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 2fbo_1_J DATA FIRST_RESID 3 DATA SEQUENCE SIMTVRTTHT EVEVHAGGTV ELPcSYQLAN DTQPPVISWL KGASPDRSTK DATA SEQUENCE VFKGNYNWQG EGLGFVESDS YKESFGDFLG RASVANLAAP TLRLTHVHPQ DATA SEQUENCE DGGRYWcQVA QWSIRTEFGL DAKSVVLKVT GHTPSNNVHV STAEVVQVDE DATA SEQUENCE GNDITMTcPC TDCANANVTW YTGPTFFENY ETGTYQPLAN KNQFGITWFS DATA SEQUENCE SEIAGRASFS GARNLVIRAA KITDAGRVWc ELATGQGELD ADRSSTILKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.663 174.600 0.104 0.000 1.055 3 S CA 0.000 58.234 58.200 0.057 0.000 1.107 3 S CB 0.000 63.243 63.200 0.071 0.000 0.593 4 I N 3.062 123.710 120.570 0.129 0.000 2.441 4 I HA 0.593 4.763 4.170 0.000 0.000 0.295 4 I C -0.161 176.059 176.117 0.171 0.000 0.994 4 I CA -0.618 60.795 61.300 0.189 0.000 1.144 4 I CB 1.703 39.820 38.000 0.194 0.000 1.314 4 I HN 0.688 nan 8.210 nan 0.000 0.445 5 M N 5.771 125.476 119.600 0.176 0.000 2.157 5 M HA 0.531 5.011 4.480 0.000 0.000 0.354 5 M C -0.835 175.549 176.300 0.139 0.000 1.170 5 M CA 0.477 55.879 55.300 0.170 0.000 1.060 5 M CB 0.917 33.605 32.600 0.147 0.000 1.615 5 M HN 0.583 nan 8.290 nan 0.000 0.460 6 T N 4.591 119.241 114.554 0.160 0.000 2.881 6 T HA 0.602 4.952 4.350 0.000 0.000 0.291 6 T C -1.197 173.600 174.700 0.160 0.000 0.990 6 T CA -0.587 61.585 62.100 0.120 0.000 0.976 6 T CB 1.257 70.180 68.868 0.092 0.000 0.970 6 T HN 0.472 nan 8.240 nan 0.000 0.438 7 V N 4.603 124.596 119.914 0.132 0.000 2.472 7 V HA 0.601 4.721 4.120 0.000 0.000 0.290 7 V C 0.071 176.237 176.094 0.119 0.000 1.037 7 V CA -0.744 61.647 62.300 0.151 0.000 0.908 7 V CB 1.655 33.552 31.823 0.124 0.000 0.985 7 V HN 0.710 nan 8.190 nan 0.000 0.454 8 R N 2.091 122.667 120.500 0.126 0.000 2.750 8 R HA 0.764 5.104 4.340 0.000 0.000 0.281 8 R C -0.879 175.492 176.300 0.117 0.000 0.972 8 R CA -0.679 55.486 56.100 0.108 0.000 0.912 8 R CB 2.398 32.753 30.300 0.092 0.000 1.187 8 R HN 0.811 nan 8.270 nan 0.000 0.464 9 T N -2.263 112.360 114.554 0.115 0.000 2.881 9 T HA 0.194 4.544 4.350 0.000 0.000 0.290 9 T C 0.941 175.713 174.700 0.121 0.000 1.000 9 T CA -0.788 61.390 62.100 0.131 0.000 0.978 9 T CB 1.826 70.769 68.868 0.125 0.000 0.997 9 T HN 0.689 nan 8.240 nan 0.000 0.443 10 T N -0.762 113.889 114.554 0.162 0.000 3.014 10 T HA 0.108 4.458 4.350 0.000 0.000 0.263 10 T C 0.264 174.987 174.700 0.037 0.000 1.078 10 T CA 0.678 62.858 62.100 0.133 0.000 1.135 10 T CB -0.470 68.534 68.868 0.226 0.000 0.895 10 T HN 0.761 nan 8.240 nan 0.000 0.480 11 H N 0.755 119.824 119.070 -0.002 0.000 2.495 11 H HA 0.519 5.075 4.556 0.000 0.000 0.348 11 H C 1.226 176.509 175.328 -0.074 0.000 1.113 11 H CA -0.115 55.909 56.048 -0.040 0.000 1.195 11 H CB 2.057 31.800 29.762 -0.031 0.000 1.521 11 H HN 0.165 nan 8.280 nan 0.000 0.509 12 T N -0.973 113.538 114.554 -0.072 0.000 3.051 12 T HA 0.082 4.433 4.350 0.000 0.000 0.255 12 T C 0.508 175.154 174.700 -0.089 0.000 1.085 12 T CA 0.172 62.146 62.100 -0.210 0.000 1.109 12 T CB 0.490 69.015 68.868 -0.571 0.000 0.921 12 T HN 0.607 nan 8.240 nan 0.000 0.488 13 E N 0.022 120.210 120.200 -0.020 0.000 2.352 13 E HA 0.534 4.884 4.350 0.000 0.000 0.280 13 E C -2.202 174.419 176.600 0.034 0.000 0.930 13 E CA -0.859 55.541 56.400 -0.000 0.000 0.765 13 E CB 2.636 32.326 29.700 -0.017 0.000 1.219 13 E HN 0.067 nan 8.360 nan 0.000 0.434 14 V N 3.217 123.129 119.914 -0.003 0.000 2.577 14 V HA 0.366 4.487 4.120 0.000 0.000 0.303 14 V C -0.432 175.643 176.094 -0.032 0.000 1.042 14 V CA -0.788 61.494 62.300 -0.029 0.000 0.872 14 V CB 1.705 33.463 31.823 -0.109 0.000 0.998 14 V HN 0.719 nan 8.190 nan 0.000 0.423 15 E N 2.528 122.719 120.200 -0.015 0.000 2.222 15 E HA 0.791 5.141 4.350 0.000 0.000 0.272 15 E C -1.675 174.924 176.600 -0.001 0.000 0.982 15 E CA -0.496 55.898 56.400 -0.010 0.000 0.842 15 E CB 2.352 32.051 29.700 -0.001 0.000 1.144 15 E HN 0.496 nan 8.360 nan 0.000 0.397 16 V N 3.618 123.534 119.914 0.004 0.000 2.924 16 V HA 0.232 4.352 4.120 0.000 0.000 0.300 16 V C -1.664 174.464 176.094 0.058 0.000 1.227 16 V CA -0.636 61.693 62.300 0.048 0.000 0.954 16 V CB 1.770 33.590 31.823 -0.006 0.000 1.055 16 V HN 0.823 nan 8.190 nan 0.000 0.429 17 H N 3.513 122.574 119.070 -0.015 0.000 2.707 17 H HA 0.665 5.221 4.556 0.000 0.000 0.359 17 H C 0.802 176.118 175.328 -0.019 0.000 1.113 17 H CA 0.935 56.981 56.048 -0.002 0.000 1.422 17 H CB 1.282 31.041 29.762 -0.005 0.000 1.443 17 H HN 1.038 nan 8.280 nan 0.000 0.591 18 A N 1.822 124.680 122.820 0.063 0.000 2.531 18 A HA 0.391 4.711 4.320 0.000 0.000 0.236 18 A C 1.647 179.229 177.584 -0.005 0.000 1.062 18 A CA 0.634 52.658 52.037 -0.021 0.000 0.760 18 A CB -0.806 18.140 19.000 -0.091 0.000 0.995 18 A HN 1.126 nan 8.150 nan 0.000 0.501 19 G N 1.208 109.984 108.800 -0.039 0.000 2.241 19 G HA2 -0.042 3.918 3.960 0.000 0.000 0.244 19 G HA3 -0.042 3.918 3.960 0.000 0.000 0.244 19 G C 1.024 175.920 174.900 -0.007 0.000 0.998 19 G CA 0.651 45.741 45.100 -0.017 0.000 0.621 19 G HN 1.938 nan 8.290 nan 0.000 0.519 20 G N -0.881 107.913 108.800 -0.009 0.000 2.525 20 G HA2 0.584 4.544 3.960 0.000 0.000 0.287 20 G HA3 0.584 4.544 3.960 0.000 0.000 0.287 20 G C -0.253 174.595 174.900 -0.087 0.000 1.350 20 G CA 0.686 45.758 45.100 -0.046 0.000 1.039 20 G HN 0.644 nan 8.290 nan 0.000 0.513 21 T N -0.945 113.544 114.554 -0.109 0.000 2.856 21 T HA 0.544 4.894 4.350 0.000 0.000 0.283 21 T C -0.973 173.655 174.700 -0.120 0.000 1.008 21 T CA -0.321 61.698 62.100 -0.135 0.000 0.997 21 T CB 1.866 70.635 68.868 -0.165 0.000 0.992 21 T HN 0.483 nan 8.240 nan 0.000 0.454 22 V N 2.154 121.980 119.914 -0.147 0.000 3.040 22 V HA 0.638 4.758 4.120 0.000 0.000 0.312 22 V C -1.486 174.471 176.094 -0.229 0.000 1.115 22 V CA -0.713 61.486 62.300 -0.169 0.000 0.998 22 V CB 2.327 34.050 31.823 -0.168 0.000 1.042 22 V HN 0.939 nan 8.190 nan 0.000 0.433 23 E N 4.635 124.694 120.200 -0.235 0.000 2.224 23 E HA 0.504 4.854 4.350 0.000 0.000 0.265 23 E C -1.475 174.948 176.600 -0.295 0.000 0.878 23 E CA -0.547 55.689 56.400 -0.274 0.000 0.759 23 E CB 2.144 31.716 29.700 -0.213 0.000 1.164 23 E HN 0.543 nan 8.360 nan 0.000 0.414 24 L N 4.776 125.781 121.223 -0.362 0.000 2.277 24 L HA 0.410 4.750 4.340 0.000 0.000 0.284 24 L C -2.373 174.454 176.870 -0.072 0.000 1.028 24 L CA -2.208 52.476 54.840 -0.260 0.000 0.835 24 L CB 0.669 42.491 42.059 -0.395 0.000 1.215 24 L HN 0.188 nan 8.230 nan 0.000 0.425 25 P HA 0.083 nan 4.420 nan 0.000 0.269 25 P C -0.653 176.799 177.300 0.253 0.000 1.209 25 P CA -0.221 62.936 63.100 0.096 0.000 0.776 25 P CB 0.861 32.596 31.700 0.059 0.000 0.876 26 c N 2.639 121.393 118.600 0.256 0.000 3.181 26 c HA 0.683 5.253 4.570 0.000 0.000 0.362 26 c C -1.047 173.173 174.090 0.216 0.000 1.125 26 c CA 0.062 56.541 56.329 0.250 0.000 1.265 26 c CB 0.404 43.098 42.510 0.306 0.000 1.632 26 c HN 0.772 nan 8.230 nan 0.000 0.525 27 S N 3.339 119.156 115.700 0.195 0.000 2.618 27 S HA 0.957 5.427 4.470 0.000 0.000 0.277 27 S C -1.212 173.540 174.600 0.253 0.000 1.138 27 S CA -0.543 57.770 58.200 0.188 0.000 0.844 27 S CB 1.844 65.108 63.200 0.106 0.000 1.127 27 S HN 1.931 nan 8.310 nan 0.000 0.474 28 Y N -2.417 117.937 120.300 0.090 0.000 2.638 28 Y HA 0.840 5.391 4.550 0.000 0.000 0.335 28 Y C -0.958 174.998 175.900 0.093 0.000 1.155 28 Y CA -0.816 57.336 58.100 0.087 0.000 1.046 28 Y CB 0.577 39.090 38.460 0.089 0.000 1.303 28 Y HN 1.032 nan 8.280 nan 0.000 0.460 29 Q N 1.777 121.661 119.800 0.140 0.000 2.323 29 Q HA 0.806 5.146 4.340 0.000 0.000 0.271 29 Q C -2.550 173.576 176.000 0.211 0.000 1.048 29 Q CA -0.642 55.191 55.803 0.050 0.000 0.792 29 Q CB 2.258 31.023 28.738 0.047 0.000 1.280 29 Q HN 1.168 nan 8.270 nan 0.000 0.441 30 L N 1.603 122.943 121.223 0.194 0.000 2.476 30 L HA 0.945 5.285 4.340 0.000 0.000 0.269 30 L C -0.544 176.421 176.870 0.158 0.000 0.965 30 L CA -0.329 54.652 54.840 0.234 0.000 0.845 30 L CB 1.928 44.205 42.059 0.363 0.000 1.259 30 L HN 1.034 nan 8.230 nan 0.000 0.403 31 A N 3.123 126.016 122.820 0.122 0.000 2.288 31 A HA 0.697 5.017 4.320 0.000 0.000 0.328 31 A C 0.888 178.523 177.584 0.085 0.000 1.123 31 A CA 0.059 52.149 52.037 0.088 0.000 0.861 31 A CB 0.784 19.823 19.000 0.063 0.000 1.272 31 A HN 2.036 nan 8.150 nan 0.000 0.490 32 N N -0.398 118.342 118.700 0.065 0.000 2.693 32 N HA -0.141 4.599 4.740 0.000 0.000 0.249 32 N C -0.409 175.146 175.510 0.075 0.000 1.119 32 N CA 1.797 54.881 53.050 0.057 0.000 0.717 32 N CB -1.846 nan 38.487 nan 0.000 1.071 32 N HN 1.112 nan 8.380 nan 0.000 0.555 33 D N -2.005 118.457 120.400 0.105 0.000 2.891 33 D HA 0.443 5.083 4.640 0.000 0.000 0.224 33 D C 0.948 177.356 176.300 0.180 0.000 1.321 33 D CA 0.533 54.614 54.000 0.134 0.000 0.929 33 D CB 1.241 42.130 40.800 0.148 0.000 1.551 33 D HN 0.447 nan 8.370 nan 0.000 0.574 34 T N -0.024 114.645 114.554 0.192 0.000 3.069 34 T HA 0.169 4.520 4.350 0.000 0.000 0.252 34 T C 0.664 175.639 174.700 0.458 0.000 1.053 34 T CA -0.287 61.969 62.100 0.260 0.000 0.964 34 T CB 0.227 69.226 68.868 0.218 0.000 1.005 34 T HN 0.161 nan 8.240 nan 0.000 0.532 35 Q N 2.572 122.573 119.800 0.334 0.000 2.288 35 Q HA 0.319 4.659 4.340 0.000 0.000 0.254 35 Q C -2.693 173.506 176.000 0.332 0.000 0.932 35 Q CA -2.419 53.550 55.803 0.277 0.000 0.902 35 Q CB 1.039 29.843 28.738 0.109 0.000 1.203 35 Q HN 0.204 nan 8.270 nan 0.000 0.415 36 P HA 0.064 nan 4.420 nan 0.000 0.266 36 P C -2.266 175.096 177.300 0.103 0.000 1.215 36 P CA -0.676 62.362 63.100 -0.103 0.000 0.763 36 P CB 0.166 31.580 31.700 -0.476 0.000 0.806 37 P HA 0.087 nan 4.420 nan 0.000 0.276 37 P C -0.784 176.592 177.300 0.127 0.000 1.261 37 P CA -0.141 63.048 63.100 0.148 0.000 0.800 37 P CB 0.834 32.546 31.700 0.020 0.000 1.066 38 V N 2.098 122.081 119.914 0.115 0.000 2.370 38 V HA 0.169 4.289 4.120 0.000 0.000 0.279 38 V C 0.570 176.669 176.094 0.009 0.000 1.029 38 V CA -0.442 61.926 62.300 0.113 0.000 0.870 38 V CB 0.653 32.531 31.823 0.091 0.000 0.984 38 V HN 0.327 nan 8.190 nan 0.000 0.451 39 I N 4.327 124.931 120.570 0.057 0.000 2.342 39 I HA 0.391 4.561 4.170 0.000 0.000 0.291 39 I C 0.473 176.682 176.117 0.153 0.000 1.010 39 I CA 0.835 62.172 61.300 0.061 0.000 1.308 39 I CB 1.569 39.671 38.000 0.170 0.000 1.400 39 I HN 0.562 nan 8.210 nan 0.000 0.488 40 S N 5.141 120.871 115.700 0.050 0.000 2.594 40 S HA 0.475 4.945 4.470 0.000 0.000 0.296 40 S C -1.482 173.144 174.600 0.043 0.000 1.124 40 S CA -0.584 57.679 58.200 0.105 0.000 1.011 40 S CB 0.756 63.960 63.200 0.007 0.000 1.016 40 S HN 0.402 nan 8.310 nan 0.000 0.485 41 W N 3.872 125.315 121.300 0.237 0.000 2.376 41 W HA 0.659 5.319 4.660 0.000 0.000 0.312 41 W C -0.814 175.784 176.519 0.131 0.000 1.060 41 W CA -0.493 56.971 57.345 0.199 0.000 1.221 41 W CB 0.822 30.397 29.460 0.191 0.000 1.281 41 W HN 0.371 nan 8.180 nan 0.000 0.456 42 L N 3.491 124.902 121.223 0.314 0.000 2.381 42 L HA 0.552 4.892 4.340 0.000 0.000 0.268 42 L C -0.254 176.714 176.870 0.163 0.000 0.997 42 L CA -1.320 53.621 54.840 0.169 0.000 0.818 42 L CB 1.948 44.057 42.059 0.082 0.000 1.310 42 L HN 0.203 nan 8.230 nan 0.000 0.416 43 K N 1.588 121.962 120.400 -0.043 0.000 2.265 43 K HA 0.789 5.109 4.320 0.000 0.000 0.267 43 K C -0.380 176.203 176.600 -0.028 0.000 0.994 43 K CA -0.173 55.974 56.287 -0.232 0.000 0.860 43 K CB 1.532 33.729 32.500 -0.506 0.000 1.099 43 K HN 0.846 nan 8.250 nan 0.000 0.448 44 G N 1.434 110.287 108.800 0.088 0.000 2.327 44 G HA2 0.255 4.215 3.960 0.000 0.000 0.291 44 G HA3 0.255 4.215 3.960 0.000 0.000 0.291 44 G C -0.156 174.919 174.900 0.292 0.000 1.290 44 G CA -0.190 44.978 45.100 0.114 0.000 0.857 44 G HN 0.494 nan 8.290 nan 0.000 0.520 45 A N -0.875 122.033 122.820 0.147 0.000 2.015 45 A HA 0.522 4.842 4.320 0.000 0.000 0.219 45 A C 1.440 179.131 177.584 0.178 0.000 1.163 45 A CA 2.445 54.582 52.037 0.166 0.000 0.646 45 A CB -0.604 18.412 19.000 0.027 0.000 0.806 45 A HN 2.344 nan 8.150 nan 0.000 0.448 46 S N -4.141 111.436 115.700 -0.206 0.000 2.588 46 S HA 0.522 4.992 4.470 0.000 0.000 0.269 46 S C -2.740 171.124 174.600 -1.227 0.000 1.157 46 S CA -0.883 56.732 58.200 -0.975 0.000 0.824 46 S CB 1.227 63.912 63.200 -0.858 0.000 1.126 46 S HN -0.119 nan 8.310 nan 0.000 0.464 47 P HA -0.147 nan 4.420 nan 0.000 0.216 47 P C 0.930 177.921 177.300 -0.515 0.000 1.153 47 P CA 1.804 64.363 63.100 -0.902 0.000 0.858 47 P CB -0.145 31.138 31.700 -0.694 0.000 0.789 48 D N -1.238 118.847 120.400 -0.525 0.000 2.347 48 D HA -0.102 4.538 4.640 0.000 0.000 0.215 48 D C 0.631 176.766 176.300 -0.275 0.000 0.976 48 D CA 0.635 54.445 54.000 -0.317 0.000 0.884 48 D CB -0.348 40.301 40.800 -0.253 0.000 0.915 48 D HN 0.198 nan 8.370 nan 0.000 0.526 49 R N 0.422 120.733 120.500 -0.315 0.000 2.748 49 R HA 0.346 4.686 4.340 0.000 0.000 0.283 49 R C -0.624 175.580 176.300 -0.159 0.000 1.507 49 R CA -0.252 55.724 56.100 -0.207 0.000 1.666 49 R CB 1.071 31.251 30.300 -0.200 0.000 1.237 49 R HN 0.163 nan 8.270 nan 0.000 0.633 50 S N -1.498 114.121 115.700 -0.136 0.000 2.705 50 S HA 0.521 4.991 4.470 0.000 0.000 0.280 50 S C -0.572 173.997 174.600 -0.051 0.000 1.174 50 S CA -0.784 57.371 58.200 -0.075 0.000 0.823 50 S CB 2.270 65.427 63.200 -0.072 0.000 1.162 50 S HN 0.022 nan 8.310 nan 0.000 0.487 51 T N 0.378 114.925 114.554 -0.011 0.000 2.885 51 T HA 0.493 4.843 4.350 0.000 0.000 0.285 51 T C -1.001 173.706 174.700 0.013 0.000 1.019 51 T CA -0.703 61.408 62.100 0.019 0.000 1.010 51 T CB 0.766 69.696 68.868 0.105 0.000 1.022 51 T HN 0.608 nan 8.240 nan 0.000 0.466 52 K N 2.808 123.190 120.400 -0.030 0.000 2.350 52 K HA 0.303 4.623 4.320 0.000 0.000 0.279 52 K C 0.416 177.086 176.600 0.117 0.000 1.027 52 K CA -0.368 55.874 56.287 -0.076 0.000 0.969 52 K CB 1.204 33.409 32.500 -0.491 0.000 0.954 52 K HN 0.324 nan 8.250 nan 0.000 0.474 53 V N 2.958 122.948 119.914 0.126 0.000 2.854 53 V HA 0.165 4.285 4.120 0.000 0.000 0.236 53 V C -0.195 176.174 176.094 0.458 0.000 1.157 53 V CA 0.424 62.758 62.300 0.058 0.000 1.187 53 V CB 0.098 31.827 31.823 -0.157 0.000 0.949 53 V HN 0.702 nan 8.190 nan 0.000 0.488 54 F N 0.427 120.586 119.950 0.348 0.000 2.654 54 F HA 0.677 5.204 4.527 0.000 0.000 0.308 54 F C -1.002 175.038 175.800 0.399 0.000 1.108 54 F CA -0.999 57.230 58.000 0.380 0.000 0.957 54 F CB 1.659 40.792 39.000 0.221 0.000 1.309 54 F HN -0.141 nan 8.300 nan 0.000 0.446 55 K N 3.114 123.203 120.400 -0.518 0.000 2.523 55 K HA 0.781 5.101 4.320 0.000 0.000 0.257 55 K C -1.434 174.710 176.600 -0.761 0.000 0.932 55 K CA -0.721 55.425 56.287 -0.235 0.000 0.812 55 K CB 2.270 34.899 32.500 0.215 0.000 1.326 55 K HN 1.087 nan 8.250 nan 0.000 0.433 56 G N 1.850 110.565 108.800 -0.142 0.000 2.601 56 G HA2 0.418 4.378 3.960 0.000 0.000 0.291 56 G HA3 0.418 4.378 3.960 0.000 0.000 0.291 56 G C -2.068 172.937 174.900 0.175 0.000 1.456 56 G CA -0.838 44.230 45.100 -0.055 0.000 0.804 56 G HN 0.753 nan 8.290 nan 0.000 0.499 57 N N -0.747 118.042 118.700 0.149 0.000 2.815 57 N HA 0.217 4.957 4.740 0.000 0.000 0.253 57 N C -1.486 173.985 175.510 -0.064 0.000 1.202 57 N CA -0.733 52.341 53.050 0.039 0.000 0.925 57 N CB 1.371 39.974 38.487 0.194 0.000 1.622 57 N HN 0.458 nan 8.380 nan 0.000 0.497 58 Y N 0.440 120.644 120.300 -0.160 0.000 2.281 58 Y HA 0.212 4.762 4.550 -0.000 0.000 0.337 58 Y C 0.787 176.498 175.900 -0.314 0.000 1.304 58 Y CA -0.216 57.719 58.100 -0.275 0.000 1.465 58 Y CB 0.647 38.708 38.460 -0.665 0.000 1.350 58 Y HN 0.406 nan 8.280 nan 0.000 0.575 59 N N 0.470 119.168 118.700 -0.004 0.000 2.372 59 N HA 0.018 4.758 4.740 0.000 0.000 0.291 59 N C -1.381 174.159 175.510 0.050 0.000 1.024 59 N CA -0.695 52.332 53.050 -0.039 0.000 0.873 59 N CB 1.094 39.593 38.487 0.021 0.000 1.206 59 N HN 0.604 nan 8.380 nan 0.000 0.486 60 W N 2.834 124.062 121.300 -0.120 0.000 2.347 60 W HA -0.017 4.643 4.660 0.000 0.000 0.333 60 W C 1.135 177.696 176.519 0.069 0.000 1.383 60 W CA 0.354 57.729 57.345 0.049 0.000 1.283 60 W CB 0.597 30.038 29.460 -0.032 0.000 1.253 60 W HN 0.470 nan 8.180 nan 0.000 0.563 61 Q N 4.007 123.537 119.800 -0.451 0.000 2.178 61 Q HA 0.319 4.659 4.340 0.000 0.000 0.195 61 Q C 0.790 176.222 176.000 -0.948 0.000 0.960 61 Q CA 1.417 56.930 55.803 -0.483 0.000 0.843 61 Q CB -0.043 28.515 28.738 -0.300 0.000 0.927 61 Q HN 0.695 nan 8.270 nan 0.000 0.487 62 G N -0.648 107.224 108.800 -1.548 0.000 2.339 62 G HA2 0.294 4.254 3.960 0.000 0.000 0.302 62 G HA3 0.294 4.254 3.960 0.000 0.000 0.302 62 G C -1.399 173.074 174.900 -0.712 0.000 1.425 62 G CA -0.389 43.802 45.100 -1.515 0.000 0.899 62 G HN 0.127 nan 8.290 nan 0.000 0.619 63 E N -0.567 119.516 120.200 -0.195 0.000 2.585 63 E HA 0.503 4.853 4.350 0.000 0.000 0.252 63 E C 1.740 178.289 176.600 -0.086 0.000 0.981 63 E CA 1.403 57.813 56.400 0.017 0.000 0.943 63 E CB 0.045 nan 29.700 nan 0.000 0.923 63 E HN 2.709 nan 8.360 nan 0.000 0.486 64 G N 1.747 110.496 108.800 -0.085 0.000 2.267 64 G HA2 -0.269 3.691 3.960 0.000 0.000 0.257 64 G HA3 -0.269 3.691 3.960 0.000 0.000 0.257 64 G C 0.559 175.360 174.900 -0.166 0.000 0.998 64 G CA 0.286 45.322 45.100 -0.106 0.000 0.620 64 G HN 0.898 nan 8.290 nan 0.000 0.529 65 L N 2.205 123.289 121.223 -0.232 0.000 2.315 65 L HA 0.551 4.891 4.340 0.000 0.000 0.283 65 L C 1.532 178.212 176.870 -0.316 0.000 1.089 65 L CA -0.155 54.530 54.840 -0.257 0.000 0.833 65 L CB 0.810 42.693 42.059 -0.294 0.000 1.170 65 L HN 0.262 nan 8.230 nan 0.000 0.442 66 G N 2.915 111.543 108.800 -0.286 0.000 2.667 66 G HA2 0.226 4.186 3.960 0.000 0.000 0.250 66 G HA3 0.226 4.186 3.960 0.000 0.000 0.250 66 G C -0.263 174.451 174.900 -0.311 0.000 1.212 66 G CA -0.545 44.320 45.100 -0.391 0.000 0.874 66 G HN 0.382 nan 8.290 nan 0.000 0.561 67 F N -1.157 118.611 119.950 -0.303 0.000 2.450 67 F HA 0.380 4.907 4.527 0.000 0.000 0.339 67 F C 0.689 176.248 175.800 -0.402 0.000 1.146 67 F CA -0.598 57.133 58.000 -0.448 0.000 1.267 67 F CB 1.484 39.909 39.000 -0.959 0.000 1.178 67 F HN 0.227 nan 8.300 nan 0.000 0.585 68 V N 2.798 122.685 119.914 -0.046 0.000 2.483 68 V HA 0.187 4.307 4.120 0.000 0.000 0.297 68 V C 0.441 176.630 176.094 0.158 0.000 1.027 68 V CA -0.419 61.890 62.300 0.014 0.000 0.855 68 V CB 1.473 33.311 31.823 0.024 0.000 0.995 68 V HN 0.844 nan 8.190 nan 0.000 0.424 69 E N 3.441 123.778 120.200 0.228 0.000 2.187 69 E HA -0.189 4.161 4.350 0.000 0.000 0.199 69 E C 2.025 178.754 176.600 0.216 0.000 1.004 69 E CA 2.223 58.833 56.400 0.350 0.000 0.813 69 E CB 0.073 29.924 29.700 0.252 0.000 0.736 69 E HN 0.988 nan 8.360 nan 0.000 0.468 70 S N -0.629 115.156 115.700 0.141 0.000 2.402 70 S HA -0.122 4.348 4.470 0.000 0.000 0.229 70 S C 0.991 175.651 174.600 0.101 0.000 1.021 70 S CA 0.880 59.139 58.200 0.099 0.000 0.974 70 S CB 0.038 63.278 63.200 0.066 0.000 0.800 70 S HN 0.149 nan 8.310 nan 0.000 0.484 71 D N 2.149 122.620 120.400 0.119 0.000 2.499 71 D HA 0.456 5.096 4.640 0.000 0.000 0.225 71 D C -0.657 175.734 176.300 0.151 0.000 1.124 71 D CA 0.005 54.069 54.000 0.107 0.000 0.938 71 D CB 0.713 41.559 40.800 0.078 0.000 1.014 71 D HN 0.489 nan 8.370 nan 0.000 0.517 72 S N 2.035 117.818 115.700 0.138 0.000 2.587 72 S HA 0.345 4.815 4.470 0.000 0.000 0.269 72 S C -1.189 173.496 174.600 0.141 0.000 1.154 72 S CA -1.046 57.238 58.200 0.139 0.000 0.824 72 S CB 1.249 64.528 63.200 0.131 0.000 1.118 72 S HN 0.279 nan 8.310 nan 0.000 0.462 73 Y N 1.401 121.709 120.300 0.014 0.000 2.330 73 Y HA 0.744 5.295 4.550 0.000 0.000 0.336 73 Y C -0.715 175.171 175.900 -0.024 0.000 1.036 73 Y CA -0.339 57.764 58.100 0.005 0.000 1.125 73 Y CB 0.950 39.427 38.460 0.027 0.000 1.194 73 Y HN 0.781 nan 8.280 nan 0.000 0.469 74 K N 6.064 126.027 120.400 -0.728 0.000 2.553 74 K HA 0.274 4.594 4.320 0.000 0.000 0.250 74 K C -1.795 174.300 176.600 -0.842 0.000 0.953 74 K CA -0.845 55.019 56.287 -0.705 0.000 0.800 74 K CB 2.514 34.969 32.500 -0.075 0.000 1.243 74 K HN 0.768 nan 8.250 nan 0.000 0.435 75 E N 1.777 121.315 120.200 -1.104 0.000 2.321 75 E HA 0.286 4.636 4.350 0.000 0.000 0.278 75 E C -1.390 174.765 176.600 -0.742 0.000 0.902 75 E CA -0.567 55.348 56.400 -0.808 0.000 0.758 75 E CB 1.718 30.931 29.700 -0.811 0.000 1.213 75 E HN 0.611 nan 8.360 nan 0.000 0.426 76 S N 2.465 117.888 115.700 -0.462 0.000 2.608 76 S HA 0.728 5.198 4.470 0.000 0.000 0.291 76 S C -0.625 173.751 174.600 -0.373 0.000 1.146 76 S CA -0.666 57.449 58.200 -0.142 0.000 1.043 76 S CB 0.702 63.959 63.200 0.096 0.000 1.037 76 S HN 0.336 nan 8.310 nan 0.000 0.520 77 F N 0.108 120.168 119.950 0.183 0.000 2.593 77 F HA 0.747 5.274 4.527 0.000 0.000 0.320 77 F C 1.379 177.319 175.800 0.234 0.000 1.060 77 F CA 0.076 58.181 58.000 0.175 0.000 0.940 77 F CB 1.124 40.215 39.000 0.153 0.000 1.268 77 F HN 1.050 nan 8.300 nan 0.000 0.475 78 G N 1.403 110.404 108.800 0.334 0.000 2.684 78 G HA2 -0.377 3.583 3.960 0.000 0.000 0.332 78 G HA3 -0.377 3.583 3.960 0.000 0.000 0.332 78 G C 0.684 175.592 174.900 0.013 0.000 1.306 78 G CA 0.894 46.094 45.100 0.168 0.000 1.002 78 G HN 0.654 nan 8.290 nan 0.000 0.545 79 D N 0.635 120.918 120.400 -0.194 0.000 2.384 79 D HA 0.054 4.694 4.640 0.000 0.000 0.222 79 D C 1.890 177.837 176.300 -0.588 0.000 0.976 79 D CA 1.104 54.825 54.000 -0.465 0.000 0.915 79 D CB -0.217 40.181 40.800 -0.670 0.000 0.896 79 D HN 0.370 nan 8.370 nan 0.000 0.523 80 F N -0.072 119.917 119.950 0.065 0.000 2.678 80 F HA 0.236 4.763 4.527 0.000 0.000 0.305 80 F C 0.995 176.830 175.800 0.058 0.000 1.090 80 F CA -0.600 57.445 58.000 0.075 0.000 1.272 80 F CB 0.065 39.154 39.000 0.148 0.000 1.060 80 F HN -0.161 nan 8.300 nan 0.000 0.576 81 L N 1.293 122.606 121.223 0.150 0.000 2.513 81 L HA 0.305 4.645 4.340 0.000 0.000 0.272 81 L C 1.308 178.203 176.870 0.042 0.000 1.187 81 L CA 0.863 55.745 54.840 0.071 0.000 0.895 81 L CB 0.343 42.414 42.059 0.020 0.000 1.147 81 L HN 0.565 nan 8.230 nan 0.000 0.483 82 G N 4.117 112.941 108.800 0.041 0.000 2.199 82 G HA2 -0.299 3.661 3.960 0.000 0.000 0.254 82 G HA3 -0.299 3.661 3.960 0.000 0.000 0.254 82 G C 1.008 175.951 174.900 0.072 0.000 0.982 82 G CA 0.576 45.699 45.100 0.037 0.000 0.632 82 G HN 0.719 nan 8.290 nan 0.000 0.529 83 R N -0.134 120.426 120.500 0.101 0.000 2.394 83 R HA 0.575 4.915 4.340 0.000 0.000 0.220 83 R C 1.021 177.373 176.300 0.086 0.000 0.887 83 R CA 0.622 56.795 56.100 0.121 0.000 1.034 83 R CB 0.852 31.240 30.300 0.147 0.000 1.179 83 R HN 0.570 nan 8.270 nan 0.000 0.561 84 A N 1.598 124.486 122.820 0.114 0.000 2.317 84 A HA 0.650 4.970 4.320 0.000 0.000 0.327 84 A C -0.214 177.389 177.584 0.032 0.000 1.178 84 A CA -0.401 51.666 52.037 0.049 0.000 0.817 84 A CB 0.972 20.052 19.000 0.133 0.000 1.189 84 A HN 0.185 nan 8.150 nan 0.000 0.489 85 S N 0.070 115.674 115.700 -0.161 0.000 2.565 85 S HA 0.671 5.141 4.470 0.000 0.000 0.269 85 S C -1.406 172.876 174.600 -0.531 0.000 1.153 85 S CA -0.653 57.411 58.200 -0.226 0.000 0.835 85 S CB 1.368 64.516 63.200 -0.087 0.000 1.122 85 S HN 1.073 nan 8.310 nan 0.000 0.462 86 V N 2.027 121.566 119.914 -0.626 0.000 2.409 86 V HA 0.679 4.799 4.120 0.000 0.000 0.290 86 V C 1.077 177.051 176.094 -0.199 0.000 1.017 86 V CA -0.117 61.875 62.300 -0.514 0.000 0.841 86 V CB 0.960 32.339 31.823 -0.740 0.000 1.003 86 V HN 1.255 nan 8.190 nan 0.000 0.426 87 A N 4.252 127.000 122.820 -0.120 0.000 2.014 87 A HA 0.036 4.356 4.320 0.000 0.000 0.218 87 A C 1.041 178.641 177.584 0.025 0.000 1.163 87 A CA 1.295 53.312 52.037 -0.034 0.000 0.652 87 A CB -0.141 18.840 19.000 -0.032 0.000 0.808 87 A HN 0.689 nan 8.150 nan 0.000 0.449 88 N N -0.346 118.376 118.700 0.036 0.000 2.577 88 N HA 0.363 5.103 4.740 0.000 0.000 0.275 88 N C 0.135 175.718 175.510 0.122 0.000 1.091 88 N CA -0.378 52.744 53.050 0.119 0.000 0.843 88 N CB 0.711 39.274 38.487 0.126 0.000 1.295 88 N HN 0.103 nan 8.380 nan 0.000 0.530 89 L N 1.541 122.784 121.223 0.033 0.000 2.265 89 L HA -0.059 4.281 4.340 0.000 0.000 0.215 89 L C 1.985 178.991 176.870 0.226 0.000 1.117 89 L CA 1.314 56.105 54.840 -0.082 0.000 0.782 89 L CB -0.165 41.476 42.059 -0.696 0.000 0.914 89 L HN 0.583 nan 8.230 nan 0.000 0.441 90 A N -0.344 122.746 122.820 0.450 0.000 2.119 90 A HA 0.309 4.629 4.320 0.000 0.000 0.216 90 A C 1.382 179.155 177.584 0.314 0.000 1.152 90 A CA 1.049 53.399 52.037 0.522 0.000 0.708 90 A CB -0.137 19.133 19.000 0.450 0.000 0.805 90 A HN 0.302 nan 8.150 nan 0.000 0.460 91 A N 0.015 122.996 122.820 0.268 0.000 3.453 91 A HA 0.537 4.857 4.320 0.000 0.000 0.262 91 A C -2.150 175.558 177.584 0.206 0.000 1.026 91 A CA -0.724 51.433 52.037 0.200 0.000 0.938 91 A CB 0.191 19.265 19.000 0.123 0.000 1.246 91 A HN 0.121 nan 8.150 nan 0.000 0.546 92 P HA -0.082 nan 4.420 nan 0.000 0.304 92 P C 0.214 177.718 177.300 0.339 0.000 1.487 92 P CA 0.903 64.159 63.100 0.260 0.000 0.753 92 P CB -0.993 30.872 31.700 0.274 0.000 1.663 93 T N 1.358 116.031 114.554 0.197 0.000 2.934 93 T HA 0.095 4.445 4.350 0.000 0.000 0.306 93 T C 0.376 174.997 174.700 -0.131 0.000 1.042 93 T CA 0.380 62.552 62.100 0.120 0.000 1.145 93 T CB 0.206 69.084 68.868 0.016 0.000 0.982 93 T HN 0.048 nan 8.240 nan 0.000 0.544 94 L N 4.044 124.979 121.223 -0.480 0.000 2.307 94 L HA 0.540 4.880 4.340 0.000 0.000 0.282 94 L C 0.193 176.694 176.870 -0.615 0.000 1.051 94 L CA -0.319 53.980 54.840 -0.902 0.000 0.804 94 L CB 0.933 41.810 42.059 -1.971 0.000 1.197 94 L HN 0.522 nan 8.230 nan 0.000 0.431 95 R N 4.761 124.974 120.500 -0.479 0.000 2.387 95 R HA 0.617 4.957 4.340 0.000 0.000 0.314 95 R C -1.895 174.229 176.300 -0.293 0.000 0.958 95 R CA -0.802 55.099 56.100 -0.332 0.000 0.846 95 R CB 1.279 31.441 30.300 -0.231 0.000 1.147 95 R HN 0.658 nan 8.270 nan 0.000 0.447 96 L N 4.419 125.488 121.223 -0.257 0.000 2.343 96 L HA 0.418 4.758 4.340 0.000 0.000 0.278 96 L C -0.495 176.310 176.870 -0.108 0.000 0.996 96 L CA -0.098 54.648 54.840 -0.157 0.000 0.831 96 L CB 1.921 43.873 42.059 -0.178 0.000 1.232 96 L HN 0.820 nan 8.230 nan 0.000 0.413 97 T N 0.202 114.719 114.554 -0.061 0.000 2.927 97 T HA 0.430 4.780 4.350 0.000 0.000 0.281 97 T C 0.187 174.879 174.700 -0.014 0.000 0.998 97 T CA -0.153 61.867 62.100 -0.134 0.000 1.019 97 T CB 0.484 69.231 68.868 -0.201 0.000 1.061 97 T HN 0.749 nan 8.240 nan 0.000 0.518 98 H N -1.780 117.316 119.070 0.043 0.000 2.626 98 H HA -0.093 4.463 4.556 0.000 0.000 0.317 98 H C 0.036 175.479 175.328 0.192 0.000 1.140 98 H CA 0.228 56.330 56.048 0.090 0.000 1.134 98 H CB -2.332 27.507 29.762 0.129 0.000 1.486 98 H HN 0.525 nan 8.280 nan 0.000 0.417 99 V N 1.087 121.097 119.914 0.160 0.000 2.644 99 V HA -0.070 4.050 4.120 0.000 0.000 0.305 99 V C 1.034 177.239 176.094 0.186 0.000 1.053 99 V CA 0.717 63.120 62.300 0.172 0.000 1.186 99 V CB 0.211 32.064 31.823 0.049 0.000 0.895 99 V HN 0.452 nan 8.190 nan 0.000 0.490 100 H N 5.578 124.645 119.070 -0.005 0.000 2.616 100 H HA 0.381 4.938 4.556 0.000 0.000 0.353 100 H C -1.708 173.561 175.328 -0.099 0.000 1.170 100 H CA -1.991 54.026 56.048 -0.053 0.000 1.212 100 H CB 1.008 30.745 29.762 -0.040 0.000 1.653 100 H HN 0.247 nan 8.280 nan 0.000 0.537 101 P HA -0.184 nan 4.420 nan 0.000 0.216 101 P C 1.165 178.453 177.300 -0.020 0.000 1.153 101 P CA 1.340 64.295 63.100 -0.242 0.000 0.858 101 P CB 0.403 31.860 31.700 -0.404 0.000 0.789 102 Q N -0.738 119.085 119.800 0.039 0.000 2.439 102 Q HA -0.129 4.211 4.340 0.000 0.000 0.211 102 Q C 1.115 177.186 176.000 0.118 0.000 0.978 102 Q CA 1.049 56.889 55.803 0.062 0.000 0.897 102 Q CB -0.692 28.062 28.738 0.026 0.000 0.956 102 Q HN 0.398 nan 8.270 nan 0.000 0.483 103 D N 0.114 120.611 120.400 0.161 0.000 2.347 103 D HA -0.004 4.636 4.640 0.000 0.000 0.215 103 D C 0.770 177.270 176.300 0.334 0.000 0.976 103 D CA 0.298 54.483 54.000 0.309 0.000 0.884 103 D CB -0.095 40.870 40.800 0.275 0.000 0.915 103 D HN 0.146 nan 8.370 nan 0.000 0.526 104 G N -0.381 108.538 108.800 0.198 0.000 2.432 104 G HA2 0.434 4.394 3.960 0.000 0.000 0.239 104 G HA3 0.434 4.394 3.960 0.000 0.000 0.239 104 G C 0.521 175.544 174.900 0.205 0.000 1.291 104 G CA 0.469 45.680 45.100 0.184 0.000 0.863 104 G HN 0.342 nan 8.290 nan 0.000 0.560 105 G N 0.729 109.660 108.800 0.219 0.000 2.350 105 G HA2 0.322 4.282 3.960 0.000 0.000 0.276 105 G HA3 0.322 4.282 3.960 0.000 0.000 0.276 105 G C -0.993 173.990 174.900 0.138 0.000 1.313 105 G CA -0.804 44.373 45.100 0.129 0.000 0.903 105 G HN 0.758 nan 8.290 nan 0.000 0.490 106 R N -0.181 120.316 120.500 -0.004 0.000 2.338 106 R HA 0.654 4.994 4.340 0.000 0.000 0.317 106 R C -1.401 174.785 176.300 -0.190 0.000 0.968 106 R CA -0.589 55.480 56.100 -0.052 0.000 0.849 106 R CB 0.681 30.930 30.300 -0.085 0.000 1.128 106 R HN 0.462 nan 8.270 nan 0.000 0.448 107 Y N 3.145 123.358 120.300 -0.145 0.000 2.352 107 Y HA 0.345 4.895 4.550 0.000 0.000 0.339 107 Y C -0.780 175.032 175.900 -0.146 0.000 0.992 107 Y CA -0.528 57.580 58.100 0.013 0.000 1.100 107 Y CB 1.272 39.845 38.460 0.189 0.000 1.192 107 Y HN 0.512 nan 8.280 nan 0.000 0.458 108 W N 2.731 124.159 121.300 0.213 0.000 2.429 108 W HA 0.538 5.198 4.660 0.000 0.000 0.314 108 W C -0.669 175.634 176.519 -0.360 0.000 1.062 108 W CA -0.748 56.587 57.345 -0.017 0.000 1.211 108 W CB 1.426 30.848 29.460 -0.063 0.000 1.305 108 W HN 0.479 nan 8.180 nan 0.000 0.476 109 c N 5.550 123.860 118.600 -0.482 0.000 2.225 109 c HA 0.427 4.997 4.570 0.000 0.000 0.328 109 c C -0.004 173.869 174.090 -0.362 0.000 1.187 109 c CA -0.310 55.382 56.329 -1.061 0.000 1.665 109 c CB -0.929 40.920 42.510 -1.101 0.000 2.253 109 c HN 0.685 nan 8.230 nan 0.000 0.497 110 Q N 4.696 124.324 119.800 -0.287 0.000 2.316 110 Q HA 0.721 5.061 4.340 0.000 0.000 0.264 110 Q C -1.637 174.281 176.000 -0.137 0.000 0.987 110 Q CA -0.464 55.279 55.803 -0.099 0.000 0.852 110 Q CB 1.789 30.501 28.738 -0.043 0.000 1.287 110 Q HN 0.657 nan 8.270 nan 0.000 0.448 111 V N 2.315 122.164 119.914 -0.108 0.000 2.483 111 V HA 0.824 4.944 4.120 0.000 0.000 0.297 111 V C -0.864 175.160 176.094 -0.116 0.000 1.027 111 V CA -0.628 61.557 62.300 -0.190 0.000 0.855 111 V CB 1.354 32.941 31.823 -0.394 0.000 0.995 111 V HN 0.851 nan 8.190 nan 0.000 0.424 112 A N 3.766 126.516 122.820 -0.117 0.000 2.393 112 A HA 0.716 5.036 4.320 0.000 0.000 0.306 112 A C -0.439 177.104 177.584 -0.069 0.000 1.050 112 A CA -0.687 51.288 52.037 -0.103 0.000 0.724 112 A CB 1.319 20.207 19.000 -0.187 0.000 1.248 112 A HN 0.774 nan 8.150 nan 0.000 0.424 113 Q N 1.336 121.118 119.800 -0.030 0.000 2.414 113 Q HA -0.059 4.281 4.340 0.000 0.000 0.288 113 Q C -0.332 175.717 176.000 0.081 0.000 1.086 113 Q CA 0.509 56.347 55.803 0.059 0.000 0.943 113 Q CB 0.780 29.550 28.738 0.053 0.000 1.282 113 Q HN 0.763 nan 8.270 nan 0.000 0.438 114 W N 2.058 123.355 121.300 -0.005 0.000 2.251 114 W HA -0.014 4.646 4.660 -0.000 0.000 0.327 114 W C 0.386 176.921 176.519 0.027 0.000 1.361 114 W CA 0.582 57.941 57.345 0.023 0.000 1.234 114 W CB 0.704 30.176 29.460 0.020 0.000 1.212 114 W HN 0.845 nan 8.180 nan 0.000 0.557 115 S N 4.659 120.140 115.700 -0.365 0.000 3.682 115 S HA -0.326 4.144 4.470 0.000 0.000 0.354 115 S C -0.006 174.539 174.600 -0.092 0.000 1.034 115 S CA 0.476 58.511 58.200 -0.275 0.000 1.084 115 S CB -1.720 61.332 63.200 -0.246 0.000 0.903 115 S HN 0.504 nan 8.310 nan 0.000 0.470 116 I N 1.943 122.458 120.570 -0.091 0.000 2.906 116 I HA 0.106 4.276 4.170 0.000 0.000 0.302 116 I C 1.097 176.954 176.117 -0.433 0.000 1.220 116 I CA 1.518 62.593 61.300 -0.375 0.000 1.441 116 I CB 0.381 37.887 38.000 -0.824 0.000 1.336 116 I HN 0.532 nan 8.210 nan 0.000 0.565 117 R N 3.326 123.665 120.500 -0.269 0.000 2.541 117 R HA 0.293 4.633 4.340 0.000 0.000 0.332 117 R C -0.026 176.294 176.300 0.034 0.000 0.951 117 R CA -0.089 55.929 56.100 -0.137 0.000 1.136 117 R CB 0.087 30.337 30.300 -0.084 0.000 1.449 117 R HN 0.566 nan 8.270 nan 0.000 0.531 118 T N 0.235 114.843 114.554 0.090 0.000 2.912 118 T HA 0.125 4.475 4.350 0.000 0.000 0.299 118 T C 0.422 175.332 174.700 0.349 0.000 1.052 118 T CA -0.697 61.566 62.100 0.272 0.000 0.996 118 T CB 1.831 70.894 68.868 0.324 0.000 1.070 118 T HN 0.357 nan 8.240 nan 0.000 0.465 119 E N 2.722 123.099 120.200 0.294 0.000 2.333 119 E HA -0.120 4.230 4.350 0.000 0.000 0.198 119 E C 0.803 177.434 176.600 0.052 0.000 1.007 119 E CA 1.298 57.790 56.400 0.153 0.000 0.845 119 E CB -0.393 29.275 29.700 -0.053 0.000 0.766 119 E HN 0.718 nan 8.360 nan 0.000 0.507 120 F N 1.602 121.630 119.950 0.130 0.000 2.407 120 F HA 0.102 4.629 4.527 -0.000 0.000 0.299 120 F C 2.377 178.227 175.800 0.083 0.000 1.097 120 F CA 1.047 59.101 58.000 0.091 0.000 1.422 120 F CB -0.034 39.009 39.000 0.072 0.000 1.067 120 F HN 0.137 nan 8.300 nan 0.000 0.539 121 G N -0.352 108.592 108.800 0.240 0.000 3.042 121 G HA2 0.218 4.178 3.960 0.000 0.000 0.212 121 G HA3 0.218 4.178 3.960 0.000 0.000 0.212 121 G C -0.013 174.941 174.900 0.089 0.000 1.166 121 G CA -0.009 45.174 45.100 0.138 0.000 0.767 121 G HN 0.240 nan 8.290 nan 0.000 0.546 122 L N -0.193 121.110 121.223 0.134 0.000 2.408 122 L HA 0.744 5.084 4.340 0.000 0.000 0.268 122 L C -2.096 174.891 176.870 0.194 0.000 0.986 122 L CA -0.914 54.011 54.840 0.141 0.000 0.820 122 L CB 2.809 44.990 42.059 0.203 0.000 1.303 122 L HN -0.074 nan 8.230 nan 0.000 0.411 123 D N 2.815 123.323 120.400 0.180 0.000 2.602 123 D HA 0.873 5.513 4.640 0.000 0.000 0.236 123 D C -1.727 174.732 176.300 0.264 0.000 1.209 123 D CA 0.025 54.155 54.000 0.216 0.000 0.831 123 D CB 2.677 43.535 40.800 0.097 0.000 1.478 123 D HN 0.864 nan 8.370 nan 0.000 0.438 124 A N 1.476 124.536 122.820 0.399 0.000 2.594 124 A HA 0.720 5.040 4.320 0.000 0.000 0.296 124 A C -1.352 176.524 177.584 0.487 0.000 1.061 124 A CA -0.736 51.529 52.037 0.379 0.000 0.689 124 A CB 1.469 20.688 19.000 0.365 0.000 1.280 124 A HN 0.369 nan 8.150 nan 0.000 0.406 125 K N 0.338 120.962 120.400 0.373 0.000 2.508 125 K HA 0.706 5.026 4.320 0.000 0.000 0.260 125 K C -0.522 176.095 176.600 0.029 0.000 0.949 125 K CA -0.495 55.962 56.287 0.284 0.000 0.834 125 K CB 2.407 35.001 32.500 0.156 0.000 1.365 125 K HN 0.960 nan 8.250 nan 0.000 0.437 126 S N -0.035 115.448 115.700 -0.362 0.000 2.638 126 S HA 0.726 5.196 4.470 0.000 0.000 0.298 126 S C -0.602 173.841 174.600 -0.262 0.000 1.111 126 S CA -0.622 57.135 58.200 -0.739 0.000 1.027 126 S CB 1.542 63.717 63.200 -1.708 0.000 1.064 126 S HN 0.218 nan 8.310 nan 0.000 0.525 127 V N 1.888 121.716 119.914 -0.143 0.000 2.686 127 V HA 0.433 4.553 4.120 0.000 0.000 0.306 127 V C -0.572 175.536 176.094 0.023 0.000 1.065 127 V CA -0.832 61.470 62.300 0.003 0.000 0.894 127 V CB 1.911 33.806 31.823 0.121 0.000 1.004 127 V HN 0.872 nan 8.190 nan 0.000 0.424 128 V N 5.491 125.409 119.914 0.007 0.000 2.461 128 V HA 0.357 4.477 4.120 0.000 0.000 0.275 128 V C 0.001 176.123 176.094 0.047 0.000 1.047 128 V CA -0.292 62.035 62.300 0.044 0.000 0.955 128 V CB 1.539 33.373 31.823 0.018 0.000 0.988 128 V HN 0.705 nan 8.190 nan 0.000 0.471 129 L N 6.157 127.440 121.223 0.101 0.000 2.262 129 L HA 0.485 4.825 4.340 0.000 0.000 0.288 129 L C 0.086 176.990 176.870 0.056 0.000 1.035 129 L CA -0.304 54.546 54.840 0.017 0.000 0.820 129 L CB 0.535 42.554 42.059 -0.067 0.000 1.204 129 L HN 0.585 nan 8.230 nan 0.000 0.424 130 K N 4.007 124.418 120.400 0.019 0.000 2.263 130 K HA 0.407 4.727 4.320 0.000 0.000 0.272 130 K C -1.089 175.520 176.600 0.015 0.000 1.033 130 K CA -0.611 55.693 56.287 0.027 0.000 0.884 130 K CB 1.727 34.236 32.500 0.014 0.000 1.107 130 K HN 0.383 nan 8.250 nan 0.000 0.460 131 V N 4.139 124.075 119.914 0.036 0.000 2.368 131 V HA 0.052 4.172 4.120 0.000 0.000 0.266 131 V C 0.061 176.182 176.094 0.046 0.000 1.045 131 V CA -0.610 61.703 62.300 0.022 0.000 0.899 131 V CB 1.061 32.882 31.823 -0.002 0.000 1.006 131 V HN 0.829 nan 8.190 nan 0.000 0.470 132 T N 4.769 119.290 114.554 -0.054 0.000 2.718 132 T HA 0.207 4.558 4.350 0.000 0.000 0.265 132 T C 1.365 176.060 174.700 -0.007 0.000 1.014 132 T CA 1.356 63.373 62.100 -0.138 0.000 1.172 132 T CB -0.020 68.537 68.868 -0.518 0.000 1.007 132 T HN 1.437 nan 8.240 nan 0.000 0.500 133 G N 2.713 111.486 108.800 -0.045 0.000 2.179 133 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 133 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 133 G C 0.408 175.144 174.900 -0.275 0.000 0.977 133 G CA 0.771 45.792 45.100 -0.130 0.000 0.641 133 G HN 0.858 nan 8.290 nan 0.000 0.533 134 H N -0.865 118.187 119.070 -0.030 0.000 2.573 134 H HA 0.272 4.828 4.556 0.000 0.000 0.236 134 H C 1.020 176.349 175.328 0.003 0.000 0.907 134 H CA 0.842 56.885 56.048 -0.008 0.000 1.058 134 H CB 0.376 30.140 29.762 0.003 0.000 1.417 134 H HN 0.291 nan 8.280 nan 0.000 0.425 135 T N 3.787 118.421 114.554 0.134 0.000 2.771 135 T HA 0.305 4.655 4.350 0.000 0.000 0.291 135 T C -2.410 172.317 174.700 0.045 0.000 0.954 135 T CA -1.344 60.806 62.100 0.083 0.000 1.045 135 T CB 1.590 70.505 68.868 0.078 0.000 0.917 135 T HN -0.003 nan 8.240 nan 0.000 0.484 136 P HA 0.258 nan 4.420 nan 0.000 0.269 136 P C -0.238 177.074 177.300 0.020 0.000 1.215 136 P CA -0.259 62.854 63.100 0.022 0.000 0.780 136 P CB 0.630 32.344 31.700 0.022 0.000 0.898 137 S N 1.248 116.956 115.700 0.012 0.000 2.768 137 S HA 0.356 4.826 4.470 0.000 0.000 0.300 137 S C -0.301 174.306 174.600 0.012 0.000 1.122 137 S CA -0.501 57.705 58.200 0.011 0.000 0.995 137 S CB 0.035 63.237 63.200 0.004 0.000 1.195 137 S HN 0.568 nan 8.310 nan 0.000 0.547 138 N N 1.720 120.427 118.700 0.011 0.000 2.756 138 N HA -0.129 4.611 4.740 0.000 0.000 0.248 138 N C -1.217 174.307 175.510 0.023 0.000 1.062 138 N CA 0.481 53.540 53.050 0.015 0.000 0.696 138 N CB -1.771 36.724 38.487 0.013 0.000 0.946 138 N HN 0.556 nan 8.380 nan 0.000 0.548 139 N N 0.135 118.851 118.700 0.027 0.000 2.515 139 N HA 0.231 4.971 4.740 0.000 0.000 0.279 139 N C 0.556 176.098 175.510 0.054 0.000 1.164 139 N CA -0.454 52.617 53.050 0.035 0.000 0.982 139 N CB 1.750 40.256 38.487 0.032 0.000 1.170 139 N HN 0.044 nan 8.380 nan 0.000 0.474 140 V N 1.556 121.502 119.914 0.054 0.000 2.814 140 V HA -0.139 3.981 4.120 0.000 0.000 0.307 140 V C -0.405 175.758 176.094 0.115 0.000 1.089 140 V CA 0.887 63.227 62.300 0.068 0.000 1.212 140 V CB -0.225 31.625 31.823 0.045 0.000 0.912 140 V HN 0.818 nan 8.190 nan 0.000 0.497 141 H N 4.040 123.114 119.070 0.007 0.000 2.877 141 H HA 0.660 5.216 4.556 0.000 0.000 0.347 141 H C -1.325 174.012 175.328 0.015 0.000 1.042 141 H CA -0.508 55.542 56.048 0.003 0.000 1.276 141 H CB 1.889 31.651 29.762 -0.001 0.000 1.681 141 H HN 0.512 nan 8.280 nan 0.000 0.521 142 V N 3.965 123.560 119.914 -0.533 0.000 2.555 142 V HA 0.562 4.682 4.120 0.000 0.000 0.302 142 V C -0.316 175.469 176.094 -0.515 0.000 1.038 142 V CA -0.641 61.412 62.300 -0.411 0.000 0.887 142 V CB 1.737 33.471 31.823 -0.148 0.000 0.991 142 V HN 0.834 nan 8.190 nan 0.000 0.434 143 S N 2.610 118.115 115.700 -0.326 0.000 2.571 143 S HA 0.464 4.934 4.470 0.000 0.000 0.238 143 S C -0.168 174.399 174.600 -0.054 0.000 1.153 143 S CA -0.391 57.717 58.200 -0.154 0.000 1.141 143 S CB 0.720 63.874 63.200 -0.076 0.000 1.133 143 S HN 1.044 nan 8.310 nan 0.000 0.464 144 T N 1.608 116.141 114.554 -0.035 0.000 2.881 144 T HA 0.808 5.158 4.350 0.000 0.000 0.278 144 T C 0.634 175.341 174.700 0.011 0.000 0.982 144 T CA -0.545 61.554 62.100 -0.001 0.000 0.989 144 T CB 1.147 70.013 68.868 -0.003 0.000 1.058 144 T HN 0.759 nan 8.240 nan 0.000 0.529 145 A N 0.501 123.340 122.820 0.032 0.000 2.462 145 A HA 0.265 4.585 4.320 0.000 0.000 0.243 145 A C 1.205 178.794 177.584 0.009 0.000 1.076 145 A CA -0.446 51.608 52.037 0.028 0.000 0.773 145 A CB -0.306 18.718 19.000 0.041 0.000 1.010 145 A HN 0.983 nan 8.150 nan 0.000 0.493 146 E N 0.368 120.574 120.200 0.009 0.000 2.072 146 E HA 0.130 4.481 4.350 0.000 0.000 0.190 146 E C 0.584 177.186 176.600 0.002 0.000 0.982 146 E CA 1.425 57.824 56.400 -0.002 0.000 0.803 146 E CB -0.142 29.568 29.700 0.017 0.000 0.755 146 E HN 0.772 nan 8.360 nan 0.000 0.453 147 V N 0.575 120.502 119.914 0.021 0.000 2.777 147 V HA 0.509 4.629 4.120 0.000 0.000 0.306 147 V C -0.625 175.489 176.094 0.034 0.000 1.112 147 V CA -1.065 61.254 62.300 0.032 0.000 0.917 147 V CB 2.308 34.158 31.823 0.046 0.000 1.018 147 V HN -0.075 nan 8.190 nan 0.000 0.426 148 V N 2.123 122.058 119.914 0.036 0.000 3.078 148 V HA 1.046 5.166 4.120 0.000 0.000 0.311 148 V C -0.856 175.258 176.094 0.034 0.000 1.138 148 V CA -0.925 61.395 62.300 0.032 0.000 1.007 148 V CB 1.618 33.459 31.823 0.030 0.000 1.045 148 V HN 2.056 nan 8.190 nan 0.000 0.432 149 Q N 1.644 121.459 119.800 0.026 0.000 2.379 149 Q HA 0.848 5.188 4.340 0.000 0.000 0.278 149 Q C -1.652 174.357 176.000 0.014 0.000 1.068 149 Q CA -0.871 54.947 55.803 0.026 0.000 0.816 149 Q CB 2.139 30.894 28.738 0.029 0.000 1.387 149 Q HN 1.669 nan 8.270 nan 0.000 0.413 150 V N 1.639 121.560 119.914 0.011 0.000 2.733 150 V HA 0.451 4.571 4.120 0.000 0.000 0.306 150 V C -1.417 174.679 176.094 0.002 0.000 1.084 150 V CA -0.637 61.663 62.300 0.001 0.000 0.905 150 V CB 2.096 33.913 31.823 -0.011 0.000 1.010 150 V HN 0.961 nan 8.190 nan 0.000 0.424 151 D N 3.843 124.242 120.400 -0.001 0.000 2.414 151 D HA 0.136 4.776 4.640 0.000 0.000 0.242 151 D C 0.138 176.436 176.300 -0.004 0.000 1.129 151 D CA 0.259 54.259 54.000 -0.000 0.000 0.885 151 D CB 1.390 42.189 40.800 -0.002 0.000 1.198 151 D HN 0.773 nan 8.370 nan 0.000 0.437 152 E N 0.095 120.294 120.200 -0.002 0.000 2.568 152 E HA 0.129 4.479 4.350 0.000 0.000 0.262 152 E C 1.166 177.760 176.600 -0.011 0.000 0.961 152 E CA 1.141 57.538 56.400 -0.005 0.000 0.945 152 E CB 0.092 29.791 29.700 -0.002 0.000 0.924 152 E HN 0.638 nan 8.360 nan 0.000 0.467 153 G N 3.362 112.152 108.800 -0.016 0.000 2.225 153 G HA2 -0.296 3.664 3.960 0.000 0.000 0.254 153 G HA3 -0.296 3.664 3.960 0.000 0.000 0.254 153 G C 0.204 175.089 174.900 -0.025 0.000 0.988 153 G CA 0.238 45.325 45.100 -0.021 0.000 0.625 153 G HN 0.591 nan 8.290 nan 0.000 0.527 154 N N 1.505 120.191 118.700 -0.024 0.000 2.476 154 N HA 0.573 5.313 4.740 0.000 0.000 0.276 154 N C -0.577 174.912 175.510 -0.036 0.000 1.204 154 N CA -0.373 52.660 53.050 -0.027 0.000 0.974 154 N CB 0.738 39.213 38.487 -0.020 0.000 1.204 154 N HN 0.287 nan 8.380 nan 0.000 0.543 155 D N 0.131 120.507 120.400 -0.040 0.000 2.272 155 D HA 0.499 5.139 4.640 0.000 0.000 0.247 155 D C -0.201 176.069 176.300 -0.050 0.000 0.990 155 D CA -0.256 53.711 54.000 -0.054 0.000 0.931 155 D CB 2.105 42.869 40.800 -0.060 0.000 1.195 155 D HN 0.315 nan 8.370 nan 0.000 0.477 156 I N -0.672 119.859 120.570 -0.066 0.000 2.827 156 I HA 0.220 4.390 4.170 0.000 0.000 0.298 156 I C -1.302 174.764 176.117 -0.086 0.000 1.235 156 I CA -0.374 60.890 61.300 -0.060 0.000 1.021 156 I CB 2.335 40.305 38.000 -0.049 0.000 1.259 156 I HN 0.133 nan 8.210 nan 0.000 0.427 157 T N 7.838 122.353 114.554 -0.065 0.000 2.788 157 T HA 0.490 4.840 4.350 0.000 0.000 0.296 157 T C -0.297 174.369 174.700 -0.056 0.000 1.009 157 T CA -0.390 61.665 62.100 -0.075 0.000 0.949 157 T CB 0.671 69.518 68.868 -0.034 0.000 0.946 157 T HN 0.394 nan 8.240 nan 0.000 0.453 158 M N 3.723 123.251 119.600 -0.119 0.000 2.108 158 M HA 0.304 4.784 4.480 0.000 0.000 0.354 158 M C 0.908 177.287 176.300 0.131 0.000 1.229 158 M CA -0.759 54.522 55.300 -0.031 0.000 1.081 158 M CB 0.964 33.474 32.600 -0.150 0.000 1.606 158 M HN 0.609 nan 8.290 nan 0.000 0.467 159 T N -1.021 113.662 114.554 0.214 0.000 2.874 159 T HA 0.363 4.713 4.350 0.000 0.000 0.281 159 T C -0.125 174.783 174.700 0.347 0.000 0.994 159 T CA -0.812 61.446 62.100 0.262 0.000 1.015 159 T CB 1.583 70.540 68.868 0.148 0.000 1.028 159 T HN 0.846 nan 8.240 nan 0.000 0.523 160 c N 3.304 122.057 118.600 0.254 0.000 3.465 160 c HA 0.465 5.035 4.570 0.000 0.000 0.193 160 c C -2.782 171.337 174.090 0.048 0.000 1.515 160 c CA -1.793 54.599 56.329 0.105 0.000 1.340 160 c CB -1.490 41.050 42.510 0.050 0.000 1.928 160 c HN 0.749 nan 8.230 nan 0.000 0.510 161 P HA 0.218 nan 4.420 nan 0.000 0.264 161 P C -0.065 177.217 177.300 -0.029 0.000 1.183 161 P CA 0.562 63.674 63.100 0.020 0.000 0.763 161 P CB 0.220 31.934 31.700 0.024 0.000 0.807 162 C N -0.306 118.989 119.300 -0.009 0.000 3.320 162 C HA 0.823 5.283 4.460 0.000 0.000 0.335 162 C C -0.922 174.087 174.990 0.032 0.000 1.430 162 C CA -0.451 58.550 59.018 -0.029 0.000 1.271 162 C CB 1.357 29.079 27.740 -0.030 0.000 1.609 162 C HN 0.487 nan 8.230 nan 0.000 0.457 163 T N 0.929 115.520 114.554 0.061 0.000 2.912 163 T HA 0.577 4.927 4.350 0.000 0.000 0.299 163 T C -1.072 173.670 174.700 0.069 0.000 1.052 163 T CA -0.004 62.146 62.100 0.084 0.000 0.996 163 T CB 1.148 70.097 68.868 0.134 0.000 1.070 163 T HN 0.945 nan 8.240 nan 0.000 0.465 164 D N 0.915 121.345 120.400 0.049 0.000 2.689 164 D HA -0.153 4.487 4.640 0.000 0.000 0.237 164 D C 0.775 177.093 176.300 0.032 0.000 1.148 164 D CA 0.826 54.849 54.000 0.037 0.000 0.656 164 D CB -1.228 39.597 40.800 0.041 0.000 1.050 164 D HN 0.782 nan 8.370 nan 0.000 0.426 165 C N -1.561 117.754 119.300 0.026 0.000 2.976 165 C HA 0.708 5.168 4.460 0.000 0.000 0.274 165 C C 1.255 176.251 174.990 0.010 0.000 1.487 165 C CA -0.539 58.490 59.018 0.017 0.000 1.789 165 C CB -0.633 27.116 27.740 0.015 0.000 2.771 165 C HN 0.544 nan 8.230 nan 0.000 0.551 166 A N 1.767 124.591 122.820 0.008 0.000 2.520 166 A HA 0.434 4.754 4.320 0.000 0.000 0.245 166 A C 0.682 178.258 177.584 -0.013 0.000 1.072 166 A CA 0.331 52.368 52.037 -0.001 0.000 0.761 166 A CB -0.357 18.641 19.000 -0.002 0.000 1.004 166 A HN 0.790 nan 8.150 nan 0.000 0.499 167 N N -1.151 117.536 118.700 -0.022 0.000 2.725 167 N HA -0.171 4.569 4.740 0.000 0.000 0.249 167 N C -0.048 175.439 175.510 -0.038 0.000 1.103 167 N CA 1.146 54.169 53.050 -0.043 0.000 0.707 167 N CB -1.625 36.826 38.487 -0.059 0.000 1.043 167 N HN 1.143 nan 8.380 nan 0.000 0.553 168 A N -0.167 122.641 122.820 -0.020 0.000 2.316 168 A HA 0.540 4.860 4.320 0.000 0.000 0.284 168 A C 0.569 178.143 177.584 -0.017 0.000 1.115 168 A CA -0.380 51.649 52.037 -0.012 0.000 0.812 168 A CB 0.445 19.444 19.000 -0.002 0.000 1.064 168 A HN 0.407 nan 8.150 nan 0.000 0.489 169 N N 0.408 119.103 118.700 -0.008 0.000 2.518 169 N HA 0.381 5.121 4.740 0.000 0.000 0.266 169 N C -0.866 174.634 175.510 -0.016 0.000 1.196 169 N CA 0.161 53.205 53.050 -0.010 0.000 0.947 169 N CB 0.662 39.153 38.487 0.006 0.000 1.098 169 N HN 0.324 nan 8.380 nan 0.000 0.450 170 V N 2.105 122.002 119.914 -0.028 0.000 2.487 170 V HA 0.476 4.596 4.120 0.000 0.000 0.298 170 V C -0.451 175.670 176.094 0.046 0.000 1.028 170 V CA -0.626 61.679 62.300 0.008 0.000 0.860 170 V CB 1.593 33.465 31.823 0.081 0.000 0.991 170 V HN 0.746 nan 8.190 nan 0.000 0.427 171 T N 3.634 118.190 114.554 0.002 0.000 2.928 171 T HA 0.469 4.819 4.350 0.000 0.000 0.296 171 T C -1.173 173.470 174.700 -0.096 0.000 1.000 171 T CA -0.394 61.681 62.100 -0.042 0.000 0.989 171 T CB 1.003 69.745 68.868 -0.209 0.000 1.005 171 T HN 0.547 nan 8.240 nan 0.000 0.442 172 W N 2.352 123.620 121.300 -0.053 0.000 2.496 172 W HA 0.695 5.355 4.660 -0.000 0.000 0.327 172 W C -0.656 175.812 176.519 -0.085 0.000 1.086 172 W CA -0.481 56.900 57.345 0.061 0.000 1.222 172 W CB 0.839 30.359 29.460 0.100 0.000 1.304 172 W HN 0.595 nan 8.180 nan 0.000 0.547 173 Y N 0.145 120.714 120.300 0.449 0.000 2.634 173 Y HA 0.663 5.213 4.550 0.000 0.000 0.340 173 Y C 0.522 176.673 175.900 0.418 0.000 1.058 173 Y CA -1.347 56.968 58.100 0.358 0.000 1.081 173 Y CB 1.852 40.469 38.460 0.261 0.000 1.295 173 Y HN 0.294 nan 8.280 nan 0.000 0.487 174 T N -1.537 113.304 114.554 0.478 0.000 2.916 174 T HA 0.830 5.180 4.350 0.000 0.000 0.292 174 T C 0.161 174.996 174.700 0.226 0.000 1.055 174 T CA -0.134 62.169 62.100 0.338 0.000 1.009 174 T CB 1.647 70.636 68.868 0.201 0.000 1.118 174 T HN 1.564 nan 8.240 nan 0.000 0.497 175 G N 1.700 110.592 108.800 0.152 0.000 2.464 175 G HA2 0.022 3.982 3.960 0.000 0.000 0.216 175 G HA3 0.022 3.982 3.960 0.000 0.000 0.216 175 G C -2.931 171.975 174.900 0.009 0.000 1.186 175 G CA -0.352 44.724 45.100 -0.039 0.000 1.010 175 G HN 0.879 nan 8.290 nan 0.000 0.585 176 P HA 0.411 nan 4.420 nan 0.000 0.274 176 P C 0.102 176.918 177.300 -0.805 0.000 1.256 176 P CA 0.970 63.518 63.100 -0.921 0.000 0.795 176 P CB 1.015 31.814 31.700 -1.501 0.000 1.038 177 T N -2.599 111.483 114.554 -0.786 0.000 2.932 177 T HA 0.604 4.954 4.350 0.000 0.000 0.289 177 T C -0.238 173.904 174.700 -0.929 0.000 1.039 177 T CA -0.523 61.212 62.100 -0.609 0.000 1.024 177 T CB 0.730 69.571 68.868 -0.045 0.000 1.090 177 T HN 0.170 nan 8.240 nan 0.000 0.496 178 F N 0.466 120.272 119.950 -0.240 0.000 2.879 178 F HA 0.446 4.973 4.527 -0.000 0.000 0.354 178 F C 0.375 175.986 175.800 -0.316 0.000 1.291 178 F CA -1.346 56.506 58.000 -0.245 0.000 1.238 178 F CB -0.331 38.549 39.000 -0.200 0.000 1.005 178 F HN 0.497 nan 8.300 nan 0.000 0.508 179 F N 0.533 120.523 119.950 0.066 0.000 2.754 179 F HA 0.188 4.715 4.527 -0.000 0.000 0.297 179 F C 2.025 177.842 175.800 0.028 0.000 1.122 179 F CA 1.011 59.042 58.000 0.051 0.000 1.400 179 F CB -0.141 38.873 39.000 0.024 0.000 1.117 179 F HN 0.251 nan 8.300 nan 0.000 0.587 180 E N -0.483 119.806 120.200 0.149 0.000 2.441 180 E HA 0.175 4.525 4.350 0.000 0.000 0.212 180 E C 0.198 176.828 176.600 0.049 0.000 0.840 180 E CA 0.073 56.523 56.400 0.082 0.000 1.143 180 E CB 0.145 29.876 29.700 0.052 0.000 1.153 180 E HN 0.156 nan 8.360 nan 0.000 0.539 181 N N -1.010 117.716 118.700 0.042 0.000 2.371 181 N HA 0.212 4.952 4.740 0.000 0.000 0.291 181 N C -0.732 174.872 175.510 0.156 0.000 1.053 181 N CA -0.378 52.700 53.050 0.047 0.000 0.870 181 N CB 1.599 40.068 38.487 -0.030 0.000 1.503 181 N HN 0.143 nan 8.380 nan 0.000 0.485 182 Y N 3.890 124.210 120.300 0.034 0.000 2.436 182 Y HA 0.273 4.823 4.550 0.000 0.000 0.288 182 Y C 1.583 177.496 175.900 0.021 0.000 1.112 182 Y CA 1.308 59.430 58.100 0.036 0.000 1.220 182 Y CB 0.425 38.824 38.460 -0.102 0.000 1.073 182 Y HN 0.619 nan 8.280 nan 0.000 0.552 183 E N -0.473 119.600 120.200 -0.210 0.000 2.015 183 E HA -0.162 4.188 4.350 0.000 0.000 0.191 183 E C 1.767 178.247 176.600 -0.201 0.000 0.991 183 E CA 2.277 58.498 56.400 -0.299 0.000 0.802 183 E CB -0.174 29.430 29.700 -0.160 0.000 0.759 183 E HN 0.554 nan 8.360 nan 0.000 0.447 184 T N -2.803 111.694 114.554 -0.095 0.000 2.969 184 T HA 0.404 4.754 4.350 0.000 0.000 0.250 184 T C 0.929 175.569 174.700 -0.101 0.000 1.021 184 T CA 0.292 62.349 62.100 -0.071 0.000 1.003 184 T CB 0.902 69.700 68.868 -0.117 0.000 1.040 184 T HN 0.383 nan 8.240 nan 0.000 0.492 185 G N 1.403 110.112 108.800 -0.152 0.000 2.698 185 G HA2 0.122 4.082 3.960 0.000 0.000 0.225 185 G HA3 0.122 4.082 3.960 0.000 0.000 0.225 185 G C -0.279 174.352 174.900 -0.448 0.000 1.345 185 G CA -0.285 44.470 45.100 -0.575 0.000 0.871 185 G HN 1.328 nan 8.290 nan 0.000 0.540 186 T N -2.324 111.919 114.554 -0.518 0.000 2.848 186 T HA 0.655 5.005 4.350 0.000 0.000 0.285 186 T C -0.734 173.740 174.700 -0.376 0.000 0.995 186 T CA -0.671 61.254 62.100 -0.293 0.000 0.970 186 T CB 1.754 70.528 68.868 -0.156 0.000 0.976 186 T HN 0.862 nan 8.240 nan 0.000 0.441 187 Y N 1.604 121.707 120.300 -0.327 0.000 2.313 187 Y HA 0.505 5.055 4.550 0.000 0.000 0.332 187 Y C 0.613 176.502 175.900 -0.019 0.000 1.071 187 Y CA -0.636 57.286 58.100 -0.295 0.000 1.169 187 Y CB 1.279 39.336 38.460 -0.672 0.000 1.192 187 Y HN 0.576 nan 8.280 nan 0.000 0.487 188 Q N 5.415 125.340 119.800 0.207 0.000 2.314 188 Q HA 0.375 4.716 4.340 0.000 0.000 0.259 188 Q C -2.538 173.668 176.000 0.343 0.000 0.951 188 Q CA -2.247 53.696 55.803 0.233 0.000 0.909 188 Q CB 1.200 30.027 28.738 0.148 0.000 1.236 188 Q HN 0.323 nan 8.270 nan 0.000 0.444 189 P HA -0.102 nan 4.420 nan 0.000 0.265 189 P C -0.478 176.999 177.300 0.297 0.000 1.193 189 P CA 0.112 63.252 63.100 0.067 0.000 0.765 189 P CB 0.715 32.348 31.700 -0.112 0.000 0.823 190 L N 3.791 125.175 121.223 0.267 0.000 2.519 190 L HA 0.600 4.940 4.340 0.000 0.000 0.194 190 L C 0.260 177.328 176.870 0.331 0.000 1.072 190 L CA 1.011 56.031 54.840 0.301 0.000 0.845 190 L CB -0.254 41.960 42.059 0.258 0.000 1.138 190 L HN 0.393 nan 8.230 nan 0.000 0.487 191 A N -0.461 122.565 122.820 0.343 0.000 2.606 191 A HA 0.703 5.023 4.320 0.000 0.000 0.293 191 A C -1.545 176.283 177.584 0.407 0.000 1.082 191 A CA -0.409 51.797 52.037 0.281 0.000 0.685 191 A CB 1.147 20.154 19.000 0.011 0.000 1.284 191 A HN 0.229 nan 8.150 nan 0.000 0.408 192 N N -0.013 118.895 118.700 0.347 0.000 2.367 192 N HA 0.528 5.269 4.740 0.000 0.000 0.278 192 N C -1.514 173.912 175.510 -0.140 0.000 1.117 192 N CA -0.412 52.728 53.050 0.151 0.000 0.867 192 N CB 1.783 40.282 38.487 0.020 0.000 1.649 192 N HN 0.672 nan 8.380 nan 0.000 0.479 193 K N 2.288 122.493 120.400 -0.324 0.000 2.652 193 K HA 0.340 4.660 4.320 0.000 0.000 0.249 193 K C -1.287 175.189 176.600 -0.207 0.000 0.986 193 K CA -0.664 55.333 56.287 -0.483 0.000 0.867 193 K CB 0.332 32.169 32.500 -1.105 0.000 1.201 193 K HN 0.787 nan 8.250 nan 0.000 0.450 194 N N 1.959 120.621 118.700 -0.064 0.000 2.447 194 N HA 0.053 4.793 4.740 0.000 0.000 0.271 194 N C 0.359 175.923 175.510 0.089 0.000 1.226 194 N CA -0.462 52.634 53.050 0.077 0.000 0.980 194 N CB 0.589 39.205 38.487 0.215 0.000 1.206 194 N HN 0.365 nan 8.380 nan 0.000 0.558 195 Q N -0.605 119.227 119.800 0.054 0.000 2.547 195 Q HA 0.051 4.391 4.340 0.000 0.000 0.217 195 Q C -0.259 175.486 176.000 -0.426 0.000 0.978 195 Q CA 0.605 56.271 55.803 -0.228 0.000 0.962 195 Q CB -0.590 27.926 28.738 -0.370 0.000 0.990 195 Q HN 0.647 nan 8.270 nan 0.000 0.538 196 F N -1.505 118.419 119.950 -0.043 0.000 2.682 196 F HA 0.318 4.845 4.527 0.000 0.000 0.308 196 F C 1.544 177.328 175.800 -0.027 0.000 1.093 196 F CA 0.127 58.109 58.000 -0.029 0.000 1.244 196 F CB 0.427 39.412 39.000 -0.024 0.000 1.052 196 F HN 0.082 nan 8.300 nan 0.000 0.573 197 G N 1.602 110.460 108.800 0.096 0.000 2.148 197 G HA2 -0.319 3.641 3.960 0.000 0.000 0.254 197 G HA3 -0.319 3.641 3.960 0.000 0.000 0.254 197 G C 0.090 175.023 174.900 0.055 0.000 0.981 197 G CA 0.275 45.403 45.100 0.046 0.000 0.670 197 G HN 0.356 nan 8.290 nan 0.000 0.528 198 I N 1.990 122.606 120.570 0.075 0.000 2.353 198 I HA 0.764 4.934 4.170 0.000 0.000 0.293 198 I C 0.437 176.564 176.117 0.017 0.000 0.992 198 I CA -0.251 61.084 61.300 0.059 0.000 1.268 198 I CB 1.413 39.445 38.000 0.053 0.000 1.387 198 I HN 0.398 nan 8.210 nan 0.000 0.478 199 T N 3.238 117.822 114.554 0.050 0.000 2.912 199 T HA 0.636 4.986 4.350 0.000 0.000 0.288 199 T C -1.169 173.580 174.700 0.081 0.000 1.030 199 T CA -0.616 61.484 62.100 0.001 0.000 1.020 199 T CB 1.193 70.102 68.868 0.068 0.000 1.056 199 T HN 0.789 nan 8.240 nan 0.000 0.480 200 W N 2.441 123.555 121.300 -0.310 0.000 3.022 200 W HA 0.700 5.360 4.660 -0.000 0.000 0.335 200 W C -2.599 173.630 176.519 -0.482 0.000 1.133 200 W CA -1.548 55.673 57.345 -0.206 0.000 1.219 200 W CB 1.618 31.012 29.460 -0.111 0.000 1.409 200 W HN 0.671 nan 8.180 nan 0.000 0.507 201 F N 3.378 122.866 119.950 -0.770 0.000 2.578 201 F HA 0.411 4.938 4.527 -0.000 0.000 0.311 201 F C 0.652 175.581 175.800 -1.452 0.000 1.094 201 F CA -1.069 56.467 58.000 -0.774 0.000 0.923 201 F CB 1.964 40.741 39.000 -0.373 0.000 1.230 201 F HN 0.323 nan 8.300 nan 0.000 0.450 202 S N 0.108 115.310 115.700 -0.830 0.000 2.584 202 S HA 0.104 4.574 4.470 0.000 0.000 0.270 202 S C 1.214 175.646 174.600 -0.279 0.000 1.346 202 S CA -0.023 57.862 58.200 -0.524 0.000 1.018 202 S CB 1.135 64.316 63.200 -0.032 0.000 0.899 202 S HN 0.832 nan 8.310 nan 0.000 0.542 203 S N 0.103 115.712 115.700 -0.152 0.000 2.440 203 S HA -0.200 4.270 4.470 0.000 0.000 0.238 203 S C 1.523 176.080 174.600 -0.072 0.000 1.010 203 S CA 1.148 59.290 58.200 -0.097 0.000 0.972 203 S CB -0.732 62.446 63.200 -0.036 0.000 0.774 203 S HN 0.902 nan 8.310 nan 0.000 0.501 204 E N 1.486 121.656 120.200 -0.049 0.000 2.208 204 E HA -0.062 4.288 4.350 0.000 0.000 0.193 204 E C 1.733 178.299 176.600 -0.057 0.000 0.988 204 E CA 1.366 57.746 56.400 -0.033 0.000 0.828 204 E CB -0.113 29.588 29.700 0.001 0.000 0.763 204 E HN 0.933 nan 8.360 nan 0.000 0.478 205 I N -3.645 116.876 120.570 -0.082 0.000 4.439 205 I HA 0.435 4.605 4.170 0.000 0.000 0.331 205 I C 0.491 176.496 176.117 -0.187 0.000 1.345 205 I CA -0.565 60.666 61.300 -0.115 0.000 1.193 205 I CB 0.546 38.490 38.000 -0.094 0.000 1.221 205 I HN -0.113 nan 8.210 nan 0.000 0.429 206 A N 2.018 124.730 122.820 -0.181 0.000 2.545 206 A HA 0.450 4.770 4.320 0.000 0.000 0.253 206 A C 1.438 178.888 177.584 -0.225 0.000 1.074 206 A CA 0.997 52.894 52.037 -0.233 0.000 0.760 206 A CB -0.723 18.165 19.000 -0.185 0.000 1.005 206 A HN 1.173 nan 8.150 nan 0.000 0.506 207 G N 2.198 110.823 108.800 -0.292 0.000 2.218 207 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 207 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 207 G C 0.537 175.306 174.900 -0.218 0.000 0.994 207 G CA 0.298 45.268 45.100 -0.216 0.000 0.637 207 G HN 1.648 nan 8.290 nan 0.000 0.505 208 R N -0.762 119.582 120.500 -0.260 0.000 2.599 208 R HA 0.745 5.085 4.340 0.000 0.000 0.451 208 R C 0.008 176.144 176.300 -0.273 0.000 0.988 208 R CA 0.465 56.433 56.100 -0.220 0.000 1.085 208 R CB 0.496 30.703 30.300 -0.154 0.000 1.452 208 R HN 1.327 nan 8.270 nan 0.000 0.596 209 A N 0.657 123.221 122.820 -0.428 0.000 2.594 209 A HA 0.785 5.105 4.320 0.000 0.000 0.295 209 A C -0.885 176.298 177.584 -0.668 0.000 1.071 209 A CA -0.369 51.382 52.037 -0.477 0.000 0.685 209 A CB 1.956 nan 19.000 nan 0.000 1.285 209 A HN 0.451 nan 8.150 nan 0.000 0.405 210 S N -0.338 115.160 115.700 -0.337 0.000 2.611 210 S HA 0.790 5.260 4.470 0.000 0.000 0.268 210 S C -1.299 173.310 174.600 0.016 0.000 1.156 210 S CA -0.666 57.504 58.200 -0.049 0.000 0.817 210 S CB 0.533 63.710 63.200 -0.038 0.000 1.122 210 S HN 0.787 nan 8.310 nan 0.000 0.466 211 F N 1.646 121.726 119.950 0.216 0.000 2.404 211 F HA 0.655 5.182 4.527 0.000 0.000 0.339 211 F C 1.005 176.858 175.800 0.089 0.000 1.105 211 F CA -0.199 57.885 58.000 0.140 0.000 1.087 211 F CB 1.949 41.045 39.000 0.159 0.000 1.143 211 F HN 0.644 nan 8.300 nan 0.000 0.491 212 S N 2.912 118.742 115.700 0.216 0.000 2.532 212 S HA 0.643 5.113 4.470 0.000 0.000 0.318 212 S C 0.167 174.869 174.600 0.171 0.000 1.083 212 S CA 0.328 58.615 58.200 0.145 0.000 1.131 212 S CB -0.365 62.878 63.200 0.073 0.000 0.973 212 S HN 1.220 nan 8.310 nan 0.000 0.468 213 G N 3.682 112.576 108.800 0.157 0.000 2.527 213 G HA2 -0.057 3.903 3.960 0.000 0.000 0.227 213 G HA3 -0.057 3.903 3.960 0.000 0.000 0.227 213 G C 0.761 175.753 174.900 0.154 0.000 1.291 213 G CA -0.195 44.985 45.100 0.133 0.000 0.904 213 G HN 1.454 nan 8.290 nan 0.000 0.577 214 A N -0.825 122.072 122.820 0.129 0.000 2.021 214 A HA 0.374 4.694 4.320 0.000 0.000 0.216 214 A C 2.278 179.965 177.584 0.173 0.000 1.163 214 A CA 2.125 54.224 52.037 0.103 0.000 0.676 214 A CB -0.070 18.968 19.000 0.062 0.000 0.818 214 A HN 0.673 nan 8.150 nan 0.000 0.453 215 R N -1.410 119.259 120.500 0.282 0.000 2.428 215 R HA 0.117 4.457 4.340 0.000 0.000 0.193 215 R C -0.505 176.205 176.300 0.683 0.000 0.852 215 R CA -0.281 56.084 56.100 0.441 0.000 1.055 215 R CB -0.182 30.288 30.300 0.283 0.000 1.343 215 R HN 0.278 nan 8.270 nan 0.000 0.655 216 N N 2.553 121.523 118.700 0.450 0.000 2.356 216 N HA -0.057 4.683 4.740 0.000 0.000 0.252 216 N C -0.698 174.848 175.510 0.059 0.000 1.241 216 N CA 0.392 53.633 53.050 0.318 0.000 0.861 216 N CB 0.539 39.129 38.487 0.173 0.000 1.075 216 N HN -0.004 nan 8.380 nan 0.000 0.461 217 L N 3.105 124.095 121.223 -0.388 0.000 2.287 217 L HA 0.394 4.734 4.340 0.000 0.000 0.287 217 L C -0.950 175.606 176.870 -0.522 0.000 1.022 217 L CA -0.689 53.644 54.840 -0.845 0.000 0.814 217 L CB 1.414 42.447 42.059 -1.709 0.000 1.217 217 L HN 0.240 nan 8.230 nan 0.000 0.420 218 V N 6.619 126.312 119.914 -0.368 0.000 2.370 218 V HA 0.425 4.545 4.120 0.000 0.000 0.279 218 V C -0.217 175.728 176.094 -0.248 0.000 1.029 218 V CA -0.504 61.653 62.300 -0.239 0.000 0.870 218 V CB 1.371 33.107 31.823 -0.145 0.000 0.984 218 V HN 0.660 nan 8.190 nan 0.000 0.451 219 I N 6.236 126.678 120.570 -0.212 0.000 2.378 219 I HA 0.539 4.709 4.170 0.000 0.000 0.291 219 I C 0.156 176.191 176.117 -0.137 0.000 0.992 219 I CA -0.199 60.990 61.300 -0.185 0.000 1.154 219 I CB 1.071 38.971 38.000 -0.168 0.000 1.315 219 I HN 0.567 nan 8.210 nan 0.000 0.448 220 R N 5.918 126.337 120.500 -0.135 0.000 2.598 220 R HA 0.760 5.100 4.340 0.000 0.000 0.279 220 R C 0.077 176.324 176.300 -0.087 0.000 0.984 220 R CA -0.398 55.639 56.100 -0.105 0.000 0.999 220 R CB 1.367 31.601 30.300 -0.110 0.000 1.114 220 R HN 0.851 nan 8.270 nan 0.000 0.493 221 A N 1.009 123.789 122.820 -0.066 0.000 2.416 221 A HA -0.176 4.144 4.320 0.000 0.000 0.293 221 A C 0.452 178.007 177.584 -0.048 0.000 1.452 221 A CA 0.579 52.584 52.037 -0.053 0.000 0.738 221 A CB -1.769 17.198 19.000 -0.054 0.000 1.123 221 A HN 0.947 nan 8.150 nan 0.000 0.389 222 A N 1.007 123.801 122.820 -0.043 0.000 2.587 222 A HA 0.399 4.719 4.320 0.000 0.000 0.235 222 A C 0.688 178.260 177.584 -0.021 0.000 1.044 222 A CA 1.239 53.257 52.037 -0.033 0.000 0.754 222 A CB 0.101 19.087 19.000 -0.024 0.000 0.968 222 A HN 0.779 nan 8.150 nan 0.000 0.509 223 K N 1.350 121.741 120.400 -0.014 0.000 2.221 223 K HA 0.404 4.724 4.320 0.000 0.000 0.243 223 K C 0.910 177.517 176.600 0.011 0.000 0.968 223 K CA -0.575 55.709 56.287 -0.005 0.000 0.846 223 K CB 1.429 33.925 32.500 -0.007 0.000 1.141 223 K HN 0.618 nan 8.250 nan 0.000 0.434 224 I N -1.344 119.236 120.570 0.017 0.000 2.454 224 I HA -0.198 3.972 4.170 0.000 0.000 0.254 224 I C 1.647 177.792 176.117 0.048 0.000 1.156 224 I CA 1.458 62.776 61.300 0.031 0.000 1.433 224 I CB -0.997 37.018 38.000 0.026 0.000 1.082 224 I HN 0.665 nan 8.210 nan 0.000 0.432 225 T N -3.006 111.572 114.554 0.039 0.000 3.160 225 T HA 0.029 4.379 4.350 0.000 0.000 0.257 225 T C 1.249 175.982 174.700 0.055 0.000 1.147 225 T CA 0.647 62.778 62.100 0.052 0.000 1.064 225 T CB -0.556 68.334 68.868 0.037 0.000 0.949 225 T HN 0.322 nan 8.240 nan 0.000 0.526 226 D N 1.895 122.321 120.400 0.043 0.000 2.289 226 D HA 0.269 4.909 4.640 0.000 0.000 0.207 226 D C 1.201 177.536 176.300 0.058 0.000 0.966 226 D CA 0.279 54.300 54.000 0.035 0.000 0.868 226 D CB -0.310 40.496 40.800 0.009 0.000 0.943 226 D HN 0.619 nan 8.370 nan 0.000 0.514 227 A N 0.131 123.006 122.820 0.093 0.000 2.531 227 A HA 0.484 4.804 4.320 0.000 0.000 0.236 227 A C 1.016 178.702 177.584 0.169 0.000 1.062 227 A CA 1.004 53.133 52.037 0.153 0.000 0.760 227 A CB 0.120 19.244 19.000 0.205 0.000 0.995 227 A HN 0.314 nan 8.150 nan 0.000 0.501 228 G N 0.690 109.537 108.800 0.079 0.000 2.339 228 G HA2 0.350 4.310 3.960 0.000 0.000 0.275 228 G HA3 0.350 4.310 3.960 0.000 0.000 0.275 228 G C -0.790 173.892 174.900 -0.363 0.000 1.323 228 G CA -0.376 44.534 45.100 -0.317 0.000 0.927 228 G HN 0.942 nan 8.290 nan 0.000 0.486 229 R N -0.323 119.949 120.500 -0.380 0.000 2.460 229 R HA 0.698 5.038 4.340 0.000 0.000 0.303 229 R C -0.087 176.189 176.300 -0.039 0.000 0.968 229 R CA -0.420 55.535 56.100 -0.242 0.000 0.889 229 R CB 1.544 31.683 30.300 -0.268 0.000 1.123 229 R HN 1.124 nan 8.270 nan 0.000 0.455 230 V N 0.746 120.641 119.914 -0.031 0.000 2.864 230 V HA 0.748 4.868 4.120 0.000 0.000 0.314 230 V C -1.426 174.754 176.094 0.143 0.000 1.073 230 V CA -1.071 61.358 62.300 0.216 0.000 0.956 230 V CB 1.635 33.626 31.823 0.279 0.000 1.023 230 V HN 0.762 nan 8.190 nan 0.000 0.435 231 W N 1.458 122.952 121.300 0.323 0.000 2.819 231 W HA 0.728 5.388 4.660 0.000 0.000 0.337 231 W C -0.564 175.958 176.519 0.005 0.000 1.077 231 W CA -0.583 56.878 57.345 0.194 0.000 1.226 231 W CB 1.820 31.409 29.460 0.215 0.000 1.419 231 W HN 0.894 nan 8.180 nan 0.000 0.502 232 c N 3.472 121.986 118.600 -0.142 0.000 2.281 232 c HA 0.601 5.171 4.570 0.000 0.000 0.323 232 c C -0.264 173.674 174.090 -0.253 0.000 1.270 232 c CA -0.258 55.598 56.329 -0.787 0.000 1.559 232 c CB -0.366 41.376 42.510 -1.280 0.000 2.239 232 c HN 0.737 nan 8.230 nan 0.000 0.488 233 E N 5.647 125.755 120.200 -0.153 0.000 2.187 233 E HA 0.620 4.970 4.350 0.000 0.000 0.268 233 E C -1.521 175.054 176.600 -0.042 0.000 0.896 233 E CA -0.513 55.888 56.400 0.000 0.000 0.766 233 E CB 1.147 30.941 29.700 0.157 0.000 1.142 233 E HN 0.800 nan 8.360 nan 0.000 0.408 234 L N 3.048 124.261 121.223 -0.018 0.000 2.341 234 L HA 0.759 5.099 4.340 0.000 0.000 0.278 234 L C -0.627 176.251 176.870 0.014 0.000 1.005 234 L CA -0.899 53.934 54.840 -0.012 0.000 0.818 234 L CB 1.852 43.900 42.059 -0.018 0.000 1.259 234 L HN 0.609 nan 8.230 nan 0.000 0.418 235 A N 0.762 123.589 122.820 0.012 0.000 2.359 235 A HA 0.615 4.935 4.320 0.000 0.000 0.303 235 A C 0.278 177.870 177.584 0.013 0.000 1.066 235 A CA -0.340 51.708 52.037 0.018 0.000 0.730 235 A CB 1.387 20.397 19.000 0.017 0.000 1.211 235 A HN 0.780 nan 8.150 nan 0.000 0.439 236 T N -1.011 113.553 114.554 0.016 0.000 3.054 236 T HA 0.559 4.909 4.350 0.000 0.000 0.255 236 T C 0.711 175.419 174.700 0.013 0.000 1.035 236 T CA 0.550 62.657 62.100 0.011 0.000 0.941 236 T CB 0.035 68.909 68.868 0.011 0.000 1.026 236 T HN 1.942 nan 8.240 nan 0.000 0.533 237 G N -0.730 108.080 108.800 0.016 0.000 2.342 237 G HA2 0.470 4.430 3.960 0.000 0.000 0.297 237 G HA3 0.470 4.430 3.960 0.000 0.000 0.297 237 G C 0.034 174.941 174.900 0.012 0.000 1.313 237 G CA 0.105 45.214 45.100 0.015 0.000 0.830 237 G HN 0.172 nan 8.290 nan 0.000 0.506 238 Q N -1.006 118.800 119.800 0.010 0.000 2.424 238 Q HA 0.526 4.866 4.340 0.000 0.000 0.204 238 Q C 1.400 177.405 176.000 0.007 0.000 0.933 238 Q CA 1.314 57.119 55.803 0.004 0.000 0.929 238 Q CB 0.105 nan 28.738 nan 0.000 1.037 238 Q HN 1.838 nan 8.270 nan 0.000 0.511 239 G N 0.814 109.623 108.800 0.015 0.000 2.539 239 G HA2 0.302 4.262 3.960 0.000 0.000 0.258 239 G HA3 0.302 4.262 3.960 0.000 0.000 0.258 239 G C 0.733 175.651 174.900 0.029 0.000 1.202 239 G CA 0.286 45.398 45.100 0.020 0.000 0.851 239 G HN 0.597 nan 8.290 nan 0.000 0.556 240 E N 0.822 121.043 120.200 0.034 0.000 2.153 240 E HA -0.140 4.210 4.350 0.000 0.000 0.194 240 E C 1.829 178.464 176.600 0.059 0.000 0.988 240 E CA 0.682 57.114 56.400 0.054 0.000 0.811 240 E CB -0.194 29.536 29.700 0.050 0.000 0.746 240 E HN 0.470 nan 8.360 nan 0.000 0.466 241 L N 1.049 122.298 121.223 0.044 0.000 2.395 241 L HA -0.053 4.287 4.340 0.000 0.000 0.218 241 L C 1.078 177.972 176.870 0.040 0.000 1.130 241 L CA 0.555 55.419 54.840 0.039 0.000 0.826 241 L CB -0.078 42.004 42.059 0.038 0.000 0.941 241 L HN 0.058 nan 8.230 nan 0.000 0.451 242 D N 0.390 120.813 120.400 0.040 0.000 2.336 242 D HA 0.194 4.834 4.640 0.000 0.000 0.229 242 D C 0.549 176.874 176.300 0.042 0.000 1.061 242 D CA 0.334 54.355 54.000 0.035 0.000 0.875 242 D CB 0.407 41.223 40.800 0.027 0.000 0.904 242 D HN 0.234 nan 8.370 nan 0.000 0.525 243 A N 0.084 122.941 122.820 0.061 0.000 2.539 243 A HA 0.613 4.933 4.320 0.000 0.000 0.296 243 A C -1.483 176.178 177.584 0.129 0.000 1.073 243 A CA -0.633 51.451 52.037 0.077 0.000 0.700 243 A CB 2.465 21.505 19.000 0.066 0.000 1.296 243 A HN -0.078 nan 8.150 nan 0.000 0.405 244 D N -0.555 119.927 120.400 0.136 0.000 2.623 244 D HA 0.643 5.283 4.640 0.000 0.000 0.241 244 D C -0.874 175.550 176.300 0.206 0.000 1.241 244 D CA -0.246 53.877 54.000 0.205 0.000 0.788 244 D CB 1.502 42.356 40.800 0.089 0.000 1.413 244 D HN 0.838 nan 8.370 nan 0.000 0.429 245 R N 0.061 120.778 120.500 0.362 0.000 2.680 245 R HA 0.825 5.165 4.340 0.000 0.000 0.269 245 R C -1.681 174.866 176.300 0.412 0.000 1.026 245 R CA -0.904 55.368 56.100 0.286 0.000 0.889 245 R CB 1.639 32.046 30.300 0.179 0.000 1.241 245 R HN 0.234 nan 8.270 nan 0.000 0.463 246 S N 0.465 116.351 115.700 0.310 0.000 2.564 246 S HA 0.600 5.070 4.470 0.000 0.000 0.274 246 S C -1.170 173.402 174.600 -0.046 0.000 1.124 246 S CA -0.412 57.899 58.200 0.185 0.000 0.869 246 S CB 1.860 65.081 63.200 0.033 0.000 1.105 246 S HN 0.832 nan 8.310 nan 0.000 0.472 247 S N 1.733 117.138 115.700 -0.491 0.000 2.664 247 S HA 0.885 5.355 4.470 0.000 0.000 0.304 247 S C -0.807 173.545 174.600 -0.413 0.000 1.099 247 S CA -0.447 57.220 58.200 -0.888 0.000 1.003 247 S CB 1.626 63.630 63.200 -1.993 0.000 1.092 247 S HN 0.685 nan 8.310 nan 0.000 0.525 248 T N 2.009 116.371 114.554 -0.321 0.000 2.971 248 T HA 0.418 4.768 4.350 0.000 0.000 0.304 248 T C -0.881 173.747 174.700 -0.120 0.000 1.038 248 T CA -0.577 61.446 62.100 -0.128 0.000 1.007 248 T CB 0.949 69.822 68.868 0.008 0.000 1.055 248 T HN 0.601 nan 8.240 nan 0.000 0.451 249 I N 3.488 124.016 120.570 -0.070 0.000 2.352 249 I HA 0.268 4.438 4.170 0.000 0.000 0.290 249 I C -0.171 175.960 176.117 0.023 0.000 1.036 249 I CA -0.673 60.607 61.300 -0.034 0.000 1.336 249 I CB 0.932 38.963 38.000 0.052 0.000 1.407 249 I HN 0.476 nan 8.210 nan 0.000 0.497 250 L N 8.121 129.357 121.223 0.023 0.000 2.257 250 L HA 0.402 4.742 4.340 0.000 0.000 0.290 250 L C 0.426 177.354 176.870 0.096 0.000 1.044 250 L CA -0.200 54.668 54.840 0.047 0.000 0.810 250 L CB 0.661 42.736 42.059 0.027 0.000 1.193 250 L HN 0.674 nan 8.230 nan 0.000 0.425 251 K N 5.288 125.740 120.400 0.088 0.000 2.227 251 K HA 0.711 5.032 4.320 0.000 0.000 0.280 251 K C 0.452 177.092 176.600 0.068 0.000 1.041 251 K CA -0.032 56.314 56.287 0.098 0.000 0.905 251 K CB 0.094 32.639 32.500 0.076 0.000 1.068 251 K HN 1.655 nan 8.250 nan 0.000 0.470 252 V N 0.000 119.958 119.914 0.074 0.000 2.409 252 V HA 0.000 4.120 4.120 0.000 0.000 0.244 252 V CA 0.000 62.330 62.300 0.049 0.000 1.235 252 V CB 0.000 31.842 31.823 0.032 0.000 1.184 252 V HN 0.000 nan 8.190 nan 0.000 0.556