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 2afi_1_H DATA FIRST_RESID 2 DATA SEQUENCE MRQCAIYGKG GIGKSTTTQN LVAALAEMGK KVMIVGCDPK ADSTRLILHS DATA SEQUENCE KAQNTIMEMA AEAGTVEDLE LEDVLKAGYG GVKCVESGGP EPGVGCAGRG DATA SEQUENCE VITAINFLEE EGAYEDDLDF VFYDVLGDVV CGGFAMPIRE NKAQEIYIVC DATA SEQUENCE SGEMMAMYAA NNISKGIVKY ANSGSVRLGG LICNSRNTDR EDELIIALAN DATA SEQUENCE KLGTQMIHFV PRDNVVQRAE IRRMTVIEYD PKAKQADEYR ALARKVVDNK DATA SEQUENCE LLVIPNPITM DELEELLME VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.131 176.300 -0.281 0.000 1.140 2 M CA 0.000 55.154 55.300 -0.242 0.000 0.988 2 M CB 0.000 32.508 32.600 -0.154 0.000 1.302 3 R N 3.662 123.891 120.500 -0.452 0.000 2.439 3 R HA 0.534 4.874 4.340 -0.000 0.000 0.310 3 R C -1.299 174.809 176.300 -0.320 0.000 0.955 3 R CA -0.842 55.021 56.100 -0.394 0.000 0.853 3 R CB 2.192 32.128 30.300 -0.607 0.000 1.171 3 R HN 0.678 nan 8.270 nan 0.000 0.449 4 Q N 2.611 122.322 119.800 -0.148 0.000 2.333 4 Q HA 0.440 4.780 4.340 -0.000 0.000 0.265 4 Q C -0.872 175.134 176.000 0.010 0.000 0.989 4 Q CA -0.626 55.115 55.803 -0.103 0.000 0.842 4 Q CB 2.217 31.010 28.738 0.091 0.000 1.262 4 Q HN 0.600 nan 8.270 nan 0.000 0.451 5 C N 1.323 120.587 119.300 -0.059 0.000 2.634 5 C HA 0.925 5.385 4.460 -0.000 0.000 0.313 5 C C -0.161 175.065 174.990 0.393 0.000 1.198 5 C CA -0.829 58.318 59.018 0.215 0.000 1.605 5 C CB 1.351 29.310 27.740 0.365 0.000 2.196 5 C HN 0.885 nan 8.230 nan 0.000 0.486 6 A N 2.629 125.735 122.820 0.477 0.000 2.343 6 A HA 0.835 5.155 4.320 -0.000 0.000 0.316 6 A C -0.752 177.074 177.584 0.405 0.000 1.104 6 A CA -0.347 51.962 52.037 0.452 0.000 0.768 6 A CB 0.509 19.752 19.000 0.406 0.000 1.213 6 A HN 0.763 nan 8.150 nan 0.000 0.456 7 I N 2.257 122.979 120.570 0.254 0.000 2.315 7 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 7 I C -1.031 175.113 176.117 0.046 0.000 1.006 7 I CA -0.022 61.397 61.300 0.198 0.000 1.265 7 I CB 0.035 38.093 38.000 0.097 0.000 1.387 7 I HN 0.610 nan 8.210 nan 0.000 0.475 8 Y N 3.630 124.008 120.300 0.130 0.000 2.409 8 Y HA 0.727 5.277 4.550 -0.000 0.000 0.343 8 Y C 0.640 176.573 175.900 0.055 0.000 0.973 8 Y CA -0.333 57.813 58.100 0.077 0.000 1.064 8 Y CB 2.475 40.974 38.460 0.065 0.000 1.207 8 Y HN 0.753 nan 8.280 nan 0.000 0.452 9 G N 2.502 111.423 108.800 0.201 0.000 2.441 9 G HA2 0.198 4.158 3.960 -0.000 0.000 0.294 9 G HA3 0.198 4.158 3.960 -0.000 0.000 0.294 9 G C -2.062 172.881 174.900 0.071 0.000 1.393 9 G CA -1.188 43.985 45.100 0.122 0.000 0.796 9 G HN 0.422 nan 8.290 nan 0.000 0.494 10 K N 0.207 120.642 120.400 0.059 0.000 2.355 10 K HA 0.452 4.772 4.320 -0.000 0.000 0.270 10 K C 0.899 177.509 176.600 0.016 0.000 1.003 10 K CA 0.241 56.551 56.287 0.039 0.000 0.957 10 K CB 0.432 32.961 32.500 0.048 0.000 0.939 10 K HN 0.767 nan 8.250 nan 0.000 0.482 11 G N 0.691 109.491 108.800 -0.000 0.000 2.554 11 G HA2 0.322 4.282 3.960 -0.000 0.000 0.238 11 G HA3 0.322 4.282 3.960 -0.000 0.000 0.238 11 G C 0.739 175.638 174.900 -0.002 0.000 1.259 11 G CA 0.158 45.253 45.100 -0.008 0.000 0.843 11 G HN 0.957 nan 8.290 nan 0.000 0.582 12 G N 0.404 109.201 108.800 -0.005 0.000 2.162 12 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 12 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 12 G C 0.960 175.859 174.900 -0.001 0.000 0.976 12 G CA 0.844 45.941 45.100 -0.004 0.000 0.655 12 G HN 1.744 nan 8.290 nan 0.000 0.533 13 I N -2.850 117.722 120.570 0.003 0.000 3.941 13 I HA 0.563 4.733 4.170 -0.000 0.000 0.335 13 I C 1.380 177.499 176.117 0.003 0.000 1.402 13 I CA 0.606 61.910 61.300 0.005 0.000 1.112 13 I CB 0.176 38.186 38.000 0.017 0.000 1.043 13 I HN 1.107 nan 8.210 nan 0.000 0.395 14 G N 2.197 110.995 108.800 -0.002 0.000 2.131 14 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.223 14 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.223 14 G C 0.658 175.552 174.900 -0.010 0.000 0.990 14 G CA 0.428 45.526 45.100 -0.003 0.000 0.671 14 G HN 0.535 nan 8.290 nan 0.000 0.521 15 K N 0.489 120.883 120.400 -0.010 0.000 2.057 15 K HA 0.064 4.384 4.320 -0.000 0.000 0.206 15 K C 2.655 179.224 176.600 -0.052 0.000 1.050 15 K CA 1.572 57.848 56.287 -0.017 0.000 0.935 15 K CB -0.231 32.266 32.500 -0.005 0.000 0.715 15 K HN 0.277 nan 8.250 nan 0.000 0.439 16 S N 0.329 115.999 115.700 -0.051 0.000 2.368 16 S HA -0.107 4.362 4.470 -0.000 0.000 0.224 16 S C 2.051 176.589 174.600 -0.103 0.000 1.029 16 S CA 1.537 59.697 58.200 -0.067 0.000 0.988 16 S CB -0.262 62.909 63.200 -0.048 0.000 0.838 16 S HN 0.317 nan 8.310 nan 0.000 0.462 17 T N 1.757 116.255 114.554 -0.093 0.000 2.777 17 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 17 T C 2.047 176.616 174.700 -0.218 0.000 1.040 17 T CA 1.641 63.666 62.100 -0.126 0.000 1.141 17 T CB -0.555 68.273 68.868 -0.066 0.000 0.868 17 T HN 0.413 nan 8.240 nan 0.000 0.444 18 T N 1.665 116.134 114.554 -0.141 0.000 2.777 18 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 18 T C 2.260 176.791 174.700 -0.283 0.000 1.040 18 T CA 1.569 63.587 62.100 -0.136 0.000 1.141 18 T CB -0.597 68.276 68.868 0.010 0.000 0.868 18 T HN 0.392 nan 8.240 nan 0.000 0.444 19 T N 2.354 116.758 114.554 -0.251 0.000 2.821 19 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 19 T C 2.144 176.628 174.700 -0.360 0.000 1.046 19 T CA 0.970 62.862 62.100 -0.347 0.000 1.139 19 T CB -0.229 68.486 68.868 -0.255 0.000 0.871 19 T HN 0.464 nan 8.240 nan 0.000 0.454 20 Q N 0.953 120.585 119.800 -0.279 0.000 2.079 20 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 20 Q C 2.232 178.066 176.000 -0.275 0.000 0.974 20 Q CA 1.325 56.988 55.803 -0.233 0.000 0.840 20 Q CB -0.288 28.343 28.738 -0.178 0.000 0.898 20 Q HN 0.615 nan 8.270 nan 0.000 0.430 21 N N 0.617 119.064 118.700 -0.422 0.000 2.142 21 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 21 N C 1.770 177.043 175.510 -0.395 0.000 1.023 21 N CA 0.800 53.539 53.050 -0.519 0.000 0.852 21 N CB -0.067 37.718 38.487 -1.170 0.000 0.998 21 N HN 0.105 nan 8.380 nan 0.000 0.424 22 L N 0.564 121.531 121.223 -0.427 0.000 2.046 22 L HA -0.068 4.271 4.340 -0.000 0.000 0.208 22 L C 1.794 178.472 176.870 -0.319 0.000 1.077 22 L CA 1.343 55.983 54.840 -0.333 0.000 0.747 22 L CB -0.412 41.388 42.059 -0.432 0.000 0.896 22 L HN -0.044 nan 8.230 nan 0.000 0.432 23 V N 0.479 120.185 119.914 -0.346 0.000 2.343 23 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 23 V C 2.889 178.905 176.094 -0.130 0.000 1.051 23 V CA 1.647 63.818 62.300 -0.214 0.000 1.036 23 V CB -1.312 30.415 31.823 -0.159 0.000 0.654 23 V HN 0.645 nan 8.190 nan 0.000 0.451 24 A N -0.126 122.627 122.820 -0.112 0.000 1.972 24 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 24 A C 2.400 179.965 177.584 -0.032 0.000 1.169 24 A CA 2.006 54.033 52.037 -0.017 0.000 0.635 24 A CB -0.648 18.406 19.000 0.090 0.000 0.810 24 A HN 0.567 nan 8.150 nan 0.000 0.446 25 A N -0.221 122.559 122.820 -0.067 0.000 1.898 25 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 25 A C 2.111 179.645 177.584 -0.083 0.000 1.181 25 A CA 1.375 53.379 52.037 -0.056 0.000 0.620 25 A CB -0.545 18.416 19.000 -0.064 0.000 0.819 25 A HN 0.464 nan 8.150 nan 0.000 0.442 26 L N -0.847 120.303 121.223 -0.122 0.000 2.201 26 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 26 L C 3.020 179.843 176.870 -0.078 0.000 1.105 26 L CA 0.829 55.594 54.840 -0.125 0.000 0.775 26 L CB -0.533 41.409 42.059 -0.194 0.000 0.913 26 L HN 0.456 nan 8.230 nan 0.000 0.440 27 A N -0.184 122.576 122.820 -0.100 0.000 1.898 27 A HA -0.229 4.090 4.320 -0.000 0.000 0.216 27 A C 2.292 179.787 177.584 -0.148 0.000 1.181 27 A CA 1.610 53.558 52.037 -0.148 0.000 0.620 27 A CB -0.406 18.439 19.000 -0.258 0.000 0.819 27 A HN 0.420 nan 8.150 nan 0.000 0.442 28 E N -0.750 119.384 120.200 -0.110 0.000 2.072 28 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 28 E C 1.999 178.575 176.600 -0.040 0.000 0.985 28 E CA 1.137 57.502 56.400 -0.058 0.000 0.801 28 E CB -0.166 29.537 29.700 0.004 0.000 0.750 28 E HN 0.627 nan 8.360 nan 0.000 0.452 29 M N -1.136 118.441 119.600 -0.038 0.000 2.374 29 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 29 M C 1.283 177.571 176.300 -0.019 0.000 1.067 29 M CA 1.308 56.594 55.300 -0.024 0.000 1.103 29 M CB 0.430 33.012 32.600 -0.029 0.000 1.402 29 M HN 0.428 nan 8.290 nan 0.000 0.444 30 G N 0.031 108.811 108.800 -0.033 0.000 2.179 30 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.220 30 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.220 30 G C -0.154 174.746 174.900 -0.001 0.000 0.990 30 G CA -0.383 44.701 45.100 -0.026 0.000 0.646 30 G HN 0.227 nan 8.290 nan 0.000 0.517 31 K N 1.252 121.672 120.400 0.032 0.000 2.326 31 K HA 0.323 4.643 4.320 -0.000 0.000 0.275 31 K C 0.782 177.426 176.600 0.073 0.000 1.018 31 K CA -0.074 56.274 56.287 0.103 0.000 0.962 31 K CB 0.712 33.370 32.500 0.264 0.000 0.953 31 K HN 0.404 nan 8.250 nan 0.000 0.475 32 K N 1.541 121.971 120.400 0.050 0.000 2.322 32 K HA 0.255 4.575 4.320 -0.000 0.000 0.283 32 K C -0.207 176.416 176.600 0.038 0.000 1.042 32 K CA -0.373 55.920 56.287 0.009 0.000 0.958 32 K CB 0.754 33.241 32.500 -0.022 0.000 0.984 32 K HN 0.166 nan 8.250 nan 0.000 0.473 33 V N 3.661 123.587 119.914 0.020 0.000 2.962 33 V HA 0.468 4.588 4.120 -0.000 0.000 0.313 33 V C -0.689 175.393 176.094 -0.020 0.000 1.099 33 V CA -1.040 61.283 62.300 0.038 0.000 0.971 33 V CB 2.066 33.952 31.823 0.104 0.000 1.028 33 V HN 0.805 nan 8.190 nan 0.000 0.430 34 M N 4.221 123.790 119.600 -0.052 0.000 2.327 34 M HA 0.668 5.148 4.480 -0.000 0.000 0.298 34 M C -2.090 174.164 176.300 -0.077 0.000 1.065 34 M CA -0.417 54.828 55.300 -0.091 0.000 0.916 34 M CB 1.756 34.248 32.600 -0.180 0.000 1.630 34 M HN 0.601 nan 8.290 nan 0.000 0.442 35 I N 5.244 125.791 120.570 -0.039 0.000 2.389 35 I HA 0.457 4.627 4.170 -0.000 0.000 0.288 35 I C -1.022 175.088 176.117 -0.012 0.000 0.999 35 I CA -0.942 60.351 61.300 -0.013 0.000 1.129 35 I CB 1.953 39.957 38.000 0.007 0.000 1.288 35 I HN 0.397 nan 8.210 nan 0.000 0.444 36 V N 5.037 124.944 119.914 -0.011 0.000 2.409 36 V HA 0.615 4.735 4.120 -0.000 0.000 0.291 36 V C 0.435 176.614 176.094 0.142 0.000 1.020 36 V CA -0.571 61.783 62.300 0.090 0.000 0.848 36 V CB 1.504 33.443 31.823 0.194 0.000 0.990 36 V HN 0.877 nan 8.190 nan 0.000 0.430 37 G N 1.914 110.782 108.800 0.112 0.000 2.422 37 G HA2 0.444 4.404 3.960 -0.000 0.000 0.317 37 G HA3 0.444 4.404 3.960 -0.000 0.000 0.317 37 G C 0.303 175.263 174.900 0.101 0.000 1.210 37 G CA -0.342 44.815 45.100 0.094 0.000 0.930 37 G HN 0.876 nan 8.290 nan 0.000 0.468 38 C N 1.392 120.752 119.300 0.100 0.000 2.791 38 C HA 0.177 4.637 4.460 -0.000 0.000 0.270 38 C C 0.789 175.845 174.990 0.110 0.000 1.257 38 C CA -1.002 58.079 59.018 0.106 0.000 1.699 38 C CB -0.800 27.004 27.740 0.106 0.000 1.904 38 C HN 0.619 nan 8.230 nan 0.000 0.603 39 D N 1.995 122.435 120.400 0.066 0.000 2.425 39 D HA 0.103 4.743 4.640 -0.000 0.000 0.247 39 D C -1.492 174.851 176.300 0.071 0.000 1.147 39 D CA -1.380 52.652 54.000 0.053 0.000 0.879 39 D CB 1.300 42.108 40.800 0.012 0.000 1.179 39 D HN 0.078 nan 8.370 nan 0.000 0.456 40 P HA -0.090 nan 4.420 nan 0.000 0.222 40 P C 0.943 178.271 177.300 0.047 0.000 1.147 40 P CA 1.115 64.265 63.100 0.082 0.000 0.790 40 P CB 0.367 32.130 31.700 0.105 0.000 0.780 41 K N -0.533 119.888 120.400 0.034 0.000 2.057 41 K HA 0.063 4.382 4.320 -0.000 0.000 0.206 41 K C 1.171 177.781 176.600 0.016 0.000 1.050 41 K CA 1.076 57.375 56.287 0.020 0.000 0.935 41 K CB -0.435 32.071 32.500 0.010 0.000 0.715 41 K HN -0.031 nan 8.250 nan 0.000 0.439 42 A N 2.450 125.281 122.820 0.018 0.000 2.925 42 A HA -0.159 4.161 4.320 -0.000 0.000 0.265 42 A C 0.712 178.299 177.584 0.006 0.000 1.419 42 A CA 1.259 53.305 52.037 0.015 0.000 0.807 42 A CB -2.231 16.779 19.000 0.018 0.000 1.043 42 A HN 0.687 nan 8.150 nan 0.000 0.600 43 D N -0.694 119.706 120.400 -0.001 0.000 2.349 43 D HA 0.082 4.722 4.640 -0.000 0.000 0.214 43 D C 1.291 177.580 176.300 -0.019 0.000 1.063 43 D CA 0.712 54.706 54.000 -0.010 0.000 0.847 43 D CB -0.366 40.427 40.800 -0.012 0.000 0.933 43 D HN 0.507 nan 8.370 nan 0.000 0.513 44 S N 0.955 116.647 115.700 -0.014 0.000 2.368 44 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 44 S C 2.094 176.677 174.600 -0.029 0.000 1.030 44 S CA 1.835 60.022 58.200 -0.021 0.000 0.999 44 S CB -0.690 62.508 63.200 -0.005 0.000 0.844 44 S HN 0.546 nan 8.310 nan 0.000 0.459 45 T N -0.235 114.308 114.554 -0.017 0.000 3.086 45 T HA 0.252 4.602 4.350 -0.000 0.000 0.250 45 T C 1.414 176.098 174.700 -0.028 0.000 1.074 45 T CA -0.168 61.919 62.100 -0.021 0.000 0.988 45 T CB -0.022 68.843 68.868 -0.004 0.000 0.988 45 T HN 0.355 nan 8.240 nan 0.000 0.530 46 R N 1.050 121.534 120.500 -0.027 0.000 2.075 46 R HA 0.078 4.418 4.340 -0.000 0.000 0.232 46 R C 1.999 178.279 176.300 -0.033 0.000 1.126 46 R CA 0.983 57.070 56.100 -0.022 0.000 0.963 46 R CB -0.462 29.829 30.300 -0.016 0.000 0.858 46 R HN 0.413 nan 8.270 nan 0.000 0.435 47 L N 0.599 121.788 121.223 -0.056 0.000 2.056 47 L HA -0.157 4.182 4.340 -0.000 0.000 0.207 47 L C 2.581 179.372 176.870 -0.131 0.000 1.078 47 L CA 0.827 55.625 54.840 -0.071 0.000 0.749 47 L CB -0.418 41.587 42.059 -0.091 0.000 0.901 47 L HN 0.251 nan 8.230 nan 0.000 0.433 48 I N -0.096 120.399 120.570 -0.124 0.000 2.252 48 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 48 I C 2.534 178.506 176.117 -0.241 0.000 1.102 48 I CA 1.503 62.723 61.300 -0.133 0.000 1.385 48 I CB -0.599 37.373 38.000 -0.046 0.000 1.064 48 I HN 0.287 nan 8.210 nan 0.000 0.414 49 L N -0.301 120.830 121.223 -0.152 0.000 2.141 49 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 49 L C 0.653 177.497 176.870 -0.042 0.000 1.094 49 L CA 1.016 55.798 54.840 -0.096 0.000 0.763 49 L CB -0.385 41.660 42.059 -0.024 0.000 0.908 49 L HN 0.403 nan 8.230 nan 0.000 0.437 50 H N -0.314 118.754 119.070 -0.004 0.000 2.903 50 H HA -0.109 4.447 4.556 -0.000 0.000 0.285 50 H C 0.385 175.709 175.328 -0.007 0.000 1.231 50 H CA 0.593 56.634 56.048 -0.012 0.000 1.135 50 H CB -2.024 27.733 29.762 -0.008 0.000 1.328 50 H HN 0.425 nan 8.280 nan 0.000 0.388 51 S N -1.208 114.548 115.700 0.093 0.000 2.473 51 S HA 0.488 4.958 4.470 -0.000 0.000 0.307 51 S C 1.166 175.787 174.600 0.034 0.000 1.094 51 S CA -0.598 57.634 58.200 0.053 0.000 1.070 51 S CB 3.411 66.632 63.200 0.035 0.000 1.019 51 S HN 0.340 nan 8.310 nan 0.000 0.480 52 K N 2.132 122.546 120.400 0.024 0.000 2.025 52 K HA 0.116 4.436 4.320 -0.000 0.000 0.207 52 K C 0.484 177.089 176.600 0.009 0.000 1.049 52 K CA 1.294 57.588 56.287 0.013 0.000 0.933 52 K CB -0.124 32.381 32.500 0.007 0.000 0.714 52 K HN 0.876 nan 8.250 nan 0.000 0.438 53 A N 1.172 123.998 122.820 0.010 0.000 2.398 53 A HA 0.283 4.603 4.320 -0.000 0.000 0.301 53 A C -1.491 176.099 177.584 0.010 0.000 1.041 53 A CA -0.688 51.353 52.037 0.007 0.000 0.711 53 A CB 1.482 20.486 19.000 0.005 0.000 1.240 53 A HN 0.318 nan 8.150 nan 0.000 0.420 54 Q N 2.350 122.156 119.800 0.010 0.000 2.257 54 Q HA 0.305 4.645 4.340 -0.000 0.000 0.255 54 Q C -0.631 175.374 176.000 0.009 0.000 0.920 54 Q CA -0.339 55.471 55.803 0.012 0.000 0.927 54 Q CB 0.599 29.345 28.738 0.013 0.000 1.229 54 Q HN 0.789 nan 8.270 nan 0.000 0.433 55 N N 2.799 121.505 118.700 0.008 0.000 2.468 55 N HA 0.024 4.764 4.740 -0.000 0.000 0.265 55 N C -0.226 175.284 175.510 0.001 0.000 1.199 55 N CA 0.164 53.216 53.050 0.002 0.000 0.928 55 N CB 0.776 39.264 38.487 0.001 0.000 1.059 55 N HN 0.706 nan 8.380 nan 0.000 0.467 56 T N -0.079 114.472 114.554 -0.005 0.000 2.849 56 T HA 0.245 4.595 4.350 -0.000 0.000 0.284 56 T C 1.533 176.210 174.700 -0.038 0.000 1.004 56 T CA -0.643 61.452 62.100 -0.009 0.000 1.021 56 T CB 0.749 69.615 68.868 -0.003 0.000 1.013 56 T HN 0.329 nan 8.240 nan 0.000 0.527 57 I N 0.869 121.407 120.570 -0.053 0.000 2.252 57 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 57 I C 2.646 178.684 176.117 -0.131 0.000 1.102 57 I CA 1.344 62.564 61.300 -0.133 0.000 1.385 57 I CB -0.218 37.688 38.000 -0.157 0.000 1.064 57 I HN 0.679 nan 8.210 nan 0.000 0.414 58 M N -0.400 119.152 119.600 -0.080 0.000 2.175 58 M HA -0.187 4.293 4.480 -0.000 0.000 0.264 58 M C 2.112 178.379 176.300 -0.055 0.000 1.063 58 M CA 1.653 56.913 55.300 -0.067 0.000 1.119 58 M CB -0.762 31.813 32.600 -0.042 0.000 1.377 58 M HN 0.247 nan 8.290 nan 0.000 0.415 59 E N 0.304 120.478 120.200 -0.042 0.000 2.051 59 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 59 E C 2.053 178.630 176.600 -0.039 0.000 0.991 59 E CA 1.241 57.623 56.400 -0.031 0.000 0.799 59 E CB -0.051 29.636 29.700 -0.021 0.000 0.748 59 E HN 0.442 nan 8.360 nan 0.000 0.449 60 M N -0.089 119.480 119.600 -0.052 0.000 2.132 60 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 60 M C 2.241 178.501 176.300 -0.068 0.000 1.065 60 M CA 1.360 56.627 55.300 -0.055 0.000 1.122 60 M CB 0.026 32.586 32.600 -0.066 0.000 1.365 60 M HN 0.089 nan 8.290 nan 0.000 0.411 61 A N -0.314 122.446 122.820 -0.100 0.000 2.066 61 A HA 0.087 4.406 4.320 -0.000 0.000 0.218 61 A C 2.166 179.712 177.584 -0.064 0.000 1.157 61 A CA 1.377 53.352 52.037 -0.103 0.000 0.670 61 A CB -0.687 18.220 19.000 -0.155 0.000 0.804 61 A HN 0.534 nan 8.150 nan 0.000 0.453 62 A N -0.144 122.644 122.820 -0.053 0.000 1.898 62 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 62 A C 1.940 179.508 177.584 -0.027 0.000 1.181 62 A CA 1.878 53.894 52.037 -0.036 0.000 0.620 62 A CB -0.386 18.596 19.000 -0.031 0.000 0.819 62 A HN 0.453 nan 8.150 nan 0.000 0.442 63 E N -0.170 120.015 120.200 -0.025 0.000 2.072 63 E HA 0.006 4.356 4.350 -0.000 0.000 0.191 63 E C 2.162 178.753 176.600 -0.016 0.000 0.985 63 E CA 1.310 57.699 56.400 -0.018 0.000 0.801 63 E CB -0.353 29.338 29.700 -0.015 0.000 0.750 63 E HN 0.522 nan 8.360 nan 0.000 0.452 64 A N -0.797 122.011 122.820 -0.020 0.000 1.969 64 A HA 0.115 4.435 4.320 -0.000 0.000 0.218 64 A C 2.036 179.612 177.584 -0.014 0.000 1.169 64 A CA 1.673 53.700 52.037 -0.015 0.000 0.635 64 A CB -0.655 18.333 19.000 -0.019 0.000 0.810 64 A HN 0.435 nan 8.150 nan 0.000 0.445 65 G N -2.566 106.221 108.800 -0.021 0.000 2.175 65 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.244 65 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.244 65 G C 0.304 175.194 174.900 -0.017 0.000 0.982 65 G CA 0.777 45.866 45.100 -0.017 0.000 0.641 65 G HN 1.458 nan 8.290 nan 0.000 0.527 66 T N -1.335 113.206 114.554 -0.020 0.000 2.889 66 T HA 0.612 4.962 4.350 -0.000 0.000 0.315 66 T C -0.371 174.314 174.700 -0.024 0.000 1.291 66 T CA -0.346 61.745 62.100 -0.014 0.000 1.028 66 T CB 2.683 71.553 68.868 0.003 0.000 1.235 66 T HN 0.700 nan 8.240 nan 0.000 0.491 67 V N 2.065 121.970 119.914 -0.016 0.000 2.785 67 V HA 0.380 4.500 4.120 -0.000 0.000 0.300 67 V C 1.388 177.536 176.094 0.089 0.000 1.062 67 V CA 0.219 62.509 62.300 -0.016 0.000 1.029 67 V CB 1.019 32.842 31.823 -0.000 0.000 1.024 67 V HN 1.180 nan 8.190 nan 0.000 0.477 68 E N 1.319 121.661 120.200 0.236 0.000 3.170 68 E HA -0.292 4.058 4.350 -0.000 0.000 0.284 68 E C 0.399 177.094 176.600 0.157 0.000 0.967 68 E CA 1.221 57.797 56.400 0.294 0.000 0.919 68 E CB -0.536 29.275 29.700 0.185 0.000 1.469 68 E HN 0.916 nan 8.360 nan 0.000 0.444 69 D N -0.477 119.989 120.400 0.109 0.000 2.513 69 D HA 0.214 4.854 4.640 -0.000 0.000 0.222 69 D C -0.628 175.708 176.300 0.060 0.000 1.210 69 D CA -0.218 53.820 54.000 0.064 0.000 0.825 69 D CB 0.550 41.370 40.800 0.033 0.000 1.037 69 D HN 0.143 nan 8.370 nan 0.000 0.506 70 L N 0.859 122.139 121.223 0.096 0.000 2.385 70 L HA 0.526 4.866 4.340 -0.000 0.000 0.273 70 L C -0.767 176.227 176.870 0.207 0.000 0.990 70 L CA -0.562 54.327 54.840 0.080 0.000 0.821 70 L CB 1.850 43.878 42.059 -0.052 0.000 1.279 70 L HN -0.150 nan 8.230 nan 0.000 0.412 71 E N 3.178 123.468 120.200 0.151 0.000 2.354 71 E HA 0.072 4.422 4.350 -0.000 0.000 0.269 71 E C 0.457 177.191 176.600 0.224 0.000 1.036 71 E CA -0.282 56.220 56.400 0.170 0.000 0.876 71 E CB 1.680 31.436 29.700 0.093 0.000 1.009 71 E HN 0.697 nan 8.360 nan 0.000 0.416 72 L N 3.298 124.646 121.223 0.209 0.000 2.141 72 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 72 L C 1.694 178.637 176.870 0.122 0.000 1.094 72 L CA 1.852 56.808 54.840 0.193 0.000 0.763 72 L CB -0.117 41.982 42.059 0.067 0.000 0.908 72 L HN 0.535 nan 8.230 nan 0.000 0.437 73 E N -0.058 120.192 120.200 0.084 0.000 2.051 73 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 73 E C 1.782 178.419 176.600 0.061 0.000 0.991 73 E CA 1.846 58.281 56.400 0.059 0.000 0.799 73 E CB -0.189 29.537 29.700 0.043 0.000 0.748 73 E HN 0.574 nan 8.360 nan 0.000 0.449 74 D N -0.595 119.844 120.400 0.066 0.000 2.117 74 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 74 D C 1.883 178.218 176.300 0.058 0.000 0.982 74 D CA 0.814 54.845 54.000 0.052 0.000 0.828 74 D CB -0.113 40.712 40.800 0.043 0.000 0.967 74 D HN -0.014 nan 8.370 nan 0.000 0.464 75 V N 0.203 120.172 119.914 0.092 0.000 2.358 75 V HA -0.062 4.058 4.120 -0.000 0.000 0.246 75 V C 0.717 176.876 176.094 0.110 0.000 1.047 75 V CA 0.749 63.110 62.300 0.102 0.000 1.035 75 V CB -0.172 31.769 31.823 0.196 0.000 0.658 75 V HN 0.128 nan 8.190 nan 0.000 0.452 76 L N 1.019 122.313 121.223 0.118 0.000 2.305 76 L HA 0.477 4.816 4.340 -0.000 0.000 0.284 76 L C -0.447 176.456 176.870 0.056 0.000 1.013 76 L CA -0.029 54.864 54.840 0.087 0.000 0.819 76 L CB 1.151 43.266 42.059 0.093 0.000 1.227 76 L HN -0.002 nan 8.230 nan 0.000 0.417 77 K N 4.590 125.014 120.400 0.041 0.000 2.376 77 K HA 0.706 5.026 4.320 -0.000 0.000 0.257 77 K C -0.861 175.749 176.600 0.018 0.000 0.939 77 K CA -0.781 55.524 56.287 0.029 0.000 0.809 77 K CB 1.978 34.496 32.500 0.029 0.000 1.121 77 K HN 0.735 nan 8.250 nan 0.000 0.425 78 A N 2.515 125.343 122.820 0.013 0.000 2.409 78 A HA 0.496 4.816 4.320 -0.000 0.000 0.267 78 A C 0.539 178.126 177.584 0.004 0.000 1.127 78 A CA 0.007 52.045 52.037 0.002 0.000 0.795 78 A CB 0.449 19.447 19.000 -0.003 0.000 1.061 78 A HN 0.837 nan 8.150 nan 0.000 0.502 79 G N 0.252 109.049 108.800 -0.006 0.000 2.574 79 G HA2 0.421 4.381 3.960 -0.000 0.000 0.248 79 G HA3 0.421 4.381 3.960 -0.000 0.000 0.248 79 G C -0.092 174.820 174.900 0.020 0.000 1.422 79 G CA -0.529 44.570 45.100 -0.002 0.000 1.051 79 G HN 0.883 nan 8.290 nan 0.000 0.560 80 Y N -0.221 120.013 120.300 -0.111 0.000 2.411 80 Y HA 0.366 4.916 4.550 -0.000 0.000 0.333 80 Y C 1.288 177.152 175.900 -0.059 0.000 1.186 80 Y CA 0.809 58.856 58.100 -0.087 0.000 1.381 80 Y CB 0.868 39.244 38.460 -0.141 0.000 1.273 80 Y HN 1.183 nan 8.280 nan 0.000 0.546 81 G N 2.521 110.872 108.800 -0.748 0.000 2.162 81 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.260 81 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.260 81 G C 1.012 175.742 174.900 -0.284 0.000 0.976 81 G CA 0.640 45.335 45.100 -0.674 0.000 0.655 81 G HN 2.197 nan 8.290 nan 0.000 0.533 82 G N -2.031 106.664 108.800 -0.175 0.000 2.162 82 G HA2 0.035 3.995 3.960 -0.000 0.000 0.260 82 G HA3 0.035 3.995 3.960 -0.000 0.000 0.260 82 G C 0.918 175.774 174.900 -0.073 0.000 0.976 82 G CA 1.324 46.369 45.100 -0.093 0.000 0.655 82 G HN 2.275 nan 8.290 nan 0.000 0.533 83 V N -1.517 118.347 119.914 -0.084 0.000 2.572 83 V HA 0.523 4.643 4.120 -0.000 0.000 0.291 83 V C 0.730 176.803 176.094 -0.035 0.000 1.039 83 V CA -1.056 61.212 62.300 -0.054 0.000 1.055 83 V CB 1.018 32.811 31.823 -0.050 0.000 0.969 83 V HN 0.307 nan 8.190 nan 0.000 0.482 84 K N 3.684 124.064 120.400 -0.033 0.000 2.322 84 K HA 0.440 4.760 4.320 -0.000 0.000 0.283 84 K C -0.772 175.819 176.600 -0.016 0.000 1.042 84 K CA -0.256 56.018 56.287 -0.023 0.000 0.958 84 K CB 0.959 33.440 32.500 -0.031 0.000 0.984 84 K HN 0.822 nan 8.250 nan 0.000 0.473 85 C N 2.908 122.208 119.300 -0.000 0.000 2.369 85 C HA 0.532 4.992 4.460 -0.000 0.000 0.322 85 C C -0.142 174.865 174.990 0.029 0.000 1.258 85 C CA -0.913 58.109 59.018 0.008 0.000 1.487 85 C CB 1.008 28.748 27.740 0.001 0.000 2.165 85 C HN 0.661 nan 8.230 nan 0.000 0.483 86 V N 3.485 123.423 119.914 0.041 0.000 2.841 86 V HA 0.631 4.751 4.120 -0.000 0.000 0.310 86 V C -1.372 174.760 176.094 0.064 0.000 1.090 86 V CA -0.135 62.204 62.300 0.065 0.000 0.930 86 V CB 2.122 34.008 31.823 0.105 0.000 1.014 86 V HN 0.833 nan 8.190 nan 0.000 0.425 87 E N 3.022 123.255 120.200 0.056 0.000 2.129 87 E HA 0.463 4.813 4.350 -0.000 0.000 0.268 87 E C 0.556 177.187 176.600 0.053 0.000 0.900 87 E CA -0.136 56.293 56.400 0.050 0.000 0.755 87 E CB 2.066 31.784 29.700 0.031 0.000 1.117 87 E HN 0.749 nan 8.360 nan 0.000 0.410 88 S N 1.803 117.545 115.700 0.070 0.000 2.368 88 S HA -0.002 4.468 4.470 -0.000 0.000 0.224 88 S C 1.146 175.768 174.600 0.037 0.000 1.029 88 S CA 0.765 59.004 58.200 0.065 0.000 0.988 88 S CB -0.315 62.936 63.200 0.085 0.000 0.838 88 S HN 0.862 nan 8.310 nan 0.000 0.462 89 G N 0.571 109.397 108.800 0.042 0.000 2.601 89 G HA2 0.160 4.120 3.960 -0.000 0.000 0.261 89 G HA3 0.160 4.120 3.960 -0.000 0.000 0.261 89 G C 0.044 174.962 174.900 0.031 0.000 1.289 89 G CA -0.227 44.892 45.100 0.032 0.000 0.920 89 G HN 1.306 nan 8.290 nan 0.000 0.571 90 G N -1.630 107.181 108.800 0.017 0.000 2.428 90 G HA2 0.817 4.777 3.960 -0.000 0.000 0.304 90 G HA3 0.817 4.777 3.960 -0.000 0.000 0.304 90 G C -2.941 171.959 174.900 -0.000 0.000 1.303 90 G CA 0.456 45.561 45.100 0.009 0.000 0.825 90 G HN 1.119 nan 8.290 nan 0.000 0.484 91 P HA 0.278 nan 4.420 nan 0.000 0.272 91 P C -0.379 176.922 177.300 0.001 0.000 1.240 91 P CA -0.141 62.953 63.100 -0.009 0.000 0.791 91 P CB 0.935 32.623 31.700 -0.020 0.000 0.978 92 E N 1.281 121.480 120.200 -0.001 0.000 2.398 92 E HA 0.132 4.482 4.350 -0.000 0.000 0.263 92 E C -1.836 174.769 176.600 0.008 0.000 1.046 92 E CA -1.378 55.024 56.400 0.004 0.000 0.908 92 E CB -0.313 29.387 29.700 0.000 0.000 0.963 92 E HN 0.406 nan 8.360 nan 0.000 0.431 93 P HA 0.001 nan 4.420 nan 0.000 0.271 93 P C 0.627 177.935 177.300 0.013 0.000 1.218 93 P CA 0.345 63.456 63.100 0.018 0.000 0.780 93 P CB 0.675 32.388 31.700 0.021 0.000 0.901 94 G N 0.689 109.499 108.800 0.016 0.000 2.199 94 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.254 94 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.254 94 G C -0.072 174.832 174.900 0.006 0.000 0.982 94 G CA 0.225 45.333 45.100 0.012 0.000 0.632 94 G HN 0.815 nan 8.290 nan 0.000 0.529 95 V N -2.859 117.056 119.914 0.003 0.000 2.709 95 V HA 0.966 5.086 4.120 -0.000 0.000 0.308 95 V C 0.783 176.870 176.094 -0.012 0.000 1.062 95 V CA 0.336 62.633 62.300 -0.004 0.000 0.901 95 V CB 1.308 33.128 31.823 -0.005 0.000 1.003 95 V HN 2.320 nan 8.190 nan 0.000 0.425 96 G N 1.706 110.496 108.800 -0.017 0.000 2.741 96 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.222 96 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.222 96 G C -0.127 174.746 174.900 -0.045 0.000 1.364 96 G CA -0.129 44.953 45.100 -0.031 0.000 0.866 96 G HN 2.230 nan 8.290 nan 0.000 0.555 97 C N 0.680 119.936 119.300 -0.074 0.000 2.322 97 C HA 0.805 5.265 4.460 -0.000 0.000 0.324 97 C C 1.873 176.757 174.990 -0.176 0.000 1.284 97 C CA 0.532 59.473 59.018 -0.127 0.000 1.606 97 C CB 0.453 28.115 27.740 -0.130 0.000 2.251 97 C HN 2.015 nan 8.230 nan 0.000 0.502 98 A N 4.342 127.013 122.820 -0.248 0.000 1.902 98 A HA 0.090 4.410 4.320 -0.000 0.000 0.217 98 A C 2.146 179.501 177.584 -0.383 0.000 1.181 98 A CA 2.033 53.922 52.037 -0.247 0.000 0.623 98 A CB -1.133 17.783 19.000 -0.139 0.000 0.818 98 A HN 1.405 nan 8.150 nan 0.000 0.443 99 G N -1.043 107.317 108.800 -0.734 0.000 2.470 99 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 99 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 99 G C 1.679 176.435 174.900 -0.241 0.000 1.121 99 G CA 0.653 45.422 45.100 -0.552 0.000 0.766 99 G HN 0.347 nan 8.290 nan 0.000 0.553 100 R N 0.472 120.852 120.500 -0.200 0.000 2.075 100 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 100 R C 2.862 179.114 176.300 -0.080 0.000 1.126 100 R CA 1.214 57.245 56.100 -0.114 0.000 0.963 100 R CB -1.223 29.021 30.300 -0.094 0.000 0.858 100 R HN 0.343 nan 8.270 nan 0.000 0.435 101 G N 0.192 108.944 108.800 -0.079 0.000 2.448 101 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.219 101 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.219 101 G C 1.511 176.399 174.900 -0.021 0.000 1.127 101 G CA 0.722 45.796 45.100 -0.044 0.000 0.766 101 G HN 0.180 nan 8.290 nan 0.000 0.552 102 V N 1.246 121.143 119.914 -0.029 0.000 2.358 102 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 102 V C 2.751 178.848 176.094 0.004 0.000 1.047 102 V CA 1.554 63.857 62.300 0.005 0.000 1.035 102 V CB -0.357 31.468 31.823 0.005 0.000 0.658 102 V HN 0.438 nan 8.190 nan 0.000 0.452 103 I N 0.006 120.562 120.570 -0.023 0.000 2.315 103 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 103 I C 2.462 178.586 176.117 0.012 0.000 1.117 103 I CA 1.646 62.934 61.300 -0.019 0.000 1.404 103 I CB -0.892 37.085 38.000 -0.039 0.000 1.071 103 I HN 0.242 nan 8.210 nan 0.000 0.419 104 T N 0.870 115.434 114.554 0.016 0.000 2.821 104 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 104 T C 2.122 176.884 174.700 0.103 0.000 1.046 104 T CA 1.360 63.486 62.100 0.043 0.000 1.139 104 T CB -0.235 68.641 68.868 0.012 0.000 0.871 104 T HN 0.474 nan 8.240 nan 0.000 0.454 105 A N 1.325 124.201 122.820 0.093 0.000 1.898 105 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 105 A C 2.244 179.964 177.584 0.227 0.000 1.181 105 A CA 1.090 53.223 52.037 0.159 0.000 0.620 105 A CB -0.684 18.388 19.000 0.119 0.000 0.819 105 A HN 0.535 nan 8.150 nan 0.000 0.442 106 I N -0.034 120.635 120.570 0.165 0.000 2.252 106 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 106 I C 2.216 178.377 176.117 0.074 0.000 1.102 106 I CA 1.536 62.939 61.300 0.171 0.000 1.385 106 I CB -0.698 37.365 38.000 0.106 0.000 1.064 106 I HN 0.416 nan 8.210 nan 0.000 0.414 107 N N 0.746 119.479 118.700 0.056 0.000 2.120 107 N HA -0.214 4.526 4.740 -0.000 0.000 0.188 107 N C 1.972 177.510 175.510 0.047 0.000 1.024 107 N CA 1.186 54.245 53.050 0.015 0.000 0.852 107 N CB -0.207 38.299 38.487 0.033 0.000 1.003 107 N HN 0.243 nan 8.380 nan 0.000 0.424 108 F N 1.963 121.911 119.950 -0.003 0.000 2.134 108 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 108 F C 1.908 177.725 175.800 0.027 0.000 1.097 108 F CA 1.102 59.109 58.000 0.011 0.000 1.264 108 F CB -0.138 38.875 39.000 0.023 0.000 1.001 108 F HN -0.061 nan 8.300 nan 0.000 0.479 109 L N 0.147 121.395 121.223 0.042 0.000 2.046 109 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 109 L C 2.385 179.220 176.870 -0.058 0.000 1.077 109 L CA 1.683 56.543 54.840 0.032 0.000 0.747 109 L CB -0.760 41.498 42.059 0.330 0.000 0.896 109 L HN 0.173 nan 8.230 nan 0.000 0.432 110 E N -0.090 119.995 120.200 -0.192 0.000 2.072 110 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 110 E C 2.119 178.604 176.600 -0.192 0.000 0.985 110 E CA 1.103 57.316 56.400 -0.312 0.000 0.801 110 E CB -0.006 29.442 29.700 -0.420 0.000 0.750 110 E HN 0.512 nan 8.360 nan 0.000 0.452 111 E N 0.605 120.691 120.200 -0.190 0.000 2.077 111 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 111 E C 2.055 178.537 176.600 -0.196 0.000 0.989 111 E CA 0.790 57.090 56.400 -0.167 0.000 0.800 111 E CB 0.055 29.669 29.700 -0.144 0.000 0.746 111 E HN 0.158 nan 8.360 nan 0.000 0.452 112 E N -0.563 119.445 120.200 -0.320 0.000 2.072 112 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 112 E C 1.382 177.887 176.600 -0.158 0.000 0.985 112 E CA 1.198 57.408 56.400 -0.316 0.000 0.801 112 E CB 0.146 29.505 29.700 -0.567 0.000 0.750 112 E HN 0.405 nan 8.360 nan 0.000 0.452 113 G N -0.506 108.232 108.800 -0.103 0.000 2.148 113 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.120 113 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.120 113 G C 0.938 175.860 174.900 0.037 0.000 1.034 113 G CA 0.574 45.659 45.100 -0.026 0.000 0.710 113 G HN 0.397 nan 8.290 nan 0.000 0.495 114 A N -0.367 122.518 122.820 0.109 0.000 1.898 114 A HA 0.391 4.711 4.320 -0.000 0.000 0.216 114 A C 1.137 178.795 177.584 0.125 0.000 1.181 114 A CA 1.049 53.163 52.037 0.129 0.000 0.620 114 A CB -0.328 18.791 19.000 0.199 0.000 0.819 114 A HN 0.688 nan 8.150 nan 0.000 0.442 115 Y N -1.835 118.440 120.300 -0.042 0.000 2.298 115 Y HA 0.365 4.915 4.550 0.000 0.000 0.329 115 Y C 1.064 176.937 175.900 -0.044 0.000 1.293 115 Y CA -0.180 57.896 58.100 -0.041 0.000 1.388 115 Y CB 0.372 38.816 38.460 -0.027 0.000 1.309 115 Y HN 0.462 nan 8.280 nan 0.000 0.544 116 E N 0.078 120.341 120.200 0.105 0.000 2.791 116 E HA -0.277 4.073 4.350 -0.000 0.000 0.271 116 E C -0.479 176.126 176.600 0.008 0.000 1.044 116 E CA 0.496 56.919 56.400 0.038 0.000 0.814 116 E CB -0.769 28.953 29.700 0.037 0.000 1.400 116 E HN 0.679 nan 8.360 nan 0.000 0.423 117 D N -0.144 120.251 120.400 -0.008 0.000 2.368 117 D HA 0.097 4.737 4.640 -0.000 0.000 0.218 117 D C -0.425 175.850 176.300 -0.042 0.000 1.112 117 D CA 0.383 54.369 54.000 -0.025 0.000 0.834 117 D CB 0.157 40.937 40.800 -0.033 0.000 0.953 117 D HN 0.287 nan 8.370 nan 0.000 0.505 118 D N -0.295 120.076 120.400 -0.048 0.000 2.751 118 D HA -0.200 4.439 4.640 -0.000 0.000 0.233 118 D C -0.595 175.660 176.300 -0.076 0.000 1.149 118 D CA 0.365 54.329 54.000 -0.059 0.000 0.682 118 D CB -0.872 39.903 40.800 -0.043 0.000 1.068 118 D HN 0.358 nan 8.370 nan 0.000 0.429 119 L N 0.418 121.581 121.223 -0.100 0.000 2.313 119 L HA 0.206 4.546 4.340 -0.000 0.000 0.282 119 L C 1.252 178.024 176.870 -0.164 0.000 1.092 119 L CA -0.320 54.451 54.840 -0.115 0.000 0.831 119 L CB 0.892 42.859 42.059 -0.153 0.000 1.159 119 L HN -0.020 nan 8.230 nan 0.000 0.442 120 D N 2.222 122.539 120.400 -0.137 0.000 2.117 120 D HA -0.060 4.580 4.640 -0.000 0.000 0.198 120 D C -0.434 175.485 176.300 -0.634 0.000 0.982 120 D CA 1.695 55.522 54.000 -0.288 0.000 0.828 120 D CB 0.093 40.835 40.800 -0.097 0.000 0.967 120 D HN 0.182 nan 8.370 nan 0.000 0.464 121 F N -0.096 119.754 119.950 -0.167 0.000 2.529 121 F HA 0.446 4.972 4.527 -0.000 0.000 0.320 121 F C -0.533 175.042 175.800 -0.376 0.000 1.118 121 F CA -1.156 56.666 58.000 -0.297 0.000 0.915 121 F CB 1.907 40.755 39.000 -0.254 0.000 1.161 121 F HN -0.378 nan 8.300 nan 0.000 0.445 122 V N 4.114 123.785 119.914 -0.405 0.000 2.409 122 V HA 0.429 4.548 4.120 -0.000 0.000 0.291 122 V C -0.940 174.788 176.094 -0.611 0.000 1.020 122 V CA -0.819 61.197 62.300 -0.474 0.000 0.848 122 V CB 1.385 32.867 31.823 -0.568 0.000 0.990 122 V HN 0.464 nan 8.190 nan 0.000 0.430 123 F N 4.036 123.814 119.950 -0.286 0.000 2.449 123 F HA 0.613 5.140 4.527 -0.000 0.000 0.342 123 F C -0.455 175.188 175.800 -0.260 0.000 1.127 123 F CA -0.867 57.016 58.000 -0.195 0.000 0.975 123 F CB 1.633 40.586 39.000 -0.079 0.000 1.146 123 F HN 0.374 nan 8.300 nan 0.000 0.444 124 Y N 1.879 122.302 120.300 0.205 0.000 2.353 124 Y HA 0.252 4.802 4.550 -0.000 0.000 0.340 124 Y C 0.130 176.044 175.900 0.024 0.000 0.972 124 Y CA -1.177 56.976 58.100 0.088 0.000 1.157 124 Y CB 0.718 39.210 38.460 0.052 0.000 1.157 124 Y HN 0.405 nan 8.280 nan 0.000 0.495 125 D N 3.430 123.910 120.400 0.134 0.000 2.295 125 D HA 0.429 5.069 4.640 -0.000 0.000 0.248 125 D C -0.924 175.350 176.300 -0.044 0.000 1.154 125 D CA 0.083 54.097 54.000 0.024 0.000 0.857 125 D CB 0.944 41.752 40.800 0.014 0.000 1.117 125 D HN 0.265 nan 8.370 nan 0.000 0.468 126 V N 3.329 123.127 119.914 -0.194 0.000 3.040 126 V HA 0.406 4.526 4.120 -0.000 0.000 0.312 126 V C -0.284 175.676 176.094 -0.223 0.000 1.115 126 V CA -1.180 60.937 62.300 -0.305 0.000 0.998 126 V CB 1.883 33.184 31.823 -0.870 0.000 1.042 126 V HN 0.462 nan 8.190 nan 0.000 0.433 127 L N 2.070 123.183 121.223 -0.184 0.000 2.264 127 L HA 0.702 5.042 4.340 -0.000 0.000 0.289 127 L C 1.116 177.893 176.870 -0.155 0.000 1.044 127 L CA 0.609 55.330 54.840 -0.198 0.000 0.807 127 L CB 1.273 43.135 42.059 -0.329 0.000 1.192 127 L HN 0.820 nan 8.230 nan 0.000 0.425 128 G N 2.787 111.590 108.800 0.006 0.000 3.141 128 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.218 128 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.218 128 G C 0.794 175.702 174.900 0.015 0.000 1.170 128 G CA 0.051 45.213 45.100 0.104 0.000 0.769 128 G HN 0.759 nan 8.290 nan 0.000 0.546 129 D N -0.201 120.164 120.400 -0.058 0.000 2.117 129 D HA -0.060 4.580 4.640 -0.000 0.000 0.198 129 D C 0.849 177.156 176.300 0.012 0.000 0.982 129 D CA 0.932 54.924 54.000 -0.013 0.000 0.828 129 D CB 0.511 41.284 40.800 -0.044 0.000 0.967 129 D HN 0.192 nan 8.370 nan 0.000 0.464 130 V N 1.412 121.287 119.914 -0.063 0.000 2.487 130 V HA 0.283 4.403 4.120 -0.000 0.000 0.298 130 V C -0.879 175.260 176.094 0.075 0.000 1.028 130 V CA -0.584 61.739 62.300 0.038 0.000 0.860 130 V CB 2.018 33.902 31.823 0.101 0.000 0.991 130 V HN -0.219 nan 8.190 nan 0.000 0.427 131 V N 7.209 127.185 119.914 0.104 0.000 2.333 131 V HA 0.548 4.668 4.120 -0.000 0.000 0.274 131 V C 0.080 176.270 176.094 0.161 0.000 1.028 131 V CA -0.308 62.065 62.300 0.122 0.000 0.851 131 V CB 0.562 32.409 31.823 0.040 0.000 1.000 131 V HN 1.100 nan 8.190 nan 0.000 0.456 132 C N 1.947 121.387 119.300 0.233 0.000 3.080 132 C HA 0.750 5.210 4.460 -0.000 0.000 0.307 132 C C 1.818 176.875 174.990 0.112 0.000 1.311 132 C CA -0.230 58.886 59.018 0.163 0.000 1.533 132 C CB 1.214 29.049 27.740 0.160 0.000 1.970 132 C HN 0.832 nan 8.230 nan 0.000 0.467 133 G N 0.693 109.527 108.800 0.056 0.000 2.469 133 G HA2 0.047 4.007 3.960 -0.000 0.000 0.220 133 G HA3 0.047 4.007 3.960 -0.000 0.000 0.220 133 G C 1.420 176.293 174.900 -0.046 0.000 1.136 133 G CA 1.445 46.547 45.100 0.003 0.000 0.759 133 G HN 1.283 nan 8.290 nan 0.000 0.562 134 G N 0.148 108.891 108.800 -0.095 0.000 2.402 134 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.216 134 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.216 134 G C 1.641 176.443 174.900 -0.163 0.000 1.162 134 G CA 0.552 45.534 45.100 -0.197 0.000 0.777 134 G HN 0.433 nan 8.290 nan 0.000 0.539 135 F N 1.260 121.225 119.950 0.025 0.000 2.206 135 F HA 0.137 4.664 4.527 0.000 0.000 0.298 135 F C 2.762 178.622 175.800 0.099 0.000 1.090 135 F CA 0.589 58.629 58.000 0.066 0.000 1.323 135 F CB 0.255 39.311 39.000 0.093 0.000 1.028 135 F HN 0.217 nan 8.300 nan 0.000 0.492 136 A N -0.288 122.660 122.820 0.214 0.000 2.411 136 A HA 0.069 4.389 4.320 -0.000 0.000 0.251 136 A C 1.860 179.405 177.584 -0.065 0.000 1.317 136 A CA -0.046 52.035 52.037 0.073 0.000 0.904 136 A CB -0.506 18.498 19.000 0.007 0.000 0.993 136 A HN 0.237 nan 8.150 nan 0.000 0.504 137 M N 0.466 120.049 119.600 -0.029 0.000 2.132 137 M HA -0.016 4.464 4.480 -0.000 0.000 0.263 137 M C -1.079 175.150 176.300 -0.119 0.000 1.065 137 M CA 1.317 56.553 55.300 -0.106 0.000 1.122 137 M CB -1.477 31.075 32.600 -0.081 0.000 1.365 137 M HN 0.117 nan 8.290 nan 0.000 0.411 138 P HA -0.124 nan 4.420 nan 0.000 0.217 138 P C 1.681 178.926 177.300 -0.091 0.000 1.150 138 P CA 1.098 64.110 63.100 -0.148 0.000 0.832 138 P CB -0.115 31.490 31.700 -0.158 0.000 0.787 139 I N -0.587 119.942 120.570 -0.068 0.000 2.252 139 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 139 I C 2.294 178.258 176.117 -0.254 0.000 1.102 139 I CA 1.583 62.815 61.300 -0.114 0.000 1.385 139 I CB -1.200 36.723 38.000 -0.128 0.000 1.064 139 I HN 0.057 nan 8.210 nan 0.000 0.414 140 R N 0.743 120.951 120.500 -0.486 0.000 2.070 140 R HA -0.061 4.279 4.340 -0.000 0.000 0.233 140 R C 0.706 176.882 176.300 -0.208 0.000 1.137 140 R CA 0.671 56.394 56.100 -0.629 0.000 0.945 140 R CB -0.505 29.398 30.300 -0.662 0.000 0.845 140 R HN 0.357 nan 8.270 nan 0.000 0.430 141 E N 1.638 121.748 120.200 -0.151 0.000 2.349 141 E HA 0.112 4.462 4.350 -0.000 0.000 0.262 141 E C -0.067 176.502 176.600 -0.052 0.000 1.088 141 E CA -0.327 56.028 56.400 -0.075 0.000 0.899 141 E CB 0.380 30.035 29.700 -0.075 0.000 1.044 141 E HN 0.104 nan 8.360 nan 0.000 0.420 142 N N 2.500 121.191 118.700 -0.015 0.000 3.254 142 N HA -0.005 4.735 4.740 -0.000 0.000 0.308 142 N C 0.647 176.175 175.510 0.029 0.000 1.281 142 N CA -0.022 53.035 53.050 0.011 0.000 1.212 142 N CB 0.413 38.915 38.487 0.026 0.000 1.478 142 N HN 0.121 nan 8.380 nan 0.000 0.548 143 K N 0.484 120.879 120.400 -0.008 0.000 2.025 143 K HA -0.012 4.308 4.320 -0.000 0.000 0.207 143 K C 0.772 177.464 176.600 0.153 0.000 1.049 143 K CA 0.636 56.925 56.287 0.004 0.000 0.933 143 K CB 0.174 32.531 32.500 -0.239 0.000 0.714 143 K HN 0.242 nan 8.250 nan 0.000 0.438 144 A N 1.313 124.195 122.820 0.103 0.000 2.340 144 A HA 0.355 4.675 4.320 -0.000 0.000 0.297 144 A C 0.327 178.002 177.584 0.152 0.000 1.195 144 A CA -0.564 51.624 52.037 0.252 0.000 0.769 144 A CB 1.360 20.557 19.000 0.328 0.000 1.163 144 A HN -0.034 nan 8.150 nan 0.000 0.472 145 Q N 0.980 120.856 119.800 0.127 0.000 2.079 145 Q HA -0.047 4.293 4.340 -0.000 0.000 0.200 145 Q C 0.051 176.086 176.000 0.060 0.000 0.974 145 Q CA 1.648 57.496 55.803 0.076 0.000 0.840 145 Q CB 0.103 28.873 28.738 0.053 0.000 0.898 145 Q HN 0.841 nan 8.270 nan 0.000 0.430 146 E N 0.356 120.602 120.200 0.078 0.000 2.156 146 E HA 0.289 4.638 4.350 -0.000 0.000 0.279 146 E C -0.674 175.941 176.600 0.025 0.000 0.965 146 E CA -0.409 56.001 56.400 0.016 0.000 0.789 146 E CB 1.499 31.245 29.700 0.077 0.000 1.098 146 E HN 0.058 nan 8.360 nan 0.000 0.397 147 I N 3.394 123.902 120.570 -0.104 0.000 2.389 147 I HA 0.263 4.433 4.170 -0.000 0.000 0.288 147 I C -0.836 175.182 176.117 -0.165 0.000 0.999 147 I CA -0.777 60.530 61.300 0.012 0.000 1.129 147 I CB 0.447 38.486 38.000 0.064 0.000 1.288 147 I HN 0.495 nan 8.210 nan 0.000 0.444 148 Y N 6.047 126.488 120.300 0.235 0.000 2.328 148 Y HA 0.509 5.059 4.550 -0.000 0.000 0.336 148 Y C 0.335 176.345 175.900 0.184 0.000 0.960 148 Y CA -0.584 57.627 58.100 0.185 0.000 1.134 148 Y CB 1.720 40.285 38.460 0.176 0.000 1.166 148 Y HN 0.339 nan 8.280 nan 0.000 0.464 149 I N 4.592 125.321 120.570 0.266 0.000 2.304 149 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 149 I C -0.448 175.773 176.117 0.174 0.000 1.018 149 I CA -0.855 60.569 61.300 0.208 0.000 1.260 149 I CB 0.765 38.843 38.000 0.130 0.000 1.390 149 I HN 0.242 nan 8.210 nan 0.000 0.475 150 V N 5.987 125.991 119.914 0.150 0.000 2.649 150 V HA 0.322 4.442 4.120 -0.000 0.000 0.292 150 V C 0.291 176.438 176.094 0.087 0.000 1.055 150 V CA -0.241 62.122 62.300 0.105 0.000 1.023 150 V CB 1.050 32.920 31.823 0.078 0.000 0.992 150 V HN 1.042 nan 8.190 nan 0.000 0.480 151 C N 2.206 121.548 119.300 0.071 0.000 3.311 151 C HA 0.883 5.343 4.460 -0.000 0.000 0.325 151 C C -0.297 174.724 174.990 0.051 0.000 1.352 151 C CA -0.611 58.446 59.018 0.064 0.000 1.308 151 C CB 1.262 29.047 27.740 0.074 0.000 1.619 151 C HN 0.718 nan 8.230 nan 0.000 0.469 152 S N -0.682 115.049 115.700 0.051 0.000 2.745 152 S HA 0.726 5.196 4.470 -0.000 0.000 0.306 152 S C 1.157 175.792 174.600 0.058 0.000 1.137 152 S CA 0.201 58.429 58.200 0.046 0.000 0.900 152 S CB 1.457 64.674 63.200 0.029 0.000 1.176 152 S HN 1.506 nan 8.310 nan 0.000 0.520 153 G N 0.594 109.428 108.800 0.058 0.000 2.448 153 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.219 153 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.219 153 G C 0.437 175.364 174.900 0.045 0.000 1.127 153 G CA 0.898 46.032 45.100 0.057 0.000 0.766 153 G HN 0.756 nan 8.290 nan 0.000 0.552 154 E N -0.821 119.403 120.200 0.039 0.000 2.369 154 E HA 0.360 4.710 4.350 -0.000 0.000 0.255 154 E C 1.531 178.157 176.600 0.044 0.000 1.172 154 E CA -0.641 55.779 56.400 0.034 0.000 0.932 154 E CB 0.578 30.293 29.700 0.025 0.000 1.040 154 E HN -0.020 nan 8.360 nan 0.000 0.454 155 M N 1.008 120.630 119.600 0.037 0.000 2.132 155 M HA -0.088 4.392 4.480 -0.000 0.000 0.263 155 M C 1.632 177.978 176.300 0.078 0.000 1.065 155 M CA 1.803 57.134 55.300 0.051 0.000 1.122 155 M CB -0.274 32.340 32.600 0.023 0.000 1.365 155 M HN 0.664 nan 8.290 nan 0.000 0.411 156 M N 0.290 119.920 119.600 0.049 0.000 2.159 156 M HA -0.038 4.441 4.480 -0.000 0.000 0.263 156 M C 2.344 178.714 176.300 0.115 0.000 1.063 156 M CA 1.800 57.142 55.300 0.070 0.000 1.110 156 M CB -2.144 30.470 32.600 0.024 0.000 1.374 156 M HN 0.473 nan 8.290 nan 0.000 0.411 157 A N 0.131 123.002 122.820 0.085 0.000 1.902 157 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 157 A C 2.233 179.872 177.584 0.092 0.000 1.181 157 A CA 1.785 53.871 52.037 0.082 0.000 0.623 157 A CB -0.551 18.488 19.000 0.064 0.000 0.818 157 A HN 0.530 nan 8.150 nan 0.000 0.443 158 M N -2.286 117.371 119.600 0.096 0.000 2.132 158 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 158 M C 2.301 178.656 176.300 0.093 0.000 1.065 158 M CA 1.939 57.289 55.300 0.084 0.000 1.122 158 M CB -0.647 32.001 32.600 0.080 0.000 1.365 158 M HN 0.544 nan 8.290 nan 0.000 0.411 159 Y N 1.430 121.740 120.300 0.016 0.000 2.181 159 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 159 Y C 2.474 178.380 175.900 0.011 0.000 1.146 159 Y CA 1.645 59.752 58.100 0.012 0.000 1.164 159 Y CB -0.327 38.140 38.460 0.011 0.000 0.982 159 Y HN 0.147 nan 8.280 nan 0.000 0.515 160 A N 0.599 123.515 122.820 0.161 0.000 1.898 160 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 160 A C 2.415 179.995 177.584 -0.006 0.000 1.181 160 A CA 1.788 53.871 52.037 0.076 0.000 0.620 160 A CB -1.513 17.557 19.000 0.116 0.000 0.819 160 A HN 0.617 nan 8.150 nan 0.000 0.442 161 A N 0.146 122.976 122.820 0.017 0.000 1.902 161 A HA -0.231 4.088 4.320 -0.000 0.000 0.217 161 A C 1.974 179.531 177.584 -0.044 0.000 1.181 161 A CA 2.145 54.185 52.037 0.006 0.000 0.623 161 A CB -0.783 18.238 19.000 0.034 0.000 0.818 161 A HN 0.623 nan 8.150 nan 0.000 0.443 162 N N -0.142 118.514 118.700 -0.073 0.000 2.188 162 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 162 N C 1.653 177.066 175.510 -0.162 0.000 1.018 162 N CA 1.744 54.728 53.050 -0.110 0.000 0.858 162 N CB -0.365 38.046 38.487 -0.126 0.000 0.989 162 N HN 0.643 nan 8.380 nan 0.000 0.426 163 N N -0.520 118.039 118.700 -0.234 0.000 2.188 163 N HA -0.055 4.685 4.740 -0.000 0.000 0.184 163 N C 1.457 176.878 175.510 -0.148 0.000 1.018 163 N CA 0.837 53.745 53.050 -0.236 0.000 0.858 163 N CB 0.022 38.331 38.487 -0.296 0.000 0.989 163 N HN 0.260 nan 8.380 nan 0.000 0.426 164 I N 0.734 121.220 120.570 -0.139 0.000 2.315 164 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 164 I C 2.172 178.191 176.117 -0.163 0.000 1.117 164 I CA 0.836 62.023 61.300 -0.188 0.000 1.404 164 I CB -0.089 37.796 38.000 -0.192 0.000 1.071 164 I HN 0.108 nan 8.210 nan 0.000 0.419 165 S N 0.695 116.327 115.700 -0.113 0.000 2.368 165 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 165 S C 1.916 176.474 174.600 -0.070 0.000 1.029 165 S CA 0.904 59.054 58.200 -0.082 0.000 0.988 165 S CB -0.345 62.818 63.200 -0.062 0.000 0.838 165 S HN 0.378 nan 8.310 nan 0.000 0.462 166 K N 1.257 121.611 120.400 -0.078 0.000 2.097 166 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 166 K C 2.435 179.010 176.600 -0.042 0.000 1.049 166 K CA 1.182 57.431 56.287 -0.063 0.000 0.933 166 K CB -0.648 31.805 32.500 -0.078 0.000 0.717 166 K HN 0.482 nan 8.250 nan 0.000 0.442 167 G N 1.544 110.316 108.800 -0.047 0.000 2.418 167 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 167 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 167 G C 1.484 176.407 174.900 0.039 0.000 1.158 167 G CA 0.587 45.688 45.100 0.001 0.000 0.771 167 G HN 0.152 nan 8.290 nan 0.000 0.545 168 I N 0.697 121.254 120.570 -0.021 0.000 2.394 168 I HA -0.120 4.050 4.170 -0.000 0.000 0.251 168 I C 2.634 178.759 176.117 0.013 0.000 1.136 168 I CA 0.320 61.619 61.300 -0.001 0.000 1.425 168 I CB -0.189 37.784 38.000 -0.045 0.000 1.079 168 I HN 0.022 nan 8.210 nan 0.000 0.425 169 V N 0.926 120.832 119.914 -0.012 0.000 2.358 169 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 169 V C 2.526 178.595 176.094 -0.042 0.000 1.047 169 V CA 1.716 64.001 62.300 -0.025 0.000 1.035 169 V CB -0.673 31.129 31.823 -0.035 0.000 0.658 169 V HN 0.311 nan 8.190 nan 0.000 0.452 170 K N 0.169 120.537 120.400 -0.054 0.000 2.057 170 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 170 K C 1.599 178.023 176.600 -0.293 0.000 1.050 170 K CA 1.669 57.859 56.287 -0.161 0.000 0.935 170 K CB -0.489 31.910 32.500 -0.167 0.000 0.715 170 K HN 0.515 nan 8.250 nan 0.000 0.439 171 Y N 0.015 120.299 120.300 -0.026 0.000 2.495 171 Y HA 0.285 4.834 4.550 -0.000 0.000 0.293 171 Y C 1.489 177.378 175.900 -0.018 0.000 1.186 171 Y CA 0.152 58.240 58.100 -0.020 0.000 1.266 171 Y CB -0.218 38.230 38.460 -0.020 0.000 1.101 171 Y HN 0.125 nan 8.280 nan 0.000 0.517 172 A N 0.158 122.993 122.820 0.025 0.000 1.898 172 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 172 A C 1.955 179.544 177.584 0.008 0.000 1.181 172 A CA 1.990 54.036 52.037 0.016 0.000 0.620 172 A CB -0.536 18.458 19.000 -0.010 0.000 0.819 172 A HN 0.561 nan 8.150 nan 0.000 0.442 173 N N -0.271 118.419 118.700 -0.018 0.000 2.106 173 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 173 N C 1.969 177.483 175.510 0.006 0.000 1.029 173 N CA 1.416 54.458 53.050 -0.014 0.000 0.848 173 N CB -0.118 38.347 38.487 -0.038 0.000 1.007 173 N HN 0.387 nan 8.380 nan 0.000 0.423 174 S N -0.444 115.270 115.700 0.024 0.000 2.355 174 S HA 0.022 4.492 4.470 -0.000 0.000 0.222 174 S C 1.138 175.769 174.600 0.052 0.000 1.031 174 S CA 0.935 59.164 58.200 0.048 0.000 0.993 174 S CB -0.305 62.951 63.200 0.093 0.000 0.859 174 S HN 0.453 nan 8.310 nan 0.000 0.453 175 G N 0.254 109.096 108.800 0.070 0.000 2.613 175 G HA2 0.441 4.401 3.960 -0.000 0.000 0.303 175 G HA3 0.441 4.401 3.960 -0.000 0.000 0.303 175 G C 0.381 175.305 174.900 0.040 0.000 1.312 175 G CA 0.100 45.233 45.100 0.056 0.000 1.036 175 G HN 0.333 nan 8.290 nan 0.000 0.513 176 S N -1.353 114.368 115.700 0.034 0.000 2.568 176 S HA 0.204 4.674 4.470 -0.000 0.000 0.232 176 S C 0.451 175.067 174.600 0.027 0.000 0.975 176 S CA -0.328 57.888 58.200 0.026 0.000 0.949 176 S CB 0.073 63.287 63.200 0.022 0.000 0.829 176 S HN 0.353 nan 8.310 nan 0.000 0.479 177 V N 3.485 123.420 119.914 0.035 0.000 2.599 177 V HA 0.348 4.468 4.120 -0.000 0.000 0.300 177 V C 0.309 176.413 176.094 0.016 0.000 1.034 177 V CA 0.189 62.508 62.300 0.032 0.000 1.115 177 V CB -0.112 31.734 31.823 0.039 0.000 0.934 177 V HN 0.446 nan 8.190 nan 0.000 0.485 178 R N 3.116 123.617 120.500 0.002 0.000 2.774 178 R HA 0.516 4.856 4.340 -0.000 0.000 0.272 178 R C -1.208 175.058 176.300 -0.057 0.000 1.000 178 R CA -1.144 54.944 56.100 -0.020 0.000 0.906 178 R CB 1.902 32.193 30.300 -0.015 0.000 1.227 178 R HN 0.542 nan 8.270 nan 0.000 0.468 179 L N 1.771 122.954 121.223 -0.067 0.000 2.268 179 L HA 0.406 4.746 4.340 -0.000 0.000 0.289 179 L C 1.040 177.824 176.870 -0.145 0.000 1.064 179 L CA 0.435 55.211 54.840 -0.107 0.000 0.824 179 L CB 0.932 42.954 42.059 -0.062 0.000 1.202 179 L HN 0.856 nan 8.230 nan 0.000 0.433 180 G N 3.414 112.020 108.800 -0.322 0.000 2.402 180 G HA2 0.362 4.322 3.960 -0.000 0.000 0.216 180 G HA3 0.362 4.322 3.960 -0.000 0.000 0.216 180 G C 0.550 175.405 174.900 -0.074 0.000 1.162 180 G CA 0.668 45.600 45.100 -0.280 0.000 0.777 180 G HN 1.069 nan 8.290 nan 0.000 0.539 181 G N -1.758 107.011 108.800 -0.051 0.000 2.441 181 G HA2 0.454 4.414 3.960 -0.000 0.000 0.294 181 G HA3 0.454 4.414 3.960 -0.000 0.000 0.294 181 G C -2.193 172.836 174.900 0.216 0.000 1.393 181 G CA -0.931 44.261 45.100 0.153 0.000 0.796 181 G HN 0.257 nan 8.290 nan 0.000 0.494 182 L N 0.665 122.002 121.223 0.191 0.000 2.319 182 L HA 0.553 4.893 4.340 -0.000 0.000 0.281 182 L C 0.040 177.018 176.870 0.182 0.000 1.005 182 L CA -0.391 54.555 54.840 0.176 0.000 0.828 182 L CB 1.691 43.821 42.059 0.118 0.000 1.227 182 L HN 0.422 nan 8.230 nan 0.000 0.415 183 I N 2.586 123.268 120.570 0.186 0.000 2.352 183 I HA 0.142 4.312 4.170 -0.000 0.000 0.290 183 I C 0.196 176.371 176.117 0.097 0.000 1.036 183 I CA -0.167 61.218 61.300 0.141 0.000 1.336 183 I CB 1.004 39.074 38.000 0.115 0.000 1.407 183 I HN 0.586 nan 8.210 nan 0.000 0.497 184 C N 7.440 126.786 119.300 0.078 0.000 2.527 184 C HA 0.293 4.753 4.460 -0.000 0.000 0.396 184 C C 0.213 175.141 174.990 -0.103 0.000 1.289 184 C CA -0.243 58.791 59.018 0.025 0.000 2.047 184 C CB -0.010 27.801 27.740 0.118 0.000 2.568 184 C HN 0.757 nan 8.230 nan 0.000 0.573 185 N N 2.709 121.345 118.700 -0.107 0.000 2.354 185 N HA 0.244 4.984 4.740 -0.000 0.000 0.287 185 N C -0.981 174.409 175.510 -0.201 0.000 1.016 185 N CA 0.027 52.990 53.050 -0.144 0.000 0.871 185 N CB 2.088 40.544 38.487 -0.051 0.000 1.299 185 N HN 0.737 nan 8.380 nan 0.000 0.482 186 S N 2.071 117.580 115.700 -0.319 0.000 2.528 186 S HA 0.234 4.704 4.470 -0.000 0.000 0.277 186 S C 0.991 175.531 174.600 -0.099 0.000 1.297 186 S CA -0.117 57.923 58.200 -0.265 0.000 1.052 186 S CB 0.369 63.348 63.200 -0.368 0.000 0.917 186 S HN 0.508 nan 8.310 nan 0.000 0.492 187 R N 2.855 123.338 120.500 -0.028 0.000 2.468 187 R HA 0.193 4.533 4.340 -0.000 0.000 0.280 187 R C 0.011 176.319 176.300 0.013 0.000 0.963 187 R CA -0.128 55.971 56.100 -0.002 0.000 1.083 187 R CB -0.165 30.143 30.300 0.014 0.000 1.200 187 R HN 0.769 nan 8.270 nan 0.000 0.541 188 N N 1.131 119.845 118.700 0.023 0.000 2.741 188 N HA -0.130 4.610 4.740 -0.000 0.000 0.250 188 N C -0.679 174.859 175.510 0.046 0.000 1.115 188 N CA 1.348 54.419 53.050 0.036 0.000 0.724 188 N CB -1.083 37.414 38.487 0.017 0.000 1.090 188 N HN 0.170 nan 8.380 nan 0.000 0.558 189 T N -0.077 114.516 114.554 0.064 0.000 2.899 189 T HA 0.059 4.409 4.350 -0.000 0.000 0.295 189 T C 1.393 176.127 174.700 0.056 0.000 1.033 189 T CA -0.236 61.898 62.100 0.056 0.000 1.084 189 T CB 1.560 70.466 68.868 0.065 0.000 0.979 189 T HN 0.091 nan 8.240 nan 0.000 0.532 190 D N 1.053 121.473 120.400 0.033 0.000 2.117 190 D HA -0.067 4.573 4.640 -0.000 0.000 0.198 190 D C 0.784 177.088 176.300 0.007 0.000 0.982 190 D CA 1.169 55.180 54.000 0.018 0.000 0.828 190 D CB 0.292 41.097 40.800 0.010 0.000 0.967 190 D HN 0.386 nan 8.370 nan 0.000 0.464 191 R N 0.105 120.610 120.500 0.009 0.000 2.782 191 R HA 0.222 4.562 4.340 -0.000 0.000 0.293 191 R C 0.367 176.668 176.300 0.003 0.000 1.333 191 R CA -0.123 55.968 56.100 -0.015 0.000 1.479 191 R CB 0.682 30.970 30.300 -0.020 0.000 1.306 191 R HN 0.085 nan 8.270 nan 0.000 0.654 192 E N 1.322 121.549 120.200 0.044 0.000 2.072 192 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 192 E C 0.966 177.630 176.600 0.107 0.000 0.985 192 E CA 2.029 58.507 56.400 0.129 0.000 0.801 192 E CB 0.386 30.260 29.700 0.291 0.000 0.750 192 E HN 0.435 nan 8.360 nan 0.000 0.452 193 D N 0.367 120.709 120.400 -0.096 0.000 2.117 193 D HA -0.197 4.443 4.640 -0.000 0.000 0.198 193 D C 1.531 177.768 176.300 -0.105 0.000 0.982 193 D CA 1.157 55.018 54.000 -0.233 0.000 0.828 193 D CB -0.633 39.736 40.800 -0.719 0.000 0.967 193 D HN 0.314 nan 8.370 nan 0.000 0.464 194 E N -0.171 119.966 120.200 -0.105 0.000 2.072 194 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 194 E C 2.131 178.721 176.600 -0.017 0.000 0.985 194 E CA 0.380 56.745 56.400 -0.059 0.000 0.801 194 E CB -0.181 29.482 29.700 -0.061 0.000 0.750 194 E HN 0.169 nan 8.360 nan 0.000 0.452 195 L N 1.508 122.731 121.223 -0.000 0.000 2.046 195 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 195 L C 2.048 178.937 176.870 0.032 0.000 1.077 195 L CA 1.539 56.391 54.840 0.020 0.000 0.747 195 L CB -0.320 41.758 42.059 0.033 0.000 0.896 195 L HN 0.072 nan 8.230 nan 0.000 0.432 196 I N -0.432 120.167 120.570 0.047 0.000 2.252 196 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 196 I C 2.652 178.797 176.117 0.046 0.000 1.102 196 I CA 1.386 62.723 61.300 0.061 0.000 1.385 196 I CB -1.150 36.909 38.000 0.099 0.000 1.064 196 I HN 0.275 nan 8.210 nan 0.000 0.414 197 I N 1.215 121.802 120.570 0.029 0.000 2.226 197 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 197 I C 2.769 178.897 176.117 0.018 0.000 1.100 197 I CA 1.391 62.703 61.300 0.021 0.000 1.374 197 I CB -0.435 37.565 38.000 -0.000 0.000 1.057 197 I HN 0.125 nan 8.210 nan 0.000 0.413 198 A N 0.735 123.563 122.820 0.012 0.000 1.902 198 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 198 A C 2.397 179.991 177.584 0.017 0.000 1.181 198 A CA 1.430 53.474 52.037 0.011 0.000 0.623 198 A CB -0.801 18.204 19.000 0.008 0.000 0.818 198 A HN 0.492 nan 8.150 nan 0.000 0.443 199 L N -0.875 120.361 121.223 0.023 0.000 2.056 199 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 199 L C 2.703 179.588 176.870 0.025 0.000 1.078 199 L CA 1.657 56.512 54.840 0.025 0.000 0.749 199 L CB -0.503 41.576 42.059 0.034 0.000 0.901 199 L HN 0.390 nan 8.230 nan 0.000 0.433 200 A N -0.039 122.800 122.820 0.032 0.000 1.898 200 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 200 A C 2.001 179.601 177.584 0.027 0.000 1.181 200 A CA 1.937 53.996 52.037 0.036 0.000 0.620 200 A CB -0.902 18.128 19.000 0.049 0.000 0.819 200 A HN 0.637 nan 8.150 nan 0.000 0.442 201 N N -0.890 117.824 118.700 0.023 0.000 2.120 201 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 201 N C 1.900 177.418 175.510 0.013 0.000 1.024 201 N CA 1.228 54.289 53.050 0.018 0.000 0.852 201 N CB -0.107 38.389 38.487 0.014 0.000 1.003 201 N HN 0.450 nan 8.380 nan 0.000 0.424 202 K N 0.949 121.356 120.400 0.012 0.000 2.057 202 K HA -0.015 4.305 4.320 -0.000 0.000 0.206 202 K C 1.977 178.581 176.600 0.006 0.000 1.050 202 K CA 0.638 56.930 56.287 0.008 0.000 0.935 202 K CB 0.021 32.526 32.500 0.009 0.000 0.715 202 K HN 0.168 nan 8.250 nan 0.000 0.439 203 L N -0.688 120.540 121.223 0.008 0.000 2.201 203 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 203 L C 1.338 178.210 176.870 0.003 0.000 1.105 203 L CA 1.256 56.098 54.840 0.004 0.000 0.775 203 L CB -0.208 41.855 42.059 0.007 0.000 0.913 203 L HN 0.617 nan 8.230 nan 0.000 0.440 204 G N -0.428 108.378 108.800 0.009 0.000 2.179 204 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 204 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 204 G C 0.320 175.228 174.900 0.014 0.000 0.990 204 G CA 0.269 45.374 45.100 0.009 0.000 0.646 204 G HN 0.328 nan 8.290 nan 0.000 0.517 205 T N 0.021 114.587 114.554 0.020 0.000 2.903 205 T HA 0.596 4.945 4.350 -0.000 0.000 0.299 205 T C 0.257 174.984 174.700 0.045 0.000 1.093 205 T CA 0.404 62.521 62.100 0.029 0.000 1.002 205 T CB 1.324 70.205 68.868 0.021 0.000 1.127 205 T HN 0.721 nan 8.240 nan 0.000 0.488 206 Q N 2.907 122.742 119.800 0.058 0.000 2.392 206 Q HA 0.399 4.739 4.340 -0.000 0.000 0.262 206 Q C 0.038 176.098 176.000 0.100 0.000 1.003 206 Q CA -0.433 55.414 55.803 0.074 0.000 0.888 206 Q CB 0.717 29.504 28.738 0.082 0.000 1.260 206 Q HN 0.699 nan 8.270 nan 0.000 0.435 207 M N 4.610 124.269 119.600 0.097 0.000 2.084 207 M HA 0.174 4.654 4.480 -0.000 0.000 0.351 207 M C -0.016 176.370 176.300 0.143 0.000 1.240 207 M CA -0.253 55.120 55.300 0.121 0.000 1.083 207 M CB 0.679 33.342 32.600 0.105 0.000 1.593 207 M HN 1.046 nan 8.290 nan 0.000 0.463 208 I N 3.590 124.269 120.570 0.181 0.000 2.252 208 I HA -0.121 4.048 4.170 -0.000 0.000 0.245 208 I C -0.006 176.253 176.117 0.237 0.000 1.102 208 I CA 1.320 62.735 61.300 0.193 0.000 1.385 208 I CB 0.183 38.312 38.000 0.216 0.000 1.064 208 I HN 0.807 nan 8.210 nan 0.000 0.414 209 H N -1.585 117.538 119.070 0.088 0.000 3.016 209 H HA 0.359 4.915 4.556 -0.000 0.000 0.362 209 H C -1.699 173.706 175.328 0.129 0.000 1.233 209 H CA -0.872 55.225 56.048 0.082 0.000 1.124 209 H CB 1.578 31.354 29.762 0.023 0.000 1.850 209 H HN -0.024 nan 8.280 nan 0.000 0.549 210 F N 4.046 123.613 119.950 -0.639 0.000 2.449 210 F HA 0.570 5.096 4.527 -0.000 0.000 0.342 210 F C -1.361 174.149 175.800 -0.484 0.000 1.127 210 F CA -0.660 57.106 58.000 -0.391 0.000 0.975 210 F CB 0.932 39.758 39.000 -0.290 0.000 1.146 210 F HN 0.272 nan 8.300 nan 0.000 0.444 211 V N 7.623 127.098 119.914 -0.732 0.000 2.409 211 V HA 0.419 4.539 4.120 -0.000 0.000 0.291 211 V C -2.292 173.435 176.094 -0.612 0.000 1.020 211 V CA -2.062 59.925 62.300 -0.522 0.000 0.848 211 V CB 1.325 32.956 31.823 -0.319 0.000 0.990 211 V HN 0.623 nan 8.190 nan 0.000 0.430 212 P HA 0.255 nan 4.420 nan 0.000 0.271 212 P C -0.423 176.761 177.300 -0.194 0.000 1.218 212 P CA -0.436 62.509 63.100 -0.259 0.000 0.780 212 P CB 0.540 32.169 31.700 -0.119 0.000 0.901 213 R N 2.813 123.234 120.500 -0.132 0.000 2.267 213 R HA 0.331 4.671 4.340 -0.000 0.000 0.319 213 R C -0.199 176.069 176.300 -0.053 0.000 1.067 213 R CA 0.334 56.385 56.100 -0.082 0.000 0.936 213 R CB 0.149 30.417 30.300 -0.053 0.000 1.006 213 R HN 0.551 nan 8.270 nan 0.000 0.452 214 D N 1.022 121.399 120.400 -0.039 0.000 2.661 214 D HA 0.162 4.802 4.640 -0.000 0.000 0.228 214 D C 0.050 176.346 176.300 -0.007 0.000 1.183 214 D CA -0.493 53.495 54.000 -0.020 0.000 0.844 214 D CB 1.471 42.258 40.800 -0.021 0.000 1.555 214 D HN 0.412 nan 8.370 nan 0.000 0.453 215 N N 0.552 119.251 118.700 -0.000 0.000 2.461 215 N HA -0.048 4.692 4.740 -0.000 0.000 0.188 215 N C 1.638 177.150 175.510 0.004 0.000 1.134 215 N CA -0.006 53.043 53.050 -0.001 0.000 0.878 215 N CB 1.101 39.589 38.487 0.000 0.000 0.972 215 N HN 0.107 nan 8.380 nan 0.000 0.456 216 V N 0.783 120.710 119.914 0.022 0.000 2.427 216 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 216 V C 1.968 178.075 176.094 0.022 0.000 1.051 216 V CA 1.408 63.736 62.300 0.048 0.000 1.048 216 V CB -0.135 31.733 31.823 0.074 0.000 0.666 216 V HN 0.038 nan 8.190 nan 0.000 0.456 217 V N -0.080 119.851 119.914 0.028 0.000 2.358 217 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 217 V C 2.463 178.541 176.094 -0.027 0.000 1.047 217 V CA 2.528 64.846 62.300 0.030 0.000 1.035 217 V CB -0.804 31.058 31.823 0.065 0.000 0.658 217 V HN 0.632 nan 8.190 nan 0.000 0.452 218 Q N -0.345 119.436 119.800 -0.031 0.000 2.079 218 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 218 Q C 2.548 178.497 176.000 -0.084 0.000 0.974 218 Q CA 1.500 57.275 55.803 -0.048 0.000 0.840 218 Q CB -0.002 28.717 28.738 -0.031 0.000 0.898 218 Q HN 0.537 nan 8.270 nan 0.000 0.430 219 R N -0.433 120.007 120.500 -0.100 0.000 2.075 219 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 219 R C 2.282 178.391 176.300 -0.317 0.000 1.126 219 R CA 1.065 57.071 56.100 -0.157 0.000 0.963 219 R CB -0.327 29.907 30.300 -0.111 0.000 0.858 219 R HN 0.238 nan 8.270 nan 0.000 0.435 220 A N 1.396 123.987 122.820 -0.380 0.000 1.902 220 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 220 A C 1.926 179.343 177.584 -0.279 0.000 1.181 220 A CA 1.391 53.124 52.037 -0.507 0.000 0.623 220 A CB -0.359 18.479 19.000 -0.270 0.000 0.818 220 A HN 0.309 nan 8.150 nan 0.000 0.443 221 E N -0.707 119.392 120.200 -0.169 0.000 2.077 221 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 221 E C 1.944 178.486 176.600 -0.097 0.000 0.989 221 E CA 1.118 57.454 56.400 -0.107 0.000 0.800 221 E CB -0.252 29.403 29.700 -0.075 0.000 0.746 221 E HN 0.714 nan 8.360 nan 0.000 0.452 222 I N 1.135 121.640 120.570 -0.109 0.000 2.226 222 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 222 I C 2.082 178.145 176.117 -0.091 0.000 1.100 222 I CA 1.110 62.359 61.300 -0.084 0.000 1.374 222 I CB 0.054 38.006 38.000 -0.080 0.000 1.057 222 I HN 0.011 nan 8.210 nan 0.000 0.413 223 R N 0.903 121.319 120.500 -0.140 0.000 2.357 223 R HA -0.039 4.301 4.340 -0.000 0.000 0.202 223 R C 0.292 176.543 176.300 -0.082 0.000 1.047 223 R CA 0.240 56.263 56.100 -0.129 0.000 1.034 223 R CB -0.258 29.913 30.300 -0.215 0.000 0.875 223 R HN 0.403 nan 8.270 nan 0.000 0.473 224 R N 0.467 120.931 120.500 -0.060 0.000 3.525 224 R HA -0.163 4.176 4.340 -0.000 0.000 0.276 224 R C 0.023 176.377 176.300 0.090 0.000 1.116 224 R CA 1.235 57.335 56.100 0.001 0.000 0.745 224 R CB -1.837 28.476 30.300 0.022 0.000 1.185 224 R HN 0.378 nan 8.270 nan 0.000 0.454 225 M N -2.826 116.794 119.600 0.033 0.000 2.631 225 M HA 0.489 4.969 4.480 -0.000 0.000 0.288 225 M C 0.161 176.443 176.300 -0.030 0.000 1.260 225 M CA -0.943 54.412 55.300 0.093 0.000 0.842 225 M CB 2.039 34.755 32.600 0.192 0.000 1.743 225 M HN 0.020 nan 8.290 nan 0.000 0.461 226 T N -0.682 113.833 114.554 -0.065 0.000 2.899 226 T HA 0.334 4.683 4.350 -0.000 0.000 0.295 226 T C 1.100 175.797 174.700 -0.006 0.000 1.033 226 T CA -0.833 61.222 62.100 -0.074 0.000 1.084 226 T CB 1.219 70.029 68.868 -0.095 0.000 0.979 226 T HN 0.499 nan 8.240 nan 0.000 0.532 227 V N 1.650 121.572 119.914 0.013 0.000 2.427 227 V HA -0.114 4.006 4.120 -0.000 0.000 0.248 227 V C 2.517 178.682 176.094 0.119 0.000 1.051 227 V CA 1.181 63.544 62.300 0.106 0.000 1.048 227 V CB -0.789 31.132 31.823 0.164 0.000 0.666 227 V HN 0.791 nan 8.190 nan 0.000 0.456 228 I N -0.039 120.574 120.570 0.073 0.000 2.252 228 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 228 I C 2.509 178.657 176.117 0.052 0.000 1.102 228 I CA 1.638 62.985 61.300 0.079 0.000 1.385 228 I CB -0.938 37.104 38.000 0.070 0.000 1.064 228 I HN 0.468 nan 8.210 nan 0.000 0.414 229 E N 0.118 120.301 120.200 -0.029 0.000 2.028 229 E HA -0.270 4.080 4.350 -0.000 0.000 0.191 229 E C 2.355 178.943 176.600 -0.020 0.000 0.988 229 E CA 1.237 57.546 56.400 -0.151 0.000 0.799 229 E CB -0.204 29.243 29.700 -0.423 0.000 0.755 229 E HN 0.453 nan 8.360 nan 0.000 0.447 230 Y N 0.490 120.739 120.300 -0.086 0.000 2.200 230 Y HA -0.113 4.437 4.550 -0.000 0.000 0.290 230 Y C 0.736 176.620 175.900 -0.027 0.000 1.137 230 Y CA 1.398 59.468 58.100 -0.051 0.000 1.163 230 Y CB 0.564 39.002 38.460 -0.038 0.000 0.988 230 Y HN -0.135 nan 8.280 nan 0.000 0.518 231 D N 0.091 120.548 120.400 0.095 0.000 2.443 231 D HA 0.187 4.827 4.640 -0.000 0.000 0.281 231 D C -2.087 174.234 176.300 0.034 0.000 1.210 231 D CA -1.797 52.204 54.000 0.001 0.000 0.875 231 D CB 1.031 41.899 40.800 0.114 0.000 1.125 231 D HN 0.160 nan 8.370 nan 0.000 0.503 232 P HA -0.105 nan 4.420 nan 0.000 0.221 232 P C 1.265 178.577 177.300 0.020 0.000 1.150 232 P CA 0.365 63.482 63.100 0.028 0.000 0.800 232 P CB 0.673 32.386 31.700 0.022 0.000 0.787 233 K N 0.051 120.452 120.400 0.001 0.000 2.432 233 K HA 0.101 4.421 4.320 -0.000 0.000 0.196 233 K C 0.940 177.543 176.600 0.006 0.000 1.038 233 K CA 0.040 56.326 56.287 -0.002 0.000 0.986 233 K CB -0.136 32.353 32.500 -0.017 0.000 0.782 233 K HN 0.049 nan 8.250 nan 0.000 0.485 234 A N 0.940 123.770 122.820 0.016 0.000 2.287 234 A HA 0.139 4.459 4.320 -0.000 0.000 0.273 234 A C 1.060 178.658 177.584 0.022 0.000 1.091 234 A CA -0.256 51.795 52.037 0.023 0.000 0.817 234 A CB 0.636 19.660 19.000 0.039 0.000 1.069 234 A HN 0.156 nan 8.150 nan 0.000 0.492 235 K N -0.767 119.641 120.400 0.014 0.000 2.097 235 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 235 K C 2.010 178.603 176.600 -0.013 0.000 1.050 235 K CA 1.789 58.078 56.287 0.004 0.000 0.938 235 K CB -0.038 32.463 32.500 0.001 0.000 0.718 235 K HN 0.721 nan 8.250 nan 0.000 0.442 236 Q N 0.388 120.181 119.800 -0.013 0.000 2.119 236 Q HA -0.028 4.311 4.340 -0.000 0.000 0.201 236 Q C 1.681 177.664 176.000 -0.029 0.000 0.972 236 Q CA 1.845 57.612 55.803 -0.060 0.000 0.847 236 Q CB -0.298 28.429 28.738 -0.019 0.000 0.903 236 Q HN 0.348 nan 8.270 nan 0.000 0.433 237 A N 0.479 123.337 122.820 0.064 0.000 1.933 237 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 237 A C 1.847 179.478 177.584 0.079 0.000 1.175 237 A CA 1.789 53.899 52.037 0.121 0.000 0.628 237 A CB -0.672 18.383 19.000 0.092 0.000 0.814 237 A HN 0.455 nan 8.150 nan 0.000 0.444 238 D N -0.505 119.913 120.400 0.031 0.000 2.144 238 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 238 D C 1.817 178.114 176.300 -0.005 0.000 0.978 238 D CA 0.980 54.989 54.000 0.015 0.000 0.833 238 D CB -0.139 40.669 40.800 0.012 0.000 0.961 238 D HN 0.444 nan 8.370 nan 0.000 0.470 239 E N 0.268 120.445 120.200 -0.037 0.000 2.072 239 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 239 E C 2.093 178.619 176.600 -0.122 0.000 0.985 239 E CA 0.682 57.058 56.400 -0.039 0.000 0.801 239 E CB -0.339 29.287 29.700 -0.124 0.000 0.750 239 E HN 0.441 nan 8.360 nan 0.000 0.452 240 Y N 0.973 121.249 120.300 -0.041 0.000 2.352 240 Y HA -0.059 4.491 4.550 -0.000 0.000 0.292 240 Y C 2.441 178.255 175.900 -0.143 0.000 1.136 240 Y CA 0.721 58.761 58.100 -0.100 0.000 1.227 240 Y CB -0.209 38.206 38.460 -0.075 0.000 0.991 240 Y HN -0.031 nan 8.280 nan 0.000 0.545 241 R N -0.523 119.991 120.500 0.023 0.000 2.075 241 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 241 R C 2.484 178.725 176.300 -0.098 0.000 1.126 241 R CA 1.075 57.157 56.100 -0.030 0.000 0.963 241 R CB -0.531 29.762 30.300 -0.011 0.000 0.858 241 R HN 0.300 nan 8.270 nan 0.000 0.435 242 A N 1.439 124.172 122.820 -0.146 0.000 1.902 242 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 242 A C 2.084 179.470 177.584 -0.330 0.000 1.181 242 A CA 1.206 53.116 52.037 -0.212 0.000 0.623 242 A CB -0.512 18.357 19.000 -0.218 0.000 0.818 242 A HN 0.277 nan 8.150 nan 0.000 0.443 243 L N -0.180 120.759 121.223 -0.473 0.000 2.046 243 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 243 L C 2.514 179.242 176.870 -0.237 0.000 1.077 243 L CA 2.430 57.030 54.840 -0.400 0.000 0.747 243 L CB -0.957 40.946 42.059 -0.259 0.000 0.896 243 L HN 0.309 nan 8.230 nan 0.000 0.432 244 A N -0.206 122.495 122.820 -0.197 0.000 1.898 244 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 244 A C 2.400 179.892 177.584 -0.154 0.000 1.181 244 A CA 1.610 53.531 52.037 -0.194 0.000 0.620 244 A CB -0.513 18.385 19.000 -0.169 0.000 0.819 244 A HN 0.537 nan 8.150 nan 0.000 0.442 245 R N -0.393 120.036 120.500 -0.119 0.000 2.081 245 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 245 R C 2.279 178.550 176.300 -0.049 0.000 1.131 245 R CA 1.666 57.723 56.100 -0.071 0.000 0.960 245 R CB -0.284 29.982 30.300 -0.056 0.000 0.856 245 R HN 0.466 nan 8.270 nan 0.000 0.436 246 K N 0.306 120.665 120.400 -0.068 0.000 2.057 246 K HA -0.094 4.225 4.320 -0.000 0.000 0.207 246 K C 2.058 178.668 176.600 0.017 0.000 1.049 246 K CA 1.095 57.370 56.287 -0.020 0.000 0.931 246 K CB -0.036 32.447 32.500 -0.028 0.000 0.714 246 K HN -0.023 nan 8.250 nan 0.000 0.440 247 V N 0.471 120.365 119.914 -0.034 0.000 2.343 247 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 247 V C 2.117 178.275 176.094 0.106 0.000 1.051 247 V CA 1.482 63.786 62.300 0.007 0.000 1.036 247 V CB -0.051 31.676 31.823 -0.161 0.000 0.654 247 V HN 0.122 nan 8.190 nan 0.000 0.451 248 V N -0.275 119.663 119.914 0.041 0.000 2.358 248 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 248 V C 2.343 178.517 176.094 0.133 0.000 1.047 248 V CA 2.215 64.595 62.300 0.133 0.000 1.035 248 V CB -0.574 31.293 31.823 0.074 0.000 0.658 248 V HN 0.562 nan 8.190 nan 0.000 0.452 249 D N 0.364 120.813 120.400 0.081 0.000 2.117 249 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 249 D C 1.119 177.474 176.300 0.092 0.000 0.982 249 D CA 0.552 54.598 54.000 0.077 0.000 0.828 249 D CB -0.372 40.458 40.800 0.050 0.000 0.967 249 D HN 0.563 nan 8.370 nan 0.000 0.464 250 N N 0.964 119.731 118.700 0.113 0.000 2.411 250 N HA -0.096 4.644 4.740 -0.000 0.000 0.265 250 N C 0.431 176.015 175.510 0.124 0.000 1.266 250 N CA 0.271 53.397 53.050 0.125 0.000 0.889 250 N CB 0.678 39.267 38.487 0.171 0.000 1.069 250 N HN -0.265 nan 8.380 nan 0.000 0.476 251 K N 2.606 123.061 120.400 0.091 0.000 2.358 251 K HA 0.147 4.467 4.320 -0.000 0.000 0.197 251 K C -0.382 176.255 176.600 0.061 0.000 1.025 251 K CA -0.237 56.094 56.287 0.074 0.000 1.104 251 K CB -0.155 32.379 32.500 0.057 0.000 0.855 251 K HN 0.561 nan 8.250 nan 0.000 0.531 252 L N 1.943 123.206 121.223 0.066 0.000 2.260 252 L HA 0.342 4.682 4.340 -0.000 0.000 0.289 252 L C -1.012 175.879 176.870 0.036 0.000 1.057 252 L CA -0.153 54.716 54.840 0.048 0.000 0.811 252 L CB 0.325 42.413 42.059 0.049 0.000 1.184 252 L HN -0.092 nan 8.230 nan 0.000 0.429 253 L N 6.801 128.035 121.223 0.019 0.000 2.381 253 L HA 0.756 5.096 4.340 -0.000 0.000 0.274 253 L C -0.768 176.101 176.870 -0.002 0.000 0.988 253 L CA -0.961 53.876 54.840 -0.004 0.000 0.824 253 L CB 1.899 43.956 42.059 -0.004 0.000 1.263 253 L HN 0.485 nan 8.230 nan 0.000 0.410 254 V N 0.487 120.395 119.914 -0.009 0.000 3.007 254 V HA 0.581 4.700 4.120 -0.000 0.000 0.311 254 V C -0.299 175.788 176.094 -0.011 0.000 1.120 254 V CA -0.817 61.480 62.300 -0.005 0.000 0.980 254 V CB 2.371 34.195 31.823 0.001 0.000 1.033 254 V HN 0.564 nan 8.190 nan 0.000 0.429 255 I N 4.897 125.462 120.570 -0.009 0.000 2.396 255 I HA 0.342 4.512 4.170 -0.000 0.000 0.289 255 I C -1.893 174.216 176.117 -0.013 0.000 1.056 255 I CA -1.466 59.826 61.300 -0.012 0.000 1.365 255 I CB 1.456 39.450 38.000 -0.010 0.000 1.407 255 I HN 0.570 nan 8.210 nan 0.000 0.509 256 P HA 0.106 nan 4.420 nan 0.000 0.275 256 P C -1.152 176.137 177.300 -0.019 0.000 1.227 256 P CA -0.313 62.776 63.100 -0.017 0.000 0.781 256 P CB 0.599 32.285 31.700 -0.023 0.000 0.906 257 N N 3.421 122.112 118.700 -0.015 0.000 2.457 257 N HA 0.258 4.998 4.740 -0.000 0.000 0.250 257 N C -2.216 173.282 175.510 -0.020 0.000 0.982 257 N CA -1.591 51.449 53.050 -0.017 0.000 0.941 257 N CB 0.755 39.235 38.487 -0.011 0.000 1.120 257 N HN 0.355 nan 8.380 nan 0.000 0.505 258 P HA 0.069 nan 4.420 nan 0.000 0.271 258 P C -0.384 176.900 177.300 -0.026 0.000 1.216 258 P CA -0.131 62.949 63.100 -0.035 0.000 0.771 258 P CB 0.738 32.409 31.700 -0.048 0.000 0.864 259 I N -0.282 120.274 120.570 -0.023 0.000 2.577 259 I HA 0.433 4.603 4.170 -0.000 0.000 0.300 259 I C 0.833 176.942 176.117 -0.013 0.000 0.990 259 I CA -0.816 60.477 61.300 -0.012 0.000 1.283 259 I CB 0.934 38.932 38.000 -0.003 0.000 1.411 259 I HN 0.257 nan 8.210 nan 0.000 0.515 260 T N 2.108 116.660 114.554 -0.003 0.000 2.926 260 T HA 0.210 4.560 4.350 -0.000 0.000 0.307 260 T C 0.965 175.675 174.700 0.016 0.000 1.059 260 T CA -0.396 61.706 62.100 0.004 0.000 1.122 260 T CB 0.906 69.778 68.868 0.007 0.000 0.972 260 T HN 0.754 nan 8.240 nan 0.000 0.545 261 M N 1.412 121.030 119.600 0.030 0.000 2.260 261 M HA -0.097 4.383 4.480 -0.000 0.000 0.261 261 M C 1.474 177.802 176.300 0.047 0.000 1.066 261 M CA 1.652 56.988 55.300 0.059 0.000 1.082 261 M CB -0.566 32.084 32.600 0.085 0.000 1.388 261 M HN 0.630 nan 8.290 nan 0.000 0.419 262 D N 0.324 120.743 120.400 0.032 0.000 2.117 262 D HA -0.120 4.519 4.640 -0.000 0.000 0.198 262 D C 2.052 178.365 176.300 0.021 0.000 0.982 262 D CA 1.035 55.050 54.000 0.025 0.000 0.828 262 D CB -0.305 40.506 40.800 0.018 0.000 0.967 262 D HN 0.359 nan 8.370 nan 0.000 0.464 263 E N 0.263 120.475 120.200 0.019 0.000 2.150 263 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 263 E C 2.146 178.758 176.600 0.020 0.000 0.985 263 E CA 0.083 56.492 56.400 0.015 0.000 0.814 263 E CB -0.074 29.632 29.700 0.010 0.000 0.752 263 E HN 0.274 nan 8.360 nan 0.000 0.466 264 L N 1.288 122.528 121.223 0.027 0.000 2.141 264 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 264 L C 2.495 179.386 176.870 0.035 0.000 1.094 264 L CA 1.594 56.456 54.840 0.036 0.000 0.763 264 L CB -0.373 41.718 42.059 0.054 0.000 0.908 264 L HN 0.190 nan 8.230 nan 0.000 0.437 265 E N -0.365 119.854 120.200 0.032 0.000 2.072 265 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 265 E C 1.697 178.310 176.600 0.020 0.000 0.985 265 E CA 1.126 57.542 56.400 0.026 0.000 0.801 265 E CB -0.170 29.545 29.700 0.024 0.000 0.750 265 E HN 0.406 nan 8.360 nan 0.000 0.452 266 E N 0.538 120.749 120.200 0.018 0.000 2.077 266 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 266 E C 2.137 178.745 176.600 0.014 0.000 0.989 266 E CA 0.840 57.248 56.400 0.013 0.000 0.800 266 E CB -0.259 29.448 29.700 0.012 0.000 0.746 266 E HN 0.303 nan 8.360 nan 0.000 0.452 267 L N 0.960 122.194 121.223 0.017 0.000 2.275 267 L HA -0.095 4.245 4.340 -0.000 0.000 0.215 267 L C 2.087 178.969 176.870 0.020 0.000 1.119 267 L CA 0.999 55.850 54.840 0.018 0.000 0.790 267 L CB -0.605 41.467 42.059 0.022 0.000 0.919 267 L HN 0.036 nan 8.230 nan 0.000 0.443 268 L N -1.218 120.018 121.223 0.021 0.000 2.046 268 L HA -0.181 4.158 4.340 -0.000 0.000 0.208 268 L C 2.410 179.290 176.870 0.016 0.000 1.077 268 L CA 1.612 56.464 54.840 0.021 0.000 0.747 268 L CB -0.702 41.370 42.059 0.022 0.000 0.896 268 L HN 0.221 nan 8.230 nan 0.000 0.432 269 M N -0.909 118.699 119.600 0.013 0.000 2.132 269 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 269 M C 1.292 177.597 176.300 0.008 0.000 1.065 269 M CA 0.788 56.094 55.300 0.009 0.000 1.122 269 M CB -1.133 31.472 32.600 0.008 0.000 1.365 269 M HN 0.295 nan 8.290 nan 0.000 0.411 270 E N 0.000 120.204 120.200 0.007 0.000 2.725 270 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 270 E CA 0.000 56.402 56.400 0.004 0.000 0.976 270 E CB 0.000 29.701 29.700 0.002 0.000 0.812 270 E HN 0.000 nan 8.360 nan 0.000 0.440