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 2gcg_1_A DATA FIRST_RESID 5 DATA SEQUENCE RLMKVFVTRR IPAEGRVALA RAADCEVEQW DSDEPIPAKE LERGVAGAHG DATA SEQUENCE LLCLLSDHVD KRILDAAGAN LKVISTMSVG IDHLALDEIK KRGIRVGYTP DATA SEQUENCE DVLTDTTAEL AVSLLLTTCR RLPEAIEEVK NGGWTSWKPL WLCGYGLTQS DATA SEQUENCE TVGIIGLGRI GQAIARRLKP FGVQRFLYTG RQPRPEEAAE FQAEFVSTPE DATA SEQUENCE LAAQSDFIVV ACSLTPATEG LCNKDFFQKM KETAVFINIS RGDVVNQDDL DATA SEQUENCE YQALASGKIA AAGLDVTSPE PLPTNHPLLT LKNCVILPHI GSATHRTRNT DATA SEQUENCE MSLLAANNLL AGLRGEPMPS ELKL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.267 176.300 -0.054 0.000 0.893 5 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 5 R CB 0.000 30.283 30.300 -0.029 0.000 0.687 6 L N 1.869 123.072 121.223 -0.033 0.000 2.433 6 L HA 0.328 4.655 4.340 -0.022 0.000 0.275 6 L C 0.509 177.337 176.870 -0.070 0.000 1.128 6 L CA 0.798 55.613 54.840 -0.042 0.000 0.875 6 L CB 0.283 42.340 42.059 -0.005 0.000 1.171 6 L HN 0.338 nan 8.230 nan 0.000 0.463 7 M N 4.056 123.554 119.600 -0.171 0.000 2.260 7 M HA 0.016 4.482 4.480 -0.022 0.000 0.348 7 M C 0.609 176.942 176.300 0.054 0.000 1.342 7 M CA 0.598 55.739 55.300 -0.265 0.000 1.040 7 M CB 0.084 32.481 32.600 -0.337 0.000 1.810 7 M HN 0.402 nan 8.290 nan 0.000 0.453 8 K N 3.054 123.626 120.400 0.287 0.000 2.298 8 K HA 0.442 4.749 4.320 -0.022 0.000 0.280 8 K C -1.437 175.282 176.600 0.198 0.000 1.032 8 K CA -0.381 56.034 56.287 0.213 0.000 0.958 8 K CB 0.768 33.385 32.500 0.196 0.000 0.978 8 K HN 0.519 nan 8.250 nan 0.000 0.472 9 V N 5.531 125.541 119.914 0.160 0.000 2.656 9 V HA 0.406 4.512 4.120 -0.022 0.000 0.307 9 V C -0.983 175.238 176.094 0.211 0.000 1.051 9 V CA -0.861 61.532 62.300 0.156 0.000 0.893 9 V CB 1.348 33.228 31.823 0.095 0.000 0.999 9 V HN 0.723 nan 8.190 nan 0.000 0.426 10 F N 4.311 124.293 119.950 0.053 0.000 2.469 10 F HA 0.779 5.290 4.527 -0.025 0.000 0.332 10 F C -0.459 175.376 175.800 0.057 0.000 1.103 10 F CA -0.527 57.505 58.000 0.054 0.000 0.979 10 F CB 1.784 40.808 39.000 0.041 0.000 1.137 10 F HN 0.273 nan 8.300 nan 0.000 0.463 11 V N 4.089 123.647 119.914 -0.594 0.000 2.487 11 V HA 0.185 4.292 4.120 -0.022 0.000 0.298 11 V C 0.586 176.294 176.094 -0.643 0.000 1.028 11 V CA -0.297 61.765 62.300 -0.397 0.000 0.860 11 V CB 1.426 33.112 31.823 -0.228 0.000 0.991 11 V HN 0.886 nan 8.190 nan 0.000 0.427 12 T N 1.101 115.495 114.554 -0.267 0.000 3.148 12 T HA 0.252 4.589 4.350 -0.022 0.000 0.253 12 T C 0.525 175.262 174.700 0.063 0.000 1.134 12 T CA 0.243 62.279 62.100 -0.107 0.000 1.051 12 T CB 0.076 68.979 68.868 0.058 0.000 0.959 12 T HN 0.517 nan 8.240 nan 0.000 0.525 13 R N -0.246 120.282 120.500 0.048 0.000 2.728 13 R HA 0.469 4.795 4.340 -0.022 0.000 0.274 13 R C -1.697 174.623 176.300 0.032 0.000 1.030 13 R CA -0.773 55.412 56.100 0.141 0.000 0.876 13 R CB 0.977 31.340 30.300 0.104 0.000 1.259 13 R HN 0.065 nan 8.270 nan 0.000 0.468 14 R N 2.160 122.670 120.500 0.017 0.000 2.404 14 R HA 0.282 4.609 4.340 -0.022 0.000 0.315 14 R C 0.100 176.398 176.300 -0.004 0.000 1.032 14 R CA 0.251 56.341 56.100 -0.016 0.000 0.992 14 R CB -0.251 30.032 30.300 -0.028 0.000 0.959 14 R HN 0.505 nan 8.270 nan 0.000 0.428 15 I N 0.819 121.383 120.570 -0.010 0.000 2.863 15 I HA 0.618 4.775 4.170 -0.022 0.000 0.311 15 I C -2.230 173.887 176.117 0.001 0.000 1.026 15 I CA -3.240 58.059 61.300 -0.002 0.000 1.077 15 I CB 1.490 39.486 38.000 -0.006 0.000 1.262 15 I HN 0.319 nan 8.210 nan 0.000 0.461 16 P HA 0.005 nan 4.420 nan 0.000 0.267 16 P C 0.446 177.745 177.300 -0.002 0.000 1.195 16 P CA 0.171 63.279 63.100 0.014 0.000 0.773 16 P CB 0.665 32.384 31.700 0.031 0.000 0.837 17 A N 2.393 125.205 122.820 -0.013 0.000 1.940 17 A HA -0.235 4.072 4.320 -0.022 0.000 0.219 17 A C 1.909 179.485 177.584 -0.013 0.000 1.176 17 A CA 1.746 53.772 52.037 -0.019 0.000 0.631 17 A CB -1.008 17.975 19.000 -0.030 0.000 0.814 17 A HN 0.677 nan 8.150 nan 0.000 0.446 18 E N -0.793 119.401 120.200 -0.009 0.000 2.110 18 E HA -0.114 4.222 4.350 -0.022 0.000 0.193 18 E C 2.102 178.699 176.600 -0.004 0.000 0.988 18 E CA 0.858 57.254 56.400 -0.006 0.000 0.804 18 E CB -0.322 29.376 29.700 -0.003 0.000 0.745 18 E HN 0.625 nan 8.360 nan 0.000 0.458 19 G N 1.086 109.884 108.800 -0.002 0.000 2.394 19 G HA2 -0.261 3.685 3.960 -0.022 0.000 0.215 19 G HA3 -0.261 3.685 3.960 -0.022 0.000 0.215 19 G C 1.497 176.394 174.900 -0.005 0.000 1.165 19 G CA 0.480 45.579 45.100 -0.001 0.000 0.784 19 G HN 0.091 nan 8.290 nan 0.000 0.535 20 R N 0.242 120.737 120.500 -0.009 0.000 2.081 20 R HA -0.056 4.271 4.340 -0.022 0.000 0.235 20 R C 2.471 178.765 176.300 -0.011 0.000 1.131 20 R CA 1.678 57.770 56.100 -0.013 0.000 0.960 20 R CB -0.430 29.859 30.300 -0.018 0.000 0.856 20 R HN 0.239 nan 8.270 nan 0.000 0.436 21 V N 1.338 121.246 119.914 -0.010 0.000 2.343 21 V HA -0.201 3.905 4.120 -0.022 0.000 0.247 21 V C 2.614 178.705 176.094 -0.006 0.000 1.051 21 V CA 1.854 64.149 62.300 -0.009 0.000 1.036 21 V CB -0.835 30.982 31.823 -0.010 0.000 0.654 21 V HN 0.551 nan 8.190 nan 0.000 0.451 22 A N -0.054 122.764 122.820 -0.004 0.000 1.902 22 A HA -0.154 4.153 4.320 -0.022 0.000 0.217 22 A C 2.223 179.808 177.584 0.001 0.000 1.181 22 A CA 1.795 53.831 52.037 -0.001 0.000 0.623 22 A CB -0.531 18.469 19.000 0.001 0.000 0.818 22 A HN 0.511 nan 8.150 nan 0.000 0.443 23 L N -0.901 120.322 121.223 0.001 0.000 2.046 23 L HA -0.191 4.135 4.340 -0.022 0.000 0.208 23 L C 3.106 179.977 176.870 0.002 0.000 1.077 23 L CA 1.086 55.928 54.840 0.003 0.000 0.747 23 L CB -0.676 41.384 42.059 0.002 0.000 0.896 23 L HN 0.439 nan 8.230 nan 0.000 0.432 24 A N 0.031 122.850 122.820 -0.001 0.000 1.933 24 A HA -0.177 4.130 4.320 -0.022 0.000 0.218 24 A C 2.336 179.920 177.584 -0.001 0.000 1.175 24 A CA 1.283 53.319 52.037 -0.002 0.000 0.628 24 A CB -0.395 18.602 19.000 -0.005 0.000 0.814 24 A HN 0.303 nan 8.150 nan 0.000 0.444 25 R N 0.002 120.501 120.500 -0.001 0.000 2.189 25 R HA 0.069 4.396 4.340 -0.022 0.000 0.218 25 R C 1.063 177.362 176.300 -0.001 0.000 1.074 25 R CA 0.752 56.851 56.100 -0.002 0.000 0.991 25 R CB -0.951 29.347 30.300 -0.002 0.000 0.883 25 R HN 0.429 nan 8.270 nan 0.000 0.457 26 A N 1.724 124.544 122.820 0.001 0.000 2.535 26 A HA 0.293 4.600 4.320 -0.022 0.000 0.290 26 A C 1.251 178.835 177.584 -0.001 0.000 1.270 26 A CA 0.508 52.546 52.037 0.000 0.000 0.937 26 A CB -0.076 18.926 19.000 0.003 0.000 1.096 26 A HN 0.343 nan 8.150 nan 0.000 0.534 27 A N 2.423 125.241 122.820 -0.004 0.000 2.235 27 A HA 0.065 4.371 4.320 -0.022 0.000 0.208 27 A C 1.250 178.828 177.584 -0.009 0.000 1.172 27 A CA 1.054 53.088 52.037 -0.004 0.000 0.786 27 A CB -0.165 18.833 19.000 -0.004 0.000 0.804 27 A HN 0.784 nan 8.150 nan 0.000 0.479 28 D N -1.460 118.932 120.400 -0.013 0.000 2.349 28 D HA 0.117 4.744 4.640 -0.022 0.000 0.214 28 D C 0.198 176.479 176.300 -0.031 0.000 1.063 28 D CA -0.099 53.886 54.000 -0.025 0.000 0.847 28 D CB -0.780 40.002 40.800 -0.030 0.000 0.933 28 D HN 0.248 nan 8.370 nan 0.000 0.513 29 C N 0.364 119.656 119.300 -0.013 0.000 2.634 29 C HA 0.611 5.058 4.460 -0.022 0.000 0.313 29 C C -0.231 174.767 174.990 0.014 0.000 1.198 29 C CA -1.119 57.898 59.018 -0.001 0.000 1.605 29 C CB 1.915 29.661 27.740 0.011 0.000 2.196 29 C HN 0.277 nan 8.230 nan 0.000 0.486 30 E N 1.204 121.423 120.200 0.031 0.000 2.145 30 E HA 0.548 4.885 4.350 -0.022 0.000 0.270 30 E C -1.399 175.237 176.600 0.059 0.000 0.906 30 E CA -0.233 56.192 56.400 0.042 0.000 0.761 30 E CB 1.069 30.798 29.700 0.048 0.000 1.116 30 E HN 0.541 nan 8.360 nan 0.000 0.408 31 V N 4.914 124.856 119.914 0.047 0.000 2.364 31 V HA 0.207 4.313 4.120 -0.022 0.000 0.272 31 V C -0.007 176.122 176.094 0.057 0.000 1.036 31 V CA -0.473 61.856 62.300 0.048 0.000 0.880 31 V CB 1.022 32.856 31.823 0.019 0.000 0.991 31 V HN 0.733 nan 8.190 nan 0.000 0.460 32 E N 4.928 125.188 120.200 0.099 0.000 2.179 32 E HA 0.645 4.981 4.350 -0.022 0.000 0.275 32 E C -0.753 175.851 176.600 0.007 0.000 0.945 32 E CA -0.658 55.825 56.400 0.139 0.000 0.792 32 E CB 1.847 31.708 29.700 0.269 0.000 1.125 32 E HN 0.704 nan 8.360 nan 0.000 0.397 33 Q N 3.988 123.770 119.800 -0.030 0.000 2.379 33 Q HA 0.194 4.521 4.340 -0.022 0.000 0.278 33 Q C -1.790 174.184 176.000 -0.045 0.000 1.068 33 Q CA -0.919 54.759 55.803 -0.208 0.000 0.816 33 Q CB 1.286 29.955 28.738 -0.114 0.000 1.387 33 Q HN 0.835 nan 8.270 nan 0.000 0.413 34 W N 6.061 127.160 121.300 -0.336 0.000 2.497 34 W HA 0.176 4.823 4.660 -0.021 0.000 0.354 34 W C -1.117 175.358 176.519 -0.073 0.000 1.111 34 W CA -0.323 56.966 57.345 -0.093 0.000 1.510 34 W CB 0.662 30.100 29.460 -0.037 0.000 1.466 34 W HN 0.687 nan 8.180 nan 0.000 0.409 35 D N 5.132 125.357 120.400 -0.292 0.000 2.600 35 D HA 0.028 4.654 4.640 -0.022 0.000 0.226 35 D C 0.021 176.057 176.300 -0.439 0.000 1.119 35 D CA 0.749 54.577 54.000 -0.287 0.000 1.051 35 D CB 0.663 41.336 40.800 -0.212 0.000 1.106 35 D HN 0.167 nan 8.370 nan 0.000 0.491 36 S N 0.429 115.897 115.700 -0.386 0.000 2.565 36 S HA 0.113 4.569 4.470 -0.022 0.000 0.274 36 S C -0.405 174.143 174.600 -0.087 0.000 1.144 36 S CA -0.700 57.307 58.200 -0.322 0.000 0.849 36 S CB 1.587 64.435 63.200 -0.585 0.000 1.103 36 S HN -0.029 nan 8.310 nan 0.000 0.455 37 D N 1.194 121.572 120.400 -0.036 0.000 2.349 37 D HA 0.184 4.810 4.640 -0.022 0.000 0.215 37 D C 0.035 176.381 176.300 0.076 0.000 1.016 37 D CA 0.589 54.603 54.000 0.023 0.000 0.870 37 D CB 0.290 41.095 40.800 0.007 0.000 0.917 37 D HN 0.438 nan 8.370 nan 0.000 0.524 38 E N 1.451 121.723 120.200 0.121 0.000 2.283 38 E HA 0.258 4.595 4.350 -0.022 0.000 0.271 38 E C -2.249 174.549 176.600 0.330 0.000 1.031 38 E CA -2.270 54.242 56.400 0.187 0.000 0.868 38 E CB 0.856 30.663 29.700 0.179 0.000 1.094 38 E HN 0.018 nan 8.360 nan 0.000 0.401 39 P HA 0.078 nan 4.420 nan 0.000 0.268 39 P C 0.135 177.478 177.300 0.070 0.000 1.204 39 P CA 0.022 63.197 63.100 0.126 0.000 0.768 39 P CB 0.612 32.344 31.700 0.053 0.000 0.842 40 I N 5.004 125.432 120.570 -0.236 0.000 2.496 40 I HA 0.181 4.338 4.170 -0.022 0.000 0.285 40 I C -2.028 173.842 176.117 -0.412 0.000 1.080 40 I CA -2.463 58.343 61.300 -0.824 0.000 1.404 40 I CB 0.705 37.967 38.000 -1.231 0.000 1.403 40 I HN 0.229 nan 8.210 nan 0.000 0.539 41 P HA 0.071 nan 4.420 nan 0.000 0.269 41 P C 0.124 177.313 177.300 -0.184 0.000 1.215 41 P CA -0.157 62.838 63.100 -0.174 0.000 0.780 41 P CB 0.752 32.391 31.700 -0.103 0.000 0.898 42 A N 3.187 125.947 122.820 -0.102 0.000 1.908 42 A HA -0.258 4.049 4.320 -0.022 0.000 0.218 42 A C 1.921 179.443 177.584 -0.103 0.000 1.181 42 A CA 2.333 54.321 52.037 -0.082 0.000 0.627 42 A CB -1.080 17.901 19.000 -0.033 0.000 0.818 42 A HN 0.714 nan 8.150 nan 0.000 0.445 43 K N -0.869 119.477 120.400 -0.090 0.000 2.155 43 K HA -0.066 4.240 4.320 -0.022 0.000 0.203 43 K C 1.437 177.967 176.600 -0.116 0.000 1.052 43 K CA 1.487 57.723 56.287 -0.085 0.000 0.948 43 K CB -0.082 32.387 32.500 -0.052 0.000 0.728 43 K HN 0.252 nan 8.250 nan 0.000 0.448 44 E N 0.937 121.041 120.200 -0.160 0.000 2.152 44 E HA -0.118 4.219 4.350 -0.022 0.000 0.192 44 E C 1.926 178.368 176.600 -0.264 0.000 0.983 44 E CA 0.683 56.960 56.400 -0.205 0.000 0.818 44 E CB -0.294 29.200 29.700 -0.343 0.000 0.758 44 E HN 0.303 nan 8.360 nan 0.000 0.467 45 L N 1.853 122.913 121.223 -0.271 0.000 1.994 45 L HA -0.170 4.156 4.340 -0.022 0.000 0.208 45 L C 1.943 178.639 176.870 -0.290 0.000 1.071 45 L CA 1.885 56.572 54.840 -0.254 0.000 0.745 45 L CB -0.489 41.480 42.059 -0.150 0.000 0.892 45 L HN 0.030 nan 8.230 nan 0.000 0.431 46 E N -0.695 119.387 120.200 -0.197 0.000 2.097 46 E HA -0.300 4.037 4.350 -0.022 0.000 0.196 46 E C 2.350 178.834 176.600 -0.194 0.000 1.000 46 E CA 1.381 57.679 56.400 -0.169 0.000 0.804 46 E CB -0.274 29.358 29.700 -0.113 0.000 0.740 46 E HN 0.434 nan 8.360 nan 0.000 0.454 47 R N 0.134 120.520 120.500 -0.189 0.000 2.073 47 R HA -0.124 4.202 4.340 -0.022 0.000 0.234 47 R C 2.402 178.547 176.300 -0.259 0.000 1.134 47 R CA 1.576 57.575 56.100 -0.168 0.000 0.952 47 R CB -0.369 29.867 30.300 -0.105 0.000 0.850 47 R HN 0.221 nan 8.270 nan 0.000 0.433 48 G N -0.220 108.295 108.800 -0.476 0.000 2.430 48 G HA2 -0.148 3.799 3.960 -0.022 0.000 0.216 48 G HA3 -0.148 3.799 3.960 -0.022 0.000 0.216 48 G C 1.297 175.641 174.900 -0.927 0.000 1.146 48 G CA 0.724 45.304 45.100 -0.866 0.000 0.793 48 G HN 0.356 nan 8.290 nan 0.000 0.537 49 V N -1.335 118.148 119.914 -0.718 0.000 3.217 49 V HA 0.521 4.627 4.120 -0.022 0.000 0.264 49 V C 1.544 177.514 176.094 -0.206 0.000 1.135 49 V CA 0.083 62.158 62.300 -0.376 0.000 1.142 49 V CB -0.974 30.710 31.823 -0.232 0.000 0.754 49 V HN 0.391 nan 8.190 nan 0.000 0.484 50 A N 1.340 124.041 122.820 -0.198 0.000 2.540 50 A HA 0.422 4.729 4.320 -0.022 0.000 0.264 50 A C 1.651 179.176 177.584 -0.098 0.000 1.080 50 A CA 0.804 52.765 52.037 -0.127 0.000 0.776 50 A CB -1.353 17.582 19.000 -0.107 0.000 1.011 50 A HN 2.118 nan 8.150 nan 0.000 0.514 51 G N 1.254 109.993 108.800 -0.102 0.000 2.198 51 G HA2 0.134 4.080 3.960 -0.022 0.000 0.260 51 G HA3 0.134 4.080 3.960 -0.022 0.000 0.260 51 G C 0.476 175.297 174.900 -0.132 0.000 1.025 51 G CA 0.489 45.518 45.100 -0.117 0.000 0.769 51 G HN 2.192 nan 8.290 nan 0.000 0.507 52 A N -0.357 122.404 122.820 -0.100 0.000 2.354 52 A HA 0.668 4.975 4.320 -0.022 0.000 0.269 52 A C 1.113 178.633 177.584 -0.106 0.000 1.109 52 A CA 0.213 52.234 52.037 -0.026 0.000 0.800 52 A CB 0.294 19.320 19.000 0.044 0.000 1.045 52 A HN 0.467 nan 8.150 nan 0.000 0.489 53 H N 1.904 120.995 119.070 0.035 0.000 2.448 53 H HA 0.100 4.641 4.556 -0.025 0.000 0.292 53 H C 1.113 176.461 175.328 0.034 0.000 1.035 53 H CA 1.280 57.345 56.048 0.028 0.000 1.349 53 H CB 0.543 30.320 29.762 0.026 0.000 1.425 53 H HN 0.711 nan 8.280 nan 0.000 0.539 54 G N 0.321 109.216 108.800 0.158 0.000 2.620 54 G HA2 0.485 4.432 3.960 -0.022 0.000 0.301 54 G HA3 0.485 4.432 3.960 -0.022 0.000 0.301 54 G C -1.578 173.395 174.900 0.122 0.000 1.347 54 G CA -0.532 44.637 45.100 0.115 0.000 0.971 54 G HN 0.090 nan 8.290 nan 0.000 0.488 55 L N 2.172 123.458 121.223 0.106 0.000 2.356 55 L HA 0.653 4.980 4.340 -0.022 0.000 0.277 55 L C -1.113 175.819 176.870 0.104 0.000 0.996 55 L CA -0.983 53.936 54.840 0.133 0.000 0.822 55 L CB 1.760 43.888 42.059 0.116 0.000 1.256 55 L HN 0.446 nan 8.230 nan 0.000 0.413 56 L N 6.110 127.388 121.223 0.092 0.000 2.294 56 L HA 0.498 4.825 4.340 -0.022 0.000 0.283 56 L C -0.295 176.610 176.870 0.058 0.000 1.015 56 L CA -0.358 54.519 54.840 0.060 0.000 0.831 56 L CB 0.931 43.005 42.059 0.026 0.000 1.217 56 L HN 0.858 nan 8.230 nan 0.000 0.420 57 C N 2.857 122.206 119.300 0.082 0.000 3.119 57 C HA 0.838 5.284 4.460 -0.022 0.000 0.359 57 C C -0.646 174.385 174.990 0.067 0.000 1.486 57 C CA -0.955 58.116 59.018 0.088 0.000 1.556 57 C CB 1.358 29.181 27.740 0.138 0.000 2.063 57 C HN 0.624 nan 8.230 nan 0.000 0.454 58 L N 0.090 121.324 121.223 0.019 0.000 2.303 58 L HA 0.562 4.889 4.340 -0.022 0.000 0.256 58 L C 1.017 177.703 176.870 -0.306 0.000 1.034 58 L CA -0.566 54.225 54.840 -0.081 0.000 0.832 58 L CB 1.580 43.595 42.059 -0.074 0.000 1.403 58 L HN 0.929 nan 8.230 nan 0.000 0.419 59 L N -0.985 119.975 121.223 -0.440 0.000 2.362 59 L HA 0.038 4.364 4.340 -0.022 0.000 0.219 59 L C 1.443 177.967 176.870 -0.577 0.000 1.134 59 L CA 1.754 56.103 54.840 -0.818 0.000 0.807 59 L CB -1.008 40.819 42.059 -0.387 0.000 0.927 59 L HN 0.623 nan 8.230 nan 0.000 0.447 60 S N -2.884 112.642 115.700 -0.291 0.000 2.540 60 S HA 0.198 4.655 4.470 -0.022 0.000 0.218 60 S C 0.266 174.843 174.600 -0.040 0.000 0.977 60 S CA -0.572 57.554 58.200 -0.123 0.000 0.918 60 S CB -0.494 62.653 63.200 -0.089 0.000 0.806 60 S HN 0.360 nan 8.310 nan 0.000 0.496 61 D N 2.638 123.018 120.400 -0.034 0.000 2.295 61 D HA 0.083 4.710 4.640 -0.022 0.000 0.248 61 D C -0.638 175.782 176.300 0.199 0.000 1.154 61 D CA 0.071 54.112 54.000 0.069 0.000 0.857 61 D CB 0.437 41.279 40.800 0.070 0.000 1.117 61 D HN 0.411 nan 8.370 nan 0.000 0.468 62 H N 2.709 121.815 119.070 0.061 0.000 3.067 62 H HA 0.185 4.728 4.556 -0.021 0.000 0.265 62 H C -0.537 174.823 175.328 0.053 0.000 1.234 62 H CA -0.507 55.587 56.048 0.076 0.000 1.452 62 H CB 0.447 30.233 29.762 0.039 0.000 1.527 62 H HN 0.033 nan 8.280 nan 0.000 0.486 63 V N 7.260 127.097 119.914 -0.128 0.000 2.162 63 V HA -0.012 4.094 4.120 -0.022 0.000 0.255 63 V C 0.090 176.011 176.094 -0.290 0.000 1.304 63 V CA -0.459 61.750 62.300 -0.153 0.000 1.198 63 V CB -0.218 31.574 31.823 -0.053 0.000 1.333 63 V HN 0.753 nan 8.190 nan 0.000 0.493 64 D N 1.763 121.927 120.400 -0.394 0.000 2.564 64 D HA 0.198 4.824 4.640 -0.022 0.000 0.273 64 D C 1.231 177.423 176.300 -0.180 0.000 1.192 64 D CA -0.926 52.855 54.000 -0.365 0.000 1.080 64 D CB 1.028 41.539 40.800 -0.481 0.000 1.160 64 D HN 0.033 nan 8.370 nan 0.000 0.607 65 K N -0.492 119.834 120.400 -0.123 0.000 2.032 65 K HA -0.204 4.102 4.320 -0.022 0.000 0.209 65 K C 2.046 178.602 176.600 -0.074 0.000 1.048 65 K CA 1.317 57.556 56.287 -0.081 0.000 0.927 65 K CB -0.015 32.452 32.500 -0.055 0.000 0.712 65 K HN 0.313 nan 8.250 nan 0.000 0.441 66 R N 0.397 120.855 120.500 -0.070 0.000 2.133 66 R HA -0.215 4.112 4.340 -0.022 0.000 0.245 66 R C 2.503 178.759 176.300 -0.073 0.000 1.137 66 R CA 2.224 58.287 56.100 -0.061 0.000 0.947 66 R CB -0.892 29.380 30.300 -0.046 0.000 0.865 66 R HN 0.455 nan 8.270 nan 0.000 0.437 67 I N -0.695 119.821 120.570 -0.090 0.000 2.617 67 I HA -0.078 4.079 4.170 -0.022 0.000 0.256 67 I C 1.706 177.772 176.117 -0.084 0.000 1.167 67 I CA 1.278 62.523 61.300 -0.090 0.000 1.469 67 I CB -0.061 37.885 38.000 -0.090 0.000 1.098 67 I HN 0.023 nan 8.210 nan 0.000 0.436 68 L N 0.661 121.835 121.223 -0.081 0.000 2.093 68 L HA -0.119 4.208 4.340 -0.022 0.000 0.208 68 L C 2.096 178.927 176.870 -0.065 0.000 1.085 68 L CA 1.157 55.955 54.840 -0.070 0.000 0.755 68 L CB -0.949 41.069 42.059 -0.067 0.000 0.904 68 L HN 0.246 nan 8.230 nan 0.000 0.435 69 D N 0.434 120.796 120.400 -0.063 0.000 2.097 69 D HA -0.120 4.507 4.640 -0.022 0.000 0.197 69 D C 2.305 178.567 176.300 -0.062 0.000 0.984 69 D CA 1.468 55.434 54.000 -0.057 0.000 0.826 69 D CB -0.100 40.670 40.800 -0.049 0.000 0.973 69 D HN 0.255 nan 8.370 nan 0.000 0.460 70 A N 0.930 123.707 122.820 -0.071 0.000 1.986 70 A HA -0.123 4.184 4.320 -0.022 0.000 0.220 70 A C 2.253 179.782 177.584 -0.091 0.000 1.171 70 A CA 2.295 54.283 52.037 -0.082 0.000 0.640 70 A CB -0.590 18.353 19.000 -0.095 0.000 0.811 70 A HN 0.252 nan 8.150 nan 0.000 0.451 71 A N -1.534 121.231 122.820 -0.091 0.000 1.930 71 A HA 0.424 4.730 4.320 -0.022 0.000 0.215 71 A C 1.836 179.366 177.584 -0.090 0.000 1.176 71 A CA 1.644 53.624 52.037 -0.094 0.000 0.632 71 A CB -1.117 17.834 19.000 -0.082 0.000 0.819 71 A HN 2.183 nan 8.150 nan 0.000 0.445 72 G N -2.345 106.409 108.800 -0.076 0.000 2.681 72 G HA2 0.174 4.120 3.960 -0.022 0.000 0.220 72 G HA3 0.174 4.120 3.960 -0.022 0.000 0.220 72 G C 0.856 175.712 174.900 -0.073 0.000 1.353 72 G CA 0.268 45.326 45.100 -0.070 0.000 0.872 72 G HN 1.457 nan 8.290 nan 0.000 0.557 73 A N -0.548 122.232 122.820 -0.067 0.000 2.209 73 A HA 0.093 4.400 4.320 -0.022 0.000 0.212 73 A C 2.080 179.617 177.584 -0.078 0.000 1.158 73 A CA 2.023 54.026 52.037 -0.058 0.000 0.742 73 A CB -0.438 18.539 19.000 -0.040 0.000 0.790 73 A HN 0.662 nan 8.150 nan 0.000 0.472 74 N N -0.212 118.402 118.700 -0.143 0.000 2.188 74 N HA -0.060 4.667 4.740 -0.022 0.000 0.184 74 N C 0.499 175.892 175.510 -0.194 0.000 1.018 74 N CA 0.366 53.252 53.050 -0.274 0.000 0.858 74 N CB -0.561 37.587 38.487 -0.565 0.000 0.989 74 N HN 0.437 nan 8.380 nan 0.000 0.426 75 L N 2.222 123.371 121.223 -0.124 0.000 2.534 75 L HA -0.033 4.293 4.340 -0.022 0.000 0.271 75 L C 1.262 178.127 176.870 -0.009 0.000 1.178 75 L CA 0.620 55.428 54.840 -0.053 0.000 0.907 75 L CB 0.353 42.385 42.059 -0.045 0.000 1.164 75 L HN 0.263 nan 8.230 nan 0.000 0.482 76 K N 3.712 124.131 120.400 0.032 0.000 2.474 76 K HA 0.293 4.599 4.320 -0.022 0.000 0.204 76 K C -0.309 176.312 176.600 0.036 0.000 1.220 76 K CA -0.122 56.188 56.287 0.040 0.000 0.966 76 K CB 0.732 33.274 32.500 0.071 0.000 1.049 76 K HN 0.342 nan 8.250 nan 0.000 0.554 77 V N 1.865 121.805 119.914 0.043 0.000 2.777 77 V HA 0.471 4.578 4.120 -0.022 0.000 0.306 77 V C -1.973 174.147 176.094 0.044 0.000 1.112 77 V CA -0.841 61.483 62.300 0.040 0.000 0.917 77 V CB 1.921 33.772 31.823 0.047 0.000 1.018 77 V HN 0.243 nan 8.190 nan 0.000 0.426 78 I N 5.337 125.928 120.570 0.035 0.000 2.382 78 I HA 0.429 4.585 4.170 -0.022 0.000 0.285 78 I C 0.029 176.179 176.117 0.055 0.000 1.007 78 I CA -0.124 61.200 61.300 0.041 0.000 1.142 78 I CB 1.927 39.936 38.000 0.016 0.000 1.289 78 I HN 0.597 nan 8.210 nan 0.000 0.453 79 S N 4.600 120.343 115.700 0.071 0.000 2.423 79 S HA 0.324 4.781 4.470 -0.022 0.000 0.317 79 S C -0.200 174.461 174.600 0.102 0.000 1.065 79 S CA -0.332 57.918 58.200 0.083 0.000 1.111 79 S CB 0.599 63.840 63.200 0.069 0.000 0.968 79 S HN 0.613 nan 8.310 nan 0.000 0.474 80 T N 4.849 119.485 114.554 0.137 0.000 2.837 80 T HA 0.359 4.696 4.350 -0.022 0.000 0.285 80 T C 0.327 175.111 174.700 0.140 0.000 0.984 80 T CA -0.532 61.674 62.100 0.177 0.000 1.049 80 T CB 0.504 69.547 68.868 0.291 0.000 0.947 80 T HN 0.741 nan 8.240 nan 0.000 0.472 81 M N 5.451 125.105 119.600 0.089 0.000 3.690 81 M HA 0.274 4.741 4.480 -0.022 0.000 0.209 81 M C -0.509 175.814 176.300 0.038 0.000 1.403 81 M CA -0.083 55.246 55.300 0.048 0.000 1.621 81 M CB -1.108 31.504 32.600 0.019 0.000 1.056 81 M HN 0.772 nan 8.290 nan 0.000 0.593 82 S N -0.929 114.821 115.700 0.083 0.000 2.597 82 S HA 0.223 4.679 4.470 -0.022 0.000 0.274 82 S C -0.380 174.319 174.600 0.164 0.000 1.132 82 S CA -0.909 57.345 58.200 0.091 0.000 0.835 82 S CB 1.535 64.782 63.200 0.079 0.000 1.092 82 S HN 0.116 nan 8.310 nan 0.000 0.457 83 V N 1.399 121.406 119.914 0.155 0.000 2.825 83 V HA 0.370 4.477 4.120 -0.022 0.000 0.246 83 V C 1.383 177.679 176.094 0.336 0.000 1.068 83 V CA 1.508 63.953 62.300 0.243 0.000 1.088 83 V CB -0.498 31.391 31.823 0.110 0.000 0.733 83 V HN 1.257 nan 8.190 nan 0.000 0.468 84 G N -0.201 108.738 108.800 0.231 0.000 2.491 84 G HA2 0.291 4.237 3.960 -0.022 0.000 0.238 84 G HA3 0.291 4.237 3.960 -0.022 0.000 0.238 84 G C -0.043 175.015 174.900 0.263 0.000 1.277 84 G CA 0.190 45.420 45.100 0.217 0.000 0.851 84 G HN 0.335 nan 8.290 nan 0.000 0.573 85 I N -0.050 120.612 120.570 0.152 0.000 4.541 85 I HA 0.133 4.289 4.170 -0.022 0.000 0.337 85 I C 1.567 177.633 176.117 -0.085 0.000 1.338 85 I CA -0.085 61.202 61.300 -0.021 0.000 1.244 85 I CB 0.488 38.413 38.000 -0.126 0.000 1.417 85 I HN 0.633 nan 8.210 nan 0.000 0.501 86 D N 0.400 120.852 120.400 0.086 0.000 2.371 86 D HA -0.209 4.418 4.640 -0.022 0.000 0.221 86 D C 1.317 177.685 176.300 0.114 0.000 0.986 86 D CA 0.876 54.921 54.000 0.075 0.000 0.899 86 D CB -0.421 40.436 40.800 0.095 0.000 0.902 86 D HN 0.555 nan 8.370 nan 0.000 0.530 87 H N -0.003 119.120 119.070 0.089 0.000 2.539 87 H HA 0.284 4.831 4.556 -0.014 0.000 0.267 87 H C 0.382 175.773 175.328 0.105 0.000 0.982 87 H CA -0.295 55.850 56.048 0.161 0.000 1.146 87 H CB -0.113 29.728 29.762 0.131 0.000 1.382 87 H HN 0.116 nan 8.280 nan 0.000 0.577 88 L N 1.133 122.183 121.223 -0.287 0.000 2.329 88 L HA 0.549 4.876 4.340 -0.022 0.000 0.279 88 L C 0.230 177.012 176.870 -0.147 0.000 1.014 88 L CA -1.172 53.506 54.840 -0.270 0.000 0.814 88 L CB 1.943 43.792 42.059 -0.349 0.000 1.257 88 L HN 0.055 nan 8.230 nan 0.000 0.424 89 A N 2.906 125.643 122.820 -0.139 0.000 2.990 89 A HA 0.224 4.530 4.320 -0.022 0.000 0.282 89 A C 1.072 178.604 177.584 -0.085 0.000 1.688 89 A CA -0.361 51.617 52.037 -0.099 0.000 1.391 89 A CB -0.287 18.648 19.000 -0.108 0.000 1.112 89 A HN 0.663 nan 8.150 nan 0.000 0.588 90 L N 1.366 122.539 121.223 -0.083 0.000 2.012 90 L HA -0.194 4.132 4.340 -0.022 0.000 0.210 90 L C 2.549 179.384 176.870 -0.059 0.000 1.073 90 L CA 2.547 57.340 54.840 -0.079 0.000 0.748 90 L CB -0.862 41.148 42.059 -0.082 0.000 0.891 90 L HN 0.829 nan 8.230 nan 0.000 0.431 91 D N -0.770 119.601 120.400 -0.047 0.000 2.116 91 D HA -0.279 4.347 4.640 -0.022 0.000 0.193 91 D C 1.937 178.214 176.300 -0.038 0.000 0.998 91 D CA 1.580 55.557 54.000 -0.037 0.000 0.836 91 D CB -0.370 40.412 40.800 -0.029 0.000 0.951 91 D HN 0.342 nan 8.370 nan 0.000 0.449 92 E N 0.176 120.350 120.200 -0.044 0.000 2.152 92 E HA 0.011 4.347 4.350 -0.022 0.000 0.192 92 E C 2.271 178.844 176.600 -0.045 0.000 0.983 92 E CA 0.499 56.873 56.400 -0.044 0.000 0.818 92 E CB -0.372 29.298 29.700 -0.050 0.000 0.758 92 E HN 0.459 nan 8.360 nan 0.000 0.467 93 I N 0.173 120.711 120.570 -0.053 0.000 2.252 93 I HA -0.231 3.926 4.170 -0.022 0.000 0.245 93 I C 2.394 178.487 176.117 -0.041 0.000 1.102 93 I CA 1.067 62.337 61.300 -0.051 0.000 1.385 93 I CB -0.185 37.776 38.000 -0.064 0.000 1.064 93 I HN 0.094 nan 8.210 nan 0.000 0.414 94 K N 1.524 121.900 120.400 -0.041 0.000 1.991 94 K HA -0.281 4.026 4.320 -0.022 0.000 0.212 94 K C 2.218 178.802 176.600 -0.026 0.000 1.049 94 K CA 1.845 58.112 56.287 -0.033 0.000 0.932 94 K CB -0.147 32.333 32.500 -0.034 0.000 0.717 94 K HN 0.009 nan 8.250 nan 0.000 0.441 95 K N 0.409 120.793 120.400 -0.027 0.000 2.107 95 K HA -0.217 4.089 4.320 -0.022 0.000 0.211 95 K C 1.819 178.407 176.600 -0.021 0.000 1.049 95 K CA 1.999 58.272 56.287 -0.023 0.000 0.927 95 K CB -0.015 32.470 32.500 -0.024 0.000 0.714 95 K HN 0.189 nan 8.250 nan 0.000 0.452 96 R N -1.266 119.219 120.500 -0.024 0.000 2.297 96 R HA 0.088 4.414 4.340 -0.022 0.000 0.197 96 R C 1.073 177.363 176.300 -0.017 0.000 0.943 96 R CA 0.529 56.616 56.100 -0.022 0.000 1.038 96 R CB 0.363 30.647 30.300 -0.027 0.000 0.957 96 R HN 0.461 nan 8.270 nan 0.000 0.484 97 G N 1.559 110.349 108.800 -0.016 0.000 2.143 97 G HA2 -0.280 3.666 3.960 -0.022 0.000 0.248 97 G HA3 -0.280 3.666 3.960 -0.022 0.000 0.248 97 G C 0.105 175.001 174.900 -0.007 0.000 0.991 97 G CA -0.184 44.910 45.100 -0.010 0.000 0.689 97 G HN 0.234 nan 8.290 nan 0.000 0.522 98 I N 0.933 121.496 120.570 -0.012 0.000 2.474 98 I HA 0.311 4.468 4.170 -0.022 0.000 0.287 98 I C 1.289 177.402 176.117 -0.007 0.000 1.048 98 I CA -0.517 60.778 61.300 -0.007 0.000 1.383 98 I CB 0.626 38.617 38.000 -0.015 0.000 1.412 98 I HN 0.041 nan 8.210 nan 0.000 0.531 99 R N 4.509 125.011 120.500 0.005 0.000 2.459 99 R HA 0.589 4.915 4.340 -0.022 0.000 0.281 99 R C -1.013 175.291 176.300 0.008 0.000 1.050 99 R CA -0.697 55.407 56.100 0.007 0.000 1.055 99 R CB 1.488 31.799 30.300 0.019 0.000 1.045 99 R HN 0.338 nan 8.270 nan 0.000 0.495 100 V N 1.189 121.105 119.914 0.004 0.000 2.540 100 V HA 0.478 4.584 4.120 -0.022 0.000 0.302 100 V C 0.303 176.430 176.094 0.055 0.000 1.035 100 V CA -0.718 61.585 62.300 0.005 0.000 0.873 100 V CB 1.947 33.739 31.823 -0.052 0.000 0.992 100 V HN 0.957 nan 8.190 nan 0.000 0.428 101 G N 3.478 112.334 108.800 0.094 0.000 2.416 101 G HA2 0.714 4.661 3.960 -0.022 0.000 0.329 101 G HA3 0.714 4.661 3.960 -0.022 0.000 0.329 101 G C -1.346 173.711 174.900 0.262 0.000 1.173 101 G CA -0.354 44.846 45.100 0.167 0.000 0.929 101 G HN 0.745 nan 8.290 nan 0.000 0.475 102 Y N -1.265 119.051 120.300 0.027 0.000 2.876 102 Y HA 0.795 5.342 4.550 -0.005 0.000 0.317 102 Y C 0.040 175.960 175.900 0.032 0.000 1.369 102 Y CA -1.643 56.480 58.100 0.038 0.000 1.101 102 Y CB 1.075 39.560 38.460 0.041 0.000 1.346 102 Y HN 0.571 nan 8.280 nan 0.000 0.505 103 T N -0.086 114.369 114.554 -0.165 0.000 3.514 103 T HA 0.468 4.804 4.350 -0.022 0.000 0.259 103 T C -2.919 171.603 174.700 -0.297 0.000 1.466 103 T CA -1.603 60.364 62.100 -0.221 0.000 1.562 103 T CB 0.111 68.940 68.868 -0.065 0.000 0.924 103 T HN 0.535 nan 8.240 nan 0.000 0.678 104 P HA 0.304 nan 4.420 nan 0.000 0.274 104 P C 0.089 177.284 177.300 -0.176 0.000 1.256 104 P CA 0.258 63.161 63.100 -0.328 0.000 0.795 104 P CB 0.823 32.271 31.700 -0.420 0.000 1.038 105 D N -1.954 118.387 120.400 -0.098 0.000 3.737 105 D HA -0.197 4.429 4.640 -0.022 0.000 0.202 105 D C 1.682 177.954 176.300 -0.047 0.000 1.425 105 D CA 1.660 55.624 54.000 -0.060 0.000 2.310 105 D CB -1.871 38.893 40.800 -0.060 0.000 1.268 105 D HN 0.156 nan 8.370 nan 0.000 0.410 106 V N 1.840 121.719 119.914 -0.058 0.000 2.453 106 V HA -0.200 3.906 4.120 -0.022 0.000 0.252 106 V C 2.150 178.227 176.094 -0.029 0.000 1.068 106 V CA 2.234 64.508 62.300 -0.042 0.000 1.070 106 V CB -0.443 31.349 31.823 -0.052 0.000 0.664 106 V HN 0.462 nan 8.190 nan 0.000 0.461 107 L N -4.283 116.922 121.223 -0.030 0.000 2.858 107 L HA 0.236 4.562 4.340 -0.022 0.000 0.251 107 L C 1.773 178.637 176.870 -0.011 0.000 1.149 107 L CA 0.373 55.204 54.840 -0.016 0.000 0.955 107 L CB -0.372 41.680 42.059 -0.012 0.000 1.289 107 L HN 0.094 nan 8.230 nan 0.000 0.542 108 T N 0.875 115.420 114.554 -0.015 0.000 2.652 108 T HA -0.154 4.182 4.350 -0.022 0.000 0.267 108 T C 1.260 175.954 174.700 -0.010 0.000 1.039 108 T CA 2.263 64.357 62.100 -0.010 0.000 1.153 108 T CB -0.135 68.726 68.868 -0.011 0.000 0.863 108 T HN 0.402 nan 8.240 nan 0.000 0.428 109 D N 0.686 121.082 120.400 -0.008 0.000 2.097 109 D HA -0.041 4.586 4.640 -0.022 0.000 0.197 109 D C 2.419 178.714 176.300 -0.007 0.000 0.984 109 D CA 1.157 55.153 54.000 -0.006 0.000 0.826 109 D CB -0.814 39.984 40.800 -0.002 0.000 0.973 109 D HN 0.277 nan 8.370 nan 0.000 0.460 110 T N 0.243 114.793 114.554 -0.007 0.000 2.737 110 T HA -0.132 4.204 4.350 -0.022 0.000 0.269 110 T C 1.915 176.608 174.700 -0.011 0.000 1.040 110 T CA 1.774 63.868 62.100 -0.009 0.000 1.142 110 T CB -0.405 68.458 68.868 -0.010 0.000 0.861 110 T HN 0.170 nan 8.240 nan 0.000 0.456 111 T N 1.522 116.070 114.554 -0.009 0.000 2.896 111 T HA 0.138 4.475 4.350 -0.022 0.000 0.263 111 T C 2.412 177.098 174.700 -0.023 0.000 1.050 111 T CA 0.880 62.974 62.100 -0.009 0.000 1.140 111 T CB -0.407 68.462 68.868 0.001 0.000 0.877 111 T HN 0.414 nan 8.240 nan 0.000 0.457 112 A N 1.517 124.322 122.820 -0.025 0.000 1.902 112 A HA -0.133 4.174 4.320 -0.022 0.000 0.217 112 A C 2.170 179.729 177.584 -0.041 0.000 1.181 112 A CA 1.933 53.946 52.037 -0.039 0.000 0.623 112 A CB -0.601 18.378 19.000 -0.035 0.000 0.818 112 A HN 0.554 nan 8.150 nan 0.000 0.443 113 E N -0.625 119.559 120.200 -0.026 0.000 2.077 113 E HA -0.189 4.148 4.350 -0.022 0.000 0.193 113 E C 1.868 178.449 176.600 -0.032 0.000 0.989 113 E CA 1.348 57.736 56.400 -0.021 0.000 0.800 113 E CB -0.215 29.480 29.700 -0.009 0.000 0.746 113 E HN 0.510 nan 8.360 nan 0.000 0.452 114 L N 0.169 121.373 121.223 -0.032 0.000 2.056 114 L HA -0.022 4.304 4.340 -0.022 0.000 0.207 114 L C 2.207 179.046 176.870 -0.051 0.000 1.078 114 L CA 1.909 56.729 54.840 -0.034 0.000 0.749 114 L CB -0.520 41.525 42.059 -0.024 0.000 0.901 114 L HN 0.177 nan 8.230 nan 0.000 0.433 115 A N -0.933 121.851 122.820 -0.060 0.000 1.908 115 A HA -0.173 4.134 4.320 -0.022 0.000 0.218 115 A C 2.225 179.748 177.584 -0.101 0.000 1.181 115 A CA 2.194 54.183 52.037 -0.080 0.000 0.627 115 A CB -1.139 17.812 19.000 -0.081 0.000 0.818 115 A HN 0.318 nan 8.150 nan 0.000 0.445 116 V N -0.134 119.715 119.914 -0.109 0.000 2.358 116 V HA -0.202 3.905 4.120 -0.022 0.000 0.246 116 V C 2.752 178.762 176.094 -0.141 0.000 1.047 116 V CA 2.114 64.317 62.300 -0.162 0.000 1.035 116 V CB -0.892 30.824 31.823 -0.178 0.000 0.658 116 V HN 0.568 nan 8.190 nan 0.000 0.452 117 S N 0.533 116.182 115.700 -0.085 0.000 2.368 117 S HA -0.270 4.186 4.470 -0.022 0.000 0.226 117 S C 1.928 176.488 174.600 -0.066 0.000 1.044 117 S CA 2.220 60.383 58.200 -0.062 0.000 1.062 117 S CB -0.560 62.617 63.200 -0.039 0.000 0.931 117 S HN 0.473 nan 8.310 nan 0.000 0.440 118 L N 1.547 122.731 121.223 -0.065 0.000 2.046 118 L HA 0.015 4.341 4.340 -0.022 0.000 0.208 118 L C 2.078 178.914 176.870 -0.058 0.000 1.077 118 L CA 1.412 56.218 54.840 -0.057 0.000 0.747 118 L CB -0.776 41.247 42.059 -0.060 0.000 0.896 118 L HN 0.283 nan 8.230 nan 0.000 0.432 119 L N -0.986 120.188 121.223 -0.083 0.000 2.042 119 L HA -0.190 4.136 4.340 -0.022 0.000 0.210 119 L C 2.216 179.051 176.870 -0.060 0.000 1.076 119 L CA 1.804 56.602 54.840 -0.070 0.000 0.749 119 L CB -0.900 41.080 42.059 -0.132 0.000 0.893 119 L HN 0.286 nan 8.230 nan 0.000 0.432 120 L N -0.563 120.593 121.223 -0.112 0.000 2.095 120 L HA -0.087 4.239 4.340 -0.022 0.000 0.204 120 L C 2.759 179.608 176.870 -0.036 0.000 1.080 120 L CA 2.061 56.843 54.840 -0.097 0.000 0.759 120 L CB -1.531 40.443 42.059 -0.140 0.000 0.914 120 L HN 0.606 nan 8.230 nan 0.000 0.439 121 T N -4.381 110.152 114.554 -0.036 0.000 2.788 121 T HA -0.167 4.170 4.350 -0.022 0.000 0.268 121 T C 1.792 176.485 174.700 -0.012 0.000 1.044 121 T CA 1.906 63.990 62.100 -0.027 0.000 1.139 121 T CB -0.548 68.302 68.868 -0.030 0.000 0.867 121 T HN 0.260 nan 8.240 nan 0.000 0.454 122 T N 1.797 116.355 114.554 0.006 0.000 2.701 122 T HA -0.090 4.247 4.350 -0.022 0.000 0.263 122 T C 2.470 177.225 174.700 0.092 0.000 1.040 122 T CA 1.545 63.665 62.100 0.034 0.000 1.147 122 T CB -0.965 67.923 68.868 0.034 0.000 0.865 122 T HN 0.833 nan 8.240 nan 0.000 0.426 123 C N 1.912 121.294 119.300 0.136 0.000 2.450 123 C HA 0.183 4.629 4.460 -0.022 0.000 0.279 123 C C 2.268 177.369 174.990 0.185 0.000 1.335 123 C CA 0.043 59.225 59.018 0.274 0.000 1.749 123 C CB -0.950 27.041 27.740 0.418 0.000 1.963 123 C HN 0.224 nan 8.230 nan 0.000 0.501 124 R N 0.611 121.148 120.500 0.061 0.000 2.317 124 R HA 0.210 4.537 4.340 -0.022 0.000 0.208 124 R C 0.702 176.957 176.300 -0.074 0.000 0.914 124 R CA -0.001 56.088 56.100 -0.019 0.000 1.060 124 R CB -0.655 29.630 30.300 -0.026 0.000 1.015 124 R HN 0.687 nan 8.270 nan 0.000 0.498 125 R N -0.393 120.079 120.500 -0.047 0.000 3.774 125 R HA -0.160 4.167 4.340 -0.022 0.000 0.320 125 R C 0.699 176.926 176.300 -0.122 0.000 1.175 125 R CA 0.162 56.210 56.100 -0.086 0.000 0.849 125 R CB -2.072 28.141 30.300 -0.144 0.000 1.365 125 R HN 0.028 nan 8.270 nan 0.000 0.502 126 L N 0.568 121.733 121.223 -0.096 0.000 2.013 126 L HA -0.154 4.173 4.340 -0.022 0.000 0.212 126 L C -0.533 176.279 176.870 -0.097 0.000 1.073 126 L CA 2.464 57.242 54.840 -0.103 0.000 0.753 126 L CB -1.045 40.972 42.059 -0.070 0.000 0.890 126 L HN 0.174 nan 8.230 nan 0.000 0.432 127 P HA -0.181 nan 4.420 nan 0.000 0.217 127 P C 1.345 178.603 177.300 -0.070 0.000 1.150 127 P CA 1.365 64.432 63.100 -0.056 0.000 0.832 127 P CB -0.117 31.562 31.700 -0.035 0.000 0.787 128 E N -0.121 120.024 120.200 -0.092 0.000 2.285 128 E HA -0.061 4.275 4.350 -0.022 0.000 0.194 128 E C 1.832 178.332 176.600 -0.167 0.000 0.997 128 E CA 0.895 57.232 56.400 -0.106 0.000 0.845 128 E CB -0.779 28.858 29.700 -0.104 0.000 0.782 128 E HN 0.076 nan 8.360 nan 0.000 0.491 129 A N 2.336 125.020 122.820 -0.228 0.000 1.845 129 A HA -0.117 4.190 4.320 -0.022 0.000 0.215 129 A C 2.286 179.743 177.584 -0.212 0.000 1.195 129 A CA 1.392 53.236 52.037 -0.321 0.000 0.616 129 A CB -0.800 17.988 19.000 -0.353 0.000 0.832 129 A HN 0.256 nan 8.150 nan 0.000 0.443 130 I N -0.371 120.115 120.570 -0.141 0.000 2.113 130 I HA -0.367 3.790 4.170 -0.022 0.000 0.242 130 I C 2.600 178.702 176.117 -0.024 0.000 1.057 130 I CA 2.222 63.479 61.300 -0.071 0.000 1.314 130 I CB -0.347 37.623 38.000 -0.049 0.000 1.022 130 I HN 0.515 nan 8.210 nan 0.000 0.408 131 E N 0.904 121.090 120.200 -0.024 0.000 2.150 131 E HA -0.221 4.115 4.350 -0.022 0.000 0.193 131 E C 1.991 178.620 176.600 0.050 0.000 0.985 131 E CA 1.247 57.655 56.400 0.013 0.000 0.814 131 E CB -0.048 29.655 29.700 0.005 0.000 0.752 131 E HN 0.329 nan 8.360 nan 0.000 0.466 132 E N -0.087 120.135 120.200 0.037 0.000 2.204 132 E HA -0.100 4.236 4.350 -0.022 0.000 0.194 132 E C 2.147 178.895 176.600 0.246 0.000 0.989 132 E CA 0.904 57.396 56.400 0.154 0.000 0.824 132 E CB -0.136 29.679 29.700 0.192 0.000 0.756 132 E HN 0.241 nan 8.360 nan 0.000 0.477 133 V N 1.342 121.363 119.914 0.179 0.000 2.295 133 V HA -0.249 3.857 4.120 -0.022 0.000 0.246 133 V C 2.248 178.480 176.094 0.231 0.000 1.049 133 V CA 1.842 64.318 62.300 0.294 0.000 1.024 133 V CB -0.346 31.593 31.823 0.194 0.000 0.648 133 V HN 0.189 nan 8.190 nan 0.000 0.447 134 K N 1.108 121.594 120.400 0.142 0.000 2.103 134 K HA -0.120 4.186 4.320 -0.022 0.000 0.204 134 K C 1.758 178.420 176.600 0.102 0.000 1.052 134 K CA 1.475 57.828 56.287 0.109 0.000 0.945 134 K CB -0.276 32.268 32.500 0.073 0.000 0.722 134 K HN 0.642 nan 8.250 nan 0.000 0.443 135 N N -0.375 118.390 118.700 0.108 0.000 2.398 135 N HA -0.004 4.723 4.740 -0.022 0.000 0.188 135 N C 0.839 176.410 175.510 0.101 0.000 1.122 135 N CA 0.979 54.084 53.050 0.092 0.000 0.866 135 N CB 0.660 39.197 38.487 0.083 0.000 0.970 135 N HN 0.203 nan 8.380 nan 0.000 0.462 136 G N -1.514 107.366 108.800 0.133 0.000 2.141 136 G HA2 -0.217 3.730 3.960 -0.022 0.000 0.242 136 G HA3 -0.217 3.730 3.960 -0.022 0.000 0.242 136 G C 0.915 175.900 174.900 0.142 0.000 0.982 136 G CA 0.249 45.420 45.100 0.119 0.000 0.662 136 G HN 0.669 nan 8.290 nan 0.000 0.527 137 G N -0.521 108.402 108.800 0.205 0.000 2.421 137 G HA2 0.086 4.033 3.960 -0.022 0.000 0.217 137 G HA3 0.086 4.033 3.960 -0.022 0.000 0.217 137 G C 0.805 175.877 174.900 0.286 0.000 1.143 137 G CA 0.752 45.992 45.100 0.232 0.000 0.784 137 G HN 0.553 nan 8.290 nan 0.000 0.541 138 W N 3.104 124.494 121.300 0.150 0.000 2.397 138 W HA 0.368 5.014 4.660 -0.022 0.000 0.327 138 W C 1.184 177.657 176.519 -0.077 0.000 1.421 138 W CA 0.063 57.444 57.345 0.059 0.000 1.288 138 W CB 0.713 30.301 29.460 0.213 0.000 1.312 138 W HN 0.034 nan 8.180 nan 0.000 0.559 139 T N 0.875 115.416 114.554 -0.022 0.000 2.966 139 T HA 0.326 4.663 4.350 -0.022 0.000 0.254 139 T C 0.398 174.987 174.700 -0.185 0.000 0.961 139 T CA 0.506 62.503 62.100 -0.172 0.000 0.915 139 T CB 0.221 69.002 68.868 -0.145 0.000 1.186 139 T HN 0.353 nan 8.240 nan 0.000 0.505 140 S N -1.253 114.430 115.700 -0.027 0.000 2.656 140 S HA 0.425 4.881 4.470 -0.022 0.000 0.265 140 S C -2.393 172.443 174.600 0.393 0.000 1.132 140 S CA -1.034 57.237 58.200 0.119 0.000 0.819 140 S CB 0.095 63.329 63.200 0.057 0.000 1.119 140 S HN 0.451 nan 8.310 nan 0.000 0.476 141 W N 2.704 124.150 121.300 0.243 0.000 2.251 141 W HA 0.514 5.161 4.660 -0.022 0.000 0.327 141 W C -0.213 176.379 176.519 0.123 0.000 1.361 141 W CA 0.477 57.961 57.345 0.231 0.000 1.234 141 W CB 0.289 29.854 29.460 0.174 0.000 1.212 141 W HN 0.522 nan 8.180 nan 0.000 0.557 142 K N 7.673 127.856 120.400 -0.362 0.000 2.443 142 K HA 0.195 4.502 4.320 -0.022 0.000 0.252 142 K C -1.658 174.529 176.600 -0.688 0.000 0.933 142 K CA -1.562 54.525 56.287 -0.333 0.000 0.792 142 K CB 2.616 34.952 32.500 -0.273 0.000 1.185 142 K HN 0.244 nan 8.250 nan 0.000 0.425 143 P HA -0.068 nan 4.420 nan 0.000 0.222 143 P C 0.497 177.669 177.300 -0.213 0.000 1.153 143 P CA 0.944 63.794 63.100 -0.417 0.000 0.798 143 P CB 0.499 32.217 31.700 0.031 0.000 0.796 144 L N -2.141 119.022 121.223 -0.099 0.000 3.110 144 L HA 0.328 4.654 4.340 -0.022 0.000 0.266 144 L C -0.242 176.649 176.870 0.035 0.000 1.257 144 L CA -0.579 54.240 54.840 -0.035 0.000 1.038 144 L CB 0.033 42.088 42.059 -0.008 0.000 1.395 144 L HN -0.016 nan 8.230 nan 0.000 0.566 145 W N 0.631 121.794 121.300 -0.228 0.000 2.529 145 W HA 0.466 5.113 4.660 -0.022 0.000 0.321 145 W C 0.431 176.820 176.519 -0.215 0.000 1.047 145 W CA -0.971 56.256 57.345 -0.196 0.000 1.216 145 W CB 1.051 30.389 29.460 -0.203 0.000 1.357 145 W HN 0.019 nan 8.180 nan 0.000 0.489 146 L N 4.863 125.781 121.223 -0.508 0.000 4.040 146 L HA -0.311 4.015 4.340 -0.022 0.000 0.410 146 L C 0.175 176.820 176.870 -0.375 0.000 1.187 146 L CA 0.021 54.509 54.840 -0.587 0.000 0.956 146 L CB -2.011 39.487 42.059 -0.936 0.000 2.022 146 L HN 0.445 nan 8.230 nan 0.000 0.897 147 C N 0.806 119.935 119.300 -0.286 0.000 2.648 147 C HA 0.500 4.947 4.460 -0.022 0.000 0.415 147 C C 1.523 176.285 174.990 -0.379 0.000 1.366 147 C CA 0.245 59.103 59.018 -0.267 0.000 1.756 147 C CB -0.323 27.297 27.740 -0.201 0.000 2.549 147 C HN 0.586 nan 8.230 nan 0.000 0.597 148 G N 1.835 110.408 108.800 -0.378 0.000 2.938 148 G HA2 0.627 4.573 3.960 -0.022 0.000 0.258 148 G HA3 0.627 4.573 3.960 -0.022 0.000 0.258 148 G C -1.623 172.919 174.900 -0.597 0.000 1.356 148 G CA -0.334 44.454 45.100 -0.521 0.000 1.052 148 G HN 0.649 nan 8.290 nan 0.000 0.550 149 Y N -0.320 120.001 120.300 0.034 0.000 2.334 149 Y HA 0.555 5.092 4.550 -0.022 0.000 0.336 149 Y C 0.861 176.892 175.900 0.218 0.000 0.960 149 Y CA -0.680 57.468 58.100 0.081 0.000 1.164 149 Y CB 1.682 40.147 38.460 0.009 0.000 1.155 149 Y HN 0.619 nan 8.280 nan 0.000 0.478 150 G N 2.198 111.173 108.800 0.292 0.000 2.425 150 G HA2 0.351 4.297 3.960 -0.022 0.000 0.302 150 G HA3 0.351 4.297 3.960 -0.022 0.000 0.302 150 G C 0.234 175.324 174.900 0.318 0.000 1.159 150 G CA -0.548 44.697 45.100 0.242 0.000 0.865 150 G HN 0.605 nan 8.290 nan 0.000 0.515 151 L N 0.863 122.163 121.223 0.129 0.000 2.554 151 L HA 0.121 4.448 4.340 -0.022 0.000 0.226 151 L C 1.676 178.593 176.870 0.079 0.000 1.137 151 L CA 0.804 55.642 54.840 -0.003 0.000 0.863 151 L CB -0.949 40.985 42.059 -0.207 0.000 0.985 151 L HN 0.368 nan 8.230 nan 0.000 0.451 152 T N 0.904 115.521 114.554 0.104 0.000 2.834 152 T HA 0.116 4.453 4.350 -0.022 0.000 0.298 152 T C 0.870 175.612 174.700 0.070 0.000 0.966 152 T CA -0.068 62.078 62.100 0.077 0.000 1.141 152 T CB 0.576 69.484 68.868 0.067 0.000 0.905 152 T HN 0.252 nan 8.240 nan 0.000 0.535 153 Q N 0.226 120.052 119.800 0.042 0.000 2.452 153 Q HA -0.189 4.137 4.340 -0.022 0.000 0.248 153 Q C 0.365 176.384 176.000 0.032 0.000 0.874 153 Q CA 0.807 56.627 55.803 0.029 0.000 1.208 153 Q CB -1.653 27.105 28.738 0.033 0.000 1.569 153 Q HN 0.875 nan 8.270 nan 0.000 0.579 154 S N -1.347 114.382 115.700 0.049 0.000 2.652 154 S HA 0.608 5.065 4.470 -0.022 0.000 0.270 154 S C 0.229 174.836 174.600 0.012 0.000 1.243 154 S CA -0.525 57.735 58.200 0.101 0.000 0.999 154 S CB 2.055 65.433 63.200 0.297 0.000 0.973 154 S HN 0.100 nan 8.310 nan 0.000 0.544 155 T N 1.675 116.254 114.554 0.041 0.000 2.771 155 T HA 0.515 4.852 4.350 -0.022 0.000 0.281 155 T C -0.776 173.958 174.700 0.056 0.000 0.982 155 T CA -0.518 61.573 62.100 -0.016 0.000 0.978 155 T CB 1.100 69.965 68.868 -0.005 0.000 0.930 155 T HN 0.536 nan 8.240 nan 0.000 0.447 156 V N 3.227 123.117 119.914 -0.040 0.000 2.357 156 V HA 0.616 4.723 4.120 -0.022 0.000 0.284 156 V C 0.724 176.924 176.094 0.176 0.000 1.018 156 V CA -0.747 61.610 62.300 0.096 0.000 0.841 156 V CB 1.522 33.372 31.823 0.045 0.000 0.991 156 V HN 1.025 nan 8.190 nan 0.000 0.437 157 G N 5.674 114.584 108.800 0.182 0.000 2.325 157 G HA2 0.655 4.602 3.960 -0.022 0.000 0.298 157 G HA3 0.655 4.602 3.960 -0.022 0.000 0.298 157 G C -0.609 174.408 174.900 0.194 0.000 1.134 157 G CA -0.396 44.818 45.100 0.190 0.000 0.876 157 G HN 0.630 nan 8.290 nan 0.000 0.452 158 I N 3.045 123.739 120.570 0.207 0.000 2.362 158 I HA 0.261 4.418 4.170 -0.022 0.000 0.289 158 I C -0.112 176.107 176.117 0.170 0.000 0.994 158 I CA -0.627 60.767 61.300 0.157 0.000 1.158 158 I CB 1.987 40.050 38.000 0.105 0.000 1.315 158 I HN 0.261 nan 8.210 nan 0.000 0.451 159 I N 6.205 126.849 120.570 0.123 0.000 2.294 159 I HA 0.315 4.472 4.170 -0.022 0.000 0.295 159 I C 0.757 176.929 176.117 0.092 0.000 1.098 159 I CA 0.073 61.433 61.300 0.099 0.000 1.277 159 I CB 0.455 38.486 38.000 0.051 0.000 1.434 159 I HN 0.921 nan 8.210 nan 0.000 0.498 160 G N 5.577 114.463 108.800 0.143 0.000 3.043 160 G HA2 -0.188 3.759 3.960 -0.022 0.000 0.239 160 G HA3 -0.188 3.759 3.960 -0.022 0.000 0.239 160 G C -0.491 174.480 174.900 0.118 0.000 1.042 160 G CA -0.897 44.281 45.100 0.129 0.000 1.189 160 G HN 0.540 nan 8.290 nan 0.000 0.578 161 L N 2.346 123.675 121.223 0.176 0.000 2.650 161 L HA 0.550 4.876 4.340 -0.022 0.000 0.239 161 L C 1.394 178.292 176.870 0.046 0.000 1.412 161 L CA 0.886 55.768 54.840 0.070 0.000 1.219 161 L CB -0.552 41.487 42.059 -0.033 0.000 1.534 161 L HN 0.582 nan 8.230 nan 0.000 0.430 162 G N -0.322 108.508 108.800 0.050 0.000 2.494 162 G HA2 0.090 4.037 3.960 -0.022 0.000 0.270 162 G HA3 0.090 4.037 3.960 -0.022 0.000 0.270 162 G C 0.744 175.659 174.900 0.025 0.000 1.423 162 G CA -0.362 44.764 45.100 0.044 0.000 1.055 162 G HN 0.402 nan 8.290 nan 0.000 0.536 163 R N -1.061 119.455 120.500 0.026 0.000 2.081 163 R HA 0.035 4.362 4.340 -0.022 0.000 0.235 163 R C 2.564 178.868 176.300 0.005 0.000 1.131 163 R CA 1.301 57.411 56.100 0.017 0.000 0.960 163 R CB -0.606 29.702 30.300 0.013 0.000 0.856 163 R HN 0.562 nan 8.270 nan 0.000 0.436 164 I N -0.702 119.869 120.570 0.002 0.000 2.179 164 I HA -0.155 4.001 4.170 -0.022 0.000 0.242 164 I C 2.273 178.367 176.117 -0.038 0.000 1.088 164 I CA 1.524 62.816 61.300 -0.013 0.000 1.357 164 I CB -0.699 37.299 38.000 -0.004 0.000 1.051 164 I HN 0.397 nan 8.210 nan 0.000 0.409 165 G N 0.034 108.814 108.800 -0.034 0.000 2.442 165 G HA2 -0.257 3.689 3.960 -0.022 0.000 0.219 165 G HA3 -0.257 3.689 3.960 -0.022 0.000 0.219 165 G C 1.573 176.385 174.900 -0.148 0.000 1.141 165 G CA 0.548 45.606 45.100 -0.070 0.000 0.763 165 G HN 0.405 nan 8.290 nan 0.000 0.554 166 Q N 0.135 119.889 119.800 -0.077 0.000 2.016 166 Q HA 0.106 4.433 4.340 -0.022 0.000 0.200 166 Q C 3.001 178.946 176.000 -0.091 0.000 0.978 166 Q CA 1.260 57.047 55.803 -0.027 0.000 0.833 166 Q CB -0.307 28.519 28.738 0.146 0.000 0.895 166 Q HN 0.436 nan 8.270 nan 0.000 0.427 167 A N 0.428 123.227 122.820 -0.035 0.000 2.076 167 A HA -0.181 4.126 4.320 -0.022 0.000 0.220 167 A C 1.935 179.462 177.584 -0.095 0.000 1.160 167 A CA 1.176 53.192 52.037 -0.035 0.000 0.653 167 A CB -0.573 18.418 19.000 -0.016 0.000 0.801 167 A HN 0.336 nan 8.150 nan 0.000 0.455 168 I N -1.003 119.473 120.570 -0.157 0.000 2.339 168 I HA -0.124 4.032 4.170 -0.022 0.000 0.245 168 I C 2.928 178.893 176.117 -0.254 0.000 1.096 168 I CA 0.776 61.978 61.300 -0.163 0.000 1.408 168 I CB -0.305 37.612 38.000 -0.139 0.000 1.092 168 I HN 0.309 nan 8.210 nan 0.000 0.423 169 A N 0.904 123.413 122.820 -0.519 0.000 1.883 169 A HA -0.286 4.020 4.320 -0.022 0.000 0.217 169 A C 2.375 179.498 177.584 -0.767 0.000 1.186 169 A CA 2.074 53.511 52.037 -1.000 0.000 0.624 169 A CB -0.720 17.030 19.000 -2.083 0.000 0.822 169 A HN 0.322 nan 8.150 nan 0.000 0.444 170 R N -0.752 119.447 120.500 -0.502 0.000 2.105 170 R HA -0.100 4.226 4.340 -0.022 0.000 0.239 170 R C 2.302 178.625 176.300 0.039 0.000 1.135 170 R CA 1.741 57.848 56.100 0.012 0.000 0.967 170 R CB -0.181 30.214 30.300 0.158 0.000 0.861 170 R HN 0.521 nan 8.270 nan 0.000 0.442 171 R N -0.891 119.610 120.500 0.002 0.000 2.200 171 R HA 0.030 4.357 4.340 -0.022 0.000 0.208 171 R C 1.398 177.828 176.300 0.216 0.000 1.033 171 R CA 0.369 56.526 56.100 0.095 0.000 1.000 171 R CB 0.160 30.484 30.300 0.040 0.000 0.906 171 R HN 0.140 nan 8.270 nan 0.000 0.462 172 L N 0.685 121.984 121.223 0.127 0.000 2.375 172 L HA 0.053 4.379 4.340 -0.022 0.000 0.215 172 L C 1.987 179.101 176.870 0.406 0.000 1.108 172 L CA 1.327 56.279 54.840 0.186 0.000 0.830 172 L CB -0.655 41.442 42.059 0.062 0.000 0.959 172 L HN 0.027 nan 8.230 nan 0.000 0.457 173 K N 0.878 121.520 120.400 0.404 0.000 2.001 173 K HA -0.164 4.142 4.320 -0.022 0.000 0.214 173 K C -0.689 176.072 176.600 0.268 0.000 1.050 173 K CA 1.954 58.495 56.287 0.423 0.000 0.934 173 K CB -0.803 31.912 32.500 0.358 0.000 0.718 173 K HN 0.190 nan 8.250 nan 0.000 0.443 174 P HA -0.132 nan 4.420 nan 0.000 0.231 174 P C 0.405 177.660 177.300 -0.074 0.000 1.158 174 P CA 0.987 64.103 63.100 0.027 0.000 0.763 174 P CB -0.122 31.536 31.700 -0.069 0.000 0.805 175 F N 0.116 120.074 119.950 0.013 0.000 2.802 175 F HA 0.260 4.774 4.527 -0.022 0.000 0.300 175 F C 1.924 177.710 175.800 -0.023 0.000 1.168 175 F CA 1.086 59.074 58.000 -0.021 0.000 1.433 175 F CB -0.687 38.275 39.000 -0.064 0.000 1.115 175 F HN 0.078 nan 8.300 nan 0.000 0.582 176 G N -0.054 108.816 108.800 0.116 0.000 2.141 176 G HA2 -0.252 3.694 3.960 -0.022 0.000 0.231 176 G HA3 -0.252 3.694 3.960 -0.022 0.000 0.231 176 G C 0.151 175.068 174.900 0.029 0.000 0.984 176 G CA -0.087 45.050 45.100 0.063 0.000 0.660 176 G HN 0.085 nan 8.290 nan 0.000 0.525 177 V N 1.105 121.017 119.914 -0.002 0.000 2.625 177 V HA -0.009 4.098 4.120 -0.022 0.000 0.305 177 V C 1.757 177.747 176.094 -0.173 0.000 1.055 177 V CA 1.780 63.975 62.300 -0.173 0.000 1.209 177 V CB 1.469 33.010 31.823 -0.470 0.000 0.877 177 V HN 0.606 nan 8.190 nan 0.000 0.489 178 Q N 4.125 123.835 119.800 -0.149 0.000 2.212 178 Q HA 0.096 4.423 4.340 -0.022 0.000 0.199 178 Q C 1.016 176.955 176.000 -0.101 0.000 0.950 178 Q CA 0.808 56.563 55.803 -0.080 0.000 0.863 178 Q CB 0.408 29.124 28.738 -0.036 0.000 0.944 178 Q HN 0.680 nan 8.270 nan 0.000 0.465 179 R N -0.467 119.901 120.500 -0.220 0.000 2.515 179 R HA 0.268 4.594 4.340 -0.022 0.000 0.278 179 R C -1.956 174.194 176.300 -0.250 0.000 1.107 179 R CA -0.353 55.673 56.100 -0.123 0.000 0.945 179 R CB 1.020 31.305 30.300 -0.024 0.000 1.219 179 R HN -0.012 nan 8.270 nan 0.000 0.434 180 F N 5.034 125.053 119.950 0.115 0.000 2.411 180 F HA 0.459 4.974 4.527 -0.021 0.000 0.352 180 F C 0.126 176.032 175.800 0.176 0.000 1.123 180 F CA -0.602 57.470 58.000 0.120 0.000 1.044 180 F CB 1.314 40.379 39.000 0.108 0.000 1.135 180 F HN 0.138 nan 8.300 nan 0.000 0.461 181 L N 4.200 125.631 121.223 0.347 0.000 2.322 181 L HA 0.632 4.959 4.340 -0.022 0.000 0.269 181 L C -1.116 175.985 176.870 0.385 0.000 1.012 181 L CA -1.298 53.723 54.840 0.301 0.000 0.815 181 L CB 1.996 44.146 42.059 0.152 0.000 1.295 181 L HN 0.584 nan 8.230 nan 0.000 0.438 182 Y N -0.956 119.412 120.300 0.113 0.000 2.592 182 Y HA 0.756 5.291 4.550 -0.024 0.000 0.334 182 Y C -1.276 174.630 175.900 0.010 0.000 1.136 182 Y CA -1.046 57.116 58.100 0.103 0.000 1.042 182 Y CB 1.423 39.980 38.460 0.160 0.000 1.325 182 Y HN 0.479 nan 8.280 nan 0.000 0.457 183 T N 1.164 115.698 114.554 -0.033 0.000 2.906 183 T HA 0.937 5.273 4.350 -0.022 0.000 0.295 183 T C -0.184 174.552 174.700 0.061 0.000 1.075 183 T CA -0.317 61.660 62.100 -0.206 0.000 1.005 183 T CB 1.757 70.555 68.868 -0.117 0.000 1.136 183 T HN 1.656 nan 8.240 nan 0.000 0.498 184 G N 0.487 109.343 108.800 0.093 0.000 2.327 184 G HA2 0.310 4.256 3.960 -0.022 0.000 0.291 184 G HA3 0.310 4.256 3.960 -0.022 0.000 0.291 184 G C -0.082 174.974 174.900 0.261 0.000 1.290 184 G CA -0.750 44.476 45.100 0.210 0.000 0.857 184 G HN 0.512 nan 8.290 nan 0.000 0.520 185 R N 0.002 120.617 120.500 0.191 0.000 2.070 185 R HA 0.091 4.418 4.340 -0.022 0.000 0.233 185 R C 1.439 177.840 176.300 0.169 0.000 1.137 185 R CA 2.361 58.550 56.100 0.149 0.000 0.945 185 R CB -0.266 30.084 30.300 0.085 0.000 0.845 185 R HN 0.750 nan 8.270 nan 0.000 0.430 186 Q N -0.535 119.313 119.800 0.080 0.000 2.451 186 Q HA 0.531 4.857 4.340 -0.022 0.000 0.281 186 Q C -2.798 172.900 176.000 -0.504 0.000 1.099 186 Q CA -2.532 53.164 55.803 -0.178 0.000 0.806 186 Q CB 2.223 30.899 28.738 -0.104 0.000 1.419 186 Q HN -0.173 nan 8.270 nan 0.000 0.427 187 P HA 0.090 nan 4.420 nan 0.000 0.271 187 P C -0.985 176.237 177.300 -0.129 0.000 1.233 187 P CA -0.274 62.350 63.100 -0.793 0.000 0.789 187 P CB 0.424 31.706 31.700 -0.697 0.000 0.951 188 R N 2.111 122.700 120.500 0.147 0.000 2.585 188 R HA 0.206 4.532 4.340 -0.022 0.000 0.278 188 R C -1.929 174.402 176.300 0.052 0.000 1.663 188 R CA -1.265 54.878 56.100 0.071 0.000 1.592 188 R CB 1.175 31.513 30.300 0.064 0.000 1.200 188 R HN 0.418 nan 8.270 nan 0.000 0.611 189 P HA -0.105 nan 4.420 nan 0.000 0.222 189 P C 0.890 178.183 177.300 -0.012 0.000 1.153 189 P CA 0.901 64.025 63.100 0.040 0.000 0.798 189 P CB 0.565 32.282 31.700 0.028 0.000 0.796 190 E N 0.228 120.410 120.200 -0.031 0.000 2.028 190 E HA -0.199 4.138 4.350 -0.022 0.000 0.191 190 E C 1.944 178.487 176.600 -0.095 0.000 0.988 190 E CA 1.173 57.540 56.400 -0.055 0.000 0.799 190 E CB -0.092 29.583 29.700 -0.043 0.000 0.755 190 E HN 0.061 nan 8.360 nan 0.000 0.447 191 E N 0.243 120.389 120.200 -0.089 0.000 2.038 191 E HA -0.183 4.154 4.350 -0.022 0.000 0.195 191 E C 1.810 178.290 176.600 -0.201 0.000 1.000 191 E CA 1.435 57.762 56.400 -0.122 0.000 0.803 191 E CB -0.348 29.307 29.700 -0.075 0.000 0.750 191 E HN 0.346 nan 8.360 nan 0.000 0.448 192 A N 0.816 123.530 122.820 -0.177 0.000 1.972 192 A HA -0.096 4.210 4.320 -0.022 0.000 0.219 192 A C 2.355 179.856 177.584 -0.140 0.000 1.169 192 A CA 1.823 53.762 52.037 -0.164 0.000 0.635 192 A CB -0.902 18.002 19.000 -0.161 0.000 0.810 192 A HN 0.281 nan 8.150 nan 0.000 0.446 193 A N 0.103 122.843 122.820 -0.133 0.000 1.915 193 A HA -0.334 3.973 4.320 -0.022 0.000 0.220 193 A C 1.979 179.430 177.584 -0.222 0.000 1.198 193 A CA 2.262 54.227 52.037 -0.120 0.000 0.647 193 A CB -0.826 18.114 19.000 -0.100 0.000 0.825 193 A HN 0.715 nan 8.150 nan 0.000 0.456 194 E N -1.206 118.722 120.200 -0.452 0.000 2.208 194 E HA -0.232 4.104 4.350 -0.022 0.000 0.202 194 E C 1.102 177.325 176.600 -0.628 0.000 1.014 194 E CA 1.768 57.772 56.400 -0.659 0.000 0.819 194 E CB -0.221 28.816 29.700 -1.104 0.000 0.735 194 E HN 0.768 nan 8.360 nan 0.000 0.469 195 F N -0.527 119.373 119.950 -0.084 0.000 2.682 195 F HA 0.270 4.782 4.527 -0.024 0.000 0.308 195 F C 0.327 176.196 175.800 0.114 0.000 1.093 195 F CA -0.325 57.636 58.000 -0.064 0.000 1.244 195 F CB 0.370 39.135 39.000 -0.392 0.000 1.052 195 F HN -0.167 nan 8.300 nan 0.000 0.573 196 Q N 0.478 120.369 119.800 0.152 0.000 2.435 196 Q HA -0.229 4.098 4.340 -0.022 0.000 0.286 196 Q C 0.399 176.556 176.000 0.262 0.000 1.229 196 Q CA 0.181 56.087 55.803 0.171 0.000 0.884 196 Q CB -1.671 27.162 28.738 0.157 0.000 1.245 196 Q HN 0.479 nan 8.270 nan 0.000 0.488 197 A N 0.852 123.852 122.820 0.299 0.000 2.462 197 A HA 0.284 4.590 4.320 -0.022 0.000 0.243 197 A C 0.252 178.107 177.584 0.452 0.000 1.076 197 A CA 0.111 52.383 52.037 0.392 0.000 0.773 197 A CB 0.418 19.587 19.000 0.281 0.000 1.010 197 A HN 0.326 nan 8.150 nan 0.000 0.493 198 E N 0.461 120.939 120.200 0.463 0.000 2.191 198 E HA 0.360 4.696 4.350 -0.022 0.000 0.278 198 E C -1.250 175.521 176.600 0.286 0.000 0.972 198 E CA -0.278 56.337 56.400 0.357 0.000 0.804 198 E CB 1.661 31.484 29.700 0.205 0.000 1.110 198 E HN 0.557 nan 8.360 nan 0.000 0.394 199 F N 4.664 124.582 119.950 -0.054 0.000 2.421 199 F HA 0.270 4.783 4.527 -0.023 0.000 0.358 199 F C -0.287 175.371 175.800 -0.236 0.000 1.115 199 F CA -0.479 57.217 58.000 -0.506 0.000 1.160 199 F CB 0.345 39.109 39.000 -0.393 0.000 1.123 199 F HN 0.201 nan 8.300 nan 0.000 0.508 200 V N 2.258 121.741 119.914 -0.719 0.000 3.158 200 V HA 0.695 4.801 4.120 -0.022 0.000 0.311 200 V C -0.252 175.508 176.094 -0.556 0.000 1.181 200 V CA -0.622 61.404 62.300 -0.458 0.000 1.054 200 V CB 1.084 32.785 31.823 -0.204 0.000 1.085 200 V HN 0.779 nan 8.190 nan 0.000 0.446 201 S N -0.184 115.331 115.700 -0.307 0.000 2.617 201 S HA 0.255 4.711 4.470 -0.022 0.000 0.269 201 S C 1.037 175.550 174.600 -0.144 0.000 1.292 201 S CA 0.456 58.521 58.200 -0.225 0.000 1.010 201 S CB 0.941 64.067 63.200 -0.124 0.000 0.944 201 S HN 0.949 nan 8.310 nan 0.000 0.536 202 T N 3.043 117.548 114.554 -0.081 0.000 2.635 202 T HA -0.049 4.288 4.350 -0.022 0.000 0.267 202 T C -0.912 173.819 174.700 0.053 0.000 1.040 202 T CA 1.990 64.109 62.100 0.032 0.000 1.156 202 T CB -1.771 67.135 68.868 0.063 0.000 0.863 202 T HN 0.595 nan 8.240 nan 0.000 0.430 203 P HA -0.100 nan 4.420 nan 0.000 0.215 203 P C 1.461 178.727 177.300 -0.057 0.000 1.157 203 P CA 1.222 64.303 63.100 -0.031 0.000 0.874 203 P CB -0.013 31.666 31.700 -0.035 0.000 0.790 204 E N -0.629 119.538 120.200 -0.055 0.000 2.085 204 E HA -0.173 4.164 4.350 -0.022 0.000 0.194 204 E C 1.892 178.464 176.600 -0.047 0.000 0.994 204 E CA 0.776 57.143 56.400 -0.056 0.000 0.801 204 E CB -1.172 28.492 29.700 -0.060 0.000 0.743 204 E HN -0.036 nan 8.360 nan 0.000 0.453 205 L N 0.150 121.354 121.223 -0.032 0.000 2.043 205 L HA -0.186 4.141 4.340 -0.022 0.000 0.212 205 L C 2.084 178.946 176.870 -0.014 0.000 1.075 205 L CA 2.405 57.252 54.840 0.012 0.000 0.752 205 L CB -1.353 40.745 42.059 0.065 0.000 0.891 205 L HN 0.250 nan 8.230 nan 0.000 0.432 206 A N -0.590 122.177 122.820 -0.089 0.000 1.897 206 A HA -0.028 4.278 4.320 -0.022 0.000 0.215 206 A C 2.422 179.882 177.584 -0.207 0.000 1.181 206 A CA 1.564 53.426 52.037 -0.291 0.000 0.620 206 A CB -0.745 17.880 19.000 -0.625 0.000 0.821 206 A HN 0.529 nan 8.150 nan 0.000 0.443 207 A N -1.462 121.270 122.820 -0.146 0.000 1.969 207 A HA -0.097 4.210 4.320 -0.022 0.000 0.218 207 A C 2.027 179.557 177.584 -0.090 0.000 1.169 207 A CA 1.515 53.482 52.037 -0.117 0.000 0.635 207 A CB -0.216 18.731 19.000 -0.088 0.000 0.810 207 A HN 0.467 nan 8.150 nan 0.000 0.445 208 Q N -0.231 119.529 119.800 -0.068 0.000 2.378 208 Q HA 0.195 4.522 4.340 -0.022 0.000 0.216 208 Q C 0.028 176.005 176.000 -0.038 0.000 0.892 208 Q CA 0.219 55.995 55.803 -0.044 0.000 0.931 208 Q CB 0.341 29.066 28.738 -0.023 0.000 1.086 208 Q HN 0.496 nan 8.270 nan 0.000 0.528 209 S N 1.640 117.316 115.700 -0.041 0.000 2.554 209 S HA 0.178 4.635 4.470 -0.022 0.000 0.278 209 S C 0.468 175.015 174.600 -0.088 0.000 1.242 209 S CA -0.555 57.634 58.200 -0.019 0.000 1.051 209 S CB 1.215 64.436 63.200 0.035 0.000 0.986 209 S HN 0.114 nan 8.310 nan 0.000 0.502 210 D N 0.694 121.029 120.400 -0.110 0.000 2.271 210 D HA 0.104 4.731 4.640 -0.022 0.000 0.206 210 D C -0.415 175.463 176.300 -0.704 0.000 0.967 210 D CA 1.097 54.880 54.000 -0.363 0.000 0.867 210 D CB 0.199 40.835 40.800 -0.273 0.000 0.960 210 D HN 0.381 nan 8.370 nan 0.000 0.509 211 F N 0.372 120.307 119.950 -0.024 0.000 2.539 211 F HA 0.455 4.968 4.527 -0.023 0.000 0.318 211 F C -0.219 175.601 175.800 0.033 0.000 1.135 211 F CA -0.824 57.169 58.000 -0.011 0.000 0.915 211 F CB 1.993 40.973 39.000 -0.033 0.000 1.176 211 F HN -0.369 nan 8.300 nan 0.000 0.440 212 I N 3.684 124.382 120.570 0.212 0.000 2.418 212 I HA 0.514 4.670 4.170 -0.022 0.000 0.287 212 I C -1.158 175.011 176.117 0.087 0.000 1.008 212 I CA -0.672 60.758 61.300 0.217 0.000 1.104 212 I CB 1.809 40.043 38.000 0.390 0.000 1.264 212 I HN 0.239 nan 8.210 nan 0.000 0.438 213 V N 7.348 127.296 119.914 0.057 0.000 2.444 213 V HA 0.367 4.473 4.120 -0.022 0.000 0.294 213 V C -0.299 175.771 176.094 -0.040 0.000 1.022 213 V CA -0.746 61.525 62.300 -0.048 0.000 0.850 213 V CB 1.991 33.796 31.823 -0.029 0.000 0.992 213 V HN 0.335 nan 8.190 nan 0.000 0.426 214 V N 4.444 124.283 119.914 -0.125 0.000 2.348 214 V HA 0.650 4.757 4.120 -0.022 0.000 0.270 214 V C 0.668 176.726 176.094 -0.061 0.000 1.037 214 V CA 0.048 62.304 62.300 -0.073 0.000 0.872 214 V CB 1.126 32.888 31.823 -0.101 0.000 1.002 214 V HN 0.987 nan 8.190 nan 0.000 0.464 215 A N 4.082 126.890 122.820 -0.020 0.000 2.992 215 A HA 0.522 4.829 4.320 -0.022 0.000 0.263 215 A C 0.252 177.844 177.584 0.013 0.000 0.928 215 A CA -0.166 51.862 52.037 -0.014 0.000 1.061 215 A CB 0.034 19.021 19.000 -0.021 0.000 1.173 215 A HN 0.924 nan 8.150 nan 0.000 0.482 216 C N -1.463 117.846 119.300 0.016 0.000 2.380 216 C HA 0.898 5.344 4.460 -0.022 0.000 0.393 216 C C 0.601 175.610 174.990 0.032 0.000 1.284 216 C CA -0.491 58.545 59.018 0.031 0.000 2.033 216 C CB 1.030 28.785 27.740 0.027 0.000 2.165 216 C HN 0.406 nan 8.230 nan 0.000 0.540 217 S N 0.023 115.747 115.700 0.039 0.000 2.646 217 S HA 0.528 4.984 4.470 -0.022 0.000 0.276 217 S C -0.458 174.159 174.600 0.029 0.000 1.222 217 S CA -0.321 57.904 58.200 0.041 0.000 1.014 217 S CB 1.042 64.269 63.200 0.046 0.000 0.991 217 S HN 0.746 nan 8.310 nan 0.000 0.533 218 L N 4.073 125.317 121.223 0.034 0.000 2.407 218 L HA 0.328 4.655 4.340 -0.022 0.000 0.282 218 L C 0.417 177.300 176.870 0.021 0.000 1.110 218 L CA 0.563 55.419 54.840 0.026 0.000 0.863 218 L CB -0.517 41.563 42.059 0.035 0.000 1.207 218 L HN 0.822 nan 8.230 nan 0.000 0.454 219 T N 1.708 116.269 114.554 0.012 0.000 2.910 219 T HA 0.572 4.908 4.350 -0.022 0.000 0.287 219 T C -2.002 172.700 174.700 0.002 0.000 1.050 219 T CA -1.762 60.343 62.100 0.007 0.000 1.011 219 T CB 1.351 70.223 68.868 0.007 0.000 1.195 219 T HN 0.228 nan 8.240 nan 0.000 0.540 220 P HA -0.086 nan 4.420 nan 0.000 0.217 220 P C 1.623 178.918 177.300 -0.008 0.000 1.151 220 P CA 1.742 64.841 63.100 -0.002 0.000 0.849 220 P CB -0.334 31.365 31.700 -0.002 0.000 0.787 221 A N -0.783 122.033 122.820 -0.006 0.000 1.972 221 A HA -0.158 4.149 4.320 -0.022 0.000 0.219 221 A C 2.101 179.672 177.584 -0.022 0.000 1.169 221 A CA 2.370 54.401 52.037 -0.011 0.000 0.635 221 A CB -1.646 17.353 19.000 -0.002 0.000 0.810 221 A HN 0.373 nan 8.150 nan 0.000 0.446 222 T N -3.128 111.414 114.554 -0.020 0.000 3.014 222 T HA 0.172 4.509 4.350 -0.022 0.000 0.250 222 T C 0.609 175.285 174.700 -0.039 0.000 1.060 222 T CA -0.033 62.047 62.100 -0.034 0.000 1.040 222 T CB -0.160 68.696 68.868 -0.019 0.000 0.971 222 T HN 0.431 nan 8.240 nan 0.000 0.497 223 E N 1.375 121.560 120.200 -0.025 0.000 2.480 223 E HA 0.309 4.645 4.350 -0.022 0.000 0.258 223 E C 1.192 177.770 176.600 -0.036 0.000 0.984 223 E CA 0.815 57.203 56.400 -0.021 0.000 0.930 223 E CB 0.073 29.766 29.700 -0.011 0.000 0.936 223 E HN 0.633 nan 8.360 nan 0.000 0.466 224 G N 3.661 112.440 108.800 -0.036 0.000 2.168 224 G HA2 -0.319 3.627 3.960 -0.022 0.000 0.263 224 G HA3 -0.319 3.627 3.960 -0.022 0.000 0.263 224 G C 0.720 175.558 174.900 -0.103 0.000 0.977 224 G CA 0.512 45.583 45.100 -0.049 0.000 0.659 224 G HN 0.567 nan 8.290 nan 0.000 0.533 225 L N 0.545 121.687 121.223 -0.134 0.000 1.990 225 L HA 0.004 4.330 4.340 -0.022 0.000 0.213 225 L C 1.979 178.610 176.870 -0.399 0.000 1.072 225 L CA 2.412 57.116 54.840 -0.227 0.000 0.755 225 L CB -0.433 41.485 42.059 -0.235 0.000 0.889 225 L HN 0.490 nan 8.230 nan 0.000 0.432 226 C N 1.505 120.531 119.300 -0.457 0.000 2.145 226 C HA 0.359 4.806 4.460 -0.022 0.000 0.374 226 C C 0.471 175.071 174.990 -0.650 0.000 1.035 226 C CA -1.216 57.338 59.018 -0.774 0.000 1.431 226 C CB -2.255 25.114 27.740 -0.618 0.000 1.789 226 C HN 0.575 nan 8.230 nan 0.000 0.483 227 N N 1.502 119.878 118.700 -0.540 0.000 2.938 227 N HA 0.304 5.031 4.740 -0.022 0.000 0.335 227 N C 0.968 176.304 175.510 -0.289 0.000 1.358 227 N CA -1.026 51.853 53.050 -0.286 0.000 0.812 227 N CB 0.364 38.779 38.487 -0.120 0.000 1.233 227 N HN 0.294 nan 8.380 nan 0.000 0.593 228 K N -0.295 120.097 120.400 -0.014 0.000 2.032 228 K HA -0.210 4.097 4.320 -0.022 0.000 0.209 228 K C 0.444 177.042 176.600 -0.005 0.000 1.048 228 K CA 2.183 58.515 56.287 0.075 0.000 0.927 228 K CB -0.515 32.025 32.500 0.066 0.000 0.712 228 K HN 0.494 nan 8.250 nan 0.000 0.441 229 D N 0.082 120.459 120.400 -0.039 0.000 2.116 229 D HA -0.213 4.414 4.640 -0.022 0.000 0.193 229 D C 1.623 177.889 176.300 -0.057 0.000 0.998 229 D CA 1.523 55.499 54.000 -0.039 0.000 0.836 229 D CB -0.357 40.425 40.800 -0.029 0.000 0.951 229 D HN 0.278 nan 8.370 nan 0.000 0.449 230 F N 0.182 119.950 119.950 -0.302 0.000 2.084 230 F HA -0.129 4.386 4.527 -0.020 0.000 0.296 230 F C 1.746 177.353 175.800 -0.323 0.000 1.111 230 F CA 1.150 58.928 58.000 -0.369 0.000 1.224 230 F CB -0.156 38.515 39.000 -0.548 0.000 0.991 230 F HN -0.158 nan 8.300 nan 0.000 0.471 231 F N 0.277 120.183 119.950 -0.074 0.000 2.408 231 F HA -0.149 4.364 4.527 -0.022 0.000 0.300 231 F C 2.457 178.132 175.800 -0.208 0.000 1.090 231 F CA 0.855 58.731 58.000 -0.207 0.000 1.427 231 F CB -1.145 37.763 39.000 -0.153 0.000 1.070 231 F HN 0.144 nan 8.300 nan 0.000 0.549 232 Q N 0.708 120.489 119.800 -0.032 0.000 2.212 232 Q HA -0.079 4.248 4.340 -0.022 0.000 0.199 232 Q C 1.792 177.725 176.000 -0.111 0.000 0.950 232 Q CA 0.978 56.750 55.803 -0.052 0.000 0.863 232 Q CB 0.040 28.758 28.738 -0.033 0.000 0.944 232 Q HN 0.362 nan 8.270 nan 0.000 0.465 233 K N -0.687 119.603 120.400 -0.184 0.000 2.366 233 K HA 0.101 4.407 4.320 -0.022 0.000 0.198 233 K C 0.851 177.307 176.600 -0.240 0.000 1.044 233 K CA 0.028 56.194 56.287 -0.203 0.000 0.973 233 K CB 0.184 32.552 32.500 -0.220 0.000 0.767 233 K HN 0.155 nan 8.250 nan 0.000 0.475 234 M N 1.765 121.191 119.600 -0.291 0.000 2.248 234 M HA 0.027 4.494 4.480 -0.022 0.000 0.337 234 M C -0.004 176.195 176.300 -0.167 0.000 1.121 234 M CA 0.332 55.480 55.300 -0.254 0.000 1.155 234 M CB 0.562 33.020 32.600 -0.236 0.000 1.514 234 M HN -0.055 nan 8.290 nan 0.000 0.452 235 K N 2.104 122.408 120.400 -0.159 0.000 2.469 235 K HA -0.057 4.250 4.320 -0.022 0.000 0.274 235 K C 0.694 177.203 176.600 -0.151 0.000 0.983 235 K CA 0.148 56.349 56.287 -0.142 0.000 0.974 235 K CB 0.483 32.892 32.500 -0.152 0.000 0.913 235 K HN 0.628 nan 8.250 nan 0.000 0.493 236 E N 0.531 120.654 120.200 -0.128 0.000 2.204 236 E HA -0.143 4.194 4.350 -0.022 0.000 0.194 236 E C 1.350 177.844 176.600 -0.175 0.000 0.989 236 E CA 1.554 57.877 56.400 -0.129 0.000 0.824 236 E CB 0.008 29.655 29.700 -0.088 0.000 0.756 236 E HN 0.695 nan 8.360 nan 0.000 0.477 237 T N -1.781 112.655 114.554 -0.197 0.000 3.107 237 T HA 0.400 4.737 4.350 -0.022 0.000 0.249 237 T C 0.573 174.958 174.700 -0.524 0.000 1.096 237 T CA -0.084 61.843 62.100 -0.289 0.000 1.012 237 T CB 0.347 69.134 68.868 -0.136 0.000 0.977 237 T HN 0.074 nan 8.240 nan 0.000 0.527 238 A N 0.939 123.512 122.820 -0.412 0.000 2.286 238 A HA 0.697 5.004 4.320 -0.022 0.000 0.286 238 A C -0.246 177.089 177.584 -0.416 0.000 1.097 238 A CA -0.579 51.194 52.037 -0.440 0.000 0.821 238 A CB 0.877 19.719 19.000 -0.264 0.000 1.076 238 A HN 0.320 nan 8.150 nan 0.000 0.490 239 V N 1.260 120.945 119.914 -0.382 0.000 2.540 239 V HA 0.464 4.571 4.120 -0.022 0.000 0.302 239 V C -0.958 175.173 176.094 0.062 0.000 1.035 239 V CA -0.265 61.928 62.300 -0.178 0.000 0.873 239 V CB 1.411 33.145 31.823 -0.149 0.000 0.992 239 V HN 0.769 nan 8.190 nan 0.000 0.428 240 F N 6.165 126.100 119.950 -0.026 0.000 2.467 240 F HA 0.719 5.232 4.527 -0.023 0.000 0.336 240 F C -0.773 175.068 175.800 0.069 0.000 1.123 240 F CA -0.641 57.402 58.000 0.071 0.000 0.964 240 F CB 0.992 40.060 39.000 0.114 0.000 1.136 240 F HN 0.236 nan 8.300 nan 0.000 0.447 241 I N 5.440 125.640 120.570 -0.616 0.000 2.447 241 I HA 0.259 4.416 4.170 -0.022 0.000 0.287 241 I C -1.100 174.640 176.117 -0.629 0.000 1.023 241 I CA -0.679 60.347 61.300 -0.457 0.000 1.083 241 I CB 1.425 39.312 38.000 -0.189 0.000 1.245 241 I HN 0.581 nan 8.210 nan 0.000 0.434 242 N N 6.441 124.856 118.700 -0.475 0.000 2.442 242 N HA 0.503 5.229 4.740 -0.022 0.000 0.274 242 N C -0.070 175.332 175.510 -0.180 0.000 1.002 242 N CA -0.496 52.368 53.050 -0.311 0.000 0.910 242 N CB 1.145 39.520 38.487 -0.187 0.000 1.244 242 N HN 0.547 nan 8.380 nan 0.000 0.492 243 I N 0.803 121.282 120.570 -0.151 0.000 3.947 243 I HA 0.401 4.557 4.170 -0.022 0.000 0.327 243 I C 0.950 176.999 176.117 -0.113 0.000 1.519 243 I CA -0.333 60.887 61.300 -0.133 0.000 1.122 243 I CB 0.175 38.114 38.000 -0.102 0.000 1.146 243 I HN 0.349 nan 8.210 nan 0.000 0.442 244 S N 0.757 116.401 115.700 -0.095 0.000 2.477 244 S HA 0.459 4.916 4.470 -0.022 0.000 0.162 244 S C 0.891 175.460 174.600 -0.052 0.000 0.909 244 S CA -0.106 58.064 58.200 -0.050 0.000 1.147 244 S CB 0.099 63.283 63.200 -0.027 0.000 0.740 244 S HN 0.262 nan 8.310 nan 0.000 0.478 245 R N -0.067 120.414 120.500 -0.032 0.000 2.795 245 R HA 0.528 4.855 4.340 -0.022 0.000 0.275 245 R C 1.242 177.532 176.300 -0.018 0.000 0.981 245 R CA -0.104 55.983 56.100 -0.020 0.000 0.917 245 R CB 1.099 31.413 30.300 0.023 0.000 1.202 245 R HN 0.582 nan 8.270 nan 0.000 0.469 246 G N 0.666 109.455 108.800 -0.019 0.000 2.442 246 G HA2 -0.241 3.705 3.960 -0.022 0.000 0.219 246 G HA3 -0.241 3.705 3.960 -0.022 0.000 0.219 246 G C 0.503 175.414 174.900 0.018 0.000 1.141 246 G CA 0.678 45.775 45.100 -0.004 0.000 0.763 246 G HN 0.493 nan 8.290 nan 0.000 0.554 247 D N 0.012 120.420 120.400 0.014 0.000 2.371 247 D HA -0.001 4.626 4.640 -0.022 0.000 0.221 247 D C 2.500 178.807 176.300 0.012 0.000 0.986 247 D CA 0.059 54.068 54.000 0.014 0.000 0.899 247 D CB 0.189 40.994 40.800 0.008 0.000 0.902 247 D HN 0.234 nan 8.370 nan 0.000 0.530 248 V N 0.053 119.977 119.914 0.016 0.000 2.548 248 V HA -0.089 4.017 4.120 -0.022 0.000 0.249 248 V C 1.083 177.191 176.094 0.024 0.000 1.055 248 V CA 0.751 63.054 62.300 0.005 0.000 1.065 248 V CB 0.035 31.862 31.823 0.007 0.000 0.681 248 V HN -0.031 nan 8.190 nan 0.000 0.462 249 V N 1.601 121.564 119.914 0.082 0.000 2.394 249 V HA 0.292 4.398 4.120 -0.022 0.000 0.282 249 V C 0.162 176.329 176.094 0.121 0.000 1.031 249 V CA -0.699 61.691 62.300 0.150 0.000 0.881 249 V CB 1.441 33.429 31.823 0.276 0.000 0.982 249 V HN 0.415 nan 8.190 nan 0.000 0.451 250 N N 4.059 122.833 118.700 0.122 0.000 2.399 250 N HA 0.105 4.831 4.740 -0.022 0.000 0.259 250 N C 0.897 176.525 175.510 0.196 0.000 1.160 250 N CA 0.117 53.243 53.050 0.127 0.000 0.946 250 N CB 1.269 39.810 38.487 0.090 0.000 1.156 250 N HN 0.700 nan 8.380 nan 0.000 0.489 251 Q N 1.860 121.758 119.800 0.162 0.000 2.230 251 Q HA -0.097 4.229 4.340 -0.022 0.000 0.202 251 Q C 0.468 176.588 176.000 0.199 0.000 0.963 251 Q CA 1.024 56.941 55.803 0.189 0.000 0.866 251 Q CB 0.320 29.179 28.738 0.202 0.000 0.931 251 Q HN 0.585 nan 8.270 nan 0.000 0.452 252 D N 0.790 121.284 120.400 0.158 0.000 2.097 252 D HA -0.129 4.498 4.640 -0.022 0.000 0.197 252 D C 1.282 177.677 176.300 0.159 0.000 0.984 252 D CA 1.096 55.172 54.000 0.128 0.000 0.826 252 D CB -0.127 40.720 40.800 0.078 0.000 0.973 252 D HN 0.162 nan 8.370 nan 0.000 0.460 253 D N 0.156 120.661 120.400 0.176 0.000 2.117 253 D HA -0.106 4.520 4.640 -0.022 0.000 0.198 253 D C 2.114 178.514 176.300 0.166 0.000 0.982 253 D CA 0.216 54.352 54.000 0.226 0.000 0.828 253 D CB -0.363 40.614 40.800 0.295 0.000 0.967 253 D HN 0.096 nan 8.370 nan 0.000 0.464 254 L N 0.082 121.359 121.223 0.091 0.000 1.970 254 L HA -0.214 4.112 4.340 -0.022 0.000 0.212 254 L C 2.267 179.014 176.870 -0.205 0.000 1.071 254 L CA 1.656 56.283 54.840 -0.354 0.000 0.751 254 L CB -1.036 40.911 42.059 -0.186 0.000 0.889 254 L HN 0.081 nan 8.230 nan 0.000 0.432 255 Y N -0.049 120.195 120.300 -0.095 0.000 2.081 255 Y HA -0.377 4.159 4.550 -0.023 0.000 0.280 255 Y C 2.801 178.650 175.900 -0.085 0.000 1.163 255 Y CA 2.374 60.431 58.100 -0.071 0.000 1.135 255 Y CB -0.522 37.917 38.460 -0.035 0.000 0.970 255 Y HN 0.372 nan 8.280 nan 0.000 0.498 256 Q N 0.531 120.372 119.800 0.068 0.000 2.096 256 Q HA -0.232 4.094 4.340 -0.022 0.000 0.208 256 Q C 2.379 178.281 176.000 -0.162 0.000 0.993 256 Q CA 2.448 58.236 55.803 -0.025 0.000 0.862 256 Q CB -0.871 27.912 28.738 0.075 0.000 0.915 256 Q HN 0.617 nan 8.270 nan 0.000 0.416 257 A N -0.509 122.204 122.820 -0.177 0.000 1.930 257 A HA -0.093 4.214 4.320 -0.022 0.000 0.217 257 A C 2.112 179.536 177.584 -0.267 0.000 1.175 257 A CA 1.205 53.118 52.037 -0.206 0.000 0.627 257 A CB -0.635 18.210 19.000 -0.258 0.000 0.815 257 A HN 0.423 nan 8.150 nan 0.000 0.443 258 L N -0.775 120.246 121.223 -0.337 0.000 2.017 258 L HA -0.184 4.143 4.340 -0.022 0.000 0.208 258 L C 3.037 179.721 176.870 -0.310 0.000 1.073 258 L CA 1.173 55.830 54.840 -0.306 0.000 0.745 258 L CB -0.484 41.397 42.059 -0.296 0.000 0.894 258 L HN 0.418 nan 8.230 nan 0.000 0.432 259 A N -0.419 122.131 122.820 -0.450 0.000 2.015 259 A HA -0.144 4.163 4.320 -0.022 0.000 0.219 259 A C 2.386 179.841 177.584 -0.216 0.000 1.163 259 A CA 1.678 53.471 52.037 -0.408 0.000 0.646 259 A CB -0.410 18.194 19.000 -0.660 0.000 0.806 259 A HN 0.516 nan 8.150 nan 0.000 0.448 260 S N -2.508 113.084 115.700 -0.180 0.000 2.517 260 S HA 0.408 4.865 4.470 -0.022 0.000 0.214 260 S C 1.247 175.790 174.600 -0.095 0.000 0.991 260 S CA 0.982 59.116 58.200 -0.109 0.000 0.906 260 S CB -0.023 63.127 63.200 -0.083 0.000 0.789 260 S HN 1.880 nan 8.310 nan 0.000 0.513 261 G N 1.498 110.229 108.800 -0.115 0.000 2.165 261 G HA2 -0.256 3.691 3.960 -0.022 0.000 0.226 261 G HA3 -0.256 3.691 3.960 -0.022 0.000 0.226 261 G C 0.443 175.284 174.900 -0.099 0.000 1.035 261 G CA 0.403 45.444 45.100 -0.098 0.000 0.744 261 G HN 0.527 nan 8.290 nan 0.000 0.501 262 K N -0.437 119.895 120.400 -0.114 0.000 2.211 262 K HA 0.391 4.697 4.320 -0.022 0.000 0.201 262 K C 1.507 178.033 176.600 -0.122 0.000 1.052 262 K CA 1.170 57.397 56.287 -0.100 0.000 0.973 262 K CB 0.032 32.484 32.500 -0.079 0.000 0.766 262 K HN 0.803 nan 8.250 nan 0.000 0.466 263 I N -5.128 115.346 120.570 -0.160 0.000 3.108 263 I HA 0.468 4.624 4.170 -0.022 0.000 0.312 263 I C 0.560 176.555 176.117 -0.203 0.000 1.095 263 I CA -0.906 60.282 61.300 -0.185 0.000 1.000 263 I CB 1.981 39.868 38.000 -0.188 0.000 1.229 263 I HN -0.217 nan 8.210 nan 0.000 0.454 264 A N 2.788 125.443 122.820 -0.275 0.000 1.872 264 A HA 0.627 4.934 4.320 -0.022 0.000 0.214 264 A C 1.117 178.578 177.584 -0.204 0.000 1.187 264 A CA 1.463 53.312 52.037 -0.313 0.000 0.614 264 A CB -0.453 18.085 19.000 -0.770 0.000 0.826 264 A HN 1.356 nan 8.150 nan 0.000 0.442 265 A N -3.136 119.568 122.820 -0.193 0.000 2.566 265 A HA 0.705 5.011 4.320 -0.022 0.000 0.290 265 A C -0.812 176.752 177.584 -0.033 0.000 1.071 265 A CA 0.034 52.016 52.037 -0.091 0.000 0.658 265 A CB 0.017 19.001 19.000 -0.026 0.000 1.285 265 A HN 1.820 nan 8.150 nan 0.000 0.427 266 A N -0.616 122.209 122.820 0.009 0.000 2.539 266 A HA 0.922 5.229 4.320 -0.022 0.000 0.296 266 A C -0.190 177.421 177.584 0.044 0.000 1.073 266 A CA -0.114 51.974 52.037 0.086 0.000 0.700 266 A CB 1.694 20.802 19.000 0.181 0.000 1.296 266 A HN 2.390 nan 8.150 nan 0.000 0.405 267 G N 0.408 109.218 108.800 0.016 0.000 2.666 267 G HA2 0.598 4.545 3.960 -0.022 0.000 0.303 267 G HA3 0.598 4.545 3.960 -0.022 0.000 0.303 267 G C -1.232 173.642 174.900 -0.044 0.000 1.412 267 G CA -0.410 44.680 45.100 -0.015 0.000 0.979 267 G HN 0.659 nan 8.290 nan 0.000 0.507 268 L N 1.675 122.882 121.223 -0.026 0.000 2.341 268 L HA 0.432 4.758 4.340 -0.022 0.000 0.278 268 L C 0.350 177.182 176.870 -0.064 0.000 1.005 268 L CA -0.773 54.041 54.840 -0.044 0.000 0.818 268 L CB 2.496 44.554 42.059 -0.001 0.000 1.259 268 L HN 0.563 nan 8.230 nan 0.000 0.418 269 D N 1.128 121.467 120.400 -0.102 0.000 2.367 269 D HA 0.090 4.717 4.640 -0.022 0.000 0.207 269 D C -0.128 176.051 176.300 -0.202 0.000 1.034 269 D CA 0.398 54.325 54.000 -0.122 0.000 0.861 269 D CB 0.762 41.482 40.800 -0.133 0.000 0.943 269 D HN 0.231 nan 8.370 nan 0.000 0.515 270 V N -1.430 118.363 119.914 -0.202 0.000 2.876 270 V HA 0.854 4.961 4.120 -0.022 0.000 0.312 270 V C -0.158 175.872 176.094 -0.106 0.000 1.085 270 V CA -0.427 61.726 62.300 -0.246 0.000 0.945 270 V CB 1.354 32.995 31.823 -0.302 0.000 1.017 270 V HN 0.111 nan 8.190 nan 0.000 0.428 271 T N -0.138 114.372 114.554 -0.073 0.000 2.812 271 T HA 0.739 5.075 4.350 -0.022 0.000 0.294 271 T C -0.540 174.134 174.700 -0.043 0.000 1.159 271 T CA -0.633 61.432 62.100 -0.058 0.000 1.008 271 T CB 1.932 70.747 68.868 -0.088 0.000 1.289 271 T HN 0.956 nan 8.240 nan 0.000 0.514 272 S N 2.801 118.467 115.700 -0.056 0.000 2.552 272 S HA 0.654 5.110 4.470 -0.022 0.000 0.314 272 S C -2.452 172.106 174.600 -0.069 0.000 1.099 272 S CA -0.938 57.237 58.200 -0.042 0.000 1.070 272 S CB 1.410 64.602 63.200 -0.014 0.000 0.998 272 S HN 0.792 nan 8.310 nan 0.000 0.474 273 P HA 0.377 nan 4.420 nan 0.000 0.297 273 P C -0.952 176.330 177.300 -0.029 0.000 1.303 273 P CA -0.560 62.522 63.100 -0.030 0.000 0.753 273 P CB 0.761 32.449 31.700 -0.019 0.000 1.281 274 E N 0.116 120.312 120.200 -0.006 0.000 2.218 274 E HA 0.349 4.685 4.350 -0.022 0.000 0.263 274 E C -1.851 174.755 176.600 0.009 0.000 0.879 274 E CA -1.704 54.702 56.400 0.010 0.000 0.762 274 E CB 0.903 30.633 29.700 0.050 0.000 1.166 274 E HN 0.431 nan 8.360 nan 0.000 0.415 275 P HA 0.107 nan 4.420 nan 0.000 0.272 275 P C -0.475 176.815 177.300 -0.016 0.000 1.230 275 P CA -0.508 62.593 63.100 0.003 0.000 0.788 275 P CB 1.025 32.731 31.700 0.011 0.000 0.949 276 L N 2.818 124.020 121.223 -0.036 0.000 2.349 276 L HA 0.248 4.574 4.340 -0.022 0.000 0.275 276 L C -2.037 174.822 176.870 -0.018 0.000 1.115 276 L CA -1.736 53.057 54.840 -0.078 0.000 0.820 276 L CB 0.931 42.906 42.059 -0.140 0.000 1.135 276 L HN 0.298 nan 8.230 nan 0.000 0.445 277 P HA 0.051 nan 4.420 nan 0.000 0.268 277 P C 0.711 178.050 177.300 0.066 0.000 1.204 277 P CA -0.168 62.961 63.100 0.049 0.000 0.768 277 P CB 0.547 32.292 31.700 0.075 0.000 0.842 278 T N -1.467 113.115 114.554 0.047 0.000 3.025 278 T HA -0.168 4.169 4.350 -0.022 0.000 0.270 278 T C 1.441 176.174 174.700 0.054 0.000 1.126 278 T CA 1.041 63.169 62.100 0.046 0.000 1.105 278 T CB -0.624 68.264 68.868 0.032 0.000 0.884 278 T HN 0.220 nan 8.240 nan 0.000 0.522 279 N N 0.922 119.656 118.700 0.057 0.000 2.409 279 N HA -0.050 4.676 4.740 -0.022 0.000 0.179 279 N C 0.348 175.882 175.510 0.040 0.000 1.032 279 N CA 0.179 53.252 53.050 0.039 0.000 0.898 279 N CB -0.703 37.801 38.487 0.028 0.000 0.971 279 N HN 0.655 nan 8.380 nan 0.000 0.441 280 H N 0.358 119.418 119.070 -0.017 0.000 3.001 280 H HA 0.052 4.594 4.556 -0.022 0.000 0.334 280 H C -1.408 173.899 175.328 -0.036 0.000 1.034 280 H CA -0.863 55.168 56.048 -0.029 0.000 1.420 280 H CB 1.107 30.863 29.762 -0.010 0.000 1.405 280 H HN 0.085 nan 8.280 nan 0.000 0.593 281 P HA -0.181 nan 4.420 nan 0.000 0.219 281 P C 1.496 178.839 177.300 0.071 0.000 1.146 281 P CA 1.072 64.008 63.100 -0.274 0.000 0.808 281 P CB 0.195 31.438 31.700 -0.762 0.000 0.779 282 L N -1.522 119.850 121.223 0.247 0.000 2.081 282 L HA -0.174 4.153 4.340 -0.022 0.000 0.212 282 L C 1.805 178.793 176.870 0.197 0.000 1.080 282 L CA 1.016 56.050 54.840 0.325 0.000 0.754 282 L CB -0.796 41.484 42.059 0.369 0.000 0.893 282 L HN 0.024 nan 8.230 nan 0.000 0.433 283 L N -0.215 121.107 121.223 0.166 0.000 2.610 283 L HA -0.044 4.283 4.340 -0.022 0.000 0.232 283 L C 2.284 179.203 176.870 0.082 0.000 1.149 283 L CA 1.613 56.515 54.840 0.103 0.000 0.872 283 L CB -1.246 40.867 42.059 0.090 0.000 0.992 283 L HN 0.409 nan 8.230 nan 0.000 0.447 284 T N -4.788 109.827 114.554 0.102 0.000 3.040 284 T HA 0.192 4.528 4.350 -0.022 0.000 0.250 284 T C 0.745 175.496 174.700 0.085 0.000 1.058 284 T CA -0.177 61.975 62.100 0.087 0.000 0.988 284 T CB 0.058 68.982 68.868 0.093 0.000 0.993 284 T HN 0.018 nan 8.240 nan 0.000 0.519 285 L N 2.734 124.011 121.223 0.090 0.000 2.276 285 L HA 0.442 4.768 4.340 -0.022 0.000 0.286 285 L C 1.597 178.477 176.870 0.016 0.000 1.061 285 L CA -0.818 54.044 54.840 0.038 0.000 0.807 285 L CB 1.469 43.538 42.059 0.016 0.000 1.177 285 L HN 0.261 nan 8.230 nan 0.000 0.429 286 K N 1.284 121.683 120.400 -0.002 0.000 2.366 286 K HA -0.065 4.241 4.320 -0.022 0.000 0.198 286 K C 0.650 177.240 176.600 -0.016 0.000 1.044 286 K CA 0.719 57.001 56.287 -0.009 0.000 0.973 286 K CB -0.078 32.413 32.500 -0.014 0.000 0.767 286 K HN 0.613 nan 8.250 nan 0.000 0.475 287 N N 0.888 119.573 118.700 -0.025 0.000 2.327 287 N HA 0.018 4.745 4.740 -0.022 0.000 0.231 287 N C -1.041 174.456 175.510 -0.023 0.000 1.130 287 N CA -0.529 52.507 53.050 -0.022 0.000 0.845 287 N CB -0.160 38.308 38.487 -0.031 0.000 1.073 287 N HN 0.162 nan 8.380 nan 0.000 0.496 288 C N 0.731 120.025 119.300 -0.009 0.000 2.396 288 C HA 0.653 5.099 4.460 -0.022 0.000 0.321 288 C C -0.651 174.347 174.990 0.013 0.000 1.233 288 C CA -0.467 58.556 59.018 0.007 0.000 1.440 288 C CB 0.453 28.206 27.740 0.023 0.000 2.110 288 C HN 0.198 nan 8.230 nan 0.000 0.473 289 V N 7.574 127.494 119.914 0.011 0.000 2.417 289 V HA 0.550 4.657 4.120 -0.022 0.000 0.291 289 V C -0.136 175.960 176.094 0.003 0.000 1.024 289 V CA -0.298 62.005 62.300 0.004 0.000 0.861 289 V CB 1.542 33.362 31.823 -0.005 0.000 0.985 289 V HN 0.734 nan 8.190 nan 0.000 0.436 290 I N 5.962 126.534 120.570 0.003 0.000 2.418 290 I HA 0.503 4.659 4.170 -0.022 0.000 0.287 290 I C -0.777 175.335 176.117 -0.007 0.000 1.008 290 I CA -0.405 60.893 61.300 -0.003 0.000 1.104 290 I CB 1.815 39.817 38.000 0.004 0.000 1.264 290 I HN 0.364 nan 8.210 nan 0.000 0.438 291 L N 7.355 128.568 121.223 -0.016 0.000 2.342 291 L HA 0.522 4.849 4.340 -0.022 0.000 0.271 291 L C -2.040 174.828 176.870 -0.003 0.000 1.008 291 L CA -1.650 53.184 54.840 -0.010 0.000 0.818 291 L CB 1.914 43.964 42.059 -0.015 0.000 1.296 291 L HN 0.372 nan 8.230 nan 0.000 0.427 292 P HA -0.029 nan 4.420 nan 0.000 0.237 292 P C -0.009 177.355 177.300 0.107 0.000 1.723 292 P CA 0.109 63.235 63.100 0.043 0.000 0.882 292 P CB -0.475 31.243 31.700 0.030 0.000 1.810 293 H N 0.792 119.849 119.070 -0.022 0.000 2.750 293 H HA -0.130 4.412 4.556 -0.023 0.000 0.327 293 H C 0.580 175.893 175.328 -0.025 0.000 1.199 293 H CA -0.152 55.882 56.048 -0.023 0.000 1.149 293 H CB -1.084 28.665 29.762 -0.022 0.000 1.543 293 H HN 0.393 nan 8.280 nan 0.000 0.427 294 I N -2.622 118.019 120.570 0.119 0.000 3.941 294 I HA 0.336 4.493 4.170 -0.022 0.000 0.335 294 I C 2.006 178.147 176.117 0.041 0.000 1.402 294 I CA 0.191 61.523 61.300 0.053 0.000 1.112 294 I CB 0.365 38.372 38.000 0.011 0.000 1.043 294 I HN 0.336 nan 8.210 nan 0.000 0.395 295 G N 2.500 111.345 108.800 0.074 0.000 2.624 295 G HA2 -0.364 3.582 3.960 -0.022 0.000 0.221 295 G HA3 -0.364 3.582 3.960 -0.022 0.000 0.221 295 G C 1.464 176.376 174.900 0.020 0.000 1.169 295 G CA 1.499 46.622 45.100 0.039 0.000 0.771 295 G HN 0.631 nan 8.290 nan 0.000 0.598 296 S N -0.228 115.488 115.700 0.026 0.000 2.622 296 S HA 0.633 5.089 4.470 -0.022 0.000 0.236 296 S C 0.806 175.394 174.600 -0.020 0.000 0.956 296 S CA 0.331 58.531 58.200 0.001 0.000 0.971 296 S CB 0.663 63.864 63.200 0.002 0.000 0.782 296 S HN 0.675 nan 8.310 nan 0.000 0.468 297 A N 2.458 125.260 122.820 -0.030 0.000 2.807 297 A HA 0.572 4.879 4.320 -0.022 0.000 0.307 297 A C 0.549 178.074 177.584 -0.099 0.000 1.532 297 A CA -0.420 51.576 52.037 -0.068 0.000 1.215 297 A CB -0.668 18.292 19.000 -0.067 0.000 1.127 297 A HN 0.552 nan 8.150 nan 0.000 0.543 298 T N -2.139 112.355 114.554 -0.100 0.000 2.903 298 T HA 0.495 4.831 4.350 -0.022 0.000 0.299 298 T C 0.589 175.224 174.700 -0.109 0.000 1.093 298 T CA -0.454 61.575 62.100 -0.119 0.000 1.002 298 T CB 0.903 69.746 68.868 -0.041 0.000 1.127 298 T HN 0.481 nan 8.240 nan 0.000 0.488 299 H N 0.163 119.231 119.070 -0.003 0.000 2.321 299 H HA 0.023 4.566 4.556 -0.023 0.000 0.300 299 H C 2.581 177.906 175.328 -0.006 0.000 1.087 299 H CA 1.942 57.987 56.048 -0.005 0.000 1.319 299 H CB 0.123 29.882 29.762 -0.005 0.000 1.379 299 H HN 0.583 nan 8.280 nan 0.000 0.501 300 R N 0.221 120.793 120.500 0.119 0.000 2.094 300 R HA -0.167 4.160 4.340 -0.022 0.000 0.239 300 R C 2.037 178.359 176.300 0.036 0.000 1.137 300 R CA 2.221 58.358 56.100 0.062 0.000 0.943 300 R CB -0.347 29.978 30.300 0.042 0.000 0.850 300 R HN 0.268 nan 8.270 nan 0.000 0.433 301 T N 0.812 115.379 114.554 0.022 0.000 2.684 301 T HA -0.111 4.225 4.350 -0.022 0.000 0.267 301 T C 1.828 176.534 174.700 0.010 0.000 1.036 301 T CA 1.236 63.341 62.100 0.007 0.000 1.148 301 T CB -0.134 68.731 68.868 -0.005 0.000 0.863 301 T HN 0.236 nan 8.240 nan 0.000 0.436 302 R N 1.111 121.622 120.500 0.019 0.000 2.073 302 R HA 0.088 4.415 4.340 -0.022 0.000 0.229 302 R C 2.307 178.626 176.300 0.032 0.000 1.120 302 R CA 0.843 56.956 56.100 0.022 0.000 0.967 302 R CB -0.896 29.420 30.300 0.028 0.000 0.862 302 R HN 0.365 nan 8.270 nan 0.000 0.436 303 N N 0.276 119.006 118.700 0.050 0.000 2.060 303 N HA -0.143 4.583 4.740 -0.022 0.000 0.195 303 N C 1.689 177.208 175.510 0.016 0.000 1.028 303 N CA 2.172 55.242 53.050 0.032 0.000 0.861 303 N CB -0.690 37.818 38.487 0.035 0.000 1.029 303 N HN 0.173 nan 8.380 nan 0.000 0.428 304 T N 0.920 115.482 114.554 0.012 0.000 2.746 304 T HA -0.068 4.268 4.350 -0.022 0.000 0.267 304 T C 1.987 176.685 174.700 -0.004 0.000 1.039 304 T CA 1.227 63.328 62.100 0.002 0.000 1.142 304 T CB -0.195 68.672 68.868 -0.002 0.000 0.866 304 T HN 0.226 nan 8.240 nan 0.000 0.444 305 M N 1.039 120.638 119.600 -0.003 0.000 2.175 305 M HA -0.058 4.409 4.480 -0.022 0.000 0.264 305 M C 2.683 178.984 176.300 0.001 0.000 1.063 305 M CA 1.087 56.383 55.300 -0.006 0.000 1.119 305 M CB -0.424 32.172 32.600 -0.006 0.000 1.377 305 M HN 0.195 nan 8.290 nan 0.000 0.415 306 S N 0.767 116.470 115.700 0.005 0.000 2.368 306 S HA -0.136 4.321 4.470 -0.022 0.000 0.225 306 S C 1.811 176.414 174.600 0.005 0.000 1.030 306 S CA 1.156 59.360 58.200 0.007 0.000 0.999 306 S CB -0.202 63.004 63.200 0.009 0.000 0.844 306 S HN 0.381 nan 8.310 nan 0.000 0.459 307 L N 1.224 122.449 121.223 0.003 0.000 2.056 307 L HA 0.124 4.450 4.340 -0.022 0.000 0.207 307 L C 2.175 179.046 176.870 0.002 0.000 1.078 307 L CA 1.522 56.363 54.840 0.002 0.000 0.749 307 L CB -0.917 41.142 42.059 -0.000 0.000 0.901 307 L HN 0.424 nan 8.230 nan 0.000 0.433 308 L N 0.009 121.231 121.223 -0.002 0.000 1.989 308 L HA -0.156 4.171 4.340 -0.022 0.000 0.211 308 L C 2.554 179.429 176.870 0.007 0.000 1.071 308 L CA 2.249 57.087 54.840 -0.005 0.000 0.749 308 L CB -1.287 40.759 42.059 -0.021 0.000 0.890 308 L HN 0.295 nan 8.230 nan 0.000 0.431 309 A N -0.550 122.278 122.820 0.014 0.000 1.908 309 A HA -0.190 4.116 4.320 -0.022 0.000 0.218 309 A C 2.466 180.066 177.584 0.027 0.000 1.181 309 A CA 2.283 54.338 52.037 0.029 0.000 0.627 309 A CB -1.304 17.715 19.000 0.032 0.000 0.818 309 A HN 0.626 nan 8.150 nan 0.000 0.445 310 A N 0.124 122.954 122.820 0.018 0.000 1.865 310 A HA -0.237 4.069 4.320 -0.022 0.000 0.217 310 A C 1.975 179.570 177.584 0.018 0.000 1.191 310 A CA 1.944 53.990 52.037 0.016 0.000 0.623 310 A CB -0.655 18.350 19.000 0.009 0.000 0.826 310 A HN 0.559 nan 8.150 nan 0.000 0.444 311 N N 0.250 118.959 118.700 0.015 0.000 2.270 311 N HA -0.101 4.625 4.740 -0.022 0.000 0.181 311 N C 1.388 176.910 175.510 0.020 0.000 1.016 311 N CA 1.029 54.087 53.050 0.014 0.000 0.870 311 N CB -0.532 37.960 38.487 0.008 0.000 0.979 311 N HN 0.446 nan 8.380 nan 0.000 0.431 312 N N 1.288 120.004 118.700 0.026 0.000 2.069 312 N HA -0.145 4.581 4.740 -0.022 0.000 0.191 312 N C 1.827 177.361 175.510 0.040 0.000 1.031 312 N CA 0.601 53.674 53.050 0.038 0.000 0.852 312 N CB -0.466 38.053 38.487 0.054 0.000 1.018 312 N HN 0.227 nan 8.380 nan 0.000 0.423 313 L N 0.926 122.173 121.223 0.040 0.000 2.023 313 L HA 0.007 4.334 4.340 -0.022 0.000 0.205 313 L C 2.101 178.993 176.870 0.036 0.000 1.073 313 L CA 1.114 55.979 54.840 0.043 0.000 0.745 313 L CB -0.440 41.647 42.059 0.045 0.000 0.900 313 L HN 0.081 nan 8.230 nan 0.000 0.435 314 L N -0.446 120.793 121.223 0.027 0.000 2.012 314 L HA -0.214 4.113 4.340 -0.022 0.000 0.210 314 L C 2.758 179.639 176.870 0.018 0.000 1.073 314 L CA 1.297 56.149 54.840 0.020 0.000 0.748 314 L CB -1.134 40.933 42.059 0.014 0.000 0.891 314 L HN 0.402 nan 8.230 nan 0.000 0.431 315 A N 0.565 123.396 122.820 0.019 0.000 1.865 315 A HA -0.162 4.145 4.320 -0.022 0.000 0.217 315 A C 2.437 180.033 177.584 0.021 0.000 1.191 315 A CA 1.889 53.936 52.037 0.018 0.000 0.623 315 A CB -1.462 17.549 19.000 0.018 0.000 0.826 315 A HN 0.451 nan 8.150 nan 0.000 0.444 316 G N -0.327 108.490 108.800 0.028 0.000 2.505 316 G HA2 -0.224 3.723 3.960 -0.022 0.000 0.220 316 G HA3 -0.224 3.723 3.960 -0.022 0.000 0.220 316 G C 1.376 176.296 174.900 0.033 0.000 1.145 316 G CA 1.343 46.463 45.100 0.032 0.000 0.761 316 G HN 0.351 nan 8.290 nan 0.000 0.571 317 L N 0.240 121.483 121.223 0.033 0.000 2.083 317 L HA 0.050 4.377 4.340 -0.022 0.000 0.209 317 L C 2.733 179.610 176.870 0.013 0.000 1.083 317 L CA 1.403 56.261 54.840 0.030 0.000 0.752 317 L CB -0.565 41.509 42.059 0.024 0.000 0.899 317 L HN 0.207 nan 8.230 nan 0.000 0.433 318 R N -1.035 119.471 120.500 0.009 0.000 2.334 318 R HA 0.255 4.582 4.340 -0.022 0.000 0.220 318 R C 1.045 177.349 176.300 0.006 0.000 0.917 318 R CA 0.573 56.675 56.100 0.002 0.000 1.073 318 R CB -0.032 30.268 30.300 0.001 0.000 1.056 318 R HN 0.386 nan 8.270 nan 0.000 0.506 319 G N 1.658 110.465 108.800 0.012 0.000 2.198 319 G HA2 -0.309 3.638 3.960 -0.022 0.000 0.260 319 G HA3 -0.309 3.638 3.960 -0.022 0.000 0.260 319 G C -0.323 174.583 174.900 0.011 0.000 1.025 319 G CA 0.232 45.339 45.100 0.013 0.000 0.769 319 G HN 0.406 nan 8.290 nan 0.000 0.507 320 E N 0.010 120.217 120.200 0.012 0.000 2.232 320 E HA 0.515 4.851 4.350 -0.022 0.000 0.264 320 E C -2.363 174.246 176.600 0.015 0.000 0.973 320 E CA -2.291 54.116 56.400 0.012 0.000 0.849 320 E CB 1.136 30.842 29.700 0.010 0.000 1.198 320 E HN 0.108 nan 8.360 nan 0.000 0.407 321 P HA -0.036 nan 4.420 nan 0.000 0.267 321 P C -0.933 176.379 177.300 0.020 0.000 1.200 321 P CA 0.607 63.717 63.100 0.017 0.000 0.772 321 P CB 0.436 32.144 31.700 0.014 0.000 0.855 322 M N 4.537 124.153 119.600 0.026 0.000 2.318 322 M HA 0.259 4.726 4.480 -0.022 0.000 0.347 322 M C -1.277 175.039 176.300 0.025 0.000 1.175 322 M CA -1.781 53.537 55.300 0.030 0.000 1.075 322 M CB 1.241 33.868 32.600 0.044 0.000 1.614 322 M HN 0.281 nan 8.290 nan 0.000 0.456 323 P HA -0.095 nan 4.420 nan 0.000 0.216 323 P C -0.424 176.879 177.300 0.005 0.000 1.153 323 P CA 1.120 64.224 63.100 0.007 0.000 0.858 323 P CB 0.311 32.011 31.700 -0.000 0.000 0.789 324 S N -0.734 114.975 115.700 0.015 0.000 2.293 324 S HA 0.164 4.620 4.470 -0.022 0.000 0.154 324 S C -0.512 174.165 174.600 0.128 0.000 1.602 324 S CA -0.668 57.544 58.200 0.021 0.000 1.260 324 S CB 0.305 63.449 63.200 -0.094 0.000 1.270 324 S HN 0.097 nan 8.310 nan 0.000 0.416 325 E N 2.077 122.357 120.200 0.133 0.000 2.354 325 E HA 0.363 4.700 4.350 -0.022 0.000 0.269 325 E C -0.612 176.115 176.600 0.213 0.000 1.036 325 E CA -0.660 55.830 56.400 0.150 0.000 0.876 325 E CB 0.598 30.346 29.700 0.080 0.000 1.009 325 E HN 0.391 nan 8.360 nan 0.000 0.416 326 L N 5.396 126.699 121.223 0.134 0.000 2.265 326 L HA 0.250 4.577 4.340 -0.022 0.000 0.288 326 L C -0.716 176.122 176.870 -0.053 0.000 1.058 326 L CA -0.255 54.544 54.840 -0.070 0.000 0.809 326 L CB 0.522 42.315 42.059 -0.444 0.000 1.179 326 L HN 0.402 nan 8.230 nan 0.000 0.429 327 K N 5.902 126.282 120.400 -0.033 0.000 2.156 327 K HA 0.507 4.814 4.320 -0.022 0.000 0.271 327 K C -0.106 176.466 176.600 -0.047 0.000 0.995 327 K CA -0.791 55.480 56.287 -0.028 0.000 0.890 327 K CB 1.284 33.782 32.500 -0.004 0.000 1.073 327 K HN 0.679 nan 8.250 nan 0.000 0.454 328 L N 0.000 121.197 121.223 -0.043 0.000 2.949 328 L HA 0.000 4.327 4.340 -0.022 0.000 0.249 328 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 328 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 328 L HN 0.000 nan 8.230 nan 0.000 0.502