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 3e08_1_C DATA FIRST_RESID 7 DATA SEQUENCE LRDLEPGIHT DLEGRLTYGG YLRLDQLLSA QQPLSEPAHH DEMLFIIQSQ DATA SEQUENCE TSELWLKLLA HELRAAIVHL QRDEVWQCRK VLARSKQVLR QLTEQWSVLE DATA SEQUENCE TLTPSEYMGF RDVLGPSSGF QSLQYRYIEF LLGNKNPQML QVFAYDPAGQ DATA SEQUENCE ARLREVLEAP SLYEEFLRYL ARFGHAIPQQ YQARDWTAAH VADDTLRPVF DATA SEQUENCE ERIYENTDRY WREYSLCEDL VDVETQFQLW RFRHMRTVMR VIGFKRGTGG DATA SEQUENCE SSGVGFLQQA LALTFFPELF DVRTSVGVDN 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.865 176.870 -0.008 0.000 1.165 7 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 7 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 8 R N 1.464 121.958 120.500 -0.010 0.000 2.265 8 R HA 0.304 4.654 4.340 0.017 0.000 0.328 8 R C -1.080 175.211 176.300 -0.014 0.000 0.969 8 R CA -0.585 55.508 56.100 -0.012 0.000 0.832 8 R CB 0.848 31.140 30.300 -0.014 0.000 1.139 8 R HN -0.093 nan 8.270 nan 0.000 0.457 9 D N 3.562 123.954 120.400 -0.014 0.000 2.389 9 D HA 0.046 4.696 4.640 0.017 0.000 0.247 9 D C 0.017 176.306 176.300 -0.019 0.000 1.128 9 D CA -0.085 53.907 54.000 -0.015 0.000 0.884 9 D CB 0.896 41.689 40.800 -0.013 0.000 1.194 9 D HN 0.272 nan 8.370 nan 0.000 0.441 10 L N 2.606 123.818 121.223 -0.020 0.000 2.499 10 L HA -0.007 4.343 4.340 0.017 0.000 0.273 10 L C 1.088 177.942 176.870 -0.027 0.000 1.195 10 L CA 0.570 55.395 54.840 -0.025 0.000 0.882 10 L CB 0.025 42.070 42.059 -0.023 0.000 1.133 10 L HN 0.246 nan 8.230 nan 0.000 0.483 11 E N 4.824 125.003 120.200 -0.035 0.000 2.383 11 E HA 0.179 4.539 4.350 0.017 0.000 0.264 11 E C -2.076 174.500 176.600 -0.041 0.000 1.050 11 E CA -1.617 54.761 56.400 -0.037 0.000 0.896 11 E CB 0.146 29.819 29.700 -0.044 0.000 0.982 11 E HN 0.413 nan 8.360 nan 0.000 0.424 12 P HA 0.087 nan 4.420 nan 0.000 0.271 12 P C 0.506 177.776 177.300 -0.050 0.000 1.216 12 P CA 0.322 63.403 63.100 -0.033 0.000 0.776 12 P CB 0.811 32.498 31.700 -0.022 0.000 0.881 13 G N 1.991 110.755 108.800 -0.060 0.000 2.259 13 G HA2 -0.207 3.763 3.960 0.017 0.000 0.217 13 G HA3 -0.207 3.763 3.960 0.017 0.000 0.217 13 G C 0.158 174.921 174.900 -0.228 0.000 1.001 13 G CA -0.454 44.584 45.100 -0.103 0.000 0.627 13 G HN 0.498 nan 8.290 nan 0.000 0.501 14 I N 3.610 124.071 120.570 -0.182 0.000 2.533 14 I HA 0.178 4.358 4.170 0.017 0.000 0.284 14 I C 0.574 176.585 176.117 -0.176 0.000 1.109 14 I CA -0.715 60.448 61.300 -0.228 0.000 1.412 14 I CB 0.413 38.344 38.000 -0.115 0.000 1.396 14 I HN 0.125 nan 8.210 nan 0.000 0.543 15 H N 5.554 124.619 119.070 -0.008 0.000 3.026 15 H HA 0.040 4.606 4.556 0.017 0.000 0.289 15 H C 1.102 176.428 175.328 -0.005 0.000 1.022 15 H CA 0.089 56.134 56.048 -0.005 0.000 1.477 15 H CB 0.362 30.122 29.762 -0.004 0.000 1.510 15 H HN 0.654 nan 8.280 nan 0.000 0.535 16 T N -1.418 113.198 114.554 0.103 0.000 2.985 16 T HA -0.041 4.320 4.350 0.017 0.000 0.254 16 T C 0.542 175.271 174.700 0.049 0.000 1.021 16 T CA -0.297 61.837 62.100 0.056 0.000 0.957 16 T CB 0.338 69.223 68.868 0.028 0.000 1.047 16 T HN 0.296 nan 8.240 nan 0.000 0.511 17 D N 1.178 121.611 120.400 0.054 0.000 2.485 17 D HA 0.353 5.003 4.640 0.017 0.000 0.221 17 D C 0.527 176.840 176.300 0.022 0.000 1.112 17 D CA -0.614 53.405 54.000 0.032 0.000 0.911 17 D CB 0.259 41.074 40.800 0.025 0.000 1.019 17 D HN 0.291 nan 8.370 nan 0.000 0.516 18 L N 2.440 123.676 121.223 0.021 0.000 2.693 18 L HA 0.233 4.583 4.340 0.017 0.000 0.235 18 L C 1.994 178.868 176.870 0.006 0.000 1.127 18 L CA -0.178 54.669 54.840 0.012 0.000 0.914 18 L CB 0.100 42.176 42.059 0.029 0.000 1.193 18 L HN 0.368 nan 8.230 nan 0.000 0.502 19 E N 1.540 121.744 120.200 0.007 0.000 2.164 19 E HA -0.259 4.101 4.350 0.017 0.000 0.206 19 E C 1.876 178.478 176.600 0.002 0.000 1.032 19 E CA 1.788 58.192 56.400 0.006 0.000 0.832 19 E CB -0.027 29.676 29.700 0.005 0.000 0.742 19 E HN 0.479 nan 8.360 nan 0.000 0.460 20 G N -0.538 108.260 108.800 -0.004 0.000 3.159 20 G HA2 0.115 4.085 3.960 0.017 0.000 0.232 20 G HA3 0.115 4.085 3.960 0.017 0.000 0.232 20 G C 0.075 174.969 174.900 -0.010 0.000 1.116 20 G CA -0.445 44.651 45.100 -0.006 0.000 0.767 20 G HN 0.014 nan 8.290 nan 0.000 0.547 21 R N -0.668 119.825 120.500 -0.013 0.000 2.691 21 R HA 0.553 4.903 4.340 0.017 0.000 0.259 21 R C -0.975 175.323 176.300 -0.003 0.000 1.048 21 R CA -1.036 55.051 56.100 -0.021 0.000 1.086 21 R CB 1.315 31.585 30.300 -0.050 0.000 1.166 21 R HN 0.077 nan 8.270 nan 0.000 0.526 22 L N 1.606 122.826 121.223 -0.004 0.000 2.462 22 L HA 0.106 4.457 4.340 0.017 0.000 0.272 22 L C -0.030 176.861 176.870 0.034 0.000 1.166 22 L CA 0.845 55.698 54.840 0.021 0.000 0.880 22 L CB 0.621 42.690 42.059 0.017 0.000 1.142 22 L HN 0.823 nan 8.230 nan 0.000 0.473 23 T N 1.305 115.899 114.554 0.066 0.000 2.938 23 T HA 0.238 4.598 4.350 0.017 0.000 0.285 23 T C 0.901 175.698 174.700 0.162 0.000 1.028 23 T CA -0.166 61.995 62.100 0.103 0.000 1.005 23 T CB 0.486 69.412 68.868 0.098 0.000 1.157 23 T HN 0.550 nan 8.240 nan 0.000 0.550 24 Y N 1.628 121.960 120.300 0.054 0.000 2.053 24 Y HA -0.039 4.521 4.550 0.017 0.000 0.277 24 Y C 2.582 178.534 175.900 0.087 0.000 1.159 24 Y CA 2.640 60.787 58.100 0.078 0.000 1.125 24 Y CB -1.052 37.436 38.460 0.046 0.000 0.969 24 Y HN 0.838 nan 8.280 nan 0.000 0.492 25 G N -0.781 108.130 108.800 0.184 0.000 2.469 25 G HA2 -0.291 3.679 3.960 0.017 0.000 0.219 25 G HA3 -0.291 3.679 3.960 0.017 0.000 0.219 25 G C 1.856 176.749 174.900 -0.010 0.000 1.150 25 G CA 0.947 46.079 45.100 0.052 0.000 0.763 25 G HN 0.664 nan 8.290 nan 0.000 0.561 26 G N -0.287 108.534 108.800 0.035 0.000 2.404 26 G HA2 -0.225 3.745 3.960 0.017 0.000 0.215 26 G HA3 -0.225 3.745 3.960 0.017 0.000 0.215 26 G C 1.663 176.569 174.900 0.010 0.000 1.174 26 G CA 1.094 46.206 45.100 0.020 0.000 0.780 26 G HN 0.438 nan 8.290 nan 0.000 0.537 27 Y N 1.146 121.397 120.300 -0.082 0.000 2.181 27 Y HA 0.031 4.591 4.550 0.017 0.000 0.288 27 Y C 2.222 178.034 175.900 -0.146 0.000 1.146 27 Y CA 1.285 59.325 58.100 -0.100 0.000 1.164 27 Y CB -0.139 38.268 38.460 -0.090 0.000 0.982 27 Y HN 0.088 nan 8.280 nan 0.000 0.515 28 L N 0.572 121.623 121.223 -0.286 0.000 2.591 28 L HA 0.059 4.409 4.340 0.017 0.000 0.228 28 L C 0.319 177.019 176.870 -0.284 0.000 1.133 28 L CA 0.182 54.786 54.840 -0.394 0.000 0.880 28 L CB -0.197 41.613 42.059 -0.415 0.000 1.033 28 L HN 0.071 nan 8.230 nan 0.000 0.450 29 R N 0.166 120.541 120.500 -0.209 0.000 3.333 29 R HA -0.193 4.158 4.340 0.017 0.000 0.256 29 R C 0.865 177.092 176.300 -0.122 0.000 1.010 29 R CA 0.362 56.375 56.100 -0.146 0.000 0.680 29 R CB -2.391 27.816 30.300 -0.155 0.000 1.102 29 R HN 0.435 nan 8.270 nan 0.000 0.440 30 L N -0.667 120.492 121.223 -0.106 0.000 2.275 30 L HA -0.147 4.203 4.340 0.017 0.000 0.215 30 L C 1.694 178.535 176.870 -0.049 0.000 1.119 30 L CA 1.263 56.056 54.840 -0.078 0.000 0.790 30 L CB -0.195 41.837 42.059 -0.046 0.000 0.919 30 L HN 0.110 nan 8.230 nan 0.000 0.443 31 D N -0.097 120.279 120.400 -0.040 0.000 2.097 31 D HA -0.243 4.407 4.640 0.017 0.000 0.195 31 D C 2.163 178.440 176.300 -0.038 0.000 0.989 31 D CA 1.170 55.153 54.000 -0.030 0.000 0.827 31 D CB 0.008 40.794 40.800 -0.024 0.000 0.966 31 D HN 0.304 nan 8.370 nan 0.000 0.456 32 Q N -0.372 119.397 119.800 -0.052 0.000 2.083 32 Q HA -0.094 4.256 4.340 0.017 0.000 0.198 32 Q C 2.171 178.134 176.000 -0.061 0.000 0.969 32 Q CA 0.653 56.422 55.803 -0.055 0.000 0.838 32 Q CB -0.108 28.590 28.738 -0.067 0.000 0.900 32 Q HN 0.210 nan 8.270 nan 0.000 0.436 33 L N 0.316 121.493 121.223 -0.076 0.000 2.056 33 L HA -0.094 4.256 4.340 0.017 0.000 0.207 33 L C 1.622 178.454 176.870 -0.064 0.000 1.078 33 L CA 1.452 56.242 54.840 -0.083 0.000 0.749 33 L CB -0.003 41.991 42.059 -0.107 0.000 0.901 33 L HN 0.253 nan 8.230 nan 0.000 0.433 34 L N -0.941 120.252 121.223 -0.050 0.000 2.629 34 L HA 0.150 4.500 4.340 0.017 0.000 0.230 34 L C 1.344 178.196 176.870 -0.029 0.000 1.151 34 L CA 0.524 55.342 54.840 -0.037 0.000 0.924 34 L CB -0.472 41.572 42.059 -0.025 0.000 1.137 34 L HN 0.351 nan 8.230 nan 0.000 0.457 35 S N -1.737 113.945 115.700 -0.031 0.000 2.578 35 S HA 0.242 4.722 4.470 0.017 0.000 0.231 35 S C 1.464 176.050 174.600 -0.024 0.000 0.994 35 S CA 0.193 58.379 58.200 -0.024 0.000 0.956 35 S CB 0.661 63.849 63.200 -0.021 0.000 0.870 35 S HN 0.222 nan 8.310 nan 0.000 0.494 36 A N 0.542 123.343 122.820 -0.031 0.000 2.251 36 A HA 0.330 4.660 4.320 0.017 0.000 0.209 36 A C 0.529 178.099 177.584 -0.023 0.000 1.187 36 A CA 0.017 52.037 52.037 -0.029 0.000 0.823 36 A CB -0.150 18.826 19.000 -0.040 0.000 0.846 36 A HN 0.478 nan 8.150 nan 0.000 0.486 37 Q N 1.251 121.037 119.800 -0.024 0.000 2.421 37 Q HA 0.407 4.757 4.340 0.017 0.000 0.242 37 Q C -0.916 175.075 176.000 -0.016 0.000 1.024 37 Q CA 0.243 56.034 55.803 -0.021 0.000 0.891 37 Q CB 1.030 29.751 28.738 -0.029 0.000 1.222 37 Q HN 0.220 nan 8.270 nan 0.000 0.483 38 Q N 2.830 122.626 119.800 -0.007 0.000 2.932 38 Q HA 0.349 4.699 4.340 0.017 0.000 0.248 38 Q C -2.355 173.644 176.000 -0.001 0.000 0.982 38 Q CA -1.826 53.974 55.803 -0.004 0.000 0.730 38 Q CB 1.055 29.793 28.738 0.000 0.000 1.249 38 Q HN 0.438 nan 8.270 nan 0.000 0.476 39 P HA 0.135 nan 4.420 nan 0.000 0.269 39 P C 0.523 177.816 177.300 -0.012 0.000 1.215 39 P CA -0.175 62.908 63.100 -0.028 0.000 0.780 39 P CB 1.085 32.750 31.700 -0.058 0.000 0.898 40 L N -0.440 120.779 121.223 -0.006 0.000 2.609 40 L HA 0.090 4.440 4.340 0.017 0.000 0.230 40 L C 0.839 177.717 176.870 0.013 0.000 1.087 40 L CA 0.209 55.055 54.840 0.009 0.000 0.874 40 L CB -0.119 41.953 42.059 0.022 0.000 1.114 40 L HN 0.303 nan 8.230 nan 0.000 0.488 41 S N 0.950 116.657 115.700 0.012 0.000 2.558 41 S HA 0.059 4.540 4.470 0.017 0.000 0.287 41 S C 0.129 174.750 174.600 0.035 0.000 1.321 41 S CA 0.400 58.626 58.200 0.042 0.000 1.048 41 S CB 0.617 63.863 63.200 0.076 0.000 0.844 41 S HN 0.178 nan 8.310 nan 0.000 0.512 42 E N 2.388 122.612 120.200 0.040 0.000 2.317 42 E HA 0.477 4.838 4.350 0.017 0.000 0.270 42 E C -2.583 174.036 176.600 0.031 0.000 0.899 42 E CA -1.562 54.856 56.400 0.029 0.000 0.814 42 E CB 0.563 30.274 29.700 0.018 0.000 1.296 42 E HN 0.314 nan 8.360 nan 0.000 0.404 43 P HA 0.441 nan 4.420 nan 0.000 0.273 43 P C -0.878 176.443 177.300 0.034 0.000 1.250 43 P CA -0.683 62.430 63.100 0.022 0.000 0.793 43 P CB 0.496 32.203 31.700 0.011 0.000 1.011 44 A N 0.867 123.701 122.820 0.024 0.000 2.565 44 A HA 0.037 4.367 4.320 0.017 0.000 0.237 44 A C 0.251 177.868 177.584 0.054 0.000 1.053 44 A CA 0.254 52.309 52.037 0.030 0.000 0.755 44 A CB -0.576 18.433 19.000 0.013 0.000 0.980 44 A HN 0.649 nan 8.150 nan 0.000 0.506 45 H N 1.443 120.499 119.070 -0.023 0.000 2.488 45 H HA 0.181 4.747 4.556 0.017 0.000 0.322 45 H C 1.108 176.425 175.328 -0.019 0.000 1.078 45 H CA 0.034 56.089 56.048 0.011 0.000 1.260 45 H CB 0.784 30.566 29.762 0.034 0.000 1.425 45 H HN 1.019 nan 8.280 nan 0.000 0.471 46 H N 3.787 122.861 119.070 0.006 0.000 2.390 46 H HA -0.144 4.422 4.556 0.017 0.000 0.298 46 H C 0.796 176.216 175.328 0.153 0.000 1.106 46 H CA 2.398 58.483 56.048 0.062 0.000 1.297 46 H CB 0.487 30.252 29.762 0.006 0.000 1.375 46 H HN 0.635 nan 8.280 nan 0.000 0.509 47 D N -0.237 120.388 120.400 0.375 0.000 2.347 47 D HA -0.096 4.554 4.640 0.017 0.000 0.213 47 D C 1.767 177.951 176.300 -0.194 0.000 0.985 47 D CA 0.522 54.623 54.000 0.168 0.000 0.879 47 D CB -0.073 41.008 40.800 0.468 0.000 0.919 47 D HN 0.654 nan 8.370 nan 0.000 0.526 48 E N 0.272 120.147 120.200 -0.542 0.000 2.153 48 E HA -0.184 4.176 4.350 0.017 0.000 0.194 48 E C 1.918 178.368 176.600 -0.250 0.000 0.988 48 E CA 0.559 56.477 56.400 -0.802 0.000 0.811 48 E CB 0.106 29.346 29.700 -0.767 0.000 0.746 48 E HN -0.001 nan 8.360 nan 0.000 0.466 49 M N 0.604 120.091 119.600 -0.188 0.000 2.086 49 M HA -0.121 4.369 4.480 0.017 0.000 0.261 49 M C 2.052 178.319 176.300 -0.054 0.000 1.067 49 M CA 1.131 56.364 55.300 -0.113 0.000 1.116 49 M CB -0.526 31.989 32.600 -0.141 0.000 1.348 49 M HN 0.305 nan 8.290 nan 0.000 0.407 50 L N -0.104 121.092 121.223 -0.045 0.000 1.997 50 L HA -0.221 4.129 4.340 0.017 0.000 0.216 50 L C 2.135 179.051 176.870 0.077 0.000 1.074 50 L CA 2.164 57.017 54.840 0.023 0.000 0.763 50 L CB -1.547 40.554 42.059 0.069 0.000 0.890 50 L HN 0.426 nan 8.230 nan 0.000 0.434 51 F N -0.021 119.921 119.950 -0.014 0.000 2.091 51 F HA -0.259 4.278 4.527 0.017 0.000 0.299 51 F C 2.238 178.055 175.800 0.028 0.000 1.103 51 F CA 2.233 60.271 58.000 0.063 0.000 1.228 51 F CB -0.300 38.799 39.000 0.164 0.000 0.984 51 F HN 0.142 nan 8.300 nan 0.000 0.477 52 I N -0.276 120.339 120.570 0.076 0.000 2.202 52 I HA -0.322 3.858 4.170 0.017 0.000 0.242 52 I C 2.311 178.382 176.117 -0.076 0.000 1.091 52 I CA 0.800 62.092 61.300 -0.013 0.000 1.368 52 I CB -0.468 37.543 38.000 0.018 0.000 1.058 52 I HN 0.106 nan 8.210 nan 0.000 0.410 53 I N 0.469 121.003 120.570 -0.060 0.000 2.226 53 I HA -0.304 3.877 4.170 0.017 0.000 0.245 53 I C 2.601 178.661 176.117 -0.095 0.000 1.100 53 I CA 1.585 62.843 61.300 -0.069 0.000 1.374 53 I CB -1.187 36.783 38.000 -0.051 0.000 1.057 53 I HN 0.349 nan 8.210 nan 0.000 0.413 54 Q N 1.099 120.830 119.800 -0.115 0.000 2.077 54 Q HA -0.186 4.164 4.340 0.017 0.000 0.206 54 Q C 2.394 178.281 176.000 -0.188 0.000 0.989 54 Q CA 2.549 58.255 55.803 -0.162 0.000 0.853 54 Q CB -0.166 28.457 28.738 -0.192 0.000 0.907 54 Q HN 0.339 nan 8.270 nan 0.000 0.418 55 S N -0.402 115.173 115.700 -0.208 0.000 2.387 55 S HA -0.092 4.388 4.470 0.017 0.000 0.226 55 S C 1.779 176.320 174.600 -0.099 0.000 1.026 55 S CA 0.989 59.093 58.200 -0.161 0.000 0.972 55 S CB -0.124 62.961 63.200 -0.192 0.000 0.814 55 S HN 0.443 nan 8.310 nan 0.000 0.477 56 Q N 0.457 120.197 119.800 -0.101 0.000 2.083 56 Q HA -0.101 4.250 4.340 0.017 0.000 0.198 56 Q C 2.549 178.480 176.000 -0.114 0.000 0.969 56 Q CA 1.736 57.485 55.803 -0.091 0.000 0.838 56 Q CB -0.495 28.192 28.738 -0.085 0.000 0.900 56 Q HN 0.754 nan 8.270 nan 0.000 0.436 57 T N -1.524 112.960 114.554 -0.116 0.000 2.720 57 T HA -0.129 4.231 4.350 0.017 0.000 0.268 57 T C 2.101 176.753 174.700 -0.081 0.000 1.037 57 T CA 1.575 63.586 62.100 -0.150 0.000 1.144 57 T CB -0.366 68.457 68.868 -0.075 0.000 0.864 57 T HN 0.019 nan 8.240 nan 0.000 0.444 58 S N 1.241 116.941 115.700 -0.001 0.000 2.368 58 S HA -0.095 4.385 4.470 0.017 0.000 0.225 58 S C 2.179 176.809 174.600 0.050 0.000 1.030 58 S CA 1.097 59.345 58.200 0.080 0.000 0.999 58 S CB -0.351 62.863 63.200 0.024 0.000 0.844 58 S HN 0.533 nan 8.310 nan 0.000 0.459 59 E N 1.129 121.318 120.200 -0.019 0.000 2.150 59 E HA -0.017 4.343 4.350 0.017 0.000 0.193 59 E C 2.102 178.662 176.600 -0.068 0.000 0.985 59 E CA 0.526 56.908 56.400 -0.031 0.000 0.814 59 E CB -0.342 29.333 29.700 -0.041 0.000 0.752 59 E HN 0.473 nan 8.360 nan 0.000 0.466 60 L N -0.928 120.211 121.223 -0.140 0.000 2.017 60 L HA -0.148 4.202 4.340 0.017 0.000 0.208 60 L C 2.454 179.217 176.870 -0.178 0.000 1.073 60 L CA 1.349 56.049 54.840 -0.233 0.000 0.745 60 L CB -0.552 41.273 42.059 -0.391 0.000 0.894 60 L HN 0.215 nan 8.230 nan 0.000 0.432 61 W N 0.116 121.375 121.300 -0.069 0.000 2.358 61 W HA -0.179 4.493 4.660 0.019 0.000 0.303 61 W C 2.458 178.938 176.519 -0.065 0.000 1.208 61 W CA 0.219 57.528 57.345 -0.061 0.000 1.274 61 W CB -0.266 29.160 29.460 -0.056 0.000 1.138 61 W HN 0.041 nan 8.180 nan 0.000 0.515 62 L N 0.510 121.820 121.223 0.146 0.000 2.079 62 L HA -0.260 4.090 4.340 0.017 0.000 0.210 62 L C 2.506 179.377 176.870 0.000 0.000 1.081 62 L CA 1.457 56.325 54.840 0.047 0.000 0.752 62 L CB -0.831 41.236 42.059 0.012 0.000 0.896 62 L HN 0.014 nan 8.230 nan 0.000 0.433 63 K N 0.298 120.679 120.400 -0.031 0.000 2.057 63 K HA -0.236 4.094 4.320 0.017 0.000 0.207 63 K C 2.167 178.748 176.600 -0.031 0.000 1.049 63 K CA 1.352 57.592 56.287 -0.078 0.000 0.931 63 K CB -0.092 32.339 32.500 -0.115 0.000 0.714 63 K HN 0.071 nan 8.250 nan 0.000 0.440 64 L N 1.331 122.567 121.223 0.021 0.000 2.017 64 L HA -0.133 4.217 4.340 0.017 0.000 0.208 64 L C 2.100 179.047 176.870 0.127 0.000 1.073 64 L CA 1.364 56.256 54.840 0.087 0.000 0.745 64 L CB -0.705 41.456 42.059 0.171 0.000 0.894 64 L HN 0.264 nan 8.230 nan 0.000 0.432 65 L N -0.088 121.200 121.223 0.109 0.000 2.042 65 L HA -0.137 4.213 4.340 0.017 0.000 0.210 65 L C 2.512 179.410 176.870 0.048 0.000 1.076 65 L CA 2.143 57.027 54.840 0.074 0.000 0.749 65 L CB -1.155 40.936 42.059 0.054 0.000 0.893 65 L HN 0.309 nan 8.230 nan 0.000 0.432 66 A N -1.532 121.297 122.820 0.015 0.000 1.877 66 A HA -0.298 4.033 4.320 0.017 0.000 0.216 66 A C 2.410 179.997 177.584 0.006 0.000 1.186 66 A CA 1.756 53.781 52.037 -0.020 0.000 0.620 66 A CB -1.159 17.696 19.000 -0.242 0.000 0.822 66 A HN 0.731 nan 8.150 nan 0.000 0.443 67 H N -0.249 118.776 119.070 -0.074 0.000 2.319 67 H HA -0.135 4.431 4.556 0.017 0.000 0.297 67 H C 1.791 177.104 175.328 -0.026 0.000 1.097 67 H CA 1.924 57.938 56.048 -0.056 0.000 1.285 67 H CB 0.099 29.830 29.762 -0.051 0.000 1.368 67 H HN 0.465 nan 8.280 nan 0.000 0.495 68 E N 0.716 120.928 120.200 0.019 0.000 2.072 68 E HA -0.088 4.272 4.350 0.017 0.000 0.190 68 E C 2.775 179.340 176.600 -0.057 0.000 0.982 68 E CA 0.348 56.730 56.400 -0.031 0.000 0.803 68 E CB -0.260 29.467 29.700 0.044 0.000 0.755 68 E HN 0.508 nan 8.360 nan 0.000 0.453 69 L N 0.562 121.769 121.223 -0.025 0.000 2.083 69 L HA -0.144 4.207 4.340 0.017 0.000 0.209 69 L C 2.691 179.536 176.870 -0.043 0.000 1.083 69 L CA 1.042 55.866 54.840 -0.027 0.000 0.752 69 L CB -0.332 41.727 42.059 -0.001 0.000 0.899 69 L HN 0.043 nan 8.230 nan 0.000 0.433 70 R N -0.090 120.383 120.500 -0.046 0.000 2.091 70 R HA -0.162 4.188 4.340 0.017 0.000 0.238 70 R C 2.428 178.651 176.300 -0.129 0.000 1.136 70 R CA 1.435 57.496 56.100 -0.065 0.000 0.959 70 R CB -0.493 29.772 30.300 -0.059 0.000 0.856 70 R HN 0.364 nan 8.270 nan 0.000 0.437 71 A N 1.206 123.918 122.820 -0.180 0.000 1.902 71 A HA -0.097 4.233 4.320 0.017 0.000 0.217 71 A C 2.381 179.886 177.584 -0.132 0.000 1.181 71 A CA 1.600 53.508 52.037 -0.215 0.000 0.623 71 A CB -0.599 18.267 19.000 -0.223 0.000 0.818 71 A HN 0.400 nan 8.150 nan 0.000 0.443 72 A N -0.062 122.726 122.820 -0.052 0.000 1.908 72 A HA -0.136 4.195 4.320 0.017 0.000 0.218 72 A C 2.127 179.682 177.584 -0.048 0.000 1.181 72 A CA 1.638 53.664 52.037 -0.017 0.000 0.627 72 A CB -0.609 18.358 19.000 -0.056 0.000 0.818 72 A HN 0.508 nan 8.150 nan 0.000 0.445 73 I N -0.697 119.828 120.570 -0.076 0.000 2.179 73 I HA -0.213 3.967 4.170 0.017 0.000 0.242 73 I C 2.381 178.442 176.117 -0.093 0.000 1.088 73 I CA 1.118 62.371 61.300 -0.078 0.000 1.357 73 I CB -0.261 37.693 38.000 -0.078 0.000 1.051 73 I HN 0.166 nan 8.210 nan 0.000 0.409 74 V N 0.437 120.265 119.914 -0.143 0.000 2.287 74 V HA -0.336 3.795 4.120 0.017 0.000 0.248 74 V C 2.508 178.495 176.094 -0.177 0.000 1.053 74 V CA 1.914 64.105 62.300 -0.183 0.000 1.027 74 V CB -0.959 30.706 31.823 -0.264 0.000 0.646 74 V HN 0.433 nan 8.190 nan 0.000 0.447 75 H N -0.610 118.383 119.070 -0.129 0.000 2.352 75 H HA -0.110 4.457 4.556 0.018 0.000 0.299 75 H C 2.385 177.628 175.328 -0.141 0.000 1.097 75 H CA 1.725 57.679 56.048 -0.156 0.000 1.311 75 H CB -0.344 29.288 29.762 -0.217 0.000 1.377 75 H HN 0.307 nan 8.280 nan 0.000 0.504 76 L N 0.629 121.841 121.223 -0.018 0.000 1.989 76 L HA -0.255 4.095 4.340 0.017 0.000 0.211 76 L C 2.609 179.487 176.870 0.013 0.000 1.071 76 L CA 1.389 56.190 54.840 -0.066 0.000 0.749 76 L CB -0.382 41.641 42.059 -0.060 0.000 0.890 76 L HN 0.311 nan 8.230 nan 0.000 0.431 77 Q N -0.517 119.286 119.800 0.004 0.000 2.181 77 Q HA -0.220 4.130 4.340 0.017 0.000 0.205 77 Q C 1.755 177.788 176.000 0.055 0.000 0.980 77 Q CA 1.394 57.211 55.803 0.024 0.000 0.862 77 Q CB -0.038 28.687 28.738 -0.021 0.000 0.905 77 Q HN 0.438 nan 8.270 nan 0.000 0.429 78 R N 0.321 120.848 120.500 0.044 0.000 2.388 78 R HA 0.011 4.361 4.340 0.017 0.000 0.247 78 R C -0.582 175.790 176.300 0.120 0.000 0.931 78 R CA 0.128 56.267 56.100 0.064 0.000 1.082 78 R CB 0.514 30.832 30.300 0.030 0.000 1.135 78 R HN 0.130 nan 8.270 nan 0.000 0.525 79 D N 0.667 121.167 120.400 0.167 0.000 3.012 79 D HA -0.172 4.478 4.640 0.017 0.000 0.222 79 D C -0.850 175.503 176.300 0.088 0.000 1.167 79 D CA 1.136 55.291 54.000 0.258 0.000 0.854 79 D CB -1.179 39.907 40.800 0.477 0.000 1.107 79 D HN 0.465 nan 8.370 nan 0.000 0.421 80 E N 0.399 120.595 120.200 -0.006 0.000 1.964 80 E HA 0.245 4.606 4.350 0.017 0.000 0.264 80 E C 1.444 177.891 176.600 -0.256 0.000 1.120 80 E CA -0.360 55.978 56.400 -0.104 0.000 1.061 80 E CB 0.854 30.511 29.700 -0.072 0.000 1.190 80 E HN 0.008 nan 8.360 nan 0.000 0.459 81 V N 2.763 122.556 119.914 -0.202 0.000 2.307 81 V HA -0.230 3.901 4.120 0.017 0.000 0.245 81 V C 2.115 178.115 176.094 -0.156 0.000 1.045 81 V CA 1.719 63.877 62.300 -0.236 0.000 1.024 81 V CB -0.663 31.021 31.823 -0.231 0.000 0.651 81 V HN 0.823 nan 8.190 nan 0.000 0.449 82 W N 1.227 122.458 121.300 -0.115 0.000 2.358 82 W HA -0.236 4.433 4.660 0.016 0.000 0.303 82 W C 1.931 178.355 176.519 -0.159 0.000 1.208 82 W CA 1.375 58.670 57.345 -0.083 0.000 1.274 82 W CB -1.009 28.442 29.460 -0.016 0.000 1.138 82 W HN 0.263 nan 8.180 nan 0.000 0.515 83 Q N 0.970 120.004 119.800 -1.277 0.000 2.084 83 Q HA -0.161 4.189 4.340 0.017 0.000 0.202 83 Q C 2.622 178.107 176.000 -0.859 0.000 0.978 83 Q CA 2.641 57.576 55.803 -1.446 0.000 0.844 83 Q CB -1.244 26.355 28.738 -1.899 0.000 0.898 83 Q HN 0.380 nan 8.270 nan 0.000 0.426 84 C N 0.922 119.849 119.300 -0.622 0.000 2.413 84 C HA -0.160 4.310 4.460 0.017 0.000 0.276 84 C C 2.472 177.330 174.990 -0.219 0.000 1.236 84 C CA 0.963 59.797 59.018 -0.308 0.000 1.735 84 C CB -0.651 26.948 27.740 -0.235 0.000 2.031 84 C HN 0.466 nan 8.230 nan 0.000 0.474 85 R N 0.403 120.793 120.500 -0.184 0.000 2.096 85 R HA -0.152 4.199 4.340 0.017 0.000 0.235 85 R C 2.395 178.658 176.300 -0.062 0.000 1.127 85 R CA 1.681 57.720 56.100 -0.102 0.000 0.968 85 R CB -0.476 29.802 30.300 -0.036 0.000 0.861 85 R HN 0.635 nan 8.270 nan 0.000 0.440 86 K N 0.876 121.242 120.400 -0.058 0.000 2.057 86 K HA -0.103 4.227 4.320 0.017 0.000 0.207 86 K C 1.939 178.515 176.600 -0.040 0.000 1.049 86 K CA 1.185 57.465 56.287 -0.012 0.000 0.931 86 K CB 0.098 32.620 32.500 0.035 0.000 0.714 86 K HN -0.038 nan 8.250 nan 0.000 0.440 87 V N 1.728 121.591 119.914 -0.085 0.000 2.358 87 V HA -0.229 3.901 4.120 0.017 0.000 0.246 87 V C 2.287 178.358 176.094 -0.039 0.000 1.047 87 V CA 1.479 63.753 62.300 -0.044 0.000 1.035 87 V CB -0.356 31.451 31.823 -0.027 0.000 0.658 87 V HN 0.339 nan 8.190 nan 0.000 0.452 88 L N 0.078 121.262 121.223 -0.065 0.000 2.083 88 L HA -0.171 4.179 4.340 0.017 0.000 0.209 88 L C 2.719 179.562 176.870 -0.046 0.000 1.083 88 L CA 1.485 56.285 54.840 -0.067 0.000 0.752 88 L CB -0.767 41.228 42.059 -0.106 0.000 0.899 88 L HN 0.386 nan 8.230 nan 0.000 0.433 89 A N 0.104 122.902 122.820 -0.036 0.000 1.902 89 A HA -0.245 4.085 4.320 0.017 0.000 0.217 89 A C 2.434 180.010 177.584 -0.014 0.000 1.181 89 A CA 1.710 53.735 52.037 -0.021 0.000 0.623 89 A CB -0.540 18.456 19.000 -0.007 0.000 0.818 89 A HN 0.348 nan 8.150 nan 0.000 0.443 90 R N -0.170 120.327 120.500 -0.005 0.000 2.081 90 R HA -0.101 4.250 4.340 0.017 0.000 0.235 90 R C 2.265 178.562 176.300 -0.006 0.000 1.131 90 R CA 1.750 57.853 56.100 0.005 0.000 0.960 90 R CB -0.300 30.018 30.300 0.030 0.000 0.856 90 R HN 0.479 nan 8.270 nan 0.000 0.436 91 S N 0.783 116.479 115.700 -0.006 0.000 2.370 91 S HA -0.133 4.347 4.470 0.017 0.000 0.226 91 S C 1.645 176.234 174.600 -0.020 0.000 1.033 91 S CA 1.518 59.714 58.200 -0.007 0.000 1.011 91 S CB -0.109 63.085 63.200 -0.010 0.000 0.852 91 S HN 0.396 nan 8.310 nan 0.000 0.457 92 K N 0.839 121.227 120.400 -0.020 0.000 2.063 92 K HA -0.097 4.233 4.320 0.017 0.000 0.208 92 K C 2.402 178.976 176.600 -0.045 0.000 1.048 92 K CA 1.091 57.368 56.287 -0.016 0.000 0.928 92 K CB -0.149 32.343 32.500 -0.013 0.000 0.713 92 K HN 0.262 nan 8.250 nan 0.000 0.442 93 Q N 0.443 120.205 119.800 -0.064 0.000 2.119 93 Q HA -0.097 4.253 4.340 0.017 0.000 0.201 93 Q C 2.330 178.199 176.000 -0.217 0.000 0.972 93 Q CA 1.071 56.808 55.803 -0.110 0.000 0.847 93 Q CB -0.303 28.382 28.738 -0.089 0.000 0.903 93 Q HN 0.161 nan 8.270 nan 0.000 0.433 94 V N 1.272 121.061 119.914 -0.209 0.000 2.295 94 V HA -0.244 3.886 4.120 0.017 0.000 0.246 94 V C 2.467 178.383 176.094 -0.297 0.000 1.049 94 V CA 1.386 63.482 62.300 -0.341 0.000 1.024 94 V CB -0.670 31.085 31.823 -0.114 0.000 0.648 94 V HN 0.250 nan 8.190 nan 0.000 0.447 95 L N -0.407 120.736 121.223 -0.133 0.000 2.079 95 L HA -0.213 4.137 4.340 0.017 0.000 0.210 95 L C 2.754 179.596 176.870 -0.047 0.000 1.081 95 L CA 1.774 56.574 54.840 -0.068 0.000 0.752 95 L CB -0.518 41.551 42.059 0.017 0.000 0.896 95 L HN 0.270 nan 8.230 nan 0.000 0.433 96 R N -0.544 119.909 120.500 -0.079 0.000 2.092 96 R HA -0.167 4.183 4.340 0.017 0.000 0.231 96 R C 2.379 178.614 176.300 -0.108 0.000 1.119 96 R CA 1.131 57.200 56.100 -0.053 0.000 0.970 96 R CB 0.054 30.321 30.300 -0.055 0.000 0.864 96 R HN 0.347 nan 8.270 nan 0.000 0.440 97 Q N 0.582 120.212 119.800 -0.284 0.000 2.084 97 Q HA -0.154 4.196 4.340 0.017 0.000 0.202 97 Q C 2.260 178.108 176.000 -0.253 0.000 0.978 97 Q CA 1.243 56.818 55.803 -0.381 0.000 0.844 97 Q CB -0.321 27.874 28.738 -0.905 0.000 0.898 97 Q HN 0.394 nan 8.270 nan 0.000 0.426 98 L N 0.286 121.378 121.223 -0.218 0.000 2.131 98 L HA -0.172 4.178 4.340 0.017 0.000 0.210 98 L C 2.263 179.266 176.870 0.222 0.000 1.092 98 L CA 1.335 56.183 54.840 0.014 0.000 0.759 98 L CB -0.439 41.638 42.059 0.030 0.000 0.903 98 L HN 0.206 nan 8.230 nan 0.000 0.435 99 T N -1.574 113.130 114.554 0.249 0.000 2.894 99 T HA -0.081 4.279 4.350 0.017 0.000 0.258 99 T C 1.754 176.609 174.700 0.259 0.000 1.043 99 T CA 0.699 63.024 62.100 0.374 0.000 1.141 99 T CB 0.001 69.040 68.868 0.285 0.000 0.873 99 T HN 0.260 nan 8.240 nan 0.000 0.449 100 E N 1.872 122.134 120.200 0.105 0.000 2.150 100 E HA -0.152 4.208 4.350 0.017 0.000 0.193 100 E C 2.401 179.031 176.600 0.049 0.000 0.985 100 E CA 0.877 57.321 56.400 0.074 0.000 0.814 100 E CB -0.254 29.459 29.700 0.021 0.000 0.752 100 E HN 0.744 nan 8.360 nan 0.000 0.466 101 Q N -0.463 119.315 119.800 -0.037 0.000 2.437 101 Q HA -0.139 4.212 4.340 0.017 0.000 0.210 101 Q C 1.603 177.524 176.000 -0.132 0.000 0.972 101 Q CA 0.727 56.475 55.803 -0.092 0.000 0.903 101 Q CB -0.649 28.015 28.738 -0.122 0.000 0.967 101 Q HN 0.280 nan 8.270 nan 0.000 0.486 102 W N 1.627 122.929 121.300 0.003 0.000 2.341 102 W HA -0.151 4.519 4.660 0.016 0.000 0.283 102 W C 2.371 178.870 176.519 -0.033 0.000 1.215 102 W CA 1.217 58.535 57.345 -0.045 0.000 1.211 102 W CB -0.098 29.296 29.460 -0.111 0.000 1.131 102 W HN 0.143 nan 8.180 nan 0.000 0.552 103 S N 0.145 115.947 115.700 0.170 0.000 2.419 103 S HA -0.177 4.304 4.470 0.017 0.000 0.235 103 S C 1.807 176.455 174.600 0.079 0.000 1.019 103 S CA 1.417 59.681 58.200 0.107 0.000 0.982 103 S CB -0.541 62.706 63.200 0.079 0.000 0.789 103 S HN 0.105 nan 8.310 nan 0.000 0.490 104 V N 1.292 121.241 119.914 0.059 0.000 2.307 104 V HA -0.074 4.056 4.120 0.017 0.000 0.245 104 V C 2.136 178.269 176.094 0.066 0.000 1.045 104 V CA 1.243 63.572 62.300 0.048 0.000 1.024 104 V CB -0.604 31.230 31.823 0.020 0.000 0.651 104 V HN 0.376 nan 8.190 nan 0.000 0.449 105 L N 0.314 121.584 121.223 0.078 0.000 2.362 105 L HA -0.059 4.292 4.340 0.017 0.000 0.219 105 L C 2.149 179.082 176.870 0.105 0.000 1.134 105 L CA 1.629 56.534 54.840 0.109 0.000 0.807 105 L CB -0.772 41.381 42.059 0.156 0.000 0.927 105 L HN 0.388 nan 8.230 nan 0.000 0.447 106 E N -1.380 118.876 120.200 0.094 0.000 2.482 106 E HA -0.091 4.269 4.350 0.017 0.000 0.196 106 E C 1.476 178.102 176.600 0.044 0.000 1.047 106 E CA 0.937 57.367 56.400 0.050 0.000 0.869 106 E CB -0.024 29.699 29.700 0.039 0.000 0.836 106 E HN 0.639 nan 8.360 nan 0.000 0.520 107 T N -0.905 113.687 114.554 0.063 0.000 3.148 107 T HA 0.058 4.418 4.350 0.017 0.000 0.253 107 T C 0.525 175.277 174.700 0.086 0.000 1.134 107 T CA -0.242 61.899 62.100 0.068 0.000 1.051 107 T CB -0.045 68.868 68.868 0.076 0.000 0.959 107 T HN -0.089 nan 8.240 nan 0.000 0.525 108 L N 3.908 125.182 121.223 0.085 0.000 2.265 108 L HA 0.497 4.847 4.340 0.017 0.000 0.288 108 L C 0.356 177.259 176.870 0.054 0.000 1.058 108 L CA -0.079 54.822 54.840 0.102 0.000 0.809 108 L CB 1.006 43.131 42.059 0.110 0.000 1.179 108 L HN 0.374 nan 8.230 nan 0.000 0.429 109 T N 2.187 116.785 114.554 0.074 0.000 2.927 109 T HA 0.531 4.891 4.350 0.017 0.000 0.281 109 T C -1.973 172.755 174.700 0.046 0.000 0.998 109 T CA -1.801 60.326 62.100 0.044 0.000 1.019 109 T CB 1.364 70.262 68.868 0.051 0.000 1.061 109 T HN 0.451 nan 8.240 nan 0.000 0.518 110 P HA -0.077 nan 4.420 nan 0.000 0.218 110 P C 1.741 179.063 177.300 0.037 0.000 1.149 110 P CA 1.139 64.259 63.100 0.033 0.000 0.817 110 P CB -0.116 31.587 31.700 0.006 0.000 0.785 111 S N -0.717 115.006 115.700 0.038 0.000 2.428 111 S HA -0.091 4.389 4.470 0.017 0.000 0.230 111 S C 1.821 176.467 174.600 0.075 0.000 1.014 111 S CA 0.797 59.020 58.200 0.039 0.000 0.957 111 S CB -0.948 62.276 63.200 0.039 0.000 0.784 111 S HN 0.231 nan 8.310 nan 0.000 0.499 112 E N 0.205 120.475 120.200 0.118 0.000 2.046 112 E HA -0.086 4.274 4.350 0.017 0.000 0.190 112 E C 1.817 178.448 176.600 0.052 0.000 0.982 112 E CA 1.079 57.609 56.400 0.216 0.000 0.800 112 E CB -0.295 29.568 29.700 0.271 0.000 0.756 112 E HN 0.579 nan 8.360 nan 0.000 0.449 113 Y N 0.959 121.119 120.300 -0.234 0.000 2.224 113 Y HA -0.158 4.402 4.550 0.018 0.000 0.289 113 Y C 2.014 177.482 175.900 -0.720 0.000 1.146 113 Y CA 1.131 58.841 58.100 -0.650 0.000 1.182 113 Y CB 0.004 38.203 38.460 -0.435 0.000 0.983 113 Y HN -0.002 nan 8.280 nan 0.000 0.524 114 M N -0.649 118.736 119.600 -0.358 0.000 2.460 114 M HA -0.065 4.425 4.480 0.017 0.000 0.263 114 M C 2.237 178.356 176.300 -0.301 0.000 1.071 114 M CA 1.204 56.291 55.300 -0.354 0.000 1.096 114 M CB -1.723 30.782 32.600 -0.158 0.000 1.408 114 M HN 0.408 nan 8.290 nan 0.000 0.463 115 G N -0.581 108.097 108.800 -0.204 0.000 2.509 115 G HA2 -0.132 3.839 3.960 0.017 0.000 0.218 115 G HA3 -0.132 3.839 3.960 0.017 0.000 0.218 115 G C 0.964 175.858 174.900 -0.010 0.000 1.124 115 G CA 0.539 45.657 45.100 0.031 0.000 0.776 115 G HN 0.593 nan 8.290 nan 0.000 0.547 116 F N -2.817 116.905 119.950 -0.379 0.000 2.974 116 F HA 0.472 5.009 4.527 0.017 0.000 0.357 116 F C 1.506 177.032 175.800 -0.457 0.000 1.114 116 F CA -0.680 57.103 58.000 -0.362 0.000 1.099 116 F CB 0.073 38.841 39.000 -0.386 0.000 1.205 116 F HN -0.055 nan 8.300 nan 0.000 0.535 117 R N 1.820 121.700 120.500 -1.034 0.000 2.139 117 R HA -0.193 4.157 4.340 0.017 0.000 0.243 117 R C 1.188 177.237 176.300 -0.417 0.000 1.145 117 R CA 2.518 58.028 56.100 -0.983 0.000 0.976 117 R CB -0.478 29.098 30.300 -1.207 0.000 0.866 117 R HN 0.552 nan 8.270 nan 0.000 0.449 118 D N -0.205 120.024 120.400 -0.286 0.000 2.269 118 D HA -0.137 4.513 4.640 0.017 0.000 0.208 118 D C 1.831 178.082 176.300 -0.081 0.000 0.963 118 D CA 1.015 54.924 54.000 -0.152 0.000 0.864 118 D CB -0.499 40.231 40.800 -0.116 0.000 0.936 118 D HN 0.280 nan 8.370 nan 0.000 0.505 119 V N -1.098 118.785 119.914 -0.052 0.000 2.913 119 V HA -0.042 4.088 4.120 0.017 0.000 0.260 119 V C 2.015 178.117 176.094 0.013 0.000 1.098 119 V CA 0.906 63.205 62.300 -0.001 0.000 1.121 119 V CB -0.940 30.904 31.823 0.035 0.000 0.714 119 V HN 0.208 nan 8.190 nan 0.000 0.487 120 L N 0.976 122.202 121.223 0.005 0.000 2.395 120 L HA 0.370 4.720 4.340 0.017 0.000 0.218 120 L C 2.054 178.945 176.870 0.034 0.000 1.130 120 L CA 0.660 55.531 54.840 0.052 0.000 0.826 120 L CB -1.245 40.862 42.059 0.080 0.000 0.941 120 L HN 0.625 nan 8.230 nan 0.000 0.451 121 G N 1.427 110.228 108.800 0.001 0.000 2.622 121 G HA2 -0.326 3.644 3.960 0.017 0.000 0.307 121 G HA3 -0.326 3.644 3.960 0.017 0.000 0.307 121 G C -1.736 173.166 174.900 0.004 0.000 1.226 121 G CA 0.345 45.442 45.100 -0.004 0.000 0.997 121 G HN 0.284 nan 8.290 nan 0.000 0.551 122 P HA 0.258 nan 4.420 nan 0.000 0.268 122 P C 0.681 178.005 177.300 0.040 0.000 1.329 122 P CA 0.762 63.869 63.100 0.011 0.000 0.899 122 P CB 0.135 31.830 31.700 -0.007 0.000 1.378 123 S N -0.478 115.255 115.700 0.056 0.000 2.560 123 S HA 0.419 4.900 4.470 0.017 0.000 0.284 123 S C 0.262 174.950 174.600 0.146 0.000 1.327 123 S CA -0.125 58.129 58.200 0.090 0.000 1.055 123 S CB 0.343 63.603 63.200 0.101 0.000 0.868 123 S HN 0.143 nan 8.310 nan 0.000 0.506 124 S N 0.987 116.791 115.700 0.174 0.000 2.552 124 S HA 0.575 5.055 4.470 0.017 0.000 0.272 124 S C 0.894 175.637 174.600 0.238 0.000 1.150 124 S CA -0.265 58.069 58.200 0.222 0.000 0.849 124 S CB 0.726 64.061 63.200 0.224 0.000 1.113 124 S HN 1.152 nan 8.310 nan 0.000 0.458 125 G N 1.512 110.453 108.800 0.236 0.000 2.498 125 G HA2 -0.091 3.879 3.960 0.017 0.000 0.219 125 G HA3 -0.091 3.879 3.960 0.017 0.000 0.219 125 G C 0.991 176.020 174.900 0.215 0.000 1.119 125 G CA 0.705 45.917 45.100 0.186 0.000 0.766 125 G HN 0.707 nan 8.290 nan 0.000 0.552 126 F N 1.132 121.165 119.950 0.139 0.000 2.307 126 F HA -0.046 4.491 4.527 0.017 0.000 0.301 126 F C 2.363 178.269 175.800 0.178 0.000 1.076 126 F CA 1.263 59.367 58.000 0.172 0.000 1.383 126 F CB 0.169 39.273 39.000 0.175 0.000 1.055 126 F HN 0.240 nan 8.300 nan 0.000 0.526 127 Q N -0.457 119.456 119.800 0.190 0.000 2.222 127 Q HA 0.106 4.456 4.340 0.017 0.000 0.206 127 Q C 0.467 176.715 176.000 0.414 0.000 0.877 127 Q CA -0.112 55.790 55.803 0.165 0.000 0.958 127 Q CB 0.316 29.154 28.738 0.166 0.000 1.075 127 Q HN 0.138 nan 8.270 nan 0.000 0.483 128 S N 0.804 116.686 115.700 0.302 0.000 2.414 128 S HA 0.073 4.553 4.470 0.017 0.000 0.290 128 S C 0.887 175.615 174.600 0.213 0.000 1.160 128 S CA -0.482 57.867 58.200 0.247 0.000 1.069 128 S CB 0.351 63.654 63.200 0.172 0.000 1.012 128 S HN 0.436 nan 8.310 nan 0.000 0.510 129 L N 6.083 127.328 121.223 0.036 0.000 2.046 129 L HA -0.080 4.270 4.340 0.017 0.000 0.208 129 L C 2.348 179.111 176.870 -0.179 0.000 1.077 129 L CA 1.894 56.512 54.840 -0.369 0.000 0.747 129 L CB -0.813 40.975 42.059 -0.450 0.000 0.896 129 L HN 0.800 nan 8.230 nan 0.000 0.432 130 Q N -1.885 117.874 119.800 -0.068 0.000 2.079 130 Q HA -0.256 4.094 4.340 0.017 0.000 0.200 130 Q C 2.202 178.218 176.000 0.027 0.000 0.974 130 Q CA 1.979 57.753 55.803 -0.048 0.000 0.840 130 Q CB -0.488 28.215 28.738 -0.058 0.000 0.898 130 Q HN 0.620 nan 8.270 nan 0.000 0.430 131 Y N 1.493 121.763 120.300 -0.049 0.000 2.114 131 Y HA -0.306 4.254 4.550 0.017 0.000 0.282 131 Y C 2.466 178.358 175.900 -0.012 0.000 1.165 131 Y CA 1.908 59.986 58.100 -0.037 0.000 1.148 131 Y CB -0.007 38.425 38.460 -0.045 0.000 0.972 131 Y HN -0.084 nan 8.280 nan 0.000 0.504 132 R N -0.459 120.039 120.500 -0.002 0.000 2.092 132 R HA -0.193 4.157 4.340 0.017 0.000 0.231 132 R C 2.172 178.220 176.300 -0.421 0.000 1.119 132 R CA 1.822 57.771 56.100 -0.251 0.000 0.970 132 R CB -1.405 28.727 30.300 -0.280 0.000 0.864 132 R HN 0.618 nan 8.270 nan 0.000 0.440 133 Y N 0.084 120.160 120.300 -0.372 0.000 2.081 133 Y HA -0.267 4.293 4.550 0.017 0.000 0.280 133 Y C 1.754 177.554 175.900 -0.167 0.000 1.163 133 Y CA 1.866 59.809 58.100 -0.260 0.000 1.135 133 Y CB -0.098 38.247 38.460 -0.191 0.000 0.970 133 Y HN -0.018 nan 8.280 nan 0.000 0.498 134 I N 0.673 121.296 120.570 0.087 0.000 2.163 134 I HA -0.280 3.901 4.170 0.017 0.000 0.243 134 I C 2.344 178.344 176.117 -0.195 0.000 1.085 134 I CA 1.508 62.794 61.300 -0.023 0.000 1.347 134 I CB -1.430 36.541 38.000 -0.047 0.000 1.044 134 I HN 0.388 nan 8.210 nan 0.000 0.408 135 E N 0.449 120.499 120.200 -0.249 0.000 2.049 135 E HA -0.237 4.124 4.350 0.017 0.000 0.198 135 E C 2.272 178.944 176.600 0.120 0.000 1.007 135 E CA 1.449 57.773 56.400 -0.128 0.000 0.809 135 E CB -0.335 29.334 29.700 -0.053 0.000 0.749 135 E HN 0.331 nan 8.360 nan 0.000 0.450 136 F N 0.499 120.364 119.950 -0.142 0.000 2.134 136 F HA -0.152 4.385 4.527 0.016 0.000 0.299 136 F C 2.400 178.101 175.800 -0.164 0.000 1.097 136 F CA 0.500 58.425 58.000 -0.126 0.000 1.264 136 F CB -1.018 37.880 39.000 -0.170 0.000 1.001 136 F HN 0.056 nan 8.300 nan 0.000 0.479 137 L N -0.076 121.115 121.223 -0.053 0.000 2.083 137 L HA -0.133 4.218 4.340 0.017 0.000 0.209 137 L C 2.001 178.811 176.870 -0.100 0.000 1.083 137 L CA 1.649 56.415 54.840 -0.122 0.000 0.752 137 L CB -0.898 41.077 42.059 -0.141 0.000 0.899 137 L HN 0.088 nan 8.230 nan 0.000 0.433 138 L N -1.357 119.738 121.223 -0.213 0.000 2.395 138 L HA 0.134 4.484 4.340 0.017 0.000 0.218 138 L C 1.638 178.435 176.870 -0.122 0.000 1.130 138 L CA 0.809 55.424 54.840 -0.375 0.000 0.826 138 L CB -0.388 40.945 42.059 -1.209 0.000 0.941 138 L HN 0.556 nan 8.230 nan 0.000 0.451 139 G N -0.678 108.151 108.800 0.049 0.000 2.318 139 G HA2 -0.233 3.737 3.960 0.017 0.000 0.172 139 G HA3 -0.233 3.737 3.960 0.017 0.000 0.172 139 G C 0.164 175.165 174.900 0.168 0.000 1.002 139 G CA -0.210 44.989 45.100 0.166 0.000 0.697 139 G HN 0.250 nan 8.290 nan 0.000 0.483 140 N N 1.602 120.436 118.700 0.222 0.000 3.124 140 N HA 0.300 5.050 4.740 0.017 0.000 0.284 140 N C 0.094 175.647 175.510 0.071 0.000 1.209 140 N CA 0.078 53.200 53.050 0.120 0.000 1.149 140 N CB -0.202 38.336 38.487 0.084 0.000 1.434 140 N HN 0.391 nan 8.380 nan 0.000 0.529 141 K N 1.650 121.977 120.400 -0.122 0.000 2.234 141 K HA 0.214 4.544 4.320 0.017 0.000 0.282 141 K C -0.525 175.884 176.600 -0.317 0.000 1.039 141 K CA -0.527 55.431 56.287 -0.548 0.000 0.928 141 K CB 0.623 32.842 32.500 -0.468 0.000 1.039 141 K HN 0.281 nan 8.250 nan 0.000 0.470 142 N N 4.142 122.633 118.700 -0.349 0.000 2.607 142 N HA 0.213 4.963 4.740 0.017 0.000 0.271 142 N C -2.481 173.112 175.510 0.137 0.000 1.142 142 N CA -2.092 50.976 53.050 0.030 0.000 0.810 142 N CB 1.543 40.160 38.487 0.218 0.000 1.306 142 N HN 0.141 nan 8.380 nan 0.000 0.536 143 P HA -0.124 nan 4.420 nan 0.000 0.218 143 P C 0.910 178.316 177.300 0.177 0.000 1.146 143 P CA 1.211 64.381 63.100 0.117 0.000 0.813 143 P CB 0.416 32.153 31.700 0.061 0.000 0.778 144 Q N -1.662 118.244 119.800 0.176 0.000 2.297 144 Q HA -0.125 4.225 4.340 0.017 0.000 0.208 144 Q C 1.808 177.938 176.000 0.216 0.000 0.981 144 Q CA 0.993 56.905 55.803 0.182 0.000 0.876 144 Q CB -0.387 28.463 28.738 0.187 0.000 0.921 144 Q HN 0.282 nan 8.270 nan 0.000 0.446 145 M N -0.129 119.638 119.600 0.277 0.000 2.349 145 M HA -0.066 4.424 4.480 0.017 0.000 0.266 145 M C 1.995 178.438 176.300 0.239 0.000 1.076 145 M CA 1.026 56.477 55.300 0.252 0.000 1.126 145 M CB -0.550 32.242 32.600 0.321 0.000 1.392 145 M HN 0.276 nan 8.290 nan 0.000 0.440 146 L N 0.542 121.933 121.223 0.281 0.000 2.081 146 L HA -0.282 4.068 4.340 0.017 0.000 0.212 146 L C 2.674 179.663 176.870 0.199 0.000 1.080 146 L CA 1.577 56.578 54.840 0.269 0.000 0.754 146 L CB -0.977 41.210 42.059 0.213 0.000 0.893 146 L HN 0.463 nan 8.230 nan 0.000 0.433 147 Q N -0.328 119.555 119.800 0.137 0.000 2.226 147 Q HA -0.135 4.215 4.340 0.017 0.000 0.204 147 Q C 2.067 178.096 176.000 0.049 0.000 0.975 147 Q CA 1.517 57.378 55.803 0.097 0.000 0.866 147 Q CB -0.576 28.216 28.738 0.091 0.000 0.915 147 Q HN 0.380 nan 8.270 nan 0.000 0.440 148 V N 0.432 120.318 119.914 -0.046 0.000 2.490 148 V HA -0.189 3.941 4.120 0.017 0.000 0.250 148 V C 1.036 176.929 176.094 -0.336 0.000 1.061 148 V CA 1.458 63.603 62.300 -0.259 0.000 1.064 148 V CB -0.556 30.916 31.823 -0.585 0.000 0.670 148 V HN 0.322 nan 8.190 nan 0.000 0.461 149 F N -0.275 119.719 119.950 0.073 0.000 2.750 149 F HA 0.531 5.068 4.527 0.017 0.000 0.297 149 F C 1.759 177.469 175.800 -0.150 0.000 1.138 149 F CA 0.219 58.166 58.000 -0.089 0.000 1.346 149 F CB -0.642 38.266 39.000 -0.153 0.000 0.965 149 F HN 0.000 nan 8.300 nan 0.000 0.514 150 A N 0.004 122.885 122.820 0.102 0.000 2.019 150 A HA -0.230 4.100 4.320 0.017 0.000 0.219 150 A C 1.922 179.550 177.584 0.073 0.000 1.164 150 A CA 1.559 53.647 52.037 0.083 0.000 0.644 150 A CB -1.212 17.848 19.000 0.100 0.000 0.805 150 A HN 0.657 nan 8.150 nan 0.000 0.449 151 Y N -0.874 119.479 120.300 0.089 0.000 2.574 151 Y HA 0.204 4.764 4.550 0.017 0.000 0.294 151 Y C 0.322 176.277 175.900 0.091 0.000 1.142 151 Y CA 0.464 58.611 58.100 0.078 0.000 1.314 151 Y CB -0.157 38.343 38.460 0.067 0.000 0.991 151 Y HN 0.245 nan 8.280 nan 0.000 0.555 152 D N 0.530 120.608 120.400 -0.537 0.000 2.443 152 D HA 0.282 4.932 4.640 0.017 0.000 0.281 152 D C -2.317 173.870 176.300 -0.189 0.000 1.210 152 D CA -2.714 51.029 54.000 -0.429 0.000 0.875 152 D CB 1.259 41.619 40.800 -0.734 0.000 1.125 152 D HN -0.063 nan 8.370 nan 0.000 0.503 153 P HA -0.132 nan 4.420 nan 0.000 0.216 153 P C 1.194 178.472 177.300 -0.038 0.000 1.153 153 P CA 1.482 64.561 63.100 -0.034 0.000 0.858 153 P CB 0.314 32.009 31.700 -0.009 0.000 0.789 154 A N -0.385 122.406 122.820 -0.048 0.000 1.898 154 A HA -0.042 4.289 4.320 0.017 0.000 0.216 154 A C 2.485 180.029 177.584 -0.068 0.000 1.181 154 A CA 1.999 54.009 52.037 -0.045 0.000 0.620 154 A CB -1.803 17.173 19.000 -0.040 0.000 0.819 154 A HN 0.279 nan 8.150 nan 0.000 0.442 155 G N -0.989 107.744 108.800 -0.112 0.000 2.404 155 G HA2 -0.256 3.714 3.960 0.017 0.000 0.215 155 G HA3 -0.256 3.714 3.960 0.017 0.000 0.215 155 G C 1.624 176.423 174.900 -0.168 0.000 1.174 155 G CA 1.017 46.014 45.100 -0.171 0.000 0.780 155 G HN 0.596 nan 8.290 nan 0.000 0.537 156 Q N 0.146 119.885 119.800 -0.102 0.000 2.135 156 Q HA -0.094 4.256 4.340 0.017 0.000 0.204 156 Q C 2.756 178.757 176.000 0.001 0.000 0.981 156 Q CA 1.648 57.444 55.803 -0.013 0.000 0.856 156 Q CB -0.285 28.483 28.738 0.050 0.000 0.902 156 Q HN 0.426 nan 8.270 nan 0.000 0.425 157 A N 0.719 123.535 122.820 -0.006 0.000 1.898 157 A HA -0.159 4.172 4.320 0.017 0.000 0.216 157 A C 2.022 179.616 177.584 0.016 0.000 1.181 157 A CA 1.326 53.370 52.037 0.013 0.000 0.620 157 A CB -0.413 18.592 19.000 0.008 0.000 0.819 157 A HN 0.348 nan 8.150 nan 0.000 0.442 158 R N -1.196 119.304 120.500 -0.001 0.000 2.105 158 R HA -0.106 4.244 4.340 0.017 0.000 0.239 158 R C 1.984 178.315 176.300 0.052 0.000 1.135 158 R CA 1.381 57.499 56.100 0.031 0.000 0.967 158 R CB -0.430 29.878 30.300 0.015 0.000 0.861 158 R HN 0.459 nan 8.270 nan 0.000 0.442 159 L N 0.794 122.014 121.223 -0.004 0.000 2.109 159 L HA -0.075 4.275 4.340 0.017 0.000 0.207 159 L C 2.298 179.231 176.870 0.105 0.000 1.086 159 L CA 1.607 56.439 54.840 -0.014 0.000 0.760 159 L CB -0.335 41.641 42.059 -0.138 0.000 0.910 159 L HN 0.010 nan 8.230 nan 0.000 0.437 160 R N -0.548 120.011 120.500 0.097 0.000 2.115 160 R HA -0.197 4.154 4.340 0.017 0.000 0.230 160 R C 2.216 178.565 176.300 0.081 0.000 1.111 160 R CA 1.512 57.680 56.100 0.114 0.000 0.976 160 R CB -0.181 30.171 30.300 0.087 0.000 0.870 160 R HN 0.560 nan 8.270 nan 0.000 0.445 161 E N -0.117 120.116 120.200 0.055 0.000 2.051 161 E HA -0.181 4.179 4.350 0.017 0.000 0.192 161 E C 1.826 178.430 176.600 0.006 0.000 0.991 161 E CA 1.435 57.856 56.400 0.035 0.000 0.799 161 E CB -0.045 29.677 29.700 0.037 0.000 0.748 161 E HN 0.242 nan 8.360 nan 0.000 0.449 162 V N 0.811 120.705 119.914 -0.034 0.000 2.515 162 V HA -0.174 3.956 4.120 0.017 0.000 0.250 162 V C 2.281 178.358 176.094 -0.028 0.000 1.058 162 V CA 1.402 63.625 62.300 -0.129 0.000 1.064 162 V CB -0.250 31.298 31.823 -0.459 0.000 0.675 162 V HN 0.375 nan 8.190 nan 0.000 0.461 163 L N 0.680 121.945 121.223 0.070 0.000 2.127 163 L HA -0.163 4.187 4.340 0.017 0.000 0.211 163 L C 2.247 179.124 176.870 0.013 0.000 1.089 163 L CA 2.275 57.106 54.840 -0.015 0.000 0.757 163 L CB -0.596 41.481 42.059 0.030 0.000 0.899 163 L HN 0.484 nan 8.230 nan 0.000 0.434 164 E N -0.607 119.625 120.200 0.054 0.000 2.447 164 E HA 0.244 4.605 4.350 0.017 0.000 0.195 164 E C 0.677 177.354 176.600 0.127 0.000 1.028 164 E CA 0.275 56.746 56.400 0.119 0.000 0.876 164 E CB 0.128 29.889 29.700 0.101 0.000 0.885 164 E HN 0.526 nan 8.360 nan 0.000 0.500 165 A N 2.507 125.321 122.820 -0.010 0.000 2.302 165 A HA 0.403 4.733 4.320 0.017 0.000 0.285 165 A C -2.449 174.929 177.584 -0.343 0.000 1.105 165 A CA -1.605 50.329 52.037 -0.172 0.000 0.816 165 A CB 0.178 19.093 19.000 -0.142 0.000 1.067 165 A HN -0.163 nan 8.150 nan 0.000 0.489 166 P HA 0.086 nan 4.420 nan 0.000 0.267 166 P C 0.227 177.326 177.300 -0.336 0.000 1.200 166 P CA 0.152 62.718 63.100 -0.891 0.000 0.772 166 P CB 0.598 31.637 31.700 -1.101 0.000 0.855 167 S N 2.643 118.260 115.700 -0.138 0.000 2.634 167 S HA 0.102 4.582 4.470 0.017 0.000 0.261 167 S C 1.191 175.789 174.600 -0.003 0.000 1.271 167 S CA -0.498 57.693 58.200 -0.015 0.000 0.985 167 S CB -0.062 63.210 63.200 0.120 0.000 0.968 167 S HN 0.350 nan 8.310 nan 0.000 0.568 168 L N 0.541 121.786 121.223 0.036 0.000 2.013 168 L HA -0.097 4.253 4.340 0.017 0.000 0.212 168 L C 2.187 179.136 176.870 0.132 0.000 1.073 168 L CA 2.104 56.971 54.840 0.045 0.000 0.753 168 L CB -1.500 40.578 42.059 0.033 0.000 0.890 168 L HN 0.864 nan 8.230 nan 0.000 0.432 169 Y N 0.696 121.054 120.300 0.096 0.000 2.181 169 Y HA -0.199 4.361 4.550 0.016 0.000 0.288 169 Y C 2.476 178.435 175.900 0.099 0.000 1.146 169 Y CA 2.093 60.264 58.100 0.118 0.000 1.164 169 Y CB -0.314 38.324 38.460 0.297 0.000 0.982 169 Y HN 0.437 nan 8.280 nan 0.000 0.515 170 E N -0.463 119.771 120.200 0.055 0.000 2.106 170 E HA -0.168 4.193 4.350 0.017 0.000 0.192 170 E C 2.020 178.570 176.600 -0.083 0.000 0.984 170 E CA 1.113 57.490 56.400 -0.038 0.000 0.806 170 E CB -0.020 29.726 29.700 0.075 0.000 0.750 170 E HN 0.458 nan 8.360 nan 0.000 0.458 171 E N 0.114 120.276 120.200 -0.063 0.000 2.204 171 E HA -0.163 4.197 4.350 0.017 0.000 0.194 171 E C 1.785 178.422 176.600 0.062 0.000 0.989 171 E CA 0.560 56.938 56.400 -0.036 0.000 0.824 171 E CB -0.126 29.544 29.700 -0.051 0.000 0.756 171 E HN 0.247 nan 8.360 nan 0.000 0.477 172 F N 1.510 121.407 119.950 -0.088 0.000 2.163 172 F HA -0.077 4.460 4.527 0.016 0.000 0.297 172 F C 2.040 177.818 175.800 -0.037 0.000 1.094 172 F CA 0.901 58.873 58.000 -0.047 0.000 1.290 172 F CB -0.300 38.645 39.000 -0.092 0.000 1.017 172 F HN -0.111 nan 8.300 nan 0.000 0.483 173 L N -0.003 121.004 121.223 -0.359 0.000 2.083 173 L HA -0.200 4.150 4.340 0.017 0.000 0.209 173 L C 2.611 179.308 176.870 -0.288 0.000 1.083 173 L CA 1.428 55.969 54.840 -0.498 0.000 0.752 173 L CB -0.678 41.002 42.059 -0.631 0.000 0.899 173 L HN 0.081 nan 8.230 nan 0.000 0.433 174 R N -0.978 119.449 120.500 -0.121 0.000 2.096 174 R HA -0.213 4.137 4.340 0.017 0.000 0.235 174 R C 2.306 178.611 176.300 0.008 0.000 1.127 174 R CA 1.632 57.720 56.100 -0.020 0.000 0.968 174 R CB -0.568 29.748 30.300 0.027 0.000 0.861 174 R HN 0.308 nan 8.270 nan 0.000 0.440 175 Y N 1.781 122.031 120.300 -0.083 0.000 2.145 175 Y HA -0.186 4.374 4.550 0.016 0.000 0.286 175 Y C 1.852 177.770 175.900 0.030 0.000 1.145 175 Y CA 1.441 59.545 58.100 0.008 0.000 1.148 175 Y CB -0.361 38.098 38.460 -0.003 0.000 0.981 175 Y HN -0.078 nan 8.280 nan 0.000 0.507 176 L N 0.135 121.095 121.223 -0.439 0.000 2.079 176 L HA -0.219 4.131 4.340 0.017 0.000 0.210 176 L C 2.807 179.581 176.870 -0.159 0.000 1.081 176 L CA 1.198 55.757 54.840 -0.468 0.000 0.752 176 L CB -1.043 40.620 42.059 -0.659 0.000 0.896 176 L HN 0.399 nan 8.230 nan 0.000 0.433 177 A N 0.002 122.729 122.820 -0.154 0.000 1.969 177 A HA -0.152 4.179 4.320 0.017 0.000 0.218 177 A C 2.334 179.859 177.584 -0.099 0.000 1.169 177 A CA 1.088 53.071 52.037 -0.090 0.000 0.635 177 A CB -0.394 18.573 19.000 -0.054 0.000 0.810 177 A HN 0.326 nan 8.150 nan 0.000 0.445 178 R N -2.016 118.416 120.500 -0.114 0.000 2.280 178 R HA 0.017 4.368 4.340 0.017 0.000 0.207 178 R C 0.002 176.032 176.300 -0.451 0.000 1.043 178 R CA 0.769 56.729 56.100 -0.233 0.000 1.006 178 R CB -0.174 30.001 30.300 -0.208 0.000 0.885 178 R HN 0.563 nan 8.270 nan 0.000 0.467 179 F N -0.600 119.201 119.950 -0.248 0.000 2.772 179 F HA 0.291 4.830 4.527 0.020 0.000 0.302 179 F C 1.169 176.793 175.800 -0.293 0.000 1.136 179 F CA 0.039 57.894 58.000 -0.243 0.000 1.322 179 F CB 1.324 40.142 39.000 -0.303 0.000 0.967 179 F HN 0.099 nan 8.300 nan 0.000 0.513 180 G N -0.087 108.614 108.800 -0.165 0.000 2.157 180 G HA2 -0.291 3.679 3.960 0.017 0.000 0.248 180 G HA3 -0.291 3.679 3.960 0.017 0.000 0.248 180 G C -0.053 174.673 174.900 -0.289 0.000 0.979 180 G CA -0.338 44.635 45.100 -0.211 0.000 0.650 180 G HN 0.482 nan 8.290 nan 0.000 0.529 181 H N 0.075 119.055 119.070 -0.150 0.000 2.562 181 H HA 0.577 5.143 4.556 0.016 0.000 0.352 181 H C 0.980 176.199 175.328 -0.181 0.000 1.125 181 H CA 0.304 56.225 56.048 -0.212 0.000 1.379 181 H CB 1.419 30.988 29.762 -0.321 0.000 1.464 181 H HN 0.410 nan 8.280 nan 0.000 0.563 182 A N 4.758 127.547 122.820 -0.051 0.000 3.052 182 A HA 0.083 4.413 4.320 0.017 0.000 0.266 182 A C -0.183 177.362 177.584 -0.064 0.000 1.855 182 A CA -0.155 51.848 52.037 -0.058 0.000 1.473 182 A CB -1.165 17.803 19.000 -0.052 0.000 1.038 182 A HN 0.412 nan 8.150 nan 0.000 0.619 183 I N 1.979 122.515 120.570 -0.057 0.000 2.325 183 I HA 0.234 4.414 4.170 0.017 0.000 0.291 183 I C -2.000 174.169 176.117 0.087 0.000 1.019 183 I CA -2.509 58.774 61.300 -0.029 0.000 1.302 183 I CB 0.417 38.368 38.000 -0.082 0.000 1.401 183 I HN 0.224 nan 8.210 nan 0.000 0.485 184 P HA -0.057 nan 4.420 nan 0.000 0.267 184 P C 0.654 178.029 177.300 0.125 0.000 1.195 184 P CA 0.054 63.244 63.100 0.150 0.000 0.773 184 P CB 0.641 32.452 31.700 0.186 0.000 0.837 185 Q N 1.981 121.794 119.800 0.021 0.000 2.291 185 Q HA -0.230 4.121 4.340 0.017 0.000 0.205 185 Q C 1.914 177.886 176.000 -0.047 0.000 0.970 185 Q CA 1.735 57.537 55.803 -0.001 0.000 0.876 185 Q CB -0.403 28.320 28.738 -0.025 0.000 0.935 185 Q HN 0.553 nan 8.270 nan 0.000 0.455 186 Q N -1.774 117.924 119.800 -0.170 0.000 2.291 186 Q HA -0.177 4.173 4.340 0.017 0.000 0.206 186 Q C 0.819 176.628 176.000 -0.318 0.000 0.976 186 Q CA 1.424 57.040 55.803 -0.312 0.000 0.875 186 Q CB -0.422 28.038 28.738 -0.464 0.000 0.927 186 Q HN 0.469 nan 8.270 nan 0.000 0.450 187 Y N 0.971 121.297 120.300 0.043 0.000 2.546 187 Y HA 0.045 4.606 4.550 0.018 0.000 0.287 187 Y C 2.125 178.197 175.900 0.285 0.000 1.158 187 Y CA 0.411 58.620 58.100 0.181 0.000 1.307 187 Y CB 0.160 38.715 38.460 0.158 0.000 1.036 187 Y HN 0.138 nan 8.280 nan 0.000 0.532 188 Q N 0.308 120.258 119.800 0.251 0.000 2.172 188 Q HA 0.169 4.519 4.340 0.017 0.000 0.200 188 Q C 0.474 176.636 176.000 0.271 0.000 0.964 188 Q CA 0.981 56.916 55.803 0.219 0.000 0.855 188 Q CB 0.091 28.893 28.738 0.106 0.000 0.918 188 Q HN 0.337 nan 8.270 nan 0.000 0.444 189 A N 0.536 123.438 122.820 0.138 0.000 2.532 189 A HA 0.650 4.980 4.320 0.017 0.000 0.296 189 A C -0.806 176.581 177.584 -0.327 0.000 1.058 189 A CA -0.804 51.261 52.037 0.045 0.000 0.729 189 A CB 1.337 20.367 19.000 0.050 0.000 1.285 189 A HN 0.268 nan 8.150 nan 0.000 0.396 190 R N 0.621 120.670 120.500 -0.752 0.000 2.780 190 R HA 0.512 4.862 4.340 0.017 0.000 0.280 190 R C -1.737 173.970 176.300 -0.988 0.000 1.016 190 R CA -0.856 54.748 56.100 -0.827 0.000 0.854 190 R CB 0.476 30.254 30.300 -0.871 0.000 1.293 190 R HN 0.464 nan 8.270 nan 0.000 0.483 191 D N 0.530 120.584 120.400 -0.577 0.000 2.348 191 D HA 0.098 4.748 4.640 0.017 0.000 0.259 191 D C -0.126 175.984 176.300 -0.316 0.000 1.296 191 D CA -0.253 53.532 54.000 -0.359 0.000 0.931 191 D CB 0.104 40.791 40.800 -0.187 0.000 1.067 191 D HN 0.480 nan 8.370 nan 0.000 0.503 192 W N 1.764 123.064 121.300 0.001 0.000 2.800 192 W HA -0.039 4.631 4.660 0.017 0.000 0.249 192 W C 2.468 178.973 176.519 -0.024 0.000 1.294 192 W CA 0.656 58.006 57.345 0.009 0.000 1.402 192 W CB -0.304 29.165 29.460 0.014 0.000 1.126 192 W HN 0.441 nan 8.180 nan 0.000 0.652 193 T N -1.480 113.145 114.554 0.119 0.000 2.915 193 T HA 0.076 4.436 4.350 0.017 0.000 0.269 193 T C 1.161 175.851 174.700 -0.017 0.000 1.071 193 T CA 0.640 62.753 62.100 0.022 0.000 1.132 193 T CB -0.561 68.312 68.868 0.009 0.000 0.878 193 T HN 0.020 nan 8.240 nan 0.000 0.479 194 A N 1.572 124.393 122.820 0.002 0.000 2.450 194 A HA 0.692 5.022 4.320 0.017 0.000 0.255 194 A C 0.777 178.385 177.584 0.041 0.000 1.096 194 A CA -0.321 51.714 52.037 -0.003 0.000 0.778 194 A CB -0.298 18.686 19.000 -0.026 0.000 1.031 194 A HN 0.807 nan 8.150 nan 0.000 0.494 195 A N 2.258 125.094 122.820 0.027 0.000 2.511 195 A HA 0.374 4.704 4.320 0.017 0.000 0.242 195 A C 0.392 178.063 177.584 0.146 0.000 1.069 195 A CA -0.014 52.070 52.037 0.078 0.000 0.763 195 A CB -0.436 18.588 19.000 0.040 0.000 1.001 195 A HN 1.140 nan 8.150 nan 0.000 0.498 196 H N 1.474 120.638 119.070 0.156 0.000 3.070 196 H HA 0.287 4.853 4.556 0.017 0.000 0.313 196 H C 0.088 175.522 175.328 0.177 0.000 0.997 196 H CA 1.042 57.225 56.048 0.226 0.000 1.438 196 H CB 0.528 30.508 29.762 0.363 0.000 1.455 196 H HN 0.573 nan 8.280 nan 0.000 0.575 197 V N 4.882 124.592 119.914 -0.340 0.000 2.617 197 V HA 0.608 4.739 4.120 0.017 0.000 0.298 197 V C 0.032 175.956 176.094 -0.282 0.000 1.048 197 V CA -0.243 61.935 62.300 -0.203 0.000 0.964 197 V CB 0.735 32.486 31.823 -0.119 0.000 1.004 197 V HN 1.134 nan 8.190 nan 0.000 0.466 198 A N 4.406 127.237 122.820 0.019 0.000 2.546 198 A HA 0.314 4.644 4.320 0.017 0.000 0.243 198 A C -0.023 177.637 177.584 0.127 0.000 1.063 198 A CA 0.262 52.395 52.037 0.161 0.000 0.757 198 A CB -0.126 18.966 19.000 0.153 0.000 0.991 198 A HN 0.927 nan 8.150 nan 0.000 0.503 199 D N 1.746 122.287 120.400 0.236 0.000 2.462 199 D HA 0.291 4.941 4.640 0.017 0.000 0.245 199 D C -0.040 176.382 176.300 0.203 0.000 1.122 199 D CA -0.476 53.649 54.000 0.208 0.000 0.864 199 D CB 1.022 42.010 40.800 0.314 0.000 1.098 199 D HN 0.423 nan 8.370 nan 0.000 0.541 200 D N 1.256 121.739 120.400 0.139 0.000 2.218 200 D HA -0.138 4.513 4.640 0.017 0.000 0.204 200 D C 1.903 178.270 176.300 0.113 0.000 0.976 200 D CA 1.254 55.326 54.000 0.121 0.000 0.853 200 D CB -0.065 40.786 40.800 0.084 0.000 0.939 200 D HN 0.574 nan 8.370 nan 0.000 0.481 201 T N -1.779 112.838 114.554 0.106 0.000 3.113 201 T HA 0.010 4.371 4.350 0.017 0.000 0.263 201 T C 1.928 176.667 174.700 0.065 0.000 1.143 201 T CA 0.284 62.431 62.100 0.078 0.000 1.090 201 T CB -0.290 68.620 68.868 0.070 0.000 0.922 201 T HN 0.139 nan 8.240 nan 0.000 0.521 202 L N -0.115 121.171 121.223 0.105 0.000 2.446 202 L HA 0.284 4.634 4.340 0.017 0.000 0.219 202 L C 2.998 179.906 176.870 0.064 0.000 1.116 202 L CA 0.163 55.023 54.840 0.033 0.000 0.844 202 L CB -0.406 41.748 42.059 0.158 0.000 0.970 202 L HN 0.220 nan 8.230 nan 0.000 0.457 203 R N 1.164 121.757 120.500 0.154 0.000 2.096 203 R HA -0.187 4.163 4.340 0.017 0.000 0.240 203 R C -0.557 175.812 176.300 0.116 0.000 1.139 203 R CA 1.961 58.171 56.100 0.182 0.000 0.952 203 R CB -1.051 29.332 30.300 0.139 0.000 0.854 203 R HN 0.208 nan 8.270 nan 0.000 0.436 204 P HA -0.078 nan 4.420 nan 0.000 0.218 204 P C 1.342 178.624 177.300 -0.031 0.000 1.149 204 P CA 0.828 63.941 63.100 0.022 0.000 0.817 204 P CB 0.052 31.758 31.700 0.009 0.000 0.785 205 V N -1.053 118.777 119.914 -0.139 0.000 2.255 205 V HA -0.245 3.885 4.120 0.017 0.000 0.247 205 V C 2.107 178.035 176.094 -0.277 0.000 1.051 205 V CA 1.931 64.047 62.300 -0.307 0.000 1.018 205 V CB -1.375 30.087 31.823 -0.602 0.000 0.641 205 V HN -0.018 nan 8.190 nan 0.000 0.445 206 F N 0.390 120.361 119.950 0.036 0.000 2.259 206 F HA -0.048 4.489 4.527 0.016 0.000 0.298 206 F C 2.401 178.320 175.800 0.197 0.000 1.088 206 F CA 1.041 59.122 58.000 0.135 0.000 1.358 206 F CB -0.735 38.374 39.000 0.181 0.000 1.040 206 F HN 0.211 nan 8.300 nan 0.000 0.505 207 E N 0.020 120.376 120.200 0.261 0.000 2.085 207 E HA -0.245 4.115 4.350 0.017 0.000 0.194 207 E C 2.356 179.058 176.600 0.171 0.000 0.994 207 E CA 1.076 57.594 56.400 0.196 0.000 0.801 207 E CB -0.221 29.552 29.700 0.121 0.000 0.743 207 E HN 0.294 nan 8.360 nan 0.000 0.453 208 R N 0.785 121.342 120.500 0.096 0.000 2.083 208 R HA -0.159 4.191 4.340 0.017 0.000 0.237 208 R C 2.307 178.656 176.300 0.082 0.000 1.137 208 R CA 1.274 57.412 56.100 0.063 0.000 0.951 208 R CB -0.206 30.073 30.300 -0.035 0.000 0.851 208 R HN 0.153 nan 8.270 nan 0.000 0.434 209 I N -0.450 120.126 120.570 0.010 0.000 2.142 209 I HA -0.300 3.880 4.170 0.017 0.000 0.240 209 I C 1.814 177.967 176.117 0.060 0.000 1.078 209 I CA 1.450 62.763 61.300 0.022 0.000 1.343 209 I CB -0.376 37.612 38.000 -0.020 0.000 1.046 209 I HN 0.209 nan 8.210 nan 0.000 0.405 210 Y N 0.824 121.184 120.300 0.099 0.000 2.421 210 Y HA -0.148 4.410 4.550 0.012 0.000 0.292 210 Y C 2.096 177.974 175.900 -0.037 0.000 1.136 210 Y CA 1.045 59.161 58.100 0.027 0.000 1.255 210 Y CB -0.135 38.386 38.460 0.102 0.000 0.991 210 Y HN 0.238 nan 8.280 nan 0.000 0.552 211 E N -0.760 119.531 120.200 0.153 0.000 2.474 211 E HA 0.070 4.430 4.350 0.017 0.000 0.195 211 E C -0.159 176.485 176.600 0.073 0.000 1.039 211 E CA 0.061 56.520 56.400 0.098 0.000 0.881 211 E CB 0.256 30.021 29.700 0.107 0.000 0.970 211 E HN 0.342 nan 8.360 nan 0.000 0.486 212 N N 0.842 119.599 118.700 0.095 0.000 2.687 212 N HA 0.005 4.755 4.740 0.017 0.000 0.275 212 N C 0.483 176.028 175.510 0.058 0.000 1.789 212 N CA 0.187 53.298 53.050 0.103 0.000 0.806 212 N CB 1.326 39.948 38.487 0.225 0.000 1.256 212 N HN 0.070 nan 8.380 nan 0.000 0.500 213 T N -2.823 111.673 114.554 -0.097 0.000 2.915 213 T HA -0.076 4.284 4.350 0.017 0.000 0.269 213 T C 1.170 175.892 174.700 0.037 0.000 1.071 213 T CA 1.107 63.093 62.100 -0.190 0.000 1.132 213 T CB 0.223 68.714 68.868 -0.628 0.000 0.878 213 T HN -0.021 nan 8.240 nan 0.000 0.479 214 D N 1.331 121.741 120.400 0.017 0.000 2.117 214 D HA -0.066 4.584 4.640 0.017 0.000 0.197 214 D C 2.269 178.632 176.300 0.105 0.000 0.987 214 D CA 1.061 55.093 54.000 0.052 0.000 0.829 214 D CB -0.242 40.557 40.800 -0.001 0.000 0.961 214 D HN 0.469 nan 8.370 nan 0.000 0.460 215 R N -0.551 119.923 120.500 -0.044 0.000 2.062 215 R HA -0.090 4.261 4.340 0.017 0.000 0.226 215 R C 0.729 176.858 176.300 -0.286 0.000 1.125 215 R CA 0.866 56.812 56.100 -0.257 0.000 0.966 215 R CB 0.011 29.938 30.300 -0.622 0.000 0.861 215 R HN 0.141 nan 8.270 nan 0.000 0.433 216 Y N 0.987 121.351 120.300 0.106 0.000 2.833 216 Y HA 0.091 4.651 4.550 0.015 0.000 0.339 216 Y C 0.799 176.729 175.900 0.051 0.000 1.032 216 Y CA -1.255 56.868 58.100 0.038 0.000 1.450 216 Y CB -0.418 38.083 38.460 0.068 0.000 1.296 216 Y HN 0.290 nan 8.280 nan 0.000 0.535 217 W N -0.183 121.208 121.300 0.150 0.000 2.374 217 W HA -0.114 4.558 4.660 0.020 0.000 0.288 217 W C 1.058 177.680 176.519 0.170 0.000 1.218 217 W CA 0.726 58.180 57.345 0.182 0.000 1.245 217 W CB -0.657 28.871 29.460 0.113 0.000 1.126 217 W HN 0.185 nan 8.180 nan 0.000 0.545 218 R N 1.051 121.174 120.500 -0.628 0.000 2.073 218 R HA -0.140 4.210 4.340 0.017 0.000 0.234 218 R C 2.161 178.404 176.300 -0.094 0.000 1.134 218 R CA 2.272 58.062 56.100 -0.516 0.000 0.952 218 R CB -0.351 29.513 30.300 -0.727 0.000 0.850 218 R HN 0.138 nan 8.270 nan 0.000 0.433 219 E N -0.151 120.064 120.200 0.025 0.000 2.072 219 E HA -0.205 4.155 4.350 0.017 0.000 0.191 219 E C 1.634 178.325 176.600 0.152 0.000 0.985 219 E CA 1.055 57.559 56.400 0.174 0.000 0.801 219 E CB -0.357 29.384 29.700 0.068 0.000 0.750 219 E HN 0.301 nan 8.360 nan 0.000 0.452 220 Y N 1.771 122.042 120.300 -0.049 0.000 2.097 220 Y HA -0.295 4.258 4.550 0.005 0.000 0.282 220 Y C 2.474 178.292 175.900 -0.136 0.000 1.152 220 Y CA 1.742 59.727 58.100 -0.191 0.000 1.136 220 Y CB -0.857 37.534 38.460 -0.115 0.000 0.975 220 Y HN 0.125 nan 8.280 nan 0.000 0.498 221 S N -0.048 115.584 115.700 -0.113 0.000 2.370 221 S HA -0.228 4.252 4.470 0.017 0.000 0.226 221 S C 2.141 176.610 174.600 -0.220 0.000 1.033 221 S CA 1.672 59.749 58.200 -0.204 0.000 1.011 221 S CB -1.159 62.031 63.200 -0.016 0.000 0.852 221 S HN 0.519 nan 8.310 nan 0.000 0.457 222 L N 0.730 121.838 121.223 -0.190 0.000 2.046 222 L HA -0.101 4.250 4.340 0.017 0.000 0.208 222 L C 3.042 179.611 176.870 -0.502 0.000 1.077 222 L CA 1.209 55.844 54.840 -0.341 0.000 0.747 222 L CB -0.889 40.974 42.059 -0.328 0.000 0.896 222 L HN 0.453 nan 8.230 nan 0.000 0.432 223 C N -0.173 118.915 119.300 -0.354 0.000 2.398 223 C HA -0.174 4.296 4.460 0.017 0.000 0.276 223 C C 2.761 177.582 174.990 -0.280 0.000 1.222 223 C CA 0.747 59.587 59.018 -0.297 0.000 1.746 223 C CB -0.744 26.970 27.740 -0.044 0.000 2.039 223 C HN 0.503 nan 8.230 nan 0.000 0.470 224 E N 0.694 120.740 120.200 -0.257 0.000 2.150 224 E HA -0.127 4.233 4.350 0.017 0.000 0.193 224 E C 1.668 178.144 176.600 -0.207 0.000 0.985 224 E CA 1.024 57.294 56.400 -0.216 0.000 0.814 224 E CB -0.565 28.966 29.700 -0.281 0.000 0.752 224 E HN 0.624 nan 8.360 nan 0.000 0.466 225 D N 0.799 121.052 120.400 -0.244 0.000 2.123 225 D HA -0.132 4.518 4.640 0.017 0.000 0.196 225 D C 2.195 178.360 176.300 -0.226 0.000 0.992 225 D CA 0.701 54.574 54.000 -0.212 0.000 0.833 225 D CB -0.241 40.419 40.800 -0.232 0.000 0.954 225 D HN 0.177 nan 8.370 nan 0.000 0.455 226 L N 0.302 121.301 121.223 -0.374 0.000 2.056 226 L HA -0.136 4.214 4.340 0.017 0.000 0.207 226 L C 2.581 179.382 176.870 -0.116 0.000 1.078 226 L CA 0.563 55.125 54.840 -0.464 0.000 0.749 226 L CB -0.433 41.023 42.059 -1.006 0.000 0.901 226 L HN -0.054 nan 8.230 nan 0.000 0.433 227 V N -0.082 119.738 119.914 -0.156 0.000 2.287 227 V HA -0.322 3.808 4.120 0.017 0.000 0.248 227 V C 2.189 178.334 176.094 0.085 0.000 1.053 227 V CA 1.966 64.225 62.300 -0.069 0.000 1.027 227 V CB -0.567 31.103 31.823 -0.254 0.000 0.646 227 V HN 0.439 nan 8.190 nan 0.000 0.447 228 D N 0.129 120.539 120.400 0.017 0.000 2.106 228 D HA -0.160 4.490 4.640 0.017 0.000 0.191 228 D C 2.190 178.557 176.300 0.113 0.000 0.997 228 D CA 1.637 55.667 54.000 0.051 0.000 0.834 228 D CB -0.525 40.272 40.800 -0.005 0.000 0.956 228 D HN 0.320 nan 8.370 nan 0.000 0.448 229 V N 0.838 120.816 119.914 0.106 0.000 2.287 229 V HA -0.251 3.879 4.120 0.017 0.000 0.248 229 V C 2.466 178.720 176.094 0.267 0.000 1.053 229 V CA 2.111 64.503 62.300 0.154 0.000 1.027 229 V CB -0.518 31.367 31.823 0.103 0.000 0.646 229 V HN 0.251 nan 8.190 nan 0.000 0.447 230 E N -0.004 120.417 120.200 0.368 0.000 2.072 230 E HA -0.207 4.153 4.350 0.017 0.000 0.191 230 E C 2.175 179.007 176.600 0.386 0.000 0.985 230 E CA 1.842 58.495 56.400 0.421 0.000 0.801 230 E CB -0.213 29.787 29.700 0.499 0.000 0.750 230 E HN 0.614 nan 8.360 nan 0.000 0.452 231 T N 0.471 115.228 114.554 0.338 0.000 2.684 231 T HA -0.230 4.130 4.350 0.017 0.000 0.267 231 T C 1.816 176.656 174.700 0.232 0.000 1.036 231 T CA 1.592 63.846 62.100 0.256 0.000 1.148 231 T CB -0.330 68.667 68.868 0.214 0.000 0.863 231 T HN 0.170 nan 8.240 nan 0.000 0.436 232 Q N 0.227 120.165 119.800 0.230 0.000 2.084 232 Q HA -0.002 4.348 4.340 0.017 0.000 0.202 232 Q C 1.846 178.018 176.000 0.287 0.000 0.978 232 Q CA 1.426 57.356 55.803 0.213 0.000 0.844 232 Q CB -0.683 28.152 28.738 0.162 0.000 0.898 232 Q HN 0.576 nan 8.270 nan 0.000 0.426 233 F N 0.325 120.405 119.950 0.216 0.000 2.134 233 F HA -0.228 4.309 4.527 0.016 0.000 0.299 233 F C 2.108 178.122 175.800 0.357 0.000 1.097 233 F CA 1.534 59.704 58.000 0.283 0.000 1.264 233 F CB 0.057 39.224 39.000 0.279 0.000 1.001 233 F HN 0.150 nan 8.300 nan 0.000 0.479 234 Q N 0.143 120.236 119.800 0.488 0.000 2.170 234 Q HA -0.181 4.169 4.340 0.017 0.000 0.203 234 Q C 2.516 178.679 176.000 0.273 0.000 0.976 234 Q CA 1.250 57.255 55.803 0.338 0.000 0.858 234 Q CB -0.688 28.159 28.738 0.181 0.000 0.907 234 Q HN 0.494 nan 8.270 nan 0.000 0.433 235 L N -0.833 120.536 121.223 0.243 0.000 2.046 235 L HA -0.185 4.165 4.340 0.017 0.000 0.208 235 L C 2.231 179.244 176.870 0.240 0.000 1.077 235 L CA 1.250 56.217 54.840 0.212 0.000 0.747 235 L CB -0.369 41.795 42.059 0.175 0.000 0.896 235 L HN 0.330 nan 8.230 nan 0.000 0.432 236 W N 0.910 122.264 121.300 0.090 0.000 2.355 236 W HA -0.215 4.454 4.660 0.016 0.000 0.309 236 W C 2.691 179.234 176.519 0.040 0.000 1.206 236 W CA 1.428 58.831 57.345 0.097 0.000 1.284 236 W CB -0.092 29.353 29.460 -0.026 0.000 1.145 236 W HN -0.068 nan 8.180 nan 0.000 0.502 237 R N -0.863 119.853 120.500 0.361 0.000 2.083 237 R HA -0.220 4.130 4.340 0.017 0.000 0.237 237 R C 2.293 178.552 176.300 -0.069 0.000 1.137 237 R CA 1.971 58.195 56.100 0.207 0.000 0.951 237 R CB -1.235 29.283 30.300 0.364 0.000 0.851 237 R HN 0.277 nan 8.270 nan 0.000 0.434 238 F N 1.584 121.460 119.950 -0.123 0.000 2.113 238 F HA -0.133 4.406 4.527 0.019 0.000 0.297 238 F C 2.357 177.943 175.800 -0.356 0.000 1.103 238 F CA 1.436 59.326 58.000 -0.184 0.000 1.248 238 F CB 0.009 38.949 39.000 -0.099 0.000 0.999 238 F HN -0.163 nan 8.300 nan 0.000 0.475 239 R N -1.103 119.163 120.500 -0.391 0.000 2.081 239 R HA -0.211 4.139 4.340 0.017 0.000 0.235 239 R C 2.200 177.695 176.300 -1.342 0.000 1.131 239 R CA 1.621 57.296 56.100 -0.707 0.000 0.960 239 R CB -1.070 28.937 30.300 -0.488 0.000 0.856 239 R HN 0.451 nan 8.270 nan 0.000 0.436 240 H N 0.893 118.863 119.070 -1.832 0.000 2.290 240 H HA -0.086 4.480 4.556 0.017 0.000 0.298 240 H C 2.119 176.774 175.328 -1.122 0.000 1.087 240 H CA 2.002 56.819 56.048 -2.052 0.000 1.291 240 H CB -0.155 28.514 29.762 -1.822 0.000 1.369 240 H HN -0.003 nan 8.280 nan 0.000 0.492 241 M N -0.130 118.910 119.600 -0.935 0.000 2.108 241 M HA -0.173 4.317 4.480 0.017 0.000 0.261 241 M C 1.895 177.738 176.300 -0.761 0.000 1.066 241 M CA 1.542 56.389 55.300 -0.754 0.000 1.107 241 M CB -0.089 32.211 32.600 -0.500 0.000 1.356 241 M HN 0.313 nan 8.290 nan 0.000 0.406 242 R N -0.689 119.302 120.500 -0.848 0.000 2.148 242 R HA -0.043 4.307 4.340 0.017 0.000 0.227 242 R C 1.946 177.918 176.300 -0.546 0.000 1.103 242 R CA 1.547 57.235 56.100 -0.687 0.000 0.983 242 R CB -1.359 28.528 30.300 -0.690 0.000 0.874 242 R HN 0.435 nan 8.270 nan 0.000 0.451 243 T N 0.948 115.119 114.554 -0.638 0.000 2.812 243 T HA -0.047 4.313 4.350 0.017 0.000 0.264 243 T C 2.087 176.520 174.700 -0.445 0.000 1.042 243 T CA 1.154 62.969 62.100 -0.476 0.000 1.140 243 T CB -0.175 68.402 68.868 -0.485 0.000 0.870 243 T HN -0.056 nan 8.240 nan 0.000 0.445 244 V N 1.926 121.487 119.914 -0.589 0.000 2.287 244 V HA -0.250 3.880 4.120 0.017 0.000 0.248 244 V C 2.518 178.365 176.094 -0.411 0.000 1.053 244 V CA 1.799 63.811 62.300 -0.480 0.000 1.027 244 V CB -0.687 30.801 31.823 -0.559 0.000 0.646 244 V HN 0.495 nan 8.190 nan 0.000 0.447 245 M N 0.121 119.440 119.600 -0.469 0.000 2.108 245 M HA -0.221 4.269 4.480 0.017 0.000 0.261 245 M C 2.336 178.436 176.300 -0.333 0.000 1.066 245 M CA 2.207 57.224 55.300 -0.472 0.000 1.107 245 M CB -0.519 31.798 32.600 -0.473 0.000 1.356 245 M HN 0.449 nan 8.290 nan 0.000 0.406 246 R N -0.545 119.789 120.500 -0.277 0.000 2.240 246 R HA 0.051 4.401 4.340 0.017 0.000 0.203 246 R C 1.415 177.621 176.300 -0.157 0.000 1.011 246 R CA 0.718 56.706 56.100 -0.187 0.000 1.007 246 R CB -0.314 29.894 30.300 -0.153 0.000 0.911 246 R HN 0.206 nan 8.270 nan 0.000 0.468 247 V N 1.648 121.444 119.914 -0.196 0.000 2.581 247 V HA 0.027 4.157 4.120 0.017 0.000 0.240 247 V C 2.039 178.069 176.094 -0.106 0.000 1.054 247 V CA 1.262 63.456 62.300 -0.177 0.000 1.076 247 V CB 0.107 31.747 31.823 -0.306 0.000 0.748 247 V HN 0.500 nan 8.190 nan 0.000 0.474 248 I N -2.762 117.732 120.570 -0.128 0.000 4.154 248 I HA 0.674 4.854 4.170 0.017 0.000 0.334 248 I C 1.192 177.240 176.117 -0.114 0.000 1.371 248 I CA 0.508 61.770 61.300 -0.062 0.000 1.110 248 I CB 0.218 38.213 38.000 -0.009 0.000 1.085 248 I HN 0.297 nan 8.210 nan 0.000 0.398 249 G N 2.812 111.483 108.800 -0.215 0.000 2.611 249 G HA2 -0.356 3.614 3.960 0.017 0.000 0.301 249 G HA3 -0.356 3.614 3.960 0.017 0.000 0.301 249 G C -0.041 174.593 174.900 -0.442 0.000 1.233 249 G CA 0.854 45.760 45.100 -0.323 0.000 0.993 249 G HN 0.370 nan 8.290 nan 0.000 0.553 250 F N 2.935 122.856 119.950 -0.048 0.000 2.660 250 F HA 0.353 4.890 4.527 0.017 0.000 0.297 250 F C 1.604 177.384 175.800 -0.033 0.000 1.132 250 F CA 0.182 58.157 58.000 -0.042 0.000 1.372 250 F CB 0.263 39.242 39.000 -0.036 0.000 1.003 250 F HN 0.116 nan 8.300 nan 0.000 0.524 251 K N 1.049 121.486 120.400 0.062 0.000 2.380 251 K HA 0.161 4.491 4.320 0.017 0.000 0.267 251 K C 0.649 177.262 176.600 0.022 0.000 0.990 251 K CA -0.340 55.968 56.287 0.035 0.000 0.946 251 K CB 0.638 33.142 32.500 0.006 0.000 0.937 251 K HN 0.172 nan 8.250 nan 0.000 0.491 252 R N 0.492 120.998 120.500 0.009 0.000 2.643 252 R HA 0.037 4.387 4.340 0.017 0.000 0.270 252 R C 0.677 176.968 176.300 -0.014 0.000 1.061 252 R CA -0.107 55.986 56.100 -0.011 0.000 1.107 252 R CB 0.342 30.624 30.300 -0.029 0.000 0.999 252 R HN 0.734 nan 8.270 nan 0.000 0.460 253 G N -0.231 108.555 108.800 -0.022 0.000 2.572 253 G HA2 0.046 4.016 3.960 0.017 0.000 0.261 253 G HA3 0.046 4.016 3.960 0.017 0.000 0.261 253 G C 1.129 176.025 174.900 -0.006 0.000 1.197 253 G CA -0.372 44.729 45.100 0.002 0.000 0.870 253 G HN 0.700 nan 8.290 nan 0.000 0.548 254 T N -1.795 112.777 114.554 0.032 0.000 2.881 254 T HA -0.060 4.300 4.350 0.017 0.000 0.270 254 T C 2.225 176.932 174.700 0.011 0.000 1.068 254 T CA 1.430 63.545 62.100 0.025 0.000 1.131 254 T CB -0.240 68.667 68.868 0.065 0.000 0.871 254 T HN 0.623 nan 8.240 nan 0.000 0.479 255 G N 0.367 109.175 108.800 0.014 0.000 2.848 255 G HA2 0.387 4.357 3.960 0.017 0.000 0.208 255 G HA3 0.387 4.357 3.960 0.017 0.000 0.208 255 G C 1.237 176.066 174.900 -0.119 0.000 1.152 255 G CA 0.053 45.145 45.100 -0.014 0.000 0.789 255 G HN 1.230 nan 8.290 nan 0.000 0.531 256 G N -0.600 108.126 108.800 -0.124 0.000 2.176 256 G HA2 -0.198 3.772 3.960 0.017 0.000 0.232 256 G HA3 -0.198 3.772 3.960 0.017 0.000 0.232 256 G C 0.690 175.446 174.900 -0.241 0.000 0.986 256 G CA 0.834 45.841 45.100 -0.156 0.000 0.643 256 G HN 1.455 nan 8.290 nan 0.000 0.522 257 S N -0.200 115.307 115.700 -0.321 0.000 2.681 257 S HA 0.663 5.143 4.470 0.017 0.000 0.270 257 S C 1.747 176.218 174.600 -0.214 0.000 1.209 257 S CA 0.872 58.806 58.200 -0.445 0.000 0.988 257 S CB 1.546 64.287 63.200 -0.766 0.000 1.006 257 S HN 1.469 nan 8.310 nan 0.000 0.558 258 S N 0.016 115.618 115.700 -0.162 0.000 2.607 258 S HA 0.385 4.865 4.470 0.017 0.000 0.224 258 S C 1.454 176.079 174.600 0.042 0.000 0.969 258 S CA 0.336 58.520 58.200 -0.026 0.000 0.927 258 S CB -1.558 61.652 63.200 0.016 0.000 0.772 258 S HN 2.016 nan 8.310 nan 0.000 0.533 259 G N 1.136 109.967 108.800 0.053 0.000 2.552 259 G HA2 -0.357 3.613 3.960 0.017 0.000 0.267 259 G HA3 -0.357 3.613 3.960 0.017 0.000 0.267 259 G C 0.666 175.627 174.900 0.102 0.000 1.174 259 G CA 0.015 45.157 45.100 0.071 0.000 0.955 259 G HN 0.701 nan 8.290 nan 0.000 0.546 260 V N 2.201 122.127 119.914 0.020 0.000 2.282 260 V HA -0.097 4.033 4.120 0.017 0.000 0.249 260 V C 3.259 179.405 176.094 0.086 0.000 1.057 260 V CA 3.622 65.909 62.300 -0.023 0.000 1.032 260 V CB -1.349 30.381 31.823 -0.156 0.000 0.645 260 V HN 1.531 nan 8.190 nan 0.000 0.447 261 G N -1.350 107.548 108.800 0.163 0.000 2.442 261 G HA2 -0.316 3.654 3.960 0.017 0.000 0.219 261 G HA3 -0.316 3.654 3.960 0.017 0.000 0.219 261 G C 1.527 176.529 174.900 0.171 0.000 1.141 261 G CA 0.989 46.182 45.100 0.155 0.000 0.763 261 G HN 0.491 nan 8.290 nan 0.000 0.554 262 F N 1.226 121.195 119.950 0.032 0.000 2.146 262 F HA 0.113 4.651 4.527 0.018 0.000 0.298 262 F C 2.445 178.284 175.800 0.066 0.000 1.096 262 F CA 0.851 58.871 58.000 0.034 0.000 1.275 262 F CB -0.240 38.759 39.000 -0.002 0.000 1.008 262 F HN 0.039 nan 8.300 nan 0.000 0.480 263 L N -0.179 121.080 121.223 0.059 0.000 2.046 263 L HA -0.252 4.098 4.340 0.017 0.000 0.208 263 L C 2.460 179.317 176.870 -0.021 0.000 1.077 263 L CA 1.485 56.322 54.840 -0.005 0.000 0.747 263 L CB -0.913 41.169 42.059 0.039 0.000 0.896 263 L HN 0.200 nan 8.230 nan 0.000 0.432 264 Q N -0.359 119.442 119.800 0.002 0.000 2.170 264 Q HA -0.251 4.099 4.340 0.017 0.000 0.203 264 Q C 2.233 178.231 176.000 -0.004 0.000 0.976 264 Q CA 1.316 57.129 55.803 0.017 0.000 0.858 264 Q CB -0.146 28.616 28.738 0.042 0.000 0.907 264 Q HN 0.585 nan 8.270 nan 0.000 0.433 265 Q N -0.032 119.746 119.800 -0.036 0.000 2.124 265 Q HA -0.154 4.197 4.340 0.017 0.000 0.202 265 Q C 2.072 178.027 176.000 -0.076 0.000 0.977 265 Q CA 1.263 57.033 55.803 -0.054 0.000 0.850 265 Q CB -0.158 28.542 28.738 -0.064 0.000 0.901 265 Q HN 0.389 nan 8.270 nan 0.000 0.429 266 A N 0.692 123.456 122.820 -0.094 0.000 1.969 266 A HA -0.098 4.232 4.320 0.017 0.000 0.218 266 A C 1.982 179.555 177.584 -0.019 0.000 1.169 266 A CA 0.732 52.742 52.037 -0.045 0.000 0.635 266 A CB -0.478 18.537 19.000 0.026 0.000 0.810 266 A HN 0.288 nan 8.150 nan 0.000 0.445 267 L N -0.935 120.296 121.223 0.013 0.000 2.265 267 L HA -0.162 4.188 4.340 0.017 0.000 0.215 267 L C 2.671 179.513 176.870 -0.046 0.000 1.117 267 L CA 0.818 55.671 54.840 0.023 0.000 0.782 267 L CB -0.218 41.883 42.059 0.070 0.000 0.914 267 L HN 0.453 nan 8.230 nan 0.000 0.441 268 A N -0.785 121.999 122.820 -0.061 0.000 2.218 268 A HA 0.207 4.538 4.320 0.017 0.000 0.209 268 A C 1.037 178.543 177.584 -0.129 0.000 1.168 268 A CA -0.158 51.828 52.037 -0.085 0.000 0.804 268 A CB -0.097 18.871 19.000 -0.054 0.000 0.834 268 A HN 0.208 nan 8.150 nan 0.000 0.482 269 L N -0.235 120.892 121.223 -0.160 0.000 2.464 269 L HA 0.355 4.706 4.340 0.017 0.000 0.264 269 L C 0.535 177.183 176.870 -0.370 0.000 1.199 269 L CA 0.020 54.716 54.840 -0.241 0.000 0.818 269 L CB 0.978 42.875 42.059 -0.269 0.000 1.102 269 L HN 0.146 nan 8.230 nan 0.000 0.473 270 T N -0.059 114.252 114.554 -0.406 0.000 2.971 270 T HA 0.406 4.767 4.350 0.017 0.000 0.304 270 T C 0.432 174.827 174.700 -0.507 0.000 1.038 270 T CA -0.446 61.380 62.100 -0.455 0.000 1.007 270 T CB 0.661 69.365 68.868 -0.274 0.000 1.055 270 T HN 0.309 nan 8.240 nan 0.000 0.451 271 F N 2.893 122.526 119.950 -0.528 0.000 2.187 271 F HA 0.357 4.894 4.527 0.016 0.000 0.295 271 F C 0.697 175.920 175.800 -0.961 0.000 1.091 271 F CA 0.338 57.794 58.000 -0.906 0.000 1.308 271 F CB 0.117 38.133 39.000 -1.640 0.000 1.030 271 F HN 0.507 nan 8.300 nan 0.000 0.487 272 F N -0.377 119.475 119.950 -0.162 0.000 2.523 272 F HA 0.412 4.949 4.527 0.017 0.000 0.322 272 F C -2.061 173.657 175.800 -0.137 0.000 1.361 272 F CA -3.382 54.248 58.000 -0.617 0.000 1.151 272 F CB -0.278 38.320 39.000 -0.670 0.000 1.391 272 F HN -0.208 nan 8.300 nan 0.000 0.566 273 P HA -0.165 nan 4.420 nan 0.000 0.215 273 P C 1.201 178.649 177.300 0.246 0.000 1.153 273 P CA 1.579 64.806 63.100 0.212 0.000 0.853 273 P CB 0.406 32.244 31.700 0.229 0.000 0.788 274 E N -0.855 119.518 120.200 0.287 0.000 2.204 274 E HA -0.072 4.288 4.350 0.017 0.000 0.194 274 E C 1.980 178.577 176.600 -0.005 0.000 0.989 274 E CA 0.650 57.208 56.400 0.263 0.000 0.824 274 E CB -0.909 29.104 29.700 0.522 0.000 0.756 274 E HN 0.223 nan 8.360 nan 0.000 0.477 275 L N -0.683 120.435 121.223 -0.176 0.000 2.056 275 L HA -0.112 4.238 4.340 0.017 0.000 0.207 275 L C 1.800 178.461 176.870 -0.348 0.000 1.078 275 L CA 1.017 55.604 54.840 -0.422 0.000 0.749 275 L CB -0.291 41.491 42.059 -0.461 0.000 0.901 275 L HN 0.158 nan 8.230 nan 0.000 0.433 276 F N 0.080 119.986 119.950 -0.073 0.000 2.206 276 F HA -0.159 4.379 4.527 0.019 0.000 0.298 276 F C 2.301 178.076 175.800 -0.042 0.000 1.090 276 F CA 0.961 58.929 58.000 -0.053 0.000 1.323 276 F CB -0.384 38.600 39.000 -0.028 0.000 1.028 276 F HN 0.082 nan 8.300 nan 0.000 0.492 277 D N -0.253 120.239 120.400 0.153 0.000 2.178 277 D HA -0.144 4.507 4.640 0.017 0.000 0.201 277 D C 2.432 178.769 176.300 0.063 0.000 0.980 277 D CA 0.918 54.985 54.000 0.113 0.000 0.842 277 D CB -0.561 40.322 40.800 0.138 0.000 0.948 277 D HN 0.152 nan 8.370 nan 0.000 0.472 278 V N 0.632 120.558 119.914 0.020 0.000 3.141 278 V HA -0.165 3.965 4.120 0.017 0.000 0.265 278 V C 1.979 178.028 176.094 -0.075 0.000 1.126 278 V CA 1.101 63.400 62.300 -0.000 0.000 1.141 278 V CB -0.222 31.611 31.823 0.017 0.000 0.743 278 V HN -0.035 nan 8.190 nan 0.000 0.492 279 R N 0.836 121.277 120.500 -0.098 0.000 2.159 279 R HA -0.123 4.227 4.340 0.017 0.000 0.237 279 R C 2.356 178.640 176.300 -0.027 0.000 1.131 279 R CA 1.881 57.928 56.100 -0.089 0.000 0.982 279 R CB -1.102 29.170 30.300 -0.046 0.000 0.868 279 R HN 0.771 nan 8.270 nan 0.000 0.453 280 T N -3.131 111.425 114.554 0.004 0.000 3.035 280 T HA -0.032 4.328 4.350 0.017 0.000 0.268 280 T C 1.550 176.262 174.700 0.019 0.000 1.109 280 T CA 1.108 63.219 62.100 0.018 0.000 1.119 280 T CB -0.066 68.820 68.868 0.030 0.000 0.900 280 T HN 0.258 nan 8.240 nan 0.000 0.503 281 S N 0.506 116.217 115.700 0.019 0.000 2.559 281 S HA 0.322 4.802 4.470 0.017 0.000 0.226 281 S C 0.572 175.190 174.600 0.030 0.000 1.030 281 S CA -0.112 58.106 58.200 0.030 0.000 0.956 281 S CB -0.399 62.828 63.200 0.044 0.000 0.900 281 S HN 0.581 nan 8.310 nan 0.000 0.510 282 V N 1.309 121.230 119.914 0.013 0.000 2.655 282 V HA 0.719 4.850 4.120 0.017 0.000 0.300 282 V C 0.821 176.937 176.094 0.035 0.000 1.044 282 V CA -0.049 62.266 62.300 0.025 0.000 1.095 282 V CB 0.073 31.884 31.823 -0.020 0.000 0.952 282 V HN 0.340 nan 8.190 nan 0.000 0.485 283 G N 2.460 111.291 108.800 0.052 0.000 2.642 283 G HA2 0.509 4.479 3.960 0.017 0.000 0.291 283 G HA3 0.509 4.479 3.960 0.017 0.000 0.291 283 G C -0.218 174.715 174.900 0.053 0.000 1.345 283 G CA -0.586 44.542 45.100 0.047 0.000 1.043 283 G HN 1.161 nan 8.290 nan 0.000 0.528 284 V N 0.129 120.070 119.914 0.045 0.000 2.763 284 V HA 0.162 4.292 4.120 0.017 0.000 0.306 284 V C 0.350 176.471 176.094 0.045 0.000 1.059 284 V CA -0.041 62.285 62.300 0.044 0.000 1.138 284 V CB 1.122 32.966 31.823 0.035 0.000 0.940 284 V HN 0.794 nan 8.190 nan 0.000 0.489 285 D N 5.188 125.612 120.400 0.039 0.000 2.362 285 D HA 0.316 4.966 4.640 0.017 0.000 0.242 285 D C -0.196 176.112 176.300 0.014 0.000 1.132 285 D CA 0.169 54.180 54.000 0.017 0.000 0.907 285 D CB 0.617 41.405 40.800 -0.021 0.000 1.195 285 D HN 0.934 nan 8.370 nan 0.000 0.429 286 N N 0.000 118.705 118.700 0.009 0.000 1.763 286 N HA 0.000 4.750 4.740 0.017 0.000 0.220 286 N CA 0.000 53.056 53.050 0.010 0.000 0.885 286 N CB 0.000 38.498 38.487 0.018 0.000 1.341 286 N HN 0.000 nan 8.380 nan 0.000 0.667