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 3ih1_1_B DATA FIRST_RESID 8 DATA SEQUENCE QSTQEELANR FRALVEANEI LQIPGAHDAX AALVARNTGF LALYLSGAAY DATA SEQUENCE TASKGLPDLG IVTSTEVAER ARDLVRATDL PVLVDIDTGF GGVLNVARTA DATA SEQUENCE VEXVEAKVAA VQIEDQQLPK KCGHLNGKKL VTTEELVQKI KAIKEVAPSL DATA SEQUENCE YIVARTDARG VEGLDEAIER ANAYVKAGAD AIFPEALQSE EEFRLFNSKV DATA SEQUENCE NAPLLANXTE FGKTPYYSAE EFANXGFQXV IYPVTSLRVA AKAYENVFTL DATA SEQUENCE IKETGSQKDA LSNXQTRSEL YETISYHDFE ELDTGIAKT 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 8 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 8 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 9 S N 1.371 117.073 115.700 0.004 0.000 2.593 9 S HA 0.378 4.848 4.470 -0.000 0.000 0.269 9 S C 0.615 175.219 174.600 0.007 0.000 1.334 9 S CA -0.255 57.950 58.200 0.008 0.000 1.015 9 S CB 0.723 63.931 63.200 0.014 0.000 0.912 9 S HN 0.570 nan 8.310 nan 0.000 0.541 10 T N 0.300 114.860 114.554 0.010 0.000 2.882 10 T HA 0.184 4.534 4.350 -0.000 0.000 0.287 10 T C 1.100 175.808 174.700 0.012 0.000 1.014 10 T CA -0.669 61.436 62.100 0.009 0.000 1.049 10 T CB 0.749 69.623 68.868 0.011 0.000 1.001 10 T HN 0.512 nan 8.240 nan 0.000 0.525 11 Q N 0.577 120.383 119.800 0.010 0.000 2.135 11 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 11 Q C 1.905 177.919 176.000 0.022 0.000 0.981 11 Q CA 2.041 57.850 55.803 0.010 0.000 0.856 11 Q CB -0.301 28.440 28.738 0.006 0.000 0.902 11 Q HN 0.981 nan 8.270 nan 0.000 0.425 12 E N -0.122 120.093 120.200 0.026 0.000 2.150 12 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 12 E C 1.666 178.292 176.600 0.042 0.000 0.985 12 E CA 0.835 57.257 56.400 0.037 0.000 0.814 12 E CB 0.136 29.855 29.700 0.031 0.000 0.752 12 E HN 0.448 nan 8.360 nan 0.000 0.466 13 E N 0.229 120.449 120.200 0.034 0.000 2.047 13 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 13 E C 2.208 178.836 176.600 0.045 0.000 0.987 13 E CA 0.950 57.371 56.400 0.035 0.000 0.799 13 E CB 0.021 29.736 29.700 0.026 0.000 0.752 13 E HN 0.276 nan 8.360 nan 0.000 0.449 14 L N 0.314 121.561 121.223 0.040 0.000 2.141 14 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 14 L C 2.465 179.378 176.870 0.072 0.000 1.094 14 L CA 0.871 55.739 54.840 0.047 0.000 0.763 14 L CB -0.352 41.719 42.059 0.020 0.000 0.908 14 L HN 0.147 nan 8.230 nan 0.000 0.437 15 A N 0.391 123.253 122.820 0.071 0.000 1.897 15 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 15 A C 1.984 179.655 177.584 0.145 0.000 1.181 15 A CA 1.723 53.829 52.037 0.114 0.000 0.620 15 A CB -0.678 18.391 19.000 0.114 0.000 0.821 15 A HN 0.494 nan 8.150 nan 0.000 0.443 16 N N -1.183 117.580 118.700 0.105 0.000 2.396 16 N HA -0.083 4.657 4.740 -0.000 0.000 0.180 16 N C 1.953 177.504 175.510 0.068 0.000 1.028 16 N CA 0.605 53.709 53.050 0.091 0.000 0.893 16 N CB -0.058 38.469 38.487 0.067 0.000 0.967 16 N HN 0.440 nan 8.380 nan 0.000 0.440 17 R N 0.239 120.783 120.500 0.073 0.000 2.080 17 R HA -0.022 4.318 4.340 -0.000 0.000 0.222 17 R C 1.819 178.144 176.300 0.043 0.000 1.107 17 R CA 0.626 56.758 56.100 0.053 0.000 0.980 17 R CB -0.237 30.099 30.300 0.060 0.000 0.879 17 R HN 0.151 nan 8.270 nan 0.000 0.439 18 F N 2.229 122.130 119.950 -0.082 0.000 2.126 18 F HA -0.242 4.285 4.527 0.000 0.000 0.299 18 F C 2.530 178.171 175.800 -0.266 0.000 1.096 18 F CA 2.150 60.052 58.000 -0.163 0.000 1.255 18 F CB -0.180 38.705 39.000 -0.193 0.000 0.997 18 F HN -0.023 nan 8.300 nan 0.000 0.479 19 R N 0.492 120.892 120.500 -0.166 0.000 2.092 19 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 19 R C 2.198 178.418 176.300 -0.134 0.000 1.119 19 R CA 1.443 57.428 56.100 -0.192 0.000 0.970 19 R CB -0.758 29.608 30.300 0.109 0.000 0.864 19 R HN 0.251 nan 8.270 nan 0.000 0.440 20 A N 1.260 124.030 122.820 -0.082 0.000 1.929 20 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 20 A C 2.218 179.737 177.584 -0.109 0.000 1.176 20 A CA 1.049 53.049 52.037 -0.062 0.000 0.628 20 A CB -0.449 18.536 19.000 -0.026 0.000 0.816 20 A HN 0.357 nan 8.150 nan 0.000 0.444 21 L N -0.540 120.582 121.223 -0.170 0.000 2.083 21 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 21 L C 2.516 179.234 176.870 -0.253 0.000 1.083 21 L CA 0.994 55.716 54.840 -0.198 0.000 0.752 21 L CB -0.563 41.355 42.059 -0.235 0.000 0.899 21 L HN 0.247 nan 8.230 nan 0.000 0.433 22 V N -0.423 119.265 119.914 -0.378 0.000 2.261 22 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 22 V C 2.437 178.448 176.094 -0.138 0.000 1.047 22 V CA 1.641 63.755 62.300 -0.310 0.000 1.015 22 V CB -0.461 31.140 31.823 -0.371 0.000 0.642 22 V HN 0.428 nan 8.190 nan 0.000 0.446 23 E N 0.676 120.820 120.200 -0.094 0.000 2.268 23 E HA 0.014 4.364 4.350 -0.000 0.000 0.195 23 E C 1.198 177.776 176.600 -0.038 0.000 0.995 23 E CA 0.731 57.108 56.400 -0.038 0.000 0.836 23 E CB -0.616 29.078 29.700 -0.010 0.000 0.763 23 E HN 0.602 nan 8.360 nan 0.000 0.491 24 A N 1.397 124.183 122.820 -0.056 0.000 2.521 24 A HA -0.062 4.258 4.320 -0.000 0.000 0.237 24 A C 1.066 178.633 177.584 -0.028 0.000 1.087 24 A CA 0.390 52.402 52.037 -0.041 0.000 0.777 24 A CB -0.075 18.895 19.000 -0.050 0.000 1.035 24 A HN 0.210 nan 8.150 nan 0.000 0.510 25 N N -0.473 118.217 118.700 -0.017 0.000 2.207 25 N HA -0.056 4.684 4.740 -0.000 0.000 0.182 25 N C 0.640 176.148 175.510 -0.003 0.000 1.020 25 N CA 0.708 53.753 53.050 -0.008 0.000 0.858 25 N CB 0.076 38.560 38.487 -0.004 0.000 0.991 25 N HN 0.806 nan 8.380 nan 0.000 0.427 26 E N 1.953 122.150 120.200 -0.006 0.000 2.290 26 E HA 0.031 4.381 4.350 -0.000 0.000 0.277 26 E C -0.312 176.289 176.600 0.001 0.000 1.035 26 E CA -0.263 56.139 56.400 0.003 0.000 0.873 26 E CB 0.731 30.431 29.700 -0.000 0.000 1.029 26 E HN 0.159 nan 8.360 nan 0.000 0.419 27 I N 5.030 125.613 120.570 0.021 0.000 2.775 27 I HA -0.125 4.045 4.170 -0.000 0.000 0.290 27 I C -0.321 175.806 176.117 0.018 0.000 1.203 27 I CA -0.096 61.218 61.300 0.023 0.000 1.433 27 I CB 0.360 38.398 38.000 0.064 0.000 1.354 27 I HN 0.504 nan 8.210 nan 0.000 0.579 28 L N 8.354 129.565 121.223 -0.020 0.000 2.265 28 L HA 0.295 4.635 4.340 -0.000 0.000 0.288 28 L C -0.437 176.455 176.870 0.036 0.000 1.058 28 L CA 0.169 55.000 54.840 -0.016 0.000 0.809 28 L CB 1.029 43.016 42.059 -0.119 0.000 1.179 28 L HN 0.586 nan 8.230 nan 0.000 0.429 29 Q N 5.802 125.695 119.800 0.154 0.000 2.279 29 Q HA 0.479 4.819 4.340 -0.000 0.000 0.256 29 Q C -1.016 175.139 176.000 0.259 0.000 0.937 29 Q CA -0.031 55.942 55.803 0.283 0.000 0.933 29 Q CB 1.650 30.683 28.738 0.491 0.000 1.189 29 Q HN 0.646 nan 8.270 nan 0.000 0.417 30 I N 5.187 125.846 120.570 0.148 0.000 2.537 30 I HA 0.298 4.468 4.170 -0.000 0.000 0.276 30 I C -2.372 173.774 176.117 0.050 0.000 1.063 30 I CA -2.337 59.014 61.300 0.085 0.000 1.144 30 I CB 1.169 39.197 38.000 0.047 0.000 1.252 30 I HN 0.299 nan 8.210 nan 0.000 0.480 31 P HA 0.172 nan 4.420 nan 0.000 0.278 31 P C 0.300 177.631 177.300 0.052 0.000 1.238 31 P CA -0.140 62.896 63.100 -0.107 0.000 0.794 31 P CB 0.836 32.200 31.700 -0.561 0.000 0.955 32 G N 1.302 110.186 108.800 0.139 0.000 2.380 32 G HA2 0.477 4.437 3.960 -0.000 0.000 0.262 32 G HA3 0.477 4.437 3.960 -0.000 0.000 0.262 32 G C -0.636 174.349 174.900 0.142 0.000 1.243 32 G CA -0.333 44.905 45.100 0.230 0.000 0.865 32 G HN 0.579 nan 8.290 nan 0.000 0.513 33 A N 3.256 126.147 122.820 0.118 0.000 2.323 33 A HA 0.512 4.832 4.320 -0.000 0.000 0.305 33 A C 0.865 178.492 177.584 0.072 0.000 1.275 33 A CA -0.717 51.360 52.037 0.066 0.000 0.804 33 A CB 0.352 19.360 19.000 0.013 0.000 1.152 33 A HN 0.945 nan 8.150 nan 0.000 0.487 34 H N 1.369 120.484 119.070 0.075 0.000 2.502 34 H HA 0.033 4.589 4.556 0.000 0.000 0.283 34 H C -0.304 175.095 175.328 0.119 0.000 1.015 34 H CA 1.208 57.320 56.048 0.106 0.000 1.298 34 H CB 0.284 30.105 29.762 0.099 0.000 1.411 34 H HN 0.644 nan 8.280 nan 0.000 0.556 35 D N 0.160 120.319 120.400 -0.403 0.000 2.744 35 D HA 0.510 5.150 4.640 -0.000 0.000 0.304 35 D C -0.200 176.014 176.300 -0.143 0.000 1.179 35 D CA -0.482 53.401 54.000 -0.195 0.000 1.024 35 D CB 0.958 41.648 40.800 -0.183 0.000 1.453 35 D HN 0.218 nan 8.370 nan 0.000 0.529 39 A N 0.547 123.348 122.820 -0.031 0.000 1.883 39 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 39 A C 2.029 179.634 177.584 0.034 0.000 1.186 39 A CA 1.817 53.857 52.037 0.005 0.000 0.624 39 A CB -0.822 18.178 19.000 -0.001 0.000 0.822 39 A HN 0.646 nan 8.150 nan 0.000 0.444 40 L N -0.544 120.697 121.223 0.031 0.000 2.083 40 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 40 L C 2.492 179.400 176.870 0.062 0.000 1.083 40 L CA 1.073 55.941 54.840 0.047 0.000 0.752 40 L CB -0.357 41.728 42.059 0.044 0.000 0.899 40 L HN 0.275 nan 8.230 nan 0.000 0.433 41 V N -0.422 119.528 119.914 0.060 0.000 2.453 41 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 41 V C 2.682 178.847 176.094 0.118 0.000 1.048 41 V CA 1.486 63.831 62.300 0.076 0.000 1.049 41 V CB -0.782 31.079 31.823 0.063 0.000 0.672 41 V HN 0.461 nan 8.190 nan 0.000 0.457 42 A N -0.051 122.843 122.820 0.123 0.000 1.940 42 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 42 A C 2.441 180.199 177.584 0.290 0.000 1.176 42 A CA 1.863 54.032 52.037 0.221 0.000 0.631 42 A CB -0.519 18.531 19.000 0.084 0.000 0.814 42 A HN 0.387 nan 8.150 nan 0.000 0.446 43 R N 0.064 120.664 120.500 0.166 0.000 2.062 43 R HA -0.082 4.258 4.340 -0.000 0.000 0.229 43 R C 1.739 178.096 176.300 0.096 0.000 1.128 43 R CA 1.798 57.975 56.100 0.130 0.000 0.960 43 R CB -0.648 29.706 30.300 0.089 0.000 0.855 43 R HN 0.744 nan 8.270 nan 0.000 0.432 44 N N -0.828 117.922 118.700 0.084 0.000 2.364 44 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 44 N C 1.200 176.737 175.510 0.045 0.000 1.022 44 N CA 1.469 54.554 53.050 0.058 0.000 0.883 44 N CB 0.039 38.560 38.487 0.058 0.000 0.965 44 N HN 0.196 nan 8.380 nan 0.000 0.438 45 T N -1.133 113.468 114.554 0.077 0.000 2.985 45 T HA 0.087 4.437 4.350 -0.000 0.000 0.266 45 T C 1.435 176.072 174.700 -0.104 0.000 1.076 45 T CA 1.150 63.272 62.100 0.037 0.000 1.135 45 T CB 0.169 69.144 68.868 0.178 0.000 0.890 45 T HN 0.492 nan 8.240 nan 0.000 0.480 46 G N 0.563 109.319 108.800 -0.074 0.000 2.164 46 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.154 46 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.154 46 G C -0.052 174.721 174.900 -0.211 0.000 1.014 46 G CA -0.848 44.158 45.100 -0.157 0.000 0.683 46 G HN 0.393 nan 8.290 nan 0.000 0.500 47 F N 0.157 120.120 119.950 0.022 0.000 2.418 47 F HA 0.575 5.102 4.527 0.000 0.000 0.341 47 F C 1.714 177.538 175.800 0.041 0.000 1.120 47 F CA -0.190 57.831 58.000 0.034 0.000 1.232 47 F CB 0.956 39.982 39.000 0.044 0.000 1.175 47 F HN -0.070 nan 8.300 nan 0.000 0.569 48 L N 2.037 123.397 121.223 0.229 0.000 2.693 48 L HA 0.467 4.807 4.340 -0.000 0.000 0.235 48 L C 0.300 177.271 176.870 0.170 0.000 1.127 48 L CA 0.018 54.945 54.840 0.145 0.000 0.914 48 L CB -0.166 41.944 42.059 0.086 0.000 1.193 48 L HN 0.659 nan 8.230 nan 0.000 0.502 49 A N 0.309 123.259 122.820 0.216 0.000 2.604 49 A HA 0.779 5.099 4.320 -0.000 0.000 0.295 49 A C -1.400 176.297 177.584 0.187 0.000 1.067 49 A CA -0.437 51.736 52.037 0.227 0.000 0.683 49 A CB 1.339 20.546 19.000 0.346 0.000 1.281 49 A HN 0.007 nan 8.150 nan 0.000 0.407 50 L N 0.595 121.905 121.223 0.144 0.000 2.323 50 L HA 0.670 5.010 4.340 -0.000 0.000 0.265 50 L C -1.039 175.926 176.870 0.158 0.000 1.012 50 L CA -0.893 54.016 54.840 0.115 0.000 0.820 50 L CB 1.946 44.046 42.059 0.068 0.000 1.334 50 L HN 0.780 nan 8.230 nan 0.000 0.427 51 Y N 1.452 121.755 120.300 0.005 0.000 2.409 51 Y HA 0.598 5.148 4.550 -0.000 0.000 0.343 51 Y C -1.202 174.709 175.900 0.019 0.000 0.973 51 Y CA -1.055 57.047 58.100 0.004 0.000 1.064 51 Y CB 1.855 40.320 38.460 0.009 0.000 1.207 51 Y HN 0.360 nan 8.280 nan 0.000 0.452 52 L N 5.738 126.706 121.223 -0.426 0.000 2.276 52 L HA 0.493 4.833 4.340 -0.000 0.000 0.286 52 L C -0.459 176.035 176.870 -0.627 0.000 1.024 52 L CA -0.070 54.556 54.840 -0.356 0.000 0.826 52 L CB 0.854 42.780 42.059 -0.222 0.000 1.211 52 L HN 0.621 nan 8.230 nan 0.000 0.422 53 S N 2.760 118.254 115.700 -0.344 0.000 2.525 53 S HA 0.522 4.992 4.470 -0.000 0.000 0.278 53 S C 1.345 175.956 174.600 0.018 0.000 1.234 53 S CA -0.011 58.078 58.200 -0.185 0.000 1.058 53 S CB 1.342 64.639 63.200 0.161 0.000 0.983 53 S HN 0.886 nan 8.310 nan 0.000 0.495 54 G N 3.423 112.249 108.800 0.044 0.000 2.418 54 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.217 54 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.217 54 G C 1.536 176.527 174.900 0.152 0.000 1.158 54 G CA 0.820 45.990 45.100 0.117 0.000 0.771 54 G HN 0.963 nan 8.290 nan 0.000 0.545 55 A N 1.119 124.016 122.820 0.129 0.000 1.898 55 A HA 0.306 4.626 4.320 -0.000 0.000 0.216 55 A C 2.807 180.451 177.584 0.100 0.000 1.181 55 A CA 2.255 54.359 52.037 0.111 0.000 0.620 55 A CB -0.773 18.293 19.000 0.109 0.000 0.819 55 A HN 0.736 nan 8.150 nan 0.000 0.442 56 A N -1.458 121.433 122.820 0.118 0.000 1.873 56 A HA -0.037 4.283 4.320 -0.000 0.000 0.215 56 A C 2.142 179.793 177.584 0.112 0.000 1.186 56 A CA 1.614 53.705 52.037 0.091 0.000 0.616 56 A CB -0.880 18.194 19.000 0.124 0.000 0.823 56 A HN 0.706 nan 8.150 nan 0.000 0.442 57 Y N 2.048 122.388 120.300 0.067 0.000 2.049 57 Y HA -0.295 4.255 4.550 -0.000 0.000 0.277 57 Y C 2.949 178.886 175.900 0.062 0.000 1.143 57 Y CA 2.996 61.140 58.100 0.073 0.000 1.115 57 Y CB -1.021 37.467 38.460 0.047 0.000 0.975 57 Y HN 0.456 nan 8.280 nan 0.000 0.487 58 T N -0.919 113.638 114.554 0.005 0.000 2.635 58 T HA -0.297 4.053 4.350 -0.000 0.000 0.267 58 T C 2.117 176.747 174.700 -0.116 0.000 1.040 58 T CA 1.955 64.006 62.100 -0.081 0.000 1.156 58 T CB -1.407 67.506 68.868 0.075 0.000 0.863 58 T HN 0.442 nan 8.240 nan 0.000 0.430 59 A N 2.197 124.988 122.820 -0.047 0.000 1.940 59 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 59 A C 2.784 180.328 177.584 -0.067 0.000 1.176 59 A CA 2.672 54.685 52.037 -0.039 0.000 0.631 59 A CB -1.255 17.735 19.000 -0.016 0.000 0.814 59 A HN 0.844 nan 8.150 nan 0.000 0.446 60 S N -0.423 115.214 115.700 -0.104 0.000 2.423 60 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 60 S C 1.525 176.065 174.600 -0.100 0.000 1.014 60 S CA 1.345 59.503 58.200 -0.070 0.000 0.965 60 S CB -0.278 62.930 63.200 0.012 0.000 0.785 60 S HN 0.593 nan 8.310 nan 0.000 0.495 61 K N 0.710 120.983 120.400 -0.211 0.000 2.417 61 K HA 0.249 4.569 4.320 -0.000 0.000 0.196 61 K C 0.991 177.531 176.600 -0.100 0.000 1.023 61 K CA 0.379 56.554 56.287 -0.187 0.000 1.122 61 K CB -0.018 32.296 32.500 -0.309 0.000 0.850 61 K HN 0.558 nan 8.250 nan 0.000 0.521 62 G N 2.005 110.763 108.800 -0.071 0.000 2.198 62 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.257 62 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.257 62 G C -0.124 174.759 174.900 -0.029 0.000 1.042 62 G CA 0.065 45.144 45.100 -0.035 0.000 0.791 62 G HN 0.178 nan 8.290 nan 0.000 0.502 63 L N -0.619 120.583 121.223 -0.035 0.000 2.333 63 L HA 0.627 4.967 4.340 -0.000 0.000 0.269 63 L C -2.165 174.709 176.870 0.006 0.000 1.010 63 L CA -2.608 52.225 54.840 -0.011 0.000 0.818 63 L CB 2.151 44.205 42.059 -0.007 0.000 1.306 63 L HN -0.119 nan 8.230 nan 0.000 0.430 64 P HA 0.113 nan 4.420 nan 0.000 0.279 64 P C -1.135 176.193 177.300 0.046 0.000 1.252 64 P CA -0.483 62.634 63.100 0.029 0.000 0.811 64 P CB 0.604 32.320 31.700 0.026 0.000 1.035 65 D N 1.495 121.927 120.400 0.053 0.000 2.498 65 D HA 0.094 4.734 4.640 -0.000 0.000 0.229 65 D C 0.061 176.395 176.300 0.057 0.000 1.188 65 D CA 0.458 54.499 54.000 0.068 0.000 1.028 65 D CB -0.747 40.094 40.800 0.069 0.000 1.087 65 D HN 0.239 nan 8.370 nan 0.000 0.510 66 L N 1.315 122.575 121.223 0.062 0.000 3.135 66 L HA 0.293 4.633 4.340 -0.000 0.000 0.279 66 L C 1.324 178.230 176.870 0.061 0.000 1.200 66 L CA -0.087 54.784 54.840 0.051 0.000 1.016 66 L CB 0.629 42.713 42.059 0.042 0.000 1.391 66 L HN 0.508 nan 8.230 nan 0.000 0.588 67 G N 1.913 110.766 108.800 0.087 0.000 2.182 67 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.248 67 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.248 67 G C 0.564 175.546 174.900 0.135 0.000 1.042 67 G CA 0.551 45.721 45.100 0.117 0.000 0.775 67 G HN 0.557 nan 8.290 nan 0.000 0.501 68 I N -2.270 118.372 120.570 0.120 0.000 4.082 68 I HA 0.501 4.671 4.170 -0.000 0.000 0.337 68 I C 0.817 176.988 176.117 0.090 0.000 1.352 68 I CA -0.226 61.129 61.300 0.091 0.000 1.097 68 I CB 0.468 38.505 38.000 0.060 0.000 1.048 68 I HN 0.208 nan 8.210 nan 0.000 0.393 69 V N 0.334 120.327 119.914 0.132 0.000 2.743 69 V HA 0.629 4.749 4.120 -0.000 0.000 0.301 69 V C 0.674 176.755 176.094 -0.021 0.000 1.057 69 V CA 0.039 62.402 62.300 0.105 0.000 1.006 69 V CB 0.997 32.952 31.823 0.220 0.000 1.024 69 V HN 0.400 nan 8.190 nan 0.000 0.473 70 T N 0.312 114.772 114.554 -0.156 0.000 2.927 70 T HA 0.373 4.723 4.350 -0.000 0.000 0.281 70 T C 1.316 175.555 174.700 -0.769 0.000 0.998 70 T CA 0.107 61.978 62.100 -0.381 0.000 1.019 70 T CB 1.319 70.060 68.868 -0.212 0.000 1.061 70 T HN 1.290 nan 8.240 nan 0.000 0.518 71 S N 0.629 115.691 115.700 -1.062 0.000 2.382 71 S HA -0.171 4.299 4.470 -0.000 0.000 0.228 71 S C 2.085 176.416 174.600 -0.447 0.000 1.027 71 S CA 1.493 59.080 58.200 -1.021 0.000 0.991 71 S CB -1.712 61.139 63.200 -0.583 0.000 0.823 71 S HN 0.984 nan 8.310 nan 0.000 0.469 72 T N 1.190 115.560 114.554 -0.306 0.000 2.746 72 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 72 T C 1.688 176.285 174.700 -0.172 0.000 1.039 72 T CA 1.380 63.370 62.100 -0.183 0.000 1.142 72 T CB -0.701 68.093 68.868 -0.123 0.000 0.866 72 T HN 0.553 nan 8.240 nan 0.000 0.444 73 E N 1.050 121.144 120.200 -0.177 0.000 2.033 73 E HA -0.133 4.216 4.350 -0.000 0.000 0.199 73 E C 2.502 178.936 176.600 -0.276 0.000 1.011 73 E CA 1.593 57.928 56.400 -0.108 0.000 0.815 73 E CB -0.635 29.069 29.700 0.006 0.000 0.755 73 E HN 0.386 nan 8.360 nan 0.000 0.451 74 V N 1.712 121.369 119.914 -0.428 0.000 2.287 74 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 74 V C 2.479 178.383 176.094 -0.317 0.000 1.053 74 V CA 1.896 63.883 62.300 -0.523 0.000 1.027 74 V CB -0.970 30.664 31.823 -0.315 0.000 0.646 74 V HN 0.329 nan 8.190 nan 0.000 0.447 75 A N 0.696 123.384 122.820 -0.220 0.000 1.948 75 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 75 A C 2.305 179.819 177.584 -0.116 0.000 1.177 75 A CA 2.189 54.142 52.037 -0.140 0.000 0.636 75 A CB -0.520 18.412 19.000 -0.113 0.000 0.815 75 A HN 0.811 nan 8.150 nan 0.000 0.449 76 E N -0.780 119.351 120.200 -0.115 0.000 2.112 76 E HA -0.221 4.129 4.350 -0.000 0.000 0.190 76 E C 2.122 178.691 176.600 -0.052 0.000 0.979 76 E CA 1.161 57.522 56.400 -0.065 0.000 0.814 76 E CB -0.279 29.399 29.700 -0.036 0.000 0.762 76 E HN 0.388 nan 8.360 nan 0.000 0.460 77 R N 1.511 121.958 120.500 -0.088 0.000 2.066 77 R HA -0.013 4.327 4.340 -0.000 0.000 0.232 77 R C 2.324 178.585 176.300 -0.066 0.000 1.131 77 R CA 2.061 58.135 56.100 -0.044 0.000 0.955 77 R CB -1.079 29.174 30.300 -0.078 0.000 0.851 77 R HN 0.271 nan 8.270 nan 0.000 0.432 78 A N 0.781 123.530 122.820 -0.119 0.000 1.948 78 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 78 A C 2.294 179.843 177.584 -0.059 0.000 1.177 78 A CA 1.737 53.718 52.037 -0.093 0.000 0.636 78 A CB -0.649 18.285 19.000 -0.110 0.000 0.815 78 A HN 0.405 nan 8.150 nan 0.000 0.449 79 R N -0.432 120.036 120.500 -0.054 0.000 2.083 79 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 79 R C 1.555 177.844 176.300 -0.019 0.000 1.137 79 R CA 1.836 57.916 56.100 -0.034 0.000 0.951 79 R CB -0.402 29.880 30.300 -0.031 0.000 0.851 79 R HN 0.514 nan 8.270 nan 0.000 0.434 80 D N 0.463 120.855 120.400 -0.014 0.000 2.133 80 D HA -0.185 4.455 4.640 -0.000 0.000 0.195 80 D C 1.899 178.198 176.300 -0.002 0.000 0.997 80 D CA 1.098 55.098 54.000 -0.001 0.000 0.840 80 D CB -0.136 40.670 40.800 0.010 0.000 0.947 80 D HN 0.150 nan 8.370 nan 0.000 0.452 81 L N 0.195 121.412 121.223 -0.010 0.000 2.072 81 L HA -0.096 4.244 4.340 -0.000 0.000 0.205 81 L C 2.518 179.386 176.870 -0.003 0.000 1.079 81 L CA 0.823 55.658 54.840 -0.008 0.000 0.752 81 L CB -0.557 41.492 42.059 -0.017 0.000 0.906 81 L HN -0.075 nan 8.230 nan 0.000 0.436 82 V N -0.431 119.476 119.914 -0.011 0.000 2.548 82 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 82 V C 2.671 178.766 176.094 0.001 0.000 1.055 82 V CA 1.629 63.925 62.300 -0.007 0.000 1.065 82 V CB -0.625 31.188 31.823 -0.017 0.000 0.681 82 V HN 0.480 nan 8.190 nan 0.000 0.462 83 R N 0.926 121.427 120.500 0.002 0.000 2.090 83 R HA -0.066 4.274 4.340 -0.000 0.000 0.228 83 R C 2.188 178.498 176.300 0.017 0.000 1.110 83 R CA 1.639 57.743 56.100 0.008 0.000 0.973 83 R CB -0.474 29.831 30.300 0.009 0.000 0.869 83 R HN 0.398 nan 8.270 nan 0.000 0.440 84 A N -0.123 122.709 122.820 0.020 0.000 1.930 84 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 84 A C 2.028 179.631 177.584 0.031 0.000 1.175 84 A CA 1.828 53.883 52.037 0.029 0.000 0.627 84 A CB -0.435 18.581 19.000 0.026 0.000 0.815 84 A HN 0.648 nan 8.150 nan 0.000 0.443 85 T N -5.965 108.606 114.554 0.028 0.000 2.954 85 T HA 0.233 4.583 4.350 -0.000 0.000 0.252 85 T C 0.429 175.147 174.700 0.031 0.000 0.983 85 T CA 0.903 63.023 62.100 0.034 0.000 0.941 85 T CB 0.093 68.987 68.868 0.044 0.000 1.141 85 T HN 0.312 nan 8.240 nan 0.000 0.500 86 D N 0.596 121.010 120.400 0.023 0.000 2.772 86 D HA -0.124 4.516 4.640 -0.000 0.000 0.233 86 D C -0.571 175.747 176.300 0.030 0.000 1.143 86 D CA 0.371 54.383 54.000 0.020 0.000 0.700 86 D CB -1.724 39.085 40.800 0.016 0.000 1.076 86 D HN 0.583 nan 8.370 nan 0.000 0.430 87 L N -0.521 120.725 121.223 0.037 0.000 2.352 87 L HA 0.586 4.926 4.340 -0.000 0.000 0.269 87 L C -1.738 175.158 176.870 0.045 0.000 1.034 87 L CA -2.140 52.733 54.840 0.056 0.000 0.806 87 L CB 1.034 43.137 42.059 0.075 0.000 1.244 87 L HN -0.134 nan 8.230 nan 0.000 0.447 88 P HA 0.069 nan 4.420 nan 0.000 0.267 88 P C -0.991 176.286 177.300 -0.039 0.000 1.205 88 P CA 0.018 63.139 63.100 0.034 0.000 0.765 88 P CB 0.706 32.528 31.700 0.203 0.000 0.828 89 V N 5.000 124.826 119.914 -0.148 0.000 2.495 89 V HA 0.340 4.460 4.120 -0.000 0.000 0.298 89 V C -0.137 175.785 176.094 -0.287 0.000 1.031 89 V CA -0.732 61.478 62.300 -0.150 0.000 0.871 89 V CB 1.841 33.612 31.823 -0.087 0.000 0.988 89 V HN 0.336 nan 8.190 nan 0.000 0.432 90 L N 6.641 127.735 121.223 -0.215 0.000 2.280 90 L HA 0.660 5.000 4.340 -0.000 0.000 0.287 90 L C -0.554 176.257 176.870 -0.100 0.000 1.023 90 L CA 0.157 54.900 54.840 -0.161 0.000 0.819 90 L CB 1.498 43.558 42.059 0.001 0.000 1.212 90 L HN 0.433 nan 8.230 nan 0.000 0.420 91 V N 4.450 124.290 119.914 -0.124 0.000 2.370 91 V HA 0.267 4.387 4.120 -0.000 0.000 0.283 91 V C -0.269 175.748 176.094 -0.128 0.000 1.023 91 V CA -0.730 61.464 62.300 -0.176 0.000 0.857 91 V CB 1.369 33.119 31.823 -0.120 0.000 0.985 91 V HN 0.731 nan 8.190 nan 0.000 0.443 92 D N 5.062 125.326 120.400 -0.228 0.000 2.349 92 D HA 0.070 4.710 4.640 -0.000 0.000 0.266 92 D C 0.818 177.080 176.300 -0.063 0.000 1.293 92 D CA -0.081 53.863 54.000 -0.092 0.000 0.926 92 D CB 0.713 41.454 40.800 -0.099 0.000 1.090 92 D HN 0.629 nan 8.370 nan 0.000 0.502 93 I N -0.164 120.358 120.570 -0.079 0.000 3.891 93 I HA 0.228 4.398 4.170 -0.000 0.000 0.331 93 I C 0.581 176.390 176.117 -0.513 0.000 1.406 93 I CA -0.584 60.620 61.300 -0.161 0.000 1.139 93 I CB 0.025 37.991 38.000 -0.057 0.000 1.056 93 I HN 0.163 nan 8.210 nan 0.000 0.399 94 D N 2.331 122.535 120.400 -0.327 0.000 3.798 94 D HA -0.289 4.351 4.640 -0.000 0.000 0.150 94 D C 1.138 177.245 176.300 -0.321 0.000 0.953 94 D CA 2.975 56.768 54.000 -0.345 0.000 1.089 94 D CB -0.664 39.818 40.800 -0.530 0.000 0.535 94 D HN 0.501 nan 8.370 nan 0.000 0.563 95 T N -1.197 113.142 114.554 -0.358 0.000 3.163 95 T HA 0.470 4.820 4.350 -0.000 0.000 0.252 95 T C 1.275 175.818 174.700 -0.262 0.000 1.056 95 T CA 1.282 63.232 62.100 -0.250 0.000 0.947 95 T CB 0.320 69.086 68.868 -0.171 0.000 1.016 95 T HN 1.261 nan 8.240 nan 0.000 0.554 96 G N 1.371 109.915 108.800 -0.427 0.000 2.157 96 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.239 96 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.239 96 G C 0.277 175.122 174.900 -0.091 0.000 0.982 96 G CA -0.399 44.546 45.100 -0.258 0.000 0.650 96 G HN 0.744 nan 8.290 nan 0.000 0.527 97 F N -1.486 118.451 119.950 -0.022 0.000 2.983 97 F HA 0.131 4.658 4.527 -0.000 0.000 0.288 97 F C 1.495 177.287 175.800 -0.013 0.000 0.980 97 F CA 1.789 59.780 58.000 -0.015 0.000 0.965 97 F CB -1.450 37.540 39.000 -0.017 0.000 0.967 97 F HN 1.881 nan 8.300 nan 0.000 0.800 98 G N -1.103 107.742 108.800 0.076 0.000 2.280 98 G HA2 0.480 4.440 3.960 -0.000 0.000 0.277 98 G HA3 0.480 4.440 3.960 -0.000 0.000 0.277 98 G C 0.175 175.088 174.900 0.020 0.000 1.288 98 G CA -0.171 44.961 45.100 0.054 0.000 1.075 98 G HN 1.028 nan 8.290 nan 0.000 0.480 99 G N -1.461 107.351 108.800 0.020 0.000 2.553 99 G HA2 0.549 4.509 3.960 -0.000 0.000 0.278 99 G HA3 0.549 4.509 3.960 -0.000 0.000 0.278 99 G C 1.475 176.378 174.900 0.005 0.000 1.349 99 G CA 0.772 45.877 45.100 0.008 0.000 1.037 99 G HN 1.376 nan 8.290 nan 0.000 0.508 100 V N -0.074 119.841 119.914 0.000 0.000 2.324 100 V HA -0.181 3.939 4.120 -0.000 0.000 0.250 100 V C 2.865 178.962 176.094 0.005 0.000 1.060 100 V CA 1.690 63.989 62.300 -0.002 0.000 1.042 100 V CB -0.585 31.237 31.823 -0.002 0.000 0.650 100 V HN 0.485 nan 8.190 nan 0.000 0.450 101 L N -0.222 121.006 121.223 0.009 0.000 2.291 101 L HA -0.072 4.268 4.340 -0.000 0.000 0.214 101 L C 2.305 179.186 176.870 0.019 0.000 1.120 101 L CA 0.935 55.782 54.840 0.011 0.000 0.799 101 L CB -0.610 41.455 42.059 0.010 0.000 0.925 101 L HN 0.440 nan 8.230 nan 0.000 0.446 102 N N -0.131 118.585 118.700 0.027 0.000 2.207 102 N HA -0.107 4.633 4.740 -0.000 0.000 0.182 102 N C 1.940 177.486 175.510 0.059 0.000 1.020 102 N CA 1.043 54.122 53.050 0.048 0.000 0.858 102 N CB -0.133 38.393 38.487 0.065 0.000 0.991 102 N HN 0.094 nan 8.380 nan 0.000 0.427 103 V N 2.249 122.186 119.914 0.037 0.000 2.324 103 V HA -0.255 3.865 4.120 -0.000 0.000 0.250 103 V C 2.555 178.664 176.094 0.025 0.000 1.060 103 V CA 1.950 64.265 62.300 0.025 0.000 1.042 103 V CB -0.959 30.859 31.823 -0.009 0.000 0.650 103 V HN 0.286 nan 8.190 nan 0.000 0.450 104 A N 0.429 123.259 122.820 0.016 0.000 1.883 104 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 104 A C 2.315 179.909 177.584 0.016 0.000 1.186 104 A CA 2.320 54.364 52.037 0.012 0.000 0.624 104 A CB -0.569 18.436 19.000 0.008 0.000 0.822 104 A HN 0.535 nan 8.150 nan 0.000 0.444 105 R N -0.267 120.245 120.500 0.021 0.000 2.083 105 R HA -0.112 4.228 4.340 -0.000 0.000 0.237 105 R C 2.066 178.379 176.300 0.022 0.000 1.137 105 R CA 2.612 58.721 56.100 0.016 0.000 0.951 105 R CB -1.264 29.044 30.300 0.015 0.000 0.851 105 R HN 0.447 nan 8.270 nan 0.000 0.434 106 T N 0.571 115.155 114.554 0.051 0.000 2.684 106 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 106 T C 1.884 176.611 174.700 0.045 0.000 1.036 106 T CA 1.534 63.680 62.100 0.077 0.000 1.148 106 T CB -0.662 68.314 68.868 0.180 0.000 0.863 106 T HN 0.471 nan 8.240 nan 0.000 0.436 107 A N 1.261 124.101 122.820 0.032 0.000 1.851 107 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 107 A C 2.647 180.236 177.584 0.008 0.000 1.195 107 A CA 1.883 53.929 52.037 0.016 0.000 0.622 107 A CB -1.254 17.752 19.000 0.010 0.000 0.831 107 A HN 0.341 nan 8.150 nan 0.000 0.444 108 V N 0.426 120.343 119.914 0.006 0.000 2.332 108 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 108 V C 1.443 177.534 176.094 -0.006 0.000 1.055 108 V CA 1.679 63.980 62.300 0.000 0.000 1.038 108 V CB -0.983 30.840 31.823 -0.000 0.000 0.651 108 V HN 0.596 nan 8.190 nan 0.000 0.450 112 E N 1.478 121.671 120.200 -0.012 0.000 2.077 112 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 112 E C 2.046 178.636 176.600 -0.017 0.000 0.989 112 E CA 1.525 57.917 56.400 -0.013 0.000 0.800 112 E CB -0.139 29.552 29.700 -0.015 0.000 0.746 112 E HN 0.624 nan 8.360 nan 0.000 0.452 113 A N 0.739 123.544 122.820 -0.024 0.000 2.216 113 A HA -0.127 4.193 4.320 -0.000 0.000 0.214 113 A C 0.685 178.254 177.584 -0.026 0.000 1.160 113 A CA 0.643 52.662 52.037 -0.029 0.000 0.725 113 A CB -0.032 18.943 19.000 -0.042 0.000 0.784 113 A HN 0.067 nan 8.150 nan 0.000 0.472 114 K N -2.179 118.209 120.400 -0.021 0.000 3.423 114 K HA -0.118 4.202 4.320 -0.000 0.000 0.306 114 K C -0.127 176.456 176.600 -0.029 0.000 1.331 114 K CA 0.815 57.091 56.287 -0.018 0.000 0.905 114 K CB -2.785 29.707 32.500 -0.013 0.000 1.332 114 K HN 0.319 nan 8.250 nan 0.000 0.473 115 V N 0.912 120.802 119.914 -0.040 0.000 2.673 115 V HA 0.092 4.212 4.120 -0.000 0.000 0.303 115 V C 2.064 178.116 176.094 -0.070 0.000 1.046 115 V CA 0.974 63.236 62.300 -0.064 0.000 1.126 115 V CB 1.380 33.163 31.823 -0.066 0.000 0.934 115 V HN 0.459 nan 8.190 nan 0.000 0.487 116 A N 4.426 127.169 122.820 -0.127 0.000 1.843 116 A HA 0.531 4.851 4.320 -0.000 0.000 0.213 116 A C 1.078 178.573 177.584 -0.148 0.000 1.202 116 A CA 1.227 53.174 52.037 -0.150 0.000 0.607 116 A CB -0.099 18.739 19.000 -0.271 0.000 0.847 116 A HN 1.210 nan 8.150 nan 0.000 0.445 117 A N -1.085 121.570 122.820 -0.275 0.000 2.498 117 A HA 0.625 4.945 4.320 -0.000 0.000 0.298 117 A C -0.543 176.997 177.584 -0.074 0.000 1.075 117 A CA 0.037 51.988 52.037 -0.143 0.000 0.714 117 A CB 1.343 20.116 19.000 -0.379 0.000 1.299 117 A HN 1.347 nan 8.150 nan 0.000 0.407 118 V N -0.894 119.038 119.914 0.031 0.000 2.960 118 V HA 0.809 4.929 4.120 -0.000 0.000 0.315 118 V C -0.512 175.630 176.094 0.079 0.000 1.087 118 V CA -0.701 61.614 62.300 0.026 0.000 0.982 118 V CB 1.630 33.457 31.823 0.008 0.000 1.039 118 V HN 1.030 nan 8.190 nan 0.000 0.437 119 Q N 2.388 122.236 119.800 0.079 0.000 2.331 119 Q HA 0.688 5.028 4.340 -0.000 0.000 0.267 119 Q C -1.803 174.211 176.000 0.023 0.000 1.006 119 Q CA -0.640 55.231 55.803 0.114 0.000 0.818 119 Q CB 2.356 31.239 28.738 0.242 0.000 1.276 119 Q HN 0.974 nan 8.270 nan 0.000 0.450 120 I N 3.373 123.932 120.570 -0.019 0.000 2.608 120 I HA 0.413 4.583 4.170 -0.000 0.000 0.295 120 I C -1.075 174.965 176.117 -0.129 0.000 1.049 120 I CA -0.558 60.682 61.300 -0.099 0.000 1.063 120 I CB 1.804 39.730 38.000 -0.124 0.000 1.248 120 I HN 0.788 nan 8.210 nan 0.000 0.424 121 E N 4.118 124.226 120.200 -0.153 0.000 2.299 121 E HA 0.307 4.657 4.350 -0.000 0.000 0.265 121 E C -1.164 175.345 176.600 -0.152 0.000 0.911 121 E CA -0.697 55.609 56.400 -0.156 0.000 0.789 121 E CB 1.647 31.257 29.700 -0.150 0.000 1.246 121 E HN 0.577 nan 8.360 nan 0.000 0.427 122 D N 0.634 120.967 120.400 -0.112 0.000 2.325 122 D HA -0.033 4.607 4.640 -0.000 0.000 0.225 122 D C -0.107 176.174 176.300 -0.033 0.000 1.096 122 D CA -0.147 53.817 54.000 -0.060 0.000 0.844 122 D CB 0.041 40.872 40.800 0.051 0.000 0.925 122 D HN 0.328 nan 8.370 nan 0.000 0.513 123 Q N 0.254 120.021 119.800 -0.055 0.000 2.454 123 Q HA 0.077 4.417 4.340 -0.000 0.000 0.247 123 Q C 0.073 176.052 176.000 -0.035 0.000 1.028 123 Q CA 0.067 55.846 55.803 -0.040 0.000 0.910 123 Q CB 1.006 29.714 28.738 -0.049 0.000 1.276 123 Q HN 0.286 nan 8.270 nan 0.000 0.489 124 Q N 1.694 121.484 119.800 -0.018 0.000 2.241 124 Q HA 0.499 4.839 4.340 -0.000 0.000 0.254 124 Q C -1.447 174.547 176.000 -0.010 0.000 0.917 124 Q CA -0.227 55.568 55.803 -0.012 0.000 0.919 124 Q CB 0.741 29.480 28.738 0.002 0.000 1.237 124 Q HN 0.516 nan 8.270 nan 0.000 0.434 125 L N 4.430 125.645 121.223 -0.013 0.000 2.445 125 L HA 0.526 4.866 4.340 -0.000 0.000 0.262 125 L C -2.143 174.730 176.870 0.005 0.000 0.974 125 L CA -1.860 52.977 54.840 -0.005 0.000 0.822 125 L CB 2.218 44.266 42.059 -0.019 0.000 1.339 125 L HN 0.672 nan 8.230 nan 0.000 0.409 126 P HA 0.361 nan 4.420 nan 0.000 0.277 126 P C -1.295 176.019 177.300 0.023 0.000 1.271 126 P CA -0.647 62.466 63.100 0.021 0.000 0.795 126 P CB 0.576 32.291 31.700 0.025 0.000 1.101 127 K N 0.233 120.649 120.400 0.027 0.000 2.098 127 K HA 0.332 4.652 4.320 -0.000 0.000 0.258 127 K C 0.006 176.627 176.600 0.034 0.000 0.973 127 K CA -0.756 55.555 56.287 0.039 0.000 0.898 127 K CB 0.973 33.499 32.500 0.044 0.000 1.057 127 K HN 0.271 nan 8.250 nan 0.000 0.447 128 K N 0.509 120.940 120.400 0.052 0.000 2.230 128 K HA 0.121 4.441 4.320 -0.000 0.000 0.253 128 K C -0.183 176.380 176.600 -0.061 0.000 1.008 128 K CA -0.588 55.704 56.287 0.009 0.000 0.910 128 K CB 0.347 32.881 32.500 0.057 0.000 0.994 128 K HN 0.444 nan 8.250 nan 0.000 0.495 129 C N 1.164 120.397 119.300 -0.111 0.000 2.676 129 C HA 0.269 4.729 4.460 -0.000 0.000 0.416 129 C C 1.900 176.706 174.990 -0.306 0.000 1.299 129 C CA 1.200 60.132 59.018 -0.143 0.000 2.048 129 C CB -0.695 26.979 27.740 -0.111 0.000 2.713 129 C HN 1.052 nan 8.230 nan 0.000 0.624 130 G N 1.720 110.390 108.800 -0.216 0.000 2.435 130 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.245 130 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.245 130 G C 0.310 175.137 174.900 -0.122 0.000 1.073 130 G CA 0.671 45.628 45.100 -0.237 0.000 0.638 130 G HN 0.860 nan 8.290 nan 0.000 0.521 131 H N 0.402 119.476 119.070 0.006 0.000 2.490 131 H HA 0.476 5.032 4.556 0.000 0.000 0.285 131 H C 1.897 177.230 175.328 0.007 0.000 1.127 131 H CA 0.146 56.198 56.048 0.006 0.000 0.993 131 H CB -0.055 29.711 29.762 0.006 0.000 1.653 131 H HN 0.382 nan 8.280 nan 0.000 0.557 132 L N 1.274 122.539 121.223 0.071 0.000 1.978 132 L HA -0.236 4.104 4.340 -0.000 0.000 0.218 132 L C 1.445 178.349 176.870 0.057 0.000 1.075 132 L CA 1.755 56.624 54.840 0.048 0.000 0.767 132 L CB -0.203 41.872 42.059 0.026 0.000 0.890 132 L HN 0.142 nan 8.230 nan 0.000 0.434 133 N N 0.559 119.293 118.700 0.058 0.000 2.571 133 N HA 0.028 4.768 4.740 -0.000 0.000 0.189 133 N C 0.663 176.200 175.510 0.045 0.000 1.154 133 N CA 0.755 53.832 53.050 0.046 0.000 0.907 133 N CB -0.712 37.799 38.487 0.040 0.000 0.977 133 N HN 0.509 nan 8.380 nan 0.000 0.449 134 G N 0.320 109.159 108.800 0.064 0.000 2.690 134 G HA2 0.064 4.024 3.960 -0.000 0.000 0.239 134 G HA3 0.064 4.024 3.960 -0.000 0.000 0.239 134 G C 0.160 175.072 174.900 0.021 0.000 1.233 134 G CA -0.188 44.937 45.100 0.041 0.000 0.847 134 G HN 0.209 nan 8.290 nan 0.000 0.588 135 K N 0.033 120.436 120.400 0.004 0.000 3.165 135 K HA 0.165 4.485 4.320 -0.000 0.000 0.206 135 K C -0.080 176.517 176.600 -0.004 0.000 1.123 135 K CA -0.542 55.746 56.287 0.001 0.000 0.978 135 K CB 0.944 33.444 32.500 0.001 0.000 0.749 135 K HN 0.310 nan 8.250 nan 0.000 0.454 136 K N 1.336 121.734 120.400 -0.004 0.000 2.087 136 K HA 0.428 4.748 4.320 -0.000 0.000 0.255 136 K C -0.572 176.029 176.600 0.001 0.000 0.988 136 K CA -0.398 55.887 56.287 -0.004 0.000 0.915 136 K CB 0.648 33.143 32.500 -0.007 0.000 1.043 136 K HN 0.076 nan 8.250 nan 0.000 0.457 137 L N 2.453 123.680 121.223 0.007 0.000 2.332 137 L HA 0.513 4.853 4.340 -0.000 0.000 0.269 137 L C 0.029 176.909 176.870 0.017 0.000 1.016 137 L CA -1.687 53.160 54.840 0.013 0.000 0.809 137 L CB 1.621 43.697 42.059 0.028 0.000 1.280 137 L HN 0.527 nan 8.230 nan 0.000 0.447 138 V N -2.107 117.818 119.914 0.018 0.000 3.133 138 V HA 0.247 4.367 4.120 -0.000 0.000 0.305 138 V C 0.565 176.683 176.094 0.041 0.000 1.084 138 V CA -0.564 61.748 62.300 0.020 0.000 1.089 138 V CB 1.134 32.961 31.823 0.006 0.000 1.073 138 V HN 0.893 nan 8.190 nan 0.000 0.477 139 T N 1.769 116.345 114.554 0.036 0.000 2.906 139 T HA 0.066 4.416 4.350 -0.000 0.000 0.320 139 T C 1.263 176.010 174.700 0.078 0.000 1.088 139 T CA 0.892 63.019 62.100 0.044 0.000 1.120 139 T CB 0.534 69.420 68.868 0.031 0.000 1.000 139 T HN 1.004 nan 8.240 nan 0.000 0.550 140 T N 3.015 117.621 114.554 0.086 0.000 2.684 140 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 140 T C 1.753 176.548 174.700 0.158 0.000 1.036 140 T CA 1.783 63.971 62.100 0.147 0.000 1.148 140 T CB -0.375 68.527 68.868 0.057 0.000 0.863 140 T HN 0.807 nan 8.240 nan 0.000 0.436 141 E N 0.657 120.908 120.200 0.085 0.000 2.118 141 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 141 E C 2.246 178.879 176.600 0.055 0.000 0.992 141 E CA 1.276 57.717 56.400 0.068 0.000 0.804 141 E CB -0.083 29.640 29.700 0.039 0.000 0.741 141 E HN 0.644 nan 8.360 nan 0.000 0.458 142 E N 0.221 120.447 120.200 0.043 0.000 2.070 142 E HA -0.243 4.107 4.350 -0.000 0.000 0.197 142 E C 2.158 178.754 176.600 -0.006 0.000 1.004 142 E CA 1.325 57.735 56.400 0.016 0.000 0.805 142 E CB -0.130 29.576 29.700 0.011 0.000 0.744 142 E HN 0.229 nan 8.360 nan 0.000 0.451 143 L N 0.076 121.294 121.223 -0.007 0.000 2.156 143 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 143 L C 2.255 179.065 176.870 -0.101 0.000 1.095 143 L CA 0.922 55.686 54.840 -0.126 0.000 0.770 143 L CB -0.160 41.699 42.059 -0.334 0.000 0.914 143 L HN 0.074 nan 8.230 nan 0.000 0.439 144 V N -0.461 119.479 119.914 0.042 0.000 2.332 144 V HA -0.350 3.770 4.120 -0.000 0.000 0.248 144 V C 2.508 178.612 176.094 0.018 0.000 1.055 144 V CA 2.007 64.350 62.300 0.072 0.000 1.038 144 V CB -0.461 31.431 31.823 0.115 0.000 0.651 144 V HN 0.568 nan 8.190 nan 0.000 0.450 145 Q N -0.597 119.208 119.800 0.009 0.000 2.084 145 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 145 Q C 2.358 178.348 176.000 -0.017 0.000 0.978 145 Q CA 1.471 57.273 55.803 -0.001 0.000 0.844 145 Q CB -0.171 28.568 28.738 0.001 0.000 0.898 145 Q HN 0.607 nan 8.270 nan 0.000 0.426 146 K N 0.424 120.802 120.400 -0.036 0.000 2.057 146 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 146 K C 2.041 178.610 176.600 -0.052 0.000 1.050 146 K CA 1.085 57.342 56.287 -0.050 0.000 0.935 146 K CB -0.106 32.348 32.500 -0.076 0.000 0.715 146 K HN 0.189 nan 8.250 nan 0.000 0.439 147 I N 1.381 121.912 120.570 -0.066 0.000 2.226 147 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 147 I C 2.235 178.335 176.117 -0.028 0.000 1.100 147 I CA 1.017 62.283 61.300 -0.056 0.000 1.374 147 I CB -0.208 37.757 38.000 -0.057 0.000 1.057 147 I HN 0.040 nan 8.210 nan 0.000 0.413 148 K N 1.123 121.513 120.400 -0.016 0.000 2.044 148 K HA -0.196 4.124 4.320 -0.000 0.000 0.210 148 K C 2.246 178.841 176.600 -0.009 0.000 1.049 148 K CA 1.788 58.071 56.287 -0.007 0.000 0.927 148 K CB -0.692 31.807 32.500 -0.000 0.000 0.713 148 K HN 0.370 nan 8.250 nan 0.000 0.443 149 A N 1.504 124.317 122.820 -0.012 0.000 1.865 149 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 149 A C 2.344 179.923 177.584 -0.008 0.000 1.191 149 A CA 1.803 53.835 52.037 -0.009 0.000 0.623 149 A CB -0.758 18.236 19.000 -0.010 0.000 0.826 149 A HN 0.263 nan 8.150 nan 0.000 0.444 150 I N -0.571 119.991 120.570 -0.014 0.000 2.264 150 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 150 I C 2.317 178.429 176.117 -0.008 0.000 1.111 150 I CA 1.339 62.633 61.300 -0.011 0.000 1.382 150 I CB -0.306 37.683 38.000 -0.018 0.000 1.060 150 I HN 0.136 nan 8.210 nan 0.000 0.418 151 K N 0.535 120.928 120.400 -0.012 0.000 2.063 151 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 151 K C 2.051 178.649 176.600 -0.003 0.000 1.048 151 K CA 1.427 57.709 56.287 -0.009 0.000 0.928 151 K CB -0.340 32.154 32.500 -0.010 0.000 0.713 151 K HN 0.229 nan 8.250 nan 0.000 0.442 152 E N 0.193 120.392 120.200 -0.002 0.000 2.122 152 E HA -0.025 4.325 4.350 -0.000 0.000 0.190 152 E C 1.815 178.416 176.600 0.002 0.000 0.977 152 E CA 0.459 56.859 56.400 0.000 0.000 0.820 152 E CB 0.205 29.905 29.700 0.000 0.000 0.770 152 E HN -0.051 nan 8.360 nan 0.000 0.462 153 V N -0.506 119.409 119.914 0.001 0.000 2.825 153 V HA 0.263 4.383 4.120 -0.000 0.000 0.246 153 V C 0.762 176.859 176.094 0.004 0.000 1.068 153 V CA 1.075 63.377 62.300 0.003 0.000 1.088 153 V CB 0.488 32.313 31.823 0.003 0.000 0.733 153 V HN 0.259 nan 8.190 nan 0.000 0.468 154 A N -0.143 122.680 122.820 0.005 0.000 3.258 154 A HA 0.578 4.898 4.320 -0.000 0.000 0.318 154 A C -1.836 175.755 177.584 0.011 0.000 0.990 154 A CA -0.818 51.224 52.037 0.008 0.000 0.885 154 A CB 0.383 19.388 19.000 0.008 0.000 1.090 154 A HN 0.273 nan 8.150 nan 0.000 0.479 155 P HA -0.171 nan 4.420 nan 0.000 0.219 155 P C 1.510 178.825 177.300 0.026 0.000 1.146 155 P CA 1.999 65.107 63.100 0.014 0.000 0.808 155 P CB 0.204 31.913 31.700 0.014 0.000 0.779 156 S N -2.083 113.637 115.700 0.032 0.000 2.593 156 S HA 0.077 4.547 4.470 -0.000 0.000 0.217 156 S C 0.602 175.243 174.600 0.069 0.000 0.966 156 S CA -0.198 58.032 58.200 0.049 0.000 0.914 156 S CB -0.831 62.393 63.200 0.040 0.000 0.776 156 S HN 0.065 nan 8.310 nan 0.000 0.523 157 L N 2.274 123.532 121.223 0.058 0.000 2.264 157 L HA 0.460 4.800 4.340 -0.000 0.000 0.289 157 L C -0.629 176.307 176.870 0.109 0.000 1.044 157 L CA -1.197 53.686 54.840 0.072 0.000 0.807 157 L CB 0.943 43.023 42.059 0.036 0.000 1.192 157 L HN 0.297 nan 8.230 nan 0.000 0.425 158 Y N 5.504 125.825 120.300 0.035 0.000 2.511 158 Y HA 0.149 4.699 4.550 -0.000 0.000 0.332 158 Y C 0.109 176.046 175.900 0.062 0.000 1.177 158 Y CA 0.163 58.311 58.100 0.081 0.000 1.422 158 Y CB 0.475 39.040 38.460 0.174 0.000 1.271 158 Y HN 0.319 nan 8.280 nan 0.000 0.550 159 I N 7.600 128.060 120.570 -0.183 0.000 2.355 159 I HA 0.229 4.399 4.170 -0.000 0.000 0.288 159 I C -0.979 175.126 176.117 -0.021 0.000 0.999 159 I CA -0.750 60.507 61.300 -0.071 0.000 1.163 159 I CB 1.041 38.975 38.000 -0.110 0.000 1.316 159 I HN 0.273 nan 8.210 nan 0.000 0.454 160 V N 5.270 125.260 119.914 0.127 0.000 2.483 160 V HA 0.668 4.788 4.120 -0.000 0.000 0.295 160 V C 0.384 176.547 176.094 0.115 0.000 1.035 160 V CA -0.628 61.777 62.300 0.175 0.000 0.896 160 V CB 1.729 33.720 31.823 0.280 0.000 0.986 160 V HN 0.845 nan 8.190 nan 0.000 0.447 161 A N 4.869 127.760 122.820 0.118 0.000 2.291 161 A HA 0.714 5.034 4.320 -0.000 0.000 0.311 161 A C -0.143 177.511 177.584 0.115 0.000 1.224 161 A CA -0.699 51.365 52.037 0.045 0.000 0.821 161 A CB 0.650 19.647 19.000 -0.004 0.000 1.172 161 A HN 0.853 nan 8.150 nan 0.000 0.494 162 R N 2.415 122.922 120.500 0.013 0.000 2.229 162 R HA 0.486 4.826 4.340 -0.000 0.000 0.328 162 R C -0.354 175.902 176.300 -0.074 0.000 1.009 162 R CA 0.095 56.132 56.100 -0.104 0.000 0.864 162 R CB 0.700 30.764 30.300 -0.393 0.000 1.085 162 R HN 0.728 nan 8.270 nan 0.000 0.453 163 T N 0.422 114.979 114.554 0.006 0.000 2.829 163 T HA 0.266 4.616 4.350 -0.000 0.000 0.282 163 T C -0.132 174.538 174.700 -0.049 0.000 0.990 163 T CA -0.860 61.285 62.100 0.075 0.000 1.028 163 T CB 1.594 70.577 68.868 0.192 0.000 0.951 163 T HN 0.556 nan 8.240 nan 0.000 0.460 164 D N 1.666 122.045 120.400 -0.035 0.000 2.615 164 D HA 0.435 5.075 4.640 -0.000 0.000 0.236 164 D C 1.667 177.965 176.300 -0.002 0.000 1.233 164 D CA -0.169 53.800 54.000 -0.052 0.000 0.829 164 D CB 0.094 40.855 40.800 -0.065 0.000 1.024 164 D HN 0.717 nan 8.370 nan 0.000 0.490 165 A N 0.416 123.253 122.820 0.029 0.000 1.929 165 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 165 A C 2.140 179.751 177.584 0.045 0.000 1.176 165 A CA 0.916 52.980 52.037 0.045 0.000 0.628 165 A CB -0.128 18.912 19.000 0.067 0.000 0.816 165 A HN 0.130 nan 8.150 nan 0.000 0.444 166 R N 0.265 120.794 120.500 0.049 0.000 2.105 166 R HA -0.098 4.242 4.340 -0.000 0.000 0.239 166 R C 1.943 178.266 176.300 0.040 0.000 1.135 166 R CA 2.133 58.267 56.100 0.056 0.000 0.967 166 R CB -1.025 29.307 30.300 0.053 0.000 0.861 166 R HN 0.380 nan 8.270 nan 0.000 0.442 167 G N -1.176 107.640 108.800 0.026 0.000 2.492 167 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.214 167 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.214 167 G C 1.185 176.095 174.900 0.016 0.000 1.147 167 G CA 0.558 45.671 45.100 0.021 0.000 0.809 167 G HN 0.327 nan 8.290 nan 0.000 0.533 168 V N -1.734 118.188 119.914 0.014 0.000 3.621 168 V HA 0.367 4.487 4.120 -0.000 0.000 0.263 168 V C 1.554 177.655 176.094 0.012 0.000 1.272 168 V CA 1.321 63.626 62.300 0.010 0.000 1.080 168 V CB 0.392 32.218 31.823 0.005 0.000 0.816 168 V HN 0.343 nan 8.190 nan 0.000 0.451 169 E N 0.707 120.918 120.200 0.018 0.000 2.520 169 E HA 0.557 4.907 4.350 -0.000 0.000 0.201 169 E C 0.957 177.570 176.600 0.022 0.000 0.894 169 E CA 0.595 57.005 56.400 0.018 0.000 1.161 169 E CB 1.418 31.130 29.700 0.019 0.000 1.137 169 E HN 0.634 nan 8.360 nan 0.000 0.510 170 G N 0.615 109.435 108.800 0.033 0.000 2.339 170 G HA2 0.093 4.053 3.960 -0.000 0.000 0.302 170 G HA3 0.093 4.053 3.960 -0.000 0.000 0.302 170 G C -0.441 174.496 174.900 0.061 0.000 1.425 170 G CA -0.600 44.523 45.100 0.038 0.000 0.899 170 G HN 0.048 nan 8.290 nan 0.000 0.619 171 L N 0.178 121.442 121.223 0.070 0.000 2.093 171 L HA 0.101 4.441 4.340 -0.000 0.000 0.208 171 L C 1.991 178.926 176.870 0.108 0.000 1.085 171 L CA 2.931 57.839 54.840 0.113 0.000 0.755 171 L CB -0.447 41.676 42.059 0.106 0.000 0.904 171 L HN 0.773 nan 8.230 nan 0.000 0.435 172 D N -0.633 119.800 120.400 0.054 0.000 2.117 172 D HA -0.268 4.372 4.640 -0.000 0.000 0.198 172 D C 1.924 178.228 176.300 0.008 0.000 0.982 172 D CA 1.305 55.317 54.000 0.019 0.000 0.828 172 D CB 0.234 41.035 40.800 0.002 0.000 0.967 172 D HN 0.609 nan 8.370 nan 0.000 0.464 173 E N 0.027 120.238 120.200 0.018 0.000 2.204 173 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 173 E C 1.950 178.559 176.600 0.016 0.000 0.989 173 E CA 0.957 57.358 56.400 0.003 0.000 0.824 173 E CB -0.056 29.648 29.700 0.007 0.000 0.756 173 E HN 0.282 nan 8.360 nan 0.000 0.477 174 A N 0.789 123.663 122.820 0.090 0.000 1.902 174 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 174 A C 2.145 179.852 177.584 0.205 0.000 1.181 174 A CA 1.374 53.530 52.037 0.199 0.000 0.623 174 A CB -0.558 18.636 19.000 0.323 0.000 0.818 174 A HN 0.351 nan 8.150 nan 0.000 0.443 175 I N -0.514 120.084 120.570 0.047 0.000 2.315 175 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 175 I C 2.447 178.433 176.117 -0.218 0.000 1.117 175 I CA 1.052 62.179 61.300 -0.289 0.000 1.404 175 I CB -0.406 37.399 38.000 -0.326 0.000 1.071 175 I HN 0.325 nan 8.210 nan 0.000 0.419 176 E N 1.107 121.221 120.200 -0.144 0.000 2.028 176 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 176 E C 2.284 178.748 176.600 -0.227 0.000 0.988 176 E CA 1.126 57.435 56.400 -0.151 0.000 0.799 176 E CB -0.329 29.308 29.700 -0.105 0.000 0.755 176 E HN 0.462 nan 8.360 nan 0.000 0.447 177 R N 0.711 121.053 120.500 -0.264 0.000 2.097 177 R HA -0.154 4.186 4.340 -0.000 0.000 0.236 177 R C 2.480 178.267 176.300 -0.855 0.000 1.135 177 R CA 1.498 57.251 56.100 -0.578 0.000 0.934 177 R CB -0.602 29.454 30.300 -0.408 0.000 0.846 177 R HN 0.161 nan 8.270 nan 0.000 0.431 178 A N 1.866 124.463 122.820 -0.371 0.000 1.884 178 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 178 A C 1.871 179.378 177.584 -0.128 0.000 1.197 178 A CA 2.044 54.013 52.037 -0.114 0.000 0.637 178 A CB -0.787 18.310 19.000 0.163 0.000 0.827 178 A HN 0.349 nan 8.150 nan 0.000 0.450 179 N N 0.050 118.649 118.700 -0.169 0.000 2.104 179 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 179 N C 1.907 177.364 175.510 -0.088 0.000 1.024 179 N CA 1.608 54.587 53.050 -0.118 0.000 0.853 179 N CB -0.532 37.874 38.487 -0.135 0.000 1.008 179 N HN 0.522 nan 8.380 nan 0.000 0.424 180 A N 0.505 123.233 122.820 -0.154 0.000 1.930 180 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 180 A C 1.776 179.404 177.584 0.073 0.000 1.175 180 A CA 0.903 52.894 52.037 -0.076 0.000 0.627 180 A CB -0.704 18.223 19.000 -0.123 0.000 0.815 180 A HN 0.219 nan 8.150 nan 0.000 0.443 181 Y N -0.108 120.195 120.300 0.005 0.000 2.181 181 Y HA -0.135 4.415 4.550 -0.000 0.000 0.288 181 Y C 2.660 178.559 175.900 -0.002 0.000 1.146 181 Y CA 0.473 58.577 58.100 0.006 0.000 1.164 181 Y CB -1.311 37.162 38.460 0.023 0.000 0.982 181 Y HN 0.090 nan 8.280 nan 0.000 0.515 182 V N 0.279 120.285 119.914 0.152 0.000 2.255 182 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 182 V C 2.425 178.543 176.094 0.041 0.000 1.051 182 V CA 2.350 64.693 62.300 0.072 0.000 1.018 182 V CB -0.550 31.294 31.823 0.035 0.000 0.641 182 V HN 0.183 nan 8.190 nan 0.000 0.445 183 K N 0.555 120.974 120.400 0.031 0.000 2.283 183 K HA 0.023 4.343 4.320 -0.000 0.000 0.202 183 K C 1.877 178.493 176.600 0.026 0.000 1.048 183 K CA 1.308 57.605 56.287 0.017 0.000 0.948 183 K CB -0.539 31.964 32.500 0.004 0.000 0.742 183 K HN 0.439 nan 8.250 nan 0.000 0.458 184 A N -1.041 121.810 122.820 0.052 0.000 2.066 184 A HA 0.212 4.532 4.320 -0.000 0.000 0.218 184 A C 1.578 179.175 177.584 0.022 0.000 1.157 184 A CA 1.302 53.368 52.037 0.048 0.000 0.670 184 A CB -0.195 18.856 19.000 0.085 0.000 0.804 184 A HN 0.450 nan 8.150 nan 0.000 0.453 185 G N -2.927 105.882 108.800 0.016 0.000 2.902 185 G HA2 0.300 4.260 3.960 -0.000 0.000 0.215 185 G HA3 0.300 4.260 3.960 -0.000 0.000 0.215 185 G C 0.348 175.225 174.900 -0.039 0.000 0.976 185 G CA 0.023 45.115 45.100 -0.014 0.000 0.794 185 G HN 1.256 nan 8.290 nan 0.000 0.557 186 A N 0.680 123.494 122.820 -0.010 0.000 2.511 186 A HA 0.500 4.820 4.320 -0.000 0.000 0.242 186 A C 1.021 178.558 177.584 -0.079 0.000 1.069 186 A CA 0.987 53.007 52.037 -0.028 0.000 0.763 186 A CB 0.284 19.319 19.000 0.058 0.000 1.001 186 A HN 0.164 nan 8.150 nan 0.000 0.498 187 D N 0.546 120.820 120.400 -0.210 0.000 2.327 187 D HA 0.332 4.972 4.640 -0.000 0.000 0.205 187 D C 0.595 176.833 176.300 -0.104 0.000 0.989 187 D CA 1.576 55.383 54.000 -0.322 0.000 0.873 187 D CB 0.441 40.613 40.800 -1.046 0.000 0.955 187 D HN 0.728 nan 8.370 nan 0.000 0.515 188 A N 0.442 123.264 122.820 0.005 0.000 2.606 188 A HA 0.603 4.923 4.320 -0.000 0.000 0.293 188 A C -1.445 176.238 177.584 0.165 0.000 1.082 188 A CA -0.755 51.366 52.037 0.140 0.000 0.685 188 A CB 1.398 20.556 19.000 0.264 0.000 1.284 188 A HN 0.073 nan 8.150 nan 0.000 0.408 189 I N -1.506 119.179 120.570 0.192 0.000 2.569 189 I HA 0.835 5.005 4.170 -0.000 0.000 0.296 189 I C -1.383 174.899 176.117 0.275 0.000 1.028 189 I CA -0.716 60.732 61.300 0.247 0.000 1.082 189 I CB 1.821 39.995 38.000 0.289 0.000 1.264 189 I HN 0.532 nan 8.210 nan 0.000 0.429 190 F N 8.382 128.380 119.950 0.079 0.000 2.311 190 F HA 0.711 5.238 4.527 0.000 0.000 0.371 190 F C -2.684 173.103 175.800 -0.021 0.000 1.083 190 F CA -3.632 54.376 58.000 0.013 0.000 1.113 190 F CB 0.922 39.927 39.000 0.008 0.000 1.349 190 F HN 0.329 nan 8.300 nan 0.000 0.470 191 P HA 0.139 nan 4.420 nan 0.000 0.274 191 P C -0.568 176.759 177.300 0.044 0.000 1.504 191 P CA -0.214 62.854 63.100 -0.052 0.000 1.011 191 P CB 0.646 32.008 31.700 -0.563 0.000 1.366 192 E N 4.261 124.413 120.200 -0.080 0.000 2.417 192 E HA 0.271 4.621 4.350 -0.000 0.000 0.261 192 E C 0.568 177.182 176.600 0.023 0.000 1.000 192 E CA 0.397 56.767 56.400 -0.050 0.000 0.919 192 E CB -0.361 29.209 29.700 -0.217 0.000 0.955 192 E HN 0.560 nan 8.360 nan 0.000 0.455 193 A N 4.245 127.118 122.820 0.088 0.000 2.791 193 A HA -0.212 4.108 4.320 -0.000 0.000 0.292 193 A C 0.149 177.810 177.584 0.128 0.000 1.487 193 A CA 0.682 52.780 52.037 0.102 0.000 0.760 193 A CB -2.273 16.763 19.000 0.060 0.000 1.031 193 A HN 0.552 nan 8.150 nan 0.000 0.503 194 L N -1.164 120.175 121.223 0.193 0.000 2.483 194 L HA 0.046 4.386 4.340 -0.000 0.000 0.276 194 L C 1.764 178.790 176.870 0.260 0.000 1.213 194 L CA 0.655 55.646 54.840 0.251 0.000 0.843 194 L CB 0.342 42.666 42.059 0.442 0.000 1.107 194 L HN 0.709 nan 8.230 nan 0.000 0.487 195 Q N 0.540 120.400 119.800 0.101 0.000 2.339 195 Q HA 0.019 4.359 4.340 -0.000 0.000 0.205 195 Q C 0.043 175.993 176.000 -0.084 0.000 0.925 195 Q CA 0.518 56.339 55.803 0.029 0.000 0.898 195 Q CB 0.610 29.358 28.738 0.017 0.000 1.013 195 Q HN 0.837 nan 8.270 nan 0.000 0.504 196 S N -2.496 113.025 115.700 -0.300 0.000 2.643 196 S HA 0.175 4.645 4.470 -0.000 0.000 0.270 196 S C 0.306 174.324 174.600 -0.970 0.000 1.166 196 S CA -0.743 57.193 58.200 -0.441 0.000 0.815 196 S CB 0.944 64.023 63.200 -0.201 0.000 1.139 196 S HN 0.213 nan 8.310 nan 0.000 0.472 197 E N 0.484 120.260 120.200 -0.707 0.000 2.118 197 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 197 E C 1.659 178.096 176.600 -0.272 0.000 0.992 197 E CA 1.466 57.528 56.400 -0.563 0.000 0.804 197 E CB -0.154 29.451 29.700 -0.159 0.000 0.741 197 E HN 0.672 nan 8.360 nan 0.000 0.458 198 E N 0.993 121.079 120.200 -0.190 0.000 2.085 198 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 198 E C 1.696 178.273 176.600 -0.039 0.000 0.994 198 E CA 1.548 57.902 56.400 -0.078 0.000 0.801 198 E CB -0.059 29.606 29.700 -0.057 0.000 0.743 198 E HN 0.448 nan 8.360 nan 0.000 0.453 199 E N -0.670 119.478 120.200 -0.087 0.000 2.150 199 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 199 E C 2.070 178.808 176.600 0.230 0.000 0.985 199 E CA 0.642 57.073 56.400 0.052 0.000 0.814 199 E CB -0.217 29.509 29.700 0.043 0.000 0.752 199 E HN 0.262 nan 8.360 nan 0.000 0.466 200 F N 1.548 121.555 119.950 0.095 0.000 2.051 200 F HA -0.132 4.394 4.527 -0.000 0.000 0.296 200 F C 2.398 178.207 175.800 0.015 0.000 1.122 200 F CA 1.081 59.117 58.000 0.059 0.000 1.201 200 F CB -1.048 38.015 39.000 0.106 0.000 0.978 200 F HN -0.072 nan 8.300 nan 0.000 0.472 201 R N -0.075 120.554 120.500 0.215 0.000 2.083 201 R HA -0.186 4.154 4.340 -0.000 0.000 0.237 201 R C 2.163 178.514 176.300 0.085 0.000 1.137 201 R CA 1.456 57.617 56.100 0.102 0.000 0.951 201 R CB -1.202 29.137 30.300 0.064 0.000 0.851 201 R HN 0.227 nan 8.270 nan 0.000 0.434 202 L N 0.574 121.856 121.223 0.097 0.000 2.012 202 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 202 L C 2.070 178.991 176.870 0.085 0.000 1.073 202 L CA 1.584 56.467 54.840 0.072 0.000 0.748 202 L CB -0.789 41.312 42.059 0.070 0.000 0.891 202 L HN 0.028 nan 8.230 nan 0.000 0.431 203 F N 0.478 120.441 119.950 0.022 0.000 2.102 203 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 203 F C 2.555 178.335 175.800 -0.033 0.000 1.105 203 F CA 2.141 60.147 58.000 0.010 0.000 1.239 203 F CB -0.459 38.571 39.000 0.049 0.000 0.991 203 F HN 0.364 nan 8.300 nan 0.000 0.474 204 N N -0.281 118.534 118.700 0.192 0.000 2.137 204 N HA -0.255 4.485 4.740 -0.000 0.000 0.190 204 N C 1.971 177.466 175.510 -0.026 0.000 1.017 204 N CA 1.618 54.690 53.050 0.037 0.000 0.859 204 N CB -0.217 38.240 38.487 -0.051 0.000 1.002 204 N HN 0.450 nan 8.380 nan 0.000 0.428 205 S N -0.415 115.270 115.700 -0.024 0.000 2.406 205 S HA 0.020 4.490 4.470 -0.000 0.000 0.228 205 S C 1.682 176.232 174.600 -0.083 0.000 1.020 205 S CA 0.674 58.849 58.200 -0.043 0.000 0.965 205 S CB 0.059 63.244 63.200 -0.025 0.000 0.798 205 S HN 0.125 nan 8.310 nan 0.000 0.488 206 K N 0.573 120.890 120.400 -0.140 0.000 2.393 206 K HA 0.443 4.763 4.320 -0.000 0.000 0.193 206 K C -0.473 175.963 176.600 -0.273 0.000 1.026 206 K CA -0.017 56.150 56.287 -0.201 0.000 1.064 206 K CB 0.593 32.952 32.500 -0.234 0.000 0.833 206 K HN 0.283 nan 8.250 nan 0.000 0.521 207 V N 1.887 121.632 119.914 -0.281 0.000 2.448 207 V HA 0.149 4.269 4.120 -0.000 0.000 0.295 207 V C -0.137 175.894 176.094 -0.106 0.000 1.025 207 V CA -0.953 61.190 62.300 -0.261 0.000 0.859 207 V CB 1.541 33.140 31.823 -0.373 0.000 0.988 207 V HN 0.132 nan 8.190 nan 0.000 0.431 208 N N 3.936 122.587 118.700 -0.081 0.000 2.878 208 N HA 0.451 5.191 4.740 -0.000 0.000 0.282 208 N C -0.314 175.189 175.510 -0.011 0.000 1.284 208 N CA 0.617 53.641 53.050 -0.043 0.000 1.053 208 N CB 0.004 38.465 38.487 -0.044 0.000 1.382 208 N HN 0.890 nan 8.380 nan 0.000 0.529 209 A N -0.105 122.717 122.820 0.004 0.000 2.544 209 A HA 0.503 4.823 4.320 -0.000 0.000 0.291 209 A C -2.941 174.667 177.584 0.040 0.000 1.055 209 A CA -1.087 50.969 52.037 0.030 0.000 0.651 209 A CB 0.288 19.318 19.000 0.049 0.000 1.296 209 A HN 0.192 nan 8.150 nan 0.000 0.431 210 P HA 0.467 nan 4.420 nan 0.000 0.266 210 P C -1.021 176.319 177.300 0.065 0.000 1.195 210 P CA 0.310 63.440 63.100 0.051 0.000 0.768 210 P CB 0.264 32.015 31.700 0.084 0.000 0.838 211 L N 2.614 123.852 121.223 0.025 0.000 2.346 211 L HA 0.568 4.908 4.340 -0.000 0.000 0.274 211 L C -0.244 176.694 176.870 0.114 0.000 1.007 211 L CA -1.171 53.696 54.840 0.045 0.000 0.818 211 L CB 1.659 43.635 42.059 -0.139 0.000 1.284 211 L HN 0.218 nan 8.230 nan 0.000 0.424 212 L N 2.545 123.803 121.223 0.058 0.000 2.317 212 L HA 0.841 5.181 4.340 -0.000 0.000 0.281 212 L C -0.321 176.287 176.870 -0.437 0.000 1.024 212 L CA -0.080 54.642 54.840 -0.196 0.000 0.810 212 L CB 1.571 43.437 42.059 -0.322 0.000 1.240 212 L HN 0.671 nan 8.230 nan 0.000 0.427 213 A N 3.997 126.310 122.820 -0.844 0.000 2.288 213 A HA 0.613 4.933 4.320 -0.000 0.000 0.320 213 A C -0.413 176.478 177.584 -1.155 0.000 1.217 213 A CA -0.649 50.583 52.037 -1.342 0.000 0.840 213 A CB 0.442 17.969 19.000 -2.455 0.000 1.179 213 A HN 0.813 nan 8.150 nan 0.000 0.504 217 E N 1.593 121.758 120.200 -0.059 0.000 2.373 217 E HA 0.565 4.915 4.350 -0.000 0.000 0.263 217 E C 0.009 176.496 176.600 -0.188 0.000 1.073 217 E CA -0.147 56.089 56.400 -0.274 0.000 0.894 217 E CB 0.004 29.282 29.700 -0.704 0.000 1.008 217 E HN 0.607 nan 8.360 nan 0.000 0.420 218 F N -1.081 118.985 119.950 0.193 0.000 3.084 218 F HA -0.213 4.314 4.527 0.000 0.000 0.286 218 F C 0.746 176.575 175.800 0.048 0.000 0.855 218 F CA 0.888 58.961 58.000 0.121 0.000 1.091 218 F CB -1.926 37.134 39.000 0.101 0.000 1.177 218 F HN 0.469 nan 8.300 nan 0.000 0.542 219 G N -0.278 108.568 108.800 0.075 0.000 3.107 219 G HA2 0.576 4.536 3.960 -0.000 0.000 0.232 219 G HA3 0.576 4.536 3.960 -0.000 0.000 0.232 219 G C 0.592 175.494 174.900 0.003 0.000 1.339 219 G CA -0.768 44.359 45.100 0.045 0.000 1.033 219 G HN -0.024 nan 8.290 nan 0.000 0.567 220 K N 0.130 120.538 120.400 0.013 0.000 2.505 220 K HA 0.138 4.458 4.320 -0.000 0.000 0.192 220 K C 0.151 176.760 176.600 0.015 0.000 1.025 220 K CA 0.358 56.658 56.287 0.021 0.000 1.086 220 K CB 0.091 32.617 32.500 0.043 0.000 0.840 220 K HN 0.256 nan 8.250 nan 0.000 0.514 221 T N 2.912 117.440 114.554 -0.044 0.000 2.809 221 T HA 0.345 4.695 4.350 -0.000 0.000 0.284 221 T C -2.535 172.019 174.700 -0.243 0.000 0.992 221 T CA -1.562 60.521 62.100 -0.029 0.000 0.957 221 T CB 2.266 71.153 68.868 0.030 0.000 0.942 221 T HN -0.092 nan 8.240 nan 0.000 0.439 222 P HA 0.126 nan 4.420 nan 0.000 0.271 222 P C -0.597 176.364 177.300 -0.565 0.000 1.233 222 P CA -0.343 62.469 63.100 -0.480 0.000 0.789 222 P CB 0.332 31.654 31.700 -0.630 0.000 0.951 223 Y N -0.453 119.688 120.300 -0.265 0.000 2.830 223 Y HA 0.182 4.732 4.550 -0.000 0.000 0.371 223 Y C 0.369 176.167 175.900 -0.171 0.000 1.246 223 Y CA -0.133 57.883 58.100 -0.140 0.000 1.890 223 Y CB -1.315 37.088 38.460 -0.095 0.000 1.995 223 Y HN 0.259 nan 8.280 nan 0.000 0.430 224 Y N 0.324 120.554 120.300 -0.115 0.000 2.597 224 Y HA 0.023 4.573 4.550 -0.000 0.000 0.336 224 Y C 1.268 177.015 175.900 -0.256 0.000 1.216 224 Y CA -0.324 57.548 58.100 -0.380 0.000 1.463 224 Y CB 0.645 38.445 38.460 -1.099 0.000 1.303 224 Y HN 0.322 nan 8.280 nan 0.000 0.576 225 S N 1.478 117.185 115.700 0.011 0.000 2.614 225 S HA 0.357 4.827 4.470 -0.000 0.000 0.265 225 S C 1.171 175.844 174.600 0.122 0.000 1.303 225 S CA -0.482 57.773 58.200 0.090 0.000 1.000 225 S CB 1.396 64.640 63.200 0.072 0.000 0.935 225 S HN 0.859 nan 8.310 nan 0.000 0.551 226 A N 0.806 123.775 122.820 0.249 0.000 1.908 226 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 226 A C 2.084 179.787 177.584 0.199 0.000 1.181 226 A CA 1.964 54.185 52.037 0.306 0.000 0.627 226 A CB -1.242 17.914 19.000 0.261 0.000 0.818 226 A HN 0.901 nan 8.150 nan 0.000 0.445 227 E N 0.074 120.345 120.200 0.118 0.000 2.150 227 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 227 E C 1.903 178.537 176.600 0.057 0.000 0.985 227 E CA 1.458 57.906 56.400 0.080 0.000 0.814 227 E CB -0.222 29.512 29.700 0.056 0.000 0.752 227 E HN 0.750 nan 8.360 nan 0.000 0.466 228 E N -1.032 119.171 120.200 0.006 0.000 2.072 228 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 228 E C 1.879 178.421 176.600 -0.097 0.000 0.982 228 E CA 0.715 57.072 56.400 -0.072 0.000 0.803 228 E CB -0.236 29.395 29.700 -0.116 0.000 0.755 228 E HN 0.320 nan 8.360 nan 0.000 0.453 229 F N 1.080 121.011 119.950 -0.032 0.000 2.161 229 F HA -0.248 4.279 4.527 -0.000 0.000 0.300 229 F C 2.451 178.326 175.800 0.125 0.000 1.089 229 F CA 0.683 58.658 58.000 -0.043 0.000 1.282 229 F CB -0.115 38.754 39.000 -0.218 0.000 1.010 229 F HN 0.072 nan 8.300 nan 0.000 0.485 230 A N -0.148 122.819 122.820 0.246 0.000 1.898 230 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 230 A C 1.210 178.863 177.584 0.114 0.000 1.181 230 A CA 1.008 53.142 52.037 0.162 0.000 0.620 230 A CB -0.718 18.346 19.000 0.106 0.000 0.819 230 A HN 0.256 nan 8.150 nan 0.000 0.442 234 F N 2.209 122.136 119.950 -0.038 0.000 2.389 234 F HA 0.649 5.176 4.527 -0.000 0.000 0.337 234 F C 0.957 176.713 175.800 -0.073 0.000 1.112 234 F CA -0.091 57.851 58.000 -0.096 0.000 1.192 234 F CB 1.055 39.937 39.000 -0.195 0.000 1.185 234 F HN -0.027 nan 8.300 nan 0.000 0.552 238 I N 3.623 123.681 120.570 -0.853 0.000 2.664 238 I HA 0.695 4.865 4.170 -0.000 0.000 0.308 238 I C -1.158 174.407 176.117 -0.921 0.000 0.984 238 I CA -0.574 60.257 61.300 -0.782 0.000 1.213 238 I CB 1.814 39.242 38.000 -0.952 0.000 1.379 238 I HN 0.668 nan 8.210 nan 0.000 0.501 239 Y N 3.293 123.442 120.300 -0.252 0.000 2.748 239 Y HA 0.388 4.938 4.550 -0.000 0.000 0.359 239 Y C -2.181 173.683 175.900 -0.060 0.000 1.030 239 Y CA -1.740 56.275 58.100 -0.141 0.000 1.169 239 Y CB 0.561 38.948 38.460 -0.121 0.000 1.127 239 Y HN 0.476 nan 8.280 nan 0.000 0.644 240 P HA -0.103 nan 4.420 nan 0.000 0.217 240 P C 1.113 178.554 177.300 0.236 0.000 1.154 240 P CA 1.122 64.364 63.100 0.237 0.000 0.841 240 P CB 0.564 32.403 31.700 0.232 0.000 0.788 241 V N -1.593 118.416 119.914 0.158 0.000 3.643 241 V HA 0.006 4.126 4.120 -0.000 0.000 0.280 241 V C 1.974 178.123 176.094 0.092 0.000 1.351 241 V CA 1.000 63.375 62.300 0.125 0.000 1.073 241 V CB -1.288 30.602 31.823 0.113 0.000 0.863 241 V HN 0.090 nan 8.190 nan 0.000 0.436 242 T N 1.610 116.224 114.554 0.099 0.000 2.653 242 T HA -0.270 4.080 4.350 -0.000 0.000 0.268 242 T C 2.217 176.945 174.700 0.047 0.000 1.035 242 T CA 2.279 64.419 62.100 0.067 0.000 1.154 242 T CB -0.396 68.508 68.868 0.059 0.000 0.862 242 T HN 0.727 nan 8.240 nan 0.000 0.441 243 S N 1.742 117.491 115.700 0.081 0.000 2.370 243 S HA -0.106 4.364 4.470 -0.000 0.000 0.226 243 S C 2.026 176.646 174.600 0.033 0.000 1.033 243 S CA 1.198 59.472 58.200 0.124 0.000 1.011 243 S CB -0.767 62.604 63.200 0.285 0.000 0.852 243 S HN 0.324 nan 8.310 nan 0.000 0.457 244 L N 1.708 122.866 121.223 -0.107 0.000 2.109 244 L HA 0.135 4.475 4.340 -0.000 0.000 0.207 244 L C 2.743 179.527 176.870 -0.143 0.000 1.086 244 L CA 1.288 55.948 54.840 -0.300 0.000 0.760 244 L CB -0.461 41.395 42.059 -0.338 0.000 0.910 244 L HN 0.155 nan 8.230 nan 0.000 0.437 245 R N -0.393 120.081 120.500 -0.042 0.000 2.096 245 R HA -0.151 4.189 4.340 -0.000 0.000 0.240 245 R C 2.149 178.431 176.300 -0.029 0.000 1.139 245 R CA 2.002 58.108 56.100 0.010 0.000 0.952 245 R CB -1.165 29.189 30.300 0.090 0.000 0.854 245 R HN 0.539 nan 8.270 nan 0.000 0.436 246 V N -2.219 117.668 119.914 -0.044 0.000 2.719 246 V HA 0.101 4.221 4.120 -0.000 0.000 0.252 246 V C 2.315 178.313 176.094 -0.160 0.000 1.065 246 V CA 1.354 63.614 62.300 -0.067 0.000 1.086 246 V CB -0.667 31.133 31.823 -0.037 0.000 0.700 246 V HN 0.170 nan 8.190 nan 0.000 0.467 247 A N 1.080 123.770 122.820 -0.217 0.000 1.873 247 A HA 0.129 4.449 4.320 -0.000 0.000 0.215 247 A C 2.525 179.591 177.584 -0.862 0.000 1.186 247 A CA 2.211 53.976 52.037 -0.453 0.000 0.616 247 A CB -1.147 17.668 19.000 -0.309 0.000 0.823 247 A HN 0.894 nan 8.150 nan 0.000 0.442 248 A N -0.425 122.081 122.820 -0.524 0.000 1.892 248 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 248 A C 2.180 179.636 177.584 -0.213 0.000 1.188 248 A CA 2.092 53.926 52.037 -0.339 0.000 0.631 248 A CB -0.451 18.497 19.000 -0.088 0.000 0.822 248 A HN 0.329 nan 8.150 nan 0.000 0.447 249 K N -0.278 120.028 120.400 -0.156 0.000 2.148 249 K HA -0.009 4.311 4.320 -0.000 0.000 0.204 249 K C 2.172 178.727 176.600 -0.075 0.000 1.050 249 K CA 1.260 57.507 56.287 -0.067 0.000 0.942 249 K CB -0.497 31.979 32.500 -0.041 0.000 0.724 249 K HN 0.419 nan 8.250 nan 0.000 0.446 250 A N 0.274 122.997 122.820 -0.161 0.000 1.930 250 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 250 A C 1.912 179.450 177.584 -0.076 0.000 1.175 250 A CA 1.094 53.054 52.037 -0.128 0.000 0.627 250 A CB -0.631 18.277 19.000 -0.153 0.000 0.815 250 A HN 0.228 nan 8.150 nan 0.000 0.443 251 Y N 0.035 120.267 120.300 -0.113 0.000 2.097 251 Y HA -0.210 4.340 4.550 -0.000 0.000 0.282 251 Y C 2.390 178.240 175.900 -0.083 0.000 1.152 251 Y CA 0.983 58.943 58.100 -0.233 0.000 1.136 251 Y CB -1.167 37.356 38.460 0.105 0.000 0.975 251 Y HN 0.586 nan 8.280 nan 0.000 0.498 252 E N 0.128 120.465 120.200 0.229 0.000 2.058 252 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 252 E C 1.806 178.482 176.600 0.127 0.000 0.997 252 E CA 1.540 58.063 56.400 0.206 0.000 0.801 252 E CB -0.049 29.723 29.700 0.120 0.000 0.746 252 E HN 0.382 nan 8.360 nan 0.000 0.450 253 N N 0.270 118.998 118.700 0.047 0.000 2.135 253 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 253 N C 1.804 177.317 175.510 0.005 0.000 1.027 253 N CA 1.056 54.118 53.050 0.021 0.000 0.849 253 N CB -0.487 37.997 38.487 -0.004 0.000 1.002 253 N HN 0.094 nan 8.380 nan 0.000 0.425 254 V N 0.417 120.292 119.914 -0.066 0.000 2.453 254 V HA -0.122 3.998 4.120 -0.000 0.000 0.247 254 V C 1.646 177.717 176.094 -0.040 0.000 1.048 254 V CA 1.236 63.473 62.300 -0.104 0.000 1.049 254 V CB -0.465 31.232 31.823 -0.211 0.000 0.672 254 V HN 0.014 nan 8.190 nan 0.000 0.457 255 F N 0.853 120.837 119.950 0.058 0.000 2.146 255 F HA -0.096 4.431 4.527 0.000 0.000 0.298 255 F C 2.619 178.435 175.800 0.026 0.000 1.096 255 F CA 1.948 59.970 58.000 0.037 0.000 1.275 255 F CB -1.530 37.495 39.000 0.041 0.000 1.008 255 F HN 0.123 nan 8.300 nan 0.000 0.480 256 T N 0.716 115.397 114.554 0.213 0.000 2.746 256 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 256 T C 2.083 176.836 174.700 0.088 0.000 1.039 256 T CA 1.255 63.429 62.100 0.122 0.000 1.142 256 T CB -0.643 68.278 68.868 0.088 0.000 0.866 256 T HN 0.107 nan 8.240 nan 0.000 0.444 257 L N 1.031 122.298 121.223 0.074 0.000 2.012 257 L HA -0.035 4.305 4.340 -0.000 0.000 0.210 257 L C 2.122 179.026 176.870 0.057 0.000 1.073 257 L CA 1.692 56.561 54.840 0.049 0.000 0.748 257 L CB -0.540 41.535 42.059 0.028 0.000 0.891 257 L HN 0.297 nan 8.230 nan 0.000 0.431 258 I N -1.028 119.593 120.570 0.084 0.000 2.353 258 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 258 I C 2.402 178.564 176.117 0.075 0.000 1.119 258 I CA 0.883 62.234 61.300 0.085 0.000 1.417 258 I CB -0.382 37.696 38.000 0.130 0.000 1.078 258 I HN 0.210 nan 8.210 nan 0.000 0.421 259 K N 1.607 122.059 120.400 0.086 0.000 2.057 259 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 259 K C 1.685 178.308 176.600 0.038 0.000 1.049 259 K CA 1.734 58.054 56.287 0.056 0.000 0.931 259 K CB -0.065 32.467 32.500 0.054 0.000 0.714 259 K HN 0.383 nan 8.250 nan 0.000 0.440 260 E N -1.847 118.377 120.200 0.040 0.000 2.460 260 E HA 0.063 4.413 4.350 -0.000 0.000 0.200 260 E C 1.014 177.628 176.600 0.024 0.000 1.011 260 E CA 0.507 56.925 56.400 0.028 0.000 0.912 260 E CB 0.661 30.378 29.700 0.028 0.000 0.953 260 E HN 0.143 nan 8.360 nan 0.000 0.494 261 T N -0.882 113.688 114.554 0.027 0.000 3.023 261 T HA 0.135 4.485 4.350 -0.000 0.000 0.249 261 T C 1.374 176.086 174.700 0.020 0.000 1.050 261 T CA 0.738 62.851 62.100 0.021 0.000 1.088 261 T CB 0.621 69.501 68.868 0.021 0.000 0.946 261 T HN 0.377 nan 8.240 nan 0.000 0.480 262 G N 1.297 110.112 108.800 0.025 0.000 2.176 262 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.253 262 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.253 262 G C 0.243 175.158 174.900 0.025 0.000 0.979 262 G CA 0.472 45.586 45.100 0.023 0.000 0.641 262 G HN 0.838 nan 8.290 nan 0.000 0.530 263 S N -0.907 114.809 115.700 0.027 0.000 2.565 263 S HA 0.551 5.021 4.470 -0.000 0.000 0.269 263 S C 0.400 175.014 174.600 0.023 0.000 1.153 263 S CA 0.549 58.764 58.200 0.024 0.000 0.835 263 S CB 1.500 64.709 63.200 0.016 0.000 1.122 263 S HN 0.809 nan 8.310 nan 0.000 0.462 264 Q N 2.003 121.814 119.800 0.019 0.000 2.220 264 Q HA 0.236 4.576 4.340 -0.000 0.000 0.205 264 Q C 0.458 176.460 176.000 0.004 0.000 0.865 264 Q CA 0.002 55.812 55.803 0.011 0.000 0.960 264 Q CB -0.226 28.517 28.738 0.008 0.000 1.097 264 Q HN 0.710 nan 8.270 nan 0.000 0.493 265 K N 1.108 121.512 120.400 0.006 0.000 2.113 265 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 265 K C 0.841 177.441 176.600 0.000 0.000 1.047 265 K CA 1.740 58.029 56.287 0.003 0.000 0.928 265 K CB 0.055 32.557 32.500 0.004 0.000 0.716 265 K HN 0.172 nan 8.250 nan 0.000 0.446 266 D N -0.162 120.239 120.400 0.001 0.000 2.349 266 D HA 0.033 4.673 4.640 -0.000 0.000 0.224 266 D C 0.818 177.116 176.300 -0.004 0.000 1.029 266 D CA 0.496 54.496 54.000 -0.000 0.000 0.879 266 D CB 0.426 41.227 40.800 0.002 0.000 0.906 266 D HN 0.283 nan 8.370 nan 0.000 0.528 267 A N -0.099 122.717 122.820 -0.006 0.000 2.470 267 A HA 0.138 4.458 4.320 -0.000 0.000 0.251 267 A C 1.655 179.232 177.584 -0.011 0.000 1.245 267 A CA -0.200 51.830 52.037 -0.012 0.000 0.932 267 A CB 0.099 19.087 19.000 -0.021 0.000 1.037 267 A HN 0.035 nan 8.150 nan 0.000 0.522 268 L N 0.125 121.344 121.223 -0.008 0.000 2.081 268 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 268 L C 2.433 179.299 176.870 -0.006 0.000 1.080 268 L CA 2.252 57.088 54.840 -0.006 0.000 0.754 268 L CB -0.689 41.367 42.059 -0.005 0.000 0.893 268 L HN 0.331 nan 8.230 nan 0.000 0.433 269 S N -1.168 114.528 115.700 -0.007 0.000 2.522 269 S HA 0.019 4.489 4.470 -0.000 0.000 0.227 269 S C 0.806 175.403 174.600 -0.007 0.000 0.986 269 S CA 0.099 58.295 58.200 -0.006 0.000 0.929 269 S CB -0.322 62.874 63.200 -0.006 0.000 0.769 269 S HN 0.464 nan 8.310 nan 0.000 0.529 273 T N 0.729 115.293 114.554 0.018 0.000 2.828 273 T HA 0.346 4.696 4.350 -0.000 0.000 0.290 273 T C 1.139 175.851 174.700 0.021 0.000 1.019 273 T CA -0.585 61.522 62.100 0.012 0.000 1.031 273 T CB 0.891 69.761 68.868 0.003 0.000 1.001 273 T HN 0.666 nan 8.240 nan 0.000 0.531 274 R N 0.242 120.748 120.500 0.010 0.000 2.120 274 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 274 R C 2.697 179.020 176.300 0.037 0.000 1.123 274 R CA 1.272 57.382 56.100 0.017 0.000 0.975 274 R CB -0.589 29.705 30.300 -0.010 0.000 0.866 274 R HN 0.647 nan 8.270 nan 0.000 0.446 275 S N 0.418 116.123 115.700 0.007 0.000 2.387 275 S HA -0.094 4.376 4.470 -0.000 0.000 0.226 275 S C 1.827 176.473 174.600 0.076 0.000 1.026 275 S CA 0.876 59.075 58.200 -0.002 0.000 0.972 275 S CB 0.065 63.232 63.200 -0.055 0.000 0.814 275 S HN 0.191 nan 8.310 nan 0.000 0.477 276 E N 0.907 121.144 120.200 0.061 0.000 2.158 276 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 276 E C 2.003 178.661 176.600 0.097 0.000 0.982 276 E CA 0.436 56.879 56.400 0.073 0.000 0.823 276 E CB -0.365 29.363 29.700 0.046 0.000 0.766 276 E HN 0.465 nan 8.360 nan 0.000 0.468 277 L N 0.359 121.639 121.223 0.094 0.000 1.976 277 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 277 L C 2.395 179.351 176.870 0.143 0.000 1.071 277 L CA 2.020 56.919 54.840 0.099 0.000 0.746 277 L CB -1.306 40.800 42.059 0.079 0.000 0.890 277 L HN 0.167 nan 8.230 nan 0.000 0.432 278 Y N 0.477 120.789 120.300 0.019 0.000 2.096 278 Y HA -0.339 4.211 4.550 -0.000 0.000 0.278 278 Y C 2.436 178.396 175.900 0.100 0.000 1.192 278 Y CA 2.361 60.479 58.100 0.030 0.000 1.143 278 Y CB -0.153 38.269 38.460 -0.064 0.000 0.963 278 Y HN 0.386 nan 8.280 nan 0.000 0.505 279 E N -0.405 120.009 120.200 0.355 0.000 2.023 279 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 279 E C 2.174 178.852 176.600 0.129 0.000 1.003 279 E CA 2.106 58.651 56.400 0.243 0.000 0.809 279 E CB -0.691 29.115 29.700 0.177 0.000 0.755 279 E HN 0.519 nan 8.360 nan 0.000 0.449 280 T N 2.390 117.009 114.554 0.109 0.000 2.788 280 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 280 T C 2.039 176.787 174.700 0.080 0.000 1.044 280 T CA 1.410 63.560 62.100 0.084 0.000 1.139 280 T CB -0.309 68.603 68.868 0.073 0.000 0.867 280 T HN 0.349 nan 8.240 nan 0.000 0.454 281 I N -1.074 119.544 120.570 0.080 0.000 3.564 281 I HA 0.288 4.458 4.170 -0.000 0.000 0.294 281 I C 0.344 176.548 176.117 0.145 0.000 1.289 281 I CA -0.125 61.226 61.300 0.086 0.000 1.325 281 I CB -0.393 37.637 38.000 0.051 0.000 1.039 281 I HN -0.052 nan 8.210 nan 0.000 0.474 282 S N 0.443 116.213 115.700 0.117 0.000 3.749 282 S HA -0.267 4.203 4.470 -0.000 0.000 0.348 282 S C 0.672 175.411 174.600 0.233 0.000 1.045 282 S CA 0.890 59.177 58.200 0.145 0.000 1.051 282 S CB -2.316 60.961 63.200 0.128 0.000 0.898 282 S HN 0.814 nan 8.310 nan 0.000 0.472 283 Y N 0.885 121.095 120.300 -0.151 0.000 2.315 283 Y HA -0.230 4.320 4.550 -0.000 0.000 0.288 283 Y C 2.319 178.176 175.900 -0.072 0.000 1.154 283 Y CA 2.254 60.216 58.100 -0.231 0.000 1.229 283 Y CB -0.080 37.922 38.460 -0.764 0.000 0.980 283 Y HN 0.742 nan 8.280 nan 0.000 0.540 284 H N -0.238 118.816 119.070 -0.027 0.000 2.321 284 H HA -0.183 4.373 4.556 -0.000 0.000 0.300 284 H C 1.457 176.849 175.328 0.106 0.000 1.087 284 H CA 1.762 57.901 56.048 0.151 0.000 1.319 284 H CB -0.004 29.873 29.762 0.191 0.000 1.379 284 H HN 0.372 nan 8.280 nan 0.000 0.501 285 D N 0.134 120.560 120.400 0.044 0.000 2.172 285 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 285 D C 2.045 178.171 176.300 -0.291 0.000 0.999 285 D CA 1.172 55.065 54.000 -0.179 0.000 0.856 285 D CB -0.604 40.030 40.800 -0.277 0.000 0.934 285 D HN 0.400 nan 8.370 nan 0.000 0.453 286 F N 0.406 120.258 119.950 -0.162 0.000 2.234 286 F HA -0.019 4.508 4.527 0.000 0.000 0.296 286 F C 2.420 178.127 175.800 -0.155 0.000 1.089 286 F CA 0.455 58.343 58.000 -0.188 0.000 1.343 286 F CB -0.204 38.611 39.000 -0.309 0.000 1.040 286 F HN -0.147 nan 8.300 nan 0.000 0.498 287 E N 1.163 121.399 120.200 0.059 0.000 2.051 287 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 287 E C 1.842 178.407 176.600 -0.058 0.000 0.991 287 E CA 1.863 58.285 56.400 0.037 0.000 0.799 287 E CB -0.280 29.490 29.700 0.118 0.000 0.748 287 E HN 0.459 nan 8.360 nan 0.000 0.449 288 E N -0.148 119.948 120.200 -0.175 0.000 2.106 288 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 288 E C 2.143 178.678 176.600 -0.107 0.000 0.984 288 E CA 0.966 57.262 56.400 -0.173 0.000 0.806 288 E CB -0.242 29.310 29.700 -0.247 0.000 0.750 288 E HN 0.241 nan 8.360 nan 0.000 0.458 289 L N 1.926 123.079 121.223 -0.116 0.000 1.976 289 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 289 L C 2.026 178.866 176.870 -0.050 0.000 1.071 289 L CA 2.327 57.110 54.840 -0.095 0.000 0.746 289 L CB -0.594 41.385 42.059 -0.133 0.000 0.890 289 L HN -0.024 nan 8.230 nan 0.000 0.432 290 D N -1.358 119.027 120.400 -0.026 0.000 2.106 290 D HA -0.222 4.418 4.640 -0.000 0.000 0.191 290 D C 1.855 178.153 176.300 -0.004 0.000 0.997 290 D CA 2.176 56.175 54.000 -0.003 0.000 0.834 290 D CB -0.157 40.654 40.800 0.018 0.000 0.956 290 D HN 0.462 nan 8.370 nan 0.000 0.448 291 T N -1.273 113.277 114.554 -0.007 0.000 2.942 291 T HA 0.054 4.404 4.350 -0.000 0.000 0.265 291 T C 1.861 176.556 174.700 -0.009 0.000 1.062 291 T CA 1.040 63.140 62.100 -0.001 0.000 1.139 291 T CB -0.573 68.297 68.868 0.005 0.000 0.883 291 T HN 0.311 nan 8.240 nan 0.000 0.468 292 G N 1.384 110.171 108.800 -0.022 0.000 2.432 292 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.219 292 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.219 292 G C 1.404 176.294 174.900 -0.016 0.000 1.135 292 G CA 0.288 45.375 45.100 -0.022 0.000 0.767 292 G HN 0.485 nan 8.290 nan 0.000 0.550 293 I N 1.125 121.685 120.570 -0.017 0.000 3.111 293 I HA 0.007 4.176 4.170 -0.000 0.000 0.272 293 I C 2.913 179.026 176.117 -0.006 0.000 1.268 293 I CA 0.492 61.785 61.300 -0.013 0.000 1.467 293 I CB 0.051 38.043 38.000 -0.014 0.000 1.087 293 I HN 0.254 nan 8.210 nan 0.000 0.467 294 A N 1.469 124.288 122.820 -0.003 0.000 2.067 294 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 294 A C 1.251 178.836 177.584 0.002 0.000 1.156 294 A CA 0.141 52.179 52.037 0.002 0.000 0.683 294 A CB -0.404 18.600 19.000 0.006 0.000 0.808 294 A HN 0.479 nan 8.150 nan 0.000 0.455 295 K N 2.050 122.451 120.400 0.000 0.000 2.320 295 K HA 0.093 4.413 4.320 -0.000 0.000 0.273 295 K C -0.414 176.186 176.600 0.000 0.000 1.146 295 K CA 0.377 56.664 56.287 0.001 0.000 1.144 295 K CB -0.583 31.917 32.500 -0.001 0.000 0.878 295 K HN 0.177 nan 8.250 nan 0.000 0.458 296 T N 0.000 114.555 114.554 0.002 0.000 3.816 296 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 296 T CA 0.000 62.101 62.100 0.001 0.000 1.349 296 T CB 0.000 68.869 68.868 0.002 0.000 0.612 296 T HN 0.000 nan 8.240 nan 0.000 0.658