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 1fjv_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 -0.026 0.000 1.063 1 I CA 0.000 61.240 61.300 -0.100 0.000 1.566 1 I CB 0.000 37.767 38.000 -0.388 0.000 1.214 2 T N 3.216 117.750 114.554 -0.033 0.000 2.767 2 T HA 0.766 5.116 4.350 -0.000 0.000 0.288 2 T C 0.088 174.782 174.700 -0.009 0.000 0.963 2 T CA -0.092 62.005 62.100 -0.004 0.000 1.019 2 T CB 1.326 70.193 68.868 -0.001 0.000 0.923 2 T HN 0.911 nan 8.240 nan 0.000 0.468 3 G N 1.889 110.699 108.800 0.016 0.000 2.500 3 G HA2 0.508 4.468 3.960 -0.000 0.000 0.299 3 G HA3 0.508 4.468 3.960 -0.000 0.000 0.299 3 G C -1.185 173.755 174.900 0.067 0.000 1.242 3 G CA -0.647 44.468 45.100 0.025 0.000 0.859 3 G HN 0.546 nan 8.290 nan 0.000 0.481 4 T N 1.346 115.970 114.554 0.116 0.000 2.795 4 T HA 0.590 4.940 4.350 -0.000 0.000 0.282 4 T C 0.275 175.068 174.700 0.155 0.000 0.980 4 T CA -0.075 62.108 62.100 0.137 0.000 1.012 4 T CB 1.281 70.262 68.868 0.188 0.000 0.936 4 T HN 0.481 nan 8.240 nan 0.000 0.457 5 S N 2.513 118.279 115.700 0.110 0.000 2.549 5 S HA 0.503 4.973 4.470 -0.000 0.000 0.279 5 S C 0.482 175.156 174.600 0.123 0.000 1.321 5 S CA -0.375 57.887 58.200 0.104 0.000 1.054 5 S CB 0.872 64.107 63.200 0.057 0.000 0.899 5 S HN 0.798 nan 8.310 nan 0.000 0.497 6 T N 1.575 116.217 114.554 0.146 0.000 2.671 6 T HA 0.579 4.929 4.350 -0.000 0.000 0.300 6 T C -1.744 173.027 174.700 0.119 0.000 1.238 6 T CA -0.498 61.688 62.100 0.143 0.000 1.020 6 T CB 1.005 69.998 68.868 0.209 0.000 1.503 6 T HN 0.292 nan 8.240 nan 0.000 0.497 7 V N 1.645 121.612 119.914 0.088 0.000 2.531 7 V HA 0.789 4.909 4.120 -0.000 0.000 0.301 7 V C 0.756 176.877 176.094 0.044 0.000 1.034 7 V CA -0.277 62.060 62.300 0.062 0.000 0.865 7 V CB 1.195 33.044 31.823 0.043 0.000 0.995 7 V HN 1.087 nan 8.190 nan 0.000 0.424 8 G N 2.225 111.057 108.800 0.054 0.000 2.820 8 G HA2 0.759 4.719 3.960 -0.000 0.000 0.291 8 G HA3 0.759 4.719 3.960 -0.000 0.000 0.291 8 G C -1.338 173.582 174.900 0.033 0.000 1.323 8 G CA -0.760 44.376 45.100 0.060 0.000 1.055 8 G HN 0.774 nan 8.290 nan 0.000 0.520 9 V N -0.982 118.954 119.914 0.036 0.000 2.925 9 V HA 0.951 5.071 4.120 -0.000 0.000 0.311 9 V C 0.103 176.002 176.094 -0.326 0.000 1.104 9 V CA 0.591 62.846 62.300 -0.075 0.000 0.954 9 V CB 1.718 33.557 31.823 0.027 0.000 1.022 9 V HN 1.628 nan 8.190 nan 0.000 0.427 10 G N 4.502 113.006 108.800 -0.493 0.000 2.634 10 G HA2 0.631 4.591 3.960 -0.000 0.000 0.309 10 G HA3 0.631 4.591 3.960 -0.000 0.000 0.309 10 G C -1.759 172.821 174.900 -0.534 0.000 1.299 10 G CA -0.935 43.656 45.100 -0.849 0.000 0.798 10 G HN 0.808 nan 8.290 nan 0.000 0.490 11 R N -0.600 119.687 120.500 -0.355 0.000 2.621 11 R HA 0.597 4.937 4.340 -0.000 0.000 0.292 11 R C 0.468 176.687 176.300 -0.135 0.000 0.969 11 R CA -0.252 55.789 56.100 -0.099 0.000 0.887 11 R CB 1.723 32.107 30.300 0.141 0.000 1.180 11 R HN 0.829 nan 8.270 nan 0.000 0.450 12 G N 0.787 109.497 108.800 -0.150 0.000 2.563 12 G HA2 0.156 4.116 3.960 -0.000 0.000 0.283 12 G HA3 0.156 4.116 3.960 -0.000 0.000 0.283 12 G C 0.921 175.781 174.900 -0.067 0.000 1.309 12 G CA -0.603 44.402 45.100 -0.159 0.000 1.022 12 G HN 0.407 nan 8.290 nan 0.000 0.501 13 V N 0.021 119.902 119.914 -0.054 0.000 2.332 13 V HA -0.153 3.966 4.120 -0.000 0.000 0.248 13 V C 2.575 178.682 176.094 0.022 0.000 1.055 13 V CA 1.445 63.743 62.300 -0.003 0.000 1.038 13 V CB -0.589 31.240 31.823 0.011 0.000 0.651 13 V HN 0.475 nan 8.190 nan 0.000 0.450 14 L N 0.020 121.256 121.223 0.022 0.000 2.599 14 L HA 0.272 4.612 4.340 -0.000 0.000 0.230 14 L C 1.742 178.624 176.870 0.020 0.000 1.141 14 L CA 0.844 55.700 54.840 0.028 0.000 0.877 14 L CB -0.463 41.617 42.059 0.034 0.000 1.009 14 L HN 0.588 nan 8.230 nan 0.000 0.447 15 G N 0.352 109.162 108.800 0.017 0.000 2.175 15 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 15 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 15 G C -0.023 174.889 174.900 0.020 0.000 0.982 15 G CA 0.205 45.322 45.100 0.029 0.000 0.641 15 G HN 0.515 nan 8.290 nan 0.000 0.527 16 D N 0.393 120.787 120.400 -0.010 0.000 2.302 16 D HA 0.439 5.078 4.640 -0.000 0.000 0.248 16 D C 0.240 176.509 176.300 -0.052 0.000 1.094 16 D CA -0.341 53.642 54.000 -0.029 0.000 0.897 16 D CB 1.177 41.948 40.800 -0.048 0.000 1.200 16 D HN 0.444 nan 8.370 nan 0.000 0.429 17 Q N 0.805 120.589 119.800 -0.026 0.000 2.259 17 Q HA 0.293 4.632 4.340 -0.000 0.000 0.249 17 Q C -0.552 175.371 176.000 -0.129 0.000 0.914 17 Q CA -0.626 55.168 55.803 -0.015 0.000 0.904 17 Q CB 0.789 29.580 28.738 0.087 0.000 1.213 17 Q HN 0.581 nan 8.270 nan 0.000 0.428 18 K N 2.082 122.362 120.400 -0.200 0.000 2.556 18 K HA 0.416 4.736 4.320 -0.000 0.000 0.274 18 K C -1.298 175.184 176.600 -0.197 0.000 0.966 18 K CA -0.983 55.129 56.287 -0.293 0.000 0.865 18 K CB 1.035 33.126 32.500 -0.682 0.000 1.444 18 K HN 0.451 nan 8.250 nan 0.000 0.433 19 N N 1.722 120.365 118.700 -0.095 0.000 2.498 19 N HA 0.477 5.216 4.740 -0.000 0.000 0.287 19 N C -0.279 175.256 175.510 0.041 0.000 1.097 19 N CA -0.390 52.651 53.050 -0.014 0.000 0.973 19 N CB 1.042 39.550 38.487 0.036 0.000 1.153 19 N HN 0.576 nan 8.380 nan 0.000 0.472 20 I N -1.501 119.074 120.570 0.008 0.000 2.730 20 I HA 0.481 4.651 4.170 -0.000 0.000 0.298 20 I C -0.549 175.596 176.117 0.048 0.000 1.089 20 I CA -1.129 60.201 61.300 0.050 0.000 1.041 20 I CB 1.967 39.937 38.000 -0.050 0.000 1.235 20 I HN 0.152 nan 8.210 nan 0.000 0.423 21 N N 2.597 121.342 118.700 0.075 0.000 2.458 21 N HA 0.499 5.238 4.740 -0.000 0.000 0.270 21 N C -0.456 175.135 175.510 0.135 0.000 1.102 21 N CA -0.065 53.029 53.050 0.074 0.000 0.967 21 N CB 1.231 39.725 38.487 0.011 0.000 1.078 21 N HN 0.832 nan 8.380 nan 0.000 0.471 22 T N -1.560 113.069 114.554 0.125 0.000 2.838 22 T HA 0.579 4.928 4.350 -0.000 0.000 0.292 22 T C -0.493 174.334 174.700 0.212 0.000 1.113 22 T CA -0.826 61.372 62.100 0.164 0.000 1.008 22 T CB 1.746 70.763 68.868 0.248 0.000 1.259 22 T HN 0.173 nan 8.240 nan 0.000 0.520 23 T N 1.284 116.004 114.554 0.277 0.000 2.861 23 T HA 0.536 4.886 4.350 -0.000 0.000 0.287 23 T C -1.927 172.989 174.700 0.360 0.000 1.003 23 T CA -0.485 61.775 62.100 0.266 0.000 0.977 23 T CB 1.124 70.097 68.868 0.175 0.000 0.996 23 T HN 0.638 nan 8.240 nan 0.000 0.448 24 Y N 1.910 122.282 120.300 0.120 0.000 2.341 24 Y HA 0.617 5.167 4.550 -0.000 0.000 0.337 24 Y C -0.051 175.846 175.900 -0.005 0.000 1.014 24 Y CA -0.826 57.227 58.100 -0.078 0.000 1.111 24 Y CB 1.491 39.825 38.460 -0.211 0.000 1.194 24 Y HN 0.571 nan 8.280 nan 0.000 0.462 25 S N 4.691 120.009 115.700 -0.638 0.000 2.689 25 S HA 0.381 4.851 4.470 -0.000 0.000 0.151 25 S C -0.065 174.256 174.600 -0.466 0.000 1.155 25 S CA 0.368 58.254 58.200 -0.523 0.000 1.144 25 S CB -0.499 62.633 63.200 -0.113 0.000 1.526 25 S HN 1.055 nan 8.310 nan 0.000 0.419 26 T N 1.568 115.595 114.554 -0.879 0.000 13.332 26 T HA -0.240 4.110 4.350 -0.000 0.000 0.417 26 T C -0.024 174.397 174.700 -0.466 0.000 1.456 26 T CA 1.708 63.524 62.100 -0.474 0.000 2.379 26 T CB -1.495 67.255 68.868 -0.196 0.000 2.783 26 T HN 0.636 nan 8.240 nan 0.000 0.576 27 Y N -0.098 120.007 120.300 -0.326 0.000 2.545 27 Y HA 0.620 5.170 4.550 -0.001 0.000 0.324 27 Y C 0.006 175.649 175.900 -0.427 0.000 1.220 27 Y CA -0.918 56.973 58.100 -0.348 0.000 1.290 27 Y CB 0.709 38.829 38.460 -0.566 0.000 1.355 27 Y HN 0.286 nan 8.280 nan 0.000 0.516 28 Y N 0.576 120.929 120.300 0.088 0.000 2.326 28 Y HA 0.339 4.889 4.550 -0.001 0.000 0.337 28 Y C -0.991 174.915 175.900 0.010 0.000 1.023 28 Y CA -0.607 57.597 58.100 0.173 0.000 1.143 28 Y CB 0.404 39.007 38.460 0.238 0.000 1.183 28 Y HN 0.371 nan 8.280 nan 0.000 0.485 29 Y N 2.137 122.641 120.300 0.340 0.000 2.487 29 Y HA 0.423 4.973 4.550 -0.001 0.000 0.337 29 Y C -0.202 175.761 175.900 0.104 0.000 1.076 29 Y CA -1.215 57.022 58.100 0.228 0.000 1.115 29 Y CB 1.208 39.739 38.460 0.117 0.000 1.235 29 Y HN 0.375 nan 8.280 nan 0.000 0.468 30 L N 3.350 124.654 121.223 0.135 0.000 2.404 30 L HA 0.226 4.566 4.340 -0.000 0.000 0.277 30 L C -0.372 176.367 176.870 -0.218 0.000 1.184 30 L CA 0.254 54.856 54.840 -0.396 0.000 1.013 30 L CB -0.255 41.369 42.059 -0.724 0.000 1.318 30 L HN 0.558 nan 8.230 nan 0.000 0.435 31 Q N 2.271 122.035 119.800 -0.061 0.000 2.269 31 Q HA 0.188 4.527 4.340 -0.000 0.000 0.263 31 Q C -1.572 174.377 176.000 -0.084 0.000 0.983 31 Q CA -0.694 55.021 55.803 -0.147 0.000 0.777 31 Q CB 2.268 30.913 28.738 -0.156 0.000 1.273 31 Q HN 0.320 nan 8.270 nan 0.000 0.440 32 D N 3.211 123.520 120.400 -0.151 0.000 2.427 32 D HA 0.216 4.855 4.640 -0.000 0.000 0.226 32 D C -0.365 175.796 176.300 -0.232 0.000 1.076 32 D CA -0.255 53.661 54.000 -0.139 0.000 0.849 32 D CB 0.841 41.495 40.800 -0.244 0.000 1.052 32 D HN 0.676 nan 8.370 nan 0.000 0.515 33 N N 1.219 119.832 118.700 -0.146 0.000 2.383 33 N HA -0.038 4.702 4.740 -0.000 0.000 0.192 33 N C 1.285 176.729 175.510 -0.110 0.000 1.141 33 N CA 0.385 53.359 53.050 -0.126 0.000 0.851 33 N CB 0.504 38.958 38.487 -0.056 0.000 0.976 33 N HN 0.440 nan 8.380 nan 0.000 0.465 34 T N -2.290 112.186 114.554 -0.129 0.000 3.081 34 T HA 0.166 4.516 4.350 -0.000 0.000 0.255 34 T C 0.692 175.291 174.700 -0.168 0.000 1.113 34 T CA 0.064 62.098 62.100 -0.110 0.000 1.082 34 T CB 0.188 69.005 68.868 -0.085 0.000 0.939 34 T HN -0.017 nan 8.240 nan 0.000 0.506 35 R N 0.983 121.303 120.500 -0.300 0.000 2.388 35 R HA 0.562 4.902 4.340 -0.000 0.000 0.314 35 R C 1.024 177.022 176.300 -0.502 0.000 0.959 35 R CA -0.101 55.648 56.100 -0.585 0.000 0.851 35 R CB 1.384 31.056 30.300 -1.046 0.000 1.168 35 R HN 0.364 nan 8.270 nan 0.000 0.472 36 G N 2.657 111.324 108.800 -0.221 0.000 2.596 36 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.295 36 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.295 36 G C 0.099 174.978 174.900 -0.035 0.000 1.240 36 G CA 0.352 45.432 45.100 -0.032 0.000 0.985 36 G HN 0.625 nan 8.290 nan 0.000 0.555 37 D N 2.774 123.181 120.400 0.012 0.000 2.336 37 D HA 0.443 5.083 4.640 -0.000 0.000 0.229 37 D C 1.259 177.644 176.300 0.142 0.000 1.061 37 D CA 1.960 56.003 54.000 0.072 0.000 0.875 37 D CB -0.157 40.699 40.800 0.093 0.000 0.904 37 D HN 1.717 nan 8.370 nan 0.000 0.525 38 G N 0.229 109.030 108.800 0.003 0.000 2.539 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 -1.043 173.772 174.900 -0.142 0.000 1.258 38 G CA -0.995 44.003 45.100 -0.169 0.000 0.846 38 G HN 0.101 nan 8.290 nan 0.000 0.647 39 I N 0.428 120.778 120.570 -0.367 0.000 2.436 39 I HA 0.598 4.768 4.170 -0.000 0.000 0.289 39 I C -0.731 175.264 176.117 -0.203 0.000 1.010 39 I CA -0.666 60.554 61.300 -0.133 0.000 1.098 39 I CB 1.602 39.455 38.000 -0.247 0.000 1.266 39 I HN 0.330 nan 8.210 nan 0.000 0.434 40 F N 3.131 123.194 119.950 0.188 0.000 2.518 40 F HA 0.492 5.019 4.527 -0.000 0.000 0.323 40 F C 0.176 176.071 175.800 0.158 0.000 1.129 40 F CA -0.629 57.455 58.000 0.140 0.000 0.920 40 F CB 2.254 41.333 39.000 0.131 0.000 1.160 40 F HN 0.205 nan 8.300 nan 0.000 0.440 41 T N 2.702 117.346 114.554 0.150 0.000 2.807 41 T HA 0.557 4.906 4.350 -0.000 0.000 0.279 41 T C -1.246 173.492 174.700 0.063 0.000 0.993 41 T CA -0.645 61.558 62.100 0.171 0.000 0.970 41 T CB 0.765 69.673 68.868 0.067 0.000 0.950 41 T HN 0.256 nan 8.240 nan 0.000 0.441 42 Y N 0.851 121.331 120.300 0.300 0.000 2.549 42 Y HA 0.512 5.061 4.550 -0.001 0.000 0.339 42 Y C 0.172 176.310 175.900 0.396 0.000 1.053 42 Y CA -1.320 56.970 58.100 0.316 0.000 1.105 42 Y CB 1.232 39.809 38.460 0.196 0.000 1.258 42 Y HN 0.470 nan 8.280 nan 0.000 0.478 43 D N 0.796 121.484 120.400 0.480 0.000 2.329 43 D HA 0.422 5.062 4.640 -0.000 0.000 0.232 43 D C 0.115 176.565 176.300 0.249 0.000 1.088 43 D CA -0.195 54.021 54.000 0.360 0.000 0.835 43 D CB 1.626 42.409 40.800 -0.029 0.000 1.078 43 D HN 0.671 nan 8.370 nan 0.000 0.495 44 A N 3.959 126.932 122.820 0.255 0.000 2.251 44 A HA 0.064 4.384 4.320 -0.000 0.000 0.209 44 A C 0.860 178.514 177.584 0.117 0.000 1.187 44 A CA 0.004 52.154 52.037 0.189 0.000 0.823 44 A CB -0.406 18.742 19.000 0.247 0.000 0.846 44 A HN 0.742 nan 8.150 nan 0.000 0.486 45 K N -1.737 118.699 120.400 0.060 0.000 3.071 45 K HA -0.280 4.040 4.320 -0.000 0.000 0.262 45 K C -0.525 176.026 176.600 -0.083 0.000 0.977 45 K CA 0.679 56.902 56.287 -0.107 0.000 0.721 45 K CB -2.158 30.315 32.500 -0.044 0.000 1.293 45 K HN 0.593 nan 8.250 nan 0.000 0.475 46 Y N -3.369 117.019 120.300 0.148 0.000 4.798 46 Y HA -0.361 4.188 4.550 -0.001 0.000 0.237 46 Y C 0.672 176.561 175.900 -0.019 0.000 1.017 46 Y CA 1.269 59.412 58.100 0.072 0.000 2.010 46 Y CB -2.028 36.469 38.460 0.062 0.000 1.582 46 Y HN 0.370 nan 8.280 nan 0.000 0.621 47 R N -0.436 120.109 120.500 0.076 0.000 2.810 47 R HA 0.644 4.984 4.340 -0.000 0.000 0.245 47 R C 1.290 177.501 176.300 -0.147 0.000 1.168 47 R CA 0.135 56.223 56.100 -0.020 0.000 1.096 47 R CB 0.712 31.021 30.300 0.016 0.000 1.259 47 R HN 0.192 nan 8.270 nan 0.000 0.518 48 T N -3.367 111.090 114.554 -0.162 0.000 3.092 48 T HA 0.024 4.374 4.350 -0.000 0.000 0.258 48 T C 0.615 175.361 174.700 0.075 0.000 1.031 48 T CA -0.426 61.570 62.100 -0.174 0.000 0.925 48 T CB -0.145 68.589 68.868 -0.224 0.000 1.036 48 T HN 0.663 nan 8.240 nan 0.000 0.544 49 T N 1.595 116.174 114.554 0.041 0.000 2.869 49 T HA 0.661 5.011 4.350 -0.000 0.000 0.295 49 T C -0.234 174.499 174.700 0.055 0.000 0.987 49 T CA -0.747 61.378 62.100 0.042 0.000 1.109 49 T CB 0.938 69.816 68.868 0.016 0.000 0.932 49 T HN 0.283 nan 8.240 nan 0.000 0.518 50 L N 3.929 125.161 121.223 0.015 0.000 2.341 50 L HA 0.471 4.810 4.340 -0.000 0.000 0.267 50 L C -1.083 175.718 176.870 -0.114 0.000 1.009 50 L CA -2.178 52.636 54.840 -0.042 0.000 0.819 50 L CB 2.425 44.439 42.059 -0.075 0.000 1.323 50 L HN 0.563 nan 8.230 nan 0.000 0.425 51 P HA 0.203 nan 4.420 nan 0.000 0.251 51 P C 0.508 177.744 177.300 -0.107 0.000 1.223 51 P CA 0.560 63.482 63.100 -0.296 0.000 0.796 51 P CB 0.990 32.171 31.700 -0.865 0.000 1.068 52 G N 0.079 108.870 108.800 -0.015 0.000 2.482 52 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.214 52 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.214 52 G C -0.854 174.176 174.900 0.217 0.000 1.271 52 G CA -0.371 44.795 45.100 0.110 0.000 0.944 52 G HN 0.244 nan 8.290 nan 0.000 0.568 53 S N -0.275 115.575 115.700 0.250 0.000 2.489 53 S HA 0.598 5.068 4.470 -0.000 0.000 0.291 53 S C 0.182 174.946 174.600 0.274 0.000 1.151 53 S CA -0.375 57.962 58.200 0.229 0.000 1.082 53 S CB 1.581 64.814 63.200 0.055 0.000 1.019 53 S HN 1.158 nan 8.310 nan 0.000 0.492 54 L N 4.364 125.687 121.223 0.166 0.000 2.499 54 L HA 0.156 4.495 4.340 -0.000 0.000 0.273 54 L C -0.117 176.834 176.870 0.136 0.000 1.195 54 L CA 0.060 54.823 54.840 -0.128 0.000 0.882 54 L CB 0.144 42.129 42.059 -0.123 0.000 1.133 54 L HN 0.734 nan 8.230 nan 0.000 0.483 55 W N 7.027 128.316 121.300 -0.019 0.000 2.381 55 W HA 0.437 5.098 4.660 0.000 0.000 0.321 55 W C -0.646 175.926 176.519 0.088 0.000 1.407 55 W CA -0.265 57.111 57.345 0.052 0.000 1.274 55 W CB 0.619 30.082 29.460 0.005 0.000 1.310 55 W HN 0.750 nan 8.180 nan 0.000 0.551 56 A N 5.106 127.862 122.820 -0.106 0.000 2.350 56 A HA 0.523 4.843 4.320 -0.000 0.000 0.324 56 A C -1.523 175.982 177.584 -0.132 0.000 1.118 56 A CA -0.580 51.278 52.037 -0.299 0.000 0.783 56 A CB 1.758 20.352 19.000 -0.677 0.000 1.236 56 A HN 0.619 nan 8.150 nan 0.000 0.457 57 D N 0.436 120.874 120.400 0.063 0.000 2.857 57 D HA 0.593 5.233 4.640 -0.000 0.000 0.227 57 D C 0.598 177.066 176.300 0.280 0.000 1.192 57 D CA 0.166 54.247 54.000 0.135 0.000 0.857 57 D CB 1.957 42.773 40.800 0.027 0.000 1.645 57 D HN 0.492 nan 8.370 nan 0.000 0.482 58 A N 2.433 125.385 122.820 0.219 0.000 2.016 58 A HA 0.037 4.356 4.320 -0.000 0.000 0.217 58 A C 1.086 178.792 177.584 0.203 0.000 1.162 58 A CA 1.449 53.614 52.037 0.214 0.000 0.662 58 A CB -0.092 18.980 19.000 0.121 0.000 0.812 58 A HN 0.669 nan 8.150 nan 0.000 0.450 59 D N -3.810 116.608 120.400 0.030 0.000 2.540 59 D HA 0.079 4.719 4.640 -0.000 0.000 0.229 59 D C 0.265 176.304 176.300 -0.436 0.000 1.250 59 D CA 0.022 53.965 54.000 -0.096 0.000 0.817 59 D CB -0.672 40.084 40.800 -0.074 0.000 1.060 59 D HN 0.079 nan 8.370 nan 0.000 0.508 60 N N 0.292 118.627 118.700 -0.608 0.000 2.782 60 N HA -0.192 4.548 4.740 -0.000 0.000 0.251 60 N C -1.164 174.092 175.510 -0.424 0.000 1.101 60 N CA 0.718 53.368 53.050 -0.666 0.000 0.764 60 N CB -1.095 36.729 38.487 -1.104 0.000 1.122 60 N HN 0.556 nan 8.380 nan 0.000 0.561 61 Q N -0.418 119.056 119.800 -0.543 0.000 2.325 61 Q HA 0.392 4.732 4.340 -0.000 0.000 0.270 61 Q C -0.861 174.862 176.000 -0.461 0.000 1.020 61 Q CA -0.404 55.242 55.803 -0.262 0.000 0.785 61 Q CB 0.806 29.565 28.738 0.036 0.000 1.259 61 Q HN 0.221 nan 8.270 nan 0.000 0.452 62 F N 2.374 122.048 119.950 -0.461 0.000 2.449 62 F HA 0.322 4.849 4.527 -0.001 0.000 0.329 62 F C -0.081 175.471 175.800 -0.413 0.000 1.245 62 F CA -0.286 57.532 58.000 -0.303 0.000 1.193 62 F CB 0.374 39.183 39.000 -0.319 0.000 1.425 62 F HN 0.552 nan 8.300 nan 0.000 0.544 63 F N 0.633 120.644 119.950 0.102 0.000 2.653 63 F HA 0.426 4.953 4.527 -0.001 0.000 0.304 63 F C 1.375 177.228 175.800 0.088 0.000 1.092 63 F CA -0.506 57.537 58.000 0.073 0.000 1.279 63 F CB -0.197 38.823 39.000 0.032 0.000 1.044 63 F HN 0.219 nan 8.300 nan 0.000 0.564 64 A N 0.291 123.263 122.820 0.253 0.000 2.407 64 A HA 0.345 4.665 4.320 -0.000 0.000 0.248 64 A C 1.563 179.292 177.584 0.242 0.000 1.082 64 A CA 0.415 52.594 52.037 0.236 0.000 0.785 64 A CB 0.224 19.375 19.000 0.251 0.000 1.020 64 A HN 0.344 nan 8.150 nan 0.000 0.489 65 S N 0.833 116.669 115.700 0.227 0.000 2.423 65 S HA -0.210 4.260 4.470 -0.000 0.000 0.231 65 S C 1.597 176.379 174.600 0.302 0.000 1.014 65 S CA 1.596 59.928 58.200 0.220 0.000 0.965 65 S CB -0.634 62.678 63.200 0.186 0.000 0.785 65 S HN 0.818 nan 8.310 nan 0.000 0.495 66 Y N 2.644 123.089 120.300 0.241 0.000 2.421 66 Y HA -0.023 4.527 4.550 -0.000 0.000 0.292 66 Y C 1.335 177.543 175.900 0.512 0.000 1.136 66 Y CA 1.387 59.699 58.100 0.354 0.000 1.255 66 Y CB -0.285 38.321 38.460 0.242 0.000 0.991 66 Y HN 0.230 nan 8.280 nan 0.000 0.552 67 D N -0.299 120.363 120.400 0.436 0.000 2.234 67 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 67 D C 2.275 178.514 176.300 -0.102 0.000 0.962 67 D CA 0.988 55.128 54.000 0.234 0.000 0.855 67 D CB -0.435 40.533 40.800 0.280 0.000 0.951 67 D HN 0.430 nan 8.370 nan 0.000 0.500 68 A N 2.026 124.833 122.820 -0.021 0.000 1.884 68 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 68 A C -0.197 177.252 177.584 -0.225 0.000 1.197 68 A CA 1.664 53.639 52.037 -0.105 0.000 0.637 68 A CB -1.621 17.369 19.000 -0.016 0.000 0.827 68 A HN 0.200 nan 8.150 nan 0.000 0.450 69 P HA -0.079 nan 4.420 nan 0.000 0.218 69 P C 1.607 178.636 177.300 -0.452 0.000 1.149 69 P CA 1.867 64.765 63.100 -0.337 0.000 0.817 69 P CB -0.149 31.307 31.700 -0.407 0.000 0.785 70 A N -0.572 121.880 122.820 -0.613 0.000 1.897 70 A HA -0.106 4.213 4.320 -0.000 0.000 0.215 70 A C 2.341 179.555 177.584 -0.617 0.000 1.181 70 A CA 1.462 53.044 52.037 -0.758 0.000 0.620 70 A CB -1.633 16.400 19.000 -1.612 0.000 0.821 70 A HN 0.008 nan 8.150 nan 0.000 0.443 71 V N 0.768 120.328 119.914 -0.591 0.000 2.255 71 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 71 V C 2.171 178.039 176.094 -0.377 0.000 1.051 71 V CA 2.463 64.465 62.300 -0.496 0.000 1.018 71 V CB -0.746 30.817 31.823 -0.432 0.000 0.641 71 V HN 0.498 nan 8.190 nan 0.000 0.445 72 D N -0.122 120.045 120.400 -0.389 0.000 2.183 72 D HA -0.042 4.598 4.640 -0.000 0.000 0.203 72 D C 2.197 178.309 176.300 -0.313 0.000 0.969 72 D CA 1.404 55.131 54.000 -0.455 0.000 0.842 72 D CB -0.255 40.360 40.800 -0.308 0.000 0.957 72 D HN 0.428 nan 8.370 nan 0.000 0.484 73 A N 0.266 122.905 122.820 -0.303 0.000 1.902 73 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 73 A C 2.055 179.617 177.584 -0.036 0.000 1.181 73 A CA 1.845 53.740 52.037 -0.237 0.000 0.623 73 A CB -0.819 18.009 19.000 -0.287 0.000 0.818 73 A HN 0.283 nan 8.150 nan 0.000 0.443 74 H N -2.558 116.398 119.070 -0.189 0.000 2.357 74 H HA -0.131 4.425 4.556 -0.000 0.000 0.301 74 H C 1.823 177.088 175.328 -0.104 0.000 1.082 74 H CA 2.093 58.055 56.048 -0.143 0.000 1.342 74 H CB -0.339 29.267 29.762 -0.260 0.000 1.389 74 H HN 0.572 nan 8.280 nan 0.000 0.511 75 Y N -0.642 119.504 120.300 -0.257 0.000 2.220 75 Y HA -0.210 4.340 4.550 -0.001 0.000 0.291 75 Y C 1.459 177.263 175.900 -0.160 0.000 1.129 75 Y CA 1.392 59.315 58.100 -0.295 0.000 1.161 75 Y CB -0.289 37.916 38.460 -0.425 0.000 0.997 75 Y HN 0.206 nan 8.280 nan 0.000 0.522 76 Y N -0.410 119.933 120.300 0.071 0.000 2.439 76 Y HA 0.033 4.582 4.550 -0.000 0.000 0.292 76 Y C 2.466 178.376 175.900 0.018 0.000 1.130 76 Y CA 0.314 58.439 58.100 0.041 0.000 1.254 76 Y CB -1.194 37.314 38.460 0.080 0.000 1.000 76 Y HN 0.250 nan 8.280 nan 0.000 0.554 77 A N -0.022 122.882 122.820 0.140 0.000 1.930 77 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 77 A C 2.631 180.253 177.584 0.063 0.000 1.175 77 A CA 1.616 53.730 52.037 0.129 0.000 0.627 77 A CB -1.273 17.793 19.000 0.110 0.000 0.815 77 A HN 0.425 nan 8.150 nan 0.000 0.443 78 G N -0.564 108.176 108.800 -0.100 0.000 2.402 78 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.216 78 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.216 78 G C 1.480 176.374 174.900 -0.009 0.000 1.162 78 G CA 1.173 46.193 45.100 -0.134 0.000 0.777 78 G HN 0.299 nan 8.290 nan 0.000 0.539 79 V N 1.122 121.009 119.914 -0.044 0.000 2.343 79 V HA -0.175 3.944 4.120 -0.000 0.000 0.247 79 V C 3.148 179.360 176.094 0.197 0.000 1.051 79 V CA 2.321 64.681 62.300 0.100 0.000 1.036 79 V CB -0.913 30.996 31.823 0.142 0.000 0.654 79 V HN 0.381 nan 8.190 nan 0.000 0.451 80 T N -0.836 113.834 114.554 0.193 0.000 2.746 80 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 80 T C 1.746 176.632 174.700 0.310 0.000 1.039 80 T CA 1.996 64.236 62.100 0.233 0.000 1.142 80 T CB -0.396 68.623 68.868 0.252 0.000 0.866 80 T HN 0.586 nan 8.240 nan 0.000 0.444 81 Y N 2.458 122.846 120.300 0.148 0.000 2.128 81 Y HA -0.204 4.345 4.550 -0.000 0.000 0.284 81 Y C 1.983 177.929 175.900 0.076 0.000 1.154 81 Y CA 1.600 59.769 58.100 0.116 0.000 1.149 81 Y CB -0.418 38.066 38.460 0.040 0.000 0.976 81 Y HN 0.118 nan 8.280 nan 0.000 0.505 82 D N -0.855 119.692 120.400 0.244 0.000 2.117 82 D HA -0.231 4.408 4.640 -0.000 0.000 0.197 82 D C 1.912 178.136 176.300 -0.126 0.000 0.987 82 D CA 1.665 55.737 54.000 0.119 0.000 0.829 82 D CB -0.874 40.060 40.800 0.224 0.000 0.961 82 D HN 0.535 nan 8.370 nan 0.000 0.460 83 Y N 0.491 120.565 120.300 -0.377 0.000 2.097 83 Y HA -0.329 4.221 4.550 -0.000 0.000 0.282 83 Y C 2.113 177.685 175.900 -0.548 0.000 1.152 83 Y CA 1.641 59.228 58.100 -0.856 0.000 1.136 83 Y CB -0.730 37.238 38.460 -0.821 0.000 0.975 83 Y HN -0.050 nan 8.280 nan 0.000 0.498 84 Y N 0.741 120.836 120.300 -0.341 0.000 2.224 84 Y HA -0.198 4.352 4.550 -0.000 0.000 0.289 84 Y C 2.679 178.294 175.900 -0.475 0.000 1.146 84 Y CA 2.055 59.913 58.100 -0.403 0.000 1.182 84 Y CB -0.474 37.850 38.460 -0.226 0.000 0.983 84 Y HN 0.176 nan 8.280 nan 0.000 0.524 85 K N 0.045 120.239 120.400 -0.344 0.000 2.007 85 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 85 K C 1.686 178.112 176.600 -0.290 0.000 1.047 85 K CA 1.664 57.749 56.287 -0.337 0.000 0.937 85 K CB -0.088 32.176 32.500 -0.394 0.000 0.718 85 K HN 0.172 nan 8.250 nan 0.000 0.438 86 N N 0.216 118.737 118.700 -0.298 0.000 2.216 86 N HA -0.089 4.651 4.740 -0.000 0.000 0.183 86 N C 1.732 177.030 175.510 -0.354 0.000 1.017 86 N CA 1.063 53.970 53.050 -0.239 0.000 0.861 86 N CB 0.080 38.495 38.487 -0.121 0.000 0.986 86 N HN 0.050 nan 8.380 nan 0.000 0.428 87 V N 0.111 119.645 119.914 -0.632 0.000 2.575 87 V HA -0.026 4.094 4.120 -0.000 0.000 0.242 87 V C 1.176 176.728 176.094 -0.904 0.000 1.045 87 V CA 1.083 62.886 62.300 -0.828 0.000 1.065 87 V CB -0.225 30.813 31.823 -1.309 0.000 0.717 87 V HN 0.353 nan 8.190 nan 0.000 0.467 88 H N -0.669 118.044 119.070 -0.595 0.000 2.893 88 H HA 0.283 4.838 4.556 -0.000 0.000 0.270 88 H C 0.882 175.966 175.328 -0.407 0.000 1.095 88 H CA 0.051 55.726 56.048 -0.623 0.000 1.186 88 H CB 0.001 29.068 29.762 -1.157 0.000 1.562 88 H HN 0.478 nan 8.280 nan 0.000 0.536 89 N N 1.444 120.001 118.700 -0.239 0.000 2.740 89 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 89 N C -0.222 175.216 175.510 -0.120 0.000 1.062 89 N CA 0.101 53.058 53.050 -0.154 0.000 0.704 89 N CB -0.295 38.131 38.487 -0.102 0.000 0.968 89 N HN 0.364 nan 8.380 nan 0.000 0.547 90 R N 1.119 121.532 120.500 -0.145 0.000 2.437 90 R HA 0.408 4.747 4.340 -0.000 0.000 0.310 90 R C -0.430 175.740 176.300 -0.216 0.000 0.955 90 R CA -0.588 55.444 56.100 -0.114 0.000 0.851 90 R CB 0.845 31.118 30.300 -0.046 0.000 1.161 90 R HN 0.161 nan 8.270 nan 0.000 0.446 91 L N 4.321 125.425 121.223 -0.199 0.000 2.282 91 L HA 0.228 4.568 4.340 -0.000 0.000 0.287 91 L C 0.437 177.168 176.870 -0.230 0.000 1.075 91 L CA 0.079 54.780 54.840 -0.231 0.000 0.839 91 L CB 0.972 42.968 42.059 -0.105 0.000 1.219 91 L HN 0.985 nan 8.230 nan 0.000 0.434 92 S N 2.017 117.540 115.700 -0.296 0.000 3.513 92 S HA -0.299 4.171 4.470 -0.000 0.000 0.636 92 S C 0.800 175.206 174.600 -0.324 0.000 2.452 92 S CA 1.141 59.230 58.200 -0.184 0.000 2.644 92 S CB -0.438 62.671 63.200 -0.151 0.000 0.331 92 S HN 0.709 nan 8.310 nan 0.000 1.787 93 Y N 0.996 121.144 120.300 -0.254 0.000 2.395 93 Y HA 0.220 4.770 4.550 -0.000 0.000 0.293 93 Y C 1.840 177.465 175.900 -0.458 0.000 1.123 93 Y CA 1.238 59.106 58.100 -0.385 0.000 1.227 93 Y CB -0.587 37.635 38.460 -0.397 0.000 1.012 93 Y HN 0.603 nan 8.280 nan 0.000 0.552 94 D N -0.540 119.372 120.400 -0.813 0.000 2.350 94 D HA 0.147 4.787 4.640 -0.000 0.000 0.213 94 D C 1.829 177.917 176.300 -0.354 0.000 1.031 94 D CA 0.607 54.149 54.000 -0.763 0.000 0.861 94 D CB -0.095 40.110 40.800 -0.993 0.000 0.926 94 D HN 0.518 nan 8.370 nan 0.000 0.520 95 G N 0.910 109.529 108.800 -0.302 0.000 2.176 95 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.253 95 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.253 95 G C 0.546 175.355 174.900 -0.152 0.000 0.979 95 G CA 0.270 45.265 45.100 -0.175 0.000 0.641 95 G HN 0.506 nan 8.290 nan 0.000 0.530 96 N N 0.564 119.146 118.700 -0.196 0.000 2.377 96 N HA 0.172 4.912 4.740 -0.000 0.000 0.259 96 N C 0.518 175.955 175.510 -0.121 0.000 1.332 96 N CA 0.303 53.277 53.050 -0.127 0.000 0.877 96 N CB -0.619 37.806 38.487 -0.104 0.000 1.299 96 N HN 0.444 nan 8.380 nan 0.000 0.501 97 N N -0.470 118.153 118.700 -0.129 0.000 2.776 97 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 97 N C -0.523 174.926 175.510 -0.101 0.000 1.111 97 N CA 0.386 53.408 53.050 -0.047 0.000 0.711 97 N CB -0.817 37.682 38.487 0.020 0.000 1.065 97 N HN 0.396 nan 8.380 nan 0.000 0.556 98 A N 0.345 122.995 122.820 -0.283 0.000 2.561 98 A HA 0.464 4.784 4.320 -0.000 0.000 0.234 98 A C 1.016 178.547 177.584 -0.087 0.000 1.055 98 A CA 0.602 52.475 52.037 -0.275 0.000 0.756 98 A CB 0.272 18.876 19.000 -0.659 0.000 0.986 98 A HN 0.524 nan 8.150 nan 0.000 0.505 99 A N 1.963 124.843 122.820 0.100 0.000 2.462 99 A HA 0.492 4.812 4.320 -0.000 0.000 0.243 99 A C 0.095 177.918 177.584 0.398 0.000 1.076 99 A CA -0.021 52.181 52.037 0.274 0.000 0.773 99 A CB -0.163 19.043 19.000 0.342 0.000 1.010 99 A HN 0.729 nan 8.150 nan 0.000 0.493 100 I N 2.486 123.310 120.570 0.422 0.000 2.321 100 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 100 I C 0.407 176.808 176.117 0.473 0.000 0.998 100 I CA -0.065 61.523 61.300 0.479 0.000 1.227 100 I CB 1.204 39.425 38.000 0.368 0.000 1.368 100 I HN 0.673 nan 8.210 nan 0.000 0.466 101 R N 4.185 124.947 120.500 0.437 0.000 2.562 101 R HA 0.698 5.038 4.340 -0.000 0.000 0.298 101 R C -1.074 175.435 176.300 0.349 0.000 0.961 101 R CA -0.644 55.722 56.100 0.443 0.000 0.881 101 R CB 2.339 32.821 30.300 0.303 0.000 1.159 101 R HN 0.533 nan 8.270 nan 0.000 0.450 102 S N 0.469 116.420 115.700 0.417 0.000 2.548 102 S HA 0.490 4.960 4.470 -0.000 0.000 0.286 102 S C -0.979 173.837 174.600 0.359 0.000 1.098 102 S CA -0.772 57.626 58.200 0.331 0.000 0.930 102 S CB 2.233 65.686 63.200 0.421 0.000 1.070 102 S HN 0.468 nan 8.310 nan 0.000 0.480 103 S N 1.526 117.358 115.700 0.220 0.000 2.482 103 S HA 0.770 5.240 4.470 -0.000 0.000 0.303 103 S C -0.108 174.644 174.600 0.252 0.000 1.091 103 S CA -0.767 57.583 58.200 0.249 0.000 1.057 103 S CB 1.481 64.753 63.200 0.121 0.000 1.031 103 S HN 0.708 nan 8.310 nan 0.000 0.485 104 V N -0.116 119.946 119.914 0.245 0.000 3.166 104 V HA 0.674 4.794 4.120 -0.000 0.000 0.317 104 V C -0.091 176.092 176.094 0.148 0.000 1.136 104 V CA -0.818 61.558 62.300 0.127 0.000 1.035 104 V CB 0.777 32.520 31.823 -0.134 0.000 1.110 104 V HN 0.980 nan 8.190 nan 0.000 0.450 105 H N -1.428 117.753 119.070 0.184 0.000 2.826 105 H HA -0.206 4.350 4.556 -0.000 0.000 0.306 105 H C -0.584 174.890 175.328 0.243 0.000 1.235 105 H CA 1.169 57.313 56.048 0.161 0.000 1.150 105 H CB -1.758 27.942 29.762 -0.103 0.000 1.409 105 H HN 0.932 nan 8.280 nan 0.000 0.420 106 Y N 1.186 121.620 120.300 0.223 0.000 2.393 106 Y HA 0.351 4.901 4.550 0.000 0.000 0.338 106 Y C 1.123 177.106 175.900 0.138 0.000 1.029 106 Y CA 1.080 59.255 58.100 0.126 0.000 1.239 106 Y CB 0.612 39.083 38.460 0.018 0.000 1.170 106 Y HN 0.521 nan 8.280 nan 0.000 0.515 107 S N 3.688 119.179 115.700 -0.349 0.000 3.387 107 S HA -0.260 4.210 4.470 -0.000 0.000 0.633 107 S C -0.929 173.716 174.600 0.076 0.000 2.641 107 S CA 0.868 58.902 58.200 -0.277 0.000 2.931 107 S CB -0.719 62.140 63.200 -0.568 0.000 0.327 107 S HN 0.880 nan 8.310 nan 0.000 1.716 108 Q N 0.158 119.993 119.800 0.059 0.000 2.321 108 Q HA 0.514 4.853 4.340 -0.000 0.000 0.270 108 Q C 0.503 176.576 176.000 0.121 0.000 1.032 108 Q CA -0.036 55.806 55.803 0.064 0.000 0.784 108 Q CB 1.584 30.302 28.738 -0.033 0.000 1.264 108 Q HN 1.791 nan 8.270 nan 0.000 0.448 109 G N 1.953 110.839 108.800 0.143 0.000 2.249 109 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.273 109 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.273 109 G C -0.701 174.332 174.900 0.221 0.000 1.036 109 G CA 0.318 45.510 45.100 0.153 0.000 0.824 109 G HN 0.596 nan 8.290 nan 0.000 0.504 110 Y N 1.040 121.421 120.300 0.135 0.000 2.383 110 Y HA 0.484 5.034 4.550 -0.000 0.000 0.344 110 Y C 0.573 176.551 175.900 0.130 0.000 0.986 110 Y CA -1.450 56.741 58.100 0.151 0.000 1.175 110 Y CB 0.696 39.289 38.460 0.222 0.000 1.152 110 Y HN 0.110 nan 8.280 nan 0.000 0.511 111 N N 5.609 124.104 118.700 -0.341 0.000 2.802 111 N HA 0.057 4.797 4.740 -0.000 0.000 0.288 111 N C -0.896 174.230 175.510 -0.639 0.000 1.268 111 N CA 0.138 53.011 53.050 -0.295 0.000 1.035 111 N CB -0.523 38.008 38.487 0.074 0.000 1.353 111 N HN 0.619 nan 8.380 nan 0.000 0.522 112 N N -0.224 118.070 118.700 -0.677 0.000 3.116 112 N HA 0.647 5.387 4.740 -0.000 0.000 0.244 112 N C -1.948 173.537 175.510 -0.042 0.000 1.485 112 N CA -0.512 52.270 53.050 -0.447 0.000 0.884 112 N CB 1.502 39.724 38.487 -0.441 0.000 1.415 112 N HN 0.055 nan 8.380 nan 0.000 0.524 113 A N 0.409 123.267 122.820 0.063 0.000 2.549 113 A HA 0.803 5.123 4.320 -0.000 0.000 0.297 113 A C -1.792 175.884 177.584 0.153 0.000 1.061 113 A CA -0.529 51.528 52.037 0.034 0.000 0.690 113 A CB 0.624 19.616 19.000 -0.013 0.000 1.287 113 A HN 0.711 nan 8.150 nan 0.000 0.402 114 F N -1.392 118.470 119.950 -0.147 0.000 2.719 114 F HA 0.675 5.202 4.527 -0.001 0.000 0.309 114 F C -1.149 174.634 175.800 -0.028 0.000 1.138 114 F CA -1.438 56.546 58.000 -0.027 0.000 0.943 114 F CB 1.013 39.988 39.000 -0.041 0.000 1.304 114 F HN 0.792 nan 8.300 nan 0.000 0.445 115 W N 5.226 126.587 121.300 0.102 0.000 2.331 115 W HA 0.285 4.945 4.660 0.000 0.000 0.306 115 W C -0.417 176.152 176.519 0.083 0.000 1.162 115 W CA -0.494 56.858 57.345 0.012 0.000 1.232 115 W CB 1.511 31.020 29.460 0.082 0.000 1.235 115 W HN 0.849 nan 8.180 nan 0.000 0.479 116 N N 4.259 122.613 118.700 -0.576 0.000 2.268 116 N HA 0.125 4.865 4.740 -0.000 0.000 0.204 116 N C 1.106 176.238 175.510 -0.630 0.000 1.124 116 N CA 0.519 53.352 53.050 -0.361 0.000 0.838 116 N CB 0.266 38.656 38.487 -0.163 0.000 0.994 116 N HN 0.775 nan 8.380 nan 0.000 0.489 117 G N -1.110 106.979 108.800 -1.185 0.000 2.254 117 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.225 117 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.225 117 G C 0.848 175.389 174.900 -0.598 0.000 1.003 117 G CA 0.367 45.134 45.100 -0.554 0.000 0.622 117 G HN 0.430 nan 8.290 nan 0.000 0.507 118 S N -0.006 115.127 115.700 -0.944 0.000 2.691 118 S HA 0.406 4.876 4.470 -0.000 0.000 0.258 118 S C 0.311 174.454 174.600 -0.762 0.000 1.078 118 S CA 0.982 58.836 58.200 -0.577 0.000 1.000 118 S CB 0.969 63.985 63.200 -0.306 0.000 0.942 118 S HN 1.075 nan 8.310 nan 0.000 0.521 119 E N -0.214 119.351 120.200 -1.058 0.000 2.439 119 E HA 0.467 4.816 4.350 -0.000 0.000 0.279 119 E C -1.432 174.921 176.600 -0.411 0.000 1.077 119 E CA -0.995 55.105 56.400 -0.499 0.000 0.849 119 E CB 0.576 30.125 29.700 -0.251 0.000 1.408 119 E HN -0.136 nan 8.360 nan 0.000 0.457 120 M N 1.375 120.937 119.600 -0.064 0.000 2.277 120 M HA 0.464 4.943 4.480 -0.000 0.000 0.350 120 M C -0.813 175.218 176.300 -0.449 0.000 1.180 120 M CA -0.867 54.328 55.300 -0.176 0.000 1.103 120 M CB 1.335 33.929 32.600 -0.009 0.000 1.577 120 M HN 0.506 nan 8.290 nan 0.000 0.459 121 V N 3.868 123.268 119.914 -0.855 0.000 2.638 121 V HA 0.463 4.582 4.120 -0.000 0.000 0.306 121 V C -1.517 174.036 176.094 -0.902 0.000 1.052 121 V CA -0.746 60.984 62.300 -0.949 0.000 0.885 121 V CB 1.960 32.774 31.823 -1.681 0.000 0.999 121 V HN 0.706 nan 8.190 nan 0.000 0.424 122 Y N 1.873 122.058 120.300 -0.192 0.000 2.361 122 Y HA 0.721 5.270 4.550 -0.001 0.000 0.337 122 Y C 0.791 176.784 175.900 0.156 0.000 0.965 122 Y CA -0.448 57.643 58.100 -0.015 0.000 1.091 122 Y CB 2.253 40.706 38.460 -0.010 0.000 1.182 122 Y HN 0.772 nan 8.280 nan 0.000 0.450 123 G N 1.021 110.085 108.800 0.440 0.000 2.562 123 G HA2 0.137 4.097 3.960 -0.000 0.000 0.275 123 G HA3 0.137 4.097 3.960 -0.000 0.000 0.275 123 G C 0.080 175.171 174.900 0.319 0.000 1.196 123 G CA -0.477 44.939 45.100 0.525 0.000 0.908 123 G HN 0.676 nan 8.290 nan 0.000 0.524 124 D N -0.266 120.326 120.400 0.320 0.000 2.340 124 D HA 0.232 4.871 4.640 -0.000 0.000 0.220 124 D C 1.579 178.008 176.300 0.215 0.000 1.039 124 D CA 1.245 55.398 54.000 0.256 0.000 0.866 124 D CB 0.250 41.254 40.800 0.341 0.000 0.913 124 D HN 0.899 nan 8.370 nan 0.000 0.523 125 G N 2.091 111.012 108.800 0.203 0.000 2.814 125 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.677 125 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.677 125 G C 0.131 175.143 174.900 0.186 0.000 1.429 125 G CA -0.005 45.219 45.100 0.207 0.000 0.868 125 G HN 0.175 nan 8.290 nan 0.000 0.553 126 D N -0.819 119.682 120.400 0.169 0.000 2.349 126 D HA 0.402 5.041 4.640 -0.000 0.000 0.214 126 D C 1.878 178.232 176.300 0.091 0.000 1.063 126 D CA 1.198 55.267 54.000 0.115 0.000 0.847 126 D CB 0.032 40.886 40.800 0.091 0.000 0.933 126 D HN 2.175 nan 8.370 nan 0.000 0.513 127 G N -0.215 108.648 108.800 0.104 0.000 2.195 127 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.246 127 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.246 127 G C 1.012 175.929 174.900 0.029 0.000 0.984 127 G CA 0.428 45.572 45.100 0.073 0.000 0.633 127 G HN 0.397 nan 8.290 nan 0.000 0.525 128 Q N -1.242 118.563 119.800 0.009 0.000 2.619 128 Q HA 0.099 4.439 4.340 -0.000 0.000 0.230 128 Q C 2.528 178.446 176.000 -0.135 0.000 0.871 128 Q CA 1.115 56.888 55.803 -0.050 0.000 0.934 128 Q CB 0.294 29.010 28.738 -0.038 0.000 1.183 128 Q HN 0.457 nan 8.270 nan 0.000 0.631 129 T N 0.236 114.722 114.554 -0.113 0.000 2.851 129 T HA 0.081 4.430 4.350 -0.000 0.000 0.262 129 T C 0.034 174.479 174.700 -0.425 0.000 1.043 129 T CA 1.017 62.947 62.100 -0.282 0.000 1.140 129 T CB 0.098 68.928 68.868 -0.063 0.000 0.872 129 T HN -0.049 nan 8.240 nan 0.000 0.446 130 F N -0.198 119.740 119.950 -0.020 0.000 2.626 130 F HA 0.560 5.086 4.527 -0.001 0.000 0.311 130 F C -0.379 175.445 175.800 0.040 0.000 1.088 130 F CA -1.810 56.210 58.000 0.034 0.000 0.949 130 F CB 1.541 40.589 39.000 0.080 0.000 1.322 130 F HN -0.051 nan 8.300 nan 0.000 0.461 131 I N -0.667 120.070 120.570 0.277 0.000 3.062 131 I HA 0.678 4.848 4.170 -0.000 0.000 0.316 131 I C -2.687 173.547 176.117 0.195 0.000 1.041 131 I CA -2.912 58.501 61.300 0.188 0.000 1.069 131 I CB 1.298 39.373 38.000 0.126 0.000 1.300 131 I HN 0.218 nan 8.210 nan 0.000 0.518 132 P HA 0.002 nan 4.420 nan 0.000 0.258 132 P C 0.259 177.608 177.300 0.082 0.000 1.172 132 P CA 0.313 63.475 63.100 0.103 0.000 0.762 132 P CB 0.336 32.066 31.700 0.050 0.000 0.764 133 L N 3.146 124.425 121.223 0.093 0.000 2.376 133 L HA -0.137 4.203 4.340 -0.000 0.000 0.219 133 L C 2.086 179.008 176.870 0.086 0.000 1.133 133 L CA 1.651 56.555 54.840 0.106 0.000 0.816 133 L CB -0.865 41.251 42.059 0.095 0.000 0.933 133 L HN 0.362 nan 8.230 nan 0.000 0.449 134 S N -1.447 114.172 115.700 -0.134 0.000 2.603 134 S HA -0.004 4.466 4.470 -0.000 0.000 0.229 134 S C 1.919 176.508 174.600 -0.018 0.000 0.972 134 S CA 0.474 58.459 58.200 -0.359 0.000 0.935 134 S CB -0.564 62.128 63.200 -0.847 0.000 0.769 134 S HN 0.381 nan 8.310 nan 0.000 0.536 135 G N 0.990 109.815 108.800 0.042 0.000 2.848 135 G HA2 0.366 4.326 3.960 -0.000 0.000 0.208 135 G HA3 0.366 4.326 3.960 -0.000 0.000 0.208 135 G C 0.509 175.496 174.900 0.144 0.000 1.152 135 G CA 0.083 45.265 45.100 0.137 0.000 0.789 135 G HN 0.658 nan 8.290 nan 0.000 0.531 136 G N 0.041 108.887 108.800 0.076 0.000 2.377 136 G HA2 0.422 4.382 3.960 -0.000 0.000 0.316 136 G HA3 0.422 4.382 3.960 -0.000 0.000 0.316 136 G C 0.680 175.488 174.900 -0.152 0.000 1.115 136 G CA -0.665 44.428 45.100 -0.013 0.000 0.952 136 G HN 0.145 nan 8.290 nan 0.000 0.441 137 I N 1.940 122.256 120.570 -0.423 0.000 2.394 137 I HA -0.132 4.038 4.170 -0.000 0.000 0.251 137 I C 2.177 178.155 176.117 -0.231 0.000 1.136 137 I CA 1.592 62.521 61.300 -0.618 0.000 1.425 137 I CB 0.202 37.669 38.000 -0.889 0.000 1.079 137 I HN 0.585 nan 8.210 nan 0.000 0.425 138 D N 0.314 120.625 120.400 -0.148 0.000 2.178 138 D HA -0.164 4.476 4.640 -0.000 0.000 0.202 138 D C 2.084 178.408 176.300 0.040 0.000 0.974 138 D CA 1.121 55.086 54.000 -0.058 0.000 0.841 138 D CB -0.932 39.830 40.800 -0.064 0.000 0.953 138 D HN 0.275 nan 8.370 nan 0.000 0.478 139 V N 0.685 120.624 119.914 0.041 0.000 2.261 139 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 139 V C 2.829 179.048 176.094 0.209 0.000 1.047 139 V CA 1.337 63.699 62.300 0.104 0.000 1.015 139 V CB -0.428 31.458 31.823 0.105 0.000 0.642 139 V HN 0.130 nan 8.190 nan 0.000 0.446 140 V N 0.351 120.390 119.914 0.210 0.000 2.282 140 V HA -0.313 3.807 4.120 -0.000 0.000 0.249 140 V C 2.663 178.898 176.094 0.234 0.000 1.057 140 V CA 2.356 64.836 62.300 0.300 0.000 1.032 140 V CB -1.115 30.863 31.823 0.259 0.000 0.645 140 V HN 0.581 nan 8.190 nan 0.000 0.447 141 A N -1.083 121.827 122.820 0.151 0.000 1.968 141 A HA -0.232 4.087 4.320 -0.000 0.000 0.217 141 A C 2.051 179.726 177.584 0.150 0.000 1.169 141 A CA 1.843 53.962 52.037 0.137 0.000 0.638 141 A CB -0.807 18.219 19.000 0.044 0.000 0.812 141 A HN 0.800 nan 8.150 nan 0.000 0.446 142 H N -0.346 118.756 119.070 0.054 0.000 2.321 142 H HA -0.111 4.445 4.556 -0.000 0.000 0.300 142 H C 1.942 177.258 175.328 -0.020 0.000 1.087 142 H CA 1.879 57.936 56.048 0.014 0.000 1.319 142 H CB 0.129 29.918 29.762 0.045 0.000 1.379 142 H HN 0.343 nan 8.280 nan 0.000 0.501 143 E N 0.571 120.978 120.200 0.344 0.000 2.072 143 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 143 E C 2.510 179.191 176.600 0.136 0.000 0.985 143 E CA 0.709 57.320 56.400 0.352 0.000 0.801 143 E CB -0.207 29.696 29.700 0.338 0.000 0.750 143 E HN 0.553 nan 8.360 nan 0.000 0.452 144 L N 0.794 122.064 121.223 0.078 0.000 2.275 144 L HA -0.112 4.227 4.340 -0.000 0.000 0.215 144 L C 2.233 178.972 176.870 -0.218 0.000 1.119 144 L CA 0.983 55.769 54.840 -0.090 0.000 0.790 144 L CB -0.315 41.781 42.059 0.061 0.000 0.919 144 L HN 0.087 nan 8.230 nan 0.000 0.443 145 T N -2.368 112.112 114.554 -0.123 0.000 2.951 145 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 145 T C 1.746 176.297 174.700 -0.249 0.000 1.073 145 T CA 0.679 62.687 62.100 -0.153 0.000 1.134 145 T CB -0.211 68.644 68.868 -0.021 0.000 0.884 145 T HN 0.330 nan 8.240 nan 0.000 0.479 146 H N 1.169 120.125 119.070 -0.189 0.000 2.387 146 H HA 0.123 4.679 4.556 -0.000 0.000 0.299 146 H C 2.561 177.654 175.328 -0.390 0.000 1.090 146 H CA 1.249 57.213 56.048 -0.139 0.000 1.332 146 H CB -0.488 29.328 29.762 0.091 0.000 1.386 146 H HN 0.402 nan 8.280 nan 0.000 0.516 147 A N 0.540 122.850 122.820 -0.851 0.000 1.902 147 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 147 A C 2.846 180.248 177.584 -0.303 0.000 1.181 147 A CA 1.492 52.841 52.037 -1.146 0.000 0.623 147 A CB -0.809 16.858 19.000 -2.223 0.000 0.818 147 A HN 0.209 nan 8.150 nan 0.000 0.443 148 V N -0.236 119.505 119.914 -0.288 0.000 2.255 148 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 148 V C 2.746 178.803 176.094 -0.062 0.000 1.051 148 V CA 2.557 64.751 62.300 -0.177 0.000 1.018 148 V CB -1.364 30.233 31.823 -0.377 0.000 0.641 148 V HN 0.599 nan 8.190 nan 0.000 0.445 149 T N -0.503 114.008 114.554 -0.071 0.000 2.759 149 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 149 T C 1.644 176.354 174.700 0.018 0.000 1.042 149 T CA 1.706 63.793 62.100 -0.022 0.000 1.140 149 T CB -0.415 68.456 68.868 0.006 0.000 0.864 149 T HN 0.466 nan 8.240 nan 0.000 0.455 150 D N 0.140 120.577 120.400 0.062 0.000 2.144 150 D HA -0.052 4.588 4.640 -0.000 0.000 0.199 150 D C 1.490 177.756 176.300 -0.056 0.000 0.984 150 D CA 1.084 55.117 54.000 0.055 0.000 0.834 150 D CB -0.269 40.605 40.800 0.123 0.000 0.955 150 D HN 0.485 nan 8.370 nan 0.000 0.465 151 Y N 0.094 120.415 120.300 0.035 0.000 2.546 151 Y HA -0.002 4.548 4.550 -0.001 0.000 0.287 151 Y C 2.102 177.992 175.900 -0.016 0.000 1.158 151 Y CA 0.847 58.969 58.100 0.037 0.000 1.307 151 Y CB 0.213 38.709 38.460 0.060 0.000 1.036 151 Y HN 0.050 nan 8.280 nan 0.000 0.532 152 T N -4.620 109.970 114.554 0.059 0.000 3.330 152 T HA 0.321 4.671 4.350 -0.000 0.000 0.185 152 T C 2.125 176.802 174.700 -0.038 0.000 0.874 152 T CA 0.367 62.456 62.100 -0.018 0.000 1.268 152 T CB -0.787 68.024 68.868 -0.095 0.000 1.866 152 T HN -0.082 nan 8.240 nan 0.000 0.395 153 A N 1.161 123.950 122.820 -0.052 0.000 1.972 153 A HA 0.405 4.725 4.320 -0.000 0.000 0.219 153 A C 2.154 179.721 177.584 -0.028 0.000 1.169 153 A CA 1.690 53.703 52.037 -0.039 0.000 0.635 153 A CB -1.699 17.282 19.000 -0.032 0.000 0.810 153 A HN 2.032 nan 8.150 nan 0.000 0.446 154 G N -1.214 107.570 108.800 -0.026 0.000 2.246 154 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.273 154 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.273 154 G C -0.012 174.867 174.900 -0.035 0.000 1.055 154 G CA 0.222 45.310 45.100 -0.021 0.000 0.851 154 G HN 0.522 nan 8.290 nan 0.000 0.500 155 L N 0.712 121.892 121.223 -0.071 0.000 2.584 155 L HA 0.238 4.578 4.340 -0.000 0.000 0.272 155 L C 1.832 178.600 176.870 -0.171 0.000 1.195 155 L CA -0.196 54.584 54.840 -0.100 0.000 0.920 155 L CB 0.259 42.253 42.059 -0.108 0.000 1.173 155 L HN 0.447 nan 8.230 nan 0.000 0.489 156 I N 0.200 120.724 120.570 -0.075 0.000 2.938 156 I HA -0.013 4.156 4.170 -0.000 0.000 0.285 156 I C -0.312 175.761 176.117 -0.074 0.000 1.182 156 I CA -0.232 61.058 61.300 -0.016 0.000 1.388 156 I CB 0.281 38.304 38.000 0.039 0.000 1.390 156 I HN 0.376 nan 8.210 nan 0.000 0.600 157 Y N 3.691 124.002 120.300 0.019 0.000 2.994 157 Y HA 0.239 4.789 4.550 -0.000 0.000 0.393 157 Y C 0.289 176.198 175.900 0.016 0.000 1.118 157 Y CA -0.184 57.922 58.100 0.011 0.000 1.906 157 Y CB -0.521 37.931 38.460 -0.014 0.000 1.925 157 Y HN 0.602 nan 8.280 nan 0.000 0.446 158 Q N -1.606 118.252 119.800 0.096 0.000 2.578 158 Q HA 0.386 4.726 4.340 -0.000 0.000 0.284 158 Q C -0.587 175.444 176.000 0.051 0.000 0.960 158 Q CA -1.165 54.687 55.803 0.081 0.000 0.809 158 Q CB 1.421 30.205 28.738 0.077 0.000 1.462 158 Q HN 0.184 nan 8.270 nan 0.000 0.392 159 N N 0.735 119.464 118.700 0.049 0.000 1.249 159 N HA -0.293 4.446 4.740 -0.000 0.000 0.100 159 N C 0.605 176.117 175.510 0.002 0.000 0.804 159 N CA 1.614 54.672 53.050 0.014 0.000 0.834 159 N CB -0.730 37.751 38.487 -0.010 0.000 0.912 159 N HN 0.894 nan 8.380 nan 0.000 0.683 160 E N 0.277 120.438 120.200 -0.066 0.000 2.110 160 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 160 E C 1.769 178.443 176.600 0.122 0.000 0.988 160 E CA 1.578 57.914 56.400 -0.107 0.000 0.804 160 E CB -0.135 29.362 29.700 -0.338 0.000 0.745 160 E HN 0.468 nan 8.360 nan 0.000 0.458 161 S N 0.402 116.146 115.700 0.072 0.000 2.383 161 S HA -0.107 4.363 4.470 -0.000 0.000 0.227 161 S C 2.089 176.718 174.600 0.050 0.000 1.026 161 S CA 0.950 59.197 58.200 0.077 0.000 0.981 161 S CB -0.377 62.837 63.200 0.023 0.000 0.818 161 S HN 0.439 nan 8.310 nan 0.000 0.472 162 G N 1.411 110.230 108.800 0.033 0.000 2.408 162 G HA2 0.026 3.986 3.960 -0.000 0.000 0.217 162 G HA3 0.026 3.986 3.960 -0.000 0.000 0.217 162 G C 1.530 176.470 174.900 0.067 0.000 1.150 162 G CA 0.739 45.839 45.100 -0.000 0.000 0.776 162 G HN 0.586 nan 8.290 nan 0.000 0.542 163 A N 0.759 123.676 122.820 0.162 0.000 1.930 163 A HA 0.092 4.411 4.320 -0.000 0.000 0.217 163 A C 2.363 180.102 177.584 0.259 0.000 1.175 163 A CA 1.104 53.292 52.037 0.251 0.000 0.627 163 A CB -0.312 18.945 19.000 0.429 0.000 0.815 163 A HN 0.369 nan 8.150 nan 0.000 0.443 164 I N 0.087 120.835 120.570 0.296 0.000 2.226 164 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 164 I C 2.509 178.700 176.117 0.124 0.000 1.100 164 I CA 1.458 62.876 61.300 0.196 0.000 1.374 164 I CB -0.443 37.681 38.000 0.206 0.000 1.057 164 I HN 0.389 nan 8.210 nan 0.000 0.413 165 N N 0.926 119.667 118.700 0.069 0.000 2.069 165 N HA -0.222 4.518 4.740 -0.000 0.000 0.191 165 N C 1.770 177.341 175.510 0.103 0.000 1.031 165 N CA 1.633 54.698 53.050 0.024 0.000 0.852 165 N CB -0.076 38.303 38.487 -0.179 0.000 1.018 165 N HN 0.253 nan 8.380 nan 0.000 0.423 166 E N 0.687 120.974 120.200 0.146 0.000 2.051 166 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 166 E C 1.938 178.608 176.600 0.116 0.000 0.991 166 E CA 1.044 57.561 56.400 0.194 0.000 0.799 166 E CB -0.626 29.177 29.700 0.172 0.000 0.748 166 E HN 0.458 nan 8.360 nan 0.000 0.449 167 A N 1.705 124.589 122.820 0.105 0.000 1.908 167 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 167 A C 2.226 179.816 177.584 0.010 0.000 1.181 167 A CA 1.263 53.337 52.037 0.061 0.000 0.627 167 A CB -0.538 18.485 19.000 0.039 0.000 0.818 167 A HN 0.150 nan 8.150 nan 0.000 0.445 168 I N -0.002 120.599 120.570 0.051 0.000 2.208 168 I HA -0.187 3.982 4.170 -0.000 0.000 0.245 168 I C 2.608 178.764 176.117 0.064 0.000 1.097 168 I CA 1.787 63.157 61.300 0.116 0.000 1.363 168 I CB -1.498 36.622 38.000 0.199 0.000 1.051 168 I HN 0.238 nan 8.210 nan 0.000 0.413 169 S N 0.471 116.069 115.700 -0.170 0.000 2.368 169 S HA -0.166 4.303 4.470 -0.000 0.000 0.225 169 S C 1.591 176.059 174.600 -0.221 0.000 1.030 169 S CA 1.286 59.192 58.200 -0.490 0.000 0.999 169 S CB -0.139 62.159 63.200 -1.503 0.000 0.844 169 S HN 0.422 nan 8.310 nan 0.000 0.459 170 D N 1.229 121.630 120.400 0.002 0.000 2.117 170 D HA 0.013 4.652 4.640 -0.000 0.000 0.198 170 D C 1.851 178.155 176.300 0.005 0.000 0.982 170 D CA 0.699 54.793 54.000 0.157 0.000 0.828 170 D CB -0.333 40.566 40.800 0.165 0.000 0.967 170 D HN 0.341 nan 8.370 nan 0.000 0.464 171 I N 0.086 120.596 120.570 -0.099 0.000 2.127 171 I HA -0.297 3.873 4.170 -0.000 0.000 0.241 171 I C 2.098 177.981 176.117 -0.389 0.000 1.075 171 I CA 1.059 62.186 61.300 -0.288 0.000 1.334 171 I CB -0.254 37.421 38.000 -0.543 0.000 1.040 171 I HN -0.089 nan 8.210 nan 0.000 0.405 172 F N 0.806 120.715 119.950 -0.069 0.000 2.234 172 F HA -0.053 4.473 4.527 -0.000 0.000 0.299 172 F C 2.495 178.188 175.800 -0.178 0.000 1.087 172 F CA 1.280 59.219 58.000 -0.102 0.000 1.340 172 F CB -1.238 37.778 39.000 0.027 0.000 1.031 172 F HN 0.015 nan 8.300 nan 0.000 0.500 173 G N -0.881 107.935 108.800 0.028 0.000 2.440 173 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 173 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 173 G C 1.776 176.615 174.900 -0.102 0.000 1.154 173 G CA 1.574 46.672 45.100 -0.005 0.000 0.767 173 G HN 0.286 nan 8.290 nan 0.000 0.552 174 T N 1.304 115.783 114.554 -0.125 0.000 2.737 174 T HA -0.015 4.335 4.350 -0.000 0.000 0.265 174 T C 2.441 177.043 174.700 -0.164 0.000 1.038 174 T CA 0.897 62.886 62.100 -0.186 0.000 1.144 174 T CB -0.211 68.507 68.868 -0.250 0.000 0.866 174 T HN 0.160 nan 8.240 nan 0.000 0.434 175 L N 0.791 121.875 121.223 -0.232 0.000 2.083 175 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 175 L C 2.599 179.276 176.870 -0.322 0.000 1.083 175 L CA 0.800 55.509 54.840 -0.220 0.000 0.752 175 L CB -0.707 41.223 42.059 -0.216 0.000 0.899 175 L HN 0.156 nan 8.230 nan 0.000 0.433 176 V N -0.086 119.530 119.914 -0.496 0.000 2.427 176 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 176 V C 2.465 178.487 176.094 -0.119 0.000 1.051 176 V CA 1.887 63.926 62.300 -0.434 0.000 1.048 176 V CB -0.411 31.188 31.823 -0.373 0.000 0.666 176 V HN 0.503 nan 8.190 nan 0.000 0.456 177 E N -0.331 119.775 120.200 -0.156 0.000 2.110 177 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 177 E C 2.043 178.520 176.600 -0.204 0.000 0.988 177 E CA 1.393 57.676 56.400 -0.194 0.000 0.804 177 E CB -0.142 29.393 29.700 -0.274 0.000 0.745 177 E HN 0.592 nan 8.360 nan 0.000 0.458 178 F N -0.557 119.290 119.950 -0.172 0.000 2.206 178 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 178 F C 2.161 177.948 175.800 -0.022 0.000 1.090 178 F CA 1.212 59.139 58.000 -0.122 0.000 1.323 178 F CB -0.450 38.455 39.000 -0.158 0.000 1.028 178 F HN 0.157 nan 8.300 nan 0.000 0.492 179 Y N 0.622 120.965 120.300 0.072 0.000 2.224 179 Y HA -0.179 4.371 4.550 -0.000 0.000 0.289 179 Y C 2.202 178.130 175.900 0.047 0.000 1.146 179 Y CA 1.289 59.435 58.100 0.078 0.000 1.182 179 Y CB -0.547 37.975 38.460 0.103 0.000 0.983 179 Y HN -0.032 nan 8.280 nan 0.000 0.524 180 A N -0.082 122.741 122.820 0.004 0.000 2.169 180 A HA -0.015 4.305 4.320 -0.000 0.000 0.212 180 A C 1.117 178.653 177.584 -0.080 0.000 1.153 180 A CA 0.807 52.800 52.037 -0.074 0.000 0.756 180 A CB -0.573 18.457 19.000 0.049 0.000 0.813 180 A HN 0.622 nan 8.150 nan 0.000 0.471 181 N N -0.749 117.901 118.700 -0.083 0.000 2.740 181 N HA -0.144 4.596 4.740 -0.000 0.000 0.248 181 N C -0.448 175.003 175.510 -0.097 0.000 1.062 181 N CA 0.817 53.814 53.050 -0.089 0.000 0.704 181 N CB -1.478 36.974 38.487 -0.058 0.000 0.968 181 N HN 0.519 nan 8.380 nan 0.000 0.547 182 K N 1.457 121.784 120.400 -0.122 0.000 2.333 182 K HA 0.116 4.435 4.320 -0.000 0.000 0.241 182 K C -0.088 176.423 176.600 -0.149 0.000 1.193 182 K CA -0.390 55.837 56.287 -0.100 0.000 1.142 182 K CB -0.336 32.107 32.500 -0.096 0.000 1.731 182 K HN 0.280 nan 8.250 nan 0.000 0.344 183 N N 2.284 120.902 118.700 -0.136 0.000 2.650 183 N HA -0.138 4.601 4.740 -0.000 0.000 0.272 183 N C -2.589 172.767 175.510 -0.258 0.000 1.058 183 N CA 0.432 53.394 53.050 -0.147 0.000 0.765 183 N CB -0.539 37.889 38.487 -0.098 0.000 0.902 183 N HN 0.375 nan 8.380 nan 0.000 0.551 184 P HA 0.291 nan 4.420 nan 0.000 0.277 184 P C -0.164 176.713 177.300 -0.706 0.000 1.240 184 P CA 0.187 62.793 63.100 -0.823 0.000 0.798 184 P CB 0.885 31.599 31.700 -1.643 0.000 0.979 185 D N -0.881 119.116 120.400 -0.673 0.000 2.768 185 D HA 0.251 4.891 4.640 -0.000 0.000 0.327 185 D C -1.205 174.958 176.300 -0.228 0.000 1.302 185 D CA -0.582 53.272 54.000 -0.243 0.000 0.897 185 D CB -0.121 40.645 40.800 -0.057 0.000 1.420 185 D HN 0.236 nan 8.370 nan 0.000 0.494 186 W N 0.151 121.528 121.300 0.127 0.000 3.015 186 W HA 0.357 5.016 4.660 -0.000 0.000 0.429 186 W C -0.107 176.439 176.519 0.045 0.000 0.976 186 W CA -0.397 57.030 57.345 0.137 0.000 2.086 186 W CB 0.573 30.136 29.460 0.170 0.000 1.125 186 W HN 0.049 nan 8.180 nan 0.000 0.721 187 E N 0.685 120.968 120.200 0.138 0.000 2.232 187 E HA 0.426 4.775 4.350 -0.000 0.000 0.264 187 E C -0.216 176.411 176.600 0.045 0.000 0.973 187 E CA -0.745 55.719 56.400 0.106 0.000 0.849 187 E CB 2.348 32.103 29.700 0.092 0.000 1.198 187 E HN -0.189 nan 8.360 nan 0.000 0.407 188 I N 0.301 120.885 120.570 0.022 0.000 2.406 188 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 188 I C 1.025 177.111 176.117 -0.052 0.000 0.999 188 I CA -0.251 61.041 61.300 -0.013 0.000 1.124 188 I CB 0.796 38.794 38.000 -0.004 0.000 1.289 188 I HN 0.793 nan 8.210 nan 0.000 0.441 189 G N 5.175 113.962 108.800 -0.021 0.000 2.136 189 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.242 189 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.242 189 G C 0.884 175.818 174.900 0.057 0.000 0.989 189 G CA 0.473 45.589 45.100 0.027 0.000 0.682 189 G HN 0.758 nan 8.290 nan 0.000 0.522 190 E N 0.685 120.902 120.200 0.028 0.000 2.208 190 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 190 E C 1.228 177.868 176.600 0.067 0.000 0.988 190 E CA 1.406 57.841 56.400 0.058 0.000 0.828 190 E CB -0.285 29.439 29.700 0.040 0.000 0.763 190 E HN 0.392 nan 8.360 nan 0.000 0.478 191 D N 1.032 121.463 120.400 0.051 0.000 2.317 191 D HA -0.058 4.581 4.640 -0.000 0.000 0.211 191 D C 1.778 178.133 176.300 0.091 0.000 0.966 191 D CA 1.413 55.443 54.000 0.051 0.000 0.876 191 D CB 0.534 41.349 40.800 0.025 0.000 0.927 191 D HN 0.332 nan 8.370 nan 0.000 0.519 192 V N -2.853 117.153 119.914 0.153 0.000 3.432 192 V HA 0.254 4.373 4.120 -0.000 0.000 0.298 192 V C 0.051 176.308 176.094 0.273 0.000 1.464 192 V CA -0.700 61.732 62.300 0.221 0.000 1.046 192 V CB -0.710 31.282 31.823 0.282 0.000 0.887 192 V HN -0.115 nan 8.190 nan 0.000 0.441 193 Y N 3.240 123.529 120.300 -0.018 0.000 2.310 193 Y HA 0.494 5.044 4.550 -0.000 0.000 0.326 193 Y C 1.170 176.922 175.900 -0.247 0.000 1.151 193 Y CA 0.004 57.917 58.100 -0.312 0.000 1.195 193 Y CB 1.030 39.301 38.460 -0.315 0.000 1.210 193 Y HN 0.584 nan 8.280 nan 0.000 0.483 194 T N 5.323 119.395 114.554 -0.804 0.000 2.528 194 T HA -0.133 4.217 4.350 -0.000 0.000 0.498 194 T C -1.850 172.689 174.700 -0.269 0.000 0.801 194 T CA 0.084 61.831 62.100 -0.588 0.000 2.620 194 T CB -1.056 67.355 68.868 -0.762 0.000 1.643 194 T HN 0.685 nan 8.240 nan 0.000 0.454 195 P HA -0.063 nan 4.420 nan 0.000 0.218 195 P C 1.678 178.937 177.300 -0.068 0.000 1.146 195 P CA 1.632 64.690 63.100 -0.071 0.000 0.813 195 P CB -0.472 31.211 31.700 -0.029 0.000 0.778 196 G N -1.116 107.630 108.800 -0.089 0.000 2.920 196 G HA2 0.175 4.135 3.960 -0.000 0.000 0.208 196 G HA3 0.175 4.135 3.960 -0.000 0.000 0.208 196 G C 0.540 175.399 174.900 -0.069 0.000 1.159 196 G CA -0.056 45.003 45.100 -0.068 0.000 0.784 196 G HN 0.256 nan 8.290 nan 0.000 0.535 197 I N 0.930 121.448 120.570 -0.086 0.000 2.447 197 I HA 0.265 4.434 4.170 -0.000 0.000 0.287 197 I C -0.349 175.748 176.117 -0.033 0.000 1.023 197 I CA -0.470 60.793 61.300 -0.061 0.000 1.083 197 I CB 2.276 40.223 38.000 -0.087 0.000 1.245 197 I HN -0.142 nan 8.210 nan 0.000 0.434 198 S N 3.166 118.860 115.700 -0.010 0.000 2.672 198 S HA 0.598 5.068 4.470 -0.000 0.000 0.276 198 S C 0.996 175.612 174.600 0.027 0.000 1.207 198 S CA 0.337 58.540 58.200 0.006 0.000 1.002 198 S CB 1.521 64.724 63.200 0.006 0.000 0.998 198 S HN 1.076 nan 8.310 nan 0.000 0.542 199 G N 1.225 110.049 108.800 0.041 0.000 2.205 199 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.261 199 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.261 199 G C -0.155 174.811 174.900 0.110 0.000 0.980 199 G CA 0.428 45.565 45.100 0.062 0.000 0.632 199 G HN 0.802 nan 8.290 nan 0.000 0.533 200 D N 0.188 120.668 120.400 0.133 0.000 2.549 200 D HA 0.808 5.448 4.640 -0.000 0.000 0.270 200 D C 0.482 176.896 176.300 0.192 0.000 1.181 200 D CA 0.160 54.298 54.000 0.231 0.000 1.070 200 D CB 1.232 42.173 40.800 0.235 0.000 1.154 200 D HN 1.125 nan 8.370 nan 0.000 0.602 201 S N -2.069 113.671 115.700 0.067 0.000 2.655 201 S HA 0.246 4.716 4.470 -0.000 0.000 0.266 201 S C 0.175 174.321 174.600 -0.756 0.000 1.149 201 S CA -0.778 57.331 58.200 -0.153 0.000 0.818 201 S CB 0.678 63.862 63.200 -0.026 0.000 1.130 201 S HN 0.266 nan 8.310 nan 0.000 0.476 202 L N 0.672 121.416 121.223 -0.798 0.000 2.072 202 L HA 0.431 4.771 4.340 -0.000 0.000 0.205 202 L C 1.019 177.531 176.870 -0.596 0.000 1.079 202 L CA 1.675 55.972 54.840 -0.903 0.000 0.752 202 L CB -0.611 41.120 42.059 -0.547 0.000 0.906 202 L HN 0.720 nan 8.230 nan 0.000 0.436 203 R N -2.365 117.962 120.500 -0.288 0.000 2.799 203 R HA 0.488 4.828 4.340 -0.000 0.000 0.270 203 R C -1.163 175.243 176.300 0.176 0.000 1.010 203 R CA -0.542 55.560 56.100 0.004 0.000 0.916 203 R CB 1.940 32.266 30.300 0.042 0.000 1.228 203 R HN -0.085 nan 8.270 nan 0.000 0.469 204 S N 0.881 116.735 115.700 0.257 0.000 2.532 204 S HA 0.325 4.795 4.470 -0.000 0.000 0.299 204 S C 0.518 175.165 174.600 0.079 0.000 1.105 204 S CA -0.633 57.669 58.200 0.168 0.000 1.018 204 S CB 1.312 64.570 63.200 0.097 0.000 1.021 204 S HN 0.658 nan 8.310 nan 0.000 0.483 205 M N 2.962 122.614 119.600 0.088 0.000 2.388 205 M HA 0.013 4.492 4.480 -0.000 0.000 0.265 205 M C 2.141 178.319 176.300 -0.204 0.000 1.088 205 M CA 0.936 56.268 55.300 0.053 0.000 1.134 205 M CB -0.270 32.493 32.600 0.271 0.000 1.384 205 M HN 0.798 nan 8.290 nan 0.000 0.447 206 S N -0.955 114.499 115.700 -0.411 0.000 2.446 206 S HA -0.045 4.425 4.470 -0.000 0.000 0.225 206 S C 0.521 174.737 174.600 -0.640 0.000 1.016 206 S CA 0.673 58.187 58.200 -1.143 0.000 0.943 206 S CB 0.033 62.563 63.200 -1.117 0.000 0.786 206 S HN 0.388 nan 8.310 nan 0.000 0.508 207 D N 0.864 121.068 120.400 -0.326 0.000 2.527 207 D HA 0.385 5.025 4.640 -0.000 0.000 0.242 207 D C -2.602 173.624 176.300 -0.124 0.000 1.285 207 D CA -1.849 52.024 54.000 -0.211 0.000 0.886 207 D CB 1.443 42.124 40.800 -0.199 0.000 1.402 207 D HN -0.086 nan 8.370 nan 0.000 0.528 208 P HA -0.036 nan 4.420 nan 0.000 0.220 208 P C 1.165 178.483 177.300 0.030 0.000 1.148 208 P CA 0.879 63.994 63.100 0.025 0.000 0.803 208 P CB 0.307 32.044 31.700 0.062 0.000 0.782 209 A N 0.403 123.230 122.820 0.011 0.000 2.119 209 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 209 A C 2.221 179.767 177.584 -0.065 0.000 1.153 209 A CA 1.343 53.390 52.037 0.017 0.000 0.692 209 A CB -1.133 17.894 19.000 0.045 0.000 0.799 209 A HN 0.210 nan 8.150 nan 0.000 0.458 210 K N -1.189 119.097 120.400 -0.190 0.000 2.113 210 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 210 K C 0.603 176.920 176.600 -0.471 0.000 1.047 210 K CA 1.841 57.895 56.287 -0.388 0.000 0.928 210 K CB -0.335 31.826 32.500 -0.564 0.000 0.716 210 K HN 0.493 nan 8.250 nan 0.000 0.446 211 Y N -0.383 119.923 120.300 0.010 0.000 2.555 211 Y HA 0.316 4.866 4.550 -0.000 0.000 0.259 211 Y C 1.138 177.048 175.900 0.017 0.000 1.179 211 Y CA -0.170 57.936 58.100 0.010 0.000 1.230 211 Y CB 0.904 39.361 38.460 -0.005 0.000 1.146 211 Y HN 0.352 nan 8.280 nan 0.000 0.526 212 G N -0.121 108.741 108.800 0.104 0.000 2.143 212 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.249 212 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.249 212 G C -0.258 174.703 174.900 0.101 0.000 0.981 212 G CA 0.044 45.198 45.100 0.091 0.000 0.665 212 G HN 0.263 nan 8.290 nan 0.000 0.528 213 D N 1.262 121.732 120.400 0.118 0.000 2.253 213 D HA 0.471 5.111 4.640 -0.000 0.000 0.249 213 D C -1.924 174.456 176.300 0.134 0.000 1.049 213 D CA -1.217 52.857 54.000 0.123 0.000 0.929 213 D CB 1.388 42.269 40.800 0.135 0.000 1.176 213 D HN 0.145 nan 8.370 nan 0.000 0.437 214 P HA 0.084 nan 4.420 nan 0.000 0.271 214 P C -0.192 177.233 177.300 0.208 0.000 1.218 214 P CA -0.137 63.073 63.100 0.182 0.000 0.780 214 P CB 0.709 32.523 31.700 0.189 0.000 0.901 215 D N -0.550 120.017 120.400 0.279 0.000 2.563 215 D HA 0.107 4.747 4.640 -0.000 0.000 0.237 215 D C -0.006 176.600 176.300 0.511 0.000 1.282 215 D CA 0.022 54.227 54.000 0.341 0.000 0.816 215 D CB -0.287 40.730 40.800 0.362 0.000 1.066 215 D HN 0.418 nan 8.370 nan 0.000 0.501 216 H N -0.772 118.451 119.070 0.256 0.000 3.079 216 H HA 0.061 4.617 4.556 -0.000 0.000 0.356 216 H C -0.900 174.535 175.328 0.180 0.000 1.221 216 H CA -0.536 55.608 56.048 0.160 0.000 1.185 216 H CB 1.207 30.863 29.762 -0.176 0.000 1.882 216 H HN -0.170 nan 8.280 nan 0.000 0.543 217 Y N 3.070 123.227 120.300 -0.238 0.000 2.333 217 Y HA -0.216 4.334 4.550 -0.000 0.000 0.290 217 Y C 2.411 178.381 175.900 0.116 0.000 1.144 217 Y CA 2.356 60.465 58.100 0.015 0.000 1.228 217 Y CB 0.135 38.586 38.460 -0.015 0.000 0.985 217 Y HN 0.562 nan 8.280 nan 0.000 0.542 218 S N -0.948 114.933 115.700 0.301 0.000 2.515 218 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 218 S C 1.357 175.984 174.600 0.043 0.000 0.987 218 S CA 0.746 59.027 58.200 0.135 0.000 0.936 218 S CB -0.329 62.965 63.200 0.157 0.000 0.766 218 S HN 0.488 nan 8.310 nan 0.000 0.528 219 K N 1.544 121.995 120.400 0.085 0.000 2.397 219 K HA 0.165 4.485 4.320 -0.000 0.000 0.202 219 K C 0.433 177.071 176.600 0.062 0.000 1.022 219 K CA -0.390 55.939 56.287 0.070 0.000 1.141 219 K CB 0.319 32.890 32.500 0.119 0.000 0.857 219 K HN 0.551 nan 8.250 nan 0.000 0.514 220 R N 0.442 120.929 120.500 -0.022 0.000 2.734 220 R HA 0.000 4.340 4.340 -0.000 0.000 0.266 220 R C -0.569 175.749 176.300 0.030 0.000 1.044 220 R CA -0.352 55.742 56.100 -0.010 0.000 1.128 220 R CB 0.125 30.302 30.300 -0.206 0.000 1.010 220 R HN -0.058 nan 8.270 nan 0.000 0.461 221 Y N 1.945 122.234 120.300 -0.019 0.000 2.359 221 Y HA 0.078 4.628 4.550 -0.000 0.000 0.334 221 Y C 0.669 176.546 175.900 -0.039 0.000 1.058 221 Y CA 0.320 58.414 58.100 -0.009 0.000 1.244 221 Y CB 1.225 39.702 38.460 0.029 0.000 1.187 221 Y HN 0.839 nan 8.280 nan 0.000 0.510 222 T N 1.437 115.581 114.554 -0.684 0.000 3.085 222 T HA 0.386 4.736 4.350 -0.000 0.000 0.264 222 T C 0.873 175.177 174.700 -0.660 0.000 1.019 222 T CA 0.128 61.908 62.100 -0.533 0.000 0.910 222 T CB -0.262 68.424 68.868 -0.303 0.000 1.059 222 T HN 0.718 nan 8.240 nan 0.000 0.542 223 G N 1.746 109.799 108.800 -1.245 0.000 2.546 223 G HA2 0.392 4.352 3.960 -0.000 0.000 0.239 223 G HA3 0.392 4.352 3.960 -0.000 0.000 0.239 223 G C 0.983 175.771 174.900 -0.185 0.000 1.476 223 G CA 0.400 45.158 45.100 -0.569 0.000 1.064 223 G HN 0.390 nan 8.290 nan 0.000 0.561 224 T N -2.642 111.961 114.554 0.082 0.000 2.985 224 T HA 0.226 4.576 4.350 -0.000 0.000 0.254 224 T C 0.865 175.688 174.700 0.206 0.000 1.021 224 T CA -0.110 62.066 62.100 0.126 0.000 0.957 224 T CB 0.205 69.114 68.868 0.068 0.000 1.047 224 T HN 0.320 nan 8.240 nan 0.000 0.511 225 Q N 1.978 121.960 119.800 0.304 0.000 2.474 225 Q HA 0.111 4.451 4.340 -0.000 0.000 0.256 225 Q C 0.129 176.228 176.000 0.165 0.000 1.048 225 Q CA 0.578 56.489 55.803 0.180 0.000 0.922 225 Q CB 0.130 28.929 28.738 0.101 0.000 1.288 225 Q HN 0.510 nan 8.270 nan 0.000 0.484 226 D N 0.898 121.364 120.400 0.109 0.000 2.708 226 D HA -0.245 4.395 4.640 -0.000 0.000 0.236 226 D C -0.943 175.448 176.300 0.153 0.000 1.146 226 D CA 1.160 55.242 54.000 0.137 0.000 0.662 226 D CB -1.680 39.194 40.800 0.123 0.000 1.059 226 D HN 0.908 nan 8.370 nan 0.000 0.428 227 N N -1.043 117.735 118.700 0.130 0.000 2.727 227 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 227 N C 0.809 176.394 175.510 0.125 0.000 1.048 227 N CA 1.239 54.357 53.050 0.113 0.000 0.714 227 N CB -1.155 37.397 38.487 0.109 0.000 0.959 227 N HN 0.952 nan 8.380 nan 0.000 0.544 228 G N -1.583 107.319 108.800 0.170 0.000 2.149 228 G HA2 0.089 4.049 3.960 -0.000 0.000 0.235 228 G HA3 0.089 4.049 3.960 -0.000 0.000 0.235 228 G C 0.764 175.829 174.900 0.275 0.000 1.018 228 G CA 0.476 45.686 45.100 0.184 0.000 0.728 228 G HN 1.532 nan 8.290 nan 0.000 0.508 229 G N -2.263 106.726 108.800 0.315 0.000 2.204 229 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.244 229 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.244 229 G C 1.653 176.659 174.900 0.177 0.000 1.062 229 G CA 1.389 46.653 45.100 0.272 0.000 0.798 229 G HN 2.160 nan 8.290 nan 0.000 0.496 230 V N -3.346 116.633 119.914 0.110 0.000 2.515 230 V HA -0.064 4.056 4.120 -0.000 0.000 0.250 230 V C 2.021 178.091 176.094 -0.039 0.000 1.058 230 V CA 2.569 64.883 62.300 0.024 0.000 1.064 230 V CB -0.660 31.134 31.823 -0.049 0.000 0.675 230 V HN 0.521 nan 8.190 nan 0.000 0.461 231 H N -0.488 118.670 119.070 0.146 0.000 2.551 231 H HA 0.374 4.930 4.556 -0.000 0.000 0.266 231 H C 1.944 177.336 175.328 0.108 0.000 0.964 231 H CA 1.286 57.412 56.048 0.131 0.000 1.180 231 H CB 0.140 29.956 29.762 0.089 0.000 1.408 231 H HN 0.426 nan 8.280 nan 0.000 0.563 232 I N -0.068 120.615 120.570 0.188 0.000 2.512 232 I HA -0.114 4.056 4.170 -0.000 0.000 0.247 232 I C 1.352 177.582 176.117 0.189 0.000 1.094 232 I CA 0.426 61.811 61.300 0.143 0.000 1.427 232 I CB 0.056 38.085 38.000 0.050 0.000 1.149 232 I HN 0.160 nan 8.210 nan 0.000 0.438 233 N N 0.930 119.770 118.700 0.233 0.000 2.515 233 N HA -0.082 4.658 4.740 -0.000 0.000 0.185 233 N C 1.881 177.609 175.510 0.363 0.000 1.109 233 N CA 1.154 54.393 53.050 0.316 0.000 0.903 233 N CB -0.180 38.509 38.487 0.336 0.000 0.969 233 N HN 0.349 nan 8.380 nan 0.000 0.450 234 S N -0.592 115.265 115.700 0.262 0.000 2.442 234 S HA -0.061 4.409 4.470 -0.000 0.000 0.236 234 S C 2.100 176.783 174.600 0.139 0.000 1.007 234 S CA 1.007 59.324 58.200 0.196 0.000 0.965 234 S CB -0.786 62.519 63.200 0.174 0.000 0.773 234 S HN 0.310 nan 8.310 nan 0.000 0.504 235 G N 1.917 110.810 108.800 0.155 0.000 2.448 235 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.219 235 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.219 235 G C 1.315 176.268 174.900 0.089 0.000 1.127 235 G CA 0.889 46.059 45.100 0.116 0.000 0.766 235 G HN 0.597 nan 8.290 nan 0.000 0.552 236 I N 0.697 121.344 120.570 0.128 0.000 2.252 236 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 236 I C 2.400 178.481 176.117 -0.060 0.000 1.102 236 I CA 0.574 61.932 61.300 0.097 0.000 1.385 236 I CB -0.097 38.057 38.000 0.257 0.000 1.064 236 I HN 0.067 nan 8.210 nan 0.000 0.414 237 I N 0.684 121.167 120.570 -0.145 0.000 2.353 237 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 237 I C 2.134 178.167 176.117 -0.141 0.000 1.119 237 I CA 1.283 62.468 61.300 -0.192 0.000 1.417 237 I CB -1.566 36.314 38.000 -0.201 0.000 1.078 237 I HN 0.288 nan 8.210 nan 0.000 0.421 238 N N 1.476 120.133 118.700 -0.071 0.000 2.120 238 N HA -0.221 4.519 4.740 -0.000 0.000 0.188 238 N C 1.844 177.314 175.510 -0.066 0.000 1.024 238 N CA 1.233 54.255 53.050 -0.046 0.000 0.852 238 N CB -0.287 38.216 38.487 0.027 0.000 1.003 238 N HN 0.275 nan 8.380 nan 0.000 0.424 239 K N 1.143 121.491 120.400 -0.087 0.000 2.057 239 K HA 0.073 4.393 4.320 -0.000 0.000 0.207 239 K C 1.797 178.293 176.600 -0.173 0.000 1.049 239 K CA 1.233 57.436 56.287 -0.140 0.000 0.931 239 K CB -0.474 31.923 32.500 -0.170 0.000 0.714 239 K HN 0.108 nan 8.250 nan 0.000 0.440 240 A N 0.576 123.255 122.820 -0.235 0.000 1.902 240 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 240 A C 2.379 179.775 177.584 -0.314 0.000 1.181 240 A CA 2.043 53.859 52.037 -0.369 0.000 0.623 240 A CB -1.093 17.478 19.000 -0.716 0.000 0.818 240 A HN 0.435 nan 8.150 nan 0.000 0.443 241 A N -1.665 120.993 122.820 -0.270 0.000 1.930 241 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 241 A C 2.121 179.557 177.584 -0.247 0.000 1.175 241 A CA 1.589 53.459 52.037 -0.278 0.000 0.627 241 A CB -0.757 17.989 19.000 -0.422 0.000 0.815 241 A HN 0.770 nan 8.150 nan 0.000 0.443 242 Y N 0.498 120.575 120.300 -0.372 0.000 2.181 242 Y HA -0.135 4.415 4.550 -0.000 0.000 0.288 242 Y C 1.867 177.441 175.900 -0.543 0.000 1.146 242 Y CA 1.830 59.537 58.100 -0.655 0.000 1.164 242 Y CB -0.258 37.848 38.460 -0.590 0.000 0.982 242 Y HN 0.207 nan 8.280 nan 0.000 0.515 243 L N -0.372 120.641 121.223 -0.349 0.000 2.093 243 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 243 L C 2.418 179.089 176.870 -0.332 0.000 1.085 243 L CA 1.280 55.911 54.840 -0.349 0.000 0.755 243 L CB -0.526 41.426 42.059 -0.178 0.000 0.904 243 L HN 0.277 nan 8.230 nan 0.000 0.435 244 I N -0.978 119.438 120.570 -0.257 0.000 2.163 244 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 244 I C 2.840 178.832 176.117 -0.207 0.000 1.085 244 I CA 1.509 62.712 61.300 -0.161 0.000 1.347 244 I CB -0.290 37.684 38.000 -0.043 0.000 1.044 244 I HN 0.220 nan 8.210 nan 0.000 0.408 245 S N -0.075 115.446 115.700 -0.298 0.000 2.345 245 S HA -0.169 4.301 4.470 -0.000 0.000 0.220 245 S C 1.943 176.311 174.600 -0.387 0.000 1.031 245 S CA 1.293 59.317 58.200 -0.292 0.000 0.996 245 S CB 0.025 63.069 63.200 -0.260 0.000 0.882 245 S HN 0.365 nan 8.310 nan 0.000 0.445 246 Q N 0.137 119.534 119.800 -0.673 0.000 2.378 246 Q HA 0.335 4.675 4.340 -0.000 0.000 0.216 246 Q C 1.203 176.922 176.000 -0.468 0.000 0.892 246 Q CA 0.652 56.059 55.803 -0.660 0.000 0.931 246 Q CB 0.059 28.096 28.738 -1.168 0.000 1.086 246 Q HN 0.628 nan 8.270 nan 0.000 0.528 247 G N -0.115 108.436 108.800 -0.416 0.000 2.795 247 G HA2 0.182 4.142 3.960 -0.000 0.000 0.664 247 G HA3 0.182 4.142 3.960 -0.000 0.000 0.664 247 G C 0.036 174.820 174.900 -0.193 0.000 1.381 247 G CA -0.047 44.908 45.100 -0.240 0.000 0.853 247 G HN 0.750 nan 8.290 nan 0.000 0.545 248 G N -2.266 106.478 108.800 -0.094 0.000 2.369 248 G HA2 0.616 4.576 3.960 -0.000 0.000 0.307 248 G HA3 0.616 4.576 3.960 -0.000 0.000 0.307 248 G C -0.714 174.189 174.900 0.006 0.000 1.327 248 G CA 0.517 45.597 45.100 -0.033 0.000 0.963 248 G HN 1.769 nan 8.290 nan 0.000 0.590 249 T N 0.425 114.999 114.554 0.033 0.000 2.786 249 T HA 0.633 4.983 4.350 -0.000 0.000 0.283 249 T C -0.996 173.768 174.700 0.106 0.000 0.992 249 T CA -0.210 61.923 62.100 0.055 0.000 0.954 249 T CB 1.240 70.121 68.868 0.022 0.000 0.934 249 T HN 0.850 nan 8.240 nan 0.000 0.440 250 H N 1.781 120.858 119.070 0.011 0.000 2.782 250 H HA 0.342 4.898 4.556 -0.000 0.000 0.347 250 H C -0.802 174.593 175.328 0.112 0.000 1.038 250 H CA -0.988 55.063 56.048 0.004 0.000 1.255 250 H CB 0.267 30.072 29.762 0.072 0.000 1.623 250 H HN 0.685 nan 8.280 nan 0.000 0.525 251 Y N 3.197 123.319 120.300 -0.297 0.000 3.225 251 Y HA -0.255 4.295 4.550 -0.000 0.000 0.211 251 Y C 1.649 177.502 175.900 -0.079 0.000 1.223 251 Y CA 1.733 59.702 58.100 -0.218 0.000 1.284 251 Y CB -1.474 36.828 38.460 -0.264 0.000 1.367 251 Y HN 1.127 nan 8.280 nan 0.000 0.566 252 G N -2.034 106.784 108.800 0.030 0.000 2.184 252 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.264 252 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.264 252 G C -0.116 174.818 174.900 0.058 0.000 0.975 252 G CA 0.019 45.142 45.100 0.039 0.000 0.642 252 G HN 0.646 nan 8.290 nan 0.000 0.536 253 V N 1.197 121.164 119.914 0.089 0.000 2.398 253 V HA 0.666 4.786 4.120 -0.000 0.000 0.286 253 V C 0.450 176.589 176.094 0.074 0.000 1.026 253 V CA -0.319 62.033 62.300 0.086 0.000 0.868 253 V CB 1.795 33.687 31.823 0.116 0.000 0.982 253 V HN 0.288 nan 8.190 nan 0.000 0.443 254 S N 3.564 119.291 115.700 0.045 0.000 2.508 254 S HA 0.687 5.157 4.470 -0.000 0.000 0.284 254 S C -0.386 174.222 174.600 0.014 0.000 1.192 254 S CA -0.495 57.720 58.200 0.025 0.000 1.070 254 S CB 1.593 64.800 63.200 0.011 0.000 1.004 254 S HN 0.488 nan 8.310 nan 0.000 0.493 255 V N 3.629 123.539 119.914 -0.006 0.000 2.531 255 V HA 0.371 4.491 4.120 -0.000 0.000 0.301 255 V C -0.332 175.728 176.094 -0.057 0.000 1.034 255 V CA -0.825 61.457 62.300 -0.030 0.000 0.865 255 V CB 1.827 33.622 31.823 -0.048 0.000 0.995 255 V HN 0.650 nan 8.190 nan 0.000 0.424 256 V N 3.990 123.871 119.914 -0.055 0.000 2.432 256 V HA 0.473 4.593 4.120 -0.000 0.000 0.271 256 V C 1.144 177.180 176.094 -0.097 0.000 1.046 256 V CA -0.015 62.243 62.300 -0.070 0.000 0.945 256 V CB 1.280 33.071 31.823 -0.054 0.000 0.992 256 V HN 1.005 nan 8.190 nan 0.000 0.471 257 G N 4.082 112.806 108.800 -0.127 0.000 2.441 257 G HA2 0.394 4.354 3.960 -0.000 0.000 0.243 257 G HA3 0.394 4.354 3.960 -0.000 0.000 0.243 257 G C 0.597 175.418 174.900 -0.131 0.000 1.281 257 G CA -0.272 44.730 45.100 -0.164 0.000 0.854 257 G HN 0.979 nan 8.290 nan 0.000 0.560 258 I N -0.409 120.082 120.570 -0.132 0.000 4.154 258 I HA 0.552 4.722 4.170 -0.000 0.000 0.334 258 I C 0.826 176.878 176.117 -0.107 0.000 1.371 258 I CA 0.044 61.271 61.300 -0.122 0.000 1.110 258 I CB -0.061 37.854 38.000 -0.141 0.000 1.085 258 I HN 0.937 nan 8.210 nan 0.000 0.398 259 G N 1.901 110.636 108.800 -0.110 0.000 2.663 259 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 259 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 259 G C 0.024 174.891 174.900 -0.054 0.000 1.288 259 G CA -0.266 44.782 45.100 -0.086 0.000 0.836 259 G HN 0.258 nan 8.290 nan 0.000 0.584 260 R N -0.294 120.173 120.500 -0.056 0.000 2.075 260 R HA 0.007 4.347 4.340 -0.000 0.000 0.226 260 R C 2.033 178.339 176.300 0.012 0.000 1.114 260 R CA 1.549 57.624 56.100 -0.042 0.000 0.972 260 R CB -0.209 29.979 30.300 -0.187 0.000 0.869 260 R HN 0.585 nan 8.270 nan 0.000 0.437 261 D N 0.844 121.254 120.400 0.016 0.000 2.104 261 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 261 D C 1.668 178.038 176.300 0.116 0.000 0.994 261 D CA 1.437 55.475 54.000 0.064 0.000 0.830 261 D CB -0.012 40.813 40.800 0.041 0.000 0.959 261 D HN 0.151 nan 8.370 nan 0.000 0.452 262 K N -0.055 120.400 120.400 0.091 0.000 2.097 262 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 262 K C 2.049 178.770 176.600 0.202 0.000 1.050 262 K CA 0.192 56.569 56.287 0.151 0.000 0.938 262 K CB -0.170 32.322 32.500 -0.013 0.000 0.718 262 K HN 0.022 nan 8.250 nan 0.000 0.442 263 L N 1.121 122.427 121.223 0.137 0.000 1.990 263 L HA -0.160 4.180 4.340 -0.000 0.000 0.213 263 L C 2.135 179.173 176.870 0.280 0.000 1.072 263 L CA 2.309 57.261 54.840 0.186 0.000 0.755 263 L CB -1.096 41.002 42.059 0.064 0.000 0.889 263 L HN 0.208 nan 8.230 nan 0.000 0.432 264 G N -0.993 107.948 108.800 0.237 0.000 2.440 264 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 264 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 264 G C 1.694 176.952 174.900 0.596 0.000 1.154 264 G CA 0.995 46.339 45.100 0.406 0.000 0.767 264 G HN 0.453 nan 8.290 nan 0.000 0.552 265 K N -0.214 120.459 120.400 0.455 0.000 2.057 265 K HA 0.093 4.413 4.320 -0.000 0.000 0.206 265 K C 2.462 179.302 176.600 0.400 0.000 1.050 265 K CA 0.763 57.308 56.287 0.430 0.000 0.935 265 K CB -0.195 32.493 32.500 0.314 0.000 0.715 265 K HN 0.330 nan 8.250 nan 0.000 0.439 266 I N 0.014 120.813 120.570 0.382 0.000 2.142 266 I HA -0.264 3.905 4.170 -0.000 0.000 0.240 266 I C 1.954 178.216 176.117 0.241 0.000 1.078 266 I CA 1.398 62.868 61.300 0.284 0.000 1.343 266 I CB -0.233 37.931 38.000 0.274 0.000 1.046 266 I HN 0.030 nan 8.210 nan 0.000 0.405 267 F N -0.334 119.780 119.950 0.272 0.000 2.234 267 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 267 F C 2.444 178.463 175.800 0.364 0.000 1.087 267 F CA 1.441 59.614 58.000 0.288 0.000 1.340 267 F CB -0.631 38.498 39.000 0.215 0.000 1.031 267 F HN 0.030 nan 8.300 nan 0.000 0.500 268 Y N 0.752 121.337 120.300 0.475 0.000 2.200 268 Y HA -0.214 4.336 4.550 -0.000 0.000 0.290 268 Y C 2.700 178.636 175.900 0.061 0.000 1.137 268 Y CA 1.790 59.976 58.100 0.144 0.000 1.163 268 Y CB -0.405 37.960 38.460 -0.158 0.000 0.988 268 Y HN -0.079 nan 8.280 nan 0.000 0.518 269 R N 0.204 120.800 120.500 0.159 0.000 2.073 269 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 269 R C 2.385 178.666 176.300 -0.031 0.000 1.134 269 R CA 1.462 57.579 56.100 0.028 0.000 0.952 269 R CB -0.626 29.746 30.300 0.120 0.000 0.850 269 R HN 0.407 nan 8.270 nan 0.000 0.433 270 A N 0.917 123.763 122.820 0.045 0.000 1.902 270 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 270 A C 2.053 179.634 177.584 -0.006 0.000 1.181 270 A CA 1.419 53.493 52.037 0.062 0.000 0.623 270 A CB -0.658 18.287 19.000 -0.092 0.000 0.818 270 A HN 0.407 nan 8.150 nan 0.000 0.443 271 L N 0.295 121.491 121.223 -0.044 0.000 2.056 271 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 271 L C 2.522 179.266 176.870 -0.209 0.000 1.078 271 L CA 2.808 57.595 54.840 -0.088 0.000 0.749 271 L CB -0.592 41.415 42.059 -0.087 0.000 0.901 271 L HN 0.538 nan 8.230 nan 0.000 0.433 272 T N -4.788 109.547 114.554 -0.366 0.000 3.065 272 T HA 0.060 4.410 4.350 -0.000 0.000 0.252 272 T C 1.469 175.988 174.700 -0.302 0.000 1.099 272 T CA 0.270 62.143 62.100 -0.379 0.000 1.063 272 T CB 0.106 68.622 68.868 -0.586 0.000 0.948 272 T HN 0.396 nan 8.240 nan 0.000 0.506 273 Q N -0.979 118.614 119.800 -0.346 0.000 2.288 273 Q HA 0.241 4.581 4.340 -0.000 0.000 0.256 273 Q C 0.476 176.141 176.000 -0.559 0.000 0.835 273 Q CA 0.408 55.901 55.803 -0.517 0.000 0.958 273 Q CB 0.594 28.823 28.738 -0.848 0.000 1.125 273 Q HN 0.629 nan 8.270 nan 0.000 0.513 274 Y N -0.284 119.965 120.300 -0.084 0.000 2.423 274 Y HA 0.311 4.861 4.550 -0.000 0.000 0.257 274 Y C 0.819 176.679 175.900 -0.067 0.000 1.087 274 Y CA -0.301 57.755 58.100 -0.073 0.000 1.258 274 Y CB 0.972 39.382 38.460 -0.083 0.000 1.237 274 Y HN -0.125 nan 8.280 nan 0.000 0.517 275 L N 1.243 122.505 121.223 0.066 0.000 2.418 275 L HA 0.396 4.736 4.340 -0.000 0.000 0.265 275 L C 0.665 177.539 176.870 0.008 0.000 1.143 275 L CA -0.214 54.645 54.840 0.032 0.000 0.809 275 L CB 1.108 43.179 42.059 0.021 0.000 1.124 275 L HN 0.147 nan 8.230 nan 0.000 0.456 276 T N -1.780 112.780 114.554 0.009 0.000 2.858 276 T HA 0.429 4.778 4.350 -0.000 0.000 0.285 276 T C -2.286 172.414 174.700 -0.001 0.000 1.052 276 T CA -1.803 60.297 62.100 -0.000 0.000 1.009 276 T CB 1.822 70.692 68.868 0.004 0.000 1.241 276 T HN 0.212 nan 8.240 nan 0.000 0.542 277 P HA -0.001 nan 4.420 nan 0.000 0.218 277 P C 1.140 178.440 177.300 -0.001 0.000 1.148 277 P CA 1.276 64.372 63.100 -0.006 0.000 0.822 277 P CB -0.102 31.596 31.700 -0.002 0.000 0.784 278 T N -5.703 108.855 114.554 0.005 0.000 3.215 278 T HA 0.266 4.616 4.350 -0.000 0.000 0.271 278 T C 0.491 175.201 174.700 0.017 0.000 1.012 278 T CA -0.403 61.703 62.100 0.010 0.000 0.899 278 T CB -0.725 68.147 68.868 0.006 0.000 1.089 278 T HN -0.212 nan 8.240 nan 0.000 0.552 279 S N 3.909 119.623 115.700 0.023 0.000 2.552 279 S HA 0.273 4.743 4.470 -0.000 0.000 0.289 279 S C 0.646 175.286 174.600 0.067 0.000 1.304 279 S CA -0.487 57.735 58.200 0.036 0.000 1.063 279 S CB 0.120 63.344 63.200 0.040 0.000 0.848 279 S HN 0.878 nan 8.310 nan 0.000 0.499 280 N N 1.231 119.972 118.700 0.067 0.000 2.725 280 N HA 0.391 5.131 4.740 -0.000 0.000 0.312 280 N C 0.388 176.038 175.510 0.235 0.000 1.295 280 N CA -0.859 52.257 53.050 0.110 0.000 0.914 280 N CB -0.266 38.239 38.487 0.030 0.000 1.177 280 N HN 0.285 nan 8.380 nan 0.000 0.601 281 F N -0.466 119.490 119.950 0.010 0.000 2.134 281 F HA -0.051 4.475 4.527 -0.000 0.000 0.299 281 F C 2.710 178.432 175.800 -0.129 0.000 1.097 281 F CA 0.971 58.962 58.000 -0.014 0.000 1.264 281 F CB -1.227 37.767 39.000 -0.010 0.000 1.001 281 F HN 0.584 nan 8.300 nan 0.000 0.479 282 S N -0.439 115.285 115.700 0.040 0.000 2.383 282 S HA -0.226 4.243 4.470 -0.000 0.000 0.229 282 S C 1.919 176.443 174.600 -0.127 0.000 1.030 282 S CA 1.466 59.609 58.200 -0.096 0.000 1.002 282 S CB -0.204 62.941 63.200 -0.091 0.000 0.829 282 S HN 0.512 nan 8.310 nan 0.000 0.467 283 Q N -0.132 119.626 119.800 -0.070 0.000 2.172 283 Q HA 0.039 4.379 4.340 -0.000 0.000 0.200 283 Q C 2.133 178.058 176.000 -0.125 0.000 0.964 283 Q CA 1.082 56.833 55.803 -0.087 0.000 0.855 283 Q CB -0.234 28.483 28.738 -0.035 0.000 0.918 283 Q HN 0.499 nan 8.270 nan 0.000 0.444 284 L N 1.016 122.179 121.223 -0.101 0.000 2.056 284 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 284 L C 2.340 178.964 176.870 -0.409 0.000 1.078 284 L CA 1.732 56.484 54.840 -0.146 0.000 0.749 284 L CB -0.353 41.696 42.059 -0.016 0.000 0.901 284 L HN 0.043 nan 8.230 nan 0.000 0.433 285 R N -0.302 119.813 120.500 -0.641 0.000 2.073 285 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 285 R C 2.155 178.109 176.300 -0.577 0.000 1.134 285 R CA 1.562 57.011 56.100 -1.086 0.000 0.952 285 R CB -0.503 29.212 30.300 -0.975 0.000 0.850 285 R HN 0.488 nan 8.270 nan 0.000 0.433 286 A N 0.741 123.338 122.820 -0.371 0.000 1.933 286 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 286 A C 2.376 179.773 177.584 -0.311 0.000 1.175 286 A CA 1.739 53.605 52.037 -0.285 0.000 0.628 286 A CB -0.770 18.100 19.000 -0.217 0.000 0.814 286 A HN 0.583 nan 8.150 nan 0.000 0.444 287 A N -0.304 122.340 122.820 -0.293 0.000 1.898 287 A HA 0.210 4.529 4.320 -0.000 0.000 0.216 287 A C 2.473 179.899 177.584 -0.264 0.000 1.181 287 A CA 1.943 53.811 52.037 -0.282 0.000 0.620 287 A CB -0.891 18.041 19.000 -0.114 0.000 0.819 287 A HN 1.017 nan 8.150 nan 0.000 0.442 288 A N -0.661 121.982 122.820 -0.296 0.000 1.929 288 A HA 0.083 4.402 4.320 -0.000 0.000 0.216 288 A C 2.202 179.694 177.584 -0.153 0.000 1.176 288 A CA 1.580 53.455 52.037 -0.269 0.000 0.628 288 A CB -0.760 18.075 19.000 -0.275 0.000 0.816 288 A HN 0.335 nan 8.150 nan 0.000 0.444 289 V N -0.095 119.707 119.914 -0.186 0.000 2.307 289 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 289 V C 2.749 178.766 176.094 -0.128 0.000 1.045 289 V CA 2.336 64.565 62.300 -0.119 0.000 1.024 289 V CB -0.720 31.023 31.823 -0.135 0.000 0.651 289 V HN 0.708 nan 8.190 nan 0.000 0.449 290 Q N 0.544 120.203 119.800 -0.234 0.000 2.084 290 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 290 Q C 2.287 178.188 176.000 -0.165 0.000 0.978 290 Q CA 2.365 57.996 55.803 -0.288 0.000 0.844 290 Q CB -0.486 27.881 28.738 -0.618 0.000 0.898 290 Q HN 0.616 nan 8.270 nan 0.000 0.426 291 S N 0.145 115.786 115.700 -0.099 0.000 2.356 291 S HA -0.148 4.322 4.470 -0.000 0.000 0.223 291 S C 1.949 176.581 174.600 0.053 0.000 1.032 291 S CA 1.080 59.327 58.200 0.078 0.000 1.005 291 S CB -0.673 62.588 63.200 0.101 0.000 0.867 291 S HN 0.614 nan 8.310 nan 0.000 0.449 292 A N 1.254 124.115 122.820 0.069 0.000 1.933 292 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 292 A C 2.318 179.980 177.584 0.129 0.000 1.175 292 A CA 1.953 54.102 52.037 0.186 0.000 0.628 292 A CB -1.261 17.852 19.000 0.189 0.000 0.814 292 A HN 0.471 nan 8.150 nan 0.000 0.444 293 T N 0.333 114.914 114.554 0.046 0.000 2.708 293 T HA -0.132 4.217 4.350 -0.000 0.000 0.266 293 T C 1.536 176.233 174.700 -0.005 0.000 1.037 293 T CA 1.567 63.680 62.100 0.021 0.000 1.146 293 T CB -0.452 68.404 68.868 -0.019 0.000 0.865 293 T HN 0.471 nan 8.240 nan 0.000 0.435 294 D N 1.116 121.508 120.400 -0.014 0.000 2.116 294 D HA -0.057 4.583 4.640 -0.000 0.000 0.193 294 D C 2.104 178.342 176.300 -0.102 0.000 0.998 294 D CA 0.969 54.956 54.000 -0.021 0.000 0.836 294 D CB -0.402 40.419 40.800 0.035 0.000 0.951 294 D HN 0.314 nan 8.370 nan 0.000 0.449 295 L N -1.212 119.880 121.223 -0.218 0.000 2.095 295 L HA -0.115 4.224 4.340 -0.000 0.000 0.204 295 L C 1.501 177.980 176.870 -0.652 0.000 1.080 295 L CA 0.934 55.453 54.840 -0.536 0.000 0.759 295 L CB -0.095 41.426 42.059 -0.897 0.000 0.914 295 L HN 0.090 nan 8.230 nan 0.000 0.439 296 Y N -0.927 119.391 120.300 0.030 0.000 2.527 296 Y HA 0.495 5.045 4.550 -0.000 0.000 0.247 296 Y C 0.925 176.833 175.900 0.014 0.000 1.138 296 Y CA -0.143 57.970 58.100 0.022 0.000 1.228 296 Y CB 0.541 39.015 38.460 0.023 0.000 1.252 296 Y HN 0.071 nan 8.280 nan 0.000 0.531 297 G N 0.412 109.269 108.800 0.095 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 0.577 175.514 174.900 0.061 0.000 1.156 297 G CA -0.239 44.900 45.100 0.064 0.000 0.757 297 G HN 0.367 nan 8.290 nan 0.000 0.642 298 S N -0.966 114.754 115.700 0.032 0.000 2.515 298 S HA 0.042 4.512 4.470 -0.000 0.000 0.231 298 S C 1.846 176.460 174.600 0.023 0.000 0.987 298 S CA 1.992 60.205 58.200 0.022 0.000 0.936 298 S CB -0.052 63.150 63.200 0.004 0.000 0.766 298 S HN 2.184 nan 8.310 nan 0.000 0.528 299 T N 0.099 114.670 114.554 0.028 0.000 3.215 299 T HA 0.362 4.711 4.350 -0.000 0.000 0.271 299 T C 0.473 175.190 174.700 0.029 0.000 1.012 299 T CA -0.102 62.012 62.100 0.023 0.000 0.899 299 T CB -0.257 68.621 68.868 0.016 0.000 1.089 299 T HN 0.427 nan 8.240 nan 0.000 0.552 300 S N 0.551 116.279 115.700 0.046 0.000 2.614 300 S HA 0.266 4.735 4.470 -0.000 0.000 0.265 300 S C 1.270 175.878 174.600 0.014 0.000 1.303 300 S CA -0.569 57.657 58.200 0.043 0.000 1.000 300 S CB 1.521 64.780 63.200 0.098 0.000 0.935 300 S HN 0.210 nan 8.310 nan 0.000 0.551 301 Q N 0.663 120.454 119.800 -0.014 0.000 2.170 301 Q HA -0.116 4.224 4.340 -0.000 0.000 0.203 301 Q C 1.572 177.543 176.000 -0.048 0.000 0.976 301 Q CA 1.976 57.759 55.803 -0.033 0.000 0.858 301 Q CB -0.563 28.144 28.738 -0.052 0.000 0.907 301 Q HN 0.860 nan 8.270 nan 0.000 0.433 302 E N -0.877 119.272 120.200 -0.085 0.000 2.077 302 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 302 E C 1.971 178.579 176.600 0.013 0.000 0.989 302 E CA 1.406 57.743 56.400 -0.104 0.000 0.800 302 E CB -0.320 29.204 29.700 -0.293 0.000 0.746 302 E HN 0.183 nan 8.360 nan 0.000 0.452 303 V N 0.951 120.898 119.914 0.054 0.000 2.343 303 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 303 V C 2.204 178.321 176.094 0.039 0.000 1.051 303 V CA 1.816 64.151 62.300 0.059 0.000 1.036 303 V CB -0.840 31.016 31.823 0.054 0.000 0.654 303 V HN 0.366 nan 8.190 nan 0.000 0.451 304 A N -0.603 122.231 122.820 0.022 0.000 1.902 304 A HA -0.215 4.104 4.320 -0.000 0.000 0.217 304 A C 2.490 180.088 177.584 0.023 0.000 1.181 304 A CA 2.315 54.363 52.037 0.018 0.000 0.623 304 A CB -0.677 18.326 19.000 0.006 0.000 0.818 304 A HN 0.503 nan 8.150 nan 0.000 0.443 305 S N -0.560 115.146 115.700 0.010 0.000 2.383 305 S HA -0.105 4.365 4.470 -0.000 0.000 0.227 305 S C 1.902 176.524 174.600 0.038 0.000 1.026 305 S CA 1.291 59.492 58.200 0.002 0.000 0.981 305 S CB -0.403 62.778 63.200 -0.032 0.000 0.818 305 S HN 0.350 nan 8.310 nan 0.000 0.472 306 V N 1.995 121.955 119.914 0.077 0.000 2.287 306 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 306 V C 2.257 178.491 176.094 0.233 0.000 1.053 306 V CA 1.724 64.126 62.300 0.171 0.000 1.027 306 V CB -0.569 31.360 31.823 0.177 0.000 0.646 306 V HN 0.426 nan 8.190 nan 0.000 0.447 307 K N -0.555 119.928 120.400 0.139 0.000 2.026 307 K HA -0.190 4.129 4.320 -0.000 0.000 0.208 307 K C 2.350 179.028 176.600 0.129 0.000 1.048 307 K CA 1.377 57.742 56.287 0.129 0.000 0.929 307 K CB -0.259 32.277 32.500 0.060 0.000 0.713 307 K HN 0.411 nan 8.250 nan 0.000 0.439 308 Q N 0.149 119.997 119.800 0.081 0.000 2.124 308 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 308 Q C 2.231 178.269 176.000 0.063 0.000 0.977 308 Q CA 1.563 57.405 55.803 0.064 0.000 0.850 308 Q CB -0.277 28.482 28.738 0.036 0.000 0.901 308 Q HN 0.344 nan 8.270 nan 0.000 0.429 309 A N 0.271 123.108 122.820 0.028 0.000 1.877 309 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 309 A C 1.897 179.422 177.584 -0.099 0.000 1.186 309 A CA 1.258 53.253 52.037 -0.070 0.000 0.620 309 A CB -0.848 18.046 19.000 -0.178 0.000 0.822 309 A HN 0.271 nan 8.150 nan 0.000 0.443 310 F N 0.532 120.490 119.950 0.014 0.000 2.186 310 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 310 F C 2.045 177.841 175.800 -0.008 0.000 1.090 310 F CA 1.567 59.561 58.000 -0.009 0.000 1.307 310 F CB -0.282 38.699 39.000 -0.033 0.000 1.019 310 F HN 0.201 nan 8.300 nan 0.000 0.489 311 D N -0.005 120.499 120.400 0.175 0.000 2.144 311 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 311 D C 2.344 178.720 176.300 0.125 0.000 0.984 311 D CA 1.318 55.388 54.000 0.117 0.000 0.834 311 D CB -0.521 40.337 40.800 0.097 0.000 0.955 311 D HN 0.230 nan 8.370 nan 0.000 0.465 312 A N 0.548 123.452 122.820 0.141 0.000 1.933 312 A HA -0.117 4.202 4.320 -0.000 0.000 0.218 312 A C 2.141 179.909 177.584 0.305 0.000 1.175 312 A CA 1.617 53.792 52.037 0.231 0.000 0.628 312 A CB -0.431 18.716 19.000 0.245 0.000 0.814 312 A HN 0.245 nan 8.150 nan 0.000 0.444 313 V N -3.841 116.163 119.914 0.150 0.000 3.514 313 V HA 0.545 4.664 4.120 -0.000 0.000 0.301 313 V C 1.166 177.036 176.094 -0.374 0.000 1.346 313 V CA 0.461 62.774 62.300 0.022 0.000 1.156 313 V CB -0.923 30.923 31.823 0.037 0.000 1.029 313 V HN 1.461 nan 8.190 nan 0.000 0.428 314 G N 0.070 108.719 108.800 -0.252 0.000 2.147 314 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 314 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 314 G C -0.040 174.795 174.900 -0.109 0.000 1.005 314 G CA 0.105 45.059 45.100 -0.244 0.000 0.713 314 G HN 0.880 nan 8.290 nan 0.000 0.515 315 V N 0.391 120.276 119.914 -0.047 0.000 2.333 315 V HA 0.583 4.703 4.120 -0.000 0.000 0.274 315 V C 0.479 176.537 176.094 -0.060 0.000 1.028 315 V CA -0.389 61.847 62.300 -0.106 0.000 0.851 315 V CB 1.409 33.279 31.823 0.078 0.000 1.000 315 V HN 0.325 nan 8.190 nan 0.000 0.456 316 K N 0.000 120.324 120.400 -0.126 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 316 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543