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 2hbh_1_A DATA FIRST_RESID 154 DATA SEQUENCE HMLSDEQMQI INSLVEAHHK TYDDSYSDFV RFRPPVRXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXRLS DATA SEQUENCE MLPHLADLVS YSIQKVIGFA KMIPGFRDLT AEDQIALLKS SAIEIIMLRS DATA SEQUENCE NQSFSLEDMS WSCGGPDFKY CINDVTKAGH TLELLEPLVK FQVGLKKLKL DATA SEQUENCE HEEEHVLLMA ICLLSPDRPG VQDHVRIEAL QDRLCDVLQA YIRIQHPGGR DATA SEQUENCE LLYAKMIQKL ADLRSLNEEH SKQYRSLSFQ PEHSMQLTPL VLEVFGSEV 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 154 H HA 0.000 nan 4.556 nan 0.000 0.296 154 H C 0.000 175.318 175.328 -0.016 0.000 0.993 154 H CA 0.000 56.039 56.048 -0.014 0.000 1.023 154 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 155 M N 3.400 122.928 119.600 -0.119 0.000 2.683 155 M HA 0.505 4.983 4.480 -0.002 0.000 0.274 155 M C -1.165 175.089 176.300 -0.076 0.000 1.272 155 M CA -1.152 54.137 55.300 -0.020 0.000 0.833 155 M CB 2.459 35.050 32.600 -0.015 0.000 1.708 155 M HN 0.235 nan 8.290 nan 0.000 0.463 156 L N 2.132 123.356 121.223 0.002 0.000 2.482 156 L HA 0.331 4.670 4.340 -0.002 0.000 0.273 156 L C 0.706 177.570 176.870 -0.009 0.000 1.228 156 L CA -0.209 54.641 54.840 0.016 0.000 0.827 156 L CB 0.917 43.016 42.059 0.066 0.000 1.099 156 L HN 0.993 nan 8.230 nan 0.000 0.494 157 S N -0.658 115.041 115.700 -0.003 0.000 2.722 157 S HA 0.229 4.698 4.470 -0.002 0.000 0.292 157 S C 0.346 174.952 174.600 0.009 0.000 1.135 157 S CA -0.766 57.429 58.200 -0.008 0.000 1.003 157 S CB 1.780 64.972 63.200 -0.014 0.000 1.067 157 S HN 0.621 nan 8.310 nan 0.000 0.546 158 D N 0.889 121.292 120.400 0.005 0.000 2.103 158 D HA -0.141 4.497 4.640 -0.002 0.000 0.190 158 D C 1.811 178.120 176.300 0.015 0.000 0.997 158 D CA 1.953 55.959 54.000 0.011 0.000 0.833 158 D CB -0.166 40.638 40.800 0.006 0.000 0.961 158 D HN 0.824 nan 8.370 nan 0.000 0.447 159 E N 0.126 120.332 120.200 0.011 0.000 2.049 159 E HA -0.296 4.053 4.350 -0.002 0.000 0.198 159 E C 2.064 178.676 176.600 0.020 0.000 1.007 159 E CA 1.361 57.769 56.400 0.012 0.000 0.809 159 E CB 0.024 29.730 29.700 0.009 0.000 0.749 159 E HN 0.393 nan 8.360 nan 0.000 0.450 160 Q N 0.040 119.856 119.800 0.027 0.000 2.002 160 Q HA -0.215 4.124 4.340 -0.002 0.000 0.204 160 Q C 2.334 178.364 176.000 0.050 0.000 0.988 160 Q CA 1.879 57.707 55.803 0.042 0.000 0.843 160 Q CB -0.368 28.402 28.738 0.054 0.000 0.908 160 Q HN 0.397 nan 8.270 nan 0.000 0.420 161 M N 0.746 120.379 119.600 0.054 0.000 2.149 161 M HA -0.265 4.214 4.480 -0.002 0.000 0.261 161 M C 1.826 178.151 176.300 0.042 0.000 1.064 161 M CA 1.761 57.099 55.300 0.063 0.000 1.102 161 M CB -0.101 32.535 32.600 0.059 0.000 1.369 161 M HN 0.248 nan 8.290 nan 0.000 0.408 162 Q N 0.109 119.927 119.800 0.029 0.000 2.170 162 Q HA -0.119 4.220 4.340 -0.002 0.000 0.203 162 Q C 1.957 177.963 176.000 0.011 0.000 0.976 162 Q CA 1.544 57.358 55.803 0.018 0.000 0.858 162 Q CB -0.129 28.617 28.738 0.013 0.000 0.907 162 Q HN 0.596 nan 8.270 nan 0.000 0.433 163 I N 0.225 120.802 120.570 0.011 0.000 2.394 163 I HA -0.267 3.902 4.170 -0.002 0.000 0.251 163 I C 1.927 178.041 176.117 -0.005 0.000 1.136 163 I CA 0.992 62.292 61.300 -0.000 0.000 1.425 163 I CB -0.084 37.919 38.000 0.006 0.000 1.079 163 I HN 0.234 nan 8.210 nan 0.000 0.425 164 I N 0.501 121.076 120.570 0.007 0.000 2.286 164 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 164 I C 2.079 178.192 176.117 -0.006 0.000 1.104 164 I CA 0.983 62.280 61.300 -0.005 0.000 1.397 164 I CB -0.488 37.520 38.000 0.014 0.000 1.072 164 I HN 0.256 nan 8.210 nan 0.000 0.417 165 N N 0.634 119.339 118.700 0.008 0.000 2.223 165 N HA -0.133 4.606 4.740 -0.002 0.000 0.185 165 N C 2.000 177.508 175.510 -0.005 0.000 1.016 165 N CA 1.306 54.361 53.050 0.008 0.000 0.863 165 N CB -0.309 38.189 38.487 0.019 0.000 0.983 165 N HN 0.207 nan 8.380 nan 0.000 0.429 166 S N 0.955 116.649 115.700 -0.010 0.000 2.355 166 S HA 0.084 4.553 4.470 -0.002 0.000 0.222 166 S C 2.117 176.701 174.600 -0.027 0.000 1.031 166 S CA 0.546 58.733 58.200 -0.022 0.000 0.993 166 S CB -0.133 63.046 63.200 -0.035 0.000 0.859 166 S HN 0.224 nan 8.310 nan 0.000 0.453 167 L N 1.036 122.244 121.223 -0.025 0.000 2.027 167 L HA -0.060 4.279 4.340 -0.002 0.000 0.206 167 L C 2.316 179.255 176.870 0.115 0.000 1.074 167 L CA 0.893 55.753 54.840 0.033 0.000 0.745 167 L CB -0.736 41.345 42.059 0.037 0.000 0.898 167 L HN 0.189 nan 8.230 nan 0.000 0.433 168 V N -0.030 119.879 119.914 -0.008 0.000 2.490 168 V HA -0.275 3.844 4.120 -0.002 0.000 0.250 168 V C 2.449 178.355 176.094 -0.313 0.000 1.061 168 V CA 1.927 64.135 62.300 -0.153 0.000 1.064 168 V CB -0.440 31.285 31.823 -0.164 0.000 0.670 168 V HN 0.507 nan 8.190 nan 0.000 0.461 169 E N 0.308 120.441 120.200 -0.112 0.000 2.072 169 E HA -0.146 4.202 4.350 -0.002 0.000 0.190 169 E C 2.269 178.901 176.600 0.053 0.000 0.982 169 E CA 1.070 57.448 56.400 -0.036 0.000 0.803 169 E CB -0.202 29.510 29.700 0.021 0.000 0.755 169 E HN 0.538 nan 8.360 nan 0.000 0.453 170 A N 0.605 123.485 122.820 0.100 0.000 1.908 170 A HA -0.249 4.069 4.320 -0.002 0.000 0.218 170 A C 2.001 179.820 177.584 0.391 0.000 1.181 170 A CA 2.005 54.161 52.037 0.199 0.000 0.627 170 A CB -0.920 18.132 19.000 0.086 0.000 0.818 170 A HN 0.472 nan 8.150 nan 0.000 0.445 171 H N -0.742 118.491 119.070 0.271 0.000 2.326 171 H HA -0.117 4.437 4.556 -0.002 0.000 0.301 171 H C 1.877 177.320 175.328 0.192 0.000 1.081 171 H CA 2.189 58.317 56.048 0.135 0.000 1.334 171 H CB -0.595 29.152 29.762 -0.024 0.000 1.385 171 H HN 0.748 nan 8.280 nan 0.000 0.504 172 H N -0.355 118.728 119.070 0.021 0.000 2.387 172 H HA -0.110 4.445 4.556 -0.002 0.000 0.299 172 H C 2.089 177.409 175.328 -0.014 0.000 1.099 172 H CA 1.138 57.153 56.048 -0.055 0.000 1.315 172 H CB 0.176 29.944 29.762 0.009 0.000 1.380 172 H HN 0.273 nan 8.280 nan 0.000 0.513 173 K N 0.949 121.451 120.400 0.170 0.000 2.365 173 K HA -0.071 4.248 4.320 -0.002 0.000 0.199 173 K C 1.044 177.698 176.600 0.090 0.000 1.045 173 K CA 1.496 57.850 56.287 0.112 0.000 0.962 173 K CB 0.357 32.920 32.500 0.104 0.000 0.759 173 K HN 0.344 nan 8.250 nan 0.000 0.469 174 T N -3.073 111.545 114.554 0.107 0.000 3.231 174 T HA 0.127 4.476 4.350 -0.002 0.000 0.292 174 T C -0.748 174.010 174.700 0.096 0.000 1.001 174 T CA -0.646 61.509 62.100 0.092 0.000 0.920 174 T CB -0.039 68.915 68.868 0.143 0.000 1.140 174 T HN 0.094 nan 8.240 nan 0.000 0.525 175 Y N 1.839 122.078 120.300 -0.101 0.000 2.307 175 Y HA 0.514 5.063 4.550 -0.002 0.000 0.323 175 Y C -1.769 174.047 175.900 -0.140 0.000 1.100 175 Y CA -1.806 56.221 58.100 -0.122 0.000 1.140 175 Y CB 1.592 39.840 38.460 -0.352 0.000 1.159 175 Y HN 0.176 nan 8.280 nan 0.000 0.436 176 D N 3.990 124.259 120.400 -0.218 0.000 2.317 176 D HA 0.155 4.793 4.640 -0.002 0.000 0.234 176 D C 0.260 176.253 176.300 -0.511 0.000 1.112 176 D CA 0.063 53.916 54.000 -0.245 0.000 0.840 176 D CB 0.979 41.645 40.800 -0.224 0.000 1.078 176 D HN 0.633 nan 8.370 nan 0.000 0.486 177 D N 1.901 122.128 120.400 -0.288 0.000 2.378 177 D HA -0.086 4.553 4.640 -0.002 0.000 0.227 177 D C 0.955 176.859 176.300 -0.660 0.000 1.012 177 D CA 0.435 54.204 54.000 -0.386 0.000 0.905 177 D CB 0.414 41.163 40.800 -0.086 0.000 0.895 177 D HN 0.458 nan 8.370 nan 0.000 0.532 178 S N -0.942 114.363 115.700 -0.658 0.000 2.540 178 S HA -0.044 4.425 4.470 -0.002 0.000 0.222 178 S C 0.642 174.984 174.600 -0.430 0.000 1.008 178 S CA -0.439 57.515 58.200 -0.411 0.000 0.939 178 S CB -0.246 62.830 63.200 -0.207 0.000 0.865 178 S HN 0.236 nan 8.310 nan 0.000 0.499 179 Y N 1.847 121.922 120.300 -0.374 0.000 3.225 179 Y HA -0.260 4.289 4.550 -0.002 0.000 0.211 179 Y C 1.406 176.955 175.900 -0.585 0.000 1.223 179 Y CA 0.367 57.984 58.100 -0.804 0.000 1.284 179 Y CB -2.921 34.738 38.460 -1.334 0.000 1.367 179 Y HN 0.318 nan 8.280 nan 0.000 0.566 180 S N -0.846 114.710 115.700 -0.239 0.000 2.481 180 S HA -0.142 4.327 4.470 -0.002 0.000 0.231 180 S C 1.459 175.989 174.600 -0.117 0.000 0.996 180 S CA 1.049 59.178 58.200 -0.119 0.000 0.942 180 S CB 0.031 63.182 63.200 -0.081 0.000 0.768 180 S HN 0.564 nan 8.310 nan 0.000 0.520 181 D N 0.689 120.992 120.400 -0.161 0.000 2.347 181 D HA 0.071 4.710 4.640 -0.002 0.000 0.213 181 D C 0.920 176.866 176.300 -0.591 0.000 0.985 181 D CA 0.380 54.236 54.000 -0.239 0.000 0.879 181 D CB -0.154 40.549 40.800 -0.162 0.000 0.919 181 D HN 0.293 nan 8.370 nan 0.000 0.526 182 F N 1.097 120.436 119.950 -1.018 0.000 2.373 182 F HA -0.128 4.398 4.527 -0.002 0.000 0.300 182 F C 2.390 177.634 175.800 -0.927 0.000 1.080 182 F CA 0.313 57.389 58.000 -1.540 0.000 1.417 182 F CB -1.056 37.064 39.000 -1.466 0.000 1.070 182 F HN -0.081 nan 8.300 nan 0.000 0.546 183 V N -1.955 117.853 119.914 -0.177 0.000 3.041 183 V HA -0.034 4.085 4.120 -0.002 0.000 0.260 183 V C 1.967 178.073 176.094 0.019 0.000 1.105 183 V CA 0.986 63.353 62.300 0.111 0.000 1.125 183 V CB -0.594 31.321 31.823 0.153 0.000 0.730 183 V HN 0.200 nan 8.190 nan 0.000 0.479 184 R N -0.510 119.911 120.500 -0.131 0.000 2.299 184 R HA 0.307 4.646 4.340 -0.002 0.000 0.197 184 R C 0.432 176.815 176.300 0.137 0.000 0.971 184 R CA 0.017 56.114 56.100 -0.005 0.000 1.030 184 R CB -0.097 30.200 30.300 -0.007 0.000 0.932 184 R HN 0.504 nan 8.270 nan 0.000 0.477 185 F N 1.288 121.239 119.950 0.001 0.000 2.403 185 F HA 0.222 4.748 4.527 -0.002 0.000 0.320 185 F C 1.159 177.022 175.800 0.106 0.000 1.176 185 F CA -1.099 56.889 58.000 -0.021 0.000 1.206 185 F CB 0.552 39.458 39.000 -0.156 0.000 1.235 185 F HN -0.264 nan 8.300 nan 0.000 0.565 186 R N 2.399 123.081 120.500 0.304 0.000 2.537 186 R HA 0.102 4.440 4.340 -0.002 0.000 0.280 186 R C -2.281 174.223 176.300 0.339 0.000 1.058 186 R CA -1.411 54.829 56.100 0.233 0.000 1.057 186 R CB -0.078 30.308 30.300 0.143 0.000 0.973 186 R HN 0.230 nan 8.270 nan 0.000 0.438 187 P HA -0.030 nan 4.420 nan 0.000 0.265 187 P C -2.466 174.881 177.300 0.079 0.000 1.187 187 P CA -0.823 62.370 63.100 0.156 0.000 0.766 187 P CB 0.120 31.879 31.700 0.099 0.000 0.820 188 P HA 0.168 nan 4.420 nan 0.000 0.277 188 P C -0.793 176.515 177.300 0.013 0.000 1.240 188 P CA -0.167 62.877 63.100 -0.092 0.000 0.798 188 P CB 0.834 32.378 31.700 -0.260 0.000 0.979 189 V N 3.513 123.460 119.914 0.055 0.000 2.569 189 V HA 0.426 4.545 4.120 -0.002 0.000 0.301 189 V C 0.407 176.531 176.094 0.050 0.000 1.044 189 V CA -0.541 61.785 62.300 0.044 0.000 0.874 189 V CB 1.839 33.689 31.823 0.045 0.000 1.002 189 V HN 0.575 nan 8.190 nan 0.000 0.424 252 L N 3.012 124.208 121.223 -0.045 0.000 3.472 252 L HA -0.246 4.092 4.340 -0.002 0.000 0.485 252 L C 1.000 177.845 176.870 -0.041 0.000 1.312 252 L CA 0.929 55.712 54.840 -0.096 0.000 0.869 252 L CB -2.098 39.805 42.059 -0.261 0.000 1.687 252 L HN 0.745 nan 8.230 nan 0.000 0.853 253 S N -1.671 114.028 115.700 -0.002 0.000 2.436 253 S HA 0.023 4.492 4.470 -0.002 0.000 0.228 253 S C 1.581 176.205 174.600 0.039 0.000 1.014 253 S CA 0.511 58.724 58.200 0.023 0.000 0.950 253 S CB 0.109 63.327 63.200 0.031 0.000 0.784 253 S HN 0.491 nan 8.310 nan 0.000 0.504 254 M N 0.983 120.608 119.600 0.041 0.000 2.558 254 M HA 0.286 4.765 4.480 -0.002 0.000 0.255 254 M C 1.825 178.153 176.300 0.048 0.000 1.113 254 M CA 0.276 55.621 55.300 0.076 0.000 1.097 254 M CB -1.172 31.483 32.600 0.091 0.000 1.426 254 M HN 0.393 nan 8.290 nan 0.000 0.488 255 L N 1.836 123.055 121.223 -0.006 0.000 2.021 255 L HA -0.128 4.210 4.340 -0.002 0.000 0.215 255 L C -0.875 175.979 176.870 -0.026 0.000 1.074 255 L CA 2.506 57.322 54.840 -0.040 0.000 0.760 255 L CB -1.987 40.019 42.059 -0.088 0.000 0.889 255 L HN 0.090 nan 8.230 nan 0.000 0.433 256 P HA -0.177 nan 4.420 nan 0.000 0.215 256 P C 1.280 178.578 177.300 -0.003 0.000 1.157 256 P CA 1.790 64.898 63.100 0.013 0.000 0.868 256 P CB -0.115 31.614 31.700 0.050 0.000 0.788 257 H N -0.564 118.483 119.070 -0.039 0.000 2.326 257 H HA 0.001 4.556 4.556 -0.002 0.000 0.301 257 H C 1.779 176.978 175.328 -0.215 0.000 1.081 257 H CA 1.390 57.406 56.048 -0.054 0.000 1.334 257 H CB -0.960 28.840 29.762 0.064 0.000 1.385 257 H HN -0.055 nan 8.280 nan 0.000 0.504 258 L N -0.320 120.745 121.223 -0.264 0.000 2.201 258 L HA -0.059 4.280 4.340 -0.002 0.000 0.212 258 L C 2.720 179.364 176.870 -0.376 0.000 1.105 258 L CA 0.763 55.363 54.840 -0.401 0.000 0.775 258 L CB -0.586 41.337 42.059 -0.226 0.000 0.913 258 L HN 0.422 nan 8.230 nan 0.000 0.440 259 A N 0.030 122.698 122.820 -0.254 0.000 1.873 259 A HA -0.215 4.104 4.320 -0.002 0.000 0.215 259 A C 1.903 179.286 177.584 -0.335 0.000 1.186 259 A CA 1.839 53.763 52.037 -0.188 0.000 0.616 259 A CB -0.429 18.515 19.000 -0.093 0.000 0.823 259 A HN 0.308 nan 8.150 nan 0.000 0.442 260 D N -0.527 119.580 120.400 -0.488 0.000 2.178 260 D HA -0.105 4.534 4.640 -0.002 0.000 0.202 260 D C 1.807 177.289 176.300 -1.363 0.000 0.974 260 D CA 1.074 54.620 54.000 -0.758 0.000 0.841 260 D CB -0.269 40.106 40.800 -0.708 0.000 0.953 260 D HN 0.365 nan 8.370 nan 0.000 0.478 261 L N 0.475 120.864 121.223 -1.390 0.000 2.005 261 L HA -0.112 4.226 4.340 -0.002 0.000 0.207 261 L C 2.176 178.693 176.870 -0.589 0.000 1.072 261 L CA 1.388 55.467 54.840 -1.269 0.000 0.744 261 L CB -0.644 40.809 42.059 -1.011 0.000 0.895 261 L HN -0.138 nan 8.230 nan 0.000 0.433 262 V N -0.865 118.788 119.914 -0.434 0.000 2.343 262 V HA -0.271 3.847 4.120 -0.002 0.000 0.247 262 V C 2.783 178.770 176.094 -0.178 0.000 1.051 262 V CA 1.882 64.049 62.300 -0.221 0.000 1.036 262 V CB -0.871 30.888 31.823 -0.107 0.000 0.654 262 V HN 0.625 nan 8.190 nan 0.000 0.451 263 S N -1.320 114.249 115.700 -0.218 0.000 2.368 263 S HA -0.243 4.225 4.470 -0.002 0.000 0.225 263 S C 1.986 176.509 174.600 -0.129 0.000 1.030 263 S CA 1.813 59.909 58.200 -0.174 0.000 0.999 263 S CB -0.433 62.668 63.200 -0.165 0.000 0.844 263 S HN 0.693 nan 8.310 nan 0.000 0.459 264 Y N 2.037 122.171 120.300 -0.278 0.000 2.181 264 Y HA -0.110 4.439 4.550 -0.002 0.000 0.288 264 Y C 2.471 178.330 175.900 -0.067 0.000 1.146 264 Y CA 2.015 60.037 58.100 -0.131 0.000 1.164 264 Y CB -0.648 37.754 38.460 -0.096 0.000 0.982 264 Y HN 0.276 nan 8.280 nan 0.000 0.515 265 S N 0.479 116.173 115.700 -0.009 0.000 2.402 265 S HA -0.135 4.333 4.470 -0.002 0.000 0.229 265 S C 1.989 176.527 174.600 -0.103 0.000 1.021 265 S CA 1.478 59.657 58.200 -0.036 0.000 0.974 265 S CB -0.414 62.799 63.200 0.021 0.000 0.800 265 S HN 0.497 nan 8.310 nan 0.000 0.484 266 I N 1.573 122.064 120.570 -0.132 0.000 2.252 266 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 266 I C 2.669 178.705 176.117 -0.135 0.000 1.102 266 I CA 1.170 62.382 61.300 -0.147 0.000 1.385 266 I CB -0.369 37.501 38.000 -0.217 0.000 1.064 266 I HN 0.309 nan 8.210 nan 0.000 0.414 267 Q N 0.515 120.218 119.800 -0.163 0.000 2.135 267 Q HA -0.202 4.136 4.340 -0.002 0.000 0.204 267 Q C 2.151 178.064 176.000 -0.144 0.000 0.981 267 Q CA 1.232 56.944 55.803 -0.153 0.000 0.856 267 Q CB 0.069 28.695 28.738 -0.187 0.000 0.902 267 Q HN 0.326 nan 8.270 nan 0.000 0.425 268 K N -0.157 120.130 120.400 -0.188 0.000 2.116 268 K HA -0.035 4.284 4.320 -0.002 0.000 0.203 268 K C 2.051 178.653 176.600 0.003 0.000 1.052 268 K CA 0.665 56.884 56.287 -0.113 0.000 0.952 268 K CB -0.343 32.072 32.500 -0.142 0.000 0.729 268 K HN 0.082 nan 8.250 nan 0.000 0.446 269 V N 1.870 121.778 119.914 -0.009 0.000 2.427 269 V HA -0.189 3.930 4.120 -0.002 0.000 0.248 269 V C 2.298 178.414 176.094 0.035 0.000 1.051 269 V CA 1.303 63.628 62.300 0.042 0.000 1.048 269 V CB -0.373 31.447 31.823 -0.006 0.000 0.666 269 V HN 0.178 nan 8.190 nan 0.000 0.456 270 I N 0.546 121.103 120.570 -0.021 0.000 2.252 270 I HA -0.152 4.017 4.170 -0.002 0.000 0.245 270 I C 2.589 178.691 176.117 -0.024 0.000 1.102 270 I CA 1.668 62.947 61.300 -0.034 0.000 1.385 270 I CB -0.887 37.096 38.000 -0.029 0.000 1.064 270 I HN 0.403 nan 8.210 nan 0.000 0.414 271 G N 0.581 109.384 108.800 0.005 0.000 2.418 271 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.217 271 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.217 271 G C 1.593 176.521 174.900 0.047 0.000 1.158 271 G CA 0.503 45.617 45.100 0.023 0.000 0.771 271 G HN 0.313 nan 8.290 nan 0.000 0.545 272 F N 2.434 122.340 119.950 -0.073 0.000 2.113 272 F HA 0.118 4.644 4.527 -0.002 0.000 0.297 272 F C 2.794 178.486 175.800 -0.180 0.000 1.103 272 F CA 1.197 59.151 58.000 -0.076 0.000 1.248 272 F CB -0.492 38.486 39.000 -0.037 0.000 0.999 272 F HN 0.226 nan 8.300 nan 0.000 0.475 273 A N 0.547 123.175 122.820 -0.320 0.000 1.883 273 A HA -0.263 4.056 4.320 -0.002 0.000 0.217 273 A C 2.186 179.315 177.584 -0.759 0.000 1.186 273 A CA 2.063 53.612 52.037 -0.813 0.000 0.624 273 A CB -0.850 17.569 19.000 -0.968 0.000 0.822 273 A HN 0.494 nan 8.150 nan 0.000 0.444 274 K N -1.176 119.042 120.400 -0.303 0.000 2.442 274 K HA 0.013 4.332 4.320 -0.002 0.000 0.198 274 K C 1.183 177.747 176.600 -0.060 0.000 1.044 274 K CA 1.176 57.453 56.287 -0.017 0.000 0.948 274 K CB -0.170 32.345 32.500 0.025 0.000 0.762 274 K HN 0.533 nan 8.250 nan 0.000 0.472 275 M N 0.415 119.890 119.600 -0.209 0.000 2.346 275 M HA 0.202 4.680 4.480 -0.002 0.000 0.280 275 M C -0.220 175.913 176.300 -0.279 0.000 1.075 275 M CA -0.112 55.074 55.300 -0.190 0.000 0.989 275 M CB 0.760 33.270 32.600 -0.150 0.000 1.447 275 M HN -0.044 nan 8.290 nan 0.000 0.511 276 I N 3.739 124.083 120.570 -0.376 0.000 2.496 276 I HA 0.144 4.313 4.170 -0.002 0.000 0.285 276 I C -1.791 174.261 176.117 -0.108 0.000 1.080 276 I CA -1.825 59.273 61.300 -0.337 0.000 1.404 276 I CB 0.524 38.288 38.000 -0.394 0.000 1.403 276 I HN -0.108 nan 8.210 nan 0.000 0.539 277 P HA 0.028 nan 4.420 nan 0.000 0.261 277 P C 0.716 178.027 177.300 0.017 0.000 1.203 277 P CA 0.653 63.740 63.100 -0.021 0.000 0.767 277 P CB 0.786 32.471 31.700 -0.024 0.000 0.785 278 G N 3.644 112.464 108.800 0.034 0.000 2.284 278 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.216 278 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.216 278 G C 0.631 175.563 174.900 0.054 0.000 1.009 278 G CA 0.115 45.236 45.100 0.034 0.000 0.625 278 G HN 0.451 nan 8.290 nan 0.000 0.501 279 F N 1.872 121.786 119.950 -0.060 0.000 2.134 279 F HA 0.130 4.656 4.527 -0.002 0.000 0.299 279 F C 2.566 178.336 175.800 -0.049 0.000 1.097 279 F CA 2.246 60.212 58.000 -0.058 0.000 1.264 279 F CB -0.025 38.926 39.000 -0.082 0.000 1.001 279 F HN 0.153 nan 8.300 nan 0.000 0.479 280 R N 0.786 121.350 120.500 0.107 0.000 2.241 280 R HA -0.121 4.217 4.340 -0.002 0.000 0.224 280 R C 1.436 177.692 176.300 -0.072 0.000 1.101 280 R CA 1.547 57.660 56.100 0.022 0.000 0.995 280 R CB -0.732 29.601 30.300 0.054 0.000 0.870 280 R HN 0.303 nan 8.270 nan 0.000 0.463 281 D N -0.591 119.759 120.400 -0.083 0.000 2.327 281 D HA 0.019 4.658 4.640 -0.002 0.000 0.205 281 D C 0.410 176.634 176.300 -0.126 0.000 0.989 281 D CA 0.199 54.148 54.000 -0.085 0.000 0.873 281 D CB 0.155 40.923 40.800 -0.053 0.000 0.955 281 D HN 0.199 nan 8.370 nan 0.000 0.515 282 L N 1.390 122.490 121.223 -0.205 0.000 2.479 282 L HA 0.059 4.398 4.340 -0.002 0.000 0.270 282 L C 1.274 178.023 176.870 -0.203 0.000 1.236 282 L CA -0.122 54.584 54.840 -0.224 0.000 0.823 282 L CB 0.026 41.877 42.059 -0.347 0.000 1.098 282 L HN 0.005 nan 8.230 nan 0.000 0.500 283 T N -1.633 112.828 114.554 -0.157 0.000 2.900 283 T HA 0.224 4.573 4.350 -0.002 0.000 0.307 283 T C 1.144 175.758 174.700 -0.142 0.000 1.065 283 T CA -0.231 61.797 62.100 -0.121 0.000 1.105 283 T CB 1.303 70.120 68.868 -0.086 0.000 0.979 283 T HN 0.667 nan 8.240 nan 0.000 0.544 284 A N 1.413 124.170 122.820 -0.105 0.000 1.986 284 A HA -0.122 4.197 4.320 -0.002 0.000 0.220 284 A C 2.197 179.733 177.584 -0.081 0.000 1.171 284 A CA 1.829 53.811 52.037 -0.092 0.000 0.640 284 A CB -0.936 18.030 19.000 -0.055 0.000 0.811 284 A HN 0.904 nan 8.150 nan 0.000 0.451 285 E N 0.496 120.656 120.200 -0.067 0.000 2.031 285 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 285 E C 1.684 178.252 176.600 -0.054 0.000 0.994 285 E CA 1.396 57.767 56.400 -0.048 0.000 0.800 285 E CB -0.338 29.341 29.700 -0.035 0.000 0.752 285 E HN 0.557 nan 8.360 nan 0.000 0.447 286 D N 0.325 120.676 120.400 -0.080 0.000 2.144 286 D HA -0.147 4.492 4.640 -0.002 0.000 0.199 286 D C 1.918 178.152 176.300 -0.110 0.000 0.984 286 D CA 0.863 54.813 54.000 -0.082 0.000 0.834 286 D CB -0.124 40.614 40.800 -0.102 0.000 0.955 286 D HN 0.284 nan 8.370 nan 0.000 0.465 287 Q N 0.079 119.749 119.800 -0.217 0.000 2.096 287 Q HA -0.108 4.231 4.340 -0.002 0.000 0.204 287 Q C 2.481 178.508 176.000 0.045 0.000 0.982 287 Q CA 0.867 56.514 55.803 -0.261 0.000 0.850 287 Q CB 0.000 28.511 28.738 -0.380 0.000 0.901 287 Q HN 0.367 nan 8.270 nan 0.000 0.422 288 I N 0.352 120.923 120.570 0.003 0.000 2.252 288 I HA -0.247 3.922 4.170 -0.002 0.000 0.245 288 I C 2.407 178.541 176.117 0.028 0.000 1.102 288 I CA 0.830 62.144 61.300 0.023 0.000 1.385 288 I CB -0.425 37.573 38.000 -0.003 0.000 1.064 288 I HN 0.162 nan 8.210 nan 0.000 0.414 289 A N 1.180 124.011 122.820 0.018 0.000 1.877 289 A HA -0.143 4.176 4.320 -0.002 0.000 0.216 289 A C 2.296 179.909 177.584 0.048 0.000 1.186 289 A CA 1.377 53.430 52.037 0.026 0.000 0.620 289 A CB -0.812 18.199 19.000 0.018 0.000 0.822 289 A HN 0.365 nan 8.150 nan 0.000 0.443 290 L N -0.787 120.482 121.223 0.076 0.000 2.056 290 L HA -0.137 4.202 4.340 -0.002 0.000 0.207 290 L C 2.544 179.482 176.870 0.113 0.000 1.078 290 L CA 0.488 55.398 54.840 0.117 0.000 0.749 290 L CB -0.479 41.705 42.059 0.209 0.000 0.901 290 L HN 0.299 nan 8.230 nan 0.000 0.433 291 L N 0.305 121.605 121.223 0.128 0.000 1.988 291 L HA -0.197 4.141 4.340 -0.002 0.000 0.207 291 L C 2.593 179.471 176.870 0.013 0.000 1.071 291 L CA 1.866 56.749 54.840 0.072 0.000 0.744 291 L CB -0.938 41.168 42.059 0.078 0.000 0.893 291 L HN 0.251 nan 8.230 nan 0.000 0.433 292 K N -0.621 119.781 120.400 0.003 0.000 2.059 292 K HA -0.183 4.135 4.320 -0.002 0.000 0.212 292 K C 2.020 178.642 176.600 0.038 0.000 1.050 292 K CA 1.965 58.244 56.287 -0.014 0.000 0.927 292 K CB -0.163 32.335 32.500 -0.004 0.000 0.714 292 K HN 0.272 nan 8.250 nan 0.000 0.447 293 S N 0.524 116.250 115.700 0.043 0.000 2.406 293 S HA -0.087 4.381 4.470 -0.002 0.000 0.228 293 S C 2.035 176.660 174.600 0.041 0.000 1.020 293 S CA 1.500 59.728 58.200 0.047 0.000 0.965 293 S CB -0.007 63.215 63.200 0.036 0.000 0.798 293 S HN 0.432 nan 8.310 nan 0.000 0.488 294 S N 1.110 116.831 115.700 0.034 0.000 2.511 294 S HA 0.453 4.922 4.470 -0.002 0.000 0.214 294 S C 1.873 176.478 174.600 0.010 0.000 0.997 294 S CA 0.379 58.589 58.200 0.016 0.000 0.908 294 S CB -0.133 63.078 63.200 0.018 0.000 0.803 294 S HN 0.408 nan 8.310 nan 0.000 0.504 295 A N 3.358 126.190 122.820 0.020 0.000 1.881 295 A HA -0.126 4.192 4.320 -0.002 0.000 0.219 295 A C 2.130 179.727 177.584 0.022 0.000 1.215 295 A CA 1.888 53.926 52.037 0.001 0.000 0.648 295 A CB -1.090 17.871 19.000 -0.065 0.000 0.832 295 A HN 0.519 nan 8.150 nan 0.000 0.455 296 I N 0.167 120.788 120.570 0.085 0.000 2.335 296 I HA -0.203 3.966 4.170 -0.002 0.000 0.251 296 I C 2.197 178.230 176.117 -0.141 0.000 1.129 296 I CA 1.907 63.164 61.300 -0.071 0.000 1.402 296 I CB -1.002 36.826 38.000 -0.287 0.000 1.069 296 I HN 0.518 nan 8.210 nan 0.000 0.424 297 E N 0.133 120.272 120.200 -0.101 0.000 2.072 297 E HA -0.167 4.182 4.350 -0.002 0.000 0.190 297 E C 2.152 178.706 176.600 -0.077 0.000 0.982 297 E CA 0.807 57.135 56.400 -0.121 0.000 0.803 297 E CB 0.111 29.749 29.700 -0.104 0.000 0.755 297 E HN 0.312 nan 8.360 nan 0.000 0.453 298 I N 1.411 121.952 120.570 -0.049 0.000 2.286 298 I HA -0.248 3.920 4.170 -0.002 0.000 0.248 298 I C 2.394 178.501 176.117 -0.018 0.000 1.115 298 I CA 1.258 62.534 61.300 -0.040 0.000 1.392 298 I CB -0.940 37.043 38.000 -0.028 0.000 1.065 298 I HN 0.163 nan 8.210 nan 0.000 0.418 299 I N 0.291 120.848 120.570 -0.021 0.000 2.163 299 I HA -0.342 3.827 4.170 -0.002 0.000 0.243 299 I C 2.674 178.809 176.117 0.030 0.000 1.085 299 I CA 1.550 62.848 61.300 -0.003 0.000 1.347 299 I CB -0.193 37.771 38.000 -0.060 0.000 1.044 299 I HN 0.171 nan 8.210 nan 0.000 0.408 300 M N -0.143 119.450 119.600 -0.010 0.000 2.159 300 M HA -0.226 4.253 4.480 -0.002 0.000 0.263 300 M C 2.289 178.730 176.300 0.236 0.000 1.063 300 M CA 1.734 57.076 55.300 0.069 0.000 1.110 300 M CB -0.340 32.224 32.600 -0.060 0.000 1.374 300 M HN 0.260 nan 8.290 nan 0.000 0.411 301 L N 0.099 121.421 121.223 0.166 0.000 1.988 301 L HA -0.195 4.144 4.340 -0.002 0.000 0.207 301 L C 2.713 179.724 176.870 0.235 0.000 1.071 301 L CA 1.537 56.490 54.840 0.189 0.000 0.744 301 L CB -0.565 41.497 42.059 0.005 0.000 0.893 301 L HN 0.324 nan 8.230 nan 0.000 0.433 302 R N 0.054 120.659 120.500 0.176 0.000 2.159 302 R HA -0.134 4.204 4.340 -0.002 0.000 0.237 302 R C 2.195 178.782 176.300 0.478 0.000 1.131 302 R CA 1.457 57.751 56.100 0.324 0.000 0.982 302 R CB -1.028 29.463 30.300 0.318 0.000 0.868 302 R HN 0.395 nan 8.270 nan 0.000 0.453 303 S N 0.916 116.873 115.700 0.428 0.000 2.419 303 S HA -0.219 4.250 4.470 -0.002 0.000 0.233 303 S C 1.861 176.858 174.600 0.662 0.000 1.016 303 S CA 1.102 59.618 58.200 0.527 0.000 0.974 303 S CB -0.661 62.755 63.200 0.360 0.000 0.786 303 S HN 0.540 nan 8.310 nan 0.000 0.492 304 N N 1.509 120.503 118.700 0.490 0.000 2.149 304 N HA -0.246 4.493 4.740 -0.002 0.000 0.188 304 N C 1.939 177.636 175.510 0.310 0.000 1.019 304 N CA 1.508 54.767 53.050 0.348 0.000 0.857 304 N CB -0.366 38.240 38.487 0.199 0.000 0.997 304 N HN 0.663 nan 8.380 nan 0.000 0.426 305 Q N 0.097 120.052 119.800 0.257 0.000 2.368 305 Q HA -0.093 4.245 4.340 -0.002 0.000 0.210 305 Q C 1.469 177.673 176.000 0.340 0.000 0.982 305 Q CA 1.592 57.482 55.803 0.146 0.000 0.884 305 Q CB 0.075 28.765 28.738 -0.080 0.000 0.933 305 Q HN 0.503 nan 8.270 nan 0.000 0.460 306 S N -1.624 114.370 115.700 0.490 0.000 2.540 306 S HA 0.125 4.593 4.470 -0.002 0.000 0.222 306 S C 0.134 174.934 174.600 0.334 0.000 1.008 306 S CA -0.755 57.715 58.200 0.450 0.000 0.939 306 S CB 0.077 63.533 63.200 0.428 0.000 0.865 306 S HN 0.268 nan 8.310 nan 0.000 0.499 307 F N 3.309 123.335 119.950 0.126 0.000 2.459 307 F HA 0.592 5.118 4.527 -0.002 0.000 0.346 307 F C 0.266 175.992 175.800 -0.124 0.000 1.128 307 F CA -0.191 57.687 58.000 -0.204 0.000 1.268 307 F CB 1.281 40.056 39.000 -0.374 0.000 1.161 307 F HN 0.127 nan 8.300 nan 0.000 0.583 308 S N 6.139 121.254 115.700 -0.975 0.000 2.605 308 S HA 0.391 4.860 4.470 -0.002 0.000 0.308 308 S C 0.644 174.765 174.600 -0.798 0.000 1.113 308 S CA -0.831 57.000 58.200 -0.615 0.000 1.049 308 S CB 0.720 63.696 63.200 -0.374 0.000 1.001 308 S HN 0.797 nan 8.310 nan 0.000 0.480 309 L N 3.697 124.690 121.223 -0.384 0.000 2.201 309 L HA -0.015 4.323 4.340 -0.002 0.000 0.212 309 L C 2.567 179.318 176.870 -0.198 0.000 1.105 309 L CA 1.088 55.798 54.840 -0.218 0.000 0.775 309 L CB -0.246 41.784 42.059 -0.048 0.000 0.913 309 L HN 0.780 nan 8.230 nan 0.000 0.440 310 E N 1.327 121.411 120.200 -0.193 0.000 2.007 310 E HA -0.264 4.084 4.350 -0.002 0.000 0.194 310 E C 1.033 177.541 176.600 -0.153 0.000 0.999 310 E CA 1.982 58.299 56.400 -0.138 0.000 0.811 310 E CB 0.079 29.710 29.700 -0.115 0.000 0.762 310 E HN 0.661 nan 8.360 nan 0.000 0.450 311 D N -0.755 119.521 120.400 -0.207 0.000 2.342 311 D HA 0.011 4.649 4.640 -0.002 0.000 0.221 311 D C 0.172 176.333 176.300 -0.232 0.000 1.101 311 D CA -0.054 53.839 54.000 -0.178 0.000 0.837 311 D CB 0.298 41.011 40.800 -0.145 0.000 0.938 311 D HN 0.078 nan 8.370 nan 0.000 0.508 312 M N 0.478 119.858 119.600 -0.366 0.000 2.253 312 M HA -0.204 4.275 4.480 -0.002 0.000 0.199 312 M C -0.478 175.571 176.300 -0.418 0.000 0.342 312 M CA 0.800 55.868 55.300 -0.388 0.000 0.417 312 M CB -2.749 29.807 32.600 -0.074 0.000 1.338 312 M HN 0.506 nan 8.290 nan 0.000 0.920 313 S N -2.273 112.995 115.700 -0.720 0.000 2.705 313 S HA 0.759 5.228 4.470 -0.002 0.000 0.280 313 S C -1.064 173.307 174.600 -0.382 0.000 1.174 313 S CA -0.981 57.015 58.200 -0.339 0.000 0.823 313 S CB 2.032 65.212 63.200 -0.032 0.000 1.162 313 S HN 0.444 nan 8.310 nan 0.000 0.487 314 W N 2.169 123.574 121.300 0.175 0.000 2.317 314 W HA 0.452 5.111 4.660 -0.002 0.000 0.327 314 W C -0.497 176.049 176.519 0.045 0.000 1.036 314 W CA -0.650 56.828 57.345 0.223 0.000 1.419 314 W CB 1.140 30.852 29.460 0.421 0.000 1.253 314 W HN 0.577 nan 8.180 nan 0.000 0.392 315 S N 2.444 118.207 115.700 0.104 0.000 2.411 315 S HA 0.190 4.659 4.470 -0.002 0.000 0.294 315 S C 0.396 174.947 174.600 -0.082 0.000 1.115 315 S CA -0.409 57.783 58.200 -0.013 0.000 1.071 315 S CB 0.731 63.911 63.200 -0.032 0.000 0.967 315 S HN 0.476 nan 8.310 nan 0.000 0.488 316 C N 2.611 121.808 119.300 -0.171 0.000 2.994 316 C HA 0.675 5.134 4.460 -0.002 0.000 0.284 316 C C 1.136 176.137 174.990 0.018 0.000 1.404 316 C CA -0.539 58.242 59.018 -0.395 0.000 1.775 316 C CB -1.305 26.130 27.740 -0.508 0.000 2.458 316 C HN 1.092 nan 8.230 nan 0.000 0.593 317 G N 0.163 108.996 108.800 0.055 0.000 2.931 317 G HA2 0.492 4.451 3.960 -0.002 0.000 0.675 317 G HA3 0.492 4.451 3.960 -0.002 0.000 0.675 317 G C -0.025 174.833 174.900 -0.070 0.000 1.339 317 G CA -0.384 44.758 45.100 0.069 0.000 0.866 317 G HN 1.304 nan 8.290 nan 0.000 0.616 318 G N 2.286 111.026 108.800 -0.100 0.000 2.625 318 G HA2 0.012 3.970 3.960 -0.002 0.000 0.311 318 G HA3 0.012 3.970 3.960 -0.002 0.000 0.311 318 G C -0.683 174.118 174.900 -0.165 0.000 1.324 318 G CA 0.664 45.672 45.100 -0.154 0.000 0.918 318 G HN 1.055 nan 8.290 nan 0.000 0.556 319 P HA 0.110 nan 4.420 nan 0.000 0.227 319 P C 1.308 178.506 177.300 -0.171 0.000 1.161 319 P CA 1.173 64.192 63.100 -0.136 0.000 0.788 319 P CB 0.133 31.770 31.700 -0.104 0.000 0.822 320 D N -0.129 120.101 120.400 -0.283 0.000 2.088 320 D HA -0.116 4.523 4.640 -0.002 0.000 0.191 320 D C 0.715 176.911 176.300 -0.173 0.000 0.992 320 D CA 1.311 55.107 54.000 -0.340 0.000 0.831 320 D CB -0.530 39.824 40.800 -0.744 0.000 0.973 320 D HN 0.188 nan 8.370 nan 0.000 0.447 321 F N 0.796 120.645 119.950 -0.169 0.000 2.757 321 F HA 0.219 4.744 4.527 -0.002 0.000 0.292 321 F C 0.661 175.976 175.800 -0.808 0.000 1.204 321 F CA -0.595 57.184 58.000 -0.368 0.000 1.417 321 F CB -0.741 38.273 39.000 0.023 0.000 1.001 321 F HN -0.276 nan 8.300 nan 0.000 0.508 322 K N 0.964 121.091 120.400 -0.456 0.000 2.316 322 K HA 0.323 4.641 4.320 -0.002 0.000 0.267 322 K C -1.454 174.986 176.600 -0.266 0.000 1.025 322 K CA -0.188 55.913 56.287 -0.310 0.000 0.896 322 K CB 0.038 32.460 32.500 -0.129 0.000 1.124 322 K HN 0.126 nan 8.250 nan 0.000 0.451 323 Y N 3.300 123.782 120.300 0.303 0.000 2.335 323 Y HA 0.390 4.939 4.550 -0.002 0.000 0.339 323 Y C 0.155 176.308 175.900 0.422 0.000 0.987 323 Y CA -0.988 57.318 58.100 0.343 0.000 1.140 323 Y CB 0.981 39.640 38.460 0.332 0.000 1.173 323 Y HN 0.435 nan 8.280 nan 0.000 0.486 324 C N 3.397 122.960 119.300 0.437 0.000 2.407 324 C HA 0.367 4.826 4.460 -0.002 0.000 0.366 324 C C 2.099 177.309 174.990 0.367 0.000 1.213 324 C CA -0.681 58.546 59.018 0.348 0.000 2.011 324 C CB 1.064 28.924 27.740 0.200 0.000 2.306 324 C HN 0.978 nan 8.230 nan 0.000 0.527 325 I N 1.439 122.199 120.570 0.316 0.000 2.163 325 I HA -0.215 3.954 4.170 -0.002 0.000 0.243 325 I C 2.307 178.542 176.117 0.196 0.000 1.085 325 I CA 1.958 63.422 61.300 0.273 0.000 1.347 325 I CB -0.482 37.645 38.000 0.211 0.000 1.044 325 I HN 0.814 nan 8.210 nan 0.000 0.408 326 N N 1.122 119.918 118.700 0.160 0.000 2.184 326 N HA -0.247 4.492 4.740 -0.002 0.000 0.190 326 N C 1.437 177.023 175.510 0.127 0.000 1.011 326 N CA 1.720 54.843 53.050 0.122 0.000 0.867 326 N CB -0.120 38.428 38.487 0.101 0.000 0.993 326 N HN 0.294 nan 8.380 nan 0.000 0.433 327 D N -0.729 119.772 120.400 0.168 0.000 2.097 327 D HA -0.083 4.556 4.640 -0.002 0.000 0.197 327 D C 1.816 178.195 176.300 0.132 0.000 0.984 327 D CA 1.089 55.193 54.000 0.173 0.000 0.826 327 D CB -0.150 40.811 40.800 0.267 0.000 0.973 327 D HN 0.164 nan 8.370 nan 0.000 0.460 328 V N 1.090 121.085 119.914 0.135 0.000 2.759 328 V HA -0.138 3.981 4.120 -0.002 0.000 0.256 328 V C 2.410 178.570 176.094 0.109 0.000 1.080 328 V CA 1.310 63.670 62.300 0.100 0.000 1.101 328 V CB -0.664 31.212 31.823 0.090 0.000 0.698 328 V HN 0.150 nan 8.190 nan 0.000 0.477 329 T N -0.410 114.204 114.554 0.100 0.000 2.867 329 T HA -0.090 4.258 4.350 -0.002 0.000 0.268 329 T C 1.653 176.367 174.700 0.023 0.000 1.057 329 T CA 0.916 63.058 62.100 0.069 0.000 1.136 329 T CB -0.163 68.747 68.868 0.070 0.000 0.874 329 T HN 0.311 nan 8.240 nan 0.000 0.466 330 K N 1.185 121.604 120.400 0.032 0.000 2.476 330 K HA 0.361 4.680 4.320 -0.002 0.000 0.196 330 K C 1.161 177.744 176.600 -0.028 0.000 1.025 330 K CA -0.009 56.281 56.287 0.005 0.000 1.138 330 K CB 0.189 32.709 32.500 0.034 0.000 0.860 330 K HN 0.297 nan 8.250 nan 0.000 0.515 331 A N -0.354 122.445 122.820 -0.036 0.000 2.508 331 A HA 0.453 4.772 4.320 -0.002 0.000 0.257 331 A C 1.101 178.573 177.584 -0.188 0.000 1.226 331 A CA 0.421 52.414 52.037 -0.072 0.000 0.947 331 A CB 0.314 19.312 19.000 -0.004 0.000 1.079 331 A HN 0.269 nan 8.150 nan 0.000 0.531 332 G N -0.754 107.915 108.800 -0.219 0.000 2.159 332 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.227 332 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.227 332 G C -0.082 174.545 174.900 -0.454 0.000 0.986 332 G CA 0.106 44.992 45.100 -0.358 0.000 0.651 332 G HN 0.599 nan 8.290 nan 0.000 0.523 333 H N 0.596 119.636 119.070 -0.050 0.000 2.573 333 H HA 0.699 5.254 4.556 -0.002 0.000 0.351 333 H C 0.621 175.947 175.328 -0.004 0.000 1.163 333 H CA 0.610 56.642 56.048 -0.027 0.000 1.205 333 H CB 1.790 31.548 29.762 -0.006 0.000 1.605 333 H HN 0.426 nan 8.280 nan 0.000 0.525 334 T N -0.755 113.884 114.554 0.142 0.000 2.952 334 T HA 0.193 4.542 4.350 -0.002 0.000 0.286 334 T C 1.497 176.252 174.700 0.091 0.000 1.024 334 T CA -0.943 61.210 62.100 0.087 0.000 1.029 334 T CB 0.927 69.828 68.868 0.055 0.000 1.094 334 T HN 0.220 nan 8.240 nan 0.000 0.515 335 L N 0.378 121.646 121.223 0.074 0.000 2.189 335 L HA -0.074 4.265 4.340 -0.002 0.000 0.214 335 L C 2.645 179.552 176.870 0.062 0.000 1.097 335 L CA 1.878 56.761 54.840 0.072 0.000 0.764 335 L CB -1.686 40.410 42.059 0.061 0.000 0.900 335 L HN 0.908 nan 8.230 nan 0.000 0.436 336 E N 0.307 120.539 120.200 0.053 0.000 2.147 336 E HA -0.258 4.091 4.350 -0.002 0.000 0.199 336 E C 2.034 178.656 176.600 0.038 0.000 1.005 336 E CA 1.487 57.911 56.400 0.041 0.000 0.810 336 E CB -0.075 29.647 29.700 0.036 0.000 0.736 336 E HN 0.352 nan 8.360 nan 0.000 0.460 337 L N -0.726 120.525 121.223 0.047 0.000 2.262 337 L HA 0.169 4.507 4.340 -0.002 0.000 0.197 337 L C 1.980 178.873 176.870 0.039 0.000 1.073 337 L CA 1.047 55.902 54.840 0.025 0.000 0.800 337 L CB -0.488 41.574 42.059 0.006 0.000 0.987 337 L HN 0.194 nan 8.230 nan 0.000 0.470 338 L N 0.252 121.517 121.223 0.070 0.000 2.189 338 L HA -0.190 4.148 4.340 -0.002 0.000 0.214 338 L C 2.625 179.569 176.870 0.123 0.000 1.097 338 L CA 1.444 56.353 54.840 0.116 0.000 0.764 338 L CB -0.864 41.278 42.059 0.139 0.000 0.900 338 L HN 0.498 nan 8.230 nan 0.000 0.436 339 E N 1.149 121.403 120.200 0.090 0.000 2.006 339 E HA -0.180 4.169 4.350 -0.002 0.000 0.192 339 E C -0.376 176.269 176.600 0.076 0.000 0.993 339 E CA 1.475 57.923 56.400 0.080 0.000 0.808 339 E CB -1.067 28.669 29.700 0.061 0.000 0.764 339 E HN 0.267 nan 8.360 nan 0.000 0.449 340 P HA -0.083 nan 4.420 nan 0.000 0.220 340 P C 1.843 179.204 177.300 0.101 0.000 1.148 340 P CA 0.783 63.923 63.100 0.067 0.000 0.803 340 P CB -0.140 31.582 31.700 0.035 0.000 0.782 341 L N -0.533 120.749 121.223 0.098 0.000 1.970 341 L HA -0.187 4.151 4.340 -0.002 0.000 0.212 341 L C 2.070 179.038 176.870 0.164 0.000 1.071 341 L CA 1.973 56.905 54.840 0.153 0.000 0.751 341 L CB -0.738 41.430 42.059 0.183 0.000 0.889 341 L HN -0.112 nan 8.230 nan 0.000 0.432 342 V N -0.104 119.871 119.914 0.101 0.000 2.343 342 V HA -0.317 3.801 4.120 -0.002 0.000 0.247 342 V C 2.506 178.549 176.094 -0.085 0.000 1.051 342 V CA 2.037 64.297 62.300 -0.067 0.000 1.036 342 V CB -0.589 31.267 31.823 0.055 0.000 0.654 342 V HN 0.455 nan 8.190 nan 0.000 0.451 343 K N -0.427 119.986 120.400 0.022 0.000 2.032 343 K HA -0.242 4.077 4.320 -0.002 0.000 0.209 343 K C 2.105 178.710 176.600 0.008 0.000 1.048 343 K CA 2.082 58.383 56.287 0.024 0.000 0.927 343 K CB -0.326 32.207 32.500 0.054 0.000 0.712 343 K HN 0.419 nan 8.250 nan 0.000 0.441 344 F N 1.783 121.682 119.950 -0.086 0.000 2.102 344 F HA -0.223 4.303 4.527 -0.002 0.000 0.298 344 F C 2.243 177.951 175.800 -0.153 0.000 1.105 344 F CA 1.389 59.336 58.000 -0.088 0.000 1.239 344 F CB -0.200 38.763 39.000 -0.062 0.000 0.991 344 F HN 0.085 nan 8.300 nan 0.000 0.474 345 Q N 0.482 120.080 119.800 -0.337 0.000 2.061 345 Q HA -0.166 4.173 4.340 -0.002 0.000 0.204 345 Q C 2.594 178.240 176.000 -0.590 0.000 0.984 345 Q CA 1.877 57.259 55.803 -0.701 0.000 0.846 345 Q CB -1.206 26.649 28.738 -1.471 0.000 0.902 345 Q HN 0.424 nan 8.270 nan 0.000 0.421 346 V N 0.519 120.203 119.914 -0.384 0.000 2.255 346 V HA -0.229 3.890 4.120 -0.002 0.000 0.247 346 V C 2.362 178.381 176.094 -0.124 0.000 1.051 346 V CA 2.114 64.359 62.300 -0.091 0.000 1.018 346 V CB -1.309 30.513 31.823 -0.001 0.000 0.641 346 V HN 0.493 nan 8.190 nan 0.000 0.445 347 G N -0.380 108.316 108.800 -0.174 0.000 2.440 347 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.218 347 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.218 347 G C 1.585 176.357 174.900 -0.213 0.000 1.154 347 G CA 1.241 46.246 45.100 -0.159 0.000 0.767 347 G HN 0.446 nan 8.290 nan 0.000 0.552 348 L N 0.376 121.364 121.223 -0.392 0.000 2.093 348 L HA 0.176 4.515 4.340 -0.002 0.000 0.208 348 L C 2.575 179.345 176.870 -0.167 0.000 1.085 348 L CA 2.102 56.723 54.840 -0.365 0.000 0.755 348 L CB -0.483 41.183 42.059 -0.654 0.000 0.904 348 L HN 0.123 nan 8.230 nan 0.000 0.435 349 K N 0.304 120.626 120.400 -0.130 0.000 2.026 349 K HA -0.167 4.152 4.320 -0.002 0.000 0.208 349 K C 2.054 178.648 176.600 -0.009 0.000 1.048 349 K CA 1.687 57.963 56.287 -0.018 0.000 0.929 349 K CB -0.217 32.323 32.500 0.066 0.000 0.713 349 K HN 0.270 nan 8.250 nan 0.000 0.439 350 K N 0.207 120.593 120.400 -0.023 0.000 2.286 350 K HA -0.116 4.202 4.320 -0.002 0.000 0.203 350 K C 1.667 178.264 176.600 -0.005 0.000 1.045 350 K CA 1.079 57.359 56.287 -0.011 0.000 0.935 350 K CB -0.174 32.313 32.500 -0.022 0.000 0.737 350 K HN 0.199 nan 8.250 nan 0.000 0.460 351 L N 0.903 122.118 121.223 -0.014 0.000 2.551 351 L HA -0.052 4.287 4.340 -0.002 0.000 0.228 351 L C 0.277 177.185 176.870 0.064 0.000 1.153 351 L CA 0.418 55.262 54.840 0.007 0.000 0.851 351 L CB -0.375 41.680 42.059 -0.006 0.000 0.959 351 L HN 0.174 nan 8.230 nan 0.000 0.451 352 K N 1.324 121.765 120.400 0.068 0.000 3.213 352 K HA -0.198 4.121 4.320 -0.002 0.000 0.266 352 K C -0.021 176.698 176.600 0.199 0.000 0.911 352 K CA 0.361 56.715 56.287 0.111 0.000 0.684 352 K CB -1.683 30.888 32.500 0.118 0.000 1.402 352 K HN 0.375 nan 8.250 nan 0.000 0.465 353 L N 0.914 122.238 121.223 0.168 0.000 2.506 353 L HA 0.020 4.358 4.340 -0.002 0.000 0.281 353 L C 1.483 178.493 176.870 0.234 0.000 1.228 353 L CA 0.208 55.178 54.840 0.216 0.000 0.850 353 L CB 0.128 42.280 42.059 0.156 0.000 1.110 353 L HN 0.256 nan 8.230 nan 0.000 0.496 354 H N 0.844 119.934 119.070 0.034 0.000 2.603 354 H HA -0.024 4.531 4.556 -0.002 0.000 0.370 354 H C 0.580 175.893 175.328 -0.025 0.000 1.225 354 H CA -0.451 55.577 56.048 -0.033 0.000 1.410 354 H CB 1.346 31.079 29.762 -0.048 0.000 1.495 354 H HN 0.653 nan 8.280 nan 0.000 0.602 355 E N 1.297 121.549 120.200 0.086 0.000 2.150 355 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 355 E C 1.181 177.785 176.600 0.008 0.000 0.985 355 E CA 1.117 57.545 56.400 0.047 0.000 0.814 355 E CB 0.225 29.968 29.700 0.071 0.000 0.752 355 E HN 0.583 nan 8.360 nan 0.000 0.466 356 E N 0.545 120.702 120.200 -0.072 0.000 2.106 356 E HA -0.175 4.174 4.350 -0.002 0.000 0.192 356 E C 1.759 178.189 176.600 -0.282 0.000 0.984 356 E CA 1.514 57.756 56.400 -0.263 0.000 0.806 356 E CB 0.069 29.395 29.700 -0.623 0.000 0.750 356 E HN 0.387 nan 8.360 nan 0.000 0.458 357 E N -0.558 119.521 120.200 -0.203 0.000 2.158 357 E HA -0.126 4.222 4.350 -0.002 0.000 0.191 357 E C 1.998 178.592 176.600 -0.011 0.000 0.982 357 E CA 0.665 57.011 56.400 -0.090 0.000 0.823 357 E CB -0.135 29.574 29.700 0.015 0.000 0.766 357 E HN 0.357 nan 8.360 nan 0.000 0.468 358 H N 0.846 119.864 119.070 -0.086 0.000 2.357 358 H HA -0.015 4.540 4.556 -0.002 0.000 0.301 358 H C 2.094 177.316 175.328 -0.176 0.000 1.082 358 H CA 1.063 57.044 56.048 -0.112 0.000 1.342 358 H CB 0.215 29.904 29.762 -0.122 0.000 1.389 358 H HN 0.051 nan 8.280 nan 0.000 0.511 359 V N 0.956 120.789 119.914 -0.136 0.000 2.667 359 V HA -0.131 3.988 4.120 -0.002 0.000 0.252 359 V C 2.656 178.727 176.094 -0.037 0.000 1.065 359 V CA 0.855 63.045 62.300 -0.183 0.000 1.083 359 V CB -0.350 31.430 31.823 -0.072 0.000 0.692 359 V HN 0.332 nan 8.190 nan 0.000 0.468 360 L N -1.156 120.034 121.223 -0.055 0.000 2.179 360 L HA -0.073 4.266 4.340 -0.002 0.000 0.208 360 L C 2.270 179.126 176.870 -0.023 0.000 1.096 360 L CA 0.955 55.782 54.840 -0.021 0.000 0.779 360 L CB -0.256 41.782 42.059 -0.036 0.000 0.922 360 L HN 0.353 nan 8.230 nan 0.000 0.443 361 L N -0.510 120.671 121.223 -0.070 0.000 2.141 361 L HA -0.182 4.157 4.340 -0.002 0.000 0.209 361 L C 2.328 179.150 176.870 -0.080 0.000 1.094 361 L CA 1.743 56.538 54.840 -0.074 0.000 0.763 361 L CB -0.279 41.724 42.059 -0.093 0.000 0.908 361 L HN 0.191 nan 8.230 nan 0.000 0.437 362 M N -1.557 117.964 119.600 -0.133 0.000 2.200 362 M HA -0.089 4.390 4.480 -0.002 0.000 0.265 362 M C 2.244 178.599 176.300 0.092 0.000 1.066 362 M CA 1.452 56.700 55.300 -0.087 0.000 1.127 362 M CB -0.497 31.940 32.600 -0.272 0.000 1.379 362 M HN 0.380 nan 8.290 nan 0.000 0.420 363 A N 0.609 123.521 122.820 0.154 0.000 1.930 363 A HA -0.080 4.239 4.320 -0.002 0.000 0.217 363 A C 2.050 179.655 177.584 0.035 0.000 1.175 363 A CA 1.200 53.294 52.037 0.096 0.000 0.627 363 A CB -0.741 18.274 19.000 0.025 0.000 0.815 363 A HN 0.423 nan 8.150 nan 0.000 0.443 364 I N -0.932 119.654 120.570 0.027 0.000 2.202 364 I HA -0.274 3.895 4.170 -0.002 0.000 0.242 364 I C 2.702 178.829 176.117 0.017 0.000 1.091 364 I CA 1.220 62.532 61.300 0.021 0.000 1.368 364 I CB -0.406 37.601 38.000 0.011 0.000 1.058 364 I HN 0.559 nan 8.210 nan 0.000 0.410 365 C N 0.978 120.282 119.300 0.005 0.000 2.413 365 C HA -0.157 4.301 4.460 -0.002 0.000 0.277 365 C C 2.710 177.709 174.990 0.015 0.000 1.265 365 C CA 0.802 59.819 59.018 -0.000 0.000 1.752 365 C CB -0.934 26.796 27.740 -0.017 0.000 1.998 365 C HN 0.523 nan 8.230 nan 0.000 0.489 366 L N 0.564 121.803 121.223 0.027 0.000 2.217 366 L HA 0.224 4.563 4.340 -0.002 0.000 0.211 366 L C 1.556 178.472 176.870 0.077 0.000 1.107 366 L CA 1.723 56.586 54.840 0.037 0.000 0.783 366 L CB -0.681 41.380 42.059 0.004 0.000 0.919 366 L HN 0.382 nan 8.230 nan 0.000 0.442 367 L N -0.238 121.028 121.223 0.071 0.000 2.912 367 L HA 0.213 4.551 4.340 -0.002 0.000 0.240 367 L C 0.443 177.353 176.870 0.067 0.000 1.262 367 L CA -0.298 54.599 54.840 0.094 0.000 1.058 367 L CB -0.371 41.741 42.059 0.090 0.000 1.383 367 L HN 0.016 nan 8.230 nan 0.000 0.512 368 S N 2.155 117.887 115.700 0.054 0.000 2.488 368 S HA 0.103 4.572 4.470 -0.002 0.000 0.278 368 S C -1.120 173.509 174.600 0.048 0.000 1.259 368 S CA -0.902 57.321 58.200 0.039 0.000 1.061 368 S CB 0.871 64.084 63.200 0.022 0.000 0.910 368 S HN 0.214 nan 8.310 nan 0.000 0.491 369 P HA -0.073 nan 4.420 nan 0.000 0.223 369 P C 0.097 177.422 177.300 0.042 0.000 1.151 369 P CA 0.788 63.928 63.100 0.067 0.000 0.787 369 P CB -0.080 31.670 31.700 0.084 0.000 0.788 370 D N 0.961 121.370 120.400 0.014 0.000 2.741 370 D HA 0.096 4.735 4.640 -0.002 0.000 0.233 370 D C -0.076 176.222 176.300 -0.004 0.000 1.160 370 D CA -0.227 53.766 54.000 -0.012 0.000 1.003 370 D CB 0.138 40.926 40.800 -0.020 0.000 1.064 370 D HN 0.011 nan 8.370 nan 0.000 0.503 371 R N 1.893 122.397 120.500 0.008 0.000 2.534 371 R HA 0.395 4.734 4.340 -0.002 0.000 0.301 371 R C -2.641 173.666 176.300 0.012 0.000 0.961 371 R CA -2.007 54.101 56.100 0.014 0.000 0.871 371 R CB 1.701 32.018 30.300 0.029 0.000 1.170 371 R HN 0.211 nan 8.270 nan 0.000 0.446 372 P HA -0.013 nan 4.420 nan 0.000 0.264 372 P C 0.659 177.970 177.300 0.018 0.000 1.193 372 P CA 0.768 63.874 63.100 0.011 0.000 0.763 372 P CB 0.605 32.313 31.700 0.013 0.000 0.810 373 G N 1.707 110.518 108.800 0.018 0.000 2.213 373 G HA2 -0.224 3.734 3.960 -0.002 0.000 0.236 373 G HA3 -0.224 3.734 3.960 -0.002 0.000 0.236 373 G C 0.080 174.996 174.900 0.026 0.000 0.991 373 G CA 0.020 45.133 45.100 0.021 0.000 0.629 373 G HN 0.732 nan 8.290 nan 0.000 0.517 374 V N -0.660 119.275 119.914 0.036 0.000 2.572 374 V HA 0.716 4.834 4.120 -0.002 0.000 0.291 374 V C 1.129 177.271 176.094 0.078 0.000 1.039 374 V CA 0.864 63.195 62.300 0.051 0.000 1.055 374 V CB 1.594 33.460 31.823 0.070 0.000 0.969 374 V HN 0.314 nan 8.190 nan 0.000 0.482 375 Q N 2.481 122.312 119.800 0.051 0.000 2.080 375 Q HA 0.104 4.443 4.340 -0.002 0.000 0.195 375 Q C 1.169 177.181 176.000 0.019 0.000 0.989 375 Q CA 1.242 57.073 55.803 0.046 0.000 0.838 375 Q CB -0.204 28.535 28.738 0.002 0.000 0.915 375 Q HN 0.986 nan 8.270 nan 0.000 0.482 376 D N 0.386 120.759 120.400 -0.045 0.000 2.662 376 D HA -0.053 4.586 4.640 -0.002 0.000 0.228 376 D C 0.225 176.455 176.300 -0.116 0.000 1.093 376 D CA 0.054 53.980 54.000 -0.123 0.000 1.075 376 D CB -0.412 40.330 40.800 -0.097 0.000 1.122 376 D HN 0.463 nan 8.370 nan 0.000 0.475 377 H N -1.176 117.887 119.070 -0.012 0.000 2.561 377 H HA 0.006 4.561 4.556 -0.002 0.000 0.278 377 H C 1.448 176.775 175.328 -0.002 0.000 1.014 377 H CA 0.366 56.411 56.048 -0.005 0.000 1.211 377 H CB -0.032 29.729 29.762 -0.001 0.000 1.365 377 H HN 0.125 nan 8.280 nan 0.000 0.594 378 V N 0.513 120.263 119.914 -0.272 0.000 2.446 378 V HA -0.106 4.013 4.120 -0.002 0.000 0.244 378 V C 2.755 178.820 176.094 -0.047 0.000 1.039 378 V CA 1.724 63.951 62.300 -0.121 0.000 1.045 378 V CB -0.439 31.276 31.823 -0.180 0.000 0.681 378 V HN 0.431 nan 8.190 nan 0.000 0.459 379 R N 0.178 120.640 120.500 -0.064 0.000 2.075 379 R HA -0.085 4.254 4.340 -0.002 0.000 0.232 379 R C 2.288 178.583 176.300 -0.008 0.000 1.126 379 R CA 1.561 57.640 56.100 -0.036 0.000 0.963 379 R CB -0.283 29.987 30.300 -0.049 0.000 0.858 379 R HN 0.438 nan 8.270 nan 0.000 0.435 380 I N 1.041 121.611 120.570 0.000 0.000 2.118 380 I HA -0.294 3.874 4.170 -0.002 0.000 0.241 380 I C 2.430 178.573 176.117 0.044 0.000 1.070 380 I CA 1.718 63.036 61.300 0.029 0.000 1.327 380 I CB -0.427 37.601 38.000 0.046 0.000 1.034 380 I HN 0.272 nan 8.210 nan 0.000 0.405 381 E N 1.364 121.596 120.200 0.054 0.000 2.171 381 E HA -0.241 4.108 4.350 -0.002 0.000 0.197 381 E C 1.978 178.604 176.600 0.044 0.000 0.997 381 E CA 1.795 58.230 56.400 0.058 0.000 0.810 381 E CB -0.120 29.626 29.700 0.077 0.000 0.738 381 E HN 0.474 nan 8.360 nan 0.000 0.467 382 A N 0.211 123.049 122.820 0.031 0.000 1.872 382 A HA -0.037 4.282 4.320 -0.002 0.000 0.214 382 A C 2.299 179.901 177.584 0.029 0.000 1.187 382 A CA 1.200 53.253 52.037 0.026 0.000 0.614 382 A CB -0.673 18.334 19.000 0.012 0.000 0.826 382 A HN 0.322 nan 8.150 nan 0.000 0.442 383 L N -0.630 120.610 121.223 0.028 0.000 2.079 383 L HA -0.255 4.084 4.340 -0.002 0.000 0.210 383 L C 2.917 179.811 176.870 0.041 0.000 1.081 383 L CA 1.803 56.663 54.840 0.033 0.000 0.752 383 L CB -0.523 41.559 42.059 0.039 0.000 0.896 383 L HN 0.573 nan 8.230 nan 0.000 0.433 384 Q N 0.039 119.867 119.800 0.047 0.000 2.084 384 Q HA -0.228 4.110 4.340 -0.002 0.000 0.202 384 Q C 1.739 177.773 176.000 0.057 0.000 0.978 384 Q CA 1.740 57.574 55.803 0.051 0.000 0.844 384 Q CB 0.065 28.833 28.738 0.051 0.000 0.898 384 Q HN 0.496 nan 8.270 nan 0.000 0.426 385 D N 0.081 120.514 120.400 0.055 0.000 2.097 385 D HA -0.187 4.452 4.640 -0.002 0.000 0.195 385 D C 1.914 178.250 176.300 0.061 0.000 0.989 385 D CA 0.938 54.976 54.000 0.063 0.000 0.827 385 D CB -0.252 40.579 40.800 0.052 0.000 0.966 385 D HN 0.237 nan 8.370 nan 0.000 0.456 386 R N 0.143 120.671 120.500 0.048 0.000 2.096 386 R HA -0.177 4.162 4.340 -0.002 0.000 0.240 386 R C 2.166 178.497 176.300 0.052 0.000 1.139 386 R CA 1.012 57.137 56.100 0.042 0.000 0.952 386 R CB -0.202 30.117 30.300 0.031 0.000 0.854 386 R HN 0.080 nan 8.270 nan 0.000 0.436 387 L N 0.215 121.470 121.223 0.053 0.000 2.027 387 L HA -0.179 4.160 4.340 -0.002 0.000 0.206 387 L C 2.511 179.436 176.870 0.091 0.000 1.074 387 L CA 1.359 56.233 54.840 0.057 0.000 0.745 387 L CB -1.136 40.949 42.059 0.043 0.000 0.898 387 L HN 0.328 nan 8.230 nan 0.000 0.433 388 C N -0.405 118.961 119.300 0.111 0.000 2.410 388 C HA -0.179 4.280 4.460 -0.002 0.000 0.281 388 C C 2.361 177.466 174.990 0.192 0.000 1.318 388 C CA 0.720 59.852 59.018 0.191 0.000 1.776 388 C CB -0.955 26.901 27.740 0.194 0.000 1.942 388 C HN 0.538 nan 8.230 nan 0.000 0.508 389 D N -0.062 120.402 120.400 0.108 0.000 2.137 389 D HA -0.069 4.569 4.640 -0.002 0.000 0.202 389 D C 2.118 178.464 176.300 0.076 0.000 0.970 389 D CA 0.833 54.871 54.000 0.063 0.000 0.837 389 D CB -0.054 40.776 40.800 0.049 0.000 0.981 389 D HN 0.209 nan 8.370 nan 0.000 0.475 390 V N 0.914 120.883 119.914 0.091 0.000 2.343 390 V HA -0.194 3.925 4.120 -0.002 0.000 0.247 390 V C 2.330 178.517 176.094 0.155 0.000 1.051 390 V CA 1.094 63.459 62.300 0.109 0.000 1.036 390 V CB -0.474 31.399 31.823 0.083 0.000 0.654 390 V HN 0.215 nan 8.190 nan 0.000 0.451 391 L N 0.092 121.410 121.223 0.160 0.000 2.083 391 L HA -0.201 4.138 4.340 -0.002 0.000 0.209 391 L C 2.404 179.424 176.870 0.249 0.000 1.083 391 L CA 2.245 57.212 54.840 0.213 0.000 0.752 391 L CB -0.795 41.405 42.059 0.235 0.000 0.899 391 L HN 0.404 nan 8.230 nan 0.000 0.433 392 Q N -0.830 119.047 119.800 0.128 0.000 2.016 392 Q HA -0.138 4.201 4.340 -0.002 0.000 0.200 392 Q C 2.218 178.207 176.000 -0.018 0.000 0.978 392 Q CA 1.855 57.587 55.803 -0.118 0.000 0.833 392 Q CB -0.264 28.218 28.738 -0.427 0.000 0.895 392 Q HN 0.623 nan 8.270 nan 0.000 0.427 393 A N -0.028 122.820 122.820 0.045 0.000 1.865 393 A HA -0.257 4.062 4.320 -0.002 0.000 0.217 393 A C 1.963 179.607 177.584 0.100 0.000 1.191 393 A CA 1.698 53.791 52.037 0.092 0.000 0.623 393 A CB -1.346 17.743 19.000 0.149 0.000 0.826 393 A HN 0.688 nan 8.150 nan 0.000 0.444 394 Y N 0.564 120.898 120.300 0.056 0.000 2.053 394 Y HA -0.272 4.277 4.550 -0.002 0.000 0.277 394 Y C 2.126 178.060 175.900 0.056 0.000 1.159 394 Y CA 2.069 60.206 58.100 0.062 0.000 1.125 394 Y CB -0.372 38.127 38.460 0.065 0.000 0.969 394 Y HN 0.290 nan 8.280 nan 0.000 0.492 395 I N 0.027 120.733 120.570 0.227 0.000 2.151 395 I HA -0.391 3.778 4.170 -0.002 0.000 0.243 395 I C 2.791 178.912 176.117 0.006 0.000 1.080 395 I CA 1.910 63.302 61.300 0.153 0.000 1.339 395 I CB -0.536 37.572 38.000 0.180 0.000 1.039 395 I HN 0.249 nan 8.210 nan 0.000 0.409 396 R N 1.310 121.790 120.500 -0.034 0.000 2.070 396 R HA -0.166 4.172 4.340 -0.002 0.000 0.233 396 R C 2.317 178.565 176.300 -0.087 0.000 1.137 396 R CA 1.766 57.818 56.100 -0.080 0.000 0.945 396 R CB -0.203 30.014 30.300 -0.139 0.000 0.845 396 R HN 0.314 nan 8.270 nan 0.000 0.430 397 I N 0.383 120.895 120.570 -0.096 0.000 2.286 397 I HA -0.208 3.961 4.170 -0.002 0.000 0.245 397 I C 1.959 177.988 176.117 -0.148 0.000 1.104 397 I CA 1.024 62.272 61.300 -0.087 0.000 1.397 397 I CB -0.106 37.872 38.000 -0.037 0.000 1.072 397 I HN 0.212 nan 8.210 nan 0.000 0.417 398 Q N -1.078 118.531 119.800 -0.319 0.000 2.317 398 Q HA 0.175 4.514 4.340 -0.002 0.000 0.220 398 Q C 0.172 176.093 176.000 -0.131 0.000 0.873 398 Q CA 0.358 55.954 55.803 -0.344 0.000 0.936 398 Q CB 0.447 28.684 28.738 -0.834 0.000 1.105 398 Q HN 0.565 nan 8.270 nan 0.000 0.520 399 H N 2.183 121.129 119.070 -0.208 0.000 2.638 399 H HA 0.251 4.806 4.556 -0.002 0.000 0.317 399 H C -2.263 173.030 175.328 -0.058 0.000 1.006 399 H CA -2.065 53.910 56.048 -0.123 0.000 1.222 399 H CB 1.823 31.454 29.762 -0.217 0.000 1.419 399 H HN -0.076 nan 8.280 nan 0.000 0.489 400 P HA 0.065 nan 4.420 nan 0.000 0.275 400 P C 0.743 178.028 177.300 -0.025 0.000 1.227 400 P CA 0.524 63.660 63.100 0.061 0.000 0.781 400 P CB 1.309 33.064 31.700 0.091 0.000 0.906 401 G N 2.351 111.126 108.800 -0.043 0.000 2.205 401 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.269 401 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.269 401 G C 0.913 175.736 174.900 -0.129 0.000 0.977 401 G CA 0.289 45.348 45.100 -0.068 0.000 0.652 401 G HN 0.852 nan 8.290 nan 0.000 0.539 402 G N 0.173 108.870 108.800 -0.173 0.000 3.279 402 G HA2 0.337 4.296 3.960 -0.002 0.000 0.230 402 G HA3 0.337 4.296 3.960 -0.002 0.000 0.230 402 G C 1.436 176.282 174.900 -0.090 0.000 1.230 402 G CA 0.782 45.752 45.100 -0.216 0.000 0.891 402 G HN 0.850 nan 8.290 nan 0.000 0.518 403 R N -0.182 120.279 120.500 -0.066 0.000 2.105 403 R HA -0.081 4.257 4.340 -0.002 0.000 0.239 403 R C 1.427 177.719 176.300 -0.013 0.000 1.135 403 R CA 1.393 57.470 56.100 -0.038 0.000 0.967 403 R CB -0.558 29.721 30.300 -0.035 0.000 0.861 403 R HN 0.407 nan 8.270 nan 0.000 0.442 404 L N -1.199 120.014 121.223 -0.015 0.000 2.857 404 L HA 0.338 4.677 4.340 -0.002 0.000 0.249 404 L C 1.500 178.379 176.870 0.015 0.000 1.172 404 L CA 0.072 54.918 54.840 0.009 0.000 0.980 404 L CB -0.178 41.879 42.059 -0.003 0.000 1.299 404 L HN -0.001 nan 8.230 nan 0.000 0.535 405 L N -0.548 120.675 121.223 0.002 0.000 2.056 405 L HA -0.093 4.246 4.340 -0.002 0.000 0.207 405 L C 2.569 179.477 176.870 0.064 0.000 1.078 405 L CA 1.647 56.486 54.840 -0.002 0.000 0.749 405 L CB -0.585 41.436 42.059 -0.064 0.000 0.901 405 L HN 0.319 nan 8.230 nan 0.000 0.433 406 Y N 0.463 120.755 120.300 -0.014 0.000 2.081 406 Y HA -0.352 4.196 4.550 -0.002 0.000 0.280 406 Y C 2.441 178.345 175.900 0.006 0.000 1.163 406 Y CA 2.129 60.233 58.100 0.006 0.000 1.135 406 Y CB -0.767 37.698 38.460 0.008 0.000 0.970 406 Y HN 0.280 nan 8.280 nan 0.000 0.498 407 A N 0.113 122.984 122.820 0.086 0.000 1.940 407 A HA -0.236 4.082 4.320 -0.002 0.000 0.219 407 A C 2.202 179.753 177.584 -0.054 0.000 1.176 407 A CA 2.116 54.152 52.037 -0.001 0.000 0.631 407 A CB -0.600 18.432 19.000 0.054 0.000 0.814 407 A HN 0.570 nan 8.150 nan 0.000 0.446 408 K N -1.037 119.344 120.400 -0.032 0.000 2.097 408 K HA -0.016 4.302 4.320 -0.002 0.000 0.205 408 K C 2.053 178.622 176.600 -0.053 0.000 1.050 408 K CA 1.507 57.774 56.287 -0.033 0.000 0.938 408 K CB -0.247 32.238 32.500 -0.025 0.000 0.718 408 K HN 0.510 nan 8.250 nan 0.000 0.442 409 M N 0.377 119.924 119.600 -0.089 0.000 2.156 409 M HA -0.105 4.374 4.480 -0.002 0.000 0.264 409 M C 1.953 178.170 176.300 -0.138 0.000 1.067 409 M CA 1.118 56.357 55.300 -0.101 0.000 1.131 409 M CB -0.085 32.447 32.600 -0.113 0.000 1.368 409 M HN 0.062 nan 8.290 nan 0.000 0.416 410 I N 0.336 120.757 120.570 -0.247 0.000 2.394 410 I HA -0.234 3.935 4.170 -0.002 0.000 0.251 410 I C 2.424 178.484 176.117 -0.095 0.000 1.136 410 I CA 1.439 62.610 61.300 -0.215 0.000 1.425 410 I CB -1.284 36.537 38.000 -0.298 0.000 1.079 410 I HN 0.363 nan 8.210 nan 0.000 0.425 411 Q N 1.677 121.437 119.800 -0.067 0.000 2.084 411 Q HA -0.201 4.138 4.340 -0.002 0.000 0.202 411 Q C 2.049 178.063 176.000 0.024 0.000 0.978 411 Q CA 1.730 57.523 55.803 -0.017 0.000 0.844 411 Q CB -0.093 28.640 28.738 -0.008 0.000 0.898 411 Q HN 0.141 nan 8.270 nan 0.000 0.426 412 K N 0.264 120.695 120.400 0.051 0.000 2.152 412 K HA -0.106 4.213 4.320 -0.002 0.000 0.206 412 K C 2.059 178.738 176.600 0.132 0.000 1.048 412 K CA 1.141 57.536 56.287 0.180 0.000 0.933 412 K CB -0.518 32.099 32.500 0.194 0.000 0.721 412 K HN 0.361 nan 8.250 nan 0.000 0.447 413 L N 0.220 121.464 121.223 0.034 0.000 2.131 413 L HA -0.167 4.171 4.340 -0.002 0.000 0.210 413 L C 2.477 179.327 176.870 -0.035 0.000 1.092 413 L CA 1.174 56.006 54.840 -0.012 0.000 0.759 413 L CB -0.581 41.459 42.059 -0.031 0.000 0.903 413 L HN 0.098 nan 8.230 nan 0.000 0.435 414 A N -0.024 122.784 122.820 -0.020 0.000 1.898 414 A HA -0.195 4.124 4.320 -0.002 0.000 0.216 414 A C 1.884 179.443 177.584 -0.043 0.000 1.181 414 A CA 1.686 53.707 52.037 -0.027 0.000 0.620 414 A CB -0.423 18.569 19.000 -0.012 0.000 0.819 414 A HN 0.372 nan 8.150 nan 0.000 0.442 415 D N 0.265 120.649 120.400 -0.027 0.000 2.218 415 D HA -0.116 4.522 4.640 -0.002 0.000 0.204 415 D C 1.840 178.010 176.300 -0.217 0.000 0.976 415 D CA 0.827 54.791 54.000 -0.060 0.000 0.853 415 D CB -0.314 40.528 40.800 0.070 0.000 0.939 415 D HN 0.460 nan 8.370 nan 0.000 0.481 416 L N 0.472 121.533 121.223 -0.269 0.000 2.156 416 L HA -0.092 4.246 4.340 -0.002 0.000 0.208 416 L C 2.473 179.223 176.870 -0.200 0.000 1.095 416 L CA 0.656 55.290 54.840 -0.343 0.000 0.770 416 L CB -0.094 41.795 42.059 -0.283 0.000 0.914 416 L HN -0.097 nan 8.230 nan 0.000 0.439 417 R N -0.217 120.208 120.500 -0.126 0.000 2.081 417 R HA -0.065 4.274 4.340 -0.002 0.000 0.235 417 R C 2.396 178.650 176.300 -0.078 0.000 1.131 417 R CA 1.298 57.348 56.100 -0.083 0.000 0.960 417 R CB -1.050 29.218 30.300 -0.054 0.000 0.856 417 R HN 0.294 nan 8.270 nan 0.000 0.436 418 S N 1.480 117.131 115.700 -0.081 0.000 2.355 418 S HA -0.022 4.447 4.470 -0.002 0.000 0.222 418 S C 2.159 176.714 174.600 -0.076 0.000 1.031 418 S CA 0.887 59.050 58.200 -0.063 0.000 0.993 418 S CB -0.248 62.922 63.200 -0.050 0.000 0.859 418 S HN 0.177 nan 8.310 nan 0.000 0.453 419 L N 1.920 123.067 121.223 -0.126 0.000 2.046 419 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 419 L C 2.610 179.414 176.870 -0.110 0.000 1.077 419 L CA 1.071 55.828 54.840 -0.139 0.000 0.747 419 L CB -0.700 41.211 42.059 -0.246 0.000 0.896 419 L HN 0.315 nan 8.230 nan 0.000 0.432 420 N N 0.482 119.109 118.700 -0.121 0.000 2.043 420 N HA -0.257 4.482 4.740 -0.002 0.000 0.193 420 N C 1.823 177.315 175.510 -0.031 0.000 1.037 420 N CA 1.829 54.829 53.050 -0.084 0.000 0.851 420 N CB -0.005 38.434 38.487 -0.080 0.000 1.027 420 N HN 0.229 nan 8.380 nan 0.000 0.422 421 E N 0.768 120.947 120.200 -0.035 0.000 2.058 421 E HA -0.183 4.165 4.350 -0.002 0.000 0.194 421 E C 1.748 178.337 176.600 -0.017 0.000 0.997 421 E CA 1.378 57.766 56.400 -0.021 0.000 0.801 421 E CB -0.432 29.255 29.700 -0.021 0.000 0.746 421 E HN 0.343 nan 8.360 nan 0.000 0.450 422 E N -0.216 119.973 120.200 -0.018 0.000 2.051 422 E HA -0.230 4.119 4.350 -0.002 0.000 0.192 422 E C 2.047 178.639 176.600 -0.013 0.000 0.991 422 E CA 1.740 58.134 56.400 -0.011 0.000 0.799 422 E CB -0.579 29.115 29.700 -0.010 0.000 0.748 422 E HN 0.526 nan 8.360 nan 0.000 0.449 423 H N -0.337 118.664 119.070 -0.115 0.000 2.319 423 H HA -0.067 4.488 4.556 -0.002 0.000 0.299 423 H C 1.988 177.266 175.328 -0.083 0.000 1.092 423 H CA 1.843 57.795 56.048 -0.159 0.000 1.302 423 H CB 0.019 29.601 29.762 -0.301 0.000 1.373 423 H HN 0.167 nan 8.280 nan 0.000 0.497 424 S N 0.621 116.251 115.700 -0.117 0.000 2.365 424 S HA -0.154 4.315 4.470 -0.002 0.000 0.225 424 S C 2.109 176.656 174.600 -0.088 0.000 1.039 424 S CA 1.481 59.618 58.200 -0.106 0.000 1.033 424 S CB -0.058 63.125 63.200 -0.029 0.000 0.887 424 S HN 0.469 nan 8.310 nan 0.000 0.447 425 K N 0.910 121.273 120.400 -0.062 0.000 1.973 425 K HA -0.096 4.223 4.320 -0.002 0.000 0.212 425 K C 2.517 179.073 176.600 -0.073 0.000 1.047 425 K CA 1.322 57.584 56.287 -0.042 0.000 0.937 425 K CB -0.330 32.161 32.500 -0.015 0.000 0.721 425 K HN 0.379 nan 8.250 nan 0.000 0.440 426 Q N -0.312 119.450 119.800 -0.062 0.000 2.152 426 Q HA -0.239 4.099 4.340 -0.002 0.000 0.206 426 Q C 2.025 177.919 176.000 -0.177 0.000 0.985 426 Q CA 1.826 57.591 55.803 -0.063 0.000 0.863 426 Q CB -0.240 28.566 28.738 0.113 0.000 0.904 426 Q HN 0.377 nan 8.270 nan 0.000 0.422 427 Y N 1.013 121.110 120.300 -0.337 0.000 2.242 427 Y HA -0.183 4.366 4.550 -0.001 0.000 0.291 427 Y C 2.412 178.103 175.900 -0.348 0.000 1.137 427 Y CA 1.452 59.309 58.100 -0.406 0.000 1.181 427 Y CB -0.037 38.034 38.460 -0.648 0.000 0.989 427 Y HN -0.083 nan 8.280 nan 0.000 0.527 428 R N -0.219 120.081 120.500 -0.334 0.000 2.080 428 R HA -0.184 4.155 4.340 -0.002 0.000 0.236 428 R C 2.318 178.186 176.300 -0.721 0.000 1.137 428 R CA 2.048 57.819 56.100 -0.547 0.000 0.943 428 R CB -0.446 29.687 30.300 -0.279 0.000 0.846 428 R HN 0.361 nan 8.270 nan 0.000 0.431 429 S N 1.163 116.680 115.700 -0.304 0.000 2.353 429 S HA -0.191 4.277 4.470 -0.002 0.000 0.222 429 S C 1.801 176.305 174.600 -0.160 0.000 1.035 429 S CA 1.321 59.468 58.200 -0.088 0.000 1.025 429 S CB -0.445 62.727 63.200 -0.046 0.000 0.902 429 S HN 0.257 nan 8.310 nan 0.000 0.440 430 L N 2.449 123.488 121.223 -0.306 0.000 1.989 430 L HA -0.154 4.185 4.340 -0.002 0.000 0.211 430 L C 2.571 179.248 176.870 -0.321 0.000 1.071 430 L CA 2.366 57.031 54.840 -0.291 0.000 0.749 430 L CB -1.115 40.667 42.059 -0.460 0.000 0.890 430 L HN 0.458 nan 8.230 nan 0.000 0.431 431 S N -1.413 113.902 115.700 -0.642 0.000 2.419 431 S HA -0.196 4.273 4.470 -0.002 0.000 0.235 431 S C 1.890 176.346 174.600 -0.240 0.000 1.019 431 S CA 1.147 59.028 58.200 -0.530 0.000 0.982 431 S CB -0.991 61.766 63.200 -0.739 0.000 0.789 431 S HN 0.369 nan 8.310 nan 0.000 0.490 432 F N 1.773 121.637 119.950 -0.143 0.000 2.456 432 F HA 0.283 4.809 4.527 -0.002 0.000 0.298 432 F C 1.559 177.308 175.800 -0.085 0.000 1.104 432 F CA -0.028 57.919 58.000 -0.089 0.000 1.435 432 F CB -0.670 38.285 39.000 -0.075 0.000 1.078 432 F HN 0.296 nan 8.300 nan 0.000 0.546 433 Q N 2.422 122.266 119.800 0.072 0.000 2.406 433 Q HA 0.098 4.437 4.340 -0.002 0.000 0.242 433 Q C -1.466 174.497 176.000 -0.062 0.000 1.036 433 Q CA -1.766 54.015 55.803 -0.037 0.000 0.904 433 Q CB 0.992 29.652 28.738 -0.130 0.000 1.244 433 Q HN 0.030 nan 8.270 nan 0.000 0.478 434 P HA -0.273 nan 4.420 nan 0.000 0.217 434 P C 0.788 178.061 177.300 -0.046 0.000 1.148 434 P CA 1.414 64.497 63.100 -0.029 0.000 0.828 434 P CB 0.277 31.965 31.700 -0.019 0.000 0.783 435 E N -0.135 119.993 120.200 -0.119 0.000 2.268 435 E HA -0.203 4.146 4.350 -0.002 0.000 0.195 435 E C 1.480 178.072 176.600 -0.013 0.000 0.995 435 E CA 1.171 57.504 56.400 -0.111 0.000 0.836 435 E CB -1.052 28.526 29.700 -0.203 0.000 0.763 435 E HN 0.506 nan 8.360 nan 0.000 0.491 436 H N 0.858 119.904 119.070 -0.040 0.000 2.406 436 H HA 0.063 4.619 4.556 -0.001 0.000 0.304 436 H C 2.498 177.789 175.328 -0.061 0.000 1.042 436 H CA 0.823 56.835 56.048 -0.059 0.000 1.360 436 H CB 0.407 30.113 29.762 -0.093 0.000 1.448 436 H HN 0.258 nan 8.280 nan 0.000 0.553 437 S N 1.832 117.568 115.700 0.059 0.000 2.419 437 S HA -0.256 4.213 4.470 -0.002 0.000 0.235 437 S C 2.140 176.759 174.600 0.031 0.000 1.019 437 S CA 1.507 59.713 58.200 0.011 0.000 0.982 437 S CB -0.577 62.617 63.200 -0.011 0.000 0.789 437 S HN 0.528 nan 8.310 nan 0.000 0.490 438 M N -0.319 119.301 119.600 0.034 0.000 2.549 438 M HA 0.056 4.534 4.480 -0.002 0.000 0.260 438 M C 1.562 177.881 176.300 0.032 0.000 1.076 438 M CA 1.155 56.472 55.300 0.029 0.000 1.090 438 M CB -0.361 32.253 32.600 0.023 0.000 1.418 438 M HN 0.099 nan 8.290 nan 0.000 0.486 439 Q N 1.365 121.188 119.800 0.038 0.000 2.398 439 Q HA 0.333 4.672 4.340 -0.002 0.000 0.204 439 Q C 1.070 177.080 176.000 0.017 0.000 0.932 439 Q CA 0.376 56.195 55.803 0.028 0.000 0.916 439 Q CB 0.070 28.824 28.738 0.027 0.000 1.024 439 Q HN 0.589 nan 8.270 nan 0.000 0.504 440 L N 1.187 122.428 121.223 0.030 0.000 2.475 440 L HA 0.137 4.476 4.340 -0.002 0.000 0.250 440 L C 0.914 177.798 176.870 0.024 0.000 1.224 440 L CA -0.064 54.803 54.840 0.044 0.000 0.821 440 L CB 0.114 42.234 42.059 0.101 0.000 1.141 440 L HN 0.032 nan 8.230 nan 0.000 0.494 441 T N -3.721 110.842 114.554 0.014 0.000 2.918 441 T HA 0.355 4.704 4.350 -0.002 0.000 0.286 441 T C -2.091 172.607 174.700 -0.002 0.000 1.026 441 T CA -1.998 60.097 62.100 -0.008 0.000 1.031 441 T CB 1.911 70.753 68.868 -0.043 0.000 1.046 441 T HN 0.252 nan 8.240 nan 0.000 0.479 442 P HA -0.130 nan 4.420 nan 0.000 0.216 442 P C 1.656 178.938 177.300 -0.031 0.000 1.157 442 P CA 0.561 63.656 63.100 -0.008 0.000 0.880 442 P CB -0.016 31.679 31.700 -0.009 0.000 0.791 443 L N -0.750 120.439 121.223 -0.057 0.000 2.046 443 L HA -0.137 4.201 4.340 -0.002 0.000 0.208 443 L C 2.172 178.942 176.870 -0.168 0.000 1.077 443 L CA 1.829 56.606 54.840 -0.105 0.000 0.747 443 L CB -1.118 40.872 42.059 -0.114 0.000 0.896 443 L HN -0.180 nan 8.230 nan 0.000 0.432 444 V N -0.470 119.363 119.914 -0.136 0.000 2.358 444 V HA -0.291 3.828 4.120 -0.002 0.000 0.246 444 V C 2.535 178.596 176.094 -0.055 0.000 1.047 444 V CA 1.925 64.129 62.300 -0.161 0.000 1.035 444 V CB -0.524 31.323 31.823 0.039 0.000 0.658 444 V HN 0.430 nan 8.190 nan 0.000 0.452 445 L N -0.352 120.902 121.223 0.052 0.000 2.131 445 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 445 L C 2.543 179.441 176.870 0.046 0.000 1.092 445 L CA 1.753 56.666 54.840 0.122 0.000 0.759 445 L CB -0.445 41.669 42.059 0.091 0.000 0.903 445 L HN 0.420 nan 8.230 nan 0.000 0.435 446 E N -0.150 120.029 120.200 -0.036 0.000 2.051 446 E HA -0.145 4.203 4.350 -0.002 0.000 0.189 446 E C 2.245 178.780 176.600 -0.108 0.000 0.979 446 E CA 0.968 57.336 56.400 -0.054 0.000 0.803 446 E CB 0.228 29.891 29.700 -0.062 0.000 0.761 446 E HN 0.216 nan 8.360 nan 0.000 0.451 447 V N 0.342 120.107 119.914 -0.248 0.000 2.515 447 V HA -0.184 3.935 4.120 -0.002 0.000 0.250 447 V C 1.665 177.557 176.094 -0.337 0.000 1.058 447 V CA 1.524 63.600 62.300 -0.372 0.000 1.064 447 V CB -0.370 31.069 31.823 -0.639 0.000 0.675 447 V HN 0.294 nan 8.190 nan 0.000 0.461 448 F N -0.042 119.797 119.950 -0.185 0.000 2.721 448 F HA 0.383 4.909 4.527 -0.002 0.000 0.301 448 F C 1.723 177.452 175.800 -0.117 0.000 1.096 448 F CA -0.082 57.732 58.000 -0.310 0.000 1.308 448 F CB -0.035 38.419 39.000 -0.909 0.000 1.086 448 F HN 0.222 nan 8.300 nan 0.000 0.587 449 G N -0.202 108.676 108.800 0.130 0.000 2.667 449 G HA2 0.052 4.011 3.960 -0.002 0.000 0.250 449 G HA3 0.052 4.011 3.960 -0.002 0.000 0.250 449 G C 0.697 175.657 174.900 0.099 0.000 1.212 449 G CA -0.198 44.987 45.100 0.142 0.000 0.874 449 G HN 0.136 nan 8.290 nan 0.000 0.561 450 S N -0.546 115.211 115.700 0.095 0.000 2.577 450 S HA 0.308 4.777 4.470 -0.002 0.000 0.219 450 S C 1.231 175.869 174.600 0.064 0.000 0.962 450 S CA 0.830 59.078 58.200 0.080 0.000 0.921 450 S CB -0.808 62.450 63.200 0.095 0.000 0.789 450 S HN 1.001 nan 8.310 nan 0.000 0.497 451 E N 0.518 120.752 120.200 0.056 0.000 2.452 451 E HA 0.479 4.827 4.350 -0.002 0.000 0.261 451 E C 0.241 176.860 176.600 0.032 0.000 0.987 451 E CA 0.572 56.997 56.400 0.042 0.000 0.926 451 E CB -0.398 29.322 29.700 0.034 0.000 0.934 451 E HN 0.692 nan 8.360 nan 0.000 0.452 452 V N 0.000 119.931 119.914 0.028 0.000 2.409 452 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 452 V CA 0.000 62.313 62.300 0.021 0.000 1.235 452 V CB 0.000 31.836 31.823 0.021 0.000 1.184 452 V HN 0.000 nan 8.190 nan 0.000 0.556