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 3fbo_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGNGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSQM 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 0.000 176.092 176.117 -0.041 0.000 1.063 1 I CA 0.000 61.232 61.300 -0.114 0.000 1.566 1 I CB 0.000 37.785 38.000 -0.358 0.000 1.214 2 T N 3.391 117.915 114.554 -0.049 0.000 2.806 2 T HA 0.841 5.198 4.350 0.011 0.000 0.290 2 T C 0.019 174.706 174.700 -0.022 0.000 0.966 2 T CA 0.473 62.563 62.100 -0.017 0.000 1.060 2 T CB 0.886 69.746 68.868 -0.012 0.000 0.927 2 T HN 1.035 nan 8.240 nan 0.000 0.485 3 G N 1.353 110.158 108.800 0.009 0.000 2.435 3 G HA2 0.511 4.478 3.960 0.011 0.000 0.296 3 G HA3 0.511 4.478 3.960 0.011 0.000 0.296 3 G C -1.161 173.779 174.900 0.066 0.000 1.240 3 G CA -0.480 44.636 45.100 0.026 0.000 0.872 3 G HN 0.710 nan 8.290 nan 0.000 0.480 4 T N -0.166 114.458 114.554 0.117 0.000 2.863 4 T HA 0.624 4.981 4.350 0.011 0.000 0.285 4 T C 0.096 174.879 174.700 0.138 0.000 1.009 4 T CA -0.102 62.068 62.100 0.117 0.000 0.989 4 T CB 1.133 70.076 68.868 0.125 0.000 1.004 4 T HN 0.651 nan 8.240 nan 0.000 0.455 5 S N 2.816 118.575 115.700 0.098 0.000 2.549 5 S HA 0.510 4.987 4.470 0.011 0.000 0.279 5 S C 0.224 174.894 174.600 0.116 0.000 1.321 5 S CA -0.354 57.902 58.200 0.095 0.000 1.054 5 S CB 1.023 64.253 63.200 0.050 0.000 0.899 5 S HN 0.848 nan 8.310 nan 0.000 0.497 6 T N 1.480 116.121 114.554 0.144 0.000 2.681 6 T HA 0.613 4.970 4.350 0.011 0.000 0.296 6 T C -1.687 173.081 174.700 0.113 0.000 1.157 6 T CA -0.537 61.649 62.100 0.142 0.000 1.025 6 T CB 1.020 70.025 68.868 0.229 0.000 1.441 6 T HN 0.294 nan 8.240 nan 0.000 0.504 7 V N 1.679 121.644 119.914 0.084 0.000 2.483 7 V HA 0.752 4.879 4.120 0.011 0.000 0.297 7 V C 0.806 176.922 176.094 0.036 0.000 1.027 7 V CA -0.415 61.918 62.300 0.056 0.000 0.855 7 V CB 1.160 33.005 31.823 0.037 0.000 0.995 7 V HN 1.082 nan 8.190 nan 0.000 0.424 8 G N 2.254 111.080 108.800 0.044 0.000 2.552 8 G HA2 0.719 4.686 3.960 0.011 0.000 0.318 8 G HA3 0.719 4.686 3.960 0.011 0.000 0.318 8 G C -1.173 173.738 174.900 0.019 0.000 1.240 8 G CA -0.684 44.449 45.100 0.056 0.000 1.002 8 G HN 0.776 nan 8.290 nan 0.000 0.493 9 V N -0.948 118.973 119.914 0.011 0.000 2.925 9 V HA 0.965 5.092 4.120 0.011 0.000 0.311 9 V C 0.114 175.996 176.094 -0.352 0.000 1.104 9 V CA 0.552 62.803 62.300 -0.082 0.000 0.954 9 V CB 1.796 33.638 31.823 0.033 0.000 1.022 9 V HN 1.599 nan 8.190 nan 0.000 0.427 10 G N 4.643 113.161 108.800 -0.471 0.000 2.619 10 G HA2 0.620 4.587 3.960 0.011 0.000 0.305 10 G HA3 0.620 4.587 3.960 0.011 0.000 0.305 10 G C -1.758 172.927 174.900 -0.359 0.000 1.330 10 G CA -0.984 43.636 45.100 -0.800 0.000 0.789 10 G HN 0.755 nan 8.290 nan 0.000 0.487 11 R N -0.669 119.730 120.500 -0.168 0.000 2.599 11 R HA 0.597 4.943 4.340 0.011 0.000 0.295 11 R C 0.401 176.650 176.300 -0.086 0.000 0.963 11 R CA -0.417 55.684 56.100 0.003 0.000 0.883 11 R CB 2.130 32.544 30.300 0.189 0.000 1.171 11 R HN 0.733 nan 8.270 nan 0.000 0.450 12 G N 0.306 109.029 108.800 -0.128 0.000 2.525 12 G HA2 0.189 4.156 3.960 0.011 0.000 0.287 12 G HA3 0.189 4.156 3.960 0.011 0.000 0.287 12 G C 1.034 175.900 174.900 -0.057 0.000 1.350 12 G CA -0.618 44.395 45.100 -0.146 0.000 1.039 12 G HN 0.331 nan 8.290 nan 0.000 0.513 13 V N -0.078 119.810 119.914 -0.045 0.000 2.380 13 V HA -0.146 3.981 4.120 0.011 0.000 0.251 13 V C 2.361 178.470 176.094 0.026 0.000 1.063 13 V CA 1.431 63.732 62.300 0.003 0.000 1.055 13 V CB -0.557 31.275 31.823 0.015 0.000 0.657 13 V HN 0.441 nan 8.190 nan 0.000 0.455 14 L N -0.024 121.213 121.223 0.023 0.000 2.629 14 L HA 0.352 4.699 4.340 0.011 0.000 0.230 14 L C 1.609 178.491 176.870 0.020 0.000 1.151 14 L CA 0.737 55.594 54.840 0.028 0.000 0.924 14 L CB -0.297 41.782 42.059 0.033 0.000 1.137 14 L HN 0.556 nan 8.230 nan 0.000 0.457 15 G N 0.661 109.473 108.800 0.019 0.000 2.157 15 G HA2 -0.245 3.722 3.960 0.011 0.000 0.248 15 G HA3 -0.245 3.722 3.960 0.011 0.000 0.248 15 G C -0.067 174.845 174.900 0.019 0.000 0.979 15 G CA 0.222 45.339 45.100 0.028 0.000 0.650 15 G HN 0.535 nan 8.290 nan 0.000 0.529 16 D N 0.229 120.624 120.400 -0.009 0.000 2.304 16 D HA 0.424 5.071 4.640 0.011 0.000 0.250 16 D C 0.266 176.535 176.300 -0.051 0.000 1.107 16 D CA -0.355 53.625 54.000 -0.033 0.000 0.885 16 D CB 1.157 41.922 40.800 -0.058 0.000 1.192 16 D HN 0.466 nan 8.370 nan 0.000 0.436 17 Q N 1.263 121.049 119.800 -0.024 0.000 2.267 17 Q HA 0.294 4.641 4.340 0.011 0.000 0.255 17 Q C -0.710 175.227 176.000 -0.106 0.000 0.923 17 Q CA -0.622 55.184 55.803 0.006 0.000 0.925 17 Q CB 0.720 29.515 28.738 0.093 0.000 1.195 17 Q HN 0.576 nan 8.270 nan 0.000 0.417 18 K N 2.215 122.513 120.400 -0.171 0.000 2.532 18 K HA 0.462 4.789 4.320 0.011 0.000 0.265 18 K C -1.127 175.383 176.600 -0.149 0.000 0.948 18 K CA -1.071 55.059 56.287 -0.261 0.000 0.842 18 K CB 1.035 33.117 32.500 -0.698 0.000 1.392 18 K HN 0.395 nan 8.250 nan 0.000 0.436 19 N N 1.483 120.158 118.700 -0.041 0.000 2.530 19 N HA 0.416 5.163 4.740 0.011 0.000 0.277 19 N C -0.404 175.147 175.510 0.068 0.000 1.168 19 N CA -0.340 52.718 53.050 0.014 0.000 0.979 19 N CB 0.674 39.190 38.487 0.048 0.000 1.141 19 N HN 0.588 nan 8.380 nan 0.000 0.459 20 I N -1.621 118.955 120.570 0.011 0.000 2.647 20 I HA 0.453 4.630 4.170 0.011 0.000 0.295 20 I C -0.536 175.600 176.117 0.032 0.000 1.078 20 I CA -1.094 60.225 61.300 0.033 0.000 1.048 20 I CB 1.705 39.647 38.000 -0.097 0.000 1.239 20 I HN 0.151 nan 8.210 nan 0.000 0.421 21 N N 3.353 122.091 118.700 0.065 0.000 2.452 21 N HA 0.419 5.166 4.740 0.011 0.000 0.266 21 N C -0.218 175.365 175.510 0.121 0.000 1.175 21 N CA -0.018 53.071 53.050 0.065 0.000 0.945 21 N CB 0.854 39.339 38.487 -0.003 0.000 1.063 21 N HN 0.888 nan 8.380 nan 0.000 0.472 22 T N -1.350 113.268 114.554 0.107 0.000 2.883 22 T HA 0.621 4.978 4.350 0.011 0.000 0.284 22 T C -0.332 174.485 174.700 0.195 0.000 1.041 22 T CA -0.821 61.368 62.100 0.148 0.000 1.007 22 T CB 1.648 70.655 68.868 0.231 0.000 1.220 22 T HN 0.171 nan 8.240 nan 0.000 0.552 23 T N 1.322 116.033 114.554 0.262 0.000 2.879 23 T HA 0.462 4.819 4.350 0.011 0.000 0.290 23 T C -1.899 173.002 174.700 0.335 0.000 0.993 23 T CA -0.468 61.781 62.100 0.248 0.000 0.975 23 T CB 0.904 69.863 68.868 0.151 0.000 0.981 23 T HN 0.638 nan 8.240 nan 0.000 0.439 24 Y N 2.272 122.646 120.300 0.123 0.000 2.328 24 Y HA 0.607 5.163 4.550 0.011 0.000 0.337 24 Y C -0.014 175.883 175.900 -0.005 0.000 1.008 24 Y CA -0.488 57.575 58.100 -0.063 0.000 1.129 24 Y CB 1.262 39.591 38.460 -0.217 0.000 1.185 24 Y HN 0.587 nan 8.280 nan 0.000 0.476 25 S N 4.755 120.080 115.700 -0.626 0.000 2.397 25 S HA 0.348 4.825 4.470 0.011 0.000 0.190 25 S C 0.056 174.348 174.600 -0.513 0.000 1.100 25 S CA 0.308 58.191 58.200 -0.528 0.000 1.150 25 S CB -0.172 62.934 63.200 -0.156 0.000 1.302 25 S HN 1.038 nan 8.310 nan 0.000 0.417 26 T N 2.016 115.992 114.554 -0.964 0.000 12.655 26 T HA -0.256 4.101 4.350 0.011 0.000 0.417 26 T C -0.087 174.251 174.700 -0.602 0.000 1.457 26 T CA 2.076 63.826 62.100 -0.584 0.000 2.398 26 T CB -1.452 67.266 68.868 -0.250 0.000 2.819 26 T HN 0.660 nan 8.240 nan 0.000 0.750 27 Y N -0.400 119.668 120.300 -0.387 0.000 2.534 27 Y HA 0.613 5.170 4.550 0.011 0.000 0.329 27 Y C -0.091 175.550 175.900 -0.433 0.000 1.154 27 Y CA -1.136 56.746 58.100 -0.363 0.000 1.192 27 Y CB 0.845 39.002 38.460 -0.506 0.000 1.275 27 Y HN 0.212 nan 8.280 nan 0.000 0.491 28 Y N 1.050 121.416 120.300 0.109 0.000 2.350 28 Y HA 0.312 4.869 4.550 0.011 0.000 0.340 28 Y C -0.916 175.011 175.900 0.046 0.000 1.006 28 Y CA -0.587 57.629 58.100 0.192 0.000 1.166 28 Y CB 0.217 38.833 38.460 0.259 0.000 1.168 28 Y HN 0.397 nan 8.280 nan 0.000 0.502 29 Y N 2.331 122.824 120.300 0.322 0.000 2.387 29 Y HA 0.366 4.923 4.550 0.011 0.000 0.330 29 Y C 0.046 176.012 175.900 0.111 0.000 1.133 29 Y CA -1.100 57.130 58.100 0.217 0.000 1.152 29 Y CB 1.081 39.606 38.460 0.109 0.000 1.215 29 Y HN 0.403 nan 8.280 nan 0.000 0.466 30 L N 3.572 124.879 121.223 0.140 0.000 2.382 30 L HA 0.162 4.508 4.340 0.011 0.000 0.259 30 L C -0.309 176.460 176.870 -0.168 0.000 1.291 30 L CA 0.341 54.971 54.840 -0.349 0.000 1.176 30 L CB -0.408 41.284 42.059 -0.611 0.000 1.373 30 L HN 0.571 nan 8.230 nan 0.000 0.426 31 Q N 1.931 121.711 119.800 -0.034 0.000 2.295 31 Q HA 0.172 4.519 4.340 0.011 0.000 0.259 31 Q C -1.410 174.534 176.000 -0.093 0.000 0.966 31 Q CA -0.716 55.012 55.803 -0.124 0.000 0.763 31 Q CB 2.041 30.709 28.738 -0.118 0.000 1.283 31 Q HN 0.296 nan 8.270 nan 0.000 0.445 32 D N 3.000 123.303 120.400 -0.162 0.000 2.359 32 D HA 0.182 4.829 4.640 0.011 0.000 0.230 32 D C -0.137 176.010 176.300 -0.255 0.000 1.118 32 D CA -0.232 53.670 54.000 -0.164 0.000 0.844 32 D CB 0.918 41.559 40.800 -0.265 0.000 1.059 32 D HN 0.544 nan 8.370 nan 0.000 0.493 33 N N 2.078 120.682 118.700 -0.160 0.000 2.322 33 N HA -0.049 4.698 4.740 0.011 0.000 0.194 33 N C 1.170 176.607 175.510 -0.122 0.000 1.126 33 N CA 0.269 53.236 53.050 -0.139 0.000 0.845 33 N CB 0.545 38.993 38.487 -0.065 0.000 0.976 33 N HN 0.545 nan 8.380 nan 0.000 0.475 34 T N -2.277 112.191 114.554 -0.143 0.000 3.081 34 T HA 0.193 4.550 4.350 0.011 0.000 0.250 34 T C 0.762 175.350 174.700 -0.186 0.000 1.100 34 T CA 0.033 62.060 62.100 -0.122 0.000 1.038 34 T CB 0.281 69.095 68.868 -0.090 0.000 0.962 34 T HN -0.024 nan 8.240 nan 0.000 0.516 35 R N 1.167 121.471 120.500 -0.327 0.000 2.371 35 R HA 0.561 4.908 4.340 0.011 0.000 0.312 35 R C 0.991 176.945 176.300 -0.577 0.000 0.980 35 R CA -0.128 55.586 56.100 -0.643 0.000 0.867 35 R CB 1.277 30.959 30.300 -1.030 0.000 1.163 35 R HN 0.390 nan 8.270 nan 0.000 0.492 36 G N 2.780 111.422 108.800 -0.265 0.000 2.564 36 G HA2 -0.373 3.594 3.960 0.011 0.000 0.273 36 G HA3 -0.373 3.594 3.960 0.011 0.000 0.273 36 G C 0.245 175.117 174.900 -0.047 0.000 1.242 36 G CA -0.023 45.039 45.100 -0.063 0.000 0.951 36 G HN 0.614 nan 8.290 nan 0.000 0.564 37 N N 3.030 121.735 118.700 0.009 0.000 2.421 37 N HA 0.402 5.149 4.740 0.011 0.000 0.201 37 N C 1.013 176.616 175.510 0.155 0.000 1.198 37 N CA 1.799 54.893 53.050 0.074 0.000 0.838 37 N CB -0.079 38.464 38.487 0.092 0.000 1.011 37 N HN 1.947 nan 8.380 nan 0.000 0.463 38 G N 0.240 109.038 108.800 -0.004 0.000 2.576 38 G HA2 -0.105 3.861 3.960 0.011 0.000 0.686 38 G HA3 -0.105 3.861 3.960 0.011 0.000 0.686 38 G C -1.144 173.637 174.900 -0.198 0.000 1.242 38 G CA -0.939 44.039 45.100 -0.203 0.000 0.819 38 G HN 0.103 nan 8.290 nan 0.000 0.655 39 I N 0.539 120.837 120.570 -0.454 0.000 2.406 39 I HA 0.613 4.789 4.170 0.011 0.000 0.290 39 I C -0.652 175.290 176.117 -0.292 0.000 0.999 39 I CA -0.685 60.484 61.300 -0.218 0.000 1.124 39 I CB 1.528 39.359 38.000 -0.282 0.000 1.289 39 I HN 0.324 nan 8.210 nan 0.000 0.441 40 F N 3.159 123.216 119.950 0.178 0.000 2.518 40 F HA 0.495 5.029 4.527 0.012 0.000 0.323 40 F C 0.147 176.064 175.800 0.195 0.000 1.129 40 F CA -0.639 57.453 58.000 0.153 0.000 0.920 40 F CB 2.196 41.289 39.000 0.154 0.000 1.160 40 F HN 0.211 nan 8.300 nan 0.000 0.440 41 T N 2.721 117.391 114.554 0.193 0.000 2.841 41 T HA 0.596 4.953 4.350 0.011 0.000 0.283 41 T C -1.293 173.475 174.700 0.114 0.000 1.000 41 T CA -0.681 61.554 62.100 0.226 0.000 0.977 41 T CB 0.900 69.837 68.868 0.116 0.000 0.979 41 T HN 0.254 nan 8.240 nan 0.000 0.446 42 Y N 0.624 121.106 120.300 0.303 0.000 2.562 42 Y HA 0.527 5.083 4.550 0.011 0.000 0.343 42 Y C 0.073 176.224 175.900 0.417 0.000 1.025 42 Y CA -1.476 56.824 58.100 0.334 0.000 1.082 42 Y CB 1.181 39.766 38.460 0.209 0.000 1.264 42 Y HN 0.460 nan 8.280 nan 0.000 0.478 43 D N 0.687 121.404 120.400 0.528 0.000 2.329 43 D HA 0.443 5.090 4.640 0.011 0.000 0.232 43 D C 0.228 176.679 176.300 0.252 0.000 1.088 43 D CA -0.131 54.100 54.000 0.385 0.000 0.835 43 D CB 1.675 42.479 40.800 0.006 0.000 1.078 43 D HN 0.686 nan 8.370 nan 0.000 0.495 44 A N 3.928 126.902 122.820 0.257 0.000 2.218 44 A HA 0.046 4.373 4.320 0.011 0.000 0.209 44 A C 0.896 178.548 177.584 0.113 0.000 1.168 44 A CA 0.193 52.343 52.037 0.188 0.000 0.804 44 A CB -0.332 18.819 19.000 0.251 0.000 0.834 44 A HN 0.756 nan 8.150 nan 0.000 0.482 45 K N -2.415 118.025 120.400 0.065 0.000 3.071 45 K HA -0.282 4.044 4.320 0.011 0.000 0.265 45 K C -0.399 176.126 176.600 -0.125 0.000 1.060 45 K CA 0.677 56.890 56.287 -0.122 0.000 0.767 45 K CB -2.304 30.157 32.500 -0.064 0.000 1.241 45 K HN 0.572 nan 8.250 nan 0.000 0.486 46 Y N -3.092 117.297 120.300 0.148 0.000 4.907 46 Y HA -0.360 4.197 4.550 0.011 0.000 0.246 46 Y C 0.769 176.659 175.900 -0.017 0.000 0.968 46 Y CA 1.433 59.578 58.100 0.075 0.000 1.961 46 Y CB -1.862 36.636 38.460 0.062 0.000 1.487 46 Y HN 0.366 nan 8.280 nan 0.000 0.575 47 R N -0.070 120.480 120.500 0.083 0.000 2.719 47 R HA 0.715 5.061 4.340 0.011 0.000 0.233 47 R C 1.249 177.459 176.300 -0.150 0.000 1.257 47 R CA 0.196 56.285 56.100 -0.019 0.000 1.109 47 R CB 0.187 30.493 30.300 0.011 0.000 1.447 47 R HN 0.213 nan 8.270 nan 0.000 0.537 48 T N -3.718 110.742 114.554 -0.158 0.000 3.085 48 T HA 0.098 4.455 4.350 0.011 0.000 0.264 48 T C 0.352 175.102 174.700 0.084 0.000 1.019 48 T CA -0.333 61.649 62.100 -0.197 0.000 0.910 48 T CB 0.130 68.845 68.868 -0.254 0.000 1.059 48 T HN 0.346 nan 8.240 nan 0.000 0.542 49 T N 3.232 117.814 114.554 0.047 0.000 2.870 49 T HA 0.539 4.896 4.350 0.011 0.000 0.300 49 T C -0.332 174.406 174.700 0.064 0.000 0.989 49 T CA -0.048 62.082 62.100 0.049 0.000 1.139 49 T CB 0.381 69.263 68.868 0.023 0.000 0.920 49 T HN 0.294 nan 8.240 nan 0.000 0.537 50 L N 5.327 126.563 121.223 0.021 0.000 2.370 50 L HA 0.440 4.787 4.340 0.011 0.000 0.266 50 L C -1.052 175.748 176.870 -0.117 0.000 1.002 50 L CA -1.869 52.944 54.840 -0.045 0.000 0.818 50 L CB 2.140 44.150 42.059 -0.083 0.000 1.325 50 L HN 0.469 nan 8.230 nan 0.000 0.418 51 P HA 0.160 nan 4.420 nan 0.000 0.245 51 P C 0.569 177.802 177.300 -0.113 0.000 1.206 51 P CA 0.685 63.601 63.100 -0.307 0.000 0.781 51 P CB 0.852 32.055 31.700 -0.828 0.000 0.994 52 G N 0.930 109.720 108.800 -0.018 0.000 2.508 52 G HA2 -0.115 3.851 3.960 0.011 0.000 0.220 52 G HA3 -0.115 3.851 3.960 0.011 0.000 0.220 52 G C -0.581 174.445 174.900 0.210 0.000 1.287 52 G CA -0.128 45.032 45.100 0.100 0.000 0.916 52 G HN 0.624 nan 8.290 nan 0.000 0.574 53 S N -0.661 115.193 115.700 0.257 0.000 2.482 53 S HA 0.663 5.140 4.470 0.011 0.000 0.303 53 S C -0.142 174.639 174.600 0.301 0.000 1.091 53 S CA -0.244 58.112 58.200 0.260 0.000 1.057 53 S CB 2.010 65.264 63.200 0.090 0.000 1.031 53 S HN 1.846 nan 8.310 nan 0.000 0.485 54 L N 4.218 125.573 121.223 0.219 0.000 2.615 54 L HA 0.096 4.443 4.340 0.011 0.000 0.284 54 L C 0.174 177.147 176.870 0.172 0.000 1.237 54 L CA 0.190 54.985 54.840 -0.075 0.000 0.905 54 L CB -0.107 41.913 42.059 -0.065 0.000 1.149 54 L HN 0.867 nan 8.230 nan 0.000 0.499 55 W N 7.036 128.329 121.300 -0.010 0.000 2.381 55 W HA 0.427 5.095 4.660 0.012 0.000 0.321 55 W C -0.554 175.971 176.519 0.009 0.000 1.407 55 W CA -0.299 57.066 57.345 0.033 0.000 1.274 55 W CB 0.598 30.062 29.460 0.007 0.000 1.310 55 W HN 0.726 nan 8.180 nan 0.000 0.551 56 A N 5.880 128.589 122.820 -0.185 0.000 2.355 56 A HA 0.448 4.774 4.320 0.011 0.000 0.317 56 A C -1.195 176.229 177.584 -0.268 0.000 1.094 56 A CA -0.559 51.190 52.037 -0.480 0.000 0.764 56 A CB 1.554 20.018 19.000 -0.892 0.000 1.230 56 A HN 0.605 nan 8.150 nan 0.000 0.448 57 D N 1.790 122.177 120.400 -0.022 0.000 2.934 57 D HA 0.506 5.153 4.640 0.011 0.000 0.230 57 D C 0.662 177.134 176.300 0.286 0.000 1.204 57 D CA 0.139 54.177 54.000 0.064 0.000 0.873 57 D CB 2.417 43.114 40.800 -0.172 0.000 1.645 57 D HN 0.437 nan 8.370 nan 0.000 0.502 58 A N 2.854 125.831 122.820 0.260 0.000 1.970 58 A HA -0.083 4.244 4.320 0.011 0.000 0.216 58 A C 1.063 178.799 177.584 0.254 0.000 1.170 58 A CA 1.562 53.753 52.037 0.258 0.000 0.645 58 A CB -0.001 19.086 19.000 0.146 0.000 0.816 58 A HN 0.632 nan 8.150 nan 0.000 0.447 59 D N -3.926 116.508 120.400 0.056 0.000 2.503 59 D HA 0.090 4.737 4.640 0.011 0.000 0.218 59 D C 0.357 176.401 176.300 -0.428 0.000 1.183 59 D CA 0.097 54.052 54.000 -0.076 0.000 0.827 59 D CB -0.551 40.212 40.800 -0.063 0.000 1.034 59 D HN 0.115 nan 8.370 nan 0.000 0.510 60 N N 0.123 118.468 118.700 -0.591 0.000 2.800 60 N HA -0.196 4.551 4.740 0.011 0.000 0.250 60 N C -1.147 174.134 175.510 -0.381 0.000 1.078 60 N CA 0.820 53.484 53.050 -0.644 0.000 0.804 60 N CB -1.078 36.719 38.487 -1.150 0.000 1.135 60 N HN 0.558 nan 8.380 nan 0.000 0.565 61 Q N -0.527 118.979 119.800 -0.490 0.000 2.331 61 Q HA 0.451 4.798 4.340 0.011 0.000 0.267 61 Q C -0.730 174.925 176.000 -0.576 0.000 1.006 61 Q CA -0.433 55.170 55.803 -0.333 0.000 0.818 61 Q CB 0.853 29.581 28.738 -0.016 0.000 1.276 61 Q HN 0.209 nan 8.270 nan 0.000 0.450 62 F N 2.099 121.716 119.950 -0.555 0.000 2.438 62 F HA 0.325 4.859 4.527 0.012 0.000 0.315 62 F C -0.192 175.341 175.800 -0.445 0.000 1.258 62 F CA -0.356 57.423 58.000 -0.368 0.000 1.180 62 F CB 0.321 39.118 39.000 -0.337 0.000 1.412 62 F HN 0.559 nan 8.300 nan 0.000 0.544 63 F N 0.578 120.590 119.950 0.104 0.000 2.661 63 F HA 0.453 4.987 4.527 0.011 0.000 0.306 63 F C 1.307 177.160 175.800 0.089 0.000 1.094 63 F CA -0.598 57.447 58.000 0.076 0.000 1.254 63 F CB -0.188 38.833 39.000 0.036 0.000 1.040 63 F HN 0.194 nan 8.300 nan 0.000 0.562 64 A N 0.129 123.101 122.820 0.253 0.000 2.322 64 A HA 0.408 4.735 4.320 0.011 0.000 0.269 64 A C 1.554 179.283 177.584 0.243 0.000 1.094 64 A CA 0.358 52.537 52.037 0.236 0.000 0.807 64 A CB 0.287 19.430 19.000 0.240 0.000 1.047 64 A HN 0.317 nan 8.150 nan 0.000 0.487 65 S N 0.678 116.513 115.700 0.226 0.000 2.383 65 S HA -0.275 4.202 4.470 0.011 0.000 0.229 65 S C 1.690 176.466 174.600 0.294 0.000 1.030 65 S CA 1.925 60.257 58.200 0.220 0.000 1.002 65 S CB -0.813 62.504 63.200 0.196 0.000 0.829 65 S HN 0.837 nan 8.310 nan 0.000 0.467 66 Y N 2.904 123.354 120.300 0.249 0.000 2.274 66 Y HA -0.110 4.448 4.550 0.012 0.000 0.290 66 Y C 1.562 177.785 175.900 0.538 0.000 1.145 66 Y CA 1.823 60.144 58.100 0.367 0.000 1.203 66 Y CB -0.408 38.196 38.460 0.240 0.000 0.984 66 Y HN 0.233 nan 8.280 nan 0.000 0.533 67 D N -0.277 120.390 120.400 0.445 0.000 2.224 67 D HA -0.087 4.560 4.640 0.011 0.000 0.205 67 D C 2.274 178.523 176.300 -0.085 0.000 0.965 67 D CA 1.070 55.221 54.000 0.252 0.000 0.852 67 D CB -0.509 40.474 40.800 0.305 0.000 0.947 67 D HN 0.451 nan 8.370 nan 0.000 0.494 68 A N 1.774 124.589 122.820 -0.008 0.000 1.883 68 A HA -0.141 4.186 4.320 0.011 0.000 0.217 68 A C -0.169 177.291 177.584 -0.207 0.000 1.186 68 A CA 1.419 53.402 52.037 -0.090 0.000 0.624 68 A CB -1.521 17.477 19.000 -0.003 0.000 0.822 68 A HN 0.197 nan 8.150 nan 0.000 0.444 69 P HA -0.092 nan 4.420 nan 0.000 0.217 69 P C 1.667 178.698 177.300 -0.448 0.000 1.150 69 P CA 1.813 64.713 63.100 -0.333 0.000 0.832 69 P CB -0.102 31.349 31.700 -0.416 0.000 0.787 70 A N -0.539 121.912 122.820 -0.616 0.000 1.898 70 A HA -0.142 4.185 4.320 0.011 0.000 0.216 70 A C 2.326 179.540 177.584 -0.617 0.000 1.181 70 A CA 1.664 53.235 52.037 -0.777 0.000 0.620 70 A CB -1.717 16.281 19.000 -1.670 0.000 0.819 70 A HN 0.006 nan 8.150 nan 0.000 0.442 71 V N 0.700 120.262 119.914 -0.586 0.000 2.282 71 V HA -0.294 3.833 4.120 0.011 0.000 0.249 71 V C 2.219 178.094 176.094 -0.365 0.000 1.057 71 V CA 2.514 64.525 62.300 -0.481 0.000 1.032 71 V CB -0.758 30.825 31.823 -0.400 0.000 0.645 71 V HN 0.505 nan 8.190 nan 0.000 0.447 72 D N -0.224 119.956 120.400 -0.367 0.000 2.137 72 D HA -0.017 4.630 4.640 0.011 0.000 0.202 72 D C 2.239 178.370 176.300 -0.281 0.000 0.970 72 D CA 1.429 55.179 54.000 -0.417 0.000 0.837 72 D CB -0.333 40.316 40.800 -0.252 0.000 0.981 72 D HN 0.402 nan 8.370 nan 0.000 0.475 73 A N 0.275 122.925 122.820 -0.283 0.000 1.908 73 A HA -0.260 4.067 4.320 0.011 0.000 0.218 73 A C 2.059 179.628 177.584 -0.024 0.000 1.181 73 A CA 2.020 53.913 52.037 -0.239 0.000 0.627 73 A CB -0.837 17.980 19.000 -0.306 0.000 0.818 73 A HN 0.309 nan 8.150 nan 0.000 0.445 74 H N -2.722 116.237 119.070 -0.186 0.000 2.307 74 H HA -0.104 4.459 4.556 0.012 0.000 0.303 74 H C 1.877 177.139 175.328 -0.110 0.000 1.073 74 H CA 2.039 57.999 56.048 -0.146 0.000 1.338 74 H CB -0.399 29.208 29.762 -0.259 0.000 1.389 74 H HN 0.529 nan 8.280 nan 0.000 0.503 75 Y N -0.338 119.815 120.300 -0.245 0.000 2.145 75 Y HA -0.288 4.269 4.550 0.011 0.000 0.286 75 Y C 1.698 177.488 175.900 -0.183 0.000 1.145 75 Y CA 1.797 59.716 58.100 -0.302 0.000 1.148 75 Y CB -0.450 37.734 38.460 -0.460 0.000 0.981 75 Y HN 0.247 nan 8.280 nan 0.000 0.507 76 Y N -0.491 119.870 120.300 0.101 0.000 2.293 76 Y HA -0.058 4.498 4.550 0.011 0.000 0.291 76 Y C 2.559 178.474 175.900 0.026 0.000 1.137 76 Y CA 0.507 58.645 58.100 0.064 0.000 1.202 76 Y CB -1.322 37.184 38.460 0.078 0.000 0.990 76 Y HN 0.235 nan 8.280 nan 0.000 0.537 77 A N 0.055 122.964 122.820 0.147 0.000 1.978 77 A HA -0.117 4.210 4.320 0.011 0.000 0.220 77 A C 2.625 180.249 177.584 0.066 0.000 1.170 77 A CA 1.791 53.904 52.037 0.126 0.000 0.636 77 A CB -1.323 17.739 19.000 0.103 0.000 0.810 77 A HN 0.450 nan 8.150 nan 0.000 0.448 78 G N -0.821 107.928 108.800 -0.085 0.000 2.394 78 G HA2 -0.027 3.940 3.960 0.011 0.000 0.215 78 G HA3 -0.027 3.940 3.960 0.011 0.000 0.215 78 G C 1.466 176.363 174.900 -0.005 0.000 1.165 78 G CA 1.057 46.080 45.100 -0.128 0.000 0.784 78 G HN 0.299 nan 8.290 nan 0.000 0.535 79 V N 1.138 121.035 119.914 -0.028 0.000 2.407 79 V HA -0.166 3.960 4.120 0.011 0.000 0.248 79 V C 3.138 179.367 176.094 0.225 0.000 1.055 79 V CA 2.285 64.653 62.300 0.113 0.000 1.049 79 V CB -0.793 31.135 31.823 0.175 0.000 0.662 79 V HN 0.367 nan 8.190 nan 0.000 0.455 80 T N -0.903 113.783 114.554 0.220 0.000 2.746 80 T HA -0.230 4.127 4.350 0.011 0.000 0.267 80 T C 1.727 176.627 174.700 0.333 0.000 1.039 80 T CA 1.971 64.233 62.100 0.270 0.000 1.142 80 T CB -0.387 68.644 68.868 0.273 0.000 0.866 80 T HN 0.589 nan 8.240 nan 0.000 0.444 81 Y N 2.428 122.818 120.300 0.151 0.000 2.114 81 Y HA -0.237 4.320 4.550 0.012 0.000 0.282 81 Y C 2.014 177.961 175.900 0.077 0.000 1.165 81 Y CA 1.736 59.899 58.100 0.104 0.000 1.148 81 Y CB -0.397 38.078 38.460 0.025 0.000 0.972 81 Y HN 0.131 nan 8.280 nan 0.000 0.504 82 D N -0.980 119.557 120.400 0.228 0.000 2.144 82 D HA -0.221 4.426 4.640 0.011 0.000 0.199 82 D C 1.891 178.127 176.300 -0.107 0.000 0.984 82 D CA 1.593 55.668 54.000 0.124 0.000 0.834 82 D CB -0.833 40.112 40.800 0.241 0.000 0.955 82 D HN 0.533 nan 8.370 nan 0.000 0.465 83 Y N 0.400 120.512 120.300 -0.313 0.000 2.097 83 Y HA -0.319 4.238 4.550 0.011 0.000 0.282 83 Y C 2.067 177.606 175.900 -0.601 0.000 1.152 83 Y CA 1.612 59.220 58.100 -0.820 0.000 1.136 83 Y CB -0.736 37.311 38.460 -0.688 0.000 0.975 83 Y HN -0.038 nan 8.280 nan 0.000 0.498 84 Y N 0.613 120.666 120.300 -0.412 0.000 2.242 84 Y HA -0.166 4.392 4.550 0.013 0.000 0.291 84 Y C 2.683 178.259 175.900 -0.540 0.000 1.137 84 Y CA 2.022 59.826 58.100 -0.493 0.000 1.181 84 Y CB -0.441 37.871 38.460 -0.248 0.000 0.989 84 Y HN 0.148 nan 8.280 nan 0.000 0.527 85 K N 0.071 120.243 120.400 -0.380 0.000 2.001 85 K HA -0.167 4.160 4.320 0.011 0.000 0.208 85 K C 1.763 178.171 176.600 -0.320 0.000 1.048 85 K CA 1.669 57.732 56.287 -0.374 0.000 0.932 85 K CB -0.096 32.142 32.500 -0.437 0.000 0.715 85 K HN 0.175 nan 8.250 nan 0.000 0.437 86 N N 0.236 118.744 118.700 -0.319 0.000 2.188 86 N HA -0.117 4.630 4.740 0.011 0.000 0.184 86 N C 1.748 177.029 175.510 -0.382 0.000 1.018 86 N CA 1.170 54.065 53.050 -0.259 0.000 0.858 86 N CB -0.084 38.324 38.487 -0.132 0.000 0.989 86 N HN 0.047 nan 8.380 nan 0.000 0.426 87 V N 0.140 119.639 119.914 -0.691 0.000 2.599 87 V HA -0.040 4.087 4.120 0.011 0.000 0.245 87 V C 1.159 176.712 176.094 -0.902 0.000 1.046 87 V CA 1.141 62.908 62.300 -0.888 0.000 1.065 87 V CB -0.231 30.715 31.823 -1.462 0.000 0.703 87 V HN 0.354 nan 8.190 nan 0.000 0.464 88 H N -0.960 117.739 119.070 -0.619 0.000 2.893 88 H HA 0.264 4.827 4.556 0.012 0.000 0.270 88 H C 1.006 176.070 175.328 -0.440 0.000 1.095 88 H CA 0.190 55.844 56.048 -0.657 0.000 1.186 88 H CB 0.092 29.140 29.762 -1.191 0.000 1.562 88 H HN 0.432 nan 8.280 nan 0.000 0.536 89 N N 1.434 119.981 118.700 -0.254 0.000 2.725 89 N HA -0.222 4.524 4.740 0.011 0.000 0.249 89 N C -0.169 175.253 175.510 -0.146 0.000 1.103 89 N CA 0.332 53.278 53.050 -0.173 0.000 0.707 89 N CB -0.882 37.538 38.487 -0.111 0.000 1.043 89 N HN 0.396 nan 8.380 nan 0.000 0.553 90 R N 0.597 120.991 120.500 -0.177 0.000 2.294 90 R HA 0.424 4.771 4.340 0.011 0.000 0.319 90 R C -0.341 175.819 176.300 -0.233 0.000 0.984 90 R CA -0.655 55.365 56.100 -0.134 0.000 0.861 90 R CB 0.564 30.834 30.300 -0.051 0.000 1.104 90 R HN 0.232 nan 8.270 nan 0.000 0.451 91 L N 4.444 125.538 121.223 -0.215 0.000 2.270 91 L HA 0.235 4.582 4.340 0.011 0.000 0.286 91 L C 0.471 177.205 176.870 -0.228 0.000 1.059 91 L CA -0.100 54.588 54.840 -0.253 0.000 0.839 91 L CB 0.865 42.855 42.059 -0.115 0.000 1.221 91 L HN 0.963 nan 8.230 nan 0.000 0.431 92 S N 1.881 117.410 115.700 -0.284 0.000 3.585 92 S HA -0.291 4.185 4.470 0.011 0.000 0.638 92 S C 0.824 175.234 174.600 -0.318 0.000 2.340 92 S CA 1.145 59.258 58.200 -0.145 0.000 2.517 92 S CB -0.393 62.749 63.200 -0.097 0.000 0.329 92 S HN 0.720 nan 8.310 nan 0.000 1.795 93 Y N 0.752 120.881 120.300 -0.284 0.000 2.457 93 Y HA 0.222 4.778 4.550 0.011 0.000 0.292 93 Y C 1.803 177.395 175.900 -0.513 0.000 1.125 93 Y CA 1.084 58.928 58.100 -0.427 0.000 1.254 93 Y CB -0.494 37.706 38.460 -0.433 0.000 1.012 93 Y HN 0.600 nan 8.280 nan 0.000 0.555 94 D N -0.364 119.507 120.400 -0.881 0.000 2.349 94 D HA 0.134 4.780 4.640 0.011 0.000 0.214 94 D C 1.827 177.876 176.300 -0.417 0.000 1.063 94 D CA 0.475 53.921 54.000 -0.923 0.000 0.847 94 D CB -0.128 39.931 40.800 -1.235 0.000 0.933 94 D HN 0.498 nan 8.370 nan 0.000 0.513 95 G N 0.935 109.536 108.800 -0.332 0.000 2.189 95 G HA2 -0.367 3.600 3.960 0.011 0.000 0.267 95 G HA3 -0.367 3.600 3.960 0.011 0.000 0.267 95 G C 0.572 175.372 174.900 -0.166 0.000 0.975 95 G CA 0.425 45.408 45.100 -0.194 0.000 0.644 95 G HN 0.505 nan 8.290 nan 0.000 0.537 96 N N 0.280 118.851 118.700 -0.214 0.000 2.433 96 N HA 0.290 5.036 4.740 0.011 0.000 0.270 96 N C 0.578 176.011 175.510 -0.127 0.000 1.354 96 N CA 0.207 53.174 53.050 -0.138 0.000 0.889 96 N CB -0.270 38.152 38.487 -0.109 0.000 1.285 96 N HN 0.415 nan 8.380 nan 0.000 0.503 97 N N -0.358 118.268 118.700 -0.123 0.000 2.747 97 N HA -0.219 4.528 4.740 0.011 0.000 0.249 97 N C -0.562 174.892 175.510 -0.093 0.000 1.107 97 N CA 0.259 53.289 53.050 -0.032 0.000 0.707 97 N CB -0.660 37.842 38.487 0.025 0.000 1.054 97 N HN 0.376 nan 8.380 nan 0.000 0.555 98 A N 0.343 122.997 122.820 -0.277 0.000 2.587 98 A HA 0.425 4.751 4.320 0.011 0.000 0.233 98 A C 1.028 178.557 177.584 -0.092 0.000 1.049 98 A CA 0.621 52.478 52.037 -0.301 0.000 0.754 98 A CB 0.242 18.766 19.000 -0.794 0.000 0.977 98 A HN 0.540 nan 8.150 nan 0.000 0.509 99 A N 2.221 125.097 122.820 0.093 0.000 2.511 99 A HA 0.478 4.805 4.320 0.011 0.000 0.242 99 A C 0.083 177.910 177.584 0.405 0.000 1.069 99 A CA 0.040 52.249 52.037 0.287 0.000 0.763 99 A CB -0.228 18.966 19.000 0.323 0.000 1.001 99 A HN 0.736 nan 8.150 nan 0.000 0.498 100 I N 2.877 123.711 120.570 0.439 0.000 2.330 100 I HA 0.309 4.486 4.170 0.011 0.000 0.289 100 I C 0.389 176.798 176.117 0.487 0.000 1.001 100 I CA -0.087 61.507 61.300 0.490 0.000 1.193 100 I CB 1.222 39.450 38.000 0.380 0.000 1.345 100 I HN 0.669 nan 8.210 nan 0.000 0.461 101 R N 4.264 125.031 120.500 0.446 0.000 2.460 101 R HA 0.705 5.052 4.340 0.011 0.000 0.303 101 R C -0.886 175.614 176.300 0.334 0.000 0.968 101 R CA -0.598 55.762 56.100 0.434 0.000 0.889 101 R CB 2.021 32.469 30.300 0.247 0.000 1.123 101 R HN 0.518 nan 8.270 nan 0.000 0.455 102 S N 0.512 116.456 115.700 0.406 0.000 2.541 102 S HA 0.424 4.901 4.470 0.011 0.000 0.280 102 S C -0.970 173.837 174.600 0.345 0.000 1.112 102 S CA -0.766 57.629 58.200 0.324 0.000 0.925 102 S CB 2.222 65.666 63.200 0.405 0.000 1.067 102 S HN 0.449 nan 8.310 nan 0.000 0.479 103 S N 1.769 117.586 115.700 0.194 0.000 2.473 103 S HA 0.722 5.199 4.470 0.011 0.000 0.307 103 S C 0.024 174.772 174.600 0.248 0.000 1.094 103 S CA -0.728 57.605 58.200 0.222 0.000 1.070 103 S CB 1.339 64.587 63.200 0.081 0.000 1.019 103 S HN 0.677 nan 8.310 nan 0.000 0.480 104 V N 0.537 120.597 119.914 0.244 0.000 3.234 104 V HA 0.664 4.791 4.120 0.011 0.000 0.317 104 V C 0.086 176.278 176.094 0.164 0.000 1.147 104 V CA -0.719 61.657 62.300 0.128 0.000 1.037 104 V CB 0.634 32.365 31.823 -0.154 0.000 1.148 104 V HN 0.978 nan 8.190 nan 0.000 0.455 105 H N -1.570 117.625 119.070 0.208 0.000 2.791 105 H HA -0.216 4.347 4.556 0.012 0.000 0.302 105 H C -0.459 175.033 175.328 0.274 0.000 1.198 105 H CA 1.203 57.377 56.048 0.211 0.000 1.145 105 H CB -1.845 27.909 29.762 -0.013 0.000 1.385 105 H HN 0.925 nan 8.280 nan 0.000 0.409 106 Y N 1.264 121.703 120.300 0.231 0.000 2.480 106 Y HA 0.318 4.875 4.550 0.012 0.000 0.341 106 Y C 1.123 177.115 175.900 0.153 0.000 1.031 106 Y CA 1.203 59.381 58.100 0.130 0.000 1.295 106 Y CB 0.478 38.940 38.460 0.003 0.000 1.162 106 Y HN 0.517 nan 8.280 nan 0.000 0.523 107 S N 3.586 119.108 115.700 -0.297 0.000 3.569 107 S HA -0.252 4.225 4.470 0.011 0.000 0.635 107 S C -0.931 173.724 174.600 0.092 0.000 2.396 107 S CA 0.732 58.792 58.200 -0.234 0.000 2.612 107 S CB -0.686 62.223 63.200 -0.486 0.000 0.331 107 S HN 0.876 nan 8.310 nan 0.000 1.764 108 Q N 0.224 120.065 119.800 0.069 0.000 2.340 108 Q HA 0.517 4.864 4.340 0.011 0.000 0.268 108 Q C 0.683 176.755 176.000 0.119 0.000 1.031 108 Q CA -0.073 55.763 55.803 0.055 0.000 0.804 108 Q CB 1.529 30.243 28.738 -0.039 0.000 1.286 108 Q HN 1.750 nan 8.270 nan 0.000 0.448 109 G N 1.825 110.704 108.800 0.132 0.000 2.258 109 G HA2 -0.342 3.625 3.960 0.011 0.000 0.274 109 G HA3 -0.342 3.625 3.960 0.011 0.000 0.274 109 G C -0.523 174.511 174.900 0.222 0.000 1.021 109 G CA 0.366 45.557 45.100 0.152 0.000 0.798 109 G HN 0.635 nan 8.290 nan 0.000 0.507 110 Y N 1.363 121.752 120.300 0.148 0.000 2.486 110 Y HA 0.399 4.956 4.550 0.011 0.000 0.348 110 Y C 0.665 176.671 175.900 0.176 0.000 1.000 110 Y CA -1.140 57.067 58.100 0.178 0.000 1.253 110 Y CB 0.414 39.021 38.460 0.244 0.000 1.140 110 Y HN 0.128 nan 8.280 nan 0.000 0.526 111 N N 5.993 124.550 118.700 -0.238 0.000 3.091 111 N HA 0.046 4.793 4.740 0.011 0.000 0.301 111 N C -0.808 174.450 175.510 -0.419 0.000 1.325 111 N CA 0.206 53.197 53.050 -0.097 0.000 1.143 111 N CB -0.579 38.033 38.487 0.208 0.000 1.450 111 N HN 0.624 nan 8.380 nan 0.000 0.542 112 N N -0.228 118.143 118.700 -0.547 0.000 3.355 112 N HA 0.572 5.319 4.740 0.011 0.000 0.238 112 N C -1.978 173.538 175.510 0.011 0.000 1.466 112 N CA -0.424 52.405 53.050 -0.369 0.000 0.882 112 N CB 1.413 39.693 38.487 -0.346 0.000 1.406 112 N HN 0.090 nan 8.380 nan 0.000 0.500 113 A N 0.454 123.343 122.820 0.116 0.000 2.589 113 A HA 0.779 5.106 4.320 0.011 0.000 0.296 113 A C -1.888 175.804 177.584 0.180 0.000 1.062 113 A CA -0.559 51.517 52.037 0.064 0.000 0.686 113 A CB 0.698 19.697 19.000 -0.001 0.000 1.282 113 A HN 0.753 nan 8.150 nan 0.000 0.404 114 F N -1.207 118.659 119.950 -0.140 0.000 2.703 114 F HA 0.657 5.190 4.527 0.011 0.000 0.308 114 F C -1.084 174.684 175.800 -0.052 0.000 1.126 114 F CA -1.351 56.631 58.000 -0.030 0.000 0.959 114 F CB 0.882 39.860 39.000 -0.036 0.000 1.297 114 F HN 0.826 nan 8.300 nan 0.000 0.441 115 W N 5.344 126.672 121.300 0.047 0.000 2.287 115 W HA 0.290 4.958 4.660 0.013 0.000 0.313 115 W C -0.495 176.054 176.519 0.050 0.000 1.267 115 W CA -0.304 57.017 57.345 -0.039 0.000 1.201 115 W CB 1.519 30.988 29.460 0.015 0.000 1.196 115 W HN 0.860 nan 8.180 nan 0.000 0.536 116 N N 3.921 122.201 118.700 -0.699 0.000 2.234 116 N HA 0.168 4.915 4.740 0.011 0.000 0.227 116 N C 0.968 176.129 175.510 -0.581 0.000 1.151 116 N CA 0.303 53.122 53.050 -0.385 0.000 0.865 116 N CB 0.371 38.752 38.487 -0.177 0.000 1.066 116 N HN 0.771 nan 8.380 nan 0.000 0.515 117 G N -0.933 107.231 108.800 -1.059 0.000 2.258 117 G HA2 -0.285 3.682 3.960 0.011 0.000 0.233 117 G HA3 -0.285 3.682 3.960 0.011 0.000 0.233 117 G C 0.838 175.434 174.900 -0.507 0.000 1.006 117 G CA 0.406 45.250 45.100 -0.426 0.000 0.620 117 G HN 0.421 nan 8.290 nan 0.000 0.511 118 S N -0.388 114.754 115.700 -0.930 0.000 2.663 118 S HA 0.372 4.849 4.470 0.011 0.000 0.247 118 S C 0.439 174.522 174.600 -0.862 0.000 1.074 118 S CA 1.130 58.968 58.200 -0.604 0.000 0.955 118 S CB 0.745 63.748 63.200 -0.329 0.000 0.901 118 S HN 1.175 nan 8.310 nan 0.000 0.505 119 Q N -0.429 118.595 119.800 -1.294 0.000 2.738 119 Q HA 0.537 4.884 4.340 0.011 0.000 0.301 119 Q C -1.599 174.055 176.000 -0.576 0.000 0.901 119 Q CA -1.036 54.339 55.803 -0.714 0.000 0.756 119 Q CB 0.667 29.197 28.738 -0.348 0.000 1.463 119 Q HN -0.041 nan 8.270 nan 0.000 0.432 120 M N 1.543 121.071 119.600 -0.120 0.000 2.277 120 M HA 0.518 5.005 4.480 0.011 0.000 0.350 120 M C -0.985 175.018 176.300 -0.496 0.000 1.180 120 M CA -0.661 54.519 55.300 -0.200 0.000 1.103 120 M CB 1.409 34.006 32.600 -0.006 0.000 1.577 120 M HN 0.587 nan 8.290 nan 0.000 0.459 121 V N 4.531 123.897 119.914 -0.912 0.000 2.525 121 V HA 0.434 4.561 4.120 0.011 0.000 0.299 121 V C -1.461 174.049 176.094 -0.974 0.000 1.034 121 V CA -0.752 60.932 62.300 -1.026 0.000 0.863 121 V CB 1.687 32.458 31.823 -1.755 0.000 0.999 121 V HN 0.689 nan 8.190 nan 0.000 0.423 122 Y N 2.157 122.332 120.300 -0.208 0.000 2.350 122 Y HA 0.722 5.279 4.550 0.011 0.000 0.338 122 Y C 0.853 176.840 175.900 0.146 0.000 0.961 122 Y CA -0.478 57.603 58.100 -0.030 0.000 1.100 122 Y CB 2.142 40.586 38.460 -0.026 0.000 1.179 122 Y HN 0.755 nan 8.280 nan 0.000 0.454 123 G N 1.072 110.130 108.800 0.431 0.000 2.562 123 G HA2 0.121 4.088 3.960 0.011 0.000 0.275 123 G HA3 0.121 4.088 3.960 0.011 0.000 0.275 123 G C 0.100 175.194 174.900 0.324 0.000 1.196 123 G CA -0.478 44.938 45.100 0.527 0.000 0.908 123 G HN 0.675 nan 8.290 nan 0.000 0.524 124 D N -0.242 120.354 120.400 0.327 0.000 2.339 124 D HA 0.223 4.870 4.640 0.011 0.000 0.217 124 D C 1.607 178.040 176.300 0.220 0.000 1.050 124 D CA 1.209 55.366 54.000 0.262 0.000 0.856 124 D CB 0.217 41.225 40.800 0.347 0.000 0.922 124 D HN 0.891 nan 8.370 nan 0.000 0.518 125 G N 2.249 111.179 108.800 0.217 0.000 2.846 125 G HA2 -0.231 3.736 3.960 0.011 0.000 0.660 125 G HA3 -0.231 3.736 3.960 0.011 0.000 0.660 125 G C 0.155 175.176 174.900 0.201 0.000 1.464 125 G CA 0.024 45.266 45.100 0.238 0.000 0.891 125 G HN 0.193 nan 8.290 nan 0.000 0.552 126 D N -0.552 119.957 120.400 0.180 0.000 2.340 126 D HA 0.393 5.040 4.640 0.011 0.000 0.217 126 D C 1.832 178.185 176.300 0.088 0.000 1.081 126 D CA 1.040 55.111 54.000 0.117 0.000 0.842 126 D CB -0.126 40.729 40.800 0.091 0.000 0.934 126 D HN 2.193 nan 8.370 nan 0.000 0.511 127 G N -1.136 107.727 108.800 0.104 0.000 2.199 127 G HA2 -0.371 3.596 3.960 0.011 0.000 0.254 127 G HA3 -0.371 3.596 3.960 0.011 0.000 0.254 127 G C 1.034 175.949 174.900 0.025 0.000 0.982 127 G CA 1.099 46.241 45.100 0.070 0.000 0.632 127 G HN 0.817 nan 8.290 nan 0.000 0.529 128 Q N -1.578 118.224 119.800 0.004 0.000 2.606 128 Q HA 0.400 4.747 4.340 0.011 0.000 0.215 128 Q C 2.475 178.388 176.000 -0.146 0.000 0.908 128 Q CA 1.837 57.606 55.803 -0.057 0.000 0.908 128 Q CB -0.597 28.114 28.738 -0.045 0.000 1.120 128 Q HN 0.700 nan 8.270 nan 0.000 0.628 129 T N 0.044 114.519 114.554 -0.131 0.000 2.857 129 T HA 0.269 4.626 4.350 0.011 0.000 0.266 129 T C -0.416 174.017 174.700 -0.444 0.000 1.048 129 T CA 0.972 62.896 62.100 -0.294 0.000 1.139 129 T CB -0.125 68.672 68.868 -0.119 0.000 0.874 129 T HN 0.329 nan 8.240 nan 0.000 0.455 130 F N -0.423 119.528 119.950 0.000 0.000 2.631 130 F HA 0.526 5.060 4.527 0.011 0.000 0.308 130 F C -0.306 175.521 175.800 0.046 0.000 1.097 130 F CA -2.071 55.959 58.000 0.050 0.000 0.952 130 F CB 1.398 40.454 39.000 0.093 0.000 1.307 130 F HN -0.075 nan 8.300 nan 0.000 0.450 131 I N -0.478 120.266 120.570 0.290 0.000 3.062 131 I HA 0.687 4.863 4.170 0.011 0.000 0.318 131 I C -2.628 173.604 176.117 0.191 0.000 1.026 131 I CA -2.841 58.576 61.300 0.195 0.000 1.096 131 I CB 1.008 39.089 38.000 0.134 0.000 1.348 131 I HN 0.228 nan 8.210 nan 0.000 0.543 132 P HA 0.039 nan 4.420 nan 0.000 0.260 132 P C 0.177 177.511 177.300 0.056 0.000 1.185 132 P CA 0.238 63.393 63.100 0.092 0.000 0.763 132 P CB 0.387 32.110 31.700 0.038 0.000 0.776 133 L N 3.058 124.312 121.223 0.052 0.000 2.465 133 L HA -0.127 4.220 4.340 0.011 0.000 0.224 133 L C 2.097 178.985 176.870 0.030 0.000 1.145 133 L CA 1.563 56.423 54.840 0.034 0.000 0.834 133 L CB -0.873 41.174 42.059 -0.019 0.000 0.944 133 L HN 0.364 nan 8.230 nan 0.000 0.451 134 S N -1.408 114.190 115.700 -0.171 0.000 2.555 134 S HA -0.031 4.446 4.470 0.011 0.000 0.230 134 S C 2.075 176.639 174.600 -0.060 0.000 0.978 134 S CA 0.508 58.447 58.200 -0.436 0.000 0.934 134 S CB -0.707 61.955 63.200 -0.897 0.000 0.766 134 S HN 0.391 nan 8.310 nan 0.000 0.533 135 G N 1.341 110.143 108.800 0.003 0.000 2.498 135 G HA2 0.237 4.204 3.960 0.011 0.000 0.219 135 G HA3 0.237 4.204 3.960 0.011 0.000 0.219 135 G C 0.584 175.544 174.900 0.099 0.000 1.119 135 G CA 0.326 45.485 45.100 0.098 0.000 0.766 135 G HN 0.719 nan 8.290 nan 0.000 0.552 136 G N -0.144 108.671 108.800 0.024 0.000 2.428 136 G HA2 0.435 4.402 3.960 0.011 0.000 0.320 136 G HA3 0.435 4.402 3.960 0.011 0.000 0.320 136 G C 0.724 175.490 174.900 -0.224 0.000 1.098 136 G CA -0.669 44.392 45.100 -0.066 0.000 0.984 136 G HN 0.163 nan 8.290 nan 0.000 0.444 137 I N 2.006 122.252 120.570 -0.539 0.000 2.286 137 I HA -0.172 4.005 4.170 0.011 0.000 0.248 137 I C 2.252 178.202 176.117 -0.277 0.000 1.115 137 I CA 1.877 62.733 61.300 -0.741 0.000 1.392 137 I CB 0.206 37.618 38.000 -0.979 0.000 1.065 137 I HN 0.576 nan 8.210 nan 0.000 0.418 138 D N 0.322 120.611 120.400 -0.185 0.000 2.178 138 D HA -0.168 4.479 4.640 0.011 0.000 0.202 138 D C 2.072 178.380 176.300 0.012 0.000 0.974 138 D CA 1.243 55.194 54.000 -0.082 0.000 0.841 138 D CB -0.976 39.774 40.800 -0.084 0.000 0.953 138 D HN 0.300 nan 8.370 nan 0.000 0.478 139 V N 0.627 120.544 119.914 0.005 0.000 2.295 139 V HA -0.218 3.909 4.120 0.011 0.000 0.246 139 V C 2.803 179.008 176.094 0.185 0.000 1.049 139 V CA 1.307 63.650 62.300 0.072 0.000 1.024 139 V CB -0.402 31.465 31.823 0.073 0.000 0.648 139 V HN 0.140 nan 8.190 nan 0.000 0.447 140 V N 0.313 120.334 119.914 0.177 0.000 2.261 140 V HA -0.274 3.853 4.120 0.011 0.000 0.246 140 V C 2.697 178.922 176.094 0.218 0.000 1.047 140 V CA 2.217 64.685 62.300 0.279 0.000 1.015 140 V CB -1.117 30.852 31.823 0.243 0.000 0.642 140 V HN 0.567 nan 8.190 nan 0.000 0.446 141 A N -0.843 122.061 122.820 0.140 0.000 1.969 141 A HA -0.271 4.056 4.320 0.011 0.000 0.218 141 A C 2.046 179.715 177.584 0.142 0.000 1.169 141 A CA 2.092 54.211 52.037 0.136 0.000 0.635 141 A CB -0.846 18.189 19.000 0.057 0.000 0.810 141 A HN 0.802 nan 8.150 nan 0.000 0.445 142 H N -0.213 118.880 119.070 0.039 0.000 2.265 142 H HA -0.149 4.413 4.556 0.011 0.000 0.295 142 H C 1.981 177.260 175.328 -0.081 0.000 1.084 142 H CA 2.142 58.186 56.048 -0.007 0.000 1.261 142 H CB 0.067 29.843 29.762 0.024 0.000 1.360 142 H HN 0.363 nan 8.280 nan 0.000 0.487 143 E N 0.082 120.430 120.200 0.247 0.000 2.106 143 E HA -0.107 4.250 4.350 0.011 0.000 0.192 143 E C 2.341 178.971 176.600 0.049 0.000 0.984 143 E CA 0.393 56.949 56.400 0.260 0.000 0.806 143 E CB -0.233 29.665 29.700 0.330 0.000 0.750 143 E HN 0.381 nan 8.360 nan 0.000 0.458 144 L N 1.039 122.263 121.223 0.001 0.000 2.131 144 L HA -0.102 4.244 4.340 0.011 0.000 0.210 144 L C 2.162 178.837 176.870 -0.325 0.000 1.092 144 L CA 1.595 56.320 54.840 -0.191 0.000 0.759 144 L CB -1.089 40.972 42.059 0.002 0.000 0.903 144 L HN 0.066 nan 8.230 nan 0.000 0.435 145 T N -1.922 112.522 114.554 -0.183 0.000 2.962 145 T HA -0.136 4.221 4.350 0.011 0.000 0.270 145 T C 1.639 176.175 174.700 -0.274 0.000 1.088 145 T CA 0.763 62.756 62.100 -0.179 0.000 1.127 145 T CB -0.273 68.592 68.868 -0.006 0.000 0.883 145 T HN 0.378 nan 8.240 nan 0.000 0.493 146 H N 0.800 119.711 119.070 -0.264 0.000 2.491 146 H HA 0.186 4.749 4.556 0.012 0.000 0.290 146 H C 2.493 177.564 175.328 -0.427 0.000 1.050 146 H CA 0.993 56.899 56.048 -0.237 0.000 1.309 146 H CB -0.303 29.396 29.762 -0.106 0.000 1.392 146 H HN 0.409 nan 8.280 nan 0.000 0.554 147 A N 0.634 122.970 122.820 -0.807 0.000 1.898 147 A HA -0.085 4.242 4.320 0.011 0.000 0.216 147 A C 2.786 180.243 177.584 -0.212 0.000 1.181 147 A CA 1.276 52.757 52.037 -0.927 0.000 0.620 147 A CB -0.729 17.086 19.000 -1.975 0.000 0.819 147 A HN 0.200 nan 8.150 nan 0.000 0.442 148 V N -0.176 119.585 119.914 -0.255 0.000 2.343 148 V HA -0.237 3.890 4.120 0.011 0.000 0.247 148 V C 2.741 178.812 176.094 -0.039 0.000 1.051 148 V CA 2.502 64.713 62.300 -0.149 0.000 1.036 148 V CB -1.303 30.318 31.823 -0.336 0.000 0.654 148 V HN 0.597 nan 8.190 nan 0.000 0.451 149 T N -0.435 114.098 114.554 -0.035 0.000 2.746 149 T HA -0.203 4.154 4.350 0.011 0.000 0.267 149 T C 1.649 176.381 174.700 0.054 0.000 1.039 149 T CA 1.689 63.806 62.100 0.029 0.000 1.142 149 T CB -0.420 68.502 68.868 0.090 0.000 0.866 149 T HN 0.463 nan 8.240 nan 0.000 0.444 150 D N 0.176 120.615 120.400 0.064 0.000 2.149 150 D HA -0.069 4.578 4.640 0.011 0.000 0.198 150 D C 1.385 177.667 176.300 -0.029 0.000 0.990 150 D CA 1.169 55.192 54.000 0.037 0.000 0.839 150 D CB -0.247 40.595 40.800 0.070 0.000 0.948 150 D HN 0.494 nan 8.370 nan 0.000 0.460 151 Y N -0.190 120.123 120.300 0.021 0.000 2.482 151 Y HA 0.040 4.597 4.550 0.012 0.000 0.270 151 Y C 2.017 177.903 175.900 -0.023 0.000 1.152 151 Y CA 0.704 58.816 58.100 0.021 0.000 1.292 151 Y CB 0.396 38.881 38.460 0.042 0.000 1.070 151 Y HN 0.036 nan 8.280 nan 0.000 0.528 152 T N -4.668 109.930 114.554 0.075 0.000 3.257 152 T HA 0.314 4.671 4.350 0.011 0.000 0.176 152 T C 2.062 176.752 174.700 -0.017 0.000 0.892 152 T CA 0.411 62.507 62.100 -0.006 0.000 1.147 152 T CB -0.745 68.073 68.868 -0.084 0.000 1.840 152 T HN -0.092 nan 8.240 nan 0.000 0.375 153 A N 1.070 123.881 122.820 -0.016 0.000 1.968 153 A HA 0.458 4.785 4.320 0.011 0.000 0.217 153 A C 2.173 179.770 177.584 0.022 0.000 1.169 153 A CA 1.507 53.546 52.037 0.003 0.000 0.638 153 A CB -1.589 17.425 19.000 0.023 0.000 0.812 153 A HN 1.959 nan 8.150 nan 0.000 0.446 154 G N -1.118 107.700 108.800 0.030 0.000 2.176 154 G HA2 -0.224 3.743 3.960 0.011 0.000 0.252 154 G HA3 -0.224 3.743 3.960 0.011 0.000 0.252 154 G C 0.050 174.986 174.900 0.061 0.000 1.024 154 G CA 0.219 45.340 45.100 0.034 0.000 0.755 154 G HN 0.517 nan 8.290 nan 0.000 0.507 155 L N 0.723 121.999 121.223 0.088 0.000 2.660 155 L HA 0.099 4.446 4.340 0.011 0.000 0.272 155 L C 1.650 178.598 176.870 0.129 0.000 1.194 155 L CA 0.000 54.907 54.840 0.111 0.000 0.945 155 L CB 0.165 42.309 42.059 0.141 0.000 1.212 155 L HN 0.192 nan 8.230 nan 0.000 0.490 156 I N 3.344 123.976 120.570 0.104 0.000 2.710 156 I HA -0.178 3.999 4.170 0.011 0.000 0.286 156 I C 0.269 176.472 176.117 0.144 0.000 1.181 156 I CA 0.105 61.471 61.300 0.110 0.000 1.430 156 I CB 0.042 38.084 38.000 0.070 0.000 1.367 156 I HN 0.504 nan 8.210 nan 0.000 0.577 157 Y N 5.414 125.726 120.300 0.020 0.000 2.830 157 Y HA 0.316 4.872 4.550 0.011 0.000 0.371 157 Y C 0.488 176.397 175.900 0.016 0.000 1.246 157 Y CA 0.099 58.205 58.100 0.011 0.000 1.890 157 Y CB -0.494 37.956 38.460 -0.017 0.000 1.995 157 Y HN 0.696 nan 8.280 nan 0.000 0.430 158 Q N 1.462 121.205 119.800 -0.096 0.000 2.426 158 Q HA 0.522 4.869 4.340 0.011 0.000 0.278 158 Q C 0.099 176.054 176.000 -0.076 0.000 1.007 158 Q CA -0.398 55.353 55.803 -0.087 0.000 0.850 158 Q CB 0.967 29.701 28.738 -0.007 0.000 1.427 158 Q HN 0.491 nan 8.270 nan 0.000 0.391 159 N N 0.181 118.837 118.700 -0.074 0.000 1.161 159 N HA -0.258 4.489 4.740 0.011 0.000 0.111 159 N C 0.986 176.451 175.510 -0.076 0.000 0.779 159 N CA 1.730 54.737 53.050 -0.071 0.000 0.845 159 N CB -0.706 37.742 38.487 -0.065 0.000 1.034 159 N HN 0.884 nan 8.380 nan 0.000 0.629 160 E N 0.347 120.483 120.200 -0.106 0.000 2.107 160 E HA -0.088 4.269 4.350 0.011 0.000 0.191 160 E C 1.931 178.618 176.600 0.146 0.000 0.982 160 E CA 1.507 57.830 56.400 -0.127 0.000 0.809 160 E CB -0.164 29.345 29.700 -0.318 0.000 0.756 160 E HN 0.627 nan 8.360 nan 0.000 0.459 161 S N 0.387 116.144 115.700 0.094 0.000 2.399 161 S HA -0.091 4.386 4.470 0.011 0.000 0.231 161 S C 2.172 176.835 174.600 0.106 0.000 1.022 161 S CA 1.033 59.310 58.200 0.128 0.000 0.983 161 S CB -0.537 62.715 63.200 0.086 0.000 0.803 161 S HN 0.290 nan 8.310 nan 0.000 0.480 162 G N 1.156 109.961 108.800 0.007 0.000 2.421 162 G HA2 0.186 4.152 3.960 0.011 0.000 0.217 162 G HA3 0.186 4.152 3.960 0.011 0.000 0.217 162 G C 1.596 176.430 174.900 -0.109 0.000 1.143 162 G CA 0.588 45.594 45.100 -0.156 0.000 0.784 162 G HN 0.763 nan 8.290 nan 0.000 0.541 163 A N 0.641 123.491 122.820 0.051 0.000 1.968 163 A HA 0.192 4.519 4.320 0.011 0.000 0.217 163 A C 2.323 180.054 177.584 0.246 0.000 1.169 163 A CA 0.768 52.906 52.037 0.169 0.000 0.638 163 A CB -0.235 18.969 19.000 0.340 0.000 0.812 163 A HN 0.364 nan 8.150 nan 0.000 0.446 164 I N 0.082 120.835 120.570 0.305 0.000 2.226 164 I HA -0.253 3.924 4.170 0.011 0.000 0.245 164 I C 2.496 178.740 176.117 0.211 0.000 1.100 164 I CA 1.348 62.793 61.300 0.241 0.000 1.374 164 I CB -0.488 37.664 38.000 0.254 0.000 1.057 164 I HN 0.395 nan 8.210 nan 0.000 0.413 165 N N 1.126 119.951 118.700 0.209 0.000 2.069 165 N HA -0.227 4.519 4.740 0.011 0.000 0.191 165 N C 1.782 177.461 175.510 0.282 0.000 1.031 165 N CA 1.649 54.854 53.050 0.260 0.000 0.852 165 N CB -0.071 38.605 38.487 0.315 0.000 1.018 165 N HN 0.267 nan 8.380 nan 0.000 0.423 166 E N 0.680 121.041 120.200 0.269 0.000 2.051 166 E HA -0.106 4.251 4.350 0.011 0.000 0.192 166 E C 1.895 178.614 176.600 0.197 0.000 0.991 166 E CA 1.057 57.627 56.400 0.282 0.000 0.799 166 E CB -0.486 29.321 29.700 0.179 0.000 0.748 166 E HN 0.460 nan 8.360 nan 0.000 0.449 167 A N 1.565 124.486 122.820 0.169 0.000 1.908 167 A HA -0.178 4.148 4.320 0.011 0.000 0.218 167 A C 2.211 179.848 177.584 0.089 0.000 1.181 167 A CA 1.175 53.286 52.037 0.123 0.000 0.627 167 A CB -0.511 18.549 19.000 0.100 0.000 0.818 167 A HN 0.160 nan 8.150 nan 0.000 0.445 168 I N 0.001 120.654 120.570 0.138 0.000 2.226 168 I HA -0.171 4.005 4.170 0.011 0.000 0.245 168 I C 2.525 178.735 176.117 0.156 0.000 1.100 168 I CA 1.714 63.134 61.300 0.200 0.000 1.374 168 I CB -1.376 36.791 38.000 0.278 0.000 1.057 168 I HN 0.232 nan 8.210 nan 0.000 0.413 169 S N 0.393 116.061 115.700 -0.053 0.000 2.402 169 S HA -0.141 4.336 4.470 0.011 0.000 0.229 169 S C 1.551 176.104 174.600 -0.079 0.000 1.021 169 S CA 1.005 59.004 58.200 -0.335 0.000 0.974 169 S CB -0.107 62.314 63.200 -1.298 0.000 0.800 169 S HN 0.414 nan 8.310 nan 0.000 0.484 170 D N 1.354 121.813 120.400 0.099 0.000 2.144 170 D HA 0.022 4.669 4.640 0.011 0.000 0.200 170 D C 1.791 178.119 176.300 0.047 0.000 0.978 170 D CA 0.722 54.845 54.000 0.205 0.000 0.833 170 D CB -0.227 40.691 40.800 0.198 0.000 0.961 170 D HN 0.360 nan 8.370 nan 0.000 0.470 171 I N -0.158 120.380 120.570 -0.053 0.000 2.163 171 I HA -0.244 3.933 4.170 0.011 0.000 0.240 171 I C 1.956 177.861 176.117 -0.353 0.000 1.081 171 I CA 0.888 62.034 61.300 -0.257 0.000 1.353 171 I CB -0.188 37.517 38.000 -0.491 0.000 1.054 171 I HN -0.108 nan 8.210 nan 0.000 0.407 172 F N 0.788 120.727 119.950 -0.019 0.000 2.367 172 F HA 0.013 4.545 4.527 0.009 0.000 0.298 172 F C 2.488 178.192 175.800 -0.160 0.000 1.094 172 F CA 1.075 59.037 58.000 -0.063 0.000 1.409 172 F CB -1.179 37.880 39.000 0.098 0.000 1.064 172 F HN -0.007 nan 8.300 nan 0.000 0.528 173 G N -0.618 108.218 108.800 0.061 0.000 2.446 173 G HA2 -0.241 3.725 3.960 0.011 0.000 0.217 173 G HA3 -0.241 3.725 3.960 0.011 0.000 0.217 173 G C 1.767 176.609 174.900 -0.097 0.000 1.168 173 G CA 1.611 46.718 45.100 0.011 0.000 0.771 173 G HN 0.280 nan 8.290 nan 0.000 0.551 174 T N 1.203 115.685 114.554 -0.121 0.000 2.777 174 T HA 0.010 4.366 4.350 0.011 0.000 0.266 174 T C 2.410 176.993 174.700 -0.194 0.000 1.040 174 T CA 0.751 62.733 62.100 -0.198 0.000 1.141 174 T CB -0.175 68.529 68.868 -0.273 0.000 0.868 174 T HN 0.136 nan 8.240 nan 0.000 0.444 175 L N 0.762 121.827 121.223 -0.263 0.000 2.141 175 L HA -0.052 4.295 4.340 0.011 0.000 0.209 175 L C 2.555 179.203 176.870 -0.370 0.000 1.094 175 L CA 0.704 55.385 54.840 -0.264 0.000 0.763 175 L CB -0.533 41.381 42.059 -0.241 0.000 0.908 175 L HN 0.166 nan 8.230 nan 0.000 0.437 176 V N -0.210 119.384 119.914 -0.532 0.000 2.427 176 V HA -0.268 3.859 4.120 0.011 0.000 0.248 176 V C 2.428 178.440 176.094 -0.138 0.000 1.051 176 V CA 1.786 63.805 62.300 -0.470 0.000 1.048 176 V CB -0.386 31.209 31.823 -0.380 0.000 0.666 176 V HN 0.491 nan 8.190 nan 0.000 0.456 177 E N -0.300 119.802 120.200 -0.164 0.000 2.110 177 E HA -0.228 4.129 4.350 0.011 0.000 0.193 177 E C 2.073 178.567 176.600 -0.176 0.000 0.988 177 E CA 1.459 57.746 56.400 -0.188 0.000 0.804 177 E CB -0.143 29.398 29.700 -0.266 0.000 0.745 177 E HN 0.582 nan 8.360 nan 0.000 0.458 178 F N -0.446 119.393 119.950 -0.186 0.000 2.186 178 F HA -0.146 4.389 4.527 0.014 0.000 0.299 178 F C 2.209 177.992 175.800 -0.029 0.000 1.090 178 F CA 1.364 59.285 58.000 -0.131 0.000 1.307 178 F CB -0.474 38.419 39.000 -0.179 0.000 1.019 178 F HN 0.176 nan 8.300 nan 0.000 0.489 179 Y N 0.497 120.826 120.300 0.048 0.000 2.224 179 Y HA -0.156 4.399 4.550 0.008 0.000 0.289 179 Y C 2.215 178.137 175.900 0.038 0.000 1.146 179 Y CA 1.193 59.327 58.100 0.056 0.000 1.182 179 Y CB -0.545 37.965 38.460 0.083 0.000 0.983 179 Y HN -0.028 nan 8.280 nan 0.000 0.524 180 A N 0.271 123.095 122.820 0.007 0.000 2.066 180 A HA -0.098 4.229 4.320 0.011 0.000 0.218 180 A C 1.231 178.770 177.584 -0.074 0.000 1.157 180 A CA 0.980 52.983 52.037 -0.057 0.000 0.670 180 A CB -0.693 18.334 19.000 0.045 0.000 0.804 180 A HN 0.679 nan 8.150 nan 0.000 0.453 181 N N -2.763 115.894 118.700 -0.071 0.000 2.735 181 N HA -0.183 4.564 4.740 0.011 0.000 0.248 181 N C -0.212 175.250 175.510 -0.080 0.000 1.083 181 N CA 1.514 54.523 53.050 -0.069 0.000 0.703 181 N CB -1.944 36.514 38.487 -0.048 0.000 1.005 181 N HN 0.804 nan 8.380 nan 0.000 0.550 182 K N 1.160 121.497 120.400 -0.105 0.000 2.449 182 K HA 0.528 4.855 4.320 0.011 0.000 0.257 182 K C 0.513 177.032 176.600 -0.134 0.000 0.989 182 K CA -0.062 56.174 56.287 -0.084 0.000 0.916 182 K CB 0.024 32.503 32.500 -0.035 0.000 1.136 182 K HN 0.407 nan 8.250 nan 0.000 0.439 183 N N 2.510 121.137 118.700 -0.122 0.000 2.689 183 N HA -0.118 4.629 4.740 0.011 0.000 0.263 183 N C -2.194 173.169 175.510 -0.244 0.000 0.987 183 N CA 0.879 53.846 53.050 -0.138 0.000 0.782 183 N CB -0.915 37.519 38.487 -0.088 0.000 0.903 183 N HN 0.648 nan 8.380 nan 0.000 0.547 184 P HA 0.232 nan 4.420 nan 0.000 0.274 184 P C -0.109 176.765 177.300 -0.710 0.000 1.237 184 P CA 0.332 62.962 63.100 -0.783 0.000 0.793 184 P CB 0.869 31.740 31.700 -1.382 0.000 0.977 185 D N -1.071 118.898 120.400 -0.718 0.000 2.792 185 D HA 0.248 4.895 4.640 0.011 0.000 0.335 185 D C -1.299 174.897 176.300 -0.173 0.000 1.353 185 D CA -0.587 53.266 54.000 -0.245 0.000 0.839 185 D CB -0.217 40.538 40.800 -0.076 0.000 1.396 185 D HN 0.247 nan 8.370 nan 0.000 0.479 186 W N 0.302 121.651 121.300 0.081 0.000 2.862 186 W HA 0.326 4.991 4.660 0.008 0.000 0.426 186 W C -0.260 176.264 176.519 0.008 0.000 0.950 186 W CA -0.418 56.979 57.345 0.087 0.000 2.150 186 W CB 0.619 30.124 29.460 0.075 0.000 1.161 186 W HN 0.108 nan 8.180 nan 0.000 0.696 187 E N 0.882 121.166 120.200 0.139 0.000 2.222 187 E HA 0.423 4.780 4.350 0.011 0.000 0.267 187 E C -0.239 176.374 176.600 0.022 0.000 0.963 187 E CA -0.868 55.587 56.400 0.091 0.000 0.837 187 E CB 2.333 32.087 29.700 0.090 0.000 1.183 187 E HN -0.206 nan 8.360 nan 0.000 0.403 188 I N 0.589 121.151 120.570 -0.013 0.000 2.389 188 I HA 0.289 4.466 4.170 0.011 0.000 0.288 188 I C 1.093 177.163 176.117 -0.079 0.000 0.999 188 I CA -0.222 61.051 61.300 -0.045 0.000 1.129 188 I CB 0.357 38.331 38.000 -0.042 0.000 1.288 188 I HN 0.877 nan 8.210 nan 0.000 0.444 189 G N 5.267 114.045 108.800 -0.037 0.000 2.157 189 G HA2 -0.237 3.730 3.960 0.011 0.000 0.239 189 G HA3 -0.237 3.730 3.960 0.011 0.000 0.239 189 G C 0.920 175.865 174.900 0.073 0.000 0.982 189 G CA 0.381 45.496 45.100 0.025 0.000 0.650 189 G HN 0.710 nan 8.290 nan 0.000 0.527 190 E N 0.957 121.176 120.200 0.031 0.000 2.209 190 E HA -0.139 4.218 4.350 0.011 0.000 0.196 190 E C 1.210 177.855 176.600 0.074 0.000 0.993 190 E CA 1.570 58.008 56.400 0.063 0.000 0.819 190 E CB -0.341 29.379 29.700 0.034 0.000 0.745 190 E HN 0.427 nan 8.360 nan 0.000 0.477 191 D N 0.933 121.365 120.400 0.052 0.000 2.317 191 D HA -0.052 4.595 4.640 0.011 0.000 0.211 191 D C 1.800 178.157 176.300 0.095 0.000 0.966 191 D CA 1.392 55.421 54.000 0.049 0.000 0.876 191 D CB 0.587 41.394 40.800 0.013 0.000 0.927 191 D HN 0.355 nan 8.370 nan 0.000 0.519 192 V N -2.992 117.022 119.914 0.165 0.000 3.432 192 V HA 0.245 4.372 4.120 0.011 0.000 0.298 192 V C 0.084 176.384 176.094 0.342 0.000 1.464 192 V CA -0.694 61.752 62.300 0.242 0.000 1.046 192 V CB -0.633 31.353 31.823 0.273 0.000 0.887 192 V HN -0.137 nan 8.190 nan 0.000 0.441 193 Y N 3.760 124.100 120.300 0.066 0.000 2.304 193 Y HA 0.475 5.031 4.550 0.011 0.000 0.328 193 Y C 1.188 176.979 175.900 -0.182 0.000 1.123 193 Y CA 0.293 58.269 58.100 -0.207 0.000 1.218 193 Y CB 0.669 38.982 38.460 -0.246 0.000 1.207 193 Y HN 0.639 nan 8.280 nan 0.000 0.495 194 T N 5.451 119.551 114.554 -0.757 0.000 2.587 194 T HA -0.125 4.232 4.350 0.011 0.000 0.493 194 T C -1.941 172.596 174.700 -0.271 0.000 0.797 194 T CA 0.064 61.800 62.100 -0.607 0.000 2.583 194 T CB -0.950 67.428 68.868 -0.816 0.000 1.650 194 T HN 0.668 nan 8.240 nan 0.000 0.477 195 P HA -0.034 nan 4.420 nan 0.000 0.222 195 P C 1.835 179.092 177.300 -0.072 0.000 1.147 195 P CA 1.402 64.459 63.100 -0.071 0.000 0.790 195 P CB -0.461 31.222 31.700 -0.028 0.000 0.780 196 G N -0.203 108.538 108.800 -0.099 0.000 2.448 196 G HA2 -0.016 3.951 3.960 0.011 0.000 0.218 196 G HA3 -0.016 3.951 3.960 0.011 0.000 0.218 196 G C 0.757 175.613 174.900 -0.074 0.000 1.135 196 G CA 0.206 45.260 45.100 -0.077 0.000 0.784 196 G HN 0.273 nan 8.290 nan 0.000 0.543 197 I N 0.799 121.308 120.570 -0.101 0.000 2.433 197 I HA 0.327 4.504 4.170 0.011 0.000 0.292 197 I C 0.028 176.119 176.117 -0.043 0.000 1.001 197 I CA -0.786 60.470 61.300 -0.072 0.000 1.119 197 I CB 2.286 40.231 38.000 -0.092 0.000 1.289 197 I HN -0.014 nan 8.210 nan 0.000 0.438 198 S N 4.292 119.983 115.700 -0.015 0.000 2.586 198 S HA 0.580 5.057 4.470 0.011 0.000 0.274 198 S C 1.045 175.662 174.600 0.028 0.000 1.281 198 S CA 0.388 58.591 58.200 0.004 0.000 1.035 198 S CB 1.215 64.418 63.200 0.003 0.000 0.962 198 S HN 1.231 nan 8.310 nan 0.000 0.512 199 G N 2.861 111.687 108.800 0.042 0.000 2.155 199 G HA2 -0.210 3.757 3.960 0.011 0.000 0.257 199 G HA3 -0.210 3.757 3.960 0.011 0.000 0.257 199 G C -0.206 174.766 174.900 0.121 0.000 0.983 199 G CA 0.502 45.642 45.100 0.065 0.000 0.676 199 G HN 1.093 nan 8.290 nan 0.000 0.528 200 D N -0.180 120.307 120.400 0.146 0.000 2.549 200 D HA 0.818 5.465 4.640 0.011 0.000 0.270 200 D C 0.478 176.894 176.300 0.193 0.000 1.181 200 D CA 0.036 54.190 54.000 0.257 0.000 1.070 200 D CB 1.245 42.211 40.800 0.277 0.000 1.154 200 D HN 1.063 nan 8.370 nan 0.000 0.602 201 S N -2.055 113.638 115.700 -0.012 0.000 2.636 201 S HA 0.260 4.737 4.470 0.011 0.000 0.266 201 S C 0.757 174.808 174.600 -0.915 0.000 1.147 201 S CA -0.880 57.151 58.200 -0.282 0.000 0.815 201 S CB 0.187 63.295 63.200 -0.154 0.000 1.119 201 S HN 0.343 nan 8.310 nan 0.000 0.470 202 L N 0.546 121.273 121.223 -0.827 0.000 2.017 202 L HA 0.109 4.456 4.340 0.011 0.000 0.208 202 L C 1.144 177.634 176.870 -0.633 0.000 1.073 202 L CA 1.284 55.646 54.840 -0.797 0.000 0.745 202 L CB -0.545 41.252 42.059 -0.436 0.000 0.894 202 L HN 0.750 nan 8.230 nan 0.000 0.432 203 R N -2.094 118.151 120.500 -0.426 0.000 2.733 203 R HA 0.514 4.860 4.340 0.011 0.000 0.272 203 R C -1.126 175.231 176.300 0.096 0.000 1.029 203 R CA -0.662 55.369 56.100 -0.115 0.000 0.888 203 R CB 1.417 31.720 30.300 0.005 0.000 1.251 203 R HN -0.190 nan 8.270 nan 0.000 0.464 204 S N 0.184 116.046 115.700 0.271 0.000 2.500 204 S HA 0.400 4.877 4.470 0.011 0.000 0.301 204 S C 0.417 175.066 174.600 0.081 0.000 1.092 204 S CA -0.882 57.428 58.200 0.183 0.000 1.030 204 S CB 1.488 64.788 63.200 0.166 0.000 1.031 204 S HN 0.752 nan 8.310 nan 0.000 0.483 205 M N 2.877 122.520 119.600 0.072 0.000 2.287 205 M HA 0.001 4.488 4.480 0.011 0.000 0.266 205 M C 2.317 178.483 176.300 -0.225 0.000 1.079 205 M CA 1.179 56.500 55.300 0.035 0.000 1.146 205 M CB -0.405 32.341 32.600 0.243 0.000 1.374 205 M HN 0.838 nan 8.290 nan 0.000 0.435 206 S N -0.494 114.895 115.700 -0.519 0.000 2.402 206 S HA -0.110 4.367 4.470 0.011 0.000 0.229 206 S C 0.650 174.878 174.600 -0.621 0.000 1.021 206 S CA 1.239 58.689 58.200 -1.249 0.000 0.974 206 S CB -0.177 62.162 63.200 -1.435 0.000 0.800 206 S HN 0.448 nan 8.310 nan 0.000 0.484 207 D N 0.855 121.061 120.400 -0.323 0.000 2.472 207 D HA 0.405 5.052 4.640 0.011 0.000 0.248 207 D C -2.554 173.688 176.300 -0.098 0.000 1.271 207 D CA -2.082 51.799 54.000 -0.198 0.000 0.888 207 D CB 1.366 42.056 40.800 -0.184 0.000 1.337 207 D HN -0.102 nan 8.370 nan 0.000 0.526 208 P HA -0.115 nan 4.420 nan 0.000 0.218 208 P C 1.280 178.608 177.300 0.046 0.000 1.146 208 P CA 1.313 64.440 63.100 0.045 0.000 0.813 208 P CB 0.270 32.011 31.700 0.070 0.000 0.778 209 A N 0.042 122.872 122.820 0.017 0.000 1.978 209 A HA -0.252 4.075 4.320 0.011 0.000 0.220 209 A C 2.251 179.798 177.584 -0.063 0.000 1.170 209 A CA 1.882 53.928 52.037 0.014 0.000 0.636 209 A CB -1.249 17.766 19.000 0.026 0.000 0.810 209 A HN 0.142 nan 8.150 nan 0.000 0.448 210 K N -1.837 118.463 120.400 -0.168 0.000 2.173 210 K HA -0.205 4.122 4.320 0.011 0.000 0.207 210 K C 0.298 176.564 176.600 -0.556 0.000 1.046 210 K CA 1.836 57.883 56.287 -0.400 0.000 0.929 210 K CB -0.246 31.926 32.500 -0.546 0.000 0.720 210 K HN 0.599 nan 8.250 nan 0.000 0.453 211 Y N -1.116 119.184 120.300 0.000 0.000 2.696 211 Y HA 0.291 4.847 4.550 0.011 0.000 0.260 211 Y C 0.961 176.864 175.900 0.006 0.000 1.165 211 Y CA -0.115 57.985 58.100 -0.000 0.000 1.189 211 Y CB 1.212 39.662 38.460 -0.017 0.000 1.180 211 Y HN 0.226 nan 8.280 nan 0.000 0.538 212 G N -0.338 108.518 108.800 0.094 0.000 2.176 212 G HA2 -0.245 3.722 3.960 0.011 0.000 0.253 212 G HA3 -0.245 3.722 3.960 0.011 0.000 0.253 212 G C -0.182 174.770 174.900 0.087 0.000 0.979 212 G CA 0.059 45.206 45.100 0.078 0.000 0.641 212 G HN 0.272 nan 8.290 nan 0.000 0.530 213 D N 1.718 122.182 120.400 0.106 0.000 2.253 213 D HA 0.467 5.114 4.640 0.011 0.000 0.249 213 D C -1.970 174.407 176.300 0.128 0.000 1.049 213 D CA -1.193 52.874 54.000 0.112 0.000 0.929 213 D CB 1.402 42.275 40.800 0.122 0.000 1.176 213 D HN 0.153 nan 8.370 nan 0.000 0.437 214 P HA 0.061 nan 4.420 nan 0.000 0.269 214 P C -0.123 177.306 177.300 0.215 0.000 1.209 214 P CA -0.081 63.129 63.100 0.184 0.000 0.776 214 P CB 0.719 32.528 31.700 0.182 0.000 0.876 215 D N -0.881 119.697 120.400 0.295 0.000 2.540 215 D HA 0.097 4.744 4.640 0.011 0.000 0.229 215 D C -0.064 176.598 176.300 0.603 0.000 1.250 215 D CA 0.074 54.297 54.000 0.372 0.000 0.817 215 D CB -0.277 40.740 40.800 0.361 0.000 1.060 215 D HN 0.413 nan 8.370 nan 0.000 0.508 216 H N -0.666 118.599 119.070 0.325 0.000 3.085 216 H HA 0.059 4.621 4.556 0.011 0.000 0.356 216 H C -0.826 174.628 175.328 0.209 0.000 1.178 216 H CA -0.561 55.624 56.048 0.229 0.000 1.214 216 H CB 1.431 31.170 29.762 -0.039 0.000 1.881 216 H HN -0.156 nan 8.280 nan 0.000 0.538 217 Y N 3.128 123.349 120.300 -0.132 0.000 2.256 217 Y HA -0.262 4.295 4.550 0.012 0.000 0.288 217 Y C 2.488 178.443 175.900 0.092 0.000 1.155 217 Y CA 2.420 60.543 58.100 0.039 0.000 1.203 217 Y CB 0.171 38.631 38.460 0.000 0.000 0.980 217 Y HN 0.584 nan 8.280 nan 0.000 0.530 218 S N -0.381 115.471 115.700 0.252 0.000 2.447 218 S HA -0.155 4.321 4.470 0.011 0.000 0.233 218 S C 1.475 176.102 174.600 0.045 0.000 1.006 218 S CA 1.115 59.404 58.200 0.148 0.000 0.957 218 S CB -0.412 62.903 63.200 0.191 0.000 0.773 218 S HN 0.555 nan 8.310 nan 0.000 0.507 219 K N 1.682 122.135 120.400 0.089 0.000 2.417 219 K HA 0.127 4.454 4.320 0.011 0.000 0.196 219 K C 0.565 177.193 176.600 0.046 0.000 1.023 219 K CA -0.309 56.022 56.287 0.073 0.000 1.122 219 K CB 0.002 32.582 32.500 0.133 0.000 0.850 219 K HN 0.597 nan 8.250 nan 0.000 0.521 220 R N 0.896 121.362 120.500 -0.057 0.000 2.640 220 R HA -0.060 4.287 4.340 0.011 0.000 0.270 220 R C -0.607 175.677 176.300 -0.027 0.000 1.024 220 R CA -0.290 55.754 56.100 -0.094 0.000 1.085 220 R CB 0.086 30.146 30.300 -0.401 0.000 0.963 220 R HN -0.001 nan 8.270 nan 0.000 0.426 221 Y N 2.995 123.254 120.300 -0.069 0.000 2.377 221 Y HA 0.069 4.626 4.550 0.011 0.000 0.330 221 Y C 0.704 176.554 175.900 -0.084 0.000 1.108 221 Y CA 0.589 58.659 58.100 -0.050 0.000 1.308 221 Y CB 1.251 39.705 38.460 -0.011 0.000 1.216 221 Y HN 0.854 nan 8.280 nan 0.000 0.518 222 T N 1.434 115.536 114.554 -0.753 0.000 3.044 222 T HA 0.389 4.746 4.350 0.011 0.000 0.260 222 T C 0.841 175.099 174.700 -0.737 0.000 1.019 222 T CA 0.135 61.879 62.100 -0.593 0.000 0.921 222 T CB -0.276 68.392 68.868 -0.333 0.000 1.053 222 T HN 0.738 nan 8.240 nan 0.000 0.533 223 G N 1.575 109.516 108.800 -1.431 0.000 2.494 223 G HA2 0.417 4.384 3.960 0.011 0.000 0.270 223 G HA3 0.417 4.384 3.960 0.011 0.000 0.270 223 G C 0.810 175.567 174.900 -0.237 0.000 1.423 223 G CA 0.283 44.998 45.100 -0.642 0.000 1.055 223 G HN 0.357 nan 8.290 nan 0.000 0.536 224 T N -3.576 111.004 114.554 0.044 0.000 3.040 224 T HA 0.474 4.831 4.350 0.011 0.000 0.266 224 T C 1.151 175.946 174.700 0.159 0.000 1.005 224 T CA 0.908 63.056 62.100 0.079 0.000 0.906 224 T CB -0.207 68.682 68.868 0.035 0.000 1.082 224 T HN 0.905 nan 8.240 nan 0.000 0.531 225 Q N 1.490 121.444 119.800 0.256 0.000 2.471 225 Q HA 0.462 4.809 4.340 0.011 0.000 0.223 225 Q C 0.486 176.579 176.000 0.155 0.000 1.045 225 Q CA 0.189 56.094 55.803 0.169 0.000 0.956 225 Q CB -0.693 28.117 28.738 0.120 0.000 1.249 225 Q HN 0.490 nan 8.270 nan 0.000 0.549 226 D N 0.453 120.909 120.400 0.094 0.000 2.701 226 D HA -0.234 4.413 4.640 0.011 0.000 0.235 226 D C -0.499 175.861 176.300 0.100 0.000 1.155 226 D CA 1.384 55.450 54.000 0.110 0.000 0.649 226 D CB -1.912 38.932 40.800 0.073 0.000 1.050 226 D HN 0.854 nan 8.370 nan 0.000 0.425 227 N N -1.237 117.518 118.700 0.092 0.000 2.727 227 N HA -0.188 4.559 4.740 0.011 0.000 0.249 227 N C 0.911 176.437 175.510 0.027 0.000 1.048 227 N CA 1.454 54.532 53.050 0.046 0.000 0.714 227 N CB -1.572 36.915 38.487 -0.000 0.000 0.959 227 N HN 1.178 nan 8.380 nan 0.000 0.544 228 G N -1.166 107.698 108.800 0.107 0.000 2.171 228 G HA2 0.047 4.013 3.960 0.011 0.000 0.238 228 G HA3 0.047 4.013 3.960 0.011 0.000 0.238 228 G C 0.783 175.804 174.900 0.203 0.000 1.039 228 G CA 0.669 45.840 45.100 0.118 0.000 0.759 228 G HN 1.567 nan 8.290 nan 0.000 0.501 229 G N -2.127 106.836 108.800 0.273 0.000 2.272 229 G HA2 -0.015 3.951 3.960 0.011 0.000 0.280 229 G HA3 -0.015 3.951 3.960 0.011 0.000 0.280 229 G C 1.602 176.549 174.900 0.079 0.000 1.067 229 G CA 1.355 46.570 45.100 0.191 0.000 0.902 229 G HN 2.164 nan 8.290 nan 0.000 0.500 230 V N -3.673 116.219 119.914 -0.037 0.000 2.515 230 V HA -0.068 4.059 4.120 0.011 0.000 0.250 230 V C 1.960 177.972 176.094 -0.136 0.000 1.058 230 V CA 2.461 64.647 62.300 -0.189 0.000 1.064 230 V CB -0.625 30.845 31.823 -0.588 0.000 0.675 230 V HN 0.528 nan 8.190 nan 0.000 0.461 231 H N -0.869 118.233 119.070 0.054 0.000 2.539 231 H HA 0.438 5.001 4.556 0.011 0.000 0.269 231 H C 1.755 177.123 175.328 0.067 0.000 0.980 231 H CA 0.831 56.934 56.048 0.092 0.000 1.152 231 H CB 0.283 30.095 29.762 0.083 0.000 1.407 231 H HN 0.421 nan 8.280 nan 0.000 0.564 232 I N -0.320 120.336 120.570 0.143 0.000 2.962 232 I HA -0.093 4.084 4.170 0.011 0.000 0.246 232 I C 1.395 177.604 176.117 0.153 0.000 1.091 232 I CA 0.194 61.556 61.300 0.103 0.000 1.469 232 I CB 0.062 38.060 38.000 -0.003 0.000 1.324 232 I HN 0.097 nan 8.210 nan 0.000 0.461 233 N N 1.263 120.074 118.700 0.184 0.000 2.519 233 N HA -0.121 4.626 4.740 0.011 0.000 0.186 233 N C 1.859 177.569 175.510 0.334 0.000 1.062 233 N CA 1.376 54.585 53.050 0.265 0.000 0.910 233 N CB -0.346 38.284 38.487 0.237 0.000 0.958 233 N HN 0.377 nan 8.380 nan 0.000 0.445 234 S N -0.746 115.098 115.700 0.240 0.000 2.442 234 S HA -0.069 4.408 4.470 0.011 0.000 0.236 234 S C 2.151 176.847 174.600 0.159 0.000 1.007 234 S CA 0.980 59.303 58.200 0.205 0.000 0.965 234 S CB -0.892 62.414 63.200 0.176 0.000 0.773 234 S HN 0.337 nan 8.310 nan 0.000 0.504 235 G N 2.235 111.133 108.800 0.163 0.000 2.469 235 G HA2 -0.171 3.796 3.960 0.011 0.000 0.220 235 G HA3 -0.171 3.796 3.960 0.011 0.000 0.220 235 G C 1.317 176.286 174.900 0.115 0.000 1.136 235 G CA 1.114 46.292 45.100 0.130 0.000 0.759 235 G HN 0.597 nan 8.290 nan 0.000 0.562 236 I N 0.582 121.253 120.570 0.168 0.000 2.179 236 I HA -0.139 4.038 4.170 0.011 0.000 0.242 236 I C 2.446 178.561 176.117 -0.003 0.000 1.088 236 I CA 0.628 62.021 61.300 0.155 0.000 1.357 236 I CB -0.112 38.092 38.000 0.341 0.000 1.051 236 I HN 0.076 nan 8.210 nan 0.000 0.409 237 I N 0.530 121.049 120.570 -0.085 0.000 2.333 237 I HA -0.181 3.996 4.170 0.011 0.000 0.246 237 I C 2.165 178.221 176.117 -0.101 0.000 1.106 237 I CA 1.288 62.500 61.300 -0.146 0.000 1.411 237 I CB -1.704 36.207 38.000 -0.150 0.000 1.082 237 I HN 0.261 nan 8.210 nan 0.000 0.420 238 N N 1.436 120.115 118.700 -0.035 0.000 2.104 238 N HA -0.233 4.514 4.740 0.011 0.000 0.190 238 N C 1.831 177.313 175.510 -0.046 0.000 1.024 238 N CA 1.279 54.318 53.050 -0.018 0.000 0.853 238 N CB -0.316 38.199 38.487 0.047 0.000 1.008 238 N HN 0.267 nan 8.380 nan 0.000 0.424 239 K N 1.140 121.504 120.400 -0.059 0.000 2.026 239 K HA 0.052 4.379 4.320 0.011 0.000 0.208 239 K C 1.790 178.306 176.600 -0.140 0.000 1.048 239 K CA 1.419 57.644 56.287 -0.102 0.000 0.929 239 K CB -0.647 31.782 32.500 -0.117 0.000 0.713 239 K HN 0.109 nan 8.250 nan 0.000 0.439 240 A N 0.577 123.274 122.820 -0.205 0.000 1.902 240 A HA -0.062 4.264 4.320 0.011 0.000 0.217 240 A C 2.403 179.799 177.584 -0.313 0.000 1.181 240 A CA 2.149 53.973 52.037 -0.355 0.000 0.623 240 A CB -1.172 17.409 19.000 -0.699 0.000 0.818 240 A HN 0.447 nan 8.150 nan 0.000 0.443 241 A N -1.443 121.215 122.820 -0.271 0.000 1.902 241 A HA -0.129 4.198 4.320 0.011 0.000 0.217 241 A C 2.160 179.590 177.584 -0.256 0.000 1.181 241 A CA 1.744 53.592 52.037 -0.314 0.000 0.623 241 A CB -0.847 17.893 19.000 -0.433 0.000 0.818 241 A HN 0.801 nan 8.150 nan 0.000 0.443 242 Y N 0.512 120.586 120.300 -0.377 0.000 2.181 242 Y HA -0.143 4.416 4.550 0.014 0.000 0.288 242 Y C 1.878 177.455 175.900 -0.538 0.000 1.146 242 Y CA 1.850 59.558 58.100 -0.654 0.000 1.164 242 Y CB -0.327 37.758 38.460 -0.625 0.000 0.982 242 Y HN 0.207 nan 8.280 nan 0.000 0.515 243 L N -0.439 120.507 121.223 -0.462 0.000 2.093 243 L HA -0.200 4.147 4.340 0.011 0.000 0.208 243 L C 2.441 179.084 176.870 -0.379 0.000 1.085 243 L CA 1.292 55.859 54.840 -0.456 0.000 0.755 243 L CB -0.549 41.374 42.059 -0.226 0.000 0.904 243 L HN 0.247 nan 8.230 nan 0.000 0.435 244 I N -0.933 119.472 120.570 -0.274 0.000 2.208 244 I HA -0.347 3.830 4.170 0.011 0.000 0.245 244 I C 2.824 178.822 176.117 -0.198 0.000 1.097 244 I CA 1.562 62.767 61.300 -0.158 0.000 1.363 244 I CB -0.249 37.739 38.000 -0.021 0.000 1.051 244 I HN 0.218 nan 8.210 nan 0.000 0.413 245 S N -0.202 115.325 115.700 -0.288 0.000 2.345 245 S HA -0.132 4.345 4.470 0.011 0.000 0.219 245 S C 1.891 176.284 174.600 -0.345 0.000 1.031 245 S CA 1.088 59.141 58.200 -0.245 0.000 0.984 245 S CB 0.045 63.157 63.200 -0.147 0.000 0.874 245 S HN 0.356 nan 8.310 nan 0.000 0.451 246 Q N 0.399 119.812 119.800 -0.646 0.000 2.352 246 Q HA 0.320 4.667 4.340 0.011 0.000 0.212 246 Q C 1.229 176.935 176.000 -0.491 0.000 0.888 246 Q CA 0.576 56.009 55.803 -0.616 0.000 0.934 246 Q CB 0.028 28.154 28.738 -1.020 0.000 1.093 246 Q HN 0.614 nan 8.270 nan 0.000 0.523 247 G N 0.199 108.713 108.800 -0.476 0.000 2.804 247 G HA2 0.083 4.049 3.960 0.011 0.000 0.230 247 G HA3 0.083 4.049 3.960 0.011 0.000 0.230 247 G C 0.115 174.858 174.900 -0.261 0.000 1.386 247 G CA 0.038 44.961 45.100 -0.295 0.000 0.875 247 G HN 0.778 nan 8.290 nan 0.000 0.557 248 G N -2.864 105.856 108.800 -0.134 0.000 2.368 248 G HA2 0.616 4.583 3.960 0.011 0.000 0.302 248 G HA3 0.616 4.583 3.960 0.011 0.000 0.302 248 G C -0.726 174.166 174.900 -0.014 0.000 1.329 248 G CA 0.551 45.611 45.100 -0.067 0.000 0.935 248 G HN 1.692 nan 8.290 nan 0.000 0.590 249 T N 0.206 114.770 114.554 0.017 0.000 2.797 249 T HA 0.662 5.019 4.350 0.011 0.000 0.279 249 T C -1.057 173.706 174.700 0.105 0.000 0.991 249 T CA -0.154 61.975 62.100 0.048 0.000 0.979 249 T CB 1.327 70.209 68.868 0.022 0.000 0.943 249 T HN 0.876 nan 8.240 nan 0.000 0.444 250 H N 1.739 120.809 119.070 -0.001 0.000 3.017 250 H HA 0.304 4.867 4.556 0.012 0.000 0.340 250 H C -1.013 174.372 175.328 0.095 0.000 1.014 250 H CA -0.995 55.041 56.048 -0.019 0.000 1.341 250 H CB 0.091 29.876 29.762 0.038 0.000 1.739 250 H HN 0.660 nan 8.280 nan 0.000 0.506 251 Y N 3.183 123.334 120.300 -0.248 0.000 3.108 251 Y HA -0.224 4.333 4.550 0.011 0.000 0.208 251 Y C 1.667 177.511 175.900 -0.092 0.000 1.245 251 Y CA 1.897 59.863 58.100 -0.224 0.000 1.171 251 Y CB -1.510 36.738 38.460 -0.352 0.000 1.331 251 Y HN 1.134 nan 8.280 nan 0.000 0.534 252 G N -1.938 106.890 108.800 0.047 0.000 2.168 252 G HA2 -0.256 3.711 3.960 0.011 0.000 0.263 252 G HA3 -0.256 3.711 3.960 0.011 0.000 0.263 252 G C -0.041 174.895 174.900 0.060 0.000 0.977 252 G CA 0.119 45.247 45.100 0.047 0.000 0.659 252 G HN 0.687 nan 8.290 nan 0.000 0.533 253 V N 0.931 120.897 119.914 0.087 0.000 2.435 253 V HA 0.689 4.816 4.120 0.011 0.000 0.290 253 V C 0.388 176.529 176.094 0.078 0.000 1.030 253 V CA -0.291 62.061 62.300 0.088 0.000 0.881 253 V CB 1.848 33.743 31.823 0.120 0.000 0.983 253 V HN 0.301 nan 8.190 nan 0.000 0.445 254 S N 3.293 119.022 115.700 0.048 0.000 2.475 254 S HA 0.740 5.217 4.470 0.011 0.000 0.298 254 S C -0.515 174.092 174.600 0.012 0.000 1.119 254 S CA -0.564 57.652 58.200 0.026 0.000 1.085 254 S CB 1.805 65.013 63.200 0.012 0.000 1.028 254 S HN 0.473 nan 8.310 nan 0.000 0.489 255 V N 3.086 122.993 119.914 -0.012 0.000 2.531 255 V HA 0.387 4.514 4.120 0.011 0.000 0.301 255 V C -0.350 175.705 176.094 -0.065 0.000 1.034 255 V CA -0.773 61.504 62.300 -0.038 0.000 0.865 255 V CB 1.901 33.687 31.823 -0.062 0.000 0.995 255 V HN 0.646 nan 8.190 nan 0.000 0.424 256 V N 4.558 124.437 119.914 -0.058 0.000 2.408 256 V HA 0.504 4.631 4.120 0.011 0.000 0.267 256 V C 1.091 177.126 176.094 -0.098 0.000 1.047 256 V CA 0.145 62.402 62.300 -0.071 0.000 0.937 256 V CB 1.265 33.057 31.823 -0.052 0.000 0.999 256 V HN 1.027 nan 8.190 nan 0.000 0.472 257 G N 5.009 113.730 108.800 -0.132 0.000 2.544 257 G HA2 0.340 4.306 3.960 0.011 0.000 0.242 257 G HA3 0.340 4.306 3.960 0.011 0.000 0.242 257 G C 0.575 175.400 174.900 -0.124 0.000 1.247 257 G CA -0.193 44.809 45.100 -0.164 0.000 0.840 257 G HN 0.956 nan 8.290 nan 0.000 0.578 258 I N -0.780 119.720 120.570 -0.117 0.000 4.240 258 I HA 0.536 4.713 4.170 0.011 0.000 0.331 258 I C 0.814 176.879 176.117 -0.085 0.000 1.381 258 I CA -0.001 61.237 61.300 -0.104 0.000 1.136 258 I CB -0.177 37.752 38.000 -0.119 0.000 1.137 258 I HN 0.958 nan 8.210 nan 0.000 0.411 259 G N 2.024 110.774 108.800 -0.084 0.000 2.699 259 G HA2 -0.182 3.784 3.960 0.011 0.000 0.686 259 G HA3 -0.182 3.784 3.960 0.011 0.000 0.686 259 G C 0.132 175.016 174.900 -0.027 0.000 1.301 259 G CA -0.248 44.817 45.100 -0.060 0.000 0.816 259 G HN 0.301 nan 8.290 nan 0.000 0.595 260 R N 0.020 120.500 120.500 -0.034 0.000 2.081 260 R HA -0.056 4.291 4.340 0.011 0.000 0.235 260 R C 2.083 178.399 176.300 0.027 0.000 1.131 260 R CA 1.969 58.051 56.100 -0.030 0.000 0.960 260 R CB -0.255 29.931 30.300 -0.190 0.000 0.856 260 R HN 0.621 nan 8.270 nan 0.000 0.436 261 D N 0.600 121.021 120.400 0.036 0.000 2.104 261 D HA -0.141 4.506 4.640 0.011 0.000 0.194 261 D C 1.691 178.076 176.300 0.142 0.000 0.994 261 D CA 1.331 55.382 54.000 0.084 0.000 0.830 261 D CB -0.076 40.762 40.800 0.064 0.000 0.959 261 D HN 0.178 nan 8.370 nan 0.000 0.452 262 K N -0.078 120.391 120.400 0.115 0.000 2.097 262 K HA -0.055 4.272 4.320 0.011 0.000 0.205 262 K C 2.112 178.852 176.600 0.234 0.000 1.050 262 K CA 0.219 56.614 56.287 0.179 0.000 0.938 262 K CB -0.234 32.289 32.500 0.038 0.000 0.718 262 K HN 0.065 nan 8.250 nan 0.000 0.442 263 L N 1.180 122.506 121.223 0.172 0.000 1.990 263 L HA -0.155 4.192 4.340 0.011 0.000 0.213 263 L C 2.187 179.232 176.870 0.293 0.000 1.072 263 L CA 2.299 57.269 54.840 0.216 0.000 0.755 263 L CB -1.048 41.059 42.059 0.081 0.000 0.889 263 L HN 0.195 nan 8.230 nan 0.000 0.432 264 G N -0.839 108.104 108.800 0.237 0.000 2.476 264 G HA2 -0.304 3.662 3.960 0.011 0.000 0.218 264 G HA3 -0.304 3.662 3.960 0.011 0.000 0.218 264 G C 1.695 176.924 174.900 0.548 0.000 1.164 264 G CA 1.074 46.414 45.100 0.400 0.000 0.768 264 G HN 0.442 nan 8.290 nan 0.000 0.560 265 K N -0.269 120.392 120.400 0.435 0.000 2.057 265 K HA 0.066 4.392 4.320 0.011 0.000 0.206 265 K C 2.503 179.320 176.600 0.362 0.000 1.050 265 K CA 0.839 57.362 56.287 0.393 0.000 0.935 265 K CB -0.207 32.474 32.500 0.302 0.000 0.715 265 K HN 0.341 nan 8.250 nan 0.000 0.439 266 I N -0.103 120.688 120.570 0.368 0.000 2.252 266 I HA -0.248 3.929 4.170 0.011 0.000 0.245 266 I C 1.836 178.099 176.117 0.243 0.000 1.102 266 I CA 1.299 62.771 61.300 0.287 0.000 1.385 266 I CB -0.121 38.057 38.000 0.297 0.000 1.064 266 I HN 0.028 nan 8.210 nan 0.000 0.414 267 F N -0.741 119.364 119.950 0.258 0.000 2.367 267 F HA -0.153 4.380 4.527 0.009 0.000 0.298 267 F C 2.322 178.353 175.800 0.385 0.000 1.094 267 F CA 0.961 59.130 58.000 0.281 0.000 1.409 267 F CB -0.633 38.483 39.000 0.193 0.000 1.064 267 F HN 0.017 nan 8.300 nan 0.000 0.528 268 Y N 0.949 121.535 120.300 0.476 0.000 2.181 268 Y HA -0.225 4.332 4.550 0.012 0.000 0.288 268 Y C 2.705 178.626 175.900 0.036 0.000 1.146 268 Y CA 1.818 59.989 58.100 0.118 0.000 1.164 268 Y CB -0.354 37.913 38.460 -0.322 0.000 0.982 268 Y HN -0.058 nan 8.280 nan 0.000 0.515 269 R N 0.151 120.721 120.500 0.117 0.000 2.075 269 R HA -0.117 4.230 4.340 0.011 0.000 0.232 269 R C 2.348 178.624 176.300 -0.039 0.000 1.126 269 R CA 1.315 57.417 56.100 0.003 0.000 0.963 269 R CB -0.560 29.797 30.300 0.095 0.000 0.858 269 R HN 0.389 nan 8.270 nan 0.000 0.435 270 A N 0.976 123.816 122.820 0.034 0.000 1.902 270 A HA -0.149 4.178 4.320 0.011 0.000 0.217 270 A C 2.026 179.609 177.584 -0.002 0.000 1.181 270 A CA 1.269 53.337 52.037 0.052 0.000 0.623 270 A CB -0.591 18.352 19.000 -0.095 0.000 0.818 270 A HN 0.400 nan 8.150 nan 0.000 0.443 271 L N 0.344 121.549 121.223 -0.031 0.000 2.056 271 L HA -0.098 4.249 4.340 0.011 0.000 0.207 271 L C 2.536 179.295 176.870 -0.185 0.000 1.078 271 L CA 2.865 57.668 54.840 -0.061 0.000 0.749 271 L CB -0.645 41.395 42.059 -0.032 0.000 0.901 271 L HN 0.537 nan 8.230 nan 0.000 0.433 272 T N -4.871 109.473 114.554 -0.349 0.000 3.037 272 T HA 0.047 4.403 4.350 0.011 0.000 0.251 272 T C 1.471 175.995 174.700 -0.293 0.000 1.079 272 T CA 0.298 62.180 62.100 -0.363 0.000 1.067 272 T CB 0.062 68.586 68.868 -0.573 0.000 0.948 272 T HN 0.409 nan 8.240 nan 0.000 0.496 273 Q N -1.103 118.492 119.800 -0.343 0.000 2.322 273 Q HA 0.255 4.601 4.340 0.011 0.000 0.250 273 Q C 0.493 176.116 176.000 -0.628 0.000 0.853 273 Q CA 0.376 55.861 55.803 -0.531 0.000 0.951 273 Q CB 0.565 28.849 28.738 -0.756 0.000 1.114 273 Q HN 0.610 nan 8.270 nan 0.000 0.523 274 Y N -0.177 120.076 120.300 -0.078 0.000 2.572 274 Y HA 0.280 4.836 4.550 0.010 0.000 0.274 274 Y C 0.917 176.785 175.900 -0.054 0.000 1.135 274 Y CA -0.413 57.648 58.100 -0.066 0.000 1.230 274 Y CB 0.717 39.129 38.460 -0.080 0.000 1.293 274 Y HN -0.123 nan 8.280 nan 0.000 0.501 275 L N 1.277 122.550 121.223 0.084 0.000 2.452 275 L HA 0.302 4.649 4.340 0.011 0.000 0.267 275 L C 0.721 177.613 176.870 0.036 0.000 1.188 275 L CA 0.080 54.955 54.840 0.057 0.000 0.821 275 L CB 0.625 42.718 42.059 0.057 0.000 1.102 275 L HN 0.163 nan 8.230 nan 0.000 0.470 276 T N -2.134 112.445 114.554 0.041 0.000 2.907 276 T HA 0.422 4.779 4.350 0.011 0.000 0.290 276 T C -2.258 172.467 174.700 0.041 0.000 1.066 276 T CA -1.919 60.200 62.100 0.032 0.000 1.012 276 T CB 1.971 70.855 68.868 0.028 0.000 1.184 276 T HN 0.225 nan 8.240 nan 0.000 0.522 277 P HA -0.049 nan 4.420 nan 0.000 0.217 277 P C 1.202 178.532 177.300 0.050 0.000 1.148 277 P CA 1.462 64.589 63.100 0.044 0.000 0.828 277 P CB -0.120 31.599 31.700 0.031 0.000 0.783 278 T N -5.804 108.775 114.554 0.042 0.000 3.176 278 T HA 0.246 4.603 4.350 0.011 0.000 0.263 278 T C 0.498 175.228 174.700 0.050 0.000 1.021 278 T CA -0.405 61.720 62.100 0.041 0.000 0.905 278 T CB -0.774 68.111 68.868 0.027 0.000 1.057 278 T HN -0.196 nan 8.240 nan 0.000 0.558 279 S N 4.028 119.765 115.700 0.061 0.000 2.563 279 S HA 0.199 4.676 4.470 0.011 0.000 0.294 279 S C 0.657 175.322 174.600 0.107 0.000 1.279 279 S CA -0.407 57.836 58.200 0.071 0.000 1.069 279 S CB -0.040 63.205 63.200 0.075 0.000 0.828 279 S HN 0.885 nan 8.310 nan 0.000 0.497 280 N N 1.563 120.325 118.700 0.102 0.000 2.604 280 N HA 0.398 5.145 4.740 0.011 0.000 0.297 280 N C 0.505 176.186 175.510 0.285 0.000 1.266 280 N CA -0.851 52.298 53.050 0.165 0.000 0.961 280 N CB -0.202 38.334 38.487 0.081 0.000 1.166 280 N HN 0.263 nan 8.380 nan 0.000 0.601 281 F N -0.271 119.707 119.950 0.046 0.000 2.065 281 F HA -0.154 4.380 4.527 0.013 0.000 0.298 281 F C 2.763 178.519 175.800 -0.073 0.000 1.112 281 F CA 1.343 59.369 58.000 0.043 0.000 1.212 281 F CB -1.185 37.864 39.000 0.080 0.000 0.975 281 F HN 0.580 nan 8.300 nan 0.000 0.476 282 S N -0.630 115.115 115.700 0.075 0.000 2.374 282 S HA -0.269 4.208 4.470 0.011 0.000 0.227 282 S C 2.011 176.543 174.600 -0.113 0.000 1.037 282 S CA 1.729 59.884 58.200 -0.075 0.000 1.024 282 S CB -0.271 62.884 63.200 -0.075 0.000 0.861 282 S HN 0.503 nan 8.310 nan 0.000 0.456 283 Q N -0.157 119.614 119.800 -0.049 0.000 2.119 283 Q HA -0.060 4.287 4.340 0.011 0.000 0.201 283 Q C 2.196 178.125 176.000 -0.119 0.000 0.972 283 Q CA 1.354 57.115 55.803 -0.071 0.000 0.847 283 Q CB -0.289 28.441 28.738 -0.014 0.000 0.903 283 Q HN 0.489 nan 8.270 nan 0.000 0.433 284 L N 0.999 122.167 121.223 -0.093 0.000 2.083 284 L HA -0.191 4.155 4.340 0.011 0.000 0.209 284 L C 2.287 178.901 176.870 -0.426 0.000 1.083 284 L CA 1.752 56.503 54.840 -0.149 0.000 0.752 284 L CB -0.397 41.650 42.059 -0.020 0.000 0.899 284 L HN 0.068 nan 8.230 nan 0.000 0.433 285 R N -0.406 119.717 120.500 -0.628 0.000 2.070 285 R HA -0.172 4.174 4.340 0.011 0.000 0.233 285 R C 2.167 178.117 176.300 -0.583 0.000 1.137 285 R CA 1.566 57.024 56.100 -1.070 0.000 0.945 285 R CB -0.516 29.248 30.300 -0.894 0.000 0.845 285 R HN 0.506 nan 8.270 nan 0.000 0.430 286 A N 0.620 123.217 122.820 -0.371 0.000 1.940 286 A HA -0.135 4.191 4.320 0.011 0.000 0.219 286 A C 2.309 179.704 177.584 -0.315 0.000 1.176 286 A CA 1.822 53.687 52.037 -0.286 0.000 0.631 286 A CB -0.638 18.233 19.000 -0.215 0.000 0.814 286 A HN 0.577 nan 8.150 nan 0.000 0.446 287 A N -0.301 122.343 122.820 -0.293 0.000 1.897 287 A HA 0.246 4.573 4.320 0.011 0.000 0.215 287 A C 2.499 179.926 177.584 -0.261 0.000 1.181 287 A CA 1.837 53.714 52.037 -0.267 0.000 0.620 287 A CB -0.966 17.973 19.000 -0.101 0.000 0.821 287 A HN 1.022 nan 8.150 nan 0.000 0.443 288 A N -0.596 122.035 122.820 -0.314 0.000 1.930 288 A HA 0.030 4.357 4.320 0.011 0.000 0.217 288 A C 2.228 179.711 177.584 -0.168 0.000 1.175 288 A CA 1.691 53.547 52.037 -0.301 0.000 0.627 288 A CB -0.869 17.919 19.000 -0.353 0.000 0.815 288 A HN 0.338 nan 8.150 nan 0.000 0.443 289 V N -0.199 119.599 119.914 -0.194 0.000 2.295 289 V HA -0.283 3.844 4.120 0.011 0.000 0.246 289 V C 2.773 178.788 176.094 -0.131 0.000 1.049 289 V CA 2.433 64.659 62.300 -0.124 0.000 1.024 289 V CB -0.660 31.077 31.823 -0.144 0.000 0.648 289 V HN 0.711 nan 8.190 nan 0.000 0.447 290 Q N 0.230 119.886 119.800 -0.240 0.000 2.124 290 Q HA -0.156 4.191 4.340 0.011 0.000 0.202 290 Q C 2.268 178.168 176.000 -0.166 0.000 0.977 290 Q CA 2.216 57.841 55.803 -0.297 0.000 0.850 290 Q CB -0.414 27.934 28.738 -0.649 0.000 0.901 290 Q HN 0.643 nan 8.270 nan 0.000 0.429 291 S N -0.051 115.590 115.700 -0.097 0.000 2.368 291 S HA -0.101 4.375 4.470 0.011 0.000 0.225 291 S C 1.915 176.539 174.600 0.041 0.000 1.030 291 S CA 0.957 59.202 58.200 0.074 0.000 0.999 291 S CB -0.519 62.734 63.200 0.089 0.000 0.844 291 S HN 0.596 nan 8.310 nan 0.000 0.459 292 A N 1.356 124.206 122.820 0.050 0.000 1.969 292 A HA -0.065 4.261 4.320 0.011 0.000 0.218 292 A C 2.293 179.941 177.584 0.107 0.000 1.169 292 A CA 1.807 53.938 52.037 0.156 0.000 0.635 292 A CB -1.168 17.946 19.000 0.190 0.000 0.810 292 A HN 0.467 nan 8.150 nan 0.000 0.445 293 T N 0.482 115.057 114.554 0.035 0.000 2.708 293 T HA -0.129 4.228 4.350 0.011 0.000 0.266 293 T C 1.494 176.187 174.700 -0.011 0.000 1.037 293 T CA 1.523 63.632 62.100 0.015 0.000 1.146 293 T CB -0.453 68.401 68.868 -0.022 0.000 0.865 293 T HN 0.464 nan 8.240 nan 0.000 0.435 294 D N 1.159 121.548 120.400 -0.017 0.000 2.133 294 D HA -0.059 4.588 4.640 0.011 0.000 0.195 294 D C 2.054 178.288 176.300 -0.110 0.000 0.997 294 D CA 0.965 54.952 54.000 -0.023 0.000 0.840 294 D CB -0.358 40.464 40.800 0.037 0.000 0.947 294 D HN 0.322 nan 8.370 nan 0.000 0.452 295 L N -1.386 119.702 121.223 -0.226 0.000 2.127 295 L HA -0.072 4.275 4.340 0.011 0.000 0.203 295 L C 1.305 177.739 176.870 -0.727 0.000 1.080 295 L CA 0.782 55.273 54.840 -0.581 0.000 0.768 295 L CB -0.015 41.496 42.059 -0.914 0.000 0.924 295 L HN 0.051 nan 8.230 nan 0.000 0.444 296 Y N -0.683 119.636 120.300 0.032 0.000 2.527 296 Y HA 0.508 5.060 4.550 0.004 0.000 0.247 296 Y C 0.887 176.797 175.900 0.016 0.000 1.138 296 Y CA -0.262 57.853 58.100 0.025 0.000 1.228 296 Y CB 0.485 38.961 38.460 0.026 0.000 1.252 296 Y HN 0.062 nan 8.280 nan 0.000 0.531 297 G N 0.530 109.385 108.800 0.091 0.000 2.785 297 G HA2 -0.212 3.755 3.960 0.011 0.000 0.686 297 G HA3 -0.212 3.755 3.960 0.011 0.000 0.686 297 G C 0.697 175.633 174.900 0.061 0.000 1.155 297 G CA -0.060 45.078 45.100 0.063 0.000 0.760 297 G HN 0.280 nan 8.290 nan 0.000 0.624 298 S N -0.195 115.524 115.700 0.032 0.000 2.420 298 S HA -0.127 4.350 4.470 0.011 0.000 0.237 298 S C 2.187 176.801 174.600 0.024 0.000 1.023 298 S CA 2.814 61.026 58.200 0.020 0.000 0.991 298 S CB -0.236 62.966 63.200 0.004 0.000 0.792 298 S HN 2.336 nan 8.310 nan 0.000 0.488 299 T N -0.037 114.534 114.554 0.029 0.000 3.215 299 T HA 0.388 4.745 4.350 0.011 0.000 0.271 299 T C 0.466 175.184 174.700 0.030 0.000 1.012 299 T CA 0.140 62.254 62.100 0.024 0.000 0.899 299 T CB -0.126 68.752 68.868 0.017 0.000 1.089 299 T HN 0.425 nan 8.240 nan 0.000 0.552 300 S N 0.518 116.247 115.700 0.048 0.000 2.600 300 S HA 0.187 4.664 4.470 0.011 0.000 0.265 300 S C 1.367 175.977 174.600 0.017 0.000 1.325 300 S CA -0.326 57.902 58.200 0.046 0.000 1.002 300 S CB 1.354 64.616 63.200 0.103 0.000 0.921 300 S HN 0.317 nan 8.310 nan 0.000 0.554 301 Q N 0.593 120.384 119.800 -0.015 0.000 2.170 301 Q HA -0.134 4.212 4.340 0.011 0.000 0.203 301 Q C 1.591 177.566 176.000 -0.043 0.000 0.976 301 Q CA 2.128 57.910 55.803 -0.035 0.000 0.858 301 Q CB -0.443 28.260 28.738 -0.059 0.000 0.907 301 Q HN 0.868 nan 8.270 nan 0.000 0.433 302 E N -0.872 119.287 120.200 -0.069 0.000 2.072 302 E HA -0.111 4.246 4.350 0.011 0.000 0.191 302 E C 1.943 178.568 176.600 0.041 0.000 0.985 302 E CA 1.432 57.792 56.400 -0.067 0.000 0.801 302 E CB -0.192 29.394 29.700 -0.190 0.000 0.750 302 E HN 0.208 nan 8.360 nan 0.000 0.452 303 V N 0.887 120.843 119.914 0.069 0.000 2.427 303 V HA -0.239 3.888 4.120 0.011 0.000 0.248 303 V C 2.187 178.309 176.094 0.048 0.000 1.051 303 V CA 1.723 64.063 62.300 0.067 0.000 1.048 303 V CB -0.804 31.053 31.823 0.055 0.000 0.666 303 V HN 0.341 nan 8.190 nan 0.000 0.456 304 A N -0.434 122.404 122.820 0.031 0.000 1.933 304 A HA -0.192 4.135 4.320 0.011 0.000 0.218 304 A C 2.488 180.091 177.584 0.031 0.000 1.175 304 A CA 2.172 54.224 52.037 0.025 0.000 0.628 304 A CB -0.630 18.377 19.000 0.012 0.000 0.814 304 A HN 0.496 nan 8.150 nan 0.000 0.444 305 S N -0.487 115.225 115.700 0.020 0.000 2.383 305 S HA -0.110 4.367 4.470 0.011 0.000 0.227 305 S C 1.892 176.523 174.600 0.052 0.000 1.026 305 S CA 1.333 59.540 58.200 0.013 0.000 0.981 305 S CB -0.385 62.804 63.200 -0.018 0.000 0.818 305 S HN 0.353 nan 8.310 nan 0.000 0.472 306 V N 1.859 121.832 119.914 0.098 0.000 2.295 306 V HA -0.196 3.931 4.120 0.011 0.000 0.246 306 V C 2.269 178.523 176.094 0.265 0.000 1.049 306 V CA 1.663 64.085 62.300 0.203 0.000 1.024 306 V CB -0.526 31.419 31.823 0.202 0.000 0.648 306 V HN 0.409 nan 8.190 nan 0.000 0.447 307 K N -0.133 120.361 120.400 0.156 0.000 2.097 307 K HA -0.225 4.102 4.320 0.011 0.000 0.206 307 K C 2.554 179.236 176.600 0.136 0.000 1.049 307 K CA 1.849 58.219 56.287 0.137 0.000 0.933 307 K CB -0.338 32.200 32.500 0.064 0.000 0.717 307 K HN 0.634 nan 8.250 nan 0.000 0.442 308 Q N 0.568 120.423 119.800 0.092 0.000 2.123 308 Q HA 0.020 4.367 4.340 0.011 0.000 0.199 308 Q C 2.127 178.165 176.000 0.064 0.000 0.966 308 Q CA 1.504 57.348 55.803 0.068 0.000 0.845 308 Q CB -0.698 28.062 28.738 0.037 0.000 0.907 308 Q HN 0.465 nan 8.270 nan 0.000 0.439 309 A N -0.307 122.531 122.820 0.029 0.000 1.877 309 A HA 0.053 4.379 4.320 0.011 0.000 0.216 309 A C 2.092 179.605 177.584 -0.117 0.000 1.186 309 A CA 1.514 53.501 52.037 -0.083 0.000 0.620 309 A CB -0.546 18.336 19.000 -0.196 0.000 0.822 309 A HN 0.598 nan 8.150 nan 0.000 0.443 310 F N 0.470 120.439 119.950 0.033 0.000 2.186 310 F HA -0.112 4.421 4.527 0.010 0.000 0.299 310 F C 2.104 177.909 175.800 0.009 0.000 1.090 310 F CA 1.424 59.430 58.000 0.010 0.000 1.307 310 F CB -0.331 38.659 39.000 -0.018 0.000 1.019 310 F HN 0.176 nan 8.300 nan 0.000 0.489 311 D N 0.340 120.847 120.400 0.179 0.000 2.092 311 D HA -0.200 4.447 4.640 0.011 0.000 0.193 311 D C 2.384 178.760 176.300 0.126 0.000 0.994 311 D CA 1.593 55.663 54.000 0.118 0.000 0.828 311 D CB -0.740 40.118 40.800 0.097 0.000 0.963 311 D HN 0.206 nan 8.370 nan 0.000 0.450 312 A N 0.483 123.392 122.820 0.148 0.000 1.948 312 A HA -0.165 4.162 4.320 0.011 0.000 0.220 312 A C 2.200 179.985 177.584 0.335 0.000 1.177 312 A CA 2.054 54.239 52.037 0.246 0.000 0.636 312 A CB -0.591 18.575 19.000 0.276 0.000 0.815 312 A HN 0.276 nan 8.150 nan 0.000 0.449 313 V N -4.117 115.910 119.914 0.187 0.000 3.596 313 V HA 0.557 4.684 4.120 0.011 0.000 0.289 313 V C 1.224 177.130 176.094 -0.312 0.000 1.336 313 V CA 0.624 62.981 62.300 0.096 0.000 1.137 313 V CB -0.829 31.058 31.823 0.107 0.000 0.966 313 V HN 1.538 nan 8.190 nan 0.000 0.428 314 G N 0.064 108.721 108.800 -0.238 0.000 2.143 314 G HA2 -0.205 3.762 3.960 0.011 0.000 0.249 314 G HA3 -0.205 3.762 3.960 0.011 0.000 0.249 314 G C 0.028 174.851 174.900 -0.128 0.000 0.981 314 G CA 0.039 44.959 45.100 -0.300 0.000 0.665 314 G HN 0.875 nan 8.290 nan 0.000 0.528 315 V N 1.018 120.910 119.914 -0.037 0.000 2.334 315 V HA 0.544 4.671 4.120 0.011 0.000 0.267 315 V C 0.654 176.722 176.094 -0.042 0.000 1.040 315 V CA -0.252 62.008 62.300 -0.068 0.000 0.866 315 V CB 1.199 33.109 31.823 0.145 0.000 1.019 315 V HN 0.355 nan 8.190 nan 0.000 0.468 316 K N 0.000 120.328 120.400 -0.120 0.000 2.780 316 K HA 0.000 4.327 4.320 0.011 0.000 0.191 316 K CA 0.000 56.240 56.287 -0.079 0.000 0.838 316 K CB 0.000 32.464 32.500 -0.061 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543