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 3b44_1_A DATA FIRST_RESID 91 DATA SEQUENCE ERAGPVTWVM MIACVVVFIA MQILGDQEVM LWLAWPFDPT LKFEFARYFT DATA SEQUENCE HALMHFSLMH ILFNLLWWWY LGGAVEKRLG SGKLIVITLI SALLSGYVQQ DATA SEQUENCE KFSGPWFGGL SGVVYALMGY VWLRGERDPQ SGIYLQRGLI IFALIWIVAG DATA SEQUENCE WFDLFGMSMA NGAHIAGLAV GLAMAFVDSL 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 91 E HA 0.000 nan 4.350 nan 0.000 0.291 91 E C 0.000 176.603 176.600 0.005 0.000 1.382 91 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 91 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 92 R N 0.855 121.357 120.500 0.004 0.000 2.888 92 R HA 0.936 5.276 4.340 -0.000 0.000 0.266 92 R C 0.376 176.708 176.300 0.053 0.000 1.020 92 R CA -0.259 55.856 56.100 0.025 0.000 0.963 92 R CB 2.057 32.327 30.300 -0.050 0.000 1.197 92 R HN 1.121 nan 8.270 nan 0.000 0.481 93 A N 1.269 124.173 122.820 0.140 0.000 2.540 93 A HA 0.373 4.693 4.320 -0.000 0.000 0.239 93 A C 0.686 178.341 177.584 0.119 0.000 1.061 93 A CA 0.404 52.557 52.037 0.194 0.000 0.758 93 A CB -0.212 19.018 19.000 0.383 0.000 0.991 93 A HN 0.856 nan 8.150 nan 0.000 0.502 94 G N 1.660 110.527 108.800 0.112 0.000 2.683 94 G HA2 0.387 4.347 3.960 -0.000 0.000 0.260 94 G HA3 0.387 4.347 3.960 -0.000 0.000 0.260 94 G C -0.847 174.164 174.900 0.186 0.000 1.238 94 G CA -0.265 44.895 45.100 0.101 0.000 0.934 94 G HN 0.538 nan 8.290 nan 0.000 0.534 95 P HA -0.122 nan 4.420 nan 0.000 0.215 95 P C 1.974 179.434 177.300 0.266 0.000 1.157 95 P CA 1.137 64.379 63.100 0.237 0.000 0.868 95 P CB 0.019 31.812 31.700 0.155 0.000 0.788 96 V N 0.438 120.482 119.914 0.217 0.000 2.307 96 V HA -0.188 3.931 4.120 -0.000 0.000 0.245 96 V C 2.726 179.076 176.094 0.427 0.000 1.045 96 V CA 2.628 65.085 62.300 0.261 0.000 1.024 96 V CB -1.994 29.958 31.823 0.216 0.000 0.651 96 V HN 0.177 nan 8.190 nan 0.000 0.449 97 T N -0.665 114.113 114.554 0.374 0.000 2.684 97 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 97 T C 1.533 176.624 174.700 0.650 0.000 1.036 97 T CA 1.944 64.341 62.100 0.496 0.000 1.148 97 T CB -0.358 68.621 68.868 0.184 0.000 0.863 97 T HN 0.746 nan 8.240 nan 0.000 0.436 98 W N 1.684 123.134 121.300 0.250 0.000 2.378 98 W HA -0.166 4.494 4.660 -0.000 0.000 0.313 98 W C 1.851 178.440 176.519 0.118 0.000 1.197 98 W CA 0.675 58.111 57.345 0.152 0.000 1.304 98 W CB -0.465 29.050 29.460 0.091 0.000 1.148 98 W HN 0.028 nan 8.180 nan 0.000 0.494 99 V N 1.949 121.857 119.914 -0.010 0.000 2.392 99 V HA -0.363 3.757 4.120 -0.000 0.000 0.249 99 V C 2.340 178.321 176.094 -0.189 0.000 1.059 99 V CA 2.310 64.481 62.300 -0.214 0.000 1.051 99 V CB -1.042 30.764 31.823 -0.027 0.000 0.658 99 V HN 0.252 nan 8.190 nan 0.000 0.455 100 M N -0.335 119.239 119.600 -0.042 0.000 2.117 100 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 100 M C 2.037 178.161 176.300 -0.293 0.000 1.065 100 M CA 2.000 57.178 55.300 -0.204 0.000 1.114 100 M CB -0.524 31.839 32.600 -0.395 0.000 1.361 100 M HN 0.223 nan 8.290 nan 0.000 0.408 101 M N -0.933 118.552 119.600 -0.193 0.000 2.086 101 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 101 M C 2.294 178.398 176.300 -0.327 0.000 1.067 101 M CA 1.808 56.975 55.300 -0.221 0.000 1.116 101 M CB -0.630 31.927 32.600 -0.071 0.000 1.348 101 M HN 0.401 nan 8.290 nan 0.000 0.407 102 I N 0.116 120.382 120.570 -0.507 0.000 2.286 102 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 102 I C 2.447 178.379 176.117 -0.308 0.000 1.115 102 I CA 1.269 62.259 61.300 -0.517 0.000 1.392 102 I CB -0.076 37.438 38.000 -0.810 0.000 1.065 102 I HN 0.238 nan 8.210 nan 0.000 0.418 103 A N -0.291 122.368 122.820 -0.268 0.000 1.902 103 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 103 A C 2.361 179.867 177.584 -0.129 0.000 1.181 103 A CA 1.845 53.776 52.037 -0.176 0.000 0.623 103 A CB -1.348 17.558 19.000 -0.156 0.000 0.818 103 A HN 0.614 nan 8.150 nan 0.000 0.443 104 C N -1.320 117.892 119.300 -0.147 0.000 2.440 104 C HA -0.022 4.438 4.460 -0.000 0.000 0.278 104 C C 2.737 177.703 174.990 -0.040 0.000 1.295 104 C CA 0.939 59.914 59.018 -0.072 0.000 1.738 104 C CB -1.153 26.519 27.740 -0.113 0.000 1.987 104 C HN 0.456 nan 8.230 nan 0.000 0.492 105 V N 0.413 120.264 119.914 -0.104 0.000 2.358 105 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 105 V C 2.436 178.540 176.094 0.017 0.000 1.047 105 V CA 1.873 64.144 62.300 -0.048 0.000 1.035 105 V CB -0.639 31.118 31.823 -0.110 0.000 0.658 105 V HN 0.435 nan 8.190 nan 0.000 0.452 106 V N -0.203 119.684 119.914 -0.047 0.000 2.287 106 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 106 V C 2.428 178.511 176.094 -0.018 0.000 1.053 106 V CA 2.061 64.335 62.300 -0.043 0.000 1.027 106 V CB -0.416 31.359 31.823 -0.079 0.000 0.646 106 V HN 0.411 nan 8.190 nan 0.000 0.447 107 V N -0.890 119.020 119.914 -0.006 0.000 2.427 107 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 107 V C 2.103 178.220 176.094 0.039 0.000 1.051 107 V CA 2.326 64.626 62.300 0.001 0.000 1.048 107 V CB -0.721 31.102 31.823 0.002 0.000 0.666 107 V HN 0.575 nan 8.190 nan 0.000 0.456 108 F N 0.228 120.141 119.950 -0.062 0.000 2.171 108 F HA -0.184 4.343 4.527 -0.000 0.000 0.300 108 F C 2.132 177.906 175.800 -0.044 0.000 1.090 108 F CA 1.672 59.642 58.000 -0.051 0.000 1.293 108 F CB -0.025 38.949 39.000 -0.044 0.000 1.013 108 F HN 0.054 nan 8.300 nan 0.000 0.486 109 I N -0.016 120.560 120.570 0.010 0.000 2.252 109 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 109 I C 2.696 178.741 176.117 -0.121 0.000 1.102 109 I CA 1.106 62.363 61.300 -0.072 0.000 1.385 109 I CB -0.868 37.123 38.000 -0.014 0.000 1.064 109 I HN 0.200 nan 8.210 nan 0.000 0.414 110 A N 0.655 123.419 122.820 -0.093 0.000 1.940 110 A HA -0.236 4.083 4.320 -0.000 0.000 0.219 110 A C 2.325 179.840 177.584 -0.116 0.000 1.176 110 A CA 1.749 53.728 52.037 -0.097 0.000 0.631 110 A CB -0.603 18.345 19.000 -0.087 0.000 0.814 110 A HN 0.372 nan 8.150 nan 0.000 0.446 111 M N -0.930 118.576 119.600 -0.157 0.000 2.229 111 M HA -0.151 4.329 4.480 -0.000 0.000 0.264 111 M C 2.170 178.346 176.300 -0.207 0.000 1.063 111 M CA 1.021 56.218 55.300 -0.172 0.000 1.114 111 M CB -0.213 32.255 32.600 -0.219 0.000 1.387 111 M HN 0.332 nan 8.290 nan 0.000 0.420 112 Q N 0.293 119.922 119.800 -0.285 0.000 2.137 112 Q HA 0.044 4.384 4.340 -0.000 0.000 0.198 112 Q C 1.997 177.920 176.000 -0.128 0.000 0.960 112 Q CA 1.352 57.015 55.803 -0.234 0.000 0.847 112 Q CB -0.352 28.225 28.738 -0.269 0.000 0.915 112 Q HN 0.578 nan 8.270 nan 0.000 0.448 113 I N 0.106 120.609 120.570 -0.111 0.000 2.193 113 I HA -0.219 3.951 4.170 -0.000 0.000 0.240 113 I C 1.897 177.979 176.117 -0.058 0.000 1.084 113 I CA 1.063 62.320 61.300 -0.073 0.000 1.365 113 I CB -0.133 37.827 38.000 -0.068 0.000 1.064 113 I HN 0.086 nan 8.210 nan 0.000 0.410 114 L N -0.108 121.079 121.223 -0.060 0.000 2.477 114 L HA 0.365 4.705 4.340 -0.000 0.000 0.220 114 L C 0.882 177.736 176.870 -0.027 0.000 1.106 114 L CA 0.158 54.976 54.840 -0.037 0.000 0.851 114 L CB -0.455 41.584 42.059 -0.034 0.000 0.994 114 L HN 0.386 nan 8.230 nan 0.000 0.462 115 G N 0.214 108.989 108.800 -0.042 0.000 2.650 115 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 115 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 115 G C -0.437 174.459 174.900 -0.005 0.000 1.205 115 G CA -0.349 44.735 45.100 -0.026 0.000 0.781 115 G HN 0.004 nan 8.290 nan 0.000 0.648 116 D N 0.641 121.055 120.400 0.024 0.000 2.104 116 D HA -0.092 4.548 4.640 -0.000 0.000 0.194 116 D C 2.577 178.937 176.300 0.101 0.000 0.994 116 D CA 2.019 56.075 54.000 0.092 0.000 0.830 116 D CB -0.068 40.864 40.800 0.221 0.000 0.959 116 D HN 0.616 nan 8.370 nan 0.000 0.452 117 Q N 0.463 120.288 119.800 0.040 0.000 2.077 117 Q HA -0.150 4.190 4.340 -0.000 0.000 0.206 117 Q C 2.083 178.113 176.000 0.050 0.000 0.989 117 Q CA 1.109 56.906 55.803 -0.010 0.000 0.853 117 Q CB -0.129 28.554 28.738 -0.091 0.000 0.907 117 Q HN 0.189 nan 8.270 nan 0.000 0.418 118 E N -0.126 120.114 120.200 0.066 0.000 2.110 118 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 118 E C 2.032 178.758 176.600 0.211 0.000 0.988 118 E CA 0.897 57.375 56.400 0.130 0.000 0.804 118 E CB -0.051 29.702 29.700 0.089 0.000 0.745 118 E HN 0.205 nan 8.360 nan 0.000 0.458 119 V N 0.875 120.875 119.914 0.144 0.000 2.453 119 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 119 V C 2.415 178.651 176.094 0.236 0.000 1.048 119 V CA 1.284 63.677 62.300 0.154 0.000 1.049 119 V CB -0.405 31.452 31.823 0.057 0.000 0.672 119 V HN 0.257 nan 8.190 nan 0.000 0.457 120 M N -0.917 118.822 119.600 0.232 0.000 2.159 120 M HA -0.179 4.301 4.480 -0.000 0.000 0.263 120 M C 2.227 178.733 176.300 0.343 0.000 1.063 120 M CA 1.611 57.090 55.300 0.297 0.000 1.110 120 M CB -0.490 32.334 32.600 0.374 0.000 1.374 120 M HN 0.308 nan 8.290 nan 0.000 0.411 121 L N -0.792 120.620 121.223 0.314 0.000 2.081 121 L HA -0.195 4.144 4.340 -0.000 0.000 0.212 121 L C 1.659 178.727 176.870 0.330 0.000 1.080 121 L CA 2.148 57.186 54.840 0.330 0.000 0.754 121 L CB -0.482 41.726 42.059 0.249 0.000 0.893 121 L HN 0.330 nan 8.230 nan 0.000 0.433 122 W N -1.841 119.567 121.300 0.181 0.000 2.630 122 W HA 0.148 4.808 4.660 0.001 0.000 0.271 122 W C 2.018 178.587 176.519 0.083 0.000 1.244 122 W CA 0.341 57.755 57.345 0.114 0.000 1.353 122 W CB 0.058 29.557 29.460 0.066 0.000 1.080 122 W HN -0.062 nan 8.180 nan 0.000 0.594 123 L N -0.568 120.843 121.223 0.312 0.000 2.638 123 L HA 0.409 4.749 4.340 -0.000 0.000 0.232 123 L C 1.298 178.245 176.870 0.129 0.000 1.099 123 L CA -0.344 54.607 54.840 0.185 0.000 0.883 123 L CB -0.834 41.309 42.059 0.141 0.000 1.136 123 L HN -0.234 nan 8.230 nan 0.000 0.492 124 A N 0.171 123.084 122.820 0.156 0.000 2.406 124 A HA -0.017 4.303 4.320 -0.000 0.000 0.243 124 A C -0.307 177.280 177.584 0.005 0.000 1.082 124 A CA -0.344 51.726 52.037 0.055 0.000 0.786 124 A CB 0.114 19.116 19.000 0.003 0.000 1.029 124 A HN 0.310 nan 8.150 nan 0.000 0.495 125 W N 1.561 122.678 121.300 -0.305 0.000 2.293 125 W HA 0.143 4.803 4.660 -0.001 0.000 0.342 125 W C -2.583 173.733 176.519 -0.339 0.000 1.274 125 W CA -1.473 55.684 57.345 -0.314 0.000 1.290 125 W CB -0.019 29.260 29.460 -0.302 0.000 1.176 125 W HN 0.398 nan 8.180 nan 0.000 0.570 126 P HA -0.178 nan 4.420 nan 0.000 0.257 126 P C -0.152 177.004 177.300 -0.239 0.000 1.162 126 P CA 0.973 63.753 63.100 -0.533 0.000 0.762 126 P CB -0.449 30.846 31.700 -0.674 0.000 0.753 127 F N 0.822 120.592 119.950 -0.299 0.000 2.661 127 F HA 0.534 5.061 4.527 -0.000 0.000 0.306 127 F C -0.016 175.695 175.800 -0.149 0.000 1.094 127 F CA -0.623 57.194 58.000 -0.305 0.000 1.254 127 F CB 0.293 38.920 39.000 -0.621 0.000 1.040 127 F HN 0.093 nan 8.300 nan 0.000 0.562 128 D N -0.555 119.636 120.400 -0.349 0.000 2.717 128 D HA 0.304 4.944 4.640 -0.000 0.000 0.223 128 D C -2.307 173.822 176.300 -0.286 0.000 1.240 128 D CA -1.648 52.218 54.000 -0.223 0.000 0.801 128 D CB 2.231 42.910 40.800 -0.201 0.000 1.556 128 D HN -0.341 nan 8.370 nan 0.000 0.462 129 P HA -0.148 nan 4.420 nan 0.000 0.217 129 P C 0.976 178.098 177.300 -0.296 0.000 1.148 129 P CA 1.542 64.501 63.100 -0.235 0.000 0.828 129 P CB 0.002 31.609 31.700 -0.154 0.000 0.783 130 T N -3.149 111.252 114.554 -0.254 0.000 2.977 130 T HA -0.066 4.284 4.350 -0.000 0.000 0.271 130 T C 1.330 175.842 174.700 -0.314 0.000 1.105 130 T CA 0.939 62.895 62.100 -0.239 0.000 1.116 130 T CB -0.829 67.926 68.868 -0.189 0.000 0.878 130 T HN 0.137 nan 8.240 nan 0.000 0.509 131 L N 0.344 121.312 121.223 -0.425 0.000 2.766 131 L HA 0.331 4.671 4.340 -0.000 0.000 0.242 131 L C 2.317 178.861 176.870 -0.543 0.000 1.136 131 L CA -0.240 54.305 54.840 -0.491 0.000 0.933 131 L CB -0.181 41.483 42.059 -0.659 0.000 1.241 131 L HN 0.268 nan 8.230 nan 0.000 0.522 132 K N 0.787 120.834 120.400 -0.590 0.000 2.281 132 K HA -0.127 4.192 4.320 -0.000 0.000 0.203 132 K C 1.128 177.312 176.600 -0.692 0.000 1.046 132 K CA 1.655 57.553 56.287 -0.648 0.000 0.938 132 K CB -0.299 31.757 32.500 -0.740 0.000 0.737 132 K HN 0.279 nan 8.250 nan 0.000 0.458 133 F N 1.759 121.444 119.950 -0.441 0.000 2.639 133 F HA 0.215 4.741 4.527 -0.001 0.000 0.300 133 F C -0.065 175.300 175.800 -0.725 0.000 1.109 133 F CA -0.764 56.811 58.000 -0.708 0.000 1.335 133 F CB 0.467 39.280 39.000 -0.311 0.000 1.014 133 F HN -0.058 nan 8.300 nan 0.000 0.537 134 E N 0.836 120.785 120.200 -0.419 0.000 2.026 134 E HA 0.092 4.442 4.350 -0.000 0.000 0.253 134 E C 0.337 176.788 176.600 -0.248 0.000 1.056 134 E CA -0.384 55.870 56.400 -0.243 0.000 0.927 134 E CB 0.066 29.615 29.700 -0.250 0.000 1.172 134 E HN 0.328 nan 8.360 nan 0.000 0.445 135 F N 1.177 121.211 119.950 0.140 0.000 2.236 135 F HA -0.263 4.264 4.527 -0.000 0.000 0.302 135 F C 2.387 178.370 175.800 0.303 0.000 1.073 135 F CA 1.158 59.341 58.000 0.304 0.000 1.336 135 F CB -0.337 38.835 39.000 0.286 0.000 1.040 135 F HN 0.467 nan 8.300 nan 0.000 0.507 136 A N 0.233 123.242 122.820 0.316 0.000 1.972 136 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 136 A C 2.264 179.970 177.584 0.203 0.000 1.169 136 A CA 1.295 53.502 52.037 0.285 0.000 0.635 136 A CB -0.646 18.451 19.000 0.163 0.000 0.810 136 A HN 0.344 nan 8.150 nan 0.000 0.446 137 R N -1.769 118.695 120.500 -0.060 0.000 2.200 137 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 137 R C 1.242 177.337 176.300 -0.341 0.000 1.127 137 R CA 1.451 57.403 56.100 -0.247 0.000 0.989 137 R CB -0.418 29.579 30.300 -0.504 0.000 0.869 137 R HN 0.746 nan 8.270 nan 0.000 0.459 138 Y N -1.446 118.712 120.300 -0.237 0.000 2.583 138 Y HA -0.052 4.497 4.550 -0.001 0.000 0.293 138 Y C 1.004 176.697 175.900 -0.345 0.000 1.157 138 Y CA 0.536 58.297 58.100 -0.564 0.000 1.315 138 Y CB 0.247 38.261 38.460 -0.743 0.000 1.021 138 Y HN -0.004 nan 8.280 nan 0.000 0.536 139 F N -2.905 117.143 119.950 0.163 0.000 2.658 139 F HA 0.005 4.532 4.527 -0.000 0.000 0.293 139 F C 2.344 177.956 175.800 -0.313 0.000 0.986 139 F CA 0.598 58.576 58.000 -0.037 0.000 1.182 139 F CB -0.722 38.304 39.000 0.044 0.000 0.965 139 F HN -0.164 nan 8.300 nan 0.000 0.659 140 T N -1.635 112.950 114.554 0.052 0.000 2.977 140 T HA -0.246 4.104 4.350 -0.000 0.000 0.271 140 T C 1.580 176.234 174.700 -0.077 0.000 1.105 140 T CA 1.847 63.941 62.100 -0.011 0.000 1.116 140 T CB -1.107 67.796 68.868 0.059 0.000 0.878 140 T HN 0.555 nan 8.240 nan 0.000 0.509 141 H N 1.576 120.698 119.070 0.087 0.000 2.457 141 H HA 0.318 4.874 4.556 -0.000 0.000 0.297 141 H C 2.223 177.590 175.328 0.065 0.000 1.092 141 H CA 0.880 56.936 56.048 0.014 0.000 1.309 141 H CB -0.925 28.774 29.762 -0.105 0.000 1.382 141 H HN 0.484 nan 8.280 nan 0.000 0.535 142 A N 1.283 123.957 122.820 -0.244 0.000 2.121 142 A HA 0.041 4.360 4.320 -0.000 0.000 0.218 142 A C 2.102 179.641 177.584 -0.076 0.000 1.154 142 A CA 1.015 53.038 52.037 -0.022 0.000 0.679 142 A CB -0.626 18.350 19.000 -0.040 0.000 0.795 142 A HN 0.497 nan 8.150 nan 0.000 0.458 143 L N -1.084 120.084 121.223 -0.092 0.000 2.558 143 L HA 0.159 4.499 4.340 -0.000 0.000 0.225 143 L C 0.570 177.379 176.870 -0.102 0.000 1.128 143 L CA -0.034 54.760 54.840 -0.076 0.000 0.868 143 L CB -0.285 41.742 42.059 -0.053 0.000 1.006 143 L HN 0.368 nan 8.230 nan 0.000 0.454 144 M N -0.690 118.786 119.600 -0.206 0.000 2.209 144 M HA 0.307 4.787 4.480 -0.000 0.000 0.355 144 M C -0.921 174.959 176.300 -0.700 0.000 1.171 144 M CA -0.172 54.938 55.300 -0.316 0.000 1.069 144 M CB 1.326 33.776 32.600 -0.251 0.000 1.622 144 M HN -0.027 nan 8.290 nan 0.000 0.459 145 H N 1.057 119.913 119.070 -0.356 0.000 2.690 145 H HA 0.395 4.951 4.556 -0.000 0.000 0.368 145 H C -0.751 174.458 175.328 -0.199 0.000 1.150 145 H CA -0.460 55.414 56.048 -0.289 0.000 1.174 145 H CB 1.363 30.950 29.762 -0.291 0.000 1.684 145 H HN 0.578 nan 8.280 nan 0.000 0.538 146 F N 0.015 120.410 119.950 0.742 0.000 2.653 146 F HA 0.269 4.796 4.527 -0.000 0.000 0.304 146 F C 0.363 176.454 175.800 0.485 0.000 1.092 146 F CA -0.099 58.204 58.000 0.505 0.000 1.279 146 F CB 0.582 39.777 39.000 0.325 0.000 1.044 146 F HN 0.425 nan 8.300 nan 0.000 0.564 147 S N -1.583 114.547 115.700 0.717 0.000 2.587 147 S HA 0.385 4.855 4.470 -0.000 0.000 0.269 147 S C 0.206 175.091 174.600 0.475 0.000 1.154 147 S CA -0.846 57.696 58.200 0.570 0.000 0.824 147 S CB 0.688 64.178 63.200 0.483 0.000 1.118 147 S HN 0.034 nan 8.310 nan 0.000 0.462 148 L N 0.678 122.129 121.223 0.380 0.000 2.046 148 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 148 L C 2.498 179.483 176.870 0.192 0.000 1.077 148 L CA 1.312 56.260 54.840 0.180 0.000 0.747 148 L CB -0.468 41.700 42.059 0.182 0.000 0.896 148 L HN 0.677 nan 8.230 nan 0.000 0.432 149 M N -1.304 118.511 119.600 0.358 0.000 2.175 149 M HA -0.230 4.250 4.480 -0.000 0.000 0.264 149 M C 2.190 179.012 176.300 0.871 0.000 1.063 149 M CA 1.606 57.224 55.300 0.531 0.000 1.119 149 M CB -1.434 31.397 32.600 0.384 0.000 1.377 149 M HN 0.386 nan 8.290 nan 0.000 0.415 150 H N -0.219 119.252 119.070 0.668 0.000 2.267 150 H HA -0.148 4.408 4.556 -0.000 0.000 0.297 150 H C 2.259 177.824 175.328 0.394 0.000 1.080 150 H CA 1.765 58.165 56.048 0.588 0.000 1.278 150 H CB 0.123 30.177 29.762 0.486 0.000 1.365 150 H HN 0.303 nan 8.280 nan 0.000 0.489 151 I N 0.247 120.815 120.570 -0.003 0.000 2.353 151 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 151 I C 2.360 178.316 176.117 -0.268 0.000 1.119 151 I CA 0.632 61.602 61.300 -0.550 0.000 1.417 151 I CB -0.029 37.420 38.000 -0.918 0.000 1.078 151 I HN 0.285 nan 8.210 nan 0.000 0.421 152 L N 0.786 121.938 121.223 -0.118 0.000 1.971 152 L HA -0.245 4.095 4.340 -0.000 0.000 0.215 152 L C 2.047 178.819 176.870 -0.164 0.000 1.072 152 L CA 2.266 56.995 54.840 -0.184 0.000 0.758 152 L CB -1.021 40.898 42.059 -0.234 0.000 0.889 152 L HN 0.187 nan 8.230 nan 0.000 0.433 153 F N -0.176 119.915 119.950 0.234 0.000 2.259 153 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 153 F C 2.358 178.355 175.800 0.329 0.000 1.088 153 F CA 1.503 59.685 58.000 0.304 0.000 1.358 153 F CB -0.694 38.711 39.000 0.676 0.000 1.040 153 F HN 0.254 nan 8.300 nan 0.000 0.505 154 N N 0.400 119.414 118.700 0.524 0.000 2.084 154 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 154 N C 1.847 177.535 175.510 0.296 0.000 1.030 154 N CA 0.970 54.282 53.050 0.437 0.000 0.849 154 N CB -0.202 38.487 38.487 0.336 0.000 1.012 154 N HN 0.227 nan 8.380 nan 0.000 0.423 155 L N 0.894 122.181 121.223 0.107 0.000 2.217 155 L HA -0.078 4.262 4.340 -0.000 0.000 0.211 155 L C 2.126 179.140 176.870 0.240 0.000 1.107 155 L CA 0.494 55.414 54.840 0.134 0.000 0.783 155 L CB -0.299 41.717 42.059 -0.073 0.000 0.919 155 L HN 0.242 nan 8.230 nan 0.000 0.442 156 L N -1.508 119.775 121.223 0.101 0.000 2.027 156 L HA -0.201 4.139 4.340 -0.000 0.000 0.206 156 L C 2.415 179.352 176.870 0.111 0.000 1.074 156 L CA 1.764 56.640 54.840 0.060 0.000 0.745 156 L CB -0.444 41.450 42.059 -0.275 0.000 0.898 156 L HN 0.307 nan 8.230 nan 0.000 0.433 157 W N -0.831 120.561 121.300 0.153 0.000 2.381 157 W HA -0.242 4.418 4.660 -0.000 0.000 0.301 157 W C 2.537 179.174 176.519 0.196 0.000 1.205 157 W CA 0.520 57.927 57.345 0.102 0.000 1.285 157 W CB -0.439 28.926 29.460 -0.158 0.000 1.133 157 W HN 0.325 nan 8.180 nan 0.000 0.521 158 W N 0.098 121.592 121.300 0.324 0.000 2.358 158 W HA -0.255 4.405 4.660 -0.000 0.000 0.303 158 W C 1.925 178.621 176.519 0.294 0.000 1.208 158 W CA 1.632 59.130 57.345 0.255 0.000 1.274 158 W CB -1.271 28.312 29.460 0.205 0.000 1.138 158 W HN 0.101 nan 8.180 nan 0.000 0.515 159 W N 1.152 122.558 121.300 0.177 0.000 2.335 159 W HA -0.284 4.376 4.660 -0.000 0.000 0.311 159 W C 2.616 179.136 176.519 0.002 0.000 1.213 159 W CA 2.630 60.014 57.345 0.065 0.000 1.274 159 W CB -1.638 27.896 29.460 0.123 0.000 1.148 159 W HN 0.096 nan 8.180 nan 0.000 0.498 160 Y N 0.331 120.600 120.300 -0.051 0.000 2.109 160 Y HA -0.154 4.396 4.550 -0.000 0.000 0.285 160 Y C 2.384 178.206 175.900 -0.129 0.000 1.131 160 Y CA 2.706 60.672 58.100 -0.222 0.000 1.121 160 Y CB -0.935 37.428 38.460 -0.160 0.000 0.987 160 Y HN -0.069 nan 8.280 nan 0.000 0.495 161 L N -0.607 120.468 121.223 -0.246 0.000 2.044 161 L HA -0.021 4.319 4.340 -0.000 0.000 0.205 161 L C 2.739 179.403 176.870 -0.342 0.000 1.075 161 L CA 1.222 55.854 54.840 -0.348 0.000 0.747 161 L CB -1.281 40.739 42.059 -0.066 0.000 0.903 161 L HN 0.359 nan 8.230 nan 0.000 0.435 162 G N -0.169 108.371 108.800 -0.434 0.000 2.418 162 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 162 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 162 G C 1.608 176.219 174.900 -0.481 0.000 1.158 162 G CA 0.731 45.413 45.100 -0.697 0.000 0.771 162 G HN 0.474 nan 8.290 nan 0.000 0.545 163 G N 1.138 109.720 108.800 -0.365 0.000 2.440 163 G HA2 0.018 3.978 3.960 -0.000 0.000 0.218 163 G HA3 0.018 3.978 3.960 -0.000 0.000 0.218 163 G C 2.047 176.823 174.900 -0.206 0.000 1.154 163 G CA 1.595 46.576 45.100 -0.199 0.000 0.767 163 G HN 0.639 nan 8.290 nan 0.000 0.552 164 A N 0.052 122.701 122.820 -0.285 0.000 1.873 164 A HA 0.094 4.414 4.320 -0.000 0.000 0.215 164 A C 2.617 180.094 177.584 -0.179 0.000 1.186 164 A CA 1.815 53.696 52.037 -0.261 0.000 0.616 164 A CB -0.678 18.081 19.000 -0.401 0.000 0.823 164 A HN 0.255 nan 8.150 nan 0.000 0.442 165 V N 0.071 119.874 119.914 -0.185 0.000 2.295 165 V HA -0.284 3.835 4.120 -0.000 0.000 0.246 165 V C 2.557 178.586 176.094 -0.109 0.000 1.049 165 V CA 2.428 64.654 62.300 -0.124 0.000 1.024 165 V CB -0.703 31.017 31.823 -0.171 0.000 0.648 165 V HN 0.803 nan 8.190 nan 0.000 0.447 166 E N 0.300 120.422 120.200 -0.130 0.000 2.077 166 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 166 E C 2.328 178.899 176.600 -0.049 0.000 0.989 166 E CA 1.601 57.954 56.400 -0.079 0.000 0.800 166 E CB -0.143 29.516 29.700 -0.067 0.000 0.746 166 E HN 0.572 nan 8.360 nan 0.000 0.452 167 K N 0.318 120.682 120.400 -0.059 0.000 2.002 167 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 167 K C 2.186 178.767 176.600 -0.032 0.000 1.048 167 K CA 1.412 57.675 56.287 -0.041 0.000 0.930 167 K CB 0.012 32.480 32.500 -0.054 0.000 0.714 167 K HN 0.050 nan 8.250 nan 0.000 0.438 168 R N -0.122 120.355 120.500 -0.038 0.000 2.161 168 R HA 0.088 4.428 4.340 -0.000 0.000 0.213 168 R C 1.996 178.295 176.300 -0.002 0.000 1.055 168 R CA 0.712 56.801 56.100 -0.018 0.000 0.996 168 R CB 0.152 30.441 30.300 -0.018 0.000 0.901 168 R HN 0.260 nan 8.270 nan 0.000 0.456 169 L N -0.869 120.350 121.223 -0.006 0.000 2.701 169 L HA 0.347 4.687 4.340 -0.000 0.000 0.238 169 L C 0.490 177.357 176.870 -0.006 0.000 1.106 169 L CA -0.039 54.804 54.840 0.006 0.000 0.898 169 L CB 0.812 42.886 42.059 0.025 0.000 1.188 169 L HN 0.257 nan 8.230 nan 0.000 0.508 170 G N -0.247 108.544 108.800 -0.015 0.000 2.650 170 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.686 170 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.686 170 G C 0.260 175.152 174.900 -0.013 0.000 1.205 170 G CA -0.247 44.848 45.100 -0.009 0.000 0.781 170 G HN -0.084 nan 8.290 nan 0.000 0.648 171 S N 0.333 116.035 115.700 0.004 0.000 2.383 171 S HA -0.070 4.400 4.470 -0.000 0.000 0.229 171 S C 2.717 177.328 174.600 0.018 0.000 1.030 171 S CA 2.466 60.677 58.200 0.018 0.000 1.002 171 S CB -0.501 62.722 63.200 0.038 0.000 0.829 171 S HN 1.752 nan 8.310 nan 0.000 0.467 172 G N 1.667 110.475 108.800 0.013 0.000 2.442 172 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 172 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 172 G C 1.394 176.296 174.900 0.003 0.000 1.141 172 G CA 1.402 46.510 45.100 0.014 0.000 0.763 172 G HN 0.461 nan 8.290 nan 0.000 0.554 173 K N -0.075 120.313 120.400 -0.021 0.000 2.026 173 K HA 0.006 4.326 4.320 -0.000 0.000 0.208 173 K C 2.302 178.852 176.600 -0.084 0.000 1.048 173 K CA 0.999 57.248 56.287 -0.063 0.000 0.929 173 K CB -0.559 31.887 32.500 -0.091 0.000 0.713 173 K HN 0.226 nan 8.250 nan 0.000 0.439 174 L N 0.794 121.979 121.223 -0.064 0.000 2.093 174 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 174 L C 1.907 178.818 176.870 0.067 0.000 1.085 174 L CA 1.526 56.340 54.840 -0.043 0.000 0.755 174 L CB -0.347 41.673 42.059 -0.064 0.000 0.904 174 L HN 0.300 nan 8.230 nan 0.000 0.435 175 I N -1.678 118.937 120.570 0.075 0.000 2.163 175 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 175 I C 2.304 178.482 176.117 0.102 0.000 1.085 175 I CA 1.398 62.761 61.300 0.104 0.000 1.347 175 I CB -0.393 37.647 38.000 0.068 0.000 1.044 175 I HN 0.070 nan 8.210 nan 0.000 0.408 176 V N 1.028 120.982 119.914 0.067 0.000 2.307 176 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 176 V C 2.302 178.454 176.094 0.097 0.000 1.045 176 V CA 1.833 64.179 62.300 0.077 0.000 1.024 176 V CB -0.441 31.411 31.823 0.049 0.000 0.651 176 V HN 0.328 nan 8.190 nan 0.000 0.449 177 I N 0.133 120.736 120.570 0.055 0.000 2.208 177 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 177 I C 2.534 178.755 176.117 0.173 0.000 1.097 177 I CA 1.957 63.299 61.300 0.071 0.000 1.363 177 I CB -0.681 37.297 38.000 -0.037 0.000 1.051 177 I HN 0.336 nan 8.210 nan 0.000 0.413 178 T N 1.246 115.929 114.554 0.215 0.000 2.737 178 T HA -0.100 4.250 4.350 -0.000 0.000 0.265 178 T C 1.957 176.828 174.700 0.286 0.000 1.038 178 T CA 1.216 63.494 62.100 0.296 0.000 1.144 178 T CB -0.311 68.770 68.868 0.356 0.000 0.866 178 T HN 0.228 nan 8.240 nan 0.000 0.434 179 L N 0.290 121.671 121.223 0.263 0.000 2.017 179 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 179 L C 2.510 179.591 176.870 0.352 0.000 1.073 179 L CA 1.279 56.329 54.840 0.351 0.000 0.745 179 L CB -0.592 41.635 42.059 0.279 0.000 0.894 179 L HN 0.265 nan 8.230 nan 0.000 0.432 180 I N -0.288 120.436 120.570 0.257 0.000 2.252 180 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 180 I C 2.809 179.065 176.117 0.233 0.000 1.102 180 I CA 1.574 63.008 61.300 0.222 0.000 1.385 180 I CB -0.384 37.719 38.000 0.172 0.000 1.064 180 I HN 0.345 nan 8.210 nan 0.000 0.414 181 S N 1.374 117.221 115.700 0.245 0.000 2.402 181 S HA -0.083 4.387 4.470 -0.000 0.000 0.229 181 S C 2.216 176.996 174.600 0.301 0.000 1.021 181 S CA 0.782 59.138 58.200 0.260 0.000 0.974 181 S CB -0.488 62.876 63.200 0.273 0.000 0.800 181 S HN 0.396 nan 8.310 nan 0.000 0.484 182 A N 1.953 124.978 122.820 0.341 0.000 1.898 182 A HA 0.200 4.520 4.320 -0.000 0.000 0.216 182 A C 2.310 180.178 177.584 0.474 0.000 1.181 182 A CA 1.219 53.512 52.037 0.427 0.000 0.620 182 A CB -0.794 18.437 19.000 0.386 0.000 0.819 182 A HN 0.516 nan 8.150 nan 0.000 0.442 183 L N -1.299 120.133 121.223 0.349 0.000 2.027 183 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 183 L C 2.556 179.625 176.870 0.331 0.000 1.074 183 L CA 1.144 56.170 54.840 0.311 0.000 0.745 183 L CB -0.413 41.733 42.059 0.146 0.000 0.898 183 L HN 0.430 nan 8.230 nan 0.000 0.433 184 L N -0.400 120.970 121.223 0.246 0.000 2.056 184 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 184 L C 2.824 179.791 176.870 0.162 0.000 1.078 184 L CA 2.068 57.032 54.840 0.207 0.000 0.749 184 L CB -0.489 41.667 42.059 0.162 0.000 0.901 184 L HN 0.358 nan 8.230 nan 0.000 0.433 185 S N -1.333 114.454 115.700 0.145 0.000 2.383 185 S HA -0.076 4.393 4.470 -0.000 0.000 0.227 185 S C 2.117 176.628 174.600 -0.148 0.000 1.026 185 S CA 0.771 58.989 58.200 0.032 0.000 0.981 185 S CB -1.512 61.759 63.200 0.117 0.000 0.818 185 S HN 0.449 nan 8.310 nan 0.000 0.472 186 G N 0.305 109.076 108.800 -0.048 0.000 2.418 186 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 186 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 186 G C 1.285 175.678 174.900 -0.844 0.000 1.158 186 G CA 0.873 45.743 45.100 -0.382 0.000 0.771 186 G HN 0.584 nan 8.290 nan 0.000 0.545 187 Y N 1.304 121.295 120.300 -0.514 0.000 2.145 187 Y HA -0.128 4.422 4.550 -0.001 0.000 0.286 187 Y C 2.774 178.395 175.900 -0.466 0.000 1.145 187 Y CA 1.672 59.476 58.100 -0.493 0.000 1.148 187 Y CB -0.343 38.092 38.460 -0.042 0.000 0.981 187 Y HN 0.035 nan 8.280 nan 0.000 0.507 188 V N 0.526 120.186 119.914 -0.422 0.000 2.427 188 V HA -0.286 3.833 4.120 -0.000 0.000 0.248 188 V C 2.339 178.159 176.094 -0.455 0.000 1.051 188 V CA 2.056 64.140 62.300 -0.359 0.000 1.048 188 V CB -0.842 30.941 31.823 -0.067 0.000 0.666 188 V HN 0.385 nan 8.190 nan 0.000 0.456 189 Q N 0.418 119.825 119.800 -0.656 0.000 2.050 189 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 189 Q C 2.343 177.862 176.000 -0.802 0.000 0.980 189 Q CA 2.146 57.459 55.803 -0.816 0.000 0.840 189 Q CB -0.594 27.311 28.738 -1.387 0.000 0.898 189 Q HN 0.639 nan 8.270 nan 0.000 0.424 190 Q N 0.255 119.458 119.800 -0.996 0.000 2.084 190 Q HA -0.234 4.105 4.340 -0.000 0.000 0.202 190 Q C 1.891 177.509 176.000 -0.637 0.000 0.978 190 Q CA 2.170 57.502 55.803 -0.785 0.000 0.844 190 Q CB -0.248 27.780 28.738 -1.182 0.000 0.898 190 Q HN 0.282 nan 8.270 nan 0.000 0.426 191 K N -0.104 119.803 120.400 -0.821 0.000 2.063 191 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 191 K C 1.734 177.873 176.600 -0.768 0.000 1.048 191 K CA 1.829 57.601 56.287 -0.857 0.000 0.928 191 K CB -0.498 31.289 32.500 -1.189 0.000 0.713 191 K HN 0.294 nan 8.250 nan 0.000 0.442 192 F N -1.063 118.666 119.950 -0.368 0.000 2.656 192 F HA 0.204 4.731 4.527 -0.000 0.000 0.291 192 F C 1.442 177.091 175.800 -0.252 0.000 1.122 192 F CA 0.183 58.017 58.000 -0.277 0.000 1.427 192 F CB 0.583 39.417 39.000 -0.275 0.000 1.125 192 F HN -0.094 nan 8.300 nan 0.000 0.583 193 S N -0.802 114.815 115.700 -0.140 0.000 2.666 193 S HA 0.521 4.991 4.470 -0.000 0.000 0.239 193 S C 0.517 175.052 174.600 -0.108 0.000 1.031 193 S CA 0.171 58.291 58.200 -0.134 0.000 1.015 193 S CB 0.730 63.821 63.200 -0.180 0.000 0.981 193 S HN 0.464 nan 8.310 nan 0.000 0.547 194 G N 2.981 111.689 108.800 -0.153 0.000 2.663 194 G HA2 -0.087 3.872 3.960 -0.000 0.000 0.686 194 G HA3 -0.087 3.872 3.960 -0.000 0.000 0.686 194 G C -2.767 172.083 174.900 -0.084 0.000 1.288 194 G CA -0.466 44.580 45.100 -0.089 0.000 0.836 194 G HN -0.006 nan 8.290 nan 0.000 0.584 195 P HA 0.072 nan 4.420 nan 0.000 0.245 195 P C 0.071 177.139 177.300 -0.388 0.000 1.212 195 P CA 0.658 63.611 63.100 -0.245 0.000 0.774 195 P CB 0.044 31.524 31.700 -0.367 0.000 0.999 196 W N 2.475 123.828 121.300 0.089 0.000 2.318 196 W HA 0.412 5.072 4.660 -0.001 0.000 0.362 196 W C 0.098 176.653 176.519 0.060 0.000 0.978 196 W CA -0.715 56.617 57.345 -0.022 0.000 1.509 196 W CB -0.349 29.060 29.460 -0.086 0.000 1.437 196 W HN -0.079 nan 8.180 nan 0.000 0.361 197 F N 0.726 120.754 119.950 0.130 0.000 2.817 197 F HA 0.944 5.471 4.527 -0.001 0.000 0.317 197 F C -0.157 175.856 175.800 0.356 0.000 1.168 197 F CA -1.500 56.553 58.000 0.089 0.000 0.911 197 F CB 0.839 39.814 39.000 -0.042 0.000 1.337 197 F HN 0.291 nan 8.300 nan 0.000 0.464 198 G N -0.879 108.332 108.800 0.684 0.000 2.451 198 G HA2 0.755 4.715 3.960 -0.000 0.000 0.292 198 G HA3 0.755 4.715 3.960 -0.000 0.000 0.292 198 G C -0.748 174.453 174.900 0.502 0.000 1.427 198 G CA 0.010 45.442 45.100 0.552 0.000 0.792 198 G HN 2.546 nan 8.290 nan 0.000 0.498 199 G N -1.854 107.006 108.800 0.101 0.000 2.555 199 G HA2 0.173 4.133 3.960 -0.000 0.000 0.686 199 G HA3 0.173 4.133 3.960 -0.000 0.000 0.686 199 G C 0.229 175.234 174.900 0.176 0.000 1.275 199 G CA -0.158 44.816 45.100 -0.209 0.000 0.871 199 G HN 1.316 nan 8.290 nan 0.000 0.603 200 L N 1.240 122.639 121.223 0.293 0.000 2.611 200 L HA 0.118 4.458 4.340 -0.000 0.000 0.229 200 L C 2.800 179.970 176.870 0.500 0.000 1.137 200 L CA 0.957 56.014 54.840 0.362 0.000 0.901 200 L CB -0.103 42.124 42.059 0.279 0.000 1.098 200 L HN 0.806 nan 8.230 nan 0.000 0.456 201 S N -0.445 115.626 115.700 0.619 0.000 2.383 201 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 201 S C 2.057 177.061 174.600 0.674 0.000 1.030 201 S CA 1.172 59.815 58.200 0.739 0.000 1.002 201 S CB -0.715 62.935 63.200 0.750 0.000 0.829 201 S HN 0.448 nan 8.310 nan 0.000 0.467 202 G N 1.145 110.295 108.800 0.583 0.000 2.408 202 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.217 202 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.217 202 G C 1.414 176.586 174.900 0.453 0.000 1.150 202 G CA 0.866 46.263 45.100 0.495 0.000 0.776 202 G HN 0.489 nan 8.290 nan 0.000 0.542 203 V N 0.490 120.665 119.914 0.435 0.000 2.427 203 V HA -0.130 3.990 4.120 -0.000 0.000 0.248 203 V C 2.980 179.320 176.094 0.410 0.000 1.051 203 V CA 1.215 63.760 62.300 0.409 0.000 1.048 203 V CB -0.122 31.947 31.823 0.410 0.000 0.666 203 V HN 0.239 nan 8.190 nan 0.000 0.456 204 V N -1.173 118.996 119.914 0.425 0.000 2.343 204 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 204 V C 2.192 178.395 176.094 0.182 0.000 1.051 204 V CA 1.989 64.448 62.300 0.266 0.000 1.036 204 V CB -0.749 31.151 31.823 0.128 0.000 0.654 204 V HN 0.513 nan 8.190 nan 0.000 0.451 205 Y N 0.622 121.050 120.300 0.214 0.000 2.165 205 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 205 Y C 2.502 178.504 175.900 0.171 0.000 1.155 205 Y CA 1.585 59.794 58.100 0.182 0.000 1.164 205 Y CB -0.738 37.842 38.460 0.201 0.000 0.978 205 Y HN 0.200 nan 8.280 nan 0.000 0.513 206 A N -0.137 122.903 122.820 0.366 0.000 1.877 206 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 206 A C 2.243 179.985 177.584 0.262 0.000 1.186 206 A CA 1.688 53.904 52.037 0.298 0.000 0.620 206 A CB -1.099 18.070 19.000 0.281 0.000 0.822 206 A HN 0.469 nan 8.150 nan 0.000 0.443 207 L N -1.193 120.161 121.223 0.219 0.000 2.083 207 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 207 L C 2.877 179.838 176.870 0.151 0.000 1.083 207 L CA 1.401 56.342 54.840 0.169 0.000 0.752 207 L CB -0.452 41.675 42.059 0.114 0.000 0.899 207 L HN 0.434 nan 8.230 nan 0.000 0.433 208 M N -0.753 118.886 119.600 0.066 0.000 2.086 208 M HA -0.129 4.351 4.480 -0.000 0.000 0.261 208 M C 2.350 178.739 176.300 0.149 0.000 1.067 208 M CA 1.970 57.271 55.300 0.002 0.000 1.116 208 M CB -0.895 31.579 32.600 -0.209 0.000 1.348 208 M HN 0.351 nan 8.290 nan 0.000 0.407 209 G N -0.902 108.014 108.800 0.193 0.000 2.418 209 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 209 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 209 G C 1.349 176.437 174.900 0.314 0.000 1.158 209 G CA 0.714 45.984 45.100 0.283 0.000 0.771 209 G HN 0.420 nan 8.290 nan 0.000 0.545 210 Y N 1.138 121.543 120.300 0.176 0.000 2.089 210 Y HA -0.150 4.400 4.550 -0.000 0.000 0.282 210 Y C 2.928 178.891 175.900 0.105 0.000 1.139 210 Y CA 1.905 60.085 58.100 0.133 0.000 1.123 210 Y CB -0.413 38.105 38.460 0.097 0.000 0.980 210 Y HN 0.028 nan 8.280 nan 0.000 0.493 211 V N -0.564 119.484 119.914 0.223 0.000 2.332 211 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 211 V C 2.030 178.165 176.094 0.069 0.000 1.055 211 V CA 2.056 64.416 62.300 0.100 0.000 1.038 211 V CB -1.077 30.796 31.823 0.083 0.000 0.651 211 V HN 0.735 nan 8.190 nan 0.000 0.450 212 W N 0.407 121.704 121.300 -0.006 0.000 2.378 212 W HA -0.178 4.482 4.660 -0.000 0.000 0.313 212 W C 2.159 178.672 176.519 -0.010 0.000 1.197 212 W CA 1.717 59.071 57.345 0.015 0.000 1.304 212 W CB -0.536 28.937 29.460 0.020 0.000 1.148 212 W HN 0.199 nan 8.180 nan 0.000 0.494 213 L N 1.632 122.748 121.223 -0.179 0.000 2.083 213 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 213 L C 2.565 179.194 176.870 -0.401 0.000 1.083 213 L CA 2.235 56.801 54.840 -0.458 0.000 0.752 213 L CB -1.204 40.810 42.059 -0.075 0.000 0.899 213 L HN 0.001 nan 8.230 nan 0.000 0.433 214 R N -0.277 119.998 120.500 -0.376 0.000 2.096 214 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 214 R C 2.164 178.321 176.300 -0.239 0.000 1.127 214 R CA 1.559 57.441 56.100 -0.363 0.000 0.968 214 R CB -1.132 28.856 30.300 -0.520 0.000 0.861 214 R HN 0.444 nan 8.270 nan 0.000 0.440 215 G N -0.699 107.979 108.800 -0.204 0.000 2.448 215 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 215 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 215 G C 1.396 176.175 174.900 -0.201 0.000 1.135 215 G CA 0.653 45.692 45.100 -0.102 0.000 0.784 215 G HN 0.380 nan 8.290 nan 0.000 0.543 216 E N 0.313 120.283 120.200 -0.383 0.000 2.112 216 E HA 0.074 4.424 4.350 -0.000 0.000 0.190 216 E C 2.635 179.081 176.600 -0.258 0.000 0.979 216 E CA 0.679 56.843 56.400 -0.392 0.000 0.814 216 E CB 0.011 29.284 29.700 -0.711 0.000 0.762 216 E HN 0.377 nan 8.360 nan 0.000 0.460 217 R N -0.694 119.659 120.500 -0.245 0.000 2.206 217 R HA 0.112 4.452 4.340 -0.000 0.000 0.198 217 R C 0.243 176.461 176.300 -0.138 0.000 0.986 217 R CA 0.812 56.812 56.100 -0.166 0.000 1.029 217 R CB 0.448 30.658 30.300 -0.149 0.000 0.966 217 R HN -0.039 nan 8.270 nan 0.000 0.487 218 D N -0.031 120.284 120.400 -0.142 0.000 2.886 218 D HA 0.201 4.841 4.640 -0.000 0.000 0.355 218 D C -2.081 174.170 176.300 -0.082 0.000 1.274 218 D CA -2.360 51.576 54.000 -0.106 0.000 0.836 218 D CB 0.951 41.687 40.800 -0.107 0.000 1.109 218 D HN -0.186 nan 8.370 nan 0.000 0.488 219 P HA -0.237 nan 4.420 nan 0.000 0.216 219 P C 1.442 178.718 177.300 -0.040 0.000 1.167 219 P CA 2.389 65.446 63.100 -0.072 0.000 0.933 219 P CB 0.181 31.826 31.700 -0.091 0.000 0.793 220 Q N -0.100 119.675 119.800 -0.041 0.000 2.561 220 Q HA -0.128 4.212 4.340 -0.000 0.000 0.217 220 Q C 1.967 177.963 176.000 -0.006 0.000 0.980 220 Q CA 1.698 57.488 55.803 -0.023 0.000 0.927 220 Q CB -1.871 26.850 28.738 -0.027 0.000 0.980 220 Q HN 0.504 nan 8.270 nan 0.000 0.525 221 S N -2.355 113.342 115.700 -0.006 0.000 2.507 221 S HA 0.281 4.751 4.470 -0.000 0.000 0.235 221 S C 2.066 176.684 174.600 0.031 0.000 0.988 221 S CA 1.155 59.358 58.200 0.004 0.000 0.944 221 S CB -0.118 63.075 63.200 -0.011 0.000 0.762 221 S HN 1.804 nan 8.310 nan 0.000 0.526 222 G N 0.818 109.653 108.800 0.059 0.000 2.268 222 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.240 222 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.240 222 G C 0.069 175.063 174.900 0.156 0.000 1.010 222 G CA 0.173 45.334 45.100 0.101 0.000 0.618 222 G HN 0.571 nan 8.290 nan 0.000 0.516 223 I N 1.396 122.028 120.570 0.103 0.000 2.353 223 I HA 0.643 4.812 4.170 -0.000 0.000 0.293 223 I C 0.219 176.411 176.117 0.125 0.000 0.992 223 I CA -1.016 60.309 61.300 0.042 0.000 1.268 223 I CB 1.139 39.149 38.000 0.017 0.000 1.387 223 I HN 0.398 nan 8.210 nan 0.000 0.478 224 Y N 4.828 125.116 120.300 -0.021 0.000 2.702 224 Y HA 0.531 5.081 4.550 -0.000 0.000 0.336 224 Y C -1.977 173.969 175.900 0.076 0.000 1.203 224 Y CA -1.454 56.643 58.100 -0.005 0.000 1.072 224 Y CB 0.803 39.257 38.460 -0.009 0.000 1.327 224 Y HN 0.298 nan 8.280 nan 0.000 0.456 225 L N 3.395 124.767 121.223 0.248 0.000 2.255 225 L HA 0.457 4.797 4.340 -0.000 0.000 0.289 225 L C 0.041 177.160 176.870 0.414 0.000 1.046 225 L CA -0.483 54.530 54.840 0.288 0.000 0.816 225 L CB 0.882 43.167 42.059 0.377 0.000 1.197 225 L HN 0.819 nan 8.230 nan 0.000 0.427 226 Q N 2.983 123.005 119.800 0.370 0.000 2.368 226 Q HA -0.118 4.221 4.340 -0.000 0.000 0.331 226 Q C 1.361 177.550 176.000 0.316 0.000 1.086 226 Q CA 1.058 57.095 55.803 0.390 0.000 1.031 226 Q CB 0.444 29.343 28.738 0.267 0.000 1.125 226 Q HN 0.662 nan 8.270 nan 0.000 0.389 227 R N 2.938 123.600 120.500 0.270 0.000 2.112 227 R HA -0.240 4.100 4.340 -0.000 0.000 0.242 227 R C 1.639 178.046 176.300 0.178 0.000 1.137 227 R CA 1.955 58.175 56.100 0.201 0.000 0.944 227 R CB -0.677 29.709 30.300 0.143 0.000 0.857 227 R HN 0.924 nan 8.270 nan 0.000 0.435 228 G N 0.379 109.292 108.800 0.188 0.000 2.422 228 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.218 228 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.218 228 G C 1.413 176.510 174.900 0.329 0.000 1.146 228 G CA 0.444 45.678 45.100 0.224 0.000 0.769 228 G HN 0.247 nan 8.290 nan 0.000 0.547 229 L N 0.153 121.568 121.223 0.320 0.000 2.376 229 L HA 0.136 4.476 4.340 -0.000 0.000 0.219 229 L C 2.638 179.730 176.870 0.370 0.000 1.133 229 L CA 0.099 55.190 54.840 0.419 0.000 0.816 229 L CB -0.230 42.009 42.059 0.299 0.000 0.933 229 L HN 0.208 nan 8.230 nan 0.000 0.449 230 I N -0.219 120.490 120.570 0.231 0.000 2.286 230 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 230 I C 2.369 178.497 176.117 0.019 0.000 1.115 230 I CA 1.003 62.370 61.300 0.111 0.000 1.392 230 I CB -0.092 37.968 38.000 0.100 0.000 1.065 230 I HN 0.196 nan 8.210 nan 0.000 0.418 231 I N 0.410 120.958 120.570 -0.038 0.000 2.179 231 I HA -0.263 3.906 4.170 -0.000 0.000 0.242 231 I C 2.405 178.344 176.117 -0.296 0.000 1.088 231 I CA 2.025 63.173 61.300 -0.253 0.000 1.357 231 I CB -1.187 36.523 38.000 -0.483 0.000 1.051 231 I HN 0.141 nan 8.210 nan 0.000 0.409 232 F N 0.999 121.070 119.950 0.201 0.000 2.456 232 F HA 0.030 4.557 4.527 -0.000 0.000 0.298 232 F C 2.532 178.596 175.800 0.440 0.000 1.104 232 F CA 0.814 58.998 58.000 0.306 0.000 1.435 232 F CB -0.690 38.491 39.000 0.300 0.000 1.078 232 F HN -0.018 nan 8.300 nan 0.000 0.546 233 A N 0.409 123.461 122.820 0.388 0.000 1.898 233 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 233 A C 2.184 179.791 177.584 0.039 0.000 1.181 233 A CA 1.164 53.170 52.037 -0.052 0.000 0.620 233 A CB -0.953 17.833 19.000 -0.356 0.000 0.819 233 A HN 0.375 nan 8.150 nan 0.000 0.442 234 L N -0.515 120.712 121.223 0.007 0.000 2.083 234 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 234 L C 2.422 179.332 176.870 0.067 0.000 1.083 234 L CA 1.115 55.942 54.840 -0.022 0.000 0.752 234 L CB -0.456 41.553 42.059 -0.084 0.000 0.899 234 L HN 0.381 nan 8.230 nan 0.000 0.433 235 I N -1.574 119.069 120.570 0.121 0.000 2.315 235 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 235 I C 2.356 178.630 176.117 0.261 0.000 1.117 235 I CA 1.388 62.785 61.300 0.162 0.000 1.404 235 I CB -0.291 37.812 38.000 0.170 0.000 1.071 235 I HN 0.423 nan 8.210 nan 0.000 0.419 236 W N 1.825 123.222 121.300 0.161 0.000 2.381 236 W HA -0.151 4.509 4.660 -0.000 0.000 0.301 236 W C 2.203 178.800 176.519 0.131 0.000 1.205 236 W CA 1.421 58.888 57.345 0.203 0.000 1.285 236 W CB -0.157 29.494 29.460 0.319 0.000 1.133 236 W HN -0.027 nan 8.180 nan 0.000 0.521 237 I N -0.248 120.421 120.570 0.165 0.000 2.179 237 I HA -0.325 3.845 4.170 -0.000 0.000 0.242 237 I C 2.186 178.371 176.117 0.113 0.000 1.088 237 I CA 1.412 62.716 61.300 0.007 0.000 1.357 237 I CB -1.003 36.996 38.000 -0.002 0.000 1.051 237 I HN -0.204 nan 8.210 nan 0.000 0.409 238 V N 1.089 121.095 119.914 0.154 0.000 2.407 238 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 238 V C 2.725 179.017 176.094 0.331 0.000 1.055 238 V CA 1.928 64.404 62.300 0.292 0.000 1.049 238 V CB -1.060 30.901 31.823 0.230 0.000 0.662 238 V HN 0.502 nan 8.190 nan 0.000 0.455 239 A N 0.540 123.475 122.820 0.191 0.000 1.883 239 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 239 A C 2.411 180.086 177.584 0.152 0.000 1.186 239 A CA 2.218 54.368 52.037 0.189 0.000 0.624 239 A CB -1.202 17.918 19.000 0.199 0.000 0.822 239 A HN 0.535 nan 8.150 nan 0.000 0.444 240 G N -2.200 106.596 108.800 -0.007 0.000 2.396 240 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.214 240 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.214 240 G C 1.485 176.382 174.900 -0.005 0.000 1.166 240 G CA 0.715 45.761 45.100 -0.091 0.000 0.793 240 G HN 0.600 nan 8.290 nan 0.000 0.533 241 W N 0.920 122.145 121.300 -0.124 0.000 2.338 241 W HA -0.029 4.631 4.660 0.000 0.000 0.304 241 W C 0.941 177.174 176.519 -0.476 0.000 1.212 241 W CA 0.798 57.953 57.345 -0.317 0.000 1.264 241 W CB -0.250 28.949 29.460 -0.436 0.000 1.142 241 W HN 0.234 nan 8.180 nan 0.000 0.512 242 F N 1.444 121.515 119.950 0.202 0.000 2.668 242 F HA 0.103 4.630 4.527 -0.000 0.000 0.297 242 F C 0.299 176.119 175.800 0.033 0.000 1.124 242 F CA 0.199 58.266 58.000 0.111 0.000 1.353 242 F CB -0.581 38.499 39.000 0.133 0.000 0.992 242 F HN -0.248 nan 8.300 nan 0.000 0.524 243 D N 0.767 121.218 120.400 0.086 0.000 2.751 243 D HA -0.215 4.425 4.640 -0.000 0.000 0.233 243 D C 1.058 177.421 176.300 0.105 0.000 1.149 243 D CA 0.627 54.653 54.000 0.043 0.000 0.682 243 D CB -1.343 39.455 40.800 -0.003 0.000 1.068 243 D HN 0.383 nan 8.370 nan 0.000 0.429 244 L N -1.381 119.939 121.223 0.161 0.000 2.477 244 L HA 0.118 4.458 4.340 -0.000 0.000 0.220 244 L C 0.720 177.722 176.870 0.220 0.000 1.106 244 L CA 0.357 55.293 54.840 0.161 0.000 0.851 244 L CB 0.162 42.316 42.059 0.157 0.000 0.994 244 L HN 0.065 nan 8.230 nan 0.000 0.462 245 F N 0.813 120.767 119.950 0.007 0.000 2.617 245 F HA 0.590 5.117 4.527 0.000 0.000 0.325 245 F C 0.247 176.034 175.800 -0.020 0.000 1.179 245 F CA -1.798 56.199 58.000 -0.005 0.000 0.965 245 F CB 0.980 39.953 39.000 -0.045 0.000 1.232 245 F HN -0.174 nan 8.300 nan 0.000 0.461 246 G N 5.848 114.716 108.800 0.113 0.000 2.356 246 G HA2 0.338 4.298 3.960 -0.000 0.000 0.273 246 G HA3 0.338 4.298 3.960 -0.000 0.000 0.273 246 G C 0.083 174.708 174.900 -0.459 0.000 1.213 246 G CA -0.350 44.669 45.100 -0.134 0.000 0.955 246 G HN 0.772 nan 8.290 nan 0.000 0.454 247 M N 2.577 121.882 119.600 -0.492 0.000 2.412 247 M HA 0.143 4.623 4.480 -0.000 0.000 0.315 247 M C 1.708 177.796 176.300 -0.353 0.000 1.092 247 M CA 0.226 55.181 55.300 -0.574 0.000 0.974 247 M CB 0.368 32.766 32.600 -0.336 0.000 1.437 247 M HN 0.806 nan 8.290 nan 0.000 0.524 248 S N 0.361 115.897 115.700 -0.273 0.000 1.476 248 S HA -0.235 4.235 4.470 -0.000 0.000 0.242 248 S C 0.393 174.915 174.600 -0.129 0.000 0.711 248 S CA 1.394 59.513 58.200 -0.135 0.000 1.268 248 S CB -0.811 62.479 63.200 0.150 0.000 1.523 248 S HN 0.548 nan 8.310 nan 0.000 0.510 249 M N 2.324 121.844 119.600 -0.135 0.000 2.255 249 M HA 0.621 5.101 4.480 -0.000 0.000 0.336 249 M C 0.525 176.462 176.300 -0.605 0.000 1.135 249 M CA 0.343 55.409 55.300 -0.391 0.000 1.145 249 M CB 1.113 33.441 32.600 -0.453 0.000 1.473 249 M HN 0.578 nan 8.290 nan 0.000 0.462 250 A N 1.510 123.949 122.820 -0.636 0.000 2.257 250 A HA 0.327 4.647 4.320 -0.000 0.000 0.289 250 A C 0.692 177.823 177.584 -0.756 0.000 1.095 250 A CA -0.730 50.943 52.037 -0.607 0.000 0.836 250 A CB 0.320 19.030 19.000 -0.484 0.000 1.111 250 A HN 0.914 nan 8.150 nan 0.000 0.497 251 N N 0.793 119.046 118.700 -0.745 0.000 2.104 251 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 251 N C 1.780 176.918 175.510 -0.620 0.000 1.024 251 N CA 1.874 54.390 53.050 -0.890 0.000 0.853 251 N CB -0.607 36.919 38.487 -1.603 0.000 1.008 251 N HN 0.777 nan 8.380 nan 0.000 0.424 252 G N 0.495 108.969 108.800 -0.544 0.000 2.418 252 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 252 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 252 G C 1.658 176.390 174.900 -0.280 0.000 1.158 252 G CA 1.152 46.025 45.100 -0.379 0.000 0.771 252 G HN 0.463 nan 8.290 nan 0.000 0.545 253 A N 0.346 122.945 122.820 -0.369 0.000 1.902 253 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 253 A C 2.047 179.491 177.584 -0.232 0.000 1.181 253 A CA 1.741 53.586 52.037 -0.320 0.000 0.623 253 A CB -0.725 17.990 19.000 -0.474 0.000 0.818 253 A HN 0.581 nan 8.150 nan 0.000 0.443 254 H N -0.870 117.968 119.070 -0.386 0.000 2.389 254 H HA 0.023 4.579 4.556 -0.000 0.000 0.299 254 H C 1.924 176.994 175.328 -0.429 0.000 1.081 254 H CA 1.127 56.787 56.048 -0.646 0.000 1.345 254 H CB -0.059 28.959 29.762 -1.239 0.000 1.393 254 H HN 0.423 nan 8.280 nan 0.000 0.520 255 I N 0.554 121.067 120.570 -0.095 0.000 2.315 255 I HA -0.236 3.933 4.170 -0.000 0.000 0.248 255 I C 2.705 178.862 176.117 0.066 0.000 1.117 255 I CA 0.706 62.037 61.300 0.051 0.000 1.404 255 I CB -0.245 37.800 38.000 0.076 0.000 1.071 255 I HN 0.313 nan 8.210 nan 0.000 0.419 256 A N 0.962 123.800 122.820 0.030 0.000 1.902 256 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 256 A C 2.435 180.092 177.584 0.121 0.000 1.181 256 A CA 1.902 53.982 52.037 0.072 0.000 0.623 256 A CB -1.361 17.673 19.000 0.056 0.000 0.818 256 A HN 0.446 nan 8.150 nan 0.000 0.443 257 G N -0.208 108.672 108.800 0.134 0.000 2.421 257 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 257 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 257 G C 1.490 176.543 174.900 0.254 0.000 1.171 257 G CA 1.187 46.417 45.100 0.217 0.000 0.775 257 G HN 0.496 nan 8.290 nan 0.000 0.543 258 L N 1.507 122.892 121.223 0.271 0.000 2.042 258 L HA 0.075 4.414 4.340 -0.000 0.000 0.210 258 L C 3.052 180.058 176.870 0.226 0.000 1.076 258 L CA 2.187 57.207 54.840 0.299 0.000 0.749 258 L CB -0.749 41.510 42.059 0.333 0.000 0.893 258 L HN 0.243 nan 8.230 nan 0.000 0.432 259 A N -1.191 121.737 122.820 0.179 0.000 1.908 259 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 259 A C 2.277 179.960 177.584 0.164 0.000 1.181 259 A CA 2.074 54.199 52.037 0.148 0.000 0.627 259 A CB -1.135 17.934 19.000 0.114 0.000 0.818 259 A HN 0.326 nan 8.150 nan 0.000 0.445 260 V N -0.176 119.845 119.914 0.179 0.000 2.295 260 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 260 V C 2.825 179.054 176.094 0.224 0.000 1.049 260 V CA 2.042 64.453 62.300 0.186 0.000 1.024 260 V CB -1.454 30.483 31.823 0.189 0.000 0.648 260 V HN 0.616 nan 8.190 nan 0.000 0.447 261 G N -0.397 108.556 108.800 0.255 0.000 2.418 261 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 261 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 261 G C 1.593 176.698 174.900 0.342 0.000 1.158 261 G CA 0.905 46.201 45.100 0.326 0.000 0.771 261 G HN 0.454 nan 8.290 nan 0.000 0.545 262 L N 0.594 121.977 121.223 0.265 0.000 2.056 262 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 262 L C 3.427 180.433 176.870 0.227 0.000 1.078 262 L CA 0.988 55.967 54.840 0.231 0.000 0.749 262 L CB -0.445 41.733 42.059 0.198 0.000 0.901 262 L HN 0.311 nan 8.230 nan 0.000 0.433 263 A N -0.123 122.821 122.820 0.208 0.000 1.877 263 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 263 A C 2.296 180.043 177.584 0.271 0.000 1.186 263 A CA 1.797 53.959 52.037 0.209 0.000 0.620 263 A CB -0.482 18.613 19.000 0.158 0.000 0.822 263 A HN 0.340 nan 8.150 nan 0.000 0.443 264 M N -0.721 119.051 119.600 0.286 0.000 2.229 264 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 264 M C 2.457 178.989 176.300 0.388 0.000 1.063 264 M CA 1.229 56.724 55.300 0.325 0.000 1.114 264 M CB -0.318 32.471 32.600 0.315 0.000 1.387 264 M HN 0.500 nan 8.290 nan 0.000 0.420 265 A N -0.138 122.869 122.820 0.313 0.000 1.929 265 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 265 A C 1.940 179.542 177.584 0.029 0.000 1.176 265 A CA 1.089 53.080 52.037 -0.078 0.000 0.628 265 A CB -0.830 17.996 19.000 -0.289 0.000 0.816 265 A HN 0.481 nan 8.150 nan 0.000 0.444 266 F N 0.652 120.604 119.950 0.005 0.000 2.102 266 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 266 F C 2.266 178.077 175.800 0.018 0.000 1.105 266 F CA 1.890 59.892 58.000 0.003 0.000 1.239 266 F CB -0.337 38.681 39.000 0.031 0.000 0.991 266 F HN 0.026 nan 8.300 nan 0.000 0.474 267 V N 0.341 120.330 119.914 0.124 0.000 2.407 267 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 267 V C 1.908 177.986 176.094 -0.026 0.000 1.055 267 V CA 2.257 64.578 62.300 0.036 0.000 1.049 267 V CB -0.669 31.234 31.823 0.134 0.000 0.662 267 V HN 0.267 nan 8.190 nan 0.000 0.455 268 D N 0.091 120.508 120.400 0.028 0.000 2.224 268 D HA -0.069 4.571 4.640 -0.000 0.000 0.205 268 D C 2.099 178.363 176.300 -0.061 0.000 0.965 268 D CA 1.449 55.463 54.000 0.024 0.000 0.852 268 D CB -0.127 40.750 40.800 0.129 0.000 0.947 268 D HN 0.604 nan 8.370 nan 0.000 0.494 269 S N -0.502 115.115 115.700 -0.138 0.000 2.660 269 S HA 0.168 4.638 4.470 -0.000 0.000 0.227 269 S C 0.472 174.935 174.600 -0.228 0.000 0.948 269 S CA -0.535 57.561 58.200 -0.173 0.000 0.948 269 S CB -0.007 63.076 63.200 -0.195 0.000 0.779 269 S HN -0.059 nan 8.310 nan 0.000 0.487 270 L N 0.000 121.088 121.223 -0.225 0.000 2.949 270 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 270 L CA 0.000 54.702 54.840 -0.230 0.000 0.813 270 L CB 0.000 41.906 42.059 -0.256 0.000 0.961 270 L HN 0.000 nan 8.230 nan 0.000 0.502