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 3ez2_1_A DATA FIRST_RESID 5 DATA SEQUENCE SQLHKVAQRA NRMLNVLTEQ VQLQKXXXXX XEFYQVYAKA ALAKLPLLTR DATA SEQUENCE ANVDYAVSEM EEKGYVFDKR PAGSSMKYAM SIQNIIDIYE HRGVPKYRDR DATA SEQUENCE YSEAYVIFIS NLKGGVSKTV STVSLAHAMR AHPHLLMEDL RILVIDLDPQ DATA SEQUENCE SSATMFLSHK HSIGIVNATS AQAMLQNVSR EELLEEFIVP SVVPGVDVMP DATA SEQUENCE ASIDDAFIAS DWRELCNEHL PGQNIHAVLK ENVIDKLKSD YDFILVDSGP DATA SEQUENCE HLDAFLKNAL ASANILFTPL PPATVDFHSS LKYVARLPEL VKLISDEGCE DATA SEQUENCE CQLATNIGFM SKLSNKADHK YCHSLAKEVF GGDMLDVFLP RLDGFERCGE DATA SEQUENCE SFDTVISANP ATYVGSADAL KNARIAAEDF AKAVFDRIEF IRSN 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.710 174.600 0.184 0.000 1.055 5 S CA 0.000 58.269 58.200 0.116 0.000 1.107 5 S CB 0.000 63.124 63.200 -0.127 0.000 0.593 6 Q N 1.075 120.946 119.800 0.119 0.000 2.291 6 Q HA 0.117 4.456 4.340 -0.001 0.000 0.205 6 Q C 1.660 177.717 176.000 0.094 0.000 0.970 6 Q CA 1.150 57.007 55.803 0.090 0.000 0.876 6 Q CB -0.110 28.660 28.738 0.053 0.000 0.935 6 Q HN 0.691 nan 8.270 nan 0.000 0.455 7 L N -0.361 120.920 121.223 0.097 0.000 2.079 7 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 7 L C 1.927 178.782 176.870 -0.026 0.000 1.081 7 L CA 1.417 56.258 54.840 0.002 0.000 0.752 7 L CB -0.348 41.666 42.059 -0.074 0.000 0.896 7 L HN 0.390 nan 8.230 nan 0.000 0.433 8 H N -0.899 118.177 119.070 0.010 0.000 2.363 8 H HA -0.134 4.421 4.556 -0.001 0.000 0.301 8 H C 2.235 177.567 175.328 0.006 0.000 1.074 8 H CA 1.188 57.240 56.048 0.007 0.000 1.354 8 H CB -0.021 29.744 29.762 0.006 0.000 1.397 8 H HN 0.144 nan 8.280 nan 0.000 0.516 9 K N 0.331 120.821 120.400 0.150 0.000 2.009 9 K HA -0.134 4.186 4.320 -0.001 0.000 0.210 9 K C 2.012 178.643 176.600 0.051 0.000 1.049 9 K CA 1.472 57.807 56.287 0.079 0.000 0.929 9 K CB -0.162 32.373 32.500 0.060 0.000 0.714 9 K HN 0.067 nan 8.250 nan 0.000 0.440 10 V N 0.869 120.808 119.914 0.042 0.000 2.427 10 V HA -0.199 3.921 4.120 -0.001 0.000 0.248 10 V C 2.254 178.358 176.094 0.017 0.000 1.051 10 V CA 1.792 64.107 62.300 0.024 0.000 1.048 10 V CB -0.448 31.386 31.823 0.018 0.000 0.666 10 V HN 0.452 nan 8.190 nan 0.000 0.456 11 A N -0.759 122.068 122.820 0.011 0.000 1.908 11 A HA -0.296 4.023 4.320 -0.001 0.000 0.218 11 A C 2.182 179.773 177.584 0.012 0.000 1.181 11 A CA 1.964 54.000 52.037 -0.001 0.000 0.627 11 A CB -0.449 18.530 19.000 -0.034 0.000 0.818 11 A HN 0.608 nan 8.150 nan 0.000 0.445 12 Q N -0.918 118.899 119.800 0.027 0.000 2.119 12 Q HA -0.118 4.222 4.340 -0.001 0.000 0.201 12 Q C 2.346 178.357 176.000 0.018 0.000 0.972 12 Q CA 1.213 57.032 55.803 0.026 0.000 0.847 12 Q CB -0.132 28.628 28.738 0.037 0.000 0.903 12 Q HN 0.625 nan 8.270 nan 0.000 0.433 13 R N 0.143 120.654 120.500 0.019 0.000 2.092 13 R HA -0.067 4.273 4.340 -0.001 0.000 0.231 13 R C 2.274 178.581 176.300 0.012 0.000 1.119 13 R CA 0.992 57.101 56.100 0.014 0.000 0.970 13 R CB -0.310 29.999 30.300 0.015 0.000 0.864 13 R HN 0.174 nan 8.270 nan 0.000 0.440 14 A N 1.518 124.345 122.820 0.012 0.000 1.883 14 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 14 A C 1.856 179.445 177.584 0.008 0.000 1.186 14 A CA 1.706 53.749 52.037 0.010 0.000 0.624 14 A CB -0.831 18.175 19.000 0.010 0.000 0.822 14 A HN 0.408 nan 8.150 nan 0.000 0.444 15 N N -1.097 117.607 118.700 0.007 0.000 2.094 15 N HA -0.193 4.546 4.740 -0.001 0.000 0.191 15 N C 2.084 177.597 175.510 0.004 0.000 1.023 15 N CA 1.256 54.308 53.050 0.004 0.000 0.857 15 N CB -0.115 38.373 38.487 0.002 0.000 1.013 15 N HN 0.448 nan 8.380 nan 0.000 0.426 16 R N -0.023 120.481 120.500 0.006 0.000 2.081 16 R HA -0.039 4.301 4.340 -0.001 0.000 0.235 16 R C 2.087 178.390 176.300 0.005 0.000 1.131 16 R CA 0.918 57.021 56.100 0.005 0.000 0.960 16 R CB -0.142 30.162 30.300 0.007 0.000 0.856 16 R HN 0.284 nan 8.270 nan 0.000 0.436 17 M N 0.672 120.276 119.600 0.006 0.000 2.279 17 M HA -0.109 4.370 4.480 -0.001 0.000 0.264 17 M C 2.114 178.418 176.300 0.006 0.000 1.062 17 M CA 1.331 56.635 55.300 0.006 0.000 1.099 17 M CB -0.538 32.066 32.600 0.008 0.000 1.394 17 M HN 0.197 nan 8.290 nan 0.000 0.426 18 L N -0.749 120.478 121.223 0.006 0.000 2.012 18 L HA -0.308 4.031 4.340 -0.001 0.000 0.210 18 L C 2.420 179.292 176.870 0.003 0.000 1.073 18 L CA 1.837 56.681 54.840 0.006 0.000 0.748 18 L CB -1.141 40.922 42.059 0.006 0.000 0.891 18 L HN 0.367 nan 8.230 nan 0.000 0.431 19 N N -0.492 118.209 118.700 0.002 0.000 2.104 19 N HA -0.153 4.586 4.740 -0.001 0.000 0.190 19 N C 1.791 177.301 175.510 0.000 0.000 1.024 19 N CA 1.264 54.314 53.050 0.001 0.000 0.853 19 N CB -0.284 38.203 38.487 0.000 0.000 1.008 19 N HN 0.181 nan 8.380 nan 0.000 0.424 20 V N 0.668 120.583 119.914 0.001 0.000 2.407 20 V HA -0.089 4.031 4.120 -0.001 0.000 0.248 20 V C 2.386 178.480 176.094 0.000 0.000 1.055 20 V CA 1.459 63.760 62.300 0.000 0.000 1.049 20 V CB -0.464 31.360 31.823 0.002 0.000 0.662 20 V HN 0.459 nan 8.190 nan 0.000 0.455 21 L N -0.723 120.501 121.223 0.002 0.000 2.072 21 L HA -0.123 4.217 4.340 -0.001 0.000 0.205 21 L C 2.620 179.491 176.870 0.001 0.000 1.079 21 L CA 1.666 56.508 54.840 0.002 0.000 0.752 21 L CB -0.806 41.255 42.059 0.004 0.000 0.906 21 L HN 0.316 nan 8.230 nan 0.000 0.436 22 T N -0.631 113.923 114.554 0.000 0.000 2.759 22 T HA -0.203 4.146 4.350 -0.001 0.000 0.269 22 T C 1.705 176.403 174.700 -0.004 0.000 1.042 22 T CA 1.303 63.403 62.100 -0.002 0.000 1.140 22 T CB -0.120 68.747 68.868 -0.002 0.000 0.864 22 T HN 0.377 nan 8.240 nan 0.000 0.455 23 E N 0.506 120.704 120.200 -0.004 0.000 2.152 23 E HA -0.103 4.247 4.350 -0.001 0.000 0.192 23 E C 2.373 178.968 176.600 -0.008 0.000 0.983 23 E CA 0.541 56.938 56.400 -0.006 0.000 0.818 23 E CB -0.067 29.630 29.700 -0.006 0.000 0.758 23 E HN 0.473 nan 8.360 nan 0.000 0.467 24 Q N 0.719 120.515 119.800 -0.007 0.000 2.123 24 Q HA -0.108 4.231 4.340 -0.001 0.000 0.199 24 Q C 2.256 178.249 176.000 -0.011 0.000 0.966 24 Q CA 0.885 56.682 55.803 -0.010 0.000 0.845 24 Q CB 0.203 28.938 28.738 -0.006 0.000 0.907 24 Q HN 0.192 nan 8.270 nan 0.000 0.439 25 V N 0.547 120.459 119.914 -0.004 0.000 2.407 25 V HA -0.198 3.922 4.120 -0.001 0.000 0.245 25 V C 1.744 177.835 176.094 -0.004 0.000 1.041 25 V CA 1.602 63.904 62.300 0.003 0.000 1.040 25 V CB -0.165 31.663 31.823 0.008 0.000 0.671 25 V HN 0.395 nan 8.190 nan 0.000 0.455 26 Q N -0.369 119.426 119.800 -0.008 0.000 2.500 26 Q HA 0.017 4.357 4.340 -0.001 0.000 0.213 26 Q C 1.617 177.607 176.000 -0.017 0.000 0.974 26 Q CA 0.933 56.730 55.803 -0.011 0.000 0.918 26 Q CB -0.026 28.705 28.738 -0.010 0.000 0.980 26 Q HN 0.565 nan 8.270 nan 0.000 0.505 27 L N -0.111 121.098 121.223 -0.022 0.000 2.667 27 L HA 0.068 4.407 4.340 -0.001 0.000 0.232 27 L C 1.458 178.299 176.870 -0.049 0.000 1.138 27 L CA 0.188 55.011 54.840 -0.029 0.000 0.921 27 L CB 0.290 42.333 42.059 -0.026 0.000 1.180 27 L HN 0.207 nan 8.230 nan 0.000 0.487 28 Q N 0.158 119.922 119.800 -0.059 0.000 2.402 28 Q HA 0.062 4.402 4.340 -0.001 0.000 0.231 28 Q C 0.482 176.422 176.000 -0.101 0.000 0.888 28 Q CA 0.103 55.835 55.803 -0.119 0.000 0.938 28 Q CB 0.870 29.509 28.738 -0.165 0.000 1.086 28 Q HN 0.449 nan 8.270 nan 0.000 0.543 37 F N 2.654 122.613 119.950 0.015 0.000 2.623 37 F HA -0.093 4.434 4.527 -0.001 0.000 0.383 37 F C 1.125 176.914 175.800 -0.018 0.000 1.077 37 F CA 0.168 58.158 58.000 -0.017 0.000 1.268 37 F CB 0.241 39.195 39.000 -0.077 0.000 1.053 37 F HN 0.097 nan 8.300 nan 0.000 0.571 38 Y N 2.366 122.527 120.300 -0.232 0.000 2.457 38 Y HA 0.097 4.647 4.550 -0.000 0.000 0.292 38 Y C 1.077 176.682 175.900 -0.491 0.000 1.125 38 Y CA 0.316 58.239 58.100 -0.296 0.000 1.254 38 Y CB -0.803 37.541 38.460 -0.195 0.000 1.012 38 Y HN 0.589 nan 8.280 nan 0.000 0.555 39 Q N 2.378 120.918 119.800 -2.099 0.000 2.286 39 Q HA 0.396 4.735 4.340 -0.001 0.000 0.267 39 Q C -0.798 174.789 176.000 -0.688 0.000 1.028 39 Q CA -0.252 54.590 55.803 -1.602 0.000 0.901 39 Q CB 0.897 28.556 28.738 -1.799 0.000 1.183 39 Q HN 0.393 nan 8.270 nan 0.000 0.392 40 V N 1.349 121.019 119.914 -0.407 0.000 3.130 40 V HA 0.621 4.740 4.120 -0.001 0.000 0.310 40 V C -1.546 174.479 176.094 -0.116 0.000 1.158 40 V CA -1.026 61.206 62.300 -0.113 0.000 1.029 40 V CB 1.633 33.431 31.823 -0.042 0.000 1.057 40 V HN 0.687 nan 8.190 nan 0.000 0.436 41 Y N 0.712 120.984 120.300 -0.046 0.000 2.409 41 Y HA 0.806 5.355 4.550 -0.000 0.000 0.343 41 Y C 0.672 176.565 175.900 -0.012 0.000 0.973 41 Y CA -0.352 57.729 58.100 -0.032 0.000 1.064 41 Y CB 2.220 40.660 38.460 -0.035 0.000 1.207 41 Y HN 1.094 nan 8.280 nan 0.000 0.452 42 A N 2.778 125.682 122.820 0.141 0.000 2.407 42 A HA 0.176 4.496 4.320 -0.001 0.000 0.248 42 A C 1.415 179.038 177.584 0.066 0.000 1.082 42 A CA -0.341 51.752 52.037 0.092 0.000 0.785 42 A CB 0.562 19.595 19.000 0.055 0.000 1.020 42 A HN 1.041 nan 8.150 nan 0.000 0.489 43 K N 1.663 122.074 120.400 0.018 0.000 2.044 43 K HA -0.197 4.122 4.320 -0.001 0.000 0.210 43 K C 1.923 178.468 176.600 -0.091 0.000 1.049 43 K CA 1.983 58.200 56.287 -0.117 0.000 0.927 43 K CB -0.341 32.022 32.500 -0.228 0.000 0.713 43 K HN 0.790 nan 8.250 nan 0.000 0.443 44 A N 0.589 123.385 122.820 -0.040 0.000 2.024 44 A HA -0.098 4.221 4.320 -0.001 0.000 0.220 44 A C 2.203 179.779 177.584 -0.012 0.000 1.164 44 A CA 1.797 53.815 52.037 -0.032 0.000 0.643 44 A CB -0.729 18.265 19.000 -0.011 0.000 0.806 44 A HN 0.511 nan 8.150 nan 0.000 0.451 45 A N -0.388 122.448 122.820 0.027 0.000 2.119 45 A HA 0.143 4.463 4.320 -0.001 0.000 0.217 45 A C 1.914 179.533 177.584 0.058 0.000 1.153 45 A CA 0.918 53.002 52.037 0.079 0.000 0.692 45 A CB -0.451 18.650 19.000 0.168 0.000 0.799 45 A HN 0.488 nan 8.150 nan 0.000 0.458 46 L N -1.059 120.140 121.223 -0.039 0.000 2.275 46 L HA -0.149 4.191 4.340 -0.001 0.000 0.215 46 L C 2.902 179.701 176.870 -0.118 0.000 1.119 46 L CA 0.939 55.692 54.840 -0.145 0.000 0.790 46 L CB -0.746 41.172 42.059 -0.236 0.000 0.919 46 L HN 0.445 nan 8.230 nan 0.000 0.443 47 A N 0.436 123.208 122.820 -0.079 0.000 2.019 47 A HA -0.197 4.123 4.320 -0.001 0.000 0.219 47 A C 2.273 179.834 177.584 -0.039 0.000 1.164 47 A CA 1.374 53.373 52.037 -0.064 0.000 0.644 47 A CB -0.307 18.664 19.000 -0.048 0.000 0.805 47 A HN 0.320 nan 8.150 nan 0.000 0.449 48 K N -0.675 119.716 120.400 -0.016 0.000 2.365 48 K HA 0.117 4.437 4.320 -0.001 0.000 0.199 48 K C 0.034 176.621 176.600 -0.022 0.000 1.045 48 K CA 0.086 56.376 56.287 0.006 0.000 0.962 48 K CB -0.239 32.288 32.500 0.046 0.000 0.759 48 K HN 0.464 nan 8.250 nan 0.000 0.469 49 L N 1.834 123.025 121.223 -0.054 0.000 2.439 49 L HA 0.194 4.533 4.340 -0.001 0.000 0.261 49 L C -2.169 174.650 176.870 -0.085 0.000 1.153 49 L CA -2.443 52.343 54.840 -0.090 0.000 0.808 49 L CB 0.039 42.064 42.059 -0.057 0.000 1.126 49 L HN -0.150 nan 8.230 nan 0.000 0.460 50 P HA 0.056 nan 4.420 nan 0.000 0.265 50 P C 0.019 177.370 177.300 0.085 0.000 1.193 50 P CA -0.152 62.905 63.100 -0.071 0.000 0.765 50 P CB 0.581 32.199 31.700 -0.136 0.000 0.823 51 L N -0.382 120.876 121.223 0.058 0.000 5.174 51 L HA -0.228 4.111 4.340 -0.001 0.000 0.420 51 L C 0.089 176.988 176.870 0.048 0.000 0.973 51 L CA 1.153 56.045 54.840 0.087 0.000 1.381 51 L CB -2.313 39.850 42.059 0.174 0.000 1.819 51 L HN 0.429 nan 8.230 nan 0.000 0.645 52 L N -0.377 120.844 121.223 -0.004 0.000 2.331 52 L HA 0.713 5.053 4.340 -0.001 0.000 0.275 52 L C 0.770 177.599 176.870 -0.068 0.000 1.022 52 L CA 0.074 54.864 54.840 -0.083 0.000 0.812 52 L CB 1.864 43.809 42.059 -0.191 0.000 1.257 52 L HN 0.262 nan 8.230 nan 0.000 0.435 53 T N -2.244 112.266 114.554 -0.072 0.000 2.901 53 T HA 0.418 4.767 4.350 -0.001 0.000 0.293 53 T C 0.813 175.470 174.700 -0.071 0.000 1.084 53 T CA -0.927 61.138 62.100 -0.059 0.000 1.008 53 T CB 2.009 70.850 68.868 -0.045 0.000 1.170 53 T HN 0.499 nan 8.240 nan 0.000 0.509 54 R N 0.272 120.736 120.500 -0.060 0.000 2.096 54 R HA -0.114 4.226 4.340 -0.001 0.000 0.240 54 R C 2.633 178.896 176.300 -0.063 0.000 1.139 54 R CA 1.759 57.820 56.100 -0.065 0.000 0.952 54 R CB -0.909 29.363 30.300 -0.047 0.000 0.854 54 R HN 0.810 nan 8.270 nan 0.000 0.436 55 A N 2.124 124.915 122.820 -0.049 0.000 1.873 55 A HA -0.209 4.111 4.320 -0.001 0.000 0.215 55 A C 1.785 179.356 177.584 -0.022 0.000 1.186 55 A CA 1.827 53.841 52.037 -0.038 0.000 0.616 55 A CB -0.630 18.340 19.000 -0.049 0.000 0.823 55 A HN 0.532 nan 8.150 nan 0.000 0.442 56 N N -0.055 118.625 118.700 -0.034 0.000 2.396 56 N HA -0.057 4.683 4.740 -0.001 0.000 0.180 56 N C 1.110 176.616 175.510 -0.006 0.000 1.028 56 N CA 1.562 54.614 53.050 0.003 0.000 0.893 56 N CB -0.695 37.785 38.487 -0.011 0.000 0.967 56 N HN 0.192 nan 8.380 nan 0.000 0.440 57 V N 0.942 120.805 119.914 -0.085 0.000 2.379 57 V HA -0.152 3.967 4.120 -0.001 0.000 0.245 57 V C 1.594 177.581 176.094 -0.179 0.000 1.044 57 V CA 1.873 64.073 62.300 -0.167 0.000 1.036 57 V CB -0.560 31.134 31.823 -0.215 0.000 0.664 57 V HN 0.216 nan 8.190 nan 0.000 0.453 58 D N -1.101 119.224 120.400 -0.124 0.000 2.144 58 D HA -0.184 4.456 4.640 -0.001 0.000 0.199 58 D C 1.889 178.163 176.300 -0.044 0.000 0.984 58 D CA 1.306 55.235 54.000 -0.118 0.000 0.834 58 D CB -0.225 40.538 40.800 -0.062 0.000 0.955 58 D HN 0.529 nan 8.370 nan 0.000 0.465 59 Y N 1.560 121.798 120.300 -0.103 0.000 2.114 59 Y HA -0.161 4.389 4.550 -0.001 0.000 0.284 59 Y C 2.300 178.158 175.900 -0.070 0.000 1.143 59 Y CA 1.716 59.779 58.100 -0.061 0.000 1.135 59 Y CB -0.536 37.904 38.460 -0.032 0.000 0.980 59 Y HN -0.050 nan 8.280 nan 0.000 0.499 60 A N -0.849 121.958 122.820 -0.022 0.000 1.902 60 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 60 A C 2.389 179.777 177.584 -0.327 0.000 1.181 60 A CA 1.940 53.877 52.037 -0.165 0.000 0.623 60 A CB -1.339 17.634 19.000 -0.044 0.000 0.818 60 A HN 0.341 nan 8.150 nan 0.000 0.443 61 V N 0.946 120.686 119.914 -0.289 0.000 2.295 61 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 61 V C 3.061 179.058 176.094 -0.162 0.000 1.049 61 V CA 2.529 64.630 62.300 -0.333 0.000 1.024 61 V CB -0.878 30.560 31.823 -0.642 0.000 0.648 61 V HN 0.831 nan 8.190 nan 0.000 0.447 62 S N -0.541 115.057 115.700 -0.171 0.000 2.399 62 S HA -0.220 4.250 4.470 -0.001 0.000 0.231 62 S C 1.790 176.309 174.600 -0.134 0.000 1.022 62 S CA 1.591 59.730 58.200 -0.103 0.000 0.983 62 S CB -0.458 62.690 63.200 -0.088 0.000 0.803 62 S HN 0.714 nan 8.310 nan 0.000 0.480 63 E N 0.876 120.923 120.200 -0.255 0.000 2.072 63 E HA -0.019 4.330 4.350 -0.001 0.000 0.191 63 E C 2.120 178.611 176.600 -0.182 0.000 0.985 63 E CA 1.301 57.560 56.400 -0.235 0.000 0.801 63 E CB -0.267 29.273 29.700 -0.267 0.000 0.750 63 E HN 0.581 nan 8.360 nan 0.000 0.452 64 M N 0.498 119.920 119.600 -0.297 0.000 2.132 64 M HA -0.164 4.316 4.480 -0.001 0.000 0.263 64 M C 1.988 178.302 176.300 0.023 0.000 1.065 64 M CA 1.451 56.622 55.300 -0.214 0.000 1.122 64 M CB -0.065 32.307 32.600 -0.380 0.000 1.365 64 M HN 0.028 nan 8.290 nan 0.000 0.411 65 E N -0.030 120.237 120.200 0.111 0.000 2.106 65 E HA -0.240 4.110 4.350 -0.001 0.000 0.192 65 E C 1.880 178.528 176.600 0.079 0.000 0.984 65 E CA 1.201 57.699 56.400 0.164 0.000 0.806 65 E CB -0.136 29.690 29.700 0.211 0.000 0.750 65 E HN 0.525 nan 8.360 nan 0.000 0.458 66 E N 1.467 121.687 120.200 0.032 0.000 2.077 66 E HA -0.252 4.097 4.350 -0.001 0.000 0.193 66 E C 1.985 178.599 176.600 0.025 0.000 0.989 66 E CA 1.260 57.671 56.400 0.018 0.000 0.800 66 E CB 0.062 29.757 29.700 -0.009 0.000 0.746 66 E HN -0.018 nan 8.360 nan 0.000 0.452 67 K N -1.336 119.080 120.400 0.028 0.000 2.283 67 K HA -0.071 4.249 4.320 -0.001 0.000 0.202 67 K C 1.001 177.628 176.600 0.045 0.000 1.048 67 K CA 1.195 57.506 56.287 0.039 0.000 0.948 67 K CB 0.154 32.685 32.500 0.052 0.000 0.742 67 K HN 0.320 nan 8.250 nan 0.000 0.458 68 G N -1.132 107.703 108.800 0.058 0.000 2.273 68 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.162 68 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.162 68 G C -0.487 174.441 174.900 0.045 0.000 1.006 68 G CA -0.187 44.939 45.100 0.044 0.000 0.704 68 G HN 0.283 nan 8.290 nan 0.000 0.487 69 Y N 1.391 121.643 120.300 -0.079 0.000 2.497 69 Y HA 0.439 4.989 4.550 -0.001 0.000 0.334 69 Y C 0.271 176.074 175.900 -0.163 0.000 1.199 69 Y CA 0.241 58.238 58.100 -0.172 0.000 1.425 69 Y CB 1.076 39.364 38.460 -0.288 0.000 1.291 69 Y HN 0.092 nan 8.280 nan 0.000 0.562 70 V N 7.787 127.465 119.914 -0.393 0.000 2.376 70 V HA 0.230 4.350 4.120 -0.001 0.000 0.287 70 V C -0.586 175.393 176.094 -0.192 0.000 1.015 70 V CA -0.958 61.253 62.300 -0.148 0.000 0.834 70 V CB 0.487 32.231 31.823 -0.131 0.000 1.001 70 V HN 0.555 nan 8.190 nan 0.000 0.428 71 F N 1.941 122.033 119.950 0.235 0.000 2.410 71 F HA 0.346 4.873 4.527 -0.001 0.000 0.334 71 F C 1.001 176.892 175.800 0.150 0.000 1.134 71 F CA -0.243 57.935 58.000 0.296 0.000 1.227 71 F CB 0.543 39.822 39.000 0.466 0.000 1.194 71 F HN 0.445 nan 8.300 nan 0.000 0.571 72 D N 2.302 122.899 120.400 0.329 0.000 2.382 72 D HA 0.242 4.881 4.640 -0.001 0.000 0.245 72 D C -0.296 176.103 176.300 0.165 0.000 1.120 72 D CA 0.240 54.348 54.000 0.179 0.000 0.890 72 D CB 0.743 41.632 40.800 0.149 0.000 1.201 72 D HN 0.375 nan 8.370 nan 0.000 0.433 73 K N 1.630 122.065 120.400 0.059 0.000 2.482 73 K HA 0.585 4.905 4.320 -0.001 0.000 0.257 73 K C -0.361 176.235 176.600 -0.007 0.000 0.969 73 K CA -0.856 55.423 56.287 -0.014 0.000 0.842 73 K CB 2.637 35.067 32.500 -0.118 0.000 1.359 73 K HN 0.170 nan 8.250 nan 0.000 0.441 74 R N 1.642 122.132 120.500 -0.017 0.000 2.584 74 R HA 0.317 4.656 4.340 -0.001 0.000 0.276 74 R C -2.812 173.477 176.300 -0.018 0.000 1.046 74 R CA -2.005 54.090 56.100 -0.008 0.000 0.906 74 R CB 2.094 32.399 30.300 0.008 0.000 1.215 74 R HN 0.459 nan 8.270 nan 0.000 0.449 75 P HA 0.009 nan 4.420 nan 0.000 0.263 75 P C -0.789 176.504 177.300 -0.012 0.000 1.195 75 P CA 0.065 63.154 63.100 -0.018 0.000 0.762 75 P CB 0.788 32.480 31.700 -0.013 0.000 0.799 76 A N 3.665 126.476 122.820 -0.014 0.000 2.923 76 A HA 0.598 4.918 4.320 -0.001 0.000 0.343 76 A C 1.192 178.771 177.584 -0.007 0.000 1.199 76 A CA 0.130 52.163 52.037 -0.008 0.000 0.878 76 A CB -0.532 18.465 19.000 -0.005 0.000 1.104 76 A HN 0.763 nan 8.150 nan 0.000 0.483 77 G N 1.556 110.352 108.800 -0.007 0.000 3.274 77 G HA2 -0.390 3.570 3.960 -0.001 0.000 0.313 77 G HA3 -0.390 3.570 3.960 -0.001 0.000 0.313 77 G C 1.786 176.682 174.900 -0.008 0.000 1.295 77 G CA 1.459 46.556 45.100 -0.006 0.000 1.004 77 G HN 1.802 nan 8.290 nan 0.000 0.614 78 S N 0.244 115.940 115.700 -0.008 0.000 2.288 78 S HA 0.447 4.916 4.470 -0.001 0.000 0.191 78 S C 1.607 176.200 174.600 -0.013 0.000 1.028 78 S CA 1.568 59.763 58.200 -0.009 0.000 1.030 78 S CB -0.720 62.476 63.200 -0.007 0.000 0.932 78 S HN 1.850 nan 8.310 nan 0.000 0.463 79 S N 0.651 116.342 115.700 -0.014 0.000 2.585 79 S HA 0.430 4.900 4.470 -0.001 0.000 0.273 79 S C -0.271 174.311 174.600 -0.029 0.000 1.339 79 S CA -0.580 57.608 58.200 -0.021 0.000 1.028 79 S CB -0.086 63.103 63.200 -0.018 0.000 0.906 79 S HN 0.499 nan 8.310 nan 0.000 0.528 80 M N 3.551 123.123 119.600 -0.046 0.000 2.314 80 M HA 0.449 4.929 4.480 -0.001 0.000 0.342 80 M C -0.758 175.488 176.300 -0.091 0.000 1.171 80 M CA -0.334 54.929 55.300 -0.062 0.000 1.098 80 M CB 0.572 33.128 32.600 -0.074 0.000 1.559 80 M HN 0.507 nan 8.290 nan 0.000 0.459 81 K N 2.911 123.264 120.400 -0.079 0.000 2.340 81 K HA 0.359 4.679 4.320 -0.001 0.000 0.244 81 K C -1.528 175.021 176.600 -0.086 0.000 0.973 81 K CA -0.600 55.645 56.287 -0.071 0.000 0.828 81 K CB 1.177 33.682 32.500 0.008 0.000 1.226 81 K HN 0.565 nan 8.250 nan 0.000 0.437 82 Y N 0.294 120.590 120.300 -0.007 0.000 2.497 82 Y HA 0.195 4.745 4.550 -0.001 0.000 0.334 82 Y C 0.755 176.668 175.900 0.022 0.000 1.199 82 Y CA 0.113 58.214 58.100 0.002 0.000 1.425 82 Y CB 0.677 39.099 38.460 -0.064 0.000 1.291 82 Y HN 0.583 nan 8.280 nan 0.000 0.562 83 A N 5.527 128.468 122.820 0.202 0.000 2.842 83 A HA 0.424 4.744 4.320 -0.001 0.000 0.339 83 A C -0.614 177.080 177.584 0.184 0.000 1.177 83 A CA -0.853 51.270 52.037 0.143 0.000 0.797 83 A CB -0.167 18.883 19.000 0.085 0.000 1.094 83 A HN 0.590 nan 8.150 nan 0.000 0.474 84 M N 2.446 122.166 119.600 0.201 0.000 2.303 84 M HA 0.123 4.603 4.480 -0.001 0.000 0.350 84 M C 0.992 177.414 176.300 0.204 0.000 1.518 84 M CA 0.407 55.833 55.300 0.210 0.000 1.070 84 M CB -0.071 32.600 32.600 0.119 0.000 1.910 84 M HN 0.783 nan 8.290 nan 0.000 0.458 85 S N 2.435 118.252 115.700 0.194 0.000 2.681 85 S HA 0.403 4.873 4.470 -0.001 0.000 0.270 85 S C 1.164 175.865 174.600 0.169 0.000 1.209 85 S CA -0.807 57.493 58.200 0.166 0.000 0.988 85 S CB 1.140 64.429 63.200 0.149 0.000 1.006 85 S HN 0.520 nan 8.310 nan 0.000 0.558 86 I N 0.974 121.655 120.570 0.185 0.000 2.208 86 I HA -0.124 4.046 4.170 -0.001 0.000 0.245 86 I C 2.792 178.990 176.117 0.135 0.000 1.097 86 I CA 1.575 62.976 61.300 0.168 0.000 1.363 86 I CB -0.879 37.252 38.000 0.219 0.000 1.051 86 I HN 0.830 nan 8.210 nan 0.000 0.413 87 Q N 0.531 120.416 119.800 0.141 0.000 2.124 87 Q HA -0.192 4.147 4.340 -0.001 0.000 0.202 87 Q C 1.962 178.053 176.000 0.152 0.000 0.977 87 Q CA 1.691 57.573 55.803 0.132 0.000 0.850 87 Q CB -0.285 28.524 28.738 0.118 0.000 0.901 87 Q HN 0.442 nan 8.270 nan 0.000 0.429 88 N N -0.149 118.662 118.700 0.185 0.000 2.120 88 N HA -0.123 4.616 4.740 -0.001 0.000 0.188 88 N C 1.705 177.304 175.510 0.149 0.000 1.024 88 N CA 1.513 54.712 53.050 0.248 0.000 0.852 88 N CB -0.224 38.491 38.487 0.379 0.000 1.003 88 N HN 0.364 nan 8.380 nan 0.000 0.424 89 I N 0.768 121.381 120.570 0.071 0.000 2.202 89 I HA -0.190 3.979 4.170 -0.001 0.000 0.242 89 I C 2.031 178.182 176.117 0.058 0.000 1.091 89 I CA 0.765 62.041 61.300 -0.040 0.000 1.368 89 I CB -0.180 37.741 38.000 -0.131 0.000 1.058 89 I HN 0.033 nan 8.210 nan 0.000 0.410 90 I N 0.806 121.461 120.570 0.142 0.000 2.208 90 I HA -0.324 3.845 4.170 -0.001 0.000 0.245 90 I C 1.953 178.163 176.117 0.155 0.000 1.097 90 I CA 1.414 62.832 61.300 0.196 0.000 1.363 90 I CB -0.436 37.647 38.000 0.138 0.000 1.051 90 I HN 0.261 nan 8.210 nan 0.000 0.413 91 D N 0.646 121.102 120.400 0.092 0.000 2.178 91 D HA -0.093 4.547 4.640 -0.001 0.000 0.202 91 D C 2.232 178.529 176.300 -0.005 0.000 0.974 91 D CA 1.157 55.178 54.000 0.034 0.000 0.841 91 D CB -0.061 40.723 40.800 -0.028 0.000 0.953 91 D HN 0.360 nan 8.370 nan 0.000 0.478 92 I N -0.168 120.384 120.570 -0.029 0.000 2.252 92 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 92 I C 2.070 178.180 176.117 -0.011 0.000 1.102 92 I CA 0.878 62.133 61.300 -0.075 0.000 1.385 92 I CB -0.172 37.717 38.000 -0.184 0.000 1.064 92 I HN 0.003 nan 8.210 nan 0.000 0.414 93 Y N 0.769 121.075 120.300 0.009 0.000 2.181 93 Y HA -0.308 4.241 4.550 -0.001 0.000 0.288 93 Y C 2.713 178.627 175.900 0.024 0.000 1.146 93 Y CA 1.683 59.789 58.100 0.010 0.000 1.164 93 Y CB -0.139 38.319 38.460 -0.003 0.000 0.982 93 Y HN 0.217 nan 8.280 nan 0.000 0.515 94 E N -0.367 119.953 120.200 0.200 0.000 2.051 94 E HA -0.325 4.025 4.350 -0.001 0.000 0.192 94 E C 1.978 178.632 176.600 0.089 0.000 0.991 94 E CA 1.486 57.957 56.400 0.118 0.000 0.799 94 E CB -0.291 29.466 29.700 0.096 0.000 0.748 94 E HN 0.577 nan 8.360 nan 0.000 0.449 95 H N 0.422 119.497 119.070 0.008 0.000 2.390 95 H HA -0.031 4.525 4.556 -0.000 0.000 0.298 95 H C 1.553 176.886 175.328 0.009 0.000 1.106 95 H CA 1.864 57.903 56.048 -0.015 0.000 1.297 95 H CB 0.129 29.853 29.762 -0.062 0.000 1.375 95 H HN 0.012 nan 8.280 nan 0.000 0.509 96 R N -0.490 120.060 120.500 0.083 0.000 2.325 96 R HA 0.082 4.422 4.340 -0.001 0.000 0.214 96 R C 0.847 177.163 176.300 0.026 0.000 0.961 96 R CA 0.503 56.635 56.100 0.054 0.000 1.086 96 R CB 0.201 30.562 30.300 0.101 0.000 1.037 96 R HN 0.603 nan 8.270 nan 0.000 0.493 97 G N 0.732 109.534 108.800 0.003 0.000 2.153 97 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.252 97 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.252 97 G C 0.132 175.048 174.900 0.028 0.000 0.994 97 G CA 0.070 45.171 45.100 0.002 0.000 0.698 97 G HN 0.175 nan 8.290 nan 0.000 0.521 98 V N 2.900 122.854 119.914 0.066 0.000 2.432 98 V HA 0.395 4.514 4.120 -0.001 0.000 0.271 98 V C -0.665 175.439 176.094 0.018 0.000 1.046 98 V CA -1.162 61.167 62.300 0.049 0.000 0.945 98 V CB 1.167 33.043 31.823 0.088 0.000 0.992 98 V HN 0.302 nan 8.190 nan 0.000 0.471 99 P HA 0.280 nan 4.420 nan 0.000 0.272 99 P C -0.636 176.661 177.300 -0.005 0.000 1.240 99 P CA -0.448 62.646 63.100 -0.010 0.000 0.791 99 P CB 1.114 32.797 31.700 -0.028 0.000 0.978 100 K N -0.031 120.376 120.400 0.012 0.000 2.168 100 K HA 0.193 4.512 4.320 -0.001 0.000 0.239 100 K C 1.151 177.809 176.600 0.096 0.000 0.999 100 K CA -0.546 55.771 56.287 0.050 0.000 0.900 100 K CB 0.473 33.006 32.500 0.056 0.000 1.111 100 K HN 0.342 nan 8.250 nan 0.000 0.452 101 Y N 2.140 122.456 120.300 0.026 0.000 2.128 101 Y HA -0.279 4.271 4.550 -0.000 0.000 0.284 101 Y C 2.268 178.186 175.900 0.031 0.000 1.154 101 Y CA 1.750 59.896 58.100 0.076 0.000 1.149 101 Y CB 0.175 38.716 38.460 0.136 0.000 0.976 101 Y HN 0.519 nan 8.280 nan 0.000 0.505 102 R N -0.144 120.434 120.500 0.131 0.000 2.293 102 R HA -0.147 4.193 4.340 -0.001 0.000 0.219 102 R C 0.792 177.055 176.300 -0.063 0.000 1.091 102 R CA 1.593 57.708 56.100 0.025 0.000 1.004 102 R CB -0.528 29.800 30.300 0.046 0.000 0.865 102 R HN 0.337 nan 8.270 nan 0.000 0.469 103 D N 1.414 121.766 120.400 -0.080 0.000 2.347 103 D HA -0.074 4.566 4.640 -0.001 0.000 0.215 103 D C 1.715 177.895 176.300 -0.200 0.000 0.976 103 D CA 0.952 54.888 54.000 -0.107 0.000 0.884 103 D CB 0.171 40.927 40.800 -0.073 0.000 0.915 103 D HN 0.622 nan 8.370 nan 0.000 0.526 104 R N -1.362 118.930 120.500 -0.346 0.000 2.369 104 R HA 0.097 4.437 4.340 -0.001 0.000 0.210 104 R C -0.207 175.595 176.300 -0.830 0.000 0.881 104 R CA -0.133 55.624 56.100 -0.571 0.000 1.031 104 R CB 0.235 30.123 30.300 -0.687 0.000 1.184 104 R HN -0.078 nan 8.270 nan 0.000 0.581 105 Y N 1.565 121.653 120.300 -0.353 0.000 2.350 105 Y HA 0.313 4.863 4.550 -0.000 0.000 0.338 105 Y C 0.561 176.354 175.900 -0.178 0.000 0.961 105 Y CA -1.356 56.557 58.100 -0.311 0.000 1.100 105 Y CB 2.450 40.610 38.460 -0.500 0.000 1.179 105 Y HN 0.092 nan 8.280 nan 0.000 0.454 106 S N 0.010 115.731 115.700 0.036 0.000 2.557 106 S HA 0.307 4.776 4.470 -0.001 0.000 0.223 106 S C 0.080 174.709 174.600 0.049 0.000 0.969 106 S CA -0.279 57.934 58.200 0.022 0.000 0.927 106 S CB 0.159 63.359 63.200 -0.001 0.000 0.806 106 S HN 0.703 nan 8.310 nan 0.000 0.489 107 E N 0.651 120.899 120.200 0.080 0.000 2.292 107 E HA 0.630 4.980 4.350 -0.001 0.000 0.272 107 E C -0.983 175.686 176.600 0.114 0.000 0.881 107 E CA -0.845 55.608 56.400 0.088 0.000 0.754 107 E CB 2.266 32.018 29.700 0.086 0.000 1.201 107 E HN 0.358 nan 8.360 nan 0.000 0.425 108 A N 2.845 125.739 122.820 0.123 0.000 2.540 108 A HA -0.004 4.316 4.320 -0.001 0.000 0.239 108 A C -1.015 176.692 177.584 0.204 0.000 1.061 108 A CA 0.555 52.686 52.037 0.157 0.000 0.758 108 A CB -0.083 19.025 19.000 0.180 0.000 0.991 108 A HN 0.638 nan 8.150 nan 0.000 0.502 109 Y N 2.537 122.891 120.300 0.090 0.000 2.326 109 Y HA 0.451 5.001 4.550 -0.001 0.000 0.337 109 Y C -0.153 175.889 175.900 0.237 0.000 1.023 109 Y CA -0.443 57.749 58.100 0.153 0.000 1.143 109 Y CB 1.334 39.914 38.460 0.199 0.000 1.183 109 Y HN 0.449 nan 8.280 nan 0.000 0.485 110 V N 8.155 128.005 119.914 -0.107 0.000 2.364 110 V HA 0.258 4.378 4.120 -0.001 0.000 0.272 110 V C -0.007 176.066 176.094 -0.036 0.000 1.036 110 V CA -0.488 61.792 62.300 -0.033 0.000 0.880 110 V CB 0.667 32.453 31.823 -0.062 0.000 0.991 110 V HN 0.600 nan 8.190 nan 0.000 0.460 111 I N 5.558 126.192 120.570 0.107 0.000 2.377 111 I HA 0.442 4.612 4.170 -0.001 0.000 0.293 111 I C -0.868 175.408 176.117 0.265 0.000 0.987 111 I CA -0.414 60.996 61.300 0.184 0.000 1.185 111 I CB 1.665 39.755 38.000 0.151 0.000 1.341 111 I HN 0.501 nan 8.210 nan 0.000 0.455 112 F N 7.982 128.004 119.950 0.119 0.000 2.513 112 F HA 0.531 5.058 4.527 -0.001 0.000 0.358 112 F C -0.628 175.275 175.800 0.172 0.000 1.118 112 F CA -1.339 56.721 58.000 0.101 0.000 1.037 112 F CB 0.754 39.794 39.000 0.066 0.000 1.276 112 F HN 0.186 nan 8.300 nan 0.000 0.446 113 I N 4.958 125.601 120.570 0.121 0.000 2.322 113 I HA 0.250 4.420 4.170 -0.001 0.000 0.292 113 I C 0.247 176.156 176.117 -0.346 0.000 1.060 113 I CA -0.087 61.225 61.300 0.020 0.000 1.309 113 I CB 0.741 38.817 38.000 0.127 0.000 1.415 113 I HN 0.536 nan 8.210 nan 0.000 0.492 114 S N 6.180 121.575 115.700 -0.508 0.000 2.570 114 S HA 0.686 5.155 4.470 -0.001 0.000 0.286 114 S C -0.995 173.261 174.600 -0.574 0.000 1.099 114 S CA -0.567 57.192 58.200 -0.735 0.000 0.913 114 S CB 1.817 64.231 63.200 -1.310 0.000 1.085 114 S HN 0.677 nan 8.310 nan 0.000 0.480 115 N N 2.761 120.992 118.700 -0.782 0.000 4.251 115 N HA 0.118 4.858 4.740 -0.001 0.000 0.189 115 N C -0.163 174.895 175.510 -0.753 0.000 1.037 115 N CA -0.391 51.988 53.050 -1.118 0.000 1.139 115 N CB 0.175 38.332 38.487 -0.550 0.000 1.614 115 N HN 0.575 nan 8.380 nan 0.000 0.802 116 L N 0.458 121.212 121.223 -0.782 0.000 2.265 116 L HA -0.031 4.309 4.340 -0.001 0.000 0.215 116 L C 0.849 177.620 176.870 -0.165 0.000 1.117 116 L CA 0.897 55.574 54.840 -0.272 0.000 0.782 116 L CB -0.206 41.813 42.059 -0.067 0.000 0.914 116 L HN 0.387 nan 8.230 nan 0.000 0.441 117 K N 1.341 121.626 120.400 -0.191 0.000 2.339 117 K HA 0.266 4.585 4.320 -0.001 0.000 0.286 117 K C 0.165 176.695 176.600 -0.116 0.000 1.050 117 K CA -0.042 56.178 56.287 -0.113 0.000 0.956 117 K CB 1.001 33.442 32.500 -0.099 0.000 0.990 117 K HN 0.012 nan 8.250 nan 0.000 0.475 118 G N 1.551 110.309 108.800 -0.071 0.000 2.504 118 G HA2 0.436 4.395 3.960 -0.001 0.000 0.288 118 G HA3 0.436 4.395 3.960 -0.001 0.000 0.288 118 G C 0.457 175.324 174.900 -0.055 0.000 1.182 118 G CA -0.389 44.676 45.100 -0.058 0.000 0.894 118 G HN 1.043 nan 8.290 nan 0.000 0.521 119 G N -1.731 107.041 108.800 -0.047 0.000 2.168 119 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.257 119 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.257 119 G C 0.976 175.831 174.900 -0.075 0.000 0.997 119 G CA 1.217 46.289 45.100 -0.046 0.000 0.708 119 G HN 1.933 nan 8.290 nan 0.000 0.520 120 V N -3.587 116.265 119.914 -0.104 0.000 3.649 120 V HA 0.658 4.777 4.120 -0.001 0.000 0.275 120 V C 1.379 177.371 176.094 -0.169 0.000 1.281 120 V CA 1.124 63.337 62.300 -0.144 0.000 1.143 120 V CB 0.303 32.022 31.823 -0.174 0.000 0.892 120 V HN 1.679 nan 8.190 nan 0.000 0.441 121 S N -0.464 115.153 115.700 -0.138 0.000 3.196 121 S HA -0.189 4.280 4.470 -0.001 0.000 0.275 121 S C 1.201 175.730 174.600 -0.118 0.000 1.317 121 S CA 1.120 59.228 58.200 -0.153 0.000 0.915 121 S CB -1.620 61.457 63.200 -0.204 0.000 1.138 121 S HN 0.830 nan 8.310 nan 0.000 0.690 122 K N 0.014 120.357 120.400 -0.095 0.000 2.009 122 K HA -0.101 4.219 4.320 -0.001 0.000 0.210 122 K C 2.028 178.599 176.600 -0.048 0.000 1.049 122 K CA 2.027 58.280 56.287 -0.056 0.000 0.929 122 K CB -0.457 32.006 32.500 -0.062 0.000 0.714 122 K HN 0.524 nan 8.250 nan 0.000 0.440 123 T N 1.089 115.610 114.554 -0.055 0.000 2.737 123 T HA -0.098 4.252 4.350 -0.001 0.000 0.265 123 T C 2.076 176.635 174.700 -0.236 0.000 1.038 123 T CA 1.258 63.314 62.100 -0.074 0.000 1.144 123 T CB -0.187 68.695 68.868 0.025 0.000 0.866 123 T HN -0.056 nan 8.240 nan 0.000 0.434 124 V N 2.307 122.033 119.914 -0.312 0.000 2.343 124 V HA -0.174 3.946 4.120 -0.001 0.000 0.247 124 V C 2.848 178.731 176.094 -0.352 0.000 1.051 124 V CA 2.017 64.036 62.300 -0.468 0.000 1.036 124 V CB -0.966 30.608 31.823 -0.414 0.000 0.654 124 V HN 0.669 nan 8.190 nan 0.000 0.451 125 S N -0.713 114.830 115.700 -0.261 0.000 2.383 125 S HA -0.204 4.266 4.470 -0.001 0.000 0.227 125 S C 1.946 176.482 174.600 -0.106 0.000 1.026 125 S CA 1.831 59.901 58.200 -0.217 0.000 0.981 125 S CB -0.683 62.447 63.200 -0.117 0.000 0.818 125 S HN 0.548 nan 8.310 nan 0.000 0.472 126 T N 2.846 117.341 114.554 -0.098 0.000 2.674 126 T HA -0.075 4.275 4.350 -0.001 0.000 0.265 126 T C 2.042 176.666 174.700 -0.126 0.000 1.039 126 T CA 1.967 64.020 62.100 -0.079 0.000 1.150 126 T CB -0.753 68.091 68.868 -0.040 0.000 0.864 126 T HN 0.573 nan 8.240 nan 0.000 0.427 127 V N -0.009 119.787 119.914 -0.197 0.000 2.667 127 V HA -0.036 4.084 4.120 -0.001 0.000 0.252 127 V C 2.332 178.290 176.094 -0.227 0.000 1.065 127 V CA 1.588 63.734 62.300 -0.256 0.000 1.083 127 V CB -0.977 30.654 31.823 -0.321 0.000 0.692 127 V HN 0.295 nan 8.190 nan 0.000 0.468 128 S N 0.922 116.527 115.700 -0.158 0.000 2.371 128 S HA -0.033 4.436 4.470 -0.001 0.000 0.224 128 S C 1.787 176.405 174.600 0.029 0.000 1.029 128 S CA 1.698 59.886 58.200 -0.021 0.000 0.978 128 S CB -0.427 62.771 63.200 -0.002 0.000 0.833 128 S HN 0.561 nan 8.310 nan 0.000 0.466 129 L N 2.096 123.317 121.223 -0.003 0.000 2.046 129 L HA -0.027 4.312 4.340 -0.001 0.000 0.208 129 L C 2.326 179.161 176.870 -0.059 0.000 1.077 129 L CA 1.896 56.712 54.840 -0.040 0.000 0.747 129 L CB -1.071 40.909 42.059 -0.131 0.000 0.896 129 L HN 0.243 nan 8.230 nan 0.000 0.432 130 A N -1.395 121.388 122.820 -0.062 0.000 1.858 130 A HA -0.253 4.067 4.320 -0.001 0.000 0.216 130 A C 2.231 179.869 177.584 0.089 0.000 1.190 130 A CA 1.935 53.961 52.037 -0.020 0.000 0.617 130 A CB -1.109 17.853 19.000 -0.063 0.000 0.827 130 A HN 0.705 nan 8.150 nan 0.000 0.443 131 H N -1.126 117.937 119.070 -0.012 0.000 2.357 131 H HA 0.028 4.584 4.556 -0.001 0.000 0.301 131 H C 2.486 177.815 175.328 0.003 0.000 1.082 131 H CA 0.637 56.671 56.048 -0.024 0.000 1.342 131 H CB 0.057 29.807 29.762 -0.020 0.000 1.389 131 H HN 0.564 nan 8.280 nan 0.000 0.511 132 A N 0.792 123.707 122.820 0.158 0.000 1.969 132 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 132 A C 2.340 179.986 177.584 0.102 0.000 1.169 132 A CA 1.011 53.120 52.037 0.120 0.000 0.635 132 A CB -0.401 18.675 19.000 0.126 0.000 0.810 132 A HN 0.289 nan 8.150 nan 0.000 0.445 133 M N -1.510 118.116 119.600 0.043 0.000 2.099 133 M HA -0.106 4.374 4.480 -0.001 0.000 0.262 133 M C 2.446 178.753 176.300 0.012 0.000 1.067 133 M CA 1.141 56.431 55.300 -0.017 0.000 1.124 133 M CB -0.371 32.189 32.600 -0.067 0.000 1.353 133 M HN 0.317 nan 8.290 nan 0.000 0.410 134 R N 0.627 121.159 120.500 0.054 0.000 2.097 134 R HA -0.132 4.208 4.340 -0.001 0.000 0.236 134 R C 1.637 177.975 176.300 0.063 0.000 1.135 134 R CA 2.148 58.282 56.100 0.057 0.000 0.934 134 R CB -0.584 29.749 30.300 0.054 0.000 0.846 134 R HN 0.390 nan 8.270 nan 0.000 0.431 135 A N 0.410 123.280 122.820 0.083 0.000 2.379 135 A HA 0.027 4.347 4.320 -0.001 0.000 0.236 135 A C 0.266 177.946 177.584 0.161 0.000 1.272 135 A CA -0.379 51.740 52.037 0.137 0.000 0.886 135 A CB -0.407 18.693 19.000 0.168 0.000 0.962 135 A HN 0.309 nan 8.150 nan 0.000 0.504 136 H N 1.154 120.252 119.070 0.047 0.000 2.964 136 H HA 0.074 4.629 4.556 -0.001 0.000 0.328 136 H C -1.755 173.632 175.328 0.098 0.000 1.030 136 H CA -1.247 54.831 56.048 0.050 0.000 1.445 136 H CB 1.091 30.832 29.762 -0.036 0.000 1.449 136 H HN 0.042 nan 8.280 nan 0.000 0.581 137 P HA -0.168 nan 4.420 nan 0.000 0.216 137 P C 0.654 178.153 177.300 0.332 0.000 1.154 137 P CA 1.649 64.936 63.100 0.312 0.000 0.865 137 P CB 0.066 31.964 31.700 0.329 0.000 0.789 138 H N -2.144 117.137 119.070 0.351 0.000 2.526 138 H HA 0.235 4.790 4.556 -0.001 0.000 0.274 138 H C 1.221 176.480 175.328 -0.116 0.000 0.999 138 H CA 0.268 56.368 56.048 0.087 0.000 1.157 138 H CB 0.108 29.888 29.762 0.029 0.000 1.407 138 H HN 0.200 nan 8.280 nan 0.000 0.568 139 L N 0.226 121.448 121.223 -0.002 0.000 3.086 139 L HA 0.102 4.442 4.340 -0.001 0.000 0.274 139 L C 1.685 178.468 176.870 -0.145 0.000 1.184 139 L CA 0.082 54.787 54.840 -0.226 0.000 1.002 139 L CB 0.482 42.292 42.059 -0.414 0.000 1.383 139 L HN 0.184 nan 8.230 nan 0.000 0.582 140 L N 0.556 121.755 121.223 -0.040 0.000 2.079 140 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 140 L C 2.729 179.532 176.870 -0.113 0.000 1.081 140 L CA 1.791 56.633 54.840 0.004 0.000 0.752 140 L CB -0.517 41.618 42.059 0.127 0.000 0.896 140 L HN 0.493 nan 8.230 nan 0.000 0.433 141 M N -1.783 117.549 119.600 -0.446 0.000 2.446 141 M HA -0.135 4.345 4.480 -0.001 0.000 0.263 141 M C 1.607 177.746 176.300 -0.269 0.000 1.066 141 M CA 1.526 56.395 55.300 -0.718 0.000 1.087 141 M CB -0.426 31.437 32.600 -1.228 0.000 1.406 141 M HN -0.032 nan 8.290 nan 0.000 0.459 142 E N 1.283 121.383 120.200 -0.168 0.000 2.285 142 E HA -0.081 4.269 4.350 -0.001 0.000 0.194 142 E C 0.059 176.679 176.600 0.032 0.000 0.997 142 E CA 0.624 57.008 56.400 -0.026 0.000 0.845 142 E CB -0.219 29.420 29.700 -0.101 0.000 0.782 142 E HN 0.569 nan 8.360 nan 0.000 0.491 143 D N 0.034 120.437 120.400 0.005 0.000 2.735 143 D HA -0.192 4.448 4.640 -0.001 0.000 0.235 143 D C -1.187 175.151 176.300 0.063 0.000 1.175 143 D CA 0.100 54.127 54.000 0.046 0.000 0.683 143 D CB -0.892 39.943 40.800 0.059 0.000 1.008 143 D HN 0.007 nan 8.370 nan 0.000 0.416 144 L N 1.199 122.452 121.223 0.049 0.000 2.455 144 L HA 0.226 4.566 4.340 -0.001 0.000 0.272 144 L C 1.217 178.159 176.870 0.121 0.000 1.174 144 L CA 0.725 55.611 54.840 0.076 0.000 0.869 144 L CB 0.524 42.633 42.059 0.083 0.000 1.130 144 L HN 0.121 nan 8.230 nan 0.000 0.474 145 R N 5.136 125.724 120.500 0.147 0.000 2.229 145 R HA 0.647 4.987 4.340 -0.001 0.000 0.332 145 R C -0.802 175.725 176.300 0.378 0.000 0.989 145 R CA -0.336 55.890 56.100 0.209 0.000 0.842 145 R CB 1.098 31.453 30.300 0.091 0.000 1.119 145 R HN 0.505 nan 8.270 nan 0.000 0.456 146 I N 4.043 124.849 120.570 0.393 0.000 2.498 146 I HA 0.327 4.497 4.170 -0.001 0.000 0.290 146 I C -1.123 175.043 176.117 0.081 0.000 1.032 146 I CA -1.166 60.307 61.300 0.288 0.000 1.073 146 I CB 2.071 40.201 38.000 0.218 0.000 1.251 146 I HN 0.320 nan 8.210 nan 0.000 0.426 147 L N 7.583 128.673 121.223 -0.222 0.000 2.341 147 L HA 0.664 5.003 4.340 -0.001 0.000 0.278 147 L C -1.125 175.626 176.870 -0.199 0.000 1.005 147 L CA -0.440 54.128 54.840 -0.453 0.000 0.818 147 L CB 1.908 43.299 42.059 -1.112 0.000 1.259 147 L HN 0.325 nan 8.230 nan 0.000 0.418 148 V N 6.579 126.416 119.914 -0.127 0.000 2.384 148 V HA 0.450 4.570 4.120 -0.001 0.000 0.287 148 V C 0.085 176.132 176.094 -0.077 0.000 1.020 148 V CA -0.386 61.869 62.300 -0.076 0.000 0.850 148 V CB 1.447 33.240 31.823 -0.050 0.000 0.987 148 V HN 0.610 nan 8.190 nan 0.000 0.436 149 I N 4.031 124.554 120.570 -0.078 0.000 2.312 149 I HA 0.309 4.478 4.170 -0.001 0.000 0.290 149 I C -0.279 175.794 176.117 -0.073 0.000 1.008 149 I CA -0.257 60.992 61.300 -0.085 0.000 1.226 149 I CB 1.372 39.305 38.000 -0.112 0.000 1.371 149 I HN 0.537 nan 8.210 nan 0.000 0.468 150 D N 6.745 127.110 120.400 -0.060 0.000 2.280 150 D HA 0.211 4.851 4.640 -0.001 0.000 0.243 150 D C -0.088 176.146 176.300 -0.109 0.000 1.129 150 D CA -0.163 53.809 54.000 -0.047 0.000 0.848 150 D CB 1.596 42.390 40.800 -0.011 0.000 1.107 150 D HN 0.233 nan 8.370 nan 0.000 0.471 151 L N 3.590 124.740 121.223 -0.122 0.000 3.122 151 L HA 0.265 4.605 4.340 -0.001 0.000 0.274 151 L C -0.448 176.378 176.870 -0.072 0.000 1.222 151 L CA -0.092 54.596 54.840 -0.253 0.000 1.028 151 L CB 0.111 41.975 42.059 -0.325 0.000 1.386 151 L HN 0.328 nan 8.230 nan 0.000 0.578 152 D N -0.570 119.838 120.400 0.013 0.000 2.329 152 D HA 0.296 4.935 4.640 -0.001 0.000 0.232 152 D C -1.840 174.504 176.300 0.073 0.000 1.088 152 D CA -2.195 51.857 54.000 0.087 0.000 0.835 152 D CB 2.353 43.203 40.800 0.083 0.000 1.078 152 D HN -0.083 nan 8.370 nan 0.000 0.495 153 P HA -0.136 nan 4.420 nan 0.000 0.219 153 P C 1.026 178.349 177.300 0.038 0.000 1.146 153 P CA 0.905 64.052 63.100 0.079 0.000 0.808 153 P CB 0.342 32.088 31.700 0.077 0.000 0.779 154 Q N -0.527 119.294 119.800 0.035 0.000 2.437 154 Q HA -0.042 4.298 4.340 -0.001 0.000 0.210 154 Q C 1.062 177.077 176.000 0.025 0.000 0.972 154 Q CA 1.327 57.146 55.803 0.027 0.000 0.903 154 Q CB -0.969 27.793 28.738 0.040 0.000 0.967 154 Q HN 0.414 nan 8.270 nan 0.000 0.486 155 S N -1.435 114.284 115.700 0.032 0.000 3.581 155 S HA -0.216 4.254 4.470 -0.001 0.000 0.354 155 S C 0.951 175.574 174.600 0.038 0.000 1.059 155 S CA 0.704 58.917 58.200 0.022 0.000 1.060 155 S CB -2.142 61.050 63.200 -0.014 0.000 0.908 155 S HN 0.330 nan 8.310 nan 0.000 0.475 156 S N 1.379 117.151 115.700 0.121 0.000 2.368 156 S HA 0.089 4.558 4.470 -0.001 0.000 0.225 156 S C 2.419 177.236 174.600 0.362 0.000 1.030 156 S CA 1.148 59.510 58.200 0.269 0.000 0.999 156 S CB -0.799 62.611 63.200 0.350 0.000 0.844 156 S HN 1.259 nan 8.310 nan 0.000 0.459 157 A N 1.623 124.588 122.820 0.242 0.000 1.902 157 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 157 A C 2.335 180.029 177.584 0.183 0.000 1.181 157 A CA 2.019 54.188 52.037 0.220 0.000 0.623 157 A CB -1.440 17.617 19.000 0.095 0.000 0.818 157 A HN 0.462 nan 8.150 nan 0.000 0.443 158 T N 0.521 115.132 114.554 0.094 0.000 2.635 158 T HA -0.225 4.125 4.350 -0.001 0.000 0.267 158 T C 1.940 176.652 174.700 0.021 0.000 1.040 158 T CA 2.019 64.144 62.100 0.042 0.000 1.156 158 T CB -0.392 68.477 68.868 0.002 0.000 0.863 158 T HN 0.487 nan 8.240 nan 0.000 0.430 159 M N -0.394 119.166 119.600 -0.067 0.000 2.159 159 M HA 0.001 4.480 4.480 -0.001 0.000 0.263 159 M C 2.011 178.284 176.300 -0.045 0.000 1.063 159 M CA 1.627 56.778 55.300 -0.250 0.000 1.110 159 M CB -0.567 31.532 32.600 -0.836 0.000 1.374 159 M HN 0.188 nan 8.290 nan 0.000 0.411 160 F N 0.663 120.716 119.950 0.170 0.000 2.163 160 F HA -0.121 4.405 4.527 -0.001 0.000 0.297 160 F C 2.098 177.976 175.800 0.129 0.000 1.094 160 F CA 1.153 59.292 58.000 0.233 0.000 1.290 160 F CB -0.178 38.929 39.000 0.179 0.000 1.017 160 F HN -0.001 nan 8.300 nan 0.000 0.483 161 L N -0.903 120.474 121.223 0.257 0.000 2.240 161 L HA -0.038 4.302 4.340 -0.001 0.000 0.211 161 L C 1.406 178.379 176.870 0.172 0.000 1.106 161 L CA 0.369 55.309 54.840 0.167 0.000 0.793 161 L CB -0.613 41.493 42.059 0.078 0.000 0.927 161 L HN 0.102 nan 8.230 nan 0.000 0.446 162 S N -1.752 114.026 115.700 0.130 0.000 2.758 162 S HA 0.195 4.664 4.470 -0.001 0.000 0.292 162 S C -0.420 174.274 174.600 0.156 0.000 1.131 162 S CA -0.707 57.566 58.200 0.122 0.000 0.997 162 S CB 1.173 64.413 63.200 0.068 0.000 1.111 162 S HN 0.241 nan 8.310 nan 0.000 0.552 163 H N 0.533 119.619 119.070 0.027 0.000 2.488 163 H HA 0.355 4.911 4.556 -0.001 0.000 0.322 163 H C 1.000 176.282 175.328 -0.078 0.000 1.078 163 H CA -0.754 55.295 56.048 0.002 0.000 1.260 163 H CB 0.680 30.465 29.762 0.039 0.000 1.425 163 H HN 0.769 nan 8.280 nan 0.000 0.471 164 K N 2.517 122.911 120.400 -0.009 0.000 2.128 164 K HA -0.253 4.066 4.320 -0.001 0.000 0.220 164 K C 0.362 176.664 176.600 -0.495 0.000 1.049 164 K CA 1.683 57.757 56.287 -0.355 0.000 0.948 164 K CB -0.257 31.923 32.500 -0.534 0.000 0.742 164 K HN 0.744 nan 8.250 nan 0.000 0.465 165 H N -0.473 118.363 119.070 -0.390 0.000 2.640 165 H HA 0.246 4.801 4.556 -0.001 0.000 0.312 165 H C 0.767 175.944 175.328 -0.252 0.000 1.110 165 H CA -0.011 55.861 56.048 -0.294 0.000 1.098 165 H CB 0.527 30.114 29.762 -0.292 0.000 1.485 165 H HN 0.127 nan 8.280 nan 0.000 0.526 166 S N 0.113 115.735 115.700 -0.130 0.000 2.748 166 S HA 0.013 4.483 4.470 -0.001 0.000 0.241 166 S C 1.942 176.533 174.600 -0.015 0.000 1.064 166 S CA 0.147 58.323 58.200 -0.039 0.000 0.892 166 S CB 0.447 63.660 63.200 0.023 0.000 0.810 166 S HN 0.397 nan 8.310 nan 0.000 0.555 167 I N 0.237 120.792 120.570 -0.024 0.000 2.867 167 I HA 0.467 4.637 4.170 -0.001 0.000 0.265 167 I C 1.685 177.787 176.117 -0.025 0.000 1.162 167 I CA 0.689 61.977 61.300 -0.019 0.000 1.471 167 I CB -1.246 36.743 38.000 -0.019 0.000 1.123 167 I HN 0.329 nan 8.210 nan 0.000 0.440 168 G N 2.436 111.216 108.800 -0.033 0.000 2.698 168 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.337 168 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.337 168 G C 0.216 175.101 174.900 -0.025 0.000 1.196 168 G CA 0.869 45.956 45.100 -0.021 0.000 0.965 168 G HN 0.377 nan 8.290 nan 0.000 0.550 169 I N 1.838 122.398 120.570 -0.017 0.000 2.330 169 I HA 0.495 4.665 4.170 -0.001 0.000 0.289 169 I C 0.509 176.617 176.117 -0.015 0.000 1.001 169 I CA -0.824 60.468 61.300 -0.014 0.000 1.193 169 I CB 0.919 38.915 38.000 -0.007 0.000 1.345 169 I HN 0.245 nan 8.210 nan 0.000 0.461 170 V N 7.397 127.304 119.914 -0.013 0.000 2.439 170 V HA 0.391 4.511 4.120 -0.001 0.000 0.282 170 V C 0.874 176.965 176.094 -0.005 0.000 1.039 170 V CA -0.508 61.784 62.300 -0.013 0.000 0.913 170 V CB 1.376 33.194 31.823 -0.007 0.000 0.983 170 V HN 0.676 nan 8.190 nan 0.000 0.460 171 N N 2.537 121.224 118.700 -0.022 0.000 2.516 171 N HA 0.135 4.875 4.740 -0.001 0.000 0.197 171 N C 0.823 176.327 175.510 -0.010 0.000 1.064 171 N CA 0.488 53.531 53.050 -0.011 0.000 0.866 171 N CB 0.546 39.016 38.487 -0.027 0.000 1.255 171 N HN 0.698 nan 8.380 nan 0.000 0.447 172 A N 2.284 125.053 122.820 -0.085 0.000 2.671 172 A HA 0.391 4.711 4.320 -0.001 0.000 0.306 172 A C 0.638 178.287 177.584 0.109 0.000 1.473 172 A CA -0.269 51.681 52.037 -0.145 0.000 1.155 172 A CB -0.642 17.947 19.000 -0.686 0.000 1.123 172 A HN 0.252 nan 8.150 nan 0.000 0.545 173 T N -0.960 113.730 114.554 0.227 0.000 2.937 173 T HA 0.442 4.791 4.350 -0.001 0.000 0.283 173 T C 1.324 176.130 174.700 0.176 0.000 1.012 173 T CA 0.104 62.307 62.100 0.172 0.000 0.997 173 T CB 1.143 70.060 68.868 0.081 0.000 1.136 173 T HN 0.279 nan 8.240 nan 0.000 0.551 174 S N 0.640 116.357 115.700 0.029 0.000 2.370 174 S HA -0.094 4.376 4.470 -0.001 0.000 0.226 174 S C 2.483 177.006 174.600 -0.129 0.000 1.033 174 S CA 1.212 59.366 58.200 -0.078 0.000 1.011 174 S CB -1.059 62.048 63.200 -0.155 0.000 0.852 174 S HN 0.908 nan 8.310 nan 0.000 0.457 175 A N 1.459 124.181 122.820 -0.162 0.000 1.902 175 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 175 A C 2.205 179.832 177.584 0.072 0.000 1.181 175 A CA 1.223 53.192 52.037 -0.113 0.000 0.623 175 A CB -0.537 18.398 19.000 -0.108 0.000 0.818 175 A HN 0.343 nan 8.150 nan 0.000 0.443 176 Q N -0.545 119.312 119.800 0.096 0.000 2.084 176 Q HA -0.124 4.215 4.340 -0.001 0.000 0.202 176 Q C 2.465 178.473 176.000 0.013 0.000 0.978 176 Q CA 1.626 57.509 55.803 0.132 0.000 0.844 176 Q CB -0.708 28.189 28.738 0.265 0.000 0.898 176 Q HN 0.657 nan 8.270 nan 0.000 0.426 177 A N 0.623 123.334 122.820 -0.182 0.000 1.902 177 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 177 A C 2.204 179.635 177.584 -0.255 0.000 1.181 177 A CA 1.622 53.305 52.037 -0.589 0.000 0.623 177 A CB -0.530 17.974 19.000 -0.827 0.000 0.818 177 A HN 0.325 nan 8.150 nan 0.000 0.443 178 M N -0.742 118.798 119.600 -0.100 0.000 2.080 178 M HA -0.134 4.346 4.480 -0.001 0.000 0.260 178 M C 2.120 178.453 176.300 0.055 0.000 1.068 178 M CA 1.506 56.825 55.300 0.031 0.000 1.109 178 M CB -0.459 32.252 32.600 0.184 0.000 1.342 178 M HN 0.374 nan 8.290 nan 0.000 0.405 179 L N -0.686 120.566 121.223 0.049 0.000 2.072 179 L HA -0.185 4.154 4.340 -0.001 0.000 0.205 179 L C 2.473 179.302 176.870 -0.068 0.000 1.079 179 L CA 1.239 56.050 54.840 -0.048 0.000 0.752 179 L CB -0.547 41.442 42.059 -0.117 0.000 0.906 179 L HN 0.364 nan 8.230 nan 0.000 0.436 180 Q N -0.132 119.633 119.800 -0.059 0.000 2.224 180 Q HA -0.151 4.189 4.340 -0.001 0.000 0.203 180 Q C 0.252 176.238 176.000 -0.023 0.000 0.970 180 Q CA 0.445 56.234 55.803 -0.023 0.000 0.865 180 Q CB -0.051 28.703 28.738 0.026 0.000 0.922 180 Q HN 0.438 nan 8.270 nan 0.000 0.445 181 N N 0.406 119.069 118.700 -0.062 0.000 2.641 181 N HA -0.156 4.584 4.740 -0.001 0.000 0.267 181 N C -0.525 174.962 175.510 -0.038 0.000 1.087 181 N CA -0.104 52.917 53.050 -0.049 0.000 0.731 181 N CB -0.456 38.023 38.487 -0.014 0.000 0.886 181 N HN 0.130 nan 8.380 nan 0.000 0.547 182 V N -0.482 119.387 119.914 -0.075 0.000 3.463 182 V HA 0.720 4.840 4.120 -0.001 0.000 0.302 182 V C 0.990 177.078 176.094 -0.010 0.000 1.097 182 V CA -0.007 62.282 62.300 -0.019 0.000 1.003 182 V CB 1.480 33.314 31.823 0.019 0.000 1.229 182 V HN 0.437 nan 8.190 nan 0.000 0.444 183 S N -0.040 115.676 115.700 0.026 0.000 2.617 183 S HA 0.346 4.815 4.470 -0.001 0.000 0.269 183 S C 1.035 175.658 174.600 0.038 0.000 1.292 183 S CA 0.054 58.272 58.200 0.030 0.000 1.010 183 S CB 1.063 64.286 63.200 0.039 0.000 0.944 183 S HN 0.976 nan 8.310 nan 0.000 0.536 184 R N 0.796 121.318 120.500 0.036 0.000 2.113 184 R HA -0.217 4.123 4.340 -0.001 0.000 0.244 184 R C 1.579 177.919 176.300 0.066 0.000 1.142 184 R CA 2.357 58.486 56.100 0.048 0.000 0.953 184 R CB -0.612 29.714 30.300 0.042 0.000 0.860 184 R HN 0.833 nan 8.270 nan 0.000 0.438 185 E N 0.372 120.608 120.200 0.060 0.000 2.077 185 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 185 E C 1.915 178.571 176.600 0.094 0.000 0.989 185 E CA 1.758 58.198 56.400 0.066 0.000 0.800 185 E CB -0.074 29.656 29.700 0.051 0.000 0.746 185 E HN 0.525 nan 8.360 nan 0.000 0.452 186 E N 0.246 120.512 120.200 0.111 0.000 2.106 186 E HA -0.125 4.225 4.350 -0.001 0.000 0.192 186 E C 2.138 178.904 176.600 0.277 0.000 0.984 186 E CA 0.601 57.105 56.400 0.174 0.000 0.806 186 E CB -0.136 29.679 29.700 0.192 0.000 0.750 186 E HN 0.216 nan 8.360 nan 0.000 0.458 187 L N 0.680 122.028 121.223 0.208 0.000 1.989 187 L HA -0.238 4.102 4.340 -0.001 0.000 0.211 187 L C 2.523 179.539 176.870 0.243 0.000 1.071 187 L CA 1.164 56.137 54.840 0.222 0.000 0.749 187 L CB -0.443 41.659 42.059 0.072 0.000 0.890 187 L HN 0.177 nan 8.230 nan 0.000 0.431 188 L N -0.937 120.389 121.223 0.172 0.000 2.083 188 L HA -0.186 4.154 4.340 -0.001 0.000 0.209 188 L C 2.720 179.670 176.870 0.132 0.000 1.083 188 L CA 1.069 56.002 54.840 0.155 0.000 0.752 188 L CB -0.426 41.700 42.059 0.112 0.000 0.899 188 L HN 0.285 nan 8.230 nan 0.000 0.433 189 E N 0.093 120.364 120.200 0.119 0.000 2.086 189 E HA -0.114 4.235 4.350 -0.001 0.000 0.190 189 E C 1.650 178.282 176.600 0.053 0.000 0.975 189 E CA 1.031 57.478 56.400 0.079 0.000 0.813 189 E CB 0.345 30.083 29.700 0.063 0.000 0.768 189 E HN 0.561 nan 8.360 nan 0.000 0.457 190 E N -1.684 118.554 120.200 0.064 0.000 2.490 190 E HA 0.094 4.443 4.350 -0.001 0.000 0.209 190 E C 1.017 177.445 176.600 -0.288 0.000 0.971 190 E CA -0.110 56.225 56.400 -0.109 0.000 0.988 190 E CB 0.378 29.966 29.700 -0.187 0.000 1.029 190 E HN 0.108 nan 8.360 nan 0.000 0.496 191 F N 0.340 120.307 119.950 0.030 0.000 2.637 191 F HA 0.298 4.824 4.527 -0.001 0.000 0.284 191 F C 0.985 176.800 175.800 0.025 0.000 1.105 191 F CA -0.088 57.925 58.000 0.022 0.000 1.356 191 F CB 0.807 39.817 39.000 0.017 0.000 1.096 191 F HN -0.180 nan 8.300 nan 0.000 0.616 192 I N 0.981 121.676 120.570 0.207 0.000 2.396 192 I HA 0.341 4.511 4.170 -0.001 0.000 0.292 192 I C -0.633 175.548 176.117 0.107 0.000 0.999 192 I CA -0.651 60.737 61.300 0.147 0.000 1.310 192 I CB 1.435 39.538 38.000 0.172 0.000 1.404 192 I HN -0.369 nan 8.210 nan 0.000 0.496 193 V N 7.070 127.037 119.914 0.089 0.000 2.823 193 V HA 0.439 4.558 4.120 -0.001 0.000 0.312 193 V C -2.270 173.878 176.094 0.090 0.000 1.072 193 V CA -1.679 60.667 62.300 0.076 0.000 0.937 193 V CB 2.326 34.182 31.823 0.056 0.000 1.013 193 V HN 0.605 nan 8.190 nan 0.000 0.430 194 P HA 0.217 nan 4.420 nan 0.000 0.279 194 P C -0.354 177.009 177.300 0.104 0.000 1.239 194 P CA 0.044 63.205 63.100 0.101 0.000 0.789 194 P CB 1.387 33.142 31.700 0.092 0.000 0.933 195 S N 1.286 117.056 115.700 0.117 0.000 2.671 195 S HA 0.163 4.632 4.470 -0.001 0.000 0.272 195 S C 1.406 176.076 174.600 0.115 0.000 1.174 195 S CA -0.538 57.751 58.200 0.148 0.000 1.004 195 S CB -0.082 63.261 63.200 0.237 0.000 1.077 195 S HN 0.160 nan 8.310 nan 0.000 0.553 196 V N 0.258 120.246 119.914 0.123 0.000 2.594 196 V HA -0.003 4.117 4.120 -0.001 0.000 0.253 196 V C 0.646 176.655 176.094 -0.141 0.000 1.069 196 V CA 0.986 63.310 62.300 0.039 0.000 1.082 196 V CB -0.551 31.317 31.823 0.074 0.000 0.680 196 V HN 0.614 nan 8.190 nan 0.000 0.469 197 V N 3.096 122.816 119.914 -0.324 0.000 2.350 197 V HA 0.302 4.422 4.120 -0.001 0.000 0.276 197 V C -2.153 173.807 176.094 -0.224 0.000 1.028 197 V CA -1.952 59.976 62.300 -0.619 0.000 0.860 197 V CB 1.241 32.452 31.823 -1.020 0.000 0.990 197 V HN 0.261 nan 8.190 nan 0.000 0.453 198 P HA 0.185 nan 4.420 nan 0.000 0.265 198 P C 0.911 178.221 177.300 0.017 0.000 1.193 198 P CA 1.149 64.250 63.100 0.002 0.000 0.765 198 P CB 1.027 32.756 31.700 0.050 0.000 0.823 199 G N 1.292 110.131 108.800 0.065 0.000 2.232 199 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.226 199 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.226 199 G C -0.271 174.715 174.900 0.144 0.000 0.996 199 G CA -0.123 45.035 45.100 0.096 0.000 0.626 199 G HN 0.562 nan 8.290 nan 0.000 0.509 200 V N 2.171 122.162 119.914 0.128 0.000 2.448 200 V HA 0.653 4.773 4.120 -0.001 0.000 0.295 200 V C -0.893 175.291 176.094 0.149 0.000 1.025 200 V CA -0.848 61.549 62.300 0.161 0.000 0.859 200 V CB 1.783 33.733 31.823 0.211 0.000 0.988 200 V HN 0.271 nan 8.190 nan 0.000 0.431 201 D N 2.324 122.803 120.400 0.133 0.000 2.374 201 D HA 0.667 5.307 4.640 -0.001 0.000 0.239 201 D C -0.924 175.391 176.300 0.026 0.000 0.991 201 D CA -0.293 53.770 54.000 0.105 0.000 0.960 201 D CB 2.881 43.785 40.800 0.174 0.000 1.284 201 D HN 0.372 nan 8.370 nan 0.000 0.512 202 V N 0.836 120.772 119.914 0.038 0.000 2.789 202 V HA 0.503 4.623 4.120 -0.001 0.000 0.311 202 V C -1.236 174.872 176.094 0.022 0.000 1.073 202 V CA -0.772 61.535 62.300 0.012 0.000 0.921 202 V CB 1.946 33.786 31.823 0.030 0.000 1.009 202 V HN 0.521 nan 8.190 nan 0.000 0.426 203 M N 10.198 129.800 119.600 0.003 0.000 2.061 203 M HA 0.547 5.026 4.480 -0.001 0.000 0.346 203 M C -2.526 173.787 176.300 0.020 0.000 1.112 203 M CA -1.887 53.433 55.300 0.034 0.000 1.021 203 M CB 1.768 34.373 32.600 0.009 0.000 1.530 203 M HN 0.557 nan 8.290 nan 0.000 0.437 204 P HA 0.414 nan 4.420 nan 0.000 0.275 204 P C -1.445 175.861 177.300 0.010 0.000 1.266 204 P CA -0.316 62.796 63.100 0.020 0.000 0.793 204 P CB 0.989 32.701 31.700 0.020 0.000 1.074 205 A N 0.092 122.913 122.820 0.001 0.000 2.486 205 A HA 0.779 5.099 4.320 -0.001 0.000 0.289 205 A C -0.465 177.127 177.584 0.013 0.000 1.176 205 A CA -0.298 51.736 52.037 -0.005 0.000 0.757 205 A CB 1.126 20.113 19.000 -0.021 0.000 1.337 205 A HN 0.733 nan 8.150 nan 0.000 0.423 206 S N -0.862 114.858 115.700 0.032 0.000 2.615 206 S HA 0.445 4.914 4.470 -0.001 0.000 0.269 206 S C 0.327 174.965 174.600 0.063 0.000 1.161 206 S CA -0.019 58.204 58.200 0.039 0.000 0.817 206 S CB 0.594 63.821 63.200 0.045 0.000 1.131 206 S HN 1.452 nan 8.310 nan 0.000 0.467 207 I N 1.616 122.221 120.570 0.058 0.000 2.423 207 I HA -0.118 4.052 4.170 -0.001 0.000 0.254 207 I C 1.630 177.823 176.117 0.127 0.000 1.151 207 I CA 1.723 63.061 61.300 0.064 0.000 1.421 207 I CB -0.586 37.447 38.000 0.055 0.000 1.079 207 I HN 0.752 nan 8.210 nan 0.000 0.431 208 D N 0.412 120.924 120.400 0.187 0.000 2.263 208 D HA -0.166 4.474 4.640 -0.001 0.000 0.208 208 D C 1.251 177.743 176.300 0.320 0.000 0.971 208 D CA 1.112 55.303 54.000 0.317 0.000 0.867 208 D CB -0.169 40.764 40.800 0.222 0.000 0.929 208 D HN 0.469 nan 8.370 nan 0.000 0.492 209 D N 1.020 121.556 120.400 0.228 0.000 2.310 209 D HA -0.076 4.563 4.640 -0.001 0.000 0.212 209 D C 2.027 178.508 176.300 0.302 0.000 0.965 209 D CA 0.294 54.471 54.000 0.296 0.000 0.879 209 D CB -0.094 40.850 40.800 0.240 0.000 0.921 209 D HN 0.134 nan 8.370 nan 0.000 0.510 210 A N 0.296 123.184 122.820 0.112 0.000 1.972 210 A HA -0.146 4.174 4.320 -0.001 0.000 0.219 210 A C 1.824 179.329 177.584 -0.132 0.000 1.169 210 A CA 0.846 52.830 52.037 -0.087 0.000 0.635 210 A CB -0.798 18.028 19.000 -0.290 0.000 0.810 210 A HN 0.140 nan 8.150 nan 0.000 0.446 211 F N -0.098 119.904 119.950 0.088 0.000 2.325 211 F HA -0.051 4.476 4.527 -0.001 0.000 0.299 211 F C 2.062 177.932 175.800 0.118 0.000 1.090 211 F CA 0.475 58.523 58.000 0.081 0.000 1.392 211 F CB -0.206 38.839 39.000 0.074 0.000 1.053 211 F HN 0.112 nan 8.300 nan 0.000 0.521 212 I N 0.249 121.031 120.570 0.353 0.000 2.202 212 I HA -0.226 3.944 4.170 -0.001 0.000 0.242 212 I C 2.668 178.974 176.117 0.314 0.000 1.091 212 I CA 1.393 62.925 61.300 0.387 0.000 1.368 212 I CB -1.864 36.449 38.000 0.522 0.000 1.058 212 I HN 0.080 nan 8.210 nan 0.000 0.410 213 A N 0.122 122.943 122.820 0.001 0.000 1.902 213 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 213 A C 2.637 180.155 177.584 -0.110 0.000 1.181 213 A CA 2.232 53.978 52.037 -0.486 0.000 0.623 213 A CB -0.911 17.559 19.000 -0.883 0.000 0.818 213 A HN 0.418 nan 8.150 nan 0.000 0.443 214 S N -0.246 115.452 115.700 -0.003 0.000 2.359 214 S HA -0.154 4.316 4.470 -0.001 0.000 0.224 214 S C 0.937 175.605 174.600 0.114 0.000 1.035 214 S CA 1.627 59.861 58.200 0.056 0.000 1.018 214 S CB -0.396 62.844 63.200 0.066 0.000 0.876 214 S HN 0.593 nan 8.310 nan 0.000 0.448 215 D N -0.146 120.354 120.400 0.167 0.000 2.491 215 D HA 0.052 4.692 4.640 -0.001 0.000 0.228 215 D C 0.995 177.412 176.300 0.195 0.000 1.183 215 D CA -0.237 53.859 54.000 0.160 0.000 0.827 215 D CB -0.313 40.574 40.800 0.145 0.000 0.989 215 D HN 0.559 nan 8.370 nan 0.000 0.494 216 W N 1.839 123.145 121.300 0.009 0.000 2.304 216 W HA -0.302 4.358 4.660 -0.001 0.000 0.315 216 W C 1.938 178.470 176.519 0.022 0.000 1.233 216 W CA 1.199 58.554 57.345 0.017 0.000 1.261 216 W CB 0.095 29.541 29.460 -0.022 0.000 1.150 216 W HN 0.046 nan 8.180 nan 0.000 0.494 217 R N 0.427 120.984 120.500 0.095 0.000 2.122 217 R HA -0.248 4.092 4.340 -0.001 0.000 0.236 217 R C 2.103 178.342 176.300 -0.102 0.000 1.129 217 R CA 2.828 58.914 56.100 -0.023 0.000 0.925 217 R CB -0.932 29.389 30.300 0.034 0.000 0.850 217 R HN 0.085 nan 8.270 nan 0.000 0.431 218 E N -0.232 119.943 120.200 -0.042 0.000 2.110 218 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 218 E C 1.741 178.303 176.600 -0.063 0.000 0.988 218 E CA 0.746 57.121 56.400 -0.042 0.000 0.804 218 E CB -0.250 29.450 29.700 -0.000 0.000 0.745 218 E HN 0.112 nan 8.360 nan 0.000 0.458 219 L N 0.079 121.256 121.223 -0.078 0.000 2.141 219 L HA -0.124 4.215 4.340 -0.001 0.000 0.209 219 L C 1.895 178.662 176.870 -0.172 0.000 1.094 219 L CA 1.236 56.041 54.840 -0.060 0.000 0.763 219 L CB -0.566 41.450 42.059 -0.072 0.000 0.908 219 L HN 0.284 nan 8.230 nan 0.000 0.437 220 C N -0.804 118.253 119.300 -0.406 0.000 2.457 220 C HA -0.057 4.403 4.460 -0.001 0.000 0.278 220 C C 2.574 177.442 174.990 -0.204 0.000 1.309 220 C CA 0.264 59.025 59.018 -0.429 0.000 1.735 220 C CB -0.899 26.482 27.740 -0.599 0.000 1.992 220 C HN 0.572 nan 8.230 nan 0.000 0.493 221 N N 0.694 119.299 118.700 -0.158 0.000 2.166 221 N HA -0.142 4.598 4.740 -0.001 0.000 0.186 221 N C 1.781 177.231 175.510 -0.101 0.000 1.019 221 N CA 1.224 54.210 53.050 -0.107 0.000 0.856 221 N CB -0.416 38.020 38.487 -0.084 0.000 0.993 221 N HN 0.688 nan 8.380 nan 0.000 0.426 222 E N -0.071 120.063 120.200 -0.110 0.000 2.028 222 E HA -0.131 4.218 4.350 -0.001 0.000 0.190 222 E C 1.038 177.480 176.600 -0.264 0.000 0.984 222 E CA 1.044 57.324 56.400 -0.200 0.000 0.800 222 E CB 0.050 29.586 29.700 -0.274 0.000 0.758 222 E HN 0.473 nan 8.360 nan 0.000 0.448 223 H N -0.998 118.015 119.070 -0.095 0.000 2.562 223 H HA 0.253 4.809 4.556 -0.001 0.000 0.267 223 H C 0.301 175.578 175.328 -0.086 0.000 0.959 223 H CA 0.438 56.439 56.048 -0.078 0.000 1.204 223 H CB 0.568 30.287 29.762 -0.072 0.000 1.430 223 H HN 0.054 nan 8.280 nan 0.000 0.545 224 L N 2.291 123.509 121.223 -0.009 0.000 3.059 224 L HA 0.271 4.611 4.340 -0.001 0.000 0.298 224 L C -2.421 174.414 176.870 -0.059 0.000 1.304 224 L CA -1.559 53.255 54.840 -0.043 0.000 0.855 224 L CB 0.702 42.712 42.059 -0.081 0.000 1.266 224 L HN -0.043 nan 8.230 nan 0.000 0.572 225 P HA -0.050 nan 4.420 nan 0.000 0.258 225 P C 1.033 178.308 177.300 -0.042 0.000 1.172 225 P CA 1.609 64.677 63.100 -0.054 0.000 0.762 225 P CB 1.024 32.694 31.700 -0.050 0.000 0.764 226 G N 2.113 110.887 108.800 -0.044 0.000 2.253 226 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.251 226 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.251 226 G C 0.238 175.120 174.900 -0.030 0.000 0.998 226 G CA 0.188 45.268 45.100 -0.033 0.000 0.621 226 G HN 0.704 nan 8.290 nan 0.000 0.524 227 Q N 1.043 120.822 119.800 -0.035 0.000 2.304 227 Q HA 0.315 4.655 4.340 -0.001 0.000 0.260 227 Q C 0.541 176.523 176.000 -0.029 0.000 0.965 227 Q CA -0.555 55.234 55.803 -0.023 0.000 0.898 227 Q CB 0.304 29.032 28.738 -0.018 0.000 1.196 227 Q HN 0.371 nan 8.270 nan 0.000 0.402 228 N N 4.077 122.770 118.700 -0.012 0.000 2.411 228 N HA -0.094 4.646 4.740 -0.001 0.000 0.261 228 N C 1.033 176.529 175.510 -0.023 0.000 1.248 228 N CA 0.208 53.245 53.050 -0.023 0.000 0.885 228 N CB 0.494 38.988 38.487 0.013 0.000 1.062 228 N HN 0.750 nan 8.380 nan 0.000 0.471 229 I N 1.707 122.215 120.570 -0.102 0.000 2.700 229 I HA -0.164 4.006 4.170 -0.001 0.000 0.261 229 I C 0.731 176.918 176.117 0.117 0.000 1.219 229 I CA 1.092 62.392 61.300 -0.001 0.000 1.463 229 I CB -0.296 37.680 38.000 -0.041 0.000 1.092 229 I HN 0.426 nan 8.210 nan 0.000 0.452 230 H N 1.409 120.588 119.070 0.183 0.000 2.563 230 H HA 0.388 4.943 4.556 -0.001 0.000 0.264 230 H C 1.994 177.379 175.328 0.094 0.000 0.957 230 H CA 0.744 56.867 56.048 0.125 0.000 1.173 230 H CB 0.436 30.242 29.762 0.073 0.000 1.420 230 H HN 0.511 nan 8.280 nan 0.000 0.551 231 A N 0.656 123.581 122.820 0.176 0.000 2.387 231 A HA 0.215 4.534 4.320 -0.001 0.000 0.234 231 A C 2.125 179.771 177.584 0.104 0.000 1.253 231 A CA -0.032 52.075 52.037 0.116 0.000 0.894 231 A CB -0.111 18.939 19.000 0.083 0.000 0.963 231 A HN 0.110 nan 8.150 nan 0.000 0.508 232 V N 0.182 120.191 119.914 0.159 0.000 2.343 232 V HA -0.225 3.895 4.120 -0.001 0.000 0.247 232 V C 2.444 178.602 176.094 0.106 0.000 1.051 232 V CA 1.895 64.294 62.300 0.164 0.000 1.036 232 V CB -0.606 31.414 31.823 0.327 0.000 0.654 232 V HN 0.684 nan 8.190 nan 0.000 0.451 233 L N 0.535 121.806 121.223 0.080 0.000 2.027 233 L HA -0.170 4.170 4.340 -0.001 0.000 0.206 233 L C 2.465 179.329 176.870 -0.010 0.000 1.074 233 L CA 2.447 57.288 54.840 0.001 0.000 0.745 233 L CB -0.859 41.166 42.059 -0.058 0.000 0.898 233 L HN 0.380 nan 8.230 nan 0.000 0.433 234 K N -0.026 120.375 120.400 0.001 0.000 2.063 234 K HA -0.225 4.095 4.320 -0.001 0.000 0.208 234 K C 1.811 178.417 176.600 0.009 0.000 1.048 234 K CA 2.047 58.334 56.287 -0.001 0.000 0.928 234 K CB 0.005 32.509 32.500 0.007 0.000 0.713 234 K HN 0.482 nan 8.250 nan 0.000 0.442 235 E N -0.230 119.982 120.200 0.020 0.000 2.086 235 E HA -0.050 4.300 4.350 -0.001 0.000 0.190 235 E C 1.433 178.038 176.600 0.009 0.000 0.975 235 E CA 0.954 57.364 56.400 0.018 0.000 0.813 235 E CB 0.066 29.780 29.700 0.024 0.000 0.768 235 E HN 0.463 nan 8.360 nan 0.000 0.457 236 N N -0.143 118.561 118.700 0.006 0.000 2.412 236 N HA 0.001 4.740 4.740 -0.001 0.000 0.184 236 N C 0.985 176.470 175.510 -0.041 0.000 1.101 236 N CA 0.022 53.063 53.050 -0.014 0.000 0.881 236 N CB 0.995 39.475 38.487 -0.012 0.000 0.969 236 N HN -0.069 nan 8.380 nan 0.000 0.459 237 V N 0.081 119.974 119.914 -0.035 0.000 3.442 237 V HA 0.086 4.206 4.120 -0.001 0.000 0.205 237 V C 1.766 177.849 176.094 -0.019 0.000 1.320 237 V CA -0.068 62.201 62.300 -0.052 0.000 1.306 237 V CB 0.067 31.840 31.823 -0.083 0.000 1.267 237 V HN 0.047 nan 8.190 nan 0.000 0.538 238 I N 1.066 121.626 120.570 -0.016 0.000 2.226 238 I HA -0.224 3.946 4.170 -0.001 0.000 0.245 238 I C 2.097 178.230 176.117 0.028 0.000 1.100 238 I CA 1.783 63.086 61.300 0.004 0.000 1.374 238 I CB -0.380 37.613 38.000 -0.011 0.000 1.057 238 I HN 0.384 nan 8.210 nan 0.000 0.413 239 D N 1.156 121.568 120.400 0.021 0.000 2.218 239 D HA -0.150 4.490 4.640 -0.001 0.000 0.204 239 D C 1.994 178.315 176.300 0.035 0.000 0.976 239 D CA 1.128 55.145 54.000 0.028 0.000 0.853 239 D CB -0.105 40.708 40.800 0.021 0.000 0.939 239 D HN 0.403 nan 8.370 nan 0.000 0.481 240 K N -0.178 120.241 120.400 0.032 0.000 2.418 240 K HA 0.113 4.432 4.320 -0.001 0.000 0.195 240 K C 1.535 178.172 176.600 0.062 0.000 1.035 240 K CA 0.281 56.590 56.287 0.037 0.000 1.003 240 K CB 0.492 33.007 32.500 0.024 0.000 0.793 240 K HN 0.158 nan 8.250 nan 0.000 0.494 241 L N 0.166 121.442 121.223 0.089 0.000 2.766 241 L HA 0.132 4.471 4.340 -0.001 0.000 0.242 241 L C 1.558 178.532 176.870 0.173 0.000 1.136 241 L CA -0.211 54.724 54.840 0.158 0.000 0.933 241 L CB 0.163 42.362 42.059 0.233 0.000 1.241 241 L HN -0.105 nan 8.230 nan 0.000 0.522 242 K N 0.394 120.863 120.400 0.115 0.000 2.228 242 K HA -0.117 4.202 4.320 -0.001 0.000 0.205 242 K C 1.749 178.404 176.600 0.091 0.000 1.045 242 K CA 1.233 57.583 56.287 0.105 0.000 0.931 242 K CB -0.080 32.463 32.500 0.072 0.000 0.727 242 K HN 0.206 nan 8.250 nan 0.000 0.458 243 S N 0.575 116.312 115.700 0.061 0.000 2.535 243 S HA 0.032 4.502 4.470 -0.001 0.000 0.214 243 S C 0.894 175.485 174.600 -0.015 0.000 0.980 243 S CA 0.086 58.302 58.200 0.027 0.000 0.907 243 S CB 0.349 63.557 63.200 0.014 0.000 0.790 243 S HN 0.253 nan 8.310 nan 0.000 0.510 244 D N -0.062 120.313 120.400 -0.041 0.000 2.354 244 D HA 0.131 4.771 4.640 -0.001 0.000 0.209 244 D C -0.627 175.357 176.300 -0.528 0.000 1.015 244 D CA 0.712 54.556 54.000 -0.261 0.000 0.867 244 D CB 0.461 41.075 40.800 -0.310 0.000 0.933 244 D HN 0.340 nan 8.370 nan 0.000 0.520 245 Y N 0.022 120.355 120.300 0.055 0.000 2.553 245 Y HA 0.177 4.727 4.550 -0.000 0.000 0.347 245 Y C 0.834 176.765 175.900 0.051 0.000 1.019 245 Y CA -1.013 57.125 58.100 0.064 0.000 1.032 245 Y CB 1.717 40.225 38.460 0.080 0.000 1.284 245 Y HN -0.347 nan 8.280 nan 0.000 0.466 246 D N 0.886 121.396 120.400 0.184 0.000 2.201 246 D HA 0.055 4.695 4.640 -0.001 0.000 0.209 246 D C -0.441 175.761 176.300 -0.164 0.000 0.961 246 D CA 1.389 55.387 54.000 -0.004 0.000 0.861 246 D CB 0.434 41.191 40.800 -0.072 0.000 0.997 246 D HN 0.256 nan 8.370 nan 0.000 0.486 247 F N 0.260 120.352 119.950 0.236 0.000 2.540 247 F HA 0.479 5.006 4.527 -0.000 0.000 0.317 247 F C -0.113 175.748 175.800 0.101 0.000 1.104 247 F CA -0.923 57.182 58.000 0.175 0.000 0.913 247 F CB 2.392 41.462 39.000 0.118 0.000 1.170 247 F HN -0.381 nan 8.300 nan 0.000 0.450 248 I N 4.695 125.429 120.570 0.273 0.000 2.439 248 I HA 0.336 4.505 4.170 -0.001 0.000 0.285 248 I C -1.364 174.799 176.117 0.077 0.000 1.021 248 I CA -0.715 60.634 61.300 0.081 0.000 1.091 248 I CB 1.752 39.766 38.000 0.022 0.000 1.242 248 I HN 0.316 nan 8.210 nan 0.000 0.439 249 L N 7.413 128.654 121.223 0.031 0.000 2.296 249 L HA 0.525 4.865 4.340 -0.001 0.000 0.286 249 L C -0.233 176.646 176.870 0.015 0.000 1.023 249 L CA -0.586 54.278 54.840 0.040 0.000 0.812 249 L CB 1.686 43.756 42.059 0.018 0.000 1.223 249 L HN 0.217 nan 8.230 nan 0.000 0.421 250 V N 1.511 121.451 119.914 0.044 0.000 2.435 250 V HA 0.488 4.608 4.120 -0.001 0.000 0.290 250 V C -0.736 175.428 176.094 0.116 0.000 1.030 250 V CA -0.482 61.804 62.300 -0.023 0.000 0.881 250 V CB 1.783 33.483 31.823 -0.205 0.000 0.983 250 V HN 0.691 nan 8.190 nan 0.000 0.445 251 D N 2.745 123.187 120.400 0.069 0.000 2.629 251 D HA 0.653 5.293 4.640 -0.001 0.000 0.250 251 D C -0.306 176.059 176.300 0.108 0.000 1.126 251 D CA -0.071 54.017 54.000 0.147 0.000 0.852 251 D CB 2.097 42.948 40.800 0.084 0.000 1.335 251 D HN 0.703 nan 8.370 nan 0.000 0.518 252 S N 1.579 117.397 115.700 0.197 0.000 2.745 252 S HA 0.905 5.375 4.470 -0.001 0.000 0.306 252 S C 0.573 175.263 174.600 0.151 0.000 1.137 252 S CA -0.727 57.563 58.200 0.150 0.000 0.900 252 S CB 1.223 64.522 63.200 0.165 0.000 1.176 252 S HN 0.405 nan 8.310 nan 0.000 0.520 253 G N 0.113 109.000 108.800 0.146 0.000 2.588 253 G HA2 0.509 4.468 3.960 -0.001 0.000 0.281 253 G HA3 0.509 4.468 3.960 -0.001 0.000 0.281 253 G C -1.707 173.256 174.900 0.105 0.000 1.236 253 G CA -1.502 43.662 45.100 0.107 0.000 0.969 253 G HN 0.621 nan 8.290 nan 0.000 0.504 254 P HA -0.017 nan 4.420 nan 0.000 0.249 254 P C 0.297 177.657 177.300 0.100 0.000 1.229 254 P CA 0.219 63.344 63.100 0.042 0.000 0.788 254 P CB -0.063 31.636 31.700 -0.002 0.000 1.072 255 H N 1.024 120.094 119.070 -0.000 0.000 3.004 255 H HA 0.063 4.619 4.556 -0.001 0.000 0.316 255 H C -0.155 175.167 175.328 -0.010 0.000 1.014 255 H CA -0.712 55.325 56.048 -0.018 0.000 1.454 255 H CB 0.679 30.415 29.762 -0.043 0.000 1.472 255 H HN -0.064 nan 8.280 nan 0.000 0.571 256 L N 7.297 128.442 121.223 -0.130 0.000 2.395 256 L HA 0.121 4.460 4.340 -0.001 0.000 0.268 256 L C -0.684 176.015 176.870 -0.284 0.000 1.223 256 L CA 0.031 54.792 54.840 -0.132 0.000 1.093 256 L CB -0.864 41.151 42.059 -0.074 0.000 1.349 256 L HN 0.748 nan 8.230 nan 0.000 0.427 257 D N 1.945 122.190 120.400 -0.259 0.000 2.904 257 D HA 0.450 5.090 4.640 -0.001 0.000 0.290 257 D C 0.896 177.064 176.300 -0.220 0.000 1.180 257 D CA -0.005 53.813 54.000 -0.303 0.000 1.065 257 D CB 0.431 40.971 40.800 -0.434 0.000 1.386 257 D HN 0.113 nan 8.370 nan 0.000 0.599 258 A N -0.550 122.067 122.820 -0.337 0.000 1.940 258 A HA -0.060 4.260 4.320 -0.001 0.000 0.219 258 A C 2.143 179.548 177.584 -0.299 0.000 1.176 258 A CA 1.206 52.992 52.037 -0.419 0.000 0.631 258 A CB -1.253 17.139 19.000 -1.013 0.000 0.814 258 A HN 0.520 nan 8.150 nan 0.000 0.446 259 F N -0.893 118.817 119.950 -0.400 0.000 2.075 259 F HA -0.158 4.368 4.527 -0.001 0.000 0.297 259 F C 2.347 178.012 175.800 -0.225 0.000 1.113 259 F CA 0.586 58.390 58.000 -0.326 0.000 1.218 259 F CB -0.222 38.642 39.000 -0.227 0.000 0.984 259 F HN 0.181 nan 8.300 nan 0.000 0.472 260 L N 1.292 122.556 121.223 0.069 0.000 2.079 260 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 260 L C 2.033 178.909 176.870 0.011 0.000 1.081 260 L CA 2.030 56.913 54.840 0.070 0.000 0.752 260 L CB -0.883 41.247 42.059 0.119 0.000 0.896 260 L HN 0.155 nan 8.230 nan 0.000 0.433 261 K N -0.681 119.707 120.400 -0.020 0.000 2.103 261 K HA -0.111 4.209 4.320 -0.001 0.000 0.204 261 K C 1.871 178.452 176.600 -0.031 0.000 1.052 261 K CA 1.180 57.444 56.287 -0.038 0.000 0.945 261 K CB -0.078 32.384 32.500 -0.063 0.000 0.722 261 K HN 0.438 nan 8.250 nan 0.000 0.443 262 N N 0.769 119.451 118.700 -0.031 0.000 2.188 262 N HA -0.109 4.631 4.740 -0.001 0.000 0.184 262 N C 1.796 177.221 175.510 -0.143 0.000 1.018 262 N CA 1.036 54.066 53.050 -0.033 0.000 0.858 262 N CB 0.024 38.488 38.487 -0.039 0.000 0.989 262 N HN 0.159 nan 8.380 nan 0.000 0.426 263 A N 1.718 124.366 122.820 -0.288 0.000 1.877 263 A HA -0.075 4.244 4.320 -0.001 0.000 0.216 263 A C 2.349 179.642 177.584 -0.485 0.000 1.186 263 A CA 0.812 52.485 52.037 -0.606 0.000 0.620 263 A CB -0.781 17.483 19.000 -1.225 0.000 0.822 263 A HN 0.187 nan 8.150 nan 0.000 0.443 264 L N -0.759 120.332 121.223 -0.220 0.000 2.012 264 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 264 L C 2.972 179.855 176.870 0.021 0.000 1.073 264 L CA 1.282 56.168 54.840 0.078 0.000 0.748 264 L CB -0.409 41.731 42.059 0.134 0.000 0.891 264 L HN 0.462 nan 8.230 nan 0.000 0.431 265 A N -1.039 121.770 122.820 -0.018 0.000 2.172 265 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 265 A C 2.274 179.851 177.584 -0.011 0.000 1.154 265 A CA 1.530 53.568 52.037 0.001 0.000 0.701 265 A CB -0.351 18.668 19.000 0.031 0.000 0.789 265 A HN 0.557 nan 8.150 nan 0.000 0.465 266 S N -1.235 114.437 115.700 -0.046 0.000 2.512 266 S HA 0.563 5.033 4.470 -0.001 0.000 0.216 266 S C 0.866 175.434 174.600 -0.052 0.000 1.006 266 S CA 0.406 58.576 58.200 -0.051 0.000 0.915 266 S CB -0.305 62.848 63.200 -0.078 0.000 0.824 266 S HN 0.763 nan 8.310 nan 0.000 0.497 267 A N 1.665 124.465 122.820 -0.032 0.000 2.388 267 A HA 0.544 4.864 4.320 -0.001 0.000 0.257 267 A C 0.613 178.154 177.584 -0.072 0.000 1.095 267 A CA -0.440 51.590 52.037 -0.011 0.000 0.791 267 A CB 0.022 19.100 19.000 0.131 0.000 1.029 267 A HN 0.495 nan 8.150 nan 0.000 0.489 268 N N -0.070 118.505 118.700 -0.208 0.000 2.409 268 N HA 0.282 5.022 4.740 -0.001 0.000 0.174 268 N C -0.036 175.338 175.510 -0.227 0.000 1.037 268 N CA 0.545 53.384 53.050 -0.352 0.000 0.898 268 N CB 0.393 38.278 38.487 -1.004 0.000 1.010 268 N HN 0.708 nan 8.380 nan 0.000 0.445 269 I N 0.201 120.690 120.570 -0.135 0.000 2.918 269 I HA 0.327 4.497 4.170 -0.001 0.000 0.301 269 I C -1.919 174.246 176.117 0.079 0.000 1.312 269 I CA -0.785 60.512 61.300 -0.004 0.000 1.007 269 I CB 1.742 39.806 38.000 0.107 0.000 1.281 269 I HN -0.223 nan 8.210 nan 0.000 0.440 270 L N 5.756 126.978 121.223 -0.002 0.000 2.354 270 L HA 0.592 4.932 4.340 -0.001 0.000 0.269 270 L C -1.482 175.339 176.870 -0.082 0.000 1.005 270 L CA -0.614 54.260 54.840 0.057 0.000 0.819 270 L CB 2.050 44.139 42.059 0.050 0.000 1.311 270 L HN 0.416 nan 8.230 nan 0.000 0.423 271 F N -0.445 119.555 119.950 0.084 0.000 2.551 271 F HA 0.504 5.030 4.527 -0.001 0.000 0.316 271 F C 0.076 175.942 175.800 0.109 0.000 1.089 271 F CA -0.530 57.571 58.000 0.168 0.000 0.915 271 F CB 2.564 41.728 39.000 0.272 0.000 1.186 271 F HN 0.209 nan 8.300 nan 0.000 0.456 272 T N 4.619 119.298 114.554 0.209 0.000 2.809 272 T HA 0.369 4.719 4.350 -0.001 0.000 0.296 272 T C -2.825 171.629 174.700 -0.410 0.000 1.015 272 T CA -1.544 60.540 62.100 -0.026 0.000 0.954 272 T CB 1.360 70.276 68.868 0.082 0.000 0.950 272 T HN 0.122 nan 8.240 nan 0.000 0.450 273 P HA 0.324 nan 4.420 nan 0.000 0.281 273 P C -0.852 176.075 177.300 -0.622 0.000 1.252 273 P CA -0.468 61.919 63.100 -1.188 0.000 0.778 273 P CB 0.769 32.008 31.700 -0.769 0.000 0.895 274 L N 6.096 126.973 121.223 -0.578 0.000 2.276 274 L HA 0.396 4.735 4.340 -0.001 0.000 0.286 274 L C -1.911 174.854 176.870 -0.175 0.000 1.024 274 L CA -2.381 52.327 54.840 -0.221 0.000 0.826 274 L CB 1.651 43.673 42.059 -0.061 0.000 1.211 274 L HN 0.162 nan 8.230 nan 0.000 0.422 275 P HA 0.145 nan 4.420 nan 0.000 0.275 275 P C -2.326 174.904 177.300 -0.116 0.000 1.227 275 P CA -1.457 61.567 63.100 -0.127 0.000 0.781 275 P CB 1.067 32.718 31.700 -0.081 0.000 0.906 276 P HA 0.010 nan 4.420 nan 0.000 0.230 276 P C 0.523 177.618 177.300 -0.341 0.000 1.168 276 P CA 0.621 63.425 63.100 -0.493 0.000 0.793 276 P CB 0.160 31.278 31.700 -0.970 0.000 0.851 277 A N 0.334 123.036 122.820 -0.196 0.000 2.450 277 A HA 0.250 4.570 4.320 -0.001 0.000 0.255 277 A C 1.626 179.269 177.584 0.098 0.000 1.096 277 A CA 0.148 52.191 52.037 0.009 0.000 0.778 277 A CB -0.459 18.565 19.000 0.039 0.000 1.031 277 A HN 0.035 nan 8.150 nan 0.000 0.494 278 T N 1.722 116.356 114.554 0.134 0.000 2.649 278 T HA -0.240 4.109 4.350 -0.001 0.000 0.268 278 T C 2.004 176.836 174.700 0.220 0.000 1.036 278 T CA 2.620 64.843 62.100 0.205 0.000 1.157 278 T CB -0.653 68.314 68.868 0.165 0.000 0.861 278 T HN 1.036 nan 8.240 nan 0.000 0.445 279 V N 0.472 120.463 119.914 0.128 0.000 2.427 279 V HA -0.095 4.024 4.120 -0.001 0.000 0.248 279 V C 1.986 178.160 176.094 0.134 0.000 1.051 279 V CA 1.880 64.241 62.300 0.100 0.000 1.048 279 V CB -0.687 31.158 31.823 0.036 0.000 0.666 279 V HN 0.278 nan 8.190 nan 0.000 0.456 280 D N -0.109 120.358 120.400 0.112 0.000 2.183 280 D HA -0.080 4.560 4.640 -0.001 0.000 0.203 280 D C 1.838 178.205 176.300 0.112 0.000 0.969 280 D CA 1.376 55.424 54.000 0.079 0.000 0.842 280 D CB -0.299 40.521 40.800 0.033 0.000 0.957 280 D HN 0.544 nan 8.370 nan 0.000 0.484 281 F N 1.573 121.532 119.950 0.015 0.000 2.146 281 F HA -0.181 4.345 4.527 -0.001 0.000 0.298 281 F C 2.299 178.139 175.800 0.067 0.000 1.096 281 F CA 1.365 59.375 58.000 0.016 0.000 1.275 281 F CB -0.337 38.673 39.000 0.017 0.000 1.008 281 F HN 0.056 nan 8.300 nan 0.000 0.480 282 H N -0.527 118.530 119.070 -0.021 0.000 2.321 282 H HA -0.112 4.444 4.556 -0.001 0.000 0.300 282 H C 2.132 177.391 175.328 -0.115 0.000 1.087 282 H CA 1.836 57.826 56.048 -0.097 0.000 1.319 282 H CB -0.180 29.590 29.762 0.013 0.000 1.379 282 H HN 0.273 nan 8.280 nan 0.000 0.501 283 S N 0.039 115.780 115.700 0.069 0.000 2.382 283 S HA -0.112 4.357 4.470 -0.001 0.000 0.228 283 S C 2.441 176.997 174.600 -0.073 0.000 1.027 283 S CA 1.151 59.356 58.200 0.009 0.000 0.991 283 S CB -0.133 63.093 63.200 0.044 0.000 0.823 283 S HN 0.395 nan 8.310 nan 0.000 0.469 284 S N 1.814 117.452 115.700 -0.103 0.000 2.382 284 S HA 0.057 4.527 4.470 -0.001 0.000 0.228 284 S C 1.765 176.298 174.600 -0.112 0.000 1.027 284 S CA 0.819 58.966 58.200 -0.089 0.000 0.991 284 S CB -0.410 62.726 63.200 -0.107 0.000 0.823 284 S HN 0.379 nan 8.310 nan 0.000 0.469 285 L N 1.069 122.097 121.223 -0.324 0.000 2.131 285 L HA -0.117 4.223 4.340 -0.001 0.000 0.210 285 L C 2.372 179.094 176.870 -0.247 0.000 1.092 285 L CA 1.128 55.765 54.840 -0.339 0.000 0.759 285 L CB -0.418 41.346 42.059 -0.492 0.000 0.903 285 L HN 0.279 nan 8.230 nan 0.000 0.435 286 K N -0.734 119.528 120.400 -0.231 0.000 2.097 286 K HA -0.224 4.096 4.320 -0.001 0.000 0.205 286 K C 2.076 178.623 176.600 -0.088 0.000 1.050 286 K CA 1.575 57.761 56.287 -0.167 0.000 0.938 286 K CB -0.243 32.179 32.500 -0.131 0.000 0.718 286 K HN 0.265 nan 8.250 nan 0.000 0.442 287 Y N 1.223 121.440 120.300 -0.138 0.000 2.163 287 Y HA -0.232 4.318 4.550 -0.001 0.000 0.288 287 Y C 1.948 177.788 175.900 -0.101 0.000 1.136 287 Y CA 1.094 59.133 58.100 -0.102 0.000 1.147 287 Y CB -0.280 38.126 38.460 -0.090 0.000 0.987 287 Y HN -0.270 nan 8.280 nan 0.000 0.509 288 V N 1.121 120.866 119.914 -0.283 0.000 2.332 288 V HA -0.361 3.759 4.120 -0.001 0.000 0.248 288 V C 2.702 178.579 176.094 -0.361 0.000 1.055 288 V CA 1.956 64.031 62.300 -0.374 0.000 1.038 288 V CB -1.582 30.140 31.823 -0.169 0.000 0.651 288 V HN 0.625 nan 8.190 nan 0.000 0.450 289 A N -0.312 122.343 122.820 -0.275 0.000 2.067 289 A HA -0.132 4.188 4.320 -0.001 0.000 0.219 289 A C 2.255 179.713 177.584 -0.209 0.000 1.158 289 A CA 1.275 53.177 52.037 -0.225 0.000 0.661 289 A CB -0.335 18.554 19.000 -0.185 0.000 0.801 289 A HN 0.576 nan 8.150 nan 0.000 0.452 290 R N -1.000 119.359 120.500 -0.235 0.000 2.362 290 R HA 0.351 4.690 4.340 -0.001 0.000 0.227 290 R C 1.493 177.660 176.300 -0.221 0.000 0.905 290 R CA -0.207 55.782 56.100 -0.185 0.000 1.067 290 R CB -0.160 30.065 30.300 -0.125 0.000 1.078 290 R HN 0.423 nan 8.270 nan 0.000 0.516 291 L N 2.301 123.316 121.223 -0.347 0.000 1.990 291 L HA -0.163 4.176 4.340 -0.001 0.000 0.213 291 L C -0.555 176.207 176.870 -0.179 0.000 1.072 291 L CA 1.981 56.623 54.840 -0.331 0.000 0.755 291 L CB -0.897 40.914 42.059 -0.413 0.000 0.889 291 L HN 0.105 nan 8.230 nan 0.000 0.432 292 P HA -0.230 nan 4.420 nan 0.000 0.219 292 P C 1.200 178.448 177.300 -0.087 0.000 1.146 292 P CA 1.543 64.579 63.100 -0.107 0.000 0.808 292 P CB -0.079 31.558 31.700 -0.105 0.000 0.779 293 E N 0.085 120.228 120.200 -0.095 0.000 2.106 293 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 293 E C 2.158 178.719 176.600 -0.066 0.000 0.984 293 E CA 0.666 57.022 56.400 -0.074 0.000 0.806 293 E CB -0.395 29.259 29.700 -0.075 0.000 0.750 293 E HN 0.190 nan 8.360 nan 0.000 0.458 294 L N 0.313 121.493 121.223 -0.073 0.000 2.056 294 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 294 L C 2.515 179.346 176.870 -0.064 0.000 1.078 294 L CA 0.591 55.395 54.840 -0.060 0.000 0.749 294 L CB -0.204 41.831 42.059 -0.039 0.000 0.901 294 L HN 0.095 nan 8.230 nan 0.000 0.433 295 V N -0.039 119.841 119.914 -0.057 0.000 2.358 295 V HA -0.295 3.824 4.120 -0.001 0.000 0.246 295 V C 2.530 178.597 176.094 -0.045 0.000 1.047 295 V CA 1.755 64.027 62.300 -0.047 0.000 1.035 295 V CB -0.547 31.254 31.823 -0.037 0.000 0.658 295 V HN 0.427 nan 8.190 nan 0.000 0.452 296 K N -0.009 120.365 120.400 -0.044 0.000 2.009 296 K HA -0.236 4.083 4.320 -0.001 0.000 0.210 296 K C 2.220 178.802 176.600 -0.031 0.000 1.049 296 K CA 1.928 58.195 56.287 -0.033 0.000 0.929 296 K CB -0.339 32.140 32.500 -0.034 0.000 0.714 296 K HN 0.332 nan 8.250 nan 0.000 0.440 297 L N 1.564 122.762 121.223 -0.042 0.000 2.043 297 L HA -0.227 4.113 4.340 -0.001 0.000 0.212 297 L C 2.014 178.852 176.870 -0.054 0.000 1.075 297 L CA 1.618 56.434 54.840 -0.040 0.000 0.752 297 L CB -0.424 41.604 42.059 -0.052 0.000 0.891 297 L HN 0.242 nan 8.230 nan 0.000 0.432 298 I N -0.743 119.762 120.570 -0.108 0.000 2.142 298 I HA -0.269 3.901 4.170 -0.001 0.000 0.240 298 I C 2.748 178.862 176.117 -0.006 0.000 1.078 298 I CA 1.751 62.956 61.300 -0.160 0.000 1.343 298 I CB -1.686 36.211 38.000 -0.172 0.000 1.046 298 I HN 0.517 nan 8.210 nan 0.000 0.405 299 S N 1.152 116.849 115.700 -0.005 0.000 2.351 299 S HA -0.233 4.237 4.470 -0.001 0.000 0.220 299 S C 1.735 176.355 174.600 0.033 0.000 1.035 299 S CA 1.948 60.160 58.200 0.019 0.000 1.031 299 S CB -0.353 62.850 63.200 0.005 0.000 0.928 299 S HN 0.380 nan 8.310 nan 0.000 0.433 300 D N 1.658 122.070 120.400 0.021 0.000 2.203 300 D HA -0.156 4.483 4.640 -0.001 0.000 0.199 300 D C 1.546 177.874 176.300 0.046 0.000 0.997 300 D CA 1.623 55.639 54.000 0.026 0.000 0.863 300 D CB -0.428 40.381 40.800 0.016 0.000 0.928 300 D HN 0.938 nan 8.370 nan 0.000 0.458 301 E N -0.591 119.655 120.200 0.077 0.000 2.609 301 E HA 0.423 4.772 4.350 -0.001 0.000 0.208 301 E C 0.832 177.516 176.600 0.140 0.000 1.013 301 E CA -0.116 56.349 56.400 0.108 0.000 1.093 301 E CB 0.505 30.292 29.700 0.145 0.000 1.129 301 E HN 0.154 nan 8.360 nan 0.000 0.450 302 G N 0.856 109.726 108.800 0.116 0.000 2.060 302 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.060 302 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.060 302 G C -0.440 174.516 174.900 0.094 0.000 0.724 302 G CA -0.231 44.936 45.100 0.113 0.000 1.129 302 G HN 0.530 nan 8.290 nan 0.000 0.374 303 C N 0.658 120.030 119.300 0.119 0.000 2.351 303 C HA 0.892 5.351 4.460 -0.001 0.000 0.359 303 C C 0.041 175.064 174.990 0.055 0.000 1.193 303 C CA -0.791 58.274 59.018 0.078 0.000 2.270 303 C CB 1.173 28.962 27.740 0.081 0.000 2.369 303 C HN 0.639 nan 8.230 nan 0.000 0.553 304 E N 0.105 120.326 120.200 0.036 0.000 2.231 304 E HA 0.448 4.797 4.350 -0.001 0.000 0.277 304 E C -0.655 175.956 176.600 0.017 0.000 0.999 304 E CA -0.185 56.228 56.400 0.021 0.000 0.827 304 E CB 0.959 30.668 29.700 0.016 0.000 1.101 304 E HN 0.804 nan 8.360 nan 0.000 0.393 305 C N 3.450 122.756 119.300 0.009 0.000 2.347 305 C HA 0.153 4.613 4.460 -0.001 0.000 0.353 305 C C 0.823 175.816 174.990 0.005 0.000 1.273 305 C CA -0.775 58.247 59.018 0.008 0.000 1.861 305 C CB 0.284 28.029 27.740 0.008 0.000 2.420 305 C HN 0.646 nan 8.230 nan 0.000 0.542 306 Q N 2.904 122.705 119.800 0.003 0.000 2.247 306 Q HA 0.089 4.428 4.340 -0.001 0.000 0.234 306 Q C 0.009 176.007 176.000 -0.004 0.000 0.899 306 Q CA -0.089 55.714 55.803 0.001 0.000 0.951 306 Q CB -0.240 28.498 28.738 0.000 0.000 1.057 306 Q HN 0.675 nan 8.270 nan 0.000 0.444 307 L N 1.962 123.185 121.223 0.000 0.000 2.597 307 L HA 0.081 4.421 4.340 -0.001 0.000 0.271 307 L C 0.984 177.856 176.870 0.002 0.000 1.157 307 L CA 0.618 55.460 54.840 0.003 0.000 0.928 307 L CB 0.081 42.149 42.059 0.014 0.000 1.216 307 L HN 0.360 nan 8.230 nan 0.000 0.481 308 A N 5.185 128.008 122.820 0.005 0.000 1.839 308 A HA 0.051 4.370 4.320 -0.001 0.000 0.213 308 A C 0.979 178.567 177.584 0.007 0.000 1.274 308 A CA 1.441 53.489 52.037 0.019 0.000 0.608 308 A CB -0.354 18.679 19.000 0.055 0.000 0.920 308 A HN 0.764 nan 8.150 nan 0.000 0.465 309 T N -3.315 111.238 114.554 -0.002 0.000 2.831 309 T HA 0.547 4.897 4.350 -0.001 0.000 0.287 309 T C -1.018 173.655 174.700 -0.045 0.000 1.070 309 T CA -0.492 61.599 62.100 -0.014 0.000 1.010 309 T CB 1.404 70.271 68.868 -0.001 0.000 1.264 309 T HN 0.364 nan 8.240 nan 0.000 0.532 310 N N 0.668 119.360 118.700 -0.014 0.000 2.491 310 N HA 0.390 5.129 4.740 -0.001 0.000 0.274 310 N C -1.211 174.337 175.510 0.062 0.000 1.023 310 N CA -0.921 52.136 53.050 0.012 0.000 0.902 310 N CB 0.538 39.087 38.487 0.104 0.000 1.267 310 N HN 0.645 nan 8.380 nan 0.000 0.503 311 I N 1.928 122.367 120.570 -0.219 0.000 2.353 311 I HA 0.426 4.595 4.170 -0.001 0.000 0.293 311 I C 1.184 177.221 176.117 -0.134 0.000 0.992 311 I CA -0.646 60.532 61.300 -0.203 0.000 1.268 311 I CB 0.810 38.467 38.000 -0.572 0.000 1.387 311 I HN 0.528 nan 8.210 nan 0.000 0.478 312 G N 6.147 114.669 108.800 -0.463 0.000 2.389 312 G HA2 0.689 4.649 3.960 -0.001 0.000 0.328 312 G HA3 0.689 4.649 3.960 -0.001 0.000 0.328 312 G C -1.203 173.632 174.900 -0.109 0.000 1.133 312 G CA -0.318 44.322 45.100 -0.767 0.000 0.891 312 G HN 0.517 nan 8.290 nan 0.000 0.485 313 F N 0.340 120.203 119.950 -0.145 0.000 2.596 313 F HA 0.644 5.171 4.527 -0.001 0.000 0.311 313 F C -0.595 175.163 175.800 -0.069 0.000 1.116 313 F CA -2.041 55.961 58.000 0.003 0.000 0.957 313 F CB 1.417 40.541 39.000 0.206 0.000 1.250 313 F HN 0.205 nan 8.300 nan 0.000 0.444 314 M N 2.810 122.390 119.600 -0.034 0.000 2.245 314 M HA 0.290 4.769 4.480 -0.001 0.000 0.344 314 M C 0.003 176.225 176.300 -0.129 0.000 1.170 314 M CA 0.365 55.521 55.300 -0.239 0.000 1.135 314 M CB 0.928 33.233 32.600 -0.492 0.000 1.574 314 M HN 0.805 nan 8.290 nan 0.000 0.452 315 S N 2.004 117.548 115.700 -0.261 0.000 2.557 315 S HA 0.475 4.945 4.470 -0.001 0.000 0.291 315 S C -0.303 174.168 174.600 -0.214 0.000 1.116 315 S CA -0.593 57.484 58.200 -0.205 0.000 0.992 315 S CB 0.626 63.637 63.200 -0.315 0.000 1.028 315 S HN 0.703 nan 8.310 nan 0.000 0.484 316 K N 1.868 122.167 120.400 -0.168 0.000 3.192 316 K HA -0.123 4.196 4.320 -0.001 0.000 0.278 316 K C -0.287 176.232 176.600 -0.135 0.000 1.164 316 K CA 0.188 56.398 56.287 -0.128 0.000 0.816 316 K CB -1.343 31.078 32.500 -0.131 0.000 1.256 316 K HN 0.511 nan 8.250 nan 0.000 0.497 317 L N 1.487 122.601 121.223 -0.181 0.000 2.416 317 L HA 0.197 4.537 4.340 -0.001 0.000 0.272 317 L C 0.180 177.014 176.870 -0.061 0.000 1.161 317 L CA 1.015 55.708 54.840 -0.246 0.000 0.845 317 L CB 1.181 42.890 42.059 -0.584 0.000 1.119 317 L HN 0.196 nan 8.230 nan 0.000 0.464 318 S N 3.720 119.535 115.700 0.192 0.000 2.638 318 S HA 0.312 4.782 4.470 -0.001 0.000 0.302 318 S C 0.165 174.765 174.600 0.001 0.000 1.096 318 S CA -0.676 57.590 58.200 0.110 0.000 0.953 318 S CB 1.334 64.582 63.200 0.081 0.000 1.107 318 S HN 0.672 nan 8.310 nan 0.000 0.503 319 N N 1.528 120.204 118.700 -0.040 0.000 3.193 319 N HA 0.066 4.805 4.740 -0.001 0.000 0.312 319 N C -0.646 174.804 175.510 -0.099 0.000 1.261 319 N CA 0.178 53.202 53.050 -0.044 0.000 1.208 319 N CB -0.041 38.439 38.487 -0.011 0.000 1.471 319 N HN 0.147 nan 8.380 nan 0.000 0.548 320 K N 0.784 121.078 120.400 -0.177 0.000 2.371 320 K HA 0.339 4.659 4.320 -0.001 0.000 0.251 320 K C 0.405 176.934 176.600 -0.118 0.000 0.934 320 K CA -0.422 55.721 56.287 -0.239 0.000 0.798 320 K CB 1.685 33.851 32.500 -0.556 0.000 1.204 320 K HN 0.216 nan 8.250 nan 0.000 0.427 321 A N 2.874 125.652 122.820 -0.070 0.000 1.896 321 A HA -0.274 4.046 4.320 -0.001 0.000 0.220 321 A C 1.641 179.253 177.584 0.046 0.000 1.206 321 A CA 2.748 54.779 52.037 -0.010 0.000 0.647 321 A CB -0.681 18.302 19.000 -0.028 0.000 0.828 321 A HN 0.908 nan 8.150 nan 0.000 0.455 322 D N -1.648 118.772 120.400 0.033 0.000 2.144 322 D HA -0.168 4.471 4.640 -0.001 0.000 0.199 322 D C 1.718 178.148 176.300 0.216 0.000 0.984 322 D CA 1.699 55.775 54.000 0.127 0.000 0.834 322 D CB -0.350 40.518 40.800 0.112 0.000 0.955 322 D HN 0.763 nan 8.370 nan 0.000 0.465 323 H N -0.337 118.723 119.070 -0.016 0.000 2.357 323 H HA -0.021 4.534 4.556 -0.001 0.000 0.301 323 H C 2.009 177.300 175.328 -0.060 0.000 1.082 323 H CA 0.936 56.940 56.048 -0.073 0.000 1.342 323 H CB 0.208 29.907 29.762 -0.105 0.000 1.389 323 H HN 0.118 nan 8.280 nan 0.000 0.511 324 K N 0.319 120.793 120.400 0.124 0.000 2.097 324 K HA -0.191 4.128 4.320 -0.001 0.000 0.206 324 K C 1.990 178.633 176.600 0.073 0.000 1.049 324 K CA 1.229 57.570 56.287 0.090 0.000 0.933 324 K CB -0.163 32.378 32.500 0.069 0.000 0.717 324 K HN 0.252 nan 8.250 nan 0.000 0.442 325 Y N 1.051 121.342 120.300 -0.016 0.000 2.145 325 Y HA -0.282 4.268 4.550 -0.001 0.000 0.286 325 Y C 2.185 178.029 175.900 -0.093 0.000 1.145 325 Y CA 1.046 59.125 58.100 -0.036 0.000 1.148 325 Y CB -0.434 38.013 38.460 -0.021 0.000 0.981 325 Y HN 0.035 nan 8.280 nan 0.000 0.507 326 C N -0.591 118.581 119.300 -0.214 0.000 2.435 326 C HA -0.150 4.310 4.460 -0.001 0.000 0.279 326 C C 2.642 177.284 174.990 -0.580 0.000 1.321 326 C CA 1.292 59.949 59.018 -0.602 0.000 1.752 326 C CB -1.524 25.776 27.740 -0.734 0.000 1.959 326 C HN 0.661 nan 8.230 nan 0.000 0.500 327 H N 1.414 120.241 119.070 -0.405 0.000 2.319 327 H HA -0.094 4.462 4.556 -0.001 0.000 0.299 327 H C 2.265 177.472 175.328 -0.201 0.000 1.092 327 H CA 2.111 58.001 56.048 -0.264 0.000 1.302 327 H CB -0.451 29.207 29.762 -0.173 0.000 1.373 327 H HN 0.312 nan 8.280 nan 0.000 0.497 328 S N 0.249 115.848 115.700 -0.169 0.000 2.365 328 S HA -0.130 4.340 4.470 -0.001 0.000 0.225 328 S C 2.512 177.004 174.600 -0.180 0.000 1.039 328 S CA 1.381 59.455 58.200 -0.210 0.000 1.033 328 S CB -0.314 62.730 63.200 -0.261 0.000 0.887 328 S HN 0.370 nan 8.310 nan 0.000 0.447 329 L N 0.893 121.951 121.223 -0.275 0.000 2.093 329 L HA -0.090 4.250 4.340 -0.001 0.000 0.208 329 L C 2.793 179.739 176.870 0.125 0.000 1.085 329 L CA 1.099 55.872 54.840 -0.111 0.000 0.755 329 L CB -0.793 41.201 42.059 -0.108 0.000 0.904 329 L HN 0.317 nan 8.230 nan 0.000 0.435 330 A N 0.484 123.386 122.820 0.136 0.000 1.877 330 A HA -0.214 4.106 4.320 -0.001 0.000 0.216 330 A C 2.338 180.114 177.584 0.321 0.000 1.186 330 A CA 1.636 53.906 52.037 0.387 0.000 0.620 330 A CB -0.358 18.815 19.000 0.289 0.000 0.822 330 A HN 0.299 nan 8.150 nan 0.000 0.443 331 K N -0.634 119.880 120.400 0.189 0.000 2.103 331 K HA -0.174 4.146 4.320 -0.001 0.000 0.207 331 K C 2.093 178.770 176.600 0.129 0.000 1.048 331 K CA 1.350 57.725 56.287 0.147 0.000 0.930 331 K CB -0.091 32.431 32.500 0.037 0.000 0.716 331 K HN 0.401 nan 8.250 nan 0.000 0.444 332 E N 0.744 120.998 120.200 0.090 0.000 2.072 332 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 332 E C 2.001 178.640 176.600 0.065 0.000 0.985 332 E CA 0.942 57.377 56.400 0.058 0.000 0.801 332 E CB 0.044 29.761 29.700 0.028 0.000 0.750 332 E HN 0.038 nan 8.360 nan 0.000 0.452 333 V N 0.058 120.038 119.914 0.110 0.000 2.323 333 V HA -0.188 3.932 4.120 -0.001 0.000 0.244 333 V C 2.109 178.150 176.094 -0.088 0.000 1.041 333 V CA 1.545 63.851 62.300 0.010 0.000 1.025 333 V CB -0.515 31.327 31.823 0.031 0.000 0.656 333 V HN 0.157 nan 8.190 nan 0.000 0.451 334 F N -0.032 119.947 119.950 0.048 0.000 2.569 334 F HA 0.369 4.895 4.527 -0.001 0.000 0.295 334 F C 1.962 177.781 175.800 0.031 0.000 1.115 334 F CA 0.805 58.829 58.000 0.039 0.000 1.450 334 F CB -0.519 38.521 39.000 0.066 0.000 1.107 334 F HN 0.285 nan 8.300 nan 0.000 0.563 335 G N 0.921 109.835 108.800 0.190 0.000 2.665 335 G HA2 -0.415 3.544 3.960 -0.001 0.000 0.326 335 G HA3 -0.415 3.544 3.960 -0.001 0.000 0.326 335 G C 1.553 176.524 174.900 0.118 0.000 1.231 335 G CA 0.406 45.574 45.100 0.113 0.000 0.992 335 G HN 0.547 nan 8.290 nan 0.000 0.549 336 G N -0.483 108.368 108.800 0.086 0.000 2.432 336 G HA2 0.029 3.989 3.960 -0.001 0.000 0.219 336 G HA3 0.029 3.989 3.960 -0.001 0.000 0.219 336 G C 1.096 176.054 174.900 0.098 0.000 1.135 336 G CA 1.561 46.703 45.100 0.071 0.000 0.767 336 G HN 0.625 nan 8.290 nan 0.000 0.550 337 D N -0.059 120.432 120.400 0.152 0.000 2.323 337 D HA 0.135 4.774 4.640 -0.001 0.000 0.239 337 D C 0.544 176.974 176.300 0.216 0.000 1.129 337 D CA 0.057 54.171 54.000 0.191 0.000 0.865 337 D CB 0.183 41.130 40.800 0.245 0.000 0.913 337 D HN 0.220 nan 8.370 nan 0.000 0.517 338 M N 0.961 120.671 119.600 0.184 0.000 2.209 338 M HA 0.214 4.693 4.480 -0.001 0.000 0.355 338 M C -0.656 175.713 176.300 0.116 0.000 1.171 338 M CA -0.466 54.911 55.300 0.128 0.000 1.069 338 M CB 1.246 33.953 32.600 0.179 0.000 1.622 338 M HN -0.171 nan 8.290 nan 0.000 0.459 339 L N 4.227 125.535 121.223 0.141 0.000 2.397 339 L HA 0.142 4.481 4.340 -0.001 0.000 0.271 339 L C 0.346 177.311 176.870 0.157 0.000 1.148 339 L CA 0.041 54.976 54.840 0.157 0.000 0.825 339 L CB 0.802 43.000 42.059 0.231 0.000 1.117 339 L HN 0.784 nan 8.230 nan 0.000 0.456 340 D N 2.320 122.778 120.400 0.096 0.000 2.355 340 D HA 0.021 4.660 4.640 -0.001 0.000 0.218 340 D C 0.145 176.489 176.300 0.072 0.000 1.004 340 D CA 0.595 54.648 54.000 0.088 0.000 0.880 340 D CB 0.545 41.363 40.800 0.029 0.000 0.911 340 D HN 0.126 nan 8.370 nan 0.000 0.528 341 V N 1.112 121.063 119.914 0.061 0.000 2.715 341 V HA 0.442 4.562 4.120 -0.001 0.000 0.310 341 V C -0.270 175.890 176.094 0.110 0.000 1.054 341 V CA -0.958 61.314 62.300 -0.046 0.000 0.928 341 V CB 1.790 33.587 31.823 -0.044 0.000 1.007 341 V HN -0.017 nan 8.190 nan 0.000 0.437 342 F N 2.368 122.417 119.950 0.165 0.000 2.654 342 F HA 0.860 5.386 4.527 -0.000 0.000 0.334 342 F C -1.019 174.808 175.800 0.045 0.000 1.078 342 F CA -1.493 56.581 58.000 0.123 0.000 0.986 342 F CB 1.436 40.435 39.000 -0.002 0.000 1.362 342 F HN 0.283 nan 8.300 nan 0.000 0.498 343 L N 4.133 125.540 121.223 0.306 0.000 2.277 343 L HA 0.544 4.884 4.340 -0.001 0.000 0.284 343 L C -2.397 174.580 176.870 0.177 0.000 1.028 343 L CA -2.833 52.028 54.840 0.035 0.000 0.835 343 L CB 0.758 42.592 42.059 -0.375 0.000 1.215 343 L HN 0.376 nan 8.230 nan 0.000 0.425 344 P HA 0.085 nan 4.420 nan 0.000 0.272 344 P C -0.862 176.544 177.300 0.176 0.000 1.230 344 P CA -0.563 62.693 63.100 0.260 0.000 0.788 344 P CB 0.712 32.625 31.700 0.355 0.000 0.949 345 R N 2.531 123.097 120.500 0.111 0.000 2.298 345 R HA 0.474 4.814 4.340 -0.001 0.000 0.310 345 R C -0.858 175.548 176.300 0.176 0.000 1.068 345 R CA -0.247 55.923 56.100 0.116 0.000 0.957 345 R CB -0.178 30.165 30.300 0.071 0.000 1.003 345 R HN 0.503 nan 8.270 nan 0.000 0.454 346 L N 3.314 124.691 121.223 0.256 0.000 2.434 346 L HA 0.238 4.578 4.340 -0.001 0.000 0.260 346 L C 0.259 177.205 176.870 0.128 0.000 0.983 346 L CA -1.026 53.915 54.840 0.168 0.000 0.820 346 L CB 2.322 44.445 42.059 0.106 0.000 1.361 346 L HN 0.648 nan 8.230 nan 0.000 0.410 347 D N 1.649 122.092 120.400 0.071 0.000 2.149 347 D HA -0.136 4.504 4.640 -0.001 0.000 0.198 347 D C 1.802 178.154 176.300 0.086 0.000 0.990 347 D CA 1.747 55.792 54.000 0.076 0.000 0.839 347 D CB 0.071 40.910 40.800 0.065 0.000 0.948 347 D HN 0.853 nan 8.370 nan 0.000 0.460 348 G N 0.047 108.845 108.800 -0.003 0.000 2.476 348 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.218 348 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.218 348 G C 1.592 176.460 174.900 -0.052 0.000 1.164 348 G CA 0.398 45.449 45.100 -0.080 0.000 0.768 348 G HN 0.264 nan 8.290 nan 0.000 0.560 349 F N 0.800 120.777 119.950 0.046 0.000 2.134 349 F HA -0.006 4.521 4.527 -0.001 0.000 0.299 349 F C 2.828 178.662 175.800 0.057 0.000 1.097 349 F CA 1.369 59.391 58.000 0.036 0.000 1.264 349 F CB -0.051 38.947 39.000 -0.003 0.000 1.001 349 F HN 0.178 nan 8.300 nan 0.000 0.479 350 E N 0.008 120.348 120.200 0.233 0.000 2.031 350 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 350 E C 2.414 179.080 176.600 0.110 0.000 0.994 350 E CA 0.922 57.406 56.400 0.139 0.000 0.800 350 E CB -0.035 29.723 29.700 0.098 0.000 0.752 350 E HN 0.186 nan 8.360 nan 0.000 0.447 351 R N 0.342 120.916 120.500 0.124 0.000 2.073 351 R HA -0.111 4.228 4.340 -0.001 0.000 0.234 351 R C 2.453 178.835 176.300 0.137 0.000 1.134 351 R CA 0.991 57.151 56.100 0.100 0.000 0.952 351 R CB -1.331 29.030 30.300 0.103 0.000 0.850 351 R HN 0.325 nan 8.270 nan 0.000 0.433 352 C N -0.105 119.332 119.300 0.229 0.000 2.425 352 C HA -0.037 4.422 4.460 -0.001 0.000 0.277 352 C C 2.759 177.862 174.990 0.189 0.000 1.280 352 C CA 0.790 59.947 59.018 0.233 0.000 1.744 352 C CB -1.477 26.410 27.740 0.245 0.000 1.989 352 C HN 0.662 nan 8.230 nan 0.000 0.491 353 G N 0.207 109.122 108.800 0.193 0.000 2.442 353 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.219 353 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.219 353 G C 1.462 176.206 174.900 -0.261 0.000 1.141 353 G CA 0.869 46.042 45.100 0.122 0.000 0.763 353 G HN 0.677 nan 8.290 nan 0.000 0.554 354 E N 0.537 120.654 120.200 -0.138 0.000 2.058 354 E HA -0.126 4.224 4.350 -0.001 0.000 0.194 354 E C 2.528 179.017 176.600 -0.185 0.000 0.997 354 E CA 1.466 57.764 56.400 -0.171 0.000 0.801 354 E CB -0.086 29.575 29.700 -0.065 0.000 0.746 354 E HN 0.572 nan 8.360 nan 0.000 0.450 355 S N -0.402 115.246 115.700 -0.087 0.000 2.660 355 S HA 0.089 4.558 4.470 -0.001 0.000 0.227 355 S C 0.132 174.769 174.600 0.061 0.000 0.948 355 S CA -0.480 57.729 58.200 0.015 0.000 0.948 355 S CB -0.496 62.734 63.200 0.049 0.000 0.779 355 S HN 0.297 nan 8.310 nan 0.000 0.487 356 F N 1.191 120.992 119.950 -0.248 0.000 3.027 356 F HA -0.175 4.352 4.527 -0.001 0.000 0.276 356 F C -0.205 175.493 175.800 -0.170 0.000 0.967 356 F CA 0.449 58.083 58.000 -0.609 0.000 0.929 356 F CB -1.855 36.807 39.000 -0.564 0.000 0.873 356 F HN 0.284 nan 8.300 nan 0.000 0.787 357 D N -0.755 119.777 120.400 0.220 0.000 2.340 357 D HA 0.421 5.061 4.640 -0.001 0.000 0.240 357 D C 0.272 176.881 176.300 0.515 0.000 1.001 357 D CA -0.353 53.859 54.000 0.353 0.000 0.888 357 D CB 1.744 42.692 40.800 0.246 0.000 1.310 357 D HN -0.061 nan 8.370 nan 0.000 0.474 358 T N -0.092 114.729 114.554 0.445 0.000 2.922 358 T HA 0.221 4.570 4.350 -0.001 0.000 0.285 358 T C 1.670 176.532 174.700 0.271 0.000 1.005 358 T CA -0.639 61.672 62.100 0.352 0.000 1.061 358 T CB 1.081 70.207 68.868 0.432 0.000 1.007 358 T HN 0.208 nan 8.240 nan 0.000 0.502 359 V N 2.548 122.584 119.914 0.202 0.000 3.078 359 V HA -0.006 4.113 4.120 -0.001 0.000 0.265 359 V C 1.816 177.975 176.094 0.107 0.000 1.122 359 V CA 1.016 63.356 62.300 0.066 0.000 1.141 359 V CB -0.866 30.886 31.823 -0.120 0.000 0.735 359 V HN 0.732 nan 8.190 nan 0.000 0.498 360 I N 2.129 122.820 120.570 0.202 0.000 2.494 360 I HA -0.052 4.118 4.170 -0.001 0.000 0.250 360 I C 2.758 179.094 176.117 0.365 0.000 1.112 360 I CA 1.887 63.331 61.300 0.240 0.000 1.438 360 I CB -0.985 37.133 38.000 0.196 0.000 1.111 360 I HN 0.607 nan 8.210 nan 0.000 0.431 361 S N 1.307 117.188 115.700 0.302 0.000 2.461 361 S HA 0.179 4.648 4.470 -0.001 0.000 0.228 361 S C 1.358 176.186 174.600 0.379 0.000 1.005 361 S CA 0.047 58.458 58.200 0.350 0.000 0.942 361 S CB -0.445 62.873 63.200 0.197 0.000 0.776 361 S HN 0.270 nan 8.310 nan 0.000 0.514 362 A N 2.890 125.857 122.820 0.245 0.000 2.548 362 A HA 0.241 4.561 4.320 -0.001 0.000 0.247 362 A C 0.427 177.968 177.584 -0.072 0.000 1.067 362 A CA -0.285 51.822 52.037 0.117 0.000 0.757 362 A CB -0.322 18.724 19.000 0.076 0.000 0.996 362 A HN 0.457 nan 8.150 nan 0.000 0.504 363 N N 3.514 122.145 118.700 -0.115 0.000 2.416 363 N HA 0.151 4.890 4.740 -0.001 0.000 0.265 363 N C -1.836 173.449 175.510 -0.375 0.000 1.195 363 N CA -1.929 50.874 53.050 -0.411 0.000 0.943 363 N CB 1.034 39.436 38.487 -0.141 0.000 1.115 363 N HN 0.222 nan 8.380 nan 0.000 0.481 364 P HA -0.109 nan 4.420 nan 0.000 0.217 364 P C 0.658 177.875 177.300 -0.138 0.000 1.148 364 P CA 1.180 64.094 63.100 -0.310 0.000 0.828 364 P CB 0.223 31.704 31.700 -0.366 0.000 0.783 365 A N -1.566 121.156 122.820 -0.164 0.000 2.067 365 A HA -0.090 4.230 4.320 -0.001 0.000 0.219 365 A C 2.083 179.646 177.584 -0.034 0.000 1.158 365 A CA 1.876 53.867 52.037 -0.076 0.000 0.661 365 A CB -1.349 17.610 19.000 -0.069 0.000 0.801 365 A HN 0.151 nan 8.150 nan 0.000 0.452 366 T N -2.232 112.306 114.554 -0.027 0.000 3.015 366 T HA 0.124 4.474 4.350 -0.001 0.000 0.250 366 T C 0.307 175.025 174.700 0.029 0.000 1.057 366 T CA -0.284 61.817 62.100 0.001 0.000 1.066 366 T CB -0.225 68.646 68.868 0.005 0.000 0.959 366 T HN 0.389 nan 8.240 nan 0.000 0.488 367 Y N 3.140 123.391 120.300 -0.082 0.000 2.852 367 Y HA 0.091 4.641 4.550 -0.001 0.000 0.343 367 Y C 0.344 176.215 175.900 -0.048 0.000 1.280 367 Y CA -0.575 57.486 58.100 -0.065 0.000 1.604 367 Y CB 0.171 38.579 38.460 -0.087 0.000 1.216 367 Y HN -0.100 nan 8.280 nan 0.000 0.541 368 V N 8.336 127.922 119.914 -0.545 0.000 2.223 368 V HA 0.631 4.751 4.120 -0.001 0.000 0.249 368 V C 0.306 175.978 176.094 -0.704 0.000 1.233 368 V CA 1.049 63.081 62.300 -0.446 0.000 1.131 368 V CB -1.105 30.558 31.823 -0.267 0.000 1.298 368 V HN 1.046 nan 8.190 nan 0.000 0.498 369 G N 3.038 111.467 108.800 -0.618 0.000 2.321 369 G HA2 0.295 4.255 3.960 -0.001 0.000 0.296 369 G HA3 0.295 4.255 3.960 -0.001 0.000 0.296 369 G C -0.789 174.121 174.900 0.018 0.000 1.287 369 G CA -0.076 44.791 45.100 -0.389 0.000 0.846 369 G HN 0.652 nan 8.290 nan 0.000 0.508 370 S N -0.420 115.371 115.700 0.153 0.000 2.562 370 S HA 0.468 4.938 4.470 -0.001 0.000 0.281 370 S C 1.750 176.474 174.600 0.207 0.000 1.333 370 S CA 0.874 59.159 58.200 0.142 0.000 1.052 370 S CB 0.955 64.206 63.200 0.085 0.000 0.884 370 S HN 1.833 nan 8.310 nan 0.000 0.506 371 A N 4.155 127.035 122.820 0.100 0.000 1.930 371 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 371 A C 1.852 179.413 177.584 -0.037 0.000 1.175 371 A CA 1.559 53.614 52.037 0.031 0.000 0.627 371 A CB -0.622 18.381 19.000 0.004 0.000 0.815 371 A HN 0.927 nan 8.150 nan 0.000 0.443 372 D N 0.168 120.559 120.400 -0.015 0.000 2.144 372 D HA -0.077 4.563 4.640 -0.001 0.000 0.199 372 D C 2.259 178.523 176.300 -0.060 0.000 0.984 372 D CA 1.388 55.367 54.000 -0.036 0.000 0.834 372 D CB -0.241 40.550 40.800 -0.014 0.000 0.955 372 D HN 0.439 nan 8.370 nan 0.000 0.465 373 A N 1.431 124.233 122.820 -0.029 0.000 1.902 373 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 373 A C 2.304 179.771 177.584 -0.195 0.000 1.181 373 A CA 0.780 52.788 52.037 -0.047 0.000 0.623 373 A CB -0.812 18.233 19.000 0.074 0.000 0.818 373 A HN 0.212 nan 8.150 nan 0.000 0.443 374 L N -0.676 120.335 121.223 -0.354 0.000 2.017 374 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 374 L C 2.583 179.241 176.870 -0.354 0.000 1.073 374 L CA 2.102 56.575 54.840 -0.611 0.000 0.745 374 L CB -0.412 41.102 42.059 -0.908 0.000 0.894 374 L HN 0.425 nan 8.230 nan 0.000 0.432 375 K N -0.273 119.983 120.400 -0.240 0.000 2.032 375 K HA -0.196 4.123 4.320 -0.001 0.000 0.209 375 K C 1.791 178.305 176.600 -0.144 0.000 1.048 375 K CA 1.758 57.949 56.287 -0.160 0.000 0.927 375 K CB -0.246 32.190 32.500 -0.108 0.000 0.712 375 K HN 0.372 nan 8.250 nan 0.000 0.441 376 N N 0.748 119.367 118.700 -0.135 0.000 2.166 376 N HA -0.147 4.592 4.740 -0.001 0.000 0.186 376 N C 1.665 177.077 175.510 -0.163 0.000 1.019 376 N CA 1.404 54.389 53.050 -0.109 0.000 0.856 376 N CB -0.277 38.166 38.487 -0.074 0.000 0.993 376 N HN 0.219 nan 8.380 nan 0.000 0.426 377 A N 1.119 123.764 122.820 -0.293 0.000 1.929 377 A HA -0.069 4.251 4.320 -0.001 0.000 0.216 377 A C 2.264 179.610 177.584 -0.396 0.000 1.176 377 A CA 0.934 52.640 52.037 -0.551 0.000 0.628 377 A CB -0.375 18.090 19.000 -0.893 0.000 0.816 377 A HN 0.219 nan 8.150 nan 0.000 0.444 378 R N 0.038 120.386 120.500 -0.254 0.000 2.083 378 R HA -0.112 4.228 4.340 -0.001 0.000 0.237 378 R C 1.885 178.146 176.300 -0.065 0.000 1.137 378 R CA 1.962 57.990 56.100 -0.121 0.000 0.951 378 R CB -0.438 29.806 30.300 -0.092 0.000 0.851 378 R HN 0.533 nan 8.270 nan 0.000 0.434 379 I N 0.848 121.372 120.570 -0.076 0.000 2.264 379 I HA -0.251 3.919 4.170 -0.001 0.000 0.248 379 I C 2.611 178.728 176.117 0.000 0.000 1.111 379 I CA 1.254 62.526 61.300 -0.046 0.000 1.382 379 I CB -0.469 37.504 38.000 -0.046 0.000 1.060 379 I HN 0.328 nan 8.210 nan 0.000 0.418 380 A N 0.900 123.732 122.820 0.021 0.000 1.902 380 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 380 A C 2.570 180.273 177.584 0.198 0.000 1.181 380 A CA 1.887 53.993 52.037 0.115 0.000 0.623 380 A CB -0.806 18.313 19.000 0.198 0.000 0.818 380 A HN 0.429 nan 8.150 nan 0.000 0.443 381 A N -0.346 122.616 122.820 0.236 0.000 1.933 381 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 381 A C 1.927 179.628 177.584 0.195 0.000 1.175 381 A CA 1.651 53.854 52.037 0.277 0.000 0.628 381 A CB -0.482 18.683 19.000 0.275 0.000 0.814 381 A HN 0.644 nan 8.150 nan 0.000 0.444 382 E N -0.138 120.120 120.200 0.097 0.000 2.047 382 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 382 E C 1.461 178.157 176.600 0.160 0.000 0.987 382 E CA 1.131 57.562 56.400 0.051 0.000 0.799 382 E CB -0.178 29.396 29.700 -0.211 0.000 0.752 382 E HN 0.518 nan 8.360 nan 0.000 0.449 383 D N 0.322 120.785 120.400 0.104 0.000 2.117 383 D HA -0.165 4.475 4.640 -0.001 0.000 0.197 383 D C 1.673 178.014 176.300 0.069 0.000 0.987 383 D CA 0.780 54.826 54.000 0.077 0.000 0.829 383 D CB -0.305 40.507 40.800 0.020 0.000 0.961 383 D HN 0.096 nan 8.370 nan 0.000 0.460 384 F N 1.650 121.564 119.950 -0.060 0.000 2.146 384 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 384 F C 2.182 177.890 175.800 -0.154 0.000 1.096 384 F CA 1.405 59.322 58.000 -0.138 0.000 1.275 384 F CB -0.268 38.630 39.000 -0.169 0.000 1.008 384 F HN -0.068 nan 8.300 nan 0.000 0.480 385 A N -0.020 122.727 122.820 -0.121 0.000 1.930 385 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 385 A C 2.132 179.586 177.584 -0.216 0.000 1.175 385 A CA 1.785 53.677 52.037 -0.242 0.000 0.627 385 A CB -0.707 18.283 19.000 -0.017 0.000 0.815 385 A HN 0.369 nan 8.150 nan 0.000 0.443 386 K N 0.312 120.642 120.400 -0.118 0.000 2.057 386 K HA 0.059 4.378 4.320 -0.001 0.000 0.206 386 K C 1.984 178.514 176.600 -0.117 0.000 1.050 386 K CA 1.583 57.757 56.287 -0.189 0.000 0.935 386 K CB -0.574 31.797 32.500 -0.215 0.000 0.715 386 K HN 0.295 nan 8.250 nan 0.000 0.439 387 A N 0.091 122.815 122.820 -0.159 0.000 1.902 387 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 387 A C 2.317 179.781 177.584 -0.199 0.000 1.181 387 A CA 1.894 53.838 52.037 -0.155 0.000 0.623 387 A CB -0.806 18.101 19.000 -0.155 0.000 0.818 387 A HN 0.127 nan 8.150 nan 0.000 0.443 388 V N -1.381 118.288 119.914 -0.408 0.000 2.358 388 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 388 V C 2.262 178.238 176.094 -0.196 0.000 1.047 388 V CA 2.027 64.071 62.300 -0.426 0.000 1.035 388 V CB -0.924 30.366 31.823 -0.889 0.000 0.658 388 V HN 0.632 nan 8.190 nan 0.000 0.452 389 F N 1.455 121.222 119.950 -0.306 0.000 2.095 389 F HA -0.225 4.302 4.527 -0.001 0.000 0.298 389 F C 2.224 177.990 175.800 -0.057 0.000 1.104 389 F CA 2.117 60.001 58.000 -0.194 0.000 1.232 389 F CB -0.180 38.702 39.000 -0.196 0.000 0.987 389 F HN 0.223 nan 8.300 nan 0.000 0.475 390 D N -0.191 120.231 120.400 0.036 0.000 2.178 390 D HA -0.154 4.486 4.640 -0.001 0.000 0.202 390 D C 2.197 178.495 176.300 -0.003 0.000 0.974 390 D CA 0.928 54.935 54.000 0.012 0.000 0.841 390 D CB -0.386 40.444 40.800 0.049 0.000 0.953 390 D HN 0.183 nan 8.370 nan 0.000 0.478 391 R N 1.110 121.611 120.500 0.001 0.000 2.075 391 R HA 0.013 4.353 4.340 -0.001 0.000 0.232 391 R C 2.133 178.484 176.300 0.084 0.000 1.126 391 R CA 0.888 57.027 56.100 0.066 0.000 0.963 391 R CB -0.699 29.658 30.300 0.096 0.000 0.858 391 R HN 0.155 nan 8.270 nan 0.000 0.435 392 I N 0.437 121.003 120.570 -0.006 0.000 2.315 392 I HA -0.171 3.999 4.170 -0.001 0.000 0.248 392 I C 2.057 178.063 176.117 -0.185 0.000 1.117 392 I CA 1.383 62.635 61.300 -0.080 0.000 1.404 392 I CB -0.394 37.532 38.000 -0.123 0.000 1.071 392 I HN 0.281 nan 8.210 nan 0.000 0.419 393 E N 1.489 121.567 120.200 -0.204 0.000 2.051 393 E HA -0.279 4.071 4.350 -0.001 0.000 0.192 393 E C 2.043 178.641 176.600 -0.004 0.000 0.991 393 E CA 1.587 57.907 56.400 -0.133 0.000 0.799 393 E CB -0.432 29.205 29.700 -0.106 0.000 0.748 393 E HN 0.377 nan 8.360 nan 0.000 0.449 394 F N 0.505 120.411 119.950 -0.074 0.000 2.126 394 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 394 F C 1.780 177.559 175.800 -0.036 0.000 1.096 394 F CA 1.281 59.260 58.000 -0.036 0.000 1.255 394 F CB -0.146 38.841 39.000 -0.022 0.000 0.997 394 F HN 0.083 nan 8.300 nan 0.000 0.479 395 I N 0.495 121.028 120.570 -0.063 0.000 2.315 395 I HA -0.201 3.968 4.170 -0.001 0.000 0.248 395 I C 2.304 178.312 176.117 -0.182 0.000 1.117 395 I CA 1.339 62.559 61.300 -0.133 0.000 1.404 395 I CB -1.317 36.688 38.000 0.009 0.000 1.071 395 I HN 0.210 nan 8.210 nan 0.000 0.419 396 R N 0.534 120.909 120.500 -0.208 0.000 2.240 396 R HA 0.039 4.379 4.340 -0.001 0.000 0.203 396 R C 2.044 178.310 176.300 -0.056 0.000 1.011 396 R CA 1.039 57.020 56.100 -0.198 0.000 1.007 396 R CB -0.094 29.909 30.300 -0.495 0.000 0.911 396 R HN 0.449 nan 8.270 nan 0.000 0.468 397 S N -0.321 115.326 115.700 -0.088 0.000 2.575 397 S HA 0.082 4.551 4.470 -0.001 0.000 0.215 397 S C 0.312 174.830 174.600 -0.136 0.000 0.966 397 S CA -0.280 57.884 58.200 -0.060 0.000 0.911 397 S CB 0.037 63.218 63.200 -0.032 0.000 0.780 397 S HN 0.153 nan 8.310 nan 0.000 0.514 398 N N 0.000 118.567 118.700 -0.222 0.000 1.763 398 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 398 N CA 0.000 52.917 53.050 -0.222 0.000 0.885 398 N CB 0.000 38.253 38.487 -0.389 0.000 1.341 398 N HN 0.000 nan 8.380 nan 0.000 0.667