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 2pfr_1_B DATA FIRST_RESID 1 DATA SEQUENCE SDIEAYFERI GYKNXXXKLD LETLTDILEH QIRAVPFENL NMHCGQAMEL DATA SEQUENCE GLEAIFDHIV RRNRGGWCLQ VNQLLYWALT TIGFQTTMLG GYFYIPPVNK DATA SEQUENCE YSTGMVHLLL QVTIDGRNYI VDAGSGSSSQ MWQPLELISG KDQPQVPCIF DATA SEQUENCE CLTEERGIWY LDQIRREQYI TNKEFLNSHL LPKKKHQKIY LFTLEPRTIE DATA SEQUENCE DFESMNTYLQ TSPTSSFITT SFCSLQTPEG VYCLVGFILT YRKFNYKDNT DATA SEQUENCE DLVEFKTLTE EEVEEVLKNI FKISLGRNLV PKPGDGSLTI 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.719 174.600 0.198 0.000 1.055 1 S CA 0.000 58.283 58.200 0.139 0.000 1.107 1 S CB 0.000 63.255 63.200 0.092 0.000 0.593 2 D N 1.474 121.981 120.400 0.178 0.000 2.116 2 D HA -0.087 4.553 4.640 0.000 0.000 0.193 2 D C 1.821 178.443 176.300 0.537 0.000 0.998 2 D CA 1.750 55.895 54.000 0.242 0.000 0.836 2 D CB -0.432 40.317 40.800 -0.085 0.000 0.951 2 D HN 0.301 nan 8.370 nan 0.000 0.449 3 I N 1.368 122.181 120.570 0.406 0.000 2.226 3 I HA -0.265 3.905 4.170 0.000 0.000 0.245 3 I C 2.212 178.505 176.117 0.293 0.000 1.100 3 I CA 1.313 62.738 61.300 0.209 0.000 1.374 3 I CB -0.110 37.879 38.000 -0.018 0.000 1.057 3 I HN -0.150 nan 8.210 nan 0.000 0.413 4 E N 0.249 120.655 120.200 0.343 0.000 2.077 4 E HA -0.182 4.169 4.350 0.000 0.000 0.193 4 E C 2.366 179.159 176.600 0.321 0.000 0.989 4 E CA 1.004 57.623 56.400 0.364 0.000 0.800 4 E CB -1.187 28.658 29.700 0.242 0.000 0.746 4 E HN 0.754 nan 8.360 nan 0.000 0.452 5 A N 0.369 123.374 122.820 0.309 0.000 1.873 5 A HA -0.248 4.072 4.320 0.000 0.000 0.218 5 A C 2.105 179.823 177.584 0.223 0.000 1.193 5 A CA 2.064 54.262 52.037 0.268 0.000 0.629 5 A CB -1.053 18.171 19.000 0.373 0.000 0.826 5 A HN 0.568 nan 8.150 nan 0.000 0.447 6 Y N -0.442 119.979 120.300 0.201 0.000 2.053 6 Y HA -0.296 4.254 4.550 0.000 0.000 0.277 6 Y C 2.016 177.926 175.900 0.017 0.000 1.159 6 Y CA 2.348 60.481 58.100 0.057 0.000 1.125 6 Y CB -0.634 37.884 38.460 0.097 0.000 0.969 6 Y HN 0.266 nan 8.280 nan 0.000 0.492 7 F N 0.853 120.937 119.950 0.223 0.000 2.171 7 F HA -0.150 4.378 4.527 0.000 0.000 0.300 7 F C 2.613 178.430 175.800 0.028 0.000 1.090 7 F CA 1.751 59.821 58.000 0.116 0.000 1.293 7 F CB -1.071 38.101 39.000 0.287 0.000 1.013 7 F HN 0.235 nan 8.300 nan 0.000 0.486 8 E N 0.114 120.443 120.200 0.216 0.000 2.038 8 E HA -0.271 4.079 4.350 0.000 0.000 0.195 8 E C 2.579 179.194 176.600 0.025 0.000 1.000 8 E CA 1.051 57.513 56.400 0.103 0.000 0.803 8 E CB -0.055 29.701 29.700 0.094 0.000 0.750 8 E HN -0.017 nan 8.360 nan 0.000 0.448 9 R N 1.218 121.695 120.500 -0.039 0.000 2.096 9 R HA -0.177 4.164 4.340 0.000 0.000 0.240 9 R C 2.392 178.620 176.300 -0.121 0.000 1.139 9 R CA 1.926 57.957 56.100 -0.114 0.000 0.952 9 R CB -0.816 29.365 30.300 -0.197 0.000 0.854 9 R HN 0.534 nan 8.270 nan 0.000 0.436 10 I N -3.258 117.206 120.570 -0.178 0.000 3.684 10 I HA 0.297 4.467 4.170 0.000 0.000 0.304 10 I C 0.789 176.961 176.117 0.092 0.000 1.278 10 I CA 0.690 61.931 61.300 -0.098 0.000 1.272 10 I CB 0.013 37.864 38.000 -0.249 0.000 1.029 10 I HN 0.187 nan 8.210 nan 0.000 0.458 11 G N 1.667 110.520 108.800 0.090 0.000 2.289 11 G HA2 -0.330 3.630 3.960 0.000 0.000 0.280 11 G HA3 -0.330 3.630 3.960 0.000 0.000 0.280 11 G C -0.401 174.572 174.900 0.120 0.000 1.089 11 G CA 0.370 45.544 45.100 0.123 0.000 0.939 11 G HN 0.727 nan 8.290 nan 0.000 0.499 12 Y N -0.330 119.902 120.300 -0.113 0.000 2.421 12 Y HA 0.678 5.228 4.550 0.000 0.000 0.339 12 Y C -0.643 175.125 175.900 -0.221 0.000 0.996 12 Y CA -1.595 56.297 58.100 -0.346 0.000 1.046 12 Y CB 1.569 39.719 38.460 -0.517 0.000 1.226 12 Y HN 0.018 nan 8.280 nan 0.000 0.445 13 K N 4.598 124.491 120.400 -0.845 0.000 2.265 13 K HA 0.286 4.606 4.320 0.000 0.000 0.267 13 K C -0.352 175.649 176.600 -0.997 0.000 0.994 13 K CA -0.764 55.123 56.287 -0.666 0.000 0.860 13 K CB 0.793 33.073 32.500 -0.367 0.000 1.099 13 K HN 0.634 nan 8.250 nan 0.000 0.448 19 L N 3.813 124.885 121.223 -0.252 0.000 2.480 19 L HA 0.286 4.626 4.340 0.000 0.000 0.243 19 L C 0.122 176.872 176.870 -0.201 0.000 1.315 19 L CA -0.627 53.865 54.840 -0.580 0.000 1.231 19 L CB -0.618 40.981 42.059 -0.766 0.000 1.444 19 L HN 0.870 nan 8.230 nan 0.000 0.409 20 D N -0.441 120.006 120.400 0.077 0.000 2.585 20 D HA 0.145 4.785 4.640 0.000 0.000 0.254 20 D C 0.645 177.049 176.300 0.173 0.000 1.067 20 D CA -0.876 53.203 54.000 0.133 0.000 1.090 20 D CB 1.270 42.103 40.800 0.055 0.000 1.408 20 D HN -0.064 nan 8.370 nan 0.000 0.554 21 L N 0.200 121.431 121.223 0.013 0.000 2.093 21 L HA -0.012 4.329 4.340 0.000 0.000 0.208 21 L C 2.445 179.275 176.870 -0.067 0.000 1.085 21 L CA 2.879 57.630 54.840 -0.149 0.000 0.755 21 L CB -1.330 40.566 42.059 -0.271 0.000 0.904 21 L HN 0.678 nan 8.230 nan 0.000 0.435 22 E N -1.254 118.949 120.200 0.006 0.000 2.058 22 E HA -0.241 4.109 4.350 0.000 0.000 0.194 22 E C 2.073 178.715 176.600 0.070 0.000 0.997 22 E CA 2.140 58.562 56.400 0.036 0.000 0.801 22 E CB -1.625 28.104 29.700 0.048 0.000 0.746 22 E HN 0.641 nan 8.360 nan 0.000 0.450 23 T N 0.341 114.964 114.554 0.115 0.000 2.737 23 T HA -0.041 4.309 4.350 0.000 0.000 0.265 23 T C 2.063 176.823 174.700 0.099 0.000 1.038 23 T CA 1.190 63.395 62.100 0.174 0.000 1.144 23 T CB -0.381 68.644 68.868 0.261 0.000 0.866 23 T HN 0.295 nan 8.240 nan 0.000 0.434 24 L N 1.307 122.542 121.223 0.019 0.000 2.013 24 L HA -0.146 4.194 4.340 0.000 0.000 0.212 24 L C 2.469 179.239 176.870 -0.167 0.000 1.073 24 L CA 1.959 56.621 54.840 -0.296 0.000 0.753 24 L CB -1.275 40.474 42.059 -0.518 0.000 0.890 24 L HN 0.202 nan 8.230 nan 0.000 0.432 25 T N -0.778 113.718 114.554 -0.096 0.000 2.746 25 T HA -0.194 4.156 4.350 0.000 0.000 0.267 25 T C 1.582 176.295 174.700 0.021 0.000 1.039 25 T CA 1.377 63.454 62.100 -0.039 0.000 1.142 25 T CB -0.419 68.439 68.868 -0.016 0.000 0.866 25 T HN 0.423 nan 8.240 nan 0.000 0.444 26 D N 1.010 121.451 120.400 0.069 0.000 2.103 26 D HA -0.090 4.551 4.640 0.000 0.000 0.190 26 D C 2.079 178.476 176.300 0.161 0.000 0.997 26 D CA 1.080 55.193 54.000 0.189 0.000 0.833 26 D CB -0.348 40.618 40.800 0.276 0.000 0.961 26 D HN 0.334 nan 8.370 nan 0.000 0.447 27 I N 0.210 120.721 120.570 -0.099 0.000 2.226 27 I HA -0.252 3.918 4.170 0.000 0.000 0.245 27 I C 2.495 178.617 176.117 0.008 0.000 1.100 27 I CA 0.448 61.634 61.300 -0.190 0.000 1.374 27 I CB -0.211 37.692 38.000 -0.162 0.000 1.057 27 I HN 0.079 nan 8.210 nan 0.000 0.413 28 L N 1.033 122.253 121.223 -0.004 0.000 2.017 28 L HA -0.213 4.127 4.340 0.000 0.000 0.208 28 L C 2.341 179.227 176.870 0.026 0.000 1.073 28 L CA 1.925 56.776 54.840 0.020 0.000 0.745 28 L CB -0.577 41.479 42.059 -0.006 0.000 0.894 28 L HN 0.159 nan 8.230 nan 0.000 0.432 29 E N -1.474 118.728 120.200 0.004 0.000 2.110 29 E HA -0.255 4.095 4.350 0.000 0.000 0.193 29 E C 2.039 178.551 176.600 -0.148 0.000 0.988 29 E CA 1.582 57.920 56.400 -0.103 0.000 0.804 29 E CB -0.135 29.484 29.700 -0.135 0.000 0.745 29 E HN 0.649 nan 8.360 nan 0.000 0.458 30 H N -0.116 118.930 119.070 -0.041 0.000 2.333 30 H HA -0.078 4.478 4.556 0.000 0.000 0.302 30 H C 2.153 177.461 175.328 -0.034 0.000 1.075 30 H CA 1.604 57.639 56.048 -0.021 0.000 1.348 30 H CB 0.013 29.790 29.762 0.025 0.000 1.393 30 H HN 0.091 nan 8.280 nan 0.000 0.509 31 Q N 0.854 120.711 119.800 0.096 0.000 2.096 31 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 31 Q C 2.164 178.202 176.000 0.065 0.000 0.982 31 Q CA 2.063 57.903 55.803 0.060 0.000 0.850 31 Q CB -0.151 28.660 28.738 0.121 0.000 0.901 31 Q HN 0.729 nan 8.270 nan 0.000 0.422 32 I N -2.710 117.895 120.570 0.058 0.000 2.830 32 I HA -0.090 4.080 4.170 0.000 0.000 0.263 32 I C 1.754 177.891 176.117 0.033 0.000 1.230 32 I CA 0.883 62.230 61.300 0.077 0.000 1.480 32 I CB -0.105 37.951 38.000 0.093 0.000 1.095 32 I HN 0.031 nan 8.210 nan 0.000 0.455 33 R N 0.880 121.359 120.500 -0.036 0.000 2.254 33 R HA 0.286 4.626 4.340 0.000 0.000 0.195 33 R C 2.203 178.502 176.300 -0.002 0.000 0.957 33 R CA 0.893 56.959 56.100 -0.057 0.000 1.024 33 R CB 0.159 30.365 30.300 -0.156 0.000 0.952 33 R HN 0.526 nan 8.270 nan 0.000 0.484 34 A N 0.281 123.111 122.820 0.015 0.000 1.909 34 A HA 0.163 4.483 4.320 0.000 0.000 0.210 34 A C 0.622 178.225 177.584 0.031 0.000 1.273 34 A CA 0.201 52.246 52.037 0.014 0.000 0.654 34 A CB 0.369 19.367 19.000 -0.004 0.000 0.945 34 A HN 0.015 nan 8.150 nan 0.000 0.471 35 V N 3.521 123.463 119.914 0.047 0.000 2.348 35 V HA 0.289 4.409 4.120 0.000 0.000 0.270 35 V C -2.381 173.793 176.094 0.133 0.000 1.037 35 V CA -1.728 60.609 62.300 0.063 0.000 0.872 35 V CB 0.923 32.779 31.823 0.054 0.000 1.002 35 V HN 0.361 nan 8.190 nan 0.000 0.464 36 P HA 0.130 nan 4.420 nan 0.000 0.275 36 P C -0.615 176.835 177.300 0.250 0.000 1.228 36 P CA -0.371 62.873 63.100 0.240 0.000 0.786 36 P CB 0.656 32.503 31.700 0.246 0.000 0.927 37 F N 2.908 122.985 119.950 0.212 0.000 2.472 37 F HA 0.229 4.756 4.527 0.000 0.000 0.364 37 F C 0.424 176.358 175.800 0.222 0.000 1.090 37 F CA 0.223 58.372 58.000 0.248 0.000 1.188 37 F CB 0.493 39.702 39.000 0.348 0.000 1.105 37 F HN 0.391 nan 8.300 nan 0.000 0.536 38 E N 3.286 123.413 120.200 -0.122 0.000 2.412 38 E HA 0.269 4.619 4.350 0.000 0.000 0.279 38 E C -1.379 175.086 176.600 -0.224 0.000 0.984 38 E CA -1.009 55.375 56.400 -0.027 0.000 0.788 38 E CB 1.143 30.814 29.700 -0.047 0.000 1.277 38 E HN 0.468 nan 8.360 nan 0.000 0.455 39 N N 2.415 121.080 118.700 -0.058 0.000 2.291 39 N HA 0.107 4.847 4.740 0.000 0.000 0.244 39 N C 0.390 175.870 175.510 -0.050 0.000 1.216 39 N CA -0.276 52.663 53.050 -0.184 0.000 0.879 39 N CB -0.035 38.457 38.487 0.009 0.000 1.167 39 N HN 0.627 nan 8.380 nan 0.000 0.515 40 L N -0.216 120.983 121.223 -0.040 0.000 2.191 40 L HA -0.078 4.262 4.340 0.000 0.000 0.212 40 L C 1.453 178.316 176.870 -0.012 0.000 1.103 40 L CA 0.844 55.689 54.840 0.007 0.000 0.769 40 L CB -0.488 41.542 42.059 -0.049 0.000 0.908 40 L HN 0.130 nan 8.230 nan 0.000 0.438 41 N N 0.318 118.956 118.700 -0.103 0.000 2.205 41 N HA -0.169 4.571 4.740 0.000 0.000 0.186 41 N C 1.773 177.181 175.510 -0.170 0.000 1.015 41 N CA 1.335 54.300 53.050 -0.143 0.000 0.862 41 N CB -0.186 38.156 38.487 -0.242 0.000 0.986 41 N HN 0.320 nan 8.380 nan 0.000 0.429 42 M N -0.863 118.605 119.600 -0.220 0.000 2.557 42 M HA -0.057 4.423 4.480 0.000 0.000 0.259 42 M C 0.413 176.413 176.300 -0.501 0.000 1.086 42 M CA 0.968 56.067 55.300 -0.334 0.000 1.096 42 M CB 0.067 32.448 32.600 -0.365 0.000 1.424 42 M HN 0.241 nan 8.290 nan 0.000 0.488 43 H N -1.695 117.334 119.070 -0.070 0.000 2.784 43 H HA 0.233 4.790 4.556 0.000 0.000 0.273 43 H C 0.729 176.029 175.328 -0.045 0.000 1.112 43 H CA 0.131 56.152 56.048 -0.046 0.000 1.162 43 H CB 0.663 30.399 29.762 -0.043 0.000 1.586 43 H HN 0.513 nan 8.280 nan 0.000 0.548 44 C N -1.767 117.530 119.300 -0.004 0.000 3.144 44 C HA 0.615 5.075 4.460 0.000 0.000 0.253 44 C C 1.521 176.488 174.990 -0.038 0.000 2.010 44 C CA -0.136 58.875 59.018 -0.011 0.000 1.698 44 C CB -0.718 27.019 27.740 -0.005 0.000 3.346 44 C HN 0.519 nan 8.230 nan 0.000 0.449 45 G N 1.237 109.999 108.800 -0.063 0.000 2.198 45 G HA2 -0.207 3.753 3.960 0.000 0.000 0.260 45 G HA3 -0.207 3.753 3.960 0.000 0.000 0.260 45 G C -0.266 174.590 174.900 -0.074 0.000 1.025 45 G CA 0.798 45.858 45.100 -0.066 0.000 0.769 45 G HN 0.800 nan 8.290 nan 0.000 0.507 46 Q N -0.920 118.823 119.800 -0.096 0.000 2.378 46 Q HA 0.759 5.099 4.340 0.000 0.000 0.276 46 Q C 0.418 176.327 176.000 -0.152 0.000 1.083 46 Q CA -0.423 55.317 55.803 -0.106 0.000 0.856 46 Q CB 1.812 30.497 28.738 -0.089 0.000 1.383 46 Q HN 0.696 nan 8.270 nan 0.000 0.458 47 A N 1.250 123.976 122.820 -0.158 0.000 2.351 47 A HA 0.406 4.726 4.320 0.000 0.000 0.257 47 A C -0.342 177.077 177.584 -0.275 0.000 1.087 47 A CA -0.057 51.873 52.037 -0.177 0.000 0.798 47 A CB 0.299 19.216 19.000 -0.138 0.000 1.033 47 A HN 0.615 nan 8.150 nan 0.000 0.488 48 M N 2.587 122.031 119.600 -0.260 0.000 2.999 48 M HA 0.211 4.691 4.480 0.000 0.000 0.206 48 M C -0.421 175.772 176.300 -0.179 0.000 1.111 48 M CA -0.070 55.017 55.300 -0.354 0.000 0.946 48 M CB -0.090 32.222 32.600 -0.479 0.000 1.330 48 M HN 0.659 nan 8.290 nan 0.000 0.533 49 E N 0.983 121.072 120.200 -0.185 0.000 2.392 49 E HA 0.031 4.381 4.350 0.000 0.000 0.264 49 E C 0.567 177.138 176.600 -0.048 0.000 1.024 49 E CA -0.082 56.259 56.400 -0.098 0.000 0.903 49 E CB 2.038 31.672 29.700 -0.110 0.000 0.963 49 E HN 0.391 nan 8.360 nan 0.000 0.432 50 L N 1.992 123.210 121.223 -0.008 0.000 2.554 50 L HA 0.200 4.540 4.340 0.000 0.000 0.225 50 L C 0.852 177.713 176.870 -0.014 0.000 1.104 50 L CA 0.595 55.441 54.840 0.009 0.000 0.866 50 L CB 0.151 42.229 42.059 0.031 0.000 1.047 50 L HN 0.522 nan 8.230 nan 0.000 0.468 51 G N -0.367 108.419 108.800 -0.024 0.000 2.365 51 G HA2 0.198 4.158 3.960 0.000 0.000 0.249 51 G HA3 0.198 4.158 3.960 0.000 0.000 0.249 51 G C 0.737 175.613 174.900 -0.041 0.000 1.288 51 G CA -0.198 44.884 45.100 -0.030 0.000 0.887 51 G HN 0.227 nan 8.290 nan 0.000 0.524 52 L N 3.127 124.320 121.223 -0.050 0.000 2.042 52 L HA -0.016 4.324 4.340 0.000 0.000 0.210 52 L C 2.896 179.707 176.870 -0.098 0.000 1.076 52 L CA 3.004 57.796 54.840 -0.079 0.000 0.749 52 L CB -0.840 41.154 42.059 -0.109 0.000 0.893 52 L HN 0.743 nan 8.230 nan 0.000 0.432 53 E N -0.253 119.888 120.200 -0.099 0.000 2.038 53 E HA -0.204 4.146 4.350 0.000 0.000 0.195 53 E C 2.259 178.858 176.600 -0.003 0.000 1.000 53 E CA 1.873 58.226 56.400 -0.080 0.000 0.803 53 E CB -1.414 28.240 29.700 -0.077 0.000 0.750 53 E HN 0.737 nan 8.360 nan 0.000 0.448 54 A N 0.349 123.158 122.820 -0.019 0.000 1.908 54 A HA -0.025 4.295 4.320 0.000 0.000 0.218 54 A C 2.530 180.117 177.584 0.005 0.000 1.181 54 A CA 1.692 53.721 52.037 -0.014 0.000 0.627 54 A CB -0.449 18.522 19.000 -0.048 0.000 0.818 54 A HN 0.530 nan 8.150 nan 0.000 0.445 55 I N -2.209 118.358 120.570 -0.004 0.000 2.252 55 I HA -0.193 3.978 4.170 0.000 0.000 0.245 55 I C 2.316 178.461 176.117 0.047 0.000 1.102 55 I CA 1.404 62.712 61.300 0.014 0.000 1.385 55 I CB -0.319 37.679 38.000 -0.004 0.000 1.064 55 I HN 0.444 nan 8.210 nan 0.000 0.414 56 F N 1.804 121.681 119.950 -0.121 0.000 2.075 56 F HA -0.328 4.199 4.527 0.000 0.000 0.297 56 F C 2.589 178.341 175.800 -0.079 0.000 1.113 56 F CA 2.203 60.108 58.000 -0.158 0.000 1.218 56 F CB -0.656 38.146 39.000 -0.330 0.000 0.984 56 F HN 0.053 nan 8.300 nan 0.000 0.472 57 D N -1.508 118.972 120.400 0.134 0.000 2.133 57 D HA -0.355 4.285 4.640 0.000 0.000 0.192 57 D C 2.230 178.509 176.300 -0.037 0.000 1.001 57 D CA 2.010 56.038 54.000 0.048 0.000 0.844 57 D CB -0.763 40.081 40.800 0.072 0.000 0.944 57 D HN 0.665 nan 8.370 nan 0.000 0.447 58 H N -0.600 118.407 119.070 -0.105 0.000 2.293 58 H HA 0.060 4.616 4.556 0.000 0.000 0.300 58 H C 2.210 177.450 175.328 -0.146 0.000 1.082 58 H CA 2.280 58.258 56.048 -0.117 0.000 1.308 58 H CB -0.318 29.377 29.762 -0.112 0.000 1.375 58 H HN 0.390 nan 8.280 nan 0.000 0.495 59 I N -1.157 119.311 120.570 -0.169 0.000 2.339 59 I HA -0.144 4.026 4.170 0.000 0.000 0.245 59 I C 2.162 178.104 176.117 -0.292 0.000 1.096 59 I CA 0.675 61.843 61.300 -0.221 0.000 1.408 59 I CB 0.076 38.022 38.000 -0.090 0.000 1.092 59 I HN 0.136 nan 8.210 nan 0.000 0.423 60 V N 0.706 120.344 119.914 -0.460 0.000 2.331 60 V HA -0.103 4.017 4.120 0.000 0.000 0.242 60 V C 2.446 178.327 176.094 -0.354 0.000 1.034 60 V CA 1.569 63.545 62.300 -0.540 0.000 1.027 60 V CB -0.565 30.557 31.823 -1.168 0.000 0.667 60 V HN 0.294 nan 8.190 nan 0.000 0.457 61 R N -0.208 120.098 120.500 -0.324 0.000 2.119 61 R HA -0.012 4.329 4.340 0.000 0.000 0.222 61 R C 2.235 178.458 176.300 -0.129 0.000 1.088 61 R CA 0.776 56.783 56.100 -0.155 0.000 0.984 61 R CB -0.051 30.206 30.300 -0.072 0.000 0.884 61 R HN 0.300 nan 8.270 nan 0.000 0.447 62 R N -0.063 120.336 120.500 -0.169 0.000 2.397 62 R HA 0.134 4.474 4.340 0.000 0.000 0.241 62 R C 0.150 176.332 176.300 -0.197 0.000 0.914 62 R CA 0.079 56.081 56.100 -0.164 0.000 1.071 62 R CB -0.940 29.259 30.300 -0.168 0.000 1.116 62 R HN 0.443 nan 8.270 nan 0.000 0.524 63 N N 0.793 119.371 118.700 -0.204 0.000 2.740 63 N HA -0.189 4.551 4.740 0.000 0.000 0.248 63 N C -0.433 174.959 175.510 -0.197 0.000 1.062 63 N CA 0.519 53.465 53.050 -0.173 0.000 0.704 63 N CB -0.362 38.057 38.487 -0.114 0.000 0.968 63 N HN 0.239 nan 8.380 nan 0.000 0.547 64 R N -0.745 119.562 120.500 -0.321 0.000 2.810 64 R HA 0.753 5.093 4.340 0.000 0.000 0.245 64 R C 1.168 177.339 176.300 -0.216 0.000 1.168 64 R CA -0.042 55.838 56.100 -0.366 0.000 1.096 64 R CB 0.251 30.023 30.300 -0.881 0.000 1.259 64 R HN 0.174 nan 8.270 nan 0.000 0.518 65 G N -1.477 107.256 108.800 -0.112 0.000 2.890 65 G HA2 0.651 4.611 3.960 0.000 0.000 0.189 65 G HA3 0.651 4.611 3.960 0.000 0.000 0.189 65 G C -0.661 174.249 174.900 0.017 0.000 1.342 65 G CA -0.182 44.907 45.100 -0.019 0.000 1.026 65 G HN 0.646 nan 8.290 nan 0.000 0.579 66 G N -2.337 106.416 108.800 -0.078 0.000 2.451 66 G HA2 0.474 4.434 3.960 0.000 0.000 0.292 66 G HA3 0.474 4.434 3.960 0.000 0.000 0.292 66 G C -1.196 173.479 174.900 -0.376 0.000 1.427 66 G CA -0.224 44.755 45.100 -0.201 0.000 0.792 66 G HN 0.994 nan 8.290 nan 0.000 0.498 67 W N -0.689 120.261 121.300 -0.584 0.000 2.181 67 W HA 0.511 5.171 4.660 0.000 0.000 0.415 67 W C 1.716 178.021 176.519 -0.356 0.000 1.689 67 W CA -0.989 55.844 57.345 -0.852 0.000 1.859 67 W CB -0.835 28.124 29.460 -0.836 0.000 1.425 67 W HN 1.009 nan 8.180 nan 0.000 0.713 68 C N -0.046 119.313 119.300 0.098 0.000 2.398 68 C HA -0.233 4.227 4.460 0.000 0.000 0.276 68 C C 2.341 177.243 174.990 -0.146 0.000 1.222 68 C CA 1.406 60.454 59.018 0.051 0.000 1.746 68 C CB -1.645 26.158 27.740 0.106 0.000 2.039 68 C HN 0.669 nan 8.230 nan 0.000 0.470 69 L N 0.602 121.657 121.223 -0.281 0.000 2.353 69 L HA -0.152 4.188 4.340 0.000 0.000 0.220 69 L C 2.868 179.682 176.870 -0.092 0.000 1.133 69 L CA 1.596 56.247 54.840 -0.314 0.000 0.798 69 L CB -0.760 41.084 42.059 -0.358 0.000 0.922 69 L HN 0.594 nan 8.230 nan 0.000 0.445 70 Q N -0.679 119.162 119.800 0.070 0.000 2.389 70 Q HA -0.056 4.285 4.340 0.000 0.000 0.201 70 Q C 2.364 178.387 176.000 0.038 0.000 0.956 70 Q CA 0.983 56.813 55.803 0.046 0.000 0.871 70 Q CB -0.034 28.727 28.738 0.038 0.000 0.990 70 Q HN 0.436 nan 8.270 nan 0.000 0.554 71 V N -0.073 119.875 119.914 0.057 0.000 2.490 71 V HA -0.163 3.957 4.120 0.000 0.000 0.250 71 V C 1.420 177.569 176.094 0.092 0.000 1.061 71 V CA 1.803 64.158 62.300 0.091 0.000 1.064 71 V CB -0.532 31.366 31.823 0.123 0.000 0.670 71 V HN 0.242 nan 8.190 nan 0.000 0.461 72 N N 0.207 118.927 118.700 0.033 0.000 2.376 72 N HA -0.075 4.665 4.740 0.000 0.000 0.177 72 N C 1.905 177.425 175.510 0.016 0.000 1.024 72 N CA 1.522 54.574 53.050 0.003 0.000 0.893 72 N CB -0.179 38.249 38.487 -0.099 0.000 0.980 72 N HN 0.763 nan 8.380 nan 0.000 0.439 73 Q N 0.246 120.035 119.800 -0.018 0.000 2.123 73 Q HA -0.043 4.297 4.340 0.000 0.000 0.199 73 Q C 1.917 178.018 176.000 0.168 0.000 0.966 73 Q CA 0.697 56.513 55.803 0.021 0.000 0.845 73 Q CB 0.038 28.740 28.738 -0.059 0.000 0.907 73 Q HN 0.159 nan 8.270 nan 0.000 0.439 74 L N 0.579 121.888 121.223 0.144 0.000 1.994 74 L HA -0.162 4.178 4.340 0.000 0.000 0.208 74 L C 2.156 179.155 176.870 0.215 0.000 1.071 74 L CA 1.466 56.433 54.840 0.211 0.000 0.745 74 L CB -0.772 41.407 42.059 0.201 0.000 0.892 74 L HN 0.376 nan 8.230 nan 0.000 0.431 75 L N -1.311 120.008 121.223 0.160 0.000 2.042 75 L HA -0.254 4.086 4.340 0.000 0.000 0.210 75 L C 2.394 179.286 176.870 0.037 0.000 1.076 75 L CA 2.005 56.893 54.840 0.080 0.000 0.749 75 L CB -1.119 41.001 42.059 0.102 0.000 0.893 75 L HN 0.506 nan 8.230 nan 0.000 0.432 76 Y N -1.136 119.161 120.300 -0.005 0.000 2.114 76 Y HA -0.349 4.201 4.550 0.000 0.000 0.282 76 Y C 2.369 178.272 175.900 0.005 0.000 1.165 76 Y CA 2.351 60.445 58.100 -0.010 0.000 1.148 76 Y CB -0.879 37.581 38.460 0.000 0.000 0.972 76 Y HN 0.444 nan 8.280 nan 0.000 0.504 77 W N 1.021 122.303 121.300 -0.030 0.000 2.335 77 W HA -0.236 4.424 4.660 0.000 0.000 0.311 77 W C 2.386 178.742 176.519 -0.272 0.000 1.213 77 W CA 2.840 60.101 57.345 -0.139 0.000 1.274 77 W CB -0.806 28.626 29.460 -0.047 0.000 1.148 77 W HN 0.147 nan 8.180 nan 0.000 0.498 78 A N 0.419 122.885 122.820 -0.591 0.000 1.902 78 A HA -0.150 4.170 4.320 0.000 0.000 0.217 78 A C 2.131 179.377 177.584 -0.562 0.000 1.181 78 A CA 1.840 53.270 52.037 -1.011 0.000 0.623 78 A CB -1.037 17.202 19.000 -1.268 0.000 0.818 78 A HN 0.424 nan 8.150 nan 0.000 0.443 79 L N -0.158 120.861 121.223 -0.341 0.000 2.056 79 L HA -0.140 4.200 4.340 0.000 0.000 0.207 79 L C 2.951 179.757 176.870 -0.106 0.000 1.078 79 L CA 1.776 56.544 54.840 -0.121 0.000 0.749 79 L CB -0.942 41.014 42.059 -0.171 0.000 0.901 79 L HN 0.617 nan 8.230 nan 0.000 0.433 80 T N -4.606 109.744 114.554 -0.339 0.000 2.904 80 T HA -0.132 4.218 4.350 0.000 0.000 0.267 80 T C 1.824 176.348 174.700 -0.294 0.000 1.059 80 T CA 1.460 63.363 62.100 -0.328 0.000 1.137 80 T CB -0.572 67.990 68.868 -0.509 0.000 0.879 80 T HN 0.153 nan 8.240 nan 0.000 0.467 81 T N 3.246 117.534 114.554 -0.443 0.000 2.674 81 T HA -0.008 4.342 4.350 0.000 0.000 0.265 81 T C 1.961 176.518 174.700 -0.238 0.000 1.039 81 T CA 1.743 63.584 62.100 -0.432 0.000 1.150 81 T CB -0.550 67.836 68.868 -0.803 0.000 0.864 81 T HN 0.730 nan 8.240 nan 0.000 0.427 82 I N -1.284 119.185 120.570 -0.168 0.000 2.676 82 I HA 0.265 4.435 4.170 0.000 0.000 0.259 82 I C 1.698 177.741 176.117 -0.123 0.000 1.194 82 I CA 1.095 62.359 61.300 -0.061 0.000 1.473 82 I CB -0.287 37.767 38.000 0.090 0.000 1.096 82 I HN 0.414 nan 8.210 nan 0.000 0.443 83 G N 0.293 109.014 108.800 -0.132 0.000 2.370 83 G HA2 -0.121 3.840 3.960 0.000 0.000 0.174 83 G HA3 -0.121 3.840 3.960 0.000 0.000 0.174 83 G C -0.047 174.751 174.900 -0.171 0.000 1.002 83 G CA -0.581 44.416 45.100 -0.171 0.000 0.730 83 G HN 0.249 nan 8.290 nan 0.000 0.497 84 F N 1.992 121.881 119.950 -0.101 0.000 2.563 84 F HA 0.360 4.888 4.527 0.000 0.000 0.363 84 F C 1.219 176.969 175.800 -0.083 0.000 1.123 84 F CA 0.410 58.363 58.000 -0.078 0.000 1.307 84 F CB 0.781 39.734 39.000 -0.079 0.000 1.115 84 F HN 0.116 nan 8.300 nan 0.000 0.592 85 Q N 2.900 122.796 119.800 0.159 0.000 2.307 85 Q HA 0.207 4.547 4.340 0.000 0.000 0.261 85 Q C -1.164 174.895 176.000 0.098 0.000 1.051 85 Q CA 0.029 55.886 55.803 0.090 0.000 0.911 85 Q CB 0.333 29.119 28.738 0.080 0.000 1.227 85 Q HN 0.714 nan 8.270 nan 0.000 0.418 86 T N 3.245 117.830 114.554 0.052 0.000 2.861 86 T HA 0.501 4.851 4.350 0.000 0.000 0.287 86 T C -0.903 173.912 174.700 0.192 0.000 1.003 86 T CA -0.536 61.601 62.100 0.060 0.000 0.977 86 T CB 1.908 70.717 68.868 -0.097 0.000 0.996 86 T HN 0.443 nan 8.240 nan 0.000 0.448 87 T N 3.082 117.762 114.554 0.210 0.000 2.916 87 T HA 0.475 4.825 4.350 0.000 0.000 0.298 87 T C -0.269 174.510 174.700 0.133 0.000 1.031 87 T CA -0.741 61.483 62.100 0.207 0.000 0.993 87 T CB 1.261 70.198 68.868 0.115 0.000 1.045 87 T HN 0.467 nan 8.240 nan 0.000 0.454 88 M N 3.446 123.069 119.600 0.037 0.000 2.185 88 M HA 0.453 4.933 4.480 0.000 0.000 0.357 88 M C -0.688 175.624 176.300 0.019 0.000 1.260 88 M CA -0.215 55.050 55.300 -0.057 0.000 1.124 88 M CB 0.403 32.894 32.600 -0.182 0.000 1.600 88 M HN 0.292 nan 8.290 nan 0.000 0.467 89 L N 1.469 122.696 121.223 0.006 0.000 2.319 89 L HA 0.816 5.156 4.340 0.000 0.000 0.267 89 L C 0.368 177.312 176.870 0.123 0.000 1.011 89 L CA -1.004 53.877 54.840 0.067 0.000 0.818 89 L CB 2.008 44.087 42.059 0.034 0.000 1.316 89 L HN 0.749 nan 8.230 nan 0.000 0.432 90 G N -0.145 108.767 108.800 0.186 0.000 2.343 90 G HA2 0.624 4.584 3.960 0.000 0.000 0.319 90 G HA3 0.624 4.584 3.960 0.000 0.000 0.319 90 G C -0.495 174.515 174.900 0.183 0.000 1.126 90 G CA -0.301 44.914 45.100 0.192 0.000 0.889 90 G HN 0.748 nan 8.290 nan 0.000 0.457 91 G N -0.410 108.449 108.800 0.098 0.000 2.685 91 G HA2 0.633 4.593 3.960 0.000 0.000 0.298 91 G HA3 0.633 4.593 3.960 0.000 0.000 0.298 91 G C -1.770 173.128 174.900 -0.003 0.000 1.277 91 G CA -0.840 44.395 45.100 0.224 0.000 0.986 91 G HN 0.513 nan 8.290 nan 0.000 0.487 92 Y N -0.548 119.930 120.300 0.297 0.000 2.329 92 Y HA 0.420 4.971 4.550 0.000 0.000 0.328 92 Y C -0.554 175.620 175.900 0.456 0.000 0.992 92 Y CA -0.716 57.576 58.100 0.321 0.000 1.151 92 Y CB 2.054 40.650 38.460 0.228 0.000 1.150 92 Y HN 0.428 nan 8.280 nan 0.000 0.450 93 F N 2.767 122.944 119.950 0.378 0.000 2.429 93 F HA 0.178 4.705 4.527 0.000 0.000 0.348 93 F C 0.223 176.236 175.800 0.356 0.000 1.109 93 F CA -0.503 57.708 58.000 0.351 0.000 1.232 93 F CB 0.355 39.448 39.000 0.155 0.000 1.157 93 F HN 0.451 nan 8.300 nan 0.000 0.564 94 Y N 4.910 125.257 120.300 0.078 0.000 2.497 94 Y HA 0.330 4.880 4.550 0.000 0.000 0.334 94 Y C -0.191 175.723 175.900 0.024 0.000 1.199 94 Y CA -0.452 57.514 58.100 -0.224 0.000 1.425 94 Y CB 0.292 38.489 38.460 -0.439 0.000 1.291 94 Y HN 0.354 nan 8.280 nan 0.000 0.562 95 I N 9.179 129.323 120.570 -0.710 0.000 2.555 95 I HA 0.213 4.383 4.170 0.000 0.000 0.275 95 I C -2.020 173.700 176.117 -0.661 0.000 1.082 95 I CA -1.823 59.213 61.300 -0.440 0.000 1.167 95 I CB 1.343 39.201 38.000 -0.236 0.000 1.312 95 I HN 0.533 nan 8.210 nan 0.000 0.493 96 P HA -0.106 nan 4.420 nan 0.000 0.216 96 P C -1.316 175.896 177.300 -0.147 0.000 1.153 96 P CA 1.674 64.647 63.100 -0.212 0.000 0.858 96 P CB -0.763 30.959 31.700 0.036 0.000 0.789 97 P HA -0.141 nan 4.420 nan 0.000 0.217 97 P C 1.224 178.479 177.300 -0.075 0.000 1.148 97 P CA 1.460 64.516 63.100 -0.074 0.000 0.834 97 P CB -0.415 31.243 31.700 -0.070 0.000 0.783 98 V N -5.884 113.956 119.914 -0.123 0.000 3.528 98 V HA 0.366 4.486 4.120 0.000 0.000 0.294 98 V C 0.618 176.649 176.094 -0.105 0.000 1.404 98 V CA 0.131 62.377 62.300 -0.090 0.000 1.065 98 V CB -1.179 30.604 31.823 -0.068 0.000 0.904 98 V HN 0.060 nan 8.190 nan 0.000 0.435 99 N N 1.567 120.158 118.700 -0.181 0.000 2.727 99 N HA -0.240 4.500 4.740 0.000 0.000 0.249 99 N C -0.292 175.173 175.510 -0.076 0.000 1.048 99 N CA 1.387 54.376 53.050 -0.100 0.000 0.714 99 N CB -1.248 37.281 38.487 0.070 0.000 0.959 99 N HN 0.875 nan 8.380 nan 0.000 0.544 100 K N -0.025 120.203 120.400 -0.287 0.000 2.482 100 K HA 0.348 4.668 4.320 0.000 0.000 0.257 100 K C -0.751 175.743 176.600 -0.177 0.000 0.969 100 K CA -0.731 55.514 56.287 -0.070 0.000 0.842 100 K CB 1.090 33.600 32.500 0.016 0.000 1.359 100 K HN 0.033 nan 8.250 nan 0.000 0.441 101 Y N 0.826 121.230 120.300 0.172 0.000 2.301 101 Y HA 0.077 4.627 4.550 0.000 0.000 0.325 101 Y C 1.062 177.069 175.900 0.178 0.000 1.203 101 Y CA -0.338 57.897 58.100 0.225 0.000 1.255 101 Y CB 1.164 39.793 38.460 0.281 0.000 1.232 101 Y HN 0.555 nan 8.280 nan 0.000 0.501 102 S N -0.008 115.924 115.700 0.386 0.000 2.558 102 S HA -0.035 4.436 4.470 0.000 0.000 0.288 102 S C 0.899 175.710 174.600 0.352 0.000 1.318 102 S CA -0.187 58.200 58.200 0.312 0.000 1.056 102 S CB 0.916 64.299 63.200 0.305 0.000 0.853 102 S HN 0.798 nan 8.310 nan 0.000 0.505 103 T N 3.000 117.694 114.554 0.234 0.000 2.746 103 T HA 0.103 4.453 4.350 0.000 0.000 0.267 103 T C 1.136 175.984 174.700 0.248 0.000 1.039 103 T CA 1.340 63.558 62.100 0.198 0.000 1.142 103 T CB -0.792 68.141 68.868 0.108 0.000 0.866 103 T HN 0.929 nan 8.240 nan 0.000 0.444 104 G N 0.717 109.591 108.800 0.124 0.000 2.444 104 G HA2 0.467 4.427 3.960 0.000 0.000 0.268 104 G HA3 0.467 4.427 3.960 0.000 0.000 0.268 104 G C -0.272 174.530 174.900 -0.163 0.000 1.203 104 G CA -0.683 44.382 45.100 -0.058 0.000 0.835 104 G HN 0.383 nan 8.290 nan 0.000 0.543 105 M N 4.101 123.447 119.600 -0.424 0.000 3.237 105 M HA 0.147 4.627 4.480 0.000 0.000 0.266 105 M C 1.198 177.316 176.300 -0.303 0.000 1.456 105 M CA -0.478 54.325 55.300 -0.829 0.000 1.593 105 M CB 0.075 32.233 32.600 -0.736 0.000 1.129 105 M HN 0.376 nan 8.290 nan 0.000 0.547 106 V N -0.236 119.586 119.914 -0.153 0.000 3.623 106 V HA 0.131 4.251 4.120 0.000 0.000 0.271 106 V C 0.188 176.311 176.094 0.049 0.000 1.248 106 V CA 0.482 62.775 62.300 -0.012 0.000 1.156 106 V CB -1.086 30.769 31.823 0.053 0.000 0.870 106 V HN 0.768 nan 8.190 nan 0.000 0.453 107 H N 0.378 119.430 119.070 -0.029 0.000 2.538 107 H HA 0.720 5.276 4.556 0.000 0.000 0.353 107 H C -1.050 174.211 175.328 -0.111 0.000 1.109 107 H CA -1.176 54.827 56.048 -0.075 0.000 1.192 107 H CB 1.794 31.558 29.762 0.003 0.000 1.555 107 H HN 0.284 nan 8.280 nan 0.000 0.518 108 L N 6.818 127.566 121.223 -0.793 0.000 2.296 108 L HA 0.526 4.866 4.340 0.000 0.000 0.286 108 L C -1.522 174.836 176.870 -0.854 0.000 1.023 108 L CA -0.433 53.903 54.840 -0.839 0.000 0.812 108 L CB 0.433 41.879 42.059 -1.023 0.000 1.223 108 L HN 0.691 nan 8.230 nan 0.000 0.421 109 L N 2.789 123.682 121.223 -0.549 0.000 2.322 109 L HA 0.784 5.124 4.340 0.000 0.000 0.252 109 L C -1.516 175.219 176.870 -0.224 0.000 1.055 109 L CA -1.028 53.580 54.840 -0.386 0.000 0.849 109 L CB 1.850 43.684 42.059 -0.374 0.000 1.446 109 L HN 0.490 nan 8.230 nan 0.000 0.416 110 L N 0.638 121.774 121.223 -0.144 0.000 2.341 110 L HA 0.631 4.971 4.340 0.000 0.000 0.267 110 L C -0.742 176.087 176.870 -0.067 0.000 1.009 110 L CA -0.478 54.327 54.840 -0.059 0.000 0.819 110 L CB 1.953 44.017 42.059 0.008 0.000 1.323 110 L HN 0.714 nan 8.230 nan 0.000 0.425 111 Q N 1.492 121.283 119.800 -0.015 0.000 2.325 111 Q HA 0.570 4.910 4.340 0.000 0.000 0.270 111 Q C -1.835 174.187 176.000 0.037 0.000 1.020 111 Q CA -0.564 55.235 55.803 -0.007 0.000 0.785 111 Q CB 2.378 31.111 28.738 -0.008 0.000 1.259 111 Q HN 0.482 nan 8.270 nan 0.000 0.452 112 V N 3.303 123.250 119.914 0.054 0.000 2.435 112 V HA 0.469 4.589 4.120 0.000 0.000 0.290 112 V C -0.307 175.894 176.094 0.178 0.000 1.030 112 V CA -0.488 61.867 62.300 0.091 0.000 0.881 112 V CB 1.885 33.705 31.823 -0.004 0.000 0.983 112 V HN 0.834 nan 8.190 nan 0.000 0.445 113 T N 6.345 120.998 114.554 0.166 0.000 2.770 113 T HA 0.672 5.023 4.350 0.000 0.000 0.283 113 T C -0.363 174.461 174.700 0.207 0.000 0.988 113 T CA -0.082 62.112 62.100 0.157 0.000 0.957 113 T CB 0.753 69.672 68.868 0.086 0.000 0.930 113 T HN 0.405 nan 8.240 nan 0.000 0.443 114 I N 2.960 123.685 120.570 0.257 0.000 2.411 114 I HA 0.254 4.425 4.170 0.000 0.000 0.284 114 I C -0.413 175.803 176.117 0.164 0.000 1.012 114 I CA -0.672 60.765 61.300 0.228 0.000 1.119 114 I CB 1.328 39.501 38.000 0.288 0.000 1.261 114 I HN 0.587 nan 8.210 nan 0.000 0.448 115 D N 5.561 126.020 120.400 0.100 0.000 2.689 115 D HA -0.203 4.437 4.640 0.000 0.000 0.237 115 D C 1.181 177.518 176.300 0.061 0.000 1.148 115 D CA 1.567 55.608 54.000 0.068 0.000 0.656 115 D CB -0.838 40.002 40.800 0.067 0.000 1.050 115 D HN 1.146 nan 8.370 nan 0.000 0.426 116 G N -0.540 108.292 108.800 0.054 0.000 2.267 116 G HA2 -0.386 3.574 3.960 0.000 0.000 0.257 116 G HA3 -0.386 3.574 3.960 0.000 0.000 0.257 116 G C 0.482 175.386 174.900 0.006 0.000 0.998 116 G CA 0.488 45.606 45.100 0.030 0.000 0.620 116 G HN 0.516 nan 8.290 nan 0.000 0.529 117 R N 0.612 121.121 120.500 0.016 0.000 2.441 117 R HA 0.423 4.763 4.340 0.000 0.000 0.284 117 R C -0.643 175.535 176.300 -0.202 0.000 1.070 117 R CA -0.537 55.506 56.100 -0.096 0.000 1.047 117 R CB 0.393 30.663 30.300 -0.051 0.000 1.016 117 R HN 0.162 nan 8.270 nan 0.000 0.477 118 N N 2.094 120.548 118.700 -0.409 0.000 2.408 118 N HA 0.259 4.999 4.740 0.000 0.000 0.280 118 N C -1.417 173.703 175.510 -0.650 0.000 1.002 118 N CA -0.236 52.596 53.050 -0.364 0.000 0.907 118 N CB 1.171 39.508 38.487 -0.249 0.000 1.161 118 N HN 0.364 nan 8.380 nan 0.000 0.488 119 Y N 1.301 121.572 120.300 -0.048 0.000 2.425 119 Y HA 0.465 5.015 4.550 0.000 0.000 0.344 119 Y C 0.181 176.030 175.900 -0.086 0.000 0.969 119 Y CA -0.934 57.130 58.100 -0.060 0.000 1.052 119 Y CB 1.649 40.078 38.460 -0.052 0.000 1.215 119 Y HN 0.251 nan 8.280 nan 0.000 0.451 120 I N 4.375 124.962 120.570 0.029 0.000 2.342 120 I HA 0.319 4.489 4.170 0.000 0.000 0.291 120 I C -0.474 175.625 176.117 -0.030 0.000 1.010 120 I CA -0.689 60.578 61.300 -0.055 0.000 1.308 120 I CB 0.988 38.920 38.000 -0.113 0.000 1.400 120 I HN 0.295 nan 8.210 nan 0.000 0.488 121 V N 5.684 125.570 119.914 -0.047 0.000 2.483 121 V HA 0.424 4.544 4.120 0.000 0.000 0.297 121 V C -0.718 175.364 176.094 -0.019 0.000 1.027 121 V CA -0.492 61.786 62.300 -0.036 0.000 0.855 121 V CB 2.241 34.031 31.823 -0.056 0.000 0.995 121 V HN 0.683 nan 8.190 nan 0.000 0.424 122 D N 3.799 124.214 120.400 0.026 0.000 2.616 122 D HA 0.575 5.215 4.640 0.000 0.000 0.238 122 D C 0.184 176.570 176.300 0.143 0.000 1.354 122 D CA -0.184 53.872 54.000 0.094 0.000 0.970 122 D CB 2.203 43.124 40.800 0.201 0.000 1.369 122 D HN 0.564 nan 8.370 nan 0.000 0.585 123 A N 2.420 125.329 122.820 0.150 0.000 2.415 123 A HA 0.536 4.856 4.320 0.000 0.000 0.248 123 A C 1.123 178.878 177.584 0.285 0.000 1.299 123 A CA 0.335 52.488 52.037 0.192 0.000 0.899 123 A CB 0.191 19.285 19.000 0.157 0.000 0.997 123 A HN 0.496 nan 8.150 nan 0.000 0.506 124 G N -1.386 107.624 108.800 0.350 0.000 4.658 124 G HA2 0.306 4.266 3.960 0.000 0.000 0.279 124 G HA3 0.306 4.266 3.960 0.000 0.000 0.279 124 G C 0.580 175.848 174.900 0.614 0.000 0.997 124 G CA 0.642 46.056 45.100 0.523 0.000 0.765 124 G HN 0.219 nan 8.290 nan 0.000 0.442 125 S N 0.107 116.082 115.700 0.459 0.000 2.470 125 S HA 0.422 4.892 4.470 0.000 0.000 0.225 125 S C 1.359 176.024 174.600 0.109 0.000 1.006 125 S CA 0.626 59.070 58.200 0.407 0.000 0.934 125 S CB 0.144 63.607 63.200 0.438 0.000 0.778 125 S HN 1.653 nan 8.310 nan 0.000 0.517 126 G N 2.016 110.776 108.800 -0.066 0.000 2.777 126 G HA2 0.061 4.021 3.960 0.000 0.000 0.686 126 G HA3 0.061 4.021 3.960 0.000 0.000 0.686 126 G C 0.199 175.172 174.900 0.123 0.000 1.177 126 G CA -0.130 44.786 45.100 -0.306 0.000 0.775 126 G HN 1.291 nan 8.290 nan 0.000 0.613 127 S N -0.538 115.318 115.700 0.260 0.000 3.917 127 S HA -0.289 4.181 4.470 0.000 0.000 0.601 127 S C 2.089 176.855 174.600 0.277 0.000 2.206 127 S CA 2.675 61.042 58.200 0.279 0.000 4.167 127 S CB -1.411 61.991 63.200 0.335 0.000 0.372 127 S HN 2.774 nan 8.310 nan 0.000 0.766 128 S N 0.243 116.088 115.700 0.241 0.000 2.701 128 S HA 0.376 4.846 4.470 0.000 0.000 0.220 128 S C 1.154 175.890 174.600 0.227 0.000 0.954 128 S CA 0.499 58.869 58.200 0.285 0.000 0.936 128 S CB -0.293 63.049 63.200 0.238 0.000 0.777 128 S HN 0.750 nan 8.310 nan 0.000 0.518 129 S N 0.894 116.744 115.700 0.249 0.000 2.575 129 S HA 0.187 4.657 4.470 0.000 0.000 0.215 129 S C 0.526 175.367 174.600 0.402 0.000 0.966 129 S CA -0.207 58.160 58.200 0.278 0.000 0.911 129 S CB -0.021 63.340 63.200 0.269 0.000 0.780 129 S HN 0.616 nan 8.310 nan 0.000 0.514 130 Q N 2.955 122.995 119.800 0.399 0.000 2.294 130 Q HA 0.341 4.681 4.340 0.000 0.000 0.257 130 Q C 0.008 176.294 176.000 0.476 0.000 0.955 130 Q CA -0.363 55.686 55.803 0.410 0.000 0.936 130 Q CB 0.411 29.403 28.738 0.422 0.000 1.188 130 Q HN 0.472 nan 8.270 nan 0.000 0.420 131 M N 2.121 121.839 119.600 0.198 0.000 2.245 131 M HA 0.148 4.628 4.480 0.000 0.000 0.344 131 M C -0.683 175.840 176.300 0.373 0.000 1.170 131 M CA 0.197 55.481 55.300 -0.026 0.000 1.135 131 M CB 0.670 32.973 32.600 -0.494 0.000 1.574 131 M HN 0.604 nan 8.290 nan 0.000 0.452 132 W N 1.478 122.822 121.300 0.074 0.000 2.588 132 W HA 0.203 4.863 4.660 0.000 0.000 0.277 132 W C 0.230 176.760 176.519 0.019 0.000 1.221 132 W CA 0.231 57.611 57.345 0.059 0.000 1.355 132 W CB -0.183 29.319 29.460 0.069 0.000 1.083 132 W HN 0.590 nan 8.180 nan 0.000 0.581 133 Q N -0.770 119.162 119.800 0.220 0.000 2.387 133 Q HA 0.377 4.718 4.340 0.000 0.000 0.273 133 Q C -2.364 173.648 176.000 0.021 0.000 1.089 133 Q CA -2.245 53.618 55.803 0.100 0.000 0.824 133 Q CB 1.528 30.331 28.738 0.107 0.000 1.367 133 Q HN -0.353 nan 8.270 nan 0.000 0.443 134 P HA -0.027 nan 4.420 nan 0.000 0.269 134 P C -0.994 176.339 177.300 0.055 0.000 1.211 134 P CA 0.245 63.344 63.100 -0.001 0.000 0.781 134 P CB 0.474 32.153 31.700 -0.035 0.000 0.877 135 L N 1.256 122.515 121.223 0.060 0.000 2.313 135 L HA 0.372 4.712 4.340 0.000 0.000 0.283 135 L C 0.784 177.725 176.870 0.118 0.000 1.013 135 L CA -0.703 54.178 54.840 0.068 0.000 0.816 135 L CB 1.351 43.398 42.059 -0.020 0.000 1.236 135 L HN 0.367 nan 8.230 nan 0.000 0.419 136 E N 2.025 122.296 120.200 0.118 0.000 2.373 136 E HA 0.092 4.442 4.350 0.000 0.000 0.267 136 E C -0.492 176.049 176.600 -0.098 0.000 1.032 136 E CA -0.700 55.654 56.400 -0.077 0.000 0.889 136 E CB 1.235 30.883 29.700 -0.086 0.000 0.984 136 E HN 0.377 nan 8.360 nan 0.000 0.425 137 L N 6.867 127.956 121.223 -0.224 0.000 2.382 137 L HA 0.230 4.570 4.340 0.000 0.000 0.259 137 L C -1.011 175.787 176.870 -0.121 0.000 1.291 137 L CA 0.713 55.385 54.840 -0.281 0.000 1.176 137 L CB -0.410 41.373 42.059 -0.461 0.000 1.373 137 L HN 0.407 nan 8.230 nan 0.000 0.426 138 I N 1.788 122.390 120.570 0.053 0.000 2.468 138 I HA 0.183 4.353 4.170 0.000 0.000 0.284 138 I C 0.168 176.444 176.117 0.264 0.000 1.038 138 I CA -0.449 60.945 61.300 0.156 0.000 1.083 138 I CB 1.751 39.801 38.000 0.082 0.000 1.223 138 I HN 0.226 nan 8.210 nan 0.000 0.443 139 S N 4.151 120.072 115.700 0.368 0.000 2.533 139 S HA 0.360 4.830 4.470 0.000 0.000 0.282 139 S C 1.217 175.892 174.600 0.125 0.000 1.304 139 S CA 1.102 59.454 58.200 0.254 0.000 1.063 139 S CB 0.415 63.648 63.200 0.055 0.000 0.881 139 S HN 1.102 nan 8.310 nan 0.000 0.493 140 G N 3.562 112.421 108.800 0.100 0.000 2.179 140 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 140 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 140 G C 0.034 174.971 174.900 0.061 0.000 0.977 140 G CA 0.557 45.690 45.100 0.056 0.000 0.641 140 G HN 0.793 nan 8.290 nan 0.000 0.533 141 K N 1.237 121.688 120.400 0.085 0.000 2.248 141 K HA 0.371 4.691 4.320 0.000 0.000 0.281 141 K C -0.573 176.075 176.600 0.080 0.000 1.054 141 K CA -0.738 55.593 56.287 0.075 0.000 0.903 141 K CB 0.309 32.857 32.500 0.080 0.000 1.077 141 K HN 0.052 nan 8.250 nan 0.000 0.474 142 D N 4.016 124.453 120.400 0.062 0.000 2.487 142 D HA -0.037 4.603 4.640 0.000 0.000 0.243 142 D C -0.314 176.030 176.300 0.072 0.000 1.154 142 D CA 0.760 54.796 54.000 0.059 0.000 0.876 142 D CB 0.780 41.602 40.800 0.036 0.000 1.161 142 D HN 0.445 nan 8.370 nan 0.000 0.478 143 Q N 2.691 122.549 119.800 0.097 0.000 2.788 143 Q HA 0.272 4.613 4.340 0.000 0.000 0.261 143 Q C -2.393 173.674 176.000 0.112 0.000 1.029 143 Q CA -1.719 54.156 55.803 0.120 0.000 0.848 143 Q CB 1.447 30.281 28.738 0.161 0.000 1.185 143 Q HN 0.142 nan 8.270 nan 0.000 0.482 144 P HA -0.038 nan 4.420 nan 0.000 0.267 144 P C -0.507 176.792 177.300 -0.002 0.000 1.205 144 P CA 0.568 63.659 63.100 -0.014 0.000 0.765 144 P CB 0.709 32.396 31.700 -0.021 0.000 0.828 145 Q N 0.933 120.685 119.800 -0.080 0.000 2.605 145 Q HA 0.287 4.627 4.340 0.000 0.000 0.296 145 Q C 0.837 176.648 176.000 -0.315 0.000 1.056 145 Q CA -1.003 54.742 55.803 -0.097 0.000 0.778 145 Q CB 1.476 30.240 28.738 0.044 0.000 1.497 145 Q HN -0.044 nan 8.270 nan 0.000 0.443 146 V N 1.291 120.958 119.914 -0.410 0.000 2.343 146 V HA -0.178 3.942 4.120 0.000 0.000 0.247 146 V C -1.214 174.197 176.094 -1.138 0.000 1.051 146 V CA 2.081 64.013 62.300 -0.614 0.000 1.036 146 V CB -1.129 30.408 31.823 -0.478 0.000 0.654 146 V HN 0.652 nan 8.190 nan 0.000 0.451 147 P HA -0.037 nan 4.420 nan 0.000 0.218 147 P C 0.278 176.866 177.300 -1.186 0.000 1.149 147 P CA 1.535 63.319 63.100 -2.193 0.000 0.817 147 P CB -0.094 30.691 31.700 -1.526 0.000 0.785 148 C N -5.189 113.601 119.300 -0.850 0.000 2.959 148 C HA 0.373 4.833 4.460 0.000 0.000 0.327 148 C C -1.039 173.602 174.990 -0.582 0.000 1.315 148 C CA -1.633 56.999 59.018 -0.644 0.000 1.216 148 C CB -0.021 27.294 27.740 -0.708 0.000 1.343 148 C HN -0.081 nan 8.230 nan 0.000 0.454 149 I N 1.877 122.197 120.570 -0.416 0.000 2.379 149 I HA 0.388 4.559 4.170 0.000 0.000 0.290 149 I C -0.303 175.611 176.117 -0.339 0.000 1.063 149 I CA 0.349 61.487 61.300 -0.270 0.000 1.351 149 I CB 0.197 38.114 38.000 -0.139 0.000 1.410 149 I HN 0.406 nan 8.210 nan 0.000 0.505 150 F N 5.557 125.471 119.950 -0.061 0.000 2.375 150 F HA 0.393 4.920 4.527 0.000 0.000 0.333 150 F C 0.436 176.240 175.800 0.007 0.000 1.104 150 F CA -0.372 57.610 58.000 -0.030 0.000 1.149 150 F CB 1.190 40.177 39.000 -0.022 0.000 1.190 150 F HN 0.391 nan 8.300 nan 0.000 0.533 151 C N 5.873 125.310 119.300 0.228 0.000 2.446 151 C HA 0.686 5.146 4.460 0.000 0.000 0.329 151 C C -0.925 174.178 174.990 0.189 0.000 1.166 151 C CA -0.927 58.189 59.018 0.163 0.000 1.341 151 C CB -0.383 27.419 27.740 0.102 0.000 1.970 151 C HN 0.758 nan 8.230 nan 0.000 0.452 152 L N 5.550 126.902 121.223 0.215 0.000 2.295 152 L HA 0.613 4.953 4.340 0.000 0.000 0.285 152 L C 0.212 177.253 176.870 0.285 0.000 1.035 152 L CA 0.250 55.271 54.840 0.301 0.000 0.806 152 L CB 2.015 44.294 42.059 0.367 0.000 1.214 152 L HN 0.696 nan 8.230 nan 0.000 0.426 153 T N 1.949 116.647 114.554 0.241 0.000 2.881 153 T HA 0.265 4.615 4.350 0.000 0.000 0.290 153 T C -0.774 173.860 174.700 -0.110 0.000 1.000 153 T CA -0.598 61.535 62.100 0.055 0.000 0.978 153 T CB 2.199 71.062 68.868 -0.008 0.000 0.997 153 T HN 0.410 nan 8.240 nan 0.000 0.443 154 E N 2.736 122.630 120.200 -0.511 0.000 2.191 154 E HA 0.309 4.659 4.350 0.000 0.000 0.278 154 E C -0.979 175.354 176.600 -0.445 0.000 0.972 154 E CA -0.418 55.426 56.400 -0.928 0.000 0.804 154 E CB 0.965 29.596 29.700 -1.783 0.000 1.110 154 E HN 0.680 nan 8.360 nan 0.000 0.394 155 E N 3.859 123.884 120.200 -0.292 0.000 2.274 155 E HA 0.292 4.642 4.350 0.000 0.000 0.269 155 E C -0.595 175.917 176.600 -0.146 0.000 0.891 155 E CA -0.695 55.597 56.400 -0.181 0.000 0.784 155 E CB 1.641 31.257 29.700 -0.141 0.000 1.225 155 E HN 0.537 nan 8.360 nan 0.000 0.412 156 R N 1.113 121.522 120.500 -0.151 0.000 3.641 156 R HA -0.262 4.078 4.340 0.000 0.000 0.286 156 R C 0.738 176.958 176.300 -0.133 0.000 1.153 156 R CA 0.712 56.743 56.100 -0.116 0.000 0.775 156 R CB -1.952 28.299 30.300 -0.081 0.000 1.215 156 R HN 1.101 nan 8.270 nan 0.000 0.474 157 G N -0.464 108.218 108.800 -0.198 0.000 2.143 157 G HA2 -0.311 3.649 3.960 0.000 0.000 0.249 157 G HA3 -0.311 3.649 3.960 0.000 0.000 0.249 157 G C 0.197 174.977 174.900 -0.200 0.000 0.981 157 G CA 0.374 45.369 45.100 -0.174 0.000 0.665 157 G HN 0.415 nan 8.290 nan 0.000 0.528 158 I N -0.559 119.831 120.570 -0.300 0.000 2.441 158 I HA 0.554 4.724 4.170 0.000 0.000 0.295 158 I C -0.073 175.686 176.117 -0.595 0.000 0.994 158 I CA -1.112 59.958 61.300 -0.384 0.000 1.144 158 I CB 1.145 38.901 38.000 -0.407 0.000 1.314 158 I HN 0.064 nan 8.210 nan 0.000 0.445 159 W N 5.141 126.026 121.300 -0.691 0.000 2.433 159 W HA 0.474 5.134 4.660 0.000 0.000 0.315 159 W C -0.920 175.114 176.519 -0.809 0.000 1.087 159 W CA -0.277 56.623 57.345 -0.741 0.000 1.205 159 W CB 0.901 29.626 29.460 -1.225 0.000 1.288 159 W HN 0.248 nan 8.180 nan 0.000 0.504 160 Y N 3.765 124.020 120.300 -0.075 0.000 2.341 160 Y HA 0.458 5.008 4.550 0.000 0.000 0.338 160 Y C -0.340 175.615 175.900 0.093 0.000 0.965 160 Y CA -1.217 56.878 58.100 -0.009 0.000 1.108 160 Y CB 1.350 39.771 38.460 -0.065 0.000 1.180 160 Y HN 0.117 nan 8.280 nan 0.000 0.458 161 L N 5.199 126.527 121.223 0.176 0.000 2.265 161 L HA 0.544 4.885 4.340 0.000 0.000 0.289 161 L C -1.105 175.770 176.870 0.007 0.000 1.033 161 L CA -0.133 54.730 54.840 0.038 0.000 0.814 161 L CB 0.166 42.043 42.059 -0.303 0.000 1.203 161 L HN 0.561 nan 8.230 nan 0.000 0.423 162 D N 3.124 123.573 120.400 0.082 0.000 2.450 162 D HA 0.530 5.170 4.640 0.000 0.000 0.238 162 D C -0.946 175.392 176.300 0.063 0.000 1.020 162 D CA -0.262 53.766 54.000 0.047 0.000 1.010 162 D CB 1.651 42.473 40.800 0.036 0.000 1.342 162 D HN 0.623 nan 8.370 nan 0.000 0.530 163 Q N -0.568 119.216 119.800 -0.027 0.000 2.421 163 Q HA 0.693 5.033 4.340 0.000 0.000 0.280 163 Q C -1.212 174.693 176.000 -0.157 0.000 1.085 163 Q CA -0.859 54.839 55.803 -0.175 0.000 0.807 163 Q CB 2.137 30.678 28.738 -0.328 0.000 1.405 163 Q HN 0.346 nan 8.270 nan 0.000 0.419 164 I N 2.246 122.682 120.570 -0.224 0.000 2.382 164 I HA 0.436 4.606 4.170 0.000 0.000 0.285 164 I C -0.385 175.562 176.117 -0.284 0.000 1.007 164 I CA -0.783 60.364 61.300 -0.254 0.000 1.142 164 I CB 1.364 39.249 38.000 -0.192 0.000 1.289 164 I HN 0.507 nan 8.210 nan 0.000 0.453 165 R N 5.341 125.685 120.500 -0.259 0.000 2.500 165 R HA 0.559 4.899 4.340 0.000 0.000 0.277 165 R C -0.127 176.082 176.300 -0.153 0.000 1.026 165 R CA -0.848 55.138 56.100 -0.190 0.000 1.058 165 R CB 1.229 31.459 30.300 -0.116 0.000 1.078 165 R HN 0.512 nan 8.270 nan 0.000 0.509 166 R N 0.607 121.050 120.500 -0.094 0.000 2.707 166 R HA 0.021 4.361 4.340 0.000 0.000 0.270 166 R C 0.266 176.561 176.300 -0.009 0.000 1.083 166 R CA -0.382 55.690 56.100 -0.047 0.000 1.182 166 R CB 0.276 30.575 30.300 -0.002 0.000 1.084 166 R HN 0.657 nan 8.270 nan 0.000 0.528 167 E N 0.755 120.961 120.200 0.011 0.000 2.425 167 E HA 0.009 4.359 4.350 0.000 0.000 0.258 167 E C -0.466 176.192 176.600 0.097 0.000 1.151 167 E CA -0.468 55.961 56.400 0.048 0.000 0.958 167 E CB 0.280 30.013 29.700 0.055 0.000 0.968 167 E HN 0.660 nan 8.360 nan 0.000 0.451 168 Q N -0.156 119.716 119.800 0.119 0.000 2.389 168 Q HA 0.521 4.861 4.340 0.000 0.000 0.277 168 Q C -1.642 174.481 176.000 0.205 0.000 1.082 168 Q CA -1.151 54.739 55.803 0.147 0.000 0.810 168 Q CB 1.718 30.512 28.738 0.092 0.000 1.374 168 Q HN 0.742 nan 8.270 nan 0.000 0.422 169 Y N 2.750 123.093 120.300 0.071 0.000 2.328 169 Y HA 0.437 4.987 4.550 0.000 0.000 0.336 169 Y C -1.264 174.640 175.900 0.008 0.000 0.960 169 Y CA -1.336 56.792 58.100 0.048 0.000 1.134 169 Y CB 1.261 39.764 38.460 0.073 0.000 1.166 169 Y HN 0.641 nan 8.280 nan 0.000 0.464 170 I N 6.600 126.862 120.570 -0.514 0.000 2.304 170 I HA 0.104 4.274 4.170 0.000 0.000 0.291 170 I C 1.410 177.201 176.117 -0.544 0.000 1.018 170 I CA -0.150 60.963 61.300 -0.313 0.000 1.260 170 I CB 0.797 38.721 38.000 -0.126 0.000 1.390 170 I HN 0.865 nan 8.210 nan 0.000 0.475 171 T N 1.558 115.961 114.554 -0.252 0.000 2.812 171 T HA -0.091 4.259 4.350 0.000 0.000 0.264 171 T C 0.952 175.628 174.700 -0.040 0.000 1.042 171 T CA 0.993 63.014 62.100 -0.132 0.000 1.140 171 T CB -0.648 68.223 68.868 0.004 0.000 0.870 171 T HN 0.640 nan 8.240 nan 0.000 0.445 172 N N 1.257 119.985 118.700 0.047 0.000 2.402 172 N HA 0.539 5.279 4.740 0.000 0.000 0.252 172 N C 1.171 176.742 175.510 0.102 0.000 1.118 172 N CA 0.213 53.340 53.050 0.128 0.000 0.945 172 N CB 0.155 38.790 38.487 0.247 0.000 1.147 172 N HN 0.768 nan 8.380 nan 0.000 0.495 173 K N 0.089 120.508 120.400 0.032 0.000 2.362 173 K HA 0.059 4.379 4.320 0.000 0.000 0.200 173 K C 2.035 178.591 176.600 -0.072 0.000 1.046 173 K CA 1.753 58.020 56.287 -0.032 0.000 0.952 173 K CB -1.161 31.325 32.500 -0.024 0.000 0.753 173 K HN 0.935 nan 8.250 nan 0.000 0.466 174 E N -0.369 119.785 120.200 -0.078 0.000 2.347 174 E HA 0.127 4.477 4.350 0.000 0.000 0.196 174 E C 1.270 177.545 176.600 -0.542 0.000 1.008 174 E CA 0.837 57.061 56.400 -0.292 0.000 0.852 174 E CB -0.573 28.909 29.700 -0.364 0.000 0.783 174 E HN 0.782 nan 8.360 nan 0.000 0.505 175 F N -0.485 119.265 119.950 -0.333 0.000 2.684 175 F HA 0.267 4.794 4.527 0.000 0.000 0.298 175 F C 1.584 177.051 175.800 -0.555 0.000 1.120 175 F CA -0.526 57.108 58.000 -0.611 0.000 1.332 175 F CB 0.702 38.933 39.000 -1.282 0.000 0.986 175 F HN 0.168 nan 8.300 nan 0.000 0.524 176 L N 1.155 122.258 121.223 -0.201 0.000 2.012 176 L HA -0.154 4.186 4.340 0.000 0.000 0.210 176 L C 1.493 178.292 176.870 -0.118 0.000 1.073 176 L CA 2.085 56.838 54.840 -0.145 0.000 0.748 176 L CB -0.556 41.440 42.059 -0.106 0.000 0.891 176 L HN 0.056 nan 8.230 nan 0.000 0.431 177 N N -0.491 118.134 118.700 -0.125 0.000 2.251 177 N HA 0.066 4.806 4.740 0.000 0.000 0.217 177 N C 0.216 175.682 175.510 -0.073 0.000 1.124 177 N CA 0.282 53.285 53.050 -0.078 0.000 0.843 177 N CB -0.078 38.366 38.487 -0.072 0.000 1.024 177 N HN 0.314 nan 8.380 nan 0.000 0.501 178 S N 0.642 116.276 115.700 -0.110 0.000 2.561 178 S HA -0.117 4.353 4.470 0.000 0.000 0.294 178 S C 1.468 176.133 174.600 0.109 0.000 1.294 178 S CA -0.112 58.057 58.200 -0.052 0.000 1.055 178 S CB 0.268 63.433 63.200 -0.058 0.000 0.819 178 S HN 0.601 nan 8.310 nan 0.000 0.503 179 H N 3.647 122.758 119.070 0.069 0.000 2.556 179 H HA 0.192 4.748 4.556 0.000 0.000 0.268 179 H C 1.244 176.646 175.328 0.123 0.000 0.996 179 H CA 0.116 56.212 56.048 0.080 0.000 1.157 179 H CB -0.103 29.696 29.762 0.061 0.000 1.355 179 H HN 0.540 nan 8.280 nan 0.000 0.597 180 L N 1.018 122.529 121.223 0.481 0.000 2.554 180 L HA 0.146 4.486 4.340 0.000 0.000 0.226 180 L C 0.330 177.373 176.870 0.287 0.000 1.137 180 L CA 0.121 55.182 54.840 0.368 0.000 0.863 180 L CB 0.172 42.508 42.059 0.463 0.000 0.985 180 L HN 0.292 nan 8.230 nan 0.000 0.451 181 L N 0.853 122.235 121.223 0.265 0.000 2.275 181 L HA 0.341 4.681 4.340 0.000 0.000 0.288 181 L C -1.995 174.964 176.870 0.149 0.000 1.046 181 L CA -1.977 52.993 54.840 0.216 0.000 0.805 181 L CB 1.104 43.288 42.059 0.208 0.000 1.193 181 L HN -0.211 nan 8.230 nan 0.000 0.426 182 P HA -0.011 nan 4.420 nan 0.000 0.263 182 P C 0.547 177.897 177.300 0.084 0.000 1.175 182 P CA 0.254 63.413 63.100 0.099 0.000 0.761 182 P CB 0.620 32.370 31.700 0.084 0.000 0.794 183 K N 3.814 124.262 120.400 0.080 0.000 2.057 183 K HA -0.145 4.176 4.320 0.000 0.000 0.207 183 K C 0.969 177.603 176.600 0.056 0.000 1.049 183 K CA 1.750 58.079 56.287 0.070 0.000 0.931 183 K CB -0.845 31.699 32.500 0.073 0.000 0.714 183 K HN 0.746 nan 8.250 nan 0.000 0.440 184 K N -3.934 116.495 120.400 0.049 0.000 2.495 184 K HA 0.647 4.968 4.320 0.000 0.000 0.268 184 K C 1.106 177.702 176.600 -0.005 0.000 1.008 184 K CA -0.178 56.128 56.287 0.033 0.000 0.882 184 K CB 1.764 34.295 32.500 0.051 0.000 1.443 184 K HN -0.046 nan 8.250 nan 0.000 0.447 185 K N 0.433 120.802 120.400 -0.051 0.000 2.031 185 K HA -0.020 4.300 4.320 0.000 0.000 0.205 185 K C 0.330 176.777 176.600 -0.256 0.000 1.049 185 K CA 1.591 57.774 56.287 -0.172 0.000 0.939 185 K CB -1.085 31.261 32.500 -0.257 0.000 0.717 185 K HN 0.668 nan 8.250 nan 0.000 0.438 186 H N 0.458 119.504 119.070 -0.041 0.000 2.846 186 H HA 0.399 4.955 4.556 0.000 0.000 0.278 186 H C -0.583 174.704 175.328 -0.069 0.000 1.117 186 H CA 0.128 56.140 56.048 -0.060 0.000 1.406 186 H CB 0.944 30.671 29.762 -0.057 0.000 1.445 186 H HN 0.304 nan 8.280 nan 0.000 0.469 187 Q N 3.640 123.441 119.800 0.001 0.000 2.310 187 Q HA 0.270 4.610 4.340 0.000 0.000 0.270 187 Q C -0.803 175.138 176.000 -0.097 0.000 1.025 187 Q CA -1.274 54.503 55.803 -0.043 0.000 0.772 187 Q CB 1.030 29.760 28.738 -0.013 0.000 1.253 187 Q HN 0.718 nan 8.270 nan 0.000 0.450 188 K N 3.460 123.707 120.400 -0.256 0.000 2.350 188 K HA 0.341 4.661 4.320 0.000 0.000 0.279 188 K C 0.650 177.144 176.600 -0.176 0.000 1.027 188 K CA 0.145 56.243 56.287 -0.315 0.000 0.969 188 K CB 0.752 32.762 32.500 -0.817 0.000 0.954 188 K HN 0.638 nan 8.250 nan 0.000 0.474 189 I N 1.738 122.247 120.570 -0.101 0.000 3.196 189 I HA 0.066 4.236 4.170 0.000 0.000 0.248 189 I C 0.050 175.992 176.117 -0.292 0.000 1.105 189 I CA 0.047 61.236 61.300 -0.186 0.000 1.482 189 I CB 0.243 38.098 38.000 -0.242 0.000 1.400 189 I HN 0.602 nan 8.210 nan 0.000 0.464 190 Y N 0.829 121.084 120.300 -0.076 0.000 2.750 190 Y HA 0.674 5.224 4.550 0.000 0.000 0.335 190 Y C -1.514 174.561 175.900 0.290 0.000 1.252 190 Y CA -2.200 55.936 58.100 0.059 0.000 1.064 190 Y CB 0.565 38.842 38.460 -0.305 0.000 1.321 190 Y HN -0.019 nan 8.280 nan 0.000 0.451 191 L N 0.751 122.288 121.223 0.524 0.000 2.333 191 L HA 1.014 5.354 4.340 0.000 0.000 0.263 191 L C -0.985 176.159 176.870 0.457 0.000 1.014 191 L CA -1.383 53.521 54.840 0.106 0.000 0.820 191 L CB 2.012 43.613 42.059 -0.763 0.000 1.352 191 L HN 0.921 nan 8.230 nan 0.000 0.421 192 F N -2.185 117.845 119.950 0.134 0.000 2.779 192 F HA 0.941 5.468 4.527 0.000 0.000 0.316 192 F C -0.586 175.320 175.800 0.176 0.000 1.164 192 F CA -0.095 58.044 58.000 0.232 0.000 0.924 192 F CB 1.260 40.427 39.000 0.278 0.000 1.348 192 F HN 0.855 nan 8.300 nan 0.000 0.467 193 T N -1.415 113.334 114.554 0.325 0.000 2.907 193 T HA 0.538 4.888 4.350 0.000 0.000 0.290 193 T C -0.121 174.781 174.700 0.336 0.000 1.066 193 T CA -0.928 61.311 62.100 0.232 0.000 1.012 193 T CB 1.698 70.651 68.868 0.143 0.000 1.184 193 T HN 0.843 nan 8.240 nan 0.000 0.522 194 L N -0.023 121.346 121.223 0.243 0.000 2.612 194 L HA 0.279 4.620 4.340 0.000 0.000 0.230 194 L C 1.233 178.181 176.870 0.129 0.000 1.140 194 L CA 0.042 54.987 54.840 0.175 0.000 0.896 194 L CB -0.374 41.756 42.059 0.119 0.000 1.065 194 L HN 0.775 nan 8.230 nan 0.000 0.447 195 E N 2.573 122.850 120.200 0.128 0.000 2.328 195 E HA 0.088 4.438 4.350 0.000 0.000 0.265 195 E C -2.132 174.515 176.600 0.078 0.000 1.057 195 E CA -1.877 54.575 56.400 0.087 0.000 0.916 195 E CB 0.702 30.447 29.700 0.074 0.000 0.993 195 E HN -0.013 nan 8.360 nan 0.000 0.446 196 P HA 0.006 nan 4.420 nan 0.000 0.265 196 P C -0.993 176.328 177.300 0.036 0.000 1.193 196 P CA 0.217 63.348 63.100 0.053 0.000 0.765 196 P CB 0.580 32.309 31.700 0.049 0.000 0.823 197 R N 1.267 121.790 120.500 0.038 0.000 2.832 197 R HA 0.671 5.011 4.340 0.000 0.000 0.271 197 R C 0.225 176.538 176.300 0.021 0.000 0.996 197 R CA -0.556 55.556 56.100 0.020 0.000 0.977 197 R CB 1.108 31.445 30.300 0.062 0.000 1.168 197 R HN 0.436 nan 8.270 nan 0.000 0.482 198 T N -2.749 111.810 114.554 0.009 0.000 2.949 198 T HA 0.308 4.658 4.350 0.000 0.000 0.287 198 T C 1.207 175.955 174.700 0.080 0.000 1.034 198 T CA -0.756 61.347 62.100 0.006 0.000 1.018 198 T CB 1.185 70.051 68.868 -0.003 0.000 1.135 198 T HN 0.344 nan 8.240 nan 0.000 0.532 199 I N 0.787 121.382 120.570 0.042 0.000 2.454 199 I HA -0.044 4.126 4.170 0.000 0.000 0.254 199 I C 2.104 178.308 176.117 0.145 0.000 1.156 199 I CA 1.448 62.816 61.300 0.114 0.000 1.433 199 I CB -0.699 37.297 38.000 -0.007 0.000 1.082 199 I HN 0.768 nan 8.210 nan 0.000 0.432 200 E N 0.521 120.752 120.200 0.052 0.000 2.160 200 E HA -0.219 4.132 4.350 0.000 0.000 0.195 200 E C 1.651 178.229 176.600 -0.036 0.000 0.991 200 E CA 1.304 57.711 56.400 0.012 0.000 0.810 200 E CB -0.357 29.337 29.700 -0.009 0.000 0.742 200 E HN 0.492 nan 8.360 nan 0.000 0.466 201 D N -0.877 119.462 120.400 -0.103 0.000 2.378 201 D HA -0.104 4.536 4.640 0.000 0.000 0.222 201 D C 0.345 176.314 176.300 -0.551 0.000 0.980 201 D CA 0.708 54.509 54.000 -0.332 0.000 0.907 201 D CB 0.018 40.534 40.800 -0.475 0.000 0.899 201 D HN 0.271 nan 8.370 nan 0.000 0.527 202 F N 0.074 119.967 119.950 -0.096 0.000 2.661 202 F HA 0.240 4.767 4.527 0.000 0.000 0.306 202 F C 1.914 177.667 175.800 -0.079 0.000 1.094 202 F CA -0.361 57.573 58.000 -0.110 0.000 1.254 202 F CB 0.419 39.336 39.000 -0.139 0.000 1.040 202 F HN -0.185 nan 8.300 nan 0.000 0.562 203 E N 0.141 120.380 120.200 0.064 0.000 2.047 203 E HA -0.190 4.161 4.350 0.000 0.000 0.191 203 E C 2.321 178.946 176.600 0.041 0.000 0.987 203 E CA 1.527 57.956 56.400 0.049 0.000 0.799 203 E CB -0.152 29.562 29.700 0.024 0.000 0.752 203 E HN 0.251 nan 8.360 nan 0.000 0.449 204 S N 0.337 116.044 115.700 0.011 0.000 2.368 204 S HA -0.165 4.305 4.470 0.000 0.000 0.225 204 S C 2.037 176.665 174.600 0.046 0.000 1.030 204 S CA 0.931 59.142 58.200 0.018 0.000 0.999 204 S CB -0.050 63.138 63.200 -0.021 0.000 0.844 204 S HN 0.098 nan 8.310 nan 0.000 0.459 205 M N 1.821 121.426 119.600 0.009 0.000 2.159 205 M HA -0.052 4.428 4.480 0.000 0.000 0.263 205 M C 2.074 178.419 176.300 0.074 0.000 1.063 205 M CA 1.526 56.842 55.300 0.027 0.000 1.110 205 M CB -1.865 30.731 32.600 -0.007 0.000 1.374 205 M HN 0.491 nan 8.290 nan 0.000 0.411 206 N N -0.235 118.504 118.700 0.066 0.000 2.069 206 N HA -0.136 4.604 4.740 0.000 0.000 0.191 206 N C 1.405 177.009 175.510 0.158 0.000 1.031 206 N CA 2.365 55.471 53.050 0.092 0.000 0.852 206 N CB -0.113 38.444 38.487 0.117 0.000 1.018 206 N HN 0.270 nan 8.380 nan 0.000 0.423 207 T N -0.854 113.779 114.554 0.131 0.000 2.708 207 T HA -0.155 4.195 4.350 0.000 0.000 0.266 207 T C 1.497 176.287 174.700 0.151 0.000 1.037 207 T CA 1.300 63.474 62.100 0.124 0.000 1.146 207 T CB -0.701 68.223 68.868 0.093 0.000 0.865 207 T HN 0.357 nan 8.240 nan 0.000 0.435 208 Y N 1.691 122.014 120.300 0.039 0.000 2.151 208 Y HA -0.138 4.412 4.550 0.000 0.000 0.284 208 Y C 1.951 177.891 175.900 0.066 0.000 1.166 208 Y CA 1.281 59.405 58.100 0.039 0.000 1.163 208 Y CB -0.432 38.039 38.460 0.018 0.000 0.974 208 Y HN 0.138 nan 8.280 nan 0.000 0.511 209 L N -0.249 121.100 121.223 0.210 0.000 2.376 209 L HA -0.167 4.173 4.340 0.000 0.000 0.219 209 L C 1.906 178.941 176.870 0.274 0.000 1.133 209 L CA 1.006 55.960 54.840 0.189 0.000 0.816 209 L CB -0.360 41.664 42.059 -0.058 0.000 0.933 209 L HN 0.337 nan 8.230 nan 0.000 0.449 210 Q N -1.172 118.761 119.800 0.221 0.000 2.392 210 Q HA -0.033 4.308 4.340 0.000 0.000 0.203 210 Q C 1.734 177.758 176.000 0.040 0.000 0.917 210 Q CA 1.327 57.221 55.803 0.152 0.000 0.939 210 Q CB 0.436 29.243 28.738 0.115 0.000 1.063 210 Q HN 0.576 nan 8.270 nan 0.000 0.516 211 T N -4.773 109.769 114.554 -0.020 0.000 3.105 211 T HA 0.091 4.441 4.350 0.000 0.000 0.257 211 T C 0.959 175.568 174.700 -0.152 0.000 0.949 211 T CA -0.127 61.932 62.100 -0.068 0.000 0.959 211 T CB 0.103 68.945 68.868 -0.043 0.000 1.205 211 T HN -0.011 nan 8.240 nan 0.000 0.496 212 S N 3.743 119.240 115.700 -0.338 0.000 2.549 212 S HA 0.223 4.693 4.470 0.000 0.000 0.286 212 S C -1.118 173.347 174.600 -0.226 0.000 1.314 212 S CA -1.087 56.837 58.200 -0.460 0.000 1.062 212 S CB 0.932 63.439 63.200 -1.156 0.000 0.865 212 S HN 0.260 nan 8.310 nan 0.000 0.498 213 P HA -0.059 nan 4.420 nan 0.000 0.228 213 P C 1.205 178.469 177.300 -0.059 0.000 1.151 213 P CA 1.063 64.121 63.100 -0.071 0.000 0.770 213 P CB -0.475 31.200 31.700 -0.041 0.000 0.786 214 T N -4.477 110.029 114.554 -0.079 0.000 3.088 214 T HA 0.031 4.381 4.350 0.000 0.000 0.259 214 T C 1.103 175.780 174.700 -0.037 0.000 1.122 214 T CA 0.007 62.087 62.100 -0.032 0.000 1.095 214 T CB -0.727 68.161 68.868 0.033 0.000 0.930 214 T HN 0.007 nan 8.240 nan 0.000 0.508 215 S N 1.089 116.755 115.700 -0.055 0.000 2.455 215 S HA 0.261 4.732 4.470 0.000 0.000 0.278 215 S C 1.265 175.841 174.600 -0.040 0.000 1.216 215 S CA -0.553 57.645 58.200 -0.002 0.000 1.055 215 S CB 0.172 63.424 63.200 0.087 0.000 0.939 215 S HN 0.406 nan 8.310 nan 0.000 0.494 216 S N 4.665 120.247 115.700 -0.196 0.000 2.474 216 S HA -0.017 4.453 4.470 0.000 0.000 0.235 216 S C 0.980 175.457 174.600 -0.205 0.000 0.997 216 S CA 0.839 58.883 58.200 -0.258 0.000 0.949 216 S CB -0.348 62.610 63.200 -0.403 0.000 0.766 216 S HN 0.832 nan 8.310 nan 0.000 0.517 217 F N 1.171 121.194 119.950 0.123 0.000 2.365 217 F HA 0.123 4.651 4.527 0.000 0.000 0.300 217 F C 1.757 177.705 175.800 0.247 0.000 1.090 217 F CA 0.205 58.341 58.000 0.228 0.000 1.408 217 F CB -0.580 38.639 39.000 0.365 0.000 1.060 217 F HN 0.217 nan 8.300 nan 0.000 0.534 218 I N -0.586 120.149 120.570 0.274 0.000 2.584 218 I HA -0.153 4.017 4.170 0.000 0.000 0.255 218 I C 2.014 178.263 176.117 0.220 0.000 1.145 218 I CA 1.573 62.967 61.300 0.157 0.000 1.462 218 I CB -0.477 37.565 38.000 0.071 0.000 1.102 218 I HN 0.132 nan 8.210 nan 0.000 0.433 219 T N -3.593 111.070 114.554 0.181 0.000 3.069 219 T HA 0.189 4.539 4.350 0.000 0.000 0.252 219 T C 0.471 175.239 174.700 0.113 0.000 1.053 219 T CA -0.109 62.077 62.100 0.144 0.000 0.964 219 T CB -0.031 68.874 68.868 0.062 0.000 1.005 219 T HN -0.004 nan 8.240 nan 0.000 0.532 220 T N 2.583 117.210 114.554 0.122 0.000 2.937 220 T HA 0.527 4.877 4.350 0.000 0.000 0.297 220 T C -0.505 174.091 174.700 -0.172 0.000 0.991 220 T CA -0.813 61.281 62.100 -0.010 0.000 0.990 220 T CB 1.714 70.595 68.868 0.021 0.000 0.991 220 T HN 0.356 nan 8.240 nan 0.000 0.440 221 S N 2.926 118.360 115.700 -0.443 0.000 2.489 221 S HA 0.777 5.247 4.470 0.000 0.000 0.277 221 S C -0.750 173.822 174.600 -0.047 0.000 1.230 221 S CA -0.742 57.176 58.200 -0.469 0.000 1.053 221 S CB 0.377 63.230 63.200 -0.578 0.000 0.955 221 S HN 0.635 nan 8.310 nan 0.000 0.488 222 F N 1.867 121.771 119.950 -0.076 0.000 2.588 222 F HA 0.594 5.122 4.527 0.000 0.000 0.314 222 F C -1.267 174.557 175.800 0.040 0.000 1.134 222 F CA -0.601 57.418 58.000 0.032 0.000 0.961 222 F CB 1.434 40.553 39.000 0.199 0.000 1.239 222 F HN 0.808 nan 8.300 nan 0.000 0.448 223 C N 3.699 122.718 119.300 -0.468 0.000 2.535 223 C HA 0.838 5.299 4.460 0.000 0.000 0.319 223 C C -0.830 173.900 174.990 -0.433 0.000 1.171 223 C CA -0.546 58.212 59.018 -0.434 0.000 1.394 223 C CB 1.197 28.324 27.740 -1.022 0.000 1.990 223 C HN 0.894 nan 8.230 nan 0.000 0.466 224 S N 3.222 118.967 115.700 0.074 0.000 2.569 224 S HA 0.918 5.389 4.470 0.000 0.000 0.280 224 S C -1.451 173.428 174.600 0.464 0.000 1.111 224 S CA -0.689 57.679 58.200 0.281 0.000 0.887 224 S CB 1.825 65.173 63.200 0.247 0.000 1.095 224 S HN 0.694 nan 8.310 nan 0.000 0.476 225 L N 1.551 123.047 121.223 0.456 0.000 2.493 225 L HA 0.516 4.856 4.340 0.000 0.000 0.265 225 L C -1.403 175.626 176.870 0.267 0.000 0.954 225 L CA -0.260 54.784 54.840 0.340 0.000 0.844 225 L CB 2.258 44.480 42.059 0.272 0.000 1.302 225 L HN 0.796 nan 8.230 nan 0.000 0.405 226 Q N 2.413 122.339 119.800 0.210 0.000 2.261 226 Q HA 0.564 4.904 4.340 0.000 0.000 0.252 226 Q C -0.155 175.877 176.000 0.054 0.000 0.915 226 Q CA -0.249 55.662 55.803 0.179 0.000 0.915 226 Q CB 1.605 30.409 28.738 0.110 0.000 1.204 226 Q HN 0.760 nan 8.270 nan 0.000 0.421 227 T N -2.111 112.484 114.554 0.067 0.000 2.940 227 T HA 0.470 4.821 4.350 0.000 0.000 0.288 227 T C -2.048 172.580 174.700 -0.119 0.000 1.045 227 T CA -2.167 59.939 62.100 0.010 0.000 1.018 227 T CB 1.562 70.508 68.868 0.131 0.000 1.151 227 T HN 0.119 nan 8.240 nan 0.000 0.529 228 P HA 0.125 nan 4.420 nan 0.000 0.223 228 P C 1.038 178.432 177.300 0.156 0.000 1.144 228 P CA 1.453 64.469 63.100 -0.140 0.000 0.783 228 P CB -0.069 31.597 31.700 -0.057 0.000 0.771 229 E N -0.870 119.498 120.200 0.280 0.000 2.562 229 E HA 0.501 4.851 4.350 0.000 0.000 0.214 229 E C 0.884 177.741 176.600 0.427 0.000 0.979 229 E CA 0.534 57.177 56.400 0.405 0.000 1.002 229 E CB 0.420 30.274 29.700 0.257 0.000 1.048 229 E HN 0.317 nan 8.360 nan 0.000 0.488 230 G N -1.280 107.761 108.800 0.402 0.000 2.364 230 G HA2 0.470 4.430 3.960 0.000 0.000 0.286 230 G HA3 0.470 4.430 3.960 0.000 0.000 0.286 230 G C -1.572 173.254 174.900 -0.122 0.000 1.241 230 G CA 0.326 45.329 45.100 -0.161 0.000 0.887 230 G HN 0.689 nan 8.290 nan 0.000 0.484 231 V N -0.032 119.504 119.914 -0.630 0.000 2.686 231 V HA 0.556 4.676 4.120 0.000 0.000 0.306 231 V C -1.487 174.364 176.094 -0.405 0.000 1.065 231 V CA -0.901 61.236 62.300 -0.271 0.000 0.894 231 V CB 1.531 33.300 31.823 -0.090 0.000 1.004 231 V HN 0.623 nan 8.190 nan 0.000 0.424 232 Y N 1.993 122.300 120.300 0.012 0.000 2.313 232 Y HA 0.622 5.172 4.550 0.000 0.000 0.332 232 Y C 0.311 176.286 175.900 0.125 0.000 1.071 232 Y CA -0.471 57.660 58.100 0.051 0.000 1.169 232 Y CB 1.604 40.004 38.460 -0.101 0.000 1.192 232 Y HN 0.671 nan 8.280 nan 0.000 0.487 233 C N 4.813 124.254 119.300 0.234 0.000 2.516 233 C HA 0.468 4.928 4.460 0.000 0.000 0.338 233 C C -0.927 174.052 174.990 -0.017 0.000 1.132 233 C CA -1.085 57.956 59.018 0.039 0.000 1.310 233 C CB 0.765 28.431 27.740 -0.123 0.000 1.898 233 C HN 0.676 nan 8.230 nan 0.000 0.452 234 L N 5.046 126.184 121.223 -0.143 0.000 2.276 234 L HA 0.754 5.095 4.340 0.000 0.000 0.286 234 L C -0.705 175.992 176.870 -0.288 0.000 1.024 234 L CA 0.111 54.848 54.840 -0.171 0.000 0.826 234 L CB 1.136 43.088 42.059 -0.179 0.000 1.211 234 L HN 0.529 nan 8.230 nan 0.000 0.422 235 V N 6.698 126.533 119.914 -0.132 0.000 2.313 235 V HA 0.772 4.892 4.120 0.000 0.000 0.278 235 V C 0.976 177.065 176.094 -0.008 0.000 1.017 235 V CA 0.234 62.519 62.300 -0.025 0.000 0.823 235 V CB 0.041 31.944 31.823 0.133 0.000 1.010 235 V HN 1.096 nan 8.190 nan 0.000 0.443 236 G N 4.745 113.471 108.800 -0.123 0.000 2.595 236 G HA2 -0.330 3.630 3.960 0.000 0.000 0.297 236 G HA3 -0.330 3.630 3.960 0.000 0.000 0.297 236 G C 0.225 174.871 174.900 -0.423 0.000 1.181 236 G CA 1.048 45.993 45.100 -0.258 0.000 0.963 236 G HN 0.589 nan 8.290 nan 0.000 0.541 237 F N 1.075 121.056 119.950 0.051 0.000 2.678 237 F HA 0.474 5.001 4.527 0.000 0.000 0.305 237 F C 0.892 176.738 175.800 0.075 0.000 1.090 237 F CA -0.298 57.734 58.000 0.054 0.000 1.272 237 F CB 0.640 39.679 39.000 0.064 0.000 1.060 237 F HN 0.055 nan 8.300 nan 0.000 0.576 238 I N 2.508 123.207 120.570 0.216 0.000 2.301 238 I HA 0.174 4.344 4.170 0.000 0.000 0.292 238 I C -0.309 175.843 176.117 0.060 0.000 1.046 238 I CA -0.906 60.503 61.300 0.181 0.000 1.282 238 I CB 0.529 38.693 38.000 0.274 0.000 1.409 238 I HN -0.097 nan 8.210 nan 0.000 0.484 239 L N 8.018 129.255 121.223 0.024 0.000 2.292 239 L HA 0.573 4.914 4.340 0.000 0.000 0.284 239 L C 0.427 177.220 176.870 -0.129 0.000 1.065 239 L CA 0.322 55.161 54.840 -0.002 0.000 0.806 239 L CB 1.309 43.396 42.059 0.047 0.000 1.175 239 L HN 0.799 nan 8.230 nan 0.000 0.431 240 T N 1.848 116.315 114.554 -0.145 0.000 2.907 240 T HA 0.551 4.901 4.350 0.000 0.000 0.292 240 T C -1.152 173.491 174.700 -0.095 0.000 1.043 240 T CA -0.601 61.283 62.100 -0.361 0.000 1.003 240 T CB 1.340 69.807 68.868 -0.669 0.000 1.084 240 T HN 0.513 nan 8.240 nan 0.000 0.483 241 Y N 1.244 121.350 120.300 -0.324 0.000 2.421 241 Y HA 0.646 5.197 4.550 0.000 0.000 0.339 241 Y C -0.502 175.156 175.900 -0.404 0.000 0.996 241 Y CA -1.126 56.741 58.100 -0.387 0.000 1.046 241 Y CB 1.817 40.024 38.460 -0.421 0.000 1.226 241 Y HN 0.969 nan 8.280 nan 0.000 0.445 242 R N 5.733 125.549 120.500 -1.141 0.000 2.387 242 R HA 0.407 4.747 4.340 0.000 0.000 0.314 242 R C -1.419 174.086 176.300 -1.326 0.000 0.958 242 R CA -0.851 54.668 56.100 -0.968 0.000 0.846 242 R CB 1.038 30.854 30.300 -0.807 0.000 1.147 242 R HN 0.768 nan 8.270 nan 0.000 0.447 243 K N 4.737 124.708 120.400 -0.714 0.000 2.263 243 K HA 0.215 4.535 4.320 0.000 0.000 0.272 243 K C -1.111 175.358 176.600 -0.218 0.000 1.033 243 K CA -0.513 55.555 56.287 -0.366 0.000 0.884 243 K CB 0.566 33.090 32.500 0.039 0.000 1.107 243 K HN 0.314 nan 8.250 nan 0.000 0.460 244 F N 3.555 123.472 119.950 -0.055 0.000 2.495 244 F HA 0.067 4.594 4.527 0.000 0.000 0.365 244 F C 1.007 176.817 175.800 0.017 0.000 1.090 244 F CA 0.060 58.025 58.000 -0.059 0.000 1.235 244 F CB 0.200 39.109 39.000 -0.153 0.000 1.119 244 F HN 0.734 nan 8.300 nan 0.000 0.562 245 N N 2.598 121.438 118.700 0.232 0.000 2.671 245 N HA -0.314 4.426 4.740 0.000 0.000 0.261 245 N C 0.503 176.097 175.510 0.141 0.000 1.053 245 N CA 1.010 54.143 53.050 0.137 0.000 0.732 245 N CB -1.182 37.346 38.487 0.068 0.000 0.887 245 N HN 0.680 nan 8.380 nan 0.000 0.546 246 Y N -0.736 119.594 120.300 0.049 0.000 2.220 246 Y HA 0.212 4.762 4.550 0.000 0.000 0.291 246 Y C 0.942 176.859 175.900 0.027 0.000 1.129 246 Y CA 1.243 59.370 58.100 0.044 0.000 1.161 246 Y CB -0.084 38.405 38.460 0.048 0.000 0.997 246 Y HN 0.420 nan 8.280 nan 0.000 0.522 247 K N 0.262 120.150 120.400 -0.853 0.000 2.580 247 K HA 0.384 4.704 4.320 0.000 0.000 0.258 247 K C -0.679 175.614 176.600 -0.512 0.000 0.936 247 K CA -0.223 55.639 56.287 -0.710 0.000 0.852 247 K CB -0.234 31.723 32.500 -0.904 0.000 1.329 247 K HN 0.264 nan 8.250 nan 0.000 0.430 248 D N 0.583 120.825 120.400 -0.263 0.000 2.716 248 D HA -0.204 4.436 4.640 0.000 0.000 0.239 248 D C 0.516 176.752 176.300 -0.106 0.000 1.125 248 D CA 2.700 56.604 54.000 -0.160 0.000 0.681 248 D CB -2.134 38.574 40.800 -0.155 0.000 1.070 248 D HN 2.210 nan 8.370 nan 0.000 0.432 249 N N -1.610 117.039 118.700 -0.084 0.000 2.714 249 N HA -0.224 4.516 4.740 0.000 0.000 0.252 249 N C 0.124 175.629 175.510 -0.010 0.000 1.014 249 N CA 1.753 54.777 53.050 -0.042 0.000 0.735 249 N CB -1.710 36.753 38.487 -0.040 0.000 0.924 249 N HN 0.512 nan 8.380 nan 0.000 0.540 250 T N -0.216 114.345 114.554 0.011 0.000 2.916 250 T HA 0.510 4.860 4.350 0.000 0.000 0.298 250 T C -1.139 173.731 174.700 0.284 0.000 1.031 250 T CA -0.552 61.624 62.100 0.127 0.000 0.993 250 T CB 1.376 70.333 68.868 0.149 0.000 1.045 250 T HN 0.403 nan 8.240 nan 0.000 0.454 251 D N 1.592 122.147 120.400 0.258 0.000 2.313 251 D HA 0.552 5.193 4.640 0.000 0.000 0.247 251 D C 0.106 176.521 176.300 0.191 0.000 1.094 251 D CA -0.191 53.942 54.000 0.221 0.000 0.925 251 D CB 1.024 41.880 40.800 0.092 0.000 1.188 251 D HN 0.525 nan 8.370 nan 0.000 0.430 252 L N 0.938 122.148 121.223 -0.022 0.000 2.305 252 L HA 0.609 4.949 4.340 0.000 0.000 0.284 252 L C -0.078 176.673 176.870 -0.199 0.000 1.013 252 L CA -0.835 53.836 54.840 -0.283 0.000 0.819 252 L CB 1.312 42.996 42.059 -0.626 0.000 1.227 252 L HN 0.263 nan 8.230 nan 0.000 0.417 253 V N 2.517 122.349 119.914 -0.137 0.000 2.407 253 V HA 0.482 4.602 4.120 0.000 0.000 0.291 253 V C -0.104 175.941 176.094 -0.083 0.000 1.018 253 V CA -0.833 61.377 62.300 -0.150 0.000 0.842 253 V CB 1.155 32.931 31.823 -0.078 0.000 0.996 253 V HN 1.005 nan 8.190 nan 0.000 0.426 254 E N 4.028 124.146 120.200 -0.137 0.000 2.216 254 E HA 0.606 4.956 4.350 0.000 0.000 0.279 254 E C -1.347 175.086 176.600 -0.278 0.000 0.997 254 E CA -0.256 56.096 56.400 -0.081 0.000 0.817 254 E CB 1.664 31.346 29.700 -0.029 0.000 1.096 254 E HN 0.551 nan 8.360 nan 0.000 0.393 255 F N 1.983 121.765 119.950 -0.280 0.000 2.495 255 F HA 0.422 4.949 4.527 0.000 0.000 0.327 255 F C 0.196 175.707 175.800 -0.481 0.000 1.103 255 F CA -0.791 56.857 58.000 -0.587 0.000 0.949 255 F CB 1.698 39.874 39.000 -1.372 0.000 1.142 255 F HN 0.155 nan 8.300 nan 0.000 0.457 256 K N 2.042 122.311 120.400 -0.217 0.000 2.652 256 K HA 0.287 4.607 4.320 0.000 0.000 0.249 256 K C -1.325 175.306 176.600 0.052 0.000 0.986 256 K CA -0.445 55.819 56.287 -0.038 0.000 0.867 256 K CB 1.452 33.953 32.500 0.002 0.000 1.201 256 K HN 0.633 nan 8.250 nan 0.000 0.450 257 T N 5.353 120.018 114.554 0.186 0.000 2.751 257 T HA 0.151 4.501 4.350 0.000 0.000 0.290 257 T C 0.512 175.307 174.700 0.158 0.000 0.919 257 T CA -0.107 62.132 62.100 0.231 0.000 1.136 257 T CB -0.153 68.874 68.868 0.266 0.000 0.875 257 T HN 0.363 nan 8.240 nan 0.000 0.532 258 L N 3.482 124.812 121.223 0.179 0.000 2.418 258 L HA 0.380 4.720 4.340 0.000 0.000 0.265 258 L C 1.576 178.531 176.870 0.142 0.000 1.143 258 L CA -0.901 54.034 54.840 0.158 0.000 0.809 258 L CB 0.490 42.658 42.059 0.182 0.000 1.124 258 L HN 0.653 nan 8.230 nan 0.000 0.456 259 T N -2.547 112.059 114.554 0.086 0.000 2.810 259 T HA 0.163 4.513 4.350 0.000 0.000 0.277 259 T C 0.837 175.615 174.700 0.130 0.000 0.973 259 T CA -0.697 61.420 62.100 0.029 0.000 0.949 259 T CB 0.993 69.867 68.868 0.009 0.000 1.075 259 T HN 0.647 nan 8.240 nan 0.000 0.537 260 E N 0.191 120.452 120.200 0.102 0.000 2.208 260 E HA -0.034 4.316 4.350 0.000 0.000 0.193 260 E C 2.494 179.174 176.600 0.132 0.000 0.988 260 E CA 1.157 57.685 56.400 0.214 0.000 0.828 260 E CB -0.306 29.498 29.700 0.172 0.000 0.763 260 E HN 0.909 nan 8.360 nan 0.000 0.478 261 E N 2.076 122.323 120.200 0.079 0.000 2.112 261 E HA -0.139 4.211 4.350 0.000 0.000 0.190 261 E C 1.656 178.288 176.600 0.053 0.000 0.979 261 E CA 0.784 57.216 56.400 0.054 0.000 0.814 261 E CB -0.602 29.118 29.700 0.033 0.000 0.762 261 E HN 0.321 nan 8.360 nan 0.000 0.460 262 E N 0.032 120.269 120.200 0.062 0.000 2.338 262 E HA -0.054 4.296 4.350 0.000 0.000 0.197 262 E C 2.111 178.752 176.600 0.069 0.000 1.007 262 E CA 0.712 57.146 56.400 0.057 0.000 0.849 262 E CB 0.067 29.803 29.700 0.059 0.000 0.774 262 E HN 0.382 nan 8.360 nan 0.000 0.506 263 V N 1.130 121.102 119.914 0.096 0.000 2.270 263 V HA -0.256 3.864 4.120 0.000 0.000 0.245 263 V C 2.331 178.446 176.094 0.035 0.000 1.043 263 V CA 1.996 64.338 62.300 0.071 0.000 1.014 263 V CB -0.320 31.548 31.823 0.074 0.000 0.645 263 V HN 0.281 nan 8.190 nan 0.000 0.447 264 E N 0.040 120.260 120.200 0.033 0.000 2.110 264 E HA -0.245 4.105 4.350 0.000 0.000 0.193 264 E C 2.264 178.873 176.600 0.014 0.000 0.988 264 E CA 1.628 58.038 56.400 0.017 0.000 0.804 264 E CB -0.043 29.667 29.700 0.017 0.000 0.745 264 E HN 0.724 nan 8.360 nan 0.000 0.458 265 E N 0.254 120.463 120.200 0.015 0.000 2.031 265 E HA -0.143 4.207 4.350 0.000 0.000 0.193 265 E C 2.089 178.687 176.600 -0.003 0.000 0.994 265 E CA 1.493 57.894 56.400 0.001 0.000 0.800 265 E CB -1.072 28.627 29.700 -0.001 0.000 0.752 265 E HN 0.184 nan 8.360 nan 0.000 0.447 266 V N 0.977 120.896 119.914 0.010 0.000 2.407 266 V HA -0.233 3.888 4.120 0.000 0.000 0.248 266 V C 2.788 178.939 176.094 0.094 0.000 1.055 266 V CA 1.776 64.081 62.300 0.009 0.000 1.049 266 V CB -0.525 31.320 31.823 0.037 0.000 0.662 266 V HN 0.529 nan 8.190 nan 0.000 0.455 267 L N 0.012 121.308 121.223 0.122 0.000 2.079 267 L HA -0.239 4.101 4.340 0.000 0.000 0.210 267 L C 2.783 179.715 176.870 0.104 0.000 1.081 267 L CA 2.109 57.047 54.840 0.162 0.000 0.752 267 L CB -0.688 41.390 42.059 0.031 0.000 0.896 267 L HN 0.297 nan 8.230 nan 0.000 0.433 268 K N 0.838 121.256 120.400 0.029 0.000 2.044 268 K HA -0.106 4.214 4.320 0.000 0.000 0.204 268 K C 1.735 178.313 176.600 -0.037 0.000 1.049 268 K CA 1.633 57.917 56.287 -0.005 0.000 0.945 268 K CB -0.560 31.931 32.500 -0.015 0.000 0.724 268 K HN 0.760 nan 8.250 nan 0.000 0.440 269 N N 0.010 118.670 118.700 -0.066 0.000 2.290 269 N HA 0.075 4.815 4.740 0.000 0.000 0.179 269 N C 1.919 177.308 175.510 -0.202 0.000 1.016 269 N CA 1.689 54.672 53.050 -0.112 0.000 0.871 269 N CB -0.162 38.262 38.487 -0.106 0.000 0.987 269 N HN 0.356 nan 8.380 nan 0.000 0.431 270 I N -0.943 119.444 120.570 -0.306 0.000 2.364 270 I HA -0.002 4.168 4.170 0.000 0.000 0.241 270 I C 1.048 176.806 176.117 -0.598 0.000 1.082 270 I CA 0.931 61.849 61.300 -0.636 0.000 1.401 270 I CB -0.186 37.166 38.000 -1.081 0.000 1.126 270 I HN -0.001 nan 8.210 nan 0.000 0.429 271 F N 1.074 120.927 119.950 -0.162 0.000 2.789 271 F HA 0.082 4.609 4.527 0.000 0.000 0.300 271 F C 0.750 176.506 175.800 -0.074 0.000 1.132 271 F CA 0.080 58.023 58.000 -0.094 0.000 1.404 271 F CB -0.273 38.680 39.000 -0.078 0.000 1.114 271 F HN -0.112 nan 8.300 nan 0.000 0.584 272 K N 0.512 120.933 120.400 0.034 0.000 3.069 272 K HA -0.195 4.126 4.320 0.000 0.000 0.267 272 K C -0.674 175.930 176.600 0.008 0.000 1.082 272 K CA 0.446 56.735 56.287 0.003 0.000 0.782 272 K CB -2.017 30.471 32.500 -0.020 0.000 1.230 272 K HN 0.322 nan 8.250 nan 0.000 0.488 273 I N 0.271 120.862 120.570 0.035 0.000 2.354 273 I HA 0.391 4.561 4.170 0.000 0.000 0.292 273 I C 0.475 176.579 176.117 -0.022 0.000 0.989 273 I CA -0.138 61.157 61.300 -0.008 0.000 1.188 273 I CB 1.693 39.688 38.000 -0.009 0.000 1.342 273 I HN 0.234 nan 8.210 nan 0.000 0.457 274 S N 7.847 123.520 115.700 -0.045 0.000 2.566 274 S HA 0.708 5.178 4.470 0.000 0.000 0.324 274 S C -0.488 174.087 174.600 -0.042 0.000 1.081 274 S CA -0.622 57.556 58.200 -0.038 0.000 1.105 274 S CB 0.576 63.753 63.200 -0.037 0.000 0.981 274 S HN 0.480 nan 8.310 nan 0.000 0.464 275 L N 2.900 124.104 121.223 -0.031 0.000 2.326 275 L HA 0.480 4.820 4.340 0.000 0.000 0.278 275 L C 1.561 178.420 176.870 -0.019 0.000 1.092 275 L CA -0.721 54.104 54.840 -0.025 0.000 0.810 275 L CB 1.417 43.462 42.059 -0.022 0.000 1.153 275 L HN 0.798 nan 8.230 nan 0.000 0.439 276 G N 3.042 111.833 108.800 -0.016 0.000 2.920 276 G HA2 0.073 4.033 3.960 0.000 0.000 0.208 276 G HA3 0.073 4.033 3.960 0.000 0.000 0.208 276 G C 0.690 175.584 174.900 -0.011 0.000 1.159 276 G CA -0.010 45.082 45.100 -0.013 0.000 0.784 276 G HN 0.560 nan 8.290 nan 0.000 0.535 277 R N -0.784 119.710 120.500 -0.010 0.000 2.836 277 R HA 0.231 4.571 4.340 0.000 0.000 0.269 277 R C -0.784 175.514 176.300 -0.003 0.000 1.010 277 R CA -0.961 55.135 56.100 -0.007 0.000 0.930 277 R CB 0.830 31.123 30.300 -0.011 0.000 1.218 277 R HN 0.019 nan 8.270 nan 0.000 0.473 278 N N 1.630 120.331 118.700 0.002 0.000 2.411 278 N HA -0.048 4.692 4.740 0.000 0.000 0.261 278 N C -0.966 174.551 175.510 0.012 0.000 1.248 278 N CA 0.145 53.201 53.050 0.010 0.000 0.885 278 N CB 0.591 39.088 38.487 0.016 0.000 1.062 278 N HN 0.220 nan 8.380 nan 0.000 0.471 279 L N 4.737 125.968 121.223 0.013 0.000 2.307 279 L HA 0.328 4.668 4.340 0.000 0.000 0.282 279 L C -0.775 176.110 176.870 0.025 0.000 1.051 279 L CA -0.474 54.373 54.840 0.013 0.000 0.804 279 L CB 1.530 43.579 42.059 -0.017 0.000 1.197 279 L HN 0.214 nan 8.230 nan 0.000 0.431 280 V N 7.079 127.020 119.914 0.046 0.000 2.259 280 V HA 0.361 4.481 4.120 0.000 0.000 0.267 280 V C -2.075 174.015 176.094 -0.007 0.000 1.051 280 V CA -1.503 60.830 62.300 0.055 0.000 0.830 280 V CB 0.561 32.436 31.823 0.086 0.000 1.080 280 V HN 0.742 nan 8.190 nan 0.000 0.467 281 P HA 0.227 nan 4.420 nan 0.000 0.268 281 P C -0.545 176.593 177.300 -0.271 0.000 1.205 281 P CA 0.017 62.868 63.100 -0.414 0.000 0.771 281 P CB 0.539 31.625 31.700 -1.024 0.000 0.858 282 K N 4.178 124.420 120.400 -0.263 0.000 2.443 282 K HA 0.283 4.603 4.320 0.000 0.000 0.252 282 K C -1.963 174.607 176.600 -0.050 0.000 0.933 282 K CA -1.768 54.471 56.287 -0.080 0.000 0.792 282 K CB 2.315 34.799 32.500 -0.027 0.000 1.185 282 K HN 0.225 nan 8.250 nan 0.000 0.425 283 P HA -0.133 nan 4.420 nan 0.000 0.219 283 P C 0.568 177.945 177.300 0.128 0.000 1.150 283 P CA 1.050 64.234 63.100 0.140 0.000 0.814 283 P CB 0.305 32.134 31.700 0.215 0.000 0.787 284 G N 1.414 110.264 108.800 0.084 0.000 2.728 284 G HA2 -0.134 3.826 3.960 0.000 0.000 0.294 284 G HA3 -0.134 3.826 3.960 0.000 0.000 0.294 284 G C -0.518 174.390 174.900 0.013 0.000 1.342 284 G CA 0.157 45.273 45.100 0.028 0.000 0.866 284 G HN 0.373 nan 8.290 nan 0.000 0.534 285 D N -1.254 119.084 120.400 -0.104 0.000 2.535 285 D HA 0.474 5.114 4.640 0.000 0.000 0.229 285 D C 1.534 177.570 176.300 -0.439 0.000 1.238 285 D CA 0.971 54.887 54.000 -0.140 0.000 0.824 285 D CB 0.048 40.825 40.800 -0.040 0.000 1.045 285 D HN 2.291 nan 8.370 nan 0.000 0.500 286 G N -0.032 108.353 108.800 -0.691 0.000 2.157 286 G HA2 -0.330 3.630 3.960 0.000 0.000 0.239 286 G HA3 -0.330 3.630 3.960 0.000 0.000 0.239 286 G C 1.210 175.978 174.900 -0.221 0.000 0.982 286 G CA 0.337 45.078 45.100 -0.599 0.000 0.650 286 G HN 0.293 nan 8.290 nan 0.000 0.527 287 S N -0.537 115.049 115.700 -0.189 0.000 2.428 287 S HA 0.219 4.689 4.470 0.000 0.000 0.230 287 S C 1.025 175.529 174.600 -0.159 0.000 1.014 287 S CA 0.585 58.695 58.200 -0.150 0.000 0.957 287 S CB 0.019 63.121 63.200 -0.163 0.000 0.784 287 S HN 0.476 nan 8.310 nan 0.000 0.499 288 L N 3.073 124.198 121.223 -0.163 0.000 2.301 288 L HA 0.329 4.669 4.340 0.000 0.000 0.278 288 L C 0.201 177.089 176.870 0.029 0.000 1.022 288 L CA -0.627 54.094 54.840 -0.198 0.000 0.854 288 L CB 1.079 42.900 42.059 -0.396 0.000 1.226 288 L HN 0.132 nan 8.230 nan 0.000 0.429 289 T N -0.089 114.505 114.554 0.066 0.000 2.874 289 T HA 0.600 4.950 4.350 0.000 0.000 0.281 289 T C 0.351 175.208 174.700 0.261 0.000 0.994 289 T CA -0.769 61.429 62.100 0.163 0.000 1.015 289 T CB 1.720 70.665 68.868 0.128 0.000 1.028 289 T HN 0.413 nan 8.240 nan 0.000 0.523 290 I N 0.000 120.703 120.570 0.221 0.000 2.984 290 I HA 0.000 4.170 4.170 0.000 0.000 0.288 290 I CA 0.000 61.402 61.300 0.170 0.000 1.566 290 I CB 0.000 38.023 38.000 0.038 0.000 1.214 290 I HN 0.000 nan 8.210 nan 0.000 0.494