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 3ora_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARYLGPKLKL SRREGTDLFL KSGVRAIDTK CKIEQAPGQH GARKPRLSDY DATA SEQUENCE GVQLREKQKV RRIYGVLERQ FRNYYKEAAR LKGNTGENLL ALLEGRLDNV DATA SEQUENCE VYRMGFGATR AEARQLVSHK AIMVNGRVVN IASYQVSPND VVSIREKAKK DATA SEQUENCE QSRVKAALEL AEQREKPTWL EVDAGKMEGT FKRKPERSDL SADINEHLIV DATA SEQUENCE ELYSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.623 177.584 0.065 0.000 1.274 1 A CA 0.000 52.067 52.037 0.049 0.000 0.836 1 A CB 0.000 19.023 19.000 0.038 0.000 0.831 2 R N 0.676 121.214 120.500 0.063 0.000 2.740 2 R HA 0.102 4.442 4.340 -0.000 0.000 0.263 2 R C 1.160 177.519 176.300 0.098 0.000 0.997 2 R CA 0.872 57.023 56.100 0.084 0.000 1.108 2 R CB -0.095 30.242 30.300 0.063 0.000 0.969 2 R HN 0.917 nan 8.270 nan 0.000 0.431 3 Y N 3.118 123.429 120.300 0.019 0.000 2.089 3 Y HA -0.221 4.329 4.550 -0.000 0.000 0.282 3 Y C 1.286 177.192 175.900 0.010 0.000 1.139 3 Y CA 2.315 60.422 58.100 0.012 0.000 1.123 3 Y CB 0.158 38.622 38.460 0.007 0.000 0.980 3 Y HN 0.593 nan 8.280 nan 0.000 0.493 4 L N -1.994 119.138 121.223 -0.152 0.000 3.570 4 L HA -0.299 4.040 4.340 -0.000 0.000 0.382 4 L C 1.413 178.057 176.870 -0.377 0.000 0.698 4 L CA 0.656 55.362 54.840 -0.223 0.000 2.990 4 L CB -2.229 39.715 42.059 -0.192 0.000 0.731 4 L HN 0.524 nan 8.230 nan 0.000 0.725 5 G N 1.095 109.262 108.800 -1.056 0.000 2.661 5 G HA2 0.291 4.251 3.960 -0.000 0.000 0.272 5 G HA3 0.291 4.251 3.960 -0.000 0.000 0.272 5 G C -2.208 172.710 174.900 0.030 0.000 1.296 5 G CA -0.099 44.643 45.100 -0.596 0.000 0.998 5 G HN 0.192 nan 8.290 nan 0.000 0.553 6 P HA 0.180 nan 4.420 nan 0.000 0.269 6 P C -0.236 177.212 177.300 0.247 0.000 1.215 6 P CA 0.070 63.262 63.100 0.154 0.000 0.780 6 P CB 1.294 33.047 31.700 0.088 0.000 0.898 7 K N 1.024 121.506 120.400 0.136 0.000 2.399 7 K HA 0.109 4.429 4.320 -0.000 0.000 0.196 7 K C 1.803 178.401 176.600 -0.004 0.000 1.117 7 K CA -0.037 56.292 56.287 0.069 0.000 0.965 7 K CB -0.124 32.416 32.500 0.067 0.000 0.983 7 K HN 0.182 nan 8.250 nan 0.000 0.531 8 L N 2.532 123.759 121.223 0.006 0.000 2.017 8 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 8 L C 1.982 178.836 176.870 -0.028 0.000 1.073 8 L CA 1.738 56.567 54.840 -0.017 0.000 0.745 8 L CB -0.894 41.160 42.059 -0.008 0.000 0.894 8 L HN 0.168 nan 8.230 nan 0.000 0.432 9 K N -0.754 119.642 120.400 -0.007 0.000 2.008 9 K HA -0.318 4.002 4.320 -0.000 0.000 0.231 9 K C 1.944 178.517 176.600 -0.045 0.000 1.031 9 K CA 2.274 58.555 56.287 -0.011 0.000 0.995 9 K CB -0.576 31.937 32.500 0.023 0.000 0.747 9 K HN 0.075 nan 8.250 nan 0.000 0.447 10 L N 0.982 122.158 121.223 -0.080 0.000 1.997 10 L HA -0.333 4.007 4.340 -0.000 0.000 0.227 10 L C 2.500 179.306 176.870 -0.107 0.000 1.087 10 L CA 2.031 56.794 54.840 -0.128 0.000 0.797 10 L CB -1.219 40.709 42.059 -0.218 0.000 0.902 10 L HN 0.242 nan 8.230 nan 0.000 0.441 11 S N -1.123 114.513 115.700 -0.106 0.000 2.365 11 S HA -0.301 4.169 4.470 -0.000 0.000 0.221 11 S C 2.006 176.555 174.600 -0.085 0.000 1.037 11 S CA 1.616 59.751 58.200 -0.109 0.000 1.060 11 S CB -0.470 62.658 63.200 -0.120 0.000 0.974 11 S HN 0.308 nan 8.310 nan 0.000 0.427 12 R N 0.850 121.310 120.500 -0.066 0.000 2.191 12 R HA -0.284 4.056 4.340 -0.000 0.000 0.248 12 R C 2.523 178.796 176.300 -0.045 0.000 1.127 12 R CA 2.240 58.311 56.100 -0.048 0.000 0.943 12 R CB -0.290 29.990 30.300 -0.034 0.000 0.891 12 R HN 0.265 nan 8.270 nan 0.000 0.439 13 R N 0.994 121.466 120.500 -0.046 0.000 2.073 13 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 13 R C 1.518 177.788 176.300 -0.050 0.000 1.134 13 R CA 2.118 58.193 56.100 -0.042 0.000 0.952 13 R CB -0.338 29.936 30.300 -0.044 0.000 0.850 13 R HN 0.292 nan 8.270 nan 0.000 0.433 14 E N -0.255 119.907 120.200 -0.064 0.000 2.511 14 E HA 0.077 4.427 4.350 -0.000 0.000 0.196 14 E C 0.666 177.230 176.600 -0.060 0.000 1.066 14 E CA 0.776 57.137 56.400 -0.066 0.000 0.871 14 E CB 0.006 29.659 29.700 -0.078 0.000 0.863 14 E HN 0.640 nan 8.360 nan 0.000 0.520 15 G N 1.875 110.640 108.800 -0.058 0.000 2.273 15 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.280 15 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.280 15 G C 0.130 174.993 174.900 -0.063 0.000 1.047 15 G CA 0.998 46.066 45.100 -0.052 0.000 0.869 15 G HN 0.266 nan 8.290 nan 0.000 0.502 16 T N -1.100 113.401 114.554 -0.088 0.000 2.821 16 T HA 0.434 4.784 4.350 -0.000 0.000 0.306 16 T C -1.267 173.321 174.700 -0.187 0.000 1.313 16 T CA -0.697 61.333 62.100 -0.117 0.000 1.012 16 T CB 2.012 70.818 68.868 -0.102 0.000 1.298 16 T HN 0.089 nan 8.240 nan 0.000 0.502 17 D N 1.188 121.421 120.400 -0.278 0.000 2.343 17 D HA 0.228 4.867 4.640 -0.000 0.000 0.255 17 D C 0.442 176.324 176.300 -0.697 0.000 1.187 17 D CA -0.121 53.598 54.000 -0.468 0.000 0.875 17 D CB 0.724 41.189 40.800 -0.558 0.000 1.136 17 D HN 0.405 nan 8.370 nan 0.000 0.469 18 L N 3.642 124.572 121.223 -0.489 0.000 2.640 18 L HA 0.185 4.524 4.340 -0.000 0.000 0.230 18 L C 0.663 177.425 176.870 -0.179 0.000 1.123 18 L CA -0.174 54.473 54.840 -0.321 0.000 0.900 18 L CB -0.119 41.849 42.059 -0.151 0.000 1.146 18 L HN 0.506 nan 8.230 nan 0.000 0.484 19 F N -2.020 117.906 119.950 -0.039 0.000 2.748 19 F HA -0.282 4.245 4.527 -0.000 0.000 0.370 19 F C 0.762 176.515 175.800 -0.078 0.000 0.620 19 F CA -0.219 57.760 58.000 -0.035 0.000 1.233 19 F CB -1.920 37.067 39.000 -0.023 0.000 1.708 19 F HN -0.077 nan 8.300 nan 0.000 0.298 20 L N 0.617 121.853 121.223 0.022 0.000 2.479 20 L HA 0.071 4.411 4.340 -0.000 0.000 0.270 20 L C 1.344 178.230 176.870 0.025 0.000 1.236 20 L CA -0.117 54.716 54.840 -0.012 0.000 0.823 20 L CB 0.026 42.059 42.059 -0.043 0.000 1.098 20 L HN 0.189 nan 8.230 nan 0.000 0.500 21 K N 0.695 121.113 120.400 0.030 0.000 4.040 21 K HA -0.194 4.126 4.320 -0.000 0.000 0.279 21 K C -0.444 176.199 176.600 0.070 0.000 0.890 21 K CA 0.492 56.806 56.287 0.044 0.000 0.782 21 K CB -0.557 31.959 32.500 0.028 0.000 1.613 21 K HN 0.681 nan 8.250 nan 0.000 0.440 22 S N 0.800 116.562 115.700 0.103 0.000 2.739 22 S HA 0.876 5.346 4.470 -0.000 0.000 0.306 22 S C -0.081 174.589 174.600 0.117 0.000 1.115 22 S CA 0.252 58.541 58.200 0.149 0.000 0.985 22 S CB 1.637 64.980 63.200 0.239 0.000 1.133 22 S HN 1.327 nan 8.310 nan 0.000 0.541 23 G N -0.019 108.851 108.800 0.117 0.000 2.755 23 G HA2 0.247 4.207 3.960 -0.000 0.000 0.686 23 G HA3 0.247 4.207 3.960 -0.000 0.000 0.686 23 G C -0.005 174.932 174.900 0.062 0.000 1.427 23 G CA -0.365 44.781 45.100 0.075 0.000 0.873 23 G HN 2.327 nan 8.290 nan 0.000 0.580 24 V N 0.042 119.984 119.914 0.046 0.000 3.845 24 V HA -0.218 3.901 4.120 -0.000 0.000 0.547 24 V C 1.525 177.641 176.094 0.037 0.000 0.686 24 V CA 2.166 64.487 62.300 0.036 0.000 2.113 24 V CB -1.069 30.772 31.823 0.030 0.000 2.501 24 V HN 3.001 nan 8.190 nan 0.000 0.522 25 R N 1.668 122.185 120.500 0.028 0.000 3.691 25 R HA -0.273 4.067 4.340 -0.000 0.000 0.495 25 R C 1.631 177.947 176.300 0.027 0.000 0.244 25 R CA 3.783 59.898 56.100 0.024 0.000 1.515 25 R CB -1.783 28.530 30.300 0.022 0.000 0.879 25 R HN 3.016 nan 8.270 nan 0.000 0.595 26 A N -0.453 122.383 122.820 0.026 0.000 5.668 26 A HA -0.275 4.045 4.320 -0.000 0.000 0.317 26 A C 0.581 178.174 177.584 0.015 0.000 1.826 26 A CA 1.453 53.504 52.037 0.022 0.000 0.735 26 A CB -1.660 17.366 19.000 0.044 0.000 1.336 26 A HN 1.168 nan 8.150 nan 0.000 0.396 27 I N -0.647 119.931 120.570 0.014 0.000 4.891 27 I HA -0.269 3.900 4.170 -0.000 0.000 0.126 27 I C 0.369 176.485 176.117 -0.001 0.000 1.208 27 I CA 1.310 62.614 61.300 0.008 0.000 2.657 27 I CB -2.004 36.009 38.000 0.023 0.000 1.997 27 I HN 1.017 nan 8.210 nan 0.000 0.324 28 D N 2.243 122.635 120.400 -0.013 0.000 10.448 28 D HA -0.181 4.459 4.640 -0.000 0.000 0.360 28 D C 0.081 176.377 176.300 -0.007 0.000 3.024 28 D CA 1.824 55.816 54.000 -0.013 0.000 2.424 28 D CB 0.107 40.903 40.800 -0.008 0.000 1.149 28 D HN 0.905 nan 8.370 nan 0.000 1.024 29 T N 0.697 115.247 114.554 -0.006 0.000 0.543 29 T HA -0.128 4.222 4.350 -0.000 0.000 0.774 29 T C 0.940 175.639 174.700 -0.001 0.000 0.992 29 T CA 1.493 63.592 62.100 -0.002 0.000 4.076 29 T CB -0.418 68.451 68.868 0.001 0.000 2.302 29 T HN 0.857 nan 8.240 nan 0.000 0.398 30 K N -1.409 118.991 120.400 -0.000 0.000 4.770 30 K HA -0.309 4.011 4.320 -0.000 0.000 0.417 30 K C 1.780 178.379 176.600 -0.001 0.000 0.474 30 K CA 2.445 58.733 56.287 0.001 0.000 1.797 30 K CB -2.672 29.830 32.500 0.005 0.000 1.001 30 K HN 0.905 nan 8.250 nan 0.000 0.567 31 C N 0.367 119.664 119.300 -0.005 0.000 2.422 31 C HA 0.049 4.509 4.460 -0.000 0.000 0.279 31 C C 1.679 176.661 174.990 -0.015 0.000 1.305 31 C CA 0.787 59.797 59.018 -0.013 0.000 1.757 31 C CB -0.837 26.889 27.740 -0.022 0.000 1.962 31 C HN 0.623 nan 8.230 nan 0.000 0.499 32 K N -1.645 118.748 120.400 -0.012 0.000 4.998 32 K HA -0.283 4.037 4.320 -0.000 0.000 0.444 32 K C 0.279 176.869 176.600 -0.016 0.000 0.393 32 K CA 1.459 57.739 56.287 -0.012 0.000 1.908 32 K CB -1.713 30.781 32.500 -0.010 0.000 0.757 32 K HN 0.379 nan 8.250 nan 0.000 0.588 33 I N 1.706 122.262 120.570 -0.023 0.000 7.708 33 I HA -0.341 3.829 4.170 -0.000 0.000 0.126 33 I C 0.873 176.975 176.117 -0.025 0.000 1.627 33 I CA 2.124 63.405 61.300 -0.031 0.000 2.318 33 I CB 0.075 38.054 38.000 -0.036 0.000 3.299 33 I HN 0.666 nan 8.210 nan 0.000 0.247 34 E N 4.303 124.486 120.200 -0.028 0.000 3.414 34 E HA -0.458 3.892 4.350 -0.000 0.000 0.386 34 E C 1.422 178.014 176.600 -0.014 0.000 1.447 34 E CA 2.894 59.281 56.400 -0.022 0.000 1.430 34 E CB -1.311 28.378 29.700 -0.020 0.000 1.533 34 E HN 1.031 nan 8.360 nan 0.000 0.423 35 Q N -0.684 119.110 119.800 -0.010 0.000 2.306 35 Q HA -0.316 4.024 4.340 -0.000 0.000 0.219 35 Q C 0.479 176.478 176.000 -0.001 0.000 1.113 35 Q CA 3.291 59.091 55.803 -0.005 0.000 1.015 35 Q CB -0.937 27.798 28.738 -0.005 0.000 1.062 35 Q HN 1.175 nan 8.270 nan 0.000 0.475 36 A N -0.713 122.105 122.820 -0.003 0.000 2.001 36 A HA 0.420 4.740 4.320 -0.000 0.000 0.259 36 A C -2.590 174.992 177.584 -0.003 0.000 1.410 36 A CA -0.594 51.444 52.037 0.001 0.000 1.208 36 A CB 0.801 19.802 19.000 0.001 0.000 1.163 36 A HN 0.089 nan 8.150 nan 0.000 0.651 37 P HA 0.196 nan 4.420 nan 0.000 0.261 37 P C 0.697 177.996 177.300 -0.002 0.000 1.288 37 P CA 2.021 65.118 63.100 -0.005 0.000 0.751 37 P CB 0.002 31.698 31.700 -0.007 0.000 1.103 38 G N -0.435 108.363 108.800 -0.005 0.000 2.400 38 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.199 38 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.199 38 G C -0.027 174.848 174.900 -0.041 0.000 1.383 38 G CA -0.097 44.993 45.100 -0.017 0.000 1.117 38 G HN 0.056 nan 8.290 nan 0.000 0.621 39 Q N 0.018 119.772 119.800 -0.076 0.000 1.802 39 Q HA -0.389 3.951 4.340 -0.000 0.000 0.179 39 Q C 0.815 176.726 176.000 -0.149 0.000 2.927 39 Q CA 2.687 58.393 55.803 -0.161 0.000 0.225 39 Q CB -0.856 27.706 28.738 -0.293 0.000 0.294 39 Q HN 0.815 nan 8.270 nan 0.000 0.378 40 H N -1.071 117.998 119.070 -0.000 0.000 2.660 40 H HA 0.300 4.856 4.556 -0.000 0.000 0.310 40 H C 1.258 176.585 175.328 -0.003 0.000 1.080 40 H CA 0.779 56.827 56.048 -0.001 0.000 1.145 40 H CB 0.089 29.851 29.762 -0.000 0.000 1.432 40 H HN 0.477 nan 8.280 nan 0.000 0.542 41 G N -0.143 108.704 108.800 0.079 0.000 2.712 41 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.212 41 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.212 41 G C 1.693 176.615 174.900 0.037 0.000 1.142 41 G CA 0.508 45.635 45.100 0.045 0.000 0.789 41 G HN 0.421 nan 8.290 nan 0.000 0.535 42 A N 0.287 123.135 122.820 0.047 0.000 2.121 42 A HA 0.218 4.538 4.320 -0.000 0.000 0.218 42 A C 1.648 179.250 177.584 0.031 0.000 1.154 42 A CA 0.381 52.438 52.037 0.034 0.000 0.679 42 A CB -0.122 18.901 19.000 0.038 0.000 0.795 42 A HN 0.230 nan 8.150 nan 0.000 0.458 43 R N -0.150 120.374 120.500 0.041 0.000 2.863 43 R HA 0.279 4.619 4.340 -0.000 0.000 0.273 43 R C 0.257 176.564 176.300 0.011 0.000 1.057 43 R CA 0.162 56.275 56.100 0.022 0.000 1.191 43 R CB -0.002 30.309 30.300 0.018 0.000 1.104 43 R HN 0.259 nan 8.270 nan 0.000 0.519 44 K N 1.802 122.203 120.400 0.002 0.000 2.562 44 K HA 0.316 4.636 4.320 -0.000 0.000 0.206 44 K C -2.267 174.331 176.600 -0.003 0.000 1.033 44 K CA -1.596 54.691 56.287 -0.001 0.000 1.029 44 K CB 0.600 33.099 32.500 -0.001 0.000 1.393 44 K HN 0.319 nan 8.250 nan 0.000 0.539 45 P HA 0.001 nan 4.420 nan 0.000 0.267 45 P C 0.249 177.547 177.300 -0.004 0.000 1.195 45 P CA -0.181 62.917 63.100 -0.003 0.000 0.773 45 P CB 0.716 32.413 31.700 -0.005 0.000 0.837 46 R N 0.943 121.442 120.500 -0.002 0.000 2.175 46 R HA 0.193 4.533 4.340 -0.000 0.000 0.202 46 R C -0.059 176.242 176.300 0.001 0.000 1.018 46 R CA -0.229 55.871 56.100 0.000 0.000 1.029 46 R CB -0.608 29.693 30.300 0.002 0.000 0.959 46 R HN 0.336 nan 8.270 nan 0.000 0.480 47 L N 2.152 123.377 121.223 0.003 0.000 2.794 47 L HA -0.187 4.153 4.340 -0.000 0.000 0.613 47 L C 0.049 176.927 176.870 0.014 0.000 1.002 47 L CA 0.237 55.078 54.840 0.002 0.000 1.323 47 L CB -1.221 40.829 42.059 -0.014 0.000 1.787 47 L HN 0.395 nan 8.230 nan 0.000 0.859 48 S N 0.960 116.681 115.700 0.036 0.000 2.563 48 S HA 0.130 4.600 4.470 -0.000 0.000 0.284 48 S C 1.241 175.874 174.600 0.055 0.000 1.331 48 S CA 0.121 58.357 58.200 0.059 0.000 1.047 48 S CB 0.928 64.193 63.200 0.108 0.000 0.859 48 S HN 0.710 nan 8.310 nan 0.000 0.514 49 D N 1.195 121.628 120.400 0.055 0.000 2.200 49 D HA -0.287 4.353 4.640 -0.000 0.000 0.192 49 D C 1.415 177.753 176.300 0.064 0.000 1.008 49 D CA 2.264 56.292 54.000 0.046 0.000 0.872 49 D CB -0.382 40.448 40.800 0.050 0.000 0.923 49 D HN 0.789 nan 8.370 nan 0.000 0.447 50 Y N 0.552 120.843 120.300 -0.015 0.000 2.036 50 Y HA -0.110 4.440 4.550 -0.000 0.000 0.273 50 Y C 2.413 178.302 175.900 -0.018 0.000 1.135 50 Y CA 2.577 60.667 58.100 -0.017 0.000 1.106 50 Y CB -0.983 37.467 38.460 -0.016 0.000 0.976 50 Y HN 0.006 nan 8.280 nan 0.000 0.483 51 G N 0.427 109.144 108.800 -0.139 0.000 2.703 51 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.222 51 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.222 51 G C 1.813 176.579 174.900 -0.223 0.000 1.183 51 G CA 2.439 47.403 45.100 -0.226 0.000 0.775 51 G HN 0.439 nan 8.290 nan 0.000 0.615 52 V N 0.703 120.543 119.914 -0.124 0.000 2.222 52 V HA -0.380 3.740 4.120 -0.000 0.000 0.252 52 V C 2.962 178.967 176.094 -0.148 0.000 1.060 52 V CA 2.796 65.033 62.300 -0.106 0.000 1.027 52 V CB -0.889 30.896 31.823 -0.062 0.000 0.644 52 V HN 0.552 nan 8.190 nan 0.000 0.448 53 Q N -1.063 118.638 119.800 -0.164 0.000 2.077 53 Q HA -0.281 4.059 4.340 -0.000 0.000 0.206 53 Q C 2.233 178.108 176.000 -0.209 0.000 0.989 53 Q CA 2.157 57.861 55.803 -0.164 0.000 0.853 53 Q CB -0.460 28.212 28.738 -0.111 0.000 0.907 53 Q HN 0.566 nan 8.270 nan 0.000 0.418 54 L N 1.015 122.008 121.223 -0.382 0.000 1.944 54 L HA -0.235 4.105 4.340 -0.000 0.000 0.218 54 L C 2.218 178.960 176.870 -0.214 0.000 1.075 54 L CA 1.946 56.559 54.840 -0.378 0.000 0.767 54 L CB -0.497 41.206 42.059 -0.592 0.000 0.890 54 L HN -0.024 nan 8.230 nan 0.000 0.434 55 R N -0.227 120.156 120.500 -0.195 0.000 2.154 55 R HA -0.224 4.116 4.340 -0.000 0.000 0.248 55 R C 2.190 178.421 176.300 -0.115 0.000 1.155 55 R CA 1.518 57.538 56.100 -0.134 0.000 0.979 55 R CB -0.577 29.657 30.300 -0.110 0.000 0.869 55 R HN 0.608 nan 8.270 nan 0.000 0.452 56 E N 0.476 120.608 120.200 -0.114 0.000 2.006 56 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 56 E C 1.701 178.246 176.600 -0.091 0.000 0.993 56 E CA 2.113 58.461 56.400 -0.087 0.000 0.808 56 E CB -0.156 29.493 29.700 -0.085 0.000 0.764 56 E HN 0.365 nan 8.360 nan 0.000 0.449 57 K N -0.053 120.290 120.400 -0.095 0.000 2.097 57 K HA -0.227 4.093 4.320 -0.000 0.000 0.206 57 K C 2.247 178.690 176.600 -0.262 0.000 1.049 57 K CA 1.623 57.831 56.287 -0.130 0.000 0.933 57 K CB -0.284 32.196 32.500 -0.033 0.000 0.717 57 K HN -0.017 nan 8.250 nan 0.000 0.442 58 Q N 1.509 121.196 119.800 -0.189 0.000 2.002 58 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 58 Q C 1.999 177.887 176.000 -0.185 0.000 0.988 58 Q CA 2.278 57.967 55.803 -0.191 0.000 0.843 58 Q CB -0.315 28.341 28.738 -0.137 0.000 0.908 58 Q HN 0.480 nan 8.270 nan 0.000 0.420 59 K N -0.425 119.894 120.400 -0.134 0.000 2.001 59 K HA -0.224 4.096 4.320 -0.000 0.000 0.223 59 K C 1.897 178.449 176.600 -0.079 0.000 1.055 59 K CA 2.267 58.496 56.287 -0.097 0.000 0.965 59 K CB -0.690 31.771 32.500 -0.064 0.000 0.730 59 K HN 0.159 nan 8.250 nan 0.000 0.449 60 V N 1.588 121.459 119.914 -0.072 0.000 2.250 60 V HA -0.345 3.775 4.120 -0.000 0.000 0.253 60 V C 2.734 178.780 176.094 -0.079 0.000 1.065 60 V CA 2.536 64.816 62.300 -0.032 0.000 1.039 60 V CB -0.653 31.137 31.823 -0.056 0.000 0.647 60 V HN 0.443 nan 8.190 nan 0.000 0.446 61 R N -0.556 119.732 120.500 -0.353 0.000 2.096 61 R HA -0.176 4.164 4.340 -0.000 0.000 0.240 61 R C 2.486 178.724 176.300 -0.103 0.000 1.139 61 R CA 1.666 57.556 56.100 -0.349 0.000 0.952 61 R CB -0.394 29.582 30.300 -0.540 0.000 0.854 61 R HN 0.467 nan 8.270 nan 0.000 0.436 62 R N 0.496 120.921 120.500 -0.124 0.000 2.152 62 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 62 R C 2.194 178.465 176.300 -0.048 0.000 1.117 62 R CA 1.119 57.148 56.100 -0.118 0.000 0.981 62 R CB -0.508 29.698 30.300 -0.156 0.000 0.870 62 R HN 0.384 nan 8.270 nan 0.000 0.451 63 I N -0.532 120.069 120.570 0.051 0.000 2.286 63 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 63 I C 1.415 177.577 176.117 0.074 0.000 1.104 63 I CA 1.317 62.678 61.300 0.101 0.000 1.397 63 I CB -0.228 37.925 38.000 0.255 0.000 1.072 63 I HN 0.025 nan 8.210 nan 0.000 0.417 64 Y N 0.696 120.985 120.300 -0.017 0.000 2.462 64 Y HA 0.288 4.838 4.550 -0.000 0.000 0.261 64 Y C 1.817 177.729 175.900 0.020 0.000 1.146 64 Y CA 0.065 58.172 58.100 0.011 0.000 1.283 64 Y CB -0.248 38.251 38.460 0.065 0.000 1.090 64 Y HN 0.275 nan 8.280 nan 0.000 0.526 65 G N 0.645 109.528 108.800 0.139 0.000 2.160 65 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.251 65 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.251 65 G C -0.119 174.860 174.900 0.132 0.000 1.008 65 G CA 0.273 45.426 45.100 0.087 0.000 0.724 65 G HN 0.138 nan 8.290 nan 0.000 0.514 66 V N 0.519 120.537 119.914 0.173 0.000 2.583 66 V HA 0.592 4.712 4.120 -0.000 0.000 0.287 66 V C 1.172 177.343 176.094 0.128 0.000 1.051 66 V CA -0.810 61.614 62.300 0.206 0.000 1.010 66 V CB 1.425 33.465 31.823 0.362 0.000 0.988 66 V HN 0.249 nan 8.190 nan 0.000 0.478 67 L N 2.456 123.756 121.223 0.129 0.000 2.567 67 L HA 0.349 4.689 4.340 -0.000 0.000 0.238 67 L C 1.573 178.523 176.870 0.133 0.000 1.168 67 L CA 0.350 55.250 54.840 0.099 0.000 0.817 67 L CB 0.163 42.275 42.059 0.089 0.000 1.409 67 L HN 0.776 nan 8.230 nan 0.000 0.502 68 E N -0.252 120.017 120.200 0.114 0.000 2.006 68 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 68 E C 2.108 178.820 176.600 0.186 0.000 0.993 68 E CA 1.341 57.838 56.400 0.162 0.000 0.808 68 E CB -0.030 29.738 29.700 0.112 0.000 0.764 68 E HN 0.281 nan 8.360 nan 0.000 0.449 69 R N 0.330 120.896 120.500 0.110 0.000 2.119 69 R HA -0.212 4.127 4.340 -0.000 0.000 0.246 69 R C 2.430 178.761 176.300 0.052 0.000 1.146 69 R CA 1.924 58.069 56.100 0.075 0.000 0.962 69 R CB -0.510 29.813 30.300 0.038 0.000 0.863 69 R HN 0.449 nan 8.270 nan 0.000 0.442 70 Q N -0.982 118.839 119.800 0.034 0.000 2.016 70 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 70 Q C 2.018 177.964 176.000 -0.090 0.000 0.978 70 Q CA 1.403 57.143 55.803 -0.106 0.000 0.833 70 Q CB -0.172 28.495 28.738 -0.118 0.000 0.895 70 Q HN 0.249 nan 8.270 nan 0.000 0.427 71 F N 1.025 120.980 119.950 0.010 0.000 2.126 71 F HA -0.282 4.245 4.527 -0.000 0.000 0.299 71 F C 2.437 178.334 175.800 0.162 0.000 1.096 71 F CA 1.704 59.789 58.000 0.140 0.000 1.255 71 F CB -0.042 39.031 39.000 0.121 0.000 0.997 71 F HN 0.015 nan 8.300 nan 0.000 0.479 72 R N 0.991 121.685 120.500 0.322 0.000 2.122 72 R HA -0.276 4.064 4.340 -0.000 0.000 0.236 72 R C 1.832 178.241 176.300 0.182 0.000 1.129 72 R CA 2.624 58.938 56.100 0.358 0.000 0.925 72 R CB -1.230 29.232 30.300 0.269 0.000 0.850 72 R HN 0.368 nan 8.270 nan 0.000 0.431 73 N N -1.352 117.384 118.700 0.060 0.000 2.137 73 N HA -0.191 4.549 4.740 -0.000 0.000 0.190 73 N C 1.456 176.955 175.510 -0.018 0.000 1.017 73 N CA 1.541 54.586 53.050 -0.009 0.000 0.859 73 N CB -0.324 38.104 38.487 -0.098 0.000 1.002 73 N HN 0.224 nan 8.380 nan 0.000 0.428 74 Y N -0.040 120.201 120.300 -0.098 0.000 2.128 74 Y HA -0.242 4.308 4.550 -0.000 0.000 0.284 74 Y C 2.253 178.014 175.900 -0.232 0.000 1.154 74 Y CA 0.989 58.969 58.100 -0.200 0.000 1.149 74 Y CB -1.104 37.165 38.460 -0.318 0.000 0.976 74 Y HN 0.197 nan 8.280 nan 0.000 0.505 75 Y N 0.877 121.033 120.300 -0.241 0.000 2.145 75 Y HA -0.252 4.297 4.550 -0.000 0.000 0.286 75 Y C 2.622 178.473 175.900 -0.082 0.000 1.145 75 Y CA 2.295 60.247 58.100 -0.247 0.000 1.148 75 Y CB -0.447 37.792 38.460 -0.367 0.000 0.981 75 Y HN 0.030 nan 8.280 nan 0.000 0.507 76 K N 0.051 120.499 120.400 0.079 0.000 2.059 76 K HA -0.336 3.984 4.320 -0.000 0.000 0.212 76 K C 2.117 178.646 176.600 -0.119 0.000 1.050 76 K CA 2.200 58.491 56.287 0.008 0.000 0.927 76 K CB -0.270 32.280 32.500 0.083 0.000 0.714 76 K HN 0.382 nan 8.250 nan 0.000 0.447 77 E N 0.114 120.265 120.200 -0.082 0.000 2.047 77 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 77 E C 1.681 178.194 176.600 -0.144 0.000 0.987 77 E CA 1.482 57.834 56.400 -0.079 0.000 0.799 77 E CB -0.272 29.421 29.700 -0.012 0.000 0.752 77 E HN 0.390 nan 8.360 nan 0.000 0.449 78 A N 1.058 123.757 122.820 -0.202 0.000 1.948 78 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 78 A C 2.413 179.819 177.584 -0.297 0.000 1.177 78 A CA 2.249 54.139 52.037 -0.245 0.000 0.636 78 A CB -1.187 17.643 19.000 -0.283 0.000 0.815 78 A HN 0.409 nan 8.150 nan 0.000 0.449 79 A N 0.693 123.246 122.820 -0.445 0.000 1.852 79 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 79 A C 1.986 179.449 177.584 -0.201 0.000 1.215 79 A CA 1.917 53.714 52.037 -0.400 0.000 0.641 79 A CB -0.725 18.027 19.000 -0.414 0.000 0.838 79 A HN 0.730 nan 8.150 nan 0.000 0.450 80 R N -1.484 118.927 120.500 -0.149 0.000 0.631 80 R HA 0.305 4.645 4.340 -0.000 0.000 0.045 80 R C 0.279 176.524 176.300 -0.092 0.000 0.423 80 R CA 0.273 56.317 56.100 -0.094 0.000 2.169 80 R CB -0.898 29.360 30.300 -0.069 0.000 0.471 80 R HN 0.435 nan 8.270 nan 0.000 0.808 81 L N 1.602 122.783 121.223 -0.071 0.000 3.739 81 L HA -0.344 3.995 4.340 -0.000 0.000 0.442 81 L C 0.297 177.132 176.870 -0.060 0.000 1.241 81 L CA 0.210 55.011 54.840 -0.064 0.000 0.819 81 L CB -1.139 40.874 42.059 -0.075 0.000 1.679 81 L HN 0.694 nan 8.230 nan 0.000 0.889 82 K N -1.433 118.937 120.400 -0.050 0.000 6.244 82 K HA -0.295 4.025 4.320 -0.000 0.000 0.320 82 K C 1.240 177.812 176.600 -0.047 0.000 0.632 82 K CA 2.048 58.310 56.287 -0.042 0.000 1.101 82 K CB -1.762 30.718 32.500 -0.033 0.000 0.782 82 K HN 0.665 nan 8.250 nan 0.000 0.907 83 G N 1.305 110.078 108.800 -0.046 0.000 3.077 83 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.259 83 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.259 83 G C 0.169 175.037 174.900 -0.052 0.000 1.268 83 G CA 0.520 45.593 45.100 -0.046 0.000 0.944 83 G HN 0.646 nan 8.290 nan 0.000 0.632 84 N N -0.609 118.063 118.700 -0.047 0.000 2.347 84 N HA -0.016 4.724 4.740 -0.000 0.000 0.278 84 N C 1.729 177.204 175.510 -0.058 0.000 1.367 84 N CA 0.576 53.599 53.050 -0.044 0.000 0.898 84 N CB 0.266 38.730 38.487 -0.039 0.000 1.203 84 N HN 0.394 nan 8.380 nan 0.000 0.491 85 T N 2.899 117.414 114.554 -0.065 0.000 2.653 85 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 85 T C 1.837 176.489 174.700 -0.079 0.000 1.035 85 T CA 1.725 63.766 62.100 -0.099 0.000 1.154 85 T CB -0.725 68.075 68.868 -0.112 0.000 0.862 85 T HN 0.795 nan 8.240 nan 0.000 0.441 86 G N 1.368 110.150 108.800 -0.028 0.000 2.529 86 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 86 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 86 G C 1.454 176.327 174.900 -0.045 0.000 1.177 86 G CA 1.141 46.236 45.100 -0.009 0.000 0.773 86 G HN 0.592 nan 8.290 nan 0.000 0.573 87 E N 0.667 120.833 120.200 -0.056 0.000 2.028 87 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 87 E C 2.517 179.056 176.600 -0.101 0.000 0.988 87 E CA 0.867 57.221 56.400 -0.076 0.000 0.799 87 E CB -0.287 29.369 29.700 -0.074 0.000 0.755 87 E HN 0.239 nan 8.360 nan 0.000 0.447 88 N N 1.280 119.919 118.700 -0.101 0.000 2.073 88 N HA -0.231 4.509 4.740 -0.000 0.000 0.199 88 N C 1.778 177.196 175.510 -0.153 0.000 1.023 88 N CA 1.061 54.040 53.050 -0.119 0.000 0.880 88 N CB -0.583 37.831 38.487 -0.123 0.000 1.052 88 N HN 0.077 nan 8.380 nan 0.000 0.449 89 L N 0.524 121.648 121.223 -0.165 0.000 2.012 89 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 89 L C 1.991 178.716 176.870 -0.242 0.000 1.073 89 L CA 1.426 56.135 54.840 -0.218 0.000 0.748 89 L CB -0.598 41.347 42.059 -0.191 0.000 0.891 89 L HN 0.199 nan 8.230 nan 0.000 0.431 90 L N -0.596 120.522 121.223 -0.175 0.000 2.083 90 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 90 L C 2.677 179.451 176.870 -0.160 0.000 1.083 90 L CA 1.872 56.614 54.840 -0.164 0.000 0.752 90 L CB -1.741 40.256 42.059 -0.103 0.000 0.899 90 L HN 0.446 nan 8.230 nan 0.000 0.433 91 A N -0.280 122.448 122.820 -0.153 0.000 1.902 91 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 91 A C 2.300 179.811 177.584 -0.123 0.000 1.181 91 A CA 1.171 53.133 52.037 -0.126 0.000 0.623 91 A CB -0.460 18.474 19.000 -0.110 0.000 0.818 91 A HN 0.383 nan 8.150 nan 0.000 0.443 92 L N -0.760 120.336 121.223 -0.211 0.000 2.056 92 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 92 L C 2.596 179.227 176.870 -0.398 0.000 1.078 92 L CA 0.928 55.586 54.840 -0.303 0.000 0.749 92 L CB -0.684 41.124 42.059 -0.420 0.000 0.901 92 L HN 0.376 nan 8.230 nan 0.000 0.433 93 L N -0.174 120.787 121.223 -0.437 0.000 1.994 93 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 93 L C 2.390 179.309 176.870 0.082 0.000 1.071 93 L CA 1.241 55.883 54.840 -0.329 0.000 0.745 93 L CB -0.424 41.261 42.059 -0.623 0.000 0.892 93 L HN 0.213 nan 8.230 nan 0.000 0.431 94 E N 0.127 120.406 120.200 0.130 0.000 2.515 94 E HA -0.094 4.256 4.350 -0.000 0.000 0.201 94 E C 1.555 178.311 176.600 0.259 0.000 1.071 94 E CA 0.717 57.283 56.400 0.277 0.000 0.880 94 E CB -0.025 29.778 29.700 0.172 0.000 0.828 94 E HN 0.369 nan 8.360 nan 0.000 0.540 95 G N -0.413 108.458 108.800 0.117 0.000 3.159 95 G HA2 0.045 4.004 3.960 -0.000 0.000 0.232 95 G HA3 0.045 4.004 3.960 -0.000 0.000 0.232 95 G C 0.148 175.042 174.900 -0.010 0.000 1.116 95 G CA -0.490 44.627 45.100 0.029 0.000 0.767 95 G HN 0.026 nan 8.290 nan 0.000 0.547 96 R N -0.019 120.524 120.500 0.071 0.000 2.643 96 R HA 0.206 4.546 4.340 -0.000 0.000 0.270 96 R C 1.130 177.508 176.300 0.130 0.000 1.061 96 R CA -0.715 55.457 56.100 0.119 0.000 1.107 96 R CB 1.040 31.446 30.300 0.178 0.000 0.999 96 R HN 0.076 nan 8.270 nan 0.000 0.460 97 L N 2.868 124.188 121.223 0.162 0.000 2.017 97 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 97 L C 1.419 178.363 176.870 0.123 0.000 1.073 97 L CA 2.280 57.205 54.840 0.141 0.000 0.745 97 L CB -0.746 41.404 42.059 0.151 0.000 0.894 97 L HN 0.784 nan 8.230 nan 0.000 0.432 98 D N -1.631 118.845 120.400 0.127 0.000 2.149 98 D HA -0.264 4.376 4.640 -0.000 0.000 0.198 98 D C 1.869 178.240 176.300 0.119 0.000 0.990 98 D CA 1.542 55.608 54.000 0.110 0.000 0.839 98 D CB -0.650 40.205 40.800 0.092 0.000 0.948 98 D HN 0.494 nan 8.370 nan 0.000 0.460 99 N N 0.017 118.795 118.700 0.129 0.000 2.142 99 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 99 N C 1.530 177.149 175.510 0.182 0.000 1.023 99 N CA 1.419 54.554 53.050 0.140 0.000 0.852 99 N CB -0.019 38.569 38.487 0.168 0.000 0.998 99 N HN 0.115 nan 8.380 nan 0.000 0.424 100 V N 0.136 120.148 119.914 0.164 0.000 2.214 100 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 100 V C 2.346 178.458 176.094 0.030 0.000 1.047 100 V CA 1.802 64.186 62.300 0.140 0.000 0.998 100 V CB -0.959 30.942 31.823 0.130 0.000 0.633 100 V HN 0.194 nan 8.190 nan 0.000 0.446 101 V N -0.551 119.393 119.914 0.050 0.000 2.277 101 V HA -0.393 3.727 4.120 -0.000 0.000 0.255 101 V C 2.227 178.269 176.094 -0.088 0.000 1.074 101 V CA 3.042 65.351 62.300 0.015 0.000 1.058 101 V CB -0.846 31.074 31.823 0.163 0.000 0.656 101 V HN 0.726 nan 8.190 nan 0.000 0.449 102 Y N 0.835 121.081 120.300 -0.091 0.000 2.184 102 Y HA -0.102 4.447 4.550 -0.000 0.000 0.290 102 Y C 2.568 178.366 175.900 -0.170 0.000 1.129 102 Y CA 1.436 59.471 58.100 -0.110 0.000 1.144 102 Y CB -0.202 38.212 38.460 -0.077 0.000 0.995 102 Y HN 0.003 nan 8.280 nan 0.000 0.513 103 R N 0.312 120.723 120.500 -0.149 0.000 2.341 103 R HA -0.100 4.240 4.340 -0.000 0.000 0.213 103 R C 1.073 177.125 176.300 -0.414 0.000 1.082 103 R CA 1.019 56.953 56.100 -0.276 0.000 1.017 103 R CB -0.587 29.686 30.300 -0.044 0.000 0.860 103 R HN 0.492 nan 8.270 nan 0.000 0.473 104 M N -1.031 118.284 119.600 -0.474 0.000 2.785 104 M HA 0.156 4.636 4.480 -0.000 0.000 0.374 104 M C 0.323 176.089 176.300 -0.890 0.000 1.221 104 M CA 0.210 55.132 55.300 -0.630 0.000 0.912 104 M CB 0.748 32.969 32.600 -0.632 0.000 1.355 104 M HN 0.257 nan 8.290 nan 0.000 0.513 105 G N 0.971 109.413 108.800 -0.596 0.000 2.640 105 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.226 105 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.226 105 G C -0.137 174.675 174.900 -0.146 0.000 1.222 105 G CA 0.150 45.029 45.100 -0.370 0.000 0.729 105 G HN 0.438 nan 8.290 nan 0.000 0.516 106 F N 2.429 122.332 119.950 -0.077 0.000 2.518 106 F HA 0.500 5.027 4.527 -0.000 0.000 0.359 106 F C 1.319 177.113 175.800 -0.011 0.000 1.118 106 F CA -0.191 57.787 58.000 -0.035 0.000 1.287 106 F CB -0.323 38.667 39.000 -0.017 0.000 1.132 106 F HN 1.588 nan 8.300 nan 0.000 0.587 107 G N 0.810 109.723 108.800 0.189 0.000 2.892 107 G HA2 0.185 4.144 3.960 -0.000 0.000 0.686 107 G HA3 0.185 4.144 3.960 -0.000 0.000 0.686 107 G C 0.437 175.424 174.900 0.144 0.000 1.244 107 G CA -0.399 44.790 45.100 0.148 0.000 0.947 107 G HN 1.266 nan 8.290 nan 0.000 0.584 108 A N 1.729 124.634 122.820 0.143 0.000 2.021 108 A HA 0.535 4.855 4.320 -0.000 0.000 0.216 108 A C 1.467 179.237 177.584 0.308 0.000 1.163 108 A CA 2.183 54.318 52.037 0.162 0.000 0.676 108 A CB 0.278 19.342 19.000 0.107 0.000 0.818 108 A HN 1.478 nan 8.150 nan 0.000 0.453 109 T N -1.041 113.649 114.554 0.226 0.000 2.876 109 T HA 0.365 4.715 4.350 -0.000 0.000 0.289 109 T C 0.772 175.459 174.700 -0.021 0.000 1.014 109 T CA -0.735 61.411 62.100 0.077 0.000 0.986 109 T CB 1.795 70.680 68.868 0.028 0.000 1.021 109 T HN 0.284 nan 8.240 nan 0.000 0.458 110 R N 1.444 121.714 120.500 -0.383 0.000 2.140 110 R HA -0.222 4.118 4.340 -0.000 0.000 0.250 110 R C 2.479 178.731 176.300 -0.079 0.000 1.150 110 R CA 1.737 57.665 56.100 -0.288 0.000 0.966 110 R CB -0.635 29.413 30.300 -0.419 0.000 0.869 110 R HN 0.739 nan 8.270 nan 0.000 0.445 111 A N 1.126 123.908 122.820 -0.063 0.000 1.865 111 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 111 A C 2.092 179.677 177.584 0.002 0.000 1.191 111 A CA 1.750 53.781 52.037 -0.010 0.000 0.623 111 A CB -0.539 18.465 19.000 0.007 0.000 0.826 111 A HN 0.463 nan 8.150 nan 0.000 0.444 112 E N -0.333 119.878 120.200 0.019 0.000 2.051 112 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 112 E C 2.173 178.794 176.600 0.036 0.000 0.991 112 E CA 1.053 57.470 56.400 0.028 0.000 0.799 112 E CB -0.293 29.441 29.700 0.057 0.000 0.748 112 E HN 0.530 nan 8.360 nan 0.000 0.449 113 A N 1.367 124.234 122.820 0.078 0.000 1.948 113 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 113 A C 2.155 179.774 177.584 0.058 0.000 1.177 113 A CA 1.881 53.980 52.037 0.103 0.000 0.636 113 A CB -0.656 18.437 19.000 0.156 0.000 0.815 113 A HN 0.252 nan 8.150 nan 0.000 0.449 114 R N -0.636 119.882 120.500 0.030 0.000 2.082 114 R HA -0.226 4.114 4.340 -0.000 0.000 0.234 114 R C 2.497 178.770 176.300 -0.044 0.000 1.136 114 R CA 2.070 58.178 56.100 0.013 0.000 0.935 114 R CB -0.442 29.866 30.300 0.014 0.000 0.842 114 R HN 0.697 nan 8.270 nan 0.000 0.430 115 Q N -0.066 119.669 119.800 -0.108 0.000 2.197 115 Q HA -0.187 4.153 4.340 -0.000 0.000 0.207 115 Q C 1.982 177.794 176.000 -0.314 0.000 0.984 115 Q CA 1.345 56.960 55.803 -0.313 0.000 0.869 115 Q CB 0.028 28.569 28.738 -0.328 0.000 0.906 115 Q HN 0.406 nan 8.270 nan 0.000 0.426 116 L N -0.285 120.873 121.223 -0.108 0.000 2.027 116 L HA -0.164 4.176 4.340 -0.000 0.000 0.206 116 L C 2.438 179.310 176.870 0.005 0.000 1.074 116 L CA 1.156 55.981 54.840 -0.025 0.000 0.745 116 L CB -0.962 41.118 42.059 0.035 0.000 0.898 116 L HN 0.220 nan 8.230 nan 0.000 0.433 117 V N -0.587 119.335 119.914 0.014 0.000 2.233 117 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 117 V C 2.801 178.917 176.094 0.036 0.000 1.050 117 V CA 2.022 64.340 62.300 0.029 0.000 1.010 117 V CB -0.596 31.253 31.823 0.044 0.000 0.637 117 V HN 0.488 nan 8.190 nan 0.000 0.444 118 S N -0.452 115.262 115.700 0.023 0.000 2.368 118 S HA -0.280 4.189 4.470 -0.000 0.000 0.226 118 S C 1.740 176.455 174.600 0.193 0.000 1.044 118 S CA 1.991 60.237 58.200 0.077 0.000 1.062 118 S CB -0.529 62.697 63.200 0.043 0.000 0.931 118 S HN 0.757 nan 8.310 nan 0.000 0.440 119 H N 1.640 120.724 119.070 0.023 0.000 2.612 119 H HA 0.285 4.841 4.556 -0.000 0.000 0.285 119 H C 0.440 175.772 175.328 0.006 0.000 1.066 119 H CA 0.332 56.388 56.048 0.014 0.000 1.180 119 H CB -0.833 28.938 29.762 0.014 0.000 1.312 119 H HN 0.507 nan 8.280 nan 0.000 0.606 120 K N -0.736 119.734 120.400 0.116 0.000 3.148 120 K HA -0.196 4.123 4.320 -0.000 0.000 0.267 120 K C 0.520 177.145 176.600 0.041 0.000 0.996 120 K CA 0.565 56.884 56.287 0.054 0.000 0.737 120 K CB -1.566 30.956 32.500 0.037 0.000 1.308 120 K HN 0.430 nan 8.250 nan 0.000 0.470 121 A N 0.305 123.151 122.820 0.044 0.000 2.503 121 A HA 0.311 4.630 4.320 -0.000 0.000 0.263 121 A C 0.198 177.775 177.584 -0.012 0.000 1.258 121 A CA -0.173 51.874 52.037 0.017 0.000 0.936 121 A CB 0.560 19.579 19.000 0.032 0.000 1.070 121 A HN 0.260 nan 8.150 nan 0.000 0.522 122 I N 0.389 120.954 120.570 -0.007 0.000 2.647 122 I HA 0.494 4.664 4.170 -0.000 0.000 0.295 122 I C -0.605 175.490 176.117 -0.036 0.000 1.078 122 I CA -0.294 60.996 61.300 -0.016 0.000 1.048 122 I CB 1.802 39.813 38.000 0.018 0.000 1.239 122 I HN 0.186 nan 8.210 nan 0.000 0.421 123 M N 4.840 124.415 119.600 -0.042 0.000 2.662 123 M HA 0.591 5.071 4.480 -0.000 0.000 0.310 123 M C -0.878 175.382 176.300 -0.066 0.000 1.204 123 M CA -1.077 54.188 55.300 -0.059 0.000 0.891 123 M CB 2.903 35.477 32.600 -0.043 0.000 1.732 123 M HN 0.123 nan 8.290 nan 0.000 0.467 124 V N 1.871 121.722 119.914 -0.105 0.000 2.349 124 V HA 0.247 4.367 4.120 -0.000 0.000 0.284 124 V C 0.403 176.476 176.094 -0.035 0.000 1.014 124 V CA -0.608 61.632 62.300 -0.100 0.000 0.826 124 V CB 0.852 32.521 31.823 -0.257 0.000 1.009 124 V HN 1.104 nan 8.190 nan 0.000 0.431 125 N N 3.680 122.384 118.700 0.007 0.000 2.714 125 N HA -0.257 4.483 4.740 -0.000 0.000 0.252 125 N C 0.931 176.450 175.510 0.015 0.000 1.014 125 N CA 0.885 53.951 53.050 0.027 0.000 0.735 125 N CB -0.587 37.930 38.487 0.050 0.000 0.924 125 N HN 1.278 nan 8.380 nan 0.000 0.540 126 G N -0.279 108.522 108.800 0.002 0.000 2.793 126 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.197 126 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.197 126 G C -0.167 174.725 174.900 -0.012 0.000 2.112 126 G CA 0.013 45.113 45.100 -0.001 0.000 1.556 126 G HN 0.434 nan 8.290 nan 0.000 0.534 127 R N 0.135 120.623 120.500 -0.020 0.000 2.643 127 R HA 0.666 5.005 4.340 -0.000 0.000 0.272 127 R C 0.179 176.447 176.300 -0.052 0.000 0.995 127 R CA -0.023 56.061 56.100 -0.027 0.000 1.032 127 R CB 1.972 32.264 30.300 -0.014 0.000 1.126 127 R HN 0.642 nan 8.270 nan 0.000 0.505 128 V N 3.319 123.209 119.914 -0.041 0.000 2.585 128 V HA 0.282 4.402 4.120 -0.000 0.000 0.296 128 V C -0.745 175.309 176.094 -0.066 0.000 1.035 128 V CA 0.179 62.451 62.300 -0.047 0.000 1.084 128 V CB 0.822 32.631 31.823 -0.024 0.000 0.953 128 V HN 0.414 nan 8.190 nan 0.000 0.483 129 V N 7.207 127.061 119.914 -0.100 0.000 2.709 129 V HA 0.541 4.661 4.120 -0.000 0.000 0.308 129 V C 0.135 176.196 176.094 -0.054 0.000 1.062 129 V CA -0.365 61.863 62.300 -0.121 0.000 0.901 129 V CB 2.016 33.632 31.823 -0.344 0.000 1.003 129 V HN 0.989 nan 8.190 nan 0.000 0.425 130 N N 2.531 121.231 118.700 -0.000 0.000 2.184 130 N HA 0.118 4.858 4.740 -0.000 0.000 0.234 130 N C -0.513 175.034 175.510 0.062 0.000 1.282 130 N CA -0.265 52.807 53.050 0.035 0.000 0.877 130 N CB 0.675 39.194 38.487 0.052 0.000 1.184 130 N HN 0.391 nan 8.380 nan 0.000 0.510 131 I N 2.234 122.852 120.570 0.080 0.000 2.281 131 I HA 0.261 4.431 4.170 -0.000 0.000 0.293 131 I C 1.713 177.916 176.117 0.144 0.000 1.085 131 I CA -0.667 60.704 61.300 0.119 0.000 1.257 131 I CB 0.115 38.209 38.000 0.157 0.000 1.430 131 I HN 0.115 nan 8.210 nan 0.000 0.489 132 A N 5.495 128.385 122.820 0.116 0.000 1.915 132 A HA -0.256 4.063 4.320 -0.000 0.000 0.220 132 A C 2.141 179.826 177.584 0.169 0.000 1.198 132 A CA 2.550 54.663 52.037 0.126 0.000 0.647 132 A CB -0.674 18.390 19.000 0.106 0.000 0.825 132 A HN 0.739 nan 8.150 nan 0.000 0.456 133 S N -2.196 113.606 115.700 0.170 0.000 2.603 133 S HA -0.026 4.444 4.470 -0.000 0.000 0.229 133 S C 0.527 175.240 174.600 0.189 0.000 0.972 133 S CA 0.065 58.380 58.200 0.192 0.000 0.935 133 S CB -0.822 62.466 63.200 0.148 0.000 0.769 133 S HN 0.489 nan 8.310 nan 0.000 0.536 134 Y N 3.218 123.560 120.300 0.070 0.000 2.804 134 Y HA 0.102 4.651 4.550 -0.000 0.000 0.338 134 Y C 0.614 176.525 175.900 0.020 0.000 1.252 134 Y CA -0.202 57.923 58.100 0.040 0.000 1.576 134 Y CB 0.131 38.606 38.460 0.026 0.000 1.223 134 Y HN 0.222 nan 8.280 nan 0.000 0.536 135 Q N 5.314 124.907 119.800 -0.346 0.000 2.300 135 Q HA 0.273 4.613 4.340 -0.000 0.000 0.262 135 Q C -1.187 174.631 176.000 -0.304 0.000 1.109 135 Q CA -0.166 55.491 55.803 -0.243 0.000 0.905 135 Q CB 0.157 28.774 28.738 -0.201 0.000 1.280 135 Q HN 0.582 nan 8.270 nan 0.000 0.426 136 V N 4.052 123.885 119.914 -0.135 0.000 2.614 136 V HA 0.399 4.519 4.120 -0.000 0.000 0.291 136 V C 0.275 176.100 176.094 -0.449 0.000 1.049 136 V CA -0.077 62.108 62.300 -0.192 0.000 1.038 136 V CB 1.015 32.598 31.823 -0.400 0.000 0.980 136 V HN 0.950 nan 8.190 nan 0.000 0.481 137 S N 5.579 121.155 115.700 -0.206 0.000 2.726 137 S HA 0.705 5.175 4.470 -0.000 0.000 0.308 137 S C -2.886 171.905 174.600 0.319 0.000 1.115 137 S CA -1.804 56.397 58.200 0.001 0.000 0.965 137 S CB 1.951 65.177 63.200 0.044 0.000 1.145 137 S HN 0.578 nan 8.310 nan 0.000 0.532 138 P HA 0.242 nan 4.420 nan 0.000 0.269 138 P C -0.220 177.241 177.300 0.268 0.000 1.209 138 P CA 0.236 63.595 63.100 0.432 0.000 0.776 138 P CB 0.102 31.935 31.700 0.222 0.000 0.876 139 N N -1.536 117.296 118.700 0.220 0.000 2.955 139 N HA -0.141 4.599 4.740 -0.000 0.000 0.230 139 N C -0.137 175.467 175.510 0.157 0.000 0.891 139 N CA 1.279 54.417 53.050 0.146 0.000 1.002 139 N CB -1.821 36.728 38.487 0.103 0.000 1.063 139 N HN 0.518 nan 8.380 nan 0.000 0.601 140 D N 0.698 121.227 120.400 0.216 0.000 2.414 140 D HA 0.264 4.904 4.640 -0.000 0.000 0.242 140 D C 0.268 176.668 176.300 0.167 0.000 1.129 140 D CA 0.164 54.267 54.000 0.171 0.000 0.885 140 D CB 1.066 41.962 40.800 0.159 0.000 1.198 140 D HN -0.095 nan 8.370 nan 0.000 0.437 141 V N 2.434 122.416 119.914 0.113 0.000 2.532 141 V HA 0.450 4.570 4.120 -0.000 0.000 0.295 141 V C 0.071 176.219 176.094 0.090 0.000 1.041 141 V CA -0.749 61.613 62.300 0.102 0.000 0.926 141 V CB 1.979 33.845 31.823 0.073 0.000 0.992 141 V HN 0.293 nan 8.190 nan 0.000 0.457 142 V N 4.401 124.384 119.914 0.115 0.000 2.577 142 V HA 0.888 5.008 4.120 -0.000 0.000 0.303 142 V C -0.430 175.771 176.094 0.178 0.000 1.042 142 V CA 0.087 62.458 62.300 0.119 0.000 0.872 142 V CB 2.161 34.064 31.823 0.134 0.000 0.998 142 V HN 1.102 nan 8.190 nan 0.000 0.423 143 S N 6.382 122.141 115.700 0.099 0.000 2.564 143 S HA 0.690 5.160 4.470 -0.000 0.000 0.274 143 S C -0.672 173.859 174.600 -0.114 0.000 1.124 143 S CA -0.865 57.341 58.200 0.010 0.000 0.869 143 S CB 1.623 64.816 63.200 -0.012 0.000 1.105 143 S HN 0.757 nan 8.310 nan 0.000 0.472 144 I N 1.811 122.182 120.570 -0.332 0.000 2.588 144 I HA 0.243 4.413 4.170 -0.000 0.000 0.283 144 I C 1.038 177.054 176.117 -0.168 0.000 1.119 144 I CA -0.499 60.611 61.300 -0.316 0.000 1.419 144 I CB 0.559 38.265 38.000 -0.490 0.000 1.394 144 I HN 0.686 nan 8.210 nan 0.000 0.562 145 R N 4.332 124.765 120.500 -0.111 0.000 2.758 145 R HA -0.071 4.269 4.340 -0.000 0.000 0.263 145 R C 1.215 177.470 176.300 -0.074 0.000 1.010 145 R CA 0.294 56.351 56.100 -0.071 0.000 1.114 145 R CB 0.507 30.780 30.300 -0.045 0.000 0.985 145 R HN 0.536 nan 8.270 nan 0.000 0.439 146 E N 3.438 123.605 120.200 -0.055 0.000 2.046 146 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 146 E C 0.937 177.512 176.600 -0.043 0.000 0.982 146 E CA 1.416 57.786 56.400 -0.050 0.000 0.800 146 E CB -0.258 29.420 29.700 -0.037 0.000 0.756 146 E HN 0.605 nan 8.360 nan 0.000 0.449 147 K N 0.780 121.160 120.400 -0.033 0.000 2.632 147 K HA 0.270 4.590 4.320 -0.000 0.000 0.196 147 K C 1.153 177.736 176.600 -0.027 0.000 1.023 147 K CA 0.853 57.124 56.287 -0.026 0.000 1.098 147 K CB 0.136 32.625 32.500 -0.019 0.000 0.862 147 K HN 0.100 nan 8.250 nan 0.000 0.504 148 A N 0.796 123.591 122.820 -0.041 0.000 2.340 148 A HA 0.141 4.461 4.320 -0.000 0.000 0.213 148 A C 1.309 178.855 177.584 -0.063 0.000 1.299 148 A CA -0.425 51.587 52.037 -0.043 0.000 0.994 148 A CB 0.123 19.096 19.000 -0.045 0.000 1.132 148 A HN 0.192 nan 8.150 nan 0.000 0.519 149 K N 0.656 121.008 120.400 -0.079 0.000 2.442 149 K HA -0.112 4.208 4.320 -0.000 0.000 0.199 149 K C 1.001 177.565 176.600 -0.060 0.000 1.044 149 K CA 0.892 57.124 56.287 -0.092 0.000 0.941 149 K CB 0.010 32.457 32.500 -0.089 0.000 0.759 149 K HN 0.150 nan 8.250 nan 0.000 0.472 150 K N 1.039 121.413 120.400 -0.042 0.000 2.296 150 K HA -0.019 4.301 4.320 -0.000 0.000 0.200 150 K C 0.599 177.188 176.600 -0.019 0.000 1.048 150 K CA 0.448 56.719 56.287 -0.027 0.000 0.966 150 K CB -0.099 32.389 32.500 -0.021 0.000 0.754 150 K HN 0.217 nan 8.250 nan 0.000 0.466 151 Q N 1.368 121.156 119.800 -0.021 0.000 2.262 151 Q HA -0.050 4.290 4.340 -0.000 0.000 0.298 151 Q C 0.790 176.787 176.000 -0.004 0.000 1.083 151 Q CA -0.050 55.749 55.803 -0.008 0.000 0.962 151 Q CB 0.592 29.326 28.738 -0.006 0.000 1.104 151 Q HN 0.230 nan 8.270 nan 0.000 0.376 152 S N 4.290 119.992 115.700 0.003 0.000 2.359 152 S HA -0.316 4.154 4.470 -0.000 0.000 0.224 152 S C 1.701 176.308 174.600 0.011 0.000 1.035 152 S CA 1.318 59.521 58.200 0.005 0.000 1.018 152 S CB -0.403 62.802 63.200 0.008 0.000 0.876 152 S HN 0.838 nan 8.310 nan 0.000 0.448 153 R N 1.673 122.183 120.500 0.017 0.000 2.162 153 R HA -0.190 4.150 4.340 -0.000 0.000 0.245 153 R C 2.272 178.590 176.300 0.031 0.000 1.129 153 R CA 2.185 58.300 56.100 0.026 0.000 0.940 153 R CB -1.275 29.043 30.300 0.030 0.000 0.875 153 R HN 0.387 nan 8.270 nan 0.000 0.437 154 V N 1.377 121.307 119.914 0.026 0.000 2.407 154 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 154 V C 2.179 178.298 176.094 0.041 0.000 1.055 154 V CA 2.097 64.421 62.300 0.040 0.000 1.049 154 V CB -0.406 31.420 31.823 0.005 0.000 0.662 154 V HN 0.449 nan 8.190 nan 0.000 0.455 155 K N 0.584 120.994 120.400 0.018 0.000 2.000 155 K HA -0.237 4.083 4.320 -0.000 0.000 0.218 155 K C 2.393 179.007 176.600 0.024 0.000 1.053 155 K CA 1.913 58.210 56.287 0.017 0.000 0.946 155 K CB -0.916 31.587 32.500 0.005 0.000 0.723 155 K HN 0.595 nan 8.250 nan 0.000 0.446 156 A N 1.696 124.529 122.820 0.021 0.000 1.940 156 A HA -0.294 4.026 4.320 -0.000 0.000 0.221 156 A C 2.439 180.037 177.584 0.023 0.000 1.190 156 A CA 2.557 54.607 52.037 0.020 0.000 0.647 156 A CB -0.996 18.017 19.000 0.023 0.000 0.821 156 A HN 0.461 nan 8.150 nan 0.000 0.457 157 A N -0.574 122.268 122.820 0.037 0.000 1.873 157 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 157 A C 2.107 179.695 177.584 0.006 0.000 1.193 157 A CA 1.952 54.011 52.037 0.036 0.000 0.629 157 A CB -0.746 18.300 19.000 0.077 0.000 0.826 157 A HN 0.533 nan 8.150 nan 0.000 0.447 158 L N -0.271 120.971 121.223 0.032 0.000 2.141 158 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 158 L C 2.515 179.372 176.870 -0.021 0.000 1.094 158 L CA 1.667 56.511 54.840 0.007 0.000 0.763 158 L CB -0.576 41.520 42.059 0.060 0.000 0.908 158 L HN 0.573 nan 8.230 nan 0.000 0.437 159 E N 0.700 120.896 120.200 -0.008 0.000 2.033 159 E HA -0.250 4.100 4.350 -0.000 0.000 0.199 159 E C 2.197 178.780 176.600 -0.027 0.000 1.011 159 E CA 1.525 57.916 56.400 -0.014 0.000 0.815 159 E CB -0.064 29.634 29.700 -0.003 0.000 0.755 159 E HN 0.277 nan 8.360 nan 0.000 0.451 160 L N 1.038 122.246 121.223 -0.025 0.000 2.043 160 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 160 L C 2.745 179.570 176.870 -0.075 0.000 1.075 160 L CA 1.993 56.813 54.840 -0.034 0.000 0.752 160 L CB -1.896 40.151 42.059 -0.019 0.000 0.891 160 L HN 0.230 nan 8.230 nan 0.000 0.432 161 A N -0.514 122.241 122.820 -0.110 0.000 1.908 161 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 161 A C 2.204 179.709 177.584 -0.132 0.000 1.181 161 A CA 1.759 53.695 52.037 -0.169 0.000 0.627 161 A CB -0.509 18.370 19.000 -0.202 0.000 0.818 161 A HN 0.510 nan 8.150 nan 0.000 0.445 162 E N -0.981 119.164 120.200 -0.091 0.000 2.070 162 E HA -0.272 4.078 4.350 -0.000 0.000 0.197 162 E C 1.999 178.561 176.600 -0.064 0.000 1.004 162 E CA 1.496 57.852 56.400 -0.073 0.000 0.805 162 E CB -0.153 29.518 29.700 -0.049 0.000 0.744 162 E HN 0.649 nan 8.360 nan 0.000 0.451 163 Q N 0.508 120.275 119.800 -0.054 0.000 2.557 163 Q HA -0.024 4.316 4.340 -0.000 0.000 0.217 163 Q C 0.502 176.473 176.000 -0.048 0.000 0.978 163 Q CA 0.617 56.397 55.803 -0.039 0.000 0.950 163 Q CB 0.131 28.855 28.738 -0.023 0.000 0.991 163 Q HN 0.073 nan 8.270 nan 0.000 0.533 164 R N -1.542 118.910 120.500 -0.079 0.000 2.893 164 R HA 0.201 4.541 4.340 -0.000 0.000 0.159 164 R C 0.864 177.108 176.300 -0.094 0.000 1.366 164 R CA 0.153 56.194 56.100 -0.098 0.000 0.929 164 R CB 0.008 30.211 30.300 -0.160 0.000 1.796 164 R HN 0.041 nan 8.270 nan 0.000 0.464 165 E N 0.800 120.926 120.200 -0.123 0.000 2.290 165 E HA 0.048 4.398 4.350 -0.000 0.000 0.199 165 E C -0.891 175.639 176.600 -0.116 0.000 0.912 165 E CA 0.359 56.700 56.400 -0.098 0.000 0.924 165 E CB 0.376 30.023 29.700 -0.088 0.000 0.901 165 E HN 0.353 nan 8.360 nan 0.000 0.487 166 K N 1.340 121.637 120.400 -0.172 0.000 6.451 166 K HA -0.070 4.249 4.320 -0.000 0.000 0.695 166 K C -2.428 174.031 176.600 -0.235 0.000 1.739 166 K CA 0.405 56.568 56.287 -0.208 0.000 1.661 166 K CB -0.710 31.696 32.500 -0.156 0.000 1.886 166 K HN 0.233 nan 8.250 nan 0.000 0.334 167 P HA -0.039 nan 4.420 nan 0.000 0.269 167 P C 0.397 177.417 177.300 -0.466 0.000 1.211 167 P CA 0.044 62.755 63.100 -0.648 0.000 0.781 167 P CB 0.633 31.474 31.700 -1.431 0.000 0.877 168 T N -1.611 112.803 114.554 -0.234 0.000 3.039 168 T HA 0.001 4.351 4.350 -0.000 0.000 0.250 168 T C 1.032 175.706 174.700 -0.042 0.000 1.052 168 T CA 0.412 62.491 62.100 -0.034 0.000 1.125 168 T CB -0.477 68.476 68.868 0.142 0.000 0.908 168 T HN 0.672 nan 8.240 nan 0.000 0.473 169 W N 3.435 124.659 121.300 -0.126 0.000 3.466 169 W HA 0.574 5.233 4.660 -0.000 0.000 0.323 169 W C -0.951 175.413 176.519 -0.259 0.000 1.264 169 W CA -1.086 56.140 57.345 -0.198 0.000 1.750 169 W CB -0.798 28.521 29.460 -0.235 0.000 1.040 169 W HN 0.003 nan 8.180 nan 0.000 0.742 170 L N -0.376 120.555 121.223 -0.486 0.000 2.795 170 L HA 0.377 4.717 4.340 -0.000 0.000 0.260 170 L C -0.403 176.303 176.870 -0.274 0.000 0.935 170 L CA -2.195 52.422 54.840 -0.371 0.000 0.985 170 L CB 0.242 42.055 42.059 -0.410 0.000 1.433 170 L HN 0.213 nan 8.230 nan 0.000 0.447 171 E N 1.929 122.034 120.200 -0.159 0.000 2.374 171 E HA 0.713 5.063 4.350 -0.000 0.000 0.260 171 E C -0.870 175.673 176.600 -0.095 0.000 1.101 171 E CA -0.964 55.367 56.400 -0.116 0.000 0.907 171 E CB 2.595 32.255 29.700 -0.067 0.000 1.014 171 E HN 0.634 nan 8.360 nan 0.000 0.427 172 V N 1.952 121.819 119.914 -0.078 0.000 2.775 172 V HA 0.128 4.248 4.120 -0.000 0.000 0.295 172 V C -1.933 174.157 176.094 -0.006 0.000 1.226 172 V CA -0.829 61.445 62.300 -0.044 0.000 0.934 172 V CB 1.925 33.675 31.823 -0.120 0.000 1.056 172 V HN 0.882 nan 8.190 nan 0.000 0.436 173 D N 5.674 126.098 120.400 0.039 0.000 2.468 173 D HA 0.508 5.148 4.640 -0.000 0.000 0.218 173 D C 1.077 177.418 176.300 0.069 0.000 1.155 173 D CA 0.449 54.471 54.000 0.037 0.000 0.924 173 D CB 1.566 42.383 40.800 0.029 0.000 1.029 173 D HN 0.761 nan 8.370 nan 0.000 0.515 174 A N 3.047 125.902 122.820 0.059 0.000 2.076 174 A HA -0.039 4.280 4.320 -0.000 0.000 0.220 174 A C 2.075 179.684 177.584 0.041 0.000 1.160 174 A CA 1.575 53.658 52.037 0.078 0.000 0.653 174 A CB -0.569 18.457 19.000 0.043 0.000 0.801 174 A HN 0.586 nan 8.150 nan 0.000 0.455 175 G N -0.007 108.805 108.800 0.020 0.000 2.418 175 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 175 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 175 G C 1.578 176.476 174.900 -0.003 0.000 1.158 175 G CA 1.444 46.547 45.100 0.005 0.000 0.771 175 G HN 0.622 nan 8.290 nan 0.000 0.545 176 K N -0.422 119.980 120.400 0.003 0.000 2.352 176 K HA 0.286 4.606 4.320 -0.000 0.000 0.194 176 K C 1.177 177.752 176.600 -0.042 0.000 1.038 176 K CA 0.062 56.341 56.287 -0.014 0.000 1.023 176 K CB -0.221 32.277 32.500 -0.003 0.000 0.840 176 K HN 0.172 nan 8.250 nan 0.000 0.519 177 M N 1.092 120.676 119.600 -0.026 0.000 2.427 177 M HA -0.227 4.253 4.480 -0.000 0.000 0.204 177 M C -0.880 175.333 176.300 -0.145 0.000 0.413 177 M CA 0.893 56.098 55.300 -0.159 0.000 0.507 177 M CB -1.537 30.862 32.600 -0.335 0.000 1.823 177 M HN 0.347 nan 8.290 nan 0.000 0.859 178 E N -0.431 119.817 120.200 0.080 0.000 2.272 178 E HA 0.768 5.118 4.350 -0.000 0.000 0.269 178 E C -0.215 176.509 176.600 0.207 0.000 0.877 178 E CA -0.300 56.173 56.400 0.123 0.000 0.755 178 E CB 2.191 31.919 29.700 0.047 0.000 1.192 178 E HN 0.317 nan 8.360 nan 0.000 0.422 179 G N 1.289 110.224 108.800 0.225 0.000 2.619 179 G HA2 0.560 4.520 3.960 -0.000 0.000 0.296 179 G HA3 0.560 4.520 3.960 -0.000 0.000 0.296 179 G C -1.176 173.786 174.900 0.103 0.000 1.334 179 G CA -0.465 44.711 45.100 0.127 0.000 0.934 179 G HN 0.369 nan 8.290 nan 0.000 0.476 180 T N 0.589 115.183 114.554 0.066 0.000 2.824 180 T HA 0.342 4.692 4.350 -0.000 0.000 0.282 180 T C -1.011 173.762 174.700 0.121 0.000 0.993 180 T CA -0.291 61.867 62.100 0.096 0.000 0.967 180 T CB 1.592 70.497 68.868 0.061 0.000 0.960 180 T HN 0.360 nan 8.240 nan 0.000 0.441 181 F N 4.023 123.997 119.950 0.040 0.000 2.541 181 F HA 0.286 4.813 4.527 -0.000 0.000 0.347 181 F C 1.410 177.259 175.800 0.082 0.000 1.242 181 F CA -0.474 57.568 58.000 0.069 0.000 1.123 181 F CB 0.083 39.147 39.000 0.106 0.000 1.354 181 F HN 0.553 nan 8.300 nan 0.000 0.621 182 K N 3.848 124.119 120.400 -0.216 0.000 1.978 182 K HA -0.075 4.245 4.320 -0.000 0.000 0.214 182 K C 0.329 176.823 176.600 -0.178 0.000 1.049 182 K CA 1.566 57.765 56.287 -0.146 0.000 0.939 182 K CB 0.290 32.716 32.500 -0.123 0.000 0.721 182 K HN 0.583 nan 8.250 nan 0.000 0.441 183 R N -0.773 119.542 120.500 -0.309 0.000 2.846 183 R HA 0.320 4.660 4.340 -0.000 0.000 0.263 183 R C -1.082 175.012 176.300 -0.343 0.000 1.080 183 R CA -1.039 54.939 56.100 -0.203 0.000 0.961 183 R CB 0.830 31.090 30.300 -0.067 0.000 1.231 183 R HN -0.161 nan 8.270 nan 0.000 0.465 184 K N 2.258 122.589 120.400 -0.115 0.000 2.270 184 K HA 0.242 4.562 4.320 -0.000 0.000 0.276 184 K C -2.139 174.297 176.600 -0.273 0.000 1.023 184 K CA -1.504 54.733 56.287 -0.083 0.000 0.955 184 K CB 0.539 33.041 32.500 0.004 0.000 0.975 184 K HN 0.377 nan 8.250 nan 0.000 0.471 185 P HA 0.060 nan 4.420 nan 0.000 0.272 185 P C 0.278 177.330 177.300 -0.413 0.000 1.230 185 P CA -0.134 62.467 63.100 -0.831 0.000 0.788 185 P CB 0.955 31.802 31.700 -1.423 0.000 0.949 186 E N 1.397 121.405 120.200 -0.319 0.000 2.011 186 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 186 E C 1.440 177.937 176.600 -0.172 0.000 0.979 186 E CA 1.203 57.495 56.400 -0.180 0.000 0.822 186 E CB 0.065 29.699 29.700 -0.111 0.000 0.782 186 E HN 0.559 nan 8.360 nan 0.000 0.459 187 R N -1.589 118.812 120.500 -0.166 0.000 1.520 187 R HA -0.082 4.258 4.340 -0.000 0.000 0.031 187 R C 1.421 177.676 176.300 -0.075 0.000 0.821 187 R CA 1.215 57.245 56.100 -0.117 0.000 3.557 187 R CB -1.320 28.930 30.300 -0.084 0.000 0.704 187 R HN 0.129 nan 8.270 nan 0.000 0.583 188 S N 0.556 116.221 115.700 -0.058 0.000 2.653 188 S HA -0.015 4.455 4.470 -0.000 0.000 0.233 188 S C 0.389 174.985 174.600 -0.007 0.000 0.970 188 S CA 0.982 59.167 58.200 -0.026 0.000 0.947 188 S CB 0.049 63.236 63.200 -0.021 0.000 0.771 188 S HN 0.617 nan 8.310 nan 0.000 0.538 189 D N -0.270 120.116 120.400 -0.022 0.000 2.500 189 D HA 0.223 4.863 4.640 -0.000 0.000 0.218 189 D C 1.222 177.552 176.300 0.049 0.000 1.140 189 D CA -0.366 53.663 54.000 0.049 0.000 0.830 189 D CB -0.274 40.601 40.800 0.125 0.000 1.055 189 D HN 0.424 nan 8.370 nan 0.000 0.512 190 L N 0.096 121.287 121.223 -0.053 0.000 2.349 190 L HA 0.180 4.520 4.340 -0.000 0.000 0.200 190 L C 0.979 177.868 176.870 0.032 0.000 1.064 190 L CA 0.324 55.134 54.840 -0.051 0.000 0.821 190 L CB 0.074 42.027 42.059 -0.177 0.000 1.027 190 L HN -0.108 nan 8.230 nan 0.000 0.476 191 S N 0.408 116.117 115.700 0.014 0.000 3.272 191 S HA 0.212 4.682 4.470 -0.000 0.000 0.265 191 S C 0.638 175.279 174.600 0.069 0.000 1.555 191 S CA 0.517 58.739 58.200 0.037 0.000 1.236 191 S CB -0.146 63.066 63.200 0.020 0.000 0.637 191 S HN 0.744 nan 8.310 nan 0.000 0.397 192 A N 0.109 122.966 122.820 0.063 0.000 3.563 192 A HA 0.076 4.396 4.320 -0.000 0.000 0.059 192 A C -0.503 177.119 177.584 0.064 0.000 1.300 192 A CA 0.199 52.280 52.037 0.073 0.000 1.195 192 A CB -1.016 18.047 19.000 0.105 0.000 0.853 192 A HN 0.594 nan 8.150 nan 0.000 0.406 193 D N 1.163 121.606 120.400 0.071 0.000 2.388 193 D HA 0.291 4.931 4.640 -0.000 0.000 0.221 193 D C -0.060 176.276 176.300 0.060 0.000 1.133 193 D CA 0.445 54.479 54.000 0.057 0.000 0.831 193 D CB -0.013 40.815 40.800 0.046 0.000 0.962 193 D HN 0.509 nan 8.370 nan 0.000 0.502 194 I N 0.399 121.012 120.570 0.071 0.000 2.291 194 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 194 I C -0.304 175.865 176.117 0.087 0.000 1.050 194 I CA -0.768 60.574 61.300 0.070 0.000 1.245 194 I CB 0.324 38.370 38.000 0.077 0.000 1.405 194 I HN -0.369 nan 8.210 nan 0.000 0.478 195 N N 6.402 125.168 118.700 0.110 0.000 2.739 195 N HA -0.018 4.722 4.740 -0.000 0.000 0.266 195 N C 1.526 177.177 175.510 0.235 0.000 1.168 195 N CA -0.136 53.058 53.050 0.239 0.000 1.055 195 N CB 0.337 39.005 38.487 0.301 0.000 1.393 195 N HN 0.586 nan 8.380 nan 0.000 0.514 196 E N 1.617 121.925 120.200 0.180 0.000 2.187 196 E HA -0.348 4.002 4.350 -0.000 0.000 0.199 196 E C 1.030 177.717 176.600 0.144 0.000 1.004 196 E CA 1.628 58.098 56.400 0.117 0.000 0.813 196 E CB -0.678 29.064 29.700 0.070 0.000 0.736 196 E HN 0.857 nan 8.360 nan 0.000 0.468 197 H N 0.773 119.856 119.070 0.021 0.000 2.319 197 H HA -0.042 4.513 4.556 -0.000 0.000 0.299 197 H C 2.527 177.878 175.328 0.039 0.000 1.092 197 H CA 1.418 57.485 56.048 0.032 0.000 1.302 197 H CB -0.517 29.260 29.762 0.026 0.000 1.373 197 H HN 0.045 nan 8.280 nan 0.000 0.497 198 L N 1.243 122.166 121.223 -0.500 0.000 1.997 198 L HA -0.204 4.136 4.340 -0.000 0.000 0.216 198 L C 2.894 179.698 176.870 -0.111 0.000 1.074 198 L CA 2.069 56.705 54.840 -0.341 0.000 0.763 198 L CB -0.671 41.186 42.059 -0.336 0.000 0.890 198 L HN 0.581 nan 8.230 nan 0.000 0.434 199 I N -2.841 117.693 120.570 -0.060 0.000 2.614 199 I HA -0.142 4.028 4.170 -0.000 0.000 0.258 199 I C 2.292 178.376 176.117 -0.055 0.000 1.189 199 I CA 0.880 62.164 61.300 -0.027 0.000 1.462 199 I CB -0.337 37.670 38.000 0.012 0.000 1.092 199 I HN -0.020 nan 8.210 nan 0.000 0.442 200 V N 2.328 122.256 119.914 0.024 0.000 2.255 200 V HA -0.210 3.910 4.120 -0.000 0.000 0.243 200 V C 2.595 178.744 176.094 0.091 0.000 1.038 200 V CA 2.178 64.548 62.300 0.118 0.000 1.008 200 V CB -0.795 31.147 31.823 0.199 0.000 0.645 200 V HN 0.422 nan 8.190 nan 0.000 0.449 201 E N 0.135 120.381 120.200 0.077 0.000 2.086 201 E HA -0.324 4.026 4.350 -0.000 0.000 0.200 201 E C 2.183 178.831 176.600 0.079 0.000 1.012 201 E CA 1.801 58.244 56.400 0.073 0.000 0.812 201 E CB -0.391 29.333 29.700 0.039 0.000 0.743 201 E HN 0.473 nan 8.360 nan 0.000 0.453 202 L N -0.207 121.072 121.223 0.094 0.000 2.127 202 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 202 L C 1.875 178.827 176.870 0.138 0.000 1.089 202 L CA 1.432 56.362 54.840 0.151 0.000 0.757 202 L CB -0.062 42.117 42.059 0.201 0.000 0.899 202 L HN 0.177 nan 8.230 nan 0.000 0.434 203 Y N -1.952 118.213 120.300 -0.225 0.000 2.479 203 Y HA -0.034 4.516 4.550 -0.000 0.000 0.283 203 Y C 2.476 178.264 175.900 -0.187 0.000 1.109 203 Y CA 0.453 58.324 58.100 -0.383 0.000 1.239 203 Y CB 0.199 37.975 38.460 -1.141 0.000 1.108 203 Y HN 0.197 nan 8.280 nan 0.000 0.548 204 S N 0.093 115.842 115.700 0.081 0.000 2.701 204 S HA 0.030 4.499 4.470 -0.000 0.000 0.220 204 S C 0.546 175.185 174.600 0.065 0.000 0.954 204 S CA -0.179 58.101 58.200 0.132 0.000 0.936 204 S CB -0.176 63.134 63.200 0.184 0.000 0.777 204 S HN 0.204 nan 8.310 nan 0.000 0.518 205 K N 0.000 120.416 120.400 0.027 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.292 56.287 0.009 0.000 0.838 205 K CB 0.000 32.508 32.500 0.013 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543