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 3pki_1_D DATA FIRST_RESID 13 DATA SEQUENCE KGKCGLPEIF DPPEELERKV WELARLVWQS SSVVFHTGAG ISTASGIPDF DATA SEQUENCE RGPHGVWTME ERGLAPKFDT TFESARPTQT HMALVQLERV GLLRFLVSQN DATA SEQUENCE VDGLHVRSGF PRDKLAELHG NMFVEECAKC KTQYVRDTVV GTMGLKATGR DATA SEQUENCE LCTVAKARGL RACRGELRDT ILDWEDSLPD RDLALADEAS RNADLSITLG DATA SEQUENCE TSLQIRPSGN LPLATKRRGG RLVIVNLQPT KHDRHADLRI HGYVDEVMTR DATA SEQUENCE LMEHLGLEIP AWDGPRVLER ALPPLPRPPT PKL 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.581 176.600 -0.032 0.000 0.988 13 K CA 0.000 56.075 56.287 -0.354 0.000 0.838 13 K CB 0.000 32.174 32.500 -0.543 0.000 1.064 14 G N 1.649 110.427 108.800 -0.037 0.000 2.645 14 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.246 14 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.246 14 G C -0.260 174.668 174.900 0.046 0.000 1.322 14 G CA -0.110 45.004 45.100 0.023 0.000 0.898 14 G HN 0.342 nan 8.290 nan 0.000 0.573 15 K N -1.201 119.230 120.400 0.052 0.000 2.315 15 K HA 0.533 4.853 4.320 -0.000 0.000 0.291 15 K C 0.288 176.940 176.600 0.086 0.000 1.074 15 K CA 0.439 56.756 56.287 0.051 0.000 0.936 15 K CB -0.192 32.325 32.500 0.028 0.000 1.049 15 K HN 1.378 nan 8.250 nan 0.000 0.471 16 C N 1.148 120.507 119.300 0.098 0.000 2.376 16 C HA 0.842 5.302 4.460 -0.000 0.000 0.335 16 C C 1.646 176.691 174.990 0.092 0.000 1.229 16 C CA 0.132 59.228 59.018 0.130 0.000 1.867 16 C CB 0.722 28.572 27.740 0.183 0.000 2.319 16 C HN 1.515 nan 8.230 nan 0.000 0.515 17 G N 2.619 111.471 108.800 0.086 0.000 2.246 17 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.273 17 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.273 17 G C -0.112 174.810 174.900 0.038 0.000 1.055 17 G CA -0.192 44.946 45.100 0.063 0.000 0.851 17 G HN 0.747 nan 8.290 nan 0.000 0.500 18 L N 1.082 122.320 121.223 0.025 0.000 2.461 18 L HA 0.280 4.620 4.340 -0.000 0.000 0.272 18 L C -0.894 175.970 176.870 -0.011 0.000 1.197 18 L CA -1.629 53.215 54.840 0.006 0.000 0.836 18 L CB 0.259 42.317 42.059 -0.002 0.000 1.105 18 L HN 0.067 nan 8.230 nan 0.000 0.477 19 P HA 0.050 nan 4.420 nan 0.000 0.269 19 P C -0.860 176.404 177.300 -0.061 0.000 1.209 19 P CA -0.175 62.913 63.100 -0.019 0.000 0.776 19 P CB 0.528 32.222 31.700 -0.009 0.000 0.876 20 E N 1.240 121.399 120.200 -0.068 0.000 2.349 20 E HA 0.351 4.701 4.350 -0.000 0.000 0.265 20 E C -0.101 176.352 176.600 -0.246 0.000 1.064 20 E CA -0.498 55.776 56.400 -0.209 0.000 0.886 20 E CB 0.554 30.091 29.700 -0.271 0.000 1.036 20 E HN 0.390 nan 8.360 nan 0.000 0.413 21 I N 2.011 122.320 120.570 -0.435 0.000 2.441 21 I HA 0.338 4.508 4.170 -0.000 0.000 0.295 21 I C -0.829 174.979 176.117 -0.516 0.000 0.994 21 I CA -0.631 60.437 61.300 -0.387 0.000 1.144 21 I CB 0.931 38.563 38.000 -0.612 0.000 1.314 21 I HN 0.346 nan 8.210 nan 0.000 0.445 22 F N 3.144 123.046 119.950 -0.079 0.000 2.553 22 F HA 0.313 4.840 4.527 -0.000 0.000 0.335 22 F C -0.168 175.639 175.800 0.011 0.000 1.148 22 F CA -0.934 57.050 58.000 -0.028 0.000 0.963 22 F CB 1.182 40.163 39.000 -0.032 0.000 1.217 22 F HN 0.358 nan 8.300 nan 0.000 0.441 23 D N 4.937 125.456 120.400 0.198 0.000 2.424 23 D HA 0.161 4.801 4.640 -0.000 0.000 0.244 23 D C -2.132 174.257 176.300 0.148 0.000 1.134 23 D CA -0.984 53.112 54.000 0.159 0.000 0.881 23 D CB 0.766 41.654 40.800 0.148 0.000 1.191 23 D HN 0.151 nan 8.370 nan 0.000 0.445 24 P HA 0.064 nan 4.420 nan 0.000 0.270 24 P C -1.867 175.489 177.300 0.094 0.000 1.223 24 P CA -0.971 62.184 63.100 0.092 0.000 0.785 24 P CB 0.051 31.793 31.700 0.069 0.000 0.923 25 P HA -0.257 nan 4.420 nan 0.000 0.216 25 P C 1.607 178.963 177.300 0.094 0.000 1.157 25 P CA 2.460 65.612 63.100 0.087 0.000 0.880 25 P CB -0.412 31.331 31.700 0.071 0.000 0.791 26 E N 0.347 120.597 120.200 0.083 0.000 2.077 26 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 26 E C 2.027 178.684 176.600 0.095 0.000 0.989 26 E CA 1.723 58.174 56.400 0.086 0.000 0.800 26 E CB -1.522 28.218 29.700 0.066 0.000 0.746 26 E HN 0.485 nan 8.360 nan 0.000 0.452 27 E N -0.710 119.542 120.200 0.088 0.000 2.072 27 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 27 E C 2.184 178.845 176.600 0.101 0.000 0.985 27 E CA 1.113 57.567 56.400 0.089 0.000 0.801 27 E CB -0.139 29.611 29.700 0.084 0.000 0.750 27 E HN 0.393 nan 8.360 nan 0.000 0.452 28 L N 1.394 122.680 121.223 0.106 0.000 2.017 28 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 28 L C 2.074 179.018 176.870 0.123 0.000 1.073 28 L CA 1.768 56.670 54.840 0.104 0.000 0.745 28 L CB -0.309 41.814 42.059 0.106 0.000 0.894 28 L HN 0.065 nan 8.230 nan 0.000 0.432 29 E N -0.363 119.928 120.200 0.152 0.000 2.085 29 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 29 E C 2.337 179.125 176.600 0.313 0.000 0.994 29 E CA 1.228 57.765 56.400 0.228 0.000 0.801 29 E CB -0.437 29.407 29.700 0.239 0.000 0.743 29 E HN 0.459 nan 8.360 nan 0.000 0.453 30 R N 0.960 121.600 120.500 0.233 0.000 2.075 30 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 30 R C 2.091 178.512 176.300 0.202 0.000 1.126 30 R CA 1.440 57.669 56.100 0.216 0.000 0.963 30 R CB 0.034 30.410 30.300 0.126 0.000 0.858 30 R HN 0.038 nan 8.270 nan 0.000 0.435 31 K N -0.247 120.239 120.400 0.143 0.000 2.057 31 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 31 K C 1.957 178.616 176.600 0.098 0.000 1.049 31 K CA 1.478 57.824 56.287 0.099 0.000 0.931 31 K CB 0.071 32.605 32.500 0.057 0.000 0.714 31 K HN 0.054 nan 8.250 nan 0.000 0.440 32 V N -0.417 119.561 119.914 0.107 0.000 2.548 32 V HA -0.194 3.926 4.120 -0.000 0.000 0.249 32 V C 1.682 177.837 176.094 0.101 0.000 1.055 32 V CA 1.372 63.708 62.300 0.060 0.000 1.065 32 V CB -0.497 31.328 31.823 0.003 0.000 0.681 32 V HN 0.420 nan 8.190 nan 0.000 0.462 33 W N 0.380 121.744 121.300 0.108 0.000 2.363 33 W HA -0.148 4.512 4.660 -0.000 0.000 0.296 33 W C 2.598 179.130 176.519 0.022 0.000 1.212 33 W CA 1.416 58.750 57.345 -0.019 0.000 1.260 33 W CB 0.034 29.440 29.460 -0.091 0.000 1.131 33 W HN 0.195 nan 8.180 nan 0.000 0.530 34 E N 0.493 120.848 120.200 0.257 0.000 2.107 34 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 34 E C 1.932 178.591 176.600 0.099 0.000 0.982 34 E CA 1.146 57.644 56.400 0.164 0.000 0.809 34 E CB -0.702 29.066 29.700 0.115 0.000 0.756 34 E HN 0.169 nan 8.360 nan 0.000 0.459 35 L N 0.342 121.598 121.223 0.053 0.000 2.046 35 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 35 L C 2.171 178.998 176.870 -0.072 0.000 1.077 35 L CA 2.303 57.135 54.840 -0.013 0.000 0.747 35 L CB -1.066 40.976 42.059 -0.029 0.000 0.896 35 L HN 0.160 nan 8.230 nan 0.000 0.432 36 A N -0.258 122.492 122.820 -0.116 0.000 1.902 36 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 36 A C 2.552 179.945 177.584 -0.320 0.000 1.181 36 A CA 1.798 53.583 52.037 -0.420 0.000 0.623 36 A CB -0.722 17.967 19.000 -0.518 0.000 0.818 36 A HN 0.540 nan 8.150 nan 0.000 0.443 37 R N -0.214 120.379 120.500 0.154 0.000 2.083 37 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 37 R C 2.008 178.451 176.300 0.238 0.000 1.137 37 R CA 1.848 58.181 56.100 0.389 0.000 0.951 37 R CB -0.483 29.998 30.300 0.301 0.000 0.851 37 R HN 0.524 nan 8.270 nan 0.000 0.434 38 L N 0.293 121.579 121.223 0.104 0.000 2.017 38 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 38 L C 2.558 179.451 176.870 0.038 0.000 1.073 38 L CA 1.059 55.934 54.840 0.058 0.000 0.745 38 L CB -0.397 41.669 42.059 0.011 0.000 0.894 38 L HN 0.082 nan 8.230 nan 0.000 0.432 39 V N -1.328 118.566 119.914 -0.033 0.000 2.343 39 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 39 V C 2.267 178.389 176.094 0.047 0.000 1.051 39 V CA 1.639 63.905 62.300 -0.056 0.000 1.036 39 V CB -0.573 31.154 31.823 -0.160 0.000 0.654 39 V HN 0.522 nan 8.190 nan 0.000 0.451 40 W N 0.272 121.612 121.300 0.066 0.000 2.363 40 W HA -0.117 4.544 4.660 0.000 0.000 0.296 40 W C 2.488 179.036 176.519 0.049 0.000 1.212 40 W CA 1.254 58.637 57.345 0.063 0.000 1.260 40 W CB -0.715 28.791 29.460 0.076 0.000 1.131 40 W HN 0.379 nan 8.180 nan 0.000 0.530 41 Q N -0.576 119.382 119.800 0.264 0.000 2.354 41 Q HA 0.009 4.348 4.340 -0.000 0.000 0.203 41 Q C 0.615 176.678 176.000 0.105 0.000 0.933 41 Q CA 0.472 56.370 55.803 0.158 0.000 0.901 41 Q CB 0.031 28.848 28.738 0.131 0.000 1.007 41 Q HN -0.098 nan 8.270 nan 0.000 0.495 42 S N 0.563 116.318 115.700 0.091 0.000 2.513 42 S HA 0.107 4.577 4.470 -0.000 0.000 0.276 42 S C 0.888 175.525 174.600 0.062 0.000 1.254 42 S CA -0.505 57.729 58.200 0.057 0.000 1.053 42 S CB 1.575 64.791 63.200 0.028 0.000 0.958 42 S HN 0.254 nan 8.310 nan 0.000 0.491 43 S N 1.469 117.199 115.700 0.050 0.000 2.458 43 S HA 0.100 4.570 4.470 -0.000 0.000 0.223 43 S C 0.816 175.444 174.600 0.046 0.000 1.019 43 S CA -0.189 58.041 58.200 0.050 0.000 0.937 43 S CB 0.132 63.356 63.200 0.040 0.000 0.788 43 S HN 0.538 nan 8.310 nan 0.000 0.511 44 S N 1.487 117.210 115.700 0.038 0.000 2.664 44 S HA 0.542 5.012 4.470 -0.000 0.000 0.262 44 S C -0.920 173.698 174.600 0.029 0.000 1.229 44 S CA -0.577 57.646 58.200 0.039 0.000 1.151 44 S CB 0.671 63.888 63.200 0.029 0.000 1.054 44 S HN 0.150 nan 8.310 nan 0.000 0.483 45 V N 5.254 125.193 119.914 0.042 0.000 2.407 45 V HA 0.572 4.692 4.120 -0.000 0.000 0.278 45 V C -0.168 175.943 176.094 0.029 0.000 1.037 45 V CA -0.545 61.755 62.300 -0.001 0.000 0.900 45 V CB 1.572 33.399 31.823 0.006 0.000 0.983 45 V HN 0.631 nan 8.190 nan 0.000 0.459 46 V N 5.592 125.472 119.914 -0.057 0.000 2.487 46 V HA 0.515 4.635 4.120 -0.000 0.000 0.298 46 V C -0.651 175.330 176.094 -0.188 0.000 1.028 46 V CA -0.518 61.761 62.300 -0.035 0.000 0.860 46 V CB 1.681 33.490 31.823 -0.022 0.000 0.991 46 V HN 0.662 nan 8.190 nan 0.000 0.427 47 F N 3.444 123.290 119.950 -0.174 0.000 2.422 47 F HA 0.565 5.092 4.527 -0.000 0.000 0.333 47 F C 0.641 176.238 175.800 -0.339 0.000 1.095 47 F CA -0.367 57.531 58.000 -0.169 0.000 1.038 47 F CB 1.256 40.165 39.000 -0.152 0.000 1.156 47 F HN 0.445 nan 8.300 nan 0.000 0.483 48 H N 1.299 120.435 119.070 0.110 0.000 2.646 48 H HA 0.335 4.891 4.556 -0.000 0.000 0.328 48 H C -0.508 174.850 175.328 0.049 0.000 0.998 48 H CA -0.601 55.475 56.048 0.047 0.000 1.225 48 H CB 1.683 31.460 29.762 0.025 0.000 1.457 48 H HN 0.610 nan 8.280 nan 0.000 0.505 49 T N 0.875 115.490 114.554 0.101 0.000 2.885 49 T HA 0.714 5.063 4.350 -0.000 0.000 0.285 49 T C 0.581 175.330 174.700 0.082 0.000 1.019 49 T CA -0.915 61.238 62.100 0.088 0.000 1.010 49 T CB 2.472 71.399 68.868 0.099 0.000 1.022 49 T HN 0.599 nan 8.240 nan 0.000 0.466 50 G N -0.300 108.544 108.800 0.073 0.000 3.140 50 G HA2 0.621 4.580 3.960 -0.000 0.000 0.271 50 G HA3 0.621 4.580 3.960 -0.000 0.000 0.271 50 G C 0.939 175.891 174.900 0.087 0.000 1.370 50 G CA -0.487 44.669 45.100 0.093 0.000 1.014 50 G HN 1.003 nan 8.290 nan 0.000 0.541 51 A N -0.873 122.031 122.820 0.140 0.000 2.076 51 A HA 0.089 4.409 4.320 -0.000 0.000 0.220 51 A C 2.440 180.035 177.584 0.018 0.000 1.160 51 A CA 2.401 54.498 52.037 0.100 0.000 0.653 51 A CB -0.880 18.204 19.000 0.140 0.000 0.801 51 A HN 1.241 nan 8.150 nan 0.000 0.455 52 G N 0.757 109.571 108.800 0.023 0.000 2.448 52 G HA2 -0.129 3.830 3.960 -0.000 0.000 0.219 52 G HA3 -0.129 3.830 3.960 -0.000 0.000 0.219 52 G C 1.375 176.268 174.900 -0.012 0.000 1.127 52 G CA 1.070 46.169 45.100 -0.001 0.000 0.766 52 G HN 0.951 nan 8.290 nan 0.000 0.552 53 I N -2.225 118.324 120.570 -0.035 0.000 3.444 53 I HA 0.248 4.418 4.170 -0.000 0.000 0.287 53 I C 1.557 177.653 176.117 -0.035 0.000 1.302 53 I CA 0.804 62.047 61.300 -0.095 0.000 1.368 53 I CB 0.485 38.346 38.000 -0.233 0.000 1.048 53 I HN -0.064 nan 8.210 nan 0.000 0.487 54 S N 0.233 115.946 115.700 0.021 0.000 2.559 54 S HA 0.020 4.490 4.470 -0.000 0.000 0.226 54 S C 1.827 176.417 174.600 -0.018 0.000 1.000 54 S CA 0.593 58.830 58.200 0.061 0.000 0.948 54 S CB 0.065 63.309 63.200 0.074 0.000 0.870 54 S HN 0.713 nan 8.310 nan 0.000 0.497 55 T N 0.883 115.416 114.554 -0.035 0.000 2.788 55 T HA 0.005 4.355 4.350 -0.000 0.000 0.268 55 T C 1.806 176.477 174.700 -0.048 0.000 1.044 55 T CA 1.110 63.174 62.100 -0.060 0.000 1.139 55 T CB -0.428 68.416 68.868 -0.041 0.000 0.867 55 T HN 0.296 nan 8.240 nan 0.000 0.454 56 A N 0.647 123.451 122.820 -0.026 0.000 2.239 56 A HA 0.275 4.595 4.320 -0.000 0.000 0.209 56 A C 2.316 179.866 177.584 -0.057 0.000 1.171 56 A CA 0.925 52.937 52.037 -0.040 0.000 0.768 56 A CB -0.543 18.437 19.000 -0.033 0.000 0.790 56 A HN 0.496 nan 8.150 nan 0.000 0.478 57 S N -1.982 113.681 115.700 -0.063 0.000 2.539 57 S HA 0.395 4.864 4.470 -0.000 0.000 0.221 57 S C 1.288 175.839 174.600 -0.082 0.000 0.987 57 S CA 0.668 58.817 58.200 -0.085 0.000 0.929 57 S CB 0.383 63.515 63.200 -0.114 0.000 0.832 57 S HN 1.471 nan 8.310 nan 0.000 0.492 58 G N 1.574 110.322 108.800 -0.086 0.000 2.159 58 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.227 58 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.227 58 G C -0.024 174.783 174.900 -0.156 0.000 0.986 58 G CA -0.398 44.643 45.100 -0.099 0.000 0.651 58 G HN 0.473 nan 8.290 nan 0.000 0.523 59 I N 3.236 123.705 120.570 -0.169 0.000 2.304 59 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 59 I C -1.595 174.302 176.117 -0.366 0.000 1.018 59 I CA -2.343 58.799 61.300 -0.263 0.000 1.260 59 I CB 1.506 39.468 38.000 -0.062 0.000 1.390 59 I HN -0.077 nan 8.210 nan 0.000 0.475 60 P HA 0.085 nan 4.420 nan 0.000 0.272 60 P C -1.063 175.949 177.300 -0.481 0.000 1.230 60 P CA -0.265 62.542 63.100 -0.489 0.000 0.788 60 P CB 0.758 32.106 31.700 -0.587 0.000 0.949 61 D N 0.329 120.513 120.400 -0.360 0.000 2.453 61 D HA 0.146 4.786 4.640 -0.000 0.000 0.282 61 D C 0.668 176.620 176.300 -0.579 0.000 1.222 61 D CA -0.018 53.758 54.000 -0.374 0.000 1.079 61 D CB -0.294 40.430 40.800 -0.126 0.000 1.128 61 D HN 0.249 nan 8.370 nan 0.000 0.568 62 F N -1.703 118.133 119.950 -0.190 0.000 2.453 62 F HA 0.336 4.863 4.527 -0.000 0.000 0.284 62 F C 2.259 177.989 175.800 -0.116 0.000 1.065 62 F CA -0.054 57.733 58.000 -0.354 0.000 1.411 62 F CB 0.271 38.989 39.000 -0.470 0.000 1.131 62 F HN -0.018 nan 8.300 nan 0.000 0.582 63 R N 0.043 120.659 120.500 0.193 0.000 2.476 63 R HA 0.261 4.601 4.340 -0.000 0.000 0.276 63 R C 0.952 177.313 176.300 0.102 0.000 0.941 63 R CA -0.043 56.173 56.100 0.194 0.000 1.088 63 R CB 0.391 30.828 30.300 0.228 0.000 1.216 63 R HN 0.179 nan 8.270 nan 0.000 0.533 64 G N 1.648 110.478 108.800 0.049 0.000 2.653 64 G HA2 0.072 4.032 3.960 -0.000 0.000 0.265 64 G HA3 0.072 4.032 3.960 -0.000 0.000 0.265 64 G C -1.676 173.235 174.900 0.018 0.000 1.237 64 G CA -1.010 44.095 45.100 0.008 0.000 0.946 64 G HN -0.160 nan 8.290 nan 0.000 0.522 65 P HA -0.101 nan 4.420 nan 0.000 0.216 65 P C 0.685 178.075 177.300 0.151 0.000 1.150 65 P CA 1.414 64.514 63.100 -0.001 0.000 0.843 65 P CB 0.016 31.633 31.700 -0.138 0.000 0.787 66 H N -1.912 117.149 119.070 -0.014 0.000 2.475 66 H HA 0.348 4.903 4.556 -0.000 0.000 0.276 66 H C 1.048 176.328 175.328 -0.081 0.000 1.126 66 H CA -0.922 55.103 56.048 -0.038 0.000 1.023 66 H CB 0.206 29.939 29.762 -0.049 0.000 1.669 66 H HN 0.064 nan 8.280 nan 0.000 0.573 67 G N 0.323 109.149 108.800 0.042 0.000 2.614 67 G HA2 0.072 4.032 3.960 -0.000 0.000 0.239 67 G HA3 0.072 4.032 3.960 -0.000 0.000 0.239 67 G C 1.226 176.084 174.900 -0.069 0.000 1.240 67 G CA -0.409 44.656 45.100 -0.060 0.000 0.842 67 G HN 0.146 nan 8.290 nan 0.000 0.584 68 V N 0.711 120.480 119.914 -0.240 0.000 2.252 68 V HA -0.243 3.876 4.120 -0.000 0.000 0.249 68 V C 2.363 178.528 176.094 0.119 0.000 1.056 68 V CA 2.180 64.360 62.300 -0.201 0.000 1.022 68 V CB -0.924 30.596 31.823 -0.506 0.000 0.641 68 V HN 0.863 nan 8.190 nan 0.000 0.445 69 W N -0.185 121.252 121.300 0.228 0.000 2.402 69 W HA -0.129 4.531 4.660 -0.000 0.000 0.286 69 W C 2.588 179.182 176.519 0.124 0.000 1.221 69 W CA 0.700 58.163 57.345 0.196 0.000 1.257 69 W CB -0.812 28.784 29.460 0.227 0.000 1.120 69 W HN 0.154 nan 8.180 nan 0.000 0.551 70 T N 0.935 115.672 114.554 0.306 0.000 2.708 70 T HA -0.216 4.134 4.350 -0.000 0.000 0.266 70 T C 1.866 176.657 174.700 0.151 0.000 1.037 70 T CA 1.416 63.633 62.100 0.194 0.000 1.146 70 T CB -0.326 68.630 68.868 0.148 0.000 0.865 70 T HN -0.071 nan 8.240 nan 0.000 0.435 71 M N 1.278 120.954 119.600 0.127 0.000 2.175 71 M HA 0.016 4.496 4.480 -0.000 0.000 0.264 71 M C 2.824 179.189 176.300 0.108 0.000 1.063 71 M CA 1.630 56.981 55.300 0.085 0.000 1.119 71 M CB -1.624 30.998 32.600 0.038 0.000 1.377 71 M HN 0.510 nan 8.290 nan 0.000 0.415 72 E N 0.840 121.143 120.200 0.170 0.000 2.077 72 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 72 E C 2.048 178.726 176.600 0.131 0.000 0.989 72 E CA 2.059 58.567 56.400 0.180 0.000 0.800 72 E CB -1.331 28.544 29.700 0.292 0.000 0.746 72 E HN 0.711 nan 8.360 nan 0.000 0.452 73 E N -0.376 119.906 120.200 0.137 0.000 2.204 73 E HA 0.042 4.392 4.350 -0.000 0.000 0.194 73 E C 2.184 178.824 176.600 0.067 0.000 0.989 73 E CA 1.790 58.244 56.400 0.090 0.000 0.824 73 E CB -0.899 28.858 29.700 0.096 0.000 0.756 73 E HN 0.762 nan 8.360 nan 0.000 0.477 74 R N -0.434 120.109 120.500 0.071 0.000 2.393 74 R HA 0.522 4.862 4.340 -0.000 0.000 0.244 74 R C 1.958 178.283 176.300 0.041 0.000 0.920 74 R CA 1.012 57.142 56.100 0.051 0.000 1.076 74 R CB -1.052 29.279 30.300 0.052 0.000 1.119 74 R HN 1.458 nan 8.270 nan 0.000 0.524 75 G N -0.372 108.457 108.800 0.048 0.000 2.246 75 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.273 75 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.273 75 G C -0.014 174.907 174.900 0.034 0.000 1.055 75 G CA 0.554 45.678 45.100 0.041 0.000 0.851 75 G HN 0.672 nan 8.290 nan 0.000 0.500 76 L N -1.438 119.808 121.223 0.038 0.000 2.257 76 L HA 1.042 5.382 4.340 -0.000 0.000 0.257 76 L C 0.679 177.569 176.870 0.033 0.000 1.033 76 L CA -0.568 54.284 54.840 0.020 0.000 0.835 76 L CB 1.415 43.470 42.059 -0.007 0.000 1.398 76 L HN 1.342 nan 8.230 nan 0.000 0.429 77 A N 0.498 123.327 122.820 0.015 0.000 2.337 77 A HA 0.954 5.274 4.320 -0.000 0.000 0.329 77 A C -2.586 174.997 177.584 -0.001 0.000 1.146 77 A CA -1.455 50.601 52.037 0.031 0.000 0.800 77 A CB 0.797 19.820 19.000 0.039 0.000 1.220 77 A HN 0.662 nan 8.150 nan 0.000 0.472 78 P HA 0.428 nan 4.420 nan 0.000 0.276 78 P C -1.001 176.258 177.300 -0.067 0.000 1.252 78 P CA -0.360 62.694 63.100 -0.077 0.000 0.802 78 P CB 0.805 32.419 31.700 -0.144 0.000 1.035 79 K N 0.778 121.087 120.400 -0.151 0.000 2.292 79 K HA 0.526 4.846 4.320 -0.000 0.000 0.257 79 K C -1.690 174.773 176.600 -0.228 0.000 0.940 79 K CA -0.470 55.762 56.287 -0.092 0.000 0.811 79 K CB 0.466 32.926 32.500 -0.067 0.000 1.120 79 K HN 0.203 nan 8.250 nan 0.000 0.428 80 F N 2.899 122.782 119.950 -0.111 0.000 2.411 80 F HA 0.284 4.811 4.527 -0.000 0.000 0.352 80 F C 0.538 176.261 175.800 -0.128 0.000 1.123 80 F CA -0.401 57.505 58.000 -0.158 0.000 1.044 80 F CB 1.815 40.682 39.000 -0.221 0.000 1.135 80 F HN 0.621 nan 8.300 nan 0.000 0.461 81 D N 1.478 121.881 120.400 0.005 0.000 2.340 81 D HA 0.056 4.696 4.640 -0.000 0.000 0.217 81 D C 0.612 176.904 176.300 -0.013 0.000 1.081 81 D CA 0.551 54.544 54.000 -0.011 0.000 0.842 81 D CB 0.803 41.581 40.800 -0.037 0.000 0.934 81 D HN 0.475 nan 8.370 nan 0.000 0.511 82 T N -0.590 113.962 114.554 -0.005 0.000 2.739 82 T HA 0.299 4.649 4.350 -0.000 0.000 0.303 82 T C -1.003 173.633 174.700 -0.107 0.000 1.389 82 T CA -0.541 61.534 62.100 -0.042 0.000 1.001 82 T CB 1.672 70.509 68.868 -0.051 0.000 1.436 82 T HN 0.006 nan 8.240 nan 0.000 0.500 83 T N 0.142 114.625 114.554 -0.119 0.000 2.927 83 T HA 0.550 4.900 4.350 -0.000 0.000 0.281 83 T C 0.936 175.543 174.700 -0.155 0.000 0.998 83 T CA -0.538 61.448 62.100 -0.190 0.000 1.019 83 T CB 0.625 69.454 68.868 -0.064 0.000 1.061 83 T HN 0.407 nan 8.240 nan 0.000 0.518 84 F N 0.405 120.364 119.950 0.015 0.000 2.234 84 F HA 0.095 4.622 4.527 -0.000 0.000 0.299 84 F C 2.504 178.476 175.800 0.285 0.000 1.087 84 F CA 1.048 59.119 58.000 0.119 0.000 1.340 84 F CB -0.678 38.338 39.000 0.027 0.000 1.031 84 F HN 0.609 nan 8.300 nan 0.000 0.500 85 E N -0.245 120.189 120.200 0.391 0.000 2.106 85 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 85 E C 2.186 178.922 176.600 0.227 0.000 0.984 85 E CA 1.484 58.110 56.400 0.377 0.000 0.806 85 E CB -0.239 29.614 29.700 0.256 0.000 0.750 85 E HN 0.315 nan 8.360 nan 0.000 0.458 86 S N -0.319 115.465 115.700 0.141 0.000 2.575 86 S HA 0.348 4.818 4.470 -0.000 0.000 0.215 86 S C 0.938 175.577 174.600 0.065 0.000 0.966 86 S CA -0.146 58.114 58.200 0.099 0.000 0.911 86 S CB 0.280 63.515 63.200 0.058 0.000 0.780 86 S HN 0.190 nan 8.310 nan 0.000 0.514 87 A N 2.641 125.489 122.820 0.046 0.000 2.511 87 A HA 0.496 4.815 4.320 -0.000 0.000 0.242 87 A C 0.542 178.037 177.584 -0.148 0.000 1.069 87 A CA -0.588 51.426 52.037 -0.039 0.000 0.763 87 A CB 0.033 19.025 19.000 -0.013 0.000 1.001 87 A HN 0.774 nan 8.150 nan 0.000 0.498 88 R N 1.963 122.302 120.500 -0.269 0.000 2.664 88 R HA 0.688 5.028 4.340 -0.000 0.000 0.286 88 R C -3.171 172.705 176.300 -0.707 0.000 0.967 88 R CA -1.971 53.760 56.100 -0.615 0.000 0.933 88 R CB 0.722 30.768 30.300 -0.424 0.000 1.146 88 R HN 0.330 nan 8.270 nan 0.000 0.468 89 P HA -0.001 nan 4.420 nan 0.000 0.268 89 P C -0.275 176.766 177.300 -0.432 0.000 1.205 89 P CA -0.029 62.560 63.100 -0.853 0.000 0.771 89 P CB 0.824 31.992 31.700 -0.887 0.000 0.858 90 T N -0.420 114.063 114.554 -0.118 0.000 2.732 90 T HA 0.070 4.420 4.350 -0.000 0.000 0.287 90 T C 1.277 175.969 174.700 -0.013 0.000 0.993 90 T CA -0.180 61.916 62.100 -0.007 0.000 0.966 90 T CB 0.195 69.119 68.868 0.093 0.000 1.047 90 T HN 0.361 nan 8.240 nan 0.000 0.527 91 Q N -0.257 119.526 119.800 -0.028 0.000 2.135 91 Q HA -0.090 4.250 4.340 -0.000 0.000 0.204 91 Q C 2.553 178.528 176.000 -0.042 0.000 0.981 91 Q CA 1.910 57.693 55.803 -0.034 0.000 0.856 91 Q CB -0.574 28.140 28.738 -0.039 0.000 0.902 91 Q HN 0.792 nan 8.270 nan 0.000 0.425 92 T N -0.291 114.230 114.554 -0.056 0.000 2.708 92 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 92 T C 1.306 175.923 174.700 -0.139 0.000 1.037 92 T CA 1.609 63.638 62.100 -0.119 0.000 1.146 92 T CB -0.317 68.461 68.868 -0.151 0.000 0.865 92 T HN 0.406 nan 8.240 nan 0.000 0.435 93 H N 0.426 119.425 119.070 -0.118 0.000 2.352 93 H HA 0.001 4.557 4.556 -0.000 0.000 0.299 93 H C 2.256 177.550 175.328 -0.056 0.000 1.097 93 H CA 1.411 57.397 56.048 -0.103 0.000 1.311 93 H CB -0.111 29.531 29.762 -0.201 0.000 1.377 93 H HN 0.151 nan 8.280 nan 0.000 0.504 94 M N -0.170 119.464 119.600 0.057 0.000 2.254 94 M HA 0.047 4.527 4.480 -0.000 0.000 0.265 94 M C 2.536 178.844 176.300 0.013 0.000 1.066 94 M CA 1.049 56.373 55.300 0.041 0.000 1.123 94 M CB -0.985 31.630 32.600 0.025 0.000 1.388 94 M HN 0.359 nan 8.290 nan 0.000 0.425 95 A N 0.318 123.116 122.820 -0.037 0.000 1.930 95 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 95 A C 2.314 179.832 177.584 -0.110 0.000 1.175 95 A CA 1.157 53.148 52.037 -0.076 0.000 0.627 95 A CB -0.865 18.069 19.000 -0.110 0.000 0.815 95 A HN 0.460 nan 8.150 nan 0.000 0.443 96 L N -0.576 120.561 121.223 -0.144 0.000 2.083 96 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 96 L C 2.494 179.416 176.870 0.086 0.000 1.083 96 L CA 0.896 55.629 54.840 -0.179 0.000 0.752 96 L CB -0.572 41.313 42.059 -0.289 0.000 0.899 96 L HN 0.238 nan 8.230 nan 0.000 0.433 97 V N -0.446 119.559 119.914 0.150 0.000 2.295 97 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 97 V C 2.489 178.595 176.094 0.019 0.000 1.049 97 V CA 1.965 64.352 62.300 0.145 0.000 1.024 97 V CB -0.459 31.447 31.823 0.137 0.000 0.648 97 V HN 0.431 nan 8.190 nan 0.000 0.447 98 Q N -0.108 119.697 119.800 0.008 0.000 2.084 98 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 98 Q C 2.019 178.008 176.000 -0.018 0.000 0.978 98 Q CA 1.776 57.572 55.803 -0.010 0.000 0.844 98 Q CB -0.475 28.257 28.738 -0.010 0.000 0.898 98 Q HN 0.622 nan 8.270 nan 0.000 0.426 99 L N 0.362 121.567 121.223 -0.028 0.000 2.046 99 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 99 L C 2.573 179.447 176.870 0.007 0.000 1.077 99 L CA 1.552 56.383 54.840 -0.015 0.000 0.747 99 L CB -0.561 41.463 42.059 -0.058 0.000 0.896 99 L HN 0.346 nan 8.230 nan 0.000 0.432 100 E N 0.835 121.029 120.200 -0.009 0.000 2.072 100 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 100 E C 2.275 178.820 176.600 -0.090 0.000 0.985 100 E CA 1.237 57.596 56.400 -0.068 0.000 0.801 100 E CB 0.028 29.566 29.700 -0.270 0.000 0.750 100 E HN 0.374 nan 8.360 nan 0.000 0.452 101 R N 0.105 120.551 120.500 -0.090 0.000 2.105 101 R HA -0.131 4.209 4.340 -0.000 0.000 0.239 101 R C 2.293 178.575 176.300 -0.031 0.000 1.135 101 R CA 1.659 57.718 56.100 -0.068 0.000 0.967 101 R CB -0.273 29.996 30.300 -0.051 0.000 0.861 101 R HN 0.208 nan 8.270 nan 0.000 0.442 102 V N -3.123 116.786 119.914 -0.009 0.000 3.633 102 V HA 0.392 4.512 4.120 -0.000 0.000 0.283 102 V C 0.956 177.066 176.094 0.027 0.000 1.305 102 V CA 0.475 62.783 62.300 0.014 0.000 1.153 102 V CB 0.064 31.905 31.823 0.029 0.000 0.950 102 V HN 0.433 nan 8.190 nan 0.000 0.432 103 G N 0.898 109.709 108.800 0.018 0.000 2.143 103 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.248 103 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.248 103 G C 0.438 175.373 174.900 0.058 0.000 0.991 103 G CA 0.666 45.785 45.100 0.032 0.000 0.689 103 G HN 0.559 nan 8.290 nan 0.000 0.522 104 L N -0.881 120.382 121.223 0.068 0.000 2.567 104 L HA 0.455 4.795 4.340 -0.000 0.000 0.225 104 L C 1.194 178.145 176.870 0.135 0.000 1.119 104 L CA 0.259 55.155 54.840 0.093 0.000 0.871 104 L CB 0.359 42.467 42.059 0.083 0.000 1.036 104 L HN 0.369 nan 8.230 nan 0.000 0.459 105 L N -0.520 120.786 121.223 0.138 0.000 2.349 105 L HA 0.317 4.657 4.340 -0.000 0.000 0.278 105 L C 0.816 177.784 176.870 0.163 0.000 0.996 105 L CA -0.476 54.489 54.840 0.209 0.000 0.825 105 L CB 1.638 43.818 42.059 0.203 0.000 1.243 105 L HN -0.127 nan 8.230 nan 0.000 0.412 106 R N 4.289 124.895 120.500 0.176 0.000 2.066 106 R HA 0.253 4.593 4.340 -0.000 0.000 0.224 106 R C -0.691 175.774 176.300 0.274 0.000 1.122 106 R CA 1.333 57.537 56.100 0.173 0.000 0.974 106 R CB 0.082 30.465 30.300 0.138 0.000 0.871 106 R HN 0.530 nan 8.270 nan 0.000 0.435 107 F N -1.096 118.907 119.950 0.088 0.000 2.668 107 F HA 0.481 5.008 4.527 -0.000 0.000 0.309 107 F C -1.931 173.889 175.800 0.032 0.000 1.117 107 F CA -1.409 56.635 58.000 0.073 0.000 0.951 107 F CB 1.599 40.604 39.000 0.009 0.000 1.323 107 F HN -0.130 nan 8.300 nan 0.000 0.451 108 L N 4.936 125.881 121.223 -0.464 0.000 2.376 108 L HA 0.749 5.089 4.340 -0.000 0.000 0.275 108 L C -1.747 174.848 176.870 -0.458 0.000 0.987 108 L CA -0.655 53.901 54.840 -0.473 0.000 0.828 108 L CB 1.598 43.121 42.059 -0.893 0.000 1.249 108 L HN 0.340 nan 8.230 nan 0.000 0.409 109 V N 3.944 123.716 119.914 -0.238 0.000 2.370 109 V HA 0.678 4.798 4.120 -0.000 0.000 0.283 109 V C 0.101 176.129 176.094 -0.111 0.000 1.023 109 V CA -0.314 61.932 62.300 -0.089 0.000 0.857 109 V CB 1.184 32.998 31.823 -0.015 0.000 0.985 109 V HN 0.847 nan 8.190 nan 0.000 0.443 110 S N 2.904 118.543 115.700 -0.101 0.000 2.526 110 S HA 0.443 4.913 4.470 -0.000 0.000 0.293 110 S C 0.291 174.831 174.600 -0.101 0.000 1.092 110 S CA -0.547 57.620 58.200 -0.055 0.000 0.980 110 S CB 2.139 65.348 63.200 0.015 0.000 1.048 110 S HN 0.785 nan 8.310 nan 0.000 0.483 111 Q N 1.594 121.322 119.800 -0.121 0.000 2.356 111 Q HA 0.211 4.550 4.340 -0.000 0.000 0.205 111 Q C -0.369 175.591 176.000 -0.066 0.000 0.901 111 Q CA -0.005 55.590 55.803 -0.346 0.000 0.938 111 Q CB 0.197 28.778 28.738 -0.262 0.000 1.081 111 Q HN 0.522 nan 8.270 nan 0.000 0.517 112 N N 0.663 119.395 118.700 0.054 0.000 2.513 112 N HA -0.018 4.722 4.740 -0.000 0.000 0.268 112 N C 0.615 176.195 175.510 0.116 0.000 1.180 112 N CA 0.070 53.196 53.050 0.127 0.000 0.948 112 N CB 1.566 40.118 38.487 0.108 0.000 1.083 112 N HN -0.004 nan 8.380 nan 0.000 0.455 113 V N -1.394 118.598 119.914 0.129 0.000 3.621 113 V HA 0.074 4.194 4.120 -0.000 0.000 0.285 113 V C 0.957 177.071 176.094 0.033 0.000 1.346 113 V CA 0.264 62.607 62.300 0.071 0.000 1.104 113 V CB -0.327 31.519 31.823 0.037 0.000 0.913 113 V HN 0.509 nan 8.190 nan 0.000 0.432 114 D N 1.847 122.301 120.400 0.091 0.000 2.309 114 D HA 0.066 4.706 4.640 -0.000 0.000 0.212 114 D C 1.818 178.274 176.300 0.259 0.000 0.968 114 D CA 1.128 55.229 54.000 0.168 0.000 0.882 114 D CB -0.606 40.350 40.800 0.259 0.000 0.918 114 D HN 0.892 nan 8.370 nan 0.000 0.503 115 G N -0.095 108.811 108.800 0.178 0.000 2.168 115 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.257 115 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.257 115 G C 0.883 175.752 174.900 -0.051 0.000 0.997 115 G CA 0.593 45.776 45.100 0.139 0.000 0.708 115 G HN 0.445 nan 8.290 nan 0.000 0.520 116 L N -0.743 120.413 121.223 -0.113 0.000 2.156 116 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 116 L C 2.687 179.406 176.870 -0.251 0.000 1.095 116 L CA 1.071 55.712 54.840 -0.331 0.000 0.770 116 L CB -0.368 41.294 42.059 -0.662 0.000 0.914 116 L HN 0.291 nan 8.230 nan 0.000 0.439 117 H N -0.725 118.344 119.070 -0.002 0.000 2.321 117 H HA -0.115 4.441 4.556 -0.000 0.000 0.300 117 H C 2.407 177.763 175.328 0.046 0.000 1.087 117 H CA 1.623 57.681 56.048 0.017 0.000 1.319 117 H CB -0.204 29.485 29.762 -0.122 0.000 1.379 117 H HN 0.106 nan 8.280 nan 0.000 0.501 118 V N 1.081 121.081 119.914 0.144 0.000 2.261 118 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 118 V C 2.501 178.639 176.094 0.074 0.000 1.047 118 V CA 1.850 64.212 62.300 0.104 0.000 1.015 118 V CB -0.377 31.481 31.823 0.059 0.000 0.642 118 V HN 0.308 nan 8.190 nan 0.000 0.446 119 R N 0.773 121.273 120.500 -0.001 0.000 2.193 119 R HA -0.113 4.227 4.340 -0.000 0.000 0.229 119 R C 2.418 178.880 176.300 0.270 0.000 1.110 119 R CA 1.392 57.522 56.100 0.049 0.000 0.988 119 R CB -0.430 29.821 30.300 -0.082 0.000 0.871 119 R HN 0.706 nan 8.270 nan 0.000 0.458 120 S N -0.889 114.902 115.700 0.151 0.000 2.481 120 S HA 0.033 4.502 4.470 -0.000 0.000 0.231 120 S C 1.457 176.237 174.600 0.299 0.000 0.996 120 S CA 0.654 58.976 58.200 0.203 0.000 0.942 120 S CB 0.371 63.609 63.200 0.063 0.000 0.768 120 S HN 0.486 nan 8.310 nan 0.000 0.520 121 G N 0.226 109.158 108.800 0.221 0.000 2.144 121 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 121 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 121 G C -0.186 174.779 174.900 0.110 0.000 0.988 121 G CA -0.141 45.042 45.100 0.139 0.000 0.659 121 G HN 0.571 nan 8.290 nan 0.000 0.522 122 F N 3.411 123.381 119.950 0.033 0.000 2.529 122 F HA 0.501 5.028 4.527 -0.000 0.000 0.365 122 F C -1.293 174.484 175.800 -0.038 0.000 1.102 122 F CA -1.776 56.216 58.000 -0.013 0.000 1.271 122 F CB 0.810 39.797 39.000 -0.022 0.000 1.120 122 F HN 0.008 nan 8.300 nan 0.000 0.579 123 P HA 0.077 nan 4.420 nan 0.000 0.271 123 P C -0.133 177.147 177.300 -0.032 0.000 1.226 123 P CA 0.083 63.048 63.100 -0.226 0.000 0.765 123 P CB 0.731 32.239 31.700 -0.320 0.000 0.835 124 R N 2.478 122.996 120.500 0.029 0.000 2.120 124 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 124 R C 1.412 177.735 176.300 0.038 0.000 1.123 124 R CA 1.755 57.888 56.100 0.056 0.000 0.975 124 R CB -0.417 29.907 30.300 0.040 0.000 0.866 124 R HN 0.588 nan 8.270 nan 0.000 0.446 125 D N 0.402 120.815 120.400 0.022 0.000 2.371 125 D HA -0.128 4.512 4.640 -0.000 0.000 0.221 125 D C 0.786 177.149 176.300 0.104 0.000 0.986 125 D CA 0.919 54.956 54.000 0.062 0.000 0.899 125 D CB 0.001 40.825 40.800 0.041 0.000 0.902 125 D HN 0.128 nan 8.370 nan 0.000 0.530 126 K N -0.545 119.850 120.400 -0.009 0.000 2.478 126 K HA 0.243 4.563 4.320 -0.000 0.000 0.205 126 K C -0.563 175.636 176.600 -0.670 0.000 1.033 126 K CA -0.471 55.725 56.287 -0.151 0.000 1.091 126 K CB 0.864 33.323 32.500 -0.067 0.000 0.844 126 K HN 0.037 nan 8.250 nan 0.000 0.507 127 L N 0.358 121.282 121.223 -0.498 0.000 2.410 127 L HA 0.568 4.907 4.340 -0.000 0.000 0.270 127 L C -1.615 175.103 176.870 -0.254 0.000 0.983 127 L CA -0.602 53.932 54.840 -0.509 0.000 0.822 127 L CB 1.798 43.761 42.059 -0.161 0.000 1.285 127 L HN -0.005 nan 8.230 nan 0.000 0.409 128 A N 4.151 126.872 122.820 -0.166 0.000 2.273 128 A HA 0.655 4.975 4.320 -0.000 0.000 0.315 128 A C -0.555 177.035 177.584 0.009 0.000 1.256 128 A CA -0.479 51.623 52.037 0.110 0.000 0.851 128 A CB 0.385 19.588 19.000 0.339 0.000 1.172 128 A HN 0.727 nan 8.150 nan 0.000 0.508 129 E N 3.906 124.122 120.200 0.027 0.000 2.261 129 E HA 0.202 4.552 4.350 -0.000 0.000 0.239 129 E C 0.332 176.949 176.600 0.030 0.000 0.991 129 E CA -0.255 56.157 56.400 0.019 0.000 0.847 129 E CB 0.608 30.335 29.700 0.044 0.000 1.223 129 E HN 0.737 nan 8.360 nan 0.000 0.446 130 L N 0.336 121.550 121.223 -0.014 0.000 2.127 130 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 130 L C 1.587 178.556 176.870 0.165 0.000 1.089 130 L CA 1.422 56.276 54.840 0.024 0.000 0.757 130 L CB -0.446 41.577 42.059 -0.060 0.000 0.899 130 L HN 0.550 nan 8.230 nan 0.000 0.434 131 H N -1.185 117.896 119.070 0.018 0.000 2.652 131 H HA 0.344 4.899 4.556 -0.000 0.000 0.274 131 H C 1.006 176.325 175.328 -0.015 0.000 1.021 131 H CA -0.063 55.975 56.048 -0.015 0.000 1.187 131 H CB 0.701 30.439 29.762 -0.039 0.000 1.505 131 H HN 0.376 nan 8.280 nan 0.000 0.530 132 G N 1.265 110.134 108.800 0.115 0.000 2.498 132 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.651 132 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.651 132 G C -1.535 173.406 174.900 0.068 0.000 1.284 132 G CA -0.679 44.464 45.100 0.071 0.000 0.950 132 G HN 0.311 nan 8.290 nan 0.000 0.511 133 N N -0.157 118.579 118.700 0.060 0.000 2.519 133 N HA 0.356 5.096 4.740 -0.000 0.000 0.291 133 N C 1.391 176.934 175.510 0.055 0.000 1.107 133 N CA -0.192 52.910 53.050 0.085 0.000 0.904 133 N CB 1.430 39.989 38.487 0.120 0.000 1.500 133 N HN 0.956 nan 8.380 nan 0.000 0.510 134 M N 1.311 120.898 119.600 -0.022 0.000 2.446 134 M HA 0.089 4.569 4.480 -0.000 0.000 0.263 134 M C -0.056 176.105 176.300 -0.232 0.000 1.066 134 M CA 1.411 56.591 55.300 -0.199 0.000 1.087 134 M CB -0.365 31.965 32.600 -0.449 0.000 1.406 134 M HN 0.246 nan 8.290 nan 0.000 0.459 135 F N 0.867 120.797 119.950 -0.033 0.000 2.765 135 F HA 0.289 4.816 4.527 -0.000 0.000 0.302 135 F C 0.359 176.176 175.800 0.028 0.000 1.111 135 F CA -0.318 57.685 58.000 0.004 0.000 1.359 135 F CB 0.357 39.371 39.000 0.023 0.000 1.097 135 F HN -0.136 nan 8.300 nan 0.000 0.577 136 V N 1.780 121.799 119.914 0.175 0.000 2.398 136 V HA 0.270 4.389 4.120 -0.000 0.000 0.286 136 V C -0.212 175.943 176.094 0.103 0.000 1.026 136 V CA -0.927 61.459 62.300 0.143 0.000 0.868 136 V CB 1.374 33.273 31.823 0.125 0.000 0.982 136 V HN 0.179 nan 8.190 nan 0.000 0.443 137 E N 3.482 123.760 120.200 0.131 0.000 2.256 137 E HA 0.731 5.080 4.350 -0.000 0.000 0.267 137 E C -0.994 175.713 176.600 0.178 0.000 0.892 137 E CA -0.887 55.581 56.400 0.113 0.000 0.775 137 E CB 2.963 32.704 29.700 0.067 0.000 1.207 137 E HN 0.639 nan 8.360 nan 0.000 0.420 138 E N 1.681 121.962 120.200 0.135 0.000 2.238 138 E HA 0.265 4.615 4.350 -0.000 0.000 0.267 138 E C -1.295 175.386 176.600 0.135 0.000 0.887 138 E CA -1.020 55.465 56.400 0.143 0.000 0.769 138 E CB 2.002 31.753 29.700 0.085 0.000 1.187 138 E HN 0.685 nan 8.360 nan 0.000 0.416 139 C N 4.048 123.447 119.300 0.165 0.000 2.566 139 C HA 0.418 4.878 4.460 -0.000 0.000 0.393 139 C C 1.642 176.677 174.990 0.076 0.000 1.309 139 C CA 0.224 59.318 59.018 0.128 0.000 1.801 139 C CB -0.886 26.953 27.740 0.165 0.000 2.493 139 C HN 0.843 nan 8.230 nan 0.000 0.575 140 A N 4.420 127.272 122.820 0.054 0.000 2.070 140 A HA 0.064 4.383 4.320 -0.000 0.000 0.220 140 A C 2.132 179.737 177.584 0.035 0.000 1.159 140 A CA 2.215 54.276 52.037 0.039 0.000 0.656 140 A CB -0.432 18.585 19.000 0.029 0.000 0.800 140 A HN 1.103 nan 8.150 nan 0.000 0.453 141 K N -0.858 119.566 120.400 0.039 0.000 2.121 141 K HA 0.006 4.325 4.320 -0.000 0.000 0.203 141 K C 1.992 178.613 176.600 0.035 0.000 1.041 141 K CA 1.400 57.707 56.287 0.034 0.000 0.969 141 K CB -1.506 31.013 32.500 0.033 0.000 0.799 141 K HN 1.112 nan 8.250 nan 0.000 0.456 142 C N -1.196 118.130 119.300 0.044 0.000 3.038 142 C HA 0.453 4.913 4.460 -0.000 0.000 0.279 142 C C 0.596 175.605 174.990 0.031 0.000 1.276 142 C CA 0.126 59.165 59.018 0.036 0.000 1.697 142 C CB -0.138 27.625 27.740 0.038 0.000 2.032 142 C HN 0.562 nan 8.230 nan 0.000 0.636 143 K N 0.406 120.831 120.400 0.040 0.000 3.407 143 K HA -0.141 4.179 4.320 -0.000 0.000 0.312 143 K C -0.042 176.571 176.600 0.022 0.000 1.302 143 K CA 1.410 57.719 56.287 0.035 0.000 0.931 143 K CB -2.951 29.564 32.500 0.025 0.000 1.257 143 K HN 0.704 nan 8.250 nan 0.000 0.454 144 T N 2.625 117.190 114.554 0.017 0.000 2.888 144 T HA 0.161 4.511 4.350 -0.000 0.000 0.301 144 T C 0.707 175.361 174.700 -0.078 0.000 1.001 144 T CA -0.017 62.040 62.100 -0.071 0.000 1.147 144 T CB 0.975 69.767 68.868 -0.127 0.000 0.931 144 T HN 0.074 nan 8.240 nan 0.000 0.541 145 Q N 1.716 121.428 119.800 -0.146 0.000 2.222 145 Q HA 0.408 4.748 4.340 -0.000 0.000 0.252 145 Q C -1.250 174.606 176.000 -0.239 0.000 0.926 145 Q CA -0.591 55.173 55.803 -0.065 0.000 0.899 145 Q CB 1.383 30.116 28.738 -0.008 0.000 1.250 145 Q HN 0.645 nan 8.270 nan 0.000 0.441 146 Y N 0.116 120.439 120.300 0.038 0.000 2.338 146 Y HA 0.292 4.842 4.550 -0.000 0.000 0.333 146 Y C -0.441 175.493 175.900 0.057 0.000 0.968 146 Y CA -0.897 57.227 58.100 0.041 0.000 1.123 146 Y CB 1.532 40.013 38.460 0.035 0.000 1.165 146 Y HN 0.287 nan 8.280 nan 0.000 0.452 147 V N 5.727 125.741 119.914 0.166 0.000 2.353 147 V HA 0.392 4.512 4.120 -0.000 0.000 0.264 147 V C 0.136 176.327 176.094 0.162 0.000 1.049 147 V CA -0.845 61.541 62.300 0.144 0.000 0.896 147 V CB 0.032 31.904 31.823 0.081 0.000 1.025 147 V HN 0.620 nan 8.190 nan 0.000 0.475 148 R N 3.104 123.727 120.500 0.206 0.000 2.532 148 R HA 0.291 4.631 4.340 -0.000 0.000 0.272 148 R C 0.814 177.264 176.300 0.250 0.000 1.032 148 R CA -0.695 55.524 56.100 0.199 0.000 1.089 148 R CB 0.896 31.299 30.300 0.170 0.000 1.098 148 R HN 0.795 nan 8.270 nan 0.000 0.526 149 D N -1.319 119.198 120.400 0.195 0.000 2.349 149 D HA -0.059 4.581 4.640 -0.000 0.000 0.215 149 D C 0.122 176.619 176.300 0.329 0.000 1.016 149 D CA 0.235 54.350 54.000 0.192 0.000 0.870 149 D CB 0.141 41.003 40.800 0.103 0.000 0.917 149 D HN 0.493 nan 8.370 nan 0.000 0.524 150 T N -2.124 112.620 114.554 0.316 0.000 2.916 150 T HA 0.520 4.870 4.350 -0.000 0.000 0.292 150 T C 0.146 174.831 174.700 -0.026 0.000 1.055 150 T CA -0.774 61.446 62.100 0.201 0.000 1.009 150 T CB 2.110 71.028 68.868 0.083 0.000 1.118 150 T HN 0.132 nan 8.240 nan 0.000 0.497 151 V N 0.852 120.534 119.914 -0.385 0.000 2.655 151 V HA 0.445 4.565 4.120 -0.000 0.000 0.300 151 V C 0.227 176.155 176.094 -0.277 0.000 1.044 151 V CA -0.599 61.317 62.300 -0.641 0.000 1.095 151 V CB 0.315 31.719 31.823 -0.699 0.000 0.952 151 V HN 0.787 nan 8.190 nan 0.000 0.485 152 V N 6.288 126.066 119.914 -0.227 0.000 2.446 152 V HA 0.262 4.382 4.120 -0.000 0.000 0.276 152 V C 1.803 177.824 176.094 -0.122 0.000 1.030 152 V CA 0.957 63.188 62.300 -0.116 0.000 1.033 152 V CB 0.488 32.271 31.823 -0.065 0.000 0.993 152 V HN 1.215 nan 8.190 nan 0.000 0.477 153 G N 4.290 113.037 108.800 -0.088 0.000 2.615 153 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.213 153 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.213 153 G C 0.698 175.562 174.900 -0.059 0.000 1.135 153 G CA 0.919 45.975 45.100 -0.073 0.000 0.772 153 G HN 0.749 nan 8.290 nan 0.000 0.542 154 T N -2.485 112.035 114.554 -0.057 0.000 2.930 154 T HA 0.713 5.063 4.350 -0.000 0.000 0.290 154 T C -0.411 174.261 174.700 -0.047 0.000 1.052 154 T CA -0.959 61.116 62.100 -0.041 0.000 1.017 154 T CB 2.270 71.122 68.868 -0.027 0.000 1.137 154 T HN 0.334 nan 8.240 nan 0.000 0.511 155 M N -0.410 119.170 119.600 -0.034 0.000 2.575 155 M HA 0.768 5.247 4.480 -0.000 0.000 0.284 155 M C 0.398 176.684 176.300 -0.022 0.000 1.253 155 M CA -0.074 55.205 55.300 -0.035 0.000 0.861 155 M CB 1.580 34.157 32.600 -0.038 0.000 1.733 155 M HN 1.396 nan 8.290 nan 0.000 0.462 156 G N 1.427 110.211 108.800 -0.028 0.000 2.142 156 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.225 156 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.225 156 G C 0.107 175.001 174.900 -0.009 0.000 1.015 156 G CA -0.056 45.033 45.100 -0.019 0.000 0.716 156 G HN 1.702 nan 8.290 nan 0.000 0.508 157 L N -2.314 118.904 121.223 -0.009 0.000 3.634 157 L HA -0.189 4.151 4.340 -0.000 0.000 0.423 157 L C 0.877 177.749 176.870 0.003 0.000 1.253 157 L CA 1.467 56.307 54.840 0.001 0.000 0.885 157 L CB -1.627 40.435 42.059 0.006 0.000 1.789 157 L HN 0.508 nan 8.230 nan 0.000 0.904 158 K N 0.616 121.015 120.400 -0.001 0.000 2.087 158 K HA 0.751 5.071 4.320 -0.000 0.000 0.255 158 K C 0.711 177.310 176.600 -0.002 0.000 0.988 158 K CA 0.003 56.290 56.287 -0.001 0.000 0.915 158 K CB 1.203 33.701 32.500 -0.003 0.000 1.043 158 K HN 0.265 nan 8.250 nan 0.000 0.457 159 A N 0.963 123.782 122.820 -0.002 0.000 2.488 159 A HA 0.041 4.361 4.320 -0.000 0.000 0.249 159 A C 1.062 178.640 177.584 -0.011 0.000 1.083 159 A CA 0.096 52.130 52.037 -0.005 0.000 0.768 159 A CB -0.091 18.906 19.000 -0.004 0.000 1.017 159 A HN 0.879 nan 8.150 nan 0.000 0.496 160 T N -0.405 114.139 114.554 -0.017 0.000 3.065 160 T HA 0.404 4.753 4.350 -0.000 0.000 0.252 160 T C 1.386 176.069 174.700 -0.027 0.000 1.099 160 T CA 1.119 63.205 62.100 -0.024 0.000 1.063 160 T CB 0.073 68.924 68.868 -0.029 0.000 0.948 160 T HN 2.323 nan 8.240 nan 0.000 0.506 161 G N 1.207 109.991 108.800 -0.027 0.000 2.254 161 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.225 161 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.225 161 G C 0.231 175.109 174.900 -0.037 0.000 1.003 161 G CA -0.132 44.952 45.100 -0.027 0.000 0.622 161 G HN 0.711 nan 8.290 nan 0.000 0.507 162 R N 0.070 120.538 120.500 -0.053 0.000 2.531 162 R HA 0.728 5.068 4.340 -0.000 0.000 0.273 162 R C 0.133 176.381 176.300 -0.086 0.000 1.070 162 R CA -0.185 55.867 56.100 -0.080 0.000 1.112 162 R CB 0.375 30.608 30.300 -0.113 0.000 1.049 162 R HN 0.281 nan 8.270 nan 0.000 0.508 163 L N 1.170 122.333 121.223 -0.100 0.000 2.341 163 L HA 0.423 4.763 4.340 -0.000 0.000 0.267 163 L C -0.246 176.551 176.870 -0.121 0.000 1.009 163 L CA -1.110 53.682 54.840 -0.080 0.000 0.819 163 L CB 1.854 43.887 42.059 -0.043 0.000 1.323 163 L HN 0.662 nan 8.230 nan 0.000 0.425 164 C N 1.113 120.380 119.300 -0.055 0.000 2.642 164 C HA 0.180 4.640 4.460 -0.000 0.000 0.420 164 C C 1.693 176.705 174.990 0.037 0.000 1.349 164 C CA 0.463 59.490 59.018 0.015 0.000 1.821 164 C CB -0.113 27.699 27.740 0.121 0.000 2.637 164 C HN 0.963 nan 8.230 nan 0.000 0.605 165 T N 2.116 116.736 114.554 0.111 0.000 3.040 165 T HA 0.179 4.529 4.350 -0.000 0.000 0.266 165 T C 0.122 174.902 174.700 0.133 0.000 1.005 165 T CA -0.179 61.980 62.100 0.098 0.000 0.906 165 T CB -0.256 68.654 68.868 0.070 0.000 1.082 165 T HN 0.437 nan 8.240 nan 0.000 0.531 166 V N 2.422 122.439 119.914 0.172 0.000 2.637 166 V HA 0.648 4.768 4.120 -0.000 0.000 0.296 166 V C 0.442 176.575 176.094 0.065 0.000 1.046 166 V CA -0.194 62.171 62.300 0.107 0.000 1.066 166 V CB 0.538 32.413 31.823 0.086 0.000 0.968 166 V HN 0.740 nan 8.190 nan 0.000 0.483 167 A N 4.283 127.130 122.820 0.044 0.000 2.393 167 A HA 0.832 5.152 4.320 -0.000 0.000 0.306 167 A C -0.022 177.575 177.584 0.021 0.000 1.050 167 A CA -0.400 51.655 52.037 0.030 0.000 0.724 167 A CB 1.288 20.304 19.000 0.027 0.000 1.248 167 A HN 0.972 nan 8.150 nan 0.000 0.424 168 K N 0.325 120.735 120.400 0.017 0.000 2.180 168 K HA 0.620 4.940 4.320 -0.000 0.000 0.251 168 K C 1.379 177.985 176.600 0.010 0.000 1.014 168 K CA 0.408 56.702 56.287 0.011 0.000 0.913 168 K CB -0.097 32.409 32.500 0.010 0.000 1.008 168 K HN 2.029 nan 8.250 nan 0.000 0.490 169 A N 0.943 123.767 122.820 0.007 0.000 1.892 169 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 169 A C 2.553 180.141 177.584 0.006 0.000 1.188 169 A CA 2.924 54.965 52.037 0.006 0.000 0.631 169 A CB -0.847 18.155 19.000 0.004 0.000 0.822 169 A HN 1.294 nan 8.150 nan 0.000 0.447 170 R N -0.103 120.401 120.500 0.006 0.000 2.240 170 R HA 0.318 4.658 4.340 -0.000 0.000 0.203 170 R C 1.453 177.757 176.300 0.007 0.000 1.011 170 R CA 0.998 57.101 56.100 0.006 0.000 1.007 170 R CB -1.825 28.479 30.300 0.006 0.000 0.911 170 R HN 0.915 nan 8.270 nan 0.000 0.468 171 G N -0.263 108.542 108.800 0.009 0.000 2.474 171 G HA2 0.295 4.255 3.960 -0.000 0.000 0.233 171 G HA3 0.295 4.255 3.960 -0.000 0.000 0.233 171 G C 0.481 175.387 174.900 0.011 0.000 1.278 171 G CA -0.287 44.819 45.100 0.011 0.000 0.861 171 G HN 0.250 nan 8.290 nan 0.000 0.567 172 L N 1.227 122.456 121.223 0.010 0.000 2.642 172 L HA 0.422 4.762 4.340 -0.000 0.000 0.233 172 L C 1.966 178.843 176.870 0.011 0.000 1.077 172 L CA 1.251 56.096 54.840 0.010 0.000 0.879 172 L CB -0.480 41.584 42.059 0.008 0.000 1.151 172 L HN 0.777 nan 8.230 nan 0.000 0.495 173 R N -0.497 120.011 120.500 0.013 0.000 2.808 173 R HA 0.906 5.246 4.340 -0.000 0.000 0.272 173 R C -0.447 175.864 176.300 0.019 0.000 0.995 173 R CA -0.199 55.910 56.100 0.014 0.000 0.917 173 R CB 0.375 30.682 30.300 0.012 0.000 1.217 173 R HN 0.074 nan 8.270 nan 0.000 0.471 174 A N 0.076 122.909 122.820 0.021 0.000 2.351 174 A HA 0.445 4.765 4.320 -0.000 0.000 0.257 174 A C 1.786 179.388 177.584 0.030 0.000 1.087 174 A CA 0.197 52.252 52.037 0.030 0.000 0.798 174 A CB 0.166 19.185 19.000 0.030 0.000 1.033 174 A HN 1.805 nan 8.150 nan 0.000 0.488 175 C N 1.397 120.722 119.300 0.041 0.000 2.385 175 C HA -0.012 4.447 4.460 -0.000 0.000 0.275 175 C C 2.565 177.574 174.990 0.032 0.000 1.207 175 C CA 3.140 62.183 59.018 0.041 0.000 1.760 175 C CB -1.558 26.217 27.740 0.058 0.000 2.051 175 C HN 2.132 nan 8.230 nan 0.000 0.467 176 R N -1.148 119.370 120.500 0.029 0.000 4.000 176 R HA -0.118 4.221 4.340 -0.000 0.000 0.362 176 R C 0.778 177.085 176.300 0.013 0.000 1.183 176 R CA 2.264 58.372 56.100 0.014 0.000 1.011 176 R CB -3.122 27.183 30.300 0.009 0.000 1.501 176 R HN 1.835 nan 8.270 nan 0.000 0.553 177 G N -0.883 107.933 108.800 0.026 0.000 2.554 177 G HA2 0.554 4.513 3.960 -0.000 0.000 0.238 177 G HA3 0.554 4.513 3.960 -0.000 0.000 0.238 177 G C 0.548 175.458 174.900 0.017 0.000 1.259 177 G CA 0.606 45.722 45.100 0.027 0.000 0.843 177 G HN 1.775 nan 8.290 nan 0.000 0.582 178 E N 1.446 121.654 120.200 0.014 0.000 2.299 178 E HA 0.406 4.756 4.350 -0.000 0.000 0.272 178 E C 0.419 177.025 176.600 0.011 0.000 1.043 178 E CA -0.383 56.019 56.400 0.004 0.000 0.895 178 E CB 0.287 29.990 29.700 0.005 0.000 1.011 178 E HN 0.521 nan 8.360 nan 0.000 0.432 179 L N 2.988 124.206 121.223 -0.008 0.000 2.331 179 L HA 0.483 4.823 4.340 -0.000 0.000 0.278 179 L C 0.745 177.618 176.870 0.006 0.000 1.106 179 L CA -0.262 54.578 54.840 0.001 0.000 0.824 179 L CB 0.874 42.898 42.059 -0.057 0.000 1.142 179 L HN 0.626 nan 8.230 nan 0.000 0.443 180 R N 0.838 121.353 120.500 0.025 0.000 2.803 180 R HA 0.318 4.658 4.340 -0.000 0.000 0.276 180 R C -0.878 175.436 176.300 0.023 0.000 0.978 180 R CA -0.982 55.129 56.100 0.018 0.000 0.939 180 R CB 1.959 32.270 30.300 0.020 0.000 1.179 180 R HN 0.708 nan 8.270 nan 0.000 0.472 181 D N -0.749 119.656 120.400 0.008 0.000 2.363 181 D HA -0.027 4.613 4.640 -0.000 0.000 0.240 181 D C 0.677 176.985 176.300 0.014 0.000 1.236 181 D CA -0.301 53.702 54.000 0.004 0.000 0.927 181 D CB 0.720 41.508 40.800 -0.019 0.000 1.150 181 D HN 0.583 nan 8.370 nan 0.000 0.458 182 T N -2.365 112.198 114.554 0.015 0.000 3.085 182 T HA 0.205 4.555 4.350 -0.000 0.000 0.264 182 T C 0.619 175.325 174.700 0.011 0.000 1.019 182 T CA -0.577 61.538 62.100 0.024 0.000 0.910 182 T CB -0.108 68.786 68.868 0.044 0.000 1.059 182 T HN 0.305 nan 8.240 nan 0.000 0.542 183 I N 3.491 124.053 120.570 -0.013 0.000 2.421 183 I HA 0.248 4.417 4.170 -0.000 0.000 0.291 183 I C 0.542 176.631 176.117 -0.047 0.000 1.089 183 I CA -1.031 60.249 61.300 -0.033 0.000 1.354 183 I CB -0.105 37.860 38.000 -0.057 0.000 1.413 183 I HN 0.307 nan 8.210 nan 0.000 0.513 184 L N 5.608 126.795 121.223 -0.060 0.000 2.416 184 L HA 0.165 4.505 4.340 -0.000 0.000 0.272 184 L C 0.708 177.476 176.870 -0.170 0.000 1.161 184 L CA 0.002 54.786 54.840 -0.093 0.000 0.845 184 L CB 0.382 42.380 42.059 -0.103 0.000 1.119 184 L HN 0.517 nan 8.230 nan 0.000 0.464 185 D N 1.316 121.636 120.400 -0.132 0.000 2.466 185 D HA 0.083 4.723 4.640 -0.000 0.000 0.262 185 D C 0.632 176.826 176.300 -0.177 0.000 1.177 185 D CA -0.370 53.533 54.000 -0.163 0.000 1.035 185 D CB 0.906 41.685 40.800 -0.034 0.000 1.105 185 D HN 0.345 nan 8.370 nan 0.000 0.551 186 W N -0.044 121.231 121.300 -0.043 0.000 2.321 186 W HA -0.144 4.516 4.660 -0.000 0.000 0.306 186 W C 2.348 178.833 176.519 -0.057 0.000 1.217 186 W CA 1.728 59.032 57.345 -0.068 0.000 1.257 186 W CB -0.263 29.148 29.460 -0.082 0.000 1.145 186 W HN 0.619 nan 8.180 nan 0.000 0.509 187 E N 0.191 120.494 120.200 0.171 0.000 2.489 187 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 187 E C 0.143 176.773 176.600 0.050 0.000 1.057 187 E CA 0.594 57.051 56.400 0.096 0.000 0.866 187 E CB -0.517 29.227 29.700 0.074 0.000 0.916 187 E HN 0.105 nan 8.360 nan 0.000 0.500 188 D N 1.164 121.580 120.400 0.026 0.000 2.304 188 D HA 0.203 4.842 4.640 -0.000 0.000 0.250 188 D C 0.439 176.744 176.300 0.008 0.000 1.107 188 D CA 0.201 54.206 54.000 0.008 0.000 0.885 188 D CB 1.615 42.409 40.800 -0.010 0.000 1.192 188 D HN 0.378 nan 8.370 nan 0.000 0.436 189 S N 1.514 117.225 115.700 0.018 0.000 2.592 189 S HA 0.247 4.717 4.470 -0.000 0.000 0.271 189 S C 0.248 174.866 174.600 0.029 0.000 1.326 189 S CA -0.875 57.340 58.200 0.024 0.000 1.024 189 S CB 0.747 63.962 63.200 0.025 0.000 0.921 189 S HN 0.245 nan 8.310 nan 0.000 0.527 190 L N 2.856 124.106 121.223 0.044 0.000 2.461 190 L HA 0.319 4.659 4.340 -0.000 0.000 0.272 190 L C -1.746 175.157 176.870 0.055 0.000 1.197 190 L CA -1.307 53.573 54.840 0.066 0.000 0.836 190 L CB -0.516 41.596 42.059 0.088 0.000 1.105 190 L HN 0.588 nan 8.230 nan 0.000 0.477 191 P HA -0.002 nan 4.420 nan 0.000 0.263 191 P C -0.249 177.079 177.300 0.047 0.000 1.195 191 P CA -0.103 63.028 63.100 0.051 0.000 0.762 191 P CB 0.614 32.348 31.700 0.056 0.000 0.799 192 D N 2.861 123.283 120.400 0.037 0.000 2.104 192 D HA -0.177 4.462 4.640 -0.000 0.000 0.194 192 D C 1.857 178.175 176.300 0.030 0.000 0.994 192 D CA 1.443 55.461 54.000 0.030 0.000 0.830 192 D CB -0.035 40.779 40.800 0.024 0.000 0.959 192 D HN 0.491 nan 8.370 nan 0.000 0.452 193 R N 0.564 121.084 120.500 0.035 0.000 2.062 193 R HA -0.130 4.210 4.340 -0.000 0.000 0.231 193 R C 1.674 178.005 176.300 0.051 0.000 1.136 193 R CA 1.671 57.793 56.100 0.037 0.000 0.948 193 R CB 0.001 30.326 30.300 0.041 0.000 0.845 193 R HN 0.027 nan 8.270 nan 0.000 0.430 194 D N 0.473 120.916 120.400 0.071 0.000 2.104 194 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 194 D C 1.717 178.067 176.300 0.083 0.000 0.994 194 D CA 1.104 55.166 54.000 0.102 0.000 0.830 194 D CB -0.138 40.720 40.800 0.095 0.000 0.959 194 D HN 0.112 nan 8.370 nan 0.000 0.452 195 L N 0.602 121.859 121.223 0.058 0.000 2.046 195 L HA -0.043 4.296 4.340 -0.000 0.000 0.208 195 L C 2.032 178.909 176.870 0.011 0.000 1.077 195 L CA 1.700 56.566 54.840 0.044 0.000 0.747 195 L CB -0.877 41.209 42.059 0.045 0.000 0.896 195 L HN 0.033 nan 8.230 nan 0.000 0.432 196 A N -0.617 122.203 122.820 -0.000 0.000 1.902 196 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 196 A C 2.255 179.791 177.584 -0.080 0.000 1.181 196 A CA 2.000 54.020 52.037 -0.028 0.000 0.623 196 A CB -0.869 18.120 19.000 -0.018 0.000 0.818 196 A HN 0.499 nan 8.150 nan 0.000 0.443 197 L N -1.016 120.150 121.223 -0.096 0.000 2.109 197 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 197 L C 3.036 179.622 176.870 -0.474 0.000 1.086 197 L CA 0.882 55.565 54.840 -0.262 0.000 0.760 197 L CB -0.489 41.474 42.059 -0.161 0.000 0.910 197 L HN 0.437 nan 8.230 nan 0.000 0.437 198 A N -0.070 122.631 122.820 -0.198 0.000 1.929 198 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 198 A C 1.941 179.475 177.584 -0.084 0.000 1.176 198 A CA 1.956 53.939 52.037 -0.091 0.000 0.628 198 A CB -0.552 18.504 19.000 0.092 0.000 0.816 198 A HN 0.425 nan 8.150 nan 0.000 0.444 199 D N -0.652 119.708 120.400 -0.067 0.000 2.097 199 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 199 D C 1.968 178.221 176.300 -0.079 0.000 0.984 199 D CA 1.514 55.486 54.000 -0.046 0.000 0.826 199 D CB -0.115 40.665 40.800 -0.033 0.000 0.973 199 D HN 0.612 nan 8.370 nan 0.000 0.460 200 E N -0.170 119.952 120.200 -0.129 0.000 2.031 200 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 200 E C 2.052 178.557 176.600 -0.159 0.000 0.994 200 E CA 1.146 57.462 56.400 -0.139 0.000 0.800 200 E CB -0.256 29.346 29.700 -0.164 0.000 0.752 200 E HN 0.309 nan 8.360 nan 0.000 0.447 201 A N 0.712 123.368 122.820 -0.274 0.000 1.892 201 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 201 A C 2.415 179.953 177.584 -0.076 0.000 1.188 201 A CA 2.220 54.115 52.037 -0.235 0.000 0.631 201 A CB -0.751 17.993 19.000 -0.426 0.000 0.822 201 A HN 0.357 nan 8.150 nan 0.000 0.447 202 S N -0.561 115.121 115.700 -0.030 0.000 2.355 202 S HA -0.141 4.329 4.470 -0.000 0.000 0.222 202 S C 2.059 176.661 174.600 0.003 0.000 1.031 202 S CA 1.269 59.499 58.200 0.050 0.000 0.993 202 S CB -0.339 62.925 63.200 0.107 0.000 0.859 202 S HN 0.586 nan 8.310 nan 0.000 0.453 203 R N 1.399 121.884 120.500 -0.026 0.000 2.081 203 R HA 0.031 4.371 4.340 -0.000 0.000 0.235 203 R C 1.058 177.342 176.300 -0.027 0.000 1.131 203 R CA 1.323 57.405 56.100 -0.031 0.000 0.960 203 R CB -0.302 29.975 30.300 -0.039 0.000 0.856 203 R HN 0.320 nan 8.270 nan 0.000 0.436 204 N N -0.077 118.603 118.700 -0.032 0.000 2.336 204 N HA 0.079 4.819 4.740 -0.000 0.000 0.189 204 N C -0.329 175.174 175.510 -0.012 0.000 1.113 204 N CA 0.182 53.218 53.050 -0.024 0.000 0.858 204 N CB 0.600 39.067 38.487 -0.034 0.000 0.970 204 N HN 0.133 nan 8.380 nan 0.000 0.471 205 A N 0.923 123.739 122.820 -0.006 0.000 2.316 205 A HA 0.275 4.595 4.320 -0.000 0.000 0.284 205 A C 0.662 178.246 177.584 0.000 0.000 1.115 205 A CA -0.467 51.572 52.037 0.004 0.000 0.812 205 A CB 0.469 19.477 19.000 0.014 0.000 1.064 205 A HN 0.202 nan 8.150 nan 0.000 0.489 206 D N 0.150 120.551 120.400 0.002 0.000 2.379 206 D HA 0.225 4.865 4.640 -0.000 0.000 0.208 206 D C -0.212 176.082 176.300 -0.009 0.000 1.065 206 D CA 0.124 54.124 54.000 0.000 0.000 0.848 206 D CB 0.160 40.965 40.800 0.009 0.000 0.949 206 D HN 0.235 nan 8.370 nan 0.000 0.509 207 L N -0.034 121.176 121.223 -0.022 0.000 2.562 207 L HA 0.510 4.850 4.340 -0.000 0.000 0.266 207 L C -1.702 175.122 176.870 -0.078 0.000 0.949 207 L CA -0.305 54.502 54.840 -0.054 0.000 0.879 207 L CB 2.431 44.448 42.059 -0.070 0.000 1.278 207 L HN -0.203 nan 8.230 nan 0.000 0.404 208 S N 5.425 121.085 115.700 -0.066 0.000 2.498 208 S HA 0.749 5.219 4.470 -0.000 0.000 0.317 208 S C -0.681 173.862 174.600 -0.095 0.000 1.090 208 S CA -0.332 57.858 58.200 -0.017 0.000 1.089 208 S CB 0.833 64.085 63.200 0.086 0.000 0.997 208 S HN 0.479 nan 8.310 nan 0.000 0.470 209 I N 3.521 123.967 120.570 -0.206 0.000 2.382 209 I HA 0.310 4.480 4.170 -0.000 0.000 0.286 209 I C 0.464 176.569 176.117 -0.019 0.000 1.002 209 I CA -0.534 60.614 61.300 -0.254 0.000 1.135 209 I CB 1.915 39.526 38.000 -0.649 0.000 1.288 209 I HN 0.526 nan 8.210 nan 0.000 0.448 210 T N 5.661 120.232 114.554 0.027 0.000 2.837 210 T HA 0.738 5.088 4.350 -0.000 0.000 0.285 210 T C -0.580 174.165 174.700 0.077 0.000 0.984 210 T CA -0.605 61.547 62.100 0.086 0.000 1.049 210 T CB 0.942 69.824 68.868 0.024 0.000 0.947 210 T HN 0.388 nan 8.240 nan 0.000 0.472 211 L N 3.043 124.329 121.223 0.106 0.000 2.376 211 L HA 0.618 4.957 4.340 -0.000 0.000 0.275 211 L C 1.103 177.997 176.870 0.039 0.000 0.987 211 L CA -0.983 53.898 54.840 0.069 0.000 0.828 211 L CB 1.701 43.812 42.059 0.087 0.000 1.249 211 L HN 1.103 nan 8.230 nan 0.000 0.409 212 G N 1.478 110.287 108.800 0.014 0.000 2.356 212 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.296 212 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.296 212 G C 0.103 175.026 174.900 0.038 0.000 1.022 212 G CA 0.926 46.033 45.100 0.011 0.000 0.961 212 G HN 0.662 nan 8.290 nan 0.000 0.510 213 T N -1.483 113.099 114.554 0.046 0.000 2.886 213 T HA 0.615 4.965 4.350 -0.000 0.000 0.292 213 T C 1.392 176.125 174.700 0.056 0.000 1.012 213 T CA 0.605 62.747 62.100 0.069 0.000 0.982 213 T CB 1.253 70.171 68.868 0.083 0.000 1.018 213 T HN 0.960 nan 8.240 nan 0.000 0.451 214 S N 4.140 119.882 115.700 0.070 0.000 2.603 214 S HA 0.108 4.578 4.470 -0.000 0.000 0.220 214 S C 1.331 175.952 174.600 0.034 0.000 0.967 214 S CA 0.110 58.340 58.200 0.050 0.000 0.920 214 S CB -0.989 62.252 63.200 0.068 0.000 0.773 214 S HN 0.920 nan 8.310 nan 0.000 0.529 215 L N -0.250 121.007 121.223 0.058 0.000 3.839 215 L HA -0.284 4.056 4.340 -0.000 0.000 0.416 215 L C 1.329 178.218 176.870 0.030 0.000 1.195 215 L CA 0.835 55.716 54.840 0.068 0.000 0.946 215 L CB -2.176 39.949 42.059 0.110 0.000 1.891 215 L HN 0.459 nan 8.230 nan 0.000 0.963 216 Q N -0.332 119.497 119.800 0.049 0.000 2.424 216 Q HA 0.166 4.506 4.340 -0.000 0.000 0.204 216 Q C 0.690 176.740 176.000 0.083 0.000 0.933 216 Q CA 0.248 56.076 55.803 0.042 0.000 0.929 216 Q CB 0.675 29.452 28.738 0.065 0.000 1.037 216 Q HN 0.438 nan 8.270 nan 0.000 0.511 217 I N 1.430 122.072 120.570 0.120 0.000 2.385 217 I HA 0.257 4.427 4.170 -0.000 0.000 0.294 217 I C 0.626 176.822 176.117 0.132 0.000 0.988 217 I CA -0.047 61.335 61.300 0.137 0.000 1.265 217 I CB 0.962 39.070 38.000 0.180 0.000 1.388 217 I HN 0.001 nan 8.210 nan 0.000 0.480 218 R N 7.429 127.996 120.500 0.112 0.000 2.346 218 R HA 0.616 4.956 4.340 -0.000 0.000 0.311 218 R C -2.094 174.264 176.300 0.096 0.000 0.983 218 R CA -1.281 54.877 56.100 0.097 0.000 0.880 218 R CB -0.259 30.086 30.300 0.075 0.000 1.100 218 R HN 0.646 nan 8.270 nan 0.000 0.453 219 P HA 0.075 nan 4.420 nan 0.000 0.257 219 P C 0.652 178.000 177.300 0.081 0.000 1.241 219 P CA 0.421 63.565 63.100 0.073 0.000 0.816 219 P CB 0.648 32.380 31.700 0.053 0.000 1.150 220 S N 1.097 116.870 115.700 0.121 0.000 2.368 220 S HA -0.149 4.320 4.470 -0.000 0.000 0.226 220 S C 2.212 176.863 174.600 0.085 0.000 1.044 220 S CA 1.904 60.173 58.200 0.114 0.000 1.062 220 S CB -1.403 61.890 63.200 0.155 0.000 0.931 220 S HN 0.410 nan 8.310 nan 0.000 0.440 221 G N 1.581 110.445 108.800 0.107 0.000 2.534 221 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.217 221 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.217 221 G C 1.192 176.153 174.900 0.101 0.000 1.128 221 G CA 0.346 45.516 45.100 0.117 0.000 0.784 221 G HN 0.413 nan 8.290 nan 0.000 0.542 222 N N 0.122 118.845 118.700 0.037 0.000 2.392 222 N HA 0.109 4.849 4.740 -0.000 0.000 0.177 222 N C 2.133 177.546 175.510 -0.160 0.000 1.066 222 N CA 0.020 53.003 53.050 -0.111 0.000 0.895 222 N CB 0.082 38.540 38.487 -0.048 0.000 0.988 222 N HN 0.263 nan 8.380 nan 0.000 0.457 223 L N 1.117 122.285 121.223 -0.091 0.000 2.042 223 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 223 L C -0.652 176.116 176.870 -0.170 0.000 1.076 223 L CA 1.413 56.214 54.840 -0.064 0.000 0.749 223 L CB -1.505 40.596 42.059 0.071 0.000 0.893 223 L HN 0.066 nan 8.230 nan 0.000 0.432 224 P HA -0.143 nan 4.420 nan 0.000 0.222 224 P C 1.759 178.906 177.300 -0.256 0.000 1.147 224 P CA 1.172 63.984 63.100 -0.479 0.000 0.790 224 P CB 0.061 31.396 31.700 -0.608 0.000 0.780 225 L N -1.113 119.935 121.223 -0.291 0.000 2.156 225 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 225 L C 2.429 179.184 176.870 -0.192 0.000 1.095 225 L CA 1.128 55.788 54.840 -0.301 0.000 0.770 225 L CB -1.111 40.669 42.059 -0.465 0.000 0.914 225 L HN -0.047 nan 8.230 nan 0.000 0.439 226 A N -0.206 122.528 122.820 -0.143 0.000 2.024 226 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 226 A C 2.336 179.883 177.584 -0.061 0.000 1.164 226 A CA 2.269 54.254 52.037 -0.087 0.000 0.643 226 A CB -0.752 18.212 19.000 -0.059 0.000 0.806 226 A HN 0.399 nan 8.150 nan 0.000 0.451 227 T N -0.663 113.858 114.554 -0.055 0.000 2.812 227 T HA -0.075 4.275 4.350 -0.000 0.000 0.264 227 T C 2.021 176.698 174.700 -0.038 0.000 1.042 227 T CA 1.660 63.742 62.100 -0.032 0.000 1.140 227 T CB -0.108 68.752 68.868 -0.013 0.000 0.870 227 T HN 0.516 nan 8.240 nan 0.000 0.445 228 K N 1.533 121.899 120.400 -0.057 0.000 2.025 228 K HA -0.004 4.316 4.320 -0.000 0.000 0.207 228 K C 2.675 179.255 176.600 -0.035 0.000 1.049 228 K CA 1.527 57.789 56.287 -0.041 0.000 0.933 228 K CB -0.445 32.027 32.500 -0.047 0.000 0.714 228 K HN 0.201 nan 8.250 nan 0.000 0.438 229 R N 0.232 120.699 120.500 -0.056 0.000 2.159 229 R HA -0.082 4.258 4.340 -0.000 0.000 0.237 229 R C 2.316 178.599 176.300 -0.028 0.000 1.131 229 R CA 2.179 58.252 56.100 -0.045 0.000 0.982 229 R CB -1.670 28.592 30.300 -0.063 0.000 0.868 229 R HN 0.475 nan 8.270 nan 0.000 0.453 230 R N -0.800 119.684 120.500 -0.027 0.000 2.334 230 R HA 0.440 4.780 4.340 -0.000 0.000 0.216 230 R C 2.045 178.339 176.300 -0.011 0.000 0.905 230 R CA 1.174 57.263 56.100 -0.018 0.000 1.064 230 R CB -0.584 29.704 30.300 -0.020 0.000 1.046 230 R HN 1.442 nan 8.270 nan 0.000 0.508 231 G N -2.070 106.724 108.800 -0.010 0.000 2.255 231 G HA2 -0.031 3.928 3.960 -0.000 0.000 0.196 231 G HA3 -0.031 3.928 3.960 -0.000 0.000 0.196 231 G C 0.847 175.746 174.900 -0.002 0.000 0.998 231 G CA 0.091 45.189 45.100 -0.003 0.000 0.656 231 G HN 1.268 nan 8.290 nan 0.000 0.490 232 G N -0.147 108.649 108.800 -0.007 0.000 2.651 232 G HA2 0.564 4.524 3.960 -0.000 0.000 0.260 232 G HA3 0.564 4.524 3.960 -0.000 0.000 0.260 232 G C 0.041 174.936 174.900 -0.008 0.000 1.216 232 G CA -0.308 44.788 45.100 -0.006 0.000 0.913 232 G HN 0.437 nan 8.290 nan 0.000 0.535 233 R N -1.486 119.007 120.500 -0.011 0.000 2.500 233 R HA 0.597 4.937 4.340 -0.000 0.000 0.277 233 R C -0.663 175.620 176.300 -0.028 0.000 1.026 233 R CA -0.586 55.506 56.100 -0.013 0.000 1.058 233 R CB 1.428 31.722 30.300 -0.010 0.000 1.078 233 R HN 0.339 nan 8.270 nan 0.000 0.509 234 L N 2.025 123.233 121.223 -0.026 0.000 2.376 234 L HA 0.536 4.876 4.340 -0.000 0.000 0.275 234 L C -1.556 175.290 176.870 -0.040 0.000 0.987 234 L CA -0.549 54.268 54.840 -0.039 0.000 0.828 234 L CB 2.072 44.112 42.059 -0.032 0.000 1.249 234 L HN 0.350 nan 8.230 nan 0.000 0.409 235 V N 6.490 126.366 119.914 -0.062 0.000 2.448 235 V HA 0.521 4.641 4.120 -0.000 0.000 0.295 235 V C -0.039 176.016 176.094 -0.064 0.000 1.025 235 V CA -0.434 61.827 62.300 -0.066 0.000 0.859 235 V CB 1.633 33.406 31.823 -0.084 0.000 0.988 235 V HN 0.616 nan 8.190 nan 0.000 0.431 236 I N 4.887 125.417 120.570 -0.066 0.000 2.355 236 I HA 0.444 4.614 4.170 -0.000 0.000 0.288 236 I C -0.699 175.355 176.117 -0.106 0.000 0.999 236 I CA -0.688 60.573 61.300 -0.065 0.000 1.163 236 I CB 1.966 39.938 38.000 -0.046 0.000 1.316 236 I HN 0.295 nan 8.210 nan 0.000 0.454 237 V N 5.956 125.825 119.914 -0.074 0.000 2.334 237 V HA 0.494 4.614 4.120 -0.000 0.000 0.281 237 V C -0.485 175.562 176.094 -0.077 0.000 1.016 237 V CA -0.454 61.793 62.300 -0.089 0.000 0.832 237 V CB 1.170 32.969 31.823 -0.040 0.000 0.999 237 V HN 0.766 nan 8.190 nan 0.000 0.439 238 N N 2.755 121.385 118.700 -0.116 0.000 2.636 238 N HA 0.447 5.187 4.740 -0.000 0.000 0.261 238 N C 0.221 175.668 175.510 -0.105 0.000 1.195 238 N CA -0.704 52.295 53.050 -0.085 0.000 0.902 238 N CB 1.968 40.430 38.487 -0.042 0.000 1.627 238 N HN 0.349 nan 8.380 nan 0.000 0.491 239 L N 0.448 121.567 121.223 -0.174 0.000 2.179 239 L HA 0.124 4.464 4.340 -0.000 0.000 0.208 239 L C 0.624 177.351 176.870 -0.238 0.000 1.096 239 L CA 1.022 55.665 54.840 -0.329 0.000 0.779 239 L CB -0.069 41.720 42.059 -0.449 0.000 0.922 239 L HN 0.503 nan 8.230 nan 0.000 0.443 240 Q N -0.003 119.725 119.800 -0.120 0.000 2.215 240 Q HA 0.308 4.647 4.340 -0.000 0.000 0.256 240 Q C -2.223 173.771 176.000 -0.009 0.000 0.972 240 Q CA -2.171 53.585 55.803 -0.079 0.000 0.889 240 Q CB 1.414 30.121 28.738 -0.051 0.000 1.281 240 Q HN -0.087 nan 8.270 nan 0.000 0.456 241 P HA -0.040 nan 4.420 nan 0.000 0.269 241 P C -0.633 176.675 177.300 0.014 0.000 1.209 241 P CA 0.053 63.166 63.100 0.023 0.000 0.776 241 P CB 0.683 32.376 31.700 -0.012 0.000 0.876 242 T N -1.619 112.948 114.554 0.020 0.000 2.948 242 T HA 0.298 4.648 4.350 -0.000 0.000 0.285 242 T C 1.175 175.845 174.700 -0.050 0.000 1.019 242 T CA -0.826 61.270 62.100 -0.007 0.000 1.013 242 T CB 1.486 70.360 68.868 0.009 0.000 1.117 242 T HN 0.301 nan 8.240 nan 0.000 0.533 243 K N -0.621 119.693 120.400 -0.143 0.000 2.209 243 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 243 K C 0.707 177.085 176.600 -0.371 0.000 1.048 243 K CA 1.167 57.272 56.287 -0.302 0.000 0.940 243 K CB -0.094 32.126 32.500 -0.467 0.000 0.729 243 K HN 0.630 nan 8.250 nan 0.000 0.451 244 H N -0.110 119.003 119.070 0.072 0.000 2.475 244 H HA 0.095 4.650 4.556 -0.000 0.000 0.276 244 H C 0.233 175.634 175.328 0.121 0.000 1.126 244 H CA -0.261 55.874 56.048 0.145 0.000 1.023 244 H CB 0.645 30.464 29.762 0.095 0.000 1.669 244 H HN 0.200 nan 8.280 nan 0.000 0.573 245 D N 1.156 121.628 120.400 0.120 0.000 2.133 245 D HA -0.186 4.453 4.640 -0.000 0.000 0.195 245 D C 2.483 178.810 176.300 0.045 0.000 0.997 245 D CA 1.407 55.452 54.000 0.074 0.000 0.840 245 D CB 0.137 40.971 40.800 0.056 0.000 0.947 245 D HN 0.366 nan 8.370 nan 0.000 0.452 246 R N 0.449 120.944 120.500 -0.009 0.000 2.127 246 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 246 R C 2.072 178.272 176.300 -0.166 0.000 1.134 246 R CA 1.262 57.290 56.100 -0.121 0.000 0.975 246 R CB -1.876 28.294 30.300 -0.216 0.000 0.865 246 R HN 0.556 nan 8.270 nan 0.000 0.447 247 H N 0.573 119.664 119.070 0.035 0.000 2.502 247 H HA 0.424 4.980 4.556 -0.000 0.000 0.283 247 H C 1.178 176.504 175.328 -0.003 0.000 1.015 247 H CA 0.714 56.769 56.048 0.011 0.000 1.298 247 H CB -0.467 29.293 29.762 -0.003 0.000 1.411 247 H HN 0.608 nan 8.280 nan 0.000 0.556 248 A N 1.494 124.373 122.820 0.098 0.000 2.477 248 A HA -0.003 4.317 4.320 -0.000 0.000 0.246 248 A C 0.908 178.503 177.584 0.019 0.000 1.078 248 A CA -0.229 51.833 52.037 0.041 0.000 0.770 248 A CB 0.372 19.383 19.000 0.019 0.000 1.011 248 A HN 0.277 nan 8.150 nan 0.000 0.494 249 D N 0.226 120.631 120.400 0.008 0.000 2.234 249 D HA 0.044 4.684 4.640 -0.000 0.000 0.205 249 D C -0.218 176.082 176.300 -0.000 0.000 0.962 249 D CA 1.117 55.120 54.000 0.006 0.000 0.855 249 D CB 0.227 41.030 40.800 0.004 0.000 0.951 249 D HN 0.334 nan 8.370 nan 0.000 0.500 250 L N 0.512 121.727 121.223 -0.014 0.000 2.516 250 L HA 0.329 4.669 4.340 -0.000 0.000 0.267 250 L C -1.410 175.423 176.870 -0.061 0.000 0.957 250 L CA -0.465 54.359 54.840 -0.025 0.000 0.860 250 L CB 2.034 44.082 42.059 -0.019 0.000 1.265 250 L HN -0.341 nan 8.230 nan 0.000 0.403 251 R N 5.969 126.414 120.500 -0.092 0.000 2.310 251 R HA 0.679 5.019 4.340 -0.000 0.000 0.324 251 R C -1.083 175.018 176.300 -0.333 0.000 0.955 251 R CA -0.471 55.496 56.100 -0.220 0.000 0.830 251 R CB 1.502 31.682 30.300 -0.200 0.000 1.154 251 R HN 0.574 nan 8.270 nan 0.000 0.458 252 I N 3.575 123.934 120.570 -0.352 0.000 2.354 252 I HA 0.226 4.396 4.170 -0.000 0.000 0.286 252 I C -0.419 175.479 176.117 -0.365 0.000 1.007 252 I CA -0.775 60.366 61.300 -0.266 0.000 1.167 252 I CB 1.212 39.143 38.000 -0.115 0.000 1.320 252 I HN 0.541 nan 8.210 nan 0.000 0.458 253 H N 5.036 124.063 119.070 -0.071 0.000 2.787 253 H HA 0.668 5.224 4.556 -0.000 0.000 0.275 253 H C 0.443 175.673 175.328 -0.163 0.000 1.183 253 H CA -0.229 55.728 56.048 -0.152 0.000 1.290 253 H CB 0.884 30.553 29.762 -0.156 0.000 1.438 253 H HN 0.836 nan 8.280 nan 0.000 0.487 254 G N 1.025 109.744 108.800 -0.134 0.000 2.451 254 G HA2 0.147 4.107 3.960 -0.000 0.000 0.292 254 G HA3 0.147 4.107 3.960 -0.000 0.000 0.292 254 G C -1.766 173.035 174.900 -0.166 0.000 1.427 254 G CA -1.073 43.955 45.100 -0.120 0.000 0.792 254 G HN 0.264 nan 8.290 nan 0.000 0.498 255 Y N 1.055 121.385 120.300 0.049 0.000 2.544 255 Y HA 0.206 4.756 4.550 -0.000 0.000 0.330 255 Y C 2.214 178.109 175.900 -0.007 0.000 1.136 255 Y CA 0.460 58.573 58.100 0.023 0.000 1.417 255 Y CB 1.115 39.604 38.460 0.047 0.000 1.229 255 Y HN 0.476 nan 8.280 nan 0.000 0.532 256 V N -0.590 119.386 119.914 0.103 0.000 2.324 256 V HA -0.298 3.822 4.120 -0.000 0.000 0.250 256 V C 1.450 177.560 176.094 0.028 0.000 1.060 256 V CA 2.219 64.541 62.300 0.037 0.000 1.042 256 V CB -0.225 31.599 31.823 0.002 0.000 0.650 256 V HN 0.682 nan 8.190 nan 0.000 0.450 257 D N 0.056 120.484 120.400 0.045 0.000 2.178 257 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 257 D C 2.198 178.500 176.300 0.002 0.000 0.980 257 D CA 1.722 55.725 54.000 0.005 0.000 0.842 257 D CB -0.140 40.654 40.800 -0.009 0.000 0.948 257 D HN 0.767 nan 8.370 nan 0.000 0.472 258 E N 0.184 120.414 120.200 0.050 0.000 2.072 258 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 258 E C 2.045 178.640 176.600 -0.009 0.000 0.982 258 E CA 0.504 56.923 56.400 0.033 0.000 0.803 258 E CB 0.272 30.034 29.700 0.104 0.000 0.755 258 E HN -0.005 nan 8.360 nan 0.000 0.453 259 V N 1.262 121.178 119.914 0.003 0.000 2.295 259 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 259 V C 2.489 178.534 176.094 -0.082 0.000 1.049 259 V CA 1.464 63.744 62.300 -0.034 0.000 1.024 259 V CB -0.375 31.440 31.823 -0.013 0.000 0.648 259 V HN 0.397 nan 8.190 nan 0.000 0.447 260 M N 0.666 120.227 119.600 -0.065 0.000 2.132 260 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 260 M C 2.494 178.719 176.300 -0.126 0.000 1.065 260 M CA 2.367 57.614 55.300 -0.088 0.000 1.122 260 M CB -1.805 30.748 32.600 -0.079 0.000 1.365 260 M HN 0.692 nan 8.290 nan 0.000 0.411 261 T N -1.973 112.513 114.554 -0.113 0.000 2.821 261 T HA -0.108 4.241 4.350 -0.000 0.000 0.267 261 T C 2.144 176.721 174.700 -0.205 0.000 1.046 261 T CA 1.341 63.366 62.100 -0.126 0.000 1.139 261 T CB -0.556 68.260 68.868 -0.086 0.000 0.871 261 T HN 0.217 nan 8.240 nan 0.000 0.454 262 R N 0.377 120.722 120.500 -0.258 0.000 2.092 262 R HA 0.244 4.584 4.340 -0.000 0.000 0.231 262 R C 2.490 178.286 176.300 -0.840 0.000 1.119 262 R CA 0.998 56.810 56.100 -0.479 0.000 0.970 262 R CB -1.522 28.562 30.300 -0.360 0.000 0.864 262 R HN 0.577 nan 8.270 nan 0.000 0.440 263 L N 0.233 121.145 121.223 -0.519 0.000 2.017 263 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 263 L C 2.102 178.754 176.870 -0.363 0.000 1.073 263 L CA 1.979 56.556 54.840 -0.438 0.000 0.745 263 L CB -0.480 41.446 42.059 -0.222 0.000 0.894 263 L HN 0.152 nan 8.230 nan 0.000 0.432 264 M N -0.002 119.443 119.600 -0.259 0.000 2.159 264 M HA -0.139 4.341 4.480 -0.000 0.000 0.263 264 M C 2.483 178.696 176.300 -0.146 0.000 1.063 264 M CA 2.027 57.229 55.300 -0.164 0.000 1.110 264 M CB -1.845 30.686 32.600 -0.116 0.000 1.374 264 M HN 0.556 nan 8.290 nan 0.000 0.411 265 E N -0.121 119.946 120.200 -0.221 0.000 2.072 265 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 265 E C 1.770 178.335 176.600 -0.058 0.000 0.985 265 E CA 1.695 58.010 56.400 -0.142 0.000 0.801 265 E CB -1.197 28.395 29.700 -0.181 0.000 0.750 265 E HN 0.599 nan 8.360 nan 0.000 0.452 266 H N 0.161 119.087 119.070 -0.240 0.000 2.353 266 H HA 0.060 4.616 4.556 -0.000 0.000 0.300 266 H C 2.263 177.614 175.328 0.039 0.000 1.090 266 H CA 1.377 57.252 56.048 -0.288 0.000 1.327 266 H CB -0.455 28.832 29.762 -0.791 0.000 1.383 266 H HN 0.340 nan 8.280 nan 0.000 0.508 267 L N -0.390 120.848 121.223 0.025 0.000 2.465 267 L HA 0.055 4.395 4.340 -0.000 0.000 0.224 267 L C 1.338 178.339 176.870 0.218 0.000 1.145 267 L CA 0.631 55.546 54.840 0.125 0.000 0.834 267 L CB -0.226 41.782 42.059 -0.085 0.000 0.944 267 L HN 0.440 nan 8.230 nan 0.000 0.451 268 G N 0.860 109.750 108.800 0.149 0.000 2.198 268 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 268 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 268 G C -0.130 174.817 174.900 0.077 0.000 1.042 268 G CA -0.092 45.083 45.100 0.125 0.000 0.791 268 G HN 0.242 nan 8.290 nan 0.000 0.502 269 L N 0.036 121.283 121.223 0.039 0.000 2.346 269 L HA 0.577 4.917 4.340 -0.000 0.000 0.276 269 L C 0.337 177.207 176.870 0.000 0.000 1.006 269 L CA -1.100 53.752 54.840 0.020 0.000 0.817 269 L CB 1.887 43.952 42.059 0.009 0.000 1.272 269 L HN 0.116 nan 8.230 nan 0.000 0.421 270 E N 2.425 122.628 120.200 0.006 0.000 2.301 270 E HA 0.391 4.741 4.350 -0.000 0.000 0.275 270 E C -0.164 176.433 176.600 -0.004 0.000 1.030 270 E CA -0.551 55.849 56.400 0.000 0.000 0.852 270 E CB 2.180 31.886 29.700 0.009 0.000 1.060 270 E HN 0.372 nan 8.360 nan 0.000 0.401 271 I N 4.765 125.330 120.570 -0.008 0.000 2.379 271 I HA 0.187 4.357 4.170 -0.000 0.000 0.290 271 I C -1.598 174.528 176.117 0.015 0.000 1.063 271 I CA -1.727 59.569 61.300 -0.005 0.000 1.351 271 I CB 0.742 38.732 38.000 -0.017 0.000 1.410 271 I HN 0.409 nan 8.210 nan 0.000 0.505 272 P HA 0.152 nan 4.420 nan 0.000 0.272 272 P C -0.533 176.809 177.300 0.069 0.000 1.230 272 P CA -0.465 62.660 63.100 0.042 0.000 0.788 272 P CB 0.722 32.449 31.700 0.044 0.000 0.949 273 A N 1.459 124.320 122.820 0.070 0.000 2.407 273 A HA 0.240 4.560 4.320 -0.000 0.000 0.248 273 A C -0.853 176.830 177.584 0.165 0.000 1.082 273 A CA -0.350 51.745 52.037 0.095 0.000 0.785 273 A CB -0.179 18.851 19.000 0.051 0.000 1.020 273 A HN 0.689 nan 8.150 nan 0.000 0.489 274 W N 2.111 123.400 121.300 -0.019 0.000 2.318 274 W HA 0.524 5.183 4.660 -0.000 0.000 0.315 274 W C -1.190 175.314 176.519 -0.026 0.000 1.033 274 W CA -0.791 56.540 57.345 -0.024 0.000 1.275 274 W CB 1.062 30.504 29.460 -0.030 0.000 1.250 274 W HN 0.750 nan 8.180 nan 0.000 0.421 275 D N 4.865 125.007 120.400 -0.431 0.000 2.690 275 D HA 0.420 5.060 4.640 -0.000 0.000 0.236 275 D C 0.887 176.722 176.300 -0.775 0.000 1.218 275 D CA 0.586 54.313 54.000 -0.456 0.000 0.829 275 D CB 0.016 40.664 40.800 -0.253 0.000 1.009 275 D HN 0.601 nan 8.370 nan 0.000 0.482 276 G N 1.141 108.972 108.800 -1.616 0.000 2.756 276 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.678 276 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.678 276 G C -2.796 171.389 174.900 -1.192 0.000 1.349 276 G CA -1.440 42.679 45.100 -1.635 0.000 0.847 276 G HN 0.027 nan 8.290 nan 0.000 0.548 277 P HA 0.341 nan 4.420 nan 0.000 0.266 277 P C -0.215 177.033 177.300 -0.086 0.000 1.215 277 P CA 0.329 63.424 63.100 -0.008 0.000 0.763 277 P CB 0.493 32.208 31.700 0.024 0.000 0.806 278 R N 2.328 122.820 120.500 -0.012 0.000 2.673 278 R HA 0.527 4.867 4.340 -0.000 0.000 0.281 278 R C -1.312 174.997 176.300 0.016 0.000 0.991 278 R CA -1.000 55.084 56.100 -0.028 0.000 0.896 278 R CB 1.807 32.072 30.300 -0.058 0.000 1.201 278 R HN 0.144 nan 8.270 nan 0.000 0.457 279 V N 3.522 123.437 119.914 0.002 0.000 2.370 279 V HA 0.396 4.516 4.120 -0.000 0.000 0.283 279 V C -0.474 175.621 176.094 0.002 0.000 1.023 279 V CA -0.871 61.436 62.300 0.012 0.000 0.857 279 V CB 1.584 33.413 31.823 0.009 0.000 0.985 279 V HN 0.484 nan 8.190 nan 0.000 0.443 280 L N 4.184 125.410 121.223 0.005 0.000 2.319 280 L HA 0.585 4.925 4.340 -0.000 0.000 0.281 280 L C 1.058 177.917 176.870 -0.019 0.000 1.005 280 L CA 0.377 55.206 54.840 -0.018 0.000 0.828 280 L CB 1.510 43.546 42.059 -0.038 0.000 1.227 280 L HN 0.547 nan 8.230 nan 0.000 0.415 281 E N 3.628 123.815 120.200 -0.021 0.000 2.076 281 E HA 0.066 4.416 4.350 -0.000 0.000 0.190 281 E C 0.056 176.641 176.600 -0.026 0.000 0.979 281 E CA 0.970 57.359 56.400 -0.018 0.000 0.807 281 E CB 0.197 29.885 29.700 -0.019 0.000 0.761 281 E HN 0.566 nan 8.360 nan 0.000 0.454 282 R N -0.497 119.980 120.500 -0.039 0.000 2.750 282 R HA 0.594 4.934 4.340 -0.000 0.000 0.281 282 R C -0.636 175.620 176.300 -0.073 0.000 0.972 282 R CA -0.560 55.514 56.100 -0.044 0.000 0.912 282 R CB 2.099 32.382 30.300 -0.028 0.000 1.187 282 R HN -0.023 nan 8.270 nan 0.000 0.464 283 A N 3.073 125.841 122.820 -0.087 0.000 2.407 283 A HA 0.350 4.670 4.320 -0.000 0.000 0.248 283 A C -0.185 177.355 177.584 -0.073 0.000 1.082 283 A CA -0.160 51.809 52.037 -0.115 0.000 0.785 283 A CB 0.295 19.224 19.000 -0.118 0.000 1.020 283 A HN 0.571 nan 8.150 nan 0.000 0.489 284 L N 1.636 122.814 121.223 -0.076 0.000 2.365 284 L HA 0.421 4.761 4.340 -0.000 0.000 0.267 284 L C -1.851 174.995 176.870 -0.040 0.000 1.033 284 L CA -2.063 52.747 54.840 -0.050 0.000 0.802 284 L CB 1.017 43.047 42.059 -0.048 0.000 1.267 284 L HN 0.495 nan 8.230 nan 0.000 0.457 285 P HA 0.097 nan 4.420 nan 0.000 0.268 285 P C -2.498 174.791 177.300 -0.017 0.000 1.208 285 P CA -0.734 62.357 63.100 -0.016 0.000 0.777 285 P CB -0.405 31.290 31.700 -0.009 0.000 0.875 286 P HA 0.058 nan 4.420 nan 0.000 0.268 286 P C -0.278 177.021 177.300 -0.002 0.000 1.205 286 P CA 0.282 63.379 63.100 -0.005 0.000 0.771 286 P CB 0.520 32.225 31.700 0.009 0.000 0.858 287 L N 4.279 125.500 121.223 -0.003 0.000 2.466 287 L HA 0.271 4.611 4.340 -0.000 0.000 0.257 287 L C -1.735 175.143 176.870 0.013 0.000 1.189 287 L CA -1.993 52.848 54.840 0.001 0.000 0.813 287 L CB -0.462 41.596 42.059 -0.002 0.000 1.118 287 L HN 0.248 nan 8.230 nan 0.000 0.471 288 P HA 0.120 nan 4.420 nan 0.000 0.268 288 P C -1.320 176.000 177.300 0.033 0.000 1.205 288 P CA -0.114 63.000 63.100 0.024 0.000 0.771 288 P CB 0.454 32.166 31.700 0.020 0.000 0.858 289 R N 1.952 122.479 120.500 0.046 0.000 2.854 289 R HA 0.781 5.121 4.340 -0.000 0.000 0.271 289 R C -2.685 173.659 176.300 0.074 0.000 0.994 289 R CA -2.181 53.958 56.100 0.064 0.000 0.945 289 R CB -0.494 29.854 30.300 0.080 0.000 1.194 289 R HN 0.157 nan 8.270 nan 0.000 0.476 290 P HA 0.177 nan 4.420 nan 0.000 0.269 290 P C -2.301 175.049 177.300 0.083 0.000 1.215 290 P CA -0.848 62.306 63.100 0.090 0.000 0.780 290 P CB -0.066 31.707 31.700 0.121 0.000 0.898 291 P HA 0.052 nan 4.420 nan 0.000 0.270 291 P C -0.584 176.695 177.300 -0.036 0.000 1.223 291 P CA -0.027 63.079 63.100 0.010 0.000 0.785 291 P CB 0.243 31.938 31.700 -0.008 0.000 0.923 292 T N 3.015 117.512 114.554 -0.095 0.000 2.869 292 T HA 0.333 4.683 4.350 -0.000 0.000 0.295 292 T C -1.680 172.792 174.700 -0.380 0.000 0.987 292 T CA -0.683 61.243 62.100 -0.289 0.000 1.109 292 T CB -0.189 68.566 68.868 -0.188 0.000 0.932 292 T HN 0.442 nan 8.240 nan 0.000 0.518 293 P HA 0.253 nan 4.420 nan 0.000 0.274 293 P C -0.717 176.379 177.300 -0.339 0.000 1.246 293 P CA -0.695 62.127 63.100 -0.464 0.000 0.795 293 P CB 0.727 32.063 31.700 -0.607 0.000 1.006 294 K N 1.469 121.745 120.400 -0.206 0.000 2.349 294 K HA 0.319 4.639 4.320 -0.000 0.000 0.289 294 K C 0.110 176.640 176.600 -0.117 0.000 1.064 294 K CA -0.199 56.008 56.287 -0.133 0.000 0.947 294 K CB 0.137 32.582 32.500 -0.092 0.000 1.007 294 K HN 0.365 nan 8.250 nan 0.000 0.478 295 L N 0.000 121.175 121.223 -0.080 0.000 2.949 295 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 295 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 295 L CB 0.000 42.073 42.059 0.023 0.000 0.961 295 L HN 0.000 nan 8.230 nan 0.000 0.502