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 3qij_1_B DATA FIRST_RESID 208 DATA SEQUENCE FQGHCKVSLL DDTVYECVVE KHAKGQDLLK RVCEHLNLLE EDYFGLAIWD DATA SEQUENCE XXXXKTWLDS AKEIKKQVRG VPWNFTFNVK FYPPDPAQLT EDITRYYLCL DATA SEQUENCE QLRQDIVAGR LPCSFATLAL LGSYTIQSEL GDYDPELHGV DYVSDFKLAP DATA SEQUENCE NQTKELEEKV MELHKSYRSM TPAQADLEFL ENAKKLSMYG VDLHKAKDLE DATA SEQUENCE GVDIILGVCS SGLLVYKDKL RINRFPWPKV LKISYKRSSF FIKIRPXXXX DATA SEQUENCE QYESTIGFKL PSYRAAKKLW KVCVEHHTFF R 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 208 F HA 0.000 nan 4.527 nan 0.000 0.279 208 F C 0.000 175.649 175.800 -0.251 0.000 0.967 208 F CA 0.000 57.914 58.000 -0.142 0.000 1.383 208 F CB 0.000 38.920 39.000 -0.134 0.000 1.145 209 Q N 0.767 120.525 119.800 -0.069 0.000 2.269 209 Q HA 0.393 4.733 4.340 -0.000 0.000 0.300 209 Q C 0.908 176.573 176.000 -0.559 0.000 1.070 209 Q CA 1.882 57.445 55.803 -0.399 0.000 0.957 209 Q CB 0.196 28.826 28.738 -0.180 0.000 1.131 209 Q HN 1.067 nan 8.270 nan 0.000 0.377 210 G N 2.946 111.019 108.800 -1.211 0.000 2.391 210 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.204 210 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.204 210 G C -0.103 174.528 174.900 -0.448 0.000 1.012 210 G CA 0.059 44.686 45.100 -0.789 0.000 0.651 210 G HN 0.869 nan 8.290 nan 0.000 0.494 211 H N 0.734 119.518 119.070 -0.477 0.000 2.886 211 H HA 0.459 5.015 4.556 0.000 0.000 0.329 211 H C -0.455 174.751 175.328 -0.204 0.000 1.044 211 H CA 0.342 56.221 56.048 -0.282 0.000 1.456 211 H CB 0.287 29.900 29.762 -0.249 0.000 1.464 211 H HN 0.291 nan 8.280 nan 0.000 0.573 212 C N 6.124 125.450 119.300 0.043 0.000 2.408 212 C HA 0.350 4.810 4.460 -0.000 0.000 0.321 212 C C -0.390 174.551 174.990 -0.082 0.000 1.245 212 C CA -0.872 58.189 59.018 0.072 0.000 1.523 212 C CB 1.042 28.953 27.740 0.286 0.000 2.178 212 C HN 0.775 nan 8.230 nan 0.000 0.488 213 K N 2.428 122.749 120.400 -0.131 0.000 2.394 213 K HA 0.604 4.924 4.320 -0.000 0.000 0.260 213 K C -1.269 175.382 176.600 0.084 0.000 0.967 213 K CA -0.352 55.883 56.287 -0.088 0.000 0.855 213 K CB 1.792 34.172 32.500 -0.199 0.000 1.101 213 K HN 0.447 nan 8.250 nan 0.000 0.433 214 V N 2.630 122.653 119.914 0.182 0.000 2.357 214 V HA 0.147 4.267 4.120 -0.000 0.000 0.284 214 V C -0.110 176.150 176.094 0.276 0.000 1.018 214 V CA -0.798 61.683 62.300 0.302 0.000 0.841 214 V CB 1.444 33.463 31.823 0.327 0.000 0.991 214 V HN 0.713 nan 8.190 nan 0.000 0.437 215 S N 6.608 122.513 115.700 0.342 0.000 2.488 215 S HA 0.503 4.973 4.470 -0.000 0.000 0.278 215 S C -0.038 174.728 174.600 0.277 0.000 1.259 215 S CA -0.342 58.039 58.200 0.302 0.000 1.061 215 S CB 0.283 63.689 63.200 0.343 0.000 0.910 215 S HN 0.480 nan 8.310 nan 0.000 0.491 216 L N 3.112 124.460 121.223 0.210 0.000 2.387 216 L HA 0.381 4.721 4.340 -0.000 0.000 0.266 216 L C 1.377 178.363 176.870 0.193 0.000 1.059 216 L CA -0.765 54.185 54.840 0.183 0.000 0.801 216 L CB 0.466 42.583 42.059 0.098 0.000 1.223 216 L HN 0.608 nan 8.230 nan 0.000 0.456 217 L N 0.523 121.875 121.223 0.215 0.000 2.275 217 L HA -0.157 4.183 4.340 -0.000 0.000 0.215 217 L C 1.330 178.283 176.870 0.138 0.000 1.119 217 L CA 0.716 55.669 54.840 0.188 0.000 0.790 217 L CB -0.385 41.807 42.059 0.220 0.000 0.919 217 L HN 0.758 nan 8.230 nan 0.000 0.443 218 D N -2.351 118.141 120.400 0.154 0.000 2.336 218 D HA -0.076 4.564 4.640 -0.000 0.000 0.228 218 D C 0.152 176.524 176.300 0.120 0.000 1.120 218 D CA 0.012 54.098 54.000 0.144 0.000 0.839 218 D CB -0.123 40.796 40.800 0.197 0.000 0.932 218 D HN 0.104 nan 8.370 nan 0.000 0.509 219 D N -0.199 120.270 120.400 0.115 0.000 3.077 219 D HA -0.155 4.485 4.640 -0.000 0.000 0.212 219 D C 0.099 176.461 176.300 0.105 0.000 1.125 219 D CA 1.414 55.473 54.000 0.099 0.000 0.970 219 D CB -2.064 38.778 40.800 0.070 0.000 1.110 219 D HN 0.585 nan 8.370 nan 0.000 0.419 220 T N -2.824 111.803 114.554 0.123 0.000 2.881 220 T HA 0.606 4.956 4.350 -0.000 0.000 0.278 220 T C 0.376 175.159 174.700 0.139 0.000 0.982 220 T CA -0.740 61.435 62.100 0.125 0.000 0.989 220 T CB 2.518 71.470 68.868 0.140 0.000 1.058 220 T HN -0.087 nan 8.240 nan 0.000 0.529 221 V N 2.167 122.159 119.914 0.129 0.000 2.448 221 V HA 0.379 4.499 4.120 -0.000 0.000 0.295 221 V C -1.016 175.151 176.094 0.121 0.000 1.025 221 V CA -1.068 61.310 62.300 0.130 0.000 0.859 221 V CB 0.996 32.883 31.823 0.107 0.000 0.988 221 V HN 0.894 nan 8.190 nan 0.000 0.431 222 Y N 4.031 124.300 120.300 -0.052 0.000 2.308 222 Y HA 0.587 5.137 4.550 -0.000 0.000 0.329 222 Y C 0.138 175.993 175.900 -0.075 0.000 1.111 222 Y CA -0.498 57.492 58.100 -0.183 0.000 1.179 222 Y CB 1.131 39.369 38.460 -0.369 0.000 1.201 222 Y HN 0.702 nan 8.280 nan 0.000 0.483 223 E N 5.178 124.934 120.200 -0.739 0.000 2.266 223 E HA 0.632 4.982 4.350 -0.000 0.000 0.268 223 E C -1.390 174.787 176.600 -0.704 0.000 0.879 223 E CA -0.878 55.228 56.400 -0.490 0.000 0.762 223 E CB 1.672 31.293 29.700 -0.131 0.000 1.199 223 E HN 0.831 nan 8.360 nan 0.000 0.422 224 C N -0.935 118.145 119.300 -0.366 0.000 3.320 224 C HA 0.724 5.184 4.460 -0.000 0.000 0.335 224 C C -1.260 173.705 174.990 -0.043 0.000 1.430 224 C CA -0.757 58.115 59.018 -0.243 0.000 1.271 224 C CB 0.427 28.022 27.740 -0.242 0.000 1.609 224 C HN 0.488 nan 8.230 nan 0.000 0.457 225 V N 1.525 121.409 119.914 -0.050 0.000 2.409 225 V HA 0.760 4.880 4.120 -0.000 0.000 0.291 225 V C 0.663 176.766 176.094 0.016 0.000 1.020 225 V CA 0.208 62.494 62.300 -0.024 0.000 0.848 225 V CB 0.908 32.688 31.823 -0.072 0.000 0.990 225 V HN 1.326 nan 8.190 nan 0.000 0.430 226 V N 2.791 122.737 119.914 0.052 0.000 2.837 226 V HA 0.872 4.992 4.120 -0.000 0.000 0.310 226 V C 0.682 176.815 176.094 0.066 0.000 1.059 226 V CA -0.269 62.088 62.300 0.095 0.000 1.004 226 V CB 0.939 32.883 31.823 0.201 0.000 1.045 226 V HN 1.012 nan 8.190 nan 0.000 0.465 227 E N 2.256 122.500 120.200 0.074 0.000 2.459 227 E HA 0.392 4.742 4.350 -0.000 0.000 0.264 227 E C 1.356 177.994 176.600 0.063 0.000 1.055 227 E CA 0.555 56.989 56.400 0.057 0.000 0.957 227 E CB -0.313 29.433 29.700 0.076 0.000 0.952 227 E HN 1.782 nan 8.360 nan 0.000 0.448 228 K N 0.815 121.195 120.400 -0.033 0.000 2.103 228 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 228 K C 1.506 178.029 176.600 -0.128 0.000 1.048 228 K CA 2.087 58.296 56.287 -0.130 0.000 0.930 228 K CB -0.398 31.898 32.500 -0.340 0.000 0.716 228 K HN 0.766 nan 8.250 nan 0.000 0.444 229 H N -0.666 118.483 119.070 0.132 0.000 2.520 229 H HA 0.495 5.051 4.556 -0.000 0.000 0.284 229 H C 0.656 176.047 175.328 0.105 0.000 1.037 229 H CA -0.146 55.969 56.048 0.112 0.000 1.168 229 H CB -0.603 29.203 29.762 0.073 0.000 1.497 229 H HN 0.560 nan 8.280 nan 0.000 0.547 230 A N 1.811 124.753 122.820 0.202 0.000 2.565 230 A HA 0.047 4.367 4.320 -0.000 0.000 0.237 230 A C 0.607 178.267 177.584 0.127 0.000 1.053 230 A CA 0.214 52.346 52.037 0.159 0.000 0.755 230 A CB 0.336 19.439 19.000 0.171 0.000 0.980 230 A HN 0.291 nan 8.150 nan 0.000 0.506 231 K N 1.754 122.205 120.400 0.085 0.000 2.090 231 K HA 0.372 4.692 4.320 -0.000 0.000 0.250 231 K C 1.625 178.238 176.600 0.022 0.000 1.004 231 K CA 0.082 56.397 56.287 0.048 0.000 0.919 231 K CB 0.738 33.261 32.500 0.039 0.000 1.045 231 K HN 0.738 nan 8.250 nan 0.000 0.471 232 G N 0.769 109.567 108.800 -0.004 0.000 2.503 232 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.221 232 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.221 232 G C 1.419 176.303 174.900 -0.027 0.000 1.131 232 G CA 1.062 46.140 45.100 -0.036 0.000 0.756 232 G HN 0.607 nan 8.290 nan 0.000 0.572 233 Q N 1.010 120.808 119.800 -0.005 0.000 2.124 233 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 233 Q C 2.014 178.020 176.000 0.010 0.000 0.977 233 Q CA 1.957 57.761 55.803 0.002 0.000 0.850 233 Q CB -0.462 28.280 28.738 0.008 0.000 0.901 233 Q HN 0.457 nan 8.270 nan 0.000 0.429 234 D N -0.208 120.205 120.400 0.021 0.000 2.104 234 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 234 D C 1.806 178.126 176.300 0.034 0.000 0.994 234 D CA 1.227 55.248 54.000 0.035 0.000 0.830 234 D CB -0.275 40.559 40.800 0.056 0.000 0.959 234 D HN 0.302 nan 8.370 nan 0.000 0.452 235 L N 0.617 121.848 121.223 0.015 0.000 2.072 235 L HA -0.040 4.300 4.340 -0.000 0.000 0.205 235 L C 2.097 178.959 176.870 -0.013 0.000 1.079 235 L CA 1.129 55.970 54.840 0.001 0.000 0.752 235 L CB -0.709 41.294 42.059 -0.094 0.000 0.906 235 L HN -0.032 nan 8.230 nan 0.000 0.436 236 L N 0.474 121.682 121.223 -0.024 0.000 2.046 236 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 236 L C 2.760 179.631 176.870 0.001 0.000 1.077 236 L CA 2.739 57.583 54.840 0.007 0.000 0.747 236 L CB -1.203 40.870 42.059 0.024 0.000 0.896 236 L HN 0.304 nan 8.230 nan 0.000 0.432 237 K N -0.176 120.225 120.400 0.003 0.000 2.032 237 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 237 K C 2.131 178.715 176.600 -0.027 0.000 1.048 237 K CA 1.930 58.215 56.287 -0.004 0.000 0.927 237 K CB -1.023 31.484 32.500 0.011 0.000 0.712 237 K HN 0.465 nan 8.250 nan 0.000 0.441 238 R N 0.134 120.630 120.500 -0.006 0.000 2.091 238 R HA -0.068 4.272 4.340 -0.000 0.000 0.238 238 R C 2.394 178.588 176.300 -0.177 0.000 1.136 238 R CA 1.524 57.622 56.100 -0.003 0.000 0.959 238 R CB -1.034 29.340 30.300 0.124 0.000 0.856 238 R HN 0.363 nan 8.270 nan 0.000 0.437 239 V N 0.534 120.307 119.914 -0.234 0.000 2.307 239 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 239 V C 2.662 178.472 176.094 -0.474 0.000 1.045 239 V CA 1.534 63.529 62.300 -0.508 0.000 1.024 239 V CB -0.558 31.046 31.823 -0.366 0.000 0.651 239 V HN 0.335 nan 8.190 nan 0.000 0.449 240 C N -0.085 119.031 119.300 -0.307 0.000 2.429 240 C HA -0.142 4.318 4.460 -0.000 0.000 0.277 240 C C 2.706 177.577 174.990 -0.199 0.000 1.262 240 C CA 0.939 59.795 59.018 -0.271 0.000 1.733 240 C CB -0.975 26.701 27.740 -0.106 0.000 2.010 240 C HN 0.615 nan 8.230 nan 0.000 0.483 241 E N -0.282 119.837 120.200 -0.134 0.000 2.085 241 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 241 E C 1.845 178.376 176.600 -0.114 0.000 0.994 241 E CA 1.693 58.039 56.400 -0.091 0.000 0.801 241 E CB -0.371 29.301 29.700 -0.046 0.000 0.743 241 E HN 0.786 nan 8.360 nan 0.000 0.453 242 H N 0.479 119.371 119.070 -0.297 0.000 2.422 242 H HA -0.066 4.490 4.556 -0.000 0.000 0.298 242 H C 1.689 176.863 175.328 -0.257 0.000 1.098 242 H CA 1.280 57.133 56.048 -0.325 0.000 1.315 242 H CB 0.025 29.385 29.762 -0.671 0.000 1.382 242 H HN 0.064 nan 8.280 nan 0.000 0.523 243 L N -0.575 120.471 121.223 -0.296 0.000 2.592 243 L HA 0.057 4.397 4.340 -0.000 0.000 0.227 243 L C 0.472 177.297 176.870 -0.075 0.000 1.127 243 L CA 0.249 54.929 54.840 -0.268 0.000 0.884 243 L CB 0.044 41.755 42.059 -0.581 0.000 1.065 243 L HN 0.340 nan 8.230 nan 0.000 0.457 244 N N 0.565 119.204 118.700 -0.102 0.000 2.747 244 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 244 N C -0.512 175.010 175.510 0.020 0.000 1.107 244 N CA 0.515 53.545 53.050 -0.033 0.000 0.707 244 N CB -1.067 37.407 38.487 -0.021 0.000 1.054 244 N HN 0.088 nan 8.380 nan 0.000 0.555 245 L N 0.377 121.589 121.223 -0.018 0.000 2.264 245 L HA 0.421 4.761 4.340 -0.000 0.000 0.289 245 L C 0.854 177.746 176.870 0.036 0.000 1.044 245 L CA -0.089 54.764 54.840 0.022 0.000 0.807 245 L CB 0.871 42.848 42.059 -0.137 0.000 1.192 245 L HN 0.221 nan 8.230 nan 0.000 0.425 246 L N 2.987 124.263 121.223 0.087 0.000 2.463 246 L HA 0.248 4.588 4.340 -0.000 0.000 0.219 246 L C 0.491 177.451 176.870 0.151 0.000 1.088 246 L CA 0.168 55.064 54.840 0.094 0.000 0.849 246 L CB 0.102 42.209 42.059 0.079 0.000 1.012 246 L HN 0.640 nan 8.230 nan 0.000 0.468 247 E N 1.070 121.412 120.200 0.235 0.000 2.028 247 E HA 0.031 4.381 4.350 -0.000 0.000 0.275 247 E C 0.340 177.240 176.600 0.500 0.000 1.171 247 E CA -0.138 56.484 56.400 0.370 0.000 1.186 247 E CB 0.333 30.303 29.700 0.450 0.000 1.256 247 E HN 0.352 nan 8.360 nan 0.000 0.474 248 E N 0.774 121.169 120.200 0.326 0.000 2.285 248 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 248 E C 0.667 177.457 176.600 0.316 0.000 0.997 248 E CA 0.436 57.032 56.400 0.327 0.000 0.845 248 E CB 0.220 30.015 29.700 0.159 0.000 0.782 248 E HN 0.301 nan 8.360 nan 0.000 0.491 249 D N 0.278 120.776 120.400 0.163 0.000 2.312 249 D HA -0.098 4.542 4.640 -0.000 0.000 0.211 249 D C 1.018 177.185 176.300 -0.223 0.000 0.964 249 D CA 0.803 54.791 54.000 -0.019 0.000 0.877 249 D CB -0.035 40.745 40.800 -0.032 0.000 0.924 249 D HN 0.324 nan 8.370 nan 0.000 0.515 250 Y N -0.811 119.479 120.300 -0.015 0.000 2.583 250 Y HA 0.093 4.643 4.550 -0.000 0.000 0.293 250 Y C 0.520 175.922 175.900 -0.830 0.000 1.157 250 Y CA 0.158 58.002 58.100 -0.427 0.000 1.315 250 Y CB -0.085 38.046 38.460 -0.548 0.000 1.021 250 Y HN -0.186 nan 8.280 nan 0.000 0.536 251 F N -0.952 118.868 119.950 -0.216 0.000 2.575 251 F HA 0.750 5.277 4.527 0.000 0.000 0.330 251 F C 0.649 176.156 175.800 -0.488 0.000 1.056 251 F CA -1.155 56.599 58.000 -0.410 0.000 0.964 251 F CB 1.729 40.541 39.000 -0.313 0.000 1.258 251 F HN -0.221 nan 8.300 nan 0.000 0.484 252 G N 0.337 108.926 108.800 -0.352 0.000 2.660 252 G HA2 0.624 4.584 3.960 -0.000 0.000 0.290 252 G HA3 0.624 4.584 3.960 -0.000 0.000 0.290 252 G C -2.300 172.676 174.900 0.127 0.000 1.432 252 G CA -0.888 44.073 45.100 -0.233 0.000 0.807 252 G HN 0.546 nan 8.290 nan 0.000 0.485 253 L N 1.070 122.454 121.223 0.267 0.000 2.287 253 L HA 0.669 5.009 4.340 -0.000 0.000 0.287 253 L C 0.627 177.761 176.870 0.439 0.000 1.022 253 L CA -0.823 54.201 54.840 0.306 0.000 0.814 253 L CB 1.701 43.783 42.059 0.039 0.000 1.217 253 L HN 0.687 nan 8.230 nan 0.000 0.420 254 A N 5.142 128.159 122.820 0.330 0.000 2.306 254 A HA 0.717 5.037 4.320 -0.000 0.000 0.314 254 A C -0.368 177.383 177.584 0.277 0.000 1.164 254 A CA -0.465 51.615 52.037 0.072 0.000 0.822 254 A CB 0.513 19.360 19.000 -0.255 0.000 1.130 254 A HN 0.671 nan 8.150 nan 0.000 0.496 255 I N 1.621 122.287 120.570 0.160 0.000 2.353 255 I HA 0.155 4.325 4.170 -0.000 0.000 0.293 255 I C -0.657 175.565 176.117 0.176 0.000 0.992 255 I CA -0.412 60.964 61.300 0.126 0.000 1.268 255 I CB 1.070 39.100 38.000 0.052 0.000 1.387 255 I HN 0.647 nan 8.210 nan 0.000 0.478 256 W N 4.768 125.985 121.300 -0.139 0.000 2.529 256 W HA 0.299 4.959 4.660 -0.000 0.000 0.319 256 W C 0.551 177.005 176.519 -0.108 0.000 1.362 256 W CA -0.753 56.521 57.345 -0.119 0.000 1.348 256 W CB -0.682 28.711 29.460 -0.112 0.000 1.403 256 W HN 0.614 nan 8.180 nan 0.000 0.519 263 T N 3.587 117.940 114.554 -0.334 0.000 2.788 263 T HA 0.389 4.739 4.350 -0.000 0.000 0.296 263 T C -0.658 173.926 174.700 -0.193 0.000 1.009 263 T CA -0.354 61.631 62.100 -0.193 0.000 0.949 263 T CB 0.143 68.978 68.868 -0.055 0.000 0.946 263 T HN 0.343 nan 8.240 nan 0.000 0.453 264 W N 2.690 124.011 121.300 0.034 0.000 2.218 264 W HA 0.469 5.129 4.660 -0.000 0.000 0.326 264 W C 0.368 176.905 176.519 0.029 0.000 1.276 264 W CA -1.078 56.276 57.345 0.015 0.000 1.210 264 W CB 0.502 29.938 29.460 -0.040 0.000 1.143 264 W HN 0.400 nan 8.180 nan 0.000 0.563 265 L N 4.301 125.722 121.223 0.331 0.000 2.418 265 L HA 0.099 4.439 4.340 -0.000 0.000 0.274 265 L C 0.200 177.145 176.870 0.124 0.000 1.135 265 L CA 0.218 55.170 54.840 0.187 0.000 0.870 265 L CB -0.025 42.106 42.059 0.120 0.000 1.154 265 L HN 0.268 nan 8.230 nan 0.000 0.462 266 D N 2.996 123.446 120.400 0.085 0.000 2.358 266 D HA 0.008 4.648 4.640 -0.000 0.000 0.258 266 D C 0.757 177.066 176.300 0.016 0.000 1.223 266 D CA 0.297 54.325 54.000 0.046 0.000 0.886 266 D CB 1.403 42.231 40.800 0.046 0.000 1.120 266 D HN 0.746 nan 8.370 nan 0.000 0.482 267 S N 2.710 118.410 115.700 0.000 0.000 2.419 267 S HA -0.147 4.323 4.470 -0.000 0.000 0.233 267 S C 1.749 176.350 174.600 0.003 0.000 1.016 267 S CA 1.110 59.306 58.200 -0.006 0.000 0.974 267 S CB 0.156 63.347 63.200 -0.015 0.000 0.786 267 S HN 0.674 nan 8.310 nan 0.000 0.492 268 A N 0.571 123.395 122.820 0.007 0.000 2.072 268 A HA 0.148 4.468 4.320 -0.000 0.000 0.216 268 A C 0.926 178.521 177.584 0.019 0.000 1.156 268 A CA 0.617 52.661 52.037 0.012 0.000 0.701 268 A CB 0.120 19.126 19.000 0.011 0.000 0.816 268 A HN 0.350 nan 8.150 nan 0.000 0.458 269 K N 0.516 120.928 120.400 0.020 0.000 2.166 269 K HA 0.394 4.714 4.320 -0.000 0.000 0.245 269 K C -0.651 175.961 176.600 0.020 0.000 0.967 269 K CA -0.607 55.694 56.287 0.023 0.000 0.863 269 K CB 1.314 33.829 32.500 0.025 0.000 1.107 269 K HN 0.265 nan 8.250 nan 0.000 0.436 270 E N 1.468 121.687 120.200 0.031 0.000 2.465 270 E HA -0.096 4.254 4.350 -0.000 0.000 0.260 270 E C 0.765 177.345 176.600 -0.033 0.000 0.980 270 E CA 0.114 56.537 56.400 0.039 0.000 0.927 270 E CB 0.415 30.166 29.700 0.086 0.000 0.934 270 E HN 0.438 nan 8.360 nan 0.000 0.459 271 I N 3.385 123.904 120.570 -0.085 0.000 2.315 271 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 271 I C 2.470 178.270 176.117 -0.529 0.000 1.117 271 I CA 1.023 62.153 61.300 -0.282 0.000 1.404 271 I CB -0.291 37.511 38.000 -0.329 0.000 1.071 271 I HN 0.547 nan 8.210 nan 0.000 0.419 272 K N 1.705 121.863 120.400 -0.403 0.000 2.160 272 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 272 K C 1.906 178.431 176.600 -0.125 0.000 1.047 272 K CA 1.474 57.626 56.287 -0.224 0.000 0.930 272 K CB 0.041 32.638 32.500 0.160 0.000 0.720 272 K HN 0.262 nan 8.250 nan 0.000 0.450 273 K N -0.075 120.280 120.400 -0.076 0.000 2.432 273 K HA -0.089 4.231 4.320 -0.000 0.000 0.196 273 K C 1.560 178.126 176.600 -0.057 0.000 1.038 273 K CA 0.911 57.180 56.287 -0.030 0.000 0.986 273 K CB 0.218 32.722 32.500 0.007 0.000 0.782 273 K HN 0.369 nan 8.250 nan 0.000 0.485 274 Q N 0.150 119.876 119.800 -0.123 0.000 2.280 274 Q HA 0.072 4.412 4.340 -0.000 0.000 0.228 274 Q C 0.148 176.068 176.000 -0.133 0.000 0.857 274 Q CA -0.028 55.721 55.803 -0.091 0.000 0.939 274 Q CB 1.310 30.012 28.738 -0.059 0.000 1.114 274 Q HN 0.068 nan 8.270 nan 0.000 0.514 275 V N -3.212 116.547 119.914 -0.258 0.000 2.876 275 V HA 0.941 5.061 4.120 -0.000 0.000 0.312 275 V C -0.541 175.432 176.094 -0.200 0.000 1.085 275 V CA -1.015 61.098 62.300 -0.312 0.000 0.945 275 V CB 1.383 32.841 31.823 -0.608 0.000 1.017 275 V HN 0.115 nan 8.190 nan 0.000 0.428 276 R N 1.085 121.532 120.500 -0.089 0.000 2.828 276 R HA 1.004 5.344 4.340 -0.000 0.000 0.264 276 R C 0.674 177.018 176.300 0.073 0.000 1.022 276 R CA 0.040 56.153 56.100 0.022 0.000 1.021 276 R CB 0.798 31.107 30.300 0.015 0.000 1.163 276 R HN 2.974 nan 8.270 nan 0.000 0.494 277 G N -1.049 107.818 108.800 0.112 0.000 2.730 277 G HA2 0.211 4.171 3.960 -0.000 0.000 0.686 277 G HA3 0.211 4.171 3.960 -0.000 0.000 0.686 277 G C -0.899 174.076 174.900 0.125 0.000 1.343 277 G CA -0.264 44.887 45.100 0.085 0.000 0.826 277 G HN 1.619 nan 8.290 nan 0.000 0.582 278 V N 3.143 123.061 119.914 0.006 0.000 2.569 278 V HA 0.659 4.779 4.120 -0.000 0.000 0.301 278 V C -0.969 175.048 176.094 -0.127 0.000 1.044 278 V CA -0.489 61.752 62.300 -0.098 0.000 0.874 278 V CB 1.635 33.411 31.823 -0.079 0.000 1.002 278 V HN 1.054 nan 8.190 nan 0.000 0.424 279 P HA 0.329 nan 4.420 nan 0.000 0.279 279 P C -1.279 175.891 177.300 -0.217 0.000 1.282 279 P CA -0.595 62.287 63.100 -0.364 0.000 0.788 279 P CB 0.877 32.192 31.700 -0.642 0.000 1.139 280 W N 1.004 122.108 121.300 -0.327 0.000 2.332 280 W HA 0.273 4.933 4.660 0.000 0.000 0.306 280 W C 0.050 176.137 176.519 -0.720 0.000 1.149 280 W CA -0.386 56.696 57.345 -0.438 0.000 1.271 280 W CB -0.302 29.073 29.460 -0.141 0.000 1.243 280 W HN 0.216 nan 8.180 nan 0.000 0.459 281 N N 3.537 121.703 118.700 -0.891 0.000 2.399 281 N HA 0.553 5.293 4.740 -0.000 0.000 0.295 281 N C -1.158 173.448 175.510 -1.506 0.000 1.048 281 N CA -0.301 52.036 53.050 -1.187 0.000 0.886 281 N CB 1.525 38.996 38.487 -1.693 0.000 1.185 281 N HN 0.055 nan 8.380 nan 0.000 0.487 282 F N -0.918 118.788 119.950 -0.405 0.000 2.631 282 F HA 0.369 4.896 4.527 -0.000 0.000 0.308 282 F C 0.455 176.480 175.800 0.376 0.000 1.097 282 F CA -0.998 57.007 58.000 0.009 0.000 0.952 282 F CB 1.675 40.727 39.000 0.087 0.000 1.307 282 F HN 0.188 nan 8.300 nan 0.000 0.450 283 T N -1.069 113.890 114.554 0.675 0.000 2.824 283 T HA 0.574 4.924 4.350 -0.000 0.000 0.280 283 T C -0.998 173.948 174.700 0.410 0.000 0.995 283 T CA -0.509 61.884 62.100 0.488 0.000 1.009 283 T CB 1.293 70.347 68.868 0.311 0.000 0.955 283 T HN 0.432 nan 8.240 nan 0.000 0.452 284 F N 3.110 123.190 119.950 0.218 0.000 2.424 284 F HA 0.561 5.088 4.527 0.000 0.000 0.356 284 F C -0.177 175.736 175.800 0.187 0.000 1.110 284 F CA -0.542 57.557 58.000 0.166 0.000 1.161 284 F CB 0.259 39.291 39.000 0.053 0.000 1.115 284 F HN 0.755 nan 8.300 nan 0.000 0.507 285 N N 2.883 121.377 118.700 -0.343 0.000 2.357 285 N HA 0.479 5.219 4.740 -0.000 0.000 0.284 285 N C -1.621 173.729 175.510 -0.268 0.000 1.236 285 N CA -0.947 52.021 53.050 -0.136 0.000 0.774 285 N CB 2.125 40.709 38.487 0.161 0.000 1.534 285 N HN 0.243 nan 8.380 nan 0.000 0.478 286 V N 1.811 121.573 119.914 -0.253 0.000 2.521 286 V HA 0.025 4.145 4.120 -0.000 0.000 0.286 286 V C 1.297 177.115 176.094 -0.459 0.000 1.034 286 V CA 0.589 62.524 62.300 -0.609 0.000 1.045 286 V CB 1.009 32.256 31.823 -0.959 0.000 0.974 286 V HN 0.755 nan 8.190 nan 0.000 0.480 287 K N 3.960 123.911 120.400 -0.748 0.000 2.172 287 K HA 0.189 4.509 4.320 -0.000 0.000 0.203 287 K C 0.007 176.090 176.600 -0.862 0.000 1.040 287 K CA 0.447 56.093 56.287 -1.070 0.000 0.974 287 K CB 0.267 31.623 32.500 -1.908 0.000 0.857 287 K HN 0.477 nan 8.250 nan 0.000 0.464 288 F N 1.527 121.176 119.950 -0.502 0.000 2.332 288 F HA 0.294 4.821 4.527 -0.000 0.000 0.368 288 F C -0.835 175.050 175.800 0.143 0.000 1.110 288 F CA -1.014 56.850 58.000 -0.227 0.000 1.087 288 F CB 0.589 39.001 39.000 -0.981 0.000 1.235 288 F HN -0.078 nan 8.300 nan 0.000 0.470 289 Y N 4.473 124.950 120.300 0.295 0.000 2.436 289 Y HA 0.268 4.818 4.550 0.000 0.000 0.343 289 Y C -1.962 174.181 175.900 0.404 0.000 1.008 289 Y CA -3.007 55.168 58.100 0.125 0.000 1.241 289 Y CB 0.031 38.313 38.460 -0.297 0.000 1.153 289 Y HN 0.337 nan 8.280 nan 0.000 0.521 290 P HA 0.091 nan 4.420 nan 0.000 0.271 290 P C -2.234 175.358 177.300 0.486 0.000 1.220 290 P CA -1.612 61.797 63.100 0.514 0.000 0.768 290 P CB 1.225 33.025 31.700 0.167 0.000 0.848 291 P HA -0.086 nan 4.420 nan 0.000 0.219 291 P C 0.010 177.399 177.300 0.148 0.000 1.146 291 P CA 1.670 64.928 63.100 0.263 0.000 0.808 291 P CB 0.239 32.059 31.700 0.201 0.000 0.779 292 D N -2.124 118.372 120.400 0.159 0.000 2.513 292 D HA 0.160 4.800 4.640 -0.000 0.000 0.295 292 D C -1.969 174.375 176.300 0.074 0.000 1.202 292 D CA -1.390 52.661 54.000 0.086 0.000 0.849 292 D CB 0.998 41.847 40.800 0.081 0.000 1.116 292 D HN 0.029 nan 8.370 nan 0.000 0.502 293 P HA -0.134 nan 4.420 nan 0.000 0.219 293 P C 1.373 178.687 177.300 0.022 0.000 1.146 293 P CA 0.777 63.903 63.100 0.044 0.000 0.808 293 P CB 0.414 32.162 31.700 0.080 0.000 0.779 294 A N -0.650 122.181 122.820 0.018 0.000 2.024 294 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 294 A C 1.998 179.592 177.584 0.017 0.000 1.164 294 A CA 1.618 53.660 52.037 0.010 0.000 0.643 294 A CB -1.015 17.984 19.000 -0.001 0.000 0.806 294 A HN 0.156 nan 8.150 nan 0.000 0.451 295 Q N -0.662 119.155 119.800 0.027 0.000 2.360 295 Q HA 0.355 4.695 4.340 -0.000 0.000 0.202 295 Q C 0.134 176.159 176.000 0.042 0.000 0.915 295 Q CA -0.067 55.758 55.803 0.037 0.000 0.943 295 Q CB -0.128 28.639 28.738 0.048 0.000 1.064 295 Q HN 0.656 nan 8.270 nan 0.000 0.511 296 L N 0.024 121.259 121.223 0.020 0.000 2.499 296 L HA -0.043 4.297 4.340 -0.000 0.000 0.281 296 L C 1.302 178.200 176.870 0.047 0.000 1.234 296 L CA 0.313 55.163 54.840 0.017 0.000 0.839 296 L CB 0.451 42.486 42.059 -0.040 0.000 1.104 296 L HN 0.117 nan 8.230 nan 0.000 0.500 297 T N -0.125 114.472 114.554 0.073 0.000 2.942 297 T HA 0.001 4.351 4.350 -0.000 0.000 0.265 297 T C 0.321 175.053 174.700 0.053 0.000 1.062 297 T CA 0.948 63.086 62.100 0.064 0.000 1.139 297 T CB -0.051 68.864 68.868 0.077 0.000 0.883 297 T HN 0.509 nan 8.240 nan 0.000 0.468 298 E N 0.849 121.087 120.200 0.064 0.000 2.222 298 E HA 0.215 4.565 4.350 -0.000 0.000 0.267 298 E C -0.274 176.351 176.600 0.042 0.000 0.884 298 E CA -0.612 55.818 56.400 0.050 0.000 0.764 298 E CB 1.774 31.513 29.700 0.065 0.000 1.169 298 E HN -0.048 nan 8.360 nan 0.000 0.413 299 D N 1.825 122.234 120.400 0.016 0.000 2.158 299 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 299 D C 1.594 177.894 176.300 -0.001 0.000 0.995 299 D CA 1.069 55.071 54.000 0.002 0.000 0.846 299 D CB 0.113 40.899 40.800 -0.023 0.000 0.941 299 D HN 0.474 nan 8.370 nan 0.000 0.456 300 I N 0.819 121.378 120.570 -0.020 0.000 2.286 300 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 300 I C 1.722 177.824 176.117 -0.024 0.000 1.115 300 I CA 1.145 62.396 61.300 -0.082 0.000 1.392 300 I CB -0.029 37.919 38.000 -0.086 0.000 1.065 300 I HN -0.018 nan 8.210 nan 0.000 0.418 301 T N 0.570 115.203 114.554 0.132 0.000 2.720 301 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 301 T C 1.946 176.788 174.700 0.236 0.000 1.037 301 T CA 1.327 63.597 62.100 0.284 0.000 1.144 301 T CB -0.313 68.710 68.868 0.259 0.000 0.864 301 T HN 0.400 nan 8.240 nan 0.000 0.444 302 R N -0.376 120.194 120.500 0.118 0.000 2.092 302 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 302 R C 2.328 178.668 176.300 0.067 0.000 1.119 302 R CA 1.175 57.326 56.100 0.086 0.000 0.970 302 R CB -0.472 29.859 30.300 0.053 0.000 0.864 302 R HN 0.472 nan 8.270 nan 0.000 0.440 303 Y N 0.661 120.895 120.300 -0.110 0.000 2.097 303 Y HA -0.324 4.226 4.550 0.000 0.000 0.282 303 Y C 1.751 177.578 175.900 -0.122 0.000 1.152 303 Y CA 1.524 59.505 58.100 -0.198 0.000 1.136 303 Y CB -0.569 37.679 38.460 -0.353 0.000 0.975 303 Y HN -0.017 nan 8.280 nan 0.000 0.498 304 Y N -0.486 119.783 120.300 -0.052 0.000 2.224 304 Y HA -0.196 4.353 4.550 -0.000 0.000 0.289 304 Y C 2.368 178.287 175.900 0.032 0.000 1.146 304 Y CA 1.336 59.394 58.100 -0.070 0.000 1.182 304 Y CB -1.157 37.375 38.460 0.119 0.000 0.983 304 Y HN 0.305 nan 8.280 nan 0.000 0.524 305 L N -0.726 120.632 121.223 0.225 0.000 2.056 305 L HA -0.174 4.165 4.340 -0.000 0.000 0.207 305 L C 2.191 179.097 176.870 0.060 0.000 1.078 305 L CA 1.549 56.459 54.840 0.116 0.000 0.749 305 L CB -1.046 41.071 42.059 0.097 0.000 0.901 305 L HN 0.272 nan 8.230 nan 0.000 0.433 306 C N -0.572 118.701 119.300 -0.045 0.000 2.413 306 C HA -0.162 4.298 4.460 -0.000 0.000 0.276 306 C C 2.758 177.612 174.990 -0.226 0.000 1.248 306 C CA 0.942 59.813 59.018 -0.245 0.000 1.742 306 C CB -1.118 26.350 27.740 -0.454 0.000 2.017 306 C HN 0.586 nan 8.230 nan 0.000 0.481 307 L N 0.475 121.562 121.223 -0.227 0.000 2.042 307 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 307 L C 2.756 179.625 176.870 -0.002 0.000 1.076 307 L CA 1.833 56.586 54.840 -0.144 0.000 0.749 307 L CB -0.860 41.088 42.059 -0.184 0.000 0.893 307 L HN 0.354 nan 8.230 nan 0.000 0.432 308 Q N 0.701 120.528 119.800 0.046 0.000 2.061 308 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 308 Q C 2.149 178.237 176.000 0.147 0.000 0.984 308 Q CA 1.816 57.671 55.803 0.087 0.000 0.846 308 Q CB -0.378 28.375 28.738 0.025 0.000 0.902 308 Q HN 0.450 nan 8.270 nan 0.000 0.421 309 L N -0.270 121.074 121.223 0.201 0.000 2.046 309 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 309 L C 2.602 179.644 176.870 0.287 0.000 1.077 309 L CA 1.523 56.556 54.840 0.323 0.000 0.747 309 L CB -0.378 42.002 42.059 0.534 0.000 0.896 309 L HN 0.192 nan 8.230 nan 0.000 0.432 310 R N -0.380 120.242 120.500 0.202 0.000 2.091 310 R HA -0.216 4.124 4.340 -0.000 0.000 0.238 310 R C 2.352 178.726 176.300 0.123 0.000 1.136 310 R CA 1.554 57.753 56.100 0.164 0.000 0.959 310 R CB -0.345 29.992 30.300 0.062 0.000 0.856 310 R HN 0.472 nan 8.270 nan 0.000 0.437 311 Q N 0.200 120.059 119.800 0.099 0.000 2.084 311 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 311 Q C 1.559 177.601 176.000 0.071 0.000 0.978 311 Q CA 1.397 57.244 55.803 0.074 0.000 0.844 311 Q CB 0.008 28.785 28.738 0.065 0.000 0.898 311 Q HN 0.333 nan 8.270 nan 0.000 0.426 312 D N 0.567 121.027 120.400 0.100 0.000 2.123 312 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 312 D C 1.829 178.165 176.300 0.060 0.000 0.992 312 D CA 1.019 55.066 54.000 0.078 0.000 0.833 312 D CB -0.177 40.690 40.800 0.112 0.000 0.954 312 D HN 0.259 nan 8.370 nan 0.000 0.455 313 I N 0.312 120.938 120.570 0.094 0.000 2.142 313 I HA -0.220 3.950 4.170 -0.000 0.000 0.240 313 I C 2.433 178.578 176.117 0.047 0.000 1.078 313 I CA 0.662 62.007 61.300 0.074 0.000 1.343 313 I CB -0.153 37.914 38.000 0.112 0.000 1.046 313 I HN -0.120 nan 8.210 nan 0.000 0.405 314 V N 0.964 120.910 119.914 0.053 0.000 2.515 314 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 314 V C 2.513 178.613 176.094 0.011 0.000 1.058 314 V CA 1.765 64.086 62.300 0.034 0.000 1.064 314 V CB -0.822 31.024 31.823 0.039 0.000 0.675 314 V HN 0.499 nan 8.190 nan 0.000 0.461 315 A N -0.538 122.286 122.820 0.006 0.000 2.168 315 A HA 0.265 4.585 4.320 -0.000 0.000 0.215 315 A C 2.093 179.662 177.584 -0.026 0.000 1.152 315 A CA 1.251 53.278 52.037 -0.017 0.000 0.716 315 A CB -0.618 18.367 19.000 -0.024 0.000 0.794 315 A HN 1.201 nan 8.150 nan 0.000 0.465 316 G N -1.430 107.359 108.800 -0.018 0.000 2.176 316 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.253 316 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.253 316 G C 0.938 175.811 174.900 -0.045 0.000 0.979 316 G CA 0.494 45.577 45.100 -0.029 0.000 0.641 316 G HN 0.406 nan 8.290 nan 0.000 0.530 317 R N -0.928 119.546 120.500 -0.043 0.000 2.276 317 R HA 0.291 4.631 4.340 -0.000 0.000 0.196 317 R C 0.822 177.085 176.300 -0.063 0.000 0.961 317 R CA 0.342 56.403 56.100 -0.066 0.000 1.024 317 R CB -0.160 30.101 30.300 -0.065 0.000 0.940 317 R HN 0.554 nan 8.270 nan 0.000 0.480 318 L N 2.950 124.156 121.223 -0.029 0.000 2.495 318 L HA 0.388 4.728 4.340 -0.000 0.000 0.248 318 L C -2.511 174.351 176.870 -0.014 0.000 1.229 318 L CA -2.435 52.397 54.840 -0.014 0.000 0.942 318 L CB 1.234 43.313 42.059 0.033 0.000 1.242 318 L HN -0.151 nan 8.230 nan 0.000 0.484 319 P HA 0.253 nan 4.420 nan 0.000 0.271 319 P C -0.825 176.464 177.300 -0.019 0.000 1.216 319 P CA -0.073 63.011 63.100 -0.027 0.000 0.776 319 P CB 1.175 32.850 31.700 -0.042 0.000 0.881 320 C N 0.972 120.265 119.300 -0.012 0.000 3.090 320 C HA 0.505 4.965 4.460 -0.000 0.000 0.305 320 C C 0.681 175.676 174.990 0.008 0.000 1.292 320 C CA -0.377 58.634 59.018 -0.012 0.000 1.482 320 C CB 1.807 29.530 27.740 -0.028 0.000 1.897 320 C HN 0.717 nan 8.230 nan 0.000 0.469 321 S N 0.455 116.165 115.700 0.017 0.000 2.600 321 S HA 0.297 4.767 4.470 -0.000 0.000 0.265 321 S C 0.716 175.369 174.600 0.088 0.000 1.325 321 S CA -0.128 58.107 58.200 0.058 0.000 1.002 321 S CB 0.151 63.384 63.200 0.055 0.000 0.921 321 S HN 0.750 nan 8.310 nan 0.000 0.554 322 F N 1.948 121.886 119.950 -0.019 0.000 2.091 322 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 322 F C 2.512 178.299 175.800 -0.022 0.000 1.103 322 F CA 2.091 60.080 58.000 -0.020 0.000 1.228 322 F CB -1.087 37.901 39.000 -0.020 0.000 0.984 322 F HN 0.774 nan 8.300 nan 0.000 0.477 323 A N -0.438 122.494 122.820 0.187 0.000 1.873 323 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 323 A C 2.203 179.750 177.584 -0.062 0.000 1.193 323 A CA 2.678 54.750 52.037 0.058 0.000 0.629 323 A CB -1.538 17.517 19.000 0.093 0.000 0.826 323 A HN 0.478 nan 8.150 nan 0.000 0.447 324 T N 0.143 114.671 114.554 -0.043 0.000 2.777 324 T HA -0.036 4.313 4.350 -0.000 0.000 0.266 324 T C 1.830 176.464 174.700 -0.109 0.000 1.040 324 T CA 1.321 63.382 62.100 -0.065 0.000 1.141 324 T CB -0.348 68.491 68.868 -0.048 0.000 0.868 324 T HN 0.344 nan 8.240 nan 0.000 0.444 325 L N 0.672 121.815 121.223 -0.134 0.000 2.046 325 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 325 L C 2.968 179.714 176.870 -0.207 0.000 1.077 325 L CA 1.308 56.055 54.840 -0.154 0.000 0.747 325 L CB -0.553 41.403 42.059 -0.171 0.000 0.896 325 L HN 0.258 nan 8.230 nan 0.000 0.432 326 A N -0.540 122.079 122.820 -0.335 0.000 1.930 326 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 326 A C 2.140 179.606 177.584 -0.196 0.000 1.175 326 A CA 1.319 53.160 52.037 -0.326 0.000 0.627 326 A CB -0.518 18.198 19.000 -0.473 0.000 0.815 326 A HN 0.318 nan 8.150 nan 0.000 0.443 327 L N -0.115 121.017 121.223 -0.153 0.000 2.005 327 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 327 L C 2.302 179.121 176.870 -0.086 0.000 1.072 327 L CA 1.670 56.434 54.840 -0.127 0.000 0.744 327 L CB -0.561 41.474 42.059 -0.041 0.000 0.895 327 L HN 0.395 nan 8.230 nan 0.000 0.433 328 L N -0.651 120.552 121.223 -0.033 0.000 2.042 328 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 328 L C 2.515 179.505 176.870 0.200 0.000 1.076 328 L CA 1.381 56.235 54.840 0.023 0.000 0.749 328 L CB -1.464 40.457 42.059 -0.229 0.000 0.893 328 L HN 0.488 nan 8.230 nan 0.000 0.432 329 G N -0.310 108.520 108.800 0.050 0.000 2.422 329 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 329 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 329 G C 1.803 176.687 174.900 -0.026 0.000 1.146 329 G CA 1.017 46.130 45.100 0.021 0.000 0.769 329 G HN 0.516 nan 8.290 nan 0.000 0.547 330 S N -0.138 115.521 115.700 -0.069 0.000 2.383 330 S HA -0.113 4.356 4.470 -0.000 0.000 0.227 330 S C 2.147 176.781 174.600 0.057 0.000 1.026 330 S CA 1.248 59.415 58.200 -0.055 0.000 0.981 330 S CB -0.574 62.564 63.200 -0.102 0.000 0.818 330 S HN 0.370 nan 8.310 nan 0.000 0.472 331 Y N 2.515 122.934 120.300 0.199 0.000 2.314 331 Y HA 0.088 4.638 4.550 -0.000 0.000 0.293 331 Y C 3.023 178.968 175.900 0.075 0.000 1.129 331 Y CA 0.785 58.975 58.100 0.149 0.000 1.201 331 Y CB -1.340 37.239 38.460 0.198 0.000 0.999 331 Y HN 0.270 nan 8.280 nan 0.000 0.541 332 T N 0.534 115.210 114.554 0.203 0.000 2.708 332 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 332 T C 1.933 176.517 174.700 -0.194 0.000 1.037 332 T CA 1.420 63.510 62.100 -0.017 0.000 1.146 332 T CB -0.284 68.584 68.868 -0.001 0.000 0.865 332 T HN 0.084 nan 8.240 nan 0.000 0.435 333 I N 1.352 121.749 120.570 -0.289 0.000 2.226 333 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 333 I C 2.593 178.481 176.117 -0.382 0.000 1.100 333 I CA 1.378 62.352 61.300 -0.544 0.000 1.374 333 I CB -1.348 36.272 38.000 -0.634 0.000 1.057 333 I HN 0.245 nan 8.210 nan 0.000 0.413 334 Q N 0.635 120.370 119.800 -0.109 0.000 2.124 334 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 334 Q C 2.483 178.526 176.000 0.071 0.000 0.977 334 Q CA 2.242 58.126 55.803 0.136 0.000 0.850 334 Q CB -0.361 28.575 28.738 0.329 0.000 0.901 334 Q HN 0.337 nan 8.270 nan 0.000 0.429 335 S N -0.764 114.954 115.700 0.029 0.000 2.383 335 S HA -0.105 4.365 4.470 -0.000 0.000 0.227 335 S C 1.549 176.153 174.600 0.006 0.000 1.026 335 S CA 1.168 59.380 58.200 0.020 0.000 0.981 335 S CB -0.144 63.064 63.200 0.013 0.000 0.818 335 S HN 0.422 nan 8.310 nan 0.000 0.472 336 E N 0.336 120.509 120.200 -0.045 0.000 2.190 336 E HA 0.136 4.486 4.350 -0.000 0.000 0.191 336 E C 1.702 178.329 176.600 0.045 0.000 0.978 336 E CA 0.636 57.041 56.400 0.007 0.000 0.839 336 E CB 0.029 29.706 29.700 -0.038 0.000 0.787 336 E HN 0.504 nan 8.360 nan 0.000 0.473 337 L N -0.985 120.232 121.223 -0.009 0.000 2.749 337 L HA 0.261 4.601 4.340 -0.000 0.000 0.242 337 L C 1.176 178.139 176.870 0.155 0.000 1.103 337 L CA 0.249 55.130 54.840 0.069 0.000 0.906 337 L CB 0.329 42.312 42.059 -0.128 0.000 1.228 337 L HN 0.099 nan 8.230 nan 0.000 0.517 338 G N 1.015 109.901 108.800 0.144 0.000 2.598 338 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 338 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 338 G C -0.694 174.405 174.900 0.331 0.000 1.302 338 G CA -0.401 44.817 45.100 0.196 0.000 0.903 338 G HN 0.198 nan 8.290 nan 0.000 0.575 339 D N -0.270 120.272 120.400 0.237 0.000 2.423 339 D HA 0.381 5.021 4.640 -0.000 0.000 0.238 339 D C 0.620 177.027 176.300 0.179 0.000 1.142 339 D CA 0.168 54.271 54.000 0.171 0.000 0.884 339 D CB 0.242 41.097 40.800 0.093 0.000 1.199 339 D HN 0.562 nan 8.370 nan 0.000 0.438 340 Y N 1.666 121.830 120.300 -0.227 0.000 2.717 340 Y HA 0.108 4.658 4.550 0.000 0.000 0.330 340 Y C -0.160 175.762 175.900 0.036 0.000 1.217 340 Y CA 0.344 58.384 58.100 -0.100 0.000 1.506 340 Y CB 0.472 38.730 38.460 -0.337 0.000 1.268 340 Y HN 0.162 nan 8.280 nan 0.000 0.561 341 D N 8.538 128.536 120.400 -0.670 0.000 2.575 341 D HA 0.274 4.914 4.640 -0.000 0.000 0.250 341 D C -2.218 173.485 176.300 -0.995 0.000 1.279 341 D CA -2.299 51.263 54.000 -0.730 0.000 0.925 341 D CB 1.915 42.391 40.800 -0.541 0.000 1.261 341 D HN 0.295 nan 8.370 nan 0.000 0.567 342 P HA -0.115 nan 4.420 nan 0.000 0.222 342 P C 0.836 177.977 177.300 -0.266 0.000 1.147 342 P CA 0.860 63.692 63.100 -0.447 0.000 0.790 342 P CB 0.594 32.219 31.700 -0.126 0.000 0.780 343 E N -0.208 119.823 120.200 -0.281 0.000 2.106 343 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 343 E C 2.026 178.489 176.600 -0.227 0.000 0.984 343 E CA 0.994 57.273 56.400 -0.202 0.000 0.806 343 E CB -0.265 29.328 29.700 -0.179 0.000 0.750 343 E HN 0.359 nan 8.360 nan 0.000 0.458 344 L N -0.667 120.318 121.223 -0.396 0.000 2.425 344 L HA 0.113 4.453 4.340 -0.000 0.000 0.215 344 L C 0.461 177.149 176.870 -0.303 0.000 1.065 344 L CA 0.140 54.745 54.840 -0.392 0.000 0.842 344 L CB 0.067 41.785 42.059 -0.569 0.000 1.033 344 L HN 0.031 nan 8.230 nan 0.000 0.474 345 H N 0.492 119.434 119.070 -0.213 0.000 2.685 345 H HA 0.398 4.954 4.556 0.000 0.000 0.286 345 H C 0.537 175.867 175.328 0.004 0.000 1.102 345 H CA -0.536 55.386 56.048 -0.210 0.000 1.254 345 H CB 0.998 30.366 29.762 -0.658 0.000 1.397 345 H HN 0.097 nan 8.280 nan 0.000 0.473 346 G N 0.894 109.846 108.800 0.253 0.000 2.563 346 G HA2 0.093 4.053 3.960 -0.000 0.000 0.283 346 G HA3 0.093 4.053 3.960 -0.000 0.000 0.283 346 G C 1.265 176.366 174.900 0.335 0.000 1.309 346 G CA -0.300 44.940 45.100 0.232 0.000 1.022 346 G HN 0.551 nan 8.290 nan 0.000 0.501 347 V N -0.384 119.667 119.914 0.229 0.000 2.277 347 V HA -0.188 3.932 4.120 -0.000 0.000 0.255 347 V C 1.258 177.468 176.094 0.192 0.000 1.074 347 V CA 2.843 65.262 62.300 0.197 0.000 1.058 347 V CB -0.296 31.599 31.823 0.120 0.000 0.656 347 V HN 0.665 nan 8.190 nan 0.000 0.449 348 D N -1.611 118.896 120.400 0.178 0.000 2.525 348 D HA 0.100 4.740 4.640 -0.000 0.000 0.229 348 D C 1.268 177.652 176.300 0.140 0.000 1.202 348 D CA 0.396 54.464 54.000 0.113 0.000 0.828 348 D CB 0.064 40.911 40.800 0.078 0.000 1.008 348 D HN 0.847 nan 8.370 nan 0.000 0.493 349 Y N -0.607 119.783 120.300 0.150 0.000 2.274 349 Y HA -0.185 4.365 4.550 0.000 0.000 0.290 349 Y C 1.750 177.777 175.900 0.211 0.000 1.145 349 Y CA 0.802 59.016 58.100 0.191 0.000 1.203 349 Y CB -0.594 38.013 38.460 0.244 0.000 0.984 349 Y HN -0.155 nan 8.280 nan 0.000 0.533 350 V N -0.055 119.626 119.914 -0.387 0.000 2.591 350 V HA -0.191 3.929 4.120 -0.000 0.000 0.249 350 V C 2.353 178.471 176.094 0.040 0.000 1.053 350 V CA 1.765 63.918 62.300 -0.245 0.000 1.068 350 V CB -0.671 30.895 31.823 -0.430 0.000 0.689 350 V HN 0.484 nan 8.190 nan 0.000 0.462 351 S N 0.144 115.849 115.700 0.008 0.000 2.469 351 S HA -0.184 4.286 4.470 -0.000 0.000 0.238 351 S C 1.566 176.188 174.600 0.037 0.000 0.998 351 S CA 1.125 59.341 58.200 0.028 0.000 0.957 351 S CB -0.363 62.847 63.200 0.017 0.000 0.764 351 S HN 0.612 nan 8.310 nan 0.000 0.514 352 D N 0.121 120.555 120.400 0.057 0.000 2.312 352 D HA 0.072 4.712 4.640 -0.000 0.000 0.211 352 D C -0.087 176.002 176.300 -0.351 0.000 0.964 352 D CA 0.651 54.572 54.000 -0.132 0.000 0.877 352 D CB 0.051 40.746 40.800 -0.175 0.000 0.924 352 D HN 0.338 nan 8.370 nan 0.000 0.515 353 F N 0.460 120.407 119.950 -0.005 0.000 2.492 353 F HA 0.333 4.860 4.527 -0.000 0.000 0.327 353 F C 0.795 176.591 175.800 -0.007 0.000 1.079 353 F CA -1.081 56.918 58.000 -0.003 0.000 0.967 353 F CB 1.481 40.474 39.000 -0.012 0.000 1.169 353 F HN -0.582 nan 8.300 nan 0.000 0.472 354 K N 3.614 124.112 120.400 0.164 0.000 2.267 354 K HA 0.374 4.694 4.320 -0.000 0.000 0.282 354 K C -0.015 176.654 176.600 0.115 0.000 1.078 354 K CA -0.022 56.327 56.287 0.102 0.000 0.903 354 K CB 0.818 33.356 32.500 0.063 0.000 1.111 354 K HN 0.679 nan 8.250 nan 0.000 0.475 355 L N 1.306 122.579 121.223 0.083 0.000 2.817 355 L HA 0.330 4.670 4.340 -0.000 0.000 0.248 355 L C 0.319 177.212 176.870 0.038 0.000 1.133 355 L CA -0.187 54.692 54.840 0.066 0.000 0.935 355 L CB 0.833 42.910 42.059 0.029 0.000 1.266 355 L HN 0.570 nan 8.230 nan 0.000 0.535 356 A N -0.822 122.016 122.820 0.030 0.000 2.612 356 A HA 0.615 4.935 4.320 -0.000 0.000 0.293 356 A C -2.366 175.229 177.584 0.019 0.000 1.075 356 A CA -0.726 51.321 52.037 0.017 0.000 0.680 356 A CB 0.815 19.815 19.000 0.000 0.000 1.279 356 A HN -0.201 nan 8.150 nan 0.000 0.411 357 P HA -0.048 nan 4.420 nan 0.000 0.215 357 P C -0.015 177.290 177.300 0.008 0.000 1.157 357 P CA 1.286 64.391 63.100 0.008 0.000 0.868 357 P CB 0.171 31.872 31.700 0.002 0.000 0.788 358 N N -0.050 118.658 118.700 0.013 0.000 2.746 358 N HA 0.103 4.843 4.740 -0.000 0.000 0.250 358 N C -0.595 174.929 175.510 0.022 0.000 1.146 358 N CA -0.238 52.821 53.050 0.014 0.000 0.828 358 N CB 1.067 39.562 38.487 0.013 0.000 1.158 358 N HN 0.159 nan 8.380 nan 0.000 0.519 359 Q N 1.542 121.353 119.800 0.019 0.000 2.313 359 Q HA 0.147 4.487 4.340 -0.000 0.000 0.266 359 Q C -0.048 175.967 176.000 0.026 0.000 0.989 359 Q CA 0.155 55.970 55.803 0.020 0.000 0.890 359 Q CB 0.649 29.396 28.738 0.015 0.000 1.200 359 Q HN 0.523 nan 8.270 nan 0.000 0.396 360 T N -0.134 114.443 114.554 0.040 0.000 2.930 360 T HA 0.541 4.891 4.350 -0.000 0.000 0.290 360 T C 0.870 175.596 174.700 0.044 0.000 1.052 360 T CA -0.213 61.916 62.100 0.048 0.000 1.017 360 T CB 1.450 70.364 68.868 0.077 0.000 1.137 360 T HN 0.604 nan 8.240 nan 0.000 0.511 361 K N 0.030 120.451 120.400 0.035 0.000 2.152 361 K HA 0.057 4.377 4.320 -0.000 0.000 0.206 361 K C 2.474 179.104 176.600 0.050 0.000 1.048 361 K CA 2.315 58.618 56.287 0.027 0.000 0.933 361 K CB -1.884 30.627 32.500 0.018 0.000 0.721 361 K HN 0.969 nan 8.250 nan 0.000 0.447 362 E N 0.587 120.842 120.200 0.090 0.000 2.072 362 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 362 E C 2.075 178.846 176.600 0.284 0.000 0.985 362 E CA 1.400 57.893 56.400 0.155 0.000 0.801 362 E CB -0.648 29.122 29.700 0.117 0.000 0.750 362 E HN 0.510 nan 8.360 nan 0.000 0.452 363 L N 0.960 122.337 121.223 0.257 0.000 1.994 363 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 363 L C 2.362 179.187 176.870 -0.075 0.000 1.071 363 L CA 2.649 57.495 54.840 0.010 0.000 0.745 363 L CB -0.408 41.614 42.059 -0.062 0.000 0.892 363 L HN 0.453 nan 8.230 nan 0.000 0.431 364 E N -0.444 119.731 120.200 -0.041 0.000 2.130 364 E HA -0.277 4.073 4.350 -0.000 0.000 0.196 364 E C 2.039 178.583 176.600 -0.093 0.000 0.998 364 E CA 1.689 58.037 56.400 -0.086 0.000 0.806 364 E CB -0.162 29.494 29.700 -0.074 0.000 0.738 364 E HN 0.634 nan 8.360 nan 0.000 0.459 365 E N 0.540 120.719 120.200 -0.035 0.000 2.077 365 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 365 E C 2.002 178.581 176.600 -0.036 0.000 0.989 365 E CA 1.015 57.398 56.400 -0.029 0.000 0.800 365 E CB 0.024 29.731 29.700 0.011 0.000 0.746 365 E HN -0.060 nan 8.360 nan 0.000 0.452 366 K N 0.704 121.098 120.400 -0.009 0.000 2.057 366 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 366 K C 1.881 178.415 176.600 -0.110 0.000 1.050 366 K CA 0.761 57.030 56.287 -0.030 0.000 0.935 366 K CB -0.300 32.205 32.500 0.008 0.000 0.715 366 K HN -0.053 nan 8.250 nan 0.000 0.439 367 V N 0.938 120.766 119.914 -0.143 0.000 2.343 367 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 367 V C 2.339 178.359 176.094 -0.124 0.000 1.051 367 V CA 2.006 64.212 62.300 -0.156 0.000 1.036 367 V CB -0.407 31.313 31.823 -0.172 0.000 0.654 367 V HN 0.363 nan 8.190 nan 0.000 0.451 368 M N -0.589 118.936 119.600 -0.125 0.000 2.086 368 M HA -0.231 4.249 4.480 -0.000 0.000 0.261 368 M C 2.329 178.564 176.300 -0.108 0.000 1.067 368 M CA 2.124 57.377 55.300 -0.078 0.000 1.116 368 M CB -0.598 31.935 32.600 -0.112 0.000 1.348 368 M HN 0.409 nan 8.290 nan 0.000 0.407 369 E N 0.872 120.998 120.200 -0.124 0.000 2.097 369 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 369 E C 1.905 178.380 176.600 -0.209 0.000 1.000 369 E CA 1.367 57.682 56.400 -0.143 0.000 0.804 369 E CB -0.066 29.576 29.700 -0.096 0.000 0.740 369 E HN 0.497 nan 8.360 nan 0.000 0.454 370 L N -0.207 120.873 121.223 -0.237 0.000 2.044 370 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 370 L C 2.844 179.255 176.870 -0.766 0.000 1.075 370 L CA 1.350 55.937 54.840 -0.422 0.000 0.747 370 L CB -0.811 41.057 42.059 -0.318 0.000 0.903 370 L HN 0.339 nan 8.230 nan 0.000 0.435 371 H N 1.397 120.149 119.070 -0.531 0.000 2.319 371 H HA -0.215 4.341 4.556 -0.000 0.000 0.297 371 H C 1.932 177.090 175.328 -0.284 0.000 1.097 371 H CA 1.814 57.645 56.048 -0.360 0.000 1.285 371 H CB 0.237 29.968 29.762 -0.051 0.000 1.368 371 H HN 0.260 nan 8.280 nan 0.000 0.495 372 K N 0.437 120.604 120.400 -0.389 0.000 2.362 372 K HA -0.066 4.254 4.320 -0.000 0.000 0.200 372 K C 2.258 178.709 176.600 -0.249 0.000 1.046 372 K CA 1.022 57.101 56.287 -0.347 0.000 0.952 372 K CB 0.085 32.377 32.500 -0.347 0.000 0.753 372 K HN 0.309 nan 8.250 nan 0.000 0.466 373 S N -0.156 115.341 115.700 -0.339 0.000 2.527 373 S HA -0.014 4.456 4.470 -0.000 0.000 0.222 373 S C 0.340 174.895 174.600 -0.076 0.000 0.985 373 S CA -0.234 57.834 58.200 -0.220 0.000 0.921 373 S CB -0.136 62.918 63.200 -0.244 0.000 0.772 373 S HN 0.044 nan 8.310 nan 0.000 0.529 374 Y N 2.495 122.789 120.300 -0.010 0.000 2.299 374 Y HA 0.699 5.249 4.550 -0.000 0.000 0.326 374 Y C 0.988 176.906 175.900 0.029 0.000 1.164 374 Y CA -1.424 56.698 58.100 0.035 0.000 1.234 374 Y CB 0.544 39.058 38.460 0.089 0.000 1.219 374 Y HN 0.089 nan 8.280 nan 0.000 0.497 375 R N -0.255 120.376 120.500 0.219 0.000 2.740 375 R HA 0.342 4.682 4.340 -0.000 0.000 0.273 375 R C -0.449 175.912 176.300 0.101 0.000 0.998 375 R CA -1.122 55.054 56.100 0.126 0.000 0.900 375 R CB 1.694 32.046 30.300 0.086 0.000 1.223 375 R HN 0.666 nan 8.270 nan 0.000 0.466 376 S N 0.858 116.602 115.700 0.074 0.000 3.524 376 S HA -0.211 4.259 4.470 -0.000 0.000 0.377 376 S C -0.095 174.532 174.600 0.044 0.000 0.949 376 S CA 0.888 59.119 58.200 0.051 0.000 1.264 376 S CB -1.002 62.222 63.200 0.040 0.000 0.918 376 S HN 0.604 nan 8.310 nan 0.000 0.517 377 M N 2.442 122.075 119.600 0.054 0.000 2.060 377 M HA 0.226 4.706 4.480 -0.000 0.000 0.275 377 M C 0.427 176.751 176.300 0.039 0.000 0.919 377 M CA -0.344 54.975 55.300 0.033 0.000 0.970 377 M CB 1.250 33.861 32.600 0.018 0.000 1.670 377 M HN 0.463 nan 8.290 nan 0.000 0.440 378 T N 1.976 116.540 114.554 0.017 0.000 2.766 378 T HA 0.368 4.718 4.350 -0.000 0.000 0.295 378 T C -2.221 172.484 174.700 0.010 0.000 1.024 378 T CA -1.040 61.068 62.100 0.013 0.000 1.018 378 T CB 0.258 69.125 68.868 -0.002 0.000 1.002 378 T HN 0.393 nan 8.240 nan 0.000 0.532 379 P HA -0.054 nan 4.420 nan 0.000 0.215 379 P C 1.748 179.040 177.300 -0.014 0.000 1.157 379 P CA 1.710 64.807 63.100 -0.004 0.000 0.868 379 P CB -0.400 31.283 31.700 -0.029 0.000 0.788 380 A N -0.446 122.359 122.820 -0.025 0.000 1.908 380 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 380 A C 2.253 179.817 177.584 -0.033 0.000 1.181 380 A CA 1.742 53.764 52.037 -0.025 0.000 0.627 380 A CB -1.354 17.630 19.000 -0.027 0.000 0.818 380 A HN 0.211 nan 8.150 nan 0.000 0.445 381 Q N -0.797 118.982 119.800 -0.036 0.000 2.079 381 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 381 Q C 2.463 178.401 176.000 -0.104 0.000 0.974 381 Q CA 1.288 57.055 55.803 -0.060 0.000 0.840 381 Q CB -0.383 28.329 28.738 -0.045 0.000 0.898 381 Q HN 0.690 nan 8.270 nan 0.000 0.430 382 A N 1.469 124.248 122.820 -0.068 0.000 1.908 382 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 382 A C 1.579 179.102 177.584 -0.102 0.000 1.181 382 A CA 1.916 53.914 52.037 -0.066 0.000 0.627 382 A CB -0.527 18.515 19.000 0.071 0.000 0.818 382 A HN 0.249 nan 8.150 nan 0.000 0.445 383 D N -0.043 120.333 120.400 -0.040 0.000 2.117 383 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 383 D C 1.876 178.170 176.300 -0.010 0.000 0.987 383 D CA 0.963 54.956 54.000 -0.012 0.000 0.829 383 D CB -0.349 40.446 40.800 -0.008 0.000 0.961 383 D HN 0.450 nan 8.370 nan 0.000 0.460 384 L N 0.644 121.826 121.223 -0.068 0.000 2.083 384 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 384 L C 2.307 179.085 176.870 -0.154 0.000 1.083 384 L CA 0.996 55.788 54.840 -0.079 0.000 0.752 384 L CB -0.132 41.880 42.059 -0.078 0.000 0.899 384 L HN -0.064 nan 8.230 nan 0.000 0.433 385 E N -0.600 119.400 120.200 -0.333 0.000 2.112 385 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 385 E C 1.903 178.177 176.600 -0.544 0.000 0.979 385 E CA 0.808 56.852 56.400 -0.593 0.000 0.814 385 E CB -0.310 28.681 29.700 -1.182 0.000 0.762 385 E HN 0.349 nan 8.360 nan 0.000 0.460 386 F N 1.605 121.237 119.950 -0.530 0.000 2.069 386 F HA -0.195 4.332 4.527 0.000 0.000 0.298 386 F C 2.058 177.813 175.800 -0.075 0.000 1.113 386 F CA 1.397 59.322 58.000 -0.124 0.000 1.214 386 F CB -0.331 38.675 39.000 0.009 0.000 0.978 386 F HN -0.067 nan 8.300 nan 0.000 0.474 387 L N -0.061 121.286 121.223 0.206 0.000 2.093 387 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 387 L C 2.426 179.250 176.870 -0.077 0.000 1.085 387 L CA 1.579 56.488 54.840 0.115 0.000 0.755 387 L CB -0.800 41.343 42.059 0.140 0.000 0.904 387 L HN 0.163 nan 8.230 nan 0.000 0.435 388 E N 0.692 120.831 120.200 -0.103 0.000 2.130 388 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 388 E C 1.916 178.432 176.600 -0.140 0.000 0.998 388 E CA 1.535 57.864 56.400 -0.120 0.000 0.806 388 E CB -0.021 29.611 29.700 -0.113 0.000 0.738 388 E HN 0.398 nan 8.360 nan 0.000 0.459 389 N N -0.398 118.209 118.700 -0.154 0.000 2.173 389 N HA -0.057 4.683 4.740 -0.000 0.000 0.184 389 N C 1.679 177.061 175.510 -0.212 0.000 1.025 389 N CA 1.226 54.184 53.050 -0.154 0.000 0.852 389 N CB -0.307 38.114 38.487 -0.110 0.000 0.998 389 N HN 0.257 nan 8.380 nan 0.000 0.427 390 A N 2.524 125.172 122.820 -0.287 0.000 1.930 390 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 390 A C 2.080 179.444 177.584 -0.366 0.000 1.175 390 A CA 1.436 53.318 52.037 -0.258 0.000 0.627 390 A CB -0.430 18.449 19.000 -0.201 0.000 0.815 390 A HN 0.470 nan 8.150 nan 0.000 0.443 391 K N -0.161 119.899 120.400 -0.568 0.000 2.362 391 K HA -0.055 4.265 4.320 -0.000 0.000 0.200 391 K C 1.332 177.581 176.600 -0.585 0.000 1.046 391 K CA 1.456 57.092 56.287 -1.086 0.000 0.952 391 K CB -0.147 31.954 32.500 -0.665 0.000 0.753 391 K HN 0.357 nan 8.250 nan 0.000 0.466 392 K N 0.868 121.088 120.400 -0.300 0.000 2.426 392 K HA 0.175 4.495 4.320 -0.000 0.000 0.193 392 K C 0.319 176.864 176.600 -0.092 0.000 1.028 392 K CA -0.082 56.111 56.287 -0.156 0.000 1.047 392 K CB 0.054 32.487 32.500 -0.112 0.000 0.821 392 K HN 0.130 nan 8.250 nan 0.000 0.513 393 L N 1.523 122.698 121.223 -0.080 0.000 2.426 393 L HA -0.021 4.319 4.340 -0.000 0.000 0.271 393 L C 1.854 178.742 176.870 0.030 0.000 1.169 393 L CA -0.290 54.542 54.840 -0.014 0.000 0.836 393 L CB 1.082 43.144 42.059 0.003 0.000 1.112 393 L HN 0.167 nan 8.230 nan 0.000 0.465 394 S N 2.413 118.121 115.700 0.015 0.000 2.387 394 S HA -0.177 4.292 4.470 -0.000 0.000 0.230 394 S C 1.326 175.948 174.600 0.038 0.000 1.035 394 S CA 1.158 59.374 58.200 0.026 0.000 1.014 394 S CB -0.082 63.130 63.200 0.022 0.000 0.836 394 S HN 0.648 nan 8.310 nan 0.000 0.466 395 M N 0.443 120.052 119.600 0.014 0.000 2.431 395 M HA 0.363 4.843 4.480 -0.000 0.000 0.237 395 M C -0.068 176.208 176.300 -0.039 0.000 1.130 395 M CA -0.750 54.531 55.300 -0.030 0.000 1.002 395 M CB -1.432 31.117 32.600 -0.085 0.000 1.524 395 M HN 0.437 nan 8.290 nan 0.000 0.482 396 Y N 1.917 122.152 120.300 -0.109 0.000 2.745 396 Y HA 0.318 4.868 4.550 -0.000 0.000 0.335 396 Y C 1.293 177.025 175.900 -0.280 0.000 1.212 396 Y CA 1.097 59.110 58.100 -0.144 0.000 1.535 396 Y CB 0.076 38.503 38.460 -0.056 0.000 1.220 396 Y HN 0.670 nan 8.280 nan 0.000 0.531 397 G N 4.241 112.344 108.800 -1.162 0.000 2.249 397 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.273 397 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.273 397 G C -0.667 173.868 174.900 -0.608 0.000 1.036 397 G CA 0.239 44.371 45.100 -1.614 0.000 0.824 397 G HN 0.742 nan 8.290 nan 0.000 0.504 398 V N 0.698 120.384 119.914 -0.379 0.000 2.350 398 V HA 0.407 4.527 4.120 -0.000 0.000 0.276 398 V C 0.167 176.201 176.094 -0.099 0.000 1.028 398 V CA -0.675 61.539 62.300 -0.143 0.000 0.860 398 V CB 1.689 33.473 31.823 -0.065 0.000 0.990 398 V HN 0.384 nan 8.190 nan 0.000 0.453 399 D N 5.136 125.534 120.400 -0.003 0.000 2.316 399 D HA 0.377 5.017 4.640 -0.000 0.000 0.245 399 D C -0.423 175.912 176.300 0.059 0.000 1.171 399 D CA 0.011 54.039 54.000 0.047 0.000 0.856 399 D CB 0.820 41.739 40.800 0.197 0.000 1.090 399 D HN 0.388 nan 8.370 nan 0.000 0.476 400 L N 4.395 125.577 121.223 -0.070 0.000 2.325 400 L HA 0.414 4.754 4.340 -0.000 0.000 0.279 400 L C 0.115 176.858 176.870 -0.211 0.000 1.054 400 L CA -0.737 54.070 54.840 -0.055 0.000 0.804 400 L CB 1.380 43.373 42.059 -0.109 0.000 1.200 400 L HN 0.394 nan 8.230 nan 0.000 0.436 401 H N 1.737 120.751 119.070 -0.094 0.000 2.744 401 H HA 0.272 4.828 4.556 -0.000 0.000 0.339 401 H C -0.149 175.117 175.328 -0.103 0.000 1.004 401 H CA -0.771 55.214 56.048 -0.106 0.000 1.257 401 H CB 1.614 31.291 29.762 -0.141 0.000 1.552 401 H HN 0.638 nan 8.280 nan 0.000 0.522 402 K N 1.717 122.112 120.400 -0.009 0.000 2.401 402 K HA 0.613 4.933 4.320 -0.000 0.000 0.278 402 K C -0.164 176.435 176.600 -0.002 0.000 1.018 402 K CA 0.318 56.595 56.287 -0.016 0.000 0.981 402 K CB 0.557 33.039 32.500 -0.030 0.000 0.933 402 K HN 0.783 nan 8.250 nan 0.000 0.477 403 A N 1.622 124.439 122.820 -0.005 0.000 2.529 403 A HA 0.855 5.175 4.320 -0.000 0.000 0.296 403 A C -1.133 176.483 177.584 0.052 0.000 1.205 403 A CA -0.713 51.336 52.037 0.019 0.000 0.671 403 A CB 1.222 20.211 19.000 -0.019 0.000 1.301 403 A HN 0.609 nan 8.150 nan 0.000 0.450 404 K N 0.492 120.955 120.400 0.105 0.000 2.426 404 K HA 0.465 4.785 4.320 -0.000 0.000 0.251 404 K C -1.456 175.267 176.600 0.205 0.000 0.941 404 K CA -0.751 55.606 56.287 0.117 0.000 0.808 404 K CB 2.002 34.548 32.500 0.077 0.000 1.265 404 K HN 0.875 nan 8.250 nan 0.000 0.432 405 D N 0.901 121.421 120.400 0.200 0.000 2.433 405 D HA 0.038 4.678 4.640 -0.000 0.000 0.255 405 D C 0.821 177.169 176.300 0.078 0.000 1.226 405 D CA -0.361 53.760 54.000 0.202 0.000 1.015 405 D CB 0.585 41.501 40.800 0.193 0.000 1.091 405 D HN 0.398 nan 8.370 nan 0.000 0.527 406 L N -0.738 120.491 121.223 0.009 0.000 2.610 406 L HA -0.008 4.332 4.340 -0.000 0.000 0.232 406 L C 1.656 178.535 176.870 0.016 0.000 1.149 406 L CA 0.398 55.235 54.840 -0.004 0.000 0.872 406 L CB -0.310 41.725 42.059 -0.040 0.000 0.992 406 L HN 0.343 nan 8.230 nan 0.000 0.447 407 E N -0.530 119.687 120.200 0.027 0.000 2.447 407 E HA 0.163 4.513 4.350 -0.000 0.000 0.195 407 E C 1.579 178.198 176.600 0.033 0.000 1.028 407 E CA 0.586 57.003 56.400 0.028 0.000 0.876 407 E CB 0.599 30.317 29.700 0.029 0.000 0.885 407 E HN 0.688 nan 8.360 nan 0.000 0.500 408 G N 0.251 109.076 108.800 0.042 0.000 2.176 408 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.232 408 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.232 408 G C 0.426 175.352 174.900 0.043 0.000 0.986 408 G CA 0.072 45.197 45.100 0.041 0.000 0.643 408 G HN 0.440 nan 8.290 nan 0.000 0.522 409 V N 2.027 121.971 119.914 0.051 0.000 2.555 409 V HA 0.330 4.450 4.120 -0.000 0.000 0.286 409 V C 0.419 176.548 176.094 0.059 0.000 1.044 409 V CA -0.634 61.696 62.300 0.050 0.000 1.026 409 V CB 1.063 32.917 31.823 0.052 0.000 0.981 409 V HN 0.274 nan 8.190 nan 0.000 0.480 410 D N 5.038 125.464 120.400 0.043 0.000 2.424 410 D HA 0.417 5.057 4.640 -0.000 0.000 0.244 410 D C 0.179 176.505 176.300 0.044 0.000 1.134 410 D CA 0.382 54.405 54.000 0.039 0.000 0.881 410 D CB 0.838 41.650 40.800 0.020 0.000 1.191 410 D HN 0.611 nan 8.370 nan 0.000 0.445 411 I N -2.287 118.308 120.570 0.043 0.000 3.279 411 I HA 0.543 4.713 4.170 -0.000 0.000 0.315 411 I C -1.272 174.852 176.117 0.012 0.000 1.187 411 I CA -1.080 60.243 61.300 0.038 0.000 0.953 411 I CB 2.221 40.251 38.000 0.050 0.000 1.279 411 I HN 0.028 nan 8.210 nan 0.000 0.465 412 I N 3.053 123.641 120.570 0.030 0.000 2.509 412 I HA 0.471 4.641 4.170 -0.000 0.000 0.293 412 I C -0.685 175.441 176.117 0.017 0.000 1.020 412 I CA -0.615 60.704 61.300 0.030 0.000 1.088 412 I CB 2.020 40.048 38.000 0.048 0.000 1.267 412 I HN 0.490 nan 8.210 nan 0.000 0.430 413 L N 4.544 125.731 121.223 -0.060 0.000 2.296 413 L HA 0.638 4.978 4.340 -0.000 0.000 0.286 413 L C 0.456 177.327 176.870 0.003 0.000 1.023 413 L CA -0.482 54.263 54.840 -0.159 0.000 0.812 413 L CB 1.861 43.696 42.059 -0.373 0.000 1.223 413 L HN 0.706 nan 8.230 nan 0.000 0.421 414 G N 2.824 111.636 108.800 0.019 0.000 2.487 414 G HA2 0.564 4.524 3.960 -0.000 0.000 0.314 414 G HA3 0.564 4.524 3.960 -0.000 0.000 0.314 414 G C -0.873 174.015 174.900 -0.020 0.000 1.267 414 G CA -0.320 44.833 45.100 0.088 0.000 0.937 414 G HN 0.285 nan 8.290 nan 0.000 0.481 415 V N 1.967 121.875 119.914 -0.010 0.000 2.394 415 V HA 0.595 4.715 4.120 -0.000 0.000 0.282 415 V C 0.558 176.596 176.094 -0.092 0.000 1.031 415 V CA -0.610 61.647 62.300 -0.072 0.000 0.881 415 V CB 0.259 31.985 31.823 -0.162 0.000 0.982 415 V HN 1.123 nan 8.190 nan 0.000 0.451 416 C N 2.115 121.411 119.300 -0.007 0.000 3.335 416 C HA 0.611 5.071 4.460 -0.000 0.000 0.356 416 C C 1.924 177.061 174.990 0.245 0.000 1.570 416 C CA 0.058 59.127 59.018 0.086 0.000 1.271 416 C CB 1.103 28.828 27.740 -0.026 0.000 1.873 416 C HN 0.836 nan 8.230 nan 0.000 0.439 417 S N 1.198 116.860 115.700 -0.063 0.000 2.419 417 S HA -0.166 4.304 4.470 -0.000 0.000 0.233 417 S C 1.587 176.182 174.600 -0.009 0.000 1.016 417 S CA 2.010 59.885 58.200 -0.542 0.000 0.974 417 S CB -0.917 61.571 63.200 -1.188 0.000 0.786 417 S HN 1.572 nan 8.310 nan 0.000 0.492 418 S N 0.895 116.544 115.700 -0.085 0.000 2.406 418 S HA 0.509 4.979 4.470 -0.000 0.000 0.224 418 S C 1.083 175.400 174.600 -0.471 0.000 1.030 418 S CA 0.409 58.528 58.200 -0.134 0.000 0.958 418 S CB -0.465 62.662 63.200 -0.122 0.000 0.811 418 S HN 1.145 nan 8.310 nan 0.000 0.489 419 G N 0.337 108.610 108.800 -0.879 0.000 2.336 419 G HA2 0.394 4.354 3.960 -0.000 0.000 0.286 419 G HA3 0.394 4.354 3.960 -0.000 0.000 0.286 419 G C -2.195 171.985 174.900 -1.201 0.000 1.269 419 G CA -0.498 43.601 45.100 -1.668 0.000 0.873 419 G HN 0.499 nan 8.290 nan 0.000 0.494 420 L N 0.811 121.493 121.223 -0.903 0.000 2.282 420 L HA 0.805 5.145 4.340 -0.000 0.000 0.288 420 L C -0.343 176.361 176.870 -0.277 0.000 1.033 420 L CA -0.611 54.011 54.840 -0.362 0.000 0.807 420 L CB 0.884 42.941 42.059 -0.003 0.000 1.209 420 L HN 0.480 nan 8.230 nan 0.000 0.423 421 L N 5.449 126.492 121.223 -0.301 0.000 2.330 421 L HA 0.710 5.050 4.340 -0.000 0.000 0.271 421 L C -0.862 175.701 176.870 -0.512 0.000 1.013 421 L CA -1.148 53.409 54.840 -0.471 0.000 0.816 421 L CB 1.935 43.681 42.059 -0.522 0.000 1.287 421 L HN 0.264 nan 8.230 nan 0.000 0.435 422 V N 1.573 121.108 119.914 -0.631 0.000 2.444 422 V HA 0.432 4.552 4.120 -0.000 0.000 0.294 422 V C -1.084 174.662 176.094 -0.580 0.000 1.022 422 V CA -0.631 61.385 62.300 -0.473 0.000 0.850 422 V CB 1.342 33.016 31.823 -0.247 0.000 0.992 422 V HN 0.426 nan 8.190 nan 0.000 0.426 423 Y N 2.648 122.881 120.300 -0.111 0.000 2.429 423 Y HA 0.684 5.234 4.550 0.000 0.000 0.342 423 Y C 0.111 175.980 175.900 -0.052 0.000 1.004 423 Y CA -0.878 57.175 58.100 -0.078 0.000 1.075 423 Y CB 2.018 40.430 38.460 -0.080 0.000 1.214 423 Y HN 0.479 nan 8.280 nan 0.000 0.455 424 K N 2.331 122.802 120.400 0.119 0.000 2.507 424 K HA 0.258 4.578 4.320 -0.000 0.000 0.252 424 K C -1.281 175.353 176.600 0.057 0.000 0.943 424 K CA -0.493 55.836 56.287 0.071 0.000 0.808 424 K CB 0.851 33.382 32.500 0.051 0.000 1.142 424 K HN 0.766 nan 8.250 nan 0.000 0.426 425 D N 3.329 123.751 120.400 0.036 0.000 2.723 425 D HA -0.259 4.381 4.640 -0.000 0.000 0.236 425 D C 0.340 176.647 176.300 0.012 0.000 1.138 425 D CA 1.657 55.667 54.000 0.016 0.000 0.676 425 D CB -1.250 39.558 40.800 0.014 0.000 1.069 425 D HN 1.003 nan 8.370 nan 0.000 0.430 426 K N -2.261 118.144 120.400 0.008 0.000 3.500 426 K HA -0.228 4.092 4.320 -0.000 0.000 0.313 426 K C 0.375 176.994 176.600 0.032 0.000 1.338 426 K CA 1.798 58.068 56.287 -0.028 0.000 0.963 426 K CB -2.192 30.275 32.500 -0.056 0.000 1.267 426 K HN 0.549 nan 8.250 nan 0.000 0.448 427 L N -0.297 120.984 121.223 0.098 0.000 2.334 427 L HA 0.536 4.875 4.340 -0.000 0.000 0.273 427 L C 0.788 177.776 176.870 0.196 0.000 1.013 427 L CA -1.253 53.660 54.840 0.122 0.000 0.816 427 L CB 2.101 44.191 42.059 0.052 0.000 1.278 427 L HN 0.367 nan 8.230 nan 0.000 0.431 428 R N 2.417 123.008 120.500 0.151 0.000 2.296 428 R HA 0.225 4.565 4.340 -0.000 0.000 0.323 428 R C 0.793 177.015 176.300 -0.130 0.000 1.067 428 R CA 0.001 56.044 56.100 -0.096 0.000 0.946 428 R CB 0.464 30.679 30.300 -0.142 0.000 0.991 428 R HN 0.757 nan 8.270 nan 0.000 0.448 429 I N -0.170 120.293 120.570 -0.178 0.000 4.181 429 I HA 0.391 4.561 4.170 -0.000 0.000 0.331 429 I C -0.189 175.823 176.117 -0.176 0.000 1.312 429 I CA -0.291 60.936 61.300 -0.121 0.000 1.146 429 I CB 0.435 38.404 38.000 -0.051 0.000 1.074 429 I HN 0.325 nan 8.210 nan 0.000 0.402 430 N N 1.562 120.079 118.700 -0.305 0.000 2.708 430 N HA 0.514 5.254 4.740 -0.000 0.000 0.257 430 N C -1.713 173.425 175.510 -0.620 0.000 1.373 430 N CA -0.556 52.227 53.050 -0.446 0.000 0.843 430 N CB 2.906 41.105 38.487 -0.480 0.000 1.503 430 N HN 0.167 nan 8.380 nan 0.000 0.504 431 R N 1.461 121.512 120.500 -0.747 0.000 2.548 431 R HA 0.426 4.766 4.340 -0.000 0.000 0.280 431 R C -1.605 174.267 176.300 -0.713 0.000 1.061 431 R CA -0.367 55.344 56.100 -0.649 0.000 0.915 431 R CB 0.725 30.800 30.300 -0.374 0.000 1.210 431 R HN 0.406 nan 8.270 nan 0.000 0.442 432 F N 4.994 124.831 119.950 -0.189 0.000 2.564 432 F HA 0.382 4.909 4.527 -0.000 0.000 0.368 432 F C -2.059 173.558 175.800 -0.303 0.000 1.127 432 F CA -2.632 55.272 58.000 -0.160 0.000 1.170 432 F CB 1.318 40.269 39.000 -0.082 0.000 1.397 432 F HN 0.281 nan 8.300 nan 0.000 0.493 433 P HA -0.039 nan 4.420 nan 0.000 0.266 433 P C 0.673 177.901 177.300 -0.119 0.000 1.195 433 P CA 0.052 63.035 63.100 -0.196 0.000 0.768 433 P CB 0.624 32.280 31.700 -0.074 0.000 0.838 434 W N 3.460 124.725 121.300 -0.057 0.000 2.331 434 W HA -0.131 4.529 4.660 -0.000 0.000 0.291 434 W C -0.728 175.701 176.519 -0.151 0.000 1.214 434 W CA 0.578 57.769 57.345 -0.257 0.000 1.228 434 W CB -2.186 27.085 29.460 -0.315 0.000 1.135 434 W HN 0.513 nan 8.180 nan 0.000 0.537 435 P HA -0.098 nan 4.420 nan 0.000 0.230 435 P C 1.295 178.688 177.300 0.154 0.000 1.158 435 P CA 1.361 64.570 63.100 0.182 0.000 0.769 435 P CB 0.068 31.849 31.700 0.136 0.000 0.807 436 K N -1.461 119.021 120.400 0.136 0.000 2.361 436 K HA 0.160 4.480 4.320 -0.000 0.000 0.194 436 K C 0.713 177.402 176.600 0.147 0.000 1.032 436 K CA 0.114 56.477 56.287 0.127 0.000 1.048 436 K CB -0.152 32.417 32.500 0.116 0.000 0.842 436 K HN -0.050 nan 8.250 nan 0.000 0.526 437 V N 2.821 122.848 119.914 0.189 0.000 2.405 437 V HA 0.196 4.316 4.120 -0.000 0.000 0.264 437 V C 1.267 177.534 176.094 0.289 0.000 1.048 437 V CA 0.158 62.597 62.300 0.230 0.000 0.966 437 V CB 0.699 32.712 31.823 0.317 0.000 1.015 437 V HN 0.249 nan 8.190 nan 0.000 0.477 438 L N 3.417 124.753 121.223 0.188 0.000 2.162 438 L HA 0.225 4.565 4.340 -0.000 0.000 0.205 438 L C 1.110 178.072 176.870 0.154 0.000 1.086 438 L CA 1.116 56.049 54.840 0.155 0.000 0.778 438 L CB 0.085 42.202 42.059 0.095 0.000 0.928 438 L HN 0.564 nan 8.230 nan 0.000 0.446 439 K N 0.156 120.650 120.400 0.157 0.000 2.569 439 K HA 0.433 4.753 4.320 -0.000 0.000 0.259 439 K C -1.773 174.926 176.600 0.164 0.000 0.932 439 K CA -0.475 55.900 56.287 0.148 0.000 0.833 439 K CB 2.033 34.583 32.500 0.084 0.000 1.340 439 K HN -0.129 nan 8.250 nan 0.000 0.429 440 I N 2.746 123.460 120.570 0.239 0.000 2.465 440 I HA 0.381 4.551 4.170 -0.000 0.000 0.291 440 I C -0.339 175.982 176.117 0.341 0.000 1.014 440 I CA -0.609 60.847 61.300 0.261 0.000 1.093 440 I CB 2.056 40.326 38.000 0.449 0.000 1.267 440 I HN 0.711 nan 8.210 nan 0.000 0.431 441 S N 4.332 120.085 115.700 0.087 0.000 2.607 441 S HA 0.726 5.196 4.470 -0.000 0.000 0.273 441 S C -1.248 173.343 174.600 -0.016 0.000 1.148 441 S CA -0.849 57.320 58.200 -0.051 0.000 0.833 441 S CB 1.990 65.124 63.200 -0.109 0.000 1.130 441 S HN 0.582 nan 8.310 nan 0.000 0.470 442 Y N -0.817 119.297 120.300 -0.309 0.000 2.499 442 Y HA 0.850 5.400 4.550 -0.000 0.000 0.347 442 Y C -1.130 174.765 175.900 -0.009 0.000 0.987 442 Y CA -1.118 56.967 58.100 -0.025 0.000 1.044 442 Y CB 1.533 40.000 38.460 0.012 0.000 1.245 442 Y HN 0.742 nan 8.280 nan 0.000 0.461 443 K N 4.271 124.751 120.400 0.134 0.000 2.613 443 K HA 0.449 4.769 4.320 -0.000 0.000 0.248 443 K C -0.486 176.217 176.600 0.171 0.000 0.959 443 K CA -0.939 55.352 56.287 0.006 0.000 0.855 443 K CB 2.418 34.935 32.500 0.029 0.000 1.143 443 K HN 0.876 nan 8.250 nan 0.000 0.437 444 R N 0.831 121.414 120.500 0.139 0.000 3.943 444 R HA -0.312 4.028 4.340 -0.000 0.000 0.368 444 R C 0.547 177.091 176.300 0.407 0.000 0.242 444 R CA 2.470 58.716 56.100 0.244 0.000 1.197 444 R CB -1.598 28.815 30.300 0.188 0.000 0.990 444 R HN 0.744 nan 8.270 nan 0.000 0.565 445 S N -0.100 115.823 115.700 0.372 0.000 2.582 445 S HA 0.435 4.905 4.470 -0.000 0.000 0.234 445 S C -0.279 174.446 174.600 0.208 0.000 0.961 445 S CA -0.008 58.355 58.200 0.272 0.000 0.953 445 S CB 0.700 63.974 63.200 0.123 0.000 0.800 445 S HN 0.397 nan 8.310 nan 0.000 0.471 446 S N 1.165 117.006 115.700 0.234 0.000 2.621 446 S HA 0.754 5.224 4.470 -0.000 0.000 0.302 446 S C -1.164 173.540 174.600 0.172 0.000 1.093 446 S CA -0.677 57.600 58.200 0.127 0.000 1.017 446 S CB 1.212 64.432 63.200 0.033 0.000 1.077 446 S HN 0.515 nan 8.310 nan 0.000 0.517 447 F N 1.827 121.646 119.950 -0.220 0.000 2.540 447 F HA 0.757 5.283 4.527 -0.000 0.000 0.317 447 F C -1.985 173.583 175.800 -0.386 0.000 1.104 447 F CA -1.009 56.958 58.000 -0.056 0.000 0.913 447 F CB 0.867 39.943 39.000 0.128 0.000 1.170 447 F HN 0.488 nan 8.300 nan 0.000 0.450 448 F N 6.881 126.453 119.950 -0.630 0.000 2.569 448 F HA 0.578 5.105 4.527 -0.001 0.000 0.312 448 F C -0.885 174.572 175.800 -0.572 0.000 1.109 448 F CA -0.852 56.892 58.000 -0.427 0.000 0.919 448 F CB 2.079 40.932 39.000 -0.244 0.000 1.211 448 F HN 0.398 nan 8.300 nan 0.000 0.446 449 I N 3.603 124.068 120.570 -0.175 0.000 2.466 449 I HA 0.380 4.550 4.170 -0.000 0.000 0.289 449 I C -1.183 174.856 176.117 -0.131 0.000 1.026 449 I CA -0.552 60.657 61.300 -0.152 0.000 1.078 449 I CB 1.304 39.226 38.000 -0.129 0.000 1.249 449 I HN 0.561 nan 8.210 nan 0.000 0.429 450 K N 8.900 129.267 120.400 -0.055 0.000 2.235 450 K HA 0.603 4.923 4.320 -0.000 0.000 0.266 450 K C -1.188 175.404 176.600 -0.013 0.000 0.980 450 K CA -0.667 55.600 56.287 -0.034 0.000 0.849 450 K CB 1.217 33.717 32.500 -0.000 0.000 1.098 450 K HN 0.687 nan 8.250 nan 0.000 0.445 451 I N 1.269 121.828 120.570 -0.019 0.000 2.608 451 I HA 0.520 4.690 4.170 -0.000 0.000 0.295 451 I C -0.424 175.725 176.117 0.054 0.000 1.049 451 I CA -1.399 59.916 61.300 0.026 0.000 1.063 451 I CB 1.915 39.927 38.000 0.019 0.000 1.248 451 I HN 0.595 nan 8.210 nan 0.000 0.424 452 R N 4.114 124.657 120.500 0.071 0.000 2.539 452 R HA 0.595 4.935 4.340 -0.000 0.000 0.275 452 R C -2.397 173.941 176.300 0.063 0.000 1.077 452 R CA -1.281 54.859 56.100 0.066 0.000 1.097 452 R CB -0.233 30.108 30.300 0.067 0.000 1.018 452 R HN 0.444 nan 8.270 nan 0.000 0.483 459 Y N 1.647 121.955 120.300 0.015 0.000 2.442 459 Y HA 0.374 4.924 4.550 0.001 0.000 0.344 459 Y C 0.245 176.154 175.900 0.014 0.000 0.976 459 Y CA -1.067 57.040 58.100 0.011 0.000 1.040 459 Y CB 1.451 39.916 38.460 0.008 0.000 1.228 459 Y HN -0.147 nan 8.280 nan 0.000 0.451 460 E N 1.650 121.952 120.200 0.170 0.000 2.418 460 E HA 0.320 4.670 4.350 -0.000 0.000 0.261 460 E C -0.432 176.227 176.600 0.098 0.000 1.070 460 E CA 0.005 56.466 56.400 0.102 0.000 0.931 460 E CB 0.712 30.452 29.700 0.067 0.000 0.954 460 E HN 0.608 nan 8.360 nan 0.000 0.439 461 S N 0.629 116.364 115.700 0.058 0.000 2.579 461 S HA 0.514 4.984 4.470 -0.000 0.000 0.272 461 S C -0.777 173.818 174.600 -0.009 0.000 1.141 461 S CA -0.984 57.234 58.200 0.030 0.000 0.843 461 S CB 2.069 65.299 63.200 0.051 0.000 1.122 461 S HN 0.335 nan 8.310 nan 0.000 0.468 462 T N 2.427 116.968 114.554 -0.023 0.000 2.841 462 T HA 0.609 4.959 4.350 -0.000 0.000 0.283 462 T C -0.854 173.822 174.700 -0.041 0.000 1.000 462 T CA -0.610 61.469 62.100 -0.035 0.000 0.977 462 T CB 0.853 69.707 68.868 -0.023 0.000 0.979 462 T HN 0.606 nan 8.240 nan 0.000 0.446 463 I N 2.513 123.020 120.570 -0.105 0.000 2.404 463 I HA 0.562 4.732 4.170 -0.000 0.000 0.293 463 I C 0.718 176.631 176.117 -0.339 0.000 0.992 463 I CA -0.744 60.427 61.300 -0.215 0.000 1.149 463 I CB 1.202 39.060 38.000 -0.236 0.000 1.315 463 I HN 0.744 nan 8.210 nan 0.000 0.446 464 G N 5.402 113.893 108.800 -0.515 0.000 2.416 464 G HA2 0.732 4.692 3.960 -0.000 0.000 0.329 464 G HA3 0.732 4.692 3.960 -0.000 0.000 0.329 464 G C -1.447 172.849 174.900 -1.007 0.000 1.173 464 G CA -0.237 44.423 45.100 -0.733 0.000 0.929 464 G HN 0.289 nan 8.290 nan 0.000 0.475 465 F N 0.057 119.869 119.950 -0.231 0.000 2.576 465 F HA 0.474 5.002 4.527 0.001 0.000 0.313 465 F C 0.273 176.025 175.800 -0.080 0.000 1.078 465 F CA -1.101 56.864 58.000 -0.059 0.000 0.921 465 F CB 2.699 41.738 39.000 0.065 0.000 1.232 465 F HN 0.251 nan 8.300 nan 0.000 0.459 466 K N 3.615 124.105 120.400 0.150 0.000 2.253 466 K HA 0.593 4.913 4.320 -0.000 0.000 0.277 466 K C -0.448 176.215 176.600 0.105 0.000 1.053 466 K CA -0.654 55.691 56.287 0.098 0.000 0.892 466 K CB 1.044 33.587 32.500 0.071 0.000 1.102 466 K HN 0.456 nan 8.250 nan 0.000 0.469 467 L N 3.509 124.790 121.223 0.096 0.000 2.387 467 L HA 0.383 4.723 4.340 -0.000 0.000 0.266 467 L C -1.294 175.589 176.870 0.022 0.000 1.059 467 L CA -2.442 52.437 54.840 0.065 0.000 0.801 467 L CB 1.465 43.572 42.059 0.080 0.000 1.223 467 L HN 0.386 nan 8.230 nan 0.000 0.456 468 P HA -0.054 nan 4.420 nan 0.000 0.226 468 P C -0.092 177.145 177.300 -0.105 0.000 1.153 468 P CA 0.680 63.756 63.100 -0.040 0.000 0.777 468 P CB 0.339 32.018 31.700 -0.035 0.000 0.794 469 S N -3.711 111.919 115.700 -0.116 0.000 2.611 469 S HA 0.277 4.747 4.470 -0.000 0.000 0.268 469 S C 0.269 174.787 174.600 -0.137 0.000 1.156 469 S CA -0.754 57.280 58.200 -0.278 0.000 0.817 469 S CB 0.029 63.101 63.200 -0.213 0.000 1.122 469 S HN -0.185 nan 8.310 nan 0.000 0.466 470 Y N 1.213 121.566 120.300 0.087 0.000 2.128 470 Y HA -0.119 4.431 4.550 -0.000 0.000 0.284 470 Y C 3.192 179.146 175.900 0.090 0.000 1.154 470 Y CA 1.643 59.809 58.100 0.111 0.000 1.149 470 Y CB -1.523 36.998 38.460 0.101 0.000 0.976 470 Y HN 0.608 nan 8.280 nan 0.000 0.505 471 R N 0.103 120.724 120.500 0.201 0.000 2.091 471 R HA -0.095 4.245 4.340 -0.000 0.000 0.238 471 R C 2.570 178.921 176.300 0.085 0.000 1.136 471 R CA 0.949 57.123 56.100 0.123 0.000 0.959 471 R CB -1.742 28.610 30.300 0.086 0.000 0.856 471 R HN 0.561 nan 8.270 nan 0.000 0.437 472 A N 0.798 123.660 122.820 0.070 0.000 1.929 472 A HA 0.242 4.562 4.320 -0.000 0.000 0.216 472 A C 2.532 180.169 177.584 0.088 0.000 1.176 472 A CA 1.273 53.354 52.037 0.073 0.000 0.628 472 A CB -0.841 18.188 19.000 0.048 0.000 0.816 472 A HN 0.516 nan 8.150 nan 0.000 0.444 473 A N 0.126 123.016 122.820 0.117 0.000 1.858 473 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 473 A C 2.162 179.813 177.584 0.111 0.000 1.190 473 A CA 2.045 54.192 52.037 0.183 0.000 0.617 473 A CB -0.518 18.657 19.000 0.292 0.000 0.827 473 A HN 0.519 nan 8.150 nan 0.000 0.443 474 K N -0.179 120.152 120.400 -0.115 0.000 2.026 474 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 474 K C 2.234 178.849 176.600 0.025 0.000 1.048 474 K CA 1.758 57.785 56.287 -0.433 0.000 0.929 474 K CB -0.218 32.006 32.500 -0.459 0.000 0.713 474 K HN 0.437 nan 8.250 nan 0.000 0.439 475 K N 0.738 121.176 120.400 0.063 0.000 2.044 475 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 475 K C 2.241 178.907 176.600 0.111 0.000 1.049 475 K CA 1.590 57.945 56.287 0.113 0.000 0.927 475 K CB -0.219 32.355 32.500 0.123 0.000 0.713 475 K HN 0.157 nan 8.250 nan 0.000 0.443 476 L N 0.480 121.724 121.223 0.035 0.000 2.017 476 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 476 L C 2.137 179.051 176.870 0.074 0.000 1.073 476 L CA 1.909 56.629 54.840 -0.201 0.000 0.745 476 L CB -0.844 40.910 42.059 -0.508 0.000 0.894 476 L HN 0.442 nan 8.230 nan 0.000 0.432 477 W N 1.117 122.518 121.300 0.169 0.000 2.318 477 W HA -0.309 4.351 4.660 0.000 0.000 0.313 477 W C 2.691 179.343 176.519 0.223 0.000 1.221 477 W CA 2.734 60.306 57.345 0.378 0.000 1.266 477 W CB -0.357 29.311 29.460 0.347 0.000 1.150 477 W HN 0.221 nan 8.180 nan 0.000 0.496 478 K N -0.200 120.183 120.400 -0.029 0.000 2.057 478 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 478 K C 2.035 178.560 176.600 -0.125 0.000 1.049 478 K CA 1.885 57.988 56.287 -0.306 0.000 0.931 478 K CB -0.662 31.801 32.500 -0.062 0.000 0.714 478 K HN 0.146 nan 8.250 nan 0.000 0.440 479 V N 0.350 120.297 119.914 0.055 0.000 2.719 479 V HA -0.202 3.918 4.120 -0.000 0.000 0.252 479 V C 1.987 178.226 176.094 0.240 0.000 1.065 479 V CA 1.454 63.873 62.300 0.198 0.000 1.086 479 V CB -0.191 31.815 31.823 0.305 0.000 0.700 479 V HN 0.587 nan 8.190 nan 0.000 0.467 480 C N -0.808 118.575 119.300 0.138 0.000 2.446 480 C HA -0.083 4.377 4.460 -0.000 0.000 0.277 480 C C 2.609 177.572 174.990 -0.045 0.000 1.275 480 C CA 1.081 60.206 59.018 0.178 0.000 1.727 480 C CB -0.860 27.134 27.740 0.423 0.000 2.010 480 C HN 0.470 nan 8.230 nan 0.000 0.486 481 V N 1.110 120.953 119.914 -0.118 0.000 2.332 481 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 481 V C 2.337 178.336 176.094 -0.158 0.000 1.055 481 V CA 2.096 64.268 62.300 -0.213 0.000 1.038 481 V CB -0.801 30.759 31.823 -0.440 0.000 0.651 481 V HN 0.616 nan 8.190 nan 0.000 0.450 482 E N -0.882 119.280 120.200 -0.063 0.000 2.106 482 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 482 E C 2.179 178.775 176.600 -0.006 0.000 0.984 482 E CA 1.471 57.877 56.400 0.009 0.000 0.806 482 E CB -0.164 29.616 29.700 0.133 0.000 0.750 482 E HN 0.715 nan 8.360 nan 0.000 0.458 483 H N -0.817 118.265 119.070 0.020 0.000 2.333 483 H HA -0.051 4.506 4.556 0.000 0.000 0.302 483 H C 1.974 177.153 175.328 -0.248 0.000 1.075 483 H CA 1.664 57.767 56.048 0.091 0.000 1.348 483 H CB -0.211 29.735 29.762 0.307 0.000 1.393 483 H HN 0.252 nan 8.280 nan 0.000 0.509 484 H N -0.651 117.952 119.070 -0.779 0.000 2.353 484 H HA -0.168 4.388 4.556 -0.000 0.000 0.298 484 H C 1.652 176.748 175.328 -0.386 0.000 1.103 484 H CA 1.612 57.097 56.048 -0.938 0.000 1.293 484 H CB 0.296 29.568 29.762 -0.817 0.000 1.372 484 H HN 0.282 nan 8.280 nan 0.000 0.501 485 T N 0.156 114.587 114.554 -0.206 0.000 2.737 485 T HA -0.175 4.175 4.350 -0.000 0.000 0.265 485 T C 1.613 176.156 174.700 -0.262 0.000 1.038 485 T CA 1.315 63.279 62.100 -0.227 0.000 1.144 485 T CB -0.545 68.195 68.868 -0.213 0.000 0.866 485 T HN 0.277 nan 8.240 nan 0.000 0.434 486 F N 0.672 120.284 119.950 -0.564 0.000 2.171 486 F HA 0.011 4.538 4.527 -0.000 0.000 0.300 486 F C 1.387 176.750 175.800 -0.729 0.000 1.090 486 F CA 1.173 58.640 58.000 -0.888 0.000 1.293 486 F CB -0.180 37.750 39.000 -1.782 0.000 1.013 486 F HN 0.100 nan 8.300 nan 0.000 0.486 487 F N -0.114 119.758 119.950 -0.130 0.000 2.749 487 F HA 0.285 4.812 4.527 0.000 0.000 0.300 487 F C 1.824 177.631 175.800 0.011 0.000 1.103 487 F CA 0.427 58.422 58.000 -0.007 0.000 1.342 487 F CB -1.203 37.917 39.000 0.200 0.000 1.098 487 F HN -0.208 nan 8.300 nan 0.000 0.586 488 R N 0.000 120.561 120.500 0.102 0.000 2.786 488 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 488 R CA 0.000 56.154 56.100 0.091 0.000 0.921 488 R CB 0.000 30.320 30.300 0.033 0.000 0.687 488 R HN 0.000 nan 8.270 nan 0.000 0.535