.411 231 H HN 0.416 nan 8.280 nan 0.000 0.558 232 I N 0.080 120.767 120.570 0.195 0.000 2.522 232 I HA -0.117 4.053 4.170 -0.000 0.000 0.240 232 I C 1.384 177.618 176.117 0.194 0.000 1.078 232 I CA 0.400 61.788 61.300 0.147 0.000 1.422 232 I CB -0.001 38.029 38.000 0.050 0.000 1.188 232 I HN 0.161 nan 8.210 nan 0.000 0.442 233 N N 1.175 120.019 118.700 0.240 0.000 2.573 233 N HA -0.097 4.643 4.740 -0.000 0.000 0.187 233 N C 1.863 177.605 175.510 0.387 0.000 1.107 233 N CA 1.239 54.485 53.050 0.328 0.000 0.918 233 N CB -0.253 38.433 38.487 0.331 0.000 0.966 233 N HN 0.380 nan 8.380 nan 0.000 0.448 234 S N -0.536 115.332 115.700 0.279 0.000 2.442 234 S HA -0.054 4.416 4.470 -0.000 0.000 0.236 234 S C 2.113 176.802 174.600 0.149 0.000 1.007 234 S CA 0.977 59.303 58.200 0.210 0.000 0.965 234 S CB -0.759 62.556 63.200 0.192 0.000 0.773 234 S HN 0.312 nan 8.310 nan 0.000 0.504 235 G N 2.091 110.991 108.800 0.166 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 1.344 176.306 174.900 0.103 0.000 1.135 235 G CA 0.937 46.113 45.100 0.126 0.000 0.767 235 G HN 0.592 nan 8.290 nan 0.000 0.550 236 I N 0.769 121.433 120.570 0.156 0.000 2.179 236 I HA -0.138 4.032 4.170 -0.000 0.000 0.242 236 I C 2.446 178.546 176.117 -0.028 0.000 1.088 236 I CA 0.655 62.038 61.300 0.138 0.000 1.357 236 I CB -0.169 38.027 38.000 0.326 0.000 1.051 236 I HN 0.072 nan 8.210 nan 0.000 0.409 237 I N 0.760 121.258 120.570 -0.120 0.000 2.353 237 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 237 I C 2.131 178.172 176.117 -0.126 0.000 1.119 237 I CA 1.344 62.537 61.300 -0.177 0.000 1.417 237 I CB -1.607 36.279 38.000 -0.189 0.000 1.078 237 I HN 0.289 nan 8.210 nan 0.000 0.421 238 N N 1.387 120.051 118.700 -0.060 0.000 2.166 238 N HA -0.206 4.534 4.740 -0.000 0.000 0.186 238 N C 1.827 177.290 175.510 -0.080 0.000 1.019 238 N CA 1.107 54.129 53.050 -0.047 0.000 0.856 238 N CB -0.255 38.248 38.487 0.027 0.000 0.993 238 N HN 0.256 nan 8.380 nan 0.000 0.426 239 K N 1.294 121.638 120.400 -0.095 0.000 2.057 239 K HA 0.085 4.405 4.320 -0.000 0.000 0.206 239 K C 1.783 178.271 176.600 -0.187 0.000 1.050 239 K CA 1.283 57.480 56.287 -0.150 0.000 0.935 239 K CB -0.615 31.783 32.500 -0.169 0.000 0.715 239 K HN 0.086 nan 8.250 nan 0.000 0.439 240 A N 0.627 123.300 122.820 -0.245 0.000 1.883 240 A HA -0.094 4.225 4.320 -0.000 0.000 0.217 240 A C 2.402 179.777 177.584 -0.349 0.000 1.186 240 A CA 2.240 54.043 52.037 -0.391 0.000 0.624 240 A CB -1.188 17.374 19.000 -0.730 0.000 0.822 240 A HN 0.437 nan 8.150 nan 0.000 0.444 241 A N -1.567 121.065 122.820 -0.313 0.000 1.902 241 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 241 A C 2.151 179.538 177.584 -0.328 0.000 1.181 241 A CA 1.697 53.521 52.037 -0.355 0.000 0.623 241 A CB -0.829 17.866 19.000 -0.508 0.000 0.818 241 A HN 0.795 nan 8.150 nan 0.000 0.443 242 Y N 0.561 120.590 120.300 -0.452 0.000 2.145 242 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 242 Y C 1.921 177.464 175.900 -0.594 0.000 1.145 242 Y CA 1.880 59.534 58.100 -0.742 0.000 1.148 242 Y CB -0.305 37.763 38.460 -0.654 0.000 0.981 242 Y HN 0.211 nan 8.280 nan 0.000 0.507 243 L N -0.292 120.683 121.223 -0.414 0.000 2.046 243 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 243 L C 2.470 179.121 176.870 -0.364 0.000 1.077 243 L CA 1.529 56.137 54.840 -0.385 0.000 0.747 243 L CB -0.608 41.329 42.059 -0.203 0.000 0.896 243 L HN 0.289 nan 8.230 nan 0.000 0.432 244 I N -0.915 119.481 120.570 -0.290 0.000 2.208 244 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 244 I C 2.825 178.809 176.117 -0.222 0.000 1.097 244 I CA 1.558 62.746 61.300 -0.186 0.000 1.363 244 I CB -0.269 37.686 38.000 -0.075 0.000 1.051 244 I HN 0.238 nan 8.210 nan 0.000 0.413 245 S N -0.193 115.310 115.700 -0.328 0.000 2.362 245 S HA -0.121 4.349 4.470 -0.000 0.000 0.221 245 S C 1.959 176.327 174.600 -0.388 0.000 1.032 245 S CA 0.996 59.013 58.200 -0.304 0.000 0.973 245 S CB 0.072 63.116 63.200 -0.260 0.000 0.849 245 S HN 0.350 nan 8.310 nan 0.000 0.465 246 Q N 0.247 119.643 119.800 -0.674 0.000 2.373 246 Q HA 0.328 4.668 4.340 -0.000 0.000 0.210 246 Q C 1.310 177.037 176.000 -0.455 0.000 0.913 246 Q CA 0.694 56.113 55.803 -0.640 0.000 0.911 246 Q CB -0.144 27.925 28.738 -1.115 0.000 1.040 246 Q HN 0.622 nan 8.270 nan 0.000 0.521 247 G N -0.138 108.400 108.800 -0.436 0.000 2.796 247 G HA2 0.182 4.142 3.960 -0.000 0.000 0.571 247 G HA3 0.182 4.142 3.960 -0.000 0.000 0.571 247 G C 0.046 174.820 174.900 -0.210 0.000 1.370 247 G CA -0.084 44.862 45.100 -0.255 0.000 0.856 247 G HN 0.787 nan 8.290 nan 0.000 0.538 248 G N -2.682 106.055 108.800 -0.105 0.000 2.361 248 G HA2 0.594 4.554 3.960 -0.000 0.000 0.331 248 G HA3 0.594 4.554 3.960 -0.000 0.000 0.331 248 G C -0.670 174.229 174.900 -0.002 0.000 1.324 248 G CA 0.509 45.582 45.100 -0.044 0.000 0.984 248 G HN 1.811 nan 8.290 nan 0.000 0.586 249 T N 0.549 115.118 114.554 0.026 0.000 2.786 249 T HA 0.594 4.944 4.350 -0.000 0.000 0.283 249 T C -0.886 173.875 174.700 0.101 0.000 0.992 249 T CA -0.188 61.942 62.100 0.051 0.000 0.954 249 T CB 1.142 70.024 68.868 0.024 0.000 0.934 249 T HN 0.781 nan 8.240 nan 0.000 0.440 250 H N 2.179 121.253 119.070 0.008 0.000 2.589 250 H HA 0.358 4.914 4.556 -0.000 0.000 0.335 250 H C -0.736 174.659 175.328 0.111 0.000 1.019 250 H CA -0.943 55.103 56.048 -0.003 0.000 1.213 250 H CB 0.155 29.953 29.762 0.061 0.000 1.472 250 H HN 0.664 nan 8.280 nan 0.000 0.508 251 Y N 2.960 123.126 120.300 -0.223 0.000 3.589 251 Y HA -0.245 4.305 4.550 -0.000 0.000 0.218 251 Y C 1.621 177.482 175.900 -0.066 0.000 1.234 251 Y CA 1.688 59.673 58.100 -0.192 0.000 1.576 251 Y CB -1.499 36.809 38.460 -0.253 0.000 1.487 251 Y HN 1.100 nan 8.280 nan 0.000 0.616 252 G N -2.052 106.782 108.800 0.056 0.000 2.184 252 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.264 252 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.264 252 G C -0.085 174.856 174.900 0.068 0.000 0.975 252 G CA 0.033 45.165 45.100 0.054 0.000 0.642 252 G HN 0.695 nan 8.290 nan 0.000 0.536 253 V N 1.512 121.486 119.914 0.100 0.000 2.370 253 V HA 0.629 4.749 4.120 -0.000 0.000 0.279 253 V C 0.513 176.655 176.094 0.079 0.000 1.029 253 V CA -0.268 62.089 62.300 0.095 0.000 0.870 253 V CB 1.709 33.609 31.823 0.128 0.000 0.984 253 V HN 0.300 nan 8.190 nan 0.000 0.451 254 S N 3.877 119.605 115.700 0.048 0.000 2.499 254 S HA 0.647 5.117 4.470 -0.000 0.000 0.279 254 S C -0.294 174.314 174.600 0.015 0.000 1.219 254 S CA -0.481 57.735 58.200 0.027 0.000 1.062 254 S CB 1.502 64.710 63.200 0.013 0.000 0.978 254 S HN 0.490 nan 8.310 nan 0.000 0.489 255 V N 3.709 123.619 119.914 -0.006 0.000 2.531 255 V HA 0.366 4.486 4.120 -0.000 0.000 0.301 255 V C -0.372 175.686 176.094 -0.060 0.000 1.034 255 V CA -0.836 61.446 62.300 -0.031 0.000 0.865 255 V CB 1.905 33.698 31.823 -0.049 0.000 0.995 255 V HN 0.661 nan 8.190 nan 0.000 0.424 256 V N 3.906 123.786 119.914 -0.057 0.000 2.408 256 V HA 0.496 4.616 4.120 -0.000 0.000 0.267 256 V C 1.114 177.149 176.094 -0.099 0.000 1.047 256 V CA -0.126 62.132 62.300 -0.071 0.000 0.937 256 V CB 1.139 32.930 31.823 -0.053 0.000 0.999 256 V HN 0.993 nan 8.190 nan 0.000 0.472 257 G N 3.927 112.648 108.800 -0.132 0.000 2.491 257 G HA2 0.411 4.371 3.960 -0.000 0.000 0.242 257 G HA3 0.411 4.371 3.960 -0.000 0.000 0.242 257 G C 0.578 175.397 174.900 -0.134 0.000 1.266 257 G CA -0.310 44.688 45.100 -0.169 0.000 0.844 257 G HN 0.995 nan 8.290 nan 0.000 0.571 258 I N -0.678 119.812 120.570 -0.133 0.000 4.154 258 I HA 0.548 4.718 4.170 -0.000 0.000 0.334 258 I C 0.766 176.820 176.117 -0.106 0.000 1.371 258 I CA 0.012 61.240 61.300 -0.120 0.000 1.110 258 I CB -0.091 37.831 38.000 -0.131 0.000 1.085 258 I HN 0.941 nan 8.210 nan 0.000 0.398 259 G N 2.038 110.773 108.800 -0.109 0.000 2.663 259 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.686 259 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.686 259 G C 0.115 174.984 174.900 -0.052 0.000 1.246 259 G CA -0.315 44.736 45.100 -0.083 0.000 0.795 259 G HN 0.315 nan 8.290 nan 0.000 0.627 260 R N 0.199 120.669 120.500 -0.051 0.000 2.096 260 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 260 R C 2.034 178.348 176.300 0.024 0.000 1.127 260 R CA 1.765 57.847 56.100 -0.030 0.000 0.968 260 R CB -0.229 29.968 30.300 -0.173 0.000 0.861 260 R HN 0.694 nan 8.270 nan 0.000 0.440 261 D N 1.091 121.507 120.400 0.027 0.000 2.092 261 D HA -0.180 4.460 4.640 -0.000 0.000 0.193 261 D C 1.703 178.079 176.300 0.126 0.000 0.994 261 D CA 1.458 55.501 54.000 0.072 0.000 0.828 261 D CB -0.073 40.755 40.800 0.046 0.000 0.963 261 D HN 0.270 nan 8.370 nan 0.000 0.450 262 K N 0.238 120.699 120.400 0.102 0.000 2.148 262 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 262 K C 2.185 178.919 176.600 0.222 0.000 1.050 262 K CA 0.176 56.562 56.287 0.166 0.000 0.942 262 K CB -0.117 32.386 32.500 0.006 0.000 0.724 262 K HN 0.018 nan 8.250 nan 0.000 0.446 263 L N 0.943 122.258 121.223 0.153 0.000 2.017 263 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 263 L C 2.111 179.144 176.870 0.272 0.000 1.073 263 L CA 2.112 57.059 54.840 0.179 0.000 0.745 263 L CB -0.957 41.124 42.059 0.035 0.000 0.894 263 L HN 0.155 nan 8.230 nan 0.000 0.432 264 G N -0.799 108.153 108.800 0.252 0.000 2.421 264 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 264 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 264 G C 1.677 176.963 174.900 0.644 0.000 1.171 264 G CA 0.840 46.208 45.100 0.446 0.000 0.775 264 G HN 0.416 nan 8.290 nan 0.000 0.543 265 K N -0.164 120.532 120.400 0.494 0.000 2.026 265 K HA 0.024 4.344 4.320 -0.000 0.000 0.208 265 K C 2.468 179.319 176.600 0.419 0.000 1.048 265 K CA 0.993 57.551 56.287 0.452 0.000 0.929 265 K CB -0.251 32.444 32.500 0.325 0.000 0.713 265 K HN 0.320 nan 8.250 nan 0.000 0.439 266 I N -0.039 120.774 120.570 0.404 0.000 2.179 266 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 266 I C 1.977 178.262 176.117 0.281 0.000 1.088 266 I CA 1.331 62.826 61.300 0.324 0.000 1.357 266 I CB -0.174 38.026 38.000 0.334 0.000 1.051 266 I HN 0.037 nan 8.210 nan 0.000 0.409 267 F N -0.536 119.577 119.950 0.271 0.000 2.259 267 F HA -0.198 4.328 4.527 -0.000 0.000 0.298 267 F C 2.377 178.404 175.800 0.378 0.000 1.088 267 F CA 1.218 59.388 58.000 0.284 0.000 1.358 267 F CB -0.662 38.450 39.000 0.187 0.000 1.040 267 F HN 0.032 nan 8.300 nan 0.000 0.505 268 Y N 0.734 121.333 120.300 0.499 0.000 2.200 268 Y HA -0.186 4.364 4.550 -0.000 0.000 0.290 268 Y C 2.705 178.644 175.900 0.066 0.000 1.137 268 Y CA 1.704 59.897 58.100 0.155 0.000 1.163 268 Y CB -0.375 37.962 38.460 -0.205 0.000 0.988 268 Y HN -0.088 nan 8.280 nan 0.000 0.518 269 R N 0.101 120.693 120.500 0.154 0.000 2.066 269 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 269 R C 2.383 178.663 176.300 -0.034 0.000 1.131 269 R CA 1.320 57.439 56.100 0.032 0.000 0.955 269 R CB -0.570 29.805 30.300 0.124 0.000 0.851 269 R HN 0.416 nan 8.270 nan 0.000 0.432 270 A N 1.147 123.991 122.820 0.040 0.000 1.908 270 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 270 A C 2.046 179.613 177.584 -0.028 0.000 1.181 270 A CA 1.365 53.435 52.037 0.054 0.000 0.627 270 A CB -0.654 18.285 19.000 -0.101 0.000 0.818 270 A HN 0.400 nan 8.150 nan 0.000 0.445 271 L N 0.397 121.579 121.223 -0.069 0.000 2.017 271 L HA -0.143 4.196 4.340 -0.000 0.000 0.208 271 L C 2.655 179.396 176.870 -0.214 0.000 1.073 271 L CA 3.044 57.820 54.840 -0.107 0.000 0.745 271 L CB -0.800 41.201 42.059 -0.097 0.000 0.894 271 L HN 0.552 nan 8.230 nan 0.000 0.432 272 T N -4.789 109.544 114.554 -0.369 0.000 3.067 272 T HA 0.000 4.350 4.350 -0.000 0.000 0.257 272 T C 1.657 176.178 174.700 -0.297 0.000 1.105 272 T CA 0.491 62.370 62.100 -0.368 0.000 1.104 272 T CB 0.005 68.545 68.868 -0.546 0.000 0.925 272 T HN 0.365 nan 8.240 nan 0.000 0.498 273 Q N -0.764 118.826 119.800 -0.349 0.000 2.431 273 Q HA 0.250 4.590 4.340 -0.000 0.000 0.244 273 Q C 0.858 176.481 176.000 -0.628 0.000 0.880 273 Q CA 0.696 56.171 55.803 -0.547 0.000 0.954 273 Q CB 0.380 28.621 28.738 -0.828 0.000 1.105 273 Q HN 0.666 nan 8.270 nan 0.000 0.558 274 Y N -0.393 119.852 120.300 -0.091 0.000 2.526 274 Y HA 0.287 4.837 4.550 -0.000 0.000 0.265 274 Y C 0.861 176.716 175.900 -0.076 0.000 1.092 274 Y CA -0.344 57.707 58.100 -0.081 0.000 1.277 274 Y CB 0.741 39.146 38.460 -0.091 0.000 1.228 274 Y HN -0.130 nan 8.280 nan 0.000 0.507 275 L N 1.580 122.832 121.223 0.048 0.000 2.417 275 L HA 0.311 4.651 4.340 -0.000 0.000 0.268 275 L C 0.651 177.520 176.870 -0.002 0.000 1.158 275 L CA -0.096 54.754 54.840 0.017 0.000 0.819 275 L CB 0.831 42.892 42.059 0.003 0.000 1.112 275 L HN 0.169 nan 8.230 nan 0.000 0.458 276 T N -1.411 113.144 114.554 0.003 0.000 2.888 276 T HA 0.417 4.766 4.350 -0.000 0.000 0.288 276 T C -2.212 172.486 174.700 -0.003 0.000 1.063 276 T CA -1.915 60.183 62.100 -0.004 0.000 1.010 276 T CB 1.863 70.732 68.868 0.001 0.000 1.214 276 T HN 0.217 nan 8.240 nan 0.000 0.533 277 P HA -0.061 nan 4.420 nan 0.000 0.217 277 P C 1.162 178.464 177.300 0.003 0.000 1.148 277 P CA 1.502 64.600 63.100 -0.002 0.000 0.828 277 P CB -0.093 31.608 31.700 0.001 0.000 0.783 278 T N -6.096 108.462 114.554 0.007 0.000 3.228 278 T HA 0.269 4.619 4.350 -0.000 0.000 0.278 278 T C 0.452 175.163 174.700 0.019 0.000 1.014 278 T CA -0.424 61.683 62.100 0.012 0.000 0.904 278 T CB -0.680 68.193 68.868 0.008 0.000 1.110 278 T HN -0.203 nan 8.240 nan 0.000 0.541 279 S N 3.828 119.542 115.700 0.024 0.000 2.558 279 S HA 0.286 4.756 4.470 -0.000 0.000 0.288 279 S C 0.595 175.237 174.600 0.070 0.000 1.318 279 S CA -0.466 57.754 58.200 0.034 0.000 1.056 279 S CB 0.127 63.346 63.200 0.032 0.000 0.853 279 S HN 0.888 nan 8.310 nan 0.000 0.505 280 N N 0.899 119.645 118.700 0.075 0.000 2.671 280 N HA 0.422 5.162 4.740 -0.000 0.000 0.303 280 N C 0.365 176.029 175.510 0.257 0.000 1.277 280 N CA -0.883 52.246 53.050 0.130 0.000 0.933 280 N CB -0.222 38.295 38.487 0.049 0.000 1.190 280 N HN 0.271 nan 8.380 nan 0.000 0.600 281 F N -0.457 119.505 119.950 0.020 0.000 2.126 281 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 281 F C 2.737 178.461 175.800 -0.128 0.000 1.096 281 F CA 1.187 59.184 58.000 -0.004 0.000 1.255 281 F CB -1.207 37.805 39.000 0.021 0.000 0.997 281 F HN 0.608 nan 8.300 nan 0.000 0.479 282 S N -0.439 115.288 115.700 0.045 0.000 2.370 282 S HA -0.238 4.232 4.470 -0.000 0.000 0.226 282 S C 1.954 176.476 174.600 -0.131 0.000 1.033 282 S CA 1.577 59.720 58.200 -0.095 0.000 1.011 282 S CB -0.252 62.895 63.200 -0.088 0.000 0.852 282 S HN 0.517 nan 8.310 nan 0.000 0.457 283 Q N -0.068 119.690 119.800 -0.071 0.000 2.167 283 Q HA -0.014 4.326 4.340 -0.000 0.000 0.202 283 Q C 2.147 178.062 176.000 -0.142 0.000 0.970 283 Q CA 1.210 56.958 55.803 -0.092 0.000 0.855 283 Q CB -0.269 28.446 28.738 -0.039 0.000 0.911 283 Q HN 0.504 nan 8.270 nan 0.000 0.438 284 L N 0.967 122.114 121.223 -0.128 0.000 2.093 284 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 284 L C 2.302 178.896 176.870 -0.459 0.000 1.085 284 L CA 1.739 56.465 54.840 -0.190 0.000 0.755 284 L CB -0.408 41.607 42.059 -0.073 0.000 0.904 284 L HN 0.052 nan 8.230 nan 0.000 0.435 285 R N -0.354 119.740 120.500 -0.676 0.000 2.083 285 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 285 R C 2.131 178.069 176.300 -0.603 0.000 1.137 285 R CA 1.586 57.019 56.100 -1.113 0.000 0.951 285 R CB -0.463 29.300 30.300 -0.894 0.000 0.851 285 R HN 0.505 nan 8.270 nan 0.000 0.434 286 A N 0.700 123.286 122.820 -0.390 0.000 1.902 286 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 286 A C 2.362 179.752 177.584 -0.324 0.000 1.181 286 A CA 1.682 53.541 52.037 -0.296 0.000 0.623 286 A CB -0.717 18.149 19.000 -0.224 0.000 0.818 286 A HN 0.565 nan 8.150 nan 0.000 0.443 287 A N -0.168 122.471 122.820 -0.303 0.000 1.902 287 A HA 0.174 4.494 4.320 -0.000 0.000 0.217 287 A C 2.501 179.920 177.584 -0.274 0.000 1.181 287 A CA 2.063 53.931 52.037 -0.282 0.000 0.623 287 A CB -0.979 17.950 19.000 -0.119 0.000 0.818 287 A HN 1.027 nan 8.150 nan 0.000 0.443 288 A N -0.599 122.035 122.820 -0.310 0.000 1.898 288 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 288 A C 2.224 179.720 177.584 -0.147 0.000 1.181 288 A CA 1.729 53.608 52.037 -0.263 0.000 0.620 288 A CB -0.906 17.932 19.000 -0.270 0.000 0.819 288 A HN 0.377 nan 8.150 nan 0.000 0.442 289 V N -0.107 119.696 119.914 -0.184 0.000 2.343 289 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 289 V C 2.748 178.765 176.094 -0.128 0.000 1.051 289 V CA 2.352 64.583 62.300 -0.115 0.000 1.036 289 V CB -0.736 31.005 31.823 -0.137 0.000 0.654 289 V HN 0.701 nan 8.190 nan 0.000 0.451 290 Q N 0.335 119.991 119.800 -0.241 0.000 2.119 290 Q HA -0.142 4.198 4.340 -0.000 0.000 0.201 290 Q C 2.306 178.197 176.000 -0.182 0.000 0.972 290 Q CA 2.179 57.798 55.803 -0.308 0.000 0.847 290 Q CB -0.414 27.927 28.738 -0.661 0.000 0.903 290 Q HN 0.612 nan 8.270 nan 0.000 0.433 291 S N -0.033 115.604 115.700 -0.105 0.000 2.355 291 S HA -0.085 4.384 4.470 -0.000 0.000 0.222 291 S C 1.912 176.542 174.600 0.050 0.000 1.031 291 S CA 0.975 59.224 58.200 0.082 0.000 0.993 291 S CB -0.561 62.706 63.200 0.110 0.000 0.859 291 S HN 0.600 nan 8.310 nan 0.000 0.453 292 A N 1.207 124.067 122.820 0.067 0.000 1.930 292 A HA -0.087 4.232 4.320 -0.000 0.000 0.217 292 A C 2.288 179.941 177.584 0.114 0.000 1.175 292 A CA 1.907 54.047 52.037 0.171 0.000 0.627 292 A CB -1.206 17.919 19.000 0.208 0.000 0.815 292 A HN 0.467 nan 8.150 nan 0.000 0.443 293 T N 0.400 114.978 114.554 0.040 0.000 2.746 293 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 293 T C 1.481 176.176 174.700 -0.008 0.000 1.039 293 T CA 1.546 63.657 62.100 0.019 0.000 1.142 293 T CB -0.410 68.446 68.868 -0.020 0.000 0.866 293 T HN 0.483 nan 8.240 nan 0.000 0.444 294 D N 1.206 121.595 120.400 -0.018 0.000 2.117 294 D HA -0.022 4.618 4.640 -0.000 0.000 0.197 294 D C 2.062 178.296 176.300 -0.110 0.000 0.987 294 D CA 0.880 54.866 54.000 -0.024 0.000 0.829 294 D CB -0.316 40.505 40.800 0.036 0.000 0.961 294 D HN 0.339 nan 8.370 nan 0.000 0.460 295 L N -1.236 119.844 121.223 -0.238 0.000 2.209 295 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 295 L C 1.150 177.553 176.870 -0.779 0.000 1.094 295 L CA 0.792 55.276 54.840 -0.593 0.000 0.790 295 L CB -0.023 41.474 42.059 -0.936 0.000 0.932 295 L HN 0.058 nan 8.230 nan 0.000 0.447 296 Y N -0.886 119.436 120.300 0.036 0.000 2.610 296 Y HA 0.509 5.059 4.550 -0.000 0.000 0.254 296 Y C 0.908 176.819 175.900 0.018 0.000 1.110 296 Y CA -0.300 57.816 58.100 0.027 0.000 1.238 296 Y CB 0.496 38.973 38.460 0.028 0.000 1.322 296 Y HN 0.032 nan 8.280 nan 0.000 0.547 297 G N 0.666 109.528 108.800 0.102 0.000 2.788 297 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 297 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 297 G C 0.652 175.591 174.900 0.066 0.000 1.147 297 G CA -0.186 44.955 45.100 0.069 0.000 0.755 297 G HN 0.432 nan 8.290 nan 0.000 0.634 298 S N -0.735 114.986 115.700 0.035 0.000 2.442 298 S HA -0.053 4.417 4.470 -0.000 0.000 0.236 298 S C 1.971 176.587 174.600 0.026 0.000 1.007 298 S CA 2.235 60.449 58.200 0.023 0.000 0.965 298 S CB -0.177 63.027 63.200 0.006 0.000 0.773 298 S HN 2.239 nan 8.310 nan 0.000 0.504 299 T N 0.128 114.701 114.554 0.030 0.000 3.176 299 T HA 0.354 4.704 4.350 -0.000 0.000 0.263 299 T C 0.533 175.251 174.700 0.030 0.000 1.021 299 T CA -0.070 62.045 62.100 0.025 0.000 0.905 299 T CB -0.297 68.582 68.868 0.018 0.000 1.057 299 T HN 0.466 nan 8.240 nan 0.000 0.558 300 S N 0.584 116.313 115.700 0.048 0.000 2.614 300 S HA 0.260 4.730 4.470 -0.000 0.000 0.265 300 S C 1.238 175.849 174.600 0.018 0.000 1.303 300 S CA -0.550 57.678 58.200 0.046 0.000 1.000 300 S CB 1.511 64.772 63.200 0.103 0.000 0.935 300 S HN 0.227 nan 8.310 nan 0.000 0.551 301 Q N 0.504 120.296 119.800 -0.013 0.000 2.230 301 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 301 Q C 1.512 177.487 176.000 -0.041 0.000 0.963 301 Q CA 1.779 57.563 55.803 -0.031 0.000 0.866 301 Q CB -0.488 28.218 28.738 -0.052 0.000 0.931 301 Q HN 0.843 nan 8.270 nan 0.000 0.452 302 E N -0.749 119.410 120.200 -0.068 0.000 2.051 302 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 302 E C 1.945 178.570 176.600 0.041 0.000 0.991 302 E CA 1.471 57.829 56.400 -0.071 0.000 0.799 302 E CB -0.335 29.242 29.700 -0.205 0.000 0.748 302 E HN 0.190 nan 8.360 nan 0.000 0.449 303 V N 0.839 120.797 119.914 0.074 0.000 2.427 303 V HA -0.238 3.881 4.120 -0.000 0.000 0.248 303 V C 2.136 178.259 176.094 0.049 0.000 1.051 303 V CA 1.686 64.030 62.300 0.073 0.000 1.048 303 V CB -0.757 31.103 31.823 0.062 0.000 0.666 303 V HN 0.341 nan 8.190 nan 0.000 0.456 304 A N -0.466 122.373 122.820 0.031 0.000 1.898 304 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 304 A C 2.484 180.085 177.584 0.028 0.000 1.181 304 A CA 2.162 54.213 52.037 0.024 0.000 0.620 304 A CB -0.635 18.371 19.000 0.010 0.000 0.819 304 A HN 0.500 nan 8.150 nan 0.000 0.442 305 S N -0.462 115.247 115.700 0.016 0.000 2.402 305 S HA -0.097 4.373 4.470 -0.000 0.000 0.229 305 S C 1.847 176.473 174.600 0.044 0.000 1.021 305 S CA 1.272 59.476 58.200 0.008 0.000 0.974 305 S CB -0.337 62.847 63.200 -0.027 0.000 0.800 305 S HN 0.334 nan 8.310 nan 0.000 0.484 306 V N 1.879 121.848 119.914 0.092 0.000 2.343 306 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 306 V C 2.259 178.510 176.094 0.261 0.000 1.051 306 V CA 1.600 64.016 62.300 0.192 0.000 1.036 306 V CB -0.488 31.457 31.823 0.203 0.000 0.654 306 V HN 0.418 nan 8.190 nan 0.000 0.451 307 K N -0.693 119.799 120.400 0.154 0.000 2.025 307 K HA -0.175 4.144 4.320 -0.000 0.000 0.207 307 K C 2.385 179.064 176.600 0.132 0.000 1.049 307 K CA 1.224 57.592 56.287 0.135 0.000 0.933 307 K CB -0.225 32.314 32.500 0.064 0.000 0.714 307 K HN 0.350 nan 8.250 nan 0.000 0.438 308 Q N 0.252 120.103 119.800 0.085 0.000 2.050 308 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 308 Q C 2.226 178.265 176.000 0.064 0.000 0.980 308 Q CA 1.679 57.522 55.803 0.066 0.000 0.840 308 Q CB -0.345 28.414 28.738 0.035 0.000 0.898 308 Q HN 0.328 nan 8.270 nan 0.000 0.424 309 A N 0.125 122.960 122.820 0.026 0.000 1.883 309 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 309 A C 1.924 179.445 177.584 -0.105 0.000 1.186 309 A CA 1.470 53.460 52.037 -0.077 0.000 0.624 309 A CB -0.924 17.963 19.000 -0.189 0.000 0.822 309 A HN 0.307 nan 8.150 nan 0.000 0.444 310 F N 0.352 120.314 119.950 0.020 0.000 2.234 310 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 310 F C 2.045 177.845 175.800 -0.001 0.000 1.087 310 F CA 1.417 59.416 58.000 -0.002 0.000 1.340 310 F CB -0.182 38.801 39.000 -0.028 0.000 1.031 310 F HN 0.205 nan 8.300 nan 0.000 0.500 311 D N 0.024 120.528 120.400 0.174 0.000 2.117 311 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 311 D C 2.391 178.770 176.300 0.133 0.000 0.982 311 D CA 1.296 55.369 54.000 0.121 0.000 0.828 311 D CB -0.523 40.337 40.800 0.099 0.000 0.967 311 D HN 0.214 nan 8.370 nan 0.000 0.464 312 A N 0.763 123.672 122.820 0.149 0.000 1.940 312 A HA -0.154 4.165 4.320 -0.000 0.000 0.219 312 A C 2.177 179.961 177.584 0.334 0.000 1.176 312 A CA 1.863 54.046 52.037 0.244 0.000 0.631 312 A CB -0.597 18.549 19.000 0.243 0.000 0.814 312 A HN 0.250 nan 8.150 nan 0.000 0.446 313 V N -3.489 116.530 119.914 0.176 0.000 3.577 313 V HA 0.526 4.646 4.120 -0.000 0.000 0.294 313 V C 1.215 177.086 176.094 -0.373 0.000 1.317 313 V CA 0.407 62.737 62.300 0.049 0.000 1.169 313 V CB -1.076 30.782 31.823 0.058 0.000 1.011 313 V HN 1.493 nan 8.190 nan 0.000 0.426 314 G N 0.263 108.916 108.800 -0.246 0.000 2.198 314 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.260 314 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.260 314 G C 0.028 174.864 174.900 -0.107 0.000 1.025 314 G CA 0.271 45.244 45.100 -0.213 0.000 0.769 314 G HN 0.907 nan 8.290 nan 0.000 0.507 315 V N 0.398 120.285 119.914 -0.045 0.000 2.318 315 V HA 0.545 4.665 4.120 -0.000 0.000 0.271 315 V C 0.433 176.486 176.094 -0.068 0.000 1.030 315 V CA -0.344 61.890 62.300 -0.110 0.000 0.844 315 V CB 1.262 33.155 31.823 0.116 0.000 1.015 315 V HN 0.303 nan 8.190 nan 0.000 0.460 316 K N 0.000 120.314 120.400 -0.144 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.230 56.287 -0.096 0.000 0.838 316 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543