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_C 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 QVFKGAVXXX XXXXXXXXXX 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 0.000 175.498 175.510 -0.021 0.000 1.280 38 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 38 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 39 S N 0.511 116.204 115.700 -0.011 0.000 2.387 39 S HA -0.003 4.467 4.470 -0.000 0.000 0.226 39 S C 1.778 176.371 174.600 -0.012 0.000 1.026 39 S CA 0.733 58.922 58.200 -0.019 0.000 0.972 39 S CB -0.209 62.990 63.200 -0.000 0.000 0.814 39 S HN 0.212 nan 8.310 nan 0.000 0.477 40 L N 1.807 123.047 121.223 0.028 0.000 2.056 40 L HA 0.081 4.421 4.340 -0.000 0.000 0.207 40 L C 2.231 179.189 176.870 0.148 0.000 1.078 40 L CA 1.666 56.562 54.840 0.093 0.000 0.749 40 L CB -0.597 41.531 42.059 0.116 0.000 0.901 40 L HN 0.155 nan 8.230 nan 0.000 0.433 41 K N -1.320 119.119 120.400 0.064 0.000 2.026 41 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 41 K C 1.877 178.467 176.600 -0.015 0.000 1.048 41 K CA 1.894 58.206 56.287 0.043 0.000 0.929 41 K CB -0.472 32.020 32.500 -0.013 0.000 0.713 41 K HN 0.358 nan 8.250 nan 0.000 0.439 42 T N 1.044 115.527 114.554 -0.117 0.000 2.759 42 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 42 T C 2.146 176.555 174.700 -0.486 0.000 1.042 42 T CA 1.186 63.081 62.100 -0.341 0.000 1.140 42 T CB -0.464 68.189 68.868 -0.358 0.000 0.864 42 T HN 0.300 nan 8.240 nan 0.000 0.455 43 C N 0.326 119.492 119.300 -0.224 0.000 2.413 43 C HA -0.070 4.390 4.460 -0.000 0.000 0.276 43 C C 2.403 177.321 174.990 -0.120 0.000 1.248 43 C CA 0.213 59.144 59.018 -0.145 0.000 1.742 43 C CB -1.299 26.384 27.740 -0.095 0.000 2.017 43 C HN 0.584 nan 8.230 nan 0.000 0.481 44 Y N 0.976 121.236 120.300 -0.066 0.000 2.293 44 Y HA -0.132 4.418 4.550 -0.000 0.000 0.291 44 Y C 2.551 178.438 175.900 -0.022 0.000 1.137 44 Y CA 1.613 59.693 58.100 -0.033 0.000 1.202 44 Y CB -0.357 38.077 38.460 -0.043 0.000 0.990 44 Y HN 0.304 nan 8.280 nan 0.000 0.537 45 K N -0.326 120.110 120.400 0.061 0.000 2.002 45 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 45 K C 1.690 178.386 176.600 0.160 0.000 1.048 45 K CA 1.701 58.019 56.287 0.052 0.000 0.930 45 K CB -0.485 31.989 32.500 -0.044 0.000 0.714 45 K HN 0.237 nan 8.250 nan 0.000 0.438 46 Y N 1.207 121.543 120.300 0.060 0.000 2.165 46 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 46 Y C 2.299 178.235 175.900 0.060 0.000 1.155 46 Y CA 0.748 58.884 58.100 0.061 0.000 1.164 46 Y CB -1.056 37.441 38.460 0.063 0.000 0.978 46 Y HN 0.113 nan 8.280 nan 0.000 0.513 47 L N 0.695 122.026 121.223 0.181 0.000 2.042 47 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 47 L C 1.949 178.852 176.870 0.054 0.000 1.076 47 L CA 1.891 56.770 54.840 0.064 0.000 0.749 47 L CB -0.775 41.227 42.059 -0.093 0.000 0.893 47 L HN 0.151 nan 8.230 nan 0.000 0.432 48 N N -0.340 118.411 118.700 0.086 0.000 2.216 48 N HA -0.189 4.551 4.740 -0.000 0.000 0.183 48 N C 1.669 177.234 175.510 0.092 0.000 1.017 48 N CA 1.560 54.656 53.050 0.076 0.000 0.861 48 N CB -0.157 38.378 38.487 0.080 0.000 0.986 48 N HN 0.714 nan 8.380 nan 0.000 0.428 49 Q N 0.227 120.103 119.800 0.127 0.000 2.435 49 Q HA 0.004 4.344 4.340 -0.000 0.000 0.207 49 Q C 1.202 177.266 176.000 0.108 0.000 0.956 49 Q CA 1.227 57.099 55.803 0.115 0.000 0.917 49 Q CB -0.210 28.610 28.738 0.136 0.000 0.997 49 Q HN 0.251 nan 8.270 nan 0.000 0.497 50 T N -3.203 111.432 114.554 0.136 0.000 3.022 50 T HA 0.155 4.505 4.350 -0.000 0.000 0.250 50 T C 0.623 175.442 174.700 0.199 0.000 1.060 50 T CA 0.009 62.205 62.100 0.160 0.000 1.013 50 T CB 0.724 69.718 68.868 0.210 0.000 0.982 50 T HN 0.079 nan 8.240 nan 0.000 0.508 51 S N 0.971 116.756 115.700 0.142 0.000 2.640 51 S HA 0.404 4.874 4.470 -0.000 0.000 0.320 51 S C 1.159 175.812 174.600 0.088 0.000 1.097 51 S CA -0.926 57.346 58.200 0.120 0.000 1.092 51 S CB 0.701 63.874 63.200 -0.045 0.000 0.988 51 S HN 0.163 nan 8.310 nan 0.000 0.470 52 R N 2.559 123.114 120.500 0.092 0.000 2.103 52 R HA -0.074 4.266 4.340 -0.000 0.000 0.242 52 R C 1.612 177.955 176.300 0.072 0.000 1.142 52 R CA 1.971 58.112 56.100 0.069 0.000 0.960 52 R CB -0.765 29.567 30.300 0.053 0.000 0.858 52 R HN 0.793 nan 8.270 nan 0.000 0.439 53 S N -2.948 112.813 115.700 0.101 0.000 2.615 53 S HA 0.087 4.557 4.470 -0.000 0.000 0.277 53 S C 1.196 175.900 174.600 0.174 0.000 1.068 53 S CA -0.585 57.681 58.200 0.111 0.000 1.315 53 S CB -0.369 62.892 63.200 0.101 0.000 1.193 53 S HN 0.101 nan 8.310 nan 0.000 0.656 54 F N 3.460 123.400 119.950 -0.017 0.000 2.456 54 F HA 0.454 4.981 4.527 -0.000 0.000 0.298 54 F C 2.465 178.235 175.800 -0.051 0.000 1.104 54 F CA 0.131 58.120 58.000 -0.019 0.000 1.435 54 F CB -0.523 38.468 39.000 -0.015 0.000 1.078 54 F HN 0.361 nan 8.300 nan 0.000 0.546 55 A N 0.172 122.955 122.820 -0.062 0.000 1.948 55 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 55 A C 2.470 179.991 177.584 -0.105 0.000 1.177 55 A CA 1.929 53.886 52.037 -0.133 0.000 0.636 55 A CB -1.370 17.593 19.000 -0.061 0.000 0.815 55 A HN 0.368 nan 8.150 nan 0.000 0.449 56 A N -0.673 122.105 122.820 -0.070 0.000 1.930 56 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 56 A C 2.200 179.716 177.584 -0.114 0.000 1.175 56 A CA 1.737 53.738 52.037 -0.060 0.000 0.627 56 A CB -0.792 18.194 19.000 -0.022 0.000 0.815 56 A HN 0.443 nan 8.150 nan 0.000 0.443 57 V N 0.146 119.935 119.914 -0.208 0.000 2.358 57 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 57 V C 2.378 178.298 176.094 -0.291 0.000 1.047 57 V CA 1.838 63.975 62.300 -0.272 0.000 1.035 57 V CB -0.737 30.780 31.823 -0.510 0.000 0.658 57 V HN 0.557 nan 8.190 nan 0.000 0.452 58 I N -0.208 120.139 120.570 -0.371 0.000 2.226 58 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 58 I C 2.627 178.639 176.117 -0.176 0.000 1.100 58 I CA 1.541 62.651 61.300 -0.316 0.000 1.374 58 I CB -0.385 37.461 38.000 -0.257 0.000 1.057 58 I HN 0.332 nan 8.210 nan 0.000 0.413 59 Q N 0.349 120.099 119.800 -0.084 0.000 2.439 59 Q HA -0.106 4.234 4.340 -0.000 0.000 0.211 59 Q C 1.973 177.926 176.000 -0.078 0.000 0.978 59 Q CA 1.175 56.972 55.803 -0.011 0.000 0.897 59 Q CB -0.071 28.667 28.738 0.001 0.000 0.956 59 Q HN 0.560 nan 8.270 nan 0.000 0.483 60 A N -0.072 122.681 122.820 -0.112 0.000 2.275 60 A HA 0.158 4.478 4.320 -0.000 0.000 0.212 60 A C 0.559 178.054 177.584 -0.148 0.000 1.201 60 A CA -0.198 51.773 52.037 -0.111 0.000 0.843 60 A CB 0.151 19.098 19.000 -0.088 0.000 0.873 60 A HN 0.183 nan 8.150 nan 0.000 0.492 61 L N 1.415 122.522 121.223 -0.194 0.000 2.456 61 L HA 0.095 4.435 4.340 -0.000 0.000 0.272 61 L C -0.401 176.311 176.870 -0.263 0.000 1.189 61 L CA -0.596 54.089 54.840 -0.258 0.000 0.846 61 L CB 0.324 42.192 42.059 -0.317 0.000 1.111 61 L HN 0.194 nan 8.230 nan 0.000 0.475 62 D N 2.502 122.660 120.400 -0.405 0.000 2.443 62 D HA 0.216 4.856 4.640 -0.000 0.000 0.239 62 D C 0.872 176.945 176.300 -0.378 0.000 1.136 62 D CA 0.978 54.679 54.000 -0.498 0.000 0.879 62 D CB 0.896 41.108 40.800 -0.980 0.000 1.195 62 D HN 0.734 nan 8.370 nan 0.000 0.443 63 G N 2.748 111.493 108.800 -0.093 0.000 2.648 63 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.357 63 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.357 63 G C 0.998 175.965 174.900 0.111 0.000 1.342 63 G CA 0.795 45.971 45.100 0.125 0.000 0.978 63 G HN 0.651 nan 8.290 nan 0.000 0.532 64 E N 0.025 120.359 120.200 0.223 0.000 2.331 64 E HA -0.102 4.247 4.350 -0.000 0.000 0.199 64 E C 2.747 179.318 176.600 -0.049 0.000 1.008 64 E CA 1.333 57.807 56.400 0.124 0.000 0.843 64 E CB -0.169 29.679 29.700 0.247 0.000 0.761 64 E HN 0.553 nan 8.360 nan 0.000 0.507 65 M N -0.126 119.475 119.600 0.001 0.000 2.175 65 M HA -0.151 4.329 4.480 -0.000 0.000 0.264 65 M C 2.362 178.587 176.300 -0.124 0.000 1.063 65 M CA 1.183 56.429 55.300 -0.090 0.000 1.119 65 M CB -0.158 32.412 32.600 -0.051 0.000 1.377 65 M HN 0.020 nan 8.290 nan 0.000 0.415 66 R N 0.779 121.223 120.500 -0.093 0.000 2.132 66 R HA -0.212 4.128 4.340 -0.000 0.000 0.233 66 R C 1.888 178.197 176.300 0.014 0.000 1.125 66 R CA 2.342 58.416 56.100 -0.043 0.000 0.914 66 R CB -0.313 29.992 30.300 0.007 0.000 0.845 66 R HN 0.340 nan 8.270 nan 0.000 0.431 67 N N 0.132 118.864 118.700 0.052 0.000 2.104 67 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 67 N C 1.568 177.064 175.510 -0.023 0.000 1.024 67 N CA 1.617 54.699 53.050 0.054 0.000 0.853 67 N CB -0.558 37.976 38.487 0.079 0.000 1.008 67 N HN 0.369 nan 8.380 nan 0.000 0.424 68 A N 0.527 123.284 122.820 -0.105 0.000 1.883 68 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 68 A C 2.443 180.032 177.584 0.007 0.000 1.186 68 A CA 1.720 53.670 52.037 -0.144 0.000 0.624 68 A CB -0.901 17.797 19.000 -0.502 0.000 0.822 68 A HN 0.125 nan 8.150 nan 0.000 0.444 69 V N -1.027 118.883 119.914 -0.006 0.000 2.427 69 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 69 V C 2.684 178.864 176.094 0.143 0.000 1.051 69 V CA 1.709 64.075 62.300 0.110 0.000 1.048 69 V CB -1.150 30.629 31.823 -0.073 0.000 0.666 69 V HN 0.837 nan 8.190 nan 0.000 0.456 70 C N 0.310 119.608 119.300 -0.004 0.000 2.432 70 C HA -0.141 4.319 4.460 -0.000 0.000 0.277 70 C C 2.588 177.594 174.990 0.027 0.000 1.249 70 C CA 0.847 59.800 59.018 -0.107 0.000 1.725 70 C CB -0.915 26.541 27.740 -0.474 0.000 2.028 70 C HN 0.498 nan 8.230 nan 0.000 0.477 71 I N 0.452 121.059 120.570 0.060 0.000 2.252 71 I HA -0.065 4.105 4.170 -0.000 0.000 0.245 71 I C 2.373 178.664 176.117 0.290 0.000 1.102 71 I CA 1.549 62.938 61.300 0.149 0.000 1.385 71 I CB -1.860 36.242 38.000 0.170 0.000 1.064 71 I HN 0.319 nan 8.210 nan 0.000 0.414 72 F N 1.318 121.348 119.950 0.134 0.000 2.095 72 F HA -0.294 4.232 4.527 -0.000 0.000 0.298 72 F C 2.736 178.634 175.800 0.163 0.000 1.104 72 F CA 1.434 59.523 58.000 0.148 0.000 1.232 72 F CB -1.107 37.967 39.000 0.123 0.000 0.987 72 F HN 0.082 nan 8.300 nan 0.000 0.475 73 Y N 0.398 120.731 120.300 0.055 0.000 2.181 73 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 73 Y C 2.227 178.126 175.900 -0.002 0.000 1.146 73 Y CA 1.982 60.062 58.100 -0.034 0.000 1.164 73 Y CB -0.509 37.990 38.460 0.065 0.000 0.982 73 Y HN 0.076 nan 8.280 nan 0.000 0.515 74 L N -1.494 119.890 121.223 0.268 0.000 2.093 74 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 74 L C 2.306 179.302 176.870 0.209 0.000 1.085 74 L CA 0.910 55.887 54.840 0.227 0.000 0.755 74 L CB -0.709 41.475 42.059 0.210 0.000 0.904 74 L HN 0.109 nan 8.230 nan 0.000 0.435 75 V N 0.190 120.241 119.914 0.228 0.000 2.307 75 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 75 V C 2.383 178.608 176.094 0.218 0.000 1.045 75 V CA 1.523 64.054 62.300 0.385 0.000 1.024 75 V CB -0.261 31.779 31.823 0.362 0.000 0.651 75 V HN 0.329 nan 8.190 nan 0.000 0.449 76 L N -0.545 120.639 121.223 -0.064 0.000 2.083 76 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 76 L C 2.703 179.408 176.870 -0.274 0.000 1.083 76 L CA 1.407 56.083 54.840 -0.273 0.000 0.752 76 L CB -0.574 41.179 42.059 -0.511 0.000 0.899 76 L HN 0.225 nan 8.230 nan 0.000 0.433 77 R N 0.548 120.910 120.500 -0.229 0.000 2.096 77 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 77 R C 2.216 178.469 176.300 -0.078 0.000 1.127 77 R CA 1.601 57.594 56.100 -0.178 0.000 0.968 77 R CB -0.602 29.641 30.300 -0.095 0.000 0.861 77 R HN 0.349 nan 8.270 nan 0.000 0.440 78 A N 0.071 122.916 122.820 0.042 0.000 1.898 78 A HA -0.092 4.227 4.320 -0.000 0.000 0.216 78 A C 1.970 179.428 177.584 -0.209 0.000 1.181 78 A CA 1.263 53.362 52.037 0.104 0.000 0.620 78 A CB -0.665 18.649 19.000 0.523 0.000 0.819 78 A HN 0.320 nan 8.150 nan 0.000 0.442 79 L N 0.339 121.219 121.223 -0.572 0.000 2.046 79 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 79 L C 1.738 178.340 176.870 -0.448 0.000 1.077 79 L CA 2.194 56.492 54.840 -0.904 0.000 0.747 79 L CB -0.775 40.617 42.059 -1.111 0.000 0.896 79 L HN 0.405 nan 8.230 nan 0.000 0.432 80 D N -1.382 118.827 120.400 -0.318 0.000 2.117 80 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 80 D C 1.820 178.027 176.300 -0.154 0.000 0.982 80 D CA 1.852 55.720 54.000 -0.220 0.000 0.828 80 D CB 0.218 40.888 40.800 -0.216 0.000 0.967 80 D HN 0.386 nan 8.370 nan 0.000 0.464 81 T N 1.713 116.186 114.554 -0.134 0.000 2.684 81 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 81 T C 2.261 176.907 174.700 -0.090 0.000 1.036 81 T CA 0.663 62.715 62.100 -0.079 0.000 1.148 81 T CB -0.316 68.529 68.868 -0.038 0.000 0.863 81 T HN 0.121 nan 8.240 nan 0.000 0.436 82 L N 0.779 121.910 121.223 -0.154 0.000 1.994 82 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 82 L C 2.875 179.662 176.870 -0.138 0.000 1.071 82 L CA 1.994 56.716 54.840 -0.197 0.000 0.745 82 L CB -0.613 41.281 42.059 -0.275 0.000 0.892 82 L HN 0.466 nan 8.230 nan 0.000 0.431 83 E N 0.820 120.942 120.200 -0.131 0.000 2.106 83 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 83 E C 1.345 177.955 176.600 0.018 0.000 0.984 83 E CA 1.632 57.999 56.400 -0.054 0.000 0.806 83 E CB -0.290 29.382 29.700 -0.046 0.000 0.750 83 E HN 0.679 nan 8.360 nan 0.000 0.458 84 D N -0.037 120.368 120.400 0.008 0.000 2.339 84 D HA -0.065 4.575 4.640 -0.000 0.000 0.217 84 D C 0.060 176.380 176.300 0.033 0.000 1.050 84 D CA -0.002 54.031 54.000 0.054 0.000 0.856 84 D CB -0.103 40.724 40.800 0.044 0.000 0.922 84 D HN 0.063 nan 8.370 nan 0.000 0.518 85 D N 0.975 121.381 120.400 0.010 0.000 2.441 85 D HA -0.034 4.606 4.640 -0.000 0.000 0.243 85 D C 0.866 177.182 176.300 0.028 0.000 1.257 85 D CA -0.120 53.892 54.000 0.019 0.000 1.027 85 D CB 0.353 41.165 40.800 0.020 0.000 1.084 85 D HN -0.051 nan 8.370 nan 0.000 0.514 86 M N 1.765 121.380 119.600 0.025 0.000 2.629 86 M HA -0.090 4.390 4.480 -0.000 0.000 0.257 86 M C 1.805 178.118 176.300 0.022 0.000 1.071 86 M CA 0.775 56.086 55.300 0.019 0.000 1.077 86 M CB -1.393 31.207 32.600 0.000 0.000 1.423 86 M HN 0.381 nan 8.290 nan 0.000 0.508 87 T N -2.993 111.581 114.554 0.033 0.000 3.129 87 T HA 0.236 4.586 4.350 -0.000 0.000 0.251 87 T C 0.759 175.495 174.700 0.060 0.000 1.117 87 T CA -0.081 62.042 62.100 0.039 0.000 1.034 87 T CB -0.095 68.796 68.868 0.038 0.000 0.968 87 T HN 0.239 nan 8.240 nan 0.000 0.526 88 I N 2.750 123.362 120.570 0.070 0.000 2.342 88 I HA 0.243 4.412 4.170 -0.000 0.000 0.291 88 I C -0.004 176.150 176.117 0.062 0.000 1.010 88 I CA -0.821 60.534 61.300 0.092 0.000 1.308 88 I CB 1.359 39.414 38.000 0.092 0.000 1.400 88 I HN 0.093 nan 8.210 nan 0.000 0.488 89 S N 5.152 120.892 115.700 0.065 0.000 2.516 89 S HA -0.001 4.469 4.470 -0.000 0.000 0.282 89 S C 1.587 176.211 174.600 0.040 0.000 1.286 89 S CA -0.753 57.476 58.200 0.047 0.000 1.066 89 S CB 1.232 64.461 63.200 0.047 0.000 0.884 89 S HN 0.623 nan 8.310 nan 0.000 0.491 90 V N 1.712 121.644 119.914 0.029 0.000 2.439 90 V HA -0.293 3.827 4.120 -0.000 0.000 0.253 90 V C 1.716 177.818 176.094 0.012 0.000 1.074 90 V CA 1.950 64.261 62.300 0.017 0.000 1.076 90 V CB -1.025 30.807 31.823 0.015 0.000 0.664 90 V HN 0.841 nan 8.190 nan 0.000 0.461 91 E N 1.707 121.922 120.200 0.024 0.000 2.017 91 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 91 E C 2.250 178.875 176.600 0.041 0.000 0.997 91 E CA 1.861 58.279 56.400 0.029 0.000 0.804 91 E CB -0.287 29.433 29.700 0.033 0.000 0.757 91 E HN 0.884 nan 8.360 nan 0.000 0.448 92 K N 1.167 121.602 120.400 0.059 0.000 2.296 92 K HA -0.024 4.296 4.320 -0.000 0.000 0.200 92 K C 1.964 178.612 176.600 0.080 0.000 1.048 92 K CA 0.847 57.187 56.287 0.087 0.000 0.966 92 K CB 0.138 32.710 32.500 0.120 0.000 0.754 92 K HN -0.122 nan 8.250 nan 0.000 0.466 93 K N 1.158 121.584 120.400 0.042 0.000 2.026 93 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 93 K C 1.950 178.520 176.600 -0.049 0.000 1.048 93 K CA 1.447 57.732 56.287 -0.003 0.000 0.929 93 K CB -0.131 32.362 32.500 -0.012 0.000 0.713 93 K HN 0.018 nan 8.250 nan 0.000 0.439 94 V N 1.451 121.322 119.914 -0.072 0.000 2.250 94 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 94 V C -1.034 174.943 176.094 -0.195 0.000 1.060 94 V CA 2.083 64.268 62.300 -0.192 0.000 1.030 94 V CB -1.227 30.514 31.823 -0.137 0.000 0.643 94 V HN 0.321 nan 8.190 nan 0.000 0.445 95 P HA -0.085 nan 4.420 nan 0.000 0.219 95 P C 1.930 179.272 177.300 0.070 0.000 1.150 95 P CA 1.199 64.350 63.100 0.086 0.000 0.814 95 P CB -0.043 31.732 31.700 0.125 0.000 0.787 96 L N -1.407 119.867 121.223 0.084 0.000 2.012 96 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 96 L C 2.390 179.270 176.870 0.017 0.000 1.073 96 L CA 1.536 56.461 54.840 0.142 0.000 0.748 96 L CB -0.993 41.106 42.059 0.067 0.000 0.891 96 L HN -0.025 nan 8.230 nan 0.000 0.431 97 L N -1.570 119.607 121.223 -0.076 0.000 2.109 97 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 97 L C 2.463 179.309 176.870 -0.040 0.000 1.086 97 L CA 1.216 55.986 54.840 -0.117 0.000 0.760 97 L CB -0.737 41.213 42.059 -0.181 0.000 0.910 97 L HN 0.312 nan 8.230 nan 0.000 0.437 98 H N -0.301 118.740 119.070 -0.049 0.000 2.357 98 H HA -0.058 4.498 4.556 -0.000 0.000 0.301 98 H C 1.610 176.908 175.328 -0.049 0.000 1.082 98 H CA 1.076 57.107 56.048 -0.029 0.000 1.342 98 H CB 0.279 30.029 29.762 -0.021 0.000 1.389 98 H HN 0.299 nan 8.280 nan 0.000 0.511 99 N N 0.336 118.948 118.700 -0.146 0.000 2.398 99 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 99 N C 1.294 175.986 175.510 -1.363 0.000 1.122 99 N CA 0.105 52.755 53.050 -0.666 0.000 0.866 99 N CB -0.061 38.034 38.487 -0.653 0.000 0.970 99 N HN 0.241 nan 8.380 nan 0.000 0.462 100 F N 3.365 122.697 119.950 -1.029 0.000 2.115 100 F HA -0.302 4.225 4.527 -0.000 0.000 0.300 100 F C 2.651 178.045 175.800 -0.677 0.000 1.092 100 F CA 1.845 59.277 58.000 -0.947 0.000 1.245 100 F CB -0.240 38.513 39.000 -0.411 0.000 0.995 100 F HN 0.289 nan 8.300 nan 0.000 0.481 101 H N -0.988 117.853 119.070 -0.382 0.000 2.421 101 H HA -0.084 4.472 4.556 -0.000 0.000 0.298 101 H C 1.997 177.170 175.328 -0.258 0.000 1.087 101 H CA 1.569 57.462 56.048 -0.257 0.000 1.330 101 H CB -1.333 28.391 29.762 -0.064 0.000 1.388 101 H HN 0.382 nan 8.280 nan 0.000 0.526 102 S N 0.658 115.755 115.700 -1.005 0.000 2.436 102 S HA -0.061 4.409 4.470 -0.000 0.000 0.228 102 S C 1.825 176.283 174.600 -0.237 0.000 1.014 102 S CA 0.379 58.266 58.200 -0.522 0.000 0.950 102 S CB -0.600 62.251 63.200 -0.583 0.000 0.784 102 S HN 0.175 nan 8.310 nan 0.000 0.504 103 F N 1.747 121.377 119.950 -0.534 0.000 2.269 103 F HA 0.129 4.656 4.527 -0.000 0.000 0.301 103 F C 1.877 177.559 175.800 -0.197 0.000 1.082 103 F CA -0.545 57.134 58.000 -0.535 0.000 1.360 103 F CB -1.163 37.036 39.000 -1.336 0.000 1.041 103 F HN 0.191 nan 8.300 nan 0.000 0.512 104 L N -1.409 119.692 121.223 -0.203 0.000 2.187 104 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 104 L C 1.533 178.236 176.870 -0.277 0.000 1.100 104 L CA 1.627 56.229 54.840 -0.398 0.000 0.765 104 L CB -1.470 39.961 42.059 -1.045 0.000 0.904 104 L HN 0.178 nan 8.230 nan 0.000 0.437 105 Y N -1.617 118.750 120.300 0.112 0.000 2.507 105 Y HA 0.265 4.815 4.550 -0.000 0.000 0.254 105 Y C 0.677 176.666 175.900 0.147 0.000 1.171 105 Y CA -0.457 57.739 58.100 0.160 0.000 1.238 105 Y CB 0.030 38.565 38.460 0.126 0.000 1.148 105 Y HN 0.186 nan 8.280 nan 0.000 0.525 106 Q N 0.999 120.963 119.800 0.274 0.000 2.462 106 Q HA 0.200 4.540 4.340 -0.000 0.000 0.247 106 Q C -2.021 174.137 176.000 0.264 0.000 1.044 106 Q CA -1.901 54.061 55.803 0.266 0.000 0.803 106 Q CB 1.283 30.203 28.738 0.303 0.000 1.190 106 Q HN 0.104 nan 8.270 nan 0.000 0.507 107 P HA -0.207 nan 4.420 nan 0.000 0.218 107 P C 0.071 177.464 177.300 0.155 0.000 1.146 107 P CA 1.383 64.580 63.100 0.161 0.000 0.820 107 P CB 0.357 32.131 31.700 0.124 0.000 0.778 108 D N -3.838 116.656 120.400 0.157 0.000 2.369 108 D HA 0.035 4.675 4.640 -0.000 0.000 0.211 108 D C 0.151 176.507 176.300 0.094 0.000 1.077 108 D CA -0.223 53.840 54.000 0.105 0.000 0.842 108 D CB -0.441 40.400 40.800 0.069 0.000 0.947 108 D HN 0.192 nan 8.370 nan 0.000 0.509 109 W N 3.452 124.767 121.300 0.026 0.000 2.210 109 W HA 0.147 4.807 4.660 -0.000 0.000 0.330 109 W C 0.583 177.090 176.519 -0.019 0.000 1.334 109 W CA -0.027 57.267 57.345 -0.084 0.000 1.227 109 W CB 0.429 29.742 29.460 -0.245 0.000 1.178 109 W HN -0.136 nan 8.180 nan 0.000 0.560 110 R N 4.946 124.614 120.500 -1.387 0.000 2.690 110 R HA 0.562 4.902 4.340 -0.000 0.000 0.269 110 R C -2.327 173.134 176.300 -1.398 0.000 1.037 110 R CA -1.067 54.324 56.100 -1.182 0.000 0.877 110 R CB 1.040 31.076 30.300 -0.438 0.000 1.255 110 R HN 0.450 nan 8.270 nan 0.000 0.467 111 F N 3.518 122.828 119.950 -1.066 0.000 2.445 111 F HA 0.402 4.929 4.527 -0.000 0.000 0.348 111 F C 0.195 175.816 175.800 -0.299 0.000 1.125 111 F CA -1.037 56.610 58.000 -0.588 0.000 0.983 111 F CB 1.908 40.723 39.000 -0.309 0.000 1.198 111 F HN 0.564 nan 8.300 nan 0.000 0.436 112 M N 3.388 122.654 119.600 -0.555 0.000 2.502 112 M HA 0.153 4.633 4.480 -0.000 0.000 0.243 112 M C 0.967 177.003 176.300 -0.441 0.000 1.130 112 M CA 0.611 55.681 55.300 -0.384 0.000 1.055 112 M CB -0.547 31.873 32.600 -0.299 0.000 1.457 112 M HN 0.582 nan 8.290 nan 0.000 0.488 113 E N 0.112 119.783 120.200 -0.882 0.000 2.476 113 E HA 0.068 4.418 4.350 -0.000 0.000 0.191 113 E C 0.345 176.866 176.600 -0.132 0.000 1.064 113 E CA -0.160 55.891 56.400 -0.583 0.000 0.866 113 E CB 0.350 29.613 29.700 -0.729 0.000 0.952 113 E HN 0.137 nan 8.360 nan 0.000 0.492 114 S N 1.346 117.094 115.700 0.081 0.000 2.548 114 S HA 0.106 4.576 4.470 -0.000 0.000 0.277 114 S C 0.382 175.035 174.600 0.089 0.000 1.315 114 S CA -0.179 58.170 58.200 0.249 0.000 1.050 114 S CB 0.714 64.098 63.200 0.305 0.000 0.918 114 S HN 0.107 nan 8.310 nan 0.000 0.497 115 K N 2.705 123.152 120.400 0.079 0.000 2.934 115 K HA 0.282 4.602 4.320 -0.000 0.000 0.210 115 K C -0.420 176.198 176.600 0.030 0.000 1.122 115 K CA -0.235 56.073 56.287 0.035 0.000 1.033 115 K CB 0.305 32.820 32.500 0.024 0.000 0.779 115 K HN 0.581 nan 8.250 nan 0.000 0.459 116 E N 0.689 120.911 120.200 0.036 0.000 2.232 116 E HA 0.161 4.511 4.350 -0.000 0.000 0.264 116 E C 0.650 177.257 176.600 0.012 0.000 0.973 116 E CA -0.398 56.014 56.400 0.021 0.000 0.849 116 E CB 1.521 31.234 29.700 0.021 0.000 1.198 116 E HN 0.046 nan 8.360 nan 0.000 0.407 117 K N 1.114 121.516 120.400 0.004 0.000 2.020 117 K HA -0.172 4.148 4.320 -0.000 0.000 0.212 117 K C 0.072 176.671 176.600 -0.001 0.000 1.050 117 K CA 2.040 58.328 56.287 0.001 0.000 0.929 117 K CB -0.034 32.466 32.500 0.001 0.000 0.714 117 K HN 0.491 nan 8.250 nan 0.000 0.443 118 D N 0.772 121.171 120.400 -0.003 0.000 2.352 118 D HA -0.032 4.608 4.640 -0.000 0.000 0.236 118 D C 1.242 177.533 176.300 -0.015 0.000 1.148 118 D CA 0.161 54.154 54.000 -0.012 0.000 0.844 118 D CB 0.064 40.863 40.800 -0.002 0.000 0.933 118 D HN 0.425 nan 8.370 nan 0.000 0.507 119 R N 0.672 121.171 120.500 -0.001 0.000 2.185 119 R HA -0.258 4.082 4.340 -0.000 0.000 0.247 119 R C 1.817 178.107 176.300 -0.015 0.000 1.159 119 R CA 1.096 57.208 56.100 0.019 0.000 0.988 119 R CB -0.442 29.872 30.300 0.024 0.000 0.871 119 R HN 0.072 nan 8.270 nan 0.000 0.458 120 Q N 1.512 121.263 119.800 -0.081 0.000 2.170 120 Q HA -0.097 4.243 4.340 -0.000 0.000 0.203 120 Q C 2.028 177.874 176.000 -0.257 0.000 0.976 120 Q CA 1.670 57.364 55.803 -0.181 0.000 0.858 120 Q CB -0.208 28.365 28.738 -0.275 0.000 0.907 120 Q HN 0.262 nan 8.270 nan 0.000 0.433 121 V N -0.360 119.442 119.914 -0.186 0.000 2.626 121 V HA -0.145 3.974 4.120 -0.000 0.000 0.252 121 V C 1.676 177.901 176.094 0.218 0.000 1.067 121 V CA 1.135 63.408 62.300 -0.045 0.000 1.081 121 V CB -0.159 31.693 31.823 0.048 0.000 0.686 121 V HN 0.390 nan 8.190 nan 0.000 0.468 122 L N -0.514 120.807 121.223 0.163 0.000 2.202 122 L HA 0.069 4.409 4.340 -0.000 0.000 0.205 122 L C 2.366 179.282 176.870 0.076 0.000 1.083 122 L CA 1.586 56.546 54.840 0.200 0.000 0.790 122 L CB -0.969 41.204 42.059 0.190 0.000 0.942 122 L HN 0.384 nan 8.230 nan 0.000 0.452 123 E N -0.884 119.332 120.200 0.026 0.000 2.150 123 E HA -0.193 4.156 4.350 -0.000 0.000 0.193 123 E C 0.407 177.013 176.600 0.009 0.000 0.985 123 E CA 1.076 57.457 56.400 -0.032 0.000 0.814 123 E CB 0.119 29.796 29.700 -0.038 0.000 0.752 123 E HN 0.254 nan 8.360 nan 0.000 0.466 124 D N -0.856 119.589 120.400 0.075 0.000 2.755 124 D HA 0.052 4.692 4.640 -0.000 0.000 0.257 124 D C 0.382 176.823 176.300 0.235 0.000 1.291 124 D CA -0.352 53.739 54.000 0.152 0.000 0.836 124 D CB -0.219 40.722 40.800 0.234 0.000 1.059 124 D HN -0.070 nan 8.370 nan 0.000 0.486 125 F N 1.198 121.201 119.950 0.089 0.000 2.161 125 F HA 0.007 4.534 4.527 -0.000 0.000 0.300 125 F C -0.984 174.915 175.800 0.165 0.000 1.089 125 F CA 0.734 58.840 58.000 0.177 0.000 1.282 125 F CB -0.820 38.359 39.000 0.298 0.000 1.010 125 F HN 0.164 nan 8.300 nan 0.000 0.485 126 P HA -0.169 nan 4.420 nan 0.000 0.217 126 P C 1.567 178.889 177.300 0.037 0.000 1.148 126 P CA 2.379 65.545 63.100 0.110 0.000 0.834 126 P CB -0.218 31.544 31.700 0.102 0.000 0.783 127 T N -1.320 113.265 114.554 0.051 0.000 2.857 127 T HA -0.030 4.320 4.350 -0.000 0.000 0.266 127 T C 1.721 176.412 174.700 -0.016 0.000 1.048 127 T CA 0.961 63.084 62.100 0.038 0.000 1.139 127 T CB -0.635 68.285 68.868 0.087 0.000 0.874 127 T HN 0.104 nan 8.240 nan 0.000 0.455 128 I N 1.716 122.231 120.570 -0.092 0.000 2.277 128 I HA -0.122 4.048 4.170 -0.000 0.000 0.243 128 I C 2.824 178.785 176.117 -0.262 0.000 1.094 128 I CA 1.128 62.313 61.300 -0.191 0.000 1.393 128 I CB -0.408 37.404 38.000 -0.313 0.000 1.078 128 I HN 0.289 nan 8.210 nan 0.000 0.417 129 S N 1.461 116.897 115.700 -0.440 0.000 2.399 129 S HA -0.200 4.270 4.470 -0.000 0.000 0.231 129 S C 2.026 176.636 174.600 0.016 0.000 1.022 129 S CA 0.951 59.012 58.200 -0.231 0.000 0.983 129 S CB -0.838 62.278 63.200 -0.142 0.000 0.803 129 S HN 0.366 nan 8.310 nan 0.000 0.480 130 L N 1.819 123.045 121.223 0.004 0.000 2.046 130 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 130 L C 2.422 179.317 176.870 0.041 0.000 1.077 130 L CA 1.935 56.798 54.840 0.040 0.000 0.747 130 L CB -0.700 41.378 42.059 0.031 0.000 0.896 130 L HN 0.142 nan 8.230 nan 0.000 0.432 131 E N -0.926 119.294 120.200 0.033 0.000 2.152 131 E HA -0.190 4.159 4.350 -0.000 0.000 0.192 131 E C 2.042 178.679 176.600 0.062 0.000 0.983 131 E CA 1.056 57.480 56.400 0.040 0.000 0.818 131 E CB -0.483 29.236 29.700 0.032 0.000 0.758 131 E HN 0.576 nan 8.360 nan 0.000 0.467 132 F N 2.399 122.309 119.950 -0.067 0.000 2.095 132 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 132 F C 2.111 177.888 175.800 -0.039 0.000 1.104 132 F CA 1.616 59.579 58.000 -0.062 0.000 1.232 132 F CB -0.040 38.880 39.000 -0.133 0.000 0.987 132 F HN -0.143 nan 8.300 nan 0.000 0.475 133 R N 0.039 120.486 120.500 -0.090 0.000 2.237 133 R HA -0.097 4.243 4.340 -0.000 0.000 0.219 133 R C 1.216 177.454 176.300 -0.103 0.000 1.080 133 R CA 1.003 57.017 56.100 -0.143 0.000 0.995 133 R CB -0.514 29.817 30.300 0.052 0.000 0.875 133 R HN 0.304 nan 8.270 nan 0.000 0.462 134 N N 0.206 118.869 118.700 -0.061 0.000 2.412 134 N HA 0.058 4.797 4.740 -0.000 0.000 0.184 134 N C 0.143 175.634 175.510 -0.030 0.000 1.101 134 N CA 0.387 53.422 53.050 -0.025 0.000 0.881 134 N CB 0.222 38.713 38.487 0.007 0.000 0.969 134 N HN 0.099 nan 8.380 nan 0.000 0.459 135 L N 0.496 121.669 121.223 -0.084 0.000 2.453 135 L HA 0.346 4.686 4.340 -0.000 0.000 0.261 135 L C 0.802 177.657 176.870 -0.025 0.000 1.179 135 L CA -0.878 53.953 54.840 -0.014 0.000 0.813 135 L CB 0.389 42.428 42.059 -0.032 0.000 1.110 135 L HN -0.005 nan 8.230 nan 0.000 0.466 136 A N 1.184 124.041 122.820 0.062 0.000 2.483 136 A HA -0.007 4.312 4.320 -0.000 0.000 0.238 136 A C 1.283 178.765 177.584 -0.171 0.000 1.070 136 A CA -0.027 51.958 52.037 -0.087 0.000 0.770 136 A CB 0.156 19.038 19.000 -0.198 0.000 1.008 136 A HN 0.957 nan 8.150 nan 0.000 0.497 137 E N 1.669 121.775 120.200 -0.156 0.000 2.114 137 E HA -0.312 4.038 4.350 -0.000 0.000 0.199 137 E C 1.749 178.254 176.600 -0.158 0.000 1.008 137 E CA 2.135 58.458 56.400 -0.127 0.000 0.810 137 E CB -0.146 29.500 29.700 -0.090 0.000 0.739 137 E HN 0.824 nan 8.360 nan 0.000 0.456 138 K N -0.760 119.475 120.400 -0.275 0.000 2.152 138 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 138 K C 1.831 178.292 176.600 -0.233 0.000 1.048 138 K CA 1.668 57.777 56.287 -0.297 0.000 0.933 138 K CB -0.446 31.804 32.500 -0.416 0.000 0.721 138 K HN 0.188 nan 8.250 nan 0.000 0.447 139 Y N 1.991 122.255 120.300 -0.059 0.000 2.269 139 Y HA 0.016 4.566 4.550 -0.000 0.000 0.294 139 Y C 2.508 178.361 175.900 -0.077 0.000 1.120 139 Y CA 0.422 58.476 58.100 -0.076 0.000 1.159 139 Y CB -0.623 37.793 38.460 -0.073 0.000 1.024 139 Y HN 0.103 nan 8.280 nan 0.000 0.532 140 Q N -0.427 119.357 119.800 -0.026 0.000 2.096 140 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 140 Q C 2.051 178.176 176.000 0.209 0.000 0.982 140 Q CA 2.231 57.964 55.803 -0.116 0.000 0.850 140 Q CB -0.534 28.005 28.738 -0.332 0.000 0.901 140 Q HN 0.431 nan 8.270 nan 0.000 0.422 141 T N 0.785 115.410 114.554 0.118 0.000 2.684 141 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 141 T C 2.091 176.858 174.700 0.112 0.000 1.036 141 T CA 1.472 63.647 62.100 0.125 0.000 1.148 141 T CB -0.311 68.586 68.868 0.048 0.000 0.863 141 T HN 0.056 nan 8.240 nan 0.000 0.436 142 V N 1.431 121.383 119.914 0.064 0.000 2.270 142 V HA -0.130 3.990 4.120 -0.000 0.000 0.245 142 V C 2.439 178.521 176.094 -0.019 0.000 1.043 142 V CA 1.492 63.793 62.300 0.002 0.000 1.014 142 V CB -0.698 31.091 31.823 -0.056 0.000 0.645 142 V HN 0.459 nan 8.190 nan 0.000 0.447 143 I N 0.688 121.253 120.570 -0.008 0.000 2.127 143 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 143 I C 2.738 178.970 176.117 0.192 0.000 1.075 143 I CA 1.777 63.097 61.300 0.033 0.000 1.334 143 I CB -0.722 37.438 38.000 0.266 0.000 1.040 143 I HN 0.307 nan 8.210 nan 0.000 0.405 144 A N 0.379 123.370 122.820 0.285 0.000 1.908 144 A HA -0.321 3.999 4.320 -0.000 0.000 0.218 144 A C 1.979 179.664 177.584 0.170 0.000 1.181 144 A CA 2.442 54.629 52.037 0.251 0.000 0.627 144 A CB -0.782 18.490 19.000 0.453 0.000 0.818 144 A HN 0.510 nan 8.150 nan 0.000 0.445 145 D N -0.378 120.100 120.400 0.130 0.000 2.097 145 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 145 D C 1.741 178.077 176.300 0.060 0.000 0.989 145 D CA 1.338 55.376 54.000 0.063 0.000 0.827 145 D CB -0.127 40.705 40.800 0.053 0.000 0.966 145 D HN 0.252 nan 8.370 nan 0.000 0.456 146 I N 0.641 121.267 120.570 0.093 0.000 2.179 146 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 146 I C 2.604 178.800 176.117 0.131 0.000 1.088 146 I CA 0.672 62.046 61.300 0.124 0.000 1.357 146 I CB -1.360 36.768 38.000 0.213 0.000 1.051 146 I HN 0.278 nan 8.210 nan 0.000 0.409 147 C N 0.271 119.681 119.300 0.183 0.000 2.413 147 C HA -0.166 4.294 4.460 -0.000 0.000 0.277 147 C C 3.041 178.106 174.990 0.126 0.000 1.265 147 C CA 0.861 59.996 59.018 0.194 0.000 1.752 147 C CB -1.094 26.828 27.740 0.304 0.000 1.998 147 C HN 0.466 nan 8.230 nan 0.000 0.489 148 R N 0.793 121.314 120.500 0.035 0.000 2.061 148 R HA -0.110 4.230 4.340 -0.000 0.000 0.230 148 R C 2.444 178.696 176.300 -0.081 0.000 1.140 148 R CA 1.496 57.493 56.100 -0.171 0.000 0.940 148 R CB -0.259 29.760 30.300 -0.467 0.000 0.839 148 R HN 0.474 nan 8.270 nan 0.000 0.429 149 R N -0.037 120.446 120.500 -0.028 0.000 2.096 149 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 149 R C 2.399 178.723 176.300 0.039 0.000 1.127 149 R CA 1.904 58.025 56.100 0.035 0.000 0.968 149 R CB -0.357 30.000 30.300 0.095 0.000 0.861 149 R HN 0.321 nan 8.270 nan 0.000 0.440 150 M N 0.099 119.719 119.600 0.032 0.000 2.086 150 M HA -0.097 4.383 4.480 -0.000 0.000 0.261 150 M C 2.179 178.431 176.300 -0.079 0.000 1.067 150 M CA 2.155 57.451 55.300 -0.006 0.000 1.116 150 M CB -0.364 32.220 32.600 -0.027 0.000 1.348 150 M HN 0.294 nan 8.290 nan 0.000 0.407 151 G N 0.748 109.525 108.800 -0.038 0.000 2.442 151 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.219 151 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.219 151 G C 1.353 176.251 174.900 -0.004 0.000 1.141 151 G CA 0.949 46.031 45.100 -0.030 0.000 0.763 151 G HN 0.422 nan 8.290 nan 0.000 0.554 152 I N 1.826 122.415 120.570 0.032 0.000 2.127 152 I HA -0.127 4.043 4.170 -0.000 0.000 0.241 152 I C 3.078 179.097 176.117 -0.163 0.000 1.075 152 I CA 1.587 62.925 61.300 0.063 0.000 1.334 152 I CB -1.589 36.398 38.000 -0.021 0.000 1.040 152 I HN 0.242 nan 8.210 nan 0.000 0.405 153 G N 0.356 108.826 108.800 -0.550 0.000 2.440 153 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 153 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 153 G C 1.781 176.560 174.900 -0.203 0.000 1.154 153 G CA 0.658 45.094 45.100 -1.107 0.000 0.767 153 G HN 0.268 nan 8.290 nan 0.000 0.552 154 M N 0.757 120.305 119.600 -0.086 0.000 2.117 154 M HA -0.020 4.460 4.480 -0.000 0.000 0.262 154 M C 3.075 179.435 176.300 0.099 0.000 1.065 154 M CA 1.438 56.803 55.300 0.109 0.000 1.114 154 M CB -0.268 32.339 32.600 0.012 0.000 1.361 154 M HN 0.316 nan 8.290 nan 0.000 0.408 155 A N 0.004 122.791 122.820 -0.053 0.000 1.908 155 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 155 A C 1.964 179.529 177.584 -0.033 0.000 1.181 155 A CA 2.041 54.005 52.037 -0.121 0.000 0.627 155 A CB -0.880 17.886 19.000 -0.390 0.000 0.818 155 A HN 0.584 nan 8.150 nan 0.000 0.445 156 E N -1.193 119.000 120.200 -0.012 0.000 2.097 156 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 156 E C 0.981 177.486 176.600 -0.159 0.000 1.000 156 E CA 1.554 57.904 56.400 -0.084 0.000 0.804 156 E CB -0.193 29.438 29.700 -0.115 0.000 0.740 156 E HN 0.656 nan 8.360 nan 0.000 0.454 157 F N -0.188 119.800 119.950 0.063 0.000 2.693 157 F HA 0.105 4.632 4.527 -0.000 0.000 0.303 157 F C 1.425 177.222 175.800 -0.005 0.000 1.097 157 F CA -0.320 57.709 58.000 0.049 0.000 1.330 157 F CB 0.258 39.348 39.000 0.150 0.000 1.067 157 F HN 0.098 nan 8.300 nan 0.000 0.565 158 L N 1.015 122.315 121.223 0.128 0.000 2.261 158 L HA -0.192 4.148 4.340 -0.000 0.000 0.216 158 L C 1.741 178.627 176.870 0.027 0.000 1.114 158 L CA 1.960 56.850 54.840 0.083 0.000 0.777 158 L CB -0.543 41.531 42.059 0.025 0.000 0.910 158 L HN 0.248 nan 8.230 nan 0.000 0.440 159 D N -2.848 117.488 120.400 -0.107 0.000 2.457 159 D HA 0.019 4.659 4.640 -0.000 0.000 0.254 159 D C 0.896 176.821 176.300 -0.624 0.000 1.097 159 D CA -0.122 53.731 54.000 -0.244 0.000 0.870 159 D CB -0.101 40.621 40.800 -0.130 0.000 1.253 159 D HN 0.152 nan 8.370 nan 0.000 0.500 160 K N 0.377 120.511 120.400 -0.442 0.000 2.205 160 K HA 0.231 4.551 4.320 -0.000 0.000 0.279 160 K C -0.696 175.703 176.600 -0.335 0.000 1.027 160 K CA -0.394 55.664 56.287 -0.381 0.000 0.932 160 K CB 0.526 32.860 32.500 -0.276 0.000 1.032 160 K HN 0.031 nan 8.250 nan 0.000 0.466 161 H N 2.486 121.601 119.070 0.076 0.000 2.502 161 H HA 0.209 4.765 4.556 -0.000 0.000 0.268 161 H C -1.057 174.336 175.328 0.108 0.000 1.177 161 H CA -0.792 55.276 56.048 0.034 0.000 0.961 161 H CB 0.480 30.202 29.762 -0.066 0.000 1.737 161 H HN 0.290 nan 8.280 nan 0.000 0.569 162 V N 1.342 121.458 119.914 0.338 0.000 3.677 162 V HA -0.293 3.827 4.120 -0.000 0.000 0.479 162 V C 1.314 177.532 176.094 0.207 0.000 0.682 162 V CA 1.153 63.653 62.300 0.333 0.000 1.977 162 V CB -1.600 30.405 31.823 0.303 0.000 2.402 162 V HN 0.906 nan 8.190 nan 0.000 0.501 163 T N 0.682 115.330 114.554 0.156 0.000 3.252 163 T HA 0.253 4.603 4.350 -0.000 0.000 0.233 163 T C 0.994 175.690 174.700 -0.006 0.000 0.975 163 T CA 0.714 62.832 62.100 0.031 0.000 1.318 163 T CB 0.230 69.103 68.868 0.009 0.000 1.014 163 T HN 1.700 nan 8.240 nan 0.000 0.418 164 S N 1.062 116.793 115.700 0.050 0.000 2.669 164 S HA 0.339 4.809 4.470 -0.000 0.000 0.270 164 S C 0.927 175.598 174.600 0.118 0.000 1.225 164 S CA -0.746 57.481 58.200 0.044 0.000 0.991 164 S CB 1.250 64.480 63.200 0.050 0.000 0.987 164 S HN 0.465 nan 8.310 nan 0.000 0.552 165 E N 0.152 120.417 120.200 0.109 0.000 2.072 165 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 165 E C 2.094 178.852 176.600 0.263 0.000 0.985 165 E CA 1.053 57.580 56.400 0.210 0.000 0.801 165 E CB -0.196 29.593 29.700 0.148 0.000 0.750 165 E HN 0.803 nan 8.360 nan 0.000 0.452 166 Q N 0.928 120.831 119.800 0.170 0.000 2.124 166 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 166 Q C 1.933 178.059 176.000 0.210 0.000 0.977 166 Q CA 1.465 57.359 55.803 0.151 0.000 0.850 166 Q CB 0.079 28.875 28.738 0.097 0.000 0.901 166 Q HN 0.054 nan 8.270 nan 0.000 0.429 167 E N -0.534 119.819 120.200 0.255 0.000 2.204 167 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 167 E C 1.217 178.098 176.600 0.469 0.000 0.989 167 E CA 1.081 57.700 56.400 0.366 0.000 0.824 167 E CB -0.342 29.565 29.700 0.345 0.000 0.756 167 E HN 0.508 nan 8.360 nan 0.000 0.477 168 W N 1.286 122.702 121.300 0.194 0.000 2.418 168 W HA -0.063 4.597 4.660 -0.000 0.000 0.292 168 W C 1.197 177.802 176.519 0.144 0.000 1.213 168 W CA 1.510 58.967 57.345 0.185 0.000 1.283 168 W CB -0.479 29.075 29.460 0.156 0.000 1.119 168 W HN 0.089 nan 8.180 nan 0.000 0.542 169 D N -0.041 120.490 120.400 0.218 0.000 2.117 169 D HA -0.191 4.449 4.640 -0.000 0.000 0.198 169 D C 1.904 178.206 176.300 0.002 0.000 0.982 169 D CA 1.769 55.784 54.000 0.025 0.000 0.828 169 D CB -0.444 40.393 40.800 0.062 0.000 0.967 169 D HN 0.002 nan 8.370 nan 0.000 0.464 170 K N -0.117 120.340 120.400 0.094 0.000 2.020 170 K HA -0.226 4.094 4.320 -0.000 0.000 0.212 170 K C 2.165 178.766 176.600 0.001 0.000 1.050 170 K CA 1.184 57.511 56.287 0.067 0.000 0.929 170 K CB -0.777 31.925 32.500 0.337 0.000 0.714 170 K HN 0.147 nan 8.250 nan 0.000 0.443 171 Y N 0.609 120.832 120.300 -0.129 0.000 2.070 171 Y HA -0.290 4.260 4.550 -0.000 0.000 0.280 171 Y C 2.214 178.001 175.900 -0.188 0.000 1.148 171 Y CA 1.852 59.683 58.100 -0.448 0.000 1.125 171 Y CB -0.844 37.175 38.460 -0.736 0.000 0.975 171 Y HN 0.224 nan 8.280 nan 0.000 0.492 172 C N -0.073 119.032 119.300 -0.323 0.000 2.403 172 C HA -0.213 4.247 4.460 -0.000 0.000 0.282 172 C C 2.609 177.390 174.990 -0.349 0.000 1.297 172 C CA 1.667 60.431 59.018 -0.423 0.000 1.785 172 C CB -1.930 25.554 27.740 -0.427 0.000 1.963 172 C HN 0.783 nan 8.230 nan 0.000 0.507 173 H N -0.802 118.052 119.070 -0.360 0.000 2.357 173 H HA -0.122 4.434 4.556 -0.000 0.000 0.301 173 H C 1.940 177.101 175.328 -0.279 0.000 1.082 173 H CA 1.886 57.736 56.048 -0.330 0.000 1.342 173 H CB -0.318 29.218 29.762 -0.377 0.000 1.389 173 H HN 0.490 nan 8.280 nan 0.000 0.511 174 Y N -0.261 119.892 120.300 -0.245 0.000 2.133 174 Y HA -0.138 4.412 4.550 -0.000 0.000 0.287 174 Y C 2.814 178.498 175.900 -0.361 0.000 1.134 174 Y CA 1.466 59.404 58.100 -0.269 0.000 1.133 174 Y CB -0.707 37.687 38.460 -0.111 0.000 0.987 174 Y HN 0.112 nan 8.280 nan 0.000 0.502 175 V N -1.325 118.391 119.914 -0.330 0.000 2.719 175 V HA -0.076 4.044 4.120 -0.000 0.000 0.252 175 V C 1.855 177.743 176.094 -0.344 0.000 1.065 175 V CA 1.598 63.669 62.300 -0.382 0.000 1.086 175 V CB -0.757 30.723 31.823 -0.572 0.000 0.700 175 V HN 0.434 nan 8.190 nan 0.000 0.467 176 A N -0.606 122.003 122.820 -0.351 0.000 1.878 176 A HA 0.406 4.726 4.320 -0.000 0.000 0.201 176 A C 2.126 179.545 177.584 -0.274 0.000 1.684 176 A CA 0.831 52.683 52.037 -0.307 0.000 1.113 176 A CB -0.668 18.139 19.000 -0.321 0.000 1.131 176 A HN 0.368 nan 8.150 nan 0.000 0.472 177 G N 0.584 109.203 108.800 -0.301 0.000 2.440 177 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 177 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 177 G C 1.461 176.206 174.900 -0.258 0.000 1.154 177 G CA 1.284 46.233 45.100 -0.252 0.000 0.767 177 G HN 0.371 nan 8.290 nan 0.000 0.552 178 L N 0.240 121.240 121.223 -0.372 0.000 2.201 178 L HA -0.061 4.279 4.340 -0.000 0.000 0.212 178 L C 2.921 179.762 176.870 -0.047 0.000 1.105 178 L CA 0.176 54.877 54.840 -0.231 0.000 0.775 178 L CB -0.189 41.736 42.059 -0.223 0.000 0.913 178 L HN 0.112 nan 8.230 nan 0.000 0.440 179 V N -0.197 119.671 119.914 -0.077 0.000 2.358 179 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 179 V C 2.597 178.727 176.094 0.059 0.000 1.047 179 V CA 1.933 64.237 62.300 0.007 0.000 1.035 179 V CB -1.116 30.607 31.823 -0.165 0.000 0.658 179 V HN 0.549 nan 8.190 nan 0.000 0.452 180 G N 0.254 109.024 108.800 -0.050 0.000 2.422 180 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 180 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 180 G C 1.481 176.381 174.900 0.001 0.000 1.146 180 G CA 0.837 45.899 45.100 -0.063 0.000 0.769 180 G HN 0.364 nan 8.290 nan 0.000 0.547 181 I N 1.855 122.431 120.570 0.010 0.000 2.142 181 I HA -0.093 4.077 4.170 -0.000 0.000 0.240 181 I C 3.060 179.193 176.117 0.027 0.000 1.078 181 I CA 1.453 62.778 61.300 0.040 0.000 1.343 181 I CB -1.633 36.386 38.000 0.032 0.000 1.046 181 I HN 0.225 nan 8.210 nan 0.000 0.405 182 G N 1.262 110.091 108.800 0.047 0.000 2.459 182 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 182 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 182 G C 1.864 176.678 174.900 -0.143 0.000 1.183 182 G CA 0.600 45.677 45.100 -0.038 0.000 0.776 182 G HN 0.299 nan 8.290 nan 0.000 0.552 183 L N 0.656 121.863 121.223 -0.028 0.000 1.990 183 L HA -0.177 4.163 4.340 -0.000 0.000 0.213 183 L C 3.270 179.655 176.870 -0.808 0.000 1.072 183 L CA 1.590 56.213 54.840 -0.362 0.000 0.755 183 L CB -0.583 41.388 42.059 -0.148 0.000 0.889 183 L HN 0.206 nan 8.230 nan 0.000 0.432 184 S N -0.503 115.014 115.700 -0.305 0.000 2.365 184 S HA -0.218 4.251 4.470 -0.000 0.000 0.225 184 S C 1.987 176.591 174.600 0.007 0.000 1.039 184 S CA 1.407 59.609 58.200 0.004 0.000 1.033 184 S CB -0.323 63.022 63.200 0.242 0.000 0.887 184 S HN 0.367 nan 8.310 nan 0.000 0.447 185 R N 0.639 121.125 120.500 -0.024 0.000 2.096 185 R HA 0.011 4.351 4.340 -0.000 0.000 0.235 185 R C 2.271 178.593 176.300 0.037 0.000 1.127 185 R CA 1.014 57.125 56.100 0.019 0.000 0.968 185 R CB -0.587 29.714 30.300 0.001 0.000 0.861 185 R HN 0.387 nan 8.270 nan 0.000 0.440 186 L N -0.259 120.924 121.223 -0.066 0.000 2.093 186 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 186 L C 2.195 179.188 176.870 0.206 0.000 1.085 186 L CA 1.016 55.873 54.840 0.029 0.000 0.755 186 L CB -0.433 41.526 42.059 -0.167 0.000 0.904 186 L HN 0.055 nan 8.230 nan 0.000 0.435 187 F N 0.227 120.275 119.950 0.163 0.000 2.102 187 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 187 F C 2.804 178.709 175.800 0.175 0.000 1.105 187 F CA 1.111 59.221 58.000 0.183 0.000 1.239 187 F CB -1.275 37.839 39.000 0.190 0.000 0.991 187 F HN -0.017 nan 8.300 nan 0.000 0.474 188 S N -0.135 115.758 115.700 0.323 0.000 2.406 188 S HA -0.023 4.447 4.470 -0.000 0.000 0.228 188 S C 2.342 177.037 174.600 0.159 0.000 1.020 188 S CA 0.765 59.086 58.200 0.201 0.000 0.965 188 S CB -0.548 62.738 63.200 0.143 0.000 0.798 188 S HN 0.325 nan 8.310 nan 0.000 0.488 189 A N 1.972 124.904 122.820 0.187 0.000 1.902 189 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 189 A C 2.303 179.990 177.584 0.172 0.000 1.181 189 A CA 1.907 54.032 52.037 0.148 0.000 0.623 189 A CB -0.878 18.226 19.000 0.175 0.000 0.818 189 A HN 0.611 nan 8.150 nan 0.000 0.443 190 S N -1.554 114.339 115.700 0.322 0.000 2.481 190 S HA -0.002 4.468 4.470 -0.000 0.000 0.231 190 S C 0.688 175.256 174.600 -0.053 0.000 0.996 190 S CA 1.203 59.558 58.200 0.258 0.000 0.942 190 S CB -0.209 63.249 63.200 0.431 0.000 0.768 190 S HN 0.594 nan 8.310 nan 0.000 0.520 191 E N -1.390 118.812 120.200 0.004 0.000 3.927 191 E HA -0.184 4.166 4.350 -0.000 0.000 0.330 191 E C 0.134 176.668 176.600 -0.110 0.000 0.751 191 E CA 0.929 57.282 56.400 -0.079 0.000 1.254 191 E CB -2.261 27.348 29.700 -0.152 0.000 1.643 191 E HN 0.631 nan 8.360 nan 0.000 0.430 192 F N 0.670 120.666 119.950 0.078 0.000 2.456 192 F HA 0.089 4.616 4.527 -0.000 0.000 0.298 192 F C 1.352 177.166 175.800 0.024 0.000 1.104 192 F CA 0.802 58.825 58.000 0.038 0.000 1.435 192 F CB 0.415 39.426 39.000 0.019 0.000 1.078 192 F HN -0.095 nan 8.300 nan 0.000 0.546 193 E N -0.430 119.897 120.200 0.213 0.000 2.359 193 E HA 0.207 4.556 4.350 -0.000 0.000 0.266 193 E C -1.159 175.506 176.600 0.109 0.000 0.920 193 E CA -0.742 55.742 56.400 0.139 0.000 0.788 193 E CB 1.386 31.181 29.700 0.158 0.000 1.279 193 E HN -0.080 nan 8.360 nan 0.000 0.438 194 D N 0.845 121.288 120.400 0.072 0.000 2.362 194 D HA 0.107 4.747 4.640 -0.000 0.000 0.242 194 D C -1.516 174.822 176.300 0.064 0.000 1.132 194 D CA -1.266 52.765 54.000 0.053 0.000 0.907 194 D CB 0.853 41.672 40.800 0.031 0.000 1.195 194 D HN 0.015 nan 8.370 nan 0.000 0.429 195 P HA -0.131 nan 4.420 nan 0.000 0.218 195 P C 1.425 178.757 177.300 0.053 0.000 1.146 195 P CA 0.638 63.770 63.100 0.053 0.000 0.813 195 P CB 0.197 31.919 31.700 0.036 0.000 0.778 196 L N -0.767 120.481 121.223 0.041 0.000 2.079 196 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 196 L C 1.970 178.864 176.870 0.041 0.000 1.081 196 L CA 1.530 56.391 54.840 0.035 0.000 0.752 196 L CB -0.550 41.520 42.059 0.019 0.000 0.896 196 L HN -0.125 nan 8.230 nan 0.000 0.433 197 V N 0.038 119.976 119.914 0.040 0.000 2.255 197 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 197 V C 2.618 178.790 176.094 0.130 0.000 1.051 197 V CA 2.062 64.389 62.300 0.045 0.000 1.018 197 V CB -1.444 30.428 31.823 0.082 0.000 0.641 197 V HN 0.651 nan 8.190 nan 0.000 0.445 198 G N -0.910 107.967 108.800 0.128 0.000 2.421 198 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 198 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 198 G C 1.454 176.411 174.900 0.094 0.000 1.143 198 G CA 0.720 45.890 45.100 0.117 0.000 0.784 198 G HN 0.581 nan 8.290 nan 0.000 0.541 199 E N 0.190 120.437 120.200 0.078 0.000 2.047 199 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 199 E C 0.597 177.241 176.600 0.073 0.000 0.987 199 E CA 0.641 57.080 56.400 0.065 0.000 0.799 199 E CB 0.023 29.753 29.700 0.050 0.000 0.752 199 E HN 0.192 nan 8.360 nan 0.000 0.449 200 D N 0.809 121.259 120.400 0.084 0.000 2.455 200 D HA -0.029 4.611 4.640 -0.000 0.000 0.234 200 D C 0.750 177.124 176.300 0.123 0.000 1.224 200 D CA 0.177 54.233 54.000 0.094 0.000 0.999 200 D CB 0.511 41.367 40.800 0.094 0.000 1.072 200 D HN 0.103 nan 8.370 nan 0.000 0.514 201 T N 0.439 115.054 114.554 0.100 0.000 2.904 201 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 201 T C 1.626 176.386 174.700 0.100 0.000 1.059 201 T CA 0.837 62.999 62.100 0.104 0.000 1.137 201 T CB 0.037 68.959 68.868 0.090 0.000 0.879 201 T HN 0.273 nan 8.240 nan 0.000 0.467 202 E N 1.443 121.695 120.200 0.086 0.000 2.038 202 E HA -0.147 4.202 4.350 -0.000 0.000 0.195 202 E C 2.453 179.107 176.600 0.090 0.000 1.000 202 E CA 1.201 57.646 56.400 0.075 0.000 0.803 202 E CB -0.248 29.491 29.700 0.065 0.000 0.750 202 E HN 0.243 nan 8.360 nan 0.000 0.448 203 R N 0.061 120.639 120.500 0.130 0.000 2.083 203 R HA 0.004 4.344 4.340 -0.000 0.000 0.237 203 R C 2.191 178.589 176.300 0.165 0.000 1.137 203 R CA 1.663 57.874 56.100 0.184 0.000 0.951 203 R CB -1.081 29.379 30.300 0.266 0.000 0.851 203 R HN 0.318 nan 8.270 nan 0.000 0.434 204 A N 0.088 123.024 122.820 0.193 0.000 1.930 204 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 204 A C 1.989 179.533 177.584 -0.066 0.000 1.175 204 A CA 1.819 53.882 52.037 0.043 0.000 0.627 204 A CB -0.694 18.407 19.000 0.169 0.000 0.815 204 A HN 0.460 nan 8.150 nan 0.000 0.443 205 N N 0.074 118.773 118.700 -0.003 0.000 2.142 205 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 205 N C 1.775 177.220 175.510 -0.108 0.000 1.023 205 N CA 1.865 54.900 53.050 -0.026 0.000 0.852 205 N CB -0.232 38.298 38.487 0.071 0.000 0.998 205 N HN 0.309 nan 8.380 nan 0.000 0.424 206 S N 0.081 115.734 115.700 -0.079 0.000 2.382 206 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 206 S C 1.890 176.389 174.600 -0.167 0.000 1.027 206 S CA 0.981 59.107 58.200 -0.123 0.000 0.991 206 S CB -0.232 62.992 63.200 0.039 0.000 0.823 206 S HN 0.370 nan 8.310 nan 0.000 0.469 207 M N 0.954 120.446 119.600 -0.180 0.000 2.108 207 M HA -0.089 4.391 4.480 -0.000 0.000 0.261 207 M C 2.435 178.620 176.300 -0.193 0.000 1.066 207 M CA 1.649 56.817 55.300 -0.221 0.000 1.107 207 M CB -1.778 30.551 32.600 -0.452 0.000 1.356 207 M HN 0.473 nan 8.290 nan 0.000 0.406 208 G N -0.058 108.607 108.800 -0.225 0.000 2.394 208 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.215 208 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.215 208 G C 1.635 176.362 174.900 -0.288 0.000 1.165 208 G CA 0.083 45.037 45.100 -0.242 0.000 0.784 208 G HN 0.318 nan 8.290 nan 0.000 0.535 209 L N -0.535 120.478 121.223 -0.351 0.000 2.083 209 L HA -0.029 4.311 4.340 -0.000 0.000 0.209 209 L C 2.582 179.193 176.870 -0.432 0.000 1.083 209 L CA 1.085 55.621 54.840 -0.507 0.000 0.752 209 L CB -0.624 40.944 42.059 -0.819 0.000 0.899 209 L HN 0.204 nan 8.230 nan 0.000 0.433 210 F N 1.129 120.816 119.950 -0.439 0.000 2.075 210 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 210 F C 2.342 178.021 175.800 -0.201 0.000 1.113 210 F CA 1.457 59.327 58.000 -0.216 0.000 1.218 210 F CB -0.393 38.538 39.000 -0.116 0.000 0.984 210 F HN -0.126 nan 8.300 nan 0.000 0.472 211 L N -0.379 120.664 121.223 -0.301 0.000 2.046 211 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 211 L C 2.506 179.163 176.870 -0.355 0.000 1.077 211 L CA 1.609 56.227 54.840 -0.369 0.000 0.747 211 L CB -0.899 40.992 42.059 -0.280 0.000 0.896 211 L HN 0.193 nan 8.230 nan 0.000 0.432 212 Q N 0.727 120.328 119.800 -0.332 0.000 2.050 212 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 212 Q C 2.139 177.973 176.000 -0.278 0.000 0.980 212 Q CA 1.750 57.368 55.803 -0.309 0.000 0.840 212 Q CB -0.032 28.500 28.738 -0.345 0.000 0.898 212 Q HN 0.293 nan 8.270 nan 0.000 0.424 213 K N -0.627 119.551 120.400 -0.369 0.000 2.057 213 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 213 K C 2.206 178.727 176.600 -0.132 0.000 1.049 213 K CA 1.725 57.810 56.287 -0.337 0.000 0.931 213 K CB -0.452 31.727 32.500 -0.536 0.000 0.714 213 K HN 0.514 nan 8.250 nan 0.000 0.440 214 T N -0.012 114.376 114.554 -0.278 0.000 2.821 214 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 214 T C 1.752 176.386 174.700 -0.111 0.000 1.046 214 T CA 1.191 63.152 62.100 -0.231 0.000 1.139 214 T CB -0.174 68.433 68.868 -0.435 0.000 0.871 214 T HN 0.059 nan 8.240 nan 0.000 0.454 215 N N 1.364 119.982 118.700 -0.137 0.000 2.084 215 N HA 0.042 4.781 4.740 -0.000 0.000 0.190 215 N C 2.006 177.538 175.510 0.037 0.000 1.030 215 N CA 1.518 54.519 53.050 -0.082 0.000 0.849 215 N CB -0.366 38.037 38.487 -0.139 0.000 1.012 215 N HN 0.481 nan 8.380 nan 0.000 0.423 216 I N 0.979 121.614 120.570 0.108 0.000 2.286 216 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 216 I C 2.034 178.505 176.117 0.590 0.000 1.115 216 I CA 0.832 62.336 61.300 0.339 0.000 1.392 216 I CB -0.126 38.176 38.000 0.503 0.000 1.065 216 I HN 0.067 nan 8.210 nan 0.000 0.418 217 I N 0.151 120.983 120.570 0.436 0.000 2.193 217 I HA -0.255 3.914 4.170 -0.000 0.000 0.240 217 I C 2.804 179.147 176.117 0.376 0.000 1.084 217 I CA 1.062 62.644 61.300 0.470 0.000 1.365 217 I CB -0.436 37.663 38.000 0.164 0.000 1.064 217 I HN 0.182 nan 8.210 nan 0.000 0.410 218 R N 1.041 121.639 120.500 0.164 0.000 2.115 218 R HA -0.163 4.177 4.340 -0.000 0.000 0.230 218 R C 0.522 176.857 176.300 0.059 0.000 1.111 218 R CA 1.543 57.681 56.100 0.064 0.000 0.976 218 R CB -0.263 30.035 30.300 -0.004 0.000 0.870 218 R HN 0.317 nan 8.270 nan 0.000 0.445 219 D N 0.310 120.766 120.400 0.092 0.000 2.434 219 D HA -0.056 4.584 4.640 -0.000 0.000 0.232 219 D C 0.904 177.210 176.300 0.009 0.000 1.166 219 D CA -0.085 53.935 54.000 0.033 0.000 0.830 219 D CB -0.217 40.591 40.800 0.013 0.000 0.960 219 D HN 0.261 nan 8.370 nan 0.000 0.497 220 Y N 1.427 121.683 120.300 -0.074 0.000 2.030 220 Y HA -0.291 4.259 4.550 -0.000 0.000 0.274 220 Y C 1.954 177.716 175.900 -0.232 0.000 1.153 220 Y CA 1.483 59.409 58.100 -0.290 0.000 1.115 220 Y CB -0.425 37.679 38.460 -0.592 0.000 0.969 220 Y HN 0.027 nan 8.280 nan 0.000 0.488 221 L N 1.036 121.947 121.223 -0.520 0.000 2.079 221 L HA -0.190 4.149 4.340 -0.000 0.000 0.210 221 L C 2.507 179.163 176.870 -0.357 0.000 1.081 221 L CA 2.374 56.917 54.840 -0.494 0.000 0.752 221 L CB -1.005 40.961 42.059 -0.154 0.000 0.896 221 L HN 0.535 nan 8.230 nan 0.000 0.433 222 E N -0.832 119.231 120.200 -0.227 0.000 2.031 222 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 222 E C 1.691 178.195 176.600 -0.159 0.000 0.994 222 E CA 1.664 57.974 56.400 -0.150 0.000 0.800 222 E CB -0.027 29.619 29.700 -0.090 0.000 0.752 222 E HN 0.507 nan 8.360 nan 0.000 0.447 223 D N -0.009 120.293 120.400 -0.164 0.000 2.117 223 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 223 D C 1.981 178.154 176.300 -0.211 0.000 0.987 223 D CA 0.905 54.845 54.000 -0.100 0.000 0.829 223 D CB -0.381 40.442 40.800 0.039 0.000 0.961 223 D HN 0.108 nan 8.370 nan 0.000 0.460 224 Q N 0.806 120.364 119.800 -0.403 0.000 2.045 224 Q HA -0.167 4.173 4.340 -0.000 0.000 0.206 224 Q C 2.072 177.910 176.000 -0.271 0.000 0.991 224 Q CA 1.642 57.190 55.803 -0.426 0.000 0.851 224 Q CB -0.316 28.015 28.738 -0.679 0.000 0.911 224 Q HN 0.385 nan 8.270 nan 0.000 0.418 225 Q N -1.617 118.039 119.800 -0.240 0.000 2.234 225 Q HA -0.072 4.268 4.340 -0.000 0.000 0.206 225 Q C 1.391 177.319 176.000 -0.121 0.000 0.980 225 Q CA 1.136 56.844 55.803 -0.158 0.000 0.869 225 Q CB -0.191 28.467 28.738 -0.134 0.000 0.912 225 Q HN 0.468 nan 8.270 nan 0.000 0.436 226 G N -0.619 108.111 108.800 -0.117 0.000 3.314 226 G HA2 0.296 4.256 3.960 -0.000 0.000 0.238 226 G HA3 0.296 4.256 3.960 -0.000 0.000 0.238 226 G C 0.694 175.542 174.900 -0.085 0.000 1.184 226 G CA 0.095 45.148 45.100 -0.079 0.000 0.806 226 G HN 0.405 nan 8.290 nan 0.000 0.536 227 G N -0.009 108.717 108.800 -0.124 0.000 2.221 227 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.265 227 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.265 227 G C 0.286 175.074 174.900 -0.187 0.000 1.041 227 G CA 0.128 45.141 45.100 -0.145 0.000 0.807 227 G HN 0.654 nan 8.290 nan 0.000 0.502 228 R N -0.458 119.924 120.500 -0.195 0.000 2.750 228 R HA 0.620 4.960 4.340 -0.000 0.000 0.281 228 R C -0.706 175.375 176.300 -0.365 0.000 0.972 228 R CA -0.757 55.177 56.100 -0.275 0.000 0.912 228 R CB 1.733 32.036 30.300 0.005 0.000 1.187 228 R HN 0.359 nan 8.270 nan 0.000 0.464 229 E N 2.190 122.002 120.200 -0.646 0.000 2.265 229 E HA 0.232 4.582 4.350 -0.000 0.000 0.262 229 E C -0.836 175.421 176.600 -0.572 0.000 0.889 229 E CA -0.182 55.952 56.400 -0.443 0.000 0.789 229 E CB 1.344 30.841 29.700 -0.338 0.000 1.221 229 E HN 0.471 nan 8.360 nan 0.000 0.414 230 F N -0.090 119.949 119.950 0.148 0.000 2.767 230 F HA 0.247 4.774 4.527 -0.000 0.000 0.323 230 F C 0.218 176.272 175.800 0.424 0.000 1.091 230 F CA -0.537 57.627 58.000 0.272 0.000 1.192 230 F CB 0.603 39.798 39.000 0.325 0.000 1.056 230 F HN 0.416 nan 8.300 nan 0.000 0.571 231 W N 5.164 126.604 121.300 0.234 0.000 2.303 231 W HA 0.259 4.919 4.660 -0.000 0.000 0.318 231 W C -2.060 174.510 176.519 0.086 0.000 1.362 231 W CA -3.024 54.364 57.345 0.072 0.000 1.234 231 W CB -0.508 29.098 29.460 0.244 0.000 1.248 231 W HN -0.190 nan 8.180 nan 0.000 0.546 232 P HA -0.165 nan 4.420 nan 0.000 0.260 232 P C 0.626 177.825 177.300 -0.168 0.000 1.185 232 P CA 0.461 63.462 63.100 -0.164 0.000 0.763 232 P CB 1.021 32.491 31.700 -0.382 0.000 0.776 233 Q N 3.877 123.490 119.800 -0.310 0.000 2.135 233 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 233 Q C 1.799 177.253 176.000 -0.910 0.000 0.981 233 Q CA 1.997 57.132 55.803 -1.112 0.000 0.856 233 Q CB -0.204 28.176 28.738 -0.597 0.000 0.902 233 Q HN 0.630 nan 8.270 nan 0.000 0.425 234 E N -0.614 119.329 120.200 -0.430 0.000 2.160 234 E HA -0.156 4.193 4.350 -0.000 0.000 0.195 234 E C 1.778 178.238 176.600 -0.233 0.000 0.991 234 E CA 1.459 57.691 56.400 -0.280 0.000 0.810 234 E CB 0.192 29.805 29.700 -0.145 0.000 0.742 234 E HN 0.258 nan 8.360 nan 0.000 0.466 235 V N 1.065 120.861 119.914 -0.197 0.000 2.374 235 V HA -0.124 3.996 4.120 -0.000 0.000 0.241 235 V C 2.222 178.442 176.094 0.210 0.000 1.034 235 V CA 1.367 63.665 62.300 -0.004 0.000 1.037 235 V CB -0.983 30.846 31.823 0.010 0.000 0.682 235 V HN 0.587 nan 8.190 nan 0.000 0.463 236 W N 1.524 122.974 121.300 0.251 0.000 2.465 236 W HA -0.116 4.543 4.660 -0.000 0.000 0.268 236 W C 2.138 178.782 176.519 0.209 0.000 1.242 236 W CA 1.166 58.744 57.345 0.389 0.000 1.248 236 W CB -1.195 28.437 29.460 0.288 0.000 1.118 236 W HN 0.449 nan 8.180 nan 0.000 0.587 237 S N 1.409 117.001 115.700 -0.179 0.000 2.474 237 S HA -0.109 4.360 4.470 -0.000 0.000 0.235 237 S C 1.723 176.288 174.600 -0.059 0.000 0.997 237 S CA 0.793 58.884 58.200 -0.182 0.000 0.949 237 S CB -0.632 62.259 63.200 -0.515 0.000 0.766 237 S HN 0.334 nan 8.310 nan 0.000 0.517 238 R N -0.463 119.966 120.500 -0.118 0.000 2.189 238 R HA 0.036 4.376 4.340 -0.000 0.000 0.223 238 R C 1.186 177.223 176.300 -0.439 0.000 1.092 238 R CA 1.472 57.361 56.100 -0.350 0.000 0.989 238 R CB -0.241 29.701 30.300 -0.597 0.000 0.876 238 R HN 0.602 nan 8.270 nan 0.000 0.457 239 Y N -1.202 119.202 120.300 0.173 0.000 2.594 239 Y HA 0.153 4.703 4.550 -0.000 0.000 0.283 239 Y C 0.941 176.938 175.900 0.160 0.000 1.140 239 Y CA -0.414 57.808 58.100 0.204 0.000 1.261 239 Y CB 0.379 39.065 38.460 0.377 0.000 1.358 239 Y HN -0.206 nan 8.280 nan 0.000 0.513 240 V N -2.339 117.762 119.914 0.312 0.000 3.141 240 V HA 0.450 4.570 4.120 -0.000 0.000 0.312 240 V C 0.323 176.534 176.094 0.195 0.000 1.157 240 V CA -1.383 60.996 62.300 0.132 0.000 1.041 240 V CB 2.296 34.048 31.823 -0.119 0.000 1.071 240 V HN 0.061 nan 8.190 nan 0.000 0.441 241 K N 0.791 121.251 120.400 0.099 0.000 2.155 241 K HA 0.098 4.418 4.320 -0.000 0.000 0.203 241 K C 0.440 177.162 176.600 0.204 0.000 1.052 241 K CA 1.401 57.771 56.287 0.138 0.000 0.948 241 K CB -0.019 32.511 32.500 0.050 0.000 0.728 241 K HN 0.795 nan 8.250 nan 0.000 0.448 242 K N -0.119 120.229 120.400 -0.087 0.000 2.542 242 K HA 0.142 4.462 4.320 -0.000 0.000 0.259 242 K C 0.278 176.291 176.600 -0.979 0.000 0.932 242 K CA -0.524 55.484 56.287 -0.465 0.000 0.820 242 K CB 1.364 33.723 32.500 -0.234 0.000 1.345 242 K HN -0.147 nan 8.250 nan 0.000 0.432 243 L N 1.956 122.167 121.223 -1.687 0.000 2.030 243 L HA -0.268 4.072 4.340 -0.000 0.000 0.222 243 L C 2.083 178.534 176.870 -0.698 0.000 1.082 243 L CA 2.675 56.657 54.840 -1.429 0.000 0.785 243 L CB -0.598 40.787 42.059 -1.124 0.000 0.895 243 L HN 1.130 nan 8.230 nan 0.000 0.439 244 G N -1.198 107.338 108.800 -0.441 0.000 2.501 244 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.220 244 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.220 244 G C 1.001 175.819 174.900 -0.136 0.000 1.114 244 G CA 0.855 45.833 45.100 -0.204 0.000 0.757 244 G HN 0.433 nan 8.290 nan 0.000 0.559 245 D N 0.342 120.584 120.400 -0.265 0.000 2.218 245 D HA -0.076 4.564 4.640 -0.000 0.000 0.204 245 D C 1.882 178.155 176.300 -0.045 0.000 0.976 245 D CA 0.364 54.263 54.000 -0.168 0.000 0.853 245 D CB -0.256 40.417 40.800 -0.211 0.000 0.939 245 D HN 0.291 nan 8.370 nan 0.000 0.481 246 F N 1.303 121.157 119.950 -0.160 0.000 2.269 246 F HA -0.010 4.516 4.527 -0.000 0.000 0.301 246 F C 2.408 178.156 175.800 -0.087 0.000 1.082 246 F CA 0.071 57.891 58.000 -0.299 0.000 1.360 246 F CB -0.982 37.639 39.000 -0.632 0.000 1.041 246 F HN -0.072 nan 8.300 nan 0.000 0.512 247 A N -0.414 122.590 122.820 0.308 0.000 2.168 247 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 247 A C 1.185 178.836 177.584 0.112 0.000 1.152 247 A CA 0.291 52.483 52.037 0.259 0.000 0.716 247 A CB -0.624 18.465 19.000 0.148 0.000 0.794 247 A HN 0.164 nan 8.150 nan 0.000 0.465 248 K N 0.304 120.742 120.400 0.063 0.000 2.297 248 K HA 0.240 4.560 4.320 -0.000 0.000 0.286 248 K C -2.061 174.548 176.600 0.015 0.000 1.053 248 K CA -1.815 54.486 56.287 0.024 0.000 0.940 248 K CB 0.864 33.366 32.500 0.003 0.000 1.019 248 K HN -0.051 nan 8.250 nan 0.000 0.475 249 P HA -0.283 nan 4.420 nan 0.000 0.216 249 P C 0.944 178.239 177.300 -0.010 0.000 1.154 249 P CA 1.352 64.455 63.100 0.006 0.000 0.865 249 P CB 0.182 31.887 31.700 0.008 0.000 0.789 250 E N -1.325 118.870 120.200 -0.007 0.000 2.409 250 E HA -0.127 4.223 4.350 -0.000 0.000 0.198 250 E C 0.569 177.160 176.600 -0.015 0.000 1.024 250 E CA 0.978 57.372 56.400 -0.009 0.000 0.861 250 E CB -0.886 28.811 29.700 -0.004 0.000 0.788 250 E HN 0.288 nan 8.360 nan 0.000 0.521 251 N N 0.690 119.375 118.700 -0.024 0.000 2.214 251 N HA 0.119 4.859 4.740 -0.000 0.000 0.214 251 N C 1.467 176.894 175.510 -0.137 0.000 1.132 251 N CA 0.018 53.050 53.050 -0.031 0.000 0.856 251 N CB 0.153 38.660 38.487 0.033 0.000 1.020 251 N HN 0.237 nan 8.380 nan 0.000 0.509 252 I N -0.425 120.053 120.570 -0.154 0.000 2.163 252 I HA -0.218 3.951 4.170 -0.000 0.000 0.243 252 I C 1.587 177.529 176.117 -0.291 0.000 1.085 252 I CA 1.480 62.626 61.300 -0.256 0.000 1.347 252 I CB -0.515 37.412 38.000 -0.122 0.000 1.044 252 I HN -0.142 nan 8.210 nan 0.000 0.408 253 D N 1.443 121.743 120.400 -0.167 0.000 2.116 253 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 253 D C 2.382 178.562 176.300 -0.200 0.000 0.998 253 D CA 1.624 55.538 54.000 -0.144 0.000 0.836 253 D CB -0.475 40.284 40.800 -0.068 0.000 0.951 253 D HN 0.395 nan 8.370 nan 0.000 0.449 254 L N 0.707 121.832 121.223 -0.163 0.000 2.046 254 L HA -0.160 4.179 4.340 -0.000 0.000 0.208 254 L C 2.611 179.122 176.870 -0.598 0.000 1.077 254 L CA 1.152 55.904 54.840 -0.147 0.000 0.747 254 L CB -0.444 41.685 42.059 0.118 0.000 0.896 254 L HN -0.022 nan 8.230 nan 0.000 0.432 255 A N -0.321 121.997 122.820 -0.836 0.000 1.902 255 A HA -0.151 4.168 4.320 -0.000 0.000 0.217 255 A C 2.316 179.178 177.584 -1.203 0.000 1.181 255 A CA 1.856 52.822 52.037 -1.786 0.000 0.623 255 A CB -0.816 16.820 19.000 -2.274 0.000 0.818 255 A HN 0.206 nan 8.150 nan 0.000 0.443 256 V N -0.019 119.503 119.914 -0.653 0.000 2.515 256 V HA -0.285 3.834 4.120 -0.000 0.000 0.250 256 V C 2.595 178.512 176.094 -0.295 0.000 1.058 256 V CA 2.070 64.221 62.300 -0.249 0.000 1.064 256 V CB -0.894 30.832 31.823 -0.163 0.000 0.675 256 V HN 0.623 nan 8.190 nan 0.000 0.461 257 Q N -1.158 118.409 119.800 -0.389 0.000 2.050 257 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 257 Q C 2.490 178.232 176.000 -0.430 0.000 0.980 257 Q CA 2.052 57.662 55.803 -0.320 0.000 0.840 257 Q CB -0.549 28.061 28.738 -0.213 0.000 0.898 257 Q HN 0.697 nan 8.270 nan 0.000 0.424 258 C N 0.667 119.451 119.300 -0.860 0.000 2.429 258 C HA -0.137 4.323 4.460 -0.000 0.000 0.277 258 C C 2.640 177.449 174.990 -0.302 0.000 1.262 258 C CA 0.757 59.408 59.018 -0.613 0.000 1.733 258 C CB -1.086 26.293 27.740 -0.602 0.000 2.010 258 C HN 0.566 nan 8.230 nan 0.000 0.483 259 L N 2.255 123.348 121.223 -0.216 0.000 1.989 259 L HA -0.126 4.213 4.340 -0.000 0.000 0.211 259 L C 2.098 178.899 176.870 -0.115 0.000 1.071 259 L CA 2.399 57.180 54.840 -0.099 0.000 0.749 259 L CB -1.130 41.005 42.059 0.127 0.000 0.890 259 L HN 0.334 nan 8.230 nan 0.000 0.431 260 N N -0.084 118.541 118.700 -0.123 0.000 2.166 260 N HA -0.231 4.509 4.740 -0.000 0.000 0.186 260 N C 1.815 177.379 175.510 0.089 0.000 1.019 260 N CA 1.565 54.597 53.050 -0.030 0.000 0.856 260 N CB -0.279 38.133 38.487 -0.126 0.000 0.993 260 N HN 0.615 nan 8.380 nan 0.000 0.426 261 E N 0.003 120.217 120.200 0.024 0.000 2.072 261 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 261 E C 1.453 178.081 176.600 0.048 0.000 0.985 261 E CA 0.608 57.048 56.400 0.067 0.000 0.801 261 E CB 0.076 29.835 29.700 0.097 0.000 0.750 261 E HN 0.029 nan 8.360 nan 0.000 0.452 262 L N 0.998 122.181 121.223 -0.067 0.000 2.046 262 L HA -0.146 4.193 4.340 -0.000 0.000 0.208 262 L C 2.296 179.235 176.870 0.115 0.000 1.077 262 L CA 1.438 56.234 54.840 -0.073 0.000 0.747 262 L CB -0.854 40.933 42.059 -0.453 0.000 0.896 262 L HN 0.315 nan 8.230 nan 0.000 0.432 263 I N -0.993 119.635 120.570 0.096 0.000 2.226 263 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 263 I C 2.224 178.464 176.117 0.204 0.000 1.100 263 I CA 1.357 62.758 61.300 0.169 0.000 1.374 263 I CB -0.504 37.634 38.000 0.230 0.000 1.057 263 I HN 0.255 nan 8.210 nan 0.000 0.413 264 T N 0.129 114.806 114.554 0.205 0.000 2.720 264 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 264 T C 1.628 176.519 174.700 0.318 0.000 1.037 264 T CA 2.010 64.238 62.100 0.212 0.000 1.144 264 T CB -0.603 68.385 68.868 0.201 0.000 0.864 264 T HN 0.449 nan 8.240 nan 0.000 0.444 265 N N 0.965 119.828 118.700 0.271 0.000 2.043 265 N HA -0.118 4.622 4.740 -0.000 0.000 0.193 265 N C 2.058 177.729 175.510 0.269 0.000 1.037 265 N CA 1.192 54.390 53.050 0.246 0.000 0.851 265 N CB -0.286 38.383 38.487 0.303 0.000 1.027 265 N HN 0.345 nan 8.380 nan 0.000 0.422 266 A N 0.777 123.766 122.820 0.281 0.000 1.972 266 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 266 A C 2.159 179.977 177.584 0.389 0.000 1.169 266 A CA 0.893 53.122 52.037 0.321 0.000 0.635 266 A CB -0.781 18.354 19.000 0.225 0.000 0.810 266 A HN 0.405 nan 8.150 nan 0.000 0.446 267 L N -1.275 120.111 121.223 0.272 0.000 2.261 267 L HA -0.210 4.130 4.340 -0.000 0.000 0.216 267 L C 2.192 179.007 176.870 -0.092 0.000 1.114 267 L CA 1.184 56.090 54.840 0.111 0.000 0.777 267 L CB -0.678 41.389 42.059 0.015 0.000 0.910 267 L HN 0.485 nan 8.230 nan 0.000 0.440 268 H N -1.863 117.127 119.070 -0.134 0.000 2.518 268 H HA -0.127 4.429 4.556 -0.000 0.000 0.289 268 H C 1.822 176.963 175.328 -0.312 0.000 1.051 268 H CA 1.151 57.059 56.048 -0.233 0.000 1.280 268 H CB -0.192 29.413 29.762 -0.262 0.000 1.380 268 H HN 0.453 nan 8.280 nan 0.000 0.566 269 H N -0.915 118.177 119.070 0.037 0.000 2.535 269 H HA 0.008 4.564 4.556 -0.000 0.000 0.273 269 H C 1.715 176.886 175.328 -0.262 0.000 0.983 269 H CA 0.168 56.176 56.048 -0.067 0.000 1.238 269 H CB 0.386 30.163 29.762 0.024 0.000 1.412 269 H HN 0.230 nan 8.280 nan 0.000 0.562 270 I N 1.222 121.592 120.570 -0.333 0.000 2.151 270 I HA -0.174 3.996 4.170 -0.000 0.000 0.243 270 I C -0.626 175.386 176.117 -0.175 0.000 1.080 270 I CA 1.330 62.394 61.300 -0.393 0.000 1.339 270 I CB -1.896 35.903 38.000 -0.335 0.000 1.039 270 I HN 0.208 nan 8.210 nan 0.000 0.409 271 P HA -0.149 nan 4.420 nan 0.000 0.216 271 P C 1.227 178.526 177.300 -0.002 0.000 1.153 271 P CA 1.583 64.664 63.100 -0.030 0.000 0.858 271 P CB 0.027 31.717 31.700 -0.017 0.000 0.789 272 D N -1.379 119.027 120.400 0.010 0.000 2.144 272 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 272 D C 2.004 178.337 176.300 0.056 0.000 0.978 272 D CA 0.787 54.818 54.000 0.052 0.000 0.833 272 D CB -0.778 40.070 40.800 0.079 0.000 0.961 272 D HN -0.075 nan 8.370 nan 0.000 0.470 273 V N 1.126 121.025 119.914 -0.025 0.000 2.295 273 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 273 V C 2.464 178.567 176.094 0.016 0.000 1.049 273 V CA 1.129 63.402 62.300 -0.045 0.000 1.024 273 V CB -0.313 31.388 31.823 -0.203 0.000 0.648 273 V HN 0.233 nan 8.190 nan 0.000 0.447 274 I N -0.209 120.349 120.570 -0.020 0.000 2.286 274 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 274 I C 2.458 178.614 176.117 0.064 0.000 1.115 274 I CA 1.722 63.025 61.300 0.006 0.000 1.392 274 I CB -0.640 37.352 38.000 -0.014 0.000 1.065 274 I HN 0.338 nan 8.210 nan 0.000 0.418 275 T N -0.143 114.458 114.554 0.077 0.000 2.770 275 T HA -0.208 4.142 4.350 -0.000 0.000 0.263 275 T C 1.783 176.554 174.700 0.118 0.000 1.039 275 T CA 1.227 63.380 62.100 0.087 0.000 1.142 275 T CB -0.405 68.511 68.868 0.080 0.000 0.868 275 T HN 0.315 nan 8.240 nan 0.000 0.435 276 Y N 1.939 122.261 120.300 0.036 0.000 2.097 276 Y HA -0.094 4.456 4.550 -0.000 0.000 0.282 276 Y C 2.014 177.955 175.900 0.068 0.000 1.152 276 Y CA 1.237 59.371 58.100 0.056 0.000 1.136 276 Y CB -0.532 37.956 38.460 0.047 0.000 0.975 276 Y HN 0.105 nan 8.280 nan 0.000 0.498 277 L N -0.215 121.179 121.223 0.286 0.000 2.131 277 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 277 L C 2.640 179.649 176.870 0.232 0.000 1.092 277 L CA 1.587 56.551 54.840 0.207 0.000 0.759 277 L CB -0.932 41.184 42.059 0.096 0.000 0.903 277 L HN 0.380 nan 8.230 nan 0.000 0.435 278 S N -0.286 115.506 115.700 0.154 0.000 2.474 278 S HA -0.127 4.342 4.470 -0.000 0.000 0.235 278 S C 1.949 176.590 174.600 0.068 0.000 0.997 278 S CA 0.516 58.789 58.200 0.121 0.000 0.949 278 S CB -0.241 63.006 63.200 0.079 0.000 0.766 278 S HN 0.423 nan 8.310 nan 0.000 0.517 279 R N 0.318 120.829 120.500 0.019 0.000 2.246 279 R HA 0.335 4.675 4.340 -0.000 0.000 0.199 279 R C 0.129 176.419 176.300 -0.018 0.000 0.984 279 R CA -0.022 56.063 56.100 -0.025 0.000 1.015 279 R CB -0.268 29.980 30.300 -0.087 0.000 0.930 279 R HN 0.403 nan 8.270 nan 0.000 0.475 280 L N 2.226 123.464 121.223 0.025 0.000 2.490 280 L HA 0.044 4.384 4.340 -0.000 0.000 0.274 280 L C 1.647 178.556 176.870 0.066 0.000 1.201 280 L CA 0.335 55.215 54.840 0.066 0.000 0.869 280 L CB 0.483 42.662 42.059 0.199 0.000 1.123 280 L HN 0.222 nan 8.230 nan 0.000 0.484 281 R N 1.260 121.781 120.500 0.035 0.000 2.419 281 R HA 0.132 4.472 4.340 -0.000 0.000 0.235 281 R C 0.419 176.728 176.300 0.015 0.000 0.899 281 R CA -0.343 55.767 56.100 0.015 0.000 1.048 281 R CB 0.266 30.578 30.300 0.020 0.000 1.182 281 R HN 0.594 nan 8.270 nan 0.000 0.544 282 N N 1.450 120.164 118.700 0.023 0.000 2.426 282 N HA -0.017 4.722 4.740 -0.000 0.000 0.275 282 N C -0.009 175.508 175.510 0.012 0.000 1.019 282 N CA -0.044 53.005 53.050 -0.002 0.000 0.941 282 N CB 2.107 40.568 38.487 -0.042 0.000 1.123 282 N HN 0.128 nan 8.380 nan 0.000 0.486 283 Q N 2.662 122.457 119.800 -0.008 0.000 2.050 283 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 283 Q C 1.871 177.906 176.000 0.058 0.000 0.980 283 Q CA 2.423 58.243 55.803 0.028 0.000 0.840 283 Q CB -0.241 28.487 28.738 -0.017 0.000 0.898 283 Q HN 0.778 nan 8.270 nan 0.000 0.424 284 S N -1.257 114.418 115.700 -0.042 0.000 2.370 284 S HA -0.142 4.328 4.470 -0.000 0.000 0.226 284 S C 2.006 176.583 174.600 -0.039 0.000 1.033 284 S CA 1.413 59.572 58.200 -0.068 0.000 1.011 284 S CB -0.891 62.203 63.200 -0.176 0.000 0.852 284 S HN 0.219 nan 8.310 nan 0.000 0.457 285 V N 1.042 120.889 119.914 -0.111 0.000 2.358 285 V HA -0.074 4.046 4.120 -0.000 0.000 0.246 285 V C 2.134 178.258 176.094 0.050 0.000 1.047 285 V CA 2.020 64.220 62.300 -0.167 0.000 1.035 285 V CB -1.044 30.491 31.823 -0.480 0.000 0.658 285 V HN 0.542 nan 8.190 nan 0.000 0.452 286 F N 1.806 121.737 119.950 -0.030 0.000 2.095 286 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 286 F C 2.324 178.175 175.800 0.085 0.000 1.104 286 F CA 2.187 60.206 58.000 0.033 0.000 1.232 286 F CB -0.346 38.658 39.000 0.006 0.000 0.987 286 F HN 0.207 nan 8.300 nan 0.000 0.475 287 N N 0.250 119.093 118.700 0.238 0.000 2.043 287 N HA -0.251 4.489 4.740 -0.000 0.000 0.193 287 N C 1.808 177.401 175.510 0.138 0.000 1.037 287 N CA 1.713 54.865 53.050 0.171 0.000 0.851 287 N CB -1.182 37.400 38.487 0.157 0.000 1.027 287 N HN 0.401 nan 8.380 nan 0.000 0.422 288 F N 1.384 121.340 119.950 0.011 0.000 2.091 288 F HA -0.259 4.267 4.527 -0.000 0.000 0.299 288 F C 2.185 178.124 175.800 0.232 0.000 1.103 288 F CA 1.227 59.278 58.000 0.085 0.000 1.228 288 F CB -0.538 38.479 39.000 0.029 0.000 0.984 288 F HN 0.049 nan 8.300 nan 0.000 0.477 289 C N -0.029 119.276 119.300 0.008 0.000 2.505 289 C HA 0.169 4.629 4.460 -0.000 0.000 0.279 289 C C 3.132 178.002 174.990 -0.200 0.000 1.316 289 C CA 0.751 59.700 59.018 -0.115 0.000 1.720 289 C CB -1.606 26.169 27.740 0.059 0.000 2.050 289 C HN 0.625 nan 8.230 nan 0.000 0.493 290 A N 1.280 123.904 122.820 -0.328 0.000 1.873 290 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 290 A C 1.984 179.495 177.584 -0.122 0.000 1.186 290 A CA 1.460 53.308 52.037 -0.315 0.000 0.616 290 A CB -0.545 18.147 19.000 -0.514 0.000 0.823 290 A HN 0.425 nan 8.150 nan 0.000 0.442 291 I N 0.307 120.853 120.570 -0.041 0.000 2.087 291 I HA -0.218 3.952 4.170 -0.000 0.000 0.240 291 I C -0.254 175.829 176.117 -0.055 0.000 1.054 291 I CA 1.971 63.285 61.300 0.024 0.000 1.311 291 I CB -2.599 35.501 38.000 0.166 0.000 1.024 291 I HN 0.179 nan 8.210 nan 0.000 0.402 292 P HA -0.145 nan 4.420 nan 0.000 0.215 292 P C 1.783 178.991 177.300 -0.153 0.000 1.153 292 P CA 1.288 64.231 63.100 -0.262 0.000 0.853 292 P CB -0.074 31.379 31.700 -0.412 0.000 0.788 293 Q N -0.588 119.157 119.800 -0.093 0.000 2.084 293 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 293 Q C 2.221 178.249 176.000 0.047 0.000 0.978 293 Q CA 1.262 57.080 55.803 0.025 0.000 0.844 293 Q CB -1.402 27.330 28.738 -0.010 0.000 0.898 293 Q HN 0.168 nan 8.270 nan 0.000 0.426 294 V N 1.005 120.917 119.914 -0.004 0.000 2.358 294 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 294 V C 2.344 178.397 176.094 -0.068 0.000 1.047 294 V CA 1.576 63.882 62.300 0.010 0.000 1.035 294 V CB -0.541 31.315 31.823 0.054 0.000 0.658 294 V HN 0.327 nan 8.190 nan 0.000 0.452 295 M N -0.322 119.231 119.600 -0.078 0.000 2.229 295 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 295 M C 2.325 178.525 176.300 -0.168 0.000 1.063 295 M CA 1.875 57.104 55.300 -0.118 0.000 1.114 295 M CB -0.493 32.043 32.600 -0.107 0.000 1.387 295 M HN 0.412 nan 8.290 nan 0.000 0.420 296 A N 1.350 124.076 122.820 -0.157 0.000 1.855 296 A HA -0.130 4.189 4.320 -0.000 0.000 0.215 296 A C 2.088 179.554 177.584 -0.196 0.000 1.191 296 A CA 1.550 53.445 52.037 -0.237 0.000 0.613 296 A CB -0.975 17.817 19.000 -0.347 0.000 0.829 296 A HN 0.641 nan 8.150 nan 0.000 0.442 297 I N -2.224 118.334 120.570 -0.020 0.000 2.264 297 I HA -0.155 4.014 4.170 -0.000 0.000 0.248 297 I C 2.418 178.312 176.117 -0.370 0.000 1.111 297 I CA 1.649 62.946 61.300 -0.005 0.000 1.382 297 I CB -0.738 37.308 38.000 0.077 0.000 1.060 297 I HN 0.205 nan 8.210 nan 0.000 0.418 298 A N 1.647 124.073 122.820 -0.657 0.000 1.908 298 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 298 A C 2.356 179.731 177.584 -0.349 0.000 1.181 298 A CA 2.708 54.210 52.037 -0.893 0.000 0.627 298 A CB -1.380 17.263 19.000 -0.595 0.000 0.818 298 A HN 0.571 nan 8.150 nan 0.000 0.445 299 T N 0.427 114.843 114.554 -0.229 0.000 2.777 299 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 299 T C 1.823 176.475 174.700 -0.081 0.000 1.040 299 T CA 1.389 63.410 62.100 -0.131 0.000 1.141 299 T CB -0.363 68.423 68.868 -0.137 0.000 0.868 299 T HN 0.359 nan 8.240 nan 0.000 0.444 300 L N 0.746 121.918 121.223 -0.085 0.000 2.046 300 L HA -0.084 4.255 4.340 -0.000 0.000 0.208 300 L C 3.055 179.971 176.870 0.078 0.000 1.077 300 L CA 1.250 56.092 54.840 0.003 0.000 0.747 300 L CB -0.679 41.397 42.059 0.029 0.000 0.896 300 L HN 0.257 nan 8.230 nan 0.000 0.432 301 A N -0.183 122.665 122.820 0.047 0.000 1.972 301 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 301 A C 2.445 180.119 177.584 0.150 0.000 1.169 301 A CA 1.640 53.755 52.037 0.129 0.000 0.635 301 A CB -0.492 18.619 19.000 0.185 0.000 0.810 301 A HN 0.422 nan 8.150 nan 0.000 0.446 302 A N -1.544 121.324 122.820 0.080 0.000 1.970 302 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 302 A C 2.146 179.771 177.584 0.068 0.000 1.170 302 A CA 1.401 53.483 52.037 0.075 0.000 0.645 302 A CB -0.868 18.152 19.000 0.033 0.000 0.816 302 A HN 0.565 nan 8.150 nan 0.000 0.447 303 C N -2.367 116.968 119.300 0.058 0.000 2.485 303 C HA 0.126 4.586 4.460 -0.000 0.000 0.277 303 C C 1.191 176.213 174.990 0.054 0.000 1.376 303 C CA -0.622 58.416 59.018 0.033 0.000 1.759 303 C CB -1.495 26.252 27.740 0.011 0.000 1.970 303 C HN 0.580 nan 8.230 nan 0.000 0.509 304 Y N 3.097 123.409 120.300 0.021 0.000 2.865 304 Y HA 0.008 4.558 4.550 -0.000 0.000 0.338 304 Y C 0.923 176.844 175.900 0.034 0.000 1.269 304 Y CA 1.110 59.229 58.100 0.031 0.000 1.585 304 Y CB -0.421 38.067 38.460 0.047 0.000 1.224 304 Y HN 0.489 nan 8.280 nan 0.000 0.554 305 N N 2.683 120.953 118.700 -0.716 0.000 2.725 305 N HA -0.301 4.439 4.740 -0.000 0.000 0.249 305 N C -1.714 173.693 175.510 -0.170 0.000 1.103 305 N CA 1.044 53.796 53.050 -0.497 0.000 0.707 305 N CB -1.186 36.970 38.487 -0.551 0.000 1.043 305 N HN 0.640 nan 8.380 nan 0.000 0.553 306 N N 0.760 119.405 118.700 -0.091 0.000 2.476 306 N HA 0.262 5.002 4.740 -0.000 0.000 0.257 306 N C 0.717 176.243 175.510 0.027 0.000 0.970 306 N CA -0.298 52.741 53.050 -0.019 0.000 0.938 306 N CB 0.867 39.351 38.487 -0.006 0.000 1.144 306 N HN 0.273 nan 8.380 nan 0.000 0.500 307 Q N 1.241 121.075 119.800 0.056 0.000 2.197 307 Q HA -0.179 4.161 4.340 -0.000 0.000 0.207 307 Q C 0.825 176.904 176.000 0.131 0.000 0.984 307 Q CA 1.294 57.177 55.803 0.134 0.000 0.869 307 Q CB 0.185 28.967 28.738 0.072 0.000 0.906 307 Q HN 0.620 nan 8.270 nan 0.000 0.426 308 Q N -0.037 119.791 119.800 0.047 0.000 2.308 308 Q HA -0.140 4.200 4.340 -0.000 0.000 0.209 308 Q C 2.149 178.127 176.000 -0.037 0.000 0.985 308 Q CA 0.917 56.730 55.803 0.017 0.000 0.881 308 Q CB -0.447 28.294 28.738 0.005 0.000 0.917 308 Q HN 0.293 nan 8.270 nan 0.000 0.443 309 V N 0.134 119.963 119.914 -0.141 0.000 2.469 309 V HA -0.222 3.898 4.120 -0.000 0.000 0.251 309 V C 1.512 177.348 176.094 -0.431 0.000 1.064 309 V CA 1.556 63.648 62.300 -0.346 0.000 1.066 309 V CB -0.569 30.911 31.823 -0.571 0.000 0.667 309 V HN 0.226 nan 8.190 nan 0.000 0.461 310 F N -0.868 119.111 119.950 0.048 0.000 2.765 310 F HA 0.208 4.735 4.527 -0.000 0.000 0.302 310 F C 1.973 177.813 175.800 0.067 0.000 1.111 310 F CA 0.252 58.305 58.000 0.088 0.000 1.359 310 F CB -0.027 38.960 39.000 -0.022 0.000 1.097 310 F HN 0.005 nan 8.300 nan 0.000 0.577 311 K N -0.242 120.234 120.400 0.125 0.000 2.370 311 K HA 0.477 4.797 4.320 -0.000 0.000 0.194 311 K C 1.050 177.668 176.600 0.030 0.000 1.070 311 K CA 0.799 57.132 56.287 0.077 0.000 0.998 311 K CB 0.990 33.526 32.500 0.061 0.000 0.911 311 K HN 0.338 nan 8.250 nan 0.000 0.533 312 G N 0.507 109.310 108.800 0.005 0.000 2.360 312 G HA2 0.388 4.348 3.960 -0.000 0.000 0.276 312 G HA3 0.388 4.348 3.960 -0.000 0.000 0.276 312 G C -1.746 173.135 174.900 -0.032 0.000 1.256 312 G CA -0.290 44.799 45.100 -0.017 0.000 0.890 312 G HN 0.141 nan 8.290 nan 0.000 0.486 313 A N -1.207 121.596 122.820 -0.028 0.000 2.295 313 A HA 1.123 5.442 4.320 -0.000 0.000 0.318 313 A C 0.340 177.912 177.584 -0.020 0.000 1.134 313 A CA 0.467 52.486 52.037 -0.029 0.000 0.827 313 A CB 0.885 19.868 19.000 -0.028 0.000 1.136 313 A HN 2.469 nan 8.150 nan 0.000 0.493 329 T N -2.850 111.853 114.554 0.248 0.000 3.043 329 T HA 0.376 4.726 4.350 -0.000 0.000 0.272 329 T C 0.048 174.723 174.700 -0.042 0.000 0.990 329 T CA 0.451 62.691 62.100 0.233 0.000 0.897 329 T CB -0.727 68.208 68.868 0.110 0.000 1.111 329 T HN 0.965 nan 8.240 nan 0.000 0.529 330 N N -0.618 118.042 118.700 -0.066 0.000 2.308 330 N HA 0.485 5.225 4.740 -0.000 0.000 0.283 330 N C 0.478 175.904 175.510 -0.139 0.000 1.105 330 N CA -0.991 51.875 53.050 -0.307 0.000 0.840 330 N CB 1.490 39.880 38.487 -0.161 0.000 1.633 330 N HN -0.173 nan 8.380 nan 0.000 0.476 331 M N 1.457 120.922 119.600 -0.224 0.000 2.082 331 M HA 0.086 4.566 4.480 -0.000 0.000 0.258 331 M C -1.206 175.123 176.300 0.047 0.000 1.069 331 M CA 1.696 57.027 55.300 0.053 0.000 1.102 331 M CB -1.247 31.374 32.600 0.036 0.000 1.336 331 M HN 0.673 nan 8.290 nan 0.000 0.404 332 P HA -0.074 nan 4.420 nan 0.000 0.218 332 P C 0.998 178.311 177.300 0.022 0.000 1.148 332 P CA 2.022 65.133 63.100 0.018 0.000 0.822 332 P CB -0.265 31.439 31.700 0.007 0.000 0.784 333 A N -0.813 122.022 122.820 0.025 0.000 1.897 333 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 333 A C 2.279 179.887 177.584 0.040 0.000 1.181 333 A CA 1.405 53.462 52.037 0.034 0.000 0.620 333 A CB -1.561 17.464 19.000 0.042 0.000 0.821 333 A HN 0.001 nan 8.150 nan 0.000 0.443 334 V N 0.369 120.331 119.914 0.079 0.000 2.343 334 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 334 V C 2.447 178.500 176.094 -0.069 0.000 1.051 334 V CA 2.365 64.705 62.300 0.067 0.000 1.036 334 V CB -0.703 31.226 31.823 0.175 0.000 0.654 334 V HN 0.536 nan 8.190 nan 0.000 0.451 335 K N 0.305 120.624 120.400 -0.134 0.000 2.009 335 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 335 K C 2.371 178.648 176.600 -0.539 0.000 1.049 335 K CA 1.584 57.600 56.287 -0.452 0.000 0.929 335 K CB -0.537 31.792 32.500 -0.284 0.000 0.714 335 K HN 0.455 nan 8.250 nan 0.000 0.440 336 A N 1.762 124.501 122.820 -0.135 0.000 1.892 336 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 336 A C 2.086 179.662 177.584 -0.013 0.000 1.188 336 A CA 1.568 53.620 52.037 0.026 0.000 0.631 336 A CB -0.603 18.426 19.000 0.049 0.000 0.822 336 A HN 0.138 nan 8.150 nan 0.000 0.447 337 I N 0.042 120.591 120.570 -0.034 0.000 2.163 337 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 337 I C 2.482 178.628 176.117 0.048 0.000 1.085 337 I CA 1.262 62.558 61.300 -0.006 0.000 1.347 337 I CB -1.398 36.644 38.000 0.070 0.000 1.044 337 I HN 0.325 nan 8.210 nan 0.000 0.408 338 I N -0.329 120.238 120.570 -0.005 0.000 2.179 338 I HA -0.347 3.823 4.170 -0.000 0.000 0.242 338 I C 2.646 178.808 176.117 0.076 0.000 1.088 338 I CA 1.502 62.815 61.300 0.022 0.000 1.357 338 I CB -0.603 37.288 38.000 -0.181 0.000 1.051 338 I HN 0.095 nan 8.210 nan 0.000 0.409 339 Y N 0.660 120.982 120.300 0.036 0.000 2.207 339 Y HA -0.290 4.260 4.550 -0.000 0.000 0.287 339 Y C 2.708 178.601 175.900 -0.012 0.000 1.156 339 Y CA 1.257 59.356 58.100 -0.003 0.000 1.182 339 Y CB -1.042 37.404 38.460 -0.022 0.000 0.979 339 Y HN 0.224 nan 8.280 nan 0.000 0.521 340 Q N -0.830 119.036 119.800 0.110 0.000 2.119 340 Q HA -0.167 4.173 4.340 -0.000 0.000 0.201 340 Q C 1.858 177.842 176.000 -0.027 0.000 0.972 340 Q CA 1.568 57.365 55.803 -0.010 0.000 0.847 340 Q CB -0.671 27.993 28.738 -0.124 0.000 0.903 340 Q HN 0.519 nan 8.270 nan 0.000 0.433 341 Y N -1.022 119.322 120.300 0.073 0.000 2.293 341 Y HA -0.107 4.443 4.550 -0.000 0.000 0.291 341 Y C 2.021 177.956 175.900 0.058 0.000 1.137 341 Y CA 1.239 59.379 58.100 0.067 0.000 1.202 341 Y CB -0.223 38.274 38.460 0.062 0.000 0.990 341 Y HN 0.158 nan 8.280 nan 0.000 0.537 342 M N -0.134 119.586 119.600 0.200 0.000 2.117 342 M HA -0.182 4.298 4.480 -0.000 0.000 0.262 342 M C 1.889 178.221 176.300 0.053 0.000 1.065 342 M CA 1.574 56.938 55.300 0.106 0.000 1.114 342 M CB -0.222 32.435 32.600 0.096 0.000 1.361 342 M HN 0.001 nan 8.290 nan 0.000 0.408 343 E N -0.409 119.816 120.200 0.042 0.000 2.204 343 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 343 E C 1.894 178.546 176.600 0.086 0.000 0.989 343 E CA 0.914 57.301 56.400 -0.021 0.000 0.824 343 E CB -0.438 29.271 29.700 0.014 0.000 0.756 343 E HN 0.661 nan 8.360 nan 0.000 0.477 344 E N 0.564 120.861 120.200 0.162 0.000 2.051 344 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 344 E C 2.154 178.849 176.600 0.159 0.000 0.991 344 E CA 0.743 57.274 56.400 0.217 0.000 0.799 344 E CB -0.023 29.815 29.700 0.230 0.000 0.748 344 E HN 0.202 nan 8.360 nan 0.000 0.449 345 I N 0.127 120.730 120.570 0.054 0.000 2.202 345 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 345 I C 2.325 178.321 176.117 -0.201 0.000 1.091 345 I CA 1.056 62.252 61.300 -0.174 0.000 1.368 345 I CB -0.404 37.400 38.000 -0.327 0.000 1.058 345 I HN 0.232 nan 8.210 nan 0.000 0.410 346 Y N 1.572 121.723 120.300 -0.248 0.000 2.081 346 Y HA -0.374 4.176 4.550 -0.000 0.000 0.280 346 Y C 2.634 178.416 175.900 -0.198 0.000 1.163 346 Y CA 2.200 60.138 58.100 -0.270 0.000 1.135 346 Y CB -0.563 37.683 38.460 -0.356 0.000 0.970 346 Y HN 0.240 nan 8.280 nan 0.000 0.498 347 H N -1.214 117.949 119.070 0.155 0.000 2.489 347 H HA -0.028 4.528 4.556 -0.000 0.000 0.293 347 H C 2.002 177.364 175.328 0.056 0.000 1.066 347 H CA 1.217 57.323 56.048 0.097 0.000 1.305 347 H CB -0.012 29.822 29.762 0.120 0.000 1.386 347 H HN 0.242 nan 8.280 nan 0.000 0.551 348 R N 0.424 121.034 120.500 0.182 0.000 2.297 348 R HA 0.113 4.453 4.340 -0.000 0.000 0.197 348 R C 0.035 176.512 176.300 0.294 0.000 0.943 348 R CA -0.073 56.176 56.100 0.249 0.000 1.038 348 R CB 0.282 30.820 30.300 0.397 0.000 0.957 348 R HN 0.252 nan 8.270 nan 0.000 0.484 349 I N 4.647 125.313 120.570 0.159 0.000 2.769 349 I HA -0.037 4.133 4.170 -0.000 0.000 0.285 349 I C -1.706 174.456 176.117 0.076 0.000 1.173 349 I CA -1.012 60.377 61.300 0.149 0.000 1.389 349 I CB 0.054 37.995 38.000 -0.099 0.000 1.404 349 I HN -0.119 nan 8.210 nan 0.000 0.544 350 P HA 0.197 nan 4.420 nan 0.000 0.277 350 P C -0.750 176.562 177.300 0.019 0.000 1.240 350 P CA -0.482 62.639 63.100 0.034 0.000 0.798 350 P CB 1.008 32.713 31.700 0.009 0.000 0.979 351 D N 0.050 120.456 120.400 0.010 0.000 2.360 351 D HA 0.048 4.688 4.640 -0.000 0.000 0.242 351 D C 0.495 176.802 176.300 0.012 0.000 1.184 351 D CA 0.259 54.264 54.000 0.008 0.000 0.930 351 D CB 0.048 40.852 40.800 0.007 0.000 1.161 351 D HN 0.305 nan 8.370 nan 0.000 0.447 352 S N -0.054 115.654 115.700 0.014 0.000 3.549 352 S HA -0.256 4.214 4.470 -0.000 0.000 0.366 352 S C -0.312 174.303 174.600 0.025 0.000 1.012 352 S CA 0.935 59.145 58.200 0.018 0.000 1.141 352 S CB -1.153 62.056 63.200 0.015 0.000 0.910 352 S HN 0.590 nan 8.310 nan 0.000 0.471 353 D N 0.284 120.702 120.400 0.030 0.000 2.408 353 D HA 0.475 5.115 4.640 -0.000 0.000 0.243 353 D C -0.636 175.699 176.300 0.057 0.000 1.075 353 D CA -2.258 51.767 54.000 0.041 0.000 0.832 353 D CB 1.224 42.047 40.800 0.039 0.000 1.162 353 D HN -0.035 nan 8.370 nan 0.000 0.515 354 P HA -0.195 nan 4.420 nan 0.000 0.217 354 P C 0.618 177.967 177.300 0.080 0.000 1.148 354 P CA 1.084 64.234 63.100 0.083 0.000 0.834 354 P CB 0.116 31.891 31.700 0.125 0.000 0.783 355 S N -1.727 114.030 115.700 0.094 0.000 2.539 355 S HA 0.083 4.553 4.470 -0.000 0.000 0.221 355 S C 1.862 176.517 174.600 0.091 0.000 0.987 355 S CA 0.323 58.582 58.200 0.097 0.000 0.929 355 S CB -0.795 62.477 63.200 0.120 0.000 0.832 355 S HN 0.229 nan 8.310 nan 0.000 0.492 356 S N 2.580 118.327 115.700 0.077 0.000 2.381 356 S HA -0.240 4.230 4.470 -0.000 0.000 0.230 356 S C 1.958 176.576 174.600 0.029 0.000 1.052 356 S CA 1.765 59.997 58.200 0.053 0.000 1.068 356 S CB -1.275 61.943 63.200 0.031 0.000 0.918 356 S HN 0.508 nan 8.310 nan 0.000 0.448 357 S N 1.733 117.453 115.700 0.034 0.000 2.382 357 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 357 S C 1.772 176.399 174.600 0.046 0.000 1.027 357 S CA 1.503 59.722 58.200 0.032 0.000 0.991 357 S CB -0.371 62.848 63.200 0.032 0.000 0.823 357 S HN 0.609 nan 8.310 nan 0.000 0.469 358 K N 0.603 121.042 120.400 0.064 0.000 2.155 358 K HA 0.079 4.399 4.320 -0.000 0.000 0.203 358 K C 2.176 178.826 176.600 0.083 0.000 1.052 358 K CA 1.514 57.855 56.287 0.090 0.000 0.948 358 K CB -0.778 31.793 32.500 0.118 0.000 0.728 358 K HN 0.294 nan 8.250 nan 0.000 0.448 359 T N 0.785 115.379 114.554 0.067 0.000 2.746 359 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 359 T C 1.793 176.499 174.700 0.010 0.000 1.039 359 T CA 1.231 63.349 62.100 0.030 0.000 1.142 359 T CB -0.134 68.744 68.868 0.018 0.000 0.866 359 T HN 0.182 nan 8.240 nan 0.000 0.444 360 R N 0.712 121.227 120.500 0.024 0.000 2.092 360 R HA -0.007 4.333 4.340 -0.000 0.000 0.231 360 R C 2.751 179.094 176.300 0.073 0.000 1.119 360 R CA 0.932 57.086 56.100 0.090 0.000 0.970 360 R CB -0.229 30.118 30.300 0.077 0.000 0.864 360 R HN 0.454 nan 8.270 nan 0.000 0.440 361 Q N 0.557 120.381 119.800 0.040 0.000 2.050 361 Q HA -0.187 4.152 4.340 -0.000 0.000 0.202 361 Q C 2.129 178.116 176.000 -0.022 0.000 0.980 361 Q CA 1.424 57.240 55.803 0.022 0.000 0.840 361 Q CB -0.043 28.719 28.738 0.040 0.000 0.898 361 Q HN 0.198 nan 8.270 nan 0.000 0.424 362 I N 0.520 121.046 120.570 -0.073 0.000 2.252 362 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 362 I C 1.928 177.964 176.117 -0.136 0.000 1.102 362 I CA 1.149 62.326 61.300 -0.205 0.000 1.385 362 I CB -0.178 37.491 38.000 -0.552 0.000 1.064 362 I HN 0.202 nan 8.210 nan 0.000 0.414 363 I N -0.452 120.074 120.570 -0.074 0.000 2.226 363 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 363 I C 2.656 178.729 176.117 -0.074 0.000 1.100 363 I CA 1.632 62.903 61.300 -0.048 0.000 1.374 363 I CB -0.550 37.469 38.000 0.032 0.000 1.057 363 I HN 0.294 nan 8.210 nan 0.000 0.413 364 S N 0.081 115.751 115.700 -0.051 0.000 2.382 364 S HA -0.196 4.274 4.470 -0.000 0.000 0.228 364 S C 2.040 176.593 174.600 -0.078 0.000 1.027 364 S CA 2.239 60.396 58.200 -0.072 0.000 0.991 364 S CB -0.319 62.863 63.200 -0.029 0.000 0.823 364 S HN 0.428 nan 8.310 nan 0.000 0.469 365 T N 2.883 117.398 114.554 -0.065 0.000 2.777 365 T HA 0.018 4.368 4.350 -0.000 0.000 0.266 365 T C 1.740 176.404 174.700 -0.060 0.000 1.040 365 T CA 1.350 63.415 62.100 -0.058 0.000 1.141 365 T CB -0.248 68.587 68.868 -0.056 0.000 0.868 365 T HN 0.359 nan 8.240 nan 0.000 0.444 366 I N 1.413 121.945 120.570 -0.063 0.000 2.286 366 I HA -0.085 4.085 4.170 -0.000 0.000 0.248 366 I C 2.428 178.500 176.117 -0.075 0.000 1.115 366 I CA 1.333 62.624 61.300 -0.014 0.000 1.392 366 I CB -1.104 36.911 38.000 0.025 0.000 1.065 366 I HN 0.238 nan 8.210 nan 0.000 0.418 367 R N 0.334 120.730 120.500 -0.173 0.000 2.081 367 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 367 R C 2.260 178.391 176.300 -0.282 0.000 1.131 367 R CA 1.990 57.895 56.100 -0.325 0.000 0.960 367 R CB -0.503 29.633 30.300 -0.273 0.000 0.856 367 R HN 0.426 nan 8.270 nan 0.000 0.436 368 T N -0.996 113.460 114.554 -0.164 0.000 3.081 368 T HA -0.011 4.339 4.350 -0.000 0.000 0.250 368 T C 1.535 176.191 174.700 -0.073 0.000 1.100 368 T CA 0.139 62.168 62.100 -0.117 0.000 1.038 368 T CB 0.295 69.110 68.868 -0.089 0.000 0.962 368 T HN 0.028 nan 8.240 nan 0.000 0.516 369 Q N 1.944 121.713 119.800 -0.052 0.000 1.809 369 Q HA 0.142 4.482 4.340 -0.000 0.000 0.269 369 Q C 0.274 176.281 176.000 0.010 0.000 0.984 369 Q CA 1.519 57.316 55.803 -0.009 0.000 0.885 369 Q CB 0.166 28.912 28.738 0.012 0.000 0.933 369 Q HN 0.519 nan 8.270 nan 0.000 0.422 370 N N 0.000 118.734 118.700 0.057 0.000 1.763 370 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 370 N CA 0.000 53.100 53.050 0.084 0.000 0.885 370 N CB 0.000 38.524 38.487 0.062 0.000 1.341 370 N HN 0.000 nan 8.380 nan 0.000 0.667