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 1ezf_1_A DATA FIRST_RESID 38 DATA SEQUENCE NSLKTCYKYL NQTSRSFAAV IQALDGEMRN AVCIFYLVLR ALDTLEDDMT DATA SEQUENCE ISVEKKVPLL HNFHSFLYQP DWRFMESKEK DRQVLEDFPT ISLEFRNLAE DATA SEQUENCE KYQTVIADIC RRMGIGMAEF LDKHVTSEQE WDKYCHYVAG LVGIGLSRLF DATA SEQUENCE SASEFEDPLV GEDTERANSM GLFLQKTNII RDYLEDQQGG REFWPQEVWS DATA SEQUENCE RYVKKLGDFA KPENIDLAVQ CLNELITNAL HHIPDVITYL SRLRNQSVFN DATA SEQUENCE FCAIPQVMAI ATLAACYNNQ QVFKGAVKIX XXXXXXXXXD ATNMPAVKAI DATA SEQUENCE IYQYMEEIYH RIPDSDPSSS KTRQIISTIR TQN 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 38 N HA 0.000 nan 4.740 nan 0.000 0.220 38 N C 0.000 175.500 175.510 -0.017 0.000 1.280 38 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 38 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 39 S N 0.373 116.065 115.700 -0.013 0.000 2.355 39 S HA -0.079 4.389 4.470 -0.003 0.000 0.222 39 S C 1.804 176.381 174.600 -0.037 0.000 1.031 39 S CA 0.970 59.153 58.200 -0.029 0.000 0.993 39 S CB -0.487 62.706 63.200 -0.013 0.000 0.859 39 S HN 0.237 nan 8.310 nan 0.000 0.453 40 L N 1.948 123.174 121.223 0.006 0.000 2.042 40 L HA -0.048 4.290 4.340 -0.003 0.000 0.210 40 L C 2.346 179.281 176.870 0.108 0.000 1.076 40 L CA 1.750 56.623 54.840 0.056 0.000 0.749 40 L CB -0.575 41.552 42.059 0.113 0.000 0.893 40 L HN 0.221 nan 8.230 nan 0.000 0.432 41 K N -1.414 119.024 120.400 0.064 0.000 2.057 41 K HA -0.137 4.181 4.320 -0.003 0.000 0.207 41 K C 1.855 178.433 176.600 -0.036 0.000 1.049 41 K CA 1.886 58.205 56.287 0.054 0.000 0.931 41 K CB -0.470 32.034 32.500 0.006 0.000 0.714 41 K HN 0.420 nan 8.250 nan 0.000 0.440 42 T N 1.073 115.540 114.554 -0.145 0.000 2.746 42 T HA -0.164 4.185 4.350 -0.003 0.000 0.267 42 T C 2.239 176.581 174.700 -0.595 0.000 1.039 42 T CA 1.239 63.108 62.100 -0.386 0.000 1.142 42 T CB -0.547 68.103 68.868 -0.363 0.000 0.866 42 T HN 0.281 nan 8.240 nan 0.000 0.444 43 C N 0.432 119.529 119.300 -0.338 0.000 2.413 43 C HA -0.062 4.396 4.460 -0.003 0.000 0.276 43 C C 2.433 177.269 174.990 -0.258 0.000 1.248 43 C CA 0.119 58.974 59.018 -0.272 0.000 1.742 43 C CB -1.382 26.228 27.740 -0.216 0.000 2.017 43 C HN 0.543 nan 8.230 nan 0.000 0.481 44 Y N 0.985 121.227 120.300 -0.097 0.000 2.373 44 Y HA -0.104 4.444 4.550 -0.003 0.000 0.293 44 Y C 2.516 178.389 175.900 -0.045 0.000 1.129 44 Y CA 1.501 59.568 58.100 -0.056 0.000 1.226 44 Y CB -0.371 38.055 38.460 -0.056 0.000 1.000 44 Y HN 0.327 nan 8.280 nan 0.000 0.549 45 K N -0.787 119.621 120.400 0.013 0.000 2.062 45 K HA -0.175 4.143 4.320 -0.003 0.000 0.205 45 K C 1.546 178.229 176.600 0.138 0.000 1.051 45 K CA 1.310 57.613 56.287 0.027 0.000 0.941 45 K CB -0.251 32.214 32.500 -0.058 0.000 0.719 45 K HN 0.203 nan 8.250 nan 0.000 0.440 46 Y N 1.015 121.349 120.300 0.056 0.000 2.200 46 Y HA -0.186 4.363 4.550 -0.003 0.000 0.290 46 Y C 2.178 178.121 175.900 0.071 0.000 1.137 46 Y CA 0.444 58.583 58.100 0.065 0.000 1.163 46 Y CB -0.958 37.543 38.460 0.067 0.000 0.988 46 Y HN 0.060 nan 8.280 nan 0.000 0.518 47 L N 0.816 122.151 121.223 0.186 0.000 2.013 47 L HA -0.258 4.080 4.340 -0.003 0.000 0.212 47 L C 1.963 178.875 176.870 0.071 0.000 1.073 47 L CA 1.940 56.828 54.840 0.079 0.000 0.753 47 L CB -0.828 41.194 42.059 -0.062 0.000 0.890 47 L HN 0.171 nan 8.230 nan 0.000 0.432 48 N N -0.845 117.909 118.700 0.091 0.000 2.244 48 N HA -0.189 4.550 4.740 -0.003 0.000 0.183 48 N C 1.788 177.360 175.510 0.103 0.000 1.016 48 N CA 1.323 54.422 53.050 0.081 0.000 0.866 48 N CB -0.092 38.442 38.487 0.079 0.000 0.980 48 N HN 0.613 nan 8.380 nan 0.000 0.430 49 Q N -0.267 119.618 119.800 0.141 0.000 2.123 49 Q HA -0.054 4.284 4.340 -0.003 0.000 0.199 49 Q C 1.802 177.880 176.000 0.129 0.000 0.966 49 Q CA 1.529 57.413 55.803 0.136 0.000 0.845 49 Q CB 0.050 28.890 28.738 0.170 0.000 0.907 49 Q HN 0.480 nan 8.270 nan 0.000 0.439 50 T N -3.552 111.103 114.554 0.168 0.000 3.081 50 T HA 0.145 4.494 4.350 -0.003 0.000 0.250 50 T C 0.652 175.494 174.700 0.236 0.000 1.100 50 T CA -0.194 62.025 62.100 0.199 0.000 1.038 50 T CB 0.605 69.638 68.868 0.276 0.000 0.962 50 T HN -0.115 nan 8.240 nan 0.000 0.516 51 S N 0.800 116.604 115.700 0.174 0.000 2.561 51 S HA 0.440 4.908 4.470 -0.003 0.000 0.303 51 S C 1.103 175.768 174.600 0.108 0.000 1.110 51 S CA -1.053 57.240 58.200 0.156 0.000 1.034 51 S CB 1.341 64.568 63.200 0.045 0.000 1.010 51 S HN 0.567 nan 8.310 nan 0.000 0.482 52 R N 2.390 122.954 120.500 0.107 0.000 2.093 52 R HA 0.068 4.407 4.340 -0.003 0.000 0.224 52 R C 1.196 177.543 176.300 0.080 0.000 1.101 52 R CA 1.641 57.789 56.100 0.080 0.000 0.979 52 R CB -0.324 30.015 30.300 0.065 0.000 0.877 52 R HN 0.551 nan 8.270 nan 0.000 0.441 53 S N -1.710 114.055 115.700 0.109 0.000 2.692 53 S HA 0.103 4.572 4.470 -0.003 0.000 0.269 53 S C 1.209 175.905 174.600 0.160 0.000 1.080 53 S CA -0.604 57.663 58.200 0.112 0.000 1.058 53 S CB -0.327 62.937 63.200 0.106 0.000 0.982 53 S HN 0.170 nan 8.310 nan 0.000 0.534 54 F N 3.593 123.543 119.950 -0.000 0.000 2.451 54 F HA 0.389 4.915 4.527 -0.003 0.000 0.299 54 F C 2.353 178.136 175.800 -0.028 0.000 1.101 54 F CA 0.064 58.060 58.000 -0.007 0.000 1.436 54 F CB -0.522 38.476 39.000 -0.002 0.000 1.074 54 F HN 0.360 nan 8.300 nan 0.000 0.553 55 A N 0.092 122.879 122.820 -0.055 0.000 1.902 55 A HA -0.091 4.228 4.320 -0.003 0.000 0.217 55 A C 2.499 180.014 177.584 -0.114 0.000 1.181 55 A CA 1.669 53.632 52.037 -0.123 0.000 0.623 55 A CB -1.364 17.611 19.000 -0.040 0.000 0.818 55 A HN 0.360 nan 8.150 nan 0.000 0.443 56 A N -0.567 122.207 122.820 -0.077 0.000 1.940 56 A HA -0.036 4.282 4.320 -0.003 0.000 0.219 56 A C 2.207 179.721 177.584 -0.116 0.000 1.176 56 A CA 1.911 53.907 52.037 -0.069 0.000 0.631 56 A CB -0.870 18.113 19.000 -0.028 0.000 0.814 56 A HN 0.427 nan 8.150 nan 0.000 0.446 57 V N -0.088 119.703 119.914 -0.205 0.000 2.453 57 V HA -0.210 3.909 4.120 -0.003 0.000 0.247 57 V C 2.365 178.313 176.094 -0.244 0.000 1.048 57 V CA 1.775 63.928 62.300 -0.245 0.000 1.049 57 V CB -0.607 30.972 31.823 -0.406 0.000 0.672 57 V HN 0.559 nan 8.190 nan 0.000 0.457 58 I N -0.297 120.076 120.570 -0.328 0.000 2.202 58 I HA -0.260 3.908 4.170 -0.003 0.000 0.242 58 I C 2.615 178.647 176.117 -0.143 0.000 1.091 58 I CA 1.444 62.604 61.300 -0.233 0.000 1.368 58 I CB -0.342 37.545 38.000 -0.189 0.000 1.058 58 I HN 0.313 nan 8.210 nan 0.000 0.410 59 Q N 0.510 120.262 119.800 -0.079 0.000 2.291 59 Q HA -0.130 4.209 4.340 -0.003 0.000 0.206 59 Q C 1.987 177.922 176.000 -0.108 0.000 0.976 59 Q CA 1.335 57.105 55.803 -0.055 0.000 0.875 59 Q CB -0.178 28.515 28.738 -0.075 0.000 0.927 59 Q HN 0.548 nan 8.270 nan 0.000 0.450 60 A N 0.125 122.874 122.820 -0.118 0.000 2.238 60 A HA 0.133 4.451 4.320 -0.003 0.000 0.208 60 A C 0.532 178.028 177.584 -0.146 0.000 1.177 60 A CA -0.089 51.880 52.037 -0.113 0.000 0.804 60 A CB -0.063 18.887 19.000 -0.084 0.000 0.823 60 A HN 0.181 nan 8.150 nan 0.000 0.482 61 L N 0.865 121.974 121.223 -0.189 0.000 2.439 61 L HA 0.150 4.488 4.340 -0.003 0.000 0.269 61 L C -0.303 176.398 176.870 -0.281 0.000 1.179 61 L CA -0.643 54.038 54.840 -0.265 0.000 0.828 61 L CB 0.444 42.306 42.059 -0.329 0.000 1.106 61 L HN 0.184 nan 8.230 nan 0.000 0.467 62 D N 1.783 121.920 120.400 -0.439 0.000 2.341 62 D HA 0.279 4.917 4.640 -0.003 0.000 0.245 62 D C 0.783 176.805 176.300 -0.463 0.000 1.106 62 D CA 0.830 54.511 54.000 -0.532 0.000 0.905 62 D CB 1.225 41.454 40.800 -0.952 0.000 1.202 62 D HN 0.726 nan 8.370 nan 0.000 0.426 63 G N 2.484 111.206 108.800 -0.130 0.000 2.660 63 G HA2 -0.407 3.551 3.960 -0.003 0.000 0.338 63 G HA3 -0.407 3.551 3.960 -0.003 0.000 0.338 63 G C 0.952 175.908 174.900 0.094 0.000 1.336 63 G CA 0.709 45.879 45.100 0.117 0.000 0.990 63 G HN 0.651 nan 8.290 nan 0.000 0.537 64 E N 0.101 120.433 120.200 0.221 0.000 2.333 64 E HA -0.046 4.302 4.350 -0.003 0.000 0.198 64 E C 2.745 179.329 176.600 -0.027 0.000 1.007 64 E CA 1.190 57.682 56.400 0.152 0.000 0.845 64 E CB -0.155 29.738 29.700 0.323 0.000 0.766 64 E HN 0.564 nan 8.360 nan 0.000 0.507 65 M N 0.125 119.702 119.600 -0.038 0.000 2.279 65 M HA -0.146 4.333 4.480 -0.003 0.000 0.264 65 M C 2.355 178.567 176.300 -0.147 0.000 1.062 65 M CA 1.136 56.354 55.300 -0.137 0.000 1.099 65 M CB -0.146 32.378 32.600 -0.126 0.000 1.394 65 M HN 0.019 nan 8.290 nan 0.000 0.426 66 R N 0.754 121.189 120.500 -0.108 0.000 2.096 66 R HA -0.163 4.175 4.340 -0.003 0.000 0.229 66 R C 1.936 178.255 176.300 0.030 0.000 1.134 66 R CA 2.006 58.076 56.100 -0.049 0.000 0.917 66 R CB -0.194 30.096 30.300 -0.016 0.000 0.832 66 R HN 0.321 nan 8.270 nan 0.000 0.430 67 N N 0.387 119.129 118.700 0.069 0.000 2.104 67 N HA -0.172 4.567 4.740 -0.003 0.000 0.190 67 N C 1.591 177.100 175.510 -0.000 0.000 1.024 67 N CA 1.578 54.673 53.050 0.074 0.000 0.853 67 N CB -0.534 38.008 38.487 0.091 0.000 1.008 67 N HN 0.359 nan 8.380 nan 0.000 0.424 68 A N 0.595 123.370 122.820 -0.073 0.000 1.883 68 A HA -0.112 4.207 4.320 -0.003 0.000 0.217 68 A C 2.481 180.052 177.584 -0.022 0.000 1.186 68 A CA 1.629 53.580 52.037 -0.144 0.000 0.624 68 A CB -0.808 17.880 19.000 -0.520 0.000 0.822 68 A HN 0.135 nan 8.150 nan 0.000 0.444 69 V N -1.221 118.680 119.914 -0.021 0.000 2.591 69 V HA -0.221 3.898 4.120 -0.003 0.000 0.249 69 V C 2.626 178.816 176.094 0.160 0.000 1.053 69 V CA 1.530 63.893 62.300 0.105 0.000 1.068 69 V CB -0.834 30.948 31.823 -0.068 0.000 0.689 69 V HN 0.833 nan 8.190 nan 0.000 0.462 70 C N 0.340 119.663 119.300 0.038 0.000 2.432 70 C HA -0.143 4.315 4.460 -0.003 0.000 0.277 70 C C 2.578 177.598 174.990 0.049 0.000 1.249 70 C CA 0.823 59.811 59.018 -0.050 0.000 1.725 70 C CB -0.867 26.672 27.740 -0.334 0.000 2.028 70 C HN 0.494 nan 8.230 nan 0.000 0.477 71 I N 0.479 121.095 120.570 0.076 0.000 2.179 71 I HA -0.072 4.096 4.170 -0.003 0.000 0.242 71 I C 2.387 178.689 176.117 0.308 0.000 1.088 71 I CA 1.533 62.927 61.300 0.157 0.000 1.357 71 I CB -1.916 36.185 38.000 0.170 0.000 1.051 71 I HN 0.302 nan 8.210 nan 0.000 0.409 72 F N 1.440 121.479 119.950 0.148 0.000 2.091 72 F HA -0.315 4.210 4.527 -0.003 0.000 0.299 72 F C 2.770 178.685 175.800 0.192 0.000 1.103 72 F CA 1.597 59.695 58.000 0.163 0.000 1.228 72 F CB -1.207 37.871 39.000 0.132 0.000 0.984 72 F HN 0.115 nan 8.300 nan 0.000 0.477 73 Y N 0.297 120.666 120.300 0.114 0.000 2.145 73 Y HA -0.208 4.341 4.550 -0.002 0.000 0.286 73 Y C 2.290 178.213 175.900 0.039 0.000 1.145 73 Y CA 1.990 60.095 58.100 0.009 0.000 1.148 73 Y CB -0.613 37.910 38.460 0.106 0.000 0.981 73 Y HN 0.083 nan 8.280 nan 0.000 0.507 74 L N -1.388 120.046 121.223 0.350 0.000 2.083 74 L HA -0.210 4.128 4.340 -0.003 0.000 0.209 74 L C 2.370 179.390 176.870 0.249 0.000 1.083 74 L CA 1.007 56.017 54.840 0.284 0.000 0.752 74 L CB -0.692 41.520 42.059 0.256 0.000 0.899 74 L HN 0.122 nan 8.230 nan 0.000 0.433 75 V N 0.080 120.159 119.914 0.275 0.000 2.358 75 V HA -0.264 3.854 4.120 -0.003 0.000 0.246 75 V C 2.340 178.608 176.094 0.290 0.000 1.047 75 V CA 1.529 64.085 62.300 0.427 0.000 1.035 75 V CB -0.209 31.830 31.823 0.359 0.000 0.658 75 V HN 0.338 nan 8.190 nan 0.000 0.452 76 L N -0.502 120.733 121.223 0.022 0.000 2.191 76 L HA -0.154 4.185 4.340 -0.003 0.000 0.212 76 L C 2.666 179.386 176.870 -0.249 0.000 1.103 76 L CA 1.155 55.870 54.840 -0.208 0.000 0.769 76 L CB -0.455 41.335 42.059 -0.448 0.000 0.908 76 L HN 0.255 nan 8.230 nan 0.000 0.438 77 R N 0.564 120.951 120.500 -0.189 0.000 2.073 77 R HA -0.049 4.289 4.340 -0.003 0.000 0.229 77 R C 2.233 178.479 176.300 -0.090 0.000 1.120 77 R CA 1.539 57.532 56.100 -0.178 0.000 0.967 77 R CB -0.650 29.584 30.300 -0.110 0.000 0.862 77 R HN 0.267 nan 8.270 nan 0.000 0.436 78 A N 0.687 123.530 122.820 0.037 0.000 1.865 78 A HA -0.159 4.159 4.320 -0.003 0.000 0.217 78 A C 2.046 179.499 177.584 -0.218 0.000 1.191 78 A CA 1.642 53.721 52.037 0.070 0.000 0.623 78 A CB -0.892 18.355 19.000 0.412 0.000 0.826 78 A HN 0.342 nan 8.150 nan 0.000 0.444 79 L N 0.162 121.042 121.223 -0.572 0.000 2.046 79 L HA -0.177 4.161 4.340 -0.003 0.000 0.208 79 L C 1.656 178.260 176.870 -0.444 0.000 1.077 79 L CA 2.523 56.837 54.840 -0.876 0.000 0.747 79 L CB -0.792 40.555 42.059 -1.187 0.000 0.896 79 L HN 0.365 nan 8.230 nan 0.000 0.432 80 D N -1.199 119.005 120.400 -0.327 0.000 2.117 80 D HA -0.166 4.473 4.640 -0.003 0.000 0.197 80 D C 2.082 178.283 176.300 -0.164 0.000 0.987 80 D CA 1.829 55.692 54.000 -0.229 0.000 0.829 80 D CB -0.383 40.282 40.800 -0.225 0.000 0.961 80 D HN 0.345 nan 8.370 nan 0.000 0.460 81 T N 1.073 115.538 114.554 -0.148 0.000 2.759 81 T HA -0.085 4.263 4.350 -0.003 0.000 0.269 81 T C 2.173 176.805 174.700 -0.113 0.000 1.042 81 T CA 0.577 62.619 62.100 -0.096 0.000 1.140 81 T CB -0.206 68.628 68.868 -0.058 0.000 0.864 81 T HN 0.131 nan 8.240 nan 0.000 0.455 82 L N 0.582 121.695 121.223 -0.182 0.000 2.005 82 L HA -0.070 4.268 4.340 -0.003 0.000 0.207 82 L C 2.849 179.626 176.870 -0.154 0.000 1.072 82 L CA 1.505 56.209 54.840 -0.227 0.000 0.744 82 L CB -0.569 41.307 42.059 -0.306 0.000 0.895 82 L HN 0.304 nan 8.230 nan 0.000 0.433 83 E N 0.374 120.489 120.200 -0.141 0.000 2.097 83 E HA -0.286 4.062 4.350 -0.003 0.000 0.196 83 E C 1.457 178.056 176.600 -0.001 0.000 1.000 83 E CA 1.853 58.217 56.400 -0.061 0.000 0.804 83 E CB 0.059 29.738 29.700 -0.035 0.000 0.740 83 E HN 0.409 nan 8.360 nan 0.000 0.454 84 D N 0.740 121.136 120.400 -0.007 0.000 2.312 84 D HA -0.066 4.573 4.640 -0.003 0.000 0.211 84 D C -0.015 176.287 176.300 0.003 0.000 0.964 84 D CA 0.476 54.492 54.000 0.027 0.000 0.877 84 D CB -0.211 40.598 40.800 0.014 0.000 0.924 84 D HN 0.066 nan 8.370 nan 0.000 0.515 85 D N 0.731 121.120 120.400 -0.019 0.000 2.383 85 D HA -0.014 4.625 4.640 -0.003 0.000 0.245 85 D C 0.971 177.269 176.300 -0.004 0.000 1.263 85 D CA -0.076 53.919 54.000 -0.008 0.000 0.936 85 D CB 0.455 41.253 40.800 -0.002 0.000 1.053 85 D HN -0.111 nan 8.370 nan 0.000 0.507 86 M N 1.553 121.148 119.600 -0.007 0.000 2.659 86 M HA -0.059 4.419 4.480 -0.003 0.000 0.243 86 M C 1.854 178.151 176.300 -0.005 0.000 1.111 86 M CA 0.559 55.849 55.300 -0.016 0.000 1.070 86 M CB -1.109 31.470 32.600 -0.034 0.000 1.525 86 M HN 0.308 nan 8.290 nan 0.000 0.517 87 T N -2.525 112.035 114.554 0.011 0.000 3.113 87 T HA 0.194 4.543 4.350 -0.003 0.000 0.256 87 T C 0.782 175.505 174.700 0.039 0.000 1.131 87 T CA 0.094 62.206 62.100 0.020 0.000 1.074 87 T CB -0.138 68.745 68.868 0.026 0.000 0.944 87 T HN 0.254 nan 8.240 nan 0.000 0.516 88 I N 2.929 123.526 120.570 0.045 0.000 2.385 88 I HA 0.353 4.521 4.170 -0.003 0.000 0.294 88 I C 0.621 176.758 176.117 0.033 0.000 0.988 88 I CA -1.047 60.292 61.300 0.066 0.000 1.265 88 I CB 1.652 39.698 38.000 0.076 0.000 1.388 88 I HN 0.197 nan 8.210 nan 0.000 0.480 89 S N 4.565 120.288 115.700 0.039 0.000 2.603 89 S HA 0.133 4.601 4.470 -0.003 0.000 0.268 89 S C 1.245 175.855 174.600 0.017 0.000 1.317 89 S CA -0.548 57.665 58.200 0.022 0.000 1.012 89 S CB 1.703 64.918 63.200 0.025 0.000 0.926 89 S HN 0.600 nan 8.310 nan 0.000 0.539 90 V N -0.435 119.482 119.914 0.004 0.000 2.490 90 V HA -0.118 4.000 4.120 -0.003 0.000 0.250 90 V C 1.988 178.086 176.094 0.007 0.000 1.061 90 V CA 2.005 64.303 62.300 -0.004 0.000 1.064 90 V CB -1.441 30.377 31.823 -0.008 0.000 0.670 90 V HN 0.837 nan 8.190 nan 0.000 0.461 91 E N 0.892 121.105 120.200 0.020 0.000 2.110 91 E HA -0.123 4.226 4.350 -0.003 0.000 0.193 91 E C 2.236 178.867 176.600 0.051 0.000 0.988 91 E CA 1.722 58.142 56.400 0.034 0.000 0.804 91 E CB -0.331 29.390 29.700 0.034 0.000 0.745 91 E HN 0.692 nan 8.360 nan 0.000 0.458 92 K N 0.241 120.676 120.400 0.059 0.000 2.098 92 K HA 0.033 4.351 4.320 -0.003 0.000 0.203 92 K C 1.982 178.630 176.600 0.080 0.000 1.051 92 K CA 0.757 57.101 56.287 0.094 0.000 0.957 92 K CB 0.049 32.623 32.500 0.124 0.000 0.738 92 K HN -0.043 nan 8.250 nan 0.000 0.447 93 K N 0.774 121.192 120.400 0.030 0.000 2.057 93 K HA -0.116 4.202 4.320 -0.003 0.000 0.207 93 K C 2.059 178.623 176.600 -0.060 0.000 1.049 93 K CA 1.289 57.562 56.287 -0.024 0.000 0.931 93 K CB -0.286 32.185 32.500 -0.049 0.000 0.714 93 K HN -0.092 nan 8.250 nan 0.000 0.440 94 V N 1.612 121.485 119.914 -0.068 0.000 2.250 94 V HA -0.231 3.887 4.120 -0.003 0.000 0.250 94 V C -0.930 175.090 176.094 -0.123 0.000 1.060 94 V CA 2.037 64.237 62.300 -0.166 0.000 1.030 94 V CB -1.215 30.565 31.823 -0.072 0.000 0.643 94 V HN 0.225 nan 8.190 nan 0.000 0.445 95 P HA -0.083 nan 4.420 nan 0.000 0.218 95 P C 1.908 179.286 177.300 0.129 0.000 1.149 95 P CA 1.226 64.411 63.100 0.142 0.000 0.817 95 P CB -0.018 31.778 31.700 0.161 0.000 0.785 96 L N -1.472 119.831 121.223 0.133 0.000 2.027 96 L HA -0.146 4.193 4.340 -0.003 0.000 0.206 96 L C 2.377 179.279 176.870 0.053 0.000 1.074 96 L CA 1.359 56.327 54.840 0.213 0.000 0.745 96 L CB -0.906 41.247 42.059 0.157 0.000 0.898 96 L HN -0.040 nan 8.230 nan 0.000 0.433 97 L N -1.293 119.882 121.223 -0.079 0.000 2.046 97 L HA -0.238 4.100 4.340 -0.003 0.000 0.208 97 L C 2.476 179.289 176.870 -0.095 0.000 1.077 97 L CA 1.422 56.166 54.840 -0.159 0.000 0.747 97 L CB -0.827 41.079 42.059 -0.255 0.000 0.896 97 L HN 0.332 nan 8.230 nan 0.000 0.432 98 H N -0.521 118.511 119.070 -0.064 0.000 2.357 98 H HA -0.057 4.497 4.556 -0.003 0.000 0.301 98 H C 1.542 176.832 175.328 -0.064 0.000 1.082 98 H CA 1.022 57.028 56.048 -0.070 0.000 1.342 98 H CB 0.236 29.972 29.762 -0.043 0.000 1.389 98 H HN 0.265 nan 8.280 nan 0.000 0.511 99 N N 0.260 118.905 118.700 -0.092 0.000 2.336 99 N HA -0.071 4.667 4.740 -0.003 0.000 0.189 99 N C 1.129 175.926 175.510 -1.189 0.000 1.113 99 N CA 0.056 52.804 53.050 -0.504 0.000 0.858 99 N CB -0.000 38.124 38.487 -0.604 0.000 0.970 99 N HN 0.234 nan 8.380 nan 0.000 0.471 100 F N 3.271 122.715 119.950 -0.842 0.000 2.091 100 F HA -0.294 4.231 4.527 -0.003 0.000 0.299 100 F C 2.678 178.209 175.800 -0.449 0.000 1.103 100 F CA 1.867 59.430 58.000 -0.727 0.000 1.228 100 F CB -0.310 38.505 39.000 -0.308 0.000 0.984 100 F HN 0.266 nan 8.300 nan 0.000 0.477 101 H N -1.377 117.515 119.070 -0.297 0.000 2.353 101 H HA -0.109 4.445 4.556 -0.003 0.000 0.298 101 H C 1.997 177.207 175.328 -0.197 0.000 1.103 101 H CA 1.717 57.641 56.048 -0.206 0.000 1.293 101 H CB -1.498 28.243 29.762 -0.035 0.000 1.372 101 H HN 0.288 nan 8.280 nan 0.000 0.501 102 S N 0.842 115.993 115.700 -0.916 0.000 2.423 102 S HA -0.036 4.432 4.470 -0.003 0.000 0.231 102 S C 1.776 176.254 174.600 -0.202 0.000 1.014 102 S CA 0.824 58.702 58.200 -0.538 0.000 0.965 102 S CB -0.362 62.476 63.200 -0.604 0.000 0.785 102 S HN 0.227 nan 8.310 nan 0.000 0.495 103 F N 1.432 121.099 119.950 -0.472 0.000 2.269 103 F HA 0.017 4.543 4.527 -0.003 0.000 0.301 103 F C 1.719 177.389 175.800 -0.216 0.000 1.082 103 F CA -0.180 57.490 58.000 -0.550 0.000 1.360 103 F CB -1.132 37.060 39.000 -1.347 0.000 1.041 103 F HN 0.159 nan 8.300 nan 0.000 0.512 104 L N -1.578 119.540 121.223 -0.175 0.000 2.131 104 L HA -0.209 4.129 4.340 -0.003 0.000 0.210 104 L C 1.590 178.286 176.870 -0.289 0.000 1.092 104 L CA 1.575 56.203 54.840 -0.352 0.000 0.759 104 L CB -1.478 40.041 42.059 -0.900 0.000 0.903 104 L HN 0.155 nan 8.230 nan 0.000 0.435 105 Y N -1.374 118.977 120.300 0.086 0.000 2.524 105 Y HA 0.263 4.811 4.550 -0.003 0.000 0.266 105 Y C 0.639 176.613 175.900 0.123 0.000 1.180 105 Y CA -0.360 57.813 58.100 0.123 0.000 1.244 105 Y CB -0.157 38.353 38.460 0.084 0.000 1.125 105 Y HN 0.187 nan 8.280 nan 0.000 0.524 106 Q N 0.857 120.804 119.800 0.246 0.000 2.506 106 Q HA 0.189 4.527 4.340 -0.003 0.000 0.242 106 Q C -1.971 174.181 176.000 0.253 0.000 1.060 106 Q CA -1.894 54.062 55.803 0.256 0.000 0.826 106 Q CB 1.155 30.081 28.738 0.313 0.000 1.169 106 Q HN 0.125 nan 8.270 nan 0.000 0.521 107 P HA -0.230 nan 4.420 nan 0.000 0.218 107 P C 0.191 177.581 177.300 0.150 0.000 1.150 107 P CA 1.444 64.632 63.100 0.147 0.000 0.841 107 P CB 0.361 32.129 31.700 0.112 0.000 0.784 108 D N -3.838 116.657 120.400 0.159 0.000 2.389 108 D HA 0.016 4.654 4.640 -0.003 0.000 0.206 108 D C 0.307 176.679 176.300 0.120 0.000 1.055 108 D CA -0.167 53.902 54.000 0.115 0.000 0.856 108 D CB -0.423 40.421 40.800 0.073 0.000 0.957 108 D HN 0.190 nan 8.370 nan 0.000 0.509 109 W N 3.621 124.946 121.300 0.042 0.000 2.295 109 W HA 0.030 4.689 4.660 -0.003 0.000 0.335 109 W C 0.736 177.270 176.519 0.025 0.000 1.351 109 W CA 0.242 57.562 57.345 -0.043 0.000 1.273 109 W CB 0.403 29.761 29.460 -0.170 0.000 1.214 109 W HN -0.120 nan 8.180 nan 0.000 0.563 110 R N 4.915 124.725 120.500 -1.151 0.000 2.716 110 R HA 0.624 4.962 4.340 -0.003 0.000 0.271 110 R C -2.317 173.154 176.300 -1.381 0.000 1.028 110 R CA -1.093 54.402 56.100 -1.009 0.000 0.883 110 R CB 1.155 31.245 30.300 -0.350 0.000 1.250 110 R HN 0.434 nan 8.270 nan 0.000 0.465 111 F N 2.745 122.099 119.950 -0.993 0.000 2.499 111 F HA 0.425 4.950 4.527 -0.003 0.000 0.333 111 F C 0.120 175.736 175.800 -0.307 0.000 1.138 111 F CA -1.025 56.606 58.000 -0.614 0.000 0.945 111 F CB 2.078 40.862 39.000 -0.361 0.000 1.181 111 F HN 0.543 nan 8.300 nan 0.000 0.435 112 M N 3.304 122.493 119.600 -0.685 0.000 2.382 112 M HA 0.180 4.659 4.480 -0.003 0.000 0.247 112 M C 0.445 176.476 176.300 -0.449 0.000 1.104 112 M CA 0.527 55.565 55.300 -0.438 0.000 1.030 112 M CB -0.448 31.951 32.600 -0.335 0.000 1.424 112 M HN 0.530 nan 8.290 nan 0.000 0.486 113 E N 0.013 119.710 120.200 -0.839 0.000 2.423 113 E HA 0.132 4.480 4.350 -0.003 0.000 0.198 113 E C 0.071 176.680 176.600 0.015 0.000 1.038 113 E CA -0.109 56.028 56.400 -0.438 0.000 1.011 113 E CB 0.278 29.698 29.700 -0.466 0.000 1.118 113 E HN -0.003 nan 8.360 nan 0.000 0.451 114 S N 1.173 116.977 115.700 0.174 0.000 2.422 114 S HA 0.179 4.647 4.470 -0.003 0.000 0.298 114 S C 0.356 175.019 174.600 0.104 0.000 1.118 114 S CA -0.648 57.719 58.200 0.279 0.000 1.083 114 S CB 0.503 63.895 63.200 0.321 0.000 0.971 114 S HN 0.160 nan 8.310 nan 0.000 0.478 115 K N 3.413 123.858 120.400 0.076 0.000 2.827 115 K HA 0.208 4.526 4.320 -0.003 0.000 0.222 115 K C 0.236 176.852 176.600 0.026 0.000 1.114 115 K CA -0.117 56.190 56.287 0.033 0.000 1.206 115 K CB 0.128 32.641 32.500 0.021 0.000 1.035 115 K HN 0.585 nan 8.250 nan 0.000 0.464 116 E N 0.450 120.669 120.200 0.032 0.000 2.561 116 E HA 0.084 4.432 4.350 -0.003 0.000 0.254 116 E C 0.749 177.354 176.600 0.009 0.000 1.213 116 E CA -0.090 56.320 56.400 0.016 0.000 0.995 116 E CB 1.022 30.731 29.700 0.014 0.000 1.233 116 E HN 0.017 nan 8.360 nan 0.000 0.556 117 K N -0.105 120.298 120.400 0.004 0.000 2.076 117 K HA -0.040 4.278 4.320 -0.003 0.000 0.204 117 K C -0.277 176.324 176.600 0.002 0.000 1.051 117 K CA 1.186 57.475 56.287 0.004 0.000 0.949 117 K CB 0.182 32.685 32.500 0.005 0.000 0.726 117 K HN 0.375 nan 8.250 nan 0.000 0.443 118 D N 1.296 121.697 120.400 0.001 0.000 3.072 118 D HA 0.063 4.701 4.640 -0.003 0.000 0.250 118 D C 0.668 176.960 176.300 -0.012 0.000 1.304 118 D CA 0.009 54.006 54.000 -0.006 0.000 0.861 118 D CB 0.454 41.256 40.800 0.004 0.000 1.062 118 D HN 0.208 nan 8.370 nan 0.000 0.481 119 R N 0.272 120.766 120.500 -0.010 0.000 2.080 119 R HA -0.154 4.184 4.340 -0.003 0.000 0.236 119 R C 1.823 178.104 176.300 -0.030 0.000 1.137 119 R CA 0.934 57.036 56.100 0.003 0.000 0.943 119 R CB -0.129 30.170 30.300 -0.001 0.000 0.846 119 R HN 0.111 nan 8.270 nan 0.000 0.431 120 Q N 0.584 120.323 119.800 -0.101 0.000 2.217 120 Q HA -0.172 4.167 4.340 -0.003 0.000 0.209 120 Q C 2.215 178.043 176.000 -0.287 0.000 0.988 120 Q CA 1.280 56.953 55.803 -0.216 0.000 0.878 120 Q CB -0.717 27.819 28.738 -0.337 0.000 0.909 120 Q HN 0.241 nan 8.270 nan 0.000 0.424 121 V N 0.369 120.156 119.914 -0.210 0.000 2.490 121 V HA -0.201 3.918 4.120 -0.003 0.000 0.250 121 V C 1.971 178.188 176.094 0.204 0.000 1.061 121 V CA 1.136 63.410 62.300 -0.044 0.000 1.064 121 V CB -0.164 31.693 31.823 0.057 0.000 0.670 121 V HN 0.232 nan 8.190 nan 0.000 0.461 122 L N -0.594 120.723 121.223 0.157 0.000 2.102 122 L HA -0.013 4.326 4.340 -0.003 0.000 0.202 122 L C 2.431 179.373 176.870 0.119 0.000 1.076 122 L CA 1.760 56.727 54.840 0.212 0.000 0.761 122 L CB -1.636 40.543 42.059 0.200 0.000 0.921 122 L HN 0.397 nan 8.230 nan 0.000 0.444 123 E N -0.356 119.867 120.200 0.039 0.000 2.160 123 E HA -0.244 4.104 4.350 -0.003 0.000 0.195 123 E C 0.636 177.245 176.600 0.015 0.000 0.991 123 E CA 1.347 57.733 56.400 -0.024 0.000 0.810 123 E CB 0.048 29.724 29.700 -0.040 0.000 0.742 123 E HN 0.280 nan 8.360 nan 0.000 0.466 124 D N -1.093 119.352 120.400 0.074 0.000 2.559 124 D HA 0.027 4.665 4.640 -0.003 0.000 0.234 124 D C 0.569 177.002 176.300 0.222 0.000 1.226 124 D CA -0.382 53.702 54.000 0.140 0.000 0.830 124 D CB -0.187 40.733 40.800 0.200 0.000 1.028 124 D HN -0.032 nan 8.370 nan 0.000 0.492 125 F N 1.381 121.392 119.950 0.101 0.000 2.184 125 F HA -0.074 4.451 4.527 -0.002 0.000 0.301 125 F C -1.083 174.821 175.800 0.173 0.000 1.076 125 F CA 1.075 59.187 58.000 0.187 0.000 1.295 125 F CB -0.778 38.416 39.000 0.323 0.000 1.026 125 F HN 0.140 nan 8.300 nan 0.000 0.494 126 P HA -0.148 nan 4.420 nan 0.000 0.218 126 P C 1.631 178.925 177.300 -0.010 0.000 1.148 126 P CA 2.337 65.483 63.100 0.077 0.000 0.822 126 P CB -0.204 31.556 31.700 0.100 0.000 0.784 127 T N -0.737 113.830 114.554 0.021 0.000 2.746 127 T HA -0.097 4.251 4.350 -0.003 0.000 0.267 127 T C 1.733 176.405 174.700 -0.045 0.000 1.039 127 T CA 1.123 63.233 62.100 0.015 0.000 1.142 127 T CB -0.815 68.101 68.868 0.079 0.000 0.866 127 T HN 0.108 nan 8.240 nan 0.000 0.444 128 I N 1.881 122.383 120.570 -0.113 0.000 2.286 128 I HA -0.145 4.023 4.170 -0.003 0.000 0.245 128 I C 2.801 178.752 176.117 -0.276 0.000 1.104 128 I CA 1.241 62.428 61.300 -0.188 0.000 1.397 128 I CB -0.470 37.396 38.000 -0.224 0.000 1.072 128 I HN 0.312 nan 8.210 nan 0.000 0.417 129 S N 1.187 116.599 115.700 -0.479 0.000 2.402 129 S HA -0.152 4.316 4.470 -0.003 0.000 0.229 129 S C 1.967 176.546 174.600 -0.035 0.000 1.021 129 S CA 0.600 58.622 58.200 -0.297 0.000 0.974 129 S CB -0.697 62.326 63.200 -0.295 0.000 0.800 129 S HN 0.320 nan 8.310 nan 0.000 0.484 130 L N 2.271 123.467 121.223 -0.045 0.000 1.970 130 L HA -0.031 4.307 4.340 -0.003 0.000 0.212 130 L C 2.483 179.355 176.870 0.003 0.000 1.071 130 L CA 2.004 56.843 54.840 -0.002 0.000 0.751 130 L CB -0.991 41.068 42.059 -0.001 0.000 0.889 130 L HN 0.143 nan 8.230 nan 0.000 0.432 131 E N -0.900 119.299 120.200 -0.001 0.000 2.204 131 E HA -0.247 4.101 4.350 -0.003 0.000 0.195 131 E C 2.084 178.699 176.600 0.026 0.000 0.990 131 E CA 1.232 57.636 56.400 0.007 0.000 0.821 131 E CB -0.466 29.233 29.700 -0.002 0.000 0.750 131 E HN 0.609 nan 8.360 nan 0.000 0.477 132 F N 1.794 121.687 119.950 -0.095 0.000 2.186 132 F HA -0.088 4.437 4.527 -0.003 0.000 0.299 132 F C 2.073 177.827 175.800 -0.076 0.000 1.090 132 F CA 1.237 59.184 58.000 -0.089 0.000 1.307 132 F CB 0.066 38.972 39.000 -0.156 0.000 1.019 132 F HN -0.162 nan 8.300 nan 0.000 0.489 133 R N 0.093 120.469 120.500 -0.206 0.000 2.235 133 R HA -0.045 4.293 4.340 -0.003 0.000 0.213 133 R C 1.349 177.551 176.300 -0.163 0.000 1.059 133 R CA 0.768 56.723 56.100 -0.241 0.000 0.997 133 R CB -0.427 29.851 30.300 -0.036 0.000 0.884 133 R HN 0.287 nan 8.270 nan 0.000 0.462 134 N N 0.442 119.075 118.700 -0.111 0.000 2.463 134 N HA 0.035 4.773 4.740 -0.003 0.000 0.181 134 N C 0.425 175.901 175.510 -0.058 0.000 1.078 134 N CA 0.397 53.412 53.050 -0.058 0.000 0.902 134 N CB 0.230 38.706 38.487 -0.019 0.000 0.970 134 N HN 0.120 nan 8.380 nan 0.000 0.451 135 L N 0.870 122.027 121.223 -0.109 0.000 2.464 135 L HA 0.194 4.532 4.340 -0.003 0.000 0.264 135 L C 0.831 177.677 176.870 -0.040 0.000 1.199 135 L CA -0.669 54.156 54.840 -0.025 0.000 0.818 135 L CB 0.254 42.289 42.059 -0.041 0.000 1.102 135 L HN -0.002 nan 8.230 nan 0.000 0.473 136 A N 1.387 124.229 122.820 0.037 0.000 2.511 136 A HA 0.062 4.381 4.320 -0.003 0.000 0.242 136 A C 1.294 178.759 177.584 -0.198 0.000 1.069 136 A CA -0.225 51.724 52.037 -0.147 0.000 0.763 136 A CB 0.062 18.842 19.000 -0.366 0.000 1.001 136 A HN 0.915 nan 8.150 nan 0.000 0.498 137 E N 2.990 123.090 120.200 -0.167 0.000 2.171 137 E HA -0.329 4.019 4.350 -0.003 0.000 0.197 137 E C 1.425 177.944 176.600 -0.134 0.000 0.997 137 E CA 1.656 57.982 56.400 -0.124 0.000 0.810 137 E CB -0.413 29.238 29.700 -0.082 0.000 0.738 137 E HN 0.900 nan 8.360 nan 0.000 0.467 138 K N 0.164 120.416 120.400 -0.247 0.000 2.209 138 K HA -0.161 4.157 4.320 -0.003 0.000 0.204 138 K C 1.537 178.055 176.600 -0.137 0.000 1.048 138 K CA 1.307 57.455 56.287 -0.232 0.000 0.940 138 K CB -0.303 31.997 32.500 -0.333 0.000 0.729 138 K HN 0.109 nan 8.250 nan 0.000 0.451 139 Y N 1.970 122.241 120.300 -0.049 0.000 2.231 139 Y HA 0.027 4.576 4.550 -0.003 0.000 0.294 139 Y C 2.535 178.400 175.900 -0.058 0.000 1.120 139 Y CA 0.318 58.378 58.100 -0.066 0.000 1.141 139 Y CB -0.767 37.651 38.460 -0.071 0.000 1.022 139 Y HN 0.084 nan 8.280 nan 0.000 0.523 140 Q N -0.295 119.528 119.800 0.038 0.000 2.077 140 Q HA -0.203 4.135 4.340 -0.003 0.000 0.206 140 Q C 2.111 178.243 176.000 0.220 0.000 0.989 140 Q CA 2.569 58.372 55.803 0.000 0.000 0.853 140 Q CB -0.489 28.122 28.738 -0.211 0.000 0.907 140 Q HN 0.433 nan 8.270 nan 0.000 0.418 141 T N 0.537 115.167 114.554 0.127 0.000 2.653 141 T HA -0.176 4.172 4.350 -0.003 0.000 0.268 141 T C 1.980 176.753 174.700 0.121 0.000 1.035 141 T CA 1.630 63.803 62.100 0.122 0.000 1.154 141 T CB -0.394 68.506 68.868 0.053 0.000 0.862 141 T HN 0.071 nan 8.240 nan 0.000 0.441 142 V N 1.215 121.178 119.914 0.083 0.000 2.261 142 V HA -0.132 3.986 4.120 -0.003 0.000 0.246 142 V C 2.418 178.516 176.094 0.007 0.000 1.047 142 V CA 1.551 63.868 62.300 0.028 0.000 1.015 142 V CB -0.626 31.183 31.823 -0.023 0.000 0.642 142 V HN 0.484 nan 8.190 nan 0.000 0.446 143 I N 0.495 121.072 120.570 0.011 0.000 2.179 143 I HA -0.247 3.922 4.170 -0.003 0.000 0.242 143 I C 2.693 178.932 176.117 0.204 0.000 1.088 143 I CA 1.553 62.874 61.300 0.035 0.000 1.357 143 I CB -0.669 37.452 38.000 0.201 0.000 1.051 143 I HN 0.293 nan 8.210 nan 0.000 0.409 144 A N 0.538 123.530 122.820 0.288 0.000 1.902 144 A HA -0.314 4.004 4.320 -0.003 0.000 0.217 144 A C 1.997 179.709 177.584 0.213 0.000 1.181 144 A CA 2.405 54.611 52.037 0.283 0.000 0.623 144 A CB -0.804 18.458 19.000 0.437 0.000 0.818 144 A HN 0.486 nan 8.150 nan 0.000 0.443 145 D N -0.484 120.017 120.400 0.167 0.000 2.117 145 D HA -0.146 4.492 4.640 -0.003 0.000 0.197 145 D C 1.708 178.068 176.300 0.100 0.000 0.987 145 D CA 1.347 55.414 54.000 0.112 0.000 0.829 145 D CB -0.089 40.765 40.800 0.090 0.000 0.961 145 D HN 0.284 nan 8.370 nan 0.000 0.460 146 I N 0.504 121.150 120.570 0.127 0.000 2.252 146 I HA -0.220 3.948 4.170 -0.003 0.000 0.245 146 I C 2.468 178.665 176.117 0.134 0.000 1.102 146 I CA 0.586 61.970 61.300 0.140 0.000 1.385 146 I CB -1.314 36.825 38.000 0.232 0.000 1.064 146 I HN 0.298 nan 8.210 nan 0.000 0.414 147 C N 0.368 119.778 119.300 0.183 0.000 2.425 147 C HA -0.148 4.310 4.460 -0.003 0.000 0.277 147 C C 3.052 178.099 174.990 0.094 0.000 1.280 147 C CA 0.752 59.887 59.018 0.196 0.000 1.744 147 C CB -1.009 26.923 27.740 0.320 0.000 1.989 147 C HN 0.467 nan 8.230 nan 0.000 0.491 148 R N 0.787 121.287 120.500 -0.000 0.000 2.062 148 R HA -0.095 4.243 4.340 -0.003 0.000 0.231 148 R C 2.470 178.691 176.300 -0.132 0.000 1.136 148 R CA 1.395 57.322 56.100 -0.288 0.000 0.948 148 R CB -0.265 29.766 30.300 -0.448 0.000 0.845 148 R HN 0.501 nan 8.270 nan 0.000 0.430 149 R N -0.026 120.461 120.500 -0.022 0.000 2.096 149 R HA -0.146 4.192 4.340 -0.003 0.000 0.235 149 R C 2.379 178.729 176.300 0.083 0.000 1.127 149 R CA 1.848 57.989 56.100 0.068 0.000 0.968 149 R CB -0.338 30.037 30.300 0.126 0.000 0.861 149 R HN 0.341 nan 8.270 nan 0.000 0.440 150 M N 0.145 119.765 119.600 0.034 0.000 2.132 150 M HA -0.065 4.413 4.480 -0.003 0.000 0.263 150 M C 2.111 178.349 176.300 -0.104 0.000 1.065 150 M CA 1.925 57.211 55.300 -0.024 0.000 1.122 150 M CB -0.242 32.320 32.600 -0.063 0.000 1.365 150 M HN 0.247 nan 8.290 nan 0.000 0.411 151 G N 1.120 109.872 108.800 -0.080 0.000 2.459 151 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.217 151 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.217 151 G C 1.329 176.189 174.900 -0.068 0.000 1.183 151 G CA 1.018 46.065 45.100 -0.088 0.000 0.776 151 G HN 0.422 nan 8.290 nan 0.000 0.552 152 I N 1.985 122.560 120.570 0.009 0.000 2.151 152 I HA -0.161 4.008 4.170 -0.003 0.000 0.243 152 I C 3.050 179.043 176.117 -0.208 0.000 1.080 152 I CA 1.581 62.913 61.300 0.053 0.000 1.339 152 I CB -1.653 36.349 38.000 0.004 0.000 1.039 152 I HN 0.251 nan 8.210 nan 0.000 0.409 153 G N 0.743 109.215 108.800 -0.548 0.000 2.418 153 G HA2 -0.221 3.738 3.960 -0.003 0.000 0.217 153 G HA3 -0.221 3.738 3.960 -0.003 0.000 0.217 153 G C 1.679 176.382 174.900 -0.328 0.000 1.158 153 G CA 0.563 44.948 45.100 -1.192 0.000 0.771 153 G HN 0.236 nan 8.290 nan 0.000 0.545 154 M N 0.976 120.476 119.600 -0.168 0.000 2.086 154 M HA -0.018 4.461 4.480 -0.003 0.000 0.261 154 M C 3.082 179.397 176.300 0.025 0.000 1.067 154 M CA 1.530 56.836 55.300 0.010 0.000 1.116 154 M CB -0.830 31.726 32.600 -0.075 0.000 1.348 154 M HN 0.307 nan 8.290 nan 0.000 0.407 155 A N 0.404 123.150 122.820 -0.123 0.000 1.877 155 A HA -0.220 4.098 4.320 -0.003 0.000 0.216 155 A C 2.069 179.628 177.584 -0.041 0.000 1.186 155 A CA 2.065 54.004 52.037 -0.164 0.000 0.620 155 A CB -0.934 17.785 19.000 -0.468 0.000 0.822 155 A HN 0.609 nan 8.150 nan 0.000 0.443 156 E N -1.275 118.909 120.200 -0.027 0.000 2.097 156 E HA -0.220 4.128 4.350 -0.003 0.000 0.196 156 E C 1.214 177.748 176.600 -0.110 0.000 1.000 156 E CA 1.583 57.944 56.400 -0.066 0.000 0.804 156 E CB -0.212 29.427 29.700 -0.101 0.000 0.740 156 E HN 0.645 nan 8.360 nan 0.000 0.454 157 F N -0.272 119.729 119.950 0.085 0.000 2.727 157 F HA 0.087 4.613 4.527 -0.002 0.000 0.302 157 F C 1.585 177.408 175.800 0.040 0.000 1.097 157 F CA -0.299 57.772 58.000 0.119 0.000 1.330 157 F CB 0.247 39.403 39.000 0.259 0.000 1.084 157 F HN 0.117 nan 8.300 nan 0.000 0.578 158 L N 1.069 122.384 121.223 0.153 0.000 2.046 158 L HA -0.175 4.163 4.340 -0.003 0.000 0.208 158 L C 1.736 178.610 176.870 0.008 0.000 1.077 158 L CA 2.033 56.910 54.840 0.061 0.000 0.747 158 L CB -0.549 41.519 42.059 0.016 0.000 0.896 158 L HN 0.197 nan 8.230 nan 0.000 0.432 159 D N -1.331 119.073 120.400 0.007 0.000 2.501 159 D HA 0.106 4.744 4.640 -0.003 0.000 0.226 159 D C 0.117 176.431 176.300 0.022 0.000 1.198 159 D CA -0.257 53.744 54.000 0.002 0.000 0.830 159 D CB -0.146 40.653 40.800 -0.002 0.000 1.014 159 D HN 0.513 nan 8.370 nan 0.000 0.496 160 K N -0.994 119.427 120.400 0.035 0.000 2.482 160 K HA 0.335 4.654 4.320 -0.003 0.000 0.257 160 K C -0.776 175.916 176.600 0.154 0.000 0.969 160 K CA -0.792 55.541 56.287 0.077 0.000 0.842 160 K CB 1.675 34.167 32.500 -0.013 0.000 1.359 160 K HN -0.124 nan 8.250 nan 0.000 0.441 161 H N 0.586 119.697 119.070 0.069 0.000 2.629 161 H HA 0.135 4.690 4.556 -0.002 0.000 0.357 161 H C -0.352 175.104 175.328 0.214 0.000 1.121 161 H CA -0.488 55.639 56.048 0.132 0.000 1.406 161 H CB 1.647 31.482 29.762 0.121 0.000 1.456 161 H HN 0.211 nan 8.280 nan 0.000 0.579 162 V N 4.188 124.311 119.914 0.348 0.000 2.439 162 V HA -0.062 4.057 4.120 -0.003 0.000 0.271 162 V C 1.371 177.643 176.094 0.296 0.000 1.040 162 V CA 0.232 62.789 62.300 0.428 0.000 1.002 162 V CB 0.951 32.984 31.823 0.349 0.000 1.000 162 V HN 0.930 nan 8.190 nan 0.000 0.477 163 T N 1.987 116.695 114.554 0.257 0.000 3.207 163 T HA 0.079 4.427 4.350 -0.003 0.000 0.229 163 T C 1.020 175.759 174.700 0.066 0.000 0.999 163 T CA 0.592 62.761 62.100 0.115 0.000 1.386 163 T CB -0.175 68.743 68.868 0.082 0.000 1.130 163 T HN 0.680 nan 8.240 nan 0.000 0.435 164 S N 1.098 116.860 115.700 0.104 0.000 2.645 164 S HA 0.302 4.771 4.470 -0.003 0.000 0.266 164 S C 0.904 175.595 174.600 0.153 0.000 1.258 164 S CA -0.714 57.538 58.200 0.087 0.000 0.990 164 S CB 0.991 64.243 63.200 0.085 0.000 0.967 164 S HN 0.525 nan 8.310 nan 0.000 0.556 165 E N 0.565 120.847 120.200 0.136 0.000 2.204 165 E HA -0.165 4.184 4.350 -0.003 0.000 0.195 165 E C 2.058 178.822 176.600 0.273 0.000 0.990 165 E CA 1.078 57.617 56.400 0.233 0.000 0.821 165 E CB -0.121 29.681 29.700 0.170 0.000 0.750 165 E HN 0.619 nan 8.360 nan 0.000 0.477 166 Q N 0.813 120.724 119.800 0.186 0.000 2.124 166 Q HA -0.148 4.191 4.340 -0.003 0.000 0.202 166 Q C 1.688 177.819 176.000 0.218 0.000 0.977 166 Q CA 1.023 56.923 55.803 0.162 0.000 0.850 166 Q CB -0.269 28.535 28.738 0.111 0.000 0.901 166 Q HN 0.294 nan 8.270 nan 0.000 0.429 167 E N -0.359 120.010 120.200 0.282 0.000 2.285 167 E HA -0.105 4.243 4.350 -0.003 0.000 0.194 167 E C 1.547 178.411 176.600 0.440 0.000 0.997 167 E CA 0.227 56.875 56.400 0.414 0.000 0.845 167 E CB -0.131 29.839 29.700 0.450 0.000 0.782 167 E HN 0.420 nan 8.360 nan 0.000 0.491 168 W N 2.519 123.917 121.300 0.163 0.000 2.409 168 W HA -0.110 4.548 4.660 -0.003 0.000 0.299 168 W C 1.306 177.874 176.519 0.082 0.000 1.203 168 W CA 1.108 58.525 57.345 0.120 0.000 1.298 168 W CB -0.260 29.263 29.460 0.106 0.000 1.127 168 W HN -0.020 nan 8.180 nan 0.000 0.528 169 D N 0.019 120.516 120.400 0.163 0.000 2.117 169 D HA -0.203 4.436 4.640 -0.003 0.000 0.197 169 D C 1.886 178.179 176.300 -0.012 0.000 0.987 169 D CA 1.786 55.786 54.000 0.000 0.000 0.829 169 D CB -0.444 40.392 40.800 0.060 0.000 0.961 169 D HN 0.087 nan 8.370 nan 0.000 0.460 170 K N -0.179 120.265 120.400 0.074 0.000 2.032 170 K HA -0.208 4.110 4.320 -0.003 0.000 0.209 170 K C 2.197 178.797 176.600 -0.001 0.000 1.048 170 K CA 1.026 57.350 56.287 0.061 0.000 0.927 170 K CB -0.612 32.079 32.500 0.318 0.000 0.712 170 K HN 0.130 nan 8.250 nan 0.000 0.441 171 Y N 0.484 120.605 120.300 -0.299 0.000 2.114 171 Y HA -0.270 4.278 4.550 -0.003 0.000 0.284 171 Y C 2.149 177.917 175.900 -0.220 0.000 1.143 171 Y CA 1.750 59.535 58.100 -0.526 0.000 1.135 171 Y CB -0.746 37.226 38.460 -0.813 0.000 0.980 171 Y HN 0.195 nan 8.280 nan 0.000 0.499 172 C N 0.003 119.111 119.300 -0.320 0.000 2.413 172 C HA -0.226 4.232 4.460 -0.003 0.000 0.277 172 C C 2.649 177.415 174.990 -0.372 0.000 1.265 172 C CA 1.763 60.525 59.018 -0.427 0.000 1.752 172 C CB -1.790 25.671 27.740 -0.464 0.000 1.998 172 C HN 0.815 nan 8.230 nan 0.000 0.489 173 H N -0.819 118.046 119.070 -0.341 0.000 2.321 173 H HA -0.184 4.370 4.556 -0.003 0.000 0.300 173 H C 1.988 177.153 175.328 -0.272 0.000 1.087 173 H CA 2.113 57.978 56.048 -0.304 0.000 1.319 173 H CB -0.499 29.069 29.762 -0.323 0.000 1.379 173 H HN 0.507 nan 8.280 nan 0.000 0.501 174 Y N -0.030 120.065 120.300 -0.340 0.000 2.165 174 Y HA -0.161 4.387 4.550 -0.003 0.000 0.286 174 Y C 2.826 178.460 175.900 -0.444 0.000 1.155 174 Y CA 1.743 59.634 58.100 -0.349 0.000 1.164 174 Y CB -0.440 37.913 38.460 -0.178 0.000 0.978 174 Y HN 0.380 nan 8.280 nan 0.000 0.513 175 V N -4.404 115.257 119.914 -0.423 0.000 3.644 175 V HA 0.517 4.635 4.120 -0.003 0.000 0.267 175 V C 1.295 177.155 176.094 -0.389 0.000 1.277 175 V CA 0.996 63.033 62.300 -0.439 0.000 1.096 175 V CB 0.095 31.555 31.823 -0.604 0.000 0.828 175 V HN 0.183 nan 8.190 nan 0.000 0.446 176 A N 0.301 122.886 122.820 -0.391 0.000 1.895 176 A HA 0.531 4.850 4.320 -0.003 0.000 0.198 176 A C 1.981 179.383 177.584 -0.304 0.000 1.709 176 A CA 0.837 52.671 52.037 -0.338 0.000 1.194 176 A CB -0.540 18.250 19.000 -0.350 0.000 1.260 176 A HN 0.536 nan 8.150 nan 0.000 0.441 177 G N 0.657 109.254 108.800 -0.339 0.000 2.433 177 G HA2 -0.162 3.797 3.960 -0.003 0.000 0.216 177 G HA3 -0.162 3.797 3.960 -0.003 0.000 0.216 177 G C 1.465 176.199 174.900 -0.278 0.000 1.186 177 G CA 1.262 46.191 45.100 -0.285 0.000 0.779 177 G HN 0.355 nan 8.290 nan 0.000 0.543 178 L N 0.383 121.359 121.223 -0.412 0.000 2.187 178 L HA -0.098 4.240 4.340 -0.003 0.000 0.213 178 L C 2.951 179.780 176.870 -0.068 0.000 1.100 178 L CA 0.318 55.010 54.840 -0.247 0.000 0.765 178 L CB -0.325 41.584 42.059 -0.250 0.000 0.904 178 L HN 0.109 nan 8.230 nan 0.000 0.437 179 V N -0.104 119.744 119.914 -0.109 0.000 2.427 179 V HA -0.172 3.947 4.120 -0.003 0.000 0.248 179 V C 2.589 178.702 176.094 0.031 0.000 1.051 179 V CA 1.896 64.175 62.300 -0.035 0.000 1.048 179 V CB -1.084 30.616 31.823 -0.206 0.000 0.666 179 V HN 0.557 nan 8.190 nan 0.000 0.456 180 G N 0.350 109.109 108.800 -0.069 0.000 2.402 180 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.216 180 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.216 180 G C 1.460 176.352 174.900 -0.014 0.000 1.162 180 G CA 0.803 45.856 45.100 -0.078 0.000 0.777 180 G HN 0.375 nan 8.290 nan 0.000 0.539 181 I N 1.970 122.538 120.570 -0.003 0.000 2.226 181 I HA -0.088 4.081 4.170 -0.003 0.000 0.245 181 I C 3.010 179.148 176.117 0.035 0.000 1.100 181 I CA 1.360 62.681 61.300 0.036 0.000 1.374 181 I CB -1.678 36.343 38.000 0.035 0.000 1.057 181 I HN 0.217 nan 8.210 nan 0.000 0.413 182 G N 1.266 110.107 108.800 0.067 0.000 2.433 182 G HA2 -0.186 3.773 3.960 -0.003 0.000 0.216 182 G HA3 -0.186 3.773 3.960 -0.003 0.000 0.216 182 G C 1.873 176.712 174.900 -0.102 0.000 1.186 182 G CA 0.487 45.602 45.100 0.024 0.000 0.779 182 G HN 0.297 nan 8.290 nan 0.000 0.543 183 L N 0.708 121.926 121.223 -0.007 0.000 1.990 183 L HA -0.155 4.183 4.340 -0.003 0.000 0.213 183 L C 3.263 179.657 176.870 -0.793 0.000 1.072 183 L CA 1.522 56.141 54.840 -0.369 0.000 0.755 183 L CB -0.517 41.445 42.059 -0.161 0.000 0.889 183 L HN 0.191 nan 8.230 nan 0.000 0.432 184 S N -0.535 114.989 115.700 -0.293 0.000 2.374 184 S HA -0.215 4.253 4.470 -0.003 0.000 0.227 184 S C 1.997 176.609 174.600 0.021 0.000 1.037 184 S CA 1.370 59.581 58.200 0.018 0.000 1.024 184 S CB -0.305 63.051 63.200 0.260 0.000 0.861 184 S HN 0.366 nan 8.310 nan 0.000 0.456 185 R N 0.549 121.036 120.500 -0.021 0.000 2.092 185 R HA 0.059 4.398 4.340 -0.003 0.000 0.231 185 R C 2.242 178.564 176.300 0.037 0.000 1.119 185 R CA 0.891 57.006 56.100 0.026 0.000 0.970 185 R CB -0.487 29.822 30.300 0.015 0.000 0.864 185 R HN 0.378 nan 8.270 nan 0.000 0.440 186 L N -0.205 120.968 121.223 -0.083 0.000 2.056 186 L HA -0.150 4.189 4.340 -0.003 0.000 0.207 186 L C 2.174 179.141 176.870 0.163 0.000 1.078 186 L CA 1.061 55.886 54.840 -0.025 0.000 0.749 186 L CB -0.414 41.494 42.059 -0.253 0.000 0.901 186 L HN 0.066 nan 8.230 nan 0.000 0.433 187 F N 0.300 120.326 119.950 0.127 0.000 2.095 187 F HA -0.206 4.320 4.527 -0.003 0.000 0.298 187 F C 2.839 178.740 175.800 0.168 0.000 1.104 187 F CA 1.208 59.301 58.000 0.156 0.000 1.232 187 F CB -1.348 37.753 39.000 0.167 0.000 0.987 187 F HN -0.010 nan 8.300 nan 0.000 0.475 188 S N -0.066 115.829 115.700 0.327 0.000 2.383 188 S HA -0.083 4.385 4.470 -0.003 0.000 0.227 188 S C 2.326 177.030 174.600 0.174 0.000 1.026 188 S CA 0.898 59.223 58.200 0.208 0.000 0.981 188 S CB -0.647 62.645 63.200 0.153 0.000 0.818 188 S HN 0.343 nan 8.310 nan 0.000 0.472 189 A N 1.688 124.632 122.820 0.208 0.000 2.015 189 A HA -0.070 4.248 4.320 -0.003 0.000 0.219 189 A C 2.276 180.003 177.584 0.239 0.000 1.163 189 A CA 1.735 53.889 52.037 0.195 0.000 0.646 189 A CB -0.665 18.479 19.000 0.241 0.000 0.806 189 A HN 0.603 nan 8.150 nan 0.000 0.448 190 S N -1.701 114.211 115.700 0.353 0.000 2.470 190 S HA 0.036 4.504 4.470 -0.003 0.000 0.225 190 S C 0.695 175.297 174.600 0.003 0.000 1.006 190 S CA 0.918 59.307 58.200 0.315 0.000 0.934 190 S CB -0.202 63.302 63.200 0.506 0.000 0.778 190 S HN 0.615 nan 8.310 nan 0.000 0.517 191 E N -1.155 119.069 120.200 0.039 0.000 4.047 191 E HA -0.187 4.161 4.350 -0.003 0.000 0.340 191 E C 0.066 176.594 176.600 -0.119 0.000 0.720 191 E CA 0.880 57.242 56.400 -0.063 0.000 1.320 191 E CB -2.154 27.467 29.700 -0.131 0.000 1.685 191 E HN 0.605 nan 8.360 nan 0.000 0.416 192 F N 1.049 121.041 119.950 0.070 0.000 2.407 192 F HA 0.026 4.552 4.527 -0.003 0.000 0.299 192 F C 1.294 177.103 175.800 0.015 0.000 1.097 192 F CA 0.941 58.958 58.000 0.028 0.000 1.422 192 F CB 0.387 39.391 39.000 0.006 0.000 1.067 192 F HN -0.097 nan 8.300 nan 0.000 0.539 193 E N -0.204 120.117 120.200 0.201 0.000 2.266 193 E HA 0.145 4.493 4.350 -0.003 0.000 0.268 193 E C -1.154 175.510 176.600 0.106 0.000 0.879 193 E CA -0.777 55.704 56.400 0.135 0.000 0.762 193 E CB 1.665 31.461 29.700 0.160 0.000 1.199 193 E HN -0.062 nan 8.360 nan 0.000 0.422 194 D N 2.287 122.727 120.400 0.066 0.000 2.443 194 D HA -0.040 4.598 4.640 -0.003 0.000 0.234 194 D C -1.135 175.204 176.300 0.064 0.000 1.172 194 D CA -0.714 53.315 54.000 0.048 0.000 0.878 194 D CB 0.825 41.642 40.800 0.028 0.000 1.204 194 D HN 0.090 nan 8.370 nan 0.000 0.453 195 P HA -0.170 nan 4.420 nan 0.000 0.219 195 P C 1.590 178.926 177.300 0.060 0.000 1.146 195 P CA 0.618 63.752 63.100 0.058 0.000 0.808 195 P CB 0.099 31.822 31.700 0.039 0.000 0.779 196 L N 0.361 121.612 121.223 0.047 0.000 2.043 196 L HA -0.154 4.185 4.340 -0.003 0.000 0.212 196 L C 2.323 179.227 176.870 0.057 0.000 1.075 196 L CA 1.827 56.692 54.840 0.043 0.000 0.752 196 L CB -1.433 40.641 42.059 0.025 0.000 0.891 196 L HN -0.231 nan 8.230 nan 0.000 0.432 197 V N 0.512 120.461 119.914 0.060 0.000 2.324 197 V HA -0.279 3.839 4.120 -0.003 0.000 0.250 197 V C 2.596 178.784 176.094 0.156 0.000 1.060 197 V CA 2.015 64.363 62.300 0.080 0.000 1.042 197 V CB -1.706 30.182 31.823 0.109 0.000 0.650 197 V HN 0.681 nan 8.190 nan 0.000 0.450 198 G N -1.256 107.628 108.800 0.141 0.000 2.511 198 G HA2 -0.127 3.832 3.960 -0.003 0.000 0.217 198 G HA3 -0.127 3.832 3.960 -0.003 0.000 0.217 198 G C 1.440 176.402 174.900 0.104 0.000 1.133 198 G CA 0.471 45.648 45.100 0.128 0.000 0.792 198 G HN 0.571 nan 8.290 nan 0.000 0.539 199 E N 0.085 120.339 120.200 0.090 0.000 2.076 199 E HA -0.055 4.293 4.350 -0.003 0.000 0.190 199 E C 0.478 177.127 176.600 0.081 0.000 0.979 199 E CA 0.344 56.789 56.400 0.074 0.000 0.807 199 E CB 0.109 29.843 29.700 0.058 0.000 0.761 199 E HN 0.148 nan 8.360 nan 0.000 0.454 200 D N 0.973 121.432 120.400 0.098 0.000 2.545 200 D HA -0.022 4.616 4.640 -0.003 0.000 0.227 200 D C 0.783 177.163 176.300 0.134 0.000 1.150 200 D CA 0.138 54.203 54.000 0.108 0.000 1.046 200 D CB 0.351 41.219 40.800 0.113 0.000 1.098 200 D HN 0.090 nan 8.370 nan 0.000 0.502 201 T N -0.072 114.545 114.554 0.104 0.000 2.833 201 T HA -0.220 4.128 4.350 -0.003 0.000 0.269 201 T C 1.655 176.410 174.700 0.091 0.000 1.054 201 T CA 0.947 63.106 62.100 0.099 0.000 1.135 201 T CB 0.024 68.941 68.868 0.082 0.000 0.869 201 T HN 0.235 nan 8.240 nan 0.000 0.466 202 E N 1.294 121.544 120.200 0.083 0.000 2.058 202 E HA -0.133 4.215 4.350 -0.003 0.000 0.194 202 E C 2.437 179.090 176.600 0.089 0.000 0.997 202 E CA 1.149 57.593 56.400 0.074 0.000 0.801 202 E CB -0.214 29.524 29.700 0.065 0.000 0.746 202 E HN 0.256 nan 8.360 nan 0.000 0.450 203 R N -0.029 120.549 120.500 0.129 0.000 2.066 203 R HA 0.112 4.450 4.340 -0.003 0.000 0.232 203 R C 2.174 178.547 176.300 0.121 0.000 1.131 203 R CA 1.545 57.753 56.100 0.180 0.000 0.955 203 R CB -1.078 29.397 30.300 0.292 0.000 0.851 203 R HN 0.283 nan 8.270 nan 0.000 0.432 204 A N 0.270 123.175 122.820 0.142 0.000 1.933 204 A HA -0.214 4.104 4.320 -0.003 0.000 0.218 204 A C 1.999 179.514 177.584 -0.115 0.000 1.175 204 A CA 1.923 53.928 52.037 -0.054 0.000 0.628 204 A CB -0.754 18.311 19.000 0.108 0.000 0.814 204 A HN 0.473 nan 8.150 nan 0.000 0.444 205 N N -0.026 118.658 118.700 -0.027 0.000 2.106 205 N HA -0.120 4.618 4.740 -0.003 0.000 0.188 205 N C 1.809 177.261 175.510 -0.097 0.000 1.029 205 N CA 1.902 54.930 53.050 -0.037 0.000 0.848 205 N CB -0.227 38.293 38.487 0.055 0.000 1.007 205 N HN 0.311 nan 8.380 nan 0.000 0.423 206 S N 0.048 115.717 115.700 -0.051 0.000 2.383 206 S HA -0.127 4.342 4.470 -0.003 0.000 0.229 206 S C 1.901 176.418 174.600 -0.139 0.000 1.030 206 S CA 1.005 59.175 58.200 -0.049 0.000 1.002 206 S CB -0.254 62.998 63.200 0.086 0.000 0.829 206 S HN 0.362 nan 8.310 nan 0.000 0.467 207 M N 0.963 120.457 119.600 -0.177 0.000 2.080 207 M HA -0.100 4.378 4.480 -0.003 0.000 0.260 207 M C 2.520 178.702 176.300 -0.196 0.000 1.068 207 M CA 1.796 56.963 55.300 -0.222 0.000 1.109 207 M CB -1.895 30.438 32.600 -0.444 0.000 1.342 207 M HN 0.470 nan 8.290 nan 0.000 0.405 208 G N 0.107 108.766 108.800 -0.235 0.000 2.418 208 G HA2 -0.138 3.820 3.960 -0.003 0.000 0.217 208 G HA3 -0.138 3.820 3.960 -0.003 0.000 0.217 208 G C 1.645 176.357 174.900 -0.314 0.000 1.158 208 G CA 0.394 45.339 45.100 -0.258 0.000 0.771 208 G HN 0.395 nan 8.290 nan 0.000 0.545 209 L N -0.801 120.199 121.223 -0.372 0.000 2.083 209 L HA -0.014 4.324 4.340 -0.003 0.000 0.209 209 L C 2.577 179.112 176.870 -0.559 0.000 1.083 209 L CA 0.914 55.426 54.840 -0.548 0.000 0.752 209 L CB -0.544 41.046 42.059 -0.781 0.000 0.899 209 L HN 0.187 nan 8.230 nan 0.000 0.433 210 F N 1.098 120.712 119.950 -0.559 0.000 2.075 210 F HA -0.205 4.320 4.527 -0.003 0.000 0.297 210 F C 2.277 177.914 175.800 -0.273 0.000 1.113 210 F CA 1.514 59.312 58.000 -0.337 0.000 1.218 210 F CB -0.274 38.613 39.000 -0.189 0.000 0.984 210 F HN -0.141 nan 8.300 nan 0.000 0.472 211 L N -0.443 120.588 121.223 -0.320 0.000 2.017 211 L HA -0.223 4.115 4.340 -0.003 0.000 0.208 211 L C 2.508 179.148 176.870 -0.384 0.000 1.073 211 L CA 1.571 56.188 54.840 -0.370 0.000 0.745 211 L CB -0.947 40.947 42.059 -0.276 0.000 0.894 211 L HN 0.185 nan 8.230 nan 0.000 0.432 212 Q N 0.781 120.355 119.800 -0.375 0.000 2.050 212 Q HA -0.199 4.140 4.340 -0.003 0.000 0.202 212 Q C 2.130 177.920 176.000 -0.350 0.000 0.980 212 Q CA 1.787 57.375 55.803 -0.358 0.000 0.840 212 Q CB -0.030 28.473 28.738 -0.391 0.000 0.898 212 Q HN 0.313 nan 8.270 nan 0.000 0.424 213 K N -0.667 119.451 120.400 -0.471 0.000 2.026 213 K HA -0.129 4.189 4.320 -0.003 0.000 0.208 213 K C 2.209 178.672 176.600 -0.228 0.000 1.048 213 K CA 1.755 57.767 56.287 -0.458 0.000 0.929 213 K CB -0.517 31.571 32.500 -0.687 0.000 0.713 213 K HN 0.518 nan 8.250 nan 0.000 0.439 214 T N 0.251 114.589 114.554 -0.360 0.000 2.759 214 T HA -0.150 4.198 4.350 -0.003 0.000 0.269 214 T C 1.711 176.318 174.700 -0.155 0.000 1.042 214 T CA 1.454 63.378 62.100 -0.293 0.000 1.140 214 T CB -0.261 68.325 68.868 -0.470 0.000 0.864 214 T HN 0.057 nan 8.240 nan 0.000 0.455 215 N N 1.429 120.028 118.700 -0.169 0.000 2.142 215 N HA 0.090 4.828 4.740 -0.003 0.000 0.186 215 N C 1.994 177.517 175.510 0.023 0.000 1.023 215 N CA 1.306 54.298 53.050 -0.097 0.000 0.852 215 N CB -0.422 37.976 38.487 -0.149 0.000 0.998 215 N HN 0.466 nan 8.380 nan 0.000 0.424 216 I N 1.019 121.635 120.570 0.077 0.000 2.286 216 I HA -0.207 3.961 4.170 -0.003 0.000 0.248 216 I C 2.001 178.449 176.117 0.551 0.000 1.115 216 I CA 0.809 62.294 61.300 0.308 0.000 1.392 216 I CB -0.107 38.146 38.000 0.420 0.000 1.065 216 I HN 0.051 nan 8.210 nan 0.000 0.418 217 I N 0.063 120.848 120.570 0.359 0.000 2.163 217 I HA -0.277 3.891 4.170 -0.003 0.000 0.240 217 I C 2.809 179.132 176.117 0.343 0.000 1.081 217 I CA 1.135 62.653 61.300 0.362 0.000 1.353 217 I CB -0.504 37.536 38.000 0.067 0.000 1.054 217 I HN 0.197 nan 8.210 nan 0.000 0.407 218 R N 1.147 121.731 120.500 0.140 0.000 2.091 218 R HA -0.190 4.148 4.340 -0.003 0.000 0.238 218 R C 0.876 177.223 176.300 0.079 0.000 1.136 218 R CA 1.819 57.952 56.100 0.055 0.000 0.959 218 R CB -0.344 29.948 30.300 -0.013 0.000 0.856 218 R HN 0.331 nan 8.270 nan 0.000 0.437 219 D N 0.077 120.548 120.400 0.119 0.000 2.325 219 D HA -0.074 4.565 4.640 -0.003 0.000 0.234 219 D C 1.061 177.422 176.300 0.101 0.000 1.122 219 D CA -0.000 54.052 54.000 0.087 0.000 0.850 219 D CB -0.295 40.540 40.800 0.058 0.000 0.921 219 D HN 0.292 nan 8.370 nan 0.000 0.513 220 Y N 1.474 121.803 120.300 0.048 0.000 2.040 220 Y HA -0.300 4.248 4.550 -0.003 0.000 0.275 220 Y C 1.993 177.818 175.900 -0.126 0.000 1.171 220 Y CA 1.683 59.714 58.100 -0.115 0.000 1.123 220 Y CB -0.378 37.898 38.460 -0.307 0.000 0.963 220 Y HN 0.001 nan 8.280 nan 0.000 0.493 221 L N 0.267 121.383 121.223 -0.177 0.000 2.012 221 L HA -0.254 4.084 4.340 -0.003 0.000 0.210 221 L C 2.571 179.310 176.870 -0.218 0.000 1.073 221 L CA 2.318 57.023 54.840 -0.224 0.000 0.748 221 L CB -0.678 41.383 42.059 0.004 0.000 0.891 221 L HN 0.485 nan 8.230 nan 0.000 0.431 222 E N -0.165 119.962 120.200 -0.120 0.000 2.085 222 E HA -0.282 4.066 4.350 -0.003 0.000 0.194 222 E C 1.667 178.202 176.600 -0.108 0.000 0.994 222 E CA 1.848 58.197 56.400 -0.086 0.000 0.801 222 E CB 0.093 29.768 29.700 -0.041 0.000 0.743 222 E HN 0.450 nan 8.360 nan 0.000 0.453 223 D N 0.002 120.326 120.400 -0.127 0.000 2.097 223 D HA -0.152 4.486 4.640 -0.003 0.000 0.197 223 D C 2.074 178.237 176.300 -0.228 0.000 0.984 223 D CA 0.742 54.677 54.000 -0.109 0.000 0.826 223 D CB -0.248 40.548 40.800 -0.008 0.000 0.973 223 D HN 0.196 nan 8.370 nan 0.000 0.460 224 Q N 0.665 120.227 119.800 -0.396 0.000 2.045 224 Q HA -0.173 4.166 4.340 -0.003 0.000 0.206 224 Q C 2.191 178.043 176.000 -0.247 0.000 0.991 224 Q CA 1.312 56.871 55.803 -0.407 0.000 0.851 224 Q CB -0.441 27.966 28.738 -0.552 0.000 0.911 224 Q HN 0.526 nan 8.270 nan 0.000 0.418 225 Q N -1.113 118.567 119.800 -0.200 0.000 2.291 225 Q HA -0.074 4.265 4.340 -0.003 0.000 0.206 225 Q C 1.703 177.640 176.000 -0.104 0.000 0.976 225 Q CA 1.134 56.860 55.803 -0.129 0.000 0.875 225 Q CB -0.106 28.572 28.738 -0.099 0.000 0.927 225 Q HN 0.409 nan 8.270 nan 0.000 0.450 226 G N -0.657 108.079 108.800 -0.107 0.000 3.088 226 G HA2 0.270 4.229 3.960 -0.003 0.000 0.217 226 G HA3 0.270 4.229 3.960 -0.003 0.000 0.217 226 G C 0.754 175.599 174.900 -0.092 0.000 1.159 226 G CA 0.147 45.201 45.100 -0.077 0.000 0.760 226 G HN 0.410 nan 8.290 nan 0.000 0.550 227 G N -0.039 108.682 108.800 -0.132 0.000 2.182 227 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.248 227 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.248 227 G C 0.161 174.948 174.900 -0.187 0.000 1.042 227 G CA -0.053 44.958 45.100 -0.148 0.000 0.775 227 G HN 0.640 nan 8.290 nan 0.000 0.501 228 R N -0.245 120.120 120.500 -0.224 0.000 2.686 228 R HA 0.627 4.965 4.340 -0.003 0.000 0.286 228 R C -0.605 175.416 176.300 -0.464 0.000 0.969 228 R CA -0.740 55.152 56.100 -0.347 0.000 0.898 228 R CB 1.813 32.023 30.300 -0.150 0.000 1.183 228 R HN 0.356 nan 8.270 nan 0.000 0.456 229 E N 2.275 122.038 120.200 -0.729 0.000 2.256 229 E HA 0.291 4.639 4.350 -0.003 0.000 0.268 229 E C -0.799 175.369 176.600 -0.720 0.000 0.877 229 E CA -0.332 55.738 56.400 -0.549 0.000 0.757 229 E CB 1.622 31.060 29.700 -0.437 0.000 1.183 229 E HN 0.474 nan 8.360 nan 0.000 0.418 230 F N -0.502 119.490 119.950 0.069 0.000 2.925 230 F HA 0.224 4.749 4.527 -0.003 0.000 0.355 230 F C 0.064 176.062 175.800 0.329 0.000 1.073 230 F CA -0.593 57.494 58.000 0.144 0.000 1.127 230 F CB 0.527 39.630 39.000 0.172 0.000 1.123 230 F HN 0.417 nan 8.300 nan 0.000 0.551 231 W N 3.702 125.119 121.300 0.195 0.000 2.181 231 W HA 0.328 4.986 4.660 -0.003 0.000 0.335 231 W C -2.248 174.318 176.519 0.078 0.000 1.310 231 W CA -2.630 54.741 57.345 0.043 0.000 1.226 231 W CB -0.526 29.074 29.460 0.233 0.000 1.155 231 W HN -0.218 nan 8.180 nan 0.000 0.565 232 P HA -0.051 nan 4.420 nan 0.000 0.265 232 P C 0.755 177.980 177.300 -0.125 0.000 1.222 232 P CA 0.270 63.307 63.100 -0.106 0.000 0.767 232 P CB 0.596 32.110 31.700 -0.309 0.000 0.801 233 Q N 3.449 123.093 119.800 -0.259 0.000 2.061 233 Q HA -0.255 4.084 4.340 -0.003 0.000 0.204 233 Q C 1.320 176.836 176.000 -0.807 0.000 0.984 233 Q CA 1.711 56.894 55.803 -1.032 0.000 0.846 233 Q CB -0.102 28.348 28.738 -0.480 0.000 0.902 233 Q HN 0.471 nan 8.270 nan 0.000 0.421 234 E N -0.731 119.251 120.200 -0.363 0.000 2.273 234 E HA -0.183 4.166 4.350 -0.003 0.000 0.198 234 E C 1.835 178.336 176.600 -0.166 0.000 1.002 234 E CA 1.240 57.501 56.400 -0.233 0.000 0.828 234 E CB 0.187 29.819 29.700 -0.114 0.000 0.747 234 E HN 0.262 nan 8.360 nan 0.000 0.491 235 V N 0.869 120.706 119.914 -0.129 0.000 2.436 235 V HA -0.131 3.988 4.120 -0.003 0.000 0.240 235 V C 2.119 178.378 176.094 0.275 0.000 1.040 235 V CA 1.290 63.628 62.300 0.064 0.000 1.052 235 V CB -0.762 31.095 31.823 0.056 0.000 0.707 235 V HN 0.539 nan 8.190 nan 0.000 0.469 236 W N 1.526 122.999 121.300 0.288 0.000 2.425 236 W HA -0.121 4.538 4.660 -0.002 0.000 0.277 236 W C 2.139 178.793 176.519 0.225 0.000 1.231 236 W CA 1.226 58.799 57.345 0.380 0.000 1.248 236 W CB -1.169 28.486 29.460 0.326 0.000 1.117 236 W HN 0.443 nan 8.180 nan 0.000 0.568 237 S N 1.256 116.884 115.700 -0.119 0.000 2.507 237 S HA -0.063 4.406 4.470 -0.003 0.000 0.235 237 S C 1.644 176.249 174.600 0.009 0.000 0.988 237 S CA 0.619 58.755 58.200 -0.107 0.000 0.944 237 S CB -0.586 62.339 63.200 -0.457 0.000 0.762 237 S HN 0.355 nan 8.310 nan 0.000 0.526 238 R N -0.952 119.549 120.500 0.003 0.000 2.310 238 R HA 0.238 4.576 4.340 -0.003 0.000 0.202 238 R C 0.645 176.793 176.300 -0.253 0.000 0.933 238 R CA 0.485 56.494 56.100 -0.152 0.000 1.054 238 R CB -0.026 30.114 30.300 -0.267 0.000 0.985 238 R HN 0.538 nan 8.270 nan 0.000 0.489 239 Y N -1.867 118.534 120.300 0.169 0.000 2.701 239 Y HA 0.259 4.807 4.550 -0.002 0.000 0.275 239 Y C 0.622 176.618 175.900 0.160 0.000 1.133 239 Y CA -0.108 58.110 58.100 0.197 0.000 1.241 239 Y CB 0.860 39.532 38.460 0.353 0.000 1.389 239 Y HN -0.257 nan 8.280 nan 0.000 0.486 240 V N -0.525 119.579 119.914 0.316 0.000 3.159 240 V HA 0.271 4.389 4.120 -0.003 0.000 0.308 240 V C 0.323 176.510 176.094 0.155 0.000 1.190 240 V CA -0.823 61.548 62.300 0.119 0.000 1.037 240 V CB 2.329 34.070 31.823 -0.137 0.000 1.060 240 V HN -0.002 nan 8.190 nan 0.000 0.437 241 K N 1.942 122.378 120.400 0.061 0.000 2.062 241 K HA 0.127 4.445 4.320 -0.003 0.000 0.205 241 K C 0.248 176.929 176.600 0.136 0.000 1.051 241 K CA 1.661 58.008 56.287 0.099 0.000 0.941 241 K CB 0.068 32.583 32.500 0.025 0.000 0.719 241 K HN 0.589 nan 8.250 nan 0.000 0.440 242 K N -0.151 120.168 120.400 -0.135 0.000 2.426 242 K HA 0.198 4.516 4.320 -0.003 0.000 0.251 242 K C 0.259 176.321 176.600 -0.897 0.000 0.941 242 K CA -0.510 55.536 56.287 -0.401 0.000 0.808 242 K CB 1.779 34.128 32.500 -0.252 0.000 1.265 242 K HN -0.127 nan 8.250 nan 0.000 0.432 243 L N 1.491 121.818 121.223 -1.492 0.000 2.043 243 L HA -0.182 4.157 4.340 -0.003 0.000 0.212 243 L C 1.876 178.300 176.870 -0.744 0.000 1.075 243 L CA 2.251 56.225 54.840 -1.444 0.000 0.752 243 L CB -0.477 40.811 42.059 -1.285 0.000 0.891 243 L HN 1.085 nan 8.230 nan 0.000 0.432 244 G N -0.913 107.586 108.800 -0.501 0.000 2.501 244 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.220 244 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.220 244 G C 0.971 175.753 174.900 -0.198 0.000 1.114 244 G CA 0.764 45.703 45.100 -0.268 0.000 0.757 244 G HN 0.414 nan 8.290 nan 0.000 0.559 245 D N 0.254 120.453 120.400 -0.334 0.000 2.263 245 D HA -0.067 4.572 4.640 -0.003 0.000 0.208 245 D C 1.815 178.021 176.300 -0.158 0.000 0.971 245 D CA 0.347 54.201 54.000 -0.244 0.000 0.867 245 D CB -0.232 40.407 40.800 -0.269 0.000 0.929 245 D HN 0.311 nan 8.370 nan 0.000 0.492 246 F N 1.136 120.947 119.950 -0.232 0.000 2.293 246 F HA 0.040 4.566 4.527 -0.002 0.000 0.300 246 F C 2.408 178.057 175.800 -0.250 0.000 1.086 246 F CA 0.081 57.800 58.000 -0.468 0.000 1.375 246 F CB -0.945 37.496 39.000 -0.931 0.000 1.045 246 F HN -0.071 nan 8.300 nan 0.000 0.516 247 A N -0.365 122.586 122.820 0.219 0.000 2.168 247 A HA -0.081 4.238 4.320 -0.003 0.000 0.215 247 A C 1.139 178.769 177.584 0.077 0.000 1.152 247 A CA 0.333 52.500 52.037 0.217 0.000 0.716 247 A CB -0.652 18.443 19.000 0.159 0.000 0.794 247 A HN 0.184 nan 8.150 nan 0.000 0.465 248 K N 0.264 120.675 120.400 0.019 0.000 2.258 248 K HA 0.275 4.594 4.320 -0.003 0.000 0.284 248 K C -2.058 174.537 176.600 -0.009 0.000 1.051 248 K CA -1.927 54.357 56.287 -0.005 0.000 0.923 248 K CB 0.967 33.451 32.500 -0.027 0.000 1.046 248 K HN -0.061 nan 8.250 nan 0.000 0.474 249 P HA -0.317 nan 4.420 nan 0.000 0.217 249 P C 1.056 178.347 177.300 -0.015 0.000 1.158 249 P CA 1.431 64.530 63.100 -0.002 0.000 0.887 249 P CB 0.162 31.864 31.700 0.003 0.000 0.792 250 E N -0.886 119.306 120.200 -0.014 0.000 2.267 250 E HA -0.192 4.156 4.350 -0.003 0.000 0.197 250 E C 0.568 177.158 176.600 -0.018 0.000 0.998 250 E CA 1.247 57.639 56.400 -0.013 0.000 0.830 250 E CB -1.092 28.601 29.700 -0.010 0.000 0.751 250 E HN 0.320 nan 8.360 nan 0.000 0.491 251 N N 0.550 119.233 118.700 -0.027 0.000 2.279 251 N HA 0.079 4.818 4.740 -0.003 0.000 0.226 251 N C 1.208 176.663 175.510 -0.092 0.000 1.126 251 N CA -0.109 52.926 53.050 -0.026 0.000 0.846 251 N CB 0.272 38.761 38.487 0.003 0.000 1.050 251 N HN 0.141 nan 8.380 nan 0.000 0.502 252 I N 1.339 121.846 120.570 -0.105 0.000 2.226 252 I HA -0.237 3.931 4.170 -0.003 0.000 0.245 252 I C 1.364 177.375 176.117 -0.176 0.000 1.100 252 I CA 1.642 62.843 61.300 -0.165 0.000 1.374 252 I CB 0.055 38.015 38.000 -0.068 0.000 1.057 252 I HN -0.038 nan 8.210 nan 0.000 0.413 253 D N 0.164 120.508 120.400 -0.094 0.000 2.104 253 D HA -0.166 4.472 4.640 -0.003 0.000 0.194 253 D C 2.288 178.533 176.300 -0.091 0.000 0.994 253 D CA 1.529 55.487 54.000 -0.071 0.000 0.830 253 D CB -0.330 40.457 40.800 -0.021 0.000 0.959 253 D HN 0.357 nan 8.370 nan 0.000 0.452 254 L N 0.379 121.569 121.223 -0.055 0.000 2.141 254 L HA -0.067 4.271 4.340 -0.003 0.000 0.209 254 L C 2.472 179.156 176.870 -0.309 0.000 1.094 254 L CA 0.809 55.659 54.840 0.017 0.000 0.763 254 L CB -0.359 41.827 42.059 0.211 0.000 0.908 254 L HN -0.030 nan 8.230 nan 0.000 0.437 255 A N -0.082 122.402 122.820 -0.560 0.000 1.877 255 A HA -0.148 4.170 4.320 -0.003 0.000 0.216 255 A C 2.342 179.371 177.584 -0.925 0.000 1.186 255 A CA 1.780 52.935 52.037 -1.470 0.000 0.620 255 A CB -0.816 17.038 19.000 -1.911 0.000 0.822 255 A HN 0.164 nan 8.150 nan 0.000 0.443 256 V N 0.059 119.717 119.914 -0.426 0.000 2.343 256 V HA -0.327 3.791 4.120 -0.003 0.000 0.247 256 V C 2.664 178.623 176.094 -0.226 0.000 1.051 256 V CA 2.286 64.502 62.300 -0.140 0.000 1.036 256 V CB -0.979 30.788 31.823 -0.093 0.000 0.654 256 V HN 0.646 nan 8.190 nan 0.000 0.451 257 Q N -1.201 118.440 119.800 -0.266 0.000 2.061 257 Q HA -0.280 4.058 4.340 -0.003 0.000 0.204 257 Q C 2.475 178.219 176.000 -0.427 0.000 0.984 257 Q CA 2.155 57.825 55.803 -0.221 0.000 0.846 257 Q CB -0.600 28.125 28.738 -0.022 0.000 0.902 257 Q HN 0.719 nan 8.270 nan 0.000 0.421 258 C N 0.522 119.272 119.300 -0.916 0.000 2.429 258 C HA -0.118 4.341 4.460 -0.003 0.000 0.277 258 C C 2.590 177.363 174.990 -0.360 0.000 1.262 258 C CA 0.692 59.200 59.018 -0.850 0.000 1.733 258 C CB -1.084 26.185 27.740 -0.785 0.000 2.010 258 C HN 0.591 nan 8.230 nan 0.000 0.483 259 L N 2.383 123.460 121.223 -0.244 0.000 1.990 259 L HA -0.145 4.193 4.340 -0.003 0.000 0.213 259 L C 2.123 178.922 176.870 -0.118 0.000 1.072 259 L CA 2.456 57.231 54.840 -0.108 0.000 0.755 259 L CB -1.207 40.900 42.059 0.080 0.000 0.889 259 L HN 0.340 nan 8.230 nan 0.000 0.432 260 N N -0.046 118.592 118.700 -0.103 0.000 2.149 260 N HA -0.247 4.491 4.740 -0.003 0.000 0.188 260 N C 1.835 177.405 175.510 0.100 0.000 1.019 260 N CA 1.629 54.694 53.050 0.025 0.000 0.857 260 N CB -0.301 38.164 38.487 -0.037 0.000 0.997 260 N HN 0.646 nan 8.380 nan 0.000 0.426 261 E N -0.071 120.140 120.200 0.019 0.000 2.106 261 E HA -0.101 4.247 4.350 -0.003 0.000 0.192 261 E C 1.425 178.043 176.600 0.031 0.000 0.984 261 E CA 0.534 56.969 56.400 0.059 0.000 0.806 261 E CB 0.089 29.846 29.700 0.095 0.000 0.750 261 E HN 0.042 nan 8.360 nan 0.000 0.458 262 L N 0.931 122.107 121.223 -0.078 0.000 2.093 262 L HA -0.096 4.242 4.340 -0.003 0.000 0.208 262 L C 2.209 179.131 176.870 0.086 0.000 1.085 262 L CA 1.312 56.099 54.840 -0.088 0.000 0.755 262 L CB -0.588 41.199 42.059 -0.454 0.000 0.904 262 L HN 0.276 nan 8.230 nan 0.000 0.435 263 I N -1.176 119.435 120.570 0.069 0.000 2.226 263 I HA -0.300 3.868 4.170 -0.003 0.000 0.245 263 I C 2.186 178.406 176.117 0.172 0.000 1.100 263 I CA 1.370 62.749 61.300 0.131 0.000 1.374 263 I CB -0.518 37.597 38.000 0.192 0.000 1.057 263 I HN 0.224 nan 8.210 nan 0.000 0.413 264 T N 0.167 114.826 114.554 0.176 0.000 2.788 264 T HA -0.218 4.131 4.350 -0.003 0.000 0.268 264 T C 1.618 176.478 174.700 0.266 0.000 1.044 264 T CA 1.931 64.148 62.100 0.196 0.000 1.139 264 T CB -0.563 68.412 68.868 0.178 0.000 0.867 264 T HN 0.440 nan 8.240 nan 0.000 0.454 265 N N 1.017 119.832 118.700 0.192 0.000 2.084 265 N HA -0.091 4.647 4.740 -0.003 0.000 0.190 265 N C 2.037 177.675 175.510 0.213 0.000 1.030 265 N CA 1.225 54.358 53.050 0.138 0.000 0.849 265 N CB -0.300 38.326 38.487 0.231 0.000 1.012 265 N HN 0.328 nan 8.380 nan 0.000 0.423 266 A N 0.907 123.884 122.820 0.262 0.000 1.908 266 A HA -0.094 4.225 4.320 -0.003 0.000 0.218 266 A C 2.199 180.059 177.584 0.460 0.000 1.181 266 A CA 1.098 53.329 52.037 0.323 0.000 0.627 266 A CB -0.949 18.141 19.000 0.150 0.000 0.818 266 A HN 0.405 nan 8.150 nan 0.000 0.445 267 L N -1.256 120.177 121.223 0.349 0.000 2.189 267 L HA -0.246 4.093 4.340 -0.003 0.000 0.214 267 L C 2.266 179.189 176.870 0.087 0.000 1.097 267 L CA 1.413 56.397 54.840 0.238 0.000 0.764 267 L CB -0.850 41.279 42.059 0.117 0.000 0.900 267 L HN 0.467 nan 8.230 nan 0.000 0.436 268 H N -1.551 117.490 119.070 -0.049 0.000 2.541 268 H HA -0.138 4.417 4.556 -0.002 0.000 0.289 268 H C 1.726 176.891 175.328 -0.272 0.000 1.054 268 H CA 1.162 57.102 56.048 -0.181 0.000 1.250 268 H CB -0.285 29.336 29.762 -0.236 0.000 1.369 268 H HN 0.475 nan 8.280 nan 0.000 0.578 269 H N -1.250 117.881 119.070 0.103 0.000 2.553 269 H HA 0.036 4.590 4.556 -0.003 0.000 0.265 269 H C 1.697 176.909 175.328 -0.193 0.000 0.964 269 H CA -0.036 56.011 56.048 -0.002 0.000 1.156 269 H CB 0.441 30.253 29.762 0.085 0.000 1.411 269 H HN 0.202 nan 8.280 nan 0.000 0.558 270 I N 1.388 121.831 120.570 -0.212 0.000 2.118 270 I HA -0.182 3.986 4.170 -0.003 0.000 0.241 270 I C -0.569 175.449 176.117 -0.166 0.000 1.070 270 I CA 1.373 62.478 61.300 -0.324 0.000 1.327 270 I CB -1.892 35.951 38.000 -0.262 0.000 1.034 270 I HN 0.196 nan 8.210 nan 0.000 0.405 271 P HA -0.152 nan 4.420 nan 0.000 0.215 271 P C 1.207 178.502 177.300 -0.008 0.000 1.157 271 P CA 1.628 64.708 63.100 -0.033 0.000 0.874 271 P CB 0.018 31.705 31.700 -0.022 0.000 0.790 272 D N -1.428 118.976 120.400 0.006 0.000 2.144 272 D HA -0.096 4.543 4.640 -0.003 0.000 0.200 272 D C 1.938 178.270 176.300 0.053 0.000 0.978 272 D CA 0.760 54.790 54.000 0.049 0.000 0.833 272 D CB -0.754 40.091 40.800 0.076 0.000 0.961 272 D HN -0.065 nan 8.370 nan 0.000 0.470 273 V N 0.732 120.629 119.914 -0.029 0.000 2.358 273 V HA -0.191 3.927 4.120 -0.003 0.000 0.246 273 V C 2.400 178.499 176.094 0.008 0.000 1.047 273 V CA 1.054 63.322 62.300 -0.054 0.000 1.035 273 V CB -0.255 31.425 31.823 -0.237 0.000 0.658 273 V HN 0.228 nan 8.190 nan 0.000 0.452 274 I N -0.219 120.332 120.570 -0.031 0.000 2.252 274 I HA -0.216 3.952 4.170 -0.003 0.000 0.245 274 I C 2.511 178.663 176.117 0.058 0.000 1.102 274 I CA 1.715 63.012 61.300 -0.005 0.000 1.385 274 I CB -0.555 37.424 38.000 -0.036 0.000 1.064 274 I HN 0.323 nan 8.210 nan 0.000 0.414 275 T N -0.063 114.532 114.554 0.068 0.000 2.708 275 T HA -0.253 4.095 4.350 -0.003 0.000 0.266 275 T C 1.788 176.553 174.700 0.108 0.000 1.037 275 T CA 1.532 63.679 62.100 0.080 0.000 1.146 275 T CB -0.492 68.422 68.868 0.076 0.000 0.865 275 T HN 0.334 nan 8.240 nan 0.000 0.435 276 Y N 1.707 122.029 120.300 0.036 0.000 2.128 276 Y HA -0.102 4.446 4.550 -0.003 0.000 0.284 276 Y C 2.043 177.990 175.900 0.078 0.000 1.154 276 Y CA 1.230 59.365 58.100 0.058 0.000 1.149 276 Y CB -0.481 38.008 38.460 0.049 0.000 0.976 276 Y HN 0.116 nan 8.280 nan 0.000 0.505 277 L N -0.313 121.057 121.223 0.246 0.000 2.093 277 L HA -0.203 4.136 4.340 -0.003 0.000 0.208 277 L C 2.642 179.649 176.870 0.228 0.000 1.085 277 L CA 1.547 56.510 54.840 0.204 0.000 0.755 277 L CB -0.832 41.306 42.059 0.132 0.000 0.904 277 L HN 0.370 nan 8.230 nan 0.000 0.435 278 S N -0.388 115.399 115.700 0.144 0.000 2.474 278 S HA -0.122 4.347 4.470 -0.003 0.000 0.235 278 S C 1.884 176.511 174.600 0.046 0.000 0.997 278 S CA 0.523 58.785 58.200 0.103 0.000 0.949 278 S CB -0.257 62.983 63.200 0.067 0.000 0.766 278 S HN 0.427 nan 8.310 nan 0.000 0.517 279 R N 0.195 120.696 120.500 0.002 0.000 2.280 279 R HA 0.365 4.704 4.340 -0.003 0.000 0.195 279 R C -0.004 176.271 176.300 -0.041 0.000 0.935 279 R CA -0.098 55.978 56.100 -0.040 0.000 1.033 279 R CB -0.139 30.108 30.300 -0.089 0.000 0.964 279 R HN 0.397 nan 8.270 nan 0.000 0.489 280 L N 1.331 122.552 121.223 -0.004 0.000 2.416 280 L HA 0.103 4.441 4.340 -0.003 0.000 0.272 280 L C 1.320 178.213 176.870 0.038 0.000 1.161 280 L CA -0.046 54.813 54.840 0.032 0.000 0.845 280 L CB 0.540 42.693 42.059 0.157 0.000 1.119 280 L HN -0.021 nan 8.230 nan 0.000 0.464 281 R N 0.696 121.207 120.500 0.018 0.000 2.287 281 R HA 0.125 4.463 4.340 -0.003 0.000 0.197 281 R C 0.362 176.669 176.300 0.012 0.000 0.900 281 R CA 0.063 56.167 56.100 0.005 0.000 1.052 281 R CB -0.129 30.177 30.300 0.011 0.000 1.117 281 R HN 0.599 nan 8.270 nan 0.000 0.568 282 N N 1.870 120.584 118.700 0.023 0.000 2.458 282 N HA -0.048 4.690 4.740 -0.003 0.000 0.270 282 N C 0.701 176.218 175.510 0.011 0.000 1.102 282 N CA 0.172 53.230 53.050 0.013 0.000 0.967 282 N CB 1.814 40.296 38.487 -0.008 0.000 1.078 282 N HN -0.066 nan 8.380 nan 0.000 0.471 283 Q N 2.765 122.566 119.800 0.001 0.000 2.084 283 Q HA -0.152 4.186 4.340 -0.003 0.000 0.202 283 Q C 1.831 177.865 176.000 0.056 0.000 0.978 283 Q CA 2.321 58.143 55.803 0.031 0.000 0.844 283 Q CB -0.205 28.530 28.738 -0.004 0.000 0.898 283 Q HN 0.782 nan 8.270 nan 0.000 0.426 284 S N -1.500 114.178 115.700 -0.037 0.000 2.402 284 S HA -0.092 4.377 4.470 -0.003 0.000 0.229 284 S C 1.965 176.543 174.600 -0.037 0.000 1.021 284 S CA 1.127 59.291 58.200 -0.060 0.000 0.974 284 S CB -0.635 62.466 63.200 -0.164 0.000 0.800 284 S HN 0.203 nan 8.310 nan 0.000 0.484 285 V N 1.010 120.857 119.914 -0.111 0.000 2.358 285 V HA -0.050 4.068 4.120 -0.003 0.000 0.246 285 V C 2.084 178.206 176.094 0.047 0.000 1.047 285 V CA 1.849 64.040 62.300 -0.182 0.000 1.035 285 V CB -0.997 30.541 31.823 -0.475 0.000 0.658 285 V HN 0.522 nan 8.190 nan 0.000 0.452 286 F N 2.057 121.990 119.950 -0.028 0.000 2.095 286 F HA -0.210 4.315 4.527 -0.003 0.000 0.298 286 F C 2.290 178.142 175.800 0.087 0.000 1.104 286 F CA 2.142 60.162 58.000 0.033 0.000 1.232 286 F CB -0.349 38.655 39.000 0.006 0.000 0.987 286 F HN 0.209 nan 8.300 nan 0.000 0.475 287 N N 0.087 118.912 118.700 0.208 0.000 2.120 287 N HA -0.225 4.513 4.740 -0.003 0.000 0.188 287 N C 1.764 177.352 175.510 0.130 0.000 1.024 287 N CA 1.535 54.670 53.050 0.143 0.000 0.852 287 N CB -1.044 37.537 38.487 0.156 0.000 1.003 287 N HN 0.394 nan 8.380 nan 0.000 0.424 288 F N 1.315 121.278 119.950 0.020 0.000 2.095 288 F HA -0.219 4.307 4.527 -0.003 0.000 0.298 288 F C 2.119 178.057 175.800 0.231 0.000 1.104 288 F CA 1.210 59.277 58.000 0.111 0.000 1.232 288 F CB -0.519 38.519 39.000 0.064 0.000 0.987 288 F HN 0.030 nan 8.300 nan 0.000 0.475 289 C N 0.140 119.472 119.300 0.054 0.000 2.486 289 C HA 0.150 4.608 4.460 -0.003 0.000 0.279 289 C C 3.130 178.015 174.990 -0.175 0.000 1.302 289 C CA 0.774 59.757 59.018 -0.060 0.000 1.720 289 C CB -1.669 26.159 27.740 0.146 0.000 2.030 289 C HN 0.611 nan 8.230 nan 0.000 0.490 290 A N 0.733 123.364 122.820 -0.315 0.000 1.930 290 A HA -0.075 4.243 4.320 -0.003 0.000 0.217 290 A C 2.011 179.501 177.584 -0.156 0.000 1.175 290 A CA 1.355 53.181 52.037 -0.352 0.000 0.627 290 A CB -0.587 17.996 19.000 -0.695 0.000 0.815 290 A HN 0.585 nan 8.150 nan 0.000 0.443 291 I N -0.062 120.464 120.570 -0.073 0.000 2.099 291 I HA -0.207 3.961 4.170 -0.003 0.000 0.239 291 I C -0.496 175.573 176.117 -0.080 0.000 1.066 291 I CA 1.744 63.041 61.300 -0.004 0.000 1.324 291 I CB -1.215 36.865 38.000 0.133 0.000 1.037 291 I HN 0.206 nan 8.210 nan 0.000 0.401 292 P HA -0.164 nan 4.420 nan 0.000 0.216 292 P C 1.454 178.666 177.300 -0.147 0.000 1.150 292 P CA 1.195 64.131 63.100 -0.273 0.000 0.837 292 P CB -0.048 31.384 31.700 -0.446 0.000 0.786 293 Q N -0.785 118.957 119.800 -0.096 0.000 2.167 293 Q HA -0.062 4.276 4.340 -0.003 0.000 0.202 293 Q C 2.138 178.162 176.000 0.040 0.000 0.970 293 Q CA 1.122 56.932 55.803 0.013 0.000 0.855 293 Q CB -1.083 27.628 28.738 -0.046 0.000 0.911 293 Q HN 0.202 nan 8.270 nan 0.000 0.438 294 V N 0.791 120.698 119.914 -0.011 0.000 2.488 294 V HA -0.178 3.940 4.120 -0.003 0.000 0.246 294 V C 2.256 178.333 176.094 -0.028 0.000 1.046 294 V CA 1.234 63.546 62.300 0.021 0.000 1.053 294 V CB -0.396 31.456 31.823 0.049 0.000 0.679 294 V HN 0.306 nan 8.190 nan 0.000 0.458 295 M N -0.330 119.237 119.600 -0.054 0.000 2.229 295 M HA -0.108 4.370 4.480 -0.003 0.000 0.264 295 M C 2.310 178.526 176.300 -0.140 0.000 1.063 295 M CA 1.839 57.081 55.300 -0.097 0.000 1.114 295 M CB -0.491 32.049 32.600 -0.099 0.000 1.387 295 M HN 0.407 nan 8.290 nan 0.000 0.420 296 A N 1.117 123.873 122.820 -0.107 0.000 1.855 296 A HA -0.123 4.195 4.320 -0.003 0.000 0.215 296 A C 2.021 179.531 177.584 -0.124 0.000 1.191 296 A CA 1.416 53.360 52.037 -0.156 0.000 0.613 296 A CB -0.884 18.016 19.000 -0.167 0.000 0.829 296 A HN 0.465 nan 8.150 nan 0.000 0.442 297 I N -0.045 120.560 120.570 0.059 0.000 2.361 297 I HA -0.271 3.898 4.170 -0.003 0.000 0.251 297 I C 2.876 178.775 176.117 -0.362 0.000 1.133 297 I CA 1.025 62.343 61.300 0.030 0.000 1.413 297 I CB -0.548 37.511 38.000 0.099 0.000 1.073 297 I HN 0.355 nan 8.210 nan 0.000 0.424 298 A N 0.924 123.357 122.820 -0.644 0.000 1.902 298 A HA -0.182 4.136 4.320 -0.003 0.000 0.217 298 A C 2.427 179.774 177.584 -0.394 0.000 1.181 298 A CA 2.423 53.877 52.037 -0.973 0.000 0.623 298 A CB -1.050 17.558 19.000 -0.653 0.000 0.818 298 A HN 0.377 nan 8.150 nan 0.000 0.443 299 T N 0.600 115.005 114.554 -0.248 0.000 2.674 299 T HA -0.108 4.240 4.350 -0.003 0.000 0.265 299 T C 1.840 176.476 174.700 -0.107 0.000 1.039 299 T CA 1.492 63.502 62.100 -0.150 0.000 1.150 299 T CB -0.439 68.340 68.868 -0.148 0.000 0.864 299 T HN 0.358 nan 8.240 nan 0.000 0.427 300 L N 0.768 121.924 121.223 -0.111 0.000 2.042 300 L HA -0.167 4.171 4.340 -0.003 0.000 0.210 300 L C 3.056 179.949 176.870 0.038 0.000 1.076 300 L CA 1.401 56.222 54.840 -0.031 0.000 0.749 300 L CB -0.725 41.330 42.059 -0.006 0.000 0.893 300 L HN 0.268 nan 8.230 nan 0.000 0.432 301 A N -0.210 122.608 122.820 -0.002 0.000 1.933 301 A HA -0.157 4.162 4.320 -0.003 0.000 0.218 301 A C 2.476 180.127 177.584 0.112 0.000 1.175 301 A CA 1.769 53.855 52.037 0.081 0.000 0.628 301 A CB -0.574 18.488 19.000 0.103 0.000 0.814 301 A HN 0.436 nan 8.150 nan 0.000 0.444 302 A N -1.413 121.432 122.820 0.041 0.000 1.930 302 A HA -0.067 4.252 4.320 -0.003 0.000 0.215 302 A C 2.192 179.801 177.584 0.041 0.000 1.176 302 A CA 1.473 53.539 52.037 0.047 0.000 0.632 302 A CB -0.992 18.012 19.000 0.008 0.000 0.819 302 A HN 0.578 nan 8.150 nan 0.000 0.445 303 C N -2.215 117.101 119.300 0.025 0.000 2.464 303 C HA 0.095 4.553 4.460 -0.003 0.000 0.278 303 C C 1.204 176.203 174.990 0.016 0.000 1.375 303 C CA -0.554 58.461 59.018 -0.005 0.000 1.761 303 C CB -1.614 26.108 27.740 -0.029 0.000 1.944 303 C HN 0.568 nan 8.230 nan 0.000 0.509 304 Y N 2.979 123.272 120.300 -0.013 0.000 2.802 304 Y HA 0.054 4.603 4.550 -0.003 0.000 0.333 304 Y C 0.925 176.832 175.900 0.011 0.000 1.244 304 Y CA 0.898 59.001 58.100 0.004 0.000 1.558 304 Y CB -0.440 38.037 38.460 0.028 0.000 1.233 304 Y HN 0.471 nan 8.280 nan 0.000 0.547 305 N N 2.761 120.975 118.700 -0.811 0.000 2.708 305 N HA -0.308 4.431 4.740 -0.003 0.000 0.249 305 N C -1.627 173.744 175.510 -0.231 0.000 1.097 305 N CA 1.034 53.731 53.050 -0.589 0.000 0.710 305 N CB -1.208 36.841 38.487 -0.730 0.000 1.032 305 N HN 0.637 nan 8.380 nan 0.000 0.551 306 N N 0.847 119.456 118.700 -0.151 0.000 2.501 306 N HA 0.245 4.983 4.740 -0.003 0.000 0.245 306 N C 0.714 176.199 175.510 -0.041 0.000 0.974 306 N CA -0.231 52.776 53.050 -0.071 0.000 0.941 306 N CB 0.780 39.234 38.487 -0.055 0.000 1.122 306 N HN 0.303 nan 8.380 nan 0.000 0.507 307 Q N 1.247 121.053 119.800 0.009 0.000 2.181 307 Q HA -0.140 4.198 4.340 -0.003 0.000 0.205 307 Q C 0.814 176.860 176.000 0.076 0.000 0.980 307 Q CA 1.122 56.980 55.803 0.092 0.000 0.862 307 Q CB 0.214 28.989 28.738 0.060 0.000 0.905 307 Q HN 0.613 nan 8.270 nan 0.000 0.429 308 Q N 0.009 119.812 119.800 0.005 0.000 2.368 308 Q HA -0.114 4.224 4.340 -0.003 0.000 0.210 308 Q C 2.099 178.055 176.000 -0.074 0.000 0.982 308 Q CA 0.762 56.558 55.803 -0.012 0.000 0.884 308 Q CB -0.254 28.476 28.738 -0.014 0.000 0.933 308 Q HN 0.280 nan 8.270 nan 0.000 0.460 309 V N 0.140 119.933 119.914 -0.202 0.000 2.469 309 V HA -0.218 3.900 4.120 -0.003 0.000 0.251 309 V C 1.455 177.259 176.094 -0.483 0.000 1.064 309 V CA 1.495 63.554 62.300 -0.402 0.000 1.066 309 V CB -0.536 30.888 31.823 -0.665 0.000 0.667 309 V HN 0.225 nan 8.190 nan 0.000 0.461 310 F N -0.400 119.547 119.950 -0.005 0.000 2.776 310 F HA 0.184 4.709 4.527 -0.003 0.000 0.300 310 F C 1.951 177.781 175.800 0.051 0.000 1.116 310 F CA 0.337 58.352 58.000 0.025 0.000 1.375 310 F CB -0.136 38.816 39.000 -0.079 0.000 1.109 310 F HN 0.067 nan 8.300 nan 0.000 0.585 311 K N -0.423 120.052 120.400 0.126 0.000 2.354 311 K HA 0.464 4.782 4.320 -0.003 0.000 0.194 311 K C 1.024 177.650 176.600 0.043 0.000 1.045 311 K CA 0.544 56.881 56.287 0.084 0.000 1.026 311 K CB 0.811 33.348 32.500 0.062 0.000 0.866 311 K HN 0.284 nan 8.250 nan 0.000 0.530 312 G N 0.692 109.504 108.800 0.020 0.000 2.364 312 G HA2 0.435 4.393 3.960 -0.003 0.000 0.286 312 G HA3 0.435 4.393 3.960 -0.003 0.000 0.286 312 G C -1.773 173.117 174.900 -0.017 0.000 1.241 312 G CA -0.472 44.629 45.100 0.002 0.000 0.887 312 G HN 0.066 nan 8.290 nan 0.000 0.484 313 A N -0.383 122.427 122.820 -0.016 0.000 2.320 313 A HA 0.645 4.963 4.320 -0.003 0.000 0.287 313 A C 0.095 177.665 177.584 -0.023 0.000 1.181 313 A CA -0.286 51.738 52.037 -0.022 0.000 0.831 313 A CB 0.756 19.746 19.000 -0.016 0.000 1.102 313 A HN 1.335 nan 8.150 nan 0.000 0.513 314 V N 4.115 124.010 119.914 -0.032 0.000 2.461 314 V HA 0.142 4.261 4.120 -0.003 0.000 0.275 314 V C 0.565 176.649 176.094 -0.018 0.000 1.047 314 V CA -0.275 62.009 62.300 -0.027 0.000 0.955 314 V CB 0.909 32.709 31.823 -0.039 0.000 0.988 314 V HN 0.878 nan 8.190 nan 0.000 0.471 315 K N 4.588 124.984 120.400 -0.007 0.000 2.218 315 K HA 0.564 4.882 4.320 -0.003 0.000 0.276 315 K C -0.435 176.169 176.600 0.007 0.000 1.022 315 K CA -0.299 55.988 56.287 0.000 0.000 0.946 315 K CB 1.233 33.737 32.500 0.007 0.000 1.000 315 K HN 0.507 nan 8.250 nan 0.000 0.468 328 A N 1.346 124.237 122.820 0.118 0.000 2.478 328 A HA 0.293 4.612 4.320 -0.003 0.000 0.239 328 A C 1.352 179.113 177.584 0.295 0.000 1.480 328 A CA 1.111 53.249 52.037 0.169 0.000 1.308 328 A CB -1.043 18.019 19.000 0.103 0.000 0.899 328 A HN 0.206 nan 8.150 nan 0.000 0.600 329 T N -3.001 111.705 114.554 0.253 0.000 3.054 329 T HA 0.212 4.561 4.350 -0.003 0.000 0.255 329 T C 0.209 174.930 174.700 0.035 0.000 1.035 329 T CA 0.114 62.359 62.100 0.242 0.000 0.941 329 T CB -0.512 68.424 68.868 0.114 0.000 1.026 329 T HN 0.717 nan 8.240 nan 0.000 0.533 330 N N -0.715 117.984 118.700 -0.002 0.000 2.308 330 N HA 0.438 5.176 4.740 -0.003 0.000 0.283 330 N C 0.645 176.077 175.510 -0.130 0.000 1.105 330 N CA -1.000 51.873 53.050 -0.295 0.000 0.840 330 N CB 1.017 39.407 38.487 -0.161 0.000 1.633 330 N HN -0.337 nan 8.380 nan 0.000 0.476 331 M N 0.335 119.781 119.600 -0.256 0.000 2.082 331 M HA -0.031 4.447 4.480 -0.003 0.000 0.258 331 M C -0.924 175.409 176.300 0.054 0.000 1.069 331 M CA 1.537 56.866 55.300 0.050 0.000 1.102 331 M CB -2.179 30.425 32.600 0.007 0.000 1.336 331 M HN 0.589 nan 8.290 nan 0.000 0.404 332 P HA -0.079 nan 4.420 nan 0.000 0.215 332 P C 1.248 178.568 177.300 0.034 0.000 1.153 332 P CA 2.046 65.160 63.100 0.024 0.000 0.853 332 P CB -0.193 31.511 31.700 0.008 0.000 0.788 333 A N -0.654 122.186 122.820 0.034 0.000 1.873 333 A HA -0.148 4.170 4.320 -0.003 0.000 0.215 333 A C 2.340 179.953 177.584 0.049 0.000 1.186 333 A CA 1.716 53.778 52.037 0.043 0.000 0.616 333 A CB -1.702 17.327 19.000 0.049 0.000 0.823 333 A HN 0.000 nan 8.150 nan 0.000 0.442 334 V N 0.399 120.369 119.914 0.092 0.000 2.287 334 V HA -0.323 3.795 4.120 -0.003 0.000 0.248 334 V C 2.497 178.561 176.094 -0.050 0.000 1.053 334 V CA 2.468 64.813 62.300 0.075 0.000 1.027 334 V CB -0.714 31.220 31.823 0.184 0.000 0.646 334 V HN 0.548 nan 8.190 nan 0.000 0.447 335 K N -0.020 120.323 120.400 -0.094 0.000 2.063 335 K HA -0.173 4.145 4.320 -0.003 0.000 0.208 335 K C 2.317 178.683 176.600 -0.391 0.000 1.048 335 K CA 1.542 57.618 56.287 -0.351 0.000 0.928 335 K CB -0.445 31.943 32.500 -0.186 0.000 0.713 335 K HN 0.493 nan 8.250 nan 0.000 0.442 336 A N 1.705 124.494 122.820 -0.053 0.000 1.902 336 A HA -0.167 4.151 4.320 -0.003 0.000 0.217 336 A C 2.067 179.652 177.584 0.002 0.000 1.181 336 A CA 1.252 53.329 52.037 0.067 0.000 0.623 336 A CB -0.460 18.578 19.000 0.063 0.000 0.818 336 A HN 0.101 nan 8.150 nan 0.000 0.443 337 I N 0.198 120.750 120.570 -0.029 0.000 2.127 337 I HA -0.261 3.908 4.170 -0.003 0.000 0.241 337 I C 2.498 178.626 176.117 0.019 0.000 1.075 337 I CA 1.416 62.702 61.300 -0.024 0.000 1.334 337 I CB -1.321 36.710 38.000 0.051 0.000 1.040 337 I HN 0.321 nan 8.210 nan 0.000 0.405 338 I N -0.236 120.317 120.570 -0.029 0.000 2.163 338 I HA -0.359 3.809 4.170 -0.003 0.000 0.243 338 I C 2.695 178.826 176.117 0.023 0.000 1.085 338 I CA 1.641 62.926 61.300 -0.026 0.000 1.347 338 I CB -0.606 37.248 38.000 -0.242 0.000 1.044 338 I HN 0.113 nan 8.210 nan 0.000 0.408 339 Y N 0.701 121.012 120.300 0.019 0.000 2.165 339 Y HA -0.298 4.250 4.550 -0.003 0.000 0.286 339 Y C 2.714 178.597 175.900 -0.028 0.000 1.155 339 Y CA 1.355 59.446 58.100 -0.016 0.000 1.164 339 Y CB -1.073 37.366 38.460 -0.034 0.000 0.978 339 Y HN 0.221 nan 8.280 nan 0.000 0.513 340 Q N -0.616 119.239 119.800 0.092 0.000 2.050 340 Q HA -0.197 4.142 4.340 -0.003 0.000 0.202 340 Q C 1.972 177.961 176.000 -0.019 0.000 0.980 340 Q CA 1.789 57.577 55.803 -0.025 0.000 0.840 340 Q CB -0.823 27.824 28.738 -0.151 0.000 0.898 340 Q HN 0.504 nan 8.270 nan 0.000 0.424 341 Y N -0.619 119.716 120.300 0.059 0.000 2.224 341 Y HA -0.184 4.365 4.550 -0.003 0.000 0.289 341 Y C 2.082 178.009 175.900 0.045 0.000 1.146 341 Y CA 1.317 59.450 58.100 0.054 0.000 1.182 341 Y CB -0.310 38.179 38.460 0.048 0.000 0.983 341 Y HN 0.174 nan 8.280 nan 0.000 0.524 342 M N -0.374 119.345 119.600 0.198 0.000 2.213 342 M HA -0.177 4.302 4.480 -0.003 0.000 0.263 342 M C 1.828 178.159 176.300 0.052 0.000 1.062 342 M CA 1.404 56.769 55.300 0.108 0.000 1.105 342 M CB -0.899 31.763 32.600 0.104 0.000 1.385 342 M HN 0.211 nan 8.290 nan 0.000 0.417 343 E N 0.034 120.249 120.200 0.025 0.000 2.107 343 E HA -0.158 4.190 4.350 -0.003 0.000 0.191 343 E C 1.917 178.515 176.600 -0.003 0.000 0.982 343 E CA 0.852 57.203 56.400 -0.081 0.000 0.809 343 E CB -0.239 29.401 29.700 -0.099 0.000 0.756 343 E HN 0.564 nan 8.360 nan 0.000 0.459 344 E N 0.582 120.856 120.200 0.122 0.000 2.085 344 E HA -0.136 4.212 4.350 -0.003 0.000 0.194 344 E C 2.105 178.803 176.600 0.164 0.000 0.994 344 E CA 0.980 57.501 56.400 0.202 0.000 0.801 344 E CB -0.070 29.770 29.700 0.232 0.000 0.743 344 E HN 0.188 nan 8.360 nan 0.000 0.453 345 I N -0.250 120.365 120.570 0.074 0.000 2.163 345 I HA -0.264 3.904 4.170 -0.003 0.000 0.240 345 I C 2.142 178.172 176.117 -0.145 0.000 1.081 345 I CA 1.163 62.391 61.300 -0.119 0.000 1.353 345 I CB -0.399 37.445 38.000 -0.260 0.000 1.054 345 I HN 0.243 nan 8.210 nan 0.000 0.407 346 Y N 1.591 121.771 120.300 -0.200 0.000 2.069 346 Y HA -0.396 4.152 4.550 -0.003 0.000 0.278 346 Y C 2.658 178.502 175.900 -0.093 0.000 1.175 346 Y CA 2.216 60.202 58.100 -0.191 0.000 1.134 346 Y CB -0.688 37.624 38.460 -0.247 0.000 0.965 346 Y HN 0.212 nan 8.280 nan 0.000 0.498 347 H N -0.860 118.343 119.070 0.222 0.000 2.422 347 H HA -0.116 4.439 4.556 -0.003 0.000 0.298 347 H C 2.085 177.452 175.328 0.064 0.000 1.098 347 H CA 1.473 57.604 56.048 0.138 0.000 1.315 347 H CB -0.071 29.781 29.762 0.150 0.000 1.382 347 H HN 0.270 nan 8.280 nan 0.000 0.523 348 R N 0.542 121.176 120.500 0.223 0.000 2.307 348 R HA 0.064 4.403 4.340 -0.003 0.000 0.199 348 R C 0.087 176.564 176.300 0.294 0.000 1.000 348 R CA 0.014 56.271 56.100 0.261 0.000 1.023 348 R CB 0.130 30.665 30.300 0.391 0.000 0.908 348 R HN 0.284 nan 8.270 nan 0.000 0.473 349 I N 3.770 124.431 120.570 0.151 0.000 2.769 349 I HA -0.019 4.149 4.170 -0.003 0.000 0.285 349 I C -2.028 174.131 176.117 0.070 0.000 1.173 349 I CA -1.371 60.006 61.300 0.129 0.000 1.389 349 I CB 0.267 38.190 38.000 -0.128 0.000 1.404 349 I HN -0.258 nan 8.210 nan 0.000 0.544 350 P HA 0.067 nan 4.420 nan 0.000 0.281 350 P C 0.345 177.663 177.300 0.030 0.000 1.286 350 P CA -0.275 62.851 63.100 0.044 0.000 0.772 350 P CB 0.625 32.341 31.700 0.027 0.000 0.862 351 D N 1.710 122.118 120.400 0.013 0.000 2.315 351 D HA -0.118 4.521 4.640 -0.003 0.000 0.211 351 D C 0.971 177.282 176.300 0.018 0.000 0.977 351 D CA 1.388 55.392 54.000 0.008 0.000 0.894 351 D CB 0.238 41.041 40.800 0.005 0.000 0.910 351 D HN 0.340 nan 8.370 nan 0.000 0.490 352 S N -0.751 114.962 115.700 0.022 0.000 2.556 352 S HA 0.007 4.475 4.470 -0.003 0.000 0.216 352 S C 0.446 175.067 174.600 0.035 0.000 0.970 352 S CA -0.581 57.634 58.200 0.025 0.000 0.912 352 S CB 0.479 63.691 63.200 0.020 0.000 0.790 352 S HN 0.066 nan 8.310 nan 0.000 0.504 353 D N 2.748 123.173 120.400 0.041 0.000 2.390 353 D HA 0.249 4.888 4.640 -0.003 0.000 0.249 353 D C -1.671 174.672 176.300 0.072 0.000 1.144 353 D CA -1.890 52.144 54.000 0.056 0.000 0.880 353 D CB 1.055 41.893 40.800 0.063 0.000 1.182 353 D HN -0.096 nan 8.370 nan 0.000 0.451 354 P HA -0.131 nan 4.420 nan 0.000 0.218 354 P C 0.349 177.706 177.300 0.095 0.000 1.146 354 P CA 1.031 64.190 63.100 0.098 0.000 0.820 354 P CB 0.281 32.072 31.700 0.151 0.000 0.778 355 S N -2.083 113.683 115.700 0.110 0.000 2.540 355 S HA 0.083 4.552 4.470 -0.003 0.000 0.218 355 S C 1.743 176.401 174.600 0.095 0.000 0.977 355 S CA -0.007 58.258 58.200 0.109 0.000 0.918 355 S CB -0.420 62.859 63.200 0.133 0.000 0.806 355 S HN 0.102 nan 8.310 nan 0.000 0.496 356 S N 2.633 118.381 115.700 0.081 0.000 2.390 356 S HA -0.208 4.260 4.470 -0.003 0.000 0.234 356 S C 2.130 176.749 174.600 0.031 0.000 1.063 356 S CA 2.075 60.306 58.200 0.052 0.000 1.108 356 S CB -0.544 62.675 63.200 0.032 0.000 0.975 356 S HN 0.602 nan 8.310 nan 0.000 0.442 357 S N 1.290 117.012 115.700 0.038 0.000 2.368 357 S HA -0.083 4.385 4.470 -0.003 0.000 0.225 357 S C 1.847 176.478 174.600 0.052 0.000 1.030 357 S CA 1.085 59.308 58.200 0.038 0.000 0.999 357 S CB -0.235 62.988 63.200 0.038 0.000 0.844 357 S HN 0.497 nan 8.310 nan 0.000 0.459 358 K N 0.914 121.356 120.400 0.069 0.000 2.002 358 K HA -0.073 4.245 4.320 -0.003 0.000 0.209 358 K C 2.395 179.052 176.600 0.095 0.000 1.048 358 K CA 1.727 58.071 56.287 0.095 0.000 0.930 358 K CB -0.748 31.820 32.500 0.114 0.000 0.714 358 K HN 0.329 nan 8.250 nan 0.000 0.438 359 T N 1.378 115.981 114.554 0.082 0.000 2.720 359 T HA -0.158 4.190 4.350 -0.003 0.000 0.268 359 T C 1.883 176.601 174.700 0.030 0.000 1.037 359 T CA 1.288 63.416 62.100 0.048 0.000 1.144 359 T CB -0.215 68.663 68.868 0.016 0.000 0.864 359 T HN 0.248 nan 8.240 nan 0.000 0.444 360 R N 0.605 121.124 120.500 0.031 0.000 2.081 360 R HA -0.048 4.291 4.340 -0.003 0.000 0.235 360 R C 2.808 179.166 176.300 0.096 0.000 1.131 360 R CA 1.007 57.161 56.100 0.091 0.000 0.960 360 R CB -0.236 30.099 30.300 0.058 0.000 0.856 360 R HN 0.299 nan 8.270 nan 0.000 0.436 361 Q N 0.624 120.457 119.800 0.056 0.000 2.079 361 Q HA -0.127 4.211 4.340 -0.003 0.000 0.200 361 Q C 2.067 178.057 176.000 -0.017 0.000 0.974 361 Q CA 1.127 56.948 55.803 0.030 0.000 0.840 361 Q CB -0.224 28.536 28.738 0.037 0.000 0.898 361 Q HN 0.229 nan 8.270 nan 0.000 0.430 362 I N 0.337 120.875 120.570 -0.053 0.000 2.394 362 I HA -0.164 4.004 4.170 -0.003 0.000 0.251 362 I C 1.928 177.979 176.117 -0.111 0.000 1.136 362 I CA 0.877 62.065 61.300 -0.187 0.000 1.425 362 I CB -0.236 37.532 38.000 -0.386 0.000 1.079 362 I HN 0.102 nan 8.210 nan 0.000 0.425 363 I N -0.529 120.021 120.570 -0.034 0.000 2.252 363 I HA -0.255 3.913 4.170 -0.003 0.000 0.245 363 I C 2.383 178.471 176.117 -0.049 0.000 1.102 363 I CA 1.176 62.468 61.300 -0.013 0.000 1.385 363 I CB -0.361 37.682 38.000 0.071 0.000 1.064 363 I HN 0.111 nan 8.210 nan 0.000 0.414 364 S N 0.090 115.770 115.700 -0.034 0.000 2.382 364 S HA -0.160 4.308 4.470 -0.003 0.000 0.228 364 S C 2.021 176.580 174.600 -0.069 0.000 1.027 364 S CA 1.782 59.944 58.200 -0.063 0.000 0.991 364 S CB -0.278 62.907 63.200 -0.025 0.000 0.823 364 S HN 0.458 nan 8.310 nan 0.000 0.469 365 T N 2.881 117.398 114.554 -0.061 0.000 2.674 365 T HA -0.037 4.312 4.350 -0.003 0.000 0.265 365 T C 1.740 176.408 174.700 -0.054 0.000 1.039 365 T CA 1.073 63.137 62.100 -0.061 0.000 1.150 365 T CB -0.313 68.506 68.868 -0.082 0.000 0.864 365 T HN 0.224 nan 8.240 nan 0.000 0.427 366 I N 1.429 121.971 120.570 -0.048 0.000 2.208 366 I HA -0.104 4.065 4.170 -0.003 0.000 0.245 366 I C 2.453 178.569 176.117 -0.002 0.000 1.097 366 I CA 1.281 62.590 61.300 0.016 0.000 1.363 366 I CB -1.228 36.802 38.000 0.050 0.000 1.051 366 I HN 0.223 nan 8.210 nan 0.000 0.413 367 R N 0.404 120.841 120.500 -0.106 0.000 2.091 367 R HA -0.136 4.202 4.340 -0.003 0.000 0.238 367 R C 1.675 177.832 176.300 -0.238 0.000 1.136 367 R CA 1.997 57.947 56.100 -0.251 0.000 0.959 367 R CB -0.409 29.755 30.300 -0.228 0.000 0.856 367 R HN 0.559 nan 8.270 nan 0.000 0.437 368 T N -2.868 111.603 114.554 -0.138 0.000 3.214 368 T HA 0.170 4.519 4.350 -0.003 0.000 0.264 368 T C 0.992 175.654 174.700 -0.063 0.000 1.012 368 T CA -0.383 61.654 62.100 -0.105 0.000 0.901 368 T CB 0.798 69.617 68.868 -0.081 0.000 1.070 368 T HN 0.119 nan 8.240 nan 0.000 0.561 369 Q N 0.927 120.700 119.800 -0.044 0.000 2.065 369 Q HA 0.307 4.645 4.340 -0.003 0.000 0.289 369 Q C 0.536 176.544 176.000 0.015 0.000 0.980 369 Q CA -0.440 55.358 55.803 -0.008 0.000 0.848 369 Q CB 0.287 29.028 28.738 0.005 0.000 1.433 369 Q HN 0.376 nan 8.270 nan 0.000 0.488 370 N N 0.000 118.733 118.700 0.055 0.000 1.763 370 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 370 N CA 0.000 53.092 53.050 0.071 0.000 0.885 370 N CB 0.000 38.529 38.487 0.071 0.000 1.341 370 N HN 0.000 nan 8.380 nan 0.000 0.667