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 2e67_1_D DATA FIRST_RESID 2 DATA SEQUENCE DLLERLGLGG RRVLILHHDD LGLTHAQNGA YQALGLPTGS VMVPGAWASG DATA SEQUENCE VKGEDLGVHL VLTSEWPAPR MRPLTEGESL RDEAGYFPES LEALWRKARA DATA SEQUENCE EEVERELKAQ IQAAAKLFSP THLDAHQGAV LRPDLAEVYL RLAEAYRLVP DATA SEQUENCE LVPESLEGLG VPPPFLPELE RLLYETPFPQ VRFLDPYGLP PEERLGFYLD DATA SEQUENCE LAHLPPGLYY LVHHSALPTP EGRALPDWPT READYFALSH PEVRRVLAEF DATA SEQUENCE HPLTWRAVRE ALF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.302 176.300 0.004 0.000 2.045 2 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 2 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 3 L N 2.570 123.801 121.223 0.013 0.000 2.027 3 L HA 0.118 4.458 4.340 -0.000 0.000 0.206 3 L C 2.495 179.381 176.870 0.026 0.000 1.074 3 L CA 1.547 56.403 54.840 0.027 0.000 0.745 3 L CB -0.902 41.187 42.059 0.051 0.000 0.898 3 L HN 0.234 nan 8.230 nan 0.000 0.433 4 L N -0.439 120.795 121.223 0.020 0.000 1.997 4 L HA -0.270 4.070 4.340 -0.000 0.000 0.216 4 L C 2.775 179.647 176.870 0.002 0.000 1.074 4 L CA 1.617 56.463 54.840 0.011 0.000 0.763 4 L CB -0.910 41.151 42.059 0.004 0.000 0.890 4 L HN 0.374 nan 8.230 nan 0.000 0.434 5 E N 0.604 120.804 120.200 0.000 0.000 2.035 5 E HA -0.243 4.107 4.350 -0.000 0.000 0.204 5 E C 1.905 178.504 176.600 -0.002 0.000 1.025 5 E CA 1.667 58.065 56.400 -0.003 0.000 0.835 5 E CB -0.481 29.217 29.700 -0.004 0.000 0.764 5 E HN 0.571 nan 8.360 nan 0.000 0.457 6 R N 0.740 121.243 120.500 0.004 0.000 2.343 6 R HA 0.064 4.404 4.340 -0.000 0.000 0.202 6 R C 1.642 177.951 176.300 0.015 0.000 1.023 6 R CA 0.424 56.528 56.100 0.007 0.000 1.084 6 R CB -0.260 30.044 30.300 0.006 0.000 0.956 6 R HN 0.189 nan 8.270 nan 0.000 0.478 7 L N -0.323 120.907 121.223 0.012 0.000 2.817 7 L HA 0.302 4.642 4.340 -0.000 0.000 0.248 7 L C 0.650 177.515 176.870 -0.009 0.000 1.133 7 L CA 0.287 55.137 54.840 0.017 0.000 0.935 7 L CB 0.752 42.829 42.059 0.030 0.000 1.266 7 L HN 0.492 nan 8.230 nan 0.000 0.535 8 G N 0.882 109.670 108.800 -0.019 0.000 2.212 8 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.255 8 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.255 8 G C 0.203 175.059 174.900 -0.074 0.000 1.062 8 G CA 0.051 45.128 45.100 -0.039 0.000 0.815 8 G HN 0.142 nan 8.290 nan 0.000 0.497 9 L N -0.246 120.941 121.223 -0.059 0.000 3.360 9 L HA 0.343 4.683 4.340 -0.000 0.000 0.303 9 L C 1.826 178.674 176.870 -0.037 0.000 1.218 9 L CA 0.595 55.388 54.840 -0.079 0.000 1.059 9 L CB -0.260 41.752 42.059 -0.080 0.000 1.468 9 L HN 0.483 nan 8.230 nan 0.000 0.614 10 G N -0.270 108.516 108.800 -0.023 0.000 2.265 10 G HA2 0.303 4.263 3.960 -0.000 0.000 0.240 10 G HA3 0.303 4.263 3.960 -0.000 0.000 0.240 10 G C 1.201 176.094 174.900 -0.012 0.000 1.270 10 G CA 0.771 45.864 45.100 -0.012 0.000 0.901 10 G HN 0.576 nan 8.290 nan 0.000 0.507 11 G N 1.822 110.620 108.800 -0.004 0.000 2.225 11 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.254 11 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.254 11 G C 0.887 175.787 174.900 -0.000 0.000 0.988 11 G CA 0.485 45.584 45.100 -0.002 0.000 0.625 11 G HN 0.814 nan 8.290 nan 0.000 0.527 12 R N 0.201 120.700 120.500 -0.002 0.000 2.649 12 R HA 0.459 4.799 4.340 -0.000 0.000 0.270 12 R C 0.467 176.796 176.300 0.047 0.000 1.105 12 R CA -0.457 55.646 56.100 0.006 0.000 1.193 12 R CB 0.280 30.573 30.300 -0.012 0.000 1.120 12 R HN 0.285 nan 8.270 nan 0.000 0.561 13 R N 0.776 121.299 120.500 0.039 0.000 2.204 13 R HA 0.226 4.566 4.340 -0.000 0.000 0.341 13 R C -0.485 175.982 176.300 0.278 0.000 1.035 13 R CA -0.264 55.884 56.100 0.080 0.000 0.887 13 R CB 0.987 31.138 30.300 -0.248 0.000 1.114 13 R HN 0.282 nan 8.270 nan 0.000 0.473 14 V N 5.158 125.315 119.914 0.405 0.000 2.604 14 V HA 0.611 4.731 4.120 -0.000 0.000 0.305 14 V C -1.587 174.754 176.094 0.412 0.000 1.043 14 V CA -0.987 61.556 62.300 0.405 0.000 0.888 14 V CB 1.856 33.835 31.823 0.261 0.000 0.995 14 V HN 0.559 nan 8.190 nan 0.000 0.429 15 L N 6.908 128.281 121.223 0.250 0.000 2.385 15 L HA 0.675 5.015 4.340 -0.000 0.000 0.273 15 L C -0.745 176.073 176.870 -0.086 0.000 0.990 15 L CA -0.203 54.649 54.840 0.020 0.000 0.821 15 L CB 1.787 43.655 42.059 -0.318 0.000 1.279 15 L HN 0.697 nan 8.230 nan 0.000 0.412 16 I N 5.716 126.207 120.570 -0.131 0.000 2.304 16 I HA 0.278 4.448 4.170 -0.000 0.000 0.291 16 I C -0.802 175.168 176.117 -0.245 0.000 1.018 16 I CA -0.613 60.537 61.300 -0.249 0.000 1.260 16 I CB 1.419 39.169 38.000 -0.417 0.000 1.390 16 I HN 0.419 nan 8.210 nan 0.000 0.475 17 L N 7.831 128.938 121.223 -0.194 0.000 2.272 17 L HA 0.425 4.765 4.340 -0.000 0.000 0.289 17 L C -0.650 176.192 176.870 -0.046 0.000 1.032 17 L CA 0.015 54.775 54.840 -0.133 0.000 0.810 17 L CB 0.648 42.652 42.059 -0.091 0.000 1.205 17 L HN 0.489 nan 8.230 nan 0.000 0.422 18 H N 4.043 122.981 119.070 -0.221 0.000 2.658 18 H HA 0.259 4.815 4.556 -0.000 0.000 0.337 18 H C -1.329 173.773 175.328 -0.377 0.000 1.009 18 H CA -0.588 55.334 56.048 -0.211 0.000 1.231 18 H CB 0.953 30.524 29.762 -0.319 0.000 1.508 18 H HN 0.845 nan 8.280 nan 0.000 0.517 19 H N 4.484 123.139 119.070 -0.691 0.000 2.782 19 H HA 0.100 4.656 4.556 -0.000 0.000 0.285 19 H C -0.531 174.425 175.328 -0.620 0.000 1.093 19 H CA -0.636 54.903 56.048 -0.849 0.000 1.410 19 H CB 0.501 30.043 29.762 -0.367 0.000 1.439 19 H HN 0.579 nan 8.280 nan 0.000 0.469 20 D N 2.742 122.965 120.400 -0.295 0.000 2.329 20 D HA 0.055 4.695 4.640 -0.000 0.000 0.246 20 D C 0.225 176.399 176.300 -0.210 0.000 1.111 20 D CA 0.174 53.984 54.000 -0.317 0.000 0.941 20 D CB 0.719 41.209 40.800 -0.516 0.000 1.169 20 D HN 0.684 nan 8.370 nan 0.000 0.441 21 D N -0.451 119.755 120.400 -0.323 0.000 3.090 21 D HA -0.180 4.460 4.640 -0.000 0.000 0.215 21 D C -0.217 176.033 176.300 -0.083 0.000 1.140 21 D CA 0.405 54.365 54.000 -0.066 0.000 0.937 21 D CB -1.475 39.408 40.800 0.139 0.000 1.108 21 D HN 0.304 nan 8.370 nan 0.000 0.420 22 L N -0.289 120.803 121.223 -0.218 0.000 2.483 22 L HA 0.345 4.685 4.340 -0.000 0.000 0.276 22 L C 2.034 178.843 176.870 -0.103 0.000 1.213 22 L CA 1.111 55.788 54.840 -0.271 0.000 0.843 22 L CB 0.336 42.094 42.059 -0.502 0.000 1.107 22 L HN 0.329 nan 8.230 nan 0.000 0.487 23 G N 1.474 110.254 108.800 -0.034 0.000 2.241 23 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.244 23 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.244 23 G C 0.524 175.538 174.900 0.190 0.000 0.998 23 G CA 0.416 45.582 45.100 0.109 0.000 0.621 23 G HN 0.549 nan 8.290 nan 0.000 0.519 24 L N 1.851 123.142 121.223 0.113 0.000 1.988 24 L HA 0.347 4.687 4.340 -0.000 0.000 0.207 24 L C 1.768 178.749 176.870 0.185 0.000 1.071 24 L CA 3.174 58.097 54.840 0.138 0.000 0.744 24 L CB -0.600 41.508 42.059 0.080 0.000 0.893 24 L HN 0.831 nan 8.230 nan 0.000 0.433 25 T N -5.272 109.312 114.554 0.050 0.000 2.916 25 T HA 0.180 4.530 4.350 -0.000 0.000 0.292 25 T C 0.960 175.406 174.700 -0.423 0.000 1.064 25 T CA -0.244 61.806 62.100 -0.082 0.000 1.011 25 T CB 0.736 69.533 68.868 -0.119 0.000 1.152 25 T HN 0.276 nan 8.240 nan 0.000 0.510 26 H N 1.055 119.463 119.070 -1.104 0.000 2.387 26 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 26 H C 2.093 177.087 175.328 -0.558 0.000 1.099 26 H CA 2.154 57.497 56.048 -1.175 0.000 1.315 26 H CB -0.366 28.557 29.762 -1.398 0.000 1.380 26 H HN 0.796 nan 8.280 nan 0.000 0.513 27 A N 0.885 123.518 122.820 -0.312 0.000 2.070 27 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 27 A C 2.416 179.860 177.584 -0.234 0.000 1.159 27 A CA 1.077 52.962 52.037 -0.254 0.000 0.656 27 A CB -0.242 18.661 19.000 -0.162 0.000 0.800 27 A HN 0.464 nan 8.150 nan 0.000 0.453 28 Q N -0.043 119.636 119.800 -0.201 0.000 2.008 28 Q HA -0.110 4.230 4.340 -0.000 0.000 0.196 28 Q C 1.843 177.736 176.000 -0.178 0.000 0.973 28 Q CA 1.503 57.238 55.803 -0.113 0.000 0.826 28 Q CB -0.506 28.181 28.738 -0.086 0.000 0.894 28 Q HN 0.823 nan 8.270 nan 0.000 0.439 29 N N 0.121 118.673 118.700 -0.247 0.000 2.094 29 N HA -0.193 4.547 4.740 -0.000 0.000 0.191 29 N C 1.890 177.285 175.510 -0.191 0.000 1.023 29 N CA 0.887 53.808 53.050 -0.214 0.000 0.857 29 N CB -0.310 38.044 38.487 -0.222 0.000 1.013 29 N HN 0.269 nan 8.380 nan 0.000 0.426 30 G N 1.159 109.752 108.800 -0.345 0.000 2.553 30 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.218 30 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.218 30 G C 1.588 176.357 174.900 -0.218 0.000 1.195 30 G CA 1.220 46.121 45.100 -0.332 0.000 0.779 30 G HN 0.430 nan 8.290 nan 0.000 0.577 31 A N -0.506 122.205 122.820 -0.182 0.000 1.969 31 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 31 A C 2.152 179.818 177.584 0.136 0.000 1.169 31 A CA 1.633 53.603 52.037 -0.111 0.000 0.635 31 A CB -0.575 18.394 19.000 -0.052 0.000 0.810 31 A HN 0.567 nan 8.150 nan 0.000 0.445 32 Y N 0.581 120.876 120.300 -0.009 0.000 2.114 32 Y HA -0.302 4.248 4.550 -0.000 0.000 0.284 32 Y C 2.612 178.489 175.900 -0.037 0.000 1.143 32 Y CA 2.343 60.420 58.100 -0.037 0.000 1.135 32 Y CB -0.273 37.998 38.460 -0.315 0.000 0.980 32 Y HN 0.426 nan 8.280 nan 0.000 0.499 33 Q N 0.127 119.825 119.800 -0.170 0.000 2.030 33 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 33 Q C 2.535 178.431 176.000 -0.173 0.000 0.986 33 Q CA 1.625 57.298 55.803 -0.217 0.000 0.843 33 Q CB -0.515 28.145 28.738 -0.131 0.000 0.904 33 Q HN 0.631 nan 8.270 nan 0.000 0.420 34 A N 0.535 123.289 122.820 -0.110 0.000 1.978 34 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 34 A C 1.926 179.511 177.584 0.002 0.000 1.170 34 A CA 1.183 53.195 52.037 -0.042 0.000 0.636 34 A CB -0.324 18.649 19.000 -0.044 0.000 0.810 34 A HN 0.260 nan 8.150 nan 0.000 0.448 35 L N -1.609 119.602 121.223 -0.019 0.000 2.446 35 L HA 0.220 4.560 4.340 -0.000 0.000 0.219 35 L C 1.968 178.766 176.870 -0.120 0.000 1.116 35 L CA 1.392 56.214 54.840 -0.030 0.000 0.844 35 L CB -0.777 41.295 42.059 0.022 0.000 0.970 35 L HN 0.669 nan 8.230 nan 0.000 0.457 36 G N -0.615 108.071 108.800 -0.190 0.000 2.220 36 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.269 36 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.269 36 G C 0.577 175.359 174.900 -0.196 0.000 0.977 36 G CA 0.658 45.644 45.100 -0.191 0.000 0.634 36 G HN 0.332 nan 8.290 nan 0.000 0.539 37 L N 0.640 121.746 121.223 -0.195 0.000 2.436 37 L HA 0.337 4.677 4.340 -0.000 0.000 0.265 37 L C -0.375 176.444 176.870 -0.085 0.000 1.168 37 L CA -1.562 53.212 54.840 -0.111 0.000 0.815 37 L CB 0.742 42.775 42.059 -0.044 0.000 1.109 37 L HN -0.058 nan 8.230 nan 0.000 0.462 38 P HA 0.015 nan 4.420 nan 0.000 0.226 38 P C 0.126 177.546 177.300 0.200 0.000 1.161 38 P CA 0.651 63.797 63.100 0.077 0.000 0.804 38 P CB 0.325 32.052 31.700 0.045 0.000 0.829 39 T N 0.214 114.881 114.554 0.187 0.000 2.791 39 T HA 0.660 5.010 4.350 -0.000 0.000 0.288 39 T C 0.082 174.756 174.700 -0.045 0.000 0.999 39 T CA -0.418 61.752 62.100 0.117 0.000 0.952 39 T CB 1.608 70.504 68.868 0.046 0.000 0.938 39 T HN 0.090 nan 8.240 nan 0.000 0.444 40 G N 1.501 110.194 108.800 -0.180 0.000 2.600 40 G HA2 0.676 4.636 3.960 -0.000 0.000 0.293 40 G HA3 0.676 4.636 3.960 -0.000 0.000 0.293 40 G C -1.255 173.489 174.900 -0.259 0.000 1.408 40 G CA -0.800 43.964 45.100 -0.560 0.000 0.782 40 G HN 0.805 nan 8.290 nan 0.000 0.482 41 S N -1.616 113.967 115.700 -0.194 0.000 2.599 41 S HA 0.829 5.299 4.470 -0.000 0.000 0.294 41 S C -1.059 173.483 174.600 -0.096 0.000 1.094 41 S CA -0.822 57.387 58.200 0.015 0.000 0.931 41 S CB 2.009 65.413 63.200 0.342 0.000 1.093 41 S HN 1.027 nan 8.310 nan 0.000 0.488 42 V N 2.229 122.141 119.914 -0.002 0.000 2.540 42 V HA 0.398 4.518 4.120 -0.000 0.000 0.302 42 V C -0.202 175.974 176.094 0.136 0.000 1.035 42 V CA -0.804 61.494 62.300 -0.003 0.000 0.873 42 V CB 1.652 33.463 31.823 -0.019 0.000 0.992 42 V HN 0.976 nan 8.190 nan 0.000 0.428 43 M N 3.846 123.523 119.600 0.128 0.000 2.455 43 M HA 0.149 4.628 4.480 -0.000 0.000 0.331 43 M C 1.118 177.477 176.300 0.099 0.000 1.481 43 M CA -0.069 55.302 55.300 0.119 0.000 1.362 43 M CB 0.562 33.220 32.600 0.096 0.000 1.564 43 M HN 0.500 nan 8.290 nan 0.000 0.458 44 V N 4.207 124.176 119.914 0.090 0.000 2.392 44 V HA -0.173 3.947 4.120 -0.000 0.000 0.249 44 V C -0.583 175.561 176.094 0.083 0.000 1.059 44 V CA 1.795 64.145 62.300 0.082 0.000 1.051 44 V CB -1.519 30.331 31.823 0.045 0.000 0.658 44 V HN 0.726 nan 8.190 nan 0.000 0.455 45 P HA 0.092 nan 4.420 nan 0.000 0.245 45 P C 0.723 178.098 177.300 0.124 0.000 1.212 45 P CA 0.537 63.719 63.100 0.137 0.000 0.774 45 P CB -0.270 31.584 31.700 0.255 0.000 0.999 46 G N 0.245 109.113 108.800 0.113 0.000 2.483 46 G HA2 0.264 4.224 3.960 -0.000 0.000 0.248 46 G HA3 0.264 4.224 3.960 -0.000 0.000 0.248 46 G C 1.158 176.104 174.900 0.075 0.000 1.248 46 G CA 0.113 45.287 45.100 0.124 0.000 0.838 46 G HN 0.132 nan 8.290 nan 0.000 0.566 47 A N 1.096 123.939 122.820 0.037 0.000 2.067 47 A HA 0.014 4.334 4.320 -0.000 0.000 0.219 47 A C 1.397 178.742 177.584 -0.397 0.000 1.158 47 A CA 0.652 52.561 52.037 -0.214 0.000 0.661 47 A CB -0.225 18.576 19.000 -0.330 0.000 0.801 47 A HN 0.749 nan 8.150 nan 0.000 0.452 48 W N -1.152 120.170 121.300 0.036 0.000 3.067 48 W HA 0.530 5.189 4.660 -0.000 0.000 0.417 48 W C 1.839 178.366 176.519 0.013 0.000 1.029 48 W CA -0.005 57.357 57.345 0.028 0.000 1.992 48 W CB 0.125 29.600 29.460 0.025 0.000 1.122 48 W HN 0.321 nan 8.180 nan 0.000 0.681 49 A N 0.282 123.190 122.820 0.147 0.000 1.969 49 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 49 A C 2.136 179.801 177.584 0.134 0.000 1.169 49 A CA 2.163 54.277 52.037 0.128 0.000 0.635 49 A CB -0.776 18.291 19.000 0.111 0.000 0.810 49 A HN 0.217 nan 8.150 nan 0.000 0.445 50 S N -0.511 115.249 115.700 0.101 0.000 2.453 50 S HA 0.081 4.551 4.470 -0.000 0.000 0.231 50 S C 1.604 176.276 174.600 0.120 0.000 1.005 50 S CA 0.712 58.974 58.200 0.102 0.000 0.949 50 S CB -0.674 62.556 63.200 0.050 0.000 0.774 50 S HN 0.669 nan 8.310 nan 0.000 0.510 51 G N 1.629 110.526 108.800 0.163 0.000 3.295 51 G HA2 0.417 4.377 3.960 -0.000 0.000 0.231 51 G HA3 0.417 4.377 3.960 -0.000 0.000 0.231 51 G C -0.065 174.894 174.900 0.099 0.000 1.277 51 G CA -0.129 45.079 45.100 0.179 0.000 1.013 51 G HN 0.447 nan 8.290 nan 0.000 0.509 52 V N -1.318 118.625 119.914 0.049 0.000 2.709 52 V HA 0.700 4.820 4.120 -0.000 0.000 0.308 52 V C -0.778 175.289 176.094 -0.045 0.000 1.062 52 V CA -1.350 60.928 62.300 -0.037 0.000 0.901 52 V CB 2.090 33.789 31.823 -0.207 0.000 1.003 52 V HN 0.057 nan 8.190 nan 0.000 0.425 53 K N 1.730 122.134 120.400 0.006 0.000 2.482 53 K HA 0.880 5.200 4.320 -0.000 0.000 0.251 53 K C -0.211 176.444 176.600 0.092 0.000 0.936 53 K CA -0.081 56.223 56.287 0.028 0.000 0.791 53 K CB 2.372 34.905 32.500 0.056 0.000 1.213 53 K HN 1.262 nan 8.250 nan 0.000 0.428 54 G N 0.928 109.762 108.800 0.057 0.000 2.616 54 G HA2 0.166 4.125 3.960 -0.000 0.000 0.294 54 G HA3 0.166 4.125 3.960 -0.000 0.000 0.294 54 G C -0.188 174.765 174.900 0.089 0.000 1.489 54 G CA -0.816 44.358 45.100 0.125 0.000 0.836 54 G HN 0.472 nan 8.290 nan 0.000 0.527 55 E N 0.061 120.320 120.200 0.099 0.000 2.208 55 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 55 E C -0.083 176.597 176.600 0.133 0.000 0.988 55 E CA 1.106 57.566 56.400 0.099 0.000 0.828 55 E CB 0.528 30.274 29.700 0.076 0.000 0.763 55 E HN 0.343 nan 8.360 nan 0.000 0.478 56 D N 0.306 120.798 120.400 0.153 0.000 2.613 56 D HA 0.256 4.896 4.640 -0.000 0.000 0.312 56 D C -1.574 174.885 176.300 0.265 0.000 1.202 56 D CA -0.476 53.657 54.000 0.222 0.000 0.825 56 D CB 0.039 40.963 40.800 0.206 0.000 1.113 56 D HN -0.120 nan 8.370 nan 0.000 0.502 57 L N 1.400 122.725 121.223 0.170 0.000 2.307 57 L HA 0.810 5.150 4.340 -0.000 0.000 0.284 57 L C 0.913 177.819 176.870 0.060 0.000 1.023 57 L CA -0.421 54.412 54.840 -0.013 0.000 0.810 57 L CB 1.674 43.438 42.059 -0.492 0.000 1.231 57 L HN 0.268 nan 8.230 nan 0.000 0.423 58 G N 1.851 110.520 108.800 -0.219 0.000 2.667 58 G HA2 0.548 4.508 3.960 -0.000 0.000 0.310 58 G HA3 0.548 4.508 3.960 -0.000 0.000 0.310 58 G C -1.270 173.514 174.900 -0.192 0.000 1.259 58 G CA -0.500 44.098 45.100 -0.836 0.000 1.019 58 G HN 0.463 nan 8.290 nan 0.000 0.496 59 V N -0.042 119.773 119.914 -0.165 0.000 2.350 59 V HA 0.472 4.592 4.120 -0.000 0.000 0.276 59 V C -0.668 175.469 176.094 0.071 0.000 1.028 59 V CA -0.832 61.476 62.300 0.013 0.000 0.860 59 V CB 0.522 32.326 31.823 -0.033 0.000 0.990 59 V HN 0.749 nan 8.190 nan 0.000 0.453 60 H N 6.777 125.864 119.070 0.028 0.000 2.969 60 H HA 0.448 5.003 4.556 -0.000 0.000 0.269 60 H C -0.191 175.153 175.328 0.027 0.000 1.223 60 H CA -0.232 55.855 56.048 0.066 0.000 1.400 60 H CB 0.166 29.982 29.762 0.091 0.000 1.500 60 H HN 0.755 nan 8.280 nan 0.000 0.486 61 L N 5.072 126.213 121.223 -0.137 0.000 2.416 61 L HA 0.170 4.510 4.340 -0.000 0.000 0.272 61 L C 0.088 176.795 176.870 -0.272 0.000 1.161 61 L CA -0.412 54.335 54.840 -0.155 0.000 0.845 61 L CB 0.744 42.749 42.059 -0.090 0.000 1.119 61 L HN 0.409 nan 8.230 nan 0.000 0.464 62 V N 5.206 124.953 119.914 -0.279 0.000 2.588 62 V HA 0.472 4.592 4.120 -0.000 0.000 0.304 62 V C -0.254 175.397 176.094 -0.738 0.000 1.042 62 V CA -0.320 61.722 62.300 -0.429 0.000 0.877 62 V CB 1.899 33.476 31.823 -0.410 0.000 0.996 62 V HN 0.777 nan 8.190 nan 0.000 0.425 63 L N 4.893 125.713 121.223 -0.672 0.000 3.360 63 L HA 0.375 4.715 4.340 -0.000 0.000 0.303 63 L C 0.592 177.196 176.870 -0.443 0.000 1.218 63 L CA 0.580 55.028 54.840 -0.654 0.000 1.059 63 L CB 1.003 42.933 42.059 -0.216 0.000 1.468 63 L HN 0.930 nan 8.230 nan 0.000 0.614 64 T N -4.057 110.255 114.554 -0.404 0.000 2.907 64 T HA 0.602 4.952 4.350 -0.000 0.000 0.290 64 T C -0.263 174.394 174.700 -0.072 0.000 1.066 64 T CA -0.845 61.161 62.100 -0.155 0.000 1.012 64 T CB 2.323 71.076 68.868 -0.192 0.000 1.184 64 T HN -0.169 nan 8.240 nan 0.000 0.522 65 S N -0.049 115.652 115.700 0.001 0.000 2.461 65 S HA 0.304 4.774 4.470 -0.000 0.000 0.216 65 S C 0.187 174.702 174.600 -0.141 0.000 1.201 65 S CA -0.627 57.571 58.200 -0.003 0.000 1.171 65 S CB 0.480 63.772 63.200 0.153 0.000 1.169 65 S HN 0.741 nan 8.310 nan 0.000 0.456 66 E N 2.516 122.477 120.200 -0.398 0.000 2.152 66 E HA 0.047 4.397 4.350 -0.000 0.000 0.192 66 E C 0.264 176.605 176.600 -0.431 0.000 0.983 66 E CA 0.730 56.793 56.400 -0.561 0.000 0.818 66 E CB 0.144 29.235 29.700 -1.015 0.000 0.758 66 E HN 0.629 nan 8.360 nan 0.000 0.467 67 W N 1.419 122.731 121.300 0.021 0.000 2.303 67 W HA 0.150 4.810 4.660 -0.000 0.000 0.334 67 W C -1.433 175.068 176.519 -0.031 0.000 1.197 67 W CA -2.383 54.968 57.345 0.011 0.000 1.262 67 W CB -0.151 29.329 29.460 0.033 0.000 1.153 67 W HN -0.013 nan 8.180 nan 0.000 0.596 68 P HA -0.090 nan 4.420 nan 0.000 0.216 68 P C -0.007 177.325 177.300 0.054 0.000 1.150 68 P CA 1.723 64.877 63.100 0.091 0.000 0.837 68 P CB 0.600 32.360 31.700 0.100 0.000 0.786 69 A N -1.168 121.718 122.820 0.110 0.000 2.594 69 A HA 0.587 4.907 4.320 -0.000 0.000 0.296 69 A C -2.968 174.683 177.584 0.112 0.000 1.061 69 A CA -1.270 50.809 52.037 0.069 0.000 0.689 69 A CB 0.457 19.485 19.000 0.045 0.000 1.280 69 A HN -0.150 nan 8.150 nan 0.000 0.406 70 P HA 0.405 nan 4.420 nan 0.000 0.269 70 P C -0.815 176.543 177.300 0.096 0.000 1.209 70 P CA 0.085 63.245 63.100 0.100 0.000 0.776 70 P CB 0.522 32.295 31.700 0.122 0.000 0.876 71 R N 1.449 121.941 120.500 -0.013 0.000 2.803 71 R HA 0.656 4.996 4.340 -0.000 0.000 0.276 71 R C -0.109 176.258 176.300 0.112 0.000 0.978 71 R CA -0.982 55.037 56.100 -0.135 0.000 0.939 71 R CB 1.872 31.670 30.300 -0.837 0.000 1.179 71 R HN 0.461 nan 8.270 nan 0.000 0.472 72 M N 1.314 121.063 119.600 0.249 0.000 2.508 72 M HA 0.459 4.939 4.480 -0.000 0.000 0.327 72 M C -0.404 176.182 176.300 0.477 0.000 1.160 72 M CA -0.349 55.180 55.300 0.381 0.000 0.980 72 M CB 2.019 34.844 32.600 0.375 0.000 1.693 72 M HN 0.279 nan 8.290 nan 0.000 0.452 73 R N 1.937 122.576 120.500 0.232 0.000 2.778 73 R HA 0.596 4.936 4.340 -0.000 0.000 0.277 73 R C -2.624 173.453 176.300 -0.371 0.000 0.977 73 R CA -1.863 54.143 56.100 -0.156 0.000 0.950 73 R CB 1.406 31.622 30.300 -0.140 0.000 1.165 73 R HN 0.305 nan 8.270 nan 0.000 0.474 74 P HA 0.032 nan 4.420 nan 0.000 0.271 74 P C 0.192 177.411 177.300 -0.135 0.000 1.218 74 P CA -0.276 62.527 63.100 -0.495 0.000 0.780 74 P CB 0.615 32.014 31.700 -0.502 0.000 0.901 75 L N 0.888 122.119 121.223 0.012 0.000 2.109 75 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 75 L C 1.526 178.384 176.870 -0.020 0.000 1.086 75 L CA 1.833 56.676 54.840 0.005 0.000 0.760 75 L CB -1.226 40.855 42.059 0.036 0.000 0.910 75 L HN 0.484 nan 8.230 nan 0.000 0.437 76 T N -3.131 111.415 114.554 -0.013 0.000 2.897 76 T HA 0.245 4.595 4.350 -0.000 0.000 0.278 76 T C 0.676 175.348 174.700 -0.045 0.000 0.981 76 T CA -0.467 61.623 62.100 -0.018 0.000 0.973 76 T CB 1.147 70.018 68.868 0.005 0.000 1.092 76 T HN 0.377 nan 8.240 nan 0.000 0.543 77 E N -0.282 119.895 120.200 -0.039 0.000 2.451 77 E HA 0.266 4.616 4.350 -0.000 0.000 0.194 77 E C 0.879 177.453 176.600 -0.043 0.000 1.027 77 E CA -0.849 55.519 56.400 -0.053 0.000 0.914 77 E CB -0.426 29.242 29.700 -0.052 0.000 1.054 77 E HN 0.764 nan 8.360 nan 0.000 0.461 78 G N 1.596 110.380 108.800 -0.027 0.000 2.202 78 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.251 78 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.251 78 G C 0.235 175.123 174.900 -0.021 0.000 1.219 78 G CA -0.256 44.837 45.100 -0.013 0.000 0.943 78 G HN 0.276 nan 8.290 nan 0.000 0.465 79 E N 1.114 121.305 120.200 -0.015 0.000 2.358 79 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 79 E C 2.503 179.102 176.600 -0.003 0.000 1.010 79 E CA 0.942 57.331 56.400 -0.018 0.000 0.856 79 E CB 0.200 29.891 29.700 -0.015 0.000 0.795 79 E HN 0.664 nan 8.360 nan 0.000 0.504 80 S N 0.034 115.742 115.700 0.013 0.000 2.561 80 S HA 0.011 4.481 4.470 -0.000 0.000 0.225 80 S C 1.731 176.358 174.600 0.044 0.000 0.977 80 S CA 0.284 58.502 58.200 0.031 0.000 0.926 80 S CB -0.084 63.139 63.200 0.040 0.000 0.769 80 S HN 0.193 nan 8.310 nan 0.000 0.533 81 L N 0.816 122.059 121.223 0.033 0.000 2.477 81 L HA 0.266 4.606 4.340 -0.000 0.000 0.220 81 L C 1.476 178.359 176.870 0.021 0.000 1.106 81 L CA 0.026 54.903 54.840 0.062 0.000 0.851 81 L CB -0.165 41.928 42.059 0.057 0.000 0.994 81 L HN 0.447 nan 8.230 nan 0.000 0.462 82 R N -1.048 119.434 120.500 -0.029 0.000 2.960 82 R HA 0.591 4.931 4.340 -0.000 0.000 0.249 82 R C -1.292 175.004 176.300 -0.007 0.000 1.192 82 R CA -0.786 55.278 56.100 -0.061 0.000 1.035 82 R CB 1.899 32.121 30.300 -0.130 0.000 1.234 82 R HN -0.229 nan 8.270 nan 0.000 0.493 83 D N -0.085 120.317 120.400 0.005 0.000 2.530 83 D HA 0.050 4.690 4.640 -0.000 0.000 0.193 83 D C -0.964 175.366 176.300 0.050 0.000 1.243 83 D CA -0.230 53.788 54.000 0.030 0.000 0.803 83 D CB 1.985 42.814 40.800 0.048 0.000 1.955 83 D HN 0.648 nan 8.370 nan 0.000 0.529 84 E N 0.422 120.644 120.200 0.037 0.000 2.474 84 E HA 0.178 4.527 4.350 -0.000 0.000 0.195 84 E C 1.530 178.124 176.600 -0.009 0.000 1.039 84 E CA 0.048 56.452 56.400 0.006 0.000 0.881 84 E CB 0.346 30.052 29.700 0.009 0.000 0.970 84 E HN 0.418 nan 8.360 nan 0.000 0.486 85 A N 0.737 123.567 122.820 0.016 0.000 2.168 85 A HA 0.341 4.661 4.320 -0.000 0.000 0.215 85 A C 1.854 179.311 177.584 -0.211 0.000 1.152 85 A CA 0.899 52.918 52.037 -0.030 0.000 0.716 85 A CB -0.549 18.529 19.000 0.129 0.000 0.794 85 A HN 0.351 nan 8.150 nan 0.000 0.465 86 G N -3.062 105.631 108.800 -0.179 0.000 2.157 86 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.239 86 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.239 86 G C -0.038 174.648 174.900 -0.356 0.000 0.982 86 G CA 0.226 45.164 45.100 -0.269 0.000 0.650 86 G HN 0.373 nan 8.290 nan 0.000 0.527 87 Y N -0.443 119.798 120.300 -0.098 0.000 2.334 87 Y HA 0.707 5.257 4.550 -0.000 0.000 0.325 87 Y C 1.223 177.045 175.900 -0.131 0.000 1.308 87 Y CA -1.326 56.711 58.100 -0.105 0.000 1.389 87 Y CB 0.232 38.692 38.460 0.000 0.000 1.328 87 Y HN 0.055 nan 8.280 nan 0.000 0.532 88 F N 2.056 122.125 119.950 0.197 0.000 2.586 88 F HA 0.126 4.653 4.527 -0.000 0.000 0.344 88 F C -1.709 174.122 175.800 0.052 0.000 1.188 88 F CA -1.515 56.534 58.000 0.081 0.000 1.359 88 F CB -0.522 38.506 39.000 0.047 0.000 1.129 88 F HN 0.252 nan 8.300 nan 0.000 0.609 89 P HA 0.022 nan 4.420 nan 0.000 0.269 89 P C -0.102 177.211 177.300 0.022 0.000 1.215 89 P CA 0.038 63.185 63.100 0.079 0.000 0.780 89 P CB 0.415 32.127 31.700 0.020 0.000 0.898 90 E N -0.088 120.096 120.200 -0.026 0.000 2.385 90 E HA 0.054 4.404 4.350 -0.000 0.000 0.194 90 E C 0.145 176.656 176.600 -0.150 0.000 1.013 90 E CA 0.025 56.374 56.400 -0.085 0.000 0.866 90 E CB 0.009 29.670 29.700 -0.066 0.000 0.832 90 E HN 0.392 nan 8.360 nan 0.000 0.500 91 S N -0.561 115.048 115.700 -0.152 0.000 2.599 91 S HA 0.367 4.837 4.470 -0.000 0.000 0.287 91 S C 0.636 175.047 174.600 -0.315 0.000 1.105 91 S CA -0.922 57.150 58.200 -0.214 0.000 0.899 91 S CB 1.356 64.463 63.200 -0.156 0.000 1.100 91 S HN 0.083 nan 8.310 nan 0.000 0.482 92 L N 0.956 121.890 121.223 -0.482 0.000 2.043 92 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 92 L C 2.886 179.338 176.870 -0.696 0.000 1.075 92 L CA 2.163 56.444 54.840 -0.932 0.000 0.752 92 L CB -0.586 40.652 42.059 -1.368 0.000 0.891 92 L HN 0.983 nan 8.230 nan 0.000 0.432 93 E N 0.519 120.543 120.200 -0.294 0.000 2.038 93 E HA -0.290 4.060 4.350 -0.000 0.000 0.195 93 E C 2.219 178.818 176.600 -0.002 0.000 1.000 93 E CA 1.426 57.813 56.400 -0.021 0.000 0.803 93 E CB -0.104 29.599 29.700 0.005 0.000 0.750 93 E HN 0.447 nan 8.360 nan 0.000 0.448 94 A N 0.791 123.575 122.820 -0.060 0.000 2.024 94 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 94 A C 2.104 179.680 177.584 -0.012 0.000 1.164 94 A CA 1.475 53.498 52.037 -0.023 0.000 0.643 94 A CB -0.577 18.404 19.000 -0.033 0.000 0.806 94 A HN 0.430 nan 8.150 nan 0.000 0.451 95 L N -1.760 119.409 121.223 -0.090 0.000 2.034 95 L HA 0.006 4.346 4.340 -0.000 0.000 0.203 95 L C 2.220 179.142 176.870 0.088 0.000 1.074 95 L CA 1.568 56.371 54.840 -0.060 0.000 0.748 95 L CB -0.712 41.210 42.059 -0.229 0.000 0.905 95 L HN 0.489 nan 8.230 nan 0.000 0.439 96 W N 1.392 122.717 121.300 0.043 0.000 2.325 96 W HA -0.204 4.456 4.660 -0.000 0.000 0.299 96 W C 2.761 179.318 176.519 0.064 0.000 1.215 96 W CA 1.838 59.219 57.345 0.061 0.000 1.244 96 W CB -0.949 28.584 29.460 0.123 0.000 1.140 96 W HN 0.407 nan 8.180 nan 0.000 0.523 97 R N 1.823 122.488 120.500 0.274 0.000 2.357 97 R HA -0.109 4.231 4.340 -0.000 0.000 0.202 97 R C 1.446 177.821 176.300 0.124 0.000 1.047 97 R CA 1.910 58.115 56.100 0.175 0.000 1.034 97 R CB -0.313 30.064 30.300 0.128 0.000 0.875 97 R HN 0.314 nan 8.270 nan 0.000 0.473 98 K N -2.106 118.368 120.400 0.124 0.000 2.600 98 K HA 0.306 4.626 4.320 -0.000 0.000 0.210 98 K C -0.167 176.484 176.600 0.084 0.000 1.650 98 K CA 0.096 56.436 56.287 0.087 0.000 1.024 98 K CB 0.193 32.732 32.500 0.065 0.000 1.370 98 K HN 0.073 nan 8.250 nan 0.000 0.619 99 A N 2.326 125.210 122.820 0.107 0.000 2.511 99 A HA 0.288 4.608 4.320 -0.000 0.000 0.242 99 A C -0.535 177.098 177.584 0.081 0.000 1.069 99 A CA -0.080 52.016 52.037 0.098 0.000 0.763 99 A CB 0.066 19.140 19.000 0.124 0.000 1.001 99 A HN 0.368 nan 8.150 nan 0.000 0.498 100 R N 2.162 122.700 120.500 0.063 0.000 2.346 100 R HA 0.440 4.780 4.340 -0.000 0.000 0.311 100 R C 1.255 177.582 176.300 0.046 0.000 0.983 100 R CA 0.144 56.272 56.100 0.047 0.000 0.880 100 R CB 1.430 31.752 30.300 0.037 0.000 1.100 100 R HN 0.840 nan 8.270 nan 0.000 0.453 101 A N 3.188 126.029 122.820 0.035 0.000 1.948 101 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 101 A C 1.428 179.033 177.584 0.035 0.000 1.177 101 A CA 1.719 53.776 52.037 0.032 0.000 0.636 101 A CB -0.219 18.792 19.000 0.017 0.000 0.815 101 A HN 0.808 nan 8.150 nan 0.000 0.449 102 E N 0.348 120.567 120.200 0.031 0.000 2.107 102 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 102 E C 1.830 178.451 176.600 0.036 0.000 0.982 102 E CA 1.283 57.701 56.400 0.031 0.000 0.809 102 E CB -0.305 29.409 29.700 0.024 0.000 0.756 102 E HN 0.764 nan 8.360 nan 0.000 0.459 103 E N 0.710 120.933 120.200 0.038 0.000 2.072 103 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 103 E C 2.181 178.815 176.600 0.057 0.000 0.985 103 E CA 1.152 57.577 56.400 0.042 0.000 0.801 103 E CB -0.115 29.608 29.700 0.039 0.000 0.750 103 E HN 0.065 nan 8.360 nan 0.000 0.452 104 V N 1.797 121.749 119.914 0.064 0.000 2.324 104 V HA -0.301 3.819 4.120 -0.000 0.000 0.250 104 V C 2.382 178.515 176.094 0.065 0.000 1.060 104 V CA 2.125 64.469 62.300 0.074 0.000 1.042 104 V CB -0.482 31.382 31.823 0.068 0.000 0.650 104 V HN 0.299 nan 8.190 nan 0.000 0.450 105 E N -0.087 120.147 120.200 0.057 0.000 2.051 105 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 105 E C 2.522 179.156 176.600 0.057 0.000 0.991 105 E CA 1.200 57.635 56.400 0.058 0.000 0.799 105 E CB -0.053 29.680 29.700 0.054 0.000 0.748 105 E HN 0.518 nan 8.360 nan 0.000 0.449 106 R N 0.407 120.937 120.500 0.050 0.000 2.112 106 R HA -0.230 4.110 4.340 -0.000 0.000 0.242 106 R C 2.452 178.779 176.300 0.046 0.000 1.137 106 R CA 1.787 57.914 56.100 0.044 0.000 0.944 106 R CB -0.504 29.817 30.300 0.034 0.000 0.857 106 R HN 0.173 nan 8.270 nan 0.000 0.435 107 E N 1.290 121.524 120.200 0.057 0.000 2.049 107 E HA -0.167 4.183 4.350 -0.000 0.000 0.198 107 E C 1.984 178.618 176.600 0.057 0.000 1.007 107 E CA 1.434 57.879 56.400 0.075 0.000 0.809 107 E CB -0.299 29.477 29.700 0.127 0.000 0.749 107 E HN 0.287 nan 8.360 nan 0.000 0.450 108 L N -0.042 121.209 121.223 0.046 0.000 2.131 108 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 108 L C 2.587 179.440 176.870 -0.028 0.000 1.092 108 L CA 1.342 56.188 54.840 0.010 0.000 0.759 108 L CB -0.462 41.610 42.059 0.022 0.000 0.903 108 L HN 0.114 nan 8.230 nan 0.000 0.435 109 K N 0.345 120.750 120.400 0.009 0.000 2.026 109 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 109 K C 2.306 178.887 176.600 -0.031 0.000 1.048 109 K CA 1.381 57.675 56.287 0.011 0.000 0.929 109 K CB -0.237 32.320 32.500 0.094 0.000 0.713 109 K HN 0.276 nan 8.250 nan 0.000 0.439 110 A N 1.415 124.233 122.820 -0.004 0.000 1.859 110 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 110 A C 2.074 179.631 177.584 -0.045 0.000 1.198 110 A CA 1.759 53.789 52.037 -0.012 0.000 0.629 110 A CB -0.726 18.281 19.000 0.011 0.000 0.830 110 A HN 0.350 nan 8.150 nan 0.000 0.446 111 Q N -0.852 118.925 119.800 -0.038 0.000 2.096 111 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 111 Q C 2.056 177.979 176.000 -0.129 0.000 0.982 111 Q CA 1.678 57.450 55.803 -0.052 0.000 0.850 111 Q CB -0.317 28.406 28.738 -0.025 0.000 0.901 111 Q HN 0.774 nan 8.270 nan 0.000 0.422 112 I N 0.211 120.655 120.570 -0.210 0.000 2.286 112 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 112 I C 2.279 178.199 176.117 -0.329 0.000 1.104 112 I CA 1.048 62.135 61.300 -0.354 0.000 1.397 112 I CB -0.122 37.482 38.000 -0.659 0.000 1.072 112 I HN 0.222 nan 8.210 nan 0.000 0.417 113 Q N 0.597 120.258 119.800 -0.232 0.000 2.084 113 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 113 Q C 2.488 178.404 176.000 -0.140 0.000 0.978 113 Q CA 1.788 57.509 55.803 -0.136 0.000 0.844 113 Q CB -0.308 28.403 28.738 -0.044 0.000 0.898 113 Q HN 0.576 nan 8.270 nan 0.000 0.426 114 A N 1.171 123.916 122.820 -0.124 0.000 1.908 114 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 114 A C 2.318 179.787 177.584 -0.192 0.000 1.181 114 A CA 1.688 53.656 52.037 -0.114 0.000 0.627 114 A CB -0.948 18.011 19.000 -0.069 0.000 0.818 114 A HN 0.418 nan 8.150 nan 0.000 0.445 115 A N -0.039 122.624 122.820 -0.262 0.000 1.892 115 A HA 0.053 4.373 4.320 -0.000 0.000 0.218 115 A C 2.533 179.693 177.584 -0.706 0.000 1.188 115 A CA 2.479 54.211 52.037 -0.508 0.000 0.631 115 A CB -1.154 17.566 19.000 -0.467 0.000 0.822 115 A HN 1.198 nan 8.150 nan 0.000 0.447 116 A N -0.796 121.756 122.820 -0.448 0.000 1.940 116 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 116 A C 1.982 179.406 177.584 -0.267 0.000 1.176 116 A CA 2.222 54.051 52.037 -0.347 0.000 0.631 116 A CB -0.375 18.511 19.000 -0.190 0.000 0.814 116 A HN 0.374 nan 8.150 nan 0.000 0.446 117 K N -0.582 119.692 120.400 -0.210 0.000 2.360 117 K HA 0.074 4.394 4.320 -0.000 0.000 0.201 117 K C 1.280 177.814 176.600 -0.110 0.000 1.046 117 K CA 0.895 57.106 56.287 -0.126 0.000 0.945 117 K CB -0.227 32.220 32.500 -0.088 0.000 0.750 117 K HN 0.580 nan 8.250 nan 0.000 0.464 118 L N -1.316 119.792 121.223 -0.193 0.000 2.672 118 L HA 0.310 4.650 4.340 -0.000 0.000 0.236 118 L C -0.327 176.626 176.870 0.138 0.000 1.092 118 L CA -0.435 54.392 54.840 -0.022 0.000 0.887 118 L CB 0.257 42.363 42.059 0.078 0.000 1.168 118 L HN 0.021 nan 8.230 nan 0.000 0.502 119 F N -4.399 115.547 119.950 -0.007 0.000 2.944 119 F HA 0.367 4.894 4.527 -0.000 0.000 0.324 119 F C -0.853 174.946 175.800 -0.003 0.000 1.151 119 F CA -1.214 56.786 58.000 0.001 0.000 0.883 119 F CB 0.530 39.531 39.000 0.000 0.000 1.341 119 F HN -0.442 nan 8.300 nan 0.000 0.456 120 S N 2.675 118.519 115.700 0.240 0.000 2.409 120 S HA 0.526 4.996 4.470 -0.000 0.000 0.308 120 S C -2.616 172.140 174.600 0.260 0.000 1.080 120 S CA -0.939 57.346 58.200 0.141 0.000 1.081 120 S CB 0.140 63.415 63.200 0.124 0.000 1.009 120 S HN 0.333 nan 8.310 nan 0.000 0.502 121 P HA 0.231 nan 4.420 nan 0.000 0.280 121 P C 0.738 178.109 177.300 0.119 0.000 1.244 121 P CA -0.437 62.773 63.100 0.182 0.000 0.784 121 P CB 0.778 32.456 31.700 -0.035 0.000 0.913 122 T N -2.019 112.644 114.554 0.181 0.000 2.990 122 T HA 0.100 4.450 4.350 -0.000 0.000 0.250 122 T C 0.685 175.510 174.700 0.208 0.000 1.041 122 T CA 0.396 62.640 62.100 0.241 0.000 1.010 122 T CB -0.373 68.752 68.868 0.429 0.000 1.003 122 T HN 0.633 nan 8.240 nan 0.000 0.499 123 H N -0.871 118.187 119.070 -0.021 0.000 2.950 123 H HA 0.759 5.315 4.556 -0.000 0.000 0.272 123 H C -2.262 172.942 175.328 -0.207 0.000 1.495 123 H CA -1.342 54.559 56.048 -0.244 0.000 1.183 123 H CB 0.999 30.391 29.762 -0.617 0.000 1.867 123 H HN 0.099 nan 8.280 nan 0.000 0.597 124 L N 1.837 122.937 121.223 -0.205 0.000 2.493 124 L HA 0.377 4.717 4.340 -0.000 0.000 0.265 124 L C -1.564 175.342 176.870 0.061 0.000 0.954 124 L CA -0.055 54.714 54.840 -0.119 0.000 0.844 124 L CB 1.877 43.810 42.059 -0.209 0.000 1.302 124 L HN 1.018 nan 8.230 nan 0.000 0.405 125 D N 2.633 123.145 120.400 0.186 0.000 2.752 125 D HA 0.829 5.469 4.640 -0.000 0.000 0.313 125 D C -1.357 174.979 176.300 0.059 0.000 1.225 125 D CA -0.634 53.498 54.000 0.220 0.000 0.976 125 D CB 1.661 42.602 40.800 0.236 0.000 1.443 125 D HN 0.588 nan 8.370 nan 0.000 0.515 126 A N -0.228 122.539 122.820 -0.088 0.000 2.335 126 A HA 0.524 4.844 4.320 -0.000 0.000 0.304 126 A C -1.160 176.262 177.584 -0.270 0.000 1.118 126 A CA -0.741 51.136 52.037 -0.266 0.000 0.757 126 A CB 0.507 19.290 19.000 -0.361 0.000 1.188 126 A HN 0.682 nan 8.150 nan 0.000 0.460 127 H N 2.751 121.412 119.070 -0.682 0.000 3.034 127 H HA 0.144 4.700 4.556 -0.000 0.000 0.324 127 H C 1.324 176.535 175.328 -0.195 0.000 1.015 127 H CA 1.915 57.696 56.048 -0.445 0.000 1.429 127 H CB 0.312 29.812 29.762 -0.437 0.000 1.429 127 H HN 0.846 nan 8.280 nan 0.000 0.585 128 Q N 2.222 121.667 119.800 -0.591 0.000 2.407 128 Q HA -0.251 4.089 4.340 -0.000 0.000 0.277 128 Q C 0.814 176.689 176.000 -0.209 0.000 1.161 128 Q CA 0.871 56.421 55.803 -0.421 0.000 0.924 128 Q CB -2.440 25.958 28.738 -0.567 0.000 1.318 128 Q HN 1.172 nan 8.270 nan 0.000 0.513 129 G N -0.296 108.421 108.800 -0.138 0.000 2.422 129 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.301 129 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.301 129 G C 0.949 175.838 174.900 -0.018 0.000 0.981 129 G CA 0.666 45.709 45.100 -0.095 0.000 0.994 129 G HN 1.353 nan 8.290 nan 0.000 0.514 130 A N -0.647 122.111 122.820 -0.103 0.000 2.076 130 A HA 0.115 4.435 4.320 -0.000 0.000 0.220 130 A C 2.453 180.130 177.584 0.156 0.000 1.160 130 A CA 2.210 54.224 52.037 -0.038 0.000 0.653 130 A CB -0.248 18.642 19.000 -0.184 0.000 0.801 130 A HN 1.780 nan 8.150 nan 0.000 0.455 131 V N -2.979 116.911 119.914 -0.041 0.000 3.570 131 V HA 0.114 4.234 4.120 -0.000 0.000 0.293 131 V C 1.266 177.305 176.094 -0.092 0.000 1.237 131 V CA 0.594 62.837 62.300 -0.095 0.000 1.226 131 V CB -0.743 30.873 31.823 -0.345 0.000 1.028 131 V HN 0.204 nan 8.190 nan 0.000 0.430 132 L N 0.146 121.385 121.223 0.027 0.000 2.492 132 L HA 0.322 4.662 4.340 -0.000 0.000 0.223 132 L C 1.621 178.153 176.870 -0.564 0.000 1.132 132 L CA 0.570 55.329 54.840 -0.136 0.000 0.850 132 L CB -0.885 41.198 42.059 0.041 0.000 0.966 132 L HN 0.400 nan 8.230 nan 0.000 0.454 133 R N 0.496 120.526 120.500 -0.784 0.000 2.421 133 R HA 0.001 4.341 4.340 -0.000 0.000 0.305 133 R C -1.397 174.505 176.300 -0.664 0.000 1.039 133 R CA -1.124 54.248 56.100 -1.213 0.000 1.003 133 R CB 0.736 30.480 30.300 -0.926 0.000 0.959 133 R HN -0.007 nan 8.270 nan 0.000 0.427 134 P HA -0.275 nan 4.420 nan 0.000 0.213 134 P C 0.564 177.746 177.300 -0.196 0.000 1.176 134 P CA 1.264 64.164 63.100 -0.334 0.000 0.919 134 P CB 0.105 31.633 31.700 -0.287 0.000 0.791 135 D N -0.920 119.370 120.400 -0.183 0.000 2.897 135 D HA -0.259 4.381 4.640 -0.000 0.000 0.560 135 D C 1.642 177.898 176.300 -0.074 0.000 0.994 135 D CA 2.037 55.966 54.000 -0.119 0.000 1.576 135 D CB -1.144 39.560 40.800 -0.161 0.000 0.580 135 D HN 0.046 nan 8.370 nan 0.000 0.491 136 L N -0.424 120.743 121.223 -0.094 0.000 2.072 136 L HA 0.003 4.343 4.340 -0.000 0.000 0.205 136 L C 2.782 179.653 176.870 0.002 0.000 1.079 136 L CA 1.021 55.844 54.840 -0.029 0.000 0.752 136 L CB -0.639 41.407 42.059 -0.021 0.000 0.906 136 L HN 0.174 nan 8.230 nan 0.000 0.436 137 A N 0.081 122.873 122.820 -0.047 0.000 1.917 137 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 137 A C 2.351 180.005 177.584 0.116 0.000 1.182 137 A CA 2.067 54.123 52.037 0.031 0.000 0.633 137 A CB -0.552 18.431 19.000 -0.028 0.000 0.819 137 A HN 0.469 nan 8.150 nan 0.000 0.448 138 E N 0.251 120.481 120.200 0.050 0.000 2.072 138 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 138 E C 2.045 178.694 176.600 0.082 0.000 0.985 138 E CA 1.632 58.068 56.400 0.060 0.000 0.801 138 E CB -0.314 29.400 29.700 0.023 0.000 0.750 138 E HN 0.326 nan 8.360 nan 0.000 0.452 139 V N 1.241 121.201 119.914 0.077 0.000 2.324 139 V HA -0.284 3.836 4.120 -0.000 0.000 0.250 139 V C 2.361 178.537 176.094 0.137 0.000 1.060 139 V CA 2.205 64.560 62.300 0.091 0.000 1.042 139 V CB -0.949 30.921 31.823 0.078 0.000 0.650 139 V HN 0.370 nan 8.190 nan 0.000 0.450 140 Y N 0.647 120.951 120.300 0.006 0.000 2.070 140 Y HA -0.233 4.317 4.550 -0.000 0.000 0.280 140 Y C 2.233 178.143 175.900 0.016 0.000 1.148 140 Y CA 1.811 59.907 58.100 -0.007 0.000 1.125 140 Y CB -0.499 37.943 38.460 -0.029 0.000 0.975 140 Y HN 0.149 nan 8.280 nan 0.000 0.492 141 L N -0.013 121.196 121.223 -0.025 0.000 2.127 141 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 141 L C 2.728 179.651 176.870 0.089 0.000 1.089 141 L CA 1.657 56.482 54.840 -0.024 0.000 0.757 141 L CB -0.516 41.624 42.059 0.135 0.000 0.899 141 L HN 0.198 nan 8.230 nan 0.000 0.434 142 R N 0.375 120.923 120.500 0.079 0.000 2.073 142 R HA -0.089 4.251 4.340 -0.000 0.000 0.229 142 R C 2.345 178.700 176.300 0.091 0.000 1.120 142 R CA 1.007 57.159 56.100 0.087 0.000 0.967 142 R CB -0.095 30.245 30.300 0.067 0.000 0.862 142 R HN 0.261 nan 8.270 nan 0.000 0.436 143 L N 0.141 121.418 121.223 0.089 0.000 2.083 143 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 143 L C 2.580 179.543 176.870 0.155 0.000 1.083 143 L CA 1.241 56.178 54.840 0.161 0.000 0.752 143 L CB -0.464 41.670 42.059 0.126 0.000 0.899 143 L HN 0.335 nan 8.230 nan 0.000 0.433 144 A N -0.253 122.560 122.820 -0.012 0.000 1.898 144 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 144 A C 2.166 179.827 177.584 0.128 0.000 1.181 144 A CA 1.802 53.787 52.037 -0.085 0.000 0.620 144 A CB -0.420 18.333 19.000 -0.412 0.000 0.819 144 A HN 0.354 nan 8.150 nan 0.000 0.442 145 E N 0.063 120.443 120.200 0.300 0.000 2.051 145 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 145 E C 2.056 178.745 176.600 0.148 0.000 0.991 145 E CA 1.488 58.113 56.400 0.375 0.000 0.799 145 E CB -0.415 29.448 29.700 0.272 0.000 0.748 145 E HN 0.497 nan 8.360 nan 0.000 0.449 146 A N -0.925 121.928 122.820 0.054 0.000 2.076 146 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 146 A C 1.199 178.592 177.584 -0.318 0.000 1.160 146 A CA 1.414 53.371 52.037 -0.134 0.000 0.653 146 A CB -0.442 18.446 19.000 -0.186 0.000 0.801 146 A HN 0.452 nan 8.150 nan 0.000 0.455 147 Y N -2.272 117.956 120.300 -0.120 0.000 2.641 147 Y HA 0.348 4.898 4.550 -0.000 0.000 0.248 147 Y C 0.417 176.117 175.900 -0.333 0.000 1.170 147 Y CA -0.466 57.528 58.100 -0.177 0.000 1.201 147 Y CB 0.414 38.781 38.460 -0.155 0.000 1.232 147 Y HN 0.273 nan 8.280 nan 0.000 0.537 148 R N 0.904 121.156 120.500 -0.413 0.000 3.264 148 R HA -0.170 4.170 4.340 -0.000 0.000 0.251 148 R C -1.428 174.201 176.300 -1.119 0.000 0.971 148 R CA 0.416 55.737 56.100 -1.297 0.000 0.658 148 R CB -2.071 27.771 30.300 -0.763 0.000 1.095 148 R HN 0.266 nan 8.270 nan 0.000 0.443 149 L N 0.274 121.114 121.223 -0.639 0.000 2.349 149 L HA 0.441 4.781 4.340 -0.000 0.000 0.278 149 L C 0.459 177.235 176.870 -0.158 0.000 0.996 149 L CA -1.144 53.525 54.840 -0.286 0.000 0.825 149 L CB 1.839 43.780 42.059 -0.198 0.000 1.243 149 L HN 0.005 nan 8.230 nan 0.000 0.412 150 V N 5.258 125.165 119.914 -0.011 0.000 2.655 150 V HA 0.344 4.464 4.120 -0.000 0.000 0.300 150 V C -2.234 173.538 176.094 -0.537 0.000 1.044 150 V CA -0.770 61.442 62.300 -0.147 0.000 1.095 150 V CB 0.936 32.781 31.823 0.036 0.000 0.952 150 V HN 0.556 nan 8.190 nan 0.000 0.485 151 P HA 0.349 nan 4.420 nan 0.000 0.287 151 P C -0.948 176.033 177.300 -0.532 0.000 1.270 151 P CA -0.896 61.779 63.100 -0.709 0.000 0.844 151 P CB 1.272 32.385 31.700 -0.979 0.000 1.068 152 L N 3.451 124.502 121.223 -0.287 0.000 2.361 152 L HA 0.326 4.666 4.340 -0.000 0.000 0.278 152 L C -1.017 175.863 176.870 0.017 0.000 1.113 152 L CA 0.148 54.882 54.840 -0.178 0.000 0.849 152 L CB -0.205 41.777 42.059 -0.129 0.000 1.155 152 L HN 0.064 nan 8.230 nan 0.000 0.452 153 V N 7.551 127.479 119.914 0.024 0.000 2.524 153 V HA 0.491 4.611 4.120 -0.000 0.000 0.297 153 V C -2.238 173.917 176.094 0.102 0.000 1.035 153 V CA -1.148 61.200 62.300 0.080 0.000 0.867 153 V CB 1.777 33.653 31.823 0.089 0.000 1.004 153 V HN 0.732 nan 8.190 nan 0.000 0.426 154 P HA 0.314 nan 4.420 nan 0.000 0.276 154 P C 0.359 177.717 177.300 0.097 0.000 1.244 154 P CA -0.151 63.011 63.100 0.103 0.000 0.801 154 P CB 2.090 33.754 31.700 -0.060 0.000 1.006 155 E N 1.164 121.438 120.200 0.123 0.000 2.021 155 E HA -0.040 4.310 4.350 -0.000 0.000 0.189 155 E C 0.558 177.208 176.600 0.082 0.000 0.980 155 E CA 0.672 57.133 56.400 0.101 0.000 0.803 155 E CB 0.016 29.779 29.700 0.106 0.000 0.766 155 E HN 0.481 nan 8.360 nan 0.000 0.449 156 S N -0.172 115.578 115.700 0.082 0.000 2.593 156 S HA 0.283 4.753 4.470 -0.000 0.000 0.297 156 S C 0.346 174.958 174.600 0.020 0.000 1.112 156 S CA -0.944 57.291 58.200 0.058 0.000 1.043 156 S CB 1.227 64.469 63.200 0.069 0.000 1.054 156 S HN 0.344 nan 8.310 nan 0.000 0.516 157 L N 0.400 121.625 121.223 0.004 0.000 3.017 157 L HA 0.584 4.924 4.340 -0.000 0.000 0.255 157 L C 0.156 177.014 176.870 -0.020 0.000 1.247 157 L CA -0.526 54.291 54.840 -0.038 0.000 1.038 157 L CB -0.747 41.288 42.059 -0.038 0.000 1.380 157 L HN 0.598 nan 8.230 nan 0.000 0.548 158 E N 1.340 121.545 120.200 0.008 0.000 2.414 158 E HA 0.328 4.678 4.350 -0.000 0.000 0.263 158 E C 1.340 177.954 176.600 0.023 0.000 1.000 158 E CA 1.408 57.821 56.400 0.022 0.000 0.914 158 E CB 0.532 30.258 29.700 0.043 0.000 0.948 158 E HN 0.547 nan 8.360 nan 0.000 0.444 159 G N 3.729 112.545 108.800 0.027 0.000 2.166 159 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 159 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 159 G C 0.540 175.453 174.900 0.022 0.000 0.986 159 G CA 0.613 45.736 45.100 0.038 0.000 0.683 159 G HN 0.512 nan 8.290 nan 0.000 0.527 160 L N 0.020 121.234 121.223 -0.015 0.000 2.653 160 L HA 0.408 4.748 4.340 -0.000 0.000 0.232 160 L C 1.904 178.784 176.870 0.018 0.000 1.169 160 L CA 0.066 54.885 54.840 -0.035 0.000 0.951 160 L CB -0.596 41.390 42.059 -0.122 0.000 1.181 160 L HN 0.656 nan 8.230 nan 0.000 0.460 161 G N 1.517 110.335 108.800 0.031 0.000 2.421 161 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.300 161 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.300 161 G C 0.263 175.207 174.900 0.074 0.000 0.974 161 G CA 0.165 45.293 45.100 0.046 0.000 1.062 161 G HN 0.215 nan 8.290 nan 0.000 0.514 162 V N 0.880 120.826 119.914 0.053 0.000 2.572 162 V HA 0.225 4.345 4.120 -0.000 0.000 0.291 162 V C -1.097 174.985 176.094 -0.020 0.000 1.039 162 V CA -1.260 61.080 62.300 0.067 0.000 1.055 162 V CB 0.947 32.800 31.823 0.051 0.000 0.969 162 V HN 0.256 nan 8.190 nan 0.000 0.482 163 P HA 0.086 nan 4.420 nan 0.000 0.260 163 P C -1.930 175.148 177.300 -0.370 0.000 1.185 163 P CA -0.874 62.008 63.100 -0.363 0.000 0.763 163 P CB 0.066 31.260 31.700 -0.843 0.000 0.776 164 P HA -0.182 nan 4.420 nan 0.000 0.217 164 P C -0.976 176.232 177.300 -0.152 0.000 1.158 164 P CA 2.352 65.365 63.100 -0.145 0.000 0.887 164 P CB -1.825 29.810 31.700 -0.109 0.000 0.792 165 P HA -0.137 nan 4.420 nan 0.000 0.223 165 P C 1.273 178.581 177.300 0.014 0.000 1.144 165 P CA 1.276 64.282 63.100 -0.157 0.000 0.783 165 P CB -0.643 30.917 31.700 -0.234 0.000 0.771 166 F N -1.565 118.312 119.950 -0.123 0.000 2.619 166 F HA -0.004 4.523 4.527 -0.000 0.000 0.293 166 F C 2.293 178.032 175.800 -0.102 0.000 1.119 166 F CA -0.655 57.258 58.000 -0.146 0.000 1.445 166 F CB -0.294 38.568 39.000 -0.229 0.000 1.119 166 F HN -0.234 nan 8.300 nan 0.000 0.573 167 L N 1.388 122.670 121.223 0.099 0.000 1.997 167 L HA -0.185 4.155 4.340 -0.000 0.000 0.216 167 L C -0.354 176.537 176.870 0.034 0.000 1.074 167 L CA 2.605 57.472 54.840 0.046 0.000 0.763 167 L CB -2.566 39.500 42.059 0.012 0.000 0.890 167 L HN 0.007 nan 8.230 nan 0.000 0.434 168 P HA -0.136 nan 4.420 nan 0.000 0.215 168 P C 1.423 178.733 177.300 0.016 0.000 1.157 168 P CA 1.153 64.261 63.100 0.013 0.000 0.863 168 P CB 0.074 31.777 31.700 0.006 0.000 0.787 169 E N -0.488 119.726 120.200 0.023 0.000 2.085 169 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 169 E C 2.054 178.657 176.600 0.005 0.000 0.994 169 E CA 1.002 57.406 56.400 0.005 0.000 0.801 169 E CB -1.028 28.662 29.700 -0.018 0.000 0.743 169 E HN 0.204 nan 8.360 nan 0.000 0.453 170 L N 0.320 121.548 121.223 0.008 0.000 2.027 170 L HA -0.169 4.171 4.340 -0.000 0.000 0.206 170 L C 2.438 179.331 176.870 0.040 0.000 1.074 170 L CA 1.155 56.002 54.840 0.011 0.000 0.745 170 L CB -0.340 41.723 42.059 0.006 0.000 0.898 170 L HN 0.094 nan 8.230 nan 0.000 0.433 171 E N 0.164 120.388 120.200 0.040 0.000 2.113 171 E HA -0.309 4.041 4.350 -0.000 0.000 0.210 171 E C 2.299 178.948 176.600 0.081 0.000 1.040 171 E CA 1.699 58.130 56.400 0.052 0.000 0.847 171 E CB -0.145 29.568 29.700 0.021 0.000 0.755 171 E HN 0.140 nan 8.360 nan 0.000 0.459 172 R N 0.148 120.682 120.500 0.057 0.000 2.082 172 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 172 R C 2.437 178.820 176.300 0.139 0.000 1.136 172 R CA 2.037 58.184 56.100 0.079 0.000 0.935 172 R CB -0.544 29.781 30.300 0.041 0.000 0.842 172 R HN 0.327 nan 8.270 nan 0.000 0.430 173 L N -0.464 120.815 121.223 0.093 0.000 2.240 173 L HA 0.046 4.386 4.340 -0.000 0.000 0.211 173 L C 2.458 179.391 176.870 0.104 0.000 1.106 173 L CA 1.127 56.022 54.840 0.091 0.000 0.793 173 L CB -0.917 41.180 42.059 0.063 0.000 0.927 173 L HN 0.090 nan 8.230 nan 0.000 0.446 174 L N -0.962 120.326 121.223 0.110 0.000 2.042 174 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 174 L C 2.697 179.643 176.870 0.125 0.000 1.076 174 L CA 1.650 56.557 54.840 0.112 0.000 0.749 174 L CB -0.421 41.699 42.059 0.101 0.000 0.893 174 L HN 0.417 nan 8.230 nan 0.000 0.432 175 Y N -0.239 120.078 120.300 0.028 0.000 2.439 175 Y HA -0.135 4.415 4.550 -0.000 0.000 0.292 175 Y C 2.202 178.110 175.900 0.014 0.000 1.130 175 Y CA 1.545 59.657 58.100 0.021 0.000 1.254 175 Y CB 0.103 38.572 38.460 0.015 0.000 1.000 175 Y HN 0.306 nan 8.280 nan 0.000 0.554 176 E N -0.579 119.644 120.200 0.039 0.000 2.340 176 E HA -0.006 4.343 4.350 -0.000 0.000 0.194 176 E C 0.543 177.092 176.600 -0.085 0.000 0.996 176 E CA 0.216 56.588 56.400 -0.045 0.000 0.869 176 E CB 0.263 30.004 29.700 0.068 0.000 0.835 176 E HN 0.116 nan 8.360 nan 0.000 0.493 177 T N 1.874 116.410 114.554 -0.029 0.000 2.928 177 T HA 0.023 4.373 4.350 -0.000 0.000 0.305 177 T C -1.633 173.003 174.700 -0.107 0.000 1.035 177 T CA -1.414 60.672 62.100 -0.023 0.000 1.145 177 T CB 0.945 69.886 68.868 0.121 0.000 0.963 177 T HN -0.009 nan 8.240 nan 0.000 0.545 178 P HA 0.078 nan 4.420 nan 0.000 0.231 178 P C 0.415 177.589 177.300 -0.210 0.000 1.168 178 P CA 0.224 63.164 63.100 -0.267 0.000 0.779 178 P CB 0.036 31.507 31.700 -0.381 0.000 0.844 179 F N 1.983 121.893 119.950 -0.066 0.000 2.553 179 F HA 0.108 4.635 4.527 -0.000 0.000 0.356 179 F C -1.324 174.466 175.800 -0.017 0.000 1.142 179 F CA -1.958 56.014 58.000 -0.048 0.000 1.322 179 F CB -0.481 38.496 39.000 -0.037 0.000 1.126 179 F HN -0.111 nan 8.300 nan 0.000 0.599 180 P HA 0.167 nan 4.420 nan 0.000 0.277 180 P C -1.562 175.834 177.300 0.160 0.000 1.240 180 P CA -0.515 62.685 63.100 0.166 0.000 0.798 180 P CB 0.651 32.459 31.700 0.180 0.000 0.979 181 Q N 0.392 120.265 119.800 0.122 0.000 2.333 181 Q HA 0.506 4.846 4.340 -0.000 0.000 0.267 181 Q C -0.712 175.358 176.000 0.116 0.000 1.012 181 Q CA -1.081 54.792 55.803 0.117 0.000 0.824 181 Q CB 2.106 30.899 28.738 0.092 0.000 1.290 181 Q HN 0.328 nan 8.270 nan 0.000 0.449 182 V N 0.023 120.023 119.914 0.144 0.000 2.547 182 V HA 0.526 4.646 4.120 -0.000 0.000 0.299 182 V C -0.170 176.030 176.094 0.177 0.000 1.040 182 V CA -1.041 61.345 62.300 0.143 0.000 0.913 182 V CB 1.565 33.490 31.823 0.170 0.000 0.992 182 V HN 0.709 nan 8.190 nan 0.000 0.449 183 R N 3.139 123.710 120.500 0.118 0.000 2.446 183 R HA 0.231 4.571 4.340 -0.000 0.000 0.325 183 R C -0.698 175.804 176.300 0.336 0.000 0.997 183 R CA -0.039 56.173 56.100 0.187 0.000 1.010 183 R CB -0.006 30.334 30.300 0.065 0.000 0.946 183 R HN 0.786 nan 8.270 nan 0.000 0.422 184 F N 5.299 125.380 119.950 0.217 0.000 2.438 184 F HA 0.262 4.789 4.527 -0.000 0.000 0.356 184 F C -0.604 175.364 175.800 0.280 0.000 1.099 184 F CA -0.313 57.856 58.000 0.282 0.000 1.185 184 F CB 0.516 39.639 39.000 0.205 0.000 1.115 184 F HN 0.310 nan 8.300 nan 0.000 0.526 185 L N 5.669 126.923 121.223 0.051 0.000 2.341 185 L HA 0.415 4.755 4.340 -0.000 0.000 0.278 185 L C -1.219 175.648 176.870 -0.004 0.000 1.005 185 L CA -0.681 54.239 54.840 0.133 0.000 0.818 185 L CB 1.797 43.947 42.059 0.151 0.000 1.259 185 L HN 0.460 nan 8.230 nan 0.000 0.418 186 D N 3.697 124.193 120.400 0.159 0.000 2.336 186 D HA 0.260 4.900 4.640 -0.000 0.000 0.248 186 D C -1.892 174.392 176.300 -0.028 0.000 1.326 186 D CA -1.319 52.751 54.000 0.116 0.000 0.973 186 D CB 2.037 43.062 40.800 0.375 0.000 1.255 186 D HN 0.164 nan 8.370 nan 0.000 0.558 187 P HA -0.067 nan 4.420 nan 0.000 0.233 187 P C 0.503 177.673 177.300 -0.217 0.000 1.167 187 P CA -0.066 62.598 63.100 -0.727 0.000 0.770 187 P CB 0.084 31.122 31.700 -1.103 0.000 0.837 188 Y N 1.352 121.592 120.300 -0.101 0.000 2.811 188 Y HA 0.192 4.742 4.550 -0.000 0.000 0.334 188 Y C 1.910 177.790 175.900 -0.035 0.000 1.247 188 Y CA 2.180 60.262 58.100 -0.031 0.000 1.526 188 Y CB 0.012 38.495 38.460 0.037 0.000 1.284 188 Y HN 0.278 nan 8.280 nan 0.000 0.586 189 G N 3.334 111.970 108.800 -0.272 0.000 2.729 189 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 189 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 189 G C -0.466 174.350 174.900 -0.140 0.000 1.252 189 G CA -0.080 44.928 45.100 -0.153 0.000 0.751 189 G HN 0.570 nan 8.290 nan 0.000 0.527 190 L N 3.639 124.788 121.223 -0.122 0.000 2.453 190 L HA 0.311 4.651 4.340 -0.000 0.000 0.272 190 L C -1.455 175.354 176.870 -0.102 0.000 1.182 190 L CA -0.991 53.793 54.840 -0.092 0.000 0.858 190 L CB -0.531 41.473 42.059 -0.092 0.000 1.120 190 L HN 0.245 nan 8.230 nan 0.000 0.474 191 P HA 0.081 nan 4.420 nan 0.000 0.265 191 P C -2.070 175.201 177.300 -0.049 0.000 1.193 191 P CA -1.094 61.965 63.100 -0.070 0.000 0.765 191 P CB 0.108 31.782 31.700 -0.045 0.000 0.823 192 P HA -0.268 nan 4.420 nan 0.000 0.219 192 P C 1.588 178.897 177.300 0.016 0.000 1.161 192 P CA 1.953 65.037 63.100 -0.027 0.000 0.909 192 P CB -0.133 31.527 31.700 -0.066 0.000 0.793 193 E N 0.059 120.262 120.200 0.005 0.000 2.150 193 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 193 E C 1.686 178.312 176.600 0.042 0.000 0.985 193 E CA 1.340 57.753 56.400 0.021 0.000 0.814 193 E CB -0.990 28.715 29.700 0.007 0.000 0.752 193 E HN 0.386 nan 8.360 nan 0.000 0.466 194 E N 0.450 120.675 120.200 0.042 0.000 2.285 194 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 194 E C 1.931 178.603 176.600 0.118 0.000 0.997 194 E CA 0.287 56.728 56.400 0.068 0.000 0.845 194 E CB 0.004 29.739 29.700 0.058 0.000 0.782 194 E HN -0.022 nan 8.360 nan 0.000 0.491 195 R N 1.046 121.616 120.500 0.116 0.000 2.159 195 R HA -0.240 4.100 4.340 -0.000 0.000 0.249 195 R C 1.996 178.485 176.300 0.315 0.000 1.136 195 R CA 1.410 57.629 56.100 0.198 0.000 0.951 195 R CB -0.961 29.449 30.300 0.182 0.000 0.876 195 R HN 0.216 nan 8.270 nan 0.000 0.440 196 L N -0.210 121.143 121.223 0.217 0.000 1.971 196 L HA -0.079 4.261 4.340 -0.000 0.000 0.215 196 L C 2.218 179.201 176.870 0.188 0.000 1.072 196 L CA 2.640 57.599 54.840 0.197 0.000 0.758 196 L CB -1.466 40.672 42.059 0.132 0.000 0.889 196 L HN 0.384 nan 8.230 nan 0.000 0.433 197 G N -1.292 107.589 108.800 0.135 0.000 2.547 197 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.221 197 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.221 197 G C 1.634 176.581 174.900 0.077 0.000 1.140 197 G CA 1.193 46.343 45.100 0.083 0.000 0.760 197 G HN 0.501 nan 8.290 nan 0.000 0.583 198 F N 0.378 120.324 119.950 -0.007 0.000 2.069 198 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 198 F C 2.581 178.284 175.800 -0.162 0.000 1.113 198 F CA 1.751 59.689 58.000 -0.104 0.000 1.214 198 F CB -0.229 38.675 39.000 -0.160 0.000 0.978 198 F HN 0.196 nan 8.300 nan 0.000 0.474 199 Y N 0.266 120.657 120.300 0.152 0.000 2.242 199 Y HA -0.191 4.359 4.550 -0.000 0.000 0.291 199 Y C 2.346 178.166 175.900 -0.133 0.000 1.137 199 Y CA 1.413 59.515 58.100 0.003 0.000 1.181 199 Y CB -0.642 37.843 38.460 0.041 0.000 0.989 199 Y HN 0.089 nan 8.280 nan 0.000 0.527 200 L N -0.354 120.880 121.223 0.019 0.000 1.994 200 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 200 L C 1.804 178.540 176.870 -0.223 0.000 1.071 200 L CA 1.436 56.223 54.840 -0.087 0.000 0.745 200 L CB -0.605 41.406 42.059 -0.080 0.000 0.892 200 L HN 0.166 nan 8.230 nan 0.000 0.431 201 D N 0.164 120.371 120.400 -0.322 0.000 2.393 201 D HA -0.160 4.480 4.640 -0.000 0.000 0.220 201 D C 2.254 178.267 176.300 -0.478 0.000 0.974 201 D CA 0.802 54.479 54.000 -0.537 0.000 0.931 201 D CB -0.036 40.506 40.800 -0.430 0.000 0.889 201 D HN 0.338 nan 8.370 nan 0.000 0.512 202 L N 0.426 121.439 121.223 -0.350 0.000 2.083 202 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 202 L C 2.602 179.446 176.870 -0.044 0.000 1.083 202 L CA 0.915 55.622 54.840 -0.222 0.000 0.752 202 L CB -0.503 41.453 42.059 -0.172 0.000 0.899 202 L HN 0.005 nan 8.230 nan 0.000 0.433 203 A N -0.066 122.719 122.820 -0.058 0.000 1.909 203 A HA -0.324 3.996 4.320 -0.000 0.000 0.221 203 A C 1.849 179.434 177.584 0.003 0.000 1.223 203 A CA 2.253 54.264 52.037 -0.044 0.000 0.658 203 A CB -1.165 17.799 19.000 -0.060 0.000 0.831 203 A HN 0.515 nan 8.150 nan 0.000 0.462 204 H N -0.784 118.239 119.070 -0.080 0.000 2.561 204 H HA 0.055 4.611 4.556 -0.000 0.000 0.289 204 H C 0.327 175.609 175.328 -0.077 0.000 1.054 204 H CA 0.410 56.411 56.048 -0.077 0.000 1.210 204 H CB -0.955 28.763 29.762 -0.073 0.000 1.353 204 H HN 0.406 nan 8.280 nan 0.000 0.601 205 L N 2.492 123.719 121.223 0.006 0.000 2.334 205 L HA 0.251 4.591 4.340 -0.000 0.000 0.277 205 L C -1.591 175.285 176.870 0.010 0.000 1.075 205 L CA -2.031 52.794 54.840 -0.025 0.000 0.804 205 L CB 1.239 43.182 42.059 -0.193 0.000 1.174 205 L HN -0.013 nan 8.230 nan 0.000 0.438 206 P HA 0.161 nan 4.420 nan 0.000 0.271 206 P C -2.610 174.799 177.300 0.182 0.000 1.244 206 P CA -1.115 62.052 63.100 0.112 0.000 0.793 206 P CB -0.435 31.346 31.700 0.134 0.000 0.984 207 P HA 0.310 nan 4.420 nan 0.000 0.271 207 P C 0.219 177.608 177.300 0.149 0.000 1.238 207 P CA 0.658 63.833 63.100 0.126 0.000 0.794 207 P CB -0.031 31.699 31.700 0.050 0.000 0.959 208 G N -0.706 108.140 108.800 0.077 0.000 2.361 208 G HA2 0.295 4.255 3.960 -0.000 0.000 0.305 208 G HA3 0.295 4.255 3.960 -0.000 0.000 0.305 208 G C -2.352 172.402 174.900 -0.243 0.000 1.367 208 G CA -0.820 44.171 45.100 -0.183 0.000 0.951 208 G HN 0.591 nan 8.290 nan 0.000 0.615 209 L N 0.930 121.929 121.223 -0.375 0.000 2.277 209 L HA 0.811 5.151 4.340 -0.000 0.000 0.284 209 L C -1.217 175.459 176.870 -0.323 0.000 1.028 209 L CA -1.169 53.546 54.840 -0.208 0.000 0.835 209 L CB 0.113 42.127 42.059 -0.075 0.000 1.215 209 L HN 0.504 nan 8.230 nan 0.000 0.425 210 Y N 4.254 124.615 120.300 0.102 0.000 2.387 210 Y HA 0.452 5.002 4.550 -0.000 0.000 0.336 210 Y C -0.939 174.991 175.900 0.050 0.000 1.067 210 Y CA -0.382 57.767 58.100 0.081 0.000 1.114 210 Y CB 1.642 40.131 38.460 0.049 0.000 1.208 210 Y HN 0.553 nan 8.280 nan 0.000 0.458 211 Y N 4.131 124.472 120.300 0.068 0.000 2.326 211 Y HA 0.605 5.155 4.550 -0.000 0.000 0.331 211 Y C -1.900 173.917 175.900 -0.138 0.000 0.962 211 Y CA -1.273 56.785 58.100 -0.070 0.000 1.167 211 Y CB 0.972 39.397 38.460 -0.059 0.000 1.148 211 Y HN 0.599 nan 8.280 nan 0.000 0.463 212 L N 8.234 129.189 121.223 -0.447 0.000 2.305 212 L HA 0.644 4.984 4.340 -0.000 0.000 0.284 212 L C -1.552 175.016 176.870 -0.503 0.000 1.013 212 L CA -0.855 53.767 54.840 -0.363 0.000 0.819 212 L CB 1.493 43.449 42.059 -0.171 0.000 1.227 212 L HN 0.537 nan 8.230 nan 0.000 0.417 213 V N 6.540 126.188 119.914 -0.442 0.000 2.427 213 V HA 0.598 4.718 4.120 -0.000 0.000 0.286 213 V C -0.664 175.360 176.094 -0.117 0.000 1.034 213 V CA -0.178 61.913 62.300 -0.349 0.000 0.893 213 V CB 0.970 32.642 31.823 -0.252 0.000 0.982 213 V HN 0.996 nan 8.190 nan 0.000 0.452 214 H N 4.144 123.091 119.070 -0.204 0.000 2.797 214 H HA 0.560 5.116 4.556 -0.000 0.000 0.372 214 H C -1.452 173.681 175.328 -0.326 0.000 1.168 214 H CA -0.834 55.144 56.048 -0.117 0.000 1.163 214 H CB 1.863 31.586 29.762 -0.065 0.000 1.778 214 H HN 0.777 nan 8.280 nan 0.000 0.551 215 H N 0.280 119.369 119.070 0.031 0.000 2.534 215 H HA 0.269 4.825 4.556 -0.000 0.000 0.250 215 H C -0.340 175.047 175.328 0.098 0.000 1.256 215 H CA -0.374 55.696 56.048 0.038 0.000 1.000 215 H CB 0.228 30.079 29.762 0.149 0.000 1.801 215 H HN 0.494 nan 8.280 nan 0.000 0.569 216 S N 1.449 117.200 115.700 0.085 0.000 2.549 216 S HA 0.491 4.961 4.470 -0.000 0.000 0.286 216 S C 0.481 175.208 174.600 0.213 0.000 1.314 216 S CA -0.060 58.237 58.200 0.161 0.000 1.062 216 S CB 0.538 63.807 63.200 0.115 0.000 0.865 216 S HN 0.608 nan 8.310 nan 0.000 0.498 217 A N 3.215 126.102 122.820 0.112 0.000 2.475 217 A HA 0.692 5.012 4.320 -0.000 0.000 0.301 217 A C -0.614 176.846 177.584 -0.207 0.000 1.059 217 A CA -0.811 51.221 52.037 -0.008 0.000 0.710 217 A CB 0.821 19.842 19.000 0.035 0.000 1.288 217 A HN 0.740 nan 8.150 nan 0.000 0.408 218 L N 1.929 122.958 121.223 -0.323 0.000 2.417 218 L HA 0.318 4.658 4.340 -0.000 0.000 0.268 218 L C -2.048 174.686 176.870 -0.227 0.000 1.158 218 L CA -1.735 52.844 54.840 -0.436 0.000 0.819 218 L CB 0.844 42.648 42.059 -0.425 0.000 1.112 218 L HN 0.430 nan 8.230 nan 0.000 0.458 219 P HA 0.150 nan 4.420 nan 0.000 0.267 219 P C -0.780 176.436 177.300 -0.141 0.000 1.205 219 P CA 0.117 63.161 63.100 -0.093 0.000 0.765 219 P CB 0.827 32.549 31.700 0.037 0.000 0.828 220 T N 3.812 118.254 114.554 -0.188 0.000 3.343 220 T HA 0.191 4.541 4.350 -0.000 0.000 0.383 220 T C -2.259 172.317 174.700 -0.206 0.000 1.615 220 T CA -0.592 61.409 62.100 -0.165 0.000 1.153 220 T CB 1.257 70.047 68.868 -0.130 0.000 1.434 220 T HN 0.014 nan 8.240 nan 0.000 0.476 221 P HA -0.098 nan 4.420 nan 0.000 0.215 221 P C 1.358 178.566 177.300 -0.153 0.000 1.153 221 P CA 0.900 63.894 63.100 -0.176 0.000 0.853 221 P CB 0.340 31.965 31.700 -0.125 0.000 0.788 222 E N -0.044 120.080 120.200 -0.126 0.000 2.031 222 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 222 E C 2.239 178.771 176.600 -0.113 0.000 0.994 222 E CA 1.642 57.983 56.400 -0.098 0.000 0.800 222 E CB -1.115 28.529 29.700 -0.093 0.000 0.752 222 E HN 0.125 nan 8.360 nan 0.000 0.447 223 G N 1.202 109.923 108.800 -0.131 0.000 2.503 223 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.221 223 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.221 223 G C 1.639 176.465 174.900 -0.123 0.000 1.131 223 G CA 0.966 45.994 45.100 -0.121 0.000 0.756 223 G HN 0.258 nan 8.290 nan 0.000 0.572 224 R N 0.274 120.618 120.500 -0.260 0.000 2.317 224 R HA 0.347 4.687 4.340 -0.000 0.000 0.208 224 R C 2.647 178.863 176.300 -0.140 0.000 0.914 224 R CA 0.426 56.256 56.100 -0.450 0.000 1.060 224 R CB 0.057 29.730 30.300 -1.045 0.000 1.015 224 R HN 0.314 nan 8.270 nan 0.000 0.498 225 A N 1.100 123.866 122.820 -0.090 0.000 2.070 225 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 225 A C 0.678 178.258 177.584 -0.006 0.000 1.159 225 A CA 0.839 52.860 52.037 -0.027 0.000 0.656 225 A CB -0.120 18.858 19.000 -0.038 0.000 0.800 225 A HN 0.061 nan 8.150 nan 0.000 0.453 226 L N 0.664 121.864 121.223 -0.039 0.000 2.319 226 L HA 0.243 4.582 4.340 -0.000 0.000 0.280 226 L C -1.014 175.892 176.870 0.060 0.000 1.099 226 L CA -1.738 53.003 54.840 -0.165 0.000 0.828 226 L CB 0.749 42.576 42.059 -0.385 0.000 1.150 226 L HN 0.062 nan 8.230 nan 0.000 0.442 227 P HA -0.183 nan 4.420 nan 0.000 0.218 227 P C 0.328 177.622 177.300 -0.011 0.000 1.148 227 P CA 1.145 64.298 63.100 0.088 0.000 0.822 227 P CB 0.141 31.939 31.700 0.163 0.000 0.784 228 D N -0.630 119.785 120.400 0.025 0.000 2.323 228 D HA -0.111 4.529 4.640 -0.000 0.000 0.239 228 D C 1.926 178.185 176.300 -0.068 0.000 1.129 228 D CA -0.363 53.621 54.000 -0.027 0.000 0.865 228 D CB -1.466 39.425 40.800 0.150 0.000 0.913 228 D HN 0.426 nan 8.370 nan 0.000 0.517 229 W N 0.638 121.922 121.300 -0.027 0.000 2.321 229 W HA -0.083 4.577 4.660 -0.000 0.000 0.306 229 W C -1.507 175.026 176.519 0.024 0.000 1.217 229 W CA 0.731 58.065 57.345 -0.018 0.000 1.257 229 W CB -2.189 27.250 29.460 -0.036 0.000 1.145 229 W HN 0.083 nan 8.180 nan 0.000 0.509 230 P HA -0.188 nan 4.420 nan 0.000 0.218 230 P C 2.166 179.404 177.300 -0.103 0.000 1.148 230 P CA 3.647 66.436 63.100 -0.519 0.000 0.822 230 P CB -0.386 30.800 31.700 -0.857 0.000 0.784 231 T N -2.260 112.226 114.554 -0.115 0.000 2.896 231 T HA -0.042 4.308 4.350 -0.000 0.000 0.263 231 T C 1.881 176.651 174.700 0.116 0.000 1.050 231 T CA 0.685 62.764 62.100 -0.035 0.000 1.140 231 T CB -0.472 68.292 68.868 -0.173 0.000 0.877 231 T HN -0.025 nan 8.240 nan 0.000 0.457 232 R N 0.823 121.422 120.500 0.166 0.000 2.091 232 R HA -0.045 4.295 4.340 -0.000 0.000 0.238 232 R C 2.693 179.124 176.300 0.217 0.000 1.136 232 R CA 1.986 58.222 56.100 0.228 0.000 0.959 232 R CB -0.246 30.183 30.300 0.216 0.000 0.856 232 R HN 0.603 nan 8.270 nan 0.000 0.437 233 E N 0.249 120.606 120.200 0.262 0.000 2.107 233 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 233 E C 2.063 178.872 176.600 0.348 0.000 0.982 233 E CA 0.832 57.416 56.400 0.307 0.000 0.809 233 E CB -0.043 29.945 29.700 0.480 0.000 0.756 233 E HN 0.348 nan 8.360 nan 0.000 0.459 234 A N 1.718 124.706 122.820 0.282 0.000 1.908 234 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 234 A C 1.718 179.408 177.584 0.175 0.000 1.181 234 A CA 1.923 54.105 52.037 0.241 0.000 0.627 234 A CB -0.462 18.626 19.000 0.147 0.000 0.818 234 A HN 0.113 nan 8.150 nan 0.000 0.445 235 D N -1.827 118.666 120.400 0.155 0.000 2.104 235 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 235 D C 1.713 177.961 176.300 -0.088 0.000 0.994 235 D CA 1.714 55.759 54.000 0.075 0.000 0.830 235 D CB -0.443 40.472 40.800 0.192 0.000 0.959 235 D HN 0.653 nan 8.370 nan 0.000 0.452 236 Y N -0.010 120.206 120.300 -0.140 0.000 2.145 236 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 236 Y C 2.122 177.826 175.900 -0.326 0.000 1.145 236 Y CA 1.518 59.442 58.100 -0.294 0.000 1.148 236 Y CB -0.536 37.688 38.460 -0.393 0.000 0.981 236 Y HN -0.100 nan 8.280 nan 0.000 0.507 237 F N 0.103 119.936 119.950 -0.194 0.000 2.134 237 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 237 F C 2.619 178.248 175.800 -0.284 0.000 1.097 237 F CA 1.008 58.847 58.000 -0.269 0.000 1.264 237 F CB -0.776 38.204 39.000 -0.034 0.000 1.001 237 F HN 0.197 nan 8.300 nan 0.000 0.479 238 A N 0.509 123.284 122.820 -0.076 0.000 1.865 238 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 238 A C 2.167 179.528 177.584 -0.371 0.000 1.191 238 A CA 1.551 53.481 52.037 -0.178 0.000 0.623 238 A CB -1.166 17.685 19.000 -0.249 0.000 0.826 238 A HN 0.385 nan 8.150 nan 0.000 0.444 239 L N 0.560 121.431 121.223 -0.586 0.000 2.191 239 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 239 L C 2.494 179.114 176.870 -0.416 0.000 1.103 239 L CA 1.481 55.974 54.840 -0.578 0.000 0.769 239 L CB -0.377 41.285 42.059 -0.660 0.000 0.908 239 L HN 0.581 nan 8.230 nan 0.000 0.438 240 S N -3.065 112.348 115.700 -0.479 0.000 2.593 240 S HA -0.060 4.410 4.470 -0.000 0.000 0.217 240 S C 0.606 175.116 174.600 -0.150 0.000 0.966 240 S CA -0.342 57.623 58.200 -0.392 0.000 0.914 240 S CB -0.607 62.170 63.200 -0.705 0.000 0.776 240 S HN 0.451 nan 8.310 nan 0.000 0.523 241 H N 2.429 121.375 119.070 -0.206 0.000 2.742 241 H HA 0.227 4.783 4.556 -0.000 0.000 0.302 241 H C -1.827 173.439 175.328 -0.103 0.000 1.069 241 H CA -2.235 53.743 56.048 -0.116 0.000 1.446 241 H CB 1.074 30.783 29.762 -0.087 0.000 1.462 241 H HN -0.009 nan 8.280 nan 0.000 0.499 242 P HA -0.252 nan 4.420 nan 0.000 0.218 242 P C 1.103 178.360 177.300 -0.072 0.000 1.154 242 P CA 1.397 64.535 63.100 0.064 0.000 0.872 242 P CB 0.305 32.065 31.700 0.100 0.000 0.790 243 E N -0.934 119.108 120.200 -0.264 0.000 2.070 243 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 243 E C 1.924 178.403 176.600 -0.203 0.000 1.004 243 E CA 1.349 57.567 56.400 -0.303 0.000 0.805 243 E CB -0.853 28.549 29.700 -0.496 0.000 0.744 243 E HN -0.015 nan 8.360 nan 0.000 0.451 244 V N 0.240 120.024 119.914 -0.217 0.000 2.323 244 V HA -0.183 3.937 4.120 -0.000 0.000 0.244 244 V C 2.236 178.275 176.094 -0.091 0.000 1.041 244 V CA 1.571 63.796 62.300 -0.124 0.000 1.025 244 V CB -0.396 31.343 31.823 -0.140 0.000 0.656 244 V HN 0.212 nan 8.190 nan 0.000 0.451 245 R N -0.566 119.875 120.500 -0.098 0.000 2.261 245 R HA -0.181 4.159 4.340 -0.000 0.000 0.236 245 R C 2.415 178.688 176.300 -0.045 0.000 1.141 245 R CA 1.354 57.406 56.100 -0.080 0.000 1.001 245 R CB -0.181 30.075 30.300 -0.073 0.000 0.866 245 R HN 0.448 nan 8.270 nan 0.000 0.468 246 R N -0.252 120.222 120.500 -0.042 0.000 2.087 246 R HA 0.004 4.344 4.340 -0.000 0.000 0.213 246 R C 2.094 178.397 176.300 0.004 0.000 1.137 246 R CA 0.478 56.565 56.100 -0.023 0.000 1.022 246 R CB 0.002 30.278 30.300 -0.040 0.000 0.920 246 R HN -0.025 nan 8.270 nan 0.000 0.451 247 V N 1.991 121.905 119.914 -0.000 0.000 2.370 247 V HA -0.280 3.840 4.120 -0.000 0.000 0.252 247 V C 2.229 178.425 176.094 0.171 0.000 1.068 247 V CA 1.501 63.833 62.300 0.053 0.000 1.061 247 V CB -0.412 31.429 31.823 0.031 0.000 0.656 247 V HN 0.274 nan 8.190 nan 0.000 0.455 248 L N -0.004 121.284 121.223 0.109 0.000 2.156 248 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 248 L C 2.455 179.439 176.870 0.190 0.000 1.095 248 L CA 1.985 56.898 54.840 0.123 0.000 0.770 248 L CB -1.141 40.901 42.059 -0.028 0.000 0.914 248 L HN 0.295 nan 8.230 nan 0.000 0.439 249 A N -1.124 121.759 122.820 0.104 0.000 2.066 249 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 249 A C 1.881 179.519 177.584 0.091 0.000 1.157 249 A CA 0.698 52.778 52.037 0.072 0.000 0.670 249 A CB -0.450 18.563 19.000 0.022 0.000 0.804 249 A HN 0.475 nan 8.150 nan 0.000 0.453 250 E N -1.200 119.055 120.200 0.091 0.000 2.482 250 E HA 0.028 4.378 4.350 -0.000 0.000 0.200 250 E C -0.988 175.558 176.600 -0.091 0.000 1.147 250 E CA -0.002 56.390 56.400 -0.013 0.000 0.912 250 E CB -0.205 29.431 29.700 -0.106 0.000 0.938 250 E HN 0.619 nan 8.360 nan 0.000 0.519 251 F N -0.943 119.012 119.950 0.008 0.000 2.577 251 F HA 0.236 4.763 4.527 -0.000 0.000 0.318 251 F C 0.199 176.031 175.800 0.054 0.000 1.065 251 F CA -1.352 56.672 58.000 0.040 0.000 0.929 251 F CB 1.160 40.173 39.000 0.022 0.000 1.237 251 F HN -0.111 nan 8.300 nan 0.000 0.468 252 H N 4.463 123.658 119.070 0.209 0.000 2.955 252 H HA 0.239 4.795 4.556 -0.000 0.000 0.290 252 H C -2.382 173.019 175.328 0.121 0.000 1.047 252 H CA -1.743 54.380 56.048 0.125 0.000 1.484 252 H CB 0.585 30.396 29.762 0.082 0.000 1.501 252 H HN 0.129 nan 8.280 nan 0.000 0.521 253 P HA 0.095 nan 4.420 nan 0.000 0.271 253 P C -0.905 176.237 177.300 -0.263 0.000 1.218 253 P CA -0.265 62.700 63.100 -0.226 0.000 0.780 253 P CB 1.357 32.935 31.700 -0.204 0.000 0.901 254 L N 2.190 123.333 121.223 -0.134 0.000 2.562 254 L HA 0.322 4.662 4.340 -0.000 0.000 0.266 254 L C -0.350 176.440 176.870 -0.134 0.000 0.949 254 L CA -0.418 54.377 54.840 -0.074 0.000 0.879 254 L CB 2.354 44.409 42.059 -0.006 0.000 1.278 254 L HN 0.482 nan 8.230 nan 0.000 0.404 255 T N -0.794 113.722 114.554 -0.063 0.000 2.928 255 T HA 0.263 4.613 4.350 -0.000 0.000 0.284 255 T C 0.954 175.649 174.700 -0.008 0.000 1.008 255 T CA -0.436 61.631 62.100 -0.056 0.000 1.057 255 T CB 1.010 69.910 68.868 0.053 0.000 1.018 255 T HN 0.697 nan 8.240 nan 0.000 0.493 256 W N 0.753 122.090 121.300 0.062 0.000 2.331 256 W HA -0.112 4.548 4.660 -0.000 0.000 0.291 256 W C 2.919 179.520 176.519 0.138 0.000 1.214 256 W CA 0.634 58.023 57.345 0.073 0.000 1.228 256 W CB -0.117 29.331 29.460 -0.020 0.000 1.135 256 W HN 0.742 nan 8.180 nan 0.000 0.537 257 R N 0.756 121.473 120.500 0.361 0.000 2.091 257 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 257 R C 2.250 178.689 176.300 0.232 0.000 1.136 257 R CA 1.821 58.087 56.100 0.277 0.000 0.959 257 R CB -0.612 29.814 30.300 0.210 0.000 0.856 257 R HN 0.130 nan 8.270 nan 0.000 0.437 258 A N 0.416 123.351 122.820 0.192 0.000 1.841 258 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 258 A C 2.268 179.971 177.584 0.197 0.000 1.199 258 A CA 1.922 54.058 52.037 0.164 0.000 0.621 258 A CB -1.054 18.023 19.000 0.130 0.000 0.835 258 A HN 0.221 nan 8.150 nan 0.000 0.445 259 V N 0.496 120.549 119.914 0.231 0.000 2.313 259 V HA -0.346 3.774 4.120 -0.000 0.000 0.253 259 V C 2.748 179.022 176.094 0.300 0.000 1.070 259 V CA 2.586 65.050 62.300 0.274 0.000 1.057 259 V CB -0.890 31.179 31.823 0.411 0.000 0.653 259 V HN 0.632 nan 8.190 nan 0.000 0.450 260 R N -0.401 120.312 120.500 0.355 0.000 2.092 260 R HA -0.171 4.169 4.340 -0.000 0.000 0.231 260 R C 2.299 178.820 176.300 0.369 0.000 1.119 260 R CA 1.816 58.168 56.100 0.420 0.000 0.970 260 R CB -0.129 30.387 30.300 0.359 0.000 0.864 260 R HN 0.646 nan 8.270 nan 0.000 0.440 261 E N -0.109 120.243 120.200 0.253 0.000 2.051 261 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 261 E C 1.632 178.331 176.600 0.166 0.000 0.991 261 E CA 1.393 57.910 56.400 0.194 0.000 0.799 261 E CB -0.092 29.697 29.700 0.149 0.000 0.748 261 E HN 0.393 nan 8.360 nan 0.000 0.449 262 A N 0.030 122.937 122.820 0.145 0.000 2.239 262 A HA -0.003 4.317 4.320 -0.000 0.000 0.209 262 A C 1.702 179.316 177.584 0.051 0.000 1.171 262 A CA 0.680 52.773 52.037 0.094 0.000 0.768 262 A CB -0.080 18.971 19.000 0.085 0.000 0.790 262 A HN 0.158 nan 8.150 nan 0.000 0.478 263 L N -2.946 118.303 121.223 0.044 0.000 2.624 263 L HA 0.337 4.677 4.340 -0.000 0.000 0.222 263 L C 0.268 176.959 176.870 -0.298 0.000 1.046 263 L CA -0.036 54.702 54.840 -0.170 0.000 0.872 263 L CB 0.111 41.986 42.059 -0.306 0.000 1.190 263 L HN 0.318 nan 8.230 nan 0.000 0.487 264 F N 0.000 120.006 119.950 0.093 0.000 2.286 264 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 264 F CA 0.000 58.044 58.000 0.073 0.000 1.383 264 F CB 0.000 39.052 39.000 0.087 0.000 1.145 264 F HN 0.000 nan 8.300 nan 0.000 0.574