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 2fiy_1_A DATA FIRST_RESID 19 DATA SEQUENCE PHLHQPSRDL FARRGERLLQ LAEGHPMGDY LRLVAGLCRL QQALLDNPPA DATA SEQUENCE LAPLDPERLR KSREHGMPPL AYDLLVREGA WLPWLDALLA GYPAPANAAV DATA SEQUENCE GAALEQLREA EEGQRKAWAI ALLSGQFDLL PAALVPFLGA ALQVAWSHWL DATA SEQUENCE LGLEEGAVVE TESRTLCPAC GSPPMAGMIR QXXXXTGLRY LSCSLCACEW DATA SEQUENCE HYVRIKCSHC EESKHLAYLS LEHXGQPAEK AVLRAETCPS CQGYLKQFYL DATA SEQUENCE EFDRHADALA DDLASLALDM RLAEDGYLRR SPNLLLAPGG 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 19 P HA 0.000 nan 4.420 nan 0.000 0.216 19 P C 0.000 177.350 177.300 0.084 0.000 1.155 19 P CA 0.000 63.145 63.100 0.075 0.000 0.800 19 P CB 0.000 31.774 31.700 0.124 0.000 0.726 20 H N 0.812 119.898 119.070 0.026 0.000 2.457 20 H HA 0.211 4.767 4.556 -0.000 0.000 0.294 20 H C -0.014 175.433 175.328 0.198 0.000 1.064 20 H CA 1.196 57.302 56.048 0.097 0.000 1.330 20 H CB 0.343 30.157 29.762 0.087 0.000 1.395 20 H HN 0.195 nan 8.280 nan 0.000 0.541 21 L N 0.615 121.893 121.223 0.092 0.000 2.401 21 L HA 0.318 4.658 4.340 -0.000 0.000 0.266 21 L C -1.342 175.486 176.870 -0.070 0.000 0.991 21 L CA -0.500 54.386 54.840 0.076 0.000 0.818 21 L CB 2.053 44.233 42.059 0.202 0.000 1.321 21 L HN 0.247 nan 8.230 nan 0.000 0.413 22 H N 2.414 121.526 119.070 0.069 0.000 2.727 22 H HA 0.384 4.940 4.556 -0.000 0.000 0.330 22 H C -0.851 174.490 175.328 0.020 0.000 0.986 22 H CA -0.698 55.336 56.048 -0.024 0.000 1.251 22 H CB 1.695 31.348 29.762 -0.181 0.000 1.493 22 H HN 0.522 nan 8.280 nan 0.000 0.515 23 Q N 4.168 124.055 119.800 0.146 0.000 2.392 23 Q HA 0.121 4.461 4.340 -0.000 0.000 0.262 23 Q C -1.962 174.062 176.000 0.040 0.000 1.003 23 Q CA -1.766 54.091 55.803 0.090 0.000 0.888 23 Q CB 0.756 29.535 28.738 0.068 0.000 1.260 23 Q HN 0.467 nan 8.270 nan 0.000 0.435 24 P HA -0.029 nan 4.420 nan 0.000 0.274 24 P C -0.595 176.664 177.300 -0.068 0.000 1.246 24 P CA -0.272 62.796 63.100 -0.055 0.000 0.795 24 P CB 0.848 32.490 31.700 -0.097 0.000 1.006 25 S N 0.372 116.015 115.700 -0.095 0.000 2.568 25 S HA 0.009 4.479 4.470 -0.000 0.000 0.282 25 S C 1.375 175.927 174.600 -0.079 0.000 1.338 25 S CA -0.216 57.937 58.200 -0.078 0.000 1.045 25 S CB -0.021 63.130 63.200 -0.082 0.000 0.873 25 S HN 0.301 nan 8.310 nan 0.000 0.516 26 R N 1.439 121.917 120.500 -0.037 0.000 2.285 26 R HA 0.021 4.361 4.340 -0.000 0.000 0.213 26 R C 0.158 176.456 176.300 -0.003 0.000 1.068 26 R CA 0.948 57.043 56.100 -0.008 0.000 1.004 26 R CB -0.026 30.288 30.300 0.023 0.000 0.873 26 R HN 0.594 nan 8.270 nan 0.000 0.467 27 D N 0.392 120.774 120.400 -0.030 0.000 2.463 27 D HA -0.016 4.624 4.640 -0.000 0.000 0.224 27 D C 1.436 177.693 176.300 -0.071 0.000 1.174 27 D CA 0.032 54.021 54.000 -0.017 0.000 0.829 27 D CB 0.545 41.339 40.800 -0.010 0.000 0.993 27 D HN 0.120 nan 8.370 nan 0.000 0.497 28 L N -1.325 119.783 121.223 -0.192 0.000 2.079 28 L HA -0.119 4.220 4.340 -0.000 0.000 0.210 28 L C 1.573 178.271 176.870 -0.287 0.000 1.081 28 L CA 1.804 56.456 54.840 -0.313 0.000 0.752 28 L CB -0.999 40.755 42.059 -0.508 0.000 0.896 28 L HN -0.174 nan 8.230 nan 0.000 0.433 29 F N 0.672 120.611 119.950 -0.019 0.000 2.234 29 F HA 0.167 4.694 4.527 -0.000 0.000 0.296 29 F C 2.658 178.440 175.800 -0.028 0.000 1.089 29 F CA 0.988 58.973 58.000 -0.025 0.000 1.343 29 F CB -1.353 37.633 39.000 -0.022 0.000 1.040 29 F HN 0.219 nan 8.300 nan 0.000 0.498 30 A N 0.508 123.408 122.820 0.134 0.000 1.877 30 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 30 A C 2.343 179.934 177.584 0.012 0.000 1.186 30 A CA 1.639 53.711 52.037 0.058 0.000 0.620 30 A CB -0.688 18.335 19.000 0.038 0.000 0.822 30 A HN 0.298 nan 8.150 nan 0.000 0.443 31 R N -1.163 119.330 120.500 -0.011 0.000 2.081 31 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 31 R C 2.532 178.806 176.300 -0.043 0.000 1.131 31 R CA 1.511 57.588 56.100 -0.039 0.000 0.960 31 R CB -0.291 29.980 30.300 -0.048 0.000 0.856 31 R HN 0.566 nan 8.270 nan 0.000 0.436 32 R N 0.239 120.722 120.500 -0.029 0.000 2.083 32 R HA -0.121 4.219 4.340 -0.000 0.000 0.237 32 R C 2.323 178.608 176.300 -0.026 0.000 1.137 32 R CA 1.790 57.875 56.100 -0.025 0.000 0.951 32 R CB -0.595 29.719 30.300 0.022 0.000 0.851 32 R HN 0.326 nan 8.270 nan 0.000 0.434 33 G N 0.333 109.132 108.800 -0.002 0.000 2.446 33 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 33 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 33 G C 1.109 175.981 174.900 -0.047 0.000 1.168 33 G CA 1.057 46.143 45.100 -0.023 0.000 0.771 33 G HN 0.448 nan 8.290 nan 0.000 0.551 34 E N -0.251 119.920 120.200 -0.049 0.000 2.077 34 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 34 E C 2.598 179.147 176.600 -0.084 0.000 0.989 34 E CA 0.898 57.256 56.400 -0.070 0.000 0.800 34 E CB -0.069 29.581 29.700 -0.084 0.000 0.746 34 E HN 0.217 nan 8.360 nan 0.000 0.452 35 R N 1.222 121.671 120.500 -0.085 0.000 2.075 35 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 35 R C 2.058 178.306 176.300 -0.086 0.000 1.126 35 R CA 1.178 57.226 56.100 -0.087 0.000 0.963 35 R CB -0.642 29.607 30.300 -0.085 0.000 0.858 35 R HN 0.165 nan 8.270 nan 0.000 0.435 36 L N -0.053 121.116 121.223 -0.090 0.000 2.012 36 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 36 L C 2.332 179.146 176.870 -0.093 0.000 1.073 36 L CA 1.385 56.161 54.840 -0.106 0.000 0.748 36 L CB -0.469 41.521 42.059 -0.115 0.000 0.891 36 L HN 0.222 nan 8.230 nan 0.000 0.431 37 L N -0.734 120.445 121.223 -0.074 0.000 2.046 37 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 37 L C 2.698 179.543 176.870 -0.041 0.000 1.077 37 L CA 1.403 56.209 54.840 -0.056 0.000 0.747 37 L CB -0.554 41.475 42.059 -0.049 0.000 0.896 37 L HN 0.432 nan 8.230 nan 0.000 0.432 38 Q N 0.549 120.321 119.800 -0.047 0.000 2.084 38 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 38 Q C 2.335 178.334 176.000 -0.001 0.000 0.978 38 Q CA 1.452 57.239 55.803 -0.028 0.000 0.844 38 Q CB -0.011 28.699 28.738 -0.046 0.000 0.898 38 Q HN 0.520 nan 8.270 nan 0.000 0.426 39 L N 0.155 121.366 121.223 -0.020 0.000 2.217 39 L HA -0.049 4.291 4.340 -0.000 0.000 0.211 39 L C 2.474 179.354 176.870 0.017 0.000 1.107 39 L CA 0.659 55.503 54.840 0.007 0.000 0.783 39 L CB -0.467 41.559 42.059 -0.055 0.000 0.919 39 L HN 0.268 nan 8.230 nan 0.000 0.442 40 A N -0.474 122.325 122.820 -0.035 0.000 2.067 40 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 40 A C 1.110 178.743 177.584 0.081 0.000 1.158 40 A CA 0.489 52.517 52.037 -0.016 0.000 0.661 40 A CB -0.356 18.619 19.000 -0.042 0.000 0.801 40 A HN 0.274 nan 8.150 nan 0.000 0.452 41 E N -0.236 120.006 120.200 0.070 0.000 2.351 41 E HA 0.387 4.736 4.350 -0.000 0.000 0.266 41 E C 1.091 177.747 176.600 0.094 0.000 1.031 41 E CA 0.887 57.327 56.400 0.068 0.000 0.911 41 E CB -0.203 29.526 29.700 0.047 0.000 0.986 41 E HN 0.702 nan 8.360 nan 0.000 0.446 42 G N 3.736 112.581 108.800 0.075 0.000 2.179 42 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 42 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 42 G C -0.090 174.850 174.900 0.067 0.000 1.010 42 G CA 0.744 45.876 45.100 0.054 0.000 0.736 42 G HN 0.752 nan 8.290 nan 0.000 0.513 43 H N 0.157 119.240 119.070 0.022 0.000 2.458 43 H HA 0.512 5.068 4.556 -0.000 0.000 0.330 43 H C -0.538 174.807 175.328 0.028 0.000 1.111 43 H CA -1.367 54.700 56.048 0.031 0.000 1.245 43 H CB 1.512 31.308 29.762 0.056 0.000 1.456 43 H HN -0.004 nan 8.280 nan 0.000 0.488 44 P HA -0.174 nan 4.420 nan 0.000 0.216 44 P C 0.418 177.807 177.300 0.149 0.000 1.150 44 P CA 1.538 64.635 63.100 -0.005 0.000 0.843 44 P CB 0.238 31.877 31.700 -0.102 0.000 0.787 45 M N -1.468 118.367 119.600 0.391 0.000 2.655 45 M HA 0.276 4.756 4.480 -0.000 0.000 0.311 45 M C 1.622 178.085 176.300 0.271 0.000 1.229 45 M CA -0.062 55.431 55.300 0.323 0.000 0.972 45 M CB 0.141 32.931 32.600 0.316 0.000 1.366 45 M HN -0.121 nan 8.290 nan 0.000 0.500 46 G N 0.890 109.829 108.800 0.231 0.000 2.422 46 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 46 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 46 G C 1.045 175.985 174.900 0.066 0.000 1.146 46 G CA 0.935 46.102 45.100 0.111 0.000 0.769 46 G HN 0.332 nan 8.290 nan 0.000 0.547 47 D N -0.552 119.904 120.400 0.094 0.000 2.097 47 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 47 D C 1.939 178.292 176.300 0.087 0.000 0.989 47 D CA 0.882 54.928 54.000 0.077 0.000 0.827 47 D CB -0.430 40.420 40.800 0.083 0.000 0.966 47 D HN 0.368 nan 8.370 nan 0.000 0.456 48 Y N 1.590 121.898 120.300 0.015 0.000 2.097 48 Y HA -0.192 4.358 4.550 -0.000 0.000 0.282 48 Y C 2.162 178.051 175.900 -0.018 0.000 1.152 48 Y CA 1.425 59.527 58.100 0.003 0.000 1.136 48 Y CB -0.583 37.878 38.460 0.002 0.000 0.975 48 Y HN -0.071 nan 8.280 nan 0.000 0.498 49 L N -0.127 120.965 121.223 -0.219 0.000 2.079 49 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 49 L C 2.641 179.367 176.870 -0.240 0.000 1.081 49 L CA 1.676 56.328 54.840 -0.314 0.000 0.752 49 L CB -0.562 41.372 42.059 -0.209 0.000 0.896 49 L HN 0.198 nan 8.230 nan 0.000 0.433 50 R N -0.641 119.776 120.500 -0.137 0.000 2.115 50 R HA -0.137 4.203 4.340 -0.000 0.000 0.230 50 R C 2.184 178.427 176.300 -0.095 0.000 1.111 50 R CA 0.849 56.893 56.100 -0.092 0.000 0.976 50 R CB -0.252 30.023 30.300 -0.042 0.000 0.870 50 R HN 0.163 nan 8.270 nan 0.000 0.445 51 L N 0.223 121.381 121.223 -0.108 0.000 2.017 51 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 51 L C 2.213 179.017 176.870 -0.111 0.000 1.073 51 L CA 1.517 56.315 54.840 -0.069 0.000 0.745 51 L CB -0.527 41.516 42.059 -0.028 0.000 0.894 51 L HN -0.049 nan 8.230 nan 0.000 0.432 52 V N -0.507 119.239 119.914 -0.280 0.000 2.407 52 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 52 V C 2.715 178.727 176.094 -0.137 0.000 1.055 52 V CA 1.414 63.560 62.300 -0.256 0.000 1.049 52 V CB -1.352 30.220 31.823 -0.418 0.000 0.662 52 V HN 0.511 nan 8.190 nan 0.000 0.455 53 A N 0.895 123.636 122.820 -0.132 0.000 1.917 53 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 53 A C 2.461 180.016 177.584 -0.049 0.000 1.182 53 A CA 2.157 54.147 52.037 -0.078 0.000 0.633 53 A CB -1.347 17.607 19.000 -0.078 0.000 0.819 53 A HN 0.535 nan 8.150 nan 0.000 0.448 54 G N -0.318 108.454 108.800 -0.047 0.000 2.440 54 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 54 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 54 G C 1.478 176.363 174.900 -0.025 0.000 1.154 54 G CA 1.297 46.370 45.100 -0.046 0.000 0.767 54 G HN 0.501 nan 8.290 nan 0.000 0.552 55 L N 0.681 121.925 121.223 0.035 0.000 2.046 55 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 55 L C 2.793 179.667 176.870 0.007 0.000 1.077 55 L CA 1.488 56.385 54.840 0.095 0.000 0.747 55 L CB -0.850 41.273 42.059 0.107 0.000 0.896 55 L HN 0.283 nan 8.230 nan 0.000 0.432 56 C N -0.449 118.845 119.300 -0.010 0.000 2.425 56 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 56 C C 2.755 177.756 174.990 0.017 0.000 1.280 56 C CA 0.579 59.603 59.018 0.011 0.000 1.744 56 C CB -1.054 26.718 27.740 0.055 0.000 1.989 56 C HN 0.494 nan 8.230 nan 0.000 0.491 57 R N 0.349 120.850 120.500 0.002 0.000 2.091 57 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 57 R C 2.262 178.555 176.300 -0.012 0.000 1.136 57 R CA 1.107 57.208 56.100 0.001 0.000 0.959 57 R CB -0.564 29.724 30.300 -0.020 0.000 0.856 57 R HN 0.540 nan 8.270 nan 0.000 0.437 58 L N 1.176 122.381 121.223 -0.031 0.000 2.017 58 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 58 L C 2.311 179.148 176.870 -0.054 0.000 1.073 58 L CA 1.598 56.423 54.840 -0.025 0.000 0.745 58 L CB -0.261 41.804 42.059 0.011 0.000 0.894 58 L HN 0.312 nan 8.230 nan 0.000 0.432 59 Q N -0.816 118.889 119.800 -0.159 0.000 2.112 59 Q HA -0.336 4.004 4.340 -0.000 0.000 0.206 59 Q C 2.112 177.952 176.000 -0.268 0.000 0.987 59 Q CA 2.140 57.681 55.803 -0.437 0.000 0.858 59 Q CB -0.151 27.987 28.738 -1.000 0.000 0.905 59 Q HN 0.448 nan 8.270 nan 0.000 0.420 60 Q N 0.400 120.191 119.800 -0.016 0.000 2.050 60 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 60 Q C 1.895 177.957 176.000 0.102 0.000 0.980 60 Q CA 1.829 57.723 55.803 0.153 0.000 0.840 60 Q CB -0.421 28.412 28.738 0.157 0.000 0.898 60 Q HN 0.379 nan 8.270 nan 0.000 0.424 61 A N 0.066 122.921 122.820 0.058 0.000 1.902 61 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 61 A C 2.121 179.761 177.584 0.093 0.000 1.181 61 A CA 1.514 53.587 52.037 0.061 0.000 0.623 61 A CB -0.799 18.221 19.000 0.033 0.000 0.818 61 A HN 0.448 nan 8.150 nan 0.000 0.443 62 L N -1.291 119.995 121.223 0.105 0.000 1.994 62 L HA -0.166 4.173 4.340 -0.000 0.000 0.208 62 L C 2.544 179.622 176.870 0.347 0.000 1.071 62 L CA 1.299 56.276 54.840 0.230 0.000 0.745 62 L CB -0.590 41.622 42.059 0.256 0.000 0.892 62 L HN 0.450 nan 8.230 nan 0.000 0.431 63 L N -0.118 121.230 121.223 0.209 0.000 2.079 63 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 63 L C 1.839 178.869 176.870 0.267 0.000 1.081 63 L CA 1.856 56.842 54.840 0.243 0.000 0.752 63 L CB -0.601 41.601 42.059 0.239 0.000 0.896 63 L HN 0.225 nan 8.230 nan 0.000 0.433 64 D N -0.708 119.807 120.400 0.191 0.000 2.347 64 D HA -0.034 4.606 4.640 -0.000 0.000 0.215 64 D C 0.533 176.909 176.300 0.126 0.000 0.976 64 D CA 0.603 54.691 54.000 0.147 0.000 0.884 64 D CB -0.055 40.808 40.800 0.105 0.000 0.915 64 D HN 0.341 nan 8.370 nan 0.000 0.526 65 N N 0.753 119.531 118.700 0.130 0.000 2.711 65 N HA 0.145 4.885 4.740 -0.000 0.000 0.263 65 N C -2.841 172.675 175.510 0.011 0.000 1.667 65 N CA -1.040 52.048 53.050 0.064 0.000 0.785 65 N CB 1.588 40.099 38.487 0.040 0.000 1.231 65 N HN -0.139 nan 8.380 nan 0.000 0.503 66 P HA 0.225 nan 4.420 nan 0.000 0.269 66 P C -2.301 174.744 177.300 -0.426 0.000 1.209 66 P CA -0.627 62.284 63.100 -0.314 0.000 0.776 66 P CB 0.134 31.666 31.700 -0.280 0.000 0.876 67 P HA 0.157 nan 4.420 nan 0.000 0.275 67 P C -0.755 176.303 177.300 -0.405 0.000 1.266 67 P CA -0.477 62.336 63.100 -0.478 0.000 0.793 67 P CB 0.387 31.759 31.700 -0.545 0.000 1.074 68 A N 1.256 123.923 122.820 -0.255 0.000 2.545 68 A HA 0.315 4.635 4.320 -0.000 0.000 0.253 68 A C 0.090 177.557 177.584 -0.194 0.000 1.074 68 A CA 0.255 52.187 52.037 -0.175 0.000 0.760 68 A CB -1.117 17.814 19.000 -0.116 0.000 1.005 68 A HN 0.451 nan 8.150 nan 0.000 0.506 69 L N 1.974 123.120 121.223 -0.128 0.000 2.370 69 L HA 0.639 4.979 4.340 -0.000 0.000 0.266 69 L C 0.614 177.506 176.870 0.038 0.000 1.002 69 L CA -0.800 54.001 54.840 -0.064 0.000 0.818 69 L CB 2.042 44.082 42.059 -0.032 0.000 1.325 69 L HN 0.763 nan 8.230 nan 0.000 0.418 70 A N 3.421 126.282 122.820 0.068 0.000 2.488 70 A HA 0.520 4.840 4.320 -0.000 0.000 0.249 70 A C -2.111 175.557 177.584 0.139 0.000 1.083 70 A CA -0.794 51.291 52.037 0.080 0.000 0.768 70 A CB -0.679 18.360 19.000 0.064 0.000 1.017 70 A HN 0.460 nan 8.150 nan 0.000 0.496 71 P HA 0.264 nan 4.420 nan 0.000 0.274 71 P C -0.567 176.765 177.300 0.054 0.000 1.246 71 P CA -0.446 62.724 63.100 0.115 0.000 0.795 71 P CB 0.502 32.245 31.700 0.073 0.000 1.006 72 L N 1.444 122.671 121.223 0.007 0.000 2.477 72 L HA 0.046 4.386 4.340 -0.000 0.000 0.272 72 L C 1.107 177.935 176.870 -0.071 0.000 1.157 72 L CA -0.090 54.676 54.840 -0.123 0.000 0.889 72 L CB -0.441 41.488 42.059 -0.217 0.000 1.158 72 L HN 0.420 nan 8.230 nan 0.000 0.473 73 D N 7.056 127.411 120.400 -0.077 0.000 2.479 73 D HA -0.032 4.607 4.640 -0.000 0.000 0.257 73 D C -1.239 175.032 176.300 -0.049 0.000 1.230 73 D CA -1.230 52.740 54.000 -0.051 0.000 0.912 73 D CB 1.185 41.953 40.800 -0.053 0.000 1.130 73 D HN 0.313 nan 8.370 nan 0.000 0.515 74 P HA -0.139 nan 4.420 nan 0.000 0.223 74 P C 1.043 178.331 177.300 -0.019 0.000 1.151 74 P CA 0.732 63.818 63.100 -0.023 0.000 0.787 74 P CB 0.519 32.212 31.700 -0.011 0.000 0.788 75 E N 0.546 120.735 120.200 -0.018 0.000 2.072 75 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 75 E C 2.364 178.956 176.600 -0.015 0.000 0.982 75 E CA 0.858 57.251 56.400 -0.011 0.000 0.803 75 E CB -0.708 28.986 29.700 -0.009 0.000 0.755 75 E HN -0.172 nan 8.360 nan 0.000 0.453 76 R N 0.132 120.614 120.500 -0.030 0.000 2.096 76 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 76 R C 2.019 178.294 176.300 -0.041 0.000 1.127 76 R CA 0.898 56.973 56.100 -0.041 0.000 0.968 76 R CB -0.652 29.612 30.300 -0.060 0.000 0.861 76 R HN 0.289 nan 8.270 nan 0.000 0.440 77 L N 1.120 122.314 121.223 -0.048 0.000 2.012 77 L HA -0.134 4.205 4.340 -0.000 0.000 0.210 77 L C 2.681 179.543 176.870 -0.014 0.000 1.073 77 L CA 1.734 56.549 54.840 -0.042 0.000 0.748 77 L CB -0.895 41.136 42.059 -0.047 0.000 0.891 77 L HN 0.168 nan 8.230 nan 0.000 0.431 78 R N -0.476 120.021 120.500 -0.005 0.000 2.081 78 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 78 R C 2.288 178.609 176.300 0.034 0.000 1.131 78 R CA 1.568 57.674 56.100 0.009 0.000 0.960 78 R CB -0.004 30.300 30.300 0.007 0.000 0.856 78 R HN 0.305 nan 8.270 nan 0.000 0.436 79 K N -0.105 120.323 120.400 0.048 0.000 2.025 79 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 79 K C 2.199 178.900 176.600 0.168 0.000 1.049 79 K CA 1.734 58.096 56.287 0.126 0.000 0.933 79 K CB -0.085 32.456 32.500 0.069 0.000 0.714 79 K HN 0.243 nan 8.250 nan 0.000 0.438 80 S N 1.036 116.770 115.700 0.057 0.000 2.382 80 S HA -0.187 4.283 4.470 -0.000 0.000 0.228 80 S C 2.099 176.738 174.600 0.065 0.000 1.027 80 S CA 0.989 59.214 58.200 0.041 0.000 0.991 80 S CB -0.204 62.988 63.200 -0.014 0.000 0.823 80 S HN 0.240 nan 8.310 nan 0.000 0.469 81 R N 1.174 121.700 120.500 0.042 0.000 2.075 81 R HA -0.037 4.303 4.340 -0.000 0.000 0.232 81 R C 2.533 178.847 176.300 0.023 0.000 1.126 81 R CA 1.566 57.681 56.100 0.025 0.000 0.963 81 R CB -0.416 29.891 30.300 0.011 0.000 0.858 81 R HN 0.706 nan 8.270 nan 0.000 0.435 82 E N -0.547 119.670 120.200 0.028 0.000 2.209 82 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 82 E C 0.905 177.433 176.600 -0.120 0.000 0.993 82 E CA 1.056 57.431 56.400 -0.041 0.000 0.819 82 E CB 0.063 29.735 29.700 -0.046 0.000 0.745 82 E HN 0.535 nan 8.360 nan 0.000 0.477 83 H N -1.343 117.717 119.070 -0.018 0.000 2.529 83 H HA 0.142 4.697 4.556 -0.000 0.000 0.277 83 H C 0.901 176.218 175.328 -0.019 0.000 1.004 83 H CA 0.549 56.586 56.048 -0.018 0.000 1.167 83 H CB 0.911 30.661 29.762 -0.020 0.000 1.445 83 H HN 0.356 nan 8.280 nan 0.000 0.554 84 G N 1.730 110.563 108.800 0.056 0.000 2.249 84 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.273 84 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.273 84 G C 0.202 175.118 174.900 0.026 0.000 1.036 84 G CA 0.193 45.309 45.100 0.026 0.000 0.824 84 G HN 0.120 nan 8.290 nan 0.000 0.504 85 M N -0.486 119.135 119.600 0.036 0.000 2.478 85 M HA 0.417 4.896 4.480 -0.000 0.000 0.327 85 M C -2.311 173.989 176.300 -0.001 0.000 1.187 85 M CA -2.952 52.354 55.300 0.010 0.000 1.022 85 M CB 0.712 33.314 32.600 0.003 0.000 1.629 85 M HN -0.169 nan 8.290 nan 0.000 0.461 86 P HA 0.082 nan 4.420 nan 0.000 0.264 86 P C -1.841 175.462 177.300 0.006 0.000 1.193 86 P CA -0.647 62.451 63.100 -0.003 0.000 0.763 86 P CB -0.125 31.577 31.700 0.004 0.000 0.810 87 P HA -0.083 nan 4.420 nan 0.000 0.220 87 P C 0.487 177.767 177.300 -0.033 0.000 1.148 87 P CA 1.497 64.588 63.100 -0.015 0.000 0.803 87 P CB 0.225 31.920 31.700 -0.009 0.000 0.782 88 L N -1.056 120.192 121.223 0.041 0.000 3.062 88 L HA 0.395 4.734 4.340 -0.000 0.000 0.255 88 L C 0.599 177.639 176.870 0.283 0.000 1.274 88 L CA -0.932 53.966 54.840 0.097 0.000 1.047 88 L CB -0.291 41.893 42.059 0.208 0.000 1.402 88 L HN -0.202 nan 8.230 nan 0.000 0.550 89 A N 0.390 123.287 122.820 0.128 0.000 2.567 89 A HA -0.156 4.164 4.320 -0.000 0.000 0.263 89 A C 1.117 178.790 177.584 0.148 0.000 1.030 89 A CA 0.383 52.466 52.037 0.076 0.000 0.833 89 A CB -0.421 18.553 19.000 -0.043 0.000 0.924 89 A HN 0.602 nan 8.150 nan 0.000 0.518 90 Y N 1.152 121.564 120.300 0.186 0.000 2.181 90 Y HA -0.208 4.342 4.550 -0.000 0.000 0.288 90 Y C 1.651 177.654 175.900 0.171 0.000 1.146 90 Y CA 1.563 59.771 58.100 0.180 0.000 1.164 90 Y CB -0.398 37.934 38.460 -0.213 0.000 0.982 90 Y HN 0.643 nan 8.280 nan 0.000 0.515 91 D N 0.695 120.807 120.400 -0.480 0.000 2.117 91 D HA -0.174 4.466 4.640 -0.000 0.000 0.198 91 D C 2.218 178.519 176.300 0.002 0.000 0.982 91 D CA 1.262 55.131 54.000 -0.219 0.000 0.828 91 D CB -0.132 40.425 40.800 -0.404 0.000 0.967 91 D HN 0.480 nan 8.370 nan 0.000 0.464 92 L N 0.577 121.785 121.223 -0.025 0.000 1.989 92 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 92 L C 2.717 179.662 176.870 0.125 0.000 1.071 92 L CA 0.928 55.786 54.840 0.030 0.000 0.749 92 L CB -0.205 41.842 42.059 -0.019 0.000 0.890 92 L HN 0.110 nan 8.230 nan 0.000 0.431 93 L N -1.599 119.742 121.223 0.197 0.000 2.093 93 L HA -0.194 4.145 4.340 -0.000 0.000 0.208 93 L C 2.501 179.693 176.870 0.536 0.000 1.085 93 L CA 0.698 55.686 54.840 0.248 0.000 0.755 93 L CB -0.353 41.769 42.059 0.105 0.000 0.904 93 L HN 0.159 nan 8.230 nan 0.000 0.435 94 V N 0.249 120.543 119.914 0.633 0.000 2.407 94 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 94 V C 2.632 179.117 176.094 0.653 0.000 1.055 94 V CA 1.735 64.434 62.300 0.664 0.000 1.049 94 V CB -0.314 31.701 31.823 0.320 0.000 0.662 94 V HN 0.425 nan 8.190 nan 0.000 0.455 95 R N -0.461 120.268 120.500 0.381 0.000 2.115 95 R HA -0.129 4.211 4.340 -0.000 0.000 0.230 95 R C 2.162 178.598 176.300 0.228 0.000 1.111 95 R CA 1.638 57.897 56.100 0.266 0.000 0.976 95 R CB -0.220 30.172 30.300 0.153 0.000 0.870 95 R HN 0.614 nan 8.270 nan 0.000 0.445 96 E N -0.614 119.724 120.200 0.230 0.000 2.204 96 E HA -0.059 4.291 4.350 -0.000 0.000 0.194 96 E C 1.050 177.729 176.600 0.131 0.000 0.989 96 E CA 0.702 57.191 56.400 0.147 0.000 0.824 96 E CB 0.141 29.904 29.700 0.104 0.000 0.756 96 E HN 0.546 nan 8.360 nan 0.000 0.477 97 G N 0.285 109.211 108.800 0.210 0.000 2.159 97 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.256 97 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.256 97 G C 0.983 175.751 174.900 -0.219 0.000 0.977 97 G CA 0.403 45.425 45.100 -0.131 0.000 0.652 97 G HN 0.427 nan 8.290 nan 0.000 0.531 98 A N 0.595 123.485 122.820 0.115 0.000 2.172 98 A HA 0.200 4.520 4.320 -0.000 0.000 0.216 98 A C 1.935 179.694 177.584 0.292 0.000 1.154 98 A CA 1.719 53.879 52.037 0.205 0.000 0.701 98 A CB -0.772 18.427 19.000 0.331 0.000 0.789 98 A HN 1.324 nan 8.150 nan 0.000 0.465 99 W N -1.602 119.906 121.300 0.346 0.000 2.800 99 W HA 0.086 4.746 4.660 -0.000 0.000 0.249 99 W C 0.707 177.378 176.519 0.254 0.000 1.294 99 W CA -0.071 57.425 57.345 0.252 0.000 1.402 99 W CB -0.763 28.860 29.460 0.272 0.000 1.126 99 W HN 0.136 nan 8.180 nan 0.000 0.652 100 L N 2.108 123.057 121.223 -0.456 0.000 2.083 100 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 100 L C -0.363 176.421 176.870 -0.143 0.000 1.083 100 L CA 1.478 56.006 54.840 -0.520 0.000 0.752 100 L CB -2.490 39.209 42.059 -0.601 0.000 0.899 100 L HN -0.156 nan 8.230 nan 0.000 0.433 101 P HA -0.178 nan 4.420 nan 0.000 0.221 101 P C 1.295 178.506 177.300 -0.147 0.000 1.145 101 P CA 1.246 64.233 63.100 -0.188 0.000 0.795 101 P CB -0.147 31.371 31.700 -0.304 0.000 0.775 102 W N -0.941 120.352 121.300 -0.012 0.000 2.381 102 W HA -0.084 4.576 4.660 -0.000 0.000 0.301 102 W C 2.117 178.683 176.519 0.078 0.000 1.205 102 W CA -0.015 57.340 57.345 0.017 0.000 1.285 102 W CB -1.052 28.428 29.460 0.034 0.000 1.133 102 W HN -0.071 nan 8.180 nan 0.000 0.521 103 L N 0.750 122.199 121.223 0.377 0.000 2.017 103 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 103 L C 1.782 178.753 176.870 0.169 0.000 1.073 103 L CA 2.079 57.099 54.840 0.300 0.000 0.745 103 L CB -1.140 41.130 42.059 0.351 0.000 0.894 103 L HN -0.127 nan 8.230 nan 0.000 0.432 104 D N -0.037 120.416 120.400 0.089 0.000 2.104 104 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 104 D C 2.162 178.487 176.300 0.042 0.000 0.994 104 D CA 1.685 55.707 54.000 0.037 0.000 0.830 104 D CB -0.224 40.564 40.800 -0.021 0.000 0.959 104 D HN 0.505 nan 8.370 nan 0.000 0.452 105 A N 0.884 123.727 122.820 0.037 0.000 1.933 105 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 105 A C 2.309 179.952 177.584 0.098 0.000 1.175 105 A CA 0.955 53.016 52.037 0.040 0.000 0.628 105 A CB -0.796 18.205 19.000 0.002 0.000 0.814 105 A HN 0.279 nan 8.150 nan 0.000 0.444 106 L N -0.529 120.786 121.223 0.153 0.000 2.046 106 L HA -0.127 4.212 4.340 -0.000 0.000 0.208 106 L C 2.379 179.346 176.870 0.161 0.000 1.077 106 L CA 1.362 56.306 54.840 0.173 0.000 0.747 106 L CB -0.217 41.963 42.059 0.200 0.000 0.896 106 L HN 0.421 nan 8.230 nan 0.000 0.432 107 L N -0.394 120.898 121.223 0.116 0.000 2.056 107 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 107 L C 2.808 179.723 176.870 0.076 0.000 1.078 107 L CA 1.138 56.020 54.840 0.071 0.000 0.749 107 L CB -0.877 41.205 42.059 0.039 0.000 0.901 107 L HN 0.332 nan 8.230 nan 0.000 0.433 108 A N 0.196 123.052 122.820 0.060 0.000 1.972 108 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 108 A C 2.196 179.811 177.584 0.052 0.000 1.169 108 A CA 1.539 53.602 52.037 0.042 0.000 0.635 108 A CB -0.980 18.032 19.000 0.020 0.000 0.810 108 A HN 0.451 nan 8.150 nan 0.000 0.446 109 G N -3.256 105.588 108.800 0.072 0.000 3.026 109 G HA2 0.151 4.111 3.960 -0.000 0.000 0.208 109 G HA3 0.151 4.111 3.960 -0.000 0.000 0.208 109 G C 0.244 175.181 174.900 0.062 0.000 1.169 109 G CA 0.185 45.319 45.100 0.057 0.000 0.788 109 G HN 0.494 nan 8.290 nan 0.000 0.533 110 Y N 1.456 121.751 120.300 -0.008 0.000 2.553 110 Y HA 0.303 4.853 4.550 -0.000 0.000 0.369 110 Y C -1.344 174.533 175.900 -0.039 0.000 0.964 110 Y CA -1.900 56.187 58.100 -0.022 0.000 1.156 110 Y CB 1.733 40.166 38.460 -0.045 0.000 1.218 110 Y HN 0.082 nan 8.280 nan 0.000 0.630 111 P HA 0.124 nan 4.420 nan 0.000 0.245 111 P C 0.010 177.343 177.300 0.054 0.000 1.212 111 P CA 0.578 63.711 63.100 0.056 0.000 0.774 111 P CB 0.539 32.247 31.700 0.014 0.000 0.999 112 A N 1.122 123.977 122.820 0.058 0.000 3.355 112 A HA 0.478 4.798 4.320 -0.000 0.000 0.290 112 A C -2.313 175.341 177.584 0.116 0.000 0.973 112 A CA -1.016 51.047 52.037 0.043 0.000 0.933 112 A CB -0.051 18.938 19.000 -0.018 0.000 1.138 112 A HN 0.036 nan 8.150 nan 0.000 0.490 113 P HA 0.266 nan 4.420 nan 0.000 0.270 113 P C 1.045 178.435 177.300 0.149 0.000 1.223 113 P CA 0.363 63.624 63.100 0.270 0.000 0.785 113 P CB 0.998 32.758 31.700 0.099 0.000 0.923 114 A N 1.881 124.797 122.820 0.160 0.000 1.968 114 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 114 A C 0.881 178.510 177.584 0.075 0.000 1.169 114 A CA 1.596 53.699 52.037 0.109 0.000 0.638 114 A CB -0.875 18.201 19.000 0.126 0.000 0.812 114 A HN 0.878 nan 8.150 nan 0.000 0.446 115 N N -4.953 113.787 118.700 0.068 0.000 3.106 115 N HA 0.527 5.266 4.740 -0.000 0.000 0.253 115 N C 0.312 175.840 175.510 0.031 0.000 1.506 115 N CA -0.066 53.012 53.050 0.046 0.000 0.876 115 N CB 0.582 39.098 38.487 0.048 0.000 1.452 115 N HN 0.007 nan 8.380 nan 0.000 0.542 116 A N -0.529 122.304 122.820 0.022 0.000 1.969 116 A HA 0.171 4.490 4.320 -0.000 0.000 0.218 116 A C 2.040 179.628 177.584 0.006 0.000 1.169 116 A CA 1.933 53.977 52.037 0.011 0.000 0.635 116 A CB -1.428 17.579 19.000 0.011 0.000 0.810 116 A HN 0.800 nan 8.150 nan 0.000 0.445 117 A N -0.768 122.061 122.820 0.015 0.000 1.872 117 A HA 0.063 4.382 4.320 -0.000 0.000 0.214 117 A C 2.286 179.877 177.584 0.011 0.000 1.187 117 A CA 1.495 53.541 52.037 0.015 0.000 0.614 117 A CB -1.060 17.955 19.000 0.025 0.000 0.826 117 A HN 0.814 nan 8.150 nan 0.000 0.442 118 V N 0.387 120.317 119.914 0.025 0.000 2.407 118 V HA -0.115 4.005 4.120 -0.000 0.000 0.248 118 V C 2.352 178.362 176.094 -0.139 0.000 1.055 118 V CA 2.539 64.834 62.300 -0.009 0.000 1.049 118 V CB -0.987 30.873 31.823 0.061 0.000 0.662 118 V HN 0.526 nan 8.190 nan 0.000 0.455 119 G N -0.549 108.205 108.800 -0.077 0.000 2.446 119 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 119 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 119 G C 1.788 176.637 174.900 -0.085 0.000 1.168 119 G CA 1.099 46.149 45.100 -0.084 0.000 0.771 119 G HN 0.795 nan 8.290 nan 0.000 0.551 120 A N 1.034 123.824 122.820 -0.051 0.000 1.933 120 A HA 0.281 4.601 4.320 -0.000 0.000 0.218 120 A C 2.804 180.358 177.584 -0.049 0.000 1.175 120 A CA 2.216 54.232 52.037 -0.035 0.000 0.628 120 A CB -0.707 18.285 19.000 -0.012 0.000 0.814 120 A HN 0.797 nan 8.150 nan 0.000 0.444 121 A N -0.141 122.635 122.820 -0.072 0.000 1.902 121 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 121 A C 2.153 179.648 177.584 -0.148 0.000 1.181 121 A CA 1.492 53.482 52.037 -0.078 0.000 0.623 121 A CB -0.601 18.396 19.000 -0.006 0.000 0.818 121 A HN 0.472 nan 8.150 nan 0.000 0.443 122 L N -0.868 120.182 121.223 -0.290 0.000 2.056 122 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 122 L C 2.620 179.417 176.870 -0.122 0.000 1.078 122 L CA 1.719 56.371 54.840 -0.313 0.000 0.749 122 L CB -0.512 41.283 42.059 -0.441 0.000 0.901 122 L HN 0.525 nan 8.230 nan 0.000 0.433 123 E N 0.371 120.523 120.200 -0.080 0.000 2.077 123 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 123 E C 2.201 178.819 176.600 0.030 0.000 0.989 123 E CA 1.478 57.867 56.400 -0.020 0.000 0.800 123 E CB -0.093 29.599 29.700 -0.014 0.000 0.746 123 E HN 0.366 nan 8.360 nan 0.000 0.452 124 Q N -0.345 119.482 119.800 0.045 0.000 2.084 124 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 124 Q C 2.334 178.474 176.000 0.234 0.000 0.978 124 Q CA 1.539 57.425 55.803 0.138 0.000 0.844 124 Q CB -0.097 28.712 28.738 0.119 0.000 0.898 124 Q HN 0.382 nan 8.270 nan 0.000 0.426 125 L N -0.278 121.048 121.223 0.171 0.000 2.056 125 L HA -0.190 4.149 4.340 -0.000 0.000 0.207 125 L C 2.551 179.519 176.870 0.163 0.000 1.078 125 L CA 1.085 56.070 54.840 0.242 0.000 0.749 125 L CB -0.295 41.860 42.059 0.161 0.000 0.901 125 L HN 0.149 nan 8.230 nan 0.000 0.433 126 R N -0.301 120.249 120.500 0.082 0.000 2.081 126 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 126 R C 2.144 178.476 176.300 0.053 0.000 1.131 126 R CA 1.169 57.300 56.100 0.052 0.000 0.960 126 R CB -0.085 30.227 30.300 0.021 0.000 0.856 126 R HN 0.313 nan 8.270 nan 0.000 0.436 127 E N 0.225 120.465 120.200 0.065 0.000 2.285 127 E HA 0.033 4.383 4.350 -0.000 0.000 0.194 127 E C 0.321 176.950 176.600 0.048 0.000 0.997 127 E CA 0.281 56.712 56.400 0.052 0.000 0.845 127 E CB 0.030 29.763 29.700 0.055 0.000 0.782 127 E HN 0.221 nan 8.360 nan 0.000 0.491 128 A N 2.952 125.821 122.820 0.082 0.000 2.477 128 A HA 0.064 4.384 4.320 -0.000 0.000 0.246 128 A C 0.780 178.340 177.584 -0.041 0.000 1.078 128 A CA -0.231 51.808 52.037 0.003 0.000 0.770 128 A CB 0.125 19.127 19.000 0.004 0.000 1.011 128 A HN 0.088 nan 8.150 nan 0.000 0.494 129 E N 2.114 122.262 120.200 -0.088 0.000 2.359 129 E HA 0.175 4.525 4.350 -0.000 0.000 0.255 129 E C 0.054 176.594 176.600 -0.099 0.000 1.191 129 E CA -0.480 55.874 56.400 -0.077 0.000 0.952 129 E CB 0.459 30.119 29.700 -0.067 0.000 1.152 129 E HN 0.698 nan 8.360 nan 0.000 0.496 130 E N 0.454 120.602 120.200 -0.087 0.000 2.070 130 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 130 E C 1.849 178.401 176.600 -0.079 0.000 1.004 130 E CA 1.609 57.953 56.400 -0.094 0.000 0.805 130 E CB -0.451 29.194 29.700 -0.092 0.000 0.744 130 E HN 0.798 nan 8.360 nan 0.000 0.451 131 G N 0.924 109.674 108.800 -0.083 0.000 2.422 131 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.218 131 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.218 131 G C 1.558 176.374 174.900 -0.140 0.000 1.146 131 G CA 0.886 45.940 45.100 -0.077 0.000 0.769 131 G HN 0.135 nan 8.290 nan 0.000 0.547 132 Q N 0.657 120.309 119.800 -0.248 0.000 2.046 132 Q HA 0.005 4.345 4.340 -0.000 0.000 0.200 132 Q C 2.686 178.317 176.000 -0.615 0.000 0.975 132 Q CA 1.297 56.781 55.803 -0.531 0.000 0.836 132 Q CB -0.268 28.093 28.738 -0.628 0.000 0.896 132 Q HN 0.466 nan 8.270 nan 0.000 0.428 133 R N 0.046 120.388 120.500 -0.263 0.000 2.081 133 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 133 R C 2.311 178.804 176.300 0.322 0.000 1.131 133 R CA 1.470 57.639 56.100 0.115 0.000 0.960 133 R CB -0.260 30.145 30.300 0.175 0.000 0.856 133 R HN 0.240 nan 8.270 nan 0.000 0.436 134 K N 0.567 121.103 120.400 0.227 0.000 2.097 134 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 134 K C 2.222 178.958 176.600 0.227 0.000 1.050 134 K CA 1.205 57.705 56.287 0.355 0.000 0.938 134 K CB -0.113 32.533 32.500 0.243 0.000 0.718 134 K HN 0.132 nan 8.250 nan 0.000 0.442 135 A N 1.104 123.966 122.820 0.070 0.000 1.877 135 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 135 A C 1.750 179.433 177.584 0.165 0.000 1.186 135 A CA 1.121 53.186 52.037 0.047 0.000 0.620 135 A CB -0.737 18.213 19.000 -0.082 0.000 0.822 135 A HN 0.360 nan 8.150 nan 0.000 0.443 136 W N -0.347 121.007 121.300 0.089 0.000 2.358 136 W HA -0.058 4.602 4.660 -0.000 0.000 0.303 136 W C 2.809 179.335 176.519 0.012 0.000 1.208 136 W CA 0.859 58.236 57.345 0.053 0.000 1.274 136 W CB -1.252 28.257 29.460 0.082 0.000 1.138 136 W HN 0.455 nan 8.180 nan 0.000 0.515 137 A N 0.113 123.104 122.820 0.285 0.000 1.898 137 A HA -0.139 4.180 4.320 -0.000 0.000 0.216 137 A C 2.035 179.613 177.584 -0.011 0.000 1.181 137 A CA 1.659 53.726 52.037 0.051 0.000 0.620 137 A CB -0.932 18.045 19.000 -0.038 0.000 0.819 137 A HN 0.206 nan 8.150 nan 0.000 0.442 138 I N -0.172 120.449 120.570 0.084 0.000 2.226 138 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 138 I C 2.937 179.058 176.117 0.007 0.000 1.100 138 I CA 1.025 62.366 61.300 0.068 0.000 1.374 138 I CB -0.272 37.790 38.000 0.104 0.000 1.057 138 I HN 0.349 nan 8.210 nan 0.000 0.413 139 A N 0.606 123.433 122.820 0.011 0.000 1.902 139 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 139 A C 2.237 179.682 177.584 -0.231 0.000 1.181 139 A CA 1.558 53.558 52.037 -0.061 0.000 0.623 139 A CB -0.780 18.225 19.000 0.009 0.000 0.818 139 A HN 0.372 nan 8.150 nan 0.000 0.443 140 L N -0.165 120.915 121.223 -0.239 0.000 2.027 140 L HA -0.032 4.308 4.340 -0.000 0.000 0.206 140 L C 2.141 178.760 176.870 -0.419 0.000 1.074 140 L CA 1.690 56.287 54.840 -0.405 0.000 0.745 140 L CB -0.564 41.342 42.059 -0.254 0.000 0.898 140 L HN 0.388 nan 8.230 nan 0.000 0.433 141 L N -0.560 120.456 121.223 -0.345 0.000 2.376 141 L HA -0.053 4.287 4.340 -0.000 0.000 0.219 141 L C 2.055 178.652 176.870 -0.454 0.000 1.133 141 L CA 1.029 55.586 54.840 -0.472 0.000 0.816 141 L CB -0.618 41.131 42.059 -0.518 0.000 0.933 141 L HN 0.501 nan 8.230 nan 0.000 0.449 142 S N -1.375 114.185 115.700 -0.234 0.000 2.556 142 S HA 0.209 4.679 4.470 -0.000 0.000 0.216 142 S C 1.452 175.951 174.600 -0.169 0.000 0.970 142 S CA 0.282 58.410 58.200 -0.119 0.000 0.912 142 S CB 0.617 63.821 63.200 0.007 0.000 0.790 142 S HN 0.464 nan 8.310 nan 0.000 0.504 143 G N 1.385 109.992 108.800 -0.322 0.000 2.143 143 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.248 143 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.248 143 G C -0.136 174.578 174.900 -0.310 0.000 0.991 143 G CA 0.130 45.019 45.100 -0.352 0.000 0.689 143 G HN 0.620 nan 8.290 nan 0.000 0.522 144 Q N -0.372 119.235 119.800 -0.321 0.000 2.835 144 Q HA 0.508 4.848 4.340 -0.000 0.000 0.235 144 Q C 0.837 176.732 176.000 -0.174 0.000 1.313 144 Q CA -0.728 54.988 55.803 -0.145 0.000 1.053 144 Q CB -0.067 28.630 28.738 -0.069 0.000 1.443 144 Q HN 0.417 nan 8.270 nan 0.000 0.576 145 F N 0.350 120.291 119.950 -0.014 0.000 2.451 145 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 145 F C 1.346 177.136 175.800 -0.016 0.000 1.101 145 F CA 0.821 58.805 58.000 -0.025 0.000 1.436 145 F CB 0.308 39.285 39.000 -0.038 0.000 1.074 145 F HN 0.370 nan 8.300 nan 0.000 0.553 146 D N -0.195 120.291 120.400 0.143 0.000 2.348 146 D HA -0.023 4.617 4.640 -0.000 0.000 0.216 146 D C 1.809 178.155 176.300 0.076 0.000 0.970 146 D CA 0.827 54.882 54.000 0.093 0.000 0.889 146 D CB -0.086 40.758 40.800 0.074 0.000 0.912 146 D HN 0.289 nan 8.370 nan 0.000 0.524 147 L N 0.316 121.580 121.223 0.068 0.000 2.667 147 L HA 0.151 4.490 4.340 -0.000 0.000 0.232 147 L C -0.563 176.405 176.870 0.165 0.000 1.138 147 L CA -0.148 54.755 54.840 0.106 0.000 0.921 147 L CB 0.169 42.283 42.059 0.092 0.000 1.180 147 L HN -0.045 nan 8.230 nan 0.000 0.487 148 L N -4.020 117.233 121.223 0.050 0.000 2.409 148 L HA 0.755 5.094 4.340 -0.000 0.000 0.255 148 L C -2.982 173.773 176.870 -0.191 0.000 1.027 148 L CA -3.027 51.720 54.840 -0.154 0.000 0.834 148 L CB -0.429 41.449 42.059 -0.301 0.000 1.426 148 L HN -0.256 nan 8.230 nan 0.000 0.411 149 P HA 0.405 nan 4.420 nan 0.000 0.276 149 P C 0.462 177.668 177.300 -0.157 0.000 1.235 149 P CA -0.074 62.896 63.100 -0.216 0.000 0.772 149 P CB 1.085 32.629 31.700 -0.259 0.000 0.871 150 A N 3.904 126.684 122.820 -0.066 0.000 1.940 150 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 150 A C 2.069 179.626 177.584 -0.046 0.000 1.176 150 A CA 2.057 54.075 52.037 -0.033 0.000 0.631 150 A CB -1.512 17.469 19.000 -0.032 0.000 0.814 150 A HN 0.551 nan 8.150 nan 0.000 0.446 151 A N -1.187 121.608 122.820 -0.043 0.000 2.067 151 A HA 0.112 4.432 4.320 -0.000 0.000 0.219 151 A C 1.802 179.416 177.584 0.050 0.000 1.158 151 A CA 1.388 53.427 52.037 0.004 0.000 0.661 151 A CB -0.345 18.665 19.000 0.018 0.000 0.801 151 A HN 0.391 nan 8.150 nan 0.000 0.452 152 L N -1.118 120.083 121.223 -0.036 0.000 2.446 152 L HA 0.020 4.360 4.340 -0.000 0.000 0.219 152 L C 2.302 179.168 176.870 -0.007 0.000 1.116 152 L CA 0.690 55.533 54.840 0.005 0.000 0.844 152 L CB -0.408 41.497 42.059 -0.257 0.000 0.970 152 L HN 0.161 nan 8.230 nan 0.000 0.457 153 V N 1.054 120.926 119.914 -0.070 0.000 2.252 153 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 153 V C -0.150 175.864 176.094 -0.135 0.000 1.056 153 V CA 2.262 64.526 62.300 -0.060 0.000 1.022 153 V CB -1.550 30.286 31.823 0.022 0.000 0.641 153 V HN 0.345 nan 8.190 nan 0.000 0.445 154 P HA -0.127 nan 4.420 nan 0.000 0.216 154 P C 1.486 178.496 177.300 -0.483 0.000 1.150 154 P CA 1.666 64.484 63.100 -0.470 0.000 0.837 154 P CB -0.136 31.111 31.700 -0.755 0.000 0.786 155 F N -1.162 118.761 119.950 -0.046 0.000 2.149 155 F HA 0.000 4.527 4.527 -0.000 0.000 0.294 155 F C 2.326 178.130 175.800 0.007 0.000 1.095 155 F CA 0.567 58.540 58.000 -0.045 0.000 1.276 155 F CB -1.706 37.231 39.000 -0.105 0.000 1.023 155 F HN -0.198 nan 8.300 nan 0.000 0.480 156 L N 0.763 122.080 121.223 0.157 0.000 2.017 156 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 156 L C 2.457 179.346 176.870 0.031 0.000 1.073 156 L CA 2.149 57.070 54.840 0.135 0.000 0.745 156 L CB -1.486 40.648 42.059 0.124 0.000 0.894 156 L HN 0.159 nan 8.230 nan 0.000 0.432 157 G N -0.971 107.810 108.800 -0.033 0.000 2.476 157 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 157 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 157 G C 1.601 176.462 174.900 -0.065 0.000 1.164 157 G CA 0.996 46.051 45.100 -0.075 0.000 0.768 157 G HN 0.655 nan 8.290 nan 0.000 0.560 158 A N 1.016 123.803 122.820 -0.054 0.000 1.933 158 A HA 0.289 4.609 4.320 -0.000 0.000 0.218 158 A C 2.811 180.345 177.584 -0.082 0.000 1.175 158 A CA 2.220 54.211 52.037 -0.076 0.000 0.628 158 A CB -0.714 18.250 19.000 -0.060 0.000 0.814 158 A HN 0.813 nan 8.150 nan 0.000 0.444 159 A N -0.250 122.583 122.820 0.021 0.000 1.902 159 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 159 A C 2.156 179.768 177.584 0.047 0.000 1.181 159 A CA 1.476 53.568 52.037 0.092 0.000 0.623 159 A CB -0.567 18.591 19.000 0.264 0.000 0.818 159 A HN 0.465 nan 8.150 nan 0.000 0.443 160 L N -0.974 120.253 121.223 0.008 0.000 2.056 160 L HA -0.230 4.110 4.340 -0.000 0.000 0.207 160 L C 2.876 179.784 176.870 0.062 0.000 1.078 160 L CA 1.483 56.321 54.840 -0.004 0.000 0.749 160 L CB -0.608 41.294 42.059 -0.261 0.000 0.901 160 L HN 0.452 nan 8.230 nan 0.000 0.433 161 Q N -0.472 119.316 119.800 -0.019 0.000 2.061 161 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 161 Q C 2.358 178.404 176.000 0.076 0.000 0.984 161 Q CA 1.847 57.691 55.803 0.069 0.000 0.846 161 Q CB -0.254 28.544 28.738 0.099 0.000 0.902 161 Q HN 0.356 nan 8.270 nan 0.000 0.421 162 V N 0.846 120.632 119.914 -0.214 0.000 2.343 162 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 162 V C 2.262 177.876 176.094 -0.800 0.000 1.051 162 V CA 1.823 63.820 62.300 -0.504 0.000 1.036 162 V CB -1.102 30.231 31.823 -0.818 0.000 0.654 162 V HN 0.417 nan 8.190 nan 0.000 0.451 163 A N -0.830 121.458 122.820 -0.886 0.000 1.883 163 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 163 A C 2.138 179.335 177.584 -0.645 0.000 1.186 163 A CA 1.912 53.302 52.037 -1.078 0.000 0.624 163 A CB -0.744 17.935 19.000 -0.535 0.000 0.822 163 A HN 0.675 nan 8.150 nan 0.000 0.444 164 W N 0.271 121.422 121.300 -0.248 0.000 2.388 164 W HA -0.076 4.584 4.660 -0.000 0.000 0.294 164 W C 2.580 179.170 176.519 0.118 0.000 1.212 164 W CA 1.353 58.768 57.345 0.116 0.000 1.271 164 W CB -0.425 29.127 29.460 0.154 0.000 1.126 164 W HN 0.378 nan 8.180 nan 0.000 0.535 165 S N -0.882 114.952 115.700 0.223 0.000 2.383 165 S HA -0.233 4.236 4.470 -0.000 0.000 0.227 165 S C 1.369 176.039 174.600 0.116 0.000 1.026 165 S CA 1.670 59.967 58.200 0.162 0.000 0.981 165 S CB -0.594 62.695 63.200 0.149 0.000 0.818 165 S HN 0.342 nan 8.310 nan 0.000 0.472 166 H N 0.303 119.333 119.070 -0.067 0.000 2.319 166 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 166 H C 1.853 177.241 175.328 0.101 0.000 1.092 166 H CA 2.156 58.186 56.048 -0.029 0.000 1.302 166 H CB -0.196 29.495 29.762 -0.119 0.000 1.373 166 H HN 0.372 nan 8.280 nan 0.000 0.497 167 W N 0.218 121.544 121.300 0.044 0.000 2.358 167 W HA -0.143 4.517 4.660 -0.000 0.000 0.303 167 W C 2.389 178.880 176.519 -0.047 0.000 1.208 167 W CA 0.993 58.312 57.345 -0.043 0.000 1.274 167 W CB -1.236 28.156 29.460 -0.113 0.000 1.138 167 W HN 0.348 nan 8.180 nan 0.000 0.515 168 L N 0.518 121.885 121.223 0.240 0.000 2.012 168 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 168 L C 2.219 179.144 176.870 0.092 0.000 1.073 168 L CA 1.914 56.852 54.840 0.164 0.000 0.748 168 L CB -1.221 40.943 42.059 0.175 0.000 0.891 168 L HN -0.115 nan 8.230 nan 0.000 0.431 169 L N -0.660 120.596 121.223 0.054 0.000 2.275 169 L HA -0.069 4.271 4.340 -0.000 0.000 0.215 169 L C 2.185 179.051 176.870 -0.006 0.000 1.119 169 L CA 0.888 55.738 54.840 0.017 0.000 0.790 169 L CB -0.944 41.118 42.059 0.004 0.000 0.919 169 L HN 0.499 nan 8.230 nan 0.000 0.443 170 G N -0.590 108.194 108.800 -0.026 0.000 2.939 170 G HA2 0.159 4.119 3.960 -0.000 0.000 0.210 170 G HA3 0.159 4.119 3.960 -0.000 0.000 0.210 170 G C 0.707 175.622 174.900 0.024 0.000 1.160 170 G CA -0.396 44.694 45.100 -0.017 0.000 0.770 170 G HN 0.091 nan 8.290 nan 0.000 0.543 171 L N 0.795 122.042 121.223 0.040 0.000 2.410 171 L HA 0.253 4.593 4.340 -0.000 0.000 0.273 171 L C 0.734 177.624 176.870 0.033 0.000 1.152 171 L CA -0.182 54.680 54.840 0.036 0.000 0.855 171 L CB 0.819 42.906 42.059 0.046 0.000 1.129 171 L HN 0.168 nan 8.230 nan 0.000 0.463 172 E N 1.979 122.195 120.200 0.027 0.000 2.305 172 E HA -0.183 4.167 4.350 -0.000 0.000 0.242 172 E C -0.464 176.152 176.600 0.027 0.000 1.143 172 E CA 0.426 56.839 56.400 0.023 0.000 0.716 172 E CB -1.098 28.612 29.700 0.016 0.000 1.255 172 E HN 0.661 nan 8.360 nan 0.000 0.391 173 E N -0.459 119.760 120.200 0.031 0.000 2.384 173 E HA 0.364 4.714 4.350 -0.000 0.000 0.266 173 E C 1.389 178.008 176.600 0.031 0.000 1.012 173 E CA 0.780 57.203 56.400 0.037 0.000 0.901 173 E CB 0.457 30.181 29.700 0.041 0.000 0.967 173 E HN 0.603 nan 8.360 nan 0.000 0.435 174 G N 2.249 111.070 108.800 0.035 0.000 2.313 174 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.215 174 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.215 174 G C 1.080 175.994 174.900 0.023 0.000 1.023 174 G CA 0.296 45.411 45.100 0.026 0.000 0.626 174 G HN 0.626 nan 8.290 nan 0.000 0.503 175 A N 0.282 123.116 122.820 0.025 0.000 1.968 175 A HA 0.514 4.834 4.320 -0.000 0.000 0.217 175 A C 1.423 179.021 177.584 0.024 0.000 1.169 175 A CA 1.741 53.789 52.037 0.019 0.000 0.638 175 A CB -0.211 18.799 19.000 0.016 0.000 0.812 175 A HN 1.130 nan 8.150 nan 0.000 0.446 176 V N 1.437 121.375 119.914 0.039 0.000 2.508 176 V HA 0.143 4.263 4.120 -0.000 0.000 0.281 176 V C 0.413 176.532 176.094 0.042 0.000 1.041 176 V CA -0.534 61.793 62.300 0.045 0.000 1.016 176 V CB 1.010 32.877 31.823 0.073 0.000 0.984 176 V HN 0.197 nan 8.190 nan 0.000 0.478 177 V N 5.547 125.473 119.914 0.020 0.000 2.788 177 V HA 0.038 4.158 4.120 -0.000 0.000 0.307 177 V C 0.932 177.048 176.094 0.036 0.000 1.069 177 V CA 0.176 62.481 62.300 0.008 0.000 1.173 177 V CB 0.693 32.507 31.823 -0.015 0.000 0.925 177 V HN 1.110 nan 8.190 nan 0.000 0.492 178 E N 1.964 122.146 120.200 -0.030 0.000 3.659 178 E HA 0.275 4.624 4.350 -0.000 0.000 0.217 178 E C -0.366 176.024 176.600 -0.350 0.000 1.141 178 E CA -0.537 55.739 56.400 -0.207 0.000 1.340 178 E CB 0.407 29.972 29.700 -0.224 0.000 1.295 178 E HN 0.578 nan 8.360 nan 0.000 0.434 179 T N 0.909 115.393 114.554 -0.117 0.000 2.913 179 T HA 0.072 4.422 4.350 -0.000 0.000 0.297 179 T C 0.673 175.411 174.700 0.062 0.000 1.029 179 T CA -0.342 61.731 62.100 -0.045 0.000 1.104 179 T CB 1.486 70.363 68.868 0.015 0.000 0.964 179 T HN 0.252 nan 8.240 nan 0.000 0.532 180 E N 0.850 121.097 120.200 0.078 0.000 2.447 180 E HA 0.062 4.412 4.350 -0.000 0.000 0.195 180 E C 0.625 177.338 176.600 0.187 0.000 1.028 180 E CA 0.051 56.561 56.400 0.183 0.000 0.876 180 E CB 0.413 30.165 29.700 0.086 0.000 0.885 180 E HN 0.616 nan 8.360 nan 0.000 0.500 181 S N -0.114 115.680 115.700 0.157 0.000 2.472 181 S HA 0.395 4.865 4.470 -0.000 0.000 0.191 181 S C -0.216 174.605 174.600 0.368 0.000 1.244 181 S CA -0.793 57.483 58.200 0.126 0.000 1.227 181 S CB 0.320 63.461 63.200 -0.099 0.000 1.381 181 S HN -0.050 nan 8.310 nan 0.000 0.394 182 R N 1.466 122.251 120.500 0.476 0.000 2.389 182 R HA 0.312 4.652 4.340 -0.000 0.000 0.295 182 R C 1.513 178.124 176.300 0.518 0.000 1.075 182 R CA 0.360 56.692 56.100 0.388 0.000 1.005 182 R CB 0.678 31.091 30.300 0.190 0.000 0.987 182 R HN 0.642 nan 8.270 nan 0.000 0.452 183 T N 0.297 115.022 114.554 0.285 0.000 3.067 183 T HA 0.121 4.471 4.350 -0.000 0.000 0.261 183 T C 0.802 175.653 174.700 0.252 0.000 1.110 183 T CA 0.425 62.608 62.100 0.140 0.000 1.113 183 T CB 0.127 69.032 68.868 0.062 0.000 0.917 183 T HN 0.265 nan 8.240 nan 0.000 0.499 184 L N 0.546 121.863 121.223 0.156 0.000 2.323 184 L HA 0.507 4.847 4.340 -0.000 0.000 0.265 184 L C 0.319 176.875 176.870 -0.525 0.000 1.012 184 L CA -1.498 53.340 54.840 -0.003 0.000 0.820 184 L CB 1.716 43.773 42.059 -0.003 0.000 1.334 184 L HN 0.087 nan 8.230 nan 0.000 0.427 185 C N 3.784 122.647 119.300 -0.728 0.000 2.590 185 C HA 0.107 4.567 4.460 -0.000 0.000 0.411 185 C C -0.639 173.933 174.990 -0.697 0.000 1.420 185 C CA -0.901 57.388 59.018 -1.214 0.000 1.643 185 C CB 0.055 27.521 27.740 -0.456 0.000 2.528 185 C HN 0.616 nan 8.230 nan 0.000 0.606 186 P HA 0.022 nan 4.420 nan 0.000 0.233 186 P C 0.952 178.176 177.300 -0.127 0.000 1.167 186 P CA 1.647 64.564 63.100 -0.305 0.000 0.770 186 P CB 0.085 31.661 31.700 -0.207 0.000 0.837 187 A N 0.098 122.865 122.820 -0.089 0.000 1.911 187 A HA -0.032 4.288 4.320 -0.000 0.000 0.212 187 A C 2.241 179.878 177.584 0.089 0.000 1.189 187 A CA 1.571 53.628 52.037 0.033 0.000 0.639 187 A CB -1.084 17.974 19.000 0.096 0.000 0.839 187 A HN 0.430 nan 8.150 nan 0.000 0.449 188 C N -4.353 115.001 119.300 0.091 0.000 3.757 188 C HA 0.586 5.046 4.460 -0.000 0.000 0.358 188 C C 1.742 176.839 174.990 0.178 0.000 1.484 188 C CA 0.438 59.584 59.018 0.212 0.000 1.862 188 C CB 0.181 28.124 27.740 0.339 0.000 2.654 188 C HN 1.723 nan 8.230 nan 0.000 0.699 189 G N 1.784 110.617 108.800 0.055 0.000 2.159 189 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.256 189 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.256 189 G C 0.069 175.079 174.900 0.183 0.000 0.977 189 G CA 0.482 45.630 45.100 0.080 0.000 0.652 189 G HN 0.769 nan 8.290 nan 0.000 0.531 190 S N 1.740 117.495 115.700 0.093 0.000 2.632 190 S HA 0.631 5.101 4.470 -0.000 0.000 0.267 190 S C -1.902 172.699 174.600 0.002 0.000 1.276 190 S CA -0.811 57.352 58.200 -0.062 0.000 0.998 190 S CB 1.697 64.760 63.200 -0.229 0.000 0.953 190 S HN 0.290 nan 8.310 nan 0.000 0.547 191 P HA 0.321 nan 4.420 nan 0.000 0.276 191 P C -2.659 174.721 177.300 0.133 0.000 1.244 191 P CA -1.807 61.341 63.100 0.079 0.000 0.801 191 P CB -0.525 31.187 31.700 0.020 0.000 1.006 192 P HA 0.103 nan 4.420 nan 0.000 0.272 192 P C 0.452 177.767 177.300 0.025 0.000 1.223 192 P CA -0.053 63.117 63.100 0.117 0.000 0.784 192 P CB 0.731 32.394 31.700 -0.061 0.000 0.923 193 M N 0.915 120.530 119.600 0.025 0.000 2.501 193 M HA 0.298 4.778 4.480 -0.000 0.000 0.261 193 M C -0.001 176.314 176.300 0.025 0.000 1.129 193 M CA 0.803 56.117 55.300 0.023 0.000 1.126 193 M CB 0.193 32.819 32.600 0.044 0.000 1.359 193 M HN 0.477 nan 8.290 nan 0.000 0.471 194 A N -0.668 122.153 122.820 0.002 0.000 2.544 194 A HA 0.623 4.943 4.320 -0.000 0.000 0.291 194 A C -0.691 176.846 177.584 -0.078 0.000 1.055 194 A CA -0.402 51.635 52.037 0.000 0.000 0.651 194 A CB -0.000 19.116 19.000 0.194 0.000 1.296 194 A HN 0.331 nan 8.150 nan 0.000 0.431 195 G N -0.044 108.683 108.800 -0.122 0.000 2.441 195 G HA2 0.633 4.593 3.960 -0.000 0.000 0.334 195 G HA3 0.633 4.593 3.960 -0.000 0.000 0.334 195 G C -0.701 174.144 174.900 -0.091 0.000 1.161 195 G CA -0.557 44.450 45.100 -0.154 0.000 0.935 195 G HN 0.517 nan 8.290 nan 0.000 0.488 196 M N 1.270 120.829 119.600 -0.068 0.000 2.213 196 M HA 0.364 4.844 4.480 -0.000 0.000 0.286 196 M C -1.441 174.839 176.300 -0.033 0.000 1.008 196 M CA -0.609 54.684 55.300 -0.010 0.000 0.937 196 M CB 1.719 34.353 32.600 0.057 0.000 1.600 196 M HN 0.221 nan 8.290 nan 0.000 0.450 197 I N 3.979 124.447 120.570 -0.170 0.000 2.330 197 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 197 I C 0.189 176.299 176.117 -0.012 0.000 1.001 197 I CA -0.073 61.134 61.300 -0.156 0.000 1.193 197 I CB 0.825 38.542 38.000 -0.471 0.000 1.345 197 I HN 0.435 nan 8.210 nan 0.000 0.461 198 R N 6.001 126.559 120.500 0.097 0.000 2.239 198 R HA 0.483 4.823 4.340 -0.000 0.000 0.332 198 R C -0.245 176.095 176.300 0.068 0.000 0.988 198 R CA -0.856 55.295 56.100 0.085 0.000 0.859 198 R CB 0.961 31.339 30.300 0.129 0.000 1.148 198 R HN 0.580 nan 8.270 nan 0.000 0.482 205 G N 4.153 112.971 108.800 0.029 0.000 2.404 205 G HA2 0.265 4.225 3.960 -0.000 0.000 0.230 205 G HA3 0.265 4.225 3.960 -0.000 0.000 0.230 205 G C -1.256 173.673 174.900 0.048 0.000 1.516 205 G CA -0.872 44.253 45.100 0.042 0.000 1.026 205 G HN 0.914 nan 8.290 nan 0.000 0.660 206 L N 2.558 123.830 121.223 0.083 0.000 2.326 206 L HA 0.603 4.942 4.340 -0.000 0.000 0.278 206 L C 1.067 177.954 176.870 0.028 0.000 1.092 206 L CA -0.814 54.065 54.840 0.066 0.000 0.810 206 L CB 1.378 43.502 42.059 0.108 0.000 1.153 206 L HN 0.589 nan 8.230 nan 0.000 0.439 207 R N 2.583 123.002 120.500 -0.135 0.000 2.407 207 R HA 0.423 4.763 4.340 -0.000 0.000 0.303 207 R C -1.760 174.272 176.300 -0.446 0.000 0.981 207 R CA -0.418 55.571 56.100 -0.184 0.000 0.905 207 R CB 1.070 31.268 30.300 -0.170 0.000 1.099 207 R HN 0.434 nan 8.270 nan 0.000 0.459 208 Y N 3.214 123.417 120.300 -0.162 0.000 2.446 208 Y HA 0.375 4.925 4.550 -0.000 0.000 0.345 208 Y C 0.049 175.705 175.900 -0.405 0.000 0.984 208 Y CA -0.783 57.162 58.100 -0.258 0.000 1.058 208 Y CB 2.030 40.414 38.460 -0.126 0.000 1.220 208 Y HN 0.350 nan 8.280 nan 0.000 0.455 209 L N 1.966 122.800 121.223 -0.648 0.000 2.350 209 L HA 0.497 4.837 4.340 -0.000 0.000 0.275 209 L C 0.141 176.574 176.870 -0.729 0.000 1.099 209 L CA -0.504 53.788 54.840 -0.915 0.000 0.808 209 L CB 1.427 42.490 42.059 -1.660 0.000 1.149 209 L HN 0.555 nan 8.230 nan 0.000 0.442 210 S N 1.857 117.348 115.700 -0.349 0.000 2.498 210 S HA 0.238 4.708 4.470 -0.000 0.000 0.317 210 S C -0.474 174.185 174.600 0.099 0.000 1.090 210 S CA -0.701 57.470 58.200 -0.049 0.000 1.089 210 S CB 0.941 64.142 63.200 0.001 0.000 0.997 210 S HN 0.718 nan 8.310 nan 0.000 0.470 211 C N 5.110 124.593 119.300 0.306 0.000 2.653 211 C HA 0.328 4.788 4.460 -0.000 0.000 0.421 211 C C 2.153 177.226 174.990 0.138 0.000 1.334 211 C CA 0.389 59.607 59.018 0.333 0.000 1.885 211 C CB -0.573 27.358 27.740 0.317 0.000 2.645 211 C HN 1.047 nan 8.230 nan 0.000 0.601 212 S N 4.589 120.336 115.700 0.079 0.000 2.447 212 S HA -0.121 4.349 4.470 -0.000 0.000 0.233 212 S C 1.421 176.002 174.600 -0.031 0.000 1.006 212 S CA 1.170 59.377 58.200 0.011 0.000 0.957 212 S CB -0.232 62.952 63.200 -0.027 0.000 0.773 212 S HN 0.875 nan 8.310 nan 0.000 0.507 213 L N 0.483 121.672 121.223 -0.057 0.000 2.356 213 L HA 0.158 4.498 4.340 -0.000 0.000 0.193 213 L C 2.478 179.367 176.870 0.032 0.000 1.087 213 L CA 1.170 55.934 54.840 -0.127 0.000 0.817 213 L CB 0.024 41.876 42.059 -0.346 0.000 1.035 213 L HN 0.640 nan 8.230 nan 0.000 0.482 214 C N -1.087 118.281 119.300 0.114 0.000 2.799 214 C HA 0.585 5.045 4.460 -0.000 0.000 0.267 214 C C 1.610 176.693 174.990 0.154 0.000 1.257 214 C CA -0.054 59.103 59.018 0.231 0.000 1.702 214 C CB -0.132 27.810 27.740 0.337 0.000 1.934 214 C HN 0.661 nan 8.230 nan 0.000 0.594 215 A N -0.587 122.304 122.820 0.118 0.000 2.887 215 A HA -0.246 4.074 4.320 -0.000 0.000 0.257 215 A C 0.545 178.196 177.584 0.112 0.000 1.372 215 A CA 0.798 52.880 52.037 0.076 0.000 0.879 215 A CB -2.838 16.143 19.000 -0.031 0.000 1.082 215 A HN 1.485 nan 8.150 nan 0.000 0.703 216 C N 0.651 120.062 119.300 0.184 0.000 2.653 216 C HA 0.480 4.940 4.460 -0.000 0.000 0.421 216 C C 0.636 175.828 174.990 0.337 0.000 1.334 216 C CA 0.164 59.323 59.018 0.235 0.000 1.885 216 C CB -0.327 27.556 27.740 0.239 0.000 2.645 216 C HN 0.590 nan 8.230 nan 0.000 0.601 217 E N 3.846 124.218 120.200 0.287 0.000 2.158 217 E HA 0.494 4.844 4.350 -0.000 0.000 0.271 217 E C -1.215 175.613 176.600 0.380 0.000 0.911 217 E CA -0.279 56.281 56.400 0.266 0.000 0.767 217 E CB 1.191 30.965 29.700 0.122 0.000 1.120 217 E HN 0.795 nan 8.360 nan 0.000 0.405 218 W N 3.198 124.581 121.300 0.139 0.000 2.915 218 W HA 0.343 5.003 4.660 -0.000 0.000 0.337 218 W C -0.605 175.879 176.519 -0.057 0.000 1.102 218 W CA -1.053 56.294 57.345 0.005 0.000 1.224 218 W CB 0.497 29.948 29.460 -0.016 0.000 1.416 218 W HN 0.440 nan 8.180 nan 0.000 0.503 219 H N 2.881 121.689 119.070 -0.438 0.000 2.886 219 H HA 0.076 4.631 4.556 -0.000 0.000 0.329 219 H C -1.716 173.480 175.328 -0.221 0.000 1.044 219 H CA 0.631 56.294 56.048 -0.641 0.000 1.456 219 H CB 0.748 30.159 29.762 -0.584 0.000 1.464 219 H HN 0.722 nan 8.280 nan 0.000 0.573 220 Y N 5.043 124.755 120.300 -0.981 0.000 2.386 220 Y HA 0.176 4.726 4.550 -0.000 0.000 0.334 220 Y C -0.935 174.550 175.900 -0.692 0.000 1.002 220 Y CA -0.717 57.012 58.100 -0.619 0.000 1.068 220 Y CB 1.145 39.355 38.460 -0.416 0.000 1.203 220 Y HN 0.515 nan 8.280 nan 0.000 0.443 221 V N 7.920 127.327 119.914 -0.845 0.000 2.681 221 V HA -0.074 4.046 4.120 -0.000 0.000 0.306 221 V C 1.312 177.220 176.094 -0.310 0.000 1.077 221 V CA 0.969 62.967 62.300 -0.503 0.000 1.224 221 V CB 0.616 32.218 31.823 -0.370 0.000 0.879 221 V HN 1.053 nan 8.190 nan 0.000 0.494 222 R N 4.608 125.010 120.500 -0.163 0.000 2.189 222 R HA 0.017 4.357 4.340 -0.000 0.000 0.223 222 R C 1.167 177.478 176.300 0.017 0.000 1.092 222 R CA 1.363 57.426 56.100 -0.062 0.000 0.989 222 R CB 0.055 30.331 30.300 -0.039 0.000 0.876 222 R HN 0.887 nan 8.270 nan 0.000 0.457 223 I N -1.168 119.405 120.570 0.004 0.000 3.478 223 I HA 0.339 4.509 4.170 -0.000 0.000 0.347 223 I C -1.036 175.118 176.117 0.061 0.000 1.443 223 I CA -0.177 61.161 61.300 0.064 0.000 1.097 223 I CB -0.015 38.015 38.000 0.049 0.000 1.598 223 I HN -0.116 nan 8.210 nan 0.000 0.474 224 K N 1.336 121.783 120.400 0.079 0.000 2.523 224 K HA 0.403 4.723 4.320 -0.000 0.000 0.257 224 K C -0.984 175.736 176.600 0.200 0.000 0.932 224 K CA -0.443 55.898 56.287 0.091 0.000 0.812 224 K CB 2.506 34.983 32.500 -0.040 0.000 1.326 224 K HN 0.378 nan 8.250 nan 0.000 0.433 225 C N 3.052 122.446 119.300 0.156 0.000 2.657 225 C HA 0.140 4.600 4.460 -0.000 0.000 0.420 225 C C 1.767 176.876 174.990 0.198 0.000 1.323 225 C CA 0.566 59.668 59.018 0.140 0.000 1.894 225 C CB -0.275 27.524 27.740 0.099 0.000 2.681 225 C HN 0.915 nan 8.230 nan 0.000 0.613 226 S N 2.021 117.764 115.700 0.071 0.000 2.562 226 S HA -0.067 4.403 4.470 -0.000 0.000 0.221 226 S C 1.160 175.741 174.600 -0.031 0.000 0.975 226 S CA 1.260 59.380 58.200 -0.134 0.000 0.918 226 S CB -0.380 62.679 63.200 -0.236 0.000 0.772 226 S HN 1.017 nan 8.310 nan 0.000 0.531 227 H N 1.313 120.370 119.070 -0.022 0.000 2.356 227 H HA 0.361 4.917 4.556 -0.000 0.000 0.306 227 H C 1.144 176.496 175.328 0.039 0.000 1.142 227 H CA 0.814 56.860 56.048 -0.003 0.000 1.673 227 H CB -0.148 29.605 29.762 -0.015 0.000 1.505 227 H HN 0.548 nan 8.280 nan 0.000 0.638 228 C N 1.362 120.592 119.300 -0.118 0.000 2.656 228 C HA 0.277 4.737 4.460 -0.000 0.000 0.391 228 C C 0.840 175.839 174.990 0.015 0.000 1.300 228 C CA -0.360 58.598 59.018 -0.100 0.000 2.302 228 C CB 0.463 28.215 27.740 0.019 0.000 2.655 228 C HN 0.761 nan 8.230 nan 0.000 0.656 229 E N 0.150 120.365 120.200 0.025 0.000 2.423 229 E HA 0.116 4.466 4.350 -0.000 0.000 0.198 229 E C -0.226 176.407 176.600 0.055 0.000 1.038 229 E CA -0.026 56.420 56.400 0.076 0.000 1.011 229 E CB 0.152 29.893 29.700 0.068 0.000 1.118 229 E HN 0.692 nan 8.360 nan 0.000 0.451 230 E N 0.477 120.707 120.200 0.051 0.000 2.360 230 E HA 0.143 4.493 4.350 -0.000 0.000 0.269 230 E C 0.608 177.239 176.600 0.051 0.000 1.022 230 E CA 0.257 56.682 56.400 0.043 0.000 0.887 230 E CB 1.086 30.808 29.700 0.037 0.000 0.990 230 E HN 0.219 nan 8.360 nan 0.000 0.426 231 S N 4.477 120.205 115.700 0.047 0.000 2.523 231 S HA 0.058 4.528 4.470 -0.000 0.000 0.217 231 S C 0.926 175.574 174.600 0.079 0.000 0.996 231 S CA -0.234 58.000 58.200 0.056 0.000 0.921 231 S CB -0.108 63.114 63.200 0.037 0.000 0.829 231 S HN 0.391 nan 8.310 nan 0.000 0.495 232 K N 2.736 123.184 120.400 0.079 0.000 2.591 232 K HA -0.098 4.221 4.320 -0.000 0.000 0.280 232 K C -0.110 176.565 176.600 0.125 0.000 0.964 232 K CA -0.250 56.113 56.287 0.127 0.000 1.014 232 K CB 0.142 32.696 32.500 0.089 0.000 0.877 232 K HN 0.639 nan 8.250 nan 0.000 0.502 233 H N 4.100 123.198 119.070 0.047 0.000 3.299 233 H HA -0.071 4.485 4.556 -0.000 0.000 0.225 233 H C -0.219 175.137 175.328 0.048 0.000 0.834 233 H CA 0.353 56.437 56.048 0.059 0.000 1.370 233 H CB -1.050 28.744 29.762 0.053 0.000 1.526 233 H HN 0.299 nan 8.280 nan 0.000 0.504 234 L N 2.625 123.878 121.223 0.052 0.000 2.466 234 L HA 0.490 4.830 4.340 -0.000 0.000 0.257 234 L C 0.964 177.756 176.870 -0.129 0.000 1.189 234 L CA -0.419 54.368 54.840 -0.089 0.000 0.813 234 L CB 0.610 42.597 42.059 -0.118 0.000 1.118 234 L HN 0.764 nan 8.230 nan 0.000 0.471 235 A N 0.698 123.320 122.820 -0.330 0.000 2.356 235 A HA 0.751 5.071 4.320 -0.000 0.000 0.323 235 A C -1.638 175.578 177.584 -0.613 0.000 1.119 235 A CA -0.360 51.511 52.037 -0.277 0.000 0.790 235 A CB 0.896 19.812 19.000 -0.140 0.000 1.273 235 A HN 0.519 nan 8.150 nan 0.000 0.452 236 Y N 1.528 121.798 120.300 -0.049 0.000 2.338 236 Y HA 0.524 5.074 4.550 -0.000 0.000 0.333 236 Y C -0.271 175.577 175.900 -0.087 0.000 0.968 236 Y CA -0.703 57.362 58.100 -0.057 0.000 1.123 236 Y CB 2.083 40.527 38.460 -0.028 0.000 1.165 236 Y HN 0.623 nan 8.280 nan 0.000 0.452 237 L N 4.704 125.917 121.223 -0.016 0.000 2.381 237 L HA 0.795 5.135 4.340 -0.000 0.000 0.274 237 L C -0.938 175.892 176.870 -0.067 0.000 0.988 237 L CA -0.240 54.554 54.840 -0.076 0.000 0.824 237 L CB 1.619 43.579 42.059 -0.165 0.000 1.263 237 L HN 0.677 nan 8.230 nan 0.000 0.410 238 S N 6.225 121.886 115.700 -0.064 0.000 2.568 238 S HA 0.807 5.276 4.470 -0.000 0.000 0.293 238 S C -0.720 173.848 174.600 -0.052 0.000 1.089 238 S CA -0.813 57.350 58.200 -0.062 0.000 0.945 238 S CB 2.221 65.369 63.200 -0.086 0.000 1.077 238 S HN 0.900 nan 8.310 nan 0.000 0.485 239 L N -0.128 121.076 121.223 -0.032 0.000 2.381 239 L HA 0.808 5.148 4.340 -0.000 0.000 0.268 239 L C -0.296 176.579 176.870 0.009 0.000 0.997 239 L CA -0.803 54.025 54.840 -0.020 0.000 0.818 239 L CB 1.718 43.762 42.059 -0.025 0.000 1.310 239 L HN 0.774 nan 8.230 nan 0.000 0.416 240 E N 1.993 122.196 120.200 0.004 0.000 2.459 240 E HA 0.082 4.432 4.350 -0.000 0.000 0.264 240 E C -1.084 175.559 176.600 0.072 0.000 1.055 240 E CA 0.811 57.225 56.400 0.024 0.000 0.957 240 E CB 0.357 30.055 29.700 -0.003 0.000 0.952 240 E HN 0.803 nan 8.360 nan 0.000 0.448 244 Q N 1.914 121.777 119.800 0.105 0.000 2.341 244 Q HA 0.517 4.857 4.340 -0.000 0.000 0.268 244 Q C -2.717 173.301 176.000 0.031 0.000 1.013 244 Q CA -2.088 53.775 55.803 0.101 0.000 0.798 244 Q CB 2.837 31.686 28.738 0.185 0.000 1.253 244 Q HN 0.179 nan 8.270 nan 0.000 0.457 245 P HA 0.113 nan 4.420 nan 0.000 0.274 245 P C -0.502 176.740 177.300 -0.096 0.000 1.246 245 P CA 0.019 63.093 63.100 -0.043 0.000 0.795 245 P CB 1.309 32.984 31.700 -0.041 0.000 1.006 246 A N 1.406 124.164 122.820 -0.103 0.000 2.095 246 A HA -0.060 4.260 4.320 -0.000 0.000 0.212 246 A C 1.802 179.261 177.584 -0.208 0.000 1.162 246 A CA 0.370 52.324 52.037 -0.138 0.000 0.753 246 A CB -0.679 18.263 19.000 -0.096 0.000 0.840 246 A HN 0.635 nan 8.150 nan 0.000 0.468 247 E N 0.684 120.773 120.200 -0.186 0.000 2.204 247 E HA -0.131 4.218 4.350 -0.000 0.000 0.194 247 E C 0.207 176.551 176.600 -0.426 0.000 0.989 247 E CA 0.774 57.041 56.400 -0.222 0.000 0.824 247 E CB -0.263 29.367 29.700 -0.117 0.000 0.756 247 E HN 0.343 nan 8.360 nan 0.000 0.477 248 K N 1.273 121.404 120.400 -0.448 0.000 2.675 248 K HA 0.392 4.712 4.320 -0.000 0.000 0.213 248 K C 0.036 176.171 176.600 -0.774 0.000 1.074 248 K CA -0.097 55.742 56.287 -0.747 0.000 1.172 248 K CB 0.777 33.149 32.500 -0.212 0.000 0.927 248 K HN 0.111 nan 8.250 nan 0.000 0.471 249 A N 0.673 123.082 122.820 -0.685 0.000 2.440 249 A HA 0.207 4.527 4.320 -0.000 0.000 0.251 249 A C 1.462 178.876 177.584 -0.283 0.000 1.089 249 A CA -0.349 51.464 52.037 -0.372 0.000 0.779 249 A CB 0.504 19.341 19.000 -0.272 0.000 1.022 249 A HN 0.045 nan 8.150 nan 0.000 0.492 250 V N 2.908 122.812 119.914 -0.017 0.000 2.535 250 V HA 0.007 4.127 4.120 -0.000 0.000 0.246 250 V C 1.079 177.385 176.094 0.353 0.000 1.045 250 V CA 0.946 63.382 62.300 0.226 0.000 1.058 250 V CB -0.582 31.360 31.823 0.198 0.000 0.689 250 V HN 0.698 nan 8.190 nan 0.000 0.461 251 L N 1.924 123.280 121.223 0.222 0.000 2.282 251 L HA 0.520 4.860 4.340 -0.000 0.000 0.288 251 L C -0.526 176.374 176.870 0.049 0.000 1.033 251 L CA -0.254 54.693 54.840 0.178 0.000 0.807 251 L CB 1.021 43.201 42.059 0.201 0.000 1.209 251 L HN 0.238 nan 8.230 nan 0.000 0.423 252 R N 4.070 124.626 120.500 0.093 0.000 2.538 252 R HA 0.552 4.892 4.340 -0.000 0.000 0.292 252 R C -0.839 175.513 176.300 0.087 0.000 1.008 252 R CA -0.694 55.448 56.100 0.071 0.000 0.896 252 R CB 2.049 32.383 30.300 0.057 0.000 1.187 252 R HN 0.689 nan 8.270 nan 0.000 0.440 253 A N 2.413 125.233 122.820 -0.001 0.000 2.362 253 A HA 0.145 4.465 4.320 -0.000 0.000 0.276 253 A C -0.121 177.423 177.584 -0.066 0.000 1.153 253 A CA -0.292 51.725 52.037 -0.034 0.000 0.813 253 A CB 0.389 19.314 19.000 -0.125 0.000 1.081 253 A HN 0.792 nan 8.150 nan 0.000 0.507 254 E N 2.227 122.391 120.200 -0.059 0.000 2.223 254 E HA 0.357 4.706 4.350 -0.000 0.000 0.282 254 E C -0.114 176.317 176.600 -0.282 0.000 1.046 254 E CA -0.137 56.090 56.400 -0.290 0.000 0.857 254 E CB 0.526 30.181 29.700 -0.074 0.000 1.055 254 E HN 0.698 nan 8.360 nan 0.000 0.409 255 T N 1.200 115.491 114.554 -0.439 0.000 2.863 255 T HA 0.453 4.803 4.350 -0.000 0.000 0.285 255 T C -0.693 173.892 174.700 -0.192 0.000 1.009 255 T CA -0.946 60.931 62.100 -0.370 0.000 0.989 255 T CB 1.334 69.758 68.868 -0.740 0.000 1.004 255 T HN 0.457 nan 8.240 nan 0.000 0.455 256 C N 6.115 125.435 119.300 0.033 0.000 2.346 256 C HA 0.667 5.127 4.460 -0.000 0.000 0.326 256 C C -1.634 173.466 174.990 0.183 0.000 1.224 256 C CA -1.928 57.134 59.018 0.074 0.000 1.408 256 C CB 1.294 29.072 27.740 0.063 0.000 2.089 256 C HN 0.812 nan 8.230 nan 0.000 0.456 257 P HA -0.004 nan 4.420 nan 0.000 0.231 257 P C 1.220 178.524 177.300 0.006 0.000 1.168 257 P CA 1.033 64.161 63.100 0.046 0.000 0.779 257 P CB 0.279 31.974 31.700 -0.007 0.000 0.844 258 S N 0.391 116.100 115.700 0.016 0.000 2.371 258 S HA -0.082 4.388 4.470 -0.000 0.000 0.224 258 S C 2.010 176.631 174.600 0.035 0.000 1.029 258 S CA 1.600 59.811 58.200 0.018 0.000 0.978 258 S CB -0.899 62.314 63.200 0.022 0.000 0.833 258 S HN 0.439 nan 8.310 nan 0.000 0.466 259 C N 1.387 120.726 119.300 0.065 0.000 3.183 259 C HA 0.442 4.902 4.460 -0.000 0.000 0.285 259 C C 0.991 176.010 174.990 0.048 0.000 1.313 259 C CA -0.123 58.945 59.018 0.083 0.000 1.711 259 C CB -1.224 26.626 27.740 0.184 0.000 2.135 259 C HN 0.703 nan 8.230 nan 0.000 0.651 260 Q N 0.493 120.319 119.800 0.043 0.000 2.453 260 Q HA -0.143 4.197 4.340 -0.000 0.000 0.294 260 Q C -0.017 176.083 176.000 0.166 0.000 1.295 260 Q CA 1.171 56.973 55.803 -0.001 0.000 0.853 260 Q CB -2.195 26.433 28.738 -0.183 0.000 1.193 260 Q HN 0.927 nan 8.270 nan 0.000 0.461 261 G N 0.774 109.704 108.800 0.216 0.000 2.410 261 G HA2 0.593 4.553 3.960 -0.000 0.000 0.330 261 G HA3 0.593 4.553 3.960 -0.000 0.000 0.330 261 G C -0.852 174.181 174.900 0.222 0.000 1.142 261 G CA -0.314 44.871 45.100 0.142 0.000 0.902 261 G HN 0.588 nan 8.290 nan 0.000 0.491 262 Y N -0.200 120.113 120.300 0.022 0.000 2.512 262 Y HA 0.791 5.341 4.550 -0.000 0.000 0.348 262 Y C -1.505 174.346 175.900 -0.081 0.000 0.990 262 Y CA -1.957 56.087 58.100 -0.093 0.000 1.033 262 Y CB 2.259 40.615 38.460 -0.173 0.000 1.259 262 Y HN 0.529 nan 8.280 nan 0.000 0.461 263 L N 3.726 124.953 121.223 0.007 0.000 2.406 263 L HA 0.545 4.885 4.340 -0.000 0.000 0.272 263 L C -1.151 175.726 176.870 0.011 0.000 0.980 263 L CA -0.907 53.898 54.840 -0.059 0.000 0.831 263 L CB 1.788 43.788 42.059 -0.098 0.000 1.253 263 L HN 0.743 nan 8.230 nan 0.000 0.406 264 K N 4.186 124.593 120.400 0.011 0.000 2.412 264 K HA 0.324 4.644 4.320 -0.000 0.000 0.281 264 K C -0.751 175.611 176.600 -0.397 0.000 1.027 264 K CA 0.155 56.349 56.287 -0.156 0.000 0.989 264 K CB 0.442 32.868 32.500 -0.123 0.000 0.935 264 K HN 0.581 nan 8.250 nan 0.000 0.475 265 Q N 2.434 121.930 119.800 -0.507 0.000 2.372 265 Q HA 0.391 4.731 4.340 -0.000 0.000 0.273 265 Q C -1.226 174.396 176.000 -0.630 0.000 1.078 265 Q CA -0.804 54.684 55.803 -0.524 0.000 0.806 265 Q CB 1.741 30.328 28.738 -0.252 0.000 1.332 265 Q HN 0.353 nan 8.270 nan 0.000 0.435 266 F N 1.071 121.003 119.950 -0.030 0.000 2.458 266 F HA 0.406 4.933 4.527 -0.000 0.000 0.336 266 F C -0.646 175.137 175.800 -0.030 0.000 1.114 266 F CA -0.728 57.316 58.000 0.074 0.000 0.987 266 F CB 0.907 39.941 39.000 0.057 0.000 1.130 266 F HN 0.404 nan 8.300 nan 0.000 0.458 267 Y N 3.756 124.215 120.300 0.265 0.000 2.434 267 Y HA 0.312 4.861 4.550 -0.000 0.000 0.341 267 Y C 0.929 176.947 175.900 0.196 0.000 0.965 267 Y CA -0.546 57.694 58.100 0.233 0.000 1.205 267 Y CB 0.924 39.598 38.460 0.356 0.000 1.121 267 Y HN 0.587 nan 8.280 nan 0.000 0.507 268 L N 1.758 123.079 121.223 0.163 0.000 2.376 268 L HA -0.130 4.209 4.340 -0.000 0.000 0.219 268 L C 2.369 179.223 176.870 -0.027 0.000 1.133 268 L CA 0.966 55.842 54.840 0.061 0.000 0.816 268 L CB -0.057 42.001 42.059 -0.001 0.000 0.933 268 L HN 0.698 nan 8.230 nan 0.000 0.449 269 E N 0.507 120.640 120.200 -0.111 0.000 2.171 269 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 269 E C 1.666 177.978 176.600 -0.480 0.000 0.997 269 E CA 1.621 57.794 56.400 -0.378 0.000 0.810 269 E CB 0.027 29.348 29.700 -0.633 0.000 0.738 269 E HN 0.510 nan 8.360 nan 0.000 0.467 270 F N -0.272 119.714 119.950 0.059 0.000 2.714 270 F HA 0.242 4.769 4.527 -0.000 0.000 0.294 270 F C 0.328 176.140 175.800 0.020 0.000 1.120 270 F CA 0.001 58.021 58.000 0.034 0.000 1.398 270 F CB 0.779 39.801 39.000 0.037 0.000 1.120 270 F HN -0.144 nan 8.300 nan 0.000 0.589 271 D N -0.117 120.368 120.400 0.142 0.000 2.419 271 D HA 0.105 4.744 4.640 -0.000 0.000 0.219 271 D C 0.693 176.983 176.300 -0.016 0.000 1.349 271 D CA -0.265 53.771 54.000 0.060 0.000 0.964 271 D CB 0.920 41.774 40.800 0.090 0.000 1.463 271 D HN 0.268 nan 8.370 nan 0.000 0.573 272 R N 2.322 122.735 120.500 -0.146 0.000 2.285 272 R HA -0.017 4.323 4.340 -0.000 0.000 0.213 272 R C 0.328 176.471 176.300 -0.260 0.000 1.068 272 R CA 0.915 56.877 56.100 -0.230 0.000 1.004 272 R CB -0.140 29.971 30.300 -0.314 0.000 0.873 272 R HN 0.278 nan 8.270 nan 0.000 0.467 273 H N 0.742 119.796 119.070 -0.026 0.000 2.539 273 H HA 0.314 4.870 4.556 -0.000 0.000 0.269 273 H C 0.391 175.677 175.328 -0.069 0.000 0.980 273 H CA 0.164 56.185 56.048 -0.046 0.000 1.152 273 H CB 0.123 29.862 29.762 -0.039 0.000 1.407 273 H HN 0.316 nan 8.280 nan 0.000 0.564 274 A N 1.422 124.254 122.820 0.020 0.000 2.540 274 A HA 0.050 4.370 4.320 -0.000 0.000 0.239 274 A C 0.371 177.886 177.584 -0.116 0.000 1.061 274 A CA 0.287 52.282 52.037 -0.070 0.000 0.758 274 A CB 0.160 19.156 19.000 -0.008 0.000 0.991 274 A HN 0.350 nan 8.150 nan 0.000 0.502 275 D N 1.737 121.996 120.400 -0.235 0.000 2.649 275 D HA 0.492 5.132 4.640 -0.000 0.000 0.249 275 D C 0.876 177.003 176.300 -0.288 0.000 1.112 275 D CA 0.125 54.010 54.000 -0.193 0.000 0.850 275 D CB 2.025 42.741 40.800 -0.139 0.000 1.399 275 D HN 0.439 nan 8.370 nan 0.000 0.503 276 A N 3.842 126.587 122.820 -0.124 0.000 1.940 276 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 276 A C 2.015 179.587 177.584 -0.021 0.000 1.176 276 A CA 1.200 53.235 52.037 -0.004 0.000 0.631 276 A CB -0.406 18.642 19.000 0.081 0.000 0.814 276 A HN 0.638 nan 8.150 nan 0.000 0.446 277 L N -1.254 119.940 121.223 -0.049 0.000 2.102 277 L HA 0.112 4.452 4.340 -0.000 0.000 0.202 277 L C 2.760 179.591 176.870 -0.064 0.000 1.076 277 L CA 1.413 56.240 54.840 -0.021 0.000 0.761 277 L CB -0.358 41.702 42.059 0.001 0.000 0.921 277 L HN 0.315 nan 8.230 nan 0.000 0.444 278 A N -0.285 122.463 122.820 -0.118 0.000 1.873 278 A HA -0.243 4.077 4.320 -0.000 0.000 0.215 278 A C 1.804 179.281 177.584 -0.179 0.000 1.186 278 A CA 2.123 54.080 52.037 -0.134 0.000 0.616 278 A CB -0.876 18.044 19.000 -0.133 0.000 0.823 278 A HN 0.541 nan 8.150 nan 0.000 0.442 279 D N -0.550 119.639 120.400 -0.351 0.000 2.219 279 D HA -0.066 4.574 4.640 -0.000 0.000 0.205 279 D C 1.569 177.778 176.300 -0.151 0.000 0.970 279 D CA 1.192 54.918 54.000 -0.457 0.000 0.851 279 D CB -0.145 39.969 40.800 -1.144 0.000 0.943 279 D HN 0.510 nan 8.370 nan 0.000 0.488 280 D N 0.226 120.616 120.400 -0.017 0.000 2.084 280 D HA -0.111 4.529 4.640 -0.000 0.000 0.194 280 D C 1.890 178.278 176.300 0.147 0.000 0.990 280 D CA 0.877 55.023 54.000 0.243 0.000 0.826 280 D CB -0.144 40.780 40.800 0.207 0.000 0.971 280 D HN 0.141 nan 8.370 nan 0.000 0.453 281 L N -0.122 121.149 121.223 0.079 0.000 2.191 281 L HA -0.048 4.291 4.340 -0.000 0.000 0.212 281 L C 2.248 179.178 176.870 0.101 0.000 1.103 281 L CA 1.025 55.928 54.840 0.105 0.000 0.769 281 L CB -0.365 41.746 42.059 0.087 0.000 0.908 281 L HN 0.082 nan 8.230 nan 0.000 0.438 282 A N -0.862 121.984 122.820 0.044 0.000 2.251 282 A HA 0.028 4.348 4.320 -0.000 0.000 0.209 282 A C 1.538 179.282 177.584 0.266 0.000 1.187 282 A CA 0.805 52.869 52.037 0.045 0.000 0.823 282 A CB -0.152 18.814 19.000 -0.057 0.000 0.846 282 A HN 0.406 nan 8.150 nan 0.000 0.486 283 S N -0.970 114.860 115.700 0.216 0.000 2.751 283 S HA 0.354 4.824 4.470 -0.000 0.000 0.247 283 S C 0.743 175.439 174.600 0.159 0.000 1.103 283 S CA -0.326 58.004 58.200 0.216 0.000 1.090 283 S CB -0.674 62.675 63.200 0.248 0.000 0.928 283 S HN 0.295 nan 8.310 nan 0.000 0.502 284 L N 0.570 121.879 121.223 0.144 0.000 2.275 284 L HA 0.040 4.380 4.340 -0.000 0.000 0.215 284 L C 2.901 179.804 176.870 0.056 0.000 1.119 284 L CA 1.156 56.051 54.840 0.092 0.000 0.790 284 L CB -0.652 41.446 42.059 0.065 0.000 0.919 284 L HN 0.600 nan 8.230 nan 0.000 0.443 285 A N 0.404 123.258 122.820 0.057 0.000 1.940 285 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 285 A C 2.229 179.809 177.584 -0.006 0.000 1.176 285 A CA 1.742 53.790 52.037 0.018 0.000 0.631 285 A CB -0.590 18.419 19.000 0.014 0.000 0.814 285 A HN 0.335 nan 8.150 nan 0.000 0.446 286 L N 0.266 121.490 121.223 0.002 0.000 2.093 286 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 286 L C 1.740 178.528 176.870 -0.136 0.000 1.085 286 L CA 2.272 57.076 54.840 -0.060 0.000 0.755 286 L CB -0.720 41.315 42.059 -0.041 0.000 0.904 286 L HN 0.399 nan 8.230 nan 0.000 0.435 287 D N -0.610 119.756 120.400 -0.056 0.000 2.116 287 D HA -0.269 4.371 4.640 -0.000 0.000 0.193 287 D C 2.121 178.377 176.300 -0.073 0.000 0.998 287 D CA 2.097 56.075 54.000 -0.036 0.000 0.836 287 D CB -0.090 40.783 40.800 0.122 0.000 0.951 287 D HN 0.419 nan 8.370 nan 0.000 0.449 288 M N 0.136 119.713 119.600 -0.038 0.000 2.117 288 M HA -0.138 4.342 4.480 -0.000 0.000 0.262 288 M C 2.272 178.540 176.300 -0.054 0.000 1.065 288 M CA 1.006 56.287 55.300 -0.033 0.000 1.114 288 M CB -0.088 32.498 32.600 -0.023 0.000 1.361 288 M HN -0.165 nan 8.290 nan 0.000 0.408 289 R N 0.879 121.333 120.500 -0.078 0.000 2.103 289 R HA -0.098 4.241 4.340 -0.000 0.000 0.242 289 R C 1.722 177.959 176.300 -0.105 0.000 1.142 289 R CA 1.734 57.784 56.100 -0.083 0.000 0.960 289 R CB -0.697 29.547 30.300 -0.093 0.000 0.858 289 R HN 0.373 nan 8.270 nan 0.000 0.439 290 L N -0.951 120.145 121.223 -0.210 0.000 2.131 290 L HA 0.064 4.404 4.340 -0.000 0.000 0.206 290 L C 2.267 179.124 176.870 -0.022 0.000 1.087 290 L CA 1.062 55.752 54.840 -0.250 0.000 0.767 290 L CB -0.429 41.113 42.059 -0.862 0.000 0.917 290 L HN 0.270 nan 8.230 nan 0.000 0.441 291 A N -0.430 122.383 122.820 -0.012 0.000 2.168 291 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 291 A C 1.982 179.586 177.584 0.034 0.000 1.152 291 A CA 1.085 53.166 52.037 0.072 0.000 0.716 291 A CB -0.263 18.783 19.000 0.077 0.000 0.794 291 A HN 0.447 nan 8.150 nan 0.000 0.465 292 E N -0.546 119.661 120.200 0.012 0.000 2.276 292 E HA -0.042 4.307 4.350 -0.000 0.000 0.193 292 E C 0.514 177.121 176.600 0.012 0.000 0.983 292 E CA 0.334 56.736 56.400 0.003 0.000 0.861 292 E CB 0.081 29.776 29.700 -0.008 0.000 0.817 292 E HN 0.349 nan 8.360 nan 0.000 0.485 293 D N 0.058 120.486 120.400 0.046 0.000 2.363 293 D HA 0.027 4.666 4.640 -0.000 0.000 0.226 293 D C 0.807 177.113 176.300 0.009 0.000 1.020 293 D CA 0.750 54.801 54.000 0.085 0.000 0.892 293 D CB 0.394 41.314 40.800 0.200 0.000 0.900 293 D HN 0.288 nan 8.370 nan 0.000 0.531 294 G N 0.250 109.030 108.800 -0.032 0.000 2.171 294 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.238 294 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.238 294 G C -0.326 174.390 174.900 -0.307 0.000 1.039 294 G CA -0.342 44.659 45.100 -0.164 0.000 0.759 294 G HN 0.315 nan 8.290 nan 0.000 0.501 295 Y N -1.597 118.727 120.300 0.041 0.000 2.446 295 Y HA 0.709 5.259 4.550 -0.000 0.000 0.338 295 Y C 0.301 176.320 175.900 0.199 0.000 1.055 295 Y CA -1.241 56.933 58.100 0.123 0.000 1.101 295 Y CB 1.927 40.483 38.460 0.160 0.000 1.221 295 Y HN 0.253 nan 8.280 nan 0.000 0.460 296 L N 3.694 125.078 121.223 0.268 0.000 2.317 296 L HA 0.560 4.900 4.340 -0.000 0.000 0.281 296 L C -0.547 176.217 176.870 -0.176 0.000 1.024 296 L CA -0.734 54.149 54.840 0.072 0.000 0.810 296 L CB 1.269 43.309 42.059 -0.032 0.000 1.240 296 L HN 0.653 nan 8.230 nan 0.000 0.427 297 R N 3.974 124.285 120.500 -0.314 0.000 2.254 297 R HA 0.447 4.787 4.340 -0.000 0.000 0.318 297 R C -0.116 176.003 176.300 -0.301 0.000 1.031 297 R CA -0.196 55.548 56.100 -0.592 0.000 0.905 297 R CB 0.572 30.556 30.300 -0.527 0.000 1.050 297 R HN 0.743 nan 8.270 nan 0.000 0.456 298 R N 1.646 121.974 120.500 -0.286 0.000 2.613 298 R HA 0.147 4.487 4.340 -0.000 0.000 0.361 298 R C -0.579 175.648 176.300 -0.121 0.000 1.072 298 R CA -0.140 55.851 56.100 -0.180 0.000 1.089 298 R CB 1.045 31.215 30.300 -0.217 0.000 1.343 298 R HN 0.513 nan 8.270 nan 0.000 0.571 299 S N 1.170 116.786 115.700 -0.140 0.000 2.532 299 S HA 0.432 4.902 4.470 -0.000 0.000 0.318 299 S C -2.530 172.043 174.600 -0.045 0.000 1.083 299 S CA -1.827 56.322 58.200 -0.084 0.000 1.131 299 S CB 1.512 64.650 63.200 -0.102 0.000 0.973 299 S HN -0.106 nan 8.310 nan 0.000 0.468 300 P HA 0.285 nan 4.420 nan 0.000 0.271 300 P C -0.781 176.531 177.300 0.021 0.000 1.218 300 P CA -0.356 62.758 63.100 0.023 0.000 0.780 300 P CB 0.369 32.080 31.700 0.019 0.000 0.901 301 N N 1.593 120.314 118.700 0.036 0.000 2.476 301 N HA 0.218 4.958 4.740 -0.000 0.000 0.257 301 N C 0.669 176.205 175.510 0.044 0.000 0.970 301 N CA -0.436 52.634 53.050 0.033 0.000 0.938 301 N CB 0.256 38.763 38.487 0.033 0.000 1.144 301 N HN 0.243 nan 8.380 nan 0.000 0.500 302 L N 3.497 124.731 121.223 0.019 0.000 2.552 302 L HA 0.033 4.373 4.340 -0.000 0.000 0.227 302 L C 1.130 177.997 176.870 -0.005 0.000 1.146 302 L CA 0.512 55.355 54.840 0.006 0.000 0.858 302 L CB -0.082 41.938 42.059 -0.064 0.000 0.969 302 L HN 0.675 nan 8.230 nan 0.000 0.451 303 L N -0.317 120.900 121.223 -0.009 0.000 2.607 303 L HA 0.161 4.501 4.340 -0.000 0.000 0.228 303 L C -0.158 176.696 176.870 -0.027 0.000 1.123 303 L CA 0.039 54.851 54.840 -0.046 0.000 0.890 303 L CB 0.457 42.486 42.059 -0.051 0.000 1.103 303 L HN 0.130 nan 8.230 nan 0.000 0.468 304 L N 0.580 121.804 121.223 0.001 0.000 2.441 304 L HA 0.636 4.976 4.340 -0.000 0.000 0.270 304 L C -0.076 176.730 176.870 -0.108 0.000 0.973 304 L CA -0.579 54.246 54.840 -0.025 0.000 0.842 304 L CB 1.389 43.451 42.059 0.005 0.000 1.239 304 L HN -0.074 nan 8.230 nan 0.000 0.406 305 A N 6.246 128.978 122.820 -0.147 0.000 2.425 305 A HA 0.568 4.888 4.320 -0.000 0.000 0.249 305 A C -1.559 175.779 177.584 -0.411 0.000 1.084 305 A CA -0.835 50.982 52.037 -0.366 0.000 0.781 305 A CB -0.197 18.696 19.000 -0.178 0.000 1.019 305 A HN 0.790 nan 8.150 nan 0.000 0.490 306 P HA -0.074 nan 4.420 nan 0.000 0.220 306 P C 0.663 177.828 177.300 -0.225 0.000 1.155 306 P CA 2.261 65.131 63.100 -0.383 0.000 0.880 306 P CB -0.016 31.420 31.700 -0.439 0.000 0.790 307 G N -2.521 106.166 108.800 -0.189 0.000 3.088 307 G HA2 0.434 4.394 3.960 -0.000 0.000 0.620 307 G HA3 0.434 4.394 3.960 -0.000 0.000 0.620 307 G C -0.513 174.310 174.900 -0.128 0.000 1.375 307 G CA -0.635 44.346 45.100 -0.197 0.000 1.016 307 G HN 0.454 nan 8.290 nan 0.000 0.590 308 G N 0.000 108.753 108.800 -0.078 0.000 5.446 308 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 308 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 308 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 308 G HN 0.000 nan 8.290 nan 0.000 0.925