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 2iw9_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 0.000 175.816 175.900 -0.139 0.000 1.272 178 Y CA 0.000 57.983 58.100 -0.194 0.000 1.940 178 Y CB 0.000 38.355 38.460 -0.174 0.000 1.050 179 H N 0.497 119.654 119.070 0.146 0.000 2.426 179 H HA -0.148 4.408 4.556 0.000 0.000 0.298 179 H C 1.619 177.038 175.328 0.152 0.000 1.107 179 H CA 2.220 58.346 56.048 0.129 0.000 1.298 179 H CB 0.207 30.019 29.762 0.084 0.000 1.377 179 H HN 0.455 nan 8.280 nan 0.000 0.519 180 E N 0.069 120.405 120.200 0.227 0.000 2.060 180 E HA -0.111 4.239 4.350 0.000 0.000 0.189 180 E C 1.609 178.338 176.600 0.214 0.000 0.974 180 E CA 0.688 57.214 56.400 0.210 0.000 0.808 180 E CB 0.174 29.960 29.700 0.143 0.000 0.768 180 E HN 0.433 nan 8.360 nan 0.000 0.453 181 D N 1.068 121.571 120.400 0.171 0.000 2.106 181 D HA -0.185 4.455 4.640 0.000 0.000 0.191 181 D C 1.926 178.342 176.300 0.192 0.000 0.997 181 D CA 1.067 55.167 54.000 0.168 0.000 0.834 181 D CB -0.228 40.680 40.800 0.179 0.000 0.956 181 D HN 0.149 nan 8.370 nan 0.000 0.448 182 I N -0.127 120.560 120.570 0.195 0.000 2.179 182 I HA -0.291 3.879 4.170 0.000 0.000 0.242 182 I C 2.348 178.588 176.117 0.205 0.000 1.088 182 I CA 1.146 62.559 61.300 0.188 0.000 1.357 182 I CB -0.263 37.819 38.000 0.136 0.000 1.051 182 I HN 0.088 nan 8.210 nan 0.000 0.409 183 H N 0.825 119.982 119.070 0.144 0.000 2.319 183 H HA -0.170 4.386 4.556 0.000 0.000 0.299 183 H C 2.248 177.692 175.328 0.194 0.000 1.092 183 H CA 2.415 58.560 56.048 0.162 0.000 1.302 183 H CB -0.275 29.599 29.762 0.188 0.000 1.373 183 H HN 0.135 nan 8.280 nan 0.000 0.497 184 T N -0.105 114.534 114.554 0.142 0.000 2.684 184 T HA -0.231 4.119 4.350 0.000 0.000 0.267 184 T C 1.609 176.365 174.700 0.093 0.000 1.036 184 T CA 1.627 63.779 62.100 0.086 0.000 1.148 184 T CB -0.758 68.196 68.868 0.143 0.000 0.863 184 T HN 0.429 nan 8.240 nan 0.000 0.436 185 Y N 1.888 122.200 120.300 0.020 0.000 2.128 185 Y HA -0.078 4.472 4.550 0.000 0.000 0.284 185 Y C 2.009 177.916 175.900 0.013 0.000 1.154 185 Y CA 1.026 59.136 58.100 0.017 0.000 1.149 185 Y CB -0.675 37.795 38.460 0.017 0.000 0.976 185 Y HN 0.148 nan 8.280 nan 0.000 0.505 186 L N -0.420 120.731 121.223 -0.119 0.000 2.131 186 L HA -0.219 4.121 4.340 0.000 0.000 0.210 186 L C 2.643 179.535 176.870 0.037 0.000 1.092 186 L CA 1.039 55.775 54.840 -0.174 0.000 0.759 186 L CB -0.551 41.342 42.059 -0.277 0.000 0.903 186 L HN 0.099 nan 8.230 nan 0.000 0.435 187 R N 0.187 120.715 120.500 0.047 0.000 2.081 187 R HA -0.176 4.164 4.340 0.000 0.000 0.235 187 R C 2.078 178.377 176.300 -0.001 0.000 1.131 187 R CA 1.343 57.468 56.100 0.042 0.000 0.960 187 R CB -0.486 29.764 30.300 -0.084 0.000 0.856 187 R HN 0.490 nan 8.270 nan 0.000 0.436 188 E N 0.146 120.322 120.200 -0.040 0.000 2.038 188 E HA -0.178 4.172 4.350 0.000 0.000 0.195 188 E C 1.806 178.347 176.600 -0.098 0.000 1.000 188 E CA 1.163 57.533 56.400 -0.049 0.000 0.803 188 E CB 0.088 29.776 29.700 -0.020 0.000 0.750 188 E HN 0.044 nan 8.360 nan 0.000 0.448 189 M N 1.085 120.545 119.600 -0.233 0.000 2.213 189 M HA -0.162 4.318 4.480 0.000 0.000 0.263 189 M C 2.108 178.361 176.300 -0.078 0.000 1.062 189 M CA 1.644 56.808 55.300 -0.227 0.000 1.105 189 M CB -1.112 31.238 32.600 -0.418 0.000 1.385 189 M HN 0.289 nan 8.290 nan 0.000 0.417 190 E N -0.245 119.950 120.200 -0.008 0.000 2.204 190 E HA -0.115 4.235 4.350 0.000 0.000 0.195 190 E C 1.777 178.399 176.600 0.036 0.000 0.990 190 E CA 1.312 57.747 56.400 0.059 0.000 0.821 190 E CB -0.497 29.291 29.700 0.147 0.000 0.750 190 E HN 0.294 nan 8.360 nan 0.000 0.477 191 V N 1.320 121.244 119.914 0.016 0.000 2.407 191 V HA -0.166 3.954 4.120 0.000 0.000 0.245 191 V C 2.193 178.294 176.094 0.011 0.000 1.041 191 V CA 1.914 64.224 62.300 0.016 0.000 1.040 191 V CB -0.348 31.483 31.823 0.014 0.000 0.671 191 V HN 0.220 nan 8.190 nan 0.000 0.455 192 K N -0.638 119.761 120.400 -0.002 0.000 2.155 192 K HA -0.088 4.232 4.320 0.000 0.000 0.203 192 K C 1.917 178.520 176.600 0.004 0.000 1.052 192 K CA 1.520 57.806 56.287 -0.001 0.000 0.948 192 K CB -0.267 32.228 32.500 -0.009 0.000 0.728 192 K HN 0.429 nan 8.250 nan 0.000 0.448 193 C N 1.300 120.604 119.300 0.008 0.000 2.697 193 C HA 0.121 4.581 4.460 0.000 0.000 0.267 193 C C 0.939 175.951 174.990 0.037 0.000 1.278 193 C CA -0.745 58.286 59.018 0.021 0.000 1.708 193 C CB -0.788 26.966 27.740 0.024 0.000 1.860 193 C HN 0.297 nan 8.230 nan 0.000 0.589 194 K N 2.722 123.143 120.400 0.036 0.000 2.447 194 K HA 0.116 4.436 4.320 0.000 0.000 0.281 194 K C -1.997 174.631 176.600 0.047 0.000 1.031 194 K CA -0.761 55.554 56.287 0.048 0.000 1.019 194 K CB 0.531 33.056 32.500 0.041 0.000 0.918 194 K HN 0.170 nan 8.250 nan 0.000 0.476 195 P HA 0.013 nan 4.420 nan 0.000 0.273 195 P C -1.116 176.241 177.300 0.095 0.000 1.250 195 P CA -0.279 62.863 63.100 0.070 0.000 0.793 195 P CB 0.469 32.236 31.700 0.112 0.000 1.011 196 K N 0.414 120.880 120.400 0.111 0.000 2.412 196 K HA 0.096 4.416 4.320 0.000 0.000 0.284 196 K C 1.112 177.826 176.600 0.190 0.000 1.046 196 K CA -0.186 56.179 56.287 0.130 0.000 0.999 196 K CB 0.012 32.585 32.500 0.121 0.000 0.941 196 K HN 0.054 nan 8.250 nan 0.000 0.474 197 V N 3.761 123.724 119.914 0.081 0.000 2.287 197 V HA -0.186 3.934 4.120 0.000 0.000 0.248 197 V C 1.712 177.796 176.094 -0.018 0.000 1.053 197 V CA 2.311 64.624 62.300 0.021 0.000 1.027 197 V CB -0.465 31.337 31.823 -0.035 0.000 0.646 197 V HN 1.024 nan 8.190 nan 0.000 0.447 198 G N -1.314 107.486 108.800 -0.000 0.000 3.233 198 G HA2 -0.052 3.908 3.960 0.000 0.000 0.227 198 G HA3 -0.052 3.908 3.960 0.000 0.000 0.227 198 G C 1.068 175.947 174.900 -0.035 0.000 1.175 198 G CA 0.350 45.424 45.100 -0.042 0.000 0.781 198 G HN 0.696 nan 8.290 nan 0.000 0.542 199 Y N -0.532 119.762 120.300 -0.011 0.000 2.256 199 Y HA -0.090 4.460 4.550 -0.000 0.000 0.288 199 Y C 2.245 178.144 175.900 -0.003 0.000 1.155 199 Y CA 1.323 59.418 58.100 -0.008 0.000 1.203 199 Y CB -0.363 38.096 38.460 -0.002 0.000 0.980 199 Y HN 0.179 nan 8.280 nan 0.000 0.530 200 M N 1.283 120.655 119.600 -0.380 0.000 2.374 200 M HA -0.082 4.398 4.480 0.000 0.000 0.264 200 M C 1.643 177.906 176.300 -0.061 0.000 1.067 200 M CA 1.448 56.621 55.300 -0.212 0.000 1.103 200 M CB -0.478 31.906 32.600 -0.361 0.000 1.402 200 M HN 0.293 nan 8.290 nan 0.000 0.444 201 K N -0.731 119.630 120.400 -0.064 0.000 2.283 201 K HA -0.110 4.210 4.320 0.000 0.000 0.202 201 K C 1.409 178.011 176.600 0.003 0.000 1.048 201 K CA 0.965 57.234 56.287 -0.030 0.000 0.948 201 K CB -0.049 32.430 32.500 -0.036 0.000 0.742 201 K HN 0.354 nan 8.250 nan 0.000 0.458 202 K N 0.385 120.804 120.400 0.032 0.000 2.374 202 K HA 0.079 4.399 4.320 0.000 0.000 0.196 202 K C 0.064 176.694 176.600 0.051 0.000 1.023 202 K CA 0.049 56.359 56.287 0.039 0.000 1.103 202 K CB 0.598 33.125 32.500 0.045 0.000 0.848 202 K HN 0.019 nan 8.250 nan 0.000 0.528 203 Q N 0.980 120.822 119.800 0.070 0.000 2.349 203 Q HA 0.123 4.463 4.340 0.000 0.000 0.254 203 Q C -2.062 173.964 176.000 0.044 0.000 0.980 203 Q CA -1.644 54.204 55.803 0.074 0.000 0.924 203 Q CB 1.410 30.223 28.738 0.126 0.000 1.209 203 Q HN 0.022 nan 8.270 nan 0.000 0.445 204 P HA -0.035 nan 4.420 nan 0.000 0.227 204 P C 0.458 177.771 177.300 0.023 0.000 1.161 204 P CA 0.764 63.877 63.100 0.021 0.000 0.788 204 P CB 0.574 32.284 31.700 0.015 0.000 0.822 205 D N -0.945 119.474 120.400 0.032 0.000 2.417 205 D HA 0.113 4.753 4.640 0.000 0.000 0.207 205 D C 0.632 176.954 176.300 0.037 0.000 1.075 205 D CA -0.002 54.016 54.000 0.031 0.000 0.851 205 D CB 0.328 41.147 40.800 0.032 0.000 0.976 205 D HN 0.148 nan 8.370 nan 0.000 0.505 206 I N -1.611 118.988 120.570 0.048 0.000 2.846 206 I HA 0.664 4.834 4.170 0.000 0.000 0.307 206 I C -0.302 175.841 176.117 0.043 0.000 1.053 206 I CA -0.793 60.540 61.300 0.055 0.000 1.050 206 I CB 2.208 40.260 38.000 0.086 0.000 1.239 206 I HN -0.175 nan 8.210 nan 0.000 0.439 207 T N -1.128 113.446 114.554 0.034 0.000 2.838 207 T HA 0.378 4.728 4.350 0.000 0.000 0.292 207 T C 0.413 175.116 174.700 0.005 0.000 1.113 207 T CA -0.811 61.294 62.100 0.007 0.000 1.008 207 T CB 1.467 70.337 68.868 0.003 0.000 1.259 207 T HN 0.603 nan 8.240 nan 0.000 0.520 208 N N 0.571 119.257 118.700 -0.023 0.000 2.223 208 N HA -0.083 4.657 4.740 0.000 0.000 0.185 208 N C 1.959 177.483 175.510 0.024 0.000 1.016 208 N CA 1.382 54.423 53.050 -0.016 0.000 0.863 208 N CB -0.520 37.943 38.487 -0.040 0.000 0.983 208 N HN 0.640 nan 8.380 nan 0.000 0.429 209 S N 0.483 116.194 115.700 0.018 0.000 2.383 209 S HA 0.015 4.485 4.470 0.000 0.000 0.227 209 S C 1.914 176.542 174.600 0.048 0.000 1.026 209 S CA 0.709 58.927 58.200 0.030 0.000 0.981 209 S CB 0.011 63.218 63.200 0.012 0.000 0.818 209 S HN 0.201 nan 8.310 nan 0.000 0.472 210 M N 0.536 120.162 119.600 0.045 0.000 2.156 210 M HA -0.002 4.478 4.480 0.000 0.000 0.264 210 M C 2.514 178.861 176.300 0.077 0.000 1.067 210 M CA 1.256 56.589 55.300 0.054 0.000 1.131 210 M CB -0.394 32.235 32.600 0.049 0.000 1.368 210 M HN 0.293 nan 8.290 nan 0.000 0.416 211 R N 0.834 121.385 120.500 0.086 0.000 2.096 211 R HA -0.134 4.206 4.340 0.000 0.000 0.235 211 R C 2.151 178.518 176.300 0.112 0.000 1.127 211 R CA 1.610 57.776 56.100 0.111 0.000 0.968 211 R CB -0.243 30.126 30.300 0.115 0.000 0.861 211 R HN 0.351 nan 8.270 nan 0.000 0.440 212 A N 1.380 124.264 122.820 0.107 0.000 1.865 212 A HA -0.180 4.140 4.320 0.000 0.000 0.217 212 A C 2.178 179.840 177.584 0.131 0.000 1.191 212 A CA 1.625 53.739 52.037 0.128 0.000 0.623 212 A CB -0.605 18.494 19.000 0.165 0.000 0.826 212 A HN 0.367 nan 8.150 nan 0.000 0.444 213 I N -0.941 119.701 120.570 0.119 0.000 2.194 213 I HA -0.273 3.897 4.170 0.000 0.000 0.246 213 I C 2.461 178.675 176.117 0.162 0.000 1.093 213 I CA 1.438 62.810 61.300 0.120 0.000 1.355 213 I CB -0.310 37.736 38.000 0.077 0.000 1.046 213 I HN 0.406 nan 8.210 nan 0.000 0.413 214 L N 0.378 121.694 121.223 0.156 0.000 1.994 214 L HA -0.151 4.189 4.340 0.000 0.000 0.208 214 L C 2.398 179.430 176.870 0.270 0.000 1.071 214 L CA 1.799 56.772 54.840 0.221 0.000 0.745 214 L CB -0.501 41.663 42.059 0.175 0.000 0.892 214 L HN -0.020 nan 8.230 nan 0.000 0.431 215 V N -0.251 119.766 119.914 0.172 0.000 2.490 215 V HA -0.295 3.825 4.120 0.000 0.000 0.250 215 V C 2.264 178.416 176.094 0.096 0.000 1.061 215 V CA 1.909 64.276 62.300 0.111 0.000 1.064 215 V CB -0.786 31.071 31.823 0.058 0.000 0.670 215 V HN 0.563 nan 8.190 nan 0.000 0.461 216 D N -1.206 119.268 120.400 0.124 0.000 2.117 216 D HA -0.258 4.382 4.640 0.000 0.000 0.198 216 D C 1.889 178.285 176.300 0.160 0.000 0.982 216 D CA 1.452 55.520 54.000 0.113 0.000 0.828 216 D CB -0.201 40.674 40.800 0.125 0.000 0.967 216 D HN 0.541 nan 8.370 nan 0.000 0.464 217 W N 0.937 122.265 121.300 0.046 0.000 2.363 217 W HA -0.088 4.573 4.660 0.000 0.000 0.296 217 W C 1.630 178.189 176.519 0.067 0.000 1.212 217 W CA 1.174 58.552 57.345 0.056 0.000 1.260 217 W CB -0.359 29.137 29.460 0.061 0.000 1.131 217 W HN 0.029 nan 8.180 nan 0.000 0.530 218 L N -0.184 121.024 121.223 -0.026 0.000 2.083 218 L HA -0.249 4.091 4.340 0.000 0.000 0.209 218 L C 2.286 179.052 176.870 -0.173 0.000 1.083 218 L CA 1.186 55.900 54.840 -0.209 0.000 0.752 218 L CB -1.279 40.767 42.059 -0.021 0.000 0.899 218 L HN -0.138 nan 8.230 nan 0.000 0.433 219 V N -0.113 119.752 119.914 -0.082 0.000 2.343 219 V HA -0.274 3.846 4.120 0.000 0.000 0.247 219 V C 2.421 178.469 176.094 -0.077 0.000 1.051 219 V CA 1.793 64.061 62.300 -0.054 0.000 1.036 219 V CB -0.486 31.330 31.823 -0.012 0.000 0.654 219 V HN 0.474 nan 8.190 nan 0.000 0.451 220 E N -0.081 120.055 120.200 -0.107 0.000 2.058 220 E HA -0.196 4.154 4.350 0.000 0.000 0.194 220 E C 2.302 178.793 176.600 -0.181 0.000 0.997 220 E CA 1.659 57.988 56.400 -0.118 0.000 0.801 220 E CB -0.338 29.308 29.700 -0.089 0.000 0.746 220 E HN 0.458 nan 8.360 nan 0.000 0.450 221 V N 1.148 120.856 119.914 -0.344 0.000 2.282 221 V HA -0.253 3.867 4.120 0.000 0.000 0.249 221 V C 2.436 178.497 176.094 -0.055 0.000 1.057 221 V CA 2.126 64.267 62.300 -0.264 0.000 1.032 221 V CB -1.132 30.383 31.823 -0.513 0.000 0.645 221 V HN 0.441 nan 8.190 nan 0.000 0.447 222 G N -0.696 108.063 108.800 -0.068 0.000 2.450 222 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 222 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 222 G C 1.486 176.395 174.900 0.015 0.000 1.130 222 G CA 0.779 45.883 45.100 0.007 0.000 0.760 222 G HN 0.497 nan 8.290 nan 0.000 0.557 223 E N 0.302 120.487 120.200 -0.026 0.000 2.076 223 E HA -0.030 4.320 4.350 0.000 0.000 0.190 223 E C 2.353 178.903 176.600 -0.083 0.000 0.979 223 E CA 0.991 57.372 56.400 -0.032 0.000 0.807 223 E CB -0.301 29.380 29.700 -0.033 0.000 0.761 223 E HN 0.493 nan 8.360 nan 0.000 0.454 224 E N 0.118 120.227 120.200 -0.151 0.000 2.110 224 E HA -0.164 4.186 4.350 0.000 0.000 0.193 224 E C 0.971 177.271 176.600 -0.501 0.000 0.988 224 E CA 1.200 57.398 56.400 -0.338 0.000 0.804 224 E CB -0.252 29.189 29.700 -0.432 0.000 0.745 224 E HN 0.346 nan 8.360 nan 0.000 0.458 225 Y N 0.215 120.464 120.300 -0.085 0.000 2.485 225 Y HA 0.341 4.891 4.550 -0.000 0.000 0.260 225 Y C -0.026 175.851 175.900 -0.038 0.000 1.173 225 Y CA -0.158 57.894 58.100 -0.081 0.000 1.252 225 Y CB 0.382 38.756 38.460 -0.143 0.000 1.123 225 Y HN -0.168 nan 8.280 nan 0.000 0.524 226 K N 0.978 121.410 120.400 0.053 0.000 3.148 226 K HA -0.207 4.113 4.320 0.000 0.000 0.267 226 K C -0.664 175.989 176.600 0.088 0.000 0.996 226 K CA 0.251 56.569 56.287 0.051 0.000 0.737 226 K CB -1.867 30.648 32.500 0.026 0.000 1.308 226 K HN 0.389 nan 8.250 nan 0.000 0.470 227 L N 0.995 122.278 121.223 0.101 0.000 2.439 227 L HA 0.136 4.476 4.340 0.000 0.000 0.261 227 L C 1.354 178.290 176.870 0.110 0.000 1.153 227 L CA -0.657 54.249 54.840 0.110 0.000 0.808 227 L CB 0.407 42.533 42.059 0.112 0.000 1.126 227 L HN 0.128 nan 8.230 nan 0.000 0.460 228 Q N 1.189 121.056 119.800 0.111 0.000 2.392 228 Q HA 0.013 4.353 4.340 0.000 0.000 0.262 228 Q C 0.597 176.681 176.000 0.139 0.000 1.003 228 Q CA -0.052 55.822 55.803 0.119 0.000 0.888 228 Q CB 0.529 29.328 28.738 0.102 0.000 1.260 228 Q HN 0.476 nan 8.270 nan 0.000 0.435 229 N N 1.737 120.541 118.700 0.172 0.000 2.223 229 N HA -0.197 4.543 4.740 0.000 0.000 0.185 229 N C 1.433 177.104 175.510 0.268 0.000 1.016 229 N CA 1.040 54.226 53.050 0.227 0.000 0.863 229 N CB 0.070 38.719 38.487 0.271 0.000 0.983 229 N HN 0.562 nan 8.380 nan 0.000 0.429 230 E N 0.656 120.946 120.200 0.150 0.000 2.085 230 E HA -0.115 4.235 4.350 0.000 0.000 0.194 230 E C 1.524 178.198 176.600 0.122 0.000 0.994 230 E CA 1.593 58.050 56.400 0.096 0.000 0.801 230 E CB -0.484 29.247 29.700 0.053 0.000 0.743 230 E HN 0.251 nan 8.360 nan 0.000 0.453 231 T N 1.743 116.366 114.554 0.114 0.000 2.720 231 T HA -0.150 4.200 4.350 0.000 0.000 0.268 231 T C 1.664 176.386 174.700 0.037 0.000 1.037 231 T CA 1.255 63.406 62.100 0.086 0.000 1.144 231 T CB -0.325 68.608 68.868 0.107 0.000 0.864 231 T HN 0.187 nan 8.240 nan 0.000 0.444 232 L N 0.449 121.710 121.223 0.064 0.000 2.056 232 L HA -0.112 4.228 4.340 0.000 0.000 0.207 232 L C 2.221 179.052 176.870 -0.065 0.000 1.078 232 L CA 2.103 56.940 54.840 -0.005 0.000 0.749 232 L CB -0.802 41.252 42.059 -0.008 0.000 0.901 232 L HN 0.325 nan 8.230 nan 0.000 0.433 233 H N -0.044 118.992 119.070 -0.057 0.000 2.353 233 H HA -0.143 4.413 4.556 0.000 0.000 0.300 233 H C 2.343 177.570 175.328 -0.167 0.000 1.090 233 H CA 2.048 58.050 56.048 -0.077 0.000 1.327 233 H CB -0.175 29.561 29.762 -0.044 0.000 1.383 233 H HN 0.261 nan 8.280 nan 0.000 0.508 234 L N -0.289 120.865 121.223 -0.116 0.000 1.989 234 L HA -0.221 4.119 4.340 0.000 0.000 0.211 234 L C 2.762 179.096 176.870 -0.894 0.000 1.071 234 L CA 1.032 55.573 54.840 -0.499 0.000 0.749 234 L CB -0.630 41.164 42.059 -0.442 0.000 0.890 234 L HN 0.356 nan 8.230 nan 0.000 0.431 235 A N -0.283 122.224 122.820 -0.522 0.000 1.917 235 A HA -0.200 4.120 4.320 0.000 0.000 0.219 235 A C 2.319 179.784 177.584 -0.197 0.000 1.182 235 A CA 2.199 54.036 52.037 -0.334 0.000 0.633 235 A CB -0.975 17.962 19.000 -0.106 0.000 0.819 235 A HN 0.232 nan 8.150 nan 0.000 0.448 236 V N 1.210 121.035 119.914 -0.148 0.000 2.343 236 V HA -0.282 3.838 4.120 0.000 0.000 0.247 236 V C 2.518 178.600 176.094 -0.020 0.000 1.051 236 V CA 2.099 64.367 62.300 -0.055 0.000 1.036 236 V CB -1.043 30.742 31.823 -0.063 0.000 0.654 236 V HN 0.798 nan 8.190 nan 0.000 0.451 237 N N -0.180 118.476 118.700 -0.074 0.000 2.104 237 N HA -0.239 4.501 4.740 0.000 0.000 0.190 237 N C 1.974 177.561 175.510 0.127 0.000 1.024 237 N CA 1.944 55.000 53.050 0.010 0.000 0.853 237 N CB -0.182 38.293 38.487 -0.020 0.000 1.008 237 N HN 0.493 nan 8.380 nan 0.000 0.424 238 Y N 1.285 121.578 120.300 -0.012 0.000 2.200 238 Y HA -0.015 4.535 4.550 -0.000 0.000 0.290 238 Y C 2.469 178.371 175.900 0.004 0.000 1.137 238 Y CA 0.272 58.357 58.100 -0.026 0.000 1.163 238 Y CB -0.795 37.626 38.460 -0.066 0.000 0.988 238 Y HN 0.061 nan 8.280 nan 0.000 0.518 239 I N -0.099 120.563 120.570 0.154 0.000 2.202 239 I HA -0.274 3.896 4.170 0.000 0.000 0.242 239 I C 2.013 178.182 176.117 0.088 0.000 1.091 239 I CA 1.524 62.889 61.300 0.107 0.000 1.368 239 I CB -0.355 37.697 38.000 0.087 0.000 1.058 239 I HN 0.072 nan 8.210 nan 0.000 0.410 240 D N 0.763 121.207 120.400 0.075 0.000 2.117 240 D HA -0.158 4.482 4.640 0.000 0.000 0.197 240 D C 2.370 178.554 176.300 -0.194 0.000 0.987 240 D CA 1.269 55.265 54.000 -0.007 0.000 0.829 240 D CB -0.207 40.693 40.800 0.167 0.000 0.961 240 D HN 0.283 nan 8.370 nan 0.000 0.460 241 R N -0.538 119.944 120.500 -0.031 0.000 2.075 241 R HA -0.058 4.282 4.340 0.000 0.000 0.232 241 R C 2.264 178.519 176.300 -0.075 0.000 1.126 241 R CA 0.569 56.640 56.100 -0.049 0.000 0.963 241 R CB -0.407 29.910 30.300 0.029 0.000 0.858 241 R HN 0.153 nan 8.270 nan 0.000 0.435 242 F N 1.336 121.199 119.950 -0.144 0.000 2.102 242 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 242 F C 1.748 177.431 175.800 -0.195 0.000 1.105 242 F CA 1.496 59.412 58.000 -0.140 0.000 1.239 242 F CB -0.077 38.866 39.000 -0.095 0.000 0.991 242 F HN -0.093 nan 8.300 nan 0.000 0.474 243 L N -0.661 120.495 121.223 -0.111 0.000 2.362 243 L HA -0.161 4.179 4.340 0.000 0.000 0.219 243 L C 2.281 178.820 176.870 -0.551 0.000 1.134 243 L CA 0.858 55.522 54.840 -0.295 0.000 0.807 243 L CB -0.756 41.151 42.059 -0.253 0.000 0.927 243 L HN 0.085 nan 8.230 nan 0.000 0.447 244 S N -0.479 114.835 115.700 -0.644 0.000 2.447 244 S HA -0.108 4.362 4.470 0.000 0.000 0.233 244 S C 1.917 176.387 174.600 -0.216 0.000 1.006 244 S CA 1.443 59.410 58.200 -0.389 0.000 0.957 244 S CB -0.015 63.029 63.200 -0.259 0.000 0.773 244 S HN 0.640 nan 8.310 nan 0.000 0.507 245 S N -0.928 114.605 115.700 -0.277 0.000 2.632 245 S HA 0.405 4.875 4.470 0.000 0.000 0.237 245 S C 0.192 174.611 174.600 -0.301 0.000 1.037 245 S CA -0.458 57.595 58.200 -0.245 0.000 1.009 245 S CB 0.270 63.335 63.200 -0.226 0.000 0.974 245 S HN 0.109 nan 8.310 nan 0.000 0.544 246 M N 2.414 121.769 119.600 -0.408 0.000 2.197 246 M HA 0.486 4.966 4.480 0.000 0.000 0.301 246 M C -0.898 175.282 176.300 -0.200 0.000 0.987 246 M CA -0.279 54.780 55.300 -0.403 0.000 0.921 246 M CB 1.526 33.617 32.600 -0.849 0.000 1.569 246 M HN -0.020 nan 8.290 nan 0.000 0.431 247 S N 2.171 117.811 115.700 -0.100 0.000 2.533 247 S HA 0.500 4.970 4.470 0.000 0.000 0.282 247 S C 0.018 174.630 174.600 0.020 0.000 1.304 247 S CA -0.495 57.693 58.200 -0.020 0.000 1.063 247 S CB 0.525 63.718 63.200 -0.012 0.000 0.881 247 S HN 0.485 nan 8.310 nan 0.000 0.493 248 V N 4.863 124.815 119.914 0.063 0.000 2.638 248 V HA 0.360 4.480 4.120 0.000 0.000 0.306 248 V C -0.070 176.067 176.094 0.072 0.000 1.052 248 V CA -0.783 61.572 62.300 0.092 0.000 0.885 248 V CB 1.652 33.568 31.823 0.155 0.000 0.999 248 V HN 0.742 nan 8.190 nan 0.000 0.424 249 L N 4.544 125.803 121.223 0.060 0.000 2.436 249 L HA 0.391 4.731 4.340 0.000 0.000 0.265 249 L C 1.970 178.875 176.870 0.057 0.000 1.168 249 L CA -0.337 54.533 54.840 0.051 0.000 0.815 249 L CB 0.669 42.753 42.059 0.042 0.000 1.109 249 L HN 0.825 nan 8.230 nan 0.000 0.462 250 R N 1.341 121.870 120.500 0.049 0.000 2.152 250 R HA -0.088 4.252 4.340 0.000 0.000 0.232 250 R C 1.528 177.861 176.300 0.055 0.000 1.117 250 R CA 1.343 57.472 56.100 0.049 0.000 0.981 250 R CB -0.667 29.654 30.300 0.034 0.000 0.870 250 R HN 0.826 nan 8.270 nan 0.000 0.451 251 G N 0.944 109.779 108.800 0.059 0.000 2.559 251 G HA2 -0.124 3.836 3.960 0.000 0.000 0.216 251 G HA3 -0.124 3.836 3.960 0.000 0.000 0.216 251 G C 1.205 176.209 174.900 0.173 0.000 1.126 251 G CA 0.140 45.290 45.100 0.083 0.000 0.778 251 G HN 0.142 nan 8.290 nan 0.000 0.543 252 K N -0.401 120.070 120.400 0.120 0.000 2.374 252 K HA 0.267 4.587 4.320 0.000 0.000 0.202 252 K C 1.861 178.471 176.600 0.016 0.000 1.040 252 K CA -0.394 55.933 56.287 0.066 0.000 1.085 252 K CB 0.339 32.852 32.500 0.022 0.000 0.873 252 K HN 0.289 nan 8.250 nan 0.000 0.539 253 L N 1.986 123.247 121.223 0.064 0.000 2.017 253 L HA -0.149 4.191 4.340 0.000 0.000 0.208 253 L C 2.378 179.272 176.870 0.039 0.000 1.073 253 L CA 1.966 56.838 54.840 0.054 0.000 0.745 253 L CB -0.377 41.724 42.059 0.070 0.000 0.894 253 L HN 0.218 nan 8.230 nan 0.000 0.432 254 Q N -1.209 118.632 119.800 0.069 0.000 2.170 254 Q HA -0.237 4.103 4.340 0.000 0.000 0.203 254 Q C 2.199 178.226 176.000 0.045 0.000 0.976 254 Q CA 1.741 57.582 55.803 0.063 0.000 0.858 254 Q CB -0.192 28.551 28.738 0.007 0.000 0.907 254 Q HN 0.524 nan 8.270 nan 0.000 0.433 255 L N -0.257 120.828 121.223 -0.229 0.000 2.027 255 L HA -0.145 4.195 4.340 0.000 0.000 0.206 255 L C 2.115 178.811 176.870 -0.290 0.000 1.074 255 L CA 1.397 55.889 54.840 -0.580 0.000 0.745 255 L CB -0.627 40.826 42.059 -1.010 0.000 0.898 255 L HN 0.065 nan 8.230 nan 0.000 0.433 256 V N 0.213 119.984 119.914 -0.239 0.000 2.255 256 V HA -0.278 3.842 4.120 0.000 0.000 0.247 256 V C 2.630 178.625 176.094 -0.165 0.000 1.051 256 V CA 1.985 64.107 62.300 -0.296 0.000 1.018 256 V CB -1.770 29.882 31.823 -0.284 0.000 0.641 256 V HN 0.633 nan 8.190 nan 0.000 0.445 257 G N -0.649 108.144 108.800 -0.011 0.000 2.440 257 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 257 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 257 G C 1.679 176.679 174.900 0.168 0.000 1.154 257 G CA 1.612 46.783 45.100 0.119 0.000 0.767 257 G HN 0.491 nan 8.290 nan 0.000 0.552 258 T N 1.681 116.358 114.554 0.205 0.000 2.708 258 T HA 0.014 4.364 4.350 0.000 0.000 0.266 258 T C 2.831 177.515 174.700 -0.027 0.000 1.037 258 T CA 1.577 63.820 62.100 0.239 0.000 1.146 258 T CB -0.426 68.618 68.868 0.293 0.000 0.865 258 T HN 0.375 nan 8.240 nan 0.000 0.435 259 A N 1.469 124.220 122.820 -0.115 0.000 1.933 259 A HA 0.148 4.468 4.320 0.000 0.000 0.218 259 A C 2.644 180.119 177.584 -0.181 0.000 1.175 259 A CA 1.850 53.766 52.037 -0.202 0.000 0.628 259 A CB -1.102 17.759 19.000 -0.232 0.000 0.814 259 A HN 0.511 nan 8.150 nan 0.000 0.444 260 A N -1.195 121.561 122.820 -0.107 0.000 1.902 260 A HA -0.111 4.209 4.320 0.000 0.000 0.217 260 A C 2.164 179.770 177.584 0.037 0.000 1.181 260 A CA 2.203 54.252 52.037 0.020 0.000 0.623 260 A CB -0.461 18.567 19.000 0.046 0.000 0.818 260 A HN 0.499 nan 8.150 nan 0.000 0.443 261 M N -0.837 118.756 119.600 -0.011 0.000 2.175 261 M HA -0.036 4.444 4.480 0.000 0.000 0.264 261 M C 1.861 178.081 176.300 -0.134 0.000 1.063 261 M CA 1.357 56.670 55.300 0.022 0.000 1.119 261 M CB -0.597 32.106 32.600 0.172 0.000 1.377 261 M HN 0.383 nan 8.290 nan 0.000 0.415 262 L N -0.266 120.615 121.223 -0.570 0.000 2.017 262 L HA -0.153 4.187 4.340 0.000 0.000 0.208 262 L C 2.021 178.721 176.870 -0.283 0.000 1.073 262 L CA 1.923 56.238 54.840 -0.875 0.000 0.745 262 L CB -0.850 40.606 42.059 -1.006 0.000 0.894 262 L HN 0.390 nan 8.230 nan 0.000 0.432 263 L N -0.589 120.550 121.223 -0.140 0.000 2.046 263 L HA -0.177 4.163 4.340 0.000 0.000 0.208 263 L C 2.677 179.659 176.870 0.188 0.000 1.077 263 L CA 1.237 56.078 54.840 0.003 0.000 0.747 263 L CB -0.905 41.127 42.059 -0.044 0.000 0.896 263 L HN 0.395 nan 8.230 nan 0.000 0.432 264 A N -0.866 122.103 122.820 0.247 0.000 1.933 264 A HA -0.186 4.134 4.320 0.000 0.000 0.218 264 A C 2.500 180.213 177.584 0.214 0.000 1.175 264 A CA 2.037 54.221 52.037 0.246 0.000 0.628 264 A CB -0.537 18.476 19.000 0.022 0.000 0.814 264 A HN 0.376 nan 8.150 nan 0.000 0.444 265 S N -0.231 115.561 115.700 0.153 0.000 2.348 265 S HA -0.148 4.322 4.470 0.000 0.000 0.221 265 S C 1.967 176.650 174.600 0.139 0.000 1.033 265 S CA 1.598 59.896 58.200 0.163 0.000 1.010 265 S CB -0.255 63.084 63.200 0.232 0.000 0.891 265 S HN 0.627 nan 8.310 nan 0.000 0.442 266 K N 0.138 120.608 120.400 0.115 0.000 2.063 266 K HA -0.129 4.191 4.320 0.000 0.000 0.208 266 K C 1.875 178.553 176.600 0.131 0.000 1.048 266 K CA 1.521 57.867 56.287 0.098 0.000 0.928 266 K CB -0.321 32.222 32.500 0.072 0.000 0.713 266 K HN 0.313 nan 8.250 nan 0.000 0.442 267 F N 1.670 121.655 119.950 0.058 0.000 2.113 267 F HA -0.184 4.343 4.527 0.000 0.000 0.297 267 F C 2.302 178.131 175.800 0.048 0.000 1.103 267 F CA 1.654 59.695 58.000 0.068 0.000 1.248 267 F CB 0.133 39.209 39.000 0.127 0.000 0.999 267 F HN -0.054 nan 8.300 nan 0.000 0.475 268 E N -0.111 120.185 120.200 0.160 0.000 2.290 268 E HA 0.038 4.388 4.350 0.000 0.000 0.197 268 E C 0.189 176.790 176.600 0.003 0.000 0.948 268 E CA 0.190 56.632 56.400 0.070 0.000 0.895 268 E CB -0.023 29.796 29.700 0.198 0.000 0.865 268 E HN 0.210 nan 8.360 nan 0.000 0.486 269 E N 0.389 120.604 120.200 0.026 0.000 2.301 269 E HA 0.129 4.479 4.350 0.000 0.000 0.275 269 E C 1.168 177.721 176.600 -0.078 0.000 1.030 269 E CA -0.183 56.223 56.400 0.010 0.000 0.852 269 E CB 1.342 31.085 29.700 0.072 0.000 1.060 269 E HN 0.182 nan 8.360 nan 0.000 0.401 270 I N 1.083 121.558 120.570 -0.158 0.000 2.202 270 I HA -0.242 3.928 4.170 0.000 0.000 0.242 270 I C 0.340 176.144 176.117 -0.522 0.000 1.091 270 I CA 1.299 62.352 61.300 -0.411 0.000 1.368 270 I CB -0.023 37.622 38.000 -0.593 0.000 1.058 270 I HN 0.386 nan 8.210 nan 0.000 0.410 271 Y N 1.833 122.149 120.300 0.027 0.000 2.863 271 Y HA 0.381 4.931 4.550 -0.000 0.000 0.348 271 Y C -2.234 173.696 175.900 0.048 0.000 1.028 271 Y CA -3.219 54.900 58.100 0.033 0.000 1.213 271 Y CB -0.493 37.983 38.460 0.028 0.000 1.120 271 Y HN -0.002 nan 8.280 nan 0.000 0.598 272 P HA 0.212 nan 4.420 nan 0.000 0.274 272 P C -2.566 174.823 177.300 0.149 0.000 1.231 272 P CA -1.459 61.734 63.100 0.156 0.000 0.790 272 P CB 0.586 32.373 31.700 0.144 0.000 0.951 273 P HA 0.089 nan 4.420 nan 0.000 0.269 273 P C 0.038 177.409 177.300 0.118 0.000 1.215 273 P CA -0.073 62.997 63.100 -0.049 0.000 0.780 273 P CB 0.271 31.609 31.700 -0.602 0.000 0.898 274 E N 0.639 120.874 120.200 0.058 0.000 2.392 274 E HA 0.066 4.416 4.350 0.000 0.000 0.256 274 E C 0.503 177.226 176.600 0.205 0.000 1.145 274 E CA -0.839 55.630 56.400 0.115 0.000 0.929 274 E CB 0.277 30.018 29.700 0.068 0.000 0.998 274 E HN 0.027 nan 8.360 nan 0.000 0.442 275 V N 1.929 121.960 119.914 0.194 0.000 2.324 275 V HA -0.349 3.771 4.120 0.000 0.000 0.250 275 V C 2.398 178.627 176.094 0.226 0.000 1.060 275 V CA 2.574 65.008 62.300 0.224 0.000 1.042 275 V CB -1.147 30.738 31.823 0.104 0.000 0.650 275 V HN 0.887 nan 8.190 nan 0.000 0.450 276 A N -0.541 122.365 122.820 0.143 0.000 1.986 276 A HA -0.290 4.030 4.320 0.000 0.000 0.220 276 A C 2.166 179.833 177.584 0.137 0.000 1.171 276 A CA 2.117 54.231 52.037 0.128 0.000 0.640 276 A CB -0.474 18.575 19.000 0.082 0.000 0.811 276 A HN 0.677 nan 8.150 nan 0.000 0.451 277 E N -1.371 118.863 120.200 0.057 0.000 2.107 277 E HA -0.119 4.231 4.350 0.000 0.000 0.191 277 E C 1.597 178.135 176.600 -0.103 0.000 0.982 277 E CA 1.040 57.400 56.400 -0.066 0.000 0.809 277 E CB -0.247 29.252 29.700 -0.335 0.000 0.756 277 E HN 0.731 nan 8.360 nan 0.000 0.459 278 F N 0.365 120.303 119.950 -0.019 0.000 2.186 278 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 278 F C 2.291 178.195 175.800 0.173 0.000 1.090 278 F CA 0.695 58.726 58.000 0.052 0.000 1.307 278 F CB -0.425 38.586 39.000 0.019 0.000 1.019 278 F HN -0.121 nan 8.300 nan 0.000 0.489 279 V N -0.921 119.192 119.914 0.332 0.000 2.358 279 V HA -0.323 3.797 4.120 0.000 0.000 0.246 279 V C 2.049 178.302 176.094 0.266 0.000 1.047 279 V CA 1.801 64.267 62.300 0.276 0.000 1.035 279 V CB -0.944 31.009 31.823 0.216 0.000 0.658 279 V HN 0.385 nan 8.190 nan 0.000 0.452 280 Y N 1.744 122.134 120.300 0.150 0.000 2.128 280 Y HA -0.252 4.298 4.550 0.000 0.000 0.284 280 Y C 2.313 178.321 175.900 0.179 0.000 1.154 280 Y CA 2.293 60.476 58.100 0.137 0.000 1.149 280 Y CB -0.238 38.295 38.460 0.122 0.000 0.976 280 Y HN 0.382 nan 8.280 nan 0.000 0.505 281 I N -1.553 119.169 120.570 0.253 0.000 2.830 281 I HA -0.097 4.073 4.170 0.000 0.000 0.263 281 I C 1.787 178.134 176.117 0.383 0.000 1.230 281 I CA 1.608 63.079 61.300 0.286 0.000 1.480 281 I CB -1.194 37.045 38.000 0.398 0.000 1.095 281 I HN 0.329 nan 8.210 nan 0.000 0.455 282 T N -2.391 112.339 114.554 0.292 0.000 3.215 282 T HA -0.026 4.324 4.350 0.000 0.000 0.254 282 T C 0.767 175.417 174.700 -0.083 0.000 1.149 282 T CA 0.626 62.787 62.100 0.102 0.000 1.042 282 T CB -0.758 68.223 68.868 0.187 0.000 0.966 282 T HN 0.511 nan 8.240 nan 0.000 0.534 283 D N 1.639 121.984 120.400 -0.093 0.000 2.811 283 D HA -0.180 4.460 4.640 0.000 0.000 0.231 283 D C -0.231 175.992 176.300 -0.129 0.000 1.157 283 D CA 1.234 55.136 54.000 -0.163 0.000 0.716 283 D CB -1.581 39.130 40.800 -0.149 0.000 1.077 283 D HN 0.605 nan 8.370 nan 0.000 0.428 284 D N -3.093 117.259 120.400 -0.081 0.000 2.981 284 D HA -0.183 4.457 4.640 0.000 0.000 0.223 284 D C 1.042 177.274 176.300 -0.114 0.000 1.151 284 D CA 1.313 55.284 54.000 -0.047 0.000 0.827 284 D CB -1.538 39.250 40.800 -0.020 0.000 1.101 284 D HN 0.480 nan 8.370 nan 0.000 0.426 285 T N -1.259 113.147 114.554 -0.248 0.000 2.821 285 T HA -0.123 4.227 4.350 0.000 0.000 0.267 285 T C 0.787 175.238 174.700 -0.415 0.000 1.046 285 T CA 1.127 62.960 62.100 -0.446 0.000 1.139 285 T CB 0.058 68.444 68.868 -0.804 0.000 0.871 285 T HN 0.228 nan 8.240 nan 0.000 0.454 286 Y N 1.295 121.594 120.300 -0.001 0.000 2.528 286 Y HA 0.510 5.060 4.550 0.000 0.000 0.335 286 Y C 0.852 176.769 175.900 0.030 0.000 1.093 286 Y CA -2.080 56.027 58.100 0.012 0.000 1.134 286 Y CB 0.694 39.163 38.460 0.015 0.000 1.253 286 Y HN -0.054 nan 8.280 nan 0.000 0.478 287 T N -2.254 112.424 114.554 0.206 0.000 2.881 287 T HA 0.249 4.599 4.350 0.000 0.000 0.278 287 T C 1.062 175.837 174.700 0.125 0.000 0.982 287 T CA -0.819 61.359 62.100 0.130 0.000 0.989 287 T CB 1.305 70.228 68.868 0.091 0.000 1.058 287 T HN 0.756 nan 8.240 nan 0.000 0.529 288 K N 0.150 120.611 120.400 0.102 0.000 2.148 288 K HA -0.112 4.208 4.320 0.000 0.000 0.204 288 K C 2.140 178.777 176.600 0.061 0.000 1.050 288 K CA 1.235 57.575 56.287 0.090 0.000 0.942 288 K CB -0.169 32.381 32.500 0.083 0.000 0.724 288 K HN 0.620 nan 8.250 nan 0.000 0.446 289 K N 1.099 121.531 120.400 0.054 0.000 2.057 289 K HA -0.151 4.169 4.320 0.000 0.000 0.207 289 K C 1.985 178.600 176.600 0.025 0.000 1.049 289 K CA 1.594 57.904 56.287 0.038 0.000 0.931 289 K CB 0.019 32.542 32.500 0.037 0.000 0.714 289 K HN 0.205 nan 8.250 nan 0.000 0.440 290 Q N -0.321 119.497 119.800 0.029 0.000 2.061 290 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 290 Q C 2.057 178.026 176.000 -0.052 0.000 0.984 290 Q CA 1.801 57.599 55.803 -0.009 0.000 0.846 290 Q CB -0.100 28.643 28.738 0.009 0.000 0.902 290 Q HN 0.137 nan 8.270 nan 0.000 0.421 291 V N 0.682 120.582 119.914 -0.024 0.000 2.295 291 V HA -0.249 3.871 4.120 0.000 0.000 0.246 291 V C 2.103 178.161 176.094 -0.061 0.000 1.049 291 V CA 1.323 63.594 62.300 -0.049 0.000 1.024 291 V CB -0.431 31.405 31.823 0.021 0.000 0.648 291 V HN 0.292 nan 8.190 nan 0.000 0.447 292 L N -0.371 120.837 121.223 -0.026 0.000 2.056 292 L HA -0.055 4.285 4.340 0.000 0.000 0.207 292 L C 2.551 179.417 176.870 -0.007 0.000 1.078 292 L CA 1.713 56.539 54.840 -0.022 0.000 0.749 292 L CB -1.090 40.971 42.059 0.003 0.000 0.901 292 L HN 0.249 nan 8.230 nan 0.000 0.433 293 R N -1.588 118.911 120.500 -0.001 0.000 2.096 293 R HA -0.184 4.156 4.340 0.000 0.000 0.235 293 R C 2.123 178.414 176.300 -0.014 0.000 1.127 293 R CA 1.486 57.593 56.100 0.012 0.000 0.968 293 R CB -0.386 29.914 30.300 0.000 0.000 0.861 293 R HN 0.226 nan 8.270 nan 0.000 0.440 294 M N 1.252 120.811 119.600 -0.069 0.000 2.175 294 M HA -0.144 4.336 4.480 0.000 0.000 0.264 294 M C 1.960 178.179 176.300 -0.136 0.000 1.063 294 M CA 1.636 56.861 55.300 -0.125 0.000 1.119 294 M CB -0.170 32.308 32.600 -0.203 0.000 1.377 294 M HN 0.070 nan 8.290 nan 0.000 0.415 295 E N -1.270 118.861 120.200 -0.116 0.000 2.058 295 E HA -0.311 4.039 4.350 0.000 0.000 0.194 295 E C 2.056 178.600 176.600 -0.092 0.000 0.997 295 E CA 1.872 58.190 56.400 -0.136 0.000 0.801 295 E CB -0.428 29.192 29.700 -0.133 0.000 0.746 295 E HN 0.801 nan 8.360 nan 0.000 0.450 296 H N -0.714 118.278 119.070 -0.131 0.000 2.353 296 H HA -0.129 4.427 4.556 -0.000 0.000 0.300 296 H C 2.287 177.548 175.328 -0.110 0.000 1.090 296 H CA 1.007 56.984 56.048 -0.117 0.000 1.327 296 H CB 0.134 29.860 29.762 -0.059 0.000 1.383 296 H HN 0.199 nan 8.280 nan 0.000 0.508 297 L N 0.406 121.661 121.223 0.053 0.000 2.042 297 L HA -0.164 4.176 4.340 0.000 0.000 0.210 297 L C 2.253 179.184 176.870 0.101 0.000 1.076 297 L CA 1.209 56.075 54.840 0.044 0.000 0.749 297 L CB -0.590 41.511 42.059 0.070 0.000 0.893 297 L HN 0.169 nan 8.230 nan 0.000 0.432 298 V N -0.607 119.300 119.914 -0.012 0.000 2.358 298 V HA -0.295 3.825 4.120 0.000 0.000 0.246 298 V C 2.560 178.590 176.094 -0.107 0.000 1.047 298 V CA 1.836 64.111 62.300 -0.041 0.000 1.035 298 V CB -0.529 31.122 31.823 -0.287 0.000 0.658 298 V HN 0.418 nan 8.190 nan 0.000 0.452 299 L N -0.524 120.555 121.223 -0.241 0.000 2.042 299 L HA -0.228 4.112 4.340 0.000 0.000 0.210 299 L C 2.634 179.299 176.870 -0.342 0.000 1.076 299 L CA 1.788 56.326 54.840 -0.503 0.000 0.749 299 L CB -0.570 40.999 42.059 -0.817 0.000 0.893 299 L HN 0.306 nan 8.230 nan 0.000 0.432 300 K N -0.535 119.797 120.400 -0.114 0.000 2.001 300 K HA -0.129 4.191 4.320 0.000 0.000 0.208 300 K C 2.027 178.609 176.600 -0.029 0.000 1.048 300 K CA 1.252 57.523 56.287 -0.026 0.000 0.932 300 K CB -0.274 32.218 32.500 -0.013 0.000 0.715 300 K HN 0.084 nan 8.250 nan 0.000 0.437 301 V N 1.945 121.851 119.914 -0.013 0.000 2.407 301 V HA -0.203 3.917 4.120 0.000 0.000 0.248 301 V C 1.994 178.059 176.094 -0.049 0.000 1.055 301 V CA 1.543 63.816 62.300 -0.044 0.000 1.049 301 V CB -0.372 31.416 31.823 -0.058 0.000 0.662 301 V HN 0.298 nan 8.190 nan 0.000 0.455 302 L N 0.682 121.875 121.223 -0.051 0.000 2.591 302 L HA 0.064 4.404 4.340 0.000 0.000 0.228 302 L C 1.399 178.230 176.870 -0.065 0.000 1.133 302 L CA 0.764 55.555 54.840 -0.082 0.000 0.880 302 L CB -0.989 40.971 42.059 -0.165 0.000 1.033 302 L HN 0.677 nan 8.230 nan 0.000 0.450 303 T N -3.396 111.138 114.554 -0.033 0.000 3.760 303 T HA -0.343 4.007 4.350 0.000 0.000 0.366 303 T C 0.432 175.229 174.700 0.162 0.000 0.761 303 T CA 0.712 62.848 62.100 0.061 0.000 1.887 303 T CB -2.536 66.366 68.868 0.057 0.000 1.811 303 T HN 0.373 nan 8.240 nan 0.000 0.749 304 F N -1.215 118.695 119.950 -0.067 0.000 2.973 304 F HA -0.157 4.370 4.527 0.000 0.000 0.299 304 F C 0.570 176.305 175.800 -0.109 0.000 0.737 304 F CA 1.305 59.253 58.000 -0.087 0.000 1.151 304 F CB -1.388 37.587 39.000 -0.042 0.000 1.440 304 F HN 0.522 nan 8.300 nan 0.000 0.367 305 D N 1.892 122.295 120.400 0.005 0.000 2.483 305 D HA 0.340 4.980 4.640 0.000 0.000 0.220 305 D C 1.185 177.396 176.300 -0.149 0.000 1.173 305 D CA 0.029 54.012 54.000 -0.028 0.000 0.964 305 D CB 0.279 41.072 40.800 -0.010 0.000 1.046 305 D HN 0.341 nan 8.370 nan 0.000 0.517 306 L N 0.394 121.487 121.223 -0.216 0.000 2.701 306 L HA 0.215 4.555 4.340 0.000 0.000 0.238 306 L C 1.371 177.936 176.870 -0.507 0.000 1.106 306 L CA 0.003 54.575 54.840 -0.447 0.000 0.898 306 L CB 0.394 42.076 42.059 -0.628 0.000 1.188 306 L HN 0.151 nan 8.230 nan 0.000 0.508 307 A N 1.521 124.139 122.820 -0.336 0.000 3.077 307 A HA 0.578 4.898 4.320 0.000 0.000 0.255 307 A C 0.665 178.226 177.584 -0.039 0.000 1.728 307 A CA -0.099 51.841 52.037 -0.161 0.000 1.383 307 A CB -0.754 18.347 19.000 0.169 0.000 1.097 307 A HN 0.213 nan 8.150 nan 0.000 0.634 308 A N 2.114 124.906 122.820 -0.047 0.000 2.310 308 A HA 0.694 5.014 4.320 0.000 0.000 0.299 308 A C -2.616 174.964 177.584 -0.007 0.000 1.147 308 A CA -1.676 50.362 52.037 0.002 0.000 0.818 308 A CB 0.149 19.184 19.000 0.059 0.000 1.096 308 A HN 0.424 nan 8.150 nan 0.000 0.495 309 P HA 0.301 nan 4.420 nan 0.000 0.271 309 P C -0.068 177.258 177.300 0.042 0.000 1.216 309 P CA 0.190 63.272 63.100 -0.031 0.000 0.776 309 P CB 0.970 32.688 31.700 0.029 0.000 0.881 310 T N -1.882 112.670 114.554 -0.003 0.000 2.916 310 T HA 0.294 4.644 4.350 0.000 0.000 0.292 310 T C 1.058 175.804 174.700 0.075 0.000 1.064 310 T CA -0.768 61.356 62.100 0.040 0.000 1.011 310 T CB 0.625 69.468 68.868 -0.042 0.000 1.152 310 T HN -0.038 nan 8.240 nan 0.000 0.510 311 V N 1.677 121.641 119.914 0.083 0.000 2.278 311 V HA -0.232 3.888 4.120 0.000 0.000 0.251 311 V C 2.825 178.819 176.094 -0.167 0.000 1.062 311 V CA 2.698 65.020 62.300 0.037 0.000 1.038 311 V CB -1.326 30.551 31.823 0.090 0.000 0.646 311 V HN 1.040 nan 8.190 nan 0.000 0.447 312 N N -0.155 118.260 118.700 -0.476 0.000 2.094 312 N HA -0.246 4.494 4.740 0.000 0.000 0.191 312 N C 1.907 177.230 175.510 -0.312 0.000 1.023 312 N CA 1.945 54.724 53.050 -0.450 0.000 0.857 312 N CB -0.196 37.928 38.487 -0.605 0.000 1.013 312 N HN 0.586 nan 8.380 nan 0.000 0.426 313 Q N -1.411 118.216 119.800 -0.289 0.000 2.084 313 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 313 Q C 1.623 177.352 176.000 -0.451 0.000 0.978 313 Q CA 1.414 57.016 55.803 -0.334 0.000 0.844 313 Q CB -0.142 28.373 28.738 -0.371 0.000 0.898 313 Q HN 0.447 nan 8.270 nan 0.000 0.426 314 F N 0.331 120.077 119.950 -0.339 0.000 2.146 314 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 314 F C 2.029 177.235 175.800 -0.989 0.000 1.096 314 F CA 0.851 58.508 58.000 -0.572 0.000 1.275 314 F CB -0.332 38.373 39.000 -0.492 0.000 1.008 314 F HN 0.019 nan 8.300 nan 0.000 0.480 315 L N -0.143 120.699 121.223 -0.635 0.000 2.012 315 L HA -0.274 4.066 4.340 0.000 0.000 0.210 315 L C 2.733 178.876 176.870 -1.210 0.000 1.073 315 L CA 2.071 56.370 54.840 -0.901 0.000 0.748 315 L CB -1.266 40.396 42.059 -0.661 0.000 0.891 315 L HN 0.323 nan 8.230 nan 0.000 0.431 316 T N -3.376 110.743 114.554 -0.724 0.000 2.759 316 T HA -0.273 4.077 4.350 0.000 0.000 0.269 316 T C 1.748 176.296 174.700 -0.253 0.000 1.042 316 T CA 1.346 63.202 62.100 -0.408 0.000 1.140 316 T CB -0.322 68.458 68.868 -0.146 0.000 0.864 316 T HN 0.388 nan 8.240 nan 0.000 0.455 317 Q N -0.366 119.275 119.800 -0.264 0.000 2.046 317 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 317 Q C 2.260 178.262 176.000 0.003 0.000 0.975 317 Q CA 1.517 57.270 55.803 -0.083 0.000 0.836 317 Q CB -0.280 28.436 28.738 -0.038 0.000 0.896 317 Q HN 0.604 nan 8.270 nan 0.000 0.428 318 Y N -0.591 119.509 120.300 -0.334 0.000 2.224 318 Y HA -0.184 4.366 4.550 0.000 0.000 0.289 318 Y C 2.026 177.643 175.900 -0.470 0.000 1.146 318 Y CA 0.377 58.147 58.100 -0.550 0.000 1.182 318 Y CB -0.782 37.223 38.460 -0.758 0.000 0.983 318 Y HN 0.116 nan 8.280 nan 0.000 0.524 319 F N -0.225 119.587 119.950 -0.232 0.000 2.307 319 F HA -0.182 4.345 4.527 -0.000 0.000 0.301 319 F C 2.089 177.918 175.800 0.047 0.000 1.076 319 F CA 0.475 58.431 58.000 -0.074 0.000 1.383 319 F CB -1.481 37.539 39.000 0.033 0.000 1.055 319 F HN 0.059 nan 8.300 nan 0.000 0.526 320 L N -1.081 120.285 121.223 0.238 0.000 2.456 320 L HA -0.156 4.184 4.340 0.000 0.000 0.224 320 L C 1.716 178.637 176.870 0.086 0.000 1.148 320 L CA 0.882 55.808 54.840 0.143 0.000 0.825 320 L CB -0.667 41.435 42.059 0.072 0.000 0.937 320 L HN 0.282 nan 8.230 nan 0.000 0.450 321 H N -0.790 118.292 119.070 0.020 0.000 2.529 321 H HA 0.179 4.735 4.556 0.000 0.000 0.277 321 H C 0.353 175.745 175.328 0.107 0.000 1.004 321 H CA -0.277 55.777 56.048 0.011 0.000 1.167 321 H CB 0.480 30.195 29.762 -0.079 0.000 1.445 321 H HN 0.450 nan 8.280 nan 0.000 0.554 322 Q N 1.479 121.444 119.800 0.275 0.000 2.373 322 Q HA 0.109 4.449 4.340 0.000 0.000 0.255 322 Q C -0.181 175.888 176.000 0.116 0.000 0.980 322 Q CA 0.281 56.233 55.803 0.247 0.000 0.882 322 Q CB 1.030 29.918 28.738 0.250 0.000 1.249 322 Q HN 0.164 nan 8.270 nan 0.000 0.438 323 Q N 2.527 122.378 119.800 0.085 0.000 2.709 323 Q HA 0.318 4.658 4.340 0.000 0.000 0.232 323 Q C -2.607 173.409 176.000 0.028 0.000 0.856 323 Q CA -1.294 54.533 55.803 0.040 0.000 0.788 323 Q CB 0.970 29.723 28.738 0.024 0.000 1.386 323 Q HN 0.363 nan 8.270 nan 0.000 0.453 324 P HA 0.663 nan 4.420 nan 0.000 0.283 324 P C -0.967 176.350 177.300 0.028 0.000 1.278 324 P CA -0.786 62.325 63.100 0.019 0.000 0.834 324 P CB 0.792 32.494 31.700 0.003 0.000 1.150 325 A N 1.483 124.320 122.820 0.027 0.000 2.540 325 A HA 0.171 4.491 4.320 0.000 0.000 0.239 325 A C 0.345 177.920 177.584 -0.016 0.000 1.061 325 A CA 0.116 52.167 52.037 0.023 0.000 0.758 325 A CB -0.739 18.273 19.000 0.020 0.000 0.991 325 A HN 0.612 nan 8.150 nan 0.000 0.502 326 N N 1.759 120.435 118.700 -0.040 0.000 2.549 326 N HA 0.136 4.876 4.740 0.000 0.000 0.281 326 N C 0.580 176.010 175.510 -0.134 0.000 1.084 326 N CA -0.044 52.959 53.050 -0.078 0.000 0.862 326 N CB 1.444 39.896 38.487 -0.058 0.000 1.333 326 N HN 0.759 nan 8.380 nan 0.000 0.523 327 C N 2.641 121.833 119.300 -0.181 0.000 2.472 327 C HA 0.148 4.608 4.460 0.000 0.000 0.278 327 C C 1.983 176.818 174.990 -0.257 0.000 1.447 327 C CA 0.046 58.923 59.018 -0.236 0.000 1.773 327 C CB -0.670 26.901 27.740 -0.281 0.000 1.793 327 C HN 0.627 nan 8.230 nan 0.000 0.544 328 K N 1.289 121.553 120.400 -0.226 0.000 2.062 328 K HA -0.021 4.299 4.320 0.000 0.000 0.205 328 K C 2.136 178.716 176.600 -0.033 0.000 1.051 328 K CA 1.391 57.617 56.287 -0.102 0.000 0.941 328 K CB -0.138 32.314 32.500 -0.080 0.000 0.719 328 K HN 0.476 nan 8.250 nan 0.000 0.440 329 V N 1.782 121.656 119.914 -0.066 0.000 2.270 329 V HA -0.234 3.886 4.120 0.000 0.000 0.245 329 V C 1.978 178.037 176.094 -0.059 0.000 1.043 329 V CA 1.758 64.032 62.300 -0.043 0.000 1.014 329 V CB -0.444 31.347 31.823 -0.053 0.000 0.645 329 V HN 0.321 nan 8.190 nan 0.000 0.447 330 E N 0.326 120.369 120.200 -0.261 0.000 2.070 330 E HA -0.218 4.132 4.350 0.000 0.000 0.197 330 E C 2.403 178.966 176.600 -0.062 0.000 1.004 330 E CA 1.812 57.829 56.400 -0.638 0.000 0.805 330 E CB -0.249 28.998 29.700 -0.755 0.000 0.744 330 E HN 0.512 nan 8.360 nan 0.000 0.451 331 S N 0.682 116.448 115.700 0.110 0.000 2.383 331 S HA -0.114 4.356 4.470 0.000 0.000 0.227 331 S C 1.841 176.609 174.600 0.280 0.000 1.026 331 S CA 0.579 58.987 58.200 0.347 0.000 0.981 331 S CB -0.103 63.383 63.200 0.478 0.000 0.818 331 S HN 0.136 nan 8.310 nan 0.000 0.472 332 L N 1.777 123.096 121.223 0.160 0.000 2.156 332 L HA 0.196 4.536 4.340 0.000 0.000 0.208 332 L C 2.248 179.188 176.870 0.117 0.000 1.095 332 L CA 1.454 56.357 54.840 0.106 0.000 0.770 332 L CB -1.022 41.074 42.059 0.061 0.000 0.914 332 L HN 0.215 nan 8.230 nan 0.000 0.439 333 A N -0.622 122.318 122.820 0.200 0.000 1.877 333 A HA -0.255 4.065 4.320 0.000 0.000 0.216 333 A C 2.394 180.113 177.584 0.226 0.000 1.186 333 A CA 2.085 54.295 52.037 0.288 0.000 0.620 333 A CB -0.626 18.750 19.000 0.628 0.000 0.822 333 A HN 0.516 nan 8.150 nan 0.000 0.443 334 M N -1.818 117.963 119.600 0.302 0.000 2.108 334 M HA -0.129 4.351 4.480 0.000 0.000 0.261 334 M C 1.984 178.262 176.300 -0.036 0.000 1.066 334 M CA 2.132 57.583 55.300 0.251 0.000 1.107 334 M CB -0.281 32.575 32.600 0.427 0.000 1.356 334 M HN 0.556 nan 8.290 nan 0.000 0.406 335 F N 0.786 120.414 119.950 -0.537 0.000 2.069 335 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 335 F C 1.660 177.139 175.800 -0.535 0.000 1.113 335 F CA 1.840 59.201 58.000 -1.065 0.000 1.214 335 F CB -0.541 37.838 39.000 -1.035 0.000 0.978 335 F HN 0.048 nan 8.300 nan 0.000 0.474 336 L N 0.013 120.909 121.223 -0.545 0.000 2.093 336 L HA -0.093 4.247 4.340 0.000 0.000 0.208 336 L C 2.811 179.438 176.870 -0.405 0.000 1.085 336 L CA 1.196 55.691 54.840 -0.575 0.000 0.755 336 L CB -1.548 40.300 42.059 -0.350 0.000 0.904 336 L HN 0.374 nan 8.230 nan 0.000 0.435 337 G N -0.614 108.058 108.800 -0.213 0.000 2.422 337 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 337 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 337 G C 1.501 176.326 174.900 -0.125 0.000 1.146 337 G CA 0.643 45.685 45.100 -0.096 0.000 0.769 337 G HN 0.386 nan 8.290 nan 0.000 0.547 338 E N -0.243 119.837 120.200 -0.200 0.000 2.107 338 E HA 0.059 4.409 4.350 0.000 0.000 0.191 338 E C 2.525 178.909 176.600 -0.361 0.000 0.982 338 E CA 0.120 56.366 56.400 -0.256 0.000 0.809 338 E CB -0.135 29.462 29.700 -0.171 0.000 0.756 338 E HN 0.403 nan 8.360 nan 0.000 0.459 339 L N 0.827 121.741 121.223 -0.514 0.000 2.187 339 L HA -0.182 4.158 4.340 0.000 0.000 0.213 339 L C 2.589 179.200 176.870 -0.431 0.000 1.100 339 L CA 1.301 55.840 54.840 -0.503 0.000 0.765 339 L CB -0.549 41.136 42.059 -0.623 0.000 0.904 339 L HN 0.244 nan 8.230 nan 0.000 0.437 340 S N -0.163 115.216 115.700 -0.536 0.000 2.428 340 S HA -0.093 4.377 4.470 0.000 0.000 0.230 340 S C 1.866 176.278 174.600 -0.314 0.000 1.014 340 S CA 0.564 58.292 58.200 -0.786 0.000 0.957 340 S CB -0.460 62.199 63.200 -0.902 0.000 0.784 340 S HN 0.408 nan 8.310 nan 0.000 0.499 341 L N 0.723 121.810 121.223 -0.226 0.000 2.201 341 L HA 0.006 4.346 4.340 0.000 0.000 0.212 341 L C 2.339 179.182 176.870 -0.044 0.000 1.105 341 L CA 0.612 55.379 54.840 -0.122 0.000 0.775 341 L CB -0.537 41.401 42.059 -0.203 0.000 0.913 341 L HN 0.316 nan 8.230 nan 0.000 0.440 342 I N -0.636 119.894 120.570 -0.067 0.000 2.286 342 I HA -0.126 4.044 4.170 0.000 0.000 0.245 342 I C 0.338 176.515 176.117 0.101 0.000 1.104 342 I CA 1.183 62.479 61.300 -0.007 0.000 1.397 342 I CB -0.624 37.303 38.000 -0.121 0.000 1.072 342 I HN 0.196 nan 8.210 nan 0.000 0.417 343 D N 1.436 121.938 120.400 0.169 0.000 2.473 343 D HA 0.371 5.011 4.640 0.000 0.000 0.226 343 D C 1.130 177.565 176.300 0.226 0.000 1.089 343 D CA -0.011 54.133 54.000 0.240 0.000 0.883 343 D CB 1.964 42.970 40.800 0.343 0.000 1.029 343 D HN 0.006 nan 8.370 nan 0.000 0.517 344 A N 2.492 125.379 122.820 0.110 0.000 1.908 344 A HA -0.161 4.159 4.320 0.000 0.000 0.218 344 A C 1.033 178.613 177.584 -0.006 0.000 1.181 344 A CA 1.149 53.216 52.037 0.050 0.000 0.627 344 A CB -0.039 18.933 19.000 -0.047 0.000 0.818 344 A HN 0.422 nan 8.150 nan 0.000 0.445 345 D N -1.060 119.317 120.400 -0.037 0.000 2.317 345 D HA 0.385 5.025 4.640 0.000 0.000 0.234 345 D C -1.930 174.297 176.300 -0.122 0.000 1.112 345 D CA -2.168 51.774 54.000 -0.097 0.000 0.840 345 D CB 1.407 42.151 40.800 -0.092 0.000 1.078 345 D HN 0.081 nan 8.370 nan 0.000 0.486 346 P HA 0.046 nan 4.420 nan 0.000 0.264 346 P C 0.554 177.661 177.300 -0.322 0.000 1.259 346 P CA 0.127 63.018 63.100 -0.348 0.000 0.841 346 P CB 0.113 31.590 31.700 -0.371 0.000 1.232 347 Y N -0.464 119.879 120.300 0.072 0.000 2.509 347 Y HA -0.025 4.525 4.550 -0.000 0.000 0.293 347 Y C 2.078 178.019 175.900 0.067 0.000 1.133 347 Y CA 0.316 58.507 58.100 0.153 0.000 1.283 347 Y CB -0.958 37.579 38.460 0.128 0.000 1.001 347 Y HN -0.144 nan 8.280 nan 0.000 0.555 348 L N 0.940 122.215 121.223 0.087 0.000 2.191 348 L HA -0.204 4.136 4.340 0.000 0.000 0.212 348 L C 2.222 179.071 176.870 -0.036 0.000 1.103 348 L CA 1.678 56.545 54.840 0.045 0.000 0.769 348 L CB -0.787 41.278 42.059 0.011 0.000 0.908 348 L HN 0.311 nan 8.230 nan 0.000 0.438 349 K N -2.417 117.862 120.400 -0.202 0.000 2.459 349 K HA -0.072 4.248 4.320 0.000 0.000 0.193 349 K C -0.435 175.960 176.600 -0.340 0.000 1.030 349 K CA 0.227 56.322 56.287 -0.321 0.000 1.026 349 K CB -0.109 32.120 32.500 -0.451 0.000 0.809 349 K HN 0.080 nan 8.250 nan 0.000 0.504 350 Y N 1.477 121.788 120.300 0.017 0.000 2.387 350 Y HA 0.360 4.910 4.550 -0.000 0.000 0.336 350 Y C 0.278 176.183 175.900 0.008 0.000 1.067 350 Y CA -1.415 56.687 58.100 0.003 0.000 1.114 350 Y CB 1.203 39.682 38.460 0.032 0.000 1.208 350 Y HN -0.183 nan 8.280 nan 0.000 0.458 351 L N 5.014 126.319 121.223 0.136 0.000 2.417 351 L HA 0.173 4.513 4.340 0.000 0.000 0.268 351 L C -1.391 175.491 176.870 0.020 0.000 1.158 351 L CA -1.548 53.326 54.840 0.057 0.000 0.819 351 L CB 0.599 42.665 42.059 0.012 0.000 1.112 351 L HN 0.456 nan 8.230 nan 0.000 0.458 352 P HA -0.256 nan 4.420 nan 0.000 0.218 352 P C 1.546 178.766 177.300 -0.134 0.000 1.152 352 P CA 1.780 64.912 63.100 0.054 0.000 0.857 352 P CB 0.118 31.950 31.700 0.221 0.000 0.787 353 S N -1.993 113.395 115.700 -0.520 0.000 2.402 353 S HA -0.089 4.381 4.470 0.000 0.000 0.229 353 S C 1.942 176.468 174.600 -0.123 0.000 1.021 353 S CA 1.255 59.016 58.200 -0.732 0.000 0.974 353 S CB -1.495 61.206 63.200 -0.831 0.000 0.800 353 S HN -0.018 nan 8.310 nan 0.000 0.484 354 V N 1.977 121.755 119.914 -0.228 0.000 2.346 354 V HA 0.008 4.128 4.120 0.000 0.000 0.244 354 V C 2.436 178.383 176.094 -0.245 0.000 1.037 354 V CA 1.394 63.450 62.300 -0.405 0.000 1.029 354 V CB -0.694 30.880 31.823 -0.415 0.000 0.663 354 V HN 0.438 nan 8.190 nan 0.000 0.454 355 I N 0.883 121.375 120.570 -0.130 0.000 2.151 355 I HA -0.298 3.872 4.170 0.000 0.000 0.243 355 I C 2.706 178.817 176.117 -0.011 0.000 1.080 355 I CA 1.765 63.016 61.300 -0.081 0.000 1.339 355 I CB -0.645 37.343 38.000 -0.021 0.000 1.039 355 I HN 0.294 nan 8.210 nan 0.000 0.409 356 A N 0.883 123.732 122.820 0.049 0.000 1.940 356 A HA -0.163 4.157 4.320 0.000 0.000 0.219 356 A C 2.429 180.276 177.584 0.438 0.000 1.176 356 A CA 2.040 54.175 52.037 0.164 0.000 0.631 356 A CB -1.472 17.546 19.000 0.030 0.000 0.814 356 A HN 0.499 nan 8.150 nan 0.000 0.446 357 G N -0.629 108.388 108.800 0.361 0.000 2.421 357 G HA2 0.013 3.973 3.960 0.000 0.000 0.216 357 G HA3 0.013 3.973 3.960 0.000 0.000 0.216 357 G C 1.758 176.625 174.900 -0.055 0.000 1.171 357 G CA 1.421 46.549 45.100 0.047 0.000 0.775 357 G HN 0.820 nan 8.290 nan 0.000 0.543 358 A N 0.992 123.747 122.820 -0.109 0.000 1.930 358 A HA 0.336 4.656 4.320 0.000 0.000 0.217 358 A C 2.771 180.411 177.584 0.093 0.000 1.175 358 A CA 2.112 54.110 52.037 -0.064 0.000 0.627 358 A CB -0.645 18.267 19.000 -0.147 0.000 0.815 358 A HN 0.734 nan 8.150 nan 0.000 0.443 359 A N -1.251 121.645 122.820 0.126 0.000 1.898 359 A HA 0.010 4.330 4.320 0.000 0.000 0.216 359 A C 2.010 179.778 177.584 0.307 0.000 1.181 359 A CA 1.526 53.655 52.037 0.154 0.000 0.620 359 A CB -0.664 18.406 19.000 0.117 0.000 0.819 359 A HN 0.599 nan 8.150 nan 0.000 0.442 360 F N 0.275 120.413 119.950 0.314 0.000 2.146 360 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 360 F C 2.177 178.215 175.800 0.396 0.000 1.096 360 F CA 1.983 60.245 58.000 0.436 0.000 1.275 360 F CB -0.618 38.757 39.000 0.625 0.000 1.008 360 F HN 0.525 nan 8.300 nan 0.000 0.480 361 H N -0.414 118.813 119.070 0.262 0.000 2.326 361 H HA -0.140 4.416 4.556 0.000 0.000 0.301 361 H C 2.062 177.439 175.328 0.082 0.000 1.081 361 H CA 2.239 58.367 56.048 0.134 0.000 1.334 361 H CB -0.578 29.262 29.762 0.130 0.000 1.385 361 H HN 0.280 nan 8.280 nan 0.000 0.504 362 L N 0.404 121.612 121.223 -0.025 0.000 2.056 362 L HA 0.043 4.383 4.340 0.000 0.000 0.207 362 L C 2.447 179.344 176.870 0.044 0.000 1.078 362 L CA 1.921 56.756 54.840 -0.008 0.000 0.749 362 L CB -1.368 40.760 42.059 0.115 0.000 0.901 362 L HN 0.425 nan 8.230 nan 0.000 0.433 363 A N -0.821 122.018 122.820 0.032 0.000 1.873 363 A HA -0.191 4.129 4.320 0.000 0.000 0.215 363 A C 2.244 179.802 177.584 -0.043 0.000 1.186 363 A CA 1.808 53.863 52.037 0.029 0.000 0.616 363 A CB -0.999 18.052 19.000 0.085 0.000 0.823 363 A HN 0.422 nan 8.150 nan 0.000 0.442 364 L N -1.773 119.349 121.223 -0.170 0.000 2.012 364 L HA -0.188 4.152 4.340 0.000 0.000 0.210 364 L C 2.348 179.161 176.870 -0.096 0.000 1.073 364 L CA 2.292 57.003 54.840 -0.214 0.000 0.748 364 L CB -0.779 41.045 42.059 -0.391 0.000 0.891 364 L HN 0.551 nan 8.230 nan 0.000 0.431 365 Y N -0.315 119.843 120.300 -0.236 0.000 2.163 365 Y HA -0.233 4.317 4.550 -0.000 0.000 0.288 365 Y C 2.496 178.348 175.900 -0.079 0.000 1.136 365 Y CA 2.182 60.170 58.100 -0.187 0.000 1.147 365 Y CB -0.642 37.626 38.460 -0.319 0.000 0.987 365 Y HN 0.187 nan 8.280 nan 0.000 0.509 366 T N -0.470 114.093 114.554 0.015 0.000 2.684 366 T HA -0.196 4.154 4.350 0.000 0.000 0.267 366 T C 1.987 176.647 174.700 -0.066 0.000 1.036 366 T CA 1.957 64.066 62.100 0.014 0.000 1.148 366 T CB -0.757 68.230 68.868 0.199 0.000 0.863 366 T HN 0.187 nan 8.240 nan 0.000 0.436 367 V N 1.451 121.333 119.914 -0.053 0.000 2.300 367 V HA -0.082 4.038 4.120 0.000 0.000 0.241 367 V C 2.930 178.970 176.094 -0.090 0.000 1.034 367 V CA 2.015 64.281 62.300 -0.057 0.000 1.021 367 V CB -0.871 30.929 31.823 -0.039 0.000 0.662 367 V HN 0.711 nan 8.190 nan 0.000 0.458 368 T N -3.268 111.224 114.554 -0.104 0.000 3.021 368 T HA 0.344 4.694 4.350 0.000 0.000 0.245 368 T C 1.572 176.191 174.700 -0.136 0.000 1.028 368 T CA 1.229 63.270 62.100 -0.097 0.000 1.139 368 T CB 0.748 69.575 68.868 -0.068 0.000 0.884 368 T HN 1.045 nan 8.240 nan 0.000 0.457 369 G N 0.958 109.640 108.800 -0.198 0.000 2.168 369 G HA2 -0.163 3.797 3.960 0.000 0.000 0.197 369 G HA3 -0.163 3.797 3.960 0.000 0.000 0.197 369 G C -0.137 174.748 174.900 -0.024 0.000 0.997 369 G CA -0.078 44.862 45.100 -0.267 0.000 0.658 369 G HN 0.699 nan 8.290 nan 0.000 0.513 370 Q N 0.252 120.061 119.800 0.015 0.000 2.317 370 Q HA 0.696 5.036 4.340 0.000 0.000 0.229 370 Q C 0.038 176.137 176.000 0.166 0.000 0.984 370 Q CA 0.081 55.933 55.803 0.080 0.000 0.911 370 Q CB 1.207 29.960 28.738 0.027 0.000 1.217 370 Q HN 0.271 nan 8.270 nan 0.000 0.501 371 S N -0.318 115.504 115.700 0.204 0.000 2.677 371 S HA 0.268 4.738 4.470 0.000 0.000 0.304 371 S C -1.197 173.616 174.600 0.354 0.000 1.108 371 S CA -0.828 57.590 58.200 0.364 0.000 0.944 371 S CB 0.748 64.168 63.200 0.367 0.000 1.127 371 S HN 0.635 nan 8.310 nan 0.000 0.511 372 W N 4.106 125.594 121.300 0.313 0.000 2.571 372 W HA -0.034 4.626 4.660 0.000 0.000 0.351 372 W C -2.687 173.892 176.519 0.101 0.000 1.106 372 W CA -0.456 56.977 57.345 0.148 0.000 1.158 372 W CB -0.261 29.197 29.460 -0.002 0.000 1.161 372 W HN 0.334 nan 8.180 nan 0.000 0.578 373 P HA -0.058 nan 4.420 nan 0.000 0.272 373 P C 0.591 177.707 177.300 -0.307 0.000 1.230 373 P CA 0.185 63.153 63.100 -0.219 0.000 0.788 373 P CB 0.736 32.351 31.700 -0.142 0.000 0.949 374 E N 1.742 121.868 120.200 -0.123 0.000 2.038 374 E HA -0.205 4.145 4.350 0.000 0.000 0.195 374 E C 1.738 178.274 176.600 -0.107 0.000 1.000 374 E CA 2.432 58.784 56.400 -0.080 0.000 0.803 374 E CB -0.996 28.689 29.700 -0.025 0.000 0.750 374 E HN 0.433 nan 8.360 nan 0.000 0.448 375 S N -0.095 115.561 115.700 -0.075 0.000 2.419 375 S HA -0.148 4.322 4.470 0.000 0.000 0.235 375 S C 2.160 176.713 174.600 -0.078 0.000 1.019 375 S CA 1.229 59.428 58.200 -0.000 0.000 0.982 375 S CB -0.534 62.727 63.200 0.102 0.000 0.789 375 S HN 0.337 nan 8.310 nan 0.000 0.490 376 L N 0.414 121.414 121.223 -0.373 0.000 2.240 376 L HA 0.120 4.460 4.340 0.000 0.000 0.211 376 L C 2.393 179.031 176.870 -0.387 0.000 1.106 376 L CA 0.724 55.121 54.840 -0.737 0.000 0.793 376 L CB -0.413 40.745 42.059 -1.501 0.000 0.927 376 L HN 0.344 nan 8.230 nan 0.000 0.446 377 I N -0.602 119.845 120.570 -0.205 0.000 2.142 377 I HA -0.296 3.874 4.170 0.000 0.000 0.240 377 I C 2.656 178.793 176.117 0.034 0.000 1.078 377 I CA 1.208 62.578 61.300 0.116 0.000 1.343 377 I CB -0.428 37.662 38.000 0.150 0.000 1.046 377 I HN 0.175 nan 8.210 nan 0.000 0.405 378 R N 0.877 121.369 120.500 -0.014 0.000 2.103 378 R HA -0.240 4.100 4.340 0.000 0.000 0.242 378 R C 2.383 178.674 176.300 -0.014 0.000 1.142 378 R CA 1.724 57.822 56.100 -0.004 0.000 0.960 378 R CB -0.374 29.926 30.300 0.000 0.000 0.858 378 R HN 0.361 nan 8.270 nan 0.000 0.439 379 K N 0.111 120.475 120.400 -0.060 0.000 2.025 379 K HA -0.116 4.204 4.320 0.000 0.000 0.207 379 K C 1.977 178.526 176.600 -0.086 0.000 1.049 379 K CA 1.897 58.121 56.287 -0.106 0.000 0.933 379 K CB 0.062 32.423 32.500 -0.232 0.000 0.714 379 K HN 0.293 nan 8.250 nan 0.000 0.438 380 T N -4.310 110.203 114.554 -0.069 0.000 3.015 380 T HA 0.207 4.557 4.350 0.000 0.000 0.250 380 T C 1.400 175.939 174.700 -0.268 0.000 1.057 380 T CA 0.695 62.750 62.100 -0.074 0.000 1.066 380 T CB 0.483 69.360 68.868 0.014 0.000 0.959 380 T HN 0.393 nan 8.240 nan 0.000 0.488 381 G N 0.770 109.515 108.800 -0.091 0.000 2.184 381 G HA2 -0.244 3.716 3.960 0.000 0.000 0.264 381 G HA3 -0.244 3.716 3.960 0.000 0.000 0.264 381 G C -0.222 174.694 174.900 0.027 0.000 0.975 381 G CA 0.286 45.352 45.100 -0.057 0.000 0.642 381 G HN 0.607 nan 8.290 nan 0.000 0.536 382 Y N 2.125 122.501 120.300 0.127 0.000 2.316 382 Y HA 0.554 5.104 4.550 0.000 0.000 0.331 382 Y C 1.320 177.265 175.900 0.076 0.000 1.083 382 Y CA -0.582 57.533 58.100 0.026 0.000 1.206 382 Y CB 0.963 39.352 38.460 -0.118 0.000 1.195 382 Y HN 0.311 nan 8.280 nan 0.000 0.497 383 T N -0.742 113.889 114.554 0.128 0.000 2.923 383 T HA 0.312 4.662 4.350 0.000 0.000 0.281 383 T C 0.821 175.411 174.700 -0.184 0.000 0.995 383 T CA -0.834 61.300 62.100 0.055 0.000 0.985 383 T CB 1.166 70.063 68.868 0.048 0.000 1.114 383 T HN 0.437 nan 8.240 nan 0.000 0.548 384 L N 0.296 121.416 121.223 -0.171 0.000 2.201 384 L HA 0.129 4.470 4.340 0.000 0.000 0.212 384 L C 2.584 179.306 176.870 -0.247 0.000 1.105 384 L CA 1.721 56.371 54.840 -0.316 0.000 0.775 384 L CB -1.054 40.842 42.059 -0.272 0.000 0.913 384 L HN 0.933 nan 8.230 nan 0.000 0.440 385 E N -1.133 118.980 120.200 -0.146 0.000 2.106 385 E HA -0.187 4.163 4.350 0.000 0.000 0.192 385 E C 2.346 178.873 176.600 -0.121 0.000 0.984 385 E CA 1.251 57.584 56.400 -0.113 0.000 0.806 385 E CB -0.102 29.561 29.700 -0.062 0.000 0.750 385 E HN 0.549 nan 8.360 nan 0.000 0.458 386 S N -0.462 115.165 115.700 -0.121 0.000 2.428 386 S HA -0.050 4.420 4.470 0.000 0.000 0.230 386 S C 1.808 176.269 174.600 -0.232 0.000 1.014 386 S CA 0.620 58.749 58.200 -0.118 0.000 0.957 386 S CB -0.245 62.935 63.200 -0.032 0.000 0.784 386 S HN 0.329 nan 8.310 nan 0.000 0.499 387 L N 0.775 121.798 121.223 -0.334 0.000 2.558 387 L HA 0.240 4.580 4.340 0.000 0.000 0.225 387 L C 2.535 179.213 176.870 -0.320 0.000 1.128 387 L CA 0.341 54.924 54.840 -0.429 0.000 0.868 387 L CB -0.287 41.416 42.059 -0.594 0.000 1.006 387 L HN 0.324 nan 8.230 nan 0.000 0.454 388 K N 1.184 121.442 120.400 -0.237 0.000 2.001 388 K HA -0.191 4.129 4.320 0.000 0.000 0.214 388 K C -0.492 176.026 176.600 -0.136 0.000 1.050 388 K CA 1.772 57.955 56.287 -0.173 0.000 0.934 388 K CB -0.758 31.665 32.500 -0.129 0.000 0.718 388 K HN 0.123 nan 8.250 nan 0.000 0.443 389 P HA -0.186 nan 4.420 nan 0.000 0.216 389 P C 1.518 178.744 177.300 -0.124 0.000 1.153 389 P CA 1.160 64.240 63.100 -0.033 0.000 0.858 389 P CB -0.087 31.654 31.700 0.070 0.000 0.789 390 C N -1.295 117.763 119.300 -0.403 0.000 2.435 390 C HA -0.024 4.436 4.460 0.000 0.000 0.279 390 C C 2.432 177.239 174.990 -0.304 0.000 1.321 390 C CA 0.351 58.905 59.018 -0.772 0.000 1.752 390 C CB -2.082 25.026 27.740 -1.052 0.000 1.959 390 C HN 0.085 nan 8.230 nan 0.000 0.500 391 L N 0.719 121.819 121.223 -0.206 0.000 2.056 391 L HA -0.028 4.312 4.340 0.000 0.000 0.207 391 L C 2.430 179.310 176.870 0.018 0.000 1.078 391 L CA 1.942 56.735 54.840 -0.078 0.000 0.749 391 L CB -1.101 40.899 42.059 -0.098 0.000 0.901 391 L HN 0.295 nan 8.230 nan 0.000 0.433 392 M N -0.789 118.809 119.600 -0.004 0.000 2.108 392 M HA -0.202 4.278 4.480 0.000 0.000 0.261 392 M C 1.877 178.244 176.300 0.112 0.000 1.066 392 M CA 1.454 56.792 55.300 0.064 0.000 1.107 392 M CB -1.220 31.397 32.600 0.027 0.000 1.356 392 M HN 0.201 nan 8.290 nan 0.000 0.406 393 D N 0.249 120.688 120.400 0.066 0.000 2.097 393 D HA -0.103 4.537 4.640 0.000 0.000 0.197 393 D C 2.053 178.475 176.300 0.203 0.000 0.984 393 D CA 0.938 54.988 54.000 0.084 0.000 0.826 393 D CB -0.288 40.508 40.800 -0.007 0.000 0.973 393 D HN 0.188 nan 8.370 nan 0.000 0.460 394 L N 0.244 121.604 121.223 0.229 0.000 2.141 394 L HA -0.124 4.216 4.340 0.000 0.000 0.209 394 L C 2.166 179.170 176.870 0.223 0.000 1.094 394 L CA 1.542 56.515 54.840 0.221 0.000 0.763 394 L CB -0.492 41.626 42.059 0.098 0.000 0.908 394 L HN 0.074 nan 8.230 nan 0.000 0.437 395 H N -1.242 117.909 119.070 0.135 0.000 2.321 395 H HA -0.145 4.411 4.556 0.000 0.000 0.300 395 H C 2.120 177.543 175.328 0.158 0.000 1.087 395 H CA 1.969 58.114 56.048 0.161 0.000 1.319 395 H CB 0.113 29.934 29.762 0.099 0.000 1.379 395 H HN 0.303 nan 8.280 nan 0.000 0.501 396 Q N -0.242 119.563 119.800 0.008 0.000 2.084 396 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 396 Q C 2.397 178.416 176.000 0.032 0.000 0.978 396 Q CA 1.927 57.703 55.803 -0.046 0.000 0.844 396 Q CB -0.658 28.100 28.738 0.034 0.000 0.898 396 Q HN 0.536 nan 8.270 nan 0.000 0.426 397 T N 0.800 115.430 114.554 0.127 0.000 2.759 397 T HA -0.164 4.186 4.350 0.000 0.000 0.269 397 T C 1.509 176.313 174.700 0.173 0.000 1.042 397 T CA 1.201 63.401 62.100 0.167 0.000 1.140 397 T CB -0.319 68.683 68.868 0.224 0.000 0.864 397 T HN 0.263 nan 8.240 nan 0.000 0.455 398 Y N 1.447 121.749 120.300 0.002 0.000 2.220 398 Y HA 0.124 4.674 4.550 -0.000 0.000 0.291 398 Y C 1.937 177.850 175.900 0.021 0.000 1.129 398 Y CA 0.377 58.493 58.100 0.027 0.000 1.161 398 Y CB -0.759 37.735 38.460 0.057 0.000 0.997 398 Y HN 0.160 nan 8.280 nan 0.000 0.522 399 L N -0.113 121.087 121.223 -0.038 0.000 2.056 399 L HA -0.190 4.150 4.340 0.000 0.000 0.207 399 L C 1.937 178.786 176.870 -0.034 0.000 1.078 399 L CA 1.622 56.374 54.840 -0.146 0.000 0.749 399 L CB -0.335 41.588 42.059 -0.227 0.000 0.901 399 L HN -0.007 nan 8.230 nan 0.000 0.433 400 K N -0.345 120.069 120.400 0.023 0.000 2.410 400 K HA 0.198 4.518 4.320 0.000 0.000 0.200 400 K C 1.814 178.485 176.600 0.117 0.000 1.023 400 K CA 0.349 56.669 56.287 0.055 0.000 1.149 400 K CB 0.358 32.885 32.500 0.046 0.000 0.859 400 K HN 0.170 nan 8.250 nan 0.000 0.514 401 A N 2.460 125.372 122.820 0.154 0.000 1.940 401 A HA -0.088 4.232 4.320 0.000 0.000 0.219 401 A C -0.647 177.049 177.584 0.186 0.000 1.176 401 A CA 1.137 53.291 52.037 0.195 0.000 0.631 401 A CB -1.074 18.080 19.000 0.257 0.000 0.814 401 A HN 0.147 nan 8.150 nan 0.000 0.446 402 P HA -0.119 nan 4.420 nan 0.000 0.220 402 P C 0.960 178.325 177.300 0.108 0.000 1.148 402 P CA 1.229 64.399 63.100 0.116 0.000 0.803 402 P CB 0.004 31.751 31.700 0.079 0.000 0.782 403 Q N -2.738 117.124 119.800 0.104 0.000 2.360 403 Q HA 0.025 4.365 4.340 0.000 0.000 0.202 403 Q C 0.688 176.740 176.000 0.086 0.000 0.915 403 Q CA 0.065 55.913 55.803 0.075 0.000 0.943 403 Q CB -0.560 28.203 28.738 0.041 0.000 1.064 403 Q HN 0.381 nan 8.270 nan 0.000 0.511 404 H N -0.104 118.995 119.070 0.049 0.000 2.928 404 H HA 0.082 4.638 4.556 0.000 0.000 0.338 404 H C 0.918 176.274 175.328 0.047 0.000 1.047 404 H CA 0.642 56.718 56.048 0.048 0.000 1.435 404 H CB 1.179 30.973 29.762 0.054 0.000 1.428 404 H HN 0.263 nan 8.280 nan 0.000 0.590 405 A N 4.767 127.621 122.820 0.057 0.000 2.024 405 A HA -0.179 4.141 4.320 0.000 0.000 0.220 405 A C 0.958 178.672 177.584 0.217 0.000 1.164 405 A CA 1.143 53.247 52.037 0.112 0.000 0.643 405 A CB 0.004 19.026 19.000 0.037 0.000 0.806 405 A HN 0.666 nan 8.150 nan 0.000 0.451 406 Q N -0.536 119.517 119.800 0.422 0.000 2.290 406 Q HA 0.470 4.810 4.340 0.000 0.000 0.259 406 Q C 0.148 176.221 176.000 0.121 0.000 0.941 406 Q CA -0.064 55.873 55.803 0.223 0.000 0.912 406 Q CB 1.526 30.362 28.738 0.164 0.000 1.244 406 Q HN 0.342 nan 8.270 nan 0.000 0.441 407 Q N 0.478 120.340 119.800 0.102 0.000 2.140 407 Q HA 0.208 4.548 4.340 0.000 0.000 0.227 407 Q C 0.667 176.723 176.000 0.095 0.000 0.798 407 Q CA 0.096 55.959 55.803 0.099 0.000 0.987 407 Q CB 0.961 29.760 28.738 0.102 0.000 1.161 407 Q HN 0.537 nan 8.270 nan 0.000 0.480 408 S N 1.067 116.815 115.700 0.081 0.000 2.382 408 S HA -0.042 4.428 4.470 0.000 0.000 0.228 408 S C 1.941 176.601 174.600 0.100 0.000 1.027 408 S CA 0.893 59.140 58.200 0.078 0.000 0.991 408 S CB -0.037 63.201 63.200 0.065 0.000 0.823 408 S HN 0.339 nan 8.310 nan 0.000 0.469 409 I N 1.105 121.740 120.570 0.108 0.000 2.252 409 I HA -0.171 3.999 4.170 0.000 0.000 0.245 409 I C 2.685 179.031 176.117 0.383 0.000 1.102 409 I CA 1.067 62.490 61.300 0.204 0.000 1.385 409 I CB -0.357 37.679 38.000 0.061 0.000 1.064 409 I HN 0.181 nan 8.210 nan 0.000 0.414 410 R N 0.650 121.345 120.500 0.325 0.000 2.083 410 R HA -0.174 4.166 4.340 0.000 0.000 0.237 410 R C 2.270 178.681 176.300 0.186 0.000 1.137 410 R CA 1.357 57.645 56.100 0.313 0.000 0.951 410 R CB -0.298 30.138 30.300 0.227 0.000 0.851 410 R HN 0.371 nan 8.270 nan 0.000 0.434 411 E N 0.732 121.016 120.200 0.140 0.000 2.077 411 E HA -0.199 4.151 4.350 0.000 0.000 0.193 411 E C 1.861 178.507 176.600 0.076 0.000 0.989 411 E CA 0.971 57.425 56.400 0.090 0.000 0.800 411 E CB -0.127 29.615 29.700 0.071 0.000 0.746 411 E HN 0.293 nan 8.360 nan 0.000 0.452 412 K N 0.178 120.625 120.400 0.079 0.000 2.009 412 K HA -0.181 4.139 4.320 0.000 0.000 0.210 412 K C 1.570 178.139 176.600 -0.053 0.000 1.049 412 K CA 1.379 57.663 56.287 -0.005 0.000 0.929 412 K CB -0.263 32.195 32.500 -0.069 0.000 0.714 412 K HN 0.095 nan 8.250 nan 0.000 0.440 413 Y N 0.913 121.197 120.300 -0.026 0.000 2.477 413 Y HA 0.070 4.620 4.550 -0.000 0.000 0.303 413 Y C 1.476 177.349 175.900 -0.045 0.000 1.202 413 Y CA 0.431 58.487 58.100 -0.072 0.000 1.282 413 Y CB 0.342 38.691 38.460 -0.185 0.000 1.071 413 Y HN 0.082 nan 8.280 nan 0.000 0.510 414 K N -0.065 120.385 120.400 0.083 0.000 2.314 414 K HA -0.044 4.276 4.320 0.000 0.000 0.198 414 K C 0.706 177.333 176.600 0.045 0.000 1.045 414 K CA 0.025 56.340 56.287 0.047 0.000 0.988 414 K CB 0.091 32.612 32.500 0.035 0.000 0.783 414 K HN 0.267 nan 8.250 nan 0.000 0.484 415 N N 0.890 119.623 118.700 0.055 0.000 2.479 415 N HA -0.070 4.670 4.740 0.000 0.000 0.257 415 N C 0.940 176.430 175.510 -0.034 0.000 1.232 415 N CA 0.022 53.078 53.050 0.012 0.000 0.920 415 N CB 0.935 39.426 38.487 0.008 0.000 1.105 415 N HN 0.032 nan 8.380 nan 0.000 0.444 416 S N 2.395 118.044 115.700 -0.085 0.000 2.440 416 S HA -0.204 4.266 4.470 0.000 0.000 0.238 416 S C 1.688 176.078 174.600 -0.350 0.000 1.010 416 S CA 0.926 59.037 58.200 -0.149 0.000 0.972 416 S CB -0.107 63.031 63.200 -0.103 0.000 0.774 416 S HN 0.707 nan 8.310 nan 0.000 0.501 417 K N 1.402 121.582 120.400 -0.366 0.000 2.074 417 K HA -0.130 4.190 4.320 0.000 0.000 0.209 417 K C 0.663 176.749 176.600 -0.856 0.000 1.048 417 K CA 1.590 57.512 56.287 -0.607 0.000 0.926 417 K CB -0.494 31.615 32.500 -0.652 0.000 0.713 417 K HN 0.617 nan 8.250 nan 0.000 0.444 418 Y N -0.554 119.562 120.300 -0.308 0.000 2.681 418 Y HA 0.231 4.781 4.550 0.000 0.000 0.267 418 Y C -0.456 175.450 175.900 0.010 0.000 1.166 418 Y CA -0.187 57.838 58.100 -0.126 0.000 1.209 418 Y CB -0.298 38.119 38.460 -0.072 0.000 1.161 418 Y HN 0.241 nan 8.280 nan 0.000 0.534 419 H N -1.694 117.425 119.070 0.081 0.000 3.047 419 H HA -0.184 4.372 4.556 0.000 0.000 0.263 419 H C 1.674 177.034 175.328 0.054 0.000 1.168 419 H CA 0.747 56.825 56.048 0.050 0.000 1.152 419 H CB -1.588 28.199 29.762 0.042 0.000 1.278 419 H HN 0.548 nan 8.280 nan 0.000 0.339 420 G N -0.318 108.557 108.800 0.125 0.000 2.273 420 G HA2 -0.296 3.664 3.960 0.000 0.000 0.280 420 G HA3 -0.296 3.664 3.960 0.000 0.000 0.280 420 G C 1.156 176.081 174.900 0.042 0.000 1.047 420 G CA 0.992 46.136 45.100 0.073 0.000 0.869 420 G HN 1.140 nan 8.290 nan 0.000 0.502 421 V N -1.738 118.210 119.914 0.056 0.000 2.594 421 V HA -0.088 4.032 4.120 0.000 0.000 0.253 421 V C 2.734 178.681 176.094 -0.245 0.000 1.069 421 V CA 2.585 64.862 62.300 -0.039 0.000 1.082 421 V CB -0.649 31.181 31.823 0.012 0.000 0.680 421 V HN 1.229 nan 8.190 nan 0.000 0.469 422 S N 0.625 116.077 115.700 -0.414 0.000 2.481 422 S HA 0.077 4.547 4.470 0.000 0.000 0.231 422 S C 1.731 176.232 174.600 -0.166 0.000 0.996 422 S CA 1.248 59.098 58.200 -0.584 0.000 0.942 422 S CB -0.728 62.122 63.200 -0.582 0.000 0.768 422 S HN 0.609 nan 8.310 nan 0.000 0.520 423 L N 0.690 121.865 121.223 -0.079 0.000 2.554 423 L HA 0.301 4.641 4.340 0.000 0.000 0.226 423 L C 0.566 177.434 176.870 -0.003 0.000 1.137 423 L CA -0.021 54.807 54.840 -0.019 0.000 0.863 423 L CB -0.434 41.622 42.059 -0.004 0.000 0.985 423 L HN 0.256 nan 8.230 nan 0.000 0.451 424 L N 0.216 121.442 121.223 0.005 0.000 2.452 424 L HA 0.070 4.410 4.340 0.000 0.000 0.267 424 L C 0.065 176.944 176.870 0.014 0.000 1.188 424 L CA -0.268 54.590 54.840 0.029 0.000 0.821 424 L CB 0.184 42.285 42.059 0.070 0.000 1.102 424 L HN 0.085 nan 8.230 nan 0.000 0.470 425 N N 2.183 120.869 118.700 -0.023 0.000 2.444 425 N HA 0.287 5.027 4.740 0.000 0.000 0.271 425 N C -2.330 173.073 175.510 -0.178 0.000 1.069 425 N CA -1.226 51.770 53.050 -0.090 0.000 0.965 425 N CB 0.446 38.896 38.487 -0.061 0.000 1.092 425 N HN 0.312 nan 8.380 nan 0.000 0.476 426 P HA 0.148 nan 4.420 nan 0.000 0.269 426 P C -2.504 174.685 177.300 -0.186 0.000 1.215 426 P CA -0.892 61.815 63.100 -0.655 0.000 0.780 426 P CB -0.368 30.670 31.700 -1.104 0.000 0.898 427 P HA 0.016 nan 4.420 nan 0.000 0.268 427 P C 0.855 178.273 177.300 0.197 0.000 1.204 427 P CA 0.116 63.302 63.100 0.143 0.000 0.768 427 P CB 0.681 32.565 31.700 0.307 0.000 0.842 428 E N 1.870 122.154 120.200 0.139 0.000 2.106 428 E HA -0.081 4.269 4.350 0.000 0.000 0.192 428 E C 0.547 177.290 176.600 0.240 0.000 0.984 428 E CA 0.787 57.271 56.400 0.140 0.000 0.806 428 E CB -0.306 29.438 29.700 0.073 0.000 0.750 428 E HN 0.569 nan 8.360 nan 0.000 0.458 429 T N -3.018 111.639 114.554 0.172 0.000 2.742 429 T HA 0.519 4.869 4.350 0.000 0.000 0.282 429 T C 0.616 175.250 174.700 -0.110 0.000 1.025 429 T CA -0.919 61.198 62.100 0.030 0.000 1.020 429 T CB 1.330 70.215 68.868 0.028 0.000 1.317 429 T HN 0.086 nan 8.240 nan 0.000 0.538 430 L N -0.581 120.477 121.223 -0.275 0.000 2.803 430 L HA 0.425 4.765 4.340 0.000 0.000 0.246 430 L C 0.261 176.956 176.870 -0.292 0.000 1.100 430 L CA -0.300 54.315 54.840 -0.374 0.000 0.919 430 L CB -0.138 41.690 42.059 -0.385 0.000 1.285 430 L HN 0.849 nan 8.230 nan 0.000 0.522 431 N N 1.007 119.617 118.700 -0.150 0.000 2.727 431 N HA -0.161 4.579 4.740 0.000 0.000 0.251 431 N C -0.342 175.111 175.510 -0.095 0.000 1.040 431 N CA 0.051 53.050 53.050 -0.085 0.000 0.712 431 N CB -0.658 37.812 38.487 -0.029 0.000 0.912 431 N HN 0.151 nan 8.380 nan 0.000 0.545 432 L N 0.000 121.158 121.223 -0.109 0.000 2.949 432 L HA 0.000 4.340 4.340 0.000 0.000 0.249 432 L CA 0.000 54.777 54.840 -0.105 0.000 0.813 432 L CB 0.000 41.981 42.059 -0.129 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502