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 3f5x_1_D DATA FIRST_RESID 178 DATA SEQUENCE YHEDIHTYLR EMEVKCKPKV GYMKKQPDIT NSMRAILVDW LVEVGEEYKL DATA SEQUENCE QNETLHLAVN YIDRFLSSMS VLRGKLQLVG TAAMLLASKF EEIYPPEVAE DATA SEQUENCE FVYITDDTYT KKQVLRMEHL VLKVLTFDLA APTVNQFLTQ YFLHQQPANC DATA SEQUENCE KVESLAMFLG ELSLIDADPY LKYLPSVIAG AAFHLALYTV TGQSWPESLI DATA SEQUENCE RKTGYTLESL KPCLMDLHQT YLKAPQHAQQ SIREKYKNSK YHGVSLLNPP DATA SEQUENCE ETLNL 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 178 Y HA 0.000 nan 4.550 nan 0.000 0.201 178 Y C 0.000 175.924 175.900 0.041 0.000 1.272 178 Y CA 0.000 58.132 58.100 0.054 0.000 1.940 178 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 179 H N 1.771 120.551 119.070 -0.483 0.000 2.456 179 H HA -0.075 4.481 4.556 -0.000 0.000 0.296 179 H C 1.615 176.927 175.328 -0.028 0.000 1.079 179 H CA 1.905 57.797 56.048 -0.260 0.000 1.322 179 H CB 0.355 29.931 29.762 -0.309 0.000 1.388 179 H HN 0.714 nan 8.280 nan 0.000 0.538 180 E N 0.974 121.236 120.200 0.104 0.000 2.076 180 E HA -0.133 4.216 4.350 -0.000 0.000 0.190 180 E C 1.267 177.958 176.600 0.152 0.000 0.979 180 E CA 0.776 57.249 56.400 0.121 0.000 0.807 180 E CB 0.244 29.994 29.700 0.084 0.000 0.761 180 E HN 0.287 nan 8.360 nan 0.000 0.454 181 D N 0.573 121.053 120.400 0.134 0.000 2.149 181 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 181 D C 1.878 178.274 176.300 0.159 0.000 0.990 181 D CA 0.945 55.027 54.000 0.137 0.000 0.839 181 D CB -0.015 40.858 40.800 0.122 0.000 0.948 181 D HN 0.289 nan 8.370 nan 0.000 0.460 182 I N -0.216 120.443 120.570 0.150 0.000 2.333 182 I HA -0.195 3.975 4.170 -0.000 0.000 0.246 182 I C 2.375 178.576 176.117 0.139 0.000 1.106 182 I CA 0.725 62.109 61.300 0.140 0.000 1.411 182 I CB -0.200 37.846 38.000 0.076 0.000 1.082 182 I HN 0.191 nan 8.210 nan 0.000 0.420 183 H N 1.004 120.108 119.070 0.056 0.000 2.321 183 H HA -0.166 4.390 4.556 -0.000 0.000 0.300 183 H C 2.070 177.474 175.328 0.126 0.000 1.087 183 H CA 2.188 58.276 56.048 0.066 0.000 1.319 183 H CB 0.096 29.917 29.762 0.098 0.000 1.379 183 H HN 0.188 nan 8.280 nan 0.000 0.501 184 T N 0.459 115.110 114.554 0.162 0.000 2.684 184 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 184 T C 1.758 176.512 174.700 0.090 0.000 1.036 184 T CA 1.699 63.864 62.100 0.109 0.000 1.148 184 T CB -0.763 68.194 68.868 0.149 0.000 0.863 184 T HN 0.424 nan 8.240 nan 0.000 0.436 185 Y N 1.401 121.709 120.300 0.015 0.000 2.242 185 Y HA 0.018 4.568 4.550 -0.000 0.000 0.291 185 Y C 2.004 177.904 175.900 0.001 0.000 1.137 185 Y CA 0.865 58.971 58.100 0.011 0.000 1.181 185 Y CB -0.443 38.025 38.460 0.014 0.000 0.989 185 Y HN 0.140 nan 8.280 nan 0.000 0.527 186 L N -0.535 120.655 121.223 -0.054 0.000 2.093 186 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 186 L C 2.577 179.483 176.870 0.059 0.000 1.085 186 L CA 0.980 55.743 54.840 -0.128 0.000 0.755 186 L CB -0.444 41.387 42.059 -0.379 0.000 0.904 186 L HN 0.096 nan 8.230 nan 0.000 0.435 187 R N 0.357 120.886 120.500 0.048 0.000 2.096 187 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 187 R C 2.016 178.305 176.300 -0.018 0.000 1.127 187 R CA 1.212 57.340 56.100 0.046 0.000 0.968 187 R CB -0.450 29.805 30.300 -0.074 0.000 0.861 187 R HN 0.530 nan 8.270 nan 0.000 0.440 188 E N -0.108 120.041 120.200 -0.085 0.000 2.047 188 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 188 E C 1.948 178.456 176.600 -0.154 0.000 0.987 188 E CA 0.969 57.301 56.400 -0.114 0.000 0.799 188 E CB -0.011 29.602 29.700 -0.144 0.000 0.752 188 E HN 0.116 nan 8.360 nan 0.000 0.449 189 M N 0.740 120.180 119.600 -0.267 0.000 2.319 189 M HA -0.096 4.384 4.480 -0.000 0.000 0.265 189 M C 2.073 178.331 176.300 -0.070 0.000 1.068 189 M CA 1.207 56.372 55.300 -0.224 0.000 1.118 189 M CB -0.699 31.689 32.600 -0.353 0.000 1.395 189 M HN 0.168 nan 8.290 nan 0.000 0.435 190 E N -0.034 120.165 120.200 -0.001 0.000 2.208 190 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 190 E C 1.718 178.329 176.600 0.018 0.000 0.988 190 E CA 1.046 57.478 56.400 0.053 0.000 0.828 190 E CB -0.461 29.311 29.700 0.119 0.000 0.763 190 E HN 0.241 nan 8.360 nan 0.000 0.478 191 V N 1.047 120.960 119.914 -0.001 0.000 2.809 191 V HA -0.140 3.980 4.120 -0.000 0.000 0.256 191 V C 1.939 178.030 176.094 -0.005 0.000 1.080 191 V CA 1.794 64.093 62.300 -0.002 0.000 1.102 191 V CB -0.308 31.512 31.823 -0.004 0.000 0.705 191 V HN 0.225 nan 8.190 nan 0.000 0.475 192 K N -1.129 119.262 120.400 -0.015 0.000 2.284 192 K HA 0.039 4.359 4.320 -0.000 0.000 0.198 192 K C 1.750 178.347 176.600 -0.005 0.000 1.048 192 K CA 0.878 57.157 56.287 -0.013 0.000 0.987 192 K CB -0.043 32.442 32.500 -0.025 0.000 0.800 192 K HN 0.393 nan 8.250 nan 0.000 0.486 193 C N 1.946 121.247 119.300 0.003 0.000 2.626 193 C HA 0.150 4.610 4.460 -0.000 0.000 0.266 193 C C 0.436 175.441 174.990 0.026 0.000 1.317 193 C CA -0.603 58.425 59.018 0.016 0.000 1.716 193 C CB -1.087 26.670 27.740 0.028 0.000 1.819 193 C HN 0.276 nan 8.230 nan 0.000 0.578 194 K N 2.721 123.134 120.400 0.022 0.000 2.491 194 K HA 0.056 4.376 4.320 -0.000 0.000 0.279 194 K C -1.894 174.723 176.600 0.027 0.000 1.026 194 K CA -0.130 56.174 56.287 0.028 0.000 1.070 194 K CB 0.265 32.776 32.500 0.018 0.000 0.887 194 K HN 0.316 nan 8.250 nan 0.000 0.481 195 P HA 0.112 nan 4.420 nan 0.000 0.277 195 P C -1.060 176.284 177.300 0.074 0.000 1.271 195 P CA -0.520 62.608 63.100 0.046 0.000 0.795 195 P CB 0.631 32.375 31.700 0.072 0.000 1.101 196 K N 0.127 120.584 120.400 0.094 0.000 2.383 196 K HA 0.115 4.435 4.320 -0.000 0.000 0.286 196 K C 1.331 178.034 176.600 0.171 0.000 1.051 196 K CA -0.375 55.980 56.287 0.112 0.000 0.974 196 K CB 0.267 32.832 32.500 0.109 0.000 0.968 196 K HN 0.084 nan 8.250 nan 0.000 0.475 197 V N 2.479 122.432 119.914 0.066 0.000 2.407 197 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 197 V C 1.659 177.725 176.094 -0.047 0.000 1.055 197 V CA 2.247 64.551 62.300 0.007 0.000 1.049 197 V CB -0.349 31.445 31.823 -0.049 0.000 0.662 197 V HN 1.037 nan 8.190 nan 0.000 0.455 198 G N -1.199 107.584 108.800 -0.029 0.000 3.448 198 G HA2 0.017 3.977 3.960 -0.000 0.000 0.261 198 G HA3 0.017 3.977 3.960 -0.000 0.000 0.261 198 G C 0.964 175.832 174.900 -0.054 0.000 1.173 198 G CA 0.242 45.298 45.100 -0.072 0.000 0.835 198 G HN 0.679 nan 8.290 nan 0.000 0.534 199 Y N -0.929 119.359 120.300 -0.019 0.000 2.333 199 Y HA -0.033 4.517 4.550 -0.000 0.000 0.290 199 Y C 2.215 178.110 175.900 -0.009 0.000 1.144 199 Y CA 1.234 59.325 58.100 -0.015 0.000 1.228 199 Y CB -0.278 38.175 38.460 -0.011 0.000 0.985 199 Y HN 0.198 nan 8.280 nan 0.000 0.542 200 M N 1.124 120.457 119.600 -0.444 0.000 2.229 200 M HA -0.046 4.434 4.480 -0.000 0.000 0.264 200 M C 1.814 178.060 176.300 -0.089 0.000 1.063 200 M CA 1.560 56.696 55.300 -0.274 0.000 1.114 200 M CB -0.328 32.028 32.600 -0.406 0.000 1.387 200 M HN 0.226 nan 8.290 nan 0.000 0.420 201 K N -0.284 120.062 120.400 -0.088 0.000 2.057 201 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 201 K C 1.470 178.064 176.600 -0.009 0.000 1.049 201 K CA 1.352 57.613 56.287 -0.044 0.000 0.931 201 K CB -0.153 32.319 32.500 -0.047 0.000 0.714 201 K HN 0.326 nan 8.250 nan 0.000 0.440 202 K N 0.798 121.207 120.400 0.013 0.000 2.551 202 K HA -0.040 4.280 4.320 -0.000 0.000 0.192 202 K C 0.206 176.831 176.600 0.043 0.000 1.027 202 K CA 0.177 56.480 56.287 0.028 0.000 1.059 202 K CB 0.209 32.732 32.500 0.038 0.000 0.831 202 K HN 0.012 nan 8.250 nan 0.000 0.508 203 Q N 0.789 120.620 119.800 0.052 0.000 2.348 203 Q HA 0.138 4.478 4.340 -0.000 0.000 0.265 203 Q C -1.913 174.111 176.000 0.041 0.000 0.998 203 Q CA -2.094 53.749 55.803 0.068 0.000 0.831 203 Q CB 1.433 30.245 28.738 0.123 0.000 1.251 203 Q HN -0.140 nan 8.270 nan 0.000 0.456 204 P HA -0.035 nan 4.420 nan 0.000 0.217 204 P C -0.032 177.282 177.300 0.023 0.000 1.154 204 P CA 0.959 64.072 63.100 0.022 0.000 0.841 204 P CB 0.577 32.288 31.700 0.018 0.000 0.788 205 D N -0.456 119.964 120.400 0.032 0.000 2.392 205 D HA 0.107 4.747 4.640 -0.000 0.000 0.206 205 D C 0.967 177.289 176.300 0.036 0.000 1.046 205 D CA -0.078 53.940 54.000 0.031 0.000 0.865 205 D CB 0.173 40.993 40.800 0.033 0.000 0.969 205 D HN 0.224 nan 8.370 nan 0.000 0.509 206 I N -1.520 119.078 120.570 0.048 0.000 2.797 206 I HA 0.655 4.825 4.170 -0.000 0.000 0.307 206 I C -0.312 175.830 176.117 0.043 0.000 1.033 206 I CA -0.738 60.594 61.300 0.054 0.000 1.071 206 I CB 2.201 40.249 38.000 0.081 0.000 1.255 206 I HN -0.163 nan 8.210 nan 0.000 0.445 207 T N -0.570 114.006 114.554 0.037 0.000 2.864 207 T HA 0.382 4.732 4.350 -0.000 0.000 0.289 207 T C 0.337 175.047 174.700 0.016 0.000 1.082 207 T CA -0.724 61.383 62.100 0.013 0.000 1.009 207 T CB 1.483 70.355 68.868 0.007 0.000 1.234 207 T HN 0.741 nan 8.240 nan 0.000 0.526 208 N N 0.332 119.027 118.700 -0.010 0.000 2.104 208 N HA -0.119 4.621 4.740 -0.000 0.000 0.190 208 N C 1.982 177.514 175.510 0.036 0.000 1.024 208 N CA 1.378 54.428 53.050 -0.000 0.000 0.853 208 N CB -0.170 38.303 38.487 -0.024 0.000 1.008 208 N HN 0.522 nan 8.380 nan 0.000 0.424 209 S N 0.863 116.581 115.700 0.029 0.000 2.370 209 S HA -0.136 4.334 4.470 -0.000 0.000 0.226 209 S C 1.913 176.547 174.600 0.057 0.000 1.033 209 S CA 1.143 59.368 58.200 0.042 0.000 1.011 209 S CB -0.180 63.032 63.200 0.021 0.000 0.852 209 S HN 0.314 nan 8.310 nan 0.000 0.457 210 M N 0.546 120.176 119.600 0.050 0.000 2.229 210 M HA -0.073 4.407 4.480 -0.000 0.000 0.264 210 M C 2.432 178.780 176.300 0.079 0.000 1.063 210 M CA 1.147 56.481 55.300 0.057 0.000 1.114 210 M CB -0.298 32.332 32.600 0.050 0.000 1.387 210 M HN 0.203 nan 8.290 nan 0.000 0.420 211 R N 0.597 121.149 120.500 0.088 0.000 2.075 211 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 211 R C 2.215 178.583 176.300 0.112 0.000 1.126 211 R CA 1.466 57.632 56.100 0.110 0.000 0.963 211 R CB -0.229 30.140 30.300 0.116 0.000 0.858 211 R HN 0.341 nan 8.270 nan 0.000 0.435 212 A N 1.315 124.200 122.820 0.108 0.000 1.883 212 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 212 A C 2.150 179.814 177.584 0.133 0.000 1.186 212 A CA 1.604 53.717 52.037 0.127 0.000 0.624 212 A CB -0.585 18.515 19.000 0.168 0.000 0.822 212 A HN 0.365 nan 8.150 nan 0.000 0.444 213 I N -0.995 119.649 120.570 0.124 0.000 2.226 213 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 213 I C 2.451 178.670 176.117 0.170 0.000 1.100 213 I CA 1.333 62.710 61.300 0.128 0.000 1.374 213 I CB -0.282 37.768 38.000 0.084 0.000 1.057 213 I HN 0.423 nan 8.210 nan 0.000 0.413 214 L N 0.354 121.673 121.223 0.161 0.000 2.017 214 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 214 L C 2.394 179.439 176.870 0.291 0.000 1.073 214 L CA 1.786 56.765 54.840 0.231 0.000 0.745 214 L CB -0.406 41.758 42.059 0.176 0.000 0.894 214 L HN -0.038 nan 8.230 nan 0.000 0.432 215 V N -0.139 119.885 119.914 0.183 0.000 2.343 215 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 215 V C 2.292 178.454 176.094 0.114 0.000 1.051 215 V CA 1.980 64.354 62.300 0.124 0.000 1.036 215 V CB -0.804 31.056 31.823 0.062 0.000 0.654 215 V HN 0.596 nan 8.190 nan 0.000 0.451 216 D N -1.217 119.262 120.400 0.132 0.000 2.123 216 D HA -0.284 4.356 4.640 -0.000 0.000 0.196 216 D C 1.890 178.292 176.300 0.170 0.000 0.992 216 D CA 1.635 55.709 54.000 0.124 0.000 0.833 216 D CB -0.213 40.666 40.800 0.133 0.000 0.954 216 D HN 0.564 nan 8.370 nan 0.000 0.455 217 W N 0.695 122.025 121.300 0.050 0.000 2.388 217 W HA -0.031 4.629 4.660 -0.000 0.000 0.294 217 W C 1.600 178.156 176.519 0.060 0.000 1.212 217 W CA 0.988 58.366 57.345 0.054 0.000 1.271 217 W CB -0.274 29.224 29.460 0.063 0.000 1.126 217 W HN 0.027 nan 8.180 nan 0.000 0.535 218 L N -0.241 120.966 121.223 -0.026 0.000 2.141 218 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 218 L C 2.232 179.000 176.870 -0.170 0.000 1.094 218 L CA 0.864 55.580 54.840 -0.208 0.000 0.763 218 L CB -1.022 41.036 42.059 -0.002 0.000 0.908 218 L HN -0.147 nan 8.230 nan 0.000 0.437 219 V N -0.047 119.822 119.914 -0.075 0.000 2.295 219 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 219 V C 2.351 178.396 176.094 -0.081 0.000 1.049 219 V CA 1.819 64.097 62.300 -0.037 0.000 1.024 219 V CB -0.462 31.373 31.823 0.020 0.000 0.648 219 V HN 0.469 nan 8.190 nan 0.000 0.447 220 E N -0.107 120.017 120.200 -0.126 0.000 2.058 220 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 220 E C 2.265 178.705 176.600 -0.265 0.000 0.997 220 E CA 1.648 57.953 56.400 -0.158 0.000 0.801 220 E CB -0.293 29.326 29.700 -0.136 0.000 0.746 220 E HN 0.452 nan 8.360 nan 0.000 0.450 221 V N 0.905 120.557 119.914 -0.436 0.000 2.332 221 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 221 V C 2.363 178.313 176.094 -0.239 0.000 1.055 221 V CA 2.023 64.049 62.300 -0.455 0.000 1.038 221 V CB -0.997 30.471 31.823 -0.591 0.000 0.651 221 V HN 0.431 nan 8.190 nan 0.000 0.450 222 G N -0.676 108.045 108.800 -0.132 0.000 2.422 222 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 222 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 222 G C 1.507 176.394 174.900 -0.020 0.000 1.146 222 G CA 0.633 45.722 45.100 -0.018 0.000 0.769 222 G HN 0.464 nan 8.290 nan 0.000 0.547 223 E N 0.374 120.537 120.200 -0.062 0.000 2.072 223 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 223 E C 2.389 178.930 176.600 -0.098 0.000 0.982 223 E CA 0.824 57.191 56.400 -0.055 0.000 0.803 223 E CB -0.237 29.434 29.700 -0.047 0.000 0.755 223 E HN 0.396 nan 8.360 nan 0.000 0.453 224 E N -0.170 119.910 120.200 -0.200 0.000 2.110 224 E HA -0.129 4.220 4.350 -0.000 0.000 0.193 224 E C 0.984 177.413 176.600 -0.285 0.000 0.988 224 E CA 1.106 57.315 56.400 -0.319 0.000 0.804 224 E CB -0.155 29.218 29.700 -0.546 0.000 0.745 224 E HN 0.404 nan 8.360 nan 0.000 0.458 225 Y N -0.786 119.465 120.300 -0.082 0.000 2.555 225 Y HA 0.220 4.770 4.550 -0.000 0.000 0.259 225 Y C -0.082 175.795 175.900 -0.039 0.000 1.179 225 Y CA -0.670 57.383 58.100 -0.078 0.000 1.230 225 Y CB 0.606 38.982 38.460 -0.140 0.000 1.146 225 Y HN -0.220 nan 8.280 nan 0.000 0.526 226 K N 1.085 121.538 120.400 0.088 0.000 3.257 226 K HA -0.181 4.139 4.320 -0.000 0.000 0.270 226 K C -1.055 175.595 176.600 0.083 0.000 0.984 226 K CA 0.476 56.800 56.287 0.063 0.000 0.739 226 K CB -1.812 30.718 32.500 0.049 0.000 1.351 226 K HN 0.390 nan 8.250 nan 0.000 0.463 227 L N 0.764 122.044 121.223 0.094 0.000 2.379 227 L HA 0.273 4.613 4.340 -0.000 0.000 0.269 227 L C 1.115 178.045 176.870 0.101 0.000 1.084 227 L CA -1.122 53.782 54.840 0.107 0.000 0.802 227 L CB 0.926 43.062 42.059 0.127 0.000 1.175 227 L HN 0.168 nan 8.230 nan 0.000 0.448 228 Q N 1.239 121.101 119.800 0.104 0.000 2.432 228 Q HA -0.052 4.288 4.340 -0.000 0.000 0.264 228 Q C 0.649 176.727 176.000 0.131 0.000 1.035 228 Q CA 0.090 55.958 55.803 0.109 0.000 0.908 228 Q CB 0.439 29.234 28.738 0.095 0.000 1.280 228 Q HN 0.492 nan 8.270 nan 0.000 0.455 229 N N 1.626 120.418 118.700 0.153 0.000 2.149 229 N HA -0.229 4.511 4.740 -0.000 0.000 0.188 229 N C 1.341 176.971 175.510 0.199 0.000 1.019 229 N CA 1.670 54.837 53.050 0.195 0.000 0.857 229 N CB 0.142 38.754 38.487 0.208 0.000 0.997 229 N HN 0.568 nan 8.380 nan 0.000 0.426 230 E N -0.340 119.929 120.200 0.114 0.000 2.118 230 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 230 E C 1.595 178.266 176.600 0.118 0.000 0.992 230 E CA 1.752 58.204 56.400 0.086 0.000 0.804 230 E CB -0.726 29.015 29.700 0.068 0.000 0.741 230 E HN 0.383 nan 8.360 nan 0.000 0.458 231 T N 1.307 115.931 114.554 0.118 0.000 2.759 231 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 231 T C 1.768 176.501 174.700 0.055 0.000 1.042 231 T CA 1.165 63.323 62.100 0.097 0.000 1.140 231 T CB -0.302 68.638 68.868 0.119 0.000 0.864 231 T HN 0.181 nan 8.240 nan 0.000 0.455 232 L N -0.020 121.259 121.223 0.094 0.000 2.017 232 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 232 L C 2.500 179.362 176.870 -0.013 0.000 1.073 232 L CA 1.935 56.803 54.840 0.047 0.000 0.745 232 L CB -0.377 41.728 42.059 0.076 0.000 0.894 232 L HN 0.325 nan 8.230 nan 0.000 0.432 233 H N -0.382 118.663 119.070 -0.041 0.000 2.353 233 H HA -0.154 4.402 4.556 -0.000 0.000 0.300 233 H C 2.233 177.472 175.328 -0.148 0.000 1.090 233 H CA 1.768 57.779 56.048 -0.062 0.000 1.327 233 H CB -0.160 29.586 29.762 -0.026 0.000 1.383 233 H HN 0.246 nan 8.280 nan 0.000 0.508 234 L N -0.403 120.763 121.223 -0.095 0.000 2.017 234 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 234 L C 2.714 179.073 176.870 -0.851 0.000 1.073 234 L CA 1.024 55.592 54.840 -0.454 0.000 0.745 234 L CB -0.581 41.231 42.059 -0.412 0.000 0.894 234 L HN 0.339 nan 8.230 nan 0.000 0.432 235 A N -0.498 122.015 122.820 -0.512 0.000 1.940 235 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 235 A C 2.319 179.786 177.584 -0.194 0.000 1.176 235 A CA 1.912 53.737 52.037 -0.352 0.000 0.631 235 A CB -0.789 18.142 19.000 -0.114 0.000 0.814 235 A HN 0.226 nan 8.150 nan 0.000 0.446 236 V N 1.155 120.980 119.914 -0.148 0.000 2.379 236 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 236 V C 2.537 178.616 176.094 -0.025 0.000 1.044 236 V CA 1.900 64.164 62.300 -0.058 0.000 1.036 236 V CB -0.917 30.861 31.823 -0.076 0.000 0.664 236 V HN 0.797 nan 8.190 nan 0.000 0.453 237 N N 0.138 118.796 118.700 -0.070 0.000 2.104 237 N HA -0.247 4.493 4.740 -0.000 0.000 0.190 237 N C 1.930 177.511 175.510 0.118 0.000 1.024 237 N CA 2.014 55.068 53.050 0.007 0.000 0.853 237 N CB -0.231 38.246 38.487 -0.017 0.000 1.008 237 N HN 0.482 nan 8.380 nan 0.000 0.424 238 Y N 1.223 121.509 120.300 -0.025 0.000 2.200 238 Y HA 0.002 4.552 4.550 -0.000 0.000 0.290 238 Y C 2.529 178.419 175.900 -0.016 0.000 1.137 238 Y CA 0.221 58.296 58.100 -0.042 0.000 1.163 238 Y CB -0.823 37.587 38.460 -0.083 0.000 0.988 238 Y HN 0.048 nan 8.280 nan 0.000 0.518 239 I N -0.086 120.567 120.570 0.139 0.000 2.226 239 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 239 I C 1.938 178.095 176.117 0.066 0.000 1.100 239 I CA 1.507 62.861 61.300 0.090 0.000 1.374 239 I CB -0.309 37.735 38.000 0.073 0.000 1.057 239 I HN 0.084 nan 8.210 nan 0.000 0.413 240 D N 0.678 121.108 120.400 0.050 0.000 2.144 240 D HA -0.128 4.511 4.640 -0.000 0.000 0.200 240 D C 2.369 178.550 176.300 -0.199 0.000 0.978 240 D CA 1.146 55.122 54.000 -0.039 0.000 0.833 240 D CB -0.150 40.726 40.800 0.126 0.000 0.961 240 D HN 0.290 nan 8.370 nan 0.000 0.470 241 R N -0.529 119.945 120.500 -0.043 0.000 2.090 241 R HA -0.026 4.314 4.340 -0.000 0.000 0.228 241 R C 2.221 178.472 176.300 -0.081 0.000 1.110 241 R CA 0.463 56.529 56.100 -0.057 0.000 0.973 241 R CB -0.355 29.953 30.300 0.013 0.000 0.869 241 R HN 0.145 nan 8.270 nan 0.000 0.440 242 F N 1.247 121.103 119.950 -0.157 0.000 2.102 242 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 242 F C 1.713 177.389 175.800 -0.207 0.000 1.105 242 F CA 1.429 59.336 58.000 -0.154 0.000 1.239 242 F CB 0.002 38.934 39.000 -0.112 0.000 0.991 242 F HN -0.100 nan 8.300 nan 0.000 0.474 243 L N -0.765 120.378 121.223 -0.133 0.000 2.465 243 L HA -0.131 4.208 4.340 -0.000 0.000 0.224 243 L C 2.196 178.713 176.870 -0.589 0.000 1.145 243 L CA 0.607 55.251 54.840 -0.326 0.000 0.834 243 L CB -0.641 41.216 42.059 -0.336 0.000 0.944 243 L HN 0.065 nan 8.230 nan 0.000 0.451 244 S N -0.729 114.605 115.700 -0.610 0.000 2.453 244 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 244 S C 1.840 176.319 174.600 -0.201 0.000 1.005 244 S CA 1.276 59.249 58.200 -0.378 0.000 0.949 244 S CB 0.053 63.105 63.200 -0.247 0.000 0.774 244 S HN 0.614 nan 8.310 nan 0.000 0.510 245 S N -0.721 114.823 115.700 -0.260 0.000 2.733 245 S HA 0.418 4.888 4.470 -0.000 0.000 0.247 245 S C 0.100 174.532 174.600 -0.280 0.000 1.043 245 S CA -0.517 57.547 58.200 -0.227 0.000 1.066 245 S CB 0.277 63.344 63.200 -0.222 0.000 1.045 245 S HN 0.086 nan 8.310 nan 0.000 0.586 246 M N 2.011 121.400 119.600 -0.352 0.000 2.263 246 M HA 0.485 4.965 4.480 -0.000 0.000 0.295 246 M C -0.874 175.329 176.300 -0.162 0.000 1.028 246 M CA -0.232 54.860 55.300 -0.346 0.000 0.921 246 M CB 1.692 33.852 32.600 -0.733 0.000 1.601 246 M HN -0.013 nan 8.290 nan 0.000 0.440 247 S N 2.045 117.696 115.700 -0.083 0.000 2.528 247 S HA 0.593 5.063 4.470 -0.000 0.000 0.277 247 S C -0.196 174.418 174.600 0.023 0.000 1.297 247 S CA -0.464 57.729 58.200 -0.012 0.000 1.052 247 S CB 0.541 63.738 63.200 -0.005 0.000 0.917 247 S HN 0.463 nan 8.310 nan 0.000 0.492 248 V N 4.753 124.703 119.914 0.060 0.000 2.709 248 V HA 0.405 4.525 4.120 -0.000 0.000 0.308 248 V C -0.573 175.562 176.094 0.069 0.000 1.062 248 V CA -0.960 61.391 62.300 0.085 0.000 0.901 248 V CB 1.811 33.715 31.823 0.133 0.000 1.003 248 V HN 0.578 nan 8.190 nan 0.000 0.425 249 L N 4.277 125.536 121.223 0.061 0.000 2.418 249 L HA 0.425 4.765 4.340 -0.000 0.000 0.265 249 L C 1.936 178.841 176.870 0.059 0.000 1.143 249 L CA 0.166 55.038 54.840 0.053 0.000 0.809 249 L CB 0.794 42.881 42.059 0.046 0.000 1.124 249 L HN 0.819 nan 8.230 nan 0.000 0.456 250 R N 1.471 122.001 120.500 0.051 0.000 2.117 250 R HA -0.142 4.198 4.340 -0.000 0.000 0.243 250 R C 1.344 177.677 176.300 0.056 0.000 1.143 250 R CA 1.584 57.714 56.100 0.048 0.000 0.968 250 R CB -0.875 29.446 30.300 0.034 0.000 0.863 250 R HN 0.754 nan 8.270 nan 0.000 0.444 251 G N 0.574 109.411 108.800 0.062 0.000 2.679 251 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.212 251 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.212 251 G C 1.108 176.112 174.900 0.173 0.000 1.137 251 G CA 0.069 45.222 45.100 0.089 0.000 0.787 251 G HN 0.184 nan 8.290 nan 0.000 0.534 252 K N -0.393 120.078 120.400 0.120 0.000 2.373 252 K HA 0.242 4.562 4.320 -0.000 0.000 0.200 252 K C 1.850 178.464 176.600 0.024 0.000 1.054 252 K CA -0.434 55.895 56.287 0.070 0.000 1.065 252 K CB 0.178 32.697 32.500 0.032 0.000 0.886 252 K HN 0.252 nan 8.250 nan 0.000 0.546 253 L N 2.286 123.547 121.223 0.063 0.000 2.043 253 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 253 L C 2.314 179.209 176.870 0.041 0.000 1.075 253 L CA 1.975 56.849 54.840 0.056 0.000 0.752 253 L CB -0.387 41.714 42.059 0.070 0.000 0.891 253 L HN 0.236 nan 8.230 nan 0.000 0.432 254 Q N -1.472 118.370 119.800 0.070 0.000 2.172 254 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 254 Q C 2.172 178.205 176.000 0.054 0.000 0.964 254 Q CA 1.236 57.084 55.803 0.074 0.000 0.855 254 Q CB -0.092 28.657 28.738 0.019 0.000 0.918 254 Q HN 0.494 nan 8.270 nan 0.000 0.444 255 L N 0.007 121.089 121.223 -0.236 0.000 2.083 255 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 255 L C 2.024 178.718 176.870 -0.293 0.000 1.083 255 L CA 1.314 55.802 54.840 -0.587 0.000 0.752 255 L CB -0.467 40.969 42.059 -1.039 0.000 0.899 255 L HN 0.046 nan 8.230 nan 0.000 0.433 256 V N -0.208 119.571 119.914 -0.225 0.000 2.295 256 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 256 V C 2.603 178.599 176.094 -0.164 0.000 1.049 256 V CA 1.764 63.894 62.300 -0.283 0.000 1.024 256 V CB -1.632 30.040 31.823 -0.253 0.000 0.648 256 V HN 0.592 nan 8.190 nan 0.000 0.447 257 G N -0.430 108.363 108.800 -0.011 0.000 2.418 257 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 257 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 257 G C 1.692 176.680 174.900 0.146 0.000 1.158 257 G CA 1.540 46.707 45.100 0.111 0.000 0.771 257 G HN 0.469 nan 8.290 nan 0.000 0.545 258 T N 1.745 116.409 114.554 0.183 0.000 2.674 258 T HA -0.030 4.320 4.350 -0.000 0.000 0.265 258 T C 2.826 177.480 174.700 -0.077 0.000 1.039 258 T CA 1.663 63.876 62.100 0.189 0.000 1.150 258 T CB -0.439 68.576 68.868 0.246 0.000 0.864 258 T HN 0.369 nan 8.240 nan 0.000 0.427 259 A N 1.374 124.111 122.820 -0.139 0.000 1.933 259 A HA 0.160 4.479 4.320 -0.000 0.000 0.218 259 A C 2.634 180.102 177.584 -0.194 0.000 1.175 259 A CA 1.836 53.744 52.037 -0.215 0.000 0.628 259 A CB -1.068 17.788 19.000 -0.241 0.000 0.814 259 A HN 0.513 nan 8.150 nan 0.000 0.444 260 A N -1.184 121.563 122.820 -0.122 0.000 1.902 260 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 260 A C 2.161 179.756 177.584 0.019 0.000 1.181 260 A CA 2.177 54.221 52.037 0.013 0.000 0.623 260 A CB -0.447 18.577 19.000 0.041 0.000 0.818 260 A HN 0.494 nan 8.150 nan 0.000 0.443 261 M N -0.920 118.648 119.600 -0.053 0.000 2.175 261 M HA -0.016 4.464 4.480 -0.000 0.000 0.264 261 M C 1.850 178.003 176.300 -0.245 0.000 1.063 261 M CA 1.252 56.530 55.300 -0.037 0.000 1.119 261 M CB -0.557 32.117 32.600 0.123 0.000 1.377 261 M HN 0.373 nan 8.290 nan 0.000 0.415 262 L N -0.165 120.641 121.223 -0.695 0.000 2.012 262 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 262 L C 2.024 178.733 176.870 -0.268 0.000 1.073 262 L CA 1.976 56.291 54.840 -0.875 0.000 0.748 262 L CB -0.927 40.608 42.059 -0.874 0.000 0.891 262 L HN 0.390 nan 8.230 nan 0.000 0.431 263 L N -0.719 120.421 121.223 -0.137 0.000 2.046 263 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 263 L C 2.647 179.628 176.870 0.185 0.000 1.077 263 L CA 1.166 56.010 54.840 0.006 0.000 0.747 263 L CB -0.870 41.160 42.059 -0.049 0.000 0.896 263 L HN 0.387 nan 8.230 nan 0.000 0.432 264 A N -0.786 122.174 122.820 0.233 0.000 1.933 264 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 264 A C 2.497 180.208 177.584 0.212 0.000 1.175 264 A CA 1.990 54.162 52.037 0.225 0.000 0.628 264 A CB -0.522 18.479 19.000 0.001 0.000 0.814 264 A HN 0.374 nan 8.150 nan 0.000 0.444 265 S N -0.141 115.652 115.700 0.155 0.000 2.368 265 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 265 S C 1.934 176.624 174.600 0.151 0.000 1.029 265 S CA 1.570 59.874 58.200 0.173 0.000 0.988 265 S CB -0.231 63.118 63.200 0.249 0.000 0.838 265 S HN 0.628 nan 8.310 nan 0.000 0.462 266 K N 0.160 120.641 120.400 0.135 0.000 2.097 266 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 266 K C 1.844 178.533 176.600 0.148 0.000 1.049 266 K CA 1.296 57.655 56.287 0.119 0.000 0.933 266 K CB -0.263 32.295 32.500 0.096 0.000 0.717 266 K HN 0.346 nan 8.250 nan 0.000 0.442 267 F N 1.582 121.572 119.950 0.066 0.000 2.163 267 F HA -0.134 4.393 4.527 -0.000 0.000 0.297 267 F C 2.212 178.045 175.800 0.055 0.000 1.094 267 F CA 1.442 59.486 58.000 0.074 0.000 1.290 267 F CB 0.245 39.321 39.000 0.126 0.000 1.017 267 F HN -0.078 nan 8.300 nan 0.000 0.483 268 E N -0.124 120.159 120.200 0.139 0.000 2.290 268 E HA 0.057 4.407 4.350 -0.000 0.000 0.199 268 E C 0.362 176.964 176.600 0.002 0.000 0.912 268 E CA 0.128 56.557 56.400 0.047 0.000 0.924 268 E CB -0.044 29.773 29.700 0.194 0.000 0.901 268 E HN 0.158 nan 8.360 nan 0.000 0.487 269 E N 0.540 120.764 120.200 0.040 0.000 2.373 269 E HA 0.072 4.422 4.350 -0.000 0.000 0.263 269 E C 1.311 177.879 176.600 -0.054 0.000 1.073 269 E CA -0.031 56.383 56.400 0.025 0.000 0.894 269 E CB 0.983 30.731 29.700 0.080 0.000 1.008 269 E HN 0.211 nan 8.360 nan 0.000 0.420 270 I N 0.865 121.376 120.570 -0.099 0.000 2.202 270 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 270 I C 0.212 176.022 176.117 -0.512 0.000 1.091 270 I CA 1.283 62.402 61.300 -0.302 0.000 1.368 270 I CB 0.027 37.839 38.000 -0.314 0.000 1.058 270 I HN 0.361 nan 8.210 nan 0.000 0.410 271 Y N 1.441 121.749 120.300 0.014 0.000 2.327 271 Y HA 0.400 4.950 4.550 -0.000 0.000 0.325 271 Y C -2.260 173.654 175.900 0.024 0.000 0.999 271 Y CA -2.921 55.188 58.100 0.015 0.000 1.195 271 Y CB 0.341 38.806 38.460 0.007 0.000 1.132 271 Y HN -0.066 nan 8.280 nan 0.000 0.455 272 P HA 0.257 nan 4.420 nan 0.000 0.276 272 P C -2.652 174.713 177.300 0.108 0.000 1.244 272 P CA -1.627 61.561 63.100 0.148 0.000 0.801 272 P CB 0.503 32.298 31.700 0.158 0.000 1.006 273 P HA 0.047 nan 4.420 nan 0.000 0.266 273 P C 0.180 177.498 177.300 0.029 0.000 1.195 273 P CA 0.136 63.146 63.100 -0.151 0.000 0.768 273 P CB 0.188 31.497 31.700 -0.651 0.000 0.838 274 E N 1.108 121.290 120.200 -0.031 0.000 2.425 274 E HA 0.004 4.354 4.350 -0.000 0.000 0.258 274 E C 0.471 177.117 176.600 0.076 0.000 1.151 274 E CA -0.754 55.663 56.400 0.028 0.000 0.958 274 E CB 0.231 29.929 29.700 -0.003 0.000 0.968 274 E HN 0.062 nan 8.360 nan 0.000 0.451 275 V N 1.640 121.605 119.914 0.085 0.000 2.407 275 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 275 V C 2.380 178.480 176.094 0.010 0.000 1.055 275 V CA 2.355 64.721 62.300 0.109 0.000 1.049 275 V CB -1.120 30.728 31.823 0.041 0.000 0.662 275 V HN 0.859 nan 8.190 nan 0.000 0.455 276 A N -0.085 122.664 122.820 -0.117 0.000 1.948 276 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 276 A C 2.198 179.310 177.584 -0.787 0.000 1.177 276 A CA 1.829 53.637 52.037 -0.382 0.000 0.636 276 A CB -0.379 18.464 19.000 -0.262 0.000 0.815 276 A HN 0.605 nan 8.150 nan 0.000 0.449 277 E N -0.721 119.220 120.200 -0.432 0.000 2.077 277 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 277 E C 1.733 178.189 176.600 -0.240 0.000 0.989 277 E CA 1.173 57.352 56.400 -0.367 0.000 0.800 277 E CB -0.493 28.844 29.700 -0.606 0.000 0.746 277 E HN 0.726 nan 8.360 nan 0.000 0.452 278 F N 0.931 120.823 119.950 -0.096 0.000 2.234 278 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 278 F C 2.485 178.338 175.800 0.088 0.000 1.087 278 F CA 0.612 58.647 58.000 0.058 0.000 1.340 278 F CB -0.491 38.531 39.000 0.037 0.000 1.031 278 F HN -0.164 nan 8.300 nan 0.000 0.500 279 V N -0.186 119.792 119.914 0.106 0.000 2.358 279 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 279 V C 2.093 178.264 176.094 0.128 0.000 1.047 279 V CA 2.057 64.407 62.300 0.083 0.000 1.035 279 V CB -1.199 30.605 31.823 -0.032 0.000 0.658 279 V HN 0.517 nan 8.190 nan 0.000 0.452 280 Y N 0.918 121.327 120.300 0.182 0.000 2.293 280 Y HA -0.059 4.491 4.550 -0.000 0.000 0.291 280 Y C 2.283 178.294 175.900 0.184 0.000 1.137 280 Y CA 1.131 59.325 58.100 0.158 0.000 1.202 280 Y CB -1.117 37.408 38.460 0.110 0.000 0.990 280 Y HN 0.344 nan 8.280 nan 0.000 0.537 281 I N 0.257 121.058 120.570 0.384 0.000 2.756 281 I HA -0.121 4.049 4.170 -0.000 0.000 0.262 281 I C 1.875 178.287 176.117 0.491 0.000 1.225 281 I CA 1.538 63.067 61.300 0.382 0.000 1.472 281 I CB -0.813 37.380 38.000 0.321 0.000 1.094 281 I HN 0.293 nan 8.210 nan 0.000 0.454 282 T N -2.957 111.839 114.554 0.403 0.000 3.169 282 T HA 0.084 4.434 4.350 -0.000 0.000 0.250 282 T C 0.429 175.178 174.700 0.081 0.000 1.111 282 T CA 0.090 62.333 62.100 0.237 0.000 1.010 282 T CB -0.622 68.406 68.868 0.266 0.000 0.984 282 T HN 0.425 nan 8.240 nan 0.000 0.537 283 D N 1.812 122.295 120.400 0.139 0.000 2.772 283 D HA -0.137 4.503 4.640 -0.000 0.000 0.233 283 D C -0.153 176.171 176.300 0.041 0.000 1.143 283 D CA 1.250 55.298 54.000 0.080 0.000 0.700 283 D CB -1.951 38.866 40.800 0.029 0.000 1.076 283 D HN 0.568 nan 8.370 nan 0.000 0.430 284 D N -2.663 117.785 120.400 0.081 0.000 2.811 284 D HA -0.223 4.417 4.640 -0.000 0.000 0.231 284 D C 1.439 177.713 176.300 -0.043 0.000 1.157 284 D CA 1.603 55.636 54.000 0.055 0.000 0.716 284 D CB -1.832 39.010 40.800 0.069 0.000 1.077 284 D HN 0.638 nan 8.370 nan 0.000 0.428 285 T N -4.038 110.416 114.554 -0.167 0.000 2.985 285 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 285 T C 0.706 175.114 174.700 -0.487 0.000 1.076 285 T CA 0.785 62.645 62.100 -0.400 0.000 1.135 285 T CB 0.082 68.575 68.868 -0.624 0.000 0.890 285 T HN 0.233 nan 8.240 nan 0.000 0.480 286 Y N 0.521 120.841 120.300 0.034 0.000 2.570 286 Y HA 0.632 5.182 4.550 -0.000 0.000 0.345 286 Y C 0.474 176.398 175.900 0.040 0.000 1.014 286 Y CA -1.617 56.502 58.100 0.032 0.000 1.063 286 Y CB 1.438 39.917 38.460 0.031 0.000 1.272 286 Y HN -0.133 nan 8.280 nan 0.000 0.477 287 T N 0.880 115.561 114.554 0.211 0.000 2.902 287 T HA 0.212 4.562 4.350 -0.000 0.000 0.280 287 T C 1.140 175.897 174.700 0.095 0.000 0.992 287 T CA -0.816 61.357 62.100 0.121 0.000 1.015 287 T CB 1.095 70.016 68.868 0.087 0.000 1.044 287 T HN 0.558 nan 8.240 nan 0.000 0.520 288 K N 0.761 121.199 120.400 0.063 0.000 2.063 288 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 288 K C 2.167 178.781 176.600 0.024 0.000 1.048 288 K CA 1.529 57.838 56.287 0.037 0.000 0.928 288 K CB -0.036 32.478 32.500 0.023 0.000 0.713 288 K HN 0.423 nan 8.250 nan 0.000 0.442 289 K N 0.687 121.102 120.400 0.025 0.000 2.026 289 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 289 K C 2.267 178.869 176.600 0.003 0.000 1.048 289 K CA 1.539 57.833 56.287 0.011 0.000 0.929 289 K CB -0.068 32.441 32.500 0.015 0.000 0.713 289 K HN 0.218 nan 8.250 nan 0.000 0.439 290 Q N 0.344 120.153 119.800 0.015 0.000 2.061 290 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 290 Q C 2.214 178.181 176.000 -0.055 0.000 0.984 290 Q CA 1.586 57.382 55.803 -0.011 0.000 0.846 290 Q CB -0.145 28.602 28.738 0.015 0.000 0.902 290 Q HN 0.126 nan 8.270 nan 0.000 0.421 291 V N 0.630 120.522 119.914 -0.037 0.000 2.358 291 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 291 V C 2.092 178.146 176.094 -0.066 0.000 1.047 291 V CA 1.231 63.493 62.300 -0.062 0.000 1.035 291 V CB -0.396 31.424 31.823 -0.006 0.000 0.658 291 V HN 0.269 nan 8.190 nan 0.000 0.452 292 L N -0.376 120.826 121.223 -0.036 0.000 2.141 292 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 292 L C 2.516 179.374 176.870 -0.020 0.000 1.094 292 L CA 1.698 56.520 54.840 -0.030 0.000 0.763 292 L CB -0.969 41.079 42.059 -0.018 0.000 0.908 292 L HN 0.231 nan 8.230 nan 0.000 0.437 293 R N -1.740 118.747 120.500 -0.021 0.000 2.073 293 R HA -0.141 4.199 4.340 -0.000 0.000 0.229 293 R C 2.120 178.424 176.300 0.007 0.000 1.120 293 R CA 1.287 57.388 56.100 0.001 0.000 0.967 293 R CB -0.340 29.956 30.300 -0.007 0.000 0.862 293 R HN 0.208 nan 8.270 nan 0.000 0.436 294 M N 1.339 120.905 119.600 -0.057 0.000 2.213 294 M HA -0.153 4.327 4.480 -0.000 0.000 0.263 294 M C 1.898 178.115 176.300 -0.139 0.000 1.062 294 M CA 1.640 56.871 55.300 -0.116 0.000 1.105 294 M CB -0.170 32.312 32.600 -0.197 0.000 1.385 294 M HN 0.069 nan 8.290 nan 0.000 0.417 295 E N -1.498 118.636 120.200 -0.110 0.000 2.051 295 E HA -0.306 4.044 4.350 -0.000 0.000 0.192 295 E C 2.010 178.548 176.600 -0.103 0.000 0.991 295 E CA 1.703 58.026 56.400 -0.128 0.000 0.799 295 E CB -0.302 29.340 29.700 -0.097 0.000 0.748 295 E HN 0.726 nan 8.360 nan 0.000 0.449 296 H N -0.015 118.985 119.070 -0.117 0.000 2.321 296 H HA -0.145 4.411 4.556 -0.000 0.000 0.300 296 H C 1.994 177.270 175.328 -0.087 0.000 1.087 296 H CA 1.820 57.813 56.048 -0.091 0.000 1.319 296 H CB -0.249 29.491 29.762 -0.037 0.000 1.379 296 H HN 0.227 nan 8.280 nan 0.000 0.501 297 L N -0.170 121.046 121.223 -0.011 0.000 2.046 297 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 297 L C 2.317 179.202 176.870 0.024 0.000 1.077 297 L CA 1.335 56.179 54.840 0.007 0.000 0.747 297 L CB -0.771 41.349 42.059 0.102 0.000 0.896 297 L HN 0.242 nan 8.230 nan 0.000 0.432 298 V N -0.541 119.332 119.914 -0.069 0.000 2.427 298 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 298 V C 2.557 178.521 176.094 -0.217 0.000 1.051 298 V CA 1.780 64.023 62.300 -0.095 0.000 1.048 298 V CB -0.476 31.139 31.823 -0.346 0.000 0.666 298 V HN 0.421 nan 8.190 nan 0.000 0.456 299 L N -0.081 120.911 121.223 -0.386 0.000 2.046 299 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 299 L C 2.587 179.148 176.870 -0.514 0.000 1.077 299 L CA 2.092 56.527 54.840 -0.676 0.000 0.747 299 L CB -0.599 40.853 42.059 -1.011 0.000 0.896 299 L HN 0.335 nan 8.230 nan 0.000 0.432 300 K N 0.179 120.367 120.400 -0.354 0.000 2.009 300 K HA -0.176 4.144 4.320 -0.000 0.000 0.210 300 K C 1.966 178.497 176.600 -0.115 0.000 1.049 300 K CA 1.775 57.947 56.287 -0.191 0.000 0.929 300 K CB -0.112 32.274 32.500 -0.189 0.000 0.714 300 K HN 0.061 nan 8.250 nan 0.000 0.440 301 V N 1.600 121.463 119.914 -0.085 0.000 2.490 301 V HA -0.192 3.928 4.120 -0.000 0.000 0.250 301 V C 2.083 178.126 176.094 -0.084 0.000 1.061 301 V CA 1.448 63.699 62.300 -0.082 0.000 1.064 301 V CB -0.273 31.493 31.823 -0.094 0.000 0.670 301 V HN 0.348 nan 8.190 nan 0.000 0.461 302 L N 0.485 121.645 121.223 -0.105 0.000 2.592 302 L HA 0.090 4.430 4.340 -0.000 0.000 0.227 302 L C 1.351 178.156 176.870 -0.109 0.000 1.127 302 L CA 0.845 55.608 54.840 -0.129 0.000 0.884 302 L CB -0.655 41.270 42.059 -0.222 0.000 1.065 302 L HN 0.676 nan 8.230 nan 0.000 0.457 303 T N -3.729 110.777 114.554 -0.080 0.000 4.039 303 T HA -0.328 4.022 4.350 -0.000 0.000 0.352 303 T C 0.384 175.173 174.700 0.148 0.000 0.756 303 T CA 0.601 62.723 62.100 0.038 0.000 1.923 303 T CB -2.804 66.079 68.868 0.026 0.000 1.848 303 T HN 0.328 nan 8.240 nan 0.000 0.835 304 F N -1.032 118.847 119.950 -0.119 0.000 3.069 304 F HA -0.149 4.378 4.527 -0.000 0.000 0.285 304 F C 0.506 176.233 175.800 -0.121 0.000 0.827 304 F CA 1.312 59.241 58.000 -0.119 0.000 1.108 304 F CB -1.363 37.594 39.000 -0.071 0.000 1.252 304 F HN 0.508 nan 8.300 nan 0.000 0.483 305 D N 1.568 121.947 120.400 -0.036 0.000 2.563 305 D HA 0.331 4.970 4.640 -0.000 0.000 0.222 305 D C 1.202 177.408 176.300 -0.157 0.000 1.145 305 D CA -0.045 53.926 54.000 -0.048 0.000 1.001 305 D CB 0.226 41.011 40.800 -0.025 0.000 1.049 305 D HN 0.331 nan 8.370 nan 0.000 0.515 306 L N 0.245 121.332 121.223 -0.227 0.000 2.513 306 L HA 0.188 4.528 4.340 -0.000 0.000 0.222 306 L C 1.476 178.045 176.870 -0.503 0.000 1.096 306 L CA 0.115 54.695 54.840 -0.433 0.000 0.857 306 L CB 0.264 41.998 42.059 -0.542 0.000 1.026 306 L HN 0.147 nan 8.230 nan 0.000 0.469 307 A N 1.311 123.914 122.820 -0.361 0.000 3.077 307 A HA 0.550 4.870 4.320 -0.000 0.000 0.255 307 A C 0.709 178.283 177.584 -0.017 0.000 1.728 307 A CA -0.174 51.751 52.037 -0.188 0.000 1.383 307 A CB -0.790 18.326 19.000 0.193 0.000 1.097 307 A HN 0.205 nan 8.150 nan 0.000 0.634 308 A N 1.767 124.572 122.820 -0.025 0.000 2.354 308 A HA 0.636 4.956 4.320 -0.000 0.000 0.269 308 A C -2.500 175.112 177.584 0.046 0.000 1.109 308 A CA -1.453 50.604 52.037 0.034 0.000 0.800 308 A CB -0.023 19.021 19.000 0.073 0.000 1.045 308 A HN 0.422 nan 8.150 nan 0.000 0.489 309 P HA 0.311 nan 4.420 nan 0.000 0.271 309 P C -0.042 177.339 177.300 0.134 0.000 1.218 309 P CA 0.174 63.323 63.100 0.081 0.000 0.780 309 P CB 0.946 32.743 31.700 0.161 0.000 0.901 310 T N -2.296 112.335 114.554 0.128 0.000 2.887 310 T HA 0.291 4.641 4.350 -0.000 0.000 0.292 310 T C 0.945 175.755 174.700 0.183 0.000 1.087 310 T CA -0.743 61.442 62.100 0.142 0.000 1.009 310 T CB 0.573 69.481 68.868 0.067 0.000 1.203 310 T HN -0.045 nan 8.240 nan 0.000 0.518 311 V N 1.380 121.386 119.914 0.153 0.000 2.332 311 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 311 V C 2.792 178.834 176.094 -0.087 0.000 1.055 311 V CA 2.486 64.833 62.300 0.080 0.000 1.038 311 V CB -1.275 30.618 31.823 0.117 0.000 0.651 311 V HN 0.986 nan 8.190 nan 0.000 0.450 312 N N 0.177 118.679 118.700 -0.329 0.000 2.061 312 N HA -0.242 4.497 4.740 -0.000 0.000 0.193 312 N C 1.922 177.301 175.510 -0.217 0.000 1.030 312 N CA 2.019 54.849 53.050 -0.367 0.000 0.856 312 N CB -0.202 37.957 38.487 -0.547 0.000 1.023 312 N HN 0.584 nan 8.380 nan 0.000 0.424 313 Q N -1.432 118.260 119.800 -0.181 0.000 2.084 313 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 313 Q C 1.746 177.533 176.000 -0.356 0.000 0.978 313 Q CA 1.345 57.010 55.803 -0.231 0.000 0.844 313 Q CB -0.173 28.410 28.738 -0.259 0.000 0.898 313 Q HN 0.425 nan 8.270 nan 0.000 0.426 314 F N 0.384 120.154 119.950 -0.301 0.000 2.163 314 F HA -0.132 4.395 4.527 -0.000 0.000 0.297 314 F C 1.998 177.232 175.800 -0.943 0.000 1.094 314 F CA 0.852 58.518 58.000 -0.557 0.000 1.290 314 F CB -0.216 38.491 39.000 -0.488 0.000 1.017 314 F HN 0.013 nan 8.300 nan 0.000 0.483 315 L N -0.593 120.324 121.223 -0.510 0.000 2.012 315 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 315 L C 2.398 178.723 176.870 -0.909 0.000 1.073 315 L CA 1.820 56.252 54.840 -0.679 0.000 0.748 315 L CB -1.074 40.673 42.059 -0.520 0.000 0.891 315 L HN 0.158 nan 8.230 nan 0.000 0.431 316 T N -1.216 113.041 114.554 -0.495 0.000 2.720 316 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 316 T C 1.878 176.547 174.700 -0.052 0.000 1.037 316 T CA 1.103 63.101 62.100 -0.171 0.000 1.144 316 T CB -0.145 68.704 68.868 -0.032 0.000 0.864 316 T HN 0.300 nan 8.240 nan 0.000 0.444 317 Q N 0.038 119.768 119.800 -0.116 0.000 2.119 317 Q HA -0.038 4.302 4.340 -0.000 0.000 0.201 317 Q C 2.111 178.203 176.000 0.153 0.000 0.972 317 Q CA 1.248 57.072 55.803 0.034 0.000 0.847 317 Q CB -0.501 28.248 28.738 0.018 0.000 0.903 317 Q HN 0.610 nan 8.270 nan 0.000 0.433 318 Y N -0.507 119.732 120.300 -0.102 0.000 2.263 318 Y HA -0.098 4.452 4.550 -0.000 0.000 0.292 318 Y C 2.075 177.966 175.900 -0.016 0.000 1.130 318 Y CA -0.151 57.809 58.100 -0.232 0.000 1.179 318 Y CB -0.843 37.374 38.460 -0.405 0.000 0.998 318 Y HN 0.023 nan 8.280 nan 0.000 0.532 319 F N -0.025 120.096 119.950 0.286 0.000 2.250 319 F HA -0.178 4.349 4.527 -0.000 0.000 0.301 319 F C 2.004 177.939 175.800 0.224 0.000 1.077 319 F CA 0.571 58.767 58.000 0.326 0.000 1.348 319 F CB -1.353 37.812 39.000 0.274 0.000 1.040 319 F HN 0.039 nan 8.300 nan 0.000 0.509 320 L N -1.039 120.401 121.223 0.363 0.000 2.551 320 L HA -0.128 4.212 4.340 -0.000 0.000 0.228 320 L C 1.076 178.003 176.870 0.095 0.000 1.153 320 L CA 0.807 55.767 54.840 0.199 0.000 0.851 320 L CB -0.695 41.448 42.059 0.140 0.000 0.959 320 L HN 0.262 nan 8.230 nan 0.000 0.451 321 H N -0.122 118.972 119.070 0.041 0.000 2.503 321 H HA 0.255 4.811 4.556 -0.000 0.000 0.296 321 H C 0.031 175.389 175.328 0.050 0.000 1.097 321 H CA -0.186 55.841 56.048 -0.035 0.000 1.055 321 H CB 0.557 30.211 29.762 -0.180 0.000 1.580 321 H HN 0.395 nan 8.280 nan 0.000 0.546 322 Q N 1.531 121.462 119.800 0.217 0.000 2.296 322 Q HA 0.183 4.523 4.340 -0.000 0.000 0.257 322 Q C -0.318 175.739 176.000 0.096 0.000 0.942 322 Q CA -0.199 55.737 55.803 0.223 0.000 0.939 322 Q CB 1.328 30.209 28.738 0.237 0.000 1.198 322 Q HN 0.433 nan 8.270 nan 0.000 0.429 323 Q N 3.692 123.538 119.800 0.077 0.000 2.571 323 Q HA 0.327 4.667 4.340 -0.000 0.000 0.243 323 Q C -2.076 173.938 176.000 0.023 0.000 1.055 323 Q CA -1.409 54.412 55.803 0.030 0.000 0.815 323 Q CB 0.919 29.667 28.738 0.016 0.000 1.151 323 Q HN 0.465 nan 8.270 nan 0.000 0.519 324 P HA 0.502 nan 4.420 nan 0.000 0.304 324 P C -0.866 176.442 177.300 0.015 0.000 1.310 324 P CA -0.799 62.307 63.100 0.010 0.000 0.796 324 P CB 0.623 32.320 31.700 -0.005 0.000 1.297 325 A N 0.898 123.723 122.820 0.009 0.000 2.483 325 A HA 0.304 4.624 4.320 -0.000 0.000 0.238 325 A C 0.285 177.844 177.584 -0.042 0.000 1.070 325 A CA 0.112 52.146 52.037 -0.004 0.000 0.770 325 A CB -0.724 18.272 19.000 -0.006 0.000 1.008 325 A HN 0.633 nan 8.150 nan 0.000 0.497 326 N N 1.272 119.924 118.700 -0.080 0.000 2.571 326 N HA 0.140 4.880 4.740 -0.000 0.000 0.286 326 N C 0.157 175.569 175.510 -0.162 0.000 1.138 326 N CA -0.505 52.478 53.050 -0.112 0.000 0.859 326 N CB 1.056 39.482 38.487 -0.102 0.000 1.414 326 N HN 0.444 nan 8.380 nan 0.000 0.529 327 C N 2.532 121.730 119.300 -0.172 0.000 2.432 327 C HA 0.024 4.484 4.460 -0.000 0.000 0.280 327 C C 2.384 177.266 174.990 -0.180 0.000 1.353 327 C CA 0.454 59.374 59.018 -0.164 0.000 1.766 327 C CB -0.494 27.157 27.740 -0.148 0.000 1.924 327 C HN 0.699 nan 8.230 nan 0.000 0.509 328 K N 0.731 120.978 120.400 -0.255 0.000 2.103 328 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 328 K C 1.929 178.495 176.600 -0.057 0.000 1.052 328 K CA 0.977 57.174 56.287 -0.150 0.000 0.945 328 K CB -0.048 32.356 32.500 -0.160 0.000 0.722 328 K HN 0.313 nan 8.250 nan 0.000 0.443 329 V N 1.625 121.473 119.914 -0.110 0.000 2.295 329 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 329 V C 1.876 177.902 176.094 -0.114 0.000 1.049 329 V CA 1.788 64.014 62.300 -0.123 0.000 1.024 329 V CB -0.370 31.338 31.823 -0.192 0.000 0.648 329 V HN 0.360 nan 8.190 nan 0.000 0.447 330 E N 0.031 120.087 120.200 -0.241 0.000 2.118 330 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 330 E C 2.419 179.049 176.600 0.050 0.000 0.992 330 E CA 1.622 57.765 56.400 -0.428 0.000 0.804 330 E CB -0.198 29.071 29.700 -0.718 0.000 0.741 330 E HN 0.504 nan 8.360 nan 0.000 0.458 331 S N 0.761 116.549 115.700 0.147 0.000 2.371 331 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 331 S C 1.850 176.589 174.600 0.232 0.000 1.029 331 S CA 0.506 58.902 58.200 0.327 0.000 0.978 331 S CB -0.085 63.397 63.200 0.471 0.000 0.833 331 S HN 0.122 nan 8.310 nan 0.000 0.466 332 L N 1.903 123.209 121.223 0.139 0.000 2.109 332 L HA 0.153 4.493 4.340 -0.000 0.000 0.207 332 L C 2.314 179.218 176.870 0.057 0.000 1.086 332 L CA 1.604 56.497 54.840 0.088 0.000 0.760 332 L CB -1.059 41.030 42.059 0.051 0.000 0.910 332 L HN 0.227 nan 8.230 nan 0.000 0.437 333 A N -0.628 122.259 122.820 0.112 0.000 1.908 333 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 333 A C 2.339 180.004 177.584 0.136 0.000 1.181 333 A CA 2.371 54.514 52.037 0.176 0.000 0.627 333 A CB -0.608 18.655 19.000 0.440 0.000 0.818 333 A HN 0.519 nan 8.150 nan 0.000 0.445 334 M N -2.171 117.548 119.600 0.198 0.000 2.229 334 M HA -0.044 4.436 4.480 -0.000 0.000 0.264 334 M C 2.015 178.208 176.300 -0.178 0.000 1.063 334 M CA 1.456 56.829 55.300 0.122 0.000 1.114 334 M CB -0.259 32.510 32.600 0.281 0.000 1.387 334 M HN 0.594 nan 8.290 nan 0.000 0.420 335 F N 1.093 120.671 119.950 -0.621 0.000 2.113 335 F HA -0.172 4.355 4.527 -0.000 0.000 0.297 335 F C 1.714 177.168 175.800 -0.577 0.000 1.103 335 F CA 1.609 58.951 58.000 -1.096 0.000 1.248 335 F CB -0.452 37.986 39.000 -0.937 0.000 0.999 335 F HN -0.033 nan 8.300 nan 0.000 0.475 336 L N 0.026 120.880 121.223 -0.615 0.000 2.046 336 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 336 L C 2.824 179.422 176.870 -0.455 0.000 1.077 336 L CA 1.343 55.805 54.840 -0.630 0.000 0.747 336 L CB -1.652 40.158 42.059 -0.415 0.000 0.896 336 L HN 0.350 nan 8.230 nan 0.000 0.432 337 G N -0.569 108.071 108.800 -0.268 0.000 2.442 337 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.219 337 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.219 337 G C 1.497 176.315 174.900 -0.136 0.000 1.141 337 G CA 0.826 45.839 45.100 -0.146 0.000 0.763 337 G HN 0.414 nan 8.290 nan 0.000 0.554 338 E N -0.278 119.806 120.200 -0.193 0.000 2.112 338 E HA 0.068 4.418 4.350 -0.000 0.000 0.190 338 E C 2.505 178.916 176.600 -0.316 0.000 0.979 338 E CA 0.102 56.385 56.400 -0.195 0.000 0.814 338 E CB -0.140 29.495 29.700 -0.108 0.000 0.762 338 E HN 0.425 nan 8.360 nan 0.000 0.460 339 L N 0.784 121.727 121.223 -0.466 0.000 2.131 339 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 339 L C 2.650 179.283 176.870 -0.396 0.000 1.092 339 L CA 1.341 55.906 54.840 -0.458 0.000 0.759 339 L CB -0.537 41.165 42.059 -0.595 0.000 0.903 339 L HN 0.255 nan 8.230 nan 0.000 0.435 340 S N 0.100 115.490 115.700 -0.516 0.000 2.419 340 S HA -0.157 4.313 4.470 -0.000 0.000 0.233 340 S C 1.879 176.306 174.600 -0.289 0.000 1.016 340 S CA 0.863 58.627 58.200 -0.725 0.000 0.974 340 S CB -0.616 62.064 63.200 -0.866 0.000 0.786 340 S HN 0.423 nan 8.310 nan 0.000 0.492 341 L N 0.454 121.536 121.223 -0.236 0.000 2.275 341 L HA 0.007 4.347 4.340 -0.000 0.000 0.215 341 L C 2.383 179.215 176.870 -0.063 0.000 1.119 341 L CA 0.646 55.393 54.840 -0.154 0.000 0.790 341 L CB -0.535 41.371 42.059 -0.255 0.000 0.919 341 L HN 0.333 nan 8.230 nan 0.000 0.443 342 I N -0.647 119.880 120.570 -0.073 0.000 2.406 342 I HA -0.093 4.077 4.170 -0.000 0.000 0.249 342 I C 0.301 176.462 176.117 0.074 0.000 1.122 342 I CA 1.110 62.395 61.300 -0.024 0.000 1.431 342 I CB -0.427 37.492 38.000 -0.135 0.000 1.087 342 I HN 0.187 nan 8.210 nan 0.000 0.424 343 D N 1.404 121.887 120.400 0.138 0.000 2.472 343 D HA 0.351 4.991 4.640 -0.000 0.000 0.234 343 D C 1.167 177.574 176.300 0.179 0.000 1.088 343 D CA -0.011 54.103 54.000 0.191 0.000 0.882 343 D CB 1.903 42.860 40.800 0.262 0.000 1.037 343 D HN -0.010 nan 8.370 nan 0.000 0.520 344 A N 2.461 125.336 122.820 0.092 0.000 1.892 344 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 344 A C 1.084 178.656 177.584 -0.020 0.000 1.188 344 A CA 1.275 53.336 52.037 0.040 0.000 0.631 344 A CB -0.079 18.901 19.000 -0.033 0.000 0.822 344 A HN 0.415 nan 8.150 nan 0.000 0.447 345 D N -1.024 119.345 120.400 -0.052 0.000 2.313 345 D HA 0.364 5.004 4.640 -0.000 0.000 0.239 345 D C -1.942 174.273 176.300 -0.142 0.000 1.142 345 D CA -2.091 51.842 54.000 -0.112 0.000 0.847 345 D CB 1.402 42.141 40.800 -0.101 0.000 1.082 345 D HN 0.123 nan 8.370 nan 0.000 0.480 346 P HA 0.062 nan 4.420 nan 0.000 0.267 346 P C 0.414 177.497 177.300 -0.361 0.000 1.289 346 P CA 0.044 62.922 63.100 -0.371 0.000 0.866 346 P CB 0.129 31.588 31.700 -0.402 0.000 1.309 347 Y N -0.491 119.839 120.300 0.050 0.000 2.516 347 Y HA 0.022 4.572 4.550 -0.000 0.000 0.291 347 Y C 2.071 178.002 175.900 0.052 0.000 1.131 347 Y CA 0.310 58.485 58.100 0.126 0.000 1.281 347 Y CB -0.892 37.627 38.460 0.099 0.000 1.013 347 Y HN -0.159 nan 8.280 nan 0.000 0.554 348 L N 0.892 122.165 121.223 0.082 0.000 2.265 348 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 348 L C 2.136 178.985 176.870 -0.035 0.000 1.117 348 L CA 1.624 56.489 54.840 0.042 0.000 0.782 348 L CB -0.686 41.384 42.059 0.018 0.000 0.914 348 L HN 0.284 nan 8.230 nan 0.000 0.441 349 K N -2.444 117.848 120.400 -0.180 0.000 2.417 349 K HA 0.000 4.320 4.320 -0.000 0.000 0.196 349 K C -0.636 175.723 176.600 -0.401 0.000 1.023 349 K CA -0.091 56.014 56.287 -0.303 0.000 1.122 349 K CB 0.092 32.349 32.500 -0.406 0.000 0.850 349 K HN 0.048 nan 8.250 nan 0.000 0.521 350 Y N 1.096 121.391 120.300 -0.007 0.000 2.429 350 Y HA 0.360 4.910 4.550 -0.000 0.000 0.342 350 Y C 0.254 176.137 175.900 -0.027 0.000 1.004 350 Y CA -1.347 56.738 58.100 -0.025 0.000 1.075 350 Y CB 1.354 39.816 38.460 0.003 0.000 1.214 350 Y HN -0.164 nan 8.280 nan 0.000 0.455 351 L N 4.879 126.165 121.223 0.105 0.000 2.461 351 L HA 0.116 4.456 4.340 -0.000 0.000 0.272 351 L C -1.390 175.455 176.870 -0.040 0.000 1.197 351 L CA -1.411 53.433 54.840 0.007 0.000 0.836 351 L CB 0.571 42.604 42.059 -0.043 0.000 1.105 351 L HN 0.489 nan 8.230 nan 0.000 0.477 352 P HA -0.208 nan 4.420 nan 0.000 0.216 352 P C 1.586 178.713 177.300 -0.290 0.000 1.153 352 P CA 1.554 64.610 63.100 -0.073 0.000 0.858 352 P CB 0.085 31.824 31.700 0.065 0.000 0.789 353 S N -1.443 113.832 115.700 -0.709 0.000 2.399 353 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 353 S C 1.969 176.490 174.600 -0.130 0.000 1.022 353 S CA 1.486 59.210 58.200 -0.794 0.000 0.983 353 S CB -1.646 61.033 63.200 -0.868 0.000 0.803 353 S HN -0.013 nan 8.310 nan 0.000 0.480 354 V N 1.823 121.598 119.914 -0.231 0.000 2.407 354 V HA 0.030 4.150 4.120 -0.000 0.000 0.245 354 V C 2.435 178.363 176.094 -0.277 0.000 1.041 354 V CA 1.333 63.406 62.300 -0.379 0.000 1.040 354 V CB -0.625 30.949 31.823 -0.415 0.000 0.671 354 V HN 0.469 nan 8.190 nan 0.000 0.455 355 I N 0.725 121.191 120.570 -0.174 0.000 2.163 355 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 355 I C 2.723 178.795 176.117 -0.075 0.000 1.085 355 I CA 1.592 62.809 61.300 -0.138 0.000 1.347 355 I CB -0.648 37.312 38.000 -0.066 0.000 1.044 355 I HN 0.300 nan 8.210 nan 0.000 0.408 356 A N 1.095 123.911 122.820 -0.008 0.000 1.883 356 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 356 A C 2.453 180.228 177.584 0.319 0.000 1.186 356 A CA 2.140 54.246 52.037 0.114 0.000 0.624 356 A CB -1.529 17.485 19.000 0.023 0.000 0.822 356 A HN 0.478 nan 8.150 nan 0.000 0.444 357 G N -0.726 108.231 108.800 0.261 0.000 2.418 357 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.217 357 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.217 357 G C 1.744 176.491 174.900 -0.255 0.000 1.158 357 G CA 1.546 46.558 45.100 -0.146 0.000 0.771 357 G HN 0.841 nan 8.290 nan 0.000 0.545 358 A N 1.105 123.798 122.820 -0.211 0.000 1.898 358 A HA 0.328 4.648 4.320 -0.000 0.000 0.216 358 A C 2.816 180.422 177.584 0.038 0.000 1.181 358 A CA 2.139 54.093 52.037 -0.138 0.000 0.620 358 A CB -0.767 18.112 19.000 -0.202 0.000 0.819 358 A HN 0.771 nan 8.150 nan 0.000 0.442 359 A N -1.216 121.635 122.820 0.051 0.000 1.902 359 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 359 A C 2.060 179.773 177.584 0.215 0.000 1.181 359 A CA 1.581 53.662 52.037 0.073 0.000 0.623 359 A CB -0.693 18.327 19.000 0.033 0.000 0.818 359 A HN 0.645 nan 8.150 nan 0.000 0.443 360 F N -0.059 120.035 119.950 0.240 0.000 2.084 360 F HA -0.168 4.359 4.527 -0.000 0.000 0.296 360 F C 2.303 178.320 175.800 0.361 0.000 1.111 360 F CA 2.384 60.618 58.000 0.391 0.000 1.224 360 F CB -0.514 38.854 39.000 0.615 0.000 0.991 360 F HN 0.493 nan 8.300 nan 0.000 0.471 361 H N -0.187 119.193 119.070 0.517 0.000 2.319 361 H HA -0.215 4.341 4.556 -0.000 0.000 0.299 361 H C 2.045 177.478 175.328 0.175 0.000 1.092 361 H CA 2.438 58.703 56.048 0.362 0.000 1.302 361 H CB -0.601 29.298 29.762 0.229 0.000 1.373 361 H HN 0.322 nan 8.280 nan 0.000 0.497 362 L N 0.372 121.625 121.223 0.051 0.000 2.046 362 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 362 L C 2.488 179.366 176.870 0.014 0.000 1.077 362 L CA 1.940 56.783 54.840 0.004 0.000 0.747 362 L CB -1.366 40.742 42.059 0.083 0.000 0.896 362 L HN 0.453 nan 8.230 nan 0.000 0.432 363 A N -0.798 122.012 122.820 -0.017 0.000 1.877 363 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 363 A C 2.238 179.771 177.584 -0.085 0.000 1.186 363 A CA 1.826 53.841 52.037 -0.038 0.000 0.620 363 A CB -1.027 17.950 19.000 -0.039 0.000 0.822 363 A HN 0.436 nan 8.150 nan 0.000 0.443 364 L N -1.658 119.455 121.223 -0.183 0.000 2.012 364 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 364 L C 2.323 179.136 176.870 -0.095 0.000 1.073 364 L CA 2.388 57.111 54.840 -0.195 0.000 0.748 364 L CB -0.910 41.003 42.059 -0.245 0.000 0.891 364 L HN 0.531 nan 8.230 nan 0.000 0.431 365 Y N -0.229 119.916 120.300 -0.259 0.000 2.224 365 Y HA -0.242 4.308 4.550 -0.000 0.000 0.289 365 Y C 2.410 178.251 175.900 -0.098 0.000 1.146 365 Y CA 2.278 60.247 58.100 -0.218 0.000 1.182 365 Y CB -0.500 37.726 38.460 -0.390 0.000 0.983 365 Y HN 0.228 nan 8.280 nan 0.000 0.524 366 T N -0.892 113.677 114.554 0.026 0.000 2.777 366 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 366 T C 1.987 176.662 174.700 -0.042 0.000 1.040 366 T CA 1.617 63.737 62.100 0.033 0.000 1.141 366 T CB -0.584 68.405 68.868 0.201 0.000 0.868 366 T HN 0.165 nan 8.240 nan 0.000 0.444 367 V N 1.698 121.583 119.914 -0.049 0.000 2.379 367 V HA -0.035 4.085 4.120 -0.000 0.000 0.243 367 V C 2.737 178.778 176.094 -0.089 0.000 1.035 367 V CA 1.921 64.186 62.300 -0.058 0.000 1.035 367 V CB -0.581 31.207 31.823 -0.058 0.000 0.673 367 V HN 0.692 nan 8.190 nan 0.000 0.457 368 T N -3.658 110.831 114.554 -0.109 0.000 3.010 368 T HA 0.361 4.711 4.350 -0.000 0.000 0.257 368 T C 1.511 176.133 174.700 -0.130 0.000 1.020 368 T CA 0.986 63.026 62.100 -0.101 0.000 0.938 368 T CB 0.926 69.749 68.868 -0.074 0.000 1.049 368 T HN 0.911 nan 8.240 nan 0.000 0.522 369 G N 1.353 110.017 108.800 -0.226 0.000 2.184 369 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.264 369 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.264 369 G C -0.038 174.772 174.900 -0.149 0.000 0.975 369 G CA 0.475 45.371 45.100 -0.341 0.000 0.642 369 G HN 0.708 nan 8.290 nan 0.000 0.536 370 Q N -0.017 119.764 119.800 -0.032 0.000 2.237 370 Q HA 0.700 5.040 4.340 -0.000 0.000 0.219 370 Q C 0.064 176.189 176.000 0.209 0.000 0.999 370 Q CA -0.018 55.837 55.803 0.087 0.000 0.959 370 Q CB 1.145 29.921 28.738 0.063 0.000 1.173 370 Q HN 0.265 nan 8.270 nan 0.000 0.527 371 S N -0.594 115.275 115.700 0.281 0.000 2.638 371 S HA 0.253 4.723 4.470 -0.000 0.000 0.302 371 S C -1.307 173.603 174.600 0.516 0.000 1.096 371 S CA -0.830 57.655 58.200 0.475 0.000 0.953 371 S CB 0.773 64.246 63.200 0.455 0.000 1.107 371 S HN 0.614 nan 8.310 nan 0.000 0.503 372 W N 5.304 126.913 121.300 0.516 0.000 2.595 372 W HA -0.038 4.622 4.660 -0.000 0.000 0.362 372 W C -2.508 174.117 176.519 0.177 0.000 1.109 372 W CA -0.506 57.029 57.345 0.318 0.000 1.150 372 W CB -0.044 29.498 29.460 0.136 0.000 1.185 372 W HN 0.343 nan 8.180 nan 0.000 0.587 373 P HA 0.006 nan 4.420 nan 0.000 0.274 373 P C 0.412 177.516 177.300 -0.326 0.000 1.237 373 P CA 0.322 63.311 63.100 -0.184 0.000 0.793 373 P CB 0.761 32.391 31.700 -0.118 0.000 0.977 374 E N 0.442 120.551 120.200 -0.152 0.000 2.153 374 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 374 E C 1.894 178.397 176.600 -0.162 0.000 0.988 374 E CA 1.674 58.000 56.400 -0.124 0.000 0.811 374 E CB -0.083 29.587 29.700 -0.051 0.000 0.746 374 E HN 0.548 nan 8.360 nan 0.000 0.466 375 S N 0.657 116.263 115.700 -0.158 0.000 2.382 375 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 375 S C 2.010 176.452 174.600 -0.265 0.000 1.027 375 S CA 0.750 58.889 58.200 -0.101 0.000 0.991 375 S CB -0.379 62.849 63.200 0.046 0.000 0.823 375 S HN 0.186 nan 8.310 nan 0.000 0.469 376 L N 0.477 121.370 121.223 -0.549 0.000 2.179 376 L HA 0.164 4.504 4.340 -0.000 0.000 0.208 376 L C 2.477 179.007 176.870 -0.566 0.000 1.096 376 L CA 0.626 54.945 54.840 -0.869 0.000 0.779 376 L CB -0.476 40.621 42.059 -1.604 0.000 0.922 376 L HN 0.284 nan 8.230 nan 0.000 0.443 377 I N -0.279 120.040 120.570 -0.418 0.000 2.163 377 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 377 I C 2.708 178.780 176.117 -0.075 0.000 1.085 377 I CA 1.429 62.691 61.300 -0.063 0.000 1.347 377 I CB -0.256 37.740 38.000 -0.007 0.000 1.044 377 I HN 0.198 nan 8.210 nan 0.000 0.408 378 R N 0.465 120.892 120.500 -0.122 0.000 2.075 378 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 378 R C 2.360 178.588 176.300 -0.121 0.000 1.126 378 R CA 1.199 57.245 56.100 -0.091 0.000 0.963 378 R CB -0.275 29.982 30.300 -0.071 0.000 0.858 378 R HN 0.313 nan 8.270 nan 0.000 0.435 379 K N 0.524 120.795 120.400 -0.215 0.000 2.025 379 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 379 K C 1.899 178.340 176.600 -0.265 0.000 1.049 379 K CA 1.923 58.034 56.287 -0.293 0.000 0.933 379 K CB 0.040 32.218 32.500 -0.537 0.000 0.714 379 K HN 0.257 nan 8.250 nan 0.000 0.438 380 T N -3.842 110.567 114.554 -0.242 0.000 3.051 380 T HA 0.182 4.532 4.350 -0.000 0.000 0.255 380 T C 1.458 175.960 174.700 -0.330 0.000 1.085 380 T CA 0.723 62.703 62.100 -0.201 0.000 1.109 380 T CB 0.237 69.016 68.868 -0.149 0.000 0.921 380 T HN 0.422 nan 8.240 nan 0.000 0.488 381 G N 0.760 109.470 108.800 -0.151 0.000 2.184 381 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.264 381 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.264 381 G C -0.206 174.717 174.900 0.038 0.000 0.975 381 G CA 0.301 45.356 45.100 -0.075 0.000 0.642 381 G HN 0.608 nan 8.290 nan 0.000 0.536 382 Y N 2.251 122.623 120.300 0.121 0.000 2.336 382 Y HA 0.524 5.074 4.550 -0.000 0.000 0.335 382 Y C 1.428 177.415 175.900 0.146 0.000 1.046 382 Y CA -0.651 57.494 58.100 0.074 0.000 1.198 382 Y CB 0.699 39.151 38.460 -0.014 0.000 1.182 382 Y HN 0.306 nan 8.280 nan 0.000 0.502 383 T N -0.460 114.216 114.554 0.204 0.000 2.862 383 T HA 0.230 4.580 4.350 -0.000 0.000 0.276 383 T C 0.986 175.671 174.700 -0.024 0.000 0.974 383 T CA -0.792 61.392 62.100 0.141 0.000 0.966 383 T CB 0.974 69.888 68.868 0.077 0.000 1.072 383 T HN 0.474 nan 8.240 nan 0.000 0.538 384 L N 0.356 121.569 121.223 -0.017 0.000 2.201 384 L HA 0.106 4.446 4.340 -0.000 0.000 0.212 384 L C 2.554 179.312 176.870 -0.186 0.000 1.105 384 L CA 1.617 56.344 54.840 -0.187 0.000 0.775 384 L CB -1.198 40.785 42.059 -0.127 0.000 0.913 384 L HN 0.848 nan 8.230 nan 0.000 0.440 385 E N -0.880 119.261 120.200 -0.098 0.000 2.058 385 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 385 E C 2.188 178.725 176.600 -0.106 0.000 0.997 385 E CA 1.657 58.006 56.400 -0.084 0.000 0.801 385 E CB -0.106 29.571 29.700 -0.039 0.000 0.746 385 E HN 0.678 nan 8.360 nan 0.000 0.450 386 S N 0.547 116.185 115.700 -0.103 0.000 2.423 386 S HA -0.065 4.405 4.470 -0.000 0.000 0.231 386 S C 1.948 176.407 174.600 -0.234 0.000 1.014 386 S CA 0.593 58.720 58.200 -0.122 0.000 0.965 386 S CB -0.278 62.889 63.200 -0.056 0.000 0.785 386 S HN 0.168 nan 8.310 nan 0.000 0.495 387 L N 0.878 121.909 121.223 -0.320 0.000 2.492 387 L HA 0.170 4.510 4.340 -0.000 0.000 0.223 387 L C 2.629 179.308 176.870 -0.319 0.000 1.132 387 L CA 0.567 55.156 54.840 -0.418 0.000 0.850 387 L CB -0.370 41.342 42.059 -0.578 0.000 0.966 387 L HN 0.331 nan 8.230 nan 0.000 0.454 388 K N 1.054 121.314 120.400 -0.234 0.000 2.044 388 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 388 K C -0.473 176.050 176.600 -0.129 0.000 1.049 388 K CA 1.675 57.858 56.287 -0.172 0.000 0.927 388 K CB -0.713 31.712 32.500 -0.124 0.000 0.713 388 K HN 0.158 nan 8.250 nan 0.000 0.443 389 P HA -0.171 nan 4.420 nan 0.000 0.215 389 P C 1.561 178.811 177.300 -0.084 0.000 1.157 389 P CA 1.110 64.194 63.100 -0.026 0.000 0.868 389 P CB -0.123 31.615 31.700 0.063 0.000 0.788 390 C N -1.289 117.800 119.300 -0.353 0.000 2.425 390 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 390 C C 2.497 177.310 174.990 -0.296 0.000 1.280 390 C CA 0.443 59.017 59.018 -0.741 0.000 1.744 390 C CB -1.987 25.102 27.740 -1.084 0.000 1.989 390 C HN 0.079 nan 8.230 nan 0.000 0.491 391 L N 0.644 121.734 121.223 -0.221 0.000 1.994 391 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 391 L C 2.451 179.325 176.870 0.007 0.000 1.071 391 L CA 2.082 56.859 54.840 -0.105 0.000 0.745 391 L CB -0.934 41.035 42.059 -0.150 0.000 0.892 391 L HN 0.242 nan 8.230 nan 0.000 0.431 392 M N -0.833 118.767 119.600 0.001 0.000 2.149 392 M HA -0.235 4.244 4.480 -0.000 0.000 0.261 392 M C 1.926 178.283 176.300 0.094 0.000 1.064 392 M CA 1.560 56.904 55.300 0.073 0.000 1.102 392 M CB -1.148 31.486 32.600 0.057 0.000 1.369 392 M HN 0.319 nan 8.290 nan 0.000 0.408 393 D N -0.083 120.355 120.400 0.063 0.000 2.097 393 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 393 D C 2.000 178.422 176.300 0.203 0.000 0.989 393 D CA 0.989 55.037 54.000 0.081 0.000 0.827 393 D CB -0.219 40.587 40.800 0.010 0.000 0.966 393 D HN 0.206 nan 8.370 nan 0.000 0.456 394 L N 0.879 122.240 121.223 0.231 0.000 2.017 394 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 394 L C 2.312 179.321 176.870 0.232 0.000 1.073 394 L CA 1.745 56.715 54.840 0.217 0.000 0.745 394 L CB -0.825 41.276 42.059 0.070 0.000 0.894 394 L HN 0.220 nan 8.230 nan 0.000 0.432 395 H N -1.724 117.422 119.070 0.126 0.000 2.352 395 H HA -0.233 4.323 4.556 -0.000 0.000 0.299 395 H C 2.119 177.538 175.328 0.152 0.000 1.097 395 H CA 1.682 57.829 56.048 0.165 0.000 1.311 395 H CB 0.445 30.269 29.762 0.103 0.000 1.377 395 H HN 0.347 nan 8.280 nan 0.000 0.504 396 Q N 0.001 119.825 119.800 0.040 0.000 2.079 396 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 396 Q C 2.353 178.379 176.000 0.043 0.000 0.974 396 Q CA 1.966 57.744 55.803 -0.042 0.000 0.840 396 Q CB -0.242 28.495 28.738 -0.001 0.000 0.898 396 Q HN 0.390 nan 8.270 nan 0.000 0.430 397 T N -0.123 114.512 114.554 0.136 0.000 2.746 397 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 397 T C 1.235 176.037 174.700 0.170 0.000 1.039 397 T CA 1.365 63.563 62.100 0.163 0.000 1.142 397 T CB -0.486 68.501 68.868 0.200 0.000 0.866 397 T HN 0.320 nan 8.240 nan 0.000 0.444 398 Y N 1.846 122.157 120.300 0.018 0.000 2.145 398 Y HA -0.001 4.549 4.550 -0.000 0.000 0.286 398 Y C 2.018 177.951 175.900 0.055 0.000 1.145 398 Y CA 0.638 58.762 58.100 0.041 0.000 1.148 398 Y CB -0.908 37.612 38.460 0.101 0.000 0.981 398 Y HN 0.158 nan 8.280 nan 0.000 0.507 399 L N -0.008 121.205 121.223 -0.017 0.000 2.083 399 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 399 L C 2.111 178.966 176.870 -0.025 0.000 1.083 399 L CA 1.702 56.467 54.840 -0.125 0.000 0.752 399 L CB -0.403 41.532 42.059 -0.208 0.000 0.899 399 L HN 0.078 nan 8.230 nan 0.000 0.433 400 K N -0.418 120.004 120.400 0.035 0.000 2.374 400 K HA 0.190 4.510 4.320 -0.000 0.000 0.196 400 K C 1.999 178.675 176.600 0.126 0.000 1.023 400 K CA 0.528 56.853 56.287 0.064 0.000 1.103 400 K CB 0.306 32.841 32.500 0.060 0.000 0.848 400 K HN 0.177 nan 8.250 nan 0.000 0.528 401 A N 2.882 125.797 122.820 0.158 0.000 1.927 401 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 401 A C -0.575 177.123 177.584 0.190 0.000 1.185 401 A CA 1.422 53.576 52.037 0.195 0.000 0.639 401 A CB -1.343 17.817 19.000 0.267 0.000 0.820 401 A HN 0.152 nan 8.150 nan 0.000 0.451 402 P HA -0.093 nan 4.420 nan 0.000 0.222 402 P C 1.044 178.408 177.300 0.107 0.000 1.147 402 P CA 0.948 64.120 63.100 0.121 0.000 0.790 402 P CB 0.059 31.810 31.700 0.085 0.000 0.780 403 Q N -2.349 117.513 119.800 0.103 0.000 2.392 403 Q HA 0.014 4.354 4.340 -0.000 0.000 0.203 403 Q C 0.694 176.747 176.000 0.089 0.000 0.917 403 Q CA 0.258 56.106 55.803 0.075 0.000 0.939 403 Q CB -0.843 27.920 28.738 0.040 0.000 1.063 403 Q HN 0.455 nan 8.270 nan 0.000 0.516 404 H N 0.186 119.287 119.070 0.052 0.000 2.815 404 H HA 0.135 4.691 4.556 -0.000 0.000 0.350 404 H C 0.859 176.218 175.328 0.051 0.000 1.080 404 H CA 0.661 56.739 56.048 0.050 0.000 1.433 404 H CB 1.163 30.960 29.762 0.058 0.000 1.432 404 H HN 0.121 nan 8.280 nan 0.000 0.592 405 A N 4.625 127.490 122.820 0.075 0.000 2.019 405 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 405 A C 0.930 178.648 177.584 0.223 0.000 1.164 405 A CA 0.953 53.061 52.037 0.117 0.000 0.644 405 A CB 0.036 19.055 19.000 0.032 0.000 0.805 405 A HN 0.665 nan 8.150 nan 0.000 0.449 406 Q N -0.352 119.705 119.800 0.428 0.000 2.278 406 Q HA 0.454 4.793 4.340 -0.000 0.000 0.257 406 Q C 0.146 176.231 176.000 0.142 0.000 0.928 406 Q CA -0.022 55.922 55.803 0.235 0.000 0.932 406 Q CB 1.467 30.313 28.738 0.180 0.000 1.221 406 Q HN 0.324 nan 8.270 nan 0.000 0.434 407 Q N 0.496 120.367 119.800 0.118 0.000 2.140 407 Q HA 0.200 4.540 4.340 -0.000 0.000 0.227 407 Q C 0.659 176.725 176.000 0.111 0.000 0.798 407 Q CA 0.090 55.962 55.803 0.114 0.000 0.987 407 Q CB 0.948 29.755 28.738 0.114 0.000 1.161 407 Q HN 0.547 nan 8.270 nan 0.000 0.480 408 S N 0.947 116.706 115.700 0.099 0.000 2.399 408 S HA -0.037 4.433 4.470 -0.000 0.000 0.231 408 S C 1.887 176.565 174.600 0.130 0.000 1.022 408 S CA 0.860 59.118 58.200 0.097 0.000 0.983 408 S CB 0.004 63.251 63.200 0.079 0.000 0.803 408 S HN 0.345 nan 8.310 nan 0.000 0.480 409 I N 0.807 121.468 120.570 0.151 0.000 2.233 409 I HA -0.120 4.050 4.170 -0.000 0.000 0.243 409 I C 2.675 179.042 176.117 0.417 0.000 1.093 409 I CA 0.930 62.387 61.300 0.261 0.000 1.380 409 I CB -0.297 37.785 38.000 0.137 0.000 1.067 409 I HN 0.165 nan 8.210 nan 0.000 0.413 410 R N 0.705 121.419 120.500 0.357 0.000 2.083 410 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 410 R C 2.279 178.684 176.300 0.176 0.000 1.137 410 R CA 1.375 57.660 56.100 0.309 0.000 0.951 410 R CB -0.243 30.204 30.300 0.246 0.000 0.851 410 R HN 0.340 nan 8.270 nan 0.000 0.434 411 E N 0.692 120.981 120.200 0.148 0.000 2.085 411 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 411 E C 1.844 178.499 176.600 0.092 0.000 0.994 411 E CA 1.125 57.584 56.400 0.098 0.000 0.801 411 E CB -0.162 29.585 29.700 0.080 0.000 0.743 411 E HN 0.308 nan 8.360 nan 0.000 0.453 412 K N 0.045 120.519 120.400 0.123 0.000 2.063 412 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 412 K C 1.628 178.249 176.600 0.036 0.000 1.048 412 K CA 1.236 57.568 56.287 0.075 0.000 0.928 412 K CB -0.177 32.371 32.500 0.079 0.000 0.713 412 K HN 0.096 nan 8.250 nan 0.000 0.442 413 Y N 1.093 121.420 120.300 0.045 0.000 2.490 413 Y HA 0.053 4.603 4.550 -0.000 0.000 0.281 413 Y C 1.307 177.169 175.900 -0.064 0.000 1.174 413 Y CA 0.480 58.555 58.100 -0.043 0.000 1.295 413 Y CB 0.334 38.611 38.460 -0.305 0.000 1.062 413 Y HN 0.158 nan 8.280 nan 0.000 0.522 414 K N -0.596 119.839 120.400 0.058 0.000 2.444 414 K HA 0.079 4.399 4.320 -0.000 0.000 0.193 414 K C -0.275 176.337 176.600 0.019 0.000 1.024 414 K CA 0.022 56.324 56.287 0.024 0.000 1.077 414 K CB -0.210 32.299 32.500 0.014 0.000 0.833 414 K HN 0.258 nan 8.250 nan 0.000 0.517 415 N N 1.087 119.799 118.700 0.021 0.000 2.444 415 N HA 0.011 4.751 4.740 -0.000 0.000 0.255 415 N C 0.251 175.709 175.510 -0.087 0.000 1.255 415 N CA -0.326 52.700 53.050 -0.040 0.000 0.933 415 N CB 1.061 39.500 38.487 -0.079 0.000 1.143 415 N HN 0.019 nan 8.380 nan 0.000 0.453 416 S N 0.970 116.596 115.700 -0.124 0.000 2.382 416 S HA -0.191 4.279 4.470 -0.000 0.000 0.228 416 S C 1.701 176.102 174.600 -0.332 0.000 1.027 416 S CA 1.203 59.307 58.200 -0.161 0.000 0.991 416 S CB -0.183 62.945 63.200 -0.120 0.000 0.823 416 S HN 0.647 nan 8.310 nan 0.000 0.469 417 K N 0.379 120.539 120.400 -0.400 0.000 2.211 417 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 417 K C 0.488 176.597 176.600 -0.817 0.000 1.047 417 K CA 1.410 57.332 56.287 -0.608 0.000 0.935 417 K CB -0.366 31.736 32.500 -0.664 0.000 0.728 417 K HN 0.378 nan 8.250 nan 0.000 0.452 418 Y N 0.915 121.002 120.300 -0.354 0.000 2.681 418 Y HA 0.216 4.766 4.550 -0.000 0.000 0.267 418 Y C -0.378 175.452 175.900 -0.117 0.000 1.166 418 Y CA -0.860 57.107 58.100 -0.221 0.000 1.209 418 Y CB -0.414 37.970 38.460 -0.126 0.000 1.161 418 Y HN 0.159 nan 8.280 nan 0.000 0.534 419 H N -1.404 117.711 119.070 0.075 0.000 2.776 419 H HA -0.197 4.359 4.556 -0.000 0.000 0.300 419 H C 1.665 177.017 175.328 0.041 0.000 1.161 419 H CA 0.749 56.822 56.048 0.042 0.000 1.147 419 H CB -1.654 28.133 29.762 0.041 0.000 1.366 419 H HN 0.613 nan 8.280 nan 0.000 0.397 420 G N 0.058 108.913 108.800 0.092 0.000 2.361 420 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.294 420 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.294 420 G C 1.295 176.214 174.900 0.032 0.000 1.004 420 G CA 1.591 46.723 45.100 0.053 0.000 0.870 420 G HN 0.988 nan 8.290 nan 0.000 0.510 421 V N -1.722 118.223 119.914 0.052 0.000 2.720 421 V HA -0.089 4.031 4.120 -0.000 0.000 0.256 421 V C 2.665 178.633 176.094 -0.210 0.000 1.082 421 V CA 2.555 64.845 62.300 -0.016 0.000 1.101 421 V CB -0.547 31.301 31.823 0.042 0.000 0.693 421 V HN 1.224 nan 8.190 nan 0.000 0.479 422 S N 0.168 115.624 115.700 -0.406 0.000 2.515 422 S HA 0.104 4.574 4.470 -0.000 0.000 0.231 422 S C 1.645 176.156 174.600 -0.148 0.000 0.987 422 S CA 1.200 59.031 58.200 -0.616 0.000 0.936 422 S CB -0.626 62.154 63.200 -0.700 0.000 0.766 422 S HN 0.630 nan 8.310 nan 0.000 0.528 423 L N 0.601 121.786 121.223 -0.063 0.000 2.567 423 L HA 0.378 4.718 4.340 -0.000 0.000 0.225 423 L C 0.485 177.370 176.870 0.026 0.000 1.119 423 L CA -0.144 54.697 54.840 0.001 0.000 0.871 423 L CB -0.202 41.860 42.059 0.005 0.000 1.036 423 L HN 0.249 nan 8.230 nan 0.000 0.459 424 L N 0.502 121.752 121.223 0.044 0.000 2.461 424 L HA -0.010 4.330 4.340 -0.000 0.000 0.272 424 L C 0.188 177.103 176.870 0.075 0.000 1.197 424 L CA 0.012 54.896 54.840 0.073 0.000 0.836 424 L CB 0.160 42.287 42.059 0.113 0.000 1.105 424 L HN 0.129 nan 8.230 nan 0.000 0.477 425 N N 3.004 121.723 118.700 0.032 0.000 2.488 425 N HA 0.227 4.967 4.740 -0.000 0.000 0.274 425 N C -2.304 173.164 175.510 -0.070 0.000 1.111 425 N CA -0.860 52.175 53.050 -0.026 0.000 0.974 425 N CB 0.652 39.129 38.487 -0.017 0.000 1.089 425 N HN 0.359 nan 8.380 nan 0.000 0.465 426 P HA 0.233 nan 4.420 nan 0.000 0.274 426 P C -2.653 174.626 177.300 -0.035 0.000 1.237 426 P CA -1.166 61.709 63.100 -0.376 0.000 0.793 426 P CB -0.075 31.121 31.700 -0.840 0.000 0.977 427 P HA 0.052 nan 4.420 nan 0.000 0.268 427 P C 0.856 178.304 177.300 0.247 0.000 1.204 427 P CA 0.105 63.312 63.100 0.179 0.000 0.768 427 P CB 0.343 32.203 31.700 0.267 0.000 0.842 428 E N 1.523 121.823 120.200 0.166 0.000 2.152 428 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 428 E C 0.046 176.780 176.600 0.223 0.000 0.983 428 E CA 0.668 57.164 56.400 0.160 0.000 0.818 428 E CB -0.150 29.601 29.700 0.085 0.000 0.758 428 E HN 0.479 nan 8.360 nan 0.000 0.467 429 T N -2.566 112.094 114.554 0.178 0.000 2.916 429 T HA 0.431 4.781 4.350 -0.000 0.000 0.305 429 T C 0.428 175.136 174.700 0.013 0.000 1.119 429 T CA -0.900 61.271 62.100 0.119 0.000 1.008 429 T CB 1.414 70.339 68.868 0.095 0.000 1.129 429 T HN 0.084 nan 8.240 nan 0.000 0.480 430 L N 0.968 122.098 121.223 -0.155 0.000 2.477 430 L HA 0.295 4.635 4.340 -0.000 0.000 0.220 430 L C 1.154 177.877 176.870 -0.245 0.000 1.106 430 L CA 0.187 54.809 54.840 -0.364 0.000 0.851 430 L CB -0.504 41.317 42.059 -0.397 0.000 0.994 430 L HN 1.008 nan 8.230 nan 0.000 0.462 431 N N 0.727 119.387 118.700 -0.067 0.000 2.727 431 N HA -0.196 4.544 4.740 -0.000 0.000 0.251 431 N C -0.445 175.042 175.510 -0.037 0.000 1.040 431 N CA 0.317 53.362 53.050 -0.008 0.000 0.712 431 N CB -1.077 37.453 38.487 0.070 0.000 0.912 431 N HN 0.235 nan 8.380 nan 0.000 0.545 432 L N 0.000 121.185 121.223 -0.063 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 432 L CB 0.000 41.998 42.059 -0.101 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502