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 2fn9_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKMAIVISTL NNPWFVVLAE TAKQRAEQLG YEATIFDSQN DTAKESAHFD DATA SEQUENCE AIIAAGYDAI IFNPTDADGS IANVKRAKEA GIPVFCVDRG INARGLAVAQ DATA SEQUENCE IYSDNYYGGV LAGEYFVKFL KEKYPDAKEI PYAELLGILS AQPTWDRSNG DATA SEQUENCE FHSVVDQYPE FKMVAQQSAE FDRDTAYKVT EQILQAHPEI KAIWCGNDAM DATA SEQUENCE ALGAMKACEA AGRTDIYIFG FDGAEDVINA IKEGKQIVAT IMQFPKLMAR DATA SEQUENCE LAVEWADQYL RGERSFPEIV PVTVELVTRE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 175.058 174.900 0.263 0.000 0.946 2 G CA 0.000 45.214 45.100 0.190 0.000 0.502 3 K N -0.694 119.825 120.400 0.197 0.000 2.422 3 K HA 0.803 5.123 4.320 -0.000 0.000 0.251 3 K C -0.847 175.919 176.600 0.275 0.000 0.933 3 K CA -1.031 55.358 56.287 0.171 0.000 0.798 3 K CB 2.489 34.943 32.500 -0.078 0.000 1.238 3 K HN 0.455 nan 8.250 nan 0.000 0.428 4 M N 2.015 121.793 119.600 0.296 0.000 2.383 4 M HA 0.455 4.935 4.480 -0.000 0.000 0.325 4 M C -0.843 175.591 176.300 0.223 0.000 1.092 4 M CA -0.886 54.537 55.300 0.206 0.000 0.961 4 M CB 2.295 34.884 32.600 -0.018 0.000 1.672 4 M HN 0.904 nan 8.290 nan 0.000 0.438 5 A N 4.228 127.028 122.820 -0.033 0.000 2.290 5 A HA 0.767 5.087 4.320 -0.000 0.000 0.310 5 A C -0.586 176.946 177.584 -0.087 0.000 1.202 5 A CA -0.594 51.285 52.037 -0.262 0.000 0.837 5 A CB 0.250 18.749 19.000 -0.835 0.000 1.139 5 A HN 0.886 nan 8.150 nan 0.000 0.509 6 I N 3.373 123.964 120.570 0.036 0.000 2.330 6 I HA 0.245 4.415 4.170 -0.000 0.000 0.286 6 I C -0.724 175.461 176.117 0.114 0.000 1.025 6 I CA -0.517 60.814 61.300 0.052 0.000 1.197 6 I CB 1.581 39.596 38.000 0.025 0.000 1.358 6 I HN 0.267 nan 8.210 nan 0.000 0.467 7 V N 7.618 127.613 119.914 0.135 0.000 2.318 7 V HA 0.342 4.462 4.120 -0.000 0.000 0.271 7 V C -0.059 176.210 176.094 0.292 0.000 1.030 7 V CA -0.454 61.973 62.300 0.212 0.000 0.844 7 V CB 1.469 33.418 31.823 0.210 0.000 1.015 7 V HN 0.465 nan 8.190 nan 0.000 0.460 8 I N 4.301 124.988 120.570 0.195 0.000 2.460 8 I HA 0.349 4.519 4.170 -0.000 0.000 0.298 8 I C 1.582 177.767 176.117 0.113 0.000 0.989 8 I CA 0.483 61.876 61.300 0.156 0.000 1.173 8 I CB 2.420 40.494 38.000 0.125 0.000 1.338 8 I HN 0.654 nan 8.210 nan 0.000 0.456 9 S N 3.345 119.059 115.700 0.023 0.000 2.382 9 S HA -0.041 4.429 4.470 -0.000 0.000 0.228 9 S C 0.885 175.393 174.600 -0.153 0.000 1.027 9 S CA 1.174 59.319 58.200 -0.092 0.000 0.991 9 S CB -0.363 62.693 63.200 -0.240 0.000 0.823 9 S HN 0.810 nan 8.310 nan 0.000 0.469 10 T N -1.111 113.303 114.554 -0.232 0.000 2.786 10 T HA 0.547 4.897 4.350 -0.000 0.000 0.316 10 T C -0.958 173.717 174.700 -0.042 0.000 1.503 10 T CA -0.761 61.243 62.100 -0.161 0.000 1.019 10 T CB 1.080 69.787 68.868 -0.269 0.000 1.415 10 T HN 0.147 nan 8.240 nan 0.000 0.496 11 L N 2.937 124.170 121.223 0.018 0.000 2.959 11 L HA 0.315 4.655 4.340 -0.000 0.000 0.259 11 L C 1.460 178.377 176.870 0.079 0.000 1.185 11 L CA -0.173 54.710 54.840 0.072 0.000 0.998 11 L CB 0.078 42.167 42.059 0.049 0.000 1.337 11 L HN 0.674 nan 8.230 nan 0.000 0.555 12 N N -0.952 117.784 118.700 0.061 0.000 2.370 12 N HA -0.021 4.719 4.740 -0.000 0.000 0.198 12 N C 0.018 175.594 175.510 0.110 0.000 1.156 12 N CA 0.134 53.223 53.050 0.065 0.000 0.839 12 N CB -0.009 38.497 38.487 0.032 0.000 0.989 12 N HN 0.136 nan 8.380 nan 0.000 0.468 13 N N 0.120 118.938 118.700 0.197 0.000 2.369 13 N HA 0.273 5.013 4.740 -0.000 0.000 0.287 13 N C -2.360 173.311 175.510 0.268 0.000 1.067 13 N CA -1.591 51.613 53.050 0.258 0.000 0.888 13 N CB 2.268 41.002 38.487 0.413 0.000 1.616 13 N HN -0.236 nan 8.380 nan 0.000 0.482 14 P HA -0.120 nan 4.420 nan 0.000 0.219 14 P C 1.562 178.931 177.300 0.115 0.000 1.146 14 P CA 0.858 64.030 63.100 0.119 0.000 0.808 14 P CB 0.121 31.869 31.700 0.081 0.000 0.779 15 W N 0.692 121.938 121.300 -0.089 0.000 2.335 15 W HA -0.212 4.448 4.660 -0.000 0.000 0.311 15 W C 1.492 177.820 176.519 -0.317 0.000 1.213 15 W CA 1.149 58.329 57.345 -0.275 0.000 1.274 15 W CB -0.923 28.250 29.460 -0.477 0.000 1.148 15 W HN -0.133 nan 8.180 nan 0.000 0.498 16 F N 0.400 120.412 119.950 0.103 0.000 2.293 16 F HA -0.136 4.391 4.527 -0.000 0.000 0.297 16 F C 2.417 178.182 175.800 -0.058 0.000 1.089 16 F CA 1.234 59.231 58.000 -0.005 0.000 1.377 16 F CB -1.288 37.770 39.000 0.098 0.000 1.051 16 F HN -0.351 nan 8.300 nan 0.000 0.511 17 V N -0.595 119.396 119.914 0.128 0.000 2.295 17 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 17 V C 2.317 178.390 176.094 -0.035 0.000 1.049 17 V CA 1.502 63.831 62.300 0.048 0.000 1.024 17 V CB -0.765 31.087 31.823 0.049 0.000 0.648 17 V HN 0.164 nan 8.190 nan 0.000 0.447 18 V N -0.183 119.672 119.914 -0.098 0.000 2.287 18 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 18 V C 2.329 178.305 176.094 -0.198 0.000 1.053 18 V CA 2.039 64.246 62.300 -0.155 0.000 1.027 18 V CB -0.545 31.153 31.823 -0.208 0.000 0.646 18 V HN 0.440 nan 8.190 nan 0.000 0.447 19 L N -0.059 120.993 121.223 -0.285 0.000 2.012 19 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 19 L C 2.720 179.522 176.870 -0.113 0.000 1.073 19 L CA 1.810 56.500 54.840 -0.250 0.000 0.748 19 L CB -0.814 41.062 42.059 -0.304 0.000 0.891 19 L HN 0.375 nan 8.230 nan 0.000 0.431 20 A N -0.319 122.469 122.820 -0.054 0.000 1.873 20 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 20 A C 2.165 179.728 177.584 -0.035 0.000 1.186 20 A CA 1.438 53.464 52.037 -0.019 0.000 0.616 20 A CB -0.395 18.614 19.000 0.015 0.000 0.823 20 A HN 0.437 nan 8.150 nan 0.000 0.442 21 E N -0.787 119.388 120.200 -0.041 0.000 2.106 21 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 21 E C 2.017 178.591 176.600 -0.044 0.000 0.984 21 E CA 1.489 57.865 56.400 -0.039 0.000 0.806 21 E CB -0.283 29.395 29.700 -0.035 0.000 0.750 21 E HN 0.576 nan 8.360 nan 0.000 0.458 22 T N 1.011 115.527 114.554 -0.063 0.000 2.777 22 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 22 T C 2.019 176.686 174.700 -0.054 0.000 1.040 22 T CA 1.161 63.223 62.100 -0.063 0.000 1.141 22 T CB -0.181 68.633 68.868 -0.091 0.000 0.868 22 T HN 0.233 nan 8.240 nan 0.000 0.444 23 A N 1.736 124.521 122.820 -0.059 0.000 1.877 23 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 23 A C 2.220 179.785 177.584 -0.031 0.000 1.186 23 A CA 2.041 54.048 52.037 -0.050 0.000 0.620 23 A CB -0.571 18.402 19.000 -0.045 0.000 0.822 23 A HN 0.494 nan 8.150 nan 0.000 0.443 24 K N -0.515 119.871 120.400 -0.023 0.000 2.032 24 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 24 K C 2.330 178.932 176.600 0.002 0.000 1.048 24 K CA 1.809 58.091 56.287 -0.008 0.000 0.927 24 K CB -0.239 32.251 32.500 -0.017 0.000 0.712 24 K HN 0.632 nan 8.250 nan 0.000 0.441 25 Q N 0.239 120.034 119.800 -0.008 0.000 2.061 25 Q HA -0.241 4.099 4.340 -0.000 0.000 0.204 25 Q C 2.175 178.180 176.000 0.009 0.000 0.984 25 Q CA 1.703 57.505 55.803 -0.001 0.000 0.846 25 Q CB -0.075 28.656 28.738 -0.012 0.000 0.902 25 Q HN 0.115 nan 8.270 nan 0.000 0.421 26 R N 0.254 120.754 120.500 -0.001 0.000 2.092 26 R HA -0.040 4.300 4.340 -0.000 0.000 0.231 26 R C 1.937 178.261 176.300 0.039 0.000 1.119 26 R CA 1.572 57.677 56.100 0.008 0.000 0.970 26 R CB -0.799 29.491 30.300 -0.016 0.000 0.864 26 R HN 0.377 nan 8.270 nan 0.000 0.440 27 A N 0.461 123.303 122.820 0.036 0.000 1.902 27 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 27 A C 1.982 179.670 177.584 0.173 0.000 1.181 27 A CA 1.746 53.837 52.037 0.090 0.000 0.623 27 A CB -0.485 18.540 19.000 0.042 0.000 0.818 27 A HN 0.519 nan 8.150 nan 0.000 0.443 28 E N -0.381 119.880 120.200 0.101 0.000 2.077 28 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 28 E C 2.277 178.915 176.600 0.065 0.000 0.989 28 E CA 1.377 57.826 56.400 0.081 0.000 0.800 28 E CB -0.212 29.516 29.700 0.045 0.000 0.746 28 E HN 0.729 nan 8.360 nan 0.000 0.452 29 Q N 0.238 120.071 119.800 0.056 0.000 2.135 29 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 29 Q C 1.912 177.946 176.000 0.057 0.000 0.981 29 Q CA 0.913 56.742 55.803 0.043 0.000 0.856 29 Q CB -0.029 28.729 28.738 0.033 0.000 0.902 29 Q HN 0.323 nan 8.270 nan 0.000 0.425 30 L N -0.816 120.473 121.223 0.109 0.000 2.591 30 L HA 0.135 4.475 4.340 -0.000 0.000 0.228 30 L C 0.947 177.856 176.870 0.066 0.000 1.133 30 L CA 0.402 55.330 54.840 0.145 0.000 0.880 30 L CB 0.007 42.223 42.059 0.260 0.000 1.033 30 L HN 0.441 nan 8.230 nan 0.000 0.450 31 G N -1.287 107.518 108.800 0.008 0.000 2.144 31 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 31 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 31 G C -0.136 174.606 174.900 -0.263 0.000 0.988 31 G CA -0.497 44.514 45.100 -0.148 0.000 0.659 31 G HN 0.258 nan 8.290 nan 0.000 0.522 32 Y N 0.581 120.891 120.300 0.016 0.000 2.488 32 Y HA 0.624 5.174 4.550 -0.000 0.000 0.325 32 Y C 0.944 176.857 175.900 0.021 0.000 1.204 32 Y CA -0.842 57.271 58.100 0.022 0.000 1.229 32 Y CB 0.879 39.359 38.460 0.033 0.000 1.274 32 Y HN 0.160 nan 8.280 nan 0.000 0.493 33 E N 0.810 121.125 120.200 0.192 0.000 2.313 33 E HA 0.668 5.018 4.350 -0.000 0.000 0.272 33 E C -1.046 175.656 176.600 0.171 0.000 1.038 33 E CA -0.660 55.819 56.400 0.132 0.000 0.863 33 E CB 1.255 31.002 29.700 0.078 0.000 1.060 33 E HN 0.635 nan 8.360 nan 0.000 0.402 34 A N 1.828 124.726 122.820 0.131 0.000 2.549 34 A HA 0.623 4.943 4.320 -0.000 0.000 0.297 34 A C -0.923 176.711 177.584 0.084 0.000 1.061 34 A CA -0.642 51.476 52.037 0.135 0.000 0.690 34 A CB 2.074 21.122 19.000 0.080 0.000 1.287 34 A HN 0.459 nan 8.150 nan 0.000 0.402 35 T N 1.845 116.446 114.554 0.079 0.000 2.886 35 T HA 0.550 4.900 4.350 -0.000 0.000 0.292 35 T C -0.525 174.016 174.700 -0.266 0.000 1.012 35 T CA -0.145 61.883 62.100 -0.119 0.000 0.982 35 T CB 0.987 69.779 68.868 -0.126 0.000 1.018 35 T HN 0.479 nan 8.240 nan 0.000 0.451 36 I N 3.076 123.430 120.570 -0.359 0.000 2.353 36 I HA 0.425 4.595 4.170 -0.000 0.000 0.293 36 I C -0.893 174.875 176.117 -0.582 0.000 0.992 36 I CA -0.536 60.588 61.300 -0.294 0.000 1.268 36 I CB 0.680 38.587 38.000 -0.155 0.000 1.387 36 I HN 0.516 nan 8.210 nan 0.000 0.478 37 F N 3.878 123.680 119.950 -0.246 0.000 2.467 37 F HA 0.289 4.816 4.527 0.000 0.000 0.336 37 F C 0.109 175.723 175.800 -0.310 0.000 1.123 37 F CA -0.828 56.890 58.000 -0.470 0.000 0.964 37 F CB 1.211 39.712 39.000 -0.831 0.000 1.136 37 F HN 0.341 nan 8.300 nan 0.000 0.447 38 D N 1.466 121.851 120.400 -0.024 0.000 2.317 38 D HA 0.221 4.861 4.640 -0.000 0.000 0.234 38 D C 0.424 176.905 176.300 0.302 0.000 1.112 38 D CA -0.063 54.006 54.000 0.115 0.000 0.840 38 D CB 1.571 42.419 40.800 0.080 0.000 1.078 38 D HN 0.394 nan 8.370 nan 0.000 0.486 39 S N 2.546 118.404 115.700 0.265 0.000 2.522 39 S HA -0.076 4.394 4.470 -0.000 0.000 0.227 39 S C 0.531 175.206 174.600 0.125 0.000 0.986 39 S CA 0.059 58.417 58.200 0.264 0.000 0.929 39 S CB -0.204 63.138 63.200 0.236 0.000 0.769 39 S HN 0.686 nan 8.310 nan 0.000 0.529 40 Q N 1.102 120.949 119.800 0.079 0.000 2.453 40 Q HA -0.205 4.135 4.340 -0.000 0.000 0.294 40 Q C -0.619 175.382 176.000 0.001 0.000 1.295 40 Q CA 0.273 56.094 55.803 0.030 0.000 0.853 40 Q CB -1.777 26.988 28.738 0.046 0.000 1.193 40 Q HN 0.453 nan 8.270 nan 0.000 0.461 41 N N -0.073 118.612 118.700 -0.025 0.000 2.693 41 N HA -0.173 4.567 4.740 -0.000 0.000 0.249 41 N C -0.900 174.603 175.510 -0.010 0.000 1.119 41 N CA 1.728 54.755 53.050 -0.039 0.000 0.717 41 N CB -0.460 37.994 38.487 -0.056 0.000 1.071 41 N HN 0.571 nan 8.380 nan 0.000 0.555 42 D N -0.626 119.780 120.400 0.010 0.000 2.505 42 D HA 0.316 4.956 4.640 -0.000 0.000 0.250 42 D C 0.832 177.143 176.300 0.018 0.000 1.164 42 D CA -0.298 53.707 54.000 0.008 0.000 0.870 42 D CB 0.919 41.720 40.800 0.003 0.000 1.160 42 D HN -0.066 nan 8.370 nan 0.000 0.549 43 T N 1.909 116.469 114.554 0.010 0.000 2.881 43 T HA -0.060 4.290 4.350 -0.000 0.000 0.270 43 T C 1.754 176.448 174.700 -0.009 0.000 1.068 43 T CA 1.325 63.432 62.100 0.011 0.000 1.131 43 T CB 0.182 69.049 68.868 -0.001 0.000 0.871 43 T HN 0.524 nan 8.240 nan 0.000 0.479 44 A N 1.882 124.690 122.820 -0.020 0.000 1.898 44 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 44 A C 2.269 179.818 177.584 -0.059 0.000 1.181 44 A CA 1.267 53.282 52.037 -0.036 0.000 0.620 44 A CB -0.337 18.643 19.000 -0.032 0.000 0.819 44 A HN 0.426 nan 8.150 nan 0.000 0.442 45 K N -0.441 119.921 120.400 -0.062 0.000 2.057 45 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 45 K C 2.115 178.608 176.600 -0.177 0.000 1.049 45 K CA 1.462 57.661 56.287 -0.147 0.000 0.931 45 K CB -0.151 32.297 32.500 -0.088 0.000 0.714 45 K HN 0.707 nan 8.250 nan 0.000 0.440 46 E N 0.820 121.034 120.200 0.024 0.000 2.058 46 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 46 E C 1.811 178.483 176.600 0.120 0.000 0.997 46 E CA 1.491 57.998 56.400 0.177 0.000 0.801 46 E CB 0.106 29.923 29.700 0.194 0.000 0.746 46 E HN 0.119 nan 8.360 nan 0.000 0.450 47 S N 0.362 116.057 115.700 -0.009 0.000 2.368 47 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 47 S C 2.016 176.617 174.600 0.002 0.000 1.030 47 S CA 0.982 59.157 58.200 -0.042 0.000 0.999 47 S CB -0.236 62.922 63.200 -0.070 0.000 0.844 47 S HN 0.494 nan 8.310 nan 0.000 0.459 48 A N 1.747 124.532 122.820 -0.057 0.000 1.902 48 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 48 A C 1.867 179.418 177.584 -0.055 0.000 1.181 48 A CA 1.415 53.405 52.037 -0.079 0.000 0.623 48 A CB -0.834 18.082 19.000 -0.140 0.000 0.818 48 A HN 0.492 nan 8.150 nan 0.000 0.443 49 H N -1.407 117.660 119.070 -0.005 0.000 2.321 49 H HA -0.105 4.451 4.556 -0.000 0.000 0.300 49 H C 1.964 177.135 175.328 -0.261 0.000 1.087 49 H CA 1.545 57.496 56.048 -0.161 0.000 1.319 49 H CB -0.749 28.928 29.762 -0.141 0.000 1.379 49 H HN 0.601 nan 8.280 nan 0.000 0.501 50 F N 1.421 121.272 119.950 -0.166 0.000 2.095 50 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 50 F C 2.360 178.056 175.800 -0.173 0.000 1.104 50 F CA 1.357 59.218 58.000 -0.231 0.000 1.232 50 F CB 0.032 38.894 39.000 -0.230 0.000 0.987 50 F HN 0.106 nan 8.300 nan 0.000 0.475 51 D N -0.021 120.415 120.400 0.061 0.000 2.117 51 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 51 D C 2.286 178.576 176.300 -0.016 0.000 0.987 51 D CA 1.352 55.361 54.000 0.016 0.000 0.829 51 D CB -0.602 40.205 40.800 0.013 0.000 0.961 51 D HN 0.269 nan 8.370 nan 0.000 0.460 52 A N 0.705 123.503 122.820 -0.037 0.000 1.902 52 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 52 A C 2.377 179.928 177.584 -0.054 0.000 1.181 52 A CA 0.853 52.874 52.037 -0.026 0.000 0.623 52 A CB -0.694 18.305 19.000 -0.001 0.000 0.818 52 A HN 0.182 nan 8.150 nan 0.000 0.443 53 I N -0.417 120.021 120.570 -0.221 0.000 2.226 53 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 53 I C 2.282 178.388 176.117 -0.019 0.000 1.100 53 I CA 1.276 62.428 61.300 -0.247 0.000 1.374 53 I CB -0.261 37.320 38.000 -0.697 0.000 1.057 53 I HN 0.311 nan 8.210 nan 0.000 0.413 54 I N 0.593 121.126 120.570 -0.062 0.000 2.179 54 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 54 I C 2.751 178.884 176.117 0.028 0.000 1.088 54 I CA 1.355 62.652 61.300 -0.006 0.000 1.357 54 I CB -0.468 37.530 38.000 -0.003 0.000 1.051 54 I HN 0.168 nan 8.210 nan 0.000 0.409 55 A N 0.565 123.400 122.820 0.025 0.000 1.972 55 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 55 A C 2.365 179.976 177.584 0.045 0.000 1.169 55 A CA 1.792 53.848 52.037 0.032 0.000 0.635 55 A CB -0.660 18.358 19.000 0.030 0.000 0.810 55 A HN 0.445 nan 8.150 nan 0.000 0.446 56 A N -1.691 121.176 122.820 0.078 0.000 2.218 56 A HA 0.419 4.739 4.320 -0.000 0.000 0.209 56 A C 1.680 179.271 177.584 0.013 0.000 1.168 56 A CA 1.100 53.180 52.037 0.072 0.000 0.804 56 A CB -0.920 18.178 19.000 0.163 0.000 0.834 56 A HN 1.906 nan 8.150 nan 0.000 0.482 57 G N -1.335 107.496 108.800 0.052 0.000 2.272 57 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.280 57 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.280 57 G C -0.103 174.799 174.900 0.004 0.000 1.067 57 G CA 0.127 45.241 45.100 0.024 0.000 0.902 57 G HN 0.408 nan 8.290 nan 0.000 0.500 58 Y N 0.175 120.465 120.300 -0.016 0.000 2.550 58 Y HA 0.142 4.692 4.550 -0.000 0.000 0.343 58 Y C 1.798 177.699 175.900 0.001 0.000 1.245 58 Y CA 0.684 58.780 58.100 -0.008 0.000 1.462 58 Y CB 0.556 38.987 38.460 -0.049 0.000 1.340 58 Y HN 0.249 nan 8.280 nan 0.000 0.604 59 D N 0.980 121.481 120.400 0.169 0.000 2.271 59 D HA 0.187 4.827 4.640 -0.000 0.000 0.206 59 D C 0.078 176.444 176.300 0.110 0.000 0.967 59 D CA 0.864 54.943 54.000 0.132 0.000 0.867 59 D CB 0.406 41.296 40.800 0.150 0.000 0.960 59 D HN 0.471 nan 8.370 nan 0.000 0.509 60 A N 0.269 123.146 122.820 0.095 0.000 2.612 60 A HA 0.631 4.951 4.320 -0.000 0.000 0.293 60 A C -1.516 176.069 177.584 0.001 0.000 1.075 60 A CA -0.602 51.463 52.037 0.046 0.000 0.680 60 A CB 1.350 20.368 19.000 0.030 0.000 1.279 60 A HN 0.002 nan 8.150 nan 0.000 0.411 61 I N 1.959 122.517 120.570 -0.020 0.000 2.436 61 I HA 0.372 4.542 4.170 -0.000 0.000 0.289 61 I C -0.908 175.249 176.117 0.066 0.000 1.010 61 I CA -0.636 60.603 61.300 -0.102 0.000 1.098 61 I CB 1.743 39.553 38.000 -0.317 0.000 1.266 61 I HN 0.384 nan 8.210 nan 0.000 0.434 62 I N 6.476 127.081 120.570 0.057 0.000 2.312 62 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 62 I C -0.685 175.567 176.117 0.226 0.000 1.008 62 I CA -0.343 61.039 61.300 0.137 0.000 1.226 62 I CB 0.725 38.755 38.000 0.051 0.000 1.371 62 I HN 0.337 nan 8.210 nan 0.000 0.468 63 F N 7.317 127.321 119.950 0.089 0.000 2.493 63 F HA 0.399 4.926 4.527 -0.000 0.000 0.329 63 F C -0.086 175.797 175.800 0.138 0.000 1.126 63 F CA -1.316 56.763 58.000 0.131 0.000 0.937 63 F CB 1.432 40.554 39.000 0.203 0.000 1.146 63 F HN 0.495 nan 8.300 nan 0.000 0.442 64 N N 8.149 126.817 118.700 -0.054 0.000 2.706 64 N HA 0.315 5.055 4.740 -0.000 0.000 0.240 64 N C -2.971 172.251 175.510 -0.480 0.000 1.039 64 N CA -1.750 51.184 53.050 -0.193 0.000 0.888 64 N CB 1.389 39.930 38.487 0.090 0.000 1.128 64 N HN 0.180 nan 8.380 nan 0.000 0.512 65 P HA 0.032 nan 4.420 nan 0.000 0.269 65 P C 0.989 178.156 177.300 -0.221 0.000 1.209 65 P CA 0.008 62.640 63.100 -0.780 0.000 0.776 65 P CB 0.755 32.082 31.700 -0.623 0.000 0.876 66 T N -1.486 113.029 114.554 -0.065 0.000 2.985 66 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 66 T C 0.227 174.911 174.700 -0.026 0.000 1.076 66 T CA 0.858 62.941 62.100 -0.028 0.000 1.135 66 T CB -0.311 68.567 68.868 0.016 0.000 0.890 66 T HN 0.459 nan 8.240 nan 0.000 0.480 67 D N -1.126 119.259 120.400 -0.024 0.000 2.927 67 D HA 0.631 5.271 4.640 -0.000 0.000 0.219 67 D C 0.627 176.915 176.300 -0.019 0.000 1.248 67 D CA -0.117 53.874 54.000 -0.015 0.000 0.861 67 D CB 1.344 42.141 40.800 -0.007 0.000 1.677 67 D HN -0.006 nan 8.370 nan 0.000 0.511 68 A N 2.696 125.506 122.820 -0.018 0.000 2.015 68 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 68 A C 1.372 178.950 177.584 -0.011 0.000 1.163 68 A CA 1.397 53.423 52.037 -0.019 0.000 0.646 68 A CB -0.117 18.872 19.000 -0.017 0.000 0.806 68 A HN 0.656 nan 8.150 nan 0.000 0.448 69 D N -0.893 119.501 120.400 -0.010 0.000 2.369 69 D HA 0.026 4.666 4.640 -0.000 0.000 0.231 69 D C 2.147 178.439 176.300 -0.013 0.000 0.967 69 D CA 1.200 55.193 54.000 -0.011 0.000 0.905 69 D CB -0.795 39.998 40.800 -0.011 0.000 1.044 69 D HN 0.367 nan 8.370 nan 0.000 0.487 70 G N 0.575 109.368 108.800 -0.012 0.000 2.432 70 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 70 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 70 G C 1.656 176.542 174.900 -0.022 0.000 1.135 70 G CA 0.804 45.894 45.100 -0.017 0.000 0.767 70 G HN 0.190 nan 8.290 nan 0.000 0.550 71 S N 0.114 115.815 115.700 0.002 0.000 2.527 71 S HA 0.142 4.612 4.470 -0.000 0.000 0.222 71 S C 2.113 176.706 174.600 -0.012 0.000 0.985 71 S CA -0.146 58.072 58.200 0.030 0.000 0.921 71 S CB -0.013 63.287 63.200 0.167 0.000 0.772 71 S HN 0.393 nan 8.310 nan 0.000 0.529 72 I N 1.996 122.558 120.570 -0.014 0.000 2.151 72 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 72 I C 2.714 178.788 176.117 -0.071 0.000 1.080 72 I CA 1.342 62.628 61.300 -0.023 0.000 1.339 72 I CB -0.464 37.526 38.000 -0.016 0.000 1.039 72 I HN 0.303 nan 8.210 nan 0.000 0.409 73 A N 0.829 123.596 122.820 -0.089 0.000 1.933 73 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 73 A C 2.054 179.534 177.584 -0.175 0.000 1.175 73 A CA 1.776 53.752 52.037 -0.103 0.000 0.628 73 A CB -0.619 18.331 19.000 -0.083 0.000 0.814 73 A HN 0.430 nan 8.150 nan 0.000 0.444 74 N N 0.324 118.837 118.700 -0.311 0.000 2.084 74 N HA -0.127 4.613 4.740 -0.000 0.000 0.190 74 N C 1.717 176.880 175.510 -0.578 0.000 1.030 74 N CA 1.721 54.396 53.050 -0.626 0.000 0.849 74 N CB -0.647 37.128 38.487 -1.186 0.000 1.012 74 N HN 0.280 nan 8.380 nan 0.000 0.423 75 V N 1.613 121.282 119.914 -0.408 0.000 2.407 75 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 75 V C 2.435 178.502 176.094 -0.045 0.000 1.055 75 V CA 1.365 63.590 62.300 -0.124 0.000 1.049 75 V CB -0.476 31.349 31.823 0.003 0.000 0.662 75 V HN 0.335 nan 8.190 nan 0.000 0.455 76 K N 0.121 120.483 120.400 -0.063 0.000 2.097 76 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 76 K C 2.420 179.009 176.600 -0.019 0.000 1.049 76 K CA 1.395 57.663 56.287 -0.033 0.000 0.933 76 K CB -0.096 32.383 32.500 -0.035 0.000 0.717 76 K HN 0.361 nan 8.250 nan 0.000 0.442 77 R N -0.175 120.307 120.500 -0.029 0.000 2.092 77 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 77 R C 2.369 178.690 176.300 0.035 0.000 1.119 77 R CA 1.134 57.235 56.100 0.001 0.000 0.970 77 R CB -0.294 30.003 30.300 -0.005 0.000 0.864 77 R HN 0.234 nan 8.270 nan 0.000 0.440 78 A N 1.721 124.587 122.820 0.076 0.000 1.902 78 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 78 A C 2.082 179.679 177.584 0.020 0.000 1.181 78 A CA 1.692 53.769 52.037 0.066 0.000 0.623 78 A CB -0.306 18.763 19.000 0.114 0.000 0.818 78 A HN 0.115 nan 8.150 nan 0.000 0.443 79 K N 0.596 121.003 120.400 0.012 0.000 2.032 79 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 79 K C 1.679 178.287 176.600 0.014 0.000 1.048 79 K CA 2.242 58.530 56.287 0.002 0.000 0.927 79 K CB -0.506 31.992 32.500 -0.004 0.000 0.712 79 K HN 0.593 nan 8.250 nan 0.000 0.441 80 E N -0.566 119.642 120.200 0.013 0.000 2.204 80 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 80 E C 1.577 178.189 176.600 0.020 0.000 0.990 80 E CA 1.028 57.437 56.400 0.015 0.000 0.821 80 E CB -0.136 29.570 29.700 0.009 0.000 0.750 80 E HN 0.483 nan 8.360 nan 0.000 0.477 81 A N 0.168 123.000 122.820 0.021 0.000 2.238 81 A HA 0.257 4.577 4.320 -0.000 0.000 0.208 81 A C 1.665 179.268 177.584 0.031 0.000 1.177 81 A CA 0.705 52.756 52.037 0.024 0.000 0.804 81 A CB -0.268 18.744 19.000 0.021 0.000 0.823 81 A HN 0.308 nan 8.150 nan 0.000 0.482 82 G N -0.755 108.065 108.800 0.034 0.000 2.147 82 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 82 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 82 G C -0.021 174.912 174.900 0.054 0.000 1.005 82 G CA 0.333 45.465 45.100 0.053 0.000 0.713 82 G HN 0.497 nan 8.290 nan 0.000 0.515 83 I N 2.283 122.864 120.570 0.018 0.000 2.330 83 I HA 0.298 4.468 4.170 -0.000 0.000 0.289 83 I C -1.784 174.289 176.117 -0.074 0.000 1.001 83 I CA -2.430 58.867 61.300 -0.005 0.000 1.193 83 I CB 1.786 39.775 38.000 -0.018 0.000 1.345 83 I HN -0.089 nan 8.210 nan 0.000 0.461 84 P HA 0.143 nan 4.420 nan 0.000 0.275 84 P C -0.724 176.410 177.300 -0.277 0.000 1.227 84 P CA -0.115 62.761 63.100 -0.373 0.000 0.781 84 P CB 1.474 32.691 31.700 -0.806 0.000 0.906 85 V N 4.121 123.801 119.914 -0.389 0.000 2.495 85 V HA 0.394 4.514 4.120 -0.000 0.000 0.298 85 V C -0.303 175.523 176.094 -0.447 0.000 1.031 85 V CA -0.359 61.817 62.300 -0.207 0.000 0.871 85 V CB 1.011 32.816 31.823 -0.031 0.000 0.988 85 V HN 0.344 nan 8.190 nan 0.000 0.432 86 F N 2.762 122.714 119.950 0.004 0.000 2.403 86 F HA 0.483 5.010 4.527 -0.000 0.000 0.355 86 F C 0.464 176.320 175.800 0.093 0.000 1.119 86 F CA -0.455 57.556 58.000 0.019 0.000 1.007 86 F CB 1.193 40.170 39.000 -0.038 0.000 1.194 86 F HN 0.372 nan 8.300 nan 0.000 0.443 87 C N 2.883 122.311 119.300 0.214 0.000 2.534 87 C HA 0.704 5.164 4.460 -0.000 0.000 0.385 87 C C 0.172 175.238 174.990 0.127 0.000 1.264 87 C CA -0.838 58.281 59.018 0.168 0.000 2.342 87 C CB 1.180 28.980 27.740 0.101 0.000 2.564 87 C HN 0.655 nan 8.230 nan 0.000 0.603 88 V N 2.699 122.662 119.914 0.081 0.000 2.686 88 V HA 0.482 4.602 4.120 -0.000 0.000 0.306 88 V C 0.129 176.274 176.094 0.086 0.000 1.065 88 V CA 0.707 63.049 62.300 0.070 0.000 0.894 88 V CB 1.625 33.467 31.823 0.032 0.000 1.004 88 V HN 1.136 nan 8.190 nan 0.000 0.424 89 D N 4.091 124.574 120.400 0.139 0.000 3.164 89 D HA -0.207 4.433 4.640 -0.000 0.000 0.194 89 D C 0.395 176.816 176.300 0.203 0.000 1.437 89 D CA 2.277 56.406 54.000 0.214 0.000 2.125 89 D CB -0.542 40.398 40.800 0.233 0.000 1.321 89 D HN 0.717 nan 8.370 nan 0.000 0.465 90 R N -0.206 120.367 120.500 0.122 0.000 2.832 90 R HA 0.754 5.094 4.340 -0.000 0.000 0.271 90 R C 0.406 176.693 176.300 -0.022 0.000 0.996 90 R CA -0.443 55.686 56.100 0.049 0.000 0.977 90 R CB 2.093 32.412 30.300 0.032 0.000 1.168 90 R HN 0.163 nan 8.270 nan 0.000 0.482 91 G N 0.673 109.446 108.800 -0.045 0.000 3.013 91 G HA2 0.674 4.634 3.960 -0.000 0.000 0.278 91 G HA3 0.674 4.634 3.960 -0.000 0.000 0.278 91 G C -0.788 174.082 174.900 -0.051 0.000 1.353 91 G CA -0.857 44.214 45.100 -0.048 0.000 1.043 91 G HN 0.590 nan 8.290 nan 0.000 0.523 92 I N -2.680 117.880 120.570 -0.017 0.000 2.646 92 I HA 0.494 4.664 4.170 -0.000 0.000 0.299 92 I C -0.804 175.310 176.117 -0.006 0.000 1.036 92 I CA -1.303 59.995 61.300 -0.002 0.000 1.074 92 I CB 2.464 40.486 38.000 0.038 0.000 1.258 92 I HN 0.117 nan 8.210 nan 0.000 0.430 93 N N 4.387 123.082 118.700 -0.008 0.000 3.091 93 N HA 0.510 5.250 4.740 -0.000 0.000 0.301 93 N C -0.585 174.922 175.510 -0.004 0.000 1.325 93 N CA 0.006 53.050 53.050 -0.010 0.000 1.143 93 N CB 0.483 38.962 38.487 -0.013 0.000 1.450 93 N HN 0.776 nan 8.380 nan 0.000 0.542 94 A N 0.228 123.050 122.820 0.003 0.000 2.594 94 A HA 0.698 5.018 4.320 -0.000 0.000 0.295 94 A C -0.590 177.002 177.584 0.014 0.000 1.071 94 A CA -0.838 51.203 52.037 0.006 0.000 0.685 94 A CB 2.138 21.140 19.000 0.005 0.000 1.285 94 A HN 0.061 nan 8.150 nan 0.000 0.405 95 R N -0.114 120.395 120.500 0.015 0.000 2.758 95 R HA 0.738 5.078 4.340 -0.000 0.000 0.265 95 R C 0.967 177.279 176.300 0.020 0.000 1.016 95 R CA 0.019 56.133 56.100 0.023 0.000 1.040 95 R CB 1.089 31.405 30.300 0.026 0.000 1.152 95 R HN 2.157 nan 8.270 nan 0.000 0.503 96 G N 0.164 108.979 108.800 0.025 0.000 2.162 96 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 96 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 96 G C 0.435 175.342 174.900 0.012 0.000 0.976 96 G CA 0.649 45.762 45.100 0.023 0.000 0.655 96 G HN 0.453 nan 8.290 nan 0.000 0.533 97 L N -0.548 120.677 121.223 0.004 0.000 2.488 97 L HA 0.593 4.933 4.340 -0.000 0.000 0.186 97 L C 1.950 178.798 176.870 -0.035 0.000 1.124 97 L CA 0.551 55.387 54.840 -0.007 0.000 0.838 97 L CB -0.626 41.434 42.059 0.001 0.000 1.107 97 L HN 0.345 nan 8.230 nan 0.000 0.494 98 A N 0.087 122.889 122.820 -0.030 0.000 2.407 98 A HA 0.296 4.616 4.320 -0.000 0.000 0.248 98 A C 1.152 178.640 177.584 -0.160 0.000 1.082 98 A CA -0.306 51.675 52.037 -0.094 0.000 0.785 98 A CB 0.820 19.810 19.000 -0.016 0.000 1.020 98 A HN 0.067 nan 8.150 nan 0.000 0.489 99 V N 1.293 120.969 119.914 -0.396 0.000 2.343 99 V HA 0.102 4.222 4.120 -0.000 0.000 0.247 99 V C 1.289 177.284 176.094 -0.165 0.000 1.051 99 V CA 2.289 64.347 62.300 -0.403 0.000 1.036 99 V CB -1.121 30.120 31.823 -0.971 0.000 0.654 99 V HN 1.192 nan 8.190 nan 0.000 0.451 100 A N -0.965 121.759 122.820 -0.159 0.000 2.594 100 A HA 0.711 5.031 4.320 -0.000 0.000 0.295 100 A C -1.206 176.465 177.584 0.145 0.000 1.071 100 A CA -0.623 51.506 52.037 0.154 0.000 0.685 100 A CB 1.431 20.707 19.000 0.461 0.000 1.285 100 A HN 0.264 nan 8.150 nan 0.000 0.405 101 Q N 1.374 121.287 119.800 0.189 0.000 2.394 101 Q HA 0.503 4.843 4.340 -0.000 0.000 0.261 101 Q C -1.305 174.845 176.000 0.251 0.000 1.023 101 Q CA -0.097 55.813 55.803 0.179 0.000 0.720 101 Q CB 1.876 30.695 28.738 0.136 0.000 1.241 101 Q HN 0.655 nan 8.270 nan 0.000 0.483 102 I N 3.611 124.291 120.570 0.184 0.000 2.353 102 I HA 0.409 4.579 4.170 -0.000 0.000 0.293 102 I C -0.647 175.598 176.117 0.214 0.000 0.992 102 I CA -0.836 60.530 61.300 0.111 0.000 1.268 102 I CB 0.466 38.425 38.000 -0.069 0.000 1.387 102 I HN 0.500 nan 8.210 nan 0.000 0.478 103 Y N 2.912 123.240 120.300 0.047 0.000 2.609 103 Y HA 0.557 5.107 4.550 -0.000 0.000 0.336 103 Y C -0.660 175.313 175.900 0.121 0.000 1.129 103 Y CA -1.438 56.716 58.100 0.089 0.000 1.040 103 Y CB 0.965 39.484 38.460 0.099 0.000 1.310 103 Y HN 0.375 nan 8.280 nan 0.000 0.460 104 S N 1.231 117.049 115.700 0.197 0.000 2.528 104 S HA 0.103 4.573 4.470 -0.000 0.000 0.277 104 S C -0.370 174.348 174.600 0.197 0.000 1.297 104 S CA -0.422 57.877 58.200 0.165 0.000 1.052 104 S CB 0.009 63.384 63.200 0.291 0.000 0.917 104 S HN 0.708 nan 8.310 nan 0.000 0.492 105 D N 3.886 124.371 120.400 0.142 0.000 2.545 105 D HA 0.123 4.763 4.640 -0.000 0.000 0.227 105 D C 1.005 177.561 176.300 0.427 0.000 1.150 105 D CA 0.056 54.206 54.000 0.250 0.000 1.046 105 D CB -0.353 40.574 40.800 0.211 0.000 1.098 105 D HN 0.494 nan 8.370 nan 0.000 0.502 106 N N 1.457 120.412 118.700 0.426 0.000 2.166 106 N HA -0.225 4.515 4.740 -0.000 0.000 0.186 106 N C 1.447 177.193 175.510 0.393 0.000 1.019 106 N CA 0.717 53.981 53.050 0.356 0.000 0.856 106 N CB -0.201 38.379 38.487 0.156 0.000 0.993 106 N HN 0.523 nan 8.380 nan 0.000 0.426 107 Y N 0.633 121.122 120.300 0.316 0.000 2.145 107 Y HA -0.255 4.295 4.550 -0.000 0.000 0.286 107 Y C 2.479 178.567 175.900 0.312 0.000 1.145 107 Y CA 1.523 59.797 58.100 0.291 0.000 1.148 107 Y CB -0.668 37.951 38.460 0.266 0.000 0.981 107 Y HN 0.088 nan 8.280 nan 0.000 0.507 108 Y N 0.027 120.550 120.300 0.372 0.000 2.224 108 Y HA -0.152 4.398 4.550 -0.000 0.000 0.289 108 Y C 2.453 178.452 175.900 0.164 0.000 1.146 108 Y CA 1.356 59.599 58.100 0.238 0.000 1.182 108 Y CB -0.662 37.927 38.460 0.214 0.000 0.983 108 Y HN 0.171 nan 8.280 nan 0.000 0.524 109 G N -0.481 108.435 108.800 0.192 0.000 2.422 109 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 109 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 109 G C 1.805 176.794 174.900 0.148 0.000 1.146 109 G CA 0.763 45.926 45.100 0.106 0.000 0.769 109 G HN 0.579 nan 8.290 nan 0.000 0.547 110 G N 0.427 109.381 108.800 0.256 0.000 2.418 110 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.217 110 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.217 110 G C 1.784 176.558 174.900 -0.211 0.000 1.158 110 G CA 1.195 46.330 45.100 0.059 0.000 0.771 110 G HN 0.321 nan 8.290 nan 0.000 0.545 111 V N 1.085 120.845 119.914 -0.257 0.000 2.287 111 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 111 V C 2.942 178.860 176.094 -0.293 0.000 1.053 111 V CA 1.635 63.775 62.300 -0.266 0.000 1.027 111 V CB -0.510 31.245 31.823 -0.113 0.000 0.646 111 V HN 0.357 nan 8.190 nan 0.000 0.447 112 L N 0.040 121.041 121.223 -0.370 0.000 2.042 112 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 112 L C 2.724 179.474 176.870 -0.201 0.000 1.076 112 L CA 1.689 56.338 54.840 -0.318 0.000 0.749 112 L CB -0.847 40.968 42.059 -0.406 0.000 0.893 112 L HN 0.378 nan 8.230 nan 0.000 0.432 113 A N 0.270 122.968 122.820 -0.204 0.000 1.898 113 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 113 A C 2.417 179.828 177.584 -0.289 0.000 1.181 113 A CA 1.624 53.573 52.037 -0.147 0.000 0.620 113 A CB -1.198 17.689 19.000 -0.187 0.000 0.819 113 A HN 0.435 nan 8.150 nan 0.000 0.442 114 G N -0.437 108.035 108.800 -0.546 0.000 2.418 114 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 114 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 114 G C 1.410 175.950 174.900 -0.600 0.000 1.158 114 G CA 0.994 45.506 45.100 -0.980 0.000 0.771 114 G HN 0.649 nan 8.290 nan 0.000 0.545 115 E N -0.768 119.221 120.200 -0.352 0.000 2.058 115 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 115 E C 2.126 178.639 176.600 -0.146 0.000 0.997 115 E CA 1.110 57.377 56.400 -0.220 0.000 0.801 115 E CB -0.248 29.388 29.700 -0.107 0.000 0.746 115 E HN 0.536 nan 8.360 nan 0.000 0.450 116 Y N 0.097 120.295 120.300 -0.170 0.000 2.263 116 Y HA -0.166 4.384 4.550 -0.000 0.000 0.292 116 Y C 1.901 177.784 175.900 -0.028 0.000 1.130 116 Y CA 0.954 59.027 58.100 -0.044 0.000 1.179 116 Y CB -0.272 38.209 38.460 0.035 0.000 0.998 116 Y HN 0.018 nan 8.280 nan 0.000 0.532 117 F N -0.487 119.200 119.950 -0.439 0.000 2.091 117 F HA -0.301 4.226 4.527 -0.000 0.000 0.299 117 F C 2.130 177.525 175.800 -0.676 0.000 1.103 117 F CA 2.179 59.677 58.000 -0.836 0.000 1.228 117 F CB -0.542 37.848 39.000 -1.017 0.000 0.984 117 F HN -0.125 nan 8.300 nan 0.000 0.477 118 V N 0.566 120.133 119.914 -0.578 0.000 2.307 118 V HA -0.292 3.828 4.120 -0.000 0.000 0.245 118 V C 2.404 178.284 176.094 -0.358 0.000 1.045 118 V CA 2.228 64.131 62.300 -0.661 0.000 1.024 118 V CB -0.738 30.513 31.823 -0.953 0.000 0.651 118 V HN 0.317 nan 8.190 nan 0.000 0.449 119 K N -0.397 119.807 120.400 -0.327 0.000 2.032 119 K HA -0.243 4.077 4.320 -0.000 0.000 0.209 119 K C 2.187 178.622 176.600 -0.274 0.000 1.048 119 K CA 2.130 58.272 56.287 -0.241 0.000 0.927 119 K CB -0.330 32.070 32.500 -0.166 0.000 0.712 119 K HN 0.370 nan 8.250 nan 0.000 0.441 120 F N 1.450 121.049 119.950 -0.585 0.000 2.113 120 F HA -0.107 4.420 4.527 0.000 0.000 0.297 120 F C 1.764 177.340 175.800 -0.374 0.000 1.103 120 F CA 1.337 59.005 58.000 -0.553 0.000 1.248 120 F CB -0.055 38.532 39.000 -0.688 0.000 0.999 120 F HN -0.027 nan 8.300 nan 0.000 0.475 121 L N -0.143 121.044 121.223 -0.061 0.000 2.217 121 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 121 L C 2.256 179.117 176.870 -0.016 0.000 1.107 121 L CA 0.688 55.536 54.840 0.014 0.000 0.783 121 L CB -0.554 41.567 42.059 0.104 0.000 0.919 121 L HN -0.041 nan 8.230 nan 0.000 0.442 122 K N -0.109 120.272 120.400 -0.031 0.000 2.288 122 K HA -0.119 4.201 4.320 -0.000 0.000 0.201 122 K C 1.922 178.441 176.600 -0.136 0.000 1.048 122 K CA 0.677 56.937 56.287 -0.046 0.000 0.956 122 K CB -0.039 32.450 32.500 -0.018 0.000 0.746 122 K HN 0.225 nan 8.250 nan 0.000 0.461 123 E N 1.334 121.389 120.200 -0.242 0.000 2.107 123 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 123 E C 1.436 177.809 176.600 -0.378 0.000 0.982 123 E CA 1.008 57.229 56.400 -0.299 0.000 0.809 123 E CB 0.357 29.832 29.700 -0.374 0.000 0.756 123 E HN 0.027 nan 8.360 nan 0.000 0.459 124 K N -0.234 119.841 120.400 -0.543 0.000 2.116 124 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 124 K C 0.377 176.530 176.600 -0.744 0.000 1.052 124 K CA 0.730 56.567 56.287 -0.751 0.000 0.952 124 K CB 0.014 31.878 32.500 -1.059 0.000 0.729 124 K HN 0.166 nan 8.250 nan 0.000 0.446 125 Y N 0.522 120.761 120.300 -0.102 0.000 2.470 125 Y HA 0.217 4.767 4.550 -0.000 0.000 0.352 125 Y C -1.820 174.025 175.900 -0.091 0.000 0.967 125 Y CA -2.538 55.517 58.100 -0.075 0.000 1.121 125 Y CB 0.889 39.310 38.460 -0.065 0.000 1.149 125 Y HN -0.010 nan 8.280 nan 0.000 0.641 126 P HA -0.108 nan 4.420 nan 0.000 0.218 126 P C 0.393 177.695 177.300 0.004 0.000 1.149 126 P CA 1.611 64.704 63.100 -0.011 0.000 0.817 126 P CB 0.692 32.373 31.700 -0.033 0.000 0.785 127 D N -0.503 119.908 120.400 0.019 0.000 2.388 127 D HA 0.130 4.770 4.640 -0.000 0.000 0.208 127 D C 0.941 177.241 176.300 0.001 0.000 1.035 127 D CA 0.074 54.080 54.000 0.010 0.000 0.875 127 D CB -0.316 40.492 40.800 0.013 0.000 0.984 127 D HN 0.058 nan 8.370 nan 0.000 0.508 128 A N 1.501 124.325 122.820 0.006 0.000 2.567 128 A HA -0.079 4.241 4.320 -0.000 0.000 0.240 128 A C 1.489 179.034 177.584 -0.064 0.000 1.053 128 A CA 0.246 52.261 52.037 -0.037 0.000 0.755 128 A CB 0.304 19.257 19.000 -0.080 0.000 0.978 128 A HN 0.045 nan 8.150 nan 0.000 0.507 129 K N 1.492 121.861 120.400 -0.052 0.000 2.097 129 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 129 K C 0.223 176.784 176.600 -0.064 0.000 1.050 129 K CA 1.615 57.876 56.287 -0.045 0.000 0.938 129 K CB 0.051 32.536 32.500 -0.025 0.000 0.718 129 K HN 0.834 nan 8.250 nan 0.000 0.442 130 E N 0.110 120.260 120.200 -0.082 0.000 2.293 130 E HA 0.313 4.663 4.350 -0.000 0.000 0.270 130 E C -1.116 175.398 176.600 -0.142 0.000 0.879 130 E CA -0.572 55.776 56.400 -0.087 0.000 0.756 130 E CB 2.326 32.006 29.700 -0.034 0.000 1.208 130 E HN 0.081 nan 8.360 nan 0.000 0.428 131 I N 3.623 124.092 120.570 -0.168 0.000 2.555 131 I HA 0.251 4.421 4.170 -0.000 0.000 0.275 131 I C -2.483 173.708 176.117 0.123 0.000 1.082 131 I CA -2.134 59.077 61.300 -0.148 0.000 1.167 131 I CB 1.084 38.845 38.000 -0.398 0.000 1.312 131 I HN 0.099 nan 8.210 nan 0.000 0.493 132 P HA 0.199 nan 4.420 nan 0.000 0.275 132 P C -1.316 176.191 177.300 0.345 0.000 1.228 132 P CA 0.145 63.356 63.100 0.186 0.000 0.786 132 P CB 0.437 32.187 31.700 0.082 0.000 0.927 133 Y N -0.105 120.328 120.300 0.221 0.000 2.625 133 Y HA 0.834 5.384 4.550 -0.000 0.000 0.338 133 Y C -1.554 174.456 175.900 0.183 0.000 1.123 133 Y CA -1.871 56.399 58.100 0.284 0.000 1.046 133 Y CB 0.597 39.379 38.460 0.537 0.000 1.299 133 Y HN 0.504 nan 8.280 nan 0.000 0.464 134 A N 1.148 124.135 122.820 0.278 0.000 2.356 134 A HA 0.696 5.016 4.320 -0.000 0.000 0.323 134 A C -1.288 176.423 177.584 0.212 0.000 1.119 134 A CA -0.775 51.320 52.037 0.096 0.000 0.790 134 A CB 1.637 20.672 19.000 0.058 0.000 1.273 134 A HN 0.833 nan 8.150 nan 0.000 0.452 135 E N 1.592 121.832 120.200 0.068 0.000 2.199 135 E HA 0.552 4.902 4.350 -0.000 0.000 0.265 135 E C -1.655 174.855 176.600 -0.150 0.000 0.882 135 E CA -0.476 55.918 56.400 -0.010 0.000 0.759 135 E CB 1.084 30.845 29.700 0.102 0.000 1.148 135 E HN 0.615 nan 8.360 nan 0.000 0.412 136 L N 5.897 126.950 121.223 -0.283 0.000 2.257 136 L HA 0.369 4.709 4.340 -0.000 0.000 0.290 136 L C -0.165 176.433 176.870 -0.453 0.000 1.044 136 L CA -0.630 54.027 54.840 -0.305 0.000 0.810 136 L CB 0.620 42.523 42.059 -0.259 0.000 1.193 136 L HN 0.507 nan 8.230 nan 0.000 0.425 137 L N 2.330 123.301 121.223 -0.421 0.000 2.418 137 L HA 0.429 4.769 4.340 -0.000 0.000 0.265 137 L C 1.251 177.713 176.870 -0.680 0.000 1.143 137 L CA -0.198 54.300 54.840 -0.571 0.000 0.809 137 L CB 0.972 42.693 42.059 -0.563 0.000 1.124 137 L HN 0.649 nan 8.230 nan 0.000 0.456 138 G N 1.716 109.917 108.800 -0.998 0.000 2.525 138 G HA2 0.260 4.220 3.960 -0.000 0.000 0.276 138 G HA3 0.260 4.220 3.960 -0.000 0.000 0.276 138 G C 0.079 174.322 174.900 -1.096 0.000 1.388 138 G CA -0.796 43.262 45.100 -1.736 0.000 1.050 138 G HN 0.485 nan 8.290 nan 0.000 0.520 139 I N 0.765 120.705 120.570 -1.051 0.000 2.668 139 I HA -0.072 4.098 4.170 -0.000 0.000 0.285 139 I C 1.495 177.455 176.117 -0.261 0.000 1.168 139 I CA 0.047 61.113 61.300 -0.389 0.000 1.424 139 I CB 0.782 38.714 38.000 -0.115 0.000 1.377 139 I HN 0.329 nan 8.210 nan 0.000 0.560 140 L N 4.712 125.869 121.223 -0.109 0.000 2.201 140 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 140 L C 2.344 179.380 176.870 0.277 0.000 1.105 140 L CA 1.234 56.137 54.840 0.105 0.000 0.775 140 L CB -0.436 41.711 42.059 0.147 0.000 0.913 140 L HN 0.834 nan 8.230 nan 0.000 0.440 141 S N -0.785 114.996 115.700 0.135 0.000 2.558 141 S HA 0.221 4.691 4.470 -0.000 0.000 0.217 141 S C 0.908 175.599 174.600 0.153 0.000 0.975 141 S CA -0.037 58.245 58.200 0.136 0.000 0.912 141 S CB -0.123 63.121 63.200 0.073 0.000 0.776 141 S HN 0.209 nan 8.310 nan 0.000 0.526 142 A N 1.325 124.234 122.820 0.150 0.000 2.301 142 A HA 0.576 4.896 4.320 -0.000 0.000 0.298 142 A C 1.071 178.778 177.584 0.205 0.000 1.185 142 A CA -0.563 51.567 52.037 0.155 0.000 0.830 142 A CB 0.760 19.870 19.000 0.183 0.000 1.112 142 A HN 0.227 nan 8.150 nan 0.000 0.508 143 Q N 2.440 122.343 119.800 0.171 0.000 2.084 143 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 143 Q C -1.035 175.072 176.000 0.178 0.000 0.978 143 Q CA 2.716 58.629 55.803 0.184 0.000 0.844 143 Q CB -1.085 27.715 28.738 0.103 0.000 0.898 143 Q HN 0.625 nan 8.270 nan 0.000 0.426 144 P HA -0.121 nan 4.420 nan 0.000 0.218 144 P C 0.987 178.324 177.300 0.062 0.000 1.148 144 P CA 1.746 64.889 63.100 0.073 0.000 0.822 144 P CB -0.194 31.494 31.700 -0.020 0.000 0.784 145 T N -1.837 112.746 114.554 0.047 0.000 2.665 145 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 145 T C 1.348 175.817 174.700 -0.385 0.000 1.035 145 T CA 1.646 63.554 62.100 -0.322 0.000 1.151 145 T CB -0.929 67.534 68.868 -0.676 0.000 0.862 145 T HN 0.252 nan 8.240 nan 0.000 0.438 146 W N 0.924 122.252 121.300 0.046 0.000 2.576 146 W HA 0.107 4.767 4.660 0.000 0.000 0.275 146 W C 2.154 178.767 176.519 0.156 0.000 1.241 146 W CA -0.216 57.180 57.345 0.086 0.000 1.328 146 W CB -0.103 29.395 29.460 0.064 0.000 1.092 146 W HN 0.159 nan 8.180 nan 0.000 0.586 147 D N 0.195 120.799 120.400 0.341 0.000 2.117 147 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 147 D C 2.040 178.495 176.300 0.258 0.000 0.987 147 D CA 1.329 55.552 54.000 0.372 0.000 0.829 147 D CB -0.342 40.657 40.800 0.331 0.000 0.961 147 D HN 0.146 nan 8.370 nan 0.000 0.460 148 R N 0.252 120.835 120.500 0.139 0.000 2.073 148 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 148 R C 2.433 178.913 176.300 0.300 0.000 1.134 148 R CA 1.325 57.519 56.100 0.156 0.000 0.952 148 R CB -0.502 29.777 30.300 -0.035 0.000 0.850 148 R HN 0.036 nan 8.270 nan 0.000 0.433 149 S N 0.722 116.575 115.700 0.254 0.000 2.356 149 S HA -0.115 4.355 4.470 -0.000 0.000 0.223 149 S C 1.654 176.520 174.600 0.443 0.000 1.032 149 S CA 1.326 59.754 58.200 0.380 0.000 1.005 149 S CB -0.175 63.127 63.200 0.169 0.000 0.867 149 S HN 0.276 nan 8.310 nan 0.000 0.449 150 N N 1.197 120.129 118.700 0.386 0.000 2.166 150 N HA -0.020 4.720 4.740 -0.000 0.000 0.186 150 N C 1.860 177.416 175.510 0.077 0.000 1.019 150 N CA 1.265 54.530 53.050 0.358 0.000 0.856 150 N CB -1.228 37.543 38.487 0.473 0.000 0.993 150 N HN 0.531 nan 8.380 nan 0.000 0.426 151 G N 0.204 108.814 108.800 -0.317 0.000 2.421 151 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 151 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 151 G C 1.444 176.140 174.900 -0.340 0.000 1.171 151 G CA 0.377 45.003 45.100 -0.789 0.000 0.775 151 G HN 0.314 nan 8.290 nan 0.000 0.543 152 F N 1.074 120.785 119.950 -0.400 0.000 2.069 152 F HA -0.142 4.385 4.527 0.000 0.000 0.298 152 F C 2.721 178.204 175.800 -0.529 0.000 1.113 152 F CA 2.091 59.692 58.000 -0.666 0.000 1.214 152 F CB -0.195 38.147 39.000 -1.097 0.000 0.978 152 F HN 0.191 nan 8.300 nan 0.000 0.474 153 H N -0.414 118.640 119.070 -0.027 0.000 2.457 153 H HA -0.083 4.473 4.556 -0.000 0.000 0.294 153 H C 2.594 177.878 175.328 -0.074 0.000 1.064 153 H CA 1.394 57.429 56.048 -0.021 0.000 1.330 153 H CB -0.606 29.256 29.762 0.167 0.000 1.395 153 H HN 0.405 nan 8.280 nan 0.000 0.541 154 S N 0.295 116.019 115.700 0.039 0.000 2.419 154 S HA -0.095 4.375 4.470 -0.000 0.000 0.235 154 S C 2.207 176.793 174.600 -0.023 0.000 1.019 154 S CA 1.325 59.557 58.200 0.052 0.000 0.982 154 S CB -0.697 62.569 63.200 0.110 0.000 0.789 154 S HN 0.093 nan 8.310 nan 0.000 0.490 155 V N 0.910 120.726 119.914 -0.163 0.000 2.403 155 V HA 0.039 4.159 4.120 -0.000 0.000 0.239 155 V C 2.619 178.628 176.094 -0.142 0.000 1.041 155 V CA 1.145 63.348 62.300 -0.163 0.000 1.051 155 V CB -0.554 31.086 31.823 -0.305 0.000 0.704 155 V HN 0.434 nan 8.190 nan 0.000 0.472 156 V N 0.582 120.226 119.914 -0.449 0.000 2.515 156 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 156 V C 2.073 178.165 176.094 -0.004 0.000 1.058 156 V CA 1.876 63.909 62.300 -0.446 0.000 1.064 156 V CB -0.736 30.446 31.823 -1.068 0.000 0.675 156 V HN 0.542 nan 8.190 nan 0.000 0.461 157 D N -0.115 120.321 120.400 0.061 0.000 2.310 157 D HA -0.138 4.502 4.640 -0.000 0.000 0.212 157 D C 2.202 178.577 176.300 0.124 0.000 0.965 157 D CA 0.772 54.873 54.000 0.168 0.000 0.879 157 D CB -0.179 40.728 40.800 0.178 0.000 0.921 157 D HN 0.536 nan 8.370 nan 0.000 0.510 158 Q N -0.761 119.086 119.800 0.078 0.000 2.435 158 Q HA -0.050 4.290 4.340 -0.000 0.000 0.207 158 Q C -0.119 175.771 176.000 -0.183 0.000 0.956 158 Q CA 0.498 56.258 55.803 -0.073 0.000 0.917 158 Q CB 0.177 28.800 28.738 -0.191 0.000 0.997 158 Q HN 0.408 nan 8.270 nan 0.000 0.497 159 Y N 0.894 121.250 120.300 0.094 0.000 2.593 159 Y HA 0.185 4.735 4.550 0.000 0.000 0.331 159 Y C -1.583 174.467 175.900 0.252 0.000 0.986 159 Y CA -2.469 55.748 58.100 0.195 0.000 1.262 159 Y CB 1.025 39.677 38.460 0.321 0.000 1.098 159 Y HN 0.033 nan 8.280 nan 0.000 0.506 160 P HA -0.193 nan 4.420 nan 0.000 0.226 160 P C 0.976 178.384 177.300 0.180 0.000 1.153 160 P CA 1.244 64.457 63.100 0.189 0.000 0.777 160 P CB 0.429 32.190 31.700 0.102 0.000 0.794 161 E N 0.182 120.470 120.200 0.148 0.000 2.265 161 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 161 E C 0.148 176.715 176.600 -0.056 0.000 0.996 161 E CA 0.452 56.846 56.400 -0.009 0.000 0.832 161 E CB -0.925 28.696 29.700 -0.132 0.000 0.756 161 E HN 0.240 nan 8.360 nan 0.000 0.491 162 F N 1.904 121.977 119.950 0.204 0.000 2.438 162 F HA 0.291 4.818 4.527 -0.000 0.000 0.356 162 F C 0.788 176.811 175.800 0.372 0.000 1.099 162 F CA -0.131 58.057 58.000 0.313 0.000 1.185 162 F CB 0.947 40.131 39.000 0.307 0.000 1.115 162 F HN -0.339 nan 8.300 nan 0.000 0.526 163 K N 4.871 125.565 120.400 0.490 0.000 2.535 163 K HA 0.303 4.623 4.320 -0.000 0.000 0.253 163 K C -0.679 175.881 176.600 -0.067 0.000 0.953 163 K CA -0.666 55.752 56.287 0.218 0.000 0.863 163 K CB 2.017 34.582 32.500 0.109 0.000 1.111 163 K HN 0.657 nan 8.250 nan 0.000 0.431 164 M N 4.747 124.166 119.600 -0.302 0.000 2.266 164 M HA 0.004 4.484 4.480 -0.000 0.000 0.340 164 M C 0.711 176.808 176.300 -0.338 0.000 1.486 164 M CA -0.045 54.830 55.300 -0.709 0.000 1.209 164 M CB 0.455 32.792 32.600 -0.437 0.000 1.714 164 M HN 0.534 nan 8.290 nan 0.000 0.459 165 V N 2.132 121.830 119.914 -0.359 0.000 3.660 165 V HA 0.621 4.741 4.120 -0.000 0.000 0.276 165 V C 0.368 176.128 176.094 -0.557 0.000 1.317 165 V CA 0.539 62.613 62.300 -0.376 0.000 1.097 165 V CB -0.539 31.071 31.823 -0.355 0.000 0.863 165 V HN 0.798 nan 8.190 nan 0.000 0.438 166 A N 0.209 122.797 122.820 -0.387 0.000 2.547 166 A HA 0.772 5.092 4.320 -0.000 0.000 0.297 166 A C -1.032 176.469 177.584 -0.138 0.000 1.056 166 A CA -0.463 51.416 52.037 -0.263 0.000 0.688 166 A CB 1.930 20.794 19.000 -0.228 0.000 1.282 166 A HN 0.363 nan 8.150 nan 0.000 0.400 167 Q N 1.331 121.082 119.800 -0.083 0.000 2.263 167 Q HA 0.586 4.926 4.340 -0.000 0.000 0.262 167 Q C -1.571 174.398 176.000 -0.051 0.000 0.984 167 Q CA -0.240 55.532 55.803 -0.051 0.000 0.813 167 Q CB 1.751 30.483 28.738 -0.011 0.000 1.299 167 Q HN 0.863 nan 8.270 nan 0.000 0.428 168 Q N 1.691 121.442 119.800 -0.082 0.000 2.391 168 Q HA 0.374 4.714 4.340 -0.000 0.000 0.279 168 Q C -1.632 174.282 176.000 -0.142 0.000 1.028 168 Q CA -0.407 55.346 55.803 -0.084 0.000 0.836 168 Q CB 2.571 31.273 28.738 -0.060 0.000 1.414 168 Q HN 0.618 nan 8.270 nan 0.000 0.397 169 S N 0.929 116.541 115.700 -0.147 0.000 2.549 169 S HA 0.487 4.957 4.470 -0.000 0.000 0.279 169 S C 0.053 174.551 174.600 -0.170 0.000 1.321 169 S CA 0.624 58.699 58.200 -0.209 0.000 1.054 169 S CB 0.696 63.782 63.200 -0.192 0.000 0.899 169 S HN 0.615 nan 8.310 nan 0.000 0.497 170 A N 3.912 126.608 122.820 -0.207 0.000 2.594 170 A HA 0.410 4.730 4.320 -0.000 0.000 0.287 170 A C 0.384 177.882 177.584 -0.143 0.000 1.227 170 A CA -0.253 51.699 52.037 -0.142 0.000 0.952 170 A CB -0.102 18.830 19.000 -0.114 0.000 1.161 170 A HN 0.888 nan 8.150 nan 0.000 0.524 171 E N -1.629 118.442 120.200 -0.215 0.000 2.791 171 E HA -0.273 4.077 4.350 -0.000 0.000 0.271 171 E C -0.228 176.336 176.600 -0.059 0.000 1.044 171 E CA 0.912 57.212 56.400 -0.168 0.000 0.814 171 E CB -2.679 26.978 29.700 -0.072 0.000 1.400 171 E HN 0.837 nan 8.360 nan 0.000 0.423 172 F N -1.398 118.464 119.950 -0.147 0.000 3.069 172 F HA -0.260 4.267 4.527 -0.000 0.000 0.285 172 F C 0.612 176.343 175.800 -0.115 0.000 0.827 172 F CA 1.601 59.507 58.000 -0.156 0.000 1.108 172 F CB -1.475 37.426 39.000 -0.164 0.000 1.252 172 F HN 0.239 nan 8.300 nan 0.000 0.483 173 D N -1.003 119.433 120.400 0.060 0.000 2.362 173 D HA 0.433 5.073 4.640 -0.000 0.000 0.247 173 D C 1.040 177.350 176.300 0.016 0.000 1.050 173 D CA -0.603 53.416 54.000 0.031 0.000 0.839 173 D CB 1.123 41.934 40.800 0.019 0.000 1.283 173 D HN 0.075 nan 8.370 nan 0.000 0.477 174 R N 2.289 122.798 120.500 0.014 0.000 2.070 174 R HA -0.127 4.213 4.340 -0.000 0.000 0.233 174 R C 0.662 176.987 176.300 0.041 0.000 1.137 174 R CA 1.616 57.728 56.100 0.020 0.000 0.945 174 R CB 0.027 30.331 30.300 0.008 0.000 0.845 174 R HN 0.521 nan 8.270 nan 0.000 0.430 175 D N -0.516 119.901 120.400 0.027 0.000 2.144 175 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 175 D C 1.767 178.115 176.300 0.080 0.000 0.978 175 D CA 1.682 55.706 54.000 0.039 0.000 0.833 175 D CB -0.336 40.467 40.800 0.004 0.000 0.961 175 D HN 0.289 nan 8.370 nan 0.000 0.470 176 T N 0.613 115.193 114.554 0.044 0.000 2.788 176 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 176 T C 2.015 176.733 174.700 0.030 0.000 1.044 176 T CA 1.380 63.498 62.100 0.031 0.000 1.139 176 T CB -0.233 68.634 68.868 -0.002 0.000 0.867 176 T HN 0.185 nan 8.240 nan 0.000 0.454 177 A N 0.472 123.308 122.820 0.026 0.000 1.972 177 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 177 A C 2.053 179.660 177.584 0.037 0.000 1.169 177 A CA 1.369 53.410 52.037 0.006 0.000 0.635 177 A CB -0.957 18.040 19.000 -0.006 0.000 0.810 177 A HN 0.613 nan 8.150 nan 0.000 0.446 178 Y N 0.638 120.923 120.300 -0.024 0.000 2.145 178 Y HA -0.240 4.310 4.550 0.000 0.000 0.286 178 Y C 2.360 178.252 175.900 -0.013 0.000 1.145 178 Y CA 2.520 60.610 58.100 -0.016 0.000 1.148 178 Y CB -0.206 38.246 38.460 -0.013 0.000 0.981 178 Y HN 0.249 nan 8.280 nan 0.000 0.507 179 K N -0.081 120.382 120.400 0.106 0.000 2.026 179 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 179 K C 1.897 178.457 176.600 -0.067 0.000 1.048 179 K CA 1.863 58.160 56.287 0.017 0.000 0.929 179 K CB -0.734 31.813 32.500 0.078 0.000 0.713 179 K HN 0.283 nan 8.250 nan 0.000 0.439 180 V N 0.451 120.337 119.914 -0.047 0.000 2.358 180 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 180 V C 2.045 178.094 176.094 -0.074 0.000 1.047 180 V CA 2.318 64.585 62.300 -0.054 0.000 1.035 180 V CB -0.666 31.126 31.823 -0.051 0.000 0.658 180 V HN 0.457 nan 8.190 nan 0.000 0.452 181 T N -0.613 113.880 114.554 -0.101 0.000 2.777 181 T HA -0.224 4.126 4.350 -0.000 0.000 0.266 181 T C 1.856 176.471 174.700 -0.143 0.000 1.040 181 T CA 1.666 63.704 62.100 -0.105 0.000 1.141 181 T CB -0.212 68.595 68.868 -0.102 0.000 0.868 181 T HN 0.643 nan 8.240 nan 0.000 0.444 182 E N 1.045 121.095 120.200 -0.251 0.000 2.097 182 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 182 E C 2.235 178.762 176.600 -0.121 0.000 1.000 182 E CA 1.377 57.630 56.400 -0.246 0.000 0.804 182 E CB -0.052 29.438 29.700 -0.350 0.000 0.740 182 E HN 0.581 nan 8.360 nan 0.000 0.454 183 Q N 0.050 119.797 119.800 -0.089 0.000 2.046 183 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 183 Q C 2.420 178.410 176.000 -0.018 0.000 0.975 183 Q CA 1.481 57.257 55.803 -0.045 0.000 0.836 183 Q CB -0.089 28.631 28.738 -0.031 0.000 0.896 183 Q HN 0.412 nan 8.270 nan 0.000 0.428 184 I N 0.735 121.303 120.570 -0.003 0.000 2.264 184 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 184 I C 2.091 178.243 176.117 0.058 0.000 1.111 184 I CA 1.099 62.433 61.300 0.056 0.000 1.382 184 I CB -0.195 37.830 38.000 0.041 0.000 1.060 184 I HN 0.217 nan 8.210 nan 0.000 0.418 185 L N 0.001 121.228 121.223 0.007 0.000 2.141 185 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 185 L C 2.583 179.448 176.870 -0.009 0.000 1.094 185 L CA 1.042 55.885 54.840 0.005 0.000 0.763 185 L CB -0.460 41.584 42.059 -0.025 0.000 0.908 185 L HN 0.284 nan 8.230 nan 0.000 0.437 186 Q N 0.238 120.021 119.800 -0.028 0.000 2.083 186 Q HA -0.092 4.248 4.340 -0.000 0.000 0.198 186 Q C 2.138 178.096 176.000 -0.071 0.000 0.969 186 Q CA 1.829 57.606 55.803 -0.043 0.000 0.838 186 Q CB -0.074 28.637 28.738 -0.044 0.000 0.900 186 Q HN 0.392 nan 8.270 nan 0.000 0.436 187 A N -0.905 121.863 122.820 -0.087 0.000 1.975 187 A HA -0.011 4.309 4.320 -0.000 0.000 0.215 187 A C 0.436 177.738 177.584 -0.471 0.000 1.170 187 A CA 0.788 52.684 52.037 -0.236 0.000 0.656 187 A CB -0.076 18.816 19.000 -0.180 0.000 0.821 187 A HN 0.472 nan 8.150 nan 0.000 0.449 188 H N -0.921 118.143 119.070 -0.010 0.000 2.439 188 H HA 0.188 4.743 4.556 -0.000 0.000 0.228 188 H C -2.186 173.144 175.328 0.002 0.000 1.423 188 H CA -1.234 54.812 56.048 -0.003 0.000 1.386 188 H CB 0.682 30.444 29.762 -0.001 0.000 1.641 188 H HN 0.350 nan 8.280 nan 0.000 0.508 189 P HA -0.131 nan 4.420 nan 0.000 0.230 189 P C 1.324 178.651 177.300 0.046 0.000 1.158 189 P CA 0.800 63.922 63.100 0.037 0.000 0.769 189 P CB 0.377 32.079 31.700 0.005 0.000 0.807 190 E N 1.379 121.617 120.200 0.064 0.000 2.418 190 E HA -0.099 4.251 4.350 -0.000 0.000 0.197 190 E C 1.148 177.783 176.600 0.058 0.000 1.026 190 E CA -0.008 56.422 56.400 0.050 0.000 0.862 190 E CB -1.119 28.614 29.700 0.055 0.000 0.799 190 E HN 0.392 nan 8.360 nan 0.000 0.518 191 I N -0.838 119.787 120.570 0.092 0.000 2.752 191 I HA 0.026 4.196 4.170 -0.000 0.000 0.287 191 I C 0.800 176.984 176.117 0.112 0.000 1.188 191 I CA -0.184 61.189 61.300 0.122 0.000 1.427 191 I CB 0.733 38.824 38.000 0.150 0.000 1.365 191 I HN -0.262 nan 8.210 nan 0.000 0.585 192 K N 4.350 124.843 120.400 0.156 0.000 2.360 192 K HA 0.493 4.813 4.320 -0.000 0.000 0.196 192 K C 0.146 176.936 176.600 0.316 0.000 1.049 192 K CA 0.175 56.560 56.287 0.163 0.000 1.049 192 K CB 0.849 33.377 32.500 0.047 0.000 0.881 192 K HN 0.851 nan 8.250 nan 0.000 0.542 193 A N 1.215 124.265 122.820 0.383 0.000 2.612 193 A HA 0.677 4.997 4.320 -0.000 0.000 0.293 193 A C -1.608 176.299 177.584 0.540 0.000 1.075 193 A CA -0.738 51.609 52.037 0.517 0.000 0.680 193 A CB 1.207 20.542 19.000 0.560 0.000 1.279 193 A HN 0.100 nan 8.150 nan 0.000 0.411 194 I N 1.553 122.455 120.570 0.553 0.000 2.478 194 I HA 0.353 4.523 4.170 -0.000 0.000 0.287 194 I C -0.741 175.684 176.117 0.514 0.000 1.042 194 I CA -0.239 61.321 61.300 0.433 0.000 1.067 194 I CB 1.741 39.880 38.000 0.232 0.000 1.233 194 I HN 0.832 nan 8.210 nan 0.000 0.431 195 W N 7.593 128.971 121.300 0.129 0.000 2.391 195 W HA 0.613 5.273 4.660 0.000 0.000 0.311 195 W C -1.734 174.680 176.519 -0.176 0.000 1.087 195 W CA -0.555 56.694 57.345 -0.160 0.000 1.209 195 W CB 1.549 30.434 29.460 -0.958 0.000 1.273 195 W HN 0.440 nan 8.180 nan 0.000 0.482 196 C N 4.396 123.253 119.300 -0.739 0.000 2.408 196 C HA 0.367 4.827 4.460 -0.000 0.000 0.321 196 C C 1.611 175.903 174.990 -1.163 0.000 1.245 196 C CA -0.158 58.380 59.018 -0.799 0.000 1.523 196 C CB 1.087 28.642 27.740 -0.309 0.000 2.178 196 C HN 0.934 nan 8.230 nan 0.000 0.488 197 G N 2.152 110.391 108.800 -0.935 0.000 2.509 197 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.218 197 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.218 197 G C 0.398 175.164 174.900 -0.223 0.000 1.124 197 G CA 0.735 45.435 45.100 -0.667 0.000 0.776 197 G HN 0.859 nan 8.290 nan 0.000 0.547 198 N N -1.651 116.975 118.700 -0.124 0.000 2.934 198 N HA 0.141 4.881 4.740 -0.000 0.000 0.253 198 N C -0.404 175.083 175.510 -0.038 0.000 1.466 198 N CA -0.642 52.384 53.050 -0.039 0.000 0.858 198 N CB 0.519 38.943 38.487 -0.105 0.000 1.459 198 N HN -0.238 nan 8.380 nan 0.000 0.532 199 D N 0.235 120.622 120.400 -0.022 0.000 2.144 199 D HA 0.043 4.683 4.640 -0.000 0.000 0.200 199 D C 1.739 178.023 176.300 -0.026 0.000 0.978 199 D CA 1.868 55.857 54.000 -0.018 0.000 0.833 199 D CB -0.444 40.345 40.800 -0.019 0.000 0.961 199 D HN 0.680 nan 8.370 nan 0.000 0.470 200 A N 0.749 123.549 122.820 -0.034 0.000 1.892 200 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 200 A C 2.253 179.831 177.584 -0.010 0.000 1.188 200 A CA 1.586 53.611 52.037 -0.020 0.000 0.631 200 A CB -0.581 18.407 19.000 -0.021 0.000 0.822 200 A HN 0.182 nan 8.150 nan 0.000 0.447 201 M N -0.838 118.752 119.600 -0.018 0.000 2.175 201 M HA -0.091 4.389 4.480 -0.000 0.000 0.264 201 M C 2.531 178.810 176.300 -0.036 0.000 1.063 201 M CA 1.186 56.465 55.300 -0.036 0.000 1.119 201 M CB -0.419 32.131 32.600 -0.083 0.000 1.377 201 M HN 0.493 nan 8.290 nan 0.000 0.415 202 A N 0.776 123.573 122.820 -0.038 0.000 1.908 202 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 202 A C 2.101 179.687 177.584 0.003 0.000 1.181 202 A CA 1.427 53.455 52.037 -0.016 0.000 0.627 202 A CB -0.921 18.075 19.000 -0.007 0.000 0.818 202 A HN 0.448 nan 8.150 nan 0.000 0.445 203 L N -0.824 120.401 121.223 0.003 0.000 2.046 203 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 203 L C 2.831 179.726 176.870 0.041 0.000 1.077 203 L CA 1.098 55.947 54.840 0.015 0.000 0.747 203 L CB -0.747 41.315 42.059 0.005 0.000 0.896 203 L HN 0.495 nan 8.230 nan 0.000 0.432 204 G N -0.593 108.237 108.800 0.049 0.000 2.402 204 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 204 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 204 G C 1.779 176.746 174.900 0.112 0.000 1.162 204 G CA 0.739 45.903 45.100 0.108 0.000 0.777 204 G HN 0.453 nan 8.290 nan 0.000 0.539 205 A N 0.592 123.437 122.820 0.043 0.000 1.902 205 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 205 A C 2.350 179.952 177.584 0.030 0.000 1.181 205 A CA 1.982 54.028 52.037 0.016 0.000 0.623 205 A CB -0.409 18.595 19.000 0.007 0.000 0.818 205 A HN 0.425 nan 8.150 nan 0.000 0.443 206 M N -1.119 118.506 119.600 0.040 0.000 2.117 206 M HA -0.162 4.318 4.480 -0.000 0.000 0.262 206 M C 1.713 178.050 176.300 0.063 0.000 1.065 206 M CA 1.753 57.075 55.300 0.038 0.000 1.114 206 M CB -0.067 32.549 32.600 0.026 0.000 1.361 206 M HN 0.123 nan 8.290 nan 0.000 0.408 207 K N 0.755 121.223 120.400 0.112 0.000 2.097 207 K HA 0.002 4.322 4.320 -0.000 0.000 0.206 207 K C 2.019 178.771 176.600 0.252 0.000 1.049 207 K CA 1.550 57.945 56.287 0.180 0.000 0.933 207 K CB -1.047 31.572 32.500 0.197 0.000 0.717 207 K HN 0.496 nan 8.250 nan 0.000 0.442 208 A N 0.649 123.557 122.820 0.148 0.000 1.898 208 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 208 A C 2.617 180.158 177.584 -0.071 0.000 1.181 208 A CA 1.604 53.535 52.037 -0.177 0.000 0.620 208 A CB -1.005 17.742 19.000 -0.420 0.000 0.819 208 A HN 0.356 nan 8.150 nan 0.000 0.442 209 C N -0.632 118.655 119.300 -0.022 0.000 2.432 209 C HA -0.103 4.357 4.460 -0.000 0.000 0.277 209 C C 2.664 177.657 174.990 0.006 0.000 1.249 209 C CA 1.240 60.252 59.018 -0.011 0.000 1.725 209 C CB -1.314 26.425 27.740 -0.001 0.000 2.028 209 C HN 0.695 nan 8.230 nan 0.000 0.477 210 E N 0.906 121.124 120.200 0.029 0.000 2.085 210 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 210 E C 2.320 178.945 176.600 0.042 0.000 0.994 210 E CA 1.423 57.844 56.400 0.034 0.000 0.801 210 E CB -0.274 29.453 29.700 0.045 0.000 0.743 210 E HN 0.672 nan 8.360 nan 0.000 0.453 211 A N 1.046 123.909 122.820 0.071 0.000 2.019 211 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 211 A C 2.208 179.812 177.584 0.034 0.000 1.164 211 A CA 1.480 53.563 52.037 0.077 0.000 0.644 211 A CB -0.299 18.796 19.000 0.159 0.000 0.805 211 A HN 0.267 nan 8.150 nan 0.000 0.449 212 A N -1.875 120.950 122.820 0.007 0.000 2.275 212 A HA 0.430 4.750 4.320 -0.000 0.000 0.212 212 A C 1.766 179.349 177.584 -0.002 0.000 1.201 212 A CA 1.086 53.119 52.037 -0.007 0.000 0.843 212 A CB -0.876 18.108 19.000 -0.028 0.000 0.873 212 A HN 1.798 nan 8.150 nan 0.000 0.492 213 G N -0.478 108.325 108.800 0.004 0.000 2.155 213 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 213 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 213 G C 0.432 175.330 174.900 -0.004 0.000 0.983 213 G CA 0.314 45.415 45.100 0.002 0.000 0.676 213 G HN 0.366 nan 8.290 nan 0.000 0.528 214 R N 1.227 121.722 120.500 -0.008 0.000 4.496 214 R HA 0.231 4.571 4.340 -0.000 0.000 0.211 214 R C 1.843 178.126 176.300 -0.028 0.000 1.738 214 R CA 0.657 56.748 56.100 -0.015 0.000 1.528 214 R CB -0.792 29.501 30.300 -0.011 0.000 1.414 214 R HN 0.576 nan 8.270 nan 0.000 0.812 215 T N -2.846 111.690 114.554 -0.030 0.000 3.163 215 T HA -0.101 4.249 4.350 -0.000 0.000 0.260 215 T C 1.062 175.705 174.700 -0.095 0.000 1.156 215 T CA 0.775 62.849 62.100 -0.043 0.000 1.072 215 T CB 0.029 68.884 68.868 -0.021 0.000 0.937 215 T HN 0.333 nan 8.240 nan 0.000 0.528 216 D N 0.919 121.254 120.400 -0.108 0.000 2.333 216 D HA 0.032 4.672 4.640 -0.000 0.000 0.208 216 D C 0.742 176.827 176.300 -0.360 0.000 0.984 216 D CA -0.165 53.725 54.000 -0.183 0.000 0.873 216 D CB -0.201 40.557 40.800 -0.069 0.000 0.935 216 D HN 0.434 nan 8.370 nan 0.000 0.521 217 I N 1.340 121.780 120.570 -0.217 0.000 2.471 217 I HA 0.042 4.212 4.170 -0.000 0.000 0.286 217 I C -0.336 175.675 176.117 -0.177 0.000 1.079 217 I CA -0.518 60.700 61.300 -0.135 0.000 1.398 217 I CB 0.370 38.375 38.000 0.008 0.000 1.403 217 I HN -0.190 nan 8.210 nan 0.000 0.530 218 Y N 6.656 127.069 120.300 0.188 0.000 2.308 218 Y HA 0.520 5.070 4.550 -0.000 0.000 0.329 218 Y C 0.276 176.230 175.900 0.091 0.000 1.111 218 Y CA -0.448 57.694 58.100 0.071 0.000 1.179 218 Y CB 0.769 39.297 38.460 0.113 0.000 1.201 218 Y HN 0.310 nan 8.280 nan 0.000 0.483 219 I N 3.859 124.426 120.570 -0.006 0.000 2.509 219 I HA 0.429 4.599 4.170 -0.000 0.000 0.293 219 I C -1.205 174.813 176.117 -0.166 0.000 1.020 219 I CA -0.744 60.605 61.300 0.082 0.000 1.088 219 I CB 1.647 39.680 38.000 0.055 0.000 1.267 219 I HN 0.380 nan 8.210 nan 0.000 0.430 220 F N 2.895 122.975 119.950 0.217 0.000 2.529 220 F HA 0.717 5.244 4.527 0.000 0.000 0.320 220 F C 0.618 176.571 175.800 0.255 0.000 1.118 220 F CA -0.500 57.666 58.000 0.277 0.000 0.915 220 F CB 2.144 41.429 39.000 0.475 0.000 1.161 220 F HN 0.475 nan 8.300 nan 0.000 0.445 221 G N 1.145 110.140 108.800 0.325 0.000 3.251 221 G HA2 0.737 4.697 3.960 -0.000 0.000 0.248 221 G HA3 0.737 4.697 3.960 -0.000 0.000 0.248 221 G C -2.260 172.818 174.900 0.298 0.000 1.320 221 G CA -0.718 44.491 45.100 0.182 0.000 0.982 221 G HN 0.402 nan 8.290 nan 0.000 0.575 222 F N -0.428 119.532 119.950 0.016 0.000 2.639 222 F HA 0.492 5.019 4.527 -0.000 0.000 0.326 222 F C -0.636 175.124 175.800 -0.068 0.000 1.150 222 F CA -0.798 57.216 58.000 0.023 0.000 1.057 222 F CB 2.070 41.102 39.000 0.053 0.000 1.300 222 F HN 0.518 nan 8.300 nan 0.000 0.486 223 D N 2.541 123.053 120.400 0.187 0.000 4.047 223 D HA 0.048 4.688 4.640 -0.000 0.000 0.275 223 D C 0.949 177.226 176.300 -0.039 0.000 0.390 223 D CA 1.106 55.176 54.000 0.116 0.000 0.715 223 D CB -0.818 39.986 40.800 0.007 0.000 1.577 223 D HN 1.254 nan 8.370 nan 0.000 0.290 224 G N 1.485 110.241 108.800 -0.072 0.000 2.165 224 G HA2 0.107 4.067 3.960 -0.000 0.000 0.226 224 G HA3 0.107 4.067 3.960 -0.000 0.000 0.226 224 G C 0.433 175.291 174.900 -0.070 0.000 1.035 224 G CA 0.922 45.961 45.100 -0.103 0.000 0.744 224 G HN 0.957 nan 8.290 nan 0.000 0.501 225 A N -0.255 122.537 122.820 -0.046 0.000 2.498 225 A HA 0.594 4.914 4.320 -0.000 0.000 0.239 225 A C 1.326 178.889 177.584 -0.034 0.000 1.068 225 A CA 1.197 53.213 52.037 -0.034 0.000 0.766 225 A CB 0.298 19.279 19.000 -0.031 0.000 1.003 225 A HN 0.789 nan 8.150 nan 0.000 0.497 226 E N 1.039 121.222 120.200 -0.028 0.000 2.086 226 E HA -0.272 4.078 4.350 -0.000 0.000 0.200 226 E C 0.633 177.219 176.600 -0.023 0.000 1.012 226 E CA 2.027 58.412 56.400 -0.025 0.000 0.812 226 E CB -0.036 29.653 29.700 -0.018 0.000 0.743 226 E HN 0.773 nan 8.360 nan 0.000 0.453 227 D N -0.310 120.078 120.400 -0.020 0.000 2.178 227 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 227 D C 1.969 178.257 176.300 -0.020 0.000 0.980 227 D CA 0.758 54.748 54.000 -0.017 0.000 0.842 227 D CB -0.018 40.773 40.800 -0.015 0.000 0.948 227 D HN 0.123 nan 8.370 nan 0.000 0.472 228 V N 0.843 120.743 119.914 -0.024 0.000 2.407 228 V HA -0.126 3.994 4.120 -0.000 0.000 0.245 228 V C 2.467 178.540 176.094 -0.035 0.000 1.041 228 V CA 0.717 63.000 62.300 -0.028 0.000 1.040 228 V CB -0.165 31.642 31.823 -0.028 0.000 0.671 228 V HN 0.165 nan 8.190 nan 0.000 0.455 229 I N 0.692 121.239 120.570 -0.039 0.000 2.208 229 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 229 I C 2.352 178.450 176.117 -0.032 0.000 1.097 229 I CA 1.500 62.775 61.300 -0.042 0.000 1.363 229 I CB -0.465 37.509 38.000 -0.044 0.000 1.051 229 I HN 0.378 nan 8.210 nan 0.000 0.413 230 N N 1.052 119.737 118.700 -0.024 0.000 2.142 230 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 230 N C 1.916 177.417 175.510 -0.016 0.000 1.023 230 N CA 1.562 54.602 53.050 -0.017 0.000 0.852 230 N CB -0.422 38.057 38.487 -0.014 0.000 0.998 230 N HN 0.348 nan 8.380 nan 0.000 0.424 231 A N 1.347 124.157 122.820 -0.018 0.000 1.883 231 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 231 A C 2.344 179.917 177.584 -0.019 0.000 1.186 231 A CA 1.052 53.080 52.037 -0.015 0.000 0.624 231 A CB -0.757 18.233 19.000 -0.017 0.000 0.822 231 A HN 0.220 nan 8.150 nan 0.000 0.444 232 I N -0.565 119.986 120.570 -0.031 0.000 2.179 232 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 232 I C 2.550 178.655 176.117 -0.019 0.000 1.088 232 I CA 1.976 63.253 61.300 -0.038 0.000 1.357 232 I CB -0.246 37.718 38.000 -0.060 0.000 1.051 232 I HN 0.374 nan 8.210 nan 0.000 0.409 233 K N 1.191 121.580 120.400 -0.018 0.000 2.147 233 K HA -0.192 4.128 4.320 -0.000 0.000 0.205 233 K C 1.631 178.231 176.600 -0.000 0.000 1.049 233 K CA 1.494 57.775 56.287 -0.009 0.000 0.936 233 K CB 0.029 32.522 32.500 -0.012 0.000 0.722 233 K HN 0.345 nan 8.250 nan 0.000 0.446 234 E N -0.863 119.337 120.200 -0.000 0.000 2.502 234 E HA 0.039 4.389 4.350 -0.000 0.000 0.194 234 E C 0.486 177.095 176.600 0.014 0.000 1.062 234 E CA 0.360 56.764 56.400 0.005 0.000 0.867 234 E CB 0.360 30.061 29.700 0.003 0.000 0.888 234 E HN 0.563 nan 8.360 nan 0.000 0.510 235 G N 2.010 110.821 108.800 0.018 0.000 2.160 235 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.244 235 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.244 235 G C 0.206 175.130 174.900 0.040 0.000 1.022 235 G CA 0.430 45.552 45.100 0.037 0.000 0.741 235 G HN 0.138 nan 8.290 nan 0.000 0.508 236 K N -0.164 120.249 120.400 0.022 0.000 2.132 236 K HA 0.403 4.723 4.320 -0.000 0.000 0.240 236 K C 2.043 178.659 176.600 0.026 0.000 1.036 236 K CA 0.405 56.703 56.287 0.019 0.000 0.888 236 K CB 0.147 32.649 32.500 0.004 0.000 1.071 236 K HN 0.386 nan 8.250 nan 0.000 0.502 237 Q N 0.620 120.430 119.800 0.017 0.000 2.488 237 Q HA 0.006 4.346 4.340 -0.000 0.000 0.211 237 Q C -0.146 175.842 176.000 -0.020 0.000 0.967 237 Q CA 0.750 56.567 55.803 0.023 0.000 0.926 237 Q CB -0.172 28.552 28.738 -0.024 0.000 0.992 237 Q HN 0.393 nan 8.270 nan 0.000 0.506 238 I N 2.696 123.236 120.570 -0.049 0.000 2.436 238 I HA -0.034 4.136 4.170 -0.000 0.000 0.289 238 I C 0.828 176.843 176.117 -0.170 0.000 1.083 238 I CA -0.363 60.869 61.300 -0.113 0.000 1.372 238 I CB 1.521 39.483 38.000 -0.064 0.000 1.408 238 I HN 0.095 nan 8.210 nan 0.000 0.516 239 V N 3.035 122.730 119.914 -0.365 0.000 3.605 239 V HA 0.663 4.783 4.120 -0.000 0.000 0.284 239 V C 0.478 176.395 176.094 -0.296 0.000 1.386 239 V CA 0.242 62.307 62.300 -0.391 0.000 1.053 239 V CB 0.110 31.456 31.823 -0.794 0.000 0.857 239 V HN 0.715 nan 8.190 nan 0.000 0.436 240 A N -0.877 121.793 122.820 -0.250 0.000 2.605 240 A HA 0.814 5.134 4.320 -0.000 0.000 0.294 240 A C -0.598 176.975 177.584 -0.019 0.000 1.062 240 A CA 0.301 52.275 52.037 -0.105 0.000 0.682 240 A CB 1.700 20.750 19.000 0.083 0.000 1.278 240 A HN 0.349 nan 8.150 nan 0.000 0.410 241 T N 0.135 114.657 114.554 -0.054 0.000 2.681 241 T HA 0.658 5.008 4.350 -0.000 0.000 0.296 241 T C -1.759 172.842 174.700 -0.165 0.000 1.157 241 T CA -0.386 61.687 62.100 -0.045 0.000 1.025 241 T CB 1.006 69.842 68.868 -0.052 0.000 1.441 241 T HN 0.698 nan 8.240 nan 0.000 0.504 242 I N 3.028 123.409 120.570 -0.315 0.000 2.418 242 I HA 0.430 4.600 4.170 -0.000 0.000 0.287 242 I C -0.324 175.525 176.117 -0.447 0.000 1.008 242 I CA -0.752 60.223 61.300 -0.542 0.000 1.104 242 I CB 1.273 38.519 38.000 -1.257 0.000 1.264 242 I HN 0.731 nan 8.210 nan 0.000 0.438 243 M N 6.910 126.326 119.600 -0.306 0.000 2.185 243 M HA 0.287 4.767 4.480 -0.000 0.000 0.357 243 M C -0.294 175.759 176.300 -0.413 0.000 1.260 243 M CA 0.504 55.597 55.300 -0.345 0.000 1.124 243 M CB 0.510 32.890 32.600 -0.367 0.000 1.600 243 M HN 0.483 nan 8.290 nan 0.000 0.467 244 Q N 3.236 122.808 119.800 -0.380 0.000 2.204 244 Q HA 0.488 4.828 4.340 -0.000 0.000 0.254 244 Q C -1.319 174.322 176.000 -0.598 0.000 0.981 244 Q CA -0.399 55.269 55.803 -0.224 0.000 0.897 244 Q CB 1.511 30.330 28.738 0.135 0.000 1.273 244 Q HN 0.737 nan 8.270 nan 0.000 0.464 245 F N 1.080 121.075 119.950 0.075 0.000 2.542 245 F HA 0.250 4.777 4.527 0.000 0.000 0.323 245 F C -1.677 174.090 175.800 -0.054 0.000 1.411 245 F CA -1.544 56.458 58.000 0.003 0.000 1.124 245 F CB 0.963 39.958 39.000 -0.009 0.000 1.331 245 F HN 0.431 nan 8.300 nan 0.000 0.560 246 P HA -0.181 nan 4.420 nan 0.000 0.218 246 P C 1.125 178.301 177.300 -0.207 0.000 1.149 246 P CA 1.469 64.411 63.100 -0.262 0.000 0.817 246 P CB 0.355 31.619 31.700 -0.726 0.000 0.785 247 K N -0.213 120.111 120.400 -0.128 0.000 2.097 247 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 247 K C 2.313 178.875 176.600 -0.063 0.000 1.049 247 K CA 1.027 57.256 56.287 -0.097 0.000 0.933 247 K CB -0.515 31.952 32.500 -0.055 0.000 0.717 247 K HN 0.200 nan 8.250 nan 0.000 0.442 248 L N 0.570 121.786 121.223 -0.012 0.000 2.093 248 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 248 L C 2.663 179.482 176.870 -0.085 0.000 1.085 248 L CA 0.822 55.641 54.840 -0.035 0.000 0.755 248 L CB -0.362 41.689 42.059 -0.013 0.000 0.904 248 L HN 0.272 nan 8.230 nan 0.000 0.435 249 M N 0.183 119.736 119.600 -0.078 0.000 2.086 249 M HA -0.197 4.283 4.480 -0.000 0.000 0.261 249 M C 2.417 178.634 176.300 -0.138 0.000 1.067 249 M CA 2.110 57.343 55.300 -0.112 0.000 1.116 249 M CB -0.105 32.451 32.600 -0.073 0.000 1.348 249 M HN 0.214 nan 8.290 nan 0.000 0.407 250 A N 0.670 123.410 122.820 -0.135 0.000 1.902 250 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 250 A C 2.096 179.608 177.584 -0.120 0.000 1.181 250 A CA 1.902 53.865 52.037 -0.124 0.000 0.623 250 A CB -0.717 18.203 19.000 -0.133 0.000 0.818 250 A HN 0.625 nan 8.150 nan 0.000 0.443 251 R N -1.255 119.178 120.500 -0.112 0.000 2.115 251 R HA -0.062 4.278 4.340 -0.000 0.000 0.230 251 R C 2.059 178.276 176.300 -0.139 0.000 1.111 251 R CA 1.240 57.280 56.100 -0.100 0.000 0.976 251 R CB -0.488 29.770 30.300 -0.070 0.000 0.870 251 R HN 0.474 nan 8.270 nan 0.000 0.445 252 L N 0.786 121.887 121.223 -0.204 0.000 2.046 252 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 252 L C 2.256 178.869 176.870 -0.429 0.000 1.077 252 L CA 1.844 56.468 54.840 -0.360 0.000 0.747 252 L CB -0.575 41.193 42.059 -0.484 0.000 0.896 252 L HN 0.123 nan 8.230 nan 0.000 0.432 253 A N -1.291 121.344 122.820 -0.309 0.000 1.902 253 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 253 A C 2.251 179.634 177.584 -0.335 0.000 1.181 253 A CA 2.014 53.898 52.037 -0.255 0.000 0.623 253 A CB -1.039 17.904 19.000 -0.096 0.000 0.818 253 A HN 0.300 nan 8.150 nan 0.000 0.443 254 V N -0.124 119.650 119.914 -0.234 0.000 2.358 254 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 254 V C 2.380 178.358 176.094 -0.193 0.000 1.047 254 V CA 2.242 64.406 62.300 -0.226 0.000 1.035 254 V CB -0.830 30.912 31.823 -0.134 0.000 0.658 254 V HN 0.640 nan 8.190 nan 0.000 0.452 255 E N -0.916 119.228 120.200 -0.094 0.000 2.077 255 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 255 E C 2.064 178.770 176.600 0.177 0.000 0.989 255 E CA 1.706 58.138 56.400 0.053 0.000 0.800 255 E CB -0.190 29.571 29.700 0.102 0.000 0.746 255 E HN 0.655 nan 8.360 nan 0.000 0.452 256 W N 0.624 121.791 121.300 -0.222 0.000 2.388 256 W HA 0.029 4.689 4.660 0.000 0.000 0.294 256 W C 2.445 178.588 176.519 -0.627 0.000 1.212 256 W CA 0.775 57.960 57.345 -0.268 0.000 1.271 256 W CB -1.001 28.274 29.460 -0.310 0.000 1.126 256 W HN 0.094 nan 8.180 nan 0.000 0.535 257 A N 0.170 122.459 122.820 -0.884 0.000 1.908 257 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 257 A C 1.858 179.324 177.584 -0.196 0.000 1.181 257 A CA 2.323 53.867 52.037 -0.822 0.000 0.627 257 A CB -1.070 17.478 19.000 -0.754 0.000 0.818 257 A HN 0.252 nan 8.150 nan 0.000 0.445 258 D N -0.656 119.653 120.400 -0.151 0.000 2.104 258 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 258 D C 2.117 178.529 176.300 0.186 0.000 0.994 258 D CA 1.895 55.930 54.000 0.059 0.000 0.830 258 D CB -0.327 40.555 40.800 0.137 0.000 0.959 258 D HN 0.598 nan 8.370 nan 0.000 0.452 259 Q N -1.398 118.525 119.800 0.204 0.000 2.096 259 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 259 Q C 2.051 178.247 176.000 0.326 0.000 0.982 259 Q CA 1.467 57.422 55.803 0.253 0.000 0.850 259 Q CB -0.343 28.571 28.738 0.295 0.000 0.901 259 Q HN 0.488 nan 8.270 nan 0.000 0.422 260 Y N 1.135 121.620 120.300 0.309 0.000 2.145 260 Y HA -0.193 4.357 4.550 0.000 0.000 0.286 260 Y C 1.802 177.831 175.900 0.216 0.000 1.145 260 Y CA 1.349 59.658 58.100 0.349 0.000 1.148 260 Y CB -0.145 38.547 38.460 0.387 0.000 0.981 260 Y HN 0.008 nan 8.280 nan 0.000 0.507 261 L N -0.128 121.341 121.223 0.410 0.000 2.191 261 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 261 L C 2.054 179.028 176.870 0.173 0.000 1.103 261 L CA 1.230 56.248 54.840 0.296 0.000 0.769 261 L CB -0.421 41.819 42.059 0.301 0.000 0.908 261 L HN 0.126 nan 8.230 nan 0.000 0.438 262 R N -0.125 120.469 120.500 0.156 0.000 2.313 262 R HA 0.088 4.428 4.340 -0.000 0.000 0.199 262 R C 1.263 177.582 176.300 0.031 0.000 0.958 262 R CA 0.593 56.748 56.100 0.092 0.000 1.047 262 R CB 0.177 30.536 30.300 0.099 0.000 0.955 262 R HN 0.467 nan 8.270 nan 0.000 0.481 263 G N 0.856 109.649 108.800 -0.011 0.000 2.229 263 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.189 263 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.189 263 G C -0.151 174.673 174.900 -0.127 0.000 1.000 263 G CA -0.314 44.738 45.100 -0.081 0.000 0.663 263 G HN 0.322 nan 8.290 nan 0.000 0.493 264 E N 0.867 121.017 120.200 -0.083 0.000 2.360 264 E HA 0.599 4.949 4.350 -0.000 0.000 0.269 264 E C 1.392 177.921 176.600 -0.118 0.000 1.022 264 E CA -0.196 56.117 56.400 -0.145 0.000 0.887 264 E CB 0.409 29.993 29.700 -0.195 0.000 0.990 264 E HN 0.205 nan 8.360 nan 0.000 0.426 265 R N 2.308 122.704 120.500 -0.174 0.000 2.487 265 R HA 0.135 4.475 4.340 -0.000 0.000 0.272 265 R C -0.052 176.224 176.300 -0.040 0.000 0.928 265 R CA -0.042 56.049 56.100 -0.015 0.000 1.077 265 R CB 0.305 30.578 30.300 -0.045 0.000 1.265 265 R HN 0.381 nan 8.270 nan 0.000 0.537 266 S N 1.442 116.933 115.700 -0.347 0.000 2.642 266 S HA 0.493 4.963 4.470 -0.000 0.000 0.309 266 S C -1.059 173.194 174.600 -0.579 0.000 1.125 266 S CA -0.379 57.634 58.200 -0.313 0.000 1.055 266 S CB -0.362 62.682 63.200 -0.260 0.000 1.157 266 S HN 0.021 nan 8.310 nan 0.000 0.513 267 F N 4.439 124.342 119.950 -0.079 0.000 2.565 267 F HA 0.525 5.052 4.527 0.000 0.000 0.313 267 F C -1.861 173.942 175.800 0.006 0.000 1.091 267 F CA -1.970 55.944 58.000 -0.143 0.000 0.915 267 F CB 1.385 40.340 39.000 -0.075 0.000 1.208 267 F HN 0.341 nan 8.300 nan 0.000 0.453 268 P HA 0.207 nan 4.420 nan 0.000 0.275 268 P C -0.204 177.283 177.300 0.312 0.000 1.228 268 P CA -0.188 63.061 63.100 0.247 0.000 0.786 268 P CB 1.381 33.232 31.700 0.251 0.000 0.927 269 E N 0.556 120.889 120.200 0.222 0.000 2.170 269 E HA 0.030 4.380 4.350 -0.000 0.000 0.191 269 E C 0.302 177.030 176.600 0.213 0.000 0.981 269 E CA 0.676 57.193 56.400 0.195 0.000 0.830 269 E CB 0.142 29.918 29.700 0.126 0.000 0.775 269 E HN 0.362 nan 8.360 nan 0.000 0.470 270 I N 1.903 122.606 120.570 0.222 0.000 2.382 270 I HA 0.190 4.360 4.170 -0.000 0.000 0.286 270 I C -0.607 175.700 176.117 0.316 0.000 1.002 270 I CA -0.576 60.881 61.300 0.262 0.000 1.135 270 I CB 1.632 39.754 38.000 0.203 0.000 1.288 270 I HN -0.265 nan 8.210 nan 0.000 0.448 271 V N 8.582 128.705 119.914 0.347 0.000 2.385 271 V HA 0.296 4.416 4.120 -0.000 0.000 0.277 271 V C -2.318 173.683 176.094 -0.154 0.000 1.012 271 V CA -1.407 60.991 62.300 0.162 0.000 0.832 271 V CB 1.653 33.565 31.823 0.148 0.000 1.028 271 V HN 0.528 nan 8.190 nan 0.000 0.436 272 P HA 0.263 nan 4.420 nan 0.000 0.280 272 P C -0.519 176.592 177.300 -0.315 0.000 1.244 272 P CA -0.034 62.645 63.100 -0.701 0.000 0.784 272 P CB 1.866 33.314 31.700 -0.421 0.000 0.913 273 V N 3.587 123.337 119.914 -0.274 0.000 2.394 273 V HA 0.191 4.311 4.120 -0.000 0.000 0.282 273 V C 1.276 177.372 176.094 0.004 0.000 1.031 273 V CA -0.196 62.040 62.300 -0.106 0.000 0.881 273 V CB 1.187 32.969 31.823 -0.070 0.000 0.982 273 V HN 0.609 nan 8.190 nan 0.000 0.451 274 T N 4.217 118.789 114.554 0.030 0.000 2.701 274 T HA 0.428 4.778 4.350 -0.000 0.000 0.303 274 T C -0.125 174.744 174.700 0.280 0.000 1.030 274 T CA 0.106 62.290 62.100 0.140 0.000 1.010 274 T CB 0.884 69.801 68.868 0.082 0.000 1.007 274 T HN 0.788 nan 8.240 nan 0.000 0.532 275 V N -0.081 120.046 119.914 0.355 0.000 3.158 275 V HA 0.853 4.973 4.120 -0.000 0.000 0.311 275 V C -0.871 175.386 176.094 0.271 0.000 1.181 275 V CA -0.987 61.522 62.300 0.348 0.000 1.054 275 V CB 1.942 33.882 31.823 0.195 0.000 1.085 275 V HN 0.938 nan 8.190 nan 0.000 0.446 276 E N 0.445 120.748 120.200 0.172 0.000 2.308 276 E HA 0.538 4.888 4.350 -0.000 0.000 0.275 276 E C -1.778 174.786 176.600 -0.061 0.000 0.890 276 E CA -0.926 55.534 56.400 0.099 0.000 0.754 276 E CB 2.438 32.280 29.700 0.238 0.000 1.207 276 E HN 0.896 nan 8.360 nan 0.000 0.426 277 L N 4.155 125.315 121.223 -0.104 0.000 2.416 277 L HA 0.322 4.662 4.340 -0.000 0.000 0.272 277 L C -1.297 175.474 176.870 -0.164 0.000 1.161 277 L CA 0.130 54.865 54.840 -0.175 0.000 0.845 277 L CB 1.179 43.118 42.059 -0.199 0.000 1.119 277 L HN 0.349 nan 8.230 nan 0.000 0.464 278 V N 4.520 124.317 119.914 -0.194 0.000 2.487 278 V HA 0.701 4.821 4.120 -0.000 0.000 0.298 278 V C 0.104 176.059 176.094 -0.233 0.000 1.028 278 V CA -0.039 62.159 62.300 -0.169 0.000 0.860 278 V CB 1.591 33.336 31.823 -0.129 0.000 0.991 278 V HN 1.008 nan 8.190 nan 0.000 0.427 279 T N 1.370 115.786 114.554 -0.229 0.000 2.838 279 T HA 0.517 4.867 4.350 -0.000 0.000 0.292 279 T C 0.854 175.494 174.700 -0.099 0.000 1.113 279 T CA -0.820 61.129 62.100 -0.252 0.000 1.008 279 T CB 1.975 70.586 68.868 -0.428 0.000 1.259 279 T HN 0.363 nan 8.240 nan 0.000 0.520 280 R N 0.548 121.034 120.500 -0.024 0.000 2.083 280 R HA -0.003 4.337 4.340 -0.000 0.000 0.237 280 R C 0.382 176.692 176.300 0.015 0.000 1.137 280 R CA 1.789 57.899 56.100 0.017 0.000 0.951 280 R CB -0.347 29.998 30.300 0.076 0.000 0.851 280 R HN 0.732 nan 8.270 nan 0.000 0.434 281 E N 0.000 120.220 120.200 0.033 0.000 2.725 281 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 281 E CA 0.000 56.417 56.400 0.028 0.000 0.976 281 E CB 0.000 29.733 29.700 0.055 0.000 0.812 281 E HN 0.000 nan 8.360 nan 0.000 0.440