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 7tli_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 0.000 176.098 176.117 -0.031 0.000 1.063 1 I CA 0.000 61.228 61.300 -0.121 0.000 1.566 1 I CB 0.000 37.758 38.000 -0.403 0.000 1.214 2 T N 4.115 118.648 114.554 -0.035 0.000 2.771 2 T HA 0.765 5.115 4.350 -0.000 0.000 0.291 2 T C 0.115 174.811 174.700 -0.006 0.000 0.954 2 T CA 0.152 62.249 62.100 -0.005 0.000 1.045 2 T CB 1.203 70.069 68.868 -0.002 0.000 0.917 2 T HN 0.909 nan 8.240 nan 0.000 0.484 3 G N 1.892 110.704 108.800 0.020 0.000 2.428 3 G HA2 0.474 4.433 3.960 -0.000 0.000 0.305 3 G HA3 0.474 4.433 3.960 -0.000 0.000 0.305 3 G C -1.182 173.762 174.900 0.074 0.000 1.260 3 G CA -0.703 44.418 45.100 0.035 0.000 0.853 3 G HN 0.551 nan 8.290 nan 0.000 0.480 4 T N 1.392 116.021 114.554 0.124 0.000 2.795 4 T HA 0.605 4.954 4.350 -0.000 0.000 0.282 4 T C 0.345 175.136 174.700 0.152 0.000 0.980 4 T CA -0.068 62.114 62.100 0.138 0.000 1.012 4 T CB 1.239 70.222 68.868 0.192 0.000 0.936 4 T HN 0.519 nan 8.240 nan 0.000 0.457 5 S N 2.379 118.145 115.700 0.109 0.000 2.565 5 S HA 0.576 5.046 4.470 -0.000 0.000 0.276 5 S C 0.499 175.175 174.600 0.126 0.000 1.326 5 S CA -0.495 57.768 58.200 0.105 0.000 1.045 5 S CB 1.149 64.385 63.200 0.059 0.000 0.918 5 S HN 0.811 nan 8.310 nan 0.000 0.505 6 T N 0.954 115.596 114.554 0.147 0.000 2.671 6 T HA 0.572 4.922 4.350 -0.000 0.000 0.300 6 T C -1.856 172.915 174.700 0.119 0.000 1.238 6 T CA -0.478 61.709 62.100 0.145 0.000 1.020 6 T CB 0.932 69.932 68.868 0.220 0.000 1.503 6 T HN 0.313 nan 8.240 nan 0.000 0.497 7 V N 1.459 121.428 119.914 0.091 0.000 2.577 7 V HA 0.778 4.898 4.120 -0.000 0.000 0.303 7 V C 0.754 176.875 176.094 0.045 0.000 1.042 7 V CA -0.292 62.046 62.300 0.063 0.000 0.872 7 V CB 1.324 33.173 31.823 0.043 0.000 0.998 7 V HN 1.095 nan 8.190 nan 0.000 0.423 8 G N 2.123 110.954 108.800 0.051 0.000 2.601 8 G HA2 0.719 4.678 3.960 -0.000 0.000 0.317 8 G HA3 0.719 4.678 3.960 -0.000 0.000 0.317 8 G C -1.304 173.608 174.900 0.020 0.000 1.246 8 G CA -0.723 44.414 45.100 0.061 0.000 1.012 8 G HN 0.745 nan 8.290 nan 0.000 0.494 9 V N -0.745 119.176 119.914 0.012 0.000 2.841 9 V HA 0.948 5.068 4.120 -0.000 0.000 0.310 9 V C 0.145 176.031 176.094 -0.346 0.000 1.090 9 V CA 0.570 62.813 62.300 -0.096 0.000 0.930 9 V CB 1.696 33.519 31.823 -0.000 0.000 1.014 9 V HN 1.542 nan 8.190 nan 0.000 0.425 10 G N 4.957 113.490 108.800 -0.445 0.000 2.619 10 G HA2 0.621 4.581 3.960 -0.000 0.000 0.305 10 G HA3 0.621 4.581 3.960 -0.000 0.000 0.305 10 G C -1.729 172.948 174.900 -0.373 0.000 1.330 10 G CA -0.940 43.749 45.100 -0.684 0.000 0.789 10 G HN 0.743 nan 8.290 nan 0.000 0.487 11 R N -0.778 119.595 120.500 -0.212 0.000 2.599 11 R HA 0.597 4.937 4.340 -0.000 0.000 0.295 11 R C 0.437 176.674 176.300 -0.105 0.000 0.963 11 R CA -0.340 55.740 56.100 -0.033 0.000 0.883 11 R CB 2.041 32.442 30.300 0.169 0.000 1.171 11 R HN 0.750 nan 8.270 nan 0.000 0.450 12 G N 0.369 109.089 108.800 -0.133 0.000 2.525 12 G HA2 0.177 4.136 3.960 -0.000 0.000 0.287 12 G HA3 0.177 4.136 3.960 -0.000 0.000 0.287 12 G C 0.976 175.838 174.900 -0.063 0.000 1.350 12 G CA -0.592 44.417 45.100 -0.151 0.000 1.039 12 G HN 0.356 nan 8.290 nan 0.000 0.513 13 V N -0.088 119.795 119.914 -0.052 0.000 2.392 13 V HA -0.135 3.985 4.120 -0.000 0.000 0.249 13 V C 2.433 178.540 176.094 0.022 0.000 1.059 13 V CA 1.425 63.723 62.300 -0.003 0.000 1.051 13 V CB -0.550 31.278 31.823 0.007 0.000 0.658 13 V HN 0.440 nan 8.190 nan 0.000 0.455 14 L N 0.177 121.412 121.223 0.020 0.000 2.627 14 L HA 0.312 4.651 4.340 -0.000 0.000 0.232 14 L C 1.675 178.555 176.870 0.018 0.000 1.150 14 L CA 0.725 55.581 54.840 0.025 0.000 0.917 14 L CB -0.542 41.535 42.059 0.031 0.000 1.104 14 L HN 0.553 nan 8.230 nan 0.000 0.445 15 G N 0.418 109.228 108.800 0.017 0.000 2.179 15 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 15 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 15 G C 0.024 174.934 174.900 0.017 0.000 0.977 15 G CA 0.342 45.458 45.100 0.027 0.000 0.641 15 G HN 0.557 nan 8.290 nan 0.000 0.533 16 D N 0.153 120.546 120.400 -0.012 0.000 2.304 16 D HA 0.411 5.051 4.640 -0.000 0.000 0.247 16 D C 0.214 176.485 176.300 -0.049 0.000 1.089 16 D CA -0.336 53.646 54.000 -0.031 0.000 0.910 16 D CB 1.038 41.806 40.800 -0.053 0.000 1.199 16 D HN 0.390 nan 8.370 nan 0.000 0.426 17 Q N 0.789 120.575 119.800 -0.023 0.000 2.267 17 Q HA 0.252 4.591 4.340 -0.000 0.000 0.255 17 Q C -0.441 175.494 176.000 -0.108 0.000 0.923 17 Q CA -0.636 55.165 55.803 -0.003 0.000 0.925 17 Q CB 0.739 29.531 28.738 0.089 0.000 1.195 17 Q HN 0.484 nan 8.270 nan 0.000 0.417 18 K N 2.224 122.513 120.400 -0.186 0.000 2.509 18 K HA 0.470 4.790 4.320 -0.000 0.000 0.266 18 K C -1.074 175.426 176.600 -0.167 0.000 0.987 18 K CA -0.984 55.142 56.287 -0.269 0.000 0.868 18 K CB 1.149 33.241 32.500 -0.681 0.000 1.421 18 K HN 0.421 nan 8.250 nan 0.000 0.444 19 N N 1.280 119.943 118.700 -0.062 0.000 2.487 19 N HA 0.506 5.246 4.740 -0.000 0.000 0.292 19 N C -0.270 175.277 175.510 0.063 0.000 1.108 19 N CA -0.448 52.602 53.050 0.000 0.000 0.956 19 N CB 1.265 39.776 38.487 0.040 0.000 1.176 19 N HN 0.563 nan 8.380 nan 0.000 0.484 20 I N -1.549 119.029 120.570 0.014 0.000 2.769 20 I HA 0.448 4.618 4.170 -0.000 0.000 0.298 20 I C -0.637 175.504 176.117 0.040 0.000 1.128 20 I CA -1.117 60.210 61.300 0.046 0.000 1.031 20 I CB 1.891 39.841 38.000 -0.083 0.000 1.235 20 I HN 0.152 nan 8.210 nan 0.000 0.423 21 N N 2.988 121.731 118.700 0.071 0.000 2.470 21 N HA 0.453 5.193 4.740 -0.000 0.000 0.268 21 N C -0.384 175.200 175.510 0.122 0.000 1.136 21 N CA 0.032 53.123 53.050 0.069 0.000 0.961 21 N CB 1.068 39.560 38.487 0.009 0.000 1.067 21 N HN 0.836 nan 8.380 nan 0.000 0.468 22 T N -1.486 113.138 114.554 0.118 0.000 2.864 22 T HA 0.595 4.945 4.350 -0.000 0.000 0.289 22 T C -0.442 174.387 174.700 0.214 0.000 1.082 22 T CA -0.848 61.349 62.100 0.162 0.000 1.009 22 T CB 1.740 70.760 68.868 0.252 0.000 1.234 22 T HN 0.164 nan 8.240 nan 0.000 0.526 23 T N 1.424 116.144 114.554 0.277 0.000 2.848 23 T HA 0.495 4.845 4.350 -0.000 0.000 0.285 23 T C -1.871 173.033 174.700 0.339 0.000 0.995 23 T CA -0.481 61.776 62.100 0.261 0.000 0.970 23 T CB 0.963 69.941 68.868 0.184 0.000 0.976 23 T HN 0.636 nan 8.240 nan 0.000 0.441 24 Y N 2.205 122.574 120.300 0.114 0.000 2.330 24 Y HA 0.610 5.160 4.550 -0.000 0.000 0.336 24 Y C 0.029 175.919 175.900 -0.016 0.000 1.036 24 Y CA -0.661 57.379 58.100 -0.100 0.000 1.125 24 Y CB 1.336 39.643 38.460 -0.255 0.000 1.194 24 Y HN 0.577 nan 8.280 nan 0.000 0.469 25 S N 4.686 119.930 115.700 -0.761 0.000 2.548 25 S HA 0.333 4.802 4.470 -0.000 0.000 0.168 25 S C 0.008 174.292 174.600 -0.526 0.000 1.068 25 S CA 0.293 58.148 58.200 -0.576 0.000 1.129 25 S CB -0.508 62.622 63.200 -0.116 0.000 1.435 25 S HN 1.053 nan 8.310 nan 0.000 0.410 26 T N 1.584 115.569 114.554 -0.949 0.000 13.029 26 T HA -0.259 4.091 4.350 -0.000 0.000 0.417 26 T C 0.060 174.435 174.700 -0.542 0.000 1.457 26 T CA 2.021 63.800 62.100 -0.534 0.000 2.388 26 T CB -1.499 67.235 68.868 -0.223 0.000 2.799 26 T HN 0.659 nan 8.240 nan 0.000 0.661 27 Y N -0.217 119.862 120.300 -0.369 0.000 2.568 27 Y HA 0.618 5.167 4.550 -0.000 0.000 0.327 27 Y C -0.045 175.587 175.900 -0.446 0.000 1.163 27 Y CA -1.070 56.819 58.100 -0.351 0.000 1.219 27 Y CB 0.788 38.922 38.460 -0.543 0.000 1.308 27 Y HN 0.226 nan 8.280 nan 0.000 0.503 28 Y N 0.620 120.953 120.300 0.055 0.000 2.326 28 Y HA 0.344 4.893 4.550 -0.001 0.000 0.337 28 Y C -0.983 174.895 175.900 -0.036 0.000 1.023 28 Y CA -0.739 57.444 58.100 0.139 0.000 1.143 28 Y CB 0.348 38.948 38.460 0.233 0.000 1.183 28 Y HN 0.371 nan 8.280 nan 0.000 0.485 29 Y N 2.128 122.624 120.300 0.326 0.000 2.457 29 Y HA 0.395 4.945 4.550 -0.001 0.000 0.333 29 Y C -0.022 175.948 175.900 0.117 0.000 1.119 29 Y CA -1.159 57.076 58.100 0.226 0.000 1.143 29 Y CB 1.116 39.648 38.460 0.122 0.000 1.230 29 Y HN 0.393 nan 8.280 nan 0.000 0.469 30 L N 3.314 124.633 121.223 0.161 0.000 2.415 30 L HA 0.183 4.523 4.340 -0.000 0.000 0.269 30 L C -0.354 176.437 176.870 -0.133 0.000 1.244 30 L CA 0.328 54.972 54.840 -0.326 0.000 1.113 30 L CB -0.356 41.341 42.059 -0.604 0.000 1.352 30 L HN 0.569 nan 8.230 nan 0.000 0.433 31 Q N 2.000 121.793 119.800 -0.011 0.000 2.295 31 Q HA 0.169 4.508 4.340 -0.000 0.000 0.259 31 Q C -1.414 174.537 176.000 -0.082 0.000 0.966 31 Q CA -0.675 55.052 55.803 -0.127 0.000 0.763 31 Q CB 2.017 30.708 28.738 -0.079 0.000 1.283 31 Q HN 0.286 nan 8.270 nan 0.000 0.445 32 D N 3.077 123.390 120.400 -0.145 0.000 2.396 32 D HA 0.186 4.826 4.640 -0.000 0.000 0.225 32 D C -0.147 176.007 176.300 -0.243 0.000 1.121 32 D CA -0.123 53.790 54.000 -0.146 0.000 0.853 32 D CB 0.894 41.536 40.800 -0.263 0.000 1.043 32 D HN 0.681 nan 8.370 nan 0.000 0.500 33 N N 1.064 119.673 118.700 -0.151 0.000 2.463 33 N HA -0.083 4.657 4.740 -0.000 0.000 0.181 33 N C 1.527 176.966 175.510 -0.118 0.000 1.078 33 N CA 0.684 53.659 53.050 -0.126 0.000 0.902 33 N CB 0.382 38.837 38.487 -0.054 0.000 0.970 33 N HN 0.479 nan 8.380 nan 0.000 0.451 34 T N -1.603 112.874 114.554 -0.129 0.000 3.085 34 T HA 0.077 4.427 4.350 -0.000 0.000 0.263 34 T C 0.651 175.243 174.700 -0.181 0.000 1.127 34 T CA 0.312 62.342 62.100 -0.118 0.000 1.103 34 T CB 0.064 68.879 68.868 -0.089 0.000 0.921 34 T HN 0.021 nan 8.240 nan 0.000 0.510 35 R N 1.004 121.313 120.500 -0.318 0.000 2.371 35 R HA 0.555 4.895 4.340 -0.000 0.000 0.312 35 R C 1.033 177.019 176.300 -0.524 0.000 0.980 35 R CA -0.189 55.548 56.100 -0.605 0.000 0.867 35 R CB 1.367 31.039 30.300 -1.047 0.000 1.163 35 R HN 0.359 nan 8.270 nan 0.000 0.492 36 G N 2.702 111.352 108.800 -0.249 0.000 2.574 36 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.286 36 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.286 36 G C 0.009 174.880 174.900 -0.049 0.000 1.212 36 G CA 0.261 45.326 45.100 -0.058 0.000 0.979 36 G HN 0.623 nan 8.290 nan 0.000 0.557 37 D N 2.859 123.257 120.400 -0.002 0.000 2.336 37 D HA 0.458 5.097 4.640 -0.000 0.000 0.228 37 D C 1.176 177.545 176.300 0.116 0.000 1.120 37 D CA 1.748 55.781 54.000 0.056 0.000 0.839 37 D CB -0.110 40.739 40.800 0.082 0.000 0.932 37 D HN 1.718 nan 8.370 nan 0.000 0.509 38 G N 0.409 109.191 108.800 -0.030 0.000 2.484 38 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.685 38 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.685 38 G C -1.075 173.691 174.900 -0.223 0.000 1.294 38 G CA -1.016 43.950 45.100 -0.224 0.000 0.879 38 G HN 0.103 nan 8.290 nan 0.000 0.646 39 I N 0.458 120.758 120.570 -0.450 0.000 2.406 39 I HA 0.607 4.777 4.170 -0.000 0.000 0.290 39 I C -0.757 175.174 176.117 -0.309 0.000 0.999 39 I CA -0.670 60.489 61.300 -0.235 0.000 1.124 39 I CB 1.605 39.426 38.000 -0.299 0.000 1.289 39 I HN 0.332 nan 8.210 nan 0.000 0.441 40 F N 3.162 123.219 119.950 0.179 0.000 2.507 40 F HA 0.434 4.961 4.527 -0.000 0.000 0.328 40 F C 0.082 175.987 175.800 0.175 0.000 1.136 40 F CA -0.620 57.469 58.000 0.148 0.000 0.930 40 F CB 2.219 41.300 39.000 0.136 0.000 1.166 40 F HN 0.206 nan 8.300 nan 0.000 0.436 41 T N 2.961 117.634 114.554 0.199 0.000 2.792 41 T HA 0.532 4.882 4.350 -0.000 0.000 0.280 41 T C -1.102 173.675 174.700 0.128 0.000 0.990 41 T CA -0.608 61.616 62.100 0.208 0.000 0.960 41 T CB 0.622 69.552 68.868 0.103 0.000 0.939 41 T HN 0.257 nan 8.240 nan 0.000 0.439 42 Y N 0.959 121.439 120.300 0.300 0.000 2.528 42 Y HA 0.526 5.076 4.550 -0.001 0.000 0.335 42 Y C 0.256 176.398 175.900 0.404 0.000 1.093 42 Y CA -1.233 57.060 58.100 0.321 0.000 1.134 42 Y CB 1.221 39.802 38.460 0.201 0.000 1.253 42 Y HN 0.457 nan 8.280 nan 0.000 0.478 43 D N 0.486 121.185 120.400 0.498 0.000 2.349 43 D HA 0.433 5.073 4.640 -0.000 0.000 0.232 43 D C 0.068 176.520 176.300 0.254 0.000 1.071 43 D CA -0.225 54.007 54.000 0.386 0.000 0.832 43 D CB 1.779 42.578 40.800 -0.003 0.000 1.086 43 D HN 0.669 nan 8.370 nan 0.000 0.504 44 A N 3.852 126.829 122.820 0.263 0.000 2.218 44 A HA 0.075 4.395 4.320 -0.000 0.000 0.209 44 A C 0.860 178.510 177.584 0.109 0.000 1.168 44 A CA 0.177 52.327 52.037 0.189 0.000 0.804 44 A CB -0.299 18.851 19.000 0.250 0.000 0.834 44 A HN 0.753 nan 8.150 nan 0.000 0.482 45 K N -2.244 118.187 120.400 0.053 0.000 3.117 45 K HA -0.260 4.060 4.320 -0.000 0.000 0.269 45 K C -0.590 175.948 176.600 -0.103 0.000 1.098 45 K CA 0.637 56.856 56.287 -0.114 0.000 0.785 45 K CB -2.285 30.186 32.500 -0.047 0.000 1.242 45 K HN 0.592 nan 8.250 nan 0.000 0.491 46 Y N -3.118 117.278 120.300 0.159 0.000 4.668 46 Y HA -0.354 4.195 4.550 -0.001 0.000 0.234 46 Y C 0.799 176.693 175.900 -0.009 0.000 1.056 46 Y CA 1.155 59.305 58.100 0.083 0.000 2.025 46 Y CB -1.659 36.842 38.460 0.069 0.000 1.613 46 Y HN 0.308 nan 8.280 nan 0.000 0.653 47 R N -0.496 120.046 120.500 0.070 0.000 2.981 47 R HA 0.716 5.055 4.340 -0.000 0.000 0.228 47 R C 1.323 177.515 176.300 -0.181 0.000 1.421 47 R CA 0.224 56.304 56.100 -0.034 0.000 1.073 47 R CB 0.244 30.547 30.300 0.004 0.000 1.568 47 R HN 0.148 nan 8.270 nan 0.000 0.514 48 T N -3.469 110.977 114.554 -0.180 0.000 3.084 48 T HA 0.053 4.403 4.350 -0.000 0.000 0.270 48 T C 0.443 175.168 174.700 0.041 0.000 1.008 48 T CA -0.388 61.589 62.100 -0.205 0.000 0.900 48 T CB -0.132 68.588 68.868 -0.247 0.000 1.084 48 T HN 0.596 nan 8.240 nan 0.000 0.538 49 T N 1.916 116.484 114.554 0.022 0.000 2.761 49 T HA 0.645 4.995 4.350 -0.000 0.000 0.296 49 T C -0.124 174.605 174.700 0.047 0.000 0.934 49 T CA -0.721 61.398 62.100 0.032 0.000 1.091 49 T CB 0.620 69.494 68.868 0.011 0.000 0.896 49 T HN 0.285 nan 8.240 nan 0.000 0.515 50 L N 4.926 126.162 121.223 0.023 0.000 2.331 50 L HA 0.447 4.787 4.340 -0.000 0.000 0.275 50 L C -0.843 175.964 176.870 -0.106 0.000 1.022 50 L CA -2.229 52.591 54.840 -0.033 0.000 0.812 50 L CB 2.051 44.074 42.059 -0.059 0.000 1.257 50 L HN 0.547 nan 8.230 nan 0.000 0.435 51 P HA 0.183 nan 4.420 nan 0.000 0.245 51 P C 0.552 177.792 177.300 -0.101 0.000 1.203 51 P CA 0.569 63.488 63.100 -0.302 0.000 0.792 51 P CB 0.872 32.048 31.700 -0.873 0.000 0.997 52 G N 0.823 109.623 108.800 0.001 0.000 2.482 52 G HA2 -0.089 3.870 3.960 -0.000 0.000 0.214 52 G HA3 -0.089 3.870 3.960 -0.000 0.000 0.214 52 G C -0.572 174.462 174.900 0.225 0.000 1.271 52 G CA -0.151 45.015 45.100 0.111 0.000 0.944 52 G HN 0.601 nan 8.290 nan 0.000 0.568 53 S N -0.582 115.265 115.700 0.245 0.000 2.501 53 S HA 0.675 5.145 4.470 -0.000 0.000 0.301 53 S C -0.098 174.657 174.600 0.259 0.000 1.096 53 S CA -0.263 58.079 58.200 0.237 0.000 1.063 53 S CB 1.989 65.232 63.200 0.071 0.000 1.042 53 S HN 1.865 nan 8.310 nan 0.000 0.494 54 L N 4.150 125.454 121.223 0.135 0.000 2.559 54 L HA 0.155 4.495 4.340 -0.000 0.000 0.274 54 L C 0.144 177.095 176.870 0.135 0.000 1.205 54 L CA -0.072 54.669 54.840 -0.164 0.000 0.907 54 L CB -0.186 41.797 42.059 -0.127 0.000 1.153 54 L HN 0.864 nan 8.230 nan 0.000 0.490 55 W N 6.902 128.191 121.300 -0.019 0.000 2.322 55 W HA 0.406 5.066 4.660 0.000 0.000 0.328 55 W C -0.526 176.032 176.519 0.065 0.000 1.395 55 W CA -0.184 57.193 57.345 0.052 0.000 1.267 55 W CB 0.648 30.121 29.460 0.021 0.000 1.259 55 W HN 0.749 nan 8.180 nan 0.000 0.560 56 A N 5.047 127.787 122.820 -0.135 0.000 2.350 56 A HA 0.498 4.818 4.320 -0.000 0.000 0.324 56 A C -1.511 175.989 177.584 -0.140 0.000 1.118 56 A CA -0.575 51.262 52.037 -0.332 0.000 0.783 56 A CB 1.693 20.242 19.000 -0.751 0.000 1.236 56 A HN 0.609 nan 8.150 nan 0.000 0.457 57 D N 0.666 121.113 120.400 0.078 0.000 2.857 57 D HA 0.597 5.237 4.640 -0.000 0.000 0.227 57 D C 0.626 177.098 176.300 0.286 0.000 1.192 57 D CA 0.173 54.256 54.000 0.139 0.000 0.857 57 D CB 1.974 42.784 40.800 0.017 0.000 1.645 57 D HN 0.483 nan 8.370 nan 0.000 0.482 58 A N 2.612 125.563 122.820 0.219 0.000 1.970 58 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 58 A C 1.141 178.844 177.584 0.198 0.000 1.170 58 A CA 1.471 53.631 52.037 0.205 0.000 0.645 58 A CB -0.089 18.978 19.000 0.111 0.000 0.816 58 A HN 0.680 nan 8.150 nan 0.000 0.447 59 D N -3.836 116.575 120.400 0.018 0.000 2.527 59 D HA 0.082 4.722 4.640 -0.000 0.000 0.224 59 D C 0.301 176.333 176.300 -0.446 0.000 1.217 59 D CA 0.139 54.081 54.000 -0.096 0.000 0.819 59 D CB -0.577 40.180 40.800 -0.071 0.000 1.061 59 D HN 0.120 nan 8.370 nan 0.000 0.515 60 N N 0.129 118.462 118.700 -0.612 0.000 2.829 60 N HA -0.190 4.550 4.740 -0.000 0.000 0.250 60 N C -1.228 173.995 175.510 -0.478 0.000 1.090 60 N CA 0.718 53.343 53.050 -0.709 0.000 0.781 60 N CB -1.258 36.501 38.487 -1.212 0.000 1.124 60 N HN 0.538 nan 8.380 nan 0.000 0.559 61 Q N -0.420 119.024 119.800 -0.594 0.000 2.325 61 Q HA 0.453 4.793 4.340 -0.000 0.000 0.270 61 Q C -0.856 174.791 176.000 -0.587 0.000 1.020 61 Q CA -0.434 55.138 55.803 -0.384 0.000 0.785 61 Q CB 0.862 29.579 28.738 -0.035 0.000 1.259 61 Q HN 0.229 nan 8.270 nan 0.000 0.452 62 F N 2.293 121.926 119.950 -0.528 0.000 2.438 62 F HA 0.329 4.856 4.527 -0.001 0.000 0.315 62 F C -0.184 175.384 175.800 -0.388 0.000 1.258 62 F CA -0.352 57.457 58.000 -0.318 0.000 1.180 62 F CB 0.323 39.130 39.000 -0.320 0.000 1.412 62 F HN 0.562 nan 8.300 nan 0.000 0.544 63 F N 0.482 120.491 119.950 0.098 0.000 2.678 63 F HA 0.436 4.963 4.527 -0.001 0.000 0.305 63 F C 1.369 177.221 175.800 0.087 0.000 1.090 63 F CA -0.514 57.529 58.000 0.072 0.000 1.272 63 F CB -0.254 38.765 39.000 0.032 0.000 1.060 63 F HN 0.197 nan 8.300 nan 0.000 0.576 64 A N 0.253 123.225 122.820 0.253 0.000 2.332 64 A HA 0.383 4.703 4.320 -0.000 0.000 0.258 64 A C 1.563 179.293 177.584 0.243 0.000 1.087 64 A CA 0.349 52.528 52.037 0.236 0.000 0.802 64 A CB 0.264 19.410 19.000 0.244 0.000 1.042 64 A HN 0.308 nan 8.150 nan 0.000 0.489 65 S N 0.402 116.238 115.700 0.228 0.000 2.423 65 S HA -0.212 4.258 4.470 -0.000 0.000 0.231 65 S C 1.635 176.418 174.600 0.304 0.000 1.014 65 S CA 1.629 59.961 58.200 0.221 0.000 0.965 65 S CB -0.677 62.635 63.200 0.187 0.000 0.785 65 S HN 0.808 nan 8.310 nan 0.000 0.495 66 Y N 2.770 123.218 120.300 0.246 0.000 2.333 66 Y HA -0.075 4.475 4.550 -0.000 0.000 0.290 66 Y C 1.414 177.622 175.900 0.513 0.000 1.144 66 Y CA 1.702 60.021 58.100 0.365 0.000 1.228 66 Y CB -0.338 38.271 38.460 0.247 0.000 0.985 66 Y HN 0.253 nan 8.280 nan 0.000 0.542 67 D N -0.380 120.285 120.400 0.441 0.000 2.277 67 D HA -0.048 4.592 4.640 -0.000 0.000 0.208 67 D C 2.236 178.474 176.300 -0.103 0.000 0.962 67 D CA 0.959 55.103 54.000 0.240 0.000 0.865 67 D CB -0.382 40.593 40.800 0.293 0.000 0.939 67 D HN 0.448 nan 8.370 nan 0.000 0.510 68 A N 1.817 124.625 122.820 -0.020 0.000 1.908 68 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 68 A C -0.206 177.249 177.584 -0.216 0.000 1.181 68 A CA 1.308 53.283 52.037 -0.103 0.000 0.627 68 A CB -1.394 17.599 19.000 -0.011 0.000 0.818 68 A HN 0.197 nan 8.150 nan 0.000 0.445 69 P HA -0.027 nan 4.420 nan 0.000 0.219 69 P C 1.637 178.669 177.300 -0.445 0.000 1.150 69 P CA 1.706 64.602 63.100 -0.339 0.000 0.814 69 P CB -0.067 31.376 31.700 -0.428 0.000 0.787 70 A N -0.528 121.930 122.820 -0.603 0.000 1.897 70 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 70 A C 2.304 179.532 177.584 -0.593 0.000 1.181 70 A CA 1.380 52.979 52.037 -0.730 0.000 0.620 70 A CB -1.661 16.409 19.000 -1.551 0.000 0.821 70 A HN -0.020 nan 8.150 nan 0.000 0.443 71 V N 0.839 120.407 119.914 -0.577 0.000 2.252 71 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 71 V C 2.204 178.079 176.094 -0.365 0.000 1.056 71 V CA 2.550 64.562 62.300 -0.481 0.000 1.022 71 V CB -0.768 30.806 31.823 -0.415 0.000 0.641 71 V HN 0.503 nan 8.190 nan 0.000 0.445 72 D N -0.278 119.895 120.400 -0.379 0.000 2.183 72 D HA -0.031 4.608 4.640 -0.000 0.000 0.203 72 D C 2.171 178.290 176.300 -0.302 0.000 0.969 72 D CA 1.415 55.152 54.000 -0.438 0.000 0.842 72 D CB -0.257 40.364 40.800 -0.298 0.000 0.957 72 D HN 0.438 nan 8.370 nan 0.000 0.484 73 A N -0.010 122.640 122.820 -0.284 0.000 1.930 73 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 73 A C 2.019 179.589 177.584 -0.024 0.000 1.175 73 A CA 1.643 53.550 52.037 -0.216 0.000 0.627 73 A CB -0.698 18.127 19.000 -0.291 0.000 0.815 73 A HN 0.265 nan 8.150 nan 0.000 0.443 74 H N -2.345 116.615 119.070 -0.184 0.000 2.326 74 H HA -0.137 4.419 4.556 -0.000 0.000 0.301 74 H C 1.851 177.117 175.328 -0.103 0.000 1.081 74 H CA 2.165 58.127 56.048 -0.143 0.000 1.334 74 H CB -0.418 29.191 29.762 -0.256 0.000 1.385 74 H HN 0.533 nan 8.280 nan 0.000 0.504 75 Y N -0.345 119.815 120.300 -0.233 0.000 2.145 75 Y HA -0.288 4.261 4.550 -0.001 0.000 0.286 75 Y C 1.693 177.498 175.900 -0.159 0.000 1.145 75 Y CA 1.818 59.746 58.100 -0.286 0.000 1.148 75 Y CB -0.439 37.758 38.460 -0.438 0.000 0.981 75 Y HN 0.245 nan 8.280 nan 0.000 0.507 76 Y N -0.562 119.795 120.300 0.094 0.000 2.373 76 Y HA -0.017 4.533 4.550 -0.000 0.000 0.293 76 Y C 2.495 178.408 175.900 0.022 0.000 1.129 76 Y CA 0.420 58.553 58.100 0.054 0.000 1.226 76 Y CB -1.279 37.231 38.460 0.082 0.000 1.000 76 Y HN 0.237 nan 8.280 nan 0.000 0.549 77 A N 0.077 122.983 122.820 0.144 0.000 1.972 77 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 77 A C 2.627 180.253 177.584 0.071 0.000 1.169 77 A CA 1.649 53.761 52.037 0.125 0.000 0.635 77 A CB -1.299 17.763 19.000 0.104 0.000 0.810 77 A HN 0.440 nan 8.150 nan 0.000 0.446 78 G N -0.636 108.118 108.800 -0.076 0.000 2.402 78 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.216 78 G HA3 -0.067 3.892 3.960 -0.000 0.000 0.216 78 G C 1.458 176.363 174.900 0.009 0.000 1.162 78 G CA 1.164 46.193 45.100 -0.117 0.000 0.777 78 G HN 0.309 nan 8.290 nan 0.000 0.539 79 V N 0.991 120.897 119.914 -0.013 0.000 2.427 79 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 79 V C 3.096 179.315 176.094 0.209 0.000 1.051 79 V CA 2.218 64.591 62.300 0.120 0.000 1.048 79 V CB -0.709 31.213 31.823 0.165 0.000 0.666 79 V HN 0.362 nan 8.190 nan 0.000 0.456 80 T N -0.924 113.753 114.554 0.205 0.000 2.812 80 T HA -0.184 4.166 4.350 -0.000 0.000 0.264 80 T C 1.742 176.631 174.700 0.316 0.000 1.042 80 T CA 1.740 63.987 62.100 0.246 0.000 1.140 80 T CB -0.343 68.676 68.868 0.252 0.000 0.870 80 T HN 0.575 nan 8.240 nan 0.000 0.445 81 Y N 2.488 122.875 120.300 0.145 0.000 2.128 81 Y HA -0.216 4.333 4.550 -0.000 0.000 0.284 81 Y C 1.958 177.902 175.900 0.074 0.000 1.154 81 Y CA 1.640 59.803 58.100 0.105 0.000 1.149 81 Y CB -0.401 38.076 38.460 0.028 0.000 0.976 81 Y HN 0.119 nan 8.280 nan 0.000 0.505 82 D N -0.953 119.588 120.400 0.236 0.000 2.144 82 D HA -0.226 4.414 4.640 -0.000 0.000 0.199 82 D C 1.883 178.097 176.300 -0.145 0.000 0.984 82 D CA 1.633 55.698 54.000 0.109 0.000 0.834 82 D CB -0.775 40.159 40.800 0.223 0.000 0.955 82 D HN 0.563 nan 8.370 nan 0.000 0.465 83 Y N 0.142 120.217 120.300 -0.375 0.000 2.145 83 Y HA -0.293 4.257 4.550 -0.000 0.000 0.286 83 Y C 2.022 177.587 175.900 -0.559 0.000 1.145 83 Y CA 1.545 59.145 58.100 -0.833 0.000 1.148 83 Y CB -0.588 37.384 38.460 -0.813 0.000 0.981 83 Y HN -0.060 nan 8.280 nan 0.000 0.507 84 Y N 0.819 120.899 120.300 -0.366 0.000 2.224 84 Y HA -0.187 4.363 4.550 -0.000 0.000 0.289 84 Y C 2.653 178.257 175.900 -0.495 0.000 1.146 84 Y CA 2.028 59.875 58.100 -0.421 0.000 1.182 84 Y CB -0.415 37.905 38.460 -0.233 0.000 0.983 84 Y HN 0.157 nan 8.280 nan 0.000 0.524 85 K N 0.097 120.280 120.400 -0.361 0.000 1.991 85 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 85 K C 1.745 178.166 176.600 -0.299 0.000 1.045 85 K CA 1.658 57.736 56.287 -0.348 0.000 0.937 85 K CB -0.121 32.146 32.500 -0.388 0.000 0.720 85 K HN 0.172 nan 8.250 nan 0.000 0.438 86 N N 0.345 118.863 118.700 -0.302 0.000 2.188 86 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 86 N C 1.779 177.064 175.510 -0.375 0.000 1.018 86 N CA 1.266 54.166 53.050 -0.250 0.000 0.858 86 N CB -0.095 38.315 38.487 -0.128 0.000 0.989 86 N HN 0.069 nan 8.380 nan 0.000 0.426 87 V N 0.058 119.568 119.914 -0.674 0.000 2.685 87 V HA -0.018 4.102 4.120 -0.000 0.000 0.244 87 V C 1.123 176.649 176.094 -0.948 0.000 1.054 87 V CA 1.064 62.844 62.300 -0.868 0.000 1.076 87 V CB -0.221 30.803 31.823 -1.331 0.000 0.725 87 V HN 0.359 nan 8.190 nan 0.000 0.467 88 H N -0.777 117.926 119.070 -0.611 0.000 2.893 88 H HA 0.288 4.844 4.556 -0.000 0.000 0.270 88 H C 0.910 175.989 175.328 -0.414 0.000 1.095 88 H CA 0.046 55.710 56.048 -0.639 0.000 1.186 88 H CB 0.121 29.161 29.762 -1.204 0.000 1.562 88 H HN 0.434 nan 8.280 nan 0.000 0.536 89 N N 1.438 119.993 118.700 -0.242 0.000 2.725 89 N HA -0.196 4.544 4.740 -0.000 0.000 0.249 89 N C -0.138 175.302 175.510 -0.116 0.000 1.103 89 N CA 0.153 53.110 53.050 -0.154 0.000 0.707 89 N CB -0.351 38.075 38.487 -0.101 0.000 1.043 89 N HN 0.382 nan 8.380 nan 0.000 0.553 90 R N 1.144 121.561 120.500 -0.138 0.000 2.343 90 R HA 0.387 4.726 4.340 -0.000 0.000 0.320 90 R C -0.343 175.835 176.300 -0.203 0.000 0.956 90 R CA -0.539 55.502 56.100 -0.098 0.000 0.836 90 R CB 0.724 31.019 30.300 -0.009 0.000 1.151 90 R HN 0.158 nan 8.270 nan 0.000 0.450 91 L N 4.424 125.536 121.223 -0.185 0.000 2.288 91 L HA 0.233 4.573 4.340 -0.000 0.000 0.283 91 L C 0.305 177.058 176.870 -0.195 0.000 1.072 91 L CA -0.012 54.702 54.840 -0.211 0.000 0.862 91 L CB 0.897 42.904 42.059 -0.087 0.000 1.245 91 L HN 0.961 nan 8.230 nan 0.000 0.432 92 S N 1.518 117.066 115.700 -0.254 0.000 3.849 92 S HA -0.281 4.189 4.470 -0.000 0.000 0.654 92 S C 0.858 175.270 174.600 -0.312 0.000 1.808 92 S CA 0.992 59.091 58.200 -0.167 0.000 1.951 92 S CB -0.334 62.774 63.200 -0.153 0.000 0.330 92 S HN 0.702 nan 8.310 nan 0.000 1.627 93 Y N 0.880 121.021 120.300 -0.265 0.000 2.352 93 Y HA 0.116 4.666 4.550 -0.000 0.000 0.292 93 Y C 1.885 177.513 175.900 -0.453 0.000 1.136 93 Y CA 1.333 59.199 58.100 -0.390 0.000 1.227 93 Y CB -0.601 37.613 38.460 -0.409 0.000 0.991 93 Y HN 0.637 nan 8.280 nan 0.000 0.545 94 D N -0.424 119.478 120.400 -0.830 0.000 2.339 94 D HA 0.125 4.765 4.640 -0.000 0.000 0.217 94 D C 1.837 177.936 176.300 -0.335 0.000 1.050 94 D CA 0.583 54.128 54.000 -0.759 0.000 0.856 94 D CB -0.130 40.088 40.800 -0.969 0.000 0.922 94 D HN 0.539 nan 8.370 nan 0.000 0.518 95 G N 0.777 109.409 108.800 -0.280 0.000 2.179 95 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.260 95 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.260 95 G C 0.537 175.357 174.900 -0.133 0.000 0.977 95 G CA 0.279 45.285 45.100 -0.158 0.000 0.641 95 G HN 0.495 nan 8.290 nan 0.000 0.533 96 N N 0.454 119.050 118.700 -0.174 0.000 2.517 96 N HA 0.227 4.967 4.740 -0.000 0.000 0.285 96 N C 0.514 175.956 175.510 -0.112 0.000 1.528 96 N CA 0.253 53.234 53.050 -0.114 0.000 0.892 96 N CB -0.511 37.922 38.487 -0.091 0.000 1.356 96 N HN 0.429 nan 8.380 nan 0.000 0.495 97 N N -0.511 118.120 118.700 -0.114 0.000 2.747 97 N HA -0.208 4.531 4.740 -0.000 0.000 0.249 97 N C -0.478 174.971 175.510 -0.101 0.000 1.107 97 N CA 0.400 53.423 53.050 -0.044 0.000 0.707 97 N CB -0.739 37.757 38.487 0.015 0.000 1.054 97 N HN 0.391 nan 8.380 nan 0.000 0.555 98 A N 0.331 122.985 122.820 -0.276 0.000 2.561 98 A HA 0.452 4.771 4.320 -0.000 0.000 0.234 98 A C 1.034 178.570 177.584 -0.081 0.000 1.055 98 A CA 0.612 52.489 52.037 -0.266 0.000 0.756 98 A CB 0.250 18.861 19.000 -0.649 0.000 0.986 98 A HN 0.528 nan 8.150 nan 0.000 0.505 99 A N 1.920 124.802 122.820 0.103 0.000 2.445 99 A HA 0.495 4.815 4.320 -0.000 0.000 0.242 99 A C 0.085 177.901 177.584 0.387 0.000 1.075 99 A CA 0.003 52.203 52.037 0.272 0.000 0.777 99 A CB -0.156 19.060 19.000 0.359 0.000 1.013 99 A HN 0.741 nan 8.150 nan 0.000 0.493 100 I N 2.391 123.206 120.570 0.408 0.000 2.339 100 I HA 0.348 4.518 4.170 -0.000 0.000 0.290 100 I C 0.243 176.635 176.117 0.457 0.000 0.994 100 I CA -0.134 61.439 61.300 0.455 0.000 1.191 100 I CB 1.258 39.466 38.000 0.347 0.000 1.343 100 I HN 0.683 nan 8.210 nan 0.000 0.458 101 R N 4.289 125.048 120.500 0.431 0.000 2.637 101 R HA 0.744 5.083 4.340 -0.000 0.000 0.291 101 R C -0.999 175.501 176.300 0.334 0.000 0.963 101 R CA -0.735 55.627 56.100 0.437 0.000 0.901 101 R CB 2.291 32.784 30.300 0.322 0.000 1.160 101 R HN 0.495 nan 8.270 nan 0.000 0.457 102 S N 0.426 116.369 115.700 0.406 0.000 2.548 102 S HA 0.502 4.972 4.470 -0.000 0.000 0.286 102 S C -0.979 173.832 174.600 0.351 0.000 1.098 102 S CA -0.796 57.598 58.200 0.322 0.000 0.930 102 S CB 2.222 65.667 63.200 0.407 0.000 1.070 102 S HN 0.492 nan 8.310 nan 0.000 0.480 103 S N 1.541 117.361 115.700 0.201 0.000 2.502 103 S HA 0.739 5.209 4.470 -0.000 0.000 0.304 103 S C -0.169 174.582 174.600 0.251 0.000 1.097 103 S CA -0.773 57.569 58.200 0.236 0.000 1.045 103 S CB 1.441 64.705 63.200 0.107 0.000 1.019 103 S HN 0.693 nan 8.310 nan 0.000 0.481 104 V N 0.012 120.079 119.914 0.254 0.000 3.103 104 V HA 0.675 4.795 4.120 -0.000 0.000 0.318 104 V C -0.004 176.191 176.094 0.168 0.000 1.114 104 V CA -0.791 61.591 62.300 0.137 0.000 1.020 104 V CB 0.796 32.542 31.823 -0.129 0.000 1.085 104 V HN 0.992 nan 8.190 nan 0.000 0.446 105 H N -1.256 117.931 119.070 0.195 0.000 2.839 105 H HA -0.205 4.351 4.556 -0.000 0.000 0.298 105 H C -0.555 174.926 175.328 0.255 0.000 1.224 105 H CA 1.150 57.303 56.048 0.175 0.000 1.144 105 H CB -1.693 28.021 29.762 -0.081 0.000 1.372 105 H HN 0.949 nan 8.280 nan 0.000 0.408 106 Y N 1.198 121.637 120.300 0.231 0.000 2.436 106 Y HA 0.355 4.905 4.550 0.000 0.000 0.336 106 Y C 1.089 177.088 175.900 0.163 0.000 1.049 106 Y CA 1.127 59.311 58.100 0.140 0.000 1.294 106 Y CB 0.601 39.082 38.460 0.036 0.000 1.179 106 Y HN 0.520 nan 8.280 nan 0.000 0.520 107 S N 3.546 119.073 115.700 -0.289 0.000 3.630 107 S HA -0.232 4.237 4.470 -0.000 0.000 0.634 107 S C -1.037 173.624 174.600 0.102 0.000 2.333 107 S CA 0.629 58.688 58.200 -0.236 0.000 2.607 107 S CB -0.775 62.135 63.200 -0.483 0.000 0.329 107 S HN 0.884 nan 8.310 nan 0.000 1.712 108 Q N -0.057 119.794 119.800 0.085 0.000 2.323 108 Q HA 0.506 4.845 4.340 -0.000 0.000 0.271 108 Q C 0.471 176.555 176.000 0.140 0.000 1.048 108 Q CA -0.032 55.821 55.803 0.083 0.000 0.792 108 Q CB 1.635 30.368 28.738 -0.009 0.000 1.280 108 Q HN 1.842 nan 8.270 nan 0.000 0.441 109 G N 1.833 110.723 108.800 0.151 0.000 2.258 109 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.274 109 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.274 109 G C -0.590 174.448 174.900 0.229 0.000 1.021 109 G CA 0.468 45.664 45.100 0.160 0.000 0.798 109 G HN 0.599 nan 8.290 nan 0.000 0.507 110 Y N 1.224 121.616 120.300 0.154 0.000 2.404 110 Y HA 0.436 4.986 4.550 -0.000 0.000 0.344 110 Y C 0.597 176.595 175.900 0.163 0.000 0.995 110 Y CA -1.314 56.893 58.100 0.179 0.000 1.201 110 Y CB 0.536 39.152 38.460 0.260 0.000 1.151 110 Y HN 0.126 nan 8.280 nan 0.000 0.517 111 N N 5.744 124.248 118.700 -0.325 0.000 3.052 111 N HA 0.060 4.800 4.740 -0.000 0.000 0.302 111 N C -0.904 174.261 175.510 -0.576 0.000 1.332 111 N CA 0.106 53.022 53.050 -0.223 0.000 1.129 111 N CB -0.491 38.093 38.487 0.161 0.000 1.436 111 N HN 0.650 nan 8.380 nan 0.000 0.536 112 N N -0.341 117.964 118.700 -0.659 0.000 3.227 112 N HA 0.618 5.358 4.740 -0.000 0.000 0.241 112 N C -2.045 173.446 175.510 -0.032 0.000 1.480 112 N CA -0.549 52.237 53.050 -0.441 0.000 0.886 112 N CB 1.245 39.462 38.487 -0.450 0.000 1.406 112 N HN 0.064 nan 8.380 nan 0.000 0.514 113 A N 0.438 123.291 122.820 0.055 0.000 2.549 113 A HA 0.814 5.134 4.320 -0.000 0.000 0.297 113 A C -1.762 175.887 177.584 0.108 0.000 1.061 113 A CA -0.519 51.518 52.037 -0.001 0.000 0.690 113 A CB 0.544 19.527 19.000 -0.028 0.000 1.287 113 A HN 0.781 nan 8.150 nan 0.000 0.402 114 F N -1.319 118.537 119.950 -0.155 0.000 2.693 114 F HA 0.701 5.227 4.527 -0.001 0.000 0.309 114 F C -1.104 174.674 175.800 -0.037 0.000 1.129 114 F CA -1.404 56.572 58.000 -0.040 0.000 0.948 114 F CB 1.004 39.971 39.000 -0.055 0.000 1.315 114 F HN 0.794 nan 8.300 nan 0.000 0.447 115 W N 4.806 126.128 121.300 0.037 0.000 2.351 115 W HA 0.306 4.966 4.660 0.000 0.000 0.311 115 W C -0.494 176.065 176.519 0.067 0.000 1.168 115 W CA -0.508 56.810 57.345 -0.045 0.000 1.200 115 W CB 1.654 31.126 29.460 0.019 0.000 1.221 115 W HN 0.849 nan 8.180 nan 0.000 0.519 116 N N 4.077 122.440 118.700 -0.562 0.000 2.238 116 N HA 0.148 4.888 4.740 -0.000 0.000 0.222 116 N C 0.979 176.169 175.510 -0.534 0.000 1.133 116 N CA 0.474 53.342 53.050 -0.304 0.000 0.854 116 N CB 0.403 38.815 38.487 -0.125 0.000 1.041 116 N HN 0.794 nan 8.380 nan 0.000 0.510 117 G N -0.880 107.303 108.800 -1.028 0.000 2.254 117 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.225 117 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.225 117 G C 0.740 175.298 174.900 -0.570 0.000 1.003 117 G CA 0.335 45.122 45.100 -0.521 0.000 0.622 117 G HN 0.418 nan 8.290 nan 0.000 0.507 118 S N 0.028 115.139 115.700 -0.983 0.000 2.648 118 S HA 0.404 4.874 4.470 -0.000 0.000 0.270 118 S C 0.128 174.215 174.600 -0.856 0.000 1.080 118 S CA 0.844 58.665 58.200 -0.632 0.000 1.159 118 S CB 1.074 64.089 63.200 -0.309 0.000 1.091 118 S HN 1.107 nan 8.310 nan 0.000 0.605 119 E N -0.047 119.405 120.200 -1.247 0.000 2.429 119 E HA 0.456 4.805 4.350 -0.000 0.000 0.280 119 E C -1.399 174.937 176.600 -0.441 0.000 1.068 119 E CA -1.007 55.049 56.400 -0.575 0.000 0.837 119 E CB 0.577 30.092 29.700 -0.308 0.000 1.357 119 E HN -0.142 nan 8.360 nan 0.000 0.455 120 M N 1.419 120.979 119.600 -0.068 0.000 2.274 120 M HA 0.438 4.918 4.480 -0.000 0.000 0.344 120 M C -0.746 175.262 176.300 -0.487 0.000 1.161 120 M CA -0.828 54.360 55.300 -0.187 0.000 1.126 120 M CB 1.298 33.882 32.600 -0.027 0.000 1.522 120 M HN 0.515 nan 8.290 nan 0.000 0.461 121 V N 3.991 123.362 119.914 -0.906 0.000 2.638 121 V HA 0.451 4.571 4.120 -0.000 0.000 0.306 121 V C -1.459 174.066 176.094 -0.949 0.000 1.052 121 V CA -0.699 61.001 62.300 -1.000 0.000 0.885 121 V CB 1.971 32.763 31.823 -1.717 0.000 0.999 121 V HN 0.704 nan 8.190 nan 0.000 0.424 122 Y N 1.963 122.133 120.300 -0.217 0.000 2.391 122 Y HA 0.726 5.275 4.550 -0.001 0.000 0.341 122 Y C 0.783 176.767 175.900 0.140 0.000 0.965 122 Y CA -0.499 57.577 58.100 -0.040 0.000 1.067 122 Y CB 2.202 40.648 38.460 -0.023 0.000 1.199 122 Y HN 0.744 nan 8.280 nan 0.000 0.450 123 G N 0.885 109.939 108.800 0.424 0.000 2.528 123 G HA2 0.158 4.117 3.960 -0.000 0.000 0.289 123 G HA3 0.158 4.117 3.960 -0.000 0.000 0.289 123 G C 0.009 175.103 174.900 0.324 0.000 1.192 123 G CA -0.482 44.937 45.100 0.532 0.000 0.921 123 G HN 0.675 nan 8.290 nan 0.000 0.512 124 D N -0.335 120.261 120.400 0.327 0.000 2.350 124 D HA 0.238 4.878 4.640 -0.000 0.000 0.213 124 D C 1.579 178.014 176.300 0.225 0.000 1.031 124 D CA 1.232 55.389 54.000 0.261 0.000 0.861 124 D CB 0.329 41.341 40.800 0.354 0.000 0.926 124 D HN 0.896 nan 8.370 nan 0.000 0.520 125 G N 2.119 111.051 108.800 0.220 0.000 2.829 125 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.628 125 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.628 125 G C 0.072 175.091 174.900 0.198 0.000 1.412 125 G CA 0.027 45.264 45.100 0.227 0.000 0.864 125 G HN 0.190 nan 8.290 nan 0.000 0.544 126 D N -0.824 119.683 120.400 0.179 0.000 2.363 126 D HA 0.421 5.061 4.640 -0.000 0.000 0.214 126 D C 1.788 178.142 176.300 0.090 0.000 1.093 126 D CA 1.128 55.200 54.000 0.119 0.000 0.837 126 D CB 0.064 40.921 40.800 0.095 0.000 0.948 126 D HN 2.191 nan 8.370 nan 0.000 0.507 127 G N 0.046 108.907 108.800 0.101 0.000 2.241 127 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.244 127 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.244 127 G C 1.051 175.965 174.900 0.024 0.000 0.998 127 G CA 0.477 45.618 45.100 0.068 0.000 0.621 127 G HN 0.428 nan 8.290 nan 0.000 0.519 128 Q N -1.311 118.490 119.800 0.001 0.000 2.644 128 Q HA 0.120 4.459 4.340 -0.000 0.000 0.220 128 Q C 2.520 178.435 176.000 -0.140 0.000 0.866 128 Q CA 0.904 56.672 55.803 -0.059 0.000 0.915 128 Q CB 0.123 28.835 28.738 -0.044 0.000 1.191 128 Q HN 0.392 nan 8.270 nan 0.000 0.641 129 T N 0.562 115.043 114.554 -0.122 0.000 2.812 129 T HA 0.036 4.386 4.350 -0.000 0.000 0.264 129 T C 0.046 174.480 174.700 -0.444 0.000 1.042 129 T CA 1.201 63.130 62.100 -0.285 0.000 1.140 129 T CB 0.023 68.833 68.868 -0.098 0.000 0.870 129 T HN -0.058 nan 8.240 nan 0.000 0.445 130 F N -0.261 119.691 119.950 0.004 0.000 2.626 130 F HA 0.579 5.106 4.527 -0.001 0.000 0.311 130 F C -0.316 175.513 175.800 0.047 0.000 1.088 130 F CA -1.926 56.105 58.000 0.051 0.000 0.949 130 F CB 1.516 40.568 39.000 0.087 0.000 1.322 130 F HN -0.046 nan 8.300 nan 0.000 0.461 131 I N -0.810 119.934 120.570 0.290 0.000 2.947 131 I HA 0.687 4.857 4.170 -0.000 0.000 0.314 131 I C -2.714 173.519 176.117 0.193 0.000 1.028 131 I CA -2.988 58.426 61.300 0.191 0.000 1.077 131 I CB 1.468 39.544 38.000 0.127 0.000 1.274 131 I HN 0.231 nan 8.210 nan 0.000 0.485 132 P HA -0.001 nan 4.420 nan 0.000 0.255 132 P C 0.314 177.652 177.300 0.062 0.000 1.161 132 P CA 0.333 63.488 63.100 0.091 0.000 0.768 132 P CB 0.286 32.008 31.700 0.037 0.000 0.746 133 L N 3.352 124.616 121.223 0.068 0.000 2.353 133 L HA -0.169 4.171 4.340 -0.000 0.000 0.220 133 L C 2.109 179.001 176.870 0.036 0.000 1.133 133 L CA 1.856 56.735 54.840 0.065 0.000 0.798 133 L CB -0.841 41.245 42.059 0.045 0.000 0.922 133 L HN 0.371 nan 8.230 nan 0.000 0.445 134 S N -1.391 114.193 115.700 -0.192 0.000 2.607 134 S HA 0.004 4.474 4.470 -0.000 0.000 0.224 134 S C 1.914 176.482 174.600 -0.054 0.000 0.969 134 S CA 0.427 58.367 58.200 -0.433 0.000 0.927 134 S CB -0.525 62.135 63.200 -0.900 0.000 0.772 134 S HN 0.378 nan 8.310 nan 0.000 0.533 135 G N 0.915 109.726 108.800 0.017 0.000 2.744 135 G HA2 0.361 4.321 3.960 -0.000 0.000 0.211 135 G HA3 0.361 4.321 3.960 -0.000 0.000 0.211 135 G C 0.519 175.498 174.900 0.132 0.000 1.143 135 G CA 0.102 45.276 45.100 0.124 0.000 0.788 135 G HN 0.671 nan 8.290 nan 0.000 0.534 136 G N -0.039 108.795 108.800 0.056 0.000 2.347 136 G HA2 0.427 4.387 3.960 -0.000 0.000 0.314 136 G HA3 0.427 4.387 3.960 -0.000 0.000 0.314 136 G C 0.653 175.449 174.900 -0.173 0.000 1.126 136 G CA -0.679 44.402 45.100 -0.032 0.000 0.929 136 G HN 0.139 nan 8.290 nan 0.000 0.441 137 I N 1.882 122.189 120.570 -0.438 0.000 2.394 137 I HA -0.127 4.043 4.170 -0.000 0.000 0.251 137 I C 2.202 178.173 176.117 -0.244 0.000 1.136 137 I CA 1.635 62.550 61.300 -0.643 0.000 1.425 137 I CB 0.207 37.696 38.000 -0.851 0.000 1.079 137 I HN 0.590 nan 8.210 nan 0.000 0.425 138 D N 0.334 120.643 120.400 -0.152 0.000 2.149 138 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 138 D C 2.097 178.420 176.300 0.037 0.000 0.972 138 D CA 1.203 55.169 54.000 -0.056 0.000 0.835 138 D CB -0.974 39.789 40.800 -0.061 0.000 0.966 138 D HN 0.294 nan 8.370 nan 0.000 0.476 139 V N 0.865 120.798 119.914 0.033 0.000 2.255 139 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 139 V C 2.887 179.104 176.094 0.204 0.000 1.051 139 V CA 1.480 63.836 62.300 0.094 0.000 1.018 139 V CB -0.537 31.344 31.823 0.097 0.000 0.641 139 V HN 0.124 nan 8.190 nan 0.000 0.445 140 V N 0.284 120.316 119.914 0.196 0.000 2.287 140 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 140 V C 2.685 178.914 176.094 0.225 0.000 1.053 140 V CA 2.259 64.731 62.300 0.287 0.000 1.027 140 V CB -1.125 30.845 31.823 0.244 0.000 0.646 140 V HN 0.574 nan 8.190 nan 0.000 0.447 141 A N -0.938 121.970 122.820 0.147 0.000 1.969 141 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 141 A C 2.065 179.741 177.584 0.154 0.000 1.169 141 A CA 1.955 54.075 52.037 0.139 0.000 0.635 141 A CB -0.836 18.198 19.000 0.057 0.000 0.810 141 A HN 0.799 nan 8.150 nan 0.000 0.445 142 H N -0.411 118.692 119.070 0.056 0.000 2.321 142 H HA -0.102 4.453 4.556 -0.000 0.000 0.300 142 H C 1.916 177.239 175.328 -0.009 0.000 1.087 142 H CA 1.830 57.890 56.048 0.020 0.000 1.319 142 H CB 0.150 29.939 29.762 0.046 0.000 1.379 142 H HN 0.361 nan 8.280 nan 0.000 0.501 143 E N 0.527 120.919 120.200 0.320 0.000 2.107 143 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 143 E C 2.504 179.163 176.600 0.098 0.000 0.982 143 E CA 0.655 57.247 56.400 0.320 0.000 0.809 143 E CB -0.143 29.730 29.700 0.288 0.000 0.756 143 E HN 0.552 nan 8.360 nan 0.000 0.459 144 L N 0.778 122.028 121.223 0.044 0.000 2.201 144 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 144 L C 2.318 179.034 176.870 -0.257 0.000 1.105 144 L CA 1.020 55.777 54.840 -0.138 0.000 0.775 144 L CB -0.397 41.668 42.059 0.009 0.000 0.913 144 L HN 0.079 nan 8.230 nan 0.000 0.440 145 T N -2.193 112.274 114.554 -0.145 0.000 2.915 145 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 145 T C 1.767 176.316 174.700 -0.252 0.000 1.071 145 T CA 0.777 62.770 62.100 -0.178 0.000 1.132 145 T CB -0.254 68.586 68.868 -0.045 0.000 0.878 145 T HN 0.330 nan 8.240 nan 0.000 0.479 146 H N 1.172 120.125 119.070 -0.196 0.000 2.387 146 H HA 0.044 4.600 4.556 -0.000 0.000 0.299 146 H C 2.556 177.665 175.328 -0.364 0.000 1.099 146 H CA 1.350 57.314 56.048 -0.140 0.000 1.315 146 H CB -0.532 29.242 29.762 0.021 0.000 1.380 146 H HN 0.409 nan 8.280 nan 0.000 0.513 147 A N 0.494 122.862 122.820 -0.754 0.000 1.933 147 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 147 A C 2.861 180.293 177.584 -0.254 0.000 1.175 147 A CA 1.505 52.939 52.037 -1.006 0.000 0.628 147 A CB -0.770 17.028 19.000 -2.004 0.000 0.814 147 A HN 0.218 nan 8.150 nan 0.000 0.444 148 V N -0.371 119.385 119.914 -0.263 0.000 2.295 148 V HA -0.238 3.881 4.120 -0.000 0.000 0.246 148 V C 2.744 178.814 176.094 -0.040 0.000 1.049 148 V CA 2.523 64.729 62.300 -0.156 0.000 1.024 148 V CB -1.339 30.275 31.823 -0.349 0.000 0.648 148 V HN 0.590 nan 8.190 nan 0.000 0.447 149 T N -0.403 114.121 114.554 -0.051 0.000 2.720 149 T HA -0.207 4.142 4.350 -0.000 0.000 0.268 149 T C 1.656 176.375 174.700 0.031 0.000 1.037 149 T CA 1.760 63.855 62.100 -0.008 0.000 1.144 149 T CB -0.436 68.444 68.868 0.019 0.000 0.864 149 T HN 0.464 nan 8.240 nan 0.000 0.444 150 D N 0.210 120.658 120.400 0.081 0.000 2.123 150 D HA -0.076 4.564 4.640 -0.000 0.000 0.196 150 D C 1.543 177.824 176.300 -0.033 0.000 0.992 150 D CA 1.174 55.218 54.000 0.073 0.000 0.833 150 D CB -0.328 40.564 40.800 0.153 0.000 0.954 150 D HN 0.489 nan 8.370 nan 0.000 0.455 151 Y N 0.009 120.333 120.300 0.040 0.000 2.561 151 Y HA -0.011 4.539 4.550 -0.001 0.000 0.291 151 Y C 2.139 178.030 175.900 -0.014 0.000 1.141 151 Y CA 0.989 59.111 58.100 0.037 0.000 1.303 151 Y CB 0.149 38.646 38.460 0.062 0.000 1.015 151 Y HN 0.076 nan 8.280 nan 0.000 0.547 152 T N -4.689 109.903 114.554 0.063 0.000 3.330 152 T HA 0.321 4.671 4.350 -0.000 0.000 0.185 152 T C 2.137 176.813 174.700 -0.040 0.000 0.874 152 T CA 0.371 62.462 62.100 -0.015 0.000 1.268 152 T CB -0.815 68.003 68.868 -0.084 0.000 1.866 152 T HN -0.072 nan 8.240 nan 0.000 0.395 153 A N 1.243 124.032 122.820 -0.053 0.000 1.933 153 A HA 0.401 4.721 4.320 -0.000 0.000 0.218 153 A C 2.182 179.743 177.584 -0.039 0.000 1.175 153 A CA 1.813 53.822 52.037 -0.046 0.000 0.628 153 A CB -1.693 17.284 19.000 -0.039 0.000 0.814 153 A HN 2.035 nan 8.150 nan 0.000 0.444 154 G N -1.312 107.465 108.800 -0.038 0.000 2.198 154 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.257 154 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.257 154 G C -0.001 174.859 174.900 -0.066 0.000 1.042 154 G CA 0.194 45.271 45.100 -0.039 0.000 0.791 154 G HN 0.530 nan 8.290 nan 0.000 0.502 155 L N 0.511 121.671 121.223 -0.104 0.000 2.559 155 L HA 0.239 4.579 4.340 -0.000 0.000 0.274 155 L C 1.760 178.472 176.870 -0.264 0.000 1.205 155 L CA -0.075 54.676 54.840 -0.147 0.000 0.907 155 L CB 0.244 42.215 42.059 -0.145 0.000 1.153 155 L HN 0.445 nan 8.230 nan 0.000 0.490 156 I N 0.094 120.578 120.570 -0.144 0.000 2.823 156 I HA 0.056 4.226 4.170 -0.000 0.000 0.290 156 I C -0.352 175.676 176.117 -0.148 0.000 1.091 156 I CA -0.268 60.978 61.300 -0.090 0.000 1.365 156 I CB 0.312 38.317 38.000 0.009 0.000 1.427 156 I HN 0.350 nan 8.210 nan 0.000 0.583 157 Y N 3.483 123.800 120.300 0.028 0.000 2.960 157 Y HA 0.260 4.810 4.550 -0.000 0.000 0.393 157 Y C 0.218 176.134 175.900 0.027 0.000 1.118 157 Y CA -0.193 57.921 58.100 0.023 0.000 1.850 157 Y CB -0.335 38.124 38.460 -0.001 0.000 1.827 157 Y HN 0.610 nan 8.280 nan 0.000 0.463 158 Q N -1.548 118.318 119.800 0.109 0.000 2.578 158 Q HA 0.380 4.720 4.340 -0.000 0.000 0.284 158 Q C -0.647 175.390 176.000 0.061 0.000 0.960 158 Q CA -1.150 54.708 55.803 0.092 0.000 0.809 158 Q CB 1.408 30.196 28.738 0.083 0.000 1.462 158 Q HN 0.200 nan 8.270 nan 0.000 0.392 159 N N 0.689 119.425 118.700 0.059 0.000 1.279 159 N HA -0.284 4.456 4.740 -0.000 0.000 0.104 159 N C 0.582 176.101 175.510 0.014 0.000 0.824 159 N CA 1.647 54.710 53.050 0.023 0.000 0.843 159 N CB -0.764 37.721 38.487 -0.004 0.000 0.916 159 N HN 0.885 nan 8.380 nan 0.000 0.671 160 E N 0.236 120.402 120.200 -0.056 0.000 2.150 160 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 160 E C 1.734 178.419 176.600 0.142 0.000 0.985 160 E CA 1.511 57.856 56.400 -0.091 0.000 0.814 160 E CB -0.134 29.366 29.700 -0.335 0.000 0.752 160 E HN 0.455 nan 8.360 nan 0.000 0.466 161 S N 0.530 116.278 115.700 0.080 0.000 2.383 161 S HA -0.097 4.372 4.470 -0.000 0.000 0.227 161 S C 2.095 176.729 174.600 0.056 0.000 1.026 161 S CA 0.947 59.195 58.200 0.080 0.000 0.981 161 S CB -0.357 62.855 63.200 0.019 0.000 0.818 161 S HN 0.443 nan 8.310 nan 0.000 0.472 162 G N 1.431 110.259 108.800 0.046 0.000 2.408 162 G HA2 0.020 3.980 3.960 -0.000 0.000 0.217 162 G HA3 0.020 3.980 3.960 -0.000 0.000 0.217 162 G C 1.530 176.493 174.900 0.104 0.000 1.150 162 G CA 0.729 45.847 45.100 0.032 0.000 0.776 162 G HN 0.582 nan 8.290 nan 0.000 0.542 163 A N 0.611 123.543 122.820 0.187 0.000 1.969 163 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 163 A C 2.355 180.104 177.584 0.276 0.000 1.169 163 A CA 1.023 53.223 52.037 0.272 0.000 0.635 163 A CB -0.285 18.987 19.000 0.453 0.000 0.810 163 A HN 0.381 nan 8.150 nan 0.000 0.445 164 I N -0.128 120.620 120.570 0.298 0.000 2.252 164 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 164 I C 2.513 178.710 176.117 0.134 0.000 1.102 164 I CA 1.238 62.657 61.300 0.198 0.000 1.385 164 I CB -0.405 37.718 38.000 0.206 0.000 1.064 164 I HN 0.392 nan 8.210 nan 0.000 0.414 165 N N 1.066 119.818 118.700 0.088 0.000 2.018 165 N HA -0.244 4.495 4.740 -0.000 0.000 0.196 165 N C 1.795 177.382 175.510 0.128 0.000 1.043 165 N CA 1.731 54.812 53.050 0.052 0.000 0.856 165 N CB -0.126 38.281 38.487 -0.132 0.000 1.042 165 N HN 0.205 nan 8.380 nan 0.000 0.423 166 E N 0.634 120.943 120.200 0.181 0.000 2.058 166 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 166 E C 1.857 178.533 176.600 0.127 0.000 0.997 166 E CA 1.226 57.747 56.400 0.202 0.000 0.801 166 E CB -0.619 29.175 29.700 0.156 0.000 0.746 166 E HN 0.486 nan 8.360 nan 0.000 0.450 167 A N 1.142 124.032 122.820 0.117 0.000 1.930 167 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 167 A C 2.214 179.819 177.584 0.035 0.000 1.175 167 A CA 0.938 53.023 52.037 0.080 0.000 0.627 167 A CB -0.407 18.629 19.000 0.060 0.000 0.815 167 A HN 0.156 nan 8.150 nan 0.000 0.443 168 I N 0.019 120.632 120.570 0.070 0.000 2.226 168 I HA -0.174 3.995 4.170 -0.000 0.000 0.245 168 I C 2.532 178.696 176.117 0.078 0.000 1.100 168 I CA 1.654 63.032 61.300 0.129 0.000 1.374 168 I CB -1.382 36.743 38.000 0.208 0.000 1.057 168 I HN 0.225 nan 8.210 nan 0.000 0.413 169 S N 0.469 116.076 115.700 -0.156 0.000 2.382 169 S HA -0.161 4.309 4.470 -0.000 0.000 0.228 169 S C 1.556 176.059 174.600 -0.160 0.000 1.027 169 S CA 1.187 59.125 58.200 -0.437 0.000 0.991 169 S CB -0.134 62.211 63.200 -1.425 0.000 0.823 169 S HN 0.421 nan 8.310 nan 0.000 0.469 170 D N 1.142 121.566 120.400 0.040 0.000 2.149 170 D HA 0.049 4.689 4.640 -0.000 0.000 0.201 170 D C 1.809 178.122 176.300 0.022 0.000 0.972 170 D CA 0.638 54.746 54.000 0.181 0.000 0.835 170 D CB -0.238 40.671 40.800 0.181 0.000 0.966 170 D HN 0.351 nan 8.370 nan 0.000 0.476 171 I N -0.049 120.470 120.570 -0.086 0.000 2.179 171 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 171 I C 1.937 177.828 176.117 -0.376 0.000 1.088 171 I CA 0.932 62.063 61.300 -0.282 0.000 1.357 171 I CB -0.157 37.524 38.000 -0.532 0.000 1.051 171 I HN -0.105 nan 8.210 nan 0.000 0.409 172 F N 0.646 120.555 119.950 -0.069 0.000 2.325 172 F HA 0.004 4.530 4.527 -0.000 0.000 0.299 172 F C 2.418 178.115 175.800 -0.172 0.000 1.090 172 F CA 1.075 59.012 58.000 -0.105 0.000 1.392 172 F CB -1.064 37.955 39.000 0.031 0.000 1.053 172 F HN -0.007 nan 8.300 nan 0.000 0.521 173 G N -0.739 108.086 108.800 0.041 0.000 2.421 173 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 173 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 173 G C 1.777 176.628 174.900 -0.082 0.000 1.171 173 G CA 1.463 46.573 45.100 0.017 0.000 0.775 173 G HN 0.261 nan 8.290 nan 0.000 0.543 174 T N 1.422 115.913 114.554 -0.105 0.000 2.708 174 T HA -0.047 4.302 4.350 -0.000 0.000 0.266 174 T C 2.440 177.052 174.700 -0.145 0.000 1.037 174 T CA 0.984 62.985 62.100 -0.165 0.000 1.146 174 T CB -0.235 68.485 68.868 -0.246 0.000 0.865 174 T HN 0.137 nan 8.240 nan 0.000 0.435 175 L N 0.718 121.800 121.223 -0.234 0.000 2.083 175 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 175 L C 2.634 179.324 176.870 -0.299 0.000 1.083 175 L CA 0.757 55.459 54.840 -0.230 0.000 0.752 175 L CB -0.671 41.240 42.059 -0.247 0.000 0.899 175 L HN 0.151 nan 8.230 nan 0.000 0.433 176 V N 0.013 119.641 119.914 -0.476 0.000 2.343 176 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 176 V C 2.487 178.519 176.094 -0.102 0.000 1.051 176 V CA 2.077 64.133 62.300 -0.406 0.000 1.036 176 V CB -0.460 31.158 31.823 -0.341 0.000 0.654 176 V HN 0.523 nan 8.190 nan 0.000 0.451 177 E N -0.397 119.722 120.200 -0.135 0.000 2.110 177 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 177 E C 2.067 178.551 176.600 -0.192 0.000 0.988 177 E CA 1.524 57.818 56.400 -0.178 0.000 0.804 177 E CB -0.179 29.372 29.700 -0.249 0.000 0.745 177 E HN 0.586 nan 8.360 nan 0.000 0.458 178 F N -0.437 119.407 119.950 -0.175 0.000 2.146 178 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 178 F C 2.244 178.030 175.800 -0.024 0.000 1.096 178 F CA 1.447 59.372 58.000 -0.125 0.000 1.275 178 F CB -0.570 38.333 39.000 -0.161 0.000 1.008 178 F HN 0.172 nan 8.300 nan 0.000 0.480 179 Y N 0.576 120.922 120.300 0.076 0.000 2.224 179 Y HA -0.183 4.367 4.550 -0.000 0.000 0.289 179 Y C 2.146 178.075 175.900 0.048 0.000 1.146 179 Y CA 1.306 59.455 58.100 0.082 0.000 1.182 179 Y CB -0.466 38.077 38.460 0.138 0.000 0.983 179 Y HN -0.032 nan 8.280 nan 0.000 0.524 180 A N -0.034 122.795 122.820 0.015 0.000 2.208 180 A HA 0.015 4.335 4.320 -0.000 0.000 0.209 180 A C 1.034 178.567 177.584 -0.086 0.000 1.161 180 A CA 0.716 52.708 52.037 -0.075 0.000 0.782 180 A CB -0.592 18.441 19.000 0.055 0.000 0.816 180 A HN 0.634 nan 8.150 nan 0.000 0.477 181 N N -1.030 117.615 118.700 -0.092 0.000 2.740 181 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 181 N C -0.210 175.231 175.510 -0.114 0.000 1.062 181 N CA 1.253 54.240 53.050 -0.105 0.000 0.704 181 N CB -1.604 36.840 38.487 -0.072 0.000 0.968 181 N HN 0.650 nan 8.380 nan 0.000 0.547 182 K N 1.251 121.564 120.400 -0.145 0.000 2.290 182 K HA 0.215 4.535 4.320 -0.000 0.000 0.250 182 K C -0.204 176.296 176.600 -0.167 0.000 1.092 182 K CA -0.436 55.783 56.287 -0.113 0.000 1.006 182 K CB -0.091 32.365 32.500 -0.073 0.000 1.549 182 K HN 0.250 nan 8.250 nan 0.000 0.436 183 N N 3.131 121.741 118.700 -0.150 0.000 2.686 183 N HA -0.131 4.608 4.740 -0.000 0.000 0.261 183 N C -2.519 172.832 175.510 -0.264 0.000 1.001 183 N CA 0.415 53.370 53.050 -0.158 0.000 0.764 183 N CB -0.579 37.847 38.487 -0.102 0.000 0.898 183 N HN 0.500 nan 8.380 nan 0.000 0.544 184 P HA 0.223 nan 4.420 nan 0.000 0.274 184 P C -0.177 176.716 177.300 -0.678 0.000 1.231 184 P CA 0.324 62.934 63.100 -0.816 0.000 0.790 184 P CB 0.812 31.499 31.700 -1.690 0.000 0.951 185 D N -0.611 119.428 120.400 -0.601 0.000 2.768 185 D HA 0.253 4.893 4.640 -0.000 0.000 0.327 185 D C -1.221 174.963 176.300 -0.193 0.000 1.302 185 D CA -0.610 53.275 54.000 -0.191 0.000 0.897 185 D CB -0.095 40.689 40.800 -0.027 0.000 1.420 185 D HN 0.225 nan 8.370 nan 0.000 0.494 186 W N 0.279 121.679 121.300 0.167 0.000 2.937 186 W HA 0.345 5.005 4.660 -0.000 0.000 0.435 186 W C -0.100 176.461 176.519 0.070 0.000 0.912 186 W CA -0.387 57.056 57.345 0.164 0.000 2.209 186 W CB 0.502 30.071 29.460 0.182 0.000 1.144 186 W HN 0.068 nan 8.180 nan 0.000 0.762 187 E N 0.467 120.759 120.200 0.154 0.000 2.264 187 E HA 0.448 4.798 4.350 -0.000 0.000 0.260 187 E C -0.322 176.309 176.600 0.051 0.000 0.961 187 E CA -0.862 55.612 56.400 0.124 0.000 0.834 187 E CB 2.351 32.116 29.700 0.108 0.000 1.230 187 E HN -0.228 nan 8.360 nan 0.000 0.412 188 I N 0.185 120.765 120.570 0.017 0.000 2.433 188 I HA 0.254 4.424 4.170 -0.000 0.000 0.292 188 I C 1.027 177.107 176.117 -0.062 0.000 1.001 188 I CA -0.263 61.024 61.300 -0.021 0.000 1.119 188 I CB 0.714 38.706 38.000 -0.013 0.000 1.289 188 I HN 0.802 nan 8.210 nan 0.000 0.438 189 G N 5.092 113.875 108.800 -0.029 0.000 2.160 189 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.251 189 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.251 189 G C 0.975 175.914 174.900 0.065 0.000 1.008 189 G CA 0.629 45.741 45.100 0.021 0.000 0.724 189 G HN 0.795 nan 8.290 nan 0.000 0.514 190 E N 0.489 120.710 120.200 0.034 0.000 2.204 190 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 190 E C 1.293 177.936 176.600 0.073 0.000 0.989 190 E CA 1.523 57.963 56.400 0.066 0.000 0.824 190 E CB -0.309 29.415 29.700 0.040 0.000 0.756 190 E HN 0.413 nan 8.360 nan 0.000 0.477 191 D N 1.025 121.457 120.400 0.053 0.000 2.269 191 D HA -0.074 4.566 4.640 -0.000 0.000 0.208 191 D C 1.866 178.220 176.300 0.090 0.000 0.963 191 D CA 1.606 55.636 54.000 0.050 0.000 0.864 191 D CB 0.409 41.222 40.800 0.023 0.000 0.936 191 D HN 0.348 nan 8.370 nan 0.000 0.505 192 V N -2.747 117.259 119.914 0.153 0.000 3.477 192 V HA 0.240 4.360 4.120 -0.000 0.000 0.297 192 V C 0.082 176.344 176.094 0.281 0.000 1.433 192 V CA -0.691 61.740 62.300 0.218 0.000 1.052 192 V CB -0.748 31.233 31.823 0.264 0.000 0.895 192 V HN -0.101 nan 8.190 nan 0.000 0.438 193 Y N 3.182 123.494 120.300 0.020 0.000 2.310 193 Y HA 0.498 5.048 4.550 -0.001 0.000 0.326 193 Y C 1.103 176.870 175.900 -0.223 0.000 1.151 193 Y CA -0.095 57.862 58.100 -0.238 0.000 1.195 193 Y CB 0.981 39.284 38.460 -0.262 0.000 1.210 193 Y HN 0.570 nan 8.280 nan 0.000 0.483 194 T N 5.280 119.345 114.554 -0.816 0.000 2.587 194 T HA -0.129 4.221 4.350 -0.000 0.000 0.493 194 T C -1.884 172.653 174.700 -0.271 0.000 0.797 194 T CA 0.119 61.860 62.100 -0.598 0.000 2.583 194 T CB -1.066 67.326 68.868 -0.793 0.000 1.650 194 T HN 0.688 nan 8.240 nan 0.000 0.477 195 P HA -0.055 nan 4.420 nan 0.000 0.219 195 P C 1.729 178.986 177.300 -0.070 0.000 1.146 195 P CA 1.557 64.614 63.100 -0.073 0.000 0.808 195 P CB -0.437 31.246 31.700 -0.028 0.000 0.779 196 G N -0.869 107.876 108.800 -0.091 0.000 2.777 196 G HA2 0.098 4.058 3.960 -0.000 0.000 0.211 196 G HA3 0.098 4.058 3.960 -0.000 0.000 0.211 196 G C 0.691 175.549 174.900 -0.070 0.000 1.149 196 G CA -0.048 45.010 45.100 -0.069 0.000 0.785 196 G HN 0.245 nan 8.290 nan 0.000 0.536 197 I N 1.666 122.178 120.570 -0.097 0.000 2.339 197 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 197 I C -0.289 175.801 176.117 -0.044 0.000 0.994 197 I CA -0.523 60.733 61.300 -0.073 0.000 1.191 197 I CB 2.065 40.004 38.000 -0.102 0.000 1.343 197 I HN -0.127 nan 8.210 nan 0.000 0.458 198 S N 3.667 119.357 115.700 -0.017 0.000 2.610 198 S HA 0.497 4.967 4.470 -0.000 0.000 0.273 198 S C 1.082 175.696 174.600 0.024 0.000 1.274 198 S CA 0.107 58.308 58.200 0.002 0.000 1.023 198 S CB 1.447 64.649 63.200 0.003 0.000 0.962 198 S HN 1.088 nan 8.310 nan 0.000 0.523 199 G N 1.416 110.239 108.800 0.040 0.000 2.189 199 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.267 199 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.267 199 G C -0.227 174.744 174.900 0.118 0.000 0.975 199 G CA 0.484 45.623 45.100 0.066 0.000 0.644 199 G HN 0.840 nan 8.290 nan 0.000 0.537 200 D N -0.048 120.431 120.400 0.131 0.000 2.487 200 D HA 0.808 5.447 4.640 -0.000 0.000 0.262 200 D C 0.489 176.887 176.300 0.163 0.000 1.130 200 D CA 0.033 54.169 54.000 0.227 0.000 1.038 200 D CB 1.230 42.165 40.800 0.226 0.000 1.142 200 D HN 0.960 nan 8.370 nan 0.000 0.575 201 S N -1.823 113.837 115.700 -0.067 0.000 2.672 201 S HA 0.317 4.787 4.470 -0.000 0.000 0.271 201 S C 0.253 174.353 174.600 -0.834 0.000 1.171 201 S CA -0.780 57.278 58.200 -0.237 0.000 0.817 201 S CB 0.521 63.657 63.200 -0.106 0.000 1.150 201 S HN 0.202 nan 8.310 nan 0.000 0.478 202 L N 0.479 121.216 121.223 -0.811 0.000 2.131 202 L HA 0.400 4.739 4.340 -0.000 0.000 0.206 202 L C 1.190 177.726 176.870 -0.556 0.000 1.087 202 L CA 1.559 55.886 54.840 -0.855 0.000 0.767 202 L CB -0.823 40.930 42.059 -0.511 0.000 0.917 202 L HN 0.629 nan 8.230 nan 0.000 0.441 203 R N -2.260 118.054 120.500 -0.309 0.000 2.739 203 R HA 0.508 4.847 4.340 -0.000 0.000 0.271 203 R C -1.025 175.375 176.300 0.166 0.000 1.010 203 R CA -0.461 55.642 56.100 0.005 0.000 0.897 203 R CB 2.119 32.447 30.300 0.047 0.000 1.236 203 R HN -0.136 nan 8.270 nan 0.000 0.466 204 S N 1.082 116.951 115.700 0.282 0.000 2.502 204 S HA 0.350 4.820 4.470 -0.000 0.000 0.304 204 S C 0.558 175.220 174.600 0.104 0.000 1.097 204 S CA -0.631 57.689 58.200 0.200 0.000 1.045 204 S CB 1.315 64.603 63.200 0.148 0.000 1.019 204 S HN 0.658 nan 8.310 nan 0.000 0.481 205 M N 2.828 122.496 119.600 0.115 0.000 2.435 205 M HA 0.017 4.497 4.480 -0.000 0.000 0.265 205 M C 2.116 178.300 176.300 -0.193 0.000 1.104 205 M CA 0.800 56.145 55.300 0.075 0.000 1.140 205 M CB -0.265 32.521 32.600 0.310 0.000 1.372 205 M HN 0.790 nan 8.290 nan 0.000 0.456 206 S N -0.757 114.704 115.700 -0.399 0.000 2.461 206 S HA -0.056 4.413 4.470 -0.000 0.000 0.228 206 S C 0.510 174.736 174.600 -0.624 0.000 1.005 206 S CA 0.779 58.312 58.200 -1.111 0.000 0.942 206 S CB -0.043 62.501 63.200 -1.094 0.000 0.776 206 S HN 0.414 nan 8.310 nan 0.000 0.514 207 D N 0.708 120.917 120.400 -0.317 0.000 2.527 207 D HA 0.379 5.019 4.640 -0.000 0.000 0.242 207 D C -2.633 173.597 176.300 -0.116 0.000 1.285 207 D CA -1.795 52.080 54.000 -0.209 0.000 0.886 207 D CB 1.368 42.050 40.800 -0.198 0.000 1.402 207 D HN -0.115 nan 8.370 nan 0.000 0.528 208 P HA -0.041 nan 4.420 nan 0.000 0.218 208 P C 1.231 178.549 177.300 0.029 0.000 1.149 208 P CA 1.033 64.150 63.100 0.029 0.000 0.817 208 P CB 0.282 32.018 31.700 0.061 0.000 0.785 209 A N 0.009 122.835 122.820 0.010 0.000 2.125 209 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 209 A C 2.229 179.770 177.584 -0.072 0.000 1.156 209 A CA 1.330 53.374 52.037 0.012 0.000 0.671 209 A CB -1.146 17.879 19.000 0.042 0.000 0.794 209 A HN 0.138 nan 8.150 nan 0.000 0.459 210 K N -1.328 118.956 120.400 -0.193 0.000 2.103 210 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 210 K C 0.318 176.602 176.600 -0.527 0.000 1.048 210 K CA 1.602 57.642 56.287 -0.413 0.000 0.930 210 K CB -0.220 31.932 32.500 -0.580 0.000 0.716 210 K HN 0.552 nan 8.250 nan 0.000 0.444 211 Y N -0.620 119.688 120.300 0.013 0.000 2.658 211 Y HA 0.287 4.836 4.550 -0.000 0.000 0.276 211 Y C 1.060 176.971 175.900 0.018 0.000 1.167 211 Y CA -0.049 58.059 58.100 0.014 0.000 1.230 211 Y CB 0.936 39.396 38.460 0.000 0.000 1.144 211 Y HN 0.315 nan 8.280 nan 0.000 0.529 212 G N -0.566 108.291 108.800 0.096 0.000 2.175 212 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 212 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 212 G C -0.082 174.874 174.900 0.092 0.000 0.982 212 G CA 0.029 45.181 45.100 0.086 0.000 0.641 212 G HN 0.284 nan 8.290 nan 0.000 0.527 213 D N 1.621 122.087 120.400 0.110 0.000 2.312 213 D HA 0.496 5.136 4.640 -0.000 0.000 0.248 213 D C -2.061 174.317 176.300 0.129 0.000 1.086 213 D CA -1.172 52.899 54.000 0.119 0.000 0.948 213 D CB 1.318 42.198 40.800 0.133 0.000 1.162 213 D HN 0.169 nan 8.370 nan 0.000 0.446 214 P HA 0.131 nan 4.420 nan 0.000 0.275 214 P C -0.239 177.185 177.300 0.208 0.000 1.228 214 P CA -0.226 62.984 63.100 0.185 0.000 0.786 214 P CB 0.794 32.609 31.700 0.192 0.000 0.927 215 D N -0.820 119.746 120.400 0.277 0.000 2.563 215 D HA 0.104 4.744 4.640 -0.000 0.000 0.237 215 D C -0.020 176.586 176.300 0.510 0.000 1.282 215 D CA 0.070 54.271 54.000 0.334 0.000 0.816 215 D CB -0.267 40.738 40.800 0.341 0.000 1.066 215 D HN 0.387 nan 8.370 nan 0.000 0.501 216 H N -0.783 118.450 119.070 0.271 0.000 3.046 216 H HA 0.081 4.637 4.556 -0.000 0.000 0.363 216 H C -0.881 174.569 175.328 0.204 0.000 1.203 216 H CA -0.553 55.609 56.048 0.190 0.000 1.169 216 H CB 1.365 31.078 29.762 -0.081 0.000 1.851 216 H HN -0.168 nan 8.280 nan 0.000 0.546 217 Y N 2.924 123.139 120.300 -0.142 0.000 2.274 217 Y HA -0.231 4.318 4.550 -0.000 0.000 0.290 217 Y C 2.476 178.482 175.900 0.178 0.000 1.145 217 Y CA 2.405 60.557 58.100 0.086 0.000 1.203 217 Y CB 0.093 38.571 38.460 0.029 0.000 0.984 217 Y HN 0.590 nan 8.280 nan 0.000 0.533 218 S N -0.633 115.310 115.700 0.405 0.000 2.442 218 S HA -0.173 4.297 4.470 -0.000 0.000 0.236 218 S C 1.541 176.172 174.600 0.052 0.000 1.007 218 S CA 1.246 59.544 58.200 0.164 0.000 0.965 218 S CB -0.409 62.859 63.200 0.113 0.000 0.773 218 S HN 0.497 nan 8.310 nan 0.000 0.504 219 K N 1.535 121.996 120.400 0.102 0.000 2.410 219 K HA 0.144 4.464 4.320 -0.000 0.000 0.200 219 K C 0.518 177.159 176.600 0.068 0.000 1.023 219 K CA -0.325 56.008 56.287 0.078 0.000 1.149 219 K CB 0.183 32.760 32.500 0.129 0.000 0.859 219 K HN 0.585 nan 8.250 nan 0.000 0.514 220 R N 0.417 120.908 120.500 -0.014 0.000 2.643 220 R HA -0.007 4.333 4.340 -0.000 0.000 0.270 220 R C -0.561 175.756 176.300 0.029 0.000 1.061 220 R CA -0.409 55.681 56.100 -0.017 0.000 1.107 220 R CB 0.121 30.280 30.300 -0.234 0.000 0.999 220 R HN -0.058 nan 8.270 nan 0.000 0.460 221 Y N 2.095 122.382 120.300 -0.021 0.000 2.359 221 Y HA 0.093 4.643 4.550 -0.000 0.000 0.334 221 Y C 0.620 176.496 175.900 -0.040 0.000 1.058 221 Y CA 0.348 58.441 58.100 -0.010 0.000 1.244 221 Y CB 1.262 39.739 38.460 0.030 0.000 1.187 221 Y HN 0.853 nan 8.280 nan 0.000 0.510 222 T N 1.852 116.010 114.554 -0.661 0.000 3.132 222 T HA 0.407 4.757 4.350 -0.000 0.000 0.274 222 T C 0.763 175.090 174.700 -0.622 0.000 1.011 222 T CA 0.094 61.886 62.100 -0.514 0.000 0.899 222 T CB -0.476 68.218 68.868 -0.290 0.000 1.089 222 T HN 0.746 nan 8.240 nan 0.000 0.543 223 G N 1.519 109.619 108.800 -1.167 0.000 2.504 223 G HA2 0.393 4.352 3.960 -0.000 0.000 0.257 223 G HA3 0.393 4.352 3.960 -0.000 0.000 0.257 223 G C 1.002 175.765 174.900 -0.228 0.000 1.451 223 G CA 0.380 45.113 45.100 -0.611 0.000 1.059 223 G HN 0.414 nan 8.290 nan 0.000 0.550 224 T N -2.779 111.806 114.554 0.051 0.000 2.985 224 T HA 0.215 4.565 4.350 -0.000 0.000 0.254 224 T C 0.849 175.669 174.700 0.201 0.000 1.021 224 T CA -0.026 62.142 62.100 0.113 0.000 0.957 224 T CB 0.172 69.080 68.868 0.065 0.000 1.047 224 T HN 0.336 nan 8.240 nan 0.000 0.511 225 Q N 1.750 121.734 119.800 0.307 0.000 2.492 225 Q HA 0.156 4.496 4.340 -0.000 0.000 0.238 225 Q C 0.105 176.211 176.000 0.176 0.000 1.045 225 Q CA 0.297 56.214 55.803 0.189 0.000 0.934 225 Q CB 0.152 28.959 28.738 0.115 0.000 1.276 225 Q HN 0.465 nan 8.270 nan 0.000 0.521 226 D N 0.721 121.192 120.400 0.117 0.000 2.708 226 D HA -0.252 4.388 4.640 -0.000 0.000 0.236 226 D C -0.833 175.571 176.300 0.172 0.000 1.146 226 D CA 1.186 55.275 54.000 0.149 0.000 0.662 226 D CB -1.633 39.244 40.800 0.128 0.000 1.059 226 D HN 0.887 nan 8.370 nan 0.000 0.428 227 N N -1.304 117.482 118.700 0.143 0.000 2.740 227 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 227 N C 0.722 176.314 175.510 0.137 0.000 1.062 227 N CA 0.696 53.821 53.050 0.126 0.000 0.704 227 N CB -1.226 37.336 38.487 0.124 0.000 0.968 227 N HN 0.931 nan 8.380 nan 0.000 0.547 228 G N -1.175 107.731 108.800 0.177 0.000 2.171 228 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.238 228 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.238 228 G C 0.746 175.802 174.900 0.259 0.000 1.039 228 G CA 0.523 45.730 45.100 0.178 0.000 0.759 228 G HN 1.433 nan 8.290 nan 0.000 0.501 229 G N -2.202 106.790 108.800 0.319 0.000 2.212 229 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.255 229 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.255 229 G C 1.728 176.752 174.900 0.208 0.000 1.062 229 G CA 1.464 46.741 45.100 0.295 0.000 0.815 229 G HN 2.189 nan 8.290 nan 0.000 0.497 230 V N -3.452 116.554 119.914 0.153 0.000 2.490 230 V HA -0.096 4.023 4.120 -0.000 0.000 0.250 230 V C 1.955 178.050 176.094 0.002 0.000 1.061 230 V CA 2.578 64.921 62.300 0.072 0.000 1.064 230 V CB -0.619 31.208 31.823 0.007 0.000 0.670 230 V HN 0.529 nan 8.190 nan 0.000 0.461 231 H N -0.921 118.244 119.070 0.158 0.000 2.551 231 H HA 0.447 5.003 4.556 -0.000 0.000 0.271 231 H C 1.774 177.170 175.328 0.113 0.000 0.984 231 H CA 0.853 56.986 56.048 0.142 0.000 1.164 231 H CB 0.296 30.116 29.762 0.097 0.000 1.437 231 H HN 0.428 nan 8.280 nan 0.000 0.550 232 I N -0.307 120.386 120.570 0.205 0.000 2.900 232 I HA -0.085 4.085 4.170 -0.000 0.000 0.251 232 I C 1.320 177.556 176.117 0.197 0.000 1.102 232 I CA 0.261 61.652 61.300 0.152 0.000 1.457 232 I CB 0.104 38.133 38.000 0.049 0.000 1.285 232 I HN 0.107 nan 8.210 nan 0.000 0.459 233 N N 1.085 119.932 118.700 0.244 0.000 2.550 233 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 233 N C 1.848 177.584 175.510 0.378 0.000 1.110 233 N CA 1.170 54.416 53.050 0.326 0.000 0.912 233 N CB -0.227 38.459 38.487 0.333 0.000 0.968 233 N HN 0.359 nan 8.380 nan 0.000 0.448 234 S N -0.855 115.010 115.700 0.275 0.000 2.447 234 S HA -0.046 4.424 4.470 -0.000 0.000 0.233 234 S C 2.110 176.799 174.600 0.147 0.000 1.006 234 S CA 0.918 59.242 58.200 0.208 0.000 0.957 234 S CB -0.753 62.557 63.200 0.183 0.000 0.773 234 S HN 0.305 nan 8.310 nan 0.000 0.507 235 G N 1.966 110.863 108.800 0.162 0.000 2.462 235 G HA2 -0.100 3.859 3.960 -0.000 0.000 0.220 235 G HA3 -0.100 3.859 3.960 -0.000 0.000 0.220 235 G C 1.305 176.263 174.900 0.096 0.000 1.121 235 G CA 0.953 46.127 45.100 0.124 0.000 0.758 235 G HN 0.598 nan 8.290 nan 0.000 0.559 236 I N 0.506 121.155 120.570 0.132 0.000 2.252 236 I HA -0.095 4.075 4.170 -0.000 0.000 0.245 236 I C 2.363 178.448 176.117 -0.053 0.000 1.102 236 I CA 0.465 61.827 61.300 0.103 0.000 1.385 236 I CB -0.064 38.095 38.000 0.265 0.000 1.064 236 I HN 0.060 nan 8.210 nan 0.000 0.414 237 I N 0.623 121.115 120.570 -0.131 0.000 2.333 237 I HA -0.181 3.989 4.170 -0.000 0.000 0.246 237 I C 2.173 178.221 176.117 -0.114 0.000 1.106 237 I CA 1.262 62.458 61.300 -0.173 0.000 1.411 237 I CB -1.717 36.176 38.000 -0.177 0.000 1.082 237 I HN 0.248 nan 8.210 nan 0.000 0.420 238 N N 1.477 120.147 118.700 -0.050 0.000 2.061 238 N HA -0.248 4.492 4.740 -0.000 0.000 0.193 238 N C 1.840 177.317 175.510 -0.055 0.000 1.030 238 N CA 1.409 54.441 53.050 -0.029 0.000 0.856 238 N CB -0.356 38.154 38.487 0.039 0.000 1.023 238 N HN 0.292 nan 8.380 nan 0.000 0.424 239 K N 0.997 121.351 120.400 -0.077 0.000 2.057 239 K HA 0.037 4.357 4.320 -0.000 0.000 0.207 239 K C 1.809 178.312 176.600 -0.162 0.000 1.049 239 K CA 1.396 57.603 56.287 -0.134 0.000 0.931 239 K CB -0.557 31.848 32.500 -0.157 0.000 0.714 239 K HN 0.126 nan 8.250 nan 0.000 0.440 240 A N 0.546 123.234 122.820 -0.221 0.000 1.908 240 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 240 A C 2.386 179.791 177.584 -0.299 0.000 1.181 240 A CA 2.099 53.924 52.037 -0.353 0.000 0.627 240 A CB -1.109 17.475 19.000 -0.694 0.000 0.818 240 A HN 0.459 nan 8.150 nan 0.000 0.445 241 A N -1.520 121.151 122.820 -0.249 0.000 1.898 241 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 241 A C 2.141 179.560 177.584 -0.275 0.000 1.181 241 A CA 1.616 53.487 52.037 -0.277 0.000 0.620 241 A CB -0.856 17.907 19.000 -0.396 0.000 0.819 241 A HN 0.763 nan 8.150 nan 0.000 0.442 242 Y N 0.652 120.713 120.300 -0.398 0.000 2.128 242 Y HA -0.206 4.344 4.550 -0.000 0.000 0.284 242 Y C 1.916 177.478 175.900 -0.562 0.000 1.154 242 Y CA 2.012 59.688 58.100 -0.706 0.000 1.149 242 Y CB -0.318 37.767 38.460 -0.625 0.000 0.976 242 Y HN 0.218 nan 8.280 nan 0.000 0.505 243 L N -0.390 120.621 121.223 -0.352 0.000 2.083 243 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 243 L C 2.448 179.117 176.870 -0.335 0.000 1.083 243 L CA 1.384 56.019 54.840 -0.341 0.000 0.752 243 L CB -0.563 41.394 42.059 -0.171 0.000 0.899 243 L HN 0.289 nan 8.230 nan 0.000 0.433 244 I N -0.992 119.418 120.570 -0.266 0.000 2.163 244 I HA -0.338 3.831 4.170 -0.000 0.000 0.243 244 I C 2.833 178.819 176.117 -0.218 0.000 1.085 244 I CA 1.594 62.791 61.300 -0.171 0.000 1.347 244 I CB -0.277 37.693 38.000 -0.051 0.000 1.044 244 I HN 0.221 nan 8.210 nan 0.000 0.408 245 S N -0.217 115.293 115.700 -0.316 0.000 2.345 245 S HA -0.143 4.327 4.470 -0.000 0.000 0.219 245 S C 1.968 176.325 174.600 -0.404 0.000 1.031 245 S CA 1.118 59.136 58.200 -0.303 0.000 0.984 245 S CB 0.029 63.069 63.200 -0.268 0.000 0.874 245 S HN 0.352 nan 8.310 nan 0.000 0.451 246 Q N 0.193 119.559 119.800 -0.724 0.000 2.373 246 Q HA 0.315 4.655 4.340 -0.000 0.000 0.210 246 Q C 1.276 176.994 176.000 -0.469 0.000 0.913 246 Q CA 0.687 56.079 55.803 -0.685 0.000 0.911 246 Q CB -0.103 27.917 28.738 -1.198 0.000 1.040 246 Q HN 0.634 nan 8.270 nan 0.000 0.521 247 G N -0.222 108.311 108.800 -0.445 0.000 2.795 247 G HA2 0.172 4.132 3.960 -0.000 0.000 0.664 247 G HA3 0.172 4.132 3.960 -0.000 0.000 0.664 247 G C -0.007 174.781 174.900 -0.188 0.000 1.381 247 G CA -0.086 44.866 45.100 -0.247 0.000 0.853 247 G HN 0.716 nan 8.290 nan 0.000 0.545 248 G N -2.292 106.456 108.800 -0.087 0.000 2.356 248 G HA2 0.650 4.609 3.960 -0.000 0.000 0.300 248 G HA3 0.650 4.609 3.960 -0.000 0.000 0.300 248 G C -0.792 174.114 174.900 0.011 0.000 1.331 248 G CA 0.569 45.655 45.100 -0.024 0.000 0.905 248 G HN 1.715 nan 8.290 nan 0.000 0.587 249 T N 0.332 114.907 114.554 0.036 0.000 2.809 249 T HA 0.626 4.976 4.350 -0.000 0.000 0.284 249 T C -1.155 173.609 174.700 0.107 0.000 0.992 249 T CA -0.240 61.894 62.100 0.056 0.000 0.957 249 T CB 1.240 70.123 68.868 0.024 0.000 0.942 249 T HN 0.829 nan 8.240 nan 0.000 0.439 250 H N 1.935 121.007 119.070 0.004 0.000 2.924 250 H HA 0.341 4.897 4.556 -0.000 0.000 0.333 250 H C -0.801 174.589 175.328 0.103 0.000 0.979 250 H CA -0.970 55.073 56.048 -0.007 0.000 1.326 250 H CB 0.153 29.948 29.762 0.054 0.000 1.600 250 H HN 0.685 nan 8.280 nan 0.000 0.520 251 Y N 3.023 123.151 120.300 -0.288 0.000 3.491 251 Y HA -0.251 4.299 4.550 -0.000 0.000 0.215 251 Y C 1.638 177.490 175.900 -0.080 0.000 1.219 251 Y CA 1.740 59.712 58.100 -0.213 0.000 1.485 251 Y CB -1.499 36.805 38.460 -0.261 0.000 1.450 251 Y HN 1.117 nan 8.280 nan 0.000 0.603 252 G N -1.991 106.833 108.800 0.039 0.000 2.159 252 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.256 252 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.256 252 G C -0.168 174.766 174.900 0.057 0.000 0.977 252 G CA -0.034 45.090 45.100 0.041 0.000 0.652 252 G HN 0.678 nan 8.290 nan 0.000 0.531 253 V N 1.194 121.159 119.914 0.085 0.000 2.370 253 V HA 0.658 4.778 4.120 -0.000 0.000 0.283 253 V C 0.497 176.635 176.094 0.074 0.000 1.023 253 V CA -0.353 61.997 62.300 0.084 0.000 0.857 253 V CB 1.744 33.635 31.823 0.114 0.000 0.985 253 V HN 0.273 nan 8.190 nan 0.000 0.443 254 S N 3.740 119.467 115.700 0.045 0.000 2.499 254 S HA 0.635 5.105 4.470 -0.000 0.000 0.279 254 S C -0.296 174.312 174.600 0.014 0.000 1.219 254 S CA -0.431 57.785 58.200 0.026 0.000 1.062 254 S CB 1.403 64.611 63.200 0.013 0.000 0.978 254 S HN 0.495 nan 8.310 nan 0.000 0.489 255 V N 4.243 124.154 119.914 -0.005 0.000 2.487 255 V HA 0.375 4.495 4.120 -0.000 0.000 0.298 255 V C -0.297 175.763 176.094 -0.057 0.000 1.028 255 V CA -0.830 61.452 62.300 -0.030 0.000 0.860 255 V CB 1.875 33.669 31.823 -0.047 0.000 0.991 255 V HN 0.641 nan 8.190 nan 0.000 0.427 256 V N 4.042 123.923 119.914 -0.056 0.000 2.408 256 V HA 0.455 4.575 4.120 -0.000 0.000 0.267 256 V C 1.121 177.155 176.094 -0.099 0.000 1.047 256 V CA -0.114 62.144 62.300 -0.070 0.000 0.937 256 V CB 1.102 32.893 31.823 -0.053 0.000 0.999 256 V HN 0.993 nan 8.190 nan 0.000 0.472 257 G N 4.025 112.747 108.800 -0.129 0.000 2.442 257 G HA2 0.403 4.363 3.960 -0.000 0.000 0.249 257 G HA3 0.403 4.363 3.960 -0.000 0.000 0.249 257 G C 0.616 175.436 174.900 -0.134 0.000 1.263 257 G CA -0.330 44.669 45.100 -0.167 0.000 0.846 257 G HN 0.998 nan 8.290 nan 0.000 0.555 258 I N -0.152 120.336 120.570 -0.136 0.000 4.082 258 I HA 0.549 4.719 4.170 -0.000 0.000 0.337 258 I C 0.831 176.880 176.117 -0.112 0.000 1.352 258 I CA 0.079 61.303 61.300 -0.127 0.000 1.097 258 I CB -0.120 37.793 38.000 -0.146 0.000 1.048 258 I HN 0.916 nan 8.210 nan 0.000 0.393 259 G N 1.915 110.648 108.800 -0.112 0.000 2.663 259 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 259 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 259 G C 0.069 174.932 174.900 -0.062 0.000 1.288 259 G CA -0.273 44.775 45.100 -0.087 0.000 0.836 259 G HN 0.299 nan 8.290 nan 0.000 0.584 260 R N -0.243 120.218 120.500 -0.064 0.000 2.115 260 R HA 0.014 4.354 4.340 -0.000 0.000 0.226 260 R C 2.162 178.462 176.300 0.001 0.000 1.100 260 R CA 1.579 57.642 56.100 -0.062 0.000 0.980 260 R CB -0.181 29.999 30.300 -0.200 0.000 0.875 260 R HN 0.660 nan 8.270 nan 0.000 0.445 261 D N 0.846 121.256 120.400 0.017 0.000 2.097 261 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 261 D C 1.595 177.966 176.300 0.118 0.000 0.984 261 D CA 1.300 55.340 54.000 0.066 0.000 0.826 261 D CB 0.257 41.084 40.800 0.045 0.000 0.973 261 D HN 0.027 nan 8.370 nan 0.000 0.460 262 K N -0.427 120.027 120.400 0.090 0.000 2.097 262 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 262 K C 2.060 178.777 176.600 0.194 0.000 1.050 262 K CA 0.546 56.918 56.287 0.142 0.000 0.938 262 K CB -0.182 32.290 32.500 -0.047 0.000 0.718 262 K HN 0.163 nan 8.250 nan 0.000 0.442 263 L N 0.951 122.250 121.223 0.126 0.000 1.989 263 L HA -0.119 4.221 4.340 -0.000 0.000 0.211 263 L C 2.158 179.174 176.870 0.242 0.000 1.071 263 L CA 2.187 57.125 54.840 0.163 0.000 0.749 263 L CB -1.050 41.023 42.059 0.023 0.000 0.890 263 L HN 0.189 nan 8.230 nan 0.000 0.431 264 G N -0.907 108.013 108.800 0.199 0.000 2.446 264 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 264 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 264 G C 1.694 176.933 174.900 0.564 0.000 1.168 264 G CA 0.960 46.274 45.100 0.358 0.000 0.771 264 G HN 0.427 nan 8.290 nan 0.000 0.551 265 K N -0.201 120.476 120.400 0.462 0.000 2.057 265 K HA 0.034 4.354 4.320 -0.000 0.000 0.207 265 K C 2.450 179.290 176.600 0.399 0.000 1.049 265 K CA 0.964 57.512 56.287 0.436 0.000 0.931 265 K CB -0.219 32.479 32.500 0.329 0.000 0.714 265 K HN 0.340 nan 8.250 nan 0.000 0.440 266 I N -0.247 120.557 120.570 0.390 0.000 2.252 266 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 266 I C 1.838 178.105 176.117 0.251 0.000 1.102 266 I CA 1.204 62.685 61.300 0.302 0.000 1.385 266 I CB -0.120 38.060 38.000 0.300 0.000 1.064 266 I HN 0.034 nan 8.210 nan 0.000 0.414 267 F N -0.545 119.553 119.950 0.247 0.000 2.293 267 F HA -0.168 4.359 4.527 -0.000 0.000 0.297 267 F C 2.352 178.354 175.800 0.337 0.000 1.089 267 F CA 1.083 59.235 58.000 0.254 0.000 1.377 267 F CB -0.581 38.523 39.000 0.174 0.000 1.051 267 F HN 0.005 nan 8.300 nan 0.000 0.511 268 Y N 0.774 121.346 120.300 0.454 0.000 2.224 268 Y HA -0.204 4.346 4.550 -0.000 0.000 0.289 268 Y C 2.687 178.618 175.900 0.052 0.000 1.146 268 Y CA 1.695 59.881 58.100 0.143 0.000 1.182 268 Y CB -0.323 38.013 38.460 -0.206 0.000 0.983 268 Y HN -0.080 nan 8.280 nan 0.000 0.524 269 R N -0.054 120.514 120.500 0.114 0.000 2.075 269 R HA -0.102 4.237 4.340 -0.000 0.000 0.232 269 R C 2.358 178.622 176.300 -0.060 0.000 1.126 269 R CA 1.196 57.294 56.100 -0.004 0.000 0.963 269 R CB -0.487 29.872 30.300 0.098 0.000 0.858 269 R HN 0.383 nan 8.270 nan 0.000 0.435 270 A N 1.065 123.899 122.820 0.024 0.000 1.902 270 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 270 A C 2.020 179.584 177.584 -0.033 0.000 1.181 270 A CA 1.235 53.298 52.037 0.043 0.000 0.623 270 A CB -0.615 18.334 19.000 -0.085 0.000 0.818 270 A HN 0.386 nan 8.150 nan 0.000 0.443 271 L N 0.415 121.600 121.223 -0.063 0.000 2.046 271 L HA -0.124 4.215 4.340 -0.000 0.000 0.208 271 L C 2.580 179.323 176.870 -0.211 0.000 1.077 271 L CA 2.973 57.754 54.840 -0.098 0.000 0.747 271 L CB -0.726 41.278 42.059 -0.093 0.000 0.896 271 L HN 0.544 nan 8.230 nan 0.000 0.432 272 T N -4.931 109.403 114.554 -0.366 0.000 3.057 272 T HA 0.035 4.384 4.350 -0.000 0.000 0.254 272 T C 1.568 176.086 174.700 -0.303 0.000 1.094 272 T CA 0.332 62.211 62.100 -0.369 0.000 1.088 272 T CB 0.056 68.595 68.868 -0.549 0.000 0.934 272 T HN 0.363 nan 8.240 nan 0.000 0.497 273 Q N -0.771 118.810 119.800 -0.365 0.000 2.369 273 Q HA 0.258 4.597 4.340 -0.000 0.000 0.254 273 Q C 0.480 176.096 176.000 -0.640 0.000 0.858 273 Q CA 0.582 56.051 55.803 -0.557 0.000 0.961 273 Q CB 0.499 28.726 28.738 -0.851 0.000 1.119 273 Q HN 0.661 nan 8.270 nan 0.000 0.538 274 Y N -0.503 119.744 120.300 -0.089 0.000 2.499 274 Y HA 0.326 4.875 4.550 -0.000 0.000 0.253 274 Y C 0.625 176.482 175.900 -0.072 0.000 1.105 274 Y CA -0.340 57.714 58.100 -0.078 0.000 1.240 274 Y CB 1.002 39.410 38.460 -0.087 0.000 1.289 274 Y HN -0.131 nan 8.280 nan 0.000 0.534 275 L N 1.070 122.317 121.223 0.040 0.000 2.375 275 L HA 0.459 4.798 4.340 -0.000 0.000 0.271 275 L C 0.650 177.519 176.870 -0.001 0.000 1.107 275 L CA -0.412 54.440 54.840 0.020 0.000 0.806 275 L CB 1.260 43.325 42.059 0.010 0.000 1.146 275 L HN 0.111 nan 8.230 nan 0.000 0.447 276 T N -1.879 112.675 114.554 0.001 0.000 2.926 276 T HA 0.429 4.779 4.350 -0.000 0.000 0.289 276 T C -2.218 172.476 174.700 -0.011 0.000 1.054 276 T CA -1.970 60.126 62.100 -0.007 0.000 1.015 276 T CB 1.963 70.830 68.868 -0.001 0.000 1.167 276 T HN 0.228 nan 8.240 nan 0.000 0.526 277 P HA -0.056 nan 4.420 nan 0.000 0.216 277 P C 1.171 178.462 177.300 -0.015 0.000 1.150 277 P CA 1.447 64.534 63.100 -0.021 0.000 0.843 277 P CB -0.143 31.547 31.700 -0.016 0.000 0.787 278 T N -5.412 109.139 114.554 -0.004 0.000 3.214 278 T HA 0.274 4.623 4.350 -0.000 0.000 0.264 278 T C 0.485 175.192 174.700 0.012 0.000 1.012 278 T CA -0.432 61.670 62.100 0.002 0.000 0.901 278 T CB -0.743 68.126 68.868 0.001 0.000 1.070 278 T HN -0.190 nan 8.240 nan 0.000 0.561 279 S N 3.788 119.499 115.700 0.018 0.000 2.560 279 S HA 0.302 4.771 4.470 -0.000 0.000 0.284 279 S C 0.638 175.278 174.600 0.066 0.000 1.327 279 S CA -0.555 57.664 58.200 0.032 0.000 1.055 279 S CB 0.198 63.419 63.200 0.035 0.000 0.868 279 S HN 0.878 nan 8.310 nan 0.000 0.506 280 N N 0.825 119.568 118.700 0.071 0.000 2.725 280 N HA 0.395 5.135 4.740 -0.000 0.000 0.312 280 N C 0.371 176.033 175.510 0.254 0.000 1.295 280 N CA -0.912 52.211 53.050 0.121 0.000 0.914 280 N CB -0.311 38.199 38.487 0.038 0.000 1.177 280 N HN 0.286 nan 8.380 nan 0.000 0.601 281 F N -0.395 119.571 119.950 0.027 0.000 2.126 281 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 281 F C 2.712 178.441 175.800 -0.118 0.000 1.096 281 F CA 1.034 59.035 58.000 0.002 0.000 1.255 281 F CB -1.223 37.796 39.000 0.031 0.000 0.997 281 F HN 0.576 nan 8.300 nan 0.000 0.479 282 S N -0.478 115.250 115.700 0.046 0.000 2.368 282 S HA -0.221 4.249 4.470 -0.000 0.000 0.225 282 S C 1.966 176.488 174.600 -0.130 0.000 1.030 282 S CA 1.435 59.580 58.200 -0.093 0.000 0.999 282 S CB -0.213 62.934 63.200 -0.088 0.000 0.844 282 S HN 0.505 nan 8.310 nan 0.000 0.459 283 Q N -0.065 119.692 119.800 -0.071 0.000 2.167 283 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 283 Q C 2.186 178.107 176.000 -0.131 0.000 0.970 283 Q CA 1.269 57.019 55.803 -0.088 0.000 0.855 283 Q CB -0.281 28.436 28.738 -0.036 0.000 0.911 283 Q HN 0.504 nan 8.270 nan 0.000 0.438 284 L N 1.102 122.257 121.223 -0.113 0.000 2.017 284 L HA -0.185 4.154 4.340 -0.000 0.000 0.208 284 L C 2.411 179.024 176.870 -0.428 0.000 1.073 284 L CA 1.786 56.525 54.840 -0.169 0.000 0.745 284 L CB -0.443 41.590 42.059 -0.043 0.000 0.894 284 L HN 0.051 nan 8.230 nan 0.000 0.432 285 R N -0.229 119.858 120.500 -0.688 0.000 2.094 285 R HA -0.221 4.119 4.340 -0.000 0.000 0.239 285 R C 2.153 178.102 176.300 -0.585 0.000 1.137 285 R CA 1.846 57.274 56.100 -1.119 0.000 0.943 285 R CB -0.620 29.093 30.300 -0.978 0.000 0.850 285 R HN 0.512 nan 8.270 nan 0.000 0.433 286 A N 0.701 123.293 122.820 -0.380 0.000 1.908 286 A HA -0.132 4.187 4.320 -0.000 0.000 0.218 286 A C 2.416 179.811 177.584 -0.315 0.000 1.181 286 A CA 1.856 53.718 52.037 -0.291 0.000 0.627 286 A CB -0.869 17.997 19.000 -0.224 0.000 0.818 286 A HN 0.615 nan 8.150 nan 0.000 0.445 287 A N -0.194 122.450 122.820 -0.294 0.000 1.877 287 A HA 0.132 4.451 4.320 -0.000 0.000 0.216 287 A C 2.522 179.961 177.584 -0.242 0.000 1.186 287 A CA 2.265 54.145 52.037 -0.262 0.000 0.620 287 A CB -1.046 17.891 19.000 -0.105 0.000 0.822 287 A HN 1.093 nan 8.150 nan 0.000 0.443 288 A N -0.787 121.857 122.820 -0.293 0.000 1.930 288 A HA 0.067 4.386 4.320 -0.000 0.000 0.217 288 A C 2.230 179.726 177.584 -0.146 0.000 1.175 288 A CA 1.625 53.506 52.037 -0.259 0.000 0.627 288 A CB -0.847 17.971 19.000 -0.303 0.000 0.815 288 A HN 0.360 nan 8.150 nan 0.000 0.443 289 V N -0.128 119.675 119.914 -0.185 0.000 2.295 289 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 289 V C 2.766 178.787 176.094 -0.122 0.000 1.049 289 V CA 2.398 64.628 62.300 -0.117 0.000 1.024 289 V CB -0.695 31.045 31.823 -0.138 0.000 0.648 289 V HN 0.700 nan 8.190 nan 0.000 0.447 290 Q N 0.342 120.006 119.800 -0.227 0.000 2.124 290 Q HA -0.153 4.186 4.340 -0.000 0.000 0.202 290 Q C 2.307 178.219 176.000 -0.147 0.000 0.977 290 Q CA 2.246 57.883 55.803 -0.277 0.000 0.850 290 Q CB -0.456 27.917 28.738 -0.609 0.000 0.901 290 Q HN 0.625 nan 8.270 nan 0.000 0.429 291 S N 0.031 115.688 115.700 -0.072 0.000 2.368 291 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 291 S C 1.910 176.550 174.600 0.066 0.000 1.030 291 S CA 1.020 59.279 58.200 0.097 0.000 0.999 291 S CB -0.556 62.716 63.200 0.119 0.000 0.844 291 S HN 0.598 nan 8.310 nan 0.000 0.459 292 A N 1.249 124.115 122.820 0.076 0.000 1.930 292 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 292 A C 2.298 179.961 177.584 0.132 0.000 1.175 292 A CA 1.814 53.962 52.037 0.185 0.000 0.627 292 A CB -1.204 17.913 19.000 0.194 0.000 0.815 292 A HN 0.459 nan 8.150 nan 0.000 0.443 293 T N 0.488 115.073 114.554 0.052 0.000 2.708 293 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 293 T C 1.513 176.215 174.700 0.002 0.000 1.037 293 T CA 1.629 63.744 62.100 0.025 0.000 1.146 293 T CB -0.445 68.413 68.868 -0.017 0.000 0.865 293 T HN 0.473 nan 8.240 nan 0.000 0.435 294 D N 1.058 121.454 120.400 -0.006 0.000 2.104 294 D HA -0.043 4.597 4.640 -0.000 0.000 0.194 294 D C 2.111 178.356 176.300 -0.091 0.000 0.994 294 D CA 0.960 54.952 54.000 -0.014 0.000 0.830 294 D CB -0.387 40.435 40.800 0.037 0.000 0.959 294 D HN 0.312 nan 8.370 nan 0.000 0.452 295 L N -1.178 119.928 121.223 -0.196 0.000 2.095 295 L HA -0.101 4.239 4.340 -0.000 0.000 0.204 295 L C 1.636 178.126 176.870 -0.634 0.000 1.080 295 L CA 0.865 55.396 54.840 -0.514 0.000 0.759 295 L CB -0.065 41.476 42.059 -0.864 0.000 0.914 295 L HN 0.080 nan 8.230 nan 0.000 0.439 296 Y N -0.866 119.453 120.300 0.032 0.000 2.426 296 Y HA 0.483 5.033 4.550 -0.000 0.000 0.249 296 Y C 1.028 176.937 175.900 0.016 0.000 1.103 296 Y CA -0.035 58.079 58.100 0.024 0.000 1.256 296 Y CB 0.525 39.000 38.460 0.025 0.000 1.208 296 Y HN 0.075 nan 8.280 nan 0.000 0.519 297 G N 0.245 109.106 108.800 0.102 0.000 2.617 297 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.686 297 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.686 297 G C 0.613 175.550 174.900 0.061 0.000 1.214 297 G CA -0.220 44.919 45.100 0.064 0.000 0.796 297 G HN 0.346 nan 8.290 nan 0.000 0.654 298 S N -1.279 114.440 115.700 0.032 0.000 2.447 298 S HA -0.008 4.462 4.470 -0.000 0.000 0.233 298 S C 1.906 176.521 174.600 0.024 0.000 1.006 298 S CA 2.286 60.499 58.200 0.022 0.000 0.957 298 S CB -0.226 62.977 63.200 0.005 0.000 0.773 298 S HN 2.152 nan 8.310 nan 0.000 0.507 299 T N 0.493 115.063 114.554 0.027 0.000 3.214 299 T HA 0.377 4.726 4.350 -0.000 0.000 0.264 299 T C 0.490 175.206 174.700 0.026 0.000 1.012 299 T CA -0.045 62.068 62.100 0.021 0.000 0.901 299 T CB -0.214 68.664 68.868 0.016 0.000 1.070 299 T HN 0.460 nan 8.240 nan 0.000 0.561 300 S N 0.485 116.210 115.700 0.042 0.000 2.617 300 S HA 0.276 4.745 4.470 -0.000 0.000 0.269 300 S C 1.316 175.925 174.600 0.015 0.000 1.292 300 S CA -0.580 57.644 58.200 0.040 0.000 1.010 300 S CB 1.680 64.937 63.200 0.094 0.000 0.944 300 S HN 0.175 nan 8.310 nan 0.000 0.536 301 Q N 0.920 120.713 119.800 -0.012 0.000 2.135 301 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 301 Q C 1.599 177.574 176.000 -0.041 0.000 0.981 301 Q CA 2.270 58.055 55.803 -0.030 0.000 0.856 301 Q CB -0.654 28.053 28.738 -0.050 0.000 0.902 301 Q HN 0.885 nan 8.270 nan 0.000 0.425 302 E N -0.817 119.339 120.200 -0.073 0.000 2.038 302 E HA -0.151 4.198 4.350 -0.000 0.000 0.195 302 E C 2.005 178.614 176.600 0.015 0.000 1.000 302 E CA 1.582 57.928 56.400 -0.090 0.000 0.803 302 E CB -0.419 29.133 29.700 -0.247 0.000 0.750 302 E HN 0.198 nan 8.360 nan 0.000 0.448 303 V N 0.955 120.902 119.914 0.055 0.000 2.332 303 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 303 V C 2.211 178.329 176.094 0.040 0.000 1.055 303 V CA 1.854 64.189 62.300 0.058 0.000 1.038 303 V CB -0.889 30.965 31.823 0.051 0.000 0.651 303 V HN 0.384 nan 8.190 nan 0.000 0.450 304 A N -0.510 122.324 122.820 0.024 0.000 1.883 304 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 304 A C 2.483 180.080 177.584 0.022 0.000 1.186 304 A CA 2.527 54.575 52.037 0.018 0.000 0.624 304 A CB -0.746 18.257 19.000 0.006 0.000 0.822 304 A HN 0.521 nan 8.150 nan 0.000 0.444 305 S N -0.656 115.049 115.700 0.009 0.000 2.387 305 S HA -0.081 4.389 4.470 -0.000 0.000 0.226 305 S C 1.898 176.519 174.600 0.035 0.000 1.026 305 S CA 1.178 59.378 58.200 0.000 0.000 0.972 305 S CB -0.406 62.773 63.200 -0.034 0.000 0.814 305 S HN 0.351 nan 8.310 nan 0.000 0.477 306 V N 2.300 122.259 119.914 0.075 0.000 2.255 306 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 306 V C 2.282 178.518 176.094 0.236 0.000 1.051 306 V CA 1.747 64.147 62.300 0.168 0.000 1.018 306 V CB -0.598 31.331 31.823 0.178 0.000 0.641 306 V HN 0.445 nan 8.190 nan 0.000 0.445 307 K N -0.569 119.920 120.400 0.149 0.000 2.057 307 K HA -0.198 4.121 4.320 -0.000 0.000 0.207 307 K C 2.337 179.015 176.600 0.130 0.000 1.049 307 K CA 1.325 57.694 56.287 0.136 0.000 0.931 307 K CB -0.256 32.281 32.500 0.061 0.000 0.714 307 K HN 0.429 nan 8.250 nan 0.000 0.440 308 Q N 0.170 120.019 119.800 0.082 0.000 2.084 308 Q HA -0.114 4.225 4.340 -0.000 0.000 0.202 308 Q C 2.222 178.256 176.000 0.056 0.000 0.978 308 Q CA 1.584 57.423 55.803 0.060 0.000 0.844 308 Q CB -0.251 28.506 28.738 0.032 0.000 0.898 308 Q HN 0.341 nan 8.270 nan 0.000 0.426 309 A N -0.042 122.790 122.820 0.020 0.000 1.898 309 A HA -0.127 4.192 4.320 -0.000 0.000 0.216 309 A C 1.882 179.389 177.584 -0.129 0.000 1.181 309 A CA 1.015 53.004 52.037 -0.080 0.000 0.620 309 A CB -0.745 18.144 19.000 -0.185 0.000 0.819 309 A HN 0.266 nan 8.150 nan 0.000 0.442 310 F N 0.451 120.407 119.950 0.010 0.000 2.186 310 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 310 F C 2.063 177.856 175.800 -0.013 0.000 1.090 310 F CA 1.464 59.455 58.000 -0.014 0.000 1.307 310 F CB -0.275 38.702 39.000 -0.038 0.000 1.019 310 F HN 0.178 nan 8.300 nan 0.000 0.489 311 D N 0.176 120.674 120.400 0.163 0.000 2.097 311 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 311 D C 2.364 178.732 176.300 0.112 0.000 0.989 311 D CA 1.463 55.529 54.000 0.111 0.000 0.827 311 D CB -0.604 40.252 40.800 0.093 0.000 0.966 311 D HN 0.203 nan 8.370 nan 0.000 0.456 312 A N 0.417 123.314 122.820 0.127 0.000 1.978 312 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 312 A C 2.178 179.926 177.584 0.274 0.000 1.170 312 A CA 1.861 54.028 52.037 0.217 0.000 0.636 312 A CB -0.510 18.627 19.000 0.229 0.000 0.810 312 A HN 0.263 nan 8.150 nan 0.000 0.448 313 V N -4.133 115.843 119.914 0.103 0.000 3.596 313 V HA 0.552 4.672 4.120 -0.000 0.000 0.289 313 V C 1.206 177.009 176.094 -0.484 0.000 1.336 313 V CA 0.603 62.867 62.300 -0.060 0.000 1.137 313 V CB -0.804 31.016 31.823 -0.005 0.000 0.966 313 V HN 1.501 nan 8.190 nan 0.000 0.428 314 G N -0.063 108.560 108.800 -0.294 0.000 2.132 314 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.234 314 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.234 314 G C -0.042 174.797 174.900 -0.101 0.000 0.989 314 G CA 0.013 44.968 45.100 -0.241 0.000 0.676 314 G HN 0.841 nan 8.290 nan 0.000 0.522 315 V N 0.613 120.495 119.914 -0.053 0.000 2.333 315 V HA 0.615 4.735 4.120 -0.000 0.000 0.274 315 V C 0.453 176.510 176.094 -0.062 0.000 1.028 315 V CA -0.280 61.952 62.300 -0.113 0.000 0.851 315 V CB 1.406 33.284 31.823 0.091 0.000 1.000 315 V HN 0.328 nan 8.190 nan 0.000 0.456 316 K N 0.000 120.329 120.400 -0.119 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 316 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543