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 3ofb_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 0.000 177.631 177.584 0.078 0.000 1.274 1 A CA 0.000 52.074 52.037 0.062 0.000 0.836 1 A CB 0.000 19.030 19.000 0.051 0.000 0.831 2 R N 0.696 121.241 120.500 0.075 0.000 2.817 2 R HA 0.201 4.541 4.340 -0.000 0.000 0.264 2 R C 1.284 177.651 176.300 0.111 0.000 1.009 2 R CA 0.623 56.781 56.100 0.097 0.000 1.133 2 R CB -0.052 30.293 30.300 0.076 0.000 1.013 2 R HN 0.895 nan 8.270 nan 0.000 0.453 3 Y N 2.239 122.557 120.300 0.029 0.000 2.009 3 Y HA -0.272 4.278 4.550 -0.000 0.000 0.260 3 Y C 1.292 177.202 175.900 0.017 0.000 1.118 3 Y CA 2.423 60.535 58.100 0.020 0.000 1.087 3 Y CB -0.025 38.443 38.460 0.013 0.000 0.970 3 Y HN 0.534 nan 8.280 nan 0.000 0.481 4 L N -2.425 118.573 121.223 -0.375 0.000 2.804 4 L HA -0.209 4.131 4.340 -0.000 0.000 0.451 4 L C 1.177 177.683 176.870 -0.607 0.000 0.725 4 L CA 0.249 54.857 54.840 -0.386 0.000 2.793 4 L CB -2.068 39.842 42.059 -0.249 0.000 0.947 4 L HN 0.612 nan 8.230 nan 0.000 0.660 5 G N 0.753 108.642 108.800 -1.519 0.000 2.525 5 G HA2 0.404 4.363 3.960 -0.000 0.000 0.276 5 G HA3 0.404 4.363 3.960 -0.000 0.000 0.276 5 G C -2.315 172.557 174.900 -0.048 0.000 1.388 5 G CA -0.156 44.505 45.100 -0.731 0.000 1.050 5 G HN 0.095 nan 8.290 nan 0.000 0.520 6 P HA 0.261 nan 4.420 nan 0.000 0.275 6 P C -0.260 177.184 177.300 0.241 0.000 1.228 6 P CA -0.176 63.012 63.100 0.147 0.000 0.786 6 P CB 1.774 33.524 31.700 0.084 0.000 0.927 7 K N 1.205 121.691 120.400 0.143 0.000 2.329 7 K HA 0.101 4.421 4.320 -0.000 0.000 0.198 7 K C 1.839 178.441 176.600 0.003 0.000 1.085 7 K CA 0.084 56.420 56.287 0.081 0.000 0.961 7 K CB -0.250 32.293 32.500 0.072 0.000 0.971 7 K HN 0.214 nan 8.250 nan 0.000 0.502 8 L N 2.626 123.853 121.223 0.007 0.000 2.081 8 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 8 L C 2.091 178.945 176.870 -0.026 0.000 1.080 8 L CA 1.728 56.557 54.840 -0.019 0.000 0.754 8 L CB -0.771 41.281 42.059 -0.012 0.000 0.893 8 L HN 0.198 nan 8.230 nan 0.000 0.433 9 K N -0.870 119.526 120.400 -0.006 0.000 2.032 9 K HA -0.274 4.046 4.320 -0.000 0.000 0.218 9 K C 2.009 178.583 176.600 -0.045 0.000 1.054 9 K CA 1.592 57.873 56.287 -0.011 0.000 0.941 9 K CB -0.250 32.263 32.500 0.022 0.000 0.720 9 K HN 0.097 nan 8.250 nan 0.000 0.449 10 L N 0.984 122.161 121.223 -0.075 0.000 1.963 10 L HA -0.281 4.059 4.340 -0.000 0.000 0.220 10 L C 2.384 179.189 176.870 -0.109 0.000 1.076 10 L CA 1.758 56.519 54.840 -0.131 0.000 0.772 10 L CB -1.128 40.802 42.059 -0.216 0.000 0.892 10 L HN 0.149 nan 8.230 nan 0.000 0.435 11 S N -1.055 114.583 115.700 -0.103 0.000 2.426 11 S HA -0.293 4.177 4.470 -0.000 0.000 0.220 11 S C 1.920 176.469 174.600 -0.085 0.000 1.040 11 S CA 1.449 59.586 58.200 -0.106 0.000 1.094 11 S CB -0.446 62.681 63.200 -0.121 0.000 1.072 11 S HN 0.287 nan 8.310 nan 0.000 0.415 12 R N 0.880 121.337 120.500 -0.071 0.000 2.327 12 R HA -0.359 3.981 4.340 -0.000 0.000 0.239 12 R C 2.375 178.646 176.300 -0.049 0.000 1.085 12 R CA 2.477 58.545 56.100 -0.053 0.000 0.890 12 R CB -0.432 29.845 30.300 -0.039 0.000 0.983 12 R HN 0.265 nan 8.270 nan 0.000 0.419 13 R N 0.955 121.425 120.500 -0.049 0.000 2.115 13 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 13 R C 1.520 177.789 176.300 -0.052 0.000 1.133 13 R CA 2.482 58.555 56.100 -0.045 0.000 0.935 13 R CB -0.593 29.677 30.300 -0.050 0.000 0.853 13 R HN 0.462 nan 8.270 nan 0.000 0.433 14 E N -0.451 119.709 120.200 -0.065 0.000 2.511 14 E HA 0.083 4.432 4.350 -0.000 0.000 0.196 14 E C 0.814 177.378 176.600 -0.060 0.000 1.066 14 E CA 0.727 57.087 56.400 -0.066 0.000 0.871 14 E CB -0.040 29.614 29.700 -0.077 0.000 0.863 14 E HN 0.669 nan 8.360 nan 0.000 0.520 15 G N 1.821 110.586 108.800 -0.058 0.000 2.179 15 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 15 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 15 G C 0.212 175.074 174.900 -0.063 0.000 1.010 15 G CA 1.012 46.080 45.100 -0.053 0.000 0.736 15 G HN 0.311 nan 8.290 nan 0.000 0.513 16 T N -1.051 113.452 114.554 -0.085 0.000 2.868 16 T HA 0.475 4.825 4.350 -0.000 0.000 0.306 16 T C -1.091 173.504 174.700 -0.176 0.000 1.224 16 T CA -0.601 61.433 62.100 -0.110 0.000 1.012 16 T CB 2.128 70.943 68.868 -0.088 0.000 1.221 16 T HN 0.112 nan 8.240 nan 0.000 0.499 17 D N 0.985 121.225 120.400 -0.265 0.000 2.417 17 D HA 0.135 4.775 4.640 -0.000 0.000 0.250 17 D C 0.471 176.426 176.300 -0.576 0.000 1.166 17 D CA -0.150 53.586 54.000 -0.440 0.000 0.881 17 D CB 0.620 41.063 40.800 -0.594 0.000 1.164 17 D HN 0.447 nan 8.370 nan 0.000 0.467 18 L N 3.757 124.742 121.223 -0.396 0.000 2.640 18 L HA 0.152 4.492 4.340 -0.000 0.000 0.230 18 L C 0.669 177.509 176.870 -0.050 0.000 1.123 18 L CA -0.238 54.480 54.840 -0.203 0.000 0.900 18 L CB -0.217 41.773 42.059 -0.116 0.000 1.146 18 L HN 0.479 nan 8.230 nan 0.000 0.484 19 F N -2.124 117.788 119.950 -0.063 0.000 2.825 19 F HA -0.294 4.233 4.527 -0.000 0.000 0.358 19 F C 0.806 176.556 175.800 -0.082 0.000 0.639 19 F CA 0.019 57.989 58.000 -0.050 0.000 1.153 19 F CB -1.964 37.013 39.000 -0.038 0.000 1.610 19 F HN -0.074 nan 8.300 nan 0.000 0.305 20 L N 1.265 122.496 121.223 0.013 0.000 2.516 20 L HA -0.033 4.307 4.340 -0.000 0.000 0.288 20 L C 1.463 178.339 176.870 0.010 0.000 1.246 20 L CA 0.390 55.218 54.840 -0.019 0.000 0.844 20 L CB 0.085 42.115 42.059 -0.048 0.000 1.106 20 L HN 0.263 nan 8.230 nan 0.000 0.509 21 K N 1.357 121.770 120.400 0.021 0.000 3.730 21 K HA -0.211 4.109 4.320 -0.000 0.000 0.276 21 K C -0.224 176.406 176.600 0.051 0.000 0.904 21 K CA 0.576 56.883 56.287 0.033 0.000 0.741 21 K CB -0.503 32.009 32.500 0.020 0.000 1.542 21 K HN 0.707 nan 8.250 nan 0.000 0.446 22 S N 0.565 116.319 115.700 0.091 0.000 2.677 22 S HA 0.839 5.309 4.470 -0.000 0.000 0.290 22 S C 0.123 174.790 174.600 0.110 0.000 1.124 22 S CA 0.323 58.603 58.200 0.133 0.000 1.017 22 S CB 1.349 64.695 63.200 0.243 0.000 1.215 22 S HN 1.411 nan 8.310 nan 0.000 0.524 23 G N -0.259 108.612 108.800 0.118 0.000 2.764 23 G HA2 0.236 4.196 3.960 -0.000 0.000 0.686 23 G HA3 0.236 4.196 3.960 -0.000 0.000 0.686 23 G C 0.045 174.981 174.900 0.059 0.000 1.258 23 G CA -0.398 44.750 45.100 0.079 0.000 0.846 23 G HN 2.294 nan 8.290 nan 0.000 0.596 24 V N 0.506 120.447 119.914 0.046 0.000 3.914 24 V HA -0.312 3.808 4.120 -0.000 0.000 0.544 24 V C 1.713 177.825 176.094 0.030 0.000 0.973 24 V CA 2.271 64.591 62.300 0.033 0.000 2.144 24 V CB -1.186 30.653 31.823 0.027 0.000 2.448 24 V HN 2.909 nan 8.190 nan 0.000 0.526 25 R N 0.229 120.741 120.500 0.020 0.000 3.110 25 R HA -0.401 3.939 4.340 -0.000 0.000 0.325 25 R C 1.917 178.222 176.300 0.009 0.000 0.816 25 R CA 4.137 60.245 56.100 0.013 0.000 0.429 25 R CB -1.988 28.318 30.300 0.011 0.000 0.588 25 R HN 2.784 nan 8.270 nan 0.000 0.271 26 A N 0.422 123.246 122.820 0.007 0.000 4.264 26 A HA -0.287 4.033 4.320 -0.000 0.000 0.855 26 A C 0.917 178.491 177.584 -0.017 0.000 1.351 26 A CA 1.953 53.984 52.037 -0.009 0.000 2.862 26 A CB -1.293 17.703 19.000 -0.008 0.000 1.560 26 A HN 0.760 nan 8.150 nan 0.000 0.906 27 I N -0.430 120.124 120.570 -0.028 0.000 3.672 27 I HA -0.281 3.889 4.170 -0.000 0.000 0.126 27 I C 0.289 176.389 176.117 -0.028 0.000 1.009 27 I CA 1.144 62.427 61.300 -0.028 0.000 2.742 27 I CB -1.975 36.022 38.000 -0.005 0.000 1.271 27 I HN 0.888 nan 8.210 nan 0.000 0.342 28 D N 2.613 122.988 120.400 -0.041 0.000 10.957 28 D HA -0.181 4.459 4.640 -0.000 0.000 0.361 28 D C 0.029 176.314 176.300 -0.024 0.000 3.111 28 D CA 1.756 55.736 54.000 -0.033 0.000 2.605 28 D CB 0.159 40.945 40.800 -0.024 0.000 1.159 28 D HN 0.896 nan 8.370 nan 0.000 0.941 29 T N 1.105 115.646 114.554 -0.021 0.000 0.542 29 T HA -0.116 4.234 4.350 -0.000 0.000 0.774 29 T C 0.999 175.691 174.700 -0.014 0.000 0.992 29 T CA 1.430 63.521 62.100 -0.015 0.000 4.076 29 T CB -0.425 68.437 68.868 -0.010 0.000 2.303 29 T HN 0.876 nan 8.240 nan 0.000 0.398 30 K N -1.513 118.881 120.400 -0.011 0.000 4.770 30 K HA -0.304 4.016 4.320 -0.000 0.000 0.417 30 K C 1.771 178.363 176.600 -0.012 0.000 0.474 30 K CA 2.417 58.698 56.287 -0.009 0.000 1.797 30 K CB -2.648 29.849 32.500 -0.005 0.000 1.001 30 K HN 0.879 nan 8.250 nan 0.000 0.567 31 C N 0.512 119.801 119.300 -0.019 0.000 2.425 31 C HA -0.006 4.454 4.460 -0.000 0.000 0.277 31 C C 1.732 176.706 174.990 -0.027 0.000 1.280 31 C CA 0.877 59.878 59.018 -0.028 0.000 1.744 31 C CB -0.880 26.834 27.740 -0.043 0.000 1.989 31 C HN 0.616 nan 8.230 nan 0.000 0.491 32 K N -1.778 118.608 120.400 -0.023 0.000 8.679 32 K HA -0.288 4.032 4.320 -0.000 0.000 0.496 32 K C 0.242 176.826 176.600 -0.026 0.000 0.364 32 K CA 1.620 57.895 56.287 -0.021 0.000 1.960 32 K CB -1.641 30.848 32.500 -0.018 0.000 0.676 32 K HN 0.345 nan 8.250 nan 0.000 0.974 33 I N 1.818 122.367 120.570 -0.034 0.000 8.714 33 I HA -0.292 3.877 4.170 -0.000 0.000 0.126 33 I C 0.854 176.950 176.117 -0.036 0.000 1.854 33 I CA 2.055 63.329 61.300 -0.043 0.000 2.050 33 I CB -0.039 37.930 38.000 -0.053 0.000 3.870 33 I HN 0.694 nan 8.210 nan 0.000 0.173 34 E N 4.607 124.784 120.200 -0.038 0.000 3.437 34 E HA -0.456 3.894 4.350 -0.000 0.000 0.407 34 E C 1.450 178.038 176.600 -0.021 0.000 1.489 34 E CA 3.134 59.516 56.400 -0.030 0.000 1.375 34 E CB -1.234 28.449 29.700 -0.028 0.000 1.472 34 E HN 1.037 nan 8.360 nan 0.000 0.418 35 Q N -1.259 118.531 119.800 -0.016 0.000 2.406 35 Q HA -0.329 4.011 4.340 -0.000 0.000 0.219 35 Q C 0.444 176.440 176.000 -0.006 0.000 2.055 35 Q CA 3.247 59.044 55.803 -0.011 0.000 0.948 35 Q CB -1.190 27.541 28.738 -0.012 0.000 0.872 35 Q HN 1.237 nan 8.270 nan 0.000 0.524 36 A N -0.275 122.540 122.820 -0.008 0.000 2.392 36 A HA 0.462 4.782 4.320 -0.000 0.000 0.289 36 A C -2.650 174.931 177.584 -0.005 0.000 1.309 36 A CA -0.645 51.390 52.037 -0.002 0.000 0.920 36 A CB 1.042 20.041 19.000 -0.002 0.000 1.395 36 A HN 0.106 nan 8.150 nan 0.000 0.511 37 P HA 0.224 nan 4.420 nan 0.000 0.261 37 P C 0.667 177.967 177.300 -0.000 0.000 1.297 37 P CA 1.781 64.877 63.100 -0.007 0.000 0.757 37 P CB 0.095 31.789 31.700 -0.010 0.000 1.149 38 G N -0.541 108.258 108.800 -0.001 0.000 2.308 38 G HA2 0.013 3.973 3.960 -0.000 0.000 0.182 38 G HA3 0.013 3.973 3.960 -0.000 0.000 0.182 38 G C -0.165 174.722 174.900 -0.022 0.000 1.488 38 G CA -0.157 44.939 45.100 -0.007 0.000 1.144 38 G HN 0.067 nan 8.290 nan 0.000 0.608 39 Q N -0.285 119.482 119.800 -0.054 0.000 2.363 39 Q HA -0.379 3.961 4.340 -0.000 0.000 0.409 39 Q C 1.019 176.964 176.000 -0.092 0.000 1.118 39 Q CA 2.417 58.147 55.803 -0.121 0.000 0.966 39 Q CB -0.991 27.608 28.738 -0.231 0.000 1.795 39 Q HN 0.796 nan 8.270 nan 0.000 0.941 40 H N -0.177 118.892 119.070 -0.001 0.000 2.696 40 H HA 0.095 4.651 4.556 -0.000 0.000 0.288 40 H C 1.457 176.782 175.328 -0.003 0.000 1.096 40 H CA 0.972 57.019 56.048 -0.002 0.000 1.202 40 H CB -0.635 29.126 29.762 -0.000 0.000 1.279 40 H HN 0.492 nan 8.280 nan 0.000 0.630 41 G N -0.135 108.713 108.800 0.080 0.000 2.551 41 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.216 41 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.216 41 G C 1.771 176.692 174.900 0.036 0.000 1.137 41 G CA 0.438 45.566 45.100 0.046 0.000 0.798 41 G HN 0.448 nan 8.290 nan 0.000 0.536 42 A N 0.021 122.865 122.820 0.041 0.000 2.216 42 A HA 0.240 4.560 4.320 -0.000 0.000 0.214 42 A C 1.584 179.186 177.584 0.031 0.000 1.160 42 A CA 0.430 52.485 52.037 0.030 0.000 0.725 42 A CB -0.158 18.860 19.000 0.030 0.000 0.784 42 A HN 0.248 nan 8.150 nan 0.000 0.472 43 R N -0.265 120.260 120.500 0.041 0.000 2.649 43 R HA 0.371 4.711 4.340 -0.000 0.000 0.270 43 R C 0.248 176.555 176.300 0.012 0.000 1.105 43 R CA 0.096 56.212 56.100 0.025 0.000 1.193 43 R CB 0.176 30.489 30.300 0.021 0.000 1.120 43 R HN 0.188 nan 8.270 nan 0.000 0.561 44 K N 1.978 122.380 120.400 0.004 0.000 2.533 44 K HA 0.320 4.640 4.320 -0.000 0.000 0.207 44 K C -2.251 174.348 176.600 -0.002 0.000 1.052 44 K CA -1.672 54.615 56.287 0.000 0.000 1.030 44 K CB 0.588 33.088 32.500 -0.000 0.000 1.522 44 K HN 0.343 nan 8.250 nan 0.000 0.543 45 P HA 0.044 nan 4.420 nan 0.000 0.266 45 P C 0.284 177.583 177.300 -0.002 0.000 1.195 45 P CA -0.283 62.815 63.100 -0.003 0.000 0.768 45 P CB 0.789 32.487 31.700 -0.004 0.000 0.838 46 R N 1.321 121.822 120.500 0.001 0.000 2.127 46 R HA 0.145 4.485 4.340 -0.000 0.000 0.217 46 R C 0.185 176.488 176.300 0.006 0.000 1.074 46 R CA -0.146 55.956 56.100 0.003 0.000 0.991 46 R CB -0.913 29.390 30.300 0.005 0.000 0.895 46 R HN 0.382 nan 8.270 nan 0.000 0.450 47 L N 1.648 122.876 121.223 0.009 0.000 2.826 47 L HA -0.211 4.129 4.340 -0.000 0.000 0.520 47 L C 0.232 177.117 176.870 0.025 0.000 1.002 47 L CA 0.405 55.251 54.840 0.011 0.000 1.275 47 L CB -0.888 41.165 42.059 -0.009 0.000 1.319 47 L HN 0.385 nan 8.230 nan 0.000 0.648 48 S N 1.328 117.059 115.700 0.052 0.000 2.584 48 S HA 0.242 4.712 4.470 -0.000 0.000 0.270 48 S C 1.105 175.744 174.600 0.065 0.000 1.346 48 S CA 0.008 58.251 58.200 0.072 0.000 1.018 48 S CB 1.171 64.443 63.200 0.120 0.000 0.899 48 S HN 0.729 nan 8.310 nan 0.000 0.542 49 D N 0.585 121.024 120.400 0.064 0.000 2.191 49 D HA -0.272 4.367 4.640 -0.000 0.000 0.195 49 D C 1.452 177.793 176.300 0.069 0.000 1.003 49 D CA 2.169 56.202 54.000 0.056 0.000 0.867 49 D CB -0.385 40.453 40.800 0.064 0.000 0.926 49 D HN 0.767 nan 8.370 nan 0.000 0.450 50 Y N 0.416 120.717 120.300 0.001 0.000 2.070 50 Y HA -0.096 4.454 4.550 -0.000 0.000 0.279 50 Y C 2.419 178.315 175.900 -0.006 0.000 1.134 50 Y CA 2.526 60.625 58.100 -0.001 0.000 1.113 50 Y CB -0.922 37.538 38.460 -0.001 0.000 0.981 50 Y HN -0.011 nan 8.280 nan 0.000 0.487 51 G N 0.137 108.873 108.800 -0.106 0.000 2.547 51 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.221 51 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.221 51 G C 1.786 176.552 174.900 -0.224 0.000 1.140 51 G CA 1.737 46.713 45.100 -0.206 0.000 0.760 51 G HN 0.428 nan 8.290 nan 0.000 0.583 52 V N 0.665 120.500 119.914 -0.132 0.000 2.233 52 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 52 V C 2.997 178.995 176.094 -0.159 0.000 1.050 52 V CA 2.600 64.833 62.300 -0.111 0.000 1.010 52 V CB -0.700 31.090 31.823 -0.056 0.000 0.637 52 V HN 0.527 nan 8.190 nan 0.000 0.444 53 Q N -0.779 118.915 119.800 -0.177 0.000 2.112 53 Q HA -0.287 4.053 4.340 -0.000 0.000 0.206 53 Q C 2.220 178.074 176.000 -0.244 0.000 0.987 53 Q CA 2.068 57.760 55.803 -0.185 0.000 0.858 53 Q CB -0.495 28.165 28.738 -0.131 0.000 0.905 53 Q HN 0.548 nan 8.270 nan 0.000 0.420 54 L N 1.013 121.992 121.223 -0.406 0.000 1.970 54 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 54 L C 2.219 178.951 176.870 -0.230 0.000 1.071 54 L CA 1.921 56.528 54.840 -0.389 0.000 0.751 54 L CB -0.431 41.287 42.059 -0.568 0.000 0.889 54 L HN -0.046 nan 8.230 nan 0.000 0.432 55 R N -0.151 120.231 120.500 -0.198 0.000 2.091 55 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 55 R C 2.246 178.467 176.300 -0.132 0.000 1.136 55 R CA 1.415 57.430 56.100 -0.142 0.000 0.959 55 R CB -0.640 29.593 30.300 -0.111 0.000 0.856 55 R HN 0.513 nan 8.270 nan 0.000 0.437 56 E N 0.596 120.714 120.200 -0.135 0.000 2.023 56 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 56 E C 1.704 178.230 176.600 -0.123 0.000 1.003 56 E CA 2.171 58.501 56.400 -0.118 0.000 0.809 56 E CB -0.175 29.444 29.700 -0.136 0.000 0.755 56 E HN 0.274 nan 8.360 nan 0.000 0.449 57 K N 0.091 120.399 120.400 -0.153 0.000 2.097 57 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 57 K C 2.194 178.606 176.600 -0.312 0.000 1.049 57 K CA 1.720 57.880 56.287 -0.212 0.000 0.933 57 K CB -0.471 31.912 32.500 -0.195 0.000 0.717 57 K HN -0.000 nan 8.250 nan 0.000 0.442 58 Q N 1.179 120.841 119.800 -0.230 0.000 2.061 58 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 58 Q C 2.045 177.933 176.000 -0.187 0.000 0.984 58 Q CA 2.147 57.820 55.803 -0.217 0.000 0.846 58 Q CB -0.259 28.384 28.738 -0.158 0.000 0.902 58 Q HN 0.517 nan 8.270 nan 0.000 0.421 59 K N -0.585 119.733 120.400 -0.136 0.000 2.002 59 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 59 K C 1.928 178.499 176.600 -0.049 0.000 1.048 59 K CA 1.692 57.925 56.287 -0.090 0.000 0.930 59 K CB -0.417 32.044 32.500 -0.064 0.000 0.714 59 K HN 0.158 nan 8.250 nan 0.000 0.438 60 V N 1.856 121.761 119.914 -0.015 0.000 2.317 60 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 60 V C 2.691 178.872 176.094 0.144 0.000 1.065 60 V CA 2.122 64.492 62.300 0.117 0.000 1.049 60 V CB -0.552 31.361 31.823 0.149 0.000 0.651 60 V HN 0.407 nan 8.190 nan 0.000 0.450 61 R N -0.560 119.883 120.500 -0.096 0.000 2.081 61 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 61 R C 2.487 178.771 176.300 -0.025 0.000 1.131 61 R CA 1.268 57.298 56.100 -0.116 0.000 0.960 61 R CB -0.224 29.846 30.300 -0.383 0.000 0.856 61 R HN 0.443 nan 8.270 nan 0.000 0.436 62 R N 0.222 120.673 120.500 -0.083 0.000 2.189 62 R HA -0.039 4.301 4.340 -0.000 0.000 0.218 62 R C 2.100 178.349 176.300 -0.085 0.000 1.074 62 R CA 0.919 56.949 56.100 -0.118 0.000 0.991 62 R CB -0.309 29.894 30.300 -0.161 0.000 0.883 62 R HN 0.344 nan 8.270 nan 0.000 0.457 63 I N -0.634 119.913 120.570 -0.038 0.000 2.500 63 I HA -0.189 3.981 4.170 -0.000 0.000 0.252 63 I C 1.357 177.323 176.117 -0.252 0.000 1.142 63 I CA 1.181 62.409 61.300 -0.121 0.000 1.451 63 I CB -0.048 37.885 38.000 -0.112 0.000 1.093 63 I HN 0.018 nan 8.210 nan 0.000 0.430 64 Y N 0.199 120.480 120.300 -0.032 0.000 2.481 64 Y HA 0.273 4.823 4.550 -0.000 0.000 0.258 64 Y C 1.811 177.701 175.900 -0.016 0.000 1.103 64 Y CA 0.501 58.581 58.100 -0.033 0.000 1.287 64 Y CB 0.424 38.868 38.460 -0.027 0.000 1.108 64 Y HN 0.206 nan 8.280 nan 0.000 0.529 65 G N 0.554 109.421 108.800 0.112 0.000 2.132 65 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.228 65 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.228 65 G C -0.150 174.829 174.900 0.132 0.000 1.000 65 G CA 0.108 45.258 45.100 0.083 0.000 0.693 65 G HN 0.115 nan 8.290 nan 0.000 0.515 66 V N 0.355 120.372 119.914 0.173 0.000 2.953 66 V HA 0.697 4.817 4.120 -0.000 0.000 0.304 66 V C 1.114 177.315 176.094 0.178 0.000 1.073 66 V CA -0.728 61.703 62.300 0.218 0.000 1.064 66 V CB 1.477 33.495 31.823 0.325 0.000 1.047 66 V HN 0.217 nan 8.190 nan 0.000 0.478 67 L N 1.100 122.438 121.223 0.191 0.000 2.635 67 L HA 0.459 4.799 4.340 -0.000 0.000 0.250 67 L C 1.348 178.331 176.870 0.189 0.000 1.117 67 L CA 0.026 54.955 54.840 0.149 0.000 0.834 67 L CB 0.375 42.512 42.059 0.129 0.000 1.544 67 L HN 0.753 nan 8.230 nan 0.000 0.511 68 E N -0.096 120.188 120.200 0.140 0.000 1.996 68 E HA -0.131 4.219 4.350 -0.000 0.000 0.197 68 E C 2.084 178.816 176.600 0.221 0.000 1.002 68 E CA 1.332 57.830 56.400 0.165 0.000 0.840 68 E CB -0.048 29.708 29.700 0.094 0.000 0.786 68 E HN 0.281 nan 8.360 nan 0.000 0.469 69 R N 0.226 120.812 120.500 0.143 0.000 2.191 69 R HA -0.292 4.048 4.340 -0.000 0.000 0.248 69 R C 2.457 178.852 176.300 0.158 0.000 1.127 69 R CA 2.363 58.535 56.100 0.121 0.000 0.943 69 R CB -1.018 29.328 30.300 0.077 0.000 0.891 69 R HN 0.509 nan 8.270 nan 0.000 0.439 70 Q N -0.886 119.020 119.800 0.177 0.000 2.061 70 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 70 Q C 2.106 178.295 176.000 0.316 0.000 0.984 70 Q CA 1.824 57.728 55.803 0.169 0.000 0.846 70 Q CB -0.224 28.642 28.738 0.213 0.000 0.902 70 Q HN 0.302 nan 8.270 nan 0.000 0.421 71 F N 0.816 120.951 119.950 0.309 0.000 2.075 71 F HA -0.235 4.292 4.527 -0.000 0.000 0.297 71 F C 2.461 178.484 175.800 0.371 0.000 1.113 71 F CA 1.855 60.079 58.000 0.374 0.000 1.218 71 F CB -0.245 38.891 39.000 0.226 0.000 0.984 71 F HN 0.021 nan 8.300 nan 0.000 0.472 72 R N 0.993 121.849 120.500 0.594 0.000 2.179 72 R HA -0.310 4.030 4.340 -0.000 0.000 0.238 72 R C 1.882 178.379 176.300 0.329 0.000 1.119 72 R CA 2.607 59.008 56.100 0.502 0.000 0.915 72 R CB -1.325 29.108 30.300 0.222 0.000 0.870 72 R HN 0.369 nan 8.270 nan 0.000 0.432 73 N N -1.272 117.525 118.700 0.161 0.000 2.073 73 N HA -0.251 4.489 4.740 -0.000 0.000 0.199 73 N C 1.646 177.150 175.510 -0.010 0.000 1.023 73 N CA 2.118 55.187 53.050 0.031 0.000 0.880 73 N CB -0.583 37.849 38.487 -0.092 0.000 1.052 73 N HN 0.288 nan 8.380 nan 0.000 0.449 74 Y N -0.416 119.855 120.300 -0.049 0.000 2.102 74 Y HA -0.302 4.248 4.550 -0.000 0.000 0.280 74 Y C 2.300 178.101 175.900 -0.165 0.000 1.178 74 Y CA 1.767 59.757 58.100 -0.183 0.000 1.146 74 Y CB -0.855 37.370 38.460 -0.392 0.000 0.968 74 Y HN 0.236 nan 8.280 nan 0.000 0.504 75 Y N 0.765 121.021 120.300 -0.073 0.000 2.089 75 Y HA -0.285 4.265 4.550 -0.000 0.000 0.282 75 Y C 2.623 178.536 175.900 0.022 0.000 1.139 75 Y CA 2.203 60.278 58.100 -0.041 0.000 1.123 75 Y CB -0.580 37.939 38.460 0.098 0.000 0.980 75 Y HN 0.009 nan 8.280 nan 0.000 0.493 76 K N -0.208 120.380 120.400 0.313 0.000 2.163 76 K HA -0.353 3.967 4.320 -0.000 0.000 0.210 76 K C 2.047 178.640 176.600 -0.012 0.000 1.048 76 K CA 2.215 58.603 56.287 0.169 0.000 0.928 76 K CB -0.221 32.355 32.500 0.127 0.000 0.716 76 K HN 0.368 nan 8.250 nan 0.000 0.459 77 E N -0.130 120.039 120.200 -0.051 0.000 2.033 77 E HA -0.021 4.329 4.350 -0.000 0.000 0.189 77 E C 1.701 178.221 176.600 -0.133 0.000 0.979 77 E CA 1.378 57.726 56.400 -0.087 0.000 0.802 77 E CB -0.331 29.316 29.700 -0.087 0.000 0.763 77 E HN 0.340 nan 8.360 nan 0.000 0.449 78 A N 1.319 124.032 122.820 -0.178 0.000 1.971 78 A HA -0.267 4.053 4.320 -0.000 0.000 0.222 78 A C 2.432 179.847 177.584 -0.281 0.000 1.182 78 A CA 2.687 54.582 52.037 -0.236 0.000 0.649 78 A CB -1.309 17.508 19.000 -0.306 0.000 0.818 78 A HN 0.403 nan 8.150 nan 0.000 0.458 79 A N 0.173 122.763 122.820 -0.383 0.000 1.859 79 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 79 A C 2.038 179.529 177.584 -0.156 0.000 1.209 79 A CA 1.960 53.810 52.037 -0.312 0.000 0.639 79 A CB -0.595 18.265 19.000 -0.234 0.000 0.835 79 A HN 0.717 nan 8.150 nan 0.000 0.450 80 R N -1.465 118.968 120.500 -0.112 0.000 0.587 80 R HA 0.375 4.715 4.340 -0.000 0.000 0.048 80 R C 0.353 176.607 176.300 -0.077 0.000 0.448 80 R CA 0.244 56.299 56.100 -0.074 0.000 2.164 80 R CB -0.885 29.382 30.300 -0.056 0.000 0.482 80 R HN 0.364 nan 8.270 nan 0.000 0.806 81 L N 1.924 123.108 121.223 -0.064 0.000 3.833 81 L HA -0.354 3.986 4.340 -0.000 0.000 0.447 81 L C 0.451 177.288 176.870 -0.055 0.000 1.213 81 L CA 0.107 54.911 54.840 -0.059 0.000 0.801 81 L CB -1.175 40.842 42.059 -0.070 0.000 1.676 81 L HN 0.622 nan 8.230 nan 0.000 0.883 82 K N -1.417 118.956 120.400 -0.046 0.000 5.968 82 K HA -0.310 4.010 4.320 -0.000 0.000 0.416 82 K C 1.321 177.895 176.600 -0.043 0.000 0.672 82 K CA 2.244 58.508 56.287 -0.039 0.000 1.347 82 K CB -1.601 30.880 32.500 -0.031 0.000 1.063 82 K HN 0.695 nan 8.250 nan 0.000 0.824 83 G N 0.808 109.581 108.800 -0.045 0.000 2.518 83 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.284 83 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.284 83 G C 0.043 174.911 174.900 -0.054 0.000 1.362 83 G CA 0.319 45.392 45.100 -0.046 0.000 1.065 83 G HN 0.586 nan 8.290 nan 0.000 0.561 84 N N -0.823 117.846 118.700 -0.051 0.000 2.418 84 N HA 0.029 4.769 4.740 -0.000 0.000 0.277 84 N C 1.670 177.138 175.510 -0.071 0.000 1.317 84 N CA 0.401 53.420 53.050 -0.052 0.000 0.922 84 N CB 0.347 38.808 38.487 -0.044 0.000 1.194 84 N HN 0.339 nan 8.380 nan 0.000 0.485 85 T N 2.760 117.263 114.554 -0.084 0.000 2.653 85 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 85 T C 1.775 176.402 174.700 -0.121 0.000 1.035 85 T CA 1.778 63.797 62.100 -0.135 0.000 1.154 85 T CB -0.694 68.076 68.868 -0.164 0.000 0.862 85 T HN 0.794 nan 8.240 nan 0.000 0.441 86 G N 1.349 110.111 108.800 -0.063 0.000 2.545 86 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 86 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 86 G C 1.403 176.263 174.900 -0.067 0.000 1.218 86 G CA 1.131 46.208 45.100 -0.038 0.000 0.787 86 G HN 0.570 nan 8.290 nan 0.000 0.571 87 E N 0.823 120.984 120.200 -0.065 0.000 2.048 87 E HA -0.231 4.119 4.350 -0.000 0.000 0.202 87 E C 2.522 179.057 176.600 -0.109 0.000 1.021 87 E CA 1.265 57.615 56.400 -0.083 0.000 0.825 87 E CB -0.368 29.286 29.700 -0.075 0.000 0.756 87 E HN 0.273 nan 8.360 nan 0.000 0.454 88 N N 1.049 119.685 118.700 -0.107 0.000 2.073 88 N HA -0.218 4.522 4.740 -0.000 0.000 0.199 88 N C 1.789 177.214 175.510 -0.142 0.000 1.023 88 N CA 1.054 54.034 53.050 -0.116 0.000 0.880 88 N CB -0.650 37.765 38.487 -0.120 0.000 1.052 88 N HN 0.100 nan 8.380 nan 0.000 0.449 89 L N 0.599 121.721 121.223 -0.168 0.000 2.079 89 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 89 L C 1.890 178.596 176.870 -0.273 0.000 1.081 89 L CA 1.392 56.097 54.840 -0.224 0.000 0.752 89 L CB -0.655 41.267 42.059 -0.227 0.000 0.896 89 L HN 0.162 nan 8.230 nan 0.000 0.433 90 L N -0.584 120.513 121.223 -0.211 0.000 2.027 90 L HA -0.103 4.237 4.340 -0.000 0.000 0.206 90 L C 2.707 179.434 176.870 -0.238 0.000 1.074 90 L CA 1.820 56.525 54.840 -0.224 0.000 0.745 90 L CB -1.837 40.135 42.059 -0.144 0.000 0.898 90 L HN 0.406 nan 8.230 nan 0.000 0.433 91 A N -0.035 122.674 122.820 -0.185 0.000 1.883 91 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 91 A C 2.345 179.845 177.584 -0.140 0.000 1.186 91 A CA 1.478 53.426 52.037 -0.148 0.000 0.624 91 A CB -0.757 18.180 19.000 -0.104 0.000 0.822 91 A HN 0.378 nan 8.150 nan 0.000 0.444 92 L N -0.694 120.438 121.223 -0.151 0.000 2.043 92 L HA -0.249 4.090 4.340 -0.000 0.000 0.212 92 L C 2.643 179.359 176.870 -0.257 0.000 1.075 92 L CA 1.452 56.227 54.840 -0.109 0.000 0.752 92 L CB -0.617 41.444 42.059 0.003 0.000 0.891 92 L HN 0.420 nan 8.230 nan 0.000 0.432 93 L N -0.788 120.132 121.223 -0.504 0.000 2.027 93 L HA -0.191 4.149 4.340 -0.000 0.000 0.206 93 L C 2.412 179.081 176.870 -0.335 0.000 1.074 93 L CA 0.950 55.376 54.840 -0.691 0.000 0.745 93 L CB -0.443 40.880 42.059 -1.228 0.000 0.898 93 L HN 0.170 nan 8.230 nan 0.000 0.433 94 E N 0.394 120.470 120.200 -0.206 0.000 2.472 94 E HA -0.101 4.249 4.350 -0.000 0.000 0.200 94 E C 1.756 178.418 176.600 0.104 0.000 1.046 94 E CA 0.791 57.226 56.400 0.057 0.000 0.871 94 E CB -0.054 29.645 29.700 -0.001 0.000 0.806 94 E HN 0.356 nan 8.360 nan 0.000 0.533 95 G N -0.427 108.361 108.800 -0.019 0.000 3.126 95 G HA2 0.005 3.965 3.960 -0.000 0.000 0.224 95 G HA3 0.005 3.965 3.960 -0.000 0.000 0.224 95 G C 0.169 175.010 174.900 -0.098 0.000 1.142 95 G CA -0.476 44.548 45.100 -0.125 0.000 0.759 95 G HN 0.019 nan 8.290 nan 0.000 0.550 96 R N 0.476 120.975 120.500 -0.002 0.000 2.522 96 R HA 0.114 4.454 4.340 -0.000 0.000 0.284 96 R C 1.245 177.599 176.300 0.089 0.000 1.032 96 R CA -0.604 55.535 56.100 0.065 0.000 1.049 96 R CB 1.099 31.458 30.300 0.098 0.000 0.956 96 R HN 0.120 nan 8.270 nan 0.000 0.422 97 L N 4.142 125.447 121.223 0.137 0.000 2.021 97 L HA -0.295 4.045 4.340 -0.000 0.000 0.215 97 L C 1.489 178.433 176.870 0.124 0.000 1.074 97 L CA 2.542 57.470 54.840 0.147 0.000 0.760 97 L CB -0.663 41.510 42.059 0.191 0.000 0.889 97 L HN 0.790 nan 8.230 nan 0.000 0.433 98 D N -1.783 118.695 120.400 0.129 0.000 2.117 98 D HA -0.250 4.390 4.640 -0.000 0.000 0.197 98 D C 1.885 178.268 176.300 0.139 0.000 0.987 98 D CA 1.438 55.510 54.000 0.120 0.000 0.829 98 D CB -0.612 40.250 40.800 0.104 0.000 0.961 98 D HN 0.519 nan 8.370 nan 0.000 0.460 99 N N 0.272 119.067 118.700 0.158 0.000 2.058 99 N HA -0.168 4.572 4.740 -0.000 0.000 0.191 99 N C 1.627 177.275 175.510 0.229 0.000 1.037 99 N CA 1.830 55.007 53.050 0.211 0.000 0.848 99 N CB -0.262 38.394 38.487 0.282 0.000 1.021 99 N HN 0.136 nan 8.380 nan 0.000 0.422 100 V N 0.306 120.321 119.914 0.167 0.000 2.215 100 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 100 V C 2.411 178.530 176.094 0.040 0.000 1.054 100 V CA 2.030 64.403 62.300 0.122 0.000 1.012 100 V CB -1.009 30.854 31.823 0.067 0.000 0.639 100 V HN 0.238 nan 8.190 nan 0.000 0.448 101 V N -0.642 119.305 119.914 0.056 0.000 2.277 101 V HA -0.387 3.733 4.120 -0.000 0.000 0.255 101 V C 2.132 178.178 176.094 -0.081 0.000 1.074 101 V CA 2.978 65.287 62.300 0.014 0.000 1.058 101 V CB -0.906 31.009 31.823 0.154 0.000 0.656 101 V HN 0.698 nan 8.190 nan 0.000 0.449 102 Y N 1.106 121.361 120.300 -0.075 0.000 2.090 102 Y HA -0.181 4.369 4.550 -0.000 0.000 0.274 102 Y C 2.790 178.603 175.900 -0.145 0.000 1.110 102 Y CA 1.726 59.774 58.100 -0.086 0.000 1.092 102 Y CB -0.476 37.960 38.460 -0.041 0.000 0.992 102 Y HN -0.038 nan 8.280 nan 0.000 0.479 103 R N 0.408 120.843 120.500 -0.109 0.000 2.204 103 R HA -0.226 4.114 4.340 -0.000 0.000 0.253 103 R C 1.439 177.507 176.300 -0.386 0.000 1.172 103 R CA 1.717 57.666 56.100 -0.251 0.000 0.994 103 R CB -0.864 29.464 30.300 0.047 0.000 0.874 103 R HN 0.500 nan 8.270 nan 0.000 0.462 104 M N -0.223 119.142 119.600 -0.393 0.000 3.344 104 M HA 0.157 4.637 4.480 -0.000 0.000 0.224 104 M C 0.283 176.108 176.300 -0.792 0.000 1.164 104 M CA 0.408 55.404 55.300 -0.506 0.000 1.135 104 M CB 0.301 32.647 32.600 -0.424 0.000 1.228 104 M HN 0.278 nan 8.290 nan 0.000 0.586 105 G N 1.365 109.825 108.800 -0.567 0.000 4.269 105 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.290 105 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.290 105 G C -0.260 174.483 174.900 -0.261 0.000 1.570 105 G CA 0.109 44.961 45.100 -0.412 0.000 1.072 105 G HN 0.589 nan 8.290 nan 0.000 0.681 106 F N 2.838 122.752 119.950 -0.060 0.000 2.637 106 F HA 0.380 4.907 4.527 -0.000 0.000 0.372 106 F C 1.354 177.153 175.800 -0.001 0.000 1.107 106 F CA 0.558 58.543 58.000 -0.025 0.000 1.325 106 F CB -0.935 38.060 39.000 -0.007 0.000 1.016 106 F HN 2.109 nan 8.300 nan 0.000 0.593 107 G N 0.794 109.709 108.800 0.190 0.000 3.153 107 G HA2 0.280 4.240 3.960 -0.000 0.000 0.686 107 G HA3 0.280 4.240 3.960 -0.000 0.000 0.686 107 G C 0.288 175.282 174.900 0.157 0.000 0.995 107 G CA -0.415 44.780 45.100 0.158 0.000 0.783 107 G HN 1.432 nan 8.290 nan 0.000 0.551 108 A N 1.677 124.588 122.820 0.151 0.000 2.132 108 A HA 0.602 4.921 4.320 -0.000 0.000 0.213 108 A C 1.373 179.122 177.584 0.276 0.000 1.154 108 A CA 2.112 54.246 52.037 0.163 0.000 0.753 108 A CB 0.372 19.435 19.000 0.104 0.000 0.826 108 A HN 1.540 nan 8.150 nan 0.000 0.469 109 T N -1.596 113.100 114.554 0.236 0.000 2.916 109 T HA 0.326 4.676 4.350 -0.000 0.000 0.305 109 T C 0.681 175.361 174.700 -0.033 0.000 1.119 109 T CA -0.761 61.391 62.100 0.086 0.000 1.008 109 T CB 1.685 70.573 68.868 0.034 0.000 1.129 109 T HN 0.257 nan 8.240 nan 0.000 0.480 110 R N 1.114 121.372 120.500 -0.403 0.000 2.133 110 R HA -0.192 4.148 4.340 -0.000 0.000 0.247 110 R C 2.388 178.641 176.300 -0.078 0.000 1.151 110 R CA 1.694 57.612 56.100 -0.304 0.000 0.971 110 R CB -0.568 29.485 30.300 -0.411 0.000 0.866 110 R HN 0.704 nan 8.270 nan 0.000 0.447 111 A N 1.294 124.080 122.820 -0.057 0.000 1.845 111 A HA -0.254 4.065 4.320 -0.000 0.000 0.215 111 A C 2.096 179.683 177.584 0.006 0.000 1.195 111 A CA 1.656 53.691 52.037 -0.004 0.000 0.616 111 A CB -0.638 18.369 19.000 0.012 0.000 0.832 111 A HN 0.431 nan 8.150 nan 0.000 0.443 112 E N -0.256 119.956 120.200 0.020 0.000 2.086 112 E HA -0.214 4.136 4.350 -0.000 0.000 0.200 112 E C 2.098 178.719 176.600 0.036 0.000 1.012 112 E CA 1.464 57.879 56.400 0.025 0.000 0.812 112 E CB -0.324 29.410 29.700 0.057 0.000 0.743 112 E HN 0.537 nan 8.360 nan 0.000 0.453 113 A N 0.961 123.831 122.820 0.083 0.000 1.978 113 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 113 A C 2.146 179.771 177.584 0.069 0.000 1.170 113 A CA 1.775 53.879 52.037 0.112 0.000 0.636 113 A CB -0.589 18.515 19.000 0.174 0.000 0.810 113 A HN 0.265 nan 8.150 nan 0.000 0.448 114 R N -0.642 119.881 120.500 0.039 0.000 2.062 114 R HA -0.168 4.172 4.340 -0.000 0.000 0.231 114 R C 2.439 178.727 176.300 -0.020 0.000 1.136 114 R CA 1.741 57.859 56.100 0.029 0.000 0.948 114 R CB -0.395 29.925 30.300 0.034 0.000 0.845 114 R HN 0.671 nan 8.270 nan 0.000 0.430 115 Q N 0.127 119.873 119.800 -0.091 0.000 2.077 115 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 115 Q C 1.957 177.785 176.000 -0.286 0.000 0.989 115 Q CA 1.836 57.460 55.803 -0.297 0.000 0.853 115 Q CB -0.071 28.448 28.738 -0.365 0.000 0.907 115 Q HN 0.324 nan 8.270 nan 0.000 0.418 116 L N -0.063 121.091 121.223 -0.115 0.000 1.990 116 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 116 L C 2.521 179.403 176.870 0.020 0.000 1.072 116 L CA 1.495 56.320 54.840 -0.024 0.000 0.755 116 L CB -1.485 40.598 42.059 0.040 0.000 0.889 116 L HN 0.260 nan 8.230 nan 0.000 0.432 117 V N -0.518 119.417 119.914 0.035 0.000 2.252 117 V HA -0.344 3.776 4.120 -0.000 0.000 0.249 117 V C 2.862 178.991 176.094 0.059 0.000 1.056 117 V CA 2.133 64.462 62.300 0.047 0.000 1.022 117 V CB -0.728 31.130 31.823 0.058 0.000 0.641 117 V HN 0.510 nan 8.190 nan 0.000 0.445 118 S N -0.750 114.993 115.700 0.072 0.000 2.359 118 S HA -0.234 4.236 4.470 -0.000 0.000 0.224 118 S C 1.755 176.499 174.600 0.240 0.000 1.035 118 S CA 1.606 59.893 58.200 0.145 0.000 1.018 118 S CB -0.478 62.826 63.200 0.174 0.000 0.876 118 S HN 0.756 nan 8.310 nan 0.000 0.448 119 H N 1.700 120.782 119.070 0.020 0.000 2.574 119 H HA 0.289 4.845 4.556 -0.000 0.000 0.277 119 H C 0.492 175.822 175.328 0.004 0.000 1.058 119 H CA 0.333 56.389 56.048 0.013 0.000 1.171 119 H CB -0.658 29.113 29.762 0.014 0.000 1.304 119 H HN 0.488 nan 8.280 nan 0.000 0.620 120 K N -1.213 119.254 120.400 0.113 0.000 3.117 120 K HA -0.198 4.122 4.320 -0.000 0.000 0.269 120 K C 0.600 177.223 176.600 0.038 0.000 1.098 120 K CA 0.553 56.869 56.287 0.048 0.000 0.785 120 K CB -1.652 30.864 32.500 0.026 0.000 1.242 120 K HN 0.414 nan 8.250 nan 0.000 0.491 121 A N 0.266 123.114 122.820 0.047 0.000 2.430 121 A HA 0.271 4.591 4.320 -0.000 0.000 0.243 121 A C 0.328 177.910 177.584 -0.003 0.000 1.254 121 A CA -0.091 51.958 52.037 0.020 0.000 0.914 121 A CB 0.438 19.456 19.000 0.030 0.000 0.998 121 A HN 0.247 nan 8.150 nan 0.000 0.515 122 I N 0.169 120.741 120.570 0.004 0.000 2.509 122 I HA 0.481 4.651 4.170 -0.000 0.000 0.293 122 I C -0.491 175.611 176.117 -0.025 0.000 1.020 122 I CA -0.295 61.007 61.300 0.003 0.000 1.088 122 I CB 1.543 39.566 38.000 0.038 0.000 1.267 122 I HN 0.151 nan 8.210 nan 0.000 0.430 123 M N 5.021 124.608 119.600 -0.021 0.000 2.528 123 M HA 0.572 5.052 4.480 -0.000 0.000 0.321 123 M C -0.879 175.406 176.300 -0.025 0.000 1.153 123 M CA -0.966 54.312 55.300 -0.036 0.000 0.951 123 M CB 2.863 35.447 32.600 -0.026 0.000 1.705 123 M HN 0.204 nan 8.290 nan 0.000 0.451 124 V N 1.669 121.549 119.914 -0.056 0.000 2.378 124 V HA 0.267 4.387 4.120 -0.000 0.000 0.288 124 V C 0.374 176.481 176.094 0.022 0.000 1.016 124 V CA -0.769 61.519 62.300 -0.020 0.000 0.840 124 V CB 1.032 32.797 31.823 -0.098 0.000 0.994 124 V HN 1.095 nan 8.190 nan 0.000 0.431 125 N N 3.285 122.018 118.700 0.055 0.000 2.702 125 N HA -0.277 4.463 4.740 -0.000 0.000 0.255 125 N C 1.071 176.604 175.510 0.040 0.000 0.983 125 N CA 0.866 53.952 53.050 0.060 0.000 0.768 125 N CB -0.631 37.906 38.487 0.084 0.000 0.918 125 N HN 1.353 nan 8.380 nan 0.000 0.540 126 G N -0.762 108.052 108.800 0.023 0.000 2.981 126 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.199 126 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.199 126 G C -0.039 174.861 174.900 -0.000 0.000 1.586 126 G CA 0.001 45.109 45.100 0.014 0.000 1.162 126 G HN 0.402 nan 8.290 nan 0.000 0.538 127 R N 0.075 120.570 120.500 -0.007 0.000 2.596 127 R HA 0.655 4.995 4.340 -0.000 0.000 0.267 127 R C 0.100 176.370 176.300 -0.050 0.000 1.026 127 R CA 0.016 56.102 56.100 -0.022 0.000 1.087 127 R CB 1.936 32.228 30.300 -0.014 0.000 1.132 127 R HN 0.627 nan 8.270 nan 0.000 0.531 128 V N 3.054 122.940 119.914 -0.046 0.000 2.455 128 V HA 0.343 4.463 4.120 -0.000 0.000 0.273 128 V C -0.811 175.229 176.094 -0.091 0.000 1.045 128 V CA -0.073 62.192 62.300 -0.058 0.000 0.976 128 V CB 0.830 32.633 31.823 -0.033 0.000 0.993 128 V HN 0.388 nan 8.190 nan 0.000 0.475 129 V N 7.941 127.767 119.914 -0.146 0.000 2.555 129 V HA 0.518 4.638 4.120 -0.000 0.000 0.302 129 V C 0.558 176.581 176.094 -0.119 0.000 1.038 129 V CA -0.301 61.874 62.300 -0.208 0.000 0.887 129 V CB 1.927 33.429 31.823 -0.534 0.000 0.991 129 V HN 0.980 nan 8.190 nan 0.000 0.434 130 N N 3.139 121.805 118.700 -0.056 0.000 2.159 130 N HA 0.067 4.807 4.740 -0.000 0.000 0.217 130 N C -0.195 175.338 175.510 0.037 0.000 1.223 130 N CA -0.283 52.770 53.050 0.005 0.000 0.896 130 N CB 0.688 39.194 38.487 0.031 0.000 1.064 130 N HN 0.422 nan 8.380 nan 0.000 0.518 131 I N 2.408 123.002 120.570 0.041 0.000 2.329 131 I HA 0.167 4.337 4.170 -0.000 0.000 0.295 131 I C 1.817 178.014 176.117 0.132 0.000 1.109 131 I CA -0.473 60.887 61.300 0.099 0.000 1.297 131 I CB -0.076 38.009 38.000 0.142 0.000 1.433 131 I HN 0.052 nan 8.210 nan 0.000 0.509 132 A N 5.761 128.650 122.820 0.116 0.000 1.903 132 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 132 A C 2.186 179.869 177.584 0.164 0.000 1.191 132 A CA 2.422 54.535 52.037 0.127 0.000 0.638 132 A CB -0.693 18.374 19.000 0.111 0.000 0.823 132 A HN 0.767 nan 8.150 nan 0.000 0.451 133 S N -2.086 113.713 115.700 0.164 0.000 2.595 133 S HA -0.055 4.415 4.470 -0.000 0.000 0.235 133 S C 0.573 175.274 174.600 0.168 0.000 0.974 133 S CA 0.114 58.419 58.200 0.176 0.000 0.942 133 S CB -0.842 62.448 63.200 0.149 0.000 0.766 133 S HN 0.465 nan 8.310 nan 0.000 0.536 134 Y N 2.998 123.327 120.300 0.050 0.000 2.895 134 Y HA 0.084 4.634 4.550 -0.000 0.000 0.334 134 Y C 0.547 176.452 175.900 0.008 0.000 1.261 134 Y CA 0.117 58.231 58.100 0.024 0.000 1.560 134 Y CB 0.263 38.734 38.460 0.020 0.000 1.253 134 Y HN 0.240 nan 8.280 nan 0.000 0.582 135 Q N 5.106 124.630 119.800 -0.461 0.000 2.337 135 Q HA 0.369 4.709 4.340 -0.000 0.000 0.255 135 Q C -1.352 174.385 176.000 -0.438 0.000 0.997 135 Q CA -0.379 55.220 55.803 -0.341 0.000 0.925 135 Q CB 0.392 28.971 28.738 -0.265 0.000 1.212 135 Q HN 0.558 nan 8.270 nan 0.000 0.436 136 V N 3.882 123.639 119.914 -0.261 0.000 2.686 136 V HA 0.419 4.539 4.120 -0.000 0.000 0.295 136 V C 0.187 176.064 176.094 -0.362 0.000 1.055 136 V CA -0.120 62.022 62.300 -0.265 0.000 1.050 136 V CB 1.082 32.652 31.823 -0.421 0.000 0.984 136 V HN 0.962 nan 8.190 nan 0.000 0.482 137 S N 5.694 121.353 115.700 -0.069 0.000 2.739 137 S HA 0.665 5.135 4.470 -0.000 0.000 0.306 137 S C -2.864 172.042 174.600 0.509 0.000 1.115 137 S CA -1.757 56.538 58.200 0.158 0.000 0.985 137 S CB 1.760 65.013 63.200 0.088 0.000 1.133 137 S HN 0.612 nan 8.310 nan 0.000 0.541 138 P HA 0.237 nan 4.420 nan 0.000 0.271 138 P C -0.214 177.202 177.300 0.194 0.000 1.216 138 P CA 0.255 63.517 63.100 0.270 0.000 0.776 138 P CB 0.198 31.975 31.700 0.128 0.000 0.881 139 N N -1.074 117.710 118.700 0.140 0.000 2.951 139 N HA -0.150 4.590 4.740 -0.000 0.000 0.213 139 N C 0.050 175.647 175.510 0.144 0.000 0.877 139 N CA 1.317 54.431 53.050 0.107 0.000 1.042 139 N CB -1.878 36.656 38.487 0.079 0.000 1.005 139 N HN 0.518 nan 8.380 nan 0.000 0.604 140 D N 1.087 121.616 120.400 0.215 0.000 2.455 140 D HA 0.224 4.864 4.640 -0.000 0.000 0.241 140 D C 0.116 176.531 176.300 0.193 0.000 1.138 140 D CA 0.291 54.411 54.000 0.199 0.000 0.877 140 D CB 0.920 41.854 40.800 0.223 0.000 1.187 140 D HN -0.062 nan 8.370 nan 0.000 0.451 141 V N 2.927 122.926 119.914 0.141 0.000 2.612 141 V HA 0.466 4.586 4.120 -0.000 0.000 0.301 141 V C 0.015 176.184 176.094 0.125 0.000 1.046 141 V CA -0.683 61.692 62.300 0.126 0.000 0.946 141 V CB 2.012 33.889 31.823 0.091 0.000 1.003 141 V HN 0.332 nan 8.190 nan 0.000 0.459 142 V N 4.154 124.153 119.914 0.141 0.000 2.612 142 V HA 0.802 4.922 4.120 -0.000 0.000 0.301 142 V C -0.356 175.867 176.094 0.216 0.000 1.059 142 V CA 0.070 62.462 62.300 0.153 0.000 0.886 142 V CB 2.054 33.973 31.823 0.160 0.000 1.007 142 V HN 1.054 nan 8.190 nan 0.000 0.426 143 S N 6.499 122.281 115.700 0.137 0.000 2.709 143 S HA 0.748 5.218 4.470 -0.000 0.000 0.302 143 S C -0.492 174.065 174.600 -0.071 0.000 1.127 143 S CA -0.987 57.243 58.200 0.050 0.000 0.905 143 S CB 1.870 65.072 63.200 0.003 0.000 1.151 143 S HN 0.726 nan 8.310 nan 0.000 0.510 144 I N 1.521 121.922 120.570 -0.281 0.000 2.365 144 I HA 0.374 4.544 4.170 -0.000 0.000 0.291 144 I C 0.702 176.730 176.117 -0.148 0.000 1.004 144 I CA -0.683 60.445 61.300 -0.288 0.000 1.311 144 I CB 0.971 38.705 38.000 -0.443 0.000 1.401 144 I HN 0.650 nan 8.210 nan 0.000 0.491 145 R N 4.844 125.288 120.500 -0.094 0.000 2.740 145 R HA -0.085 4.255 4.340 -0.000 0.000 0.263 145 R C 1.031 177.289 176.300 -0.069 0.000 0.997 145 R CA 0.577 56.641 56.100 -0.061 0.000 1.108 145 R CB 0.483 30.760 30.300 -0.038 0.000 0.969 145 R HN 0.560 nan 8.270 nan 0.000 0.431 146 E N 2.999 123.169 120.200 -0.051 0.000 2.230 146 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 146 E C 0.414 176.989 176.600 -0.042 0.000 0.987 146 E CA 0.976 57.347 56.400 -0.049 0.000 0.841 146 E CB -0.042 29.637 29.700 -0.035 0.000 0.783 146 E HN 0.615 nan 8.360 nan 0.000 0.481 147 K N 0.324 120.704 120.400 -0.034 0.000 2.596 147 K HA 0.459 4.778 4.320 -0.000 0.000 0.211 147 K C 0.914 177.498 176.600 -0.027 0.000 1.046 147 K CA 0.390 56.662 56.287 -0.026 0.000 1.202 147 K CB 0.623 33.112 32.500 -0.018 0.000 0.925 147 K HN 0.039 nan 8.250 nan 0.000 0.486 148 A N 0.655 123.450 122.820 -0.042 0.000 2.377 148 A HA 0.136 4.456 4.320 -0.000 0.000 0.209 148 A C 1.248 178.792 177.584 -0.067 0.000 1.359 148 A CA -0.406 51.605 52.037 -0.044 0.000 1.026 148 A CB 0.125 19.098 19.000 -0.044 0.000 1.224 148 A HN 0.193 nan 8.150 nan 0.000 0.528 149 K N 0.812 121.161 120.400 -0.084 0.000 2.286 149 K HA -0.119 4.201 4.320 -0.000 0.000 0.203 149 K C 0.879 177.441 176.600 -0.064 0.000 1.045 149 K CA 1.064 57.291 56.287 -0.099 0.000 0.935 149 K CB -0.011 32.434 32.500 -0.093 0.000 0.737 149 K HN 0.156 nan 8.250 nan 0.000 0.460 150 K N 1.059 121.432 120.400 -0.044 0.000 2.459 150 K HA -0.015 4.305 4.320 -0.000 0.000 0.193 150 K C 0.429 177.017 176.600 -0.020 0.000 1.030 150 K CA 0.316 56.587 56.287 -0.028 0.000 1.026 150 K CB -0.049 32.438 32.500 -0.021 0.000 0.809 150 K HN 0.222 nan 8.250 nan 0.000 0.504 151 Q N 1.460 121.245 119.800 -0.025 0.000 2.244 151 Q HA -0.035 4.304 4.340 -0.000 0.000 0.278 151 Q C 0.877 176.874 176.000 -0.005 0.000 1.093 151 Q CA -0.075 55.721 55.803 -0.011 0.000 0.916 151 Q CB 0.662 29.393 28.738 -0.012 0.000 1.159 151 Q HN 0.267 nan 8.270 nan 0.000 0.384 152 S N 4.209 119.910 115.700 0.002 0.000 2.365 152 S HA -0.323 4.147 4.470 -0.000 0.000 0.225 152 S C 1.712 176.319 174.600 0.012 0.000 1.039 152 S CA 1.411 59.615 58.200 0.006 0.000 1.033 152 S CB -0.362 62.843 63.200 0.008 0.000 0.887 152 S HN 0.822 nan 8.310 nan 0.000 0.447 153 R N 1.237 121.747 120.500 0.016 0.000 2.083 153 R HA -0.064 4.276 4.340 -0.000 0.000 0.237 153 R C 2.263 178.583 176.300 0.034 0.000 1.137 153 R CA 1.798 57.913 56.100 0.025 0.000 0.951 153 R CB -0.963 29.353 30.300 0.025 0.000 0.851 153 R HN 0.383 nan 8.270 nan 0.000 0.434 154 V N 1.582 121.514 119.914 0.031 0.000 2.515 154 V HA -0.172 3.948 4.120 -0.000 0.000 0.250 154 V C 2.092 178.217 176.094 0.051 0.000 1.058 154 V CA 1.762 64.093 62.300 0.052 0.000 1.064 154 V CB -0.341 31.494 31.823 0.020 0.000 0.675 154 V HN 0.386 nan 8.190 nan 0.000 0.461 155 K N 0.102 120.517 120.400 0.024 0.000 2.103 155 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 155 K C 2.190 178.806 176.600 0.028 0.000 1.048 155 K CA 1.514 57.814 56.287 0.021 0.000 0.930 155 K CB -0.394 32.110 32.500 0.008 0.000 0.716 155 K HN 0.585 nan 8.250 nan 0.000 0.444 156 A N 1.419 124.256 122.820 0.028 0.000 1.968 156 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 156 A C 2.344 179.946 177.584 0.030 0.000 1.169 156 A CA 1.484 53.536 52.037 0.026 0.000 0.638 156 A CB -0.468 18.548 19.000 0.026 0.000 0.812 156 A HN 0.311 nan 8.150 nan 0.000 0.446 157 A N 0.296 123.143 122.820 0.045 0.000 1.849 157 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 157 A C 1.951 179.544 177.584 0.014 0.000 1.202 157 A CA 1.874 53.938 52.037 0.045 0.000 0.629 157 A CB -0.845 18.210 19.000 0.092 0.000 0.834 157 A HN 0.500 nan 8.150 nan 0.000 0.447 158 L N 0.011 121.261 121.223 0.046 0.000 2.456 158 L HA -0.086 4.254 4.340 -0.000 0.000 0.224 158 L C 2.409 179.275 176.870 -0.006 0.000 1.148 158 L CA 1.393 56.246 54.840 0.021 0.000 0.825 158 L CB -0.405 41.704 42.059 0.084 0.000 0.937 158 L HN 0.594 nan 8.230 nan 0.000 0.450 159 E N 0.427 120.628 120.200 0.001 0.000 2.086 159 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 159 E C 2.082 178.673 176.600 -0.016 0.000 0.975 159 E CA 0.820 57.217 56.400 -0.005 0.000 0.813 159 E CB 0.121 29.823 29.700 0.004 0.000 0.768 159 E HN 0.310 nan 8.360 nan 0.000 0.457 160 L N 1.345 122.559 121.223 -0.015 0.000 2.131 160 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 160 L C 2.639 179.475 176.870 -0.055 0.000 1.092 160 L CA 1.608 56.437 54.840 -0.020 0.000 0.759 160 L CB -1.713 40.344 42.059 -0.004 0.000 0.903 160 L HN 0.151 nan 8.230 nan 0.000 0.435 161 A N -0.021 122.745 122.820 -0.089 0.000 1.865 161 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 161 A C 2.109 179.630 177.584 -0.104 0.000 1.191 161 A CA 1.771 53.723 52.037 -0.142 0.000 0.623 161 A CB -0.620 18.278 19.000 -0.169 0.000 0.826 161 A HN 0.495 nan 8.150 nan 0.000 0.444 162 E N -1.040 119.117 120.200 -0.072 0.000 2.284 162 E HA -0.252 4.098 4.350 -0.000 0.000 0.200 162 E C 1.739 178.312 176.600 -0.045 0.000 1.008 162 E CA 1.284 57.651 56.400 -0.055 0.000 0.829 162 E CB -0.091 29.588 29.700 -0.036 0.000 0.744 162 E HN 0.637 nan 8.360 nan 0.000 0.491 163 Q N -0.004 119.772 119.800 -0.040 0.000 2.365 163 Q HA 0.091 4.431 4.340 -0.000 0.000 0.203 163 Q C 0.404 176.389 176.000 -0.025 0.000 0.929 163 Q CA 0.220 56.009 55.803 -0.023 0.000 0.948 163 Q CB 0.297 29.030 28.738 -0.008 0.000 1.043 163 Q HN 0.093 nan 8.270 nan 0.000 0.505 164 R N -1.485 118.984 120.500 -0.052 0.000 2.769 164 R HA 0.256 4.596 4.340 -0.000 0.000 0.117 164 R C 0.865 177.129 176.300 -0.059 0.000 1.152 164 R CA 0.091 56.155 56.100 -0.060 0.000 0.887 164 R CB -0.077 30.155 30.300 -0.113 0.000 1.099 164 R HN 0.018 nan 8.270 nan 0.000 0.398 165 E N 0.910 121.060 120.200 -0.083 0.000 2.207 165 E HA 0.056 4.406 4.350 -0.000 0.000 0.197 165 E C -0.769 175.779 176.600 -0.088 0.000 0.914 165 E CA 0.510 56.872 56.400 -0.064 0.000 0.914 165 E CB 0.461 30.132 29.700 -0.049 0.000 0.893 165 E HN 0.336 nan 8.360 nan 0.000 0.479 166 K N 1.033 121.348 120.400 -0.142 0.000 5.317 166 K HA -0.042 4.277 4.320 -0.000 0.000 0.733 166 K C -2.545 173.916 176.600 -0.232 0.000 1.375 166 K CA 0.417 56.590 56.287 -0.191 0.000 1.538 166 K CB -0.898 31.516 32.500 -0.145 0.000 2.164 166 K HN 0.277 nan 8.250 nan 0.000 0.332 167 P HA -0.070 nan 4.420 nan 0.000 0.263 167 P C 0.463 177.394 177.300 -0.616 0.000 1.175 167 P CA 0.269 62.903 63.100 -0.776 0.000 0.761 167 P CB 0.840 31.539 31.700 -1.668 0.000 0.794 168 T N 0.381 114.786 114.554 -0.249 0.000 2.978 168 T HA -0.065 4.285 4.350 -0.000 0.000 0.262 168 T C 1.127 175.774 174.700 -0.088 0.000 1.063 168 T CA 0.664 62.712 62.100 -0.086 0.000 1.140 168 T CB -0.530 68.385 68.868 0.079 0.000 0.886 168 T HN 0.657 nan 8.240 nan 0.000 0.470 169 W N 3.164 124.411 121.300 -0.090 0.000 3.216 169 W HA 0.479 5.139 4.660 -0.000 0.000 0.247 169 W C -0.786 175.608 176.519 -0.208 0.000 1.326 169 W CA -0.920 56.327 57.345 -0.163 0.000 1.564 169 W CB -0.985 28.366 29.460 -0.183 0.000 1.113 169 W HN 0.041 nan 8.180 nan 0.000 0.722 170 L N -0.211 120.725 121.223 -0.478 0.000 2.588 170 L HA 0.456 4.795 4.340 -0.000 0.000 0.263 170 L C -0.538 176.179 176.870 -0.255 0.000 0.935 170 L CA -2.136 52.502 54.840 -0.336 0.000 0.891 170 L CB 0.708 42.577 42.059 -0.318 0.000 1.318 170 L HN 0.163 nan 8.230 nan 0.000 0.409 171 E N 1.708 121.822 120.200 -0.143 0.000 2.319 171 E HA 0.750 5.100 4.350 -0.000 0.000 0.268 171 E C -0.853 175.699 176.600 -0.081 0.000 1.050 171 E CA -1.091 55.245 56.400 -0.106 0.000 0.878 171 E CB 2.772 32.434 29.700 -0.062 0.000 1.066 171 E HN 0.578 nan 8.360 nan 0.000 0.406 172 V N 2.048 121.919 119.914 -0.071 0.000 2.653 172 V HA 0.182 4.302 4.120 -0.000 0.000 0.298 172 V C -1.941 174.150 176.094 -0.006 0.000 1.097 172 V CA -0.806 61.471 62.300 -0.038 0.000 0.908 172 V CB 1.873 33.631 31.823 -0.109 0.000 1.024 172 V HN 0.887 nan 8.190 nan 0.000 0.435 173 D N 5.760 126.181 120.400 0.035 0.000 2.411 173 D HA 0.539 5.179 4.640 -0.000 0.000 0.225 173 D C 0.978 177.318 176.300 0.066 0.000 1.156 173 D CA 0.394 54.415 54.000 0.035 0.000 0.874 173 D CB 1.799 42.616 40.800 0.029 0.000 1.034 173 D HN 0.740 nan 8.370 nan 0.000 0.502 174 A N 3.233 126.085 122.820 0.053 0.000 2.121 174 A HA 0.090 4.410 4.320 -0.000 0.000 0.218 174 A C 1.963 179.576 177.584 0.047 0.000 1.154 174 A CA 1.255 53.338 52.037 0.076 0.000 0.679 174 A CB -0.429 18.598 19.000 0.045 0.000 0.795 174 A HN 0.621 nan 8.150 nan 0.000 0.458 175 G N 0.387 109.202 108.800 0.026 0.000 2.434 175 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.214 175 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.214 175 G C 1.560 176.460 174.900 0.000 0.000 1.202 175 G CA 1.242 46.348 45.100 0.009 0.000 0.788 175 G HN 0.581 nan 8.290 nan 0.000 0.539 176 K N -0.089 120.314 120.400 0.005 0.000 2.418 176 K HA 0.193 4.513 4.320 -0.000 0.000 0.195 176 K C 1.113 177.690 176.600 -0.038 0.000 1.035 176 K CA 0.161 56.441 56.287 -0.011 0.000 1.003 176 K CB -0.418 32.083 32.500 0.001 0.000 0.793 176 K HN 0.242 nan 8.250 nan 0.000 0.494 177 M N 0.960 120.552 119.600 -0.013 0.000 2.347 177 M HA -0.218 4.262 4.480 -0.000 0.000 0.198 177 M C -1.046 175.205 176.300 -0.082 0.000 0.549 177 M CA 0.841 56.071 55.300 -0.116 0.000 0.481 177 M CB -1.423 30.972 32.600 -0.342 0.000 1.393 177 M HN 0.295 nan 8.290 nan 0.000 0.905 178 E N -0.516 119.778 120.200 0.156 0.000 2.291 178 E HA 0.695 5.045 4.350 -0.000 0.000 0.276 178 E C -0.245 176.481 176.600 0.210 0.000 0.896 178 E CA -0.281 56.222 56.400 0.173 0.000 0.774 178 E CB 1.989 31.730 29.700 0.069 0.000 1.227 178 E HN 0.380 nan 8.360 nan 0.000 0.413 179 G N 1.454 110.391 108.800 0.229 0.000 2.533 179 G HA2 0.583 4.542 3.960 -0.000 0.000 0.304 179 G HA3 0.583 4.542 3.960 -0.000 0.000 0.304 179 G C -0.936 174.025 174.900 0.102 0.000 1.263 179 G CA -0.421 44.746 45.100 0.111 0.000 0.964 179 G HN 0.333 nan 8.290 nan 0.000 0.479 180 T N 0.754 115.349 114.554 0.068 0.000 2.807 180 T HA 0.302 4.652 4.350 -0.000 0.000 0.279 180 T C -0.858 173.920 174.700 0.130 0.000 0.993 180 T CA -0.293 61.867 62.100 0.099 0.000 0.970 180 T CB 1.466 70.371 68.868 0.061 0.000 0.950 180 T HN 0.347 nan 8.240 nan 0.000 0.441 181 F N 4.406 124.384 119.950 0.046 0.000 2.556 181 F HA 0.243 4.770 4.527 0.000 0.000 0.344 181 F C 1.396 177.245 175.800 0.082 0.000 1.255 181 F CA -0.505 57.540 58.000 0.075 0.000 1.091 181 F CB 0.029 39.098 39.000 0.115 0.000 1.325 181 F HN 0.538 nan 8.300 nan 0.000 0.627 182 K N 4.382 124.639 120.400 -0.238 0.000 1.965 182 K HA -0.069 4.251 4.320 -0.000 0.000 0.214 182 K C 0.294 176.718 176.600 -0.295 0.000 1.046 182 K CA 1.457 57.627 56.287 -0.194 0.000 0.944 182 K CB 0.276 32.694 32.500 -0.137 0.000 0.726 182 K HN 0.584 nan 8.250 nan 0.000 0.441 183 R N -0.313 119.926 120.500 -0.435 0.000 2.817 183 R HA 0.312 4.652 4.340 -0.000 0.000 0.268 183 R C -1.007 174.989 176.300 -0.506 0.000 1.027 183 R CA -1.047 54.845 56.100 -0.347 0.000 0.928 183 R CB 0.853 31.080 30.300 -0.122 0.000 1.228 183 R HN -0.154 nan 8.270 nan 0.000 0.469 184 K N 2.316 122.593 120.400 -0.206 0.000 2.382 184 K HA 0.149 4.469 4.320 -0.000 0.000 0.275 184 K C -2.111 174.347 176.600 -0.237 0.000 1.009 184 K CA -1.254 54.991 56.287 -0.070 0.000 0.970 184 K CB 0.256 32.757 32.500 0.003 0.000 0.934 184 K HN 0.405 nan 8.250 nan 0.000 0.479 185 P HA 0.096 nan 4.420 nan 0.000 0.278 185 P C 0.293 177.346 177.300 -0.412 0.000 1.238 185 P CA -0.184 62.426 63.100 -0.815 0.000 0.794 185 P CB 1.059 31.788 31.700 -1.618 0.000 0.955 186 E N 2.028 122.056 120.200 -0.287 0.000 2.005 186 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 186 E C 1.353 177.859 176.600 -0.157 0.000 0.987 186 E CA 1.294 57.597 56.400 -0.163 0.000 0.814 186 E CB 0.072 29.717 29.700 -0.091 0.000 0.772 186 E HN 0.519 nan 8.360 nan 0.000 0.453 187 R N -1.641 118.769 120.500 -0.151 0.000 1.520 187 R HA -0.096 4.244 4.340 -0.000 0.000 0.042 187 R C 1.082 177.344 176.300 -0.062 0.000 0.819 187 R CA 1.225 57.261 56.100 -0.107 0.000 3.528 187 R CB -1.377 28.877 30.300 -0.076 0.000 0.708 187 R HN 0.123 nan 8.270 nan 0.000 0.583 188 S N 0.662 116.336 115.700 -0.045 0.000 2.889 188 S HA 0.010 4.480 4.470 -0.000 0.000 0.235 188 S C 0.178 174.779 174.600 0.002 0.000 0.978 188 S CA 1.046 59.236 58.200 -0.016 0.000 1.010 188 S CB -0.160 63.033 63.200 -0.011 0.000 0.799 188 S HN 0.613 nan 8.310 nan 0.000 0.534 189 D N -0.457 119.936 120.400 -0.010 0.000 2.017 189 D HA 0.073 4.713 4.640 -0.000 0.000 0.336 189 D C 1.307 177.627 176.300 0.033 0.000 1.104 189 D CA -0.384 53.644 54.000 0.047 0.000 0.965 189 D CB -0.752 40.120 40.800 0.119 0.000 1.864 189 D HN 0.321 nan 8.370 nan 0.000 0.538 190 L N 1.043 122.209 121.223 -0.094 0.000 2.027 190 L HA 0.026 4.366 4.340 -0.000 0.000 0.206 190 L C 0.789 177.658 176.870 -0.000 0.000 1.074 190 L CA 0.990 55.769 54.840 -0.101 0.000 0.745 190 L CB -0.193 41.735 42.059 -0.218 0.000 0.898 190 L HN -0.052 nan 8.230 nan 0.000 0.433 191 S N -0.615 115.082 115.700 -0.006 0.000 3.100 191 S HA 0.238 4.708 4.470 -0.000 0.000 0.261 191 S C 0.541 175.170 174.600 0.050 0.000 1.474 191 S CA 0.302 58.516 58.200 0.022 0.000 1.069 191 S CB 0.295 63.504 63.200 0.015 0.000 0.856 191 S HN 0.728 nan 8.310 nan 0.000 0.503 192 A N 0.109 122.961 122.820 0.052 0.000 3.532 192 A HA 0.199 4.519 4.320 -0.000 0.000 0.066 192 A C -0.739 176.880 177.584 0.059 0.000 1.307 192 A CA 0.257 52.332 52.037 0.064 0.000 1.257 192 A CB -0.927 18.126 19.000 0.088 0.000 0.953 192 A HN 0.588 nan 8.150 nan 0.000 0.444 193 D N 0.862 121.301 120.400 0.064 0.000 2.535 193 D HA 0.365 5.005 4.640 -0.000 0.000 0.229 193 D C -0.004 176.326 176.300 0.049 0.000 1.238 193 D CA 0.141 54.172 54.000 0.053 0.000 0.824 193 D CB 0.369 41.195 40.800 0.044 0.000 1.045 193 D HN 0.591 nan 8.370 nan 0.000 0.500 194 I N -0.134 120.471 120.570 0.058 0.000 2.352 194 I HA 0.354 4.523 4.170 -0.000 0.000 0.290 194 I C -0.351 175.798 176.117 0.053 0.000 1.036 194 I CA -0.728 60.602 61.300 0.049 0.000 1.336 194 I CB 0.728 38.768 38.000 0.066 0.000 1.407 194 I HN -0.218 nan 8.210 nan 0.000 0.497 195 N N 6.113 124.830 118.700 0.027 0.000 3.194 195 N HA 0.024 4.764 4.740 -0.000 0.000 0.271 195 N C 1.282 176.769 175.510 -0.037 0.000 1.308 195 N CA -0.349 52.745 53.050 0.073 0.000 1.042 195 N CB 0.426 38.937 38.487 0.041 0.000 1.310 195 N HN 0.594 nan 8.380 nan 0.000 0.502 196 E N 0.904 121.130 120.200 0.045 0.000 2.236 196 E HA -0.367 3.983 4.350 -0.000 0.000 0.205 196 E C 0.998 177.603 176.600 0.009 0.000 1.028 196 E CA 1.830 58.240 56.400 0.017 0.000 0.827 196 E CB -0.739 28.977 29.700 0.026 0.000 0.735 196 E HN 0.826 nan 8.360 nan 0.000 0.470 197 H N 0.368 119.447 119.070 0.014 0.000 2.422 197 H HA 0.007 4.563 4.556 -0.000 0.000 0.298 197 H C 2.346 177.695 175.328 0.034 0.000 1.098 197 H CA 1.454 57.518 56.048 0.026 0.000 1.315 197 H CB -0.518 29.255 29.762 0.020 0.000 1.382 197 H HN 0.132 nan 8.280 nan 0.000 0.523 198 L N 0.913 121.814 121.223 -0.536 0.000 2.056 198 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 198 L C 2.721 179.510 176.870 -0.135 0.000 1.078 198 L CA 1.462 56.105 54.840 -0.328 0.000 0.749 198 L CB -0.418 41.412 42.059 -0.382 0.000 0.901 198 L HN 0.525 nan 8.230 nan 0.000 0.433 199 I N -2.678 117.819 120.570 -0.122 0.000 2.676 199 I HA -0.121 4.049 4.170 -0.000 0.000 0.259 199 I C 2.168 178.222 176.117 -0.104 0.000 1.194 199 I CA 0.769 61.999 61.300 -0.117 0.000 1.473 199 I CB -0.186 37.775 38.000 -0.065 0.000 1.096 199 I HN -0.049 nan 8.210 nan 0.000 0.443 200 V N 2.331 122.270 119.914 0.041 0.000 2.239 200 V HA -0.206 3.914 4.120 -0.000 0.000 0.242 200 V C 2.565 178.765 176.094 0.177 0.000 1.038 200 V CA 2.205 64.641 62.300 0.226 0.000 1.002 200 V CB -0.862 31.088 31.823 0.212 0.000 0.641 200 V HN 0.421 nan 8.190 nan 0.000 0.449 201 E N 0.313 120.587 120.200 0.123 0.000 2.048 201 E HA -0.325 4.025 4.350 -0.000 0.000 0.202 201 E C 2.204 178.872 176.600 0.113 0.000 1.021 201 E CA 1.897 58.366 56.400 0.114 0.000 0.825 201 E CB -0.465 29.291 29.700 0.094 0.000 0.756 201 E HN 0.468 nan 8.360 nan 0.000 0.454 202 L N -0.057 121.230 121.223 0.106 0.000 2.197 202 L HA -0.266 4.073 4.340 -0.000 0.000 0.215 202 L C 1.863 178.891 176.870 0.263 0.000 1.095 202 L CA 1.481 56.425 54.840 0.173 0.000 0.764 202 L CB -0.098 42.051 42.059 0.150 0.000 0.897 202 L HN 0.220 nan 8.230 nan 0.000 0.436 203 Y N -1.797 118.393 120.300 -0.183 0.000 2.396 203 Y HA -0.000 4.550 4.550 -0.000 0.000 0.292 203 Y C 2.240 177.983 175.900 -0.262 0.000 1.128 203 Y CA 0.182 58.047 58.100 -0.391 0.000 1.194 203 Y CB 0.177 37.972 38.460 -1.108 0.000 1.124 203 Y HN 0.214 nan 8.280 nan 0.000 0.543 204 S N 0.939 116.669 115.700 0.050 0.000 2.930 204 S HA 0.103 4.573 4.470 -0.000 0.000 0.257 204 S C -0.002 174.644 174.600 0.077 0.000 1.208 204 S CA -0.360 57.911 58.200 0.119 0.000 1.233 204 S CB -0.458 62.874 63.200 0.219 0.000 0.900 204 S HN 0.221 nan 8.310 nan 0.000 0.472 205 K N 0.000 120.426 120.400 0.043 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.309 56.287 0.038 0.000 0.838 205 K CB 0.000 32.534 32.500 0.057 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543