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 1q5m_1_B DATA FIRST_RESID 2 DATA SEQUENCE DPKFQRVALS DGHFIPVLGF GTYAPEEVPK SKAMEATKIA IDAGFRHIDS DATA SEQUENCE AYFYKNEKEV GLAIRSKIAD GTVKREDIFY TSKLWCTFHR PELVRPSLED DATA SEQUENCE SLKNLQLDYV DLYIIHFPTA LKPGVEIIPT DEHGKAIFDT VDICATWEAM DATA SEQUENCE EKCKDAGLAK SIGVSNFNRR QLEMILNKPG LKYKPVCNQV ECHPYLNQGK DATA SEQUENCE LLEFCKSKGI VLVAYSALGS HREPEWVDQS APVLLEDPLI GALAKKHQQT DATA SEQUENCE PALIALRYQL QRGIVVLAKS FTEKRIKENI QVFEFQLPSE DMKVIDSLNR DATA SEQUENCE NFRYVTADFA IGHPNYPFSD EY 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.217 176.300 -0.138 0.000 2.045 2 D CA 0.000 54.005 54.000 0.008 0.000 0.868 2 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 3 P HA -0.140 nan 4.420 nan 0.000 0.220 3 P C 1.039 177.827 177.300 -0.853 0.000 1.144 3 P CA 1.109 64.010 63.100 -0.332 0.000 0.800 3 P CB 0.120 31.709 31.700 -0.185 0.000 0.772 4 K N -1.267 118.509 120.400 -1.040 0.000 2.360 4 K HA -0.082 4.241 4.320 0.006 0.000 0.201 4 K C 0.826 176.756 176.600 -1.117 0.000 1.046 4 K CA 1.165 56.489 56.287 -1.605 0.000 0.945 4 K CB -0.710 31.199 32.500 -0.985 0.000 0.750 4 K HN 0.100 nan 8.250 nan 0.000 0.464 5 F N 2.902 122.588 119.950 -0.442 0.000 2.732 5 F HA 0.101 4.632 4.527 0.006 0.000 0.303 5 F C 0.615 176.306 175.800 -0.183 0.000 1.110 5 F CA -0.621 57.241 58.000 -0.231 0.000 1.355 5 F CB -0.222 38.692 39.000 -0.144 0.000 1.081 5 F HN 0.123 nan 8.300 nan 0.000 0.565 6 Q N 1.706 121.423 119.800 -0.138 0.000 2.364 6 Q HA 0.320 4.664 4.340 0.006 0.000 0.267 6 Q C -0.334 175.693 176.000 0.045 0.000 0.999 6 Q CA 0.002 55.781 55.803 -0.040 0.000 0.886 6 Q CB 0.900 29.605 28.738 -0.055 0.000 1.243 6 Q HN 0.317 nan 8.270 nan 0.000 0.415 7 R N 1.494 122.036 120.500 0.071 0.000 2.807 7 R HA 0.604 4.948 4.340 0.006 0.000 0.276 7 R C -1.143 175.260 176.300 0.172 0.000 0.979 7 R CA -1.022 55.151 56.100 0.123 0.000 0.928 7 R CB 2.298 32.689 30.300 0.151 0.000 1.191 7 R HN 0.495 nan 8.270 nan 0.000 0.471 8 V N 1.611 121.620 119.914 0.157 0.000 2.472 8 V HA 0.391 4.515 4.120 0.006 0.000 0.290 8 V C 0.182 176.343 176.094 0.113 0.000 1.037 8 V CA -0.767 61.606 62.300 0.121 0.000 0.908 8 V CB 1.613 33.457 31.823 0.036 0.000 0.985 8 V HN 0.922 nan 8.190 nan 0.000 0.454 9 A N 6.031 128.865 122.820 0.023 0.000 2.450 9 A HA 0.589 4.912 4.320 0.006 0.000 0.255 9 A C -0.243 177.185 177.584 -0.260 0.000 1.096 9 A CA -0.139 51.682 52.037 -0.361 0.000 0.778 9 A CB -0.101 18.737 19.000 -0.270 0.000 1.031 9 A HN 0.788 nan 8.150 nan 0.000 0.494 10 L N 2.367 123.404 121.223 -0.311 0.000 2.399 10 L HA 0.240 4.584 4.340 0.006 0.000 0.265 10 L C 1.825 178.604 176.870 -0.152 0.000 1.089 10 L CA 0.002 54.750 54.840 -0.153 0.000 0.802 10 L CB 1.416 43.444 42.059 -0.050 0.000 1.180 10 L HN 0.963 nan 8.230 nan 0.000 0.454 11 S N -0.783 114.871 115.700 -0.075 0.000 2.442 11 S HA -0.169 4.305 4.470 0.006 0.000 0.236 11 S C 0.999 175.569 174.600 -0.049 0.000 1.007 11 S CA 1.064 59.230 58.200 -0.057 0.000 0.965 11 S CB -0.436 62.753 63.200 -0.017 0.000 0.773 11 S HN 0.848 nan 8.310 nan 0.000 0.504 12 D N 0.053 120.425 120.400 -0.046 0.000 2.328 12 D HA 0.286 4.930 4.640 0.006 0.000 0.221 12 D C 1.381 177.571 176.300 -0.182 0.000 1.072 12 D CA 0.511 54.480 54.000 -0.051 0.000 0.850 12 D CB -0.443 40.357 40.800 -0.000 0.000 0.922 12 D HN 0.542 nan 8.370 nan 0.000 0.516 13 G N -0.283 108.375 108.800 -0.236 0.000 2.217 13 G HA2 -0.259 3.705 3.960 0.006 0.000 0.246 13 G HA3 -0.259 3.705 3.960 0.006 0.000 0.246 13 G C 0.321 174.970 174.900 -0.418 0.000 0.990 13 G CA 0.058 44.964 45.100 -0.323 0.000 0.627 13 G HN 0.508 nan 8.290 nan 0.000 0.522 14 H N -0.721 118.242 119.070 -0.178 0.000 2.581 14 H HA 0.685 5.245 4.556 0.007 0.000 0.369 14 H C -0.291 174.877 175.328 -0.266 0.000 1.351 14 H CA 0.065 56.086 56.048 -0.045 0.000 1.434 14 H CB 0.485 30.289 29.762 0.069 0.000 1.558 14 H HN 0.140 nan 8.280 nan 0.000 0.608 15 F N 0.131 120.233 119.950 0.253 0.000 2.569 15 F HA 0.348 4.878 4.527 0.006 0.000 0.312 15 F C -0.042 175.778 175.800 0.032 0.000 1.109 15 F CA -0.556 57.513 58.000 0.114 0.000 0.919 15 F CB 1.787 40.841 39.000 0.089 0.000 1.211 15 F HN 0.215 nan 8.300 nan 0.000 0.446 16 I N 5.014 125.558 120.570 -0.044 0.000 2.433 16 I HA 0.530 4.703 4.170 0.006 0.000 0.292 16 I C -2.588 173.377 176.117 -0.252 0.000 1.001 16 I CA -2.727 58.212 61.300 -0.602 0.000 1.119 16 I CB 2.181 39.689 38.000 -0.819 0.000 1.289 16 I HN 0.269 nan 8.210 nan 0.000 0.438 17 P HA -0.037 nan 4.420 nan 0.000 0.268 17 P C 0.780 178.184 177.300 0.173 0.000 1.204 17 P CA -0.163 62.987 63.100 0.082 0.000 0.768 17 P CB 0.724 32.547 31.700 0.205 0.000 0.842 18 V N 1.917 121.944 119.914 0.189 0.000 2.871 18 V HA 0.017 4.141 4.120 0.006 0.000 0.256 18 V C 0.650 176.869 176.094 0.207 0.000 1.082 18 V CA 1.059 63.471 62.300 0.186 0.000 1.105 18 V CB -0.766 31.165 31.823 0.180 0.000 0.713 18 V HN 0.273 nan 8.190 nan 0.000 0.473 19 L N 2.004 123.386 121.223 0.265 0.000 2.296 19 L HA 0.906 5.250 4.340 0.006 0.000 0.286 19 L C 0.231 177.223 176.870 0.203 0.000 1.023 19 L CA 0.124 55.078 54.840 0.189 0.000 0.812 19 L CB 0.941 43.096 42.059 0.160 0.000 1.223 19 L HN 0.217 nan 8.230 nan 0.000 0.421 20 G N 3.209 112.029 108.800 0.034 0.000 2.453 20 G HA2 0.440 4.404 3.960 0.006 0.000 0.323 20 G HA3 0.440 4.404 3.960 0.006 0.000 0.323 20 G C -1.677 173.341 174.900 0.196 0.000 1.198 20 G CA -0.507 44.441 45.100 -0.253 0.000 0.959 20 G HN 0.467 nan 8.290 nan 0.000 0.482 21 F N 1.985 121.979 119.950 0.072 0.000 2.391 21 F HA 0.612 5.143 4.527 0.007 0.000 0.359 21 F C 0.683 176.491 175.800 0.012 0.000 1.122 21 F CA -0.924 57.034 58.000 -0.070 0.000 1.120 21 F CB 1.023 39.868 39.000 -0.258 0.000 1.142 21 F HN 0.537 nan 8.300 nan 0.000 0.483 22 G N 2.694 111.167 108.800 -0.544 0.000 2.444 22 G HA2 0.403 4.367 3.960 0.006 0.000 0.268 22 G HA3 0.403 4.367 3.960 0.006 0.000 0.268 22 G C 0.350 174.933 174.900 -0.529 0.000 1.203 22 G CA 0.019 44.903 45.100 -0.360 0.000 0.835 22 G HN 0.795 nan 8.290 nan 0.000 0.543 23 T N -1.548 112.953 114.554 -0.089 0.000 3.058 23 T HA 0.156 4.510 4.350 0.006 0.000 0.278 23 T C 0.275 175.035 174.700 0.100 0.000 0.974 23 T CA -0.407 61.763 62.100 0.116 0.000 0.893 23 T CB -0.374 68.673 68.868 0.299 0.000 1.138 23 T HN 0.419 nan 8.240 nan 0.000 0.529 24 Y N 2.691 122.803 120.300 -0.313 0.000 2.497 24 Y HA 0.524 5.078 4.550 0.006 0.000 0.334 24 Y C 0.011 175.676 175.900 -0.391 0.000 1.199 24 Y CA -0.327 57.438 58.100 -0.559 0.000 1.425 24 Y CB 0.302 38.212 38.460 -0.918 0.000 1.291 24 Y HN 0.442 nan 8.280 nan 0.000 0.562 25 A N 6.592 128.634 122.820 -1.296 0.000 2.556 25 A HA 0.683 5.007 4.320 0.006 0.000 0.294 25 A C -2.948 173.819 177.584 -1.362 0.000 1.091 25 A CA -2.083 49.214 52.037 -1.234 0.000 0.704 25 A CB 1.148 19.797 19.000 -0.585 0.000 1.300 25 A HN 0.581 nan 8.150 nan 0.000 0.406 26 P HA 0.029 nan 4.420 nan 0.000 0.268 26 P C 0.748 177.862 177.300 -0.310 0.000 1.208 26 P CA -0.009 62.826 63.100 -0.442 0.000 0.777 26 P CB 0.578 32.107 31.700 -0.284 0.000 0.875 27 E N 2.678 122.775 120.200 -0.172 0.000 2.171 27 E HA -0.261 4.093 4.350 0.006 0.000 0.197 27 E C 1.183 177.717 176.600 -0.109 0.000 0.997 27 E CA 1.411 57.737 56.400 -0.122 0.000 0.810 27 E CB 0.084 29.747 29.700 -0.061 0.000 0.738 27 E HN 0.516 nan 8.360 nan 0.000 0.467 28 E N 0.222 120.359 120.200 -0.105 0.000 2.418 28 E HA -0.038 4.316 4.350 0.006 0.000 0.197 28 E C 0.746 177.305 176.600 -0.069 0.000 1.026 28 E CA 0.157 56.511 56.400 -0.077 0.000 0.862 28 E CB -0.101 29.556 29.700 -0.071 0.000 0.799 28 E HN -0.002 nan 8.360 nan 0.000 0.518 29 V N 4.958 124.819 119.914 -0.088 0.000 2.461 29 V HA 0.177 4.301 4.120 0.006 0.000 0.275 29 V C -1.875 174.196 176.094 -0.039 0.000 1.047 29 V CA -1.596 60.675 62.300 -0.047 0.000 0.955 29 V CB 1.051 32.851 31.823 -0.037 0.000 0.988 29 V HN 0.133 nan 8.190 nan 0.000 0.471 30 P HA 0.188 nan 4.420 nan 0.000 0.272 30 P C 0.186 177.468 177.300 -0.030 0.000 1.223 30 P CA -0.460 62.620 63.100 -0.032 0.000 0.784 30 P CB 0.970 32.652 31.700 -0.030 0.000 0.923 31 K N 1.076 121.452 120.400 -0.039 0.000 2.283 31 K HA -0.066 4.258 4.320 0.006 0.000 0.202 31 K C 1.986 178.547 176.600 -0.065 0.000 1.048 31 K CA 1.327 57.591 56.287 -0.037 0.000 0.948 31 K CB -1.073 31.408 32.500 -0.031 0.000 0.742 31 K HN 0.612 nan 8.250 nan 0.000 0.458 32 S N 1.594 117.254 115.700 -0.066 0.000 2.380 32 S HA -0.179 4.295 4.470 0.006 0.000 0.229 32 S C 1.827 176.340 174.600 -0.144 0.000 1.043 32 S CA 1.043 59.193 58.200 -0.085 0.000 1.038 32 S CB -0.160 63.002 63.200 -0.063 0.000 0.872 32 S HN 0.154 nan 8.310 nan 0.000 0.456 33 K N 1.764 122.065 120.400 -0.164 0.000 2.147 33 K HA 0.139 4.462 4.320 0.006 0.000 0.205 33 K C 2.512 178.683 176.600 -0.716 0.000 1.049 33 K CA 1.141 57.245 56.287 -0.304 0.000 0.936 33 K CB -0.900 31.511 32.500 -0.148 0.000 0.722 33 K HN 0.546 nan 8.250 nan 0.000 0.446 34 A N 1.660 124.098 122.820 -0.635 0.000 1.902 34 A HA -0.167 4.156 4.320 0.006 0.000 0.217 34 A C 2.222 179.633 177.584 -0.287 0.000 1.181 34 A CA 1.568 53.237 52.037 -0.613 0.000 0.623 34 A CB -0.432 18.503 19.000 -0.108 0.000 0.818 34 A HN 0.295 nan 8.150 nan 0.000 0.443 35 M N -0.351 119.140 119.600 -0.182 0.000 2.065 35 M HA -0.235 4.249 4.480 0.006 0.000 0.259 35 M C 2.009 178.231 176.300 -0.131 0.000 1.071 35 M CA 2.403 57.637 55.300 -0.109 0.000 1.109 35 M CB -0.352 32.199 32.600 -0.082 0.000 1.313 35 M HN 0.549 nan 8.290 nan 0.000 0.408 36 E N 0.100 120.201 120.200 -0.165 0.000 2.077 36 E HA -0.182 4.172 4.350 0.006 0.000 0.193 36 E C 1.961 178.468 176.600 -0.154 0.000 0.989 36 E CA 1.364 57.682 56.400 -0.136 0.000 0.800 36 E CB -0.253 29.372 29.700 -0.124 0.000 0.746 36 E HN 0.675 nan 8.360 nan 0.000 0.452 37 A N 0.772 123.454 122.820 -0.231 0.000 1.930 37 A HA -0.139 4.185 4.320 0.006 0.000 0.217 37 A C 2.342 179.796 177.584 -0.216 0.000 1.175 37 A CA 1.634 53.579 52.037 -0.154 0.000 0.627 37 A CB -0.707 18.235 19.000 -0.097 0.000 0.815 37 A HN 0.159 nan 8.150 nan 0.000 0.443 38 T N 0.123 114.596 114.554 -0.135 0.000 2.788 38 T HA -0.121 4.233 4.350 0.006 0.000 0.268 38 T C 1.889 176.472 174.700 -0.195 0.000 1.044 38 T CA 1.659 63.651 62.100 -0.179 0.000 1.139 38 T CB -0.172 68.731 68.868 0.058 0.000 0.867 38 T HN 0.538 nan 8.240 nan 0.000 0.454 39 K N 0.613 120.939 120.400 -0.123 0.000 2.057 39 K HA 0.027 4.351 4.320 0.006 0.000 0.207 39 K C 2.211 178.755 176.600 -0.094 0.000 1.049 39 K CA 1.127 57.362 56.287 -0.086 0.000 0.931 39 K CB -0.328 32.136 32.500 -0.061 0.000 0.714 39 K HN 0.334 nan 8.250 nan 0.000 0.440 40 I N 1.108 121.606 120.570 -0.120 0.000 2.226 40 I HA -0.281 3.893 4.170 0.006 0.000 0.245 40 I C 2.541 178.583 176.117 -0.125 0.000 1.100 40 I CA 1.023 62.267 61.300 -0.093 0.000 1.374 40 I CB -0.396 37.559 38.000 -0.076 0.000 1.057 40 I HN 0.150 nan 8.210 nan 0.000 0.413 41 A N 1.189 123.809 122.820 -0.333 0.000 1.883 41 A HA -0.198 4.126 4.320 0.006 0.000 0.217 41 A C 2.303 179.877 177.584 -0.017 0.000 1.186 41 A CA 1.629 53.412 52.037 -0.424 0.000 0.624 41 A CB -0.884 17.263 19.000 -1.423 0.000 0.822 41 A HN 0.371 nan 8.150 nan 0.000 0.444 42 I N -0.162 120.382 120.570 -0.043 0.000 2.208 42 I HA -0.260 3.914 4.170 0.006 0.000 0.245 42 I C 1.876 178.056 176.117 0.104 0.000 1.097 42 I CA 1.565 62.915 61.300 0.084 0.000 1.363 42 I CB -0.480 37.553 38.000 0.055 0.000 1.051 42 I HN 0.255 nan 8.210 nan 0.000 0.413 43 D N 0.982 121.415 120.400 0.055 0.000 2.144 43 D HA -0.139 4.505 4.640 0.006 0.000 0.199 43 D C 2.171 178.524 176.300 0.088 0.000 0.984 43 D CA 1.486 55.523 54.000 0.063 0.000 0.834 43 D CB -0.075 40.744 40.800 0.033 0.000 0.955 43 D HN 0.362 nan 8.370 nan 0.000 0.465 44 A N -0.587 122.299 122.820 0.110 0.000 2.119 44 A HA 0.300 4.624 4.320 0.006 0.000 0.217 44 A C 1.833 179.466 177.584 0.083 0.000 1.153 44 A CA 1.636 53.747 52.037 0.123 0.000 0.692 44 A CB -0.009 19.112 19.000 0.202 0.000 0.799 44 A HN 0.315 nan 8.150 nan 0.000 0.458 45 G N -2.784 106.093 108.800 0.129 0.000 2.205 45 G HA2 -0.141 3.823 3.960 0.006 0.000 0.180 45 G HA3 -0.141 3.823 3.960 0.006 0.000 0.180 45 G C -0.015 174.932 174.900 0.077 0.000 1.004 45 G CA -0.250 44.884 45.100 0.058 0.000 0.670 45 G HN 0.241 nan 8.290 nan 0.000 0.496 46 F N 1.063 121.064 119.950 0.086 0.000 2.518 46 F HA 0.597 5.128 4.527 0.007 0.000 0.359 46 F C 1.750 177.672 175.800 0.203 0.000 1.118 46 F CA 0.061 58.145 58.000 0.141 0.000 1.287 46 F CB 0.857 39.915 39.000 0.096 0.000 1.132 46 F HN -0.107 nan 8.300 nan 0.000 0.587 47 R N 0.266 121.033 120.500 0.445 0.000 2.492 47 R HA 0.030 4.374 4.340 0.006 0.000 0.219 47 R C -0.085 176.505 176.300 0.483 0.000 0.886 47 R CA -0.063 56.277 56.100 0.400 0.000 1.003 47 R CB -0.281 30.234 30.300 0.358 0.000 1.345 47 R HN 0.704 nan 8.270 nan 0.000 0.631 48 H N 1.209 120.513 119.070 0.390 0.000 2.668 48 H HA 0.416 4.975 4.556 0.006 0.000 0.303 48 H C -0.665 174.927 175.328 0.440 0.000 1.074 48 H CA -0.121 56.169 56.048 0.403 0.000 1.406 48 H CB 0.411 30.329 29.762 0.259 0.000 1.442 48 H HN -0.093 nan 8.280 nan 0.000 0.482 49 I N 4.998 125.979 120.570 0.686 0.000 2.447 49 I HA 0.092 4.266 4.170 0.006 0.000 0.287 49 I C -0.875 175.476 176.117 0.389 0.000 1.023 49 I CA -0.607 61.006 61.300 0.522 0.000 1.083 49 I CB 1.974 40.299 38.000 0.543 0.000 1.245 49 I HN 0.666 nan 8.210 nan 0.000 0.434 50 D N 4.492 125.052 120.400 0.267 0.000 2.349 50 D HA 0.540 5.184 4.640 0.006 0.000 0.232 50 D C -0.566 175.860 176.300 0.211 0.000 1.071 50 D CA 0.062 54.165 54.000 0.171 0.000 0.832 50 D CB 1.374 42.273 40.800 0.165 0.000 1.086 50 D HN 0.443 nan 8.370 nan 0.000 0.504 51 S N 2.288 118.045 115.700 0.095 0.000 2.971 51 S HA 0.975 5.449 4.470 0.006 0.000 0.320 51 S C -1.637 172.889 174.600 -0.123 0.000 1.111 51 S CA -0.144 58.206 58.200 0.249 0.000 0.870 51 S CB 1.104 64.544 63.200 0.400 0.000 1.331 51 S HN 0.753 nan 8.310 nan 0.000 0.635 52 A N -0.252 122.417 122.820 -0.252 0.000 2.590 52 A HA 0.508 4.832 4.320 0.006 0.000 0.294 52 A C -0.509 177.058 177.584 -0.027 0.000 1.046 52 A CA -0.368 51.473 52.037 -0.327 0.000 0.684 52 A CB -0.383 18.053 19.000 -0.940 0.000 1.279 52 A HN 1.057 nan 8.150 nan 0.000 0.415 53 Y N 1.199 121.564 120.300 0.107 0.000 2.193 53 Y HA -0.222 4.331 4.550 0.006 0.000 0.285 53 Y C 1.632 177.623 175.900 0.152 0.000 1.166 53 Y CA 3.251 61.454 58.100 0.172 0.000 1.181 53 Y CB -0.236 38.387 38.460 0.271 0.000 0.976 53 Y HN 0.782 nan 8.280 nan 0.000 0.520 54 F N -0.550 119.443 119.950 0.072 0.000 2.333 54 F HA -0.229 4.301 4.527 0.005 0.000 0.300 54 F C 1.281 177.091 175.800 0.018 0.000 1.083 54 F CA 1.155 59.057 58.000 -0.162 0.000 1.395 54 F CB -0.518 38.283 39.000 -0.331 0.000 1.056 54 F HN 0.096 nan 8.300 nan 0.000 0.529 55 Y N 0.463 120.800 120.300 0.061 0.000 2.561 55 Y HA 0.070 4.624 4.550 0.006 0.000 0.291 55 Y C 1.238 177.071 175.900 -0.111 0.000 1.141 55 Y CA -0.129 57.987 58.100 0.027 0.000 1.303 55 Y CB -1.105 37.475 38.460 0.200 0.000 1.015 55 Y HN 0.029 nan 8.280 nan 0.000 0.547 56 K N 1.129 121.491 120.400 -0.062 0.000 3.071 56 K HA -0.237 4.086 4.320 0.006 0.000 0.265 56 K C -0.050 176.527 176.600 -0.039 0.000 1.060 56 K CA 0.858 57.062 56.287 -0.138 0.000 0.767 56 K CB -1.679 30.715 32.500 -0.175 0.000 1.241 56 K HN 0.563 nan 8.250 nan 0.000 0.486 57 N N -1.619 117.106 118.700 0.040 0.000 2.184 57 N HA 0.032 4.776 4.740 0.006 0.000 0.234 57 N C 0.573 176.127 175.510 0.074 0.000 1.282 57 N CA -0.264 52.825 53.050 0.065 0.000 0.877 57 N CB 0.428 38.990 38.487 0.126 0.000 1.184 57 N HN 0.229 nan 8.380 nan 0.000 0.510 58 E N 0.974 121.209 120.200 0.058 0.000 2.208 58 E HA 0.003 4.356 4.350 0.006 0.000 0.193 58 E C 1.022 177.617 176.600 -0.008 0.000 0.988 58 E CA 0.680 57.116 56.400 0.059 0.000 0.828 58 E CB 0.169 29.917 29.700 0.079 0.000 0.763 58 E HN 0.424 nan 8.360 nan 0.000 0.478 59 K N 0.843 121.232 120.400 -0.018 0.000 2.057 59 K HA -0.180 4.144 4.320 0.006 0.000 0.207 59 K C 1.991 178.571 176.600 -0.034 0.000 1.049 59 K CA 1.401 57.668 56.287 -0.033 0.000 0.931 59 K CB -0.009 32.473 32.500 -0.030 0.000 0.714 59 K HN -0.005 nan 8.250 nan 0.000 0.440 60 E N 0.450 120.638 120.200 -0.020 0.000 2.047 60 E HA -0.115 4.239 4.350 0.006 0.000 0.191 60 E C 2.024 178.615 176.600 -0.015 0.000 0.987 60 E CA 0.881 57.267 56.400 -0.024 0.000 0.799 60 E CB -0.150 29.535 29.700 -0.024 0.000 0.752 60 E HN -0.014 nan 8.360 nan 0.000 0.449 61 V N 0.582 120.507 119.914 0.018 0.000 2.427 61 V HA -0.137 3.987 4.120 0.006 0.000 0.248 61 V C 2.224 178.297 176.094 -0.036 0.000 1.051 61 V CA 1.862 64.188 62.300 0.044 0.000 1.048 61 V CB -1.029 30.893 31.823 0.165 0.000 0.666 61 V HN 0.427 nan 8.190 nan 0.000 0.456 62 G N -0.369 108.369 108.800 -0.102 0.000 2.418 62 G HA2 -0.230 3.734 3.960 0.006 0.000 0.217 62 G HA3 -0.230 3.734 3.960 0.006 0.000 0.217 62 G C 1.647 176.485 174.900 -0.103 0.000 1.158 62 G CA 0.887 45.890 45.100 -0.161 0.000 0.771 62 G HN 0.441 nan 8.290 nan 0.000 0.545 63 L N 0.507 121.688 121.223 -0.070 0.000 2.046 63 L HA -0.067 4.277 4.340 0.006 0.000 0.208 63 L C 3.412 180.252 176.870 -0.049 0.000 1.077 63 L CA 1.068 55.874 54.840 -0.057 0.000 0.747 63 L CB -0.304 41.727 42.059 -0.047 0.000 0.896 63 L HN 0.326 nan 8.230 nan 0.000 0.432 64 A N 0.324 123.119 122.820 -0.042 0.000 1.865 64 A HA -0.254 4.070 4.320 0.006 0.000 0.217 64 A C 2.139 179.706 177.584 -0.028 0.000 1.191 64 A CA 1.963 53.981 52.037 -0.033 0.000 0.623 64 A CB -0.805 18.182 19.000 -0.021 0.000 0.826 64 A HN 0.395 nan 8.150 nan 0.000 0.444 65 I N -0.982 119.569 120.570 -0.032 0.000 2.163 65 I HA -0.294 3.879 4.170 0.006 0.000 0.243 65 I C 2.809 178.899 176.117 -0.044 0.000 1.085 65 I CA 1.622 62.904 61.300 -0.031 0.000 1.347 65 I CB -0.364 37.596 38.000 -0.067 0.000 1.044 65 I HN 0.300 nan 8.210 nan 0.000 0.408 66 R N -0.054 120.408 120.500 -0.063 0.000 2.096 66 R HA -0.149 4.195 4.340 0.006 0.000 0.235 66 R C 2.543 178.819 176.300 -0.039 0.000 1.127 66 R CA 1.540 57.606 56.100 -0.057 0.000 0.968 66 R CB -0.436 29.824 30.300 -0.067 0.000 0.861 66 R HN 0.287 nan 8.270 nan 0.000 0.440 67 S N 0.730 116.409 115.700 -0.035 0.000 2.368 67 S HA -0.110 4.364 4.470 0.006 0.000 0.225 67 S C 1.642 176.230 174.600 -0.019 0.000 1.030 67 S CA 1.218 59.402 58.200 -0.027 0.000 0.999 67 S CB 0.091 63.274 63.200 -0.028 0.000 0.844 67 S HN 0.110 nan 8.310 nan 0.000 0.459 68 K N 0.906 121.297 120.400 -0.015 0.000 2.366 68 K HA 0.212 4.536 4.320 0.006 0.000 0.198 68 K C 1.830 178.428 176.600 -0.003 0.000 1.044 68 K CA 0.455 56.739 56.287 -0.004 0.000 0.973 68 K CB -0.443 32.062 32.500 0.007 0.000 0.767 68 K HN 0.512 nan 8.250 nan 0.000 0.475 69 I N 0.583 121.146 120.570 -0.011 0.000 2.277 69 I HA -0.154 4.020 4.170 0.006 0.000 0.243 69 I C 2.307 178.416 176.117 -0.014 0.000 1.094 69 I CA 0.875 62.167 61.300 -0.013 0.000 1.393 69 I CB -0.348 37.639 38.000 -0.022 0.000 1.078 69 I HN -0.020 nan 8.210 nan 0.000 0.417 70 A N 1.210 124.020 122.820 -0.017 0.000 1.969 70 A HA -0.230 4.094 4.320 0.006 0.000 0.218 70 A C 1.755 179.331 177.584 -0.012 0.000 1.169 70 A CA 2.029 54.056 52.037 -0.016 0.000 0.635 70 A CB -0.604 18.384 19.000 -0.019 0.000 0.810 70 A HN 0.593 nan 8.150 nan 0.000 0.445 71 D N -1.948 118.445 120.400 -0.010 0.000 2.328 71 D HA 0.267 4.911 4.640 0.006 0.000 0.226 71 D C 1.121 177.418 176.300 -0.004 0.000 1.066 71 D CA 0.784 54.779 54.000 -0.007 0.000 0.861 71 D CB -0.668 40.128 40.800 -0.006 0.000 0.912 71 D HN 0.716 nan 8.370 nan 0.000 0.521 72 G N -0.369 108.428 108.800 -0.005 0.000 2.168 72 G HA2 -0.377 3.587 3.960 0.006 0.000 0.263 72 G HA3 -0.377 3.587 3.960 0.006 0.000 0.263 72 G C 1.137 176.036 174.900 -0.002 0.000 0.977 72 G CA 0.864 45.961 45.100 -0.004 0.000 0.659 72 G HN 0.391 nan 8.290 nan 0.000 0.533 73 T N -0.842 113.715 114.554 0.004 0.000 2.777 73 T HA 0.252 4.606 4.350 0.006 0.000 0.266 73 T C 1.333 176.038 174.700 0.010 0.000 1.040 73 T CA 1.827 63.934 62.100 0.012 0.000 1.141 73 T CB -0.082 68.799 68.868 0.022 0.000 0.868 73 T HN 1.515 nan 8.240 nan 0.000 0.444 74 V N -1.828 118.091 119.914 0.009 0.000 3.130 74 V HA 0.653 4.777 4.120 0.006 0.000 0.310 74 V C -1.088 175.007 176.094 0.002 0.000 1.158 74 V CA -1.598 60.705 62.300 0.006 0.000 1.029 74 V CB 2.466 34.307 31.823 0.031 0.000 1.057 74 V HN -0.074 nan 8.190 nan 0.000 0.436 75 K N 0.458 120.858 120.400 0.000 0.000 2.095 75 K HA 0.489 4.813 4.320 0.006 0.000 0.252 75 K C 0.753 177.365 176.600 0.021 0.000 0.977 75 K CA -0.872 55.419 56.287 0.006 0.000 0.900 75 K CB 1.672 34.174 32.500 0.004 0.000 1.060 75 K HN 0.747 nan 8.250 nan 0.000 0.449 76 R N 1.643 122.155 120.500 0.020 0.000 2.117 76 R HA -0.184 4.160 4.340 0.006 0.000 0.243 76 R C 0.941 177.287 176.300 0.077 0.000 1.143 76 R CA 1.902 58.015 56.100 0.022 0.000 0.968 76 R CB -0.144 30.159 30.300 0.005 0.000 0.863 76 R HN 0.590 nan 8.270 nan 0.000 0.444 77 E N 0.208 120.464 120.200 0.093 0.000 2.338 77 E HA -0.094 4.260 4.350 0.006 0.000 0.197 77 E C 1.085 177.748 176.600 0.105 0.000 1.007 77 E CA 1.215 57.685 56.400 0.116 0.000 0.849 77 E CB -0.029 29.721 29.700 0.084 0.000 0.774 77 E HN 0.432 nan 8.360 nan 0.000 0.506 78 D N -0.230 120.216 120.400 0.076 0.000 2.249 78 D HA -0.031 4.613 4.640 0.006 0.000 0.205 78 D C 0.385 176.770 176.300 0.142 0.000 0.962 78 D CA 0.410 54.452 54.000 0.069 0.000 0.860 78 D CB 0.358 41.165 40.800 0.011 0.000 0.955 78 D HN 0.127 nan 8.370 nan 0.000 0.505 79 I N 1.022 121.683 120.570 0.151 0.000 2.428 79 I HA 0.138 4.312 4.170 0.006 0.000 0.289 79 I C -0.255 176.019 176.117 0.261 0.000 1.019 79 I CA -0.590 60.835 61.300 0.209 0.000 1.351 79 I CB 0.643 38.732 38.000 0.148 0.000 1.412 79 I HN -0.206 nan 8.210 nan 0.000 0.513 80 F N 8.317 128.386 119.950 0.198 0.000 2.325 80 F HA 0.317 4.848 4.527 0.006 0.000 0.369 80 F C -0.798 175.133 175.800 0.218 0.000 1.095 80 F CA -0.742 57.352 58.000 0.158 0.000 1.082 80 F CB 0.555 39.595 39.000 0.067 0.000 1.289 80 F HN 0.331 nan 8.300 nan 0.000 0.462 81 Y N 4.762 125.042 120.300 -0.034 0.000 2.331 81 Y HA 0.519 5.073 4.550 0.006 0.000 0.338 81 Y C -0.444 175.466 175.900 0.017 0.000 0.992 81 Y CA -0.515 57.627 58.100 0.071 0.000 1.121 81 Y CB 1.204 39.663 38.460 -0.003 0.000 1.184 81 Y HN 0.486 nan 8.280 nan 0.000 0.469 82 T N 4.892 119.099 114.554 -0.578 0.000 2.794 82 T HA 0.466 4.820 4.350 0.006 0.000 0.280 82 T C -0.712 173.604 174.700 -0.640 0.000 0.987 82 T CA -0.567 61.304 62.100 -0.381 0.000 0.993 82 T CB 1.329 70.198 68.868 0.002 0.000 0.939 82 T HN 0.607 nan 8.240 nan 0.000 0.449 83 S N 1.940 117.524 115.700 -0.194 0.000 2.751 83 S HA 0.753 5.227 4.470 0.006 0.000 0.310 83 S C -1.467 173.185 174.600 0.087 0.000 1.128 83 S CA -0.885 57.339 58.200 0.040 0.000 0.931 83 S CB 0.932 64.324 63.200 0.319 0.000 1.177 83 S HN 0.619 nan 8.310 nan 0.000 0.530 84 K N 1.334 121.764 120.400 0.050 0.000 2.501 84 K HA 0.407 4.731 4.320 0.006 0.000 0.252 84 K C -1.649 174.942 176.600 -0.015 0.000 0.934 84 K CA -0.781 55.403 56.287 -0.171 0.000 0.797 84 K CB 1.922 34.224 32.500 -0.329 0.000 1.270 84 K HN 0.442 nan 8.250 nan 0.000 0.431 85 L N 3.746 124.779 121.223 -0.316 0.000 2.369 85 L HA 0.189 4.533 4.340 0.006 0.000 0.279 85 L C -0.236 176.847 176.870 0.355 0.000 1.108 85 L CA 0.025 54.859 54.840 -0.009 0.000 0.852 85 L CB 0.143 42.071 42.059 -0.218 0.000 1.169 85 L HN 0.632 nan 8.230 nan 0.000 0.452 86 W N 5.796 127.318 121.300 0.371 0.000 2.129 86 W HA 0.105 4.768 4.660 0.004 0.000 0.349 86 W C 0.812 177.534 176.519 0.338 0.000 1.279 86 W CA -0.883 56.699 57.345 0.395 0.000 1.306 86 W CB 1.333 31.091 29.460 0.497 0.000 1.140 86 W HN 0.650 nan 8.180 nan 0.000 0.613 87 C N 1.195 119.707 119.300 -1.314 0.000 2.419 87 C HA -0.200 4.264 4.460 0.006 0.000 0.281 87 C C 2.536 177.113 174.990 -0.688 0.000 1.336 87 C CA 1.840 60.199 59.018 -1.099 0.000 1.770 87 C CB -1.829 25.127 27.740 -1.307 0.000 1.929 87 C HN 0.744 nan 8.230 nan 0.000 0.509 88 T N -2.507 111.705 114.554 -0.569 0.000 3.148 88 T HA 0.084 4.438 4.350 0.006 0.000 0.253 88 T C 0.669 174.997 174.700 -0.621 0.000 1.134 88 T CA 0.640 62.438 62.100 -0.504 0.000 1.051 88 T CB -0.577 68.009 68.868 -0.470 0.000 0.959 88 T HN 0.530 nan 8.240 nan 0.000 0.525 89 F N -0.253 119.729 119.950 0.053 0.000 2.698 89 F HA 0.440 4.972 4.527 0.008 0.000 0.304 89 F C 1.853 177.757 175.800 0.173 0.000 1.108 89 F CA -0.954 57.104 58.000 0.097 0.000 1.263 89 F CB -0.203 38.834 39.000 0.061 0.000 1.013 89 F HN 0.264 nan 8.300 nan 0.000 0.532 90 H N 0.198 119.314 119.070 0.077 0.000 2.495 90 H HA 0.079 4.639 4.556 0.008 0.000 0.287 90 H C 0.894 176.272 175.328 0.082 0.000 1.033 90 H CA 0.115 56.208 56.048 0.074 0.000 1.307 90 H CB 0.288 30.067 29.762 0.027 0.000 1.401 90 H HN 0.098 nan 8.280 nan 0.000 0.555 91 R N 1.486 122.102 120.500 0.194 0.000 2.538 91 R HA -0.062 4.282 4.340 0.006 0.000 0.282 91 R C -1.732 174.639 176.300 0.119 0.000 1.009 91 R CA -1.189 54.990 56.100 0.131 0.000 1.063 91 R CB 0.211 30.572 30.300 0.101 0.000 0.945 91 R HN 0.182 nan 8.270 nan 0.000 0.414 92 P HA -0.260 nan 4.420 nan 0.000 0.217 92 P C 0.887 178.228 177.300 0.069 0.000 1.151 92 P CA 1.361 64.503 63.100 0.071 0.000 0.849 92 P CB 0.102 31.835 31.700 0.056 0.000 0.787 93 E N -0.062 120.180 120.200 0.070 0.000 2.338 93 E HA -0.119 4.235 4.350 0.006 0.000 0.197 93 E C 1.550 178.200 176.600 0.082 0.000 1.007 93 E CA 0.986 57.425 56.400 0.064 0.000 0.849 93 E CB -0.954 28.781 29.700 0.058 0.000 0.774 93 E HN 0.336 nan 8.360 nan 0.000 0.506 94 L N 0.577 121.872 121.223 0.120 0.000 2.616 94 L HA 0.101 4.445 4.340 0.006 0.000 0.229 94 L C 2.185 179.144 176.870 0.148 0.000 1.110 94 L CA -0.171 54.767 54.840 0.164 0.000 0.884 94 L CB 0.284 42.505 42.059 0.270 0.000 1.115 94 L HN -0.090 nan 8.230 nan 0.000 0.481 95 V N 0.409 120.396 119.914 0.122 0.000 2.244 95 V HA -0.267 3.857 4.120 0.006 0.000 0.244 95 V C 2.664 178.800 176.094 0.070 0.000 1.042 95 V CA 1.999 64.371 62.300 0.121 0.000 1.006 95 V CB -0.490 31.392 31.823 0.098 0.000 0.641 95 V HN 0.463 nan 8.190 nan 0.000 0.446 96 R N 0.399 120.915 120.500 0.027 0.000 2.073 96 R HA -0.139 4.205 4.340 0.006 0.000 0.234 96 R C -0.055 176.220 176.300 -0.043 0.000 1.134 96 R CA 1.887 57.974 56.100 -0.022 0.000 0.952 96 R CB -1.316 28.971 30.300 -0.021 0.000 0.850 96 R HN 0.421 nan 8.270 nan 0.000 0.433 97 P HA -0.131 nan 4.420 nan 0.000 0.216 97 P C 1.182 178.420 177.300 -0.102 0.000 1.150 97 P CA 1.406 64.482 63.100 -0.039 0.000 0.837 97 P CB -0.031 31.671 31.700 0.003 0.000 0.786 98 S N -1.061 114.540 115.700 -0.165 0.000 2.368 98 S HA -0.135 4.339 4.470 0.006 0.000 0.224 98 S C 1.768 176.258 174.600 -0.184 0.000 1.029 98 S CA 0.865 58.856 58.200 -0.348 0.000 0.988 98 S CB -1.035 61.774 63.200 -0.652 0.000 0.838 98 S HN -0.058 nan 8.310 nan 0.000 0.462 99 L N 2.071 123.199 121.223 -0.159 0.000 2.017 99 L HA -0.048 4.296 4.340 0.006 0.000 0.208 99 L C 2.108 178.855 176.870 -0.205 0.000 1.073 99 L CA 2.136 56.775 54.840 -0.335 0.000 0.745 99 L CB -1.109 40.614 42.059 -0.559 0.000 0.894 99 L HN 0.361 nan 8.230 nan 0.000 0.432 100 E N -0.557 119.560 120.200 -0.139 0.000 2.118 100 E HA -0.245 4.109 4.350 0.006 0.000 0.195 100 E C 1.789 178.352 176.600 -0.061 0.000 0.992 100 E CA 1.428 57.775 56.400 -0.089 0.000 0.804 100 E CB -0.211 29.451 29.700 -0.063 0.000 0.741 100 E HN 0.552 nan 8.360 nan 0.000 0.458 101 D N 0.052 120.419 120.400 -0.054 0.000 2.117 101 D HA -0.095 4.549 4.640 0.006 0.000 0.197 101 D C 2.034 178.346 176.300 0.020 0.000 0.987 101 D CA 0.939 54.934 54.000 -0.009 0.000 0.829 101 D CB -0.276 40.524 40.800 -0.001 0.000 0.961 101 D HN -0.051 nan 8.370 nan 0.000 0.460 102 S N 0.005 115.723 115.700 0.030 0.000 2.359 102 S HA -0.101 4.373 4.470 0.006 0.000 0.224 102 S C 2.116 176.713 174.600 -0.005 0.000 1.035 102 S CA 0.633 58.873 58.200 0.067 0.000 1.018 102 S CB -0.299 62.967 63.200 0.110 0.000 0.876 102 S HN 0.238 nan 8.310 nan 0.000 0.448 103 L N 1.236 122.428 121.223 -0.050 0.000 2.079 103 L HA -0.154 4.190 4.340 0.006 0.000 0.210 103 L C 2.534 179.363 176.870 -0.069 0.000 1.081 103 L CA 1.350 56.142 54.840 -0.079 0.000 0.752 103 L CB -0.450 41.555 42.059 -0.089 0.000 0.896 103 L HN 0.292 nan 8.230 nan 0.000 0.433 104 K N 0.601 120.974 120.400 -0.045 0.000 2.057 104 K HA -0.178 4.146 4.320 0.006 0.000 0.207 104 K C 1.743 178.321 176.600 -0.036 0.000 1.049 104 K CA 1.758 58.023 56.287 -0.036 0.000 0.931 104 K CB -0.047 32.442 32.500 -0.019 0.000 0.714 104 K HN 0.400 nan 8.250 nan 0.000 0.440 105 N N 0.204 118.888 118.700 -0.026 0.000 2.142 105 N HA -0.105 4.639 4.740 0.006 0.000 0.186 105 N C 1.747 177.223 175.510 -0.057 0.000 1.023 105 N CA 0.954 53.987 53.050 -0.027 0.000 0.852 105 N CB -0.010 38.473 38.487 -0.006 0.000 0.998 105 N HN 0.095 nan 8.380 nan 0.000 0.424 106 L N 0.760 121.931 121.223 -0.087 0.000 2.201 106 L HA -0.067 4.276 4.340 0.006 0.000 0.212 106 L C 0.319 177.105 176.870 -0.140 0.000 1.105 106 L CA 0.723 55.473 54.840 -0.150 0.000 0.775 106 L CB -0.283 41.627 42.059 -0.247 0.000 0.913 106 L HN 0.203 nan 8.230 nan 0.000 0.440 107 Q N -0.068 119.667 119.800 -0.109 0.000 2.478 107 Q HA -0.186 4.158 4.340 0.006 0.000 0.286 107 Q C -0.682 175.244 176.000 -0.124 0.000 1.299 107 Q CA 0.344 56.090 55.803 -0.096 0.000 0.826 107 Q CB -1.877 26.815 28.738 -0.075 0.000 1.199 107 Q HN 0.444 nan 8.270 nan 0.000 0.451 108 L N -0.736 120.393 121.223 -0.158 0.000 2.319 108 L HA 0.370 4.714 4.340 0.006 0.000 0.267 108 L C 0.986 177.759 176.870 -0.162 0.000 1.011 108 L CA -0.937 53.782 54.840 -0.202 0.000 0.818 108 L CB 1.121 42.993 42.059 -0.311 0.000 1.316 108 L HN -0.023 nan 8.230 nan 0.000 0.432 109 D N -0.268 120.038 120.400 -0.156 0.000 2.305 109 D HA 0.031 4.675 4.640 0.006 0.000 0.206 109 D C -0.525 175.797 176.300 0.037 0.000 0.974 109 D CA 1.189 55.166 54.000 -0.039 0.000 0.871 109 D CB 0.398 41.235 40.800 0.062 0.000 0.947 109 D HN 0.416 nan 8.370 nan 0.000 0.516 110 Y N -1.478 118.771 120.300 -0.085 0.000 2.638 110 Y HA 0.484 5.038 4.550 0.006 0.000 0.335 110 Y C -0.796 175.056 175.900 -0.080 0.000 1.155 110 Y CA -1.770 56.271 58.100 -0.099 0.000 1.046 110 Y CB 0.906 39.302 38.460 -0.107 0.000 1.303 110 Y HN -0.239 nan 8.280 nan 0.000 0.460 111 V N -1.114 118.836 119.914 0.060 0.000 2.612 111 V HA 0.474 4.598 4.120 0.006 0.000 0.301 111 V C -0.291 175.859 176.094 0.092 0.000 1.046 111 V CA -0.341 62.008 62.300 0.081 0.000 0.946 111 V CB 1.755 33.645 31.823 0.113 0.000 1.003 111 V HN 0.939 nan 8.190 nan 0.000 0.459 112 D N 2.015 122.352 120.400 -0.106 0.000 2.183 112 D HA 0.150 4.794 4.640 0.006 0.000 0.203 112 D C 0.082 176.103 176.300 -0.464 0.000 0.969 112 D CA 1.394 55.120 54.000 -0.457 0.000 0.842 112 D CB 0.143 40.217 40.800 -1.210 0.000 0.957 112 D HN 0.473 nan 8.370 nan 0.000 0.484 113 L N -0.385 120.676 121.223 -0.270 0.000 2.493 113 L HA 0.400 4.744 4.340 0.006 0.000 0.265 113 L C -2.171 174.751 176.870 0.087 0.000 0.954 113 L CA -1.099 53.718 54.840 -0.038 0.000 0.844 113 L CB 1.655 43.777 42.059 0.105 0.000 1.302 113 L HN -0.168 nan 8.230 nan 0.000 0.405 114 Y N 5.824 126.093 120.300 -0.051 0.000 2.350 114 Y HA 0.772 5.326 4.550 0.006 0.000 0.338 114 Y C -0.583 175.310 175.900 -0.011 0.000 0.961 114 Y CA -1.225 56.853 58.100 -0.035 0.000 1.100 114 Y CB 1.456 39.890 38.460 -0.043 0.000 1.179 114 Y HN 0.601 nan 8.280 nan 0.000 0.454 115 I N 3.859 124.283 120.570 -0.243 0.000 2.730 115 I HA 0.567 4.741 4.170 0.006 0.000 0.298 115 I C -1.035 174.916 176.117 -0.277 0.000 1.089 115 I CA -1.185 60.003 61.300 -0.186 0.000 1.041 115 I CB 2.408 40.348 38.000 -0.099 0.000 1.235 115 I HN 0.459 nan 8.210 nan 0.000 0.423 116 I N 3.980 124.465 120.570 -0.141 0.000 2.581 116 I HA 0.019 4.193 4.170 0.006 0.000 0.285 116 I C 1.241 177.401 176.117 0.072 0.000 1.129 116 I CA 0.363 61.636 61.300 -0.046 0.000 1.397 116 I CB 0.311 38.337 38.000 0.042 0.000 1.399 116 I HN 0.779 nan 8.210 nan 0.000 0.537 117 H N 5.875 124.967 119.070 0.036 0.000 2.357 117 H HA 0.068 4.628 4.556 0.007 0.000 0.301 117 H C -0.207 175.004 175.328 -0.195 0.000 1.082 117 H CA 1.116 57.161 56.048 -0.005 0.000 1.342 117 H CB 0.442 30.333 29.762 0.215 0.000 1.389 117 H HN 0.452 nan 8.280 nan 0.000 0.511 118 F N -2.013 118.088 119.950 0.251 0.000 2.645 118 F HA 0.259 4.792 4.527 0.009 0.000 0.310 118 F C -1.807 174.046 175.800 0.088 0.000 1.102 118 F CA -2.163 55.900 58.000 0.105 0.000 0.952 118 F CB 1.957 40.885 39.000 -0.121 0.000 1.326 118 F HN -0.146 nan 8.300 nan 0.000 0.456 119 P HA 0.034 nan 4.420 nan 0.000 0.249 119 P C -0.118 177.034 177.300 -0.247 0.000 1.229 119 P CA 0.485 63.435 63.100 -0.250 0.000 0.788 119 P CB -0.134 31.006 31.700 -0.933 0.000 1.072 120 T N -1.869 112.438 114.554 -0.411 0.000 2.853 120 T HA 0.678 5.031 4.350 0.006 0.000 0.317 120 T C 0.306 174.558 174.700 -0.747 0.000 1.059 120 T CA -0.836 60.693 62.100 -0.951 0.000 0.954 120 T CB 0.990 69.157 68.868 -1.168 0.000 0.994 120 T HN 0.077 nan 8.240 nan 0.000 0.479 121 A N 4.818 127.345 122.820 -0.489 0.000 2.462 121 A HA 0.656 4.980 4.320 0.006 0.000 0.243 121 A C 0.100 177.605 177.584 -0.132 0.000 1.076 121 A CA -0.574 51.171 52.037 -0.487 0.000 0.773 121 A CB 0.070 18.999 19.000 -0.118 0.000 1.010 121 A HN 0.931 nan 8.150 nan 0.000 0.493 122 L N 1.129 122.227 121.223 -0.209 0.000 2.342 122 L HA 0.441 4.785 4.340 0.006 0.000 0.271 122 L C 0.202 177.038 176.870 -0.056 0.000 1.008 122 L CA -1.333 53.487 54.840 -0.035 0.000 0.818 122 L CB 1.666 43.696 42.059 -0.048 0.000 1.296 122 L HN 0.731 nan 8.230 nan 0.000 0.427 123 K N 3.497 123.898 120.400 0.001 0.000 2.504 123 K HA 0.065 4.389 4.320 0.006 0.000 0.278 123 K C -2.322 174.242 176.600 -0.060 0.000 1.025 123 K CA -0.586 55.689 56.287 -0.020 0.000 1.093 123 K CB 0.251 32.746 32.500 -0.008 0.000 0.873 123 K HN 0.125 nan 8.250 nan 0.000 0.483 124 P HA 0.332 nan 4.420 nan 0.000 0.274 124 P C -0.156 177.113 177.300 -0.052 0.000 1.237 124 P CA -0.278 62.761 63.100 -0.102 0.000 0.793 124 P CB 1.293 32.961 31.700 -0.054 0.000 0.977 125 G N -0.729 108.040 108.800 -0.053 0.000 2.351 125 G HA2 0.080 4.044 3.960 0.006 0.000 0.279 125 G HA3 0.080 4.044 3.960 0.006 0.000 0.279 125 G C 0.238 175.156 174.900 0.029 0.000 1.297 125 G CA -0.289 44.812 45.100 0.003 0.000 0.886 125 G HN 0.228 nan 8.290 nan 0.000 0.493 126 V N 0.910 120.854 119.914 0.049 0.000 2.488 126 V HA 0.115 4.238 4.120 0.006 0.000 0.246 126 V C 1.110 177.256 176.094 0.088 0.000 1.046 126 V CA 1.674 64.020 62.300 0.077 0.000 1.053 126 V CB -0.352 31.508 31.823 0.061 0.000 0.679 126 V HN 0.510 nan 8.190 nan 0.000 0.458 127 E N -0.165 120.074 120.200 0.064 0.000 2.343 127 E HA 0.236 4.590 4.350 0.006 0.000 0.269 127 E C 1.061 177.726 176.600 0.109 0.000 1.047 127 E CA -0.113 56.332 56.400 0.075 0.000 0.874 127 E CB 1.746 31.477 29.700 0.051 0.000 1.033 127 E HN 0.237 nan 8.360 nan 0.000 0.409 128 I N 1.237 121.893 120.570 0.144 0.000 2.406 128 I HA -0.072 4.102 4.170 0.006 0.000 0.249 128 I C 0.994 177.294 176.117 0.305 0.000 1.122 128 I CA 0.970 62.409 61.300 0.232 0.000 1.431 128 I CB 0.213 38.291 38.000 0.131 0.000 1.087 128 I HN 0.284 nan 8.210 nan 0.000 0.424 129 I N 3.183 123.856 120.570 0.172 0.000 2.502 129 I HA 0.228 4.402 4.170 0.006 0.000 0.276 129 I C -2.290 173.873 176.117 0.076 0.000 1.057 129 I CA -1.765 59.616 61.300 0.135 0.000 1.163 129 I CB 1.112 39.148 38.000 0.059 0.000 1.288 129 I HN -0.132 nan 8.210 nan 0.000 0.479 130 P HA 0.125 nan 4.420 nan 0.000 0.268 130 P C -0.318 176.979 177.300 -0.005 0.000 1.205 130 P CA 0.228 63.340 63.100 0.020 0.000 0.771 130 P CB 0.946 32.649 31.700 0.006 0.000 0.858 131 T N -1.506 113.031 114.554 -0.028 0.000 2.896 131 T HA 0.512 4.865 4.350 0.006 0.000 0.297 131 T C -0.423 174.233 174.700 -0.074 0.000 1.108 131 T CA -0.872 61.189 62.100 -0.066 0.000 1.004 131 T CB 1.485 70.301 68.868 -0.088 0.000 1.159 131 T HN 0.402 nan 8.240 nan 0.000 0.499 132 D N 0.133 120.479 120.400 -0.090 0.000 2.478 132 D HA 0.180 4.824 4.640 0.006 0.000 0.269 132 D C 1.519 177.790 176.300 -0.049 0.000 1.232 132 D CA -0.664 53.297 54.000 -0.064 0.000 1.059 132 D CB 0.389 41.149 40.800 -0.066 0.000 1.104 132 D HN 0.656 nan 8.370 nan 0.000 0.566 133 E N -0.466 119.725 120.200 -0.015 0.000 2.200 133 E HA -0.380 3.974 4.350 0.006 0.000 0.211 133 E C 1.460 178.091 176.600 0.052 0.000 1.048 133 E CA 1.695 58.102 56.400 0.012 0.000 0.851 133 E CB -0.896 28.815 29.700 0.019 0.000 0.747 133 E HN 0.768 nan 8.360 nan 0.000 0.462 134 H N 0.399 119.459 119.070 -0.016 0.000 3.457 134 H HA 0.195 4.751 4.556 0.001 0.000 0.260 134 H C 0.797 176.125 175.328 -0.000 0.000 1.329 134 H CA 1.248 57.293 56.048 -0.006 0.000 1.671 134 H CB 0.499 30.256 29.762 -0.007 0.000 1.577 134 H HN 0.198 nan 8.280 nan 0.000 0.884 135 G N 0.687 108.823 108.800 -1.108 0.000 5.129 135 G HA2 0.087 4.051 3.960 0.006 0.000 0.253 135 G HA3 0.087 4.051 3.960 0.006 0.000 0.253 135 G C -0.477 174.199 174.900 -0.372 0.000 0.912 135 G CA -0.414 44.130 45.100 -0.927 0.000 0.729 135 G HN 0.428 nan 8.290 nan 0.000 0.373 136 K N 1.334 121.678 120.400 -0.093 0.000 2.174 136 K HA 0.709 5.033 4.320 0.006 0.000 0.275 136 K C 0.629 177.157 176.600 -0.121 0.000 1.015 136 K CA -0.436 55.840 56.287 -0.019 0.000 0.933 136 K CB 1.281 33.779 32.500 -0.004 0.000 1.025 136 K HN 0.097 nan 8.250 nan 0.000 0.463 137 A N 4.247 127.006 122.820 -0.102 0.000 2.483 137 A HA 0.214 4.538 4.320 0.006 0.000 0.238 137 A C -0.031 177.310 177.584 -0.405 0.000 1.070 137 A CA -0.157 51.818 52.037 -0.104 0.000 0.770 137 A CB -0.094 19.016 19.000 0.183 0.000 1.008 137 A HN 0.750 nan 8.150 nan 0.000 0.497 138 I N 2.639 123.081 120.570 -0.214 0.000 2.304 138 I HA 0.250 4.424 4.170 0.006 0.000 0.291 138 I C -0.734 175.357 176.117 -0.042 0.000 1.018 138 I CA -0.238 60.923 61.300 -0.231 0.000 1.260 138 I CB 0.418 38.353 38.000 -0.109 0.000 1.390 138 I HN 0.423 nan 8.210 nan 0.000 0.475 139 F N 3.902 123.840 119.950 -0.021 0.000 2.380 139 F HA 0.390 4.924 4.527 0.011 0.000 0.325 139 F C 0.483 176.249 175.800 -0.058 0.000 1.136 139 F CA -0.761 57.219 58.000 -0.033 0.000 1.171 139 F CB 0.343 39.238 39.000 -0.175 0.000 1.230 139 F HN 0.378 nan 8.300 nan 0.000 0.554 140 D N -1.003 119.499 120.400 0.171 0.000 2.490 140 D HA 0.370 5.014 4.640 0.006 0.000 0.232 140 D C -1.050 175.274 176.300 0.039 0.000 1.053 140 D CA -0.501 53.540 54.000 0.068 0.000 0.914 140 D CB 1.723 42.548 40.800 0.041 0.000 1.431 140 D HN 0.507 nan 8.370 nan 0.000 0.483 141 T N -0.307 114.258 114.554 0.019 0.000 2.781 141 T HA 0.629 4.982 4.350 0.006 0.000 0.305 141 T C -0.379 174.346 174.700 0.042 0.000 1.001 141 T CA -0.619 61.487 62.100 0.009 0.000 0.950 141 T CB 0.289 69.152 68.868 -0.008 0.000 0.955 141 T HN 0.090 nan 8.240 nan 0.000 0.471 142 V N 2.722 122.677 119.914 0.069 0.000 2.760 142 V HA 0.402 4.525 4.120 0.006 0.000 0.309 142 V C -0.494 175.653 176.094 0.088 0.000 1.077 142 V CA -1.059 61.296 62.300 0.091 0.000 0.910 142 V CB 2.091 34.000 31.823 0.142 0.000 1.008 142 V HN 0.923 nan 8.190 nan 0.000 0.424 143 D N 2.721 123.166 120.400 0.075 0.000 2.358 143 D HA 0.102 4.746 4.640 0.006 0.000 0.258 143 D C 0.888 177.244 176.300 0.092 0.000 1.223 143 D CA -0.086 53.954 54.000 0.067 0.000 0.886 143 D CB 1.224 42.059 40.800 0.058 0.000 1.120 143 D HN 0.445 nan 8.370 nan 0.000 0.482 144 I N 4.051 124.673 120.570 0.086 0.000 2.315 144 I HA -0.311 3.863 4.170 0.006 0.000 0.251 144 I C 2.032 178.248 176.117 0.166 0.000 1.125 144 I CA 1.255 62.627 61.300 0.121 0.000 1.392 144 I CB -0.004 38.051 38.000 0.092 0.000 1.065 144 I HN 0.558 nan 8.210 nan 0.000 0.424 145 C N 0.196 119.577 119.300 0.136 0.000 2.422 145 C HA -0.077 4.387 4.460 0.006 0.000 0.279 145 C C 2.975 178.077 174.990 0.186 0.000 1.305 145 C CA 0.805 59.926 59.018 0.172 0.000 1.757 145 C CB -1.807 26.000 27.740 0.110 0.000 1.962 145 C HN 0.665 nan 8.230 nan 0.000 0.499 146 A N 0.251 123.150 122.820 0.131 0.000 1.898 146 A HA -0.101 4.223 4.320 0.006 0.000 0.214 146 A C 2.202 179.848 177.584 0.103 0.000 1.183 146 A CA 2.166 54.265 52.037 0.103 0.000 0.622 146 A CB -1.026 18.023 19.000 0.080 0.000 0.824 146 A HN 0.520 nan 8.150 nan 0.000 0.444 147 T N -1.108 113.513 114.554 0.112 0.000 2.720 147 T HA -0.200 4.154 4.350 0.006 0.000 0.268 147 T C 1.642 176.407 174.700 0.108 0.000 1.037 147 T CA 1.192 63.337 62.100 0.075 0.000 1.144 147 T CB -0.369 68.499 68.868 -0.001 0.000 0.864 147 T HN 0.671 nan 8.240 nan 0.000 0.444 148 W N 2.092 123.399 121.300 0.012 0.000 2.355 148 W HA -0.131 4.532 4.660 0.006 0.000 0.309 148 W C 2.225 178.770 176.519 0.044 0.000 1.206 148 W CA 1.216 58.576 57.345 0.025 0.000 1.284 148 W CB -0.185 29.298 29.460 0.038 0.000 1.145 148 W HN 0.183 nan 8.180 nan 0.000 0.502 149 E N 0.699 120.935 120.200 0.060 0.000 2.130 149 E HA -0.203 4.150 4.350 0.006 0.000 0.196 149 E C 2.166 178.710 176.600 -0.093 0.000 0.998 149 E CA 1.694 58.077 56.400 -0.029 0.000 0.806 149 E CB -0.497 29.232 29.700 0.047 0.000 0.738 149 E HN 0.300 nan 8.360 nan 0.000 0.459 150 A N 0.475 123.258 122.820 -0.062 0.000 1.930 150 A HA -0.128 4.196 4.320 0.006 0.000 0.217 150 A C 2.184 179.699 177.584 -0.114 0.000 1.175 150 A CA 1.329 53.334 52.037 -0.054 0.000 0.627 150 A CB -0.329 18.669 19.000 -0.004 0.000 0.815 150 A HN 0.178 nan 8.150 nan 0.000 0.443 151 M N -0.182 119.284 119.600 -0.223 0.000 2.159 151 M HA -0.160 4.324 4.480 0.006 0.000 0.263 151 M C 1.837 177.911 176.300 -0.377 0.000 1.063 151 M CA 1.482 56.583 55.300 -0.331 0.000 1.110 151 M CB -1.439 30.789 32.600 -0.619 0.000 1.374 151 M HN 0.535 nan 8.290 nan 0.000 0.411 152 E N 0.328 120.268 120.200 -0.433 0.000 2.110 152 E HA -0.188 4.166 4.350 0.006 0.000 0.193 152 E C 2.031 178.617 176.600 -0.023 0.000 0.988 152 E CA 1.095 57.403 56.400 -0.154 0.000 0.804 152 E CB -0.111 29.554 29.700 -0.058 0.000 0.745 152 E HN 0.527 nan 8.360 nan 0.000 0.458 153 K N 0.131 120.498 120.400 -0.056 0.000 2.147 153 K HA -0.101 4.223 4.320 0.006 0.000 0.205 153 K C 2.224 178.801 176.600 -0.039 0.000 1.049 153 K CA 1.073 57.347 56.287 -0.023 0.000 0.936 153 K CB -0.105 32.381 32.500 -0.023 0.000 0.722 153 K HN 0.181 nan 8.250 nan 0.000 0.446 154 C N 1.068 120.326 119.300 -0.070 0.000 2.440 154 C HA -0.066 4.398 4.460 0.006 0.000 0.278 154 C C 2.582 177.514 174.990 -0.096 0.000 1.295 154 C CA 0.510 59.480 59.018 -0.080 0.000 1.738 154 C CB -0.460 27.231 27.740 -0.082 0.000 1.987 154 C HN 0.493 nan 8.230 nan 0.000 0.492 155 K N 0.948 121.270 120.400 -0.130 0.000 2.026 155 K HA -0.186 4.138 4.320 0.006 0.000 0.208 155 K C 1.454 177.991 176.600 -0.105 0.000 1.048 155 K CA 1.889 58.068 56.287 -0.179 0.000 0.929 155 K CB -0.245 32.027 32.500 -0.379 0.000 0.713 155 K HN 0.365 nan 8.250 nan 0.000 0.439 156 D N 0.109 120.500 120.400 -0.014 0.000 2.264 156 D HA -0.090 4.554 4.640 0.006 0.000 0.208 156 D C 1.486 177.784 176.300 -0.002 0.000 0.966 156 D CA 1.062 55.086 54.000 0.039 0.000 0.864 156 D CB 0.053 40.911 40.800 0.096 0.000 0.933 156 D HN 0.384 nan 8.370 nan 0.000 0.499 157 A N -0.268 122.538 122.820 -0.024 0.000 2.206 157 A HA 0.327 4.651 4.320 0.006 0.000 0.211 157 A C 1.868 179.427 177.584 -0.040 0.000 1.158 157 A CA 1.273 53.292 52.037 -0.029 0.000 0.761 157 A CB -0.152 18.829 19.000 -0.033 0.000 0.801 157 A HN 0.255 nan 8.150 nan 0.000 0.473 158 G N -1.299 107.466 108.800 -0.058 0.000 2.176 158 G HA2 -0.271 3.693 3.960 0.006 0.000 0.253 158 G HA3 -0.271 3.693 3.960 0.006 0.000 0.253 158 G C 0.804 175.664 174.900 -0.067 0.000 0.979 158 G CA 0.504 45.558 45.100 -0.077 0.000 0.641 158 G HN 0.445 nan 8.290 nan 0.000 0.530 159 L N -0.032 121.154 121.223 -0.061 0.000 2.341 159 L HA 0.474 4.818 4.340 0.006 0.000 0.214 159 L C 1.611 178.449 176.870 -0.054 0.000 1.115 159 L CA 1.145 55.955 54.840 -0.050 0.000 0.820 159 L CB -0.030 41.972 42.059 -0.095 0.000 0.944 159 L HN 0.541 nan 8.230 nan 0.000 0.452 160 A N -0.830 121.937 122.820 -0.088 0.000 2.343 160 A HA 0.419 4.743 4.320 0.006 0.000 0.308 160 A C 0.478 177.979 177.584 -0.139 0.000 1.092 160 A CA -0.672 51.314 52.037 -0.085 0.000 0.751 160 A CB 1.137 20.095 19.000 -0.070 0.000 1.203 160 A HN -0.145 nan 8.150 nan 0.000 0.452 161 K N 0.814 121.097 120.400 -0.195 0.000 2.057 161 K HA 0.053 4.377 4.320 0.006 0.000 0.206 161 K C 0.386 176.847 176.600 -0.231 0.000 1.050 161 K CA 1.240 57.322 56.287 -0.342 0.000 0.935 161 K CB -0.099 32.003 32.500 -0.663 0.000 0.715 161 K HN 0.590 nan 8.250 nan 0.000 0.439 162 S N -0.082 115.524 115.700 -0.157 0.000 2.599 162 S HA 0.644 5.118 4.470 0.006 0.000 0.287 162 S C -0.259 174.329 174.600 -0.021 0.000 1.105 162 S CA -0.942 57.232 58.200 -0.044 0.000 0.899 162 S CB 2.112 65.348 63.200 0.061 0.000 1.100 162 S HN 0.250 nan 8.310 nan 0.000 0.482 163 I N -1.350 119.226 120.570 0.010 0.000 2.828 163 I HA 1.035 5.209 4.170 0.006 0.000 0.302 163 I C -0.012 176.249 176.117 0.240 0.000 1.101 163 I CA -0.794 60.539 61.300 0.056 0.000 1.031 163 I CB 1.950 39.852 38.000 -0.163 0.000 1.231 163 I HN 0.774 nan 8.210 nan 0.000 0.427 164 G N 2.826 111.778 108.800 0.253 0.000 2.634 164 G HA2 0.673 4.637 3.960 0.006 0.000 0.309 164 G HA3 0.673 4.637 3.960 0.006 0.000 0.309 164 G C -1.216 173.705 174.900 0.034 0.000 1.299 164 G CA -0.104 45.105 45.100 0.181 0.000 0.798 164 G HN 1.185 nan 8.290 nan 0.000 0.490 165 V N -3.162 116.633 119.914 -0.199 0.000 3.158 165 V HA 0.972 5.096 4.120 0.006 0.000 0.311 165 V C -0.414 175.528 176.094 -0.254 0.000 1.181 165 V CA -0.487 61.541 62.300 -0.455 0.000 1.054 165 V CB 1.431 32.460 31.823 -1.323 0.000 1.085 165 V HN 1.487 nan 8.190 nan 0.000 0.446 166 S N 0.184 115.777 115.700 -0.180 0.000 2.536 166 S HA 0.562 5.036 4.470 0.006 0.000 0.271 166 S C -0.282 174.415 174.600 0.162 0.000 1.134 166 S CA 0.079 58.285 58.200 0.009 0.000 0.897 166 S CB 0.876 64.052 63.200 -0.040 0.000 1.094 166 S HN 1.405 nan 8.310 nan 0.000 0.473 167 N N 0.800 119.621 118.700 0.201 0.000 2.747 167 N HA -0.156 4.587 4.740 0.006 0.000 0.249 167 N C -1.264 174.420 175.510 0.290 0.000 1.107 167 N CA 0.792 53.994 53.050 0.254 0.000 0.707 167 N CB -1.337 37.174 38.487 0.040 0.000 1.054 167 N HN 0.336 nan 8.380 nan 0.000 0.555 168 F N 1.267 121.213 119.950 -0.006 0.000 2.399 168 F HA 0.389 4.920 4.527 0.007 0.000 0.334 168 F C 1.222 177.006 175.800 -0.027 0.000 1.097 168 F CA -1.482 56.487 58.000 -0.051 0.000 1.076 168 F CB 0.710 39.674 39.000 -0.061 0.000 1.162 168 F HN 0.087 nan 8.300 nan 0.000 0.495 169 N N 1.401 120.109 118.700 0.013 0.000 2.448 169 N HA 0.260 5.004 4.740 0.006 0.000 0.274 169 N C 0.966 176.414 175.510 -0.102 0.000 1.239 169 N CA -0.669 52.358 53.050 -0.039 0.000 0.982 169 N CB 0.438 38.851 38.487 -0.123 0.000 1.199 169 N HN 0.582 nan 8.380 nan 0.000 0.576 170 R N -0.260 120.073 120.500 -0.278 0.000 2.083 170 R HA -0.128 4.215 4.340 0.006 0.000 0.237 170 R C 2.035 178.072 176.300 -0.439 0.000 1.137 170 R CA 1.384 57.155 56.100 -0.549 0.000 0.951 170 R CB -0.202 29.521 30.300 -0.962 0.000 0.851 170 R HN 0.739 nan 8.270 nan 0.000 0.434 171 R N 0.387 120.676 120.500 -0.352 0.000 2.105 171 R HA -0.183 4.161 4.340 0.006 0.000 0.239 171 R C 2.157 178.363 176.300 -0.157 0.000 1.135 171 R CA 2.123 58.078 56.100 -0.242 0.000 0.967 171 R CB -0.089 30.077 30.300 -0.223 0.000 0.861 171 R HN 0.444 nan 8.270 nan 0.000 0.442 172 Q N 0.098 119.809 119.800 -0.149 0.000 2.123 172 Q HA -0.081 4.263 4.340 0.006 0.000 0.199 172 Q C 2.268 178.329 176.000 0.101 0.000 0.966 172 Q CA 1.324 57.064 55.803 -0.106 0.000 0.845 172 Q CB 0.001 28.536 28.738 -0.339 0.000 0.907 172 Q HN 0.373 nan 8.270 nan 0.000 0.439 173 L N 0.818 122.129 121.223 0.145 0.000 2.083 173 L HA -0.198 4.146 4.340 0.006 0.000 0.209 173 L C 2.299 179.216 176.870 0.078 0.000 1.083 173 L CA 0.919 55.845 54.840 0.142 0.000 0.752 173 L CB -0.423 41.771 42.059 0.225 0.000 0.899 173 L HN 0.219 nan 8.230 nan 0.000 0.433 174 E N -0.011 120.220 120.200 0.052 0.000 2.110 174 E HA -0.217 4.137 4.350 0.006 0.000 0.193 174 E C 2.248 178.849 176.600 0.001 0.000 0.988 174 E CA 1.283 57.712 56.400 0.047 0.000 0.804 174 E CB -0.214 29.490 29.700 0.006 0.000 0.745 174 E HN 0.567 nan 8.360 nan 0.000 0.458 175 M N 0.159 119.748 119.600 -0.019 0.000 2.106 175 M HA -0.187 4.296 4.480 0.006 0.000 0.259 175 M C 2.384 178.665 176.300 -0.031 0.000 1.068 175 M CA 1.523 56.809 55.300 -0.023 0.000 1.100 175 M CB -0.402 32.181 32.600 -0.029 0.000 1.351 175 M HN 0.068 nan 8.290 nan 0.000 0.404 176 I N 0.034 120.561 120.570 -0.071 0.000 2.233 176 I HA -0.245 3.929 4.170 0.006 0.000 0.243 176 I C 2.265 178.295 176.117 -0.145 0.000 1.093 176 I CA 1.049 62.237 61.300 -0.186 0.000 1.380 176 I CB -0.407 37.306 38.000 -0.478 0.000 1.067 176 I HN 0.267 nan 8.210 nan 0.000 0.413 177 L N 0.572 121.737 121.223 -0.097 0.000 2.129 177 L HA -0.242 4.102 4.340 0.006 0.000 0.212 177 L C 1.583 178.443 176.870 -0.016 0.000 1.087 177 L CA 1.812 56.624 54.840 -0.046 0.000 0.757 177 L CB -0.741 41.318 42.059 -0.000 0.000 0.896 177 L HN 0.377 nan 8.230 nan 0.000 0.434 178 N N -0.820 117.875 118.700 -0.009 0.000 2.336 178 N HA -0.011 4.733 4.740 0.006 0.000 0.189 178 N C 0.395 175.908 175.510 0.005 0.000 1.113 178 N CA -0.202 52.849 53.050 0.002 0.000 0.858 178 N CB 0.317 38.807 38.487 0.004 0.000 0.970 178 N HN 0.151 nan 8.380 nan 0.000 0.471 179 K N 2.701 123.105 120.400 0.006 0.000 2.491 179 K HA 0.031 4.355 4.320 0.006 0.000 0.279 179 K C -2.468 174.151 176.600 0.031 0.000 1.026 179 K CA -1.214 55.090 56.287 0.028 0.000 1.070 179 K CB 0.443 32.979 32.500 0.059 0.000 0.887 179 K HN -0.121 nan 8.250 nan 0.000 0.481 180 P HA 0.024 nan 4.420 nan 0.000 0.267 180 P C 0.161 177.477 177.300 0.027 0.000 1.205 180 P CA 0.506 63.619 63.100 0.022 0.000 0.765 180 P CB 0.778 32.489 31.700 0.018 0.000 0.828 181 G N 2.018 110.827 108.800 0.016 0.000 2.155 181 G HA2 -0.286 3.678 3.960 0.006 0.000 0.257 181 G HA3 -0.286 3.678 3.960 0.006 0.000 0.257 181 G C 0.038 174.948 174.900 0.016 0.000 0.983 181 G CA -0.244 44.861 45.100 0.009 0.000 0.676 181 G HN 0.606 nan 8.290 nan 0.000 0.528 182 L N 0.179 121.424 121.223 0.037 0.000 2.615 182 L HA 0.337 4.681 4.340 0.006 0.000 0.284 182 L C 1.510 178.380 176.870 0.000 0.000 1.237 182 L CA 2.001 56.883 54.840 0.070 0.000 0.905 182 L CB 0.582 42.683 42.059 0.070 0.000 1.149 182 L HN 0.321 nan 8.230 nan 0.000 0.499 183 K N 3.226 123.601 120.400 -0.042 0.000 2.329 183 K HA 0.114 4.438 4.320 0.006 0.000 0.198 183 K C -0.708 175.641 176.600 -0.418 0.000 1.085 183 K CA 0.167 56.267 56.287 -0.312 0.000 0.961 183 K CB 0.338 32.532 32.500 -0.511 0.000 0.971 183 K HN 0.559 nan 8.250 nan 0.000 0.502 184 Y N 1.590 122.008 120.300 0.196 0.000 2.346 184 Y HA 0.349 4.902 4.550 0.006 0.000 0.332 184 Y C -0.789 175.332 175.900 0.369 0.000 0.985 184 Y CA -1.254 56.979 58.100 0.221 0.000 1.112 184 Y CB 1.611 40.170 38.460 0.166 0.000 1.170 184 Y HN -0.224 nan 8.280 nan 0.000 0.447 185 K N 4.275 124.887 120.400 0.353 0.000 2.295 185 K HA 0.250 4.574 4.320 0.006 0.000 0.270 185 K C -2.556 174.179 176.600 0.225 0.000 1.011 185 K CA -1.614 54.779 56.287 0.177 0.000 0.953 185 K CB 0.193 32.731 32.500 0.065 0.000 0.956 185 K HN 0.287 nan 8.250 nan 0.000 0.477 186 P HA -0.095 nan 4.420 nan 0.000 0.267 186 P C 0.753 178.073 177.300 0.035 0.000 1.205 186 P CA -0.087 63.005 63.100 -0.014 0.000 0.765 186 P CB 0.564 32.030 31.700 -0.390 0.000 0.828 187 V N 1.501 121.473 119.914 0.097 0.000 2.871 187 V HA -0.017 4.106 4.120 0.006 0.000 0.256 187 V C 0.727 176.830 176.094 0.016 0.000 1.082 187 V CA 1.021 63.353 62.300 0.053 0.000 1.105 187 V CB -1.149 30.718 31.823 0.073 0.000 0.713 187 V HN 0.690 nan 8.190 nan 0.000 0.473 188 C N -0.675 118.629 119.300 0.006 0.000 3.239 188 C HA 0.785 5.249 4.460 0.006 0.000 0.317 188 C C -0.922 174.044 174.990 -0.040 0.000 1.310 188 C CA -0.780 58.236 59.018 -0.004 0.000 1.371 188 C CB 1.036 28.792 27.740 0.026 0.000 1.714 188 C HN 0.401 nan 8.230 nan 0.000 0.473 189 N N 1.385 120.074 118.700 -0.019 0.000 2.531 189 N HA 0.307 5.051 4.740 0.006 0.000 0.268 189 N C -1.115 174.414 175.510 0.033 0.000 1.023 189 N CA 0.093 53.132 53.050 -0.019 0.000 0.896 189 N CB 1.547 40.044 38.487 0.017 0.000 1.233 189 N HN 0.926 nan 8.380 nan 0.000 0.512 190 Q N 3.274 123.107 119.800 0.055 0.000 2.314 190 Q HA 0.489 4.833 4.340 0.006 0.000 0.257 190 Q C -0.763 175.354 176.000 0.195 0.000 0.975 190 Q CA -0.529 55.354 55.803 0.132 0.000 0.933 190 Q CB 0.563 29.393 28.738 0.154 0.000 1.195 190 Q HN 0.487 nan 8.270 nan 0.000 0.426 191 V N 0.374 120.329 119.914 0.068 0.000 3.078 191 V HA 0.504 4.628 4.120 0.006 0.000 0.311 191 V C -0.536 175.099 176.094 -0.765 0.000 1.138 191 V CA -1.261 60.947 62.300 -0.152 0.000 1.007 191 V CB 1.745 33.532 31.823 -0.059 0.000 1.045 191 V HN 0.845 nan 8.190 nan 0.000 0.432 192 E N 0.383 119.843 120.200 -1.233 0.000 2.465 192 E HA 0.351 4.705 4.350 0.006 0.000 0.260 192 E C -0.949 175.354 176.600 -0.494 0.000 0.980 192 E CA 0.127 55.898 56.400 -1.049 0.000 0.927 192 E CB 0.701 30.066 29.700 -0.559 0.000 0.934 192 E HN 0.966 nan 8.360 nan 0.000 0.459 193 C N 6.651 125.757 119.300 -0.323 0.000 3.046 193 C HA 0.515 4.979 4.460 0.006 0.000 0.388 193 C C -1.527 173.377 174.990 -0.144 0.000 1.041 193 C CA -0.337 58.508 59.018 -0.289 0.000 1.241 193 C CB 0.644 28.285 27.740 -0.164 0.000 1.638 193 C HN 0.988 nan 8.230 nan 0.000 0.539 194 H N 2.146 121.263 119.070 0.079 0.000 2.917 194 H HA 0.323 4.883 4.556 0.006 0.000 0.299 194 H C -2.930 172.444 175.328 0.077 0.000 1.418 194 H CA -1.040 55.059 56.048 0.085 0.000 1.138 194 H CB 0.512 30.313 29.762 0.066 0.000 1.830 194 H HN 0.116 nan 8.280 nan 0.000 0.514 195 P HA -0.082 nan 4.420 nan 0.000 0.222 195 P C 0.653 178.047 177.300 0.156 0.000 1.147 195 P CA 1.285 64.358 63.100 -0.045 0.000 0.790 195 P CB -0.104 31.401 31.700 -0.326 0.000 0.780 196 Y N -1.763 118.794 120.300 0.429 0.000 2.544 196 Y HA 0.261 4.815 4.550 0.006 0.000 0.286 196 Y C 1.170 177.191 175.900 0.202 0.000 1.141 196 Y CA -0.200 58.093 58.100 0.322 0.000 1.299 196 Y CB -0.309 38.352 38.460 0.336 0.000 1.030 196 Y HN -0.123 nan 8.280 nan 0.000 0.543 197 L N 1.432 122.713 121.223 0.097 0.000 2.448 197 L HA 0.304 4.648 4.340 0.006 0.000 0.257 197 L C 0.370 177.124 176.870 -0.193 0.000 1.504 197 L CA -0.227 54.530 54.840 -0.139 0.000 0.852 197 L CB -0.039 41.835 42.059 -0.310 0.000 1.051 197 L HN 0.049 nan 8.230 nan 0.000 0.518 198 N N -0.007 118.673 118.700 -0.033 0.000 2.515 198 N HA -0.066 4.678 4.740 0.006 0.000 0.185 198 N C 0.243 175.731 175.510 -0.036 0.000 1.109 198 N CA 0.387 53.450 53.050 0.022 0.000 0.903 198 N CB -0.041 38.545 38.487 0.166 0.000 0.969 198 N HN 0.507 nan 8.380 nan 0.000 0.450 199 Q N -1.669 118.091 119.800 -0.067 0.000 2.480 199 Q HA -0.162 4.181 4.340 0.006 0.000 0.265 199 Q C 1.067 177.022 176.000 -0.075 0.000 1.072 199 Q CA 0.886 56.646 55.803 -0.072 0.000 1.018 199 Q CB -2.225 26.466 28.738 -0.078 0.000 1.433 199 Q HN 0.679 nan 8.270 nan 0.000 0.513 200 G N 0.725 109.480 108.800 -0.075 0.000 2.469 200 G HA2 -0.282 3.681 3.960 0.006 0.000 0.220 200 G HA3 -0.282 3.681 3.960 0.006 0.000 0.220 200 G C 1.461 176.273 174.900 -0.146 0.000 1.136 200 G CA 1.151 46.197 45.100 -0.089 0.000 0.759 200 G HN 0.405 nan 8.290 nan 0.000 0.562 201 K N -0.704 119.544 120.400 -0.254 0.000 2.076 201 K HA 0.129 4.453 4.320 0.006 0.000 0.204 201 K C 2.333 178.689 176.600 -0.408 0.000 1.051 201 K CA 0.568 56.546 56.287 -0.514 0.000 0.949 201 K CB -0.258 31.606 32.500 -1.061 0.000 0.726 201 K HN 0.229 nan 8.250 nan 0.000 0.443 202 L N 1.500 122.622 121.223 -0.168 0.000 2.093 202 L HA -0.111 4.233 4.340 0.006 0.000 0.208 202 L C 2.040 178.991 176.870 0.134 0.000 1.085 202 L CA 1.234 56.168 54.840 0.158 0.000 0.755 202 L CB -0.480 41.689 42.059 0.183 0.000 0.904 202 L HN 0.083 nan 8.230 nan 0.000 0.435 203 L N -0.103 121.133 121.223 0.022 0.000 2.012 203 L HA -0.242 4.101 4.340 0.006 0.000 0.210 203 L C 2.509 179.379 176.870 0.001 0.000 1.073 203 L CA 2.243 57.083 54.840 -0.001 0.000 0.748 203 L CB -0.877 41.154 42.059 -0.048 0.000 0.891 203 L HN 0.550 nan 8.230 nan 0.000 0.431 204 E N -1.255 118.938 120.200 -0.011 0.000 2.058 204 E HA -0.316 4.037 4.350 0.006 0.000 0.194 204 E C 2.217 178.835 176.600 0.031 0.000 0.997 204 E CA 1.686 58.082 56.400 -0.008 0.000 0.801 204 E CB -0.443 29.241 29.700 -0.027 0.000 0.746 204 E HN 0.494 nan 8.360 nan 0.000 0.450 205 F N 1.255 121.207 119.950 0.002 0.000 2.065 205 F HA -0.289 4.242 4.527 0.007 0.000 0.298 205 F C 2.387 178.206 175.800 0.030 0.000 1.112 205 F CA 1.856 59.893 58.000 0.061 0.000 1.212 205 F CB -0.753 38.357 39.000 0.183 0.000 0.975 205 F HN 0.179 nan 8.300 nan 0.000 0.476 206 C N 0.973 120.255 119.300 -0.031 0.000 2.429 206 C HA -0.159 4.305 4.460 0.006 0.000 0.277 206 C C 2.729 177.617 174.990 -0.170 0.000 1.262 206 C CA 1.235 60.179 59.018 -0.122 0.000 1.733 206 C CB -1.135 26.620 27.740 0.025 0.000 2.010 206 C HN 0.457 nan 8.230 nan 0.000 0.483 207 K N 1.375 121.705 120.400 -0.116 0.000 2.057 207 K HA -0.150 4.174 4.320 0.006 0.000 0.207 207 K C 2.200 178.713 176.600 -0.145 0.000 1.049 207 K CA 1.858 58.082 56.287 -0.106 0.000 0.931 207 K CB -0.381 32.075 32.500 -0.074 0.000 0.714 207 K HN 0.650 nan 8.250 nan 0.000 0.440 208 S N 0.897 116.480 115.700 -0.195 0.000 2.442 208 S HA -0.079 4.394 4.470 0.006 0.000 0.236 208 S C 1.532 175.984 174.600 -0.247 0.000 1.007 208 S CA 1.004 59.082 58.200 -0.203 0.000 0.965 208 S CB 0.034 63.116 63.200 -0.197 0.000 0.773 208 S HN 0.098 nan 8.310 nan 0.000 0.504 209 K N 0.379 120.579 120.400 -0.332 0.000 2.358 209 K HA 0.317 4.641 4.320 0.006 0.000 0.200 209 K C 1.296 177.793 176.600 -0.173 0.000 1.030 209 K CA 0.570 56.684 56.287 -0.288 0.000 1.097 209 K CB -0.010 32.237 32.500 -0.423 0.000 0.862 209 K HN 0.546 nan 8.250 nan 0.000 0.534 210 G N 2.117 110.830 108.800 -0.145 0.000 2.147 210 G HA2 -0.254 3.710 3.960 0.006 0.000 0.244 210 G HA3 -0.254 3.710 3.960 0.006 0.000 0.244 210 G C 0.043 174.893 174.900 -0.082 0.000 1.005 210 G CA 0.026 45.069 45.100 -0.096 0.000 0.713 210 G HN 0.278 nan 8.290 nan 0.000 0.515 211 I N 0.804 121.317 120.570 -0.094 0.000 2.336 211 I HA 0.347 4.521 4.170 0.006 0.000 0.292 211 I C 0.858 176.948 176.117 -0.046 0.000 0.991 211 I CA -1.098 60.164 61.300 -0.064 0.000 1.227 211 I CB 1.723 39.683 38.000 -0.066 0.000 1.366 211 I HN -0.123 nan 8.210 nan 0.000 0.466 212 V N 7.272 127.167 119.914 -0.031 0.000 2.555 212 V HA 0.079 4.203 4.120 0.006 0.000 0.286 212 V C 0.195 176.285 176.094 -0.005 0.000 1.044 212 V CA -0.297 61.990 62.300 -0.021 0.000 1.026 212 V CB 1.352 33.164 31.823 -0.019 0.000 0.981 212 V HN 0.480 nan 8.190 nan 0.000 0.480 213 L N 6.414 127.635 121.223 -0.004 0.000 2.265 213 L HA 0.471 4.815 4.340 0.006 0.000 0.288 213 L C -0.495 176.385 176.870 0.016 0.000 1.058 213 L CA -0.144 54.700 54.840 0.006 0.000 0.809 213 L CB 1.169 43.224 42.059 -0.006 0.000 1.179 213 L HN 0.455 nan 8.230 nan 0.000 0.429 214 V N 5.343 125.282 119.914 0.043 0.000 2.370 214 V HA 0.536 4.660 4.120 0.006 0.000 0.283 214 V C 0.429 176.567 176.094 0.074 0.000 1.023 214 V CA -0.573 61.773 62.300 0.077 0.000 0.857 214 V CB 1.285 33.186 31.823 0.129 0.000 0.985 214 V HN 0.870 nan 8.190 nan 0.000 0.443 215 A N 5.673 128.528 122.820 0.059 0.000 2.289 215 A HA 0.753 5.076 4.320 0.006 0.000 0.298 215 A C -0.640 177.020 177.584 0.126 0.000 1.208 215 A CA -0.363 51.691 52.037 0.029 0.000 0.845 215 A CB 0.221 19.225 19.000 0.007 0.000 1.125 215 A HN 0.957 nan 8.150 nan 0.000 0.517 216 Y N 0.228 120.575 120.300 0.078 0.000 2.602 216 Y HA 0.599 5.152 4.550 0.006 0.000 0.330 216 Y C 0.668 176.643 175.900 0.125 0.000 1.114 216 Y CA -1.117 57.037 58.100 0.089 0.000 1.182 216 Y CB 0.717 39.238 38.460 0.101 0.000 1.305 216 Y HN 0.786 nan 8.280 nan 0.000 0.502 217 S N -0.989 114.970 115.700 0.433 0.000 3.473 217 S HA -0.292 4.182 4.470 0.006 0.000 0.339 217 S C 1.086 175.804 174.600 0.198 0.000 1.148 217 S CA 0.741 59.112 58.200 0.285 0.000 0.969 217 S CB -1.784 61.659 63.200 0.406 0.000 0.936 217 S HN 1.187 nan 8.310 nan 0.000 0.530 218 A N -0.068 122.842 122.820 0.150 0.000 2.121 218 A HA 0.159 4.482 4.320 0.006 0.000 0.218 218 A C 1.531 179.150 177.584 0.059 0.000 1.154 218 A CA 1.265 53.381 52.037 0.131 0.000 0.679 218 A CB -0.244 18.813 19.000 0.096 0.000 0.795 218 A HN 0.650 nan 8.150 nan 0.000 0.458 219 L N -1.716 119.494 121.223 -0.022 0.000 2.769 219 L HA 0.329 4.673 4.340 0.006 0.000 0.240 219 L C 1.381 178.131 176.870 -0.199 0.000 1.163 219 L CA 0.434 55.218 54.840 -0.093 0.000 0.962 219 L CB 0.106 42.106 42.059 -0.098 0.000 1.258 219 L HN 0.495 nan 8.230 nan 0.000 0.513 220 G N 0.337 108.969 108.800 -0.280 0.000 2.159 220 G HA2 -0.282 3.682 3.960 0.006 0.000 0.227 220 G HA3 -0.282 3.682 3.960 0.006 0.000 0.227 220 G C 0.260 174.655 174.900 -0.842 0.000 0.986 220 G CA 0.482 45.209 45.100 -0.622 0.000 0.651 220 G HN 0.730 nan 8.290 nan 0.000 0.523 221 S N -2.479 112.962 115.700 -0.432 0.000 3.914 221 S HA -0.230 4.244 4.470 0.006 0.000 0.674 221 S C 0.471 174.904 174.600 -0.278 0.000 1.528 221 S CA 1.436 59.479 58.200 -0.262 0.000 1.636 221 S CB -1.099 62.003 63.200 -0.162 0.000 0.356 221 S HN 1.487 nan 8.310 nan 0.000 1.280 222 H N 1.276 120.332 119.070 -0.023 0.000 2.547 222 H HA 0.350 4.910 4.556 0.007 0.000 0.272 222 H C 1.370 176.709 175.328 0.019 0.000 0.989 222 H CA 0.880 56.926 56.048 -0.003 0.000 1.214 222 H CB -0.162 29.630 29.762 0.049 0.000 1.389 222 H HN 0.675 nan 8.280 nan 0.000 0.577 223 R N 1.131 121.721 120.500 0.150 0.000 3.267 223 R HA -0.176 4.168 4.340 0.006 0.000 0.254 223 R C -1.077 175.330 176.300 0.178 0.000 0.993 223 R CA 0.306 56.515 56.100 0.182 0.000 0.670 223 R CB -2.189 28.188 30.300 0.129 0.000 1.125 223 R HN 0.563 nan 8.270 nan 0.000 0.434 224 E N 0.807 121.131 120.200 0.206 0.000 2.290 224 E HA 0.025 4.379 4.350 0.006 0.000 0.277 224 E C -1.449 175.181 176.600 0.050 0.000 1.035 224 E CA -1.912 54.537 56.400 0.081 0.000 0.873 224 E CB 0.744 30.457 29.700 0.022 0.000 1.029 224 E HN 0.025 nan 8.360 nan 0.000 0.419 225 P HA -0.205 nan 4.420 nan 0.000 0.219 225 P C 0.599 177.871 177.300 -0.048 0.000 1.146 225 P CA 1.206 64.306 63.100 -0.000 0.000 0.808 225 P CB 0.247 31.930 31.700 -0.027 0.000 0.779 226 E N -1.453 118.599 120.200 -0.246 0.000 2.110 226 E HA -0.166 4.187 4.350 0.006 0.000 0.193 226 E C 1.485 178.040 176.600 -0.075 0.000 0.988 226 E CA 1.251 57.367 56.400 -0.473 0.000 0.804 226 E CB -0.486 28.467 29.700 -1.244 0.000 0.745 226 E HN 0.538 nan 8.360 nan 0.000 0.458 227 W N 0.178 121.568 121.300 0.151 0.000 2.868 227 W HA 0.274 4.936 4.660 0.003 0.000 0.320 227 W C 0.029 176.661 176.519 0.189 0.000 1.076 227 W CA -0.497 56.954 57.345 0.176 0.000 1.576 227 W CB 1.099 30.679 29.460 0.200 0.000 1.030 227 W HN -0.277 nan 8.180 nan 0.000 0.558 228 V N 1.647 121.776 119.914 0.358 0.000 2.577 228 V HA 0.116 4.240 4.120 0.006 0.000 0.303 228 V C -0.560 175.684 176.094 0.251 0.000 1.042 228 V CA -0.842 61.656 62.300 0.330 0.000 0.872 228 V CB 1.658 33.710 31.823 0.381 0.000 0.998 228 V HN -0.076 nan 8.190 nan 0.000 0.423 229 D N 3.935 124.474 120.400 0.233 0.000 2.424 229 D HA 0.065 4.709 4.640 0.006 0.000 0.244 229 D C 0.824 177.225 176.300 0.167 0.000 1.134 229 D CA 0.077 54.181 54.000 0.174 0.000 0.881 229 D CB 1.156 42.053 40.800 0.162 0.000 1.191 229 D HN 0.420 nan 8.370 nan 0.000 0.445 230 Q N 1.786 121.656 119.800 0.116 0.000 2.444 230 Q HA -0.033 4.310 4.340 0.006 0.000 0.206 230 Q C 1.545 177.587 176.000 0.071 0.000 0.948 230 Q CA 0.396 56.257 55.803 0.097 0.000 0.946 230 Q CB 0.010 28.789 28.738 0.068 0.000 1.027 230 Q HN 0.704 nan 8.270 nan 0.000 0.513 231 S N -0.491 115.247 115.700 0.064 0.000 2.547 231 S HA 0.126 4.600 4.470 0.006 0.000 0.235 231 S C 1.067 175.652 174.600 -0.025 0.000 0.980 231 S CA 0.186 58.400 58.200 0.024 0.000 0.941 231 S CB -0.198 63.017 63.200 0.026 0.000 0.763 231 S HN 0.282 nan 8.310 nan 0.000 0.532 232 A N 3.895 126.729 122.820 0.023 0.000 2.540 232 A HA 0.404 4.728 4.320 0.006 0.000 0.239 232 A C -1.582 175.888 177.584 -0.191 0.000 1.061 232 A CA -1.066 50.884 52.037 -0.145 0.000 0.758 232 A CB -0.316 18.799 19.000 0.192 0.000 0.991 232 A HN 0.436 nan 8.150 nan 0.000 0.502 233 P HA 0.196 nan 4.420 nan 0.000 0.272 233 P C -0.690 176.663 177.300 0.088 0.000 1.223 233 P CA -0.138 62.850 63.100 -0.187 0.000 0.784 233 P CB 0.764 32.214 31.700 -0.416 0.000 0.923 234 V N 4.467 124.443 119.914 0.104 0.000 2.320 234 V HA -0.002 4.122 4.120 0.006 0.000 0.265 234 V C 1.903 178.070 176.094 0.122 0.000 1.048 234 V CA -0.199 62.161 62.300 0.101 0.000 0.865 234 V CB 0.238 32.082 31.823 0.035 0.000 1.043 234 V HN 0.517 nan 8.190 nan 0.000 0.474 235 L N 5.500 126.790 121.223 0.111 0.000 2.013 235 L HA -0.152 4.191 4.340 0.006 0.000 0.212 235 L C 1.879 178.696 176.870 -0.088 0.000 1.073 235 L CA 2.136 56.943 54.840 -0.057 0.000 0.753 235 L CB -0.209 41.714 42.059 -0.227 0.000 0.890 235 L HN 0.599 nan 8.230 nan 0.000 0.432 236 L N -0.912 120.267 121.223 -0.074 0.000 2.551 236 L HA -0.071 4.273 4.340 0.006 0.000 0.228 236 L C 1.522 178.372 176.870 -0.033 0.000 1.153 236 L CA 0.525 55.327 54.840 -0.062 0.000 0.851 236 L CB -0.461 41.560 42.059 -0.064 0.000 0.959 236 L HN 0.391 nan 8.230 nan 0.000 0.451 237 E N -0.850 119.344 120.200 -0.010 0.000 2.476 237 E HA 0.007 4.361 4.350 0.006 0.000 0.196 237 E C 0.228 176.839 176.600 0.018 0.000 1.029 237 E CA -0.281 56.120 56.400 0.002 0.000 0.896 237 E CB 0.355 30.060 29.700 0.008 0.000 1.012 237 E HN 0.275 nan 8.360 nan 0.000 0.475 238 D N 2.005 122.420 120.400 0.026 0.000 2.458 238 D HA -0.022 4.622 4.640 0.006 0.000 0.243 238 D C -1.374 174.939 176.300 0.021 0.000 1.146 238 D CA -1.488 52.544 54.000 0.054 0.000 0.877 238 D CB 1.377 42.209 40.800 0.054 0.000 1.176 238 D HN -0.044 nan 8.370 nan 0.000 0.461 239 P HA -0.126 nan 4.420 nan 0.000 0.219 239 P C 1.622 178.927 177.300 0.007 0.000 1.150 239 P CA 0.272 63.378 63.100 0.011 0.000 0.814 239 P CB 0.345 32.052 31.700 0.010 0.000 0.787 240 L N -0.084 121.146 121.223 0.012 0.000 2.072 240 L HA -0.047 4.296 4.340 0.006 0.000 0.205 240 L C 2.446 179.313 176.870 -0.005 0.000 1.079 240 L CA 1.513 56.356 54.840 0.005 0.000 0.752 240 L CB -1.285 40.779 42.059 0.008 0.000 0.906 240 L HN -0.209 nan 8.230 nan 0.000 0.436 241 I N -0.425 120.133 120.570 -0.020 0.000 2.208 241 I HA -0.244 3.930 4.170 0.006 0.000 0.245 241 I C 2.460 178.570 176.117 -0.012 0.000 1.097 241 I CA 1.324 62.605 61.300 -0.032 0.000 1.363 241 I CB -1.204 36.756 38.000 -0.067 0.000 1.051 241 I HN 0.436 nan 8.210 nan 0.000 0.413 242 G N 0.613 109.407 108.800 -0.010 0.000 2.421 242 G HA2 -0.242 3.722 3.960 0.006 0.000 0.216 242 G HA3 -0.242 3.722 3.960 0.006 0.000 0.216 242 G C 1.878 176.776 174.900 -0.004 0.000 1.171 242 G CA 0.854 45.949 45.100 -0.009 0.000 0.775 242 G HN 0.497 nan 8.290 nan 0.000 0.543 243 A N 0.460 123.280 122.820 -0.001 0.000 1.933 243 A HA 0.109 4.433 4.320 0.006 0.000 0.218 243 A C 2.432 180.022 177.584 0.010 0.000 1.175 243 A CA 1.262 53.298 52.037 -0.001 0.000 0.628 243 A CB -0.357 18.643 19.000 -0.000 0.000 0.814 243 A HN 0.363 nan 8.150 nan 0.000 0.444 244 L N -0.981 120.264 121.223 0.037 0.000 2.109 244 L HA -0.123 4.220 4.340 0.006 0.000 0.207 244 L C 3.056 180.003 176.870 0.130 0.000 1.086 244 L CA 0.830 55.736 54.840 0.110 0.000 0.760 244 L CB -0.539 41.599 42.059 0.132 0.000 0.910 244 L HN 0.427 nan 8.230 nan 0.000 0.437 245 A N 0.374 123.227 122.820 0.054 0.000 1.933 245 A HA -0.220 4.104 4.320 0.006 0.000 0.218 245 A C 2.329 179.907 177.584 -0.011 0.000 1.175 245 A CA 1.660 53.703 52.037 0.011 0.000 0.628 245 A CB -0.301 18.686 19.000 -0.022 0.000 0.814 245 A HN 0.323 nan 8.150 nan 0.000 0.444 246 K N -0.369 120.020 120.400 -0.018 0.000 2.057 246 K HA -0.136 4.188 4.320 0.006 0.000 0.206 246 K C 2.200 178.762 176.600 -0.065 0.000 1.050 246 K CA 1.468 57.732 56.287 -0.038 0.000 0.935 246 K CB -0.155 32.326 32.500 -0.032 0.000 0.715 246 K HN 0.527 nan 8.250 nan 0.000 0.439 247 K N 0.570 120.917 120.400 -0.089 0.000 2.044 247 K HA -0.195 4.129 4.320 0.006 0.000 0.210 247 K C 1.529 177.944 176.600 -0.308 0.000 1.049 247 K CA 1.509 57.667 56.287 -0.215 0.000 0.927 247 K CB 0.006 32.339 32.500 -0.277 0.000 0.713 247 K HN 0.299 nan 8.250 nan 0.000 0.443 248 H N 0.257 119.300 119.070 -0.045 0.000 2.551 248 H HA 0.108 4.668 4.556 0.006 0.000 0.271 248 H C -0.037 175.207 175.328 -0.140 0.000 0.984 248 H CA 0.410 56.414 56.048 -0.072 0.000 1.164 248 H CB 0.481 30.199 29.762 -0.073 0.000 1.437 248 H HN 0.326 nan 8.280 nan 0.000 0.550 249 Q N 0.881 120.649 119.800 -0.054 0.000 2.451 249 Q HA -0.186 4.158 4.340 0.006 0.000 0.305 249 Q C -0.252 175.663 176.000 -0.143 0.000 1.345 249 Q CA 0.470 56.227 55.803 -0.078 0.000 0.854 249 Q CB -0.673 28.031 28.738 -0.057 0.000 1.162 249 Q HN 0.457 nan 8.270 nan 0.000 0.440 250 Q N -0.459 119.232 119.800 -0.183 0.000 3.156 250 Q HA 0.601 4.945 4.340 0.006 0.000 0.301 250 Q C 0.436 176.346 176.000 -0.150 0.000 1.026 250 Q CA -0.015 55.619 55.803 -0.281 0.000 0.827 250 Q CB 1.089 29.462 28.738 -0.608 0.000 1.490 250 Q HN 0.335 nan 8.270 nan 0.000 0.492 251 T N -3.182 111.297 114.554 -0.125 0.000 2.952 251 T HA 0.423 4.776 4.350 0.006 0.000 0.286 251 T C -2.119 172.555 174.700 -0.045 0.000 1.024 251 T CA -1.903 60.160 62.100 -0.062 0.000 1.029 251 T CB 1.548 70.392 68.868 -0.040 0.000 1.094 251 T HN 0.077 nan 8.240 nan 0.000 0.515 252 P HA -0.060 nan 4.420 nan 0.000 0.216 252 P C 1.691 178.980 177.300 -0.017 0.000 1.153 252 P CA 1.636 64.721 63.100 -0.026 0.000 0.858 252 P CB -0.269 31.412 31.700 -0.031 0.000 0.789 253 A N -0.679 122.133 122.820 -0.013 0.000 1.883 253 A HA -0.195 4.129 4.320 0.006 0.000 0.217 253 A C 2.210 179.813 177.584 0.032 0.000 1.186 253 A CA 1.602 53.639 52.037 0.001 0.000 0.624 253 A CB -1.694 17.310 19.000 0.005 0.000 0.822 253 A HN 0.128 nan 8.150 nan 0.000 0.444 254 L N -0.329 120.918 121.223 0.041 0.000 2.093 254 L HA -0.154 4.190 4.340 0.006 0.000 0.208 254 L C 2.346 179.342 176.870 0.210 0.000 1.085 254 L CA 0.561 55.470 54.840 0.115 0.000 0.755 254 L CB -0.394 41.705 42.059 0.066 0.000 0.904 254 L HN 0.330 nan 8.230 nan 0.000 0.435 255 I N 0.169 120.818 120.570 0.131 0.000 2.226 255 I HA -0.244 3.929 4.170 0.006 0.000 0.245 255 I C 2.807 178.987 176.117 0.104 0.000 1.100 255 I CA 1.613 63.005 61.300 0.153 0.000 1.374 255 I CB -1.461 36.580 38.000 0.068 0.000 1.057 255 I HN 0.183 nan 8.210 nan 0.000 0.413 256 A N 0.885 123.737 122.820 0.052 0.000 1.930 256 A HA -0.122 4.201 4.320 0.006 0.000 0.217 256 A C 2.388 180.031 177.584 0.098 0.000 1.175 256 A CA 1.182 53.250 52.037 0.052 0.000 0.627 256 A CB -0.721 18.279 19.000 0.001 0.000 0.815 256 A HN 0.402 nan 8.150 nan 0.000 0.443 257 L N -1.489 119.773 121.223 0.064 0.000 2.109 257 L HA -0.085 4.259 4.340 0.006 0.000 0.207 257 L C 2.705 179.556 176.870 -0.031 0.000 1.086 257 L CA 1.391 56.244 54.840 0.021 0.000 0.760 257 L CB -0.373 41.682 42.059 -0.006 0.000 0.910 257 L HN 0.325 nan 8.230 nan 0.000 0.437 258 R N -0.272 120.213 120.500 -0.025 0.000 2.092 258 R HA -0.221 4.123 4.340 0.006 0.000 0.231 258 R C 2.297 178.549 176.300 -0.080 0.000 1.119 258 R CA 1.370 57.373 56.100 -0.161 0.000 0.970 258 R CB -0.812 29.295 30.300 -0.322 0.000 0.864 258 R HN 0.279 nan 8.270 nan 0.000 0.440 259 Y N 1.164 121.405 120.300 -0.100 0.000 2.102 259 Y HA -0.327 4.227 4.550 0.006 0.000 0.280 259 Y C 1.862 177.716 175.900 -0.076 0.000 1.178 259 Y CA 2.210 60.264 58.100 -0.076 0.000 1.146 259 Y CB -0.203 38.231 38.460 -0.042 0.000 0.968 259 Y HN 0.156 nan 8.280 nan 0.000 0.504 260 Q N 0.138 119.879 119.800 -0.098 0.000 2.084 260 Q HA -0.159 4.185 4.340 0.006 0.000 0.202 260 Q C 2.540 178.432 176.000 -0.181 0.000 0.978 260 Q CA 1.751 57.441 55.803 -0.189 0.000 0.844 260 Q CB -0.724 27.976 28.738 -0.063 0.000 0.898 260 Q HN 0.561 nan 8.270 nan 0.000 0.426 261 L N 0.705 121.835 121.223 -0.155 0.000 2.083 261 L HA -0.205 4.139 4.340 0.006 0.000 0.209 261 L C 2.222 179.004 176.870 -0.147 0.000 1.083 261 L CA 1.201 55.952 54.840 -0.148 0.000 0.752 261 L CB -0.369 41.568 42.059 -0.205 0.000 0.899 261 L HN 0.288 nan 8.230 nan 0.000 0.433 262 Q N -0.305 119.388 119.800 -0.178 0.000 2.482 262 Q HA -0.060 4.284 4.340 0.006 0.000 0.209 262 Q C 1.393 177.291 176.000 -0.171 0.000 0.961 262 Q CA 0.386 56.094 55.803 -0.158 0.000 0.945 262 Q CB 0.197 28.845 28.738 -0.150 0.000 1.012 262 Q HN 0.465 nan 8.270 nan 0.000 0.515 263 R N -0.895 119.475 120.500 -0.216 0.000 2.432 263 R HA 0.151 4.495 4.340 0.006 0.000 0.260 263 R C 0.772 176.989 176.300 -0.138 0.000 0.935 263 R CA 0.428 56.403 56.100 -0.209 0.000 1.080 263 R CB 0.854 30.954 30.300 -0.333 0.000 1.155 263 R HN 0.251 nan 8.270 nan 0.000 0.531 264 G N 1.528 110.264 108.800 -0.107 0.000 2.136 264 G HA2 -0.270 3.694 3.960 0.006 0.000 0.242 264 G HA3 -0.270 3.694 3.960 0.006 0.000 0.242 264 G C 0.129 174.994 174.900 -0.059 0.000 0.989 264 G CA -0.190 44.869 45.100 -0.068 0.000 0.682 264 G HN 0.236 nan 8.290 nan 0.000 0.522 265 I N 0.714 121.240 120.570 -0.074 0.000 2.396 265 I HA 0.368 4.542 4.170 0.006 0.000 0.292 265 I C 0.803 176.908 176.117 -0.020 0.000 0.999 265 I CA -1.012 60.256 61.300 -0.052 0.000 1.310 265 I CB 1.726 39.678 38.000 -0.080 0.000 1.404 265 I HN -0.129 nan 8.210 nan 0.000 0.496 266 V N 7.190 127.114 119.914 0.016 0.000 2.432 266 V HA 0.173 4.297 4.120 0.006 0.000 0.271 266 V C 0.029 176.162 176.094 0.065 0.000 1.046 266 V CA -0.312 62.023 62.300 0.059 0.000 0.945 266 V CB 1.470 33.349 31.823 0.093 0.000 0.992 266 V HN 0.449 nan 8.190 nan 0.000 0.471 267 V N 7.493 127.439 119.914 0.053 0.000 2.495 267 V HA 0.552 4.676 4.120 0.006 0.000 0.298 267 V C -0.243 175.879 176.094 0.047 0.000 1.031 267 V CA -0.511 61.814 62.300 0.042 0.000 0.871 267 V CB 1.776 33.606 31.823 0.010 0.000 0.988 267 V HN 0.739 nan 8.190 nan 0.000 0.432 268 L N 5.792 127.048 121.223 0.055 0.000 2.379 268 L HA 0.858 5.202 4.340 0.006 0.000 0.269 268 L C 0.137 177.042 176.870 0.059 0.000 1.084 268 L CA -0.437 54.425 54.840 0.036 0.000 0.802 268 L CB 1.622 43.710 42.059 0.049 0.000 1.175 268 L HN 0.758 nan 8.230 nan 0.000 0.448 269 A N 2.679 125.533 122.820 0.057 0.000 2.442 269 A HA 0.448 4.772 4.320 0.006 0.000 0.284 269 A C -1.010 176.508 177.584 -0.110 0.000 1.058 269 A CA -0.660 51.401 52.037 0.039 0.000 0.738 269 A CB 1.400 20.494 19.000 0.157 0.000 1.242 269 A HN 0.527 nan 8.150 nan 0.000 0.421 270 K N 1.619 121.898 120.400 -0.201 0.000 2.183 270 K HA 0.639 4.963 4.320 0.006 0.000 0.274 270 K C -0.963 175.499 176.600 -0.230 0.000 1.009 270 K CA 0.059 56.116 56.287 -0.383 0.000 0.888 270 K CB 1.339 33.622 32.500 -0.363 0.000 1.078 270 K HN 0.698 nan 8.250 nan 0.000 0.459 271 S N 4.303 119.946 115.700 -0.094 0.000 2.572 271 S HA 0.508 4.982 4.470 0.006 0.000 0.274 271 S C -0.800 174.049 174.600 0.414 0.000 1.150 271 S CA -0.620 57.624 58.200 0.075 0.000 0.944 271 S CB 0.359 63.638 63.200 0.132 0.000 1.071 271 S HN 0.404 nan 8.310 nan 0.000 0.479 272 F N 2.294 122.305 119.950 0.101 0.000 2.668 272 F HA 0.338 4.869 4.527 0.006 0.000 0.297 272 F C 1.006 176.849 175.800 0.071 0.000 1.124 272 F CA -0.461 57.603 58.000 0.106 0.000 1.353 272 F CB -0.088 38.952 39.000 0.067 0.000 0.992 272 F HN 0.361 nan 8.300 nan 0.000 0.524 273 T N -0.150 114.545 114.554 0.235 0.000 2.791 273 T HA 0.122 4.476 4.350 0.006 0.000 0.288 273 T C 1.232 176.002 174.700 0.118 0.000 0.999 273 T CA -0.452 61.731 62.100 0.139 0.000 0.952 273 T CB 2.224 71.152 68.868 0.099 0.000 0.938 273 T HN 0.283 nan 8.240 nan 0.000 0.444 274 E N 3.454 123.705 120.200 0.085 0.000 2.070 274 E HA -0.223 4.131 4.350 0.006 0.000 0.197 274 E C 1.581 178.224 176.600 0.073 0.000 1.004 274 E CA 1.616 58.056 56.400 0.066 0.000 0.805 274 E CB 0.128 29.853 29.700 0.042 0.000 0.744 274 E HN 0.516 nan 8.360 nan 0.000 0.451 275 K N -0.138 120.300 120.400 0.064 0.000 2.097 275 K HA -0.133 4.191 4.320 0.006 0.000 0.206 275 K C 2.372 179.018 176.600 0.076 0.000 1.049 275 K CA 1.380 57.703 56.287 0.061 0.000 0.933 275 K CB -0.092 32.435 32.500 0.045 0.000 0.717 275 K HN 0.093 nan 8.250 nan 0.000 0.442 276 R N 0.553 121.104 120.500 0.085 0.000 2.115 276 R HA 0.024 4.367 4.340 0.006 0.000 0.226 276 R C 2.301 178.689 176.300 0.148 0.000 1.100 276 R CA 0.841 56.999 56.100 0.097 0.000 0.980 276 R CB -0.243 30.106 30.300 0.081 0.000 0.875 276 R HN 0.157 nan 8.270 nan 0.000 0.445 277 I N 1.188 121.858 120.570 0.167 0.000 2.127 277 I HA -0.321 3.853 4.170 0.006 0.000 0.241 277 I C 2.071 178.362 176.117 0.290 0.000 1.075 277 I CA 1.571 63.004 61.300 0.221 0.000 1.334 277 I CB -0.231 37.835 38.000 0.110 0.000 1.040 277 I HN 0.106 nan 8.210 nan 0.000 0.405 278 K N 0.375 120.887 120.400 0.186 0.000 2.097 278 K HA -0.246 4.078 4.320 0.006 0.000 0.206 278 K C 2.075 178.759 176.600 0.139 0.000 1.049 278 K CA 1.574 57.955 56.287 0.156 0.000 0.933 278 K CB -0.205 32.353 32.500 0.097 0.000 0.717 278 K HN 0.361 nan 8.250 nan 0.000 0.442 279 E N 1.057 121.331 120.200 0.124 0.000 2.077 279 E HA -0.200 4.154 4.350 0.006 0.000 0.193 279 E C 1.605 178.276 176.600 0.118 0.000 0.989 279 E CA 1.134 57.592 56.400 0.095 0.000 0.800 279 E CB 0.117 29.861 29.700 0.074 0.000 0.746 279 E HN 0.217 nan 8.360 nan 0.000 0.452 280 N N 0.866 119.674 118.700 0.180 0.000 2.166 280 N HA -0.164 4.580 4.740 0.006 0.000 0.186 280 N C 1.863 177.450 175.510 0.129 0.000 1.019 280 N CA 0.899 54.065 53.050 0.193 0.000 0.856 280 N CB -0.291 38.386 38.487 0.318 0.000 0.993 280 N HN 0.302 nan 8.380 nan 0.000 0.426 281 I N 1.226 121.866 120.570 0.117 0.000 3.176 281 I HA -0.160 4.014 4.170 0.006 0.000 0.275 281 I C 1.222 177.385 176.117 0.075 0.000 1.298 281 I CA 0.619 61.898 61.300 -0.034 0.000 1.445 281 I CB 0.015 37.858 38.000 -0.262 0.000 1.075 281 I HN 0.122 nan 8.210 nan 0.000 0.482 282 Q N -0.476 119.372 119.800 0.080 0.000 2.515 282 Q HA -0.108 4.236 4.340 0.006 0.000 0.212 282 Q C 2.139 178.213 176.000 0.122 0.000 0.970 282 Q CA 0.444 56.310 55.803 0.104 0.000 0.941 282 Q CB 0.083 28.873 28.738 0.087 0.000 0.998 282 Q HN 0.467 nan 8.270 nan 0.000 0.518 283 V N 0.022 119.937 119.914 0.001 0.000 2.568 283 V HA -0.243 3.881 4.120 0.006 0.000 0.253 283 V C 1.212 177.131 176.094 -0.292 0.000 1.072 283 V CA 1.638 63.861 62.300 -0.128 0.000 1.084 283 V CB -0.344 31.282 31.823 -0.329 0.000 0.676 283 V HN 0.332 nan 8.190 nan 0.000 0.469 284 F N 0.295 120.220 119.950 -0.041 0.000 2.748 284 F HA 0.106 4.637 4.527 0.006 0.000 0.299 284 F C 2.113 177.891 175.800 -0.036 0.000 1.154 284 F CA 0.819 58.771 58.000 -0.080 0.000 1.446 284 F CB -0.157 38.778 39.000 -0.109 0.000 1.112 284 F HN 0.280 nan 8.300 nan 0.000 0.584 285 E N -0.482 119.830 120.200 0.186 0.000 2.476 285 E HA 0.118 4.472 4.350 0.006 0.000 0.196 285 E C -0.385 176.364 176.600 0.249 0.000 1.029 285 E CA -0.060 56.451 56.400 0.184 0.000 0.896 285 E CB 0.259 30.058 29.700 0.166 0.000 1.012 285 E HN 0.338 nan 8.360 nan 0.000 0.475 286 F N -1.316 118.636 119.950 0.002 0.000 2.741 286 F HA 0.504 5.034 4.527 0.006 0.000 0.313 286 F C -1.765 174.011 175.800 -0.041 0.000 1.153 286 F CA -1.221 56.773 58.000 -0.011 0.000 0.931 286 F CB 1.042 40.033 39.000 -0.015 0.000 1.335 286 F HN -0.358 nan 8.300 nan 0.000 0.460 287 Q N 1.540 121.199 119.800 -0.236 0.000 2.423 287 Q HA 0.684 5.028 4.340 0.006 0.000 0.278 287 Q C -1.664 174.192 176.000 -0.241 0.000 1.097 287 Q CA -1.102 54.491 55.803 -0.350 0.000 0.809 287 Q CB 3.374 32.024 28.738 -0.147 0.000 1.391 287 Q HN 0.707 nan 8.270 nan 0.000 0.428 288 L N 3.148 124.206 121.223 -0.275 0.000 2.289 288 L HA 0.510 4.854 4.340 0.006 0.000 0.285 288 L C -2.024 174.818 176.870 -0.047 0.000 1.049 288 L CA -1.900 52.829 54.840 -0.185 0.000 0.804 288 L CB 0.953 42.927 42.059 -0.142 0.000 1.195 288 L HN 0.378 nan 8.230 nan 0.000 0.428 289 P HA 0.055 nan 4.420 nan 0.000 0.272 289 P C 0.503 177.831 177.300 0.046 0.000 1.230 289 P CA -0.415 62.719 63.100 0.057 0.000 0.788 289 P CB 1.110 32.873 31.700 0.104 0.000 0.949 290 S N 1.143 116.863 115.700 0.034 0.000 2.387 290 S HA -0.231 4.243 4.470 0.006 0.000 0.230 290 S C 1.588 176.215 174.600 0.046 0.000 1.035 290 S CA 1.407 59.626 58.200 0.031 0.000 1.014 290 S CB -1.046 62.166 63.200 0.020 0.000 0.836 290 S HN 0.652 nan 8.310 nan 0.000 0.466 291 E N 2.083 122.314 120.200 0.051 0.000 2.110 291 E HA -0.207 4.147 4.350 0.006 0.000 0.193 291 E C 1.051 177.690 176.600 0.066 0.000 0.988 291 E CA 1.516 57.948 56.400 0.053 0.000 0.804 291 E CB -0.729 29.000 29.700 0.048 0.000 0.745 291 E HN 0.516 nan 8.360 nan 0.000 0.458 292 D N 0.507 120.959 120.400 0.087 0.000 2.194 292 D HA -0.031 4.613 4.640 0.006 0.000 0.204 292 D C 2.058 178.412 176.300 0.090 0.000 0.964 292 D CA 0.770 54.831 54.000 0.101 0.000 0.846 292 D CB -0.142 40.758 40.800 0.166 0.000 0.962 292 D HN 0.122 nan 8.370 nan 0.000 0.490 293 M N 0.760 120.422 119.600 0.103 0.000 2.108 293 M HA -0.138 4.346 4.480 0.006 0.000 0.261 293 M C 1.833 178.226 176.300 0.154 0.000 1.066 293 M CA 1.215 56.615 55.300 0.166 0.000 1.107 293 M CB -0.654 32.019 32.600 0.121 0.000 1.356 293 M HN -0.038 nan 8.290 nan 0.000 0.406 294 K N -0.049 120.406 120.400 0.093 0.000 2.057 294 K HA -0.032 4.292 4.320 0.006 0.000 0.206 294 K C 2.185 178.818 176.600 0.055 0.000 1.050 294 K CA 0.964 57.295 56.287 0.072 0.000 0.935 294 K CB -0.925 31.605 32.500 0.050 0.000 0.715 294 K HN 0.242 nan 8.250 nan 0.000 0.439 295 V N 2.008 121.948 119.914 0.044 0.000 2.343 295 V HA -0.221 3.903 4.120 0.006 0.000 0.247 295 V C 2.339 178.426 176.094 -0.011 0.000 1.051 295 V CA 1.487 63.800 62.300 0.022 0.000 1.036 295 V CB -0.420 31.419 31.823 0.027 0.000 0.654 295 V HN 0.202 nan 8.190 nan 0.000 0.451 296 I N 0.030 120.571 120.570 -0.049 0.000 2.361 296 I HA -0.213 3.961 4.170 0.006 0.000 0.251 296 I C 2.146 178.153 176.117 -0.182 0.000 1.133 296 I CA 1.343 62.517 61.300 -0.210 0.000 1.413 296 I CB -0.502 37.210 38.000 -0.480 0.000 1.073 296 I HN 0.303 nan 8.210 nan 0.000 0.424 297 D N 0.486 120.883 120.400 -0.006 0.000 2.221 297 D HA -0.156 4.488 4.640 0.006 0.000 0.204 297 D C 2.322 178.646 176.300 0.041 0.000 0.982 297 D CA 1.640 55.688 54.000 0.079 0.000 0.857 297 D CB -0.164 40.706 40.800 0.116 0.000 0.934 297 D HN 0.368 nan 8.370 nan 0.000 0.475 298 S N -0.262 115.451 115.700 0.022 0.000 2.515 298 S HA -0.030 4.444 4.470 0.006 0.000 0.231 298 S C 1.898 176.522 174.600 0.041 0.000 0.987 298 S CA 0.191 58.408 58.200 0.029 0.000 0.936 298 S CB -0.381 62.833 63.200 0.022 0.000 0.766 298 S HN 0.253 nan 8.310 nan 0.000 0.528 299 L N 0.968 122.217 121.223 0.044 0.000 2.552 299 L HA 0.173 4.517 4.340 0.006 0.000 0.227 299 L C 0.950 177.932 176.870 0.187 0.000 1.146 299 L CA -0.155 54.757 54.840 0.120 0.000 0.858 299 L CB -0.777 41.343 42.059 0.101 0.000 0.969 299 L HN 0.285 nan 8.230 nan 0.000 0.451 300 N N 1.739 120.515 118.700 0.128 0.000 2.412 300 N HA -0.096 4.648 4.740 0.006 0.000 0.258 300 N C 0.891 176.471 175.510 0.117 0.000 1.236 300 N CA 0.504 53.637 53.050 0.139 0.000 0.882 300 N CB 0.423 38.963 38.487 0.088 0.000 1.066 300 N HN 0.226 nan 8.380 nan 0.000 0.465 301 R N 2.130 122.711 120.500 0.136 0.000 2.527 301 R HA 0.202 4.546 4.340 0.006 0.000 0.402 301 R C -0.149 176.205 176.300 0.090 0.000 0.933 301 R CA -0.484 55.665 56.100 0.082 0.000 1.171 301 R CB -0.769 29.542 30.300 0.018 0.000 1.612 301 R HN 0.594 nan 8.270 nan 0.000 0.546 302 N N 0.937 119.689 118.700 0.086 0.000 2.707 302 N HA -0.233 4.511 4.740 0.006 0.000 0.253 302 N C -1.390 174.140 175.510 0.034 0.000 0.998 302 N CA 0.480 53.554 53.050 0.039 0.000 0.751 302 N CB -0.577 37.914 38.487 0.007 0.000 0.920 302 N HN 0.344 nan 8.380 nan 0.000 0.539 303 F N 1.314 121.258 119.950 -0.009 0.000 2.405 303 F HA 0.358 4.889 4.527 0.006 0.000 0.355 303 F C 0.542 176.304 175.800 -0.063 0.000 1.121 303 F CA -0.584 57.373 58.000 -0.072 0.000 1.112 303 F CB 0.606 39.509 39.000 -0.162 0.000 1.126 303 F HN -0.066 nan 8.300 nan 0.000 0.481 304 R N 6.026 126.021 120.500 -0.843 0.000 2.255 304 R HA 0.175 4.519 4.340 0.006 0.000 0.326 304 R C -0.083 175.865 176.300 -0.586 0.000 0.986 304 R CA -0.508 55.282 56.100 -0.517 0.000 0.847 304 R CB 0.894 30.952 30.300 -0.404 0.000 1.111 304 R HN 0.769 nan 8.270 nan 0.000 0.452 305 Y N 0.965 121.297 120.300 0.054 0.000 2.314 305 Y HA -0.052 4.502 4.550 0.006 0.000 0.293 305 Y C 1.109 177.122 175.900 0.190 0.000 1.129 305 Y CA 0.558 58.783 58.100 0.209 0.000 1.201 305 Y CB 0.609 39.251 38.460 0.302 0.000 0.999 305 Y HN 0.178 nan 8.280 nan 0.000 0.541 306 V N 1.455 121.560 119.914 0.318 0.000 2.275 306 V HA 0.111 4.235 4.120 0.006 0.000 0.272 306 V C 0.704 176.947 176.094 0.249 0.000 1.028 306 V CA 0.196 62.704 62.300 0.346 0.000 0.810 306 V CB 0.627 32.759 31.823 0.515 0.000 1.043 306 V HN 0.408 nan 8.190 nan 0.000 0.453 307 T N 0.633 115.343 114.554 0.261 0.000 3.022 307 T HA 0.300 4.654 4.350 0.006 0.000 0.250 307 T C 1.136 176.102 174.700 0.444 0.000 1.060 307 T CA 0.459 62.749 62.100 0.317 0.000 1.013 307 T CB 0.258 69.243 68.868 0.196 0.000 0.982 307 T HN 1.535 nan 8.240 nan 0.000 0.508 308 A N 1.714 124.727 122.820 0.323 0.000 2.667 308 A HA -0.201 4.123 4.320 0.006 0.000 0.298 308 A C 0.875 178.399 177.584 -0.101 0.000 1.483 308 A CA 0.928 53.003 52.037 0.063 0.000 0.738 308 A CB -2.544 16.358 19.000 -0.164 0.000 1.067 308 A HN 0.511 nan 8.150 nan 0.000 0.451 309 D N -0.520 119.909 120.400 0.048 0.000 2.221 309 D HA -0.122 4.521 4.640 0.006 0.000 0.204 309 D C 1.448 177.712 176.300 -0.060 0.000 0.982 309 D CA 2.005 56.005 54.000 0.000 0.000 0.857 309 D CB -0.366 40.496 40.800 0.103 0.000 0.934 309 D HN 1.032 nan 8.370 nan 0.000 0.475 310 F N -0.167 119.765 119.950 -0.030 0.000 2.250 310 F HA 0.007 4.537 4.527 0.004 0.000 0.301 310 F C 1.839 177.689 175.800 0.083 0.000 1.077 310 F CA 0.871 58.871 58.000 0.001 0.000 1.348 310 F CB -0.658 38.307 39.000 -0.058 0.000 1.040 310 F HN -0.062 nan 8.300 nan 0.000 0.509 311 A N 0.471 122.758 122.820 -0.888 0.000 2.308 311 A HA 0.355 4.679 4.320 0.006 0.000 0.217 311 A C 0.771 178.120 177.584 -0.390 0.000 1.216 311 A CA -0.424 51.204 52.037 -0.682 0.000 0.864 311 A CB -1.004 17.351 19.000 -1.076 0.000 0.902 311 A HN 0.354 nan 8.150 nan 0.000 0.499 312 I N 0.239 120.576 120.570 -0.388 0.000 2.618 312 I HA 0.295 4.469 4.170 0.006 0.000 0.284 312 I C 1.532 177.550 176.117 -0.166 0.000 1.146 312 I CA 1.550 62.546 61.300 -0.507 0.000 1.425 312 I CB 0.635 38.400 38.000 -0.392 0.000 1.383 312 I HN 0.438 nan 8.210 nan 0.000 0.562 313 G N 3.742 112.437 108.800 -0.175 0.000 2.175 313 G HA2 -0.245 3.719 3.960 0.006 0.000 0.244 313 G HA3 -0.245 3.719 3.960 0.006 0.000 0.244 313 G C 0.331 175.189 174.900 -0.069 0.000 0.982 313 G CA -0.389 44.715 45.100 0.007 0.000 0.641 313 G HN 0.705 nan 8.290 nan 0.000 0.527 314 H N 1.865 120.585 119.070 -0.584 0.000 2.610 314 H HA 0.369 4.929 4.556 0.006 0.000 0.336 314 H C -1.164 173.910 175.328 -0.423 0.000 1.087 314 H CA -0.985 54.495 56.048 -0.947 0.000 1.405 314 H CB 1.789 30.782 29.762 -1.283 0.000 1.460 314 H HN 0.040 nan 8.280 nan 0.000 0.538 315 P HA -0.093 nan 4.420 nan 0.000 0.221 315 P C 0.362 177.654 177.300 -0.012 0.000 1.145 315 P CA 0.984 64.025 63.100 -0.099 0.000 0.795 315 P CB 0.458 32.073 31.700 -0.141 0.000 0.775 316 N N -1.870 116.913 118.700 0.138 0.000 2.251 316 N HA 0.007 4.751 4.740 0.006 0.000 0.217 316 N C -0.042 175.295 175.510 -0.288 0.000 1.124 316 N CA -0.381 52.598 53.050 -0.118 0.000 0.843 316 N CB -0.599 37.779 38.487 -0.181 0.000 1.024 316 N HN 0.195 nan 8.380 nan 0.000 0.501 317 Y N 3.920 124.014 120.300 -0.344 0.000 2.805 317 Y HA 0.015 4.570 4.550 0.008 0.000 0.331 317 Y C -1.194 174.455 175.900 -0.418 0.000 1.241 317 Y CA -1.008 56.831 58.100 -0.434 0.000 1.546 317 Y CB 0.891 39.149 38.460 -0.337 0.000 1.248 317 Y HN 0.112 nan 8.280 nan 0.000 0.559 318 P HA -0.014 nan 4.420 nan 0.000 0.239 318 P C 0.259 177.178 177.300 -0.636 0.000 1.188 318 P CA 0.816 63.398 63.100 -0.863 0.000 0.794 318 P CB 0.311 31.450 31.700 -0.936 0.000 0.937 319 F N -0.085 119.436 119.950 -0.714 0.000 2.641 319 F HA 0.257 4.788 4.527 0.006 0.000 0.302 319 F C 2.056 177.827 175.800 -0.049 0.000 1.098 319 F CA -0.293 57.522 58.000 -0.308 0.000 1.318 319 F CB -0.815 38.024 39.000 -0.268 0.000 1.035 319 F HN -0.161 nan 8.300 nan 0.000 0.551 320 S N -1.092 114.695 115.700 0.146 0.000 2.371 320 S HA -0.080 4.393 4.470 0.006 0.000 0.224 320 S C 0.461 175.092 174.600 0.052 0.000 1.029 320 S CA 0.544 58.827 58.200 0.139 0.000 0.978 320 S CB -0.205 63.067 63.200 0.120 0.000 0.833 320 S HN 0.185 nan 8.310 nan 0.000 0.466 321 D N 1.424 121.822 120.400 -0.003 0.000 2.423 321 D HA 0.053 4.697 4.640 0.006 0.000 0.238 321 D C 1.168 177.464 176.300 -0.007 0.000 1.142 321 D CA 0.015 53.985 54.000 -0.050 0.000 0.884 321 D CB 0.379 41.100 40.800 -0.132 0.000 1.199 321 D HN 0.276 nan 8.370 nan 0.000 0.438 322 E N 1.144 121.341 120.200 -0.004 0.000 2.097 322 E HA -0.212 4.142 4.350 0.006 0.000 0.196 322 E C -0.214 176.503 176.600 0.195 0.000 1.000 322 E CA 1.345 57.800 56.400 0.090 0.000 0.804 322 E CB 0.172 29.949 29.700 0.128 0.000 0.740 322 E HN 0.595 nan 8.360 nan 0.000 0.454 323 Y N 0.000 120.278 120.300 -0.037 0.000 2.660 323 Y HA 0.000 4.554 4.550 0.006 0.000 0.201 323 Y CA 0.000 58.077 58.100 -0.038 0.000 1.940 323 Y CB 0.000 38.438 38.460 -0.038 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758