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 1lkv_1_X DATA FIRST_RESID 115 DATA SEQUENCE DPVQLVNFLQ SEHPQTIAVV LSYLDPPVAA QILGALPEEL QTEVLKRIAL DATA SEQUENCE LERTSPEVVK EIERNLEKKI SGFVSRTFSK VGGIDTAAEI MNNLDRTTEK DATA SEQUENCE KIMDKLVQEN PELADEIRRR MFVFEDILKL DDRSIQLVLR EVDTRDLALA DATA SEQUENCE LKGASDELKE KIFKNMSKRA AALLKDELEY MGPVRLKDVE EAQQKIINII DATA SEQUENCE RRLEEAGEIV IAR 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 115 D HA 0.000 nan 4.640 nan 0.000 0.175 115 D C 0.000 176.298 176.300 -0.003 0.000 2.045 115 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 115 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 116 P HA -0.037 nan 4.420 nan 0.000 0.219 116 P C 1.695 178.995 177.300 -0.001 0.000 1.150 116 P CA 0.120 63.216 63.100 -0.005 0.000 0.814 116 P CB 0.545 32.243 31.700 -0.003 0.000 0.787 117 V N 0.389 120.307 119.914 0.008 0.000 2.370 117 V HA -0.445 3.675 4.120 0.000 0.000 0.260 117 V C 2.469 178.579 176.094 0.026 0.000 1.143 117 V CA 2.471 64.781 62.300 0.016 0.000 1.111 117 V CB -1.503 30.329 31.823 0.014 0.000 0.839 117 V HN 0.356 nan 8.190 nan 0.000 0.458 118 Q N -1.018 118.793 119.800 0.018 0.000 2.234 118 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 118 Q C 2.163 178.191 176.000 0.047 0.000 0.980 118 Q CA 1.608 57.428 55.803 0.029 0.000 0.869 118 Q CB -0.109 28.634 28.738 0.008 0.000 0.912 118 Q HN 0.724 nan 8.270 nan 0.000 0.436 119 L N -0.876 120.358 121.223 0.018 0.000 2.017 119 L HA -0.204 4.136 4.340 0.000 0.000 0.208 119 L C 2.272 179.210 176.870 0.113 0.000 1.073 119 L CA 0.875 55.728 54.840 0.022 0.000 0.745 119 L CB -0.331 41.724 42.059 -0.007 0.000 0.894 119 L HN 0.114 nan 8.230 nan 0.000 0.432 120 V N 0.126 120.088 119.914 0.080 0.000 2.295 120 V HA -0.287 3.833 4.120 0.000 0.000 0.246 120 V C 2.161 178.312 176.094 0.095 0.000 1.049 120 V CA 1.969 64.317 62.300 0.080 0.000 1.024 120 V CB -0.785 31.067 31.823 0.049 0.000 0.648 120 V HN 0.526 nan 8.190 nan 0.000 0.447 121 N N -0.206 118.550 118.700 0.093 0.000 2.223 121 N HA -0.177 4.563 4.740 0.000 0.000 0.185 121 N C 1.806 177.379 175.510 0.105 0.000 1.016 121 N CA 1.655 54.754 53.050 0.081 0.000 0.863 121 N CB -0.430 38.098 38.487 0.067 0.000 0.983 121 N HN 0.576 nan 8.380 nan 0.000 0.429 122 F N 1.821 121.770 119.950 -0.001 0.000 2.102 122 F HA -0.058 4.469 4.527 0.000 0.000 0.298 122 F C 2.064 177.862 175.800 -0.003 0.000 1.105 122 F CA 1.155 59.153 58.000 -0.004 0.000 1.239 122 F CB -0.110 38.888 39.000 -0.005 0.000 0.991 122 F HN -0.101 nan 8.300 nan 0.000 0.474 123 L N -0.381 120.963 121.223 0.201 0.000 2.209 123 L HA -0.097 4.243 4.340 0.000 0.000 0.207 123 L C 2.449 179.331 176.870 0.020 0.000 1.094 123 L CA 0.660 55.557 54.840 0.095 0.000 0.790 123 L CB -0.759 41.407 42.059 0.178 0.000 0.932 123 L HN 0.174 nan 8.230 nan 0.000 0.447 124 Q N -0.072 119.748 119.800 0.032 0.000 2.156 124 Q HA -0.229 4.111 4.340 0.000 0.000 0.211 124 Q C 1.586 177.588 176.000 0.002 0.000 0.995 124 Q CA 1.986 57.801 55.803 0.020 0.000 0.877 124 Q CB -0.026 28.725 28.738 0.021 0.000 0.920 124 Q HN 0.377 nan 8.270 nan 0.000 0.416 125 S N -0.004 115.677 115.700 -0.031 0.000 2.582 125 S HA 0.094 4.564 4.470 0.000 0.000 0.234 125 S C -0.316 174.243 174.600 -0.069 0.000 0.961 125 S CA -0.187 57.989 58.200 -0.040 0.000 0.953 125 S CB 0.282 63.448 63.200 -0.057 0.000 0.800 125 S HN 0.196 nan 8.310 nan 0.000 0.471 126 E N 1.213 121.373 120.200 -0.067 0.000 2.254 126 E HA 0.344 4.694 4.350 0.000 0.000 0.261 126 E C -0.204 176.436 176.600 0.067 0.000 1.051 126 E CA -0.511 55.836 56.400 -0.088 0.000 0.902 126 E CB 0.399 30.026 29.700 -0.122 0.000 1.168 126 E HN 0.454 nan 8.360 nan 0.000 0.423 127 H N 0.467 119.518 119.070 -0.032 0.000 2.562 127 H HA 0.074 4.630 4.556 0.000 0.000 0.352 127 H C -1.380 173.945 175.328 -0.005 0.000 1.125 127 H CA -1.877 54.162 56.048 -0.016 0.000 1.379 127 H CB 0.931 30.684 29.762 -0.015 0.000 1.464 127 H HN 0.193 nan 8.280 nan 0.000 0.563 128 P HA -0.271 nan 4.420 nan 0.000 0.218 128 P C 1.503 178.841 177.300 0.064 0.000 1.154 128 P CA 1.482 64.621 63.100 0.065 0.000 0.872 128 P CB 0.273 31.992 31.700 0.032 0.000 0.790 129 Q N -1.112 118.731 119.800 0.072 0.000 2.172 129 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 129 Q C 1.853 177.894 176.000 0.068 0.000 0.964 129 Q CA 1.937 57.777 55.803 0.061 0.000 0.855 129 Q CB -1.109 27.662 28.738 0.055 0.000 0.918 129 Q HN 0.117 nan 8.270 nan 0.000 0.444 130 T N 0.343 114.941 114.554 0.072 0.000 2.904 130 T HA -0.012 4.338 4.350 0.000 0.000 0.267 130 T C 1.601 176.343 174.700 0.071 0.000 1.059 130 T CA 1.219 63.353 62.100 0.056 0.000 1.137 130 T CB -0.105 68.769 68.868 0.010 0.000 0.879 130 T HN 0.262 nan 8.240 nan 0.000 0.467 131 I N 1.325 121.937 120.570 0.070 0.000 2.353 131 I HA -0.069 4.101 4.170 0.000 0.000 0.248 131 I C 2.879 179.046 176.117 0.084 0.000 1.119 131 I CA 0.819 62.169 61.300 0.082 0.000 1.417 131 I CB -0.415 37.626 38.000 0.069 0.000 1.078 131 I HN 0.160 nan 8.210 nan 0.000 0.421 132 A N 0.446 123.307 122.820 0.069 0.000 1.902 132 A HA -0.143 4.177 4.320 0.000 0.000 0.217 132 A C 2.460 180.086 177.584 0.069 0.000 1.181 132 A CA 1.682 53.753 52.037 0.056 0.000 0.623 132 A CB -0.902 18.123 19.000 0.042 0.000 0.818 132 A HN 0.226 nan 8.150 nan 0.000 0.443 133 V N -0.594 119.376 119.914 0.093 0.000 2.270 133 V HA -0.213 3.907 4.120 0.000 0.000 0.245 133 V C 2.598 178.823 176.094 0.220 0.000 1.043 133 V CA 1.942 64.326 62.300 0.141 0.000 1.014 133 V CB -0.644 31.264 31.823 0.142 0.000 0.645 133 V HN 0.368 nan 8.190 nan 0.000 0.447 134 V N -0.156 119.871 119.914 0.189 0.000 2.255 134 V HA -0.279 3.841 4.120 0.000 0.000 0.247 134 V C 2.292 178.498 176.094 0.188 0.000 1.051 134 V CA 2.155 64.581 62.300 0.209 0.000 1.018 134 V CB -0.530 31.430 31.823 0.228 0.000 0.641 134 V HN 0.455 nan 8.190 nan 0.000 0.445 135 L N -0.129 121.173 121.223 0.131 0.000 2.265 135 L HA -0.120 4.220 4.340 0.000 0.000 0.215 135 L C 2.313 179.225 176.870 0.068 0.000 1.117 135 L CA 1.171 56.066 54.840 0.091 0.000 0.782 135 L CB -0.447 41.650 42.059 0.064 0.000 0.914 135 L HN 0.302 nan 8.230 nan 0.000 0.441 136 S N -1.579 114.154 115.700 0.055 0.000 2.561 136 S HA -0.047 4.423 4.470 0.000 0.000 0.225 136 S C 1.191 175.709 174.600 -0.137 0.000 0.977 136 S CA 0.403 58.569 58.200 -0.057 0.000 0.926 136 S CB -0.120 63.002 63.200 -0.130 0.000 0.769 136 S HN 0.393 nan 8.310 nan 0.000 0.533 137 Y N 0.607 120.914 120.300 0.011 0.000 2.457 137 Y HA 0.328 4.878 4.550 -0.000 0.000 0.263 137 Y C 0.290 176.188 175.900 -0.003 0.000 1.164 137 Y CA -0.351 57.752 58.100 0.004 0.000 1.274 137 Y CB 0.182 38.644 38.460 0.004 0.000 1.097 137 Y HN 0.126 nan 8.280 nan 0.000 0.523 138 L N -0.389 120.896 121.223 0.103 0.000 2.400 138 L HA 0.221 4.561 4.340 0.000 0.000 0.264 138 L C -0.082 176.804 176.870 0.027 0.000 1.061 138 L CA -1.030 53.845 54.840 0.058 0.000 0.799 138 L CB 0.457 42.542 42.059 0.044 0.000 1.240 138 L HN -0.107 nan 8.230 nan 0.000 0.461 139 D N 1.050 121.461 120.400 0.019 0.000 2.383 139 D HA 0.133 4.773 4.640 0.000 0.000 0.252 139 D C -1.654 174.650 176.300 0.007 0.000 1.166 139 D CA -1.180 52.825 54.000 0.009 0.000 0.879 139 D CB 1.232 42.035 40.800 0.006 0.000 1.164 139 D HN 0.212 nan 8.370 nan 0.000 0.462 140 P HA -0.151 nan 4.420 nan 0.000 0.216 140 P C -1.571 175.731 177.300 0.004 0.000 1.154 140 P CA 1.399 64.500 63.100 0.002 0.000 0.865 140 P CB -0.533 31.165 31.700 -0.003 0.000 0.789 141 P HA -0.111 nan 4.420 nan 0.000 0.215 141 P C 1.593 178.896 177.300 0.005 0.000 1.153 141 P CA 1.068 64.170 63.100 0.004 0.000 0.853 141 P CB -0.444 31.257 31.700 0.002 0.000 0.788 142 V N 0.195 120.112 119.914 0.005 0.000 2.358 142 V HA -0.237 3.883 4.120 0.000 0.000 0.246 142 V C 2.459 178.559 176.094 0.011 0.000 1.047 142 V CA 2.156 64.460 62.300 0.006 0.000 1.035 142 V CB -1.771 30.055 31.823 0.004 0.000 0.658 142 V HN 0.098 nan 8.190 nan 0.000 0.452 143 A N -0.013 122.815 122.820 0.014 0.000 1.972 143 A HA -0.105 4.215 4.320 0.000 0.000 0.219 143 A C 2.395 179.990 177.584 0.019 0.000 1.169 143 A CA 2.072 54.121 52.037 0.020 0.000 0.635 143 A CB -0.632 18.380 19.000 0.019 0.000 0.810 143 A HN 0.566 nan 8.150 nan 0.000 0.446 144 A N -1.430 121.398 122.820 0.013 0.000 1.872 144 A HA -0.147 4.173 4.320 0.000 0.000 0.214 144 A C 2.150 179.742 177.584 0.013 0.000 1.187 144 A CA 1.439 53.483 52.037 0.012 0.000 0.614 144 A CB -0.508 18.497 19.000 0.008 0.000 0.826 144 A HN 0.488 nan 8.150 nan 0.000 0.442 145 Q N -0.408 119.399 119.800 0.012 0.000 2.135 145 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 145 Q C 2.055 178.065 176.000 0.016 0.000 0.981 145 Q CA 1.631 57.440 55.803 0.012 0.000 0.856 145 Q CB -0.256 28.487 28.738 0.008 0.000 0.902 145 Q HN 0.783 nan 8.270 nan 0.000 0.425 146 I N 0.030 120.612 120.570 0.020 0.000 2.286 146 I HA -0.268 3.902 4.170 0.000 0.000 0.245 146 I C 2.314 178.450 176.117 0.032 0.000 1.104 146 I CA 0.375 61.692 61.300 0.028 0.000 1.397 146 I CB -0.224 37.797 38.000 0.035 0.000 1.072 146 I HN 0.163 nan 8.210 nan 0.000 0.417 147 L N 1.220 122.460 121.223 0.029 0.000 2.046 147 L HA -0.088 4.252 4.340 0.000 0.000 0.208 147 L C 2.342 179.225 176.870 0.022 0.000 1.077 147 L CA 2.208 57.065 54.840 0.027 0.000 0.747 147 L CB -1.150 40.923 42.059 0.023 0.000 0.896 147 L HN 0.195 nan 8.230 nan 0.000 0.432 148 G N -1.272 107.539 108.800 0.018 0.000 2.448 148 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 148 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 148 G C 1.436 176.345 174.900 0.016 0.000 1.127 148 G CA 0.669 45.778 45.100 0.015 0.000 0.766 148 G HN 0.629 nan 8.290 nan 0.000 0.552 149 A N -0.346 122.485 122.820 0.019 0.000 2.195 149 A HA 0.504 4.824 4.320 0.000 0.000 0.210 149 A C 1.143 178.741 177.584 0.023 0.000 1.165 149 A CA -0.313 51.736 52.037 0.020 0.000 0.806 149 A CB -0.015 18.997 19.000 0.021 0.000 0.847 149 A HN 0.289 nan 8.150 nan 0.000 0.482 150 L N 1.540 122.779 121.223 0.027 0.000 2.467 150 L HA 0.167 4.507 4.340 0.000 0.000 0.270 150 L C -1.914 174.969 176.870 0.022 0.000 1.205 150 L CA -1.731 53.126 54.840 0.029 0.000 0.828 150 L CB 0.071 42.149 42.059 0.033 0.000 1.101 150 L HN 0.120 nan 8.230 nan 0.000 0.479 151 P HA -0.078 nan 4.420 nan 0.000 0.260 151 P C 0.181 177.490 177.300 0.015 0.000 1.172 151 P CA 0.219 63.329 63.100 0.017 0.000 0.760 151 P CB 0.369 32.079 31.700 0.017 0.000 0.773 152 E N 3.360 123.567 120.200 0.012 0.000 2.187 152 E HA -0.240 4.110 4.350 0.000 0.000 0.199 152 E C 1.138 177.743 176.600 0.009 0.000 1.004 152 E CA 1.703 58.109 56.400 0.010 0.000 0.813 152 E CB -0.217 29.487 29.700 0.008 0.000 0.736 152 E HN 0.672 nan 8.360 nan 0.000 0.468 153 E N 0.495 120.700 120.200 0.008 0.000 2.358 153 E HA -0.003 4.347 4.350 0.000 0.000 0.195 153 E C 2.012 178.616 176.600 0.007 0.000 1.010 153 E CA 0.357 56.761 56.400 0.006 0.000 0.856 153 E CB 0.026 29.729 29.700 0.005 0.000 0.795 153 E HN 0.194 nan 8.360 nan 0.000 0.504 154 L N 0.614 121.844 121.223 0.012 0.000 2.477 154 L HA 0.000 4.340 4.340 0.000 0.000 0.220 154 L C 2.141 179.021 176.870 0.016 0.000 1.106 154 L CA 0.330 55.179 54.840 0.015 0.000 0.851 154 L CB 0.001 42.073 42.059 0.023 0.000 0.994 154 L HN 0.179 nan 8.230 nan 0.000 0.462 155 Q N -0.348 119.461 119.800 0.015 0.000 1.975 155 Q HA -0.216 4.124 4.340 0.000 0.000 0.205 155 Q C 2.038 178.045 176.000 0.012 0.000 0.990 155 Q CA 2.224 58.036 55.803 0.015 0.000 0.845 155 Q CB -0.403 28.343 28.738 0.013 0.000 0.913 155 Q HN 0.362 nan 8.270 nan 0.000 0.420 156 T N 0.915 115.475 114.554 0.009 0.000 2.665 156 T HA -0.217 4.133 4.350 0.000 0.000 0.268 156 T C 1.735 176.439 174.700 0.006 0.000 1.035 156 T CA 1.839 63.943 62.100 0.006 0.000 1.151 156 T CB -0.246 68.624 68.868 0.004 0.000 0.862 156 T HN 0.289 nan 8.240 nan 0.000 0.438 157 E N 0.391 120.595 120.200 0.006 0.000 2.204 157 E HA -0.052 4.298 4.350 0.000 0.000 0.194 157 E C 1.985 178.592 176.600 0.012 0.000 0.989 157 E CA 0.477 56.881 56.400 0.006 0.000 0.824 157 E CB -0.336 29.364 29.700 0.000 0.000 0.756 157 E HN 0.261 nan 8.360 nan 0.000 0.477 158 V N 0.361 120.285 119.914 0.017 0.000 2.307 158 V HA -0.195 3.925 4.120 0.000 0.000 0.245 158 V C 2.346 178.452 176.094 0.019 0.000 1.045 158 V CA 1.590 63.904 62.300 0.024 0.000 1.024 158 V CB -0.435 31.406 31.823 0.030 0.000 0.651 158 V HN 0.323 nan 8.190 nan 0.000 0.449 159 L N 0.187 121.419 121.223 0.015 0.000 2.042 159 L HA -0.220 4.120 4.340 0.000 0.000 0.210 159 L C 2.556 179.430 176.870 0.007 0.000 1.076 159 L CA 2.235 57.081 54.840 0.010 0.000 0.749 159 L CB -0.474 41.590 42.059 0.008 0.000 0.893 159 L HN 0.279 nan 8.230 nan 0.000 0.432 160 K N -0.972 119.432 120.400 0.006 0.000 2.032 160 K HA -0.222 4.098 4.320 0.000 0.000 0.209 160 K C 2.264 178.867 176.600 0.005 0.000 1.048 160 K CA 1.260 57.550 56.287 0.004 0.000 0.927 160 K CB -0.050 32.451 32.500 0.003 0.000 0.712 160 K HN 0.135 nan 8.250 nan 0.000 0.441 161 R N 0.755 121.260 120.500 0.009 0.000 2.096 161 R HA -0.053 4.287 4.340 0.000 0.000 0.235 161 R C 2.272 178.578 176.300 0.010 0.000 1.127 161 R CA 1.163 57.270 56.100 0.012 0.000 0.968 161 R CB -0.663 29.649 30.300 0.019 0.000 0.861 161 R HN 0.399 nan 8.270 nan 0.000 0.440 162 I N 0.399 120.974 120.570 0.009 0.000 2.179 162 I HA -0.246 3.924 4.170 0.000 0.000 0.242 162 I C 2.445 178.559 176.117 -0.005 0.000 1.088 162 I CA 1.406 62.708 61.300 0.003 0.000 1.357 162 I CB -0.458 37.544 38.000 0.004 0.000 1.051 162 I HN 0.069 nan 8.210 nan 0.000 0.409 163 A N 0.707 123.525 122.820 -0.003 0.000 1.933 163 A HA -0.099 4.221 4.320 0.000 0.000 0.218 163 A C 2.157 179.737 177.584 -0.005 0.000 1.175 163 A CA 1.359 53.393 52.037 -0.005 0.000 0.628 163 A CB -0.689 18.309 19.000 -0.003 0.000 0.814 163 A HN 0.434 nan 8.150 nan 0.000 0.444 164 L N -0.684 120.537 121.223 -0.002 0.000 2.592 164 L HA 0.107 4.447 4.340 0.000 0.000 0.227 164 L C 1.886 178.755 176.870 -0.002 0.000 1.127 164 L CA -0.223 54.616 54.840 -0.002 0.000 0.884 164 L CB -0.062 41.997 42.059 0.001 0.000 1.065 164 L HN 0.294 nan 8.230 nan 0.000 0.457 165 L N 0.136 121.356 121.223 -0.004 0.000 2.265 165 L HA -0.161 4.179 4.340 0.000 0.000 0.215 165 L C 2.102 178.967 176.870 -0.009 0.000 1.117 165 L CA 1.716 56.553 54.840 -0.005 0.000 0.782 165 L CB -0.271 41.782 42.059 -0.010 0.000 0.914 165 L HN 0.250 nan 8.230 nan 0.000 0.441 166 E N -1.538 118.655 120.200 -0.013 0.000 2.489 166 E HA -0.042 4.308 4.350 0.000 0.000 0.193 166 E C 1.815 178.411 176.600 -0.006 0.000 1.057 166 E CA 0.018 56.411 56.400 -0.013 0.000 0.866 166 E CB 0.260 29.950 29.700 -0.017 0.000 0.916 166 E HN 0.455 nan 8.360 nan 0.000 0.500 167 R N -0.733 119.765 120.500 -0.003 0.000 2.191 167 R HA 0.029 4.369 4.340 0.000 0.000 0.196 167 R C 2.338 178.639 176.300 0.002 0.000 0.991 167 R CA 1.190 57.290 56.100 -0.001 0.000 1.075 167 R CB 0.205 30.505 30.300 -0.001 0.000 1.040 167 R HN 0.105 nan 8.270 nan 0.000 0.526 168 T N -0.090 114.467 114.554 0.004 0.000 2.698 168 T HA -0.095 4.255 4.350 0.000 0.000 0.260 168 T C 0.856 175.562 174.700 0.010 0.000 1.044 168 T CA 0.622 62.727 62.100 0.008 0.000 1.149 168 T CB -0.475 68.400 68.868 0.011 0.000 0.864 168 T HN 0.293 nan 8.240 nan 0.000 0.419 169 S N 1.325 117.031 115.700 0.010 0.000 3.368 169 S HA -0.075 4.395 4.470 0.000 0.000 0.470 169 S C -2.646 171.966 174.600 0.021 0.000 0.774 169 S CA -0.735 57.472 58.200 0.012 0.000 1.368 169 S CB -2.331 60.874 63.200 0.009 0.000 0.978 169 S HN 0.500 nan 8.310 nan 0.000 0.717 170 P HA 0.289 nan 4.420 nan 0.000 0.269 170 P C 1.106 178.428 177.300 0.037 0.000 1.215 170 P CA -0.443 62.678 63.100 0.035 0.000 0.780 170 P CB 0.518 32.247 31.700 0.048 0.000 0.898 171 E N 0.912 121.132 120.200 0.033 0.000 2.274 171 E HA -0.088 4.262 4.350 0.000 0.000 0.194 171 E C 1.642 178.265 176.600 0.038 0.000 0.996 171 E CA 0.603 57.022 56.400 0.031 0.000 0.840 171 E CB -0.024 29.690 29.700 0.024 0.000 0.772 171 E HN 0.165 nan 8.360 nan 0.000 0.491 172 V N 0.277 120.219 119.914 0.045 0.000 2.490 172 V HA -0.200 3.920 4.120 0.000 0.000 0.250 172 V C 2.240 178.382 176.094 0.079 0.000 1.061 172 V CA 1.166 63.498 62.300 0.053 0.000 1.064 172 V CB -0.051 31.802 31.823 0.051 0.000 0.670 172 V HN 0.059 nan 8.190 nan 0.000 0.461 173 V N 0.113 120.087 119.914 0.099 0.000 2.307 173 V HA -0.203 3.917 4.120 0.000 0.000 0.245 173 V C 2.497 178.655 176.094 0.108 0.000 1.045 173 V CA 2.314 64.699 62.300 0.142 0.000 1.024 173 V CB -0.770 31.113 31.823 0.100 0.000 0.651 173 V HN 0.529 nan 8.190 nan 0.000 0.449 174 K N 0.479 120.919 120.400 0.067 0.000 2.097 174 K HA -0.148 4.172 4.320 0.000 0.000 0.206 174 K C 2.041 178.670 176.600 0.050 0.000 1.049 174 K CA 1.375 57.693 56.287 0.052 0.000 0.933 174 K CB -0.311 32.210 32.500 0.036 0.000 0.717 174 K HN 0.458 nan 8.250 nan 0.000 0.442 175 E N 0.147 120.374 120.200 0.046 0.000 2.150 175 E HA -0.136 4.214 4.350 0.000 0.000 0.193 175 E C 2.140 178.762 176.600 0.036 0.000 0.985 175 E CA 1.023 57.444 56.400 0.035 0.000 0.814 175 E CB -0.162 29.554 29.700 0.026 0.000 0.752 175 E HN 0.400 nan 8.360 nan 0.000 0.466 176 I N 1.413 122.013 120.570 0.051 0.000 2.252 176 I HA -0.278 3.892 4.170 0.000 0.000 0.245 176 I C 2.610 178.764 176.117 0.063 0.000 1.102 176 I CA 1.451 62.777 61.300 0.042 0.000 1.385 176 I CB -0.149 37.879 38.000 0.047 0.000 1.064 176 I HN 0.066 nan 8.210 nan 0.000 0.414 177 E N 1.451 121.703 120.200 0.087 0.000 2.106 177 E HA -0.265 4.085 4.350 0.000 0.000 0.192 177 E C 2.156 178.786 176.600 0.050 0.000 0.984 177 E CA 1.354 57.799 56.400 0.075 0.000 0.806 177 E CB -0.391 29.353 29.700 0.073 0.000 0.750 177 E HN 0.201 nan 8.360 nan 0.000 0.458 178 R N -0.258 120.267 120.500 0.041 0.000 2.193 178 R HA -0.060 4.280 4.340 0.000 0.000 0.229 178 R C 1.561 177.878 176.300 0.029 0.000 1.110 178 R CA 1.562 57.681 56.100 0.032 0.000 0.988 178 R CB -0.239 30.078 30.300 0.028 0.000 0.871 178 R HN 0.304 nan 8.270 nan 0.000 0.458 179 N N -1.257 117.459 118.700 0.027 0.000 2.415 179 N HA -0.012 4.728 4.740 0.000 0.000 0.174 179 N C 1.128 176.652 175.510 0.024 0.000 1.048 179 N CA 0.198 53.261 53.050 0.021 0.000 0.895 179 N CB 0.180 38.675 38.487 0.012 0.000 1.036 179 N HN 0.053 nan 8.380 nan 0.000 0.449 180 L N 1.371 122.612 121.223 0.030 0.000 2.027 180 L HA 0.031 4.371 4.340 0.000 0.000 0.206 180 L C 2.231 179.125 176.870 0.040 0.000 1.074 180 L CA 1.570 56.430 54.840 0.033 0.000 0.745 180 L CB -0.720 41.368 42.059 0.048 0.000 0.898 180 L HN 0.262 nan 8.230 nan 0.000 0.433 181 E N -0.461 119.765 120.200 0.043 0.000 2.049 181 E HA -0.328 4.022 4.350 0.000 0.000 0.198 181 E C 2.281 178.909 176.600 0.047 0.000 1.007 181 E CA 1.824 58.251 56.400 0.044 0.000 0.809 181 E CB -0.122 29.601 29.700 0.038 0.000 0.749 181 E HN 0.335 nan 8.360 nan 0.000 0.450 182 K N 0.306 120.731 120.400 0.041 0.000 2.097 182 K HA -0.167 4.153 4.320 0.000 0.000 0.205 182 K C 2.054 178.686 176.600 0.054 0.000 1.050 182 K CA 1.369 57.682 56.287 0.043 0.000 0.938 182 K CB 0.073 32.593 32.500 0.033 0.000 0.718 182 K HN 0.004 nan 8.250 nan 0.000 0.442 183 K N 0.251 120.682 120.400 0.051 0.000 2.103 183 K HA -0.014 4.306 4.320 0.000 0.000 0.204 183 K C 2.040 178.698 176.600 0.097 0.000 1.052 183 K CA 1.044 57.367 56.287 0.061 0.000 0.945 183 K CB 0.042 32.562 32.500 0.035 0.000 0.722 183 K HN 0.147 nan 8.250 nan 0.000 0.443 184 I N 0.500 121.126 120.570 0.092 0.000 2.353 184 I HA -0.217 3.953 4.170 0.000 0.000 0.248 184 I C 2.058 178.279 176.117 0.174 0.000 1.119 184 I CA 0.798 62.179 61.300 0.136 0.000 1.417 184 I CB -0.093 37.964 38.000 0.095 0.000 1.078 184 I HN 0.038 nan 8.210 nan 0.000 0.421 185 S N 0.886 116.655 115.700 0.115 0.000 2.359 185 S HA -0.157 4.313 4.470 0.000 0.000 0.224 185 S C 2.103 176.762 174.600 0.098 0.000 1.035 185 S CA 1.626 59.883 58.200 0.094 0.000 1.018 185 S CB -0.702 62.535 63.200 0.063 0.000 0.876 185 S HN 0.642 nan 8.310 nan 0.000 0.448 186 G N 0.210 109.072 108.800 0.103 0.000 2.421 186 G HA2 -0.139 3.821 3.960 0.000 0.000 0.217 186 G HA3 -0.139 3.821 3.960 0.000 0.000 0.217 186 G C 1.209 176.177 174.900 0.114 0.000 1.143 186 G CA 0.402 45.555 45.100 0.088 0.000 0.784 186 G HN 0.498 nan 8.290 nan 0.000 0.541 187 F N 1.484 121.458 119.950 0.039 0.000 2.113 187 F HA -0.035 4.492 4.527 0.000 0.000 0.297 187 F C 2.575 178.419 175.800 0.072 0.000 1.103 187 F CA 1.155 59.179 58.000 0.039 0.000 1.248 187 F CB -0.412 38.613 39.000 0.042 0.000 0.999 187 F HN -0.010 nan 8.300 nan 0.000 0.475 188 V N -0.563 119.362 119.914 0.019 0.000 2.332 188 V HA -0.308 3.812 4.120 0.000 0.000 0.248 188 V C 2.694 178.805 176.094 0.028 0.000 1.055 188 V CA 2.154 64.493 62.300 0.064 0.000 1.038 188 V CB -1.052 30.865 31.823 0.156 0.000 0.651 188 V HN 0.496 nan 8.190 nan 0.000 0.450 189 S N -0.891 114.810 115.700 0.002 0.000 2.371 189 S HA -0.138 4.332 4.470 0.000 0.000 0.224 189 S C 2.143 176.705 174.600 -0.063 0.000 1.029 189 S CA 1.285 59.481 58.200 -0.006 0.000 0.978 189 S CB -0.168 63.037 63.200 0.009 0.000 0.833 189 S HN 0.552 nan 8.310 nan 0.000 0.466 190 R N -0.095 120.336 120.500 -0.115 0.000 2.115 190 R HA 0.007 4.347 4.340 0.000 0.000 0.230 190 R C 2.186 178.327 176.300 -0.264 0.000 1.111 190 R CA 1.733 57.745 56.100 -0.146 0.000 0.976 190 R CB -0.401 29.839 30.300 -0.100 0.000 0.870 190 R HN 0.360 nan 8.270 nan 0.000 0.445 191 T N -0.440 113.829 114.554 -0.474 0.000 2.939 191 T HA 0.052 4.402 4.350 0.000 0.000 0.254 191 T C 1.006 175.300 174.700 -0.675 0.000 1.041 191 T CA 0.894 62.559 62.100 -0.726 0.000 1.142 191 T CB 0.051 68.138 68.868 -1.303 0.000 0.874 191 T HN 0.109 nan 8.240 nan 0.000 0.452 192 F N 0.859 120.689 119.950 -0.199 0.000 2.678 192 F HA 0.344 4.871 4.527 -0.000 0.000 0.305 192 F C 2.281 178.034 175.800 -0.079 0.000 1.090 192 F CA -0.357 57.573 58.000 -0.118 0.000 1.272 192 F CB 0.110 39.048 39.000 -0.103 0.000 1.060 192 F HN -0.001 nan 8.300 nan 0.000 0.576 193 S N -0.281 115.447 115.700 0.047 0.000 2.406 193 S HA -0.024 4.446 4.470 0.000 0.000 0.228 193 S C 0.731 175.341 174.600 0.016 0.000 1.020 193 S CA 1.030 59.248 58.200 0.030 0.000 0.965 193 S CB -0.056 63.147 63.200 0.005 0.000 0.798 193 S HN 0.172 nan 8.310 nan 0.000 0.488 194 K N 0.170 120.566 120.400 -0.008 0.000 2.375 194 K HA 0.691 5.011 4.320 0.000 0.000 0.249 194 K C -1.399 175.190 176.600 -0.018 0.000 0.942 194 K CA -0.364 55.918 56.287 -0.009 0.000 0.806 194 K CB 2.766 35.254 32.500 -0.019 0.000 1.227 194 K HN -0.107 nan 8.250 nan 0.000 0.430 195 V N 1.370 121.283 119.914 -0.001 0.000 3.078 195 V HA 0.776 4.896 4.120 0.000 0.000 0.311 195 V C 0.049 176.142 176.094 -0.002 0.000 1.138 195 V CA 0.652 62.952 62.300 0.000 0.000 1.007 195 V CB 1.758 33.614 31.823 0.054 0.000 1.045 195 V HN 0.990 nan 8.190 nan 0.000 0.432 196 G N 2.656 111.452 108.800 -0.006 0.000 2.525 196 G HA2 0.416 4.376 3.960 0.000 0.000 0.248 196 G HA3 0.416 4.376 3.960 0.000 0.000 0.248 196 G C 0.768 175.661 174.900 -0.012 0.000 1.238 196 G CA 0.149 45.246 45.100 -0.004 0.000 0.926 196 G HN 2.781 nan 8.290 nan 0.000 0.574 197 G N -2.663 106.134 108.800 -0.006 0.000 2.592 197 G HA2 0.244 4.204 3.960 0.000 0.000 0.684 197 G HA3 0.244 4.204 3.960 0.000 0.000 0.684 197 G C 0.615 175.512 174.900 -0.004 0.000 1.291 197 G CA 0.210 45.306 45.100 -0.007 0.000 0.891 197 G HN 1.585 nan 8.290 nan 0.000 0.544 198 I N 0.565 121.134 120.570 -0.002 0.000 2.286 198 I HA -0.075 4.095 4.170 0.000 0.000 0.248 198 I C 2.415 178.535 176.117 0.005 0.000 1.115 198 I CA 1.991 63.292 61.300 0.002 0.000 1.392 198 I CB -0.177 37.825 38.000 0.003 0.000 1.065 198 I HN 0.578 nan 8.210 nan 0.000 0.418 199 D N 0.016 120.417 120.400 0.001 0.000 2.117 199 D HA -0.148 4.492 4.640 0.000 0.000 0.197 199 D C 2.167 178.468 176.300 0.002 0.000 0.987 199 D CA 1.876 55.878 54.000 0.003 0.000 0.829 199 D CB -0.158 40.640 40.800 -0.004 0.000 0.961 199 D HN 0.331 nan 8.370 nan 0.000 0.460 200 T N 1.222 115.774 114.554 -0.003 0.000 2.708 200 T HA -0.124 4.226 4.350 0.000 0.000 0.266 200 T C 2.116 176.819 174.700 0.004 0.000 1.037 200 T CA 1.458 63.557 62.100 -0.001 0.000 1.146 200 T CB -0.291 68.574 68.868 -0.004 0.000 0.865 200 T HN 0.173 nan 8.240 nan 0.000 0.435 201 A N 1.485 124.308 122.820 0.005 0.000 1.917 201 A HA 0.032 4.352 4.320 0.000 0.000 0.219 201 A C 2.616 180.206 177.584 0.010 0.000 1.182 201 A CA 2.068 54.109 52.037 0.008 0.000 0.633 201 A CB -1.110 17.894 19.000 0.007 0.000 0.819 201 A HN 0.530 nan 8.150 nan 0.000 0.448 202 A N -0.629 122.199 122.820 0.013 0.000 1.873 202 A HA -0.109 4.211 4.320 0.000 0.000 0.215 202 A C 1.923 179.516 177.584 0.015 0.000 1.186 202 A CA 1.716 53.764 52.037 0.018 0.000 0.616 202 A CB -0.522 18.493 19.000 0.025 0.000 0.823 202 A HN 0.560 nan 8.150 nan 0.000 0.442 203 E N -0.264 119.943 120.200 0.012 0.000 2.118 203 E HA -0.152 4.198 4.350 0.000 0.000 0.195 203 E C 1.792 178.397 176.600 0.008 0.000 0.992 203 E CA 1.307 57.712 56.400 0.010 0.000 0.804 203 E CB -0.248 29.457 29.700 0.008 0.000 0.741 203 E HN 0.695 nan 8.360 nan 0.000 0.458 204 I N 0.131 120.706 120.570 0.008 0.000 2.202 204 I HA -0.266 3.904 4.170 0.000 0.000 0.242 204 I C 2.200 178.321 176.117 0.006 0.000 1.091 204 I CA 0.745 62.050 61.300 0.008 0.000 1.368 204 I CB -0.139 37.866 38.000 0.008 0.000 1.058 204 I HN 0.214 nan 8.210 nan 0.000 0.410 205 M N 0.039 119.643 119.600 0.007 0.000 2.213 205 M HA -0.178 4.302 4.480 0.000 0.000 0.263 205 M C 1.822 178.124 176.300 0.003 0.000 1.062 205 M CA 1.487 56.791 55.300 0.006 0.000 1.105 205 M CB -1.275 31.330 32.600 0.009 0.000 1.385 205 M HN 0.277 nan 8.290 nan 0.000 0.417 206 N N 0.732 119.433 118.700 0.003 0.000 2.381 206 N HA -0.074 4.666 4.740 0.000 0.000 0.182 206 N C 1.082 176.590 175.510 -0.004 0.000 1.025 206 N CA 0.811 53.859 53.050 -0.003 0.000 0.888 206 N CB -0.241 38.244 38.487 -0.003 0.000 0.965 206 N HN 0.438 nan 8.380 nan 0.000 0.438 207 N N 0.105 118.805 118.700 -0.000 0.000 2.280 207 N HA 0.107 4.847 4.740 0.000 0.000 0.192 207 N C 0.073 175.583 175.510 0.000 0.000 1.109 207 N CA -0.027 53.023 53.050 -0.000 0.000 0.855 207 N CB 1.068 39.557 38.487 0.003 0.000 0.974 207 N HN 0.179 nan 8.380 nan 0.000 0.482 208 L N 1.365 122.588 121.223 0.000 0.000 2.439 208 L HA 0.118 4.458 4.340 0.000 0.000 0.259 208 L C 0.550 177.419 176.870 -0.001 0.000 1.129 208 L CA -0.808 54.033 54.840 0.001 0.000 0.803 208 L CB 0.600 42.661 42.059 0.002 0.000 1.161 208 L HN 0.126 nan 8.230 nan 0.000 0.462 209 D N 0.883 121.283 120.400 -0.001 0.000 2.372 209 D HA -0.015 4.625 4.640 0.000 0.000 0.243 209 D C 0.710 177.009 176.300 -0.002 0.000 1.121 209 D CA -0.372 53.627 54.000 -0.002 0.000 0.898 209 D CB 0.974 41.774 40.800 -0.001 0.000 1.202 209 D HN 0.424 nan 8.370 nan 0.000 0.428 210 R N 0.863 121.361 120.500 -0.004 0.000 2.105 210 R HA -0.130 4.210 4.340 0.000 0.000 0.239 210 R C 1.725 178.024 176.300 -0.002 0.000 1.135 210 R CA 1.657 57.754 56.100 -0.004 0.000 0.967 210 R CB -0.181 30.116 30.300 -0.006 0.000 0.861 210 R HN 0.564 nan 8.270 nan 0.000 0.442 211 T N -0.444 114.109 114.554 -0.002 0.000 2.777 211 T HA -0.088 4.262 4.350 0.000 0.000 0.266 211 T C 1.677 176.377 174.700 0.000 0.000 1.040 211 T CA 1.778 63.877 62.100 -0.001 0.000 1.141 211 T CB -0.181 68.686 68.868 -0.001 0.000 0.868 211 T HN 0.344 nan 8.240 nan 0.000 0.444 212 T N 2.216 116.770 114.554 0.000 0.000 2.737 212 T HA -0.120 4.230 4.350 0.000 0.000 0.265 212 T C 2.087 176.788 174.700 0.002 0.000 1.038 212 T CA 1.668 63.769 62.100 0.001 0.000 1.144 212 T CB -0.298 68.571 68.868 0.002 0.000 0.866 212 T HN 0.694 nan 8.240 nan 0.000 0.434 213 E N 1.775 121.976 120.200 0.001 0.000 2.204 213 E HA -0.078 4.272 4.350 0.000 0.000 0.194 213 E C 1.976 178.578 176.600 0.003 0.000 0.989 213 E CA 1.243 57.645 56.400 0.002 0.000 0.824 213 E CB -0.233 29.468 29.700 0.002 0.000 0.756 213 E HN 0.391 nan 8.360 nan 0.000 0.477 214 K N 0.842 121.243 120.400 0.002 0.000 2.103 214 K HA -0.129 4.191 4.320 0.000 0.000 0.204 214 K C 2.197 178.799 176.600 0.002 0.000 1.052 214 K CA 1.243 57.531 56.287 0.002 0.000 0.945 214 K CB -0.050 32.450 32.500 0.001 0.000 0.722 214 K HN 0.081 nan 8.250 nan 0.000 0.443 215 K N 1.136 121.537 120.400 0.002 0.000 2.002 215 K HA -0.144 4.176 4.320 0.000 0.000 0.209 215 K C 2.013 178.615 176.600 0.003 0.000 1.048 215 K CA 1.595 57.883 56.287 0.002 0.000 0.930 215 K CB -0.203 32.298 32.500 0.002 0.000 0.714 215 K HN 0.173 nan 8.250 nan 0.000 0.438 216 I N 0.841 121.413 120.570 0.003 0.000 2.286 216 I HA -0.273 3.897 4.170 0.000 0.000 0.248 216 I C 2.645 178.765 176.117 0.005 0.000 1.115 216 I CA 0.960 62.262 61.300 0.004 0.000 1.392 216 I CB -0.188 37.815 38.000 0.005 0.000 1.065 216 I HN 0.236 nan 8.210 nan 0.000 0.418 217 M N 0.811 120.414 119.600 0.005 0.000 2.200 217 M HA -0.144 4.336 4.480 0.000 0.000 0.265 217 M C 1.589 177.892 176.300 0.005 0.000 1.066 217 M CA 1.808 57.112 55.300 0.006 0.000 1.127 217 M CB -0.383 32.222 32.600 0.008 0.000 1.379 217 M HN 0.019 nan 8.290 nan 0.000 0.420 218 D N 0.254 120.657 120.400 0.004 0.000 2.123 218 D HA -0.173 4.467 4.640 0.000 0.000 0.196 218 D C 1.847 178.149 176.300 0.003 0.000 0.992 218 D CA 1.160 55.162 54.000 0.004 0.000 0.833 218 D CB -0.161 40.641 40.800 0.003 0.000 0.954 218 D HN 0.309 nan 8.370 nan 0.000 0.455 219 K N 0.210 120.612 120.400 0.003 0.000 2.155 219 K HA 0.020 4.340 4.320 0.000 0.000 0.203 219 K C 2.317 178.919 176.600 0.003 0.000 1.052 219 K CA 0.243 56.532 56.287 0.003 0.000 0.948 219 K CB -0.302 32.200 32.500 0.003 0.000 0.728 219 K HN 0.281 nan 8.250 nan 0.000 0.448 220 L N 0.782 122.008 121.223 0.004 0.000 2.217 220 L HA -0.089 4.251 4.340 0.000 0.000 0.211 220 L C 2.266 179.138 176.870 0.004 0.000 1.107 220 L CA 0.380 55.222 54.840 0.004 0.000 0.783 220 L CB -0.398 41.664 42.059 0.005 0.000 0.919 220 L HN -0.149 nan 8.230 nan 0.000 0.442 221 V N -0.615 119.302 119.914 0.004 0.000 2.515 221 V HA -0.226 3.894 4.120 0.000 0.000 0.250 221 V C 2.498 178.593 176.094 0.002 0.000 1.058 221 V CA 1.312 63.614 62.300 0.003 0.000 1.064 221 V CB -0.397 31.428 31.823 0.004 0.000 0.675 221 V HN 0.450 nan 8.190 nan 0.000 0.461 222 Q N -0.058 119.743 119.800 0.002 0.000 1.994 222 Q HA -0.104 4.236 4.340 0.000 0.000 0.198 222 Q C 2.243 178.244 176.000 0.002 0.000 0.976 222 Q CA 1.502 57.306 55.803 0.002 0.000 0.828 222 Q CB -0.335 28.404 28.738 0.002 0.000 0.894 222 Q HN 0.672 nan 8.270 nan 0.000 0.432 223 E N 0.666 120.867 120.200 0.002 0.000 2.016 223 E HA -0.007 4.343 4.350 0.000 0.000 0.190 223 E C 0.194 176.795 176.600 0.002 0.000 0.985 223 E CA 0.558 56.959 56.400 0.002 0.000 0.802 223 E CB 0.200 29.901 29.700 0.002 0.000 0.762 223 E HN 0.276 nan 8.360 nan 0.000 0.448 224 N N 0.571 119.272 118.700 0.002 0.000 2.762 224 N HA 0.144 4.884 4.740 0.000 0.000 0.252 224 N C -2.378 173.134 175.510 0.002 0.000 1.269 224 N CA -0.824 52.227 53.050 0.002 0.000 0.799 224 N CB 1.796 40.284 38.487 0.002 0.000 1.173 224 N HN -0.030 nan 8.380 nan 0.000 0.516 225 P HA -0.079 nan 4.420 nan 0.000 0.218 225 P C 1.276 178.577 177.300 0.001 0.000 1.149 225 P CA 0.917 64.018 63.100 0.002 0.000 0.817 225 P CB 0.639 32.340 31.700 0.001 0.000 0.785 226 E N -0.777 119.423 120.200 0.000 0.000 2.274 226 E HA -0.089 4.261 4.350 0.000 0.000 0.194 226 E C 1.748 178.348 176.600 0.001 0.000 0.996 226 E CA 0.530 56.930 56.400 -0.000 0.000 0.840 226 E CB -0.650 29.049 29.700 -0.001 0.000 0.772 226 E HN 0.166 nan 8.360 nan 0.000 0.491 227 L N 0.308 121.532 121.223 0.002 0.000 2.095 227 L HA 0.029 4.369 4.340 0.000 0.000 0.204 227 L C 2.147 179.020 176.870 0.006 0.000 1.080 227 L CA 1.671 56.513 54.840 0.003 0.000 0.759 227 L CB -0.603 41.458 42.059 0.003 0.000 0.914 227 L HN 0.020 nan 8.230 nan 0.000 0.439 228 A N -0.902 121.922 122.820 0.006 0.000 1.940 228 A HA -0.269 4.051 4.320 0.000 0.000 0.219 228 A C 2.091 179.681 177.584 0.010 0.000 1.176 228 A CA 2.049 54.091 52.037 0.008 0.000 0.631 228 A CB -0.826 18.178 19.000 0.007 0.000 0.814 228 A HN 0.502 nan 8.150 nan 0.000 0.446 229 D N -0.694 119.710 120.400 0.007 0.000 2.149 229 D HA -0.083 4.557 4.640 0.000 0.000 0.201 229 D C 2.013 178.317 176.300 0.007 0.000 0.972 229 D CA 1.189 55.193 54.000 0.006 0.000 0.835 229 D CB -0.167 40.633 40.800 0.000 0.000 0.966 229 D HN 0.622 nan 8.370 nan 0.000 0.476 230 E N -0.148 120.056 120.200 0.006 0.000 2.051 230 E HA -0.133 4.217 4.350 0.000 0.000 0.192 230 E C 2.360 178.969 176.600 0.014 0.000 0.991 230 E CA 0.670 57.074 56.400 0.006 0.000 0.799 230 E CB -0.019 29.684 29.700 0.004 0.000 0.748 230 E HN 0.351 nan 8.360 nan 0.000 0.449 231 I N 0.699 121.278 120.570 0.016 0.000 2.286 231 I HA -0.273 3.897 4.170 0.000 0.000 0.248 231 I C 2.733 178.870 176.117 0.034 0.000 1.115 231 I CA 0.939 62.253 61.300 0.022 0.000 1.392 231 I CB -0.273 37.737 38.000 0.017 0.000 1.065 231 I HN 0.056 nan 8.210 nan 0.000 0.418 232 R N 1.165 121.685 120.500 0.034 0.000 2.073 232 R HA -0.162 4.178 4.340 0.000 0.000 0.234 232 R C 2.510 178.856 176.300 0.076 0.000 1.134 232 R CA 1.530 57.660 56.100 0.050 0.000 0.952 232 R CB -0.110 30.214 30.300 0.039 0.000 0.850 232 R HN 0.269 nan 8.270 nan 0.000 0.433 233 R N -0.446 120.082 120.500 0.048 0.000 2.096 233 R HA -0.114 4.226 4.340 0.000 0.000 0.235 233 R C 2.278 178.626 176.300 0.080 0.000 1.127 233 R CA 1.280 57.404 56.100 0.040 0.000 0.968 233 R CB -0.206 30.093 30.300 -0.003 0.000 0.861 233 R HN 0.013 nan 8.270 nan 0.000 0.440 234 R N 0.436 120.974 120.500 0.065 0.000 2.236 234 R HA 0.099 4.439 4.340 0.000 0.000 0.208 234 R C 1.755 178.107 176.300 0.086 0.000 1.036 234 R CA 1.002 57.142 56.100 0.067 0.000 1.001 234 R CB -0.052 30.271 30.300 0.039 0.000 0.896 234 R HN 0.167 nan 8.270 nan 0.000 0.464 235 M N -1.208 118.449 119.600 0.096 0.000 2.447 235 M HA 0.069 4.549 4.480 0.000 0.000 0.264 235 M C -0.000 176.361 176.300 0.102 0.000 1.095 235 M CA 0.137 55.483 55.300 0.078 0.000 1.125 235 M CB 0.092 32.725 32.600 0.055 0.000 1.389 235 M HN -0.032 nan 8.290 nan 0.000 0.459 236 F N 0.961 120.915 119.950 0.007 0.000 2.607 236 F HA 0.151 4.678 4.527 -0.000 0.000 0.374 236 F C -0.228 175.588 175.800 0.026 0.000 1.104 236 F CA 0.315 58.320 58.000 0.008 0.000 1.296 236 F CB 0.438 39.442 39.000 0.006 0.000 1.085 236 F HN -0.325 nan 8.300 nan 0.000 0.584 237 V N 7.340 127.083 119.914 -0.285 0.000 3.078 237 V HA 0.138 4.258 4.120 0.000 0.000 0.311 237 V C 0.367 176.343 176.094 -0.197 0.000 1.138 237 V CA -0.830 61.413 62.300 -0.094 0.000 1.007 237 V CB 1.851 33.623 31.823 -0.085 0.000 1.045 237 V HN 0.788 nan 8.190 nan 0.000 0.432 238 F N 1.750 121.643 119.950 -0.095 0.000 2.115 238 F HA -0.175 4.352 4.527 -0.000 0.000 0.300 238 F C 2.121 177.847 175.800 -0.125 0.000 1.092 238 F CA 2.222 60.194 58.000 -0.047 0.000 1.245 238 F CB 0.247 39.245 39.000 -0.004 0.000 0.995 238 F HN 0.705 nan 8.300 nan 0.000 0.481 239 E N -0.240 119.862 120.200 -0.163 0.000 2.418 239 E HA -0.151 4.199 4.350 0.000 0.000 0.197 239 E C 1.504 177.906 176.600 -0.329 0.000 1.026 239 E CA 0.866 57.127 56.400 -0.233 0.000 0.862 239 E CB -0.528 29.105 29.700 -0.111 0.000 0.799 239 E HN 0.529 nan 8.360 nan 0.000 0.518 240 D N 0.795 120.882 120.400 -0.520 0.000 2.378 240 D HA -0.061 4.579 4.640 0.000 0.000 0.222 240 D C 1.822 177.902 176.300 -0.368 0.000 0.980 240 D CA 0.243 53.884 54.000 -0.598 0.000 0.907 240 D CB -0.110 40.039 40.800 -1.084 0.000 0.899 240 D HN 0.280 nan 8.370 nan 0.000 0.527 241 I N 0.506 120.907 120.570 -0.282 0.000 2.335 241 I HA -0.255 3.915 4.170 0.000 0.000 0.251 241 I C 2.261 178.312 176.117 -0.111 0.000 1.129 241 I CA 0.582 61.820 61.300 -0.104 0.000 1.402 241 I CB -0.084 37.753 38.000 -0.270 0.000 1.069 241 I HN 0.015 nan 8.210 nan 0.000 0.424 242 L N 0.420 121.551 121.223 -0.154 0.000 2.127 242 L HA -0.229 4.111 4.340 0.000 0.000 0.211 242 L C 2.014 178.843 176.870 -0.069 0.000 1.089 242 L CA 1.542 56.316 54.840 -0.109 0.000 0.757 242 L CB -0.381 41.611 42.059 -0.113 0.000 0.899 242 L HN 0.195 nan 8.230 nan 0.000 0.434 243 K N -0.462 119.900 120.400 -0.064 0.000 2.444 243 K HA 0.177 4.497 4.320 0.000 0.000 0.193 243 K C 0.187 176.790 176.600 0.005 0.000 1.024 243 K CA -0.077 56.192 56.287 -0.030 0.000 1.077 243 K CB 0.186 32.666 32.500 -0.033 0.000 0.833 243 K HN 0.194 nan 8.250 nan 0.000 0.517 244 L N 2.474 123.706 121.223 0.015 0.000 2.395 244 L HA 0.072 4.412 4.340 0.000 0.000 0.269 244 L C 0.565 177.438 176.870 0.005 0.000 1.133 244 L CA -0.601 54.256 54.840 0.029 0.000 0.812 244 L CB 0.454 42.538 42.059 0.042 0.000 1.125 244 L HN 0.266 nan 8.230 nan 0.000 0.452 245 D N 0.341 120.744 120.400 0.005 0.000 2.354 245 D HA 0.012 4.652 4.640 0.000 0.000 0.247 245 D C 0.054 176.353 176.300 -0.003 0.000 1.138 245 D CA -0.560 53.440 54.000 -0.001 0.000 0.958 245 D CB 1.139 41.939 40.800 0.000 0.000 1.144 245 D HN 0.411 nan 8.370 nan 0.000 0.458 246 D N -0.023 120.376 120.400 -0.002 0.000 2.149 246 D HA -0.211 4.429 4.640 0.000 0.000 0.194 246 D C 1.880 178.181 176.300 0.001 0.000 1.001 246 D CA 1.230 55.230 54.000 -0.000 0.000 0.849 246 D CB -0.155 40.647 40.800 0.003 0.000 0.939 246 D HN 0.482 nan 8.370 nan 0.000 0.449 247 R N 0.448 120.949 120.500 0.000 0.000 2.092 247 R HA -0.075 4.265 4.340 0.000 0.000 0.231 247 R C 2.104 178.402 176.300 -0.003 0.000 1.119 247 R CA 1.296 57.396 56.100 -0.000 0.000 0.970 247 R CB 0.036 30.335 30.300 -0.001 0.000 0.864 247 R HN 0.065 nan 8.270 nan 0.000 0.440 248 S N 0.990 116.687 115.700 -0.005 0.000 2.355 248 S HA -0.093 4.377 4.470 0.000 0.000 0.222 248 S C 1.966 176.559 174.600 -0.011 0.000 1.031 248 S CA 1.260 59.453 58.200 -0.010 0.000 0.993 248 S CB -0.195 63.000 63.200 -0.009 0.000 0.859 248 S HN 0.304 nan 8.310 nan 0.000 0.453 249 I N 1.760 122.325 120.570 -0.007 0.000 2.226 249 I HA -0.250 3.920 4.170 0.000 0.000 0.245 249 I C 2.717 178.834 176.117 -0.001 0.000 1.100 249 I CA 1.328 62.623 61.300 -0.008 0.000 1.374 249 I CB -0.638 37.355 38.000 -0.013 0.000 1.057 249 I HN 0.368 nan 8.210 nan 0.000 0.413 250 Q N 0.639 120.441 119.800 0.003 0.000 2.096 250 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 250 Q C 2.442 178.445 176.000 0.006 0.000 0.982 250 Q CA 1.383 57.191 55.803 0.008 0.000 0.850 250 Q CB -0.104 28.640 28.738 0.009 0.000 0.901 250 Q HN 0.534 nan 8.270 nan 0.000 0.422 251 L N -0.264 120.958 121.223 -0.001 0.000 2.093 251 L HA -0.177 4.163 4.340 0.000 0.000 0.208 251 L C 2.281 179.147 176.870 -0.006 0.000 1.085 251 L CA 0.674 55.511 54.840 -0.005 0.000 0.755 251 L CB -0.235 41.817 42.059 -0.011 0.000 0.904 251 L HN 0.110 nan 8.230 nan 0.000 0.435 252 V N 0.053 119.962 119.914 -0.008 0.000 2.358 252 V HA -0.283 3.837 4.120 0.000 0.000 0.246 252 V C 2.341 178.441 176.094 0.010 0.000 1.047 252 V CA 1.502 63.798 62.300 -0.006 0.000 1.035 252 V CB -0.325 31.491 31.823 -0.011 0.000 0.658 252 V HN 0.357 nan 8.190 nan 0.000 0.452 253 L N 0.567 121.799 121.223 0.016 0.000 2.131 253 L HA -0.167 4.173 4.340 0.000 0.000 0.210 253 L C 2.494 179.378 176.870 0.025 0.000 1.092 253 L CA 1.670 56.526 54.840 0.027 0.000 0.759 253 L CB -0.649 41.429 42.059 0.032 0.000 0.903 253 L HN 0.459 nan 8.230 nan 0.000 0.435 254 R N -0.232 120.278 120.500 0.017 0.000 2.328 254 R HA -0.048 4.292 4.340 0.000 0.000 0.206 254 R C 1.267 177.574 176.300 0.012 0.000 0.990 254 R CA 0.608 56.717 56.100 0.015 0.000 1.085 254 R CB -0.022 30.284 30.300 0.011 0.000 0.998 254 R HN 0.284 nan 8.270 nan 0.000 0.484 255 E N 0.027 120.234 120.200 0.013 0.000 2.441 255 E HA 0.113 4.463 4.350 0.000 0.000 0.212 255 E C -0.456 176.155 176.600 0.017 0.000 0.840 255 E CA -0.110 56.297 56.400 0.010 0.000 1.143 255 E CB 1.123 30.825 29.700 0.004 0.000 1.153 255 E HN 0.119 nan 8.360 nan 0.000 0.539 256 V N 2.350 122.279 119.914 0.025 0.000 2.509 256 V HA 0.244 4.364 4.120 0.000 0.000 0.284 256 V C -1.128 174.987 176.094 0.034 0.000 1.047 256 V CA -0.588 61.733 62.300 0.034 0.000 0.952 256 V CB 0.962 32.816 31.823 0.051 0.000 0.988 256 V HN 0.250 nan 8.190 nan 0.000 0.469 257 D N 3.049 123.468 120.400 0.031 0.000 2.313 257 D HA 0.254 4.894 4.640 0.000 0.000 0.247 257 D C 1.318 177.642 176.300 0.039 0.000 1.094 257 D CA 0.166 54.184 54.000 0.031 0.000 0.925 257 D CB 1.032 41.846 40.800 0.024 0.000 1.188 257 D HN 0.675 nan 8.370 nan 0.000 0.430 258 T N -1.281 113.297 114.554 0.040 0.000 2.849 258 T HA -0.285 4.065 4.350 0.000 0.000 0.270 258 T C 1.789 176.517 174.700 0.046 0.000 1.066 258 T CA 0.912 63.041 62.100 0.049 0.000 1.130 258 T CB -0.166 68.729 68.868 0.046 0.000 0.864 258 T HN 0.269 nan 8.240 nan 0.000 0.481 259 R N 1.810 122.331 120.500 0.035 0.000 2.062 259 R HA -0.027 4.313 4.340 0.000 0.000 0.231 259 R C 2.032 178.349 176.300 0.028 0.000 1.136 259 R CA 1.748 57.866 56.100 0.030 0.000 0.948 259 R CB -1.044 29.268 30.300 0.022 0.000 0.845 259 R HN 0.341 nan 8.270 nan 0.000 0.430 260 D N 0.101 120.517 120.400 0.026 0.000 2.149 260 D HA -0.163 4.477 4.640 0.000 0.000 0.198 260 D C 1.811 178.132 176.300 0.035 0.000 0.990 260 D CA 1.160 55.173 54.000 0.023 0.000 0.839 260 D CB -0.242 40.573 40.800 0.025 0.000 0.948 260 D HN 0.170 nan 8.370 nan 0.000 0.460 261 L N 0.826 122.083 121.223 0.057 0.000 2.027 261 L HA -0.022 4.318 4.340 0.000 0.000 0.206 261 L C 2.116 179.035 176.870 0.082 0.000 1.074 261 L CA 1.800 56.691 54.840 0.084 0.000 0.745 261 L CB -0.747 41.366 42.059 0.090 0.000 0.898 261 L HN -0.038 nan 8.230 nan 0.000 0.433 262 A N -0.641 122.222 122.820 0.071 0.000 1.930 262 A HA -0.135 4.185 4.320 0.000 0.000 0.217 262 A C 2.307 179.918 177.584 0.044 0.000 1.175 262 A CA 1.798 53.879 52.037 0.073 0.000 0.627 262 A CB -0.862 18.181 19.000 0.072 0.000 0.815 262 A HN 0.493 nan 8.150 nan 0.000 0.443 263 L N -0.836 120.400 121.223 0.022 0.000 2.046 263 L HA -0.205 4.135 4.340 0.000 0.000 0.208 263 L C 3.074 179.918 176.870 -0.043 0.000 1.077 263 L CA 1.120 55.956 54.840 -0.008 0.000 0.747 263 L CB -0.419 41.630 42.059 -0.016 0.000 0.896 263 L HN 0.458 nan 8.230 nan 0.000 0.432 264 A N -0.421 122.365 122.820 -0.055 0.000 1.969 264 A HA -0.126 4.194 4.320 0.000 0.000 0.218 264 A C 2.101 179.623 177.584 -0.105 0.000 1.169 264 A CA 1.208 53.141 52.037 -0.172 0.000 0.635 264 A CB -0.475 18.428 19.000 -0.162 0.000 0.810 264 A HN 0.416 nan 8.150 nan 0.000 0.445 265 L N -1.452 119.794 121.223 0.039 0.000 2.492 265 L HA 0.030 4.370 4.340 0.000 0.000 0.223 265 L C 2.208 179.105 176.870 0.045 0.000 1.132 265 L CA 0.726 55.618 54.840 0.087 0.000 0.850 265 L CB -0.127 41.983 42.059 0.085 0.000 0.966 265 L HN 0.238 nan 8.230 nan 0.000 0.454 266 K N 0.969 121.379 120.400 0.017 0.000 2.283 266 K HA -0.045 4.275 4.320 0.000 0.000 0.202 266 K C 1.204 177.801 176.600 -0.004 0.000 1.048 266 K CA 0.741 57.034 56.287 0.010 0.000 0.948 266 K CB -0.049 32.452 32.500 0.000 0.000 0.742 266 K HN 0.208 nan 8.250 nan 0.000 0.458 267 G N -0.467 108.319 108.800 -0.024 0.000 4.699 267 G HA2 0.601 4.561 3.960 0.000 0.000 0.308 267 G HA3 0.601 4.561 3.960 0.000 0.000 0.308 267 G C -0.994 173.919 174.900 0.023 0.000 1.399 267 G CA 0.008 45.093 45.100 -0.025 0.000 1.221 267 G HN 0.278 nan 8.290 nan 0.000 0.596 268 A N 0.470 123.320 122.820 0.050 0.000 2.556 268 A HA 0.859 5.179 4.320 0.000 0.000 0.294 268 A C 0.261 177.866 177.584 0.035 0.000 1.091 268 A CA -0.321 51.765 52.037 0.082 0.000 0.704 268 A CB 1.191 20.270 19.000 0.132 0.000 1.300 268 A HN 0.963 nan 8.150 nan 0.000 0.406 269 S N 0.290 116.003 115.700 0.023 0.000 2.624 269 S HA 0.247 4.717 4.470 0.000 0.000 0.263 269 S C 0.115 174.704 174.600 -0.018 0.000 1.287 269 S CA 0.054 58.254 58.200 0.001 0.000 0.990 269 S CB 0.594 63.789 63.200 -0.008 0.000 0.950 269 S HN 0.582 nan 8.310 nan 0.000 0.561 270 D N 1.131 121.524 120.400 -0.012 0.000 2.117 270 D HA -0.129 4.511 4.640 0.000 0.000 0.198 270 D C 2.056 178.331 176.300 -0.042 0.000 0.982 270 D CA 1.801 55.794 54.000 -0.012 0.000 0.828 270 D CB -0.363 40.446 40.800 0.014 0.000 0.967 270 D HN 0.935 nan 8.370 nan 0.000 0.464 271 E N 0.654 120.830 120.200 -0.041 0.000 2.153 271 E HA -0.166 4.184 4.350 0.000 0.000 0.194 271 E C 2.188 178.733 176.600 -0.090 0.000 0.988 271 E CA 0.575 56.944 56.400 -0.052 0.000 0.811 271 E CB -0.379 29.298 29.700 -0.039 0.000 0.746 271 E HN 0.121 nan 8.360 nan 0.000 0.466 272 L N 1.421 122.582 121.223 -0.104 0.000 2.027 272 L HA -0.091 4.249 4.340 0.000 0.000 0.206 272 L C 2.163 178.903 176.870 -0.218 0.000 1.074 272 L CA 1.894 56.648 54.840 -0.144 0.000 0.745 272 L CB -0.373 41.617 42.059 -0.115 0.000 0.898 272 L HN -0.030 nan 8.230 nan 0.000 0.433 273 K N -0.840 119.402 120.400 -0.263 0.000 2.097 273 K HA -0.167 4.153 4.320 0.000 0.000 0.206 273 K C 2.038 178.126 176.600 -0.853 0.000 1.049 273 K CA 1.180 57.121 56.287 -0.576 0.000 0.933 273 K CB -0.083 32.141 32.500 -0.460 0.000 0.717 273 K HN 0.257 nan 8.250 nan 0.000 0.442 274 E N 1.021 121.002 120.200 -0.366 0.000 2.150 274 E HA -0.163 4.187 4.350 0.000 0.000 0.193 274 E C 1.759 178.300 176.600 -0.100 0.000 0.985 274 E CA 1.198 57.519 56.400 -0.132 0.000 0.814 274 E CB 0.127 29.824 29.700 -0.004 0.000 0.752 274 E HN 0.098 nan 8.360 nan 0.000 0.466 275 K N 0.110 120.426 120.400 -0.139 0.000 2.155 275 K HA -0.022 4.298 4.320 0.000 0.000 0.203 275 K C 1.962 178.509 176.600 -0.089 0.000 1.052 275 K CA 0.491 56.725 56.287 -0.090 0.000 0.948 275 K CB 0.071 32.513 32.500 -0.096 0.000 0.728 275 K HN 0.023 nan 8.250 nan 0.000 0.448 276 I N 0.127 120.591 120.570 -0.176 0.000 2.233 276 I HA -0.206 3.964 4.170 0.000 0.000 0.243 276 I C 1.926 178.050 176.117 0.012 0.000 1.093 276 I CA 1.489 62.714 61.300 -0.125 0.000 1.380 276 I CB -1.026 36.850 38.000 -0.207 0.000 1.067 276 I HN 0.154 nan 8.210 nan 0.000 0.413 277 F N 1.264 121.221 119.950 0.012 0.000 2.161 277 F HA -0.235 4.292 4.527 0.000 0.000 0.300 277 F C 2.602 178.407 175.800 0.009 0.000 1.089 277 F CA 0.895 58.903 58.000 0.013 0.000 1.282 277 F CB -0.316 38.692 39.000 0.013 0.000 1.010 277 F HN 0.054 nan 8.300 nan 0.000 0.485 278 K N 0.265 120.773 120.400 0.180 0.000 2.362 278 K HA -0.111 4.209 4.320 0.000 0.000 0.200 278 K C 0.827 177.469 176.600 0.070 0.000 1.046 278 K CA 0.839 57.186 56.287 0.100 0.000 0.952 278 K CB -0.028 32.510 32.500 0.062 0.000 0.753 278 K HN 0.158 nan 8.250 nan 0.000 0.466 279 N N 0.716 119.457 118.700 0.068 0.000 2.273 279 N HA 0.103 4.843 4.740 0.000 0.000 0.231 279 N C -0.369 175.174 175.510 0.056 0.000 1.134 279 N CA 0.120 53.198 53.050 0.047 0.000 0.856 279 N CB 0.571 39.074 38.487 0.027 0.000 1.068 279 N HN 0.287 nan 8.380 nan 0.000 0.510 280 M N -1.552 118.094 119.600 0.077 0.000 2.691 280 M HA 0.497 4.977 4.480 0.000 0.000 0.293 280 M C 0.183 176.515 176.300 0.053 0.000 1.259 280 M CA -1.043 54.298 55.300 0.067 0.000 0.827 280 M CB 1.324 33.977 32.600 0.090 0.000 1.753 280 M HN -0.151 nan 8.290 nan 0.000 0.465 281 S N 0.788 116.511 115.700 0.038 0.000 2.558 281 S HA 0.094 4.564 4.470 0.000 0.000 0.288 281 S C 0.944 175.555 174.600 0.019 0.000 1.318 281 S CA -0.249 57.967 58.200 0.025 0.000 1.056 281 S CB 0.474 63.685 63.200 0.018 0.000 0.853 281 S HN 0.883 nan 8.310 nan 0.000 0.505 282 K N 2.494 122.900 120.400 0.011 0.000 2.228 282 K HA -0.264 4.056 4.320 0.000 0.000 0.205 282 K C 1.899 178.488 176.600 -0.019 0.000 1.045 282 K CA 1.750 58.035 56.287 -0.003 0.000 0.931 282 K CB -0.320 32.179 32.500 -0.002 0.000 0.727 282 K HN 0.666 nan 8.250 nan 0.000 0.458 283 R N 0.888 121.381 120.500 -0.011 0.000 2.075 283 R HA 0.090 4.431 4.340 0.000 0.000 0.220 283 R C 2.390 178.681 176.300 -0.015 0.000 1.118 283 R CA 1.135 57.227 56.100 -0.015 0.000 0.986 283 R CB -0.317 29.979 30.300 -0.006 0.000 0.884 283 R HN 0.271 nan 8.270 nan 0.000 0.439 284 A N 0.422 123.243 122.820 0.001 0.000 2.067 284 A HA -0.004 4.316 4.320 0.000 0.000 0.219 284 A C 2.206 179.796 177.584 0.011 0.000 1.158 284 A CA 1.458 53.503 52.037 0.014 0.000 0.661 284 A CB -0.653 18.365 19.000 0.031 0.000 0.801 284 A HN 0.504 nan 8.150 nan 0.000 0.452 285 A N -0.043 122.770 122.820 -0.012 0.000 1.898 285 A HA 0.208 4.528 4.320 0.000 0.000 0.216 285 A C 2.469 179.913 177.584 -0.234 0.000 1.181 285 A CA 1.828 53.808 52.037 -0.095 0.000 0.620 285 A CB -0.901 18.041 19.000 -0.097 0.000 0.819 285 A HN 0.975 nan 8.150 nan 0.000 0.442 286 A N -0.734 121.995 122.820 -0.151 0.000 1.930 286 A HA 0.043 4.363 4.320 0.000 0.000 0.217 286 A C 2.124 179.661 177.584 -0.079 0.000 1.175 286 A CA 1.530 53.487 52.037 -0.135 0.000 0.627 286 A CB -0.537 18.414 19.000 -0.081 0.000 0.815 286 A HN 0.559 nan 8.150 nan 0.000 0.443 287 L N -0.935 120.262 121.223 -0.042 0.000 2.056 287 L HA -0.094 4.246 4.340 0.000 0.000 0.207 287 L C 2.263 179.140 176.870 0.011 0.000 1.078 287 L CA 1.641 56.478 54.840 -0.005 0.000 0.749 287 L CB -0.370 41.693 42.059 0.006 0.000 0.901 287 L HN 0.357 nan 8.230 nan 0.000 0.433 288 L N -0.469 120.759 121.223 0.008 0.000 2.046 288 L HA -0.206 4.134 4.340 0.000 0.000 0.208 288 L C 2.431 179.335 176.870 0.056 0.000 1.077 288 L CA 1.774 56.654 54.840 0.067 0.000 0.747 288 L CB -0.603 41.548 42.059 0.154 0.000 0.896 288 L HN 0.197 nan 8.230 nan 0.000 0.432 289 K N -0.673 119.682 120.400 -0.075 0.000 2.147 289 K HA -0.189 4.131 4.320 0.000 0.000 0.205 289 K C 1.696 178.294 176.600 -0.004 0.000 1.049 289 K CA 1.704 57.933 56.287 -0.095 0.000 0.936 289 K CB -0.144 32.195 32.500 -0.268 0.000 0.722 289 K HN 0.386 nan 8.250 nan 0.000 0.446 290 D N 0.466 120.885 120.400 0.030 0.000 2.103 290 D HA -0.109 4.531 4.640 0.000 0.000 0.199 290 D C 1.541 177.955 176.300 0.191 0.000 0.978 290 D CA 1.065 55.142 54.000 0.129 0.000 0.829 290 D CB 0.208 41.089 40.800 0.135 0.000 0.981 290 D HN 0.233 nan 8.370 nan 0.000 0.464 291 E N 0.073 120.352 120.200 0.131 0.000 2.204 291 E HA -0.119 4.231 4.350 0.000 0.000 0.194 291 E C 2.095 178.759 176.600 0.106 0.000 0.989 291 E CA 0.439 56.917 56.400 0.130 0.000 0.824 291 E CB -0.053 29.701 29.700 0.091 0.000 0.756 291 E HN 0.335 nan 8.360 nan 0.000 0.477 292 L N 0.960 122.233 121.223 0.083 0.000 2.141 292 L HA -0.162 4.178 4.340 0.000 0.000 0.209 292 L C 2.648 179.516 176.870 -0.003 0.000 1.094 292 L CA 1.195 56.069 54.840 0.058 0.000 0.763 292 L CB -0.199 41.914 42.059 0.091 0.000 0.908 292 L HN 0.147 nan 8.230 nan 0.000 0.437 293 E N -0.288 119.874 120.200 -0.063 0.000 2.112 293 E HA -0.182 4.168 4.350 0.000 0.000 0.190 293 E C 1.051 177.432 176.600 -0.366 0.000 0.979 293 E CA 0.953 57.193 56.400 -0.267 0.000 0.814 293 E CB 0.092 29.529 29.700 -0.439 0.000 0.762 293 E HN 0.542 nan 8.360 nan 0.000 0.460 294 Y N 0.153 120.461 120.300 0.013 0.000 2.625 294 Y HA 0.179 4.729 4.550 0.000 0.000 0.285 294 Y C 1.454 177.360 175.900 0.010 0.000 1.168 294 Y CA -0.372 57.733 58.100 0.009 0.000 1.250 294 Y CB 0.340 38.803 38.460 0.006 0.000 1.130 294 Y HN 0.181 nan 8.280 nan 0.000 0.526 295 M N -2.812 116.848 119.600 0.101 0.000 2.653 295 M HA 0.510 4.990 4.480 0.000 0.000 0.259 295 M C 1.585 177.912 176.300 0.044 0.000 1.244 295 M CA 1.004 56.348 55.300 0.073 0.000 1.163 295 M CB 0.132 32.766 32.600 0.057 0.000 1.309 295 M HN 0.157 nan 8.290 nan 0.000 0.509 296 G N 2.179 110.992 108.800 0.022 0.000 2.565 296 G HA2 -0.262 3.698 3.960 0.000 0.000 0.295 296 G HA3 -0.262 3.698 3.960 0.000 0.000 0.295 296 G C -2.263 172.641 174.900 0.006 0.000 1.165 296 G CA 0.070 45.175 45.100 0.008 0.000 0.977 296 G HN 0.514 nan 8.290 nan 0.000 0.546 297 P HA 0.465 nan 4.420 nan 0.000 0.269 297 P C -0.169 177.132 177.300 0.001 0.000 1.252 297 P CA 0.679 63.781 63.100 0.002 0.000 0.780 297 P CB 0.580 32.282 31.700 0.004 0.000 0.829 298 V N 2.231 122.142 119.914 -0.004 0.000 2.876 298 V HA 0.658 4.778 4.120 0.000 0.000 0.312 298 V C 0.104 176.190 176.094 -0.013 0.000 1.085 298 V CA -1.301 60.995 62.300 -0.008 0.000 0.945 298 V CB 2.401 34.218 31.823 -0.009 0.000 1.017 298 V HN 0.478 nan 8.190 nan 0.000 0.428 299 R N 2.661 123.152 120.500 -0.016 0.000 2.457 299 R HA 0.539 4.879 4.340 0.000 0.000 0.284 299 R C 0.626 176.911 176.300 -0.026 0.000 1.024 299 R CA -0.762 55.327 56.100 -0.019 0.000 1.025 299 R CB 1.327 31.617 30.300 -0.017 0.000 1.063 299 R HN 0.639 nan 8.270 nan 0.000 0.493 300 L N 2.399 123.605 121.223 -0.028 0.000 2.051 300 L HA -0.254 4.086 4.340 0.000 0.000 0.214 300 L C 2.449 179.295 176.870 -0.041 0.000 1.076 300 L CA 2.051 56.870 54.840 -0.035 0.000 0.758 300 L CB -0.587 41.454 42.059 -0.030 0.000 0.890 300 L HN 0.873 nan 8.230 nan 0.000 0.433 301 K N -0.879 119.501 120.400 -0.033 0.000 2.044 301 K HA -0.228 4.092 4.320 0.000 0.000 0.210 301 K C 1.666 178.244 176.600 -0.036 0.000 1.049 301 K CA 1.992 58.261 56.287 -0.031 0.000 0.927 301 K CB -0.153 32.333 32.500 -0.024 0.000 0.713 301 K HN 0.378 nan 8.250 nan 0.000 0.443 302 D N -0.148 120.231 120.400 -0.035 0.000 2.224 302 D HA -0.087 4.553 4.640 0.000 0.000 0.205 302 D C 1.814 178.081 176.300 -0.054 0.000 0.965 302 D CA 0.668 54.647 54.000 -0.036 0.000 0.852 302 D CB 0.168 40.953 40.800 -0.026 0.000 0.947 302 D HN 0.061 nan 8.370 nan 0.000 0.494 303 V N 1.015 120.888 119.914 -0.068 0.000 2.407 303 V HA -0.110 4.010 4.120 0.000 0.000 0.245 303 V C 2.418 178.423 176.094 -0.148 0.000 1.041 303 V CA 1.080 63.316 62.300 -0.106 0.000 1.040 303 V CB -0.158 31.606 31.823 -0.099 0.000 0.671 303 V HN 0.082 nan 8.190 nan 0.000 0.455 304 E N 0.882 121.016 120.200 -0.111 0.000 2.058 304 E HA -0.255 4.095 4.350 0.000 0.000 0.194 304 E C 2.264 178.809 176.600 -0.092 0.000 0.997 304 E CA 1.921 58.258 56.400 -0.105 0.000 0.801 304 E CB -0.127 29.536 29.700 -0.062 0.000 0.746 304 E HN 0.911 nan 8.360 nan 0.000 0.450 305 E N 0.254 120.415 120.200 -0.065 0.000 2.208 305 E HA -0.002 4.348 4.350 0.000 0.000 0.193 305 E C 1.995 178.566 176.600 -0.049 0.000 0.988 305 E CA 0.903 57.276 56.400 -0.044 0.000 0.828 305 E CB -0.114 29.570 29.700 -0.027 0.000 0.763 305 E HN 0.123 nan 8.360 nan 0.000 0.478 306 A N 1.457 124.233 122.820 -0.073 0.000 1.898 306 A HA -0.211 4.109 4.320 0.000 0.000 0.216 306 A C 2.209 179.729 177.584 -0.106 0.000 1.181 306 A CA 1.570 53.563 52.037 -0.073 0.000 0.620 306 A CB -0.489 18.461 19.000 -0.082 0.000 0.819 306 A HN 0.272 nan 8.150 nan 0.000 0.442 307 Q N -1.406 118.255 119.800 -0.231 0.000 2.079 307 Q HA -0.228 4.112 4.340 0.000 0.000 0.200 307 Q C 2.313 178.287 176.000 -0.044 0.000 0.974 307 Q CA 1.662 57.244 55.803 -0.369 0.000 0.840 307 Q CB -0.124 28.191 28.738 -0.704 0.000 0.898 307 Q HN 0.690 nan 8.270 nan 0.000 0.430 308 Q N 0.836 120.619 119.800 -0.029 0.000 2.167 308 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 308 Q C 1.530 177.556 176.000 0.043 0.000 0.970 308 Q CA 1.375 57.197 55.803 0.032 0.000 0.855 308 Q CB 0.174 28.918 28.738 0.010 0.000 0.911 308 Q HN 0.142 nan 8.270 nan 0.000 0.438 309 K N -0.361 120.054 120.400 0.024 0.000 2.057 309 K HA -0.106 4.214 4.320 0.000 0.000 0.207 309 K C 1.876 178.506 176.600 0.050 0.000 1.049 309 K CA 1.453 57.756 56.287 0.027 0.000 0.931 309 K CB -0.130 32.380 32.500 0.016 0.000 0.714 309 K HN 0.260 nan 8.250 nan 0.000 0.440 310 I N 0.623 121.249 120.570 0.093 0.000 2.252 310 I HA -0.254 3.916 4.170 0.000 0.000 0.245 310 I C 2.168 178.361 176.117 0.127 0.000 1.102 310 I CA 1.061 62.445 61.300 0.140 0.000 1.385 310 I CB -0.251 37.916 38.000 0.278 0.000 1.064 310 I HN 0.145 nan 8.210 nan 0.000 0.414 311 I N 1.199 121.873 120.570 0.173 0.000 2.163 311 I HA -0.315 3.855 4.170 0.000 0.000 0.243 311 I C 2.147 178.270 176.117 0.009 0.000 1.085 311 I CA 1.392 62.783 61.300 0.151 0.000 1.347 311 I CB -0.488 37.655 38.000 0.239 0.000 1.044 311 I HN 0.315 nan 8.210 nan 0.000 0.408 312 N N 0.808 119.520 118.700 0.020 0.000 2.289 312 N HA -0.119 4.621 4.740 0.000 0.000 0.184 312 N C 1.815 177.303 175.510 -0.037 0.000 1.016 312 N CA 1.276 54.319 53.050 -0.012 0.000 0.872 312 N CB -0.215 38.274 38.487 0.003 0.000 0.973 312 N HN 0.418 nan 8.380 nan 0.000 0.433 313 I N 0.540 121.092 120.570 -0.030 0.000 2.406 313 I HA -0.116 4.054 4.170 0.000 0.000 0.249 313 I C 1.902 177.968 176.117 -0.084 0.000 1.122 313 I CA 0.632 61.909 61.300 -0.039 0.000 1.431 313 I CB -0.033 37.960 38.000 -0.013 0.000 1.087 313 I HN 0.010 nan 8.210 nan 0.000 0.424 314 I N 0.435 120.921 120.570 -0.140 0.000 2.252 314 I HA -0.262 3.908 4.170 0.000 0.000 0.245 314 I C 2.639 178.586 176.117 -0.283 0.000 1.102 314 I CA 1.291 62.431 61.300 -0.266 0.000 1.385 314 I CB -0.365 37.337 38.000 -0.498 0.000 1.064 314 I HN 0.147 nan 8.210 nan 0.000 0.414 315 R N 0.105 120.460 120.500 -0.242 0.000 2.092 315 R HA -0.113 4.227 4.340 0.000 0.000 0.231 315 R C 2.446 178.683 176.300 -0.105 0.000 1.119 315 R CA 0.975 56.972 56.100 -0.172 0.000 0.970 315 R CB -0.256 29.979 30.300 -0.110 0.000 0.864 315 R HN 0.301 nan 8.270 nan 0.000 0.440 316 R N 0.723 121.173 120.500 -0.083 0.000 2.090 316 R HA -0.001 4.339 4.340 0.000 0.000 0.228 316 R C 2.174 178.441 176.300 -0.056 0.000 1.110 316 R CA 0.834 56.901 56.100 -0.055 0.000 0.973 316 R CB -0.030 30.246 30.300 -0.041 0.000 0.869 316 R HN 0.197 nan 8.270 nan 0.000 0.440 317 L N 0.559 121.740 121.223 -0.071 0.000 2.093 317 L HA -0.154 4.186 4.340 0.000 0.000 0.208 317 L C 2.343 179.174 176.870 -0.065 0.000 1.085 317 L CA 1.412 56.215 54.840 -0.062 0.000 0.755 317 L CB -0.306 41.714 42.059 -0.066 0.000 0.904 317 L HN 0.254 nan 8.230 nan 0.000 0.435 318 E N 0.219 120.367 120.200 -0.087 0.000 2.216 318 E HA -0.215 4.135 4.350 0.000 0.000 0.192 318 E C 1.859 178.429 176.600 -0.050 0.000 0.988 318 E CA 0.968 57.324 56.400 -0.072 0.000 0.834 318 E CB -0.104 29.540 29.700 -0.092 0.000 0.772 318 E HN 0.361 nan 8.360 nan 0.000 0.479 319 E N -0.021 120.149 120.200 -0.050 0.000 2.077 319 E HA -0.144 4.206 4.350 0.000 0.000 0.193 319 E C 1.711 178.295 176.600 -0.027 0.000 0.989 319 E CA 1.148 57.528 56.400 -0.034 0.000 0.800 319 E CB -0.167 29.513 29.700 -0.033 0.000 0.746 319 E HN 0.466 nan 8.360 nan 0.000 0.452 320 A N -0.270 122.533 122.820 -0.028 0.000 2.238 320 A HA 0.182 4.502 4.320 0.000 0.000 0.208 320 A C 1.548 179.120 177.584 -0.020 0.000 1.177 320 A CA 0.939 52.963 52.037 -0.022 0.000 0.804 320 A CB -0.191 18.796 19.000 -0.022 0.000 0.823 320 A HN 0.374 nan 8.150 nan 0.000 0.482 321 G N -0.645 108.141 108.800 -0.023 0.000 2.149 321 G HA2 -0.279 3.680 3.960 0.000 0.000 0.235 321 G HA3 -0.279 3.680 3.960 0.000 0.000 0.235 321 G C 0.520 175.408 174.900 -0.019 0.000 1.018 321 G CA 0.835 45.924 45.100 -0.019 0.000 0.728 321 G HN 0.534 nan 8.290 nan 0.000 0.508 322 E N -0.377 119.809 120.200 -0.024 0.000 2.190 322 E HA 0.346 4.696 4.350 0.000 0.000 0.191 322 E C 1.492 178.078 176.600 -0.024 0.000 0.978 322 E CA 1.163 57.550 56.400 -0.023 0.000 0.839 322 E CB 0.085 29.770 29.700 -0.025 0.000 0.787 322 E HN 1.005 nan 8.360 nan 0.000 0.473 323 I N -3.763 116.788 120.570 -0.032 0.000 3.174 323 I HA 0.552 4.722 4.170 0.000 0.000 0.313 323 I C -0.950 175.151 176.117 -0.027 0.000 1.155 323 I CA -1.451 59.831 61.300 -0.030 0.000 0.977 323 I CB 2.208 40.181 38.000 -0.043 0.000 1.248 323 I HN -0.392 nan 8.210 nan 0.000 0.453 324 V N 3.373 123.279 119.914 -0.014 0.000 2.495 324 V HA 0.471 4.591 4.120 0.000 0.000 0.298 324 V C -0.122 175.982 176.094 0.017 0.000 1.031 324 V CA -0.457 61.842 62.300 -0.002 0.000 0.871 324 V CB 1.836 33.661 31.823 0.004 0.000 0.988 324 V HN 0.478 nan 8.190 nan 0.000 0.432 325 I N 4.141 124.731 120.570 0.033 0.000 2.307 325 I HA 0.323 4.493 4.170 0.000 0.000 0.289 325 I C 1.545 177.711 176.117 0.081 0.000 1.021 325 I CA -0.302 61.056 61.300 0.097 0.000 1.224 325 I CB 1.453 39.536 38.000 0.139 0.000 1.376 325 I HN 0.802 nan 8.210 nan 0.000 0.470 326 A N 6.967 129.829 122.820 0.070 0.000 1.894 326 A HA -0.234 4.086 4.320 0.000 0.000 0.220 326 A C 1.405 179.004 177.584 0.025 0.000 1.237 326 A CA 2.035 54.094 52.037 0.036 0.000 0.660 326 A CB -0.303 18.710 19.000 0.022 0.000 0.835 326 A HN 0.963 nan 8.150 nan 0.000 0.461 327 R N 0.000 120.515 120.500 0.026 0.000 2.786 327 R HA 0.000 4.340 4.340 0.000 0.000 0.208 327 R CA 0.000 56.108 56.100 0.014 0.000 0.921 327 R CB 0.000 30.311 30.300 0.018 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535