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 2x6s_1_C DATA FIRST_RESID 118 DATA SEQUENCE PQKPFDKFFM DYIGPLPPSQ GYLYVLVVVD GMTGFTWLYP TKAPSTSATV DATA SEQUENCE KSLNVLTSIA IPRVIHSDQG AAFTSSTFAE WAKERGIHLE FSXXXXXXXX DATA SEQUENCE XXXXRKNSDM KRLLTKLLVG RPTKWYDLLP VVQLAMNNTY SPVLKYTPHQ DATA SEQUENCE LLFGIDSNTP FANQDTLDLT REEELSLLQE IRTSLYHP 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 118 P HA 0.000 nan 4.420 nan 0.000 0.216 118 P C 0.000 177.290 177.300 -0.016 0.000 1.155 118 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 118 P CB 0.000 31.692 31.700 -0.014 0.000 0.726 119 Q N 1.152 120.944 119.800 -0.013 0.000 2.257 119 Q HA 0.753 5.093 4.340 -0.000 0.000 0.262 119 Q C -0.511 175.482 176.000 -0.013 0.000 0.997 119 Q CA -0.389 55.406 55.803 -0.014 0.000 0.873 119 Q CB 1.905 30.638 28.738 -0.007 0.000 1.312 119 Q HN 0.514 nan 8.270 nan 0.000 0.450 120 K N 0.760 121.151 120.400 -0.014 0.000 2.469 120 K HA 0.718 5.038 4.320 -0.000 0.000 0.268 120 K C -2.762 173.824 176.600 -0.024 0.000 1.027 120 K CA -2.199 54.079 56.287 -0.015 0.000 0.893 120 K CB 1.150 33.649 32.500 -0.002 0.000 1.460 120 K HN 0.260 nan 8.250 nan 0.000 0.449 121 P HA 0.160 nan 4.420 nan 0.000 0.271 121 P C -0.822 176.446 177.300 -0.053 0.000 1.218 121 P CA 0.070 63.069 63.100 -0.170 0.000 0.780 121 P CB -0.109 31.390 31.700 -0.335 0.000 0.901 122 F N -1.103 118.896 119.950 0.082 0.000 2.884 122 F HA -0.251 4.276 4.527 -0.000 0.000 0.294 122 F C 1.126 176.740 175.800 -0.311 0.000 0.723 122 F CA 0.669 58.638 58.000 -0.052 0.000 1.294 122 F CB -1.920 37.086 39.000 0.009 0.000 1.551 122 F HN 0.300 nan 8.300 nan 0.000 0.363 123 D N 0.382 120.711 120.400 -0.118 0.000 2.259 123 D HA 0.086 4.726 4.640 -0.000 0.000 0.216 123 D C 0.788 176.930 176.300 -0.264 0.000 0.961 123 D CA 1.115 55.021 54.000 -0.156 0.000 0.878 123 D CB 0.319 41.074 40.800 -0.074 0.000 1.009 123 D HN 0.286 nan 8.370 nan 0.000 0.490 124 K N -0.303 119.954 120.400 -0.239 0.000 2.443 124 K HA 0.311 4.631 4.320 -0.000 0.000 0.252 124 K C -1.570 174.963 176.600 -0.112 0.000 0.933 124 K CA -0.646 55.495 56.287 -0.242 0.000 0.792 124 K CB 0.938 33.343 32.500 -0.159 0.000 1.185 124 K HN -0.206 nan 8.250 nan 0.000 0.425 125 F N 3.288 123.201 119.950 -0.061 0.000 2.480 125 F HA 0.494 5.021 4.527 -0.000 0.000 0.329 125 F C -0.433 175.270 175.800 -0.161 0.000 1.091 125 F CA -1.001 57.023 58.000 0.041 0.000 0.972 125 F CB 0.958 40.031 39.000 0.122 0.000 1.150 125 F HN 0.319 nan 8.300 nan 0.000 0.467 126 F N 3.991 124.142 119.950 0.335 0.000 2.426 126 F HA 0.602 5.129 4.527 -0.000 0.000 0.348 126 F C 0.076 175.961 175.800 0.142 0.000 1.124 126 F CA -0.785 57.350 58.000 0.225 0.000 1.008 126 F CB 1.474 40.585 39.000 0.184 0.000 1.139 126 F HN 0.338 nan 8.300 nan 0.000 0.452 127 M N 2.021 121.714 119.600 0.155 0.000 2.393 127 M HA 0.779 5.259 4.480 -0.000 0.000 0.299 127 M C -2.182 174.060 176.300 -0.098 0.000 1.103 127 M CA -0.508 54.803 55.300 0.018 0.000 0.910 127 M CB 2.642 35.221 32.600 -0.035 0.000 1.659 127 M HN 0.441 nan 8.290 nan 0.000 0.445 128 D N 1.188 121.595 120.400 0.011 0.000 2.602 128 D HA 0.467 5.107 4.640 -0.000 0.000 0.236 128 D C -2.103 174.267 176.300 0.116 0.000 1.209 128 D CA -0.152 53.917 54.000 0.114 0.000 0.831 128 D CB 1.866 42.743 40.800 0.129 0.000 1.478 128 D HN 0.623 nan 8.370 nan 0.000 0.438 129 Y N 0.813 121.286 120.300 0.289 0.000 2.308 129 Y HA 0.412 4.962 4.550 -0.000 0.000 0.329 129 Y C 0.534 176.543 175.900 0.182 0.000 1.111 129 Y CA -0.439 57.787 58.100 0.210 0.000 1.179 129 Y CB 0.957 39.489 38.460 0.120 0.000 1.201 129 Y HN 0.250 nan 8.280 nan 0.000 0.483 130 I N 0.252 121.017 120.570 0.326 0.000 2.822 130 I HA 1.033 5.203 4.170 -0.000 0.000 0.312 130 I C 0.448 176.691 176.117 0.209 0.000 1.011 130 I CA -0.508 60.910 61.300 0.197 0.000 1.105 130 I CB 1.824 39.858 38.000 0.057 0.000 1.291 130 I HN 0.708 nan 8.210 nan 0.000 0.474 131 G N 3.181 112.012 108.800 0.053 0.000 2.466 131 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.316 131 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.316 131 G C -2.990 171.895 174.900 -0.026 0.000 1.270 131 G CA -0.521 44.506 45.100 -0.122 0.000 0.982 131 G HN 0.779 nan 8.290 nan 0.000 0.506 132 P HA 0.562 nan 4.420 nan 0.000 0.271 132 P C -0.144 176.933 177.300 -0.372 0.000 1.218 132 P CA -0.109 62.585 63.100 -0.677 0.000 0.780 132 P CB 0.795 32.235 31.700 -0.433 0.000 0.901 133 L N 2.840 123.840 121.223 -0.373 0.000 2.331 133 L HA 0.522 4.862 4.340 -0.000 0.000 0.268 133 L C -2.211 174.665 176.870 0.009 0.000 1.015 133 L CA -2.764 51.932 54.840 -0.240 0.000 0.807 133 L CB 1.054 42.779 42.059 -0.557 0.000 1.293 133 L HN 0.185 nan 8.230 nan 0.000 0.451 134 P HA 0.066 nan 4.420 nan 0.000 0.268 134 P C -2.504 175.023 177.300 0.378 0.000 1.205 134 P CA -0.879 62.350 63.100 0.215 0.000 0.771 134 P CB -0.266 31.566 31.700 0.219 0.000 0.858 135 P HA -0.026 nan 4.420 nan 0.000 0.262 135 P C -0.421 176.902 177.300 0.039 0.000 1.199 135 P CA 0.623 63.800 63.100 0.129 0.000 0.763 135 P CB 0.382 32.108 31.700 0.043 0.000 0.790 136 S N 3.415 119.047 115.700 -0.113 0.000 2.718 136 S HA 0.146 4.616 4.470 -0.000 0.000 0.294 136 S C 0.201 174.630 174.600 -0.286 0.000 1.157 136 S CA -0.329 57.639 58.200 -0.387 0.000 1.121 136 S CB -0.177 62.294 63.200 -1.216 0.000 1.015 136 S HN 0.418 nan 8.310 nan 0.000 0.479 137 Q N 2.476 122.165 119.800 -0.185 0.000 2.475 137 Q HA -0.229 4.111 4.340 -0.000 0.000 0.280 137 Q C 0.862 176.727 176.000 -0.225 0.000 1.234 137 Q CA 0.810 56.506 55.803 -0.178 0.000 0.873 137 Q CB -1.911 26.687 28.738 -0.234 0.000 1.256 137 Q HN 1.427 nan 8.270 nan 0.000 0.475 138 G N -1.733 106.949 108.800 -0.197 0.000 2.143 138 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.249 138 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.249 138 G C -0.351 174.342 174.900 -0.345 0.000 0.981 138 G CA 0.388 45.333 45.100 -0.259 0.000 0.665 138 G HN 0.397 nan 8.290 nan 0.000 0.528 139 Y N -1.123 119.100 120.300 -0.128 0.000 2.361 139 Y HA 0.680 5.230 4.550 -0.000 0.000 0.332 139 Y C 1.320 177.372 175.900 0.254 0.000 1.101 139 Y CA -0.676 57.445 58.100 0.034 0.000 1.137 139 Y CB 1.562 39.995 38.460 -0.045 0.000 1.207 139 Y HN -0.030 nan 8.280 nan 0.000 0.463 140 L N 1.673 123.165 121.223 0.448 0.000 3.128 140 L HA 0.305 4.645 4.340 -0.000 0.000 0.277 140 L C -1.137 175.616 176.870 -0.195 0.000 1.171 140 L CA -0.060 54.878 54.840 0.162 0.000 1.008 140 L CB 0.556 42.592 42.059 -0.038 0.000 1.442 140 L HN 0.534 nan 8.230 nan 0.000 0.584 141 Y N -0.978 119.532 120.300 0.351 0.000 2.581 141 Y HA 0.629 5.179 4.550 -0.000 0.000 0.345 141 Y C -0.497 175.618 175.900 0.359 0.000 1.036 141 Y CA -1.100 57.160 58.100 0.267 0.000 1.042 141 Y CB 2.325 40.902 38.460 0.195 0.000 1.289 141 Y HN -0.477 nan 8.280 nan 0.000 0.471 142 V N 3.340 123.523 119.914 0.448 0.000 2.443 142 V HA 0.261 4.381 4.120 -0.000 0.000 0.293 142 V C -0.904 175.342 176.094 0.253 0.000 1.021 142 V CA -0.762 61.735 62.300 0.328 0.000 0.848 142 V CB 1.659 33.565 31.823 0.139 0.000 0.998 142 V HN 0.533 nan 8.190 nan 0.000 0.424 143 L N 7.082 128.394 121.223 0.148 0.000 2.433 143 L HA 0.348 4.688 4.340 -0.000 0.000 0.275 143 L C -0.110 176.790 176.870 0.050 0.000 1.128 143 L CA 0.707 55.440 54.840 -0.178 0.000 0.875 143 L CB 0.971 42.910 42.059 -0.200 0.000 1.171 143 L HN 0.474 nan 8.230 nan 0.000 0.463 144 V N 6.462 126.383 119.914 0.011 0.000 2.350 144 V HA 0.425 4.545 4.120 -0.000 0.000 0.276 144 V C -0.174 175.983 176.094 0.105 0.000 1.028 144 V CA -0.623 61.717 62.300 0.066 0.000 0.860 144 V CB 1.388 33.238 31.823 0.045 0.000 0.990 144 V HN 0.493 nan 8.190 nan 0.000 0.453 145 V N 5.784 125.805 119.914 0.178 0.000 2.444 145 V HA 0.530 4.650 4.120 -0.000 0.000 0.294 145 V C -0.311 175.960 176.094 0.294 0.000 1.022 145 V CA -0.583 61.839 62.300 0.203 0.000 0.850 145 V CB 1.950 33.863 31.823 0.151 0.000 0.992 145 V HN 0.596 nan 8.190 nan 0.000 0.426 146 V N 2.923 123.031 119.914 0.322 0.000 2.487 146 V HA 0.367 4.487 4.120 -0.000 0.000 0.298 146 V C -0.298 176.119 176.094 0.539 0.000 1.028 146 V CA -0.692 61.814 62.300 0.344 0.000 0.860 146 V CB 1.957 33.921 31.823 0.236 0.000 0.991 146 V HN 0.944 nan 8.190 nan 0.000 0.427 147 D N 3.654 124.380 120.400 0.544 0.000 2.401 147 D HA 0.253 4.893 4.640 -0.000 0.000 0.254 147 D C 1.387 177.929 176.300 0.404 0.000 1.192 147 D CA 0.887 55.238 54.000 0.585 0.000 0.885 147 D CB 1.744 42.799 40.800 0.425 0.000 1.147 147 D HN 0.634 nan 8.370 nan 0.000 0.478 148 G N 3.417 112.483 108.800 0.444 0.000 2.448 148 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 148 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 148 G C 1.265 176.290 174.900 0.209 0.000 1.127 148 G CA 0.878 46.244 45.100 0.443 0.000 0.766 148 G HN 0.589 nan 8.290 nan 0.000 0.552 149 M N 0.856 120.535 119.600 0.132 0.000 2.398 149 M HA 0.051 4.531 4.480 -0.000 0.000 0.261 149 M C 2.584 178.907 176.300 0.038 0.000 1.125 149 M CA 2.061 57.396 55.300 0.058 0.000 1.183 149 M CB 0.167 32.776 32.600 0.016 0.000 1.322 149 M HN 0.158 nan 8.290 nan 0.000 0.467 150 T N -3.160 111.417 114.554 0.039 0.000 3.057 150 T HA 0.332 4.682 4.350 -0.000 0.000 0.254 150 T C 1.526 176.269 174.700 0.070 0.000 1.094 150 T CA 0.510 62.632 62.100 0.035 0.000 1.088 150 T CB -0.234 68.633 68.868 -0.002 0.000 0.934 150 T HN 0.718 nan 8.240 nan 0.000 0.497 151 G N 1.109 109.960 108.800 0.084 0.000 2.155 151 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 151 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 151 G C -0.103 174.819 174.900 0.036 0.000 0.983 151 G CA 0.017 45.154 45.100 0.062 0.000 0.676 151 G HN 0.645 nan 8.290 nan 0.000 0.528 152 F N 2.450 122.329 119.950 -0.117 0.000 2.543 152 F HA 0.486 5.013 4.527 -0.000 0.000 0.375 152 F C 0.815 176.361 175.800 -0.422 0.000 1.075 152 F CA 0.838 58.652 58.000 -0.311 0.000 1.225 152 F CB 0.864 39.575 39.000 -0.481 0.000 1.099 152 F HN 0.008 nan 8.300 nan 0.000 0.561 153 T N 6.471 120.543 114.554 -0.804 0.000 2.770 153 T HA 0.202 4.552 4.350 -0.000 0.000 0.283 153 T C -0.819 173.525 174.700 -0.593 0.000 0.988 153 T CA -0.366 61.450 62.100 -0.473 0.000 0.957 153 T CB 0.477 69.148 68.868 -0.327 0.000 0.930 153 T HN 0.427 nan 8.240 nan 0.000 0.443 154 W N 4.116 125.379 121.300 -0.061 0.000 2.391 154 W HA 0.483 5.143 4.660 -0.000 0.000 0.311 154 W C -0.756 175.596 176.519 -0.278 0.000 1.087 154 W CA -0.979 56.264 57.345 -0.170 0.000 1.209 154 W CB 0.926 30.330 29.460 -0.094 0.000 1.273 154 W HN 0.367 nan 8.180 nan 0.000 0.482 155 L N 4.823 125.927 121.223 -0.197 0.000 2.276 155 L HA 0.331 4.670 4.340 -0.000 0.000 0.286 155 L C -1.088 175.627 176.870 -0.258 0.000 1.024 155 L CA -0.867 53.884 54.840 -0.148 0.000 0.826 155 L CB 0.407 42.411 42.059 -0.090 0.000 1.211 155 L HN 0.253 nan 8.230 nan 0.000 0.422 156 Y N 4.223 124.604 120.300 0.135 0.000 2.356 156 Y HA 0.362 4.912 4.550 -0.000 0.000 0.334 156 Y C -2.089 173.931 175.900 0.199 0.000 0.958 156 Y CA -2.872 55.316 58.100 0.146 0.000 1.196 156 Y CB 1.154 39.684 38.460 0.116 0.000 1.137 156 Y HN 0.387 nan 8.280 nan 0.000 0.485 157 P HA 0.150 nan 4.420 nan 0.000 0.276 157 P C -0.269 177.331 177.300 0.500 0.000 1.230 157 P CA -0.107 63.213 63.100 0.366 0.000 0.776 157 P CB 1.346 33.110 31.700 0.106 0.000 0.888 158 T N -1.003 113.948 114.554 0.662 0.000 2.906 158 T HA 0.405 4.755 4.350 -0.000 0.000 0.295 158 T C 0.681 175.712 174.700 0.550 0.000 1.075 158 T CA -0.873 61.583 62.100 0.592 0.000 1.005 158 T CB 1.815 70.952 68.868 0.448 0.000 1.136 158 T HN 0.225 nan 8.240 nan 0.000 0.498 159 K N 0.347 120.895 120.400 0.246 0.000 2.379 159 K HA 0.512 4.831 4.320 -0.000 0.000 0.194 159 K C 0.599 177.299 176.600 0.167 0.000 1.031 159 K CA 0.074 56.421 56.287 0.100 0.000 1.037 159 K CB 0.544 32.966 32.500 -0.130 0.000 0.824 159 K HN 0.754 nan 8.250 nan 0.000 0.516 160 A N 2.157 125.025 122.820 0.080 0.000 2.517 160 A HA 0.378 4.698 4.320 -0.000 0.000 0.297 160 A C -2.805 174.444 177.584 -0.558 0.000 1.050 160 A CA -1.282 50.641 52.037 -0.189 0.000 0.694 160 A CB 1.333 20.230 19.000 -0.171 0.000 1.277 160 A HN -0.169 nan 8.150 nan 0.000 0.400 161 P HA 0.172 nan 4.420 nan 0.000 0.218 161 P C -0.059 176.583 177.300 -1.097 0.000 1.793 161 P CA 0.230 62.301 63.100 -1.715 0.000 0.941 161 P CB -0.253 30.416 31.700 -1.717 0.000 1.919 162 S N -1.380 113.917 115.700 -0.672 0.000 2.681 162 S HA 0.394 4.864 4.470 -0.000 0.000 0.299 162 S C 1.274 175.672 174.600 -0.337 0.000 1.113 162 S CA -0.344 57.602 58.200 -0.424 0.000 1.013 162 S CB 0.711 63.745 63.200 -0.277 0.000 1.076 162 S HN 0.014 nan 8.310 nan 0.000 0.534 163 T N 1.766 116.143 114.554 -0.296 0.000 2.652 163 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 163 T C 2.068 176.664 174.700 -0.173 0.000 1.039 163 T CA 2.035 63.983 62.100 -0.254 0.000 1.153 163 T CB -0.773 68.021 68.868 -0.124 0.000 0.863 163 T HN 0.715 nan 8.240 nan 0.000 0.428 164 S N 0.957 116.584 115.700 -0.123 0.000 2.372 164 S HA -0.200 4.270 4.470 -0.000 0.000 0.227 164 S C 2.328 176.874 174.600 -0.090 0.000 1.044 164 S CA 1.690 59.839 58.200 -0.086 0.000 1.050 164 S CB -0.589 62.571 63.200 -0.067 0.000 0.901 164 S HN 0.546 nan 8.310 nan 0.000 0.447 165 A N 0.065 122.834 122.820 -0.084 0.000 1.929 165 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 165 A C 2.350 179.912 177.584 -0.037 0.000 1.176 165 A CA 2.015 54.036 52.037 -0.026 0.000 0.628 165 A CB -1.366 17.646 19.000 0.020 0.000 0.816 165 A HN 0.605 nan 8.150 nan 0.000 0.444 166 T N -0.212 114.294 114.554 -0.081 0.000 2.708 166 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 166 T C 1.859 176.387 174.700 -0.287 0.000 1.037 166 T CA 1.695 63.696 62.100 -0.164 0.000 1.146 166 T CB -0.435 68.240 68.868 -0.321 0.000 0.865 166 T HN 0.151 nan 8.240 nan 0.000 0.435 167 V N 1.031 120.747 119.914 -0.330 0.000 2.427 167 V HA -0.135 3.985 4.120 -0.000 0.000 0.248 167 V C 2.499 178.424 176.094 -0.282 0.000 1.051 167 V CA 1.478 63.477 62.300 -0.501 0.000 1.048 167 V CB -0.479 31.081 31.823 -0.438 0.000 0.666 167 V HN 0.277 nan 8.190 nan 0.000 0.456 168 K N 0.593 120.895 120.400 -0.163 0.000 2.009 168 K HA -0.119 4.201 4.320 -0.000 0.000 0.210 168 K C 2.461 178.971 176.600 -0.151 0.000 1.049 168 K CA 1.933 58.164 56.287 -0.094 0.000 0.929 168 K CB -0.846 31.631 32.500 -0.038 0.000 0.714 168 K HN 0.415 nan 8.250 nan 0.000 0.440 169 S N 0.655 116.207 115.700 -0.245 0.000 2.368 169 S HA -0.048 4.422 4.470 -0.000 0.000 0.225 169 S C 1.851 176.095 174.600 -0.593 0.000 1.030 169 S CA 1.022 58.899 58.200 -0.538 0.000 0.999 169 S CB -0.258 62.552 63.200 -0.650 0.000 0.844 169 S HN 0.164 nan 8.310 nan 0.000 0.459 170 L N 1.570 122.570 121.223 -0.371 0.000 2.141 170 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 170 L C 2.099 178.975 176.870 0.010 0.000 1.094 170 L CA 0.761 55.490 54.840 -0.184 0.000 0.763 170 L CB -0.655 41.303 42.059 -0.170 0.000 0.908 170 L HN 0.262 nan 8.230 nan 0.000 0.437 171 N N -0.193 118.517 118.700 0.016 0.000 2.166 171 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 171 N C 1.881 177.408 175.510 0.028 0.000 1.019 171 N CA 1.014 54.131 53.050 0.111 0.000 0.856 171 N CB -0.306 38.245 38.487 0.108 0.000 0.993 171 N HN 0.085 nan 8.380 nan 0.000 0.426 172 V N 1.146 121.030 119.914 -0.050 0.000 2.261 172 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 172 V C 2.329 178.399 176.094 -0.040 0.000 1.047 172 V CA 1.165 63.449 62.300 -0.026 0.000 1.015 172 V CB -0.536 31.287 31.823 -0.001 0.000 0.642 172 V HN 0.209 nan 8.190 nan 0.000 0.446 173 L N 0.980 122.128 121.223 -0.126 0.000 2.093 173 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 173 L C 2.515 179.318 176.870 -0.111 0.000 1.085 173 L CA 2.699 57.422 54.840 -0.194 0.000 0.755 173 L CB -0.926 40.916 42.059 -0.362 0.000 0.904 173 L HN 0.588 nan 8.230 nan 0.000 0.435 174 T N -4.671 109.888 114.554 0.008 0.000 3.148 174 T HA 0.031 4.381 4.350 -0.000 0.000 0.253 174 T C 1.695 176.382 174.700 -0.022 0.000 1.134 174 T CA 0.788 62.919 62.100 0.051 0.000 1.051 174 T CB -0.481 68.488 68.868 0.169 0.000 0.959 174 T HN 0.284 nan 8.240 nan 0.000 0.525 175 S N 1.204 116.885 115.700 -0.032 0.000 2.447 175 S HA 0.110 4.580 4.470 -0.000 0.000 0.233 175 S C 1.726 176.267 174.600 -0.099 0.000 1.006 175 S CA 0.420 58.594 58.200 -0.043 0.000 0.957 175 S CB -0.241 62.952 63.200 -0.012 0.000 0.773 175 S HN 0.472 nan 8.310 nan 0.000 0.507 176 I N 0.763 121.231 120.570 -0.170 0.000 2.429 176 I HA 0.239 4.409 4.170 -0.000 0.000 0.247 176 I C 0.995 176.846 176.117 -0.443 0.000 1.099 176 I CA 0.609 61.725 61.300 -0.306 0.000 1.422 176 I CB -1.075 36.677 38.000 -0.413 0.000 1.112 176 I HN 0.187 nan 8.210 nan 0.000 0.430 177 A N 0.613 123.173 122.820 -0.433 0.000 2.577 177 A HA 0.624 4.944 4.320 -0.000 0.000 0.297 177 A C -1.031 176.469 177.584 -0.139 0.000 1.060 177 A CA -0.488 51.335 52.037 -0.357 0.000 0.697 177 A CB 0.902 19.524 19.000 -0.631 0.000 1.281 177 A HN 0.077 nan 8.150 nan 0.000 0.402 178 I N 3.806 124.311 120.570 -0.108 0.000 2.301 178 I HA 0.328 4.498 4.170 -0.000 0.000 0.292 178 I C -1.699 174.346 176.117 -0.119 0.000 1.046 178 I CA -1.625 59.625 61.300 -0.083 0.000 1.282 178 I CB 1.335 39.269 38.000 -0.110 0.000 1.409 178 I HN 0.494 nan 8.210 nan 0.000 0.484 179 P HA 0.101 nan 4.420 nan 0.000 0.272 179 P C 0.034 177.211 177.300 -0.205 0.000 1.240 179 P CA -0.366 62.535 63.100 -0.333 0.000 0.791 179 P CB 0.871 32.174 31.700 -0.663 0.000 0.978 180 R N -0.130 120.255 120.500 -0.191 0.000 2.156 180 R HA 0.242 4.582 4.340 -0.000 0.000 0.207 180 R C -0.092 176.146 176.300 -0.104 0.000 1.040 180 R CA 0.404 56.427 56.100 -0.129 0.000 1.013 180 R CB -0.064 30.171 30.300 -0.108 0.000 0.931 180 R HN 0.236 nan 8.270 nan 0.000 0.465 181 V N 1.614 121.445 119.914 -0.140 0.000 2.841 181 V HA 0.451 4.571 4.120 -0.000 0.000 0.310 181 V C -0.739 175.277 176.094 -0.131 0.000 1.090 181 V CA -0.859 61.380 62.300 -0.102 0.000 0.930 181 V CB 2.358 34.122 31.823 -0.097 0.000 1.014 181 V HN 0.117 nan 8.190 nan 0.000 0.425 182 I N 2.741 123.261 120.570 -0.083 0.000 2.436 182 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 182 I C -0.970 175.055 176.117 -0.152 0.000 1.010 182 I CA -0.530 60.745 61.300 -0.042 0.000 1.098 182 I CB 1.846 39.913 38.000 0.111 0.000 1.266 182 I HN 0.764 nan 8.210 nan 0.000 0.434 183 H N 5.479 124.357 119.070 -0.320 0.000 2.481 183 H HA 0.637 5.193 4.556 -0.000 0.000 0.333 183 H C -0.539 174.646 175.328 -0.238 0.000 1.066 183 H CA -0.262 55.587 56.048 -0.333 0.000 1.209 183 H CB 1.158 30.649 29.762 -0.451 0.000 1.445 183 H HN 0.654 nan 8.280 nan 0.000 0.488 184 S N 2.457 117.733 115.700 -0.707 0.000 2.998 184 S HA 0.249 4.719 4.470 -0.000 0.000 0.323 184 S C -0.485 173.885 174.600 -0.383 0.000 1.141 184 S CA -0.304 57.528 58.200 -0.614 0.000 0.873 184 S CB 1.263 63.854 63.200 -1.014 0.000 1.315 184 S HN 0.696 nan 8.310 nan 0.000 0.637 185 D N -1.376 118.962 120.400 -0.103 0.000 2.673 185 D HA 0.229 4.869 4.640 -0.000 0.000 0.278 185 D C 0.243 176.672 176.300 0.215 0.000 1.393 185 D CA -0.207 53.849 54.000 0.093 0.000 0.805 185 D CB -0.479 40.379 40.800 0.096 0.000 1.110 185 D HN 0.630 nan 8.370 nan 0.000 0.476 186 Q N -0.833 119.163 119.800 0.326 0.000 2.362 186 Q HA -0.123 4.217 4.340 -0.000 0.000 0.220 186 Q C 0.764 176.856 176.000 0.152 0.000 0.713 186 Q CA 0.824 56.706 55.803 0.133 0.000 1.345 186 Q CB -1.613 27.107 28.738 -0.029 0.000 1.570 186 Q HN 0.573 nan 8.270 nan 0.000 0.701 187 G N -0.198 108.778 108.800 0.294 0.000 2.474 187 G HA2 0.223 4.182 3.960 -0.000 0.000 0.233 187 G HA3 0.223 4.182 3.960 -0.000 0.000 0.233 187 G C 1.153 176.032 174.900 -0.034 0.000 1.278 187 G CA 0.272 45.450 45.100 0.130 0.000 0.861 187 G HN 0.420 nan 8.290 nan 0.000 0.567 188 A N 2.367 125.112 122.820 -0.125 0.000 1.954 188 A HA -0.114 4.206 4.320 -0.000 0.000 0.222 188 A C 2.828 180.262 177.584 -0.250 0.000 1.199 188 A CA 3.030 54.969 52.037 -0.164 0.000 0.657 188 A CB -0.890 18.006 19.000 -0.174 0.000 0.823 188 A HN 1.652 nan 8.150 nan 0.000 0.463 189 A N -1.635 120.898 122.820 -0.477 0.000 1.978 189 A HA 0.024 4.344 4.320 -0.000 0.000 0.220 189 A C 1.821 179.006 177.584 -0.663 0.000 1.170 189 A CA 1.758 53.390 52.037 -0.674 0.000 0.636 189 A CB -0.634 17.789 19.000 -0.961 0.000 0.810 189 A HN 0.568 nan 8.150 nan 0.000 0.448 190 F N -0.715 119.170 119.950 -0.109 0.000 2.505 190 F HA 0.082 4.609 4.527 -0.000 0.000 0.289 190 F C 2.281 178.235 175.800 0.256 0.000 1.101 190 F CA 1.249 59.260 58.000 0.018 0.000 1.446 190 F CB -0.779 38.336 39.000 0.192 0.000 1.123 190 F HN 0.040 nan 8.300 nan 0.000 0.564 191 T N -0.426 114.235 114.554 0.179 0.000 3.113 191 T HA -0.011 4.339 4.350 -0.000 0.000 0.256 191 T C 1.042 175.778 174.700 0.060 0.000 1.131 191 T CA 0.483 62.588 62.100 0.009 0.000 1.074 191 T CB -0.629 68.154 68.868 -0.142 0.000 0.944 191 T HN 0.225 nan 8.240 nan 0.000 0.516 192 S N 2.106 117.859 115.700 0.090 0.000 2.566 192 S HA 0.055 4.525 4.470 -0.000 0.000 0.280 192 S C 1.738 176.424 174.600 0.143 0.000 1.343 192 S CA -0.040 58.209 58.200 0.083 0.000 1.036 192 S CB 0.960 64.193 63.200 0.056 0.000 0.866 192 S HN 0.380 nan 8.310 nan 0.000 0.526 193 S N 1.929 117.685 115.700 0.094 0.000 2.428 193 S HA -0.107 4.363 4.470 -0.000 0.000 0.230 193 S C 1.609 176.283 174.600 0.124 0.000 1.014 193 S CA 1.125 59.382 58.200 0.095 0.000 0.957 193 S CB -1.361 61.873 63.200 0.057 0.000 0.784 193 S HN 0.821 nan 8.310 nan 0.000 0.499 194 T N 1.512 116.148 114.554 0.135 0.000 2.777 194 T HA 0.025 4.375 4.350 -0.000 0.000 0.266 194 T C 1.268 176.126 174.700 0.263 0.000 1.040 194 T CA 1.352 63.547 62.100 0.159 0.000 1.141 194 T CB -0.553 68.388 68.868 0.122 0.000 0.868 194 T HN 0.452 nan 8.240 nan 0.000 0.444 195 F N 2.234 122.262 119.950 0.129 0.000 2.146 195 F HA 0.126 4.653 4.527 -0.000 0.000 0.298 195 F C 2.493 178.466 175.800 0.287 0.000 1.096 195 F CA 0.547 58.672 58.000 0.208 0.000 1.275 195 F CB -0.864 38.238 39.000 0.171 0.000 1.008 195 F HN 0.139 nan 8.300 nan 0.000 0.480 196 A N -0.231 122.713 122.820 0.207 0.000 1.917 196 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 196 A C 2.219 179.818 177.584 0.025 0.000 1.182 196 A CA 2.064 54.154 52.037 0.087 0.000 0.633 196 A CB -1.043 18.029 19.000 0.121 0.000 0.819 196 A HN 0.541 nan 8.150 nan 0.000 0.448 197 E N -1.708 118.537 120.200 0.075 0.000 2.072 197 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 197 E C 1.743 178.369 176.600 0.044 0.000 0.985 197 E CA 1.200 57.632 56.400 0.052 0.000 0.801 197 E CB -0.273 29.473 29.700 0.077 0.000 0.750 197 E HN 0.785 nan 8.360 nan 0.000 0.452 198 W N 1.093 122.339 121.300 -0.090 0.000 2.333 198 W HA -0.218 4.442 4.660 -0.000 0.000 0.316 198 W C 2.154 178.560 176.519 -0.189 0.000 1.215 198 W CA 2.502 59.781 57.345 -0.111 0.000 1.278 198 W CB -0.579 28.838 29.460 -0.072 0.000 1.154 198 W HN 0.137 nan 8.180 nan 0.000 0.486 199 A N 1.390 124.081 122.820 -0.215 0.000 1.858 199 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 199 A C 1.991 179.361 177.584 -0.357 0.000 1.190 199 A CA 2.711 54.495 52.037 -0.423 0.000 0.617 199 A CB -1.279 17.538 19.000 -0.304 0.000 0.827 199 A HN 0.513 nan 8.150 nan 0.000 0.443 200 K N -0.186 120.087 120.400 -0.212 0.000 2.160 200 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 200 K C 1.556 178.051 176.600 -0.175 0.000 1.047 200 K CA 1.864 58.060 56.287 -0.151 0.000 0.930 200 K CB -0.337 32.113 32.500 -0.083 0.000 0.720 200 K HN 0.563 nan 8.250 nan 0.000 0.450 201 E N 0.280 120.346 120.200 -0.224 0.000 2.208 201 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 201 E C 1.707 178.140 176.600 -0.279 0.000 0.988 201 E CA 0.505 56.774 56.400 -0.219 0.000 0.828 201 E CB 0.206 29.785 29.700 -0.201 0.000 0.763 201 E HN 0.363 nan 8.360 nan 0.000 0.478 202 R N -0.496 119.751 120.500 -0.422 0.000 2.317 202 R HA 0.095 4.435 4.340 -0.000 0.000 0.208 202 R C 1.294 177.424 176.300 -0.284 0.000 0.914 202 R CA 0.721 56.572 56.100 -0.416 0.000 1.060 202 R CB 0.533 30.429 30.300 -0.673 0.000 1.015 202 R HN 0.235 nan 8.270 nan 0.000 0.498 203 G N 1.745 110.406 108.800 -0.232 0.000 2.159 203 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.256 203 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.256 203 G C 0.230 175.048 174.900 -0.138 0.000 0.977 203 G CA -0.001 45.007 45.100 -0.154 0.000 0.652 203 G HN 0.284 nan 8.290 nan 0.000 0.531 204 I N 1.231 121.684 120.570 -0.195 0.000 2.519 204 I HA 0.287 4.456 4.170 -0.000 0.000 0.287 204 I C 0.840 176.908 176.117 -0.082 0.000 1.047 204 I CA -0.711 60.500 61.300 -0.148 0.000 1.381 204 I CB 0.858 38.740 38.000 -0.198 0.000 1.417 204 I HN 0.118 nan 8.210 nan 0.000 0.540 205 H N 6.742 125.734 119.070 -0.129 0.000 2.458 205 H HA 0.492 5.048 4.556 -0.000 0.000 0.330 205 H C -1.132 174.118 175.328 -0.131 0.000 1.111 205 H CA -0.702 55.280 56.048 -0.110 0.000 1.245 205 H CB 1.387 31.092 29.762 -0.095 0.000 1.456 205 H HN 0.421 nan 8.280 nan 0.000 0.488 206 L N 4.538 125.443 121.223 -0.529 0.000 2.309 206 L HA 0.312 4.652 4.340 -0.000 0.000 0.282 206 L C 0.018 176.525 176.870 -0.606 0.000 1.036 206 L CA -0.505 54.039 54.840 -0.494 0.000 0.806 206 L CB 1.579 43.407 42.059 -0.385 0.000 1.220 206 L HN 0.689 nan 8.230 nan 0.000 0.429 207 E N 2.023 121.835 120.200 -0.647 0.000 2.317 207 E HA 0.694 5.044 4.350 -0.000 0.000 0.270 207 E C -1.641 174.496 176.600 -0.771 0.000 0.885 207 E CA -0.753 55.367 56.400 -0.466 0.000 0.760 207 E CB 2.083 31.763 29.700 -0.033 0.000 1.227 207 E HN 0.239 nan 8.360 nan 0.000 0.434 208 F N 0.548 120.503 119.950 0.008 0.000 2.577 208 F HA 0.523 5.050 4.527 -0.000 0.000 0.318 208 F C 0.469 176.270 175.800 0.002 0.000 1.065 208 F CA -0.924 57.027 58.000 -0.082 0.000 0.929 208 F CB 2.335 41.325 39.000 -0.017 0.000 1.237 208 F HN 0.550 nan 8.300 nan 0.000 0.468 223 K N 1.680 122.053 120.400 -0.044 0.000 2.148 223 K HA 0.084 4.403 4.320 -0.000 0.000 0.204 223 K C 1.049 177.615 176.600 -0.057 0.000 1.050 223 K CA 1.521 57.777 56.287 -0.053 0.000 0.942 223 K CB -0.209 32.244 32.500 -0.078 0.000 0.724 223 K HN 0.340 nan 8.250 nan 0.000 0.446 224 N N 0.445 119.108 118.700 -0.062 0.000 2.120 224 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 224 N C 1.762 177.265 175.510 -0.012 0.000 1.024 224 N CA 1.295 54.326 53.050 -0.032 0.000 0.852 224 N CB 0.005 38.497 38.487 0.008 0.000 1.003 224 N HN 0.022 nan 8.380 nan 0.000 0.424 225 S N 0.911 116.610 115.700 -0.002 0.000 2.370 225 S HA -0.159 4.311 4.470 -0.000 0.000 0.226 225 S C 1.216 175.805 174.600 -0.018 0.000 1.033 225 S CA 1.508 59.709 58.200 0.002 0.000 1.011 225 S CB -0.389 62.818 63.200 0.011 0.000 0.852 225 S HN 0.374 nan 8.310 nan 0.000 0.457 226 D N 1.122 121.504 120.400 -0.031 0.000 2.117 226 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 226 D C 1.943 178.196 176.300 -0.077 0.000 0.987 226 D CA 0.981 54.951 54.000 -0.050 0.000 0.829 226 D CB -0.135 40.634 40.800 -0.051 0.000 0.961 226 D HN 0.214 nan 8.370 nan 0.000 0.460 227 M N 0.698 120.248 119.600 -0.084 0.000 2.156 227 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 227 M C 1.484 177.730 176.300 -0.090 0.000 1.067 227 M CA 1.561 56.792 55.300 -0.115 0.000 1.131 227 M CB -0.097 32.435 32.600 -0.112 0.000 1.368 227 M HN -0.129 nan 8.290 nan 0.000 0.416 228 K N -0.220 120.148 120.400 -0.053 0.000 2.097 228 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 228 K C 2.174 178.748 176.600 -0.045 0.000 1.050 228 K CA 1.526 57.792 56.287 -0.034 0.000 0.938 228 K CB -0.265 32.237 32.500 0.004 0.000 0.718 228 K HN 0.370 nan 8.250 nan 0.000 0.442 229 R N 1.375 121.850 120.500 -0.043 0.000 2.073 229 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 229 R C 2.304 178.563 176.300 -0.067 0.000 1.134 229 R CA 1.050 57.122 56.100 -0.047 0.000 0.952 229 R CB -0.301 29.977 30.300 -0.037 0.000 0.850 229 R HN 0.159 nan 8.270 nan 0.000 0.433 230 L N 0.996 122.169 121.223 -0.083 0.000 2.017 230 L HA -0.163 4.176 4.340 -0.000 0.000 0.208 230 L C 2.139 178.947 176.870 -0.104 0.000 1.073 230 L CA 1.606 56.386 54.840 -0.099 0.000 0.745 230 L CB -0.705 41.276 42.059 -0.130 0.000 0.894 230 L HN 0.395 nan 8.230 nan 0.000 0.432 231 L N 0.169 121.326 121.223 -0.109 0.000 2.012 231 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 231 L C 2.476 179.267 176.870 -0.132 0.000 1.073 231 L CA 2.447 57.218 54.840 -0.116 0.000 0.748 231 L CB -1.025 40.970 42.059 -0.107 0.000 0.891 231 L HN 0.230 nan 8.230 nan 0.000 0.431 232 T N -0.444 114.035 114.554 -0.124 0.000 2.665 232 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 232 T C 1.923 176.538 174.700 -0.141 0.000 1.035 232 T CA 1.934 63.944 62.100 -0.149 0.000 1.151 232 T CB -0.230 68.574 68.868 -0.107 0.000 0.862 232 T HN 0.319 nan 8.240 nan 0.000 0.438 233 K N 0.488 120.827 120.400 -0.102 0.000 2.103 233 K HA 0.025 4.345 4.320 -0.000 0.000 0.207 233 K C 2.273 178.825 176.600 -0.081 0.000 1.048 233 K CA 0.972 57.209 56.287 -0.082 0.000 0.930 233 K CB -0.319 32.142 32.500 -0.064 0.000 0.716 233 K HN 0.293 nan 8.250 nan 0.000 0.444 234 L N 0.659 121.828 121.223 -0.089 0.000 2.056 234 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 234 L C 2.238 179.068 176.870 -0.067 0.000 1.078 234 L CA 1.089 55.886 54.840 -0.072 0.000 0.749 234 L CB -0.311 41.702 42.059 -0.077 0.000 0.901 234 L HN 0.209 nan 8.230 nan 0.000 0.433 235 L N -1.401 119.742 121.223 -0.133 0.000 2.095 235 L HA -0.134 4.206 4.340 -0.000 0.000 0.204 235 L C 2.516 179.264 176.870 -0.203 0.000 1.080 235 L CA 0.552 55.270 54.840 -0.203 0.000 0.759 235 L CB -0.501 41.263 42.059 -0.491 0.000 0.914 235 L HN 0.019 nan 8.230 nan 0.000 0.439 236 V N 0.659 120.450 119.914 -0.205 0.000 2.392 236 V HA -0.233 3.887 4.120 -0.000 0.000 0.249 236 V C 2.629 178.713 176.094 -0.017 0.000 1.059 236 V CA 2.011 64.244 62.300 -0.112 0.000 1.051 236 V CB -1.286 30.474 31.823 -0.106 0.000 0.658 236 V HN 0.597 nan 8.190 nan 0.000 0.455 237 G N 0.803 109.592 108.800 -0.019 0.000 2.479 237 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 237 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 237 G C 0.971 175.899 174.900 0.047 0.000 1.115 237 G CA 0.324 45.429 45.100 0.009 0.000 0.757 237 G HN 0.528 nan 8.290 nan 0.000 0.560 238 R N 0.321 120.877 120.500 0.093 0.000 2.724 238 R HA 0.202 4.542 4.340 -0.000 0.000 0.284 238 R C -2.226 174.228 176.300 0.257 0.000 1.481 238 R CA -1.654 54.531 56.100 0.143 0.000 1.652 238 R CB 1.337 31.723 30.300 0.143 0.000 1.175 238 R HN 0.187 nan 8.270 nan 0.000 0.613 239 P HA -0.135 nan 4.420 nan 0.000 0.219 239 P C 1.140 178.602 177.300 0.271 0.000 1.150 239 P CA 1.457 64.734 63.100 0.294 0.000 0.814 239 P CB 0.282 32.072 31.700 0.150 0.000 0.787 240 T N -3.824 110.807 114.554 0.127 0.000 3.031 240 T HA 0.144 4.494 4.350 -0.000 0.000 0.254 240 T C 1.730 176.401 174.700 -0.049 0.000 1.060 240 T CA 0.654 62.769 62.100 0.026 0.000 1.135 240 T CB -0.209 68.671 68.868 0.020 0.000 0.896 240 T HN -0.115 nan 8.240 nan 0.000 0.472 241 K N 0.533 120.939 120.400 0.009 0.000 2.373 241 K HA 0.289 4.609 4.320 -0.000 0.000 0.202 241 K C 1.436 178.047 176.600 0.018 0.000 1.025 241 K CA -0.526 55.756 56.287 -0.008 0.000 1.115 241 K CB -0.317 32.197 32.500 0.023 0.000 0.858 241 K HN 0.701 nan 8.250 nan 0.000 0.525 242 W N -0.240 121.092 121.300 0.053 0.000 2.425 242 W HA -0.187 4.473 4.660 -0.000 0.000 0.277 242 W C 1.164 177.702 176.519 0.031 0.000 1.231 242 W CA 0.255 57.616 57.345 0.028 0.000 1.248 242 W CB -0.800 28.674 29.460 0.024 0.000 1.117 242 W HN 0.120 nan 8.180 nan 0.000 0.568 243 Y N 3.014 122.944 120.300 -0.616 0.000 2.200 243 Y HA -0.197 4.353 4.550 -0.000 0.000 0.290 243 Y C 2.106 177.882 175.900 -0.206 0.000 1.137 243 Y CA 2.329 60.091 58.100 -0.563 0.000 1.163 243 Y CB -0.788 37.205 38.460 -0.778 0.000 0.988 243 Y HN -0.192 nan 8.280 nan 0.000 0.518 244 D N 0.159 120.406 120.400 -0.254 0.000 2.310 244 D HA -0.089 4.551 4.640 -0.000 0.000 0.212 244 D C 1.739 177.931 176.300 -0.179 0.000 0.965 244 D CA 1.125 54.981 54.000 -0.239 0.000 0.879 244 D CB 0.079 40.839 40.800 -0.067 0.000 0.921 244 D HN 0.441 nan 8.370 nan 0.000 0.510 245 L N 0.315 121.479 121.223 -0.097 0.000 2.585 245 L HA 0.113 4.453 4.340 -0.000 0.000 0.226 245 L C 2.285 179.130 176.870 -0.042 0.000 1.113 245 L CA -0.125 54.690 54.840 -0.042 0.000 0.876 245 L CB 0.309 42.381 42.059 0.021 0.000 1.072 245 L HN -0.008 nan 8.230 nan 0.000 0.468 246 L N 1.225 122.413 121.223 -0.057 0.000 1.990 246 L HA -0.188 4.152 4.340 -0.000 0.000 0.213 246 L C -0.245 176.575 176.870 -0.083 0.000 1.072 246 L CA 2.258 57.080 54.840 -0.030 0.000 0.755 246 L CB -1.161 40.879 42.059 -0.033 0.000 0.889 246 L HN 0.218 nan 8.230 nan 0.000 0.432 247 P HA -0.134 nan 4.420 nan 0.000 0.219 247 P C 1.847 179.101 177.300 -0.076 0.000 1.146 247 P CA 1.033 64.077 63.100 -0.093 0.000 0.808 247 P CB 0.101 31.745 31.700 -0.093 0.000 0.779 248 V N -0.874 118.994 119.914 -0.077 0.000 2.453 248 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 248 V C 2.415 178.455 176.094 -0.090 0.000 1.048 248 V CA 1.458 63.712 62.300 -0.077 0.000 1.049 248 V CB -1.073 30.710 31.823 -0.065 0.000 0.672 248 V HN -0.030 nan 8.190 nan 0.000 0.457 249 V N 0.026 119.892 119.914 -0.081 0.000 2.287 249 V HA -0.374 3.746 4.120 -0.000 0.000 0.248 249 V C 2.438 178.454 176.094 -0.131 0.000 1.053 249 V CA 2.576 64.819 62.300 -0.095 0.000 1.027 249 V CB -0.702 31.079 31.823 -0.071 0.000 0.646 249 V HN 0.631 nan 8.190 nan 0.000 0.447 250 Q N -0.669 119.050 119.800 -0.135 0.000 2.050 250 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 250 Q C 2.385 178.259 176.000 -0.210 0.000 0.980 250 Q CA 1.724 57.412 55.803 -0.192 0.000 0.840 250 Q CB -0.177 28.454 28.738 -0.178 0.000 0.898 250 Q HN 0.572 nan 8.270 nan 0.000 0.424 251 L N 0.375 121.513 121.223 -0.141 0.000 1.989 251 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 251 L C 2.353 179.118 176.870 -0.174 0.000 1.071 251 L CA 2.071 56.838 54.840 -0.122 0.000 0.749 251 L CB -1.101 40.901 42.059 -0.095 0.000 0.890 251 L HN 0.428 nan 8.230 nan 0.000 0.431 252 A N -0.271 122.448 122.820 -0.169 0.000 1.883 252 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 252 A C 2.209 179.702 177.584 -0.152 0.000 1.186 252 A CA 2.173 54.112 52.037 -0.163 0.000 0.624 252 A CB -0.501 18.417 19.000 -0.137 0.000 0.822 252 A HN 0.523 nan 8.150 nan 0.000 0.444 253 M N -0.417 119.078 119.600 -0.174 0.000 2.086 253 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 253 M C 1.621 177.822 176.300 -0.164 0.000 1.067 253 M CA 1.465 56.655 55.300 -0.184 0.000 1.116 253 M CB -0.501 31.965 32.600 -0.223 0.000 1.348 253 M HN 0.360 nan 8.290 nan 0.000 0.407 254 N N 0.448 119.001 118.700 -0.245 0.000 2.453 254 N HA -0.058 4.682 4.740 -0.000 0.000 0.183 254 N C 0.323 175.838 175.510 0.008 0.000 1.041 254 N CA 0.826 53.731 53.050 -0.241 0.000 0.900 254 N CB -0.300 37.835 38.487 -0.587 0.000 0.961 254 N HN 0.401 nan 8.380 nan 0.000 0.443 255 N N 0.236 118.914 118.700 -0.037 0.000 2.389 255 N HA 0.091 4.831 4.740 -0.000 0.000 0.260 255 N C -0.685 174.826 175.510 0.003 0.000 1.191 255 N CA 0.145 53.186 53.050 -0.015 0.000 0.885 255 N CB 0.904 39.274 38.487 -0.194 0.000 1.162 255 N HN -0.059 nan 8.380 nan 0.000 0.512 256 T N 0.388 114.975 114.554 0.055 0.000 2.807 256 T HA 0.163 4.512 4.350 -0.000 0.000 0.279 256 T C -0.421 174.405 174.700 0.209 0.000 0.993 256 T CA -0.434 61.734 62.100 0.113 0.000 0.970 256 T CB 1.509 70.420 68.868 0.070 0.000 0.950 256 T HN 0.132 nan 8.240 nan 0.000 0.441 257 Y N 3.071 123.423 120.300 0.086 0.000 2.721 257 Y HA 0.190 4.740 4.550 -0.000 0.000 0.329 257 Y C 0.680 176.569 175.900 -0.018 0.000 1.211 257 Y CA 0.363 58.487 58.100 0.039 0.000 1.512 257 Y CB 0.416 38.885 38.460 0.015 0.000 1.249 257 Y HN 0.547 nan 8.280 nan 0.000 0.549 258 S N 8.817 124.085 115.700 -0.719 0.000 2.461 258 S HA 0.318 4.788 4.470 -0.000 0.000 0.322 258 S C -1.528 172.365 174.600 -1.178 0.000 1.063 258 S CA -1.762 55.769 58.200 -1.116 0.000 1.120 258 S CB 0.910 63.619 63.200 -0.819 0.000 0.968 258 S HN 0.679 nan 8.310 nan 0.000 0.467 259 P HA -0.099 nan 4.420 nan 0.000 0.219 259 P C 1.426 178.490 177.300 -0.394 0.000 1.146 259 P CA 0.779 63.548 63.100 -0.552 0.000 0.808 259 P CB 0.059 31.651 31.700 -0.180 0.000 0.779 260 V N -0.260 119.402 119.914 -0.420 0.000 2.283 260 V HA -0.165 3.955 4.120 -0.000 0.000 0.243 260 V C 2.570 178.527 176.094 -0.227 0.000 1.039 260 V CA 1.417 63.558 62.300 -0.264 0.000 1.016 260 V CB -1.114 30.573 31.823 -0.228 0.000 0.650 260 V HN -0.007 nan 8.190 nan 0.000 0.449 261 L N -0.687 120.368 121.223 -0.280 0.000 2.156 261 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 261 L C 1.695 178.510 176.870 -0.091 0.000 1.095 261 L CA 1.406 56.164 54.840 -0.138 0.000 0.770 261 L CB -0.765 41.232 42.059 -0.103 0.000 0.914 261 L HN 0.356 nan 8.230 nan 0.000 0.439 262 K N -2.590 117.617 120.400 -0.322 0.000 3.533 262 K HA -0.208 4.112 4.320 -0.000 0.000 0.289 262 K C -0.617 175.591 176.600 -0.653 0.000 1.317 262 K CA 0.936 56.972 56.287 -0.419 0.000 0.967 262 K CB -1.571 30.736 32.500 -0.322 0.000 1.323 262 K HN 0.306 nan 8.250 nan 0.000 0.477 263 Y N -0.395 119.860 120.300 -0.076 0.000 2.728 263 Y HA 0.338 4.888 4.550 -0.000 0.000 0.330 263 Y C 0.757 176.663 175.900 0.012 0.000 1.234 263 Y CA -0.466 57.674 58.100 0.067 0.000 1.070 263 Y CB 0.862 39.367 38.460 0.074 0.000 1.300 263 Y HN -0.003 nan 8.280 nan 0.000 0.467 264 T N -1.883 112.851 114.554 0.300 0.000 2.909 264 T HA 0.274 4.624 4.350 -0.000 0.000 0.289 264 T C -2.358 172.482 174.700 0.235 0.000 1.005 264 T CA -1.922 60.311 62.100 0.222 0.000 1.084 264 T CB 1.544 70.564 68.868 0.254 0.000 0.975 264 T HN 0.253 nan 8.240 nan 0.000 0.509 265 P HA -0.133 nan 4.420 nan 0.000 0.216 265 P C 1.227 178.790 177.300 0.437 0.000 1.150 265 P CA 1.270 64.513 63.100 0.237 0.000 0.843 265 P CB -0.094 31.682 31.700 0.126 0.000 0.787 266 H N -0.125 119.207 119.070 0.437 0.000 2.267 266 H HA -0.151 4.405 4.556 -0.000 0.000 0.297 266 H C 2.104 177.681 175.328 0.414 0.000 1.080 266 H CA 1.953 58.352 56.048 0.585 0.000 1.278 266 H CB -0.439 29.611 29.762 0.481 0.000 1.365 266 H HN 0.072 nan 8.280 nan 0.000 0.489 267 Q N -0.189 119.880 119.800 0.448 0.000 2.133 267 Q HA -0.201 4.139 4.340 -0.000 0.000 0.208 267 Q C 2.412 178.478 176.000 0.110 0.000 0.991 267 Q CA 1.866 57.836 55.803 0.279 0.000 0.867 267 Q CB -0.138 28.762 28.738 0.269 0.000 0.911 267 Q HN 0.542 nan 8.270 nan 0.000 0.417 268 L N -0.264 121.009 121.223 0.083 0.000 2.313 268 L HA -0.114 4.226 4.340 -0.000 0.000 0.214 268 L C 2.098 178.909 176.870 -0.100 0.000 1.119 268 L CA 0.154 54.976 54.840 -0.031 0.000 0.809 268 L CB -0.108 41.950 42.059 -0.002 0.000 0.933 268 L HN 0.239 nan 8.230 nan 0.000 0.449 269 L N -1.365 119.772 121.223 -0.144 0.000 2.253 269 L HA 0.069 4.409 4.340 -0.000 0.000 0.205 269 L C 1.558 178.097 176.870 -0.552 0.000 1.078 269 L CA 1.620 56.193 54.840 -0.446 0.000 0.805 269 L CB -0.050 41.529 42.059 -0.799 0.000 0.963 269 L HN 0.002 nan 8.230 nan 0.000 0.459 270 F N 0.100 119.904 119.950 -0.244 0.000 2.678 270 F HA 0.579 5.106 4.527 -0.000 0.000 0.305 270 F C 0.951 176.710 175.800 -0.069 0.000 1.090 270 F CA 0.226 58.120 58.000 -0.176 0.000 1.272 270 F CB 0.220 39.056 39.000 -0.274 0.000 1.060 270 F HN 0.074 nan 8.300 nan 0.000 0.576 271 G N 0.707 109.548 108.800 0.069 0.000 3.067 271 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.686 271 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.686 271 G C 0.432 175.368 174.900 0.061 0.000 1.119 271 G CA -0.684 44.440 45.100 0.039 0.000 0.790 271 G HN 0.159 nan 8.290 nan 0.000 0.605 272 I N 0.547 121.112 120.570 -0.009 0.000 2.208 272 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 272 I C 2.093 178.253 176.117 0.072 0.000 1.097 272 I CA 2.002 63.304 61.300 0.003 0.000 1.363 272 I CB 0.019 37.935 38.000 -0.141 0.000 1.051 272 I HN 0.566 nan 8.210 nan 0.000 0.413 273 D N -0.003 120.429 120.400 0.053 0.000 2.368 273 D HA 0.075 4.715 4.640 -0.000 0.000 0.218 273 D C 0.432 176.768 176.300 0.061 0.000 1.112 273 D CA 0.068 54.105 54.000 0.062 0.000 0.834 273 D CB 0.218 41.046 40.800 0.046 0.000 0.953 273 D HN 0.010 nan 8.370 nan 0.000 0.505 274 S N 0.114 115.859 115.700 0.075 0.000 2.563 274 S HA -0.030 4.439 4.470 -0.000 0.000 0.284 274 S C 0.308 174.943 174.600 0.058 0.000 1.331 274 S CA -0.310 57.934 58.200 0.073 0.000 1.047 274 S CB 0.367 63.632 63.200 0.109 0.000 0.859 274 S HN 0.298 nan 8.310 nan 0.000 0.514 275 N N 2.055 120.772 118.700 0.029 0.000 2.416 275 N HA 0.051 4.791 4.740 -0.000 0.000 0.265 275 N C 0.243 175.724 175.510 -0.048 0.000 1.195 275 N CA -0.297 52.753 53.050 -0.000 0.000 0.943 275 N CB 0.396 38.878 38.487 -0.008 0.000 1.115 275 N HN 0.630 nan 8.380 nan 0.000 0.481 276 T N 1.302 115.812 114.554 -0.073 0.000 2.868 276 T HA 0.215 4.565 4.350 -0.000 0.000 0.292 276 T C -1.807 172.619 174.700 -0.457 0.000 1.028 276 T CA -1.436 60.515 62.100 -0.248 0.000 1.059 276 T CB 1.210 69.984 68.868 -0.156 0.000 0.991 276 T HN 0.302 nan 8.240 nan 0.000 0.531 277 P HA 0.199 nan 4.420 nan 0.000 0.251 277 P C -0.782 176.107 177.300 -0.684 0.000 1.251 277 P CA 0.331 62.966 63.100 -0.776 0.000 0.763 277 P CB -0.451 30.754 31.700 -0.825 0.000 1.067 278 F N -1.505 118.399 119.950 -0.075 0.000 2.449 278 F HA 0.533 5.060 4.527 -0.000 0.000 0.342 278 F C 1.429 177.206 175.800 -0.040 0.000 1.127 278 F CA -1.240 56.721 58.000 -0.065 0.000 0.975 278 F CB 1.265 40.213 39.000 -0.088 0.000 1.146 278 F HN -0.245 nan 8.300 nan 0.000 0.444 279 A N 2.122 125.024 122.820 0.137 0.000 1.930 279 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 279 A C 0.926 178.554 177.584 0.073 0.000 1.175 279 A CA 1.277 53.358 52.037 0.074 0.000 0.627 279 A CB -0.189 18.840 19.000 0.048 0.000 0.815 279 A HN 0.617 nan 8.150 nan 0.000 0.443 280 N N 0.007 118.755 118.700 0.079 0.000 2.682 280 N HA 0.159 4.899 4.740 -0.000 0.000 0.252 280 N C 0.287 175.806 175.510 0.014 0.000 1.081 280 N CA -0.335 52.737 53.050 0.037 0.000 0.844 280 N CB 0.796 39.290 38.487 0.013 0.000 1.167 280 N HN 0.211 nan 8.380 nan 0.000 0.523 281 Q N 0.537 120.354 119.800 0.030 0.000 2.308 281 Q HA -0.145 4.195 4.340 -0.000 0.000 0.209 281 Q C -0.001 175.955 176.000 -0.073 0.000 0.985 281 Q CA 1.396 57.195 55.803 -0.008 0.000 0.881 281 Q CB 0.286 29.049 28.738 0.041 0.000 0.917 281 Q HN 0.578 nan 8.270 nan 0.000 0.443 282 D N -1.148 119.221 120.400 -0.051 0.000 2.327 282 D HA -0.050 4.590 4.640 -0.000 0.000 0.205 282 D C 1.685 177.940 176.300 -0.075 0.000 0.989 282 D CA 1.181 55.146 54.000 -0.059 0.000 0.873 282 D CB 0.333 41.112 40.800 -0.035 0.000 0.955 282 D HN 0.337 nan 8.370 nan 0.000 0.515 283 T N -2.183 112.327 114.554 -0.074 0.000 3.044 283 T HA 0.110 4.460 4.350 -0.000 0.000 0.250 283 T C 1.342 175.967 174.700 -0.126 0.000 1.081 283 T CA -0.152 61.901 62.100 -0.079 0.000 1.040 283 T CB -0.091 68.749 68.868 -0.047 0.000 0.962 283 T HN 0.135 nan 8.240 nan 0.000 0.506 284 L N 1.516 122.623 121.223 -0.193 0.000 3.970 284 L HA -0.240 4.100 4.340 -0.000 0.000 0.425 284 L C -0.433 176.347 176.870 -0.149 0.000 1.162 284 L CA 0.794 55.425 54.840 -0.349 0.000 0.968 284 L CB -1.956 39.796 42.059 -0.511 0.000 1.896 284 L HN 0.405 nan 8.230 nan 0.000 1.006 285 D N -1.808 118.565 120.400 -0.044 0.000 2.870 285 D HA -0.173 4.467 4.640 -0.000 0.000 0.228 285 D C -0.139 176.154 176.300 -0.012 0.000 1.147 285 D CA 0.757 54.762 54.000 0.008 0.000 0.757 285 D CB -0.714 40.130 40.800 0.073 0.000 1.091 285 D HN 0.121 nan 8.370 nan 0.000 0.429 286 L N 0.725 121.923 121.223 -0.041 0.000 2.276 286 L HA 0.301 4.641 4.340 -0.000 0.000 0.286 286 L C 1.878 178.731 176.870 -0.027 0.000 1.061 286 L CA 0.378 55.195 54.840 -0.039 0.000 0.807 286 L CB 1.285 43.308 42.059 -0.060 0.000 1.177 286 L HN -0.038 nan 8.230 nan 0.000 0.429 287 T N 1.249 115.792 114.554 -0.018 0.000 3.033 287 T HA 0.166 4.516 4.350 -0.000 0.000 0.248 287 T C 0.983 175.674 174.700 -0.014 0.000 1.040 287 T CA 0.096 62.188 62.100 -0.013 0.000 1.133 287 T CB 0.018 68.882 68.868 -0.007 0.000 0.895 287 T HN 0.277 nan 8.240 nan 0.000 0.465 288 R N 1.870 122.360 120.500 -0.016 0.000 2.390 288 R HA 0.264 4.604 4.340 -0.000 0.000 0.291 288 R C 1.470 177.761 176.300 -0.016 0.000 1.070 288 R CA -0.222 55.870 56.100 -0.014 0.000 1.014 288 R CB 0.779 31.071 30.300 -0.013 0.000 1.007 288 R HN 0.215 nan 8.270 nan 0.000 0.466 289 E N 3.110 123.303 120.200 -0.012 0.000 2.086 289 E HA -0.331 4.019 4.350 -0.000 0.000 0.200 289 E C 1.229 177.820 176.600 -0.014 0.000 1.012 289 E CA 2.429 58.822 56.400 -0.012 0.000 0.812 289 E CB 0.081 29.775 29.700 -0.009 0.000 0.743 289 E HN 0.753 nan 8.360 nan 0.000 0.453 290 E N -0.213 119.980 120.200 -0.011 0.000 2.268 290 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 290 E C 1.852 178.442 176.600 -0.016 0.000 0.995 290 E CA 1.272 57.667 56.400 -0.010 0.000 0.836 290 E CB -0.162 29.536 29.700 -0.003 0.000 0.763 290 E HN 0.473 nan 8.360 nan 0.000 0.491 291 E N 0.338 120.524 120.200 -0.022 0.000 2.086 291 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 291 E C 2.011 178.587 176.600 -0.040 0.000 0.975 291 E CA 0.273 56.654 56.400 -0.033 0.000 0.813 291 E CB 0.106 29.785 29.700 -0.035 0.000 0.768 291 E HN 0.188 nan 8.360 nan 0.000 0.457 292 L N 1.190 122.391 121.223 -0.036 0.000 2.083 292 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 292 L C 2.278 179.126 176.870 -0.036 0.000 1.083 292 L CA 1.523 56.340 54.840 -0.039 0.000 0.752 292 L CB -1.227 40.813 42.059 -0.032 0.000 0.899 292 L HN 0.054 nan 8.230 nan 0.000 0.433 293 S N -0.239 115.444 115.700 -0.029 0.000 2.368 293 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 293 S C 2.086 176.666 174.600 -0.032 0.000 1.030 293 S CA 0.860 59.045 58.200 -0.026 0.000 0.999 293 S CB -0.249 62.941 63.200 -0.018 0.000 0.844 293 S HN 0.326 nan 8.310 nan 0.000 0.459 294 L N 0.663 121.865 121.223 -0.035 0.000 2.012 294 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 294 L C 2.438 179.273 176.870 -0.059 0.000 1.073 294 L CA 1.064 55.877 54.840 -0.045 0.000 0.748 294 L CB -0.485 41.547 42.059 -0.044 0.000 0.891 294 L HN 0.294 nan 8.230 nan 0.000 0.431 295 L N -0.519 120.666 121.223 -0.064 0.000 1.970 295 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 295 L C 2.647 179.482 176.870 -0.059 0.000 1.071 295 L CA 1.827 56.622 54.840 -0.074 0.000 0.751 295 L CB -0.848 41.161 42.059 -0.082 0.000 0.889 295 L HN 0.266 nan 8.230 nan 0.000 0.432 296 Q N -0.029 119.744 119.800 -0.045 0.000 2.096 296 Q HA -0.319 4.021 4.340 -0.000 0.000 0.208 296 Q C 2.295 178.278 176.000 -0.029 0.000 0.993 296 Q CA 2.484 58.268 55.803 -0.031 0.000 0.862 296 Q CB -0.289 28.434 28.738 -0.025 0.000 0.915 296 Q HN 0.736 nan 8.270 nan 0.000 0.416 297 E N -0.650 119.528 120.200 -0.038 0.000 2.107 297 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 297 E C 2.183 178.745 176.600 -0.064 0.000 0.982 297 E CA 0.649 57.024 56.400 -0.042 0.000 0.809 297 E CB -0.017 29.657 29.700 -0.042 0.000 0.756 297 E HN 0.383 nan 8.360 nan 0.000 0.459 298 I N 0.308 120.829 120.570 -0.080 0.000 2.202 298 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 298 I C 2.618 178.664 176.117 -0.118 0.000 1.091 298 I CA 0.879 62.108 61.300 -0.118 0.000 1.368 298 I CB -0.292 37.633 38.000 -0.125 0.000 1.058 298 I HN 0.046 nan 8.210 nan 0.000 0.410 299 R N 0.418 120.877 120.500 -0.069 0.000 2.117 299 R HA -0.186 4.154 4.340 -0.000 0.000 0.243 299 R C 2.316 178.627 176.300 0.017 0.000 1.143 299 R CA 2.176 58.264 56.100 -0.020 0.000 0.968 299 R CB -0.482 29.819 30.300 0.001 0.000 0.863 299 R HN 0.542 nan 8.270 nan 0.000 0.444 300 T N -3.188 111.375 114.554 0.015 0.000 3.067 300 T HA 0.014 4.364 4.350 -0.000 0.000 0.257 300 T C 1.626 176.355 174.700 0.048 0.000 1.105 300 T CA 0.915 63.074 62.100 0.099 0.000 1.104 300 T CB 0.276 69.186 68.868 0.071 0.000 0.925 300 T HN 0.227 nan 8.240 nan 0.000 0.498 301 S N -0.481 115.155 115.700 -0.108 0.000 2.632 301 S HA 0.354 4.824 4.470 -0.000 0.000 0.237 301 S C 1.623 176.041 174.600 -0.304 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