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 2q0f_1_B DATA FIRST_RESID 3 DATA SEQUENCE PSPAVVGRSL VNSFKQFVSK DLHTRHVDAT YRLVLDCVAA VDXXMRLYTF DATA SEQUENCE GSTVVYGVHE KGSDVDFVVL NKTDVEDGKX XXXXXXXAKG LQADILAKLA DATA SEQUENCE RVIRQKHLSW NVEEVRXXXV PVVRVKGGGA VDFDITAYRR NGVRNSALLR DATA SEQUENCE AYFEQNPPCR WLSMSIKRWS KQTGLNASVI GGSITSYGFN LMVVYYLLQR DATA SEQUENCE NHLQFVPPST IDVSRVEPLP PHLPLEEPAD EGLELGTQVL DFLHFFLHEF DATA SEQUENCE DSDKQVISLN RPGITTKEEL DWTKSAEDFA RMNGEKVHYQ WCIEDPYELN DATA SEQUENCE LNVGRNVTPL KRDFLRRHLE KARDTALLTI V 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.305 177.300 0.009 0.000 1.155 3 P CA 0.000 63.105 63.100 0.007 0.000 0.800 3 P CB 0.000 31.704 31.700 0.007 0.000 0.726 4 S N 2.000 117.703 115.700 0.006 0.000 2.569 4 S HA 0.224 4.693 4.470 -0.000 0.000 0.274 4 S C -1.237 173.367 174.600 0.006 0.000 1.353 4 S CA -0.264 57.940 58.200 0.007 0.000 1.023 4 S CB 0.514 63.717 63.200 0.004 0.000 0.876 4 S HN 0.086 nan 8.310 nan 0.000 0.540 5 P HA -0.072 nan 4.420 nan 0.000 0.214 5 P C 1.666 178.966 177.300 -0.000 0.000 1.163 5 P CA 2.082 65.189 63.100 0.011 0.000 0.883 5 P CB -0.304 31.407 31.700 0.018 0.000 0.788 6 A N -0.826 121.993 122.820 -0.003 0.000 1.972 6 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 6 A C 2.358 179.932 177.584 -0.017 0.000 1.169 6 A CA 1.622 53.652 52.037 -0.011 0.000 0.635 6 A CB -1.670 17.324 19.000 -0.010 0.000 0.810 6 A HN 0.042 nan 8.150 nan 0.000 0.446 7 V N -0.616 119.290 119.914 -0.014 0.000 2.358 7 V HA -0.204 3.915 4.120 -0.000 0.000 0.246 7 V C 2.578 178.658 176.094 -0.023 0.000 1.047 7 V CA 1.871 64.160 62.300 -0.017 0.000 1.035 7 V CB -0.551 31.265 31.823 -0.012 0.000 0.658 7 V HN 0.373 nan 8.190 nan 0.000 0.452 8 V N 0.815 120.717 119.914 -0.020 0.000 2.287 8 V HA -0.218 3.901 4.120 -0.000 0.000 0.248 8 V C 2.632 178.704 176.094 -0.037 0.000 1.053 8 V CA 2.346 64.629 62.300 -0.028 0.000 1.027 8 V CB -1.349 30.462 31.823 -0.020 0.000 0.646 8 V HN 0.619 nan 8.190 nan 0.000 0.447 9 G N 0.334 109.116 108.800 -0.031 0.000 2.422 9 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 9 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 9 G C 1.621 176.488 174.900 -0.055 0.000 1.146 9 G CA 1.031 46.107 45.100 -0.039 0.000 0.769 9 G HN 0.594 nan 8.290 nan 0.000 0.547 10 R N 0.179 120.650 120.500 -0.049 0.000 2.096 10 R HA 0.009 4.348 4.340 -0.000 0.000 0.235 10 R C 2.441 178.705 176.300 -0.061 0.000 1.127 10 R CA 1.991 58.059 56.100 -0.053 0.000 0.968 10 R CB -0.701 29.575 30.300 -0.040 0.000 0.861 10 R HN 0.260 nan 8.270 nan 0.000 0.440 11 S N 0.252 115.916 115.700 -0.061 0.000 2.383 11 S HA -0.018 4.452 4.470 -0.000 0.000 0.227 11 S C 1.905 176.438 174.600 -0.112 0.000 1.026 11 S CA 0.974 59.129 58.200 -0.075 0.000 0.981 11 S CB -0.159 63.002 63.200 -0.065 0.000 0.818 11 S HN 0.403 nan 8.310 nan 0.000 0.472 12 L N 0.851 122.009 121.223 -0.108 0.000 2.005 12 L HA -0.045 4.294 4.340 -0.000 0.000 0.207 12 L C 2.525 179.320 176.870 -0.125 0.000 1.072 12 L CA 1.022 55.777 54.840 -0.142 0.000 0.744 12 L CB -0.642 41.383 42.059 -0.056 0.000 0.895 12 L HN 0.188 nan 8.230 nan 0.000 0.433 13 V N 0.230 120.094 119.914 -0.082 0.000 2.282 13 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 13 V C 2.049 178.111 176.094 -0.053 0.000 1.057 13 V CA 1.993 64.238 62.300 -0.091 0.000 1.032 13 V CB -0.718 31.024 31.823 -0.136 0.000 0.645 13 V HN 0.520 nan 8.190 nan 0.000 0.447 14 N N 0.452 119.109 118.700 -0.072 0.000 2.512 14 N HA -0.085 4.655 4.740 -0.000 0.000 0.183 14 N C 1.947 177.411 175.510 -0.076 0.000 1.073 14 N CA 1.409 54.426 53.050 -0.056 0.000 0.911 14 N CB -0.101 38.354 38.487 -0.054 0.000 0.964 14 N HN 0.688 nan 8.380 nan 0.000 0.447 15 S N -0.960 114.640 115.700 -0.166 0.000 2.528 15 S HA 0.118 4.588 4.470 -0.000 0.000 0.219 15 S C 1.176 175.614 174.600 -0.270 0.000 0.985 15 S CA -0.071 57.971 58.200 -0.263 0.000 0.914 15 S CB -0.380 62.577 63.200 -0.405 0.000 0.776 15 S HN 0.209 nan 8.310 nan 0.000 0.526 16 F N 1.328 121.295 119.950 0.028 0.000 2.641 16 F HA 0.431 4.958 4.527 -0.000 0.000 0.302 16 F C 1.987 177.879 175.800 0.152 0.000 1.098 16 F CA -0.766 57.316 58.000 0.136 0.000 1.318 16 F CB 0.376 39.494 39.000 0.196 0.000 1.035 16 F HN -0.005 nan 8.300 nan 0.000 0.551 17 K N 0.561 121.083 120.400 0.203 0.000 2.009 17 K HA -0.251 4.068 4.320 -0.000 0.000 0.210 17 K C 2.027 178.714 176.600 0.145 0.000 1.049 17 K CA 1.454 57.822 56.287 0.134 0.000 0.929 17 K CB -0.543 31.994 32.500 0.061 0.000 0.714 17 K HN 0.298 nan 8.250 nan 0.000 0.440 18 Q N 0.230 120.117 119.800 0.146 0.000 2.096 18 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 18 Q C 1.998 178.102 176.000 0.173 0.000 0.982 18 Q CA 1.654 57.533 55.803 0.128 0.000 0.850 18 Q CB -0.416 28.388 28.738 0.109 0.000 0.901 18 Q HN 0.296 nan 8.270 nan 0.000 0.422 19 F N -0.839 119.193 119.950 0.136 0.000 2.146 19 F HA -0.093 4.433 4.527 -0.000 0.000 0.298 19 F C 1.952 177.813 175.800 0.101 0.000 1.096 19 F CA 1.271 59.349 58.000 0.130 0.000 1.275 19 F CB -0.308 38.837 39.000 0.241 0.000 1.008 19 F HN 0.038 nan 8.300 nan 0.000 0.480 20 V N 0.096 120.109 119.914 0.164 0.000 2.970 20 V HA -0.162 3.957 4.120 -0.000 0.000 0.260 20 V C 2.330 178.405 176.094 -0.031 0.000 1.100 20 V CA 1.792 64.125 62.300 0.056 0.000 1.122 20 V CB -0.577 31.398 31.823 0.254 0.000 0.721 20 V HN 0.607 nan 8.190 nan 0.000 0.483 21 S N 0.152 115.843 115.700 -0.014 0.000 2.496 21 S HA 0.006 4.475 4.470 -0.000 0.000 0.224 21 S C 0.985 175.551 174.600 -0.057 0.000 0.996 21 S CA 0.047 58.236 58.200 -0.018 0.000 0.927 21 S CB -0.208 62.997 63.200 0.008 0.000 0.774 21 S HN 0.788 nan 8.310 nan 0.000 0.524 22 K N 0.614 120.943 120.400 -0.118 0.000 2.109 22 K HA 0.374 4.694 4.320 -0.000 0.000 0.243 22 K C -0.992 175.514 176.600 -0.156 0.000 1.006 22 K CA -0.830 55.378 56.287 -0.132 0.000 0.917 22 K CB 0.224 32.636 32.500 -0.147 0.000 1.081 22 K HN -0.119 nan 8.250 nan 0.000 0.468 23 D N 0.963 121.290 120.400 -0.122 0.000 2.371 23 D HA 0.055 4.694 4.640 -0.000 0.000 0.256 23 D C -0.078 176.142 176.300 -0.134 0.000 1.193 23 D CA -0.215 53.730 54.000 -0.092 0.000 0.881 23 D CB 0.749 41.519 40.800 -0.050 0.000 1.143 23 D HN 0.384 nan 8.370 nan 0.000 0.473 24 L N 3.960 125.116 121.223 -0.112 0.000 2.766 24 L HA 0.099 4.438 4.340 -0.000 0.000 0.242 24 L C 0.720 177.549 176.870 -0.069 0.000 1.136 24 L CA -0.146 54.629 54.840 -0.108 0.000 0.933 24 L CB -0.593 41.388 42.059 -0.130 0.000 1.241 24 L HN 0.532 nan 8.230 nan 0.000 0.522 25 H N 0.141 119.031 119.070 -0.299 0.000 2.852 25 H HA 0.062 4.618 4.556 -0.000 0.000 0.362 25 H C 0.562 175.802 175.328 -0.147 0.000 1.122 25 H CA 1.280 56.967 56.048 -0.602 0.000 1.419 25 H CB 1.083 30.597 29.762 -0.414 0.000 1.401 25 H HN 0.131 nan 8.280 nan 0.000 0.609 26 T N 1.027 115.642 114.554 0.102 0.000 3.264 26 T HA 0.217 4.567 4.350 -0.000 0.000 0.257 26 T C 1.345 176.144 174.700 0.166 0.000 0.976 26 T CA -0.515 61.691 62.100 0.176 0.000 0.908 26 T CB 0.023 68.981 68.868 0.150 0.000 1.082 26 T HN 0.505 nan 8.240 nan 0.000 0.567 27 R N 0.151 120.758 120.500 0.177 0.000 2.115 27 R HA 0.033 4.373 4.340 -0.000 0.000 0.226 27 R C 1.669 177.948 176.300 -0.035 0.000 1.100 27 R CA 1.244 57.355 56.100 0.018 0.000 0.980 27 R CB -0.371 29.844 30.300 -0.142 0.000 0.875 27 R HN 0.500 nan 8.270 nan 0.000 0.445 28 H N -0.206 118.892 119.070 0.047 0.000 2.436 28 H HA 0.016 4.571 4.556 -0.000 0.000 0.294 28 H C 2.024 177.365 175.328 0.022 0.000 1.048 28 H CA 1.018 57.096 56.048 0.049 0.000 1.353 28 H CB 0.104 29.921 29.762 0.092 0.000 1.414 28 H HN -0.100 nan 8.280 nan 0.000 0.536 29 V N 0.748 120.702 119.914 0.068 0.000 2.343 29 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 29 V C 1.613 177.785 176.094 0.130 0.000 1.051 29 V CA 2.053 64.358 62.300 0.008 0.000 1.036 29 V CB -0.332 31.405 31.823 -0.143 0.000 0.654 29 V HN 0.408 nan 8.190 nan 0.000 0.451 30 D N 0.640 121.095 120.400 0.092 0.000 2.097 30 D HA -0.114 4.525 4.640 -0.000 0.000 0.195 30 D C 2.212 178.581 176.300 0.115 0.000 0.989 30 D CA 1.657 55.720 54.000 0.106 0.000 0.827 30 D CB -0.409 40.421 40.800 0.050 0.000 0.966 30 D HN 0.420 nan 8.370 nan 0.000 0.456 31 A N -0.116 122.736 122.820 0.054 0.000 1.933 31 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 31 A C 2.276 179.893 177.584 0.055 0.000 1.175 31 A CA 1.901 53.958 52.037 0.035 0.000 0.628 31 A CB -0.839 18.153 19.000 -0.013 0.000 0.814 31 A HN 0.217 nan 8.150 nan 0.000 0.444 32 T N -1.728 112.871 114.554 0.074 0.000 2.867 32 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 32 T C 1.739 176.361 174.700 -0.129 0.000 1.057 32 T CA 1.453 63.565 62.100 0.020 0.000 1.136 32 T CB -0.377 68.538 68.868 0.077 0.000 0.874 32 T HN 0.587 nan 8.240 nan 0.000 0.466 33 Y N 2.090 122.317 120.300 -0.122 0.000 2.145 33 Y HA -0.140 4.410 4.550 -0.000 0.000 0.286 33 Y C 2.450 178.206 175.900 -0.239 0.000 1.145 33 Y CA 1.359 59.314 58.100 -0.241 0.000 1.148 33 Y CB -0.100 38.355 38.460 -0.008 0.000 0.981 33 Y HN -0.020 nan 8.280 nan 0.000 0.507 34 R N -0.493 119.934 120.500 -0.121 0.000 2.092 34 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 34 R C 1.460 177.655 176.300 -0.174 0.000 1.119 34 R CA 1.165 57.172 56.100 -0.155 0.000 0.970 34 R CB -0.488 29.805 30.300 -0.011 0.000 0.864 34 R HN 0.245 nan 8.270 nan 0.000 0.440 35 L N 0.758 121.918 121.223 -0.104 0.000 2.718 35 L HA 0.025 4.365 4.340 -0.000 0.000 0.242 35 L C 0.568 177.407 176.870 -0.052 0.000 1.203 35 L CA 0.561 55.392 54.840 -0.015 0.000 1.011 35 L CB 0.623 42.747 42.059 0.108 0.000 1.250 35 L HN 0.109 nan 8.230 nan 0.000 0.437 36 V N -6.261 113.494 119.914 -0.265 0.000 3.523 36 V HA 0.162 4.281 4.120 -0.000 0.000 0.273 36 V C 1.216 177.076 176.094 -0.390 0.000 1.675 36 V CA -0.064 62.041 62.300 -0.325 0.000 1.079 36 V CB -0.227 31.199 31.823 -0.661 0.000 0.901 36 V HN 0.109 nan 8.190 nan 0.000 0.406 37 L N 1.741 122.684 121.223 -0.467 0.000 2.291 37 L HA 0.226 4.566 4.340 -0.000 0.000 0.214 37 L C 1.783 178.514 176.870 -0.231 0.000 1.120 37 L CA 2.092 56.675 54.840 -0.427 0.000 0.799 37 L CB -0.672 41.066 42.059 -0.537 0.000 0.925 37 L HN 0.344 nan 8.230 nan 0.000 0.446 38 D N -1.762 118.534 120.400 -0.173 0.000 2.277 38 D HA -0.074 4.566 4.640 -0.000 0.000 0.208 38 D C 2.227 178.473 176.300 -0.089 0.000 0.962 38 D CA 0.971 54.906 54.000 -0.110 0.000 0.865 38 D CB -0.231 40.518 40.800 -0.086 0.000 0.939 38 D HN 0.369 nan 8.370 nan 0.000 0.510 39 C N 0.049 119.298 119.300 -0.085 0.000 2.467 39 C HA 0.017 4.477 4.460 -0.000 0.000 0.279 39 C C 2.788 177.744 174.990 -0.058 0.000 1.347 39 C CA 0.007 58.994 59.018 -0.052 0.000 1.748 39 C CB -0.549 27.187 27.740 -0.006 0.000 1.977 39 C HN 0.160 nan 8.230 nan 0.000 0.501 40 V N 1.543 121.403 119.914 -0.090 0.000 2.488 40 V HA -0.104 4.016 4.120 -0.000 0.000 0.246 40 V C 2.745 178.803 176.094 -0.059 0.000 1.046 40 V CA 1.930 64.184 62.300 -0.076 0.000 1.053 40 V CB -1.287 30.475 31.823 -0.103 0.000 0.679 40 V HN 0.536 nan 8.190 nan 0.000 0.458 41 A N 0.531 123.308 122.820 -0.072 0.000 1.978 41 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 41 A C 2.330 179.890 177.584 -0.041 0.000 1.170 41 A CA 1.960 53.965 52.037 -0.054 0.000 0.636 41 A CB -0.712 18.251 19.000 -0.062 0.000 0.810 41 A HN 0.604 nan 8.150 nan 0.000 0.448 42 A N -0.926 121.868 122.820 -0.044 0.000 2.225 42 A HA 0.189 4.509 4.320 -0.000 0.000 0.215 42 A C 1.478 179.048 177.584 -0.023 0.000 1.164 42 A CA 1.642 53.658 52.037 -0.036 0.000 0.710 42 A CB -0.332 18.643 19.000 -0.041 0.000 0.780 42 A HN 0.702 nan 8.150 nan 0.000 0.473 43 V N -1.811 118.091 119.914 -0.020 0.000 3.398 43 V HA 0.271 4.391 4.120 -0.000 0.000 0.298 43 V C -0.174 175.921 176.094 0.002 0.000 1.496 43 V CA 0.012 62.308 62.300 -0.007 0.000 1.044 43 V CB -0.146 31.674 31.823 -0.005 0.000 0.880 43 V HN 0.393 nan 8.190 nan 0.000 0.443 48 R N 2.198 122.751 120.500 0.089 0.000 2.758 48 R HA 0.860 5.200 4.340 -0.000 0.000 0.265 48 R C -1.431 174.921 176.300 0.086 0.000 1.016 48 R CA -0.917 55.220 56.100 0.062 0.000 1.040 48 R CB 2.073 32.426 30.300 0.090 0.000 1.152 48 R HN 0.645 nan 8.270 nan 0.000 0.503 49 L N 1.228 122.453 121.223 0.004 0.000 2.365 49 L HA 0.487 4.827 4.340 -0.000 0.000 0.273 49 L C -1.755 175.221 176.870 0.177 0.000 1.000 49 L CA -0.400 54.492 54.840 0.087 0.000 0.819 49 L CB 1.405 43.383 42.059 -0.135 0.000 1.284 49 L HN 0.483 nan 8.230 nan 0.000 0.418 50 Y N 1.706 122.227 120.300 0.368 0.000 2.442 50 Y HA 0.547 5.097 4.550 -0.000 0.000 0.344 50 Y C -0.042 176.143 175.900 0.474 0.000 0.976 50 Y CA -0.654 57.665 58.100 0.365 0.000 1.040 50 Y CB 2.473 41.073 38.460 0.233 0.000 1.228 50 Y HN 0.562 nan 8.280 nan 0.000 0.451 51 T N 5.212 120.049 114.554 0.472 0.000 2.806 51 T HA 0.520 4.870 4.350 -0.000 0.000 0.290 51 T C -0.712 174.115 174.700 0.211 0.000 0.966 51 T CA -0.367 61.855 62.100 0.204 0.000 1.060 51 T CB 0.046 68.917 68.868 0.006 0.000 0.927 51 T HN 0.468 nan 8.240 nan 0.000 0.485 52 F N -0.178 119.754 119.950 -0.030 0.000 2.790 52 F HA 0.904 5.431 4.527 -0.000 0.000 0.337 52 F C 0.491 176.257 175.800 -0.058 0.000 1.163 52 F CA -0.371 57.615 58.000 -0.022 0.000 0.997 52 F CB 0.743 39.741 39.000 -0.003 0.000 1.437 52 F HN 0.981 nan 8.300 nan 0.000 0.512 53 G N 0.690 109.574 108.800 0.139 0.000 2.545 53 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 53 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 53 G C 0.498 175.410 174.900 0.021 0.000 1.314 53 G CA 0.152 45.261 45.100 0.015 0.000 0.906 53 G HN 1.483 nan 8.290 nan 0.000 0.563 54 S N -0.642 115.071 115.700 0.023 0.000 2.400 54 S HA -0.150 4.320 4.470 -0.000 0.000 0.232 54 S C 2.670 177.348 174.600 0.130 0.000 1.025 54 S CA 3.139 61.390 58.200 0.086 0.000 0.993 54 S CB -0.754 62.550 63.200 0.173 0.000 0.808 54 S HN 2.009 nan 8.310 nan 0.000 0.478 55 T N -1.277 113.325 114.554 0.079 0.000 3.023 55 T HA 0.106 4.455 4.350 -0.000 0.000 0.266 55 T C 1.665 176.405 174.700 0.066 0.000 1.093 55 T CA 0.978 63.137 62.100 0.099 0.000 1.129 55 T CB -0.326 68.551 68.868 0.016 0.000 0.899 55 T HN 0.206 nan 8.240 nan 0.000 0.491 56 V N 1.129 121.062 119.914 0.032 0.000 2.346 56 V HA -0.061 4.058 4.120 -0.000 0.000 0.244 56 V C 2.877 179.001 176.094 0.050 0.000 1.037 56 V CA 0.998 63.324 62.300 0.043 0.000 1.029 56 V CB -0.554 31.306 31.823 0.061 0.000 0.663 56 V HN 0.347 nan 8.190 nan 0.000 0.454 57 V N -0.604 119.319 119.914 0.015 0.000 2.252 57 V HA -0.313 3.806 4.120 -0.000 0.000 0.249 57 V C 2.198 178.254 176.094 -0.063 0.000 1.056 57 V CA 2.412 64.688 62.300 -0.041 0.000 1.022 57 V CB -0.729 30.972 31.823 -0.205 0.000 0.641 57 V HN 0.583 nan 8.190 nan 0.000 0.445 58 Y N 0.020 120.354 120.300 0.057 0.000 2.503 58 Y HA 0.379 4.929 4.550 -0.000 0.000 0.278 58 Y C 2.097 177.950 175.900 -0.079 0.000 1.111 58 Y CA 0.413 58.470 58.100 -0.072 0.000 1.270 58 Y CB -0.434 37.949 38.460 -0.129 0.000 1.063 58 Y HN 0.342 nan 8.280 nan 0.000 0.548 59 G N 0.643 109.510 108.800 0.112 0.000 2.168 59 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.263 59 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.263 59 G C 0.057 175.004 174.900 0.079 0.000 0.977 59 G CA 0.458 45.582 45.100 0.040 0.000 0.659 59 G HN 0.565 nan 8.290 nan 0.000 0.533 60 V N -2.980 117.019 119.914 0.141 0.000 2.769 60 V HA 0.869 4.988 4.120 -0.000 0.000 0.312 60 V C -0.207 176.012 176.094 0.208 0.000 1.061 60 V CA -1.000 61.400 62.300 0.167 0.000 0.931 60 V CB 2.202 34.038 31.823 0.022 0.000 1.010 60 V HN 0.509 nan 8.190 nan 0.000 0.433 61 H N 1.953 121.055 119.070 0.055 0.000 2.622 61 H HA 0.571 5.127 4.556 -0.000 0.000 0.363 61 H C -1.210 174.107 175.328 -0.019 0.000 1.151 61 H CA -0.521 55.544 56.048 0.028 0.000 1.184 61 H CB 2.437 32.221 29.762 0.036 0.000 1.643 61 H HN 0.959 nan 8.280 nan 0.000 0.531 62 E N 3.444 123.359 120.200 -0.475 0.000 2.158 62 E HA 0.128 4.478 4.350 -0.000 0.000 0.271 62 E C 0.477 176.646 176.600 -0.718 0.000 0.911 62 E CA -0.792 55.345 56.400 -0.439 0.000 0.767 62 E CB 1.107 30.741 29.700 -0.111 0.000 1.120 62 E HN 0.563 nan 8.360 nan 0.000 0.405 63 K N 2.442 122.547 120.400 -0.491 0.000 2.228 63 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 63 K C 1.330 177.786 176.600 -0.239 0.000 1.045 63 K CA 1.530 57.581 56.287 -0.394 0.000 0.931 63 K CB -0.084 32.266 32.500 -0.250 0.000 0.727 63 K HN 0.643 nan 8.250 nan 0.000 0.458 64 G N 0.566 109.256 108.800 -0.183 0.000 3.126 64 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.224 64 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.224 64 G C 0.263 175.147 174.900 -0.026 0.000 1.142 64 G CA -0.016 45.039 45.100 -0.075 0.000 0.759 64 G HN 0.294 nan 8.290 nan 0.000 0.550 65 S N 0.724 116.410 115.700 -0.023 0.000 2.586 65 S HA 0.413 4.883 4.470 -0.000 0.000 0.274 65 S C -0.647 174.033 174.600 0.133 0.000 1.281 65 S CA -0.778 57.451 58.200 0.049 0.000 1.035 65 S CB 1.794 65.020 63.200 0.042 0.000 0.962 65 S HN 0.034 nan 8.310 nan 0.000 0.512 66 D N 0.944 121.382 120.400 0.063 0.000 2.419 66 D HA 0.344 4.984 4.640 -0.000 0.000 0.236 66 D C -0.057 176.249 176.300 0.010 0.000 1.165 66 D CA 0.036 54.056 54.000 0.035 0.000 0.882 66 D CB 0.436 41.233 40.800 -0.005 0.000 1.201 66 D HN 0.370 nan 8.370 nan 0.000 0.443 67 V N 1.421 121.308 119.914 -0.045 0.000 2.881 67 V HA 0.327 4.447 4.120 -0.000 0.000 0.316 67 V C -0.281 175.618 176.094 -0.324 0.000 1.070 67 V CA -0.744 61.415 62.300 -0.236 0.000 0.976 67 V CB 2.127 33.744 31.823 -0.343 0.000 1.038 67 V HN 0.447 nan 8.190 nan 0.000 0.446 68 D N 1.982 122.014 120.400 -0.614 0.000 2.391 68 D HA 0.533 5.172 4.640 -0.000 0.000 0.245 68 D C -1.111 174.649 176.300 -0.900 0.000 1.069 68 D CA 0.071 53.632 54.000 -0.732 0.000 0.831 68 D CB 2.217 42.295 40.800 -1.203 0.000 1.204 68 D HN 0.238 nan 8.370 nan 0.000 0.503 69 F N 0.453 120.322 119.950 -0.134 0.000 2.618 69 F HA 0.595 5.122 4.527 -0.000 0.000 0.332 69 F C 0.009 176.012 175.800 0.338 0.000 1.061 69 F CA -1.117 56.936 58.000 0.088 0.000 0.974 69 F CB 2.216 41.250 39.000 0.057 0.000 1.310 69 F HN -0.024 nan 8.300 nan 0.000 0.491 70 V N 2.174 122.461 119.914 0.621 0.000 2.817 70 V HA 0.500 4.620 4.120 -0.000 0.000 0.303 70 V C -1.843 174.441 176.094 0.317 0.000 1.151 70 V CA -0.733 61.834 62.300 0.445 0.000 0.929 70 V CB 2.117 34.163 31.823 0.373 0.000 1.030 70 V HN 0.570 nan 8.190 nan 0.000 0.427 71 V N 8.248 128.264 119.914 0.170 0.000 2.383 71 V HA 0.612 4.731 4.120 -0.000 0.000 0.275 71 V C -0.600 175.557 176.094 0.105 0.000 1.036 71 V CA -0.138 62.225 62.300 0.105 0.000 0.889 71 V CB 1.178 32.998 31.823 -0.005 0.000 0.985 71 V HN 0.760 nan 8.190 nan 0.000 0.459 72 L N 6.554 127.906 121.223 0.215 0.000 2.333 72 L HA 0.504 4.844 4.340 -0.000 0.000 0.280 72 L C 0.358 177.385 176.870 0.261 0.000 1.004 72 L CA -0.650 54.346 54.840 0.260 0.000 0.820 72 L CB 1.696 43.894 42.059 0.231 0.000 1.247 72 L HN 0.608 nan 8.230 nan 0.000 0.416 73 N N 2.875 121.776 118.700 0.334 0.000 2.353 73 N HA -0.090 4.650 4.740 -0.000 0.000 0.248 73 N C 0.917 176.514 175.510 0.146 0.000 1.240 73 N CA 0.412 53.605 53.050 0.239 0.000 0.862 73 N CB 1.152 39.748 38.487 0.181 0.000 1.086 73 N HN 0.619 nan 8.380 nan 0.000 0.453 74 K N 1.432 121.900 120.400 0.113 0.000 2.152 74 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 74 K C 1.390 178.027 176.600 0.061 0.000 1.048 74 K CA 1.842 58.181 56.287 0.088 0.000 0.933 74 K CB -0.072 32.467 32.500 0.066 0.000 0.721 74 K HN 0.728 nan 8.250 nan 0.000 0.447 75 T N -1.151 113.427 114.554 0.041 0.000 2.951 75 T HA -0.062 4.288 4.350 -0.000 0.000 0.268 75 T C 1.264 175.965 174.700 0.001 0.000 1.073 75 T CA 1.043 63.151 62.100 0.013 0.000 1.134 75 T CB -0.134 68.731 68.868 -0.005 0.000 0.884 75 T HN 0.138 nan 8.240 nan 0.000 0.479 76 D N 0.936 121.342 120.400 0.011 0.000 2.224 76 D HA 0.042 4.682 4.640 -0.000 0.000 0.205 76 D C 2.179 178.477 176.300 -0.004 0.000 0.965 76 D CA 0.389 54.387 54.000 -0.003 0.000 0.852 76 D CB -0.129 40.687 40.800 0.027 0.000 0.947 76 D HN 0.294 nan 8.370 nan 0.000 0.494 77 V N 1.754 121.689 119.914 0.035 0.000 2.331 77 V HA -0.160 3.960 4.120 -0.000 0.000 0.242 77 V C 2.365 178.473 176.094 0.023 0.000 1.034 77 V CA 1.637 63.962 62.300 0.042 0.000 1.027 77 V CB -0.433 31.476 31.823 0.142 0.000 0.667 77 V HN 0.299 nan 8.190 nan 0.000 0.457 78 E N 0.714 120.931 120.200 0.028 0.000 2.338 78 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 78 E C 0.783 177.383 176.600 -0.000 0.000 1.007 78 E CA 1.224 57.634 56.400 0.017 0.000 0.849 78 E CB -0.290 29.421 29.700 0.019 0.000 0.774 78 E HN 0.589 nan 8.360 nan 0.000 0.506 79 D N 0.798 121.193 120.400 -0.010 0.000 3.134 79 D HA 0.131 4.770 4.640 -0.000 0.000 0.248 79 D C 1.200 177.475 176.300 -0.042 0.000 1.273 79 D CA 0.174 54.160 54.000 -0.023 0.000 0.904 79 D CB 0.155 40.938 40.800 -0.027 0.000 1.089 79 D HN 0.183 nan 8.370 nan 0.000 0.478 80 G N 1.027 109.803 108.800 -0.041 0.000 2.552 80 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 80 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 80 G C 0.869 175.713 174.900 -0.093 0.000 1.240 80 G CA 0.443 45.501 45.100 -0.071 0.000 0.796 80 G HN 0.353 nan 8.290 nan 0.000 0.568 91 K N 0.830 121.253 120.400 0.037 0.000 2.525 91 K HA 0.182 4.501 4.320 -0.000 0.000 0.192 91 K C 1.087 177.719 176.600 0.053 0.000 1.029 91 K CA 0.988 57.301 56.287 0.043 0.000 1.029 91 K CB -0.010 32.512 32.500 0.035 0.000 0.814 91 K HN 0.626 nan 8.250 nan 0.000 0.503 92 G N 0.292 109.126 108.800 0.057 0.000 4.596 92 G HA2 0.048 4.008 3.960 -0.000 0.000 0.276 92 G HA3 0.048 4.008 3.960 -0.000 0.000 0.276 92 G C 0.679 175.624 174.900 0.075 0.000 1.013 92 G CA -0.385 44.752 45.100 0.062 0.000 0.778 92 G HN 0.171 nan 8.290 nan 0.000 0.389 93 L N -0.262 121.015 121.223 0.091 0.000 2.456 93 L HA 0.101 4.441 4.340 -0.000 0.000 0.224 93 L C 2.520 179.505 176.870 0.191 0.000 1.148 93 L CA 1.052 55.962 54.840 0.116 0.000 0.825 93 L CB 0.157 42.272 42.059 0.093 0.000 0.937 93 L HN 0.270 nan 8.230 nan 0.000 0.450 94 Q N -0.857 119.059 119.800 0.193 0.000 2.123 94 Q HA -0.074 4.266 4.340 -0.000 0.000 0.196 94 Q C 2.393 178.429 176.000 0.061 0.000 0.958 94 Q CA 1.148 57.053 55.803 0.169 0.000 0.841 94 Q CB -0.191 28.636 28.738 0.148 0.000 0.915 94 Q HN 0.637 nan 8.270 nan 0.000 0.455 95 A N 1.488 124.347 122.820 0.064 0.000 1.997 95 A HA -0.281 4.039 4.320 -0.000 0.000 0.221 95 A C 1.364 178.971 177.584 0.038 0.000 1.172 95 A CA 2.142 54.205 52.037 0.044 0.000 0.645 95 A CB -0.544 18.483 19.000 0.045 0.000 0.813 95 A HN 0.275 nan 8.150 nan 0.000 0.454 96 D N -1.281 119.151 120.400 0.053 0.000 2.224 96 D HA -0.016 4.624 4.640 -0.000 0.000 0.205 96 D C 1.482 177.803 176.300 0.037 0.000 0.965 96 D CA 0.668 54.698 54.000 0.050 0.000 0.852 96 D CB -0.104 40.735 40.800 0.065 0.000 0.947 96 D HN 0.440 nan 8.370 nan 0.000 0.494 97 I N -0.154 120.426 120.570 0.016 0.000 3.603 97 I HA 0.047 4.217 4.170 -0.000 0.000 0.297 97 I C 1.506 177.598 176.117 -0.041 0.000 1.269 97 I CA 0.513 61.794 61.300 -0.032 0.000 1.361 97 I CB 0.282 38.207 38.000 -0.125 0.000 1.063 97 I HN -0.063 nan 8.210 nan 0.000 0.448 98 L N -0.504 120.705 121.223 -0.023 0.000 2.307 98 L HA 0.146 4.486 4.340 -0.000 0.000 0.211 98 L C 2.442 179.325 176.870 0.021 0.000 1.099 98 L CA 0.825 55.666 54.840 0.002 0.000 0.816 98 L CB -0.535 41.531 42.059 0.013 0.000 0.952 98 L HN 0.201 nan 8.230 nan 0.000 0.455 99 A N -0.193 122.640 122.820 0.021 0.000 1.970 99 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 99 A C 2.290 179.887 177.584 0.022 0.000 1.170 99 A CA 1.110 53.161 52.037 0.024 0.000 0.645 99 A CB -0.171 18.844 19.000 0.024 0.000 0.816 99 A HN 0.188 nan 8.150 nan 0.000 0.447 100 K N -1.165 119.245 120.400 0.017 0.000 2.365 100 K HA 0.073 4.393 4.320 -0.000 0.000 0.197 100 K C 1.394 178.001 176.600 0.013 0.000 1.042 100 K CA 0.499 56.795 56.287 0.014 0.000 0.987 100 K CB 0.014 32.523 32.500 0.014 0.000 0.779 100 K HN 0.377 nan 8.250 nan 0.000 0.484 101 L N -0.406 120.827 121.223 0.017 0.000 2.388 101 L HA 0.260 4.600 4.340 -0.000 0.000 0.209 101 L C 1.828 178.729 176.870 0.052 0.000 1.061 101 L CA 1.030 55.885 54.840 0.025 0.000 0.834 101 L CB -0.246 41.823 42.059 0.017 0.000 1.029 101 L HN -0.015 nan 8.230 nan 0.000 0.473 102 A N -0.416 122.438 122.820 0.058 0.000 2.125 102 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 102 A C 2.399 180.018 177.584 0.059 0.000 1.156 102 A CA 1.583 53.663 52.037 0.072 0.000 0.671 102 A CB -0.585 18.451 19.000 0.060 0.000 0.794 102 A HN 0.448 nan 8.150 nan 0.000 0.459 103 R N -0.821 119.703 120.500 0.039 0.000 2.062 103 R HA -0.030 4.310 4.340 -0.000 0.000 0.229 103 R C 1.875 178.186 176.300 0.020 0.000 1.128 103 R CA 1.545 57.660 56.100 0.026 0.000 0.960 103 R CB -0.257 30.052 30.300 0.016 0.000 0.855 103 R HN 0.295 nan 8.270 nan 0.000 0.432 104 V N 2.133 122.059 119.914 0.019 0.000 2.379 104 V HA -0.218 3.901 4.120 -0.000 0.000 0.245 104 V C 2.217 178.318 176.094 0.012 0.000 1.044 104 V CA 1.886 64.187 62.300 0.002 0.000 1.036 104 V CB -0.473 31.347 31.823 -0.005 0.000 0.664 104 V HN 0.457 nan 8.190 nan 0.000 0.453 105 I N -1.092 119.522 120.570 0.072 0.000 2.286 105 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 105 I C 2.603 178.787 176.117 0.112 0.000 1.115 105 I CA 1.660 63.049 61.300 0.148 0.000 1.392 105 I CB -0.683 37.486 38.000 0.282 0.000 1.065 105 I HN 0.122 nan 8.210 nan 0.000 0.418 106 R N 0.949 121.497 120.500 0.080 0.000 2.081 106 R HA -0.198 4.141 4.340 -0.000 0.000 0.235 106 R C 2.529 178.812 176.300 -0.028 0.000 1.131 106 R CA 1.970 58.098 56.100 0.046 0.000 0.960 106 R CB -0.515 29.811 30.300 0.043 0.000 0.856 106 R HN 0.608 nan 8.270 nan 0.000 0.436 107 Q N 0.916 120.689 119.800 -0.045 0.000 2.124 107 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 107 Q C 1.276 177.177 176.000 -0.165 0.000 0.977 107 Q CA 1.400 57.153 55.803 -0.082 0.000 0.850 107 Q CB 0.211 28.911 28.738 -0.063 0.000 0.901 107 Q HN 0.121 nan 8.270 nan 0.000 0.429 108 K N -0.402 119.855 120.400 -0.238 0.000 2.314 108 K HA 0.051 4.370 4.320 -0.000 0.000 0.198 108 K C -0.187 175.862 176.600 -0.918 0.000 1.045 108 K CA 0.546 56.530 56.287 -0.505 0.000 0.988 108 K CB 0.411 32.615 32.500 -0.492 0.000 0.783 108 K HN 0.373 nan 8.250 nan 0.000 0.484 109 H N -0.384 118.449 119.070 -0.396 0.000 3.177 109 H HA 0.236 4.792 4.556 -0.000 0.000 0.314 109 H C 0.355 175.525 175.328 -0.263 0.000 1.059 109 H CA -0.206 55.499 56.048 -0.573 0.000 1.515 109 H CB 0.945 29.820 29.762 -1.480 0.000 1.672 109 H HN -0.176 nan 8.280 nan 0.000 0.514 110 L N 0.900 122.075 121.223 -0.079 0.000 2.509 110 L HA 0.010 4.349 4.340 -0.000 0.000 0.222 110 L C 1.634 178.542 176.870 0.065 0.000 1.123 110 L CA 0.647 55.487 54.840 -0.000 0.000 0.856 110 L CB 0.168 42.214 42.059 -0.022 0.000 0.985 110 L HN 0.541 nan 8.230 nan 0.000 0.456 111 S N -2.366 113.390 115.700 0.093 0.000 2.558 111 S HA 0.019 4.489 4.470 -0.000 0.000 0.217 111 S C 0.140 174.948 174.600 0.346 0.000 0.975 111 S CA -0.413 57.897 58.200 0.182 0.000 0.912 111 S CB -0.200 63.109 63.200 0.181 0.000 0.776 111 S HN 0.181 nan 8.310 nan 0.000 0.526 112 W N 3.374 124.707 121.300 0.055 0.000 2.316 112 W HA 0.453 5.113 4.660 -0.000 0.000 0.321 112 W C -0.256 176.262 176.519 -0.002 0.000 1.203 112 W CA -2.116 55.239 57.345 0.017 0.000 1.214 112 W CB -0.244 29.226 29.460 0.016 0.000 1.169 112 W HN 0.158 nan 8.180 nan 0.000 0.561 113 N N 1.855 120.638 118.700 0.138 0.000 2.469 113 N HA 0.284 5.024 4.740 -0.000 0.000 0.239 113 N C -0.861 174.658 175.510 0.016 0.000 1.053 113 N CA -0.413 52.669 53.050 0.053 0.000 0.937 113 N CB 1.110 39.595 38.487 -0.004 0.000 1.163 113 N HN 0.207 nan 8.380 nan 0.000 0.509 114 V N 0.371 120.318 119.914 0.055 0.000 2.357 114 V HA 0.418 4.538 4.120 -0.000 0.000 0.284 114 V C -0.360 175.742 176.094 0.014 0.000 1.018 114 V CA -0.672 61.645 62.300 0.027 0.000 0.841 114 V CB 1.461 33.344 31.823 0.101 0.000 0.991 114 V HN 0.592 nan 8.190 nan 0.000 0.437 115 E N 3.902 124.093 120.200 -0.015 0.000 2.145 115 E HA 0.398 4.748 4.350 -0.000 0.000 0.270 115 E C -0.593 176.008 176.600 0.002 0.000 0.906 115 E CA -0.536 55.860 56.400 -0.006 0.000 0.761 115 E CB 1.434 31.123 29.700 -0.018 0.000 1.116 115 E HN 0.869 nan 8.360 nan 0.000 0.408 116 E N 3.431 123.639 120.200 0.015 0.000 1.941 116 E HA 0.138 4.488 4.350 -0.000 0.000 0.275 116 E C -0.453 176.158 176.600 0.018 0.000 1.113 116 E CA -0.399 56.013 56.400 0.021 0.000 0.878 116 E CB 1.069 30.785 29.700 0.025 0.000 1.070 116 E HN 0.238 nan 8.360 nan 0.000 0.399 117 V N 4.273 124.197 119.914 0.017 0.000 2.655 117 V HA -0.026 4.094 4.120 -0.000 0.000 0.300 117 V C 1.005 177.109 176.094 0.017 0.000 1.044 117 V CA -0.234 62.074 62.300 0.013 0.000 1.095 117 V CB -0.057 31.773 31.823 0.012 0.000 0.952 117 V HN 0.755 nan 8.190 nan 0.000 0.485 123 P HA 0.374 nan 4.420 nan 0.000 0.270 123 P C -0.883 176.455 177.300 0.063 0.000 1.242 123 P CA 0.241 63.374 63.100 0.054 0.000 0.768 123 P CB 1.469 33.201 31.700 0.053 0.000 0.820 124 V N 4.409 124.358 119.914 0.058 0.000 2.760 124 V HA 0.286 4.406 4.120 -0.000 0.000 0.309 124 V C -0.746 175.380 176.094 0.053 0.000 1.077 124 V CA -0.835 61.507 62.300 0.069 0.000 0.910 124 V CB 2.777 34.644 31.823 0.072 0.000 1.008 124 V HN 0.259 nan 8.190 nan 0.000 0.424 125 V N 7.202 127.156 119.914 0.065 0.000 2.311 125 V HA 0.504 4.624 4.120 -0.000 0.000 0.275 125 V C 0.243 176.336 176.094 -0.002 0.000 1.022 125 V CA -0.499 61.826 62.300 0.041 0.000 0.830 125 V CB 1.242 33.106 31.823 0.069 0.000 1.012 125 V HN 0.838 nan 8.190 nan 0.000 0.452 126 R N 4.304 124.774 120.500 -0.050 0.000 2.221 126 R HA 0.639 4.979 4.340 -0.000 0.000 0.327 126 R C -1.250 174.913 176.300 -0.228 0.000 1.033 126 R CA -0.258 55.766 56.100 -0.126 0.000 0.887 126 R CB 1.206 31.458 30.300 -0.080 0.000 1.057 126 R HN 0.536 nan 8.270 nan 0.000 0.455 127 V N 4.832 124.464 119.914 -0.470 0.000 2.555 127 V HA 0.455 4.574 4.120 -0.000 0.000 0.302 127 V C -0.458 175.284 176.094 -0.586 0.000 1.038 127 V CA -0.844 61.094 62.300 -0.603 0.000 0.887 127 V CB 1.868 33.037 31.823 -1.089 0.000 0.991 127 V HN 0.765 nan 8.190 nan 0.000 0.434 128 K N 2.240 122.397 120.400 -0.405 0.000 2.426 128 K HA 0.882 5.202 4.320 -0.000 0.000 0.251 128 K C -0.260 176.088 176.600 -0.420 0.000 0.941 128 K CA -0.703 55.369 56.287 -0.358 0.000 0.808 128 K CB 2.554 34.935 32.500 -0.198 0.000 1.265 128 K HN 1.083 nan 8.250 nan 0.000 0.432 129 G N 0.355 108.856 108.800 -0.498 0.000 2.378 129 G HA2 0.343 4.303 3.960 -0.000 0.000 0.302 129 G HA3 0.343 4.303 3.960 -0.000 0.000 0.302 129 G C -0.709 173.925 174.900 -0.444 0.000 1.669 129 G CA -0.778 43.998 45.100 -0.541 0.000 0.920 129 G HN 0.686 nan 8.290 nan 0.000 0.697 130 G N -0.853 107.914 108.800 -0.054 0.000 2.432 130 G HA2 0.557 4.517 3.960 -0.000 0.000 0.239 130 G HA3 0.557 4.517 3.960 -0.000 0.000 0.239 130 G C 1.373 176.394 174.900 0.201 0.000 1.291 130 G CA 1.484 46.625 45.100 0.068 0.000 0.863 130 G HN 2.384 nan 8.290 nan 0.000 0.560 131 G N -0.311 108.581 108.800 0.152 0.000 2.195 131 G HA2 0.258 4.218 3.960 -0.000 0.000 0.246 131 G HA3 0.258 4.218 3.960 -0.000 0.000 0.246 131 G C 0.381 175.383 174.900 0.170 0.000 0.984 131 G CA 0.826 46.053 45.100 0.212 0.000 0.633 131 G HN 2.199 nan 8.290 nan 0.000 0.525 132 A N -1.106 121.726 122.820 0.019 0.000 2.609 132 A HA 0.938 5.258 4.320 -0.000 0.000 0.291 132 A C 0.139 177.702 177.584 -0.035 0.000 1.096 132 A CA 0.119 52.143 52.037 -0.023 0.000 0.684 132 A CB 1.149 20.046 19.000 -0.173 0.000 1.282 132 A HN 1.843 nan 8.150 nan 0.000 0.412 133 V N -0.895 119.066 119.914 0.079 0.000 2.924 133 V HA 0.380 4.500 4.120 -0.000 0.000 0.305 133 V C -0.355 175.780 176.094 0.068 0.000 1.073 133 V CA -0.345 62.012 62.300 0.096 0.000 1.098 133 V CB 0.343 32.233 31.823 0.112 0.000 1.000 133 V HN 0.674 nan 8.190 nan 0.000 0.484 134 D N 4.040 124.440 120.400 0.001 0.000 2.482 134 D HA 0.283 4.922 4.640 -0.000 0.000 0.244 134 D C -0.118 176.165 176.300 -0.028 0.000 1.242 134 D CA 0.425 54.370 54.000 -0.091 0.000 1.097 134 D CB -0.767 39.986 40.800 -0.078 0.000 1.109 134 D HN 0.634 nan 8.370 nan 0.000 0.510 135 F N -0.744 119.174 119.950 -0.054 0.000 2.380 135 F HA 0.597 5.124 4.527 -0.000 0.000 0.321 135 F C 0.052 175.864 175.800 0.020 0.000 1.103 135 F CA -1.422 56.587 58.000 0.015 0.000 1.067 135 F CB 0.969 40.116 39.000 0.245 0.000 1.265 135 F HN -0.122 nan 8.300 nan 0.000 0.517 136 D N 2.384 122.918 120.400 0.223 0.000 2.402 136 D HA 0.353 4.993 4.640 -0.000 0.000 0.252 136 D C -1.473 174.976 176.300 0.249 0.000 1.294 136 D CA -0.222 53.840 54.000 0.105 0.000 0.948 136 D CB 1.112 41.922 40.800 0.017 0.000 1.202 136 D HN 0.753 nan 8.370 nan 0.000 0.561 137 I N 3.012 123.775 120.570 0.321 0.000 2.392 137 I HA 0.512 4.682 4.170 -0.000 0.000 0.295 137 I C -0.233 176.025 176.117 0.235 0.000 0.985 137 I CA -0.010 61.509 61.300 0.365 0.000 1.221 137 I CB 1.478 39.749 38.000 0.452 0.000 1.366 137 I HN 0.294 nan 8.210 nan 0.000 0.467 138 T N 5.022 119.728 114.554 0.253 0.000 2.807 138 T HA 0.875 5.225 4.350 -0.000 0.000 0.277 138 T C -1.035 173.738 174.700 0.121 0.000 1.006 138 T CA -0.370 61.837 62.100 0.179 0.000 1.006 138 T CB 1.551 70.540 68.868 0.202 0.000 1.274 138 T HN 0.745 nan 8.240 nan 0.000 0.569 139 A N 0.199 123.047 122.820 0.047 0.000 2.454 139 A HA 0.711 5.031 4.320 -0.000 0.000 0.302 139 A C -0.913 176.691 177.584 0.034 0.000 1.079 139 A CA -0.533 51.455 52.037 -0.081 0.000 0.731 139 A CB 0.452 19.263 19.000 -0.314 0.000 1.299 139 A HN 1.050 nan 8.150 nan 0.000 0.413 140 Y N -1.312 119.017 120.300 0.048 0.000 4.753 140 Y HA -0.221 4.328 4.550 -0.000 0.000 0.232 140 Y C 0.502 176.387 175.900 -0.025 0.000 1.029 140 Y CA 1.300 59.409 58.100 0.015 0.000 1.996 140 Y CB -2.010 36.461 38.460 0.019 0.000 1.602 140 Y HN 0.728 nan 8.280 nan 0.000 0.621 141 R N 0.719 121.268 120.500 0.080 0.000 2.387 141 R HA 0.507 4.847 4.340 -0.000 0.000 0.314 141 R C 1.218 177.425 176.300 -0.155 0.000 0.958 141 R CA -0.420 55.653 56.100 -0.044 0.000 0.846 141 R CB 1.052 31.303 30.300 -0.080 0.000 1.147 141 R HN 0.317 nan 8.270 nan 0.000 0.447 142 R N 1.343 121.737 120.500 -0.177 0.000 2.254 142 R HA 0.123 4.462 4.340 -0.000 0.000 0.193 142 R C 0.345 176.444 176.300 -0.335 0.000 0.929 142 R CA 0.052 55.998 56.100 -0.256 0.000 1.038 142 R CB 0.136 30.310 30.300 -0.210 0.000 1.009 142 R HN 0.357 nan 8.270 nan 0.000 0.512 143 N N 1.749 120.271 118.700 -0.296 0.000 2.142 143 N HA -0.080 4.660 4.740 -0.000 0.000 0.186 143 N C 1.903 177.222 175.510 -0.319 0.000 1.023 143 N CA 1.822 54.693 53.050 -0.298 0.000 0.852 143 N CB -0.587 37.818 38.487 -0.137 0.000 0.998 143 N HN 0.442 nan 8.380 nan 0.000 0.424 144 G N 0.725 109.251 108.800 -0.457 0.000 2.418 144 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 144 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 144 G C 1.624 176.268 174.900 -0.426 0.000 1.158 144 G CA 1.225 45.958 45.100 -0.611 0.000 0.771 144 G HN 0.346 nan 8.290 nan 0.000 0.545 145 V N -0.771 118.877 119.914 -0.443 0.000 2.809 145 V HA 0.146 4.266 4.120 -0.000 0.000 0.256 145 V C 2.434 178.421 176.094 -0.178 0.000 1.080 145 V CA 2.093 64.279 62.300 -0.189 0.000 1.102 145 V CB -0.371 31.297 31.823 -0.259 0.000 0.705 145 V HN 0.307 nan 8.190 nan 0.000 0.475 146 R N 1.608 121.938 120.500 -0.284 0.000 2.066 146 R HA -0.031 4.309 4.340 -0.000 0.000 0.224 146 R C 2.296 178.531 176.300 -0.109 0.000 1.122 146 R CA 1.760 57.653 56.100 -0.345 0.000 0.974 146 R CB -0.322 29.525 30.300 -0.755 0.000 0.871 146 R HN 0.852 nan 8.270 nan 0.000 0.435 147 N N -0.658 118.064 118.700 0.037 0.000 2.270 147 N HA -0.077 4.663 4.740 -0.000 0.000 0.181 147 N C 1.290 176.930 175.510 0.217 0.000 1.016 147 N CA 1.643 54.884 53.050 0.320 0.000 0.870 147 N CB -0.369 38.368 38.487 0.415 0.000 0.979 147 N HN -0.072 nan 8.380 nan 0.000 0.431 148 S N 0.032 115.809 115.700 0.128 0.000 2.399 148 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 148 S C 2.006 176.670 174.600 0.107 0.000 1.022 148 S CA 1.014 59.295 58.200 0.134 0.000 0.983 148 S CB -0.530 62.762 63.200 0.153 0.000 0.803 148 S HN 0.676 nan 8.310 nan 0.000 0.480 149 A N 0.983 123.850 122.820 0.079 0.000 1.970 149 A HA 0.119 4.438 4.320 -0.000 0.000 0.216 149 A C 2.033 179.646 177.584 0.048 0.000 1.170 149 A CA 0.739 52.807 52.037 0.051 0.000 0.645 149 A CB -0.463 18.547 19.000 0.017 0.000 0.816 149 A HN 0.395 nan 8.150 nan 0.000 0.447 150 L N 0.078 121.359 121.223 0.098 0.000 2.005 150 L HA -0.065 4.274 4.340 -0.000 0.000 0.207 150 L C 2.262 179.194 176.870 0.104 0.000 1.072 150 L CA 1.742 56.637 54.840 0.092 0.000 0.744 150 L CB -0.587 41.589 42.059 0.195 0.000 0.895 150 L HN 0.394 nan 8.230 nan 0.000 0.433 151 L N -0.717 120.587 121.223 0.136 0.000 2.083 151 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 151 L C 2.767 179.630 176.870 -0.011 0.000 1.083 151 L CA 1.465 56.334 54.840 0.049 0.000 0.752 151 L CB -0.698 41.402 42.059 0.068 0.000 0.899 151 L HN 0.365 nan 8.230 nan 0.000 0.433 152 R N 0.722 121.268 120.500 0.076 0.000 2.073 152 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 152 R C 2.414 178.750 176.300 0.059 0.000 1.134 152 R CA 1.459 57.625 56.100 0.110 0.000 0.952 152 R CB -0.251 30.100 30.300 0.085 0.000 0.850 152 R HN 0.299 nan 8.270 nan 0.000 0.433 153 A N 0.099 122.910 122.820 -0.014 0.000 1.917 153 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 153 A C 2.000 179.517 177.584 -0.112 0.000 1.182 153 A CA 1.429 53.412 52.037 -0.090 0.000 0.633 153 A CB -0.918 17.972 19.000 -0.183 0.000 0.819 153 A HN 0.576 nan 8.150 nan 0.000 0.448 154 Y N -2.253 117.957 120.300 -0.150 0.000 2.293 154 Y HA -0.144 4.406 4.550 -0.001 0.000 0.291 154 Y C 1.904 177.680 175.900 -0.208 0.000 1.137 154 Y CA 1.047 59.011 58.100 -0.227 0.000 1.202 154 Y CB -0.096 38.139 38.460 -0.375 0.000 0.990 154 Y HN 0.354 nan 8.280 nan 0.000 0.537 155 F N -0.162 119.876 119.950 0.147 0.000 2.615 155 F HA -0.063 4.463 4.527 -0.000 0.000 0.297 155 F C 1.980 177.810 175.800 0.050 0.000 1.124 155 F CA 0.495 58.546 58.000 0.084 0.000 1.451 155 F CB -0.308 38.720 39.000 0.047 0.000 1.103 155 F HN 0.072 nan 8.300 nan 0.000 0.569 156 E N 0.077 120.386 120.200 0.180 0.000 2.208 156 E HA -0.177 4.172 4.350 -0.000 0.000 0.193 156 E C 1.937 178.587 176.600 0.084 0.000 0.988 156 E CA 0.633 57.093 56.400 0.099 0.000 0.828 156 E CB -0.307 29.421 29.700 0.046 0.000 0.763 156 E HN 0.571 nan 8.360 nan 0.000 0.478 157 Q N 0.284 120.138 119.800 0.090 0.000 2.124 157 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 157 Q C 0.726 176.786 176.000 0.101 0.000 0.977 157 Q CA 0.794 56.644 55.803 0.078 0.000 0.850 157 Q CB -0.007 28.782 28.738 0.084 0.000 0.901 157 Q HN 0.126 nan 8.270 nan 0.000 0.429 158 N N -0.873 117.916 118.700 0.148 0.000 2.751 158 N HA 0.117 4.857 4.740 -0.000 0.000 0.234 158 N C -2.480 173.141 175.510 0.186 0.000 1.403 158 N CA -1.048 52.092 53.050 0.151 0.000 0.747 158 N CB 1.240 39.823 38.487 0.160 0.000 1.326 158 N HN -0.195 nan 8.380 nan 0.000 0.532 159 P HA -0.131 nan 4.420 nan 0.000 0.216 159 P C -1.631 175.698 177.300 0.049 0.000 1.150 159 P CA 1.157 64.306 63.100 0.081 0.000 0.843 159 P CB -0.415 31.307 31.700 0.036 0.000 0.787 160 P HA -0.069 nan 4.420 nan 0.000 0.228 160 P C 0.759 178.197 177.300 0.230 0.000 1.151 160 P CA 0.971 64.215 63.100 0.241 0.000 0.770 160 P CB -0.714 31.110 31.700 0.207 0.000 0.786 161 C N -0.424 118.982 119.300 0.176 0.000 2.437 161 C HA 0.037 4.496 4.460 -0.000 0.000 0.283 161 C C 2.733 177.766 174.990 0.072 0.000 1.424 161 C CA 0.273 59.423 59.018 0.220 0.000 1.782 161 C CB -1.663 26.295 27.740 0.363 0.000 1.833 161 C HN 0.283 nan 8.230 nan 0.000 0.532 162 R N -0.435 119.924 120.500 -0.234 0.000 2.152 162 R HA -0.168 4.172 4.340 -0.000 0.000 0.232 162 R C 1.923 177.963 176.300 -0.433 0.000 1.117 162 R CA 1.609 57.343 56.100 -0.610 0.000 0.981 162 R CB -0.250 29.640 30.300 -0.684 0.000 0.870 162 R HN 0.668 nan 8.270 nan 0.000 0.451 163 W N 0.450 121.640 121.300 -0.185 0.000 2.363 163 W HA -0.155 4.505 4.660 -0.001 0.000 0.296 163 W C 1.990 178.459 176.519 -0.083 0.000 1.212 163 W CA 0.130 57.364 57.345 -0.185 0.000 1.260 163 W CB -0.352 29.037 29.460 -0.117 0.000 1.131 163 W HN 0.094 nan 8.180 nan 0.000 0.530 164 L N 0.251 121.578 121.223 0.173 0.000 2.017 164 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 164 L C 2.671 179.552 176.870 0.019 0.000 1.073 164 L CA 2.433 57.325 54.840 0.088 0.000 0.745 164 L CB -1.380 40.752 42.059 0.120 0.000 0.894 164 L HN -0.043 nan 8.230 nan 0.000 0.432 165 S N -0.911 114.822 115.700 0.054 0.000 2.370 165 S HA -0.257 4.213 4.470 -0.000 0.000 0.226 165 S C 1.985 176.613 174.600 0.046 0.000 1.033 165 S CA 1.985 60.244 58.200 0.098 0.000 1.011 165 S CB -0.289 63.022 63.200 0.184 0.000 0.852 165 S HN 0.532 nan 8.310 nan 0.000 0.457 166 M N 0.688 120.247 119.600 -0.069 0.000 2.419 166 M HA 0.029 4.509 4.480 -0.000 0.000 0.264 166 M C 2.281 178.632 176.300 0.085 0.000 1.082 166 M CA 0.823 56.038 55.300 -0.143 0.000 1.119 166 M CB -0.159 32.129 32.600 -0.520 0.000 1.398 166 M HN 0.265 nan 8.290 nan 0.000 0.453 167 S N 0.757 116.559 115.700 0.171 0.000 2.345 167 S HA -0.030 4.440 4.470 -0.000 0.000 0.219 167 S C 1.855 176.490 174.600 0.058 0.000 1.031 167 S CA 0.854 59.153 58.200 0.164 0.000 0.984 167 S CB -0.141 63.128 63.200 0.115 0.000 0.874 167 S HN 0.276 nan 8.310 nan 0.000 0.451 168 I N 2.391 122.945 120.570 -0.027 0.000 2.163 168 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 168 I C 2.411 178.505 176.117 -0.038 0.000 1.085 168 I CA 1.507 62.797 61.300 -0.017 0.000 1.347 168 I CB -1.255 36.656 38.000 -0.149 0.000 1.044 168 I HN 0.330 nan 8.210 nan 0.000 0.408 169 K N 1.026 121.385 120.400 -0.069 0.000 2.009 169 K HA -0.250 4.070 4.320 -0.000 0.000 0.210 169 K C 2.418 178.940 176.600 -0.130 0.000 1.049 169 K CA 1.884 58.101 56.287 -0.116 0.000 0.929 169 K CB -0.172 32.322 32.500 -0.010 0.000 0.714 169 K HN 0.111 nan 8.250 nan 0.000 0.440 170 R N -0.347 120.120 120.500 -0.054 0.000 2.083 170 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 170 R C 2.235 178.495 176.300 -0.066 0.000 1.137 170 R CA 2.070 58.136 56.100 -0.056 0.000 0.951 170 R CB -0.628 29.658 30.300 -0.024 0.000 0.851 170 R HN 0.532 nan 8.270 nan 0.000 0.434 171 W N 1.404 122.583 121.300 -0.202 0.000 2.342 171 W HA -0.201 4.458 4.660 -0.000 0.000 0.297 171 W C 2.127 178.484 176.519 -0.271 0.000 1.213 171 W CA 2.029 59.251 57.345 -0.205 0.000 1.251 171 W CB -0.314 29.037 29.460 -0.182 0.000 1.136 171 W HN 0.222 nan 8.180 nan 0.000 0.526 172 S N -0.491 114.813 115.700 -0.660 0.000 2.446 172 S HA -0.003 4.466 4.470 -0.000 0.000 0.225 172 S C 1.665 175.883 174.600 -0.637 0.000 1.016 172 S CA 0.975 58.543 58.200 -1.053 0.000 0.943 172 S CB -0.340 62.038 63.200 -1.370 0.000 0.786 172 S HN 0.349 nan 8.310 nan 0.000 0.508 173 K N 1.167 121.326 120.400 -0.403 0.000 2.076 173 K HA 0.051 4.371 4.320 -0.000 0.000 0.204 173 K C 2.604 179.056 176.600 -0.247 0.000 1.051 173 K CA 1.168 57.304 56.287 -0.251 0.000 0.949 173 K CB -0.199 32.209 32.500 -0.154 0.000 0.726 173 K HN 0.417 nan 8.250 nan 0.000 0.443 174 Q N 0.115 119.760 119.800 -0.258 0.000 2.014 174 Q HA -0.188 4.152 4.340 -0.000 0.000 0.207 174 Q C 2.236 178.065 176.000 -0.284 0.000 0.993 174 Q CA 2.467 58.141 55.803 -0.215 0.000 0.850 174 Q CB -0.463 28.178 28.738 -0.161 0.000 0.916 174 Q HN 0.486 nan 8.270 nan 0.000 0.417 175 T N -3.120 111.127 114.554 -0.512 0.000 2.897 175 T HA -0.073 4.277 4.350 -0.000 0.000 0.271 175 T C 1.465 175.846 174.700 -0.531 0.000 1.084 175 T CA 1.206 62.915 62.100 -0.652 0.000 1.123 175 T CB -0.258 67.852 68.868 -1.263 0.000 0.865 175 T HN 0.601 nan 8.240 nan 0.000 0.496 176 G N 0.565 109.135 108.800 -0.384 0.000 2.176 176 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.232 176 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.232 176 G C 0.695 175.504 174.900 -0.152 0.000 0.986 176 G CA 0.246 45.243 45.100 -0.171 0.000 0.643 176 G HN 0.527 nan 8.290 nan 0.000 0.522 177 L N 0.570 121.567 121.223 -0.377 0.000 2.093 177 L HA 0.101 4.441 4.340 -0.000 0.000 0.208 177 L C 1.719 178.561 176.870 -0.046 0.000 1.085 177 L CA 0.717 55.404 54.840 -0.256 0.000 0.755 177 L CB -0.264 41.530 42.059 -0.442 0.000 0.904 177 L HN 0.375 nan 8.230 nan 0.000 0.435 178 N N 0.350 118.995 118.700 -0.091 0.000 2.407 178 N HA -0.063 4.677 4.740 -0.000 0.000 0.250 178 N C 0.732 176.264 175.510 0.037 0.000 1.236 178 N CA 0.608 53.681 53.050 0.039 0.000 0.879 178 N CB 1.456 39.907 38.487 -0.060 0.000 1.088 178 N HN 0.134 nan 8.380 nan 0.000 0.450 179 A N 2.174 125.040 122.820 0.076 0.000 2.206 179 A HA -0.077 4.243 4.320 -0.000 0.000 0.211 179 A C 2.011 179.616 177.584 0.035 0.000 1.158 179 A CA 1.003 53.069 52.037 0.049 0.000 0.761 179 A CB -0.396 18.639 19.000 0.059 0.000 0.801 179 A HN 0.772 nan 8.150 nan 0.000 0.473 180 S N -0.817 114.903 115.700 0.034 0.000 2.474 180 S HA 0.035 4.504 4.470 -0.000 0.000 0.235 180 S C 0.540 175.139 174.600 -0.002 0.000 0.997 180 S CA 0.716 58.926 58.200 0.018 0.000 0.949 180 S CB -0.525 62.683 63.200 0.013 0.000 0.766 180 S HN 0.130 nan 8.310 nan 0.000 0.517 181 V N 2.424 122.332 119.914 -0.011 0.000 2.427 181 V HA 0.377 4.496 4.120 -0.000 0.000 0.286 181 V C 0.274 176.361 176.094 -0.011 0.000 1.034 181 V CA -1.054 61.234 62.300 -0.020 0.000 0.893 181 V CB 1.343 33.140 31.823 -0.043 0.000 0.982 181 V HN 0.433 nan 8.190 nan 0.000 0.452 182 I N 4.915 125.477 120.570 -0.012 0.000 2.943 182 I HA 0.090 4.260 4.170 -0.000 0.000 0.296 182 I C 1.414 177.521 176.117 -0.016 0.000 1.220 182 I CA 1.678 62.970 61.300 -0.013 0.000 1.409 182 I CB -0.237 37.753 38.000 -0.016 0.000 1.374 182 I HN 1.011 nan 8.210 nan 0.000 0.545 183 G N 4.175 112.964 108.800 -0.018 0.000 2.132 183 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.228 183 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.228 183 G C 0.331 175.231 174.900 0.001 0.000 1.000 183 G CA -0.221 44.863 45.100 -0.027 0.000 0.693 183 G HN 1.054 nan 8.290 nan 0.000 0.515 184 G N -0.308 108.496 108.800 0.007 0.000 2.377 184 G HA2 0.653 4.613 3.960 -0.000 0.000 0.299 184 G HA3 0.653 4.613 3.960 -0.000 0.000 0.299 184 G C 0.968 175.877 174.900 0.014 0.000 1.150 184 G CA 0.846 45.957 45.100 0.019 0.000 0.847 184 G HN 1.145 nan 8.290 nan 0.000 0.501 185 S N 1.439 117.146 115.700 0.012 0.000 2.427 185 S HA 0.228 4.698 4.470 -0.000 0.000 0.224 185 S C 0.763 175.348 174.600 -0.025 0.000 1.047 185 S CA 0.182 58.370 58.200 -0.019 0.000 0.953 185 S CB -0.037 63.134 63.200 -0.048 0.000 0.824 185 S HN 0.454 nan 8.310 nan 0.000 0.502 186 I N 3.094 123.651 120.570 -0.023 0.000 2.465 186 I HA 0.358 4.527 4.170 -0.000 0.000 0.291 186 I C 0.229 176.413 176.117 0.112 0.000 1.014 186 I CA -0.885 60.380 61.300 -0.058 0.000 1.093 186 I CB 2.132 39.891 38.000 -0.402 0.000 1.267 186 I HN 0.148 nan 8.210 nan 0.000 0.431 187 T N 0.915 115.543 114.554 0.125 0.000 2.748 187 T HA 0.093 4.443 4.350 -0.000 0.000 0.304 187 T C 1.153 176.043 174.700 0.317 0.000 1.041 187 T CA -0.513 61.710 62.100 0.205 0.000 1.033 187 T CB 1.015 70.006 68.868 0.205 0.000 0.995 187 T HN 0.584 nan 8.240 nan 0.000 0.536 188 S N 0.112 115.992 115.700 0.301 0.000 2.419 188 S HA -0.097 4.373 4.470 -0.000 0.000 0.235 188 S C 1.386 176.191 174.600 0.342 0.000 1.019 188 S CA 1.047 59.438 58.200 0.318 0.000 0.982 188 S CB -0.801 62.528 63.200 0.214 0.000 0.789 188 S HN 0.782 nan 8.310 nan 0.000 0.490 189 Y N 2.371 122.780 120.300 0.182 0.000 2.263 189 Y HA 0.101 4.650 4.550 -0.000 0.000 0.292 189 Y C 2.281 178.264 175.900 0.140 0.000 1.130 189 Y CA 0.957 59.147 58.100 0.150 0.000 1.179 189 Y CB -0.955 37.581 38.460 0.128 0.000 0.998 189 Y HN 0.176 nan 8.280 nan 0.000 0.532 190 G N -0.918 107.883 108.800 0.002 0.000 2.443 190 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 190 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 190 G C 1.370 176.172 174.900 -0.163 0.000 1.131 190 G CA 0.652 45.653 45.100 -0.165 0.000 0.775 190 G HN 0.437 nan 8.290 nan 0.000 0.547 191 F N 1.014 120.981 119.950 0.029 0.000 2.259 191 F HA 0.076 4.603 4.527 -0.000 0.000 0.298 191 F C 2.472 178.325 175.800 0.089 0.000 1.088 191 F CA 0.761 58.806 58.000 0.075 0.000 1.358 191 F CB 0.012 39.073 39.000 0.103 0.000 1.040 191 F HN 0.030 nan 8.300 nan 0.000 0.505 192 N N 0.232 119.064 118.700 0.220 0.000 2.270 192 N HA -0.055 4.685 4.740 -0.000 0.000 0.181 192 N C 1.990 177.523 175.510 0.039 0.000 1.016 192 N CA 0.796 53.949 53.050 0.171 0.000 0.870 192 N CB -0.391 38.207 38.487 0.186 0.000 0.979 192 N HN 0.257 nan 8.380 nan 0.000 0.431 193 L N 0.046 121.208 121.223 -0.102 0.000 2.131 193 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 193 L C 2.152 179.044 176.870 0.036 0.000 1.092 193 L CA 0.916 55.678 54.840 -0.129 0.000 0.759 193 L CB -0.282 41.609 42.059 -0.280 0.000 0.903 193 L HN 0.183 nan 8.230 nan 0.000 0.435 194 M N -1.163 118.497 119.600 0.101 0.000 2.123 194 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 194 M C 2.321 178.969 176.300 0.581 0.000 1.069 194 M CA 1.205 56.677 55.300 0.287 0.000 1.133 194 M CB -0.210 32.397 32.600 0.011 0.000 1.356 194 M HN 0.008 nan 8.290 nan 0.000 0.415 195 V N -0.210 119.994 119.914 0.484 0.000 2.255 195 V HA -0.246 3.873 4.120 -0.000 0.000 0.247 195 V C 2.259 178.577 176.094 0.373 0.000 1.051 195 V CA 1.756 64.374 62.300 0.531 0.000 1.018 195 V CB -0.599 31.425 31.823 0.335 0.000 0.641 195 V HN 0.281 nan 8.190 nan 0.000 0.445 196 V N -1.069 118.917 119.914 0.120 0.000 2.515 196 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 196 V C 2.144 178.156 176.094 -0.137 0.000 1.058 196 V CA 2.187 64.388 62.300 -0.164 0.000 1.064 196 V CB -0.766 30.767 31.823 -0.483 0.000 0.675 196 V HN 0.704 nan 8.190 nan 0.000 0.461 197 Y N 0.450 120.710 120.300 -0.066 0.000 2.163 197 Y HA -0.305 4.245 4.550 -0.000 0.000 0.288 197 Y C 2.488 178.303 175.900 -0.142 0.000 1.136 197 Y CA 1.957 60.022 58.100 -0.058 0.000 1.147 197 Y CB -0.672 37.815 38.460 0.046 0.000 0.987 197 Y HN 0.394 nan 8.280 nan 0.000 0.509 198 Y N 0.441 120.595 120.300 -0.243 0.000 2.128 198 Y HA -0.261 4.288 4.550 -0.000 0.000 0.284 198 Y C 1.890 177.469 175.900 -0.535 0.000 1.154 198 Y CA 2.108 59.779 58.100 -0.715 0.000 1.149 198 Y CB -0.840 37.440 38.460 -0.299 0.000 0.976 198 Y HN 0.195 nan 8.280 nan 0.000 0.505 199 L N -0.674 120.110 121.223 -0.732 0.000 2.141 199 L HA -0.197 4.142 4.340 -0.000 0.000 0.209 199 L C 2.361 178.914 176.870 -0.528 0.000 1.094 199 L CA 0.457 54.893 54.840 -0.674 0.000 0.763 199 L CB -0.605 41.344 42.059 -0.182 0.000 0.908 199 L HN 0.286 nan 8.230 nan 0.000 0.437 200 L N -0.395 120.577 121.223 -0.419 0.000 2.017 200 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 200 L C 2.749 179.388 176.870 -0.384 0.000 1.073 200 L CA 1.732 56.396 54.840 -0.293 0.000 0.745 200 L CB -1.142 40.805 42.059 -0.187 0.000 0.894 200 L HN 0.337 nan 8.230 nan 0.000 0.432 201 Q N -0.546 118.909 119.800 -0.574 0.000 2.135 201 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 201 Q C 1.943 177.678 176.000 -0.440 0.000 0.981 201 Q CA 1.042 56.544 55.803 -0.502 0.000 0.856 201 Q CB -0.318 28.040 28.738 -0.634 0.000 0.902 201 Q HN 0.429 nan 8.270 nan 0.000 0.425 202 R N 0.571 120.683 120.500 -0.646 0.000 2.313 202 R HA 0.104 4.444 4.340 -0.000 0.000 0.199 202 R C 0.385 176.299 176.300 -0.642 0.000 0.958 202 R CA -0.054 55.649 56.100 -0.661 0.000 1.047 202 R CB -0.342 29.375 30.300 -0.972 0.000 0.955 202 R HN 0.449 nan 8.270 nan 0.000 0.481 203 N N -0.003 118.438 118.700 -0.431 0.000 2.965 203 N HA -0.179 4.561 4.740 -0.000 0.000 0.232 203 N C 0.197 175.621 175.510 -0.143 0.000 0.913 203 N CA 0.729 53.638 53.050 -0.235 0.000 0.981 203 N CB -0.822 37.574 38.487 -0.151 0.000 1.077 203 N HN 0.385 nan 8.380 nan 0.000 0.589 204 H N 0.205 119.210 119.070 -0.108 0.000 2.556 204 H HA 0.265 4.820 4.556 -0.000 0.000 0.268 204 H C 0.929 176.251 175.328 -0.010 0.000 0.996 204 H CA 0.797 56.814 56.048 -0.051 0.000 1.157 204 H CB 0.340 30.069 29.762 -0.054 0.000 1.355 204 H HN 0.341 nan 8.280 nan 0.000 0.597 205 L N 0.240 121.496 121.223 0.054 0.000 2.409 205 L HA 0.356 4.696 4.340 -0.000 0.000 0.255 205 L C -0.532 176.400 176.870 0.103 0.000 1.027 205 L CA -1.045 53.858 54.840 0.104 0.000 0.834 205 L CB 2.332 44.462 42.059 0.119 0.000 1.426 205 L HN -0.156 nan 8.230 nan 0.000 0.411 206 Q N 0.935 120.829 119.800 0.157 0.000 2.353 206 Q HA 0.405 4.745 4.340 -0.000 0.000 0.268 206 Q C -0.989 175.137 176.000 0.210 0.000 1.045 206 Q CA -0.691 55.194 55.803 0.137 0.000 0.811 206 Q CB 2.752 31.529 28.738 0.064 0.000 1.305 206 Q HN 0.365 nan 8.270 nan 0.000 0.447 207 F N 2.080 122.077 119.950 0.077 0.000 2.607 207 F HA 0.084 4.611 4.527 -0.000 0.000 0.374 207 F C -0.271 175.513 175.800 -0.028 0.000 1.104 207 F CA 0.105 58.165 58.000 0.100 0.000 1.296 207 F CB 0.544 39.580 39.000 0.059 0.000 1.085 207 F HN 0.182 nan 8.300 nan 0.000 0.584 208 V N 8.200 127.635 119.914 -0.800 0.000 2.350 208 V HA 0.285 4.405 4.120 -0.000 0.000 0.285 208 V C -2.192 173.340 176.094 -0.937 0.000 1.014 208 V CA -1.937 59.917 62.300 -0.744 0.000 0.831 208 V CB 1.326 32.700 31.823 -0.747 0.000 1.000 208 V HN 0.623 nan 8.190 nan 0.000 0.433 209 P HA 0.161 nan 4.420 nan 0.000 0.266 209 P C -2.074 175.098 177.300 -0.213 0.000 1.215 209 P CA -1.065 61.827 63.100 -0.346 0.000 0.763 209 P CB 0.397 32.083 31.700 -0.024 0.000 0.806 210 P HA -0.272 nan 4.420 nan 0.000 0.216 210 P C 1.598 178.983 177.300 0.143 0.000 1.157 210 P CA 2.020 65.077 63.100 -0.073 0.000 0.880 210 P CB -0.298 31.203 31.700 -0.332 0.000 0.791 211 S N -2.326 113.437 115.700 0.105 0.000 2.440 211 S HA -0.181 4.289 4.470 -0.000 0.000 0.238 211 S C 2.012 176.656 174.600 0.075 0.000 1.010 211 S CA 1.902 60.180 58.200 0.131 0.000 0.972 211 S CB -1.957 61.292 63.200 0.081 0.000 0.774 211 S HN 0.098 nan 8.310 nan 0.000 0.501 212 T N 1.778 116.350 114.554 0.030 0.000 2.849 212 T HA 0.107 4.457 4.350 -0.000 0.000 0.270 212 T C 0.583 175.281 174.700 -0.005 0.000 1.066 212 T CA 0.687 62.784 62.100 -0.005 0.000 1.130 212 T CB -0.450 68.388 68.868 -0.049 0.000 0.864 212 T HN 0.335 nan 8.240 nan 0.000 0.481 213 I N 2.822 123.403 120.570 0.019 0.000 2.322 213 I HA 0.245 4.415 4.170 -0.000 0.000 0.292 213 I C -0.156 175.937 176.117 -0.040 0.000 1.060 213 I CA -0.625 60.673 61.300 -0.004 0.000 1.309 213 I CB 0.538 38.558 38.000 0.033 0.000 1.415 213 I HN 0.055 nan 8.210 nan 0.000 0.492 214 D N 5.927 126.302 120.400 -0.041 0.000 2.392 214 D HA 0.217 4.857 4.640 -0.000 0.000 0.228 214 D C 1.050 177.315 176.300 -0.059 0.000 1.074 214 D CA -0.445 53.526 54.000 -0.049 0.000 0.838 214 D CB 1.758 42.545 40.800 -0.021 0.000 1.067 214 D HN 0.240 nan 8.370 nan 0.000 0.511 215 V N 2.839 122.686 119.914 -0.112 0.000 2.794 215 V HA -0.215 3.905 4.120 -0.000 0.000 0.260 215 V C 1.939 178.015 176.094 -0.031 0.000 1.103 215 V CA 2.159 64.362 62.300 -0.161 0.000 1.125 215 V CB -0.726 30.930 31.823 -0.278 0.000 0.702 215 V HN 0.674 nan 8.190 nan 0.000 0.494 216 S N -0.990 114.717 115.700 0.013 0.000 2.593 216 S HA 0.139 4.608 4.470 -0.000 0.000 0.217 216 S C 1.609 176.253 174.600 0.074 0.000 0.966 216 S CA -0.104 58.138 58.200 0.071 0.000 0.914 216 S CB 0.087 63.313 63.200 0.043 0.000 0.776 216 S HN 0.534 nan 8.310 nan 0.000 0.523 217 R N 0.916 121.451 120.500 0.058 0.000 2.453 217 R HA 0.258 4.598 4.340 -0.000 0.000 0.233 217 R C 0.509 176.848 176.300 0.065 0.000 0.895 217 R CA 0.440 56.569 56.100 0.049 0.000 1.028 217 R CB 0.219 30.531 30.300 0.020 0.000 1.255 217 R HN 0.490 nan 8.270 nan 0.000 0.571 218 V N 1.216 121.180 119.914 0.085 0.000 2.655 218 V HA 0.157 4.276 4.120 -0.000 0.000 0.300 218 V C 0.134 176.340 176.094 0.187 0.000 1.044 218 V CA -0.522 61.843 62.300 0.109 0.000 1.095 218 V CB 0.526 32.391 31.823 0.070 0.000 0.952 218 V HN 0.077 nan 8.190 nan 0.000 0.485 219 E N 6.073 126.339 120.200 0.110 0.000 2.366 219 E HA 0.169 4.518 4.350 -0.000 0.000 0.266 219 E C -1.631 175.012 176.600 0.073 0.000 1.015 219 E CA -1.057 55.378 56.400 0.059 0.000 0.906 219 E CB 1.095 30.800 29.700 0.009 0.000 0.979 219 E HN 0.665 nan 8.360 nan 0.000 0.443 220 P HA -0.148 nan 4.420 nan 0.000 0.217 220 P C -0.318 176.821 177.300 -0.269 0.000 1.148 220 P CA 1.013 63.940 63.100 -0.290 0.000 0.828 220 P CB 0.292 31.715 31.700 -0.462 0.000 0.783 221 L N -0.241 120.793 121.223 -0.316 0.000 2.529 221 L HA 0.440 4.780 4.340 -0.000 0.000 0.258 221 L C -2.671 174.110 176.870 -0.148 0.000 1.032 221 L CA -2.251 52.385 54.840 -0.340 0.000 0.899 221 L CB 1.089 42.736 42.059 -0.687 0.000 1.174 221 L HN -0.220 nan 8.230 nan 0.000 0.458 222 P HA 0.345 nan 4.420 nan 0.000 0.272 222 P C -2.586 174.714 177.300 -0.001 0.000 1.223 222 P CA -0.960 62.130 63.100 -0.017 0.000 0.784 222 P CB -0.172 31.534 31.700 0.010 0.000 0.923 223 P HA 0.026 nan 4.420 nan 0.000 0.272 223 P C 0.169 177.509 177.300 0.067 0.000 1.254 223 P CA 0.065 63.194 63.100 0.048 0.000 0.795 223 P CB 0.117 31.839 31.700 0.037 0.000 1.022 224 H N 0.689 119.743 119.070 -0.028 0.000 2.732 224 H HA 0.225 4.781 4.556 -0.000 0.000 0.351 224 H C -1.049 174.215 175.328 -0.106 0.000 1.090 224 H CA -0.337 55.642 56.048 -0.116 0.000 1.431 224 H CB 0.475 30.021 29.762 -0.361 0.000 1.447 224 H HN 0.135 nan 8.280 nan 0.000 0.582 225 L N 8.183 129.012 121.223 -0.656 0.000 2.388 225 L HA 0.352 4.692 4.340 -0.000 0.000 0.267 225 L C -2.551 173.881 176.870 -0.729 0.000 0.995 225 L CA -1.848 52.677 54.840 -0.525 0.000 0.864 225 L CB 1.391 43.324 42.059 -0.211 0.000 1.216 225 L HN 0.555 nan 8.230 nan 0.000 0.430 226 P HA 0.060 nan 4.420 nan 0.000 0.265 226 P C -0.709 176.477 177.300 -0.189 0.000 1.193 226 P CA 0.158 63.037 63.100 -0.368 0.000 0.765 226 P CB 0.516 32.141 31.700 -0.125 0.000 0.823 227 L N 3.716 124.868 121.223 -0.117 0.000 2.314 227 L HA 0.189 4.529 4.340 -0.000 0.000 0.275 227 L C 0.376 177.323 176.870 0.129 0.000 1.068 227 L CA -0.420 54.378 54.840 -0.069 0.000 0.894 227 L CB 0.036 41.946 42.059 -0.250 0.000 1.275 227 L HN 0.396 nan 8.230 nan 0.000 0.432 228 E N 2.732 123.019 120.200 0.145 0.000 2.465 228 E HA -0.061 4.289 4.350 -0.000 0.000 0.260 228 E C -0.045 176.734 176.600 0.299 0.000 0.980 228 E CA 0.165 56.668 56.400 0.171 0.000 0.927 228 E CB 0.774 30.541 29.700 0.111 0.000 0.934 228 E HN 0.438 nan 8.360 nan 0.000 0.459 229 E N 4.213 124.520 120.200 0.179 0.000 2.392 229 E HA 0.054 4.404 4.350 -0.000 0.000 0.264 229 E C -2.043 174.495 176.600 -0.103 0.000 1.024 229 E CA -1.822 54.571 56.400 -0.013 0.000 0.903 229 E CB 0.422 30.097 29.700 -0.043 0.000 0.963 229 E HN 0.148 nan 8.360 nan 0.000 0.432 230 P HA -0.091 nan 4.420 nan 0.000 0.263 230 P C -0.644 176.590 177.300 -0.110 0.000 1.175 230 P CA 0.323 63.303 63.100 -0.200 0.000 0.761 230 P CB 0.903 32.421 31.700 -0.303 0.000 0.794 231 A N 3.373 126.158 122.820 -0.059 0.000 1.943 231 A HA -0.068 4.251 4.320 -0.000 0.000 0.213 231 A C 1.258 178.819 177.584 -0.039 0.000 1.181 231 A CA 0.889 52.904 52.037 -0.037 0.000 0.653 231 A CB -0.594 18.397 19.000 -0.015 0.000 0.833 231 A HN 0.587 nan 8.150 nan 0.000 0.451 232 D N 0.136 120.511 120.400 -0.041 0.000 2.346 232 D HA 0.065 4.705 4.640 -0.000 0.000 0.248 232 D C -0.013 176.261 176.300 -0.044 0.000 1.173 232 D CA 0.596 54.575 54.000 -0.035 0.000 0.878 232 D CB -0.864 39.918 40.800 -0.029 0.000 0.919 232 D HN 0.587 nan 8.370 nan 0.000 0.513 233 E N -1.804 118.362 120.200 -0.057 0.000 2.883 233 E HA -0.207 4.142 4.350 -0.000 0.000 0.271 233 E C 1.049 177.605 176.600 -0.073 0.000 1.049 233 E CA 0.563 56.926 56.400 -0.062 0.000 0.817 233 E CB -1.815 27.859 29.700 -0.043 0.000 1.407 233 E HN 0.536 nan 8.360 nan 0.000 0.434 234 G N -0.830 107.918 108.800 -0.087 0.000 2.138 234 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.193 234 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.193 234 G C 0.612 175.479 174.900 -0.054 0.000 0.998 234 G CA 0.209 45.254 45.100 -0.092 0.000 0.668 234 G HN 0.274 nan 8.290 nan 0.000 0.516 235 L N 1.088 122.287 121.223 -0.040 0.000 2.005 235 L HA 0.181 4.521 4.340 -0.000 0.000 0.207 235 L C 2.535 179.399 176.870 -0.011 0.000 1.072 235 L CA 3.081 57.908 54.840 -0.021 0.000 0.744 235 L CB -0.493 41.556 42.059 -0.017 0.000 0.895 235 L HN 0.446 nan 8.230 nan 0.000 0.433 236 E N -0.221 119.970 120.200 -0.015 0.000 2.048 236 E HA -0.303 4.046 4.350 -0.000 0.000 0.202 236 E C 2.296 178.905 176.600 0.014 0.000 1.021 236 E CA 2.311 58.707 56.400 -0.007 0.000 0.825 236 E CB -0.501 29.189 29.700 -0.016 0.000 0.756 236 E HN 0.607 nan 8.360 nan 0.000 0.454 237 L N 0.359 121.587 121.223 0.008 0.000 2.012 237 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 237 L C 2.566 179.454 176.870 0.029 0.000 1.073 237 L CA 1.752 56.612 54.840 0.032 0.000 0.748 237 L CB -0.893 41.169 42.059 0.004 0.000 0.891 237 L HN 0.375 nan 8.230 nan 0.000 0.431 238 G N -1.083 107.721 108.800 0.007 0.000 2.491 238 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 238 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 238 G C 1.427 176.344 174.900 0.029 0.000 1.180 238 G CA 1.426 46.530 45.100 0.007 0.000 0.774 238 G HN 0.405 nan 8.290 nan 0.000 0.562 239 T N 0.392 114.969 114.554 0.039 0.000 2.821 239 T HA -0.083 4.266 4.350 -0.000 0.000 0.267 239 T C 2.363 177.131 174.700 0.113 0.000 1.046 239 T CA 1.462 63.601 62.100 0.065 0.000 1.139 239 T CB -0.205 68.698 68.868 0.058 0.000 0.871 239 T HN 0.344 nan 8.240 nan 0.000 0.454 240 Q N 0.229 120.104 119.800 0.124 0.000 2.020 240 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 240 Q C 2.591 178.693 176.000 0.170 0.000 0.982 240 Q CA 1.245 57.173 55.803 0.209 0.000 0.838 240 Q CB -0.336 28.519 28.738 0.194 0.000 0.899 240 Q HN 0.327 nan 8.270 nan 0.000 0.423 241 V N 1.011 120.976 119.914 0.086 0.000 2.343 241 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 241 V C 2.144 178.282 176.094 0.074 0.000 1.051 241 V CA 1.454 63.771 62.300 0.028 0.000 1.036 241 V CB -0.417 31.380 31.823 -0.043 0.000 0.654 241 V HN 0.361 nan 8.190 nan 0.000 0.451 242 L N -0.250 121.014 121.223 0.069 0.000 2.109 242 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 242 L C 2.367 179.313 176.870 0.127 0.000 1.086 242 L CA 1.833 56.721 54.840 0.080 0.000 0.760 242 L CB -0.703 41.394 42.059 0.062 0.000 0.910 242 L HN 0.383 nan 8.230 nan 0.000 0.437 243 D N 0.242 120.724 120.400 0.136 0.000 2.149 243 D HA -0.281 4.359 4.640 -0.000 0.000 0.198 243 D C 2.030 178.377 176.300 0.078 0.000 0.990 243 D CA 1.236 55.335 54.000 0.165 0.000 0.839 243 D CB -0.062 40.892 40.800 0.258 0.000 0.948 243 D HN 0.221 nan 8.370 nan 0.000 0.460 244 F N 0.551 120.332 119.950 -0.281 0.000 2.069 244 F HA -0.136 4.390 4.527 -0.000 0.000 0.298 244 F C 1.936 177.713 175.800 -0.039 0.000 1.113 244 F CA 1.408 59.089 58.000 -0.531 0.000 1.214 244 F CB -0.220 38.541 39.000 -0.397 0.000 0.978 244 F HN -0.011 nan 8.300 nan 0.000 0.474 245 L N -0.555 120.738 121.223 0.116 0.000 2.141 245 L HA -0.232 4.107 4.340 -0.000 0.000 0.209 245 L C 2.677 179.552 176.870 0.009 0.000 1.094 245 L CA 1.371 56.242 54.840 0.053 0.000 0.763 245 L CB -1.140 40.950 42.059 0.052 0.000 0.908 245 L HN 0.327 nan 8.230 nan 0.000 0.437 246 H N 0.208 119.273 119.070 -0.008 0.000 2.270 246 H HA -0.251 4.305 4.556 -0.000 0.000 0.299 246 H C 2.254 177.563 175.328 -0.031 0.000 1.077 246 H CA 2.213 58.264 56.048 0.005 0.000 1.294 246 H CB -0.325 29.502 29.762 0.110 0.000 1.371 246 H HN 0.278 nan 8.280 nan 0.000 0.491 247 F N 0.775 120.771 119.950 0.077 0.000 2.063 247 F HA -0.298 4.229 4.527 -0.001 0.000 0.298 247 F C 2.228 177.899 175.800 -0.214 0.000 1.109 247 F CA 2.003 59.966 58.000 -0.061 0.000 1.212 247 F CB -0.787 38.114 39.000 -0.165 0.000 0.973 247 F HN 0.066 nan 8.300 nan 0.000 0.480 248 F N -0.015 119.953 119.950 0.029 0.000 2.502 248 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 248 F C 1.946 177.786 175.800 0.066 0.000 1.111 248 F CA 0.817 58.859 58.000 0.070 0.000 1.445 248 F CB -0.466 38.511 39.000 -0.038 0.000 1.081 248 F HN 0.013 nan 8.300 nan 0.000 0.558 249 L N -1.540 119.636 121.223 -0.078 0.000 2.145 249 L HA -0.079 4.261 4.340 -0.000 0.000 0.201 249 L C 2.054 178.649 176.870 -0.457 0.000 1.075 249 L CA 0.919 55.554 54.840 -0.341 0.000 0.773 249 L CB -0.283 41.323 42.059 -0.756 0.000 0.936 249 L HN 0.148 nan 8.230 nan 0.000 0.451 250 H N -1.793 117.141 119.070 -0.226 0.000 3.017 250 H HA 0.202 4.757 4.556 -0.000 0.000 0.255 250 H C 1.306 176.491 175.328 -0.239 0.000 0.990 250 H CA 0.293 56.190 56.048 -0.253 0.000 1.205 250 H CB 0.659 30.191 29.762 -0.384 0.000 1.460 250 H HN 0.345 nan 8.280 nan 0.000 0.478 251 E N 0.485 120.520 120.200 -0.275 0.000 2.175 251 E HA 0.029 4.379 4.350 -0.000 0.000 0.195 251 E C -0.045 176.229 176.600 -0.543 0.000 0.934 251 E CA -0.283 55.872 56.400 -0.409 0.000 0.870 251 E CB 0.337 29.723 29.700 -0.523 0.000 0.838 251 E HN 0.005 nan 8.360 nan 0.000 0.474 252 F N 3.207 122.618 119.950 -0.898 0.000 2.557 252 F HA -0.003 4.523 4.527 -0.000 0.000 0.384 252 F C -0.017 175.633 175.800 -0.249 0.000 1.057 252 F CA -0.322 57.359 58.000 -0.531 0.000 1.169 252 F CB 0.356 39.125 39.000 -0.385 0.000 1.070 252 F HN -0.196 nan 8.300 nan 0.000 0.554 253 D N 4.089 124.000 120.400 -0.816 0.000 2.428 253 D HA 0.085 4.725 4.640 -0.000 0.000 0.221 253 D C 0.906 176.631 176.300 -0.959 0.000 1.123 253 D CA 0.058 53.686 54.000 -0.620 0.000 0.869 253 D CB 1.065 41.639 40.800 -0.377 0.000 1.032 253 D HN 0.541 nan 8.370 nan 0.000 0.506 254 S N 2.481 117.745 115.700 -0.727 0.000 2.522 254 S HA -0.099 4.371 4.470 -0.000 0.000 0.227 254 S C 1.131 175.593 174.600 -0.231 0.000 0.986 254 S CA 0.371 58.243 58.200 -0.546 0.000 0.929 254 S CB 0.147 63.364 63.200 0.028 0.000 0.769 254 S HN 0.321 nan 8.310 nan 0.000 0.529 255 D N 1.659 121.944 120.400 -0.193 0.000 2.183 255 D HA 0.105 4.745 4.640 -0.000 0.000 0.203 255 D C 1.655 177.894 176.300 -0.103 0.000 0.969 255 D CA 1.021 54.967 54.000 -0.090 0.000 0.842 255 D CB 0.065 40.825 40.800 -0.066 0.000 0.957 255 D HN 0.541 nan 8.370 nan 0.000 0.484 256 K N -0.991 119.300 120.400 -0.182 0.000 2.491 256 K HA 0.197 4.517 4.320 -0.000 0.000 0.211 256 K C 0.325 176.827 176.600 -0.163 0.000 1.210 256 K CA -0.071 56.131 56.287 -0.140 0.000 1.003 256 K CB 1.367 33.794 32.500 -0.123 0.000 1.009 256 K HN 0.015 nan 8.250 nan 0.000 0.577 257 Q N 0.834 120.461 119.800 -0.288 0.000 2.248 257 Q HA 0.473 4.813 4.340 -0.000 0.000 0.263 257 Q C -0.980 174.993 176.000 -0.046 0.000 1.007 257 Q CA -0.859 54.814 55.803 -0.217 0.000 0.877 257 Q CB 2.924 31.476 28.738 -0.309 0.000 1.315 257 Q HN -0.166 nan 8.270 nan 0.000 0.454 258 V N 2.211 122.163 119.914 0.063 0.000 2.495 258 V HA 0.375 4.495 4.120 -0.000 0.000 0.298 258 V C -0.312 175.736 176.094 -0.076 0.000 1.031 258 V CA -0.725 61.621 62.300 0.076 0.000 0.871 258 V CB 1.674 33.491 31.823 -0.011 0.000 0.988 258 V HN 0.631 nan 8.190 nan 0.000 0.432 259 I N 3.747 124.164 120.570 -0.255 0.000 2.436 259 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 259 I C 0.489 176.363 176.117 -0.405 0.000 1.083 259 I CA 0.881 61.742 61.300 -0.731 0.000 1.372 259 I CB 0.764 38.384 38.000 -0.634 0.000 1.408 259 I HN 0.572 nan 8.210 nan 0.000 0.516 260 S N 6.235 121.695 115.700 -0.400 0.000 2.548 260 S HA 0.579 5.049 4.470 -0.000 0.000 0.276 260 S C 0.120 174.769 174.600 0.080 0.000 1.129 260 S CA -0.672 57.469 58.200 -0.098 0.000 0.931 260 S CB 1.296 64.453 63.200 -0.073 0.000 1.068 260 S HN 0.567 nan 8.310 nan 0.000 0.480 261 L N 3.814 125.093 121.223 0.092 0.000 2.818 261 L HA 0.323 4.662 4.340 -0.000 0.000 0.243 261 L C 0.681 177.733 176.870 0.302 0.000 1.185 261 L CA -0.121 54.854 54.840 0.224 0.000 0.988 261 L CB -0.372 41.752 42.059 0.109 0.000 1.292 261 L HN 0.468 nan 8.230 nan 0.000 0.519 262 N N 0.729 119.537 118.700 0.179 0.000 2.336 262 N HA 0.060 4.799 4.740 -0.000 0.000 0.177 262 N C 0.323 175.987 175.510 0.256 0.000 1.018 262 N CA 0.716 53.857 53.050 0.152 0.000 0.878 262 N CB 0.305 38.794 38.487 0.003 0.000 0.997 262 N HN 0.238 nan 8.380 nan 0.000 0.433 263 R N -0.140 120.397 120.500 0.063 0.000 2.744 263 R HA 0.434 4.774 4.340 -0.000 0.000 0.279 263 R C -2.568 173.381 176.300 -0.585 0.000 0.977 263 R CA -1.738 54.240 56.100 -0.203 0.000 0.906 263 R CB 2.047 32.264 30.300 -0.139 0.000 1.197 263 R HN 0.005 nan 8.270 nan 0.000 0.463 264 P HA 0.099 nan 4.420 nan 0.000 0.271 264 P C 0.393 177.496 177.300 -0.328 0.000 1.233 264 P CA 0.361 62.988 63.100 -0.788 0.000 0.789 264 P CB 0.574 31.872 31.700 -0.670 0.000 0.951 265 G N 1.067 109.742 108.800 -0.207 0.000 2.569 265 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.259 265 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.259 265 G C -0.479 174.418 174.900 -0.005 0.000 1.263 265 G CA -0.260 44.782 45.100 -0.096 0.000 0.928 265 G HN 0.598 nan 8.290 nan 0.000 0.572 266 I N 1.276 121.851 120.570 0.008 0.000 2.325 266 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 266 I C 0.370 176.487 176.117 0.002 0.000 1.019 266 I CA -0.189 61.146 61.300 0.058 0.000 1.302 266 I CB 1.559 39.587 38.000 0.045 0.000 1.401 266 I HN 0.400 nan 8.210 nan 0.000 0.485 267 T N 4.600 119.159 114.554 0.009 0.000 2.753 267 T HA 0.219 4.569 4.350 -0.000 0.000 0.297 267 T C 0.371 175.031 174.700 -0.067 0.000 0.981 267 T CA -0.594 61.470 62.100 -0.059 0.000 0.956 267 T CB 0.581 69.395 68.868 -0.089 0.000 0.936 267 T HN 0.718 nan 8.240 nan 0.000 0.463 268 T N 1.303 115.807 114.554 -0.085 0.000 2.868 268 T HA 0.288 4.638 4.350 -0.000 0.000 0.292 268 T C 1.330 175.965 174.700 -0.109 0.000 1.028 268 T CA -0.652 61.395 62.100 -0.088 0.000 1.059 268 T CB 0.953 69.772 68.868 -0.082 0.000 0.991 268 T HN 0.459 nan 8.240 nan 0.000 0.531 269 K N 0.345 120.695 120.400 -0.082 0.000 2.148 269 K HA -0.063 4.256 4.320 -0.000 0.000 0.204 269 K C 2.330 178.869 176.600 -0.102 0.000 1.050 269 K CA 0.957 57.206 56.287 -0.064 0.000 0.942 269 K CB -0.043 32.456 32.500 -0.001 0.000 0.724 269 K HN 0.725 nan 8.250 nan 0.000 0.446 270 E N 1.658 121.804 120.200 -0.090 0.000 2.085 270 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 270 E C 1.803 178.333 176.600 -0.118 0.000 0.994 270 E CA 1.536 57.883 56.400 -0.088 0.000 0.801 270 E CB 0.134 29.792 29.700 -0.070 0.000 0.743 270 E HN 0.480 nan 8.360 nan 0.000 0.453 271 E N -0.018 120.099 120.200 -0.137 0.000 2.338 271 E HA -0.141 4.209 4.350 -0.000 0.000 0.197 271 E C 1.873 178.344 176.600 -0.216 0.000 1.007 271 E CA 0.602 56.910 56.400 -0.152 0.000 0.849 271 E CB -0.116 29.502 29.700 -0.137 0.000 0.774 271 E HN 0.308 nan 8.360 nan 0.000 0.506 272 L N 0.665 121.701 121.223 -0.312 0.000 2.640 272 L HA 0.115 4.454 4.340 -0.000 0.000 0.230 272 L C -0.207 176.439 176.870 -0.373 0.000 1.123 272 L CA -0.142 54.393 54.840 -0.507 0.000 0.900 272 L CB 0.106 41.546 42.059 -1.032 0.000 1.146 272 L HN -0.062 nan 8.230 nan 0.000 0.484 273 D N -0.950 119.336 120.400 -0.190 0.000 2.800 273 D HA -0.202 4.438 4.640 -0.000 0.000 0.232 273 D C -0.584 175.712 176.300 -0.007 0.000 1.137 273 D CA 0.658 54.613 54.000 -0.075 0.000 0.718 273 D CB -1.135 39.639 40.800 -0.045 0.000 1.084 273 D HN 0.295 nan 8.370 nan 0.000 0.432 274 W N 1.504 122.518 121.300 -0.477 0.000 1.919 274 W HA 0.281 4.941 4.660 -0.000 0.000 0.347 274 W C 0.737 176.876 176.519 -0.633 0.000 0.698 274 W CA -0.517 56.217 57.345 -1.018 0.000 2.240 274 W CB -0.472 28.521 29.460 -0.778 0.000 2.021 274 W HN -0.121 nan 8.180 nan 0.000 0.527 275 T N -3.259 111.194 114.554 -0.169 0.000 2.948 275 T HA 0.289 4.639 4.350 -0.000 0.000 0.285 275 T C 1.297 176.066 174.700 0.114 0.000 1.019 275 T CA -0.837 61.267 62.100 0.006 0.000 1.013 275 T CB 2.642 71.509 68.868 -0.002 0.000 1.117 275 T HN 0.082 nan 8.240 nan 0.000 0.533 276 K N 0.415 120.877 120.400 0.103 0.000 2.113 276 K HA -0.150 4.169 4.320 -0.000 0.000 0.208 276 K C 2.147 178.812 176.600 0.109 0.000 1.047 276 K CA 1.683 58.037 56.287 0.111 0.000 0.928 276 K CB -0.464 32.083 32.500 0.078 0.000 0.716 276 K HN 0.590 nan 8.250 nan 0.000 0.446 277 S N 0.399 116.151 115.700 0.086 0.000 2.402 277 S HA -0.087 4.382 4.470 -0.000 0.000 0.229 277 S C 2.002 176.685 174.600 0.138 0.000 1.021 277 S CA 1.013 59.269 58.200 0.092 0.000 0.974 277 S CB -0.070 63.161 63.200 0.052 0.000 0.800 277 S HN 0.484 nan 8.310 nan 0.000 0.484 278 A N 1.792 124.692 122.820 0.134 0.000 1.929 278 A HA -0.038 4.281 4.320 -0.000 0.000 0.216 278 A C 2.033 179.786 177.584 0.281 0.000 1.176 278 A CA 0.939 53.091 52.037 0.192 0.000 0.628 278 A CB -0.385 18.698 19.000 0.138 0.000 0.816 278 A HN 0.501 nan 8.150 nan 0.000 0.444 279 E N 0.205 120.561 120.200 0.260 0.000 2.051 279 E HA -0.200 4.149 4.350 -0.000 0.000 0.192 279 E C 1.419 178.078 176.600 0.098 0.000 0.991 279 E CA 1.267 57.759 56.400 0.154 0.000 0.799 279 E CB -0.252 29.525 29.700 0.129 0.000 0.748 279 E HN 0.518 nan 8.360 nan 0.000 0.449 280 D N 0.490 120.961 120.400 0.119 0.000 2.092 280 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 280 D C 1.695 178.059 176.300 0.107 0.000 0.994 280 D CA 0.845 54.901 54.000 0.093 0.000 0.828 280 D CB -0.506 40.354 40.800 0.100 0.000 0.963 280 D HN 0.078 nan 8.370 nan 0.000 0.450 281 F N 1.617 121.584 119.950 0.028 0.000 2.095 281 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 281 F C 2.245 178.054 175.800 0.014 0.000 1.104 281 F CA 1.751 59.766 58.000 0.024 0.000 1.232 281 F CB -0.280 38.742 39.000 0.037 0.000 0.987 281 F HN -0.051 nan 8.300 nan 0.000 0.475 282 A N 0.491 123.426 122.820 0.191 0.000 1.892 282 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 282 A C 2.327 179.867 177.584 -0.074 0.000 1.188 282 A CA 2.074 54.142 52.037 0.051 0.000 0.631 282 A CB -1.021 18.005 19.000 0.042 0.000 0.822 282 A HN 0.491 nan 8.150 nan 0.000 0.447 283 R N -1.216 119.248 120.500 -0.061 0.000 2.083 283 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 283 R C 1.926 178.166 176.300 -0.099 0.000 1.137 283 R CA 2.025 58.081 56.100 -0.074 0.000 0.951 283 R CB -0.252 30.022 30.300 -0.043 0.000 0.851 283 R HN 0.441 nan 8.270 nan 0.000 0.434 284 M N 0.170 119.688 119.600 -0.136 0.000 2.562 284 M HA -0.026 4.454 4.480 -0.000 0.000 0.257 284 M C 1.010 177.175 176.300 -0.225 0.000 1.099 284 M CA 0.921 56.123 55.300 -0.164 0.000 1.099 284 M CB -0.519 31.980 32.600 -0.168 0.000 1.427 284 M HN 0.091 nan 8.290 nan 0.000 0.489 285 N N 0.092 118.620 118.700 -0.286 0.000 2.235 285 N HA 0.182 4.921 4.740 -0.000 0.000 0.209 285 N C 1.167 176.584 175.510 -0.156 0.000 1.122 285 N CA 0.771 53.639 53.050 -0.302 0.000 0.845 285 N CB 0.413 38.600 38.487 -0.499 0.000 1.004 285 N HN 0.474 nan 8.380 nan 0.000 0.499 286 G N 0.258 108.988 108.800 -0.117 0.000 2.363 286 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.238 286 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.238 286 G C 0.242 175.105 174.900 -0.062 0.000 1.062 286 G CA 0.728 45.783 45.100 -0.075 0.000 0.629 286 G HN 0.594 nan 8.290 nan 0.000 0.514 287 E N 0.254 120.417 120.200 -0.062 0.000 2.855 287 E HA 0.695 5.045 4.350 -0.000 0.000 0.259 287 E C 0.255 176.808 176.600 -0.079 0.000 1.390 287 E CA -0.396 55.974 56.400 -0.050 0.000 1.069 287 E CB 0.597 30.284 29.700 -0.020 0.000 1.172 287 E HN 0.267 nan 8.360 nan 0.000 0.668 288 K N 0.408 120.743 120.400 -0.108 0.000 2.690 288 K HA 0.256 4.575 4.320 -0.000 0.000 0.264 288 K C -1.777 174.646 176.600 -0.295 0.000 1.040 288 K CA -0.445 55.725 56.287 -0.195 0.000 0.946 288 K CB 1.656 34.059 32.500 -0.161 0.000 1.268 288 K HN 0.512 nan 8.250 nan 0.000 0.473 289 V N 0.802 120.479 119.914 -0.395 0.000 2.769 289 V HA 0.662 4.782 4.120 -0.000 0.000 0.312 289 V C -1.069 174.568 176.094 -0.762 0.000 1.061 289 V CA -0.512 61.467 62.300 -0.534 0.000 0.931 289 V CB 1.797 33.330 31.823 -0.483 0.000 1.010 289 V HN 0.709 nan 8.190 nan 0.000 0.433 290 H N 4.335 123.084 119.070 -0.534 0.000 2.505 290 H HA 0.477 5.033 4.556 -0.000 0.000 0.338 290 H C -1.476 173.525 175.328 -0.546 0.000 1.057 290 H CA -0.246 55.567 56.048 -0.391 0.000 1.202 290 H CB 1.799 31.452 29.762 -0.182 0.000 1.466 290 H HN 0.858 nan 8.280 nan 0.000 0.499 291 Y N 1.681 122.023 120.300 0.069 0.000 2.669 291 Y HA 0.102 4.652 4.550 -0.000 0.000 0.302 291 Y C 1.380 177.352 175.900 0.121 0.000 1.000 291 Y CA -0.420 57.702 58.100 0.037 0.000 1.222 291 Y CB 0.574 39.041 38.460 0.012 0.000 1.209 291 Y HN 0.461 nan 8.280 nan 0.000 0.571 292 Q N -0.526 119.434 119.800 0.266 0.000 2.398 292 Q HA -0.012 4.328 4.340 -0.000 0.000 0.204 292 Q C 0.124 176.379 176.000 0.425 0.000 0.932 292 Q CA 0.626 56.600 55.803 0.285 0.000 0.916 292 Q CB 1.087 29.964 28.738 0.232 0.000 1.024 292 Q HN 0.605 nan 8.270 nan 0.000 0.504 293 W N 0.990 122.389 121.300 0.165 0.000 2.183 293 W HA 0.231 4.890 4.660 -0.000 0.000 0.289 293 W C -1.548 175.075 176.519 0.174 0.000 1.029 293 W CA -1.133 56.328 57.345 0.194 0.000 1.264 293 W CB 0.545 30.061 29.460 0.093 0.000 1.232 293 W HN -0.218 nan 8.180 nan 0.000 0.311 294 C N 4.821 124.217 119.300 0.161 0.000 2.514 294 C HA 0.497 4.957 4.460 -0.000 0.000 0.392 294 C C 0.632 175.702 174.990 0.134 0.000 1.294 294 C CA 0.111 59.279 59.018 0.250 0.000 1.957 294 C CB -0.377 27.643 27.740 0.468 0.000 2.541 294 C HN 0.378 nan 8.230 nan 0.000 0.569 295 I N 2.813 123.498 120.570 0.192 0.000 2.493 295 I HA 0.238 4.407 4.170 -0.000 0.000 0.279 295 I C 0.112 176.368 176.117 0.232 0.000 1.045 295 I CA -0.027 61.330 61.300 0.094 0.000 1.106 295 I CB 0.720 38.722 38.000 0.004 0.000 1.216 295 I HN 0.682 nan 8.210 nan 0.000 0.459 296 E N 4.509 124.839 120.200 0.216 0.000 2.360 296 E HA 0.047 4.397 4.350 -0.000 0.000 0.269 296 E C -0.798 175.883 176.600 0.134 0.000 1.022 296 E CA -0.334 56.207 56.400 0.235 0.000 0.887 296 E CB 1.049 30.728 29.700 -0.035 0.000 0.990 296 E HN 0.495 nan 8.360 nan 0.000 0.426 297 D N 4.195 124.709 120.400 0.190 0.000 2.256 297 D HA 0.138 4.777 4.640 -0.000 0.000 0.250 297 D C -1.850 174.479 176.300 0.048 0.000 1.093 297 D CA -2.006 52.090 54.000 0.158 0.000 0.882 297 D CB 1.432 42.377 40.800 0.241 0.000 1.185 297 D HN 0.209 nan 8.370 nan 0.000 0.437 298 P HA -0.048 nan 4.420 nan 0.000 0.226 298 P C -0.218 176.739 177.300 -0.571 0.000 1.153 298 P CA 1.106 63.975 63.100 -0.386 0.000 0.777 298 P CB 0.155 31.476 31.700 -0.633 0.000 0.794 299 Y N -2.176 118.179 120.300 0.093 0.000 2.550 299 Y HA 0.221 4.771 4.550 -0.000 0.000 0.275 299 Y C 0.944 176.879 175.900 0.059 0.000 1.148 299 Y CA -0.434 57.700 58.100 0.058 0.000 1.200 299 Y CB -0.231 38.248 38.460 0.032 0.000 1.299 299 Y HN -0.242 nan 8.280 nan 0.000 0.509 300 E N 2.171 122.499 120.200 0.214 0.000 2.129 300 E HA 0.125 4.474 4.350 -0.000 0.000 0.283 300 E C -0.767 175.925 176.600 0.153 0.000 1.080 300 E CA -0.350 56.148 56.400 0.163 0.000 0.867 300 E CB 1.393 31.191 29.700 0.162 0.000 1.056 300 E HN 0.118 nan 8.360 nan 0.000 0.404 301 L N 4.942 126.242 121.223 0.128 0.000 2.462 301 L HA 0.003 4.343 4.340 -0.000 0.000 0.272 301 L C 0.974 177.949 176.870 0.176 0.000 1.166 301 L CA 0.696 55.611 54.840 0.126 0.000 0.880 301 L CB -0.124 41.989 42.059 0.090 0.000 1.142 301 L HN 0.576 nan 8.230 nan 0.000 0.473 302 N N 2.289 121.143 118.700 0.258 0.000 2.984 302 N HA -0.237 4.503 4.740 -0.000 0.000 0.227 302 N C -0.190 175.555 175.510 0.391 0.000 0.903 302 N CA 1.099 54.391 53.050 0.404 0.000 0.995 302 N CB -0.909 37.747 38.487 0.282 0.000 1.065 302 N HN 0.506 nan 8.380 nan 0.000 0.585 303 L N 2.589 123.991 121.223 0.297 0.000 2.433 303 L HA 0.269 4.609 4.340 -0.000 0.000 0.275 303 L C 0.312 177.347 176.870 0.275 0.000 1.128 303 L CA 0.093 55.066 54.840 0.222 0.000 0.875 303 L CB 0.277 42.446 42.059 0.183 0.000 1.171 303 L HN 0.108 nan 8.230 nan 0.000 0.463 304 N N 4.031 122.769 118.700 0.063 0.000 2.437 304 N HA 0.091 4.831 4.740 -0.000 0.000 0.243 304 N C 0.682 176.216 175.510 0.040 0.000 1.041 304 N CA -0.312 52.709 53.050 -0.048 0.000 0.940 304 N CB 1.316 39.500 38.487 -0.505 0.000 1.133 304 N HN 0.478 nan 8.380 nan 0.000 0.506 305 V N 2.357 122.343 119.914 0.120 0.000 3.078 305 V HA -0.007 4.113 4.120 -0.000 0.000 0.265 305 V C 1.587 177.719 176.094 0.064 0.000 1.122 305 V CA 1.714 64.079 62.300 0.108 0.000 1.141 305 V CB -0.610 31.276 31.823 0.105 0.000 0.735 305 V HN 0.761 nan 8.190 nan 0.000 0.498 306 G N 0.504 109.344 108.800 0.067 0.000 4.291 306 G HA2 0.169 4.129 3.960 -0.000 0.000 0.304 306 G HA3 0.169 4.129 3.960 -0.000 0.000 0.304 306 G C 1.213 176.135 174.900 0.036 0.000 1.264 306 G CA -0.298 44.854 45.100 0.086 0.000 1.039 306 G HN 0.519 nan 8.290 nan 0.000 0.578 307 R N -0.320 120.168 120.500 -0.020 0.000 2.148 307 R HA 0.007 4.347 4.340 -0.000 0.000 0.223 307 R C 0.564 176.860 176.300 -0.007 0.000 1.088 307 R CA 0.726 56.784 56.100 -0.069 0.000 0.985 307 R CB -0.149 30.096 30.300 -0.091 0.000 0.880 307 R HN 0.150 nan 8.270 nan 0.000 0.451 308 N N 1.395 120.085 118.700 -0.016 0.000 2.313 308 N HA 0.077 4.816 4.740 -0.000 0.000 0.207 308 N C -0.554 174.888 175.510 -0.112 0.000 1.141 308 N CA 0.105 53.125 53.050 -0.051 0.000 0.830 308 N CB 1.158 39.629 38.487 -0.027 0.000 1.008 308 N HN -0.004 nan 8.380 nan 0.000 0.481 309 V N 2.214 122.074 119.914 -0.089 0.000 2.284 309 V HA 0.103 4.223 4.120 -0.000 0.000 0.260 309 V C 0.897 176.892 176.094 -0.166 0.000 1.084 309 V CA -0.558 61.692 62.300 -0.084 0.000 0.894 309 V CB 0.005 31.837 31.823 0.015 0.000 1.119 309 V HN 0.214 nan 8.190 nan 0.000 0.484 310 T N 3.142 117.508 114.554 -0.312 0.000 2.849 310 T HA 0.295 4.645 4.350 -0.000 0.000 0.284 310 T C -1.471 173.142 174.700 -0.145 0.000 1.004 310 T CA -1.693 60.120 62.100 -0.480 0.000 1.021 310 T CB 1.184 69.783 68.868 -0.449 0.000 1.013 310 T HN 0.311 nan 8.240 nan 0.000 0.527 311 P HA -0.119 nan 4.420 nan 0.000 0.218 311 P C 1.200 178.511 177.300 0.019 0.000 1.154 311 P CA 1.009 64.127 63.100 0.030 0.000 0.872 311 P CB -0.091 31.639 31.700 0.049 0.000 0.790 312 L N -1.847 119.366 121.223 -0.017 0.000 2.509 312 L HA 0.060 4.400 4.340 -0.000 0.000 0.222 312 L C 2.065 178.934 176.870 -0.002 0.000 1.123 312 L CA 1.451 56.283 54.840 -0.013 0.000 0.856 312 L CB -0.707 41.325 42.059 -0.044 0.000 0.985 312 L HN -0.134 nan 8.230 nan 0.000 0.456 313 K N -0.600 119.789 120.400 -0.018 0.000 2.262 313 K HA 0.022 4.342 4.320 -0.000 0.000 0.200 313 K C 2.119 178.748 176.600 0.049 0.000 1.049 313 K CA 0.152 56.458 56.287 0.033 0.000 0.979 313 K CB 0.152 32.636 32.500 -0.028 0.000 0.773 313 K HN 0.108 nan 8.250 nan 0.000 0.474 314 R N 1.235 121.745 120.500 0.017 0.000 2.115 314 R HA -0.130 4.210 4.340 -0.000 0.000 0.230 314 R C 0.797 177.120 176.300 0.039 0.000 1.111 314 R CA 1.581 57.683 56.100 0.004 0.000 0.976 314 R CB 0.074 30.447 30.300 0.121 0.000 0.870 314 R HN 0.112 nan 8.270 nan 0.000 0.445 315 D N 0.131 120.584 120.400 0.087 0.000 2.123 315 D HA -0.169 4.470 4.640 -0.000 0.000 0.200 315 D C 1.624 178.032 176.300 0.179 0.000 0.976 315 D CA 0.973 55.040 54.000 0.112 0.000 0.831 315 D CB -0.480 40.378 40.800 0.097 0.000 0.974 315 D HN 0.225 nan 8.370 nan 0.000 0.469 316 F N 1.077 121.034 119.950 0.011 0.000 2.065 316 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 316 F C 2.287 178.147 175.800 0.099 0.000 1.112 316 F CA 0.657 58.694 58.000 0.062 0.000 1.212 316 F CB -0.000 39.004 39.000 0.007 0.000 0.975 316 F HN -0.078 nan 8.300 nan 0.000 0.476 317 L N 1.101 122.331 121.223 0.012 0.000 2.043 317 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 317 L C 2.485 179.322 176.870 -0.054 0.000 1.075 317 L CA 2.066 56.813 54.840 -0.155 0.000 0.752 317 L CB -0.932 40.895 42.059 -0.387 0.000 0.891 317 L HN 0.143 nan 8.230 nan 0.000 0.432 318 R N -1.010 119.481 120.500 -0.014 0.000 2.062 318 R HA -0.153 4.187 4.340 -0.000 0.000 0.231 318 R C 2.537 178.878 176.300 0.069 0.000 1.136 318 R CA 0.973 57.099 56.100 0.043 0.000 0.948 318 R CB -0.423 29.921 30.300 0.073 0.000 0.845 318 R HN 0.239 nan 8.270 nan 0.000 0.430 319 R N 0.324 120.863 120.500 0.066 0.000 2.119 319 R HA -0.201 4.139 4.340 -0.000 0.000 0.246 319 R C 1.966 178.242 176.300 -0.040 0.000 1.146 319 R CA 1.963 58.073 56.100 0.016 0.000 0.962 319 R CB -0.795 29.518 30.300 0.023 0.000 0.863 319 R HN 0.546 nan 8.270 nan 0.000 0.442 320 H N -0.086 118.983 119.070 -0.001 0.000 2.395 320 H HA -0.028 4.528 4.556 -0.000 0.000 0.299 320 H C 2.251 177.752 175.328 0.289 0.000 1.070 320 H CA 1.326 57.429 56.048 0.092 0.000 1.356 320 H CB 0.040 29.755 29.762 -0.079 0.000 1.401 320 H HN 0.154 nan 8.280 nan 0.000 0.524 321 L N 0.711 122.132 121.223 0.331 0.000 2.012 321 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 321 L C 2.515 179.432 176.870 0.079 0.000 1.073 321 L CA 1.368 56.323 54.840 0.192 0.000 0.748 321 L CB -0.333 41.806 42.059 0.133 0.000 0.891 321 L HN 0.217 nan 8.230 nan 0.000 0.431 322 E N -0.006 120.235 120.200 0.067 0.000 2.023 322 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 322 E C 2.234 178.859 176.600 0.042 0.000 1.003 322 E CA 1.446 57.874 56.400 0.046 0.000 0.809 322 E CB -0.038 29.689 29.700 0.044 0.000 0.755 322 E HN 0.276 nan 8.360 nan 0.000 0.449 323 K N 0.009 120.433 120.400 0.039 0.000 2.052 323 K HA -0.236 4.084 4.320 -0.000 0.000 0.215 323 K C 2.140 178.774 176.600 0.057 0.000 1.053 323 K CA 1.368 57.675 56.287 0.033 0.000 0.934 323 K CB -0.321 32.174 32.500 -0.008 0.000 0.717 323 K HN 0.128 nan 8.250 nan 0.000 0.450 324 A N 1.039 123.908 122.820 0.081 0.000 2.178 324 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 324 A C 1.961 179.496 177.584 -0.083 0.000 1.157 324 A CA 1.258 53.274 52.037 -0.036 0.000 0.689 324 A CB -0.323 18.482 19.000 -0.325 0.000 0.787 324 A HN 0.239 nan 8.150 nan 0.000 0.465 325 R N -0.316 120.166 120.500 -0.029 0.000 2.115 325 R HA -0.042 4.298 4.340 -0.000 0.000 0.226 325 R C 1.152 177.453 176.300 0.002 0.000 1.100 325 R CA 1.491 57.587 56.100 -0.006 0.000 0.980 325 R CB -0.046 30.273 30.300 0.031 0.000 0.875 325 R HN 0.491 nan 8.270 nan 0.000 0.445 326 D N -1.153 119.251 120.400 0.008 0.000 2.201 326 D HA -0.073 4.567 4.640 -0.000 0.000 0.209 326 D C 1.508 177.810 176.300 0.003 0.000 0.961 326 D CA 1.583 55.588 54.000 0.009 0.000 0.861 326 D CB -0.199 40.610 40.800 0.015 0.000 0.997 326 D HN 0.252 nan 8.370 nan 0.000 0.486 327 T N -1.335 113.222 114.554 0.006 0.000 3.272 327 T HA 0.416 4.766 4.350 -0.000 0.000 0.250 327 T C 0.937 175.630 174.700 -0.012 0.000 1.082 327 T CA 0.328 62.432 62.100 0.007 0.000 0.968 327 T CB -0.380 68.510 68.868 0.036 0.000 1.015 327 T HN 0.187 nan 8.240 nan 0.000 0.563 328 A N 1.838 124.638 122.820 -0.033 0.000 2.208 328 A HA -0.031 4.289 4.320 -0.000 0.000 0.277 328 A C 1.014 178.547 177.584 -0.086 0.000 1.377 328 A CA 0.526 52.525 52.037 -0.063 0.000 0.758 328 A CB -2.276 16.692 19.000 -0.053 0.000 1.122 328 A HN 1.129 nan 8.150 nan 0.000 0.350 329 L N -0.977 120.165 121.223 -0.136 0.000 3.634 329 L HA -0.261 4.079 4.340 -0.000 0.000 0.423 329 L C 1.134 178.080 176.870 0.126 0.000 1.253 329 L CA 1.646 56.407 54.840 -0.131 0.000 0.885 329 L CB -2.609 39.325 42.059 -0.209 0.000 1.789 329 L HN 1.399 nan 8.230 nan 0.000 0.904 330 L N -2.026 119.270 121.223 0.121 0.000 4.179 330 L HA -0.332 4.007 4.340 -0.000 0.000 0.418 330 L C 1.581 178.462 176.870 0.019 0.000 1.168 330 L CA 1.143 56.039 54.840 0.094 0.000 0.972 330 L CB -1.986 40.154 42.059 0.136 0.000 2.005 330 L HN 0.717 nan 8.230 nan 0.000 0.935 331 T N -4.005 110.538 114.554 -0.018 0.000 3.037 331 T HA 0.352 4.702 4.350 -0.000 0.000 0.251 331 T C 0.712 175.384 174.700 -0.046 0.000 1.079 331 T CA 0.071 62.135 62.100 -0.059 0.000 1.067 331 T CB 0.460 69.262 68.868 -0.109 0.000 0.948 331 T HN 0.286 nan 8.240 nan 0.000 0.496 332 I N 1.369 121.922 120.570 -0.028 0.000 2.378 332 I HA 0.696 4.866 4.170 -0.000 0.000 0.291 332 I C -0.793 175.318 176.117 -0.010 0.000 0.992 332 I CA -0.924 60.363 61.300 -0.022 0.000 1.154 332 I CB 2.018 40.005 38.000 -0.021 0.000 1.315 332 I HN 0.021 nan 8.210 nan 0.000 0.448 333 V N 0.000 119.908 119.914 -0.010 0.000 2.409 333 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 333 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 333 V CB 0.000 31.823 31.823 0.000 0.000 1.184 333 V HN 0.000 nan 8.190 nan 0.000 0.556