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 1lnd_1_E DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.101 176.117 -0.026 0.000 1.063 1 I CA 0.000 61.235 61.300 -0.108 0.000 1.566 1 I CB 0.000 37.797 38.000 -0.338 0.000 1.214 2 T N 4.151 118.683 114.554 -0.036 0.000 2.758 2 T HA 0.771 5.121 4.350 0.000 0.000 0.285 2 T C 0.152 174.848 174.700 -0.007 0.000 0.981 2 T CA -0.345 61.752 62.100 -0.004 0.000 0.965 2 T CB 1.750 70.616 68.868 -0.003 0.000 0.927 2 T HN 0.948 nan 8.240 nan 0.000 0.448 3 G N 1.780 110.592 108.800 0.020 0.000 2.500 3 G HA2 0.526 4.486 3.960 0.000 0.000 0.299 3 G HA3 0.526 4.486 3.960 0.000 0.000 0.299 3 G C -1.217 173.725 174.900 0.070 0.000 1.242 3 G CA -0.628 44.489 45.100 0.029 0.000 0.859 3 G HN 0.539 nan 8.290 nan 0.000 0.481 4 T N 1.465 116.090 114.554 0.119 0.000 2.767 4 T HA 0.583 4.933 4.350 0.000 0.000 0.284 4 T C 0.260 175.061 174.700 0.168 0.000 0.973 4 T CA -0.084 62.104 62.100 0.146 0.000 0.996 4 T CB 1.259 70.247 68.868 0.199 0.000 0.927 4 T HN 0.479 nan 8.240 nan 0.000 0.456 5 S N 2.648 118.419 115.700 0.119 0.000 2.549 5 S HA 0.490 4.960 4.470 0.000 0.000 0.279 5 S C 0.536 175.213 174.600 0.128 0.000 1.321 5 S CA -0.391 57.876 58.200 0.112 0.000 1.054 5 S CB 0.883 64.121 63.200 0.063 0.000 0.899 5 S HN 0.807 nan 8.310 nan 0.000 0.497 6 T N 1.498 116.141 114.554 0.148 0.000 2.671 6 T HA 0.590 4.940 4.350 0.000 0.000 0.300 6 T C -1.733 173.031 174.700 0.107 0.000 1.238 6 T CA -0.500 61.682 62.100 0.137 0.000 1.020 6 T CB 0.988 69.973 68.868 0.196 0.000 1.503 6 T HN 0.300 nan 8.240 nan 0.000 0.497 7 V N 1.451 121.410 119.914 0.075 0.000 2.531 7 V HA 0.795 4.915 4.120 0.000 0.000 0.301 7 V C 0.722 176.833 176.094 0.029 0.000 1.034 7 V CA -0.284 62.045 62.300 0.048 0.000 0.865 7 V CB 1.280 33.122 31.823 0.032 0.000 0.995 7 V HN 1.095 nan 8.190 nan 0.000 0.424 8 G N 2.105 110.925 108.800 0.034 0.000 2.932 8 G HA2 0.749 4.709 3.960 0.000 0.000 0.283 8 G HA3 0.749 4.709 3.960 0.000 0.000 0.283 8 G C -1.432 173.479 174.900 0.018 0.000 1.336 8 G CA -0.779 44.351 45.100 0.050 0.000 1.056 8 G HN 0.747 nan 8.290 nan 0.000 0.522 9 V N -0.799 119.139 119.914 0.040 0.000 2.841 9 V HA 0.943 5.063 4.120 0.000 0.000 0.310 9 V C 0.141 176.050 176.094 -0.309 0.000 1.090 9 V CA 0.586 62.842 62.300 -0.074 0.000 0.930 9 V CB 1.699 33.544 31.823 0.035 0.000 1.014 9 V HN 1.565 nan 8.190 nan 0.000 0.425 10 G N 4.710 113.196 108.800 -0.522 0.000 2.706 10 G HA2 0.653 4.614 3.960 0.000 0.000 0.307 10 G HA3 0.653 4.614 3.960 0.000 0.000 0.307 10 G C -1.717 172.782 174.900 -0.668 0.000 1.307 10 G CA -0.916 43.643 45.100 -0.902 0.000 0.790 10 G HN 0.798 nan 8.290 nan 0.000 0.503 11 R N -0.645 119.569 120.500 -0.477 0.000 2.621 11 R HA 0.602 4.942 4.340 0.000 0.000 0.292 11 R C 0.282 176.480 176.300 -0.170 0.000 0.969 11 R CA -0.289 55.704 56.100 -0.178 0.000 0.887 11 R CB 1.786 32.133 30.300 0.080 0.000 1.180 11 R HN 0.835 nan 8.270 nan 0.000 0.450 12 G N 0.779 109.477 108.800 -0.170 0.000 2.537 12 G HA2 0.209 4.169 3.960 0.000 0.000 0.297 12 G HA3 0.209 4.169 3.960 0.000 0.000 0.297 12 G C 0.850 175.703 174.900 -0.078 0.000 1.310 12 G CA -0.605 44.390 45.100 -0.175 0.000 1.027 12 G HN 0.395 nan 8.290 nan 0.000 0.505 13 V N -0.018 119.859 119.914 -0.062 0.000 2.324 13 V HA -0.151 3.969 4.120 0.000 0.000 0.250 13 V C 2.557 178.663 176.094 0.020 0.000 1.060 13 V CA 1.467 63.763 62.300 -0.006 0.000 1.042 13 V CB -0.561 31.266 31.823 0.007 0.000 0.650 13 V HN 0.461 nan 8.190 nan 0.000 0.450 14 L N 0.019 121.253 121.223 0.019 0.000 2.627 14 L HA 0.259 4.599 4.340 0.000 0.000 0.233 14 L C 1.714 178.594 176.870 0.017 0.000 1.144 14 L CA 0.824 55.679 54.840 0.025 0.000 0.892 14 L CB -0.527 41.552 42.059 0.032 0.000 1.039 14 L HN 0.589 nan 8.230 nan 0.000 0.442 15 G N 0.262 109.069 108.800 0.012 0.000 2.175 15 G HA2 -0.246 3.714 3.960 0.000 0.000 0.244 15 G HA3 -0.246 3.714 3.960 0.000 0.000 0.244 15 G C -0.006 174.903 174.900 0.016 0.000 0.982 15 G CA 0.219 45.334 45.100 0.025 0.000 0.641 15 G HN 0.524 nan 8.290 nan 0.000 0.527 16 D N 0.367 120.756 120.400 -0.018 0.000 2.302 16 D HA 0.429 5.069 4.640 0.000 0.000 0.248 16 D C 0.240 176.498 176.300 -0.070 0.000 1.094 16 D CA -0.282 53.695 54.000 -0.039 0.000 0.897 16 D CB 1.146 41.909 40.800 -0.062 0.000 1.200 16 D HN 0.451 nan 8.370 nan 0.000 0.429 17 Q N 0.758 120.532 119.800 -0.043 0.000 2.243 17 Q HA 0.301 4.641 4.340 0.000 0.000 0.252 17 Q C -0.552 175.357 176.000 -0.151 0.000 0.909 17 Q CA -0.700 55.076 55.803 -0.045 0.000 0.922 17 Q CB 0.852 29.636 28.738 0.077 0.000 1.215 17 Q HN 0.561 nan 8.270 nan 0.000 0.427 18 K N 2.063 122.321 120.400 -0.238 0.000 2.555 18 K HA 0.439 4.759 4.320 0.000 0.000 0.279 18 K C -1.269 175.196 176.600 -0.224 0.000 0.986 18 K CA -0.983 55.117 56.287 -0.312 0.000 0.880 18 K CB 1.028 33.114 32.500 -0.689 0.000 1.474 18 K HN 0.449 nan 8.250 nan 0.000 0.433 19 N N 1.418 120.048 118.700 -0.117 0.000 2.498 19 N HA 0.502 5.243 4.740 0.000 0.000 0.287 19 N C -0.219 175.301 175.510 0.016 0.000 1.097 19 N CA -0.453 52.575 53.050 -0.037 0.000 0.973 19 N CB 1.041 39.538 38.487 0.018 0.000 1.153 19 N HN 0.587 nan 8.380 nan 0.000 0.472 20 I N -1.778 118.781 120.570 -0.018 0.000 2.828 20 I HA 0.491 4.661 4.170 0.000 0.000 0.302 20 I C -0.633 175.500 176.117 0.026 0.000 1.101 20 I CA -1.122 60.194 61.300 0.026 0.000 1.031 20 I CB 2.000 39.953 38.000 -0.078 0.000 1.231 20 I HN 0.150 nan 8.210 nan 0.000 0.427 21 N N 2.715 121.452 118.700 0.063 0.000 2.430 21 N HA 0.423 5.163 4.740 0.000 0.000 0.265 21 N C -0.371 175.213 175.510 0.124 0.000 1.100 21 N CA -0.072 53.016 53.050 0.064 0.000 0.961 21 N CB 1.146 39.634 38.487 0.002 0.000 1.075 21 N HN 0.808 nan 8.380 nan 0.000 0.478 22 T N -1.278 113.345 114.554 0.114 0.000 2.888 22 T HA 0.589 4.939 4.350 0.000 0.000 0.288 22 T C -0.366 174.464 174.700 0.216 0.000 1.063 22 T CA -0.807 61.389 62.100 0.160 0.000 1.010 22 T CB 1.728 70.738 68.868 0.236 0.000 1.214 22 T HN 0.150 nan 8.240 nan 0.000 0.533 23 T N 1.481 116.207 114.554 0.287 0.000 2.848 23 T HA 0.476 4.826 4.350 0.000 0.000 0.285 23 T C -1.871 173.056 174.700 0.378 0.000 0.995 23 T CA -0.463 61.806 62.100 0.282 0.000 0.970 23 T CB 0.937 69.918 68.868 0.189 0.000 0.976 23 T HN 0.632 nan 8.240 nan 0.000 0.441 24 Y N 2.199 122.591 120.300 0.154 0.000 2.328 24 Y HA 0.601 5.151 4.550 0.000 0.000 0.337 24 Y C 0.003 175.906 175.900 0.006 0.000 1.008 24 Y CA -0.775 57.304 58.100 -0.035 0.000 1.129 24 Y CB 1.300 39.688 38.460 -0.119 0.000 1.185 24 Y HN 0.588 nan 8.280 nan 0.000 0.476 25 S N 4.730 120.066 115.700 -0.608 0.000 2.479 25 S HA 0.375 4.846 4.470 0.000 0.000 0.169 25 S C 0.038 174.364 174.600 -0.457 0.000 1.181 25 S CA 0.350 58.251 58.200 -0.498 0.000 1.169 25 S CB -0.380 62.754 63.200 -0.110 0.000 1.384 25 S HN 1.039 nan 8.310 nan 0.000 0.412 26 T N 1.644 115.678 114.554 -0.866 0.000 13.332 26 T HA -0.247 4.103 4.350 0.000 0.000 0.417 26 T C -0.049 174.340 174.700 -0.518 0.000 1.456 26 T CA 1.800 63.600 62.100 -0.500 0.000 2.379 26 T CB -1.428 67.307 68.868 -0.223 0.000 2.783 26 T HN 0.618 nan 8.240 nan 0.000 0.576 27 Y N -0.006 120.102 120.300 -0.320 0.000 2.519 27 Y HA 0.622 5.172 4.550 0.000 0.000 0.324 27 Y C 0.011 175.637 175.900 -0.457 0.000 1.214 27 Y CA -1.008 56.875 58.100 -0.361 0.000 1.260 27 Y CB 0.685 38.801 38.460 -0.573 0.000 1.311 27 Y HN 0.273 nan 8.280 nan 0.000 0.505 28 Y N 0.590 120.962 120.300 0.120 0.000 2.326 28 Y HA 0.348 4.898 4.550 -0.000 0.000 0.337 28 Y C -0.977 174.924 175.900 0.003 0.000 1.023 28 Y CA -0.698 57.518 58.100 0.192 0.000 1.143 28 Y CB 0.371 38.984 38.460 0.256 0.000 1.183 28 Y HN 0.372 nan 8.280 nan 0.000 0.485 29 Y N 2.130 122.645 120.300 0.359 0.000 2.457 29 Y HA 0.394 4.944 4.550 -0.000 0.000 0.333 29 Y C -0.034 175.943 175.900 0.128 0.000 1.119 29 Y CA -1.162 57.086 58.100 0.246 0.000 1.143 29 Y CB 1.163 39.704 38.460 0.135 0.000 1.230 29 Y HN 0.397 nan 8.280 nan 0.000 0.469 30 L N 3.415 124.726 121.223 0.147 0.000 2.382 30 L HA 0.173 4.513 4.340 0.000 0.000 0.259 30 L C -0.285 176.468 176.870 -0.194 0.000 1.291 30 L CA 0.324 54.938 54.840 -0.376 0.000 1.176 30 L CB -0.400 41.252 42.059 -0.678 0.000 1.373 30 L HN 0.564 nan 8.230 nan 0.000 0.426 31 Q N 1.856 121.640 119.800 -0.027 0.000 2.294 31 Q HA 0.183 4.523 4.340 0.000 0.000 0.264 31 Q C -1.390 174.559 176.000 -0.084 0.000 0.992 31 Q CA -0.706 55.021 55.803 -0.126 0.000 0.747 31 Q CB 2.124 30.802 28.738 -0.102 0.000 1.262 31 Q HN 0.267 nan 8.270 nan 0.000 0.452 32 D N 3.149 123.452 120.400 -0.163 0.000 2.373 32 D HA 0.190 4.830 4.640 0.000 0.000 0.227 32 D C -0.258 175.897 176.300 -0.241 0.000 1.091 32 D CA -0.215 53.693 54.000 -0.153 0.000 0.840 32 D CB 0.905 41.548 40.800 -0.261 0.000 1.060 32 D HN 0.665 nan 8.370 nan 0.000 0.502 33 N N 1.148 119.763 118.700 -0.141 0.000 2.398 33 N HA -0.056 4.684 4.740 0.000 0.000 0.188 33 N C 1.432 176.876 175.510 -0.110 0.000 1.122 33 N CA 0.528 53.507 53.050 -0.118 0.000 0.866 33 N CB 0.443 38.902 38.487 -0.047 0.000 0.970 33 N HN 0.477 nan 8.380 nan 0.000 0.462 34 T N -1.862 112.615 114.554 -0.129 0.000 3.088 34 T HA 0.115 4.465 4.350 0.000 0.000 0.259 34 T C 0.688 175.282 174.700 -0.177 0.000 1.122 34 T CA 0.241 62.272 62.100 -0.115 0.000 1.095 34 T CB 0.108 68.923 68.868 -0.088 0.000 0.930 34 T HN -0.005 nan 8.240 nan 0.000 0.508 35 R N 0.878 121.191 120.500 -0.313 0.000 2.388 35 R HA 0.557 4.897 4.340 0.000 0.000 0.314 35 R C 1.127 177.113 176.300 -0.524 0.000 0.959 35 R CA -0.117 55.621 56.100 -0.603 0.000 0.851 35 R CB 1.370 31.034 30.300 -1.060 0.000 1.168 35 R HN 0.357 nan 8.270 nan 0.000 0.472 36 G N 2.698 111.365 108.800 -0.222 0.000 2.614 36 G HA2 -0.365 3.595 3.960 0.000 0.000 0.303 36 G HA3 -0.365 3.595 3.960 0.000 0.000 0.303 36 G C 0.126 175.004 174.900 -0.036 0.000 1.270 36 G CA 0.444 45.528 45.100 -0.026 0.000 0.988 36 G HN 0.650 nan 8.290 nan 0.000 0.551 37 D N 2.789 123.199 120.400 0.015 0.000 2.324 37 D HA 0.433 5.073 4.640 0.000 0.000 0.235 37 D C 1.260 177.648 176.300 0.146 0.000 1.095 37 D CA 1.887 55.931 54.000 0.074 0.000 0.871 37 D CB -0.287 40.569 40.800 0.094 0.000 0.906 37 D HN 1.671 nan 8.370 nan 0.000 0.522 38 G N 0.241 109.043 108.800 0.003 0.000 2.576 38 G HA2 -0.081 3.879 3.960 0.000 0.000 0.686 38 G HA3 -0.081 3.879 3.960 0.000 0.000 0.686 38 G C -1.027 173.763 174.900 -0.184 0.000 1.242 38 G CA -1.011 43.986 45.100 -0.172 0.000 0.819 38 G HN 0.110 nan 8.290 nan 0.000 0.655 39 I N 0.508 120.810 120.570 -0.446 0.000 2.406 39 I HA 0.628 4.798 4.170 0.000 0.000 0.290 39 I C -0.692 175.193 176.117 -0.387 0.000 0.999 39 I CA -0.705 60.451 61.300 -0.239 0.000 1.124 39 I CB 1.579 39.398 38.000 -0.301 0.000 1.289 39 I HN 0.337 nan 8.210 nan 0.000 0.441 40 F N 3.132 123.188 119.950 0.178 0.000 2.518 40 F HA 0.491 5.018 4.527 0.000 0.000 0.323 40 F C 0.126 176.025 175.800 0.166 0.000 1.129 40 F CA -0.628 57.457 58.000 0.141 0.000 0.920 40 F CB 2.249 41.331 39.000 0.136 0.000 1.160 40 F HN 0.208 nan 8.300 nan 0.000 0.440 41 T N 2.676 117.333 114.554 0.172 0.000 2.807 41 T HA 0.567 4.917 4.350 0.000 0.000 0.279 41 T C -1.271 173.479 174.700 0.084 0.000 0.993 41 T CA -0.656 61.561 62.100 0.195 0.000 0.970 41 T CB 0.802 69.726 68.868 0.094 0.000 0.950 41 T HN 0.258 nan 8.240 nan 0.000 0.441 42 Y N 0.796 121.286 120.300 0.317 0.000 2.524 42 Y HA 0.486 5.036 4.550 -0.000 0.000 0.344 42 Y C 0.126 176.264 175.900 0.396 0.000 1.012 42 Y CA -1.349 56.949 58.100 0.330 0.000 1.068 42 Y CB 1.285 39.872 38.460 0.212 0.000 1.249 42 Y HN 0.480 nan 8.280 nan 0.000 0.468 43 D N 1.107 121.809 120.400 0.503 0.000 2.359 43 D HA 0.401 5.042 4.640 0.000 0.000 0.230 43 D C 0.209 176.664 176.300 0.258 0.000 1.118 43 D CA -0.135 54.090 54.000 0.376 0.000 0.844 43 D CB 1.580 42.367 40.800 -0.021 0.000 1.059 43 D HN 0.681 nan 8.370 nan 0.000 0.493 44 A N 4.142 127.120 122.820 0.264 0.000 2.251 44 A HA 0.029 4.349 4.320 0.000 0.000 0.209 44 A C 0.881 178.530 177.584 0.109 0.000 1.187 44 A CA 0.024 52.175 52.037 0.189 0.000 0.823 44 A CB -0.467 18.677 19.000 0.240 0.000 0.846 44 A HN 0.748 nan 8.150 nan 0.000 0.486 45 K N -1.832 118.599 120.400 0.052 0.000 3.012 45 K HA -0.298 4.022 4.320 0.000 0.000 0.259 45 K C -0.483 176.067 176.600 -0.084 0.000 0.989 45 K CA 0.788 57.000 56.287 -0.124 0.000 0.728 45 K CB -2.381 30.085 32.500 -0.057 0.000 1.260 45 K HN 0.620 nan 8.250 nan 0.000 0.480 46 Y N -3.289 117.098 120.300 0.146 0.000 4.729 46 Y HA -0.330 4.220 4.550 -0.000 0.000 0.239 46 Y C 0.655 176.537 175.900 -0.031 0.000 1.043 46 Y CA 1.236 59.379 58.100 0.072 0.000 2.045 46 Y CB -2.081 36.421 38.460 0.070 0.000 1.599 46 Y HN 0.363 nan 8.280 nan 0.000 0.655 47 R N -0.433 120.107 120.500 0.066 0.000 2.810 47 R HA 0.663 5.003 4.340 0.000 0.000 0.245 47 R C 1.285 177.461 176.300 -0.207 0.000 1.168 47 R CA 0.128 56.204 56.100 -0.040 0.000 1.096 47 R CB 0.717 31.020 30.300 0.004 0.000 1.259 47 R HN 0.193 nan 8.270 nan 0.000 0.518 48 T N -3.375 111.052 114.554 -0.211 0.000 3.085 48 T HA 0.036 4.386 4.350 0.000 0.000 0.264 48 T C 0.545 175.269 174.700 0.039 0.000 1.019 48 T CA -0.427 61.513 62.100 -0.266 0.000 0.910 48 T CB -0.097 68.615 68.868 -0.261 0.000 1.059 48 T HN 0.653 nan 8.240 nan 0.000 0.542 49 T N 1.527 116.094 114.554 0.022 0.000 2.869 49 T HA 0.690 5.040 4.350 0.000 0.000 0.295 49 T C -0.264 174.469 174.700 0.054 0.000 0.987 49 T CA -0.779 61.344 62.100 0.038 0.000 1.109 49 T CB 1.101 69.977 68.868 0.013 0.000 0.932 49 T HN 0.274 nan 8.240 nan 0.000 0.518 50 L N 3.764 125.000 121.223 0.022 0.000 2.341 50 L HA 0.461 4.801 4.340 0.000 0.000 0.267 50 L C -1.137 175.668 176.870 -0.107 0.000 1.009 50 L CA -2.250 52.572 54.840 -0.031 0.000 0.819 50 L CB 2.406 44.434 42.059 -0.052 0.000 1.323 50 L HN 0.544 nan 8.230 nan 0.000 0.425 51 P HA 0.199 nan 4.420 nan 0.000 0.245 51 P C 0.497 177.723 177.300 -0.124 0.000 1.203 51 P CA 0.553 63.468 63.100 -0.308 0.000 0.792 51 P CB 0.804 31.976 31.700 -0.880 0.000 0.997 52 G N -0.186 108.598 108.800 -0.028 0.000 2.472 52 G HA2 -0.113 3.847 3.960 0.000 0.000 0.205 52 G HA3 -0.113 3.847 3.960 0.000 0.000 0.205 52 G C -0.899 174.134 174.900 0.221 0.000 1.270 52 G CA -0.432 44.732 45.100 0.108 0.000 0.974 52 G HN 0.187 nan 8.290 nan 0.000 0.542 53 S N -0.189 115.668 115.700 0.261 0.000 2.489 53 S HA 0.579 5.049 4.470 0.000 0.000 0.291 53 S C 0.262 175.052 174.600 0.316 0.000 1.151 53 S CA -0.381 57.962 58.200 0.238 0.000 1.082 53 S CB 1.540 64.777 63.200 0.061 0.000 1.019 53 S HN 1.159 nan 8.310 nan 0.000 0.492 54 L N 4.493 125.843 121.223 0.211 0.000 2.499 54 L HA 0.121 4.461 4.340 0.000 0.000 0.273 54 L C -0.054 176.908 176.870 0.154 0.000 1.195 54 L CA 0.087 54.866 54.840 -0.101 0.000 0.882 54 L CB 0.124 42.130 42.059 -0.089 0.000 1.133 54 L HN 0.731 nan 8.230 nan 0.000 0.483 55 W N 6.923 128.214 121.300 -0.014 0.000 2.397 55 W HA 0.404 5.065 4.660 0.001 0.000 0.327 55 W C -0.577 175.990 176.519 0.080 0.000 1.421 55 W CA -0.208 57.172 57.345 0.057 0.000 1.288 55 W CB 0.493 29.965 29.460 0.019 0.000 1.312 55 W HN 0.746 nan 8.180 nan 0.000 0.559 56 A N 5.166 127.922 122.820 -0.107 0.000 2.350 56 A HA 0.507 4.827 4.320 0.000 0.000 0.324 56 A C -1.499 175.993 177.584 -0.152 0.000 1.118 56 A CA -0.574 51.268 52.037 -0.326 0.000 0.783 56 A CB 1.682 20.232 19.000 -0.750 0.000 1.236 56 A HN 0.608 nan 8.150 nan 0.000 0.457 57 D N 0.649 121.080 120.400 0.053 0.000 2.819 57 D HA 0.605 5.245 4.640 0.000 0.000 0.232 57 D C 0.682 177.151 176.300 0.280 0.000 1.160 57 D CA 0.174 54.241 54.000 0.111 0.000 0.858 57 D CB 1.991 42.730 40.800 -0.101 0.000 1.610 57 D HN 0.484 nan 8.370 nan 0.000 0.481 58 A N 2.366 125.326 122.820 0.233 0.000 1.970 58 A HA 0.006 4.326 4.320 0.000 0.000 0.216 58 A C 1.089 178.831 177.584 0.263 0.000 1.170 58 A CA 1.522 53.713 52.037 0.257 0.000 0.645 58 A CB -0.123 18.966 19.000 0.147 0.000 0.816 58 A HN 0.681 nan 8.150 nan 0.000 0.447 59 D N -3.841 116.600 120.400 0.068 0.000 2.513 59 D HA 0.105 4.746 4.640 0.000 0.000 0.222 59 D C 0.340 176.382 176.300 -0.430 0.000 1.210 59 D CA 0.059 54.023 54.000 -0.060 0.000 0.825 59 D CB -0.520 40.240 40.800 -0.066 0.000 1.037 59 D HN 0.127 nan 8.370 nan 0.000 0.506 60 N N 0.189 118.539 118.700 -0.583 0.000 2.828 60 N HA -0.184 4.556 4.740 0.000 0.000 0.248 60 N C -1.133 174.171 175.510 -0.343 0.000 1.044 60 N CA 0.824 53.494 53.050 -0.634 0.000 0.851 60 N CB -0.812 36.952 38.487 -1.204 0.000 1.136 60 N HN 0.490 nan 8.380 nan 0.000 0.572 61 Q N -0.362 119.158 119.800 -0.467 0.000 2.330 61 Q HA 0.381 4.721 4.340 0.000 0.000 0.269 61 Q C -0.803 174.953 176.000 -0.406 0.000 1.022 61 Q CA -0.367 55.326 55.803 -0.184 0.000 0.796 61 Q CB 0.910 29.700 28.738 0.087 0.000 1.271 61 Q HN 0.225 nan 8.270 nan 0.000 0.450 62 F N 1.990 121.763 119.950 -0.295 0.000 2.449 62 F HA 0.330 4.857 4.527 -0.000 0.000 0.329 62 F C 0.091 175.666 175.800 -0.375 0.000 1.245 62 F CA -0.369 57.484 58.000 -0.245 0.000 1.193 62 F CB 0.252 39.074 39.000 -0.296 0.000 1.425 62 F HN 0.510 nan 8.300 nan 0.000 0.544 63 F N 0.579 120.592 119.950 0.104 0.000 2.678 63 F HA 0.434 4.961 4.527 -0.000 0.000 0.305 63 F C 1.391 177.245 175.800 0.090 0.000 1.090 63 F CA -0.468 57.577 58.000 0.076 0.000 1.272 63 F CB -0.087 38.933 39.000 0.035 0.000 1.060 63 F HN 0.225 nan 8.300 nan 0.000 0.576 64 A N 0.289 123.261 122.820 0.255 0.000 2.371 64 A HA 0.349 4.669 4.320 0.000 0.000 0.257 64 A C 1.547 179.277 177.584 0.244 0.000 1.089 64 A CA 0.371 52.549 52.037 0.236 0.000 0.794 64 A CB 0.241 19.390 19.000 0.247 0.000 1.029 64 A HN 0.342 nan 8.150 nan 0.000 0.488 65 S N 0.968 116.805 115.700 0.228 0.000 2.399 65 S HA -0.236 4.234 4.470 0.000 0.000 0.231 65 S C 1.623 176.408 174.600 0.309 0.000 1.022 65 S CA 1.681 60.016 58.200 0.224 0.000 0.983 65 S CB -0.716 62.596 63.200 0.188 0.000 0.803 65 S HN 0.822 nan 8.310 nan 0.000 0.480 66 Y N 2.784 123.227 120.300 0.238 0.000 2.403 66 Y HA -0.080 4.470 4.550 0.000 0.000 0.291 66 Y C 1.367 177.572 175.900 0.507 0.000 1.143 66 Y CA 1.520 59.829 58.100 0.347 0.000 1.257 66 Y CB -0.323 38.276 38.460 0.232 0.000 0.984 66 Y HN 0.229 nan 8.280 nan 0.000 0.550 67 D N -0.274 120.393 120.400 0.445 0.000 2.234 67 D HA -0.076 4.565 4.640 0.000 0.000 0.205 67 D C 2.289 178.528 176.300 -0.102 0.000 0.962 67 D CA 0.993 55.135 54.000 0.237 0.000 0.855 67 D CB -0.465 40.509 40.800 0.290 0.000 0.951 67 D HN 0.442 nan 8.370 nan 0.000 0.500 68 A N 2.017 124.825 122.820 -0.020 0.000 1.884 68 A HA -0.183 4.137 4.320 0.000 0.000 0.219 68 A C -0.210 177.243 177.584 -0.219 0.000 1.197 68 A CA 1.737 53.712 52.037 -0.104 0.000 0.637 68 A CB -1.618 17.373 19.000 -0.015 0.000 0.827 68 A HN 0.213 nan 8.150 nan 0.000 0.450 69 P HA -0.013 nan 4.420 nan 0.000 0.219 69 P C 1.571 178.614 177.300 -0.429 0.000 1.150 69 P CA 1.689 64.596 63.100 -0.322 0.000 0.814 69 P CB -0.135 31.336 31.700 -0.383 0.000 0.787 70 A N -0.382 122.086 122.820 -0.587 0.000 1.898 70 A HA -0.109 4.211 4.320 0.000 0.000 0.216 70 A C 2.334 179.559 177.584 -0.598 0.000 1.181 70 A CA 1.502 53.097 52.037 -0.737 0.000 0.620 70 A CB -1.660 16.390 19.000 -1.583 0.000 0.819 70 A HN 0.007 nan 8.150 nan 0.000 0.442 71 V N 0.788 120.353 119.914 -0.583 0.000 2.287 71 V HA -0.278 3.842 4.120 0.000 0.000 0.248 71 V C 2.213 178.079 176.094 -0.381 0.000 1.053 71 V CA 2.458 64.457 62.300 -0.500 0.000 1.027 71 V CB -0.774 30.780 31.823 -0.448 0.000 0.646 71 V HN 0.505 nan 8.190 nan 0.000 0.447 72 D N 0.095 120.265 120.400 -0.383 0.000 2.117 72 D HA -0.076 4.564 4.640 0.000 0.000 0.198 72 D C 2.239 178.369 176.300 -0.283 0.000 0.982 72 D CA 1.558 55.302 54.000 -0.428 0.000 0.828 72 D CB -0.385 40.254 40.800 -0.268 0.000 0.967 72 D HN 0.423 nan 8.370 nan 0.000 0.464 73 A N 0.362 123.014 122.820 -0.280 0.000 1.908 73 A HA -0.255 4.065 4.320 0.000 0.000 0.218 73 A C 2.061 179.624 177.584 -0.035 0.000 1.181 73 A CA 1.972 53.871 52.037 -0.231 0.000 0.627 73 A CB -0.850 17.970 19.000 -0.300 0.000 0.818 73 A HN 0.288 nan 8.150 nan 0.000 0.445 74 H N -2.514 116.444 119.070 -0.187 0.000 2.326 74 H HA -0.134 4.422 4.556 0.000 0.000 0.301 74 H C 1.853 177.122 175.328 -0.099 0.000 1.081 74 H CA 2.109 58.068 56.048 -0.148 0.000 1.334 74 H CB -0.416 29.187 29.762 -0.265 0.000 1.385 74 H HN 0.558 nan 8.280 nan 0.000 0.504 75 Y N -0.417 119.736 120.300 -0.244 0.000 2.145 75 Y HA -0.275 4.275 4.550 -0.000 0.000 0.286 75 Y C 1.628 177.428 175.900 -0.166 0.000 1.145 75 Y CA 1.690 59.612 58.100 -0.297 0.000 1.148 75 Y CB -0.392 37.801 38.460 -0.446 0.000 0.981 75 Y HN 0.231 nan 8.280 nan 0.000 0.507 76 Y N -0.499 119.849 120.300 0.080 0.000 2.373 76 Y HA -0.031 4.519 4.550 0.000 0.000 0.293 76 Y C 2.517 178.416 175.900 -0.002 0.000 1.129 76 Y CA 0.462 58.581 58.100 0.031 0.000 1.226 76 Y CB -1.263 37.238 38.460 0.067 0.000 1.000 76 Y HN 0.239 nan 8.280 nan 0.000 0.549 77 A N 0.178 123.077 122.820 0.132 0.000 1.902 77 A HA -0.080 4.240 4.320 0.000 0.000 0.217 77 A C 2.657 180.272 177.584 0.051 0.000 1.181 77 A CA 1.686 53.792 52.037 0.114 0.000 0.623 77 A CB -1.390 17.666 19.000 0.093 0.000 0.818 77 A HN 0.437 nan 8.150 nan 0.000 0.443 78 G N -0.287 108.442 108.800 -0.118 0.000 2.459 78 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 78 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 78 G C 1.528 176.419 174.900 -0.015 0.000 1.183 78 G CA 1.405 46.412 45.100 -0.155 0.000 0.776 78 G HN 0.332 nan 8.290 nan 0.000 0.552 79 V N 1.027 120.900 119.914 -0.069 0.000 2.332 79 V HA -0.214 3.906 4.120 0.000 0.000 0.248 79 V C 3.162 179.371 176.094 0.192 0.000 1.055 79 V CA 2.422 64.767 62.300 0.076 0.000 1.038 79 V CB -1.080 30.804 31.823 0.102 0.000 0.651 79 V HN 0.410 nan 8.190 nan 0.000 0.450 80 T N -0.930 113.735 114.554 0.186 0.000 2.746 80 T HA -0.240 4.110 4.350 0.000 0.000 0.267 80 T C 1.745 176.622 174.700 0.294 0.000 1.039 80 T CA 2.073 64.305 62.100 0.221 0.000 1.142 80 T CB -0.405 68.605 68.868 0.237 0.000 0.866 80 T HN 0.608 nan 8.240 nan 0.000 0.444 81 Y N 2.349 122.735 120.300 0.144 0.000 2.181 81 Y HA -0.186 4.364 4.550 0.000 0.000 0.288 81 Y C 1.960 177.904 175.900 0.074 0.000 1.146 81 Y CA 1.500 59.671 58.100 0.119 0.000 1.164 81 Y CB -0.388 38.094 38.460 0.038 0.000 0.982 81 Y HN 0.121 nan 8.280 nan 0.000 0.515 82 D N -0.744 119.803 120.400 0.245 0.000 2.097 82 D HA -0.237 4.403 4.640 0.000 0.000 0.195 82 D C 1.922 178.151 176.300 -0.118 0.000 0.989 82 D CA 1.716 55.790 54.000 0.124 0.000 0.827 82 D CB -0.963 39.975 40.800 0.230 0.000 0.966 82 D HN 0.512 nan 8.370 nan 0.000 0.456 83 Y N 0.657 120.744 120.300 -0.355 0.000 2.053 83 Y HA -0.360 4.190 4.550 0.000 0.000 0.277 83 Y C 2.164 177.708 175.900 -0.595 0.000 1.159 83 Y CA 1.694 59.283 58.100 -0.852 0.000 1.125 83 Y CB -0.791 37.189 38.460 -0.800 0.000 0.969 83 Y HN -0.032 nan 8.280 nan 0.000 0.492 84 Y N 0.710 120.791 120.300 -0.365 0.000 2.207 84 Y HA -0.228 4.322 4.550 0.000 0.000 0.287 84 Y C 2.727 178.339 175.900 -0.480 0.000 1.156 84 Y CA 2.123 59.978 58.100 -0.407 0.000 1.182 84 Y CB -0.496 37.820 38.460 -0.240 0.000 0.979 84 Y HN 0.167 nan 8.280 nan 0.000 0.521 85 K N -0.053 120.137 120.400 -0.350 0.000 2.031 85 K HA -0.142 4.178 4.320 0.000 0.000 0.205 85 K C 1.680 178.104 176.600 -0.293 0.000 1.049 85 K CA 1.376 57.463 56.287 -0.334 0.000 0.939 85 K CB -0.076 32.198 32.500 -0.377 0.000 0.717 85 K HN 0.232 nan 8.250 nan 0.000 0.438 86 N N 0.450 118.967 118.700 -0.306 0.000 2.142 86 N HA -0.111 4.629 4.740 0.000 0.000 0.186 86 N C 1.804 177.094 175.510 -0.367 0.000 1.023 86 N CA 1.123 54.023 53.050 -0.251 0.000 0.852 86 N CB -0.067 38.340 38.487 -0.132 0.000 0.998 86 N HN 0.033 nan 8.380 nan 0.000 0.424 87 V N 0.088 119.614 119.914 -0.647 0.000 2.599 87 V HA -0.031 4.089 4.120 0.000 0.000 0.245 87 V C 1.235 176.755 176.094 -0.956 0.000 1.046 87 V CA 1.134 62.913 62.300 -0.870 0.000 1.065 87 V CB -0.251 30.776 31.823 -1.327 0.000 0.703 87 V HN 0.356 nan 8.190 nan 0.000 0.464 88 H N -0.983 117.729 119.070 -0.598 0.000 2.893 88 H HA 0.316 4.872 4.556 0.000 0.000 0.270 88 H C 0.659 175.741 175.328 -0.410 0.000 1.095 88 H CA -0.115 55.553 56.048 -0.633 0.000 1.186 88 H CB 0.269 29.339 29.762 -1.155 0.000 1.562 88 H HN 0.392 nan 8.280 nan 0.000 0.536 89 N N 1.234 119.787 118.700 -0.246 0.000 2.776 89 N HA -0.185 4.555 4.740 0.000 0.000 0.249 89 N C -0.002 175.435 175.510 -0.122 0.000 1.111 89 N CA 0.272 53.227 53.050 -0.159 0.000 0.711 89 N CB -0.385 38.039 38.487 -0.105 0.000 1.065 89 N HN 0.395 nan 8.380 nan 0.000 0.556 90 R N 1.047 121.463 120.500 -0.140 0.000 2.387 90 R HA 0.431 4.771 4.340 0.000 0.000 0.314 90 R C -0.284 175.890 176.300 -0.210 0.000 0.958 90 R CA -0.518 55.517 56.100 -0.108 0.000 0.846 90 R CB 0.790 31.071 30.300 -0.031 0.000 1.147 90 R HN 0.098 nan 8.270 nan 0.000 0.447 91 L N 4.304 125.409 121.223 -0.197 0.000 2.270 91 L HA 0.239 4.579 4.340 0.000 0.000 0.286 91 L C 0.476 177.205 176.870 -0.235 0.000 1.059 91 L CA -0.030 54.674 54.840 -0.227 0.000 0.839 91 L CB 0.922 42.917 42.059 -0.107 0.000 1.221 91 L HN 0.965 nan 8.230 nan 0.000 0.431 92 S N 1.794 117.310 115.700 -0.307 0.000 3.585 92 S HA -0.294 4.176 4.470 0.000 0.000 0.638 92 S C 0.826 175.214 174.600 -0.353 0.000 2.340 92 S CA 1.103 59.182 58.200 -0.200 0.000 2.517 92 S CB -0.432 62.656 63.200 -0.186 0.000 0.329 92 S HN 0.729 nan 8.310 nan 0.000 1.795 93 Y N 1.094 121.225 120.300 -0.281 0.000 2.373 93 Y HA 0.187 4.737 4.550 0.000 0.000 0.293 93 Y C 1.849 177.448 175.900 -0.501 0.000 1.129 93 Y CA 1.335 59.180 58.100 -0.425 0.000 1.226 93 Y CB -0.543 37.653 38.460 -0.440 0.000 1.000 93 Y HN 0.617 nan 8.280 nan 0.000 0.549 94 D N -0.327 119.531 120.400 -0.903 0.000 2.339 94 D HA 0.125 4.765 4.640 0.000 0.000 0.217 94 D C 1.811 177.880 176.300 -0.385 0.000 1.050 94 D CA 0.567 54.080 54.000 -0.812 0.000 0.856 94 D CB -0.099 40.064 40.800 -1.063 0.000 0.922 94 D HN 0.531 nan 8.370 nan 0.000 0.518 95 G N 1.116 109.723 108.800 -0.322 0.000 2.184 95 G HA2 -0.347 3.614 3.960 0.000 0.000 0.264 95 G HA3 -0.347 3.614 3.960 0.000 0.000 0.264 95 G C 0.611 175.414 174.900 -0.162 0.000 0.975 95 G CA 0.378 45.364 45.100 -0.191 0.000 0.642 95 G HN 0.523 nan 8.290 nan 0.000 0.536 96 N N 0.505 119.081 118.700 -0.207 0.000 2.377 96 N HA 0.175 4.915 4.740 0.000 0.000 0.259 96 N C 0.571 176.002 175.510 -0.132 0.000 1.332 96 N CA 0.314 53.281 53.050 -0.138 0.000 0.877 96 N CB -0.643 37.778 38.487 -0.111 0.000 1.299 96 N HN 0.449 nan 8.380 nan 0.000 0.501 97 N N -0.589 118.028 118.700 -0.139 0.000 2.741 97 N HA -0.209 4.531 4.740 0.000 0.000 0.250 97 N C -0.490 174.959 175.510 -0.102 0.000 1.115 97 N CA 0.397 53.417 53.050 -0.051 0.000 0.724 97 N CB -0.781 37.716 38.487 0.017 0.000 1.090 97 N HN 0.401 nan 8.380 nan 0.000 0.558 98 A N 0.366 123.019 122.820 -0.280 0.000 2.561 98 A HA 0.454 4.775 4.320 0.000 0.000 0.234 98 A C 1.015 178.558 177.584 -0.068 0.000 1.055 98 A CA 0.608 52.490 52.037 -0.259 0.000 0.756 98 A CB 0.252 18.888 19.000 -0.607 0.000 0.986 98 A HN 0.517 nan 8.150 nan 0.000 0.505 99 A N 1.938 124.830 122.820 0.120 0.000 2.498 99 A HA 0.479 4.799 4.320 0.000 0.000 0.239 99 A C 0.108 177.942 177.584 0.417 0.000 1.068 99 A CA 0.016 52.231 52.037 0.296 0.000 0.766 99 A CB -0.170 19.043 19.000 0.356 0.000 1.003 99 A HN 0.734 nan 8.150 nan 0.000 0.497 100 I N 2.658 123.491 120.570 0.439 0.000 2.330 100 I HA 0.318 4.488 4.170 0.000 0.000 0.289 100 I C 0.364 176.766 176.117 0.476 0.000 1.001 100 I CA -0.047 61.538 61.300 0.476 0.000 1.193 100 I CB 1.058 39.276 38.000 0.364 0.000 1.345 100 I HN 0.686 nan 8.210 nan 0.000 0.461 101 R N 4.202 124.968 120.500 0.443 0.000 2.637 101 R HA 0.741 5.081 4.340 0.000 0.000 0.291 101 R C -1.003 175.507 176.300 0.350 0.000 0.963 101 R CA -0.720 55.651 56.100 0.452 0.000 0.901 101 R CB 2.325 32.824 30.300 0.332 0.000 1.160 101 R HN 0.501 nan 8.270 nan 0.000 0.457 102 S N 0.377 116.326 115.700 0.415 0.000 2.540 102 S HA 0.449 4.919 4.470 0.000 0.000 0.275 102 S C -1.055 173.768 174.600 0.371 0.000 1.123 102 S CA -0.785 57.619 58.200 0.339 0.000 0.907 102 S CB 2.227 65.680 63.200 0.422 0.000 1.081 102 S HN 0.475 nan 8.310 nan 0.000 0.476 103 S N 1.580 117.415 115.700 0.226 0.000 2.503 103 S HA 0.792 5.262 4.470 0.000 0.000 0.301 103 S C -0.069 174.688 174.600 0.262 0.000 1.087 103 S CA -0.761 57.592 58.200 0.256 0.000 1.042 103 S CB 1.508 64.783 63.200 0.125 0.000 1.043 103 S HN 0.721 nan 8.310 nan 0.000 0.489 104 V N -0.114 119.953 119.914 0.255 0.000 3.166 104 V HA 0.661 4.781 4.120 0.000 0.000 0.317 104 V C -0.075 176.113 176.094 0.157 0.000 1.136 104 V CA -0.814 61.564 62.300 0.129 0.000 1.035 104 V CB 0.781 32.525 31.823 -0.131 0.000 1.110 104 V HN 0.998 nan 8.190 nan 0.000 0.450 105 H N -1.421 117.760 119.070 0.186 0.000 2.770 105 H HA -0.218 4.338 4.556 0.000 0.000 0.309 105 H C -0.506 174.973 175.328 0.251 0.000 1.206 105 H CA 1.211 57.358 56.048 0.166 0.000 1.147 105 H CB -1.672 28.018 29.762 -0.120 0.000 1.422 105 H HN 0.937 nan 8.280 nan 0.000 0.420 106 Y N 1.215 121.650 120.300 0.225 0.000 2.436 106 Y HA 0.321 4.871 4.550 0.001 0.000 0.336 106 Y C 1.097 177.088 175.900 0.152 0.000 1.049 106 Y CA 1.159 59.337 58.100 0.131 0.000 1.294 106 Y CB 0.583 39.050 38.460 0.013 0.000 1.179 106 Y HN 0.519 nan 8.280 nan 0.000 0.520 107 S N 3.536 119.010 115.700 -0.376 0.000 3.443 107 S HA -0.266 4.204 4.470 0.000 0.000 0.635 107 S C -0.903 173.764 174.600 0.112 0.000 2.555 107 S CA 0.783 58.832 58.200 -0.253 0.000 2.778 107 S CB -0.593 62.321 63.200 -0.477 0.000 0.331 107 S HN 0.882 nan 8.310 nan 0.000 1.765 108 Q N 0.129 119.981 119.800 0.085 0.000 2.330 108 Q HA 0.508 4.848 4.340 0.000 0.000 0.269 108 Q C 0.567 176.654 176.000 0.145 0.000 1.022 108 Q CA -0.015 55.834 55.803 0.076 0.000 0.796 108 Q CB 1.585 30.311 28.738 -0.021 0.000 1.271 108 Q HN 1.698 nan 8.270 nan 0.000 0.450 109 G N 2.045 110.941 108.800 0.160 0.000 2.305 109 G HA2 -0.333 3.627 3.960 0.000 0.000 0.287 109 G HA3 -0.333 3.627 3.960 0.000 0.000 0.287 109 G C -0.612 174.431 174.900 0.239 0.000 1.036 109 G CA 0.394 45.597 45.100 0.172 0.000 0.887 109 G HN 0.613 nan 8.290 nan 0.000 0.505 110 Y N 1.020 121.416 120.300 0.161 0.000 2.404 110 Y HA 0.431 4.981 4.550 0.000 0.000 0.344 110 Y C 0.637 176.627 175.900 0.150 0.000 0.995 110 Y CA -1.266 56.944 58.100 0.184 0.000 1.201 110 Y CB 0.592 39.220 38.460 0.281 0.000 1.151 110 Y HN 0.129 nan 8.280 nan 0.000 0.517 111 N N 5.960 124.450 118.700 -0.350 0.000 3.052 111 N HA 0.064 4.804 4.740 0.000 0.000 0.302 111 N C -0.855 174.300 175.510 -0.592 0.000 1.332 111 N CA 0.156 53.044 53.050 -0.270 0.000 1.129 111 N CB -0.497 38.049 38.487 0.099 0.000 1.436 111 N HN 0.623 nan 8.380 nan 0.000 0.536 112 N N -0.199 118.112 118.700 -0.649 0.000 3.116 112 N HA 0.590 5.331 4.740 0.000 0.000 0.244 112 N C -1.859 173.652 175.510 0.002 0.000 1.485 112 N CA -0.395 52.406 53.050 -0.415 0.000 0.884 112 N CB 1.896 40.155 38.487 -0.380 0.000 1.415 112 N HN 0.074 nan 8.380 nan 0.000 0.524 113 A N 0.473 123.350 122.820 0.094 0.000 2.549 113 A HA 0.821 5.141 4.320 0.000 0.000 0.297 113 A C -1.729 175.966 177.584 0.186 0.000 1.061 113 A CA -0.518 51.547 52.037 0.047 0.000 0.690 113 A CB 0.831 19.812 19.000 -0.032 0.000 1.287 113 A HN 0.612 nan 8.150 nan 0.000 0.402 114 F N -1.560 118.300 119.950 -0.151 0.000 2.719 114 F HA 0.679 5.206 4.527 -0.000 0.000 0.309 114 F C -1.223 174.558 175.800 -0.031 0.000 1.138 114 F CA -1.415 56.570 58.000 -0.024 0.000 0.943 114 F CB 0.995 39.987 39.000 -0.015 0.000 1.304 114 F HN 0.805 nan 8.300 nan 0.000 0.445 115 W N 4.949 126.279 121.300 0.050 0.000 2.335 115 W HA 0.311 4.971 4.660 0.001 0.000 0.307 115 W C -0.506 176.033 176.519 0.035 0.000 1.117 115 W CA -0.581 56.731 57.345 -0.054 0.000 1.228 115 W CB 1.658 31.106 29.460 -0.019 0.000 1.240 115 W HN 0.842 nan 8.180 nan 0.000 0.468 116 N N 4.163 122.496 118.700 -0.611 0.000 2.251 116 N HA 0.140 4.880 4.740 0.000 0.000 0.217 116 N C 1.049 176.166 175.510 -0.655 0.000 1.124 116 N CA 0.468 53.283 53.050 -0.391 0.000 0.843 116 N CB 0.331 38.726 38.487 -0.154 0.000 1.024 116 N HN 0.787 nan 8.380 nan 0.000 0.501 117 G N -1.081 106.935 108.800 -1.307 0.000 2.234 117 G HA2 -0.277 3.683 3.960 0.000 0.000 0.235 117 G HA3 -0.277 3.683 3.960 0.000 0.000 0.235 117 G C 0.817 175.300 174.900 -0.696 0.000 0.997 117 G CA 0.382 45.079 45.100 -0.671 0.000 0.623 117 G HN 0.434 nan 8.290 nan 0.000 0.514 118 S N -0.042 115.013 115.700 -1.074 0.000 2.691 118 S HA 0.411 4.881 4.470 0.000 0.000 0.258 118 S C 0.301 174.412 174.600 -0.816 0.000 1.078 118 S CA 0.926 58.734 58.200 -0.653 0.000 1.000 118 S CB 0.976 63.980 63.200 -0.327 0.000 0.942 118 S HN 1.087 nan 8.310 nan 0.000 0.521 119 E N -0.030 119.477 120.200 -1.155 0.000 2.439 119 E HA 0.514 4.864 4.350 0.000 0.000 0.279 119 E C -1.458 174.912 176.600 -0.383 0.000 1.077 119 E CA -0.932 55.170 56.400 -0.497 0.000 0.849 119 E CB 0.685 30.237 29.700 -0.246 0.000 1.408 119 E HN -0.036 nan 8.360 nan 0.000 0.457 120 M N 1.123 120.699 119.600 -0.039 0.000 2.314 120 M HA 0.492 4.972 4.480 0.000 0.000 0.342 120 M C -1.004 175.021 176.300 -0.457 0.000 1.171 120 M CA -0.860 54.340 55.300 -0.167 0.000 1.098 120 M CB 1.748 34.362 32.600 0.023 0.000 1.559 120 M HN 0.380 nan 8.290 nan 0.000 0.459 121 V N 2.634 122.010 119.914 -0.897 0.000 2.686 121 V HA 0.454 4.574 4.120 0.000 0.000 0.306 121 V C -1.615 173.905 176.094 -0.957 0.000 1.065 121 V CA -0.799 60.916 62.300 -0.974 0.000 0.894 121 V CB 1.857 32.647 31.823 -1.722 0.000 1.004 121 V HN 0.658 nan 8.190 nan 0.000 0.424 122 Y N 1.764 121.941 120.300 -0.206 0.000 2.361 122 Y HA 0.729 5.279 4.550 -0.000 0.000 0.337 122 Y C 0.797 176.777 175.900 0.134 0.000 0.965 122 Y CA -0.466 57.617 58.100 -0.030 0.000 1.091 122 Y CB 2.256 40.705 38.460 -0.018 0.000 1.182 122 Y HN 0.772 nan 8.280 nan 0.000 0.450 123 G N 0.966 110.023 108.800 0.428 0.000 2.562 123 G HA2 0.147 4.107 3.960 0.000 0.000 0.275 123 G HA3 0.147 4.107 3.960 0.000 0.000 0.275 123 G C 0.042 175.134 174.900 0.320 0.000 1.196 123 G CA -0.457 44.964 45.100 0.535 0.000 0.908 123 G HN 0.678 nan 8.290 nan 0.000 0.524 124 D N -0.366 120.228 120.400 0.323 0.000 2.350 124 D HA 0.235 4.875 4.640 0.000 0.000 0.213 124 D C 1.578 178.010 176.300 0.219 0.000 1.031 124 D CA 1.237 55.390 54.000 0.255 0.000 0.861 124 D CB 0.350 41.353 40.800 0.339 0.000 0.926 124 D HN 0.908 nan 8.370 nan 0.000 0.520 125 G N 2.062 110.989 108.800 0.212 0.000 2.781 125 G HA2 -0.220 3.740 3.960 0.000 0.000 0.683 125 G HA3 -0.220 3.740 3.960 0.000 0.000 0.683 125 G C 0.093 175.111 174.900 0.196 0.000 1.390 125 G CA 0.020 45.250 45.100 0.217 0.000 0.850 125 G HN 0.179 nan 8.290 nan 0.000 0.557 126 D N -0.882 119.626 120.400 0.179 0.000 2.349 126 D HA 0.406 5.046 4.640 0.000 0.000 0.214 126 D C 1.864 178.223 176.300 0.098 0.000 1.063 126 D CA 1.149 55.223 54.000 0.123 0.000 0.847 126 D CB -0.015 40.843 40.800 0.097 0.000 0.933 126 D HN 2.192 nan 8.370 nan 0.000 0.513 127 G N -0.150 108.718 108.800 0.115 0.000 2.176 127 G HA2 -0.361 3.599 3.960 0.000 0.000 0.253 127 G HA3 -0.361 3.599 3.960 0.000 0.000 0.253 127 G C 0.931 175.852 174.900 0.036 0.000 0.979 127 G CA 0.504 45.653 45.100 0.082 0.000 0.641 127 G HN 0.429 nan 8.290 nan 0.000 0.530 128 Q N -1.519 118.291 119.800 0.017 0.000 2.580 128 Q HA 0.099 4.439 4.340 0.000 0.000 0.239 128 Q C 2.457 178.374 176.000 -0.138 0.000 0.873 128 Q CA 1.039 56.813 55.803 -0.048 0.000 0.951 128 Q CB 0.381 29.098 28.738 -0.035 0.000 1.172 128 Q HN 0.455 nan 8.270 nan 0.000 0.616 129 T N 0.101 114.587 114.554 -0.114 0.000 2.937 129 T HA 0.120 4.470 4.350 0.000 0.000 0.260 129 T C -0.087 174.347 174.700 -0.444 0.000 1.051 129 T CA 0.892 62.815 62.100 -0.294 0.000 1.141 129 T CB 0.157 68.964 68.868 -0.101 0.000 0.879 129 T HN -0.042 nan 8.240 nan 0.000 0.459 130 F N -0.119 119.830 119.950 -0.003 0.000 2.645 130 F HA 0.551 5.078 4.527 -0.000 0.000 0.310 130 F C -0.435 175.394 175.800 0.048 0.000 1.102 130 F CA -1.869 56.161 58.000 0.050 0.000 0.952 130 F CB 1.529 40.585 39.000 0.093 0.000 1.326 130 F HN -0.072 nan 8.300 nan 0.000 0.456 131 I N -0.626 120.129 120.570 0.308 0.000 3.062 131 I HA 0.674 4.844 4.170 0.000 0.000 0.316 131 I C -2.676 173.564 176.117 0.205 0.000 1.041 131 I CA -2.896 58.528 61.300 0.206 0.000 1.069 131 I CB 1.279 39.364 38.000 0.140 0.000 1.300 131 I HN 0.212 nan 8.210 nan 0.000 0.518 132 P HA 0.017 nan 4.420 nan 0.000 0.258 132 P C 0.340 177.686 177.300 0.077 0.000 1.172 132 P CA 0.245 63.406 63.100 0.101 0.000 0.762 132 P CB 0.371 32.097 31.700 0.044 0.000 0.764 133 L N 3.275 124.546 121.223 0.079 0.000 2.265 133 L HA -0.184 4.156 4.340 0.000 0.000 0.215 133 L C 2.156 179.057 176.870 0.051 0.000 1.117 133 L CA 1.967 56.855 54.840 0.079 0.000 0.782 133 L CB -1.069 41.019 42.059 0.048 0.000 0.914 133 L HN 0.375 nan 8.230 nan 0.000 0.441 134 S N -1.254 114.350 115.700 -0.161 0.000 2.603 134 S HA -0.024 4.446 4.470 0.000 0.000 0.229 134 S C 1.946 176.519 174.600 -0.044 0.000 0.972 134 S CA 0.514 58.470 58.200 -0.407 0.000 0.935 134 S CB -0.716 61.973 63.200 -0.852 0.000 0.769 134 S HN 0.399 nan 8.310 nan 0.000 0.536 135 G N 0.973 109.789 108.800 0.027 0.000 2.679 135 G HA2 0.357 4.317 3.960 0.000 0.000 0.212 135 G HA3 0.357 4.317 3.960 0.000 0.000 0.212 135 G C 0.504 175.484 174.900 0.133 0.000 1.137 135 G CA 0.121 45.295 45.100 0.125 0.000 0.787 135 G HN 0.674 nan 8.290 nan 0.000 0.534 136 G N 0.010 108.841 108.800 0.051 0.000 2.415 136 G HA2 0.424 4.384 3.960 0.000 0.000 0.317 136 G HA3 0.424 4.384 3.960 0.000 0.000 0.317 136 G C 0.695 175.473 174.900 -0.202 0.000 1.152 136 G CA -0.667 44.404 45.100 -0.048 0.000 0.956 136 G HN 0.140 nan 8.290 nan 0.000 0.458 137 I N 1.975 122.240 120.570 -0.509 0.000 2.361 137 I HA -0.161 4.009 4.170 0.000 0.000 0.251 137 I C 2.158 178.113 176.117 -0.270 0.000 1.133 137 I CA 1.741 62.622 61.300 -0.698 0.000 1.413 137 I CB 0.204 37.617 38.000 -0.978 0.000 1.073 137 I HN 0.577 nan 8.210 nan 0.000 0.424 138 D N 0.263 120.557 120.400 -0.176 0.000 2.178 138 D HA -0.161 4.479 4.640 0.000 0.000 0.202 138 D C 2.047 178.362 176.300 0.025 0.000 0.974 138 D CA 1.091 55.047 54.000 -0.073 0.000 0.841 138 D CB -0.874 39.884 40.800 -0.070 0.000 0.953 138 D HN 0.286 nan 8.370 nan 0.000 0.478 139 V N 0.558 120.488 119.914 0.026 0.000 2.307 139 V HA -0.192 3.928 4.120 0.000 0.000 0.245 139 V C 2.768 178.983 176.094 0.201 0.000 1.045 139 V CA 1.153 63.510 62.300 0.095 0.000 1.024 139 V CB -0.336 31.547 31.823 0.100 0.000 0.651 139 V HN 0.134 nan 8.190 nan 0.000 0.449 140 V N 0.411 120.436 119.914 0.185 0.000 2.295 140 V HA -0.264 3.856 4.120 0.000 0.000 0.246 140 V C 2.670 178.895 176.094 0.218 0.000 1.049 140 V CA 2.176 64.644 62.300 0.281 0.000 1.024 140 V CB -1.056 30.900 31.823 0.221 0.000 0.648 140 V HN 0.564 nan 8.190 nan 0.000 0.447 141 A N -0.925 121.973 122.820 0.130 0.000 2.014 141 A HA -0.238 4.082 4.320 0.000 0.000 0.218 141 A C 2.058 179.722 177.584 0.134 0.000 1.163 141 A CA 1.846 53.954 52.037 0.118 0.000 0.652 141 A CB -0.811 18.206 19.000 0.028 0.000 0.808 141 A HN 0.800 nan 8.150 nan 0.000 0.449 142 H N -0.132 118.961 119.070 0.038 0.000 2.321 142 H HA -0.103 4.453 4.556 0.000 0.000 0.300 142 H C 1.919 177.215 175.328 -0.054 0.000 1.087 142 H CA 1.741 57.785 56.048 -0.007 0.000 1.319 142 H CB 0.139 29.917 29.762 0.026 0.000 1.379 142 H HN 0.399 nan 8.280 nan 0.000 0.501 143 E N 0.482 120.867 120.200 0.308 0.000 2.047 143 E HA -0.142 4.208 4.350 0.000 0.000 0.191 143 E C 2.345 178.981 176.600 0.059 0.000 0.987 143 E CA 0.645 57.219 56.400 0.291 0.000 0.799 143 E CB -0.490 29.370 29.700 0.265 0.000 0.752 143 E HN 0.409 nan 8.360 nan 0.000 0.449 144 L N 1.426 122.665 121.223 0.028 0.000 2.131 144 L HA -0.096 4.244 4.340 0.000 0.000 0.210 144 L C 2.111 178.825 176.870 -0.260 0.000 1.092 144 L CA 1.650 56.414 54.840 -0.127 0.000 0.759 144 L CB -0.739 41.349 42.059 0.048 0.000 0.903 144 L HN 0.040 nan 8.230 nan 0.000 0.435 145 T N -1.826 112.636 114.554 -0.153 0.000 2.915 145 T HA -0.148 4.202 4.350 0.000 0.000 0.269 145 T C 1.698 176.220 174.700 -0.297 0.000 1.071 145 T CA 1.036 63.020 62.100 -0.194 0.000 1.132 145 T CB -0.373 68.460 68.868 -0.059 0.000 0.878 145 T HN 0.406 nan 8.240 nan 0.000 0.479 146 H N 1.139 120.026 119.070 -0.304 0.000 2.387 146 H HA 0.091 4.647 4.556 0.000 0.000 0.299 146 H C 2.558 177.550 175.328 -0.560 0.000 1.090 146 H CA 1.275 57.128 56.048 -0.326 0.000 1.332 146 H CB -0.516 29.127 29.762 -0.199 0.000 1.386 146 H HN 0.412 nan 8.280 nan 0.000 0.516 147 A N 0.480 122.729 122.820 -0.952 0.000 1.902 147 A HA -0.108 4.212 4.320 0.000 0.000 0.217 147 A C 2.858 180.237 177.584 -0.340 0.000 1.181 147 A CA 1.537 52.866 52.037 -1.180 0.000 0.623 147 A CB -0.823 16.897 19.000 -2.134 0.000 0.818 147 A HN 0.215 nan 8.150 nan 0.000 0.443 148 V N -0.182 119.532 119.914 -0.333 0.000 2.287 148 V HA -0.253 3.867 4.120 0.000 0.000 0.248 148 V C 2.757 178.788 176.094 -0.105 0.000 1.053 148 V CA 2.554 64.720 62.300 -0.223 0.000 1.027 148 V CB -1.344 30.216 31.823 -0.439 0.000 0.646 148 V HN 0.609 nan 8.190 nan 0.000 0.447 149 T N -0.505 113.982 114.554 -0.111 0.000 2.746 149 T HA -0.203 4.147 4.350 0.000 0.000 0.267 149 T C 1.649 176.346 174.700 -0.005 0.000 1.039 149 T CA 1.693 63.770 62.100 -0.039 0.000 1.142 149 T CB -0.434 68.443 68.868 0.015 0.000 0.866 149 T HN 0.456 nan 8.240 nan 0.000 0.444 150 D N 0.208 120.607 120.400 -0.003 0.000 2.149 150 D HA -0.071 4.569 4.640 0.000 0.000 0.198 150 D C 1.455 177.695 176.300 -0.100 0.000 0.990 150 D CA 1.117 55.104 54.000 -0.021 0.000 0.839 150 D CB -0.282 40.537 40.800 0.030 0.000 0.948 150 D HN 0.489 nan 8.370 nan 0.000 0.460 151 Y N -0.070 120.224 120.300 -0.009 0.000 2.546 151 Y HA 0.015 4.565 4.550 -0.000 0.000 0.287 151 Y C 2.079 177.956 175.900 -0.037 0.000 1.158 151 Y CA 0.833 58.937 58.100 0.006 0.000 1.307 151 Y CB 0.216 38.694 38.460 0.030 0.000 1.036 151 Y HN 0.050 nan 8.280 nan 0.000 0.532 152 T N -4.561 110.025 114.554 0.053 0.000 3.066 152 T HA 0.334 4.684 4.350 0.000 0.000 0.176 152 T C 2.139 176.818 174.700 -0.035 0.000 0.826 152 T CA 0.351 62.439 62.100 -0.020 0.000 1.280 152 T CB -0.768 68.042 68.868 -0.095 0.000 2.214 152 T HN -0.088 nan 8.240 nan 0.000 0.399 153 A N 1.094 123.890 122.820 -0.040 0.000 1.940 153 A HA 0.372 4.692 4.320 0.000 0.000 0.219 153 A C 2.201 179.785 177.584 0.001 0.000 1.176 153 A CA 1.904 53.932 52.037 -0.015 0.000 0.631 153 A CB -1.754 17.250 19.000 0.006 0.000 0.814 153 A HN 2.074 nan 8.150 nan 0.000 0.446 154 G N -1.401 107.399 108.800 0.001 0.000 2.176 154 G HA2 -0.220 3.740 3.960 0.000 0.000 0.252 154 G HA3 -0.220 3.740 3.960 0.000 0.000 0.252 154 G C 0.032 174.951 174.900 0.031 0.000 1.024 154 G CA 0.198 45.298 45.100 0.000 0.000 0.755 154 G HN 0.556 nan 8.290 nan 0.000 0.507 155 L N 0.885 122.143 121.223 0.059 0.000 2.628 155 L HA 0.147 4.487 4.340 0.000 0.000 0.274 155 L C 1.877 178.810 176.870 0.106 0.000 1.209 155 L CA 0.048 54.944 54.840 0.093 0.000 0.930 155 L CB 0.232 42.369 42.059 0.130 0.000 1.183 155 L HN 0.454 nan 8.230 nan 0.000 0.492 156 I N 1.083 121.714 120.570 0.102 0.000 2.754 156 I HA -0.069 4.102 4.170 0.000 0.000 0.285 156 I C 0.011 176.242 176.117 0.190 0.000 1.166 156 I CA -0.318 61.052 61.300 0.116 0.000 1.417 156 I CB 0.409 38.459 38.000 0.083 0.000 1.382 156 I HN 0.470 nan 8.210 nan 0.000 0.588 157 Y N 5.720 126.036 120.300 0.026 0.000 3.040 157 Y HA 0.208 4.758 4.550 -0.000 0.000 0.392 157 Y C 0.131 176.047 175.900 0.026 0.000 1.105 157 Y CA -0.405 57.707 58.100 0.019 0.000 1.950 157 Y CB -0.802 37.654 38.460 -0.006 0.000 2.014 157 Y HN 0.721 nan 8.280 nan 0.000 0.433 158 Q N 0.062 119.901 119.800 0.065 0.000 2.527 158 Q HA 0.354 4.694 4.340 0.000 0.000 0.280 158 Q C -0.564 175.448 176.000 0.020 0.000 0.977 158 Q CA -0.958 54.843 55.803 -0.003 0.000 0.837 158 Q CB 1.311 30.054 28.738 0.007 0.000 1.454 158 Q HN 0.238 nan 8.270 nan 0.000 0.387 159 N N 0.926 119.629 118.700 0.005 0.000 1.220 159 N HA -0.281 4.459 4.740 0.000 0.000 0.114 159 N C 0.500 176.020 175.510 0.018 0.000 0.835 159 N CA 1.475 54.526 53.050 0.001 0.000 0.863 159 N CB -0.867 37.613 38.487 -0.012 0.000 0.992 159 N HN 0.887 nan 8.380 nan 0.000 0.632 160 E N 0.399 120.582 120.200 -0.028 0.000 2.106 160 E HA -0.054 4.296 4.350 0.000 0.000 0.192 160 E C 1.732 178.467 176.600 0.225 0.000 0.984 160 E CA 1.591 57.979 56.400 -0.021 0.000 0.806 160 E CB -0.124 29.425 29.700 -0.251 0.000 0.750 160 E HN 0.471 nan 8.360 nan 0.000 0.458 161 S N 0.307 116.100 115.700 0.156 0.000 2.383 161 S HA -0.104 4.366 4.470 0.000 0.000 0.227 161 S C 2.073 176.796 174.600 0.206 0.000 1.026 161 S CA 0.930 59.242 58.200 0.187 0.000 0.981 161 S CB -0.373 62.908 63.200 0.135 0.000 0.818 161 S HN 0.435 nan 8.310 nan 0.000 0.472 162 G N 1.473 110.374 108.800 0.169 0.000 2.408 162 G HA2 -0.003 3.958 3.960 0.000 0.000 0.217 162 G HA3 -0.003 3.958 3.960 0.000 0.000 0.217 162 G C 1.530 176.537 174.900 0.179 0.000 1.150 162 G CA 0.764 45.965 45.100 0.169 0.000 0.776 162 G HN 0.590 nan 8.290 nan 0.000 0.542 163 A N 0.525 123.475 122.820 0.216 0.000 1.969 163 A HA 0.131 4.451 4.320 0.000 0.000 0.218 163 A C 2.353 180.108 177.584 0.286 0.000 1.169 163 A CA 1.017 53.216 52.037 0.270 0.000 0.635 163 A CB -0.277 18.989 19.000 0.443 0.000 0.810 163 A HN 0.370 nan 8.150 nan 0.000 0.445 164 I N 0.078 120.849 120.570 0.334 0.000 2.179 164 I HA -0.256 3.914 4.170 0.000 0.000 0.242 164 I C 2.493 178.737 176.117 0.212 0.000 1.088 164 I CA 1.398 62.846 61.300 0.246 0.000 1.357 164 I CB -0.375 37.783 38.000 0.263 0.000 1.051 164 I HN 0.377 nan 8.210 nan 0.000 0.409 165 N N 0.863 119.703 118.700 0.234 0.000 2.104 165 N HA -0.226 4.514 4.740 0.000 0.000 0.190 165 N C 1.770 177.426 175.510 0.244 0.000 1.024 165 N CA 1.607 54.805 53.050 0.246 0.000 0.853 165 N CB -0.067 38.605 38.487 0.309 0.000 1.008 165 N HN 0.232 nan 8.380 nan 0.000 0.424 166 E N 0.603 120.968 120.200 0.274 0.000 2.077 166 E HA -0.053 4.298 4.350 0.000 0.000 0.193 166 E C 1.890 178.576 176.600 0.143 0.000 0.989 166 E CA 0.997 57.548 56.400 0.252 0.000 0.800 166 E CB -0.589 29.216 29.700 0.176 0.000 0.746 166 E HN 0.465 nan 8.360 nan 0.000 0.452 167 A N 1.492 124.387 122.820 0.125 0.000 1.902 167 A HA -0.156 4.164 4.320 0.000 0.000 0.217 167 A C 2.217 179.816 177.584 0.025 0.000 1.181 167 A CA 1.058 53.136 52.037 0.069 0.000 0.623 167 A CB -0.478 18.544 19.000 0.036 0.000 0.818 167 A HN 0.145 nan 8.150 nan 0.000 0.443 168 I N 0.173 120.789 120.570 0.076 0.000 2.163 168 I HA -0.201 3.969 4.170 0.000 0.000 0.243 168 I C 2.572 178.746 176.117 0.095 0.000 1.085 168 I CA 1.829 63.218 61.300 0.148 0.000 1.347 168 I CB -1.464 36.674 38.000 0.229 0.000 1.044 168 I HN 0.234 nan 8.210 nan 0.000 0.408 169 S N 0.495 116.095 115.700 -0.168 0.000 2.382 169 S HA -0.163 4.307 4.470 0.000 0.000 0.228 169 S C 1.573 176.055 174.600 -0.195 0.000 1.027 169 S CA 1.244 59.152 58.200 -0.488 0.000 0.991 169 S CB -0.170 62.052 63.200 -1.630 0.000 0.823 169 S HN 0.429 nan 8.310 nan 0.000 0.469 170 D N 1.274 121.680 120.400 0.011 0.000 2.123 170 D HA 0.030 4.670 4.640 0.000 0.000 0.200 170 D C 1.839 178.150 176.300 0.019 0.000 0.976 170 D CA 0.663 54.757 54.000 0.157 0.000 0.831 170 D CB -0.307 40.595 40.800 0.171 0.000 0.974 170 D HN 0.341 nan 8.370 nan 0.000 0.469 171 I N 0.053 120.576 120.570 -0.079 0.000 2.099 171 I HA -0.283 3.887 4.170 0.000 0.000 0.239 171 I C 2.065 177.965 176.117 -0.361 0.000 1.066 171 I CA 1.033 62.177 61.300 -0.260 0.000 1.324 171 I CB -0.258 37.448 38.000 -0.491 0.000 1.037 171 I HN -0.098 nan 8.210 nan 0.000 0.401 172 F N 0.803 120.720 119.950 -0.056 0.000 2.234 172 F HA -0.052 4.475 4.527 0.000 0.000 0.299 172 F C 2.484 178.182 175.800 -0.170 0.000 1.087 172 F CA 1.270 59.218 58.000 -0.087 0.000 1.340 172 F CB -1.146 37.878 39.000 0.040 0.000 1.031 172 F HN 0.016 nan 8.300 nan 0.000 0.500 173 G N -1.073 107.749 108.800 0.037 0.000 2.422 173 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 173 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 173 G C 1.761 176.603 174.900 -0.098 0.000 1.146 173 G CA 1.450 46.548 45.100 -0.003 0.000 0.769 173 G HN 0.279 nan 8.290 nan 0.000 0.547 174 T N 1.223 115.707 114.554 -0.117 0.000 2.812 174 T HA 0.026 4.376 4.350 0.000 0.000 0.264 174 T C 2.433 177.034 174.700 -0.165 0.000 1.042 174 T CA 0.637 62.631 62.100 -0.176 0.000 1.140 174 T CB -0.161 68.575 68.868 -0.219 0.000 0.870 174 T HN 0.147 nan 8.240 nan 0.000 0.445 175 L N 0.744 121.824 121.223 -0.238 0.000 2.083 175 L HA -0.082 4.258 4.340 0.000 0.000 0.209 175 L C 2.609 179.288 176.870 -0.319 0.000 1.083 175 L CA 0.883 55.582 54.840 -0.235 0.000 0.752 175 L CB -0.698 41.219 42.059 -0.236 0.000 0.899 175 L HN 0.154 nan 8.230 nan 0.000 0.433 176 V N -0.059 119.545 119.914 -0.515 0.000 2.358 176 V HA -0.289 3.831 4.120 0.000 0.000 0.246 176 V C 2.478 178.491 176.094 -0.135 0.000 1.047 176 V CA 1.941 63.962 62.300 -0.465 0.000 1.035 176 V CB -0.444 31.123 31.823 -0.426 0.000 0.658 176 V HN 0.508 nan 8.190 nan 0.000 0.452 177 E N -0.292 119.806 120.200 -0.170 0.000 2.118 177 E HA -0.250 4.100 4.350 0.000 0.000 0.195 177 E C 2.048 178.520 176.600 -0.213 0.000 0.992 177 E CA 1.684 57.958 56.400 -0.210 0.000 0.804 177 E CB -0.180 29.346 29.700 -0.289 0.000 0.741 177 E HN 0.590 nan 8.360 nan 0.000 0.458 178 F N -0.575 119.267 119.950 -0.181 0.000 2.206 178 F HA -0.114 4.413 4.527 0.000 0.000 0.298 178 F C 2.178 177.964 175.800 -0.024 0.000 1.090 178 F CA 1.239 59.162 58.000 -0.129 0.000 1.323 178 F CB -0.505 38.394 39.000 -0.167 0.000 1.028 178 F HN 0.161 nan 8.300 nan 0.000 0.492 179 Y N 0.674 121.017 120.300 0.070 0.000 2.165 179 Y HA -0.243 4.307 4.550 0.000 0.000 0.286 179 Y C 2.205 178.131 175.900 0.045 0.000 1.155 179 Y CA 1.462 59.606 58.100 0.073 0.000 1.164 179 Y CB -0.571 37.946 38.460 0.096 0.000 0.978 179 Y HN -0.031 nan 8.280 nan 0.000 0.513 180 A N -0.468 122.356 122.820 0.007 0.000 2.218 180 A HA 0.026 4.346 4.320 0.000 0.000 0.209 180 A C 1.091 178.629 177.584 -0.076 0.000 1.168 180 A CA 0.722 52.712 52.037 -0.079 0.000 0.804 180 A CB -0.417 18.613 19.000 0.050 0.000 0.834 180 A HN 0.621 nan 8.150 nan 0.000 0.482 181 N N -0.728 117.927 118.700 -0.075 0.000 2.754 181 N HA -0.134 4.606 4.740 0.000 0.000 0.248 181 N C -0.381 175.074 175.510 -0.093 0.000 1.093 181 N CA 0.770 53.772 53.050 -0.081 0.000 0.699 181 N CB -1.014 37.441 38.487 -0.054 0.000 1.016 181 N HN 0.596 nan 8.380 nan 0.000 0.552 182 K N 1.418 121.746 120.400 -0.119 0.000 2.222 182 K HA 0.108 4.428 4.320 0.000 0.000 0.243 182 K C -0.008 176.501 176.600 -0.152 0.000 1.160 182 K CA -0.393 55.835 56.287 -0.098 0.000 1.090 182 K CB -0.132 32.322 32.500 -0.077 0.000 1.694 182 K HN 0.144 nan 8.250 nan 0.000 0.361 183 N N 2.081 120.698 118.700 -0.137 0.000 2.669 183 N HA -0.145 4.595 4.740 0.000 0.000 0.266 183 N C -2.742 172.609 175.510 -0.265 0.000 1.024 183 N CA 0.489 53.448 53.050 -0.152 0.000 0.766 183 N CB -0.694 37.736 38.487 -0.095 0.000 0.898 183 N HN 0.402 nan 8.380 nan 0.000 0.548 184 P HA 0.279 nan 4.420 nan 0.000 0.274 184 P C -0.219 176.659 177.300 -0.704 0.000 1.231 184 P CA 0.031 62.622 63.100 -0.849 0.000 0.790 184 P CB 0.881 31.546 31.700 -1.725 0.000 0.951 185 D N -0.708 119.308 120.400 -0.641 0.000 2.768 185 D HA 0.297 4.937 4.640 0.000 0.000 0.327 185 D C -1.128 175.060 176.300 -0.188 0.000 1.302 185 D CA -0.607 53.260 54.000 -0.222 0.000 0.897 185 D CB -0.022 40.748 40.800 -0.050 0.000 1.420 185 D HN 0.223 nan 8.370 nan 0.000 0.494 186 W N 0.182 121.559 121.300 0.128 0.000 3.015 186 W HA 0.329 4.989 4.660 0.000 0.000 0.429 186 W C -0.200 176.351 176.519 0.053 0.000 0.976 186 W CA -0.372 57.058 57.345 0.142 0.000 2.086 186 W CB 0.587 30.158 29.460 0.184 0.000 1.125 186 W HN 0.055 nan 8.180 nan 0.000 0.721 187 E N 0.731 121.024 120.200 0.155 0.000 2.222 187 E HA 0.388 4.738 4.350 0.000 0.000 0.267 187 E C -0.211 176.418 176.600 0.049 0.000 0.963 187 E CA -0.813 55.655 56.400 0.114 0.000 0.837 187 E CB 2.319 32.078 29.700 0.099 0.000 1.183 187 E HN -0.187 nan 8.360 nan 0.000 0.403 188 I N 0.700 121.290 120.570 0.034 0.000 2.362 188 I HA 0.259 4.429 4.170 0.000 0.000 0.289 188 I C 1.142 177.229 176.117 -0.051 0.000 0.994 188 I CA -0.113 61.183 61.300 -0.006 0.000 1.158 188 I CB 0.430 38.433 38.000 0.005 0.000 1.315 188 I HN 0.818 nan 8.210 nan 0.000 0.451 189 G N 5.418 114.205 108.800 -0.021 0.000 2.143 189 G HA2 -0.257 3.703 3.960 0.000 0.000 0.249 189 G HA3 -0.257 3.703 3.960 0.000 0.000 0.249 189 G C 1.002 175.941 174.900 0.065 0.000 0.981 189 G CA 0.482 45.597 45.100 0.026 0.000 0.665 189 G HN 0.735 nan 8.290 nan 0.000 0.528 190 E N 0.864 121.085 120.200 0.035 0.000 2.160 190 E HA -0.160 4.190 4.350 0.000 0.000 0.195 190 E C 1.273 177.921 176.600 0.081 0.000 0.991 190 E CA 1.694 58.134 56.400 0.068 0.000 0.810 190 E CB -0.412 29.314 29.700 0.044 0.000 0.742 190 E HN 0.424 nan 8.360 nan 0.000 0.466 191 D N 0.760 121.195 120.400 0.059 0.000 2.317 191 D HA -0.046 4.594 4.640 0.000 0.000 0.211 191 D C 1.763 178.121 176.300 0.098 0.000 0.966 191 D CA 1.375 55.409 54.000 0.057 0.000 0.876 191 D CB 0.553 41.368 40.800 0.025 0.000 0.927 191 D HN 0.355 nan 8.370 nan 0.000 0.519 192 V N -3.044 116.971 119.914 0.168 0.000 3.398 192 V HA 0.257 4.378 4.120 0.000 0.000 0.298 192 V C 0.001 176.286 176.094 0.317 0.000 1.496 192 V CA -0.691 61.755 62.300 0.243 0.000 1.044 192 V CB -0.636 31.360 31.823 0.289 0.000 0.880 192 V HN -0.128 nan 8.190 nan 0.000 0.443 193 Y N 3.416 123.722 120.300 0.010 0.000 2.308 193 Y HA 0.489 5.039 4.550 -0.000 0.000 0.329 193 Y C 1.234 176.994 175.900 -0.233 0.000 1.111 193 Y CA 0.072 57.998 58.100 -0.291 0.000 1.179 193 Y CB 1.011 39.300 38.460 -0.286 0.000 1.201 193 Y HN 0.596 nan 8.280 nan 0.000 0.483 194 T N 5.060 119.091 114.554 -0.871 0.000 3.044 194 T HA -0.138 4.212 4.350 0.000 0.000 0.450 194 T C -1.969 172.555 174.700 -0.292 0.000 0.774 194 T CA 0.138 61.864 62.100 -0.623 0.000 2.290 194 T CB -1.179 67.226 68.868 -0.772 0.000 1.648 194 T HN 0.644 nan 8.240 nan 0.000 0.569 195 P HA -0.070 nan 4.420 nan 0.000 0.217 195 P C 1.889 179.145 177.300 -0.074 0.000 1.148 195 P CA 1.614 64.665 63.100 -0.081 0.000 0.828 195 P CB -0.516 31.162 31.700 -0.036 0.000 0.783 196 G N -0.731 108.010 108.800 -0.098 0.000 2.484 196 G HA2 -0.028 3.933 3.960 0.000 0.000 0.218 196 G HA3 -0.028 3.933 3.960 0.000 0.000 0.218 196 G C 0.703 175.558 174.900 -0.074 0.000 1.130 196 G CA 0.141 45.196 45.100 -0.075 0.000 0.784 196 G HN 0.264 nan 8.290 nan 0.000 0.543 197 I N 1.295 121.803 120.570 -0.103 0.000 2.378 197 I HA 0.285 4.455 4.170 0.000 0.000 0.291 197 I C -0.362 175.726 176.117 -0.047 0.000 0.992 197 I CA -0.540 60.715 61.300 -0.076 0.000 1.154 197 I CB 2.134 40.074 38.000 -0.100 0.000 1.315 197 I HN -0.149 nan 8.210 nan 0.000 0.448 198 S N 3.411 119.101 115.700 -0.018 0.000 2.632 198 S HA 0.541 5.011 4.470 0.000 0.000 0.271 198 S C 1.085 175.700 174.600 0.025 0.000 1.260 198 S CA 0.261 58.462 58.200 0.002 0.000 1.010 198 S CB 1.484 64.686 63.200 0.003 0.000 0.965 198 S HN 1.096 nan 8.310 nan 0.000 0.534 199 G N 1.384 110.208 108.800 0.040 0.000 2.184 199 G HA2 -0.238 3.722 3.960 0.000 0.000 0.264 199 G HA3 -0.238 3.722 3.960 0.000 0.000 0.264 199 G C -0.146 174.823 174.900 0.114 0.000 0.975 199 G CA 0.496 45.634 45.100 0.063 0.000 0.642 199 G HN 0.808 nan 8.290 nan 0.000 0.536 200 D N 0.123 120.602 120.400 0.132 0.000 2.549 200 D HA 0.799 5.439 4.640 0.000 0.000 0.270 200 D C 0.513 176.940 176.300 0.213 0.000 1.181 200 D CA 0.134 54.275 54.000 0.234 0.000 1.070 200 D CB 1.198 42.127 40.800 0.215 0.000 1.154 200 D HN 1.130 nan 8.370 nan 0.000 0.602 201 S N -2.001 113.771 115.700 0.120 0.000 2.655 201 S HA 0.244 4.714 4.470 0.000 0.000 0.266 201 S C 0.175 174.344 174.600 -0.717 0.000 1.149 201 S CA -0.780 57.361 58.200 -0.099 0.000 0.818 201 S CB 0.642 63.837 63.200 -0.008 0.000 1.130 201 S HN 0.266 nan 8.310 nan 0.000 0.476 202 L N 0.828 121.565 121.223 -0.809 0.000 2.044 202 L HA 0.419 4.759 4.340 0.000 0.000 0.205 202 L C 0.996 177.502 176.870 -0.607 0.000 1.075 202 L CA 1.680 55.971 54.840 -0.915 0.000 0.747 202 L CB -0.581 41.134 42.059 -0.574 0.000 0.903 202 L HN 0.718 nan 8.230 nan 0.000 0.435 203 R N -2.072 118.254 120.500 -0.290 0.000 2.740 203 R HA 0.448 4.788 4.340 0.000 0.000 0.273 203 R C -1.140 175.266 176.300 0.176 0.000 0.998 203 R CA -0.502 55.604 56.100 0.010 0.000 0.900 203 R CB 1.931 32.257 30.300 0.042 0.000 1.223 203 R HN -0.060 nan 8.270 nan 0.000 0.466 204 S N 1.422 117.289 115.700 0.279 0.000 2.473 204 S HA 0.334 4.804 4.470 0.000 0.000 0.307 204 S C 0.682 175.329 174.600 0.078 0.000 1.094 204 S CA -0.618 57.688 58.200 0.178 0.000 1.070 204 S CB 1.198 64.453 63.200 0.092 0.000 1.019 204 S HN 0.650 nan 8.310 nan 0.000 0.480 205 M N 3.008 122.658 119.600 0.084 0.000 2.394 205 M HA 0.015 4.495 4.480 0.000 0.000 0.266 205 M C 2.263 178.435 176.300 -0.213 0.000 1.098 205 M CA 0.842 56.170 55.300 0.047 0.000 1.149 205 M CB -0.354 32.400 32.600 0.258 0.000 1.369 205 M HN 0.792 nan 8.290 nan 0.000 0.450 206 S N -0.460 114.998 115.700 -0.403 0.000 2.402 206 S HA -0.098 4.372 4.470 0.000 0.000 0.229 206 S C 0.674 174.870 174.600 -0.673 0.000 1.021 206 S CA 1.145 58.670 58.200 -1.124 0.000 0.974 206 S CB -0.107 62.498 63.200 -0.992 0.000 0.800 206 S HN 0.419 nan 8.310 nan 0.000 0.484 207 D N 0.963 121.157 120.400 -0.343 0.000 2.586 207 D HA 0.392 5.032 4.640 0.000 0.000 0.254 207 D C -2.498 173.720 176.300 -0.136 0.000 1.248 207 D CA -2.074 51.788 54.000 -0.229 0.000 0.843 207 D CB 1.389 42.061 40.800 -0.213 0.000 1.332 207 D HN -0.074 nan 8.370 nan 0.000 0.523 208 P HA -0.095 nan 4.420 nan 0.000 0.218 208 P C 1.191 178.502 177.300 0.017 0.000 1.148 208 P CA 1.013 64.123 63.100 0.015 0.000 0.822 208 P CB 0.241 31.970 31.700 0.048 0.000 0.784 209 A N -0.182 122.637 122.820 -0.001 0.000 2.172 209 A HA -0.169 4.151 4.320 0.000 0.000 0.216 209 A C 2.236 179.776 177.584 -0.073 0.000 1.154 209 A CA 1.251 53.292 52.037 0.007 0.000 0.701 209 A CB -1.155 17.869 19.000 0.040 0.000 0.789 209 A HN 0.151 nan 8.150 nan 0.000 0.465 210 K N -1.318 118.961 120.400 -0.202 0.000 2.113 210 K HA -0.192 4.128 4.320 0.000 0.000 0.208 210 K C 0.488 176.810 176.600 -0.464 0.000 1.047 210 K CA 1.770 57.808 56.287 -0.415 0.000 0.928 210 K CB -0.232 31.872 32.500 -0.660 0.000 0.716 210 K HN 0.559 nan 8.250 nan 0.000 0.446 211 Y N -0.983 119.322 120.300 0.008 0.000 2.584 211 Y HA 0.301 4.851 4.550 0.000 0.000 0.254 211 Y C 1.025 176.932 175.900 0.013 0.000 1.177 211 Y CA -0.126 57.980 58.100 0.009 0.000 1.216 211 Y CB 1.128 39.586 38.460 -0.003 0.000 1.172 211 Y HN 0.274 nan 8.280 nan 0.000 0.529 212 G N -0.121 108.741 108.800 0.103 0.000 2.141 212 G HA2 -0.235 3.725 3.960 0.000 0.000 0.242 212 G HA3 -0.235 3.725 3.960 0.000 0.000 0.242 212 G C -0.282 174.672 174.900 0.090 0.000 0.982 212 G CA -0.018 45.133 45.100 0.085 0.000 0.662 212 G HN 0.245 nan 8.290 nan 0.000 0.527 213 D N 1.335 121.799 120.400 0.107 0.000 2.283 213 D HA 0.479 5.119 4.640 0.000 0.000 0.248 213 D C -1.956 174.415 176.300 0.119 0.000 1.072 213 D CA -1.231 52.833 54.000 0.108 0.000 0.929 213 D CB 1.315 42.186 40.800 0.119 0.000 1.182 213 D HN 0.136 nan 8.370 nan 0.000 0.433 214 P HA 0.094 nan 4.420 nan 0.000 0.271 214 P C -0.153 177.261 177.300 0.190 0.000 1.218 214 P CA -0.150 63.050 63.100 0.167 0.000 0.780 214 P CB 0.677 32.480 31.700 0.171 0.000 0.901 215 D N -0.621 119.937 120.400 0.262 0.000 2.563 215 D HA 0.102 4.742 4.640 0.000 0.000 0.237 215 D C -0.069 176.538 176.300 0.511 0.000 1.282 215 D CA 0.023 54.216 54.000 0.322 0.000 0.816 215 D CB -0.285 40.712 40.800 0.330 0.000 1.066 215 D HN 0.399 nan 8.370 nan 0.000 0.501 216 H N -0.706 118.524 119.070 0.265 0.000 3.085 216 H HA 0.055 4.611 4.556 0.000 0.000 0.356 216 H C -0.829 174.603 175.328 0.174 0.000 1.178 216 H CA -0.547 55.603 56.048 0.170 0.000 1.214 216 H CB 1.210 30.882 29.762 -0.150 0.000 1.881 216 H HN -0.166 nan 8.280 nan 0.000 0.538 217 Y N 3.208 123.324 120.300 -0.307 0.000 2.256 217 Y HA -0.255 4.295 4.550 0.000 0.000 0.288 217 Y C 2.449 178.412 175.900 0.106 0.000 1.155 217 Y CA 2.505 60.593 58.100 -0.021 0.000 1.203 217 Y CB 0.123 38.556 38.460 -0.045 0.000 0.980 217 Y HN 0.581 nan 8.280 nan 0.000 0.530 218 S N -0.927 114.972 115.700 0.332 0.000 2.474 218 S HA -0.122 4.348 4.470 0.000 0.000 0.235 218 S C 1.484 176.112 174.600 0.047 0.000 0.997 218 S CA 1.005 59.307 58.200 0.170 0.000 0.949 218 S CB -0.329 62.982 63.200 0.184 0.000 0.766 218 S HN 0.491 nan 8.310 nan 0.000 0.517 219 K N 1.403 121.854 120.400 0.086 0.000 2.397 219 K HA 0.159 4.479 4.320 0.000 0.000 0.202 219 K C 0.479 177.104 176.600 0.043 0.000 1.022 219 K CA -0.369 55.958 56.287 0.065 0.000 1.141 219 K CB 0.308 32.881 32.500 0.121 0.000 0.857 219 K HN 0.564 nan 8.250 nan 0.000 0.514 220 R N 0.422 120.890 120.500 -0.053 0.000 2.694 220 R HA -0.006 4.334 4.340 0.000 0.000 0.268 220 R C -0.604 175.694 176.300 -0.003 0.000 1.061 220 R CA -0.336 55.734 56.100 -0.050 0.000 1.133 220 R CB 0.135 30.286 30.300 -0.249 0.000 1.020 220 R HN -0.062 nan 8.270 nan 0.000 0.475 221 Y N 1.993 122.260 120.300 -0.054 0.000 2.316 221 Y HA 0.101 4.651 4.550 0.000 0.000 0.331 221 Y C 0.763 176.623 175.900 -0.066 0.000 1.083 221 Y CA 0.364 58.440 58.100 -0.039 0.000 1.206 221 Y CB 1.422 39.880 38.460 -0.003 0.000 1.195 221 Y HN 0.864 nan 8.280 nan 0.000 0.497 222 T N 1.381 115.488 114.554 -0.746 0.000 3.044 222 T HA 0.374 4.724 4.350 0.000 0.000 0.260 222 T C 0.867 175.185 174.700 -0.637 0.000 1.019 222 T CA 0.184 61.962 62.100 -0.537 0.000 0.921 222 T CB -0.344 68.333 68.868 -0.318 0.000 1.053 222 T HN 0.741 nan 8.240 nan 0.000 0.533 223 G N 1.567 109.628 108.800 -1.233 0.000 2.485 223 G HA2 0.385 4.345 3.960 0.000 0.000 0.260 223 G HA3 0.385 4.345 3.960 0.000 0.000 0.260 223 G C 0.989 175.793 174.900 -0.160 0.000 1.459 223 G CA 0.463 45.182 45.100 -0.635 0.000 1.060 223 G HN 0.410 nan 8.290 nan 0.000 0.546 224 T N -3.235 111.382 114.554 0.104 0.000 2.985 224 T HA 0.243 4.593 4.350 0.000 0.000 0.254 224 T C 0.988 175.791 174.700 0.171 0.000 1.021 224 T CA 0.014 62.185 62.100 0.118 0.000 0.957 224 T CB 0.036 68.935 68.868 0.051 0.000 1.047 224 T HN 0.400 nan 8.240 nan 0.000 0.511 225 Q N 1.371 121.323 119.800 0.255 0.000 2.474 225 Q HA 0.122 4.462 4.340 0.000 0.000 0.256 225 Q C -0.117 175.928 176.000 0.075 0.000 1.048 225 Q CA 0.542 56.417 55.803 0.120 0.000 0.922 225 Q CB 0.190 28.960 28.738 0.053 0.000 1.288 225 Q HN 0.397 nan 8.270 nan 0.000 0.484 226 D N 1.299 121.709 120.400 0.017 0.000 2.708 226 D HA -0.237 4.403 4.640 0.000 0.000 0.236 226 D C -0.975 175.316 176.300 -0.016 0.000 1.146 226 D CA 1.296 55.300 54.000 0.007 0.000 0.662 226 D CB -1.565 39.235 40.800 0.001 0.000 1.059 226 D HN 0.867 nan 8.370 nan 0.000 0.428 227 N N -1.492 117.198 118.700 -0.016 0.000 2.725 227 N HA -0.181 4.559 4.740 0.000 0.000 0.249 227 N C 0.836 176.344 175.510 -0.003 0.000 1.103 227 N CA 1.507 54.530 53.050 -0.045 0.000 0.707 227 N CB -1.244 37.136 38.487 -0.179 0.000 1.043 227 N HN 0.900 nan 8.380 nan 0.000 0.553 228 G N -1.759 107.092 108.800 0.084 0.000 2.142 228 G HA2 0.182 4.142 3.960 0.000 0.000 0.225 228 G HA3 0.182 4.142 3.960 0.000 0.000 0.225 228 G C 0.761 175.785 174.900 0.206 0.000 1.015 228 G CA 0.450 45.632 45.100 0.136 0.000 0.716 228 G HN 1.568 nan 8.290 nan 0.000 0.508 229 G N -1.928 106.982 108.800 0.183 0.000 2.225 229 G HA2 -0.007 3.953 3.960 0.000 0.000 0.264 229 G HA3 -0.007 3.953 3.960 0.000 0.000 0.264 229 G C 1.753 176.691 174.900 0.063 0.000 1.060 229 G CA 1.472 46.633 45.100 0.101 0.000 0.833 229 G HN 2.191 nan 8.290 nan 0.000 0.498 230 V N -3.316 116.580 119.914 -0.030 0.000 2.490 230 V HA -0.127 3.993 4.120 0.000 0.000 0.250 230 V C 2.011 178.023 176.094 -0.136 0.000 1.061 230 V CA 2.615 64.847 62.300 -0.114 0.000 1.064 230 V CB -0.631 31.002 31.823 -0.316 0.000 0.670 230 V HN 0.544 nan 8.190 nan 0.000 0.461 231 H N -0.681 118.412 119.070 0.039 0.000 2.548 231 H HA 0.403 4.959 4.556 0.000 0.000 0.265 231 H C 1.864 177.226 175.328 0.057 0.000 0.969 231 H CA 1.145 57.234 56.048 0.068 0.000 1.155 231 H CB 0.166 29.951 29.762 0.039 0.000 1.394 231 H HN 0.440 nan 8.280 nan 0.000 0.570 232 I N -0.208 120.437 120.570 0.125 0.000 2.685 232 I HA -0.106 4.064 4.170 0.000 0.000 0.251 232 I C 1.413 177.618 176.117 0.147 0.000 1.102 232 I CA 0.340 61.696 61.300 0.093 0.000 1.442 232 I CB 0.064 38.056 38.000 -0.013 0.000 1.194 232 I HN 0.138 nan 8.210 nan 0.000 0.448 233 N N 1.041 119.853 118.700 0.186 0.000 2.512 233 N HA -0.099 4.641 4.740 0.000 0.000 0.183 233 N C 1.891 177.598 175.510 0.329 0.000 1.073 233 N CA 1.292 54.510 53.050 0.279 0.000 0.911 233 N CB -0.241 38.430 38.487 0.306 0.000 0.964 233 N HN 0.360 nan 8.380 nan 0.000 0.447 234 S N -0.580 115.260 115.700 0.234 0.000 2.442 234 S HA -0.063 4.407 4.470 0.000 0.000 0.236 234 S C 2.112 176.786 174.600 0.124 0.000 1.007 234 S CA 0.992 59.299 58.200 0.178 0.000 0.965 234 S CB -0.808 62.486 63.200 0.157 0.000 0.773 234 S HN 0.319 nan 8.310 nan 0.000 0.504 235 G N 2.082 110.967 108.800 0.140 0.000 2.450 235 G HA2 -0.111 3.849 3.960 0.000 0.000 0.220 235 G HA3 -0.111 3.849 3.960 0.000 0.000 0.220 235 G C 1.320 176.264 174.900 0.074 0.000 1.130 235 G CA 0.988 46.151 45.100 0.104 0.000 0.760 235 G HN 0.599 nan 8.290 nan 0.000 0.557 236 I N 0.680 121.319 120.570 0.116 0.000 2.202 236 I HA -0.129 4.041 4.170 0.000 0.000 0.242 236 I C 2.451 178.523 176.117 -0.076 0.000 1.091 236 I CA 0.568 61.920 61.300 0.086 0.000 1.368 236 I CB -0.129 38.022 38.000 0.251 0.000 1.058 236 I HN 0.066 nan 8.210 nan 0.000 0.410 237 I N 0.777 121.250 120.570 -0.161 0.000 2.286 237 I HA -0.210 3.960 4.170 0.000 0.000 0.245 237 I C 2.192 178.206 176.117 -0.171 0.000 1.104 237 I CA 1.370 62.536 61.300 -0.223 0.000 1.397 237 I CB -1.694 36.175 38.000 -0.218 0.000 1.072 237 I HN 0.291 nan 8.210 nan 0.000 0.417 238 N N 1.443 120.089 118.700 -0.089 0.000 2.069 238 N HA -0.235 4.505 4.740 0.000 0.000 0.191 238 N C 1.844 177.305 175.510 -0.082 0.000 1.031 238 N CA 1.342 54.355 53.050 -0.061 0.000 0.852 238 N CB -0.358 38.140 38.487 0.018 0.000 1.018 238 N HN 0.291 nan 8.380 nan 0.000 0.423 239 K N 1.208 121.549 120.400 -0.098 0.000 2.026 239 K HA 0.030 4.350 4.320 0.000 0.000 0.208 239 K C 1.855 178.350 176.600 -0.175 0.000 1.048 239 K CA 1.423 57.625 56.287 -0.142 0.000 0.929 239 K CB -0.670 31.724 32.500 -0.175 0.000 0.713 239 K HN 0.110 nan 8.250 nan 0.000 0.439 240 A N 0.671 123.340 122.820 -0.250 0.000 1.892 240 A HA -0.180 4.140 4.320 0.000 0.000 0.218 240 A C 2.421 179.828 177.584 -0.296 0.000 1.188 240 A CA 2.511 54.321 52.037 -0.379 0.000 0.631 240 A CB -1.309 17.230 19.000 -0.768 0.000 0.822 240 A HN 0.482 nan 8.150 nan 0.000 0.447 241 A N -1.769 120.890 122.820 -0.268 0.000 1.933 241 A HA -0.093 4.227 4.320 0.000 0.000 0.218 241 A C 2.146 179.583 177.584 -0.245 0.000 1.175 241 A CA 1.692 53.566 52.037 -0.272 0.000 0.628 241 A CB -0.814 17.923 19.000 -0.439 0.000 0.814 241 A HN 0.808 nan 8.150 nan 0.000 0.444 242 Y N 0.527 120.598 120.300 -0.381 0.000 2.181 242 Y HA -0.172 4.378 4.550 0.000 0.000 0.288 242 Y C 1.891 177.468 175.900 -0.538 0.000 1.146 242 Y CA 1.903 59.595 58.100 -0.680 0.000 1.164 242 Y CB -0.305 37.786 38.460 -0.615 0.000 0.982 242 Y HN 0.215 nan 8.280 nan 0.000 0.515 243 L N -0.411 120.583 121.223 -0.382 0.000 2.056 243 L HA -0.217 4.123 4.340 0.000 0.000 0.207 243 L C 2.450 179.129 176.870 -0.318 0.000 1.078 243 L CA 1.339 55.969 54.840 -0.351 0.000 0.749 243 L CB -0.524 41.433 42.059 -0.169 0.000 0.901 243 L HN 0.271 nan 8.230 nan 0.000 0.433 244 I N -1.061 119.369 120.570 -0.233 0.000 2.208 244 I HA -0.327 3.843 4.170 0.000 0.000 0.245 244 I C 2.813 178.824 176.117 -0.177 0.000 1.097 244 I CA 1.442 62.665 61.300 -0.128 0.000 1.363 244 I CB -0.266 37.738 38.000 0.007 0.000 1.051 244 I HN 0.226 nan 8.210 nan 0.000 0.413 245 S N -0.098 115.439 115.700 -0.272 0.000 2.345 245 S HA -0.149 4.321 4.470 0.000 0.000 0.219 245 S C 1.969 176.354 174.600 -0.357 0.000 1.031 245 S CA 1.175 59.219 58.200 -0.259 0.000 0.984 245 S CB 0.046 63.123 63.200 -0.205 0.000 0.874 245 S HN 0.363 nan 8.310 nan 0.000 0.451 246 Q N 0.098 119.513 119.800 -0.643 0.000 2.373 246 Q HA 0.324 4.664 4.340 0.000 0.000 0.210 246 Q C 1.252 176.992 176.000 -0.433 0.000 0.913 246 Q CA 0.693 56.121 55.803 -0.625 0.000 0.911 246 Q CB -0.012 28.060 28.738 -1.111 0.000 1.040 246 Q HN 0.628 nan 8.270 nan 0.000 0.521 247 G N -0.250 108.307 108.800 -0.405 0.000 2.756 247 G HA2 0.201 4.161 3.960 0.000 0.000 0.678 247 G HA3 0.201 4.161 3.960 0.000 0.000 0.678 247 G C -0.022 174.764 174.900 -0.189 0.000 1.349 247 G CA -0.110 44.852 45.100 -0.231 0.000 0.847 247 G HN 0.715 nan 8.290 nan 0.000 0.548 248 G N -2.185 106.561 108.800 -0.090 0.000 2.368 248 G HA2 0.639 4.599 3.960 0.000 0.000 0.302 248 G HA3 0.639 4.599 3.960 0.000 0.000 0.302 248 G C -0.731 174.174 174.900 0.009 0.000 1.329 248 G CA 0.554 45.637 45.100 -0.028 0.000 0.935 248 G HN 1.765 nan 8.290 nan 0.000 0.590 249 T N 0.314 114.889 114.554 0.035 0.000 2.792 249 T HA 0.633 4.983 4.350 0.000 0.000 0.280 249 T C -1.047 173.718 174.700 0.107 0.000 0.990 249 T CA -0.227 61.907 62.100 0.057 0.000 0.960 249 T CB 1.304 70.187 68.868 0.024 0.000 0.939 249 T HN 0.835 nan 8.240 nan 0.000 0.439 250 H N 1.766 120.843 119.070 0.012 0.000 2.744 250 H HA 0.347 4.903 4.556 0.000 0.000 0.339 250 H C -0.769 174.621 175.328 0.104 0.000 1.004 250 H CA -0.998 55.052 56.048 0.002 0.000 1.257 250 H CB 0.231 30.034 29.762 0.069 0.000 1.552 250 H HN 0.693 nan 8.280 nan 0.000 0.522 251 Y N 3.104 123.222 120.300 -0.304 0.000 3.396 251 Y HA -0.263 4.287 4.550 0.000 0.000 0.214 251 Y C 1.683 177.532 175.900 -0.084 0.000 1.203 251 Y CA 1.665 59.627 58.100 -0.229 0.000 1.401 251 Y CB -1.559 36.726 38.460 -0.293 0.000 1.409 251 Y HN 1.113 nan 8.280 nan 0.000 0.594 252 G N -2.147 106.672 108.800 0.032 0.000 2.184 252 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 252 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 252 G C -0.058 174.877 174.900 0.059 0.000 0.975 252 G CA 0.021 45.146 45.100 0.040 0.000 0.642 252 G HN 0.634 nan 8.290 nan 0.000 0.536 253 V N 1.507 121.475 119.914 0.091 0.000 2.394 253 V HA 0.633 4.753 4.120 0.000 0.000 0.282 253 V C 0.508 176.649 176.094 0.079 0.000 1.031 253 V CA -0.205 62.150 62.300 0.091 0.000 0.881 253 V CB 1.716 33.612 31.823 0.122 0.000 0.982 253 V HN 0.309 nan 8.190 nan 0.000 0.451 254 S N 3.786 119.516 115.700 0.050 0.000 2.508 254 S HA 0.683 5.153 4.470 0.000 0.000 0.284 254 S C -0.360 174.252 174.600 0.020 0.000 1.192 254 S CA -0.522 57.696 58.200 0.031 0.000 1.070 254 S CB 1.623 64.833 63.200 0.016 0.000 1.004 254 S HN 0.484 nan 8.310 nan 0.000 0.493 255 V N 3.450 123.364 119.914 0.001 0.000 2.531 255 V HA 0.383 4.503 4.120 0.000 0.000 0.301 255 V C -0.310 175.755 176.094 -0.048 0.000 1.034 255 V CA -0.834 61.454 62.300 -0.021 0.000 0.865 255 V CB 1.820 33.621 31.823 -0.037 0.000 0.995 255 V HN 0.662 nan 8.190 nan 0.000 0.424 256 V N 3.606 123.492 119.914 -0.046 0.000 2.498 256 V HA 0.514 4.634 4.120 0.000 0.000 0.279 256 V C 1.115 177.156 176.094 -0.088 0.000 1.048 256 V CA -0.065 62.199 62.300 -0.061 0.000 0.967 256 V CB 1.400 33.195 31.823 -0.047 0.000 0.988 256 V HN 1.007 nan 8.190 nan 0.000 0.473 257 G N 3.737 112.468 108.800 -0.115 0.000 2.442 257 G HA2 0.411 4.371 3.960 0.000 0.000 0.249 257 G HA3 0.411 4.371 3.960 0.000 0.000 0.249 257 G C 0.582 175.412 174.900 -0.117 0.000 1.263 257 G CA -0.293 44.718 45.100 -0.148 0.000 0.846 257 G HN 0.989 nan 8.290 nan 0.000 0.555 258 I N -0.241 120.259 120.570 -0.115 0.000 4.082 258 I HA 0.543 4.713 4.170 0.000 0.000 0.337 258 I C 0.825 176.887 176.117 -0.093 0.000 1.352 258 I CA 0.067 61.302 61.300 -0.109 0.000 1.097 258 I CB -0.093 37.830 38.000 -0.130 0.000 1.048 258 I HN 0.921 nan 8.210 nan 0.000 0.393 259 G N 1.914 110.660 108.800 -0.091 0.000 2.707 259 G HA2 -0.190 3.770 3.960 0.000 0.000 0.686 259 G HA3 -0.190 3.770 3.960 0.000 0.000 0.686 259 G C 0.074 174.954 174.900 -0.034 0.000 1.315 259 G CA -0.187 44.873 45.100 -0.068 0.000 0.832 259 G HN 0.299 nan 8.290 nan 0.000 0.573 260 R N -0.154 120.323 120.500 -0.039 0.000 2.073 260 R HA -0.042 4.298 4.340 0.000 0.000 0.234 260 R C 2.177 178.490 176.300 0.021 0.000 1.134 260 R CA 1.983 58.063 56.100 -0.032 0.000 0.952 260 R CB -0.252 29.937 30.300 -0.185 0.000 0.850 260 R HN 0.626 nan 8.270 nan 0.000 0.433 261 D N 0.566 120.980 120.400 0.024 0.000 2.104 261 D HA -0.155 4.486 4.640 0.000 0.000 0.194 261 D C 1.670 178.046 176.300 0.127 0.000 0.994 261 D CA 1.393 55.436 54.000 0.071 0.000 0.830 261 D CB -0.092 40.737 40.800 0.049 0.000 0.959 261 D HN 0.213 nan 8.370 nan 0.000 0.452 262 K N 0.099 120.560 120.400 0.101 0.000 2.097 262 K HA -0.079 4.241 4.320 0.000 0.000 0.205 262 K C 2.100 178.830 176.600 0.217 0.000 1.050 262 K CA 0.242 56.622 56.287 0.155 0.000 0.938 262 K CB -0.179 32.318 32.500 -0.005 0.000 0.718 262 K HN 0.031 nan 8.250 nan 0.000 0.442 263 L N 1.178 122.501 121.223 0.166 0.000 1.990 263 L HA -0.143 4.197 4.340 0.000 0.000 0.213 263 L C 2.157 179.225 176.870 0.329 0.000 1.072 263 L CA 2.269 57.247 54.840 0.231 0.000 0.755 263 L CB -1.058 41.067 42.059 0.110 0.000 0.889 263 L HN 0.196 nan 8.230 nan 0.000 0.432 264 G N -1.019 107.935 108.800 0.258 0.000 2.418 264 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 264 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 264 G C 1.688 176.950 174.900 0.603 0.000 1.158 264 G CA 0.987 46.336 45.100 0.414 0.000 0.771 264 G HN 0.429 nan 8.290 nan 0.000 0.545 265 K N -0.149 120.527 120.400 0.459 0.000 2.057 265 K HA 0.102 4.422 4.320 0.000 0.000 0.206 265 K C 2.410 179.250 176.600 0.400 0.000 1.050 265 K CA 0.791 57.337 56.287 0.431 0.000 0.935 265 K CB -0.209 32.482 32.500 0.319 0.000 0.715 265 K HN 0.324 nan 8.250 nan 0.000 0.439 266 I N -0.220 120.574 120.570 0.374 0.000 2.179 266 I HA -0.255 3.915 4.170 0.000 0.000 0.242 266 I C 1.800 178.029 176.117 0.187 0.000 1.088 266 I CA 1.293 62.750 61.300 0.260 0.000 1.357 266 I CB -0.183 37.955 38.000 0.229 0.000 1.051 266 I HN 0.051 nan 8.210 nan 0.000 0.409 267 F N -0.280 119.838 119.950 0.281 0.000 2.171 267 F HA -0.257 4.270 4.527 0.000 0.000 0.300 267 F C 2.456 178.481 175.800 0.375 0.000 1.090 267 F CA 1.578 59.760 58.000 0.304 0.000 1.293 267 F CB -0.740 38.396 39.000 0.228 0.000 1.013 267 F HN 0.045 nan 8.300 nan 0.000 0.486 268 Y N 0.761 121.338 120.300 0.460 0.000 2.200 268 Y HA -0.212 4.338 4.550 0.000 0.000 0.290 268 Y C 2.704 178.638 175.900 0.057 0.000 1.137 268 Y CA 1.762 59.946 58.100 0.139 0.000 1.163 268 Y CB -0.389 37.972 38.460 -0.166 0.000 0.988 268 Y HN -0.081 nan 8.280 nan 0.000 0.518 269 R N 0.166 120.758 120.500 0.154 0.000 2.081 269 R HA -0.145 4.195 4.340 0.000 0.000 0.235 269 R C 2.392 178.675 176.300 -0.028 0.000 1.131 269 R CA 1.320 57.437 56.100 0.028 0.000 0.960 269 R CB -0.582 29.790 30.300 0.120 0.000 0.856 269 R HN 0.418 nan 8.270 nan 0.000 0.436 270 A N 1.248 124.097 122.820 0.049 0.000 1.883 270 A HA -0.200 4.120 4.320 0.000 0.000 0.217 270 A C 2.055 179.643 177.584 0.007 0.000 1.186 270 A CA 1.506 53.590 52.037 0.078 0.000 0.624 270 A CB -0.778 18.182 19.000 -0.067 0.000 0.822 270 A HN 0.402 nan 8.150 nan 0.000 0.444 271 L N 0.437 121.641 121.223 -0.032 0.000 2.012 271 L HA -0.161 4.179 4.340 0.000 0.000 0.210 271 L C 2.671 179.426 176.870 -0.191 0.000 1.073 271 L CA 3.144 57.938 54.840 -0.076 0.000 0.748 271 L CB -0.913 41.087 42.059 -0.099 0.000 0.891 271 L HN 0.577 nan 8.230 nan 0.000 0.431 272 T N -4.381 109.959 114.554 -0.356 0.000 3.054 272 T HA -0.021 4.329 4.350 0.000 0.000 0.259 272 T C 1.569 176.091 174.700 -0.297 0.000 1.092 272 T CA 0.740 62.613 62.100 -0.378 0.000 1.121 272 T CB -0.063 68.449 68.868 -0.594 0.000 0.912 272 T HN 0.488 nan 8.240 nan 0.000 0.489 273 Q N -1.011 118.583 119.800 -0.343 0.000 2.391 273 Q HA 0.212 4.552 4.340 0.000 0.000 0.243 273 Q C 0.894 176.566 176.000 -0.547 0.000 0.874 273 Q CA 0.502 55.989 55.803 -0.527 0.000 0.950 273 Q CB 0.402 28.628 28.738 -0.854 0.000 1.103 273 Q HN 0.606 nan 8.270 nan 0.000 0.544 274 Y N 0.078 120.333 120.300 -0.075 0.000 2.526 274 Y HA 0.284 4.834 4.550 0.000 0.000 0.265 274 Y C 1.009 176.880 175.900 -0.049 0.000 1.092 274 Y CA -0.348 57.715 58.100 -0.062 0.000 1.277 274 Y CB 0.664 39.080 38.460 -0.073 0.000 1.228 274 Y HN -0.116 nan 8.280 nan 0.000 0.507 275 L N 1.117 122.392 121.223 0.086 0.000 2.436 275 L HA 0.361 4.701 4.340 0.000 0.000 0.265 275 L C 0.667 177.559 176.870 0.036 0.000 1.168 275 L CA -0.131 54.746 54.840 0.061 0.000 0.815 275 L CB 0.868 42.962 42.059 0.059 0.000 1.109 275 L HN 0.145 nan 8.230 nan 0.000 0.462 276 T N -2.209 112.370 114.554 0.042 0.000 2.864 276 T HA 0.426 4.776 4.350 0.000 0.000 0.289 276 T C -2.315 172.409 174.700 0.040 0.000 1.082 276 T CA -1.813 60.305 62.100 0.030 0.000 1.009 276 T CB 1.888 70.773 68.868 0.028 0.000 1.234 276 T HN 0.211 nan 8.240 nan 0.000 0.526 277 P HA -0.005 nan 4.420 nan 0.000 0.219 277 P C 1.181 178.515 177.300 0.055 0.000 1.146 277 P CA 1.313 64.437 63.100 0.041 0.000 0.808 277 P CB -0.141 31.576 31.700 0.027 0.000 0.779 278 T N -5.843 108.741 114.554 0.049 0.000 3.174 278 T HA 0.260 4.610 4.350 0.000 0.000 0.269 278 T C 0.544 175.282 174.700 0.062 0.000 1.017 278 T CA -0.386 61.745 62.100 0.053 0.000 0.899 278 T CB -0.699 68.191 68.868 0.036 0.000 1.077 278 T HN -0.200 nan 8.240 nan 0.000 0.552 279 S N 3.872 119.617 115.700 0.074 0.000 2.558 279 S HA 0.290 4.760 4.470 0.000 0.000 0.288 279 S C 0.576 175.250 174.600 0.123 0.000 1.318 279 S CA -0.464 57.787 58.200 0.085 0.000 1.056 279 S CB 0.119 63.373 63.200 0.090 0.000 0.853 279 S HN 0.884 nan 8.310 nan 0.000 0.505 280 N N 0.836 119.609 118.700 0.122 0.000 2.592 280 N HA 0.416 5.156 4.740 0.000 0.000 0.292 280 N C 0.353 176.049 175.510 0.310 0.000 1.260 280 N CA -0.927 52.230 53.050 0.178 0.000 0.910 280 N CB -0.210 38.325 38.487 0.081 0.000 1.257 280 N HN 0.268 nan 8.380 nan 0.000 0.569 281 F N -0.416 119.575 119.950 0.068 0.000 2.126 281 F HA -0.117 4.410 4.527 0.000 0.000 0.299 281 F C 2.706 178.477 175.800 -0.049 0.000 1.096 281 F CA 1.226 59.263 58.000 0.061 0.000 1.255 281 F CB -1.260 37.782 39.000 0.070 0.000 0.997 281 F HN 0.620 nan 8.300 nan 0.000 0.479 282 S N -0.552 115.212 115.700 0.106 0.000 2.382 282 S HA -0.224 4.246 4.470 0.000 0.000 0.228 282 S C 1.968 176.521 174.600 -0.077 0.000 1.027 282 S CA 1.409 59.584 58.200 -0.043 0.000 0.991 282 S CB -0.223 62.940 63.200 -0.062 0.000 0.823 282 S HN 0.503 nan 8.310 nan 0.000 0.469 283 Q N -0.070 119.720 119.800 -0.018 0.000 2.119 283 Q HA -0.041 4.299 4.340 0.000 0.000 0.201 283 Q C 2.185 178.136 176.000 -0.083 0.000 0.972 283 Q CA 1.429 57.207 55.803 -0.042 0.000 0.847 283 Q CB -0.305 28.436 28.738 0.005 0.000 0.903 283 Q HN 0.520 nan 8.270 nan 0.000 0.433 284 L N 1.108 122.306 121.223 -0.042 0.000 2.042 284 L HA -0.217 4.123 4.340 0.000 0.000 0.210 284 L C 2.326 178.987 176.870 -0.349 0.000 1.076 284 L CA 1.846 56.637 54.840 -0.083 0.000 0.749 284 L CB -0.445 41.648 42.059 0.057 0.000 0.893 284 L HN 0.078 nan 8.230 nan 0.000 0.432 285 R N -0.395 119.766 120.500 -0.565 0.000 2.091 285 R HA -0.172 4.168 4.340 0.000 0.000 0.238 285 R C 2.121 178.075 176.300 -0.577 0.000 1.136 285 R CA 1.542 57.014 56.100 -1.047 0.000 0.959 285 R CB -0.476 29.253 30.300 -0.951 0.000 0.856 285 R HN 0.502 nan 8.270 nan 0.000 0.437 286 A N 0.732 123.336 122.820 -0.360 0.000 1.933 286 A HA -0.075 4.245 4.320 0.000 0.000 0.218 286 A C 2.364 179.761 177.584 -0.312 0.000 1.175 286 A CA 1.622 53.491 52.037 -0.280 0.000 0.628 286 A CB -0.682 18.194 19.000 -0.206 0.000 0.814 286 A HN 0.573 nan 8.150 nan 0.000 0.444 287 A N -0.146 122.502 122.820 -0.285 0.000 1.898 287 A HA 0.185 4.505 4.320 0.000 0.000 0.216 287 A C 2.490 179.903 177.584 -0.285 0.000 1.181 287 A CA 2.005 53.875 52.037 -0.278 0.000 0.620 287 A CB -0.970 17.973 19.000 -0.096 0.000 0.819 287 A HN 1.040 nan 8.150 nan 0.000 0.442 288 A N -0.775 121.855 122.820 -0.317 0.000 1.969 288 A HA 0.080 4.400 4.320 0.000 0.000 0.218 288 A C 2.196 179.659 177.584 -0.201 0.000 1.169 288 A CA 1.600 53.452 52.037 -0.308 0.000 0.635 288 A CB -0.712 18.064 19.000 -0.372 0.000 0.810 288 A HN 0.341 nan 8.150 nan 0.000 0.445 289 V N -0.248 119.529 119.914 -0.229 0.000 2.358 289 V HA -0.242 3.878 4.120 0.000 0.000 0.246 289 V C 2.729 178.731 176.094 -0.153 0.000 1.047 289 V CA 2.283 64.491 62.300 -0.153 0.000 1.035 289 V CB -0.581 31.143 31.823 -0.166 0.000 0.658 289 V HN 0.708 nan 8.190 nan 0.000 0.452 290 Q N 0.463 120.106 119.800 -0.262 0.000 2.124 290 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 290 Q C 2.279 178.164 176.000 -0.191 0.000 0.977 290 Q CA 2.300 57.910 55.803 -0.321 0.000 0.850 290 Q CB -0.422 27.925 28.738 -0.653 0.000 0.901 290 Q HN 0.623 nan 8.270 nan 0.000 0.429 291 S N 0.220 115.848 115.700 -0.120 0.000 2.356 291 S HA -0.135 4.335 4.470 0.000 0.000 0.223 291 S C 1.974 176.606 174.600 0.053 0.000 1.032 291 S CA 1.080 59.327 58.200 0.078 0.000 1.005 291 S CB -0.704 62.555 63.200 0.099 0.000 0.867 291 S HN 0.606 nan 8.310 nan 0.000 0.449 292 A N 1.368 124.227 122.820 0.064 0.000 1.933 292 A HA -0.104 4.216 4.320 0.000 0.000 0.218 292 A C 2.325 179.996 177.584 0.146 0.000 1.175 292 A CA 1.989 54.145 52.037 0.199 0.000 0.628 292 A CB -1.360 17.756 19.000 0.194 0.000 0.814 292 A HN 0.464 nan 8.150 nan 0.000 0.444 293 T N 0.409 114.993 114.554 0.050 0.000 2.652 293 T HA -0.157 4.193 4.350 0.000 0.000 0.267 293 T C 1.553 176.254 174.700 0.002 0.000 1.039 293 T CA 1.692 63.806 62.100 0.024 0.000 1.153 293 T CB -0.499 68.356 68.868 -0.021 0.000 0.863 293 T HN 0.492 nan 8.240 nan 0.000 0.428 294 D N 1.082 121.477 120.400 -0.009 0.000 2.116 294 D HA -0.065 4.576 4.640 0.000 0.000 0.193 294 D C 2.060 178.296 176.300 -0.107 0.000 0.998 294 D CA 1.045 55.034 54.000 -0.019 0.000 0.836 294 D CB -0.396 40.429 40.800 0.041 0.000 0.951 294 D HN 0.337 nan 8.370 nan 0.000 0.449 295 L N -1.515 119.571 121.223 -0.229 0.000 2.209 295 L HA -0.057 4.283 4.340 0.000 0.000 0.207 295 L C 1.335 177.775 176.870 -0.717 0.000 1.094 295 L CA 0.735 55.229 54.840 -0.576 0.000 0.790 295 L CB -0.007 41.449 42.059 -1.006 0.000 0.932 295 L HN 0.055 nan 8.230 nan 0.000 0.447 296 Y N -0.812 119.504 120.300 0.027 0.000 2.499 296 Y HA 0.496 5.046 4.550 0.000 0.000 0.253 296 Y C 0.945 176.852 175.900 0.013 0.000 1.105 296 Y CA -0.216 57.896 58.100 0.020 0.000 1.240 296 Y CB 0.717 39.190 38.460 0.022 0.000 1.289 296 Y HN 0.026 nan 8.280 nan 0.000 0.534 297 G N 0.421 109.288 108.800 0.112 0.000 2.784 297 G HA2 -0.146 3.814 3.960 0.000 0.000 0.686 297 G HA3 -0.146 3.814 3.960 0.000 0.000 0.686 297 G C 0.631 175.571 174.900 0.067 0.000 1.156 297 G CA -0.211 44.933 45.100 0.072 0.000 0.757 297 G HN 0.358 nan 8.290 nan 0.000 0.642 298 S N -0.564 115.157 115.700 0.035 0.000 2.442 298 S HA -0.077 4.393 4.470 0.000 0.000 0.236 298 S C 2.012 176.626 174.600 0.024 0.000 1.007 298 S CA 2.302 60.515 58.200 0.022 0.000 0.965 298 S CB -0.208 62.995 63.200 0.005 0.000 0.773 298 S HN 2.198 nan 8.310 nan 0.000 0.504 299 T N -0.009 114.562 114.554 0.029 0.000 3.134 299 T HA 0.320 4.670 4.350 0.000 0.000 0.260 299 T C 0.612 175.328 174.700 0.027 0.000 1.027 299 T CA -0.025 62.089 62.100 0.022 0.000 0.913 299 T CB -0.317 68.561 68.868 0.017 0.000 1.046 299 T HN 0.480 nan 8.240 nan 0.000 0.553 300 S N 0.855 116.582 115.700 0.044 0.000 2.584 300 S HA 0.169 4.640 4.470 0.000 0.000 0.270 300 S C 1.276 175.882 174.600 0.011 0.000 1.346 300 S CA -0.474 57.750 58.200 0.041 0.000 1.018 300 S CB 1.326 64.582 63.200 0.093 0.000 0.899 300 S HN 0.256 nan 8.310 nan 0.000 0.542 301 Q N 0.751 120.541 119.800 -0.016 0.000 2.167 301 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 301 Q C 1.595 177.566 176.000 -0.048 0.000 0.970 301 Q CA 1.960 57.742 55.803 -0.033 0.000 0.855 301 Q CB -0.515 28.192 28.738 -0.053 0.000 0.911 301 Q HN 0.864 nan 8.270 nan 0.000 0.438 302 E N -0.741 119.407 120.200 -0.087 0.000 2.058 302 E HA -0.142 4.208 4.350 0.000 0.000 0.194 302 E C 1.965 178.564 176.600 -0.001 0.000 0.997 302 E CA 1.576 57.907 56.400 -0.115 0.000 0.801 302 E CB -0.368 29.129 29.700 -0.339 0.000 0.746 302 E HN 0.194 nan 8.360 nan 0.000 0.450 303 V N 0.912 120.850 119.914 0.039 0.000 2.343 303 V HA -0.291 3.830 4.120 0.000 0.000 0.247 303 V C 2.185 178.298 176.094 0.031 0.000 1.051 303 V CA 1.800 64.129 62.300 0.047 0.000 1.036 303 V CB -0.850 31.001 31.823 0.046 0.000 0.654 303 V HN 0.369 nan 8.190 nan 0.000 0.451 304 A N -0.411 122.420 122.820 0.018 0.000 1.883 304 A HA -0.220 4.100 4.320 0.000 0.000 0.217 304 A C 2.487 180.086 177.584 0.025 0.000 1.186 304 A CA 2.377 54.425 52.037 0.017 0.000 0.624 304 A CB -0.710 18.293 19.000 0.006 0.000 0.822 304 A HN 0.518 nan 8.150 nan 0.000 0.444 305 S N -0.513 115.195 115.700 0.013 0.000 2.383 305 S HA -0.102 4.368 4.470 0.000 0.000 0.227 305 S C 1.876 176.510 174.600 0.057 0.000 1.026 305 S CA 1.265 59.473 58.200 0.014 0.000 0.981 305 S CB -0.428 62.760 63.200 -0.019 0.000 0.818 305 S HN 0.337 nan 8.310 nan 0.000 0.472 306 V N 2.027 121.994 119.914 0.088 0.000 2.332 306 V HA -0.231 3.889 4.120 0.000 0.000 0.248 306 V C 2.290 178.531 176.094 0.246 0.000 1.055 306 V CA 1.706 64.117 62.300 0.185 0.000 1.038 306 V CB -0.566 31.351 31.823 0.157 0.000 0.651 306 V HN 0.421 nan 8.190 nan 0.000 0.450 307 K N -0.599 119.883 120.400 0.136 0.000 2.002 307 K HA -0.202 4.118 4.320 0.000 0.000 0.209 307 K C 2.377 179.060 176.600 0.139 0.000 1.048 307 K CA 1.468 57.829 56.287 0.123 0.000 0.930 307 K CB -0.269 32.265 32.500 0.056 0.000 0.714 307 K HN 0.402 nan 8.250 nan 0.000 0.438 308 Q N 0.122 119.979 119.800 0.094 0.000 2.096 308 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 308 Q C 2.242 178.290 176.000 0.081 0.000 0.982 308 Q CA 1.758 57.607 55.803 0.076 0.000 0.850 308 Q CB -0.387 28.378 28.738 0.044 0.000 0.901 308 Q HN 0.355 nan 8.270 nan 0.000 0.422 309 A N 0.185 123.041 122.820 0.059 0.000 1.877 309 A HA -0.159 4.161 4.320 0.000 0.000 0.216 309 A C 1.948 179.483 177.584 -0.082 0.000 1.186 309 A CA 1.306 53.323 52.037 -0.033 0.000 0.620 309 A CB -0.868 18.070 19.000 -0.103 0.000 0.822 309 A HN 0.282 nan 8.150 nan 0.000 0.443 310 F N 0.490 120.456 119.950 0.027 0.000 2.186 310 F HA -0.131 4.396 4.527 0.000 0.000 0.299 310 F C 2.093 177.899 175.800 0.010 0.000 1.090 310 F CA 1.560 59.564 58.000 0.007 0.000 1.307 310 F CB -0.283 38.707 39.000 -0.017 0.000 1.019 310 F HN 0.191 nan 8.300 nan 0.000 0.489 311 D N 0.168 120.679 120.400 0.185 0.000 2.123 311 D HA -0.172 4.468 4.640 0.000 0.000 0.196 311 D C 2.356 178.736 176.300 0.135 0.000 0.992 311 D CA 1.416 55.493 54.000 0.128 0.000 0.833 311 D CB -0.636 40.227 40.800 0.105 0.000 0.954 311 D HN 0.226 nan 8.370 nan 0.000 0.455 312 A N 0.536 123.445 122.820 0.148 0.000 1.978 312 A HA -0.145 4.175 4.320 0.000 0.000 0.220 312 A C 2.193 179.970 177.584 0.322 0.000 1.170 312 A CA 1.870 54.049 52.037 0.238 0.000 0.636 312 A CB -0.495 18.654 19.000 0.248 0.000 0.810 312 A HN 0.266 nan 8.150 nan 0.000 0.448 313 V N -4.159 115.842 119.914 0.145 0.000 3.596 313 V HA 0.554 4.674 4.120 0.000 0.000 0.289 313 V C 1.209 177.078 176.094 -0.375 0.000 1.336 313 V CA 0.583 62.888 62.300 0.009 0.000 1.137 313 V CB -0.816 31.014 31.823 0.011 0.000 0.966 313 V HN 1.510 nan 8.190 nan 0.000 0.428 314 G N 0.186 108.849 108.800 -0.228 0.000 2.136 314 G HA2 -0.199 3.761 3.960 0.000 0.000 0.242 314 G HA3 -0.199 3.761 3.960 0.000 0.000 0.242 314 G C -0.010 174.825 174.900 -0.108 0.000 0.989 314 G CA 0.081 45.037 45.100 -0.241 0.000 0.682 314 G HN 0.883 nan 8.290 nan 0.000 0.522 315 V N 0.560 120.455 119.914 -0.032 0.000 2.348 315 V HA 0.588 4.708 4.120 0.000 0.000 0.270 315 V C 0.522 176.601 176.094 -0.025 0.000 1.037 315 V CA -0.319 61.941 62.300 -0.067 0.000 0.872 315 V CB 1.360 33.283 31.823 0.168 0.000 1.002 315 V HN 0.298 nan 8.190 nan 0.000 0.464 316 K N 0.000 120.332 120.400 -0.113 0.000 2.780 316 K HA 0.000 4.320 4.320 0.000 0.000 0.191 316 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 316 K CB 0.000 32.472 32.500 -0.046 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543