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 2d39_1_A DATA FIRST_RESID 113 DATA SEQUENCE EFPRNcKDLL DRGYFLSGWH TIYLPDCRPL TVLcDMDTDG GGWTVFQRRM DATA SEQUENCE DGSVDFYRDW AAYKQGFGSQ LGEFWLGNDN IHALTAQGSS ELRVDLVDFE DATA SEQUENCE GNHQFAKYKS FKVADEAEKY KLVLGAFVGG SAGNSLTGHN NNFFSTKDQD DATA SEQUENCE NDVSSSNcAE KFQGAWWYAD cHASNLNGLY LMGXXXXXAN GINWSAAKGY DATA SEQUENCE KYSYKVSEMK VRPA 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 113 E HA 0.000 nan 4.350 nan 0.000 0.291 113 E C 0.000 176.250 176.600 -0.584 0.000 1.382 113 E CA 0.000 56.137 56.400 -0.439 0.000 0.976 113 E CB 0.000 29.511 29.700 -0.315 0.000 0.812 114 F N 2.443 122.320 119.950 -0.121 0.000 2.371 114 F HA 0.513 5.041 4.527 0.001 0.000 0.343 114 F C -2.410 173.410 175.800 0.033 0.000 1.150 114 F CA -2.436 55.439 58.000 -0.209 0.000 1.220 114 F CB 0.916 39.665 39.000 -0.418 0.000 1.475 114 F HN -0.027 nan 8.300 nan 0.000 0.521 115 P HA 0.108 nan 4.420 nan 0.000 0.266 115 P C 0.644 178.068 177.300 0.207 0.000 1.195 115 P CA -0.103 63.090 63.100 0.154 0.000 0.768 115 P CB 0.905 32.640 31.700 0.059 0.000 0.838 116 R N 1.679 122.245 120.500 0.110 0.000 2.308 116 R HA 0.209 4.550 4.340 0.001 0.000 0.202 116 R C 0.285 176.605 176.300 0.033 0.000 0.898 116 R CA 0.275 56.428 56.100 0.089 0.000 1.046 116 R CB -0.877 29.457 30.300 0.055 0.000 1.026 116 R HN 0.667 nan 8.270 nan 0.000 0.512 117 N N -3.105 115.599 118.700 0.007 0.000 3.227 117 N HA 0.030 4.770 4.740 0.001 0.000 0.241 117 N C 0.031 175.511 175.510 -0.050 0.000 1.480 117 N CA -0.639 52.396 53.050 -0.024 0.000 0.886 117 N CB 0.092 38.558 38.487 -0.035 0.000 1.406 117 N HN -0.247 nan 8.380 nan 0.000 0.514 118 c N -0.831 117.733 118.600 -0.060 0.000 2.432 118 c HA 0.052 4.622 4.570 0.001 0.000 0.282 118 c C 2.257 176.291 174.090 -0.092 0.000 1.388 118 c CA 1.002 57.284 56.329 -0.078 0.000 1.777 118 c CB -1.248 41.232 42.510 -0.049 0.000 1.882 118 c HN 0.845 nan 8.230 nan 0.000 0.520 119 K N 1.782 122.120 120.400 -0.102 0.000 2.097 119 K HA -0.099 4.221 4.320 0.001 0.000 0.205 119 K C 1.410 177.967 176.600 -0.072 0.000 1.050 119 K CA 1.746 57.965 56.287 -0.113 0.000 0.938 119 K CB -0.518 31.898 32.500 -0.140 0.000 0.718 119 K HN 0.366 nan 8.250 nan 0.000 0.442 120 D N 0.275 120.640 120.400 -0.059 0.000 2.144 120 D HA -0.117 4.524 4.640 0.001 0.000 0.200 120 D C 1.913 178.191 176.300 -0.037 0.000 0.978 120 D CA 0.983 54.962 54.000 -0.036 0.000 0.833 120 D CB -0.046 40.743 40.800 -0.017 0.000 0.961 120 D HN 0.214 nan 8.370 nan 0.000 0.470 121 L N 0.183 121.349 121.223 -0.095 0.000 2.027 121 L HA -0.142 4.198 4.340 0.001 0.000 0.206 121 L C 2.406 179.295 176.870 0.031 0.000 1.074 121 L CA 0.444 55.183 54.840 -0.169 0.000 0.745 121 L CB -0.354 41.425 42.059 -0.467 0.000 0.898 121 L HN 0.064 nan 8.230 nan 0.000 0.433 122 L N 0.076 121.302 121.223 0.006 0.000 2.042 122 L HA -0.256 4.085 4.340 0.001 0.000 0.210 122 L C 1.920 178.832 176.870 0.071 0.000 1.076 122 L CA 1.947 56.825 54.840 0.063 0.000 0.749 122 L CB -0.712 41.354 42.059 0.012 0.000 0.893 122 L HN 0.215 nan 8.230 nan 0.000 0.432 123 D N -0.623 119.796 120.400 0.032 0.000 2.263 123 D HA -0.102 4.539 4.640 0.001 0.000 0.208 123 D C 1.667 177.994 176.300 0.045 0.000 0.971 123 D CA 0.663 54.676 54.000 0.023 0.000 0.867 123 D CB -0.131 40.669 40.800 -0.001 0.000 0.929 123 D HN 0.267 nan 8.370 nan 0.000 0.492 124 R N -0.376 120.180 120.500 0.093 0.000 2.356 124 R HA 0.224 4.564 4.340 0.001 0.000 0.234 124 R C 1.117 177.466 176.300 0.081 0.000 0.929 124 R CA 0.364 56.532 56.100 0.114 0.000 1.084 124 R CB 0.204 30.615 30.300 0.185 0.000 1.105 124 R HN 0.228 nan 8.270 nan 0.000 0.515 125 G N 0.039 108.883 108.800 0.075 0.000 2.195 125 G HA2 -0.284 3.677 3.960 0.001 0.000 0.224 125 G HA3 -0.284 3.677 3.960 0.001 0.000 0.224 125 G C -0.220 174.724 174.900 0.073 0.000 0.990 125 G CA -0.432 44.679 45.100 0.018 0.000 0.639 125 G HN 0.361 nan 8.290 nan 0.000 0.514 126 Y N 1.849 122.192 120.300 0.070 0.000 2.640 126 Y HA 0.415 4.965 4.550 0.001 0.000 0.355 126 Y C 1.664 177.602 175.900 0.063 0.000 1.088 126 Y CA -0.215 57.889 58.100 0.006 0.000 1.443 126 Y CB -0.268 38.081 38.460 -0.186 0.000 1.224 126 Y HN 0.297 nan 8.280 nan 0.000 0.516 127 F N -0.464 119.530 119.950 0.073 0.000 2.569 127 F HA 0.265 4.792 4.527 0.000 0.000 0.295 127 F C -0.126 175.717 175.800 0.072 0.000 1.115 127 F CA -0.329 57.703 58.000 0.053 0.000 1.450 127 F CB -0.381 38.627 39.000 0.013 0.000 1.107 127 F HN 0.045 nan 8.300 nan 0.000 0.563 128 L N 1.080 121.999 121.223 -0.507 0.000 2.325 128 L HA 0.399 4.739 4.340 0.001 0.000 0.279 128 L C 0.470 177.295 176.870 -0.075 0.000 1.054 128 L CA -0.920 53.748 54.840 -0.286 0.000 0.804 128 L CB 1.424 43.232 42.059 -0.418 0.000 1.200 128 L HN -0.065 nan 8.230 nan 0.000 0.436 129 S N 0.811 116.489 115.700 -0.037 0.000 2.572 129 S HA 0.641 5.112 4.470 0.001 0.000 0.279 129 S C 0.356 174.925 174.600 -0.052 0.000 1.341 129 S CA 0.016 58.200 58.200 -0.028 0.000 1.043 129 S CB 1.290 64.467 63.200 -0.038 0.000 0.887 129 S HN 0.912 nan 8.310 nan 0.000 0.516 130 G N 0.587 109.315 108.800 -0.119 0.000 2.313 130 G HA2 0.348 4.309 3.960 0.001 0.000 0.296 130 G HA3 0.348 4.309 3.960 0.001 0.000 0.296 130 G C -2.209 172.439 174.900 -0.419 0.000 1.356 130 G CA -1.127 43.855 45.100 -0.197 0.000 0.833 130 G HN 0.553 nan 8.290 nan 0.000 0.552 131 W N 0.821 121.891 121.300 -0.385 0.000 2.315 131 W HA 0.747 5.407 4.660 0.000 0.000 0.316 131 W C 0.430 176.539 176.519 -0.684 0.000 1.211 131 W CA 0.223 57.333 57.345 -0.391 0.000 1.201 131 W CB 0.946 30.237 29.460 -0.281 0.000 1.184 131 W HN 0.437 nan 8.180 nan 0.000 0.544 132 H N 0.387 119.484 119.070 0.046 0.000 3.016 132 H HA 0.301 4.857 4.556 0.000 0.000 0.362 132 H C -0.830 174.468 175.328 -0.051 0.000 1.233 132 H CA -0.875 55.141 56.048 -0.054 0.000 1.124 132 H CB 1.737 31.372 29.762 -0.211 0.000 1.850 132 H HN 0.061 nan 8.280 nan 0.000 0.549 133 T N 3.499 118.087 114.554 0.057 0.000 2.771 133 T HA 0.460 4.810 4.350 0.001 0.000 0.291 133 T C 0.851 175.478 174.700 -0.123 0.000 0.954 133 T CA -0.541 61.515 62.100 -0.074 0.000 1.045 133 T CB -0.054 68.748 68.868 -0.109 0.000 0.917 133 T HN 0.394 nan 8.240 nan 0.000 0.484 134 I N -0.364 120.086 120.570 -0.200 0.000 2.957 134 I HA 0.689 4.859 4.170 0.001 0.000 0.310 134 I C -1.494 174.434 176.117 -0.315 0.000 1.063 134 I CA -1.552 59.678 61.300 -0.116 0.000 1.033 134 I CB 1.789 39.768 38.000 -0.036 0.000 1.230 134 I HN 0.392 nan 8.210 nan 0.000 0.447 135 Y N 3.615 123.942 120.300 0.046 0.000 2.334 135 Y HA 0.566 5.116 4.550 0.000 0.000 0.336 135 Y C 0.159 176.055 175.900 -0.006 0.000 0.960 135 Y CA -0.623 57.493 58.100 0.027 0.000 1.164 135 Y CB 1.351 39.834 38.460 0.039 0.000 1.155 135 Y HN 0.401 nan 8.280 nan 0.000 0.478 136 L N 5.198 126.453 121.223 0.053 0.000 2.461 136 L HA 0.080 4.420 4.340 0.001 0.000 0.259 136 L C -1.162 175.723 176.870 0.024 0.000 1.248 136 L CA -1.387 53.463 54.840 0.017 0.000 0.823 136 L CB 0.138 42.191 42.059 -0.012 0.000 1.111 136 L HN 0.401 nan 8.230 nan 0.000 0.516 137 P HA -0.212 nan 4.420 nan 0.000 0.218 137 P C 0.450 177.744 177.300 -0.009 0.000 1.154 137 P CA 1.554 64.647 63.100 -0.013 0.000 0.872 137 P CB -0.035 31.645 31.700 -0.032 0.000 0.790 138 D N -2.194 118.204 120.400 -0.002 0.000 2.370 138 D HA 0.011 4.651 4.640 0.001 0.000 0.230 138 D C 0.115 176.415 176.300 -0.000 0.000 1.143 138 D CA -0.450 53.548 54.000 -0.003 0.000 0.834 138 D CB -1.268 39.535 40.800 0.006 0.000 0.944 138 D HN 0.127 nan 8.370 nan 0.000 0.504 139 C N -0.056 119.253 119.300 0.015 0.000 4.473 139 C HA -0.214 4.247 4.460 0.001 0.000 0.272 139 C C 0.901 175.970 174.990 0.132 0.000 1.434 139 C CA 0.123 59.175 59.018 0.057 0.000 1.761 139 C CB -2.894 24.804 27.740 -0.070 0.000 1.564 139 C HN 0.618 nan 8.230 nan 0.000 0.725 140 R N 2.431 122.967 120.500 0.060 0.000 2.449 140 R HA 0.261 4.602 4.340 0.001 0.000 0.296 140 R C -1.926 174.354 176.300 -0.034 0.000 1.047 140 R CA -0.438 55.679 56.100 0.029 0.000 1.018 140 R CB 0.644 30.949 30.300 0.007 0.000 0.962 140 R HN 0.367 nan 8.270 nan 0.000 0.428 141 P HA 0.083 nan 4.420 nan 0.000 0.279 141 P C -1.386 175.779 177.300 -0.225 0.000 1.239 141 P CA -0.341 62.535 63.100 -0.373 0.000 0.789 141 P CB 1.202 32.714 31.700 -0.313 0.000 0.933 142 L N 2.886 123.960 121.223 -0.249 0.000 2.476 142 L HA 0.393 4.733 4.340 0.001 0.000 0.269 142 L C -0.597 176.215 176.870 -0.096 0.000 0.965 142 L CA -0.107 54.656 54.840 -0.127 0.000 0.845 142 L CB 1.963 43.971 42.059 -0.085 0.000 1.259 142 L HN 0.210 nan 8.230 nan 0.000 0.403 143 T N 4.816 119.345 114.554 -0.041 0.000 2.761 143 T HA 0.581 4.931 4.350 0.001 0.000 0.296 143 T C -0.132 174.686 174.700 0.196 0.000 0.934 143 T CA -0.066 62.063 62.100 0.049 0.000 1.091 143 T CB 0.531 69.407 68.868 0.014 0.000 0.896 143 T HN 0.592 nan 8.240 nan 0.000 0.515 144 V N 2.194 122.200 119.914 0.153 0.000 3.074 144 V HA 0.789 4.909 4.120 0.001 0.000 0.314 144 V C -0.716 175.082 176.094 -0.494 0.000 1.117 144 V CA -1.490 60.789 62.300 -0.036 0.000 1.014 144 V CB 1.841 33.614 31.823 -0.082 0.000 1.057 144 V HN 0.598 nan 8.190 nan 0.000 0.438 145 L N 3.034 123.547 121.223 -1.184 0.000 2.278 145 L HA 0.622 4.962 4.340 0.001 0.000 0.287 145 L C -0.202 176.344 176.870 -0.540 0.000 1.072 145 L CA 0.169 54.159 54.840 -1.418 0.000 0.819 145 L CB 0.079 41.213 42.059 -1.542 0.000 1.176 145 L HN 0.930 nan 8.230 nan 0.000 0.435 146 c N 4.205 122.595 118.600 -0.351 0.000 2.285 146 c HA 0.350 4.920 4.570 0.001 0.000 0.335 146 c C 0.044 174.090 174.090 -0.073 0.000 1.267 146 c CA -0.767 55.492 56.329 -0.118 0.000 1.762 146 c CB 0.406 42.916 42.510 0.000 0.000 2.365 146 c HN 0.734 nan 8.230 nan 0.000 0.527 147 D N 3.970 124.375 120.400 0.008 0.000 2.380 147 D HA 0.232 4.872 4.640 0.001 0.000 0.230 147 D C 0.539 176.907 176.300 0.113 0.000 1.154 147 D CA -0.238 53.788 54.000 0.043 0.000 0.859 147 D CB 0.716 41.549 40.800 0.054 0.000 1.045 147 D HN 0.372 nan 8.370 nan 0.000 0.495 148 M N 2.248 121.890 119.600 0.069 0.000 2.428 148 M HA 0.058 4.539 4.480 0.001 0.000 0.239 148 M C 0.891 177.245 176.300 0.091 0.000 1.121 148 M CA 0.063 55.413 55.300 0.082 0.000 1.019 148 M CB -0.038 32.606 32.600 0.072 0.000 1.485 148 M HN 0.321 nan 8.290 nan 0.000 0.484 149 D N 0.685 121.130 120.400 0.076 0.000 2.566 149 D HA 0.017 4.657 4.640 0.001 0.000 0.253 149 D C -0.052 176.276 176.300 0.047 0.000 0.992 149 D CA 0.866 54.900 54.000 0.055 0.000 0.940 149 D CB 0.348 41.164 40.800 0.027 0.000 1.095 149 D HN 0.081 nan 8.370 nan 0.000 0.480 150 T N 1.707 116.279 114.554 0.031 0.000 2.902 150 T HA 0.045 4.396 4.350 0.001 0.000 0.301 150 T C -0.076 174.671 174.700 0.079 0.000 1.012 150 T CA 0.346 62.426 62.100 -0.034 0.000 1.151 150 T CB 0.443 69.195 68.868 -0.192 0.000 0.946 150 T HN 0.211 nan 8.240 nan 0.000 0.542 151 D N 2.009 122.403 120.400 -0.011 0.000 2.755 151 D HA -0.205 4.435 4.640 0.001 0.000 0.227 151 D C 1.253 177.678 176.300 0.208 0.000 1.211 151 D CA 1.967 55.998 54.000 0.052 0.000 0.663 151 D CB -1.269 39.511 40.800 -0.032 0.000 0.983 151 D HN 1.105 nan 8.370 nan 0.000 0.407 152 G N -0.939 107.925 108.800 0.107 0.000 2.241 152 G HA2 0.060 4.021 3.960 0.001 0.000 0.244 152 G HA3 0.060 4.021 3.960 0.001 0.000 0.244 152 G C 1.480 176.410 174.900 0.051 0.000 0.998 152 G CA 0.649 45.783 45.100 0.057 0.000 0.621 152 G HN 1.896 nan 8.290 nan 0.000 0.519 153 G N -0.907 107.992 108.800 0.166 0.000 2.796 153 G HA2 0.440 4.400 3.960 0.001 0.000 0.226 153 G HA3 0.440 4.400 3.960 0.001 0.000 0.226 153 G C 1.529 176.377 174.900 -0.086 0.000 1.381 153 G CA 1.367 46.552 45.100 0.141 0.000 0.867 153 G HN 2.559 nan 8.290 nan 0.000 0.552 154 G N -2.467 106.301 108.800 -0.052 0.000 2.136 154 G HA2 -0.143 3.818 3.960 0.001 0.000 0.242 154 G HA3 -0.143 3.818 3.960 0.001 0.000 0.242 154 G C 0.311 175.077 174.900 -0.223 0.000 0.989 154 G CA 1.019 46.021 45.100 -0.165 0.000 0.682 154 G HN 1.541 nan 8.290 nan 0.000 0.522 155 W N 0.428 121.696 121.300 -0.053 0.000 2.365 155 W HA 0.615 5.275 4.660 0.000 0.000 0.316 155 W C 0.547 177.028 176.519 -0.063 0.000 1.164 155 W CA -0.424 56.889 57.345 -0.054 0.000 1.204 155 W CB 1.186 30.602 29.460 -0.074 0.000 1.213 155 W HN 0.031 nan 8.180 nan 0.000 0.539 156 T N 2.978 117.650 114.554 0.197 0.000 2.733 156 T HA 0.313 4.664 4.350 0.001 0.000 0.294 156 T C -0.246 174.533 174.700 0.131 0.000 0.956 156 T CA -0.602 61.557 62.100 0.099 0.000 0.987 156 T CB 0.413 69.331 68.868 0.083 0.000 0.920 156 T HN 0.088 nan 8.240 nan 0.000 0.470 157 V N 5.888 125.818 119.914 0.027 0.000 2.455 157 V HA 0.217 4.338 4.120 0.001 0.000 0.273 157 V C 0.672 176.846 176.094 0.134 0.000 1.045 157 V CA -0.198 62.095 62.300 -0.012 0.000 0.976 157 V CB -0.154 31.649 31.823 -0.033 0.000 0.993 157 V HN 0.976 nan 8.190 nan 0.000 0.475 158 F N 1.407 121.348 119.950 -0.015 0.000 2.704 158 F HA 0.505 5.033 4.527 0.001 0.000 0.304 158 F C 0.507 176.145 175.800 -0.270 0.000 1.094 158 F CA -0.146 57.808 58.000 -0.076 0.000 1.275 158 F CB 0.422 39.281 39.000 -0.234 0.000 1.073 158 F HN 0.439 nan 8.300 nan 0.000 0.586 159 Q N 1.981 121.408 119.800 -0.622 0.000 2.309 159 Q HA 0.446 4.786 4.340 0.001 0.000 0.273 159 Q C -1.742 173.869 176.000 -0.648 0.000 1.040 159 Q CA -0.546 54.954 55.803 -0.504 0.000 0.834 159 Q CB 2.922 31.635 28.738 -0.041 0.000 1.345 159 Q HN 0.560 nan 8.270 nan 0.000 0.414 160 R N 2.893 122.975 120.500 -0.697 0.000 2.522 160 R HA 0.510 4.850 4.340 0.001 0.000 0.283 160 R C -1.341 174.821 176.300 -0.230 0.000 1.074 160 R CA -0.511 55.310 56.100 -0.465 0.000 0.925 160 R CB 1.206 31.212 30.300 -0.490 0.000 1.205 160 R HN 0.533 nan 8.270 nan 0.000 0.436 161 R N 4.701 125.101 120.500 -0.168 0.000 2.740 161 R HA 0.485 4.825 4.340 0.001 0.000 0.282 161 R C 0.405 176.673 176.300 -0.054 0.000 0.969 161 R CA -0.683 55.344 56.100 -0.121 0.000 0.918 161 R CB 1.867 32.108 30.300 -0.097 0.000 1.175 161 R HN 0.917 nan 8.270 nan 0.000 0.464 162 M N -1.617 117.930 119.600 -0.088 0.000 1.837 162 M HA 0.219 4.700 4.480 0.001 0.000 0.365 162 M C -0.529 175.655 176.300 -0.193 0.000 0.826 162 M CA 0.130 55.384 55.300 -0.077 0.000 1.170 162 M CB 0.728 33.298 32.600 -0.050 0.000 2.310 162 M HN 0.386 nan 8.290 nan 0.000 0.814 163 D N -0.091 120.003 120.400 -0.511 0.000 2.489 163 D HA 0.243 4.883 4.640 0.001 0.000 0.343 163 D C 1.088 176.854 176.300 -0.890 0.000 1.295 163 D CA 0.620 54.270 54.000 -0.584 0.000 0.908 163 D CB -0.054 40.630 40.800 -0.193 0.000 1.382 163 D HN 0.570 nan 8.370 nan 0.000 0.468 164 G N 0.918 108.998 108.800 -1.199 0.000 2.168 164 G HA2 -0.358 3.602 3.960 0.001 0.000 0.257 164 G HA3 -0.358 3.602 3.960 0.001 0.000 0.257 164 G C 1.144 175.970 174.900 -0.124 0.000 0.997 164 G CA 1.081 45.838 45.100 -0.572 0.000 0.708 164 G HN 0.887 nan 8.290 nan 0.000 0.520 165 S N -1.959 113.687 115.700 -0.091 0.000 2.489 165 S HA 0.376 4.846 4.470 0.001 0.000 0.228 165 S C 0.879 175.540 174.600 0.102 0.000 0.995 165 S CA 0.894 59.105 58.200 0.018 0.000 0.934 165 S CB 0.594 63.804 63.200 0.016 0.000 0.771 165 S HN 0.844 nan 8.310 nan 0.000 0.522 166 V N 2.700 122.728 119.914 0.190 0.000 2.459 166 V HA 0.386 4.507 4.120 0.001 0.000 0.295 166 V C -0.485 175.849 176.094 0.400 0.000 1.029 166 V CA -1.004 61.475 62.300 0.299 0.000 0.874 166 V CB 1.595 33.682 31.823 0.439 0.000 0.985 166 V HN 0.251 nan 8.190 nan 0.000 0.438 167 D N 2.684 123.226 120.400 0.236 0.000 2.343 167 D HA 0.176 4.816 4.640 0.001 0.000 0.255 167 D C 0.046 176.456 176.300 0.183 0.000 1.187 167 D CA 0.157 54.285 54.000 0.213 0.000 0.875 167 D CB 0.846 41.689 40.800 0.071 0.000 1.136 167 D HN 0.368 nan 8.370 nan 0.000 0.469 168 F N 2.394 122.451 119.950 0.178 0.000 2.678 168 F HA 0.153 4.681 4.527 0.001 0.000 0.305 168 F C 0.606 176.572 175.800 0.277 0.000 1.090 168 F CA -0.457 57.698 58.000 0.258 0.000 1.272 168 F CB -0.164 39.095 39.000 0.431 0.000 1.060 168 F HN 0.461 nan 8.300 nan 0.000 0.576 169 Y N 3.259 123.681 120.300 0.204 0.000 2.623 169 Y HA 0.291 4.842 4.550 0.001 0.000 0.341 169 Y C 0.405 176.343 175.900 0.064 0.000 1.292 169 Y CA -0.470 57.731 58.100 0.168 0.000 1.840 169 Y CB -0.575 37.958 38.460 0.122 0.000 1.865 169 Y HN -0.158 nan 8.280 nan 0.000 0.440 170 R N 1.408 121.871 120.500 -0.062 0.000 2.856 170 R HA 0.254 4.594 4.340 0.001 0.000 0.258 170 R C -0.491 175.804 176.300 -0.007 0.000 1.066 170 R CA -0.969 55.004 56.100 -0.213 0.000 1.045 170 R CB 0.949 30.874 30.300 -0.624 0.000 1.178 170 R HN 0.523 nan 8.270 nan 0.000 0.499 171 D N -0.638 119.749 120.400 -0.021 0.000 2.433 171 D HA -0.082 4.559 4.640 0.001 0.000 0.255 171 D C 0.858 177.337 176.300 0.299 0.000 1.226 171 D CA -0.597 53.469 54.000 0.112 0.000 1.015 171 D CB 0.457 41.302 40.800 0.075 0.000 1.091 171 D HN 0.526 nan 8.370 nan 0.000 0.527 172 W N 0.331 121.721 121.300 0.149 0.000 2.318 172 W HA -0.285 4.375 4.660 0.001 0.000 0.313 172 W C 1.881 178.545 176.519 0.242 0.000 1.221 172 W CA 2.388 59.872 57.345 0.231 0.000 1.266 172 W CB -0.528 29.038 29.460 0.178 0.000 1.150 172 W HN 0.524 nan 8.180 nan 0.000 0.496 173 A N 0.799 123.840 122.820 0.368 0.000 1.908 173 A HA -0.138 4.182 4.320 0.001 0.000 0.218 173 A C 2.167 179.831 177.584 0.134 0.000 1.181 173 A CA 2.945 55.123 52.037 0.235 0.000 0.627 173 A CB -1.327 17.786 19.000 0.189 0.000 0.818 173 A HN 0.339 nan 8.150 nan 0.000 0.445 174 A N -1.713 121.168 122.820 0.101 0.000 1.873 174 A HA -0.061 4.259 4.320 0.001 0.000 0.215 174 A C 2.091 179.767 177.584 0.153 0.000 1.186 174 A CA 1.515 53.580 52.037 0.048 0.000 0.616 174 A CB -0.781 18.108 19.000 -0.185 0.000 0.823 174 A HN 0.569 nan 8.150 nan 0.000 0.442 175 Y N 0.086 120.452 120.300 0.109 0.000 2.352 175 Y HA -0.139 4.412 4.550 0.000 0.000 0.292 175 Y C 2.399 178.254 175.900 -0.076 0.000 1.136 175 Y CA 1.794 59.923 58.100 0.048 0.000 1.227 175 Y CB -0.041 38.336 38.460 -0.138 0.000 0.991 175 Y HN 0.377 nan 8.280 nan 0.000 0.545 176 K N 0.401 120.769 120.400 -0.054 0.000 2.025 176 K HA -0.266 4.054 4.320 0.001 0.000 0.207 176 K C 2.167 178.773 176.600 0.009 0.000 1.049 176 K CA 1.828 58.042 56.287 -0.123 0.000 0.933 176 K CB -0.151 32.359 32.500 0.016 0.000 0.714 176 K HN 0.366 nan 8.250 nan 0.000 0.438 177 Q N -0.252 119.594 119.800 0.078 0.000 2.212 177 Q HA 0.063 4.403 4.340 0.001 0.000 0.199 177 Q C -0.039 176.011 176.000 0.084 0.000 0.950 177 Q CA 0.842 56.693 55.803 0.080 0.000 0.863 177 Q CB 0.366 29.155 28.738 0.086 0.000 0.944 177 Q HN 0.448 nan 8.270 nan 0.000 0.465 178 G N 0.057 108.952 108.800 0.158 0.000 2.629 178 G HA2 -0.008 3.953 3.960 0.001 0.000 0.686 178 G HA3 -0.008 3.953 3.960 0.001 0.000 0.686 178 G C -0.781 174.205 174.900 0.142 0.000 1.232 178 G CA -0.375 44.790 45.100 0.109 0.000 0.803 178 G HN 0.484 nan 8.290 nan 0.000 0.638 179 F N -1.450 118.520 119.950 0.032 0.000 2.741 179 F HA 0.923 5.450 4.527 0.000 0.000 0.311 179 F C 0.610 176.413 175.800 0.004 0.000 1.149 179 F CA -0.026 57.943 58.000 -0.052 0.000 0.930 179 F CB 1.027 39.916 39.000 -0.185 0.000 1.312 179 F HN 2.494 nan 8.300 nan 0.000 0.450 180 G N 0.505 109.455 108.800 0.249 0.000 2.352 180 G HA2 0.433 4.393 3.960 0.001 0.000 0.324 180 G HA3 0.433 4.393 3.960 0.001 0.000 0.324 180 G C -1.531 173.444 174.900 0.124 0.000 1.249 180 G CA -0.400 44.834 45.100 0.224 0.000 1.053 180 G HN 1.703 nan 8.290 nan 0.000 0.492 181 S N -1.180 114.612 115.700 0.154 0.000 2.536 181 S HA 0.573 5.043 4.470 0.001 0.000 0.287 181 S C 0.895 175.470 174.600 -0.041 0.000 1.101 181 S CA 0.317 58.523 58.200 0.010 0.000 0.950 181 S CB 1.867 65.087 63.200 0.034 0.000 1.056 181 S HN 0.686 nan 8.310 nan 0.000 0.481 182 Q N 2.728 122.283 119.800 -0.408 0.000 2.291 182 Q HA 0.062 4.402 4.340 0.001 0.000 0.205 182 Q C 1.190 177.122 176.000 -0.113 0.000 0.970 182 Q CA 1.083 56.424 55.803 -0.771 0.000 0.876 182 Q CB -0.201 27.502 28.738 -1.725 0.000 0.935 182 Q HN 0.705 nan 8.270 nan 0.000 0.455 183 L N -0.837 120.349 121.223 -0.062 0.000 2.599 183 L HA 0.110 4.450 4.340 0.001 0.000 0.230 183 L C 1.146 178.097 176.870 0.134 0.000 1.141 183 L CA 0.295 55.163 54.840 0.047 0.000 0.877 183 L CB 0.125 42.182 42.059 -0.004 0.000 1.009 183 L HN 0.218 nan 8.230 nan 0.000 0.447 184 G N -0.860 108.065 108.800 0.209 0.000 3.453 184 G HA2 0.184 4.144 3.960 0.001 0.000 0.165 184 G HA3 0.184 4.144 3.960 0.001 0.000 0.165 184 G C -0.923 174.182 174.900 0.341 0.000 1.220 184 G CA -0.456 44.778 45.100 0.224 0.000 1.305 184 G HN 0.065 nan 8.290 nan 0.000 0.695 185 E N 0.176 120.549 120.200 0.289 0.000 2.313 185 E HA 0.565 4.915 4.350 0.001 0.000 0.272 185 E C -1.023 175.872 176.600 0.491 0.000 1.038 185 E CA -0.228 56.366 56.400 0.324 0.000 0.863 185 E CB 1.489 31.390 29.700 0.335 0.000 1.060 185 E HN 0.473 nan 8.360 nan 0.000 0.402 186 F N -0.956 119.226 119.950 0.388 0.000 2.807 186 F HA 0.469 4.997 4.527 0.000 0.000 0.316 186 F C -2.091 173.809 175.800 0.166 0.000 1.162 186 F CA -1.259 56.837 58.000 0.161 0.000 0.910 186 F CB 1.183 40.260 39.000 0.128 0.000 1.314 186 F HN 0.522 nan 8.300 nan 0.000 0.454 187 W N 4.941 126.050 121.300 -0.318 0.000 2.554 187 W HA 0.403 5.064 4.660 0.000 0.000 0.324 187 W C -0.519 175.977 176.519 -0.038 0.000 1.018 187 W CA -0.941 56.212 57.345 -0.319 0.000 1.243 187 W CB 2.136 30.980 29.460 -1.027 0.000 1.345 187 W HN 0.846 nan 8.180 nan 0.000 0.441 188 L N 5.407 126.518 121.223 -0.187 0.000 2.265 188 L HA 0.164 4.504 4.340 0.001 0.000 0.215 188 L C 0.849 177.596 176.870 -0.205 0.000 1.117 188 L CA 2.376 57.166 54.840 -0.082 0.000 0.782 188 L CB -0.762 41.301 42.059 0.008 0.000 0.914 188 L HN 0.689 nan 8.230 nan 0.000 0.441 189 G N -1.415 107.138 108.800 -0.412 0.000 3.055 189 G HA2 -0.205 3.755 3.960 0.001 0.000 0.685 189 G HA3 -0.205 3.755 3.960 0.001 0.000 0.685 189 G C 0.166 174.959 174.900 -0.179 0.000 1.212 189 G CA -0.139 44.909 45.100 -0.085 0.000 0.822 189 G HN 0.108 nan 8.290 nan 0.000 0.610 190 N N 0.731 119.321 118.700 -0.183 0.000 2.166 190 N HA -0.077 4.664 4.740 0.001 0.000 0.186 190 N C 1.657 176.966 175.510 -0.334 0.000 1.019 190 N CA 1.514 54.219 53.050 -0.576 0.000 0.856 190 N CB -0.051 37.405 38.487 -1.719 0.000 0.993 190 N HN 0.651 nan 8.380 nan 0.000 0.426 191 D N 0.760 121.091 120.400 -0.116 0.000 2.144 191 D HA -0.067 4.573 4.640 0.001 0.000 0.199 191 D C 1.448 177.794 176.300 0.077 0.000 0.984 191 D CA 0.731 54.810 54.000 0.133 0.000 0.834 191 D CB -0.245 40.642 40.800 0.145 0.000 0.955 191 D HN 0.232 nan 8.370 nan 0.000 0.465 192 N N 0.663 119.352 118.700 -0.019 0.000 2.142 192 N HA -0.055 4.685 4.740 0.001 0.000 0.186 192 N C 2.153 177.611 175.510 -0.086 0.000 1.023 192 N CA 0.402 53.424 53.050 -0.046 0.000 0.852 192 N CB -0.195 38.253 38.487 -0.064 0.000 0.998 192 N HN 0.281 nan 8.380 nan 0.000 0.424 193 I N 0.444 120.920 120.570 -0.156 0.000 2.226 193 I HA -0.283 3.887 4.170 0.001 0.000 0.245 193 I C 2.409 178.444 176.117 -0.135 0.000 1.100 193 I CA 1.177 62.338 61.300 -0.232 0.000 1.374 193 I CB -0.354 37.402 38.000 -0.406 0.000 1.057 193 I HN 0.188 nan 8.210 nan 0.000 0.413 194 H N 1.480 120.487 119.070 -0.104 0.000 2.321 194 H HA -0.145 4.411 4.556 0.001 0.000 0.300 194 H C 2.146 177.450 175.328 -0.040 0.000 1.087 194 H CA 1.863 57.886 56.048 -0.040 0.000 1.319 194 H CB -0.146 29.666 29.762 0.085 0.000 1.379 194 H HN 0.265 nan 8.280 nan 0.000 0.501 195 A N 0.679 123.365 122.820 -0.223 0.000 1.940 195 A HA -0.099 4.222 4.320 0.001 0.000 0.219 195 A C 2.563 180.027 177.584 -0.200 0.000 1.176 195 A CA 1.598 53.488 52.037 -0.244 0.000 0.631 195 A CB -0.896 18.060 19.000 -0.073 0.000 0.814 195 A HN 0.507 nan 8.150 nan 0.000 0.446 196 L N -0.419 120.718 121.223 -0.143 0.000 2.217 196 L HA -0.086 4.254 4.340 0.001 0.000 0.211 196 L C 2.411 179.224 176.870 -0.095 0.000 1.107 196 L CA 1.613 56.397 54.840 -0.092 0.000 0.783 196 L CB -0.297 41.730 42.059 -0.053 0.000 0.919 196 L HN 0.652 nan 8.230 nan 0.000 0.442 197 T N -5.181 109.280 114.554 -0.154 0.000 3.044 197 T HA 0.294 4.644 4.350 0.001 0.000 0.260 197 T C 1.652 176.249 174.700 -0.172 0.000 1.019 197 T CA 0.374 62.391 62.100 -0.137 0.000 0.921 197 T CB 0.509 69.266 68.868 -0.184 0.000 1.053 197 T HN 0.143 nan 8.240 nan 0.000 0.533 198 A N 1.096 123.755 122.820 -0.268 0.000 1.898 198 A HA 0.108 4.429 4.320 0.001 0.000 0.216 198 A C 1.448 178.959 177.584 -0.122 0.000 1.181 198 A CA 0.808 52.696 52.037 -0.248 0.000 0.620 198 A CB -0.477 18.264 19.000 -0.433 0.000 0.819 198 A HN 0.538 nan 8.150 nan 0.000 0.442 199 Q N -1.027 118.708 119.800 -0.107 0.000 2.288 199 Q HA 0.467 4.808 4.340 0.001 0.000 0.254 199 Q C 0.846 176.819 176.000 -0.046 0.000 0.932 199 Q CA 0.791 56.557 55.803 -0.062 0.000 0.902 199 Q CB 0.669 29.375 28.738 -0.054 0.000 1.203 199 Q HN 0.984 nan 8.270 nan 0.000 0.415 200 G N 2.057 110.838 108.800 -0.032 0.000 2.578 200 G HA2 -0.290 3.671 3.960 0.001 0.000 0.284 200 G HA3 -0.290 3.671 3.960 0.001 0.000 0.284 200 G C -0.508 174.381 174.900 -0.018 0.000 1.283 200 G CA -0.011 45.075 45.100 -0.023 0.000 0.944 200 G HN 0.911 nan 8.290 nan 0.000 0.558 201 S N -0.775 114.919 115.700 -0.010 0.000 2.473 201 S HA 0.726 5.196 4.470 0.001 0.000 0.307 201 S C -0.187 174.423 174.600 0.018 0.000 1.094 201 S CA 0.485 58.688 58.200 0.006 0.000 1.070 201 S CB 1.377 64.583 63.200 0.011 0.000 1.019 201 S HN 1.236 nan 8.310 nan 0.000 0.480 202 S N 3.111 118.843 115.700 0.053 0.000 2.513 202 S HA 0.475 4.945 4.470 0.001 0.000 0.299 202 S C -0.884 173.826 174.600 0.182 0.000 1.087 202 S CA -0.980 57.278 58.200 0.097 0.000 1.012 202 S CB 1.446 64.723 63.200 0.128 0.000 1.044 202 S HN 0.848 nan 8.310 nan 0.000 0.485 203 E N 1.391 121.707 120.200 0.194 0.000 2.222 203 E HA 0.650 5.000 4.350 0.001 0.000 0.272 203 E C -1.128 175.715 176.600 0.405 0.000 0.982 203 E CA -0.928 55.644 56.400 0.287 0.000 0.842 203 E CB 1.191 31.042 29.700 0.251 0.000 1.144 203 E HN 0.322 nan 8.360 nan 0.000 0.397 204 L N 1.697 123.125 121.223 0.341 0.000 2.317 204 L HA 0.497 4.837 4.340 0.001 0.000 0.281 204 L C -0.732 176.210 176.870 0.120 0.000 1.024 204 L CA -0.439 54.485 54.840 0.141 0.000 0.810 204 L CB 1.458 43.411 42.059 -0.176 0.000 1.240 204 L HN 0.681 nan 8.230 nan 0.000 0.427 205 R N 3.587 124.000 120.500 -0.145 0.000 2.621 205 R HA 0.774 5.115 4.340 0.001 0.000 0.292 205 R C -1.966 174.110 176.300 -0.375 0.000 0.969 205 R CA -0.706 55.163 56.100 -0.385 0.000 0.887 205 R CB 2.035 31.647 30.300 -1.146 0.000 1.180 205 R HN 0.545 nan 8.270 nan 0.000 0.450 206 V N 4.229 123.955 119.914 -0.314 0.000 2.376 206 V HA 0.296 4.417 4.120 0.001 0.000 0.287 206 V C -0.821 174.997 176.094 -0.460 0.000 1.015 206 V CA -0.749 61.281 62.300 -0.451 0.000 0.834 206 V CB 1.644 33.074 31.823 -0.655 0.000 1.001 206 V HN 0.751 nan 8.190 nan 0.000 0.428 207 D N 5.370 125.505 120.400 -0.441 0.000 2.217 207 D HA 0.675 5.315 4.640 0.001 0.000 0.243 207 D C -0.631 175.425 176.300 -0.407 0.000 1.054 207 D CA -0.095 53.692 54.000 -0.356 0.000 0.838 207 D CB 2.572 43.189 40.800 -0.305 0.000 1.162 207 D HN 0.310 nan 8.370 nan 0.000 0.472 208 L N 1.033 122.003 121.223 -0.420 0.000 2.371 208 L HA 0.620 4.960 4.340 0.001 0.000 0.262 208 L C -0.695 175.996 176.870 -0.299 0.000 1.006 208 L CA -1.115 53.435 54.840 -0.484 0.000 0.818 208 L CB 2.533 43.977 42.059 -1.024 0.000 1.354 208 L HN -0.023 nan 8.230 nan 0.000 0.415 209 V N 0.474 120.273 119.914 -0.193 0.000 2.482 209 V HA 0.251 4.371 4.120 0.001 0.000 0.295 209 V C -0.790 175.304 176.094 -0.000 0.000 1.026 209 V CA -0.852 61.319 62.300 -0.216 0.000 0.856 209 V CB 1.745 33.281 31.823 -0.477 0.000 1.001 209 V HN 0.863 nan 8.190 nan 0.000 0.424 210 D N 2.911 123.362 120.400 0.086 0.000 2.393 210 D HA 0.151 4.791 4.640 0.001 0.000 0.246 210 D C 0.579 176.822 176.300 -0.095 0.000 1.275 210 D CA -0.468 53.521 54.000 -0.019 0.000 0.979 210 D CB 0.509 41.287 40.800 -0.035 0.000 1.101 210 D HN 0.295 nan 8.370 nan 0.000 0.505 211 F N -1.164 118.765 119.950 -0.034 0.000 2.805 211 F HA 0.085 4.612 4.527 0.000 0.000 0.301 211 F C 1.451 177.255 175.800 0.008 0.000 1.196 211 F CA 0.526 58.521 58.000 -0.007 0.000 1.439 211 F CB -0.227 38.760 39.000 -0.022 0.000 1.117 211 F HN 0.364 nan 8.300 nan 0.000 0.581 212 E N -1.055 119.219 120.200 0.124 0.000 2.693 212 E HA 0.254 4.604 4.350 0.001 0.000 0.214 212 E C 1.451 178.097 176.600 0.076 0.000 0.990 212 E CA 0.302 56.761 56.400 0.097 0.000 1.047 212 E CB 0.542 30.295 29.700 0.088 0.000 1.039 212 E HN 0.277 nan 8.360 nan 0.000 0.475 213 G N 1.812 110.644 108.800 0.054 0.000 2.179 213 G HA2 -0.240 3.721 3.960 0.001 0.000 0.260 213 G HA3 -0.240 3.721 3.960 0.001 0.000 0.260 213 G C -0.057 174.936 174.900 0.155 0.000 0.977 213 G CA -0.279 44.869 45.100 0.080 0.000 0.641 213 G HN 0.199 nan 8.290 nan 0.000 0.533 214 N N 1.148 119.919 118.700 0.118 0.000 2.442 214 N HA 0.360 5.100 4.740 0.001 0.000 0.265 214 N C -0.349 175.260 175.510 0.165 0.000 1.138 214 N CA 0.104 53.252 53.050 0.163 0.000 0.956 214 N CB 0.472 39.032 38.487 0.122 0.000 1.067 214 N HN 0.352 nan 8.380 nan 0.000 0.474 215 H N 1.204 120.300 119.070 0.042 0.000 2.580 215 H HA 0.303 4.859 4.556 0.001 0.000 0.322 215 H C 0.142 175.499 175.328 0.049 0.000 1.082 215 H CA 0.083 56.146 56.048 0.025 0.000 1.383 215 H CB 0.987 30.748 29.762 -0.003 0.000 1.450 215 H HN 0.317 nan 8.280 nan 0.000 0.505 216 Q N 2.229 122.083 119.800 0.089 0.000 2.484 216 Q HA 0.522 4.863 4.340 0.001 0.000 0.285 216 Q C -1.140 174.844 176.000 -0.028 0.000 1.097 216 Q CA -1.085 54.738 55.803 0.034 0.000 0.802 216 Q CB 3.099 31.831 28.738 -0.010 0.000 1.444 216 Q HN 0.610 nan 8.270 nan 0.000 0.429 217 F N -1.497 118.326 119.950 -0.213 0.000 2.711 217 F HA 0.921 5.448 4.527 0.000 0.000 0.313 217 F C -1.972 173.704 175.800 -0.206 0.000 1.141 217 F CA -1.067 56.756 58.000 -0.295 0.000 0.941 217 F CB 1.189 40.032 39.000 -0.262 0.000 1.349 217 F HN 0.567 nan 8.300 nan 0.000 0.464 218 A N 1.967 124.695 122.820 -0.154 0.000 2.486 218 A HA 0.755 5.075 4.320 0.001 0.000 0.300 218 A C -1.703 175.906 177.584 0.043 0.000 1.048 218 A CA -0.853 51.156 52.037 -0.047 0.000 0.696 218 A CB 1.992 21.168 19.000 0.292 0.000 1.278 218 A HN 0.962 nan 8.150 nan 0.000 0.405 219 K N 1.148 121.437 120.400 -0.184 0.000 2.422 219 K HA 0.687 5.007 4.320 0.001 0.000 0.251 219 K C -2.106 174.226 176.600 -0.445 0.000 0.933 219 K CA -0.460 55.744 56.287 -0.137 0.000 0.798 219 K CB 1.517 34.028 32.500 0.018 0.000 1.238 219 K HN 0.671 nan 8.250 nan 0.000 0.428 220 Y N 1.855 122.217 120.300 0.104 0.000 2.425 220 Y HA 0.242 4.792 4.550 0.001 0.000 0.344 220 Y C 1.062 177.039 175.900 0.129 0.000 0.969 220 Y CA -0.756 57.427 58.100 0.138 0.000 1.052 220 Y CB 2.102 40.680 38.460 0.195 0.000 1.215 220 Y HN 0.626 nan 8.280 nan 0.000 0.451 221 K N 1.179 121.713 120.400 0.224 0.000 2.063 221 K HA -0.092 4.228 4.320 0.001 0.000 0.208 221 K C 0.021 176.729 176.600 0.180 0.000 1.048 221 K CA 1.557 57.939 56.287 0.159 0.000 0.928 221 K CB 0.080 32.649 32.500 0.114 0.000 0.713 221 K HN 0.693 nan 8.250 nan 0.000 0.442 222 S N -1.451 114.380 115.700 0.218 0.000 2.564 222 S HA 0.583 5.053 4.470 0.001 0.000 0.274 222 S C -1.165 173.595 174.600 0.267 0.000 1.124 222 S CA -1.058 57.257 58.200 0.191 0.000 0.869 222 S CB 1.727 64.992 63.200 0.109 0.000 1.105 222 S HN 0.183 nan 8.310 nan 0.000 0.472 223 F N 1.019 120.986 119.950 0.029 0.000 2.623 223 F HA 0.731 5.258 4.527 0.001 0.000 0.323 223 F C -1.136 174.622 175.800 -0.070 0.000 1.158 223 F CA -0.325 57.653 58.000 -0.036 0.000 1.030 223 F CB 1.459 40.464 39.000 0.008 0.000 1.280 223 F HN 0.951 nan 8.300 nan 0.000 0.474 224 K N 5.164 125.090 120.400 -0.791 0.000 2.527 224 K HA 0.776 5.096 4.320 0.001 0.000 0.260 224 K C -2.253 173.887 176.600 -0.766 0.000 0.937 224 K CA -0.805 55.097 56.287 -0.643 0.000 0.826 224 K CB 2.543 34.882 32.500 -0.268 0.000 1.359 224 K HN 0.484 nan 8.250 nan 0.000 0.434 225 V N 2.881 122.491 119.914 -0.506 0.000 2.444 225 V HA 0.501 4.621 4.120 0.001 0.000 0.294 225 V C 0.227 176.391 176.094 0.117 0.000 1.022 225 V CA -0.783 61.377 62.300 -0.233 0.000 0.850 225 V CB 1.146 32.876 31.823 -0.154 0.000 0.992 225 V HN 0.995 nan 8.190 nan 0.000 0.426 226 A N 4.071 126.962 122.820 0.119 0.000 2.325 226 A HA 0.469 4.790 4.320 0.001 0.000 0.260 226 A C 0.312 177.812 177.584 -0.140 0.000 1.133 226 A CA -0.132 51.952 52.037 0.077 0.000 0.801 226 A CB 0.097 19.130 19.000 0.054 0.000 1.092 226 A HN 0.989 nan 8.150 nan 0.000 0.504 227 D N -1.194 118.860 120.400 -0.576 0.000 2.414 227 D HA 0.078 4.718 4.640 0.001 0.000 0.251 227 D C 0.857 176.871 176.300 -0.477 0.000 1.252 227 D CA 0.127 53.727 54.000 -0.666 0.000 0.999 227 D CB 0.158 40.578 40.800 -0.632 0.000 1.093 227 D HN 0.665 nan 8.370 nan 0.000 0.515 228 E N -0.577 119.281 120.200 -0.569 0.000 2.118 228 E HA -0.247 4.103 4.350 0.001 0.000 0.195 228 E C 1.947 178.362 176.600 -0.308 0.000 0.992 228 E CA 1.183 57.107 56.400 -0.793 0.000 0.804 228 E CB -0.324 29.199 29.700 -0.294 0.000 0.741 228 E HN 0.542 nan 8.360 nan 0.000 0.458 229 A N 0.924 123.633 122.820 -0.184 0.000 2.024 229 A HA -0.188 4.133 4.320 0.001 0.000 0.220 229 A C 1.546 179.076 177.584 -0.090 0.000 1.164 229 A CA 1.446 53.418 52.037 -0.108 0.000 0.643 229 A CB -0.277 18.677 19.000 -0.077 0.000 0.806 229 A HN 0.311 nan 8.150 nan 0.000 0.451 230 E N -0.686 119.467 120.200 -0.079 0.000 2.437 230 E HA 0.144 4.494 4.350 0.001 0.000 0.195 230 E C -0.569 176.128 176.600 0.161 0.000 1.029 230 E CA -0.315 56.111 56.400 0.043 0.000 0.948 230 E CB 0.003 29.751 29.700 0.081 0.000 1.082 230 E HN 0.501 nan 8.360 nan 0.000 0.456 231 K N 0.067 120.504 120.400 0.062 0.000 3.035 231 K HA -0.242 4.079 4.320 0.001 0.000 0.262 231 K C -0.945 175.970 176.600 0.526 0.000 1.024 231 K CA 0.466 56.944 56.287 0.320 0.000 0.748 231 K CB -1.761 30.893 32.500 0.257 0.000 1.247 231 K HN 0.360 nan 8.250 nan 0.000 0.482 232 Y N -1.750 118.777 120.300 0.378 0.000 3.305 232 Y HA -0.305 4.245 4.550 0.001 0.000 0.212 232 Y C 0.801 176.971 175.900 0.450 0.000 1.248 232 Y CA 1.408 59.684 58.100 0.293 0.000 1.359 232 Y CB -1.691 36.855 38.460 0.145 0.000 1.407 232 Y HN 0.308 nan 8.280 nan 0.000 0.572 233 K N 0.916 121.599 120.400 0.471 0.000 2.550 233 K HA 0.139 4.459 4.320 0.001 0.000 0.280 233 K C 0.145 176.793 176.600 0.081 0.000 0.987 233 K CA -0.316 56.161 56.287 0.318 0.000 1.048 233 K CB 0.282 32.886 32.500 0.173 0.000 0.879 233 K HN 0.302 nan 8.250 nan 0.000 0.491 234 L N 5.838 126.988 121.223 -0.122 0.000 2.281 234 L HA 0.224 4.564 4.340 0.001 0.000 0.285 234 L C -1.183 175.475 176.870 -0.352 0.000 1.074 234 L CA -0.073 54.447 54.840 -0.534 0.000 0.817 234 L CB 1.333 42.822 42.059 -0.949 0.000 1.168 234 L HN 0.332 nan 8.230 nan 0.000 0.434 235 V N 7.032 126.725 119.914 -0.368 0.000 2.313 235 V HA 0.393 4.513 4.120 0.001 0.000 0.278 235 V C -0.341 175.622 176.094 -0.217 0.000 1.017 235 V CA -0.495 61.668 62.300 -0.228 0.000 0.823 235 V CB 1.057 32.776 31.823 -0.173 0.000 1.010 235 V HN 0.649 nan 8.190 nan 0.000 0.443 236 L N 4.950 126.097 121.223 -0.126 0.000 2.341 236 L HA 0.916 5.257 4.340 0.001 0.000 0.278 236 L C 0.641 177.546 176.870 0.058 0.000 1.005 236 L CA 0.367 55.188 54.840 -0.033 0.000 0.818 236 L CB 1.642 43.642 42.059 -0.097 0.000 1.259 236 L HN 0.607 nan 8.230 nan 0.000 0.418 237 G N 2.723 111.609 108.800 0.143 0.000 2.535 237 G HA2 0.568 4.529 3.960 0.001 0.000 0.282 237 G HA3 0.568 4.529 3.960 0.001 0.000 0.282 237 G C -0.600 174.460 174.900 0.266 0.000 1.350 237 G CA -0.308 44.895 45.100 0.171 0.000 1.039 237 G HN 0.993 nan 8.290 nan 0.000 0.509 238 A N -0.927 122.026 122.820 0.223 0.000 2.498 238 A HA 0.414 4.735 4.320 0.001 0.000 0.239 238 A C -0.222 177.545 177.584 0.304 0.000 1.068 238 A CA -0.364 51.820 52.037 0.245 0.000 0.766 238 A CB -0.022 19.066 19.000 0.147 0.000 1.003 238 A HN 0.758 nan 8.150 nan 0.000 0.497 239 F N 3.481 123.516 119.950 0.141 0.000 2.541 239 F HA 0.273 4.800 4.527 0.000 0.000 0.378 239 F C 0.970 176.705 175.800 -0.109 0.000 1.068 239 F CA -0.023 57.905 58.000 -0.120 0.000 1.199 239 F CB 0.568 39.525 39.000 -0.071 0.000 1.091 239 F HN 0.218 nan 8.300 nan 0.000 0.555 240 V N 5.467 124.979 119.914 -0.670 0.000 2.535 240 V HA 0.283 4.403 4.120 0.001 0.000 0.246 240 V C 1.312 176.981 176.094 -0.709 0.000 1.045 240 V CA 1.275 63.286 62.300 -0.482 0.000 1.058 240 V CB -0.884 30.783 31.823 -0.259 0.000 0.689 240 V HN 1.119 nan 8.190 nan 0.000 0.461 241 G N -2.086 105.896 108.800 -1.363 0.000 2.359 241 G HA2 0.542 4.502 3.960 0.001 0.000 0.293 241 G HA3 0.542 4.502 3.960 0.001 0.000 0.293 241 G C -0.492 173.888 174.900 -0.866 0.000 1.300 241 G CA 0.165 44.641 45.100 -1.038 0.000 0.888 241 G HN 1.149 nan 8.290 nan 0.000 0.541 242 G N -1.767 106.664 108.800 -0.614 0.000 2.397 242 G HA2 0.515 4.476 3.960 0.001 0.000 0.453 242 G HA3 0.515 4.476 3.960 0.001 0.000 0.453 242 G C 0.807 175.322 174.900 -0.641 0.000 1.579 242 G CA 0.675 45.028 45.100 -1.244 0.000 0.906 242 G HN 2.107 nan 8.290 nan 0.000 0.675 243 S N 0.192 115.456 115.700 -0.727 0.000 2.419 243 S HA 0.031 4.501 4.470 0.001 0.000 0.235 243 S C 2.505 176.985 174.600 -0.199 0.000 1.019 243 S CA 1.954 59.980 58.200 -0.291 0.000 0.982 243 S CB -0.027 63.078 63.200 -0.158 0.000 0.789 243 S HN 2.034 nan 8.310 nan 0.000 0.490 244 A N 1.532 124.204 122.820 -0.246 0.000 2.119 244 A HA 0.502 4.822 4.320 0.001 0.000 0.217 244 A C 1.398 179.064 177.584 0.137 0.000 1.153 244 A CA 0.649 52.629 52.037 -0.095 0.000 0.692 244 A CB -1.175 17.631 19.000 -0.324 0.000 0.799 244 A HN 1.635 nan 8.150 nan 0.000 0.458 245 G N -0.838 108.024 108.800 0.104 0.000 2.712 245 G HA2 -0.113 3.848 3.960 0.001 0.000 0.686 245 G HA3 -0.113 3.848 3.960 0.001 0.000 0.686 245 G C -0.502 174.353 174.900 -0.075 0.000 1.321 245 G CA -0.155 44.948 45.100 0.005 0.000 0.813 245 G HN 0.678 nan 8.290 nan 0.000 0.599 246 N N 0.290 118.581 118.700 -0.682 0.000 2.807 246 N HA 0.374 5.114 4.740 0.001 0.000 0.259 246 N C 1.401 176.651 175.510 -0.432 0.000 1.149 246 N CA 0.770 53.319 53.050 -0.836 0.000 1.042 246 N CB 0.840 38.454 38.487 -1.456 0.000 1.367 246 N HN 0.636 nan 8.380 nan 0.000 0.516 247 S N 2.352 117.687 115.700 -0.609 0.000 2.489 247 S HA 0.163 4.633 4.470 0.001 0.000 0.228 247 S C 1.257 175.471 174.600 -0.643 0.000 0.995 247 S CA 0.310 57.952 58.200 -0.930 0.000 0.934 247 S CB 0.011 61.939 63.200 -2.119 0.000 0.771 247 S HN 0.635 nan 8.310 nan 0.000 0.522 248 L N 1.639 122.610 121.223 -0.421 0.000 2.685 248 L HA 0.208 4.549 4.340 0.001 0.000 0.233 248 L C 0.962 177.805 176.870 -0.043 0.000 1.173 248 L CA -0.211 54.383 54.840 -0.411 0.000 0.961 248 L CB -0.085 41.743 42.059 -0.386 0.000 1.217 248 L HN 0.183 nan 8.230 nan 0.000 0.478 249 T N -0.338 114.237 114.554 0.036 0.000 2.946 249 T HA 0.152 4.503 4.350 0.001 0.000 0.312 249 T C 1.428 176.261 174.700 0.222 0.000 1.066 249 T CA 1.050 63.219 62.100 0.116 0.000 1.138 249 T CB 0.584 69.467 68.868 0.025 0.000 1.014 249 T HN 0.669 nan 8.240 nan 0.000 0.544 250 G N 3.596 112.485 108.800 0.148 0.000 2.180 250 G HA2 -0.273 3.687 3.960 0.001 0.000 0.263 250 G HA3 -0.273 3.687 3.960 0.001 0.000 0.263 250 G C 0.669 175.600 174.900 0.052 0.000 0.989 250 G CA 0.876 46.031 45.100 0.091 0.000 0.692 250 G HN 0.943 nan 8.290 nan 0.000 0.526 251 H N -0.389 118.675 119.070 -0.010 0.000 2.539 251 H HA 0.070 4.626 4.556 0.001 0.000 0.267 251 H C 1.532 176.807 175.328 -0.089 0.000 0.982 251 H CA 0.329 56.359 56.048 -0.029 0.000 1.146 251 H CB 0.266 30.005 29.762 -0.037 0.000 1.382 251 H HN 0.492 nan 8.280 nan 0.000 0.577 252 N N 1.711 120.415 118.700 0.007 0.000 2.412 252 N HA -0.138 4.602 4.740 0.001 0.000 0.254 252 N C 0.459 175.905 175.510 -0.107 0.000 1.232 252 N CA 0.503 53.517 53.050 -0.060 0.000 0.880 252 N CB 0.193 38.665 38.487 -0.025 0.000 1.076 252 N HN 0.197 nan 8.380 nan 0.000 0.458 253 N N -0.235 118.367 118.700 -0.164 0.000 2.965 253 N HA -0.228 4.512 4.740 0.001 0.000 0.232 253 N C -1.140 174.123 175.510 -0.411 0.000 0.913 253 N CA 0.581 53.481 53.050 -0.251 0.000 0.981 253 N CB -1.452 36.916 38.487 -0.199 0.000 1.077 253 N HN 0.616 nan 8.380 nan 0.000 0.589 254 N N 0.691 119.249 118.700 -0.237 0.000 2.492 254 N HA 0.216 4.956 4.740 0.001 0.000 0.260 254 N C 0.234 175.720 175.510 -0.041 0.000 1.215 254 N CA 0.354 53.312 53.050 -0.154 0.000 0.923 254 N CB 0.143 38.672 38.487 0.069 0.000 1.092 254 N HN 0.064 nan 8.380 nan 0.000 0.448 255 F N 0.834 120.974 119.950 0.317 0.000 2.370 255 F HA 0.360 4.887 4.527 0.001 0.000 0.319 255 F C 0.759 176.857 175.800 0.497 0.000 1.129 255 F CA -0.729 57.516 58.000 0.409 0.000 1.109 255 F CB 0.367 39.536 39.000 0.282 0.000 1.262 255 F HN 0.283 nan 8.300 nan 0.000 0.534 256 F N 0.704 120.987 119.950 0.555 0.000 2.384 256 F HA 0.476 5.003 4.527 0.000 0.000 0.338 256 F C 0.056 176.086 175.800 0.383 0.000 1.103 256 F CA -0.070 58.015 58.000 0.143 0.000 1.157 256 F CB 0.707 39.683 39.000 -0.040 0.000 1.167 256 F HN 0.247 nan 8.300 nan 0.000 0.529 257 S N 2.229 117.762 115.700 -0.278 0.000 2.536 257 S HA 0.659 5.129 4.470 0.001 0.000 0.287 257 S C -0.613 173.875 174.600 -0.186 0.000 1.101 257 S CA -0.720 57.510 58.200 0.050 0.000 0.950 257 S CB 1.813 65.134 63.200 0.202 0.000 1.056 257 S HN 0.775 nan 8.310 nan 0.000 0.481 258 T N -1.217 113.404 114.554 0.112 0.000 2.907 258 T HA 0.448 4.799 4.350 0.001 0.000 0.290 258 T C 1.061 175.808 174.700 0.077 0.000 1.066 258 T CA -1.096 61.034 62.100 0.050 0.000 1.012 258 T CB 1.226 70.234 68.868 0.233 0.000 1.184 258 T HN 0.586 nan 8.240 nan 0.000 0.522 259 K N 0.595 120.996 120.400 0.001 0.000 2.160 259 K HA -0.193 4.127 4.320 0.001 0.000 0.206 259 K C 0.989 177.592 176.600 0.005 0.000 1.047 259 K CA 2.141 58.417 56.287 -0.019 0.000 0.930 259 K CB -0.519 31.827 32.500 -0.257 0.000 0.720 259 K HN 0.728 nan 8.250 nan 0.000 0.450 260 D N 0.075 120.492 120.400 0.029 0.000 2.349 260 D HA -0.062 4.578 4.640 0.001 0.000 0.214 260 D C 0.032 176.344 176.300 0.021 0.000 1.063 260 D CA 0.059 54.077 54.000 0.029 0.000 0.847 260 D CB 0.248 41.072 40.800 0.039 0.000 0.933 260 D HN 0.411 nan 8.370 nan 0.000 0.513 261 Q N 0.935 120.768 119.800 0.055 0.000 2.878 261 Q HA 0.119 4.459 4.340 0.001 0.000 0.232 261 Q C -1.783 174.232 176.000 0.026 0.000 0.893 261 Q CA -0.529 55.252 55.803 -0.038 0.000 0.742 261 Q CB 0.996 29.597 28.738 -0.228 0.000 1.354 261 Q HN -0.141 nan 8.270 nan 0.000 0.466 262 D N 2.685 123.083 120.400 -0.004 0.000 2.393 262 D HA 0.129 4.770 4.640 0.001 0.000 0.232 262 D C -0.366 175.949 176.300 0.025 0.000 1.192 262 D CA 0.066 54.081 54.000 0.024 0.000 0.882 262 D CB 0.686 41.485 40.800 -0.001 0.000 1.038 262 D HN 0.505 nan 8.370 nan 0.000 0.499 263 N N 3.064 121.822 118.700 0.096 0.000 2.282 263 N HA 0.063 4.803 4.740 0.001 0.000 0.240 263 N C -0.400 175.246 175.510 0.227 0.000 1.182 263 N CA -0.329 52.791 53.050 0.118 0.000 0.874 263 N CB 0.599 39.177 38.487 0.152 0.000 1.126 263 N HN 0.549 nan 8.380 nan 0.000 0.516 264 D N -1.118 119.390 120.400 0.180 0.000 2.466 264 D HA 0.134 4.774 4.640 0.001 0.000 0.262 264 D C 1.276 177.653 176.300 0.129 0.000 1.177 264 D CA -0.753 53.362 54.000 0.192 0.000 1.035 264 D CB 0.897 41.797 40.800 0.168 0.000 1.105 264 D HN -0.128 nan 8.370 nan 0.000 0.551 265 V N -2.784 117.193 119.914 0.106 0.000 3.376 265 V HA 0.261 4.381 4.120 0.001 0.000 0.313 265 V C 0.495 176.612 176.094 0.039 0.000 1.393 265 V CA -0.133 62.211 62.300 0.073 0.000 1.125 265 V CB -0.619 31.250 31.823 0.076 0.000 1.037 265 V HN 0.493 nan 8.190 nan 0.000 0.440 266 S N 0.968 116.680 115.700 0.021 0.000 2.672 266 S HA 0.413 4.883 4.470 0.001 0.000 0.276 266 S C 1.491 176.088 174.600 -0.006 0.000 1.207 266 S CA 0.293 58.492 58.200 -0.003 0.000 1.002 266 S CB 1.761 64.940 63.200 -0.033 0.000 0.998 266 S HN 0.808 nan 8.310 nan 0.000 0.542 267 S N 1.789 117.485 115.700 -0.008 0.000 2.461 267 S HA 0.063 4.533 4.470 0.001 0.000 0.228 267 S C 0.874 175.456 174.600 -0.029 0.000 1.005 267 S CA 0.375 58.568 58.200 -0.012 0.000 0.942 267 S CB -0.676 62.520 63.200 -0.006 0.000 0.776 267 S HN 0.854 nan 8.310 nan 0.000 0.514 268 S N 1.858 117.532 115.700 -0.044 0.000 2.672 268 S HA 0.397 4.867 4.470 0.001 0.000 0.276 268 S C -0.239 174.309 174.600 -0.087 0.000 1.207 268 S CA -0.870 57.286 58.200 -0.073 0.000 1.002 268 S CB 0.509 63.648 63.200 -0.102 0.000 0.998 268 S HN 0.266 nan 8.310 nan 0.000 0.542 269 N N 0.607 119.247 118.700 -0.100 0.000 2.555 269 N HA 0.138 4.878 4.740 0.001 0.000 0.244 269 N C 0.899 176.306 175.510 -0.172 0.000 1.114 269 N CA -0.401 52.591 53.050 -0.096 0.000 0.963 269 N CB -0.392 38.060 38.487 -0.057 0.000 1.276 269 N HN 0.651 nan 8.380 nan 0.000 0.510 270 c N 2.535 120.986 118.600 -0.249 0.000 2.376 270 c HA -0.217 4.353 4.570 0.001 0.000 0.275 270 c C 2.627 176.390 174.090 -0.545 0.000 1.200 270 c CA 1.438 57.469 56.329 -0.497 0.000 1.756 270 c CB -1.331 40.639 42.510 -0.900 0.000 2.050 270 c HN 0.847 nan 8.230 nan 0.000 0.460 271 A N 0.171 122.790 122.820 -0.336 0.000 1.940 271 A HA -0.219 4.101 4.320 0.001 0.000 0.219 271 A C 2.032 179.724 177.584 0.179 0.000 1.176 271 A CA 1.931 54.014 52.037 0.077 0.000 0.631 271 A CB -0.515 18.581 19.000 0.160 0.000 0.814 271 A HN 0.770 nan 8.150 nan 0.000 0.446 272 E N -0.664 119.585 120.200 0.081 0.000 2.033 272 E HA -0.162 4.189 4.350 0.001 0.000 0.189 272 E C 2.104 178.639 176.600 -0.108 0.000 0.979 272 E CA 1.191 57.663 56.400 0.120 0.000 0.802 272 E CB -0.180 29.558 29.700 0.063 0.000 0.763 272 E HN 0.650 nan 8.360 nan 0.000 0.449 273 K N 0.392 120.635 120.400 -0.262 0.000 2.113 273 K HA -0.149 4.172 4.320 0.001 0.000 0.208 273 K C 1.017 177.182 176.600 -0.725 0.000 1.047 273 K CA 1.337 57.299 56.287 -0.542 0.000 0.928 273 K CB -0.031 32.025 32.500 -0.739 0.000 0.716 273 K HN 0.010 nan 8.250 nan 0.000 0.446 274 F N 1.404 121.293 119.950 -0.102 0.000 2.647 274 F HA 0.240 4.767 4.527 0.000 0.000 0.300 274 F C -0.213 175.582 175.800 -0.008 0.000 1.106 274 F CA -0.385 57.587 58.000 -0.047 0.000 1.313 274 F CB 0.387 39.383 39.000 -0.006 0.000 1.007 274 F HN -0.031 nan 8.300 nan 0.000 0.536 275 Q N 0.981 120.786 119.800 0.009 0.000 2.437 275 Q HA -0.164 4.176 4.340 0.001 0.000 0.354 275 Q C 0.248 176.400 176.000 0.253 0.000 1.402 275 Q CA 1.140 56.842 55.803 -0.170 0.000 1.020 275 Q CB -1.567 26.929 28.738 -0.404 0.000 1.220 275 Q HN 0.670 nan 8.270 nan 0.000 0.368 276 G N -1.643 107.442 108.800 0.475 0.000 2.404 276 G HA2 0.568 4.529 3.960 0.001 0.000 0.298 276 G HA3 0.568 4.529 3.960 0.001 0.000 0.298 276 G C -1.466 173.607 174.900 0.290 0.000 1.577 276 G CA -0.250 45.108 45.100 0.430 0.000 0.847 276 G HN 0.497 nan 8.290 nan 0.000 0.598 277 A N 1.162 123.963 122.820 -0.033 0.000 2.331 277 A HA 0.870 5.190 4.320 0.001 0.000 0.283 277 A C -0.410 176.784 177.584 -0.650 0.000 1.142 277 A CA -0.397 51.289 52.037 -0.586 0.000 0.812 277 A CB 0.768 18.878 19.000 -1.483 0.000 1.074 277 A HN 1.326 nan 8.150 nan 0.000 0.497 278 W N 2.154 122.611 121.300 -1.404 0.000 2.895 278 W HA 0.317 4.977 4.660 0.000 0.000 0.377 278 W C -1.532 174.304 176.519 -1.138 0.000 1.191 278 W CA -0.864 55.717 57.345 -1.274 0.000 1.179 278 W CB 0.831 29.512 29.460 -1.297 0.000 1.469 278 W HN 0.684 nan 8.180 nan 0.000 0.577 279 W N 4.168 125.138 121.300 -0.550 0.000 1.738 279 W HA 0.197 4.858 4.660 0.000 0.000 0.399 279 W C -0.912 175.629 176.519 0.036 0.000 0.744 279 W CA -0.367 56.885 57.345 -0.155 0.000 1.695 279 W CB -0.884 28.500 29.460 -0.125 0.000 1.820 279 W HN 0.059 nan 8.180 nan 0.000 0.262 280 Y N 0.820 121.304 120.300 0.307 0.000 2.336 280 Y HA 0.275 4.825 4.550 0.000 0.000 0.331 280 Y C 0.947 176.924 175.900 0.127 0.000 1.211 280 Y CA 0.312 58.568 58.100 0.260 0.000 1.346 280 Y CB 0.706 39.276 38.460 0.183 0.000 1.271 280 Y HN 0.269 nan 8.280 nan 0.000 0.538 281 A N 0.924 123.868 122.820 0.206 0.000 1.936 281 A HA 0.243 4.564 4.320 0.001 0.000 0.197 281 A C -0.582 177.033 177.584 0.051 0.000 2.189 281 A CA 0.208 52.288 52.037 0.071 0.000 1.491 281 A CB -0.163 18.794 19.000 -0.070 0.000 1.021 281 A HN 0.573 nan 8.150 nan 0.000 0.537 282 D N 0.758 121.145 120.400 -0.021 0.000 2.485 282 D HA 0.390 5.030 4.640 0.001 0.000 0.256 282 D C 0.031 176.120 176.300 -0.353 0.000 1.141 282 D CA -0.276 53.659 54.000 -0.110 0.000 0.942 282 D CB 0.076 40.858 40.800 -0.031 0.000 1.003 282 D HN 0.631 nan 8.370 nan 0.000 0.507 283 c N 2.355 120.820 118.600 -0.225 0.000 2.642 283 c HA 0.298 4.868 4.570 0.001 0.000 0.420 283 c C 1.000 174.821 174.090 -0.449 0.000 1.349 283 c CA -0.407 55.796 56.329 -0.211 0.000 1.821 283 c CB 0.199 42.726 42.510 0.028 0.000 2.637 283 c HN 0.643 nan 8.230 nan 0.000 0.605 284 H N 1.474 120.498 119.070 -0.077 0.000 3.622 284 H HA 0.469 5.025 4.556 0.000 0.000 0.259 284 H C 0.591 175.733 175.328 -0.310 0.000 1.145 284 H CA 0.884 56.907 56.048 -0.041 0.000 1.178 284 H CB 0.530 30.286 29.762 -0.010 0.000 1.542 284 H HN 0.971 nan 8.280 nan 0.000 0.586 285 A N 0.988 123.363 122.820 -0.742 0.000 2.609 285 A HA 0.531 4.852 4.320 0.001 0.000 0.291 285 A C -0.020 176.934 177.584 -1.050 0.000 1.096 285 A CA -0.218 51.354 52.037 -0.775 0.000 0.684 285 A CB 1.151 19.995 19.000 -0.260 0.000 1.282 285 A HN 0.141 nan 8.150 nan 0.000 0.412 286 S N 0.474 115.853 115.700 -0.536 0.000 2.617 286 S HA 0.574 5.045 4.470 0.001 0.000 0.259 286 S C 0.106 174.523 174.600 -0.304 0.000 1.301 286 S CA 0.341 58.394 58.200 -0.245 0.000 0.984 286 S CB 0.277 63.492 63.200 0.025 0.000 0.954 286 S HN 1.380 nan 8.310 nan 0.000 0.572 287 N N -0.801 117.683 118.700 -0.360 0.000 3.278 287 N HA 0.363 5.103 4.740 0.001 0.000 0.307 287 N C 0.457 175.719 175.510 -0.413 0.000 1.551 287 N CA -1.052 51.631 53.050 -0.610 0.000 0.794 287 N CB -0.119 37.413 38.487 -1.591 0.000 1.770 287 N HN 0.401 nan 8.380 nan 0.000 0.612 288 L N -1.040 119.929 121.223 -0.423 0.000 2.261 288 L HA -0.063 4.278 4.340 0.001 0.000 0.216 288 L C 0.539 177.379 176.870 -0.050 0.000 1.114 288 L CA 1.129 55.914 54.840 -0.092 0.000 0.777 288 L CB -0.612 41.536 42.059 0.149 0.000 0.910 288 L HN 0.543 nan 8.230 nan 0.000 0.440 289 N N -0.030 118.638 118.700 -0.055 0.000 2.230 289 N HA 0.097 4.837 4.740 0.001 0.000 0.202 289 N C 0.768 176.387 175.510 0.181 0.000 1.119 289 N CA 0.236 53.391 53.050 0.176 0.000 0.851 289 N CB 0.432 39.157 38.487 0.397 0.000 0.990 289 N HN 0.194 nan 8.380 nan 0.000 0.497 290 G N 0.206 109.036 108.800 0.049 0.000 2.588 290 G HA2 0.310 4.270 3.960 0.001 0.000 0.278 290 G HA3 0.310 4.270 3.960 0.001 0.000 0.278 290 G C -0.232 174.748 174.900 0.133 0.000 1.307 290 G CA -0.492 44.673 45.100 0.109 0.000 1.016 290 G HN 0.200 nan 8.290 nan 0.000 0.503 291 L N -0.306 120.988 121.223 0.118 0.000 2.499 291 L HA 0.187 4.528 4.340 0.001 0.000 0.273 291 L C -0.237 176.713 176.870 0.132 0.000 1.195 291 L CA -0.407 54.511 54.840 0.129 0.000 0.882 291 L CB 0.115 42.210 42.059 0.059 0.000 1.133 291 L HN 0.434 nan 8.230 nan 0.000 0.483 292 Y N 6.154 126.493 120.300 0.064 0.000 2.640 292 Y HA 0.264 4.814 4.550 0.000 0.000 0.355 292 Y C -0.073 175.872 175.900 0.076 0.000 1.088 292 Y CA -0.259 57.882 58.100 0.068 0.000 1.443 292 Y CB -0.032 38.469 38.460 0.069 0.000 1.224 292 Y HN 0.498 nan 8.280 nan 0.000 0.516 293 L N 6.773 127.970 121.223 -0.042 0.000 2.490 293 L HA 0.111 4.451 4.340 0.001 0.000 0.274 293 L C -0.114 176.764 176.870 0.012 0.000 1.201 293 L CA 0.634 55.464 54.840 -0.017 0.000 0.869 293 L CB 0.310 42.325 42.059 -0.074 0.000 1.123 293 L HN 0.624 nan 8.230 nan 0.000 0.484 294 M N 1.968 121.595 119.600 0.045 0.000 2.395 294 M HA 0.546 5.027 4.480 0.001 0.000 0.307 294 M C 0.430 176.721 176.300 -0.016 0.000 1.091 294 M CA -0.351 54.981 55.300 0.054 0.000 0.919 294 M CB 2.125 34.795 32.600 0.116 0.000 1.662 294 M HN 0.794 nan 8.290 nan 0.000 0.440 302 N N -0.435 118.119 118.700 -0.243 0.000 2.509 302 N HA 0.767 5.507 4.740 0.001 0.000 0.280 302 N C 0.661 176.080 175.510 -0.152 0.000 1.306 302 N CA 1.195 54.048 53.050 -0.328 0.000 0.782 302 N CB 1.916 39.938 38.487 -0.775 0.000 1.493 302 N HN 2.215 nan 8.380 nan 0.000 0.498 303 G N 0.237 108.899 108.800 -0.230 0.000 2.574 303 G HA2 -0.230 3.730 3.960 0.001 0.000 0.286 303 G HA3 -0.230 3.730 3.960 0.001 0.000 0.286 303 G C -0.344 174.295 174.900 -0.435 0.000 1.212 303 G CA 0.637 45.339 45.100 -0.663 0.000 0.979 303 G HN 0.890 nan 8.290 nan 0.000 0.557 304 I N -0.860 119.586 120.570 -0.207 0.000 2.957 304 I HA 0.781 4.952 4.170 0.001 0.000 0.310 304 I C -0.390 175.797 176.117 0.116 0.000 1.063 304 I CA -1.200 60.075 61.300 -0.041 0.000 1.033 304 I CB 1.634 39.623 38.000 -0.017 0.000 1.230 304 I HN 0.647 nan 8.210 nan 0.000 0.447 305 N N 3.274 122.037 118.700 0.104 0.000 2.456 305 N HA 0.487 5.227 4.740 0.001 0.000 0.296 305 N C -1.778 173.907 175.510 0.292 0.000 1.102 305 N CA -0.439 52.730 53.050 0.197 0.000 0.924 305 N CB 1.558 40.087 38.487 0.070 0.000 1.186 305 N HN 0.756 nan 8.380 nan 0.000 0.492 306 W N 3.799 125.225 121.300 0.210 0.000 3.097 306 W HA 0.411 5.071 4.660 0.001 0.000 0.325 306 W C -1.927 174.720 176.519 0.213 0.000 1.056 306 W CA -0.496 56.922 57.345 0.121 0.000 1.254 306 W CB 0.938 30.389 29.460 -0.014 0.000 1.202 306 W HN 0.519 nan 8.180 nan 0.000 0.400 307 S N 3.266 118.903 115.700 -0.106 0.000 2.541 307 S HA 0.734 5.205 4.470 0.001 0.000 0.280 307 S C 0.205 174.684 174.600 -0.201 0.000 1.112 307 S CA 0.318 58.534 58.200 0.027 0.000 0.925 307 S CB 1.913 65.261 63.200 0.247 0.000 1.067 307 S HN 0.710 nan 8.310 nan 0.000 0.479 308 A N 2.523 125.265 122.820 -0.130 0.000 2.267 308 A HA 0.699 5.020 4.320 0.001 0.000 0.213 308 A C 0.801 178.356 177.584 -0.050 0.000 1.192 308 A CA 0.485 52.421 52.037 -0.168 0.000 0.851 308 A CB -0.135 18.739 19.000 -0.210 0.000 0.881 308 A HN 1.186 nan 8.150 nan 0.000 0.494 309 A N 1.872 124.722 122.820 0.050 0.000 2.273 309 A HA 0.540 4.860 4.320 0.001 0.000 0.315 309 A C 0.066 177.782 177.584 0.219 0.000 1.256 309 A CA -0.873 51.235 52.037 0.119 0.000 0.851 309 A CB 0.366 19.412 19.000 0.076 0.000 1.172 309 A HN 0.279 nan 8.150 nan 0.000 0.508 310 K N 2.061 122.549 120.400 0.147 0.000 2.448 310 K HA 0.338 4.658 4.320 0.001 0.000 0.278 310 K C 0.747 177.387 176.600 0.066 0.000 1.009 310 K CA 0.673 57.009 56.287 0.082 0.000 0.995 310 K CB 0.127 32.630 32.500 0.005 0.000 0.917 310 K HN 1.885 nan 8.250 nan 0.000 0.481 311 G N 1.822 110.577 108.800 -0.075 0.000 2.175 311 G HA2 -0.252 3.708 3.960 0.001 0.000 0.244 311 G HA3 -0.252 3.708 3.960 0.001 0.000 0.244 311 G C -0.796 173.759 174.900 -0.576 0.000 0.982 311 G CA 0.228 45.125 45.100 -0.338 0.000 0.641 311 G HN 0.619 nan 8.290 nan 0.000 0.527 312 Y N 1.052 121.331 120.300 -0.036 0.000 2.329 312 Y HA 0.597 5.147 4.550 0.000 0.000 0.328 312 Y C 0.473 176.331 175.900 -0.071 0.000 0.992 312 Y CA -1.049 57.008 58.100 -0.072 0.000 1.151 312 Y CB 1.441 39.866 38.460 -0.059 0.000 1.150 312 Y HN 0.008 nan 8.280 nan 0.000 0.450 313 K N 2.349 122.738 120.400 -0.017 0.000 2.087 313 K HA 0.495 4.815 4.320 0.001 0.000 0.255 313 K C -1.520 174.993 176.600 -0.145 0.000 0.988 313 K CA -0.932 55.346 56.287 -0.015 0.000 0.915 313 K CB 1.273 33.751 32.500 -0.036 0.000 1.043 313 K HN 0.554 nan 8.250 nan 0.000 0.457 314 Y N -0.102 120.231 120.300 0.055 0.000 2.373 314 Y HA 0.123 4.674 4.550 0.000 0.000 0.336 314 Y C -0.046 175.793 175.900 -0.102 0.000 0.979 314 Y CA -0.504 57.589 58.100 -0.012 0.000 1.080 314 Y CB 2.318 40.866 38.460 0.148 0.000 1.190 314 Y HN 0.492 nan 8.280 nan 0.000 0.446 315 S N 4.364 119.990 115.700 -0.123 0.000 2.475 315 S HA 0.584 5.054 4.470 0.001 0.000 0.281 315 S C -1.426 173.018 174.600 -0.261 0.000 1.198 315 S CA -0.189 57.965 58.200 -0.078 0.000 1.063 315 S CB -0.004 63.177 63.200 -0.031 0.000 0.972 315 S HN 0.509 nan 8.310 nan 0.000 0.486 316 Y N 2.890 123.287 120.300 0.162 0.000 2.462 316 Y HA 0.420 4.970 4.550 0.000 0.000 0.346 316 Y C 0.968 176.696 175.900 -0.286 0.000 0.976 316 Y CA -0.884 57.194 58.100 -0.037 0.000 1.044 316 Y CB 1.954 40.376 38.460 -0.063 0.000 1.230 316 Y HN 0.658 nan 8.280 nan 0.000 0.455 317 K N 0.822 120.882 120.400 -0.567 0.000 2.166 317 K HA 0.233 4.553 4.320 0.001 0.000 0.201 317 K C -0.543 175.961 176.600 -0.160 0.000 1.052 317 K CA 0.778 56.570 56.287 -0.824 0.000 0.969 317 K CB 0.440 32.230 32.500 -1.183 0.000 0.761 317 K HN 0.436 nan 8.250 nan 0.000 0.459 318 V N 1.116 120.941 119.914 -0.148 0.000 2.735 318 V HA 0.319 4.439 4.120 0.001 0.000 0.310 318 V C -0.972 175.037 176.094 -0.142 0.000 1.061 318 V CA -0.850 61.386 62.300 -0.107 0.000 0.913 318 V CB 1.756 33.483 31.823 -0.161 0.000 1.005 318 V HN 0.323 nan 8.190 nan 0.000 0.428 319 S N 2.991 118.604 115.700 -0.146 0.000 2.549 319 S HA 0.815 5.285 4.470 0.001 0.000 0.280 319 S C -1.250 173.204 174.600 -0.243 0.000 1.109 319 S CA -0.796 57.272 58.200 -0.220 0.000 0.905 319 S CB 2.512 65.611 63.200 -0.168 0.000 1.081 319 S HN 0.712 nan 8.310 nan 0.000 0.477 320 E N 1.682 121.696 120.200 -0.310 0.000 2.291 320 E HA 0.355 4.705 4.350 0.001 0.000 0.276 320 E C -1.368 174.968 176.600 -0.440 0.000 0.896 320 E CA -0.398 55.791 56.400 -0.352 0.000 0.774 320 E CB 2.203 31.721 29.700 -0.304 0.000 1.227 320 E HN 0.687 nan 8.360 nan 0.000 0.413 321 M N 3.536 122.782 119.600 -0.590 0.000 2.294 321 M HA 0.439 4.919 4.480 0.001 0.000 0.335 321 M C -0.439 175.265 176.300 -0.994 0.000 1.079 321 M CA -0.547 54.268 55.300 -0.808 0.000 0.982 321 M CB 1.505 33.508 32.600 -0.994 0.000 1.651 321 M HN 0.342 nan 8.290 nan 0.000 0.437 322 K N 1.555 121.631 120.400 -0.541 0.000 2.533 322 K HA 0.871 5.192 4.320 0.001 0.000 0.272 322 K C -1.369 175.372 176.600 0.235 0.000 0.985 322 K CA -0.976 55.235 56.287 -0.128 0.000 0.876 322 K CB 2.269 34.699 32.500 -0.118 0.000 1.452 322 K HN 0.546 nan 8.250 nan 0.000 0.439 323 V N -2.179 118.009 119.914 0.457 0.000 3.040 323 V HA 0.796 4.916 4.120 0.001 0.000 0.312 323 V C -0.995 175.308 176.094 0.348 0.000 1.115 323 V CA -0.981 61.610 62.300 0.486 0.000 0.998 323 V CB 1.942 33.994 31.823 0.382 0.000 1.042 323 V HN 1.013 nan 8.190 nan 0.000 0.433 324 R N 2.249 122.806 120.500 0.094 0.000 2.594 324 R HA 0.543 4.884 4.340 0.001 0.000 0.265 324 R C -3.166 173.020 176.300 -0.190 0.000 1.070 324 R CA -1.578 54.358 56.100 -0.273 0.000 0.909 324 R CB 2.968 32.642 30.300 -1.043 0.000 1.243 324 R HN 0.706 nan 8.270 nan 0.000 0.455 325 P HA 0.050 nan 4.420 nan 0.000 0.266 325 P C -0.713 176.513 177.300 -0.123 0.000 1.195 325 P CA 0.092 63.132 63.100 -0.101 0.000 0.768 325 P CB 1.014 32.660 31.700 -0.090 0.000 0.838 326 A N 0.000 122.783 122.820 -0.062 0.000 2.254 326 A HA 0.000 4.320 4.320 0.001 0.000 0.244 326 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 326 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 326 A HN 0.000 nan 8.150 nan 0.000 0.486