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 1u46_1_B DATA FIRST_RESID 117 DATA SEQUENCE LTCLIGEKDL RLLEKLGXXX XGVVRRGEWD APSGKTVSVA VKCXXXXXXX DATA SEQUENCE XXXXMDDFIR EVNAMHSLDH RNLIRLYGVV LTPPMKMVTE LAPLGSLLDR DATA SEQUENCE LRKHQGXXLL 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 0.000 176.949 176.870 0.132 0.000 1.165 117 L CA 0.000 54.886 54.840 0.077 0.000 0.813 117 L CB 0.000 42.104 42.059 0.075 0.000 0.961 118 T N 3.657 118.313 114.554 0.170 0.000 2.807 118 T HA 0.747 5.096 4.350 -0.001 0.000 0.279 118 T C -0.399 174.394 174.700 0.155 0.000 0.993 118 T CA -0.323 61.888 62.100 0.184 0.000 0.970 118 T CB 1.040 70.066 68.868 0.263 0.000 0.950 118 T HN 0.805 nan 8.240 nan 0.000 0.441 119 C N 2.572 121.956 119.300 0.140 0.000 2.779 119 C HA 0.808 5.267 4.460 -0.001 0.000 0.314 119 C C -0.169 174.878 174.990 0.095 0.000 1.231 119 C CA -1.411 57.685 59.018 0.132 0.000 1.652 119 C CB -0.139 27.714 27.740 0.189 0.000 2.198 119 C HN 0.862 nan 8.230 nan 0.000 0.483 120 L N 1.838 123.114 121.223 0.089 0.000 2.397 120 L HA 0.501 4.840 4.340 -0.001 0.000 0.271 120 L C -0.101 176.827 176.870 0.097 0.000 1.148 120 L CA 0.058 54.941 54.840 0.072 0.000 0.825 120 L CB 0.536 42.633 42.059 0.063 0.000 1.117 120 L HN 0.643 nan 8.230 nan 0.000 0.456 121 I N 1.185 121.796 120.570 0.068 0.000 2.509 121 I HA 0.394 4.563 4.170 -0.001 0.000 0.293 121 I C 0.532 176.699 176.117 0.083 0.000 1.020 121 I CA -0.432 60.929 61.300 0.102 0.000 1.088 121 I CB 2.089 40.062 38.000 -0.044 0.000 1.267 121 I HN 0.593 nan 8.210 nan 0.000 0.430 122 G N 2.432 111.301 108.800 0.116 0.000 2.395 122 G HA2 0.157 4.117 3.960 -0.001 0.000 0.283 122 G HA3 0.157 4.117 3.960 -0.001 0.000 0.283 122 G C 0.594 175.539 174.900 0.075 0.000 1.178 122 G CA -0.152 44.996 45.100 0.081 0.000 0.837 122 G HN 0.733 nan 8.290 nan 0.000 0.518 123 E N 1.259 121.488 120.200 0.048 0.000 2.273 123 E HA -0.152 4.197 4.350 -0.001 0.000 0.198 123 E C 1.977 178.609 176.600 0.054 0.000 1.002 123 E CA 1.395 57.819 56.400 0.040 0.000 0.828 123 E CB 0.057 29.770 29.700 0.022 0.000 0.747 123 E HN 0.636 nan 8.360 nan 0.000 0.491 124 K N -0.301 120.136 120.400 0.061 0.000 2.365 124 K HA -0.006 4.313 4.320 -0.001 0.000 0.197 124 K C 0.595 177.246 176.600 0.084 0.000 1.042 124 K CA 0.860 57.183 56.287 0.060 0.000 0.987 124 K CB 0.295 32.823 32.500 0.047 0.000 0.779 124 K HN 0.074 nan 8.250 nan 0.000 0.484 125 D N 0.594 121.070 120.400 0.127 0.000 2.340 125 D HA 0.071 4.711 4.640 -0.001 0.000 0.220 125 D C -0.102 176.362 176.300 0.273 0.000 1.039 125 D CA 0.464 54.577 54.000 0.188 0.000 0.866 125 D CB 0.277 41.228 40.800 0.251 0.000 0.913 125 D HN 0.083 nan 8.370 nan 0.000 0.523 126 L N 0.786 122.119 121.223 0.182 0.000 2.313 126 L HA 0.426 4.765 4.340 -0.001 0.000 0.283 126 L C 0.131 177.061 176.870 0.100 0.000 1.013 126 L CA -0.676 54.257 54.840 0.155 0.000 0.816 126 L CB 1.942 44.049 42.059 0.081 0.000 1.236 126 L HN -0.431 nan 8.230 nan 0.000 0.419 127 R N 4.369 124.928 120.500 0.099 0.000 2.229 127 R HA 0.515 4.854 4.340 -0.001 0.000 0.332 127 R C -0.963 175.372 176.300 0.058 0.000 0.989 127 R CA -0.519 55.621 56.100 0.066 0.000 0.842 127 R CB 1.050 31.386 30.300 0.060 0.000 1.119 127 R HN 0.490 nan 8.270 nan 0.000 0.456 128 L N 5.305 126.553 121.223 0.042 0.000 2.290 128 L HA 0.314 4.653 4.340 -0.001 0.000 0.284 128 L C 0.478 177.365 176.870 0.028 0.000 1.078 128 L CA -0.272 54.587 54.840 0.032 0.000 0.815 128 L CB 0.473 42.546 42.059 0.023 0.000 1.162 128 L HN 0.456 nan 8.230 nan 0.000 0.435 129 L N 1.903 123.142 121.223 0.027 0.000 2.812 129 L HA 0.371 4.710 4.340 -0.001 0.000 0.172 129 L C 0.764 177.643 176.870 0.015 0.000 1.892 129 L CA -0.825 54.028 54.840 0.021 0.000 2.525 129 L CB 0.067 42.141 42.059 0.024 0.000 2.930 129 L HN 0.600 nan 8.230 nan 0.000 0.625 130 E N 1.183 121.391 120.200 0.012 0.000 2.374 130 E HA 0.147 4.497 4.350 -0.001 0.000 0.260 130 E C -1.077 175.526 176.600 0.005 0.000 1.101 130 E CA -0.478 55.927 56.400 0.008 0.000 0.907 130 E CB 0.768 30.472 29.700 0.007 0.000 1.014 130 E HN 0.270 nan 8.360 nan 0.000 0.427 131 K N 1.569 121.970 120.400 0.001 0.000 2.382 131 K HA 0.108 4.428 4.320 -0.001 0.000 0.275 131 K C 0.829 177.426 176.600 -0.005 0.000 1.009 131 K CA -0.002 56.283 56.287 -0.003 0.000 0.970 131 K CB 0.660 33.157 32.500 -0.005 0.000 0.934 131 K HN 0.461 nan 8.250 nan 0.000 0.479 132 L N 0.719 121.936 121.223 -0.011 0.000 2.425 132 L HA 0.235 4.575 4.340 -0.001 0.000 0.215 132 L C 1.051 177.908 176.870 -0.021 0.000 1.065 132 L CA 0.011 54.842 54.840 -0.015 0.000 0.842 132 L CB 0.384 42.432 42.059 -0.019 0.000 1.033 132 L HN 0.857 nan 8.230 nan 0.000 0.474 139 V N 1.843 121.754 119.914 -0.006 0.000 2.546 139 V HA 0.615 4.735 4.120 -0.001 0.000 0.284 139 V C -0.001 176.087 176.094 -0.011 0.000 1.050 139 V CA -0.502 61.792 62.300 -0.010 0.000 0.981 139 V CB 1.601 33.420 31.823 -0.007 0.000 0.990 139 V HN 0.257 nan 8.190 nan 0.000 0.474 140 V N 6.137 126.040 119.914 -0.018 0.000 2.409 140 V HA 0.513 4.632 4.120 -0.001 0.000 0.291 140 V C 0.110 176.196 176.094 -0.014 0.000 1.020 140 V CA -0.643 61.645 62.300 -0.020 0.000 0.848 140 V CB 1.512 33.313 31.823 -0.035 0.000 0.990 140 V HN 0.841 nan 8.190 nan 0.000 0.430 141 R N 3.552 124.048 120.500 -0.007 0.000 2.664 141 R HA 0.592 4.931 4.340 -0.001 0.000 0.286 141 R C -0.117 176.185 176.300 0.004 0.000 0.967 141 R CA -0.904 55.196 56.100 -0.000 0.000 0.933 141 R CB 2.401 32.705 30.300 0.005 0.000 1.146 141 R HN 0.737 nan 8.270 nan 0.000 0.468 142 R N 0.732 121.238 120.500 0.010 0.000 2.577 142 R HA 0.589 4.928 4.340 -0.001 0.000 0.269 142 R C -0.547 175.772 176.300 0.033 0.000 1.084 142 R CA -0.116 55.997 56.100 0.021 0.000 1.163 142 R CB 1.201 31.513 30.300 0.021 0.000 1.100 142 R HN 0.752 nan 8.270 nan 0.000 0.547 143 G N 0.727 109.558 108.800 0.052 0.000 2.550 143 G HA2 0.301 4.260 3.960 -0.001 0.000 0.293 143 G HA3 0.301 4.260 3.960 -0.001 0.000 0.293 143 G C -1.736 173.224 174.900 0.100 0.000 1.402 143 G CA -0.690 44.450 45.100 0.067 0.000 0.784 143 G HN 0.550 nan 8.290 nan 0.000 0.482 144 E N -0.711 119.559 120.200 0.118 0.000 2.266 144 E HA 0.371 4.720 4.350 -0.001 0.000 0.268 144 E C -1.756 174.988 176.600 0.240 0.000 0.879 144 E CA -0.706 55.786 56.400 0.154 0.000 0.762 144 E CB 2.985 32.745 29.700 0.099 0.000 1.199 144 E HN 0.399 nan 8.360 nan 0.000 0.422 145 W N 4.096 125.409 121.300 0.022 0.000 2.475 145 W HA 0.288 4.947 4.660 -0.001 0.000 0.320 145 W C -1.171 175.345 176.519 -0.006 0.000 1.022 145 W CA -1.086 56.268 57.345 0.015 0.000 1.240 145 W CB 0.876 30.348 29.460 0.019 0.000 1.328 145 W HN 0.319 nan 8.180 nan 0.000 0.439 146 D N 5.496 125.900 120.400 0.008 0.000 2.453 146 D HA 0.323 4.962 4.640 -0.001 0.000 0.223 146 D C 0.499 176.510 176.300 -0.483 0.000 1.183 146 D CA 0.302 54.185 54.000 -0.194 0.000 0.933 146 D CB 0.575 41.343 40.800 -0.053 0.000 1.038 146 D HN 0.410 nan 8.370 nan 0.000 0.513 147 A N 3.377 125.649 122.820 -0.913 0.000 2.327 147 A HA 0.345 4.664 4.320 -0.001 0.000 0.255 147 A C -1.178 176.080 177.584 -0.544 0.000 1.099 147 A CA -0.924 50.330 52.037 -1.305 0.000 0.801 147 A CB 0.245 18.249 19.000 -1.660 0.000 1.062 147 A HN 0.199 nan 8.150 nan 0.000 0.496 148 P HA -0.133 nan 4.420 nan 0.000 0.220 148 P C 1.601 178.797 177.300 -0.172 0.000 1.148 148 P CA 1.752 64.754 63.100 -0.162 0.000 0.803 148 P CB -0.035 31.630 31.700 -0.059 0.000 0.782 149 S N -1.201 114.353 115.700 -0.242 0.000 2.419 149 S HA -0.037 4.433 4.470 -0.001 0.000 0.235 149 S C 1.821 176.321 174.600 -0.166 0.000 1.019 149 S CA 1.306 59.390 58.200 -0.193 0.000 0.982 149 S CB -1.530 61.531 63.200 -0.233 0.000 0.789 149 S HN 0.316 nan 8.310 nan 0.000 0.490 150 G N 0.308 108.990 108.800 -0.198 0.000 2.163 150 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.213 150 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.213 150 G C -0.168 174.638 174.900 -0.156 0.000 0.991 150 G CA 0.006 45.016 45.100 -0.150 0.000 0.653 150 G HN 0.609 nan 8.290 nan 0.000 0.518 151 K N 1.063 121.335 120.400 -0.212 0.000 2.203 151 K HA 0.598 4.918 4.320 -0.001 0.000 0.251 151 K C 0.297 176.768 176.600 -0.216 0.000 0.944 151 K CA -0.104 56.073 56.287 -0.183 0.000 0.829 151 K CB 1.658 34.051 32.500 -0.179 0.000 1.125 151 K HN 0.275 nan 8.250 nan 0.000 0.430 152 T N -1.222 113.254 114.554 -0.130 0.000 2.749 152 T HA 0.309 4.659 4.350 -0.001 0.000 0.295 152 T C -0.002 174.665 174.700 -0.056 0.000 0.936 152 T CA -0.732 61.314 62.100 -0.090 0.000 1.060 152 T CB 0.431 69.282 68.868 -0.029 0.000 0.904 152 T HN 0.132 nan 8.240 nan 0.000 0.500 153 V N 3.981 123.885 119.914 -0.017 0.000 2.398 153 V HA 0.352 4.471 4.120 -0.001 0.000 0.286 153 V C 0.689 176.891 176.094 0.179 0.000 1.026 153 V CA -0.856 61.485 62.300 0.070 0.000 0.868 153 V CB 1.660 33.526 31.823 0.073 0.000 0.982 153 V HN 1.076 nan 8.190 nan 0.000 0.443 154 S N 3.873 119.661 115.700 0.147 0.000 2.525 154 S HA 0.385 4.854 4.470 -0.001 0.000 0.285 154 S C -0.079 174.655 174.600 0.223 0.000 1.283 154 S CA -0.278 58.014 58.200 0.153 0.000 1.072 154 S CB 0.561 63.826 63.200 0.107 0.000 0.867 154 S HN 0.831 nan 8.310 nan 0.000 0.492 155 V N 0.715 120.746 119.914 0.195 0.000 3.040 155 V HA 1.009 5.128 4.120 -0.001 0.000 0.312 155 V C -0.278 175.864 176.094 0.079 0.000 1.115 155 V CA -1.363 61.048 62.300 0.186 0.000 0.998 155 V CB 1.584 33.538 31.823 0.219 0.000 1.042 155 V HN 0.826 nan 8.190 nan 0.000 0.433 156 A N 1.827 124.662 122.820 0.025 0.000 2.312 156 A HA 0.896 5.216 4.320 -0.001 0.000 0.328 156 A C -0.629 176.938 177.584 -0.029 0.000 1.158 156 A CA -0.705 51.325 52.037 -0.010 0.000 0.821 156 A CB 1.538 20.516 19.000 -0.036 0.000 1.170 156 A HN 1.488 nan 8.150 nan 0.000 0.490 157 V N 2.407 122.308 119.914 -0.021 0.000 2.482 157 V HA 0.336 4.455 4.120 -0.001 0.000 0.295 157 V C -0.156 175.931 176.094 -0.011 0.000 1.026 157 V CA -0.608 61.678 62.300 -0.022 0.000 0.856 157 V CB 1.563 33.380 31.823 -0.010 0.000 1.001 157 V HN 0.933 nan 8.190 nan 0.000 0.424 158 K N 3.761 124.158 120.400 -0.004 0.000 2.234 158 K HA 0.597 4.916 4.320 -0.001 0.000 0.277 158 K C -0.508 176.131 176.600 0.066 0.000 1.038 158 K CA -0.232 56.065 56.287 0.016 0.000 0.888 158 K CB 0.798 33.299 32.500 0.001 0.000 1.091 158 K HN 0.798 nan 8.250 nan 0.000 0.467 172 D N 1.520 121.967 120.400 0.080 0.000 2.144 172 D HA -0.104 4.535 4.640 -0.001 0.000 0.199 172 D C 1.064 177.422 176.300 0.097 0.000 0.984 172 D CA 1.815 55.865 54.000 0.083 0.000 0.834 172 D CB -0.182 40.656 40.800 0.063 0.000 0.955 172 D HN 0.523 nan 8.370 nan 0.000 0.465 173 D N -0.160 120.300 120.400 0.100 0.000 2.097 173 D HA -0.141 4.499 4.640 -0.001 0.000 0.195 173 D C 1.816 178.176 176.300 0.101 0.000 0.989 173 D CA 0.424 54.472 54.000 0.081 0.000 0.827 173 D CB -0.558 40.281 40.800 0.065 0.000 0.966 173 D HN 0.204 nan 8.370 nan 0.000 0.456 174 F N 1.360 121.303 119.950 -0.012 0.000 2.069 174 F HA -0.177 4.350 4.527 -0.001 0.000 0.298 174 F C 2.201 177.994 175.800 -0.013 0.000 1.113 174 F CA 1.341 59.331 58.000 -0.017 0.000 1.214 174 F CB -0.287 38.703 39.000 -0.017 0.000 0.978 174 F HN -0.130 nan 8.300 nan 0.000 0.474 175 I N 0.007 120.730 120.570 0.256 0.000 2.264 175 I HA -0.305 3.864 4.170 -0.001 0.000 0.248 175 I C 2.654 178.770 176.117 -0.002 0.000 1.111 175 I CA 1.494 62.862 61.300 0.113 0.000 1.382 175 I CB -0.506 37.584 38.000 0.150 0.000 1.060 175 I HN 0.123 nan 8.210 nan 0.000 0.418 176 R N 0.710 121.219 120.500 0.015 0.000 2.075 176 R HA -0.210 4.129 4.340 -0.001 0.000 0.232 176 R C 2.301 178.576 176.300 -0.042 0.000 1.126 176 R CA 1.665 57.768 56.100 0.004 0.000 0.963 176 R CB -0.138 30.175 30.300 0.020 0.000 0.858 176 R HN 0.340 nan 8.270 nan 0.000 0.435 177 E N -0.395 119.751 120.200 -0.089 0.000 2.077 177 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 177 E C 1.823 178.318 176.600 -0.175 0.000 0.989 177 E CA 1.405 57.728 56.400 -0.128 0.000 0.800 177 E CB 0.140 29.756 29.700 -0.139 0.000 0.746 177 E HN 0.162 nan 8.360 nan 0.000 0.452 178 V N 1.905 121.661 119.914 -0.264 0.000 2.343 178 V HA -0.269 3.850 4.120 -0.001 0.000 0.247 178 V C 2.069 178.100 176.094 -0.106 0.000 1.051 178 V CA 1.874 64.020 62.300 -0.257 0.000 1.036 178 V CB -0.555 31.061 31.823 -0.346 0.000 0.654 178 V HN 0.331 nan 8.190 nan 0.000 0.451 179 N N 0.233 118.893 118.700 -0.067 0.000 2.188 179 N HA -0.078 4.662 4.740 -0.001 0.000 0.184 179 N C 1.894 177.439 175.510 0.058 0.000 1.018 179 N CA 1.553 54.609 53.050 0.010 0.000 0.858 179 N CB -0.447 38.052 38.487 0.021 0.000 0.989 179 N HN 0.480 nan 8.380 nan 0.000 0.426 180 A N 1.324 124.138 122.820 -0.011 0.000 1.883 180 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 180 A C 2.266 179.665 177.584 -0.309 0.000 1.186 180 A CA 1.391 53.349 52.037 -0.132 0.000 0.624 180 A CB -0.488 18.386 19.000 -0.210 0.000 0.822 180 A HN 0.206 nan 8.150 nan 0.000 0.444 181 M N -1.862 117.585 119.600 -0.254 0.000 2.319 181 M HA -0.082 4.397 4.480 -0.001 0.000 0.265 181 M C 2.126 178.335 176.300 -0.151 0.000 1.068 181 M CA 1.681 56.805 55.300 -0.294 0.000 1.118 181 M CB -0.511 31.961 32.600 -0.214 0.000 1.395 181 M HN 0.757 nan 8.290 nan 0.000 0.435 182 H N 0.961 119.955 119.070 -0.126 0.000 2.319 182 H HA -0.118 4.437 4.556 -0.001 0.000 0.299 182 H C 1.918 177.234 175.328 -0.021 0.000 1.092 182 H CA 2.216 58.229 56.048 -0.058 0.000 1.302 182 H CB -0.083 29.660 29.762 -0.032 0.000 1.373 182 H HN 0.341 nan 8.280 nan 0.000 0.497 183 S N 0.292 115.958 115.700 -0.058 0.000 2.727 183 S HA 0.109 4.578 4.470 -0.001 0.000 0.226 183 S C 0.259 174.860 174.600 0.001 0.000 0.963 183 S CA -0.045 58.132 58.200 -0.038 0.000 0.950 183 S CB -0.529 62.771 63.200 0.167 0.000 0.779 183 S HN 0.295 nan 8.310 nan 0.000 0.532 184 L N 1.433 122.624 121.223 -0.054 0.000 2.365 184 L HA 0.664 5.004 4.340 -0.001 0.000 0.273 184 L C -1.077 175.788 176.870 -0.009 0.000 1.000 184 L CA -0.613 54.258 54.840 0.051 0.000 0.819 184 L CB 1.888 43.874 42.059 -0.122 0.000 1.284 184 L HN 0.027 nan 8.230 nan 0.000 0.418 185 D N 1.799 122.202 120.400 0.005 0.000 2.319 185 D HA 0.298 4.937 4.640 -0.001 0.000 0.237 185 D C -1.418 174.663 176.300 -0.365 0.000 1.353 185 D CA -0.132 53.793 54.000 -0.125 0.000 0.992 185 D CB 0.792 41.562 40.800 -0.051 0.000 1.368 185 D HN 0.457 nan 8.370 nan 0.000 0.564 186 H N 2.809 121.602 119.070 -0.460 0.000 3.029 186 H HA 0.248 4.803 4.556 -0.001 0.000 0.358 186 H C 0.713 175.881 175.328 -0.265 0.000 1.129 186 H CA -0.452 55.272 56.048 -0.540 0.000 1.230 186 H CB 1.750 30.929 29.762 -0.971 0.000 1.827 186 H HN 0.422 nan 8.280 nan 0.000 0.530 187 R N 2.275 122.587 120.500 -0.313 0.000 2.193 187 R HA -0.045 4.295 4.340 -0.001 0.000 0.229 187 R C -0.245 176.101 176.300 0.077 0.000 1.110 187 R CA 1.694 57.740 56.100 -0.090 0.000 0.988 187 R CB -0.130 30.089 30.300 -0.135 0.000 0.871 187 R HN 0.316 nan 8.270 nan 0.000 0.458 188 N N 0.287 119.169 118.700 0.303 0.000 2.251 188 N HA 0.245 4.984 4.740 -0.001 0.000 0.217 188 N C -0.942 174.608 175.510 0.067 0.000 1.124 188 N CA -0.110 53.021 53.050 0.134 0.000 0.843 188 N CB 0.632 39.179 38.487 0.099 0.000 1.024 188 N HN 0.068 nan 8.380 nan 0.000 0.501 189 L N 0.907 122.179 121.223 0.082 0.000 2.365 189 L HA 0.473 4.812 4.340 -0.001 0.000 0.273 189 L C -0.272 176.653 176.870 0.091 0.000 1.000 189 L CA -1.074 53.837 54.840 0.119 0.000 0.819 189 L CB 1.912 44.005 42.059 0.057 0.000 1.284 189 L HN -0.023 nan 8.230 nan 0.000 0.418 190 I N 3.187 123.853 120.570 0.159 0.000 2.741 190 I HA 0.020 4.190 4.170 -0.001 0.000 0.288 190 I C 0.701 176.833 176.117 0.024 0.000 1.192 190 I CA 0.579 61.919 61.300 0.066 0.000 1.426 190 I CB 0.261 38.288 38.000 0.045 0.000 1.367 190 I HN 0.667 nan 8.210 nan 0.000 0.563 191 R N 5.653 126.082 120.500 -0.118 0.000 2.404 191 R HA 0.346 4.685 4.340 -0.001 0.000 0.291 191 R C -0.800 175.325 176.300 -0.291 0.000 1.025 191 R CA -0.869 55.128 56.100 -0.171 0.000 0.991 191 R CB 1.112 31.328 30.300 -0.140 0.000 1.053 191 R HN 0.423 nan 8.270 nan 0.000 0.479 192 L N 4.846 125.959 121.223 -0.183 0.000 2.290 192 L HA 0.162 4.501 4.340 -0.001 0.000 0.284 192 L C -0.333 176.506 176.870 -0.050 0.000 1.078 192 L CA 0.398 55.144 54.840 -0.158 0.000 0.815 192 L CB 0.780 42.785 42.059 -0.089 0.000 1.162 192 L HN 0.743 nan 8.230 nan 0.000 0.435 193 Y N 3.945 124.201 120.300 -0.073 0.000 2.343 193 Y HA 0.418 4.967 4.550 -0.001 0.000 0.294 193 Y C 1.424 177.244 175.900 -0.133 0.000 1.122 193 Y CA -0.193 57.859 58.100 -0.081 0.000 1.173 193 Y CB 0.561 38.907 38.460 -0.191 0.000 1.077 193 Y HN 0.717 nan 8.280 nan 0.000 0.542 194 G N -0.562 108.205 108.800 -0.056 0.000 2.430 194 G HA2 0.398 4.357 3.960 -0.001 0.000 0.300 194 G HA3 0.398 4.357 3.960 -0.001 0.000 0.300 194 G C -2.300 172.544 174.900 -0.093 0.000 1.330 194 G CA -0.425 44.625 45.100 -0.084 0.000 0.813 194 G HN -0.095 nan 8.290 nan 0.000 0.487 195 V N -0.549 119.343 119.914 -0.036 0.000 2.841 195 V HA 0.738 4.857 4.120 -0.001 0.000 0.310 195 V C -1.046 175.078 176.094 0.049 0.000 1.090 195 V CA -0.698 61.626 62.300 0.039 0.000 0.930 195 V CB 1.944 33.829 31.823 0.103 0.000 1.014 195 V HN 0.852 nan 8.190 nan 0.000 0.425 196 V N 7.873 127.833 119.914 0.077 0.000 2.350 196 V HA 0.368 4.487 4.120 -0.001 0.000 0.276 196 V C 0.740 176.861 176.094 0.045 0.000 1.028 196 V CA -0.133 62.194 62.300 0.044 0.000 0.860 196 V CB 1.262 33.095 31.823 0.016 0.000 0.990 196 V HN 0.857 nan 8.190 nan 0.000 0.453 197 L N 3.296 124.535 121.223 0.027 0.000 2.616 197 L HA 0.122 4.462 4.340 -0.001 0.000 0.229 197 L C 1.279 178.128 176.870 -0.035 0.000 1.110 197 L CA 0.176 55.014 54.840 -0.005 0.000 0.884 197 L CB 0.258 42.331 42.059 0.023 0.000 1.115 197 L HN 0.799 nan 8.230 nan 0.000 0.481 198 T N -1.056 113.485 114.554 -0.021 0.000 2.752 198 T HA 0.265 4.614 4.350 -0.001 0.000 0.295 198 T C -2.414 172.256 174.700 -0.051 0.000 0.923 198 T CA -1.619 60.464 62.100 -0.028 0.000 1.112 198 T CB 0.398 69.260 68.868 -0.010 0.000 0.884 198 T HN -0.163 nan 8.240 nan 0.000 0.525 199 P HA 0.115 nan 4.420 nan 0.000 0.265 199 P C -1.787 175.480 177.300 -0.055 0.000 1.187 199 P CA -0.832 62.220 63.100 -0.080 0.000 0.766 199 P CB -0.312 31.346 31.700 -0.071 0.000 0.820 200 P HA 0.114 nan 4.420 nan 0.000 0.271 200 P C -0.449 176.787 177.300 -0.107 0.000 1.216 200 P CA 0.248 63.298 63.100 -0.084 0.000 0.776 200 P CB 0.583 32.248 31.700 -0.058 0.000 0.881 201 M N 2.534 122.014 119.600 -0.200 0.000 2.211 201 M HA 0.204 4.683 4.480 -0.001 0.000 0.356 201 M C 0.478 176.709 176.300 -0.116 0.000 1.216 201 M CA 0.262 55.395 55.300 -0.279 0.000 1.134 201 M CB 0.703 32.880 32.600 -0.704 0.000 1.564 201 M HN 0.260 nan 8.290 nan 0.000 0.463 202 K N 2.863 123.309 120.400 0.077 0.000 2.375 202 K HA 0.608 4.927 4.320 -0.001 0.000 0.249 202 K C -1.146 175.624 176.600 0.284 0.000 0.942 202 K CA -0.591 55.805 56.287 0.182 0.000 0.806 202 K CB 2.746 35.278 32.500 0.053 0.000 1.227 202 K HN 0.628 nan 8.250 nan 0.000 0.430 203 M N 2.664 122.378 119.600 0.190 0.000 2.180 203 M HA 0.278 4.757 4.480 -0.001 0.000 0.350 203 M C -1.245 175.017 176.300 -0.063 0.000 1.125 203 M CA -0.884 54.407 55.300 -0.014 0.000 1.031 203 M CB 1.368 33.887 32.600 -0.135 0.000 1.623 203 M HN 0.333 nan 8.290 nan 0.000 0.451 204 V N 3.895 123.736 119.914 -0.122 0.000 2.357 204 V HA 0.520 4.639 4.120 -0.001 0.000 0.284 204 V C 0.128 176.117 176.094 -0.174 0.000 1.018 204 V CA -0.535 61.667 62.300 -0.163 0.000 0.841 204 V CB 1.406 33.035 31.823 -0.323 0.000 0.991 204 V HN 0.942 nan 8.190 nan 0.000 0.437 205 T N 0.555 114.991 114.554 -0.196 0.000 2.930 205 T HA 0.576 4.925 4.350 -0.001 0.000 0.290 205 T C -0.175 174.229 174.700 -0.493 0.000 1.052 205 T CA -0.782 61.078 62.100 -0.401 0.000 1.017 205 T CB 1.724 70.445 68.868 -0.245 0.000 1.137 205 T HN 0.705 nan 8.240 nan 0.000 0.511 206 E N 0.353 120.014 120.200 -0.898 0.000 2.900 206 E HA -0.029 4.321 4.350 -0.001 0.000 0.259 206 E C -0.795 175.728 176.600 -0.127 0.000 0.918 206 E CA -0.355 55.794 56.400 -0.417 0.000 0.960 206 E CB 0.172 29.673 29.700 -0.330 0.000 0.908 206 E HN 0.540 nan 8.360 nan 0.000 0.511 207 L N 4.608 125.840 121.223 0.014 0.000 2.305 207 L HA 0.381 4.720 4.340 -0.001 0.000 0.281 207 L C -0.548 176.326 176.870 0.006 0.000 1.085 207 L CA 0.129 54.978 54.840 0.015 0.000 0.813 207 L CB 1.137 43.230 42.059 0.057 0.000 1.157 207 L HN 0.572 nan 8.230 nan 0.000 0.436 208 A N 7.203 130.012 122.820 -0.018 0.000 2.366 208 A HA 0.576 4.895 4.320 -0.001 0.000 0.322 208 A C -1.822 175.754 177.584 -0.013 0.000 1.397 208 A CA -1.150 50.875 52.037 -0.021 0.000 0.984 208 A CB -0.138 18.834 19.000 -0.046 0.000 1.149 208 A HN 0.735 nan 8.150 nan 0.000 0.540 209 P HA -0.080 nan 4.420 nan 0.000 0.223 209 P C 0.987 178.289 177.300 0.002 0.000 1.151 209 P CA 0.774 63.879 63.100 0.008 0.000 0.787 209 P CB 0.158 31.869 31.700 0.019 0.000 0.788 210 L N -2.049 119.171 121.223 -0.006 0.000 2.591 210 L HA 0.205 4.545 4.340 -0.001 0.000 0.228 210 L C 1.433 178.293 176.870 -0.017 0.000 1.133 210 L CA 0.404 55.240 54.840 -0.006 0.000 0.880 210 L CB -1.068 40.989 42.059 -0.003 0.000 1.033 210 L HN 0.121 nan 8.230 nan 0.000 0.450 211 G N 0.211 108.994 108.800 -0.028 0.000 2.553 211 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.242 211 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.242 211 G C -0.043 174.826 174.900 -0.052 0.000 1.277 211 G CA -0.094 44.986 45.100 -0.034 0.000 0.910 211 G HN 0.222 nan 8.290 nan 0.000 0.576 212 S N -0.240 115.433 115.700 -0.046 0.000 2.498 212 S HA 0.284 4.753 4.470 -0.001 0.000 0.281 212 S C 1.660 176.225 174.600 -0.059 0.000 1.265 212 S CA 0.497 58.664 58.200 -0.055 0.000 1.071 212 S CB 0.778 63.957 63.200 -0.036 0.000 0.894 212 S HN 1.715 nan 8.310 nan 0.000 0.491 213 L N 6.507 127.674 121.223 -0.094 0.000 2.042 213 L HA -0.020 4.320 4.340 -0.001 0.000 0.210 213 L C 2.000 178.839 176.870 -0.052 0.000 1.076 213 L CA 1.892 56.669 54.840 -0.104 0.000 0.749 213 L CB -0.873 41.075 42.059 -0.185 0.000 0.893 213 L HN 0.805 nan 8.230 nan 0.000 0.432 214 L N -0.313 120.889 121.223 -0.034 0.000 2.012 214 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 214 L C 2.062 178.944 176.870 0.019 0.000 1.073 214 L CA 2.029 56.870 54.840 0.002 0.000 0.748 214 L CB -1.093 40.983 42.059 0.028 0.000 0.891 214 L HN 0.341 nan 8.230 nan 0.000 0.431 215 D N -0.660 119.747 120.400 0.013 0.000 2.149 215 D HA -0.208 4.432 4.640 -0.001 0.000 0.198 215 D C 2.333 178.654 176.300 0.036 0.000 0.990 215 D CA 1.229 55.243 54.000 0.024 0.000 0.839 215 D CB -0.168 40.639 40.800 0.013 0.000 0.948 215 D HN 0.341 nan 8.370 nan 0.000 0.460 216 R N 0.030 120.547 120.500 0.029 0.000 2.075 216 R HA 0.023 4.362 4.340 -0.001 0.000 0.232 216 R C 2.443 178.798 176.300 0.092 0.000 1.126 216 R CA 0.552 56.684 56.100 0.054 0.000 0.963 216 R CB -0.158 30.166 30.300 0.040 0.000 0.858 216 R HN 0.176 nan 8.270 nan 0.000 0.435 217 L N -0.283 120.976 121.223 0.061 0.000 2.141 217 L HA -0.129 4.211 4.340 -0.001 0.000 0.209 217 L C 2.451 179.410 176.870 0.149 0.000 1.094 217 L CA 1.199 56.091 54.840 0.086 0.000 0.763 217 L CB -0.279 41.770 42.059 -0.017 0.000 0.908 217 L HN 0.175 nan 8.230 nan 0.000 0.437 218 R N 0.193 120.753 120.500 0.100 0.000 2.115 218 R HA -0.120 4.220 4.340 -0.001 0.000 0.230 218 R C 2.137 178.491 176.300 0.090 0.000 1.111 218 R CA 1.043 57.199 56.100 0.093 0.000 0.976 218 R CB -0.029 30.313 30.300 0.070 0.000 0.870 218 R HN 0.349 nan 8.270 nan 0.000 0.445 219 K N -0.675 119.780 120.400 0.090 0.000 2.296 219 K HA -0.059 4.260 4.320 -0.001 0.000 0.200 219 K C 0.482 177.127 176.600 0.074 0.000 1.048 219 K CA 0.273 56.600 56.287 0.067 0.000 0.966 219 K CB -0.079 32.453 32.500 0.053 0.000 0.754 219 K HN 0.225 nan 8.250 nan 0.000 0.466 220 H N 2.159 121.251 119.070 0.037 0.000 2.707 220 H HA -0.008 4.547 4.556 -0.002 0.000 0.359 220 H C -0.178 175.138 175.328 -0.020 0.000 1.113 220 H CA -0.109 55.959 56.048 0.032 0.000 1.422 220 H CB 0.652 30.473 29.762 0.098 0.000 1.443 220 H HN -0.032 nan 8.280 nan 0.000 0.591 221 Q N 4.300 123.867 119.800 -0.388 0.000 2.430 221 Q HA 0.269 4.608 4.340 -0.001 0.000 0.245 221 Q C 0.481 176.383 176.000 -0.164 0.000 1.021 221 Q CA -0.506 55.169 55.803 -0.214 0.000 0.867 221 Q CB 1.078 29.696 28.738 -0.200 0.000 1.210 221 Q HN 0.861 nan 8.270 nan 0.000 0.487 226 L N 0.553 121.786 121.223 0.017 0.000 2.017 226 L HA 0.000 4.340 4.340 -0.001 0.000 0.208 226 L C 2.481 179.360 176.870 0.015 0.000 1.073 226 L CA 2.166 57.041 54.840 0.058 0.000 0.745 226 L CB -0.586 41.554 42.059 0.135 0.000 0.894 226 L HN 0.675 nan 8.230 nan 0.000 0.432 227 G N -1.064 107.726 108.800 -0.015 0.000 2.418 227 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.217 227 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.217 227 G C 1.581 176.400 174.900 -0.135 0.000 1.158 227 G CA 1.288 46.365 45.100 -0.039 0.000 0.771 227 G HN 0.275 nan 8.290 nan 0.000 0.545 228 T N 1.339 115.756 114.554 -0.229 0.000 2.708 228 T HA -0.025 4.324 4.350 -0.001 0.000 0.266 228 T C 2.439 176.739 174.700 -0.667 0.000 1.037 228 T CA 0.937 62.760 62.100 -0.463 0.000 1.146 228 T CB -0.213 68.385 68.868 -0.450 0.000 0.865 228 T HN 0.162 nan 8.240 nan 0.000 0.435 229 L N 0.795 121.714 121.223 -0.507 0.000 2.083 229 L HA -0.079 4.260 4.340 -0.001 0.000 0.209 229 L C 2.820 179.583 176.870 -0.179 0.000 1.083 229 L CA 0.916 55.440 54.840 -0.526 0.000 0.752 229 L CB -0.600 40.799 42.059 -1.099 0.000 0.899 229 L HN 0.224 nan 8.230 nan 0.000 0.433 230 S N -0.386 115.334 115.700 0.034 0.000 2.383 230 S HA -0.124 4.346 4.470 -0.001 0.000 0.227 230 S C 2.069 176.728 174.600 0.099 0.000 1.026 230 S CA 1.050 59.368 58.200 0.197 0.000 0.981 230 S CB -0.156 63.146 63.200 0.170 0.000 0.818 230 S HN 0.366 nan 8.310 nan 0.000 0.472 231 R N -0.188 120.303 120.500 -0.016 0.000 2.075 231 R HA -0.042 4.298 4.340 -0.001 0.000 0.232 231 R C 2.043 178.399 176.300 0.094 0.000 1.126 231 R CA 1.332 57.430 56.100 -0.004 0.000 0.963 231 R CB -0.380 29.861 30.300 -0.098 0.000 0.858 231 R HN 0.387 nan 8.270 nan 0.000 0.435 232 Y N 0.523 120.836 120.300 0.021 0.000 2.181 232 Y HA -0.106 4.444 4.550 -0.001 0.000 0.288 232 Y C 2.494 178.445 175.900 0.085 0.000 1.146 232 Y CA 0.486 58.599 58.100 0.021 0.000 1.164 232 Y CB -1.048 37.388 38.460 -0.040 0.000 0.982 232 Y HN 0.092 nan 8.280 nan 0.000 0.515 233 A N -0.013 122.977 122.820 0.284 0.000 1.892 233 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 233 A C 2.536 180.340 177.584 0.367 0.000 1.188 233 A CA 2.322 54.555 52.037 0.327 0.000 0.631 233 A CB -1.304 17.887 19.000 0.318 0.000 0.822 233 A HN 0.246 nan 8.150 nan 0.000 0.447 234 V N -0.050 120.017 119.914 0.255 0.000 2.282 234 V HA -0.368 3.751 4.120 -0.001 0.000 0.249 234 V C 2.689 178.885 176.094 0.170 0.000 1.057 234 V CA 2.460 64.877 62.300 0.195 0.000 1.032 234 V CB -0.946 30.961 31.823 0.139 0.000 0.645 234 V HN 0.681 nan 8.190 nan 0.000 0.447 235 Q N -0.784 119.121 119.800 0.175 0.000 2.079 235 Q HA -0.134 4.205 4.340 -0.001 0.000 0.200 235 Q C 2.346 178.406 176.000 0.101 0.000 0.974 235 Q CA 1.615 57.502 55.803 0.140 0.000 0.840 235 Q CB -0.289 28.541 28.738 0.152 0.000 0.898 235 Q HN 0.562 nan 8.270 nan 0.000 0.430 236 V N 1.282 121.289 119.914 0.156 0.000 2.295 236 V HA -0.295 3.824 4.120 -0.001 0.000 0.246 236 V C 2.365 178.465 176.094 0.010 0.000 1.049 236 V CA 1.829 64.213 62.300 0.141 0.000 1.024 236 V CB -1.099 30.920 31.823 0.327 0.000 0.648 236 V HN 0.399 nan 8.190 nan 0.000 0.447 237 A N -0.360 122.484 122.820 0.039 0.000 1.948 237 A HA -0.309 4.010 4.320 -0.001 0.000 0.220 237 A C 2.173 179.689 177.584 -0.113 0.000 1.177 237 A CA 2.308 54.253 52.037 -0.154 0.000 0.636 237 A CB -0.478 18.513 19.000 -0.014 0.000 0.815 237 A HN 0.677 nan 8.150 nan 0.000 0.449 238 E N -1.102 119.068 120.200 -0.049 0.000 2.076 238 E HA -0.025 4.325 4.350 -0.001 0.000 0.190 238 E C 2.228 178.654 176.600 -0.290 0.000 0.979 238 E CA 0.581 56.953 56.400 -0.048 0.000 0.807 238 E CB -0.377 29.375 29.700 0.087 0.000 0.761 238 E HN 0.594 nan 8.360 nan 0.000 0.454 239 G N 1.158 109.735 108.800 -0.371 0.000 2.422 239 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.218 239 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.218 239 G C 1.525 176.206 174.900 -0.365 0.000 1.146 239 G CA 0.633 45.413 45.100 -0.533 0.000 0.769 239 G HN 0.062 nan 8.290 nan 0.000 0.547 240 M N 0.941 120.279 119.600 -0.437 0.000 2.288 240 M HA 0.091 4.570 4.480 -0.001 0.000 0.266 240 M C 2.810 178.803 176.300 -0.512 0.000 1.072 240 M CA 1.058 55.938 55.300 -0.702 0.000 1.132 240 M CB -1.324 30.304 32.600 -1.619 0.000 1.386 240 M HN 0.269 nan 8.290 nan 0.000 0.432 241 G N -1.133 107.505 108.800 -0.271 0.000 2.432 241 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.219 241 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.219 241 G C 1.517 176.422 174.900 0.008 0.000 1.135 241 G CA 0.507 45.595 45.100 -0.020 0.000 0.767 241 G HN 0.442 nan 8.290 nan 0.000 0.550 242 Y N 1.033 121.234 120.300 -0.164 0.000 2.163 242 Y HA 0.032 4.581 4.550 -0.001 0.000 0.288 242 Y C 2.589 178.479 175.900 -0.017 0.000 1.136 242 Y CA 1.178 59.230 58.100 -0.080 0.000 1.147 242 Y CB -0.221 38.143 38.460 -0.160 0.000 0.987 242 Y HN 0.089 nan 8.280 nan 0.000 0.509 243 L N 0.418 121.663 121.223 0.036 0.000 2.013 243 L HA -0.269 4.070 4.340 -0.001 0.000 0.212 243 L C 2.609 179.561 176.870 0.137 0.000 1.073 243 L CA 2.142 57.031 54.840 0.083 0.000 0.753 243 L CB -0.772 41.340 42.059 0.088 0.000 0.890 243 L HN 0.372 nan 8.230 nan 0.000 0.432 244 E N 0.435 120.691 120.200 0.092 0.000 2.085 244 E HA -0.267 4.083 4.350 -0.001 0.000 0.194 244 E C 2.255 178.822 176.600 -0.055 0.000 0.994 244 E CA 1.795 58.240 56.400 0.074 0.000 0.801 244 E CB -0.011 29.728 29.700 0.065 0.000 0.743 244 E HN 0.524 nan 8.360 nan 0.000 0.453 245 S N 0.448 116.101 115.700 -0.078 0.000 2.400 245 S HA -0.159 4.310 4.470 -0.001 0.000 0.232 245 S C 1.633 176.158 174.600 -0.124 0.000 1.025 245 S CA 1.288 59.422 58.200 -0.110 0.000 0.993 245 S CB -0.258 62.870 63.200 -0.120 0.000 0.808 245 S HN 0.224 nan 8.310 nan 0.000 0.478 246 K N 0.722 121.040 120.400 -0.136 0.000 2.437 246 K HA 0.292 4.611 4.320 -0.001 0.000 0.198 246 K C -0.085 176.400 176.600 -0.192 0.000 1.024 246 K CA -0.186 56.020 56.287 -0.136 0.000 1.148 246 K CB 0.049 32.498 32.500 -0.084 0.000 0.860 246 K HN 0.275 nan 8.250 nan 0.000 0.515 247 R N -0.135 120.346 120.500 -0.031 0.000 3.651 247 R HA -0.169 4.170 4.340 -0.001 0.000 0.292 247 R C -0.940 175.338 176.300 -0.037 0.000 1.161 247 R CA 0.537 56.670 56.100 0.055 0.000 0.787 247 R CB -2.223 28.039 30.300 -0.064 0.000 1.249 247 R HN 0.066 nan 8.270 nan 0.000 0.476 248 F N 1.273 121.310 119.950 0.145 0.000 2.404 248 F HA 0.483 5.009 4.527 -0.001 0.000 0.339 248 F C 1.211 177.058 175.800 0.078 0.000 1.105 248 F CA -1.244 56.794 58.000 0.064 0.000 1.087 248 F CB 1.040 40.052 39.000 0.020 0.000 1.143 248 F HN 0.013 nan 8.300 nan 0.000 0.491 249 I N 0.788 121.478 120.570 0.201 0.000 2.378 249 I HA 0.353 4.522 4.170 -0.001 0.000 0.291 249 I C 0.749 176.968 176.117 0.169 0.000 0.992 249 I CA -0.575 60.805 61.300 0.133 0.000 1.154 249 I CB 1.669 39.674 38.000 0.009 0.000 1.315 249 I HN 0.685 nan 8.210 nan 0.000 0.448 250 H N 6.851 125.997 119.070 0.126 0.000 2.333 250 H HA 0.034 4.590 4.556 -0.001 0.000 0.302 250 H C 0.712 176.058 175.328 0.031 0.000 1.075 250 H CA 1.923 58.028 56.048 0.096 0.000 1.348 250 H CB 0.406 30.238 29.762 0.118 0.000 1.393 250 H HN 0.806 nan 8.280 nan 0.000 0.509 251 R N -0.661 119.948 120.500 0.182 0.000 3.840 251 R HA -0.170 4.169 4.340 -0.001 0.000 0.464 251 R C -0.485 175.859 176.300 0.073 0.000 0.986 251 R CA 1.145 57.289 56.100 0.073 0.000 1.305 251 R CB -1.572 28.510 30.300 -0.363 0.000 1.950 251 R HN 0.345 nan 8.270 nan 0.000 0.526 252 D N 0.148 120.647 120.400 0.165 0.000 2.914 252 D HA 0.164 4.804 4.640 -0.001 0.000 0.349 252 D C -1.085 175.387 176.300 0.287 0.000 1.540 252 D CA -0.387 53.678 54.000 0.109 0.000 0.778 252 D CB 0.388 41.098 40.800 -0.151 0.000 1.213 252 D HN 0.013 nan 8.370 nan 0.000 0.451 253 L N 1.554 123.015 121.223 0.396 0.000 2.367 253 L HA 0.694 5.033 4.340 -0.001 0.000 0.275 253 L C -0.333 176.664 176.870 0.211 0.000 1.129 253 L CA 0.237 55.217 54.840 0.234 0.000 0.839 253 L CB 0.667 42.879 42.059 0.255 0.000 1.133 253 L HN 0.201 nan 8.230 nan 0.000 0.453 254 A N 3.662 126.542 122.820 0.100 0.000 2.601 254 A HA 0.690 5.009 4.320 -0.001 0.000 0.291 254 A C 0.402 178.045 177.584 0.098 0.000 1.075 254 A CA -0.111 51.981 52.037 0.091 0.000 0.671 254 A CB 0.400 19.156 19.000 -0.407 0.000 1.277 254 A HN 0.959 nan 8.150 nan 0.000 0.417 255 A N 0.612 123.550 122.820 0.197 0.000 1.972 255 A HA -0.124 4.195 4.320 -0.001 0.000 0.219 255 A C 1.924 179.518 177.584 0.016 0.000 1.169 255 A CA 1.905 54.004 52.037 0.102 0.000 0.635 255 A CB -0.636 18.446 19.000 0.137 0.000 0.810 255 A HN 1.089 nan 8.150 nan 0.000 0.446 256 R N -0.597 119.898 120.500 -0.009 0.000 2.249 256 R HA -0.083 4.256 4.340 -0.001 0.000 0.230 256 R C 0.389 176.635 176.300 -0.090 0.000 1.121 256 R CA 1.607 57.671 56.100 -0.060 0.000 0.997 256 R CB -0.513 29.726 30.300 -0.101 0.000 0.867 256 R HN 0.352 nan 8.270 nan 0.000 0.465 257 N N 0.599 119.242 118.700 -0.095 0.000 2.270 257 N HA 0.170 4.910 4.740 -0.001 0.000 0.198 257 N C -0.429 174.998 175.510 -0.139 0.000 1.117 257 N CA 0.185 53.159 53.050 -0.127 0.000 0.845 257 N CB 0.513 38.931 38.487 -0.116 0.000 0.980 257 N HN 0.206 nan 8.380 nan 0.000 0.486 258 L N 1.471 122.627 121.223 -0.111 0.000 2.275 258 L HA 0.459 4.798 4.340 -0.001 0.000 0.288 258 L C -0.227 176.558 176.870 -0.142 0.000 1.046 258 L CA -0.432 54.330 54.840 -0.130 0.000 0.805 258 L CB 1.291 43.277 42.059 -0.122 0.000 1.193 258 L HN -0.240 nan 8.230 nan 0.000 0.426 259 L N 4.565 125.699 121.223 -0.148 0.000 2.334 259 L HA 0.518 4.858 4.340 -0.001 0.000 0.276 259 L C -0.418 176.360 176.870 -0.153 0.000 1.014 259 L CA -0.689 54.072 54.840 -0.132 0.000 0.815 259 L CB 2.214 44.209 42.059 -0.107 0.000 1.268 259 L HN 0.473 nan 8.230 nan 0.000 0.428 260 L N 2.574 123.712 121.223 -0.141 0.000 2.261 260 L HA 0.306 4.645 4.340 -0.001 0.000 0.289 260 L C 1.134 177.965 176.870 -0.065 0.000 1.059 260 L CA -0.122 54.638 54.840 -0.132 0.000 0.816 260 L CB 1.484 43.471 42.059 -0.120 0.000 1.191 260 L HN 0.877 nan 8.230 nan 0.000 0.431 261 A N 2.844 125.633 122.820 -0.050 0.000 1.872 261 A HA -0.009 4.311 4.320 -0.001 0.000 0.214 261 A C 1.120 178.704 177.584 0.000 0.000 1.187 261 A CA 1.694 53.721 52.037 -0.017 0.000 0.614 261 A CB -0.123 18.873 19.000 -0.008 0.000 0.826 261 A HN 0.680 nan 8.150 nan 0.000 0.442 262 T N -5.514 109.045 114.554 0.008 0.000 2.804 262 T HA 0.491 4.841 4.350 -0.001 0.000 0.290 262 T C 0.535 175.265 174.700 0.050 0.000 1.099 262 T CA -0.547 61.570 62.100 0.028 0.000 1.011 262 T CB 1.147 70.037 68.868 0.037 0.000 1.291 262 T HN 0.177 nan 8.240 nan 0.000 0.523 263 R N -0.026 120.516 120.500 0.070 0.000 2.193 263 R HA -0.038 4.301 4.340 -0.001 0.000 0.229 263 R C 0.738 177.156 176.300 0.197 0.000 1.110 263 R CA 1.921 58.090 56.100 0.116 0.000 0.988 263 R CB -0.281 30.071 30.300 0.086 0.000 0.871 263 R HN 0.682 nan 8.270 nan 0.000 0.458 264 D N -0.909 119.584 120.400 0.155 0.000 2.392 264 D HA 0.037 4.676 4.640 -0.001 0.000 0.206 264 D C -0.570 175.869 176.300 0.233 0.000 1.046 264 D CA 0.214 54.328 54.000 0.191 0.000 0.865 264 D CB 0.517 41.370 40.800 0.089 0.000 0.969 264 D HN -0.089 nan 8.370 nan 0.000 0.509 265 L N 1.243 122.550 121.223 0.140 0.000 2.319 265 L HA 0.498 4.837 4.340 -0.001 0.000 0.281 265 L C -1.156 175.703 176.870 -0.019 0.000 1.005 265 L CA -0.933 53.953 54.840 0.078 0.000 0.828 265 L CB 1.604 43.690 42.059 0.044 0.000 1.227 265 L HN -0.243 nan 8.230 nan 0.000 0.415 266 V N 5.934 125.806 119.914 -0.071 0.000 2.630 266 V HA 0.660 4.779 4.120 -0.001 0.000 0.305 266 V C -0.655 175.385 176.094 -0.089 0.000 1.046 266 V CA -0.490 61.693 62.300 -0.196 0.000 0.934 266 V CB 1.916 33.487 31.823 -0.419 0.000 1.003 266 V HN 0.873 nan 8.190 nan 0.000 0.451 267 K N 5.743 126.084 120.400 -0.100 0.000 2.464 267 K HA 0.574 4.893 4.320 -0.001 0.000 0.253 267 K C -1.233 175.313 176.600 -0.090 0.000 0.933 267 K CA -0.645 55.608 56.287 -0.057 0.000 0.801 267 K CB 2.439 34.917 32.500 -0.035 0.000 1.271 267 K HN 0.585 nan 8.250 nan 0.000 0.430 268 I N 2.342 122.867 120.570 -0.076 0.000 2.471 268 I HA 0.155 4.324 4.170 -0.001 0.000 0.286 268 I C 0.883 176.844 176.117 -0.260 0.000 1.079 268 I CA 0.037 61.237 61.300 -0.165 0.000 1.398 268 I CB 0.798 38.708 38.000 -0.150 0.000 1.403 268 I HN 0.734 nan 8.210 nan 0.000 0.530 269 G N 3.375 111.952 108.800 -0.372 0.000 2.828 269 G HA2 0.227 4.187 3.960 -0.001 0.000 0.244 269 G HA3 0.227 4.187 3.960 -0.001 0.000 0.244 269 G C -0.480 173.969 174.900 -0.752 0.000 1.365 269 G CA -0.350 44.439 45.100 -0.518 0.000 1.041 269 G HN 0.669 nan 8.290 nan 0.000 0.560 270 D N -1.346 118.736 120.400 -0.531 0.000 3.359 270 D HA -0.183 4.457 4.640 -0.001 0.000 0.212 270 D C -0.064 175.938 176.300 -0.498 0.000 1.160 270 D CA 0.387 54.147 54.000 -0.400 0.000 1.008 270 D CB -0.981 39.666 40.800 -0.254 0.000 0.809 270 D HN 0.261 nan 8.370 nan 0.000 0.387 271 F N 0.398 120.280 119.950 -0.114 0.000 2.713 271 F HA 0.319 4.846 4.527 -0.001 0.000 0.294 271 F C 2.247 177.892 175.800 -0.259 0.000 1.152 271 F CA -0.046 57.833 58.000 -0.202 0.000 1.385 271 F CB 0.600 39.501 39.000 -0.165 0.000 0.981 271 F HN 0.374 nan 8.300 nan 0.000 0.514 272 G N -0.079 108.625 108.800 -0.160 0.000 2.534 272 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.217 272 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.217 272 G C 1.333 176.116 174.900 -0.195 0.000 1.128 272 G CA 0.415 45.425 45.100 -0.150 0.000 0.784 272 G HN 0.418 nan 8.290 nan 0.000 0.542 273 L N -0.226 120.827 121.223 -0.284 0.000 2.693 273 L HA 0.415 4.755 4.340 -0.001 0.000 0.235 273 L C 1.127 177.806 176.870 -0.318 0.000 1.127 273 L CA -0.400 54.251 54.840 -0.316 0.000 0.914 273 L CB 0.187 42.029 42.059 -0.362 0.000 1.193 273 L HN 0.196 nan 8.230 nan 0.000 0.502 274 M N 1.161 120.603 119.600 -0.263 0.000 2.248 274 M HA 0.127 4.606 4.480 -0.001 0.000 0.345 274 M C -0.501 175.734 176.300 -0.107 0.000 1.243 274 M CA 0.784 55.987 55.300 -0.162 0.000 1.090 274 M CB 0.301 32.856 32.600 -0.074 0.000 1.683 274 M HN -0.015 nan 8.290 nan 0.000 0.450 275 R N 3.386 123.855 120.500 -0.051 0.000 2.673 275 R HA 0.578 4.918 4.340 -0.001 0.000 0.281 275 R C -1.289 175.112 176.300 0.168 0.000 0.991 275 R CA -0.754 55.305 56.100 -0.067 0.000 0.896 275 R CB 1.771 31.708 30.300 -0.604 0.000 1.201 275 R HN 0.852 nan 8.270 nan 0.000 0.457 276 A N 3.559 126.472 122.820 0.155 0.000 2.401 276 A HA 0.398 4.717 4.320 -0.001 0.000 0.259 276 A C 0.183 177.771 177.584 0.008 0.000 1.103 276 A CA -0.335 51.617 52.037 -0.141 0.000 0.789 276 A CB 0.232 19.049 19.000 -0.303 0.000 1.035 276 A HN 0.601 nan 8.150 nan 0.000 0.491 277 L N 3.718 124.924 121.223 -0.028 0.000 2.331 277 L HA 0.260 4.600 4.340 -0.001 0.000 0.278 277 L C -1.850 175.032 176.870 0.021 0.000 1.106 277 L CA -1.701 53.177 54.840 0.064 0.000 0.824 277 L CB 0.747 42.837 42.059 0.052 0.000 1.142 277 L HN 0.503 nan 8.230 nan 0.000 0.443 278 P HA 0.003 nan 4.420 nan 0.000 0.266 278 P C 0.062 177.364 177.300 0.003 0.000 1.193 278 P CA -0.158 62.941 63.100 -0.002 0.000 0.770 278 P CB 0.567 32.254 31.700 -0.021 0.000 0.836 279 Q N 1.259 121.055 119.800 -0.007 0.000 2.133 279 Q HA -0.214 4.126 4.340 -0.001 0.000 0.208 279 Q C 1.299 177.307 176.000 0.013 0.000 0.991 279 Q CA 1.779 57.582 55.803 0.000 0.000 0.867 279 Q CB -0.445 28.288 28.738 -0.007 0.000 0.911 279 Q HN 0.443 nan 8.270 nan 0.000 0.417 280 N N 0.334 119.039 118.700 0.009 0.000 2.521 280 N HA -0.010 4.730 4.740 -0.001 0.000 0.188 280 N C -0.509 175.021 175.510 0.034 0.000 1.146 280 N CA 0.577 53.636 53.050 0.016 0.000 0.893 280 N CB 0.337 38.826 38.487 0.003 0.000 0.975 280 N HN 0.217 nan 8.380 nan 0.000 0.451 281 D N -0.125 120.302 120.400 0.045 0.000 2.490 281 D HA 0.119 4.759 4.640 -0.001 0.000 0.232 281 D C -0.225 176.154 176.300 0.132 0.000 1.053 281 D CA -0.338 53.714 54.000 0.087 0.000 0.914 281 D CB 2.013 42.831 40.800 0.029 0.000 1.431 281 D HN 0.051 nan 8.370 nan 0.000 0.483 282 D N -1.012 119.518 120.400 0.216 0.000 2.469 282 D HA 0.006 4.645 4.640 -0.001 0.000 0.215 282 D C 0.239 176.713 176.300 0.289 0.000 1.154 282 D CA 0.177 54.305 54.000 0.213 0.000 0.832 282 D CB 0.208 41.104 40.800 0.159 0.000 1.008 282 D HN 0.417 nan 8.370 nan 0.000 0.506 283 H N -2.544 116.572 119.070 0.077 0.000 3.017 283 H HA 0.607 5.162 4.556 -0.001 0.000 0.346 283 H C -2.105 173.314 175.328 0.151 0.000 1.286 283 H CA -1.093 55.022 56.048 0.113 0.000 1.120 283 H CB 0.670 30.481 29.762 0.082 0.000 1.860 283 H HN -0.067 nan 8.280 nan 0.000 0.542 284 Y N 0.814 121.096 120.300 -0.030 0.000 2.433 284 Y HA 0.461 5.010 4.550 -0.001 0.000 0.337 284 Y C -1.509 174.423 175.900 0.054 0.000 1.026 284 Y CA -0.775 57.300 58.100 -0.042 0.000 1.037 284 Y CB 1.969 40.441 38.460 0.019 0.000 1.245 284 Y HN 0.600 nan 8.280 nan 0.000 0.443 285 V N 7.276 127.306 119.914 0.195 0.000 2.370 285 V HA 0.299 4.419 4.120 -0.001 0.000 0.279 285 V C 0.275 176.555 176.094 0.311 0.000 1.029 285 V CA -0.657 61.781 62.300 0.230 0.000 0.870 285 V CB 1.277 33.145 31.823 0.074 0.000 0.984 285 V HN 0.881 nan 8.190 nan 0.000 0.451 286 M N 4.521 124.297 119.600 0.292 0.000 2.219 286 M HA 0.237 4.717 4.480 -0.001 0.000 0.353 286 M C 0.394 176.769 176.300 0.125 0.000 1.304 286 M CA 0.025 55.399 55.300 0.122 0.000 1.115 286 M CB 0.450 33.015 32.600 -0.058 0.000 1.664 286 M HN 0.680 nan 8.290 nan 0.000 0.459 287 Q N 2.674 122.540 119.800 0.109 0.000 2.432 287 Q HA -0.062 4.278 4.340 -0.001 0.000 0.264 287 Q C 0.480 176.568 176.000 0.148 0.000 1.035 287 Q CA 0.256 56.155 55.803 0.160 0.000 0.908 287 Q CB 0.600 29.502 28.738 0.272 0.000 1.280 287 Q HN 0.737 nan 8.270 nan 0.000 0.455 288 E N 0.613 120.937 120.200 0.206 0.000 2.204 288 E HA -0.198 4.151 4.350 -0.001 0.000 0.195 288 E C 1.493 178.195 176.600 0.170 0.000 0.990 288 E CA 0.858 57.356 56.400 0.163 0.000 0.821 288 E CB 0.117 29.895 29.700 0.131 0.000 0.750 288 E HN 0.593 nan 8.360 nan 0.000 0.477 289 H N -0.530 118.552 119.070 0.021 0.000 2.548 289 H HA 0.191 4.746 4.556 -0.001 0.000 0.265 289 H C 0.358 175.681 175.328 -0.008 0.000 0.969 289 H CA -0.008 56.045 56.048 0.009 0.000 1.155 289 H CB -0.070 29.696 29.762 0.005 0.000 1.394 289 H HN -0.084 nan 8.280 nan 0.000 0.570 290 R N 1.006 121.271 120.500 -0.391 0.000 2.532 290 R HA 0.539 4.879 4.340 -0.001 0.000 0.272 290 R C -0.303 175.896 176.300 -0.168 0.000 1.032 290 R CA -0.547 55.347 56.100 -0.344 0.000 1.089 290 R CB 1.326 31.403 30.300 -0.373 0.000 1.098 290 R HN 0.118 nan 8.270 nan 0.000 0.526 291 K N 1.001 121.299 120.400 -0.169 0.000 2.535 291 K HA 0.342 4.661 4.320 -0.001 0.000 0.251 291 K C -1.546 174.962 176.600 -0.154 0.000 0.942 291 K CA -0.612 55.591 56.287 -0.140 0.000 0.798 291 K CB 2.671 35.084 32.500 -0.146 0.000 1.267 291 K HN 0.205 nan 8.250 nan 0.000 0.434 292 V N 3.584 123.431 119.914 -0.112 0.000 2.495 292 V HA 0.338 4.457 4.120 -0.001 0.000 0.298 292 V C -2.228 173.790 176.094 -0.126 0.000 1.031 292 V CA -2.094 60.163 62.300 -0.073 0.000 0.871 292 V CB 1.534 33.412 31.823 0.090 0.000 0.988 292 V HN 0.660 nan 8.190 nan 0.000 0.432 293 P HA 0.103 nan 4.420 nan 0.000 0.264 293 P C 0.404 177.827 177.300 0.205 0.000 1.183 293 P CA 0.069 63.125 63.100 -0.073 0.000 0.763 293 P CB 0.310 32.016 31.700 0.010 0.000 0.807 294 F N 1.853 121.977 119.950 0.290 0.000 2.171 294 F HA -0.138 4.388 4.527 -0.001 0.000 0.300 294 F C 2.424 178.390 175.800 0.277 0.000 1.090 294 F CA 1.619 59.755 58.000 0.227 0.000 1.293 294 F CB -1.664 37.409 39.000 0.121 0.000 1.013 294 F HN 0.342 nan 8.300 nan 0.000 0.486 295 A N -1.007 122.136 122.820 0.539 0.000 2.121 295 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 295 A C 1.927 179.658 177.584 0.246 0.000 1.154 295 A CA 0.873 53.122 52.037 0.353 0.000 0.679 295 A CB -1.062 18.018 19.000 0.133 0.000 0.795 295 A HN 0.593 nan 8.150 nan 0.000 0.458 296 W N -1.145 120.340 121.300 0.309 0.000 3.077 296 W HA 0.132 4.792 4.660 0.000 0.000 0.266 296 W C -0.052 176.710 176.519 0.404 0.000 1.300 296 W CA -0.673 56.879 57.345 0.345 0.000 1.586 296 W CB -0.240 29.390 29.460 0.282 0.000 1.103 296 W HN 0.103 nan 8.180 nan 0.000 0.652 297 C N 1.456 121.030 119.300 0.457 0.000 2.452 297 C HA 0.607 5.067 4.460 -0.001 0.000 0.379 297 C C 1.176 176.025 174.990 -0.234 0.000 1.275 297 C CA -0.825 58.307 59.018 0.190 0.000 2.056 297 C CB 0.088 27.931 27.740 0.173 0.000 2.506 297 C HN 0.192 nan 8.230 nan 0.000 0.560 298 A N 5.254 127.683 122.820 -0.651 0.000 2.448 298 A HA 0.288 4.607 4.320 -0.001 0.000 0.239 298 A C -1.233 175.820 177.584 -0.885 0.000 1.080 298 A CA -0.489 50.690 52.037 -1.430 0.000 0.779 298 A CB -0.325 18.148 19.000 -0.879 0.000 1.026 298 A HN 0.716 nan 8.150 nan 0.000 0.499 299 P HA -0.206 nan 4.420 nan 0.000 0.216 299 P C 1.317 178.410 177.300 -0.345 0.000 1.153 299 P CA 1.722 64.532 63.100 -0.484 0.000 0.858 299 P CB 0.087 31.558 31.700 -0.382 0.000 0.789 300 E N -0.567 119.408 120.200 -0.375 0.000 2.208 300 E HA -0.064 4.285 4.350 -0.001 0.000 0.193 300 E C 1.591 178.035 176.600 -0.260 0.000 0.988 300 E CA 1.209 57.454 56.400 -0.258 0.000 0.828 300 E CB -1.038 28.525 29.700 -0.229 0.000 0.763 300 E HN 0.154 nan 8.360 nan 0.000 0.478 301 S N 1.361 116.825 115.700 -0.395 0.000 2.371 301 S HA 0.034 4.503 4.470 -0.001 0.000 0.224 301 S C 2.143 176.647 174.600 -0.160 0.000 1.029 301 S CA 0.757 58.677 58.200 -0.467 0.000 0.978 301 S CB -0.235 62.494 63.200 -0.785 0.000 0.833 301 S HN 0.203 nan 8.310 nan 0.000 0.466 302 L N 1.035 122.170 121.223 -0.147 0.000 2.093 302 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 302 L C 2.438 179.272 176.870 -0.060 0.000 1.085 302 L CA 1.236 56.040 54.840 -0.060 0.000 0.755 302 L CB -0.399 41.592 42.059 -0.113 0.000 0.904 302 L HN 0.265 nan 8.230 nan 0.000 0.435 303 K N -0.473 119.873 120.400 -0.090 0.000 2.021 303 K HA -0.064 4.255 4.320 -0.001 0.000 0.205 303 K C 1.602 178.188 176.600 -0.023 0.000 1.047 303 K CA 1.872 58.122 56.287 -0.062 0.000 0.943 303 K CB -0.049 32.408 32.500 -0.071 0.000 0.725 303 K HN 0.363 nan 8.250 nan 0.000 0.439 304 T N -2.237 112.308 114.554 -0.016 0.000 3.145 304 T HA 0.288 4.637 4.350 -0.001 0.000 0.281 304 T C -0.020 174.723 174.700 0.070 0.000 1.003 304 T CA -0.566 61.549 62.100 0.025 0.000 0.901 304 T CB 0.270 69.152 68.868 0.023 0.000 1.112 304 T HN 0.156 nan 8.240 nan 0.000 0.535 305 R N 0.618 121.169 120.500 0.084 0.000 3.651 305 R HA -0.114 4.226 4.340 -0.001 0.000 0.292 305 R C -0.815 175.645 176.300 0.267 0.000 1.161 305 R CA 0.781 57.013 56.100 0.221 0.000 0.787 305 R CB -2.965 27.479 30.300 0.241 0.000 1.249 305 R HN 0.438 nan 8.270 nan 0.000 0.476 306 T N 1.152 115.735 114.554 0.047 0.000 2.780 306 T HA 0.508 4.858 4.350 -0.001 0.000 0.294 306 T C -0.079 174.534 174.700 -0.145 0.000 0.949 306 T CA 0.172 62.326 62.100 0.089 0.000 1.074 306 T CB 0.403 69.306 68.868 0.059 0.000 0.910 306 T HN 0.101 nan 8.240 nan 0.000 0.501 307 F N 1.762 121.794 119.950 0.136 0.000 2.546 307 F HA 0.683 5.209 4.527 -0.001 0.000 0.320 307 F C 0.715 176.596 175.800 0.135 0.000 1.076 307 F CA -0.657 57.413 58.000 0.117 0.000 0.928 307 F CB 2.177 41.226 39.000 0.082 0.000 1.189 307 F HN 0.680 nan 8.300 nan 0.000 0.465 308 S N -0.375 115.470 115.700 0.242 0.000 2.703 308 S HA 0.322 4.791 4.470 -0.001 0.000 0.273 308 S C 0.037 174.718 174.600 0.134 0.000 1.178 308 S CA -0.833 57.456 58.200 0.148 0.000 0.838 308 S CB 1.162 64.453 63.200 0.152 0.000 1.178 308 S HN 0.642 nan 8.310 nan 0.000 0.494 309 H N 0.388 119.589 119.070 0.219 0.000 2.387 309 H HA 0.068 4.624 4.556 -0.001 0.000 0.299 309 H C 2.361 177.817 175.328 0.213 0.000 1.090 309 H CA 1.892 58.086 56.048 0.244 0.000 1.332 309 H CB -0.569 29.310 29.762 0.196 0.000 1.386 309 H HN 0.750 nan 8.280 nan 0.000 0.516 310 A N 1.006 123.981 122.820 0.258 0.000 1.969 310 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 310 A C 2.691 180.414 177.584 0.232 0.000 1.169 310 A CA 1.610 53.756 52.037 0.181 0.000 0.635 310 A CB -0.474 18.598 19.000 0.121 0.000 0.810 310 A HN 0.519 nan 8.150 nan 0.000 0.445 311 S N 0.072 115.900 115.700 0.213 0.000 2.402 311 S HA -0.163 4.306 4.470 -0.001 0.000 0.229 311 S C 1.402 176.244 174.600 0.403 0.000 1.021 311 S CA 1.338 59.672 58.200 0.223 0.000 0.974 311 S CB -0.462 62.742 63.200 0.006 0.000 0.800 311 S HN 0.452 nan 8.310 nan 0.000 0.484 312 D N 1.745 122.410 120.400 0.441 0.000 2.149 312 D HA -0.047 4.592 4.640 -0.001 0.000 0.198 312 D C 2.019 178.708 176.300 0.649 0.000 0.990 312 D CA 1.610 55.950 54.000 0.567 0.000 0.839 312 D CB -0.861 40.315 40.800 0.626 0.000 0.948 312 D HN 0.438 nan 8.370 nan 0.000 0.460 313 T N 0.271 115.078 114.554 0.422 0.000 2.746 313 T HA -0.170 4.180 4.350 -0.001 0.000 0.267 313 T C 1.598 176.535 174.700 0.395 0.000 1.039 313 T CA 0.884 63.100 62.100 0.194 0.000 1.142 313 T CB -0.239 68.574 68.868 -0.091 0.000 0.866 313 T HN 0.346 nan 8.240 nan 0.000 0.444 314 W N 1.699 123.166 121.300 0.279 0.000 2.338 314 W HA -0.107 4.553 4.660 -0.000 0.000 0.304 314 W C 1.829 178.631 176.519 0.472 0.000 1.212 314 W CA 1.223 58.795 57.345 0.377 0.000 1.264 314 W CB -0.558 29.078 29.460 0.293 0.000 1.142 314 W HN 0.316 nan 8.180 nan 0.000 0.512 315 M N -0.814 119.239 119.600 0.755 0.000 2.254 315 M HA -0.153 4.326 4.480 -0.001 0.000 0.265 315 M C 2.133 178.781 176.300 0.579 0.000 1.066 315 M CA 1.396 57.117 55.300 0.702 0.000 1.123 315 M CB -0.979 32.013 32.600 0.652 0.000 1.388 315 M HN -0.133 nan 8.290 nan 0.000 0.425 316 F N 1.385 121.580 119.950 0.410 0.000 2.126 316 F HA -0.082 4.444 4.527 -0.000 0.000 0.299 316 F C 2.178 178.110 175.800 0.219 0.000 1.096 316 F CA 1.789 59.988 58.000 0.331 0.000 1.255 316 F CB -0.814 38.448 39.000 0.436 0.000 0.997 316 F HN 0.079 nan 8.300 nan 0.000 0.479 317 G N 0.108 108.957 108.800 0.081 0.000 2.446 317 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.217 317 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.217 317 G C 1.743 176.738 174.900 0.159 0.000 1.168 317 G CA 1.418 46.375 45.100 -0.239 0.000 0.771 317 G HN 0.351 nan 8.290 nan 0.000 0.551 318 V N 0.905 121.080 119.914 0.435 0.000 2.407 318 V HA -0.180 3.940 4.120 -0.001 0.000 0.248 318 V C 3.132 179.423 176.094 0.328 0.000 1.055 318 V CA 2.297 64.805 62.300 0.346 0.000 1.049 318 V CB -0.985 30.924 31.823 0.144 0.000 0.662 318 V HN 0.389 nan 8.190 nan 0.000 0.455 319 T N 0.511 115.246 114.554 0.302 0.000 2.746 319 T HA -0.137 4.213 4.350 -0.001 0.000 0.267 319 T C 1.901 176.659 174.700 0.095 0.000 1.039 319 T CA 1.507 63.749 62.100 0.236 0.000 1.142 319 T CB -0.307 68.674 68.868 0.188 0.000 0.866 319 T HN 0.303 nan 8.240 nan 0.000 0.444 320 L N -0.922 120.259 121.223 -0.070 0.000 2.079 320 L HA -0.114 4.226 4.340 -0.001 0.000 0.210 320 L C 2.417 179.407 176.870 0.201 0.000 1.081 320 L CA 1.466 56.291 54.840 -0.024 0.000 0.752 320 L CB -0.435 41.476 42.059 -0.245 0.000 0.896 320 L HN 0.416 nan 8.230 nan 0.000 0.433 321 W N 1.320 122.659 121.300 0.064 0.000 2.381 321 W HA -0.172 4.487 4.660 -0.002 0.000 0.301 321 W C 2.426 178.988 176.519 0.072 0.000 1.205 321 W CA 1.480 58.892 57.345 0.111 0.000 1.285 321 W CB -0.002 29.554 29.460 0.160 0.000 1.133 321 W HN 0.080 nan 8.180 nan 0.000 0.521 322 E N -0.223 120.140 120.200 0.272 0.000 2.085 322 E HA -0.296 4.053 4.350 -0.001 0.000 0.194 322 E C 2.153 178.700 176.600 -0.089 0.000 0.994 322 E CA 1.972 58.436 56.400 0.107 0.000 0.801 322 E CB -0.490 29.361 29.700 0.252 0.000 0.743 322 E HN 0.390 nan 8.360 nan 0.000 0.453 323 M N -0.497 119.053 119.600 -0.082 0.000 2.086 323 M HA -0.128 4.351 4.480 -0.001 0.000 0.261 323 M C 1.690 177.664 176.300 -0.543 0.000 1.067 323 M CA 1.519 56.646 55.300 -0.288 0.000 1.116 323 M CB -0.131 32.309 32.600 -0.267 0.000 1.348 323 M HN 0.057 nan 8.290 nan 0.000 0.407 324 F N -0.326 119.397 119.950 -0.379 0.000 2.780 324 F HA -0.023 4.503 4.527 -0.002 0.000 0.299 324 F C 2.434 178.009 175.800 -0.375 0.000 1.146 324 F CA 0.951 58.706 58.000 -0.409 0.000 1.428 324 F CB -0.336 38.513 39.000 -0.252 0.000 1.115 324 F HN 0.225 nan 8.300 nan 0.000 0.583 325 T N -4.253 110.088 114.554 -0.355 0.000 3.107 325 T HA -0.044 4.306 4.350 -0.001 0.000 0.249 325 T C 0.239 174.934 174.700 -0.008 0.000 1.096 325 T CA 0.022 61.942 62.100 -0.300 0.000 1.012 325 T CB -1.051 67.355 68.868 -0.770 0.000 0.977 325 T HN 0.366 nan 8.240 nan 0.000 0.527 326 Y N 0.820 120.999 120.300 -0.201 0.000 3.689 326 Y HA -0.132 4.418 4.550 -0.001 0.000 0.221 326 Y C 1.357 177.206 175.900 -0.085 0.000 1.247 326 Y CA 0.734 58.753 58.100 -0.134 0.000 1.671 326 Y CB -2.078 36.328 38.460 -0.090 0.000 1.521 326 Y HN 0.707 nan 8.280 nan 0.000 0.632 327 G N -0.108 108.675 108.800 -0.028 0.000 2.140 327 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.211 327 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.211 327 G C -0.173 174.763 174.900 0.059 0.000 1.013 327 G CA -0.058 45.061 45.100 0.032 0.000 0.705 327 G HN 0.523 nan 8.290 nan 0.000 0.508 328 Q N 0.060 119.856 119.800 -0.007 0.000 2.373 328 Q HA 0.448 4.787 4.340 -0.001 0.000 0.255 328 Q C 0.539 176.678 176.000 0.231 0.000 0.980 328 Q CA -0.074 55.764 55.803 0.058 0.000 0.882 328 Q CB 0.480 29.171 28.738 -0.080 0.000 1.249 328 Q HN 0.457 nan 8.270 nan 0.000 0.438 329 E N 4.821 125.163 120.200 0.238 0.000 2.180 329 E HA 0.152 4.501 4.350 -0.001 0.000 0.283 329 E C -2.127 174.563 176.600 0.149 0.000 1.061 329 E CA -2.056 54.483 56.400 0.231 0.000 0.861 329 E CB 0.613 30.439 29.700 0.210 0.000 1.056 329 E HN 0.396 nan 8.360 nan 0.000 0.407 330 P HA -0.133 nan 4.420 nan 0.000 0.268 330 P C -0.751 176.349 177.300 -0.333 0.000 1.204 330 P CA 0.249 62.986 63.100 -0.606 0.000 0.768 330 P CB 0.103 31.228 31.700 -0.960 0.000 0.842 331 W N 0.152 121.280 121.300 -0.287 0.000 5.538 331 W HA -0.210 4.449 4.660 -0.001 0.000 0.377 331 W C 0.834 177.325 176.519 -0.046 0.000 1.406 331 W CA -0.397 56.852 57.345 -0.160 0.000 0.940 331 W CB -2.075 27.284 29.460 -0.168 0.000 2.536 331 W HN 0.378 nan 8.180 nan 0.000 1.504 332 I N 1.254 121.924 120.570 0.166 0.000 2.815 332 I HA 0.201 4.371 4.170 -0.001 0.000 0.291 332 I C 1.623 177.830 176.117 0.150 0.000 1.209 332 I CA 2.090 63.483 61.300 0.155 0.000 1.431 332 I CB 0.530 38.609 38.000 0.131 0.000 1.351 332 I HN 0.402 nan 8.210 nan 0.000 0.585 333 G N 6.165 115.046 108.800 0.133 0.000 2.184 333 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.264 333 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.264 333 G C -0.036 174.922 174.900 0.096 0.000 0.975 333 G CA 0.305 45.469 45.100 0.106 0.000 0.642 333 G HN 0.534 nan 8.290 nan 0.000 0.536 334 L N 1.094 122.386 121.223 0.116 0.000 2.317 334 L HA 0.497 4.836 4.340 -0.001 0.000 0.281 334 L C 0.556 177.473 176.870 0.078 0.000 1.024 334 L CA -1.044 53.836 54.840 0.066 0.000 0.810 334 L CB 1.405 43.481 42.059 0.027 0.000 1.240 334 L HN 0.394 nan 8.230 nan 0.000 0.427 335 N N 1.017 119.736 118.700 0.031 0.000 2.413 335 N HA 0.192 4.931 4.740 -0.001 0.000 0.266 335 N C 1.079 176.555 175.510 -0.058 0.000 1.238 335 N CA -0.131 52.946 53.050 0.046 0.000 0.972 335 N CB 0.641 39.140 38.487 0.021 0.000 1.210 335 N HN 0.584 nan 8.380 nan 0.000 0.547 336 G N -0.514 108.173 108.800 -0.188 0.000 2.505 336 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.220 336 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.220 336 G C 1.249 175.882 174.900 -0.445 0.000 1.145 336 G CA 1.114 45.819 45.100 -0.660 0.000 0.761 336 G HN 0.565 nan 8.290 nan 0.000 0.571 337 S N 0.081 115.595 115.700 -0.310 0.000 2.368 337 S HA -0.098 4.372 4.470 -0.001 0.000 0.224 337 S C 2.397 176.898 174.600 -0.165 0.000 1.029 337 S CA 1.373 59.447 58.200 -0.209 0.000 0.988 337 S CB -0.208 62.903 63.200 -0.149 0.000 0.838 337 S HN 0.548 nan 8.310 nan 0.000 0.462 338 Q N 0.316 120.014 119.800 -0.169 0.000 2.119 338 Q HA 0.019 4.358 4.340 -0.001 0.000 0.201 338 Q C 2.094 177.938 176.000 -0.259 0.000 0.972 338 Q CA 1.088 56.785 55.803 -0.176 0.000 0.847 338 Q CB -0.263 28.386 28.738 -0.150 0.000 0.903 338 Q HN 0.509 nan 8.270 nan 0.000 0.433 339 I N 0.298 120.677 120.570 -0.318 0.000 2.179 339 I HA -0.278 3.892 4.170 -0.001 0.000 0.242 339 I C 2.245 178.120 176.117 -0.404 0.000 1.088 339 I CA 0.661 61.651 61.300 -0.516 0.000 1.357 339 I CB -0.249 37.505 38.000 -0.411 0.000 1.051 339 I HN 0.234 nan 8.210 nan 0.000 0.409 340 L N 0.532 121.593 121.223 -0.270 0.000 2.012 340 L HA -0.299 4.040 4.340 -0.001 0.000 0.210 340 L C 2.571 179.345 176.870 -0.161 0.000 1.073 340 L CA 2.166 56.882 54.840 -0.207 0.000 0.748 340 L CB -0.946 41.001 42.059 -0.186 0.000 0.891 340 L HN 0.276 nan 8.230 nan 0.000 0.431 341 H N -0.641 118.299 119.070 -0.216 0.000 2.353 341 H HA -0.126 4.429 4.556 -0.001 0.000 0.300 341 H C 2.214 177.429 175.328 -0.189 0.000 1.090 341 H CA 2.036 57.980 56.048 -0.174 0.000 1.327 341 H CB 0.130 29.799 29.762 -0.155 0.000 1.383 341 H HN 0.323 nan 8.280 nan 0.000 0.508 342 K N 0.123 120.457 120.400 -0.110 0.000 2.002 342 K HA -0.121 4.198 4.320 -0.001 0.000 0.209 342 K C 2.256 178.741 176.600 -0.192 0.000 1.048 342 K CA 1.938 58.103 56.287 -0.203 0.000 0.930 342 K CB -0.120 32.086 32.500 -0.489 0.000 0.714 342 K HN 0.541 nan 8.250 nan 0.000 0.438 343 I N -2.059 118.382 120.570 -0.216 0.000 2.876 343 I HA -0.038 4.132 4.170 -0.001 0.000 0.264 343 I C 1.586 177.702 176.117 -0.002 0.000 1.204 343 I CA 1.466 62.737 61.300 -0.049 0.000 1.485 343 I CB -0.014 38.002 38.000 0.027 0.000 1.103 343 I HN -0.012 nan 8.210 nan 0.000 0.446 344 D N 0.892 121.236 120.400 -0.093 0.000 2.431 344 D HA -0.025 4.615 4.640 -0.001 0.000 0.235 344 D C 2.062 178.247 176.300 -0.192 0.000 0.980 344 D CA 0.610 54.566 54.000 -0.074 0.000 0.912 344 D CB 0.399 41.154 40.800 -0.074 0.000 1.056 344 D HN -0.009 nan 8.370 nan 0.000 0.494 345 K N 0.290 120.516 120.400 -0.290 0.000 2.276 345 K HA 0.169 4.488 4.320 -0.001 0.000 0.198 345 K C 1.303 177.731 176.600 -0.286 0.000 1.052 345 K CA 0.551 56.617 56.287 -0.368 0.000 0.984 345 K CB 0.164 32.265 32.500 -0.664 0.000 0.836 345 K HN 0.283 nan 8.250 nan 0.000 0.490 346 E N 0.038 120.102 120.200 -0.228 0.000 2.474 346 E HA 0.108 4.458 4.350 -0.001 0.000 0.195 346 E C 0.404 176.974 176.600 -0.050 0.000 1.039 346 E CA 0.201 56.540 56.400 -0.101 0.000 0.881 346 E CB 0.362 30.044 29.700 -0.030 0.000 0.970 346 E HN 0.348 nan 8.360 nan 0.000 0.486 347 G N 2.824 111.592 108.800 -0.052 0.000 2.233 347 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.270 347 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.270 347 G C 0.022 174.957 174.900 0.059 0.000 1.011 347 G CA 0.809 45.915 45.100 0.011 0.000 0.762 347 G HN 0.377 nan 8.290 nan 0.000 0.511 348 E N -0.115 120.118 120.200 0.056 0.000 2.383 348 E HA 0.485 4.834 4.350 -0.001 0.000 0.264 348 E C 0.553 177.264 176.600 0.184 0.000 1.050 348 E CA -0.515 55.956 56.400 0.118 0.000 0.896 348 E CB 0.391 30.161 29.700 0.116 0.000 0.982 348 E HN 0.202 nan 8.360 nan 0.000 0.424 349 R N 2.717 123.318 120.500 0.168 0.000 2.795 349 R HA 0.389 4.728 4.340 -0.001 0.000 0.275 349 R C -0.677 175.514 176.300 -0.182 0.000 0.981 349 R CA -1.012 55.081 56.100 -0.013 0.000 0.917 349 R CB 0.824 31.155 30.300 0.052 0.000 1.202 349 R HN 0.576 nan 8.270 nan 0.000 0.469 350 L N 4.013 124.803 121.223 -0.721 0.000 2.514 350 L HA 0.120 4.459 4.340 -0.001 0.000 0.280 350 L C -1.497 175.301 176.870 -0.120 0.000 1.223 350 L CA -0.955 53.334 54.840 -0.918 0.000 0.864 350 L CB 0.036 41.042 42.059 -1.755 0.000 1.118 350 L HN 0.262 nan 8.230 nan 0.000 0.494 351 P HA 0.076 nan 4.420 nan 0.000 0.276 351 P C -0.814 176.502 177.300 0.027 0.000 1.252 351 P CA -0.773 62.387 63.100 0.099 0.000 0.802 351 P CB 0.599 32.327 31.700 0.047 0.000 1.035 352 R N 1.885 122.002 120.500 -0.640 0.000 2.480 352 R HA 0.123 4.462 4.340 -0.001 0.000 0.303 352 R C -1.856 174.245 176.300 -0.331 0.000 0.985 352 R CA -1.014 54.472 56.100 -1.022 0.000 1.051 352 R CB -0.763 28.910 30.300 -1.046 0.000 0.935 352 R HN 0.357 nan 8.270 nan 0.000 0.410 353 P HA -0.086 nan 4.420 nan 0.000 0.266 353 P C -0.890 176.338 177.300 -0.120 0.000 1.193 353 P CA 0.304 63.291 63.100 -0.190 0.000 0.770 353 P CB 0.428 31.999 31.700 -0.214 0.000 0.836 354 E N 2.238 122.392 120.200 -0.077 0.000 2.452 354 E HA -0.093 4.256 4.350 -0.001 0.000 0.261 354 E C 0.108 176.703 176.600 -0.009 0.000 0.987 354 E CA 0.256 56.628 56.400 -0.046 0.000 0.926 354 E CB -0.186 29.490 29.700 -0.039 0.000 0.934 354 E HN 0.456 nan 8.360 nan 0.000 0.452 355 D N -0.281 120.113 120.400 -0.011 0.000 3.079 355 D HA -0.195 4.445 4.640 -0.001 0.000 0.214 355 D C -0.252 176.077 176.300 0.048 0.000 1.145 355 D CA 0.837 54.850 54.000 0.021 0.000 0.958 355 D CB -1.719 39.106 40.800 0.042 0.000 1.117 355 D HN 0.450 nan 8.370 nan 0.000 0.416 356 C N 2.411 121.716 119.300 0.008 0.000 2.347 356 C HA 0.463 4.922 4.460 -0.001 0.000 0.353 356 C C -1.853 173.097 174.990 -0.066 0.000 1.273 356 C CA -1.498 57.508 59.018 -0.019 0.000 1.861 356 C CB 0.417 28.099 27.740 -0.096 0.000 2.420 356 C HN 0.084 nan 8.230 nan 0.000 0.542 357 P HA 0.061 nan 4.420 nan 0.000 0.269 357 P C 0.086 177.354 177.300 -0.054 0.000 1.209 357 P CA 0.446 63.515 63.100 -0.051 0.000 0.776 357 P CB 0.660 32.335 31.700 -0.042 0.000 0.876 358 Q N 2.420 122.209 119.800 -0.018 0.000 2.084 358 Q HA -0.213 4.127 4.340 -0.001 0.000 0.202 358 Q C 1.340 177.335 176.000 -0.008 0.000 0.978 358 Q CA 2.481 58.297 55.803 0.022 0.000 0.844 358 Q CB -0.836 27.913 28.738 0.019 0.000 0.898 358 Q HN 0.546 nan 8.270 nan 0.000 0.426 359 D N -0.381 119.992 120.400 -0.045 0.000 2.178 359 D HA -0.180 4.459 4.640 -0.001 0.000 0.201 359 D C 1.704 177.931 176.300 -0.122 0.000 0.980 359 D CA 1.317 55.273 54.000 -0.074 0.000 0.842 359 D CB -0.521 40.251 40.800 -0.047 0.000 0.948 359 D HN 0.483 nan 8.370 nan 0.000 0.472 360 I N -0.792 119.680 120.570 -0.163 0.000 2.353 360 I HA -0.210 3.960 4.170 -0.001 0.000 0.248 360 I C 2.250 178.210 176.117 -0.263 0.000 1.119 360 I CA 0.743 61.874 61.300 -0.282 0.000 1.417 360 I CB -0.370 37.305 38.000 -0.541 0.000 1.078 360 I HN -0.050 nan 8.210 nan 0.000 0.421 361 Y N 2.783 122.901 120.300 -0.304 0.000 2.181 361 Y HA -0.251 4.299 4.550 0.001 0.000 0.288 361 Y C 2.375 178.132 175.900 -0.239 0.000 1.146 361 Y CA 1.442 59.400 58.100 -0.237 0.000 1.164 361 Y CB -0.581 37.796 38.460 -0.138 0.000 0.982 361 Y HN 0.199 nan 8.280 nan 0.000 0.515 362 N N -0.011 118.504 118.700 -0.308 0.000 2.094 362 N HA -0.188 4.552 4.740 -0.001 0.000 0.191 362 N C 2.044 177.278 175.510 -0.459 0.000 1.023 362 N CA 1.792 54.605 53.050 -0.396 0.000 0.857 362 N CB -0.813 37.518 38.487 -0.260 0.000 1.013 362 N HN 0.315 nan 8.380 nan 0.000 0.426 363 V N 1.657 121.339 119.914 -0.387 0.000 2.332 363 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 363 V C 2.347 178.143 176.094 -0.497 0.000 1.055 363 V CA 1.466 63.545 62.300 -0.367 0.000 1.038 363 V CB -0.486 31.222 31.823 -0.192 0.000 0.651 363 V HN 0.284 nan 8.190 nan 0.000 0.450 364 M N -0.633 118.577 119.600 -0.650 0.000 2.067 364 M HA -0.162 4.317 4.480 -0.001 0.000 0.260 364 M C 2.261 177.645 176.300 -1.528 0.000 1.069 364 M CA 1.745 56.381 55.300 -1.107 0.000 1.117 364 M CB -0.604 31.425 32.600 -0.951 0.000 1.334 364 M HN 0.228 nan 8.290 nan 0.000 0.407 365 V N 0.357 119.628 119.914 -1.072 0.000 2.392 365 V HA -0.299 3.820 4.120 -0.001 0.000 0.249 365 V C 2.207 178.037 176.094 -0.440 0.000 1.059 365 V CA 1.853 63.772 62.300 -0.635 0.000 1.051 365 V CB -0.848 30.644 31.823 -0.552 0.000 0.658 365 V HN 0.532 nan 8.190 nan 0.000 0.455 366 Q N -1.332 118.192 119.800 -0.460 0.000 2.170 366 Q HA -0.217 4.122 4.340 -0.001 0.000 0.203 366 Q C 2.341 178.177 176.000 -0.272 0.000 0.976 366 Q CA 1.934 57.547 55.803 -0.316 0.000 0.858 366 Q CB -0.370 28.153 28.738 -0.358 0.000 0.907 366 Q HN 0.656 nan 8.270 nan 0.000 0.433 367 C N -0.665 118.362 119.300 -0.455 0.000 2.432 367 C HA -0.102 4.357 4.460 -0.001 0.000 0.282 367 C C 1.091 175.954 174.990 -0.211 0.000 1.388 367 C CA 0.057 58.860 59.018 -0.359 0.000 1.777 367 C CB -0.746 26.680 27.740 -0.524 0.000 1.882 367 C HN 0.620 nan 8.230 nan 0.000 0.520 368 W N 1.061 122.163 121.300 -0.331 0.000 3.194 368 W HA 0.538 5.196 4.660 -0.002 0.000 0.408 368 W C 0.822 177.325 176.519 -0.026 0.000 1.072 368 W CA -1.412 55.613 57.345 -0.535 0.000 1.953 368 W CB -1.292 27.665 29.460 -0.838 0.000 1.091 368 W HN 0.191 nan 8.180 nan 0.000 0.699 369 A N 0.639 123.588 122.820 0.215 0.000 2.540 369 A HA -0.088 4.231 4.320 -0.001 0.000 0.239 369 A C 1.640 179.426 177.584 0.337 0.000 1.061 369 A CA 0.422 52.592 52.037 0.221 0.000 0.758 369 A CB 0.064 19.137 19.000 0.122 0.000 0.991 369 A HN 0.470 nan 8.150 nan 0.000 0.502 370 H N 2.338 121.546 119.070 0.230 0.000 2.321 370 H HA -0.036 4.520 4.556 -0.001 0.000 0.300 370 H C 0.055 175.455 175.328 0.120 0.000 1.087 370 H CA 1.727 57.893 56.048 0.196 0.000 1.319 370 H CB 0.143 29.969 29.762 0.107 0.000 1.379 370 H HN 0.638 nan 8.280 nan 0.000 0.501 371 K N 1.531 121.958 120.400 0.045 0.000 2.297 371 K HA 0.087 4.407 4.320 -0.001 0.000 0.286 371 K C -1.900 174.700 176.600 0.000 0.000 1.053 371 K CA -1.642 54.634 56.287 -0.018 0.000 0.940 371 K CB 1.369 33.905 32.500 0.059 0.000 1.019 371 K HN 0.207 nan 8.250 nan 0.000 0.475 372 P HA -0.266 nan 4.420 nan 0.000 0.216 372 P C 1.029 178.348 177.300 0.032 0.000 1.153 372 P CA 1.330 64.434 63.100 0.008 0.000 0.858 372 P CB 0.167 31.851 31.700 -0.027 0.000 0.789 373 E N -0.665 119.545 120.200 0.017 0.000 2.409 373 E HA -0.174 4.175 4.350 -0.001 0.000 0.198 373 E C 0.590 177.208 176.600 0.030 0.000 1.024 373 E CA 1.114 57.527 56.400 0.022 0.000 0.861 373 E CB -0.829 28.878 29.700 0.012 0.000 0.788 373 E HN 0.261 nan 8.360 nan 0.000 0.521 374 D N 0.950 121.373 120.400 0.039 0.000 2.350 374 D HA 0.074 4.713 4.640 -0.001 0.000 0.213 374 D C 0.188 176.512 176.300 0.039 0.000 1.031 374 D CA 0.116 54.140 54.000 0.040 0.000 0.861 374 D CB 0.167 40.998 40.800 0.051 0.000 0.926 374 D HN 0.153 nan 8.370 nan 0.000 0.520 375 R N 1.752 122.280 120.500 0.048 0.000 2.441 375 R HA 0.291 4.630 4.340 -0.001 0.000 0.284 375 R C -2.118 174.184 176.300 0.004 0.000 1.070 375 R CA -1.269 54.851 56.100 0.034 0.000 1.047 375 R CB 0.389 30.735 30.300 0.076 0.000 1.016 375 R HN 0.001 nan 8.270 nan 0.000 0.477 376 P HA 0.015 nan 4.420 nan 0.000 0.274 376 P C -0.278 176.941 177.300 -0.134 0.000 1.231 376 P CA -0.361 62.737 63.100 -0.003 0.000 0.790 376 P CB 0.782 32.550 31.700 0.114 0.000 0.951 377 T N -1.554 112.924 114.554 -0.127 0.000 2.754 377 T HA 0.213 4.562 4.350 -0.001 0.000 0.286 377 T C 1.057 175.574 174.700 -0.305 0.000 0.997 377 T CA -0.201 61.776 62.100 -0.206 0.000 0.982 377 T CB -0.033 68.778 68.868 -0.095 0.000 1.027 377 T HN 0.108 nan 8.240 nan 0.000 0.529 378 F N -0.138 119.765 119.950 -0.078 0.000 2.259 378 F HA 0.053 4.579 4.527 -0.001 0.000 0.298 378 F C 2.598 178.327 175.800 -0.119 0.000 1.088 378 F CA 0.393 58.306 58.000 -0.144 0.000 1.358 378 F CB -0.890 38.011 39.000 -0.165 0.000 1.040 378 F HN 0.325 nan 8.300 nan 0.000 0.505 379 V N -0.036 119.900 119.914 0.037 0.000 2.261 379 V HA -0.329 3.791 4.120 -0.001 0.000 0.246 379 V C 2.600 178.640 176.094 -0.090 0.000 1.047 379 V CA 1.932 64.222 62.300 -0.018 0.000 1.015 379 V CB -1.267 30.538 31.823 -0.029 0.000 0.642 379 V HN 0.347 nan 8.190 nan 0.000 0.446 380 A N -0.402 122.337 122.820 -0.134 0.000 1.902 380 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 380 A C 2.198 179.624 177.584 -0.263 0.000 1.181 380 A CA 1.867 53.735 52.037 -0.282 0.000 0.623 380 A CB -0.597 18.284 19.000 -0.199 0.000 0.818 380 A HN 0.503 nan 8.150 nan 0.000 0.443 381 L N -0.845 120.369 121.223 -0.015 0.000 2.042 381 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 381 L C 2.778 179.713 176.870 0.109 0.000 1.076 381 L CA 1.837 56.761 54.840 0.140 0.000 0.749 381 L CB -0.519 41.556 42.059 0.027 0.000 0.893 381 L HN 0.483 nan 8.230 nan 0.000 0.432 382 R N 0.309 120.828 120.500 0.033 0.000 2.096 382 R HA -0.215 4.124 4.340 -0.001 0.000 0.240 382 R C 1.825 178.136 176.300 0.018 0.000 1.139 382 R CA 2.277 58.404 56.100 0.044 0.000 0.952 382 R CB -0.284 30.032 30.300 0.025 0.000 0.854 382 R HN 0.364 nan 8.270 nan 0.000 0.436 383 D N -0.308 120.041 120.400 -0.085 0.000 2.117 383 D HA -0.132 4.508 4.640 -0.001 0.000 0.198 383 D C 1.835 178.092 176.300 -0.071 0.000 0.982 383 D CA 1.020 54.942 54.000 -0.129 0.000 0.828 383 D CB -0.343 40.306 40.800 -0.253 0.000 0.967 383 D HN 0.175 nan 8.370 nan 0.000 0.464 384 F N 0.997 120.950 119.950 0.004 0.000 2.095 384 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 384 F C 2.450 178.255 175.800 0.008 0.000 1.104 384 F CA 0.623 58.620 58.000 -0.005 0.000 1.232 384 F CB -0.922 38.066 39.000 -0.021 0.000 0.987 384 F HN -0.060 nan 8.300 nan 0.000 0.475 385 L N -0.961 120.400 121.223 0.229 0.000 2.141 385 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 385 L C 2.381 179.320 176.870 0.114 0.000 1.094 385 L CA 0.712 55.649 54.840 0.162 0.000 0.763 385 L CB -0.646 41.531 42.059 0.197 0.000 0.908 385 L HN 0.144 nan 8.230 nan 0.000 0.437 386 L N -0.395 120.883 121.223 0.092 0.000 2.046 386 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 386 L C 2.418 179.321 176.870 0.055 0.000 1.077 386 L CA 1.412 56.289 54.840 0.062 0.000 0.747 386 L CB -0.406 41.676 42.059 0.039 0.000 0.896 386 L HN 0.282 nan 8.230 nan 0.000 0.432 387 E N -0.047 120.192 120.200 0.064 0.000 2.338 387 E HA -0.101 4.248 4.350 -0.001 0.000 0.197 387 E C 1.539 178.173 176.600 0.057 0.000 1.007 387 E CA 0.709 57.146 56.400 0.061 0.000 0.849 387 E CB -0.053 29.696 29.700 0.082 0.000 0.774 387 E HN 0.434 nan 8.360 nan 0.000 0.506 388 A N 1.352 124.210 122.820 0.063 0.000 2.412 388 A HA -0.020 4.300 4.320 -0.001 0.000 0.253 388 A C 0.323 177.925 177.584 0.030 0.000 1.334 388 A CA -0.100 51.959 52.037 0.036 0.000 0.929 388 A CB -0.109 18.904 19.000 0.021 0.000 0.983 388 A HN 0.198 nan 8.150 nan 0.000 0.508 389 Q N -0.534 119.288 119.800 0.036 0.000 2.391 389 Q HA -0.098 4.241 4.340 -0.001 0.000 0.329 389 Q C -2.588 173.438 176.000 0.043 0.000 1.396 389 Q CA 0.558 56.380 55.803 0.032 0.000 0.817 389 Q CB -0.998 27.755 28.738 0.025 0.000 1.061 389 Q HN 0.514 nan 8.270 nan 0.000 0.336 390 P HA 0.000 nan 4.420 nan 0.000 0.216 390 P CA 0.000 63.136 63.100 0.060 0.000 0.800 390 P CB 0.000 31.734 31.700 0.057 0.000 0.726