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 3bqj_1_A DATA FIRST_RESID 225 DATA SEQUENCE APFTGPILTV EEMSNSRFPI PLEKLYTGPX GAFVVQPQNG RCTTDGVLLG DATA SEQUENCE TTQLSAVNIC TFRGDVTGVA GXXDYIMNLA SQNWNNYDPT EEIPAPLGTP DATA SEQUENCE DFVGKIQGML TQTTREDGST RAHKATVSTG SVHFTPKLGS VQYTTDTXXX DATA SEQUENCE LQTGQNTKFT PVGVIQDXXN HQNEPGGWVL PNYSGRTGHN VHLAPAVAPT DATA SEQUENCE FPGEQLLFFR STMPGCSGYP NMNLDCLLPQ EWVQHFYQEA APAQSDVALL DATA SEQUENCE RFVNPDTGRV LFECKLHKSG YVTVAHTGPH DLVIPPNGYF RFDSWVNQFY DATA SEQUENCE TLAPM 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 225 A HA 0.000 nan 4.320 nan 0.000 0.244 225 A C 0.000 177.627 177.584 0.072 0.000 1.274 225 A CA 0.000 52.053 52.037 0.027 0.000 0.836 225 A CB 0.000 19.002 19.000 0.002 0.000 0.831 226 P HA 0.400 nan 4.420 nan 0.000 0.271 226 P C -0.370 177.004 177.300 0.123 0.000 1.218 226 P CA 0.057 63.239 63.100 0.135 0.000 0.780 226 P CB 0.247 32.014 31.700 0.112 0.000 0.901 227 F N 2.975 122.877 119.950 -0.080 0.000 2.443 227 F HA 0.403 4.831 4.527 -0.165 0.000 0.353 227 F C 0.456 175.956 175.800 -0.499 0.000 1.101 227 F CA 0.393 58.157 58.000 -0.394 0.000 1.226 227 F CB 0.298 38.843 39.000 -0.758 0.000 1.140 227 F HN 0.320 nan 8.300 nan 0.000 0.557 228 T N 2.025 115.854 114.554 -1.210 0.000 2.843 228 T HA 0.792 5.043 4.350 -0.164 0.000 0.302 228 T C -0.509 173.700 174.700 -0.818 0.000 1.232 228 T CA -0.630 61.016 62.100 -0.757 0.000 1.009 228 T CB 1.279 70.059 68.868 -0.146 0.000 1.254 228 T HN 0.889 nan 8.240 nan 0.000 0.504 229 G N 0.613 109.120 108.800 -0.488 0.000 2.453 229 G HA2 0.718 4.580 3.960 -0.164 0.000 0.323 229 G HA3 0.718 4.580 3.960 -0.164 0.000 0.323 229 G C -3.152 171.435 174.900 -0.521 0.000 1.198 229 G CA -1.912 42.850 45.100 -0.563 0.000 0.959 229 G HN 0.659 nan 8.290 nan 0.000 0.482 230 P HA 0.238 nan 4.420 nan 0.000 0.274 230 P C -0.150 177.052 177.300 -0.163 0.000 1.231 230 P CA -0.488 62.282 63.100 -0.551 0.000 0.790 230 P CB 0.978 32.415 31.700 -0.438 0.000 0.951 231 I N 3.858 124.317 120.570 -0.186 0.000 2.241 231 I HA 0.253 4.325 4.170 -0.164 0.000 0.294 231 I C -0.088 175.968 176.117 -0.102 0.000 1.145 231 I CA 0.313 61.488 61.300 -0.208 0.000 1.261 231 I CB -1.445 36.322 38.000 -0.390 0.000 1.475 231 I HN 0.221 nan 8.210 nan 0.000 0.533 232 L N 4.275 125.568 121.223 0.117 0.000 2.482 232 L HA 0.399 4.641 4.340 -0.164 0.000 0.263 232 L C 0.449 177.502 176.870 0.305 0.000 0.957 232 L CA -0.739 54.193 54.840 0.152 0.000 0.836 232 L CB 2.578 44.719 42.059 0.136 0.000 1.324 232 L HN 0.430 nan 8.230 nan 0.000 0.406 233 T N -1.643 113.051 114.554 0.233 0.000 2.868 233 T HA 0.251 4.502 4.350 -0.164 0.000 0.292 233 T C 1.312 176.193 174.700 0.300 0.000 1.028 233 T CA -0.759 61.512 62.100 0.285 0.000 1.059 233 T CB 1.516 70.499 68.868 0.191 0.000 0.991 233 T HN 0.268 nan 8.240 nan 0.000 0.531 234 V N 1.698 121.835 119.914 0.370 0.000 2.380 234 V HA -0.178 3.844 4.120 -0.164 0.000 0.251 234 V C 2.730 178.938 176.094 0.190 0.000 1.063 234 V CA 2.061 64.553 62.300 0.320 0.000 1.055 234 V CB -0.976 31.047 31.823 0.334 0.000 0.657 234 V HN 0.929 nan 8.190 nan 0.000 0.455 235 E N -0.020 120.277 120.200 0.161 0.000 2.274 235 E HA -0.169 4.082 4.350 -0.164 0.000 0.194 235 E C 1.764 178.414 176.600 0.083 0.000 0.996 235 E CA 0.852 57.315 56.400 0.105 0.000 0.840 235 E CB -0.106 29.648 29.700 0.091 0.000 0.772 235 E HN 0.714 nan 8.360 nan 0.000 0.491 236 E N 0.100 120.357 120.200 0.095 0.000 2.476 236 E HA 0.089 4.340 4.350 -0.164 0.000 0.191 236 E C 0.551 177.186 176.600 0.058 0.000 1.064 236 E CA 0.099 56.539 56.400 0.066 0.000 0.866 236 E CB 0.274 30.013 29.700 0.064 0.000 0.952 236 E HN 0.185 nan 8.360 nan 0.000 0.492 237 M N -0.140 119.499 119.600 0.065 0.000 2.811 237 M HA 0.362 4.744 4.480 -0.164 0.000 0.303 237 M C -0.202 176.102 176.300 0.007 0.000 1.227 237 M CA -0.779 54.538 55.300 0.027 0.000 0.874 237 M CB 2.072 34.675 32.600 0.005 0.000 1.681 237 M HN -0.194 nan 8.290 nan 0.000 0.500 238 S N 0.148 115.831 115.700 -0.027 0.000 2.542 238 S HA 0.438 4.809 4.470 -0.164 0.000 0.293 238 S C -0.770 173.805 174.600 -0.041 0.000 1.089 238 S CA -1.089 57.097 58.200 -0.023 0.000 0.961 238 S CB 1.580 64.763 63.200 -0.029 0.000 1.062 238 S HN 0.651 nan 8.310 nan 0.000 0.483 239 N N 1.261 119.959 118.700 -0.003 0.000 2.492 239 N HA 0.048 4.689 4.740 -0.164 0.000 0.262 239 N C 0.947 176.456 175.510 -0.001 0.000 1.202 239 N CA 0.179 53.237 53.050 0.013 0.000 0.926 239 N CB 1.093 39.623 38.487 0.071 0.000 1.078 239 N HN 0.791 nan 8.380 nan 0.000 0.454 240 S N 2.907 118.601 115.700 -0.009 0.000 2.575 240 S HA 0.178 4.549 4.470 -0.164 0.000 0.215 240 S C 1.008 175.634 174.600 0.043 0.000 0.966 240 S CA 0.050 58.247 58.200 -0.004 0.000 0.911 240 S CB 0.240 63.428 63.200 -0.020 0.000 0.780 240 S HN 0.629 nan 8.310 nan 0.000 0.514 241 R N -0.649 119.902 120.500 0.085 0.000 2.446 241 R HA 0.440 4.681 4.340 -0.164 0.000 0.254 241 R C -1.122 175.345 176.300 0.278 0.000 0.918 241 R CA 0.005 56.196 56.100 0.151 0.000 1.069 241 R CB 0.646 31.016 30.300 0.116 0.000 1.194 241 R HN 0.419 nan 8.270 nan 0.000 0.534 242 F N 1.957 121.925 119.950 0.030 0.000 2.623 242 F HA 0.272 4.755 4.527 -0.073 0.000 0.323 242 F C -2.546 173.254 175.800 0.000 0.000 1.158 242 F CA -2.581 55.441 58.000 0.037 0.000 1.030 242 F CB 1.988 41.007 39.000 0.031 0.000 1.280 242 F HN -0.204 nan 8.300 nan 0.000 0.474 243 P HA 0.181 nan 4.420 nan 0.000 0.262 243 P C -0.884 176.325 177.300 -0.153 0.000 1.455 243 P CA 0.783 63.721 63.100 -0.270 0.000 1.217 243 P CB -0.319 31.173 31.700 -0.346 0.000 1.625 244 I N -0.042 120.522 120.570 -0.010 0.000 2.908 244 I HA 0.589 4.660 4.170 -0.164 0.000 0.300 244 I C -3.066 173.075 176.117 0.039 0.000 1.385 244 I CA -3.211 58.117 61.300 0.048 0.000 1.004 244 I CB 2.812 40.910 38.000 0.164 0.000 1.309 244 I HN -0.126 nan 8.210 nan 0.000 0.449 245 P HA 0.227 nan 4.420 nan 0.000 0.272 245 P C -0.576 176.752 177.300 0.047 0.000 1.240 245 P CA -0.226 62.892 63.100 0.031 0.000 0.791 245 P CB 0.994 32.711 31.700 0.028 0.000 0.978 246 L N 1.098 122.353 121.223 0.053 0.000 2.466 246 L HA 0.143 4.385 4.340 -0.164 0.000 0.257 246 L C 1.684 178.600 176.870 0.077 0.000 1.189 246 L CA 0.187 55.075 54.840 0.079 0.000 0.813 246 L CB 0.079 42.204 42.059 0.110 0.000 1.118 246 L HN 0.490 nan 8.230 nan 0.000 0.471 247 E N 0.208 120.454 120.200 0.077 0.000 2.414 247 E HA 0.110 4.362 4.350 -0.164 0.000 0.208 247 E C -0.387 176.247 176.600 0.057 0.000 0.820 247 E CA 0.004 56.437 56.400 0.055 0.000 1.143 247 E CB 1.168 30.885 29.700 0.028 0.000 1.150 247 E HN 0.545 nan 8.360 nan 0.000 0.540 248 K N 0.048 120.487 120.400 0.065 0.000 2.770 248 K HA 0.373 4.595 4.320 -0.164 0.000 0.289 248 K C -1.732 174.887 176.600 0.030 0.000 1.051 248 K CA -0.718 55.590 56.287 0.036 0.000 0.814 248 K CB 0.721 33.209 32.500 -0.019 0.000 1.512 248 K HN -0.088 nan 8.250 nan 0.000 0.368 249 L N 0.885 122.081 121.223 -0.045 0.000 2.342 249 L HA 0.631 4.872 4.340 -0.164 0.000 0.271 249 L C -1.428 175.405 176.870 -0.062 0.000 1.008 249 L CA -1.128 53.653 54.840 -0.097 0.000 0.818 249 L CB 1.567 43.515 42.059 -0.186 0.000 1.296 249 L HN 0.641 nan 8.230 nan 0.000 0.427 250 Y N 1.108 121.291 120.300 -0.195 0.000 2.390 250 Y HA 0.384 4.834 4.550 -0.166 0.000 0.324 250 Y C -0.892 174.963 175.900 -0.076 0.000 1.151 250 Y CA -1.149 56.825 58.100 -0.209 0.000 1.053 250 Y CB 1.921 40.259 38.460 -0.203 0.000 1.277 250 Y HN 0.538 nan 8.280 nan 0.000 0.432 251 T N 3.912 118.412 114.554 -0.090 0.000 2.855 251 T HA 0.910 5.161 4.350 -0.164 0.000 0.281 251 T C -0.370 174.160 174.700 -0.282 0.000 1.007 251 T CA 0.335 62.376 62.100 -0.098 0.000 1.009 251 T CB 0.892 69.745 68.868 -0.025 0.000 0.983 251 T HN 1.273 nan 8.240 nan 0.000 0.455 252 G N 4.080 112.785 108.800 -0.159 0.000 2.495 252 G HA2 0.582 4.443 3.960 -0.164 0.000 0.294 252 G HA3 0.582 4.443 3.960 -0.164 0.000 0.294 252 G C -3.298 171.595 174.900 -0.012 0.000 1.397 252 G CA -0.939 44.064 45.100 -0.162 0.000 0.790 252 G HN 0.615 nan 8.290 nan 0.000 0.486 256 A N 0.474 123.152 122.820 -0.236 0.000 3.159 256 A HA 0.791 5.012 4.320 -0.164 0.000 0.301 256 A C -0.754 176.606 177.584 -0.374 0.000 1.271 256 A CA -0.334 51.538 52.037 -0.276 0.000 0.998 256 A CB -0.770 18.038 19.000 -0.319 0.000 1.101 256 A HN 0.249 nan 8.150 nan 0.000 0.610 257 F N -0.675 119.218 119.950 -0.094 0.000 2.529 257 F HA 0.334 4.764 4.527 -0.160 0.000 0.320 257 F C 0.094 175.839 175.800 -0.092 0.000 1.118 257 F CA -1.088 56.839 58.000 -0.121 0.000 0.915 257 F CB 2.480 41.308 39.000 -0.287 0.000 1.161 257 F HN -0.142 nan 8.300 nan 0.000 0.445 258 V N 5.416 125.504 119.914 0.291 0.000 2.287 258 V HA 0.067 4.088 4.120 -0.164 0.000 0.246 258 V C -0.153 176.046 176.094 0.176 0.000 1.165 258 V CA -0.134 62.276 62.300 0.183 0.000 1.088 258 V CB 0.168 32.107 31.823 0.193 0.000 1.242 258 V HN 0.386 nan 8.190 nan 0.000 0.497 259 V N 6.870 126.819 119.914 0.058 0.000 2.288 259 V HA 0.364 4.386 4.120 -0.164 0.000 0.266 259 V C 0.267 176.454 176.094 0.156 0.000 1.048 259 V CA -0.225 62.078 62.300 0.006 0.000 0.842 259 V CB 0.812 32.431 31.823 -0.341 0.000 1.064 259 V HN 1.028 nan 8.190 nan 0.000 0.472 260 Q N 5.063 125.055 119.800 0.320 0.000 3.966 260 Q HA 0.334 4.575 4.340 -0.164 0.000 0.198 260 Q C -3.059 173.128 176.000 0.311 0.000 0.872 260 Q CA -1.389 54.575 55.803 0.269 0.000 0.767 260 Q CB 1.733 30.587 28.738 0.194 0.000 1.516 260 Q HN 0.451 nan 8.270 nan 0.000 0.434 261 P HA 0.011 nan 4.420 nan 0.000 0.271 261 P C -0.218 177.226 177.300 0.240 0.000 1.218 261 P CA 0.031 63.300 63.100 0.282 0.000 0.780 261 P CB 1.660 33.524 31.700 0.273 0.000 0.901 262 Q N 1.128 121.066 119.800 0.231 0.000 2.339 262 Q HA 0.121 4.362 4.340 -0.164 0.000 0.205 262 Q C 0.285 176.373 176.000 0.146 0.000 0.925 262 Q CA 1.025 56.949 55.803 0.202 0.000 0.898 262 Q CB 0.038 28.924 28.738 0.247 0.000 1.013 262 Q HN 0.476 nan 8.270 nan 0.000 0.504 263 N N -0.526 118.258 118.700 0.140 0.000 2.492 263 N HA 0.424 5.065 4.740 -0.164 0.000 0.289 263 N C 0.022 175.593 175.510 0.101 0.000 1.133 263 N CA 0.643 53.751 53.050 0.097 0.000 0.961 263 N CB 1.304 39.840 38.487 0.082 0.000 1.186 263 N HN 0.224 nan 8.380 nan 0.000 0.493 264 G N 1.009 109.853 108.800 0.075 0.000 2.248 264 G HA2 -0.224 3.637 3.960 -0.164 0.000 0.263 264 G HA3 -0.224 3.637 3.960 -0.164 0.000 0.263 264 G C -0.598 174.372 174.900 0.117 0.000 1.082 264 G CA -0.289 44.856 45.100 0.075 0.000 0.863 264 G HN 0.440 nan 8.290 nan 0.000 0.495 265 R N -0.593 119.980 120.500 0.121 0.000 2.451 265 R HA 0.719 4.960 4.340 -0.164 0.000 0.307 265 R C -0.523 175.864 176.300 0.146 0.000 0.965 265 R CA -0.279 55.907 56.100 0.145 0.000 0.865 265 R CB 0.933 31.316 30.300 0.138 0.000 1.174 265 R HN 0.813 nan 8.270 nan 0.000 0.455 266 C N 2.019 121.429 119.300 0.183 0.000 2.989 266 C HA 0.416 4.778 4.460 -0.164 0.000 0.397 266 C C 0.167 175.287 174.990 0.217 0.000 1.022 266 C CA -0.417 58.725 59.018 0.207 0.000 1.232 266 C CB 1.205 29.099 27.740 0.257 0.000 1.638 266 C HN 0.993 nan 8.230 nan 0.000 0.534 267 T N 2.295 116.930 114.554 0.135 0.000 2.926 267 T HA 0.257 4.508 4.350 -0.164 0.000 0.307 267 T C 1.453 176.145 174.700 -0.014 0.000 1.059 267 T CA 0.689 62.814 62.100 0.042 0.000 1.122 267 T CB 1.109 69.973 68.868 -0.006 0.000 0.972 267 T HN 1.386 nan 8.240 nan 0.000 0.545 268 T N -0.911 113.503 114.554 -0.234 0.000 2.918 268 T HA -0.207 4.044 4.350 -0.164 0.000 0.271 268 T C 1.069 175.490 174.700 -0.465 0.000 1.104 268 T CA 1.518 63.197 62.100 -0.700 0.000 1.114 268 T CB -0.832 67.545 68.868 -0.817 0.000 0.855 268 T HN 0.898 nan 8.240 nan 0.000 0.518 269 D N -0.017 120.254 120.400 -0.216 0.000 2.328 269 D HA 0.376 4.917 4.640 -0.164 0.000 0.221 269 D C 1.431 177.716 176.300 -0.025 0.000 1.072 269 D CA 0.217 54.141 54.000 -0.127 0.000 0.850 269 D CB -0.423 40.290 40.800 -0.144 0.000 0.922 269 D HN 0.479 nan 8.370 nan 0.000 0.516 270 G N -0.498 108.345 108.800 0.071 0.000 2.134 270 G HA2 -0.219 3.642 3.960 -0.164 0.000 0.209 270 G HA3 -0.219 3.642 3.960 -0.164 0.000 0.209 270 G C -0.037 174.941 174.900 0.129 0.000 0.993 270 G CA -0.035 45.141 45.100 0.127 0.000 0.669 270 G HN 0.330 nan 8.290 nan 0.000 0.519 271 V N 2.306 122.284 119.914 0.107 0.000 2.318 271 V HA 0.452 4.474 4.120 -0.164 0.000 0.271 271 V C 1.024 177.202 176.094 0.139 0.000 1.030 271 V CA -0.574 61.791 62.300 0.108 0.000 0.844 271 V CB 1.189 33.044 31.823 0.053 0.000 1.015 271 V HN 0.345 nan 8.190 nan 0.000 0.460 272 L N 6.944 128.271 121.223 0.173 0.000 2.416 272 L HA 0.347 4.588 4.340 -0.164 0.000 0.272 272 L C 0.023 176.950 176.870 0.096 0.000 1.161 272 L CA 0.100 55.022 54.840 0.136 0.000 0.845 272 L CB 0.484 42.607 42.059 0.106 0.000 1.119 272 L HN 0.483 nan 8.230 nan 0.000 0.464 273 L N 1.109 122.387 121.223 0.091 0.000 2.194 273 L HA 0.880 5.122 4.340 -0.164 0.000 0.248 273 L C 0.555 177.474 176.870 0.081 0.000 1.071 273 L CA -0.191 54.698 54.840 0.082 0.000 0.901 273 L CB -0.024 42.089 42.059 0.089 0.000 1.497 273 L HN 0.730 nan 8.230 nan 0.000 0.442 274 G N 0.903 109.756 108.800 0.090 0.000 2.550 274 G HA2 -0.318 3.544 3.960 -0.164 0.000 0.277 274 G HA3 -0.318 3.544 3.960 -0.164 0.000 0.277 274 G C 0.507 175.435 174.900 0.046 0.000 1.190 274 G CA 1.259 46.414 45.100 0.092 0.000 0.971 274 G HN 1.569 nan 8.290 nan 0.000 0.559 275 T N -2.309 112.261 114.554 0.027 0.000 3.174 275 T HA 0.499 4.751 4.350 -0.164 0.000 0.269 275 T C 0.735 175.428 174.700 -0.011 0.000 1.017 275 T CA 1.074 63.161 62.100 -0.022 0.000 0.899 275 T CB 0.088 68.907 68.868 -0.082 0.000 1.077 275 T HN 0.822 nan 8.240 nan 0.000 0.552 276 T N 4.063 118.626 114.554 0.015 0.000 2.853 276 T HA 0.365 4.617 4.350 -0.164 0.000 0.298 276 T C 0.021 174.702 174.700 -0.033 0.000 0.978 276 T CA -0.218 61.886 62.100 0.005 0.000 1.152 276 T CB 0.690 69.581 68.868 0.037 0.000 0.914 276 T HN 0.701 nan 8.240 nan 0.000 0.539 277 Q N 2.266 122.029 119.800 -0.063 0.000 2.552 277 Q HA 0.610 4.851 4.340 -0.164 0.000 0.289 277 Q C 0.485 176.405 176.000 -0.133 0.000 1.097 277 Q CA -0.939 54.798 55.803 -0.110 0.000 0.812 277 Q CB 0.631 29.306 28.738 -0.105 0.000 1.460 277 Q HN 0.413 nan 8.270 nan 0.000 0.452 278 L N -0.495 120.613 121.223 -0.192 0.000 2.313 278 L HA 0.140 4.382 4.340 -0.164 0.000 0.214 278 L C 0.785 177.582 176.870 -0.121 0.000 1.119 278 L CA 0.462 55.190 54.840 -0.187 0.000 0.809 278 L CB 0.006 41.897 42.059 -0.280 0.000 0.933 278 L HN 0.617 nan 8.230 nan 0.000 0.449 279 S N -0.563 115.070 115.700 -0.112 0.000 2.537 279 S HA 0.474 4.846 4.470 -0.164 0.000 0.275 279 S C 0.961 175.505 174.600 -0.093 0.000 1.272 279 S CA -0.067 58.076 58.200 -0.094 0.000 1.050 279 S CB 1.815 64.958 63.200 -0.095 0.000 0.961 279 S HN 0.232 nan 8.310 nan 0.000 0.496 280 A N 3.978 126.747 122.820 -0.084 0.000 2.021 280 A HA 0.037 4.259 4.320 -0.164 0.000 0.216 280 A C 1.974 179.490 177.584 -0.113 0.000 1.163 280 A CA 1.236 53.221 52.037 -0.087 0.000 0.676 280 A CB -0.772 18.186 19.000 -0.071 0.000 0.818 280 A HN 1.210 nan 8.150 nan 0.000 0.453 281 V N -2.072 117.777 119.914 -0.109 0.000 2.970 281 V HA -0.090 3.931 4.120 -0.164 0.000 0.260 281 V C 1.152 177.154 176.094 -0.152 0.000 1.100 281 V CA 2.165 64.388 62.300 -0.128 0.000 1.122 281 V CB -1.142 30.620 31.823 -0.101 0.000 0.721 281 V HN 0.529 nan 8.190 nan 0.000 0.483 282 N N 0.294 118.906 118.700 -0.146 0.000 2.280 282 N HA 0.286 4.928 4.740 -0.164 0.000 0.192 282 N C 0.133 175.531 175.510 -0.186 0.000 1.109 282 N CA -0.243 52.707 53.050 -0.166 0.000 0.855 282 N CB 0.211 38.607 38.487 -0.151 0.000 0.974 282 N HN 0.336 nan 8.380 nan 0.000 0.482 283 I N 1.055 121.521 120.570 -0.173 0.000 2.618 283 I HA -0.118 3.954 4.170 -0.164 0.000 0.284 283 I C 0.957 176.947 176.117 -0.212 0.000 1.146 283 I CA 0.367 61.572 61.300 -0.158 0.000 1.425 283 I CB -0.178 37.754 38.000 -0.113 0.000 1.383 283 I HN 0.323 nan 8.210 nan 0.000 0.562 284 C N 3.753 122.930 119.300 -0.206 0.000 4.417 284 C HA -0.147 4.215 4.460 -0.164 0.000 0.284 284 C C 1.137 175.969 174.990 -0.262 0.000 1.379 284 C CA 1.095 59.986 59.018 -0.210 0.000 1.918 284 C CB -2.969 24.740 27.740 -0.052 0.000 1.280 284 C HN 0.987 nan 8.230 nan 0.000 0.783 285 T N -2.175 112.162 114.554 -0.362 0.000 2.945 285 T HA 0.793 5.044 4.350 -0.164 0.000 0.286 285 T C -0.797 173.671 174.700 -0.388 0.000 1.025 285 T CA -0.510 61.456 62.100 -0.224 0.000 1.039 285 T CB 1.988 70.746 68.868 -0.183 0.000 1.068 285 T HN 0.277 nan 8.240 nan 0.000 0.497 286 F N -0.097 119.966 119.950 0.190 0.000 2.569 286 F HA 0.628 5.064 4.527 -0.151 0.000 0.312 286 F C 0.437 176.259 175.800 0.037 0.000 1.109 286 F CA -1.201 56.872 58.000 0.121 0.000 0.919 286 F CB 2.547 41.698 39.000 0.251 0.000 1.211 286 F HN 0.398 nan 8.300 nan 0.000 0.446 287 R N 1.153 121.721 120.500 0.113 0.000 2.795 287 R HA 0.868 5.109 4.340 -0.164 0.000 0.275 287 R C -0.155 176.213 176.300 0.114 0.000 0.981 287 R CA -0.944 55.100 56.100 -0.092 0.000 0.917 287 R CB 2.365 32.162 30.300 -0.838 0.000 1.202 287 R HN 0.882 nan 8.270 nan 0.000 0.469 288 G N 0.785 109.794 108.800 0.349 0.000 2.401 288 G HA2 0.084 3.946 3.960 -0.164 0.000 0.068 288 G HA3 0.084 3.946 3.960 -0.164 0.000 0.068 288 G C -1.586 173.506 174.900 0.319 0.000 0.911 288 G CA -0.204 45.085 45.100 0.315 0.000 1.242 288 G HN 0.499 nan 8.290 nan 0.000 0.504 289 D N -1.079 119.453 120.400 0.220 0.000 2.663 289 D HA 0.560 5.102 4.640 -0.164 0.000 0.233 289 D C -0.723 175.679 176.300 0.169 0.000 1.240 289 D CA 0.354 54.458 54.000 0.173 0.000 0.774 289 D CB 2.653 43.532 40.800 0.132 0.000 1.443 289 D HN 0.982 nan 8.370 nan 0.000 0.441 290 V N -1.287 118.731 119.914 0.173 0.000 2.876 290 V HA 0.954 4.975 4.120 -0.164 0.000 0.312 290 V C -0.524 175.684 176.094 0.190 0.000 1.085 290 V CA -0.747 61.685 62.300 0.220 0.000 0.945 290 V CB 1.732 33.742 31.823 0.311 0.000 1.017 290 V HN 0.688 nan 8.190 nan 0.000 0.428 291 T N 0.201 114.843 114.554 0.147 0.000 2.864 291 T HA 0.696 4.948 4.350 -0.164 0.000 0.299 291 T C 0.202 174.837 174.700 -0.110 0.000 1.011 291 T CA 0.180 62.299 62.100 0.032 0.000 0.975 291 T CB 0.606 69.479 68.868 0.008 0.000 0.962 291 T HN 1.608 nan 8.240 nan 0.000 0.448 292 G N 2.509 111.089 108.800 -0.367 0.000 2.364 292 G HA2 0.469 4.331 3.960 -0.164 0.000 0.267 292 G HA3 0.469 4.331 3.960 -0.164 0.000 0.267 292 G C 0.245 174.858 174.900 -0.479 0.000 1.233 292 G CA -0.465 44.055 45.100 -0.966 0.000 0.885 292 G HN 1.210 nan 8.290 nan 0.000 0.490 293 V N 2.942 122.635 119.914 -0.370 0.000 2.715 293 V HA 0.613 4.634 4.120 -0.164 0.000 0.299 293 V C 0.915 176.896 176.094 -0.188 0.000 1.054 293 V CA -0.235 61.952 62.300 -0.188 0.000 1.077 293 V CB 0.510 32.271 31.823 -0.103 0.000 0.972 293 V HN 1.162 nan 8.190 nan 0.000 0.484 294 A N 5.497 128.246 122.820 -0.118 0.000 2.498 294 A HA 0.564 4.786 4.320 -0.164 0.000 0.239 294 A C 1.236 178.784 177.584 -0.059 0.000 1.068 294 A CA 0.441 52.426 52.037 -0.086 0.000 0.766 294 A CB -0.789 18.177 19.000 -0.057 0.000 1.003 294 A HN 2.742 nan 8.150 nan 0.000 0.497 299 Y N -0.572 119.767 120.300 0.065 0.000 2.592 299 Y HA 0.523 4.978 4.550 -0.159 0.000 0.334 299 Y C -1.171 174.779 175.900 0.083 0.000 1.136 299 Y CA -1.001 57.145 58.100 0.077 0.000 1.042 299 Y CB 1.588 40.111 38.460 0.106 0.000 1.325 299 Y HN 0.404 nan 8.280 nan 0.000 0.457 300 I N 1.497 122.188 120.570 0.201 0.000 2.530 300 I HA 0.649 4.721 4.170 -0.164 0.000 0.297 300 I C -0.758 175.447 176.117 0.147 0.000 1.011 300 I CA -0.996 60.366 61.300 0.102 0.000 1.107 300 I CB 2.165 40.183 38.000 0.030 0.000 1.285 300 I HN 0.534 nan 8.210 nan 0.000 0.436 301 M N 5.003 124.660 119.600 0.095 0.000 2.227 301 M HA 0.430 4.812 4.480 -0.164 0.000 0.335 301 M C -1.204 175.115 176.300 0.032 0.000 1.053 301 M CA -0.454 54.927 55.300 0.135 0.000 0.973 301 M CB 1.158 33.926 32.600 0.280 0.000 1.623 301 M HN 0.549 nan 8.290 nan 0.000 0.434 302 N N 6.300 125.039 118.700 0.065 0.000 2.415 302 N HA 0.265 4.906 4.740 -0.164 0.000 0.246 302 N C -0.797 174.741 175.510 0.047 0.000 1.078 302 N CA -0.119 52.954 53.050 0.040 0.000 0.942 302 N CB 0.856 39.382 38.487 0.065 0.000 1.140 302 N HN 0.732 nan 8.380 nan 0.000 0.501 303 L N 1.613 122.816 121.223 -0.033 0.000 2.540 303 L HA 0.067 4.309 4.340 -0.164 0.000 0.276 303 L C 0.990 177.886 176.870 0.043 0.000 1.212 303 L CA 0.162 54.966 54.840 -0.060 0.000 0.893 303 L CB 0.104 41.977 42.059 -0.311 0.000 1.138 303 L HN 0.449 nan 8.230 nan 0.000 0.491 304 A N 3.445 126.313 122.820 0.079 0.000 2.313 304 A HA 0.637 4.858 4.320 -0.164 0.000 0.323 304 A C -0.063 177.574 177.584 0.088 0.000 1.133 304 A CA -0.484 51.637 52.037 0.141 0.000 0.847 304 A CB 1.338 20.474 19.000 0.226 0.000 1.308 304 A HN 0.627 nan 8.150 nan 0.000 0.475 305 S N -0.329 115.440 115.700 0.115 0.000 2.585 305 S HA 0.161 4.532 4.470 -0.164 0.000 0.273 305 S C 1.494 176.052 174.600 -0.070 0.000 1.339 305 S CA 0.406 58.649 58.200 0.072 0.000 1.028 305 S CB 1.178 64.430 63.200 0.085 0.000 0.906 305 S HN 0.832 nan 8.310 nan 0.000 0.528 306 Q N 2.839 122.582 119.800 -0.096 0.000 2.268 306 Q HA -0.250 3.991 4.340 -0.164 0.000 0.210 306 Q C 0.965 176.787 176.000 -0.297 0.000 0.988 306 Q CA 2.280 57.957 55.803 -0.209 0.000 0.883 306 Q CB -0.438 28.213 28.738 -0.145 0.000 0.911 306 Q HN 0.806 nan 8.270 nan 0.000 0.430 307 N N -1.908 116.704 118.700 -0.147 0.000 2.295 307 N HA -0.032 4.610 4.740 -0.164 0.000 0.221 307 N C -0.698 174.871 175.510 0.099 0.000 1.129 307 N CA 0.355 53.365 53.050 -0.067 0.000 0.836 307 N CB -0.181 38.320 38.487 0.025 0.000 1.040 307 N HN 0.507 nan 8.380 nan 0.000 0.494 308 W N -0.489 120.838 121.300 0.045 0.000 2.062 308 W HA -0.244 4.318 4.660 -0.163 0.000 0.257 308 W C 0.240 176.790 176.519 0.051 0.000 1.024 308 W CA -0.082 57.291 57.345 0.048 0.000 0.471 308 W CB -2.172 27.310 29.460 0.036 0.000 2.039 308 W HN 0.215 nan 8.180 nan 0.000 1.321 309 N N 0.575 119.407 118.700 0.220 0.000 2.332 309 N HA 0.105 4.746 4.740 -0.164 0.000 0.282 309 N C 0.410 176.013 175.510 0.154 0.000 1.288 309 N CA -0.676 52.471 53.050 0.162 0.000 0.949 309 N CB 0.036 38.587 38.487 0.107 0.000 1.108 309 N HN -0.105 nan 8.380 nan 0.000 0.542 310 N N 0.201 118.971 118.700 0.117 0.000 2.525 310 N HA 0.025 4.666 4.740 -0.164 0.000 0.271 310 N C -1.110 174.484 175.510 0.140 0.000 1.194 310 N CA 0.198 53.319 53.050 0.118 0.000 0.964 310 N CB 0.574 39.103 38.487 0.069 0.000 1.126 310 N HN 0.400 nan 8.380 nan 0.000 0.452 311 Y N 0.740 121.059 120.300 0.032 0.000 2.323 311 Y HA 0.194 4.647 4.550 -0.161 0.000 0.331 311 Y C -0.506 175.398 175.900 0.008 0.000 1.092 311 Y CA -0.941 57.169 58.100 0.016 0.000 1.150 311 Y CB 0.866 39.336 38.460 0.017 0.000 1.200 311 Y HN 0.461 nan 8.280 nan 0.000 0.472 312 D N 7.442 127.345 120.400 -0.830 0.000 2.460 312 D HA 0.392 4.934 4.640 -0.164 0.000 0.232 312 D C -2.205 173.561 176.300 -0.890 0.000 1.079 312 D CA -2.247 51.365 54.000 -0.645 0.000 0.864 312 D CB 1.654 42.266 40.800 -0.314 0.000 1.048 312 D HN 0.329 nan 8.370 nan 0.000 0.523 313 P HA -0.115 nan 4.420 nan 0.000 0.223 313 P C 1.077 178.271 177.300 -0.177 0.000 1.144 313 P CA 0.853 63.746 63.100 -0.344 0.000 0.783 313 P CB 0.342 31.992 31.700 -0.083 0.000 0.771 314 T N -0.946 113.500 114.554 -0.179 0.000 2.701 314 T HA -0.129 4.123 4.350 -0.164 0.000 0.263 314 T C 0.791 175.437 174.700 -0.090 0.000 1.040 314 T CA 0.501 62.543 62.100 -0.097 0.000 1.147 314 T CB -0.669 68.146 68.868 -0.088 0.000 0.865 314 T HN 0.250 nan 8.240 nan 0.000 0.426 315 E N 1.633 121.754 120.200 -0.131 0.000 2.812 315 E HA -0.147 4.104 4.350 -0.164 0.000 0.276 315 E C -0.344 176.165 176.600 -0.151 0.000 0.946 315 E CA 0.338 56.663 56.400 -0.125 0.000 0.971 315 E CB 0.282 29.911 29.700 -0.119 0.000 0.960 315 E HN 0.433 nan 8.360 nan 0.000 0.479 316 E N 4.390 124.435 120.200 -0.257 0.000 2.676 316 E HA 0.072 4.324 4.350 -0.164 0.000 0.318 316 E C -0.109 176.083 176.600 -0.679 0.000 1.514 316 E CA 0.015 56.015 56.400 -0.666 0.000 1.667 316 E CB -0.746 28.576 29.700 -0.631 0.000 1.336 316 E HN 0.305 nan 8.360 nan 0.000 0.492 317 I N -4.326 116.122 120.570 -0.204 0.000 2.892 317 I HA 0.412 4.484 4.170 -0.164 0.000 0.306 317 I C -2.441 173.781 176.117 0.175 0.000 1.078 317 I CA -3.206 58.099 61.300 0.009 0.000 1.032 317 I CB 2.082 40.066 38.000 -0.027 0.000 1.229 317 I HN -0.232 nan 8.210 nan 0.000 0.435 318 P HA 0.025 nan 4.420 nan 0.000 0.218 318 P C 0.094 177.250 177.300 -0.240 0.000 1.149 318 P CA 1.400 64.503 63.100 0.004 0.000 0.817 318 P CB 0.241 31.909 31.700 -0.052 0.000 0.785 319 A N -3.775 118.869 122.820 -0.292 0.000 2.438 319 A HA 0.525 4.746 4.320 -0.164 0.000 0.301 319 A C -3.032 174.493 177.584 -0.098 0.000 1.101 319 A CA -1.178 50.713 52.037 -0.244 0.000 0.621 319 A CB -0.130 18.519 19.000 -0.584 0.000 1.350 319 A HN -0.322 nan 8.150 nan 0.000 0.496 320 P HA 0.312 nan 4.420 nan 0.000 0.265 320 P C -0.501 176.773 177.300 -0.043 0.000 1.193 320 P CA 0.266 63.387 63.100 0.035 0.000 0.765 320 P CB 0.102 31.786 31.700 -0.027 0.000 0.823 321 L N 2.436 123.639 121.223 -0.033 0.000 2.514 321 L HA 0.123 4.365 4.340 -0.164 0.000 0.280 321 L C 1.849 178.670 176.870 -0.083 0.000 1.223 321 L CA 1.003 55.809 54.840 -0.058 0.000 0.864 321 L CB -0.797 41.230 42.059 -0.052 0.000 1.118 321 L HN 0.799 nan 8.230 nan 0.000 0.494 322 G N 1.377 110.129 108.800 -0.080 0.000 2.258 322 G HA2 -0.261 3.600 3.960 -0.164 0.000 0.233 322 G HA3 -0.261 3.600 3.960 -0.164 0.000 0.233 322 G C 0.452 175.281 174.900 -0.118 0.000 1.006 322 G CA 0.089 45.126 45.100 -0.106 0.000 0.620 322 G HN 0.584 nan 8.290 nan 0.000 0.511 323 T N 4.054 118.551 114.554 -0.095 0.000 2.946 323 T HA 0.410 4.662 4.350 -0.164 0.000 0.311 323 T C -1.845 172.914 174.700 0.098 0.000 1.063 323 T CA 0.205 62.300 62.100 -0.008 0.000 1.139 323 T CB 1.025 69.943 68.868 0.083 0.000 0.994 323 T HN 0.188 nan 8.240 nan 0.000 0.547 324 P HA 0.072 nan 4.420 nan 0.000 0.266 324 P C -0.241 177.133 177.300 0.124 0.000 1.193 324 P CA -0.037 63.078 63.100 0.025 0.000 0.770 324 P CB 0.301 31.869 31.700 -0.221 0.000 0.836 325 D N 2.316 122.778 120.400 0.103 0.000 2.963 325 D HA 0.331 4.873 4.640 -0.164 0.000 0.361 325 D C -0.533 175.912 176.300 0.241 0.000 1.317 325 D CA -0.495 53.646 54.000 0.236 0.000 0.832 325 D CB -0.654 40.317 40.800 0.285 0.000 1.135 325 D HN 0.298 nan 8.370 nan 0.000 0.476 326 F N -2.668 117.294 119.950 0.021 0.000 2.829 326 F HA 0.550 4.971 4.527 -0.176 0.000 0.319 326 F C -2.177 173.570 175.800 -0.087 0.000 1.153 326 F CA -1.457 56.504 58.000 -0.065 0.000 0.912 326 F CB 0.684 39.587 39.000 -0.162 0.000 1.292 326 F HN -0.205 nan 8.300 nan 0.000 0.447 327 V N 1.811 121.802 119.914 0.128 0.000 2.394 327 V HA 0.931 4.953 4.120 -0.164 0.000 0.282 327 V C 0.263 176.433 176.094 0.127 0.000 1.031 327 V CA 0.378 62.666 62.300 -0.021 0.000 0.881 327 V CB 0.679 32.497 31.823 -0.010 0.000 0.982 327 V HN 1.380 nan 8.190 nan 0.000 0.451 328 G N 3.886 112.681 108.800 -0.008 0.000 2.466 328 G HA2 0.392 4.253 3.960 -0.164 0.000 0.291 328 G HA3 0.392 4.253 3.960 -0.164 0.000 0.291 328 G C -1.505 173.388 174.900 -0.011 0.000 1.460 328 G CA -0.936 44.213 45.100 0.082 0.000 0.791 328 G HN 0.486 nan 8.290 nan 0.000 0.505 329 K N 1.083 121.499 120.400 0.026 0.000 2.244 329 K HA 0.349 4.571 4.320 -0.164 0.000 0.263 329 K C -0.072 176.575 176.600 0.079 0.000 1.103 329 K CA -0.278 56.020 56.287 0.019 0.000 0.966 329 K CB 1.069 33.586 32.500 0.029 0.000 1.429 329 K HN 0.319 nan 8.250 nan 0.000 0.434 330 I N 3.137 123.769 120.570 0.104 0.000 2.436 330 I HA -0.024 4.048 4.170 -0.164 0.000 0.289 330 I C 0.543 176.858 176.117 0.330 0.000 1.083 330 I CA 0.004 61.448 61.300 0.240 0.000 1.372 330 I CB 0.516 38.716 38.000 0.333 0.000 1.408 330 I HN 0.506 nan 8.210 nan 0.000 0.516 331 Q N 5.557 125.530 119.800 0.288 0.000 2.230 331 Q HA 0.662 4.903 4.340 -0.164 0.000 0.253 331 Q C -0.218 175.960 176.000 0.296 0.000 0.919 331 Q CA -0.405 55.570 55.803 0.286 0.000 0.908 331 Q CB 1.863 30.700 28.738 0.164 0.000 1.245 331 Q HN 0.835 nan 8.270 nan 0.000 0.437 332 G N 2.276 111.238 108.800 0.270 0.000 2.694 332 G HA2 0.440 4.302 3.960 -0.164 0.000 0.246 332 G HA3 0.440 4.302 3.960 -0.164 0.000 0.246 332 G C -1.499 173.346 174.900 -0.091 0.000 1.205 332 G CA -0.669 44.390 45.100 -0.068 0.000 0.891 332 G HN 0.544 nan 8.290 nan 0.000 0.515 333 M N 0.771 120.176 119.600 -0.324 0.000 2.393 333 M HA 0.476 4.857 4.480 -0.164 0.000 0.299 333 M C -1.398 174.799 176.300 -0.171 0.000 1.103 333 M CA -0.436 54.765 55.300 -0.164 0.000 0.910 333 M CB 2.473 34.989 32.600 -0.141 0.000 1.659 333 M HN 0.228 nan 8.290 nan 0.000 0.445 334 L N 2.981 124.178 121.223 -0.043 0.000 2.272 334 L HA 0.510 4.751 4.340 -0.164 0.000 0.289 334 L C 0.155 177.018 176.870 -0.011 0.000 1.032 334 L CA -0.408 54.415 54.840 -0.027 0.000 0.810 334 L CB 1.627 43.642 42.059 -0.074 0.000 1.205 334 L HN 0.739 nan 8.230 nan 0.000 0.422 335 T N 0.430 114.987 114.554 0.004 0.000 2.885 335 T HA 0.617 4.868 4.350 -0.164 0.000 0.285 335 T C -0.625 174.108 174.700 0.054 0.000 1.019 335 T CA -0.737 61.372 62.100 0.016 0.000 1.010 335 T CB 2.769 71.638 68.868 0.002 0.000 1.022 335 T HN 0.607 nan 8.240 nan 0.000 0.466 336 Q N 0.275 120.099 119.800 0.040 0.000 2.626 336 Q HA 0.565 4.806 4.340 -0.164 0.000 0.300 336 Q C -1.845 174.160 176.000 0.007 0.000 0.988 336 Q CA -0.845 54.980 55.803 0.037 0.000 0.761 336 Q CB 2.470 31.235 28.738 0.045 0.000 1.494 336 Q HN 0.813 nan 8.270 nan 0.000 0.439 337 T N 1.484 116.026 114.554 -0.019 0.000 3.186 337 T HA 0.210 4.461 4.350 -0.164 0.000 0.320 337 T C -1.072 173.605 174.700 -0.039 0.000 0.955 337 T CA -0.428 61.652 62.100 -0.033 0.000 1.030 337 T CB 1.301 70.135 68.868 -0.058 0.000 1.013 337 T HN 0.513 nan 8.240 nan 0.000 0.454 338 T N 4.273 118.816 114.554 -0.018 0.000 2.891 338 T HA 0.090 4.342 4.350 -0.164 0.000 0.258 338 T C 0.924 175.607 174.700 -0.028 0.000 0.942 338 T CA -0.120 61.971 62.100 -0.015 0.000 1.200 338 T CB -0.462 68.407 68.868 0.001 0.000 0.922 338 T HN 0.535 nan 8.240 nan 0.000 0.585 339 R N 3.321 123.794 120.500 -0.045 0.000 2.375 339 R HA -0.206 4.035 4.340 -0.164 0.000 0.287 339 R C 0.147 176.424 176.300 -0.039 0.000 0.964 339 R CA 0.686 56.753 56.100 -0.054 0.000 1.057 339 R CB -0.225 30.043 30.300 -0.053 0.000 0.815 339 R HN 0.655 nan 8.270 nan 0.000 0.432 340 E N 1.583 121.758 120.200 -0.042 0.000 0.901 340 E HA -0.315 3.936 4.350 -0.164 0.000 0.198 340 E C -0.077 176.510 176.600 -0.022 0.000 0.657 340 E CA 1.577 57.958 56.400 -0.031 0.000 0.510 340 E CB -0.567 29.116 29.700 -0.029 0.000 1.022 340 E HN 0.694 nan 8.360 nan 0.000 0.245 341 D N -0.803 119.584 120.400 -0.020 0.000 1.948 341 D HA 0.074 4.616 4.640 -0.164 0.000 0.376 341 D C 1.106 177.398 176.300 -0.014 0.000 1.209 341 D CA 0.615 54.607 54.000 -0.014 0.000 1.207 341 D CB 0.040 40.833 40.800 -0.011 0.000 1.980 341 D HN 0.270 nan 8.370 nan 0.000 0.471 342 G N 0.279 109.068 108.800 -0.017 0.000 2.699 342 G HA2 -0.110 3.752 3.960 -0.164 0.000 0.198 342 G HA3 -0.110 3.752 3.960 -0.164 0.000 0.198 342 G C 0.341 175.232 174.900 -0.015 0.000 1.033 342 G CA 0.324 45.414 45.100 -0.017 0.000 0.728 342 G HN 1.115 nan 8.290 nan 0.000 0.484 343 S N 0.822 116.516 115.700 -0.009 0.000 2.550 343 S HA 0.472 4.844 4.470 -0.164 0.000 0.285 343 S C 0.322 174.918 174.600 -0.006 0.000 1.326 343 S CA 1.382 59.580 58.200 -0.004 0.000 1.037 343 S CB 1.188 64.391 63.200 0.004 0.000 0.838 343 S HN 2.042 nan 8.310 nan 0.000 0.519 344 T N -1.436 113.116 114.554 -0.004 0.000 2.843 344 T HA 0.814 5.066 4.350 -0.164 0.000 0.302 344 T C -0.954 173.746 174.700 0.000 0.000 1.232 344 T CA -1.235 60.863 62.100 -0.005 0.000 1.009 344 T CB 1.750 70.609 68.868 -0.015 0.000 1.254 344 T HN 1.265 nan 8.240 nan 0.000 0.504 345 R N 0.171 120.673 120.500 0.003 0.000 2.709 345 R HA 0.790 5.032 4.340 -0.164 0.000 0.270 345 R C -2.165 174.116 176.300 -0.032 0.000 1.038 345 R CA -1.214 54.880 56.100 -0.010 0.000 0.872 345 R CB 1.098 31.454 30.300 0.094 0.000 1.259 345 R HN 1.272 nan 8.270 nan 0.000 0.473 346 A N 1.489 124.194 122.820 -0.192 0.000 2.547 346 A HA 0.749 4.971 4.320 -0.164 0.000 0.297 346 A C -1.851 175.448 177.584 -0.475 0.000 1.056 346 A CA -0.709 51.226 52.037 -0.170 0.000 0.688 346 A CB 1.616 20.539 19.000 -0.129 0.000 1.282 346 A HN 0.860 nan 8.150 nan 0.000 0.400 347 H N 0.312 119.343 119.070 -0.064 0.000 2.930 347 H HA 0.476 4.933 4.556 -0.165 0.000 0.371 347 H C -0.293 175.012 175.328 -0.039 0.000 1.169 347 H CA -0.720 55.296 56.048 -0.053 0.000 1.157 347 H CB 1.484 31.202 29.762 -0.074 0.000 1.789 347 H HN 0.751 nan 8.280 nan 0.000 0.547 348 K N 0.923 121.378 120.400 0.091 0.000 2.397 348 K HA 0.526 4.747 4.320 -0.164 0.000 0.265 348 K C -0.728 175.936 176.600 0.107 0.000 0.982 348 K CA 0.324 56.656 56.287 0.075 0.000 0.931 348 K CB 0.269 32.810 32.500 0.068 0.000 0.943 348 K HN 0.740 nan 8.250 nan 0.000 0.501 349 A N 1.558 124.467 122.820 0.149 0.000 2.590 349 A HA 0.430 4.652 4.320 -0.164 0.000 0.296 349 A C -1.232 176.536 177.584 0.307 0.000 1.050 349 A CA -0.819 51.339 52.037 0.202 0.000 0.697 349 A CB 1.555 20.655 19.000 0.166 0.000 1.277 349 A HN 0.611 nan 8.150 nan 0.000 0.411 350 T N 0.109 114.820 114.554 0.261 0.000 2.907 350 T HA 0.788 5.040 4.350 -0.164 0.000 0.290 350 T C -1.155 173.657 174.700 0.186 0.000 1.066 350 T CA -0.523 61.722 62.100 0.242 0.000 1.012 350 T CB 1.807 70.764 68.868 0.150 0.000 1.184 350 T HN 1.880 nan 8.240 nan 0.000 0.522 351 V N 1.384 121.348 119.914 0.083 0.000 2.663 351 V HA 0.542 4.564 4.120 -0.164 0.000 0.286 351 V C -0.594 175.417 176.094 -0.139 0.000 1.085 351 V CA -0.571 61.678 62.300 -0.086 0.000 0.916 351 V CB 1.653 33.326 31.823 -0.250 0.000 1.039 351 V HN 0.936 nan 8.190 nan 0.000 0.453 352 S N 3.867 119.477 115.700 -0.150 0.000 2.505 352 S HA 0.251 4.622 4.470 -0.164 0.000 0.276 352 S C 1.365 175.742 174.600 -0.372 0.000 1.274 352 S CA 0.359 58.446 58.200 -0.188 0.000 1.053 352 S CB 1.025 64.156 63.200 -0.115 0.000 0.919 352 S HN 1.266 nan 8.310 nan 0.000 0.490 353 T N 1.991 116.196 114.554 -0.582 0.000 3.194 353 T HA 0.205 4.456 4.350 -0.164 0.000 0.251 353 T C 1.403 175.801 174.700 -0.504 0.000 1.132 353 T CA 0.393 61.785 62.100 -1.180 0.000 1.028 353 T CB 0.003 68.125 68.868 -1.243 0.000 0.976 353 T HN 0.607 nan 8.240 nan 0.000 0.535 354 G N 0.819 109.473 108.800 -0.243 0.000 2.673 354 G HA2 0.143 4.004 3.960 -0.164 0.000 0.208 354 G HA3 0.143 4.004 3.960 -0.164 0.000 0.208 354 G C 0.580 175.473 174.900 -0.011 0.000 1.128 354 G CA -0.122 44.927 45.100 -0.086 0.000 0.805 354 G HN 0.535 nan 8.290 nan 0.000 0.526 355 S N 1.373 117.058 115.700 -0.026 0.000 2.670 355 S HA 0.063 4.434 4.470 -0.164 0.000 0.308 355 S C 1.854 176.547 174.600 0.156 0.000 1.232 355 S CA 0.175 58.386 58.200 0.018 0.000 1.126 355 S CB 0.549 63.716 63.200 -0.055 0.000 0.897 355 S HN 0.790 nan 8.310 nan 0.000 0.508 356 V N 4.076 124.114 119.914 0.206 0.000 3.362 356 V HA -0.094 3.927 4.120 -0.164 0.000 0.275 356 V C 1.081 177.309 176.094 0.223 0.000 1.208 356 V CA 1.580 64.006 62.300 0.209 0.000 1.195 356 V CB -1.456 30.461 31.823 0.157 0.000 0.843 356 V HN 0.995 nan 8.190 nan 0.000 0.556 357 H N -1.206 117.872 119.070 0.014 0.000 2.542 357 H HA 0.262 4.719 4.556 -0.165 0.000 0.283 357 H C 0.222 175.529 175.328 -0.034 0.000 1.059 357 H CA -0.326 55.706 56.048 -0.026 0.000 1.162 357 H CB 0.453 30.190 29.762 -0.042 0.000 1.539 357 H HN 0.574 nan 8.280 nan 0.000 0.543 358 F N 3.668 123.601 119.950 -0.028 0.000 2.499 358 F HA 0.135 4.561 4.527 -0.168 0.000 0.353 358 F C 0.419 176.171 175.800 -0.080 0.000 1.196 358 F CA -0.755 57.172 58.000 -0.120 0.000 1.244 358 F CB 0.227 39.162 39.000 -0.108 0.000 1.577 358 F HN -0.166 nan 8.300 nan 0.000 0.614 359 T N 4.116 118.445 114.554 -0.375 0.000 3.377 359 T HA 0.281 4.532 4.350 -0.164 0.000 0.270 359 T C -1.768 172.702 174.700 -0.383 0.000 1.586 359 T CA -1.653 60.255 62.100 -0.320 0.000 1.487 359 T CB 0.399 69.163 68.868 -0.172 0.000 0.994 359 T HN 0.348 nan 8.240 nan 0.000 0.689 360 P HA -0.143 nan 4.420 nan 0.000 0.216 360 P C 1.450 178.573 177.300 -0.295 0.000 1.150 360 P CA 1.062 63.881 63.100 -0.469 0.000 0.837 360 P CB 0.373 31.799 31.700 -0.457 0.000 0.786 361 K N 0.685 121.012 120.400 -0.123 0.000 2.057 361 K HA -0.064 4.157 4.320 -0.164 0.000 0.207 361 K C 2.297 178.989 176.600 0.153 0.000 1.049 361 K CA 1.250 57.580 56.287 0.072 0.000 0.931 361 K CB -1.324 31.238 32.500 0.103 0.000 0.714 361 K HN 0.109 nan 8.250 nan 0.000 0.440 362 L N -1.245 119.997 121.223 0.033 0.000 2.275 362 L HA 0.049 4.290 4.340 -0.164 0.000 0.215 362 L C 1.202 178.126 176.870 0.091 0.000 1.119 362 L CA 0.922 55.793 54.840 0.051 0.000 0.790 362 L CB -0.476 41.568 42.059 -0.026 0.000 0.919 362 L HN 0.605 nan 8.230 nan 0.000 0.443 363 G N 0.469 109.244 108.800 -0.042 0.000 2.135 363 G HA2 -0.207 3.654 3.960 -0.164 0.000 0.183 363 G HA3 -0.207 3.654 3.960 -0.164 0.000 0.183 363 G C 0.107 174.899 174.900 -0.180 0.000 1.004 363 G CA 0.125 45.125 45.100 -0.166 0.000 0.677 363 G HN 0.465 nan 8.290 nan 0.000 0.512 364 S N -1.656 113.912 115.700 -0.219 0.000 2.546 364 S HA 0.873 5.244 4.470 -0.164 0.000 0.274 364 S C -0.906 173.505 174.600 -0.315 0.000 1.121 364 S CA -0.434 57.640 58.200 -0.209 0.000 0.887 364 S CB 3.456 66.581 63.200 -0.125 0.000 1.094 364 S HN 1.319 nan 8.310 nan 0.000 0.474 365 V N 2.472 122.176 119.914 -0.350 0.000 2.969 365 V HA 0.538 4.559 4.120 -0.164 0.000 0.304 365 V C -1.366 174.426 176.094 -0.504 0.000 1.192 365 V CA -0.747 61.257 62.300 -0.492 0.000 0.962 365 V CB 2.144 33.460 31.823 -0.844 0.000 1.045 365 V HN 1.066 nan 8.190 nan 0.000 0.428 366 Q N 3.235 122.761 119.800 -0.457 0.000 2.337 366 Q HA 0.757 4.999 4.340 -0.164 0.000 0.266 366 Q C -1.958 173.761 176.000 -0.469 0.000 1.023 366 Q CA -0.804 54.796 55.803 -0.338 0.000 0.829 366 Q CB 2.240 30.922 28.738 -0.093 0.000 1.306 366 Q HN 0.628 nan 8.270 nan 0.000 0.449 367 Y N 0.235 120.517 120.300 -0.030 0.000 2.387 367 Y HA 0.340 4.793 4.550 -0.162 0.000 0.336 367 Y C 0.599 176.515 175.900 0.027 0.000 1.067 367 Y CA -1.070 57.006 58.100 -0.040 0.000 1.114 367 Y CB 2.248 40.674 38.460 -0.058 0.000 1.208 367 Y HN 0.704 nan 8.280 nan 0.000 0.458 368 T N 2.229 116.882 114.554 0.165 0.000 3.766 368 T HA 0.190 4.441 4.350 -0.164 0.000 0.327 368 T C 0.430 175.213 174.700 0.138 0.000 1.595 368 T CA -0.514 61.660 62.100 0.123 0.000 1.204 368 T CB -1.375 67.533 68.868 0.067 0.000 1.245 368 T HN 0.867 nan 8.240 nan 0.000 0.875 369 T N 1.666 116.310 114.554 0.150 0.000 2.914 369 T HA 0.064 4.315 4.350 -0.164 0.000 0.412 369 T C -0.116 174.635 174.700 0.084 0.000 1.085 369 T CA 0.076 62.229 62.100 0.089 0.000 1.115 369 T CB 0.063 68.915 68.868 -0.028 0.000 1.248 369 T HN 0.412 nan 8.240 nan 0.000 0.513 370 D N 0.059 120.498 120.400 0.064 0.000 2.772 370 D HA 0.510 5.052 4.640 -0.164 0.000 0.326 370 D C -0.373 175.965 176.300 0.064 0.000 1.207 370 D CA -0.076 53.971 54.000 0.078 0.000 0.777 370 D CB 0.750 41.606 40.800 0.094 0.000 1.169 370 D HN 0.784 nan 8.370 nan 0.000 0.506 376 Q N 0.167 120.032 119.800 0.108 0.000 2.700 376 Q HA 0.471 4.713 4.340 -0.164 0.000 0.232 376 Q C 0.533 176.595 176.000 0.104 0.000 1.110 376 Q CA 1.169 57.026 55.803 0.091 0.000 1.026 376 Q CB 0.442 29.214 28.738 0.055 0.000 1.311 376 Q HN 0.644 nan 8.270 nan 0.000 0.583 377 T N -3.095 111.503 114.554 0.074 0.000 2.918 377 T HA 0.608 4.860 4.350 -0.164 0.000 0.286 377 T C 0.780 175.509 174.700 0.048 0.000 1.026 377 T CA -0.201 61.940 62.100 0.069 0.000 1.031 377 T CB 1.660 70.557 68.868 0.049 0.000 1.046 377 T HN 0.895 nan 8.240 nan 0.000 0.479 378 G N 1.098 109.928 108.800 0.049 0.000 2.217 378 G HA2 -0.181 3.680 3.960 -0.164 0.000 0.246 378 G HA3 -0.181 3.680 3.960 -0.164 0.000 0.246 378 G C -0.024 174.888 174.900 0.019 0.000 0.990 378 G CA -0.102 45.017 45.100 0.033 0.000 0.627 378 G HN 0.893 nan 8.290 nan 0.000 0.522 379 Q N 0.736 120.551 119.800 0.025 0.000 2.235 379 Q HA 0.405 4.646 4.340 -0.164 0.000 0.256 379 Q C -0.157 175.843 176.000 -0.000 0.000 0.951 379 Q CA -0.949 54.850 55.803 -0.007 0.000 0.890 379 Q CB 0.747 29.483 28.738 -0.003 0.000 1.279 379 Q HN 0.288 nan 8.270 nan 0.000 0.444 380 N N 1.746 120.388 118.700 -0.098 0.000 2.429 380 N HA 0.046 4.688 4.740 -0.164 0.000 0.271 380 N C -0.718 174.822 175.510 0.051 0.000 1.272 380 N CA 0.491 53.460 53.050 -0.134 0.000 0.921 380 N CB 0.414 38.430 38.487 -0.785 0.000 1.128 380 N HN 0.338 nan 8.380 nan 0.000 0.481 381 T N 2.204 116.903 114.554 0.242 0.000 2.794 381 T HA 0.286 4.537 4.350 -0.164 0.000 0.280 381 T C 0.508 175.431 174.700 0.372 0.000 0.987 381 T CA -0.587 61.654 62.100 0.236 0.000 0.993 381 T CB 1.804 70.770 68.868 0.164 0.000 0.939 381 T HN 0.342 nan 8.240 nan 0.000 0.449 382 K N 2.258 122.841 120.400 0.304 0.000 2.208 382 K HA 0.642 4.864 4.320 -0.164 0.000 0.247 382 K C -1.594 175.103 176.600 0.161 0.000 0.953 382 K CA -0.903 55.539 56.287 0.260 0.000 0.837 382 K CB 1.203 33.855 32.500 0.253 0.000 1.131 382 K HN 0.493 nan 8.250 nan 0.000 0.431 383 F N 2.317 122.272 119.950 0.009 0.000 2.496 383 F HA 0.350 4.810 4.527 -0.113 0.000 0.341 383 F C -1.167 174.627 175.800 -0.011 0.000 1.134 383 F CA -0.312 57.657 58.000 -0.052 0.000 0.968 383 F CB 1.832 40.803 39.000 -0.049 0.000 1.205 383 F HN 0.387 nan 8.300 nan 0.000 0.436 384 T N 8.549 122.728 114.554 -0.624 0.000 2.743 384 T HA 0.338 4.589 4.350 -0.164 0.000 0.292 384 T C -2.593 171.623 174.700 -0.808 0.000 0.972 384 T CA -1.231 60.555 62.100 -0.523 0.000 0.967 384 T CB 0.983 69.673 68.868 -0.297 0.000 0.926 384 T HN 0.371 nan 8.240 nan 0.000 0.459 385 P HA 0.194 nan 4.420 nan 0.000 0.271 385 P C -0.067 177.129 177.300 -0.174 0.000 1.218 385 P CA -0.223 62.679 63.100 -0.330 0.000 0.780 385 P CB 1.304 32.924 31.700 -0.133 0.000 0.901 386 V N 0.385 120.345 119.914 0.077 0.000 3.359 386 V HA 0.468 4.489 4.120 -0.164 0.000 0.270 386 V C 0.806 177.097 176.094 0.329 0.000 1.583 386 V CA 0.498 62.881 62.300 0.138 0.000 1.019 386 V CB 0.325 32.164 31.823 0.027 0.000 0.831 386 V HN 0.952 nan 8.190 nan 0.000 0.426 387 G N 0.423 109.479 108.800 0.427 0.000 2.337 387 G HA2 0.475 4.337 3.960 -0.164 0.000 0.298 387 G HA3 0.475 4.337 3.960 -0.164 0.000 0.298 387 G C -1.564 173.368 174.900 0.053 0.000 1.335 387 G CA 0.096 45.282 45.100 0.142 0.000 0.875 387 G HN 0.798 nan 8.290 nan 0.000 0.579 388 V N -1.452 118.413 119.914 -0.082 0.000 2.994 388 V HA 0.935 4.956 4.120 -0.164 0.000 0.318 388 V C 0.517 176.605 176.094 -0.011 0.000 1.085 388 V CA -0.585 61.699 62.300 -0.027 0.000 0.998 388 V CB 1.379 33.155 31.823 -0.078 0.000 1.063 388 V HN 1.531 nan 8.190 nan 0.000 0.447 389 I N -0.080 120.503 120.570 0.022 0.000 3.445 389 I HA 0.959 5.031 4.170 -0.164 0.000 0.303 389 I C -0.694 175.448 176.117 0.042 0.000 1.129 389 I CA -0.966 60.351 61.300 0.028 0.000 0.989 389 I CB 2.192 40.219 38.000 0.046 0.000 1.314 389 I HN 0.891 nan 8.210 nan 0.000 0.488 390 Q N 0.418 120.258 119.800 0.066 0.000 2.626 390 Q HA 0.553 4.795 4.340 -0.164 0.000 0.300 390 Q C -2.145 173.920 176.000 0.109 0.000 0.988 390 Q CA -0.422 55.438 55.803 0.095 0.000 0.761 390 Q CB 2.661 31.483 28.738 0.139 0.000 1.494 390 Q HN 0.794 nan 8.270 nan 0.000 0.439 395 H N 0.656 119.702 119.070 -0.039 0.000 2.569 395 H HA 0.388 4.845 4.556 -0.164 0.000 0.357 395 H C -0.655 174.698 175.328 0.041 0.000 1.153 395 H CA -0.671 55.383 56.048 0.011 0.000 1.193 395 H CB 1.561 31.316 29.762 -0.011 0.000 1.602 395 H HN 0.426 nan 8.280 nan 0.000 0.523 396 Q N 1.773 121.691 119.800 0.197 0.000 2.457 396 Q HA -0.260 3.982 4.340 -0.164 0.000 0.333 396 Q C -0.045 176.009 176.000 0.090 0.000 1.448 396 Q CA 1.004 56.871 55.803 0.108 0.000 0.891 396 Q CB -1.424 27.369 28.738 0.092 0.000 1.142 396 Q HN 0.819 nan 8.270 nan 0.000 0.375 397 N N -1.913 116.833 118.700 0.077 0.000 1.842 397 N HA -0.003 4.638 4.740 -0.164 0.000 0.226 397 N C -0.292 175.251 175.510 0.055 0.000 1.431 397 N CA 0.347 53.437 53.050 0.066 0.000 0.722 397 N CB 0.824 39.355 38.487 0.074 0.000 1.040 397 N HN 0.312 nan 8.380 nan 0.000 0.534 398 E N 0.235 120.471 120.200 0.059 0.000 2.296 398 E HA 0.352 4.603 4.350 -0.164 0.000 0.224 398 E C -2.795 173.819 176.600 0.022 0.000 0.949 398 E CA -1.588 54.840 56.400 0.045 0.000 0.879 398 E CB 0.291 30.019 29.700 0.046 0.000 1.922 398 E HN -0.167 nan 8.360 nan 0.000 0.437 399 P HA -0.190 nan 4.420 nan 0.000 0.220 399 P C 0.548 177.813 177.300 -0.059 0.000 1.007 399 P CA 1.237 64.327 63.100 -0.017 0.000 0.829 399 P CB -0.355 31.268 31.700 -0.128 0.000 0.752 400 G N 3.348 112.175 108.800 0.044 0.000 2.653 400 G HA2 -0.020 3.842 3.960 -0.164 0.000 0.212 400 G HA3 -0.020 3.842 3.960 -0.164 0.000 0.212 400 G C 1.642 176.506 174.900 -0.060 0.000 1.138 400 G CA 0.840 45.968 45.100 0.047 0.000 0.782 400 G HN 0.804 nan 8.290 nan 0.000 0.535 401 G N 0.193 108.813 108.800 -0.299 0.000 3.472 401 G HA2 -0.413 3.449 3.960 -0.164 0.000 0.285 401 G HA3 -0.413 3.449 3.960 -0.164 0.000 0.285 401 G C 1.090 175.517 174.900 -0.789 0.000 2.069 401 G CA 1.310 45.963 45.100 -0.745 0.000 2.320 401 G HN 0.626 nan 8.290 nan 0.000 0.890 402 W N 0.227 121.453 121.300 -0.123 0.000 3.102 402 W HA 0.627 5.194 4.660 -0.155 0.000 0.401 402 W C 0.156 176.692 176.519 0.030 0.000 1.070 402 W CA -0.612 56.684 57.345 -0.081 0.000 1.921 402 W CB 0.539 29.827 29.460 -0.287 0.000 1.118 402 W HN 0.114 nan 8.180 nan 0.000 0.647 403 V N 3.253 123.273 119.914 0.176 0.000 2.304 403 V HA 0.136 4.157 4.120 -0.164 0.000 0.262 403 V C 0.612 176.778 176.094 0.119 0.000 1.061 403 V CA -0.720 61.673 62.300 0.155 0.000 0.872 403 V CB -0.148 31.748 31.823 0.122 0.000 1.077 403 V HN 0.033 nan 8.190 nan 0.000 0.480 404 L N 8.407 129.696 121.223 0.110 0.000 2.485 404 L HA 0.219 4.461 4.340 -0.164 0.000 0.275 404 L C -1.510 175.326 176.870 -0.057 0.000 1.207 404 L CA -0.841 54.023 54.840 0.040 0.000 0.855 404 L CB 0.969 43.056 42.059 0.046 0.000 1.114 404 L HN 0.417 nan 8.230 nan 0.000 0.485 405 P HA 0.156 nan 4.420 nan 0.000 0.281 405 P C -1.367 175.759 177.300 -0.289 0.000 1.281 405 P CA -0.763 62.252 63.100 -0.142 0.000 0.811 405 P CB 0.867 32.541 31.700 -0.044 0.000 1.154 406 N N -0.164 118.478 118.700 -0.096 0.000 2.678 406 N HA 0.177 4.819 4.740 -0.164 0.000 0.231 406 N C 0.733 176.205 175.510 -0.063 0.000 1.038 406 N CA -0.274 52.711 53.050 -0.108 0.000 0.932 406 N CB -0.167 38.323 38.487 0.004 0.000 1.176 406 N HN 0.385 nan 8.380 nan 0.000 0.511 407 Y N 0.185 120.517 120.300 0.053 0.000 2.283 407 Y HA -0.203 4.247 4.550 -0.167 0.000 0.285 407 Y C 0.795 176.613 175.900 -0.137 0.000 1.176 407 Y CA 0.236 58.278 58.100 -0.097 0.000 1.229 407 Y CB 0.183 38.630 38.460 -0.021 0.000 0.975 407 Y HN 0.303 nan 8.280 nan 0.000 0.537 408 S N 0.187 115.928 115.700 0.068 0.000 2.143 408 S HA 0.378 4.749 4.470 -0.164 0.000 0.188 408 S C 1.162 175.753 174.600 -0.015 0.000 1.431 408 S CA -0.380 57.828 58.200 0.015 0.000 1.253 408 S CB 0.277 63.499 63.200 0.038 0.000 1.137 408 S HN 0.643 nan 8.310 nan 0.000 0.457 409 G N 3.779 112.561 108.800 -0.030 0.000 3.164 409 G HA2 -0.371 3.490 3.960 -0.164 0.000 0.708 409 G HA3 -0.371 3.490 3.960 -0.164 0.000 0.708 409 G C 1.311 176.198 174.900 -0.021 0.000 0.965 409 G CA 0.933 46.021 45.100 -0.021 0.000 0.779 409 G HN 0.482 nan 8.290 nan 0.000 1.074 410 R N -0.130 120.345 120.500 -0.042 0.000 2.073 410 R HA 0.002 4.243 4.340 -0.164 0.000 0.229 410 R C 2.918 179.182 176.300 -0.060 0.000 1.120 410 R CA 1.660 57.734 56.100 -0.043 0.000 0.967 410 R CB -1.853 28.417 30.300 -0.051 0.000 0.862 410 R HN 0.608 nan 8.270 nan 0.000 0.436 411 T N -0.016 114.502 114.554 -0.060 0.000 2.795 411 T HA -0.128 4.123 4.350 -0.164 0.000 0.266 411 T C 1.112 175.760 174.700 -0.087 0.000 1.056 411 T CA 1.651 63.714 62.100 -0.062 0.000 1.141 411 T CB -0.249 68.592 68.868 -0.045 0.000 0.840 411 T HN 0.572 nan 8.240 nan 0.000 0.493 412 G N -0.817 107.923 108.800 -0.100 0.000 2.325 412 G HA2 0.398 4.259 3.960 -0.164 0.000 0.297 412 G HA3 0.398 4.259 3.960 -0.164 0.000 0.297 412 G C -1.598 173.237 174.900 -0.108 0.000 1.448 412 G CA -1.073 43.920 45.100 -0.179 0.000 0.838 412 G HN 0.201 nan 8.290 nan 0.000 0.579 413 H N 0.811 119.889 119.070 0.013 0.000 2.771 413 H HA 0.205 4.662 4.556 -0.165 0.000 0.364 413 H C 0.818 176.169 175.328 0.039 0.000 1.133 413 H CA -0.107 55.952 56.048 0.018 0.000 1.423 413 H CB 0.466 30.235 29.762 0.012 0.000 1.425 413 H HN 0.403 nan 8.280 nan 0.000 0.606 414 N N 1.060 119.878 118.700 0.198 0.000 2.441 414 N HA 0.048 4.689 4.740 -0.164 0.000 0.251 414 N C -0.002 175.597 175.510 0.148 0.000 1.242 414 N CA 0.048 53.234 53.050 0.227 0.000 0.898 414 N CB 0.899 39.546 38.487 0.267 0.000 1.100 414 N HN 0.270 nan 8.380 nan 0.000 0.443 415 V N -0.538 119.440 119.914 0.107 0.000 2.919 415 V HA 0.358 4.380 4.120 -0.164 0.000 0.316 415 V C 0.066 176.089 176.094 -0.118 0.000 1.077 415 V CA -0.897 61.316 62.300 -0.144 0.000 0.977 415 V CB 1.061 32.678 31.823 -0.343 0.000 1.039 415 V HN 0.896 nan 8.190 nan 0.000 0.441 416 H N -0.597 118.527 119.070 0.089 0.000 2.776 416 H HA -0.163 4.294 4.556 -0.165 0.000 0.300 416 H C 0.137 175.518 175.328 0.087 0.000 1.161 416 H CA 0.563 56.655 56.048 0.073 0.000 1.147 416 H CB -1.737 28.055 29.762 0.050 0.000 1.366 416 H HN 0.526 nan 8.280 nan 0.000 0.397 417 L N -0.101 121.213 121.223 0.151 0.000 2.472 417 L HA 0.255 4.496 4.340 -0.164 0.000 0.273 417 L C 1.221 178.180 176.870 0.148 0.000 1.254 417 L CA 0.416 55.357 54.840 0.167 0.000 0.823 417 L CB 0.237 42.390 42.059 0.157 0.000 1.096 417 L HN 0.468 nan 8.230 nan 0.000 0.521 418 A N 1.966 124.879 122.820 0.154 0.000 2.301 418 A HA 0.580 4.802 4.320 -0.164 0.000 0.312 418 A C -2.271 175.395 177.584 0.135 0.000 1.182 418 A CA -1.620 50.501 52.037 0.140 0.000 0.826 418 A CB 0.304 19.393 19.000 0.149 0.000 1.134 418 A HN 0.428 nan 8.150 nan 0.000 0.501 419 P HA 0.092 nan 4.420 nan 0.000 0.261 419 P C 0.178 177.552 177.300 0.123 0.000 1.165 419 P CA 0.744 63.910 63.100 0.110 0.000 0.759 419 P CB 0.354 32.118 31.700 0.107 0.000 0.772 420 A N 3.263 126.144 122.820 0.102 0.000 2.406 420 A HA 0.464 4.686 4.320 -0.164 0.000 0.243 420 A C 0.269 177.898 177.584 0.075 0.000 1.082 420 A CA -0.080 52.012 52.037 0.093 0.000 0.786 420 A CB 0.043 19.085 19.000 0.070 0.000 1.029 420 A HN 0.477 nan 8.150 nan 0.000 0.495 421 V N -2.596 117.333 119.914 0.025 0.000 3.001 421 V HA 1.000 5.022 4.120 -0.164 0.000 0.314 421 V C -0.235 175.728 176.094 -0.217 0.000 1.099 421 V CA -0.266 61.989 62.300 -0.074 0.000 0.989 421 V CB 1.175 32.957 31.823 -0.069 0.000 1.040 421 V HN 2.376 nan 8.190 nan 0.000 0.434 422 A N 2.854 125.462 122.820 -0.354 0.000 2.580 422 A HA 0.760 4.982 4.320 -0.164 0.000 0.301 422 A C -3.250 174.129 177.584 -0.342 0.000 1.054 422 A CA -0.800 51.053 52.037 -0.307 0.000 0.751 422 A CB 1.111 20.019 19.000 -0.153 0.000 1.275 422 A HN 0.890 nan 8.150 nan 0.000 0.403 423 P HA 0.149 nan 4.420 nan 0.000 0.267 423 P C 0.852 178.115 177.300 -0.062 0.000 1.209 423 P CA 0.741 63.733 63.100 -0.180 0.000 0.763 423 P CB 1.039 32.684 31.700 -0.092 0.000 0.816 424 T N 0.948 115.499 114.554 -0.005 0.000 2.925 424 T HA 0.026 4.277 4.350 -0.164 0.000 0.245 424 T C 0.833 175.587 174.700 0.089 0.000 1.025 424 T CA -0.134 61.985 62.100 0.032 0.000 1.149 424 T CB -0.876 68.015 68.868 0.038 0.000 0.866 424 T HN 0.173 nan 8.240 nan 0.000 0.437 425 F N 4.237 124.184 119.950 -0.005 0.000 2.657 425 F HA 0.252 4.680 4.527 -0.164 0.000 0.347 425 F C -2.203 173.612 175.800 0.024 0.000 1.180 425 F CA -1.550 56.462 58.000 0.020 0.000 1.383 425 F CB 0.095 39.133 39.000 0.063 0.000 1.077 425 F HN 0.059 nan 8.300 nan 0.000 0.622 426 P HA 0.153 nan 4.420 nan 0.000 0.262 426 P C 0.383 177.752 177.300 0.115 0.000 1.199 426 P CA 1.502 64.512 63.100 -0.149 0.000 0.763 426 P CB 0.453 31.937 31.700 -0.359 0.000 0.790 427 G N 2.558 111.403 108.800 0.076 0.000 2.382 427 G HA2 -0.328 3.533 3.960 -0.164 0.000 0.259 427 G HA3 -0.328 3.533 3.960 -0.164 0.000 0.259 427 G C 0.371 175.351 174.900 0.135 0.000 1.009 427 G CA 0.087 45.241 45.100 0.091 0.000 0.625 427 G HN 0.552 nan 8.290 nan 0.000 0.541 428 E N 0.587 120.919 120.200 0.219 0.000 2.438 428 E HA 0.416 4.668 4.350 -0.164 0.000 0.261 428 E C 0.546 177.221 176.600 0.126 0.000 1.103 428 E CA 0.486 57.005 56.400 0.198 0.000 0.959 428 E CB 0.274 30.117 29.700 0.240 0.000 0.958 428 E HN 0.563 nan 8.360 nan 0.000 0.447 429 Q N 0.521 120.389 119.800 0.114 0.000 2.544 429 Q HA 0.418 4.660 4.340 -0.164 0.000 0.291 429 Q C -0.987 175.025 176.000 0.020 0.000 1.068 429 Q CA -0.880 54.965 55.803 0.071 0.000 0.785 429 Q CB 1.718 30.526 28.738 0.116 0.000 1.481 429 Q HN 0.394 nan 8.270 nan 0.000 0.430 430 L N 1.919 123.114 121.223 -0.047 0.000 2.380 430 L HA 0.209 4.450 4.340 -0.164 0.000 0.273 430 L C -0.499 176.286 176.870 -0.142 0.000 1.138 430 L CA -0.445 54.239 54.840 -0.261 0.000 0.832 430 L CB 0.445 42.075 42.059 -0.715 0.000 1.124 430 L HN 0.355 nan 8.230 nan 0.000 0.454 431 L N 4.997 126.127 121.223 -0.155 0.000 2.270 431 L HA 0.442 4.684 4.340 -0.164 0.000 0.286 431 L C -0.542 176.203 176.870 -0.209 0.000 1.059 431 L CA 0.201 54.999 54.840 -0.068 0.000 0.839 431 L CB -0.045 42.002 42.059 -0.019 0.000 1.221 431 L HN 0.161 nan 8.230 nan 0.000 0.431 432 F N 4.354 124.163 119.950 -0.235 0.000 2.348 432 F HA 0.520 4.947 4.527 -0.167 0.000 0.308 432 F C -0.116 175.452 175.800 -0.387 0.000 1.175 432 F CA -0.443 57.470 58.000 -0.144 0.000 1.080 432 F CB 0.391 39.391 39.000 -0.001 0.000 1.341 432 F HN 0.184 nan 8.300 nan 0.000 0.518 433 F N 0.848 120.927 119.950 0.215 0.000 2.513 433 F HA 0.436 4.865 4.527 -0.164 0.000 0.358 433 F C 0.230 176.086 175.800 0.094 0.000 1.118 433 F CA -0.740 57.309 58.000 0.081 0.000 1.037 433 F CB 1.035 40.003 39.000 -0.053 0.000 1.276 433 F HN 0.229 nan 8.300 nan 0.000 0.446 434 R N 1.255 121.871 120.500 0.193 0.000 2.543 434 R HA 0.828 5.070 4.340 -0.164 0.000 0.268 434 R C -0.506 175.845 176.300 0.085 0.000 1.067 434 R CA -0.155 56.018 56.100 0.121 0.000 1.142 434 R CB 1.479 31.828 30.300 0.082 0.000 1.110 434 R HN 0.720 nan 8.270 nan 0.000 0.549 435 S N -0.843 114.880 115.700 0.039 0.000 2.636 435 S HA 0.301 4.673 4.470 -0.164 0.000 0.268 435 S C -1.613 172.972 174.600 -0.024 0.000 1.159 435 S CA -0.704 57.510 58.200 0.023 0.000 0.815 435 S CB 2.189 65.417 63.200 0.047 0.000 1.130 435 S HN 0.559 nan 8.310 nan 0.000 0.471 436 T N 2.255 116.791 114.554 -0.029 0.000 2.864 436 T HA 0.418 4.669 4.350 -0.164 0.000 0.299 436 T C -0.440 174.208 174.700 -0.087 0.000 1.011 436 T CA -0.366 61.691 62.100 -0.071 0.000 0.975 436 T CB 0.471 69.305 68.868 -0.058 0.000 0.962 436 T HN 0.439 nan 8.240 nan 0.000 0.448 437 M N 4.736 124.225 119.600 -0.186 0.000 2.268 437 M HA 0.193 4.574 4.480 -0.164 0.000 0.349 437 M C -2.144 174.050 176.300 -0.176 0.000 1.485 437 M CA -1.644 53.485 55.300 -0.285 0.000 1.094 437 M CB 0.027 32.259 32.600 -0.614 0.000 1.843 437 M HN 0.165 nan 8.290 nan 0.000 0.460 438 P HA -0.062 nan 4.420 nan 0.000 0.258 438 P C 0.078 177.340 177.300 -0.062 0.000 1.172 438 P CA 0.338 63.416 63.100 -0.035 0.000 0.762 438 P CB 0.215 31.935 31.700 0.034 0.000 0.764 439 G N 2.227 110.984 108.800 -0.072 0.000 2.403 439 G HA2 0.280 4.141 3.960 -0.164 0.000 0.259 439 G HA3 0.280 4.141 3.960 -0.164 0.000 0.259 439 G C 0.485 175.354 174.900 -0.052 0.000 1.244 439 G CA -0.508 44.545 45.100 -0.078 0.000 0.849 439 G HN 0.601 nan 8.290 nan 0.000 0.532 440 C N 0.171 119.452 119.300 -0.031 0.000 3.642 440 C HA 0.620 4.982 4.460 -0.164 0.000 0.305 440 C C 0.702 175.687 174.990 -0.008 0.000 1.492 440 C CA -0.509 58.502 59.018 -0.010 0.000 1.809 440 C CB -1.033 26.720 27.740 0.022 0.000 2.639 440 C HN 0.640 nan 8.230 nan 0.000 0.672 441 S N -0.549 115.140 115.700 -0.018 0.000 2.669 441 S HA 0.538 4.910 4.470 -0.164 0.000 0.304 441 S C -0.117 174.490 174.600 0.012 0.000 1.021 441 S CA 0.539 58.738 58.200 -0.001 0.000 0.854 441 S CB 0.714 63.933 63.200 0.032 0.000 1.048 441 S HN 1.453 nan 8.310 nan 0.000 0.452 442 G N 1.937 110.758 108.800 0.034 0.000 2.542 442 G HA2 -0.178 3.684 3.960 -0.164 0.000 0.235 442 G HA3 -0.178 3.684 3.960 -0.164 0.000 0.235 442 G C -1.206 173.698 174.900 0.006 0.000 1.286 442 G CA 0.088 45.297 45.100 0.181 0.000 0.904 442 G HN 0.916 nan 8.290 nan 0.000 0.577 443 Y N 1.654 121.937 120.300 -0.029 0.000 2.578 443 Y HA 0.409 4.862 4.550 -0.162 0.000 0.317 443 Y C -1.718 174.155 175.900 -0.046 0.000 0.940 443 Y CA -1.453 56.583 58.100 -0.106 0.000 1.174 443 Y CB 0.546 38.807 38.460 -0.331 0.000 1.198 443 Y HN 0.421 nan 8.280 nan 0.000 0.597 444 P HA -0.057 nan 4.420 nan 0.000 0.269 444 P C 0.111 177.402 177.300 -0.016 0.000 1.215 444 P CA 0.018 63.131 63.100 0.022 0.000 0.780 444 P CB 1.101 32.793 31.700 -0.013 0.000 0.898 445 N N 2.652 121.338 118.700 -0.023 0.000 2.421 445 N HA 0.079 4.720 4.740 -0.164 0.000 0.260 445 N C 0.826 176.266 175.510 -0.117 0.000 1.173 445 N CA 0.050 53.071 53.050 -0.048 0.000 0.960 445 N CB -0.397 38.070 38.487 -0.033 0.000 1.273 445 N HN 0.308 nan 8.380 nan 0.000 0.497 446 M N 1.072 120.600 119.600 -0.120 0.000 2.682 446 M HA 0.025 4.407 4.480 -0.164 0.000 0.235 446 M C 0.062 176.250 176.300 -0.186 0.000 1.114 446 M CA 0.169 55.369 55.300 -0.167 0.000 1.053 446 M CB -0.395 32.122 32.600 -0.139 0.000 1.599 446 M HN 0.356 nan 8.290 nan 0.000 0.520 447 N N 1.306 119.908 118.700 -0.164 0.000 2.508 447 N HA 0.334 4.976 4.740 -0.164 0.000 0.264 447 N C -1.052 174.309 175.510 -0.249 0.000 1.216 447 N CA -0.186 52.773 53.050 -0.151 0.000 0.943 447 N CB 0.944 39.378 38.487 -0.089 0.000 1.113 447 N HN 0.024 nan 8.380 nan 0.000 0.447 448 L N 2.281 123.379 121.223 -0.210 0.000 2.573 448 L HA 0.279 4.521 4.340 -0.164 0.000 0.260 448 L C -1.716 175.076 176.870 -0.130 0.000 0.997 448 L CA -0.544 54.123 54.840 -0.288 0.000 0.890 448 L CB 1.117 43.000 42.059 -0.294 0.000 1.179 448 L HN 0.477 nan 8.230 nan 0.000 0.439 449 D N 4.146 124.481 120.400 -0.109 0.000 2.232 449 D HA 0.472 5.014 4.640 -0.164 0.000 0.242 449 D C -0.200 176.244 176.300 0.241 0.000 1.093 449 D CA -0.105 54.008 54.000 0.188 0.000 0.845 449 D CB 1.639 42.696 40.800 0.429 0.000 1.124 449 D HN 0.617 nan 8.370 nan 0.000 0.467 450 C N 0.350 119.835 119.300 0.309 0.000 2.595 450 C HA 0.582 4.944 4.460 -0.164 0.000 0.338 450 C C 1.384 176.602 174.990 0.380 0.000 1.219 450 C CA -0.812 58.366 59.018 0.267 0.000 1.811 450 C CB 0.197 28.016 27.740 0.133 0.000 2.313 450 C HN 0.684 nan 8.230 nan 0.000 0.499 451 L N 0.501 121.897 121.223 0.289 0.000 2.529 451 L HA 0.381 4.623 4.340 -0.164 0.000 0.223 451 L C -0.003 177.011 176.870 0.240 0.000 1.113 451 L CA 0.621 55.638 54.840 0.295 0.000 0.861 451 L CB -0.365 41.827 42.059 0.221 0.000 1.012 451 L HN 0.598 nan 8.230 nan 0.000 0.461 452 L N -0.716 120.480 121.223 -0.046 0.000 2.482 452 L HA 0.452 4.694 4.340 -0.164 0.000 0.263 452 L C -2.683 173.822 176.870 -0.609 0.000 0.957 452 L CA -1.755 52.831 54.840 -0.425 0.000 0.836 452 L CB 2.642 44.693 42.059 -0.014 0.000 1.324 452 L HN -0.329 nan 8.230 nan 0.000 0.406 453 P HA 0.098 nan 4.420 nan 0.000 0.275 453 P C -0.100 177.014 177.300 -0.309 0.000 1.228 453 P CA -0.323 62.352 63.100 -0.709 0.000 0.786 453 P CB 0.928 32.028 31.700 -0.999 0.000 0.927 454 Q N 2.554 122.251 119.800 -0.172 0.000 2.135 454 Q HA -0.240 4.001 4.340 -0.164 0.000 0.204 454 Q C 1.554 177.524 176.000 -0.050 0.000 0.981 454 Q CA 1.964 57.717 55.803 -0.085 0.000 0.856 454 Q CB -0.491 28.207 28.738 -0.067 0.000 0.902 454 Q HN 0.424 nan 8.270 nan 0.000 0.425 455 E N -1.394 118.788 120.200 -0.030 0.000 2.204 455 E HA -0.180 4.071 4.350 -0.164 0.000 0.194 455 E C 1.671 178.284 176.600 0.022 0.000 0.989 455 E CA 0.798 57.205 56.400 0.011 0.000 0.824 455 E CB -0.746 28.970 29.700 0.027 0.000 0.756 455 E HN 0.425 nan 8.360 nan 0.000 0.477 456 W N 1.772 122.859 121.300 -0.355 0.000 2.355 456 W HA -0.087 4.475 4.660 -0.163 0.000 0.309 456 W C 2.509 178.607 176.519 -0.702 0.000 1.206 456 W CA 0.678 57.641 57.345 -0.637 0.000 1.284 456 W CB -1.050 28.064 29.460 -0.577 0.000 1.145 456 W HN -0.105 nan 8.180 nan 0.000 0.502 457 V N 0.421 120.280 119.914 -0.092 0.000 2.392 457 V HA -0.334 3.687 4.120 -0.164 0.000 0.249 457 V C 2.154 178.268 176.094 0.033 0.000 1.059 457 V CA 2.174 64.479 62.300 0.008 0.000 1.051 457 V CB -0.933 30.908 31.823 0.029 0.000 0.658 457 V HN 0.286 nan 8.190 nan 0.000 0.455 458 Q N -1.228 118.574 119.800 0.003 0.000 2.172 458 Q HA -0.186 4.055 4.340 -0.164 0.000 0.200 458 Q C 2.240 178.311 176.000 0.119 0.000 0.964 458 Q CA 1.587 57.426 55.803 0.061 0.000 0.855 458 Q CB -0.198 28.555 28.738 0.024 0.000 0.918 458 Q HN 0.744 nan 8.270 nan 0.000 0.444 459 H N 0.411 119.402 119.070 -0.132 0.000 2.276 459 H HA -0.069 4.388 4.556 -0.165 0.000 0.301 459 H C 1.552 176.891 175.328 0.018 0.000 1.073 459 H CA 1.656 57.614 56.048 -0.150 0.000 1.311 459 H CB -0.335 29.201 29.762 -0.376 0.000 1.379 459 H HN 0.190 nan 8.280 nan 0.000 0.494 460 F N -1.266 118.716 119.950 0.052 0.000 2.161 460 F HA -0.259 4.172 4.527 -0.160 0.000 0.300 460 F C 2.276 178.085 175.800 0.016 0.000 1.089 460 F CA 0.832 58.839 58.000 0.012 0.000 1.282 460 F CB -0.459 38.611 39.000 0.116 0.000 1.010 460 F HN 0.245 nan 8.300 nan 0.000 0.485 461 Y N 1.227 121.615 120.300 0.147 0.000 2.293 461 Y HA -0.246 4.208 4.550 -0.159 0.000 0.291 461 Y C 2.433 178.351 175.900 0.030 0.000 1.137 461 Y CA 1.560 59.707 58.100 0.079 0.000 1.202 461 Y CB -0.376 38.117 38.460 0.055 0.000 0.990 461 Y HN 0.020 nan 8.280 nan 0.000 0.537 462 Q N 0.382 120.200 119.800 0.030 0.000 2.008 462 Q HA -0.116 4.125 4.340 -0.164 0.000 0.196 462 Q C 2.135 178.051 176.000 -0.141 0.000 0.973 462 Q CA 1.965 57.734 55.803 -0.057 0.000 0.826 462 Q CB -0.209 28.555 28.738 0.042 0.000 0.894 462 Q HN 0.390 nan 8.270 nan 0.000 0.439 463 E N 0.351 120.453 120.200 -0.163 0.000 2.051 463 E HA -0.083 4.169 4.350 -0.164 0.000 0.192 463 E C 0.630 177.169 176.600 -0.101 0.000 0.991 463 E CA 1.072 57.373 56.400 -0.165 0.000 0.799 463 E CB -0.374 29.154 29.700 -0.286 0.000 0.748 463 E HN 0.433 nan 8.360 nan 0.000 0.449 464 A N 0.565 123.345 122.820 -0.065 0.000 2.745 464 A HA -0.188 4.033 4.320 -0.164 0.000 0.296 464 A C 0.665 178.222 177.584 -0.046 0.000 1.500 464 A CA 0.713 52.712 52.037 -0.062 0.000 0.766 464 A CB -2.116 16.806 19.000 -0.130 0.000 1.030 464 A HN 0.334 nan 8.150 nan 0.000 0.489 465 A N -0.220 122.603 122.820 0.005 0.000 2.407 465 A HA 0.595 4.817 4.320 -0.164 0.000 0.248 465 A C -1.543 176.010 177.584 -0.053 0.000 1.082 465 A CA -0.748 51.306 52.037 0.030 0.000 0.785 465 A CB -0.092 19.021 19.000 0.188 0.000 1.020 465 A HN 0.423 nan 8.150 nan 0.000 0.489 466 P HA 0.281 nan 4.420 nan 0.000 0.272 466 P C -0.448 176.590 177.300 -0.437 0.000 1.223 466 P CA 0.120 63.086 63.100 -0.224 0.000 0.784 466 P CB 0.842 32.421 31.700 -0.201 0.000 0.923 467 A N 2.772 125.265 122.820 -0.546 0.000 3.094 467 A HA 0.090 4.311 4.320 -0.164 0.000 0.288 467 A C 1.166 178.072 177.584 -1.130 0.000 1.519 467 A CA -0.187 51.305 52.037 -0.908 0.000 1.227 467 A CB -0.923 17.801 19.000 -0.461 0.000 1.175 467 A HN 0.545 nan 8.150 nan 0.000 0.568 468 Q N 0.563 119.391 119.800 -1.619 0.000 2.468 468 Q HA -0.158 4.083 4.340 -0.164 0.000 0.216 468 Q C 0.945 176.483 176.000 -0.771 0.000 0.991 468 Q CA 1.423 56.545 55.803 -1.135 0.000 0.900 468 Q CB -0.188 27.814 28.738 -1.227 0.000 0.930 468 Q HN 0.809 nan 8.270 nan 0.000 0.473 469 S N -1.883 113.385 115.700 -0.719 0.000 2.636 469 S HA 0.118 4.489 4.470 -0.164 0.000 0.268 469 S C -0.514 174.052 174.600 -0.057 0.000 1.159 469 S CA -0.795 57.293 58.200 -0.186 0.000 0.815 469 S CB 1.094 64.336 63.200 0.070 0.000 1.130 469 S HN 0.007 nan 8.310 nan 0.000 0.471 470 D N 0.435 120.845 120.400 0.018 0.000 2.144 470 D HA 0.076 4.617 4.640 -0.164 0.000 0.200 470 D C 0.690 177.016 176.300 0.043 0.000 0.978 470 D CA 1.291 55.306 54.000 0.025 0.000 0.833 470 D CB -0.202 40.627 40.800 0.049 0.000 0.961 470 D HN 0.295 nan 8.370 nan 0.000 0.470 471 V N 0.391 120.341 119.914 0.061 0.000 2.680 471 V HA 0.644 4.666 4.120 -0.164 0.000 0.309 471 V C -0.361 175.753 176.094 0.032 0.000 1.052 471 V CA -1.084 61.176 62.300 -0.066 0.000 0.908 471 V CB 1.932 33.646 31.823 -0.182 0.000 1.001 471 V HN 0.146 nan 8.190 nan 0.000 0.431 472 A N 4.019 126.770 122.820 -0.115 0.000 2.331 472 A HA 0.800 5.022 4.320 -0.164 0.000 0.320 472 A C -1.047 176.456 177.584 -0.134 0.000 1.138 472 A CA -0.573 51.350 52.037 -0.191 0.000 0.790 472 A CB 1.167 19.861 19.000 -0.510 0.000 1.206 472 A HN 0.769 nan 8.150 nan 0.000 0.470 473 L N 3.222 124.330 121.223 -0.191 0.000 2.313 473 L HA 0.520 4.762 4.340 -0.164 0.000 0.282 473 L C -0.717 176.068 176.870 -0.141 0.000 1.092 473 L CA 0.304 54.993 54.840 -0.251 0.000 0.831 473 L CB 0.136 41.945 42.059 -0.418 0.000 1.159 473 L HN 0.602 nan 8.230 nan 0.000 0.442 474 L N 5.252 126.451 121.223 -0.040 0.000 2.346 474 L HA 0.626 4.868 4.340 -0.164 0.000 0.274 474 L C -0.466 176.393 176.870 -0.018 0.000 1.007 474 L CA -1.028 53.843 54.840 0.052 0.000 0.818 474 L CB 1.884 44.090 42.059 0.246 0.000 1.284 474 L HN 0.482 nan 8.230 nan 0.000 0.424 475 R N 1.562 122.028 120.500 -0.057 0.000 2.480 475 R HA 0.365 4.607 4.340 -0.164 0.000 0.306 475 R C -1.155 175.004 176.300 -0.236 0.000 0.958 475 R CA -0.455 55.548 56.100 -0.161 0.000 0.861 475 R CB 1.350 31.557 30.300 -0.154 0.000 1.171 475 R HN 0.325 nan 8.270 nan 0.000 0.445 476 F N 5.282 124.862 119.950 -0.617 0.000 2.405 476 F HA 0.325 4.752 4.527 -0.166 0.000 0.358 476 F C 0.168 175.668 175.800 -0.499 0.000 1.151 476 F CA -0.654 56.901 58.000 -0.742 0.000 1.161 476 F CB 0.379 38.720 39.000 -1.097 0.000 1.245 476 F HN 0.308 nan 8.300 nan 0.000 0.545 477 V N 4.528 123.919 119.914 -0.870 0.000 3.134 477 V HA 0.477 4.499 4.120 -0.164 0.000 0.313 477 V C -0.521 175.157 176.094 -0.694 0.000 1.069 477 V CA -0.838 61.069 62.300 -0.656 0.000 1.048 477 V CB 1.756 33.237 31.823 -0.569 0.000 1.119 477 V HN 0.770 nan 8.190 nan 0.000 0.461 478 N N 2.567 121.063 118.700 -0.340 0.000 2.558 478 N HA 0.442 5.084 4.740 -0.164 0.000 0.242 478 N C -2.117 173.335 175.510 -0.096 0.000 0.979 478 N CA -1.893 51.039 53.050 -0.196 0.000 0.931 478 N CB 1.786 40.226 38.487 -0.078 0.000 1.122 478 N HN 0.442 nan 8.380 nan 0.000 0.508 479 P HA -0.150 nan 4.420 nan 0.000 0.218 479 P C 0.352 177.669 177.300 0.028 0.000 1.146 479 P CA 1.233 64.376 63.100 0.072 0.000 0.820 479 P CB 0.486 32.265 31.700 0.132 0.000 0.778 480 D N -1.280 119.126 120.400 0.010 0.000 2.121 480 D HA -0.106 4.435 4.640 -0.164 0.000 0.209 480 D C 2.085 178.386 176.300 0.003 0.000 0.981 480 D CA 2.225 56.230 54.000 0.008 0.000 0.875 480 D CB -1.386 39.419 40.800 0.010 0.000 1.016 480 D HN 0.219 nan 8.370 nan 0.000 0.452 481 T N -1.417 113.136 114.554 -0.002 0.000 2.788 481 T HA 0.031 4.283 4.350 -0.164 0.000 0.268 481 T C 1.618 176.313 174.700 -0.009 0.000 1.044 481 T CA 1.742 63.841 62.100 -0.003 0.000 1.139 481 T CB -0.554 68.313 68.868 -0.002 0.000 0.867 481 T HN 0.433 nan 8.240 nan 0.000 0.454 482 G N 1.109 109.897 108.800 -0.020 0.000 2.303 482 G HA2 -0.200 3.662 3.960 -0.164 0.000 0.260 482 G HA3 -0.200 3.662 3.960 -0.164 0.000 0.260 482 G C -0.160 174.719 174.900 -0.035 0.000 1.106 482 G CA 0.003 45.087 45.100 -0.026 0.000 0.900 482 G HN 0.860 nan 8.290 nan 0.000 0.495 483 R N -0.334 120.138 120.500 -0.047 0.000 2.538 483 R HA 0.542 4.783 4.340 -0.164 0.000 0.292 483 R C 0.436 176.705 176.300 -0.052 0.000 1.008 483 R CA -0.758 55.321 56.100 -0.034 0.000 0.896 483 R CB 1.717 32.011 30.300 -0.009 0.000 1.187 483 R HN 0.207 nan 8.270 nan 0.000 0.440 484 V N 5.889 125.773 119.914 -0.050 0.000 2.617 484 V HA -0.077 3.945 4.120 -0.164 0.000 0.304 484 V C 1.168 177.278 176.094 0.027 0.000 1.040 484 V CA 0.258 62.525 62.300 -0.055 0.000 1.149 484 V CB 0.824 32.621 31.823 -0.043 0.000 0.914 484 V HN 0.734 nan 8.190 nan 0.000 0.487 485 L N 6.208 127.482 121.223 0.084 0.000 2.145 485 L HA 0.395 4.636 4.340 -0.164 0.000 0.201 485 L C 0.237 177.325 176.870 0.364 0.000 1.075 485 L CA 1.429 56.421 54.840 0.252 0.000 0.773 485 L CB 0.007 42.349 42.059 0.472 0.000 0.936 485 L HN 0.775 nan 8.230 nan 0.000 0.451 486 F N -1.778 118.234 119.950 0.103 0.000 2.842 486 F HA 0.515 4.942 4.527 -0.166 0.000 0.319 486 F C -1.364 174.498 175.800 0.103 0.000 1.159 486 F CA -1.316 56.733 58.000 0.082 0.000 0.902 486 F CB 0.274 39.303 39.000 0.048 0.000 1.311 486 F HN 0.079 nan 8.300 nan 0.000 0.453 487 E N 0.899 121.118 120.200 0.032 0.000 2.281 487 E HA 0.812 5.063 4.350 -0.164 0.000 0.262 487 E C -1.134 175.558 176.600 0.154 0.000 0.933 487 E CA -0.954 55.414 56.400 -0.054 0.000 0.809 487 E CB 2.572 32.311 29.700 0.065 0.000 1.242 487 E HN 1.264 nan 8.360 nan 0.000 0.418 488 C N -0.955 118.415 119.300 0.118 0.000 3.311 488 C HA 0.722 5.083 4.460 -0.164 0.000 0.325 488 C C -1.593 173.479 174.990 0.136 0.000 1.352 488 C CA -1.201 57.956 59.018 0.232 0.000 1.308 488 C CB 1.053 29.014 27.740 0.368 0.000 1.619 488 C HN 0.983 nan 8.230 nan 0.000 0.469 489 K N 1.157 121.630 120.400 0.121 0.000 2.292 489 K HA 0.746 4.968 4.320 -0.164 0.000 0.257 489 K C -1.458 175.144 176.600 0.002 0.000 0.940 489 K CA -0.570 55.697 56.287 -0.033 0.000 0.811 489 K CB 2.014 34.380 32.500 -0.222 0.000 1.120 489 K HN 0.601 nan 8.250 nan 0.000 0.428 490 L N 3.993 125.209 121.223 -0.011 0.000 2.255 490 L HA 0.230 4.472 4.340 -0.164 0.000 0.289 490 L C -0.707 176.083 176.870 -0.133 0.000 1.046 490 L CA -0.259 54.630 54.840 0.082 0.000 0.816 490 L CB 0.045 42.215 42.059 0.185 0.000 1.197 490 L HN 0.617 nan 8.230 nan 0.000 0.427 491 H N 5.043 124.069 119.070 -0.073 0.000 2.668 491 H HA 0.079 4.536 4.556 -0.165 0.000 0.303 491 H C 0.807 175.992 175.328 -0.238 0.000 1.074 491 H CA 0.183 56.108 56.048 -0.206 0.000 1.406 491 H CB 1.156 30.632 29.762 -0.477 0.000 1.442 491 H HN 0.659 nan 8.280 nan 0.000 0.482 492 K N 1.832 122.176 120.400 -0.095 0.000 2.148 492 K HA -0.293 3.929 4.320 -0.164 0.000 0.213 492 K C 1.964 178.481 176.600 -0.139 0.000 1.050 492 K CA 2.314 58.516 56.287 -0.143 0.000 0.932 492 K CB -0.202 32.225 32.500 -0.123 0.000 0.717 492 K HN 0.424 nan 8.250 nan 0.000 0.462 493 S N -0.136 115.475 115.700 -0.149 0.000 2.419 493 S HA -0.073 4.298 4.470 -0.164 0.000 0.235 493 S C 1.408 175.948 174.600 -0.100 0.000 1.019 493 S CA 1.517 59.635 58.200 -0.138 0.000 0.982 493 S CB -0.578 62.513 63.200 -0.182 0.000 0.789 493 S HN 0.894 nan 8.310 nan 0.000 0.490 494 G N -0.511 108.210 108.800 -0.131 0.000 2.161 494 G HA2 0.022 3.884 3.960 -0.164 0.000 0.140 494 G HA3 0.022 3.884 3.960 -0.164 0.000 0.140 494 G C -0.290 174.702 174.900 0.154 0.000 1.040 494 G CA -0.080 45.050 45.100 0.051 0.000 0.735 494 G HN 0.923 nan 8.290 nan 0.000 0.496 495 Y N -1.135 119.290 120.300 0.207 0.000 2.665 495 Y HA 0.857 5.308 4.550 -0.166 0.000 0.336 495 Y C -0.519 175.541 175.900 0.267 0.000 1.085 495 Y CA -2.642 55.567 58.100 0.182 0.000 1.096 495 Y CB 1.176 39.663 38.460 0.045 0.000 1.301 495 Y HN 0.355 nan 8.280 nan 0.000 0.493 496 V N 1.689 121.920 119.914 0.529 0.000 2.483 496 V HA 0.641 4.662 4.120 -0.164 0.000 0.297 496 V C -0.405 175.846 176.094 0.262 0.000 1.027 496 V CA -0.373 62.177 62.300 0.418 0.000 0.855 496 V CB 1.084 33.098 31.823 0.318 0.000 0.995 496 V HN 1.042 nan 8.190 nan 0.000 0.424 497 T N 1.389 116.150 114.554 0.346 0.000 2.885 497 T HA 0.866 5.117 4.350 -0.164 0.000 0.285 497 T C -0.567 174.266 174.700 0.223 0.000 1.019 497 T CA -0.807 61.426 62.100 0.223 0.000 1.010 497 T CB 1.910 70.940 68.868 0.271 0.000 1.022 497 T HN 0.854 nan 8.240 nan 0.000 0.466 498 V N -0.744 119.278 119.914 0.181 0.000 2.638 498 V HA 0.853 4.875 4.120 -0.164 0.000 0.306 498 V C 0.412 176.630 176.094 0.207 0.000 1.052 498 V CA -1.484 60.944 62.300 0.212 0.000 0.885 498 V CB 1.068 33.001 31.823 0.183 0.000 0.999 498 V HN 1.293 nan 8.190 nan 0.000 0.424 499 A N 3.856 126.804 122.820 0.214 0.000 2.993 499 A HA 0.419 4.641 4.320 -0.164 0.000 0.281 499 A C 0.195 177.919 177.584 0.234 0.000 1.847 499 A CA 0.495 52.655 52.037 0.204 0.000 1.470 499 A CB -1.159 17.950 19.000 0.181 0.000 1.028 499 A HN 1.201 nan 8.150 nan 0.000 0.604 500 H N 0.390 119.522 119.070 0.103 0.000 3.094 500 H HA 0.422 4.880 4.556 -0.163 0.000 0.346 500 H C -1.499 173.874 175.328 0.075 0.000 1.238 500 H CA -0.155 55.943 56.048 0.083 0.000 1.209 500 H CB 1.714 31.523 29.762 0.078 0.000 1.911 500 H HN 0.280 nan 8.280 nan 0.000 0.540 501 T N 2.009 116.352 114.554 -0.351 0.000 2.841 501 T HA 0.623 4.875 4.350 -0.164 0.000 0.283 501 T C -0.006 174.693 174.700 -0.003 0.000 1.000 501 T CA 0.229 62.276 62.100 -0.087 0.000 0.977 501 T CB 1.406 70.208 68.868 -0.110 0.000 0.979 501 T HN 0.997 nan 8.240 nan 0.000 0.446 502 G N 3.849 112.726 108.800 0.129 0.000 2.707 502 G HA2 -0.032 3.830 3.960 -0.164 0.000 0.686 502 G HA3 -0.032 3.830 3.960 -0.164 0.000 0.686 502 G C -3.209 171.855 174.900 0.273 0.000 1.315 502 G CA -1.197 44.000 45.100 0.162 0.000 0.832 502 G HN 0.641 nan 8.290 nan 0.000 0.573 503 P HA 0.457 nan 4.420 nan 0.000 0.274 503 P C -0.479 177.063 177.300 0.404 0.000 1.237 503 P CA 0.394 63.720 63.100 0.378 0.000 0.793 503 P CB 1.328 33.198 31.700 0.283 0.000 0.977 504 H N -0.473 118.779 119.070 0.304 0.000 4.393 504 H HA 0.128 4.587 4.556 -0.163 0.000 0.599 504 H C -1.659 173.613 175.328 -0.094 0.000 1.906 504 H CA -0.644 55.400 56.048 -0.006 0.000 1.616 504 H CB -0.906 28.816 29.762 -0.068 0.000 3.283 504 H HN 0.213 nan 8.280 nan 0.000 0.430 505 D N 5.633 125.738 120.400 -0.491 0.000 2.346 505 D HA 0.271 4.812 4.640 -0.164 0.000 0.260 505 D C 0.503 176.420 176.300 -0.638 0.000 1.252 505 D CA -0.444 53.226 54.000 -0.550 0.000 0.895 505 D CB 0.597 41.137 40.800 -0.433 0.000 1.097 505 D HN 0.257 nan 8.370 nan 0.000 0.489 506 L N 2.036 122.854 121.223 -0.676 0.000 2.503 506 L HA 0.057 4.298 4.340 -0.164 0.000 0.287 506 L C 0.219 176.906 176.870 -0.306 0.000 1.252 506 L CA 0.322 54.782 54.840 -0.634 0.000 0.835 506 L CB 0.366 42.100 42.059 -0.540 0.000 1.099 506 L HN 0.290 nan 8.230 nan 0.000 0.516 507 V N 4.143 123.948 119.914 -0.183 0.000 2.349 507 V HA 0.466 4.487 4.120 -0.164 0.000 0.284 507 V C -0.193 175.876 176.094 -0.042 0.000 1.014 507 V CA -0.607 61.652 62.300 -0.068 0.000 0.826 507 V CB 1.198 33.022 31.823 0.001 0.000 1.009 507 V HN 0.552 nan 8.190 nan 0.000 0.431 508 I N 3.586 124.153 120.570 -0.006 0.000 3.002 508 I HA 0.793 4.865 4.170 -0.164 0.000 0.310 508 I C -2.685 173.522 176.117 0.150 0.000 1.087 508 I CA -2.757 58.607 61.300 0.107 0.000 1.017 508 I CB 1.890 39.959 38.000 0.116 0.000 1.226 508 I HN 0.368 nan 8.210 nan 0.000 0.443 509 P HA 0.380 nan 4.420 nan 0.000 0.281 509 P C -2.404 174.979 177.300 0.138 0.000 1.252 509 P CA -1.247 61.929 63.100 0.127 0.000 0.778 509 P CB 0.592 32.351 31.700 0.097 0.000 0.895 510 P HA -0.189 nan 4.420 nan 0.000 0.218 510 P C 0.963 178.326 177.300 0.105 0.000 1.150 510 P CA 1.627 64.788 63.100 0.102 0.000 0.841 510 P CB -0.131 31.611 31.700 0.069 0.000 0.784 511 N N -1.316 117.432 118.700 0.079 0.000 2.461 511 N HA 0.039 4.681 4.740 -0.164 0.000 0.188 511 N C 0.998 176.538 175.510 0.050 0.000 1.134 511 N CA -0.298 52.793 53.050 0.068 0.000 0.878 511 N CB -0.109 38.406 38.487 0.047 0.000 0.972 511 N HN 0.120 nan 8.380 nan 0.000 0.456 512 G N 0.997 109.796 108.800 -0.003 0.000 2.353 512 G HA2 0.148 4.010 3.960 -0.164 0.000 0.239 512 G HA3 0.148 4.010 3.960 -0.164 0.000 0.239 512 G C -0.743 173.937 174.900 -0.366 0.000 1.295 512 G CA 0.203 45.065 45.100 -0.398 0.000 0.884 512 G HN 0.298 nan 8.290 nan 0.000 0.537 513 Y N 0.572 120.409 120.300 -0.770 0.000 2.588 513 Y HA 0.752 5.203 4.550 -0.165 0.000 0.343 513 Y C -1.280 174.416 175.900 -0.340 0.000 1.065 513 Y CA -2.553 55.388 58.100 -0.265 0.000 1.038 513 Y CB 1.074 39.496 38.460 -0.063 0.000 1.297 513 Y HN 0.355 nan 8.280 nan 0.000 0.467 514 F N 2.175 122.274 119.950 0.248 0.000 2.379 514 F HA 0.673 5.101 4.527 -0.165 0.000 0.332 514 F C 0.364 176.256 175.800 0.154 0.000 1.096 514 F CA -0.539 57.585 58.000 0.206 0.000 1.105 514 F CB 1.455 40.785 39.000 0.550 0.000 1.189 514 F HN 0.542 nan 8.300 nan 0.000 0.515 515 R N 3.295 123.904 120.500 0.182 0.000 2.515 515 R HA 0.297 4.538 4.340 -0.164 0.000 0.291 515 R C -1.618 174.722 176.300 0.067 0.000 1.046 515 R CA -0.794 55.383 56.100 0.129 0.000 0.914 515 R CB 1.077 31.412 30.300 0.059 0.000 1.191 515 R HN 0.626 nan 8.270 nan 0.000 0.435 516 F N 5.172 125.060 119.950 -0.103 0.000 2.506 516 F HA 0.166 4.594 4.527 -0.164 0.000 0.371 516 F C 0.134 175.848 175.800 -0.144 0.000 1.078 516 F CA 0.287 58.190 58.000 -0.163 0.000 1.195 516 F CB 0.869 39.687 39.000 -0.304 0.000 1.099 516 F HN 0.613 nan 8.300 nan 0.000 0.548 517 D N 2.361 122.212 120.400 -0.915 0.000 2.431 517 D HA 0.088 4.630 4.640 -0.164 0.000 0.235 517 D C 0.170 175.739 176.300 -1.220 0.000 0.980 517 D CA 1.399 54.876 54.000 -0.872 0.000 0.912 517 D CB 0.497 41.039 40.800 -0.430 0.000 1.056 517 D HN 0.553 nan 8.370 nan 0.000 0.494 518 S N -1.657 113.272 115.700 -1.285 0.000 2.688 518 S HA 0.296 4.668 4.470 -0.164 0.000 0.269 518 S C -1.828 172.597 174.600 -0.291 0.000 1.060 518 S CA -1.120 56.644 58.200 -0.727 0.000 0.844 518 S CB 0.041 63.063 63.200 -0.295 0.000 1.095 518 S HN 0.068 nan 8.310 nan 0.000 0.466 519 W N 1.058 122.438 121.300 0.133 0.000 2.283 519 W HA 0.690 5.251 4.660 -0.165 0.000 0.341 519 W C 0.336 176.839 176.519 -0.027 0.000 1.206 519 W CA 0.066 57.451 57.345 0.066 0.000 1.294 519 W CB 1.182 30.674 29.460 0.055 0.000 1.154 519 W HN 0.913 nan 8.180 nan 0.000 0.613 520 V N -0.609 119.414 119.914 0.182 0.000 3.178 520 V HA 0.522 4.544 4.120 -0.164 0.000 0.302 520 V C -0.600 175.591 176.094 0.162 0.000 1.262 520 V CA -1.693 60.677 62.300 0.117 0.000 1.030 520 V CB 1.214 33.005 31.823 -0.054 0.000 1.074 520 V HN 0.690 nan 8.190 nan 0.000 0.438 521 N N 1.530 120.369 118.700 0.231 0.000 2.416 521 N HA 0.142 4.784 4.740 -0.164 0.000 0.246 521 N C 0.776 176.441 175.510 0.258 0.000 1.260 521 N CA 0.191 53.422 53.050 0.302 0.000 0.897 521 N CB 0.120 38.873 38.487 0.444 0.000 1.110 521 N HN 0.966 nan 8.380 nan 0.000 0.439 522 Q N -0.659 119.224 119.800 0.138 0.000 2.561 522 Q HA -0.068 4.173 4.340 -0.164 0.000 0.217 522 Q C 0.028 175.954 176.000 -0.123 0.000 0.980 522 Q CA 1.100 56.869 55.803 -0.056 0.000 0.927 522 Q CB -0.497 28.137 28.738 -0.174 0.000 0.980 522 Q HN 0.697 nan 8.270 nan 0.000 0.525 523 F N -0.735 119.375 119.950 0.268 0.000 2.698 523 F HA 0.129 4.558 4.527 -0.163 0.000 0.295 523 F C 0.612 176.592 175.800 0.301 0.000 1.124 523 F CA -1.020 57.209 58.000 0.382 0.000 1.426 523 F CB -0.172 38.987 39.000 0.265 0.000 1.120 523 F HN 0.054 nan 8.300 nan 0.000 0.583 524 Y N 3.287 123.710 120.300 0.205 0.000 2.846 524 Y HA -0.007 4.444 4.550 -0.164 0.000 0.352 524 Y C 0.525 176.392 175.900 -0.054 0.000 1.298 524 Y CA -0.647 57.503 58.100 0.085 0.000 1.634 524 Y CB -0.111 38.365 38.460 0.028 0.000 1.214 524 Y HN -0.060 nan 8.280 nan 0.000 0.529 525 T N 7.523 121.892 114.554 -0.309 0.000 2.869 525 T HA 0.399 4.651 4.350 -0.164 0.000 0.295 525 T C -0.076 174.405 174.700 -0.365 0.000 0.987 525 T CA -0.737 61.265 62.100 -0.164 0.000 1.109 525 T CB 0.946 69.858 68.868 0.075 0.000 0.932 525 T HN 0.559 nan 8.240 nan 0.000 0.518 526 L N 2.104 123.294 121.223 -0.054 0.000 2.325 526 L HA 0.559 4.801 4.340 -0.164 0.000 0.279 526 L C 0.857 177.788 176.870 0.103 0.000 1.054 526 L CA -1.188 53.724 54.840 0.121 0.000 0.804 526 L CB 0.890 43.076 42.059 0.211 0.000 1.200 526 L HN 0.797 nan 8.230 nan 0.000 0.436 527 A N 4.854 127.753 122.820 0.130 0.000 2.524 527 A HA 0.365 4.587 4.320 -0.164 0.000 0.250 527 A C -2.090 175.587 177.584 0.154 0.000 1.078 527 A CA -0.911 51.196 52.037 0.116 0.000 0.761 527 A CB -0.663 18.411 19.000 0.124 0.000 1.012 527 A HN 0.459 nan 8.150 nan 0.000 0.500 528 P HA 0.175 nan 4.420 nan 0.000 0.275 528 P C 0.084 177.495 177.300 0.186 0.000 1.262 528 P CA 0.393 63.585 63.100 0.154 0.000 0.834 528 P CB 0.224 31.991 31.700 0.111 0.000 1.098 529 M N 0.000 119.717 119.600 0.195 0.000 2.572 529 M HA 0.000 4.381 4.480 -0.164 0.000 0.227 529 M CA 0.000 55.376 55.300 0.127 0.000 0.988 529 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 529 M HN 0.000 nan 8.290 nan 0.000 0.411