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 2gp7_1_D DATA FIRST_RESID 235 DATA SEQUENCE NKIVSHLLVA EPEKIYAMPD PTVPDSDIKA LTTLCDLADR ELVVIIGWAK DATA SEQUENCE HIPGFSTLSL ADQMSLLQSA WMEILILGVV YRSLSFEDEL VYADDYIMDE DATA SEQUENCE DQSKLAGLLD LNNAILQLVK KYKSMKLEKE EFVTLKAIAL ANSDSMHIED DATA SEQUENCE VEAVQKLQDV LHEALQDYEA GQHMEDPRRA GKMLMTLPLL RQTSTKAVQH DATA SEQUENCE FYNIKLEGKV PMHKLFLEML EAKV 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 235 N HA 0.000 nan 4.740 nan 0.000 0.220 235 N C 0.000 175.549 175.510 0.065 0.000 1.280 235 N CA 0.000 53.099 53.050 0.081 0.000 0.885 235 N CB 0.000 38.555 38.487 0.114 0.000 1.341 236 K N 2.286 122.714 120.400 0.047 0.000 2.097 236 K HA 0.032 4.351 4.320 -0.002 0.000 0.205 236 K C 1.664 178.298 176.600 0.056 0.000 1.050 236 K CA 0.992 57.304 56.287 0.042 0.000 0.938 236 K CB 0.394 32.906 32.500 0.020 0.000 0.718 236 K HN 0.508 nan 8.250 nan 0.000 0.442 237 I N 0.971 121.568 120.570 0.044 0.000 2.286 237 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 237 I C 2.331 178.486 176.117 0.063 0.000 1.104 237 I CA 0.771 62.101 61.300 0.050 0.000 1.397 237 I CB -0.207 37.808 38.000 0.024 0.000 1.072 237 I HN -0.116 nan 8.210 nan 0.000 0.417 238 V N 0.406 120.343 119.914 0.037 0.000 2.282 238 V HA -0.322 3.797 4.120 -0.002 0.000 0.249 238 V C 2.542 178.641 176.094 0.008 0.000 1.057 238 V CA 2.362 64.659 62.300 -0.005 0.000 1.032 238 V CB -0.661 31.146 31.823 -0.026 0.000 0.645 238 V HN 0.396 nan 8.190 nan 0.000 0.447 239 S N -1.230 114.493 115.700 0.039 0.000 2.368 239 S HA -0.276 4.193 4.470 -0.002 0.000 0.225 239 S C 1.924 176.545 174.600 0.034 0.000 1.030 239 S CA 1.912 60.134 58.200 0.036 0.000 0.999 239 S CB -0.507 62.722 63.200 0.048 0.000 0.844 239 S HN 0.814 nan 8.310 nan 0.000 0.459 240 H N 1.519 120.578 119.070 -0.019 0.000 2.319 240 H HA 0.012 4.568 4.556 -0.001 0.000 0.299 240 H C 1.844 177.157 175.328 -0.024 0.000 1.092 240 H CA 1.632 57.661 56.048 -0.030 0.000 1.302 240 H CB -0.379 29.361 29.762 -0.035 0.000 1.373 240 H HN 0.260 nan 8.280 nan 0.000 0.497 241 L N -0.361 120.869 121.223 0.012 0.000 2.083 241 L HA -0.165 4.174 4.340 -0.002 0.000 0.209 241 L C 2.517 179.369 176.870 -0.030 0.000 1.083 241 L CA 0.851 55.690 54.840 -0.002 0.000 0.752 241 L CB -0.389 41.685 42.059 0.025 0.000 0.899 241 L HN 0.324 nan 8.230 nan 0.000 0.433 242 L N -0.932 120.260 121.223 -0.052 0.000 2.017 242 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 242 L C 2.516 179.354 176.870 -0.053 0.000 1.073 242 L CA 0.974 55.784 54.840 -0.050 0.000 0.745 242 L CB -0.492 41.545 42.059 -0.036 0.000 0.894 242 L HN 0.060 nan 8.230 nan 0.000 0.432 243 V N -0.069 119.787 119.914 -0.097 0.000 2.490 243 V HA -0.242 3.877 4.120 -0.002 0.000 0.250 243 V C 2.545 178.560 176.094 -0.132 0.000 1.061 243 V CA 1.678 63.904 62.300 -0.123 0.000 1.064 243 V CB -0.740 30.981 31.823 -0.170 0.000 0.670 243 V HN 0.485 nan 8.190 nan 0.000 0.461 244 A N -0.267 122.459 122.820 -0.157 0.000 2.167 244 A HA -0.039 4.280 4.320 -0.002 0.000 0.214 244 A C 1.224 178.933 177.584 0.208 0.000 1.151 244 A CA 0.276 52.309 52.037 -0.006 0.000 0.735 244 A CB -0.338 18.645 19.000 -0.029 0.000 0.802 244 A HN 0.525 nan 8.150 nan 0.000 0.467 245 E N 1.640 121.901 120.200 0.102 0.000 2.493 245 E HA 0.232 4.581 4.350 -0.002 0.000 0.255 245 E C -2.234 174.392 176.600 0.044 0.000 0.999 245 E CA -1.520 54.910 56.400 0.050 0.000 0.934 245 E CB 0.231 29.922 29.700 -0.015 0.000 0.940 245 E HN 0.272 nan 8.360 nan 0.000 0.473 246 P HA 0.092 nan 4.420 nan 0.000 0.273 246 P C -0.739 176.558 177.300 -0.005 0.000 1.250 246 P CA -0.352 62.758 63.100 0.016 0.000 0.793 246 P CB 0.505 32.186 31.700 -0.032 0.000 1.011 247 E N 0.402 120.602 120.200 0.001 0.000 2.374 247 E HA 0.100 4.449 4.350 -0.002 0.000 0.260 247 E C -0.178 176.387 176.600 -0.058 0.000 1.101 247 E CA -0.235 56.161 56.400 -0.007 0.000 0.907 247 E CB 0.313 30.023 29.700 0.016 0.000 1.014 247 E HN 0.129 nan 8.360 nan 0.000 0.427 248 K N 2.092 122.440 120.400 -0.088 0.000 2.489 248 K HA 0.102 4.421 4.320 -0.002 0.000 0.278 248 K C -0.229 176.136 176.600 -0.392 0.000 1.000 248 K CA 0.398 56.539 56.287 -0.243 0.000 1.012 248 K CB 0.377 32.707 32.500 -0.284 0.000 0.903 248 K HN 0.459 nan 8.250 nan 0.000 0.485 249 I N 2.776 123.070 120.570 -0.459 0.000 2.648 249 I HA 0.279 4.448 4.170 -0.002 0.000 0.304 249 I C -0.956 174.804 176.117 -0.595 0.000 1.009 249 I CA -1.002 60.067 61.300 -0.385 0.000 1.114 249 I CB 1.194 39.098 38.000 -0.160 0.000 1.293 249 I HN 0.450 nan 8.210 nan 0.000 0.449 250 Y N 2.696 123.001 120.300 0.009 0.000 2.409 250 Y HA 0.449 4.998 4.550 -0.002 0.000 0.343 250 Y C 0.837 176.737 175.900 0.000 0.000 0.973 250 Y CA -0.709 57.402 58.100 0.017 0.000 1.064 250 Y CB 1.896 40.368 38.460 0.020 0.000 1.207 250 Y HN 0.606 nan 8.280 nan 0.000 0.452 251 A N 2.642 125.548 122.820 0.144 0.000 1.898 251 A HA -0.071 4.248 4.320 -0.002 0.000 0.216 251 A C 0.971 178.567 177.584 0.020 0.000 1.181 251 A CA 0.924 52.970 52.037 0.016 0.000 0.620 251 A CB -0.686 18.284 19.000 -0.050 0.000 0.819 251 A HN 0.937 nan 8.150 nan 0.000 0.442 252 M N -0.331 119.324 119.600 0.090 0.000 2.852 252 M HA -0.108 4.371 4.480 -0.002 0.000 0.176 252 M C -2.343 173.973 176.300 0.026 0.000 1.160 252 M CA 0.094 55.431 55.300 0.061 0.000 0.702 252 M CB -1.658 30.974 32.600 0.053 0.000 1.193 252 M HN 0.330 nan 8.290 nan 0.000 0.775 253 P HA 0.191 nan 4.420 nan 0.000 0.274 253 P C -0.527 176.792 177.300 0.031 0.000 1.237 253 P CA -0.061 63.055 63.100 0.026 0.000 0.793 253 P CB 0.593 32.353 31.700 0.101 0.000 0.977 254 D N 1.433 121.845 120.400 0.021 0.000 2.336 254 D HA 0.149 4.789 4.640 -0.002 0.000 0.249 254 D C -1.507 174.807 176.300 0.025 0.000 1.213 254 D CA -2.001 52.010 54.000 0.019 0.000 0.870 254 D CB 0.447 41.254 40.800 0.011 0.000 1.076 254 D HN 0.086 nan 8.370 nan 0.000 0.483 255 P HA -0.093 nan 4.420 nan 0.000 0.220 255 P C 1.189 178.499 177.300 0.017 0.000 1.148 255 P CA 1.051 64.164 63.100 0.022 0.000 0.803 255 P CB 0.037 31.747 31.700 0.017 0.000 0.782 256 T N -3.604 110.958 114.554 0.013 0.000 2.995 256 T HA 0.024 4.374 4.350 -0.002 0.000 0.269 256 T C 1.064 175.771 174.700 0.011 0.000 1.091 256 T CA 0.653 62.760 62.100 0.011 0.000 1.128 256 T CB -1.469 67.404 68.868 0.008 0.000 0.891 256 T HN 0.034 nan 8.240 nan 0.000 0.492 257 V N 2.715 122.637 119.914 0.014 0.000 2.406 257 V HA 0.600 4.719 4.120 -0.002 0.000 0.272 257 V C -2.128 173.977 176.094 0.018 0.000 1.043 257 V CA -2.565 59.743 62.300 0.014 0.000 0.915 257 V CB 0.240 nan 31.823 nan 0.000 0.988 257 V HN 0.140 nan 8.190 nan 0.000 0.466 258 P HA 0.200 nan 4.420 nan 0.000 0.272 258 P C -0.592 176.722 177.300 0.023 0.000 1.230 258 P CA -0.359 62.752 63.100 0.018 0.000 0.788 258 P CB 0.499 32.206 31.700 0.013 0.000 0.949 259 D N 1.046 121.461 120.400 0.025 0.000 2.346 259 D HA 0.164 4.803 4.640 -0.002 0.000 0.260 259 D C -0.038 176.278 176.300 0.027 0.000 1.252 259 D CA 0.776 54.796 54.000 0.032 0.000 0.895 259 D CB 0.275 41.092 40.800 0.028 0.000 1.097 259 D HN 0.266 nan 8.370 nan 0.000 0.489 260 S N 1.128 116.846 115.700 0.031 0.000 2.740 260 S HA 0.189 4.658 4.470 -0.002 0.000 0.300 260 S C 0.915 175.533 174.600 0.031 0.000 1.147 260 S CA -0.912 57.302 58.200 0.025 0.000 0.871 260 S CB 1.679 64.890 63.200 0.018 0.000 1.173 260 S HN 0.455 nan 8.310 nan 0.000 0.510 261 D N 0.507 120.921 120.400 0.024 0.000 2.264 261 D HA -0.094 4.545 4.640 -0.002 0.000 0.208 261 D C 1.331 177.647 176.300 0.028 0.000 0.966 261 D CA 0.886 54.902 54.000 0.027 0.000 0.864 261 D CB -0.112 40.700 40.800 0.020 0.000 0.933 261 D HN 0.370 nan 8.370 nan 0.000 0.499 262 I N 0.773 121.356 120.570 0.021 0.000 2.731 262 I HA -0.073 4.096 4.170 -0.002 0.000 0.260 262 I C 2.873 178.997 176.117 0.013 0.000 1.138 262 I CA 0.739 62.050 61.300 0.017 0.000 1.461 262 I CB -1.268 36.738 38.000 0.010 0.000 1.128 262 I HN 0.098 nan 8.210 nan 0.000 0.438 263 K N 1.895 122.304 120.400 0.016 0.000 2.032 263 K HA -0.070 4.249 4.320 -0.002 0.000 0.209 263 K C 2.383 178.984 176.600 0.002 0.000 1.048 263 K CA 1.790 58.083 56.287 0.011 0.000 0.927 263 K CB -1.283 31.234 32.500 0.028 0.000 0.712 263 K HN 0.410 nan 8.250 nan 0.000 0.441 264 A N 0.985 123.828 122.820 0.038 0.000 1.865 264 A HA -0.049 4.270 4.320 -0.002 0.000 0.217 264 A C 2.526 180.091 177.584 -0.032 0.000 1.191 264 A CA 1.749 53.816 52.037 0.051 0.000 0.623 264 A CB -0.459 18.615 19.000 0.124 0.000 0.826 264 A HN 0.458 nan 8.150 nan 0.000 0.444 265 L N -0.819 120.415 121.223 0.018 0.000 2.083 265 L HA -0.155 4.184 4.340 -0.002 0.000 0.209 265 L C 2.792 179.681 176.870 0.031 0.000 1.083 265 L CA 1.703 56.584 54.840 0.069 0.000 0.752 265 L CB -0.984 41.136 42.059 0.102 0.000 0.899 265 L HN 0.380 nan 8.230 nan 0.000 0.433 266 T N -1.030 113.515 114.554 -0.015 0.000 2.708 266 T HA -0.172 4.177 4.350 -0.002 0.000 0.266 266 T C 1.903 176.531 174.700 -0.120 0.000 1.037 266 T CA 1.940 64.006 62.100 -0.056 0.000 1.146 266 T CB -0.360 68.478 68.868 -0.049 0.000 0.865 266 T HN 0.376 nan 8.240 nan 0.000 0.435 267 T N 2.688 117.146 114.554 -0.158 0.000 2.684 267 T HA -0.014 4.335 4.350 -0.002 0.000 0.267 267 T C 2.007 176.508 174.700 -0.331 0.000 1.036 267 T CA 1.000 62.941 62.100 -0.265 0.000 1.148 267 T CB -0.554 68.058 68.868 -0.427 0.000 0.863 267 T HN 0.236 nan 8.240 nan 0.000 0.436 268 L N 0.232 121.256 121.223 -0.332 0.000 2.093 268 L HA -0.085 4.254 4.340 -0.002 0.000 0.208 268 L C 2.832 179.488 176.870 -0.357 0.000 1.085 268 L CA 0.872 55.519 54.840 -0.322 0.000 0.755 268 L CB -0.565 41.375 42.059 -0.199 0.000 0.904 268 L HN 0.400 nan 8.230 nan 0.000 0.435 269 C N -0.634 118.467 119.300 -0.332 0.000 2.457 269 C HA -0.124 4.335 4.460 -0.002 0.000 0.278 269 C C 2.469 177.127 174.990 -0.553 0.000 1.309 269 C CA 0.657 59.305 59.018 -0.617 0.000 1.735 269 C CB -0.571 27.023 27.740 -0.242 0.000 1.992 269 C HN 0.559 nan 8.230 nan 0.000 0.493 270 D N 0.725 120.959 120.400 -0.275 0.000 2.117 270 D HA -0.124 4.515 4.640 -0.002 0.000 0.198 270 D C 1.957 178.171 176.300 -0.143 0.000 0.982 270 D CA 0.882 54.820 54.000 -0.102 0.000 0.828 270 D CB -0.247 40.534 40.800 -0.032 0.000 0.967 270 D HN 0.300 nan 8.370 nan 0.000 0.464 271 L N 0.488 121.589 121.223 -0.204 0.000 2.017 271 L HA 0.042 4.381 4.340 -0.002 0.000 0.208 271 L C 2.168 178.930 176.870 -0.180 0.000 1.073 271 L CA 2.230 56.972 54.840 -0.162 0.000 0.745 271 L CB -1.148 40.818 42.059 -0.156 0.000 0.894 271 L HN 0.049 nan 8.230 nan 0.000 0.432 272 A N -0.508 122.121 122.820 -0.319 0.000 1.883 272 A HA -0.313 4.006 4.320 -0.002 0.000 0.217 272 A C 2.092 179.528 177.584 -0.247 0.000 1.186 272 A CA 1.985 53.829 52.037 -0.322 0.000 0.624 272 A CB -1.235 17.338 19.000 -0.712 0.000 0.822 272 A HN 0.630 nan 8.150 nan 0.000 0.444 273 D N -0.834 119.364 120.400 -0.338 0.000 2.116 273 D HA -0.196 4.443 4.640 -0.002 0.000 0.193 273 D C 2.156 178.412 176.300 -0.075 0.000 0.998 273 D CA 1.789 55.721 54.000 -0.115 0.000 0.836 273 D CB -0.113 40.684 40.800 -0.005 0.000 0.951 273 D HN 0.464 nan 8.370 nan 0.000 0.449 274 R N -0.084 120.367 120.500 -0.082 0.000 2.090 274 R HA -0.007 4.332 4.340 -0.002 0.000 0.228 274 R C 2.380 178.652 176.300 -0.046 0.000 1.110 274 R CA 0.817 56.880 56.100 -0.061 0.000 0.973 274 R CB -0.146 30.120 30.300 -0.056 0.000 0.869 274 R HN 0.316 nan 8.270 nan 0.000 0.440 275 E N 1.027 121.200 120.200 -0.046 0.000 2.097 275 E HA -0.215 4.134 4.350 -0.002 0.000 0.196 275 E C 2.089 178.691 176.600 0.003 0.000 1.000 275 E CA 1.131 57.518 56.400 -0.022 0.000 0.804 275 E CB -0.097 29.602 29.700 -0.000 0.000 0.740 275 E HN 0.315 nan 8.360 nan 0.000 0.454 276 L N 0.327 121.554 121.223 0.007 0.000 2.012 276 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 276 L C 2.602 179.468 176.870 -0.006 0.000 1.073 276 L CA 0.857 55.699 54.840 0.004 0.000 0.748 276 L CB -0.448 41.559 42.059 -0.086 0.000 0.891 276 L HN 0.020 nan 8.230 nan 0.000 0.431 277 V N -0.683 119.218 119.914 -0.022 0.000 2.282 277 V HA -0.318 3.801 4.120 -0.002 0.000 0.249 277 V C 2.382 178.479 176.094 0.004 0.000 1.057 277 V CA 1.872 64.162 62.300 -0.016 0.000 1.032 277 V CB -0.425 31.382 31.823 -0.026 0.000 0.645 277 V HN 0.232 nan 8.190 nan 0.000 0.447 278 V N -0.485 119.432 119.914 0.005 0.000 2.358 278 V HA -0.246 3.873 4.120 -0.002 0.000 0.246 278 V C 2.153 178.283 176.094 0.061 0.000 1.047 278 V CA 2.169 64.480 62.300 0.018 0.000 1.035 278 V CB -0.453 31.363 31.823 -0.012 0.000 0.658 278 V HN 0.442 nan 8.190 nan 0.000 0.452 279 I N -0.440 120.164 120.570 0.058 0.000 2.179 279 I HA -0.274 3.895 4.170 -0.002 0.000 0.242 279 I C 2.290 178.529 176.117 0.204 0.000 1.088 279 I CA 1.844 63.230 61.300 0.143 0.000 1.357 279 I CB -0.280 37.792 38.000 0.120 0.000 1.051 279 I HN 0.233 nan 8.210 nan 0.000 0.409 280 I N 0.522 121.148 120.570 0.093 0.000 2.208 280 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 280 I C 2.614 178.723 176.117 -0.013 0.000 1.097 280 I CA 1.755 63.080 61.300 0.041 0.000 1.363 280 I CB -0.763 37.251 38.000 0.023 0.000 1.051 280 I HN 0.268 nan 8.210 nan 0.000 0.413 281 G N -0.209 108.586 108.800 -0.008 0.000 2.402 281 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.216 281 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.216 281 G C 1.412 176.193 174.900 -0.198 0.000 1.162 281 G CA 0.560 45.613 45.100 -0.078 0.000 0.777 281 G HN 0.575 nan 8.290 nan 0.000 0.539 282 W N 1.912 123.056 121.300 -0.260 0.000 2.358 282 W HA 0.096 4.756 4.660 -0.001 0.000 0.303 282 W C 2.551 178.866 176.519 -0.340 0.000 1.208 282 W CA 1.965 59.143 57.345 -0.278 0.000 1.274 282 W CB -0.200 29.166 29.460 -0.157 0.000 1.138 282 W HN 0.227 nan 8.180 nan 0.000 0.515 283 A N 0.769 123.246 122.820 -0.573 0.000 2.024 283 A HA -0.246 4.073 4.320 -0.002 0.000 0.220 283 A C 1.922 178.916 177.584 -0.983 0.000 1.164 283 A CA 2.020 53.368 52.037 -1.148 0.000 0.643 283 A CB -0.761 17.593 19.000 -1.076 0.000 0.806 283 A HN 0.444 nan 8.150 nan 0.000 0.451 284 K N -1.143 118.926 120.400 -0.551 0.000 2.280 284 K HA -0.122 4.197 4.320 -0.002 0.000 0.202 284 K C 1.375 177.905 176.600 -0.117 0.000 1.047 284 K CA 1.171 57.333 56.287 -0.208 0.000 0.942 284 K CB -0.157 32.247 32.500 -0.160 0.000 0.739 284 K HN 0.601 nan 8.250 nan 0.000 0.457 285 H N -0.126 118.813 119.070 -0.218 0.000 2.548 285 H HA 0.134 4.689 4.556 -0.002 0.000 0.265 285 H C 0.330 175.623 175.328 -0.059 0.000 0.969 285 H CA 0.148 56.156 56.048 -0.067 0.000 1.155 285 H CB -0.120 29.572 29.762 -0.116 0.000 1.394 285 H HN 0.061 nan 8.280 nan 0.000 0.570 286 I N 3.848 124.286 120.570 -0.219 0.000 2.505 286 I HA 0.051 4.220 4.170 -0.002 0.000 0.287 286 I C -1.986 174.106 176.117 -0.043 0.000 1.104 286 I CA -1.727 59.452 61.300 -0.201 0.000 1.387 286 I CB 0.709 38.455 38.000 -0.423 0.000 1.404 286 I HN -0.201 nan 8.210 nan 0.000 0.528 287 P HA 0.005 nan 4.420 nan 0.000 0.261 287 P C 0.857 178.148 177.300 -0.014 0.000 1.183 287 P CA 0.752 63.805 63.100 -0.078 0.000 0.761 287 P CB 0.572 32.207 31.700 -0.109 0.000 0.785 288 G N 2.793 111.590 108.800 -0.005 0.000 2.241 288 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.244 288 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.244 288 G C 0.815 175.726 174.900 0.018 0.000 0.998 288 G CA 0.206 45.307 45.100 0.001 0.000 0.621 288 G HN 0.494 nan 8.290 nan 0.000 0.519 289 F N 3.115 123.016 119.950 -0.081 0.000 2.084 289 F HA 0.001 4.527 4.527 -0.001 0.000 0.296 289 F C 2.752 178.513 175.800 -0.065 0.000 1.111 289 F CA 2.708 60.659 58.000 -0.083 0.000 1.224 289 F CB -0.276 38.644 39.000 -0.132 0.000 0.991 289 F HN 0.382 nan 8.300 nan 0.000 0.471 290 S N -1.549 114.191 115.700 0.068 0.000 2.555 290 S HA -0.104 4.365 4.470 -0.002 0.000 0.230 290 S C 1.591 176.134 174.600 -0.095 0.000 0.978 290 S CA 1.115 59.304 58.200 -0.019 0.000 0.934 290 S CB -1.061 62.192 63.200 0.089 0.000 0.766 290 S HN 0.427 nan 8.310 nan 0.000 0.533 291 T N 2.337 116.833 114.554 -0.096 0.000 3.055 291 T HA 0.252 4.601 4.350 -0.002 0.000 0.265 291 T C 0.707 175.330 174.700 -0.128 0.000 1.111 291 T CA 0.200 62.247 62.100 -0.089 0.000 1.118 291 T CB -0.390 68.441 68.868 -0.062 0.000 0.909 291 T HN 0.342 nan 8.240 nan 0.000 0.501 292 L N 2.338 123.431 121.223 -0.216 0.000 2.476 292 L HA 0.172 4.511 4.340 -0.002 0.000 0.264 292 L C 1.063 177.817 176.870 -0.192 0.000 1.224 292 L CA -0.686 54.017 54.840 -0.228 0.000 0.821 292 L CB 0.102 41.942 42.059 -0.364 0.000 1.101 292 L HN 0.219 nan 8.230 nan 0.000 0.488 293 S N 0.791 116.407 115.700 -0.141 0.000 2.573 293 S HA 0.087 4.556 4.470 -0.002 0.000 0.277 293 S C 1.105 175.631 174.600 -0.124 0.000 1.346 293 S CA -0.617 57.520 58.200 -0.105 0.000 1.034 293 S CB 0.586 63.743 63.200 -0.070 0.000 0.879 293 S HN 0.566 nan 8.310 nan 0.000 0.528 294 L N 1.744 122.915 121.223 -0.086 0.000 2.127 294 L HA -0.164 4.175 4.340 -0.002 0.000 0.211 294 L C 2.938 179.778 176.870 -0.050 0.000 1.089 294 L CA 1.611 56.410 54.840 -0.067 0.000 0.757 294 L CB -1.023 41.014 42.059 -0.036 0.000 0.899 294 L HN 0.982 nan 8.230 nan 0.000 0.434 295 A N -0.161 122.633 122.820 -0.044 0.000 1.877 295 A HA -0.245 4.074 4.320 -0.002 0.000 0.216 295 A C 1.921 179.494 177.584 -0.019 0.000 1.186 295 A CA 2.096 54.118 52.037 -0.025 0.000 0.620 295 A CB -0.512 18.475 19.000 -0.022 0.000 0.822 295 A HN 0.344 nan 8.150 nan 0.000 0.443 296 D N -0.574 119.797 120.400 -0.048 0.000 2.144 296 D HA -0.102 4.537 4.640 -0.002 0.000 0.200 296 D C 2.235 178.491 176.300 -0.073 0.000 0.978 296 D CA 1.237 55.208 54.000 -0.049 0.000 0.833 296 D CB -0.409 40.343 40.800 -0.079 0.000 0.961 296 D HN 0.622 nan 8.370 nan 0.000 0.470 297 Q N -0.219 119.479 119.800 -0.171 0.000 2.096 297 Q HA -0.123 4.216 4.340 -0.002 0.000 0.204 297 Q C 2.192 178.271 176.000 0.132 0.000 0.982 297 Q CA 1.066 56.748 55.803 -0.200 0.000 0.850 297 Q CB -0.114 28.437 28.738 -0.311 0.000 0.901 297 Q HN 0.277 nan 8.270 nan 0.000 0.422 298 M N -0.217 119.430 119.600 0.078 0.000 2.200 298 M HA -0.139 4.340 4.480 -0.002 0.000 0.265 298 M C 2.074 178.447 176.300 0.122 0.000 1.066 298 M CA 1.052 56.414 55.300 0.103 0.000 1.127 298 M CB 0.204 32.835 32.600 0.052 0.000 1.379 298 M HN 0.072 nan 8.290 nan 0.000 0.420 299 S N 0.664 116.428 115.700 0.106 0.000 2.356 299 S HA -0.117 4.352 4.470 -0.002 0.000 0.223 299 S C 1.704 176.398 174.600 0.157 0.000 1.032 299 S CA 1.196 59.478 58.200 0.137 0.000 1.005 299 S CB -0.418 62.857 63.200 0.125 0.000 0.867 299 S HN 0.450 nan 8.310 nan 0.000 0.449 300 L N 0.735 122.056 121.223 0.164 0.000 2.056 300 L HA -0.066 4.273 4.340 -0.002 0.000 0.207 300 L C 2.268 179.277 176.870 0.231 0.000 1.078 300 L CA 0.963 55.919 54.840 0.193 0.000 0.749 300 L CB -0.596 41.609 42.059 0.244 0.000 0.901 300 L HN 0.277 nan 8.230 nan 0.000 0.433 301 L N -0.631 120.750 121.223 0.264 0.000 2.046 301 L HA -0.234 4.105 4.340 -0.002 0.000 0.208 301 L C 2.725 179.797 176.870 0.336 0.000 1.077 301 L CA 1.340 56.343 54.840 0.271 0.000 0.747 301 L CB -0.453 41.742 42.059 0.227 0.000 0.896 301 L HN 0.302 nan 8.230 nan 0.000 0.432 302 Q N -0.968 118.996 119.800 0.272 0.000 2.170 302 Q HA -0.178 4.161 4.340 -0.002 0.000 0.203 302 Q C 2.364 178.599 176.000 0.392 0.000 0.976 302 Q CA 1.625 57.620 55.803 0.320 0.000 0.858 302 Q CB -0.017 28.839 28.738 0.196 0.000 0.907 302 Q HN 0.414 nan 8.270 nan 0.000 0.433 303 S N -0.319 115.533 115.700 0.253 0.000 2.406 303 S HA 0.032 4.501 4.470 -0.002 0.000 0.224 303 S C 1.711 176.353 174.600 0.070 0.000 1.030 303 S CA 0.827 59.112 58.200 0.142 0.000 0.958 303 S CB 0.174 63.431 63.200 0.095 0.000 0.811 303 S HN 0.445 nan 8.310 nan 0.000 0.489 304 A N 1.233 124.130 122.820 0.129 0.000 2.197 304 A HA 0.124 4.443 4.320 -0.002 0.000 0.210 304 A C 1.792 179.401 177.584 0.042 0.000 1.180 304 A CA 0.015 52.092 52.037 0.066 0.000 0.846 304 A CB -0.612 18.462 19.000 0.124 0.000 0.884 304 A HN 0.796 nan 8.150 nan 0.000 0.487 305 W N -0.657 120.687 121.300 0.072 0.000 2.321 305 W HA -0.261 4.398 4.660 -0.002 0.000 0.306 305 W C 1.465 178.019 176.519 0.057 0.000 1.217 305 W CA 1.749 59.134 57.345 0.066 0.000 1.257 305 W CB -1.044 28.460 29.460 0.072 0.000 1.145 305 W HN 0.352 nan 8.180 nan 0.000 0.509 306 M N 1.878 120.931 119.600 -0.912 0.000 2.254 306 M HA -0.061 4.418 4.480 -0.002 0.000 0.265 306 M C 2.051 178.180 176.300 -0.285 0.000 1.066 306 M CA 1.914 56.742 55.300 -0.786 0.000 1.123 306 M CB -0.624 31.317 32.600 -1.097 0.000 1.388 306 M HN 0.028 nan 8.290 nan 0.000 0.425 307 E N -0.075 119.997 120.200 -0.214 0.000 2.051 307 E HA -0.196 4.153 4.350 -0.002 0.000 0.192 307 E C 1.977 178.555 176.600 -0.037 0.000 0.991 307 E CA 1.831 58.181 56.400 -0.085 0.000 0.799 307 E CB -0.362 29.309 29.700 -0.049 0.000 0.748 307 E HN 0.554 nan 8.360 nan 0.000 0.449 308 I N 0.694 121.247 120.570 -0.027 0.000 2.226 308 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 308 I C 2.412 178.498 176.117 -0.051 0.000 1.100 308 I CA 0.510 61.778 61.300 -0.054 0.000 1.374 308 I CB -0.169 37.797 38.000 -0.055 0.000 1.057 308 I HN 0.134 nan 8.210 nan 0.000 0.413 309 L N 0.931 122.154 121.223 -0.001 0.000 1.989 309 L HA -0.211 4.128 4.340 -0.002 0.000 0.211 309 L C 2.343 179.206 176.870 -0.011 0.000 1.071 309 L CA 1.951 56.805 54.840 0.024 0.000 0.749 309 L CB -0.515 41.611 42.059 0.111 0.000 0.890 309 L HN 0.127 nan 8.230 nan 0.000 0.431 310 I N -1.221 119.335 120.570 -0.022 0.000 2.226 310 I HA -0.289 3.880 4.170 -0.002 0.000 0.245 310 I C 2.310 178.413 176.117 -0.024 0.000 1.100 310 I CA 0.981 62.257 61.300 -0.040 0.000 1.374 310 I CB -0.285 37.702 38.000 -0.022 0.000 1.057 310 I HN 0.315 nan 8.210 nan 0.000 0.413 311 L N 1.019 122.262 121.223 0.032 0.000 2.131 311 L HA -0.110 4.230 4.340 -0.002 0.000 0.210 311 L C 2.314 179.270 176.870 0.142 0.000 1.092 311 L CA 1.972 56.882 54.840 0.115 0.000 0.759 311 L CB -1.300 40.855 42.059 0.158 0.000 0.903 311 L HN 0.205 nan 8.230 nan 0.000 0.435 312 G N -1.362 107.502 108.800 0.106 0.000 2.433 312 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.216 312 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.216 312 G C 1.581 176.420 174.900 -0.101 0.000 1.186 312 G CA 1.077 46.210 45.100 0.056 0.000 0.779 312 G HN 0.299 nan 8.290 nan 0.000 0.543 313 V N 0.477 120.300 119.914 -0.152 0.000 2.332 313 V HA -0.196 3.923 4.120 -0.002 0.000 0.248 313 V C 3.008 178.952 176.094 -0.251 0.000 1.055 313 V CA 1.546 63.676 62.300 -0.284 0.000 1.038 313 V CB -0.616 30.897 31.823 -0.517 0.000 0.651 313 V HN 0.235 nan 8.190 nan 0.000 0.450 314 V N -0.968 118.845 119.914 -0.169 0.000 2.233 314 V HA -0.329 3.790 4.120 -0.002 0.000 0.247 314 V C 2.222 178.213 176.094 -0.170 0.000 1.050 314 V CA 2.713 64.950 62.300 -0.105 0.000 1.010 314 V CB -0.738 31.105 31.823 0.034 0.000 0.637 314 V HN 0.642 nan 8.190 nan 0.000 0.444 315 Y N 1.212 121.261 120.300 -0.417 0.000 2.128 315 Y HA -0.255 4.294 4.550 -0.001 0.000 0.284 315 Y C 2.688 178.350 175.900 -0.397 0.000 1.154 315 Y CA 1.860 59.586 58.100 -0.624 0.000 1.149 315 Y CB -0.277 37.280 38.460 -1.505 0.000 0.976 315 Y HN 0.130 nan 8.280 nan 0.000 0.505 316 R N -0.785 119.518 120.500 -0.327 0.000 2.193 316 R HA -0.098 4.241 4.340 -0.002 0.000 0.229 316 R C 1.831 177.963 176.300 -0.281 0.000 1.110 316 R CA 1.331 57.264 56.100 -0.280 0.000 0.988 316 R CB -0.312 29.867 30.300 -0.201 0.000 0.871 316 R HN 0.226 nan 8.270 nan 0.000 0.458 317 S N 0.623 116.161 115.700 -0.270 0.000 2.575 317 S HA 0.153 4.622 4.470 -0.002 0.000 0.215 317 S C 1.636 176.236 174.600 -0.000 0.000 0.966 317 S CA -0.066 58.018 58.200 -0.192 0.000 0.911 317 S CB 0.178 63.258 63.200 -0.199 0.000 0.780 317 S HN 0.198 nan 8.310 nan 0.000 0.514 318 L N 1.780 122.940 121.223 -0.105 0.000 2.046 318 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 318 L C 2.335 179.201 176.870 -0.006 0.000 1.077 318 L CA 1.382 56.169 54.840 -0.088 0.000 0.747 318 L CB -0.543 41.368 42.059 -0.246 0.000 0.896 318 L HN 0.412 nan 8.230 nan 0.000 0.432 319 S N -1.488 114.233 115.700 0.035 0.000 2.671 319 S HA 0.148 4.617 4.470 -0.002 0.000 0.220 319 S C 0.206 174.688 174.600 -0.198 0.000 0.951 319 S CA -0.447 57.705 58.200 -0.079 0.000 0.932 319 S CB -0.378 62.726 63.200 -0.160 0.000 0.777 319 S HN 0.051 nan 8.310 nan 0.000 0.508 320 F N 1.430 121.331 119.950 -0.082 0.000 2.557 320 F HA 0.623 5.149 4.527 -0.002 0.000 0.336 320 F C 0.595 176.367 175.800 -0.047 0.000 1.058 320 F CA -1.204 56.761 58.000 -0.060 0.000 0.988 320 F CB 0.996 39.960 39.000 -0.061 0.000 1.275 320 F HN -0.025 nan 8.300 nan 0.000 0.488 321 E N 1.228 121.514 120.200 0.144 0.000 2.145 321 E HA 0.184 4.533 4.350 -0.002 0.000 0.262 321 E C -0.998 175.646 176.600 0.073 0.000 0.883 321 E CA -0.184 56.258 56.400 0.070 0.000 0.748 321 E CB 1.196 30.910 29.700 0.024 0.000 1.140 321 E HN 0.566 nan 8.360 nan 0.000 0.417 322 D N 1.980 122.410 120.400 0.051 0.000 2.911 322 D HA -0.195 4.444 4.640 -0.002 0.000 0.227 322 D C -0.405 175.916 176.300 0.035 0.000 1.164 322 D CA 1.281 55.300 54.000 0.033 0.000 0.782 322 D CB -0.632 40.181 40.800 0.022 0.000 1.094 322 D HN 0.530 nan 8.370 nan 0.000 0.425 323 E N -0.432 119.795 120.200 0.046 0.000 2.293 323 E HA 0.582 4.931 4.350 -0.002 0.000 0.270 323 E C -0.178 176.386 176.600 -0.060 0.000 0.879 323 E CA -0.760 55.648 56.400 0.013 0.000 0.756 323 E CB 2.142 31.878 29.700 0.060 0.000 1.208 323 E HN -0.011 nan 8.360 nan 0.000 0.428 324 L N 2.776 123.958 121.223 -0.068 0.000 2.294 324 L HA 0.327 4.666 4.340 -0.002 0.000 0.283 324 L C -0.456 176.331 176.870 -0.137 0.000 1.015 324 L CA -0.884 53.891 54.840 -0.108 0.000 0.831 324 L CB 1.485 43.542 42.059 -0.002 0.000 1.217 324 L HN 0.339 nan 8.230 nan 0.000 0.420 325 V N 4.561 124.284 119.914 -0.317 0.000 2.149 325 V HA -0.047 4.072 4.120 -0.002 0.000 0.245 325 V C 0.863 176.869 176.094 -0.147 0.000 1.349 325 V CA 0.122 62.238 62.300 -0.307 0.000 1.289 325 V CB -0.780 30.722 31.823 -0.535 0.000 1.401 325 V HN 0.657 nan 8.190 nan 0.000 0.501 326 Y N 2.332 122.606 120.300 -0.042 0.000 2.274 326 Y HA 0.118 4.667 4.550 -0.002 0.000 0.290 326 Y C 1.389 177.288 175.900 -0.002 0.000 1.145 326 Y CA 1.389 59.501 58.100 0.020 0.000 1.203 326 Y CB 0.309 38.847 38.460 0.130 0.000 0.984 326 Y HN 0.642 nan 8.280 nan 0.000 0.533 327 A N -1.472 121.450 122.820 0.170 0.000 2.599 327 A HA 0.365 4.684 4.320 -0.002 0.000 0.290 327 A C -0.141 177.484 177.584 0.067 0.000 1.101 327 A CA -0.439 51.638 52.037 0.067 0.000 0.674 327 A CB 0.257 19.312 19.000 0.090 0.000 1.277 327 A HN 0.002 nan 8.150 nan 0.000 0.419 328 D N 0.411 120.849 120.400 0.064 0.000 2.182 328 D HA -0.100 4.539 4.640 -0.002 0.000 0.201 328 D C 0.841 177.239 176.300 0.163 0.000 0.986 328 D CA 2.149 56.222 54.000 0.121 0.000 0.847 328 D CB 0.159 41.088 40.800 0.215 0.000 0.942 328 D HN 0.633 nan 8.370 nan 0.000 0.467 329 D N -1.726 118.816 120.400 0.237 0.000 2.368 329 D HA -0.068 4.571 4.640 -0.002 0.000 0.218 329 D C -0.464 175.975 176.300 0.232 0.000 1.112 329 D CA -0.389 53.732 54.000 0.202 0.000 0.834 329 D CB -0.486 40.443 40.800 0.215 0.000 0.953 329 D HN 0.201 nan 8.370 nan 0.000 0.505 330 Y N 0.866 121.201 120.300 0.057 0.000 2.520 330 Y HA 0.353 4.902 4.550 -0.002 0.000 0.339 330 Y C -1.238 174.683 175.900 0.034 0.000 1.113 330 Y CA -0.844 57.280 58.100 0.039 0.000 1.255 330 Y CB 0.369 38.852 38.460 0.039 0.000 1.099 330 Y HN -0.167 nan 8.280 nan 0.000 0.628 331 I N 6.022 126.471 120.570 -0.201 0.000 2.321 331 I HA 0.408 4.577 4.170 -0.002 0.000 0.291 331 I C -0.277 175.693 176.117 -0.245 0.000 0.998 331 I CA -0.691 60.503 61.300 -0.177 0.000 1.227 331 I CB 1.175 39.078 38.000 -0.163 0.000 1.368 331 I HN 0.416 nan 8.210 nan 0.000 0.466 332 M N 4.480 124.001 119.600 -0.131 0.000 2.227 332 M HA 0.545 5.024 4.480 -0.002 0.000 0.335 332 M C -1.163 175.115 176.300 -0.037 0.000 1.053 332 M CA -0.826 54.405 55.300 -0.115 0.000 0.973 332 M CB 1.650 34.208 32.600 -0.071 0.000 1.623 332 M HN 0.406 nan 8.290 nan 0.000 0.434 333 D N 1.543 121.918 120.400 -0.042 0.000 2.529 333 D HA 0.168 4.807 4.640 -0.002 0.000 0.273 333 D C 0.538 176.835 176.300 -0.005 0.000 1.197 333 D CA -0.476 53.516 54.000 -0.012 0.000 1.070 333 D CB 0.724 41.519 40.800 -0.009 0.000 1.134 333 D HN 0.834 nan 8.370 nan 0.000 0.590 334 E N -0.702 119.499 120.200 0.001 0.000 2.058 334 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 334 E C 1.009 177.608 176.600 -0.001 0.000 0.997 334 E CA 1.559 57.961 56.400 0.003 0.000 0.801 334 E CB 0.034 29.736 29.700 0.003 0.000 0.746 334 E HN 0.378 nan 8.360 nan 0.000 0.450 335 D N 0.254 120.651 120.400 -0.005 0.000 2.104 335 D HA -0.185 4.454 4.640 -0.002 0.000 0.194 335 D C 2.016 178.312 176.300 -0.008 0.000 0.994 335 D CA 1.111 55.107 54.000 -0.006 0.000 0.830 335 D CB -0.344 40.451 40.800 -0.008 0.000 0.959 335 D HN 0.308 nan 8.370 nan 0.000 0.452 336 Q N 0.226 120.015 119.800 -0.017 0.000 2.124 336 Q HA -0.075 4.264 4.340 -0.002 0.000 0.202 336 Q C 2.310 178.307 176.000 -0.005 0.000 0.977 336 Q CA 1.190 56.980 55.803 -0.022 0.000 0.850 336 Q CB -0.010 28.690 28.738 -0.063 0.000 0.901 336 Q HN 0.125 nan 8.270 nan 0.000 0.429 337 S N 0.845 116.544 115.700 -0.001 0.000 2.356 337 S HA -0.157 4.312 4.470 -0.002 0.000 0.223 337 S C 1.727 176.326 174.600 -0.001 0.000 1.032 337 S CA 1.182 59.385 58.200 0.005 0.000 1.005 337 S CB -0.115 63.093 63.200 0.013 0.000 0.867 337 S HN 0.278 nan 8.310 nan 0.000 0.449 338 K N 0.626 121.026 120.400 0.001 0.000 2.044 338 K HA -0.138 4.181 4.320 -0.002 0.000 0.210 338 K C 2.128 178.732 176.600 0.006 0.000 1.049 338 K CA 1.337 57.626 56.287 0.003 0.000 0.927 338 K CB -0.474 32.028 32.500 0.002 0.000 0.713 338 K HN 0.177 nan 8.250 nan 0.000 0.443 339 L N 1.031 122.258 121.223 0.007 0.000 2.012 339 L HA -0.152 4.187 4.340 -0.002 0.000 0.210 339 L C 2.034 178.914 176.870 0.017 0.000 1.073 339 L CA 2.048 56.894 54.840 0.011 0.000 0.748 339 L CB -0.726 41.339 42.059 0.011 0.000 0.891 339 L HN 0.142 nan 8.230 nan 0.000 0.431 340 A N -1.173 121.658 122.820 0.018 0.000 2.206 340 A HA 0.340 4.659 4.320 -0.002 0.000 0.211 340 A C 1.699 179.297 177.584 0.024 0.000 1.158 340 A CA 0.745 52.795 52.037 0.022 0.000 0.761 340 A CB -1.043 17.971 19.000 0.023 0.000 0.801 340 A HN 1.012 nan 8.150 nan 0.000 0.473 341 G N -1.440 107.373 108.800 0.023 0.000 2.147 341 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.244 341 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.244 341 G C 0.345 175.262 174.900 0.029 0.000 1.005 341 G CA 0.419 45.549 45.100 0.049 0.000 0.713 341 G HN 0.595 nan 8.290 nan 0.000 0.515 342 L N -0.503 120.685 121.223 -0.058 0.000 3.014 342 L HA 0.361 4.701 4.340 -0.002 0.000 0.263 342 L C 2.204 179.013 176.870 -0.102 0.000 1.207 342 L CA -0.348 54.379 54.840 -0.188 0.000 1.017 342 L CB 0.294 42.238 42.059 -0.191 0.000 1.360 342 L HN 0.216 nan 8.230 nan 0.000 0.560 343 L N 0.361 121.557 121.223 -0.044 0.000 2.012 343 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 343 L C 2.016 178.871 176.870 -0.025 0.000 1.073 343 L CA 2.060 56.887 54.840 -0.021 0.000 0.748 343 L CB -0.305 41.750 42.059 -0.006 0.000 0.891 343 L HN 0.280 nan 8.230 nan 0.000 0.431 344 D N -0.739 119.642 120.400 -0.032 0.000 2.117 344 D HA -0.184 4.455 4.640 -0.002 0.000 0.198 344 D C 2.174 178.452 176.300 -0.038 0.000 0.982 344 D CA 1.542 55.529 54.000 -0.023 0.000 0.828 344 D CB -0.212 40.586 40.800 -0.003 0.000 0.967 344 D HN 0.336 nan 8.370 nan 0.000 0.464 345 L N 1.674 122.842 121.223 -0.092 0.000 1.994 345 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 345 L C 1.559 178.418 176.870 -0.018 0.000 1.071 345 L CA 1.762 56.552 54.840 -0.084 0.000 0.745 345 L CB -0.776 41.160 42.059 -0.205 0.000 0.892 345 L HN -0.146 nan 8.230 nan 0.000 0.431 346 N N 0.070 118.768 118.700 -0.004 0.000 2.309 346 N HA -0.135 4.604 4.740 -0.002 0.000 0.182 346 N C 1.549 177.070 175.510 0.018 0.000 1.018 346 N CA 1.005 54.083 53.050 0.046 0.000 0.876 346 N CB -0.546 37.991 38.487 0.083 0.000 0.972 346 N HN 0.421 nan 8.380 nan 0.000 0.434 347 N N 0.800 119.502 118.700 0.002 0.000 2.244 347 N HA -0.021 4.718 4.740 -0.002 0.000 0.183 347 N C 1.550 177.056 175.510 -0.007 0.000 1.016 347 N CA 0.973 54.021 53.050 -0.002 0.000 0.866 347 N CB -0.323 38.161 38.487 -0.005 0.000 0.980 347 N HN 0.229 nan 8.380 nan 0.000 0.430 348 A N 0.942 123.757 122.820 -0.008 0.000 1.898 348 A HA -0.019 4.300 4.320 -0.002 0.000 0.216 348 A C 2.279 179.855 177.584 -0.013 0.000 1.181 348 A CA 0.779 52.809 52.037 -0.012 0.000 0.620 348 A CB -0.587 18.408 19.000 -0.008 0.000 0.819 348 A HN 0.201 nan 8.150 nan 0.000 0.442 349 I N -0.470 120.096 120.570 -0.006 0.000 2.226 349 I HA -0.253 3.917 4.170 -0.002 0.000 0.245 349 I C 2.338 178.443 176.117 -0.020 0.000 1.100 349 I CA 1.070 62.361 61.300 -0.014 0.000 1.374 349 I CB -0.286 37.699 38.000 -0.026 0.000 1.057 349 I HN 0.276 nan 8.210 nan 0.000 0.413 350 L N 0.063 121.276 121.223 -0.015 0.000 2.191 350 L HA -0.245 4.094 4.340 -0.002 0.000 0.212 350 L C 2.629 179.487 176.870 -0.021 0.000 1.103 350 L CA 1.203 56.035 54.840 -0.014 0.000 0.769 350 L CB -0.403 41.652 42.059 -0.006 0.000 0.908 350 L HN 0.341 nan 8.230 nan 0.000 0.438 351 Q N -0.580 119.203 119.800 -0.028 0.000 2.124 351 Q HA -0.248 4.091 4.340 -0.002 0.000 0.202 351 Q C 2.160 178.115 176.000 -0.076 0.000 0.977 351 Q CA 1.356 57.132 55.803 -0.044 0.000 0.850 351 Q CB 0.071 28.784 28.738 -0.041 0.000 0.901 351 Q HN 0.318 nan 8.270 nan 0.000 0.429 352 L N -0.641 120.539 121.223 -0.070 0.000 2.044 352 L HA -0.107 4.232 4.340 -0.002 0.000 0.205 352 L C 2.166 178.983 176.870 -0.088 0.000 1.075 352 L CA 1.203 55.973 54.840 -0.117 0.000 0.747 352 L CB -0.741 41.302 42.059 -0.026 0.000 0.903 352 L HN 0.055 nan 8.230 nan 0.000 0.435 353 V N 0.026 119.949 119.914 0.015 0.000 2.287 353 V HA -0.360 3.759 4.120 -0.002 0.000 0.248 353 V C 2.626 178.738 176.094 0.030 0.000 1.053 353 V CA 2.107 64.445 62.300 0.064 0.000 1.027 353 V CB -0.697 31.138 31.823 0.020 0.000 0.646 353 V HN 0.509 nan 8.190 nan 0.000 0.447 354 K N 0.292 120.683 120.400 -0.015 0.000 2.074 354 K HA -0.309 4.010 4.320 -0.002 0.000 0.209 354 K C 2.254 178.830 176.600 -0.040 0.000 1.048 354 K CA 2.307 58.581 56.287 -0.021 0.000 0.926 354 K CB -0.174 32.308 32.500 -0.030 0.000 0.713 354 K HN 0.380 nan 8.250 nan 0.000 0.444 355 K N -0.644 119.689 120.400 -0.112 0.000 2.057 355 K HA -0.146 4.173 4.320 -0.002 0.000 0.206 355 K C 1.967 178.497 176.600 -0.116 0.000 1.050 355 K CA 1.441 57.629 56.287 -0.165 0.000 0.935 355 K CB -0.145 32.180 32.500 -0.293 0.000 0.715 355 K HN 0.148 nan 8.250 nan 0.000 0.439 356 Y N 1.168 121.469 120.300 0.003 0.000 2.293 356 Y HA -0.071 4.478 4.550 -0.002 0.000 0.291 356 Y C 1.938 177.840 175.900 0.004 0.000 1.137 356 Y CA 0.962 59.069 58.100 0.012 0.000 1.202 356 Y CB -0.134 38.338 38.460 0.019 0.000 0.990 356 Y HN 0.001 nan 8.280 nan 0.000 0.537 357 K N -0.251 120.231 120.400 0.136 0.000 2.063 357 K HA -0.162 4.157 4.320 -0.002 0.000 0.208 357 K C 2.220 178.852 176.600 0.052 0.000 1.048 357 K CA 1.661 57.989 56.287 0.068 0.000 0.928 357 K CB -0.306 32.215 32.500 0.035 0.000 0.713 357 K HN 0.202 nan 8.250 nan 0.000 0.442 358 S N 1.241 116.964 115.700 0.038 0.000 2.359 358 S HA -0.126 4.343 4.470 -0.002 0.000 0.224 358 S C 1.812 176.434 174.600 0.038 0.000 1.035 358 S CA 1.439 59.654 58.200 0.025 0.000 1.018 358 S CB -0.112 63.091 63.200 0.005 0.000 0.876 358 S HN 0.304 nan 8.310 nan 0.000 0.448 359 M N 0.540 120.177 119.600 0.061 0.000 2.618 359 M HA 0.140 4.619 4.480 -0.002 0.000 0.240 359 M C -0.284 176.059 176.300 0.071 0.000 1.123 359 M CA 0.382 55.721 55.300 0.064 0.000 1.060 359 M CB -0.149 32.509 32.600 0.097 0.000 1.535 359 M HN 0.088 nan 8.290 nan 0.000 0.507 360 K N 1.640 122.090 120.400 0.084 0.000 3.419 360 K HA -0.162 4.157 4.320 -0.002 0.000 0.272 360 K C -0.498 176.168 176.600 0.111 0.000 0.973 360 K CA -0.032 56.307 56.287 0.086 0.000 0.749 360 K CB -1.915 30.634 32.500 0.081 0.000 1.403 360 K HN 0.242 nan 8.250 nan 0.000 0.456 361 L N 1.719 123.018 121.223 0.126 0.000 2.578 361 L HA -0.047 4.292 4.340 -0.002 0.000 0.279 361 L C 0.530 177.503 176.870 0.171 0.000 1.227 361 L CA 1.083 55.998 54.840 0.125 0.000 0.900 361 L CB 0.379 42.463 42.059 0.041 0.000 1.144 361 L HN 0.183 nan 8.230 nan 0.000 0.496 362 E N 3.693 124.007 120.200 0.190 0.000 2.227 362 E HA 0.177 4.526 4.350 -0.002 0.000 0.268 362 E C 0.231 176.930 176.600 0.165 0.000 0.990 362 E CA -0.688 55.844 56.400 0.220 0.000 0.856 362 E CB 1.444 31.308 29.700 0.272 0.000 1.159 362 E HN 0.559 nan 8.360 nan 0.000 0.401 363 K N 1.250 121.737 120.400 0.145 0.000 2.097 363 K HA -0.218 4.101 4.320 -0.002 0.000 0.206 363 K C 1.228 177.767 176.600 -0.101 0.000 1.049 363 K CA 1.579 57.836 56.287 -0.050 0.000 0.933 363 K CB 0.146 32.654 32.500 0.013 0.000 0.717 363 K HN 0.384 nan 8.250 nan 0.000 0.442 364 E N 0.818 120.942 120.200 -0.126 0.000 2.130 364 E HA -0.209 4.140 4.350 -0.002 0.000 0.196 364 E C 1.726 178.100 176.600 -0.377 0.000 0.998 364 E CA 1.869 58.074 56.400 -0.325 0.000 0.806 364 E CB 0.012 29.338 29.700 -0.622 0.000 0.738 364 E HN 0.449 nan 8.360 nan 0.000 0.459 365 E N -0.571 119.477 120.200 -0.254 0.000 2.076 365 E HA -0.102 4.247 4.350 -0.002 0.000 0.190 365 E C 1.786 178.330 176.600 -0.093 0.000 0.979 365 E CA 0.539 56.853 56.400 -0.143 0.000 0.807 365 E CB -0.209 29.491 29.700 -0.001 0.000 0.761 365 E HN 0.214 nan 8.360 nan 0.000 0.454 366 F N 2.400 122.190 119.950 -0.266 0.000 2.043 366 F HA -0.265 4.262 4.527 -0.001 0.000 0.297 366 F C 2.199 177.840 175.800 -0.264 0.000 1.121 366 F CA 1.798 59.593 58.000 -0.342 0.000 1.199 366 F CB -0.835 37.787 39.000 -0.631 0.000 0.968 366 F HN -0.073 nan 8.300 nan 0.000 0.478 367 V N -1.872 117.635 119.914 -0.678 0.000 2.407 367 V HA -0.207 3.912 4.120 -0.002 0.000 0.248 367 V C 2.053 177.980 176.094 -0.279 0.000 1.055 367 V CA 2.386 64.300 62.300 -0.644 0.000 1.049 367 V CB -1.795 29.807 31.823 -0.369 0.000 0.662 367 V HN 0.469 nan 8.190 nan 0.000 0.455 368 T N 0.930 115.368 114.554 -0.195 0.000 2.777 368 T HA 0.049 4.398 4.350 -0.002 0.000 0.266 368 T C 1.963 176.634 174.700 -0.048 0.000 1.040 368 T CA 1.837 63.886 62.100 -0.086 0.000 1.141 368 T CB -0.376 68.447 68.868 -0.076 0.000 0.868 368 T HN 0.385 nan 8.240 nan 0.000 0.444 369 L N 0.541 121.722 121.223 -0.069 0.000 2.079 369 L HA -0.143 4.196 4.340 -0.002 0.000 0.210 369 L C 2.718 179.573 176.870 -0.024 0.000 1.081 369 L CA 1.411 56.239 54.840 -0.021 0.000 0.752 369 L CB -0.392 41.667 42.059 0.001 0.000 0.896 369 L HN 0.235 nan 8.230 nan 0.000 0.433 370 K N -0.247 120.081 120.400 -0.121 0.000 2.057 370 K HA -0.189 4.130 4.320 -0.002 0.000 0.207 370 K C 2.111 178.806 176.600 0.158 0.000 1.049 370 K CA 1.425 57.654 56.287 -0.097 0.000 0.931 370 K CB -0.085 32.159 32.500 -0.427 0.000 0.714 370 K HN 0.308 nan 8.250 nan 0.000 0.440 371 A N 0.873 123.801 122.820 0.180 0.000 1.873 371 A HA -0.107 4.212 4.320 -0.002 0.000 0.215 371 A C 2.057 179.692 177.584 0.085 0.000 1.186 371 A CA 1.266 53.392 52.037 0.149 0.000 0.616 371 A CB -0.523 18.504 19.000 0.046 0.000 0.823 371 A HN 0.276 nan 8.150 nan 0.000 0.442 372 I N -0.019 120.588 120.570 0.061 0.000 2.208 372 I HA -0.308 3.861 4.170 -0.002 0.000 0.245 372 I C 2.967 179.116 176.117 0.055 0.000 1.097 372 I CA 1.055 62.386 61.300 0.051 0.000 1.363 372 I CB -0.336 37.687 38.000 0.038 0.000 1.051 372 I HN 0.359 nan 8.210 nan 0.000 0.413 373 A N 0.628 123.484 122.820 0.060 0.000 1.917 373 A HA -0.246 4.073 4.320 -0.002 0.000 0.219 373 A C 2.257 179.888 177.584 0.077 0.000 1.182 373 A CA 1.829 53.901 52.037 0.059 0.000 0.633 373 A CB -0.795 18.237 19.000 0.053 0.000 0.819 373 A HN 0.404 nan 8.150 nan 0.000 0.448 374 L N -0.450 120.840 121.223 0.112 0.000 2.005 374 L HA 0.022 4.361 4.340 -0.002 0.000 0.207 374 L C 2.703 179.647 176.870 0.123 0.000 1.072 374 L CA 2.255 57.174 54.840 0.132 0.000 0.744 374 L CB -0.851 41.291 42.059 0.138 0.000 0.895 374 L HN 0.316 nan 8.230 nan 0.000 0.433 375 A N -0.634 122.249 122.820 0.105 0.000 1.933 375 A HA -0.229 4.090 4.320 -0.002 0.000 0.218 375 A C 1.873 179.497 177.584 0.068 0.000 1.175 375 A CA 1.818 53.913 52.037 0.097 0.000 0.628 375 A CB -0.830 18.217 19.000 0.079 0.000 0.814 375 A HN 0.589 nan 8.150 nan 0.000 0.444 376 N N -0.263 118.469 118.700 0.053 0.000 2.378 376 N HA 0.036 4.775 4.740 -0.002 0.000 0.243 376 N C 1.118 176.646 175.510 0.029 0.000 1.137 376 N CA 0.714 53.783 53.050 0.030 0.000 0.862 376 N CB -0.140 38.355 38.487 0.013 0.000 1.116 376 N HN 0.390 nan 8.380 nan 0.000 0.499 377 S N -1.048 114.679 115.700 0.045 0.000 2.527 377 S HA -0.009 4.460 4.470 -0.002 0.000 0.222 377 S C 0.153 174.767 174.600 0.023 0.000 0.985 377 S CA 0.059 58.284 58.200 0.042 0.000 0.921 377 S CB 0.010 63.255 63.200 0.073 0.000 0.772 377 S HN 0.275 nan 8.310 nan 0.000 0.529 378 D N 1.401 121.810 120.400 0.016 0.000 2.746 378 D HA -0.132 4.507 4.640 -0.002 0.000 0.236 378 D C -0.248 176.039 176.300 -0.021 0.000 1.129 378 D CA 0.978 54.975 54.000 -0.004 0.000 0.691 378 D CB -1.711 39.083 40.800 -0.012 0.000 1.077 378 D HN 0.550 nan 8.370 nan 0.000 0.432 379 S N -0.620 115.074 115.700 -0.009 0.000 2.549 379 S HA 0.223 4.692 4.470 -0.002 0.000 0.279 379 S C 1.757 176.293 174.600 -0.106 0.000 1.321 379 S CA -0.345 57.831 58.200 -0.040 0.000 1.054 379 S CB 0.863 64.081 63.200 0.030 0.000 0.899 379 S HN 0.213 nan 8.310 nan 0.000 0.497 380 M N 3.360 122.802 119.600 -0.264 0.000 2.394 380 M HA -0.029 4.450 4.480 -0.002 0.000 0.264 380 M C 0.626 176.789 176.300 -0.229 0.000 1.073 380 M CA 0.995 56.113 55.300 -0.303 0.000 1.111 380 M CB -0.306 32.019 32.600 -0.458 0.000 1.401 380 M HN 0.693 nan 8.290 nan 0.000 0.448 381 H N -0.384 118.693 119.070 0.012 0.000 2.519 381 H HA 0.348 4.903 4.556 -0.002 0.000 0.289 381 H C 0.147 175.477 175.328 0.004 0.000 1.040 381 H CA -0.033 56.020 56.048 0.008 0.000 1.165 381 H CB -0.463 29.306 29.762 0.012 0.000 1.462 381 H HN 0.298 nan 8.280 nan 0.000 0.555 382 I N 1.255 121.869 120.570 0.073 0.000 2.575 382 I HA -0.052 4.118 4.170 -0.002 0.000 0.285 382 I C 1.254 177.389 176.117 0.029 0.000 1.085 382 I CA 0.330 61.655 61.300 0.042 0.000 1.403 382 I CB 1.308 39.319 38.000 0.019 0.000 1.409 382 I HN 0.189 nan 8.210 nan 0.000 0.557 383 E N 2.503 122.712 120.200 0.015 0.000 2.134 383 E HA -0.034 4.315 4.350 -0.002 0.000 0.194 383 E C -0.017 176.581 176.600 -0.004 0.000 0.937 383 E CA 0.265 56.668 56.400 0.006 0.000 0.874 383 E CB 0.213 29.912 29.700 -0.001 0.000 0.853 383 E HN 0.492 nan 8.360 nan 0.000 0.471 384 D N 1.457 121.849 120.400 -0.014 0.000 2.524 384 D HA 0.080 4.719 4.640 -0.002 0.000 0.222 384 D C 0.816 177.107 176.300 -0.015 0.000 1.142 384 D CA -0.116 53.873 54.000 -0.018 0.000 0.973 384 D CB 0.915 41.697 40.800 -0.030 0.000 1.025 384 D HN -0.160 nan 8.370 nan 0.000 0.519 385 V N 2.968 122.877 119.914 -0.007 0.000 2.343 385 V HA -0.224 3.895 4.120 -0.002 0.000 0.247 385 V C 2.167 178.259 176.094 -0.003 0.000 1.051 385 V CA 1.634 63.932 62.300 -0.004 0.000 1.036 385 V CB -0.315 31.508 31.823 -0.001 0.000 0.654 385 V HN 0.503 nan 8.190 nan 0.000 0.451 386 E N 0.305 120.502 120.200 -0.005 0.000 2.110 386 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 386 E C 2.323 178.919 176.600 -0.006 0.000 0.988 386 E CA 1.252 57.650 56.400 -0.003 0.000 0.804 386 E CB -0.325 29.373 29.700 -0.004 0.000 0.745 386 E HN 0.614 nan 8.360 nan 0.000 0.458 387 A N 0.908 123.720 122.820 -0.014 0.000 1.930 387 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 387 A C 2.476 180.050 177.584 -0.017 0.000 1.175 387 A CA 1.013 53.038 52.037 -0.021 0.000 0.627 387 A CB -0.492 18.486 19.000 -0.037 0.000 0.815 387 A HN 0.107 nan 8.150 nan 0.000 0.443 388 V N -0.168 119.738 119.914 -0.013 0.000 2.358 388 V HA -0.262 3.857 4.120 -0.002 0.000 0.246 388 V C 2.721 178.825 176.094 0.015 0.000 1.047 388 V CA 2.268 64.569 62.300 0.001 0.000 1.035 388 V CB -0.763 31.062 31.823 0.004 0.000 0.658 388 V HN 0.694 nan 8.190 nan 0.000 0.452 389 Q N 0.731 120.539 119.800 0.013 0.000 2.096 389 Q HA -0.212 4.127 4.340 -0.002 0.000 0.204 389 Q C 2.257 178.273 176.000 0.026 0.000 0.982 389 Q CA 1.820 57.635 55.803 0.020 0.000 0.850 389 Q CB -0.427 28.321 28.738 0.016 0.000 0.901 389 Q HN 0.460 nan 8.270 nan 0.000 0.422 390 K N -0.319 120.091 120.400 0.017 0.000 2.148 390 K HA -0.122 4.198 4.320 -0.002 0.000 0.204 390 K C 1.893 178.506 176.600 0.022 0.000 1.050 390 K CA 1.021 57.318 56.287 0.016 0.000 0.942 390 K CB -0.213 32.290 32.500 0.004 0.000 0.724 390 K HN 0.337 nan 8.250 nan 0.000 0.446 391 L N 1.664 122.900 121.223 0.023 0.000 2.072 391 L HA -0.141 4.198 4.340 -0.002 0.000 0.205 391 L C 2.203 179.103 176.870 0.049 0.000 1.079 391 L CA 1.536 56.396 54.840 0.033 0.000 0.752 391 L CB -0.335 41.748 42.059 0.039 0.000 0.906 391 L HN 0.151 nan 8.230 nan 0.000 0.436 392 Q N -0.431 119.400 119.800 0.052 0.000 2.061 392 Q HA -0.235 4.104 4.340 -0.002 0.000 0.204 392 Q C 1.839 177.899 176.000 0.100 0.000 0.984 392 Q CA 1.963 57.805 55.803 0.064 0.000 0.846 392 Q CB -0.258 28.509 28.738 0.048 0.000 0.902 392 Q HN 0.531 nan 8.270 nan 0.000 0.421 393 D N -0.095 120.358 120.400 0.090 0.000 2.104 393 D HA -0.139 4.500 4.640 -0.002 0.000 0.194 393 D C 1.974 178.322 176.300 0.080 0.000 0.994 393 D CA 0.968 55.030 54.000 0.103 0.000 0.830 393 D CB -0.338 40.499 40.800 0.061 0.000 0.959 393 D HN 0.039 nan 8.370 nan 0.000 0.452 394 V N 0.839 120.784 119.914 0.053 0.000 2.287 394 V HA -0.219 3.900 4.120 -0.002 0.000 0.248 394 V C 2.569 178.692 176.094 0.048 0.000 1.053 394 V CA 1.284 63.605 62.300 0.035 0.000 1.027 394 V CB -0.429 31.406 31.823 0.020 0.000 0.646 394 V HN 0.198 nan 8.190 nan 0.000 0.447 395 L N -0.985 120.279 121.223 0.068 0.000 2.072 395 L HA -0.163 4.176 4.340 -0.002 0.000 0.205 395 L C 2.514 179.462 176.870 0.130 0.000 1.079 395 L CA 1.882 56.768 54.840 0.076 0.000 0.752 395 L CB -0.889 41.209 42.059 0.064 0.000 0.906 395 L HN 0.476 nan 8.230 nan 0.000 0.436 396 H N 0.361 119.449 119.070 0.029 0.000 2.290 396 H HA -0.258 4.297 4.556 -0.002 0.000 0.298 396 H C 2.286 177.639 175.328 0.041 0.000 1.087 396 H CA 1.941 58.010 56.048 0.035 0.000 1.291 396 H CB 0.262 30.043 29.762 0.032 0.000 1.369 396 H HN 0.362 nan 8.280 nan 0.000 0.492 397 E N 0.333 120.511 120.200 -0.036 0.000 2.070 397 E HA -0.224 4.125 4.350 -0.002 0.000 0.197 397 E C 2.340 178.933 176.600 -0.011 0.000 1.004 397 E CA 1.096 57.436 56.400 -0.100 0.000 0.805 397 E CB -0.206 29.462 29.700 -0.054 0.000 0.744 397 E HN 0.576 nan 8.360 nan 0.000 0.451 398 A N 0.965 123.808 122.820 0.037 0.000 1.908 398 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 398 A C 2.152 179.800 177.584 0.106 0.000 1.181 398 A CA 1.496 53.571 52.037 0.062 0.000 0.627 398 A CB -0.704 18.327 19.000 0.051 0.000 0.818 398 A HN 0.401 nan 8.150 nan 0.000 0.445 399 L N -0.325 120.970 121.223 0.119 0.000 2.017 399 L HA -0.189 4.151 4.340 -0.002 0.000 0.208 399 L C 2.532 179.516 176.870 0.189 0.000 1.073 399 L CA 2.619 57.559 54.840 0.168 0.000 0.745 399 L CB -0.714 41.454 42.059 0.181 0.000 0.894 399 L HN 0.600 nan 8.230 nan 0.000 0.432 400 Q N -0.911 118.956 119.800 0.112 0.000 2.084 400 Q HA -0.238 4.101 4.340 -0.002 0.000 0.202 400 Q C 1.725 177.767 176.000 0.069 0.000 0.978 400 Q CA 2.002 57.842 55.803 0.062 0.000 0.844 400 Q CB -0.044 28.651 28.738 -0.072 0.000 0.898 400 Q HN 0.543 nan 8.270 nan 0.000 0.426 401 D N -0.652 119.787 120.400 0.066 0.000 2.144 401 D HA -0.164 4.475 4.640 -0.002 0.000 0.199 401 D C 1.527 177.888 176.300 0.102 0.000 0.984 401 D CA 0.922 54.960 54.000 0.064 0.000 0.834 401 D CB -0.337 40.498 40.800 0.057 0.000 0.955 401 D HN 0.348 nan 8.370 nan 0.000 0.465 402 Y N 1.889 122.214 120.300 0.043 0.000 2.114 402 Y HA -0.176 4.373 4.550 -0.002 0.000 0.284 402 Y C 2.020 177.974 175.900 0.090 0.000 1.143 402 Y CA 1.526 59.663 58.100 0.061 0.000 1.135 402 Y CB 0.073 38.578 38.460 0.076 0.000 0.980 402 Y HN -0.142 nan 8.280 nan 0.000 0.499 403 E N 0.191 120.483 120.200 0.154 0.000 2.204 403 E HA -0.126 4.223 4.350 -0.002 0.000 0.194 403 E C 2.350 178.966 176.600 0.027 0.000 0.989 403 E CA 0.931 57.397 56.400 0.111 0.000 0.824 403 E CB -0.561 29.250 29.700 0.185 0.000 0.756 403 E HN 0.584 nan 8.360 nan 0.000 0.477 404 A N 1.024 123.853 122.820 0.014 0.000 1.930 404 A HA -0.037 4.282 4.320 -0.002 0.000 0.217 404 A C 2.386 179.942 177.584 -0.048 0.000 1.175 404 A CA 1.819 53.853 52.037 -0.005 0.000 0.627 404 A CB -0.689 18.313 19.000 0.002 0.000 0.815 404 A HN 0.328 nan 8.150 nan 0.000 0.443 405 G N -2.087 106.654 108.800 -0.099 0.000 2.490 405 G HA2 0.002 3.961 3.960 -0.002 0.000 0.211 405 G HA3 0.002 3.961 3.960 -0.002 0.000 0.211 405 G C 1.525 176.293 174.900 -0.219 0.000 1.159 405 G CA 0.481 45.502 45.100 -0.132 0.000 0.819 405 G HN 0.402 nan 8.290 nan 0.000 0.539 406 Q N -0.151 119.410 119.800 -0.399 0.000 2.402 406 Q HA 0.079 4.418 4.340 -0.002 0.000 0.206 406 Q C 0.124 175.755 176.000 -0.616 0.000 0.919 406 Q CA 0.508 55.974 55.803 -0.561 0.000 0.923 406 Q CB 0.488 28.654 28.738 -0.953 0.000 1.048 406 Q HN 0.522 nan 8.270 nan 0.000 0.515 407 H N -0.540 118.426 119.070 -0.174 0.000 2.535 407 H HA 0.244 4.799 4.556 -0.002 0.000 0.232 407 H C 0.683 175.985 175.328 -0.044 0.000 1.405 407 H CA -0.156 55.845 56.048 -0.078 0.000 1.224 407 H CB 0.292 30.031 29.762 -0.039 0.000 1.763 407 H HN 0.103 nan 8.280 nan 0.000 0.529 408 M N 0.863 120.473 119.600 0.016 0.000 2.213 408 M HA -0.144 4.335 4.480 -0.002 0.000 0.263 408 M C 2.415 178.736 176.300 0.034 0.000 1.062 408 M CA 1.493 56.802 55.300 0.014 0.000 1.105 408 M CB 0.232 32.824 32.600 -0.014 0.000 1.385 408 M HN 0.338 nan 8.290 nan 0.000 0.417 409 E N -0.322 119.906 120.200 0.048 0.000 2.265 409 E HA -0.206 4.143 4.350 -0.002 0.000 0.196 409 E C -0.227 176.404 176.600 0.052 0.000 0.996 409 E CA 1.183 57.612 56.400 0.048 0.000 0.832 409 E CB -0.345 29.389 29.700 0.057 0.000 0.756 409 E HN 0.329 nan 8.360 nan 0.000 0.491 410 D N 0.686 121.126 120.400 0.067 0.000 2.389 410 D HA 0.224 4.863 4.640 -0.002 0.000 0.256 410 D C -2.142 174.187 176.300 0.049 0.000 1.239 410 D CA -2.514 51.515 54.000 0.049 0.000 0.925 410 D CB 1.705 42.528 40.800 0.038 0.000 1.145 410 D HN -0.208 nan 8.370 nan 0.000 0.542 411 P HA 0.030 nan 4.420 nan 0.000 0.228 411 P C 0.628 177.952 177.300 0.041 0.000 1.151 411 P CA 0.563 63.685 63.100 0.037 0.000 0.770 411 P CB 0.331 32.048 31.700 0.028 0.000 0.786 412 R N -1.314 119.210 120.500 0.039 0.000 2.577 412 R HA 0.250 4.589 4.340 -0.002 0.000 0.344 412 R C 1.893 178.218 176.300 0.042 0.000 1.037 412 R CA -0.266 55.858 56.100 0.040 0.000 1.102 412 R CB 0.089 30.407 30.300 0.031 0.000 1.313 412 R HN 0.045 nan 8.270 nan 0.000 0.561 413 R N 1.152 121.676 120.500 0.040 0.000 2.075 413 R HA -0.063 4.276 4.340 -0.002 0.000 0.232 413 R C 1.974 178.310 176.300 0.059 0.000 1.126 413 R CA 1.626 57.741 56.100 0.025 0.000 0.963 413 R CB -0.068 30.218 30.300 -0.023 0.000 0.858 413 R HN 0.194 nan 8.270 nan 0.000 0.435 414 A N 0.294 123.169 122.820 0.091 0.000 1.873 414 A HA -0.136 4.183 4.320 -0.002 0.000 0.218 414 A C 2.360 180.008 177.584 0.108 0.000 1.193 414 A CA 1.932 54.044 52.037 0.126 0.000 0.629 414 A CB -1.481 17.613 19.000 0.156 0.000 0.826 414 A HN 0.581 nan 8.150 nan 0.000 0.447 415 G N -0.557 108.297 108.800 0.091 0.000 2.440 415 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.218 415 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.218 415 G C 1.667 176.595 174.900 0.047 0.000 1.154 415 G CA 1.172 46.311 45.100 0.065 0.000 0.767 415 G HN 0.595 nan 8.290 nan 0.000 0.552 416 K N -0.511 119.916 120.400 0.046 0.000 2.063 416 K HA -0.038 4.281 4.320 -0.002 0.000 0.208 416 K C 2.658 179.291 176.600 0.055 0.000 1.048 416 K CA 1.264 57.573 56.287 0.037 0.000 0.928 416 K CB -0.187 32.331 32.500 0.030 0.000 0.713 416 K HN 0.198 nan 8.250 nan 0.000 0.442 417 M N 0.593 120.244 119.600 0.084 0.000 2.099 417 M HA -0.111 4.368 4.480 -0.002 0.000 0.262 417 M C 2.212 178.575 176.300 0.106 0.000 1.067 417 M CA 1.540 56.918 55.300 0.130 0.000 1.124 417 M CB -0.843 31.837 32.600 0.134 0.000 1.353 417 M HN 0.152 nan 8.290 nan 0.000 0.410 418 L N -0.691 120.570 121.223 0.064 0.000 2.127 418 L HA -0.186 4.154 4.340 -0.002 0.000 0.211 418 L C 2.338 179.218 176.870 0.016 0.000 1.089 418 L CA 1.020 55.874 54.840 0.023 0.000 0.757 418 L CB -0.574 41.471 42.059 -0.023 0.000 0.899 418 L HN 0.312 nan 8.230 nan 0.000 0.434 419 M N -0.613 118.997 119.600 0.017 0.000 2.686 419 M HA -0.073 4.406 4.480 -0.002 0.000 0.246 419 M C 1.923 178.216 176.300 -0.011 0.000 1.096 419 M CA 1.222 56.523 55.300 0.000 0.000 1.076 419 M CB -0.309 32.289 32.600 -0.002 0.000 1.504 419 M HN 0.355 nan 8.290 nan 0.000 0.524 420 T N -2.528 112.028 114.554 0.003 0.000 3.081 420 T HA 0.126 4.475 4.350 -0.002 0.000 0.255 420 T C 1.557 176.262 174.700 0.008 0.000 1.113 420 T CA 0.178 62.256 62.100 -0.036 0.000 1.082 420 T CB -0.208 68.615 68.868 -0.075 0.000 0.939 420 T HN 0.341 nan 8.240 nan 0.000 0.506 421 L N 0.852 122.094 121.223 0.032 0.000 2.141 421 L HA 0.075 4.415 4.340 -0.002 0.000 0.209 421 L C -0.431 176.445 176.870 0.010 0.000 1.094 421 L CA 0.988 55.849 54.840 0.035 0.000 0.763 421 L CB -1.372 40.703 42.059 0.026 0.000 0.908 421 L HN 0.237 nan 8.230 nan 0.000 0.437 422 P HA -0.195 nan 4.420 nan 0.000 0.216 422 P C 1.745 179.036 177.300 -0.015 0.000 1.153 422 P CA 1.020 64.113 63.100 -0.011 0.000 0.848 422 P CB 0.070 31.761 31.700 -0.016 0.000 0.787 423 L N -0.640 120.568 121.223 -0.024 0.000 2.046 423 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 423 L C 2.131 178.992 176.870 -0.016 0.000 1.077 423 L CA 1.662 56.484 54.840 -0.030 0.000 0.747 423 L CB -1.672 40.352 42.059 -0.057 0.000 0.896 423 L HN -0.133 nan 8.230 nan 0.000 0.432 424 L N -0.111 121.112 121.223 0.001 0.000 2.043 424 L HA -0.245 4.094 4.340 -0.002 0.000 0.212 424 L C 2.733 179.601 176.870 -0.003 0.000 1.075 424 L CA 2.244 57.096 54.840 0.019 0.000 0.752 424 L CB -0.785 41.307 42.059 0.056 0.000 0.891 424 L HN 0.383 nan 8.230 nan 0.000 0.432 425 R N -0.608 119.888 120.500 -0.008 0.000 2.075 425 R HA -0.179 4.160 4.340 -0.002 0.000 0.232 425 R C 2.411 178.697 176.300 -0.024 0.000 1.126 425 R CA 1.944 58.032 56.100 -0.020 0.000 0.963 425 R CB -0.627 29.663 30.300 -0.016 0.000 0.858 425 R HN 0.654 nan 8.270 nan 0.000 0.435 426 Q N -0.455 119.335 119.800 -0.017 0.000 2.050 426 Q HA -0.158 4.181 4.340 -0.002 0.000 0.202 426 Q C 1.606 177.600 176.000 -0.009 0.000 0.980 426 Q CA 2.410 58.206 55.803 -0.013 0.000 0.840 426 Q CB -0.115 28.616 28.738 -0.013 0.000 0.898 426 Q HN 0.619 nan 8.270 nan 0.000 0.424 427 T N -2.200 112.348 114.554 -0.009 0.000 2.942 427 T HA -0.073 4.276 4.350 -0.002 0.000 0.265 427 T C 1.972 176.671 174.700 -0.001 0.000 1.062 427 T CA 1.208 63.307 62.100 -0.001 0.000 1.139 427 T CB -0.318 68.551 68.868 0.000 0.000 0.883 427 T HN 0.250 nan 8.240 nan 0.000 0.468 428 S N 1.543 117.226 115.700 -0.028 0.000 2.353 428 S HA -0.187 4.282 4.470 -0.002 0.000 0.222 428 S C 2.201 176.765 174.600 -0.060 0.000 1.035 428 S CA 2.178 60.334 58.200 -0.073 0.000 1.025 428 S CB -1.388 61.741 63.200 -0.119 0.000 0.902 428 S HN 0.642 nan 8.310 nan 0.000 0.440 429 T N 1.960 116.490 114.554 -0.040 0.000 2.746 429 T HA -0.036 4.313 4.350 -0.002 0.000 0.267 429 T C 1.862 176.575 174.700 0.022 0.000 1.039 429 T CA 1.449 63.537 62.100 -0.020 0.000 1.142 429 T CB -0.286 68.571 68.868 -0.018 0.000 0.866 429 T HN 0.471 nan 8.240 nan 0.000 0.444 430 K N 1.032 121.451 120.400 0.032 0.000 2.032 430 K HA -0.027 4.292 4.320 -0.002 0.000 0.209 430 K C 2.704 179.374 176.600 0.116 0.000 1.048 430 K CA 1.270 57.595 56.287 0.063 0.000 0.927 430 K CB -0.334 32.190 32.500 0.041 0.000 0.712 430 K HN 0.291 nan 8.250 nan 0.000 0.441 431 A N 0.964 123.857 122.820 0.123 0.000 1.883 431 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 431 A C 2.378 180.189 177.584 0.379 0.000 1.186 431 A CA 1.549 53.740 52.037 0.257 0.000 0.624 431 A CB -0.731 18.421 19.000 0.254 0.000 0.822 431 A HN 0.088 nan 8.150 nan 0.000 0.444 432 V N -0.266 119.767 119.914 0.198 0.000 2.261 432 V HA -0.325 3.794 4.120 -0.002 0.000 0.246 432 V C 2.683 178.917 176.094 0.233 0.000 1.047 432 V CA 2.389 64.801 62.300 0.186 0.000 1.015 432 V CB -0.832 31.005 31.823 0.025 0.000 0.642 432 V HN 0.658 nan 8.190 nan 0.000 0.446 433 Q N -1.226 118.672 119.800 0.164 0.000 2.170 433 Q HA -0.251 4.088 4.340 -0.002 0.000 0.203 433 Q C 2.166 178.283 176.000 0.195 0.000 0.976 433 Q CA 2.006 57.909 55.803 0.166 0.000 0.858 433 Q CB -0.197 28.601 28.738 0.101 0.000 0.907 433 Q HN 0.805 nan 8.270 nan 0.000 0.433 434 H N -0.746 118.377 119.070 0.088 0.000 2.326 434 H HA -0.101 4.454 4.556 -0.002 0.000 0.301 434 H C 1.307 176.608 175.328 -0.044 0.000 1.081 434 H CA 1.686 57.716 56.048 -0.030 0.000 1.334 434 H CB 0.005 29.673 29.762 -0.156 0.000 1.385 434 H HN 0.178 nan 8.280 nan 0.000 0.504 435 F N -1.301 118.827 119.950 0.297 0.000 2.407 435 F HA -0.105 4.421 4.527 -0.001 0.000 0.299 435 F C 1.910 177.812 175.800 0.170 0.000 1.097 435 F CA 0.574 58.729 58.000 0.259 0.000 1.422 435 F CB -0.170 39.044 39.000 0.355 0.000 1.067 435 F HN 0.256 nan 8.300 nan 0.000 0.539 436 Y N 1.123 121.530 120.300 0.178 0.000 2.263 436 Y HA -0.165 4.384 4.550 -0.002 0.000 0.292 436 Y C 1.944 177.859 175.900 0.025 0.000 1.130 436 Y CA 1.557 59.704 58.100 0.077 0.000 1.179 436 Y CB -0.874 37.621 38.460 0.058 0.000 0.998 436 Y HN 0.047 nan 8.280 nan 0.000 0.532 437 N N -0.116 118.583 118.700 -0.002 0.000 2.166 437 N HA -0.191 4.548 4.740 -0.002 0.000 0.186 437 N C 1.770 177.189 175.510 -0.151 0.000 1.019 437 N CA 1.500 54.471 53.050 -0.132 0.000 0.856 437 N CB -0.211 38.182 38.487 -0.158 0.000 0.993 437 N HN 0.321 nan 8.380 nan 0.000 0.426 438 I N 1.393 121.899 120.570 -0.106 0.000 2.394 438 I HA -0.241 3.928 4.170 -0.002 0.000 0.251 438 I C 2.506 178.611 176.117 -0.020 0.000 1.136 438 I CA 0.919 62.191 61.300 -0.047 0.000 1.425 438 I CB -0.133 37.883 38.000 0.027 0.000 1.079 438 I HN 0.148 nan 8.210 nan 0.000 0.425 439 K N 1.565 121.946 120.400 -0.032 0.000 2.026 439 K HA -0.177 4.142 4.320 -0.002 0.000 0.208 439 K C 2.153 178.665 176.600 -0.146 0.000 1.048 439 K CA 1.479 57.721 56.287 -0.076 0.000 0.929 439 K CB -0.101 32.325 32.500 -0.124 0.000 0.713 439 K HN 0.282 nan 8.250 nan 0.000 0.439 440 L N 0.817 121.894 121.223 -0.244 0.000 2.131 440 L HA -0.144 4.195 4.340 -0.002 0.000 0.210 440 L C 2.151 178.948 176.870 -0.122 0.000 1.092 440 L CA 1.270 55.981 54.840 -0.215 0.000 0.759 440 L CB -0.332 41.568 42.059 -0.266 0.000 0.903 440 L HN 0.293 nan 8.230 nan 0.000 0.435 441 E N 0.008 120.147 120.200 -0.102 0.000 2.347 441 E HA -0.085 4.264 4.350 -0.002 0.000 0.196 441 E C 1.505 178.076 176.600 -0.048 0.000 1.008 441 E CA 0.532 56.891 56.400 -0.068 0.000 0.852 441 E CB -0.055 29.606 29.700 -0.064 0.000 0.783 441 E HN 0.582 nan 8.360 nan 0.000 0.505 442 G N 0.577 109.349 108.800 -0.046 0.000 2.187 442 G HA2 -0.420 3.539 3.960 -0.002 0.000 0.261 442 G HA3 -0.420 3.539 3.960 -0.002 0.000 0.261 442 G C 1.036 175.924 174.900 -0.019 0.000 1.000 442 G CA 1.049 46.130 45.100 -0.031 0.000 0.718 442 G HN 0.464 nan 8.290 nan 0.000 0.519 443 K N -1.073 119.318 120.400 -0.015 0.000 2.356 443 K HA 0.694 5.013 4.320 -0.002 0.000 0.195 443 K C 0.903 177.502 176.600 -0.002 0.000 1.037 443 K CA 1.322 57.604 56.287 -0.009 0.000 1.014 443 K CB 0.491 32.985 32.500 -0.010 0.000 0.815 443 K HN 0.979 nan 8.250 nan 0.000 0.507 444 V N 3.218 123.135 119.914 0.007 0.000 2.384 444 V HA 0.340 4.459 4.120 -0.002 0.000 0.287 444 V C -2.625 173.472 176.094 0.004 0.000 1.020 444 V CA -2.335 59.975 62.300 0.016 0.000 0.850 444 V CB 1.409 33.266 31.823 0.056 0.000 0.987 444 V HN 0.314 nan 8.190 nan 0.000 0.436 445 P HA 0.410 nan 4.420 nan 0.000 0.276 445 P C -0.898 176.337 177.300 -0.109 0.000 1.235 445 P CA -0.156 62.903 63.100 -0.067 0.000 0.772 445 P CB 0.851 32.495 31.700 -0.092 0.000 0.871 446 M N 2.226 121.774 119.600 -0.086 0.000 2.518 446 M HA 0.322 4.802 4.480 -0.002 0.000 0.300 446 M C 0.238 176.491 176.300 -0.078 0.000 1.175 446 M CA -0.830 54.447 55.300 -0.038 0.000 0.890 446 M CB 2.105 34.814 32.600 0.182 0.000 1.710 446 M HN 0.353 nan 8.290 nan 0.000 0.453 447 H N 0.222 119.357 119.070 0.107 0.000 2.546 447 H HA 0.107 4.662 4.556 -0.002 0.000 0.365 447 H C 0.774 176.146 175.328 0.074 0.000 1.220 447 H CA -0.124 55.962 56.048 0.063 0.000 1.386 447 H CB 1.284 31.059 29.762 0.021 0.000 1.510 447 H HN 0.528 nan 8.280 nan 0.000 0.591 448 K N 1.301 121.812 120.400 0.185 0.000 2.057 448 K HA -0.115 4.204 4.320 -0.002 0.000 0.207 448 K C 2.130 178.760 176.600 0.050 0.000 1.049 448 K CA 1.267 57.606 56.287 0.087 0.000 0.931 448 K CB -0.560 31.972 32.500 0.053 0.000 0.714 448 K HN 0.455 nan 8.250 nan 0.000 0.440 449 L N -0.238 121.014 121.223 0.048 0.000 2.044 449 L HA 0.166 4.505 4.340 -0.002 0.000 0.205 449 L C 2.114 178.956 176.870 -0.046 0.000 1.075 449 L CA 1.973 56.803 54.840 -0.017 0.000 0.747 449 L CB -0.875 41.164 42.059 -0.033 0.000 0.903 449 L HN 0.387 nan 8.230 nan 0.000 0.435 450 F N 0.038 119.900 119.950 -0.146 0.000 2.091 450 F HA -0.254 4.272 4.527 -0.002 0.000 0.299 450 F C 2.132 177.858 175.800 -0.123 0.000 1.103 450 F CA 1.942 59.822 58.000 -0.198 0.000 1.228 450 F CB -0.571 38.370 39.000 -0.099 0.000 0.984 450 F HN 0.070 nan 8.300 nan 0.000 0.477 451 L N -0.250 120.916 121.223 -0.096 0.000 2.083 451 L HA -0.219 4.120 4.340 -0.002 0.000 0.209 451 L C 2.434 179.243 176.870 -0.101 0.000 1.083 451 L CA 1.725 56.494 54.840 -0.119 0.000 0.752 451 L CB -0.684 41.373 42.059 -0.003 0.000 0.899 451 L HN 0.165 nan 8.230 nan 0.000 0.433 452 E N -0.523 119.620 120.200 -0.095 0.000 2.106 452 E HA -0.198 4.151 4.350 -0.002 0.000 0.192 452 E C 2.235 178.763 176.600 -0.120 0.000 0.984 452 E CA 1.042 57.393 56.400 -0.081 0.000 0.806 452 E CB 0.125 29.781 29.700 -0.073 0.000 0.750 452 E HN 0.300 nan 8.360 nan 0.000 0.458 453 M N -0.099 119.347 119.600 -0.255 0.000 2.419 453 M HA -0.036 4.443 4.480 -0.002 0.000 0.264 453 M C 2.029 178.319 176.300 -0.016 0.000 1.082 453 M CA 0.966 56.057 55.300 -0.348 0.000 1.119 453 M CB -0.395 31.538 32.600 -1.111 0.000 1.398 453 M HN 0.198 nan 8.290 nan 0.000 0.453 454 L N -0.459 120.724 121.223 -0.066 0.000 2.072 454 L HA -0.147 4.192 4.340 -0.002 0.000 0.205 454 L C 2.564 179.453 176.870 0.031 0.000 1.079 454 L CA 0.837 55.719 54.840 0.069 0.000 0.752 454 L CB -0.436 41.601 42.059 -0.036 0.000 0.906 454 L HN 0.233 nan 8.230 nan 0.000 0.436 455 E N 0.388 120.602 120.200 0.023 0.000 2.058 455 E HA -0.244 4.105 4.350 -0.002 0.000 0.194 455 E C 2.271 178.865 176.600 -0.009 0.000 0.997 455 E CA 1.463 57.870 56.400 0.012 0.000 0.801 455 E CB -0.253 29.471 29.700 0.041 0.000 0.746 455 E HN 0.452 nan 8.360 nan 0.000 0.450 456 A N 1.853 124.690 122.820 0.029 0.000 1.917 456 A HA -0.236 4.083 4.320 -0.002 0.000 0.219 456 A C 2.118 179.752 177.584 0.082 0.000 1.182 456 A CA 1.720 53.795 52.037 0.063 0.000 0.633 456 A CB -0.274 18.779 19.000 0.087 0.000 0.819 456 A HN 0.045 nan 8.150 nan 0.000 0.448 457 K N -0.485 119.973 120.400 0.097 0.000 2.021 457 K HA 0.093 4.412 4.320 -0.002 0.000 0.205 457 K C 1.128 177.706 176.600 -0.036 0.000 1.047 457 K CA 0.528 56.855 56.287 0.066 0.000 0.943 457 K CB -0.690 31.874 32.500 0.106 0.000 0.725 457 K HN 0.340 nan 8.250 nan 0.000 0.439 458 V N 0.000 119.828 119.914 -0.143 0.000 2.409 458 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 458 V CA 0.000 62.127 62.300 -0.289 0.000 1.235 458 V CB 0.000 31.351 31.823 -0.786 0.000 1.184 458 V HN 0.000 nan 8.190 nan 0.000 0.556