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 3ccr_1_N DATA FIRST_RESID 1 DATA SEQUENCE ATGPRYKVPM RRRREARTDY HQRLRLLKSG KPRLVARKSN KHVRAQLVTL DATA SEQUENCE GPNGDDTLAS AHSSDLAEYG WEAPTGNMPS AYLTGLLAGL RAQEAGVEEA DATA SEQUENCE VLDIGLNSPT PGSKVFAIQE GAIDAGLDIP HNDDVLADWQ RTRGAHIAEY DATA SEQUENCE DEQLEEPLYS GDFDAADLPE HFDELRETLL DGDIEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.366 177.584 -0.363 0.000 1.274 1 A CA 0.000 51.766 52.037 -0.452 0.000 0.836 1 A CB 0.000 18.562 19.000 -0.730 0.000 0.831 2 T N 0.242 114.500 114.554 -0.493 0.000 2.668 2 T HA 0.382 4.732 4.350 0.000 0.000 0.262 2 T C 1.189 175.848 174.700 -0.069 0.000 1.045 2 T CA 1.979 63.955 62.100 -0.207 0.000 1.152 2 T CB -0.332 68.464 68.868 -0.120 0.000 0.864 2 T HN 1.313 nan 8.240 nan 0.000 0.419 3 G N 0.080 108.883 108.800 0.004 0.000 2.896 3 G HA2 0.466 4.426 3.960 0.000 0.000 0.247 3 G HA3 0.466 4.426 3.960 0.000 0.000 0.247 3 G C -2.165 172.773 174.900 0.064 0.000 1.187 3 G CA -0.604 44.514 45.100 0.030 0.000 0.837 3 G HN 0.018 nan 8.290 nan 0.000 0.559 4 P HA 0.175 nan 4.420 nan 0.000 0.221 4 P C 1.630 178.968 177.300 0.062 0.000 1.155 4 P CA 0.432 63.563 63.100 0.051 0.000 0.812 4 P CB 0.359 32.077 31.700 0.031 0.000 0.801 5 R N -1.697 118.845 120.500 0.070 0.000 2.240 5 R HA 0.013 4.353 4.340 0.000 0.000 0.203 5 R C 0.415 176.761 176.300 0.077 0.000 1.011 5 R CA -0.127 56.008 56.100 0.058 0.000 1.007 5 R CB -0.354 29.974 30.300 0.047 0.000 0.911 5 R HN 0.168 nan 8.270 nan 0.000 0.468 6 Y N 1.675 121.973 120.300 -0.003 0.000 2.702 6 Y HA -0.075 4.475 4.550 0.000 0.000 0.336 6 Y C -0.175 175.722 175.900 -0.005 0.000 1.235 6 Y CA 0.289 58.387 58.100 -0.003 0.000 1.492 6 Y CB 0.486 38.945 38.460 -0.002 0.000 1.308 6 Y HN -0.270 nan 8.280 nan 0.000 0.589 7 K N 4.838 124.857 120.400 -0.635 0.000 2.367 7 K HA 0.474 4.794 4.320 0.000 0.000 0.263 7 K C -1.963 174.366 176.600 -0.452 0.000 1.000 7 K CA -0.493 55.555 56.287 -0.398 0.000 0.891 7 K CB 0.602 32.926 32.500 -0.294 0.000 1.117 7 K HN 0.446 nan 8.250 nan 0.000 0.443 8 V N 7.143 126.980 119.914 -0.128 0.000 2.407 8 V HA 0.375 4.495 4.120 0.000 0.000 0.278 8 V C -1.845 174.232 176.094 -0.028 0.000 1.037 8 V CA -1.760 60.541 62.300 0.003 0.000 0.900 8 V CB 1.017 32.912 31.823 0.120 0.000 0.983 8 V HN 0.817 nan 8.190 nan 0.000 0.459 9 P HA 0.170 nan 4.420 nan 0.000 0.271 9 P C 0.031 177.325 177.300 -0.010 0.000 1.233 9 P CA -0.273 62.815 63.100 -0.021 0.000 0.789 9 P CB 0.368 32.073 31.700 0.008 0.000 0.951 10 M N 1.056 120.635 119.600 -0.035 0.000 2.252 10 M HA 0.036 4.516 4.480 0.000 0.000 0.333 10 M C 1.977 178.305 176.300 0.047 0.000 1.111 10 M CA 0.395 55.676 55.300 -0.033 0.000 1.140 10 M CB 0.248 32.758 32.600 -0.150 0.000 1.538 10 M HN 0.383 nan 8.290 nan 0.000 0.448 11 R N 1.663 122.197 120.500 0.056 0.000 2.115 11 R HA -0.174 4.166 4.340 0.000 0.000 0.239 11 R C 1.645 178.005 176.300 0.100 0.000 1.133 11 R CA 2.051 58.192 56.100 0.069 0.000 0.935 11 R CB -0.078 30.257 30.300 0.058 0.000 0.853 11 R HN 0.591 nan 8.270 nan 0.000 0.433 12 R N -0.202 120.391 120.500 0.154 0.000 2.377 12 R HA -0.111 4.229 4.340 0.000 0.000 0.207 12 R C 1.825 178.234 176.300 0.181 0.000 1.075 12 R CA 0.630 56.823 56.100 0.154 0.000 1.035 12 R CB -0.013 30.365 30.300 0.131 0.000 0.857 12 R HN 0.057 nan 8.270 nan 0.000 0.475 13 R N 0.512 121.137 120.500 0.208 0.000 2.225 13 R HA 0.092 4.432 4.340 0.000 0.000 0.194 13 R C 1.651 178.007 176.300 0.093 0.000 0.957 13 R CA 0.810 57.016 56.100 0.175 0.000 1.042 13 R CB 0.153 30.564 30.300 0.186 0.000 1.004 13 R HN 0.028 nan 8.270 nan 0.000 0.509 14 R N 0.472 121.018 120.500 0.077 0.000 2.062 14 R HA -0.019 4.321 4.340 0.000 0.000 0.231 14 R C 1.791 178.119 176.300 0.047 0.000 1.136 14 R CA 1.774 57.908 56.100 0.057 0.000 0.948 14 R CB -0.326 30.006 30.300 0.054 0.000 0.845 14 R HN 0.313 nan 8.270 nan 0.000 0.430 15 E N 0.724 120.952 120.200 0.047 0.000 2.396 15 E HA -0.064 4.286 4.350 0.000 0.000 0.200 15 E C 0.276 176.892 176.600 0.026 0.000 1.023 15 E CA 0.484 56.904 56.400 0.033 0.000 0.857 15 E CB -0.033 29.686 29.700 0.031 0.000 0.775 15 E HN 0.406 nan 8.360 nan 0.000 0.525 16 A N 1.067 123.906 122.820 0.033 0.000 2.416 16 A HA -0.281 4.039 4.320 0.000 0.000 0.293 16 A C 0.872 178.457 177.584 0.002 0.000 1.452 16 A CA 1.213 53.263 52.037 0.021 0.000 0.738 16 A CB -1.579 17.432 19.000 0.017 0.000 1.123 16 A HN 0.396 nan 8.150 nan 0.000 0.389 17 R N -1.181 119.313 120.500 -0.010 0.000 2.507 17 R HA 0.140 4.480 4.340 0.000 0.000 0.230 17 R C -0.150 176.102 176.300 -0.080 0.000 0.897 17 R CA 0.874 56.952 56.100 -0.036 0.000 1.006 17 R CB 0.770 31.053 30.300 -0.028 0.000 1.341 17 R HN 0.500 nan 8.270 nan 0.000 0.604 18 T N 0.819 115.301 114.554 -0.120 0.000 2.841 18 T HA 0.138 4.488 4.350 0.000 0.000 0.285 18 T C -1.380 173.177 174.700 -0.239 0.000 0.991 18 T CA -0.623 61.318 62.100 -0.264 0.000 0.966 18 T CB 2.230 70.772 68.868 -0.544 0.000 0.962 18 T HN -0.096 nan 8.240 nan 0.000 0.438 19 D N 1.702 122.000 120.400 -0.169 0.000 2.479 19 D HA 0.216 4.857 4.640 0.000 0.000 0.218 19 D C 0.448 176.732 176.300 -0.026 0.000 1.131 19 D CA -0.564 53.413 54.000 -0.039 0.000 0.916 19 D CB 0.104 40.904 40.800 0.000 0.000 1.022 19 D HN 0.508 nan 8.370 nan 0.000 0.515 20 Y N 1.211 121.547 120.300 0.060 0.000 2.384 20 Y HA -0.199 4.351 4.550 0.000 0.000 0.289 20 Y C 2.264 178.207 175.900 0.073 0.000 1.152 20 Y CA 1.119 59.253 58.100 0.056 0.000 1.258 20 Y CB -0.098 38.393 38.460 0.052 0.000 0.979 20 Y HN 0.648 nan 8.280 nan 0.000 0.549 21 H N -0.454 118.695 119.070 0.132 0.000 2.333 21 H HA -0.161 4.395 4.556 0.000 0.000 0.302 21 H C 2.077 177.433 175.328 0.048 0.000 1.075 21 H CA 1.519 57.614 56.048 0.078 0.000 1.348 21 H CB 0.130 29.925 29.762 0.055 0.000 1.393 21 H HN 0.384 nan 8.280 nan 0.000 0.509 22 Q N 0.861 120.739 119.800 0.130 0.000 2.369 22 Q HA -0.105 4.235 4.340 0.000 0.000 0.206 22 Q C 2.282 178.293 176.000 0.017 0.000 0.963 22 Q CA 0.513 56.350 55.803 0.057 0.000 0.894 22 Q CB 0.218 28.980 28.738 0.041 0.000 0.965 22 Q HN 0.311 nan 8.270 nan 0.000 0.475 23 R N -0.118 120.388 120.500 0.011 0.000 2.062 23 R HA -0.118 4.222 4.340 0.000 0.000 0.226 23 R C 2.306 178.611 176.300 0.009 0.000 1.125 23 R CA 0.952 57.045 56.100 -0.013 0.000 0.966 23 R CB -0.219 30.046 30.300 -0.059 0.000 0.861 23 R HN 0.287 nan 8.270 nan 0.000 0.433 24 L N 1.179 122.415 121.223 0.021 0.000 2.017 24 L HA -0.082 4.258 4.340 0.000 0.000 0.208 24 L C 2.144 179.003 176.870 -0.018 0.000 1.073 24 L CA 1.822 56.662 54.840 0.000 0.000 0.745 24 L CB -0.460 41.581 42.059 -0.030 0.000 0.894 24 L HN 0.051 nan 8.230 nan 0.000 0.432 25 R N -1.405 119.078 120.500 -0.027 0.000 2.293 25 R HA -0.100 4.240 4.340 0.000 0.000 0.219 25 R C 1.821 178.119 176.300 -0.003 0.000 1.091 25 R CA 0.910 56.998 56.100 -0.019 0.000 1.004 25 R CB -0.154 30.139 30.300 -0.012 0.000 0.865 25 R HN 0.338 nan 8.270 nan 0.000 0.469 26 L N -0.698 120.525 121.223 -0.001 0.000 2.253 26 L HA 0.106 4.447 4.340 0.000 0.000 0.205 26 L C 1.529 178.400 176.870 0.001 0.000 1.078 26 L CA 1.254 56.095 54.840 0.002 0.000 0.805 26 L CB -0.073 41.984 42.059 -0.002 0.000 0.963 26 L HN 0.139 nan 8.230 nan 0.000 0.459 27 L N -0.828 120.395 121.223 -0.000 0.000 2.141 27 L HA -0.190 4.151 4.340 0.000 0.000 0.209 27 L C 2.275 179.145 176.870 0.000 0.000 1.094 27 L CA 0.893 55.733 54.840 0.001 0.000 0.763 27 L CB -0.483 41.580 42.059 0.006 0.000 0.908 27 L HN 0.191 nan 8.230 nan 0.000 0.437 28 K N 0.117 120.516 120.400 -0.002 0.000 2.286 28 K HA -0.195 4.125 4.320 0.000 0.000 0.203 28 K C 2.280 178.880 176.600 -0.001 0.000 1.045 28 K CA 1.651 57.936 56.287 -0.003 0.000 0.935 28 K CB -0.225 32.271 32.500 -0.007 0.000 0.737 28 K HN 0.436 nan 8.250 nan 0.000 0.460 29 S N -0.607 115.093 115.700 0.001 0.000 2.423 29 S HA -0.050 4.420 4.470 0.000 0.000 0.231 29 S C 1.752 176.353 174.600 0.002 0.000 1.014 29 S CA 0.980 59.182 58.200 0.003 0.000 0.965 29 S CB -0.251 62.953 63.200 0.007 0.000 0.785 29 S HN 0.477 nan 8.310 nan 0.000 0.495 30 G N 1.031 109.832 108.800 0.002 0.000 2.205 30 G HA2 -0.286 3.674 3.960 0.000 0.000 0.261 30 G HA3 -0.286 3.674 3.960 0.000 0.000 0.261 30 G C 0.079 174.980 174.900 0.001 0.000 0.980 30 G CA 0.553 45.654 45.100 0.001 0.000 0.632 30 G HN 0.642 nan 8.290 nan 0.000 0.533 31 K N 0.925 121.327 120.400 0.002 0.000 2.090 31 K HA 0.513 4.833 4.320 0.000 0.000 0.250 31 K C -2.227 174.373 176.600 -0.001 0.000 1.004 31 K CA -1.774 54.514 56.287 0.002 0.000 0.919 31 K CB 0.733 33.236 32.500 0.005 0.000 1.045 31 K HN 0.042 nan 8.250 nan 0.000 0.471 32 P HA 0.141 nan 4.420 nan 0.000 0.275 32 P C -1.010 176.286 177.300 -0.007 0.000 1.266 32 P CA -0.322 62.774 63.100 -0.007 0.000 0.793 32 P CB 0.576 32.271 31.700 -0.009 0.000 1.074 33 R N 0.656 121.149 120.500 -0.012 0.000 2.387 33 R HA 0.435 4.775 4.340 0.000 0.000 0.314 33 R C -0.763 175.524 176.300 -0.021 0.000 0.958 33 R CA -0.973 55.118 56.100 -0.015 0.000 0.846 33 R CB 0.868 31.156 30.300 -0.019 0.000 1.147 33 R HN 0.329 nan 8.270 nan 0.000 0.447 34 L N 4.624 125.836 121.223 -0.019 0.000 2.328 34 L HA 0.201 4.541 4.340 0.000 0.000 0.280 34 L C -0.768 176.081 176.870 -0.035 0.000 1.111 34 L CA -0.219 54.604 54.840 -0.028 0.000 0.909 34 L CB 0.899 42.945 42.059 -0.022 0.000 1.277 34 L HN 0.328 nan 8.230 nan 0.000 0.433 35 V N 5.339 125.227 119.914 -0.044 0.000 2.415 35 V HA 0.376 4.496 4.120 0.000 0.000 0.267 35 V C 0.893 176.948 176.094 -0.066 0.000 1.042 35 V CA 0.150 62.418 62.300 -0.054 0.000 1.000 35 V CB 0.320 32.110 31.823 -0.056 0.000 1.015 35 V HN 0.874 nan 8.190 nan 0.000 0.478 36 A N 7.812 130.591 122.820 -0.069 0.000 2.280 36 A HA 0.758 5.078 4.320 0.000 0.000 0.320 36 A C -0.023 177.509 177.584 -0.086 0.000 1.366 36 A CA -0.672 51.317 52.037 -0.080 0.000 0.938 36 A CB 0.210 19.161 19.000 -0.082 0.000 1.157 36 A HN 0.644 nan 8.150 nan 0.000 0.536 37 R N 2.200 122.647 120.500 -0.089 0.000 2.621 37 R HA 0.472 4.812 4.340 0.000 0.000 0.292 37 R C -0.387 175.867 176.300 -0.077 0.000 0.969 37 R CA -0.475 55.575 56.100 -0.083 0.000 0.887 37 R CB 2.040 32.290 30.300 -0.083 0.000 1.180 37 R HN 0.783 nan 8.270 nan 0.000 0.450 38 K N 0.321 120.689 120.400 -0.053 0.000 2.526 38 K HA 0.603 4.923 4.320 0.000 0.000 0.256 38 K C -0.077 176.522 176.600 -0.001 0.000 1.035 38 K CA -0.702 55.570 56.287 -0.025 0.000 1.011 38 K CB 0.982 33.471 32.500 -0.019 0.000 1.343 38 K HN 0.462 nan 8.250 nan 0.000 0.510 39 S N -1.164 114.555 115.700 0.032 0.000 2.611 39 S HA 0.124 4.594 4.470 0.000 0.000 0.270 39 S C -0.186 174.440 174.600 0.044 0.000 1.131 39 S CA -0.722 57.511 58.200 0.056 0.000 0.826 39 S CB 0.803 64.079 63.200 0.126 0.000 1.095 39 S HN 0.634 nan 8.310 nan 0.000 0.461 40 N N 1.796 120.513 118.700 0.029 0.000 2.043 40 N HA -0.035 4.705 4.740 0.000 0.000 0.193 40 N C 0.993 176.484 175.510 -0.031 0.000 1.037 40 N CA 1.473 54.524 53.050 0.001 0.000 0.851 40 N CB -0.196 38.289 38.487 -0.002 0.000 1.027 40 N HN 0.566 nan 8.380 nan 0.000 0.422 41 K N -0.741 119.617 120.400 -0.071 0.000 2.374 41 K HA 0.107 4.427 4.320 0.000 0.000 0.196 41 K C 0.030 176.391 176.600 -0.398 0.000 1.023 41 K CA 0.218 56.363 56.287 -0.236 0.000 1.103 41 K CB 0.487 32.796 32.500 -0.317 0.000 0.848 41 K HN 0.277 nan 8.250 nan 0.000 0.528 42 H N -1.018 118.099 119.070 0.078 0.000 2.931 42 H HA 0.463 5.019 4.556 0.000 0.000 0.331 42 H C -1.066 174.302 175.328 0.066 0.000 1.273 42 H CA -0.816 55.310 56.048 0.129 0.000 1.171 42 H CB 2.115 32.063 29.762 0.309 0.000 1.898 42 H HN -0.336 nan 8.280 nan 0.000 0.562 43 V N 1.256 121.298 119.914 0.213 0.000 2.752 43 V HA 0.299 4.419 4.120 0.000 0.000 0.302 43 V C -0.374 175.659 176.094 -0.101 0.000 1.133 43 V CA -0.732 61.587 62.300 0.031 0.000 0.919 43 V CB 2.806 34.657 31.823 0.046 0.000 1.026 43 V HN 0.652 nan 8.190 nan 0.000 0.429 44 R N 3.233 123.607 120.500 -0.211 0.000 2.854 44 R HA 0.934 5.275 4.340 0.000 0.000 0.271 44 R C -0.942 175.262 176.300 -0.159 0.000 0.996 44 R CA -0.329 55.601 56.100 -0.283 0.000 0.961 44 R CB 2.215 32.230 30.300 -0.475 0.000 1.182 44 R HN 0.892 nan 8.270 nan 0.000 0.479 45 A N 3.261 126.001 122.820 -0.133 0.000 2.530 45 A HA 0.330 4.650 4.320 0.000 0.000 0.279 45 A C -1.266 176.270 177.584 -0.081 0.000 1.109 45 A CA -0.710 51.269 52.037 -0.096 0.000 0.763 45 A CB 1.414 20.362 19.000 -0.087 0.000 1.257 45 A HN 0.749 nan 8.150 nan 0.000 0.424 46 Q N 1.062 120.819 119.800 -0.072 0.000 2.195 46 Q HA 0.656 4.996 4.340 0.000 0.000 0.250 46 Q C -1.075 174.898 176.000 -0.046 0.000 0.988 46 Q CA -0.930 54.839 55.803 -0.056 0.000 0.911 46 Q CB 1.870 30.576 28.738 -0.054 0.000 1.258 46 Q HN 0.528 nan 8.270 nan 0.000 0.475 47 L N 2.067 123.268 121.223 -0.037 0.000 2.377 47 L HA 0.427 4.767 4.340 0.000 0.000 0.270 47 L C -1.047 175.808 176.870 -0.025 0.000 0.991 47 L CA -0.417 54.405 54.840 -0.030 0.000 0.851 47 L CB 1.523 43.565 42.059 -0.029 0.000 1.218 47 L HN 0.419 nan 8.230 nan 0.000 0.420 48 V N 2.725 122.625 119.914 -0.023 0.000 2.427 48 V HA 0.548 4.668 4.120 0.000 0.000 0.286 48 V C 0.470 176.556 176.094 -0.014 0.000 1.034 48 V CA -0.344 61.944 62.300 -0.019 0.000 0.893 48 V CB 1.955 33.765 31.823 -0.023 0.000 0.982 48 V HN 0.737 nan 8.190 nan 0.000 0.452 49 T N 5.358 119.905 114.554 -0.011 0.000 2.855 49 T HA 0.520 4.871 4.350 0.000 0.000 0.281 49 T C -0.370 174.328 174.700 -0.004 0.000 1.007 49 T CA -0.398 61.698 62.100 -0.007 0.000 1.009 49 T CB 1.529 70.393 68.868 -0.006 0.000 0.983 49 T HN 0.404 nan 8.240 nan 0.000 0.455 50 L N 2.892 124.114 121.223 -0.002 0.000 2.456 50 L HA 0.569 4.910 4.340 0.000 0.000 0.272 50 L C 0.626 177.497 176.870 0.003 0.000 1.189 50 L CA 0.883 55.725 54.840 0.002 0.000 0.846 50 L CB 0.184 42.245 42.059 0.004 0.000 1.111 50 L HN 0.827 nan 8.230 nan 0.000 0.475 51 G N 3.279 112.082 108.800 0.005 0.000 2.690 51 G HA2 0.511 4.471 3.960 0.000 0.000 0.293 51 G HA3 0.511 4.471 3.960 0.000 0.000 0.293 51 G C -2.338 172.567 174.900 0.007 0.000 1.399 51 G CA -0.687 44.416 45.100 0.005 0.000 0.890 51 G HN 0.475 nan 8.290 nan 0.000 0.485 52 P HA -0.111 nan 4.420 nan 0.000 0.215 52 P C 1.246 178.551 177.300 0.009 0.000 1.157 52 P CA 1.220 64.324 63.100 0.007 0.000 0.874 52 P CB 0.326 32.029 31.700 0.005 0.000 0.790 53 N N -1.687 117.018 118.700 0.009 0.000 2.282 53 N HA 0.205 4.945 4.740 0.000 0.000 0.185 53 N C 0.971 176.489 175.510 0.014 0.000 1.099 53 N CA 0.815 53.871 53.050 0.010 0.000 0.878 53 N CB 1.251 39.743 38.487 0.008 0.000 0.993 53 N HN 0.183 nan 8.380 nan 0.000 0.481 54 G N 0.332 109.140 108.800 0.013 0.000 2.321 54 G HA2 -0.018 3.942 3.960 0.000 0.000 0.298 54 G HA3 -0.018 3.942 3.960 0.000 0.000 0.298 54 G C -2.023 172.883 174.900 0.009 0.000 1.385 54 G CA -0.795 44.314 45.100 0.015 0.000 0.856 54 G HN -0.136 nan 8.290 nan 0.000 0.584 55 D N 0.613 121.016 120.400 0.006 0.000 2.443 55 D HA 0.296 4.936 4.640 0.000 0.000 0.239 55 D C -0.491 175.807 176.300 -0.003 0.000 1.136 55 D CA 0.634 54.634 54.000 -0.001 0.000 0.879 55 D CB 1.102 41.898 40.800 -0.008 0.000 1.195 55 D HN 0.215 nan 8.370 nan 0.000 0.443 56 D N 0.766 121.163 120.400 -0.005 0.000 2.217 56 D HA 0.233 4.873 4.640 0.000 0.000 0.243 56 D C -0.424 175.870 176.300 -0.010 0.000 1.054 56 D CA -0.201 53.795 54.000 -0.006 0.000 0.838 56 D CB 1.454 42.252 40.800 -0.004 0.000 1.162 56 D HN 0.034 nan 8.370 nan 0.000 0.472 57 T N 3.072 117.619 114.554 -0.011 0.000 2.743 57 T HA 0.208 4.558 4.350 0.000 0.000 0.292 57 T C 1.264 175.957 174.700 -0.012 0.000 0.972 57 T CA -0.387 61.704 62.100 -0.014 0.000 0.967 57 T CB 0.903 69.761 68.868 -0.017 0.000 0.926 57 T HN 0.081 nan 8.240 nan 0.000 0.459 58 L N 2.386 123.601 121.223 -0.014 0.000 2.463 58 L HA 0.557 4.897 4.340 0.000 0.000 0.219 58 L C 1.078 177.940 176.870 -0.014 0.000 1.088 58 L CA 0.399 55.232 54.840 -0.012 0.000 0.849 58 L CB -0.124 41.928 42.059 -0.012 0.000 1.012 58 L HN 0.735 nan 8.230 nan 0.000 0.468 59 A N -1.433 121.376 122.820 -0.018 0.000 2.566 59 A HA 0.763 5.083 4.320 0.000 0.000 0.297 59 A C -0.437 177.131 177.584 -0.027 0.000 1.059 59 A CA 0.107 52.132 52.037 -0.021 0.000 0.691 59 A CB 1.273 20.258 19.000 -0.025 0.000 1.282 59 A HN 0.015 nan 8.150 nan 0.000 0.401 60 S N -0.063 115.622 115.700 -0.025 0.000 2.819 60 S HA 1.006 5.476 4.470 0.000 0.000 0.299 60 S C -0.615 173.969 174.600 -0.028 0.000 1.192 60 S CA -0.213 57.967 58.200 -0.033 0.000 0.847 60 S CB 1.413 64.596 63.200 -0.029 0.000 1.224 60 S HN 2.651 nan 8.310 nan 0.000 0.537 61 A N 0.824 123.624 122.820 -0.033 0.000 2.549 61 A HA 0.581 4.901 4.320 0.000 0.000 0.306 61 A C -1.515 176.062 177.584 -0.012 0.000 1.053 61 A CA -0.518 51.511 52.037 -0.014 0.000 0.892 61 A CB 0.433 19.407 19.000 -0.043 0.000 1.329 61 A HN 0.929 nan 8.150 nan 0.000 0.388 62 H N 1.755 120.792 119.070 -0.055 0.000 2.499 62 H HA 0.549 5.105 4.556 0.000 0.000 0.340 62 H C 1.536 176.825 175.328 -0.064 0.000 1.148 62 H CA 0.267 56.268 56.048 -0.077 0.000 1.215 62 H CB 2.212 31.901 29.762 -0.121 0.000 1.529 62 H HN 0.780 nan 8.280 nan 0.000 0.510 63 S N 1.627 117.548 115.700 0.368 0.000 2.447 63 S HA -0.171 4.299 4.470 0.000 0.000 0.233 63 S C 1.952 176.676 174.600 0.207 0.000 1.006 63 S CA 1.033 59.378 58.200 0.242 0.000 0.957 63 S CB -0.273 63.126 63.200 0.331 0.000 0.773 63 S HN 0.620 nan 8.310 nan 0.000 0.507 64 S N 3.609 119.324 115.700 0.024 0.000 2.338 64 S HA -0.208 4.262 4.470 0.000 0.000 0.218 64 S C 1.711 176.306 174.600 -0.009 0.000 1.032 64 S CA 1.156 59.303 58.200 -0.089 0.000 0.999 64 S CB -1.213 61.648 63.200 -0.565 0.000 0.905 64 S HN 0.806 nan 8.310 nan 0.000 0.439 65 D N 1.102 121.476 120.400 -0.043 0.000 2.390 65 D HA -0.064 4.576 4.640 0.000 0.000 0.235 65 D C 1.536 177.876 176.300 0.068 0.000 1.040 65 D CA 0.211 54.213 54.000 0.003 0.000 0.923 65 D CB -0.211 40.593 40.800 0.006 0.000 0.886 65 D HN 0.411 nan 8.370 nan 0.000 0.532 66 L N 0.380 121.634 121.223 0.052 0.000 2.610 66 L HA 0.153 4.493 4.340 0.000 0.000 0.232 66 L C 2.122 179.047 176.870 0.092 0.000 1.149 66 L CA 0.574 55.409 54.840 -0.008 0.000 0.872 66 L CB -0.240 41.646 42.059 -0.288 0.000 0.992 66 L HN 0.104 nan 8.230 nan 0.000 0.447 67 A N -1.154 121.771 122.820 0.175 0.000 1.984 67 A HA -0.038 4.282 4.320 0.000 0.000 0.214 67 A C 1.980 179.640 177.584 0.127 0.000 1.173 67 A CA 0.597 52.791 52.037 0.262 0.000 0.673 67 A CB -0.310 18.819 19.000 0.215 0.000 0.830 67 A HN 0.503 nan 8.150 nan 0.000 0.453 68 E N -1.104 119.063 120.200 -0.054 0.000 2.339 68 E HA -0.237 4.113 4.350 0.000 0.000 0.201 68 E C 0.486 176.814 176.600 -0.453 0.000 1.015 68 E CA 1.459 57.670 56.400 -0.315 0.000 0.841 68 E CB -0.318 29.055 29.700 -0.544 0.000 0.754 68 E HN 0.907 nan 8.360 nan 0.000 0.508 69 Y N -0.928 119.426 120.300 0.090 0.000 2.481 69 Y HA 0.349 4.899 4.550 0.000 0.000 0.247 69 Y C 0.867 176.854 175.900 0.145 0.000 1.151 69 Y CA 0.008 58.162 58.100 0.090 0.000 1.238 69 Y CB 1.616 40.111 38.460 0.058 0.000 1.179 69 Y HN -0.032 nan 8.280 nan 0.000 0.524 70 G N 0.395 109.378 108.800 0.306 0.000 2.602 70 G HA2 -0.148 3.812 3.960 0.000 0.000 0.291 70 G HA3 -0.148 3.812 3.960 0.000 0.000 0.291 70 G C -1.218 174.056 174.900 0.623 0.000 0.988 70 G CA -0.894 44.418 45.100 0.353 0.000 1.295 70 G HN 0.240 nan 8.290 nan 0.000 0.630 71 W N 3.318 124.773 121.300 0.258 0.000 2.884 71 W HA 0.549 5.209 4.660 0.000 0.000 0.336 71 W C -0.074 176.461 176.519 0.028 0.000 1.038 71 W CA -0.706 56.728 57.345 0.148 0.000 1.247 71 W CB 1.780 31.278 29.460 0.063 0.000 1.351 71 W HN 0.454 nan 8.180 nan 0.000 0.446 72 E N 3.455 123.443 120.200 -0.352 0.000 2.447 72 E HA 0.201 4.551 4.350 0.000 0.000 0.204 72 E C 0.898 176.946 176.600 -0.920 0.000 0.977 72 E CA 0.224 56.425 56.400 -0.332 0.000 0.950 72 E CB 0.676 30.442 29.700 0.110 0.000 0.975 72 E HN 0.370 nan 8.360 nan 0.000 0.496 73 A N 1.953 123.749 122.820 -1.707 0.000 2.292 73 A HA 0.362 4.682 4.320 0.000 0.000 0.265 73 A C -2.173 174.812 177.584 -0.998 0.000 1.133 73 A CA -0.965 50.014 52.037 -1.763 0.000 0.807 73 A CB -0.282 17.597 19.000 -1.869 0.000 1.102 73 A HN 0.044 nan 8.150 nan 0.000 0.502 74 P HA 0.190 nan 4.420 nan 0.000 0.280 74 P C 0.391 177.729 177.300 0.063 0.000 1.278 74 P CA 0.721 63.634 63.100 -0.313 0.000 0.787 74 P CB 0.320 31.816 31.700 -0.341 0.000 1.163 75 T N -5.114 109.476 114.554 0.060 0.000 3.460 75 T HA 0.464 4.814 4.350 0.000 0.000 0.304 75 T C 0.552 175.321 174.700 0.115 0.000 0.991 75 T CA -0.239 61.985 62.100 0.207 0.000 0.975 75 T CB -0.795 68.231 68.868 0.263 0.000 1.196 75 T HN 0.471 nan 8.240 nan 0.000 0.490 76 G N 1.671 110.511 108.800 0.066 0.000 4.867 76 G HA2 0.427 4.387 3.960 0.000 0.000 0.258 76 G HA3 0.427 4.387 3.960 0.000 0.000 0.258 76 G C -0.399 174.548 174.900 0.078 0.000 0.999 76 G CA -0.752 44.380 45.100 0.053 0.000 0.797 76 G HN 0.606 nan 8.290 nan 0.000 0.505 77 N N -1.433 117.344 118.700 0.129 0.000 3.002 77 N HA 0.511 5.251 4.740 0.000 0.000 0.331 77 N C 1.404 177.018 175.510 0.172 0.000 1.384 77 N CA -1.030 52.112 53.050 0.153 0.000 0.780 77 N CB 0.689 39.277 38.487 0.170 0.000 1.492 77 N HN -0.235 nan 8.380 nan 0.000 0.608 78 M N -0.887 118.831 119.600 0.196 0.000 2.067 78 M HA 0.003 4.483 4.480 0.000 0.000 0.260 78 M C -0.887 175.519 176.300 0.177 0.000 1.069 78 M CA 1.726 57.119 55.300 0.154 0.000 1.117 78 M CB -2.340 30.325 32.600 0.108 0.000 1.334 78 M HN 0.458 nan 8.290 nan 0.000 0.407 79 P HA -0.102 nan 4.420 nan 0.000 0.215 79 P C 1.934 179.467 177.300 0.389 0.000 1.153 79 P CA 1.512 64.806 63.100 0.323 0.000 0.853 79 P CB -0.068 31.879 31.700 0.413 0.000 0.788 80 S N -1.127 114.755 115.700 0.304 0.000 2.368 80 S HA -0.168 4.302 4.470 0.000 0.000 0.225 80 S C 1.945 176.592 174.600 0.079 0.000 1.030 80 S CA 1.392 59.670 58.200 0.131 0.000 0.999 80 S CB -1.020 62.323 63.200 0.239 0.000 0.844 80 S HN 0.055 nan 8.310 nan 0.000 0.459 81 A N 0.216 123.117 122.820 0.135 0.000 1.877 81 A HA -0.087 4.233 4.320 0.000 0.000 0.216 81 A C 2.012 179.660 177.584 0.108 0.000 1.186 81 A CA 1.799 53.894 52.037 0.097 0.000 0.620 81 A CB -1.310 17.750 19.000 0.100 0.000 0.822 81 A HN 0.754 nan 8.150 nan 0.000 0.443 82 Y N 0.588 120.952 120.300 0.107 0.000 2.097 82 Y HA -0.219 4.331 4.550 0.000 0.000 0.282 82 Y C 2.007 177.959 175.900 0.086 0.000 1.152 82 Y CA 2.070 60.261 58.100 0.152 0.000 1.136 82 Y CB -0.384 38.255 38.460 0.297 0.000 0.975 82 Y HN 0.219 nan 8.280 nan 0.000 0.498 83 L N -0.662 120.662 121.223 0.168 0.000 2.012 83 L HA -0.287 4.053 4.340 0.000 0.000 0.210 83 L C 2.401 179.158 176.870 -0.188 0.000 1.073 83 L CA 2.043 56.842 54.840 -0.070 0.000 0.748 83 L CB -1.093 40.852 42.059 -0.189 0.000 0.891 83 L HN 0.231 nan 8.230 nan 0.000 0.431 84 T N -0.411 114.056 114.554 -0.146 0.000 2.759 84 T HA -0.150 4.200 4.350 0.000 0.000 0.269 84 T C 1.805 176.421 174.700 -0.141 0.000 1.042 84 T CA 1.364 63.389 62.100 -0.125 0.000 1.140 84 T CB -0.576 68.249 68.868 -0.072 0.000 0.864 84 T HN 0.596 nan 8.240 nan 0.000 0.455 85 G N 1.272 109.971 108.800 -0.169 0.000 2.408 85 G HA2 -0.115 3.845 3.960 0.000 0.000 0.217 85 G HA3 -0.115 3.845 3.960 0.000 0.000 0.217 85 G C 1.502 176.259 174.900 -0.237 0.000 1.150 85 G CA 0.629 45.617 45.100 -0.186 0.000 0.776 85 G HN 0.429 nan 8.290 nan 0.000 0.542 86 L N 0.143 121.158 121.223 -0.347 0.000 2.093 86 L HA 0.128 4.468 4.340 0.000 0.000 0.208 86 L C 2.463 179.211 176.870 -0.203 0.000 1.085 86 L CA 1.386 56.037 54.840 -0.315 0.000 0.755 86 L CB -0.593 41.236 42.059 -0.384 0.000 0.904 86 L HN 0.184 nan 8.230 nan 0.000 0.435 87 L N 0.172 121.279 121.223 -0.193 0.000 1.976 87 L HA -0.083 4.257 4.340 0.000 0.000 0.209 87 L C 2.570 179.368 176.870 -0.121 0.000 1.071 87 L CA 2.266 57.006 54.840 -0.166 0.000 0.746 87 L CB -1.257 40.711 42.059 -0.151 0.000 0.890 87 L HN 0.271 nan 8.230 nan 0.000 0.432 88 A N -0.499 122.258 122.820 -0.104 0.000 1.917 88 A HA -0.160 4.160 4.320 0.000 0.000 0.219 88 A C 2.336 179.874 177.584 -0.077 0.000 1.182 88 A CA 1.820 53.811 52.037 -0.078 0.000 0.633 88 A CB -1.727 17.229 19.000 -0.074 0.000 0.819 88 A HN 0.589 nan 8.150 nan 0.000 0.448 89 G N -0.288 108.455 108.800 -0.095 0.000 2.442 89 G HA2 -0.171 3.789 3.960 0.000 0.000 0.219 89 G HA3 -0.171 3.789 3.960 0.000 0.000 0.219 89 G C 1.538 176.394 174.900 -0.073 0.000 1.141 89 G CA 1.074 46.124 45.100 -0.084 0.000 0.763 89 G HN 0.462 nan 8.290 nan 0.000 0.554 90 L N -0.508 120.664 121.223 -0.085 0.000 2.056 90 L HA -0.002 4.338 4.340 0.000 0.000 0.207 90 L C 3.137 179.973 176.870 -0.057 0.000 1.078 90 L CA 0.983 55.778 54.840 -0.075 0.000 0.749 90 L CB -0.343 41.658 42.059 -0.098 0.000 0.901 90 L HN 0.124 nan 8.230 nan 0.000 0.433 91 R N -0.083 120.385 120.500 -0.055 0.000 2.115 91 R HA -0.073 4.267 4.340 0.000 0.000 0.230 91 R C 2.446 178.728 176.300 -0.030 0.000 1.111 91 R CA 1.083 57.162 56.100 -0.035 0.000 0.976 91 R CB -0.390 29.894 30.300 -0.026 0.000 0.870 91 R HN 0.343 nan 8.270 nan 0.000 0.445 92 A N 1.029 123.826 122.820 -0.037 0.000 1.902 92 A HA -0.186 4.134 4.320 0.000 0.000 0.217 92 A C 2.027 179.595 177.584 -0.027 0.000 1.181 92 A CA 1.083 53.101 52.037 -0.032 0.000 0.623 92 A CB -0.297 18.680 19.000 -0.038 0.000 0.818 92 A HN 0.196 nan 8.150 nan 0.000 0.443 93 Q N -0.470 119.312 119.800 -0.031 0.000 2.135 93 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 93 Q C 1.941 177.929 176.000 -0.020 0.000 0.981 93 Q CA 1.393 57.181 55.803 -0.026 0.000 0.856 93 Q CB -0.322 28.398 28.738 -0.030 0.000 0.902 93 Q HN 0.637 nan 8.270 nan 0.000 0.425 94 E N 0.483 120.670 120.200 -0.021 0.000 2.058 94 E HA -0.142 4.208 4.350 0.000 0.000 0.194 94 E C 1.850 178.444 176.600 -0.011 0.000 0.997 94 E CA 1.248 57.639 56.400 -0.015 0.000 0.801 94 E CB -0.217 29.475 29.700 -0.013 0.000 0.746 94 E HN 0.332 nan 8.360 nan 0.000 0.450 95 A N -0.527 122.286 122.820 -0.012 0.000 2.067 95 A HA 0.065 4.385 4.320 0.000 0.000 0.219 95 A C 1.854 179.433 177.584 -0.009 0.000 1.158 95 A CA 2.013 54.044 52.037 -0.009 0.000 0.661 95 A CB -0.109 18.885 19.000 -0.010 0.000 0.801 95 A HN 0.379 nan 8.150 nan 0.000 0.452 96 G N -2.820 105.973 108.800 -0.011 0.000 2.367 96 G HA2 -0.098 3.862 3.960 0.000 0.000 0.181 96 G HA3 -0.098 3.862 3.960 0.000 0.000 0.181 96 G C 0.123 175.016 174.900 -0.010 0.000 1.000 96 G CA -0.097 44.997 45.100 -0.009 0.000 0.693 96 G HN 0.637 nan 8.290 nan 0.000 0.480 97 V N 1.334 121.241 119.914 -0.013 0.000 2.599 97 V HA 0.295 4.415 4.120 0.000 0.000 0.300 97 V C 1.119 177.204 176.094 -0.015 0.000 1.034 97 V CA 1.416 63.708 62.300 -0.014 0.000 1.115 97 V CB 1.228 33.041 31.823 -0.017 0.000 0.934 97 V HN 0.494 nan 8.190 nan 0.000 0.485 98 E N 2.695 122.888 120.200 -0.011 0.000 2.641 98 E HA 0.189 4.539 4.350 0.000 0.000 0.224 98 E C 0.007 176.602 176.600 -0.008 0.000 0.951 98 E CA -0.026 56.368 56.400 -0.011 0.000 1.102 98 E CB 0.837 30.533 29.700 -0.008 0.000 1.091 98 E HN 0.953 nan 8.360 nan 0.000 0.507 99 E N -0.151 120.045 120.200 -0.007 0.000 2.388 99 E HA 0.752 5.102 4.350 0.000 0.000 0.280 99 E C -1.340 175.258 176.600 -0.002 0.000 1.019 99 E CA -1.098 55.301 56.400 -0.002 0.000 0.806 99 E CB 1.839 31.541 29.700 0.004 0.000 1.246 99 E HN 0.014 nan 8.360 nan 0.000 0.443 100 A N 1.003 123.824 122.820 0.002 0.000 2.581 100 A HA 0.705 5.025 4.320 0.000 0.000 0.290 100 A C -1.616 175.976 177.584 0.013 0.000 1.119 100 A CA -0.649 51.389 52.037 0.002 0.000 0.670 100 A CB 1.726 20.722 19.000 -0.008 0.000 1.280 100 A HN 0.373 nan 8.150 nan 0.000 0.425 101 V N 0.527 120.449 119.914 0.013 0.000 2.680 101 V HA 0.491 4.611 4.120 0.000 0.000 0.309 101 V C -0.678 175.430 176.094 0.024 0.000 1.052 101 V CA -0.608 61.707 62.300 0.025 0.000 0.908 101 V CB 1.685 33.521 31.823 0.021 0.000 1.001 101 V HN 0.880 nan 8.190 nan 0.000 0.431 102 L N 4.083 125.332 121.223 0.044 0.000 2.433 102 L HA 0.368 4.709 4.340 0.000 0.000 0.275 102 L C -0.138 176.745 176.870 0.023 0.000 1.128 102 L CA 0.685 55.551 54.840 0.043 0.000 0.875 102 L CB 0.288 42.404 42.059 0.096 0.000 1.171 102 L HN 0.664 nan 8.230 nan 0.000 0.463 103 D N 5.351 125.747 120.400 -0.006 0.000 2.381 103 D HA 0.211 4.851 4.640 0.000 0.000 0.235 103 D C 0.636 176.908 176.300 -0.046 0.000 1.068 103 D CA -0.278 53.708 54.000 -0.023 0.000 0.832 103 D CB 1.010 41.790 40.800 -0.032 0.000 1.101 103 D HN 0.644 nan 8.370 nan 0.000 0.515 104 I N 0.965 121.501 120.570 -0.055 0.000 4.082 104 I HA 0.403 4.573 4.170 0.000 0.000 0.337 104 I C 1.132 177.201 176.117 -0.080 0.000 1.352 104 I CA -0.277 60.969 61.300 -0.090 0.000 1.097 104 I CB 0.276 38.192 38.000 -0.141 0.000 1.048 104 I HN 0.467 nan 8.210 nan 0.000 0.393 105 G N 3.117 111.878 108.800 -0.065 0.000 2.611 105 G HA2 -0.346 3.614 3.960 0.000 0.000 0.301 105 G HA3 -0.346 3.614 3.960 0.000 0.000 0.301 105 G C 0.371 175.239 174.900 -0.054 0.000 1.233 105 G CA 0.623 45.684 45.100 -0.065 0.000 0.993 105 G HN 0.368 nan 8.290 nan 0.000 0.553 106 L N 1.397 122.588 121.223 -0.052 0.000 2.612 106 L HA 0.228 4.568 4.340 0.000 0.000 0.230 106 L C 0.957 177.802 176.870 -0.043 0.000 1.140 106 L CA -0.091 54.725 54.840 -0.040 0.000 0.896 106 L CB -0.471 41.568 42.059 -0.033 0.000 1.065 106 L HN 0.320 nan 8.230 nan 0.000 0.447 107 N N -0.483 118.180 118.700 -0.062 0.000 2.514 107 N HA 0.117 4.857 4.740 0.000 0.000 0.277 107 N C -0.151 175.309 175.510 -0.083 0.000 1.126 107 N CA 0.005 53.009 53.050 -0.077 0.000 0.978 107 N CB 0.884 39.307 38.487 -0.106 0.000 1.106 107 N HN -0.051 nan 8.380 nan 0.000 0.461 108 S N 2.400 118.059 115.700 -0.069 0.000 2.548 108 S HA 0.169 4.639 4.470 0.000 0.000 0.277 108 S C -2.101 172.454 174.600 -0.075 0.000 1.315 108 S CA -0.836 57.337 58.200 -0.045 0.000 1.050 108 S CB 0.768 63.959 63.200 -0.015 0.000 0.918 108 S HN 0.424 nan 8.310 nan 0.000 0.497 109 P HA 0.153 nan 4.420 nan 0.000 0.225 109 P C -0.640 176.854 177.300 0.324 0.000 1.768 109 P CA -0.081 63.104 63.100 0.142 0.000 0.943 109 P CB -0.626 31.240 31.700 0.278 0.000 1.936 110 T N 2.579 117.244 114.554 0.185 0.000 2.832 110 T HA 0.219 4.569 4.350 0.000 0.000 0.296 110 T C -2.262 172.639 174.700 0.335 0.000 0.968 110 T CA -1.435 60.781 62.100 0.193 0.000 1.107 110 T CB 0.056 68.971 68.868 0.078 0.000 0.916 110 T HN 0.025 nan 8.240 nan 0.000 0.517 111 P HA 0.123 nan 4.420 nan 0.000 0.261 111 P C 0.990 178.384 177.300 0.156 0.000 1.173 111 P CA 0.873 64.062 63.100 0.148 0.000 0.760 111 P CB 0.156 31.887 31.700 0.052 0.000 0.783 112 G N 1.949 110.859 108.800 0.182 0.000 2.179 112 G HA2 -0.259 3.701 3.960 0.000 0.000 0.257 112 G HA3 -0.259 3.701 3.960 0.000 0.000 0.257 112 G C 0.495 175.471 174.900 0.127 0.000 1.010 112 G CA 0.196 45.376 45.100 0.133 0.000 0.736 112 G HN 0.545 nan 8.290 nan 0.000 0.513 113 S N -0.963 114.860 115.700 0.205 0.000 2.641 113 S HA 0.405 4.875 4.470 0.000 0.000 0.261 113 S C 1.651 176.279 174.600 0.045 0.000 1.257 113 S CA 0.133 58.373 58.200 0.068 0.000 0.983 113 S CB 0.989 64.183 63.200 -0.009 0.000 0.990 113 S HN 0.392 nan 8.310 nan 0.000 0.572 114 K N 0.661 121.056 120.400 -0.007 0.000 2.097 114 K HA -0.093 4.227 4.320 0.000 0.000 0.205 114 K C 2.057 178.646 176.600 -0.018 0.000 1.050 114 K CA 1.358 57.650 56.287 0.009 0.000 0.938 114 K CB -0.598 31.907 32.500 0.008 0.000 0.718 114 K HN 0.542 nan 8.250 nan 0.000 0.442 115 V N -1.232 118.603 119.914 -0.131 0.000 2.407 115 V HA -0.207 3.913 4.120 0.000 0.000 0.248 115 V C 1.910 177.923 176.094 -0.135 0.000 1.055 115 V CA 1.479 63.662 62.300 -0.196 0.000 1.049 115 V CB -0.980 30.639 31.823 -0.340 0.000 0.662 115 V HN 0.139 nan 8.190 nan 0.000 0.455 116 F N 1.198 121.168 119.950 0.034 0.000 2.259 116 F HA 0.211 4.738 4.527 0.000 0.000 0.298 116 F C 2.732 178.577 175.800 0.075 0.000 1.088 116 F CA 0.887 58.916 58.000 0.049 0.000 1.358 116 F CB -0.374 38.657 39.000 0.052 0.000 1.040 116 F HN 0.235 nan 8.300 nan 0.000 0.505 117 A N 0.607 123.575 122.820 0.247 0.000 1.930 117 A HA -0.119 4.201 4.320 0.000 0.000 0.217 117 A C 2.109 179.813 177.584 0.200 0.000 1.175 117 A CA 1.283 53.469 52.037 0.248 0.000 0.627 117 A CB -0.893 18.226 19.000 0.198 0.000 0.815 117 A HN 0.398 nan 8.150 nan 0.000 0.443 118 I N -0.760 119.868 120.570 0.097 0.000 2.252 118 I HA -0.278 3.892 4.170 0.000 0.000 0.245 118 I C 2.781 178.893 176.117 -0.009 0.000 1.102 118 I CA 1.652 62.959 61.300 0.010 0.000 1.385 118 I CB -0.430 37.556 38.000 -0.023 0.000 1.064 118 I HN 0.518 nan 8.210 nan 0.000 0.414 119 Q N 1.355 121.186 119.800 0.052 0.000 2.061 119 Q HA -0.311 4.029 4.340 0.000 0.000 0.204 119 Q C 2.172 178.182 176.000 0.016 0.000 0.984 119 Q CA 2.176 58.010 55.803 0.051 0.000 0.846 119 Q CB -0.159 28.671 28.738 0.154 0.000 0.902 119 Q HN 0.492 nan 8.270 nan 0.000 0.421 120 E N -0.903 119.351 120.200 0.090 0.000 2.097 120 E HA -0.204 4.147 4.350 0.000 0.000 0.196 120 E C 1.831 178.454 176.600 0.039 0.000 1.000 120 E CA 1.264 57.735 56.400 0.118 0.000 0.804 120 E CB -0.361 29.527 29.700 0.313 0.000 0.740 120 E HN 0.554 nan 8.360 nan 0.000 0.454 121 G N 0.573 109.259 108.800 -0.190 0.000 2.421 121 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 121 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 121 G C 1.652 176.351 174.900 -0.335 0.000 1.171 121 G CA 0.973 45.666 45.100 -0.678 0.000 0.775 121 G HN 0.420 nan 8.290 nan 0.000 0.543 122 A N 0.473 123.169 122.820 -0.208 0.000 1.969 122 A HA 0.121 4.441 4.320 0.000 0.000 0.218 122 A C 2.379 179.898 177.584 -0.108 0.000 1.169 122 A CA 1.092 53.044 52.037 -0.140 0.000 0.635 122 A CB -0.275 18.663 19.000 -0.103 0.000 0.810 122 A HN 0.402 nan 8.150 nan 0.000 0.445 123 I N -0.409 120.095 120.570 -0.109 0.000 2.252 123 I HA -0.201 3.969 4.170 0.000 0.000 0.245 123 I C 1.760 177.828 176.117 -0.082 0.000 1.102 123 I CA 1.466 62.696 61.300 -0.116 0.000 1.385 123 I CB -0.486 37.388 38.000 -0.210 0.000 1.064 123 I HN 0.181 nan 8.210 nan 0.000 0.414 124 D N 1.205 121.573 120.400 -0.053 0.000 2.218 124 D HA -0.120 4.520 4.640 0.000 0.000 0.204 124 D C 2.118 178.403 176.300 -0.026 0.000 0.976 124 D CA 1.207 55.206 54.000 -0.002 0.000 0.853 124 D CB -0.064 40.813 40.800 0.129 0.000 0.939 124 D HN 0.315 nan 8.370 nan 0.000 0.481 125 A N -0.698 122.082 122.820 -0.066 0.000 2.168 125 A HA 0.343 4.663 4.320 0.000 0.000 0.215 125 A C 1.854 179.407 177.584 -0.052 0.000 1.152 125 A CA 1.415 53.410 52.037 -0.069 0.000 0.716 125 A CB -0.157 18.783 19.000 -0.099 0.000 0.794 125 A HN 0.303 nan 8.150 nan 0.000 0.465 126 G N -2.716 106.056 108.800 -0.047 0.000 2.205 126 G HA2 -0.096 3.864 3.960 0.000 0.000 0.180 126 G HA3 -0.096 3.864 3.960 0.000 0.000 0.180 126 G C -0.089 174.790 174.900 -0.035 0.000 1.004 126 G CA 0.016 45.094 45.100 -0.036 0.000 0.670 126 G HN 0.327 nan 8.290 nan 0.000 0.496 127 L N 1.588 122.785 121.223 -0.044 0.000 2.456 127 L HA 0.612 4.952 4.340 0.000 0.000 0.257 127 L C -0.389 176.463 176.870 -0.030 0.000 1.162 127 L CA -0.285 54.533 54.840 -0.037 0.000 0.808 127 L CB 0.902 42.935 42.059 -0.044 0.000 1.136 127 L HN 0.056 nan 8.230 nan 0.000 0.466 128 D N 3.409 123.802 120.400 -0.013 0.000 2.472 128 D HA 0.392 5.032 4.640 0.000 0.000 0.234 128 D C -0.641 175.672 176.300 0.022 0.000 1.088 128 D CA 0.173 54.178 54.000 0.008 0.000 0.882 128 D CB 0.669 41.478 40.800 0.016 0.000 1.037 128 D HN 0.224 nan 8.370 nan 0.000 0.520 129 I N 2.281 122.869 120.570 0.031 0.000 2.418 129 I HA 0.253 4.423 4.170 0.000 0.000 0.287 129 I C -2.354 173.868 176.117 0.176 0.000 1.008 129 I CA -2.266 59.071 61.300 0.061 0.000 1.104 129 I CB 2.194 40.206 38.000 0.021 0.000 1.264 129 I HN -0.157 nan 8.210 nan 0.000 0.438 130 P HA 0.020 nan 4.420 nan 0.000 0.261 130 P C -0.848 176.567 177.300 0.193 0.000 1.203 130 P CA 0.621 63.808 63.100 0.146 0.000 0.767 130 P CB 0.117 31.855 31.700 0.064 0.000 0.785 131 H N 1.805 120.875 119.070 0.001 0.000 3.471 131 H HA 0.590 5.146 4.556 0.000 0.000 0.318 131 H C -0.865 174.438 175.328 -0.042 0.000 1.676 131 H CA -1.069 54.972 56.048 -0.011 0.000 1.293 131 H CB 1.011 30.773 29.762 -0.000 0.000 1.738 131 H HN 0.115 nan 8.280 nan 0.000 0.690 132 N N 0.223 118.884 118.700 -0.066 0.000 2.839 132 N HA 0.098 4.838 4.740 0.000 0.000 0.230 132 N C -0.161 175.308 175.510 -0.069 0.000 1.388 132 N CA -0.210 52.751 53.050 -0.148 0.000 0.747 132 N CB 0.593 38.992 38.487 -0.146 0.000 1.411 132 N HN 0.483 nan 8.380 nan 0.000 0.556 133 D N 0.822 121.226 120.400 0.006 0.000 2.347 133 D HA -0.301 4.339 4.640 0.000 0.000 0.189 133 D C 0.731 177.031 176.300 0.000 0.000 1.020 133 D CA 2.459 56.498 54.000 0.065 0.000 0.875 133 D CB 0.027 40.858 40.800 0.052 0.000 0.928 133 D HN 0.805 nan 8.370 nan 0.000 0.454 134 D N 0.271 120.649 120.400 -0.037 0.000 2.309 134 D HA -0.103 4.537 4.640 0.000 0.000 0.212 134 D C 1.834 178.089 176.300 -0.075 0.000 0.968 134 D CA 0.247 54.221 54.000 -0.042 0.000 0.882 134 D CB -0.277 40.497 40.800 -0.042 0.000 0.918 134 D HN 0.156 nan 8.370 nan 0.000 0.503 135 V N 0.029 119.854 119.914 -0.149 0.000 2.871 135 V HA 0.071 4.191 4.120 0.000 0.000 0.256 135 V C 0.835 176.789 176.094 -0.233 0.000 1.082 135 V CA 0.374 62.516 62.300 -0.265 0.000 1.105 135 V CB -0.326 31.181 31.823 -0.528 0.000 0.713 135 V HN 0.188 nan 8.190 nan 0.000 0.473 136 L N 0.607 121.758 121.223 -0.120 0.000 2.464 136 L HA 0.475 4.815 4.340 0.000 0.000 0.264 136 L C 0.787 177.692 176.870 0.058 0.000 1.199 136 L CA 0.221 55.075 54.840 0.024 0.000 0.818 136 L CB 0.295 42.408 42.059 0.090 0.000 1.102 136 L HN 0.196 nan 8.230 nan 0.000 0.473 137 A N 1.197 124.075 122.820 0.097 0.000 2.280 137 A HA 0.207 4.527 4.320 0.000 0.000 0.268 137 A C -0.241 177.392 177.584 0.082 0.000 1.111 137 A CA -0.538 51.534 52.037 0.058 0.000 0.814 137 A CB 0.166 19.177 19.000 0.018 0.000 1.093 137 A HN 0.833 nan 8.150 nan 0.000 0.498 138 D N -0.759 119.674 120.400 0.055 0.000 2.329 138 D HA -0.080 4.561 4.640 0.000 0.000 0.246 138 D C 0.937 177.325 176.300 0.147 0.000 1.111 138 D CA -0.564 53.497 54.000 0.102 0.000 0.941 138 D CB 0.494 41.333 40.800 0.065 0.000 1.169 138 D HN 0.775 nan 8.370 nan 0.000 0.441 139 W N 1.112 122.386 121.300 -0.044 0.000 2.308 139 W HA -0.269 4.391 4.660 0.000 0.000 0.301 139 W C 1.710 178.159 176.519 -0.117 0.000 1.220 139 W CA 0.799 58.099 57.345 -0.074 0.000 1.240 139 W CB 0.249 29.684 29.460 -0.042 0.000 1.142 139 W HN 0.462 nan 8.180 nan 0.000 0.521 140 Q N -0.027 119.712 119.800 -0.102 0.000 2.050 140 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 140 Q C 2.180 178.032 176.000 -0.246 0.000 0.980 140 Q CA 1.621 57.300 55.803 -0.205 0.000 0.840 140 Q CB -0.805 27.898 28.738 -0.059 0.000 0.898 140 Q HN 0.413 nan 8.270 nan 0.000 0.424 141 R N -0.026 120.376 120.500 -0.164 0.000 2.148 141 R HA -0.073 4.267 4.340 0.000 0.000 0.227 141 R C 1.919 178.073 176.300 -0.244 0.000 1.103 141 R CA 1.420 57.426 56.100 -0.157 0.000 0.983 141 R CB 0.110 30.276 30.300 -0.223 0.000 0.874 141 R HN 0.173 nan 8.270 nan 0.000 0.451 142 T N 0.208 114.538 114.554 -0.374 0.000 2.857 142 T HA -0.040 4.310 4.350 0.000 0.000 0.266 142 T C 1.690 175.828 174.700 -0.936 0.000 1.048 142 T CA 0.987 62.792 62.100 -0.491 0.000 1.139 142 T CB -0.075 68.475 68.868 -0.532 0.000 0.874 142 T HN 0.325 nan 8.240 nan 0.000 0.455 143 R N 0.384 120.110 120.500 -1.290 0.000 2.096 143 R HA 0.063 4.403 4.340 0.000 0.000 0.235 143 R C 1.679 177.532 176.300 -0.746 0.000 1.127 143 R CA 1.128 56.245 56.100 -1.637 0.000 0.968 143 R CB -0.082 29.584 30.300 -1.056 0.000 0.861 143 R HN 0.508 nan 8.270 nan 0.000 0.440 144 G N -1.521 107.078 108.800 -0.335 0.000 2.157 144 G HA2 -0.127 3.833 3.960 0.000 0.000 0.118 144 G HA3 -0.127 3.833 3.960 0.000 0.000 0.118 144 G C 0.529 175.376 174.900 -0.089 0.000 1.032 144 G CA 0.031 45.075 45.100 -0.094 0.000 0.697 144 G HN 0.380 nan 8.290 nan 0.000 0.495 145 A N 0.635 123.431 122.820 -0.041 0.000 1.968 145 A HA 0.102 4.422 4.320 0.000 0.000 0.217 145 A C 2.069 179.658 177.584 0.009 0.000 1.169 145 A CA 2.122 54.141 52.037 -0.031 0.000 0.638 145 A CB -0.687 18.291 19.000 -0.037 0.000 0.812 145 A HN 1.170 nan 8.150 nan 0.000 0.446 146 H N -0.276 118.759 119.070 -0.058 0.000 2.421 146 H HA -0.066 4.490 4.556 0.000 0.000 0.298 146 H C 1.852 177.183 175.328 0.006 0.000 1.087 146 H CA 1.542 57.569 56.048 -0.034 0.000 1.330 146 H CB -0.741 28.990 29.762 -0.051 0.000 1.388 146 H HN 0.544 nan 8.280 nan 0.000 0.526 147 I N 0.442 120.680 120.570 -0.553 0.000 2.703 147 I HA 0.074 4.245 4.170 0.000 0.000 0.259 147 I C 2.461 178.523 176.117 -0.092 0.000 1.151 147 I CA 0.928 62.044 61.300 -0.307 0.000 1.470 147 I CB -0.343 37.434 38.000 -0.372 0.000 1.112 147 I HN 0.219 nan 8.210 nan 0.000 0.437 148 A N 0.908 123.663 122.820 -0.108 0.000 1.933 148 A HA -0.207 4.113 4.320 0.000 0.000 0.218 148 A C 2.092 179.653 177.584 -0.037 0.000 1.175 148 A CA 1.821 53.812 52.037 -0.077 0.000 0.628 148 A CB -0.620 18.340 19.000 -0.067 0.000 0.814 148 A HN 0.610 nan 8.150 nan 0.000 0.444 149 E N -2.000 118.199 120.200 -0.001 0.000 2.358 149 E HA -0.109 4.241 4.350 0.000 0.000 0.195 149 E C 1.612 178.268 176.600 0.092 0.000 1.010 149 E CA 0.635 57.053 56.400 0.030 0.000 0.856 149 E CB -0.146 29.576 29.700 0.037 0.000 0.795 149 E HN 0.753 nan 8.360 nan 0.000 0.504 150 Y N 1.740 122.003 120.300 -0.063 0.000 2.286 150 Y HA -0.107 4.443 4.550 0.000 0.000 0.293 150 Y C 1.820 177.688 175.900 -0.054 0.000 1.124 150 Y CA 0.940 59.011 58.100 -0.048 0.000 1.178 150 Y CB 0.107 38.535 38.460 -0.053 0.000 1.010 150 Y HN -0.057 nan 8.280 nan 0.000 0.536 151 D N -0.101 120.247 120.400 -0.087 0.000 2.348 151 D HA -0.144 4.497 4.640 0.000 0.000 0.216 151 D C 1.636 177.855 176.300 -0.136 0.000 0.970 151 D CA 0.626 54.517 54.000 -0.183 0.000 0.889 151 D CB 0.197 40.887 40.800 -0.183 0.000 0.912 151 D HN 0.407 nan 8.370 nan 0.000 0.524 152 E N 0.685 120.837 120.200 -0.079 0.000 2.106 152 E HA -0.120 4.230 4.350 0.000 0.000 0.192 152 E C 0.610 177.171 176.600 -0.064 0.000 0.984 152 E CA 0.858 57.224 56.400 -0.057 0.000 0.806 152 E CB -0.116 29.570 29.700 -0.024 0.000 0.750 152 E HN 0.277 nan 8.360 nan 0.000 0.458 153 Q N 0.713 120.468 119.800 -0.076 0.000 3.184 153 Q HA 0.084 4.424 4.340 0.000 0.000 0.288 153 Q C 0.291 176.210 176.000 -0.136 0.000 1.412 153 Q CA -0.544 55.210 55.803 -0.081 0.000 0.991 153 Q CB 0.264 28.969 28.738 -0.054 0.000 1.688 153 Q HN 0.219 nan 8.270 nan 0.000 0.554 154 L N 1.041 122.200 121.223 -0.108 0.000 2.008 154 L HA -0.157 4.183 4.340 0.000 0.000 0.236 154 L C 1.478 178.294 176.870 -0.089 0.000 1.082 154 L CA 2.201 56.977 54.840 -0.108 0.000 1.932 154 L CB -0.222 41.787 42.059 -0.083 0.000 1.627 154 L HN 0.742 nan 8.230 nan 0.000 0.843 155 E N -1.731 118.431 120.200 -0.064 0.000 4.250 155 E HA -0.267 4.083 4.350 0.000 0.000 0.325 155 E C -0.492 176.079 176.600 -0.047 0.000 0.640 155 E CA 1.477 57.848 56.400 -0.048 0.000 1.343 155 E CB -0.775 28.899 29.700 -0.043 0.000 1.759 155 E HN 0.700 nan 8.360 nan 0.000 0.401 156 E N 0.139 120.302 120.200 -0.061 0.000 2.349 156 E HA 0.301 4.651 4.350 0.000 0.000 0.290 156 E C -2.764 173.796 176.600 -0.067 0.000 0.901 156 E CA -1.761 54.607 56.400 -0.053 0.000 0.800 156 E CB 2.045 31.716 29.700 -0.049 0.000 1.303 156 E HN -0.040 nan 8.360 nan 0.000 0.397 157 P HA -0.034 nan 4.420 nan 0.000 0.265 157 P C 0.383 177.669 177.300 -0.023 0.000 1.193 157 P CA -0.220 62.854 63.100 -0.044 0.000 0.765 157 P CB 0.644 32.336 31.700 -0.014 0.000 0.823 158 L N 4.381 125.578 121.223 -0.042 0.000 2.027 158 L HA -0.048 4.292 4.340 0.000 0.000 0.206 158 L C 0.399 177.417 176.870 0.246 0.000 1.074 158 L CA 1.744 56.603 54.840 0.032 0.000 0.745 158 L CB -0.824 41.216 42.059 -0.031 0.000 0.898 158 L HN 0.250 nan 8.230 nan 0.000 0.433 159 Y N 0.095 120.388 120.300 -0.012 0.000 2.359 159 Y HA 0.179 4.729 4.550 0.000 0.000 0.334 159 Y C 1.689 177.587 175.900 -0.003 0.000 1.058 159 Y CA -0.350 57.751 58.100 0.001 0.000 1.244 159 Y CB 0.820 39.309 38.460 0.048 0.000 1.187 159 Y HN 0.125 nan 8.280 nan 0.000 0.510 160 S N 3.155 118.909 115.700 0.091 0.000 2.343 160 S HA 0.005 4.475 4.470 0.000 0.000 0.212 160 S C 1.167 175.793 174.600 0.043 0.000 1.033 160 S CA 0.746 58.970 58.200 0.039 0.000 1.004 160 S CB -0.687 62.509 63.200 -0.007 0.000 0.977 160 S HN 0.926 nan 8.310 nan 0.000 0.427 161 G N 1.342 110.146 108.800 0.008 0.000 2.432 161 G HA2 0.254 4.214 3.960 0.000 0.000 0.239 161 G HA3 0.254 4.214 3.960 0.000 0.000 0.239 161 G C -0.639 174.312 174.900 0.084 0.000 1.291 161 G CA -0.223 44.888 45.100 0.017 0.000 0.863 161 G HN 0.608 nan 8.290 nan 0.000 0.560 162 D N 0.593 121.045 120.400 0.087 0.000 2.458 162 D HA 0.187 4.827 4.640 0.000 0.000 0.243 162 D C 0.277 176.715 176.300 0.231 0.000 1.146 162 D CA 0.138 54.216 54.000 0.130 0.000 0.877 162 D CB 0.414 41.260 40.800 0.077 0.000 1.176 162 D HN 0.137 nan 8.370 nan 0.000 0.461 163 F N 2.147 122.134 119.950 0.062 0.000 1.868 163 F HA 0.218 4.745 4.527 0.000 0.000 0.245 163 F C -1.263 174.553 175.800 0.027 0.000 1.114 163 F CA 0.620 58.659 58.000 0.066 0.000 1.261 163 F CB 0.097 39.210 39.000 0.188 0.000 1.620 163 F HN 0.533 nan 8.300 nan 0.000 0.567 164 D N -0.391 119.978 120.400 -0.052 0.000 2.997 164 D HA 0.407 5.047 4.640 0.000 0.000 0.276 164 D C 0.128 176.340 176.300 -0.146 0.000 1.141 164 D CA -0.000 53.884 54.000 -0.193 0.000 0.727 164 D CB 0.273 40.835 40.800 -0.397 0.000 1.306 164 D HN 0.353 nan 8.370 nan 0.000 0.439 165 A N 0.743 123.480 122.820 -0.137 0.000 1.823 165 A HA 0.315 4.635 4.320 0.000 0.000 0.214 165 A C 2.068 179.544 177.584 -0.180 0.000 1.227 165 A CA 2.589 54.549 52.037 -0.127 0.000 0.616 165 A CB -1.405 17.536 19.000 -0.099 0.000 0.874 165 A HN 1.216 nan 8.150 nan 0.000 0.455 166 A N -1.271 121.450 122.820 -0.166 0.000 2.248 166 A HA 0.261 4.581 4.320 0.000 0.000 0.210 166 A C 0.241 177.704 177.584 -0.201 0.000 1.174 166 A CA 0.930 52.867 52.037 -0.166 0.000 0.750 166 A CB -0.796 18.132 19.000 -0.120 0.000 0.780 166 A HN 0.659 nan 8.150 nan 0.000 0.478 167 D N -2.566 117.675 120.400 -0.265 0.000 9.143 167 D HA -0.169 4.471 4.640 0.000 0.000 0.348 167 D C -0.549 175.646 176.300 -0.176 0.000 2.867 167 D CA 1.205 55.049 54.000 -0.261 0.000 2.085 167 D CB -0.606 40.037 40.800 -0.262 0.000 1.165 167 D HN 0.269 nan 8.370 nan 0.000 1.153 168 L N 0.623 121.815 121.223 -0.052 0.000 2.485 168 L HA 0.268 4.608 4.340 0.000 0.000 0.260 168 L C -1.854 175.115 176.870 0.164 0.000 0.998 168 L CA -1.473 53.380 54.840 0.022 0.000 0.883 168 L CB 2.220 44.258 42.059 -0.036 0.000 1.196 168 L HN 0.110 nan 8.230 nan 0.000 0.443 169 P HA -0.039 nan 4.420 nan 0.000 0.242 169 P C 0.748 178.181 177.300 0.223 0.000 1.197 169 P CA 0.627 63.801 63.100 0.123 0.000 0.765 169 P CB 0.444 32.142 31.700 -0.004 0.000 0.936 170 E N -1.975 118.342 120.200 0.194 0.000 2.158 170 E HA -0.150 4.200 4.350 0.000 0.000 0.191 170 E C 1.758 178.525 176.600 0.278 0.000 0.982 170 E CA 0.806 57.321 56.400 0.193 0.000 0.823 170 E CB -0.800 28.959 29.700 0.098 0.000 0.766 170 E HN 0.442 nan 8.360 nan 0.000 0.468 171 H N -1.208 118.003 119.070 0.236 0.000 2.422 171 H HA -0.161 4.395 4.556 0.000 0.000 0.298 171 H C 1.723 177.322 175.328 0.452 0.000 1.098 171 H CA 1.325 57.555 56.048 0.303 0.000 1.315 171 H CB -0.013 29.927 29.762 0.297 0.000 1.382 171 H HN 0.237 nan 8.280 nan 0.000 0.523 172 F N 1.356 121.595 119.950 0.481 0.000 2.051 172 F HA -0.219 4.308 4.527 0.000 0.000 0.296 172 F C 1.996 177.951 175.800 0.258 0.000 1.122 172 F CA 1.828 60.062 58.000 0.390 0.000 1.201 172 F CB -0.310 38.809 39.000 0.199 0.000 0.978 172 F HN 0.173 nan 8.300 nan 0.000 0.472 173 D N 0.478 121.062 120.400 0.306 0.000 2.123 173 D HA -0.206 4.434 4.640 0.000 0.000 0.196 173 D C 2.044 178.389 176.300 0.075 0.000 0.992 173 D CA 1.805 55.893 54.000 0.147 0.000 0.833 173 D CB -0.537 40.402 40.800 0.232 0.000 0.954 173 D HN 0.558 nan 8.370 nan 0.000 0.455 174 E N 0.101 120.381 120.200 0.132 0.000 2.118 174 E HA -0.162 4.188 4.350 0.000 0.000 0.195 174 E C 2.092 178.754 176.600 0.104 0.000 0.992 174 E CA 0.448 56.906 56.400 0.096 0.000 0.804 174 E CB 0.001 29.734 29.700 0.055 0.000 0.741 174 E HN 0.113 nan 8.360 nan 0.000 0.458 175 L N 1.001 122.321 121.223 0.161 0.000 2.127 175 L HA -0.045 4.295 4.340 0.000 0.000 0.203 175 L C 2.403 179.249 176.870 -0.040 0.000 1.080 175 L CA 1.393 56.307 54.840 0.123 0.000 0.768 175 L CB -0.322 41.878 42.059 0.235 0.000 0.924 175 L HN -0.085 nan 8.230 nan 0.000 0.444 176 R N -0.169 120.233 120.500 -0.163 0.000 2.094 176 R HA -0.279 4.061 4.340 0.000 0.000 0.239 176 R C 2.192 178.457 176.300 -0.059 0.000 1.137 176 R CA 2.039 58.037 56.100 -0.171 0.000 0.943 176 R CB -0.399 29.705 30.300 -0.327 0.000 0.850 176 R HN 0.466 nan 8.270 nan 0.000 0.433 177 E N 0.127 120.311 120.200 -0.027 0.000 2.097 177 E HA -0.172 4.178 4.350 0.000 0.000 0.196 177 E C 1.612 178.210 176.600 -0.003 0.000 1.000 177 E CA 2.596 59.000 56.400 0.006 0.000 0.804 177 E CB -0.417 29.300 29.700 0.028 0.000 0.740 177 E HN 0.423 nan 8.360 nan 0.000 0.454 178 T N 0.721 115.273 114.554 -0.003 0.000 2.881 178 T HA -0.061 4.289 4.350 0.000 0.000 0.270 178 T C 1.734 176.396 174.700 -0.063 0.000 1.068 178 T CA 1.283 63.380 62.100 -0.005 0.000 1.131 178 T CB -0.147 68.743 68.868 0.036 0.000 0.871 178 T HN 0.145 nan 8.240 nan 0.000 0.479 179 L N -0.074 121.089 121.223 -0.101 0.000 2.095 179 L HA 0.071 4.411 4.340 0.000 0.000 0.204 179 L C 2.161 178.974 176.870 -0.095 0.000 1.080 179 L CA 0.585 55.333 54.840 -0.153 0.000 0.759 179 L CB -0.516 41.439 42.059 -0.172 0.000 0.914 179 L HN 0.195 nan 8.230 nan 0.000 0.439 180 L N 0.044 121.236 121.223 -0.053 0.000 2.265 180 L HA -0.131 4.209 4.340 0.000 0.000 0.215 180 L C 0.839 177.692 176.870 -0.027 0.000 1.117 180 L CA 0.916 55.738 54.840 -0.031 0.000 0.782 180 L CB -0.890 41.164 42.059 -0.008 0.000 0.914 180 L HN 0.215 nan 8.230 nan 0.000 0.441 181 D N -0.521 119.862 120.400 -0.027 0.000 2.487 181 D HA 0.043 4.683 4.640 0.000 0.000 0.243 181 D C 1.619 177.908 176.300 -0.018 0.000 1.154 181 D CA 0.807 54.798 54.000 -0.015 0.000 0.876 181 D CB 1.143 41.939 40.800 -0.006 0.000 1.161 181 D HN 0.128 nan 8.370 nan 0.000 0.478 182 G N 3.878 112.672 108.800 -0.009 0.000 2.442 182 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 182 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 182 G C 0.957 175.855 174.900 -0.003 0.000 1.141 182 G CA 0.758 45.853 45.100 -0.008 0.000 0.763 182 G HN 0.615 nan 8.290 nan 0.000 0.554 183 D N -0.038 120.365 120.400 0.005 0.000 1.711 183 D HA -0.053 4.587 4.640 0.000 0.000 0.300 183 D C 1.280 177.594 176.300 0.022 0.000 1.097 183 D CA 0.566 54.576 54.000 0.017 0.000 0.964 183 D CB -0.340 40.475 40.800 0.026 0.000 1.518 183 D HN 0.192 nan 8.370 nan 0.000 0.541 184 I N 1.408 122.004 120.570 0.043 0.000 4.597 184 I HA -0.288 3.882 4.170 0.000 0.000 0.126 184 I C -0.715 175.463 176.117 0.102 0.000 1.125 184 I CA 0.292 61.638 61.300 0.076 0.000 2.678 184 I CB 0.079 38.067 38.000 -0.020 0.000 1.753 184 I HN 0.233 nan 8.210 nan 0.000 0.329 185 E N 8.335 128.645 120.200 0.184 0.000 1.939 185 E HA 0.197 4.547 4.350 0.000 0.000 0.259 185 E C 0.192 176.935 176.600 0.238 0.000 1.259 185 E CA -0.285 56.212 56.400 0.163 0.000 0.971 185 E CB 0.342 30.116 29.700 0.123 0.000 1.055 185 E HN 0.426 nan 8.360 nan 0.000 0.420 186 L N 0.000 121.299 121.223 0.126 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.902 54.840 0.103 0.000 0.813 186 L CB 0.000 42.067 42.059 0.013 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502