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 3obv_1_B DATA FIRST_RESID 132 DATA SEQUENCE SSRSAMMYIQ ELRSGLRDMH LLSCLESLRV SLNNNPVSWV QTFGAEGLAS DATA SEQUENCE LLDILKRLHD EXXXXXXXYD SRNQHEIIRC LKAFMNNKFG IKTMLETEEG DATA SEQUENCE ILLLVRAMDP AVPNMMIDAA KLLSALCILP QPEDMNERVL EAMTERAEMD DATA SEQUENCE EVERFQPLLD GLKSGTSIAL KVGCLQLINA LITPAEELDF RVHIRSELMR DATA SEQUENCE LGLHQVLQEL REIENEDMKV QLCVFDEQGD EDFFDLKGRL DDIRMEMDDF DATA SEQUENCE GEVFQIILNT VKDSKAEPHF LSILQHLLLV RNDYEARPQY YKLIEECVSQ DATA SEQUENCE IVLHKNGTDP DFKCRHLQID IERLVD 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 132 S HA 0.000 nan 4.470 nan 0.000 0.327 132 S C 0.000 174.853 174.600 0.421 0.000 1.055 132 S CA 0.000 58.360 58.200 0.267 0.000 1.107 132 S CB 0.000 63.330 63.200 0.216 0.000 0.593 133 S N 0.927 116.770 115.700 0.238 0.000 2.496 133 S HA 0.127 4.598 4.470 0.001 0.000 0.224 133 S C 1.719 176.332 174.600 0.022 0.000 0.996 133 S CA 1.212 59.461 58.200 0.082 0.000 0.927 133 S CB -0.138 63.081 63.200 0.031 0.000 0.774 133 S HN 0.386 nan 8.310 nan 0.000 0.524 134 R N 1.934 122.470 120.500 0.060 0.000 2.092 134 R HA 0.035 4.375 4.340 0.001 0.000 0.231 134 R C 2.159 178.473 176.300 0.023 0.000 1.119 134 R CA 2.061 58.177 56.100 0.025 0.000 0.970 134 R CB -0.696 29.620 30.300 0.026 0.000 0.864 134 R HN 0.450 nan 8.270 nan 0.000 0.440 135 S N -1.324 114.422 115.700 0.078 0.000 2.603 135 S HA 0.203 4.673 4.470 0.001 0.000 0.220 135 S C 1.722 176.372 174.600 0.083 0.000 0.967 135 S CA 0.258 58.475 58.200 0.028 0.000 0.920 135 S CB 0.404 63.626 63.200 0.036 0.000 0.773 135 S HN 0.345 nan 8.310 nan 0.000 0.529 136 A N 2.285 125.178 122.820 0.121 0.000 1.903 136 A HA 0.290 4.610 4.320 0.001 0.000 0.213 136 A C 2.123 179.743 177.584 0.061 0.000 1.185 136 A CA 0.943 53.009 52.037 0.048 0.000 0.628 136 A CB -0.676 17.883 19.000 -0.736 0.000 0.830 136 A HN 0.570 nan 8.150 nan 0.000 0.446 137 M N -0.922 118.653 119.600 -0.041 0.000 2.267 137 M HA -0.160 4.320 4.480 0.001 0.000 0.263 137 M C 1.787 178.084 176.300 -0.005 0.000 1.063 137 M CA 1.634 56.908 55.300 -0.043 0.000 1.090 137 M CB -0.264 32.305 32.600 -0.052 0.000 1.392 137 M HN 0.331 nan 8.290 nan 0.000 0.422 138 M N -0.604 118.994 119.600 -0.003 0.000 2.123 138 M HA -0.162 4.319 4.480 0.001 0.000 0.263 138 M C 2.045 178.363 176.300 0.030 0.000 1.069 138 M CA 1.644 56.924 55.300 -0.035 0.000 1.133 138 M CB -1.279 31.248 32.600 -0.122 0.000 1.356 138 M HN 0.266 nan 8.290 nan 0.000 0.415 139 Y N 1.252 121.643 120.300 0.153 0.000 2.062 139 Y HA -0.266 4.285 4.550 0.001 0.000 0.276 139 Y C 2.421 178.412 175.900 0.152 0.000 1.189 139 Y CA 1.713 59.952 58.100 0.231 0.000 1.130 139 Y CB -1.125 37.621 38.460 0.477 0.000 0.959 139 Y HN 0.205 nan 8.280 nan 0.000 0.499 140 I N -0.309 120.389 120.570 0.214 0.000 2.315 140 I HA -0.377 3.793 4.170 0.001 0.000 0.251 140 I C 2.444 178.576 176.117 0.024 0.000 1.125 140 I CA 1.907 63.205 61.300 -0.003 0.000 1.392 140 I CB -0.529 37.381 38.000 -0.150 0.000 1.065 140 I HN 0.398 nan 8.210 nan 0.000 0.424 141 Q N 0.783 120.607 119.800 0.040 0.000 2.302 141 Q HA -0.106 4.234 4.340 0.001 0.000 0.202 141 Q C 1.919 177.944 176.000 0.042 0.000 0.936 141 Q CA 0.550 56.366 55.803 0.022 0.000 0.886 141 Q CB 0.318 29.058 28.738 0.003 0.000 0.986 141 Q HN 0.550 nan 8.270 nan 0.000 0.487 142 E N 0.496 120.744 120.200 0.080 0.000 2.072 142 E HA -0.144 4.207 4.350 0.001 0.000 0.190 142 E C 2.052 178.717 176.600 0.108 0.000 0.982 142 E CA 0.885 57.341 56.400 0.094 0.000 0.803 142 E CB -0.020 29.759 29.700 0.133 0.000 0.755 142 E HN 0.362 nan 8.360 nan 0.000 0.453 143 L N 0.485 121.790 121.223 0.137 0.000 2.191 143 L HA -0.109 4.231 4.340 0.001 0.000 0.212 143 L C 2.181 179.088 176.870 0.060 0.000 1.103 143 L CA 0.992 55.899 54.840 0.111 0.000 0.769 143 L CB -0.309 41.826 42.059 0.127 0.000 0.908 143 L HN 0.006 nan 8.230 nan 0.000 0.438 144 R N -0.429 120.097 120.500 0.043 0.000 2.359 144 R HA 0.047 4.388 4.340 0.001 0.000 0.231 144 R C 1.965 178.276 176.300 0.019 0.000 0.913 144 R CA 0.611 56.723 56.100 0.019 0.000 1.075 144 R CB 0.155 30.456 30.300 0.002 0.000 1.087 144 R HN 0.363 nan 8.270 nan 0.000 0.515 145 S N -0.850 114.867 115.700 0.028 0.000 2.548 145 S HA 0.130 4.601 4.470 0.001 0.000 0.215 145 S C 1.266 175.881 174.600 0.024 0.000 0.976 145 S CA 0.287 58.500 58.200 0.021 0.000 0.908 145 S CB 0.761 63.972 63.200 0.020 0.000 0.781 145 S HN 0.373 nan 8.310 nan 0.000 0.519 146 G N 1.414 110.234 108.800 0.033 0.000 2.203 146 G HA2 -0.190 3.771 3.960 0.001 0.000 0.231 146 G HA3 -0.190 3.771 3.960 0.001 0.000 0.231 146 G C -0.184 174.746 174.900 0.051 0.000 1.058 146 G CA -0.082 45.040 45.100 0.036 0.000 0.781 146 G HN 0.512 nan 8.290 nan 0.000 0.496 147 L N -0.184 121.078 121.223 0.064 0.000 2.483 147 L HA 0.490 4.831 4.340 0.001 0.000 0.276 147 L C 1.228 178.160 176.870 0.102 0.000 1.213 147 L CA 0.002 54.898 54.840 0.093 0.000 0.843 147 L CB 0.323 42.448 42.059 0.110 0.000 1.107 147 L HN 0.238 nan 8.230 nan 0.000 0.487 148 R N 0.841 121.421 120.500 0.134 0.000 2.885 148 R HA 0.358 4.699 4.340 0.001 0.000 0.260 148 R C -0.389 175.978 176.300 0.111 0.000 1.107 148 R CA -0.957 55.211 56.100 0.112 0.000 0.978 148 R CB 0.744 31.105 30.300 0.102 0.000 1.227 148 R HN 0.659 nan 8.270 nan 0.000 0.473 149 D N 0.369 120.828 120.400 0.098 0.000 3.852 149 D HA -0.272 4.369 4.640 0.001 0.000 0.164 149 D C 1.548 177.865 176.300 0.029 0.000 0.807 149 D CA 2.001 56.050 54.000 0.083 0.000 0.906 149 D CB -0.369 40.463 40.800 0.054 0.000 0.424 149 D HN 0.404 nan 8.370 nan 0.000 0.365 150 M N -0.348 119.208 119.600 -0.073 0.000 2.492 150 M HA -0.016 4.464 4.480 0.001 0.000 0.262 150 M C 2.062 178.313 176.300 -0.083 0.000 1.090 150 M CA 1.387 56.626 55.300 -0.102 0.000 1.110 150 M CB -1.210 31.293 32.600 -0.162 0.000 1.407 150 M HN 0.348 nan 8.290 nan 0.000 0.470 151 H N 0.075 119.174 119.070 0.047 0.000 2.307 151 H HA -0.073 4.483 4.556 0.001 0.000 0.303 151 H C 2.019 177.382 175.328 0.059 0.000 1.073 151 H CA 1.058 57.135 56.048 0.048 0.000 1.338 151 H CB -0.063 29.725 29.762 0.044 0.000 1.389 151 H HN 0.151 nan 8.280 nan 0.000 0.503 152 L N 0.795 122.128 121.223 0.184 0.000 2.089 152 L HA -0.182 4.159 4.340 0.001 0.000 0.213 152 L C 2.076 179.009 176.870 0.104 0.000 1.079 152 L CA 1.310 56.227 54.840 0.129 0.000 0.758 152 L CB -0.664 41.457 42.059 0.103 0.000 0.891 152 L HN 0.251 nan 8.230 nan 0.000 0.433 153 L N -0.589 120.683 121.223 0.082 0.000 2.005 153 L HA -0.151 4.189 4.340 0.001 0.000 0.207 153 L C 2.785 179.691 176.870 0.059 0.000 1.072 153 L CA 2.150 57.024 54.840 0.058 0.000 0.744 153 L CB -1.016 41.065 42.059 0.037 0.000 0.895 153 L HN 0.597 nan 8.230 nan 0.000 0.433 154 S N -1.978 113.765 115.700 0.071 0.000 2.447 154 S HA -0.224 4.246 4.470 0.001 0.000 0.233 154 S C 2.260 176.923 174.600 0.104 0.000 1.006 154 S CA 0.901 59.146 58.200 0.075 0.000 0.957 154 S CB -1.688 61.560 63.200 0.081 0.000 0.773 154 S HN 0.667 nan 8.310 nan 0.000 0.507 155 C N 1.111 120.490 119.300 0.132 0.000 2.475 155 C HA 0.277 4.738 4.460 0.001 0.000 0.279 155 C C 2.454 177.542 174.990 0.162 0.000 1.322 155 C CA 0.226 59.357 59.018 0.188 0.000 1.734 155 C CB -1.585 26.275 27.740 0.201 0.000 2.005 155 C HN 0.652 nan 8.230 nan 0.000 0.495 156 L N 0.774 122.051 121.223 0.090 0.000 2.156 156 L HA -0.034 4.306 4.340 0.001 0.000 0.208 156 L C 2.808 179.672 176.870 -0.010 0.000 1.095 156 L CA 1.580 56.434 54.840 0.024 0.000 0.770 156 L CB -0.695 41.379 42.059 0.025 0.000 0.914 156 L HN 0.437 nan 8.230 nan 0.000 0.439 157 E N -0.587 119.621 120.200 0.013 0.000 2.072 157 E HA -0.200 4.150 4.350 0.001 0.000 0.191 157 E C 2.318 178.914 176.600 -0.006 0.000 0.985 157 E CA 1.386 57.782 56.400 -0.008 0.000 0.801 157 E CB -0.073 29.628 29.700 0.001 0.000 0.750 157 E HN 0.301 nan 8.360 nan 0.000 0.452 158 S N 1.026 116.753 115.700 0.045 0.000 2.345 158 S HA -0.140 4.330 4.470 0.001 0.000 0.220 158 S C 2.045 176.650 174.600 0.008 0.000 1.031 158 S CA 0.745 58.993 58.200 0.080 0.000 0.996 158 S CB -0.231 63.085 63.200 0.193 0.000 0.882 158 S HN 0.187 nan 8.310 nan 0.000 0.445 159 L N 2.601 123.765 121.223 -0.098 0.000 2.089 159 L HA -0.135 4.205 4.340 0.001 0.000 0.213 159 L C 2.396 179.065 176.870 -0.335 0.000 1.079 159 L CA 2.173 56.701 54.840 -0.520 0.000 0.758 159 L CB -1.020 40.706 42.059 -0.555 0.000 0.891 159 L HN 0.346 nan 8.230 nan 0.000 0.433 160 R N -0.930 119.458 120.500 -0.187 0.000 2.070 160 R HA -0.137 4.203 4.340 0.001 0.000 0.232 160 R C 2.078 178.292 176.300 -0.143 0.000 1.138 160 R CA 2.253 58.269 56.100 -0.140 0.000 0.936 160 R CB -0.400 29.846 30.300 -0.089 0.000 0.839 160 R HN 0.382 nan 8.270 nan 0.000 0.429 161 V N 0.663 120.504 119.914 -0.122 0.000 2.407 161 V HA -0.207 3.913 4.120 0.001 0.000 0.248 161 V C 2.329 178.299 176.094 -0.207 0.000 1.055 161 V CA 1.993 64.217 62.300 -0.126 0.000 1.049 161 V CB -0.428 31.344 31.823 -0.085 0.000 0.662 161 V HN 0.357 nan 8.190 nan 0.000 0.455 162 S N 0.316 115.856 115.700 -0.267 0.000 2.370 162 S HA -0.130 4.340 4.470 0.001 0.000 0.226 162 S C 1.891 176.108 174.600 -0.639 0.000 1.033 162 S CA 1.593 59.474 58.200 -0.532 0.000 1.011 162 S CB -0.358 62.529 63.200 -0.521 0.000 0.852 162 S HN 0.494 nan 8.310 nan 0.000 0.457 163 L N 1.326 122.323 121.223 -0.377 0.000 2.156 163 L HA 0.027 4.368 4.340 0.001 0.000 0.208 163 L C 1.893 178.684 176.870 -0.133 0.000 1.095 163 L CA 0.691 55.419 54.840 -0.187 0.000 0.770 163 L CB -0.371 41.631 42.059 -0.095 0.000 0.914 163 L HN 0.196 nan 8.230 nan 0.000 0.439 164 N N -0.452 118.164 118.700 -0.141 0.000 2.521 164 N HA -0.057 4.684 4.740 0.001 0.000 0.188 164 N C 1.088 176.533 175.510 -0.107 0.000 1.146 164 N CA 0.593 53.585 53.050 -0.097 0.000 0.893 164 N CB 0.124 38.563 38.487 -0.081 0.000 0.975 164 N HN 0.396 nan 8.380 nan 0.000 0.451 165 N N -0.698 117.904 118.700 -0.164 0.000 2.324 165 N HA 0.071 4.811 4.740 0.001 0.000 0.235 165 N C -0.608 174.796 175.510 -0.178 0.000 1.162 165 N CA -0.110 52.846 53.050 -0.157 0.000 0.834 165 N CB 0.501 38.889 38.487 -0.164 0.000 1.354 165 N HN 0.068 nan 8.380 nan 0.000 0.471 166 N N 2.822 121.353 118.700 -0.281 0.000 2.515 166 N HA 0.284 5.024 4.740 0.001 0.000 0.279 166 N C -2.290 173.185 175.510 -0.059 0.000 1.164 166 N CA -0.881 52.021 53.050 -0.247 0.000 0.982 166 N CB 0.181 38.297 38.487 -0.617 0.000 1.170 166 N HN 0.131 nan 8.380 nan 0.000 0.474 167 P HA 0.016 nan 4.420 nan 0.000 0.270 167 P C 1.013 178.371 177.300 0.098 0.000 1.223 167 P CA -0.335 62.794 63.100 0.049 0.000 0.785 167 P CB 0.774 32.505 31.700 0.052 0.000 0.923 168 V N 1.754 121.702 119.914 0.057 0.000 2.311 168 V HA -0.334 3.787 4.120 0.001 0.000 0.256 168 V C 2.738 178.860 176.094 0.046 0.000 1.077 168 V CA 3.038 65.366 62.300 0.047 0.000 1.067 168 V CB -1.667 30.162 31.823 0.008 0.000 0.659 168 V HN 0.835 nan 8.190 nan 0.000 0.451 169 S N -1.612 114.112 115.700 0.039 0.000 2.419 169 S HA -0.319 4.151 4.470 0.001 0.000 0.235 169 S C 1.628 176.271 174.600 0.072 0.000 1.019 169 S CA 1.769 59.974 58.200 0.008 0.000 0.982 169 S CB -0.906 62.305 63.200 0.018 0.000 0.789 169 S HN 0.775 nan 8.310 nan 0.000 0.490 170 W N 1.653 122.950 121.300 -0.007 0.000 2.418 170 W HA 0.043 4.703 4.660 0.001 0.000 0.292 170 W C 2.030 178.605 176.519 0.093 0.000 1.213 170 W CA 0.977 58.349 57.345 0.045 0.000 1.283 170 W CB -0.145 29.346 29.460 0.052 0.000 1.119 170 W HN 0.126 nan 8.180 nan 0.000 0.542 171 V N 0.483 120.633 119.914 0.394 0.000 2.453 171 V HA -0.307 3.814 4.120 0.001 0.000 0.247 171 V C 2.184 178.399 176.094 0.201 0.000 1.048 171 V CA 2.127 64.641 62.300 0.357 0.000 1.049 171 V CB -0.875 31.092 31.823 0.241 0.000 0.672 171 V HN 0.204 nan 8.190 nan 0.000 0.457 172 Q N -0.501 119.241 119.800 -0.097 0.000 2.181 172 Q HA -0.194 4.147 4.340 0.001 0.000 0.205 172 Q C 2.203 178.124 176.000 -0.131 0.000 0.980 172 Q CA 1.962 57.526 55.803 -0.398 0.000 0.862 172 Q CB -0.212 28.139 28.738 -0.646 0.000 0.905 172 Q HN 0.586 nan 8.270 nan 0.000 0.429 173 T N -0.140 114.338 114.554 -0.125 0.000 3.055 173 T HA -0.053 4.297 4.350 0.001 0.000 0.265 173 T C 1.001 175.595 174.700 -0.177 0.000 1.111 173 T CA 0.383 62.373 62.100 -0.184 0.000 1.118 173 T CB -0.086 68.613 68.868 -0.282 0.000 0.909 173 T HN 0.249 nan 8.240 nan 0.000 0.501 174 F N 1.776 121.578 119.950 -0.247 0.000 2.179 174 F HA 0.363 4.890 4.527 0.001 0.000 0.292 174 F C 1.528 177.386 175.800 0.096 0.000 1.089 174 F CA 0.910 58.844 58.000 -0.112 0.000 1.295 174 F CB -0.563 38.433 39.000 -0.006 0.000 1.041 174 F HN 0.307 nan 8.300 nan 0.000 0.487 175 G N 0.140 109.194 108.800 0.423 0.000 2.806 175 G HA2 -0.207 3.753 3.960 0.001 0.000 0.236 175 G HA3 -0.207 3.753 3.960 0.001 0.000 0.236 175 G C 0.842 175.915 174.900 0.289 0.000 1.387 175 G CA -0.049 45.316 45.100 0.441 0.000 0.884 175 G HN 0.968 nan 8.290 nan 0.000 0.560 176 A N -0.958 122.013 122.820 0.252 0.000 1.908 176 A HA -0.032 4.289 4.320 0.001 0.000 0.218 176 A C 2.136 179.677 177.584 -0.073 0.000 1.181 176 A CA 2.414 54.497 52.037 0.077 0.000 0.627 176 A CB -0.517 18.526 19.000 0.071 0.000 0.818 176 A HN 0.864 nan 8.150 nan 0.000 0.445 177 E N -0.959 119.183 120.200 -0.097 0.000 2.204 177 E HA -0.114 4.236 4.350 0.001 0.000 0.195 177 E C 1.970 178.412 176.600 -0.264 0.000 0.990 177 E CA 0.707 57.017 56.400 -0.149 0.000 0.821 177 E CB -0.237 29.386 29.700 -0.127 0.000 0.750 177 E HN 0.651 nan 8.360 nan 0.000 0.477 178 G N 0.876 109.389 108.800 -0.478 0.000 2.492 178 G HA2 -0.143 3.817 3.960 0.001 0.000 0.214 178 G HA3 -0.143 3.817 3.960 0.001 0.000 0.214 178 G C 1.489 176.158 174.900 -0.386 0.000 1.147 178 G CA -0.072 44.510 45.100 -0.864 0.000 0.809 178 G HN 0.109 nan 8.290 nan 0.000 0.533 179 L N 1.790 122.834 121.223 -0.298 0.000 2.012 179 L HA 0.036 4.377 4.340 0.001 0.000 0.210 179 L C 3.021 179.780 176.870 -0.185 0.000 1.073 179 L CA 2.333 56.978 54.840 -0.324 0.000 0.748 179 L CB -0.707 41.046 42.059 -0.511 0.000 0.891 179 L HN 0.222 nan 8.230 nan 0.000 0.431 180 A N -1.680 121.046 122.820 -0.158 0.000 1.986 180 A HA -0.216 4.104 4.320 0.001 0.000 0.220 180 A C 2.347 179.880 177.584 -0.085 0.000 1.171 180 A CA 2.187 54.159 52.037 -0.107 0.000 0.640 180 A CB -0.810 18.135 19.000 -0.092 0.000 0.811 180 A HN 0.591 nan 8.150 nan 0.000 0.451 181 S N -0.549 115.100 115.700 -0.084 0.000 2.425 181 S HA 0.097 4.567 4.470 0.001 0.000 0.225 181 S C 1.748 176.340 174.600 -0.014 0.000 1.024 181 S CA 0.725 58.899 58.200 -0.043 0.000 0.951 181 S CB -0.314 62.863 63.200 -0.038 0.000 0.796 181 S HN 0.507 nan 8.310 nan 0.000 0.498 182 L N 1.360 122.582 121.223 -0.003 0.000 2.012 182 L HA -0.110 4.230 4.340 0.001 0.000 0.210 182 L C 2.130 178.972 176.870 -0.047 0.000 1.073 182 L CA 1.277 56.114 54.840 -0.005 0.000 0.748 182 L CB -0.568 41.482 42.059 -0.014 0.000 0.891 182 L HN 0.314 nan 8.230 nan 0.000 0.431 183 L N -0.921 120.260 121.223 -0.071 0.000 2.217 183 L HA -0.166 4.174 4.340 0.001 0.000 0.211 183 L C 2.008 178.829 176.870 -0.080 0.000 1.107 183 L CA 0.661 55.449 54.840 -0.087 0.000 0.783 183 L CB -0.569 41.439 42.059 -0.085 0.000 0.919 183 L HN 0.265 nan 8.230 nan 0.000 0.442 184 D N 0.365 120.730 120.400 -0.059 0.000 2.149 184 D HA -0.082 4.558 4.640 0.001 0.000 0.201 184 D C 2.307 178.580 176.300 -0.044 0.000 0.972 184 D CA 1.085 55.056 54.000 -0.047 0.000 0.835 184 D CB 0.144 40.923 40.800 -0.035 0.000 0.966 184 D HN 0.285 nan 8.370 nan 0.000 0.476 185 I N 0.193 120.740 120.570 -0.038 0.000 2.233 185 I HA -0.202 3.968 4.170 0.001 0.000 0.243 185 I C 2.241 178.324 176.117 -0.057 0.000 1.093 185 I CA 0.314 61.599 61.300 -0.026 0.000 1.380 185 I CB -0.050 37.949 38.000 -0.002 0.000 1.067 185 I HN -0.005 nan 8.210 nan 0.000 0.413 186 L N 1.305 122.467 121.223 -0.102 0.000 2.043 186 L HA -0.269 4.071 4.340 0.001 0.000 0.212 186 L C 2.452 179.138 176.870 -0.306 0.000 1.075 186 L CA 1.957 56.666 54.840 -0.219 0.000 0.752 186 L CB -0.714 41.191 42.059 -0.257 0.000 0.891 186 L HN 0.126 nan 8.230 nan 0.000 0.432 187 K N -1.044 119.241 120.400 -0.193 0.000 2.155 187 K HA -0.194 4.126 4.320 0.001 0.000 0.203 187 K C 2.386 178.958 176.600 -0.046 0.000 1.052 187 K CA 1.054 57.264 56.287 -0.128 0.000 0.948 187 K CB -0.075 32.379 32.500 -0.078 0.000 0.728 187 K HN 0.252 nan 8.250 nan 0.000 0.448 188 R N 0.679 121.157 120.500 -0.037 0.000 2.075 188 R HA -0.079 4.261 4.340 0.001 0.000 0.232 188 R C 2.251 178.559 176.300 0.012 0.000 1.126 188 R CA 1.142 57.237 56.100 -0.008 0.000 0.963 188 R CB -0.191 30.106 30.300 -0.006 0.000 0.858 188 R HN 0.187 nan 8.270 nan 0.000 0.435 189 L N -0.574 120.659 121.223 0.016 0.000 1.994 189 L HA -0.205 4.136 4.340 0.001 0.000 0.208 189 L C 2.477 179.427 176.870 0.133 0.000 1.071 189 L CA 1.706 56.580 54.840 0.057 0.000 0.745 189 L CB -0.842 41.262 42.059 0.075 0.000 0.892 189 L HN 0.425 nan 8.230 nan 0.000 0.431 190 H N -0.347 118.709 119.070 -0.023 0.000 2.319 190 H HA -0.204 4.353 4.556 0.001 0.000 0.297 190 H C 1.898 177.210 175.328 -0.025 0.000 1.097 190 H CA 1.199 57.233 56.048 -0.023 0.000 1.285 190 H CB 0.064 29.817 29.762 -0.016 0.000 1.368 190 H HN 0.385 nan 8.280 nan 0.000 0.495 191 D N 0.771 121.236 120.400 0.109 0.000 2.149 191 D HA -0.078 4.563 4.640 0.001 0.000 0.198 191 D C 0.884 177.195 176.300 0.018 0.000 0.990 191 D CA 0.969 54.997 54.000 0.046 0.000 0.839 191 D CB -0.134 40.682 40.800 0.028 0.000 0.948 191 D HN 0.547 nan 8.370 nan 0.000 0.460 201 D N 1.437 121.700 120.400 -0.230 0.000 2.271 201 D HA -0.155 4.486 4.640 0.001 0.000 0.207 201 D C 1.761 178.077 176.300 0.027 0.000 0.983 201 D CA 1.692 55.628 54.000 -0.106 0.000 0.878 201 D CB 0.145 40.875 40.800 -0.117 0.000 0.920 201 D HN 0.507 nan 8.370 nan 0.000 0.479 202 S N 0.598 116.326 115.700 0.047 0.000 2.378 202 S HA -0.254 4.216 4.470 0.001 0.000 0.229 202 S C 1.902 176.579 174.600 0.128 0.000 1.052 202 S CA 1.261 59.511 58.200 0.082 0.000 1.084 202 S CB -0.122 63.129 63.200 0.085 0.000 0.950 202 S HN 0.363 nan 8.310 nan 0.000 0.440 203 R N 1.076 121.649 120.500 0.122 0.000 2.083 203 R HA -0.054 4.286 4.340 0.001 0.000 0.237 203 R C 2.197 178.552 176.300 0.091 0.000 1.137 203 R CA 1.501 57.662 56.100 0.102 0.000 0.951 203 R CB -0.464 29.882 30.300 0.077 0.000 0.851 203 R HN 0.352 nan 8.270 nan 0.000 0.434 204 N N 0.921 119.674 118.700 0.088 0.000 2.069 204 N HA -0.176 4.564 4.740 0.001 0.000 0.191 204 N C 1.836 177.398 175.510 0.087 0.000 1.031 204 N CA 1.446 54.541 53.050 0.076 0.000 0.852 204 N CB -0.225 38.304 38.487 0.069 0.000 1.018 204 N HN 0.376 nan 8.380 nan 0.000 0.423 205 Q N -0.249 119.616 119.800 0.109 0.000 2.020 205 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 205 Q C 1.987 178.087 176.000 0.168 0.000 0.982 205 Q CA 1.374 57.258 55.803 0.134 0.000 0.838 205 Q CB -0.430 28.411 28.738 0.173 0.000 0.899 205 Q HN 0.628 nan 8.270 nan 0.000 0.423 206 H N 0.166 119.268 119.070 0.053 0.000 2.319 206 H HA -0.203 4.353 4.556 0.001 0.000 0.297 206 H C 2.122 177.467 175.328 0.029 0.000 1.097 206 H CA 1.362 57.435 56.048 0.041 0.000 1.285 206 H CB 0.324 30.105 29.762 0.033 0.000 1.368 206 H HN 0.159 nan 8.280 nan 0.000 0.495 207 E N 0.810 121.068 120.200 0.095 0.000 2.058 207 E HA -0.161 4.189 4.350 0.001 0.000 0.194 207 E C 2.296 178.919 176.600 0.037 0.000 0.997 207 E CA 1.504 57.906 56.400 0.003 0.000 0.801 207 E CB -0.288 29.405 29.700 -0.012 0.000 0.746 207 E HN 0.574 nan 8.360 nan 0.000 0.450 208 I N 0.468 121.071 120.570 0.054 0.000 2.315 208 I HA -0.283 3.887 4.170 0.001 0.000 0.251 208 I C 1.797 177.943 176.117 0.049 0.000 1.125 208 I CA 0.656 61.977 61.300 0.034 0.000 1.392 208 I CB -0.398 37.616 38.000 0.024 0.000 1.065 208 I HN 0.221 nan 8.210 nan 0.000 0.424 209 I N 0.725 121.355 120.570 0.100 0.000 2.394 209 I HA -0.196 3.975 4.170 0.001 0.000 0.251 209 I C 2.558 178.740 176.117 0.108 0.000 1.136 209 I CA 1.452 62.820 61.300 0.113 0.000 1.425 209 I CB -1.071 37.018 38.000 0.148 0.000 1.079 209 I HN 0.294 nan 8.210 nan 0.000 0.425 210 R N -0.410 120.150 120.500 0.101 0.000 2.148 210 R HA -0.056 4.284 4.340 0.001 0.000 0.223 210 R C 2.390 178.706 176.300 0.026 0.000 1.088 210 R CA 1.124 57.257 56.100 0.054 0.000 0.985 210 R CB -0.419 29.879 30.300 -0.003 0.000 0.880 210 R HN 0.328 nan 8.270 nan 0.000 0.451 211 C N 0.845 120.152 119.300 0.012 0.000 2.466 211 C HA 0.034 4.495 4.460 0.001 0.000 0.278 211 C C 2.599 177.624 174.990 0.059 0.000 1.288 211 C CA 0.300 59.312 59.018 -0.011 0.000 1.722 211 C CB -0.788 26.912 27.740 -0.067 0.000 2.017 211 C HN 0.414 nan 8.230 nan 0.000 0.488 212 L N 1.172 122.434 121.223 0.065 0.000 2.042 212 L HA -0.214 4.126 4.340 0.001 0.000 0.210 212 L C 2.723 179.685 176.870 0.153 0.000 1.076 212 L CA 1.805 56.714 54.840 0.115 0.000 0.749 212 L CB -0.687 41.415 42.059 0.071 0.000 0.893 212 L HN 0.421 nan 8.230 nan 0.000 0.432 213 K N 0.359 120.818 120.400 0.100 0.000 2.026 213 K HA -0.201 4.120 4.320 0.001 0.000 0.208 213 K C 2.130 178.776 176.600 0.077 0.000 1.048 213 K CA 1.409 57.745 56.287 0.082 0.000 0.929 213 K CB -0.102 32.435 32.500 0.062 0.000 0.713 213 K HN 0.251 nan 8.250 nan 0.000 0.439 214 A N 1.142 124.003 122.820 0.068 0.000 1.858 214 A HA -0.183 4.137 4.320 0.001 0.000 0.216 214 A C 2.041 179.681 177.584 0.092 0.000 1.190 214 A CA 1.548 53.615 52.037 0.050 0.000 0.617 214 A CB -1.048 17.959 19.000 0.012 0.000 0.827 214 A HN 0.538 nan 8.150 nan 0.000 0.443 215 F N 1.293 121.245 119.950 0.002 0.000 2.115 215 F HA -0.220 4.307 4.527 0.001 0.000 0.300 215 F C 1.958 177.802 175.800 0.072 0.000 1.092 215 F CA 2.187 60.217 58.000 0.050 0.000 1.245 215 F CB -0.171 38.862 39.000 0.054 0.000 0.995 215 F HN 0.335 nan 8.300 nan 0.000 0.481 216 M N -0.762 118.908 119.600 0.116 0.000 2.738 216 M HA 0.283 4.763 4.480 0.001 0.000 0.295 216 M C 0.348 176.645 176.300 -0.005 0.000 1.266 216 M CA 0.138 55.445 55.300 0.012 0.000 0.985 216 M CB -0.367 32.306 32.600 0.123 0.000 1.365 216 M HN -0.036 nan 8.290 nan 0.000 0.492 217 N N 3.201 121.892 118.700 -0.014 0.000 2.346 217 N HA 0.099 4.840 4.740 0.001 0.000 0.225 217 N C -1.360 174.140 175.510 -0.017 0.000 1.144 217 N CA -0.032 53.014 53.050 -0.007 0.000 0.837 217 N CB 0.186 38.674 38.487 0.002 0.000 1.069 217 N HN 0.768 nan 8.380 nan 0.000 0.487 218 N N -1.618 117.062 118.700 -0.034 0.000 2.598 218 N HA 0.074 4.814 4.740 0.001 0.000 0.263 218 N C -0.063 175.443 175.510 -0.007 0.000 1.254 218 N CA -0.505 52.538 53.050 -0.011 0.000 0.863 218 N CB 1.161 39.649 38.487 0.002 0.000 1.586 218 N HN -0.203 nan 8.380 nan 0.000 0.491 219 K N -0.038 120.375 120.400 0.021 0.000 2.218 219 K HA -0.167 4.153 4.320 0.001 0.000 0.205 219 K C 1.356 177.976 176.600 0.034 0.000 1.046 219 K CA 1.579 57.880 56.287 0.024 0.000 0.933 219 K CB -0.312 32.210 32.500 0.036 0.000 0.728 219 K HN 0.448 nan 8.250 nan 0.000 0.454 220 F N 1.504 121.405 119.950 -0.083 0.000 2.113 220 F HA -0.073 4.454 4.527 0.001 0.000 0.297 220 F C 2.232 177.942 175.800 -0.151 0.000 1.103 220 F CA 1.713 59.656 58.000 -0.095 0.000 1.248 220 F CB -0.739 38.200 39.000 -0.102 0.000 0.999 220 F HN -0.022 nan 8.300 nan 0.000 0.475 221 G N 1.169 109.735 108.800 -0.391 0.000 2.480 221 G HA2 -0.253 3.708 3.960 0.001 0.000 0.216 221 G HA3 -0.253 3.708 3.960 0.001 0.000 0.216 221 G C 1.850 176.622 174.900 -0.215 0.000 1.200 221 G CA 1.318 46.005 45.100 -0.689 0.000 0.782 221 G HN 0.463 nan 8.290 nan 0.000 0.554 222 I N 0.496 120.995 120.570 -0.117 0.000 2.091 222 I HA -0.295 3.875 4.170 0.001 0.000 0.240 222 I C 2.861 178.946 176.117 -0.054 0.000 1.046 222 I CA 1.814 63.091 61.300 -0.037 0.000 1.306 222 I CB -0.300 37.685 38.000 -0.024 0.000 1.018 222 I HN 0.147 nan 8.210 nan 0.000 0.404 223 K N 0.062 120.402 120.400 -0.100 0.000 2.074 223 K HA -0.200 4.121 4.320 0.001 0.000 0.209 223 K C 2.077 178.605 176.600 -0.120 0.000 1.048 223 K CA 2.225 58.454 56.287 -0.098 0.000 0.926 223 K CB -0.192 32.250 32.500 -0.098 0.000 0.713 223 K HN 0.429 nan 8.250 nan 0.000 0.444 224 T N 1.012 115.440 114.554 -0.211 0.000 2.770 224 T HA -0.146 4.205 4.350 0.001 0.000 0.263 224 T C 1.645 176.336 174.700 -0.014 0.000 1.039 224 T CA 1.078 63.082 62.100 -0.159 0.000 1.142 224 T CB -0.180 68.553 68.868 -0.225 0.000 0.868 224 T HN 0.107 nan 8.240 nan 0.000 0.435 225 M N 1.829 121.468 119.600 0.065 0.000 2.204 225 M HA -0.106 4.374 4.480 0.001 0.000 0.255 225 M C 1.921 178.230 176.300 0.016 0.000 1.073 225 M CA 1.640 56.979 55.300 0.064 0.000 1.084 225 M CB -1.258 31.397 32.600 0.092 0.000 1.289 225 M HN 0.213 nan 8.290 nan 0.000 0.419 226 L N -0.923 120.302 121.223 0.003 0.000 2.261 226 L HA -0.215 4.126 4.340 0.001 0.000 0.216 226 L C 1.912 178.777 176.870 -0.008 0.000 1.114 226 L CA 1.275 56.114 54.840 -0.002 0.000 0.777 226 L CB -0.816 41.239 42.059 -0.007 0.000 0.910 226 L HN 0.448 nan 8.230 nan 0.000 0.440 227 E N -0.607 119.584 120.200 -0.015 0.000 2.478 227 E HA -0.033 4.317 4.350 0.001 0.000 0.194 227 E C 0.905 177.497 176.600 -0.013 0.000 1.045 227 E CA 0.203 56.594 56.400 -0.015 0.000 0.868 227 E CB 0.206 29.893 29.700 -0.022 0.000 0.885 227 E HN 0.472 nan 8.360 nan 0.000 0.505 228 T N -1.695 112.851 114.554 -0.013 0.000 2.898 228 T HA 0.102 4.453 4.350 0.001 0.000 0.301 228 T C 0.909 175.601 174.700 -0.013 0.000 1.049 228 T CA -0.395 61.695 62.100 -0.017 0.000 1.095 228 T CB 1.712 70.566 68.868 -0.023 0.000 0.976 228 T HN -0.053 nan 8.240 nan 0.000 0.539 229 E N 0.221 120.412 120.200 -0.015 0.000 2.230 229 E HA -0.020 4.330 4.350 0.001 0.000 0.192 229 E C 1.153 177.747 176.600 -0.009 0.000 0.987 229 E CA 0.576 56.970 56.400 -0.010 0.000 0.841 229 E CB 0.253 29.947 29.700 -0.011 0.000 0.783 229 E HN 0.783 nan 8.360 nan 0.000 0.481 230 E N -1.446 118.746 120.200 -0.014 0.000 2.846 230 E HA 0.102 4.452 4.350 0.001 0.000 0.211 230 E C 1.080 177.671 176.600 -0.015 0.000 0.975 230 E CA -0.019 56.373 56.400 -0.012 0.000 1.211 230 E CB 1.369 31.059 29.700 -0.017 0.000 1.052 230 E HN 0.176 nan 8.360 nan 0.000 0.487 231 G N 1.806 110.597 108.800 -0.015 0.000 2.414 231 G HA2 -0.200 3.761 3.960 0.001 0.000 0.215 231 G HA3 -0.200 3.761 3.960 0.001 0.000 0.215 231 G C 1.558 176.460 174.900 0.004 0.000 1.188 231 G CA 0.413 45.505 45.100 -0.013 0.000 0.783 231 G HN 0.110 nan 8.290 nan 0.000 0.537 232 I N 0.207 120.785 120.570 0.013 0.000 2.361 232 I HA -0.098 4.072 4.170 0.001 0.000 0.251 232 I C 2.541 178.676 176.117 0.029 0.000 1.133 232 I CA 0.274 61.588 61.300 0.024 0.000 1.413 232 I CB -0.107 37.909 38.000 0.026 0.000 1.073 232 I HN 0.133 nan 8.210 nan 0.000 0.424 233 L N 0.840 122.077 121.223 0.023 0.000 2.017 233 L HA -0.188 4.152 4.340 0.001 0.000 0.208 233 L C 2.254 179.153 176.870 0.048 0.000 1.073 233 L CA 1.933 56.791 54.840 0.031 0.000 0.745 233 L CB -0.693 41.378 42.059 0.021 0.000 0.894 233 L HN 0.146 nan 8.230 nan 0.000 0.432 234 L N -1.726 119.515 121.223 0.029 0.000 2.056 234 L HA -0.205 4.136 4.340 0.001 0.000 0.207 234 L C 2.438 179.366 176.870 0.097 0.000 1.078 234 L CA 0.479 55.339 54.840 0.034 0.000 0.749 234 L CB -0.694 41.311 42.059 -0.090 0.000 0.901 234 L HN 0.251 nan 8.230 nan 0.000 0.433 235 L N -0.423 120.834 121.223 0.058 0.000 2.051 235 L HA -0.239 4.102 4.340 0.001 0.000 0.214 235 L C 2.475 179.392 176.870 0.077 0.000 1.076 235 L CA 1.651 56.531 54.840 0.067 0.000 0.758 235 L CB -0.672 41.416 42.059 0.049 0.000 0.890 235 L HN -0.013 nan 8.230 nan 0.000 0.433 236 V N -0.501 119.455 119.914 0.070 0.000 2.343 236 V HA -0.286 3.834 4.120 0.001 0.000 0.247 236 V C 2.504 178.632 176.094 0.058 0.000 1.051 236 V CA 1.783 64.119 62.300 0.059 0.000 1.036 236 V CB -0.569 31.284 31.823 0.051 0.000 0.654 236 V HN 0.460 nan 8.190 nan 0.000 0.451 237 R N 0.278 120.837 120.500 0.099 0.000 2.285 237 R HA 0.018 4.359 4.340 0.001 0.000 0.213 237 R C 2.042 178.319 176.300 -0.039 0.000 1.068 237 R CA 0.970 57.106 56.100 0.060 0.000 1.004 237 R CB -0.382 30.040 30.300 0.202 0.000 0.873 237 R HN 0.521 nan 8.270 nan 0.000 0.467 238 A N 0.675 123.545 122.820 0.083 0.000 2.208 238 A HA 0.074 4.395 4.320 0.001 0.000 0.209 238 A C 1.112 178.672 177.584 -0.039 0.000 1.161 238 A CA 0.247 52.301 52.037 0.029 0.000 0.782 238 A CB 0.002 19.061 19.000 0.099 0.000 0.816 238 A HN 0.140 nan 8.150 nan 0.000 0.477 239 M N 1.723 121.307 119.600 -0.027 0.000 2.974 239 M HA 0.130 4.610 4.480 0.001 0.000 0.301 239 M C -0.953 175.320 176.300 -0.045 0.000 1.409 239 M CA -0.061 55.222 55.300 -0.029 0.000 1.515 239 M CB -0.134 32.466 32.600 -0.000 0.000 1.163 239 M HN 0.080 nan 8.290 nan 0.000 0.520 240 D N 3.418 123.779 120.400 -0.065 0.000 2.349 240 D HA 0.299 4.940 4.640 0.001 0.000 0.232 240 D C -1.998 174.271 176.300 -0.052 0.000 1.071 240 D CA -2.005 51.956 54.000 -0.067 0.000 0.832 240 D CB 2.073 42.819 40.800 -0.090 0.000 1.086 240 D HN 0.132 nan 8.370 nan 0.000 0.504 241 P HA 0.007 nan 4.420 nan 0.000 0.230 241 P C 0.936 178.218 177.300 -0.030 0.000 1.158 241 P CA 0.509 63.591 63.100 -0.031 0.000 0.769 241 P CB 0.316 32.002 31.700 -0.023 0.000 0.807 242 A N -0.306 122.495 122.820 -0.032 0.000 1.908 242 A HA -0.112 4.208 4.320 0.001 0.000 0.218 242 A C 1.297 178.866 177.584 -0.024 0.000 1.181 242 A CA 1.538 53.559 52.037 -0.026 0.000 0.627 242 A CB -1.291 17.692 19.000 -0.028 0.000 0.818 242 A HN 0.118 nan 8.150 nan 0.000 0.445 243 V N 1.182 121.073 119.914 -0.038 0.000 2.154 243 V HA 0.140 4.261 4.120 0.001 0.000 0.265 243 V C -1.643 174.414 176.094 -0.061 0.000 1.293 243 V CA -0.887 61.389 62.300 -0.041 0.000 1.205 243 V CB 0.225 32.015 31.823 -0.055 0.000 1.306 243 V HN 0.314 nan 8.190 nan 0.000 0.479 244 P HA -0.199 nan 4.420 nan 0.000 0.218 244 P C 1.182 178.446 177.300 -0.061 0.000 1.152 244 P CA 1.524 64.599 63.100 -0.041 0.000 0.857 244 P CB 0.264 31.953 31.700 -0.019 0.000 0.787 245 N N -1.143 117.520 118.700 -0.062 0.000 2.300 245 N HA -0.036 4.704 4.740 0.001 0.000 0.179 245 N C 1.879 177.184 175.510 -0.341 0.000 1.016 245 N CA 0.710 53.717 53.050 -0.073 0.000 0.876 245 N CB -0.512 38.038 38.487 0.105 0.000 0.979 245 N HN 0.216 nan 8.380 nan 0.000 0.432 246 M N 0.552 119.826 119.600 -0.544 0.000 2.099 246 M HA -0.088 4.392 4.480 0.001 0.000 0.262 246 M C 2.256 178.392 176.300 -0.273 0.000 1.067 246 M CA 1.247 56.146 55.300 -0.669 0.000 1.124 246 M CB 0.002 32.352 32.600 -0.416 0.000 1.353 246 M HN 0.052 nan 8.290 nan 0.000 0.410 247 M N 0.282 119.783 119.600 -0.164 0.000 2.117 247 M HA -0.224 4.256 4.480 0.001 0.000 0.262 247 M C 1.829 178.093 176.300 -0.060 0.000 1.065 247 M CA 1.676 56.926 55.300 -0.084 0.000 1.114 247 M CB -0.235 32.328 32.600 -0.062 0.000 1.361 247 M HN 0.304 nan 8.290 nan 0.000 0.408 248 I N 0.468 121.000 120.570 -0.064 0.000 2.163 248 I HA -0.354 3.817 4.170 0.001 0.000 0.243 248 I C 1.675 177.783 176.117 -0.015 0.000 1.085 248 I CA 1.508 62.789 61.300 -0.031 0.000 1.347 248 I CB -0.747 37.241 38.000 -0.020 0.000 1.044 248 I HN 0.322 nan 8.210 nan 0.000 0.408 249 D N 0.896 121.281 120.400 -0.025 0.000 2.149 249 D HA -0.080 4.560 4.640 0.001 0.000 0.201 249 D C 2.222 178.533 176.300 0.018 0.000 0.972 249 D CA 1.417 55.427 54.000 0.017 0.000 0.835 249 D CB -0.166 40.672 40.800 0.063 0.000 0.966 249 D HN 0.326 nan 8.370 nan 0.000 0.476 250 A N 0.806 123.625 122.820 -0.002 0.000 1.968 250 A HA 0.075 4.396 4.320 0.001 0.000 0.217 250 A C 2.217 179.815 177.584 0.023 0.000 1.169 250 A CA 1.684 53.732 52.037 0.019 0.000 0.638 250 A CB -0.489 18.521 19.000 0.016 0.000 0.812 250 A HN 0.212 nan 8.150 nan 0.000 0.446 251 A N -0.231 122.596 122.820 0.013 0.000 2.066 251 A HA -0.038 4.283 4.320 0.001 0.000 0.218 251 A C 2.013 179.612 177.584 0.024 0.000 1.157 251 A CA 1.411 53.460 52.037 0.020 0.000 0.670 251 A CB -0.255 18.751 19.000 0.009 0.000 0.804 251 A HN 0.547 nan 8.150 nan 0.000 0.453 252 K N -0.384 120.030 120.400 0.023 0.000 2.137 252 K HA 0.125 4.445 4.320 0.001 0.000 0.202 252 K C 1.697 178.316 176.600 0.031 0.000 1.052 252 K CA 0.847 57.149 56.287 0.025 0.000 0.961 252 K CB -0.262 32.253 32.500 0.025 0.000 0.741 252 K HN 0.419 nan 8.250 nan 0.000 0.452 253 L N 1.061 122.305 121.223 0.036 0.000 2.005 253 L HA -0.170 4.171 4.340 0.001 0.000 0.207 253 L C 2.392 179.286 176.870 0.040 0.000 1.072 253 L CA 1.131 55.996 54.840 0.041 0.000 0.744 253 L CB -0.546 41.542 42.059 0.048 0.000 0.895 253 L HN 0.114 nan 8.230 nan 0.000 0.433 254 L N -0.780 120.468 121.223 0.042 0.000 2.012 254 L HA -0.247 4.093 4.340 0.001 0.000 0.210 254 L C 2.762 179.660 176.870 0.046 0.000 1.073 254 L CA 1.296 56.164 54.840 0.046 0.000 0.748 254 L CB -0.558 41.532 42.059 0.052 0.000 0.891 254 L HN 0.215 nan 8.230 nan 0.000 0.431 255 S N -0.286 115.438 115.700 0.041 0.000 2.370 255 S HA -0.214 4.256 4.470 0.001 0.000 0.226 255 S C 2.173 176.794 174.600 0.035 0.000 1.033 255 S CA 1.274 59.498 58.200 0.039 0.000 1.011 255 S CB -0.357 62.862 63.200 0.032 0.000 0.852 255 S HN 0.524 nan 8.310 nan 0.000 0.457 256 A N 1.606 124.445 122.820 0.031 0.000 1.877 256 A HA -0.020 4.300 4.320 0.001 0.000 0.216 256 A C 2.113 179.713 177.584 0.027 0.000 1.186 256 A CA 1.190 53.243 52.037 0.027 0.000 0.620 256 A CB -0.835 18.181 19.000 0.026 0.000 0.822 256 A HN 0.450 nan 8.150 nan 0.000 0.443 257 L N -0.565 120.676 121.223 0.030 0.000 2.043 257 L HA -0.316 4.025 4.340 0.001 0.000 0.212 257 L C 2.717 179.603 176.870 0.027 0.000 1.075 257 L CA 1.584 56.440 54.840 0.028 0.000 0.752 257 L CB -0.906 41.173 42.059 0.033 0.000 0.891 257 L HN 0.506 nan 8.230 nan 0.000 0.432 258 C N -0.433 118.888 119.300 0.034 0.000 2.422 258 C HA -0.131 4.330 4.460 0.001 0.000 0.279 258 C C 2.656 177.661 174.990 0.024 0.000 1.305 258 C CA 0.064 59.104 59.018 0.035 0.000 1.757 258 C CB -0.724 27.047 27.740 0.052 0.000 1.962 258 C HN 0.433 nan 8.230 nan 0.000 0.499 259 I N 0.944 121.527 120.570 0.023 0.000 2.439 259 I HA 0.009 4.180 4.170 0.001 0.000 0.251 259 I C 1.239 177.362 176.117 0.010 0.000 1.139 259 I CA 0.566 61.876 61.300 0.017 0.000 1.438 259 I CB -1.245 36.765 38.000 0.018 0.000 1.085 259 I HN 0.270 nan 8.210 nan 0.000 0.427 260 L N 2.239 123.468 121.223 0.010 0.000 2.543 260 L HA -0.062 4.278 4.340 0.001 0.000 0.285 260 L C -0.868 176.003 176.870 0.001 0.000 1.236 260 L CA -0.681 54.163 54.840 0.006 0.000 0.871 260 L CB -0.483 41.579 42.059 0.006 0.000 1.121 260 L HN 0.038 nan 8.230 nan 0.000 0.501 261 P HA -0.063 nan 4.420 nan 0.000 0.217 261 P C -0.258 177.039 177.300 -0.006 0.000 1.154 261 P CA 1.149 64.247 63.100 -0.004 0.000 0.841 261 P CB 0.321 32.020 31.700 -0.002 0.000 0.788 262 Q N -0.546 119.252 119.800 -0.003 0.000 2.356 262 Q HA 0.427 4.767 4.340 0.001 0.000 0.270 262 Q C -2.494 173.505 176.000 -0.003 0.000 1.058 262 Q CA -2.188 53.612 55.803 -0.004 0.000 0.802 262 Q CB 1.186 29.923 28.738 -0.002 0.000 1.303 262 Q HN 0.040 nan 8.270 nan 0.000 0.444 263 P HA 0.080 nan 4.420 nan 0.000 0.275 263 P C -0.552 176.741 177.300 -0.012 0.000 1.270 263 P CA -0.384 62.712 63.100 -0.007 0.000 0.791 263 P CB 0.612 32.308 31.700 -0.007 0.000 1.089 264 E N 0.861 121.051 120.200 -0.017 0.000 2.376 264 E HA -0.000 4.350 4.350 0.001 0.000 0.266 264 E C -0.481 176.099 176.600 -0.034 0.000 1.009 264 E CA 0.127 56.511 56.400 -0.026 0.000 0.902 264 E CB -0.334 29.349 29.700 -0.027 0.000 0.972 264 E HN 0.377 nan 8.360 nan 0.000 0.439 265 D N 3.162 123.534 120.400 -0.047 0.000 2.956 265 D HA -0.199 4.441 4.640 0.001 0.000 0.240 265 D C 0.631 176.907 176.300 -0.041 0.000 1.141 265 D CA 0.324 54.283 54.000 -0.069 0.000 0.820 265 D CB -0.218 40.526 40.800 -0.093 0.000 0.988 265 D HN 0.488 nan 8.370 nan 0.000 0.417 266 M N 0.796 120.383 119.600 -0.022 0.000 2.156 266 M HA -0.115 4.365 4.480 0.001 0.000 0.264 266 M C 2.313 178.622 176.300 0.014 0.000 1.067 266 M CA 1.353 56.652 55.300 -0.001 0.000 1.131 266 M CB -0.752 31.853 32.600 0.008 0.000 1.368 266 M HN 0.408 nan 8.290 nan 0.000 0.416 267 N N 1.012 119.719 118.700 0.012 0.000 2.096 267 N HA -0.260 4.480 4.740 0.001 0.000 0.195 267 N C 1.270 176.826 175.510 0.077 0.000 1.017 267 N CA 2.050 55.131 53.050 0.050 0.000 0.870 267 N CB -0.831 37.683 38.487 0.045 0.000 1.024 267 N HN 0.542 nan 8.380 nan 0.000 0.434 268 E N -0.059 120.151 120.200 0.017 0.000 2.152 268 E HA -0.046 4.304 4.350 0.001 0.000 0.192 268 E C 2.205 178.843 176.600 0.064 0.000 0.983 268 E CA 0.258 56.689 56.400 0.051 0.000 0.818 268 E CB -0.046 29.637 29.700 -0.030 0.000 0.758 268 E HN 0.419 nan 8.360 nan 0.000 0.467 269 R N 1.016 121.539 120.500 0.037 0.000 2.090 269 R HA -0.090 4.250 4.340 0.001 0.000 0.228 269 R C 2.224 178.554 176.300 0.050 0.000 1.110 269 R CA 0.739 56.861 56.100 0.036 0.000 0.973 269 R CB -0.013 30.300 30.300 0.021 0.000 0.869 269 R HN 0.028 nan 8.270 nan 0.000 0.440 270 V N 1.621 121.572 119.914 0.062 0.000 2.295 270 V HA -0.266 3.855 4.120 0.001 0.000 0.246 270 V C 2.348 178.497 176.094 0.092 0.000 1.049 270 V CA 1.586 63.931 62.300 0.074 0.000 1.024 270 V CB -0.556 31.318 31.823 0.084 0.000 0.648 270 V HN 0.318 nan 8.190 nan 0.000 0.447 271 L N 0.502 121.800 121.223 0.125 0.000 2.042 271 L HA -0.199 4.141 4.340 0.001 0.000 0.210 271 L C 2.409 179.323 176.870 0.073 0.000 1.076 271 L CA 2.407 57.333 54.840 0.143 0.000 0.749 271 L CB -0.764 41.436 42.059 0.235 0.000 0.893 271 L HN 0.416 nan 8.230 nan 0.000 0.432 272 E N -0.348 119.892 120.200 0.067 0.000 2.085 272 E HA -0.192 4.159 4.350 0.001 0.000 0.194 272 E C 2.093 178.706 176.600 0.021 0.000 0.994 272 E CA 1.572 57.996 56.400 0.039 0.000 0.801 272 E CB -0.352 29.369 29.700 0.036 0.000 0.743 272 E HN 0.570 nan 8.360 nan 0.000 0.453 273 A N 0.305 123.143 122.820 0.029 0.000 1.873 273 A HA -0.163 4.158 4.320 0.001 0.000 0.215 273 A C 2.292 179.884 177.584 0.014 0.000 1.186 273 A CA 1.815 53.865 52.037 0.023 0.000 0.616 273 A CB -0.577 18.442 19.000 0.032 0.000 0.823 273 A HN 0.344 nan 8.150 nan 0.000 0.442 274 M N -0.544 119.067 119.600 0.018 0.000 2.144 274 M HA -0.168 4.312 4.480 0.001 0.000 0.260 274 M C 2.219 178.484 176.300 -0.060 0.000 1.067 274 M CA 2.051 57.347 55.300 -0.005 0.000 1.095 274 M CB -0.970 31.639 32.600 0.015 0.000 1.365 274 M HN 0.468 nan 8.290 nan 0.000 0.406 275 T N -0.145 114.369 114.554 -0.067 0.000 2.643 275 T HA -0.204 4.147 4.350 0.001 0.000 0.264 275 T C 1.640 176.312 174.700 -0.048 0.000 1.045 275 T CA 1.747 63.798 62.100 -0.082 0.000 1.155 275 T CB -0.352 68.483 68.868 -0.055 0.000 0.863 275 T HN 0.492 nan 8.240 nan 0.000 0.420 276 E N 1.147 121.333 120.200 -0.023 0.000 2.049 276 E HA -0.271 4.079 4.350 0.001 0.000 0.198 276 E C 2.411 179.004 176.600 -0.012 0.000 1.007 276 E CA 1.348 57.740 56.400 -0.013 0.000 0.809 276 E CB -0.118 29.581 29.700 -0.002 0.000 0.749 276 E HN 0.354 nan 8.360 nan 0.000 0.450 277 R N 0.356 120.851 120.500 -0.008 0.000 2.097 277 R HA -0.233 4.107 4.340 0.001 0.000 0.236 277 R C 2.307 178.596 176.300 -0.019 0.000 1.135 277 R CA 1.864 57.960 56.100 -0.006 0.000 0.934 277 R CB -0.655 29.645 30.300 -0.000 0.000 0.846 277 R HN 0.228 nan 8.270 nan 0.000 0.431 278 A N 0.825 123.624 122.820 -0.035 0.000 1.958 278 A HA -0.241 4.080 4.320 0.001 0.000 0.221 278 A C 1.983 179.545 177.584 -0.037 0.000 1.178 278 A CA 2.024 54.033 52.037 -0.047 0.000 0.642 278 A CB -0.556 18.394 19.000 -0.083 0.000 0.816 278 A HN 0.659 nan 8.150 nan 0.000 0.453 279 E N -0.855 119.325 120.200 -0.032 0.000 2.208 279 E HA -0.115 4.235 4.350 0.001 0.000 0.193 279 E C 2.105 178.695 176.600 -0.017 0.000 0.988 279 E CA 1.264 57.650 56.400 -0.025 0.000 0.828 279 E CB -0.168 29.519 29.700 -0.021 0.000 0.763 279 E HN 0.941 nan 8.360 nan 0.000 0.478 280 M N -0.925 118.667 119.600 -0.014 0.000 2.510 280 M HA 0.092 4.572 4.480 0.001 0.000 0.256 280 M C 0.278 176.571 176.300 -0.011 0.000 1.132 280 M CA 0.991 56.286 55.300 -0.009 0.000 1.105 280 M CB 0.392 32.990 32.600 -0.004 0.000 1.375 280 M HN -0.208 nan 8.290 nan 0.000 0.477 281 D N 1.487 121.878 120.400 -0.015 0.000 2.367 281 D HA 0.062 4.702 4.640 0.001 0.000 0.207 281 D C -0.044 176.246 176.300 -0.016 0.000 1.034 281 D CA 0.336 54.326 54.000 -0.016 0.000 0.861 281 D CB 0.077 40.865 40.800 -0.020 0.000 0.943 281 D HN 0.505 nan 8.370 nan 0.000 0.515 282 E N -0.347 119.842 120.200 -0.017 0.000 2.513 282 E HA -0.144 4.206 4.350 0.001 0.000 0.257 282 E C -0.541 176.048 176.600 -0.018 0.000 1.098 282 E CA -0.043 56.347 56.400 -0.017 0.000 0.752 282 E CB -1.356 28.337 29.700 -0.013 0.000 1.324 282 E HN 0.122 nan 8.360 nan 0.000 0.403 283 V N -0.496 119.404 119.914 -0.022 0.000 3.204 283 V HA 0.332 4.452 4.120 0.001 0.000 0.316 283 V C 0.750 176.824 176.094 -0.034 0.000 1.160 283 V CA -0.979 61.309 62.300 -0.022 0.000 1.044 283 V CB 1.721 33.534 31.823 -0.017 0.000 1.136 283 V HN 0.014 nan 8.190 nan 0.000 0.455 284 E N 1.399 121.581 120.200 -0.030 0.000 2.360 284 E HA 0.078 4.429 4.350 0.001 0.000 0.269 284 E C 1.119 177.668 176.600 -0.086 0.000 1.022 284 E CA -0.136 56.232 56.400 -0.054 0.000 0.887 284 E CB 0.895 30.584 29.700 -0.018 0.000 0.990 284 E HN 0.647 nan 8.360 nan 0.000 0.426 285 R N 1.606 121.989 120.500 -0.195 0.000 2.249 285 R HA -0.126 4.215 4.340 0.001 0.000 0.230 285 R C 0.723 176.893 176.300 -0.217 0.000 1.121 285 R CA 1.334 57.272 56.100 -0.270 0.000 0.997 285 R CB -0.153 29.891 30.300 -0.427 0.000 0.867 285 R HN 0.260 nan 8.270 nan 0.000 0.465 286 F N 0.482 120.425 119.950 -0.011 0.000 2.653 286 F HA 0.255 4.782 4.527 0.001 0.000 0.304 286 F C 1.987 177.775 175.800 -0.019 0.000 1.092 286 F CA -0.722 57.269 58.000 -0.014 0.000 1.279 286 F CB 0.215 39.204 39.000 -0.019 0.000 1.044 286 F HN -0.040 nan 8.300 nan 0.000 0.564 287 Q N 1.728 121.602 119.800 0.123 0.000 2.020 287 Q HA -0.103 4.237 4.340 0.001 0.000 0.202 287 Q C -0.740 175.291 176.000 0.053 0.000 0.982 287 Q CA 2.201 58.045 55.803 0.068 0.000 0.838 287 Q CB -1.415 27.340 28.738 0.028 0.000 0.899 287 Q HN 0.147 nan 8.270 nan 0.000 0.423 288 P HA -0.162 nan 4.420 nan 0.000 0.215 288 P C 1.123 178.441 177.300 0.031 0.000 1.157 288 P CA 1.185 64.302 63.100 0.027 0.000 0.874 288 P CB -0.125 31.590 31.700 0.025 0.000 0.790 289 L N -1.591 119.670 121.223 0.064 0.000 2.042 289 L HA -0.204 4.137 4.340 0.001 0.000 0.210 289 L C 2.508 179.374 176.870 -0.007 0.000 1.076 289 L CA 1.464 56.324 54.840 0.033 0.000 0.749 289 L CB -0.829 41.260 42.059 0.050 0.000 0.893 289 L HN -0.020 nan 8.230 nan 0.000 0.432 290 L N -0.833 120.394 121.223 0.007 0.000 2.072 290 L HA -0.210 4.130 4.340 0.001 0.000 0.205 290 L C 2.207 179.065 176.870 -0.021 0.000 1.079 290 L CA 0.936 55.764 54.840 -0.020 0.000 0.752 290 L CB -0.520 41.538 42.059 -0.002 0.000 0.906 290 L HN 0.261 nan 8.230 nan 0.000 0.436 291 D N 0.099 120.495 120.400 -0.008 0.000 2.158 291 D HA -0.173 4.467 4.640 0.001 0.000 0.197 291 D C 2.068 178.355 176.300 -0.021 0.000 0.995 291 D CA 1.548 55.540 54.000 -0.013 0.000 0.846 291 D CB -0.367 40.428 40.800 -0.008 0.000 0.941 291 D HN 0.370 nan 8.370 nan 0.000 0.456 292 G N 0.042 108.829 108.800 -0.022 0.000 2.471 292 G HA2 -0.133 3.828 3.960 0.001 0.000 0.219 292 G HA3 -0.133 3.828 3.960 0.001 0.000 0.219 292 G C 1.606 176.483 174.900 -0.038 0.000 1.125 292 G CA 0.028 45.111 45.100 -0.028 0.000 0.775 292 G HN 0.268 nan 8.290 nan 0.000 0.548 293 L N -0.436 120.759 121.223 -0.047 0.000 2.492 293 L HA 0.183 4.523 4.340 0.001 0.000 0.223 293 L C 1.139 177.977 176.870 -0.053 0.000 1.132 293 L CA 0.102 54.904 54.840 -0.062 0.000 0.850 293 L CB 0.034 42.040 42.059 -0.088 0.000 0.966 293 L HN 0.051 nan 8.230 nan 0.000 0.454 294 K N -0.084 120.292 120.400 -0.039 0.000 2.295 294 K HA 0.007 4.328 4.320 0.001 0.000 0.270 294 K C 1.555 178.138 176.600 -0.028 0.000 1.011 294 K CA 0.378 56.646 56.287 -0.032 0.000 0.953 294 K CB 1.130 33.615 32.500 -0.023 0.000 0.956 294 K HN 0.024 nan 8.250 nan 0.000 0.477 295 S N 1.663 117.347 115.700 -0.025 0.000 2.390 295 S HA -0.246 4.225 4.470 0.001 0.000 0.234 295 S C 1.997 176.586 174.600 -0.020 0.000 1.063 295 S CA 1.640 59.827 58.200 -0.023 0.000 1.108 295 S CB -0.962 62.227 63.200 -0.019 0.000 0.975 295 S HN 0.847 nan 8.310 nan 0.000 0.442 296 G N 2.019 110.809 108.800 -0.016 0.000 2.471 296 G HA2 0.104 4.065 3.960 0.001 0.000 0.219 296 G HA3 0.104 4.065 3.960 0.001 0.000 0.219 296 G C 0.831 175.723 174.900 -0.014 0.000 1.125 296 G CA 0.910 46.002 45.100 -0.013 0.000 0.775 296 G HN 0.899 nan 8.290 nan 0.000 0.548 297 T N 0.049 114.593 114.554 -0.017 0.000 2.926 297 T HA 0.387 4.737 4.350 0.001 0.000 0.307 297 T C 0.810 175.499 174.700 -0.017 0.000 1.059 297 T CA 0.090 62.180 62.100 -0.018 0.000 1.122 297 T CB 1.220 70.075 68.868 -0.022 0.000 0.972 297 T HN 0.416 nan 8.240 nan 0.000 0.545 298 S N 3.801 119.492 115.700 -0.014 0.000 2.563 298 S HA 0.063 4.533 4.470 0.001 0.000 0.284 298 S C 1.696 176.286 174.600 -0.017 0.000 1.331 298 S CA -1.011 57.182 58.200 -0.013 0.000 1.047 298 S CB -0.037 63.159 63.200 -0.008 0.000 0.859 298 S HN 0.580 nan 8.310 nan 0.000 0.514 299 I N 2.244 122.805 120.570 -0.016 0.000 2.113 299 I HA -0.309 3.861 4.170 0.001 0.000 0.242 299 I C 2.864 178.970 176.117 -0.018 0.000 1.057 299 I CA 2.246 63.535 61.300 -0.018 0.000 1.314 299 I CB -2.437 35.554 38.000 -0.015 0.000 1.022 299 I HN 0.902 nan 8.210 nan 0.000 0.408 300 A N 0.532 123.345 122.820 -0.012 0.000 1.908 300 A HA -0.224 4.096 4.320 0.001 0.000 0.218 300 A C 2.338 179.914 177.584 -0.015 0.000 1.181 300 A CA 1.778 53.809 52.037 -0.010 0.000 0.627 300 A CB -0.861 18.137 19.000 -0.002 0.000 0.818 300 A HN 0.417 nan 8.150 nan 0.000 0.445 301 L N -0.352 120.861 121.223 -0.018 0.000 2.109 301 L HA -0.081 4.260 4.340 0.001 0.000 0.207 301 L C 2.185 179.037 176.870 -0.030 0.000 1.086 301 L CA 2.012 56.838 54.840 -0.023 0.000 0.760 301 L CB -0.513 41.532 42.059 -0.024 0.000 0.910 301 L HN 0.312 nan 8.230 nan 0.000 0.437 302 K N -0.869 119.510 120.400 -0.034 0.000 1.991 302 K HA -0.156 4.165 4.320 0.001 0.000 0.212 302 K C 1.934 178.504 176.600 -0.050 0.000 1.049 302 K CA 1.921 58.180 56.287 -0.047 0.000 0.932 302 K CB -0.665 31.806 32.500 -0.047 0.000 0.717 302 K HN 0.237 nan 8.250 nan 0.000 0.441 303 V N 1.017 120.908 119.914 -0.039 0.000 2.380 303 V HA -0.235 3.886 4.120 0.001 0.000 0.251 303 V C 2.382 178.458 176.094 -0.029 0.000 1.063 303 V CA 2.231 64.510 62.300 -0.034 0.000 1.055 303 V CB -1.023 30.786 31.823 -0.023 0.000 0.657 303 V HN 0.565 nan 8.190 nan 0.000 0.455 304 G N -1.575 107.211 108.800 -0.024 0.000 2.403 304 G HA2 -0.218 3.742 3.960 0.001 0.000 0.216 304 G HA3 -0.218 3.742 3.960 0.001 0.000 0.216 304 G C 1.688 176.575 174.900 -0.021 0.000 1.154 304 G CA 1.144 46.234 45.100 -0.016 0.000 0.784 304 G HN 0.546 nan 8.290 nan 0.000 0.538 305 C N -0.180 119.100 119.300 -0.034 0.000 2.453 305 C HA 0.066 4.526 4.460 0.001 0.000 0.277 305 C C 2.654 177.603 174.990 -0.068 0.000 1.262 305 C CA 0.511 59.503 59.018 -0.044 0.000 1.718 305 C CB -0.885 26.823 27.740 -0.054 0.000 2.031 305 C HN 0.398 nan 8.230 nan 0.000 0.480 306 L N 1.242 122.413 121.223 -0.087 0.000 2.083 306 L HA -0.168 4.172 4.340 0.001 0.000 0.209 306 L C 2.646 179.486 176.870 -0.049 0.000 1.083 306 L CA 1.848 56.621 54.840 -0.113 0.000 0.752 306 L CB -1.011 40.969 42.059 -0.132 0.000 0.899 306 L HN 0.486 nan 8.230 nan 0.000 0.433 307 Q N -1.228 118.558 119.800 -0.024 0.000 2.083 307 Q HA -0.208 4.132 4.340 0.001 0.000 0.198 307 Q C 2.212 178.222 176.000 0.018 0.000 0.969 307 Q CA 1.589 57.395 55.803 0.005 0.000 0.838 307 Q CB -0.253 28.488 28.738 0.005 0.000 0.900 307 Q HN 0.455 nan 8.270 nan 0.000 0.436 308 L N 0.937 122.166 121.223 0.010 0.000 2.131 308 L HA -0.112 4.228 4.340 0.001 0.000 0.210 308 L C 2.055 178.941 176.870 0.027 0.000 1.092 308 L CA 1.417 56.273 54.840 0.026 0.000 0.759 308 L CB -0.374 41.701 42.059 0.027 0.000 0.903 308 L HN 0.314 nan 8.230 nan 0.000 0.435 309 I N -0.495 120.070 120.570 -0.009 0.000 2.202 309 I HA -0.288 3.883 4.170 0.001 0.000 0.242 309 I C 2.034 178.188 176.117 0.061 0.000 1.091 309 I CA 1.121 62.404 61.300 -0.029 0.000 1.368 309 I CB -0.372 37.568 38.000 -0.101 0.000 1.058 309 I HN 0.342 nan 8.210 nan 0.000 0.410 310 N N 0.893 119.648 118.700 0.091 0.000 2.272 310 N HA -0.135 4.605 4.740 0.001 0.000 0.185 310 N C 1.682 177.243 175.510 0.085 0.000 1.014 310 N CA 1.470 54.590 53.050 0.118 0.000 0.870 310 N CB -0.187 38.366 38.487 0.110 0.000 0.975 310 N HN 0.374 nan 8.380 nan 0.000 0.433 311 A N 0.236 123.099 122.820 0.071 0.000 2.021 311 A HA 0.103 4.423 4.320 0.001 0.000 0.216 311 A C 2.294 179.932 177.584 0.090 0.000 1.163 311 A CA 0.361 52.439 52.037 0.067 0.000 0.676 311 A CB -0.238 18.794 19.000 0.055 0.000 0.818 311 A HN 0.162 nan 8.150 nan 0.000 0.453 312 L N -0.816 120.476 121.223 0.114 0.000 2.131 312 L HA -0.037 4.303 4.340 0.001 0.000 0.206 312 L C 2.303 179.317 176.870 0.239 0.000 1.087 312 L CA 0.891 55.838 54.840 0.179 0.000 0.767 312 L CB -0.311 41.869 42.059 0.201 0.000 0.917 312 L HN 0.352 nan 8.230 nan 0.000 0.441 313 I N -1.126 119.554 120.570 0.183 0.000 2.260 313 I HA -0.180 3.991 4.170 0.001 0.000 0.237 313 I C 2.480 178.686 176.117 0.147 0.000 1.075 313 I CA 1.066 62.483 61.300 0.195 0.000 1.376 313 I CB -0.446 37.615 38.000 0.102 0.000 1.107 313 I HN 0.084 nan 8.210 nan 0.000 0.420 314 T N 1.453 116.060 114.554 0.088 0.000 2.699 314 T HA -0.121 4.229 4.350 0.001 0.000 0.268 314 T C -0.490 174.236 174.700 0.044 0.000 1.036 314 T CA 1.703 63.835 62.100 0.053 0.000 1.147 314 T CB -1.249 67.642 68.868 0.039 0.000 0.862 314 T HN 0.217 nan 8.240 nan 0.000 0.446 315 P HA 0.212 nan 4.420 nan 0.000 0.230 315 P C 0.029 177.322 177.300 -0.012 0.000 1.158 315 P CA 0.308 63.417 63.100 0.015 0.000 0.769 315 P CB -0.094 31.614 31.700 0.013 0.000 0.807 316 A N 0.635 123.457 122.820 0.003 0.000 2.488 316 A HA 0.007 4.327 4.320 0.001 0.000 0.249 316 A C 1.582 179.145 177.584 -0.035 0.000 1.083 316 A CA 0.074 52.062 52.037 -0.080 0.000 0.768 316 A CB 0.247 19.238 19.000 -0.015 0.000 1.017 316 A HN 0.029 nan 8.150 nan 0.000 0.496 317 E N 1.441 121.593 120.200 -0.079 0.000 2.015 317 E HA -0.096 4.254 4.350 0.001 0.000 0.191 317 E C 0.054 176.657 176.600 0.005 0.000 0.991 317 E CA 0.826 57.206 56.400 -0.034 0.000 0.802 317 E CB -0.090 29.581 29.700 -0.049 0.000 0.759 317 E HN 0.710 nan 8.360 nan 0.000 0.447 318 E N 1.448 121.653 120.200 0.009 0.000 2.290 318 E HA -0.008 4.342 4.350 0.001 0.000 0.277 318 E C 1.131 177.806 176.600 0.125 0.000 1.035 318 E CA -0.095 56.342 56.400 0.062 0.000 0.873 318 E CB 1.461 31.201 29.700 0.067 0.000 1.029 318 E HN 0.051 nan 8.360 nan 0.000 0.419 319 L N 4.003 125.283 121.223 0.095 0.000 2.131 319 L HA -0.174 4.166 4.340 0.001 0.000 0.210 319 L C 1.280 178.221 176.870 0.118 0.000 1.092 319 L CA 1.859 56.759 54.840 0.100 0.000 0.759 319 L CB -0.041 42.060 42.059 0.069 0.000 0.903 319 L HN 0.364 nan 8.230 nan 0.000 0.435 320 D N -0.743 119.725 120.400 0.114 0.000 2.144 320 D HA -0.227 4.413 4.640 0.001 0.000 0.199 320 D C 1.944 178.335 176.300 0.151 0.000 0.984 320 D CA 1.556 55.619 54.000 0.105 0.000 0.834 320 D CB -0.196 40.646 40.800 0.071 0.000 0.955 320 D HN 0.482 nan 8.370 nan 0.000 0.465 321 F N 2.123 122.100 119.950 0.045 0.000 2.113 321 F HA -0.131 4.397 4.527 0.000 0.000 0.297 321 F C 2.372 178.244 175.800 0.120 0.000 1.103 321 F CA 1.355 59.401 58.000 0.076 0.000 1.248 321 F CB 0.050 39.081 39.000 0.051 0.000 0.999 321 F HN -0.213 nan 8.300 nan 0.000 0.475 322 R N 0.021 120.699 120.500 0.296 0.000 2.083 322 R HA -0.162 4.179 4.340 0.001 0.000 0.237 322 R C 2.103 178.417 176.300 0.024 0.000 1.137 322 R CA 1.820 58.011 56.100 0.151 0.000 0.951 322 R CB -1.200 29.191 30.300 0.152 0.000 0.851 322 R HN 0.272 nan 8.270 nan 0.000 0.434 323 V N 0.530 120.476 119.914 0.052 0.000 2.407 323 V HA -0.263 3.857 4.120 0.001 0.000 0.248 323 V C 2.198 178.307 176.094 0.024 0.000 1.055 323 V CA 2.125 64.445 62.300 0.034 0.000 1.049 323 V CB -0.729 31.128 31.823 0.057 0.000 0.662 323 V HN 0.355 nan 8.190 nan 0.000 0.455 324 H N 0.054 119.069 119.070 -0.091 0.000 2.290 324 H HA -0.156 4.400 4.556 0.000 0.000 0.298 324 H C 2.078 177.334 175.328 -0.119 0.000 1.087 324 H CA 2.233 58.213 56.048 -0.113 0.000 1.291 324 H CB -0.043 29.611 29.762 -0.180 0.000 1.369 324 H HN 0.219 nan 8.280 nan 0.000 0.492 325 I N 0.273 120.740 120.570 -0.171 0.000 2.202 325 I HA -0.177 3.994 4.170 0.001 0.000 0.242 325 I C 2.642 178.706 176.117 -0.088 0.000 1.091 325 I CA 1.162 62.380 61.300 -0.136 0.000 1.368 325 I CB -1.134 36.759 38.000 -0.178 0.000 1.058 325 I HN 0.288 nan 8.210 nan 0.000 0.410 326 R N 0.709 121.168 120.500 -0.068 0.000 2.096 326 R HA -0.163 4.177 4.340 0.001 0.000 0.240 326 R C 2.504 178.788 176.300 -0.027 0.000 1.139 326 R CA 2.076 58.166 56.100 -0.017 0.000 0.952 326 R CB 0.000 30.281 30.300 -0.033 0.000 0.854 326 R HN 0.256 nan 8.270 nan 0.000 0.436 327 S N 0.254 115.913 115.700 -0.069 0.000 2.382 327 S HA -0.181 4.289 4.470 0.001 0.000 0.228 327 S C 1.681 176.227 174.600 -0.090 0.000 1.027 327 S CA 1.389 59.532 58.200 -0.095 0.000 0.991 327 S CB -0.188 62.943 63.200 -0.116 0.000 0.823 327 S HN 0.459 nan 8.310 nan 0.000 0.469 328 E N 0.999 121.137 120.200 -0.103 0.000 2.110 328 E HA -0.143 4.207 4.350 0.001 0.000 0.193 328 E C 1.868 178.501 176.600 0.054 0.000 0.988 328 E CA 0.861 57.242 56.400 -0.031 0.000 0.804 328 E CB -0.146 29.557 29.700 0.004 0.000 0.745 328 E HN 0.443 nan 8.360 nan 0.000 0.458 329 L N 0.070 121.300 121.223 0.012 0.000 2.056 329 L HA -0.171 4.169 4.340 0.001 0.000 0.207 329 L C 2.667 179.532 176.870 -0.008 0.000 1.078 329 L CA 0.682 55.504 54.840 -0.029 0.000 0.749 329 L CB -0.317 41.657 42.059 -0.142 0.000 0.901 329 L HN 0.268 nan 8.230 nan 0.000 0.433 330 M N -0.405 119.193 119.600 -0.003 0.000 2.149 330 M HA -0.194 4.286 4.480 0.001 0.000 0.261 330 M C 2.364 178.655 176.300 -0.014 0.000 1.064 330 M CA 1.699 57.001 55.300 0.004 0.000 1.102 330 M CB -1.154 31.439 32.600 -0.011 0.000 1.369 330 M HN 0.212 nan 8.290 nan 0.000 0.408 331 R N -0.169 120.316 120.500 -0.025 0.000 2.120 331 R HA -0.042 4.298 4.340 0.001 0.000 0.234 331 R C 2.070 178.371 176.300 0.002 0.000 1.123 331 R CA 0.903 56.991 56.100 -0.020 0.000 0.975 331 R CB -0.392 29.898 30.300 -0.015 0.000 0.866 331 R HN 0.368 nan 8.270 nan 0.000 0.446 332 L N -0.442 120.790 121.223 0.016 0.000 2.552 332 L HA 0.072 4.413 4.340 0.001 0.000 0.227 332 L C 0.935 177.812 176.870 0.011 0.000 1.146 332 L CA 0.650 55.504 54.840 0.024 0.000 0.858 332 L CB 0.162 42.253 42.059 0.053 0.000 0.969 332 L HN 0.527 nan 8.230 nan 0.000 0.451 333 G N -0.488 108.316 108.800 0.007 0.000 2.148 333 G HA2 -0.241 3.719 3.960 0.001 0.000 0.157 333 G HA3 -0.241 3.719 3.960 0.001 0.000 0.157 333 G C 0.526 175.430 174.900 0.007 0.000 1.012 333 G CA 0.138 45.243 45.100 0.010 0.000 0.677 333 G HN 0.167 nan 8.290 nan 0.000 0.506 334 L N 0.645 121.866 121.223 -0.004 0.000 2.046 334 L HA 0.019 4.359 4.340 0.001 0.000 0.208 334 L C 2.361 179.213 176.870 -0.030 0.000 1.077 334 L CA 3.048 57.858 54.840 -0.050 0.000 0.747 334 L CB -0.500 41.510 42.059 -0.081 0.000 0.896 334 L HN 0.498 nan 8.230 nan 0.000 0.432 335 H N -0.421 118.623 119.070 -0.043 0.000 2.352 335 H HA -0.239 4.317 4.556 0.000 0.000 0.299 335 H C 2.114 177.422 175.328 -0.032 0.000 1.097 335 H CA 2.310 58.344 56.048 -0.023 0.000 1.311 335 H CB 0.090 29.850 29.762 -0.003 0.000 1.377 335 H HN 0.591 nan 8.280 nan 0.000 0.504 336 Q N 0.202 120.093 119.800 0.153 0.000 2.167 336 Q HA -0.076 4.264 4.340 0.001 0.000 0.202 336 Q C 2.459 178.452 176.000 -0.012 0.000 0.970 336 Q CA 1.349 57.210 55.803 0.097 0.000 0.855 336 Q CB 0.287 29.070 28.738 0.076 0.000 0.911 336 Q HN 0.315 nan 8.270 nan 0.000 0.438 337 V N 1.108 120.995 119.914 -0.045 0.000 2.358 337 V HA -0.269 3.851 4.120 0.001 0.000 0.246 337 V C 2.281 178.303 176.094 -0.120 0.000 1.047 337 V CA 1.401 63.655 62.300 -0.077 0.000 1.035 337 V CB -0.601 31.172 31.823 -0.084 0.000 0.658 337 V HN 0.390 nan 8.190 nan 0.000 0.452 338 L N -0.327 120.789 121.223 -0.179 0.000 2.127 338 L HA -0.197 4.143 4.340 0.001 0.000 0.211 338 L C 2.772 179.539 176.870 -0.173 0.000 1.089 338 L CA 1.260 55.970 54.840 -0.215 0.000 0.757 338 L CB -0.778 41.105 42.059 -0.292 0.000 0.899 338 L HN 0.337 nan 8.230 nan 0.000 0.434 339 Q N 0.401 120.101 119.800 -0.167 0.000 2.124 339 Q HA -0.203 4.137 4.340 0.001 0.000 0.202 339 Q C 2.035 177.995 176.000 -0.066 0.000 0.977 339 Q CA 1.490 57.228 55.803 -0.107 0.000 0.850 339 Q CB -0.152 28.554 28.738 -0.053 0.000 0.901 339 Q HN 0.633 nan 8.270 nan 0.000 0.429 340 E N 0.324 120.487 120.200 -0.061 0.000 2.107 340 E HA -0.059 4.291 4.350 0.001 0.000 0.191 340 E C 2.032 178.601 176.600 -0.052 0.000 0.982 340 E CA 0.461 56.834 56.400 -0.047 0.000 0.809 340 E CB 0.005 29.681 29.700 -0.040 0.000 0.756 340 E HN 0.260 nan 8.360 nan 0.000 0.459 341 L N 0.308 121.489 121.223 -0.070 0.000 2.376 341 L HA -0.034 4.306 4.340 0.001 0.000 0.219 341 L C 2.189 179.024 176.870 -0.060 0.000 1.133 341 L CA 0.573 55.372 54.840 -0.068 0.000 0.816 341 L CB -0.184 41.821 42.059 -0.091 0.000 0.933 341 L HN -0.021 nan 8.230 nan 0.000 0.449 342 R N -0.168 120.295 120.500 -0.061 0.000 2.235 342 R HA -0.072 4.268 4.340 0.001 0.000 0.213 342 R C 1.941 178.220 176.300 -0.035 0.000 1.059 342 R CA 0.534 56.605 56.100 -0.049 0.000 0.997 342 R CB 0.064 30.332 30.300 -0.052 0.000 0.884 342 R HN 0.249 nan 8.270 nan 0.000 0.462 343 E N 0.338 120.518 120.200 -0.033 0.000 2.299 343 E HA 0.012 4.362 4.350 0.001 0.000 0.193 343 E C 0.312 176.899 176.600 -0.022 0.000 0.998 343 E CA 0.451 56.837 56.400 -0.024 0.000 0.851 343 E CB 0.207 29.893 29.700 -0.022 0.000 0.795 343 E HN 0.318 nan 8.360 nan 0.000 0.492 344 I N 3.155 123.709 120.570 -0.026 0.000 2.452 344 I HA -0.018 4.152 4.170 0.001 0.000 0.287 344 I C 0.450 176.555 176.117 -0.020 0.000 1.079 344 I CA -0.124 61.162 61.300 -0.023 0.000 1.387 344 I CB 0.494 38.478 38.000 -0.027 0.000 1.404 344 I HN -0.316 nan 8.210 nan 0.000 0.522 345 E N 7.013 127.204 120.200 -0.016 0.000 2.104 345 E HA 0.146 4.497 4.350 0.001 0.000 0.278 345 E C -0.586 176.006 176.600 -0.014 0.000 1.127 345 E CA 0.124 56.516 56.400 -0.014 0.000 0.897 345 E CB 0.355 30.048 29.700 -0.011 0.000 1.043 345 E HN 0.471 nan 8.360 nan 0.000 0.410 346 N N 3.120 121.811 118.700 -0.014 0.000 2.648 346 N HA -0.014 4.726 4.740 0.001 0.000 0.272 346 N C 0.374 175.876 175.510 -0.012 0.000 1.118 346 N CA -0.159 52.883 53.050 -0.013 0.000 0.973 346 N CB 1.027 39.505 38.487 -0.016 0.000 1.565 346 N HN 0.048 nan 8.380 nan 0.000 0.542 347 E N 1.615 121.809 120.200 -0.009 0.000 2.085 347 E HA -0.159 4.191 4.350 0.001 0.000 0.194 347 E C 0.525 177.121 176.600 -0.008 0.000 0.994 347 E CA 1.468 57.864 56.400 -0.008 0.000 0.801 347 E CB 0.214 29.911 29.700 -0.006 0.000 0.743 347 E HN 0.639 nan 8.360 nan 0.000 0.453 348 D N 0.183 120.578 120.400 -0.008 0.000 2.144 348 D HA -0.147 4.493 4.640 0.001 0.000 0.200 348 D C 1.998 178.291 176.300 -0.011 0.000 0.978 348 D CA 0.881 54.877 54.000 -0.008 0.000 0.833 348 D CB -0.143 40.652 40.800 -0.007 0.000 0.961 348 D HN 0.125 nan 8.370 nan 0.000 0.470 349 M N 1.416 121.006 119.600 -0.017 0.000 2.123 349 M HA -0.077 4.403 4.480 0.001 0.000 0.263 349 M C 1.808 178.094 176.300 -0.022 0.000 1.069 349 M CA 1.517 56.802 55.300 -0.025 0.000 1.133 349 M CB -0.080 32.501 32.600 -0.031 0.000 1.356 349 M HN -0.258 nan 8.290 nan 0.000 0.415 350 K N -0.818 119.572 120.400 -0.016 0.000 2.074 350 K HA -0.148 4.173 4.320 0.001 0.000 0.209 350 K C 1.802 178.401 176.600 -0.002 0.000 1.048 350 K CA 1.789 58.070 56.287 -0.011 0.000 0.926 350 K CB -0.613 31.881 32.500 -0.009 0.000 0.713 350 K HN 0.250 nan 8.250 nan 0.000 0.444 351 V N 1.631 121.544 119.914 -0.001 0.000 2.255 351 V HA -0.283 3.837 4.120 0.001 0.000 0.247 351 V C 2.391 178.494 176.094 0.015 0.000 1.051 351 V CA 1.714 64.017 62.300 0.006 0.000 1.018 351 V CB -0.488 31.337 31.823 0.004 0.000 0.641 351 V HN 0.356 nan 8.190 nan 0.000 0.445 352 Q N -0.454 119.352 119.800 0.011 0.000 2.124 352 Q HA -0.114 4.226 4.340 0.001 0.000 0.202 352 Q C 2.249 178.276 176.000 0.045 0.000 0.977 352 Q CA 1.523 57.339 55.803 0.022 0.000 0.850 352 Q CB -0.482 28.253 28.738 -0.005 0.000 0.901 352 Q HN 0.574 nan 8.270 nan 0.000 0.429 353 L N -0.219 121.016 121.223 0.020 0.000 2.056 353 L HA -0.174 4.166 4.340 0.001 0.000 0.207 353 L C 2.808 179.731 176.870 0.088 0.000 1.078 353 L CA 1.090 55.954 54.840 0.040 0.000 0.749 353 L CB -0.594 41.459 42.059 -0.009 0.000 0.901 353 L HN 0.334 nan 8.230 nan 0.000 0.433 354 C N -0.612 118.717 119.300 0.049 0.000 2.429 354 C HA -0.120 4.340 4.460 0.001 0.000 0.277 354 C C 2.774 177.793 174.990 0.049 0.000 1.262 354 C CA 0.667 59.708 59.018 0.039 0.000 1.733 354 C CB -0.527 27.223 27.740 0.017 0.000 2.010 354 C HN 0.344 nan 8.230 nan 0.000 0.483 355 V N 0.459 120.408 119.914 0.058 0.000 2.287 355 V HA -0.187 3.933 4.120 0.001 0.000 0.248 355 V C 2.214 178.354 176.094 0.077 0.000 1.053 355 V CA 2.672 65.006 62.300 0.056 0.000 1.027 355 V CB -1.023 30.835 31.823 0.058 0.000 0.646 355 V HN 0.686 nan 8.190 nan 0.000 0.447 356 F N 1.187 121.123 119.950 -0.022 0.000 2.102 356 F HA -0.177 4.350 4.527 0.001 0.000 0.298 356 F C 2.236 178.025 175.800 -0.019 0.000 1.105 356 F CA 2.092 60.077 58.000 -0.025 0.000 1.239 356 F CB -0.309 38.666 39.000 -0.041 0.000 0.991 356 F HN 0.230 nan 8.300 nan 0.000 0.474 357 D N 0.408 120.866 120.400 0.097 0.000 2.084 357 D HA -0.180 4.460 4.640 0.001 0.000 0.194 357 D C 2.138 178.397 176.300 -0.067 0.000 0.990 357 D CA 1.687 55.688 54.000 0.002 0.000 0.826 357 D CB -0.668 40.166 40.800 0.057 0.000 0.971 357 D HN 0.444 nan 8.370 nan 0.000 0.453 358 E N 0.195 120.373 120.200 -0.037 0.000 2.147 358 E HA -0.265 4.086 4.350 0.001 0.000 0.199 358 E C 2.026 178.586 176.600 -0.066 0.000 1.005 358 E CA 1.124 57.497 56.400 -0.044 0.000 0.810 358 E CB -0.020 29.661 29.700 -0.031 0.000 0.736 358 E HN 0.124 nan 8.360 nan 0.000 0.460 359 Q N 0.172 119.909 119.800 -0.105 0.000 2.083 359 Q HA -0.074 4.266 4.340 0.001 0.000 0.198 359 Q C 2.051 177.978 176.000 -0.121 0.000 0.969 359 Q CA 1.716 57.451 55.803 -0.113 0.000 0.838 359 Q CB -0.569 28.084 28.738 -0.142 0.000 0.900 359 Q HN 0.268 nan 8.270 nan 0.000 0.436 360 G N 0.648 109.322 108.800 -0.210 0.000 2.514 360 G HA2 -0.322 3.638 3.960 0.001 0.000 0.217 360 G HA3 -0.322 3.638 3.960 0.001 0.000 0.217 360 G C 1.059 175.964 174.900 0.008 0.000 1.198 360 G CA 1.134 46.152 45.100 -0.137 0.000 0.780 360 G HN 0.417 nan 8.290 nan 0.000 0.565 361 D N 0.693 121.088 120.400 -0.007 0.000 2.106 361 D HA -0.118 4.523 4.640 0.001 0.000 0.191 361 D C 2.318 178.705 176.300 0.145 0.000 0.997 361 D CA 1.384 55.420 54.000 0.060 0.000 0.834 361 D CB -0.494 40.307 40.800 0.002 0.000 0.956 361 D HN 0.475 nan 8.370 nan 0.000 0.448 362 E N 0.226 120.459 120.200 0.055 0.000 2.118 362 E HA -0.165 4.185 4.350 0.001 0.000 0.195 362 E C 1.650 178.352 176.600 0.171 0.000 0.992 362 E CA 1.137 57.570 56.400 0.056 0.000 0.804 362 E CB 0.109 29.798 29.700 -0.019 0.000 0.741 362 E HN 0.236 nan 8.360 nan 0.000 0.458 363 D N -0.044 120.436 120.400 0.134 0.000 2.084 363 D HA -0.169 4.471 4.640 0.001 0.000 0.194 363 D C 1.643 178.057 176.300 0.190 0.000 0.990 363 D CA 0.718 54.801 54.000 0.138 0.000 0.826 363 D CB -0.516 40.334 40.800 0.084 0.000 0.971 363 D HN 0.099 nan 8.370 nan 0.000 0.453 364 F N 0.918 120.916 119.950 0.079 0.000 2.063 364 F HA -0.311 4.217 4.527 0.000 0.000 0.298 364 F C 2.213 178.079 175.800 0.110 0.000 1.109 364 F CA 1.570 59.618 58.000 0.082 0.000 1.212 364 F CB -0.571 38.472 39.000 0.071 0.000 0.973 364 F HN -0.026 nan 8.300 nan 0.000 0.480 365 F N 1.072 121.135 119.950 0.189 0.000 2.161 365 F HA -0.239 4.289 4.527 0.000 0.000 0.300 365 F C 2.068 177.846 175.800 -0.037 0.000 1.089 365 F CA 2.040 60.082 58.000 0.070 0.000 1.282 365 F CB -0.549 38.520 39.000 0.115 0.000 1.010 365 F HN -0.054 nan 8.300 nan 0.000 0.485 366 D N 0.385 120.931 120.400 0.243 0.000 2.178 366 D HA -0.132 4.509 4.640 0.001 0.000 0.202 366 D C 2.078 178.338 176.300 -0.066 0.000 0.974 366 D CA 1.011 55.080 54.000 0.114 0.000 0.841 366 D CB -0.297 40.592 40.800 0.149 0.000 0.953 366 D HN 0.351 nan 8.370 nan 0.000 0.478 367 L N 0.689 121.845 121.223 -0.111 0.000 2.179 367 L HA -0.013 4.327 4.340 0.001 0.000 0.208 367 L C 1.887 178.606 176.870 -0.251 0.000 1.096 367 L CA 1.434 56.180 54.840 -0.157 0.000 0.779 367 L CB -0.061 41.910 42.059 -0.147 0.000 0.922 367 L HN -0.194 nan 8.230 nan 0.000 0.443 368 K N -0.672 119.498 120.400 -0.383 0.000 2.103 368 K HA -0.110 4.210 4.320 0.001 0.000 0.207 368 K C 1.965 178.385 176.600 -0.300 0.000 1.048 368 K CA 1.237 57.293 56.287 -0.384 0.000 0.930 368 K CB -0.596 31.627 32.500 -0.462 0.000 0.716 368 K HN 0.529 nan 8.250 nan 0.000 0.444 369 G N 0.809 109.417 108.800 -0.319 0.000 2.408 369 G HA2 -0.238 3.723 3.960 0.001 0.000 0.217 369 G HA3 -0.238 3.723 3.960 0.001 0.000 0.217 369 G C 1.343 176.157 174.900 -0.143 0.000 1.150 369 G CA 0.344 45.302 45.100 -0.238 0.000 0.776 369 G HN 0.187 nan 8.290 nan 0.000 0.542 370 R N -0.623 119.803 120.500 -0.122 0.000 2.127 370 R HA -0.044 4.296 4.340 0.001 0.000 0.238 370 R C 2.417 178.667 176.300 -0.084 0.000 1.134 370 R CA 1.104 57.154 56.100 -0.083 0.000 0.975 370 R CB -0.436 29.823 30.300 -0.068 0.000 0.865 370 R HN 0.411 nan 8.270 nan 0.000 0.447 371 L N 1.233 122.392 121.223 -0.107 0.000 2.072 371 L HA -0.091 4.249 4.340 0.001 0.000 0.205 371 L C 1.397 178.216 176.870 -0.084 0.000 1.079 371 L CA 1.852 56.637 54.840 -0.092 0.000 0.752 371 L CB -0.405 41.591 42.059 -0.105 0.000 0.906 371 L HN -0.025 nan 8.230 nan 0.000 0.436 372 D N 0.097 120.436 120.400 -0.101 0.000 2.133 372 D HA -0.205 4.435 4.640 0.001 0.000 0.195 372 D C 1.721 177.982 176.300 -0.066 0.000 0.997 372 D CA 1.569 55.517 54.000 -0.085 0.000 0.840 372 D CB -0.226 40.513 40.800 -0.102 0.000 0.947 372 D HN 0.419 nan 8.370 nan 0.000 0.452 373 D N 0.352 120.714 120.400 -0.064 0.000 2.092 373 D HA -0.112 4.528 4.640 0.001 0.000 0.193 373 D C 2.345 178.618 176.300 -0.045 0.000 0.994 373 D CA 0.420 54.392 54.000 -0.048 0.000 0.828 373 D CB -0.476 40.298 40.800 -0.043 0.000 0.963 373 D HN 0.265 nan 8.370 nan 0.000 0.450 374 I N 0.721 121.262 120.570 -0.049 0.000 2.194 374 I HA -0.290 3.880 4.170 0.001 0.000 0.246 374 I C 2.428 178.516 176.117 -0.048 0.000 1.093 374 I CA 1.229 62.502 61.300 -0.045 0.000 1.355 374 I CB -0.129 37.844 38.000 -0.045 0.000 1.046 374 I HN -0.060 nan 8.210 nan 0.000 0.413 375 R N -0.409 120.060 120.500 -0.052 0.000 2.152 375 R HA -0.190 4.151 4.340 0.001 0.000 0.232 375 R C 2.131 178.401 176.300 -0.050 0.000 1.117 375 R CA 1.347 57.415 56.100 -0.054 0.000 0.981 375 R CB -0.279 29.991 30.300 -0.051 0.000 0.870 375 R HN 0.287 nan 8.270 nan 0.000 0.451 376 M N 0.263 119.837 119.600 -0.044 0.000 2.334 376 M HA -0.029 4.452 4.480 0.001 0.000 0.266 376 M C 1.321 177.600 176.300 -0.034 0.000 1.082 376 M CA 1.645 56.923 55.300 -0.037 0.000 1.141 376 M CB 0.452 33.032 32.600 -0.032 0.000 1.380 376 M HN -0.103 nan 8.290 nan 0.000 0.440 377 E N -0.786 119.393 120.200 -0.035 0.000 2.290 377 E HA 0.173 4.523 4.350 0.001 0.000 0.197 377 E C 0.159 176.739 176.600 -0.032 0.000 0.948 377 E CA 0.465 56.848 56.400 -0.029 0.000 0.895 377 E CB 0.245 29.930 29.700 -0.025 0.000 0.865 377 E HN 0.389 nan 8.360 nan 0.000 0.486 378 M N 2.836 122.412 119.600 -0.041 0.000 3.145 378 M HA 0.126 4.606 4.480 0.001 0.000 0.254 378 M C -0.033 176.219 176.300 -0.080 0.000 1.264 378 M CA 0.070 55.342 55.300 -0.047 0.000 1.293 378 M CB 0.077 32.652 32.600 -0.041 0.000 1.170 378 M HN -0.090 nan 8.290 nan 0.000 0.572 379 D N -0.765 119.586 120.400 -0.082 0.000 2.349 379 D HA 0.010 4.650 4.640 0.001 0.000 0.214 379 D C -0.034 176.163 176.300 -0.171 0.000 1.063 379 D CA 0.141 54.069 54.000 -0.121 0.000 0.847 379 D CB 0.666 41.417 40.800 -0.081 0.000 0.933 379 D HN 0.360 nan 8.370 nan 0.000 0.513 380 D N -0.284 120.045 120.400 -0.119 0.000 2.349 380 D HA 0.058 4.699 4.640 0.001 0.000 0.232 380 D C 0.477 176.758 176.300 -0.032 0.000 1.071 380 D CA -0.678 53.280 54.000 -0.070 0.000 0.832 380 D CB 0.832 41.635 40.800 0.005 0.000 1.086 380 D HN -0.240 nan 8.370 nan 0.000 0.504 381 F N 2.798 122.779 119.950 0.053 0.000 2.043 381 F HA -0.121 4.407 4.527 0.000 0.000 0.297 381 F C 2.607 178.479 175.800 0.120 0.000 1.118 381 F CA 1.909 59.954 58.000 0.074 0.000 1.202 381 F CB -0.823 38.198 39.000 0.034 0.000 0.965 381 F HN 0.594 nan 8.300 nan 0.000 0.482 382 G N -1.044 107.932 108.800 0.293 0.000 2.513 382 G HA2 -0.344 3.616 3.960 0.001 0.000 0.219 382 G HA3 -0.344 3.616 3.960 0.001 0.000 0.219 382 G C 1.579 176.617 174.900 0.230 0.000 1.160 382 G CA 1.211 46.455 45.100 0.240 0.000 0.767 382 G HN 0.429 nan 8.290 nan 0.000 0.571 383 E N -0.354 119.937 120.200 0.152 0.000 2.047 383 E HA -0.082 4.268 4.350 0.001 0.000 0.191 383 E C 2.772 179.433 176.600 0.102 0.000 0.987 383 E CA 1.034 57.495 56.400 0.101 0.000 0.799 383 E CB -0.063 29.669 29.700 0.055 0.000 0.752 383 E HN 0.252 nan 8.360 nan 0.000 0.449 384 V N 1.018 121.000 119.914 0.113 0.000 2.287 384 V HA -0.253 3.867 4.120 0.001 0.000 0.248 384 V C 2.124 178.314 176.094 0.160 0.000 1.053 384 V CA 1.964 64.325 62.300 0.102 0.000 1.027 384 V CB -0.709 31.171 31.823 0.093 0.000 0.646 384 V HN 0.342 nan 8.190 nan 0.000 0.447 385 F N 1.072 121.100 119.950 0.130 0.000 2.065 385 F HA -0.298 4.229 4.527 0.001 0.000 0.298 385 F C 2.591 178.462 175.800 0.119 0.000 1.112 385 F CA 2.459 60.562 58.000 0.172 0.000 1.212 385 F CB -0.521 38.599 39.000 0.200 0.000 0.975 385 F HN 0.131 nan 8.300 nan 0.000 0.476 386 Q N 0.668 120.512 119.800 0.074 0.000 2.096 386 Q HA -0.189 4.151 4.340 0.001 0.000 0.204 386 Q C 2.121 178.057 176.000 -0.108 0.000 0.982 386 Q CA 2.371 58.146 55.803 -0.046 0.000 0.850 386 Q CB -0.570 28.203 28.738 0.057 0.000 0.901 386 Q HN 0.646 nan 8.270 nan 0.000 0.422 387 I N -0.396 120.134 120.570 -0.067 0.000 2.179 387 I HA -0.291 3.879 4.170 0.001 0.000 0.242 387 I C 2.080 178.104 176.117 -0.155 0.000 1.088 387 I CA 1.117 62.366 61.300 -0.085 0.000 1.357 387 I CB -0.317 37.652 38.000 -0.053 0.000 1.051 387 I HN 0.250 nan 8.210 nan 0.000 0.409 388 I N 0.356 120.797 120.570 -0.215 0.000 2.151 388 I HA -0.354 3.816 4.170 0.001 0.000 0.243 388 I C 2.583 178.456 176.117 -0.408 0.000 1.080 388 I CA 1.567 62.646 61.300 -0.368 0.000 1.339 388 I CB -0.387 37.283 38.000 -0.551 0.000 1.039 388 I HN 0.261 nan 8.210 nan 0.000 0.409 389 L N 0.699 121.683 121.223 -0.398 0.000 1.990 389 L HA -0.294 4.046 4.340 0.001 0.000 0.213 389 L C 2.448 179.215 176.870 -0.172 0.000 1.072 389 L CA 1.762 56.430 54.840 -0.287 0.000 0.755 389 L CB -0.647 41.210 42.059 -0.337 0.000 0.889 389 L HN 0.394 nan 8.230 nan 0.000 0.432 390 N N -0.775 117.840 118.700 -0.143 0.000 2.104 390 N HA -0.157 4.583 4.740 0.001 0.000 0.190 390 N C 1.692 177.145 175.510 -0.095 0.000 1.024 390 N CA 1.897 54.891 53.050 -0.093 0.000 0.853 390 N CB -0.768 37.676 38.487 -0.071 0.000 1.008 390 N HN 0.351 nan 8.380 nan 0.000 0.424 391 T N 1.173 115.654 114.554 -0.122 0.000 2.622 391 T HA -0.107 4.244 4.350 0.001 0.000 0.266 391 T C 2.105 176.739 174.700 -0.111 0.000 1.047 391 T CA 1.992 64.024 62.100 -0.114 0.000 1.159 391 T CB -0.495 68.291 68.868 -0.138 0.000 0.863 391 T HN 0.284 nan 8.240 nan 0.000 0.422 392 V N -0.721 119.107 119.914 -0.144 0.000 3.129 392 V HA 0.278 4.399 4.120 0.001 0.000 0.259 392 V C 0.977 177.029 176.094 -0.070 0.000 1.116 392 V CA 0.142 62.376 62.300 -0.111 0.000 1.127 392 V CB -0.787 30.955 31.823 -0.134 0.000 0.742 392 V HN 0.231 nan 8.190 nan 0.000 0.474 393 K N 1.336 121.698 120.400 -0.065 0.000 2.489 393 K HA -0.026 4.295 4.320 0.001 0.000 0.278 393 K C 0.166 176.743 176.600 -0.038 0.000 1.000 393 K CA 0.889 57.152 56.287 -0.040 0.000 1.012 393 K CB -0.076 32.401 32.500 -0.038 0.000 0.903 393 K HN 0.518 nan 8.250 nan 0.000 0.485 394 D N 1.034 121.415 120.400 -0.031 0.000 2.746 394 D HA -0.168 4.472 4.640 0.001 0.000 0.236 394 D C -0.894 175.383 176.300 -0.038 0.000 1.129 394 D CA 1.326 55.308 54.000 -0.031 0.000 0.691 394 D CB -1.116 39.669 40.800 -0.025 0.000 1.077 394 D HN 0.466 nan 8.370 nan 0.000 0.432 395 S N -1.268 114.403 115.700 -0.048 0.000 2.556 395 S HA 0.388 4.858 4.470 0.001 0.000 0.271 395 S C 0.610 175.161 174.600 -0.081 0.000 1.135 395 S CA -0.846 57.320 58.200 -0.057 0.000 0.858 395 S CB 2.053 65.219 63.200 -0.058 0.000 1.114 395 S HN 0.024 nan 8.310 nan 0.000 0.468 396 K N 1.498 121.845 120.400 -0.088 0.000 2.585 396 K HA 0.023 4.343 4.320 0.001 0.000 0.194 396 K C 1.507 177.966 176.600 -0.235 0.000 1.037 396 K CA 0.981 57.185 56.287 -0.139 0.000 0.964 396 K CB -0.256 32.185 32.500 -0.099 0.000 0.787 396 K HN 0.606 nan 8.250 nan 0.000 0.488 397 A N 0.571 123.299 122.820 -0.153 0.000 2.169 397 A HA -0.040 4.280 4.320 0.001 0.000 0.210 397 A C 1.878 179.418 177.584 -0.074 0.000 1.168 397 A CA 0.223 52.190 52.037 -0.116 0.000 0.813 397 A CB 0.009 18.984 19.000 -0.041 0.000 0.861 397 A HN 0.300 nan 8.150 nan 0.000 0.481 398 E N 0.583 120.741 120.200 -0.070 0.000 2.038 398 E HA -0.174 4.177 4.350 0.001 0.000 0.195 398 E C -0.807 175.810 176.600 0.028 0.000 1.000 398 E CA 1.682 58.091 56.400 0.015 0.000 0.803 398 E CB -0.571 29.126 29.700 -0.006 0.000 0.750 398 E HN 0.402 nan 8.360 nan 0.000 0.448 399 P HA -0.155 nan 4.420 nan 0.000 0.216 399 P C 0.786 178.117 177.300 0.052 0.000 1.150 399 P CA 1.305 64.372 63.100 -0.055 0.000 0.837 399 P CB -0.062 31.552 31.700 -0.143 0.000 0.786 400 H N -2.214 116.890 119.070 0.056 0.000 2.357 400 H HA -0.054 4.503 4.556 0.001 0.000 0.301 400 H C 1.851 177.243 175.328 0.107 0.000 1.082 400 H CA 0.757 56.836 56.048 0.051 0.000 1.342 400 H CB -1.276 28.506 29.762 0.033 0.000 1.389 400 H HN 0.120 nan 8.280 nan 0.000 0.511 401 F N 1.283 121.299 119.950 0.111 0.000 2.102 401 F HA -0.136 4.391 4.527 0.000 0.000 0.298 401 F C 2.307 178.157 175.800 0.084 0.000 1.105 401 F CA 0.587 58.633 58.000 0.075 0.000 1.239 401 F CB -0.730 38.292 39.000 0.036 0.000 0.991 401 F HN 0.058 nan 8.300 nan 0.000 0.474 402 L N -0.135 121.067 121.223 -0.035 0.000 2.013 402 L HA -0.223 4.117 4.340 0.001 0.000 0.212 402 L C 2.709 179.555 176.870 -0.040 0.000 1.073 402 L CA 2.354 57.138 54.840 -0.093 0.000 0.753 402 L CB -1.379 40.677 42.059 -0.005 0.000 0.890 402 L HN 0.285 nan 8.230 nan 0.000 0.432 403 S N -1.067 114.657 115.700 0.041 0.000 2.399 403 S HA -0.127 4.343 4.470 0.001 0.000 0.231 403 S C 2.019 176.651 174.600 0.054 0.000 1.022 403 S CA 1.278 59.530 58.200 0.087 0.000 0.983 403 S CB -0.420 62.839 63.200 0.098 0.000 0.803 403 S HN 0.468 nan 8.310 nan 0.000 0.480 404 I N 1.293 121.853 120.570 -0.016 0.000 2.142 404 I HA -0.213 3.957 4.170 0.001 0.000 0.240 404 I C 2.210 178.304 176.117 -0.038 0.000 1.078 404 I CA 1.317 62.592 61.300 -0.042 0.000 1.343 404 I CB -0.463 37.558 38.000 0.035 0.000 1.046 404 I HN 0.309 nan 8.210 nan 0.000 0.405 405 L N -0.003 121.144 121.223 -0.126 0.000 2.079 405 L HA -0.260 4.080 4.340 0.001 0.000 0.210 405 L C 2.638 179.477 176.870 -0.052 0.000 1.081 405 L CA 1.505 56.270 54.840 -0.125 0.000 0.752 405 L CB -0.698 41.221 42.059 -0.233 0.000 0.896 405 L HN 0.357 nan 8.230 nan 0.000 0.433 406 Q N -0.935 118.857 119.800 -0.013 0.000 2.079 406 Q HA -0.203 4.137 4.340 0.001 0.000 0.200 406 Q C 2.148 178.159 176.000 0.018 0.000 0.974 406 Q CA 1.441 57.248 55.803 0.005 0.000 0.840 406 Q CB -0.116 28.637 28.738 0.025 0.000 0.898 406 Q HN 0.518 nan 8.270 nan 0.000 0.430 407 H N 0.057 119.083 119.070 -0.073 0.000 2.457 407 H HA -0.036 4.520 4.556 0.000 0.000 0.294 407 H C 1.701 176.957 175.328 -0.120 0.000 1.064 407 H CA 0.965 56.963 56.048 -0.083 0.000 1.330 407 H CB 0.060 29.779 29.762 -0.072 0.000 1.395 407 H HN 0.134 nan 8.280 nan 0.000 0.541 408 L N -0.322 120.897 121.223 -0.005 0.000 2.217 408 L HA -0.108 4.233 4.340 0.001 0.000 0.211 408 L C 1.738 178.574 176.870 -0.056 0.000 1.107 408 L CA 0.567 55.343 54.840 -0.106 0.000 0.783 408 L CB -0.159 41.832 42.059 -0.114 0.000 0.919 408 L HN 0.309 nan 8.230 nan 0.000 0.442 409 L N -0.831 120.366 121.223 -0.042 0.000 2.376 409 L HA -0.158 4.182 4.340 0.001 0.000 0.219 409 L C 2.059 178.887 176.870 -0.070 0.000 1.133 409 L CA 0.370 55.186 54.840 -0.040 0.000 0.816 409 L CB -0.062 41.968 42.059 -0.048 0.000 0.933 409 L HN 0.263 nan 8.230 nan 0.000 0.449 410 L N -0.767 120.391 121.223 -0.108 0.000 2.558 410 L HA 0.073 4.413 4.340 0.001 0.000 0.225 410 L C 0.810 177.561 176.870 -0.197 0.000 1.128 410 L CA 0.451 55.205 54.840 -0.144 0.000 0.868 410 L CB 0.199 42.149 42.059 -0.182 0.000 1.006 410 L HN -0.162 nan 8.230 nan 0.000 0.454 411 V N 1.279 121.059 119.914 -0.223 0.000 2.540 411 V HA -0.078 4.043 4.120 0.001 0.000 0.297 411 V C 1.054 176.999 176.094 -0.248 0.000 1.024 411 V CA -0.047 62.016 62.300 -0.395 0.000 1.105 411 V CB 0.109 31.784 31.823 -0.247 0.000 0.938 411 V HN 0.338 nan 8.190 nan 0.000 0.482 412 R N 4.325 124.641 120.500 -0.306 0.000 2.481 412 R HA -0.134 4.206 4.340 0.001 0.000 0.291 412 R C 0.664 176.964 176.300 0.001 0.000 0.934 412 R CA 0.224 56.279 56.100 -0.076 0.000 1.116 412 R CB -0.010 30.320 30.300 0.051 0.000 0.895 412 R HN 0.796 nan 8.270 nan 0.000 0.410 413 N N 3.330 122.035 118.700 0.008 0.000 3.050 413 N HA 0.002 4.743 4.740 0.001 0.000 0.289 413 N C -1.625 173.918 175.510 0.056 0.000 1.209 413 N CA -0.186 52.880 53.050 0.027 0.000 1.154 413 N CB 0.245 38.738 38.487 0.011 0.000 1.444 413 N HN 0.523 nan 8.380 nan 0.000 0.529 414 D N 0.569 121.019 120.400 0.084 0.000 2.649 414 D HA 0.103 4.743 4.640 0.001 0.000 0.249 414 D C 0.559 176.939 176.300 0.133 0.000 1.112 414 D CA -0.702 53.365 54.000 0.112 0.000 0.850 414 D CB 0.716 41.585 40.800 0.115 0.000 1.399 414 D HN 0.209 nan 8.370 nan 0.000 0.503 415 Y N 2.812 123.131 120.300 0.031 0.000 2.207 415 Y HA -0.179 4.372 4.550 0.000 0.000 0.287 415 Y C 1.426 177.345 175.900 0.032 0.000 1.156 415 Y CA 2.018 60.131 58.100 0.022 0.000 1.182 415 Y CB 0.316 38.783 38.460 0.012 0.000 0.979 415 Y HN 0.534 nan 8.280 nan 0.000 0.521 416 E N -0.464 119.813 120.200 0.129 0.000 2.086 416 E HA 0.026 4.376 4.350 0.001 0.000 0.190 416 E C 2.226 178.842 176.600 0.026 0.000 0.975 416 E CA 1.051 57.481 56.400 0.050 0.000 0.813 416 E CB -0.339 29.421 29.700 0.099 0.000 0.768 416 E HN 0.477 nan 8.360 nan 0.000 0.457 417 A N 0.720 123.590 122.820 0.083 0.000 1.975 417 A HA -0.056 4.264 4.320 0.001 0.000 0.215 417 A C 2.054 179.776 177.584 0.229 0.000 1.170 417 A CA 0.979 53.091 52.037 0.124 0.000 0.656 417 A CB -0.265 18.851 19.000 0.194 0.000 0.821 417 A HN 0.064 nan 8.150 nan 0.000 0.449 418 R N 0.154 120.767 120.500 0.189 0.000 2.073 418 R HA -0.108 4.232 4.340 0.001 0.000 0.234 418 R C -1.002 175.436 176.300 0.231 0.000 1.134 418 R CA 1.921 58.162 56.100 0.234 0.000 0.952 418 R CB -1.172 29.178 30.300 0.084 0.000 0.850 418 R HN 0.342 nan 8.270 nan 0.000 0.433 419 P HA -0.105 nan 4.420 nan 0.000 0.218 419 P C 0.756 178.125 177.300 0.117 0.000 1.149 419 P CA 1.327 64.444 63.100 0.028 0.000 0.817 419 P CB -0.045 31.607 31.700 -0.081 0.000 0.785 420 Q N -2.217 117.637 119.800 0.089 0.000 2.172 420 Q HA -0.154 4.186 4.340 0.001 0.000 0.200 420 Q C 1.862 177.892 176.000 0.050 0.000 0.964 420 Q CA 1.121 56.945 55.803 0.036 0.000 0.855 420 Q CB -0.515 28.195 28.738 -0.046 0.000 0.918 420 Q HN 0.319 nan 8.270 nan 0.000 0.444 421 Y N -0.574 119.787 120.300 0.101 0.000 2.114 421 Y HA -0.269 4.282 4.550 0.001 0.000 0.284 421 Y C 1.959 177.902 175.900 0.073 0.000 1.143 421 Y CA 1.476 59.620 58.100 0.074 0.000 1.135 421 Y CB -0.376 38.134 38.460 0.085 0.000 0.980 421 Y HN 0.102 nan 8.280 nan 0.000 0.499 422 Y N 0.123 120.537 120.300 0.189 0.000 2.114 422 Y HA -0.275 4.275 4.550 0.001 0.000 0.284 422 Y C 2.593 178.543 175.900 0.083 0.000 1.143 422 Y CA 1.923 60.092 58.100 0.116 0.000 1.135 422 Y CB -0.573 37.936 38.460 0.082 0.000 0.980 422 Y HN -0.006 nan 8.280 nan 0.000 0.499 423 K N 0.064 120.598 120.400 0.222 0.000 2.034 423 K HA -0.290 4.030 4.320 0.001 0.000 0.214 423 K C 2.087 178.735 176.600 0.080 0.000 1.051 423 K CA 2.061 58.420 56.287 0.119 0.000 0.931 423 K CB -0.633 31.911 32.500 0.074 0.000 0.715 423 K HN 0.253 nan 8.250 nan 0.000 0.446 424 L N 1.501 122.761 121.223 0.062 0.000 2.017 424 L HA -0.135 4.205 4.340 0.001 0.000 0.208 424 L C 2.046 178.940 176.870 0.040 0.000 1.073 424 L CA 1.522 56.380 54.840 0.031 0.000 0.745 424 L CB -0.340 41.716 42.059 -0.005 0.000 0.894 424 L HN 0.286 nan 8.230 nan 0.000 0.432 425 I N -0.397 120.202 120.570 0.049 0.000 2.194 425 I HA -0.302 3.869 4.170 0.001 0.000 0.246 425 I C 2.594 178.734 176.117 0.038 0.000 1.093 425 I CA 1.718 63.034 61.300 0.026 0.000 1.355 425 I CB -0.516 37.466 38.000 -0.031 0.000 1.046 425 I HN 0.465 nan 8.210 nan 0.000 0.413 426 E N 1.253 121.489 120.200 0.060 0.000 2.106 426 E HA -0.221 4.130 4.350 0.001 0.000 0.192 426 E C 1.894 178.525 176.600 0.052 0.000 0.984 426 E CA 1.310 57.751 56.400 0.069 0.000 0.806 426 E CB 0.055 29.811 29.700 0.093 0.000 0.750 426 E HN 0.574 nan 8.360 nan 0.000 0.458 427 E N -0.519 119.708 120.200 0.044 0.000 2.208 427 E HA -0.113 4.237 4.350 0.001 0.000 0.193 427 E C 2.268 178.887 176.600 0.032 0.000 0.988 427 E CA 0.788 57.209 56.400 0.034 0.000 0.828 427 E CB 0.001 29.718 29.700 0.027 0.000 0.763 427 E HN 0.308 nan 8.360 nan 0.000 0.478 428 C N 0.251 119.571 119.300 0.033 0.000 2.522 428 C HA -0.014 4.446 4.460 0.001 0.000 0.280 428 C C 2.724 177.739 174.990 0.042 0.000 1.303 428 C CA -0.059 58.979 59.018 0.033 0.000 1.709 428 C CB -0.508 27.250 27.740 0.030 0.000 2.071 428 C HN 0.234 nan 8.230 nan 0.000 0.492 429 V N 0.979 120.919 119.914 0.044 0.000 2.370 429 V HA -0.264 3.856 4.120 0.001 0.000 0.252 429 V C 2.679 178.804 176.094 0.052 0.000 1.068 429 V CA 2.550 64.881 62.300 0.052 0.000 1.061 429 V CB -0.926 30.930 31.823 0.055 0.000 0.656 429 V HN 0.675 nan 8.190 nan 0.000 0.455 430 S N -0.857 114.869 115.700 0.043 0.000 2.356 430 S HA -0.238 4.232 4.470 0.001 0.000 0.223 430 S C 2.043 176.669 174.600 0.044 0.000 1.032 430 S CA 1.495 59.716 58.200 0.036 0.000 1.005 430 S CB -0.249 62.968 63.200 0.027 0.000 0.867 430 S HN 0.635 nan 8.310 nan 0.000 0.449 431 Q N 0.528 120.353 119.800 0.040 0.000 2.234 431 Q HA -0.016 4.325 4.340 0.001 0.000 0.206 431 Q C 2.158 178.188 176.000 0.051 0.000 0.980 431 Q CA 1.158 56.977 55.803 0.027 0.000 0.869 431 Q CB -0.491 28.251 28.738 0.007 0.000 0.912 431 Q HN 0.639 nan 8.270 nan 0.000 0.436 432 I N -0.694 119.927 120.570 0.086 0.000 2.400 432 I HA -0.163 4.008 4.170 0.001 0.000 0.248 432 I C 2.133 178.350 176.117 0.165 0.000 1.109 432 I CA 0.546 61.932 61.300 0.144 0.000 1.425 432 I CB 0.020 38.094 38.000 0.125 0.000 1.094 432 I HN -0.057 nan 8.210 nan 0.000 0.425 433 V N 0.453 120.435 119.914 0.114 0.000 2.426 433 V HA -0.041 4.080 4.120 0.001 0.000 0.242 433 V C 1.348 177.492 176.094 0.083 0.000 1.036 433 V CA 0.811 63.169 62.300 0.097 0.000 1.044 433 V CB -0.064 31.795 31.823 0.060 0.000 0.688 433 V HN 0.251 nan 8.190 nan 0.000 0.462 434 L N 1.160 122.414 121.223 0.052 0.000 2.480 434 L HA 0.224 4.565 4.340 0.001 0.000 0.243 434 L C 0.412 177.368 176.870 0.144 0.000 1.315 434 L CA -0.191 54.652 54.840 0.004 0.000 1.231 434 L CB -0.651 41.351 42.059 -0.095 0.000 1.444 434 L HN 0.410 nan 8.230 nan 0.000 0.409 435 H N 1.485 120.621 119.070 0.110 0.000 2.690 435 H HA 0.134 4.690 4.556 0.001 0.000 0.365 435 H C 0.199 175.718 175.328 0.318 0.000 1.142 435 H CA 0.098 56.242 56.048 0.159 0.000 1.417 435 H CB 0.762 30.565 29.762 0.068 0.000 1.446 435 H HN 0.230 nan 8.280 nan 0.000 0.599 436 K N 2.285 122.754 120.400 0.114 0.000 2.295 436 K HA 0.017 4.337 4.320 0.001 0.000 0.270 436 K C 0.116 176.847 176.600 0.218 0.000 1.011 436 K CA 0.528 56.878 56.287 0.106 0.000 0.953 436 K CB 0.371 32.705 32.500 -0.276 0.000 0.956 436 K HN 0.927 nan 8.250 nan 0.000 0.477 437 N N 0.701 119.450 118.700 0.082 0.000 2.829 437 N HA -0.200 4.541 4.740 0.001 0.000 0.250 437 N C 0.151 175.732 175.510 0.119 0.000 1.090 437 N CA 0.017 53.111 53.050 0.073 0.000 0.781 437 N CB -1.106 37.415 38.487 0.056 0.000 1.124 437 N HN 0.959 nan 8.380 nan 0.000 0.559 438 G N 0.099 109.035 108.800 0.227 0.000 2.305 438 G HA2 -0.349 3.612 3.960 0.001 0.000 0.287 438 G HA3 -0.349 3.612 3.960 0.001 0.000 0.287 438 G C 0.185 175.128 174.900 0.072 0.000 1.036 438 G CA 1.045 46.230 45.100 0.142 0.000 0.887 438 G HN 0.899 nan 8.290 nan 0.000 0.505 439 T N -2.462 112.142 114.554 0.084 0.000 2.908 439 T HA 0.604 4.954 4.350 0.001 0.000 0.290 439 T C -0.329 174.261 174.700 -0.185 0.000 1.034 439 T CA -0.810 61.262 62.100 -0.046 0.000 1.010 439 T CB 2.442 71.265 68.868 -0.075 0.000 1.068 439 T HN -0.001 nan 8.240 nan 0.000 0.481 440 D N 2.694 122.954 120.400 -0.234 0.000 2.419 440 D HA 0.258 4.899 4.640 0.001 0.000 0.236 440 D C -2.117 173.735 176.300 -0.746 0.000 1.165 440 D CA -0.937 52.843 54.000 -0.367 0.000 0.882 440 D CB 0.275 40.880 40.800 -0.325 0.000 1.201 440 D HN 0.348 nan 8.370 nan 0.000 0.443 441 P HA 0.021 nan 4.420 nan 0.000 0.269 441 P C -0.295 176.513 177.300 -0.819 0.000 1.215 441 P CA -0.228 62.423 63.100 -0.748 0.000 0.780 441 P CB 0.405 31.925 31.700 -0.300 0.000 0.898 442 D N 1.651 121.784 120.400 -0.444 0.000 2.416 442 D HA 0.038 4.679 4.640 0.001 0.000 0.240 442 D C 0.281 176.466 176.300 -0.193 0.000 1.250 442 D CA -0.095 53.712 54.000 -0.321 0.000 0.967 442 D CB -0.581 40.121 40.800 -0.163 0.000 1.059 442 D HN 0.090 nan 8.370 nan 0.000 0.512 443 F N 1.987 121.911 119.950 -0.043 0.000 2.494 443 F HA -0.012 4.516 4.527 0.000 0.000 0.298 443 F C 2.159 177.939 175.800 -0.033 0.000 1.106 443 F CA 0.650 58.630 58.000 -0.032 0.000 1.452 443 F CB -0.225 38.759 39.000 -0.027 0.000 1.085 443 F HN 0.342 nan 8.300 nan 0.000 0.569 444 K N -0.296 120.161 120.400 0.095 0.000 2.334 444 K HA 0.073 4.393 4.320 0.001 0.000 0.195 444 K C 0.736 177.339 176.600 0.004 0.000 1.045 444 K CA 0.282 56.597 56.287 0.046 0.000 1.004 444 K CB 0.055 32.571 32.500 0.026 0.000 0.837 444 K HN 0.326 nan 8.250 nan 0.000 0.510 445 C N 1.424 120.721 119.300 -0.006 0.000 2.596 445 C HA 0.160 4.620 4.460 0.001 0.000 0.414 445 C C 1.406 176.362 174.990 -0.055 0.000 1.396 445 C CA -0.635 58.368 59.018 -0.026 0.000 1.698 445 C CB -0.033 27.699 27.740 -0.014 0.000 2.572 445 C HN 0.396 nan 8.230 nan 0.000 0.604 446 R N 1.007 121.425 120.500 -0.136 0.000 2.153 446 R HA 0.045 4.386 4.340 0.001 0.000 0.218 446 R C 0.242 176.281 176.300 -0.436 0.000 1.072 446 R CA 0.758 56.685 56.100 -0.288 0.000 0.990 446 R CB -0.096 29.974 30.300 -0.382 0.000 0.889 446 R HN 0.795 nan 8.270 nan 0.000 0.452 447 H N 0.439 119.515 119.070 0.010 0.000 2.736 447 H HA 0.141 4.698 4.556 0.001 0.000 0.271 447 H C -0.834 174.500 175.328 0.008 0.000 1.184 447 H CA -0.816 55.238 56.048 0.009 0.000 1.378 447 H CB 0.772 30.537 29.762 0.005 0.000 1.428 447 H HN -0.014 nan 8.280 nan 0.000 0.500 448 L N 3.265 124.546 121.223 0.097 0.000 2.367 448 L HA 0.149 4.489 4.340 0.001 0.000 0.275 448 L C -0.105 176.806 176.870 0.069 0.000 1.129 448 L CA -0.134 54.748 54.840 0.070 0.000 0.839 448 L CB 0.584 42.681 42.059 0.064 0.000 1.133 448 L HN 0.377 nan 8.230 nan 0.000 0.453 449 Q N 6.512 126.342 119.800 0.049 0.000 2.293 449 Q HA 0.502 4.842 4.340 0.001 0.000 0.261 449 Q C -1.026 174.986 176.000 0.021 0.000 0.960 449 Q CA -0.297 55.525 55.803 0.031 0.000 0.882 449 Q CB 2.428 31.177 28.738 0.018 0.000 1.275 449 Q HN 0.659 nan 8.270 nan 0.000 0.445 450 I N 1.625 122.205 120.570 0.016 0.000 2.418 450 I HA 0.236 4.406 4.170 0.001 0.000 0.287 450 I C -0.410 175.706 176.117 -0.000 0.000 1.008 450 I CA -0.509 60.796 61.300 0.008 0.000 1.104 450 I CB 1.917 39.928 38.000 0.019 0.000 1.264 450 I HN 0.300 nan 8.210 nan 0.000 0.438 451 D N 7.485 127.879 120.400 -0.011 0.000 2.392 451 D HA 0.312 4.953 4.640 0.001 0.000 0.228 451 D C 0.795 177.090 176.300 -0.007 0.000 1.074 451 D CA -0.079 53.914 54.000 -0.011 0.000 0.838 451 D CB 1.857 42.646 40.800 -0.018 0.000 1.067 451 D HN 0.548 nan 8.370 nan 0.000 0.511 452 I N -0.610 119.959 120.570 -0.001 0.000 3.928 452 I HA 0.310 4.481 4.170 0.001 0.000 0.335 452 I C 0.489 176.609 176.117 0.003 0.000 1.325 452 I CA -0.315 60.987 61.300 0.004 0.000 1.107 452 I CB 0.319 38.324 38.000 0.008 0.000 1.014 452 I HN 0.014 nan 8.210 nan 0.000 0.400 453 E N 2.562 122.761 120.200 -0.001 0.000 2.404 453 E HA 0.204 4.555 4.350 0.001 0.000 0.261 453 E C -0.196 176.405 176.600 0.001 0.000 1.074 453 E CA -0.440 55.959 56.400 -0.000 0.000 0.917 453 E CB 0.809 30.507 29.700 -0.003 0.000 0.965 453 E HN 0.341 nan 8.360 nan 0.000 0.433 454 R N 2.910 123.413 120.500 0.004 0.000 2.570 454 R HA -0.010 4.330 4.340 0.001 0.000 0.277 454 R C 1.181 177.481 176.300 0.001 0.000 1.039 454 R CA -0.185 55.919 56.100 0.007 0.000 1.065 454 R CB 0.385 30.690 30.300 0.009 0.000 0.964 454 R HN 0.595 nan 8.270 nan 0.000 0.428 455 L N 2.039 123.262 121.223 -0.000 0.000 1.973 455 L HA -0.088 4.252 4.340 0.001 0.000 0.208 455 L C 0.729 177.596 176.870 -0.004 0.000 1.073 455 L CA 1.374 56.208 54.840 -0.010 0.000 0.746 455 L CB -0.079 41.966 42.059 -0.023 0.000 0.891 455 L HN 0.342 nan 8.230 nan 0.000 0.433 456 V N -1.062 118.854 119.914 0.004 0.000 2.975 456 V HA 0.286 4.407 4.120 0.001 0.000 0.318 456 V C -0.430 175.670 176.094 0.010 0.000 1.077 456 V CA -0.789 61.515 62.300 0.007 0.000 1.000 456 V CB 2.109 33.939 31.823 0.011 0.000 1.066 456 V HN 0.136 nan 8.190 nan 0.000 0.452 457 D N 0.000 120.405 120.400 0.009 0.000 6.856 457 D HA 0.000 4.640 4.640 0.001 0.000 0.175 457 D CA 0.000 54.006 54.000 0.010 0.000 0.868 457 D CB 0.000 40.804 40.800 0.007 0.000 0.688 457 D HN 0.000 nan 8.370 nan 0.000 0.683