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 3o8a_1_A DATA FIRST_RESID 161 DATA SEQUENCE YNPEFFLYDI FLKFCLKYID GEICHDLFLL LGKYNILPYD TSNDSIYACT DATA SEQUENCE NIKHLDFINP FGVAAGFDKN GVCIDSILKL GFSFIEIGTI TPRGQTGNAK DATA SEQUENCE PRIFRDVESR SIINSCGFNN MGCDKVTENL ILFRKRQEED KLLSKHIVGV DATA SEQUENCE SIGKNKDTVN IVDDLKYCIN KIGRYADYIA INVSSPNTPG LRDNQEAGKL DATA SEQUENCE KNIILSVKEE IDNLEKNNIM NDEXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXFLWFNTT KKKPLVFVKL APDLNQEQKK EIADVLLETN IDGMIISNTT DATA SEQUENCE TQINDIKSFE NKKGGVSGAK LKDISTKFIC EMYNYTNKQI PIIASGGIFS DATA SEQUENCE GLDALEKIEA GASVCQLYSC LVFNGMKSAV QIKRELNHLL YQRGYYNLKE DATA SEQUENCE AIGRK 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 161 Y HA 0.000 nan 4.550 nan 0.000 0.201 161 Y C 0.000 175.968 175.900 0.114 0.000 1.272 161 Y CA 0.000 58.125 58.100 0.042 0.000 1.940 161 Y CB 0.000 38.472 38.460 0.020 0.000 1.050 162 N N 0.845 119.807 118.700 0.437 0.000 2.277 162 N HA 0.490 5.203 4.740 -0.044 0.000 0.286 162 N C -2.554 173.135 175.510 0.298 0.000 1.140 162 N CA -2.358 50.897 53.050 0.342 0.000 0.799 162 N CB 2.458 41.187 38.487 0.403 0.000 1.596 162 N HN 0.112 nan 8.380 nan 0.000 0.473 163 P HA -0.064 nan 4.420 nan 0.000 0.217 163 P C 0.396 177.787 177.300 0.151 0.000 1.150 163 P CA 1.223 64.407 63.100 0.141 0.000 0.832 163 P CB 0.525 32.256 31.700 0.052 0.000 0.787 164 E N -0.742 119.491 120.200 0.054 0.000 2.085 164 E HA -0.160 4.163 4.350 -0.044 0.000 0.194 164 E C 1.917 178.516 176.600 -0.003 0.000 0.994 164 E CA 1.017 57.380 56.400 -0.063 0.000 0.801 164 E CB -0.585 29.015 29.700 -0.166 0.000 0.743 164 E HN 0.268 nan 8.360 nan 0.000 0.453 165 F N -0.260 119.787 119.950 0.162 0.000 2.234 165 F HA -0.138 4.362 4.527 -0.045 0.000 0.299 165 F C 2.040 177.925 175.800 0.142 0.000 1.087 165 F CA 0.740 58.847 58.000 0.178 0.000 1.340 165 F CB -0.177 38.904 39.000 0.135 0.000 1.031 165 F HN 0.032 nan 8.300 nan 0.000 0.500 166 F N 0.753 120.790 119.950 0.145 0.000 2.102 166 F HA -0.210 4.291 4.527 -0.044 0.000 0.298 166 F C 2.017 177.756 175.800 -0.102 0.000 1.105 166 F CA 1.525 59.537 58.000 0.020 0.000 1.239 166 F CB -0.274 38.724 39.000 -0.003 0.000 0.991 166 F HN -0.199 nan 8.300 nan 0.000 0.474 167 L N -1.012 120.043 121.223 -0.280 0.000 2.046 167 L HA -0.256 4.058 4.340 -0.044 0.000 0.208 167 L C 2.340 178.726 176.870 -0.807 0.000 1.077 167 L CA 1.321 55.736 54.840 -0.709 0.000 0.747 167 L CB -1.260 40.353 42.059 -0.744 0.000 0.896 167 L HN 0.189 nan 8.230 nan 0.000 0.432 168 Y N 0.552 120.663 120.300 -0.315 0.000 2.293 168 Y HA -0.212 4.312 4.550 -0.043 0.000 0.291 168 Y C 2.448 178.316 175.900 -0.052 0.000 1.137 168 Y CA 0.967 59.006 58.100 -0.102 0.000 1.202 168 Y CB -0.520 37.978 38.460 0.062 0.000 0.990 168 Y HN 0.228 nan 8.280 nan 0.000 0.537 169 D N -0.233 120.185 120.400 0.031 0.000 2.178 169 D HA -0.134 4.479 4.640 -0.044 0.000 0.202 169 D C 2.206 178.468 176.300 -0.065 0.000 0.974 169 D CA 1.074 55.079 54.000 0.009 0.000 0.841 169 D CB -0.195 40.589 40.800 -0.027 0.000 0.953 169 D HN 0.336 nan 8.370 nan 0.000 0.478 170 I N 0.227 120.635 120.570 -0.269 0.000 2.193 170 I HA -0.242 3.902 4.170 -0.044 0.000 0.240 170 I C 2.043 178.199 176.117 0.066 0.000 1.084 170 I CA 0.621 61.787 61.300 -0.223 0.000 1.365 170 I CB -0.202 37.517 38.000 -0.470 0.000 1.064 170 I HN -0.119 nan 8.210 nan 0.000 0.410 171 F N 0.539 120.503 119.950 0.023 0.000 2.154 171 F HA -0.251 4.249 4.527 -0.044 0.000 0.301 171 F C 2.314 178.235 175.800 0.202 0.000 1.087 171 F CA 1.202 59.260 58.000 0.096 0.000 1.274 171 F CB -1.279 37.780 39.000 0.098 0.000 1.009 171 F HN 0.072 nan 8.300 nan 0.000 0.485 172 L N 0.355 121.790 121.223 0.354 0.000 2.056 172 L HA -0.136 4.178 4.340 -0.044 0.000 0.207 172 L C 2.293 179.299 176.870 0.226 0.000 1.078 172 L CA 1.785 56.785 54.840 0.267 0.000 0.749 172 L CB -0.800 41.383 42.059 0.207 0.000 0.901 172 L HN -0.121 nan 8.230 nan 0.000 0.433 173 K N -0.565 119.951 120.400 0.195 0.000 2.020 173 K HA -0.275 4.018 4.320 -0.044 0.000 0.212 173 K C 2.172 178.889 176.600 0.194 0.000 1.050 173 K CA 2.279 58.661 56.287 0.158 0.000 0.929 173 K CB -1.041 31.529 32.500 0.118 0.000 0.714 173 K HN 0.379 nan 8.250 nan 0.000 0.443 174 F N 1.673 121.712 119.950 0.149 0.000 2.043 174 F HA -0.348 4.153 4.527 -0.044 0.000 0.297 174 F C 2.533 178.461 175.800 0.213 0.000 1.121 174 F CA 1.823 59.958 58.000 0.224 0.000 1.199 174 F CB -0.536 38.619 39.000 0.259 0.000 0.968 174 F HN 0.031 nan 8.300 nan 0.000 0.478 175 C N 0.759 120.312 119.300 0.422 0.000 2.413 175 C HA -0.168 4.265 4.460 -0.044 0.000 0.276 175 C C 2.788 177.832 174.990 0.090 0.000 1.248 175 C CA 1.027 60.205 59.018 0.267 0.000 1.742 175 C CB -1.498 26.408 27.740 0.277 0.000 2.017 175 C HN 0.548 nan 8.230 nan 0.000 0.481 176 L N 0.679 121.948 121.223 0.075 0.000 2.127 176 L HA -0.191 4.122 4.340 -0.044 0.000 0.211 176 L C 2.663 179.501 176.870 -0.055 0.000 1.089 176 L CA 1.608 56.472 54.840 0.040 0.000 0.757 176 L CB -0.604 41.510 42.059 0.091 0.000 0.899 176 L HN 0.435 nan 8.230 nan 0.000 0.434 177 K N -0.804 119.467 120.400 -0.216 0.000 2.076 177 K HA -0.132 4.162 4.320 -0.044 0.000 0.204 177 K C 1.760 178.047 176.600 -0.522 0.000 1.051 177 K CA 1.285 57.286 56.287 -0.477 0.000 0.949 177 K CB 0.109 32.099 32.500 -0.850 0.000 0.726 177 K HN 0.167 nan 8.250 nan 0.000 0.443 178 Y N -0.011 120.160 120.300 -0.215 0.000 2.581 178 Y HA 0.259 4.782 4.550 -0.044 0.000 0.271 178 Y C 0.589 176.426 175.900 -0.105 0.000 1.100 178 Y CA -0.567 57.402 58.100 -0.218 0.000 1.281 178 Y CB 0.665 38.847 38.460 -0.463 0.000 1.237 178 Y HN -0.130 nan 8.280 nan 0.000 0.514 179 I N 1.018 121.633 120.570 0.076 0.000 2.488 179 I HA 0.122 4.265 4.170 -0.044 0.000 0.299 179 I C -0.132 176.016 176.117 0.052 0.000 0.984 179 I CA -1.057 60.294 61.300 0.084 0.000 1.250 179 I CB 1.010 39.082 38.000 0.120 0.000 1.389 179 I HN 0.075 nan 8.210 nan 0.000 0.488 180 D N 3.051 123.472 120.400 0.036 0.000 2.443 180 D HA 0.111 4.724 4.640 -0.044 0.000 0.239 180 D C 1.412 177.696 176.300 -0.026 0.000 1.136 180 D CA 0.415 54.414 54.000 -0.003 0.000 0.879 180 D CB 1.350 42.136 40.800 -0.023 0.000 1.195 180 D HN 0.721 nan 8.370 nan 0.000 0.443 181 G N 2.866 111.624 108.800 -0.070 0.000 2.418 181 G HA2 -0.307 3.627 3.960 -0.044 0.000 0.217 181 G HA3 -0.307 3.627 3.960 -0.044 0.000 0.217 181 G C 1.262 176.114 174.900 -0.080 0.000 1.158 181 G CA 0.833 45.889 45.100 -0.074 0.000 0.771 181 G HN 0.700 nan 8.290 nan 0.000 0.545 182 E N -0.109 120.013 120.200 -0.131 0.000 2.110 182 E HA -0.093 4.231 4.350 -0.044 0.000 0.193 182 E C 2.470 179.051 176.600 -0.032 0.000 0.988 182 E CA 0.556 56.890 56.400 -0.110 0.000 0.804 182 E CB -0.080 29.529 29.700 -0.152 0.000 0.745 182 E HN 0.345 nan 8.360 nan 0.000 0.458 183 I N 0.862 121.416 120.570 -0.027 0.000 2.286 183 I HA -0.292 3.852 4.170 -0.044 0.000 0.248 183 I C 2.387 178.523 176.117 0.031 0.000 1.115 183 I CA 0.790 62.092 61.300 0.003 0.000 1.392 183 I CB -1.182 36.822 38.000 0.008 0.000 1.065 183 I HN 0.388 nan 8.210 nan 0.000 0.418 184 C N -0.249 119.075 119.300 0.040 0.000 2.429 184 C HA -0.192 4.241 4.460 -0.044 0.000 0.277 184 C C 2.840 177.867 174.990 0.062 0.000 1.262 184 C CA 0.838 59.893 59.018 0.061 0.000 1.733 184 C CB -1.502 26.270 27.740 0.054 0.000 2.010 184 C HN 0.537 nan 8.230 nan 0.000 0.483 185 H N 1.036 120.065 119.070 -0.069 0.000 2.353 185 H HA -0.118 4.412 4.556 -0.044 0.000 0.300 185 H C 1.793 177.099 175.328 -0.037 0.000 1.090 185 H CA 1.933 57.909 56.048 -0.121 0.000 1.327 185 H CB -0.119 29.507 29.762 -0.227 0.000 1.383 185 H HN 0.384 nan 8.280 nan 0.000 0.508 186 D N -0.021 120.442 120.400 0.106 0.000 2.178 186 D HA -0.134 4.480 4.640 -0.044 0.000 0.202 186 D C 2.188 178.489 176.300 0.001 0.000 0.974 186 D CA 0.566 54.595 54.000 0.049 0.000 0.841 186 D CB -0.277 40.534 40.800 0.018 0.000 0.953 186 D HN 0.291 nan 8.370 nan 0.000 0.478 187 L N 0.135 121.365 121.223 0.012 0.000 2.046 187 L HA -0.087 4.226 4.340 -0.044 0.000 0.208 187 L C 2.054 178.913 176.870 -0.019 0.000 1.077 187 L CA 1.332 56.163 54.840 -0.014 0.000 0.747 187 L CB -0.876 41.196 42.059 0.021 0.000 0.896 187 L HN -0.031 nan 8.230 nan 0.000 0.432 188 F N -0.552 119.322 119.950 -0.127 0.000 2.134 188 F HA -0.210 4.290 4.527 -0.045 0.000 0.299 188 F C 2.059 177.770 175.800 -0.149 0.000 1.097 188 F CA 1.647 59.559 58.000 -0.146 0.000 1.264 188 F CB -0.180 38.702 39.000 -0.197 0.000 1.001 188 F HN 0.044 nan 8.300 nan 0.000 0.479 189 L N -0.331 120.900 121.223 0.013 0.000 2.083 189 L HA -0.197 4.117 4.340 -0.044 0.000 0.209 189 L C 2.371 179.141 176.870 -0.167 0.000 1.083 189 L CA 0.755 55.568 54.840 -0.046 0.000 0.752 189 L CB -0.751 41.325 42.059 0.029 0.000 0.899 189 L HN 0.282 nan 8.230 nan 0.000 0.433 190 L N -0.312 120.789 121.223 -0.202 0.000 2.093 190 L HA -0.165 4.149 4.340 -0.044 0.000 0.208 190 L C 2.273 178.890 176.870 -0.423 0.000 1.085 190 L CA 1.576 56.212 54.840 -0.341 0.000 0.755 190 L CB -0.305 41.543 42.059 -0.352 0.000 0.904 190 L HN 0.114 nan 8.230 nan 0.000 0.435 191 L N -1.106 119.920 121.223 -0.328 0.000 2.093 191 L HA -0.113 4.200 4.340 -0.044 0.000 0.208 191 L C 2.470 179.205 176.870 -0.225 0.000 1.085 191 L CA 1.233 55.920 54.840 -0.256 0.000 0.755 191 L CB -1.365 40.520 42.059 -0.288 0.000 0.904 191 L HN 0.450 nan 8.230 nan 0.000 0.435 192 G N -0.059 108.537 108.800 -0.340 0.000 2.418 192 G HA2 -0.291 3.643 3.960 -0.044 0.000 0.217 192 G HA3 -0.291 3.643 3.960 -0.044 0.000 0.217 192 G C 1.696 176.560 174.900 -0.060 0.000 1.158 192 G CA 0.710 45.674 45.100 -0.226 0.000 0.771 192 G HN 0.277 nan 8.290 nan 0.000 0.545 193 K N -0.522 119.844 120.400 -0.057 0.000 2.148 193 K HA -0.006 4.288 4.320 -0.044 0.000 0.204 193 K C 1.865 178.603 176.600 0.231 0.000 1.050 193 K CA 0.750 57.070 56.287 0.055 0.000 0.942 193 K CB -0.282 32.223 32.500 0.008 0.000 0.724 193 K HN 0.541 nan 8.250 nan 0.000 0.446 194 Y N 0.439 120.715 120.300 -0.040 0.000 2.546 194 Y HA -0.009 4.515 4.550 -0.044 0.000 0.287 194 Y C 0.332 176.222 175.900 -0.017 0.000 1.158 194 Y CA -0.181 57.903 58.100 -0.026 0.000 1.307 194 Y CB 0.092 38.533 38.460 -0.030 0.000 1.036 194 Y HN 0.292 nan 8.280 nan 0.000 0.532 195 N N 1.532 120.310 118.700 0.130 0.000 2.756 195 N HA -0.207 4.506 4.740 -0.044 0.000 0.248 195 N C -0.025 175.517 175.510 0.053 0.000 1.062 195 N CA 0.455 53.562 53.050 0.094 0.000 0.696 195 N CB -1.173 37.381 38.487 0.113 0.000 0.946 195 N HN 0.620 nan 8.380 nan 0.000 0.548 196 I N -2.217 118.372 120.570 0.032 0.000 3.833 196 I HA 0.315 4.459 4.170 -0.044 0.000 0.328 196 I C 0.145 176.267 176.117 0.010 0.000 1.554 196 I CA -0.629 60.685 61.300 0.024 0.000 1.116 196 I CB 0.084 38.136 38.000 0.088 0.000 1.182 196 I HN -0.024 nan 8.210 nan 0.000 0.459 197 L N 1.682 122.858 121.223 -0.077 0.000 2.468 197 L HA 0.535 4.849 4.340 -0.044 0.000 0.254 197 L C -2.069 174.734 176.870 -0.112 0.000 1.171 197 L CA -1.755 52.998 54.840 -0.146 0.000 0.809 197 L CB -0.120 41.825 42.059 -0.190 0.000 1.155 197 L HN -0.051 nan 8.230 nan 0.000 0.473 198 P HA 0.164 nan 4.420 nan 0.000 0.274 198 P C -1.493 175.827 177.300 0.034 0.000 1.237 198 P CA -0.095 62.839 63.100 -0.277 0.000 0.793 198 P CB 0.339 31.543 31.700 -0.826 0.000 0.977 199 Y N -0.198 120.071 120.300 -0.051 0.000 2.360 199 Y HA 0.237 4.761 4.550 -0.044 0.000 0.337 199 Y C 0.678 176.651 175.900 0.120 0.000 1.039 199 Y CA -0.985 57.139 58.100 0.040 0.000 1.109 199 Y CB 1.548 40.027 38.460 0.031 0.000 1.201 199 Y HN 0.274 nan 8.280 nan 0.000 0.458 200 D N 2.330 122.917 120.400 0.311 0.000 2.411 200 D HA 0.036 4.649 4.640 -0.044 0.000 0.225 200 D C 0.751 177.152 176.300 0.167 0.000 1.156 200 D CA -0.203 53.941 54.000 0.241 0.000 0.874 200 D CB 0.967 41.870 40.800 0.171 0.000 1.034 200 D HN 0.665 nan 8.370 nan 0.000 0.502 201 T N 0.027 114.680 114.554 0.165 0.000 3.163 201 T HA 0.116 4.439 4.350 -0.044 0.000 0.252 201 T C 0.824 175.581 174.700 0.094 0.000 1.056 201 T CA -0.338 61.833 62.100 0.118 0.000 0.947 201 T CB -0.345 68.599 68.868 0.127 0.000 1.016 201 T HN 0.245 nan 8.240 nan 0.000 0.554 202 S N 1.858 117.615 115.700 0.095 0.000 2.592 202 S HA 0.318 4.762 4.470 -0.044 0.000 0.271 202 S C -0.011 174.628 174.600 0.065 0.000 1.326 202 S CA -0.865 57.379 58.200 0.073 0.000 1.024 202 S CB 0.268 63.509 63.200 0.068 0.000 0.921 202 S HN 0.335 nan 8.310 nan 0.000 0.527 203 N N 2.748 121.477 118.700 0.049 0.000 2.497 203 N HA 0.197 4.910 4.740 -0.044 0.000 0.271 203 N C -0.693 174.838 175.510 0.035 0.000 1.142 203 N CA -0.008 53.064 53.050 0.038 0.000 0.965 203 N CB 0.366 38.865 38.487 0.021 0.000 1.077 203 N HN 0.649 nan 8.380 nan 0.000 0.462 204 D N 0.008 120.428 120.400 0.033 0.000 2.304 204 D HA -0.010 4.604 4.640 -0.044 0.000 0.247 204 D C 0.462 176.765 176.300 0.005 0.000 1.089 204 D CA 0.010 54.031 54.000 0.034 0.000 0.910 204 D CB 1.011 41.837 40.800 0.043 0.000 1.199 204 D HN 0.312 nan 8.370 nan 0.000 0.426 205 S N 0.831 116.544 115.700 0.020 0.000 2.549 205 S HA 0.009 4.452 4.470 -0.044 0.000 0.286 205 S C 1.622 176.164 174.600 -0.097 0.000 1.314 205 S CA -0.667 57.527 58.200 -0.010 0.000 1.062 205 S CB 0.083 63.336 63.200 0.089 0.000 0.865 205 S HN 0.442 nan 8.310 nan 0.000 0.498 206 I N 2.355 122.754 120.570 -0.286 0.000 3.176 206 I HA 0.036 4.179 4.170 -0.044 0.000 0.275 206 I C 0.744 176.645 176.117 -0.360 0.000 1.298 206 I CA 0.854 61.942 61.300 -0.352 0.000 1.445 206 I CB -0.474 37.262 38.000 -0.439 0.000 1.075 206 I HN 0.694 nan 8.210 nan 0.000 0.482 207 Y N 1.218 121.478 120.300 -0.066 0.000 2.482 207 Y HA 0.430 4.953 4.550 -0.044 0.000 0.270 207 Y C 2.270 178.125 175.900 -0.076 0.000 1.152 207 Y CA 0.167 58.197 58.100 -0.117 0.000 1.292 207 Y CB 0.276 38.636 38.460 -0.167 0.000 1.070 207 Y HN 0.249 nan 8.280 nan 0.000 0.528 208 A N -0.277 122.577 122.820 0.057 0.000 2.503 208 A HA 0.201 4.494 4.320 -0.044 0.000 0.263 208 A C 0.791 178.362 177.584 -0.021 0.000 1.258 208 A CA -0.376 51.670 52.037 0.014 0.000 0.936 208 A CB -1.165 17.857 19.000 0.037 0.000 1.070 208 A HN 0.443 nan 8.150 nan 0.000 0.522 209 C N -1.323 117.967 119.300 -0.017 0.000 2.705 209 C HA 0.699 5.132 4.460 -0.044 0.000 0.382 209 C C 0.612 175.596 174.990 -0.010 0.000 1.322 209 C CA 0.381 59.395 59.018 -0.006 0.000 2.290 209 C CB 0.341 28.076 27.740 -0.009 0.000 2.650 209 C HN 0.501 nan 8.230 nan 0.000 0.695 210 T N 1.044 115.614 114.554 0.026 0.000 2.762 210 T HA 0.652 4.976 4.350 -0.044 0.000 0.301 210 T C -1.544 173.235 174.700 0.131 0.000 1.299 210 T CA -0.523 61.581 62.100 0.006 0.000 1.005 210 T CB 1.384 70.177 68.868 -0.125 0.000 1.377 210 T HN 1.195 nan 8.240 nan 0.000 0.504 211 N N 1.139 119.896 118.700 0.096 0.000 2.610 211 N HA 0.470 5.183 4.740 -0.044 0.000 0.264 211 N C -1.826 173.745 175.510 0.102 0.000 1.348 211 N CA -0.722 52.440 53.050 0.187 0.000 0.819 211 N CB 1.633 40.167 38.487 0.077 0.000 1.521 211 N HN 0.624 nan 8.380 nan 0.000 0.497 212 I N 1.221 121.893 120.570 0.169 0.000 2.476 212 I HA 0.208 4.352 4.170 -0.044 0.000 0.281 212 I C 0.324 176.466 176.117 0.041 0.000 1.040 212 I CA -0.404 60.938 61.300 0.069 0.000 1.094 212 I CB 1.080 39.147 38.000 0.112 0.000 1.219 212 I HN 0.752 nan 8.210 nan 0.000 0.450 213 K N 2.744 123.110 120.400 -0.057 0.000 1.931 213 K HA -0.277 4.017 4.320 -0.044 0.000 0.126 213 K C 0.478 176.956 176.600 -0.204 0.000 1.372 213 K CA 1.689 57.858 56.287 -0.197 0.000 0.483 213 K CB -0.515 31.885 32.500 -0.167 0.000 0.562 213 K HN 0.649 nan 8.250 nan 0.000 0.923 214 H N 0.382 119.449 119.070 -0.005 0.000 2.547 214 H HA 0.110 4.639 4.556 -0.045 0.000 0.274 214 H C -0.025 175.268 175.328 -0.059 0.000 1.024 214 H CA 0.358 56.388 56.048 -0.030 0.000 1.155 214 H CB -0.377 29.359 29.762 -0.043 0.000 1.344 214 H HN 0.093 nan 8.280 nan 0.000 0.598 215 L N 2.284 123.518 121.223 0.019 0.000 2.265 215 L HA 0.272 4.586 4.340 -0.044 0.000 0.289 215 L C -0.719 176.035 176.870 -0.194 0.000 1.033 215 L CA -0.525 54.250 54.840 -0.108 0.000 0.814 215 L CB 1.111 43.117 42.059 -0.088 0.000 1.203 215 L HN -0.125 nan 8.230 nan 0.000 0.423 216 D N 5.008 125.223 120.400 -0.309 0.000 2.217 216 D HA 0.376 4.990 4.640 -0.044 0.000 0.243 216 D C -1.068 174.979 176.300 -0.422 0.000 1.054 216 D CA 0.381 54.258 54.000 -0.204 0.000 0.838 216 D CB 1.233 41.972 40.800 -0.102 0.000 1.162 216 D HN 0.225 nan 8.370 nan 0.000 0.472 217 F N 1.547 121.448 119.950 -0.083 0.000 2.444 217 F HA 0.267 4.767 4.527 -0.045 0.000 0.342 217 F C 1.924 177.680 175.800 -0.074 0.000 1.121 217 F CA -0.952 56.994 58.000 -0.089 0.000 0.997 217 F CB 1.323 40.239 39.000 -0.141 0.000 1.130 217 F HN 0.313 nan 8.300 nan 0.000 0.454 218 I N 0.071 120.670 120.570 0.050 0.000 2.614 218 I HA -0.044 4.099 4.170 -0.044 0.000 0.258 218 I C 0.035 176.176 176.117 0.041 0.000 1.189 218 I CA 0.828 62.132 61.300 0.005 0.000 1.462 218 I CB -0.388 37.571 38.000 -0.068 0.000 1.092 218 I HN 0.683 nan 8.210 nan 0.000 0.442 219 N N -0.280 118.476 118.700 0.094 0.000 2.927 219 N HA 0.400 5.113 4.740 -0.044 0.000 0.248 219 N C -2.778 172.749 175.510 0.029 0.000 1.443 219 N CA -1.495 51.596 53.050 0.068 0.000 0.870 219 N CB 0.934 39.488 38.487 0.112 0.000 1.444 219 N HN -0.308 nan 8.380 nan 0.000 0.519 220 P HA 0.289 nan 4.420 nan 0.000 0.267 220 P C -1.017 175.954 177.300 -0.548 0.000 1.289 220 P CA 0.277 63.103 63.100 -0.456 0.000 0.866 220 P CB -0.094 31.196 31.700 -0.684 0.000 1.309 221 F N 0.549 120.611 119.950 0.186 0.000 2.444 221 F HA 0.675 5.175 4.527 -0.045 0.000 0.342 221 F C 1.172 177.153 175.800 0.302 0.000 1.121 221 F CA -0.602 57.531 58.000 0.222 0.000 0.997 221 F CB 1.781 40.875 39.000 0.157 0.000 1.130 221 F HN -0.165 nan 8.300 nan 0.000 0.454 222 G N 0.858 109.738 108.800 0.134 0.000 2.730 222 G HA2 0.617 4.551 3.960 -0.044 0.000 0.289 222 G HA3 0.617 4.551 3.960 -0.044 0.000 0.289 222 G C -1.639 172.831 174.900 -0.716 0.000 1.341 222 G CA -0.987 43.632 45.100 -0.803 0.000 0.932 222 G HN 0.676 nan 8.290 nan 0.000 0.481 223 V N -0.432 118.940 119.914 -0.903 0.000 2.483 223 V HA 0.822 4.916 4.120 -0.044 0.000 0.295 223 V C 0.597 176.435 176.094 -0.426 0.000 1.035 223 V CA -0.185 61.658 62.300 -0.762 0.000 0.896 223 V CB 0.824 31.977 31.823 -1.117 0.000 0.986 223 V HN 1.484 nan 8.190 nan 0.000 0.447 224 A N 5.066 127.759 122.820 -0.211 0.000 2.406 224 A HA 0.736 5.030 4.320 -0.044 0.000 0.243 224 A C 0.941 178.597 177.584 0.119 0.000 1.082 224 A CA 0.197 52.259 52.037 0.043 0.000 0.786 224 A CB 0.045 19.163 19.000 0.198 0.000 1.029 224 A HN 2.317 nan 8.150 nan 0.000 0.495 225 A N -0.340 122.589 122.820 0.182 0.000 2.466 225 A HA 0.493 4.787 4.320 -0.044 0.000 0.238 225 A C 1.562 179.320 177.584 0.289 0.000 1.074 225 A CA 0.785 52.934 52.037 0.187 0.000 0.774 225 A CB -0.591 18.515 19.000 0.176 0.000 1.015 225 A HN 2.756 nan 8.150 nan 0.000 0.498 226 G N -0.470 108.478 108.800 0.246 0.000 2.176 226 G HA2 -0.277 3.657 3.960 -0.044 0.000 0.232 226 G HA3 -0.277 3.657 3.960 -0.044 0.000 0.232 226 G C 0.577 175.660 174.900 0.305 0.000 0.986 226 G CA 0.810 46.076 45.100 0.277 0.000 0.643 226 G HN 0.904 nan 8.290 nan 0.000 0.522 227 F N 0.849 120.852 119.950 0.088 0.000 2.222 227 F HA 0.374 4.874 4.527 -0.045 0.000 0.285 227 F C 1.084 176.940 175.800 0.094 0.000 1.068 227 F CA 1.194 59.158 58.000 -0.059 0.000 1.265 227 F CB 0.603 39.334 39.000 -0.447 0.000 1.087 227 F HN 0.061 nan 8.300 nan 0.000 0.511 228 D N 0.385 120.939 120.400 0.257 0.000 2.514 228 D HA 0.157 4.770 4.640 -0.044 0.000 0.267 228 D C 0.691 177.036 176.300 0.075 0.000 1.165 228 D CA 0.049 54.138 54.000 0.148 0.000 0.958 228 D CB 0.619 41.471 40.800 0.087 0.000 0.992 228 D HN 0.110 nan 8.370 nan 0.000 0.506 229 K N 0.601 121.044 120.400 0.073 0.000 2.097 229 K HA -0.042 4.252 4.320 -0.044 0.000 0.206 229 K C 0.890 177.501 176.600 0.019 0.000 1.049 229 K CA 0.924 57.238 56.287 0.045 0.000 0.933 229 K CB 0.288 32.813 32.500 0.042 0.000 0.717 229 K HN 0.227 nan 8.250 nan 0.000 0.442 230 N N -0.490 118.221 118.700 0.018 0.000 2.214 230 N HA 0.063 4.777 4.740 -0.044 0.000 0.214 230 N C 0.099 175.605 175.510 -0.007 0.000 1.132 230 N CA 0.637 53.691 53.050 0.006 0.000 0.856 230 N CB 1.374 39.868 38.487 0.012 0.000 1.020 230 N HN 0.250 nan 8.380 nan 0.000 0.509 231 G N 1.541 110.330 108.800 -0.019 0.000 2.323 231 G HA2 -0.289 3.644 3.960 -0.044 0.000 0.292 231 G HA3 -0.289 3.644 3.960 -0.044 0.000 0.292 231 G C 0.970 175.852 174.900 -0.030 0.000 1.040 231 G CA 0.756 45.825 45.100 -0.053 0.000 0.942 231 G HN 0.359 nan 8.290 nan 0.000 0.506 232 V N -3.480 116.432 119.914 -0.005 0.000 3.235 232 V HA 0.282 4.375 4.120 -0.044 0.000 0.259 232 V C 1.613 177.713 176.094 0.010 0.000 1.133 232 V CA 1.370 63.675 62.300 0.008 0.000 1.128 232 V CB -0.184 31.646 31.823 0.012 0.000 0.757 232 V HN 1.589 nan 8.190 nan 0.000 0.469 233 C N -2.020 117.279 119.300 -0.002 0.000 3.235 233 C HA 0.588 5.022 4.460 -0.044 0.000 0.198 233 C C 1.139 176.111 174.990 -0.029 0.000 1.527 233 C CA -0.964 58.053 59.018 -0.000 0.000 1.167 233 C CB -1.430 26.303 27.740 -0.011 0.000 1.938 233 C HN 0.380 nan 8.230 nan 0.000 0.593 234 I N 1.564 122.071 120.570 -0.105 0.000 2.179 234 I HA -0.157 3.986 4.170 -0.044 0.000 0.242 234 I C 2.179 178.219 176.117 -0.129 0.000 1.088 234 I CA 2.217 63.360 61.300 -0.262 0.000 1.357 234 I CB -0.103 37.468 38.000 -0.715 0.000 1.051 234 I HN 0.483 nan 8.210 nan 0.000 0.409 235 D N 0.685 121.117 120.400 0.054 0.000 2.103 235 D HA -0.193 4.421 4.640 -0.044 0.000 0.190 235 D C 2.264 178.592 176.300 0.047 0.000 0.997 235 D CA 1.772 55.860 54.000 0.146 0.000 0.833 235 D CB -0.504 40.394 40.800 0.163 0.000 0.961 235 D HN 0.155 nan 8.370 nan 0.000 0.447 236 S N -0.266 115.466 115.700 0.053 0.000 2.382 236 S HA -0.054 4.390 4.470 -0.044 0.000 0.228 236 S C 2.090 176.736 174.600 0.077 0.000 1.027 236 S CA 0.527 58.767 58.200 0.067 0.000 0.991 236 S CB -0.261 62.955 63.200 0.026 0.000 0.823 236 S HN 0.255 nan 8.310 nan 0.000 0.469 237 I N 1.092 121.698 120.570 0.061 0.000 2.353 237 I HA -0.132 4.012 4.170 -0.044 0.000 0.248 237 I C 1.992 178.215 176.117 0.177 0.000 1.119 237 I CA 0.970 62.331 61.300 0.102 0.000 1.417 237 I CB -0.362 37.627 38.000 -0.018 0.000 1.078 237 I HN 0.224 nan 8.210 nan 0.000 0.421 238 L N 0.622 121.907 121.223 0.103 0.000 2.083 238 L HA -0.187 4.127 4.340 -0.044 0.000 0.209 238 L C 2.338 179.293 176.870 0.142 0.000 1.083 238 L CA 1.416 56.361 54.840 0.174 0.000 0.752 238 L CB -0.457 41.652 42.059 0.083 0.000 0.899 238 L HN 0.159 nan 8.230 nan 0.000 0.433 239 K N 0.085 120.505 120.400 0.033 0.000 2.515 239 K HA -0.062 4.232 4.320 -0.044 0.000 0.196 239 K C 1.818 178.488 176.600 0.115 0.000 1.038 239 K CA 0.610 56.871 56.287 -0.044 0.000 0.967 239 K CB -0.046 32.286 32.500 -0.280 0.000 0.780 239 K HN 0.333 nan 8.250 nan 0.000 0.483 240 L N -0.332 121.005 121.223 0.191 0.000 2.456 240 L HA -0.064 4.249 4.340 -0.044 0.000 0.224 240 L C 1.275 178.157 176.870 0.019 0.000 1.148 240 L CA 0.869 55.828 54.840 0.198 0.000 0.825 240 L CB -0.119 42.107 42.059 0.279 0.000 0.937 240 L HN 0.474 nan 8.230 nan 0.000 0.450 241 G N -1.400 107.401 108.800 0.002 0.000 2.205 241 G HA2 -0.211 3.723 3.960 -0.044 0.000 0.180 241 G HA3 -0.211 3.723 3.960 -0.044 0.000 0.180 241 G C 0.043 174.860 174.900 -0.139 0.000 1.004 241 G CA -0.753 44.298 45.100 -0.081 0.000 0.670 241 G HN 0.108 nan 8.290 nan 0.000 0.496 242 F N 1.912 121.954 119.950 0.153 0.000 2.399 242 F HA 0.461 4.962 4.527 -0.042 0.000 0.342 242 F C 1.952 177.899 175.800 0.245 0.000 1.106 242 F CA 0.224 58.317 58.000 0.154 0.000 1.196 242 F CB 1.536 40.552 39.000 0.026 0.000 1.163 242 F HN 0.102 nan 8.300 nan 0.000 0.547 243 S N 2.489 118.452 115.700 0.438 0.000 2.387 243 S HA -0.007 4.436 4.470 -0.044 0.000 0.226 243 S C 0.070 174.986 174.600 0.528 0.000 1.026 243 S CA 0.525 58.946 58.200 0.368 0.000 0.972 243 S CB -0.641 62.795 63.200 0.393 0.000 0.814 243 S HN 0.598 nan 8.310 nan 0.000 0.477 244 F N -1.056 119.086 119.950 0.321 0.000 2.685 244 F HA 0.827 5.327 4.527 -0.045 0.000 0.315 244 F C -1.082 174.816 175.800 0.164 0.000 1.126 244 F CA -1.771 56.395 58.000 0.277 0.000 0.950 244 F CB 1.464 40.722 39.000 0.429 0.000 1.360 244 F HN 0.067 nan 8.300 nan 0.000 0.469 245 I N 0.936 121.517 120.570 0.018 0.000 2.769 245 I HA 0.423 4.566 4.170 -0.044 0.000 0.298 245 I C -1.698 174.393 176.117 -0.044 0.000 1.128 245 I CA -0.525 60.654 61.300 -0.203 0.000 1.031 245 I CB 2.404 40.270 38.000 -0.223 0.000 1.235 245 I HN 0.925 nan 8.210 nan 0.000 0.423 246 E N 7.532 127.704 120.200 -0.048 0.000 2.102 246 E HA 0.398 4.721 4.350 -0.044 0.000 0.263 246 E C -0.637 175.955 176.600 -0.013 0.000 0.894 246 E CA -0.712 55.703 56.400 0.026 0.000 0.746 246 E CB 1.069 30.883 29.700 0.190 0.000 1.129 246 E HN 0.544 nan 8.360 nan 0.000 0.416 247 I N 1.186 121.723 120.570 -0.056 0.000 2.886 247 I HA 0.799 4.942 4.170 -0.044 0.000 0.299 247 I C 0.756 176.867 176.117 -0.010 0.000 1.044 247 I CA -0.069 61.209 61.300 -0.037 0.000 1.310 247 I CB 0.992 38.948 38.000 -0.073 0.000 1.441 247 I HN 0.709 nan 8.210 nan 0.000 0.578 248 G N 2.712 111.513 108.800 0.002 0.000 2.587 248 G HA2 -0.157 3.777 3.960 -0.044 0.000 0.212 248 G HA3 -0.157 3.777 3.960 -0.044 0.000 0.212 248 G C -0.254 174.667 174.900 0.034 0.000 1.327 248 G CA -0.324 44.772 45.100 -0.008 0.000 0.898 248 G HN 0.922 nan 8.290 nan 0.000 0.551 249 T N 1.241 115.801 114.554 0.010 0.000 2.888 249 T HA 0.462 4.786 4.350 -0.044 0.000 0.301 249 T C 0.998 175.576 174.700 -0.204 0.000 1.001 249 T CA 0.937 62.944 62.100 -0.154 0.000 1.147 249 T CB 0.194 68.830 68.868 -0.387 0.000 0.931 249 T HN 1.068 nan 8.240 nan 0.000 0.541 250 I N 0.669 121.133 120.570 -0.177 0.000 2.793 250 I HA 0.823 4.967 4.170 -0.044 0.000 0.313 250 I C 0.294 176.311 176.117 -0.166 0.000 0.998 250 I CA -0.894 60.330 61.300 -0.126 0.000 1.140 250 I CB 1.918 39.891 38.000 -0.045 0.000 1.327 250 I HN 0.613 nan 8.210 nan 0.000 0.491 251 T N -0.313 114.192 114.554 -0.082 0.000 2.901 251 T HA 0.528 4.852 4.350 -0.044 0.000 0.293 251 T C -2.329 172.383 174.700 0.021 0.000 1.084 251 T CA -1.819 60.252 62.100 -0.047 0.000 1.008 251 T CB 1.694 70.542 68.868 -0.033 0.000 1.170 251 T HN 0.376 nan 8.240 nan 0.000 0.509 252 P HA -0.029 nan 4.420 nan 0.000 0.216 252 P C 0.254 177.526 177.300 -0.046 0.000 1.153 252 P CA 1.179 64.278 63.100 -0.002 0.000 0.858 252 P CB 0.156 31.711 31.700 -0.242 0.000 0.789 253 R N -0.851 119.614 120.500 -0.058 0.000 2.664 253 R HA 0.557 4.870 4.340 -0.044 0.000 0.286 253 R C 0.438 176.737 176.300 -0.002 0.000 0.967 253 R CA -0.811 55.266 56.100 -0.038 0.000 0.933 253 R CB 1.203 31.469 30.300 -0.056 0.000 1.146 253 R HN -0.022 nan 8.270 nan 0.000 0.468 254 G N 1.004 109.808 108.800 0.007 0.000 2.491 254 G HA2 0.061 3.995 3.960 -0.044 0.000 0.238 254 G HA3 0.061 3.995 3.960 -0.044 0.000 0.238 254 G C -0.599 174.311 174.900 0.016 0.000 1.277 254 G CA 0.021 45.130 45.100 0.015 0.000 0.851 254 G HN 0.423 nan 8.290 nan 0.000 0.573 255 Q N -0.716 119.099 119.800 0.025 0.000 2.309 255 Q HA 0.256 4.569 4.340 -0.044 0.000 0.273 255 Q C 1.056 177.074 176.000 0.029 0.000 1.040 255 Q CA -0.400 55.423 55.803 0.032 0.000 0.834 255 Q CB 1.871 30.645 28.738 0.059 0.000 1.345 255 Q HN 0.700 nan 8.270 nan 0.000 0.414 256 T N -1.008 113.557 114.554 0.019 0.000 2.951 256 T HA 0.275 4.598 4.350 -0.044 0.000 0.268 256 T C 0.972 175.677 174.700 0.007 0.000 1.073 256 T CA 0.704 62.810 62.100 0.009 0.000 1.134 256 T CB -0.090 68.779 68.868 0.002 0.000 0.884 256 T HN 0.975 nan 8.240 nan 0.000 0.479 257 G N 1.768 110.578 108.800 0.016 0.000 2.725 257 G HA2 -0.160 3.773 3.960 -0.044 0.000 0.220 257 G HA3 -0.160 3.773 3.960 -0.044 0.000 0.220 257 G C -0.715 174.176 174.900 -0.016 0.000 1.357 257 G CA -0.450 44.652 45.100 0.004 0.000 0.866 257 G HN 0.606 nan 8.290 nan 0.000 0.548 258 N N 0.256 118.935 118.700 -0.034 0.000 2.294 258 N HA 0.554 5.268 4.740 -0.044 0.000 0.248 258 N C 0.894 176.386 175.510 -0.031 0.000 1.300 258 N CA 0.429 53.458 53.050 -0.035 0.000 0.925 258 N CB 0.179 38.637 38.487 -0.048 0.000 1.188 258 N HN 1.401 nan 8.380 nan 0.000 0.512 259 A N 0.247 123.054 122.820 -0.022 0.000 2.440 259 A HA 0.134 4.428 4.320 -0.044 0.000 0.251 259 A C 0.318 177.889 177.584 -0.022 0.000 1.089 259 A CA -0.057 51.971 52.037 -0.016 0.000 0.779 259 A CB -0.103 18.894 19.000 -0.004 0.000 1.022 259 A HN 0.495 nan 8.150 nan 0.000 0.492 260 K N 2.301 122.683 120.400 -0.029 0.000 2.237 260 K HA 0.379 4.672 4.320 -0.044 0.000 0.270 260 K C -2.023 174.570 176.600 -0.011 0.000 1.015 260 K CA -1.096 55.162 56.287 -0.048 0.000 0.949 260 K CB 0.323 32.790 32.500 -0.055 0.000 0.976 260 K HN 0.638 nan 8.250 nan 0.000 0.472 261 P HA 0.158 nan 4.420 nan 0.000 0.279 261 P C -0.717 176.471 177.300 -0.187 0.000 1.239 261 P CA -0.351 62.656 63.100 -0.155 0.000 0.789 261 P CB 0.867 32.455 31.700 -0.187 0.000 0.933 262 R N 1.176 121.473 120.500 -0.338 0.000 2.549 262 R HA 0.425 4.739 4.340 -0.044 0.000 0.399 262 R C -0.355 175.732 176.300 -0.355 0.000 0.964 262 R CA -0.286 55.681 56.100 -0.222 0.000 1.173 262 R CB 0.109 30.332 30.300 -0.129 0.000 1.535 262 R HN 0.327 nan 8.270 nan 0.000 0.551 263 I N 1.490 121.646 120.570 -0.691 0.000 2.534 263 I HA 0.468 4.611 4.170 -0.044 0.000 0.288 263 I C -1.355 174.266 176.117 -0.827 0.000 1.077 263 I CA -0.973 60.001 61.300 -0.544 0.000 1.051 263 I CB 1.882 39.672 38.000 -0.350 0.000 1.234 263 I HN -0.115 nan 8.210 nan 0.000 0.425 264 F N 4.171 124.044 119.950 -0.128 0.000 2.576 264 F HA 0.655 5.155 4.527 -0.044 0.000 0.313 264 F C -0.078 175.779 175.800 0.096 0.000 1.078 264 F CA -0.764 57.213 58.000 -0.039 0.000 0.921 264 F CB 1.873 40.828 39.000 -0.075 0.000 1.232 264 F HN 0.201 nan 8.300 nan 0.000 0.459 265 R N 0.490 121.250 120.500 0.433 0.000 2.562 265 R HA 0.452 4.766 4.340 -0.044 0.000 0.298 265 R C -1.752 174.871 176.300 0.538 0.000 0.961 265 R CA -0.956 55.465 56.100 0.535 0.000 0.881 265 R CB 2.025 32.560 30.300 0.393 0.000 1.159 265 R HN 0.557 nan 8.270 nan 0.000 0.450 266 D N 2.160 122.834 120.400 0.456 0.000 2.441 266 D HA 0.148 4.761 4.640 -0.044 0.000 0.231 266 D C 0.650 176.918 176.300 -0.054 0.000 1.073 266 D CA -0.444 53.594 54.000 0.063 0.000 0.850 266 D CB 1.603 42.188 40.800 -0.360 0.000 1.062 266 D HN 0.190 nan 8.370 nan 0.000 0.524 267 V N 3.729 123.641 119.914 -0.003 0.000 2.343 267 V HA -0.146 3.948 4.120 -0.044 0.000 0.247 267 V C 2.282 178.180 176.094 -0.327 0.000 1.051 267 V CA 1.441 63.656 62.300 -0.141 0.000 1.036 267 V CB -0.386 31.462 31.823 0.042 0.000 0.654 267 V HN 0.674 nan 8.190 nan 0.000 0.451 268 E N 0.870 120.938 120.200 -0.221 0.000 2.110 268 E HA -0.184 4.140 4.350 -0.044 0.000 0.193 268 E C 2.255 178.690 176.600 -0.275 0.000 0.988 268 E CA 1.775 58.046 56.400 -0.216 0.000 0.804 268 E CB -0.074 29.532 29.700 -0.157 0.000 0.745 268 E HN 0.714 nan 8.360 nan 0.000 0.458 269 S N -0.348 115.170 115.700 -0.304 0.000 2.575 269 S HA 0.140 4.584 4.470 -0.044 0.000 0.215 269 S C 0.564 174.928 174.600 -0.393 0.000 0.966 269 S CA -0.131 57.891 58.200 -0.298 0.000 0.911 269 S CB -0.079 62.967 63.200 -0.256 0.000 0.780 269 S HN 0.249 nan 8.310 nan 0.000 0.514 270 R N 0.344 120.462 120.500 -0.637 0.000 3.333 270 R HA -0.105 4.209 4.340 -0.044 0.000 0.256 270 R C -0.843 175.207 176.300 -0.417 0.000 1.010 270 R CA 0.655 56.115 56.100 -1.067 0.000 0.680 270 R CB -2.480 27.283 30.300 -0.895 0.000 1.102 270 R HN 0.420 nan 8.270 nan 0.000 0.440 271 S N -0.207 115.416 115.700 -0.128 0.000 2.599 271 S HA 0.795 5.238 4.470 -0.044 0.000 0.294 271 S C -0.154 174.810 174.600 0.607 0.000 1.094 271 S CA -0.733 57.640 58.200 0.288 0.000 0.931 271 S CB 2.208 65.516 63.200 0.180 0.000 1.093 271 S HN 0.269 nan 8.310 nan 0.000 0.488 272 I N 1.790 122.684 120.570 0.541 0.000 2.730 272 I HA 0.574 4.717 4.170 -0.044 0.000 0.298 272 I C -0.999 175.190 176.117 0.119 0.000 1.089 272 I CA -0.650 60.883 61.300 0.389 0.000 1.041 272 I CB 1.958 40.073 38.000 0.192 0.000 1.235 272 I HN 0.476 nan 8.210 nan 0.000 0.423 273 I N 4.338 124.763 120.570 -0.242 0.000 2.608 273 I HA 0.460 4.604 4.170 -0.044 0.000 0.295 273 I C -1.348 174.654 176.117 -0.192 0.000 1.049 273 I CA -0.275 60.819 61.300 -0.344 0.000 1.063 273 I CB 1.941 39.493 38.000 -0.747 0.000 1.248 273 I HN 0.854 nan 8.210 nan 0.000 0.424 274 N N 2.740 121.350 118.700 -0.150 0.000 2.329 274 N HA 0.524 5.237 4.740 -0.044 0.000 0.282 274 N C -1.480 173.964 175.510 -0.110 0.000 1.198 274 N CA -0.607 52.362 53.050 -0.135 0.000 0.790 274 N CB 2.135 40.521 38.487 -0.168 0.000 1.579 274 N HN 0.324 nan 8.380 nan 0.000 0.475 275 S N -0.320 115.321 115.700 -0.099 0.000 2.399 275 S HA 0.248 4.691 4.470 -0.044 0.000 0.198 275 S C 0.162 174.698 174.600 -0.107 0.000 1.294 275 S CA -0.683 57.460 58.200 -0.095 0.000 1.237 275 S CB -0.880 62.285 63.200 -0.059 0.000 1.286 275 S HN 0.674 nan 8.310 nan 0.000 0.404 276 C N 0.961 120.187 119.300 -0.123 0.000 2.446 276 C HA 0.366 4.800 4.460 -0.044 0.000 0.277 276 C C 2.194 177.128 174.990 -0.092 0.000 1.275 276 C CA 1.130 60.084 59.018 -0.106 0.000 1.727 276 C CB -1.452 26.232 27.740 -0.093 0.000 2.010 276 C HN 1.266 nan 8.230 nan 0.000 0.486 277 G N -0.956 107.752 108.800 -0.153 0.000 2.212 277 G HA2 -0.269 3.665 3.960 -0.044 0.000 0.255 277 G HA3 -0.269 3.665 3.960 -0.044 0.000 0.255 277 G C 0.312 175.170 174.900 -0.070 0.000 1.062 277 G CA -0.036 44.949 45.100 -0.192 0.000 0.815 277 G HN 0.632 nan 8.290 nan 0.000 0.497 278 F N -1.276 118.662 119.950 -0.020 0.000 3.039 278 F HA -0.249 4.248 4.527 -0.049 0.000 0.287 278 F C 1.143 176.935 175.800 -0.014 0.000 0.956 278 F CA 0.312 58.306 58.000 -0.009 0.000 0.971 278 F CB -1.617 37.385 39.000 0.004 0.000 0.943 278 F HN 0.694 nan 8.300 nan 0.000 0.766 279 N N 2.410 121.193 118.700 0.138 0.000 2.452 279 N HA 0.237 4.951 4.740 -0.044 0.000 0.266 279 N C -0.403 175.145 175.510 0.064 0.000 1.209 279 N CA 0.559 53.651 53.050 0.070 0.000 0.929 279 N CB 1.050 39.547 38.487 0.016 0.000 1.063 279 N HN 0.743 nan 8.380 nan 0.000 0.472 280 N N 0.486 119.216 118.700 0.050 0.000 3.046 280 N HA 0.231 4.945 4.740 -0.044 0.000 0.243 280 N C -0.191 175.333 175.510 0.023 0.000 1.452 280 N CA -0.880 52.189 53.050 0.031 0.000 0.882 280 N CB 0.935 39.435 38.487 0.021 0.000 1.425 280 N HN 0.237 nan 8.380 nan 0.000 0.517 281 M N 0.403 120.013 119.600 0.018 0.000 2.619 281 M HA 0.241 4.694 4.480 -0.044 0.000 0.251 281 M C 0.629 176.942 176.300 0.022 0.000 1.106 281 M CA 1.064 56.375 55.300 0.018 0.000 1.086 281 M CB -0.692 31.917 32.600 0.016 0.000 1.465 281 M HN 0.899 nan 8.290 nan 0.000 0.506 282 G N -0.460 108.353 108.800 0.023 0.000 2.690 282 G HA2 -0.219 3.715 3.960 -0.044 0.000 0.686 282 G HA3 -0.219 3.715 3.960 -0.044 0.000 0.686 282 G C 0.104 175.036 174.900 0.054 0.000 1.277 282 G CA -0.570 44.550 45.100 0.035 0.000 0.799 282 G HN 0.278 nan 8.290 nan 0.000 0.613 283 C N 0.129 119.486 119.300 0.096 0.000 2.401 283 C HA -0.054 4.379 4.460 -0.044 0.000 0.276 283 C C 2.508 177.552 174.990 0.091 0.000 1.233 283 C CA 2.430 61.518 59.018 0.116 0.000 1.753 283 C CB -1.266 26.615 27.740 0.234 0.000 2.029 283 C HN 0.799 nan 8.230 nan 0.000 0.478 284 D N 0.099 120.567 120.400 0.113 0.000 2.097 284 D HA -0.108 4.506 4.640 -0.044 0.000 0.197 284 D C 2.193 178.515 176.300 0.036 0.000 0.984 284 D CA 1.263 55.310 54.000 0.078 0.000 0.826 284 D CB -0.413 40.445 40.800 0.097 0.000 0.973 284 D HN 0.453 nan 8.370 nan 0.000 0.460 285 K N 0.526 120.946 120.400 0.034 0.000 2.057 285 K HA -0.049 4.244 4.320 -0.044 0.000 0.206 285 K C 1.804 178.407 176.600 0.004 0.000 1.050 285 K CA 0.741 57.038 56.287 0.016 0.000 0.935 285 K CB -0.373 32.138 32.500 0.019 0.000 0.715 285 K HN -0.034 nan 8.250 nan 0.000 0.439 286 V N 0.544 120.463 119.914 0.008 0.000 2.427 286 V HA -0.220 3.873 4.120 -0.044 0.000 0.248 286 V C 2.027 178.106 176.094 -0.024 0.000 1.051 286 V CA 2.228 64.525 62.300 -0.005 0.000 1.048 286 V CB -0.672 31.151 31.823 -0.000 0.000 0.666 286 V HN 0.439 nan 8.190 nan 0.000 0.456 287 T N -0.435 114.105 114.554 -0.023 0.000 2.708 287 T HA -0.216 4.108 4.350 -0.044 0.000 0.266 287 T C 1.952 176.567 174.700 -0.141 0.000 1.037 287 T CA 1.767 63.826 62.100 -0.068 0.000 1.146 287 T CB -0.246 68.605 68.868 -0.027 0.000 0.865 287 T HN 0.452 nan 8.240 nan 0.000 0.435 288 E N 1.717 121.866 120.200 -0.085 0.000 2.097 288 E HA -0.152 4.172 4.350 -0.044 0.000 0.196 288 E C 2.018 178.577 176.600 -0.068 0.000 1.000 288 E CA 1.317 57.669 56.400 -0.081 0.000 0.804 288 E CB -0.428 29.251 29.700 -0.034 0.000 0.740 288 E HN 0.317 nan 8.360 nan 0.000 0.454 289 N N -0.185 118.490 118.700 -0.042 0.000 2.188 289 N HA -0.123 4.590 4.740 -0.044 0.000 0.184 289 N C 1.633 177.140 175.510 -0.005 0.000 1.018 289 N CA 0.853 53.895 53.050 -0.014 0.000 0.858 289 N CB -0.427 38.056 38.487 -0.007 0.000 0.989 289 N HN 0.193 nan 8.380 nan 0.000 0.426 290 L N 1.276 122.472 121.223 -0.045 0.000 2.093 290 L HA 0.054 4.368 4.340 -0.044 0.000 0.208 290 L C 1.902 178.731 176.870 -0.068 0.000 1.085 290 L CA 1.109 55.937 54.840 -0.021 0.000 0.755 290 L CB -0.517 41.517 42.059 -0.041 0.000 0.904 290 L HN 0.100 nan 8.230 nan 0.000 0.435 291 I N -1.266 119.169 120.570 -0.226 0.000 2.179 291 I HA -0.335 3.809 4.170 -0.044 0.000 0.242 291 I C 2.316 178.373 176.117 -0.099 0.000 1.088 291 I CA 1.278 62.412 61.300 -0.278 0.000 1.357 291 I CB -0.256 37.553 38.000 -0.317 0.000 1.051 291 I HN 0.240 nan 8.210 nan 0.000 0.409 292 L N -0.395 120.805 121.223 -0.037 0.000 2.046 292 L HA -0.232 4.082 4.340 -0.044 0.000 0.208 292 L C 2.577 179.451 176.870 0.006 0.000 1.077 292 L CA 1.268 56.110 54.840 0.003 0.000 0.747 292 L CB -0.685 41.387 42.059 0.022 0.000 0.896 292 L HN 0.212 nan 8.230 nan 0.000 0.432 293 F N 1.080 120.977 119.950 -0.089 0.000 2.065 293 F HA -0.247 4.253 4.527 -0.044 0.000 0.298 293 F C 2.733 178.456 175.800 -0.129 0.000 1.112 293 F CA 1.561 59.507 58.000 -0.090 0.000 1.212 293 F CB -0.245 38.703 39.000 -0.088 0.000 0.975 293 F HN -0.106 nan 8.300 nan 0.000 0.476 294 R N 1.033 121.293 120.500 -0.399 0.000 2.105 294 R HA -0.141 4.173 4.340 -0.044 0.000 0.239 294 R C 2.145 178.148 176.300 -0.495 0.000 1.135 294 R CA 1.567 57.256 56.100 -0.686 0.000 0.967 294 R CB -0.850 28.845 30.300 -1.008 0.000 0.861 294 R HN 0.417 nan 8.270 nan 0.000 0.442 295 K N 0.205 120.497 120.400 -0.181 0.000 2.026 295 K HA -0.078 4.215 4.320 -0.044 0.000 0.208 295 K C 2.279 178.834 176.600 -0.075 0.000 1.048 295 K CA 1.183 57.503 56.287 0.056 0.000 0.929 295 K CB -0.125 32.443 32.500 0.114 0.000 0.713 295 K HN 0.109 nan 8.250 nan 0.000 0.439 296 R N 0.930 121.327 120.500 -0.172 0.000 2.081 296 R HA -0.178 4.136 4.340 -0.044 0.000 0.235 296 R C 2.492 178.630 176.300 -0.270 0.000 1.131 296 R CA 1.475 57.467 56.100 -0.180 0.000 0.960 296 R CB -0.206 29.998 30.300 -0.160 0.000 0.856 296 R HN 0.317 nan 8.270 nan 0.000 0.436 297 Q N 1.212 120.702 119.800 -0.517 0.000 2.152 297 Q HA -0.224 4.089 4.340 -0.044 0.000 0.206 297 Q C 1.440 177.313 176.000 -0.210 0.000 0.985 297 Q CA 1.697 57.208 55.803 -0.485 0.000 0.863 297 Q CB 0.080 28.395 28.738 -0.704 0.000 0.904 297 Q HN 0.427 nan 8.270 nan 0.000 0.422 298 E N -0.206 119.917 120.200 -0.128 0.000 2.265 298 E HA -0.171 4.152 4.350 -0.044 0.000 0.196 298 E C 1.279 177.862 176.600 -0.029 0.000 0.996 298 E CA 0.956 57.341 56.400 -0.026 0.000 0.832 298 E CB 0.137 29.873 29.700 0.061 0.000 0.756 298 E HN 0.495 nan 8.360 nan 0.000 0.491 299 E N 0.140 120.310 120.200 -0.050 0.000 2.473 299 E HA -0.004 4.320 4.350 -0.044 0.000 0.204 299 E C -0.049 176.526 176.600 -0.042 0.000 0.994 299 E CA -0.087 56.292 56.400 -0.034 0.000 0.945 299 E CB 0.579 30.263 29.700 -0.027 0.000 0.990 299 E HN -0.032 nan 8.360 nan 0.000 0.493 300 D N 0.986 121.345 120.400 -0.068 0.000 2.414 300 D HA 0.080 4.694 4.640 -0.044 0.000 0.232 300 D C 0.506 176.766 176.300 -0.067 0.000 1.070 300 D CA -0.209 53.748 54.000 -0.072 0.000 0.839 300 D CB 1.384 42.124 40.800 -0.099 0.000 1.079 300 D HN -0.199 nan 8.370 nan 0.000 0.521 301 K N 3.085 123.458 120.400 -0.044 0.000 2.152 301 K HA -0.046 4.248 4.320 -0.044 0.000 0.206 301 K C 1.601 178.184 176.600 -0.029 0.000 1.048 301 K CA 0.982 57.255 56.287 -0.024 0.000 0.933 301 K CB 0.180 32.675 32.500 -0.010 0.000 0.721 301 K HN 0.501 nan 8.250 nan 0.000 0.447 302 L N 0.547 121.719 121.223 -0.085 0.000 2.478 302 L HA -0.040 4.273 4.340 -0.044 0.000 0.223 302 L C 1.546 178.279 176.870 -0.229 0.000 1.140 302 L CA 0.354 55.115 54.840 -0.133 0.000 0.842 302 L CB 0.042 41.950 42.059 -0.252 0.000 0.953 302 L HN 0.200 nan 8.230 nan 0.000 0.452 303 L N -1.196 119.925 121.223 -0.170 0.000 2.616 303 L HA 0.124 4.438 4.340 -0.044 0.000 0.229 303 L C 1.324 178.250 176.870 0.094 0.000 1.110 303 L CA -0.225 54.504 54.840 -0.185 0.000 0.884 303 L CB 0.158 42.136 42.059 -0.135 0.000 1.115 303 L HN 0.184 nan 8.230 nan 0.000 0.481 304 S N 0.404 116.170 115.700 0.109 0.000 2.562 304 S HA 0.113 4.556 4.470 -0.044 0.000 0.281 304 S C 0.777 175.506 174.600 0.216 0.000 1.333 304 S CA -0.268 58.003 58.200 0.119 0.000 1.052 304 S CB 0.876 64.112 63.200 0.060 0.000 0.884 304 S HN 0.387 nan 8.310 nan 0.000 0.506 305 K N -0.322 120.150 120.400 0.121 0.000 3.472 305 K HA -0.204 4.089 4.320 -0.044 0.000 0.315 305 K C -0.706 175.911 176.600 0.028 0.000 1.320 305 K CA 1.464 57.780 56.287 0.049 0.000 0.962 305 K CB -2.059 30.439 32.500 -0.004 0.000 1.251 305 K HN 0.849 nan 8.250 nan 0.000 0.443 306 H N 0.160 119.278 119.070 0.081 0.000 2.610 306 H HA 0.253 4.782 4.556 -0.045 0.000 0.336 306 H C 0.447 175.855 175.328 0.134 0.000 1.087 306 H CA -0.306 55.826 56.048 0.139 0.000 1.405 306 H CB 0.587 30.459 29.762 0.184 0.000 1.460 306 H HN -0.027 nan 8.280 nan 0.000 0.538 307 I N 3.758 124.452 120.570 0.208 0.000 2.396 307 I HA 0.128 4.271 4.170 -0.044 0.000 0.292 307 I C -0.195 176.055 176.117 0.221 0.000 0.999 307 I CA -0.522 60.872 61.300 0.156 0.000 1.310 307 I CB 1.140 39.157 38.000 0.029 0.000 1.404 307 I HN 0.280 nan 8.210 nan 0.000 0.496 308 V N 5.667 125.631 119.914 0.084 0.000 2.376 308 V HA 0.616 4.710 4.120 -0.044 0.000 0.287 308 V C 0.564 176.507 176.094 -0.252 0.000 1.015 308 V CA -0.634 61.637 62.300 -0.049 0.000 0.834 308 V CB 1.377 33.130 31.823 -0.118 0.000 1.001 308 V HN 0.917 nan 8.190 nan 0.000 0.428 309 G N 3.104 111.593 108.800 -0.519 0.000 2.437 309 G HA2 0.621 4.555 3.960 -0.044 0.000 0.319 309 G HA3 0.621 4.555 3.960 -0.044 0.000 0.319 309 G C -0.998 173.615 174.900 -0.479 0.000 1.158 309 G CA -0.524 43.893 45.100 -1.137 0.000 0.899 309 G HN 0.537 nan 8.290 nan 0.000 0.502 310 V N 0.589 120.298 119.914 -0.343 0.000 2.444 310 V HA 0.428 4.521 4.120 -0.044 0.000 0.294 310 V C 0.294 176.360 176.094 -0.047 0.000 1.022 310 V CA -0.823 61.397 62.300 -0.133 0.000 0.850 310 V CB 1.406 33.181 31.823 -0.080 0.000 0.992 310 V HN 0.769 nan 8.190 nan 0.000 0.426 311 S N 6.177 121.876 115.700 -0.002 0.000 2.523 311 S HA 0.675 5.118 4.470 -0.044 0.000 0.275 311 S C -0.341 174.241 174.600 -0.030 0.000 1.281 311 S CA -0.510 57.711 58.200 0.036 0.000 1.050 311 S CB 0.147 63.389 63.200 0.069 0.000 0.937 311 S HN 0.668 nan 8.310 nan 0.000 0.492 312 I N 2.025 122.580 120.570 -0.025 0.000 2.646 312 I HA 1.015 5.158 4.170 -0.044 0.000 0.299 312 I C 0.236 176.281 176.117 -0.120 0.000 1.036 312 I CA -0.832 60.425 61.300 -0.070 0.000 1.074 312 I CB 1.897 39.889 38.000 -0.014 0.000 1.258 312 I HN 0.711 nan 8.210 nan 0.000 0.430 313 G N 3.940 112.620 108.800 -0.200 0.000 2.815 313 G HA2 0.525 4.459 3.960 -0.044 0.000 0.305 313 G HA3 0.525 4.459 3.960 -0.044 0.000 0.305 313 G C -1.848 172.983 174.900 -0.115 0.000 1.277 313 G CA -0.978 43.979 45.100 -0.238 0.000 0.795 313 G HN 0.938 nan 8.290 nan 0.000 0.528 314 K N -0.317 120.078 120.400 -0.008 0.000 2.259 314 K HA 0.536 4.830 4.320 -0.044 0.000 0.252 314 K C -0.560 176.115 176.600 0.124 0.000 0.936 314 K CA -0.793 55.535 56.287 0.070 0.000 0.810 314 K CB 2.068 34.631 32.500 0.105 0.000 1.143 314 K HN 0.379 nan 8.250 nan 0.000 0.427 315 N N 1.308 120.052 118.700 0.073 0.000 2.374 315 N HA -0.093 4.621 4.740 -0.044 0.000 0.241 315 N C 0.740 176.310 175.510 0.099 0.000 1.262 315 N CA 0.105 53.205 53.050 0.082 0.000 0.880 315 N CB 0.782 39.286 38.487 0.028 0.000 1.105 315 N HN 0.758 nan 8.380 nan 0.000 0.438 316 K N 0.355 120.810 120.400 0.091 0.000 2.217 316 K HA -0.112 4.182 4.320 -0.044 0.000 0.202 316 K C 0.151 176.774 176.600 0.038 0.000 1.051 316 K CA 1.342 57.668 56.287 0.066 0.000 0.952 316 K CB 0.110 32.633 32.500 0.040 0.000 0.736 316 K HN 0.600 nan 8.250 nan 0.000 0.453 317 D N 0.503 120.920 120.400 0.029 0.000 2.339 317 D HA -0.017 4.596 4.640 -0.044 0.000 0.217 317 D C -0.202 176.108 176.300 0.017 0.000 1.050 317 D CA 0.018 54.028 54.000 0.017 0.000 0.856 317 D CB -0.155 40.650 40.800 0.009 0.000 0.922 317 D HN -0.062 nan 8.370 nan 0.000 0.518 318 T N 0.652 115.220 114.554 0.025 0.000 2.870 318 T HA 0.090 4.414 4.350 -0.044 0.000 0.300 318 T C 1.199 175.915 174.700 0.026 0.000 0.989 318 T CA -0.303 61.809 62.100 0.021 0.000 1.139 318 T CB 2.145 71.027 68.868 0.025 0.000 0.920 318 T HN -0.049 nan 8.240 nan 0.000 0.537 319 V N 3.885 123.811 119.914 0.020 0.000 2.331 319 V HA 0.081 4.175 4.120 -0.044 0.000 0.242 319 V C 0.682 176.792 176.094 0.027 0.000 1.034 319 V CA 1.017 63.330 62.300 0.021 0.000 1.027 319 V CB -0.005 31.828 31.823 0.016 0.000 0.667 319 V HN 0.716 nan 8.190 nan 0.000 0.457 320 N N 1.564 120.280 118.700 0.025 0.000 2.555 320 N HA 0.201 4.914 4.740 -0.044 0.000 0.244 320 N C 0.902 176.435 175.510 0.038 0.000 1.114 320 N CA 0.250 53.318 53.050 0.031 0.000 0.963 320 N CB 0.701 39.205 38.487 0.028 0.000 1.276 320 N HN 0.572 nan 8.380 nan 0.000 0.510 321 I N 1.869 122.466 120.570 0.046 0.000 2.143 321 I HA -0.377 3.767 4.170 -0.044 0.000 0.245 321 I C 1.391 177.540 176.117 0.053 0.000 1.068 321 I CA 1.587 62.920 61.300 0.055 0.000 1.326 321 I CB 0.257 38.295 38.000 0.063 0.000 1.028 321 I HN 0.187 nan 8.210 nan 0.000 0.412 322 V N 1.259 121.203 119.914 0.050 0.000 2.332 322 V HA -0.325 3.769 4.120 -0.044 0.000 0.248 322 V C 2.086 178.215 176.094 0.059 0.000 1.055 322 V CA 2.346 64.678 62.300 0.052 0.000 1.038 322 V CB -0.934 30.917 31.823 0.046 0.000 0.651 322 V HN 0.507 nan 8.190 nan 0.000 0.450 323 D N -0.262 120.171 120.400 0.055 0.000 2.178 323 D HA -0.155 4.459 4.640 -0.044 0.000 0.201 323 D C 1.859 178.210 176.300 0.086 0.000 0.980 323 D CA 1.307 55.345 54.000 0.064 0.000 0.842 323 D CB -0.271 40.556 40.800 0.045 0.000 0.948 323 D HN 0.431 nan 8.370 nan 0.000 0.472 324 D N 0.234 120.674 120.400 0.066 0.000 2.097 324 D HA -0.041 4.572 4.640 -0.044 0.000 0.197 324 D C 2.378 178.743 176.300 0.108 0.000 0.984 324 D CA 0.370 54.413 54.000 0.072 0.000 0.826 324 D CB -0.272 40.552 40.800 0.041 0.000 0.973 324 D HN 0.167 nan 8.370 nan 0.000 0.460 325 L N 0.462 121.733 121.223 0.080 0.000 2.042 325 L HA -0.196 4.118 4.340 -0.044 0.000 0.210 325 L C 2.330 179.251 176.870 0.086 0.000 1.076 325 L CA 1.250 56.134 54.840 0.073 0.000 0.749 325 L CB -0.407 41.688 42.059 0.059 0.000 0.893 325 L HN 0.014 nan 8.230 nan 0.000 0.432 326 K N -0.818 119.640 120.400 0.096 0.000 2.057 326 K HA -0.205 4.088 4.320 -0.044 0.000 0.206 326 K C 2.183 178.842 176.600 0.099 0.000 1.050 326 K CA 1.490 57.828 56.287 0.086 0.000 0.935 326 K CB -0.308 32.241 32.500 0.081 0.000 0.715 326 K HN 0.161 nan 8.250 nan 0.000 0.439 327 Y N 1.359 121.673 120.300 0.024 0.000 2.165 327 Y HA -0.342 4.221 4.550 0.021 0.000 0.286 327 Y C 2.299 178.216 175.900 0.028 0.000 1.155 327 Y CA 1.304 59.418 58.100 0.024 0.000 1.164 327 Y CB -0.412 38.060 38.460 0.020 0.000 0.978 327 Y HN 0.065 nan 8.280 nan 0.000 0.513 328 C N 0.331 119.719 119.300 0.147 0.000 2.413 328 C HA -0.216 4.218 4.460 -0.044 0.000 0.277 328 C C 2.734 177.713 174.990 -0.018 0.000 1.228 328 C CA 1.414 60.469 59.018 0.062 0.000 1.731 328 C CB -1.420 26.370 27.740 0.084 0.000 2.042 328 C HN 0.641 nan 8.230 nan 0.000 0.468 329 I N 1.280 121.854 120.570 0.006 0.000 2.151 329 I HA -0.273 3.871 4.170 -0.044 0.000 0.243 329 I C 2.041 178.145 176.117 -0.022 0.000 1.080 329 I CA 2.001 63.306 61.300 0.009 0.000 1.339 329 I CB -0.566 37.451 38.000 0.028 0.000 1.039 329 I HN 0.466 nan 8.210 nan 0.000 0.409 330 N N -0.096 118.558 118.700 -0.077 0.000 2.381 330 N HA -0.131 4.583 4.740 -0.044 0.000 0.182 330 N C 1.742 177.171 175.510 -0.135 0.000 1.025 330 N CA 0.575 53.563 53.050 -0.105 0.000 0.888 330 N CB 0.172 38.584 38.487 -0.126 0.000 0.965 330 N HN 0.173 nan 8.380 nan 0.000 0.438 331 K N 0.376 120.662 120.400 -0.190 0.000 2.099 331 K HA 0.149 4.442 4.320 -0.044 0.000 0.203 331 K C 1.565 178.212 176.600 0.079 0.000 1.047 331 K CA 0.695 56.907 56.287 -0.125 0.000 0.963 331 K CB 0.192 32.544 32.500 -0.247 0.000 0.759 331 K HN 0.214 nan 8.250 nan 0.000 0.451 332 I N -0.572 120.052 120.570 0.090 0.000 4.288 332 I HA 0.071 4.214 4.170 -0.044 0.000 0.331 332 I C 1.572 177.812 176.117 0.205 0.000 1.322 332 I CA 0.200 61.639 61.300 0.232 0.000 1.149 332 I CB 0.370 38.445 38.000 0.126 0.000 1.112 332 I HN 0.077 nan 8.210 nan 0.000 0.403 333 G N 1.118 109.973 108.800 0.092 0.000 2.469 333 G HA2 -0.275 3.658 3.960 -0.044 0.000 0.220 333 G HA3 -0.275 3.658 3.960 -0.044 0.000 0.220 333 G C 1.637 176.620 174.900 0.139 0.000 1.136 333 G CA 0.638 45.796 45.100 0.097 0.000 0.759 333 G HN 0.318 nan 8.290 nan 0.000 0.562 334 R N -0.999 119.456 120.500 -0.075 0.000 2.189 334 R HA -0.024 4.289 4.340 -0.044 0.000 0.223 334 R C 1.527 177.670 176.300 -0.261 0.000 1.092 334 R CA 0.993 56.938 56.100 -0.259 0.000 0.989 334 R CB -0.185 29.596 30.300 -0.865 0.000 0.876 334 R HN 0.605 nan 8.270 nan 0.000 0.457 335 Y N -1.051 119.344 120.300 0.159 0.000 2.458 335 Y HA 0.365 4.886 4.550 -0.048 0.000 0.256 335 Y C 0.609 176.530 175.900 0.035 0.000 1.159 335 Y CA -0.580 57.566 58.100 0.077 0.000 1.261 335 Y CB 0.660 39.135 38.460 0.025 0.000 1.119 335 Y HN -0.068 nan 8.280 nan 0.000 0.524 336 A N 0.167 123.060 122.820 0.121 0.000 2.317 336 A HA 0.339 4.632 4.320 -0.044 0.000 0.327 336 A C 0.272 177.831 177.584 -0.042 0.000 1.178 336 A CA -0.578 51.463 52.037 0.007 0.000 0.817 336 A CB 0.679 19.655 19.000 -0.039 0.000 1.189 336 A HN 0.221 nan 8.150 nan 0.000 0.489 337 D N -0.115 120.232 120.400 -0.089 0.000 2.213 337 D HA 0.078 4.691 4.640 -0.044 0.000 0.205 337 D C -0.058 176.205 176.300 -0.061 0.000 0.961 337 D CA 1.952 55.903 54.000 -0.082 0.000 0.853 337 D CB 0.057 40.831 40.800 -0.043 0.000 0.967 337 D HN 0.677 nan 8.370 nan 0.000 0.496 338 Y N -1.341 118.856 120.300 -0.171 0.000 2.638 338 Y HA 0.538 5.061 4.550 -0.045 0.000 0.335 338 Y C -1.660 174.106 175.900 -0.222 0.000 1.155 338 Y CA -1.488 56.417 58.100 -0.325 0.000 1.046 338 Y CB 1.044 39.126 38.460 -0.629 0.000 1.303 338 Y HN -0.361 nan 8.280 nan 0.000 0.460 339 I N 2.732 123.294 120.570 -0.012 0.000 2.418 339 I HA 0.617 4.761 4.170 -0.044 0.000 0.287 339 I C -0.498 175.701 176.117 0.136 0.000 1.008 339 I CA -1.053 60.257 61.300 0.017 0.000 1.104 339 I CB 1.221 39.217 38.000 -0.007 0.000 1.264 339 I HN 0.923 nan 8.210 nan 0.000 0.438 340 A N 7.930 130.883 122.820 0.223 0.000 2.260 340 A HA 0.694 4.987 4.320 -0.044 0.000 0.314 340 A C -0.176 177.507 177.584 0.165 0.000 1.257 340 A CA -0.471 51.736 52.037 0.283 0.000 0.871 340 A CB 0.241 19.480 19.000 0.399 0.000 1.166 340 A HN 0.645 nan 8.150 nan 0.000 0.522 341 I N 3.018 123.679 120.570 0.152 0.000 2.363 341 I HA 0.077 4.220 4.170 -0.044 0.000 0.292 341 I C 0.331 176.521 176.117 0.121 0.000 1.075 341 I CA -0.278 61.088 61.300 0.109 0.000 1.333 341 I CB 0.550 38.610 38.000 0.101 0.000 1.415 341 I HN 0.585 nan 8.210 nan 0.000 0.502 342 N N 7.085 125.847 118.700 0.102 0.000 2.469 342 N HA 0.174 4.888 4.740 -0.044 0.000 0.239 342 N C 0.154 175.767 175.510 0.173 0.000 1.053 342 N CA -0.338 52.799 53.050 0.145 0.000 0.937 342 N CB 1.252 39.823 38.487 0.140 0.000 1.163 342 N HN 0.455 nan 8.380 nan 0.000 0.509 343 V N 1.080 121.089 119.914 0.159 0.000 3.085 343 V HA 0.302 4.395 4.120 -0.044 0.000 0.345 343 V C 0.801 176.978 176.094 0.137 0.000 1.397 343 V CA 0.261 62.648 62.300 0.145 0.000 1.165 343 V CB -0.448 31.444 31.823 0.114 0.000 1.153 343 V HN 0.566 nan 8.190 nan 0.000 0.495 344 S N -1.742 114.051 115.700 0.155 0.000 2.787 344 S HA 0.237 4.680 4.470 -0.044 0.000 0.255 344 S C 0.802 175.459 174.600 0.094 0.000 1.051 344 S CA 0.456 58.730 58.200 0.123 0.000 1.124 344 S CB 0.199 63.481 63.200 0.136 0.000 1.104 344 S HN 0.592 nan 8.310 nan 0.000 0.623 345 S N 4.111 119.875 115.700 0.107 0.000 2.546 345 S HA 0.238 4.682 4.470 -0.044 0.000 0.290 345 S C -2.090 172.458 174.600 -0.087 0.000 1.290 345 S CA -0.610 57.575 58.200 -0.025 0.000 1.069 345 S CB 0.594 63.647 63.200 -0.245 0.000 0.846 345 S HN 0.298 nan 8.310 nan 0.000 0.495 346 P HA 0.332 nan 4.420 nan 0.000 0.248 346 P C -0.523 176.699 177.300 -0.131 0.000 1.708 346 P CA -0.279 62.769 63.100 -0.087 0.000 1.062 346 P CB -0.093 31.575 31.700 -0.053 0.000 1.562 347 N N -0.630 117.937 118.700 -0.221 0.000 2.143 347 N HA 0.050 4.764 4.740 -0.044 0.000 0.222 347 N C 0.118 175.466 175.510 -0.270 0.000 1.264 347 N CA 0.334 53.242 53.050 -0.235 0.000 0.897 347 N CB 0.957 39.297 38.487 -0.245 0.000 1.092 347 N HN 0.185 nan 8.380 nan 0.000 0.516 348 T N 0.076 114.443 114.554 -0.311 0.000 2.791 348 T HA 0.450 4.773 4.350 -0.044 0.000 0.288 348 T C -3.074 171.570 174.700 -0.093 0.000 0.999 348 T CA -2.003 59.981 62.100 -0.193 0.000 0.952 348 T CB 2.509 71.267 68.868 -0.183 0.000 0.938 348 T HN -0.184 nan 8.240 nan 0.000 0.444 349 P HA 0.226 nan 4.420 nan 0.000 0.271 349 P C 0.954 178.251 177.300 -0.005 0.000 1.216 349 P CA -0.059 63.024 63.100 -0.028 0.000 0.771 349 P CB 1.011 32.697 31.700 -0.024 0.000 0.864 350 G N 2.395 111.199 108.800 0.006 0.000 2.471 350 G HA2 -0.048 3.886 3.960 -0.044 0.000 0.211 350 G HA3 -0.048 3.886 3.960 -0.044 0.000 0.211 350 G C 0.842 175.747 174.900 0.008 0.000 1.194 350 G CA 0.821 45.922 45.100 0.002 0.000 0.816 350 G HN 0.567 nan 8.290 nan 0.000 0.545 351 L N -0.859 120.384 121.223 0.033 0.000 3.888 351 L HA -0.371 3.942 4.340 -0.044 0.000 0.362 351 L C 2.297 179.203 176.870 0.060 0.000 0.963 351 L CA 2.865 57.742 54.840 0.062 0.000 2.926 351 L CB -1.130 40.977 42.059 0.079 0.000 0.851 351 L HN 0.371 nan 8.230 nan 0.000 0.728 352 R N -0.161 120.362 120.500 0.040 0.000 2.193 352 R HA -0.075 4.239 4.340 -0.044 0.000 0.229 352 R C 1.154 177.479 176.300 0.041 0.000 1.110 352 R CA 1.316 57.441 56.100 0.042 0.000 0.988 352 R CB -0.545 29.768 30.300 0.022 0.000 0.871 352 R HN 0.573 nan 8.270 nan 0.000 0.458 353 D N 0.936 121.356 120.400 0.034 0.000 2.312 353 D HA -0.073 4.541 4.640 -0.044 0.000 0.211 353 D C 0.915 177.239 176.300 0.039 0.000 0.964 353 D CA 0.791 54.809 54.000 0.031 0.000 0.877 353 D CB -0.260 40.554 40.800 0.023 0.000 0.924 353 D HN 0.316 nan 8.370 nan 0.000 0.515 354 N N 0.505 119.235 118.700 0.050 0.000 2.573 354 N HA -0.084 4.630 4.740 -0.044 0.000 0.187 354 N C 1.326 176.872 175.510 0.060 0.000 1.107 354 N CA 0.349 53.433 53.050 0.056 0.000 0.918 354 N CB 0.087 38.614 38.487 0.067 0.000 0.966 354 N HN 0.252 nan 8.380 nan 0.000 0.448 355 Q N 0.233 120.070 119.800 0.062 0.000 2.472 355 Q HA -0.003 4.311 4.340 -0.044 0.000 0.208 355 Q C 0.092 176.126 176.000 0.055 0.000 0.958 355 Q CA 0.240 56.084 55.803 0.068 0.000 0.932 355 Q CB 0.244 29.031 28.738 0.080 0.000 1.007 355 Q HN 0.340 nan 8.270 nan 0.000 0.508 356 E N 0.582 120.808 120.200 0.043 0.000 2.452 356 E HA -0.035 4.288 4.350 -0.044 0.000 0.261 356 E C 0.514 177.135 176.600 0.034 0.000 0.987 356 E CA 0.282 56.702 56.400 0.033 0.000 0.926 356 E CB 0.967 30.682 29.700 0.026 0.000 0.934 356 E HN 0.238 nan 8.360 nan 0.000 0.452 357 A N 4.860 127.697 122.820 0.029 0.000 1.917 357 A HA -0.197 4.096 4.320 -0.044 0.000 0.219 357 A C 1.988 179.588 177.584 0.028 0.000 1.182 357 A CA 2.127 54.181 52.037 0.028 0.000 0.633 357 A CB -0.980 18.032 19.000 0.020 0.000 0.819 357 A HN 0.774 nan 8.150 nan 0.000 0.448 358 G N -0.570 108.244 108.800 0.024 0.000 2.421 358 G HA2 -0.218 3.716 3.960 -0.044 0.000 0.216 358 G HA3 -0.218 3.716 3.960 -0.044 0.000 0.216 358 G C 1.702 176.618 174.900 0.028 0.000 1.171 358 G CA 1.093 46.207 45.100 0.023 0.000 0.775 358 G HN 0.584 nan 8.290 nan 0.000 0.543 359 K N -0.487 119.931 120.400 0.031 0.000 2.057 359 K HA 0.041 4.334 4.320 -0.044 0.000 0.206 359 K C 2.377 179.002 176.600 0.041 0.000 1.050 359 K CA 0.774 57.082 56.287 0.035 0.000 0.935 359 K CB -0.341 32.181 32.500 0.036 0.000 0.715 359 K HN 0.218 nan 8.250 nan 0.000 0.439 360 L N 2.282 123.531 121.223 0.045 0.000 1.990 360 L HA -0.239 4.074 4.340 -0.044 0.000 0.213 360 L C 2.297 179.195 176.870 0.047 0.000 1.072 360 L CA 1.875 56.745 54.840 0.051 0.000 0.755 360 L CB -0.470 41.623 42.059 0.055 0.000 0.889 360 L HN 0.063 nan 8.230 nan 0.000 0.432 361 K N -0.630 119.794 120.400 0.040 0.000 2.020 361 K HA -0.300 3.993 4.320 -0.044 0.000 0.212 361 K C 2.108 178.729 176.600 0.036 0.000 1.050 361 K CA 2.053 58.361 56.287 0.036 0.000 0.929 361 K CB -0.355 32.163 32.500 0.030 0.000 0.714 361 K HN 0.458 nan 8.250 nan 0.000 0.443 362 N N 0.576 119.296 118.700 0.034 0.000 2.104 362 N HA -0.159 4.554 4.740 -0.044 0.000 0.190 362 N C 1.672 177.205 175.510 0.039 0.000 1.024 362 N CA 1.610 54.681 53.050 0.034 0.000 0.853 362 N CB -0.106 38.401 38.487 0.032 0.000 1.008 362 N HN 0.278 nan 8.380 nan 0.000 0.424 363 I N 0.089 120.685 120.570 0.043 0.000 2.179 363 I HA -0.237 3.906 4.170 -0.044 0.000 0.242 363 I C 1.990 178.136 176.117 0.050 0.000 1.088 363 I CA 0.938 62.267 61.300 0.049 0.000 1.357 363 I CB -0.236 37.797 38.000 0.055 0.000 1.051 363 I HN 0.193 nan 8.210 nan 0.000 0.409 364 I N 0.366 120.966 120.570 0.050 0.000 2.163 364 I HA -0.326 3.817 4.170 -0.044 0.000 0.243 364 I C 2.436 178.579 176.117 0.043 0.000 1.085 364 I CA 1.555 62.885 61.300 0.051 0.000 1.347 364 I CB -0.372 37.659 38.000 0.052 0.000 1.044 364 I HN 0.208 nan 8.210 nan 0.000 0.408 365 L N -0.112 121.134 121.223 0.039 0.000 2.046 365 L HA -0.186 4.128 4.340 -0.044 0.000 0.208 365 L C 2.696 179.587 176.870 0.035 0.000 1.077 365 L CA 1.265 56.126 54.840 0.034 0.000 0.747 365 L CB -0.528 41.549 42.059 0.031 0.000 0.896 365 L HN 0.204 nan 8.230 nan 0.000 0.432 366 S N -0.574 115.148 115.700 0.037 0.000 2.368 366 S HA -0.145 4.299 4.470 -0.044 0.000 0.225 366 S C 2.040 176.665 174.600 0.040 0.000 1.030 366 S CA 1.100 59.323 58.200 0.038 0.000 0.999 366 S CB -0.288 62.936 63.200 0.041 0.000 0.844 366 S HN 0.146 nan 8.310 nan 0.000 0.459 367 V N 2.422 122.361 119.914 0.042 0.000 2.233 367 V HA -0.237 3.856 4.120 -0.044 0.000 0.247 367 V C 2.348 178.464 176.094 0.036 0.000 1.050 367 V CA 1.757 64.082 62.300 0.041 0.000 1.010 367 V CB -0.601 31.249 31.823 0.044 0.000 0.637 367 V HN 0.455 nan 8.190 nan 0.000 0.444 368 K N -0.336 120.084 120.400 0.034 0.000 2.074 368 K HA -0.281 4.012 4.320 -0.044 0.000 0.209 368 K C 2.213 178.833 176.600 0.033 0.000 1.048 368 K CA 1.978 58.282 56.287 0.028 0.000 0.926 368 K CB -0.256 32.260 32.500 0.027 0.000 0.713 368 K HN 0.570 nan 8.250 nan 0.000 0.444 369 E N 0.929 121.150 120.200 0.035 0.000 2.051 369 E HA -0.197 4.127 4.350 -0.044 0.000 0.192 369 E C 1.889 178.513 176.600 0.041 0.000 0.991 369 E CA 1.006 57.427 56.400 0.036 0.000 0.799 369 E CB 0.237 29.957 29.700 0.033 0.000 0.748 369 E HN 0.186 nan 8.360 nan 0.000 0.449 370 E N 0.470 120.695 120.200 0.041 0.000 2.153 370 E HA -0.165 4.159 4.350 -0.044 0.000 0.194 370 E C 2.191 178.824 176.600 0.055 0.000 0.988 370 E CA 0.696 57.121 56.400 0.042 0.000 0.811 370 E CB -0.147 29.577 29.700 0.039 0.000 0.746 370 E HN 0.448 nan 8.360 nan 0.000 0.466 371 I N 1.533 122.141 120.570 0.064 0.000 2.142 371 I HA -0.267 3.877 4.170 -0.044 0.000 0.240 371 I C 1.862 178.061 176.117 0.137 0.000 1.078 371 I CA 1.163 62.524 61.300 0.101 0.000 1.343 371 I CB -0.283 37.752 38.000 0.059 0.000 1.046 371 I HN -0.048 nan 8.210 nan 0.000 0.405 372 D N 0.987 121.442 120.400 0.092 0.000 2.158 372 D HA -0.189 4.425 4.640 -0.044 0.000 0.197 372 D C 1.746 178.098 176.300 0.088 0.000 0.995 372 D CA 1.233 55.289 54.000 0.093 0.000 0.846 372 D CB -0.531 40.304 40.800 0.059 0.000 0.941 372 D HN 0.326 nan 8.370 nan 0.000 0.456 373 N N 0.221 118.959 118.700 0.064 0.000 2.494 373 N HA -0.001 4.712 4.740 -0.044 0.000 0.182 373 N C 1.989 177.514 175.510 0.025 0.000 1.076 373 N CA 0.013 53.086 53.050 0.039 0.000 0.908 373 N CB -0.047 38.457 38.487 0.027 0.000 0.967 373 N HN 0.287 nan 8.380 nan 0.000 0.449 374 L N 0.838 122.088 121.223 0.045 0.000 2.012 374 L HA -0.183 4.131 4.340 -0.044 0.000 0.210 374 L C 2.226 179.050 176.870 -0.078 0.000 1.073 374 L CA 1.361 56.190 54.840 -0.018 0.000 0.748 374 L CB -0.371 41.711 42.059 0.038 0.000 0.891 374 L HN 0.159 nan 8.230 nan 0.000 0.431 375 E N 0.043 120.256 120.200 0.021 0.000 2.333 375 E HA -0.193 4.131 4.350 -0.044 0.000 0.198 375 E C 1.985 178.579 176.600 -0.011 0.000 1.007 375 E CA 0.917 57.325 56.400 0.014 0.000 0.845 375 E CB 0.231 30.029 29.700 0.163 0.000 0.766 375 E HN 0.358 nan 8.360 nan 0.000 0.507 376 K N -0.610 119.786 120.400 -0.006 0.000 2.242 376 K HA 0.055 4.349 4.320 -0.044 0.000 0.200 376 K C 1.637 178.223 176.600 -0.023 0.000 1.050 376 K CA 0.937 57.221 56.287 -0.005 0.000 0.981 376 K CB 0.113 32.618 32.500 0.008 0.000 0.795 376 K HN 0.130 nan 8.250 nan 0.000 0.477 377 N N 1.686 120.364 118.700 -0.037 0.000 2.142 377 N HA -0.123 4.591 4.740 -0.044 0.000 0.186 377 N C 0.493 175.972 175.510 -0.051 0.000 1.023 377 N CA 0.702 53.727 53.050 -0.041 0.000 0.852 377 N CB -0.221 38.238 38.487 -0.047 0.000 0.998 377 N HN 0.261 nan 8.380 nan 0.000 0.424 378 N N 1.895 120.551 118.700 -0.074 0.000 2.503 378 N HA 0.016 4.729 4.740 -0.044 0.000 0.267 378 N C 0.734 176.203 175.510 -0.068 0.000 1.214 378 N CA -0.142 52.858 53.050 -0.085 0.000 0.959 378 N CB 1.442 39.851 38.487 -0.130 0.000 1.142 378 N HN 0.288 nan 8.380 nan 0.000 0.455 379 I N -3.244 117.285 120.570 -0.068 0.000 3.603 379 I HA 0.131 4.275 4.170 -0.044 0.000 0.297 379 I C 0.430 176.508 176.117 -0.065 0.000 1.269 379 I CA -0.063 61.201 61.300 -0.060 0.000 1.361 379 I CB 0.068 38.033 38.000 -0.059 0.000 1.063 379 I HN 0.220 nan 8.210 nan 0.000 0.448 380 M N 1.502 121.057 119.600 -0.075 0.000 2.227 380 M HA 0.265 4.719 4.480 -0.044 0.000 0.316 380 M C 0.115 176.409 176.300 -0.010 0.000 1.144 380 M CA -0.146 55.114 55.300 -0.066 0.000 1.121 380 M CB -0.024 32.533 32.600 -0.073 0.000 1.440 380 M HN 0.093 nan 8.290 nan 0.000 0.473 381 N N 1.175 119.908 118.700 0.056 0.000 2.415 381 N HA -0.026 4.687 4.740 -0.044 0.000 0.248 381 N C 0.292 175.882 175.510 0.134 0.000 1.271 381 N CA 0.041 53.163 53.050 0.120 0.000 0.913 381 N CB 0.657 39.276 38.487 0.220 0.000 1.129 381 N HN 0.466 nan 8.380 nan 0.000 0.444 382 D N 0.493 120.960 120.400 0.113 0.000 2.182 382 D HA -0.129 4.485 4.640 -0.044 0.000 0.201 382 D C 0.680 177.051 176.300 0.118 0.000 0.986 382 D CA 1.113 55.196 54.000 0.138 0.000 0.847 382 D CB -0.002 40.923 40.800 0.209 0.000 0.942 382 D HN 0.604 nan 8.370 nan 0.000 0.467 415 L N 0.065 121.222 121.223 -0.110 0.000 2.027 415 L HA 0.113 4.426 4.340 -0.044 0.000 0.206 415 L C 0.239 176.765 176.870 -0.574 0.000 1.074 415 L CA 2.044 56.614 54.840 -0.450 0.000 0.745 415 L CB -0.203 41.409 42.059 -0.744 0.000 0.898 415 L HN 0.141 nan 8.230 nan 0.000 0.433 416 W N -0.349 120.942 121.300 -0.016 0.000 2.317 416 W HA 0.220 4.852 4.660 -0.047 0.000 0.327 416 W C -0.282 176.287 176.519 0.084 0.000 1.036 416 W CA -0.788 56.545 57.345 -0.020 0.000 1.419 416 W CB 0.288 29.730 29.460 -0.030 0.000 1.253 416 W HN -0.069 nan 8.180 nan 0.000 0.392 417 F N 7.061 127.048 119.950 0.062 0.000 2.640 417 F HA 0.195 4.695 4.527 -0.045 0.000 0.331 417 F C -0.007 175.899 175.800 0.177 0.000 1.200 417 F CA -1.367 56.695 58.000 0.103 0.000 1.278 417 F CB -1.160 37.939 39.000 0.165 0.000 1.571 417 F HN 0.343 nan 8.300 nan 0.000 0.576 418 N N -1.333 117.493 118.700 0.210 0.000 3.455 418 N HA 0.327 5.040 4.740 -0.044 0.000 0.358 418 N C 0.510 176.059 175.510 0.065 0.000 1.580 418 N CA -0.271 52.833 53.050 0.089 0.000 0.692 418 N CB 0.200 38.748 38.487 0.102 0.000 1.978 418 N HN -0.143 nan 8.380 nan 0.000 0.651 419 T N -0.847 113.731 114.554 0.040 0.000 2.939 419 T HA -0.001 4.323 4.350 -0.044 0.000 0.254 419 T C 1.494 176.193 174.700 -0.002 0.000 1.041 419 T CA 2.006 64.121 62.100 0.025 0.000 1.142 419 T CB -0.668 68.217 68.868 0.028 0.000 0.874 419 T HN 0.801 nan 8.240 nan 0.000 0.452 420 T N -0.066 114.468 114.554 -0.033 0.000 3.055 420 T HA 0.052 4.375 4.350 -0.044 0.000 0.265 420 T C 0.884 175.555 174.700 -0.049 0.000 1.111 420 T CA 0.394 62.456 62.100 -0.064 0.000 1.118 420 T CB -0.216 68.586 68.868 -0.109 0.000 0.909 420 T HN 0.148 nan 8.240 nan 0.000 0.501 421 K N 0.745 121.146 120.400 0.002 0.000 3.209 421 K HA -0.130 4.164 4.320 -0.044 0.000 0.289 421 K C -0.346 176.253 176.600 -0.000 0.000 1.191 421 K CA 1.032 57.360 56.287 0.069 0.000 0.851 421 K CB -1.822 30.704 32.500 0.044 0.000 1.242 421 K HN 0.647 nan 8.250 nan 0.000 0.480 422 K N 0.697 120.933 120.400 -0.275 0.000 2.466 422 K HA 0.330 4.624 4.320 -0.044 0.000 0.260 422 K C 0.039 175.849 176.600 -1.318 0.000 1.011 422 K CA -1.218 54.681 56.287 -0.647 0.000 0.871 422 K CB 1.787 34.080 32.500 -0.345 0.000 1.404 422 K HN 0.103 nan 8.250 nan 0.000 0.450 423 K N 1.567 121.068 120.400 -1.498 0.000 2.485 423 K HA 0.109 4.403 4.320 -0.044 0.000 0.277 423 K C -2.243 173.897 176.600 -0.767 0.000 0.990 423 K CA -0.930 54.403 56.287 -1.591 0.000 0.994 423 K CB -0.149 31.895 32.500 -0.759 0.000 0.906 423 K HN 0.193 nan 8.250 nan 0.000 0.488 424 P HA -0.004 nan 4.420 nan 0.000 0.268 424 P C 0.031 177.195 177.300 -0.226 0.000 1.205 424 P CA -0.068 62.865 63.100 -0.277 0.000 0.771 424 P CB 0.540 32.146 31.700 -0.156 0.000 0.858 425 L N 2.042 123.138 121.223 -0.212 0.000 2.476 425 L HA 0.184 4.498 4.340 -0.044 0.000 0.264 425 L C 0.459 177.138 176.870 -0.318 0.000 1.224 425 L CA -0.354 54.339 54.840 -0.244 0.000 0.821 425 L CB 0.201 42.095 42.059 -0.276 0.000 1.101 425 L HN 0.139 nan 8.230 nan 0.000 0.488 426 V N 1.611 121.392 119.914 -0.221 0.000 2.409 426 V HA 0.433 4.527 4.120 -0.044 0.000 0.291 426 V C -0.438 175.697 176.094 0.069 0.000 1.020 426 V CA -0.458 61.773 62.300 -0.115 0.000 0.848 426 V CB 1.300 33.120 31.823 -0.005 0.000 0.990 426 V HN 0.331 nan 8.190 nan 0.000 0.430 427 F N 3.293 123.271 119.950 0.046 0.000 2.575 427 F HA 0.780 5.281 4.527 -0.044 0.000 0.330 427 F C 0.075 175.901 175.800 0.042 0.000 1.056 427 F CA -1.639 56.363 58.000 0.004 0.000 0.964 427 F CB 1.924 40.889 39.000 -0.058 0.000 1.258 427 F HN 0.270 nan 8.300 nan 0.000 0.484 428 V N 1.874 121.930 119.914 0.236 0.000 2.588 428 V HA 0.500 4.593 4.120 -0.044 0.000 0.304 428 V C -1.046 175.120 176.094 0.120 0.000 1.042 428 V CA -0.802 61.591 62.300 0.155 0.000 0.877 428 V CB 1.727 33.617 31.823 0.112 0.000 0.996 428 V HN 0.762 nan 8.190 nan 0.000 0.425 429 K N 6.452 126.932 120.400 0.133 0.000 2.211 429 K HA 0.633 4.926 4.320 -0.044 0.000 0.275 429 K C -1.145 175.526 176.600 0.119 0.000 1.024 429 K CA -0.551 55.804 56.287 0.112 0.000 0.887 429 K CB 1.041 33.625 32.500 0.141 0.000 1.084 429 K HN 0.758 nan 8.250 nan 0.000 0.463 430 L N 3.231 124.521 121.223 0.112 0.000 2.334 430 L HA 0.545 4.859 4.340 -0.044 0.000 0.275 430 L C 0.175 177.198 176.870 0.255 0.000 1.036 430 L CA -1.063 53.889 54.840 0.187 0.000 0.807 430 L CB 1.747 43.934 42.059 0.214 0.000 1.231 430 L HN 0.712 nan 8.230 nan 0.000 0.438 431 A N 3.298 126.259 122.820 0.235 0.000 2.316 431 A HA 0.536 4.830 4.320 -0.044 0.000 0.284 431 A C -1.783 175.918 177.584 0.195 0.000 1.115 431 A CA -1.240 50.906 52.037 0.182 0.000 0.812 431 A CB 0.245 19.300 19.000 0.093 0.000 1.064 431 A HN 0.623 nan 8.150 nan 0.000 0.489 432 P HA 0.028 nan 4.420 nan 0.000 0.245 432 P C -0.418 176.702 177.300 -0.300 0.000 1.206 432 P CA 0.488 63.449 63.100 -0.231 0.000 0.781 432 P CB 0.157 31.841 31.700 -0.027 0.000 0.994 433 D N 1.221 121.542 120.400 -0.131 0.000 2.713 433 D HA 0.254 4.867 4.640 -0.044 0.000 0.229 433 D C 0.241 176.481 176.300 -0.100 0.000 1.136 433 D CA 0.385 54.323 54.000 -0.102 0.000 1.010 433 D CB 0.072 40.844 40.800 -0.047 0.000 1.084 433 D HN 0.241 nan 8.370 nan 0.000 0.495 434 L N 0.517 121.643 121.223 -0.162 0.000 2.393 434 L HA 0.287 4.601 4.340 -0.044 0.000 0.260 434 L C 0.337 177.143 176.870 -0.106 0.000 1.002 434 L CA -0.990 53.782 54.840 -0.112 0.000 0.818 434 L CB 2.540 44.544 42.059 -0.092 0.000 1.369 434 L HN -0.016 nan 8.230 nan 0.000 0.412 435 N N 0.833 119.500 118.700 -0.055 0.000 2.467 435 N HA 0.055 4.769 4.740 -0.044 0.000 0.262 435 N C 0.588 176.082 175.510 -0.027 0.000 1.234 435 N CA -0.124 52.903 53.050 -0.039 0.000 0.952 435 N CB 1.342 39.813 38.487 -0.027 0.000 1.158 435 N HN 0.588 nan 8.380 nan 0.000 0.463 436 Q N 0.855 120.647 119.800 -0.012 0.000 2.135 436 Q HA -0.178 4.136 4.340 -0.044 0.000 0.204 436 Q C 1.235 177.196 176.000 -0.066 0.000 0.981 436 Q CA 1.281 57.088 55.803 0.006 0.000 0.856 436 Q CB -0.061 28.698 28.738 0.035 0.000 0.902 436 Q HN 0.664 nan 8.270 nan 0.000 0.425 437 E N 1.056 121.219 120.200 -0.061 0.000 2.072 437 E HA -0.169 4.154 4.350 -0.044 0.000 0.191 437 E C 1.904 178.463 176.600 -0.068 0.000 0.985 437 E CA 0.929 57.281 56.400 -0.080 0.000 0.801 437 E CB 0.168 29.838 29.700 -0.050 0.000 0.750 437 E HN 0.433 nan 8.360 nan 0.000 0.452 438 Q N 0.405 120.185 119.800 -0.033 0.000 2.045 438 Q HA -0.196 4.117 4.340 -0.044 0.000 0.206 438 Q C 2.340 178.348 176.000 0.014 0.000 0.991 438 Q CA 1.653 57.453 55.803 -0.006 0.000 0.851 438 Q CB -0.217 28.523 28.738 0.004 0.000 0.911 438 Q HN 0.215 nan 8.270 nan 0.000 0.418 439 K N 0.938 121.360 120.400 0.036 0.000 2.044 439 K HA -0.193 4.100 4.320 -0.044 0.000 0.210 439 K C 2.076 178.696 176.600 0.033 0.000 1.049 439 K CA 1.521 57.889 56.287 0.136 0.000 0.927 439 K CB -0.112 32.554 32.500 0.276 0.000 0.713 439 K HN 0.113 nan 8.250 nan 0.000 0.443 440 K N 0.640 120.908 120.400 -0.221 0.000 2.148 440 K HA -0.169 4.125 4.320 -0.044 0.000 0.204 440 K C 2.114 178.639 176.600 -0.125 0.000 1.050 440 K CA 1.212 57.279 56.287 -0.366 0.000 0.942 440 K CB 0.020 32.203 32.500 -0.529 0.000 0.724 440 K HN 0.198 nan 8.250 nan 0.000 0.446 441 E N 0.930 121.086 120.200 -0.073 0.000 2.107 441 E HA -0.094 4.230 4.350 -0.044 0.000 0.191 441 E C 1.825 178.432 176.600 0.011 0.000 0.982 441 E CA 0.649 57.034 56.400 -0.026 0.000 0.809 441 E CB 0.107 29.796 29.700 -0.020 0.000 0.756 441 E HN 0.195 nan 8.360 nan 0.000 0.459 442 I N 0.663 121.256 120.570 0.038 0.000 2.252 442 I HA -0.244 3.900 4.170 -0.044 0.000 0.245 442 I C 2.455 178.612 176.117 0.066 0.000 1.102 442 I CA 0.888 62.227 61.300 0.065 0.000 1.385 442 I CB -0.290 37.772 38.000 0.103 0.000 1.064 442 I HN 0.167 nan 8.210 nan 0.000 0.414 443 A N 0.569 123.438 122.820 0.082 0.000 1.903 443 A HA -0.337 3.956 4.320 -0.044 0.000 0.219 443 A C 1.992 179.607 177.584 0.053 0.000 1.191 443 A CA 2.527 54.618 52.037 0.089 0.000 0.638 443 A CB -0.825 18.265 19.000 0.150 0.000 0.823 443 A HN 0.364 nan 8.150 nan 0.000 0.451 444 D N -0.682 119.737 120.400 0.031 0.000 2.092 444 D HA -0.115 4.499 4.640 -0.044 0.000 0.193 444 D C 1.973 178.287 176.300 0.023 0.000 0.994 444 D CA 1.508 55.520 54.000 0.019 0.000 0.828 444 D CB -0.389 40.414 40.800 0.005 0.000 0.963 444 D HN 0.169 nan 8.370 nan 0.000 0.450 445 V N 0.688 120.618 119.914 0.027 0.000 2.626 445 V HA -0.175 3.918 4.120 -0.044 0.000 0.252 445 V C 2.466 178.580 176.094 0.033 0.000 1.067 445 V CA 0.881 63.199 62.300 0.029 0.000 1.081 445 V CB -0.287 31.556 31.823 0.033 0.000 0.686 445 V HN 0.237 nan 8.190 nan 0.000 0.468 446 L N -0.955 120.290 121.223 0.037 0.000 2.027 446 L HA -0.164 4.150 4.340 -0.044 0.000 0.206 446 L C 2.382 179.269 176.870 0.029 0.000 1.074 446 L CA 1.512 56.374 54.840 0.036 0.000 0.745 446 L CB -0.593 41.487 42.059 0.035 0.000 0.898 446 L HN 0.287 nan 8.230 nan 0.000 0.433 447 L N -0.367 120.870 121.223 0.024 0.000 2.017 447 L HA -0.211 4.103 4.340 -0.044 0.000 0.208 447 L C 2.543 179.423 176.870 0.016 0.000 1.073 447 L CA 1.370 56.220 54.840 0.016 0.000 0.745 447 L CB -0.592 41.475 42.059 0.013 0.000 0.894 447 L HN 0.263 nan 8.230 nan 0.000 0.432 448 E N -0.171 120.040 120.200 0.018 0.000 2.058 448 E HA -0.221 4.103 4.350 -0.044 0.000 0.194 448 E C 2.073 178.685 176.600 0.020 0.000 0.997 448 E CA 2.008 58.419 56.400 0.018 0.000 0.801 448 E CB -0.162 29.549 29.700 0.018 0.000 0.746 448 E HN 0.599 nan 8.360 nan 0.000 0.450 449 T N -1.688 112.881 114.554 0.025 0.000 3.088 449 T HA -0.071 4.253 4.350 -0.044 0.000 0.259 449 T C 0.747 175.464 174.700 0.028 0.000 1.122 449 T CA 0.497 62.614 62.100 0.028 0.000 1.095 449 T CB -0.218 68.671 68.868 0.034 0.000 0.930 449 T HN 0.318 nan 8.240 nan 0.000 0.508 450 N N 0.243 118.959 118.700 0.026 0.000 2.746 450 N HA -0.163 4.550 4.740 -0.044 0.000 0.250 450 N C -0.566 174.965 175.510 0.034 0.000 1.055 450 N CA -0.106 52.959 53.050 0.024 0.000 0.699 450 N CB -1.408 37.091 38.487 0.020 0.000 0.919 450 N HN 0.677 nan 8.380 nan 0.000 0.548 451 I N 0.677 121.273 120.570 0.044 0.000 2.634 451 I HA -0.004 4.140 4.170 -0.044 0.000 0.284 451 I C 1.416 177.582 176.117 0.082 0.000 1.124 451 I CA -0.138 61.203 61.300 0.068 0.000 1.417 451 I CB 0.590 38.637 38.000 0.078 0.000 1.396 451 I HN 0.211 nan 8.210 nan 0.000 0.571 452 D N 5.375 125.854 120.400 0.132 0.000 2.219 452 D HA 0.066 4.680 4.640 -0.044 0.000 0.205 452 D C 0.532 176.957 176.300 0.209 0.000 0.970 452 D CA 0.863 54.969 54.000 0.177 0.000 0.851 452 D CB 0.217 41.131 40.800 0.189 0.000 0.943 452 D HN 0.703 nan 8.370 nan 0.000 0.488 453 G N -0.033 108.899 108.800 0.220 0.000 2.523 453 G HA2 0.494 4.427 3.960 -0.044 0.000 0.291 453 G HA3 0.494 4.427 3.960 -0.044 0.000 0.291 453 G C -1.433 173.340 174.900 -0.212 0.000 1.450 453 G CA -0.773 44.206 45.100 -0.201 0.000 0.790 453 G HN 0.025 nan 8.290 nan 0.000 0.496 454 M N -0.102 119.305 119.600 -0.322 0.000 2.395 454 M HA 0.745 5.199 4.480 -0.044 0.000 0.307 454 M C -1.532 174.595 176.300 -0.287 0.000 1.091 454 M CA -0.880 54.288 55.300 -0.221 0.000 0.919 454 M CB 2.282 34.795 32.600 -0.146 0.000 1.662 454 M HN 0.279 nan 8.290 nan 0.000 0.440 455 I N 4.600 125.063 120.570 -0.179 0.000 2.304 455 I HA 0.435 4.579 4.170 -0.044 0.000 0.291 455 I C -0.803 175.248 176.117 -0.111 0.000 1.018 455 I CA -0.319 60.900 61.300 -0.135 0.000 1.260 455 I CB 1.016 39.009 38.000 -0.012 0.000 1.390 455 I HN 0.674 nan 8.210 nan 0.000 0.475 456 I N 6.594 127.071 120.570 -0.156 0.000 2.411 456 I HA 0.407 4.550 4.170 -0.044 0.000 0.284 456 I C -0.109 175.972 176.117 -0.060 0.000 1.012 456 I CA -0.044 61.148 61.300 -0.180 0.000 1.119 456 I CB 1.460 39.220 38.000 -0.399 0.000 1.261 456 I HN 0.660 nan 8.210 nan 0.000 0.448 457 S N 4.344 120.069 115.700 0.041 0.000 2.705 457 S HA 0.519 4.962 4.470 -0.044 0.000 0.280 457 S C -0.818 173.854 174.600 0.119 0.000 1.174 457 S CA -0.922 57.348 58.200 0.117 0.000 0.823 457 S CB 2.115 65.500 63.200 0.309 0.000 1.162 457 S HN 0.472 nan 8.310 nan 0.000 0.487 458 N N 0.650 119.433 118.700 0.138 0.000 2.374 458 N HA 0.408 5.121 4.740 -0.044 0.000 0.284 458 N C 0.057 175.617 175.510 0.083 0.000 1.280 458 N CA 0.411 53.523 53.050 0.104 0.000 0.963 458 N CB 0.833 39.385 38.487 0.108 0.000 1.141 458 N HN 0.933 nan 8.380 nan 0.000 0.565 459 T N -2.300 112.281 114.554 0.045 0.000 2.813 459 T HA 0.214 4.537 4.350 -0.044 0.000 0.297 459 T C 0.476 175.194 174.700 0.031 0.000 1.036 459 T CA -0.381 61.734 62.100 0.026 0.000 1.044 459 T CB 0.698 69.558 68.868 -0.014 0.000 0.993 459 T HN 0.373 nan 8.240 nan 0.000 0.535 460 T N -0.186 114.386 114.554 0.030 0.000 2.912 460 T HA 0.520 4.844 4.350 -0.044 0.000 0.288 460 T C 1.146 175.854 174.700 0.014 0.000 1.030 460 T CA -0.239 61.874 62.100 0.022 0.000 1.020 460 T CB 1.255 70.139 68.868 0.028 0.000 1.056 460 T HN 0.904 nan 8.240 nan 0.000 0.480 461 T N 0.994 115.550 114.554 0.003 0.000 3.054 461 T HA 0.216 4.540 4.350 -0.044 0.000 0.255 461 T C 1.029 175.733 174.700 0.007 0.000 1.035 461 T CA -0.019 62.082 62.100 0.001 0.000 0.941 461 T CB 0.051 68.912 68.868 -0.011 0.000 1.026 461 T HN 0.626 nan 8.240 nan 0.000 0.533 462 Q N 0.793 120.597 119.800 0.007 0.000 2.247 462 Q HA 0.379 4.693 4.340 -0.044 0.000 0.205 462 Q C -0.270 175.740 176.000 0.016 0.000 0.896 462 Q CA 0.038 55.843 55.803 0.004 0.000 0.950 462 Q CB 0.019 28.753 28.738 -0.008 0.000 1.054 462 Q HN 0.618 nan 8.270 nan 0.000 0.482 463 I N 0.441 121.031 120.570 0.033 0.000 2.339 463 I HA 0.138 4.281 4.170 -0.044 0.000 0.290 463 I C 0.632 176.778 176.117 0.049 0.000 0.994 463 I CA -0.156 61.170 61.300 0.045 0.000 1.191 463 I CB 1.251 39.292 38.000 0.069 0.000 1.343 463 I HN 0.170 nan 8.210 nan 0.000 0.458 464 N N 3.157 121.873 118.700 0.027 0.000 2.332 464 N HA -0.045 4.669 4.740 -0.044 0.000 0.190 464 N C 0.319 175.833 175.510 0.006 0.000 1.117 464 N CA 0.128 53.188 53.050 0.018 0.000 0.883 464 N CB 0.610 39.101 38.487 0.005 0.000 1.089 464 N HN 0.676 nan 8.380 nan 0.000 0.480 465 D N 0.935 121.330 120.400 -0.008 0.000 2.358 465 D HA 0.065 4.679 4.640 -0.044 0.000 0.224 465 D C 0.118 176.376 176.300 -0.069 0.000 1.123 465 D CA -0.069 53.911 54.000 -0.034 0.000 0.833 465 D CB -0.223 40.556 40.800 -0.036 0.000 0.946 465 D HN 0.208 nan 8.370 nan 0.000 0.505 466 I N 1.741 122.265 120.570 -0.076 0.000 2.306 466 I HA 0.108 4.252 4.170 -0.044 0.000 0.288 466 I C 1.845 177.867 176.117 -0.160 0.000 1.036 466 I CA -0.725 60.454 61.300 -0.201 0.000 1.221 466 I CB 1.431 39.200 38.000 -0.384 0.000 1.385 466 I HN -0.112 nan 8.210 nan 0.000 0.472 467 K N 3.798 124.107 120.400 -0.152 0.000 2.057 467 K HA -0.153 4.141 4.320 -0.044 0.000 0.207 467 K C 1.682 178.242 176.600 -0.066 0.000 1.049 467 K CA 1.986 58.220 56.287 -0.088 0.000 0.931 467 K CB -0.196 32.255 32.500 -0.081 0.000 0.714 467 K HN 0.606 nan 8.250 nan 0.000 0.440 468 S N 0.146 115.777 115.700 -0.116 0.000 2.507 468 S HA -0.034 4.409 4.470 -0.044 0.000 0.235 468 S C 1.362 176.080 174.600 0.196 0.000 0.988 468 S CA 0.367 58.556 58.200 -0.018 0.000 0.944 468 S CB -0.580 62.596 63.200 -0.039 0.000 0.762 468 S HN 0.431 nan 8.310 nan 0.000 0.526 469 F N 1.078 120.980 119.950 -0.080 0.000 2.653 469 F HA 0.323 4.825 4.527 -0.042 0.000 0.304 469 F C 2.005 177.749 175.800 -0.093 0.000 1.092 469 F CA -0.567 57.377 58.000 -0.093 0.000 1.279 469 F CB 0.186 39.161 39.000 -0.041 0.000 1.044 469 F HN 0.263 nan 8.300 nan 0.000 0.564 470 E N 0.708 120.958 120.200 0.084 0.000 2.106 470 E HA -0.198 4.125 4.350 -0.044 0.000 0.192 470 E C 1.735 178.322 176.600 -0.022 0.000 0.984 470 E CA 0.738 57.150 56.400 0.020 0.000 0.806 470 E CB -0.085 29.614 29.700 -0.001 0.000 0.750 470 E HN 0.200 nan 8.360 nan 0.000 0.458 471 N N 0.766 119.434 118.700 -0.054 0.000 2.137 471 N HA -0.117 4.597 4.740 -0.044 0.000 0.190 471 N C -0.127 175.299 175.510 -0.141 0.000 1.017 471 N CA 1.059 54.043 53.050 -0.109 0.000 0.859 471 N CB 0.211 38.599 38.487 -0.165 0.000 1.002 471 N HN -0.087 nan 8.380 nan 0.000 0.428 472 K N 0.463 120.763 120.400 -0.168 0.000 2.123 472 K HA 0.279 4.572 4.320 -0.044 0.000 0.248 472 K C -0.368 176.159 176.600 -0.123 0.000 0.969 472 K CA -0.528 55.620 56.287 -0.232 0.000 0.882 472 K CB 1.755 33.998 32.500 -0.429 0.000 1.080 472 K HN 0.009 nan 8.250 nan 0.000 0.441 473 K N -0.191 120.157 120.400 -0.086 0.000 2.259 473 K HA 0.588 4.881 4.320 -0.044 0.000 0.252 473 K C -0.184 176.380 176.600 -0.059 0.000 0.936 473 K CA -0.207 56.047 56.287 -0.056 0.000 0.810 473 K CB 1.357 33.836 32.500 -0.036 0.000 1.143 473 K HN 0.774 nan 8.250 nan 0.000 0.427 474 G N 1.201 109.964 108.800 -0.063 0.000 2.280 474 G HA2 0.088 4.022 3.960 -0.044 0.000 0.277 474 G HA3 0.088 4.022 3.960 -0.044 0.000 0.277 474 G C -0.697 174.162 174.900 -0.069 0.000 1.288 474 G CA -0.593 44.465 45.100 -0.071 0.000 1.075 474 G HN 0.811 nan 8.290 nan 0.000 0.480 475 G N -1.068 107.686 108.800 -0.077 0.000 2.377 475 G HA2 0.665 4.599 3.960 -0.044 0.000 0.299 475 G HA3 0.665 4.599 3.960 -0.044 0.000 0.299 475 G C -0.485 174.384 174.900 -0.052 0.000 1.150 475 G CA 0.021 45.088 45.100 -0.056 0.000 0.847 475 G HN 1.249 nan 8.290 nan 0.000 0.501 476 V N 1.561 121.474 119.914 -0.003 0.000 2.427 476 V HA 0.534 4.628 4.120 -0.044 0.000 0.286 476 V C 0.220 176.354 176.094 0.067 0.000 1.034 476 V CA -0.392 61.940 62.300 0.053 0.000 0.893 476 V CB 1.400 33.293 31.823 0.117 0.000 0.982 476 V HN 0.785 nan 8.190 nan 0.000 0.452 477 S N 2.329 118.087 115.700 0.097 0.000 2.689 477 S HA 0.972 5.415 4.470 -0.044 0.000 0.306 477 S C 0.356 175.087 174.600 0.218 0.000 1.104 477 S CA 0.140 58.401 58.200 0.103 0.000 0.973 477 S CB 1.811 65.014 63.200 0.005 0.000 1.121 477 S HN 1.584 nan 8.310 nan 0.000 0.523 478 G N 0.776 109.724 108.800 0.246 0.000 2.472 478 G HA2 0.150 4.083 3.960 -0.044 0.000 0.205 478 G HA3 0.150 4.083 3.960 -0.044 0.000 0.205 478 G C 0.764 175.902 174.900 0.397 0.000 1.270 478 G CA 0.073 45.424 45.100 0.419 0.000 0.974 478 G HN 1.200 nan 8.290 nan 0.000 0.542 479 A N -0.655 122.393 122.820 0.379 0.000 1.917 479 A HA -0.048 4.246 4.320 -0.044 0.000 0.219 479 A C 2.243 179.897 177.584 0.116 0.000 1.182 479 A CA 2.652 54.806 52.037 0.196 0.000 0.633 479 A CB -0.472 18.455 19.000 -0.121 0.000 0.819 479 A HN 0.616 nan 8.150 nan 0.000 0.448 480 K N -0.943 119.505 120.400 0.081 0.000 2.283 480 K HA -0.042 4.252 4.320 -0.044 0.000 0.202 480 K C 1.604 178.250 176.600 0.077 0.000 1.048 480 K CA 0.830 57.150 56.287 0.055 0.000 0.948 480 K CB -0.336 32.185 32.500 0.036 0.000 0.742 480 K HN 0.477 nan 8.250 nan 0.000 0.458 481 L N 1.325 122.615 121.223 0.110 0.000 2.492 481 L HA -0.007 4.307 4.340 -0.044 0.000 0.223 481 L C 2.100 179.032 176.870 0.104 0.000 1.132 481 L CA 1.317 56.219 54.840 0.104 0.000 0.850 481 L CB -0.234 41.892 42.059 0.112 0.000 0.966 481 L HN -0.029 nan 8.230 nan 0.000 0.454 482 K N -0.293 120.176 120.400 0.116 0.000 1.985 482 K HA -0.205 4.089 4.320 -0.044 0.000 0.210 482 K C 1.568 178.219 176.600 0.085 0.000 1.047 482 K CA 2.012 58.366 56.287 0.113 0.000 0.932 482 K CB -0.128 32.453 32.500 0.136 0.000 0.716 482 K HN 0.290 nan 8.250 nan 0.000 0.439 483 D N 0.844 121.286 120.400 0.069 0.000 2.116 483 D HA -0.187 4.427 4.640 -0.044 0.000 0.193 483 D C 1.995 178.332 176.300 0.062 0.000 0.998 483 D CA 1.372 55.405 54.000 0.055 0.000 0.836 483 D CB -0.307 40.517 40.800 0.040 0.000 0.951 483 D HN 0.301 nan 8.370 nan 0.000 0.449 484 I N 0.593 121.201 120.570 0.063 0.000 2.163 484 I HA -0.295 3.849 4.170 -0.044 0.000 0.243 484 I C 2.551 178.737 176.117 0.115 0.000 1.085 484 I CA 1.267 62.605 61.300 0.064 0.000 1.347 484 I CB -0.281 37.746 38.000 0.045 0.000 1.044 484 I HN -0.016 nan 8.210 nan 0.000 0.408 485 S N -0.019 115.757 115.700 0.127 0.000 2.368 485 S HA -0.200 4.244 4.470 -0.044 0.000 0.225 485 S C 2.081 176.761 174.600 0.134 0.000 1.030 485 S CA 2.200 60.498 58.200 0.164 0.000 0.999 485 S CB -0.501 62.771 63.200 0.120 0.000 0.844 485 S HN 0.432 nan 8.310 nan 0.000 0.459 486 T N 2.972 117.578 114.554 0.087 0.000 2.595 486 T HA -0.089 4.235 4.350 -0.044 0.000 0.264 486 T C 1.915 176.653 174.700 0.064 0.000 1.058 486 T CA 1.536 63.666 62.100 0.050 0.000 1.166 486 T CB -0.375 68.516 68.868 0.039 0.000 0.863 486 T HN 0.389 nan 8.240 nan 0.000 0.415 487 K N 0.855 121.304 120.400 0.082 0.000 2.127 487 K HA -0.099 4.194 4.320 -0.044 0.000 0.208 487 K C 2.023 178.720 176.600 0.162 0.000 1.047 487 K CA 1.241 57.581 56.287 0.088 0.000 0.927 487 K CB -0.813 31.731 32.500 0.073 0.000 0.716 487 K HN 0.483 nan 8.250 nan 0.000 0.450 488 F N 1.250 121.200 119.950 -0.000 0.000 2.216 488 F HA -0.177 4.322 4.527 -0.046 0.000 0.300 488 F C 2.133 177.926 175.800 -0.011 0.000 1.085 488 F CA 0.465 58.470 58.000 0.008 0.000 1.326 488 F CB 0.046 39.059 39.000 0.021 0.000 1.027 488 F HN -0.103 nan 8.300 nan 0.000 0.497 489 I N -0.473 120.098 120.570 0.000 0.000 2.179 489 I HA -0.367 3.777 4.170 -0.044 0.000 0.242 489 I C 2.587 178.658 176.117 -0.076 0.000 1.088 489 I CA 1.069 62.289 61.300 -0.134 0.000 1.357 489 I CB -0.671 37.243 38.000 -0.143 0.000 1.051 489 I HN 0.253 nan 8.210 nan 0.000 0.409 490 C N 0.935 120.217 119.300 -0.030 0.000 2.367 490 C HA -0.227 4.207 4.460 -0.044 0.000 0.276 490 C C 2.693 177.645 174.990 -0.062 0.000 1.195 490 C CA 1.365 60.374 59.018 -0.016 0.000 1.756 490 C CB -1.260 26.476 27.740 -0.007 0.000 2.046 490 C HN 0.516 nan 8.230 nan 0.000 0.453 491 E N 0.019 120.157 120.200 -0.103 0.000 2.049 491 E HA -0.260 4.063 4.350 -0.044 0.000 0.198 491 E C 2.218 178.538 176.600 -0.465 0.000 1.007 491 E CA 1.470 57.641 56.400 -0.383 0.000 0.809 491 E CB -0.264 29.380 29.700 -0.093 0.000 0.749 491 E HN 0.497 nan 8.360 nan 0.000 0.450 492 M N -0.391 119.148 119.600 -0.102 0.000 2.175 492 M HA -0.135 4.319 4.480 -0.044 0.000 0.264 492 M C 2.171 178.477 176.300 0.010 0.000 1.063 492 M CA 1.324 56.618 55.300 -0.009 0.000 1.119 492 M CB -0.824 31.703 32.600 -0.121 0.000 1.377 492 M HN 0.184 nan 8.290 nan 0.000 0.415 493 Y N 1.974 122.181 120.300 -0.156 0.000 2.114 493 Y HA -0.256 4.267 4.550 -0.045 0.000 0.284 493 Y C 2.068 177.902 175.900 -0.111 0.000 1.143 493 Y CA 1.746 59.772 58.100 -0.124 0.000 1.135 493 Y CB -0.608 37.778 38.460 -0.124 0.000 0.980 493 Y HN 0.300 nan 8.280 nan 0.000 0.499 494 N N -0.490 118.141 118.700 -0.116 0.000 2.007 494 N HA -0.269 4.445 4.740 -0.044 0.000 0.197 494 N C 1.831 177.282 175.510 -0.099 0.000 1.050 494 N CA 2.363 55.297 53.050 -0.194 0.000 0.856 494 N CB -1.314 37.006 38.487 -0.277 0.000 1.050 494 N HN 0.543 nan 8.380 nan 0.000 0.423 495 Y N 0.214 120.516 120.300 0.004 0.000 2.465 495 Y HA -0.122 4.402 4.550 -0.045 0.000 0.289 495 Y C 1.792 177.681 175.900 -0.018 0.000 1.150 495 Y CA 0.956 59.058 58.100 0.003 0.000 1.293 495 Y CB -0.393 38.088 38.460 0.035 0.000 0.977 495 Y HN 0.241 nan 8.280 nan 0.000 0.556 496 T N -4.163 110.435 114.554 0.074 0.000 3.085 496 T HA 0.108 4.432 4.350 -0.044 0.000 0.264 496 T C 0.206 174.868 174.700 -0.063 0.000 1.019 496 T CA -0.257 61.853 62.100 0.016 0.000 0.910 496 T CB -0.280 68.595 68.868 0.012 0.000 1.059 496 T HN 0.318 nan 8.240 nan 0.000 0.542 497 N N 2.933 121.566 118.700 -0.110 0.000 2.735 497 N HA -0.177 4.537 4.740 -0.044 0.000 0.248 497 N C -0.189 175.153 175.510 -0.280 0.000 1.083 497 N CA 1.107 54.056 53.050 -0.168 0.000 0.703 497 N CB -1.555 36.878 38.487 -0.090 0.000 1.005 497 N HN 0.733 nan 8.380 nan 0.000 0.550 498 K N -1.831 118.267 120.400 -0.504 0.000 3.130 498 K HA -0.269 4.025 4.320 -0.044 0.000 0.282 498 K C 0.728 177.195 176.600 -0.221 0.000 1.145 498 K CA 1.101 56.970 56.287 -0.696 0.000 0.831 498 K CB -0.862 31.193 32.500 -0.742 0.000 1.226 498 K HN 0.419 nan 8.250 nan 0.000 0.478 499 Q N -0.018 119.703 119.800 -0.131 0.000 2.376 499 Q HA 0.126 4.439 4.340 -0.044 0.000 0.206 499 Q C 0.619 176.601 176.000 -0.029 0.000 0.921 499 Q CA 0.599 56.365 55.803 -0.062 0.000 0.911 499 Q CB 0.601 29.309 28.738 -0.050 0.000 1.032 499 Q HN 0.354 nan 8.270 nan 0.000 0.510 500 I N 2.902 123.463 120.570 -0.016 0.000 2.354 500 I HA 0.301 4.444 4.170 -0.044 0.000 0.286 500 I C -2.333 173.764 176.117 -0.034 0.000 1.007 500 I CA -2.731 58.555 61.300 -0.022 0.000 1.167 500 I CB 0.863 38.850 38.000 -0.021 0.000 1.320 500 I HN -0.253 nan 8.210 nan 0.000 0.458 501 P HA 0.121 nan 4.420 nan 0.000 0.261 501 P C -0.318 176.835 177.300 -0.246 0.000 1.173 501 P CA 0.442 63.455 63.100 -0.145 0.000 0.760 501 P CB 0.510 32.105 31.700 -0.175 0.000 0.783 502 I N 4.145 124.564 120.570 -0.252 0.000 2.392 502 I HA 0.289 4.432 4.170 -0.044 0.000 0.295 502 I C 0.211 176.107 176.117 -0.368 0.000 0.985 502 I CA -0.744 60.374 61.300 -0.302 0.000 1.221 502 I CB 1.066 38.909 38.000 -0.261 0.000 1.366 502 I HN 0.132 nan 8.210 nan 0.000 0.467 503 I N 5.625 125.958 120.570 -0.394 0.000 2.336 503 I HA 0.466 4.610 4.170 -0.044 0.000 0.292 503 I C 0.367 176.360 176.117 -0.207 0.000 0.991 503 I CA -0.036 61.061 61.300 -0.338 0.000 1.227 503 I CB 1.550 39.329 38.000 -0.369 0.000 1.366 503 I HN 0.563 nan 8.210 nan 0.000 0.466 504 A N 4.449 127.176 122.820 -0.154 0.000 2.310 504 A HA 0.848 5.142 4.320 -0.044 0.000 0.299 504 A C -0.098 177.472 177.584 -0.024 0.000 1.147 504 A CA -0.288 51.692 52.037 -0.095 0.000 0.818 504 A CB 1.002 19.947 19.000 -0.092 0.000 1.096 504 A HN 0.619 nan 8.150 nan 0.000 0.495 505 S N 0.566 116.265 115.700 -0.002 0.000 2.543 505 S HA 0.719 5.163 4.470 -0.044 0.000 0.273 505 S C -0.059 174.570 174.600 0.050 0.000 1.152 505 S CA 0.188 58.410 58.200 0.036 0.000 0.910 505 S CB 1.175 64.407 63.200 0.054 0.000 1.105 505 S HN 1.770 nan 8.310 nan 0.000 0.465 506 G N 1.253 110.090 108.800 0.062 0.000 3.214 506 G HA2 0.624 4.557 3.960 -0.044 0.000 0.188 506 G HA3 0.624 4.557 3.960 -0.044 0.000 0.188 506 G C 0.797 175.738 174.900 0.068 0.000 1.126 506 G CA 0.027 45.155 45.100 0.048 0.000 0.796 506 G HN 1.978 nan 8.290 nan 0.000 0.631 507 G N -0.758 108.089 108.800 0.078 0.000 2.184 507 G HA2 -0.251 3.682 3.960 -0.044 0.000 0.264 507 G HA3 -0.251 3.682 3.960 -0.044 0.000 0.264 507 G C 0.388 175.378 174.900 0.150 0.000 0.975 507 G CA 0.543 45.755 45.100 0.187 0.000 0.642 507 G HN 0.842 nan 8.290 nan 0.000 0.536 508 I N 0.497 121.041 120.570 -0.044 0.000 2.421 508 I HA 0.426 4.569 4.170 -0.044 0.000 0.291 508 I C 1.084 177.062 176.117 -0.233 0.000 1.089 508 I CA -0.156 61.128 61.300 -0.026 0.000 1.354 508 I CB 0.211 38.233 38.000 0.035 0.000 1.413 508 I HN 0.016 nan 8.210 nan 0.000 0.513 509 F N 2.451 122.429 119.950 0.047 0.000 2.640 509 F HA 0.096 4.597 4.527 -0.043 0.000 0.285 509 F C 1.420 177.205 175.800 -0.026 0.000 1.031 509 F CA -0.123 57.890 58.000 0.022 0.000 1.240 509 F CB 0.172 39.193 39.000 0.035 0.000 1.011 509 F HN 0.457 nan 8.300 nan 0.000 0.656 510 S N -0.458 115.348 115.700 0.178 0.000 2.718 510 S HA 0.572 5.016 4.470 -0.044 0.000 0.300 510 S C 1.219 175.852 174.600 0.053 0.000 1.117 510 S CA -0.083 58.166 58.200 0.081 0.000 1.002 510 S CB 1.240 64.490 63.200 0.083 0.000 1.092 510 S HN 0.204 nan 8.310 nan 0.000 0.542 511 G N 0.075 108.896 108.800 0.036 0.000 2.432 511 G HA2 -0.119 3.814 3.960 -0.044 0.000 0.219 511 G HA3 -0.119 3.814 3.960 -0.044 0.000 0.219 511 G C 1.129 176.094 174.900 0.109 0.000 1.135 511 G CA 0.876 46.028 45.100 0.086 0.000 0.767 511 G HN 0.603 nan 8.290 nan 0.000 0.550 512 L N 1.020 122.295 121.223 0.086 0.000 2.005 512 L HA 0.028 4.341 4.340 -0.044 0.000 0.207 512 L C 2.193 179.114 176.870 0.085 0.000 1.072 512 L CA 2.014 56.903 54.840 0.082 0.000 0.744 512 L CB -0.648 41.451 42.059 0.067 0.000 0.895 512 L HN 0.079 nan 8.230 nan 0.000 0.433 513 D N 0.102 120.561 120.400 0.097 0.000 2.133 513 D HA -0.248 4.365 4.640 -0.044 0.000 0.192 513 D C 2.150 178.512 176.300 0.102 0.000 1.001 513 D CA 1.770 55.835 54.000 0.108 0.000 0.844 513 D CB -0.299 40.590 40.800 0.149 0.000 0.944 513 D HN 0.509 nan 8.370 nan 0.000 0.447 514 A N 0.553 123.455 122.820 0.137 0.000 1.902 514 A HA -0.141 4.152 4.320 -0.044 0.000 0.217 514 A C 2.185 179.816 177.584 0.079 0.000 1.181 514 A CA 1.059 53.202 52.037 0.176 0.000 0.623 514 A CB -0.679 18.547 19.000 0.377 0.000 0.818 514 A HN 0.242 nan 8.150 nan 0.000 0.443 515 L N 0.088 121.352 121.223 0.068 0.000 2.093 515 L HA -0.103 4.210 4.340 -0.044 0.000 0.208 515 L C 2.124 178.990 176.870 -0.007 0.000 1.085 515 L CA 2.171 57.018 54.840 0.013 0.000 0.755 515 L CB -0.671 41.414 42.059 0.044 0.000 0.904 515 L HN 0.521 nan 8.230 nan 0.000 0.435 516 E N -0.517 119.695 120.200 0.020 0.000 2.049 516 E HA -0.259 4.065 4.350 -0.044 0.000 0.198 516 E C 2.036 178.618 176.600 -0.029 0.000 1.007 516 E CA 1.528 57.932 56.400 0.008 0.000 0.809 516 E CB -0.097 29.620 29.700 0.029 0.000 0.749 516 E HN 0.359 nan 8.360 nan 0.000 0.450 517 K N 0.456 120.838 120.400 -0.029 0.000 2.063 517 K HA -0.151 4.142 4.320 -0.044 0.000 0.208 517 K C 2.178 178.694 176.600 -0.141 0.000 1.048 517 K CA 1.094 57.337 56.287 -0.074 0.000 0.928 517 K CB -0.421 32.046 32.500 -0.055 0.000 0.713 517 K HN 0.245 nan 8.250 nan 0.000 0.442 518 I N 1.156 121.643 120.570 -0.139 0.000 2.252 518 I HA -0.227 3.917 4.170 -0.044 0.000 0.245 518 I C 2.261 178.252 176.117 -0.210 0.000 1.102 518 I CA 1.170 62.351 61.300 -0.198 0.000 1.385 518 I CB -0.218 37.661 38.000 -0.201 0.000 1.064 518 I HN 0.203 nan 8.210 nan 0.000 0.414 519 E N 0.963 121.075 120.200 -0.147 0.000 2.077 519 E HA -0.225 4.098 4.350 -0.044 0.000 0.193 519 E C 2.292 178.809 176.600 -0.139 0.000 0.989 519 E CA 1.315 57.652 56.400 -0.105 0.000 0.800 519 E CB -0.237 29.449 29.700 -0.023 0.000 0.746 519 E HN 0.512 nan 8.360 nan 0.000 0.452 520 A N 0.035 122.765 122.820 -0.150 0.000 2.125 520 A HA 0.004 4.298 4.320 -0.044 0.000 0.219 520 A C 1.841 179.182 177.584 -0.405 0.000 1.156 520 A CA 1.508 53.437 52.037 -0.180 0.000 0.671 520 A CB -0.216 18.711 19.000 -0.121 0.000 0.794 520 A HN 0.421 nan 8.150 nan 0.000 0.459 521 G N -3.263 105.208 108.800 -0.548 0.000 2.370 521 G HA2 0.281 4.215 3.960 -0.044 0.000 0.174 521 G HA3 0.281 4.215 3.960 -0.044 0.000 0.174 521 G C 0.282 174.788 174.900 -0.655 0.000 1.002 521 G CA 0.028 44.501 45.100 -1.045 0.000 0.730 521 G HN 1.344 nan 8.290 nan 0.000 0.497 522 A N 0.519 123.093 122.820 -0.409 0.000 2.425 522 A HA 0.744 5.037 4.320 -0.044 0.000 0.249 522 A C 1.380 178.780 177.584 -0.306 0.000 1.084 522 A CA 1.121 52.966 52.037 -0.320 0.000 0.781 522 A CB 0.739 19.589 19.000 -0.251 0.000 1.019 522 A HN 0.720 nan 8.150 nan 0.000 0.490 523 S N 0.002 115.516 115.700 -0.309 0.000 2.470 523 S HA 0.230 4.673 4.470 -0.044 0.000 0.222 523 S C 0.462 174.839 174.600 -0.373 0.000 1.024 523 S CA 0.616 58.635 58.200 -0.302 0.000 0.931 523 S CB 0.160 63.189 63.200 -0.284 0.000 0.791 523 S HN 0.712 nan 8.310 nan 0.000 0.513 524 V N 0.235 119.897 119.914 -0.420 0.000 3.087 524 V HA 0.507 4.600 4.120 -0.044 0.000 0.306 524 V C -1.696 174.220 176.094 -0.297 0.000 1.187 524 V CA -0.809 61.202 62.300 -0.482 0.000 0.999 524 V CB 1.967 33.271 31.823 -0.865 0.000 1.049 524 V HN 0.300 nan 8.190 nan 0.000 0.431 525 C N 3.579 122.758 119.300 -0.202 0.000 2.507 525 C HA 0.689 5.122 4.460 -0.044 0.000 0.319 525 C C -0.319 174.758 174.990 0.144 0.000 1.208 525 C CA -0.651 58.352 59.018 -0.026 0.000 1.619 525 C CB 1.501 29.253 27.740 0.020 0.000 2.230 525 C HN 0.911 nan 8.230 nan 0.000 0.492 526 Q N 1.616 121.486 119.800 0.115 0.000 2.309 526 Q HA 0.762 5.075 4.340 -0.044 0.000 0.264 526 Q C -1.226 174.796 176.000 0.037 0.000 1.008 526 Q CA -0.396 55.436 55.803 0.049 0.000 0.853 526 Q CB 1.894 30.659 28.738 0.045 0.000 1.314 526 Q HN 0.595 nan 8.270 nan 0.000 0.448 527 L N 1.574 122.769 121.223 -0.047 0.000 2.342 527 L HA 0.471 4.784 4.340 -0.044 0.000 0.271 527 L C -0.569 176.238 176.870 -0.106 0.000 1.008 527 L CA -0.418 54.377 54.840 -0.075 0.000 0.818 527 L CB 1.348 43.366 42.059 -0.068 0.000 1.296 527 L HN 0.825 nan 8.230 nan 0.000 0.427 528 Y N 0.143 120.358 120.300 -0.142 0.000 3.324 528 Y HA -0.041 4.482 4.550 -0.045 0.000 0.187 528 Y C 2.189 178.104 175.900 0.025 0.000 0.920 528 Y CA 0.482 58.574 58.100 -0.014 0.000 1.710 528 Y CB 0.672 39.178 38.460 0.077 0.000 1.461 528 Y HN 0.551 nan 8.280 nan 0.000 0.360 529 S N -0.103 115.789 115.700 0.320 0.000 2.382 529 S HA -0.263 4.181 4.470 -0.044 0.000 0.228 529 S C 1.898 176.605 174.600 0.179 0.000 1.027 529 S CA 1.361 59.723 58.200 0.270 0.000 0.991 529 S CB -0.801 62.599 63.200 0.334 0.000 0.823 529 S HN 0.709 nan 8.310 nan 0.000 0.469 530 C N 1.557 120.745 119.300 -0.187 0.000 2.413 530 C HA 0.002 4.436 4.460 -0.044 0.000 0.277 530 C C 2.400 177.444 174.990 0.090 0.000 1.265 530 C CA 0.526 59.484 59.018 -0.100 0.000 1.752 530 C CB -1.572 25.989 27.740 -0.298 0.000 1.998 530 C HN 0.565 nan 8.230 nan 0.000 0.489 531 L N 0.097 121.318 121.223 -0.002 0.000 2.083 531 L HA -0.103 4.211 4.340 -0.044 0.000 0.209 531 L C 2.626 179.491 176.870 -0.009 0.000 1.083 531 L CA 1.423 56.241 54.840 -0.037 0.000 0.752 531 L CB -0.402 41.507 42.059 -0.249 0.000 0.899 531 L HN 0.264 nan 8.230 nan 0.000 0.433 532 V N -0.728 119.175 119.914 -0.018 0.000 2.307 532 V HA -0.282 3.811 4.120 -0.044 0.000 0.245 532 V C 2.018 177.945 176.094 -0.278 0.000 1.045 532 V CA 1.977 64.143 62.300 -0.223 0.000 1.024 532 V CB -0.532 31.024 31.823 -0.444 0.000 0.651 532 V HN 0.272 nan 8.190 nan 0.000 0.449 533 F N -0.095 119.983 119.950 0.214 0.000 2.317 533 F HA 0.089 4.590 4.527 -0.044 0.000 0.293 533 F C 2.213 178.102 175.800 0.149 0.000 1.085 533 F CA 0.689 58.802 58.000 0.188 0.000 1.390 533 F CB -0.318 38.815 39.000 0.222 0.000 1.077 533 F HN 0.139 nan 8.300 nan 0.000 0.517 534 N N -0.362 118.531 118.700 0.321 0.000 2.415 534 N HA 0.240 4.954 4.740 -0.044 0.000 0.176 534 N C 0.939 176.522 175.510 0.122 0.000 1.042 534 N CA 1.110 54.278 53.050 0.195 0.000 0.902 534 N CB 0.184 38.783 38.487 0.185 0.000 0.986 534 N HN 0.315 nan 8.380 nan 0.000 0.447 535 G N 0.321 109.190 108.800 0.115 0.000 2.566 535 G HA2 -0.227 3.707 3.960 -0.044 0.000 0.599 535 G HA3 -0.227 3.707 3.960 -0.044 0.000 0.599 535 G C 0.625 175.611 174.900 0.142 0.000 1.292 535 G CA -0.069 45.104 45.100 0.123 0.000 0.922 535 G HN 0.060 nan 8.290 nan 0.000 0.514 536 M N 0.433 120.173 119.600 0.232 0.000 2.337 536 M HA -0.105 4.349 4.480 -0.044 0.000 0.261 536 M C 2.488 178.995 176.300 0.344 0.000 1.067 536 M CA 2.345 57.843 55.300 0.331 0.000 1.074 536 M CB -0.348 32.468 32.600 0.359 0.000 1.395 536 M HN 0.646 nan 8.290 nan 0.000 0.431 537 K N -1.061 119.412 120.400 0.121 0.000 2.487 537 K HA 0.089 4.382 4.320 -0.044 0.000 0.192 537 K C 1.402 177.842 176.600 -0.267 0.000 1.027 537 K CA 0.676 56.732 56.287 -0.385 0.000 1.054 537 K CB -0.051 32.156 32.500 -0.488 0.000 0.824 537 K HN 0.021 nan 8.250 nan 0.000 0.510 538 S N 1.524 117.158 115.700 -0.109 0.000 2.370 538 S HA -0.172 4.272 4.470 -0.044 0.000 0.226 538 S C 2.117 176.564 174.600 -0.255 0.000 1.033 538 S CA 1.467 59.595 58.200 -0.121 0.000 1.011 538 S CB -0.233 62.962 63.200 -0.009 0.000 0.852 538 S HN 0.622 nan 8.310 nan 0.000 0.457 539 A N 0.758 123.342 122.820 -0.393 0.000 1.897 539 A HA 0.018 4.311 4.320 -0.044 0.000 0.215 539 A C 2.325 179.687 177.584 -0.371 0.000 1.181 539 A CA 1.220 52.908 52.037 -0.582 0.000 0.620 539 A CB -0.792 17.496 19.000 -1.185 0.000 0.821 539 A HN 0.333 nan 8.150 nan 0.000 0.443 540 V N 0.122 119.853 119.914 -0.305 0.000 2.255 540 V HA -0.349 3.744 4.120 -0.044 0.000 0.247 540 V C 2.753 178.737 176.094 -0.183 0.000 1.051 540 V CA 2.444 64.618 62.300 -0.209 0.000 1.018 540 V CB -0.881 30.789 31.823 -0.255 0.000 0.641 540 V HN 0.781 nan 8.190 nan 0.000 0.445 541 Q N -0.448 119.221 119.800 -0.219 0.000 2.061 541 Q HA -0.245 4.069 4.340 -0.044 0.000 0.204 541 Q C 2.272 178.164 176.000 -0.179 0.000 0.984 541 Q CA 2.410 58.111 55.803 -0.168 0.000 0.846 541 Q CB -0.229 28.407 28.738 -0.170 0.000 0.902 541 Q HN 0.663 nan 8.270 nan 0.000 0.421 542 I N -0.010 120.396 120.570 -0.274 0.000 2.546 542 I HA -0.225 3.919 4.170 -0.044 0.000 0.255 542 I C 1.850 177.795 176.117 -0.287 0.000 1.163 542 I CA 0.899 61.976 61.300 -0.372 0.000 1.457 542 I CB 0.051 37.641 38.000 -0.682 0.000 1.092 542 I HN 0.207 nan 8.210 nan 0.000 0.434 543 K N 0.281 120.573 120.400 -0.181 0.000 2.025 543 K HA -0.169 4.124 4.320 -0.044 0.000 0.207 543 K C 2.203 178.859 176.600 0.093 0.000 1.049 543 K CA 1.246 57.585 56.287 0.087 0.000 0.933 543 K CB -0.119 32.443 32.500 0.102 0.000 0.714 543 K HN 0.250 nan 8.250 nan 0.000 0.438 544 R N 1.080 121.588 120.500 0.014 0.000 2.083 544 R HA -0.170 4.143 4.340 -0.044 0.000 0.237 544 R C 2.188 178.472 176.300 -0.027 0.000 1.137 544 R CA 1.831 57.934 56.100 0.005 0.000 0.951 544 R CB -0.123 30.112 30.300 -0.110 0.000 0.851 544 R HN 0.304 nan 8.270 nan 0.000 0.434 545 E N 0.246 120.404 120.200 -0.070 0.000 2.072 545 E HA -0.197 4.127 4.350 -0.044 0.000 0.191 545 E C 1.914 178.570 176.600 0.093 0.000 0.985 545 E CA 0.859 57.238 56.400 -0.034 0.000 0.801 545 E CB -0.114 29.560 29.700 -0.043 0.000 0.750 545 E HN 0.105 nan 8.360 nan 0.000 0.452 546 L N 1.796 123.100 121.223 0.135 0.000 2.046 546 L HA -0.168 4.146 4.340 -0.044 0.000 0.208 546 L C 1.582 178.563 176.870 0.185 0.000 1.077 546 L CA 1.686 56.642 54.840 0.193 0.000 0.747 546 L CB -0.450 41.795 42.059 0.309 0.000 0.896 546 L HN 0.018 nan 8.230 nan 0.000 0.432 547 N N -0.892 117.930 118.700 0.203 0.000 2.106 547 N HA -0.176 4.537 4.740 -0.044 0.000 0.188 547 N C 1.878 177.532 175.510 0.240 0.000 1.029 547 N CA 1.723 54.898 53.050 0.209 0.000 0.848 547 N CB -0.531 38.083 38.487 0.212 0.000 1.007 547 N HN 0.584 nan 8.380 nan 0.000 0.423 548 H N -0.252 118.865 119.070 0.079 0.000 2.387 548 H HA -0.069 4.461 4.556 -0.044 0.000 0.299 548 H C 1.843 177.252 175.328 0.135 0.000 1.090 548 H CA 0.774 56.868 56.048 0.077 0.000 1.332 548 H CB 0.111 29.900 29.762 0.046 0.000 1.386 548 H HN 0.074 nan 8.280 nan 0.000 0.516 549 L N 0.703 122.079 121.223 0.255 0.000 2.179 549 L HA -0.039 4.275 4.340 -0.044 0.000 0.208 549 L C 2.104 179.099 176.870 0.209 0.000 1.096 549 L CA 0.854 55.814 54.840 0.200 0.000 0.779 549 L CB -0.189 41.964 42.059 0.156 0.000 0.922 549 L HN 0.139 nan 8.230 nan 0.000 0.443 550 L N -1.691 119.659 121.223 0.212 0.000 2.201 550 L HA -0.224 4.089 4.340 -0.044 0.000 0.212 550 L C 2.250 179.261 176.870 0.236 0.000 1.105 550 L CA 1.199 56.180 54.840 0.234 0.000 0.775 550 L CB -0.471 41.681 42.059 0.155 0.000 0.913 550 L HN 0.371 nan 8.230 nan 0.000 0.440 551 Y N 0.311 120.650 120.300 0.065 0.000 2.243 551 Y HA -0.174 4.349 4.550 -0.044 0.000 0.293 551 Y C 2.653 178.556 175.900 0.005 0.000 1.124 551 Y CA 1.263 59.365 58.100 0.003 0.000 1.159 551 Y CB 0.076 38.509 38.460 -0.046 0.000 1.008 551 Y HN 0.132 nan 8.280 nan 0.000 0.527 552 Q N -0.194 119.698 119.800 0.154 0.000 2.167 552 Q HA -0.129 4.184 4.340 -0.044 0.000 0.202 552 Q C 1.628 177.609 176.000 -0.032 0.000 0.970 552 Q CA 0.918 56.755 55.803 0.057 0.000 0.855 552 Q CB -0.042 28.765 28.738 0.114 0.000 0.911 552 Q HN 0.356 nan 8.270 nan 0.000 0.438 553 R N -0.124 120.377 120.500 0.002 0.000 2.313 553 R HA 0.067 4.380 4.340 -0.044 0.000 0.199 553 R C 0.754 176.896 176.300 -0.263 0.000 0.958 553 R CA 0.592 56.639 56.100 -0.089 0.000 1.047 553 R CB -0.221 30.102 30.300 0.038 0.000 0.955 553 R HN 0.344 nan 8.270 nan 0.000 0.481 554 G N 1.801 110.471 108.800 -0.217 0.000 2.366 554 G HA2 -0.315 3.618 3.960 -0.044 0.000 0.299 554 G HA3 -0.315 3.618 3.960 -0.044 0.000 0.299 554 G C -0.436 174.326 174.900 -0.230 0.000 1.020 554 G CA 0.338 45.283 45.100 -0.258 0.000 1.026 554 G HN 0.352 nan 8.290 nan 0.000 0.512 555 Y N -1.558 118.711 120.300 -0.052 0.000 2.301 555 Y HA 0.413 4.937 4.550 -0.044 0.000 0.325 555 Y C 1.461 177.361 175.900 -0.001 0.000 1.203 555 Y CA -0.471 57.627 58.100 -0.003 0.000 1.255 555 Y CB 0.826 39.290 38.460 0.006 0.000 1.232 555 Y HN 0.217 nan 8.280 nan 0.000 0.501 556 Y N 2.049 122.416 120.300 0.112 0.000 2.286 556 Y HA -0.088 4.435 4.550 -0.044 0.000 0.293 556 Y C 0.223 176.148 175.900 0.042 0.000 1.124 556 Y CA 1.145 59.254 58.100 0.015 0.000 1.178 556 Y CB 0.307 38.782 38.460 0.026 0.000 1.010 556 Y HN 0.811 nan 8.280 nan 0.000 0.536 557 N N -1.864 116.857 118.700 0.036 0.000 3.277 557 N HA 0.029 4.743 4.740 -0.044 0.000 0.278 557 N C -0.200 175.320 175.510 0.015 0.000 1.544 557 N CA -0.231 52.824 53.050 0.008 0.000 0.869 557 N CB 0.385 38.907 38.487 0.058 0.000 1.584 557 N HN 0.209 nan 8.380 nan 0.000 0.564 558 L N 0.427 121.638 121.223 -0.020 0.000 2.056 558 L HA 0.103 4.417 4.340 -0.044 0.000 0.207 558 L C 1.927 178.719 176.870 -0.130 0.000 1.078 558 L CA 1.421 56.193 54.840 -0.113 0.000 0.749 558 L CB -0.295 41.699 42.059 -0.107 0.000 0.901 558 L HN 0.608 nan 8.230 nan 0.000 0.433 559 K N -0.264 120.106 120.400 -0.050 0.000 2.152 559 K HA -0.272 4.022 4.320 -0.044 0.000 0.206 559 K C 1.987 178.573 176.600 -0.023 0.000 1.048 559 K CA 1.817 58.082 56.287 -0.036 0.000 0.933 559 K CB -0.151 32.356 32.500 0.011 0.000 0.721 559 K HN 0.423 nan 8.250 nan 0.000 0.447 560 E N 0.165 120.378 120.200 0.023 0.000 2.204 560 E HA -0.153 4.171 4.350 -0.044 0.000 0.195 560 E C 1.596 178.208 176.600 0.020 0.000 0.990 560 E CA 0.792 57.245 56.400 0.088 0.000 0.821 560 E CB 0.067 29.905 29.700 0.229 0.000 0.750 560 E HN 0.352 nan 8.360 nan 0.000 0.477 561 A N 0.450 123.103 122.820 -0.279 0.000 2.123 561 A HA 0.089 4.382 4.320 -0.044 0.000 0.214 561 A C 1.004 178.444 177.584 -0.239 0.000 1.152 561 A CA -0.134 51.581 52.037 -0.536 0.000 0.728 561 A CB -0.095 18.212 19.000 -1.155 0.000 0.814 561 A HN 0.130 nan 8.150 nan 0.000 0.464 562 I N 0.620 121.086 120.570 -0.173 0.000 2.581 562 I HA 0.242 4.385 4.170 -0.044 0.000 0.285 562 I C 1.520 177.576 176.117 -0.102 0.000 1.129 562 I CA 1.138 62.339 61.300 -0.165 0.000 1.397 562 I CB 0.061 37.979 38.000 -0.138 0.000 1.399 562 I HN 0.433 nan 8.210 nan 0.000 0.537 563 G N 5.124 113.810 108.800 -0.190 0.000 2.162 563 G HA2 -0.337 3.596 3.960 -0.044 0.000 0.260 563 G HA3 -0.337 3.596 3.960 -0.044 0.000 0.260 563 G C 0.810 175.753 174.900 0.071 0.000 0.976 563 G CA 0.036 45.089 45.100 -0.079 0.000 0.655 563 G HN 0.719 nan 8.290 nan 0.000 0.533 564 R N 1.079 121.601 120.500 0.037 0.000 4.792 564 R HA 0.358 4.672 4.340 -0.044 0.000 0.205 564 R C 1.103 177.446 176.300 0.072 0.000 1.875 564 R CA 0.001 56.155 56.100 0.090 0.000 1.588 564 R CB -0.528 29.870 30.300 0.163 0.000 1.401 564 R HN 0.504 nan 8.270 nan 0.000 0.834 565 K N 0.000 120.435 120.400 0.058 0.000 2.780 565 K HA 0.000 4.294 4.320 -0.044 0.000 0.191 565 K CA 0.000 56.312 56.287 0.041 0.000 0.838 565 K CB 0.000 32.530 32.500 0.051 0.000 1.064 565 K HN 0.000 nan 8.250 nan 0.000 0.543