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 1u4d_1_B DATA FIRST_RESID 117 DATA SEQUENCE LTCLIGEKDL RLLEKLGDGS FGVVRRGEWD APSGKTVSVA VKCLXXXXXX DATA SEQUENCE XXXAMDDFIR EVNAMHSLDH RNLIRLYGVV LTPPMKMVTE LAPLGSLLDR DATA SEQUENCE LRKHQXXXLL GTLSRYAVQV AEGMGYLESK RFIHRDLAAR NLLLATRDLV DATA SEQUENCE KIGDFGLMRA LPQNDDHYVM QEHRKVPFAW CAPESLKTRT FSHASDTWMF DATA SEQUENCE GVTLWEMFTY GQEPWIGLNG SQILHKIDKE GERLPRPEDC PQDIYNVMVQ DATA SEQUENCE CWAHKPEDRP TFVALRDFLL EAQP 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 117 L HA 0.000 nan 4.340 nan 0.000 0.249 117 L C 0.000 176.918 176.870 0.080 0.000 1.165 117 L CA 0.000 54.858 54.840 0.030 0.000 0.813 117 L CB 0.000 42.094 42.059 0.059 0.000 0.961 118 T N 3.578 118.202 114.554 0.116 0.000 2.807 118 T HA 0.749 5.099 4.350 -0.000 0.000 0.279 118 T C -0.229 174.562 174.700 0.151 0.000 0.993 118 T CA -0.352 61.840 62.100 0.152 0.000 0.970 118 T CB 1.004 70.010 68.868 0.230 0.000 0.950 118 T HN 0.794 nan 8.240 nan 0.000 0.441 119 C N 2.442 121.822 119.300 0.134 0.000 2.719 119 C HA 0.786 5.246 4.460 -0.000 0.000 0.327 119 C C -0.100 174.950 174.990 0.100 0.000 1.238 119 C CA -1.490 57.606 59.018 0.131 0.000 1.727 119 C CB -0.054 27.790 27.740 0.174 0.000 2.256 119 C HN 0.851 nan 8.230 nan 0.000 0.489 120 L N 1.914 123.196 121.223 0.097 0.000 2.367 120 L HA 0.458 4.798 4.340 -0.000 0.000 0.275 120 L C -0.158 176.774 176.870 0.104 0.000 1.129 120 L CA 0.146 55.036 54.840 0.083 0.000 0.839 120 L CB 0.224 42.326 42.059 0.073 0.000 1.133 120 L HN 0.639 nan 8.230 nan 0.000 0.453 121 I N 1.570 122.189 120.570 0.083 0.000 2.441 121 I HA 0.371 4.541 4.170 -0.000 0.000 0.295 121 I C 0.806 176.986 176.117 0.106 0.000 0.994 121 I CA -0.377 60.996 61.300 0.122 0.000 1.144 121 I CB 1.972 39.973 38.000 0.002 0.000 1.314 121 I HN 0.614 nan 8.210 nan 0.000 0.445 122 G N 2.742 111.624 108.800 0.136 0.000 2.403 122 G HA2 0.091 4.051 3.960 -0.000 0.000 0.259 122 G HA3 0.091 4.051 3.960 -0.000 0.000 0.259 122 G C 0.652 175.610 174.900 0.097 0.000 1.244 122 G CA -0.155 45.006 45.100 0.100 0.000 0.849 122 G HN 0.776 nan 8.290 nan 0.000 0.532 123 E N 1.679 121.920 120.200 0.067 0.000 2.171 123 E HA -0.169 4.181 4.350 -0.000 0.000 0.197 123 E C 2.081 178.723 176.600 0.070 0.000 0.997 123 E CA 1.517 57.953 56.400 0.059 0.000 0.810 123 E CB 0.017 29.741 29.700 0.039 0.000 0.738 123 E HN 0.627 nan 8.360 nan 0.000 0.467 124 K N -0.066 120.374 120.400 0.068 0.000 2.439 124 K HA -0.055 4.265 4.320 -0.000 0.000 0.197 124 K C 0.465 177.116 176.600 0.084 0.000 1.041 124 K CA 0.993 57.318 56.287 0.064 0.000 0.970 124 K CB 0.185 32.714 32.500 0.048 0.000 0.773 124 K HN 0.162 nan 8.250 nan 0.000 0.479 125 D N 0.321 120.796 120.400 0.126 0.000 2.339 125 D HA 0.054 4.694 4.640 -0.000 0.000 0.217 125 D C -0.091 176.362 176.300 0.255 0.000 1.050 125 D CA 0.410 54.515 54.000 0.174 0.000 0.856 125 D CB 0.274 41.210 40.800 0.227 0.000 0.922 125 D HN 0.077 nan 8.370 nan 0.000 0.518 126 L N 1.325 122.660 121.223 0.187 0.000 2.325 126 L HA 0.396 4.735 4.340 -0.000 0.000 0.281 126 L C -0.009 176.925 176.870 0.106 0.000 1.004 126 L CA -0.731 54.208 54.840 0.166 0.000 0.823 126 L CB 1.625 43.750 42.059 0.109 0.000 1.236 126 L HN -0.340 nan 8.230 nan 0.000 0.415 127 R N 5.130 125.691 120.500 0.101 0.000 2.229 127 R HA 0.526 4.866 4.340 -0.000 0.000 0.332 127 R C -0.846 175.492 176.300 0.063 0.000 0.989 127 R CA -0.616 55.526 56.100 0.069 0.000 0.842 127 R CB 1.364 31.699 30.300 0.059 0.000 1.119 127 R HN 0.533 nan 8.270 nan 0.000 0.456 128 L N 4.879 126.131 121.223 0.049 0.000 2.289 128 L HA 0.455 4.795 4.340 -0.000 0.000 0.285 128 L C 0.698 177.587 176.870 0.032 0.000 1.049 128 L CA -0.454 54.410 54.840 0.040 0.000 0.804 128 L CB 0.795 42.874 42.059 0.034 0.000 1.195 128 L HN 0.309 nan 8.230 nan 0.000 0.428 129 L N 1.439 122.679 121.223 0.029 0.000 2.884 129 L HA 0.406 4.746 4.340 -0.000 0.000 0.199 129 L C 0.656 177.535 176.870 0.015 0.000 1.828 129 L CA -0.885 53.968 54.840 0.022 0.000 2.124 129 L CB 0.161 42.234 42.059 0.023 0.000 2.736 129 L HN 0.603 nan 8.230 nan 0.000 0.592 130 E N 1.174 121.381 120.200 0.011 0.000 2.390 130 E HA 0.094 4.443 4.350 -0.000 0.000 0.261 130 E C -1.070 175.530 176.600 0.000 0.000 1.076 130 E CA -0.423 55.981 56.400 0.006 0.000 0.905 130 E CB 0.533 30.235 29.700 0.004 0.000 0.984 130 E HN 0.269 nan 8.360 nan 0.000 0.427 131 K N 2.206 122.604 120.400 -0.004 0.000 2.484 131 K HA 0.039 4.359 4.320 -0.000 0.000 0.280 131 K C 0.831 177.421 176.600 -0.016 0.000 1.013 131 K CA 0.086 56.366 56.287 -0.012 0.000 1.029 131 K CB 0.520 33.012 32.500 -0.012 0.000 0.902 131 K HN 0.481 nan 8.250 nan 0.000 0.481 132 L N 1.284 122.491 121.223 -0.025 0.000 2.463 132 L HA 0.168 4.508 4.340 -0.000 0.000 0.219 132 L C 1.083 177.929 176.870 -0.039 0.000 1.088 132 L CA 0.139 54.961 54.840 -0.030 0.000 0.849 132 L CB 0.256 42.293 42.059 -0.037 0.000 1.012 132 L HN 0.952 nan 8.230 nan 0.000 0.468 133 G N -1.342 107.430 108.800 -0.047 0.000 2.317 133 G HA2 0.096 4.056 3.960 -0.000 0.000 0.293 133 G HA3 0.096 4.056 3.960 -0.000 0.000 0.293 133 G C -2.091 172.768 174.900 -0.068 0.000 1.287 133 G CA -0.761 44.306 45.100 -0.055 0.000 0.850 133 G HN -0.197 nan 8.290 nan 0.000 0.515 134 D N -0.095 120.260 120.400 -0.077 0.000 2.193 134 D HA 0.594 5.234 4.640 -0.000 0.000 0.249 134 D C 0.440 176.663 176.300 -0.128 0.000 1.034 134 D CA 0.398 54.346 54.000 -0.087 0.000 0.902 134 D CB 1.836 42.593 40.800 -0.071 0.000 1.182 134 D HN 0.698 nan 8.370 nan 0.000 0.436 135 G N -0.807 107.898 108.800 -0.158 0.000 2.600 135 G HA2 0.356 4.316 3.960 -0.000 0.000 0.303 135 G HA3 0.356 4.316 3.960 -0.000 0.000 0.303 135 G C 0.971 175.731 174.900 -0.233 0.000 1.253 135 G CA -0.373 44.580 45.100 -0.245 0.000 0.974 135 G HN 0.339 nan 8.290 nan 0.000 0.483 136 S N -0.404 115.127 115.700 -0.281 0.000 2.359 136 S HA -0.083 4.387 4.470 -0.000 0.000 0.222 136 S C 0.817 175.392 174.600 -0.042 0.000 1.038 136 S CA 1.525 59.628 58.200 -0.162 0.000 1.051 136 S CB -0.704 62.413 63.200 -0.138 0.000 0.944 136 S HN 1.015 nan 8.310 nan 0.000 0.433 137 F N 0.771 120.719 119.950 -0.004 0.000 2.492 137 F HA 0.793 5.320 4.527 -0.000 0.000 0.327 137 F C 0.634 176.446 175.800 0.020 0.000 1.079 137 F CA -0.986 57.026 58.000 0.021 0.000 0.967 137 F CB 0.616 39.654 39.000 0.064 0.000 1.169 137 F HN 0.573 nan 8.300 nan 0.000 0.472 138 G N 1.293 110.183 108.800 0.151 0.000 2.960 138 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.267 138 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.267 138 G C -0.660 174.198 174.900 -0.070 0.000 1.492 138 G CA -0.561 44.580 45.100 0.069 0.000 0.953 138 G HN 1.033 nan 8.290 nan 0.000 0.555 139 V N -0.234 119.663 119.914 -0.028 0.000 2.963 139 V HA 0.364 4.484 4.120 -0.000 0.000 0.306 139 V C 1.123 177.173 176.094 -0.075 0.000 1.077 139 V CA -0.217 62.054 62.300 -0.047 0.000 1.124 139 V CB 1.386 33.200 31.823 -0.015 0.000 0.987 139 V HN 0.810 nan 8.190 nan 0.000 0.487 140 V N 5.184 125.049 119.914 -0.083 0.000 2.417 140 V HA 0.523 4.643 4.120 -0.000 0.000 0.291 140 V C 0.076 176.141 176.094 -0.047 0.000 1.024 140 V CA -0.654 61.597 62.300 -0.081 0.000 0.861 140 V CB 1.523 33.282 31.823 -0.108 0.000 0.985 140 V HN 0.817 nan 8.190 nan 0.000 0.436 141 R N 2.719 123.201 120.500 -0.029 0.000 2.599 141 R HA 0.527 4.866 4.340 -0.000 0.000 0.295 141 R C -0.204 176.094 176.300 -0.003 0.000 0.963 141 R CA -0.870 55.223 56.100 -0.011 0.000 0.883 141 R CB 2.334 32.636 30.300 0.003 0.000 1.171 141 R HN 0.672 nan 8.270 nan 0.000 0.450 142 R N 0.847 121.349 120.500 0.003 0.000 2.643 142 R HA 0.349 4.689 4.340 -0.000 0.000 0.270 142 R C -0.366 175.953 176.300 0.031 0.000 1.061 142 R CA 0.385 56.495 56.100 0.017 0.000 1.107 142 R CB 0.713 31.022 30.300 0.016 0.000 0.999 142 R HN 0.827 nan 8.270 nan 0.000 0.460 143 G N 1.488 110.318 108.800 0.051 0.000 2.645 143 G HA2 0.275 4.235 3.960 -0.000 0.000 0.292 143 G HA3 0.275 4.235 3.960 -0.000 0.000 0.292 143 G C -1.677 173.282 174.900 0.098 0.000 1.415 143 G CA -0.526 44.615 45.100 0.068 0.000 0.785 143 G HN 0.526 nan 8.290 nan 0.000 0.483 144 E N -0.659 119.610 120.200 0.116 0.000 2.248 144 E HA 0.365 4.714 4.350 -0.000 0.000 0.267 144 E C -1.811 174.928 176.600 0.232 0.000 0.877 144 E CA -0.716 55.772 56.400 0.147 0.000 0.759 144 E CB 2.819 32.574 29.700 0.091 0.000 1.182 144 E HN 0.399 nan 8.360 nan 0.000 0.418 145 W N 4.527 125.831 121.300 0.008 0.000 2.475 145 W HA 0.307 4.967 4.660 -0.000 0.000 0.320 145 W C -1.155 175.351 176.519 -0.021 0.000 1.022 145 W CA -1.067 56.278 57.345 -0.001 0.000 1.240 145 W CB 0.923 30.380 29.460 -0.005 0.000 1.328 145 W HN 0.308 nan 8.180 nan 0.000 0.439 146 D N 5.591 125.926 120.400 -0.109 0.000 2.435 146 D HA 0.318 4.958 4.640 -0.000 0.000 0.230 146 D C 0.510 176.408 176.300 -0.671 0.000 1.215 146 D CA 0.302 54.122 54.000 -0.300 0.000 0.947 146 D CB 0.603 41.336 40.800 -0.113 0.000 1.048 146 D HN 0.431 nan 8.370 nan 0.000 0.512 147 A N 3.621 125.833 122.820 -1.013 0.000 2.327 147 A HA 0.349 4.669 4.320 -0.000 0.000 0.255 147 A C -1.301 175.975 177.584 -0.514 0.000 1.099 147 A CA -0.896 50.431 52.037 -1.182 0.000 0.801 147 A CB 0.294 18.524 19.000 -1.283 0.000 1.062 147 A HN 0.223 nan 8.150 nan 0.000 0.496 148 P HA -0.046 nan 4.420 nan 0.000 0.231 148 P C 1.473 178.681 177.300 -0.153 0.000 1.168 148 P CA 1.258 64.256 63.100 -0.170 0.000 0.779 148 P CB -0.048 31.602 31.700 -0.084 0.000 0.844 149 S N -0.504 115.079 115.700 -0.195 0.000 2.409 149 S HA -0.193 4.276 4.470 -0.000 0.000 0.237 149 S C 1.965 176.485 174.600 -0.133 0.000 1.060 149 S CA 1.799 59.905 58.200 -0.156 0.000 1.052 149 S CB -1.752 61.335 63.200 -0.188 0.000 0.871 149 S HN 0.345 nan 8.310 nan 0.000 0.465 150 G N 0.529 109.234 108.800 -0.158 0.000 2.231 150 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.206 150 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.206 150 G C -0.057 174.760 174.900 -0.139 0.000 0.996 150 G CA 0.130 45.155 45.100 -0.124 0.000 0.645 150 G HN 0.762 nan 8.290 nan 0.000 0.498 151 K N 1.289 121.578 120.400 -0.184 0.000 2.156 151 K HA 0.646 4.965 4.320 -0.000 0.000 0.250 151 K C 0.359 176.828 176.600 -0.219 0.000 0.955 151 K CA 0.128 56.314 56.287 -0.169 0.000 0.855 151 K CB 1.141 33.548 32.500 -0.154 0.000 1.101 151 K HN 0.237 nan 8.250 nan 0.000 0.434 152 T N -0.281 114.185 114.554 -0.146 0.000 2.799 152 T HA 0.433 4.783 4.350 -0.000 0.000 0.286 152 T C -0.467 174.186 174.700 -0.079 0.000 0.973 152 T CA -0.756 61.270 62.100 -0.122 0.000 1.035 152 T CB 0.976 69.812 68.868 -0.053 0.000 0.932 152 T HN 0.161 nan 8.240 nan 0.000 0.469 153 V N 3.771 123.658 119.914 -0.045 0.000 2.459 153 V HA 0.425 4.545 4.120 -0.000 0.000 0.295 153 V C 0.567 176.746 176.094 0.142 0.000 1.029 153 V CA -0.916 61.405 62.300 0.036 0.000 0.874 153 V CB 1.791 33.650 31.823 0.059 0.000 0.985 153 V HN 1.087 nan 8.190 nan 0.000 0.438 154 S N 3.649 119.423 115.700 0.123 0.000 2.531 154 S HA 0.511 4.981 4.470 -0.000 0.000 0.279 154 S C -0.068 174.655 174.600 0.205 0.000 1.305 154 S CA -0.393 57.889 58.200 0.136 0.000 1.058 154 S CB 0.902 64.159 63.200 0.095 0.000 0.899 154 S HN 0.836 nan 8.310 nan 0.000 0.493 155 V N 0.002 120.029 119.914 0.188 0.000 3.130 155 V HA 1.024 5.143 4.120 -0.000 0.000 0.310 155 V C -0.412 175.736 176.094 0.091 0.000 1.158 155 V CA -1.382 61.037 62.300 0.199 0.000 1.029 155 V CB 1.539 33.498 31.823 0.226 0.000 1.057 155 V HN 0.860 nan 8.190 nan 0.000 0.436 156 A N 1.141 123.985 122.820 0.040 0.000 2.340 156 A HA 0.920 5.240 4.320 -0.000 0.000 0.331 156 A C -0.797 176.772 177.584 -0.024 0.000 1.140 156 A CA -0.754 51.279 52.037 -0.007 0.000 0.801 156 A CB 1.764 20.738 19.000 -0.045 0.000 1.234 156 A HN 1.484 nan 8.150 nan 0.000 0.469 157 V N 2.281 122.181 119.914 -0.022 0.000 2.482 157 V HA 0.335 4.455 4.120 -0.000 0.000 0.295 157 V C -0.176 175.909 176.094 -0.016 0.000 1.026 157 V CA -0.606 61.687 62.300 -0.012 0.000 0.856 157 V CB 1.488 33.317 31.823 0.010 0.000 1.001 157 V HN 0.931 nan 8.190 nan 0.000 0.424 158 K N 3.760 124.152 120.400 -0.013 0.000 2.248 158 K HA 0.494 4.814 4.320 -0.000 0.000 0.281 158 K C -0.803 175.872 176.600 0.126 0.000 1.054 158 K CA -0.226 56.031 56.287 -0.050 0.000 0.903 158 K CB 0.679 33.070 32.500 -0.183 0.000 1.077 158 K HN 0.745 nan 8.250 nan 0.000 0.474 159 C N 6.239 125.607 119.300 0.113 0.000 2.265 159 C HA 0.674 5.133 4.460 -0.000 0.000 0.332 159 C C -0.676 174.542 174.990 0.380 0.000 1.248 159 C CA -0.659 58.483 59.018 0.205 0.000 1.727 159 C CB -1.032 26.766 27.740 0.096 0.000 2.348 159 C HN 0.927 nan 8.230 nan 0.000 0.519 171 M N 1.578 121.120 119.600 -0.098 0.000 2.080 171 M HA -0.081 4.399 4.480 -0.000 0.000 0.260 171 M C 1.052 177.349 176.300 -0.005 0.000 1.068 171 M CA 2.915 58.155 55.300 -0.099 0.000 1.109 171 M CB -0.825 31.720 32.600 -0.090 0.000 1.342 171 M HN 0.491 nan 8.290 nan 0.000 0.405 172 D N -0.040 120.363 120.400 0.006 0.000 2.178 172 D HA -0.139 4.501 4.640 -0.000 0.000 0.202 172 D C 1.505 177.834 176.300 0.049 0.000 0.974 172 D CA 1.362 55.381 54.000 0.032 0.000 0.841 172 D CB -0.225 40.592 40.800 0.027 0.000 0.953 172 D HN 0.419 nan 8.370 nan 0.000 0.478 173 D N -0.287 120.142 120.400 0.049 0.000 2.117 173 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 173 D C 1.628 177.970 176.300 0.071 0.000 0.987 173 D CA 0.511 54.551 54.000 0.067 0.000 0.829 173 D CB -0.374 40.482 40.800 0.093 0.000 0.961 173 D HN 0.208 nan 8.370 nan 0.000 0.460 174 F N 1.177 121.018 119.950 -0.182 0.000 2.075 174 F HA -0.124 4.404 4.527 0.000 0.000 0.297 174 F C 2.182 177.934 175.800 -0.081 0.000 1.113 174 F CA 1.275 59.115 58.000 -0.266 0.000 1.218 174 F CB -0.213 38.470 39.000 -0.529 0.000 0.984 174 F HN -0.142 nan 8.300 nan 0.000 0.472 175 I N 0.048 120.705 120.570 0.145 0.000 2.315 175 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 175 I C 2.666 178.774 176.117 -0.015 0.000 1.117 175 I CA 1.162 62.495 61.300 0.055 0.000 1.404 175 I CB -0.511 37.550 38.000 0.101 0.000 1.071 175 I HN 0.139 nan 8.210 nan 0.000 0.419 176 R N 0.915 121.421 120.500 0.010 0.000 2.091 176 R HA -0.246 4.094 4.340 -0.000 0.000 0.238 176 R C 2.237 178.527 176.300 -0.017 0.000 1.136 176 R CA 1.983 58.090 56.100 0.011 0.000 0.959 176 R CB -0.162 30.157 30.300 0.032 0.000 0.856 176 R HN 0.391 nan 8.270 nan 0.000 0.437 177 E N -0.361 119.815 120.200 -0.039 0.000 2.107 177 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 177 E C 1.876 178.415 176.600 -0.103 0.000 0.982 177 E CA 0.986 57.357 56.400 -0.048 0.000 0.809 177 E CB 0.192 29.896 29.700 0.007 0.000 0.756 177 E HN 0.167 nan 8.360 nan 0.000 0.459 178 V N 2.011 121.810 119.914 -0.192 0.000 2.295 178 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 178 V C 2.064 178.110 176.094 -0.080 0.000 1.049 178 V CA 1.895 64.080 62.300 -0.192 0.000 1.024 178 V CB -0.588 31.058 31.823 -0.295 0.000 0.648 178 V HN 0.341 nan 8.190 nan 0.000 0.447 179 N N 0.402 119.064 118.700 -0.064 0.000 2.084 179 N HA -0.113 4.627 4.740 -0.000 0.000 0.190 179 N C 1.914 177.442 175.510 0.030 0.000 1.030 179 N CA 1.677 54.715 53.050 -0.020 0.000 0.849 179 N CB -0.593 37.889 38.487 -0.008 0.000 1.012 179 N HN 0.477 nan 8.380 nan 0.000 0.423 180 A N 1.533 124.348 122.820 -0.009 0.000 1.851 180 A HA -0.140 4.179 4.320 -0.000 0.000 0.216 180 A C 2.307 179.729 177.584 -0.270 0.000 1.195 180 A CA 1.679 53.645 52.037 -0.119 0.000 0.622 180 A CB -0.643 18.242 19.000 -0.192 0.000 0.831 180 A HN 0.222 nan 8.150 nan 0.000 0.444 181 M N -1.732 117.740 119.600 -0.213 0.000 2.213 181 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 181 M C 2.103 178.347 176.300 -0.094 0.000 1.062 181 M CA 1.876 57.042 55.300 -0.222 0.000 1.105 181 M CB -0.531 32.005 32.600 -0.107 0.000 1.385 181 M HN 0.792 nan 8.290 nan 0.000 0.417 182 H N 0.077 119.085 119.070 -0.104 0.000 2.423 182 H HA -0.067 4.489 4.556 -0.000 0.000 0.297 182 H C 1.720 177.040 175.328 -0.014 0.000 1.075 182 H CA 1.629 57.650 56.048 -0.045 0.000 1.342 182 H CB 0.169 29.917 29.762 -0.023 0.000 1.395 182 H HN 0.324 nan 8.280 nan 0.000 0.530 183 S N 0.666 116.430 115.700 0.107 0.000 2.768 183 S HA 0.216 4.686 4.470 -0.000 0.000 0.246 183 S C -0.149 174.482 174.600 0.051 0.000 1.006 183 S CA -0.578 57.671 58.200 0.082 0.000 1.075 183 S CB -0.631 62.697 63.200 0.213 0.000 0.786 183 S HN 0.299 nan 8.310 nan 0.000 0.468 184 L N 1.477 122.687 121.223 -0.022 0.000 2.409 184 L HA 0.593 4.933 4.340 -0.000 0.000 0.272 184 L C -1.329 175.539 176.870 -0.003 0.000 0.980 184 L CA -0.523 54.343 54.840 0.044 0.000 0.826 184 L CB 2.075 44.040 42.059 -0.157 0.000 1.268 184 L HN 0.189 nan 8.230 nan 0.000 0.407 185 D N 1.918 122.321 120.400 0.006 0.000 2.319 185 D HA 0.300 4.940 4.640 -0.000 0.000 0.237 185 D C -1.323 174.720 176.300 -0.428 0.000 1.353 185 D CA -0.150 53.764 54.000 -0.143 0.000 0.992 185 D CB 0.779 41.542 40.800 -0.061 0.000 1.368 185 D HN 0.399 nan 8.370 nan 0.000 0.564 186 H N 2.531 121.296 119.070 -0.508 0.000 2.954 186 H HA 0.286 4.842 4.556 -0.000 0.000 0.361 186 H C 0.724 175.892 175.328 -0.267 0.000 1.122 186 H CA -0.575 55.131 56.048 -0.570 0.000 1.217 186 H CB 1.768 30.992 29.762 -0.896 0.000 1.776 186 H HN 0.442 nan 8.280 nan 0.000 0.533 187 R N 2.470 122.979 120.500 0.016 0.000 2.241 187 R HA -0.044 4.296 4.340 -0.000 0.000 0.224 187 R C -0.441 175.948 176.300 0.147 0.000 1.101 187 R CA 1.692 57.836 56.100 0.072 0.000 0.995 187 R CB -0.151 30.151 30.300 0.003 0.000 0.870 187 R HN 0.341 nan 8.270 nan 0.000 0.463 188 N N 0.362 119.213 118.700 0.251 0.000 2.279 188 N HA 0.248 4.988 4.740 -0.000 0.000 0.226 188 N C -1.055 174.421 175.510 -0.057 0.000 1.126 188 N CA -0.143 52.902 53.050 -0.009 0.000 0.846 188 N CB 0.684 39.104 38.487 -0.113 0.000 1.050 188 N HN 0.077 nan 8.380 nan 0.000 0.502 189 L N 1.061 122.284 121.223 0.001 0.000 2.381 189 L HA 0.473 4.813 4.340 -0.000 0.000 0.274 189 L C -0.289 176.629 176.870 0.080 0.000 0.988 189 L CA -1.066 53.828 54.840 0.091 0.000 0.824 189 L CB 1.905 44.011 42.059 0.078 0.000 1.263 189 L HN -0.010 nan 8.230 nan 0.000 0.410 190 I N 3.118 123.748 120.570 0.099 0.000 2.821 190 I HA -0.034 4.135 4.170 -0.000 0.000 0.294 190 I C 0.846 176.975 176.117 0.021 0.000 1.210 190 I CA 0.641 61.945 61.300 0.007 0.000 1.430 190 I CB -0.044 37.911 38.000 -0.075 0.000 1.356 190 I HN 0.690 nan 8.210 nan 0.000 0.563 191 R N 5.262 125.689 120.500 -0.122 0.000 2.441 191 R HA 0.289 4.629 4.340 -0.000 0.000 0.284 191 R C -0.666 175.443 176.300 -0.318 0.000 1.070 191 R CA -0.802 55.182 56.100 -0.194 0.000 1.047 191 R CB 0.864 31.028 30.300 -0.227 0.000 1.016 191 R HN 0.422 nan 8.270 nan 0.000 0.477 192 L N 5.080 126.179 121.223 -0.206 0.000 2.281 192 L HA 0.173 4.513 4.340 -0.000 0.000 0.285 192 L C -0.395 176.391 176.870 -0.141 0.000 1.074 192 L CA 0.329 55.055 54.840 -0.189 0.000 0.817 192 L CB 0.852 42.862 42.059 -0.083 0.000 1.168 192 L HN 0.736 nan 8.230 nan 0.000 0.434 193 Y N 4.006 124.249 120.300 -0.094 0.000 2.301 193 Y HA 0.420 4.970 4.550 -0.000 0.000 0.295 193 Y C 1.456 177.253 175.900 -0.171 0.000 1.119 193 Y CA 0.019 58.041 58.100 -0.130 0.000 1.162 193 Y CB 0.375 38.669 38.460 -0.276 0.000 1.046 193 Y HN 0.699 nan 8.280 nan 0.000 0.538 194 G N -0.684 108.074 108.800 -0.070 0.000 2.488 194 G HA2 0.410 4.369 3.960 -0.000 0.000 0.301 194 G HA3 0.410 4.369 3.960 -0.000 0.000 0.301 194 G C -2.273 172.591 174.900 -0.059 0.000 1.339 194 G CA -0.412 44.642 45.100 -0.075 0.000 0.803 194 G HN -0.062 nan 8.290 nan 0.000 0.482 195 V N -0.628 119.287 119.914 0.001 0.000 2.876 195 V HA 0.782 4.902 4.120 -0.000 0.000 0.312 195 V C -1.035 175.106 176.094 0.078 0.000 1.085 195 V CA -0.741 61.607 62.300 0.080 0.000 0.945 195 V CB 1.971 33.884 31.823 0.149 0.000 1.017 195 V HN 0.852 nan 8.190 nan 0.000 0.428 196 V N 7.723 127.700 119.914 0.105 0.000 2.328 196 V HA 0.350 4.470 4.120 -0.000 0.000 0.278 196 V C 0.820 176.951 176.094 0.063 0.000 1.021 196 V CA -0.181 62.160 62.300 0.068 0.000 0.838 196 V CB 1.161 33.011 31.823 0.047 0.000 0.999 196 V HN 0.874 nan 8.190 nan 0.000 0.447 197 L N 3.185 124.433 121.223 0.043 0.000 2.558 197 L HA 0.083 4.423 4.340 -0.000 0.000 0.225 197 L C 1.374 178.225 176.870 -0.033 0.000 1.128 197 L CA 0.205 55.046 54.840 0.001 0.000 0.868 197 L CB -0.124 41.948 42.059 0.022 0.000 1.006 197 L HN 0.801 nan 8.230 nan 0.000 0.454 198 T N -1.100 113.445 114.554 -0.015 0.000 2.799 198 T HA 0.218 4.567 4.350 -0.000 0.000 0.296 198 T C -2.408 172.264 174.700 -0.047 0.000 0.947 198 T CA -1.614 60.472 62.100 -0.024 0.000 1.141 198 T CB 0.276 69.141 68.868 -0.004 0.000 0.891 198 T HN -0.156 nan 8.240 nan 0.000 0.533 199 P HA 0.123 nan 4.420 nan 0.000 0.263 199 P C -1.962 175.311 177.300 -0.045 0.000 1.175 199 P CA -0.818 62.236 63.100 -0.077 0.000 0.761 199 P CB -0.370 31.287 31.700 -0.071 0.000 0.794 200 P HA 0.196 nan 4.420 nan 0.000 0.276 200 P C -0.382 176.871 177.300 -0.079 0.000 1.230 200 P CA 0.048 63.109 63.100 -0.064 0.000 0.776 200 P CB 0.655 32.337 31.700 -0.029 0.000 0.888 201 M N 2.392 121.886 119.600 -0.178 0.000 2.241 201 M HA 0.251 4.731 4.480 -0.000 0.000 0.335 201 M C 0.548 176.830 176.300 -0.030 0.000 1.122 201 M CA 0.368 55.532 55.300 -0.227 0.000 1.164 201 M CB 0.622 32.833 32.600 -0.649 0.000 1.459 201 M HN 0.253 nan 8.290 nan 0.000 0.461 202 K N 2.066 122.564 120.400 0.164 0.000 2.469 202 K HA 0.602 4.922 4.320 -0.000 0.000 0.254 202 K C -1.370 175.468 176.600 0.398 0.000 0.939 202 K CA -0.604 55.867 56.287 0.307 0.000 0.812 202 K CB 2.589 35.172 32.500 0.138 0.000 1.301 202 K HN 0.608 nan 8.250 nan 0.000 0.433 203 M N 2.288 122.084 119.600 0.327 0.000 2.157 203 M HA 0.290 4.770 4.480 -0.000 0.000 0.354 203 M C -0.806 175.496 176.300 0.004 0.000 1.170 203 M CA -0.964 54.393 55.300 0.094 0.000 1.060 203 M CB 1.600 34.203 32.600 0.006 0.000 1.615 203 M HN 0.222 nan 8.290 nan 0.000 0.460 204 V N 2.933 122.805 119.914 -0.070 0.000 2.347 204 V HA 0.475 4.595 4.120 -0.000 0.000 0.280 204 V C 0.248 176.259 176.094 -0.138 0.000 1.021 204 V CA -0.539 61.687 62.300 -0.123 0.000 0.847 204 V CB 1.234 32.885 31.823 -0.287 0.000 0.990 204 V HN 0.955 nan 8.190 nan 0.000 0.444 205 T N 0.695 115.159 114.554 -0.150 0.000 2.930 205 T HA 0.572 4.921 4.350 -0.000 0.000 0.290 205 T C -0.188 174.282 174.700 -0.384 0.000 1.052 205 T CA -0.766 61.139 62.100 -0.324 0.000 1.017 205 T CB 1.747 70.482 68.868 -0.222 0.000 1.137 205 T HN 0.707 nan 8.240 nan 0.000 0.511 206 E N 0.337 120.100 120.200 -0.730 0.000 2.708 206 E HA 0.014 4.364 4.350 -0.000 0.000 0.260 206 E C -0.843 175.705 176.600 -0.088 0.000 0.937 206 E CA -0.353 55.843 56.400 -0.340 0.000 0.953 206 E CB 0.221 29.740 29.700 -0.301 0.000 0.915 206 E HN 0.555 nan 8.360 nan 0.000 0.487 207 L N 4.387 125.636 121.223 0.043 0.000 2.292 207 L HA 0.444 4.784 4.340 -0.000 0.000 0.284 207 L C -0.710 176.165 176.870 0.009 0.000 1.065 207 L CA -0.001 54.853 54.840 0.024 0.000 0.806 207 L CB 1.284 43.382 42.059 0.065 0.000 1.175 207 L HN 0.558 nan 8.230 nan 0.000 0.431 208 A N 6.677 129.484 122.820 -0.022 0.000 2.341 208 A HA 0.587 4.907 4.320 -0.000 0.000 0.326 208 A C -1.898 175.675 177.584 -0.019 0.000 1.402 208 A CA -1.201 50.820 52.037 -0.027 0.000 0.957 208 A CB 0.004 18.970 19.000 -0.057 0.000 1.151 208 A HN 0.755 nan 8.150 nan 0.000 0.533 209 P HA -0.118 nan 4.420 nan 0.000 0.220 209 P C 1.004 178.301 177.300 -0.004 0.000 1.148 209 P CA 0.871 63.973 63.100 0.003 0.000 0.803 209 P CB 0.152 31.860 31.700 0.014 0.000 0.782 210 L N -2.501 118.716 121.223 -0.010 0.000 2.599 210 L HA 0.209 4.549 4.340 -0.000 0.000 0.230 210 L C 1.411 178.268 176.870 -0.022 0.000 1.141 210 L CA 0.384 55.219 54.840 -0.009 0.000 0.877 210 L CB -1.345 40.711 42.059 -0.006 0.000 1.009 210 L HN 0.120 nan 8.230 nan 0.000 0.447 211 G N 0.471 109.251 108.800 -0.034 0.000 2.598 211 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.244 211 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.244 211 G C -0.024 174.840 174.900 -0.059 0.000 1.302 211 G CA -0.061 45.014 45.100 -0.042 0.000 0.903 211 G HN 0.249 nan 8.290 nan 0.000 0.575 212 S N -0.452 115.215 115.700 -0.054 0.000 2.525 212 S HA 0.263 4.733 4.470 -0.000 0.000 0.285 212 S C 1.631 176.196 174.600 -0.058 0.000 1.283 212 S CA 0.468 58.631 58.200 -0.061 0.000 1.072 212 S CB 0.821 63.995 63.200 -0.043 0.000 0.867 212 S HN 1.713 nan 8.310 nan 0.000 0.492 213 L N 6.352 127.523 121.223 -0.087 0.000 2.046 213 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 213 L C 1.968 178.818 176.870 -0.033 0.000 1.077 213 L CA 1.792 56.579 54.840 -0.089 0.000 0.747 213 L CB -0.935 41.030 42.059 -0.156 0.000 0.896 213 L HN 0.810 nan 8.230 nan 0.000 0.432 214 L N -0.370 120.842 121.223 -0.018 0.000 2.017 214 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 214 L C 2.092 178.978 176.870 0.027 0.000 1.073 214 L CA 1.961 56.812 54.840 0.017 0.000 0.745 214 L CB -1.010 41.074 42.059 0.040 0.000 0.894 214 L HN 0.311 nan 8.230 nan 0.000 0.432 215 D N -0.640 119.769 120.400 0.015 0.000 2.104 215 D HA -0.195 4.445 4.640 -0.000 0.000 0.194 215 D C 2.354 178.674 176.300 0.034 0.000 0.994 215 D CA 1.175 55.188 54.000 0.023 0.000 0.830 215 D CB -0.148 40.657 40.800 0.009 0.000 0.959 215 D HN 0.318 nan 8.370 nan 0.000 0.452 216 R N 0.036 120.553 120.500 0.028 0.000 2.081 216 R HA -0.020 4.320 4.340 -0.000 0.000 0.235 216 R C 2.461 178.812 176.300 0.085 0.000 1.131 216 R CA 0.586 56.718 56.100 0.053 0.000 0.960 216 R CB -0.247 30.080 30.300 0.044 0.000 0.856 216 R HN 0.222 nan 8.270 nan 0.000 0.436 217 L N -0.231 121.030 121.223 0.062 0.000 2.201 217 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 217 L C 2.350 179.292 176.870 0.121 0.000 1.105 217 L CA 1.085 55.974 54.840 0.083 0.000 0.775 217 L CB -0.251 41.828 42.059 0.033 0.000 0.913 217 L HN 0.142 nan 8.230 nan 0.000 0.440 218 R N 0.362 120.916 120.500 0.089 0.000 2.189 218 R HA -0.048 4.292 4.340 -0.000 0.000 0.218 218 R C 0.657 177.003 176.300 0.076 0.000 1.074 218 R CA 0.692 56.841 56.100 0.081 0.000 0.991 218 R CB 0.057 30.396 30.300 0.064 0.000 0.883 218 R HN 0.281 nan 8.270 nan 0.000 0.457 219 K N 0.287 120.737 120.400 0.084 0.000 3.129 219 K HA 0.143 4.463 4.320 -0.000 0.000 0.224 219 K C -0.925 175.726 176.600 0.085 0.000 1.249 219 K CA -0.075 56.250 56.287 0.063 0.000 1.177 219 K CB 0.474 33.001 32.500 0.043 0.000 1.393 219 K HN 0.117 nan 8.250 nan 0.000 0.459 220 H N 0.069 119.128 119.070 -0.019 0.000 2.980 220 H HA 0.178 4.734 4.556 -0.000 0.000 0.367 220 H C -0.879 174.381 175.328 -0.115 0.000 1.206 220 H CA -0.708 55.310 56.048 -0.051 0.000 1.126 220 H CB 1.464 31.213 29.762 -0.023 0.000 1.838 220 H HN 0.082 nan 8.280 nan 0.000 0.552 226 L N -0.363 120.858 121.223 -0.003 0.000 2.012 226 L HA -0.116 4.223 4.340 -0.000 0.000 0.210 226 L C 2.288 179.151 176.870 -0.012 0.000 1.073 226 L CA 2.008 56.861 54.840 0.022 0.000 0.748 226 L CB -0.897 41.232 42.059 0.117 0.000 0.891 226 L HN 0.504 nan 8.230 nan 0.000 0.431 227 G N -1.041 107.742 108.800 -0.029 0.000 2.418 227 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.217 227 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.217 227 G C 1.577 176.395 174.900 -0.137 0.000 1.158 227 G CA 1.254 46.328 45.100 -0.044 0.000 0.771 227 G HN 0.285 nan 8.290 nan 0.000 0.545 228 T N 1.449 115.864 114.554 -0.232 0.000 2.708 228 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 228 T C 2.448 176.721 174.700 -0.711 0.000 1.037 228 T CA 1.005 62.826 62.100 -0.464 0.000 1.146 228 T CB -0.250 68.348 68.868 -0.451 0.000 0.865 228 T HN 0.159 nan 8.240 nan 0.000 0.435 229 L N 0.997 121.886 121.223 -0.557 0.000 2.042 229 L HA -0.129 4.210 4.340 -0.000 0.000 0.210 229 L C 2.851 179.624 176.870 -0.161 0.000 1.076 229 L CA 1.138 55.658 54.840 -0.532 0.000 0.749 229 L CB -0.735 40.693 42.059 -1.051 0.000 0.893 229 L HN 0.247 nan 8.230 nan 0.000 0.432 230 S N -0.392 115.327 115.700 0.033 0.000 2.382 230 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 230 S C 2.034 176.691 174.600 0.095 0.000 1.027 230 S CA 1.156 59.466 58.200 0.184 0.000 0.991 230 S CB -0.248 63.048 63.200 0.161 0.000 0.823 230 S HN 0.381 nan 8.310 nan 0.000 0.469 231 R N -0.124 120.369 120.500 -0.011 0.000 2.075 231 R HA -0.021 4.319 4.340 -0.000 0.000 0.232 231 R C 2.016 178.393 176.300 0.127 0.000 1.126 231 R CA 1.221 57.334 56.100 0.022 0.000 0.963 231 R CB -0.395 29.875 30.300 -0.050 0.000 0.858 231 R HN 0.376 nan 8.270 nan 0.000 0.435 232 Y N 0.630 120.948 120.300 0.030 0.000 2.207 232 Y HA -0.151 4.399 4.550 -0.000 0.000 0.287 232 Y C 2.439 178.392 175.900 0.088 0.000 1.156 232 Y CA 0.558 58.676 58.100 0.029 0.000 1.182 232 Y CB -0.977 37.467 38.460 -0.026 0.000 0.979 232 Y HN 0.111 nan 8.280 nan 0.000 0.521 233 A N -0.203 122.784 122.820 0.277 0.000 1.858 233 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 233 A C 2.539 180.331 177.584 0.347 0.000 1.190 233 A CA 1.944 54.169 52.037 0.312 0.000 0.617 233 A CB -1.214 17.962 19.000 0.294 0.000 0.827 233 A HN 0.209 nan 8.150 nan 0.000 0.443 234 V N 0.266 120.326 119.914 0.244 0.000 2.282 234 V HA -0.381 3.739 4.120 -0.000 0.000 0.249 234 V C 2.679 178.868 176.094 0.158 0.000 1.057 234 V CA 2.465 64.876 62.300 0.184 0.000 1.032 234 V CB -1.028 30.874 31.823 0.132 0.000 0.645 234 V HN 0.665 nan 8.190 nan 0.000 0.447 235 Q N -0.809 119.087 119.800 0.160 0.000 2.119 235 Q HA -0.136 4.204 4.340 -0.000 0.000 0.201 235 Q C 2.334 178.372 176.000 0.062 0.000 0.972 235 Q CA 1.604 57.473 55.803 0.111 0.000 0.847 235 Q CB -0.271 28.540 28.738 0.121 0.000 0.903 235 Q HN 0.565 nan 8.270 nan 0.000 0.433 236 V N 0.992 120.988 119.914 0.137 0.000 2.358 236 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 236 V C 2.272 178.373 176.094 0.011 0.000 1.047 236 V CA 1.746 64.123 62.300 0.129 0.000 1.035 236 V CB -0.899 31.122 31.823 0.331 0.000 0.658 236 V HN 0.380 nan 8.190 nan 0.000 0.452 237 A N -0.310 122.541 122.820 0.052 0.000 1.933 237 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 237 A C 2.154 179.679 177.584 -0.099 0.000 1.175 237 A CA 1.939 53.887 52.037 -0.148 0.000 0.628 237 A CB -0.424 18.564 19.000 -0.020 0.000 0.814 237 A HN 0.633 nan 8.150 nan 0.000 0.444 238 E N -0.813 119.362 120.200 -0.042 0.000 2.106 238 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 238 E C 2.117 178.583 176.600 -0.224 0.000 0.984 238 E CA 0.767 57.150 56.400 -0.028 0.000 0.806 238 E CB -0.311 29.437 29.700 0.080 0.000 0.750 238 E HN 0.600 nan 8.360 nan 0.000 0.458 239 G N 0.605 109.171 108.800 -0.392 0.000 2.421 239 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 239 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 239 G C 1.495 176.192 174.900 -0.338 0.000 1.143 239 G CA 0.337 45.079 45.100 -0.596 0.000 0.784 239 G HN 0.044 nan 8.290 nan 0.000 0.541 240 M N 1.160 120.508 119.600 -0.420 0.000 2.200 240 M HA 0.079 4.559 4.480 -0.000 0.000 0.265 240 M C 2.805 178.819 176.300 -0.478 0.000 1.066 240 M CA 1.118 56.011 55.300 -0.680 0.000 1.127 240 M CB -1.465 30.165 32.600 -1.617 0.000 1.379 240 M HN 0.257 nan 8.290 nan 0.000 0.420 241 G N -1.005 107.656 108.800 -0.232 0.000 2.442 241 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 241 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 241 G C 1.538 176.459 174.900 0.035 0.000 1.141 241 G CA 0.703 45.804 45.100 0.002 0.000 0.763 241 G HN 0.444 nan 8.290 nan 0.000 0.554 242 Y N 1.056 121.323 120.300 -0.055 0.000 2.145 242 Y HA -0.028 4.522 4.550 -0.000 0.000 0.286 242 Y C 2.614 178.527 175.900 0.022 0.000 1.145 242 Y CA 1.358 59.482 58.100 0.039 0.000 1.148 242 Y CB -0.251 38.314 38.460 0.175 0.000 0.981 242 Y HN 0.107 nan 8.280 nan 0.000 0.507 243 L N 0.275 121.522 121.223 0.039 0.000 2.012 243 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 243 L C 2.608 179.507 176.870 0.049 0.000 1.073 243 L CA 2.095 56.963 54.840 0.048 0.000 0.748 243 L CB -0.729 41.370 42.059 0.066 0.000 0.891 243 L HN 0.359 nan 8.230 nan 0.000 0.431 244 E N 0.366 120.539 120.200 -0.046 0.000 2.077 244 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 244 E C 2.249 178.733 176.600 -0.194 0.000 0.989 244 E CA 1.682 57.945 56.400 -0.229 0.000 0.800 244 E CB 0.016 29.586 29.700 -0.216 0.000 0.746 244 E HN 0.517 nan 8.360 nan 0.000 0.452 245 S N 0.388 116.005 115.700 -0.138 0.000 2.400 245 S HA -0.143 4.327 4.470 -0.000 0.000 0.232 245 S C 1.656 176.174 174.600 -0.136 0.000 1.025 245 S CA 1.154 59.277 58.200 -0.129 0.000 0.993 245 S CB -0.210 62.918 63.200 -0.120 0.000 0.808 245 S HN 0.215 nan 8.310 nan 0.000 0.478 246 K N 0.651 120.959 120.400 -0.152 0.000 2.417 246 K HA 0.271 4.591 4.320 -0.000 0.000 0.196 246 K C -0.053 176.456 176.600 -0.151 0.000 1.023 246 K CA -0.115 56.101 56.287 -0.117 0.000 1.122 246 K CB 0.099 32.574 32.500 -0.042 0.000 0.850 246 K HN 0.319 nan 8.250 nan 0.000 0.521 247 R N -0.342 120.139 120.500 -0.032 0.000 3.878 247 R HA -0.159 4.181 4.340 -0.000 0.000 0.330 247 R C -0.846 175.439 176.300 -0.026 0.000 1.186 247 R CA 0.552 56.684 56.100 0.054 0.000 0.885 247 R CB -2.465 27.801 30.300 -0.057 0.000 1.377 247 R HN 0.041 nan 8.270 nan 0.000 0.523 248 F N 1.684 121.725 119.950 0.151 0.000 2.394 248 F HA 0.439 4.966 4.527 -0.000 0.000 0.340 248 F C 1.405 177.332 175.800 0.211 0.000 1.105 248 F CA -1.042 57.020 58.000 0.105 0.000 1.124 248 F CB 0.823 39.829 39.000 0.010 0.000 1.145 248 F HN 0.007 nan 8.300 nan 0.000 0.505 249 I N 0.712 121.463 120.570 0.302 0.000 2.412 249 I HA 0.345 4.515 4.170 -0.000 0.000 0.296 249 I C 0.784 177.041 176.117 0.233 0.000 0.987 249 I CA -0.608 60.852 61.300 0.267 0.000 1.180 249 I CB 1.619 39.710 38.000 0.151 0.000 1.340 249 I HN 0.664 nan 8.210 nan 0.000 0.455 250 H N 6.364 125.544 119.070 0.183 0.000 2.317 250 H HA 0.081 4.637 4.556 -0.000 0.000 0.304 250 H C 0.737 176.118 175.328 0.088 0.000 1.067 250 H CA 1.732 57.868 56.048 0.147 0.000 1.352 250 H CB 0.423 30.285 29.762 0.166 0.000 1.398 250 H HN 0.805 nan 8.280 nan 0.000 0.510 251 R N -0.614 120.054 120.500 0.279 0.000 3.840 251 R HA -0.167 4.173 4.340 -0.000 0.000 0.464 251 R C -0.510 175.904 176.300 0.190 0.000 0.986 251 R CA 1.162 57.368 56.100 0.177 0.000 1.305 251 R CB -1.573 28.584 30.300 -0.239 0.000 1.950 251 R HN 0.351 nan 8.270 nan 0.000 0.526 252 D N 0.231 120.836 120.400 0.341 0.000 3.007 252 D HA 0.165 4.805 4.640 -0.000 0.000 0.363 252 D C -1.032 175.477 176.300 0.349 0.000 1.474 252 D CA -0.383 53.754 54.000 0.228 0.000 0.767 252 D CB 0.376 41.166 40.800 -0.016 0.000 1.227 252 D HN 0.014 nan 8.370 nan 0.000 0.471 253 L N 1.573 123.026 121.223 0.382 0.000 2.410 253 L HA 0.689 5.029 4.340 -0.000 0.000 0.273 253 L C -0.383 176.604 176.870 0.195 0.000 1.152 253 L CA 0.254 55.194 54.840 0.168 0.000 0.855 253 L CB 0.671 42.845 42.059 0.191 0.000 1.129 253 L HN 0.216 nan 8.230 nan 0.000 0.463 254 A N 3.625 126.506 122.820 0.102 0.000 2.583 254 A HA 0.646 4.966 4.320 -0.000 0.000 0.292 254 A C 0.338 177.979 177.584 0.095 0.000 1.045 254 A CA -0.126 51.982 52.037 0.118 0.000 0.672 254 A CB 0.173 18.973 19.000 -0.333 0.000 1.283 254 A HN 1.032 nan 8.150 nan 0.000 0.419 255 A N 0.891 123.825 122.820 0.189 0.000 1.972 255 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 255 A C 1.903 179.499 177.584 0.021 0.000 1.169 255 A CA 1.962 54.059 52.037 0.099 0.000 0.635 255 A CB -0.617 18.465 19.000 0.138 0.000 0.810 255 A HN 1.178 nan 8.150 nan 0.000 0.446 256 R N -0.757 119.746 120.500 0.005 0.000 2.241 256 R HA -0.048 4.292 4.340 -0.000 0.000 0.224 256 R C 0.434 176.683 176.300 -0.085 0.000 1.101 256 R CA 1.553 57.623 56.100 -0.048 0.000 0.995 256 R CB -0.450 29.804 30.300 -0.076 0.000 0.870 256 R HN 0.331 nan 8.270 nan 0.000 0.463 257 N N 0.466 119.113 118.700 -0.089 0.000 2.230 257 N HA 0.183 4.922 4.740 -0.000 0.000 0.202 257 N C -0.484 174.946 175.510 -0.132 0.000 1.119 257 N CA 0.143 53.123 53.050 -0.117 0.000 0.851 257 N CB 0.532 38.964 38.487 -0.092 0.000 0.990 257 N HN 0.185 nan 8.380 nan 0.000 0.497 258 L N 1.299 122.457 121.223 -0.109 0.000 2.275 258 L HA 0.451 4.790 4.340 -0.000 0.000 0.288 258 L C -0.242 176.543 176.870 -0.143 0.000 1.046 258 L CA -0.425 54.338 54.840 -0.128 0.000 0.805 258 L CB 1.329 43.320 42.059 -0.114 0.000 1.193 258 L HN -0.230 nan 8.230 nan 0.000 0.426 259 L N 4.700 125.831 121.223 -0.153 0.000 2.341 259 L HA 0.498 4.838 4.340 -0.000 0.000 0.278 259 L C -0.488 176.289 176.870 -0.155 0.000 1.005 259 L CA -0.617 54.140 54.840 -0.139 0.000 0.818 259 L CB 2.164 44.148 42.059 -0.125 0.000 1.259 259 L HN 0.469 nan 8.230 nan 0.000 0.418 260 L N 2.851 123.987 121.223 -0.146 0.000 2.283 260 L HA 0.311 4.651 4.340 -0.000 0.000 0.287 260 L C 1.158 177.984 176.870 -0.072 0.000 1.073 260 L CA -0.075 54.682 54.840 -0.138 0.000 0.822 260 L CB 1.498 43.476 42.059 -0.135 0.000 1.186 260 L HN 0.859 nan 8.230 nan 0.000 0.436 261 A N 2.843 125.630 122.820 -0.056 0.000 1.872 261 A HA 0.005 4.325 4.320 -0.000 0.000 0.214 261 A C 1.157 178.740 177.584 -0.002 0.000 1.187 261 A CA 1.665 53.690 52.037 -0.021 0.000 0.614 261 A CB -0.150 18.844 19.000 -0.010 0.000 0.826 261 A HN 0.706 nan 8.150 nan 0.000 0.442 262 T N -5.360 109.197 114.554 0.006 0.000 2.693 262 T HA 0.499 4.849 4.350 -0.000 0.000 0.278 262 T C 0.608 175.335 174.700 0.046 0.000 0.994 262 T CA -0.445 61.671 62.100 0.026 0.000 1.033 262 T CB 1.122 70.012 68.868 0.037 0.000 1.342 262 T HN 0.118 nan 8.240 nan 0.000 0.538 263 R N -0.036 120.507 120.500 0.071 0.000 2.189 263 R HA 0.059 4.399 4.340 -0.000 0.000 0.223 263 R C 0.853 177.274 176.300 0.201 0.000 1.092 263 R CA 1.636 57.808 56.100 0.119 0.000 0.989 263 R CB -0.218 30.137 30.300 0.093 0.000 0.876 263 R HN 0.658 nan 8.270 nan 0.000 0.457 264 D N -0.983 119.510 120.400 0.155 0.000 2.392 264 D HA 0.047 4.687 4.640 -0.000 0.000 0.206 264 D C -0.663 175.764 176.300 0.212 0.000 1.046 264 D CA 0.235 54.349 54.000 0.190 0.000 0.865 264 D CB 0.588 41.447 40.800 0.098 0.000 0.969 264 D HN -0.077 nan 8.370 nan 0.000 0.509 265 L N 1.032 122.327 121.223 0.121 0.000 2.349 265 L HA 0.541 4.881 4.340 -0.000 0.000 0.278 265 L C -1.355 175.493 176.870 -0.035 0.000 0.996 265 L CA -0.949 53.929 54.840 0.062 0.000 0.825 265 L CB 1.789 43.873 42.059 0.042 0.000 1.243 265 L HN -0.246 nan 8.230 nan 0.000 0.412 266 V N 5.764 125.628 119.914 -0.083 0.000 2.628 266 V HA 0.660 4.780 4.120 -0.000 0.000 0.306 266 V C -0.761 175.270 176.094 -0.106 0.000 1.045 266 V CA -0.486 61.697 62.300 -0.195 0.000 0.905 266 V CB 1.958 33.534 31.823 -0.413 0.000 0.997 266 V HN 0.879 nan 8.190 nan 0.000 0.436 267 K N 5.978 126.310 120.400 -0.115 0.000 2.371 267 K HA 0.602 4.922 4.320 -0.000 0.000 0.251 267 K C -1.255 175.279 176.600 -0.110 0.000 0.934 267 K CA -0.658 55.579 56.287 -0.084 0.000 0.798 267 K CB 2.586 35.047 32.500 -0.065 0.000 1.204 267 K HN 0.577 nan 8.250 nan 0.000 0.427 268 I N 1.914 122.428 120.570 -0.093 0.000 2.371 268 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 268 I C 0.760 176.734 176.117 -0.239 0.000 1.028 268 I CA 0.006 61.223 61.300 -0.138 0.000 1.345 268 I CB 1.193 39.136 38.000 -0.095 0.000 1.407 268 I HN 0.733 nan 8.210 nan 0.000 0.501 269 G N 2.844 111.419 108.800 -0.375 0.000 3.175 269 G HA2 0.343 4.303 3.960 -0.000 0.000 0.255 269 G HA3 0.343 4.303 3.960 -0.000 0.000 0.255 269 G C -0.705 173.761 174.900 -0.723 0.000 1.352 269 G CA -0.370 44.344 45.100 -0.644 0.000 1.037 269 G HN 0.609 nan 8.290 nan 0.000 0.556 270 D N -1.372 118.630 120.400 -0.663 0.000 3.357 270 D HA -0.169 4.471 4.640 -0.000 0.000 0.238 270 D C 0.043 176.076 176.300 -0.444 0.000 1.126 270 D CA 0.348 54.081 54.000 -0.445 0.000 0.984 270 D CB -1.192 39.456 40.800 -0.254 0.000 0.925 270 D HN 0.312 nan 8.370 nan 0.000 0.414 271 F N -0.268 119.584 119.950 -0.163 0.000 2.645 271 F HA 0.284 4.811 4.527 -0.000 0.000 0.300 271 F C 2.330 177.986 175.800 -0.241 0.000 1.115 271 F CA -0.135 57.718 58.000 -0.246 0.000 1.355 271 F CB 0.548 39.438 39.000 -0.183 0.000 1.026 271 F HN 0.357 nan 8.300 nan 0.000 0.536 272 G N 0.426 109.157 108.800 -0.114 0.000 2.448 272 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.219 272 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.219 272 G C 1.403 176.233 174.900 -0.118 0.000 1.127 272 G CA 0.635 45.685 45.100 -0.083 0.000 0.766 272 G HN 0.408 nan 8.290 nan 0.000 0.552 273 L N -0.311 120.787 121.223 -0.209 0.000 2.693 273 L HA 0.400 4.740 4.340 -0.000 0.000 0.235 273 L C 1.211 177.926 176.870 -0.258 0.000 1.127 273 L CA -0.456 54.237 54.840 -0.244 0.000 0.914 273 L CB 0.121 42.008 42.059 -0.287 0.000 1.193 273 L HN 0.210 nan 8.230 nan 0.000 0.502 274 M N 1.230 120.701 119.600 -0.215 0.000 2.250 274 M HA 0.068 4.548 4.480 -0.000 0.000 0.337 274 M C -0.509 175.736 176.300 -0.093 0.000 1.161 274 M CA 0.937 56.156 55.300 -0.136 0.000 1.088 274 M CB 0.280 32.823 32.600 -0.096 0.000 1.639 274 M HN 0.002 nan 8.290 nan 0.000 0.447 275 R N 3.344 123.822 120.500 -0.037 0.000 2.604 275 R HA 0.566 4.906 4.340 -0.000 0.000 0.281 275 R C -1.270 175.102 176.300 0.120 0.000 1.020 275 R CA -0.740 55.313 56.100 -0.078 0.000 0.899 275 R CB 1.659 31.588 30.300 -0.619 0.000 1.205 275 R HN 0.849 nan 8.270 nan 0.000 0.450 276 A N 3.372 126.237 122.820 0.076 0.000 2.388 276 A HA 0.464 4.784 4.320 -0.000 0.000 0.257 276 A C -0.053 177.513 177.584 -0.030 0.000 1.095 276 A CA -0.303 51.592 52.037 -0.237 0.000 0.791 276 A CB 0.345 19.135 19.000 -0.350 0.000 1.029 276 A HN 0.592 nan 8.150 nan 0.000 0.489 277 L N 3.439 124.621 121.223 -0.069 0.000 2.275 277 L HA 0.334 4.674 4.340 -0.000 0.000 0.288 277 L C -1.916 174.937 176.870 -0.028 0.000 1.046 277 L CA -1.886 52.967 54.840 0.021 0.000 0.805 277 L CB 1.448 43.497 42.059 -0.016 0.000 1.193 277 L HN 0.520 nan 8.230 nan 0.000 0.426 278 P HA 0.033 nan 4.420 nan 0.000 0.269 278 P C 0.096 177.369 177.300 -0.046 0.000 1.217 278 P CA -0.306 62.767 63.100 -0.046 0.000 0.783 278 P CB 0.632 32.294 31.700 -0.065 0.000 0.898 279 Q N 1.104 120.879 119.800 -0.041 0.000 2.082 279 Q HA -0.272 4.068 4.340 -0.000 0.000 0.211 279 Q C 1.705 177.689 176.000 -0.026 0.000 1.002 279 Q CA 2.407 58.192 55.803 -0.031 0.000 0.868 279 Q CB -0.739 27.983 28.738 -0.027 0.000 0.931 279 Q HN 0.472 nan 8.270 nan 0.000 0.414 280 N N 0.417 119.096 118.700 -0.036 0.000 2.006 280 N HA -0.092 4.648 4.740 -0.000 0.000 0.196 280 N C -0.148 175.338 175.510 -0.039 0.000 1.057 280 N CA 1.252 54.280 53.050 -0.036 0.000 0.853 280 N CB -0.219 38.239 38.487 -0.049 0.000 1.051 280 N HN 0.248 nan 8.380 nan 0.000 0.423 281 D N 0.254 120.611 120.400 -0.073 0.000 2.382 281 D HA -0.020 4.620 4.640 -0.000 0.000 0.240 281 D C 0.135 176.407 176.300 -0.046 0.000 1.146 281 D CA 0.296 54.229 54.000 -0.112 0.000 0.897 281 D CB 0.740 41.413 40.800 -0.212 0.000 1.197 281 D HN 0.413 nan 8.370 nan 0.000 0.432 282 D N -0.765 119.635 120.400 0.000 0.000 2.433 282 D HA -0.056 4.584 4.640 -0.000 0.000 0.211 282 D C 0.526 176.896 176.300 0.117 0.000 1.114 282 D CA 0.253 54.291 54.000 0.063 0.000 0.837 282 D CB 0.214 41.082 40.800 0.114 0.000 0.984 282 D HN 0.514 nan 8.370 nan 0.000 0.505 283 H N -2.592 116.492 119.070 0.023 0.000 2.949 283 H HA 0.589 5.145 4.556 -0.000 0.000 0.356 283 H C -1.854 173.549 175.328 0.126 0.000 1.212 283 H CA -1.010 55.083 56.048 0.074 0.000 1.136 283 H CB 1.133 30.931 29.762 0.060 0.000 1.869 283 H HN -0.085 nan 8.280 nan 0.000 0.556 284 Y N 0.834 121.217 120.300 0.138 0.000 2.386 284 Y HA 0.377 4.927 4.550 -0.000 0.000 0.334 284 Y C -1.202 174.821 175.900 0.205 0.000 1.002 284 Y CA -0.728 57.425 58.100 0.089 0.000 1.068 284 Y CB 1.857 40.357 38.460 0.067 0.000 1.203 284 Y HN 0.553 nan 8.280 nan 0.000 0.443 285 V N 6.978 127.077 119.914 0.309 0.000 2.546 285 V HA 0.259 4.378 4.120 -0.000 0.000 0.284 285 V C 0.284 176.593 176.094 0.358 0.000 1.050 285 V CA -0.551 61.941 62.300 0.320 0.000 0.981 285 V CB 1.318 33.249 31.823 0.180 0.000 0.990 285 V HN 0.858 nan 8.190 nan 0.000 0.474 286 M N 4.268 124.056 119.600 0.314 0.000 2.185 286 M HA 0.296 4.776 4.480 -0.000 0.000 0.357 286 M C 0.269 176.653 176.300 0.139 0.000 1.260 286 M CA -0.151 55.236 55.300 0.146 0.000 1.124 286 M CB 0.616 33.203 32.600 -0.022 0.000 1.600 286 M HN 0.700 nan 8.290 nan 0.000 0.467 287 Q N 2.405 122.276 119.800 0.118 0.000 2.432 287 Q HA -0.058 4.281 4.340 -0.000 0.000 0.264 287 Q C 0.350 176.422 176.000 0.120 0.000 1.035 287 Q CA 0.337 56.232 55.803 0.153 0.000 0.908 287 Q CB 0.671 29.556 28.738 0.245 0.000 1.280 287 Q HN 0.740 nan 8.270 nan 0.000 0.455 288 E N 0.352 120.670 120.200 0.197 0.000 2.216 288 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 288 E C 1.591 178.279 176.600 0.147 0.000 0.988 288 E CA 0.518 57.010 56.400 0.153 0.000 0.834 288 E CB 0.170 29.953 29.700 0.138 0.000 0.772 288 E HN 0.604 nan 8.360 nan 0.000 0.479 289 H N -0.074 119.019 119.070 0.039 0.000 2.547 289 H HA 0.128 4.684 4.556 -0.000 0.000 0.272 289 H C 0.284 175.621 175.328 0.016 0.000 0.989 289 H CA 0.192 56.257 56.048 0.028 0.000 1.214 289 H CB -0.134 29.642 29.762 0.023 0.000 1.389 289 H HN -0.082 nan 8.280 nan 0.000 0.577 290 R N 0.920 121.166 120.500 -0.424 0.000 2.500 290 R HA 0.467 4.806 4.340 -0.000 0.000 0.277 290 R C -0.407 175.799 176.300 -0.156 0.000 1.026 290 R CA -0.549 55.346 56.100 -0.340 0.000 1.058 290 R CB 1.553 31.636 30.300 -0.362 0.000 1.078 290 R HN 0.124 nan 8.270 nan 0.000 0.509 291 K N 1.225 121.537 120.400 -0.146 0.000 2.468 291 K HA 0.397 4.717 4.320 -0.000 0.000 0.252 291 K C -1.649 174.873 176.600 -0.130 0.000 0.932 291 K CA -0.609 55.607 56.287 -0.119 0.000 0.794 291 K CB 2.047 34.468 32.500 -0.132 0.000 1.241 291 K HN 0.273 nan 8.250 nan 0.000 0.428 292 V N 4.821 124.681 119.914 -0.090 0.000 2.487 292 V HA 0.402 4.522 4.120 -0.000 0.000 0.298 292 V C -2.290 173.745 176.094 -0.097 0.000 1.028 292 V CA -2.025 60.245 62.300 -0.050 0.000 0.860 292 V CB 1.569 33.469 31.823 0.129 0.000 0.991 292 V HN 0.800 nan 8.190 nan 0.000 0.427 293 P HA 0.131 nan 4.420 nan 0.000 0.266 293 P C 0.307 177.731 177.300 0.207 0.000 1.195 293 P CA 0.005 63.055 63.100 -0.084 0.000 0.768 293 P CB 0.311 31.975 31.700 -0.060 0.000 0.838 294 F N 1.760 121.890 119.950 0.301 0.000 2.234 294 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 294 F C 2.344 178.327 175.800 0.305 0.000 1.087 294 F CA 1.477 59.624 58.000 0.244 0.000 1.340 294 F CB -1.567 37.518 39.000 0.142 0.000 1.031 294 F HN 0.324 nan 8.300 nan 0.000 0.500 295 A N -1.059 122.112 122.820 0.585 0.000 2.121 295 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 295 A C 1.873 179.632 177.584 0.290 0.000 1.154 295 A CA 0.761 53.036 52.037 0.397 0.000 0.679 295 A CB -1.057 18.035 19.000 0.153 0.000 0.795 295 A HN 0.590 nan 8.150 nan 0.000 0.458 296 W N -1.254 120.231 121.300 0.310 0.000 3.197 296 W HA 0.143 4.803 4.660 0.000 0.000 0.274 296 W C -0.062 176.708 176.519 0.417 0.000 1.297 296 W CA -0.768 56.785 57.345 0.347 0.000 1.662 296 W CB -0.221 29.408 29.460 0.283 0.000 1.106 296 W HN 0.099 nan 8.180 nan 0.000 0.663 297 C N 1.497 121.093 119.300 0.493 0.000 2.452 297 C HA 0.595 5.055 4.460 -0.000 0.000 0.379 297 C C 1.193 176.074 174.990 -0.182 0.000 1.275 297 C CA -0.755 58.398 59.018 0.226 0.000 2.056 297 C CB 0.069 27.924 27.740 0.192 0.000 2.506 297 C HN 0.205 nan 8.230 nan 0.000 0.560 298 A N 5.564 128.013 122.820 -0.618 0.000 2.448 298 A HA 0.282 4.602 4.320 -0.000 0.000 0.239 298 A C -1.172 175.878 177.584 -0.890 0.000 1.080 298 A CA -0.480 50.706 52.037 -1.418 0.000 0.779 298 A CB -0.312 18.129 19.000 -0.931 0.000 1.026 298 A HN 0.723 nan 8.150 nan 0.000 0.499 299 P HA -0.238 nan 4.420 nan 0.000 0.215 299 P C 1.365 178.439 177.300 -0.377 0.000 1.157 299 P CA 1.795 64.592 63.100 -0.504 0.000 0.874 299 P CB 0.013 31.467 31.700 -0.411 0.000 0.790 300 E N -0.345 119.607 120.200 -0.413 0.000 2.265 300 E HA -0.112 4.238 4.350 -0.000 0.000 0.196 300 E C 1.594 178.011 176.600 -0.306 0.000 0.996 300 E CA 1.405 57.618 56.400 -0.313 0.000 0.832 300 E CB -1.110 28.408 29.700 -0.303 0.000 0.756 300 E HN 0.177 nan 8.360 nan 0.000 0.491 301 S N 1.163 116.608 115.700 -0.425 0.000 2.371 301 S HA 0.056 4.526 4.470 -0.000 0.000 0.224 301 S C 2.141 176.625 174.600 -0.193 0.000 1.029 301 S CA 0.730 58.626 58.200 -0.507 0.000 0.978 301 S CB -0.214 62.474 63.200 -0.853 0.000 0.833 301 S HN 0.207 nan 8.310 nan 0.000 0.466 302 L N 1.029 122.154 121.223 -0.163 0.000 2.093 302 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 302 L C 2.396 179.223 176.870 -0.072 0.000 1.085 302 L CA 1.185 55.983 54.840 -0.069 0.000 0.755 302 L CB -0.368 41.624 42.059 -0.112 0.000 0.904 302 L HN 0.247 nan 8.230 nan 0.000 0.435 303 K N -0.514 119.822 120.400 -0.105 0.000 2.044 303 K HA -0.030 4.290 4.320 -0.000 0.000 0.204 303 K C 1.536 178.112 176.600 -0.041 0.000 1.045 303 K CA 1.765 58.005 56.287 -0.078 0.000 0.951 303 K CB 0.028 32.472 32.500 -0.093 0.000 0.738 303 K HN 0.341 nan 8.250 nan 0.000 0.443 304 T N -2.005 112.522 114.554 -0.044 0.000 3.231 304 T HA 0.293 4.643 4.350 -0.000 0.000 0.292 304 T C -0.039 174.692 174.700 0.052 0.000 1.001 304 T CA -0.566 61.533 62.100 -0.002 0.000 0.920 304 T CB 0.232 69.087 68.868 -0.021 0.000 1.140 304 T HN 0.140 nan 8.240 nan 0.000 0.525 305 R N 0.661 121.203 120.500 0.071 0.000 3.641 305 R HA -0.118 4.222 4.340 -0.000 0.000 0.286 305 R C -0.787 175.681 176.300 0.280 0.000 1.153 305 R CA 0.828 57.058 56.100 0.216 0.000 0.775 305 R CB -2.892 27.554 30.300 0.243 0.000 1.215 305 R HN 0.461 nan 8.270 nan 0.000 0.474 306 T N 0.940 115.519 114.554 0.041 0.000 2.780 306 T HA 0.531 4.881 4.350 -0.000 0.000 0.294 306 T C -0.109 174.518 174.700 -0.122 0.000 0.949 306 T CA 0.144 62.284 62.100 0.067 0.000 1.074 306 T CB 0.509 69.322 68.868 -0.092 0.000 0.910 306 T HN 0.104 nan 8.240 nan 0.000 0.501 307 F N 1.731 121.762 119.950 0.136 0.000 2.551 307 F HA 0.656 5.183 4.527 -0.000 0.000 0.316 307 F C 0.679 176.562 175.800 0.139 0.000 1.089 307 F CA -0.643 57.432 58.000 0.125 0.000 0.915 307 F CB 2.223 41.293 39.000 0.116 0.000 1.186 307 F HN 0.704 nan 8.300 nan 0.000 0.456 308 S N -0.246 115.602 115.700 0.247 0.000 2.757 308 S HA 0.350 4.820 4.470 -0.000 0.000 0.285 308 S C 0.044 174.722 174.600 0.129 0.000 1.196 308 S CA -0.809 57.466 58.200 0.125 0.000 0.856 308 S CB 1.250 64.515 63.200 0.107 0.000 1.212 308 S HN 0.610 nan 8.310 nan 0.000 0.516 309 H N 0.385 119.588 119.070 0.222 0.000 2.389 309 H HA 0.153 4.708 4.556 -0.000 0.000 0.299 309 H C 2.361 177.821 175.328 0.219 0.000 1.081 309 H CA 1.855 58.055 56.048 0.253 0.000 1.345 309 H CB -0.722 29.165 29.762 0.209 0.000 1.393 309 H HN 0.743 nan 8.280 nan 0.000 0.520 310 A N 0.954 123.923 122.820 0.247 0.000 1.930 310 A HA -0.161 4.158 4.320 -0.000 0.000 0.217 310 A C 2.687 180.407 177.584 0.226 0.000 1.175 310 A CA 1.772 53.914 52.037 0.175 0.000 0.627 310 A CB -0.549 18.520 19.000 0.114 0.000 0.815 310 A HN 0.520 nan 8.150 nan 0.000 0.443 311 S N -0.008 115.815 115.700 0.206 0.000 2.402 311 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 311 S C 1.363 176.206 174.600 0.404 0.000 1.021 311 S CA 1.399 59.732 58.200 0.222 0.000 0.974 311 S CB -0.448 62.757 63.200 0.010 0.000 0.800 311 S HN 0.464 nan 8.310 nan 0.000 0.484 312 D N 1.596 122.271 120.400 0.458 0.000 2.178 312 D HA -0.019 4.621 4.640 -0.000 0.000 0.201 312 D C 1.973 178.675 176.300 0.671 0.000 0.980 312 D CA 1.458 55.812 54.000 0.590 0.000 0.842 312 D CB -0.735 40.465 40.800 0.666 0.000 0.948 312 D HN 0.446 nan 8.370 nan 0.000 0.472 313 T N 0.251 115.052 114.554 0.412 0.000 2.777 313 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 313 T C 1.612 176.533 174.700 0.368 0.000 1.040 313 T CA 0.699 62.891 62.100 0.154 0.000 1.141 313 T CB -0.196 68.586 68.868 -0.143 0.000 0.868 313 T HN 0.337 nan 8.240 nan 0.000 0.444 314 W N 1.867 123.321 121.300 0.256 0.000 2.335 314 W HA -0.135 4.525 4.660 -0.000 0.000 0.311 314 W C 1.808 178.597 176.519 0.450 0.000 1.213 314 W CA 1.317 58.873 57.345 0.351 0.000 1.274 314 W CB -0.550 29.080 29.460 0.283 0.000 1.148 314 W HN 0.307 nan 8.180 nan 0.000 0.498 315 M N -0.851 119.191 119.600 0.736 0.000 2.319 315 M HA -0.149 4.331 4.480 -0.000 0.000 0.265 315 M C 2.099 178.724 176.300 0.541 0.000 1.068 315 M CA 1.305 57.007 55.300 0.670 0.000 1.118 315 M CB -0.903 32.079 32.600 0.637 0.000 1.395 315 M HN -0.120 nan 8.290 nan 0.000 0.435 316 F N 1.292 121.471 119.950 0.382 0.000 2.113 316 F HA -0.022 4.505 4.527 -0.000 0.000 0.297 316 F C 2.203 178.111 175.800 0.180 0.000 1.103 316 F CA 1.755 59.939 58.000 0.306 0.000 1.248 316 F CB -0.808 38.450 39.000 0.430 0.000 0.999 316 F HN 0.071 nan 8.300 nan 0.000 0.475 317 G N 0.210 109.038 108.800 0.047 0.000 2.446 317 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 317 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 317 G C 1.735 176.674 174.900 0.067 0.000 1.168 317 G CA 1.448 46.357 45.100 -0.318 0.000 0.771 317 G HN 0.349 nan 8.290 nan 0.000 0.551 318 V N 0.935 121.074 119.914 0.375 0.000 2.407 318 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 318 V C 3.119 179.373 176.094 0.266 0.000 1.055 318 V CA 2.318 64.802 62.300 0.306 0.000 1.049 318 V CB -1.059 30.830 31.823 0.110 0.000 0.662 318 V HN 0.389 nan 8.190 nan 0.000 0.455 319 T N 0.550 115.249 114.554 0.242 0.000 2.746 319 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 319 T C 1.899 176.636 174.700 0.061 0.000 1.039 319 T CA 1.489 63.702 62.100 0.189 0.000 1.142 319 T CB -0.308 68.641 68.868 0.135 0.000 0.866 319 T HN 0.311 nan 8.240 nan 0.000 0.444 320 L N -0.922 120.240 121.223 -0.101 0.000 2.042 320 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 320 L C 2.423 179.398 176.870 0.176 0.000 1.076 320 L CA 1.545 56.360 54.840 -0.042 0.000 0.749 320 L CB -0.503 41.393 42.059 -0.272 0.000 0.893 320 L HN 0.408 nan 8.230 nan 0.000 0.432 321 W N 1.418 122.734 121.300 0.027 0.000 2.358 321 W HA -0.192 4.468 4.660 -0.000 0.000 0.303 321 W C 2.474 179.010 176.519 0.027 0.000 1.208 321 W CA 1.667 59.053 57.345 0.069 0.000 1.274 321 W CB -0.032 29.493 29.460 0.108 0.000 1.138 321 W HN 0.095 nan 8.180 nan 0.000 0.515 322 E N -0.325 120.031 120.200 0.261 0.000 2.070 322 E HA -0.316 4.034 4.350 -0.000 0.000 0.197 322 E C 2.150 178.693 176.600 -0.096 0.000 1.004 322 E CA 2.088 58.549 56.400 0.102 0.000 0.805 322 E CB -0.563 29.278 29.700 0.235 0.000 0.744 322 E HN 0.398 nan 8.360 nan 0.000 0.451 323 M N -0.421 119.130 119.600 -0.082 0.000 2.067 323 M HA -0.127 4.353 4.480 -0.000 0.000 0.260 323 M C 1.843 177.774 176.300 -0.617 0.000 1.069 323 M CA 1.531 56.666 55.300 -0.276 0.000 1.117 323 M CB -0.204 32.271 32.600 -0.209 0.000 1.334 323 M HN 0.056 nan 8.290 nan 0.000 0.407 324 F N -0.184 119.496 119.950 -0.449 0.000 2.661 324 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 324 F C 2.414 177.825 175.800 -0.647 0.000 1.137 324 F CA 0.987 58.646 58.000 -0.567 0.000 1.454 324 F CB -0.452 38.338 39.000 -0.350 0.000 1.103 324 F HN 0.233 nan 8.300 nan 0.000 0.577 325 T N -4.324 109.905 114.554 -0.541 0.000 3.188 325 T HA -0.018 4.332 4.350 -0.000 0.000 0.250 325 T C 0.087 174.659 174.700 -0.213 0.000 1.077 325 T CA -0.103 61.709 62.100 -0.480 0.000 0.967 325 T CB -1.091 67.252 68.868 -0.874 0.000 1.006 325 T HN 0.327 nan 8.240 nan 0.000 0.552 326 Y N 0.856 121.023 120.300 -0.221 0.000 3.589 326 Y HA -0.115 4.435 4.550 -0.000 0.000 0.218 326 Y C 1.364 177.203 175.900 -0.102 0.000 1.234 326 Y CA 0.759 58.764 58.100 -0.159 0.000 1.576 326 Y CB -2.240 36.144 38.460 -0.127 0.000 1.487 326 Y HN 0.737 nan 8.280 nan 0.000 0.616 327 G N -0.252 108.519 108.800 -0.048 0.000 2.165 327 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.226 327 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.226 327 G C -0.085 174.845 174.900 0.050 0.000 1.035 327 G CA -0.041 45.074 45.100 0.026 0.000 0.744 327 G HN 0.538 nan 8.290 nan 0.000 0.501 328 Q N -0.248 119.536 119.800 -0.026 0.000 2.417 328 Q HA 0.462 4.802 4.340 -0.000 0.000 0.241 328 Q C 0.518 176.658 176.000 0.233 0.000 1.008 328 Q CA -0.044 55.786 55.803 0.045 0.000 0.901 328 Q CB 0.657 29.334 28.738 -0.102 0.000 1.259 328 Q HN 0.475 nan 8.270 nan 0.000 0.489 329 E N 3.348 123.697 120.200 0.249 0.000 2.194 329 E HA 0.194 4.544 4.350 -0.000 0.000 0.284 329 E C -2.208 174.474 176.600 0.137 0.000 1.035 329 E CA -2.213 54.324 56.400 0.228 0.000 0.836 329 E CB 0.708 30.532 29.700 0.207 0.000 1.070 329 E HN 0.326 nan 8.360 nan 0.000 0.401 330 P HA -0.117 nan 4.420 nan 0.000 0.268 330 P C -0.741 176.313 177.300 -0.409 0.000 1.204 330 P CA 0.238 62.907 63.100 -0.718 0.000 0.768 330 P CB 0.103 31.181 31.700 -1.038 0.000 0.842 331 W N 0.171 121.258 121.300 -0.355 0.000 5.538 331 W HA -0.212 4.448 4.660 -0.000 0.000 0.377 331 W C 0.805 177.287 176.519 -0.063 0.000 1.406 331 W CA -0.425 56.804 57.345 -0.193 0.000 0.940 331 W CB -1.929 27.418 29.460 -0.188 0.000 2.536 331 W HN 0.380 nan 8.180 nan 0.000 1.504 332 I N 1.243 121.904 120.570 0.152 0.000 2.815 332 I HA 0.216 4.386 4.170 -0.000 0.000 0.291 332 I C 1.599 177.805 176.117 0.147 0.000 1.209 332 I CA 2.046 63.437 61.300 0.152 0.000 1.431 332 I CB 0.539 38.619 38.000 0.133 0.000 1.351 332 I HN 0.384 nan 8.210 nan 0.000 0.585 333 G N 6.141 115.021 108.800 0.134 0.000 2.184 333 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.264 333 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.264 333 G C -0.062 174.896 174.900 0.097 0.000 0.975 333 G CA 0.191 45.355 45.100 0.106 0.000 0.642 333 G HN 0.517 nan 8.290 nan 0.000 0.536 334 L N 0.823 122.116 121.223 0.117 0.000 2.331 334 L HA 0.505 4.845 4.340 -0.000 0.000 0.275 334 L C 0.512 177.431 176.870 0.082 0.000 1.022 334 L CA -0.985 53.897 54.840 0.070 0.000 0.812 334 L CB 1.532 43.614 42.059 0.039 0.000 1.257 334 L HN 0.419 nan 8.230 nan 0.000 0.435 335 N N 0.476 119.194 118.700 0.030 0.000 2.458 335 N HA 0.236 4.976 4.740 -0.000 0.000 0.271 335 N C 0.978 176.453 175.510 -0.059 0.000 1.210 335 N CA -0.173 52.901 53.050 0.041 0.000 0.978 335 N CB 0.900 39.396 38.487 0.015 0.000 1.206 335 N HN 0.582 nan 8.380 nan 0.000 0.536 336 G N -0.268 108.427 108.800 -0.176 0.000 2.513 336 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 336 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 336 G C 1.213 175.844 174.900 -0.447 0.000 1.160 336 G CA 1.212 45.910 45.100 -0.671 0.000 0.767 336 G HN 0.572 nan 8.290 nan 0.000 0.571 337 S N 0.113 115.628 115.700 -0.308 0.000 2.368 337 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 337 S C 2.395 176.891 174.600 -0.174 0.000 1.029 337 S CA 1.407 59.478 58.200 -0.215 0.000 0.988 337 S CB -0.212 62.894 63.200 -0.157 0.000 0.838 337 S HN 0.558 nan 8.310 nan 0.000 0.462 338 Q N 0.343 120.039 119.800 -0.174 0.000 2.079 338 Q HA 0.011 4.351 4.340 -0.000 0.000 0.200 338 Q C 2.095 177.941 176.000 -0.256 0.000 0.974 338 Q CA 1.153 56.850 55.803 -0.177 0.000 0.840 338 Q CB -0.303 28.346 28.738 -0.150 0.000 0.898 338 Q HN 0.503 nan 8.270 nan 0.000 0.430 339 I N 0.391 120.773 120.570 -0.313 0.000 2.226 339 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 339 I C 2.232 178.118 176.117 -0.386 0.000 1.100 339 I CA 0.657 61.654 61.300 -0.504 0.000 1.374 339 I CB -0.239 37.522 38.000 -0.399 0.000 1.057 339 I HN 0.223 nan 8.210 nan 0.000 0.413 340 L N 0.366 121.436 121.223 -0.255 0.000 2.046 340 L HA -0.270 4.070 4.340 -0.000 0.000 0.208 340 L C 2.574 179.354 176.870 -0.150 0.000 1.077 340 L CA 2.104 56.827 54.840 -0.195 0.000 0.747 340 L CB -0.898 41.057 42.059 -0.174 0.000 0.896 340 L HN 0.284 nan 8.230 nan 0.000 0.432 341 H N -0.582 118.358 119.070 -0.217 0.000 2.389 341 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 341 H C 2.141 177.352 175.328 -0.196 0.000 1.081 341 H CA 1.891 57.833 56.048 -0.178 0.000 1.345 341 H CB 0.134 29.803 29.762 -0.156 0.000 1.393 341 H HN 0.328 nan 8.280 nan 0.000 0.520 342 K N 0.254 120.564 120.400 -0.150 0.000 2.009 342 K HA -0.124 4.196 4.320 -0.000 0.000 0.210 342 K C 2.253 178.713 176.600 -0.232 0.000 1.049 342 K CA 1.968 58.104 56.287 -0.251 0.000 0.929 342 K CB -0.134 32.045 32.500 -0.536 0.000 0.714 342 K HN 0.549 nan 8.250 nan 0.000 0.440 343 I N -1.932 118.497 120.570 -0.235 0.000 2.876 343 I HA -0.038 4.132 4.170 -0.000 0.000 0.264 343 I C 1.590 177.692 176.117 -0.026 0.000 1.204 343 I CA 1.541 62.802 61.300 -0.065 0.000 1.485 343 I CB -0.033 37.989 38.000 0.036 0.000 1.103 343 I HN -0.007 nan 8.210 nan 0.000 0.446 344 D N 0.671 121.005 120.400 -0.109 0.000 2.431 344 D HA -0.013 4.627 4.640 -0.000 0.000 0.227 344 D C 2.055 178.228 176.300 -0.212 0.000 1.030 344 D CA 0.434 54.381 54.000 -0.088 0.000 0.897 344 D CB 0.424 41.188 40.800 -0.059 0.000 1.058 344 D HN 0.005 nan 8.370 nan 0.000 0.500 345 K N 0.247 120.460 120.400 -0.312 0.000 2.276 345 K HA 0.173 4.493 4.320 -0.000 0.000 0.198 345 K C 1.098 177.501 176.600 -0.329 0.000 1.052 345 K CA 0.527 56.579 56.287 -0.392 0.000 0.984 345 K CB 0.281 32.384 32.500 -0.661 0.000 0.836 345 K HN 0.268 nan 8.250 nan 0.000 0.490 346 E N 0.192 120.215 120.200 -0.295 0.000 2.481 346 E HA 0.116 4.466 4.350 -0.000 0.000 0.198 346 E C 0.355 176.900 176.600 -0.093 0.000 1.027 346 E CA 0.098 56.400 56.400 -0.164 0.000 0.900 346 E CB 0.425 30.056 29.700 -0.115 0.000 0.993 346 E HN 0.326 nan 8.360 nan 0.000 0.482 347 G N 2.819 111.562 108.800 -0.094 0.000 2.337 347 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.290 347 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.290 347 G C 0.031 174.945 174.900 0.024 0.000 1.003 347 G CA 0.845 45.929 45.100 -0.027 0.000 0.825 347 G HN 0.368 nan 8.290 nan 0.000 0.509 348 E N -0.277 119.934 120.200 0.019 0.000 2.366 348 E HA 0.501 4.851 4.350 -0.000 0.000 0.266 348 E C 0.578 177.266 176.600 0.147 0.000 1.051 348 E CA -0.536 55.915 56.400 0.084 0.000 0.884 348 E CB 0.403 30.151 29.700 0.080 0.000 1.006 348 E HN 0.218 nan 8.360 nan 0.000 0.417 349 R N 2.374 122.961 120.500 0.146 0.000 2.808 349 R HA 0.384 4.724 4.340 -0.000 0.000 0.272 349 R C -0.744 175.424 176.300 -0.220 0.000 0.995 349 R CA -0.994 55.071 56.100 -0.059 0.000 0.917 349 R CB 0.695 30.979 30.300 -0.025 0.000 1.217 349 R HN 0.544 nan 8.270 nan 0.000 0.471 350 L N 3.898 124.653 121.223 -0.780 0.000 2.490 350 L HA 0.142 4.482 4.340 -0.000 0.000 0.274 350 L C -1.528 175.270 176.870 -0.121 0.000 1.201 350 L CA -1.055 53.219 54.840 -0.943 0.000 0.869 350 L CB 0.064 41.043 42.059 -1.800 0.000 1.123 350 L HN 0.255 nan 8.230 nan 0.000 0.484 351 P HA 0.057 nan 4.420 nan 0.000 0.274 351 P C -0.748 176.603 177.300 0.085 0.000 1.246 351 P CA -0.701 62.472 63.100 0.121 0.000 0.795 351 P CB 0.553 32.293 31.700 0.066 0.000 1.006 352 R N 1.952 122.128 120.500 -0.540 0.000 2.480 352 R HA 0.114 4.454 4.340 -0.000 0.000 0.303 352 R C -1.871 174.246 176.300 -0.305 0.000 0.985 352 R CA -1.024 54.539 56.100 -0.894 0.000 1.051 352 R CB -0.782 28.919 30.300 -0.999 0.000 0.935 352 R HN 0.358 nan 8.270 nan 0.000 0.410 353 P HA -0.084 nan 4.420 nan 0.000 0.265 353 P C -0.916 176.302 177.300 -0.136 0.000 1.187 353 P CA 0.307 63.275 63.100 -0.220 0.000 0.766 353 P CB 0.415 31.963 31.700 -0.254 0.000 0.820 354 E N 3.156 123.303 120.200 -0.088 0.000 2.820 354 E HA -0.176 4.174 4.350 -0.000 0.000 0.251 354 E C 0.157 176.756 176.600 -0.003 0.000 0.944 354 E CA 0.736 57.112 56.400 -0.040 0.000 0.955 354 E CB -0.297 29.393 29.700 -0.017 0.000 0.904 354 E HN 0.495 nan 8.360 nan 0.000 0.513 355 D N -0.255 120.140 120.400 -0.008 0.000 3.046 355 D HA -0.203 4.437 4.640 -0.000 0.000 0.210 355 D C 0.055 176.378 176.300 0.039 0.000 1.124 355 D CA 0.825 54.839 54.000 0.023 0.000 0.986 355 D CB -1.871 38.964 40.800 0.058 0.000 1.118 355 D HN 0.474 nan 8.370 nan 0.000 0.416 356 C N 2.483 121.782 119.300 -0.002 0.000 2.576 356 C HA 0.405 4.865 4.460 -0.000 0.000 0.401 356 C C -1.807 173.141 174.990 -0.069 0.000 1.314 356 C CA -1.259 57.741 59.018 -0.030 0.000 1.855 356 C CB 0.102 27.767 27.740 -0.124 0.000 2.537 356 C HN 0.077 nan 8.230 nan 0.000 0.578 357 P HA 0.108 nan 4.420 nan 0.000 0.271 357 P C 0.125 177.388 177.300 -0.060 0.000 1.218 357 P CA 0.309 63.378 63.100 -0.052 0.000 0.780 357 P CB 0.578 32.255 31.700 -0.038 0.000 0.901 358 Q N 2.488 122.273 119.800 -0.025 0.000 2.084 358 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 358 Q C 1.285 177.279 176.000 -0.010 0.000 0.978 358 Q CA 2.455 58.266 55.803 0.012 0.000 0.844 358 Q CB -0.833 27.912 28.738 0.012 0.000 0.898 358 Q HN 0.544 nan 8.270 nan 0.000 0.426 359 D N -0.309 120.065 120.400 -0.043 0.000 2.144 359 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 359 D C 1.651 177.880 176.300 -0.119 0.000 0.984 359 D CA 1.048 55.006 54.000 -0.070 0.000 0.834 359 D CB -0.423 40.351 40.800 -0.044 0.000 0.955 359 D HN 0.347 nan 8.370 nan 0.000 0.465 360 I N -0.136 120.338 120.570 -0.159 0.000 2.202 360 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 360 I C 2.309 178.261 176.117 -0.274 0.000 1.091 360 I CA 0.948 62.079 61.300 -0.281 0.000 1.368 360 I CB -0.965 36.706 38.000 -0.548 0.000 1.058 360 I HN 0.016 nan 8.210 nan 0.000 0.410 361 Y N 2.903 123.012 120.300 -0.317 0.000 2.207 361 Y HA -0.249 4.301 4.550 -0.000 0.000 0.287 361 Y C 2.350 178.103 175.900 -0.245 0.000 1.156 361 Y CA 1.573 59.521 58.100 -0.252 0.000 1.182 361 Y CB -0.516 37.854 38.460 -0.149 0.000 0.979 361 Y HN 0.248 nan 8.280 nan 0.000 0.521 362 N N -0.336 118.195 118.700 -0.282 0.000 2.223 362 N HA -0.151 4.589 4.740 -0.000 0.000 0.185 362 N C 2.000 177.244 175.510 -0.443 0.000 1.016 362 N CA 1.483 54.313 53.050 -0.367 0.000 0.863 362 N CB -0.581 37.762 38.487 -0.239 0.000 0.983 362 N HN 0.304 nan 8.380 nan 0.000 0.429 363 V N 1.467 121.148 119.914 -0.389 0.000 2.427 363 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 363 V C 2.316 178.114 176.094 -0.493 0.000 1.051 363 V CA 1.246 63.323 62.300 -0.371 0.000 1.048 363 V CB -0.396 31.310 31.823 -0.196 0.000 0.666 363 V HN 0.260 nan 8.190 nan 0.000 0.456 364 M N -0.568 118.644 119.600 -0.647 0.000 2.065 364 M HA -0.178 4.302 4.480 -0.000 0.000 0.259 364 M C 2.279 177.689 176.300 -1.484 0.000 1.071 364 M CA 1.857 56.495 55.300 -1.103 0.000 1.109 364 M CB -0.631 31.360 32.600 -1.015 0.000 1.313 364 M HN 0.222 nan 8.290 nan 0.000 0.408 365 V N 0.470 119.743 119.914 -1.068 0.000 2.380 365 V HA -0.321 3.799 4.120 -0.000 0.000 0.251 365 V C 2.221 178.078 176.094 -0.394 0.000 1.063 365 V CA 1.946 63.908 62.300 -0.564 0.000 1.055 365 V CB -0.932 30.591 31.823 -0.499 0.000 0.657 365 V HN 0.544 nan 8.190 nan 0.000 0.455 366 Q N -1.282 118.256 119.800 -0.436 0.000 2.124 366 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 366 Q C 2.367 178.213 176.000 -0.255 0.000 0.977 366 Q CA 1.989 57.609 55.803 -0.305 0.000 0.850 366 Q CB -0.425 28.102 28.738 -0.353 0.000 0.901 366 Q HN 0.665 nan 8.270 nan 0.000 0.429 367 C N -0.472 118.583 119.300 -0.409 0.000 2.409 367 C HA -0.128 4.332 4.460 -0.000 0.000 0.284 367 C C 1.142 176.030 174.990 -0.170 0.000 1.354 367 C CA 0.145 58.971 59.018 -0.320 0.000 1.787 367 C CB -0.854 26.591 27.740 -0.491 0.000 1.900 367 C HN 0.609 nan 8.230 nan 0.000 0.520 368 W N 1.101 122.218 121.300 -0.306 0.000 3.151 368 W HA 0.552 5.212 4.660 -0.000 0.000 0.424 368 W C 0.786 177.305 176.519 -0.000 0.000 1.012 368 W CA -1.315 55.728 57.345 -0.503 0.000 2.018 368 W CB -1.263 27.725 29.460 -0.786 0.000 1.087 368 W HN 0.211 nan 8.180 nan 0.000 0.740 369 A N 0.228 123.198 122.820 0.249 0.000 2.445 369 A HA 0.005 4.325 4.320 -0.000 0.000 0.242 369 A C 1.542 179.340 177.584 0.357 0.000 1.075 369 A CA 0.160 52.340 52.037 0.238 0.000 0.777 369 A CB 0.244 19.320 19.000 0.127 0.000 1.013 369 A HN 0.468 nan 8.150 nan 0.000 0.493 370 H N 1.741 120.940 119.070 0.216 0.000 2.326 370 H HA -0.015 4.541 4.556 -0.000 0.000 0.301 370 H C 0.006 175.392 175.328 0.097 0.000 1.081 370 H CA 1.529 57.680 56.048 0.171 0.000 1.334 370 H CB 0.130 29.942 29.762 0.083 0.000 1.385 370 H HN 0.618 nan 8.280 nan 0.000 0.504 371 K N 1.550 121.991 120.400 0.068 0.000 2.339 371 K HA 0.071 4.391 4.320 -0.000 0.000 0.286 371 K C -1.916 174.681 176.600 -0.005 0.000 1.050 371 K CA -1.604 54.671 56.287 -0.020 0.000 0.956 371 K CB 1.293 33.822 32.500 0.048 0.000 0.990 371 K HN 0.212 nan 8.250 nan 0.000 0.475 372 P HA -0.272 nan 4.420 nan 0.000 0.216 372 P C 0.983 178.302 177.300 0.032 0.000 1.150 372 P CA 1.336 64.435 63.100 -0.002 0.000 0.843 372 P CB 0.170 31.844 31.700 -0.043 0.000 0.787 373 E N -0.740 119.473 120.200 0.021 0.000 2.347 373 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 373 E C 0.659 177.281 176.600 0.038 0.000 1.008 373 E CA 1.081 57.500 56.400 0.032 0.000 0.852 373 E CB -0.850 28.865 29.700 0.025 0.000 0.783 373 E HN 0.249 nan 8.360 nan 0.000 0.505 374 D N 1.030 121.456 120.400 0.044 0.000 2.355 374 D HA 0.053 4.693 4.640 -0.000 0.000 0.218 374 D C 0.227 176.552 176.300 0.042 0.000 1.004 374 D CA 0.228 54.255 54.000 0.045 0.000 0.880 374 D CB 0.071 40.904 40.800 0.055 0.000 0.911 374 D HN 0.138 nan 8.370 nan 0.000 0.528 375 R N 1.618 122.148 120.500 0.050 0.000 2.441 375 R HA 0.281 4.620 4.340 -0.000 0.000 0.284 375 R C -2.103 174.200 176.300 0.005 0.000 1.070 375 R CA -1.292 54.828 56.100 0.034 0.000 1.047 375 R CB 0.385 30.728 30.300 0.071 0.000 1.016 375 R HN 0.011 nan 8.270 nan 0.000 0.477 376 P HA -0.008 nan 4.420 nan 0.000 0.272 376 P C -0.206 177.020 177.300 -0.124 0.000 1.223 376 P CA -0.339 62.765 63.100 0.007 0.000 0.784 376 P CB 0.673 32.459 31.700 0.144 0.000 0.923 377 T N -1.032 113.459 114.554 -0.106 0.000 2.748 377 T HA 0.093 4.443 4.350 -0.000 0.000 0.304 377 T C 1.089 175.609 174.700 -0.300 0.000 1.041 377 T CA -0.058 61.933 62.100 -0.181 0.000 1.033 377 T CB -0.126 68.698 68.868 -0.074 0.000 0.995 377 T HN 0.127 nan 8.240 nan 0.000 0.536 378 F N 0.289 120.186 119.950 -0.088 0.000 2.171 378 F HA 0.012 4.539 4.527 -0.000 0.000 0.300 378 F C 2.677 178.402 175.800 -0.125 0.000 1.090 378 F CA 0.612 58.518 58.000 -0.157 0.000 1.293 378 F CB -1.049 37.841 39.000 -0.185 0.000 1.013 378 F HN 0.345 nan 8.300 nan 0.000 0.486 379 V N 0.023 119.959 119.914 0.036 0.000 2.255 379 V HA -0.349 3.771 4.120 -0.000 0.000 0.247 379 V C 2.581 178.618 176.094 -0.095 0.000 1.051 379 V CA 2.040 64.329 62.300 -0.018 0.000 1.018 379 V CB -1.260 30.546 31.823 -0.028 0.000 0.641 379 V HN 0.364 nan 8.190 nan 0.000 0.445 380 A N -0.766 121.967 122.820 -0.145 0.000 1.930 380 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 380 A C 2.185 179.579 177.584 -0.317 0.000 1.175 380 A CA 1.531 53.373 52.037 -0.325 0.000 0.627 380 A CB -0.499 18.335 19.000 -0.276 0.000 0.815 380 A HN 0.501 nan 8.150 nan 0.000 0.443 381 L N -0.733 120.469 121.223 -0.034 0.000 2.012 381 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 381 L C 2.765 179.692 176.870 0.096 0.000 1.073 381 L CA 1.961 56.880 54.840 0.132 0.000 0.748 381 L CB -0.484 41.576 42.059 0.002 0.000 0.891 381 L HN 0.492 nan 8.230 nan 0.000 0.431 382 R N 0.194 120.707 120.500 0.022 0.000 2.094 382 R HA -0.224 4.116 4.340 -0.000 0.000 0.239 382 R C 1.864 178.167 176.300 0.005 0.000 1.137 382 R CA 2.331 58.451 56.100 0.034 0.000 0.943 382 R CB -0.289 30.022 30.300 0.018 0.000 0.850 382 R HN 0.346 nan 8.270 nan 0.000 0.433 383 D N -0.298 120.041 120.400 -0.101 0.000 2.117 383 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 383 D C 1.812 178.055 176.300 -0.095 0.000 0.982 383 D CA 1.094 55.006 54.000 -0.146 0.000 0.828 383 D CB -0.365 40.272 40.800 -0.272 0.000 0.967 383 D HN 0.180 nan 8.370 nan 0.000 0.464 384 F N 0.843 120.791 119.950 -0.003 0.000 2.095 384 F HA -0.096 4.430 4.527 -0.000 0.000 0.298 384 F C 2.429 178.230 175.800 0.001 0.000 1.104 384 F CA 0.653 58.646 58.000 -0.011 0.000 1.232 384 F CB -0.906 38.077 39.000 -0.029 0.000 0.987 384 F HN -0.046 nan 8.300 nan 0.000 0.475 385 L N -0.944 120.406 121.223 0.211 0.000 2.156 385 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 385 L C 2.356 179.289 176.870 0.105 0.000 1.095 385 L CA 0.581 55.512 54.840 0.151 0.000 0.770 385 L CB -0.587 41.580 42.059 0.180 0.000 0.914 385 L HN 0.140 nan 8.230 nan 0.000 0.439 386 L N -0.352 120.921 121.223 0.084 0.000 2.079 386 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 386 L C 2.290 179.191 176.870 0.051 0.000 1.081 386 L CA 1.409 56.283 54.840 0.057 0.000 0.752 386 L CB -0.388 41.692 42.059 0.035 0.000 0.896 386 L HN 0.320 nan 8.230 nan 0.000 0.433 387 E N -0.153 120.084 120.200 0.061 0.000 2.358 387 E HA -0.029 4.321 4.350 -0.000 0.000 0.195 387 E C 1.335 177.966 176.600 0.052 0.000 1.010 387 E CA 0.540 56.975 56.400 0.058 0.000 0.856 387 E CB 0.042 29.788 29.700 0.077 0.000 0.795 387 E HN 0.398 nan 8.360 nan 0.000 0.504 388 A N 1.590 124.443 122.820 0.056 0.000 2.929 388 A HA 0.014 4.334 4.320 -0.000 0.000 0.279 388 A C 0.263 177.863 177.584 0.027 0.000 1.418 388 A CA -0.143 51.912 52.037 0.030 0.000 1.035 388 A CB -0.464 18.544 19.000 0.013 0.000 1.047 388 A HN 0.251 nan 8.150 nan 0.000 0.609 389 Q N -0.432 119.386 119.800 0.031 0.000 2.455 389 Q HA -0.120 4.220 4.340 -0.000 0.000 0.343 389 Q C -2.288 173.735 176.000 0.040 0.000 1.458 389 Q CA 0.459 56.279 55.803 0.030 0.000 0.923 389 Q CB -0.931 27.821 28.738 0.023 0.000 1.149 389 Q HN 0.550 nan 8.270 nan 0.000 0.357 390 P HA 0.000 nan 4.420 nan 0.000 0.216 390 P CA 0.000 63.135 63.100 0.058 0.000 0.800 390 P CB 0.000 31.735 31.700 0.058 0.000 0.726