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 1fju_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 0.000 176.101 176.117 -0.027 0.000 1.063 1 I CA 0.000 61.239 61.300 -0.101 0.000 1.566 1 I CB 0.000 37.767 38.000 -0.388 0.000 1.214 2 T N 3.495 118.030 114.554 -0.032 0.000 2.771 2 T HA 0.805 5.155 4.350 -0.000 0.000 0.291 2 T C 0.110 174.802 174.700 -0.012 0.000 0.954 2 T CA 0.115 62.212 62.100 -0.005 0.000 1.045 2 T CB 1.122 69.988 68.868 -0.003 0.000 0.917 2 T HN 0.937 nan 8.240 nan 0.000 0.484 3 G N 1.864 110.671 108.800 0.011 0.000 2.494 3 G HA2 0.506 4.466 3.960 -0.000 0.000 0.308 3 G HA3 0.506 4.466 3.960 -0.000 0.000 0.308 3 G C -1.191 173.744 174.900 0.059 0.000 1.263 3 G CA -0.657 44.452 45.100 0.016 0.000 0.840 3 G HN 0.557 nan 8.290 nan 0.000 0.479 4 T N 1.322 115.941 114.554 0.108 0.000 2.795 4 T HA 0.593 4.943 4.350 -0.000 0.000 0.282 4 T C 0.255 175.047 174.700 0.152 0.000 0.980 4 T CA -0.089 62.091 62.100 0.133 0.000 1.012 4 T CB 1.291 70.275 68.868 0.193 0.000 0.936 4 T HN 0.488 nan 8.240 nan 0.000 0.457 5 S N 2.506 118.271 115.700 0.109 0.000 2.531 5 S HA 0.508 4.978 4.470 -0.000 0.000 0.279 5 S C 0.484 175.156 174.600 0.120 0.000 1.305 5 S CA -0.403 57.858 58.200 0.101 0.000 1.058 5 S CB 0.897 64.130 63.200 0.055 0.000 0.899 5 S HN 0.802 nan 8.310 nan 0.000 0.493 6 T N 1.564 116.204 114.554 0.143 0.000 2.671 6 T HA 0.595 4.945 4.350 -0.000 0.000 0.300 6 T C -1.754 173.012 174.700 0.109 0.000 1.238 6 T CA -0.505 61.677 62.100 0.136 0.000 1.020 6 T CB 0.996 69.985 68.868 0.201 0.000 1.503 6 T HN 0.296 nan 8.240 nan 0.000 0.497 7 V N 1.556 121.517 119.914 0.078 0.000 2.531 7 V HA 0.782 4.902 4.120 -0.000 0.000 0.301 7 V C 0.724 176.836 176.094 0.031 0.000 1.034 7 V CA -0.345 61.986 62.300 0.051 0.000 0.865 7 V CB 1.212 33.056 31.823 0.035 0.000 0.995 7 V HN 1.091 nan 8.190 nan 0.000 0.424 8 G N 2.146 110.970 108.800 0.041 0.000 2.667 8 G HA2 0.733 4.693 3.960 -0.000 0.000 0.310 8 G HA3 0.733 4.693 3.960 -0.000 0.000 0.310 8 G C -1.375 173.541 174.900 0.027 0.000 1.259 8 G CA -0.773 44.358 45.100 0.052 0.000 1.019 8 G HN 0.729 nan 8.290 nan 0.000 0.496 9 V N -0.685 119.249 119.914 0.034 0.000 2.789 9 V HA 0.954 5.074 4.120 -0.000 0.000 0.311 9 V C 0.188 176.097 176.094 -0.308 0.000 1.073 9 V CA 0.557 62.813 62.300 -0.073 0.000 0.921 9 V CB 1.684 33.521 31.823 0.025 0.000 1.009 9 V HN 1.498 nan 8.190 nan 0.000 0.426 10 G N 4.805 113.323 108.800 -0.471 0.000 2.706 10 G HA2 0.628 4.588 3.960 -0.000 0.000 0.307 10 G HA3 0.628 4.588 3.960 -0.000 0.000 0.307 10 G C -1.683 172.887 174.900 -0.550 0.000 1.307 10 G CA -0.940 43.679 45.100 -0.802 0.000 0.790 10 G HN 0.766 nan 8.290 nan 0.000 0.503 11 R N -0.649 119.627 120.500 -0.373 0.000 2.599 11 R HA 0.584 4.924 4.340 -0.000 0.000 0.295 11 R C 0.470 176.684 176.300 -0.142 0.000 0.963 11 R CA -0.302 55.727 56.100 -0.118 0.000 0.883 11 R CB 1.785 32.150 30.300 0.107 0.000 1.171 11 R HN 0.778 nan 8.270 nan 0.000 0.450 12 G N 0.671 109.378 108.800 -0.156 0.000 2.563 12 G HA2 0.150 4.110 3.960 -0.000 0.000 0.283 12 G HA3 0.150 4.110 3.960 -0.000 0.000 0.283 12 G C 0.938 175.796 174.900 -0.069 0.000 1.309 12 G CA -0.601 44.403 45.100 -0.161 0.000 1.022 12 G HN 0.395 nan 8.290 nan 0.000 0.501 13 V N 0.000 119.882 119.914 -0.054 0.000 2.392 13 V HA -0.138 3.982 4.120 -0.000 0.000 0.249 13 V C 2.566 178.673 176.094 0.021 0.000 1.059 13 V CA 1.391 63.689 62.300 -0.003 0.000 1.051 13 V CB -0.571 31.257 31.823 0.009 0.000 0.658 13 V HN 0.467 nan 8.190 nan 0.000 0.455 14 L N 0.030 121.265 121.223 0.020 0.000 2.599 14 L HA 0.267 4.607 4.340 -0.000 0.000 0.230 14 L C 1.765 178.646 176.870 0.018 0.000 1.141 14 L CA 0.861 55.716 54.840 0.025 0.000 0.877 14 L CB -0.480 41.597 42.059 0.031 0.000 1.009 14 L HN 0.573 nan 8.230 nan 0.000 0.447 15 G N 0.204 109.012 108.800 0.014 0.000 2.194 15 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.236 15 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.236 15 G C 0.022 174.932 174.900 0.017 0.000 0.987 15 G CA 0.168 45.283 45.100 0.026 0.000 0.635 15 G HN 0.514 nan 8.290 nan 0.000 0.520 16 D N 0.599 120.991 120.400 -0.014 0.000 2.302 16 D HA 0.408 5.048 4.640 -0.000 0.000 0.248 16 D C 0.224 176.487 176.300 -0.061 0.000 1.094 16 D CA -0.234 53.746 54.000 -0.035 0.000 0.897 16 D CB 1.125 41.893 40.800 -0.055 0.000 1.200 16 D HN 0.460 nan 8.370 nan 0.000 0.429 17 Q N 1.029 120.808 119.800 -0.035 0.000 2.261 17 Q HA 0.265 4.605 4.340 -0.000 0.000 0.252 17 Q C -0.566 175.355 176.000 -0.131 0.000 0.915 17 Q CA -0.629 55.158 55.803 -0.026 0.000 0.915 17 Q CB 0.746 29.532 28.738 0.080 0.000 1.204 17 Q HN 0.566 nan 8.270 nan 0.000 0.421 18 K N 2.278 122.556 120.400 -0.205 0.000 2.536 18 K HA 0.444 4.764 4.320 -0.000 0.000 0.269 18 K C -1.230 175.257 176.600 -0.189 0.000 0.965 18 K CA -1.008 55.107 56.287 -0.287 0.000 0.860 18 K CB 1.099 33.204 32.500 -0.657 0.000 1.423 18 K HN 0.427 nan 8.250 nan 0.000 0.438 19 N N 1.684 120.332 118.700 -0.088 0.000 2.498 19 N HA 0.483 5.223 4.740 -0.000 0.000 0.287 19 N C -0.246 175.284 175.510 0.033 0.000 1.097 19 N CA -0.439 52.600 53.050 -0.018 0.000 0.973 19 N CB 1.022 39.526 38.487 0.028 0.000 1.153 19 N HN 0.595 nan 8.380 nan 0.000 0.472 20 I N -1.711 118.858 120.570 -0.002 0.000 2.828 20 I HA 0.493 4.663 4.170 -0.000 0.000 0.302 20 I C -0.628 175.508 176.117 0.032 0.000 1.101 20 I CA -1.111 60.210 61.300 0.036 0.000 1.031 20 I CB 2.021 39.986 38.000 -0.058 0.000 1.231 20 I HN 0.160 nan 8.210 nan 0.000 0.427 21 N N 2.674 121.412 118.700 0.063 0.000 2.458 21 N HA 0.472 5.212 4.740 -0.000 0.000 0.270 21 N C -0.437 175.146 175.510 0.122 0.000 1.102 21 N CA -0.101 52.987 53.050 0.064 0.000 0.967 21 N CB 1.244 39.732 38.487 0.002 0.000 1.078 21 N HN 0.816 nan 8.380 nan 0.000 0.471 22 T N -1.398 113.220 114.554 0.108 0.000 2.864 22 T HA 0.567 4.917 4.350 -0.000 0.000 0.289 22 T C -0.444 174.374 174.700 0.198 0.000 1.082 22 T CA -0.806 61.380 62.100 0.144 0.000 1.009 22 T CB 1.784 70.782 68.868 0.218 0.000 1.234 22 T HN 0.154 nan 8.240 nan 0.000 0.526 23 T N 1.406 116.116 114.554 0.260 0.000 2.861 23 T HA 0.528 4.878 4.350 -0.000 0.000 0.287 23 T C -1.925 172.986 174.700 0.353 0.000 1.003 23 T CA -0.477 61.774 62.100 0.252 0.000 0.977 23 T CB 1.051 70.012 68.868 0.156 0.000 0.996 23 T HN 0.643 nan 8.240 nan 0.000 0.448 24 Y N 2.028 122.399 120.300 0.119 0.000 2.331 24 Y HA 0.619 5.169 4.550 -0.000 0.000 0.338 24 Y C -0.100 175.794 175.900 -0.010 0.000 0.992 24 Y CA -0.850 57.209 58.100 -0.067 0.000 1.121 24 Y CB 1.474 39.819 38.460 -0.192 0.000 1.184 24 Y HN 0.567 nan 8.280 nan 0.000 0.469 25 S N 4.778 120.112 115.700 -0.611 0.000 2.548 25 S HA 0.380 4.850 4.470 -0.000 0.000 0.168 25 S C -0.025 174.308 174.600 -0.446 0.000 1.068 25 S CA 0.351 58.241 58.200 -0.517 0.000 1.129 25 S CB -0.486 62.641 63.200 -0.120 0.000 1.435 25 S HN 1.056 nan 8.310 nan 0.000 0.410 26 T N 1.584 115.642 114.554 -0.826 0.000 13.229 26 T HA -0.250 4.100 4.350 -0.000 0.000 0.418 26 T C 0.006 174.424 174.700 -0.469 0.000 1.449 26 T CA 1.828 63.643 62.100 -0.476 0.000 2.373 26 T CB -1.516 67.221 68.868 -0.219 0.000 2.798 26 T HN 0.643 nan 8.240 nan 0.000 0.615 27 Y N -0.082 120.047 120.300 -0.285 0.000 2.519 27 Y HA 0.619 5.169 4.550 -0.000 0.000 0.324 27 Y C 0.017 175.700 175.900 -0.361 0.000 1.214 27 Y CA -1.011 56.905 58.100 -0.306 0.000 1.260 27 Y CB 0.721 38.858 38.460 -0.538 0.000 1.311 27 Y HN 0.268 nan 8.280 nan 0.000 0.505 28 Y N 0.682 121.068 120.300 0.144 0.000 2.326 28 Y HA 0.326 4.875 4.550 -0.000 0.000 0.337 28 Y C -0.951 174.978 175.900 0.049 0.000 1.023 28 Y CA -0.577 57.654 58.100 0.217 0.000 1.143 28 Y CB 0.327 38.944 38.460 0.263 0.000 1.183 28 Y HN 0.381 nan 8.280 nan 0.000 0.485 29 Y N 2.212 122.714 120.300 0.338 0.000 2.457 29 Y HA 0.414 4.964 4.550 -0.000 0.000 0.333 29 Y C -0.164 175.790 175.900 0.090 0.000 1.119 29 Y CA -1.169 57.063 58.100 0.220 0.000 1.143 29 Y CB 1.190 39.718 38.460 0.114 0.000 1.230 29 Y HN 0.379 nan 8.280 nan 0.000 0.469 30 L N 3.466 124.765 121.223 0.128 0.000 2.404 30 L HA 0.217 4.557 4.340 -0.000 0.000 0.277 30 L C -0.363 176.366 176.870 -0.234 0.000 1.184 30 L CA 0.258 54.859 54.840 -0.397 0.000 1.013 30 L CB -0.280 41.352 42.059 -0.712 0.000 1.318 30 L HN 0.556 nan 8.230 nan 0.000 0.435 31 Q N 2.259 122.008 119.800 -0.084 0.000 2.269 31 Q HA 0.190 4.530 4.340 -0.000 0.000 0.263 31 Q C -1.599 174.339 176.000 -0.103 0.000 0.983 31 Q CA -0.718 54.975 55.803 -0.184 0.000 0.777 31 Q CB 2.319 30.918 28.738 -0.231 0.000 1.273 31 Q HN 0.327 nan 8.270 nan 0.000 0.440 32 D N 3.105 123.416 120.400 -0.148 0.000 2.373 32 D HA 0.218 4.858 4.640 -0.000 0.000 0.227 32 D C -0.303 175.859 176.300 -0.231 0.000 1.091 32 D CA -0.217 53.701 54.000 -0.137 0.000 0.840 32 D CB 0.947 41.607 40.800 -0.233 0.000 1.060 32 D HN 0.693 nan 8.370 nan 0.000 0.502 33 N N 1.208 119.819 118.700 -0.148 0.000 2.336 33 N HA -0.041 4.699 4.740 -0.000 0.000 0.189 33 N C 1.278 176.722 175.510 -0.111 0.000 1.113 33 N CA 0.418 53.393 53.050 -0.126 0.000 0.858 33 N CB 0.500 38.952 38.487 -0.058 0.000 0.970 33 N HN 0.467 nan 8.380 nan 0.000 0.471 34 T N -2.082 112.395 114.554 -0.127 0.000 3.081 34 T HA 0.155 4.505 4.350 -0.000 0.000 0.255 34 T C 0.696 175.294 174.700 -0.171 0.000 1.113 34 T CA 0.124 62.158 62.100 -0.110 0.000 1.082 34 T CB 0.155 68.971 68.868 -0.086 0.000 0.939 34 T HN -0.019 nan 8.240 nan 0.000 0.506 35 R N 0.977 121.296 120.500 -0.300 0.000 2.409 35 R HA 0.566 4.906 4.340 -0.000 0.000 0.313 35 R C 1.114 177.112 176.300 -0.504 0.000 0.953 35 R CA -0.099 55.650 56.100 -0.584 0.000 0.849 35 R CB 1.389 31.069 30.300 -1.035 0.000 1.171 35 R HN 0.350 nan 8.270 nan 0.000 0.458 36 G N 2.709 111.368 108.800 -0.236 0.000 2.596 36 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.295 36 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.295 36 G C 0.072 174.953 174.900 -0.032 0.000 1.240 36 G CA 0.399 45.479 45.100 -0.034 0.000 0.985 36 G HN 0.641 nan 8.290 nan 0.000 0.555 37 D N 2.875 123.285 120.400 0.017 0.000 2.324 37 D HA 0.448 5.088 4.640 -0.000 0.000 0.235 37 D C 1.247 177.641 176.300 0.157 0.000 1.095 37 D CA 1.912 55.958 54.000 0.077 0.000 0.871 37 D CB -0.273 40.584 40.800 0.094 0.000 0.906 37 D HN 1.694 nan 8.370 nan 0.000 0.522 38 G N 0.232 109.044 108.800 0.020 0.000 2.539 38 G HA2 -0.106 3.853 3.960 -0.000 0.000 0.686 38 G HA3 -0.106 3.853 3.960 -0.000 0.000 0.686 38 G C -0.974 173.870 174.900 -0.093 0.000 1.258 38 G CA -0.993 44.026 45.100 -0.135 0.000 0.846 38 G HN 0.120 nan 8.290 nan 0.000 0.647 39 I N 0.361 120.741 120.570 -0.317 0.000 2.436 39 I HA 0.606 4.776 4.170 -0.000 0.000 0.289 39 I C -0.737 175.283 176.117 -0.161 0.000 1.010 39 I CA -0.672 60.569 61.300 -0.098 0.000 1.098 39 I CB 1.622 39.484 38.000 -0.230 0.000 1.266 39 I HN 0.337 nan 8.210 nan 0.000 0.434 40 F N 3.223 123.286 119.950 0.188 0.000 2.518 40 F HA 0.477 5.004 4.527 -0.000 0.000 0.323 40 F C 0.133 176.025 175.800 0.155 0.000 1.129 40 F CA -0.600 57.482 58.000 0.138 0.000 0.920 40 F CB 2.252 41.338 39.000 0.144 0.000 1.160 40 F HN 0.204 nan 8.300 nan 0.000 0.440 41 T N 2.888 117.529 114.554 0.145 0.000 2.807 41 T HA 0.564 4.914 4.350 -0.000 0.000 0.279 41 T C -1.240 173.512 174.700 0.087 0.000 0.993 41 T CA -0.643 61.563 62.100 0.178 0.000 0.970 41 T CB 0.781 69.700 68.868 0.084 0.000 0.950 41 T HN 0.248 nan 8.240 nan 0.000 0.441 42 Y N 0.825 121.314 120.300 0.314 0.000 2.549 42 Y HA 0.512 5.061 4.550 -0.000 0.000 0.339 42 Y C 0.134 176.274 175.900 0.401 0.000 1.053 42 Y CA -1.365 56.931 58.100 0.327 0.000 1.105 42 Y CB 1.249 39.832 38.460 0.205 0.000 1.258 42 Y HN 0.473 nan 8.280 nan 0.000 0.478 43 D N 0.780 121.462 120.400 0.469 0.000 2.329 43 D HA 0.428 5.068 4.640 -0.000 0.000 0.232 43 D C 0.113 176.560 176.300 0.244 0.000 1.088 43 D CA -0.184 54.021 54.000 0.342 0.000 0.835 43 D CB 1.640 42.386 40.800 -0.089 0.000 1.078 43 D HN 0.670 nan 8.370 nan 0.000 0.495 44 A N 3.938 126.911 122.820 0.256 0.000 2.251 44 A HA 0.083 4.403 4.320 -0.000 0.000 0.209 44 A C 0.894 178.547 177.584 0.115 0.000 1.187 44 A CA 0.016 52.166 52.037 0.189 0.000 0.823 44 A CB -0.370 18.777 19.000 0.244 0.000 0.846 44 A HN 0.749 nan 8.150 nan 0.000 0.486 45 K N -1.953 118.481 120.400 0.056 0.000 3.077 45 K HA -0.276 4.043 4.320 -0.000 0.000 0.264 45 K C -0.540 176.005 176.600 -0.091 0.000 1.008 45 K CA 0.674 56.892 56.287 -0.115 0.000 0.740 45 K CB -2.173 30.297 32.500 -0.051 0.000 1.273 45 K HN 0.603 nan 8.250 nan 0.000 0.477 46 Y N -3.231 117.156 120.300 0.146 0.000 4.798 46 Y HA -0.367 4.183 4.550 -0.001 0.000 0.237 46 Y C 0.703 176.591 175.900 -0.020 0.000 1.017 46 Y CA 1.284 59.428 58.100 0.072 0.000 2.010 46 Y CB -2.061 36.437 38.460 0.063 0.000 1.582 46 Y HN 0.345 nan 8.280 nan 0.000 0.621 47 R N -0.363 120.184 120.500 0.079 0.000 2.705 47 R HA 0.641 4.981 4.340 -0.000 0.000 0.246 47 R C 1.293 177.506 176.300 -0.145 0.000 1.142 47 R CA 0.168 56.257 56.100 -0.017 0.000 1.114 47 R CB 0.624 30.934 30.300 0.017 0.000 1.256 47 R HN 0.209 nan 8.270 nan 0.000 0.536 48 T N -3.409 111.057 114.554 -0.147 0.000 3.085 48 T HA 0.031 4.381 4.350 -0.000 0.000 0.264 48 T C 0.590 175.343 174.700 0.088 0.000 1.019 48 T CA -0.457 61.548 62.100 -0.158 0.000 0.910 48 T CB -0.103 68.639 68.868 -0.210 0.000 1.059 48 T HN 0.662 nan 8.240 nan 0.000 0.542 49 T N 1.621 116.204 114.554 0.049 0.000 2.907 49 T HA 0.661 5.011 4.350 -0.000 0.000 0.298 49 T C -0.231 174.507 174.700 0.063 0.000 1.017 49 T CA -0.725 61.404 62.100 0.049 0.000 1.118 49 T CB 0.965 69.846 68.868 0.021 0.000 0.948 49 T HN 0.284 nan 8.240 nan 0.000 0.531 50 L N 3.649 124.884 121.223 0.020 0.000 2.370 50 L HA 0.461 4.801 4.340 -0.000 0.000 0.266 50 L C -1.237 175.567 176.870 -0.109 0.000 1.002 50 L CA -2.179 52.639 54.840 -0.037 0.000 0.818 50 L CB 2.519 44.536 42.059 -0.070 0.000 1.325 50 L HN 0.562 nan 8.230 nan 0.000 0.418 51 P HA 0.219 nan 4.420 nan 0.000 0.257 51 P C 0.517 177.760 177.300 -0.094 0.000 1.241 51 P CA 0.498 63.425 63.100 -0.289 0.000 0.816 51 P CB 0.991 32.182 31.700 -0.848 0.000 1.150 52 G N 0.155 108.950 108.800 -0.007 0.000 2.482 52 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.214 52 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.214 52 G C -0.799 174.229 174.900 0.214 0.000 1.271 52 G CA -0.355 44.811 45.100 0.110 0.000 0.944 52 G HN 0.238 nan 8.290 nan 0.000 0.568 53 S N -0.157 115.689 115.700 0.244 0.000 2.475 53 S HA 0.587 5.057 4.470 -0.000 0.000 0.298 53 S C 0.199 174.965 174.600 0.277 0.000 1.119 53 S CA -0.394 57.945 58.200 0.231 0.000 1.085 53 S CB 1.601 64.834 63.200 0.055 0.000 1.028 53 S HN 1.152 nan 8.310 nan 0.000 0.489 54 L N 4.497 125.831 121.223 0.185 0.000 2.540 54 L HA 0.103 4.442 4.340 -0.000 0.000 0.276 54 L C -0.075 176.889 176.870 0.157 0.000 1.212 54 L CA 0.180 54.962 54.840 -0.096 0.000 0.893 54 L CB 0.091 42.095 42.059 -0.093 0.000 1.138 54 L HN 0.734 nan 8.230 nan 0.000 0.491 55 W N 7.017 128.314 121.300 -0.005 0.000 2.381 55 W HA 0.444 5.104 4.660 0.001 0.000 0.321 55 W C -0.606 175.955 176.519 0.071 0.000 1.407 55 W CA -0.303 57.075 57.345 0.056 0.000 1.274 55 W CB 0.660 30.125 29.460 0.007 0.000 1.310 55 W HN 0.747 nan 8.180 nan 0.000 0.551 56 A N 5.074 127.815 122.820 -0.132 0.000 2.350 56 A HA 0.517 4.837 4.320 -0.000 0.000 0.324 56 A C -1.528 175.969 177.584 -0.145 0.000 1.118 56 A CA -0.570 51.259 52.037 -0.346 0.000 0.783 56 A CB 1.709 20.250 19.000 -0.764 0.000 1.236 56 A HN 0.611 nan 8.150 nan 0.000 0.457 57 D N 0.548 120.986 120.400 0.063 0.000 2.857 57 D HA 0.587 5.227 4.640 -0.000 0.000 0.227 57 D C 0.623 177.102 176.300 0.298 0.000 1.192 57 D CA 0.174 54.265 54.000 0.151 0.000 0.857 57 D CB 1.949 42.800 40.800 0.083 0.000 1.645 57 D HN 0.491 nan 8.370 nan 0.000 0.482 58 A N 2.657 125.623 122.820 0.243 0.000 1.970 58 A HA 0.019 4.338 4.320 -0.000 0.000 0.216 58 A C 1.080 178.800 177.584 0.228 0.000 1.170 58 A CA 1.567 53.752 52.037 0.246 0.000 0.645 58 A CB -0.112 18.974 19.000 0.144 0.000 0.816 58 A HN 0.674 nan 8.150 nan 0.000 0.447 59 D N -3.951 116.482 120.400 0.056 0.000 2.540 59 D HA 0.090 4.730 4.640 -0.000 0.000 0.229 59 D C 0.226 176.280 176.300 -0.410 0.000 1.250 59 D CA -0.038 53.921 54.000 -0.068 0.000 0.817 59 D CB -0.739 40.025 40.800 -0.062 0.000 1.060 59 D HN 0.081 nan 8.370 nan 0.000 0.508 60 N N 0.493 118.860 118.700 -0.553 0.000 2.776 60 N HA -0.183 4.557 4.740 -0.000 0.000 0.250 60 N C -1.197 174.079 175.510 -0.389 0.000 1.112 60 N CA 0.747 53.431 53.050 -0.609 0.000 0.733 60 N CB -0.948 36.871 38.487 -1.114 0.000 1.097 60 N HN 0.547 nan 8.380 nan 0.000 0.558 61 Q N -0.258 119.212 119.800 -0.549 0.000 2.309 61 Q HA 0.327 4.667 4.340 -0.000 0.000 0.270 61 Q C -0.777 174.882 176.000 -0.570 0.000 1.023 61 Q CA -0.385 55.227 55.803 -0.319 0.000 0.758 61 Q CB 0.770 29.517 28.738 0.014 0.000 1.247 61 Q HN 0.228 nan 8.270 nan 0.000 0.455 62 F N 2.002 121.727 119.950 -0.376 0.000 2.434 62 F HA 0.318 4.845 4.527 -0.000 0.000 0.316 62 F C 0.149 175.716 175.800 -0.390 0.000 1.222 62 F CA -0.329 57.501 58.000 -0.284 0.000 1.207 62 F CB 0.212 39.019 39.000 -0.322 0.000 1.466 62 F HN 0.522 nan 8.300 nan 0.000 0.545 63 F N 0.572 120.570 119.950 0.080 0.000 2.653 63 F HA 0.422 4.949 4.527 -0.000 0.000 0.304 63 F C 1.366 177.214 175.800 0.080 0.000 1.092 63 F CA -0.532 57.506 58.000 0.063 0.000 1.279 63 F CB -0.241 38.774 39.000 0.024 0.000 1.044 63 F HN 0.180 nan 8.300 nan 0.000 0.564 64 A N 0.203 123.165 122.820 0.237 0.000 2.351 64 A HA 0.377 4.697 4.320 -0.000 0.000 0.257 64 A C 1.525 179.251 177.584 0.238 0.000 1.087 64 A CA 0.350 52.523 52.037 0.228 0.000 0.798 64 A CB 0.275 19.418 19.000 0.238 0.000 1.033 64 A HN 0.326 nan 8.150 nan 0.000 0.488 65 S N 0.768 116.603 115.700 0.225 0.000 2.423 65 S HA -0.218 4.251 4.470 -0.000 0.000 0.231 65 S C 1.623 176.404 174.600 0.301 0.000 1.014 65 S CA 1.619 59.950 58.200 0.218 0.000 0.965 65 S CB -0.684 62.627 63.200 0.185 0.000 0.785 65 S HN 0.815 nan 8.310 nan 0.000 0.495 66 Y N 2.839 123.283 120.300 0.239 0.000 2.333 66 Y HA -0.072 4.478 4.550 -0.000 0.000 0.290 66 Y C 1.386 177.590 175.900 0.507 0.000 1.144 66 Y CA 1.538 59.851 58.100 0.355 0.000 1.228 66 Y CB -0.346 38.258 38.460 0.239 0.000 0.985 66 Y HN 0.234 nan 8.280 nan 0.000 0.542 67 D N -0.265 120.394 120.400 0.432 0.000 2.234 67 D HA -0.078 4.561 4.640 -0.000 0.000 0.205 67 D C 2.286 178.522 176.300 -0.105 0.000 0.962 67 D CA 0.996 55.136 54.000 0.232 0.000 0.855 67 D CB -0.484 40.484 40.800 0.279 0.000 0.951 67 D HN 0.440 nan 8.370 nan 0.000 0.500 68 A N 2.121 124.928 122.820 -0.022 0.000 1.869 68 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 68 A C -0.195 177.259 177.584 -0.218 0.000 1.203 68 A CA 1.782 53.759 52.037 -0.101 0.000 0.638 68 A CB -1.670 17.322 19.000 -0.013 0.000 0.831 68 A HN 0.204 nan 8.150 nan 0.000 0.450 69 P HA -0.076 nan 4.420 nan 0.000 0.218 69 P C 1.577 178.614 177.300 -0.437 0.000 1.149 69 P CA 1.865 64.768 63.100 -0.329 0.000 0.817 69 P CB -0.168 31.293 31.700 -0.398 0.000 0.785 70 A N -0.476 121.988 122.820 -0.595 0.000 1.897 70 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 70 A C 2.352 179.579 177.584 -0.596 0.000 1.181 70 A CA 1.496 53.088 52.037 -0.741 0.000 0.620 70 A CB -1.642 16.403 19.000 -1.592 0.000 0.821 70 A HN 0.006 nan 8.150 nan 0.000 0.443 71 V N 0.864 120.432 119.914 -0.576 0.000 2.252 71 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 71 V C 2.227 178.104 176.094 -0.362 0.000 1.056 71 V CA 2.515 64.527 62.300 -0.480 0.000 1.022 71 V CB -0.802 30.773 31.823 -0.413 0.000 0.641 71 V HN 0.508 nan 8.190 nan 0.000 0.445 72 D N -0.092 120.087 120.400 -0.368 0.000 2.144 72 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 72 D C 2.210 178.341 176.300 -0.282 0.000 0.978 72 D CA 1.506 55.256 54.000 -0.418 0.000 0.833 72 D CB -0.346 40.298 40.800 -0.260 0.000 0.961 72 D HN 0.435 nan 8.370 nan 0.000 0.470 73 A N 0.334 122.986 122.820 -0.280 0.000 1.908 73 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 73 A C 2.066 179.631 177.584 -0.032 0.000 1.181 73 A CA 1.945 53.848 52.037 -0.223 0.000 0.627 73 A CB -0.867 17.961 19.000 -0.286 0.000 0.818 73 A HN 0.288 nan 8.150 nan 0.000 0.445 74 H N -2.447 116.514 119.070 -0.183 0.000 2.326 74 H HA -0.157 4.399 4.556 -0.000 0.000 0.301 74 H C 1.857 177.121 175.328 -0.107 0.000 1.081 74 H CA 2.189 58.150 56.048 -0.144 0.000 1.334 74 H CB -0.410 29.194 29.762 -0.264 0.000 1.385 74 H HN 0.567 nan 8.280 nan 0.000 0.504 75 Y N -0.559 119.582 120.300 -0.265 0.000 2.200 75 Y HA -0.252 4.297 4.550 -0.000 0.000 0.290 75 Y C 1.535 177.325 175.900 -0.182 0.000 1.137 75 Y CA 1.597 59.512 58.100 -0.309 0.000 1.163 75 Y CB -0.314 37.875 38.460 -0.452 0.000 0.988 75 Y HN 0.231 nan 8.280 nan 0.000 0.518 76 Y N -0.621 119.719 120.300 0.066 0.000 2.457 76 Y HA 0.063 4.613 4.550 -0.000 0.000 0.292 76 Y C 2.432 178.337 175.900 0.009 0.000 1.125 76 Y CA 0.346 58.468 58.100 0.036 0.000 1.254 76 Y CB -1.095 37.411 38.460 0.076 0.000 1.012 76 Y HN 0.236 nan 8.280 nan 0.000 0.555 77 A N 0.000 122.902 122.820 0.137 0.000 1.930 77 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 77 A C 2.617 180.234 177.584 0.055 0.000 1.175 77 A CA 1.558 53.672 52.037 0.128 0.000 0.627 77 A CB -1.282 17.787 19.000 0.115 0.000 0.815 77 A HN 0.428 nan 8.150 nan 0.000 0.443 78 G N -0.405 108.327 108.800 -0.114 0.000 2.421 78 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.216 78 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.216 78 G C 1.492 176.380 174.900 -0.020 0.000 1.171 78 G CA 1.258 46.269 45.100 -0.149 0.000 0.775 78 G HN 0.306 nan 8.290 nan 0.000 0.543 79 V N 1.059 120.935 119.914 -0.064 0.000 2.407 79 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 79 V C 3.146 179.349 176.094 0.181 0.000 1.055 79 V CA 2.303 64.652 62.300 0.082 0.000 1.049 79 V CB -0.915 30.982 31.823 0.124 0.000 0.662 79 V HN 0.386 nan 8.190 nan 0.000 0.455 80 T N -0.792 113.866 114.554 0.173 0.000 2.746 80 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 80 T C 1.759 176.618 174.700 0.264 0.000 1.039 80 T CA 2.041 64.255 62.100 0.190 0.000 1.142 80 T CB -0.395 68.605 68.868 0.220 0.000 0.866 80 T HN 0.597 nan 8.240 nan 0.000 0.444 81 Y N 2.382 122.763 120.300 0.136 0.000 2.181 81 Y HA -0.185 4.364 4.550 -0.000 0.000 0.288 81 Y C 1.930 177.871 175.900 0.068 0.000 1.146 81 Y CA 1.476 59.647 58.100 0.118 0.000 1.164 81 Y CB -0.413 38.075 38.460 0.047 0.000 0.982 81 Y HN 0.123 nan 8.280 nan 0.000 0.515 82 D N -0.844 119.700 120.400 0.240 0.000 2.117 82 D HA -0.226 4.414 4.640 -0.000 0.000 0.197 82 D C 1.910 178.134 176.300 -0.127 0.000 0.987 82 D CA 1.650 55.721 54.000 0.118 0.000 0.829 82 D CB -0.875 40.060 40.800 0.225 0.000 0.961 82 D HN 0.523 nan 8.370 nan 0.000 0.460 83 Y N 0.498 120.571 120.300 -0.380 0.000 2.097 83 Y HA -0.325 4.224 4.550 -0.000 0.000 0.282 83 Y C 2.063 177.623 175.900 -0.565 0.000 1.152 83 Y CA 1.617 59.203 58.100 -0.857 0.000 1.136 83 Y CB -0.704 37.265 38.460 -0.818 0.000 0.975 83 Y HN -0.045 nan 8.280 nan 0.000 0.498 84 Y N 0.755 120.862 120.300 -0.323 0.000 2.274 84 Y HA -0.179 4.371 4.550 -0.000 0.000 0.290 84 Y C 2.650 178.267 175.900 -0.472 0.000 1.145 84 Y CA 1.954 59.814 58.100 -0.400 0.000 1.203 84 Y CB -0.497 37.829 38.460 -0.224 0.000 0.984 84 Y HN 0.187 nan 8.280 nan 0.000 0.533 85 K N 0.029 120.221 120.400 -0.346 0.000 2.007 85 K HA -0.145 4.174 4.320 -0.000 0.000 0.206 85 K C 1.665 178.092 176.600 -0.289 0.000 1.047 85 K CA 1.600 57.685 56.287 -0.337 0.000 0.937 85 K CB -0.079 32.185 32.500 -0.393 0.000 0.718 85 K HN 0.164 nan 8.250 nan 0.000 0.438 86 N N 0.319 118.841 118.700 -0.297 0.000 2.216 86 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 86 N C 1.785 177.088 175.510 -0.345 0.000 1.017 86 N CA 1.085 53.994 53.050 -0.236 0.000 0.861 86 N CB 0.031 38.451 38.487 -0.112 0.000 0.986 86 N HN 0.050 nan 8.380 nan 0.000 0.428 87 V N 0.247 119.791 119.914 -0.617 0.000 2.426 87 V HA -0.048 4.072 4.120 -0.000 0.000 0.242 87 V C 1.262 176.836 176.094 -0.866 0.000 1.036 87 V CA 1.161 62.976 62.300 -0.808 0.000 1.044 87 V CB -0.275 30.779 31.823 -1.282 0.000 0.688 87 V HN 0.355 nan 8.190 nan 0.000 0.462 88 H N -0.776 117.944 119.070 -0.583 0.000 2.755 88 H HA 0.296 4.851 4.556 -0.000 0.000 0.273 88 H C 0.811 175.893 175.328 -0.409 0.000 1.055 88 H CA -0.041 55.640 56.048 -0.612 0.000 1.191 88 H CB -0.063 29.018 29.762 -1.134 0.000 1.536 88 H HN 0.484 nan 8.280 nan 0.000 0.529 89 N N 1.371 119.928 118.700 -0.239 0.000 2.740 89 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 89 N C -0.166 175.269 175.510 -0.124 0.000 1.062 89 N CA 0.090 53.045 53.050 -0.157 0.000 0.704 89 N CB -0.262 38.161 38.487 -0.107 0.000 0.968 89 N HN 0.341 nan 8.380 nan 0.000 0.547 90 R N 1.195 121.606 120.500 -0.149 0.000 2.437 90 R HA 0.381 4.720 4.340 -0.000 0.000 0.310 90 R C -0.461 175.709 176.300 -0.217 0.000 0.955 90 R CA -0.574 55.453 56.100 -0.122 0.000 0.851 90 R CB 0.819 31.081 30.300 -0.063 0.000 1.161 90 R HN 0.147 nan 8.270 nan 0.000 0.446 91 L N 4.339 125.443 121.223 -0.197 0.000 2.282 91 L HA 0.195 4.535 4.340 -0.000 0.000 0.287 91 L C 0.526 177.263 176.870 -0.222 0.000 1.075 91 L CA 0.158 54.864 54.840 -0.222 0.000 0.839 91 L CB 0.916 42.918 42.059 -0.096 0.000 1.219 91 L HN 0.980 nan 8.230 nan 0.000 0.434 92 S N 2.124 117.650 115.700 -0.290 0.000 3.513 92 S HA -0.301 4.169 4.470 -0.000 0.000 0.636 92 S C 0.778 175.195 174.600 -0.304 0.000 2.452 92 S CA 1.203 59.303 58.200 -0.166 0.000 2.644 92 S CB -0.408 62.711 63.200 -0.136 0.000 0.331 92 S HN 0.707 nan 8.310 nan 0.000 1.787 93 Y N 0.955 121.111 120.300 -0.240 0.000 2.475 93 Y HA 0.253 4.803 4.550 -0.000 0.000 0.289 93 Y C 1.806 177.431 175.900 -0.457 0.000 1.121 93 Y CA 1.158 59.032 58.100 -0.376 0.000 1.257 93 Y CB -0.578 37.656 38.460 -0.376 0.000 1.026 93 Y HN 0.595 nan 8.280 nan 0.000 0.555 94 D N -0.432 119.503 120.400 -0.774 0.000 2.339 94 D HA 0.145 4.785 4.640 -0.000 0.000 0.217 94 D C 1.824 177.913 176.300 -0.351 0.000 1.050 94 D CA 0.554 54.105 54.000 -0.749 0.000 0.856 94 D CB -0.124 40.084 40.800 -0.986 0.000 0.922 94 D HN 0.516 nan 8.370 nan 0.000 0.518 95 G N 0.972 109.594 108.800 -0.297 0.000 2.179 95 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 95 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 95 G C 0.555 175.364 174.900 -0.151 0.000 0.977 95 G CA 0.325 45.319 45.100 -0.177 0.000 0.641 95 G HN 0.527 nan 8.290 nan 0.000 0.533 96 N N 0.464 119.052 118.700 -0.186 0.000 2.466 96 N HA 0.163 4.903 4.740 -0.000 0.000 0.272 96 N C 0.481 175.922 175.510 -0.114 0.000 1.455 96 N CA 0.322 53.300 53.050 -0.120 0.000 0.875 96 N CB -0.614 37.815 38.487 -0.097 0.000 1.372 96 N HN 0.438 nan 8.380 nan 0.000 0.492 97 N N -0.472 118.154 118.700 -0.122 0.000 2.776 97 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 97 N C -0.526 174.927 175.510 -0.095 0.000 1.111 97 N CA 0.393 53.419 53.050 -0.039 0.000 0.711 97 N CB -0.818 37.683 38.487 0.024 0.000 1.065 97 N HN 0.407 nan 8.380 nan 0.000 0.556 98 A N 0.377 123.030 122.820 -0.278 0.000 2.561 98 A HA 0.451 4.771 4.320 -0.000 0.000 0.234 98 A C 1.026 178.553 177.584 -0.096 0.000 1.055 98 A CA 0.626 52.496 52.037 -0.278 0.000 0.756 98 A CB 0.255 18.852 19.000 -0.672 0.000 0.986 98 A HN 0.532 nan 8.150 nan 0.000 0.505 99 A N 2.097 124.970 122.820 0.089 0.000 2.498 99 A HA 0.478 4.798 4.320 -0.000 0.000 0.239 99 A C 0.114 177.927 177.584 0.383 0.000 1.068 99 A CA 0.037 52.232 52.037 0.264 0.000 0.766 99 A CB -0.189 18.989 19.000 0.296 0.000 1.003 99 A HN 0.731 nan 8.150 nan 0.000 0.497 100 I N 2.618 123.443 120.570 0.424 0.000 2.339 100 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 100 I C 0.398 176.801 176.117 0.478 0.000 0.994 100 I CA -0.078 61.515 61.300 0.489 0.000 1.191 100 I CB 1.207 39.438 38.000 0.385 0.000 1.343 100 I HN 0.679 nan 8.210 nan 0.000 0.458 101 R N 4.213 124.981 120.500 0.447 0.000 2.562 101 R HA 0.713 5.053 4.340 -0.000 0.000 0.298 101 R C -1.069 175.448 176.300 0.363 0.000 0.961 101 R CA -0.660 55.714 56.100 0.457 0.000 0.881 101 R CB 2.351 32.844 30.300 0.322 0.000 1.159 101 R HN 0.528 nan 8.270 nan 0.000 0.450 102 S N 0.416 116.371 115.700 0.426 0.000 2.549 102 S HA 0.493 4.963 4.470 -0.000 0.000 0.280 102 S C -1.031 173.794 174.600 0.375 0.000 1.109 102 S CA -0.771 57.634 58.200 0.342 0.000 0.905 102 S CB 2.255 65.713 63.200 0.430 0.000 1.081 102 S HN 0.474 nan 8.310 nan 0.000 0.477 103 S N 1.500 117.345 115.700 0.241 0.000 2.500 103 S HA 0.768 5.238 4.470 -0.000 0.000 0.301 103 S C -0.148 174.608 174.600 0.260 0.000 1.092 103 S CA -0.764 57.593 58.200 0.262 0.000 1.030 103 S CB 1.476 64.751 63.200 0.125 0.000 1.031 103 S HN 0.705 nan 8.310 nan 0.000 0.483 104 V N -0.123 119.944 119.914 0.255 0.000 3.166 104 V HA 0.676 4.796 4.120 -0.000 0.000 0.317 104 V C -0.085 176.105 176.094 0.161 0.000 1.136 104 V CA -0.835 61.546 62.300 0.134 0.000 1.035 104 V CB 0.778 32.527 31.823 -0.123 0.000 1.110 104 V HN 0.985 nan 8.190 nan 0.000 0.450 105 H N -1.469 117.715 119.070 0.190 0.000 2.826 105 H HA -0.203 4.353 4.556 0.000 0.000 0.306 105 H C -0.584 174.893 175.328 0.249 0.000 1.235 105 H CA 1.152 57.302 56.048 0.170 0.000 1.150 105 H CB -1.755 27.954 29.762 -0.087 0.000 1.409 105 H HN 0.933 nan 8.280 nan 0.000 0.420 106 Y N 1.147 121.580 120.300 0.222 0.000 2.359 106 Y HA 0.356 4.906 4.550 0.000 0.000 0.334 106 Y C 1.142 177.126 175.900 0.140 0.000 1.058 106 Y CA 1.048 59.221 58.100 0.122 0.000 1.244 106 Y CB 0.691 39.153 38.460 0.004 0.000 1.187 106 Y HN 0.512 nan 8.280 nan 0.000 0.510 107 S N 3.534 118.996 115.700 -0.396 0.000 3.307 107 S HA -0.266 4.204 4.470 -0.000 0.000 0.634 107 S C -0.912 173.734 174.600 0.076 0.000 2.711 107 S CA 0.901 58.925 58.200 -0.294 0.000 2.940 107 S CB -0.674 62.182 63.200 -0.573 0.000 0.331 107 S HN 0.881 nan 8.310 nan 0.000 1.766 108 Q N 0.103 119.940 119.800 0.062 0.000 2.321 108 Q HA 0.508 4.848 4.340 -0.000 0.000 0.270 108 Q C 0.518 176.589 176.000 0.118 0.000 1.032 108 Q CA -0.014 55.825 55.803 0.059 0.000 0.784 108 Q CB 1.588 30.304 28.738 -0.036 0.000 1.264 108 Q HN 1.735 nan 8.270 nan 0.000 0.448 109 G N 2.005 110.887 108.800 0.136 0.000 2.283 109 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.280 109 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.280 109 G C -0.657 174.371 174.900 0.213 0.000 1.029 109 G CA 0.371 45.559 45.100 0.147 0.000 0.840 109 G HN 0.602 nan 8.290 nan 0.000 0.505 110 Y N 1.017 121.398 120.300 0.136 0.000 2.404 110 Y HA 0.467 5.017 4.550 -0.000 0.000 0.344 110 Y C 0.597 176.580 175.900 0.138 0.000 0.995 110 Y CA -1.349 56.845 58.100 0.156 0.000 1.201 110 Y CB 0.672 39.268 38.460 0.226 0.000 1.151 110 Y HN 0.116 nan 8.280 nan 0.000 0.517 111 N N 5.923 124.410 118.700 -0.355 0.000 3.052 111 N HA 0.070 4.810 4.740 -0.000 0.000 0.302 111 N C -0.872 174.279 175.510 -0.598 0.000 1.332 111 N CA 0.154 53.046 53.050 -0.264 0.000 1.129 111 N CB -0.519 38.031 38.487 0.105 0.000 1.436 111 N HN 0.618 nan 8.380 nan 0.000 0.536 112 N N -0.223 118.099 118.700 -0.631 0.000 3.227 112 N HA 0.585 5.325 4.740 -0.000 0.000 0.241 112 N C -1.864 173.641 175.510 -0.008 0.000 1.480 112 N CA -0.390 52.419 53.050 -0.402 0.000 0.886 112 N CB 1.763 40.027 38.487 -0.372 0.000 1.406 112 N HN 0.080 nan 8.380 nan 0.000 0.514 113 A N 0.346 123.211 122.820 0.073 0.000 2.572 113 A HA 0.845 5.165 4.320 -0.000 0.000 0.295 113 A C -1.777 175.894 177.584 0.145 0.000 1.072 113 A CA -0.524 51.520 52.037 0.012 0.000 0.691 113 A CB 0.911 19.885 19.000 -0.043 0.000 1.291 113 A HN 0.649 nan 8.150 nan 0.000 0.404 114 F N -1.900 117.968 119.950 -0.137 0.000 2.744 114 F HA 0.655 5.181 4.527 -0.001 0.000 0.311 114 F C -1.238 174.548 175.800 -0.023 0.000 1.144 114 F CA -1.322 56.667 58.000 -0.018 0.000 0.938 114 F CB 0.989 39.962 39.000 -0.044 0.000 1.292 114 F HN 0.814 nan 8.300 nan 0.000 0.444 115 W N 5.162 126.524 121.300 0.103 0.000 2.335 115 W HA 0.308 4.968 4.660 0.000 0.000 0.307 115 W C -0.503 176.068 176.519 0.087 0.000 1.117 115 W CA -0.556 56.800 57.345 0.018 0.000 1.228 115 W CB 1.626 31.136 29.460 0.084 0.000 1.240 115 W HN 0.847 nan 8.180 nan 0.000 0.468 116 N N 4.260 122.602 118.700 -0.596 0.000 2.276 116 N HA 0.125 4.865 4.740 -0.000 0.000 0.212 116 N C 1.103 176.214 175.510 -0.664 0.000 1.127 116 N CA 0.496 53.316 53.050 -0.383 0.000 0.834 116 N CB 0.242 38.639 38.487 -0.149 0.000 1.014 116 N HN 0.790 nan 8.380 nan 0.000 0.491 117 G N -1.033 107.038 108.800 -1.214 0.000 2.258 117 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.233 117 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.233 117 G C 0.832 175.363 174.900 -0.615 0.000 1.006 117 G CA 0.405 45.170 45.100 -0.557 0.000 0.620 117 G HN 0.445 nan 8.290 nan 0.000 0.511 118 S N -0.066 115.047 115.700 -0.978 0.000 2.691 118 S HA 0.399 4.869 4.470 -0.000 0.000 0.258 118 S C 0.255 174.423 174.600 -0.721 0.000 1.078 118 S CA 0.948 58.804 58.200 -0.573 0.000 1.000 118 S CB 0.993 64.018 63.200 -0.291 0.000 0.942 118 S HN 1.081 nan 8.310 nan 0.000 0.521 119 E N -0.158 119.444 120.200 -0.998 0.000 2.439 119 E HA 0.573 4.923 4.350 -0.000 0.000 0.279 119 E C -1.384 174.990 176.600 -0.377 0.000 1.077 119 E CA -0.919 55.212 56.400 -0.449 0.000 0.849 119 E CB 0.731 30.295 29.700 -0.227 0.000 1.408 119 E HN -0.037 nan 8.360 nan 0.000 0.457 120 M N 1.231 120.812 119.600 -0.033 0.000 2.314 120 M HA 0.438 4.918 4.480 -0.000 0.000 0.342 120 M C -1.347 174.687 176.300 -0.443 0.000 1.171 120 M CA -0.401 54.809 55.300 -0.150 0.000 1.098 120 M CB 1.827 34.428 32.600 0.002 0.000 1.559 120 M HN 0.453 nan 8.290 nan 0.000 0.459 121 V N 3.961 123.354 119.914 -0.868 0.000 2.638 121 V HA 0.487 4.607 4.120 -0.000 0.000 0.306 121 V C -1.611 173.927 176.094 -0.926 0.000 1.052 121 V CA -0.804 60.929 62.300 -0.945 0.000 0.885 121 V CB 1.786 32.610 31.823 -1.665 0.000 0.999 121 V HN 0.673 nan 8.190 nan 0.000 0.424 122 Y N 1.692 121.869 120.300 -0.205 0.000 2.391 122 Y HA 0.725 5.275 4.550 -0.000 0.000 0.341 122 Y C 0.778 176.763 175.900 0.140 0.000 0.965 122 Y CA -0.440 57.642 58.100 -0.030 0.000 1.067 122 Y CB 2.276 40.727 38.460 -0.016 0.000 1.199 122 Y HN 0.776 nan 8.280 nan 0.000 0.450 123 G N 0.910 109.965 108.800 0.426 0.000 2.562 123 G HA2 0.144 4.104 3.960 -0.000 0.000 0.275 123 G HA3 0.144 4.104 3.960 -0.000 0.000 0.275 123 G C 0.042 175.130 174.900 0.313 0.000 1.196 123 G CA -0.469 44.941 45.100 0.517 0.000 0.908 123 G HN 0.678 nan 8.290 nan 0.000 0.524 124 D N -0.319 120.269 120.400 0.314 0.000 2.339 124 D HA 0.238 4.878 4.640 -0.000 0.000 0.217 124 D C 1.576 178.005 176.300 0.215 0.000 1.050 124 D CA 1.208 55.359 54.000 0.251 0.000 0.856 124 D CB 0.281 41.283 40.800 0.336 0.000 0.922 124 D HN 0.893 nan 8.370 nan 0.000 0.518 125 G N 2.120 111.043 108.800 0.205 0.000 2.814 125 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.677 125 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.677 125 G C 0.152 175.164 174.900 0.187 0.000 1.429 125 G CA 0.017 45.244 45.100 0.211 0.000 0.868 125 G HN 0.184 nan 8.290 nan 0.000 0.553 126 D N -0.862 119.640 120.400 0.170 0.000 2.349 126 D HA 0.405 5.045 4.640 -0.000 0.000 0.214 126 D C 1.859 178.213 176.300 0.089 0.000 1.063 126 D CA 1.188 55.257 54.000 0.114 0.000 0.847 126 D CB 0.048 40.900 40.800 0.086 0.000 0.933 126 D HN 2.174 nan 8.370 nan 0.000 0.513 127 G N -0.274 108.587 108.800 0.102 0.000 2.195 127 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.246 127 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.246 127 G C 0.976 175.892 174.900 0.027 0.000 0.984 127 G CA 0.410 45.553 45.100 0.071 0.000 0.633 127 G HN 0.392 nan 8.290 nan 0.000 0.525 128 Q N -1.341 118.463 119.800 0.008 0.000 2.620 128 Q HA 0.102 4.442 4.340 -0.000 0.000 0.232 128 Q C 2.483 178.400 176.000 -0.139 0.000 0.836 128 Q CA 1.053 56.824 55.803 -0.054 0.000 0.938 128 Q CB 0.314 29.028 28.738 -0.039 0.000 1.242 128 Q HN 0.436 nan 8.270 nan 0.000 0.624 129 T N 0.286 114.767 114.554 -0.123 0.000 2.851 129 T HA 0.083 4.433 4.350 -0.000 0.000 0.262 129 T C 0.025 174.458 174.700 -0.446 0.000 1.043 129 T CA 1.023 62.944 62.100 -0.298 0.000 1.140 129 T CB 0.091 68.906 68.868 -0.087 0.000 0.872 129 T HN -0.055 nan 8.240 nan 0.000 0.446 130 F N -0.142 119.799 119.950 -0.014 0.000 2.626 130 F HA 0.573 5.100 4.527 -0.000 0.000 0.311 130 F C -0.305 175.519 175.800 0.041 0.000 1.088 130 F CA -1.871 56.154 58.000 0.042 0.000 0.949 130 F CB 1.526 40.577 39.000 0.084 0.000 1.322 130 F HN -0.055 nan 8.300 nan 0.000 0.461 131 I N -0.750 119.993 120.570 0.287 0.000 3.076 131 I HA 0.679 4.849 4.170 -0.000 0.000 0.313 131 I C -2.704 173.530 176.117 0.196 0.000 1.053 131 I CA -2.941 58.475 61.300 0.193 0.000 1.048 131 I CB 1.344 39.421 38.000 0.129 0.000 1.264 131 I HN 0.221 nan 8.210 nan 0.000 0.498 132 P HA -0.004 nan 4.420 nan 0.000 0.260 132 P C 0.259 177.605 177.300 0.077 0.000 1.172 132 P CA 0.325 63.483 63.100 0.097 0.000 0.760 132 P CB 0.358 32.082 31.700 0.041 0.000 0.773 133 L N 3.183 124.455 121.223 0.081 0.000 2.376 133 L HA -0.138 4.202 4.340 -0.000 0.000 0.219 133 L C 2.084 178.993 176.870 0.064 0.000 1.133 133 L CA 1.686 56.578 54.840 0.086 0.000 0.816 133 L CB -0.878 41.223 42.059 0.070 0.000 0.933 133 L HN 0.362 nan 8.230 nan 0.000 0.449 134 S N -1.431 114.179 115.700 -0.150 0.000 2.603 134 S HA -0.008 4.462 4.470 -0.000 0.000 0.229 134 S C 1.946 176.524 174.600 -0.038 0.000 0.972 134 S CA 0.486 58.453 58.200 -0.388 0.000 0.935 134 S CB -0.608 62.103 63.200 -0.814 0.000 0.769 134 S HN 0.387 nan 8.310 nan 0.000 0.536 135 G N 1.087 109.905 108.800 0.029 0.000 2.744 135 G HA2 0.347 4.306 3.960 -0.000 0.000 0.211 135 G HA3 0.347 4.306 3.960 -0.000 0.000 0.211 135 G C 0.531 175.508 174.900 0.128 0.000 1.143 135 G CA 0.117 45.294 45.100 0.128 0.000 0.788 135 G HN 0.664 nan 8.290 nan 0.000 0.534 136 G N 0.022 108.853 108.800 0.051 0.000 2.377 136 G HA2 0.421 4.381 3.960 -0.000 0.000 0.316 136 G HA3 0.421 4.381 3.960 -0.000 0.000 0.316 136 G C 0.704 175.488 174.900 -0.193 0.000 1.115 136 G CA -0.669 44.405 45.100 -0.043 0.000 0.952 136 G HN 0.141 nan 8.290 nan 0.000 0.441 137 I N 1.931 122.212 120.570 -0.482 0.000 2.394 137 I HA -0.139 4.031 4.170 -0.000 0.000 0.251 137 I C 2.164 178.128 176.117 -0.255 0.000 1.136 137 I CA 1.633 62.534 61.300 -0.666 0.000 1.425 137 I CB 0.179 37.618 38.000 -0.935 0.000 1.079 137 I HN 0.591 nan 8.210 nan 0.000 0.425 138 D N 0.358 120.656 120.400 -0.170 0.000 2.178 138 D HA -0.165 4.475 4.640 -0.000 0.000 0.202 138 D C 2.078 178.393 176.300 0.025 0.000 0.974 138 D CA 1.124 55.080 54.000 -0.074 0.000 0.841 138 D CB -0.930 39.825 40.800 -0.076 0.000 0.953 138 D HN 0.279 nan 8.370 nan 0.000 0.478 139 V N 0.624 120.555 119.914 0.028 0.000 2.307 139 V HA -0.206 3.913 4.120 -0.000 0.000 0.245 139 V C 2.813 179.029 176.094 0.203 0.000 1.045 139 V CA 1.229 63.586 62.300 0.095 0.000 1.024 139 V CB -0.364 31.515 31.823 0.094 0.000 0.651 139 V HN 0.128 nan 8.190 nan 0.000 0.449 140 V N 0.360 120.391 119.914 0.195 0.000 2.287 140 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 140 V C 2.685 178.915 176.094 0.227 0.000 1.053 140 V CA 2.268 64.743 62.300 0.291 0.000 1.027 140 V CB -1.099 30.870 31.823 0.244 0.000 0.646 140 V HN 0.572 nan 8.190 nan 0.000 0.447 141 A N -0.935 121.968 122.820 0.139 0.000 1.969 141 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 141 A C 2.060 179.729 177.584 0.141 0.000 1.169 141 A CA 1.997 54.105 52.037 0.119 0.000 0.635 141 A CB -0.833 18.175 19.000 0.014 0.000 0.810 141 A HN 0.803 nan 8.150 nan 0.000 0.445 142 H N -0.113 118.987 119.070 0.050 0.000 2.321 142 H HA -0.117 4.439 4.556 -0.000 0.000 0.300 142 H C 1.950 177.267 175.328 -0.019 0.000 1.087 142 H CA 1.898 57.955 56.048 0.014 0.000 1.319 142 H CB 0.119 29.907 29.762 0.043 0.000 1.379 142 H HN 0.410 nan 8.280 nan 0.000 0.501 143 E N 0.638 121.032 120.200 0.323 0.000 2.072 143 E HA -0.131 4.218 4.350 -0.000 0.000 0.191 143 E C 2.536 179.209 176.600 0.122 0.000 0.985 143 E CA 0.723 57.325 56.400 0.337 0.000 0.801 143 E CB -0.261 29.628 29.700 0.315 0.000 0.750 143 E HN 0.553 nan 8.360 nan 0.000 0.452 144 L N 0.990 122.259 121.223 0.077 0.000 2.275 144 L HA -0.101 4.239 4.340 -0.000 0.000 0.215 144 L C 2.257 178.992 176.870 -0.224 0.000 1.119 144 L CA 0.968 55.755 54.840 -0.089 0.000 0.790 144 L CB -0.293 41.813 42.059 0.078 0.000 0.919 144 L HN 0.119 nan 8.230 nan 0.000 0.443 145 T N -2.269 112.217 114.554 -0.114 0.000 2.995 145 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 145 T C 1.713 176.264 174.700 -0.248 0.000 1.091 145 T CA 0.615 62.631 62.100 -0.139 0.000 1.128 145 T CB -0.199 68.654 68.868 -0.025 0.000 0.891 145 T HN 0.332 nan 8.240 nan 0.000 0.492 146 H N 1.083 120.033 119.070 -0.200 0.000 2.421 146 H HA 0.121 4.677 4.556 -0.000 0.000 0.298 146 H C 2.521 177.597 175.328 -0.420 0.000 1.087 146 H CA 1.204 57.161 56.048 -0.151 0.000 1.330 146 H CB -0.433 29.374 29.762 0.074 0.000 1.388 146 H HN 0.403 nan 8.280 nan 0.000 0.526 147 A N 0.481 122.760 122.820 -0.902 0.000 1.898 147 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 147 A C 2.830 180.221 177.584 -0.321 0.000 1.181 147 A CA 1.456 52.773 52.037 -1.199 0.000 0.620 147 A CB -0.777 16.866 19.000 -2.261 0.000 0.819 147 A HN 0.212 nan 8.150 nan 0.000 0.442 148 V N -0.242 119.492 119.914 -0.300 0.000 2.295 148 V HA -0.242 3.877 4.120 -0.000 0.000 0.246 148 V C 2.740 178.785 176.094 -0.082 0.000 1.049 148 V CA 2.519 64.702 62.300 -0.196 0.000 1.024 148 V CB -1.324 30.251 31.823 -0.414 0.000 0.648 148 V HN 0.596 nan 8.190 nan 0.000 0.447 149 T N -0.499 114.005 114.554 -0.083 0.000 2.746 149 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 149 T C 1.669 176.375 174.700 0.011 0.000 1.039 149 T CA 1.676 63.757 62.100 -0.031 0.000 1.142 149 T CB -0.420 68.449 68.868 0.002 0.000 0.866 149 T HN 0.458 nan 8.240 nan 0.000 0.444 150 D N 0.266 120.702 120.400 0.060 0.000 2.149 150 D HA -0.077 4.563 4.640 -0.000 0.000 0.198 150 D C 1.470 177.736 176.300 -0.057 0.000 0.990 150 D CA 1.186 55.219 54.000 0.056 0.000 0.839 150 D CB -0.292 40.590 40.800 0.137 0.000 0.948 150 D HN 0.492 nan 8.370 nan 0.000 0.460 151 Y N -0.006 120.313 120.300 0.031 0.000 2.546 151 Y HA 0.012 4.562 4.550 -0.000 0.000 0.287 151 Y C 2.044 177.928 175.900 -0.026 0.000 1.158 151 Y CA 0.801 58.919 58.100 0.030 0.000 1.307 151 Y CB 0.209 38.701 38.460 0.054 0.000 1.036 151 Y HN 0.053 nan 8.280 nan 0.000 0.532 152 T N -4.679 109.905 114.554 0.049 0.000 2.995 152 T HA 0.341 4.691 4.350 -0.000 0.000 0.170 152 T C 2.136 176.807 174.700 -0.048 0.000 0.844 152 T CA 0.342 62.424 62.100 -0.031 0.000 1.137 152 T CB -0.780 68.019 68.868 -0.116 0.000 2.193 152 T HN -0.088 nan 8.240 nan 0.000 0.384 153 A N 1.201 123.983 122.820 -0.064 0.000 1.940 153 A HA 0.377 4.697 4.320 -0.000 0.000 0.219 153 A C 2.178 179.739 177.584 -0.038 0.000 1.176 153 A CA 1.942 53.950 52.037 -0.049 0.000 0.631 153 A CB -1.730 17.245 19.000 -0.041 0.000 0.814 153 A HN 2.084 nan 8.150 nan 0.000 0.446 154 G N -1.472 107.306 108.800 -0.037 0.000 2.198 154 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.257 154 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.257 154 G C -0.012 174.856 174.900 -0.053 0.000 1.042 154 G CA 0.172 45.252 45.100 -0.034 0.000 0.791 154 G HN 0.536 nan 8.290 nan 0.000 0.502 155 L N 0.560 121.729 121.223 -0.090 0.000 2.584 155 L HA 0.238 4.578 4.340 -0.000 0.000 0.272 155 L C 1.668 178.414 176.870 -0.207 0.000 1.195 155 L CA -0.168 54.600 54.840 -0.120 0.000 0.920 155 L CB 0.197 42.184 42.059 -0.120 0.000 1.173 155 L HN 0.444 nan 8.230 nan 0.000 0.489 156 I N 0.349 120.859 120.570 -0.100 0.000 2.696 156 I HA 0.007 4.177 4.170 -0.000 0.000 0.284 156 I C -0.172 175.886 176.117 -0.097 0.000 1.129 156 I CA -0.041 61.230 61.300 -0.048 0.000 1.410 156 I CB 0.136 38.150 38.000 0.023 0.000 1.399 156 I HN 0.303 nan 8.210 nan 0.000 0.579 157 Y N 4.464 124.778 120.300 0.023 0.000 2.971 157 Y HA 0.215 4.766 4.550 0.000 0.000 0.384 157 Y C 0.445 176.359 175.900 0.024 0.000 1.166 157 Y CA 0.021 58.132 58.100 0.018 0.000 1.973 157 Y CB -0.692 37.764 38.460 -0.006 0.000 2.082 157 Y HN 0.667 nan 8.280 nan 0.000 0.420 158 Q N -0.945 118.916 119.800 0.102 0.000 2.527 158 Q HA 0.363 4.703 4.340 -0.000 0.000 0.280 158 Q C -0.676 175.358 176.000 0.057 0.000 0.977 158 Q CA -1.090 54.766 55.803 0.089 0.000 0.837 158 Q CB 1.450 30.237 28.738 0.082 0.000 1.454 158 Q HN 0.246 nan 8.270 nan 0.000 0.387 159 N N 0.908 119.641 118.700 0.055 0.000 1.527 159 N HA -0.277 4.462 4.740 -0.000 0.000 0.109 159 N C 0.502 176.017 175.510 0.008 0.000 0.829 159 N CA 1.461 54.521 53.050 0.016 0.000 0.846 159 N CB -0.732 37.750 38.487 -0.009 0.000 0.864 159 N HN 0.898 nan 8.380 nan 0.000 0.691 160 E N 0.246 120.406 120.200 -0.066 0.000 2.118 160 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 160 E C 1.689 178.366 176.600 0.129 0.000 0.992 160 E CA 1.760 58.102 56.400 -0.096 0.000 0.804 160 E CB -0.166 29.350 29.700 -0.307 0.000 0.741 160 E HN 0.489 nan 8.360 nan 0.000 0.458 161 S N 0.334 116.078 115.700 0.074 0.000 2.402 161 S HA -0.088 4.381 4.470 -0.000 0.000 0.229 161 S C 2.064 176.695 174.600 0.051 0.000 1.021 161 S CA 0.880 59.127 58.200 0.078 0.000 0.974 161 S CB -0.261 62.951 63.200 0.021 0.000 0.800 161 S HN 0.434 nan 8.310 nan 0.000 0.484 162 G N 1.357 110.180 108.800 0.040 0.000 2.421 162 G HA2 0.078 4.038 3.960 -0.000 0.000 0.217 162 G HA3 0.078 4.038 3.960 -0.000 0.000 0.217 162 G C 1.510 176.460 174.900 0.083 0.000 1.143 162 G CA 0.672 45.780 45.100 0.012 0.000 0.784 162 G HN 0.578 nan 8.290 nan 0.000 0.541 163 A N 0.885 123.810 122.820 0.175 0.000 1.898 163 A HA 0.086 4.405 4.320 -0.000 0.000 0.216 163 A C 2.358 180.095 177.584 0.256 0.000 1.181 163 A CA 1.125 53.318 52.037 0.261 0.000 0.620 163 A CB -0.336 18.935 19.000 0.452 0.000 0.819 163 A HN 0.351 nan 8.150 nan 0.000 0.442 164 I N 0.177 120.927 120.570 0.300 0.000 2.163 164 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 164 I C 2.517 178.712 176.117 0.130 0.000 1.085 164 I CA 1.535 62.954 61.300 0.199 0.000 1.347 164 I CB -0.464 37.658 38.000 0.204 0.000 1.044 164 I HN 0.400 nan 8.210 nan 0.000 0.408 165 N N 0.862 119.608 118.700 0.077 0.000 2.069 165 N HA -0.227 4.513 4.740 -0.000 0.000 0.191 165 N C 1.778 177.358 175.510 0.117 0.000 1.031 165 N CA 1.628 54.699 53.050 0.035 0.000 0.852 165 N CB -0.080 38.309 38.487 -0.163 0.000 1.018 165 N HN 0.263 nan 8.380 nan 0.000 0.423 166 E N 0.589 120.882 120.200 0.155 0.000 2.072 166 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 166 E C 1.889 178.567 176.600 0.129 0.000 0.985 166 E CA 0.958 57.476 56.400 0.197 0.000 0.801 166 E CB -0.525 29.258 29.700 0.140 0.000 0.750 166 E HN 0.456 nan 8.360 nan 0.000 0.452 167 A N 1.565 124.453 122.820 0.113 0.000 1.902 167 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 167 A C 2.209 179.810 177.584 0.028 0.000 1.181 167 A CA 1.081 53.162 52.037 0.073 0.000 0.623 167 A CB -0.486 18.543 19.000 0.050 0.000 0.818 167 A HN 0.143 nan 8.150 nan 0.000 0.443 168 I N 0.122 120.733 120.570 0.068 0.000 2.163 168 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 168 I C 2.619 178.786 176.117 0.082 0.000 1.085 168 I CA 1.840 63.218 61.300 0.131 0.000 1.347 168 I CB -1.490 36.636 38.000 0.210 0.000 1.044 168 I HN 0.238 nan 8.210 nan 0.000 0.408 169 S N 0.463 116.079 115.700 -0.141 0.000 2.368 169 S HA -0.177 4.292 4.470 -0.000 0.000 0.225 169 S C 1.597 176.097 174.600 -0.168 0.000 1.030 169 S CA 1.340 59.270 58.200 -0.449 0.000 0.999 169 S CB -0.180 62.155 63.200 -1.441 0.000 0.844 169 S HN 0.421 nan 8.310 nan 0.000 0.459 170 D N 1.244 121.674 120.400 0.049 0.000 2.117 170 D HA -0.008 4.632 4.640 -0.000 0.000 0.198 170 D C 1.839 178.152 176.300 0.021 0.000 0.982 170 D CA 0.771 54.875 54.000 0.174 0.000 0.828 170 D CB -0.320 40.581 40.800 0.168 0.000 0.967 170 D HN 0.348 nan 8.370 nan 0.000 0.464 171 I N -0.059 120.459 120.570 -0.087 0.000 2.142 171 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 171 I C 2.067 177.966 176.117 -0.363 0.000 1.078 171 I CA 0.935 62.073 61.300 -0.269 0.000 1.343 171 I CB -0.245 37.444 38.000 -0.518 0.000 1.046 171 I HN -0.091 nan 8.210 nan 0.000 0.405 172 F N 0.954 120.874 119.950 -0.050 0.000 2.234 172 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 172 F C 2.479 178.175 175.800 -0.173 0.000 1.087 172 F CA 1.269 59.218 58.000 -0.085 0.000 1.340 172 F CB -1.230 37.799 39.000 0.049 0.000 1.031 172 F HN 0.013 nan 8.300 nan 0.000 0.500 173 G N -1.154 107.663 108.800 0.029 0.000 2.422 173 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.218 173 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.218 173 G C 1.780 176.617 174.900 -0.105 0.000 1.146 173 G CA 1.430 46.525 45.100 -0.009 0.000 0.769 173 G HN 0.282 nan 8.290 nan 0.000 0.547 174 T N 1.281 115.763 114.554 -0.120 0.000 2.777 174 T HA 0.010 4.360 4.350 -0.000 0.000 0.266 174 T C 2.431 177.037 174.700 -0.157 0.000 1.040 174 T CA 0.698 62.689 62.100 -0.181 0.000 1.141 174 T CB -0.185 68.547 68.868 -0.227 0.000 0.868 174 T HN 0.142 nan 8.240 nan 0.000 0.444 175 L N 0.763 121.861 121.223 -0.209 0.000 2.083 175 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 175 L C 2.595 179.301 176.870 -0.272 0.000 1.083 175 L CA 0.862 55.593 54.840 -0.182 0.000 0.752 175 L CB -0.677 41.281 42.059 -0.169 0.000 0.899 175 L HN 0.161 nan 8.230 nan 0.000 0.433 176 V N -0.117 119.517 119.914 -0.467 0.000 2.427 176 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 176 V C 2.466 178.484 176.094 -0.128 0.000 1.051 176 V CA 1.873 63.907 62.300 -0.443 0.000 1.048 176 V CB -0.402 31.178 31.823 -0.405 0.000 0.666 176 V HN 0.501 nan 8.190 nan 0.000 0.456 177 E N -0.374 119.724 120.200 -0.169 0.000 2.110 177 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 177 E C 2.052 178.516 176.600 -0.227 0.000 0.988 177 E CA 1.492 57.764 56.400 -0.213 0.000 0.804 177 E CB -0.143 29.378 29.700 -0.298 0.000 0.745 177 E HN 0.592 nan 8.360 nan 0.000 0.458 178 F N -0.568 119.279 119.950 -0.172 0.000 2.206 178 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 178 F C 2.167 177.954 175.800 -0.022 0.000 1.090 178 F CA 1.211 59.137 58.000 -0.123 0.000 1.323 178 F CB -0.462 38.444 39.000 -0.157 0.000 1.028 178 F HN 0.158 nan 8.300 nan 0.000 0.492 179 Y N 0.577 120.920 120.300 0.073 0.000 2.224 179 Y HA -0.169 4.381 4.550 -0.000 0.000 0.289 179 Y C 2.198 178.124 175.900 0.043 0.000 1.146 179 Y CA 1.297 59.442 58.100 0.075 0.000 1.182 179 Y CB -0.553 37.964 38.460 0.094 0.000 0.983 179 Y HN -0.034 nan 8.280 nan 0.000 0.524 180 A N -0.110 122.710 122.820 0.000 0.000 2.169 180 A HA 0.002 4.322 4.320 -0.000 0.000 0.212 180 A C 1.089 178.625 177.584 -0.081 0.000 1.153 180 A CA 0.765 52.757 52.037 -0.076 0.000 0.756 180 A CB -0.677 18.356 19.000 0.054 0.000 0.813 180 A HN 0.648 nan 8.150 nan 0.000 0.471 181 N N -0.861 117.790 118.700 -0.082 0.000 2.740 181 N HA -0.150 4.590 4.740 -0.000 0.000 0.248 181 N C -0.451 175.002 175.510 -0.096 0.000 1.062 181 N CA 0.854 53.852 53.050 -0.086 0.000 0.704 181 N CB -1.475 36.979 38.487 -0.055 0.000 0.968 181 N HN 0.484 nan 8.380 nan 0.000 0.547 182 K N 1.456 121.781 120.400 -0.125 0.000 2.222 182 K HA 0.118 4.438 4.320 -0.000 0.000 0.243 182 K C -0.139 176.370 176.600 -0.151 0.000 1.160 182 K CA -0.406 55.820 56.287 -0.102 0.000 1.090 182 K CB -0.257 32.186 32.500 -0.095 0.000 1.694 182 K HN 0.315 nan 8.250 nan 0.000 0.361 183 N N 2.398 121.017 118.700 -0.134 0.000 2.650 183 N HA -0.140 4.600 4.740 -0.000 0.000 0.272 183 N C -2.559 172.801 175.510 -0.251 0.000 1.058 183 N CA 0.438 53.402 53.050 -0.143 0.000 0.765 183 N CB -0.553 37.876 38.487 -0.097 0.000 0.902 183 N HN 0.393 nan 8.380 nan 0.000 0.551 184 P HA 0.268 nan 4.420 nan 0.000 0.277 184 P C -0.161 176.730 177.300 -0.682 0.000 1.240 184 P CA 0.194 62.810 63.100 -0.806 0.000 0.798 184 P CB 0.947 31.663 31.700 -1.641 0.000 0.979 185 D N -0.535 119.476 120.400 -0.648 0.000 2.838 185 D HA 0.249 4.889 4.640 -0.000 0.000 0.334 185 D C -1.089 175.078 176.300 -0.222 0.000 1.315 185 D CA -0.591 53.264 54.000 -0.242 0.000 0.917 185 D CB -0.124 40.642 40.800 -0.057 0.000 1.435 185 D HN 0.231 nan 8.370 nan 0.000 0.517 186 W N 0.158 121.527 121.300 0.116 0.000 3.067 186 W HA 0.355 5.014 4.660 -0.000 0.000 0.417 186 W C -0.045 176.496 176.519 0.036 0.000 1.029 186 W CA -0.388 57.032 57.345 0.125 0.000 1.992 186 W CB 0.519 30.078 29.460 0.164 0.000 1.122 186 W HN 0.049 nan 8.180 nan 0.000 0.681 187 E N 0.565 120.844 120.200 0.131 0.000 2.232 187 E HA 0.410 4.760 4.350 -0.000 0.000 0.264 187 E C -0.241 176.382 176.600 0.039 0.000 0.973 187 E CA -0.765 55.695 56.400 0.100 0.000 0.849 187 E CB 2.289 32.040 29.700 0.086 0.000 1.198 187 E HN -0.214 nan 8.360 nan 0.000 0.407 188 I N 0.351 120.929 120.570 0.014 0.000 2.406 188 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 188 I C 1.045 177.127 176.117 -0.058 0.000 0.999 188 I CA -0.207 61.081 61.300 -0.020 0.000 1.124 188 I CB 0.682 38.675 38.000 -0.011 0.000 1.289 188 I HN 0.792 nan 8.210 nan 0.000 0.441 189 G N 5.233 114.017 108.800 -0.028 0.000 2.143 189 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 189 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 189 G C 0.903 175.833 174.900 0.050 0.000 0.991 189 G CA 0.505 45.617 45.100 0.019 0.000 0.689 189 G HN 0.761 nan 8.290 nan 0.000 0.522 190 E N 0.619 120.833 120.200 0.023 0.000 2.274 190 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 190 E C 1.235 177.874 176.600 0.065 0.000 0.996 190 E CA 1.409 57.842 56.400 0.055 0.000 0.840 190 E CB -0.271 29.450 29.700 0.036 0.000 0.772 190 E HN 0.403 nan 8.360 nan 0.000 0.491 191 D N 1.056 121.484 120.400 0.047 0.000 2.277 191 D HA -0.062 4.578 4.640 -0.000 0.000 0.208 191 D C 1.813 178.167 176.300 0.089 0.000 0.962 191 D CA 1.492 55.520 54.000 0.047 0.000 0.865 191 D CB 0.496 41.307 40.800 0.018 0.000 0.939 191 D HN 0.335 nan 8.370 nan 0.000 0.510 192 V N -2.836 117.170 119.914 0.154 0.000 3.477 192 V HA 0.239 4.358 4.120 -0.000 0.000 0.297 192 V C 0.117 176.381 176.094 0.284 0.000 1.433 192 V CA -0.717 61.717 62.300 0.224 0.000 1.052 192 V CB -0.779 31.215 31.823 0.285 0.000 0.895 192 V HN -0.132 nan 8.190 nan 0.000 0.438 193 Y N 3.664 123.956 120.300 -0.013 0.000 2.316 193 Y HA 0.458 5.008 4.550 -0.000 0.000 0.331 193 Y C 1.262 177.023 175.900 -0.232 0.000 1.083 193 Y CA 0.212 58.132 58.100 -0.301 0.000 1.206 193 Y CB 0.682 38.965 38.460 -0.295 0.000 1.195 193 Y HN 0.609 nan 8.280 nan 0.000 0.497 194 T N 5.668 119.725 114.554 -0.829 0.000 2.528 194 T HA -0.134 4.216 4.350 -0.000 0.000 0.498 194 T C -1.788 172.749 174.700 -0.272 0.000 0.801 194 T CA 0.064 61.808 62.100 -0.593 0.000 2.620 194 T CB -0.955 67.444 68.868 -0.782 0.000 1.643 194 T HN 0.683 nan 8.240 nan 0.000 0.454 195 P HA -0.061 nan 4.420 nan 0.000 0.218 195 P C 1.650 178.909 177.300 -0.068 0.000 1.146 195 P CA 1.584 64.642 63.100 -0.071 0.000 0.813 195 P CB -0.464 31.219 31.700 -0.027 0.000 0.778 196 G N -0.924 107.822 108.800 -0.090 0.000 2.985 196 G HA2 0.176 4.135 3.960 -0.000 0.000 0.209 196 G HA3 0.176 4.135 3.960 -0.000 0.000 0.209 196 G C 0.584 175.441 174.900 -0.070 0.000 1.165 196 G CA -0.078 44.980 45.100 -0.070 0.000 0.776 196 G HN 0.255 nan 8.290 nan 0.000 0.541 197 I N 1.017 121.534 120.570 -0.087 0.000 2.418 197 I HA 0.264 4.434 4.170 -0.000 0.000 0.287 197 I C -0.298 175.800 176.117 -0.033 0.000 1.008 197 I CA -0.502 60.761 61.300 -0.062 0.000 1.104 197 I CB 2.189 40.137 38.000 -0.087 0.000 1.264 197 I HN -0.150 nan 8.210 nan 0.000 0.438 198 S N 3.187 118.881 115.700 -0.010 0.000 2.652 198 S HA 0.561 5.031 4.470 -0.000 0.000 0.270 198 S C 1.057 175.672 174.600 0.026 0.000 1.243 198 S CA 0.386 58.589 58.200 0.005 0.000 0.999 198 S CB 1.462 64.666 63.200 0.005 0.000 0.973 198 S HN 1.082 nan 8.310 nan 0.000 0.544 199 G N 1.173 109.996 108.800 0.040 0.000 2.205 199 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.261 199 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.261 199 G C -0.132 174.833 174.900 0.108 0.000 0.980 199 G CA 0.485 45.622 45.100 0.060 0.000 0.632 199 G HN 0.805 nan 8.290 nan 0.000 0.533 200 D N 0.072 120.551 120.400 0.132 0.000 2.588 200 D HA 0.810 5.450 4.640 -0.000 0.000 0.268 200 D C 0.475 176.890 176.300 0.192 0.000 1.176 200 D CA 0.171 54.309 54.000 0.229 0.000 1.080 200 D CB 1.198 42.143 40.800 0.241 0.000 1.186 200 D HN 1.150 nan 8.370 nan 0.000 0.619 201 S N -2.184 113.558 115.700 0.070 0.000 2.656 201 S HA 0.230 4.699 4.470 -0.000 0.000 0.265 201 S C 0.177 174.317 174.600 -0.767 0.000 1.132 201 S CA -0.768 57.334 58.200 -0.162 0.000 0.819 201 S CB 0.596 63.772 63.200 -0.040 0.000 1.119 201 S HN 0.250 nan 8.310 nan 0.000 0.476 202 L N 0.728 121.465 121.223 -0.810 0.000 2.072 202 L HA 0.404 4.744 4.340 -0.000 0.000 0.205 202 L C 1.043 177.539 176.870 -0.624 0.000 1.079 202 L CA 1.719 56.022 54.840 -0.895 0.000 0.752 202 L CB -0.676 41.063 42.059 -0.532 0.000 0.906 202 L HN 0.719 nan 8.230 nan 0.000 0.436 203 R N -2.441 117.869 120.500 -0.317 0.000 2.764 203 R HA 0.472 4.812 4.340 -0.000 0.000 0.270 203 R C -1.130 175.266 176.300 0.160 0.000 1.014 203 R CA -0.527 55.563 56.100 -0.016 0.000 0.904 203 R CB 1.878 32.203 30.300 0.040 0.000 1.236 203 R HN -0.111 nan 8.270 nan 0.000 0.466 204 S N 0.977 116.835 115.700 0.262 0.000 2.532 204 S HA 0.329 4.799 4.470 -0.000 0.000 0.299 204 S C 0.569 175.215 174.600 0.077 0.000 1.105 204 S CA -0.642 57.660 58.200 0.171 0.000 1.018 204 S CB 1.242 64.507 63.200 0.108 0.000 1.021 204 S HN 0.663 nan 8.310 nan 0.000 0.483 205 M N 3.022 122.672 119.600 0.083 0.000 2.388 205 M HA 0.009 4.489 4.480 -0.000 0.000 0.265 205 M C 2.159 178.329 176.300 -0.216 0.000 1.088 205 M CA 0.948 56.276 55.300 0.048 0.000 1.134 205 M CB -0.287 32.469 32.600 0.260 0.000 1.384 205 M HN 0.789 nan 8.290 nan 0.000 0.447 206 S N -0.926 114.523 115.700 -0.418 0.000 2.436 206 S HA -0.049 4.421 4.470 -0.000 0.000 0.228 206 S C 0.556 174.760 174.600 -0.660 0.000 1.014 206 S CA 0.719 58.226 58.200 -1.155 0.000 0.950 206 S CB 0.018 62.590 63.200 -1.047 0.000 0.784 206 S HN 0.394 nan 8.310 nan 0.000 0.504 207 D N 0.886 121.084 120.400 -0.336 0.000 2.527 207 D HA 0.391 5.031 4.640 -0.000 0.000 0.242 207 D C -2.594 173.631 176.300 -0.124 0.000 1.285 207 D CA -1.892 51.980 54.000 -0.214 0.000 0.886 207 D CB 1.408 42.088 40.800 -0.200 0.000 1.402 207 D HN -0.083 nan 8.370 nan 0.000 0.528 208 P HA -0.053 nan 4.420 nan 0.000 0.219 208 P C 1.171 178.490 177.300 0.031 0.000 1.146 208 P CA 0.954 64.071 63.100 0.029 0.000 0.808 208 P CB 0.305 32.043 31.700 0.065 0.000 0.779 209 A N 0.489 123.316 122.820 0.012 0.000 2.121 209 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 209 A C 2.192 179.733 177.584 -0.071 0.000 1.154 209 A CA 1.380 53.426 52.037 0.015 0.000 0.679 209 A CB -1.152 17.875 19.000 0.046 0.000 0.795 209 A HN 0.258 nan 8.150 nan 0.000 0.458 210 K N -1.193 119.086 120.400 -0.202 0.000 2.152 210 K HA -0.187 4.132 4.320 -0.000 0.000 0.206 210 K C 0.630 176.934 176.600 -0.493 0.000 1.048 210 K CA 1.747 57.792 56.287 -0.403 0.000 0.933 210 K CB -0.361 31.796 32.500 -0.572 0.000 0.721 210 K HN 0.481 nan 8.250 nan 0.000 0.447 211 Y N -0.198 120.107 120.300 0.009 0.000 2.555 211 Y HA 0.326 4.876 4.550 -0.000 0.000 0.259 211 Y C 1.191 177.101 175.900 0.017 0.000 1.179 211 Y CA -0.193 57.913 58.100 0.010 0.000 1.230 211 Y CB 0.877 39.334 38.460 -0.005 0.000 1.146 211 Y HN 0.358 nan 8.280 nan 0.000 0.526 212 G N -0.203 108.656 108.800 0.099 0.000 2.141 212 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 212 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 212 G C -0.273 174.686 174.900 0.098 0.000 0.982 212 G CA 0.004 45.155 45.100 0.086 0.000 0.662 212 G HN 0.262 nan 8.290 nan 0.000 0.527 213 D N 1.439 121.909 120.400 0.117 0.000 2.283 213 D HA 0.464 5.103 4.640 -0.000 0.000 0.248 213 D C -1.860 174.521 176.300 0.134 0.000 1.072 213 D CA -1.193 52.881 54.000 0.124 0.000 0.929 213 D CB 1.340 42.223 40.800 0.138 0.000 1.182 213 D HN 0.151 nan 8.370 nan 0.000 0.433 214 P HA 0.063 nan 4.420 nan 0.000 0.269 214 P C -0.150 177.275 177.300 0.209 0.000 1.209 214 P CA -0.094 63.117 63.100 0.184 0.000 0.776 214 P CB 0.683 32.499 31.700 0.193 0.000 0.876 215 D N -0.750 119.817 120.400 0.278 0.000 2.563 215 D HA 0.109 4.749 4.640 -0.000 0.000 0.237 215 D C -0.012 176.590 176.300 0.504 0.000 1.282 215 D CA 0.022 54.226 54.000 0.340 0.000 0.816 215 D CB -0.297 40.717 40.800 0.357 0.000 1.066 215 D HN 0.410 nan 8.370 nan 0.000 0.501 216 H N -0.755 118.473 119.070 0.263 0.000 3.079 216 H HA 0.073 4.629 4.556 -0.000 0.000 0.356 216 H C -0.920 174.524 175.328 0.195 0.000 1.221 216 H CA -0.535 55.618 56.048 0.176 0.000 1.185 216 H CB 1.251 30.935 29.762 -0.131 0.000 1.882 216 H HN -0.171 nan 8.280 nan 0.000 0.543 217 Y N 2.927 123.115 120.300 -0.186 0.000 2.333 217 Y HA -0.201 4.349 4.550 -0.000 0.000 0.290 217 Y C 2.393 178.382 175.900 0.147 0.000 1.144 217 Y CA 2.265 60.396 58.100 0.051 0.000 1.228 217 Y CB 0.118 38.583 38.460 0.007 0.000 0.985 217 Y HN 0.556 nan 8.280 nan 0.000 0.542 218 S N -0.961 114.949 115.700 0.350 0.000 2.515 218 S HA -0.085 4.384 4.470 -0.000 0.000 0.231 218 S C 1.381 176.005 174.600 0.041 0.000 0.987 218 S CA 0.744 59.029 58.200 0.141 0.000 0.936 218 S CB -0.320 62.954 63.200 0.124 0.000 0.766 218 S HN 0.485 nan 8.310 nan 0.000 0.528 219 K N 1.495 121.946 120.400 0.085 0.000 2.397 219 K HA 0.161 4.481 4.320 -0.000 0.000 0.202 219 K C 0.464 177.101 176.600 0.063 0.000 1.022 219 K CA -0.387 55.943 56.287 0.071 0.000 1.141 219 K CB 0.333 32.904 32.500 0.118 0.000 0.857 219 K HN 0.555 nan 8.250 nan 0.000 0.514 220 R N 0.542 121.028 120.500 -0.023 0.000 2.734 220 R HA -0.023 4.316 4.340 -0.000 0.000 0.266 220 R C -0.580 175.738 176.300 0.029 0.000 1.044 220 R CA -0.241 55.852 56.100 -0.012 0.000 1.128 220 R CB 0.093 30.267 30.300 -0.212 0.000 1.010 220 R HN -0.056 nan 8.270 nan 0.000 0.461 221 Y N 1.896 122.185 120.300 -0.019 0.000 2.336 221 Y HA 0.105 4.655 4.550 -0.000 0.000 0.335 221 Y C 0.682 176.561 175.900 -0.036 0.000 1.046 221 Y CA 0.136 58.231 58.100 -0.008 0.000 1.198 221 Y CB 1.324 39.803 38.460 0.031 0.000 1.182 221 Y HN 0.836 nan 8.280 nan 0.000 0.502 222 T N 1.403 115.547 114.554 -0.684 0.000 3.054 222 T HA 0.363 4.713 4.350 -0.000 0.000 0.255 222 T C 0.951 175.253 174.700 -0.664 0.000 1.035 222 T CA 0.163 61.938 62.100 -0.543 0.000 0.941 222 T CB -0.278 68.406 68.868 -0.305 0.000 1.026 222 T HN 0.725 nan 8.240 nan 0.000 0.533 223 G N 1.736 109.795 108.800 -1.236 0.000 2.485 223 G HA2 0.364 4.324 3.960 -0.000 0.000 0.260 223 G HA3 0.364 4.324 3.960 -0.000 0.000 0.260 223 G C 1.018 175.800 174.900 -0.198 0.000 1.459 223 G CA 0.515 45.262 45.100 -0.589 0.000 1.060 223 G HN 0.415 nan 8.290 nan 0.000 0.546 224 T N -3.025 111.582 114.554 0.088 0.000 2.985 224 T HA 0.223 4.573 4.350 -0.000 0.000 0.254 224 T C 0.883 175.706 174.700 0.205 0.000 1.021 224 T CA -0.085 62.089 62.100 0.125 0.000 0.957 224 T CB 0.220 69.128 68.868 0.067 0.000 1.047 224 T HN 0.299 nan 8.240 nan 0.000 0.511 225 Q N 1.972 121.949 119.800 0.294 0.000 2.474 225 Q HA 0.119 4.458 4.340 -0.000 0.000 0.256 225 Q C 0.163 176.266 176.000 0.173 0.000 1.048 225 Q CA 0.693 56.603 55.803 0.178 0.000 0.922 225 Q CB 0.192 28.988 28.738 0.095 0.000 1.288 225 Q HN 0.543 nan 8.270 nan 0.000 0.484 226 D N 0.991 121.461 120.400 0.117 0.000 2.708 226 D HA -0.248 4.392 4.640 -0.000 0.000 0.236 226 D C -0.978 175.423 176.300 0.168 0.000 1.146 226 D CA 1.168 55.256 54.000 0.147 0.000 0.662 226 D CB -1.654 39.230 40.800 0.140 0.000 1.059 226 D HN 0.906 nan 8.370 nan 0.000 0.428 227 N N -1.112 117.671 118.700 0.139 0.000 2.727 227 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 227 N C 0.820 176.411 175.510 0.133 0.000 1.048 227 N CA 1.256 54.380 53.050 0.123 0.000 0.714 227 N CB -1.179 37.382 38.487 0.122 0.000 0.959 227 N HN 0.943 nan 8.380 nan 0.000 0.544 228 G N -1.596 107.307 108.800 0.171 0.000 2.149 228 G HA2 0.084 4.044 3.960 -0.000 0.000 0.235 228 G HA3 0.084 4.044 3.960 -0.000 0.000 0.235 228 G C 0.798 175.855 174.900 0.261 0.000 1.018 228 G CA 0.518 45.720 45.100 0.170 0.000 0.728 228 G HN 1.571 nan 8.290 nan 0.000 0.508 229 G N -2.292 106.703 108.800 0.324 0.000 2.171 229 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.238 229 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.238 229 G C 1.674 176.696 174.900 0.203 0.000 1.039 229 G CA 1.424 46.708 45.100 0.306 0.000 0.759 229 G HN 2.142 nan 8.290 nan 0.000 0.501 230 V N -3.273 116.728 119.914 0.145 0.000 2.515 230 V HA -0.078 4.042 4.120 -0.000 0.000 0.250 230 V C 2.033 178.120 176.094 -0.011 0.000 1.058 230 V CA 2.577 64.913 62.300 0.060 0.000 1.064 230 V CB -0.695 31.125 31.823 -0.004 0.000 0.675 230 V HN 0.501 nan 8.190 nan 0.000 0.461 231 H N -0.524 118.641 119.070 0.158 0.000 2.551 231 H HA 0.383 4.939 4.556 -0.000 0.000 0.266 231 H C 1.895 177.293 175.328 0.116 0.000 0.964 231 H CA 1.224 57.357 56.048 0.140 0.000 1.180 231 H CB 0.109 29.929 29.762 0.097 0.000 1.408 231 H HN 0.434 nan 8.280 nan 0.000 0.563 232 I N -0.180 120.510 120.570 0.200 0.000 2.685 232 I HA -0.108 4.062 4.170 -0.000 0.000 0.251 232 I C 1.372 177.607 176.117 0.197 0.000 1.102 232 I CA 0.389 61.781 61.300 0.154 0.000 1.442 232 I CB 0.065 38.104 38.000 0.064 0.000 1.194 232 I HN 0.142 nan 8.210 nan 0.000 0.448 233 N N 0.944 119.791 118.700 0.244 0.000 2.550 233 N HA -0.082 4.658 4.740 -0.000 0.000 0.186 233 N C 1.870 177.600 175.510 0.367 0.000 1.110 233 N CA 1.163 54.407 53.050 0.324 0.000 0.912 233 N CB -0.182 38.514 38.487 0.348 0.000 0.968 233 N HN 0.355 nan 8.380 nan 0.000 0.448 234 S N -0.636 115.224 115.700 0.267 0.000 2.447 234 S HA -0.051 4.419 4.470 -0.000 0.000 0.233 234 S C 2.128 176.813 174.600 0.142 0.000 1.006 234 S CA 0.950 59.269 58.200 0.198 0.000 0.957 234 S CB -0.796 62.507 63.200 0.172 0.000 0.773 234 S HN 0.306 nan 8.310 nan 0.000 0.507 235 G N 2.155 111.050 108.800 0.158 0.000 2.450 235 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.220 235 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.220 235 G C 1.321 176.277 174.900 0.095 0.000 1.130 235 G CA 0.989 46.161 45.100 0.120 0.000 0.760 235 G HN 0.595 nan 8.290 nan 0.000 0.557 236 I N 0.673 121.323 120.570 0.133 0.000 2.226 236 I HA -0.136 4.033 4.170 -0.000 0.000 0.245 236 I C 2.410 178.492 176.117 -0.057 0.000 1.100 236 I CA 0.645 62.005 61.300 0.100 0.000 1.374 236 I CB -0.120 38.035 38.000 0.258 0.000 1.057 236 I HN 0.086 nan 8.210 nan 0.000 0.413 237 I N 0.557 121.044 120.570 -0.139 0.000 2.406 237 I HA -0.166 4.004 4.170 -0.000 0.000 0.249 237 I C 2.128 178.163 176.117 -0.136 0.000 1.122 237 I CA 1.198 62.386 61.300 -0.188 0.000 1.431 237 I CB -1.545 36.339 38.000 -0.194 0.000 1.087 237 I HN 0.278 nan 8.210 nan 0.000 0.424 238 N N 1.597 120.258 118.700 -0.065 0.000 2.069 238 N HA -0.226 4.514 4.740 -0.000 0.000 0.191 238 N C 1.841 177.313 175.510 -0.064 0.000 1.031 238 N CA 1.301 54.326 53.050 -0.041 0.000 0.852 238 N CB -0.319 38.185 38.487 0.029 0.000 1.018 238 N HN 0.255 nan 8.380 nan 0.000 0.423 239 K N 1.152 121.505 120.400 -0.079 0.000 2.057 239 K HA 0.055 4.375 4.320 -0.000 0.000 0.207 239 K C 1.780 178.283 176.600 -0.162 0.000 1.049 239 K CA 1.322 57.533 56.287 -0.126 0.000 0.931 239 K CB -0.546 31.869 32.500 -0.142 0.000 0.714 239 K HN 0.122 nan 8.250 nan 0.000 0.440 240 A N 0.430 123.113 122.820 -0.229 0.000 1.933 240 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 240 A C 2.349 179.741 177.584 -0.321 0.000 1.175 240 A CA 2.005 53.820 52.037 -0.370 0.000 0.628 240 A CB -0.984 17.579 19.000 -0.729 0.000 0.814 240 A HN 0.439 nan 8.150 nan 0.000 0.444 241 A N -1.724 120.932 122.820 -0.274 0.000 1.968 241 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 241 A C 2.090 179.523 177.584 -0.252 0.000 1.169 241 A CA 1.461 53.325 52.037 -0.288 0.000 0.638 241 A CB -0.715 18.025 19.000 -0.432 0.000 0.812 241 A HN 0.735 nan 8.150 nan 0.000 0.446 242 Y N 0.590 120.667 120.300 -0.373 0.000 2.181 242 Y HA -0.154 4.396 4.550 -0.000 0.000 0.288 242 Y C 1.873 177.445 175.900 -0.547 0.000 1.146 242 Y CA 1.848 59.555 58.100 -0.655 0.000 1.164 242 Y CB -0.292 37.815 38.460 -0.588 0.000 0.982 242 Y HN 0.207 nan 8.280 nan 0.000 0.515 243 L N -0.340 120.655 121.223 -0.381 0.000 2.046 243 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 243 L C 2.460 179.123 176.870 -0.345 0.000 1.077 243 L CA 1.424 56.041 54.840 -0.371 0.000 0.747 243 L CB -0.548 41.397 42.059 -0.191 0.000 0.896 243 L HN 0.290 nan 8.230 nan 0.000 0.432 244 I N -1.056 119.355 120.570 -0.265 0.000 2.208 244 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 244 I C 2.827 178.821 176.117 -0.205 0.000 1.097 244 I CA 1.499 62.701 61.300 -0.163 0.000 1.363 244 I CB -0.239 37.732 38.000 -0.048 0.000 1.051 244 I HN 0.230 nan 8.210 nan 0.000 0.413 245 S N -0.118 115.403 115.700 -0.298 0.000 2.345 245 S HA -0.157 4.313 4.470 -0.000 0.000 0.219 245 S C 1.942 176.313 174.600 -0.382 0.000 1.031 245 S CA 1.207 59.236 58.200 -0.284 0.000 0.984 245 S CB 0.043 63.089 63.200 -0.257 0.000 0.874 245 S HN 0.356 nan 8.310 nan 0.000 0.451 246 Q N 0.167 119.562 119.800 -0.675 0.000 2.391 246 Q HA 0.331 4.671 4.340 -0.000 0.000 0.211 246 Q C 1.203 176.918 176.000 -0.475 0.000 0.908 246 Q CA 0.665 56.068 55.803 -0.668 0.000 0.920 246 Q CB 0.036 28.056 28.738 -1.197 0.000 1.056 246 Q HN 0.632 nan 8.270 nan 0.000 0.523 247 G N -0.181 108.361 108.800 -0.430 0.000 2.781 247 G HA2 0.190 4.150 3.960 -0.000 0.000 0.683 247 G HA3 0.190 4.150 3.960 -0.000 0.000 0.683 247 G C 0.021 174.797 174.900 -0.207 0.000 1.390 247 G CA -0.053 44.897 45.100 -0.250 0.000 0.850 247 G HN 0.731 nan 8.290 nan 0.000 0.557 248 G N -2.050 106.687 108.800 -0.105 0.000 2.369 248 G HA2 0.622 4.582 3.960 -0.000 0.000 0.307 248 G HA3 0.622 4.582 3.960 -0.000 0.000 0.307 248 G C -0.719 174.180 174.900 -0.002 0.000 1.327 248 G CA 0.521 45.594 45.100 -0.045 0.000 0.963 248 G HN 1.749 nan 8.290 nan 0.000 0.590 249 T N 0.369 114.940 114.554 0.027 0.000 2.792 249 T HA 0.639 4.988 4.350 -0.000 0.000 0.280 249 T C -1.070 173.696 174.700 0.110 0.000 0.990 249 T CA -0.216 61.917 62.100 0.054 0.000 0.960 249 T CB 1.270 70.153 68.868 0.024 0.000 0.939 249 T HN 0.857 nan 8.240 nan 0.000 0.439 250 H N 1.874 120.949 119.070 0.009 0.000 2.840 250 H HA 0.332 4.888 4.556 -0.000 0.000 0.340 250 H C -0.835 174.558 175.328 0.108 0.000 1.004 250 H CA -1.025 55.022 56.048 -0.002 0.000 1.288 250 H CB 0.175 29.974 29.762 0.062 0.000 1.607 250 H HN 0.689 nan 8.280 nan 0.000 0.522 251 Y N 3.220 123.362 120.300 -0.264 0.000 3.225 251 Y HA -0.250 4.300 4.550 -0.000 0.000 0.211 251 Y C 1.648 177.507 175.900 -0.068 0.000 1.223 251 Y CA 1.792 59.775 58.100 -0.197 0.000 1.284 251 Y CB -1.478 36.832 38.460 -0.249 0.000 1.367 251 Y HN 1.121 nan 8.280 nan 0.000 0.566 252 G N -2.207 106.620 108.800 0.045 0.000 2.176 252 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.253 252 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.253 252 G C -0.142 174.796 174.900 0.063 0.000 0.979 252 G CA -0.064 45.065 45.100 0.048 0.000 0.641 252 G HN 0.647 nan 8.290 nan 0.000 0.530 253 V N 1.425 121.395 119.914 0.093 0.000 2.398 253 V HA 0.660 4.780 4.120 -0.000 0.000 0.286 253 V C 0.450 176.590 176.094 0.077 0.000 1.026 253 V CA -0.309 62.045 62.300 0.090 0.000 0.868 253 V CB 1.746 33.639 31.823 0.118 0.000 0.982 253 V HN 0.287 nan 8.190 nan 0.000 0.443 254 S N 3.738 119.466 115.700 0.046 0.000 2.480 254 S HA 0.655 5.125 4.470 -0.000 0.000 0.286 254 S C -0.333 174.275 174.600 0.013 0.000 1.180 254 S CA -0.474 57.741 58.200 0.025 0.000 1.075 254 S CB 1.503 64.710 63.200 0.012 0.000 0.996 254 S HN 0.490 nan 8.310 nan 0.000 0.487 255 V N 3.939 123.848 119.914 -0.007 0.000 2.531 255 V HA 0.367 4.487 4.120 -0.000 0.000 0.301 255 V C -0.250 175.809 176.094 -0.058 0.000 1.034 255 V CA -0.843 61.438 62.300 -0.031 0.000 0.865 255 V CB 1.798 33.591 31.823 -0.051 0.000 0.995 255 V HN 0.655 nan 8.190 nan 0.000 0.424 256 V N 3.867 123.748 119.914 -0.055 0.000 2.488 256 V HA 0.484 4.603 4.120 -0.000 0.000 0.277 256 V C 1.137 177.172 176.094 -0.099 0.000 1.046 256 V CA 0.015 62.273 62.300 -0.070 0.000 0.986 256 V CB 1.260 33.051 31.823 -0.054 0.000 0.989 256 V HN 0.994 nan 8.190 nan 0.000 0.475 257 G N 3.682 112.405 108.800 -0.128 0.000 2.483 257 G HA2 0.451 4.411 3.960 -0.000 0.000 0.248 257 G HA3 0.451 4.411 3.960 -0.000 0.000 0.248 257 G C 0.516 175.338 174.900 -0.130 0.000 1.248 257 G CA -0.349 44.653 45.100 -0.164 0.000 0.838 257 G HN 0.976 nan 8.290 nan 0.000 0.566 258 I N -0.711 119.781 120.570 -0.130 0.000 4.154 258 I HA 0.560 4.730 4.170 -0.000 0.000 0.334 258 I C 0.834 176.889 176.117 -0.104 0.000 1.371 258 I CA 0.025 61.253 61.300 -0.119 0.000 1.110 258 I CB -0.024 37.894 38.000 -0.136 0.000 1.085 258 I HN 0.948 nan 8.210 nan 0.000 0.398 259 G N 1.873 110.609 108.800 -0.107 0.000 2.661 259 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.685 259 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.685 259 G C 0.020 174.891 174.900 -0.049 0.000 1.298 259 G CA -0.247 44.804 45.100 -0.082 0.000 0.855 259 G HN 0.247 nan 8.290 nan 0.000 0.560 260 R N -0.411 120.060 120.500 -0.048 0.000 2.093 260 R HA 0.032 4.372 4.340 -0.000 0.000 0.224 260 R C 2.013 178.325 176.300 0.020 0.000 1.101 260 R CA 1.415 57.496 56.100 -0.033 0.000 0.979 260 R CB -0.191 30.000 30.300 -0.182 0.000 0.877 260 R HN 0.573 nan 8.270 nan 0.000 0.441 261 D N 0.952 121.364 120.400 0.021 0.000 2.104 261 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 261 D C 1.649 178.021 176.300 0.121 0.000 0.994 261 D CA 1.421 55.462 54.000 0.068 0.000 0.830 261 D CB -0.003 40.823 40.800 0.043 0.000 0.959 261 D HN 0.157 nan 8.370 nan 0.000 0.452 262 K N 0.058 120.515 120.400 0.096 0.000 2.097 262 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 262 K C 2.075 178.799 176.600 0.207 0.000 1.050 262 K CA 0.206 56.586 56.287 0.155 0.000 0.938 262 K CB -0.154 32.339 32.500 -0.010 0.000 0.718 262 K HN 0.027 nan 8.250 nan 0.000 0.442 263 L N 1.133 122.443 121.223 0.144 0.000 1.990 263 L HA -0.150 4.190 4.340 -0.000 0.000 0.213 263 L C 2.151 179.191 176.870 0.283 0.000 1.072 263 L CA 2.297 57.249 54.840 0.187 0.000 0.755 263 L CB -1.075 41.022 42.059 0.063 0.000 0.889 263 L HN 0.199 nan 8.230 nan 0.000 0.432 264 G N -1.004 107.942 108.800 0.243 0.000 2.440 264 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.218 264 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.218 264 G C 1.700 176.962 174.900 0.604 0.000 1.154 264 G CA 0.972 46.322 45.100 0.417 0.000 0.767 264 G HN 0.445 nan 8.290 nan 0.000 0.552 265 K N -0.262 120.415 120.400 0.462 0.000 2.057 265 K HA 0.090 4.409 4.320 -0.000 0.000 0.206 265 K C 2.462 179.306 176.600 0.407 0.000 1.050 265 K CA 0.782 57.329 56.287 0.434 0.000 0.935 265 K CB -0.196 32.496 32.500 0.321 0.000 0.715 265 K HN 0.320 nan 8.250 nan 0.000 0.439 266 I N -0.029 120.777 120.570 0.393 0.000 2.179 266 I HA -0.261 3.908 4.170 -0.000 0.000 0.242 266 I C 1.936 178.209 176.117 0.260 0.000 1.088 266 I CA 1.336 62.818 61.300 0.303 0.000 1.357 266 I CB -0.184 37.996 38.000 0.301 0.000 1.051 266 I HN 0.033 nan 8.210 nan 0.000 0.409 267 F N -0.378 119.736 119.950 0.274 0.000 2.186 267 F HA -0.225 4.301 4.527 -0.000 0.000 0.299 267 F C 2.429 178.446 175.800 0.362 0.000 1.090 267 F CA 1.421 59.592 58.000 0.284 0.000 1.307 267 F CB -0.679 38.443 39.000 0.203 0.000 1.019 267 F HN 0.028 nan 8.300 nan 0.000 0.489 268 Y N 0.763 121.353 120.300 0.484 0.000 2.181 268 Y HA -0.240 4.310 4.550 -0.000 0.000 0.288 268 Y C 2.741 178.674 175.900 0.055 0.000 1.146 268 Y CA 1.898 60.091 58.100 0.154 0.000 1.164 268 Y CB -0.399 37.967 38.460 -0.156 0.000 0.982 268 Y HN -0.081 nan 8.280 nan 0.000 0.515 269 R N 0.200 120.801 120.500 0.169 0.000 2.073 269 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 269 R C 2.385 178.658 176.300 -0.045 0.000 1.134 269 R CA 1.483 57.600 56.100 0.029 0.000 0.952 269 R CB -0.638 29.734 30.300 0.119 0.000 0.850 269 R HN 0.428 nan 8.270 nan 0.000 0.433 270 A N 0.994 123.835 122.820 0.034 0.000 1.908 270 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 270 A C 2.055 179.624 177.584 -0.024 0.000 1.181 270 A CA 1.438 53.505 52.037 0.050 0.000 0.627 270 A CB -0.669 18.266 19.000 -0.108 0.000 0.818 270 A HN 0.409 nan 8.150 nan 0.000 0.445 271 L N 0.342 121.527 121.223 -0.063 0.000 2.046 271 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 271 L C 2.570 179.303 176.870 -0.228 0.000 1.077 271 L CA 2.920 57.696 54.840 -0.107 0.000 0.747 271 L CB -0.712 41.286 42.059 -0.102 0.000 0.896 271 L HN 0.540 nan 8.230 nan 0.000 0.432 272 T N -4.649 109.675 114.554 -0.384 0.000 3.065 272 T HA 0.040 4.390 4.350 -0.000 0.000 0.252 272 T C 1.531 176.046 174.700 -0.308 0.000 1.099 272 T CA 0.402 62.268 62.100 -0.389 0.000 1.063 272 T CB 0.082 68.595 68.868 -0.592 0.000 0.948 272 T HN 0.404 nan 8.240 nan 0.000 0.506 273 Q N -1.064 118.519 119.800 -0.361 0.000 2.342 273 Q HA 0.240 4.580 4.340 -0.000 0.000 0.261 273 Q C 0.629 176.282 176.000 -0.578 0.000 0.841 273 Q CA 0.443 55.926 55.803 -0.534 0.000 0.969 273 Q CB 0.567 28.781 28.738 -0.873 0.000 1.136 273 Q HN 0.609 nan 8.270 nan 0.000 0.528 274 Y N -0.178 120.069 120.300 -0.088 0.000 2.512 274 Y HA 0.296 4.846 4.550 -0.000 0.000 0.268 274 Y C 0.932 176.789 175.900 -0.072 0.000 1.102 274 Y CA -0.325 57.728 58.100 -0.078 0.000 1.261 274 Y CB 0.797 39.205 38.460 -0.088 0.000 1.250 274 Y HN -0.122 nan 8.280 nan 0.000 0.506 275 L N 1.235 122.492 121.223 0.057 0.000 2.436 275 L HA 0.351 4.691 4.340 -0.000 0.000 0.265 275 L C 0.676 177.547 176.870 0.002 0.000 1.168 275 L CA -0.116 54.738 54.840 0.024 0.000 0.815 275 L CB 0.913 42.978 42.059 0.011 0.000 1.109 275 L HN 0.151 nan 8.230 nan 0.000 0.462 276 T N -1.900 112.657 114.554 0.003 0.000 2.888 276 T HA 0.419 4.769 4.350 -0.000 0.000 0.288 276 T C -2.288 172.407 174.700 -0.008 0.000 1.063 276 T CA -1.810 60.287 62.100 -0.005 0.000 1.010 276 T CB 1.857 70.725 68.868 -0.000 0.000 1.214 276 T HN 0.207 nan 8.240 nan 0.000 0.533 277 P HA -0.012 nan 4.420 nan 0.000 0.218 277 P C 1.178 178.473 177.300 -0.008 0.000 1.148 277 P CA 1.311 64.402 63.100 -0.015 0.000 0.822 277 P CB -0.105 31.589 31.700 -0.010 0.000 0.784 278 T N -5.772 108.782 114.554 -0.000 0.000 3.174 278 T HA 0.258 4.608 4.350 -0.000 0.000 0.269 278 T C 0.521 175.229 174.700 0.014 0.000 1.017 278 T CA -0.391 61.712 62.100 0.005 0.000 0.899 278 T CB -0.701 68.169 68.868 0.003 0.000 1.077 278 T HN -0.203 nan 8.240 nan 0.000 0.552 279 S N 3.971 119.682 115.700 0.020 0.000 2.552 279 S HA 0.272 4.742 4.470 -0.000 0.000 0.289 279 S C 0.637 175.276 174.600 0.066 0.000 1.304 279 S CA -0.477 57.743 58.200 0.033 0.000 1.063 279 S CB 0.133 63.354 63.200 0.035 0.000 0.848 279 S HN 0.876 nan 8.310 nan 0.000 0.499 280 N N 1.039 119.780 118.700 0.068 0.000 2.725 280 N HA 0.387 5.127 4.740 -0.000 0.000 0.312 280 N C 0.345 176.000 175.510 0.242 0.000 1.295 280 N CA -0.916 52.204 53.050 0.116 0.000 0.914 280 N CB -0.290 38.215 38.487 0.031 0.000 1.177 280 N HN 0.284 nan 8.380 nan 0.000 0.601 281 F N -0.406 119.553 119.950 0.015 0.000 2.171 281 F HA -0.046 4.480 4.527 -0.000 0.000 0.300 281 F C 2.695 178.421 175.800 -0.123 0.000 1.090 281 F CA 1.036 59.031 58.000 -0.008 0.000 1.293 281 F CB -1.193 37.807 39.000 -0.001 0.000 1.013 281 F HN 0.603 nan 8.300 nan 0.000 0.486 282 S N -0.509 115.219 115.700 0.047 0.000 2.399 282 S HA -0.203 4.267 4.470 -0.000 0.000 0.231 282 S C 1.905 176.432 174.600 -0.121 0.000 1.022 282 S CA 1.273 59.419 58.200 -0.091 0.000 0.983 282 S CB -0.197 62.949 63.200 -0.090 0.000 0.803 282 S HN 0.504 nan 8.310 nan 0.000 0.480 283 Q N -0.100 119.660 119.800 -0.066 0.000 2.172 283 Q HA 0.031 4.371 4.340 -0.000 0.000 0.200 283 Q C 2.122 178.048 176.000 -0.125 0.000 0.964 283 Q CA 1.115 56.867 55.803 -0.085 0.000 0.855 283 Q CB -0.249 28.469 28.738 -0.034 0.000 0.918 283 Q HN 0.503 nan 8.270 nan 0.000 0.444 284 L N 1.120 122.284 121.223 -0.100 0.000 2.046 284 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 284 L C 2.335 178.955 176.870 -0.418 0.000 1.077 284 L CA 1.826 56.572 54.840 -0.156 0.000 0.747 284 L CB -0.423 41.622 42.059 -0.023 0.000 0.896 284 L HN 0.060 nan 8.230 nan 0.000 0.432 285 R N -0.427 119.682 120.500 -0.652 0.000 2.083 285 R HA -0.188 4.151 4.340 -0.000 0.000 0.237 285 R C 2.138 178.093 176.300 -0.574 0.000 1.137 285 R CA 1.657 57.111 56.100 -1.075 0.000 0.951 285 R CB -0.507 29.257 30.300 -0.894 0.000 0.851 285 R HN 0.507 nan 8.270 nan 0.000 0.434 286 A N 0.548 123.146 122.820 -0.370 0.000 1.933 286 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 286 A C 2.330 179.730 177.584 -0.307 0.000 1.175 286 A CA 1.616 53.483 52.037 -0.283 0.000 0.628 286 A CB -0.649 18.221 19.000 -0.216 0.000 0.814 286 A HN 0.577 nan 8.150 nan 0.000 0.444 287 A N -0.227 122.419 122.820 -0.291 0.000 1.898 287 A HA 0.226 4.546 4.320 -0.000 0.000 0.216 287 A C 2.472 179.905 177.584 -0.251 0.000 1.181 287 A CA 1.872 53.745 52.037 -0.274 0.000 0.620 287 A CB -0.885 18.047 19.000 -0.112 0.000 0.819 287 A HN 0.979 nan 8.150 nan 0.000 0.442 288 A N -0.605 122.040 122.820 -0.292 0.000 1.929 288 A HA 0.072 4.392 4.320 -0.000 0.000 0.216 288 A C 2.205 179.701 177.584 -0.146 0.000 1.176 288 A CA 1.572 53.455 52.037 -0.257 0.000 0.628 288 A CB -0.834 17.997 19.000 -0.282 0.000 0.816 288 A HN 0.335 nan 8.150 nan 0.000 0.444 289 V N 0.008 119.812 119.914 -0.183 0.000 2.295 289 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 289 V C 2.773 178.799 176.094 -0.114 0.000 1.049 289 V CA 2.429 64.662 62.300 -0.112 0.000 1.024 289 V CB -0.754 30.990 31.823 -0.132 0.000 0.648 289 V HN 0.720 nan 8.190 nan 0.000 0.447 290 Q N 0.421 120.091 119.800 -0.217 0.000 2.096 290 Q HA -0.172 4.167 4.340 -0.000 0.000 0.204 290 Q C 2.299 178.218 176.000 -0.134 0.000 0.982 290 Q CA 2.400 58.042 55.803 -0.269 0.000 0.850 290 Q CB -0.492 27.882 28.738 -0.607 0.000 0.901 290 Q HN 0.619 nan 8.270 nan 0.000 0.422 291 S N 0.062 115.725 115.700 -0.061 0.000 2.356 291 S HA -0.133 4.336 4.470 -0.000 0.000 0.223 291 S C 1.936 176.579 174.600 0.070 0.000 1.032 291 S CA 1.069 59.334 58.200 0.108 0.000 1.005 291 S CB -0.658 62.615 63.200 0.121 0.000 0.867 291 S HN 0.614 nan 8.310 nan 0.000 0.449 292 A N 1.167 124.038 122.820 0.085 0.000 1.972 292 A HA -0.091 4.228 4.320 -0.000 0.000 0.219 292 A C 2.298 179.966 177.584 0.139 0.000 1.169 292 A CA 1.922 54.077 52.037 0.197 0.000 0.635 292 A CB -1.202 17.915 19.000 0.195 0.000 0.810 292 A HN 0.472 nan 8.150 nan 0.000 0.446 293 T N 0.355 114.940 114.554 0.052 0.000 2.708 293 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 293 T C 1.530 176.230 174.700 -0.000 0.000 1.037 293 T CA 1.538 63.654 62.100 0.027 0.000 1.146 293 T CB -0.449 68.411 68.868 -0.014 0.000 0.865 293 T HN 0.478 nan 8.240 nan 0.000 0.435 294 D N 1.202 121.598 120.400 -0.007 0.000 2.116 294 D HA -0.068 4.572 4.640 -0.000 0.000 0.193 294 D C 2.096 178.334 176.300 -0.102 0.000 0.998 294 D CA 1.003 54.992 54.000 -0.019 0.000 0.836 294 D CB -0.428 40.395 40.800 0.037 0.000 0.951 294 D HN 0.317 nan 8.370 nan 0.000 0.449 295 L N -1.273 119.818 121.223 -0.220 0.000 2.095 295 L HA -0.111 4.229 4.340 -0.000 0.000 0.204 295 L C 1.495 177.953 176.870 -0.686 0.000 1.080 295 L CA 0.916 55.430 54.840 -0.544 0.000 0.759 295 L CB -0.091 41.422 42.059 -0.911 0.000 0.914 295 L HN 0.083 nan 8.230 nan 0.000 0.439 296 Y N -0.870 119.450 120.300 0.034 0.000 2.527 296 Y HA 0.483 5.033 4.550 -0.000 0.000 0.247 296 Y C 0.946 176.857 175.900 0.017 0.000 1.138 296 Y CA -0.144 57.972 58.100 0.025 0.000 1.228 296 Y CB 0.573 39.049 38.460 0.027 0.000 1.252 296 Y HN 0.074 nan 8.280 nan 0.000 0.531 297 G N 0.389 109.246 108.800 0.096 0.000 2.788 297 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.686 297 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.686 297 G C 0.613 175.553 174.900 0.067 0.000 1.147 297 G CA -0.202 44.938 45.100 0.067 0.000 0.755 297 G HN 0.359 nan 8.290 nan 0.000 0.634 298 S N -0.885 114.837 115.700 0.036 0.000 2.474 298 S HA 0.013 4.483 4.470 -0.000 0.000 0.235 298 S C 1.919 176.534 174.600 0.026 0.000 0.997 298 S CA 2.066 60.281 58.200 0.025 0.000 0.949 298 S CB -0.073 63.131 63.200 0.006 0.000 0.766 298 S HN 2.186 nan 8.310 nan 0.000 0.517 299 T N 0.104 114.676 114.554 0.030 0.000 3.176 299 T HA 0.336 4.686 4.350 -0.000 0.000 0.263 299 T C 0.535 175.253 174.700 0.031 0.000 1.021 299 T CA -0.065 62.050 62.100 0.025 0.000 0.905 299 T CB -0.293 68.586 68.868 0.018 0.000 1.057 299 T HN 0.440 nan 8.240 nan 0.000 0.558 300 S N 0.697 116.427 115.700 0.050 0.000 2.593 300 S HA 0.204 4.674 4.470 -0.000 0.000 0.269 300 S C 1.308 175.919 174.600 0.018 0.000 1.334 300 S CA -0.503 57.726 58.200 0.048 0.000 1.015 300 S CB 1.392 64.656 63.200 0.106 0.000 0.912 300 S HN 0.228 nan 8.310 nan 0.000 0.541 301 Q N 0.824 120.618 119.800 -0.011 0.000 2.124 301 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 301 Q C 1.599 177.573 176.000 -0.043 0.000 0.977 301 Q CA 2.115 57.899 55.803 -0.030 0.000 0.850 301 Q CB -0.589 28.118 28.738 -0.052 0.000 0.901 301 Q HN 0.869 nan 8.270 nan 0.000 0.429 302 E N -0.815 119.337 120.200 -0.079 0.000 2.051 302 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 302 E C 2.002 178.614 176.600 0.019 0.000 0.991 302 E CA 1.471 57.812 56.400 -0.098 0.000 0.799 302 E CB -0.402 29.118 29.700 -0.300 0.000 0.748 302 E HN 0.197 nan 8.360 nan 0.000 0.449 303 V N 1.064 121.015 119.914 0.063 0.000 2.343 303 V HA -0.293 3.826 4.120 -0.000 0.000 0.247 303 V C 2.226 178.345 176.094 0.043 0.000 1.051 303 V CA 1.836 64.175 62.300 0.064 0.000 1.036 303 V CB -0.927 30.931 31.823 0.059 0.000 0.654 303 V HN 0.365 nan 8.190 nan 0.000 0.451 304 A N -0.430 122.405 122.820 0.026 0.000 1.883 304 A HA -0.238 4.081 4.320 -0.000 0.000 0.217 304 A C 2.494 180.093 177.584 0.025 0.000 1.186 304 A CA 2.425 54.475 52.037 0.021 0.000 0.624 304 A CB -0.775 18.230 19.000 0.008 0.000 0.822 304 A HN 0.507 nan 8.150 nan 0.000 0.444 305 S N -0.590 115.117 115.700 0.013 0.000 2.382 305 S HA -0.113 4.357 4.470 -0.000 0.000 0.228 305 S C 1.881 176.508 174.600 0.045 0.000 1.027 305 S CA 1.319 59.524 58.200 0.008 0.000 0.991 305 S CB -0.419 62.765 63.200 -0.026 0.000 0.823 305 S HN 0.351 nan 8.310 nan 0.000 0.469 306 V N 1.886 121.852 119.914 0.087 0.000 2.343 306 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 306 V C 2.237 178.477 176.094 0.242 0.000 1.051 306 V CA 1.681 64.092 62.300 0.185 0.000 1.036 306 V CB -0.550 31.386 31.823 0.188 0.000 0.654 306 V HN 0.426 nan 8.190 nan 0.000 0.451 307 K N -0.596 119.887 120.400 0.140 0.000 2.026 307 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 307 K C 2.367 179.046 176.600 0.132 0.000 1.048 307 K CA 1.306 57.670 56.287 0.129 0.000 0.929 307 K CB -0.248 32.288 32.500 0.060 0.000 0.713 307 K HN 0.384 nan 8.250 nan 0.000 0.439 308 Q N 0.200 120.051 119.800 0.085 0.000 2.084 308 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 308 Q C 2.249 178.289 176.000 0.066 0.000 0.978 308 Q CA 1.640 57.483 55.803 0.066 0.000 0.844 308 Q CB -0.317 28.443 28.738 0.037 0.000 0.898 308 Q HN 0.345 nan 8.270 nan 0.000 0.426 309 A N 0.181 123.021 122.820 0.033 0.000 1.883 309 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 309 A C 1.922 179.451 177.584 -0.091 0.000 1.186 309 A CA 1.341 53.340 52.037 -0.063 0.000 0.624 309 A CB -0.852 18.050 19.000 -0.164 0.000 0.822 309 A HN 0.280 nan 8.150 nan 0.000 0.444 310 F N 0.439 120.399 119.950 0.016 0.000 2.186 310 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 310 F C 2.093 177.888 175.800 -0.009 0.000 1.090 310 F CA 1.550 59.545 58.000 -0.008 0.000 1.307 310 F CB -0.311 38.672 39.000 -0.030 0.000 1.019 310 F HN 0.190 nan 8.300 nan 0.000 0.489 311 D N 0.113 120.618 120.400 0.175 0.000 2.123 311 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 311 D C 2.334 178.705 176.300 0.119 0.000 0.992 311 D CA 1.426 55.494 54.000 0.114 0.000 0.833 311 D CB -0.567 40.290 40.800 0.095 0.000 0.954 311 D HN 0.236 nan 8.370 nan 0.000 0.455 312 A N 0.492 123.391 122.820 0.133 0.000 1.972 312 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 312 A C 2.179 179.930 177.584 0.278 0.000 1.169 312 A CA 1.606 53.773 52.037 0.218 0.000 0.635 312 A CB -0.430 18.712 19.000 0.236 0.000 0.810 312 A HN 0.252 nan 8.150 nan 0.000 0.446 313 V N -3.815 116.176 119.914 0.129 0.000 3.633 313 V HA 0.529 4.649 4.120 -0.000 0.000 0.283 313 V C 1.195 177.036 176.094 -0.422 0.000 1.305 313 V CA 0.503 62.798 62.300 -0.008 0.000 1.153 313 V CB -0.933 30.904 31.823 0.024 0.000 0.950 313 V HN 1.460 nan 8.190 nan 0.000 0.432 314 G N 0.113 108.745 108.800 -0.280 0.000 2.160 314 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 314 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 314 G C -0.054 174.778 174.900 -0.113 0.000 1.022 314 G CA 0.112 45.057 45.100 -0.258 0.000 0.741 314 G HN 0.886 nan 8.290 nan 0.000 0.508 315 V N 0.318 120.200 119.914 -0.053 0.000 2.333 315 V HA 0.582 4.702 4.120 -0.000 0.000 0.274 315 V C 0.482 176.538 176.094 -0.063 0.000 1.028 315 V CA -0.343 61.892 62.300 -0.109 0.000 0.851 315 V CB 1.388 33.269 31.823 0.096 0.000 1.000 315 V HN 0.342 nan 8.190 nan 0.000 0.456 316 K N 0.000 120.324 120.400 -0.127 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.237 56.287 -0.083 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