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 1uw5_1_B DATA FIRST_RESID 2 DATA SEQUENCE VLLKEYRVIL PVSVDEYQVG QLYSVAEASK NETGGGEGVE VLVNEPYEKD DATA SEQUENCE GEKGQYTHKI YHLQSKVPTF VRXLAPEGAL NIHEKAWNAY PYCRTVITNE DATA SEQUENCE YXKEDFLIKI ETWHKPDLGT QENVHKLEPE AWKHVEAVYI DIADRSQVLS DATA SEQUENCE KDYKAEEDPA KFKSIKTGRG PLGPNWKQEL VNQKDCPYXC AYKLVTVKFK DATA SEQUENCE WWGLQNKVEN FIHKQERRLF TNFHRQLFCW LDKWVDLTXD DIRRXEEETK DATA SEQUENCE RQLDEXRQKD PVKGXTAD 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.138 176.094 0.073 0.000 1.182 2 V CA 0.000 62.343 62.300 0.072 0.000 1.235 2 V CB 0.000 31.861 31.823 0.064 0.000 1.184 3 L N 4.805 126.103 121.223 0.125 0.000 2.322 3 L HA 0.861 5.201 4.340 -0.000 0.000 0.281 3 L C -1.363 175.624 176.870 0.195 0.000 1.014 3 L CA -0.110 54.805 54.840 0.124 0.000 0.815 3 L CB 1.482 43.625 42.059 0.140 0.000 1.247 3 L HN 0.603 nan 8.230 nan 0.000 0.421 4 L N 5.214 126.472 121.223 0.059 0.000 2.381 4 L HA 0.605 4.945 4.340 -0.000 0.000 0.274 4 L C -0.751 176.072 176.870 -0.078 0.000 0.988 4 L CA -0.157 54.723 54.840 0.067 0.000 0.824 4 L CB 1.827 43.929 42.059 0.072 0.000 1.263 4 L HN 0.562 nan 8.230 nan 0.000 0.410 5 K N 2.183 122.560 120.400 -0.039 0.000 2.427 5 K HA 0.443 4.763 4.320 -0.000 0.000 0.252 5 K C -1.234 175.261 176.600 -0.174 0.000 0.931 5 K CA -0.737 55.396 56.287 -0.257 0.000 0.793 5 K CB 2.504 34.686 32.500 -0.530 0.000 1.211 5 K HN 0.460 nan 8.250 nan 0.000 0.426 6 E N 2.833 122.886 120.200 -0.244 0.000 2.081 6 E HA 0.177 4.527 4.350 -0.000 0.000 0.276 6 E C -1.320 175.115 176.600 -0.276 0.000 0.950 6 E CA -0.612 55.748 56.400 -0.067 0.000 0.776 6 E CB 0.568 30.360 29.700 0.153 0.000 1.094 6 E HN 0.365 nan 8.360 nan 0.000 0.402 7 Y N 3.251 123.637 120.300 0.143 0.000 2.404 7 Y HA 0.272 4.822 4.550 -0.000 0.000 0.344 7 Y C 0.281 176.160 175.900 -0.036 0.000 0.995 7 Y CA -0.564 57.600 58.100 0.106 0.000 1.201 7 Y CB 0.839 39.532 38.460 0.387 0.000 1.151 7 Y HN 0.278 nan 8.280 nan 0.000 0.517 8 R N 2.860 123.286 120.500 -0.123 0.000 2.215 8 R HA 0.451 4.791 4.340 -0.000 0.000 0.337 8 R C -1.299 174.923 176.300 -0.129 0.000 1.010 8 R CA -0.616 55.307 56.100 -0.294 0.000 0.871 8 R CB 0.810 30.709 30.300 -0.668 0.000 1.134 8 R HN 0.401 nan 8.270 nan 0.000 0.477 9 V N 5.689 125.518 119.914 -0.140 0.000 2.318 9 V HA 0.285 4.405 4.120 -0.000 0.000 0.271 9 V C 0.582 176.634 176.094 -0.069 0.000 1.030 9 V CA -0.565 61.660 62.300 -0.124 0.000 0.844 9 V CB 0.738 32.316 31.823 -0.409 0.000 1.015 9 V HN 0.648 nan 8.190 nan 0.000 0.460 10 I N 6.046 126.655 120.570 0.066 0.000 2.428 10 I HA 0.428 4.598 4.170 -0.000 0.000 0.289 10 I C -0.298 175.988 176.117 0.283 0.000 1.019 10 I CA -0.107 61.275 61.300 0.137 0.000 1.351 10 I CB 1.244 39.314 38.000 0.116 0.000 1.412 10 I HN 0.412 nan 8.210 nan 0.000 0.513 11 L N 7.696 129.108 121.223 0.315 0.000 2.422 11 L HA 0.413 4.753 4.340 -0.000 0.000 0.264 11 L C -2.177 174.973 176.870 0.468 0.000 0.984 11 L CA -1.372 53.690 54.840 0.370 0.000 0.819 11 L CB 3.032 45.285 42.059 0.322 0.000 1.330 11 L HN 0.373 nan 8.230 nan 0.000 0.410 12 P HA 0.082 nan 4.420 nan 0.000 0.228 12 P C -0.738 176.831 177.300 0.449 0.000 1.764 12 P CA 0.101 63.505 63.100 0.507 0.000 0.929 12 P CB 0.079 32.032 31.700 0.421 0.000 1.675 13 V N -2.921 117.250 119.914 0.429 0.000 3.114 13 V HA 0.720 4.840 4.120 -0.000 0.000 0.308 13 V C -0.137 176.155 176.094 0.330 0.000 1.168 13 V CA -1.160 61.378 62.300 0.397 0.000 1.015 13 V CB 1.753 33.892 31.823 0.526 0.000 1.050 13 V HN 0.151 nan 8.190 nan 0.000 0.433 14 S N 1.677 117.542 115.700 0.274 0.000 2.592 14 S HA 0.309 4.779 4.470 -0.000 0.000 0.271 14 S C 1.021 175.794 174.600 0.287 0.000 1.326 14 S CA 0.202 58.527 58.200 0.209 0.000 1.024 14 S CB 1.323 64.618 63.200 0.159 0.000 0.921 14 S HN 1.367 nan 8.310 nan 0.000 0.527 15 V N 1.773 121.839 119.914 0.254 0.000 2.636 15 V HA -0.167 3.953 4.120 -0.000 0.000 0.258 15 V C 1.915 178.245 176.094 0.393 0.000 1.092 15 V CA 2.272 64.785 62.300 0.356 0.000 1.110 15 V CB -0.816 31.189 31.823 0.304 0.000 0.685 15 V HN 0.875 nan 8.190 nan 0.000 0.481 16 D N -0.869 119.687 120.400 0.261 0.000 2.277 16 D HA -0.031 4.609 4.640 -0.000 0.000 0.209 16 D C 2.153 178.539 176.300 0.143 0.000 0.970 16 D CA 0.607 54.711 54.000 0.174 0.000 0.874 16 D CB 0.230 41.111 40.800 0.135 0.000 0.982 16 D HN 0.567 nan 8.370 nan 0.000 0.504 17 E N -0.043 120.300 120.200 0.238 0.000 2.072 17 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 17 E C 1.845 178.621 176.600 0.294 0.000 0.985 17 E CA 0.520 57.130 56.400 0.349 0.000 0.801 17 E CB -0.229 29.727 29.700 0.427 0.000 0.750 17 E HN 0.266 nan 8.360 nan 0.000 0.452 18 Y N 2.139 122.529 120.300 0.151 0.000 2.193 18 Y HA -0.330 4.220 4.550 -0.000 0.000 0.285 18 Y C 2.433 178.195 175.900 -0.231 0.000 1.166 18 Y CA 1.951 60.055 58.100 0.006 0.000 1.181 18 Y CB -0.050 38.531 38.460 0.201 0.000 0.976 18 Y HN 0.034 nan 8.280 nan 0.000 0.520 19 Q N -0.762 118.823 119.800 -0.357 0.000 2.112 19 Q HA -0.221 4.118 4.340 -0.000 0.000 0.206 19 Q C 2.216 177.929 176.000 -0.479 0.000 0.987 19 Q CA 2.358 57.646 55.803 -0.857 0.000 0.858 19 Q CB -0.263 27.886 28.738 -0.981 0.000 0.905 19 Q HN 0.462 nan 8.270 nan 0.000 0.420 20 V N -0.580 119.149 119.914 -0.308 0.000 2.302 20 V HA -0.129 3.991 4.120 -0.000 0.000 0.243 20 V C 2.253 178.095 176.094 -0.421 0.000 1.036 20 V CA 1.690 63.877 62.300 -0.190 0.000 1.020 20 V CB -1.016 30.833 31.823 0.043 0.000 0.657 20 V HN 0.587 nan 8.190 nan 0.000 0.453 21 G N -0.046 108.165 108.800 -0.982 0.000 2.553 21 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.218 21 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.218 21 G C 1.483 175.678 174.900 -1.175 0.000 1.195 21 G CA 1.494 45.250 45.100 -2.240 0.000 0.779 21 G HN 0.621 nan 8.290 nan 0.000 0.577 22 Q N 0.051 119.261 119.800 -0.984 0.000 2.112 22 Q HA -0.042 4.298 4.340 -0.000 0.000 0.206 22 Q C 2.431 178.330 176.000 -0.169 0.000 0.987 22 Q CA 1.607 57.103 55.803 -0.511 0.000 0.858 22 Q CB -0.452 27.956 28.738 -0.550 0.000 0.905 22 Q HN 0.472 nan 8.270 nan 0.000 0.420 23 L N -0.429 120.677 121.223 -0.195 0.000 2.201 23 L HA -0.110 4.229 4.340 -0.000 0.000 0.212 23 L C 2.335 179.191 176.870 -0.024 0.000 1.105 23 L CA 1.133 55.930 54.840 -0.072 0.000 0.775 23 L CB -0.326 41.690 42.059 -0.072 0.000 0.913 23 L HN 0.404 nan 8.230 nan 0.000 0.440 24 Y N -0.143 120.047 120.300 -0.183 0.000 2.206 24 Y HA -0.203 4.347 4.550 -0.000 0.000 0.292 24 Y C 2.632 178.478 175.900 -0.090 0.000 1.123 24 Y CA 1.716 59.739 58.100 -0.128 0.000 1.142 24 Y CB -0.030 38.358 38.460 -0.119 0.000 1.006 24 Y HN 0.084 nan 8.280 nan 0.000 0.518 25 S N -0.340 115.431 115.700 0.120 0.000 2.406 25 S HA -0.143 4.327 4.470 -0.000 0.000 0.228 25 S C 2.024 176.778 174.600 0.257 0.000 1.020 25 S CA 1.063 59.375 58.200 0.185 0.000 0.965 25 S CB -0.695 62.453 63.200 -0.087 0.000 0.798 25 S HN 0.325 nan 8.310 nan 0.000 0.488 26 V N 2.410 122.492 119.914 0.280 0.000 2.324 26 V HA -0.271 3.849 4.120 -0.000 0.000 0.250 26 V C 2.794 178.933 176.094 0.075 0.000 1.060 26 V CA 1.874 64.306 62.300 0.221 0.000 1.042 26 V CB -1.321 30.553 31.823 0.085 0.000 0.650 26 V HN 0.590 nan 8.190 nan 0.000 0.450 27 A N -0.673 122.118 122.820 -0.048 0.000 1.855 27 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 27 A C 2.190 179.669 177.584 -0.174 0.000 1.191 27 A CA 1.745 53.703 52.037 -0.131 0.000 0.613 27 A CB -0.536 18.336 19.000 -0.214 0.000 0.829 27 A HN 0.474 nan 8.150 nan 0.000 0.442 28 E N 0.133 120.146 120.200 -0.312 0.000 2.038 28 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 28 E C 2.294 178.868 176.600 -0.044 0.000 1.000 28 E CA 1.559 57.753 56.400 -0.344 0.000 0.803 28 E CB -0.728 28.530 29.700 -0.736 0.000 0.750 28 E HN 0.492 nan 8.360 nan 0.000 0.448 29 A N 0.104 123.015 122.820 0.152 0.000 1.940 29 A HA -0.194 4.125 4.320 -0.000 0.000 0.219 29 A C 2.449 180.093 177.584 0.100 0.000 1.176 29 A CA 2.024 54.186 52.037 0.209 0.000 0.631 29 A CB -0.706 18.485 19.000 0.318 0.000 0.814 29 A HN 0.235 nan 8.150 nan 0.000 0.446 30 S N -0.300 115.439 115.700 0.066 0.000 2.359 30 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 30 S C 1.960 176.572 174.600 0.020 0.000 1.035 30 S CA 1.769 59.997 58.200 0.046 0.000 1.018 30 S CB -0.259 62.962 63.200 0.034 0.000 0.876 30 S HN 0.645 nan 8.310 nan 0.000 0.448 31 K N 1.029 121.421 120.400 -0.014 0.000 2.097 31 K HA -0.008 4.312 4.320 -0.000 0.000 0.206 31 K C 1.553 178.149 176.600 -0.006 0.000 1.049 31 K CA 1.119 57.389 56.287 -0.029 0.000 0.933 31 K CB -0.199 32.257 32.500 -0.073 0.000 0.717 31 K HN 0.171 nan 8.250 nan 0.000 0.442 32 N N 0.791 119.502 118.700 0.018 0.000 2.520 32 N HA -0.097 4.643 4.740 -0.000 0.000 0.185 32 N C 0.934 176.461 175.510 0.028 0.000 1.068 32 N CA 0.883 53.954 53.050 0.036 0.000 0.911 32 N CB 0.225 38.764 38.487 0.087 0.000 0.961 32 N HN 0.212 nan 8.380 nan 0.000 0.446 33 E N -0.808 119.406 120.200 0.024 0.000 2.490 33 E HA 0.130 4.480 4.350 -0.000 0.000 0.209 33 E C -0.041 176.570 176.600 0.018 0.000 0.971 33 E CA 0.212 56.621 56.400 0.015 0.000 0.988 33 E CB 0.415 30.117 29.700 0.004 0.000 1.029 33 E HN 0.068 nan 8.360 nan 0.000 0.496 34 T N 0.933 115.497 114.554 0.017 0.000 2.845 34 T HA 0.601 4.951 4.350 -0.000 0.000 0.288 34 T C 0.258 174.956 174.700 -0.003 0.000 0.980 34 T CA 0.211 62.319 62.100 0.014 0.000 1.071 34 T CB 1.583 70.459 68.868 0.014 0.000 0.941 34 T HN 0.265 nan 8.240 nan 0.000 0.487 35 G N 0.412 109.206 108.800 -0.009 0.000 2.339 35 G HA2 0.423 4.383 3.960 -0.000 0.000 0.381 35 G HA3 0.423 4.383 3.960 -0.000 0.000 0.381 35 G C 0.430 175.319 174.900 -0.018 0.000 1.400 35 G CA -0.023 45.067 45.100 -0.018 0.000 1.002 35 G HN 1.304 nan 8.290 nan 0.000 0.633 36 G N -1.065 107.721 108.800 -0.023 0.000 2.244 36 G HA2 0.298 4.258 3.960 -0.000 0.000 0.274 36 G HA3 0.298 4.258 3.960 -0.000 0.000 0.274 36 G C 2.163 177.044 174.900 -0.031 0.000 1.002 36 G CA 1.539 46.625 45.100 -0.023 0.000 0.740 36 G HN 3.001 nan 8.290 nan 0.000 0.516 37 G N -1.741 107.029 108.800 -0.050 0.000 2.175 37 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 37 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 37 G C 0.119 174.976 174.900 -0.072 0.000 0.982 37 G CA 1.030 46.080 45.100 -0.083 0.000 0.641 37 G HN 1.064 nan 8.290 nan 0.000 0.527 38 E N -0.514 119.678 120.200 -0.013 0.000 2.243 38 E HA 0.668 5.018 4.350 -0.000 0.000 0.260 38 E C 0.775 177.420 176.600 0.074 0.000 0.985 38 E CA -0.412 56.021 56.400 0.055 0.000 0.858 38 E CB 1.896 31.624 29.700 0.046 0.000 1.210 38 E HN 1.354 nan 8.360 nan 0.000 0.411 39 G N -0.435 108.452 108.800 0.144 0.000 2.408 39 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.204 39 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.204 39 G C -1.028 174.011 174.900 0.231 0.000 1.186 39 G CA -0.490 44.693 45.100 0.138 0.000 1.139 39 G HN 0.439 nan 8.290 nan 0.000 0.563 40 V N 1.209 121.231 119.914 0.180 0.000 2.407 40 V HA 0.658 4.778 4.120 -0.000 0.000 0.278 40 V C 0.279 176.422 176.094 0.082 0.000 1.037 40 V CA -0.187 62.217 62.300 0.172 0.000 0.900 40 V CB 1.477 33.398 31.823 0.162 0.000 0.983 40 V HN 0.770 nan 8.190 nan 0.000 0.459 41 E N 3.596 123.820 120.200 0.041 0.000 2.165 41 E HA 0.519 4.869 4.350 -0.000 0.000 0.266 41 E C -1.491 175.035 176.600 -0.123 0.000 0.889 41 E CA -0.528 55.863 56.400 -0.016 0.000 0.756 41 E CB 2.076 31.813 29.700 0.062 0.000 1.131 41 E HN 0.530 nan 8.360 nan 0.000 0.411 42 V N 6.507 126.353 119.914 -0.114 0.000 2.465 42 V HA 0.157 4.277 4.120 -0.000 0.000 0.279 42 V C 1.072 177.068 176.094 -0.163 0.000 1.045 42 V CA -0.130 62.078 62.300 -0.152 0.000 0.938 42 V CB 1.308 33.061 31.823 -0.117 0.000 0.986 42 V HN 0.810 nan 8.190 nan 0.000 0.467 43 L N 4.222 125.311 121.223 -0.224 0.000 2.433 43 L HA 0.344 4.684 4.340 -0.000 0.000 0.200 43 L C -0.047 176.742 176.870 -0.135 0.000 1.059 43 L CA 0.662 55.372 54.840 -0.216 0.000 0.835 43 L CB 0.478 42.301 42.059 -0.393 0.000 1.076 43 L HN 0.418 nan 8.230 nan 0.000 0.481 44 V N 0.511 120.342 119.914 -0.138 0.000 2.638 44 V HA 0.395 4.515 4.120 -0.000 0.000 0.306 44 V C -1.178 174.832 176.094 -0.140 0.000 1.052 44 V CA -0.598 61.658 62.300 -0.073 0.000 0.885 44 V CB 1.852 33.699 31.823 0.040 0.000 0.999 44 V HN 0.223 nan 8.190 nan 0.000 0.424 45 N N 3.187 121.845 118.700 -0.070 0.000 2.675 45 N HA 0.366 5.105 4.740 -0.000 0.000 0.254 45 N C -1.066 174.450 175.510 0.010 0.000 1.224 45 N CA -0.203 52.806 53.050 -0.068 0.000 0.777 45 N CB 1.189 39.635 38.487 -0.067 0.000 1.256 45 N HN 0.834 nan 8.380 nan 0.000 0.531 46 E N 1.623 121.864 120.200 0.070 0.000 2.314 46 E HA 0.450 4.800 4.350 -0.000 0.000 0.272 46 E C -2.624 174.088 176.600 0.187 0.000 0.884 46 E CA -2.213 54.260 56.400 0.123 0.000 0.753 46 E CB 2.461 32.255 29.700 0.158 0.000 1.213 46 E HN 0.296 nan 8.360 nan 0.000 0.432 47 P HA -0.024 nan 4.420 nan 0.000 0.269 47 P C -1.355 176.134 177.300 0.314 0.000 1.217 47 P CA 0.460 63.698 63.100 0.230 0.000 0.783 47 P CB 0.170 31.951 31.700 0.134 0.000 0.898 48 Y N -3.090 117.275 120.300 0.108 0.000 2.609 48 Y HA 0.770 5.320 4.550 -0.000 0.000 0.336 48 Y C -1.095 174.867 175.900 0.104 0.000 1.129 48 Y CA -1.271 56.891 58.100 0.102 0.000 1.040 48 Y CB 0.848 39.385 38.460 0.128 0.000 1.310 48 Y HN 0.375 nan 8.280 nan 0.000 0.460 49 E N 0.597 120.716 120.200 -0.136 0.000 2.361 49 E HA 0.545 4.895 4.350 -0.000 0.000 0.270 49 E C -0.271 176.296 176.600 -0.054 0.000 0.911 49 E CA -0.210 56.073 56.400 -0.195 0.000 0.818 49 E CB 0.769 30.422 29.700 -0.078 0.000 1.332 49 E HN 1.145 nan 8.360 nan 0.000 0.402 50 K N -0.262 120.100 120.400 -0.062 0.000 1.995 50 K HA 0.438 4.758 4.320 -0.000 0.000 0.207 50 K C 1.519 178.116 176.600 -0.006 0.000 1.041 50 K CA 3.073 59.379 56.287 0.032 0.000 0.942 50 K CB -0.545 31.994 32.500 0.066 0.000 0.731 50 K HN 1.298 nan 8.250 nan 0.000 0.439 51 D N -3.357 117.027 120.400 -0.027 0.000 2.093 51 D HA 0.248 4.888 4.640 -0.000 0.000 0.067 51 D C 1.527 177.811 176.300 -0.027 0.000 1.444 51 D CA 0.371 54.357 54.000 -0.023 0.000 1.102 51 D CB -0.621 40.171 40.800 -0.015 0.000 2.831 51 D HN 0.785 nan 8.370 nan 0.000 0.196 52 G N 0.521 109.309 108.800 -0.020 0.000 3.397 52 G HA2 0.420 4.380 3.960 -0.000 0.000 0.248 52 G HA3 0.420 4.380 3.960 -0.000 0.000 0.248 52 G C 0.058 174.947 174.900 -0.018 0.000 1.284 52 G CA 1.215 46.305 45.100 -0.016 0.000 1.570 52 G HN 0.513 nan 8.290 nan 0.000 0.587 53 E N -0.524 119.652 120.200 -0.039 0.000 2.397 53 E HA 0.343 4.693 4.350 -0.000 0.000 0.293 53 E C -1.392 175.102 176.600 -0.177 0.000 0.930 53 E CA -0.771 55.595 56.400 -0.057 0.000 0.793 53 E CB 1.511 31.205 29.700 -0.012 0.000 1.259 53 E HN 0.028 nan 8.360 nan 0.000 0.406 54 K N 1.716 122.010 120.400 -0.178 0.000 2.270 54 K HA 0.838 5.158 4.320 -0.000 0.000 0.255 54 K C -0.444 176.005 176.600 -0.251 0.000 0.936 54 K CA -0.116 56.011 56.287 -0.267 0.000 0.809 54 K CB 1.903 34.343 32.500 -0.100 0.000 1.131 54 K HN 0.606 nan 8.250 nan 0.000 0.427 55 G N 1.384 109.959 108.800 -0.376 0.000 2.474 55 G HA2 0.231 4.190 3.960 -0.000 0.000 0.234 55 G HA3 0.231 4.190 3.960 -0.000 0.000 0.234 55 G C -1.743 173.424 174.900 0.444 0.000 1.204 55 G CA -0.478 44.710 45.100 0.146 0.000 0.939 55 G HN 0.479 nan 8.290 nan 0.000 0.491 56 Q N -0.802 119.345 119.800 0.577 0.000 2.337 56 Q HA 0.703 5.043 4.340 -0.000 0.000 0.266 56 Q C -1.888 174.240 176.000 0.213 0.000 1.023 56 Q CA -0.819 55.217 55.803 0.388 0.000 0.829 56 Q CB 1.798 30.647 28.738 0.186 0.000 1.306 56 Q HN 0.666 nan 8.270 nan 0.000 0.449 57 Y N 1.847 122.100 120.300 -0.078 0.000 2.393 57 Y HA 0.730 5.279 4.550 -0.000 0.000 0.341 57 Y C -1.109 174.616 175.900 -0.291 0.000 0.988 57 Y CA -0.437 57.409 58.100 -0.423 0.000 1.078 57 Y CB 1.633 39.735 38.460 -0.596 0.000 1.203 57 Y HN 0.673 nan 8.280 nan 0.000 0.453 58 T N 2.560 116.446 114.554 -1.114 0.000 2.900 58 T HA 0.374 4.724 4.350 -0.000 0.000 0.295 58 T C -1.678 172.384 174.700 -1.062 0.000 1.044 58 T CA -0.754 60.860 62.100 -0.810 0.000 0.995 58 T CB 1.433 70.050 68.868 -0.419 0.000 1.072 58 T HN 0.905 nan 8.240 nan 0.000 0.473 59 H N 1.166 119.778 119.070 -0.763 0.000 2.906 59 H HA 0.531 5.087 4.556 -0.000 0.000 0.324 59 H C -0.932 174.179 175.328 -0.362 0.000 0.973 59 H CA -0.853 54.884 56.048 -0.518 0.000 1.321 59 H CB 0.858 30.420 29.762 -0.334 0.000 1.535 59 H HN 0.565 nan 8.280 nan 0.000 0.518 60 K N 4.362 124.641 120.400 -0.201 0.000 2.352 60 K HA 0.513 4.833 4.320 -0.000 0.000 0.240 60 K C -0.891 175.396 176.600 -0.522 0.000 1.017 60 K CA -0.909 55.143 56.287 -0.391 0.000 0.851 60 K CB 2.532 34.761 32.500 -0.450 0.000 1.261 60 K HN 0.393 nan 8.250 nan 0.000 0.451 61 I N 1.942 122.168 120.570 -0.572 0.000 2.436 61 I HA 0.281 4.451 4.170 -0.000 0.000 0.289 61 I C -1.126 174.657 176.117 -0.556 0.000 1.010 61 I CA -0.773 60.122 61.300 -0.675 0.000 1.098 61 I CB 1.174 38.767 38.000 -0.680 0.000 1.266 61 I HN 0.465 nan 8.210 nan 0.000 0.434 62 Y N 4.518 124.652 120.300 -0.277 0.000 2.341 62 Y HA 0.328 4.878 4.550 -0.000 0.000 0.340 62 Y C 0.316 176.067 175.900 -0.248 0.000 0.997 62 Y CA -0.747 57.252 58.100 -0.167 0.000 1.149 62 Y CB 0.689 39.108 38.460 -0.069 0.000 1.171 62 Y HN 0.417 nan 8.280 nan 0.000 0.494 63 H N 5.518 124.656 119.070 0.113 0.000 2.556 63 H HA 0.428 4.984 4.556 -0.000 0.000 0.310 63 H C -0.796 174.556 175.328 0.040 0.000 1.057 63 H CA -0.375 55.702 56.048 0.048 0.000 1.264 63 H CB 1.168 30.939 29.762 0.016 0.000 1.404 63 H HN 0.588 nan 8.280 nan 0.000 0.462 64 L N 2.925 124.216 121.223 0.113 0.000 2.381 64 L HA 0.291 4.631 4.340 -0.000 0.000 0.274 64 L C 0.437 177.323 176.870 0.027 0.000 0.988 64 L CA -0.212 54.659 54.840 0.051 0.000 0.824 64 L CB 2.508 44.579 42.059 0.019 0.000 1.263 64 L HN 0.549 nan 8.230 nan 0.000 0.410 65 Q N 0.544 120.349 119.800 0.008 0.000 1.810 65 Q HA 0.066 4.406 4.340 -0.000 0.000 0.150 65 Q C 1.313 177.294 176.000 -0.031 0.000 0.456 65 Q CA 0.626 56.422 55.803 -0.011 0.000 0.727 65 Q CB 0.710 29.448 28.738 -0.001 0.000 0.890 65 Q HN 0.717 nan 8.270 nan 0.000 0.301 66 S N -0.313 115.374 115.700 -0.022 0.000 2.575 66 S HA 0.175 4.645 4.470 -0.000 0.000 0.215 66 S C 0.916 175.500 174.600 -0.026 0.000 0.966 66 S CA 0.002 58.185 58.200 -0.028 0.000 0.911 66 S CB 0.132 63.321 63.200 -0.019 0.000 0.780 66 S HN 0.211 nan 8.310 nan 0.000 0.514 67 K N 1.431 121.819 120.400 -0.020 0.000 2.444 67 K HA 0.190 4.510 4.320 -0.000 0.000 0.193 67 K C 0.454 177.046 176.600 -0.014 0.000 1.024 67 K CA 0.208 56.487 56.287 -0.013 0.000 1.077 67 K CB 0.333 32.828 32.500 -0.009 0.000 0.833 67 K HN 0.516 nan 8.250 nan 0.000 0.517 68 V N -1.385 118.502 119.914 -0.044 0.000 2.881 68 V HA 0.499 4.619 4.120 -0.000 0.000 0.316 68 V C -2.852 173.146 176.094 -0.161 0.000 1.070 68 V CA -3.252 59.000 62.300 -0.080 0.000 0.976 68 V CB 1.520 33.262 31.823 -0.136 0.000 1.038 68 V HN -0.183 nan 8.190 nan 0.000 0.446 69 P HA 0.271 nan 4.420 nan 0.000 0.272 69 P C 0.929 177.994 177.300 -0.392 0.000 1.223 69 P CA 0.005 62.921 63.100 -0.308 0.000 0.784 69 P CB 0.532 31.950 31.700 -0.470 0.000 0.923 70 T N 1.217 115.654 114.554 -0.195 0.000 2.685 70 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 70 T C 1.287 175.875 174.700 -0.186 0.000 1.034 70 T CA 1.986 64.004 62.100 -0.137 0.000 1.149 70 T CB -0.960 67.890 68.868 -0.030 0.000 0.860 70 T HN 0.580 nan 8.240 nan 0.000 0.449 71 F N 0.476 120.324 119.950 -0.169 0.000 2.407 71 F HA 0.121 4.648 4.527 -0.000 0.000 0.299 71 F C 1.907 177.540 175.800 -0.278 0.000 1.097 71 F CA 0.125 58.005 58.000 -0.201 0.000 1.422 71 F CB -0.880 37.995 39.000 -0.208 0.000 1.067 71 F HN -0.047 nan 8.300 nan 0.000 0.539 72 V N 0.588 119.757 119.914 -1.242 0.000 2.379 72 V HA -0.019 4.101 4.120 -0.000 0.000 0.243 72 V C 1.876 177.703 176.094 -0.444 0.000 1.035 72 V CA 0.660 62.446 62.300 -0.856 0.000 1.035 72 V CB -0.636 30.618 31.823 -0.948 0.000 0.673 72 V HN 0.150 nan 8.190 nan 0.000 0.457 76 A N -0.242 122.602 122.820 0.040 0.000 2.355 76 A HA 0.797 5.117 4.320 -0.000 0.000 0.317 76 A C -1.739 175.843 177.584 -0.003 0.000 1.094 76 A CA -0.879 51.172 52.037 0.023 0.000 0.764 76 A CB 1.173 20.176 19.000 0.005 0.000 1.230 76 A HN 0.003 nan 8.150 nan 0.000 0.448 77 P HA -0.053 nan 4.420 nan 0.000 0.218 77 P C 1.459 178.747 177.300 -0.020 0.000 1.148 77 P CA 2.084 65.172 63.100 -0.020 0.000 0.822 77 P CB 0.319 31.997 31.700 -0.037 0.000 0.784 78 E N -0.637 119.548 120.200 -0.025 0.000 2.427 78 E HA 0.197 4.546 4.350 -0.000 0.000 0.196 78 E C 1.459 178.050 176.600 -0.014 0.000 1.028 78 E CA 0.765 57.155 56.400 -0.017 0.000 0.864 78 E CB -1.522 28.170 29.700 -0.013 0.000 0.813 78 E HN 0.290 nan 8.360 nan 0.000 0.514 79 G N -1.316 107.473 108.800 -0.019 0.000 2.198 79 G HA2 0.204 4.164 3.960 -0.000 0.000 0.257 79 G HA3 0.204 4.164 3.960 -0.000 0.000 0.257 79 G C 0.314 175.197 174.900 -0.028 0.000 1.042 79 G CA 0.575 45.658 45.100 -0.028 0.000 0.791 79 G HN 1.705 nan 8.290 nan 0.000 0.502 80 A N -0.820 121.990 122.820 -0.017 0.000 2.566 80 A HA 0.847 5.167 4.320 -0.000 0.000 0.297 80 A C -0.652 176.939 177.584 0.012 0.000 1.059 80 A CA -0.564 51.473 52.037 0.000 0.000 0.691 80 A CB 1.409 20.420 19.000 0.018 0.000 1.282 80 A HN 0.900 nan 8.150 nan 0.000 0.401 81 L N 1.198 122.431 121.223 0.018 0.000 2.354 81 L HA 0.595 4.935 4.340 -0.000 0.000 0.264 81 L C -0.715 176.175 176.870 0.033 0.000 1.008 81 L CA -0.972 53.883 54.840 0.024 0.000 0.819 81 L CB 2.608 44.662 42.059 -0.008 0.000 1.339 81 L HN 0.773 nan 8.230 nan 0.000 0.420 82 N N 1.665 120.385 118.700 0.033 0.000 2.346 82 N HA 0.690 5.429 4.740 -0.000 0.000 0.289 82 N C -1.338 174.213 175.510 0.069 0.000 1.027 82 N CA -0.463 52.566 53.050 -0.034 0.000 0.864 82 N CB 2.060 40.524 38.487 -0.038 0.000 1.370 82 N HN 0.447 nan 8.380 nan 0.000 0.481 83 I N -2.121 118.485 120.570 0.061 0.000 2.569 83 I HA 0.508 4.677 4.170 -0.000 0.000 0.296 83 I C -0.516 175.660 176.117 0.098 0.000 1.028 83 I CA -0.811 60.612 61.300 0.206 0.000 1.082 83 I CB 1.791 39.966 38.000 0.292 0.000 1.264 83 I HN 0.312 nan 8.210 nan 0.000 0.429 84 H N 3.993 123.110 119.070 0.080 0.000 2.473 84 H HA 0.367 4.923 4.556 -0.000 0.000 0.327 84 H C -1.053 174.279 175.328 0.005 0.000 1.105 84 H CA -0.379 55.689 56.048 0.033 0.000 1.280 84 H CB 2.192 32.023 29.762 0.114 0.000 1.450 84 H HN 0.675 nan 8.280 nan 0.000 0.492 85 E N 3.752 123.924 120.200 -0.047 0.000 2.185 85 E HA 0.217 4.567 4.350 -0.000 0.000 0.261 85 E C -1.157 175.358 176.600 -0.143 0.000 0.879 85 E CA -0.745 55.604 56.400 -0.085 0.000 0.756 85 E CB 0.818 30.386 29.700 -0.220 0.000 1.152 85 E HN 0.527 nan 8.360 nan 0.000 0.416 86 K N 2.201 122.498 120.400 -0.171 0.000 2.244 86 K HA 0.664 4.983 4.320 -0.000 0.000 0.260 86 K C -1.015 175.332 176.600 -0.421 0.000 0.951 86 K CA -0.651 55.390 56.287 -0.410 0.000 0.826 86 K CB 2.030 34.306 32.500 -0.374 0.000 1.108 86 K HN 0.419 nan 8.250 nan 0.000 0.433 87 A N 2.989 125.418 122.820 -0.651 0.000 2.414 87 A HA 0.560 4.880 4.320 -0.000 0.000 0.306 87 A C -1.606 175.657 177.584 -0.535 0.000 1.054 87 A CA -0.749 51.060 52.037 -0.381 0.000 0.724 87 A CB 0.991 19.873 19.000 -0.195 0.000 1.267 87 A HN 0.729 nan 8.150 nan 0.000 0.418 88 W N 3.294 124.564 121.300 -0.050 0.000 2.299 88 W HA 0.236 4.896 4.660 -0.000 0.000 0.319 88 W C -0.060 176.493 176.519 0.056 0.000 1.008 88 W CA -0.775 56.502 57.345 -0.113 0.000 1.384 88 W CB 1.214 30.612 29.460 -0.103 0.000 1.220 88 W HN 0.755 nan 8.180 nan 0.000 0.402 89 N N 2.773 121.616 118.700 0.238 0.000 2.462 89 N HA 0.307 5.047 4.740 -0.000 0.000 0.242 89 N C -0.565 175.185 175.510 0.400 0.000 1.010 89 N CA 0.101 53.309 53.050 0.264 0.000 0.939 89 N CB 1.292 39.880 38.487 0.169 0.000 1.127 89 N HN 0.318 nan 8.380 nan 0.000 0.509 90 A N 5.098 128.151 122.820 0.389 0.000 3.232 90 A HA 0.123 4.442 4.320 -0.000 0.000 0.312 90 A C -0.311 177.470 177.584 0.328 0.000 1.185 90 A CA -0.676 51.580 52.037 0.365 0.000 1.011 90 A CB -0.558 18.652 19.000 0.350 0.000 1.096 90 A HN 0.752 nan 8.150 nan 0.000 0.543 91 Y N 1.960 122.379 120.300 0.199 0.000 2.811 91 Y HA 0.143 4.693 4.550 -0.000 0.000 0.334 91 Y C -1.137 174.899 175.900 0.226 0.000 1.247 91 Y CA -0.472 57.749 58.100 0.201 0.000 1.526 91 Y CB 0.903 39.446 38.460 0.137 0.000 1.284 91 Y HN 0.475 nan 8.280 nan 0.000 0.586 92 P HA -0.005 nan 4.420 nan 0.000 0.249 92 P C -1.315 175.959 177.300 -0.044 0.000 1.229 92 P CA 0.667 63.572 63.100 -0.325 0.000 0.788 92 P CB -0.119 31.634 31.700 0.087 0.000 1.072 93 Y N 0.442 120.635 120.300 -0.179 0.000 2.352 93 Y HA 0.531 5.081 4.550 -0.000 0.000 0.339 93 Y C -0.770 175.031 175.900 -0.164 0.000 0.992 93 Y CA -1.067 56.742 58.100 -0.484 0.000 1.100 93 Y CB 1.075 38.922 38.460 -1.021 0.000 1.192 93 Y HN -0.095 nan 8.280 nan 0.000 0.458 94 C N 7.827 126.575 119.300 -0.919 0.000 2.626 94 C HA 0.768 5.228 4.460 -0.000 0.000 0.310 94 C C -1.258 173.359 174.990 -0.622 0.000 1.191 94 C CA -0.715 58.031 59.018 -0.454 0.000 1.517 94 C CB 1.080 28.773 27.740 -0.078 0.000 2.102 94 C HN 1.046 nan 8.230 nan 0.000 0.479 95 R N 3.629 124.042 120.500 -0.145 0.000 2.502 95 R HA 0.657 4.997 4.340 -0.000 0.000 0.300 95 R C -1.381 175.034 176.300 0.191 0.000 0.984 95 R CA 0.007 56.117 56.100 0.016 0.000 0.882 95 R CB 1.676 32.080 30.300 0.174 0.000 1.180 95 R HN 0.800 nan 8.270 nan 0.000 0.444 96 T N 3.253 117.876 114.554 0.114 0.000 2.861 96 T HA 0.458 4.808 4.350 -0.000 0.000 0.287 96 T C -1.262 173.510 174.700 0.119 0.000 1.003 96 T CA -0.520 61.647 62.100 0.112 0.000 0.977 96 T CB 1.850 70.745 68.868 0.045 0.000 0.996 96 T HN 0.302 nan 8.240 nan 0.000 0.448 97 V N 4.133 124.126 119.914 0.132 0.000 2.524 97 V HA 0.500 4.620 4.120 -0.000 0.000 0.297 97 V C -0.761 175.377 176.094 0.073 0.000 1.035 97 V CA -0.693 61.674 62.300 0.111 0.000 0.867 97 V CB 1.546 33.486 31.823 0.194 0.000 1.004 97 V HN 0.788 nan 8.190 nan 0.000 0.426 98 I N 4.952 125.541 120.570 0.033 0.000 2.377 98 I HA 0.710 4.880 4.170 -0.000 0.000 0.293 98 I C 0.378 176.525 176.117 0.050 0.000 0.987 98 I CA 0.174 61.521 61.300 0.078 0.000 1.185 98 I CB 2.240 40.311 38.000 0.119 0.000 1.341 98 I HN 0.807 nan 8.210 nan 0.000 0.455 99 T N 2.041 116.734 114.554 0.232 0.000 2.865 99 T HA 0.498 4.848 4.350 -0.000 0.000 0.294 99 T C -0.921 174.067 174.700 0.480 0.000 1.119 99 T CA -0.984 61.305 62.100 0.314 0.000 1.007 99 T CB 2.064 71.030 68.868 0.164 0.000 1.225 99 T HN 0.501 nan 8.240 nan 0.000 0.515 100 N N -0.078 118.901 118.700 0.465 0.000 2.229 100 N HA 0.179 4.919 4.740 -0.000 0.000 0.298 100 N C 0.906 176.511 175.510 0.159 0.000 1.114 100 N CA -0.468 52.747 53.050 0.275 0.000 0.776 100 N CB 2.660 41.238 38.487 0.150 0.000 1.501 100 N HN 0.991 nan 8.380 nan 0.000 0.474 101 E N 1.925 122.188 120.200 0.106 0.000 2.031 101 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 101 E C 0.444 177.107 176.600 0.105 0.000 0.994 101 E CA 0.814 57.253 56.400 0.065 0.000 0.800 101 E CB -0.352 29.382 29.700 0.057 0.000 0.752 101 E HN 0.586 nan 8.360 nan 0.000 0.447 105 E N 1.047 121.240 120.200 -0.011 0.000 2.714 105 E HA 0.160 4.509 4.350 -0.000 0.000 0.219 105 E C -0.373 176.232 176.600 0.008 0.000 0.979 105 E CA 0.051 56.454 56.400 0.006 0.000 1.092 105 E CB 1.110 30.807 29.700 -0.005 0.000 1.049 105 E HN 0.526 nan 8.360 nan 0.000 0.487 106 D N 0.544 120.939 120.400 -0.008 0.000 2.355 106 D HA -0.022 4.618 4.640 -0.000 0.000 0.218 106 D C -0.081 176.267 176.300 0.080 0.000 1.004 106 D CA 0.542 54.536 54.000 -0.011 0.000 0.880 106 D CB 0.275 41.014 40.800 -0.102 0.000 0.911 106 D HN 0.066 nan 8.370 nan 0.000 0.528 107 F N 1.750 121.690 119.950 -0.017 0.000 2.518 107 F HA 0.479 5.006 4.527 -0.000 0.000 0.323 107 F C -1.538 174.328 175.800 0.110 0.000 1.129 107 F CA -1.289 56.767 58.000 0.093 0.000 0.920 107 F CB 1.480 40.568 39.000 0.148 0.000 1.160 107 F HN -0.295 nan 8.300 nan 0.000 0.440 108 L N 7.428 128.326 121.223 -0.541 0.000 2.482 108 L HA 0.668 5.008 4.340 -0.000 0.000 0.263 108 L C -1.963 174.560 176.870 -0.578 0.000 0.957 108 L CA -0.552 53.955 54.840 -0.554 0.000 0.836 108 L CB 2.072 44.021 42.059 -0.183 0.000 1.324 108 L HN 0.604 nan 8.230 nan 0.000 0.406 109 I N 4.479 124.745 120.570 -0.506 0.000 2.411 109 I HA 0.454 4.624 4.170 -0.000 0.000 0.284 109 I C -0.669 175.384 176.117 -0.107 0.000 1.012 109 I CA -0.522 60.635 61.300 -0.239 0.000 1.119 109 I CB 1.603 39.505 38.000 -0.163 0.000 1.261 109 I HN 0.580 nan 8.210 nan 0.000 0.448 110 K N 7.009 127.379 120.400 -0.051 0.000 2.292 110 K HA 0.709 5.029 4.320 -0.000 0.000 0.257 110 K C -1.436 175.184 176.600 0.034 0.000 0.940 110 K CA -0.581 55.707 56.287 0.002 0.000 0.811 110 K CB 1.526 34.029 32.500 0.006 0.000 1.120 110 K HN 0.450 nan 8.250 nan 0.000 0.428 111 I N 3.608 124.205 120.570 0.044 0.000 2.389 111 I HA 0.235 4.405 4.170 -0.000 0.000 0.288 111 I C -0.831 175.272 176.117 -0.024 0.000 0.999 111 I CA -0.292 61.041 61.300 0.054 0.000 1.129 111 I CB 1.896 39.953 38.000 0.096 0.000 1.288 111 I HN 0.536 nan 8.210 nan 0.000 0.444 112 E N 4.984 125.137 120.200 -0.078 0.000 2.191 112 E HA 0.603 4.952 4.350 -0.000 0.000 0.263 112 E C -1.087 175.459 176.600 -0.090 0.000 0.881 112 E CA -0.777 55.509 56.400 -0.190 0.000 0.757 112 E CB 1.898 31.488 29.700 -0.183 0.000 1.147 112 E HN 0.453 nan 8.360 nan 0.000 0.414 113 T N 1.818 116.221 114.554 -0.252 0.000 2.841 113 T HA 0.377 4.726 4.350 -0.000 0.000 0.283 113 T C -1.086 173.393 174.700 -0.368 0.000 1.000 113 T CA -0.709 61.289 62.100 -0.171 0.000 0.977 113 T CB 0.898 69.609 68.868 -0.262 0.000 0.979 113 T HN 0.376 nan 8.240 nan 0.000 0.446 114 W N 2.081 123.235 121.300 -0.242 0.000 2.471 114 W HA 0.413 5.073 4.660 -0.000 0.000 0.318 114 W C -0.344 175.951 176.519 -0.374 0.000 1.034 114 W CA -0.767 56.427 57.345 -0.252 0.000 1.224 114 W CB 1.024 30.290 29.460 -0.324 0.000 1.335 114 W HN 0.727 nan 8.180 nan 0.000 0.452 115 H N 3.138 122.319 119.070 0.185 0.000 2.594 115 H HA 0.354 4.910 4.556 -0.000 0.000 0.304 115 H C -0.218 175.177 175.328 0.112 0.000 1.068 115 H CA -0.429 55.642 56.048 0.038 0.000 1.308 115 H CB 0.818 30.434 29.762 -0.243 0.000 1.409 115 H HN 0.037 nan 8.280 nan 0.000 0.460 116 K N 4.078 124.616 120.400 0.230 0.000 2.371 116 K HA 0.248 4.568 4.320 -0.000 0.000 0.251 116 K C -2.589 174.119 176.600 0.181 0.000 0.934 116 K CA -2.071 54.315 56.287 0.164 0.000 0.798 116 K CB 2.481 35.044 32.500 0.105 0.000 1.204 116 K HN 0.376 nan 8.250 nan 0.000 0.427 117 P HA 0.018 nan 4.420 nan 0.000 0.226 117 P C -1.225 176.173 177.300 0.165 0.000 1.758 117 P CA 0.150 63.317 63.100 0.111 0.000 0.896 117 P CB -0.186 31.544 31.700 0.050 0.000 1.784 118 D N -0.687 119.863 120.400 0.249 0.000 2.846 118 D HA 0.227 4.867 4.640 -0.000 0.000 0.273 118 D C 0.014 176.483 176.300 0.282 0.000 1.145 118 D CA -0.929 53.257 54.000 0.309 0.000 1.091 118 D CB 0.377 41.300 40.800 0.206 0.000 1.364 118 D HN -0.123 nan 8.370 nan 0.000 0.613 119 L N -0.249 121.056 121.223 0.136 0.000 3.108 119 L HA 0.478 4.817 4.340 -0.000 0.000 0.251 119 L C 1.032 177.919 176.870 0.028 0.000 1.315 119 L CA -0.084 54.756 54.840 -0.001 0.000 1.048 119 L CB 0.068 42.025 42.059 -0.171 0.000 1.432 119 L HN 0.853 nan 8.230 nan 0.000 0.543 120 G N -0.103 108.730 108.800 0.055 0.000 2.225 120 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.267 120 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.267 120 G C 0.758 175.792 174.900 0.224 0.000 1.024 120 G CA 0.788 45.885 45.100 -0.005 0.000 0.784 120 G HN 0.468 nan 8.290 nan 0.000 0.507 121 T N -2.283 112.402 114.554 0.218 0.000 3.129 121 T HA 0.303 4.653 4.350 -0.000 0.000 0.251 121 T C 0.821 175.633 174.700 0.187 0.000 1.117 121 T CA 0.496 62.699 62.100 0.173 0.000 1.034 121 T CB 0.387 69.307 68.868 0.086 0.000 0.968 121 T HN 0.533 nan 8.240 nan 0.000 0.526 122 Q N 1.964 121.930 119.800 0.278 0.000 2.349 122 Q HA 0.221 4.561 4.340 -0.000 0.000 0.254 122 Q C -0.578 175.490 176.000 0.114 0.000 0.980 122 Q CA -0.448 55.407 55.803 0.087 0.000 0.924 122 Q CB 0.816 29.467 28.738 -0.145 0.000 1.209 122 Q HN 0.267 nan 8.270 nan 0.000 0.445 123 E N 2.225 122.463 120.200 0.062 0.000 2.338 123 E HA -0.006 4.344 4.350 -0.000 0.000 0.272 123 E C 0.152 176.583 176.600 -0.281 0.000 1.029 123 E CA -0.075 56.369 56.400 0.072 0.000 0.872 123 E CB 0.410 30.208 29.700 0.164 0.000 1.015 123 E HN 0.487 nan 8.360 nan 0.000 0.417 124 N N 1.597 119.899 118.700 -0.664 0.000 2.738 124 N HA -0.196 4.543 4.740 -0.000 0.000 0.249 124 N C 0.583 175.755 175.510 -0.564 0.000 1.047 124 N CA 0.843 53.226 53.050 -1.113 0.000 0.707 124 N CB -1.138 36.506 38.487 -1.405 0.000 0.937 124 N HN 0.342 nan 8.380 nan 0.000 0.545 125 V N -2.724 116.909 119.914 -0.468 0.000 2.913 125 V HA -0.082 4.038 4.120 -0.000 0.000 0.260 125 V C 1.624 177.476 176.094 -0.403 0.000 1.098 125 V CA 1.898 63.859 62.300 -0.566 0.000 1.121 125 V CB -0.600 30.664 31.823 -0.932 0.000 0.714 125 V HN 0.508 nan 8.190 nan 0.000 0.487 126 H N 0.798 119.820 119.070 -0.079 0.000 2.539 126 H HA 0.322 4.878 4.556 -0.000 0.000 0.267 126 H C 0.871 176.204 175.328 0.008 0.000 0.982 126 H CA 0.117 56.242 56.048 0.130 0.000 1.146 126 H CB -0.033 29.848 29.762 0.198 0.000 1.382 126 H HN 0.457 nan 8.280 nan 0.000 0.577 127 K N 0.352 120.712 120.400 -0.067 0.000 3.069 127 K HA -0.198 4.122 4.320 -0.000 0.000 0.267 127 K C -0.458 176.122 176.600 -0.033 0.000 1.082 127 K CA 0.061 56.291 56.287 -0.094 0.000 0.782 127 K CB -1.704 30.760 32.500 -0.060 0.000 1.230 127 K HN 0.387 nan 8.250 nan 0.000 0.488 128 L N 1.353 122.569 121.223 -0.012 0.000 2.536 128 L HA -0.061 4.279 4.340 -0.000 0.000 0.294 128 L C 1.470 178.366 176.870 0.044 0.000 1.257 128 L CA 1.019 55.899 54.840 0.067 0.000 0.850 128 L CB -0.095 42.082 42.059 0.197 0.000 1.105 128 L HN 0.473 nan 8.230 nan 0.000 0.517 129 E N 4.039 124.285 120.200 0.077 0.000 2.376 129 E HA 0.091 4.440 4.350 -0.000 0.000 0.266 129 E C -1.719 174.948 176.600 0.111 0.000 1.009 129 E CA -1.386 55.054 56.400 0.067 0.000 0.902 129 E CB -0.178 29.558 29.700 0.061 0.000 0.972 129 E HN 0.512 nan 8.360 nan 0.000 0.439 130 P HA -0.294 nan 4.420 nan 0.000 0.219 130 P C 1.718 179.098 177.300 0.135 0.000 1.158 130 P CA 2.957 66.132 63.100 0.126 0.000 0.895 130 P CB 0.187 31.927 31.700 0.068 0.000 0.792 131 E N -0.498 119.755 120.200 0.089 0.000 2.031 131 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 131 E C 2.187 178.828 176.600 0.068 0.000 0.994 131 E CA 1.793 58.227 56.400 0.057 0.000 0.800 131 E CB -1.666 28.073 29.700 0.065 0.000 0.752 131 E HN 0.280 nan 8.360 nan 0.000 0.447 132 A N 0.012 122.911 122.820 0.131 0.000 1.873 132 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 132 A C 2.244 179.933 177.584 0.175 0.000 1.193 132 A CA 1.902 54.039 52.037 0.167 0.000 0.629 132 A CB -1.188 17.913 19.000 0.169 0.000 0.826 132 A HN 0.801 nan 8.150 nan 0.000 0.447 133 W N 0.895 122.202 121.300 0.011 0.000 2.308 133 W HA -0.350 4.309 4.660 -0.000 0.000 0.301 133 W C 2.445 178.938 176.519 -0.043 0.000 1.220 133 W CA 3.077 60.422 57.345 0.001 0.000 1.240 133 W CB -0.071 29.390 29.460 0.001 0.000 1.142 133 W HN 0.427 nan 8.180 nan 0.000 0.521 134 K N -0.101 120.208 120.400 -0.151 0.000 2.281 134 K HA -0.205 4.115 4.320 -0.000 0.000 0.203 134 K C 1.261 177.564 176.600 -0.495 0.000 1.046 134 K CA 1.761 57.826 56.287 -0.370 0.000 0.938 134 K CB -1.221 31.076 32.500 -0.338 0.000 0.737 134 K HN 0.464 nan 8.250 nan 0.000 0.458 135 H N -0.826 118.135 119.070 -0.181 0.000 2.505 135 H HA 0.276 4.832 4.556 -0.000 0.000 0.289 135 H C -0.726 174.459 175.328 -0.238 0.000 1.052 135 H CA -0.249 55.699 56.048 -0.166 0.000 1.156 135 H CB 0.026 29.741 29.762 -0.079 0.000 1.507 135 H HN 0.113 nan 8.280 nan 0.000 0.548 136 V N 1.822 121.525 119.914 -0.353 0.000 2.328 136 V HA 0.065 4.185 4.120 -0.000 0.000 0.278 136 V C 0.523 176.347 176.094 -0.451 0.000 1.021 136 V CA -0.808 61.250 62.300 -0.403 0.000 0.838 136 V CB 2.125 33.605 31.823 -0.570 0.000 0.999 136 V HN 0.314 nan 8.190 nan 0.000 0.447 137 E N 4.036 124.047 120.200 -0.314 0.000 2.290 137 E HA 0.498 4.848 4.350 -0.000 0.000 0.277 137 E C -0.077 176.335 176.600 -0.313 0.000 1.035 137 E CA -0.428 55.801 56.400 -0.285 0.000 0.873 137 E CB 1.089 30.645 29.700 -0.240 0.000 1.029 137 E HN 0.799 nan 8.360 nan 0.000 0.419 138 A N 4.347 127.014 122.820 -0.256 0.000 2.274 138 A HA 0.452 4.772 4.320 -0.000 0.000 0.309 138 A C -0.845 176.584 177.584 -0.259 0.000 1.226 138 A CA -0.638 51.251 52.037 -0.246 0.000 0.853 138 A CB 1.065 19.983 19.000 -0.137 0.000 1.146 138 A HN 0.428 nan 8.150 nan 0.000 0.518 139 V N 3.567 123.262 119.914 -0.365 0.000 2.444 139 V HA 0.268 4.388 4.120 -0.000 0.000 0.294 139 V C -1.177 174.795 176.094 -0.203 0.000 1.022 139 V CA -0.423 61.743 62.300 -0.224 0.000 0.850 139 V CB 1.038 32.723 31.823 -0.231 0.000 0.992 139 V HN 0.786 nan 8.190 nan 0.000 0.426 140 Y N 4.676 124.992 120.300 0.027 0.000 2.327 140 Y HA 0.521 5.071 4.550 -0.000 0.000 0.336 140 Y C 0.338 176.295 175.900 0.095 0.000 1.035 140 Y CA -0.246 57.880 58.100 0.045 0.000 1.165 140 Y CB 1.206 39.673 38.460 0.011 0.000 1.181 140 Y HN 0.477 nan 8.280 nan 0.000 0.494 141 I N 3.953 124.658 120.570 0.225 0.000 2.312 141 I HA 0.113 4.283 4.170 -0.000 0.000 0.290 141 I C -0.516 175.724 176.117 0.205 0.000 1.008 141 I CA -0.340 61.087 61.300 0.212 0.000 1.226 141 I CB 0.742 38.874 38.000 0.219 0.000 1.371 141 I HN 0.538 nan 8.210 nan 0.000 0.468 142 D N 6.889 127.408 120.400 0.198 0.000 2.329 142 D HA 0.215 4.855 4.640 -0.000 0.000 0.232 142 D C 1.001 177.398 176.300 0.162 0.000 1.088 142 D CA -0.479 53.658 54.000 0.228 0.000 0.835 142 D CB 1.132 42.068 40.800 0.226 0.000 1.078 142 D HN 0.526 nan 8.370 nan 0.000 0.495 143 I N 1.182 121.818 120.570 0.110 0.000 3.176 143 I HA 0.081 4.251 4.170 -0.000 0.000 0.275 143 I C 1.349 177.381 176.117 -0.142 0.000 1.298 143 I CA 0.480 61.759 61.300 -0.035 0.000 1.445 143 I CB 0.052 37.974 38.000 -0.129 0.000 1.075 143 I HN 0.250 nan 8.210 nan 0.000 0.482 144 A N 0.379 123.122 122.820 -0.128 0.000 2.115 144 A HA 0.035 4.354 4.320 -0.000 0.000 0.211 144 A C 0.876 178.476 177.584 0.027 0.000 1.169 144 A CA 0.088 52.044 52.037 -0.134 0.000 0.787 144 A CB -0.192 18.644 19.000 -0.273 0.000 0.858 144 A HN 0.431 nan 8.150 nan 0.000 0.474 145 D N 0.188 120.638 120.400 0.083 0.000 2.346 145 D HA 0.117 4.757 4.640 -0.000 0.000 0.260 145 D C 1.191 177.534 176.300 0.072 0.000 1.252 145 D CA -0.171 53.880 54.000 0.086 0.000 0.895 145 D CB 0.777 41.637 40.800 0.100 0.000 1.097 145 D HN 0.066 nan 8.370 nan 0.000 0.489 146 R N 2.634 123.169 120.500 0.058 0.000 2.115 146 R HA -0.110 4.230 4.340 -0.000 0.000 0.226 146 R C 1.803 178.121 176.300 0.031 0.000 1.100 146 R CA 1.648 57.777 56.100 0.049 0.000 0.980 146 R CB -1.003 29.292 30.300 -0.009 0.000 0.875 146 R HN 0.466 nan 8.270 nan 0.000 0.445 147 S N -0.426 115.289 115.700 0.026 0.000 2.469 147 S HA -0.122 4.348 4.470 -0.000 0.000 0.238 147 S C 1.614 176.236 174.600 0.037 0.000 0.998 147 S CA 0.840 59.053 58.200 0.021 0.000 0.957 147 S CB -0.170 63.043 63.200 0.021 0.000 0.764 147 S HN 0.481 nan 8.310 nan 0.000 0.514 148 Q N 0.321 120.155 119.800 0.056 0.000 2.360 148 Q HA 0.271 4.611 4.340 -0.000 0.000 0.202 148 Q C -0.552 175.489 176.000 0.068 0.000 0.915 148 Q CA -0.056 55.786 55.803 0.066 0.000 0.943 148 Q CB 0.619 29.407 28.738 0.084 0.000 1.064 148 Q HN 0.429 nan 8.270 nan 0.000 0.511 149 V N 1.552 121.512 119.914 0.077 0.000 2.481 149 V HA 0.137 4.257 4.120 -0.000 0.000 0.286 149 V C 0.329 176.467 176.094 0.074 0.000 1.042 149 V CA -0.531 61.825 62.300 0.093 0.000 0.928 149 V CB 1.484 33.408 31.823 0.167 0.000 0.986 149 V HN 0.266 nan 8.190 nan 0.000 0.462 150 L N 3.144 124.403 121.223 0.060 0.000 2.456 150 L HA 0.074 4.414 4.340 -0.000 0.000 0.272 150 L C 1.827 178.739 176.870 0.070 0.000 1.189 150 L CA 0.663 55.531 54.840 0.048 0.000 0.846 150 L CB 1.491 43.568 42.059 0.029 0.000 1.111 150 L HN 0.980 nan 8.230 nan 0.000 0.475 151 S N 3.367 119.099 115.700 0.053 0.000 2.353 151 S HA -0.218 4.251 4.470 -0.000 0.000 0.222 151 S C 2.089 176.738 174.600 0.082 0.000 1.035 151 S CA 2.040 60.277 58.200 0.060 0.000 1.025 151 S CB 0.021 63.240 63.200 0.032 0.000 0.902 151 S HN 0.755 nan 8.310 nan 0.000 0.440 152 K N 0.584 121.019 120.400 0.058 0.000 2.360 152 K HA -0.052 4.268 4.320 -0.000 0.000 0.201 152 K C 1.569 178.204 176.600 0.058 0.000 1.046 152 K CA 1.736 58.055 56.287 0.053 0.000 0.945 152 K CB -0.933 31.588 32.500 0.036 0.000 0.750 152 K HN 0.644 nan 8.250 nan 0.000 0.464 153 D N -1.903 118.536 120.400 0.065 0.000 2.333 153 D HA 0.074 4.714 4.640 -0.000 0.000 0.208 153 D C 0.279 176.617 176.300 0.062 0.000 0.984 153 D CA -0.126 53.903 54.000 0.048 0.000 0.873 153 D CB -0.270 40.552 40.800 0.036 0.000 0.935 153 D HN 0.590 nan 8.370 nan 0.000 0.521 154 Y N 1.928 122.230 120.300 0.004 0.000 2.597 154 Y HA 0.111 4.661 4.550 -0.000 0.000 0.336 154 Y C -0.011 175.893 175.900 0.008 0.000 1.216 154 Y CA 0.307 58.410 58.100 0.004 0.000 1.463 154 Y CB 0.414 38.879 38.460 0.008 0.000 1.303 154 Y HN -0.364 nan 8.280 nan 0.000 0.576 155 K N 4.554 124.385 120.400 -0.949 0.000 2.588 155 K HA 0.436 4.756 4.320 -0.000 0.000 0.250 155 K C 0.060 176.175 176.600 -0.809 0.000 0.972 155 K CA -0.111 55.801 56.287 -0.625 0.000 0.821 155 K CB 1.702 34.034 32.500 -0.280 0.000 1.249 155 K HN 0.726 nan 8.250 nan 0.000 0.442 156 A N 2.394 124.965 122.820 -0.416 0.000 1.978 156 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 156 A C 1.698 179.225 177.584 -0.094 0.000 1.170 156 A CA 1.912 53.873 52.037 -0.128 0.000 0.636 156 A CB -0.273 18.786 19.000 0.098 0.000 0.810 156 A HN 0.828 nan 8.150 nan 0.000 0.448 157 E N 0.634 120.779 120.200 -0.093 0.000 2.427 157 E HA -0.117 4.233 4.350 -0.000 0.000 0.196 157 E C 0.300 176.849 176.600 -0.086 0.000 1.028 157 E CA 1.102 57.485 56.400 -0.029 0.000 0.864 157 E CB -0.288 29.421 29.700 0.015 0.000 0.813 157 E HN 0.754 nan 8.360 nan 0.000 0.514 158 E N 1.140 121.228 120.200 -0.187 0.000 2.585 158 E HA 0.115 4.464 4.350 -0.000 0.000 0.206 158 E C -0.686 175.781 176.600 -0.223 0.000 1.007 158 E CA -0.227 56.022 56.400 -0.251 0.000 1.028 158 E CB 0.355 29.880 29.700 -0.292 0.000 1.087 158 E HN 0.007 nan 8.360 nan 0.000 0.455 159 D N 1.327 121.640 120.400 -0.144 0.000 2.443 159 D HA 0.118 4.757 4.640 -0.000 0.000 0.221 159 D C -1.864 174.488 176.300 0.086 0.000 1.097 159 D CA -2.556 51.427 54.000 -0.029 0.000 0.865 159 D CB 1.460 42.297 40.800 0.060 0.000 1.034 159 D HN -0.104 nan 8.370 nan 0.000 0.511 160 P HA -0.008 nan 4.420 nan 0.000 0.225 160 P C 0.657 178.026 177.300 0.114 0.000 1.148 160 P CA 0.530 63.738 63.100 0.180 0.000 0.779 160 P CB 0.305 31.920 31.700 -0.143 0.000 0.780 161 A N -0.755 122.099 122.820 0.057 0.000 2.259 161 A HA 0.052 4.372 4.320 -0.000 0.000 0.208 161 A C 1.459 179.105 177.584 0.103 0.000 1.201 161 A CA 0.785 52.852 52.037 0.049 0.000 0.824 161 A CB -0.576 18.451 19.000 0.045 0.000 0.838 161 A HN 0.123 nan 8.150 nan 0.000 0.485 162 K N -1.600 118.893 120.400 0.155 0.000 2.562 162 K HA 0.256 4.576 4.320 -0.000 0.000 0.201 162 K C -0.878 175.842 176.600 0.201 0.000 1.131 162 K CA -0.214 56.164 56.287 0.151 0.000 1.059 162 K CB 0.699 33.288 32.500 0.149 0.000 0.913 162 K HN 0.347 nan 8.250 nan 0.000 0.563 163 F N 1.913 121.915 119.950 0.087 0.000 2.495 163 F HA 0.459 4.986 4.527 -0.000 0.000 0.327 163 F C -1.054 174.786 175.800 0.068 0.000 1.103 163 F CA -0.897 57.144 58.000 0.068 0.000 0.949 163 F CB 1.294 40.337 39.000 0.072 0.000 1.142 163 F HN -0.323 nan 8.300 nan 0.000 0.457 164 K N 4.520 124.392 120.400 -0.880 0.000 2.413 164 K HA 0.390 4.709 4.320 -0.000 0.000 0.257 164 K C -0.853 175.041 176.600 -1.176 0.000 0.946 164 K CA -0.647 55.171 56.287 -0.781 0.000 0.823 164 K CB 1.641 33.934 32.500 -0.345 0.000 1.109 164 K HN 0.680 nan 8.250 nan 0.000 0.427 165 S N 5.300 120.422 115.700 -0.964 0.000 2.525 165 S HA 0.014 4.484 4.470 -0.000 0.000 0.285 165 S C 1.336 175.735 174.600 -0.335 0.000 1.283 165 S CA -0.668 57.172 58.200 -0.601 0.000 1.072 165 S CB 0.235 63.253 63.200 -0.303 0.000 0.867 165 S HN 0.719 nan 8.310 nan 0.000 0.492 166 I N 4.760 125.188 120.570 -0.237 0.000 2.716 166 I HA 0.085 4.255 4.170 -0.000 0.000 0.259 166 I C 1.365 177.410 176.117 -0.119 0.000 1.172 166 I CA 1.398 62.607 61.300 -0.151 0.000 1.478 166 I CB -0.484 37.453 38.000 -0.105 0.000 1.104 166 I HN 0.654 nan 8.210 nan 0.000 0.439 167 K N 0.555 120.880 120.400 -0.125 0.000 2.459 167 K HA 0.012 4.332 4.320 -0.000 0.000 0.193 167 K C 1.480 178.012 176.600 -0.114 0.000 1.030 167 K CA 1.291 57.509 56.287 -0.116 0.000 1.026 167 K CB 0.240 32.661 32.500 -0.132 0.000 0.809 167 K HN 0.611 nan 8.250 nan 0.000 0.504 168 T N -6.007 108.472 114.554 -0.125 0.000 3.029 168 T HA 0.165 4.514 4.350 -0.000 0.000 0.256 168 T C 1.394 176.049 174.700 -0.076 0.000 0.914 168 T CA 0.582 62.622 62.100 -0.099 0.000 0.880 168 T CB 0.741 69.540 68.868 -0.115 0.000 1.246 168 T HN 0.161 nan 8.240 nan 0.000 0.523 169 G N 3.002 111.737 108.800 -0.108 0.000 2.212 169 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.266 169 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.266 169 G C 0.249 175.118 174.900 -0.051 0.000 0.978 169 G CA 0.220 45.269 45.100 -0.085 0.000 0.632 169 G HN 0.901 nan 8.290 nan 0.000 0.537 170 R N 0.677 121.161 120.500 -0.025 0.000 2.643 170 R HA 0.505 4.845 4.340 -0.000 0.000 0.270 170 R C 0.823 177.174 176.300 0.085 0.000 1.061 170 R CA 0.177 56.330 56.100 0.088 0.000 1.107 170 R CB 0.457 30.883 30.300 0.210 0.000 0.999 170 R HN 1.713 nan 8.270 nan 0.000 0.460 171 G N 1.875 110.812 108.800 0.229 0.000 2.690 171 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.686 171 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.686 171 G C -2.994 171.945 174.900 0.065 0.000 1.277 171 G CA -1.094 44.154 45.100 0.247 0.000 0.799 171 G HN 0.463 nan 8.290 nan 0.000 0.613 172 P HA 0.599 nan 4.420 nan 0.000 0.281 172 P C -0.102 177.241 177.300 0.071 0.000 1.264 172 P CA -0.788 62.383 63.100 0.118 0.000 0.824 172 P CB 0.739 32.489 31.700 0.084 0.000 1.092 173 L N 1.170 122.375 121.223 -0.031 0.000 2.268 173 L HA 0.455 4.795 4.340 -0.000 0.000 0.289 173 L C 1.249 178.112 176.870 -0.011 0.000 1.064 173 L CA -0.174 54.560 54.840 -0.177 0.000 0.824 173 L CB -0.072 41.528 42.059 -0.765 0.000 1.202 173 L HN 0.441 nan 8.230 nan 0.000 0.433 174 G N 2.983 111.867 108.800 0.139 0.000 2.562 174 G HA2 0.310 4.270 3.960 -0.000 0.000 0.275 174 G HA3 0.310 4.270 3.960 -0.000 0.000 0.275 174 G C -1.750 173.293 174.900 0.238 0.000 1.196 174 G CA -1.074 44.116 45.100 0.149 0.000 0.908 174 G HN 0.408 nan 8.290 nan 0.000 0.524 175 P HA -0.114 nan 4.420 nan 0.000 0.217 175 P C 1.075 178.459 177.300 0.140 0.000 1.148 175 P CA 1.015 64.211 63.100 0.161 0.000 0.828 175 P CB 0.205 31.956 31.700 0.084 0.000 0.783 176 N N -0.924 117.835 118.700 0.098 0.000 2.322 176 N HA -0.038 4.702 4.740 -0.000 0.000 0.194 176 N C 1.542 177.034 175.510 -0.030 0.000 1.126 176 N CA 0.047 53.096 53.050 -0.002 0.000 0.845 176 N CB -0.734 37.748 38.487 -0.008 0.000 0.976 176 N HN 0.458 nan 8.380 nan 0.000 0.475 177 W N 2.098 123.385 121.300 -0.022 0.000 2.296 177 W HA -0.194 4.465 4.660 -0.000 0.000 0.296 177 W C 1.056 177.556 176.519 -0.031 0.000 1.220 177 W CA 0.619 57.952 57.345 -0.020 0.000 1.223 177 W CB -0.832 28.612 29.460 -0.027 0.000 1.139 177 W HN 0.028 nan 8.180 nan 0.000 0.534 178 K N 0.548 120.327 120.400 -1.035 0.000 1.967 178 K HA -0.252 4.068 4.320 -0.000 0.000 0.212 178 K C 2.263 178.593 176.600 -0.451 0.000 1.044 178 K CA 1.962 57.680 56.287 -0.948 0.000 0.942 178 K CB -0.631 31.320 32.500 -0.916 0.000 0.726 178 K HN -0.086 nan 8.250 nan 0.000 0.440 179 Q N 0.957 120.559 119.800 -0.331 0.000 2.103 179 Q HA -0.331 4.009 4.340 -0.000 0.000 0.213 179 Q C 2.082 178.005 176.000 -0.128 0.000 1.008 179 Q CA 3.089 58.775 55.803 -0.195 0.000 0.879 179 Q CB -0.661 27.993 28.738 -0.139 0.000 0.946 179 Q HN 0.437 nan 8.270 nan 0.000 0.413 180 E N 0.474 120.624 120.200 -0.083 0.000 2.021 180 E HA -0.234 4.115 4.350 -0.000 0.000 0.200 180 E C 1.965 178.564 176.600 -0.002 0.000 1.015 180 E CA 1.616 58.010 56.400 -0.009 0.000 0.824 180 E CB -1.349 28.385 29.700 0.056 0.000 0.762 180 E HN 0.498 nan 8.360 nan 0.000 0.454 181 L N -0.037 121.186 121.223 -0.001 0.000 2.151 181 L HA -0.266 4.074 4.340 -0.000 0.000 0.219 181 L C 2.747 179.603 176.870 -0.025 0.000 1.083 181 L CA 2.098 56.949 54.840 0.018 0.000 0.782 181 L CB -0.437 41.565 42.059 -0.096 0.000 0.891 181 L HN 0.381 nan 8.230 nan 0.000 0.439 182 V N -0.172 119.674 119.914 -0.113 0.000 2.719 182 V HA -0.178 3.942 4.120 -0.000 0.000 0.252 182 V C 1.747 177.834 176.094 -0.011 0.000 1.065 182 V CA 1.392 63.635 62.300 -0.094 0.000 1.086 182 V CB -0.454 31.274 31.823 -0.158 0.000 0.700 182 V HN 0.540 nan 8.190 nan 0.000 0.467 183 N N 0.681 119.378 118.700 -0.007 0.000 2.571 183 N HA 0.045 4.785 4.740 -0.000 0.000 0.189 183 N C 0.632 176.165 175.510 0.038 0.000 1.154 183 N CA 0.798 53.856 53.050 0.012 0.000 0.907 183 N CB -0.222 38.268 38.487 0.006 0.000 0.977 183 N HN 0.710 nan 8.380 nan 0.000 0.449 184 Q N -0.311 119.527 119.800 0.064 0.000 2.423 184 Q HA 0.675 5.015 4.340 -0.000 0.000 0.278 184 Q C 0.949 177.006 176.000 0.095 0.000 1.097 184 Q CA -0.253 55.595 55.803 0.074 0.000 0.809 184 Q CB 0.695 29.479 28.738 0.077 0.000 1.391 184 Q HN 0.199 nan 8.270 nan 0.000 0.428 185 K N 0.447 120.891 120.400 0.074 0.000 1.974 185 K HA -0.050 4.270 4.320 -0.000 0.000 0.211 185 K C 1.004 177.647 176.600 0.072 0.000 1.039 185 K CA 1.738 58.066 56.287 0.068 0.000 0.947 185 K CB -0.729 31.799 32.500 0.048 0.000 0.735 185 K HN 1.036 nan 8.250 nan 0.000 0.441 186 D N 0.014 120.452 120.400 0.064 0.000 2.948 186 D HA 0.134 4.774 4.640 -0.000 0.000 0.241 186 D C -0.658 175.694 176.300 0.087 0.000 1.198 186 D CA -0.347 53.690 54.000 0.060 0.000 0.926 186 D CB -1.482 39.347 40.800 0.048 0.000 1.151 186 D HN 0.271 nan 8.370 nan 0.000 0.441 187 C N 1.719 121.087 119.300 0.114 0.000 2.478 187 C HA 0.442 4.902 4.460 -0.000 0.000 0.334 187 C C -2.213 172.875 174.990 0.163 0.000 1.106 187 C CA -1.410 57.710 59.018 0.171 0.000 1.363 187 C CB 1.063 28.932 27.740 0.216 0.000 1.941 187 C HN 0.338 nan 8.230 nan 0.000 0.436 188 P HA 0.547 nan 4.420 nan 0.000 0.274 188 P C -1.108 176.292 177.300 0.167 0.000 1.256 188 P CA 0.186 63.294 63.100 0.014 0.000 0.795 188 P CB 0.569 32.310 31.700 0.068 0.000 1.038 192 A N 4.568 127.289 122.820 -0.165 0.000 2.253 192 A HA 0.661 4.981 4.320 -0.000 0.000 0.316 192 A C -1.134 176.353 177.584 -0.163 0.000 1.327 192 A CA -0.189 51.743 52.037 -0.175 0.000 0.917 192 A CB 0.088 18.980 19.000 -0.179 0.000 1.162 192 A HN 0.863 nan 8.150 nan 0.000 0.535 193 Y N 2.513 122.760 120.300 -0.089 0.000 2.691 193 Y HA 0.208 4.758 4.550 -0.000 0.000 0.338 193 Y C 0.517 176.505 175.900 0.146 0.000 1.148 193 Y CA 0.135 58.256 58.100 0.035 0.000 1.430 193 Y CB 0.564 39.042 38.460 0.030 0.000 1.303 193 Y HN 0.503 nan 8.280 nan 0.000 0.499 194 K N 3.853 124.393 120.400 0.233 0.000 2.266 194 K HA 0.274 4.594 4.320 -0.000 0.000 0.274 194 K C -0.951 175.862 176.600 0.355 0.000 1.090 194 K CA -0.865 55.551 56.287 0.216 0.000 0.925 194 K CB 1.121 33.622 32.500 0.001 0.000 1.225 194 K HN 0.354 nan 8.250 nan 0.000 0.458 195 L N 4.359 125.731 121.223 0.247 0.000 2.315 195 L HA 0.193 4.533 4.340 -0.000 0.000 0.283 195 L C -0.866 176.107 176.870 0.171 0.000 1.089 195 L CA -0.214 54.714 54.840 0.147 0.000 0.833 195 L CB 1.023 42.979 42.059 -0.171 0.000 1.170 195 L HN 0.278 nan 8.230 nan 0.000 0.442 196 V N 4.630 124.726 119.914 0.303 0.000 2.417 196 V HA 0.510 4.630 4.120 -0.000 0.000 0.291 196 V C 0.018 176.268 176.094 0.261 0.000 1.024 196 V CA -0.469 62.013 62.300 0.303 0.000 0.861 196 V CB 1.836 33.932 31.823 0.456 0.000 0.985 196 V HN 0.848 nan 8.190 nan 0.000 0.436 197 T N 4.657 119.289 114.554 0.130 0.000 2.770 197 T HA 0.603 4.953 4.350 -0.000 0.000 0.283 197 T C -0.414 174.310 174.700 0.041 0.000 0.988 197 T CA -0.386 61.780 62.100 0.110 0.000 0.957 197 T CB 1.489 70.394 68.868 0.062 0.000 0.930 197 T HN 0.319 nan 8.240 nan 0.000 0.443 198 V N 3.857 123.820 119.914 0.081 0.000 2.495 198 V HA 0.626 4.745 4.120 -0.000 0.000 0.298 198 V C -0.082 176.066 176.094 0.089 0.000 1.031 198 V CA -0.861 61.444 62.300 0.008 0.000 0.871 198 V CB 1.903 33.663 31.823 -0.104 0.000 0.988 198 V HN 0.786 nan 8.190 nan 0.000 0.432 199 K N 4.009 124.453 120.400 0.073 0.000 2.427 199 K HA 0.654 4.974 4.320 -0.000 0.000 0.252 199 K C -1.963 174.833 176.600 0.325 0.000 0.931 199 K CA -0.565 55.811 56.287 0.149 0.000 0.793 199 K CB 1.907 34.452 32.500 0.074 0.000 1.211 199 K HN 0.542 nan 8.250 nan 0.000 0.426 200 F N 2.740 122.804 119.950 0.189 0.000 3.167 200 F HA 0.292 4.819 4.527 -0.000 0.000 0.389 200 F C -1.058 174.890 175.800 0.246 0.000 1.233 200 F CA -0.269 57.903 58.000 0.285 0.000 1.238 200 F CB 0.799 39.983 39.000 0.306 0.000 1.971 200 F HN 0.597 nan 8.300 nan 0.000 0.651 201 K N 4.801 125.217 120.400 0.027 0.000 2.219 201 K HA 0.424 4.744 4.320 -0.000 0.000 0.280 201 K C -1.564 175.063 176.600 0.046 0.000 1.104 201 K CA -0.269 56.056 56.287 0.063 0.000 0.925 201 K CB 0.639 33.162 32.500 0.039 0.000 1.261 201 K HN 0.558 nan 8.250 nan 0.000 0.445 202 W N 3.906 125.184 121.300 -0.036 0.000 3.211 202 W HA 0.335 4.995 4.660 -0.000 0.000 0.335 202 W C -1.653 174.976 176.519 0.184 0.000 1.113 202 W CA -2.418 54.939 57.345 0.021 0.000 1.235 202 W CB 0.764 30.179 29.460 -0.074 0.000 1.365 202 W HN 0.692 nan 8.180 nan 0.000 0.476 203 W N 6.501 128.006 121.300 0.341 0.000 2.417 203 W HA 0.361 5.021 4.660 -0.000 0.000 0.332 203 W C 1.413 178.130 176.519 0.330 0.000 1.413 203 W CA 3.271 60.769 57.345 0.255 0.000 1.299 203 W CB 0.446 29.988 29.460 0.137 0.000 1.304 203 W HN 0.928 nan 8.180 nan 0.000 0.565 204 G N 3.849 112.415 108.800 -0.390 0.000 2.205 204 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.261 204 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.261 204 G C 0.410 175.230 174.900 -0.134 0.000 0.980 204 G CA 0.505 45.298 45.100 -0.512 0.000 0.632 204 G HN 0.627 nan 8.290 nan 0.000 0.533 205 L N -0.211 121.052 121.223 0.067 0.000 2.878 205 L HA 0.344 4.684 4.340 -0.000 0.000 0.253 205 L C 2.324 179.270 176.870 0.127 0.000 1.135 205 L CA 0.758 55.634 54.840 0.060 0.000 0.943 205 L CB 0.063 42.143 42.059 0.035 0.000 1.307 205 L HN 0.309 nan 8.230 nan 0.000 0.545 206 Q N 1.010 120.936 119.800 0.209 0.000 1.935 206 Q HA -0.269 4.071 4.340 -0.000 0.000 0.212 206 Q C 1.602 177.676 176.000 0.124 0.000 1.008 206 Q CA 2.509 58.456 55.803 0.241 0.000 0.868 206 Q CB -0.042 28.803 28.738 0.177 0.000 0.946 206 Q HN 0.532 nan 8.270 nan 0.000 0.418 207 N N 0.490 119.217 118.700 0.046 0.000 2.061 207 N HA -0.218 4.522 4.740 -0.000 0.000 0.193 207 N C 1.800 177.316 175.510 0.011 0.000 1.030 207 N CA 1.296 54.359 53.050 0.023 0.000 0.856 207 N CB -0.362 38.115 38.487 -0.016 0.000 1.023 207 N HN 0.264 nan 8.380 nan 0.000 0.424 208 K N 1.075 121.448 120.400 -0.045 0.000 2.020 208 K HA -0.129 4.191 4.320 -0.000 0.000 0.212 208 K C 2.066 178.664 176.600 -0.005 0.000 1.050 208 K CA 1.306 57.535 56.287 -0.097 0.000 0.929 208 K CB -0.019 32.333 32.500 -0.247 0.000 0.714 208 K HN -0.034 nan 8.250 nan 0.000 0.443 209 V N 1.251 121.149 119.914 -0.026 0.000 2.379 209 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 209 V C 1.964 178.113 176.094 0.090 0.000 1.044 209 V CA 1.615 63.879 62.300 -0.061 0.000 1.036 209 V CB -0.356 31.093 31.823 -0.623 0.000 0.664 209 V HN 0.368 nan 8.190 nan 0.000 0.453 210 E N 0.378 120.653 120.200 0.125 0.000 2.058 210 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 210 E C 2.082 178.812 176.600 0.216 0.000 0.997 210 E CA 1.468 57.980 56.400 0.187 0.000 0.801 210 E CB -0.228 29.588 29.700 0.194 0.000 0.746 210 E HN 0.550 nan 8.360 nan 0.000 0.450 211 N N 0.298 119.101 118.700 0.171 0.000 2.188 211 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 211 N C 1.666 177.276 175.510 0.167 0.000 1.018 211 N CA 0.720 53.865 53.050 0.158 0.000 0.858 211 N CB -0.268 38.272 38.487 0.089 0.000 0.989 211 N HN 0.135 nan 8.380 nan 0.000 0.426 212 F N 1.860 121.837 119.950 0.044 0.000 2.134 212 F HA -0.019 4.508 4.527 -0.000 0.000 0.299 212 F C 2.134 177.938 175.800 0.006 0.000 1.097 212 F CA 1.052 59.081 58.000 0.047 0.000 1.264 212 F CB -0.241 38.826 39.000 0.111 0.000 1.001 212 F HN -0.103 nan 8.300 nan 0.000 0.479 213 I N -0.237 120.328 120.570 -0.008 0.000 2.226 213 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 213 I C 2.399 178.353 176.117 -0.271 0.000 1.100 213 I CA 1.256 62.447 61.300 -0.181 0.000 1.374 213 I CB -0.800 37.185 38.000 -0.026 0.000 1.057 213 I HN 0.235 nan 8.210 nan 0.000 0.413 214 H N 1.068 120.086 119.070 -0.087 0.000 2.423 214 H HA -0.082 4.473 4.556 -0.000 0.000 0.297 214 H C 2.100 177.349 175.328 -0.131 0.000 1.075 214 H CA 1.059 57.076 56.048 -0.052 0.000 1.342 214 H CB 0.125 29.921 29.762 0.057 0.000 1.395 214 H HN 0.127 nan 8.280 nan 0.000 0.530 215 K N 0.629 120.997 120.400 -0.054 0.000 2.155 215 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 215 K C 2.087 178.524 176.600 -0.272 0.000 1.052 215 K CA 0.633 56.842 56.287 -0.130 0.000 0.948 215 K CB 0.081 32.521 32.500 -0.100 0.000 0.728 215 K HN 0.354 nan 8.250 nan 0.000 0.448 216 Q N 0.446 119.983 119.800 -0.438 0.000 2.137 216 Q HA -0.063 4.277 4.340 -0.000 0.000 0.198 216 Q C 1.824 177.567 176.000 -0.428 0.000 0.960 216 Q CA 0.837 56.370 55.803 -0.451 0.000 0.847 216 Q CB -0.013 28.366 28.738 -0.597 0.000 0.915 216 Q HN 0.175 nan 8.270 nan 0.000 0.448 217 E N 1.090 120.983 120.200 -0.511 0.000 2.077 217 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 217 E C 1.914 177.860 176.600 -1.091 0.000 0.989 217 E CA 0.936 56.861 56.400 -0.792 0.000 0.800 217 E CB -0.188 29.002 29.700 -0.850 0.000 0.746 217 E HN 0.265 nan 8.360 nan 0.000 0.452 218 R N 0.614 120.626 120.500 -0.813 0.000 2.120 218 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 218 R C 2.365 178.494 176.300 -0.285 0.000 1.123 218 R CA 1.389 57.126 56.100 -0.606 0.000 0.975 218 R CB -0.061 30.131 30.300 -0.179 0.000 0.866 218 R HN 0.026 nan 8.270 nan 0.000 0.446 219 R N 0.234 120.589 120.500 -0.242 0.000 2.090 219 R HA -0.113 4.227 4.340 -0.000 0.000 0.228 219 R C 2.104 178.355 176.300 -0.082 0.000 1.110 219 R CA 1.112 57.141 56.100 -0.120 0.000 0.973 219 R CB -0.236 29.990 30.300 -0.124 0.000 0.869 219 R HN 0.262 nan 8.270 nan 0.000 0.440 220 L N 0.373 121.499 121.223 -0.161 0.000 2.023 220 L HA 0.008 4.348 4.340 -0.000 0.000 0.205 220 L C 1.989 178.967 176.870 0.179 0.000 1.073 220 L CA 1.607 56.420 54.840 -0.045 0.000 0.745 220 L CB -0.419 41.560 42.059 -0.133 0.000 0.900 220 L HN 0.176 nan 8.230 nan 0.000 0.435 221 F N -1.076 118.858 119.950 -0.027 0.000 2.192 221 F HA -0.285 4.242 4.527 -0.000 0.000 0.301 221 F C 2.260 178.239 175.800 0.299 0.000 1.079 221 F CA 0.981 59.080 58.000 0.165 0.000 1.303 221 F CB -0.748 38.299 39.000 0.078 0.000 1.024 221 F HN 0.140 nan 8.300 nan 0.000 0.494 222 T N -0.208 114.530 114.554 0.307 0.000 2.668 222 T HA -0.144 4.206 4.350 -0.000 0.000 0.262 222 T C 1.618 176.417 174.700 0.165 0.000 1.045 222 T CA 1.371 63.600 62.100 0.215 0.000 1.152 222 T CB -0.315 68.622 68.868 0.115 0.000 0.864 222 T HN 0.132 nan 8.240 nan 0.000 0.419 223 N N 0.771 119.537 118.700 0.110 0.000 2.142 223 N HA 0.003 4.743 4.740 -0.000 0.000 0.186 223 N C 1.506 177.015 175.510 -0.003 0.000 1.023 223 N CA 0.671 53.740 53.050 0.032 0.000 0.852 223 N CB -0.649 37.847 38.487 0.015 0.000 0.998 223 N HN 0.286 nan 8.380 nan 0.000 0.424 224 F N 1.542 121.447 119.950 -0.075 0.000 2.065 224 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 224 F C 2.162 177.801 175.800 -0.268 0.000 1.112 224 F CA 1.899 59.786 58.000 -0.188 0.000 1.212 224 F CB -0.580 38.306 39.000 -0.190 0.000 0.975 224 F HN 0.189 nan 8.300 nan 0.000 0.476 225 H N -0.933 118.183 119.070 0.077 0.000 2.457 225 H HA 0.010 4.566 4.556 -0.000 0.000 0.294 225 H C 2.315 177.592 175.328 -0.086 0.000 1.064 225 H CA 1.405 57.460 56.048 0.012 0.000 1.330 225 H CB -0.112 29.765 29.762 0.193 0.000 1.395 225 H HN 0.194 nan 8.280 nan 0.000 0.541 226 R N 0.657 121.142 120.500 -0.025 0.000 2.066 226 R HA -0.141 4.198 4.340 -0.000 0.000 0.232 226 R C 2.463 178.570 176.300 -0.322 0.000 1.131 226 R CA 1.663 57.692 56.100 -0.119 0.000 0.955 226 R CB -0.098 30.140 30.300 -0.104 0.000 0.851 226 R HN 0.575 nan 8.270 nan 0.000 0.432 227 Q N 0.863 120.321 119.800 -0.572 0.000 2.119 227 Q HA -0.168 4.172 4.340 -0.000 0.000 0.201 227 Q C 2.205 177.470 176.000 -1.225 0.000 0.972 227 Q CA 1.332 56.417 55.803 -1.196 0.000 0.847 227 Q CB -0.501 27.317 28.738 -1.534 0.000 0.903 227 Q HN 0.347 nan 8.270 nan 0.000 0.433 228 L N 0.399 121.155 121.223 -0.779 0.000 2.021 228 L HA -0.206 4.134 4.340 -0.000 0.000 0.215 228 L C 2.455 179.372 176.870 0.080 0.000 1.074 228 L CA 1.899 56.522 54.840 -0.362 0.000 0.760 228 L CB -0.352 41.445 42.059 -0.438 0.000 0.889 228 L HN 0.250 nan 8.230 nan 0.000 0.433 229 F N -0.554 119.323 119.950 -0.121 0.000 2.128 229 F HA -0.189 4.338 4.527 -0.000 0.000 0.295 229 F C 2.335 177.975 175.800 -0.266 0.000 1.100 229 F CA 1.558 59.549 58.000 -0.015 0.000 1.260 229 F CB -0.527 38.461 39.000 -0.020 0.000 1.009 229 F HN 0.051 nan 8.300 nan 0.000 0.476 230 C N 0.183 119.189 119.300 -0.491 0.000 2.460 230 C HA -0.150 4.310 4.460 -0.000 0.000 0.291 230 C C 1.248 175.762 174.990 -0.793 0.000 1.493 230 C CA 0.291 58.625 59.018 -1.140 0.000 1.748 230 C CB -2.189 25.095 27.740 -0.759 0.000 1.656 230 C HN 0.635 nan 8.230 nan 0.000 0.576 231 W N -0.823 120.218 121.300 -0.430 0.000 2.966 231 W HA 0.337 4.997 4.660 -0.000 0.000 0.406 231 W C 1.422 177.765 176.519 -0.292 0.000 1.027 231 W CA -0.992 56.228 57.345 -0.208 0.000 1.930 231 W CB -1.042 28.468 29.460 0.083 0.000 1.144 231 W HN 0.151 nan 8.180 nan 0.000 0.626 232 L N 1.510 122.577 121.223 -0.261 0.000 1.971 232 L HA -0.227 4.113 4.340 -0.000 0.000 0.215 232 L C 1.662 178.062 176.870 -0.782 0.000 1.072 232 L CA 2.228 56.626 54.840 -0.736 0.000 0.758 232 L CB -0.799 40.970 42.059 -0.483 0.000 0.889 232 L HN -0.185 nan 8.230 nan 0.000 0.433 233 D N -0.763 119.444 120.400 -0.322 0.000 2.351 233 D HA -0.151 4.489 4.640 -0.000 0.000 0.216 233 D C 2.061 178.188 176.300 -0.288 0.000 0.968 233 D CA 0.807 54.654 54.000 -0.255 0.000 0.899 233 D CB 0.018 40.770 40.800 -0.080 0.000 0.907 233 D HN 0.467 nan 8.370 nan 0.000 0.514 234 K N -0.137 120.054 120.400 -0.348 0.000 2.211 234 K HA 0.008 4.328 4.320 -0.000 0.000 0.201 234 K C 1.823 178.148 176.600 -0.458 0.000 1.052 234 K CA 0.517 56.597 56.287 -0.344 0.000 0.973 234 K CB 0.163 32.475 32.500 -0.314 0.000 0.766 234 K HN 0.340 nan 8.250 nan 0.000 0.466 235 W N -1.223 119.724 121.300 -0.589 0.000 2.975 235 W HA 0.223 4.882 4.660 -0.000 0.000 0.316 235 W C 1.037 177.411 176.519 -0.242 0.000 1.131 235 W CA -0.189 56.846 57.345 -0.518 0.000 1.624 235 W CB -0.595 28.453 29.460 -0.686 0.000 1.038 235 W HN -0.255 nan 8.180 nan 0.000 0.571 236 V N 2.937 122.435 119.914 -0.692 0.000 2.594 236 V HA -0.204 3.915 4.120 -0.000 0.000 0.253 236 V C 1.042 177.020 176.094 -0.194 0.000 1.069 236 V CA 2.279 64.246 62.300 -0.555 0.000 1.082 236 V CB -0.363 31.079 31.823 -0.636 0.000 0.680 236 V HN -0.047 nan 8.190 nan 0.000 0.469 237 D N 0.170 120.479 120.400 -0.151 0.000 2.434 237 D HA 0.209 4.849 4.640 -0.000 0.000 0.232 237 D C 0.023 176.311 176.300 -0.019 0.000 1.166 237 D CA 0.030 53.988 54.000 -0.070 0.000 0.830 237 D CB 0.343 41.100 40.800 -0.071 0.000 0.960 237 D HN 0.328 nan 8.370 nan 0.000 0.497 238 L N 0.619 121.855 121.223 0.021 0.000 2.360 238 L HA 0.270 4.610 4.340 -0.000 0.000 0.271 238 L C 1.182 178.081 176.870 0.048 0.000 1.057 238 L CA -0.209 54.659 54.840 0.046 0.000 0.803 238 L CB 1.645 43.755 42.059 0.084 0.000 1.207 238 L HN -0.072 nan 8.230 nan 0.000 0.445 242 D N 1.520 121.934 120.400 0.024 0.000 2.182 242 D HA -0.118 4.522 4.640 -0.000 0.000 0.201 242 D C 1.919 178.240 176.300 0.036 0.000 0.986 242 D CA 1.271 55.288 54.000 0.029 0.000 0.847 242 D CB -0.234 40.587 40.800 0.033 0.000 0.942 242 D HN 0.061 nan 8.370 nan 0.000 0.467 243 I N 0.745 121.339 120.570 0.039 0.000 2.193 243 I HA -0.114 4.056 4.170 -0.000 0.000 0.240 243 I C 2.646 178.771 176.117 0.013 0.000 1.084 243 I CA 0.913 62.235 61.300 0.036 0.000 1.365 243 I CB -1.036 36.983 38.000 0.031 0.000 1.064 243 I HN 0.260 nan 8.210 nan 0.000 0.410 244 R N 0.873 121.380 120.500 0.012 0.000 2.200 244 R HA -0.119 4.220 4.340 -0.000 0.000 0.234 244 R C 1.555 177.855 176.300 -0.000 0.000 1.127 244 R CA 0.776 56.880 56.100 0.006 0.000 0.989 244 R CB -1.098 29.209 30.300 0.013 0.000 0.869 244 R HN 0.410 nan 8.270 nan 0.000 0.459 248 E N 1.927 122.108 120.200 -0.032 0.000 2.070 248 E HA -0.261 4.089 4.350 -0.000 0.000 0.197 248 E C 2.013 178.592 176.600 -0.035 0.000 1.004 248 E CA 2.716 59.098 56.400 -0.029 0.000 0.805 248 E CB -1.345 28.344 29.700 -0.019 0.000 0.744 248 E HN 0.427 nan 8.360 nan 0.000 0.451 249 E N 0.150 120.327 120.200 -0.037 0.000 2.085 249 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 249 E C 2.372 178.942 176.600 -0.051 0.000 0.994 249 E CA 1.889 58.264 56.400 -0.041 0.000 0.801 249 E CB -1.434 28.241 29.700 -0.043 0.000 0.743 249 E HN 0.576 nan 8.360 nan 0.000 0.453 250 T N -0.022 114.495 114.554 -0.061 0.000 2.821 250 T HA 0.008 4.358 4.350 -0.000 0.000 0.267 250 T C 2.506 177.170 174.700 -0.058 0.000 1.046 250 T CA 2.498 64.557 62.100 -0.069 0.000 1.139 250 T CB -0.493 68.320 68.868 -0.092 0.000 0.871 250 T HN 0.704 nan 8.240 nan 0.000 0.454 251 K N 1.518 121.885 120.400 -0.055 0.000 2.032 251 K HA -0.236 4.084 4.320 -0.000 0.000 0.218 251 K C 2.490 179.061 176.600 -0.048 0.000 1.054 251 K CA 2.605 58.859 56.287 -0.053 0.000 0.941 251 K CB -1.698 30.771 32.500 -0.052 0.000 0.720 251 K HN 0.571 nan 8.250 nan 0.000 0.449 252 R N 0.728 121.201 120.500 -0.044 0.000 2.066 252 R HA -0.112 4.227 4.340 -0.000 0.000 0.232 252 R C 2.592 178.868 176.300 -0.041 0.000 1.131 252 R CA 2.043 58.119 56.100 -0.040 0.000 0.955 252 R CB -1.162 29.118 30.300 -0.034 0.000 0.851 252 R HN 0.845 nan 8.270 nan 0.000 0.432 253 Q N 0.264 120.037 119.800 -0.045 0.000 2.061 253 Q HA -0.056 4.284 4.340 -0.000 0.000 0.204 253 Q C 2.437 178.411 176.000 -0.044 0.000 0.984 253 Q CA 1.851 57.627 55.803 -0.046 0.000 0.846 253 Q CB -0.347 28.358 28.738 -0.053 0.000 0.902 253 Q HN 0.582 nan 8.270 nan 0.000 0.421 254 L N 0.684 121.881 121.223 -0.044 0.000 1.990 254 L HA -0.269 4.071 4.340 -0.000 0.000 0.213 254 L C 1.916 178.763 176.870 -0.040 0.000 1.072 254 L CA 1.265 56.083 54.840 -0.036 0.000 0.755 254 L CB -0.607 41.434 42.059 -0.029 0.000 0.889 254 L HN 0.211 nan 8.230 nan 0.000 0.432 255 D N 0.255 120.629 120.400 -0.043 0.000 2.158 255 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 255 D C 1.353 177.623 176.300 -0.049 0.000 0.995 255 D CA 1.457 55.428 54.000 -0.049 0.000 0.846 255 D CB -0.250 40.523 40.800 -0.046 0.000 0.941 255 D HN 0.535 nan 8.370 nan 0.000 0.456 259 Q N 0.833 120.595 119.800 -0.064 0.000 2.020 259 Q HA 0.008 4.348 4.340 -0.000 0.000 0.198 259 Q C 1.968 177.943 176.000 -0.042 0.000 0.974 259 Q CA 2.142 57.911 55.803 -0.056 0.000 0.829 259 Q CB -0.706 28.001 28.738 -0.052 0.000 0.894 259 Q HN 0.421 nan 8.270 nan 0.000 0.433 260 K N 0.507 120.885 120.400 -0.037 0.000 2.404 260 K HA 0.312 4.632 4.320 -0.000 0.000 0.194 260 K C 0.012 176.597 176.600 -0.026 0.000 1.023 260 K CA 0.580 56.849 56.287 -0.029 0.000 1.094 260 K CB 0.019 32.502 32.500 -0.027 0.000 0.841 260 K HN 0.649 nan 8.250 nan 0.000 0.523 261 D N -0.022 120.362 120.400 -0.026 0.000 2.272 261 D HA 0.404 5.044 4.640 -0.000 0.000 0.247 261 D C -2.374 173.915 176.300 -0.019 0.000 0.990 261 D CA -1.813 52.174 54.000 -0.022 0.000 0.931 261 D CB 2.124 42.911 40.800 -0.021 0.000 1.195 261 D HN 0.094 nan 8.370 nan 0.000 0.477 262 P HA 0.088 nan 4.420 nan 0.000 0.275 262 P C -0.603 176.691 177.300 -0.011 0.000 1.266 262 P CA -0.464 62.629 63.100 -0.012 0.000 0.793 262 P CB 0.494 32.189 31.700 -0.008 0.000 1.074 263 V N 1.480 121.389 119.914 -0.008 0.000 2.572 263 V HA 0.122 4.242 4.120 -0.000 0.000 0.291 263 V C 1.018 177.110 176.094 -0.003 0.000 1.039 263 V CA 0.491 62.788 62.300 -0.006 0.000 1.055 263 V CB -0.077 31.743 31.823 -0.005 0.000 0.969 263 V HN 0.692 nan 8.190 nan 0.000 0.482 264 K N 3.677 124.077 120.400 -0.000 0.000 2.197 264 K HA 0.910 5.229 4.320 -0.000 0.000 0.247 264 K C 0.134 176.737 176.600 0.005 0.000 1.077 264 K CA -0.168 56.121 56.287 0.003 0.000 0.882 264 K CB 1.802 34.304 32.500 0.003 0.000 1.396 264 K HN 1.206 nan 8.250 nan 0.000 0.482 268 A N 1.490 124.327 122.820 0.029 0.000 2.389 268 A HA 0.919 5.239 4.320 -0.000 0.000 0.293 268 A C -1.000 176.643 177.584 0.099 0.000 1.186 268 A CA -0.585 51.498 52.037 0.076 0.000 0.828 268 A CB 1.145 20.237 19.000 0.153 0.000 1.369 268 A HN 0.830 nan 8.150 nan 0.000 0.446 269 D N 0.000 120.518 120.400 0.196 0.000 6.856 269 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 269 D CA 0.000 54.111 54.000 0.186 0.000 0.868 269 D CB 0.000 40.901 40.800 0.169 0.000 0.688 269 D HN 0.000 nan 8.370 nan 0.000 0.683