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 3eqp_1_A DATA FIRST_RESID 117 DATA SEQUENCE LTCLIGEKDL RLLEKLGDGS FGVVRRGEWD APSGKTVSVA VKCLXXXXXX DATA SEQUENCE QPEAMDDFIR EVNAMHSLDH RNLIRLYGVV LTPPMKMVTE LAPLGSLLDR DATA SEQUENCE LRKHQGHFLL 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 0.000 176.969 176.870 0.165 0.000 1.165 117 L CA 0.000 54.907 54.840 0.112 0.000 0.813 117 L CB 0.000 42.127 42.059 0.114 0.000 0.961 118 T N -0.200 114.452 114.554 0.162 0.000 2.772 118 T HA 0.531 4.881 4.350 0.001 0.000 0.288 118 T C -0.182 174.620 174.700 0.170 0.000 0.994 118 T CA -0.261 61.952 62.100 0.190 0.000 0.951 118 T CB 1.234 70.262 68.868 0.267 0.000 0.933 118 T HN 0.088 nan 8.240 nan 0.000 0.447 119 C N 3.325 122.717 119.300 0.153 0.000 2.366 119 C HA 0.566 5.026 4.460 0.001 0.000 0.345 119 C C 0.273 175.310 174.990 0.079 0.000 1.209 119 C CA -0.939 58.171 59.018 0.153 0.000 2.050 119 C CB 0.324 28.244 27.740 0.300 0.000 2.359 119 C HN 0.717 nan 8.230 nan 0.000 0.527 120 L N 3.574 124.850 121.223 0.087 0.000 2.283 120 L HA 0.490 4.830 4.340 0.001 0.000 0.287 120 L C -0.264 176.663 176.870 0.096 0.000 1.073 120 L CA 0.438 55.317 54.840 0.065 0.000 0.822 120 L CB -0.074 42.019 42.059 0.056 0.000 1.186 120 L HN 0.490 nan 8.230 nan 0.000 0.436 121 I N 3.762 124.374 120.570 0.071 0.000 2.359 121 I HA 0.413 4.584 4.170 0.001 0.000 0.294 121 I C 0.874 177.049 176.117 0.096 0.000 0.987 121 I CA -0.448 60.922 61.300 0.118 0.000 1.225 121 I CB 1.599 39.602 38.000 0.005 0.000 1.366 121 I HN 0.657 nan 8.210 nan 0.000 0.466 122 G N 3.714 112.590 108.800 0.125 0.000 2.390 122 G HA2 0.163 4.123 3.960 0.001 0.000 0.270 122 G HA3 0.163 4.123 3.960 0.001 0.000 0.270 122 G C 0.815 175.771 174.900 0.092 0.000 1.211 122 G CA -0.396 44.758 45.100 0.090 0.000 0.842 122 G HN 0.890 nan 8.290 nan 0.000 0.519 123 E N 1.563 121.800 120.200 0.062 0.000 2.463 123 E HA -0.106 4.244 4.350 0.001 0.000 0.201 123 E C 1.230 177.868 176.600 0.063 0.000 1.045 123 E CA 0.682 57.116 56.400 0.056 0.000 0.872 123 E CB 0.037 29.758 29.700 0.033 0.000 0.797 123 E HN 0.550 nan 8.360 nan 0.000 0.538 124 K N 0.393 120.831 120.400 0.064 0.000 2.418 124 K HA -0.010 4.311 4.320 0.001 0.000 0.195 124 K C 0.730 177.375 176.600 0.075 0.000 1.035 124 K CA 0.634 56.956 56.287 0.057 0.000 1.003 124 K CB 0.301 32.827 32.500 0.042 0.000 0.793 124 K HN 0.182 nan 8.250 nan 0.000 0.494 125 D N 0.602 121.073 120.400 0.117 0.000 2.339 125 D HA 0.006 4.646 4.640 0.001 0.000 0.217 125 D C -0.231 176.218 176.300 0.247 0.000 1.050 125 D CA 0.295 54.393 54.000 0.164 0.000 0.856 125 D CB 0.417 41.353 40.800 0.227 0.000 0.922 125 D HN 0.009 nan 8.370 nan 0.000 0.518 126 L N 1.198 122.534 121.223 0.188 0.000 2.372 126 L HA 0.316 4.657 4.340 0.001 0.000 0.273 126 L C -0.644 176.290 176.870 0.105 0.000 0.989 126 L CA -0.496 54.449 54.840 0.176 0.000 0.841 126 L CB 1.299 43.429 42.059 0.118 0.000 1.225 126 L HN -0.353 nan 8.230 nan 0.000 0.414 127 R N 5.535 126.096 120.500 0.101 0.000 2.196 127 R HA 0.504 4.845 4.340 0.001 0.000 0.340 127 R C -0.866 175.472 176.300 0.063 0.000 1.043 127 R CA -0.560 55.582 56.100 0.069 0.000 0.883 127 R CB 0.674 31.010 30.300 0.060 0.000 1.078 127 R HN 0.593 nan 8.270 nan 0.000 0.462 128 L N 4.772 126.024 121.223 0.049 0.000 2.397 128 L HA 0.276 4.616 4.340 0.001 0.000 0.271 128 L C 0.413 177.306 176.870 0.039 0.000 1.148 128 L CA 0.039 54.905 54.840 0.043 0.000 0.825 128 L CB 0.295 42.374 42.059 0.035 0.000 1.117 128 L HN 0.469 nan 8.230 nan 0.000 0.456 129 L N 0.860 122.107 121.223 0.040 0.000 2.794 129 L HA 0.402 4.742 4.340 0.001 0.000 0.247 129 L C 0.160 177.050 176.870 0.034 0.000 1.765 129 L CA -0.925 53.936 54.840 0.036 0.000 1.880 129 L CB 0.390 42.471 42.059 0.038 0.000 2.151 129 L HN 0.591 nan 8.230 nan 0.000 0.571 130 E N 1.867 122.087 120.200 0.033 0.000 2.418 130 E HA -0.014 4.336 4.350 0.001 0.000 0.261 130 E C -0.816 175.806 176.600 0.036 0.000 1.070 130 E CA -0.300 56.119 56.400 0.032 0.000 0.931 130 E CB 0.817 30.535 29.700 0.029 0.000 0.954 130 E HN 0.367 nan 8.360 nan 0.000 0.439 131 K N 1.788 122.210 120.400 0.037 0.000 2.322 131 K HA 0.079 4.399 4.320 0.001 0.000 0.283 131 K C 0.460 177.090 176.600 0.050 0.000 1.042 131 K CA -0.462 55.852 56.287 0.045 0.000 0.958 131 K CB 0.547 33.072 32.500 0.041 0.000 0.984 131 K HN 0.395 nan 8.250 nan 0.000 0.473 132 L N 2.744 124.005 121.223 0.062 0.000 2.357 132 L HA 0.373 4.713 4.340 0.001 0.000 0.211 132 L C 0.794 177.719 176.870 0.093 0.000 1.075 132 L CA 1.081 55.958 54.840 0.062 0.000 0.830 132 L CB 0.379 42.463 42.059 0.043 0.000 0.996 132 L HN 0.949 nan 8.230 nan 0.000 0.467 133 G N -2.101 106.785 108.800 0.144 0.000 2.368 133 G HA2 0.405 4.366 3.960 0.001 0.000 0.293 133 G HA3 0.405 4.366 3.960 0.001 0.000 0.293 133 G C -2.131 172.901 174.900 0.221 0.000 1.467 133 G CA -0.477 44.747 45.100 0.206 0.000 0.804 133 G HN -0.229 nan 8.290 nan 0.000 0.535 134 D N -0.847 119.600 120.400 0.079 0.000 2.736 134 D HA 0.682 5.323 4.640 0.001 0.000 0.243 134 D C 0.283 176.359 176.300 -0.374 0.000 1.304 134 D CA 0.781 54.702 54.000 -0.132 0.000 0.934 134 D CB 1.603 42.363 40.800 -0.066 0.000 1.382 134 D HN 0.961 nan 8.370 nan 0.000 0.571 135 G N 0.356 108.652 108.800 -0.839 0.000 2.650 135 G HA2 0.293 4.253 3.960 0.001 0.000 0.310 135 G HA3 0.293 4.253 3.960 0.001 0.000 0.310 135 G C 0.838 175.303 174.900 -0.724 0.000 1.270 135 G CA 0.101 44.723 45.100 -0.796 0.000 0.810 135 G HN 0.318 nan 8.290 nan 0.000 0.493 136 S N -0.410 115.009 115.700 -0.468 0.000 2.402 136 S HA -0.192 4.278 4.470 0.001 0.000 0.233 136 S C 2.087 176.572 174.600 -0.192 0.000 1.030 136 S CA 2.484 60.537 58.200 -0.245 0.000 1.003 136 S CB -0.699 62.429 63.200 -0.120 0.000 0.813 136 S HN 1.127 nan 8.310 nan 0.000 0.477 137 F N 1.388 121.316 119.950 -0.036 0.000 2.748 137 F HA 0.562 5.089 4.527 0.001 0.000 0.299 137 F C 1.321 177.116 175.800 -0.009 0.000 1.154 137 F CA -0.554 57.428 58.000 -0.030 0.000 1.446 137 F CB -1.031 37.943 39.000 -0.043 0.000 1.112 137 F HN 0.541 nan 8.300 nan 0.000 0.584 138 G N 0.198 108.865 108.800 -0.221 0.000 2.418 138 G HA2 -0.033 3.927 3.960 0.001 0.000 0.206 138 G HA3 -0.033 3.927 3.960 0.001 0.000 0.206 138 G C -1.308 173.556 174.900 -0.061 0.000 1.202 138 G CA -0.588 44.469 45.100 -0.071 0.000 1.061 138 G HN 0.333 nan 8.290 nan 0.000 0.563 139 V N 0.396 120.353 119.914 0.072 0.000 2.417 139 V HA 0.646 4.767 4.120 0.001 0.000 0.291 139 V C 0.192 176.389 176.094 0.173 0.000 1.024 139 V CA -0.614 61.747 62.300 0.102 0.000 0.861 139 V CB 1.346 33.194 31.823 0.042 0.000 0.985 139 V HN 0.948 nan 8.190 nan 0.000 0.436 140 V N 6.126 126.170 119.914 0.216 0.000 2.444 140 V HA 0.554 4.674 4.120 0.001 0.000 0.294 140 V C -0.006 176.144 176.094 0.093 0.000 1.022 140 V CA -0.721 61.666 62.300 0.145 0.000 0.850 140 V CB 1.819 33.707 31.823 0.108 0.000 0.992 140 V HN 0.850 nan 8.190 nan 0.000 0.426 141 R N 2.765 123.303 120.500 0.064 0.000 2.732 141 R HA 0.589 4.929 4.340 0.001 0.000 0.278 141 R C -0.079 176.247 176.300 0.043 0.000 0.976 141 R CA -0.939 55.191 56.100 0.051 0.000 0.963 141 R CB 1.990 32.316 30.300 0.045 0.000 1.150 141 R HN 0.594 nan 8.270 nan 0.000 0.478 142 R N 0.588 121.113 120.500 0.042 0.000 2.594 142 R HA 0.322 4.662 4.340 0.001 0.000 0.272 142 R C -0.489 175.842 176.300 0.051 0.000 1.074 142 R CA 0.166 56.293 56.100 0.044 0.000 1.105 142 R CB 0.908 31.233 30.300 0.042 0.000 1.008 142 R HN 0.852 nan 8.270 nan 0.000 0.472 143 G N 1.691 110.529 108.800 0.064 0.000 2.725 143 G HA2 0.385 4.346 3.960 0.001 0.000 0.288 143 G HA3 0.385 4.346 3.960 0.001 0.000 0.288 143 G C -1.584 173.376 174.900 0.099 0.000 1.399 143 G CA -0.613 44.533 45.100 0.075 0.000 0.859 143 G HN 0.578 nan 8.290 nan 0.000 0.479 144 E N -0.764 119.504 120.200 0.112 0.000 2.222 144 E HA 0.405 4.755 4.350 0.001 0.000 0.267 144 E C -1.824 174.907 176.600 0.218 0.000 0.884 144 E CA -0.639 55.842 56.400 0.135 0.000 0.764 144 E CB 2.985 32.736 29.700 0.085 0.000 1.169 144 E HN 0.415 nan 8.360 nan 0.000 0.413 145 W N 3.369 124.661 121.300 -0.012 0.000 2.739 145 W HA 0.321 4.981 4.660 0.001 0.000 0.331 145 W C -1.329 175.163 176.519 -0.045 0.000 1.049 145 W CA -0.715 56.615 57.345 -0.025 0.000 1.234 145 W CB 1.129 30.566 29.460 -0.037 0.000 1.404 145 W HN 0.376 nan 8.180 nan 0.000 0.477 146 D N 4.139 124.373 120.400 -0.276 0.000 2.193 146 D HA 0.581 5.222 4.640 0.001 0.000 0.249 146 D C 0.558 176.418 176.300 -0.734 0.000 1.034 146 D CA 1.063 54.827 54.000 -0.394 0.000 0.902 146 D CB 1.766 42.463 40.800 -0.171 0.000 1.182 146 D HN 0.770 nan 8.370 nan 0.000 0.436 147 A N 3.113 125.592 122.820 -0.569 0.000 6.366 147 A HA -0.165 4.155 4.320 0.001 0.000 0.248 147 A C -1.868 175.216 177.584 -0.834 0.000 2.181 147 A CA 0.012 51.739 52.037 -0.517 0.000 0.702 147 A CB -1.877 16.932 19.000 -0.318 0.000 1.003 147 A HN 0.540 nan 8.150 nan 0.000 0.367 148 P HA 0.098 nan 4.420 nan 0.000 0.241 148 P C 0.945 178.134 177.300 -0.185 0.000 1.191 148 P CA 1.253 64.207 63.100 -0.242 0.000 0.771 148 P CB -0.175 31.458 31.700 -0.112 0.000 0.929 149 S N -1.692 113.877 115.700 -0.218 0.000 2.671 149 S HA 0.339 4.809 4.470 0.001 0.000 0.220 149 S C 1.722 176.233 174.600 -0.148 0.000 0.951 149 S CA 0.358 58.468 58.200 -0.151 0.000 0.932 149 S CB -1.222 61.896 63.200 -0.137 0.000 0.777 149 S HN 0.274 nan 8.310 nan 0.000 0.508 150 G N 1.261 109.953 108.800 -0.180 0.000 2.304 150 G HA2 -0.290 3.671 3.960 0.001 0.000 0.252 150 G HA3 -0.290 3.671 3.960 0.001 0.000 0.252 150 G C 0.145 174.941 174.900 -0.173 0.000 1.014 150 G CA 0.248 45.256 45.100 -0.154 0.000 0.619 150 G HN 0.540 nan 8.290 nan 0.000 0.525 151 K N 1.616 121.897 120.400 -0.198 0.000 2.382 151 K HA 0.338 4.659 4.320 0.001 0.000 0.275 151 K C -0.006 176.457 176.600 -0.229 0.000 1.009 151 K CA 0.513 56.690 56.287 -0.183 0.000 0.970 151 K CB 0.405 32.803 32.500 -0.169 0.000 0.934 151 K HN 0.202 nan 8.250 nan 0.000 0.479 152 T N 2.491 116.955 114.554 -0.150 0.000 2.728 152 T HA 0.212 4.563 4.350 0.001 0.000 0.296 152 T C -0.124 174.529 174.700 -0.078 0.000 0.940 152 T CA -0.746 61.283 62.100 -0.120 0.000 1.013 152 T CB 0.494 69.324 68.868 -0.063 0.000 0.912 152 T HN 0.399 nan 8.240 nan 0.000 0.484 153 V N 1.815 121.692 119.914 -0.062 0.000 2.459 153 V HA 0.772 4.892 4.120 0.001 0.000 0.295 153 V C 0.227 176.387 176.094 0.109 0.000 1.029 153 V CA -1.096 61.209 62.300 0.008 0.000 0.874 153 V CB 1.424 33.209 31.823 -0.063 0.000 0.985 153 V HN 0.863 nan 8.190 nan 0.000 0.438 154 S N 4.871 120.633 115.700 0.104 0.000 2.548 154 S HA 0.764 5.234 4.470 0.001 0.000 0.277 154 S C -0.015 174.689 174.600 0.174 0.000 1.315 154 S CA 0.014 58.287 58.200 0.122 0.000 1.050 154 S CB 1.029 64.280 63.200 0.086 0.000 0.918 154 S HN 2.120 nan 8.310 nan 0.000 0.497 155 V N -1.372 118.640 119.914 0.164 0.000 3.130 155 V HA 0.982 5.103 4.120 0.001 0.000 0.310 155 V C -0.203 175.950 176.094 0.099 0.000 1.158 155 V CA -1.203 61.206 62.300 0.181 0.000 1.029 155 V CB 1.165 33.106 31.823 0.196 0.000 1.057 155 V HN 1.279 nan 8.190 nan 0.000 0.436 156 A N 1.300 124.159 122.820 0.065 0.000 2.305 156 A HA 0.873 5.194 4.320 0.001 0.000 0.322 156 A C -0.584 177.009 177.584 0.016 0.000 1.187 156 A CA -0.657 51.394 52.037 0.024 0.000 0.825 156 A CB 1.319 20.309 19.000 -0.016 0.000 1.164 156 A HN 1.418 nan 8.150 nan 0.000 0.498 157 V N 2.804 122.731 119.914 0.022 0.000 2.483 157 V HA 0.361 4.482 4.120 0.001 0.000 0.297 157 V C 0.024 176.142 176.094 0.041 0.000 1.027 157 V CA -0.716 61.596 62.300 0.021 0.000 0.855 157 V CB 1.691 33.527 31.823 0.023 0.000 0.995 157 V HN 0.913 nan 8.190 nan 0.000 0.424 158 K N 4.221 124.653 120.400 0.054 0.000 2.264 158 K HA 0.415 4.736 4.320 0.001 0.000 0.277 158 K C -0.873 175.778 176.600 0.085 0.000 1.067 158 K CA -0.385 55.957 56.287 0.091 0.000 0.900 158 K CB 0.569 33.139 32.500 0.116 0.000 1.124 158 K HN 0.782 nan 8.250 nan 0.000 0.469 159 C N 6.205 125.544 119.300 0.065 0.000 2.303 159 C HA 0.370 4.830 4.460 0.001 0.000 0.341 159 C C 0.294 175.291 174.990 0.012 0.000 1.244 159 C CA -1.200 57.837 59.018 0.030 0.000 1.765 159 C CB -0.784 26.969 27.740 0.022 0.000 2.379 159 C HN 0.671 nan 8.230 nan 0.000 0.530 168 P HA -0.111 nan 4.420 nan 0.000 0.224 168 P C 0.919 178.219 177.300 -0.001 0.000 1.157 168 P CA 1.020 64.116 63.100 -0.006 0.000 0.799 168 P CB 0.571 32.267 31.700 -0.007 0.000 0.809 169 E N 1.137 121.327 120.200 -0.017 0.000 2.107 169 E HA -0.060 4.291 4.350 0.001 0.000 0.191 169 E C 1.998 178.603 176.600 0.007 0.000 0.982 169 E CA 1.359 57.747 56.400 -0.021 0.000 0.809 169 E CB -0.972 28.680 29.700 -0.079 0.000 0.756 169 E HN 0.135 nan 8.360 nan 0.000 0.459 170 A N 0.399 123.221 122.820 0.003 0.000 1.897 170 A HA -0.077 4.243 4.320 0.001 0.000 0.215 170 A C 2.219 179.838 177.584 0.058 0.000 1.181 170 A CA 1.761 53.812 52.037 0.023 0.000 0.620 170 A CB -0.648 18.350 19.000 -0.004 0.000 0.821 170 A HN 0.410 nan 8.150 nan 0.000 0.443 171 M N 0.719 120.343 119.600 0.039 0.000 2.082 171 M HA -0.197 4.284 4.480 0.001 0.000 0.258 171 M C 1.589 177.972 176.300 0.139 0.000 1.069 171 M CA 2.560 57.906 55.300 0.078 0.000 1.102 171 M CB -0.746 31.875 32.600 0.035 0.000 1.336 171 M HN 0.509 nan 8.290 nan 0.000 0.404 172 D N -0.441 120.010 120.400 0.084 0.000 2.133 172 D HA -0.217 4.423 4.640 0.001 0.000 0.195 172 D C 1.461 177.807 176.300 0.077 0.000 0.997 172 D CA 1.956 55.999 54.000 0.072 0.000 0.840 172 D CB -0.168 40.663 40.800 0.051 0.000 0.947 172 D HN 0.488 nan 8.370 nan 0.000 0.452 173 D N -0.873 119.582 120.400 0.091 0.000 2.123 173 D HA -0.133 4.507 4.640 0.001 0.000 0.200 173 D C 1.832 178.186 176.300 0.089 0.000 0.976 173 D CA 0.464 54.511 54.000 0.078 0.000 0.831 173 D CB -0.466 40.383 40.800 0.082 0.000 0.974 173 D HN 0.312 nan 8.370 nan 0.000 0.469 174 F N 2.099 122.045 119.950 -0.006 0.000 2.043 174 F HA -0.249 4.278 4.527 0.001 0.000 0.297 174 F C 2.129 177.918 175.800 -0.018 0.000 1.121 174 F CA 1.273 59.266 58.000 -0.010 0.000 1.199 174 F CB -0.260 38.733 39.000 -0.010 0.000 0.968 174 F HN -0.188 nan 8.300 nan 0.000 0.478 175 I N 0.875 121.432 120.570 -0.021 0.000 2.118 175 I HA -0.315 3.856 4.170 0.001 0.000 0.241 175 I C 2.583 178.597 176.117 -0.171 0.000 1.070 175 I CA 1.698 62.917 61.300 -0.135 0.000 1.327 175 I CB -1.407 36.614 38.000 0.035 0.000 1.034 175 I HN 0.231 nan 8.210 nan 0.000 0.405 176 R N 0.187 120.632 120.500 -0.091 0.000 2.096 176 R HA -0.198 4.143 4.340 0.001 0.000 0.235 176 R C 2.247 178.466 176.300 -0.134 0.000 1.127 176 R CA 1.474 57.520 56.100 -0.090 0.000 0.968 176 R CB -0.272 29.998 30.300 -0.050 0.000 0.861 176 R HN 0.444 nan 8.270 nan 0.000 0.440 177 E N 0.130 120.237 120.200 -0.156 0.000 2.051 177 E HA -0.169 4.182 4.350 0.001 0.000 0.192 177 E C 1.832 178.294 176.600 -0.230 0.000 0.991 177 E CA 1.299 57.600 56.400 -0.165 0.000 0.799 177 E CB 0.151 29.779 29.700 -0.119 0.000 0.748 177 E HN 0.093 nan 8.360 nan 0.000 0.449 178 V N 2.082 121.781 119.914 -0.358 0.000 2.252 178 V HA -0.314 3.806 4.120 0.001 0.000 0.249 178 V C 2.066 178.036 176.094 -0.206 0.000 1.056 178 V CA 2.098 64.190 62.300 -0.347 0.000 1.022 178 V CB -0.633 30.874 31.823 -0.527 0.000 0.641 178 V HN 0.352 nan 8.190 nan 0.000 0.445 179 N N 0.261 118.855 118.700 -0.177 0.000 2.188 179 N HA -0.083 4.658 4.740 0.001 0.000 0.184 179 N C 1.828 177.301 175.510 -0.062 0.000 1.018 179 N CA 1.548 54.544 53.050 -0.090 0.000 0.858 179 N CB -0.474 37.971 38.487 -0.069 0.000 0.989 179 N HN 0.508 nan 8.380 nan 0.000 0.426 180 A N 0.946 123.673 122.820 -0.154 0.000 1.930 180 A HA -0.026 4.295 4.320 0.001 0.000 0.217 180 A C 2.225 179.519 177.584 -0.483 0.000 1.175 180 A CA 1.047 52.894 52.037 -0.317 0.000 0.627 180 A CB -0.341 18.454 19.000 -0.342 0.000 0.815 180 A HN 0.182 nan 8.150 nan 0.000 0.443 181 M N -1.798 117.584 119.600 -0.364 0.000 2.349 181 M HA -0.054 4.426 4.480 0.001 0.000 0.266 181 M C 2.118 178.281 176.300 -0.228 0.000 1.076 181 M CA 1.109 56.161 55.300 -0.412 0.000 1.126 181 M CB -0.518 31.882 32.600 -0.332 0.000 1.392 181 M HN 0.677 nan 8.290 nan 0.000 0.440 182 H N 0.797 119.751 119.070 -0.193 0.000 2.390 182 H HA -0.160 4.396 4.556 0.001 0.000 0.298 182 H C 1.898 177.193 175.328 -0.055 0.000 1.106 182 H CA 2.124 58.107 56.048 -0.108 0.000 1.297 182 H CB 0.242 29.959 29.762 -0.075 0.000 1.375 182 H HN 0.389 nan 8.280 nan 0.000 0.509 183 S N 1.416 117.044 115.700 -0.120 0.000 2.368 183 S HA -0.062 4.409 4.470 0.001 0.000 0.224 183 S C 1.324 175.911 174.600 -0.021 0.000 1.029 183 S CA 0.430 58.590 58.200 -0.066 0.000 0.988 183 S CB -0.578 62.724 63.200 0.170 0.000 0.838 183 S HN 0.274 nan 8.310 nan 0.000 0.462 184 L N 2.988 124.176 121.223 -0.060 0.000 2.562 184 L HA 0.290 4.631 4.340 0.001 0.000 0.271 184 L C -0.129 176.687 176.870 -0.090 0.000 1.167 184 L CA -0.009 54.823 54.840 -0.014 0.000 0.917 184 L CB -0.258 41.638 42.059 -0.272 0.000 1.187 184 L HN 0.116 nan 8.230 nan 0.000 0.482 185 D N 2.462 122.832 120.400 -0.050 0.000 2.513 185 D HA 0.172 4.812 4.640 0.001 0.000 0.295 185 D C -0.764 175.350 176.300 -0.310 0.000 1.202 185 D CA -0.207 53.717 54.000 -0.127 0.000 0.849 185 D CB 0.306 41.099 40.800 -0.011 0.000 1.116 185 D HN 0.395 nan 8.370 nan 0.000 0.502 186 H N 1.198 119.939 119.070 -0.548 0.000 2.690 186 H HA 0.287 4.843 4.556 0.001 0.000 0.368 186 H C 1.030 176.193 175.328 -0.274 0.000 1.150 186 H CA -0.499 55.211 56.048 -0.563 0.000 1.174 186 H CB 1.767 30.951 29.762 -0.964 0.000 1.684 186 H HN 0.257 nan 8.280 nan 0.000 0.538 187 R N 2.104 122.342 120.500 -0.437 0.000 2.237 187 R HA 0.016 4.357 4.340 0.001 0.000 0.219 187 R C -0.280 176.029 176.300 0.016 0.000 1.080 187 R CA 1.116 57.111 56.100 -0.176 0.000 0.995 187 R CB 0.143 30.321 30.300 -0.203 0.000 0.875 187 R HN 0.330 nan 8.270 nan 0.000 0.462 188 N N 0.586 119.441 118.700 0.257 0.000 2.214 188 N HA 0.180 4.920 4.740 0.001 0.000 0.214 188 N C -0.610 174.960 175.510 0.101 0.000 1.132 188 N CA 0.130 53.282 53.050 0.170 0.000 0.856 188 N CB 0.821 39.416 38.487 0.180 0.000 1.020 188 N HN 0.193 nan 8.380 nan 0.000 0.509 189 L N 1.264 122.539 121.223 0.086 0.000 2.362 189 L HA 0.466 4.807 4.340 0.001 0.000 0.275 189 L C 0.050 176.956 176.870 0.061 0.000 0.998 189 L CA -0.843 54.066 54.840 0.116 0.000 0.820 189 L CB 2.241 44.318 42.059 0.030 0.000 1.270 189 L HN -0.170 nan 8.230 nan 0.000 0.415 190 I N 3.346 124.005 120.570 0.149 0.000 2.668 190 I HA 0.015 4.186 4.170 0.001 0.000 0.285 190 I C 0.659 176.741 176.117 -0.059 0.000 1.168 190 I CA 0.354 61.678 61.300 0.039 0.000 1.424 190 I CB 0.597 38.637 38.000 0.066 0.000 1.377 190 I HN 0.715 nan 8.210 nan 0.000 0.560 191 R N 6.021 126.396 120.500 -0.209 0.000 2.428 191 R HA 0.543 4.884 4.340 0.001 0.000 0.294 191 R C -0.785 175.281 176.300 -0.390 0.000 1.000 191 R CA -0.854 55.064 56.100 -0.303 0.000 0.960 191 R CB 1.122 31.240 30.300 -0.303 0.000 1.076 191 R HN 0.374 nan 8.270 nan 0.000 0.475 192 L N 3.885 124.935 121.223 -0.289 0.000 2.360 192 L HA 0.141 4.482 4.340 0.001 0.000 0.276 192 L C -0.334 176.426 176.870 -0.184 0.000 1.121 192 L CA 0.118 54.821 54.840 -0.228 0.000 0.845 192 L CB 0.371 42.343 42.059 -0.145 0.000 1.143 192 L HN 0.707 nan 8.230 nan 0.000 0.452 193 Y N 3.957 124.184 120.300 -0.122 0.000 2.262 193 Y HA 0.474 5.024 4.550 0.000 0.000 0.295 193 Y C 1.469 177.231 175.900 -0.230 0.000 1.121 193 Y CA 0.160 58.168 58.100 -0.154 0.000 1.144 193 Y CB -0.290 38.007 38.460 -0.272 0.000 1.043 193 Y HN 0.680 nan 8.280 nan 0.000 0.528 194 G N -1.456 107.253 108.800 -0.152 0.000 2.435 194 G HA2 0.448 4.408 3.960 0.001 0.000 0.296 194 G HA3 0.448 4.408 3.960 0.001 0.000 0.296 194 G C -1.994 172.822 174.900 -0.139 0.000 1.240 194 G CA -0.260 44.753 45.100 -0.145 0.000 0.872 194 G HN -0.127 nan 8.290 nan 0.000 0.480 195 V N -0.496 119.367 119.914 -0.086 0.000 2.891 195 V HA 0.580 4.700 4.120 0.001 0.000 0.304 195 V C -0.942 175.167 176.094 0.026 0.000 1.171 195 V CA -0.592 61.705 62.300 -0.005 0.000 0.943 195 V CB 2.048 33.886 31.823 0.026 0.000 1.037 195 V HN 0.831 nan 8.190 nan 0.000 0.427 196 V N 7.157 127.103 119.914 0.053 0.000 2.383 196 V HA 0.328 4.448 4.120 0.001 0.000 0.275 196 V C 0.483 176.612 176.094 0.058 0.000 1.036 196 V CA -0.201 62.124 62.300 0.041 0.000 0.889 196 V CB 1.332 33.164 31.823 0.016 0.000 0.985 196 V HN 0.741 nan 8.190 nan 0.000 0.459 197 L N 3.882 125.132 121.223 0.046 0.000 2.513 197 L HA 0.152 4.493 4.340 0.001 0.000 0.222 197 L C 1.589 178.454 176.870 -0.008 0.000 1.096 197 L CA 0.861 55.722 54.840 0.034 0.000 0.857 197 L CB -0.217 41.873 42.059 0.052 0.000 1.026 197 L HN 0.881 nan 8.230 nan 0.000 0.469 198 T N -0.524 114.027 114.554 -0.005 0.000 2.919 198 T HA 0.266 4.616 4.350 0.001 0.000 0.302 198 T C -2.418 172.259 174.700 -0.038 0.000 1.031 198 T CA -1.482 60.609 62.100 -0.015 0.000 1.127 198 T CB 0.507 69.373 68.868 -0.002 0.000 0.952 198 T HN -0.005 nan 8.240 nan 0.000 0.540 199 P HA 0.262 nan 4.420 nan 0.000 0.271 199 P C -2.420 174.853 177.300 -0.045 0.000 1.216 199 P CA -1.223 61.841 63.100 -0.061 0.000 0.776 199 P CB -0.406 31.263 31.700 -0.053 0.000 0.881 200 P HA 0.316 nan 4.420 nan 0.000 0.285 200 P C 0.128 177.368 177.300 -0.099 0.000 1.259 200 P CA -0.306 62.746 63.100 -0.081 0.000 0.794 200 P CB 0.685 32.346 31.700 -0.064 0.000 0.940 201 M N 2.024 121.516 119.600 -0.179 0.000 2.232 201 M HA 0.192 4.672 4.480 0.001 0.000 0.321 201 M C 0.540 176.766 176.300 -0.123 0.000 1.101 201 M CA 0.689 55.857 55.300 -0.219 0.000 1.181 201 M CB 0.214 32.495 32.600 -0.532 0.000 1.432 201 M HN 0.273 nan 8.290 nan 0.000 0.457 202 K N 1.368 121.773 120.400 0.009 0.000 2.502 202 K HA 0.603 4.923 4.320 0.001 0.000 0.257 202 K C -1.439 175.276 176.600 0.192 0.000 0.938 202 K CA -0.489 55.850 56.287 0.087 0.000 0.819 202 K CB 2.573 35.090 32.500 0.028 0.000 1.333 202 K HN 0.596 nan 8.250 nan 0.000 0.434 203 M N 2.529 122.224 119.600 0.159 0.000 2.167 203 M HA 0.340 4.820 4.480 0.001 0.000 0.333 203 M C -1.100 175.195 176.300 -0.008 0.000 1.030 203 M CA -1.011 54.333 55.300 0.074 0.000 0.963 203 M CB 1.878 34.518 32.600 0.067 0.000 1.589 203 M HN 0.201 nan 8.290 nan 0.000 0.431 204 V N 3.181 123.047 119.914 -0.079 0.000 2.328 204 V HA 0.478 4.598 4.120 0.001 0.000 0.278 204 V C 0.258 176.295 176.094 -0.096 0.000 1.021 204 V CA -0.416 61.811 62.300 -0.122 0.000 0.838 204 V CB 1.314 32.946 31.823 -0.318 0.000 0.999 204 V HN 0.951 nan 8.190 nan 0.000 0.447 205 T N 0.960 115.477 114.554 -0.062 0.000 2.926 205 T HA 0.577 4.928 4.350 0.001 0.000 0.289 205 T C -0.182 174.445 174.700 -0.122 0.000 1.054 205 T CA -0.774 61.231 62.100 -0.157 0.000 1.015 205 T CB 1.885 70.672 68.868 -0.135 0.000 1.167 205 T HN 0.753 nan 8.240 nan 0.000 0.526 206 E N 0.678 120.629 120.200 -0.415 0.000 2.442 206 E HA 0.118 4.469 4.350 0.001 0.000 0.262 206 E C -0.930 175.661 176.600 -0.015 0.000 1.004 206 E CA -0.673 55.641 56.400 -0.144 0.000 0.928 206 E CB 0.462 29.995 29.700 -0.279 0.000 0.937 206 E HN 0.568 nan 8.360 nan 0.000 0.446 207 L N 3.928 125.195 121.223 0.072 0.000 2.276 207 L HA 0.385 4.725 4.340 0.001 0.000 0.286 207 L C -0.579 176.304 176.870 0.020 0.000 1.061 207 L CA -0.024 54.839 54.840 0.038 0.000 0.807 207 L CB 1.030 43.127 42.059 0.064 0.000 1.177 207 L HN 0.632 nan 8.230 nan 0.000 0.429 208 A N 7.035 129.849 122.820 -0.010 0.000 2.376 208 A HA 0.508 4.828 4.320 0.001 0.000 0.298 208 A C -1.759 175.826 177.584 0.001 0.000 1.271 208 A CA -1.081 50.950 52.037 -0.010 0.000 0.926 208 A CB -0.193 18.786 19.000 -0.036 0.000 1.141 208 A HN 0.777 nan 8.150 nan 0.000 0.539 209 P HA -0.104 nan 4.420 nan 0.000 0.220 209 P C 1.056 178.371 177.300 0.025 0.000 1.148 209 P CA 0.684 63.799 63.100 0.025 0.000 0.803 209 P CB 0.220 31.939 31.700 0.032 0.000 0.782 210 L N -2.287 118.950 121.223 0.024 0.000 2.492 210 L HA 0.256 4.597 4.340 0.001 0.000 0.223 210 L C 1.408 178.298 176.870 0.034 0.000 1.132 210 L CA 1.203 56.066 54.840 0.039 0.000 0.850 210 L CB -1.172 40.919 42.059 0.053 0.000 0.966 210 L HN 0.094 nan 8.230 nan 0.000 0.454 211 G N -1.170 107.635 108.800 0.008 0.000 2.568 211 G HA2 -0.261 3.699 3.960 0.001 0.000 0.222 211 G HA3 -0.261 3.699 3.960 0.001 0.000 0.222 211 G C -0.166 174.721 174.900 -0.021 0.000 1.321 211 G CA -0.199 44.898 45.100 -0.005 0.000 0.893 211 G HN 0.350 nan 8.290 nan 0.000 0.569 212 S N -0.353 115.336 115.700 -0.019 0.000 2.516 212 S HA 0.303 4.773 4.470 0.001 0.000 0.282 212 S C 1.567 176.147 174.600 -0.033 0.000 1.286 212 S CA 0.498 58.677 58.200 -0.035 0.000 1.066 212 S CB 0.982 64.172 63.200 -0.016 0.000 0.884 212 S HN 1.879 nan 8.310 nan 0.000 0.491 213 L N 6.189 127.368 121.223 -0.074 0.000 2.072 213 L HA 0.107 4.448 4.340 0.001 0.000 0.205 213 L C 1.940 178.738 176.870 -0.121 0.000 1.079 213 L CA 1.661 56.434 54.840 -0.112 0.000 0.752 213 L CB -1.126 40.823 42.059 -0.183 0.000 0.906 213 L HN 0.794 nan 8.230 nan 0.000 0.436 214 L N 0.029 121.205 121.223 -0.078 0.000 2.012 214 L HA -0.236 4.104 4.340 0.001 0.000 0.210 214 L C 2.063 178.906 176.870 -0.044 0.000 1.073 214 L CA 2.079 56.889 54.840 -0.051 0.000 0.748 214 L CB -1.159 40.899 42.059 -0.001 0.000 0.891 214 L HN 0.339 nan 8.230 nan 0.000 0.431 215 D N -0.636 119.750 120.400 -0.023 0.000 2.149 215 D HA -0.184 4.456 4.640 0.001 0.000 0.198 215 D C 2.344 178.627 176.300 -0.029 0.000 0.990 215 D CA 1.295 55.286 54.000 -0.015 0.000 0.839 215 D CB -0.143 40.659 40.800 0.003 0.000 0.948 215 D HN 0.394 nan 8.370 nan 0.000 0.460 216 R N -0.071 120.426 120.500 -0.006 0.000 2.090 216 R HA 0.054 4.394 4.340 0.001 0.000 0.228 216 R C 2.543 178.854 176.300 0.019 0.000 1.110 216 R CA 0.407 56.563 56.100 0.095 0.000 0.973 216 R CB -0.261 30.198 30.300 0.265 0.000 0.869 216 R HN 0.199 nan 8.270 nan 0.000 0.440 217 L N 0.174 121.260 121.223 -0.228 0.000 2.042 217 L HA -0.211 4.130 4.340 0.001 0.000 0.210 217 L C 2.541 179.395 176.870 -0.027 0.000 1.076 217 L CA 1.550 56.250 54.840 -0.233 0.000 0.749 217 L CB -0.362 41.565 42.059 -0.219 0.000 0.893 217 L HN 0.137 nan 8.230 nan 0.000 0.432 218 R N 0.116 120.593 120.500 -0.039 0.000 2.073 218 R HA -0.157 4.183 4.340 0.001 0.000 0.234 218 R C 2.361 178.617 176.300 -0.074 0.000 1.134 218 R CA 1.470 57.553 56.100 -0.029 0.000 0.952 218 R CB -0.186 30.101 30.300 -0.022 0.000 0.850 218 R HN 0.317 nan 8.270 nan 0.000 0.433 219 K N -0.785 119.517 120.400 -0.164 0.000 2.026 219 K HA -0.128 4.192 4.320 0.001 0.000 0.208 219 K C 1.167 177.628 176.600 -0.231 0.000 1.048 219 K CA 1.481 57.573 56.287 -0.327 0.000 0.929 219 K CB -0.058 31.988 32.500 -0.757 0.000 0.713 219 K HN 0.423 nan 8.250 nan 0.000 0.439 220 H N 0.085 119.201 119.070 0.076 0.000 2.528 220 H HA 0.162 4.719 4.556 0.001 0.000 0.282 220 H C 0.768 176.158 175.328 0.103 0.000 1.097 220 H CA -0.465 55.642 56.048 0.098 0.000 1.121 220 H CB 0.534 30.411 29.762 0.191 0.000 1.590 220 H HN 0.178 nan 8.280 nan 0.000 0.553 221 Q N 0.433 120.250 119.800 0.028 0.000 2.293 221 Q HA -0.345 3.995 4.340 0.001 0.000 0.223 221 Q C 2.444 178.235 176.000 -0.348 0.000 1.087 221 Q CA 2.098 57.645 55.803 -0.426 0.000 0.966 221 Q CB -0.852 27.459 28.738 -0.712 0.000 1.076 221 Q HN 0.672 nan 8.270 nan 0.000 0.488 222 G N -0.362 108.314 108.800 -0.207 0.000 2.440 222 G HA2 -0.326 3.635 3.960 0.001 0.000 0.218 222 G HA3 -0.326 3.635 3.960 0.001 0.000 0.218 222 G C 0.990 175.904 174.900 0.023 0.000 1.154 222 G CA 1.168 46.212 45.100 -0.094 0.000 0.767 222 G HN 0.544 nan 8.290 nan 0.000 0.552 223 H N -0.726 118.292 119.070 -0.087 0.000 2.496 223 H HA -0.078 4.479 4.556 0.001 0.000 0.296 223 H C 0.078 175.167 175.328 -0.397 0.000 1.107 223 H CA 0.512 56.391 56.048 -0.282 0.000 1.263 223 H CB -0.071 29.422 29.762 -0.447 0.000 1.369 223 H HN 0.327 nan 8.280 nan 0.000 0.541 224 F N 1.375 121.353 119.950 0.047 0.000 2.309 224 F HA 0.242 4.769 4.527 0.000 0.000 0.366 224 F C -0.150 175.662 175.800 0.020 0.000 1.104 224 F CA -0.413 57.605 58.000 0.029 0.000 1.179 224 F CB 0.398 39.488 39.000 0.150 0.000 1.437 224 F HN -0.109 nan 8.300 nan 0.000 0.528 225 L N 2.979 124.217 121.223 0.025 0.000 2.439 225 L HA 0.204 4.544 4.340 0.001 0.000 0.261 225 L C 1.488 178.361 176.870 0.006 0.000 1.153 225 L CA -0.560 54.291 54.840 0.018 0.000 0.808 225 L CB 0.840 42.871 42.059 -0.046 0.000 1.126 225 L HN 0.590 nan 8.230 nan 0.000 0.460 226 L N 1.446 122.694 121.223 0.041 0.000 2.129 226 L HA -0.189 4.151 4.340 0.001 0.000 0.212 226 L C 2.334 179.233 176.870 0.048 0.000 1.087 226 L CA 1.644 56.524 54.840 0.066 0.000 0.757 226 L CB -0.757 41.390 42.059 0.147 0.000 0.896 226 L HN 0.955 nan 8.230 nan 0.000 0.434 227 G N -1.000 107.803 108.800 0.005 0.000 2.404 227 G HA2 -0.215 3.746 3.960 0.001 0.000 0.215 227 G HA3 -0.215 3.746 3.960 0.001 0.000 0.215 227 G C 1.581 176.433 174.900 -0.082 0.000 1.174 227 G CA 1.161 46.253 45.100 -0.014 0.000 0.780 227 G HN 0.305 nan 8.290 nan 0.000 0.537 228 T N 1.629 116.082 114.554 -0.169 0.000 2.684 228 T HA -0.064 4.286 4.350 0.001 0.000 0.267 228 T C 2.424 176.784 174.700 -0.566 0.000 1.036 228 T CA 1.017 62.889 62.100 -0.380 0.000 1.148 228 T CB -0.246 68.397 68.868 -0.375 0.000 0.863 228 T HN 0.141 nan 8.240 nan 0.000 0.436 229 L N 0.908 121.924 121.223 -0.346 0.000 2.083 229 L HA -0.092 4.248 4.340 0.001 0.000 0.209 229 L C 2.845 179.699 176.870 -0.026 0.000 1.083 229 L CA 0.956 55.604 54.840 -0.320 0.000 0.752 229 L CB -0.653 40.983 42.059 -0.705 0.000 0.899 229 L HN 0.246 nan 8.230 nan 0.000 0.433 230 S N -0.297 115.465 115.700 0.105 0.000 2.382 230 S HA -0.141 4.330 4.470 0.001 0.000 0.228 230 S C 2.031 176.727 174.600 0.161 0.000 1.027 230 S CA 1.109 59.440 58.200 0.218 0.000 0.991 230 S CB -0.181 63.126 63.200 0.178 0.000 0.823 230 S HN 0.399 nan 8.310 nan 0.000 0.469 231 R N 0.025 120.570 120.500 0.076 0.000 2.062 231 R HA -0.032 4.309 4.340 0.001 0.000 0.231 231 R C 2.107 178.562 176.300 0.258 0.000 1.136 231 R CA 1.328 57.501 56.100 0.121 0.000 0.948 231 R CB -0.543 29.789 30.300 0.055 0.000 0.845 231 R HN 0.347 nan 8.270 nan 0.000 0.430 232 Y N 1.080 121.441 120.300 0.103 0.000 2.102 232 Y HA -0.253 4.297 4.550 0.001 0.000 0.280 232 Y C 2.587 178.562 175.900 0.125 0.000 1.178 232 Y CA 0.809 58.965 58.100 0.094 0.000 1.146 232 Y CB -1.216 37.279 38.460 0.059 0.000 0.968 232 Y HN 0.142 nan 8.280 nan 0.000 0.504 233 A N -0.245 122.773 122.820 0.330 0.000 1.883 233 A HA -0.150 4.171 4.320 0.001 0.000 0.217 233 A C 2.623 180.425 177.584 0.363 0.000 1.186 233 A CA 2.088 54.319 52.037 0.324 0.000 0.624 233 A CB -1.242 17.957 19.000 0.332 0.000 0.822 233 A HN 0.243 nan 8.150 nan 0.000 0.444 234 V N -0.032 120.050 119.914 0.281 0.000 2.287 234 V HA -0.362 3.758 4.120 0.001 0.000 0.248 234 V C 2.695 178.914 176.094 0.209 0.000 1.053 234 V CA 2.461 64.897 62.300 0.227 0.000 1.027 234 V CB -0.925 31.000 31.823 0.170 0.000 0.646 234 V HN 0.673 nan 8.190 nan 0.000 0.447 235 Q N -0.773 119.152 119.800 0.209 0.000 2.124 235 Q HA -0.170 4.170 4.340 0.001 0.000 0.202 235 Q C 2.255 178.349 176.000 0.156 0.000 0.977 235 Q CA 1.815 57.723 55.803 0.175 0.000 0.850 235 Q CB -0.279 28.559 28.738 0.167 0.000 0.901 235 Q HN 0.585 nan 8.270 nan 0.000 0.429 236 V N 0.755 120.795 119.914 0.209 0.000 2.358 236 V HA -0.252 3.868 4.120 0.001 0.000 0.246 236 V C 2.264 178.472 176.094 0.188 0.000 1.047 236 V CA 1.703 64.133 62.300 0.217 0.000 1.035 236 V CB -1.028 30.976 31.823 0.302 0.000 0.658 236 V HN 0.390 nan 8.190 nan 0.000 0.452 237 A N -0.384 122.588 122.820 0.253 0.000 1.940 237 A HA -0.279 4.041 4.320 0.001 0.000 0.219 237 A C 2.196 179.750 177.584 -0.050 0.000 1.176 237 A CA 2.109 54.143 52.037 -0.005 0.000 0.631 237 A CB -0.476 18.537 19.000 0.022 0.000 0.814 237 A HN 0.616 nan 8.150 nan 0.000 0.446 238 E N -0.844 119.367 120.200 0.019 0.000 2.047 238 E HA -0.066 4.284 4.350 0.001 0.000 0.191 238 E C 2.200 178.656 176.600 -0.241 0.000 0.987 238 E CA 0.791 57.189 56.400 -0.005 0.000 0.799 238 E CB -0.387 29.397 29.700 0.139 0.000 0.752 238 E HN 0.589 nan 8.360 nan 0.000 0.449 239 G N 1.051 109.700 108.800 -0.252 0.000 2.491 239 G HA2 -0.279 3.682 3.960 0.001 0.000 0.218 239 G HA3 -0.279 3.682 3.960 0.001 0.000 0.218 239 G C 1.461 176.192 174.900 -0.283 0.000 1.180 239 G CA 0.976 45.855 45.100 -0.369 0.000 0.774 239 G HN 0.102 nan 8.290 nan 0.000 0.562 240 M N 1.093 120.486 119.600 -0.344 0.000 2.229 240 M HA 0.029 4.510 4.480 0.001 0.000 0.264 240 M C 2.803 178.788 176.300 -0.526 0.000 1.063 240 M CA 1.147 56.071 55.300 -0.628 0.000 1.114 240 M CB -1.561 30.184 32.600 -1.425 0.000 1.387 240 M HN 0.286 nan 8.290 nan 0.000 0.420 241 G N -1.418 107.206 108.800 -0.293 0.000 2.422 241 G HA2 -0.259 3.701 3.960 0.001 0.000 0.218 241 G HA3 -0.259 3.701 3.960 0.001 0.000 0.218 241 G C 1.522 176.411 174.900 -0.018 0.000 1.140 241 G CA 0.384 45.454 45.100 -0.050 0.000 0.775 241 G HN 0.448 nan 8.290 nan 0.000 0.545 242 Y N 1.101 121.291 120.300 -0.183 0.000 2.163 242 Y HA 0.038 4.588 4.550 0.001 0.000 0.288 242 Y C 2.557 178.444 175.900 -0.021 0.000 1.136 242 Y CA 1.158 59.189 58.100 -0.115 0.000 1.147 242 Y CB -0.199 38.112 38.460 -0.247 0.000 0.987 242 Y HN 0.091 nan 8.280 nan 0.000 0.509 243 L N 0.268 121.603 121.223 0.186 0.000 2.042 243 L HA -0.247 4.093 4.340 0.001 0.000 0.210 243 L C 2.549 179.521 176.870 0.170 0.000 1.076 243 L CA 2.090 57.084 54.840 0.256 0.000 0.749 243 L CB -0.682 41.540 42.059 0.271 0.000 0.893 243 L HN 0.328 nan 8.230 nan 0.000 0.432 244 E N 0.261 120.501 120.200 0.066 0.000 2.077 244 E HA -0.236 4.114 4.350 0.001 0.000 0.193 244 E C 2.306 178.802 176.600 -0.173 0.000 0.989 244 E CA 1.495 57.852 56.400 -0.071 0.000 0.800 244 E CB 0.044 29.700 29.700 -0.074 0.000 0.746 244 E HN 0.491 nan 8.360 nan 0.000 0.452 245 S N 0.502 116.115 115.700 -0.145 0.000 2.383 245 S HA -0.160 4.310 4.470 0.001 0.000 0.229 245 S C 1.780 176.256 174.600 -0.206 0.000 1.030 245 S CA 1.101 59.196 58.200 -0.174 0.000 1.002 245 S CB -0.259 62.832 63.200 -0.183 0.000 0.829 245 S HN 0.179 nan 8.310 nan 0.000 0.467 246 K N 0.753 121.004 120.400 -0.248 0.000 2.525 246 K HA 0.170 4.491 4.320 0.001 0.000 0.192 246 K C 0.104 176.476 176.600 -0.380 0.000 1.029 246 K CA 0.205 56.300 56.287 -0.321 0.000 1.029 246 K CB -0.065 32.239 32.500 -0.326 0.000 0.814 246 K HN 0.413 nan 8.250 nan 0.000 0.503 247 R N -0.565 119.844 120.500 -0.150 0.000 3.774 247 R HA -0.146 4.194 4.340 0.001 0.000 0.320 247 R C -0.871 175.424 176.300 -0.009 0.000 1.175 247 R CA 0.427 56.538 56.100 0.019 0.000 0.849 247 R CB -2.304 27.949 30.300 -0.077 0.000 1.365 247 R HN -0.000 nan 8.270 nan 0.000 0.502 248 F N 1.674 121.734 119.950 0.183 0.000 2.394 248 F HA 0.424 4.951 4.527 0.001 0.000 0.340 248 F C 1.334 177.244 175.800 0.183 0.000 1.105 248 F CA -1.331 56.740 58.000 0.119 0.000 1.124 248 F CB 0.825 39.871 39.000 0.077 0.000 1.145 248 F HN 0.029 nan 8.300 nan 0.000 0.505 249 I N 1.130 121.876 120.570 0.292 0.000 2.362 249 I HA 0.332 4.502 4.170 0.001 0.000 0.289 249 I C 0.925 177.180 176.117 0.231 0.000 0.994 249 I CA -0.577 60.861 61.300 0.230 0.000 1.158 249 I CB 1.467 39.525 38.000 0.096 0.000 1.315 249 I HN 0.644 nan 8.210 nan 0.000 0.451 250 H N 7.444 126.618 119.070 0.172 0.000 2.326 250 H HA -0.013 4.544 4.556 0.001 0.000 0.301 250 H C 0.877 176.220 175.328 0.025 0.000 1.081 250 H CA 2.200 58.313 56.048 0.108 0.000 1.334 250 H CB 0.384 30.212 29.762 0.110 0.000 1.385 250 H HN 0.844 nan 8.280 nan 0.000 0.504 251 R N -0.782 119.868 120.500 0.250 0.000 3.840 251 R HA -0.173 4.168 4.340 0.001 0.000 0.464 251 R C -0.437 175.895 176.300 0.053 0.000 0.986 251 R CA 1.182 57.279 56.100 -0.004 0.000 1.305 251 R CB -1.626 28.416 30.300 -0.430 0.000 1.950 251 R HN 0.351 nan 8.270 nan 0.000 0.526 252 D N 0.219 120.801 120.400 0.304 0.000 3.007 252 D HA 0.177 4.817 4.640 0.001 0.000 0.363 252 D C -1.130 175.281 176.300 0.186 0.000 1.474 252 D CA -0.353 53.758 54.000 0.184 0.000 0.767 252 D CB 0.406 41.227 40.800 0.034 0.000 1.227 252 D HN 0.072 nan 8.370 nan 0.000 0.471 253 L N 1.385 122.693 121.223 0.142 0.000 2.305 253 L HA 0.781 5.121 4.340 0.001 0.000 0.281 253 L C -0.658 176.239 176.870 0.046 0.000 1.085 253 L CA 0.134 54.934 54.840 -0.067 0.000 0.813 253 L CB 0.989 42.995 42.059 -0.089 0.000 1.157 253 L HN 0.148 nan 8.230 nan 0.000 0.436 254 A N 3.703 126.495 122.820 -0.045 0.000 2.605 254 A HA 0.671 4.991 4.320 0.001 0.000 0.294 254 A C 0.389 177.985 177.584 0.022 0.000 1.062 254 A CA -0.133 51.883 52.037 -0.035 0.000 0.682 254 A CB 0.650 19.339 19.000 -0.519 0.000 1.278 254 A HN 1.052 nan 8.150 nan 0.000 0.410 255 A N 0.936 123.845 122.820 0.148 0.000 2.024 255 A HA -0.153 4.168 4.320 0.001 0.000 0.220 255 A C 1.933 179.519 177.584 0.004 0.000 1.164 255 A CA 1.976 54.057 52.037 0.073 0.000 0.643 255 A CB -0.635 18.434 19.000 0.115 0.000 0.806 255 A HN 1.118 nan 8.150 nan 0.000 0.451 256 R N -0.201 120.297 120.500 -0.004 0.000 2.200 256 R HA -0.125 4.215 4.340 0.001 0.000 0.234 256 R C 0.927 177.183 176.300 -0.073 0.000 1.127 256 R CA 1.797 57.879 56.100 -0.031 0.000 0.989 256 R CB -0.748 29.531 30.300 -0.035 0.000 0.869 256 R HN 0.483 nan 8.270 nan 0.000 0.459 257 N N 0.041 118.677 118.700 -0.106 0.000 2.515 257 N HA 0.042 4.783 4.740 0.001 0.000 0.185 257 N C -0.743 174.668 175.510 -0.164 0.000 1.109 257 N CA 0.344 53.300 53.050 -0.157 0.000 0.903 257 N CB 0.201 38.570 38.487 -0.197 0.000 0.969 257 N HN 0.036 nan 8.380 nan 0.000 0.450 258 L N 1.291 122.439 121.223 -0.125 0.000 2.290 258 L HA 0.385 4.725 4.340 0.001 0.000 0.284 258 L C -0.284 176.508 176.870 -0.131 0.000 1.078 258 L CA -0.183 54.581 54.840 -0.127 0.000 0.815 258 L CB 0.475 42.467 42.059 -0.112 0.000 1.162 258 L HN 0.062 nan 8.230 nan 0.000 0.435 259 L N 4.496 125.639 121.223 -0.132 0.000 2.346 259 L HA 0.517 4.858 4.340 0.001 0.000 0.276 259 L C -0.502 176.297 176.870 -0.119 0.000 1.006 259 L CA -0.579 54.192 54.840 -0.115 0.000 0.817 259 L CB 2.051 44.046 42.059 -0.107 0.000 1.272 259 L HN 0.341 nan 8.230 nan 0.000 0.421 260 L N 2.523 123.689 121.223 -0.095 0.000 2.260 260 L HA 0.357 4.698 4.340 0.001 0.000 0.289 260 L C 1.040 177.891 176.870 -0.031 0.000 1.057 260 L CA -0.125 54.666 54.840 -0.081 0.000 0.811 260 L CB 1.670 43.706 42.059 -0.037 0.000 1.184 260 L HN 0.879 nan 8.230 nan 0.000 0.429 261 A N 2.848 125.652 122.820 -0.026 0.000 1.898 261 A HA 0.033 4.353 4.320 0.001 0.000 0.214 261 A C 1.038 178.634 177.584 0.020 0.000 1.183 261 A CA 1.592 53.629 52.037 0.001 0.000 0.622 261 A CB -0.055 18.947 19.000 0.003 0.000 0.824 261 A HN 0.706 nan 8.150 nan 0.000 0.444 262 T N -6.042 108.529 114.554 0.028 0.000 2.696 262 T HA 0.523 4.873 4.350 0.001 0.000 0.291 262 T C 0.384 175.135 174.700 0.085 0.000 1.095 262 T CA -0.576 61.555 62.100 0.051 0.000 1.026 262 T CB 1.117 70.014 68.868 0.049 0.000 1.390 262 T HN -0.060 nan 8.240 nan 0.000 0.513 263 R N 0.428 120.991 120.500 0.106 0.000 2.200 263 R HA 0.057 4.397 4.340 0.001 0.000 0.234 263 R C 0.925 177.376 176.300 0.252 0.000 1.127 263 R CA 1.563 57.762 56.100 0.165 0.000 0.989 263 R CB -0.628 29.720 30.300 0.079 0.000 0.869 263 R HN 0.628 nan 8.270 nan 0.000 0.459 264 D N -1.540 118.967 120.400 0.180 0.000 2.379 264 D HA 0.122 4.762 4.640 0.001 0.000 0.208 264 D C -0.547 175.872 176.300 0.198 0.000 1.065 264 D CA 0.080 54.199 54.000 0.199 0.000 0.848 264 D CB 0.463 41.325 40.800 0.105 0.000 0.949 264 D HN -0.010 nan 8.370 nan 0.000 0.509 265 L N 0.856 122.151 121.223 0.121 0.000 2.438 265 L HA 0.434 4.774 4.340 0.001 0.000 0.270 265 L C -1.369 175.474 176.870 -0.045 0.000 0.972 265 L CA -0.753 54.119 54.840 0.053 0.000 0.831 265 L CB 2.119 44.201 42.059 0.039 0.000 1.273 265 L HN -0.336 nan 8.230 nan 0.000 0.405 266 V N 4.673 124.542 119.914 -0.074 0.000 2.581 266 V HA 0.604 4.725 4.120 0.001 0.000 0.303 266 V C -0.310 175.751 176.094 -0.055 0.000 1.041 266 V CA -0.737 61.477 62.300 -0.143 0.000 0.907 266 V CB 1.891 33.588 31.823 -0.210 0.000 0.994 266 V HN 0.705 nan 8.190 nan 0.000 0.442 267 K N 4.142 124.502 120.400 -0.067 0.000 2.427 267 K HA 0.636 4.956 4.320 0.001 0.000 0.252 267 K C -1.256 175.306 176.600 -0.063 0.000 0.931 267 K CA -0.687 55.580 56.287 -0.034 0.000 0.793 267 K CB 2.689 35.173 32.500 -0.027 0.000 1.211 267 K HN 0.495 nan 8.250 nan 0.000 0.426 268 I N 1.797 122.342 120.570 -0.042 0.000 2.395 268 I HA 0.273 4.443 4.170 0.001 0.000 0.289 268 I C 0.801 176.789 176.117 -0.214 0.000 1.023 268 I CA -0.094 61.127 61.300 -0.133 0.000 1.350 268 I CB 1.261 39.187 38.000 -0.123 0.000 1.409 268 I HN 0.705 nan 8.210 nan 0.000 0.507 269 G N 2.735 111.319 108.800 -0.361 0.000 3.175 269 G HA2 0.355 4.315 3.960 0.001 0.000 0.255 269 G HA3 0.355 4.315 3.960 0.001 0.000 0.255 269 G C -0.803 173.695 174.900 -0.670 0.000 1.352 269 G CA -0.397 44.430 45.100 -0.454 0.000 1.037 269 G HN 0.638 nan 8.290 nan 0.000 0.556 270 D N -1.503 118.621 120.400 -0.461 0.000 3.617 270 D HA -0.176 4.465 4.640 0.001 0.000 0.226 270 D C -0.374 175.655 176.300 -0.451 0.000 1.125 270 D CA 0.366 54.175 54.000 -0.318 0.000 1.083 270 D CB -0.971 39.715 40.800 -0.190 0.000 0.833 270 D HN 0.234 nan 8.370 nan 0.000 0.399 271 F N 0.550 120.397 119.950 -0.171 0.000 2.730 271 F HA 0.365 4.893 4.527 0.001 0.000 0.295 271 F C 2.198 177.816 175.800 -0.304 0.000 1.143 271 F CA 0.023 57.827 58.000 -0.328 0.000 1.367 271 F CB 0.641 39.474 39.000 -0.279 0.000 0.970 271 F HN 0.351 nan 8.300 nan 0.000 0.514 272 G N -0.195 108.535 108.800 -0.117 0.000 2.471 272 G HA2 -0.149 3.812 3.960 0.001 0.000 0.219 272 G HA3 -0.149 3.812 3.960 0.001 0.000 0.219 272 G C 1.328 176.162 174.900 -0.110 0.000 1.125 272 G CA 0.707 45.761 45.100 -0.077 0.000 0.775 272 G HN 0.247 nan 8.290 nan 0.000 0.548 273 L N -0.350 120.762 121.223 -0.187 0.000 2.693 273 L HA 0.488 4.829 4.340 0.001 0.000 0.235 273 L C 1.080 177.830 176.870 -0.201 0.000 1.127 273 L CA -0.445 54.284 54.840 -0.184 0.000 0.914 273 L CB -0.089 41.847 42.059 -0.206 0.000 1.193 273 L HN 0.201 nan 8.230 nan 0.000 0.502 274 M N 0.769 120.235 119.600 -0.224 0.000 2.252 274 M HA 0.185 4.665 4.480 0.001 0.000 0.333 274 M C -0.383 175.856 176.300 -0.102 0.000 1.111 274 M CA 0.780 55.978 55.300 -0.170 0.000 1.140 274 M CB 0.234 32.720 32.600 -0.191 0.000 1.538 274 M HN 0.028 nan 8.290 nan 0.000 0.448 275 R N 2.905 123.398 120.500 -0.011 0.000 2.698 275 R HA 0.567 4.908 4.340 0.001 0.000 0.275 275 R C -1.379 175.039 176.300 0.197 0.000 1.001 275 R CA -0.828 55.273 56.100 0.001 0.000 0.896 275 R CB 1.657 31.839 30.300 -0.197 0.000 1.218 275 R HN 0.820 nan 8.270 nan 0.000 0.462 276 A N 3.065 126.002 122.820 0.196 0.000 2.401 276 A HA 0.376 4.696 4.320 0.001 0.000 0.259 276 A C 0.292 177.836 177.584 -0.066 0.000 1.103 276 A CA -0.422 51.636 52.037 0.035 0.000 0.789 276 A CB 0.289 19.231 19.000 -0.096 0.000 1.035 276 A HN 0.618 nan 8.150 nan 0.000 0.491 277 L N 3.759 124.935 121.223 -0.077 0.000 2.410 277 L HA 0.186 4.526 4.340 0.001 0.000 0.273 277 L C -1.764 175.073 176.870 -0.056 0.000 1.144 277 L CA -1.512 53.295 54.840 -0.056 0.000 0.863 277 L CB 0.609 42.639 42.059 -0.049 0.000 1.140 277 L HN 0.514 nan 8.230 nan 0.000 0.463 278 P HA -0.080 nan 4.420 nan 0.000 0.266 278 P C 0.294 177.582 177.300 -0.020 0.000 1.193 278 P CA -0.179 62.910 63.100 -0.018 0.000 0.770 278 P CB 0.498 32.211 31.700 0.021 0.000 0.836 279 Q N 1.737 121.523 119.800 -0.024 0.000 2.096 279 Q HA -0.169 4.172 4.340 0.001 0.000 0.204 279 Q C 0.893 176.885 176.000 -0.014 0.000 0.982 279 Q CA 1.729 57.517 55.803 -0.025 0.000 0.850 279 Q CB -0.364 28.358 28.738 -0.025 0.000 0.901 279 Q HN 0.432 nan 8.270 nan 0.000 0.422 280 N N 0.937 119.635 118.700 -0.003 0.000 2.314 280 N HA 0.004 4.744 4.740 0.001 0.000 0.200 280 N C -0.761 174.751 175.510 0.003 0.000 1.135 280 N CA 0.177 53.228 53.050 0.002 0.000 0.835 280 N CB 0.481 38.973 38.487 0.009 0.000 0.989 280 N HN 0.105 nan 8.380 nan 0.000 0.478 281 D N -0.331 120.069 120.400 -0.001 0.000 2.732 281 D HA 0.142 4.783 4.640 0.001 0.000 0.229 281 D C -0.064 176.208 176.300 -0.047 0.000 1.152 281 D CA -0.448 53.550 54.000 -0.004 0.000 0.854 281 D CB 1.681 42.511 40.800 0.050 0.000 1.590 281 D HN -0.011 nan 8.370 nan 0.000 0.468 282 D N -0.337 119.968 120.400 -0.158 0.000 2.454 282 D HA 0.040 4.680 4.640 0.001 0.000 0.214 282 D C 0.049 176.198 176.300 -0.251 0.000 1.088 282 D CA 0.500 54.370 54.000 -0.217 0.000 0.855 282 D CB -0.067 40.581 40.800 -0.253 0.000 1.025 282 D HN 0.380 nan 8.370 nan 0.000 0.502 283 H N -1.338 117.773 119.070 0.070 0.000 2.615 283 H HA 0.612 5.168 4.556 0.001 0.000 0.346 283 H C -1.366 174.071 175.328 0.182 0.000 1.200 283 H CA -0.946 55.158 56.048 0.093 0.000 1.264 283 H CB 1.120 30.913 29.762 0.052 0.000 1.699 283 H HN -0.038 nan 8.280 nan 0.000 0.567 284 Y N -0.108 120.320 120.300 0.213 0.000 2.524 284 Y HA 0.492 5.042 4.550 0.000 0.000 0.347 284 Y C -1.627 174.384 175.900 0.184 0.000 1.005 284 Y CA -1.239 56.958 58.100 0.161 0.000 1.025 284 Y CB 1.616 40.145 38.460 0.114 0.000 1.275 284 Y HN 0.479 nan 8.280 nan 0.000 0.460 285 V N 7.341 126.706 119.914 -0.916 0.000 2.311 285 V HA 0.269 4.389 4.120 0.001 0.000 0.275 285 V C 0.324 175.967 176.094 -0.752 0.000 1.022 285 V CA -0.688 61.257 62.300 -0.592 0.000 0.830 285 V CB 0.835 32.453 31.823 -0.341 0.000 1.012 285 V HN 0.919 nan 8.190 nan 0.000 0.452 286 M N 4.223 123.690 119.600 -0.222 0.000 2.250 286 M HA 0.176 4.656 4.480 0.001 0.000 0.325 286 M C 0.288 176.541 176.300 -0.079 0.000 1.084 286 M CA -0.089 55.191 55.300 -0.034 0.000 1.161 286 M CB 0.518 33.215 32.600 0.163 0.000 1.481 286 M HN 0.600 nan 8.290 nan 0.000 0.449 287 Q N 3.009 122.759 119.800 -0.085 0.000 2.352 287 Q HA 0.015 4.356 4.340 0.001 0.000 0.260 287 Q C 0.637 176.502 176.000 -0.226 0.000 0.976 287 Q CA -0.138 55.572 55.803 -0.155 0.000 0.881 287 Q CB 0.111 28.706 28.738 -0.239 0.000 1.235 287 Q HN 0.644 nan 8.270 nan 0.000 0.419 288 E N 1.979 122.121 120.200 -0.096 0.000 2.478 288 E HA -0.197 4.153 4.350 0.001 0.000 0.198 288 E C 0.681 177.272 176.600 -0.014 0.000 1.046 288 E CA 1.091 57.469 56.400 -0.036 0.000 0.870 288 E CB -0.486 29.224 29.700 0.017 0.000 0.818 288 E HN 0.808 nan 8.360 nan 0.000 0.527 289 H N -0.937 118.145 119.070 0.019 0.000 2.524 289 H HA 0.380 4.937 4.556 0.001 0.000 0.280 289 H C 1.388 176.717 175.328 0.002 0.000 1.018 289 H CA -0.236 55.818 56.048 0.011 0.000 1.165 289 H CB 0.071 29.840 29.762 0.011 0.000 1.411 289 H HN -0.028 nan 8.280 nan 0.000 0.569 290 R N 0.695 121.067 120.500 -0.212 0.000 2.290 290 R HA 0.052 4.392 4.340 0.001 0.000 0.197 290 R C 0.149 176.399 176.300 -0.083 0.000 0.913 290 R CA -0.151 55.858 56.100 -0.151 0.000 1.040 290 R CB 0.302 30.473 30.300 -0.215 0.000 0.992 290 R HN 0.077 nan 8.270 nan 0.000 0.500 291 K N 2.035 122.389 120.400 -0.077 0.000 4.040 291 K HA -0.126 4.195 4.320 0.001 0.000 0.279 291 K C -0.605 175.894 176.600 -0.168 0.000 0.890 291 K CA 0.395 56.608 56.287 -0.124 0.000 0.782 291 K CB -1.331 31.116 32.500 -0.088 0.000 1.613 291 K HN 0.113 nan 8.250 nan 0.000 0.440 292 V N 0.264 120.090 119.914 -0.147 0.000 2.834 292 V HA 0.348 4.469 4.120 0.001 0.000 0.301 292 V C -1.781 174.200 176.094 -0.188 0.000 1.066 292 V CA -1.768 60.478 62.300 -0.090 0.000 1.052 292 V CB 0.566 32.453 31.823 0.106 0.000 1.021 292 V HN 0.315 nan 8.190 nan 0.000 0.480 293 P HA 0.216 nan 4.420 nan 0.000 0.268 293 P C 0.241 177.723 177.300 0.304 0.000 1.282 293 P CA -0.067 63.077 63.100 0.075 0.000 0.880 293 P CB -0.017 31.711 31.700 0.048 0.000 0.971 294 F N 2.690 122.804 119.950 0.274 0.000 2.048 294 F HA -0.319 4.209 4.527 0.000 0.000 0.296 294 F C 2.381 178.326 175.800 0.242 0.000 1.109 294 F CA 2.185 60.300 58.000 0.192 0.000 1.214 294 F CB -1.738 37.332 39.000 0.117 0.000 0.963 294 F HN 0.300 nan 8.300 nan 0.000 0.491 295 A N -1.622 121.535 122.820 0.560 0.000 2.216 295 A HA -0.144 4.177 4.320 0.001 0.000 0.214 295 A C 1.872 179.601 177.584 0.240 0.000 1.160 295 A CA 0.989 53.240 52.037 0.357 0.000 0.725 295 A CB -0.964 18.108 19.000 0.120 0.000 0.784 295 A HN 0.637 nan 8.150 nan 0.000 0.472 296 W N -1.766 119.735 121.300 0.334 0.000 2.993 296 W HA 0.168 4.829 4.660 0.000 0.000 0.290 296 W C 0.042 176.828 176.519 0.445 0.000 1.203 296 W CA -0.800 56.770 57.345 0.375 0.000 1.582 296 W CB -0.204 29.437 29.460 0.302 0.000 1.033 296 W HN 0.042 nan 8.180 nan 0.000 0.594 297 C N 1.907 121.494 119.300 0.480 0.000 2.644 297 C HA 0.522 4.982 4.460 0.001 0.000 0.417 297 C C 1.237 176.027 174.990 -0.332 0.000 1.304 297 C CA -0.546 58.583 59.018 0.186 0.000 2.035 297 C CB -0.052 27.764 27.740 0.127 0.000 2.673 297 C HN 0.205 nan 8.230 nan 0.000 0.602 298 A N 5.504 127.934 122.820 -0.651 0.000 2.466 298 A HA 0.285 4.605 4.320 0.001 0.000 0.238 298 A C -1.133 175.906 177.584 -0.908 0.000 1.074 298 A CA -0.507 50.743 52.037 -1.311 0.000 0.774 298 A CB -0.274 18.348 19.000 -0.631 0.000 1.015 298 A HN 0.724 nan 8.150 nan 0.000 0.498 299 P HA -0.170 nan 4.420 nan 0.000 0.215 299 P C 0.806 177.862 177.300 -0.407 0.000 1.153 299 P CA 1.780 64.542 63.100 -0.563 0.000 0.853 299 P CB 0.051 31.453 31.700 -0.497 0.000 0.788 300 E N -0.461 119.493 120.200 -0.410 0.000 2.118 300 E HA -0.130 4.220 4.350 0.001 0.000 0.195 300 E C 2.005 178.389 176.600 -0.360 0.000 0.992 300 E CA 1.524 57.731 56.400 -0.320 0.000 0.804 300 E CB -1.205 28.329 29.700 -0.277 0.000 0.741 300 E HN 0.212 nan 8.360 nan 0.000 0.458 301 S N 0.283 115.699 115.700 -0.474 0.000 2.406 301 S HA -0.029 4.441 4.470 0.001 0.000 0.228 301 S C 1.675 176.036 174.600 -0.398 0.000 1.020 301 S CA 0.422 58.221 58.200 -0.668 0.000 0.965 301 S CB -0.115 62.529 63.200 -0.926 0.000 0.798 301 S HN 0.071 nan 8.310 nan 0.000 0.488 302 L N 1.516 122.575 121.223 -0.274 0.000 2.072 302 L HA 0.138 4.478 4.340 0.001 0.000 0.205 302 L C 2.118 178.924 176.870 -0.106 0.000 1.079 302 L CA 1.720 56.489 54.840 -0.118 0.000 0.752 302 L CB -0.527 41.457 42.059 -0.126 0.000 0.906 302 L HN 0.085 nan 8.230 nan 0.000 0.436 303 K N -1.346 118.959 120.400 -0.158 0.000 1.991 303 K HA -0.042 4.279 4.320 0.001 0.000 0.207 303 K C 1.384 177.917 176.600 -0.112 0.000 1.045 303 K CA 1.731 57.944 56.287 -0.124 0.000 0.937 303 K CB 0.010 32.429 32.500 -0.135 0.000 0.720 303 K HN 0.456 nan 8.250 nan 0.000 0.438 304 T N -2.734 111.730 114.554 -0.149 0.000 3.170 304 T HA 0.285 4.635 4.350 0.001 0.000 0.288 304 T C -0.277 174.332 174.700 -0.152 0.000 0.992 304 T CA -0.556 61.463 62.100 -0.135 0.000 0.909 304 T CB 0.102 68.884 68.868 -0.143 0.000 1.133 304 T HN 0.212 nan 8.240 nan 0.000 0.530 305 R N 0.463 120.852 120.500 -0.185 0.000 3.651 305 R HA -0.112 4.228 4.340 0.001 0.000 0.292 305 R C -0.793 175.389 176.300 -0.196 0.000 1.161 305 R CA 0.856 56.859 56.100 -0.162 0.000 0.787 305 R CB -2.945 27.341 30.300 -0.023 0.000 1.249 305 R HN 0.454 nan 8.270 nan 0.000 0.476 306 T N 1.144 115.504 114.554 -0.324 0.000 2.743 306 T HA 0.522 4.872 4.350 0.001 0.000 0.293 306 T C -0.095 174.393 174.700 -0.354 0.000 0.945 306 T CA 0.082 62.047 62.100 -0.226 0.000 1.030 306 T CB 0.406 69.136 68.868 -0.231 0.000 0.912 306 T HN 0.087 nan 8.240 nan 0.000 0.483 307 F N 1.676 121.657 119.950 0.051 0.000 2.538 307 F HA 0.714 5.241 4.527 0.001 0.000 0.325 307 F C 0.749 176.627 175.800 0.131 0.000 1.066 307 F CA -0.648 57.414 58.000 0.103 0.000 0.946 307 F CB 2.115 41.195 39.000 0.133 0.000 1.199 307 F HN 0.645 nan 8.300 nan 0.000 0.473 308 S N -0.832 115.050 115.700 0.303 0.000 2.661 308 S HA 0.303 4.773 4.470 0.001 0.000 0.268 308 S C 0.070 174.764 174.600 0.157 0.000 1.162 308 S CA -0.852 57.438 58.200 0.151 0.000 0.817 308 S CB 1.087 64.381 63.200 0.156 0.000 1.141 308 S HN 0.636 nan 8.310 nan 0.000 0.477 309 H N 0.577 119.782 119.070 0.224 0.000 2.390 309 H HA -0.032 4.525 4.556 0.001 0.000 0.298 309 H C 2.315 177.764 175.328 0.203 0.000 1.106 309 H CA 2.110 58.309 56.048 0.252 0.000 1.297 309 H CB -0.654 29.219 29.762 0.185 0.000 1.375 309 H HN 0.771 nan 8.280 nan 0.000 0.509 310 A N 0.799 123.770 122.820 0.250 0.000 1.968 310 A HA -0.122 4.198 4.320 0.001 0.000 0.217 310 A C 2.677 180.403 177.584 0.237 0.000 1.169 310 A CA 1.377 53.519 52.037 0.175 0.000 0.638 310 A CB -0.402 18.679 19.000 0.135 0.000 0.812 310 A HN 0.525 nan 8.150 nan 0.000 0.446 311 S N 0.287 116.138 115.700 0.252 0.000 2.383 311 S HA -0.174 4.297 4.470 0.001 0.000 0.227 311 S C 1.404 176.272 174.600 0.447 0.000 1.026 311 S CA 1.368 59.740 58.200 0.287 0.000 0.981 311 S CB -0.543 62.773 63.200 0.193 0.000 0.818 311 S HN 0.430 nan 8.310 nan 0.000 0.472 312 D N 1.613 122.297 120.400 0.473 0.000 2.182 312 D HA -0.047 4.594 4.640 0.001 0.000 0.201 312 D C 1.932 178.620 176.300 0.647 0.000 0.986 312 D CA 1.543 55.893 54.000 0.583 0.000 0.847 312 D CB -0.672 40.527 40.800 0.664 0.000 0.942 312 D HN 0.479 nan 8.370 nan 0.000 0.467 313 T N -0.200 114.578 114.554 0.374 0.000 2.851 313 T HA -0.124 4.226 4.350 0.001 0.000 0.262 313 T C 1.617 176.537 174.700 0.367 0.000 1.043 313 T CA 0.474 62.643 62.100 0.115 0.000 1.140 313 T CB -0.172 68.555 68.868 -0.235 0.000 0.872 313 T HN 0.334 nan 8.240 nan 0.000 0.446 314 W N 1.915 123.378 121.300 0.272 0.000 2.318 314 W HA -0.160 4.500 4.660 0.000 0.000 0.313 314 W C 1.802 178.623 176.519 0.503 0.000 1.221 314 W CA 1.346 58.932 57.345 0.402 0.000 1.266 314 W CB -0.554 29.096 29.460 0.318 0.000 1.150 314 W HN 0.292 nan 8.180 nan 0.000 0.496 315 M N -0.924 119.142 119.600 0.777 0.000 2.254 315 M HA -0.176 4.305 4.480 0.001 0.000 0.265 315 M C 2.161 178.810 176.300 0.581 0.000 1.066 315 M CA 1.560 57.283 55.300 0.707 0.000 1.123 315 M CB -0.863 32.110 32.600 0.622 0.000 1.388 315 M HN -0.073 nan 8.290 nan 0.000 0.425 316 F N 0.884 121.082 119.950 0.413 0.000 2.146 316 F HA 0.006 4.534 4.527 0.001 0.000 0.298 316 F C 2.135 178.077 175.800 0.236 0.000 1.096 316 F CA 1.623 59.827 58.000 0.340 0.000 1.275 316 F CB -0.730 38.549 39.000 0.466 0.000 1.008 316 F HN 0.067 nan 8.300 nan 0.000 0.480 317 G N 0.510 109.470 108.800 0.268 0.000 2.529 317 G HA2 -0.291 3.670 3.960 0.001 0.000 0.219 317 G HA3 -0.291 3.670 3.960 0.001 0.000 0.219 317 G C 1.685 176.721 174.900 0.227 0.000 1.177 317 G CA 1.645 46.700 45.100 -0.076 0.000 0.773 317 G HN 0.349 nan 8.290 nan 0.000 0.573 318 V N 0.776 120.981 119.914 0.484 0.000 2.407 318 V HA -0.169 3.951 4.120 0.001 0.000 0.248 318 V C 3.104 179.416 176.094 0.364 0.000 1.055 318 V CA 2.266 64.811 62.300 0.407 0.000 1.049 318 V CB -1.013 30.920 31.823 0.183 0.000 0.662 318 V HN 0.392 nan 8.190 nan 0.000 0.455 319 T N 0.447 115.184 114.554 0.304 0.000 2.684 319 T HA -0.186 4.164 4.350 0.001 0.000 0.267 319 T C 1.921 176.671 174.700 0.083 0.000 1.036 319 T CA 1.594 63.819 62.100 0.209 0.000 1.148 319 T CB -0.366 68.555 68.868 0.089 0.000 0.863 319 T HN 0.217 nan 8.240 nan 0.000 0.436 320 L N -0.213 120.964 121.223 -0.077 0.000 2.043 320 L HA -0.049 4.292 4.340 0.001 0.000 0.212 320 L C 2.056 179.036 176.870 0.183 0.000 1.075 320 L CA 1.611 56.428 54.840 -0.038 0.000 0.752 320 L CB -0.759 41.163 42.059 -0.228 0.000 0.891 320 L HN 0.471 nan 8.230 nan 0.000 0.432 321 W N 0.568 121.901 121.300 0.055 0.000 2.358 321 W HA -0.191 4.469 4.660 0.000 0.000 0.303 321 W C 2.416 178.966 176.519 0.052 0.000 1.208 321 W CA 1.910 59.314 57.345 0.098 0.000 1.274 321 W CB -0.062 29.506 29.460 0.180 0.000 1.138 321 W HN 0.198 nan 8.180 nan 0.000 0.515 322 E N -0.210 120.135 120.200 0.243 0.000 2.070 322 E HA -0.317 4.033 4.350 0.001 0.000 0.197 322 E C 2.185 178.718 176.600 -0.111 0.000 1.004 322 E CA 2.161 58.602 56.400 0.069 0.000 0.805 322 E CB -0.606 29.233 29.700 0.231 0.000 0.744 322 E HN 0.392 nan 8.360 nan 0.000 0.451 323 M N -0.300 119.262 119.600 -0.064 0.000 2.080 323 M HA -0.153 4.328 4.480 0.001 0.000 0.260 323 M C 1.862 177.855 176.300 -0.511 0.000 1.068 323 M CA 1.520 56.693 55.300 -0.212 0.000 1.109 323 M CB -0.299 32.226 32.600 -0.126 0.000 1.342 323 M HN 0.057 nan 8.290 nan 0.000 0.405 324 F N 0.153 119.841 119.950 -0.437 0.000 2.748 324 F HA -0.039 4.489 4.527 0.001 0.000 0.299 324 F C 2.381 177.723 175.800 -0.762 0.000 1.154 324 F CA 1.089 58.739 58.000 -0.583 0.000 1.446 324 F CB -0.502 38.287 39.000 -0.352 0.000 1.112 324 F HN 0.237 nan 8.300 nan 0.000 0.584 325 T N -5.092 109.083 114.554 -0.632 0.000 3.069 325 T HA 0.040 4.390 4.350 0.001 0.000 0.252 325 T C 0.042 174.555 174.700 -0.313 0.000 1.053 325 T CA -0.132 61.629 62.100 -0.564 0.000 0.964 325 T CB -0.797 67.543 68.868 -0.880 0.000 1.005 325 T HN 0.228 nan 8.240 nan 0.000 0.532 326 Y N 1.128 121.293 120.300 -0.225 0.000 3.689 326 Y HA -0.079 4.472 4.550 0.000 0.000 0.221 326 Y C 1.419 177.232 175.900 -0.144 0.000 1.247 326 Y CA 0.681 58.675 58.100 -0.177 0.000 1.671 326 Y CB -2.285 36.102 38.460 -0.122 0.000 1.521 326 Y HN 0.724 nan 8.280 nan 0.000 0.632 327 G N -0.916 107.839 108.800 -0.075 0.000 2.131 327 G HA2 -0.239 3.722 3.960 0.001 0.000 0.201 327 G HA3 -0.239 3.722 3.960 0.001 0.000 0.201 327 G C 0.162 175.073 174.900 0.018 0.000 1.000 327 G CA -0.072 45.021 45.100 -0.010 0.000 0.680 327 G HN 0.521 nan 8.290 nan 0.000 0.514 328 Q N -0.177 119.587 119.800 -0.059 0.000 2.524 328 Q HA 0.318 4.658 4.340 0.001 0.000 0.246 328 Q C 0.299 176.406 176.000 0.178 0.000 1.063 328 Q CA 0.284 56.093 55.803 0.010 0.000 0.945 328 Q CB 0.819 29.488 28.738 -0.115 0.000 1.292 328 Q HN 0.535 nan 8.270 nan 0.000 0.518 329 E N 2.486 122.809 120.200 0.205 0.000 2.146 329 E HA 0.218 4.568 4.350 0.001 0.000 0.282 329 E C -2.259 174.408 176.600 0.112 0.000 0.989 329 E CA -2.247 54.264 56.400 0.184 0.000 0.799 329 E CB 0.854 30.652 29.700 0.163 0.000 1.088 329 E HN 0.248 nan 8.360 nan 0.000 0.397 330 P HA -0.038 nan 4.420 nan 0.000 0.276 330 P C -0.902 176.128 177.300 -0.451 0.000 1.230 330 P CA 0.062 62.742 63.100 -0.698 0.000 0.776 330 P CB 0.118 31.213 31.700 -1.009 0.000 0.888 331 W N 0.593 121.695 121.300 -0.331 0.000 5.121 331 W HA -0.204 4.456 4.660 0.000 0.000 0.372 331 W C 0.612 177.082 176.519 -0.082 0.000 1.394 331 W CA -0.328 56.901 57.345 -0.193 0.000 0.885 331 W CB -2.360 26.983 29.460 -0.193 0.000 2.520 331 W HN 0.366 nan 8.180 nan 0.000 1.455 332 I N 1.460 122.088 120.570 0.097 0.000 2.828 332 I HA 0.201 4.371 4.170 0.001 0.000 0.292 332 I C 1.540 177.727 176.117 0.116 0.000 1.206 332 I CA 2.257 63.623 61.300 0.110 0.000 1.420 332 I CB 0.174 38.231 38.000 0.095 0.000 1.368 332 I HN 0.459 nan 8.210 nan 0.000 0.556 333 G N 5.411 114.279 108.800 0.115 0.000 2.217 333 G HA2 -0.230 3.731 3.960 0.001 0.000 0.246 333 G HA3 -0.230 3.731 3.960 0.001 0.000 0.246 333 G C -0.196 174.749 174.900 0.074 0.000 0.990 333 G CA -0.164 44.989 45.100 0.089 0.000 0.627 333 G HN 0.478 nan 8.290 nan 0.000 0.522 334 L N 1.994 123.270 121.223 0.088 0.000 2.334 334 L HA 0.566 4.906 4.340 0.001 0.000 0.277 334 L C 0.747 177.620 176.870 0.004 0.000 1.075 334 L CA -0.752 54.106 54.840 0.031 0.000 0.804 334 L CB 1.113 43.186 42.059 0.024 0.000 1.174 334 L HN 0.560 nan 8.230 nan 0.000 0.438 335 N N 0.575 119.233 118.700 -0.070 0.000 2.405 335 N HA 0.286 5.026 4.740 0.001 0.000 0.269 335 N C 1.075 176.366 175.510 -0.366 0.000 1.249 335 N CA -0.063 52.901 53.050 -0.144 0.000 0.974 335 N CB 0.035 38.441 38.487 -0.136 0.000 1.204 335 N HN 0.545 nan 8.380 nan 0.000 0.565 336 G N -0.803 107.499 108.800 -0.829 0.000 2.442 336 G HA2 -0.267 3.693 3.960 0.001 0.000 0.219 336 G HA3 -0.267 3.693 3.960 0.001 0.000 0.219 336 G C 1.198 175.685 174.900 -0.688 0.000 1.141 336 G CA 1.016 45.267 45.100 -1.414 0.000 0.763 336 G HN 0.550 nan 8.290 nan 0.000 0.554 337 S N 0.206 115.624 115.700 -0.470 0.000 2.368 337 S HA -0.102 4.368 4.470 0.001 0.000 0.224 337 S C 2.367 176.832 174.600 -0.224 0.000 1.029 337 S CA 1.318 59.352 58.200 -0.278 0.000 0.988 337 S CB -0.224 62.853 63.200 -0.205 0.000 0.838 337 S HN 0.534 nan 8.310 nan 0.000 0.462 338 Q N 0.335 119.995 119.800 -0.233 0.000 2.119 338 Q HA 0.029 4.369 4.340 0.001 0.000 0.201 338 Q C 2.037 177.869 176.000 -0.280 0.000 0.972 338 Q CA 1.045 56.731 55.803 -0.196 0.000 0.847 338 Q CB -0.261 28.379 28.738 -0.163 0.000 0.903 338 Q HN 0.514 nan 8.270 nan 0.000 0.433 339 I N 0.058 120.395 120.570 -0.389 0.000 2.202 339 I HA -0.252 3.919 4.170 0.001 0.000 0.242 339 I C 2.155 177.956 176.117 -0.526 0.000 1.091 339 I CA 0.514 61.431 61.300 -0.638 0.000 1.368 339 I CB -0.153 37.499 38.000 -0.580 0.000 1.058 339 I HN 0.225 nan 8.210 nan 0.000 0.410 340 L N 0.388 121.407 121.223 -0.341 0.000 2.012 340 L HA -0.297 4.043 4.340 0.001 0.000 0.210 340 L C 2.664 179.412 176.870 -0.203 0.000 1.073 340 L CA 2.051 56.742 54.840 -0.249 0.000 0.748 340 L CB -1.054 40.892 42.059 -0.189 0.000 0.891 340 L HN 0.315 nan 8.230 nan 0.000 0.431 341 H N -0.054 118.873 119.070 -0.240 0.000 2.387 341 H HA -0.158 4.399 4.556 0.001 0.000 0.299 341 H C 2.098 177.312 175.328 -0.191 0.000 1.090 341 H CA 1.954 57.892 56.048 -0.184 0.000 1.332 341 H CB 0.304 29.970 29.762 -0.159 0.000 1.386 341 H HN 0.407 nan 8.280 nan 0.000 0.516 342 K N 0.314 120.579 120.400 -0.225 0.000 2.026 342 K HA -0.115 4.206 4.320 0.001 0.000 0.208 342 K C 2.433 178.877 176.600 -0.261 0.000 1.048 342 K CA 1.865 57.983 56.287 -0.281 0.000 0.929 342 K CB -0.072 32.160 32.500 -0.447 0.000 0.713 342 K HN 0.450 nan 8.250 nan 0.000 0.439 343 I N -2.038 118.360 120.570 -0.288 0.000 2.716 343 I HA -0.039 4.131 4.170 0.001 0.000 0.259 343 I C 1.666 177.769 176.117 -0.025 0.000 1.172 343 I CA 1.410 62.646 61.300 -0.106 0.000 1.478 343 I CB 0.019 37.986 38.000 -0.054 0.000 1.104 343 I HN -0.059 nan 8.210 nan 0.000 0.439 344 D N 1.002 121.337 120.400 -0.108 0.000 2.369 344 D HA -0.028 4.612 4.640 0.001 0.000 0.231 344 D C 2.058 178.271 176.300 -0.144 0.000 0.967 344 D CA 0.991 54.964 54.000 -0.045 0.000 0.905 344 D CB 0.353 41.111 40.800 -0.071 0.000 1.044 344 D HN 0.042 nan 8.370 nan 0.000 0.487 345 K N 0.038 120.269 120.400 -0.281 0.000 2.166 345 K HA 0.190 4.510 4.320 0.001 0.000 0.201 345 K C 1.541 177.955 176.600 -0.310 0.000 1.052 345 K CA 0.763 56.830 56.287 -0.367 0.000 0.969 345 K CB 0.298 32.371 32.500 -0.713 0.000 0.761 345 K HN 0.088 nan 8.250 nan 0.000 0.459 346 E N -1.189 118.832 120.200 -0.298 0.000 2.452 346 E HA 0.142 4.493 4.350 0.001 0.000 0.197 346 E C 0.471 177.026 176.600 -0.075 0.000 1.022 346 E CA 0.404 56.710 56.400 -0.157 0.000 0.890 346 E CB 0.679 30.308 29.700 -0.118 0.000 0.918 346 E HN 0.355 nan 8.360 nan 0.000 0.496 347 G N 2.654 111.416 108.800 -0.062 0.000 2.179 347 G HA2 -0.356 3.605 3.960 0.001 0.000 0.257 347 G HA3 -0.356 3.605 3.960 0.001 0.000 0.257 347 G C -0.016 174.918 174.900 0.057 0.000 1.010 347 G CA 0.606 45.714 45.100 0.013 0.000 0.736 347 G HN 0.340 nan 8.290 nan 0.000 0.513 348 E N 0.042 120.270 120.200 0.047 0.000 2.373 348 E HA 0.452 4.802 4.350 0.001 0.000 0.267 348 E C 0.591 177.306 176.600 0.191 0.000 1.032 348 E CA -0.404 56.066 56.400 0.117 0.000 0.889 348 E CB 0.379 30.157 29.700 0.130 0.000 0.984 348 E HN 0.226 nan 8.360 nan 0.000 0.425 349 R N 2.653 123.256 120.500 0.172 0.000 2.854 349 R HA 0.391 4.731 4.340 0.001 0.000 0.271 349 R C -0.602 175.601 176.300 -0.161 0.000 0.994 349 R CA -1.037 55.081 56.100 0.029 0.000 0.945 349 R CB 0.720 31.058 30.300 0.064 0.000 1.194 349 R HN 0.553 nan 8.270 nan 0.000 0.476 350 L N 3.772 124.575 121.223 -0.700 0.000 2.525 350 L HA 0.082 4.422 4.340 0.001 0.000 0.278 350 L C -1.520 175.249 176.870 -0.168 0.000 1.218 350 L CA -0.945 53.337 54.840 -0.929 0.000 0.878 350 L CB -0.109 40.864 42.059 -1.808 0.000 1.127 350 L HN 0.249 nan 8.230 nan 0.000 0.492 351 P HA 0.061 nan 4.420 nan 0.000 0.274 351 P C -0.707 176.697 177.300 0.173 0.000 1.246 351 P CA -0.682 62.487 63.100 0.114 0.000 0.795 351 P CB 0.532 32.268 31.700 0.061 0.000 1.006 352 R N 1.989 122.281 120.500 -0.346 0.000 2.480 352 R HA 0.119 4.459 4.340 0.001 0.000 0.303 352 R C -1.856 174.299 176.300 -0.241 0.000 0.985 352 R CA -1.047 54.610 56.100 -0.738 0.000 1.051 352 R CB -0.790 28.817 30.300 -1.156 0.000 0.935 352 R HN 0.360 nan 8.270 nan 0.000 0.410 353 P HA -0.115 nan 4.420 nan 0.000 0.265 353 P C -0.964 176.258 177.300 -0.130 0.000 1.187 353 P CA 0.168 63.150 63.100 -0.196 0.000 0.766 353 P CB 0.493 32.040 31.700 -0.254 0.000 0.820 354 E N 3.052 123.199 120.200 -0.088 0.000 2.529 354 E HA -0.137 4.214 4.350 0.001 0.000 0.259 354 E C -0.109 176.489 176.600 -0.002 0.000 0.966 354 E CA 0.207 56.584 56.400 -0.038 0.000 0.937 354 E CB -0.412 29.281 29.700 -0.011 0.000 0.923 354 E HN 0.407 nan 8.360 nan 0.000 0.468 355 D N 1.160 121.561 120.400 0.002 0.000 2.978 355 D HA -0.242 4.398 4.640 0.001 0.000 0.205 355 D C -0.254 176.076 176.300 0.049 0.000 1.093 355 D CA 1.055 55.076 54.000 0.036 0.000 1.006 355 D CB -2.141 38.706 40.800 0.079 0.000 1.116 355 D HN 0.476 nan 8.370 nan 0.000 0.419 356 C N 2.857 122.163 119.300 0.009 0.000 2.657 356 C HA 0.280 4.740 4.460 0.001 0.000 0.404 356 C C -1.577 173.390 174.990 -0.039 0.000 1.369 356 C CA -1.185 57.829 59.018 -0.006 0.000 1.665 356 C CB -0.263 27.417 27.740 -0.099 0.000 2.453 356 C HN 0.113 nan 8.230 nan 0.000 0.599 357 P HA 0.064 nan 4.420 nan 0.000 0.270 357 P C 0.306 177.585 177.300 -0.035 0.000 1.223 357 P CA 0.274 63.361 63.100 -0.022 0.000 0.785 357 P CB 0.496 32.192 31.700 -0.006 0.000 0.923 358 Q N 1.293 121.087 119.800 -0.010 0.000 2.096 358 Q HA -0.213 4.128 4.340 0.001 0.000 0.204 358 Q C 1.324 177.308 176.000 -0.026 0.000 0.982 358 Q CA 2.012 57.823 55.803 0.013 0.000 0.850 358 Q CB -0.941 27.802 28.738 0.008 0.000 0.901 358 Q HN 0.366 nan 8.270 nan 0.000 0.422 359 D N -0.421 119.947 120.400 -0.052 0.000 2.154 359 D HA -0.201 4.440 4.640 0.001 0.000 0.190 359 D C 1.725 177.945 176.300 -0.134 0.000 1.003 359 D CA 1.571 55.521 54.000 -0.083 0.000 0.849 359 D CB -0.155 40.615 40.800 -0.049 0.000 0.942 359 D HN 0.321 nan 8.370 nan 0.000 0.446 360 I N -0.363 120.105 120.570 -0.171 0.000 2.286 360 I HA -0.222 3.948 4.170 0.001 0.000 0.245 360 I C 2.313 178.267 176.117 -0.272 0.000 1.104 360 I CA 0.644 61.763 61.300 -0.302 0.000 1.397 360 I CB -0.988 36.639 38.000 -0.623 0.000 1.072 360 I HN 0.037 nan 8.210 nan 0.000 0.417 361 Y N 2.922 123.039 120.300 -0.305 0.000 2.224 361 Y HA -0.204 4.347 4.550 0.001 0.000 0.289 361 Y C 2.342 178.094 175.900 -0.247 0.000 1.146 361 Y CA 1.461 59.415 58.100 -0.243 0.000 1.182 361 Y CB -0.463 37.911 38.460 -0.143 0.000 0.983 361 Y HN 0.193 nan 8.280 nan 0.000 0.524 362 N N -0.345 118.177 118.700 -0.296 0.000 2.223 362 N HA -0.150 4.590 4.740 0.001 0.000 0.185 362 N C 1.966 177.210 175.510 -0.443 0.000 1.016 362 N CA 1.416 54.237 53.050 -0.381 0.000 0.863 362 N CB -0.457 37.867 38.487 -0.272 0.000 0.983 362 N HN 0.292 nan 8.380 nan 0.000 0.429 363 V N 1.312 120.995 119.914 -0.385 0.000 2.307 363 V HA -0.175 3.945 4.120 0.001 0.000 0.245 363 V C 2.286 178.111 176.094 -0.448 0.000 1.045 363 V CA 1.256 63.358 62.300 -0.330 0.000 1.024 363 V CB -0.399 31.332 31.823 -0.153 0.000 0.651 363 V HN 0.249 nan 8.190 nan 0.000 0.449 364 M N -0.457 118.780 119.600 -0.606 0.000 2.073 364 M HA -0.206 4.275 4.480 0.001 0.000 0.258 364 M C 2.234 177.666 176.300 -1.446 0.000 1.070 364 M CA 1.905 56.545 55.300 -1.100 0.000 1.103 364 M CB -0.711 31.244 32.600 -1.074 0.000 1.321 364 M HN 0.223 nan 8.290 nan 0.000 0.405 365 V N 0.219 119.514 119.914 -1.032 0.000 2.392 365 V HA -0.293 3.828 4.120 0.001 0.000 0.249 365 V C 2.197 178.049 176.094 -0.404 0.000 1.059 365 V CA 1.868 63.788 62.300 -0.633 0.000 1.051 365 V CB -0.828 30.649 31.823 -0.575 0.000 0.658 365 V HN 0.536 nan 8.190 nan 0.000 0.455 366 Q N -1.386 118.169 119.800 -0.408 0.000 2.167 366 Q HA -0.183 4.158 4.340 0.001 0.000 0.202 366 Q C 2.325 178.197 176.000 -0.214 0.000 0.970 366 Q CA 1.849 57.500 55.803 -0.253 0.000 0.855 366 Q CB -0.345 28.245 28.738 -0.246 0.000 0.911 366 Q HN 0.644 nan 8.270 nan 0.000 0.438 367 C N -0.518 118.554 119.300 -0.381 0.000 2.432 367 C HA -0.095 4.365 4.460 0.001 0.000 0.282 367 C C 1.056 175.951 174.990 -0.159 0.000 1.388 367 C CA 0.076 58.916 59.018 -0.297 0.000 1.777 367 C CB -0.747 26.744 27.740 -0.415 0.000 1.882 367 C HN 0.624 nan 8.230 nan 0.000 0.520 368 W N 0.962 122.095 121.300 -0.279 0.000 3.194 368 W HA 0.540 5.201 4.660 0.001 0.000 0.408 368 W C 0.814 177.347 176.519 0.023 0.000 1.072 368 W CA -1.407 55.686 57.345 -0.421 0.000 1.953 368 W CB -1.285 27.726 29.460 -0.749 0.000 1.091 368 W HN 0.180 nan 8.180 nan 0.000 0.699 369 A N 0.782 123.743 122.820 0.236 0.000 2.540 369 A HA -0.074 4.246 4.320 0.001 0.000 0.239 369 A C 1.656 179.438 177.584 0.330 0.000 1.061 369 A CA 0.374 52.550 52.037 0.232 0.000 0.758 369 A CB 0.054 19.136 19.000 0.135 0.000 0.991 369 A HN 0.447 nan 8.150 nan 0.000 0.502 370 H N 2.676 121.879 119.070 0.222 0.000 2.265 370 H HA -0.133 4.424 4.556 0.001 0.000 0.295 370 H C 0.401 175.803 175.328 0.125 0.000 1.084 370 H CA 2.145 58.302 56.048 0.182 0.000 1.261 370 H CB 0.168 29.988 29.762 0.096 0.000 1.360 370 H HN 0.728 nan 8.280 nan 0.000 0.487 371 K N 1.042 121.532 120.400 0.149 0.000 2.234 371 K HA 0.202 4.523 4.320 0.001 0.000 0.282 371 K C -2.261 174.374 176.600 0.058 0.000 1.039 371 K CA -1.646 54.679 56.287 0.064 0.000 0.928 371 K CB 1.461 34.039 32.500 0.129 0.000 1.039 371 K HN 0.008 nan 8.250 nan 0.000 0.470 372 P HA -0.301 nan 4.420 nan 0.000 0.216 372 P C 0.969 178.313 177.300 0.074 0.000 1.157 372 P CA 1.519 64.657 63.100 0.063 0.000 0.880 372 P CB 0.090 31.827 31.700 0.061 0.000 0.791 373 E N -0.645 119.594 120.200 0.065 0.000 2.338 373 E HA -0.180 4.170 4.350 0.001 0.000 0.197 373 E C 0.892 177.522 176.600 0.050 0.000 1.007 373 E CA 1.184 57.617 56.400 0.055 0.000 0.849 373 E CB -1.133 28.596 29.700 0.049 0.000 0.774 373 E HN 0.274 nan 8.360 nan 0.000 0.506 374 D N 1.034 121.472 120.400 0.062 0.000 2.317 374 D HA 0.009 4.650 4.640 0.001 0.000 0.211 374 D C 0.305 176.636 176.300 0.051 0.000 0.966 374 D CA 0.340 54.376 54.000 0.059 0.000 0.876 374 D CB -0.034 40.810 40.800 0.073 0.000 0.927 374 D HN 0.163 nan 8.370 nan 0.000 0.519 375 R N 1.603 122.137 120.500 0.058 0.000 2.490 375 R HA 0.256 4.596 4.340 0.001 0.000 0.280 375 R C -2.079 174.215 176.300 -0.009 0.000 1.077 375 R CA -1.144 54.977 56.100 0.034 0.000 1.065 375 R CB 0.214 30.555 30.300 0.068 0.000 1.003 375 R HN 0.036 nan 8.270 nan 0.000 0.470 376 P HA -0.019 nan 4.420 nan 0.000 0.274 376 P C -0.106 177.090 177.300 -0.173 0.000 1.231 376 P CA -0.335 62.738 63.100 -0.044 0.000 0.790 376 P CB 0.899 32.630 31.700 0.053 0.000 0.951 377 T N 0.448 114.910 114.554 -0.154 0.000 2.701 377 T HA 0.071 4.422 4.350 0.001 0.000 0.303 377 T C 0.944 175.476 174.700 -0.281 0.000 1.030 377 T CA 0.021 62.001 62.100 -0.201 0.000 1.010 377 T CB -0.197 68.607 68.868 -0.107 0.000 1.007 377 T HN 0.150 nan 8.240 nan 0.000 0.532 378 F N 1.034 120.911 119.950 -0.122 0.000 2.367 378 F HA 0.094 4.621 4.527 0.001 0.000 0.298 378 F C 2.392 178.094 175.800 -0.163 0.000 1.094 378 F CA 0.427 58.318 58.000 -0.181 0.000 1.409 378 F CB -0.573 38.325 39.000 -0.169 0.000 1.064 378 F HN 0.313 nan 8.300 nan 0.000 0.528 379 V N -0.249 119.675 119.914 0.017 0.000 2.307 379 V HA -0.273 3.848 4.120 0.001 0.000 0.245 379 V C 2.578 178.597 176.094 -0.125 0.000 1.045 379 V CA 1.748 64.025 62.300 -0.038 0.000 1.024 379 V CB -1.215 30.581 31.823 -0.044 0.000 0.651 379 V HN 0.324 nan 8.190 nan 0.000 0.449 380 A N -0.231 122.475 122.820 -0.189 0.000 1.902 380 A HA -0.158 4.163 4.320 0.001 0.000 0.217 380 A C 2.147 179.508 177.584 -0.372 0.000 1.181 380 A CA 1.569 53.376 52.037 -0.384 0.000 0.623 380 A CB -0.547 18.256 19.000 -0.328 0.000 0.818 380 A HN 0.375 nan 8.150 nan 0.000 0.443 381 L N -0.277 120.866 121.223 -0.133 0.000 1.989 381 L HA -0.161 4.180 4.340 0.001 0.000 0.211 381 L C 2.618 179.508 176.870 0.032 0.000 1.071 381 L CA 1.835 56.676 54.840 0.002 0.000 0.749 381 L CB -1.289 40.670 42.059 -0.166 0.000 0.890 381 L HN 0.428 nan 8.230 nan 0.000 0.431 382 R N 0.239 120.733 120.500 -0.010 0.000 2.096 382 R HA -0.197 4.144 4.340 0.001 0.000 0.240 382 R C 1.830 178.136 176.300 0.011 0.000 1.139 382 R CA 2.011 58.129 56.100 0.030 0.000 0.952 382 R CB -0.466 29.847 30.300 0.022 0.000 0.854 382 R HN 0.422 nan 8.270 nan 0.000 0.436 383 D N -0.393 119.950 120.400 -0.094 0.000 2.117 383 D HA -0.141 4.500 4.640 0.001 0.000 0.198 383 D C 1.903 178.173 176.300 -0.051 0.000 0.982 383 D CA 0.983 54.907 54.000 -0.126 0.000 0.828 383 D CB -0.437 40.209 40.800 -0.257 0.000 0.967 383 D HN 0.147 nan 8.370 nan 0.000 0.464 384 F N 0.854 120.804 119.950 0.001 0.000 2.095 384 F HA -0.084 4.444 4.527 0.001 0.000 0.298 384 F C 2.449 178.256 175.800 0.012 0.000 1.104 384 F CA 0.602 58.599 58.000 -0.006 0.000 1.232 384 F CB -0.926 38.057 39.000 -0.027 0.000 0.987 384 F HN -0.052 nan 8.300 nan 0.000 0.475 385 L N -1.078 120.279 121.223 0.223 0.000 2.156 385 L HA -0.165 4.176 4.340 0.001 0.000 0.208 385 L C 2.452 179.402 176.870 0.132 0.000 1.095 385 L CA 0.599 55.542 54.840 0.172 0.000 0.770 385 L CB -0.547 41.638 42.059 0.209 0.000 0.914 385 L HN 0.146 nan 8.230 nan 0.000 0.439 386 L N 0.101 121.391 121.223 0.112 0.000 2.046 386 L HA -0.206 4.135 4.340 0.001 0.000 0.208 386 L C 2.620 179.536 176.870 0.075 0.000 1.077 386 L CA 1.691 56.582 54.840 0.085 0.000 0.747 386 L CB -0.283 41.813 42.059 0.061 0.000 0.896 386 L HN 0.471 nan 8.230 nan 0.000 0.432 387 E N -0.365 119.885 120.200 0.083 0.000 2.385 387 E HA -0.013 4.338 4.350 0.001 0.000 0.194 387 E C 1.223 177.866 176.600 0.071 0.000 1.013 387 E CA 0.634 57.078 56.400 0.074 0.000 0.866 387 E CB 0.074 29.822 29.700 0.081 0.000 0.832 387 E HN 0.313 nan 8.360 nan 0.000 0.500 388 A N 1.505 124.374 122.820 0.081 0.000 2.797 388 A HA 0.151 4.471 4.320 0.001 0.000 0.287 388 A C 0.420 178.038 177.584 0.057 0.000 1.369 388 A CA -0.439 51.631 52.037 0.054 0.000 0.968 388 A CB -0.130 18.893 19.000 0.038 0.000 1.069 388 A HN 0.149 nan 8.150 nan 0.000 0.571 389 Q N 0.679 120.517 119.800 0.063 0.000 2.225 389 Q HA 0.307 4.647 4.340 0.001 0.000 0.177 389 Q C -1.854 174.176 176.000 0.050 0.000 1.073 389 Q CA -1.645 54.198 55.803 0.066 0.000 1.134 389 Q CB -0.020 28.756 28.738 0.062 0.000 1.210 389 Q HN 0.354 nan 8.270 nan 0.000 0.599 390 P HA 0.000 nan 4.420 nan 0.000 0.216 390 P CA 0.000 63.121 63.100 0.035 0.000 0.800 390 P CB 0.000 31.717 31.700 0.029 0.000 0.726