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 2p7g_1_A 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 EA 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 0.000 175.560 175.510 0.083 0.000 1.280 235 N CA 0.000 53.116 53.050 0.110 0.000 0.885 235 N CB 0.000 38.577 38.487 0.151 0.000 1.341 236 K N 3.157 123.588 120.400 0.052 0.000 2.057 236 K HA 0.162 4.482 4.320 -0.000 0.000 0.206 236 K C 1.847 178.480 176.600 0.055 0.000 1.050 236 K CA 1.217 57.529 56.287 0.042 0.000 0.935 236 K CB -0.123 32.384 32.500 0.012 0.000 0.715 236 K HN 0.608 nan 8.250 nan 0.000 0.439 237 I N 0.619 121.215 120.570 0.042 0.000 2.163 237 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 237 I C 2.170 178.325 176.117 0.063 0.000 1.085 237 I CA 1.062 62.395 61.300 0.055 0.000 1.347 237 I CB -1.055 36.963 38.000 0.030 0.000 1.044 237 I HN -0.033 nan 8.210 nan 0.000 0.408 238 V N 1.471 121.401 119.914 0.027 0.000 2.295 238 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 238 V C 2.763 178.848 176.094 -0.015 0.000 1.049 238 V CA 2.172 64.450 62.300 -0.036 0.000 1.024 238 V CB -1.017 30.744 31.823 -0.103 0.000 0.648 238 V HN 0.580 nan 8.190 nan 0.000 0.447 239 S N -0.214 115.505 115.700 0.032 0.000 2.382 239 S HA -0.327 4.143 4.470 -0.000 0.000 0.228 239 S C 1.971 176.599 174.600 0.047 0.000 1.027 239 S CA 1.971 60.194 58.200 0.037 0.000 0.991 239 S CB -0.724 62.510 63.200 0.056 0.000 0.823 239 S HN 0.763 nan 8.310 nan 0.000 0.469 240 H N 1.856 120.910 119.070 -0.028 0.000 2.321 240 H HA 0.146 4.702 4.556 -0.000 0.000 0.300 240 H C 1.882 177.178 175.328 -0.053 0.000 1.087 240 H CA 1.948 57.972 56.048 -0.040 0.000 1.319 240 H CB -0.547 29.195 29.762 -0.034 0.000 1.379 240 H HN 0.367 nan 8.280 nan 0.000 0.501 241 L N -0.317 120.866 121.223 -0.067 0.000 2.046 241 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 241 L C 2.593 179.418 176.870 -0.075 0.000 1.077 241 L CA 0.980 55.767 54.840 -0.090 0.000 0.747 241 L CB -0.494 41.553 42.059 -0.020 0.000 0.896 241 L HN 0.312 nan 8.230 nan 0.000 0.432 242 L N -0.211 120.967 121.223 -0.075 0.000 2.012 242 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 242 L C 2.605 179.431 176.870 -0.073 0.000 1.073 242 L CA 1.634 56.435 54.840 -0.065 0.000 0.748 242 L CB -0.543 41.489 42.059 -0.045 0.000 0.891 242 L HN 0.279 nan 8.230 nan 0.000 0.431 243 V N -3.485 116.367 119.914 -0.104 0.000 2.809 243 V HA -0.025 4.095 4.120 -0.000 0.000 0.256 243 V C 2.194 178.175 176.094 -0.187 0.000 1.080 243 V CA 1.343 63.572 62.300 -0.119 0.000 1.102 243 V CB -0.894 30.864 31.823 -0.107 0.000 0.705 243 V HN 0.319 nan 8.190 nan 0.000 0.475 244 A N 0.231 122.891 122.820 -0.267 0.000 2.208 244 A HA 0.138 4.458 4.320 -0.000 0.000 0.209 244 A C 1.195 178.785 177.584 0.011 0.000 1.161 244 A CA 0.378 52.229 52.037 -0.310 0.000 0.782 244 A CB -0.492 18.210 19.000 -0.496 0.000 0.816 244 A HN 0.624 nan 8.150 nan 0.000 0.477 245 E N 2.342 122.545 120.200 0.005 0.000 2.415 245 E HA 0.178 4.528 4.350 -0.000 0.000 0.260 245 E C -2.001 174.590 176.600 -0.016 0.000 1.016 245 E CA -1.714 54.681 56.400 -0.010 0.000 0.924 245 E CB 0.358 30.032 29.700 -0.043 0.000 0.961 245 E HN 0.342 nan 8.360 nan 0.000 0.459 246 P HA 0.055 nan 4.420 nan 0.000 0.272 246 P C -0.563 176.725 177.300 -0.019 0.000 1.230 246 P CA -0.201 62.892 63.100 -0.010 0.000 0.788 246 P CB 0.625 32.313 31.700 -0.021 0.000 0.949 247 E N 1.071 121.270 120.200 -0.001 0.000 2.390 247 E HA 0.113 4.463 4.350 -0.000 0.000 0.261 247 E C 0.282 176.869 176.600 -0.021 0.000 1.076 247 E CA -0.249 56.150 56.400 -0.002 0.000 0.905 247 E CB 0.597 30.308 29.700 0.018 0.000 0.984 247 E HN 0.328 nan 8.360 nan 0.000 0.427 248 K N 1.148 121.523 120.400 -0.042 0.000 2.440 248 K HA 0.157 4.477 4.320 -0.000 0.000 0.270 248 K C 0.217 176.749 176.600 -0.113 0.000 0.980 248 K CA 0.369 56.594 56.287 -0.103 0.000 0.953 248 K CB 0.376 32.775 32.500 -0.168 0.000 0.925 248 K HN 0.349 nan 8.250 nan 0.000 0.497 249 I N 1.775 122.255 120.570 -0.149 0.000 2.646 249 I HA 0.234 4.404 4.170 -0.000 0.000 0.299 249 I C -0.831 175.181 176.117 -0.176 0.000 1.036 249 I CA -1.052 60.199 61.300 -0.083 0.000 1.074 249 I CB 1.311 39.296 38.000 -0.025 0.000 1.258 249 I HN 0.410 nan 8.210 nan 0.000 0.430 250 Y N 2.508 122.809 120.300 0.002 0.000 2.334 250 Y HA 0.391 4.941 4.550 -0.000 0.000 0.328 250 Y C 1.045 176.938 175.900 -0.012 0.000 1.130 250 Y CA -0.223 57.882 58.100 0.008 0.000 1.163 250 Y CB 1.834 40.300 38.460 0.010 0.000 1.207 250 Y HN 0.660 nan 8.280 nan 0.000 0.471 251 A N 2.708 125.606 122.820 0.129 0.000 1.930 251 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 251 A C 0.962 178.546 177.584 0.001 0.000 1.176 251 A CA 0.606 52.641 52.037 -0.003 0.000 0.632 251 A CB -0.564 18.386 19.000 -0.084 0.000 0.819 251 A HN 0.941 nan 8.150 nan 0.000 0.445 252 M N -0.210 119.445 119.600 0.091 0.000 2.573 252 M HA -0.101 4.379 4.480 -0.000 0.000 0.184 252 M C -2.355 173.957 176.300 0.020 0.000 0.953 252 M CA 0.120 55.456 55.300 0.059 0.000 0.592 252 M CB -1.514 31.105 32.600 0.032 0.000 1.151 252 M HN 0.332 nan 8.290 nan 0.000 0.850 253 P HA 0.046 nan 4.420 nan 0.000 0.271 253 P C -0.366 176.960 177.300 0.042 0.000 1.216 253 P CA 0.062 63.186 63.100 0.039 0.000 0.776 253 P CB 0.558 32.361 31.700 0.172 0.000 0.881 254 D N 3.699 124.113 120.400 0.023 0.000 2.389 254 D HA 0.025 4.665 4.640 -0.000 0.000 0.263 254 D C -1.427 174.891 176.300 0.029 0.000 1.255 254 D CA -1.572 52.440 54.000 0.020 0.000 0.914 254 D CB 0.624 41.431 40.800 0.012 0.000 1.116 254 D HN 0.143 nan 8.370 nan 0.000 0.502 255 P HA -0.074 nan 4.420 nan 0.000 0.225 255 P C 1.037 178.349 177.300 0.020 0.000 1.148 255 P CA 1.043 64.158 63.100 0.026 0.000 0.779 255 P CB 0.170 31.881 31.700 0.019 0.000 0.780 256 T N -5.008 109.555 114.554 0.016 0.000 3.086 256 T HA 0.156 4.506 4.350 -0.000 0.000 0.250 256 T C 0.540 175.248 174.700 0.013 0.000 1.074 256 T CA -0.076 62.032 62.100 0.012 0.000 0.988 256 T CB -0.553 68.320 68.868 0.008 0.000 0.988 256 T HN -0.220 nan 8.240 nan 0.000 0.530 257 V N 3.330 123.254 119.914 0.017 0.000 2.481 257 V HA 0.414 4.534 4.120 -0.000 0.000 0.286 257 V C -2.325 173.782 176.094 0.021 0.000 1.042 257 V CA -2.247 60.063 62.300 0.017 0.000 0.928 257 V CB 1.264 33.097 31.823 0.017 0.000 0.986 257 V HN 0.213 nan 8.190 nan 0.000 0.462 258 P HA 0.145 nan 4.420 nan 0.000 0.271 258 P C -0.649 176.666 177.300 0.024 0.000 1.216 258 P CA -0.309 62.801 63.100 0.018 0.000 0.776 258 P CB 0.363 32.071 31.700 0.013 0.000 0.881 259 D N 1.104 121.521 120.400 0.027 0.000 2.455 259 D HA 0.268 4.908 4.640 -0.000 0.000 0.241 259 D C 0.431 176.748 176.300 0.028 0.000 1.138 259 D CA 0.886 54.906 54.000 0.034 0.000 0.877 259 D CB 0.327 41.145 40.800 0.029 0.000 1.187 259 D HN 0.430 nan 8.370 nan 0.000 0.451 260 S N 0.165 115.886 115.700 0.035 0.000 2.636 260 S HA 0.143 4.613 4.470 -0.000 0.000 0.266 260 S C 0.394 175.016 174.600 0.036 0.000 1.147 260 S CA -0.770 57.446 58.200 0.028 0.000 0.815 260 S CB 1.291 64.504 63.200 0.020 0.000 1.119 260 S HN 0.316 nan 8.310 nan 0.000 0.470 261 D N 0.944 121.362 120.400 0.030 0.000 2.178 261 D HA -0.091 4.549 4.640 -0.000 0.000 0.202 261 D C 1.667 177.989 176.300 0.037 0.000 0.974 261 D CA 1.077 55.098 54.000 0.036 0.000 0.841 261 D CB -0.521 40.295 40.800 0.027 0.000 0.953 261 D HN 0.597 nan 8.370 nan 0.000 0.478 262 I N 0.293 120.879 120.570 0.026 0.000 2.439 262 I HA -0.156 4.014 4.170 -0.000 0.000 0.251 262 I C 2.694 178.822 176.117 0.018 0.000 1.139 262 I CA 0.699 62.011 61.300 0.020 0.000 1.438 262 I CB -0.232 37.773 38.000 0.009 0.000 1.085 262 I HN -0.037 nan 8.210 nan 0.000 0.427 263 K N 1.597 122.013 120.400 0.025 0.000 2.062 263 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 263 K C 2.256 178.875 176.600 0.031 0.000 1.051 263 K CA 1.328 57.630 56.287 0.025 0.000 0.941 263 K CB -0.039 32.486 32.500 0.041 0.000 0.719 263 K HN 0.244 nan 8.250 nan 0.000 0.440 264 A N 1.595 124.457 122.820 0.070 0.000 1.858 264 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 264 A C 2.150 179.749 177.584 0.025 0.000 1.190 264 A CA 1.429 53.533 52.037 0.112 0.000 0.617 264 A CB -0.761 18.324 19.000 0.142 0.000 0.827 264 A HN 0.311 nan 8.150 nan 0.000 0.443 265 L N -0.811 120.442 121.223 0.049 0.000 2.046 265 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 265 L C 2.802 179.669 176.870 -0.005 0.000 1.077 265 L CA 1.768 56.657 54.840 0.083 0.000 0.747 265 L CB -1.055 41.080 42.059 0.127 0.000 0.896 265 L HN 0.348 nan 8.230 nan 0.000 0.432 266 T N -1.032 113.505 114.554 -0.029 0.000 2.708 266 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 266 T C 1.926 176.548 174.700 -0.129 0.000 1.037 266 T CA 1.972 64.031 62.100 -0.069 0.000 1.146 266 T CB -0.287 68.555 68.868 -0.043 0.000 0.865 266 T HN 0.364 nan 8.240 nan 0.000 0.435 267 T N 2.502 116.960 114.554 -0.160 0.000 2.684 267 T HA -0.011 4.339 4.350 -0.000 0.000 0.267 267 T C 2.009 176.490 174.700 -0.365 0.000 1.036 267 T CA 1.014 62.947 62.100 -0.279 0.000 1.148 267 T CB -0.545 68.060 68.868 -0.438 0.000 0.863 267 T HN 0.226 nan 8.240 nan 0.000 0.436 268 L N 0.403 121.401 121.223 -0.374 0.000 2.017 268 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 268 L C 2.894 179.539 176.870 -0.375 0.000 1.073 268 L CA 1.095 55.704 54.840 -0.385 0.000 0.745 268 L CB -0.652 41.205 42.059 -0.336 0.000 0.894 268 L HN 0.381 nan 8.230 nan 0.000 0.432 269 C N -0.613 118.425 119.300 -0.435 0.000 2.432 269 C HA -0.151 4.309 4.460 -0.000 0.000 0.280 269 C C 2.430 177.092 174.990 -0.546 0.000 1.353 269 C CA 0.778 59.317 59.018 -0.798 0.000 1.766 269 C CB -0.852 26.357 27.740 -0.884 0.000 1.924 269 C HN 0.596 nan 8.230 nan 0.000 0.509 270 D N 0.485 120.714 120.400 -0.285 0.000 2.117 270 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 270 D C 2.001 178.191 176.300 -0.184 0.000 0.982 270 D CA 0.803 54.709 54.000 -0.157 0.000 0.828 270 D CB -0.123 40.622 40.800 -0.091 0.000 0.967 270 D HN 0.255 nan 8.370 nan 0.000 0.464 271 L N 0.701 121.811 121.223 -0.189 0.000 2.017 271 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 271 L C 2.187 179.015 176.870 -0.071 0.000 1.073 271 L CA 2.248 57.011 54.840 -0.127 0.000 0.745 271 L CB -1.100 40.875 42.059 -0.140 0.000 0.894 271 L HN 0.105 nan 8.230 nan 0.000 0.432 272 A N -0.772 122.002 122.820 -0.077 0.000 1.908 272 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 272 A C 2.087 179.758 177.584 0.144 0.000 1.181 272 A CA 2.067 54.153 52.037 0.082 0.000 0.627 272 A CB -1.179 17.932 19.000 0.185 0.000 0.818 272 A HN 0.635 nan 8.150 nan 0.000 0.445 273 D N -0.965 119.470 120.400 0.058 0.000 2.104 273 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 273 D C 2.189 178.497 176.300 0.014 0.000 0.994 273 D CA 1.529 55.575 54.000 0.077 0.000 0.830 273 D CB -0.081 40.714 40.800 -0.009 0.000 0.959 273 D HN 0.444 nan 8.370 nan 0.000 0.452 274 R N -0.031 120.445 120.500 -0.041 0.000 2.115 274 R HA -0.037 4.303 4.340 -0.000 0.000 0.230 274 R C 2.306 178.610 176.300 0.007 0.000 1.111 274 R CA 1.102 57.181 56.100 -0.035 0.000 0.976 274 R CB -0.102 30.164 30.300 -0.056 0.000 0.870 274 R HN 0.379 nan 8.270 nan 0.000 0.445 275 E N 0.662 120.878 120.200 0.026 0.000 2.106 275 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 275 E C 2.013 178.649 176.600 0.060 0.000 0.984 275 E CA 0.820 57.242 56.400 0.037 0.000 0.806 275 E CB -0.031 29.698 29.700 0.048 0.000 0.750 275 E HN 0.289 nan 8.360 nan 0.000 0.458 276 L N 0.617 121.895 121.223 0.091 0.000 2.079 276 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 276 L C 2.466 179.379 176.870 0.071 0.000 1.081 276 L CA 0.727 55.625 54.840 0.097 0.000 0.752 276 L CB -0.419 41.690 42.059 0.084 0.000 0.896 276 L HN 0.055 nan 8.230 nan 0.000 0.433 277 V N -0.720 119.224 119.914 0.050 0.000 2.287 277 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 277 V C 2.376 178.508 176.094 0.064 0.000 1.053 277 V CA 1.681 64.008 62.300 0.045 0.000 1.027 277 V CB -0.279 31.560 31.823 0.026 0.000 0.646 277 V HN 0.214 nan 8.190 nan 0.000 0.447 278 V N -0.424 119.527 119.914 0.061 0.000 2.515 278 V HA -0.206 3.914 4.120 -0.000 0.000 0.250 278 V C 2.147 178.316 176.094 0.126 0.000 1.058 278 V CA 1.826 64.172 62.300 0.077 0.000 1.064 278 V CB -0.457 31.391 31.823 0.042 0.000 0.675 278 V HN 0.440 nan 8.190 nan 0.000 0.461 279 I N -0.286 120.348 120.570 0.108 0.000 2.226 279 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 279 I C 2.267 178.542 176.117 0.263 0.000 1.100 279 I CA 1.742 63.148 61.300 0.176 0.000 1.374 279 I CB -0.245 37.824 38.000 0.115 0.000 1.057 279 I HN 0.236 nan 8.210 nan 0.000 0.413 280 I N 0.473 121.141 120.570 0.164 0.000 2.226 280 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 280 I C 2.639 178.828 176.117 0.119 0.000 1.100 280 I CA 1.674 63.054 61.300 0.133 0.000 1.374 280 I CB -0.942 37.119 38.000 0.101 0.000 1.057 280 I HN 0.282 nan 8.210 nan 0.000 0.413 281 G N 0.083 108.959 108.800 0.128 0.000 2.402 281 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.216 281 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.216 281 G C 1.412 176.394 174.900 0.137 0.000 1.162 281 G CA 0.493 45.656 45.100 0.104 0.000 0.777 281 G HN 0.546 nan 8.290 nan 0.000 0.539 282 W N 1.981 123.291 121.300 0.017 0.000 2.338 282 W HA 0.016 4.676 4.660 -0.000 0.000 0.304 282 W C 2.564 179.063 176.519 -0.034 0.000 1.212 282 W CA 2.143 59.512 57.345 0.040 0.000 1.264 282 W CB -0.237 29.206 29.460 -0.029 0.000 1.142 282 W HN 0.229 nan 8.180 nan 0.000 0.512 283 A N 0.629 123.280 122.820 -0.282 0.000 2.070 283 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 283 A C 1.900 179.153 177.584 -0.552 0.000 1.159 283 A CA 1.803 53.343 52.037 -0.829 0.000 0.656 283 A CB -0.691 17.768 19.000 -0.901 0.000 0.800 283 A HN 0.458 nan 8.150 nan 0.000 0.453 284 K N -0.931 119.330 120.400 -0.233 0.000 2.283 284 K HA -0.104 4.216 4.320 -0.000 0.000 0.202 284 K C 1.325 177.790 176.600 -0.225 0.000 1.048 284 K CA 1.067 57.282 56.287 -0.121 0.000 0.948 284 K CB -0.197 32.196 32.500 -0.177 0.000 0.742 284 K HN 0.605 nan 8.250 nan 0.000 0.458 285 H N 0.181 119.140 119.070 -0.186 0.000 2.548 285 H HA 0.129 4.685 4.556 -0.000 0.000 0.268 285 H C 0.515 175.791 175.328 -0.086 0.000 0.975 285 H CA 0.298 56.278 56.048 -0.112 0.000 1.195 285 H CB 0.120 29.735 29.762 -0.246 0.000 1.397 285 H HN 0.074 nan 8.280 nan 0.000 0.572 286 I N 3.622 124.077 120.570 -0.191 0.000 2.517 286 I HA 0.054 4.224 4.170 -0.000 0.000 0.285 286 I C -2.005 174.111 176.117 -0.002 0.000 1.106 286 I CA -1.743 59.454 61.300 -0.171 0.000 1.402 286 I CB 0.669 38.434 38.000 -0.392 0.000 1.399 286 I HN -0.227 nan 8.210 nan 0.000 0.535 287 P HA -0.046 nan 4.420 nan 0.000 0.256 287 P C 0.874 178.191 177.300 0.028 0.000 1.173 287 P CA 0.899 64.003 63.100 0.005 0.000 0.768 287 P CB 0.372 32.057 31.700 -0.024 0.000 0.758 288 G N 2.800 111.616 108.800 0.026 0.000 2.199 288 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.254 288 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.254 288 G C 0.784 175.707 174.900 0.039 0.000 0.982 288 G CA 0.195 45.307 45.100 0.020 0.000 0.632 288 G HN 0.495 nan 8.290 nan 0.000 0.529 289 F N 2.947 122.855 119.950 -0.069 0.000 2.113 289 F HA 0.009 4.536 4.527 -0.000 0.000 0.297 289 F C 2.732 178.494 175.800 -0.064 0.000 1.103 289 F CA 2.509 60.464 58.000 -0.074 0.000 1.248 289 F CB -0.299 38.632 39.000 -0.115 0.000 0.999 289 F HN 0.396 nan 8.300 nan 0.000 0.475 290 S N -1.301 114.396 115.700 -0.006 0.000 2.507 290 S HA -0.139 4.331 4.470 -0.000 0.000 0.235 290 S C 1.743 176.264 174.600 -0.132 0.000 0.988 290 S CA 1.059 59.205 58.200 -0.091 0.000 0.944 290 S CB -1.424 61.771 63.200 -0.009 0.000 0.762 290 S HN 0.570 nan 8.310 nan 0.000 0.526 291 T N -0.256 114.228 114.554 -0.117 0.000 3.081 291 T HA 0.353 4.703 4.350 -0.000 0.000 0.255 291 T C 0.683 175.306 174.700 -0.128 0.000 1.113 291 T CA -0.319 61.722 62.100 -0.097 0.000 1.082 291 T CB -0.520 68.311 68.868 -0.061 0.000 0.939 291 T HN 0.317 nan 8.240 nan 0.000 0.506 292 L N 2.814 123.914 121.223 -0.205 0.000 2.472 292 L HA 0.341 4.681 4.340 -0.000 0.000 0.260 292 L C 1.102 177.856 176.870 -0.193 0.000 1.209 292 L CA -0.835 53.881 54.840 -0.207 0.000 0.817 292 L CB 0.369 42.243 42.059 -0.308 0.000 1.106 292 L HN 0.315 nan 8.230 nan 0.000 0.479 293 S N 0.563 116.178 115.700 -0.142 0.000 2.584 293 S HA 0.031 4.501 4.470 -0.000 0.000 0.270 293 S C 0.815 175.334 174.600 -0.135 0.000 1.346 293 S CA -0.657 57.476 58.200 -0.111 0.000 1.018 293 S CB 0.896 64.052 63.200 -0.073 0.000 0.899 293 S HN 0.545 nan 8.310 nan 0.000 0.542 294 L N 2.205 123.367 121.223 -0.101 0.000 2.079 294 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 294 L C 2.536 179.363 176.870 -0.072 0.000 1.081 294 L CA 2.371 57.157 54.840 -0.090 0.000 0.752 294 L CB -1.758 40.267 42.059 -0.056 0.000 0.896 294 L HN 0.954 nan 8.230 nan 0.000 0.433 295 A N -0.656 122.130 122.820 -0.056 0.000 1.851 295 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 295 A C 2.048 179.614 177.584 -0.029 0.000 1.195 295 A CA 1.975 53.991 52.037 -0.035 0.000 0.622 295 A CB -1.024 17.960 19.000 -0.027 0.000 0.831 295 A HN 0.508 nan 8.150 nan 0.000 0.444 296 D N -0.548 119.822 120.400 -0.051 0.000 2.149 296 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 296 D C 2.222 178.481 176.300 -0.069 0.000 0.990 296 D CA 1.456 55.428 54.000 -0.046 0.000 0.839 296 D CB -0.410 40.347 40.800 -0.071 0.000 0.948 296 D HN 0.632 nan 8.370 nan 0.000 0.460 297 Q N -0.691 118.998 119.800 -0.185 0.000 2.061 297 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 297 Q C 2.125 178.180 176.000 0.091 0.000 0.984 297 Q CA 0.888 56.533 55.803 -0.264 0.000 0.846 297 Q CB -0.077 28.403 28.738 -0.429 0.000 0.902 297 Q HN 0.227 nan 8.270 nan 0.000 0.421 298 M N 0.104 119.731 119.600 0.045 0.000 2.117 298 M HA -0.125 4.355 4.480 -0.000 0.000 0.262 298 M C 2.167 178.525 176.300 0.095 0.000 1.065 298 M CA 1.445 56.790 55.300 0.075 0.000 1.114 298 M CB -0.600 32.014 32.600 0.024 0.000 1.361 298 M HN 0.094 nan 8.290 nan 0.000 0.408 299 S N 0.927 116.678 115.700 0.085 0.000 2.359 299 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 299 S C 1.979 176.670 174.600 0.153 0.000 1.035 299 S CA 1.094 59.367 58.200 0.121 0.000 1.018 299 S CB -0.403 62.871 63.200 0.123 0.000 0.876 299 S HN 0.447 nan 8.310 nan 0.000 0.448 300 L N 0.961 122.284 121.223 0.166 0.000 2.013 300 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 300 L C 2.334 179.338 176.870 0.223 0.000 1.073 300 L CA 1.297 56.260 54.840 0.205 0.000 0.753 300 L CB -0.737 41.498 42.059 0.293 0.000 0.890 300 L HN 0.308 nan 8.230 nan 0.000 0.432 301 L N -0.802 120.569 121.223 0.246 0.000 2.046 301 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 301 L C 2.695 179.718 176.870 0.255 0.000 1.077 301 L CA 1.296 56.277 54.840 0.234 0.000 0.747 301 L CB -0.507 41.678 42.059 0.209 0.000 0.896 301 L HN 0.329 nan 8.230 nan 0.000 0.432 302 Q N -0.953 118.962 119.800 0.191 0.000 2.291 302 Q HA -0.141 4.199 4.340 -0.000 0.000 0.206 302 Q C 2.254 178.479 176.000 0.375 0.000 0.976 302 Q CA 1.390 57.310 55.803 0.195 0.000 0.875 302 Q CB -0.000 28.794 28.738 0.094 0.000 0.927 302 Q HN 0.391 nan 8.270 nan 0.000 0.450 303 S N -0.435 115.432 115.700 0.280 0.000 2.470 303 S HA 0.126 4.596 4.470 -0.000 0.000 0.222 303 S C 1.578 176.279 174.600 0.167 0.000 1.024 303 S CA 0.542 58.870 58.200 0.213 0.000 0.931 303 S CB 0.385 63.668 63.200 0.138 0.000 0.791 303 S HN 0.410 nan 8.310 nan 0.000 0.513 304 A N 1.162 124.102 122.820 0.201 0.000 2.303 304 A HA 0.149 4.469 4.320 -0.000 0.000 0.217 304 A C 1.718 179.370 177.584 0.113 0.000 1.205 304 A CA -0.134 51.974 52.037 0.119 0.000 0.875 304 A CB -0.567 18.507 19.000 0.124 0.000 0.910 304 A HN 0.756 nan 8.150 nan 0.000 0.501 305 W N -0.324 120.999 121.300 0.038 0.000 2.304 305 W HA -0.324 4.336 4.660 -0.000 0.000 0.315 305 W C 1.469 177.999 176.519 0.018 0.000 1.233 305 W CA 1.921 59.280 57.345 0.024 0.000 1.261 305 W CB -1.284 28.179 29.460 0.005 0.000 1.150 305 W HN 0.353 nan 8.180 nan 0.000 0.494 306 M N 1.877 120.958 119.600 -0.866 0.000 2.132 306 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 306 M C 2.155 178.277 176.300 -0.297 0.000 1.065 306 M CA 2.133 56.961 55.300 -0.787 0.000 1.122 306 M CB -0.697 31.300 32.600 -1.005 0.000 1.365 306 M HN 0.077 nan 8.290 nan 0.000 0.411 307 E N -0.310 119.770 120.200 -0.200 0.000 2.110 307 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 307 E C 2.046 178.628 176.600 -0.029 0.000 0.988 307 E CA 1.608 57.963 56.400 -0.075 0.000 0.804 307 E CB -0.321 29.358 29.700 -0.035 0.000 0.745 307 E HN 0.568 nan 8.360 nan 0.000 0.458 308 I N 0.958 121.513 120.570 -0.025 0.000 2.202 308 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 308 I C 2.385 178.489 176.117 -0.023 0.000 1.091 308 I CA 0.905 62.184 61.300 -0.034 0.000 1.368 308 I CB -0.165 37.823 38.000 -0.021 0.000 1.058 308 I HN 0.091 nan 8.210 nan 0.000 0.410 309 L N 0.353 121.579 121.223 0.004 0.000 2.017 309 L HA -0.224 4.115 4.340 -0.000 0.000 0.208 309 L C 2.523 179.417 176.870 0.040 0.000 1.073 309 L CA 1.557 56.419 54.840 0.038 0.000 0.745 309 L CB -0.385 41.720 42.059 0.077 0.000 0.894 309 L HN 0.218 nan 8.230 nan 0.000 0.432 310 I N -0.613 119.968 120.570 0.018 0.000 2.252 310 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 310 I C 2.471 178.620 176.117 0.053 0.000 1.102 310 I CA 1.152 62.473 61.300 0.035 0.000 1.385 310 I CB -0.152 37.859 38.000 0.019 0.000 1.064 310 I HN 0.249 nan 8.210 nan 0.000 0.414 311 L N 0.502 121.778 121.223 0.087 0.000 2.079 311 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 311 L C 2.536 179.533 176.870 0.211 0.000 1.081 311 L CA 1.610 56.556 54.840 0.176 0.000 0.752 311 L CB -0.845 41.330 42.059 0.193 0.000 0.896 311 L HN 0.328 nan 8.230 nan 0.000 0.433 312 G N -0.921 107.981 108.800 0.170 0.000 2.453 312 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.215 312 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.215 312 G C 1.609 176.470 174.900 -0.066 0.000 1.201 312 G CA 0.878 46.044 45.100 0.109 0.000 0.784 312 G HN 0.263 nan 8.290 nan 0.000 0.545 313 V N 0.441 120.294 119.914 -0.101 0.000 2.490 313 V HA -0.146 3.974 4.120 -0.000 0.000 0.250 313 V C 2.921 178.865 176.094 -0.250 0.000 1.061 313 V CA 1.962 64.100 62.300 -0.269 0.000 1.064 313 V CB -0.248 31.272 31.823 -0.505 0.000 0.670 313 V HN 0.177 nan 8.190 nan 0.000 0.461 314 V N -0.504 119.332 119.914 -0.129 0.000 2.261 314 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 314 V C 2.211 178.219 176.094 -0.143 0.000 1.047 314 V CA 2.800 65.058 62.300 -0.070 0.000 1.015 314 V CB -0.894 30.982 31.823 0.088 0.000 0.642 314 V HN 0.767 nan 8.190 nan 0.000 0.446 315 Y N 0.956 121.037 120.300 -0.366 0.000 2.224 315 Y HA -0.190 4.360 4.550 -0.000 0.000 0.289 315 Y C 2.687 178.338 175.900 -0.415 0.000 1.146 315 Y CA 1.633 59.391 58.100 -0.571 0.000 1.182 315 Y CB -0.095 37.531 38.460 -1.390 0.000 0.983 315 Y HN 0.092 nan 8.280 nan 0.000 0.524 316 R N -0.769 119.515 120.500 -0.361 0.000 2.189 316 R HA -0.074 4.266 4.340 -0.000 0.000 0.223 316 R C 1.727 177.846 176.300 -0.301 0.000 1.092 316 R CA 1.270 57.183 56.100 -0.311 0.000 0.989 316 R CB -0.209 29.944 30.300 -0.245 0.000 0.876 316 R HN 0.215 nan 8.270 nan 0.000 0.457 317 S N 0.665 116.188 115.700 -0.296 0.000 2.556 317 S HA 0.161 4.630 4.470 -0.000 0.000 0.216 317 S C 1.645 176.230 174.600 -0.024 0.000 0.970 317 S CA -0.111 57.966 58.200 -0.205 0.000 0.912 317 S CB 0.194 63.245 63.200 -0.247 0.000 0.790 317 S HN 0.200 nan 8.310 nan 0.000 0.504 318 L N 1.824 122.958 121.223 -0.147 0.000 2.127 318 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 318 L C 2.109 178.949 176.870 -0.050 0.000 1.089 318 L CA 1.307 56.070 54.840 -0.128 0.000 0.757 318 L CB -0.608 41.275 42.059 -0.294 0.000 0.899 318 L HN 0.396 nan 8.230 nan 0.000 0.434 319 S N -1.806 113.888 115.700 -0.009 0.000 2.614 319 S HA 0.231 4.701 4.470 -0.000 0.000 0.230 319 S C 0.133 174.590 174.600 -0.237 0.000 0.952 319 S CA -0.574 57.553 58.200 -0.122 0.000 0.949 319 S CB -0.339 62.737 63.200 -0.207 0.000 0.786 319 S HN 0.091 nan 8.310 nan 0.000 0.478 320 F N 1.406 121.292 119.950 -0.107 0.000 2.594 320 F HA 0.568 5.095 4.527 -0.000 0.000 0.335 320 F C 0.480 176.239 175.800 -0.068 0.000 1.058 320 F CA -1.116 56.834 58.000 -0.084 0.000 0.981 320 F CB 1.297 40.242 39.000 -0.092 0.000 1.289 320 F HN 0.004 nan 8.300 nan 0.000 0.490 321 E N 0.739 121.019 120.200 0.134 0.000 2.185 321 E HA 0.202 4.552 4.350 -0.000 0.000 0.261 321 E C -1.304 175.331 176.600 0.058 0.000 0.879 321 E CA -0.480 55.956 56.400 0.059 0.000 0.756 321 E CB 1.321 31.031 29.700 0.017 0.000 1.152 321 E HN 0.549 nan 8.360 nan 0.000 0.416 322 D N 1.844 122.265 120.400 0.035 0.000 2.983 322 D HA -0.190 4.450 4.640 -0.000 0.000 0.225 322 D C -0.564 175.746 176.300 0.017 0.000 1.174 322 D CA 1.389 55.401 54.000 0.020 0.000 0.831 322 D CB -0.753 40.056 40.800 0.015 0.000 1.104 322 D HN 0.547 nan 8.370 nan 0.000 0.421 323 E N -0.465 119.747 120.200 0.021 0.000 2.266 323 E HA 0.613 4.963 4.350 -0.000 0.000 0.268 323 E C -0.135 176.390 176.600 -0.125 0.000 0.879 323 E CA -0.800 55.585 56.400 -0.026 0.000 0.762 323 E CB 2.094 31.803 29.700 0.015 0.000 1.199 323 E HN 0.001 nan 8.360 nan 0.000 0.422 324 L N 2.385 123.510 121.223 -0.164 0.000 2.305 324 L HA 0.363 4.703 4.340 -0.000 0.000 0.284 324 L C -0.528 176.102 176.870 -0.399 0.000 1.013 324 L CA -0.987 53.673 54.840 -0.298 0.000 0.819 324 L CB 1.591 43.496 42.059 -0.256 0.000 1.227 324 L HN 0.311 nan 8.230 nan 0.000 0.417 325 V N 4.341 123.932 119.914 -0.538 0.000 2.222 325 V HA 0.015 4.135 4.120 -0.000 0.000 0.253 325 V C 0.585 176.460 176.094 -0.364 0.000 1.210 325 V CA -0.090 61.917 62.300 -0.489 0.000 1.079 325 V CB -0.401 31.019 31.823 -0.673 0.000 1.265 325 V HN 0.637 nan 8.190 nan 0.000 0.494 326 Y N 2.439 122.699 120.300 -0.066 0.000 2.352 326 Y HA 0.233 4.783 4.550 -0.000 0.000 0.292 326 Y C 1.324 177.206 175.900 -0.029 0.000 1.136 326 Y CA 1.125 59.223 58.100 -0.004 0.000 1.227 326 Y CB 0.252 38.779 38.460 0.112 0.000 0.991 326 Y HN 0.651 nan 8.280 nan 0.000 0.545 327 A N -1.421 121.449 122.820 0.084 0.000 2.586 327 A HA 0.343 4.663 4.320 -0.000 0.000 0.291 327 A C -0.098 177.461 177.584 -0.041 0.000 1.062 327 A CA -0.475 51.556 52.037 -0.010 0.000 0.666 327 A CB 0.180 19.203 19.000 0.038 0.000 1.281 327 A HN -0.032 nan 8.150 nan 0.000 0.421 328 D N 0.692 121.018 120.400 -0.123 0.000 2.190 328 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 328 D C 0.775 177.106 176.300 0.052 0.000 0.992 328 D CA 2.195 56.160 54.000 -0.058 0.000 0.854 328 D CB 0.050 40.798 40.800 -0.086 0.000 0.936 328 D HN 0.689 nan 8.370 nan 0.000 0.462 329 D N -1.761 118.717 120.400 0.129 0.000 2.427 329 D HA -0.058 4.582 4.640 -0.000 0.000 0.224 329 D C -0.471 175.971 176.300 0.235 0.000 1.157 329 D CA -0.481 53.636 54.000 0.195 0.000 0.828 329 D CB -0.716 40.255 40.800 0.284 0.000 0.974 329 D HN 0.202 nan 8.370 nan 0.000 0.498 330 Y N 0.572 120.889 120.300 0.029 0.000 2.489 330 Y HA 0.327 4.877 4.550 -0.000 0.000 0.339 330 Y C -1.320 174.602 175.900 0.037 0.000 1.135 330 Y CA -0.726 57.400 58.100 0.042 0.000 1.321 330 Y CB 0.562 39.058 38.460 0.060 0.000 1.098 330 Y HN -0.143 nan 8.280 nan 0.000 0.590 331 I N 5.313 125.783 120.570 -0.167 0.000 2.362 331 I HA 0.406 4.576 4.170 -0.000 0.000 0.289 331 I C -0.455 175.554 176.117 -0.180 0.000 0.994 331 I CA -0.591 60.609 61.300 -0.166 0.000 1.158 331 I CB 1.494 39.382 38.000 -0.188 0.000 1.315 331 I HN 0.417 nan 8.210 nan 0.000 0.451 332 M N 5.949 125.502 119.600 -0.077 0.000 2.157 332 M HA 0.249 4.729 4.480 -0.000 0.000 0.354 332 M C -0.561 175.723 176.300 -0.026 0.000 1.170 332 M CA -0.711 54.559 55.300 -0.049 0.000 1.060 332 M CB 1.203 33.860 32.600 0.094 0.000 1.615 332 M HN 0.521 nan 8.290 nan 0.000 0.460 333 D N 1.418 121.798 120.400 -0.034 0.000 2.529 333 D HA 0.195 4.835 4.640 -0.000 0.000 0.273 333 D C 0.464 176.763 176.300 -0.001 0.000 1.197 333 D CA -0.528 53.464 54.000 -0.013 0.000 1.070 333 D CB 0.557 41.349 40.800 -0.013 0.000 1.134 333 D HN 0.573 nan 8.370 nan 0.000 0.590 334 E N -0.604 119.598 120.200 0.003 0.000 2.085 334 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 334 E C 1.228 177.831 176.600 0.005 0.000 0.994 334 E CA 1.469 57.873 56.400 0.007 0.000 0.801 334 E CB -0.091 29.612 29.700 0.006 0.000 0.743 334 E HN 0.443 nan 8.360 nan 0.000 0.453 335 D N 0.805 121.206 120.400 0.000 0.000 2.117 335 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 335 D C 2.022 178.322 176.300 0.000 0.000 0.987 335 D CA 1.102 55.102 54.000 -0.000 0.000 0.829 335 D CB -0.234 40.564 40.800 -0.004 0.000 0.961 335 D HN 0.302 nan 8.370 nan 0.000 0.460 336 Q N 0.448 120.244 119.800 -0.007 0.000 2.124 336 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 336 Q C 2.335 178.343 176.000 0.014 0.000 0.977 336 Q CA 1.035 56.833 55.803 -0.008 0.000 0.850 336 Q CB -0.068 28.643 28.738 -0.045 0.000 0.901 336 Q HN 0.111 nan 8.270 nan 0.000 0.429 337 S N 1.039 116.752 115.700 0.021 0.000 2.368 337 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 337 S C 1.725 176.337 174.600 0.021 0.000 1.030 337 S CA 1.156 59.375 58.200 0.032 0.000 0.999 337 S CB -0.073 63.149 63.200 0.036 0.000 0.844 337 S HN 0.294 nan 8.310 nan 0.000 0.459 338 K N 1.449 121.859 120.400 0.016 0.000 1.991 338 K HA -0.072 4.248 4.320 -0.000 0.000 0.212 338 K C 2.091 178.701 176.600 0.017 0.000 1.049 338 K CA 1.349 57.644 56.287 0.014 0.000 0.932 338 K CB -0.541 31.966 32.500 0.010 0.000 0.717 338 K HN 0.331 nan 8.250 nan 0.000 0.441 339 L N -0.869 120.364 121.223 0.017 0.000 2.456 339 L HA 0.099 4.439 4.340 -0.000 0.000 0.224 339 L C 1.692 178.578 176.870 0.027 0.000 1.148 339 L CA 1.620 56.472 54.840 0.019 0.000 0.825 339 L CB -1.417 40.651 42.059 0.017 0.000 0.937 339 L HN 0.005 nan 8.230 nan 0.000 0.450 340 A N -0.104 122.736 122.820 0.032 0.000 2.308 340 A HA 0.470 4.790 4.320 -0.000 0.000 0.217 340 A C 1.734 179.342 177.584 0.040 0.000 1.216 340 A CA 0.542 52.604 52.037 0.042 0.000 0.864 340 A CB -0.535 18.497 19.000 0.055 0.000 0.902 340 A HN 0.789 nan 8.150 nan 0.000 0.499 341 G N -0.757 108.063 108.800 0.033 0.000 2.160 341 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.251 341 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.251 341 G C 0.365 175.276 174.900 0.019 0.000 1.008 341 G CA 0.546 45.673 45.100 0.046 0.000 0.724 341 G HN 0.583 nan 8.290 nan 0.000 0.514 342 L N -0.523 120.687 121.223 -0.021 0.000 2.965 342 L HA 0.360 4.699 4.340 -0.000 0.000 0.254 342 L C 2.202 179.052 176.870 -0.032 0.000 1.220 342 L CA -0.459 54.331 54.840 -0.084 0.000 1.023 342 L CB 0.246 42.279 42.059 -0.044 0.000 1.355 342 L HN 0.222 nan 8.230 nan 0.000 0.545 343 L N 0.377 121.593 121.223 -0.011 0.000 2.017 343 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 343 L C 1.977 178.845 176.870 -0.003 0.000 1.073 343 L CA 2.070 56.911 54.840 0.002 0.000 0.745 343 L CB -0.274 41.790 42.059 0.007 0.000 0.894 343 L HN 0.261 nan 8.230 nan 0.000 0.432 344 D N -0.721 119.672 120.400 -0.011 0.000 2.117 344 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 344 D C 2.377 178.668 176.300 -0.016 0.000 0.982 344 D CA 1.418 55.413 54.000 -0.008 0.000 0.828 344 D CB -0.153 40.647 40.800 0.000 0.000 0.967 344 D HN 0.359 nan 8.370 nan 0.000 0.464 345 L N 0.775 121.971 121.223 -0.046 0.000 2.005 345 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 345 L C 2.048 178.927 176.870 0.016 0.000 1.072 345 L CA 0.871 55.690 54.840 -0.034 0.000 0.744 345 L CB -0.354 41.645 42.059 -0.101 0.000 0.895 345 L HN -0.048 nan 8.230 nan 0.000 0.433 346 N N 0.256 118.975 118.700 0.032 0.000 2.289 346 N HA -0.169 4.571 4.740 -0.000 0.000 0.184 346 N C 1.483 177.013 175.510 0.033 0.000 1.016 346 N CA 1.133 54.224 53.050 0.068 0.000 0.872 346 N CB -0.472 38.072 38.487 0.094 0.000 0.973 346 N HN 0.414 nan 8.380 nan 0.000 0.433 347 N N 0.168 118.878 118.700 0.017 0.000 2.216 347 N HA -0.017 4.723 4.740 -0.000 0.000 0.183 347 N C 1.606 177.117 175.510 0.002 0.000 1.017 347 N CA 0.767 53.821 53.050 0.007 0.000 0.861 347 N CB 0.044 38.533 38.487 0.003 0.000 0.986 347 N HN 0.201 nan 8.380 nan 0.000 0.428 348 A N 1.238 124.060 122.820 0.004 0.000 1.930 348 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 348 A C 2.051 179.635 177.584 -0.000 0.000 1.175 348 A CA 0.847 52.883 52.037 -0.001 0.000 0.627 348 A CB -0.480 18.520 19.000 0.001 0.000 0.815 348 A HN 0.181 nan 8.150 nan 0.000 0.443 349 I N -0.406 120.172 120.570 0.013 0.000 2.315 349 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 349 I C 2.244 178.359 176.117 -0.003 0.000 1.117 349 I CA 0.988 62.296 61.300 0.013 0.000 1.404 349 I CB -0.303 37.713 38.000 0.027 0.000 1.071 349 I HN 0.278 nan 8.210 nan 0.000 0.419 350 L N 0.112 121.332 121.223 -0.005 0.000 2.141 350 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 350 L C 2.638 179.499 176.870 -0.015 0.000 1.094 350 L CA 1.142 55.975 54.840 -0.011 0.000 0.763 350 L CB -0.465 41.590 42.059 -0.006 0.000 0.908 350 L HN 0.352 nan 8.230 nan 0.000 0.437 351 Q N 0.240 120.028 119.800 -0.020 0.000 2.119 351 Q HA -0.188 4.152 4.340 -0.000 0.000 0.201 351 Q C 2.355 178.317 176.000 -0.063 0.000 0.972 351 Q CA 1.231 57.013 55.803 -0.036 0.000 0.847 351 Q CB 0.073 28.790 28.738 -0.034 0.000 0.903 351 Q HN 0.515 nan 8.270 nan 0.000 0.433 352 L N -0.501 120.688 121.223 -0.056 0.000 2.056 352 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 352 L C 2.352 179.189 176.870 -0.055 0.000 1.078 352 L CA 0.727 55.509 54.840 -0.098 0.000 0.749 352 L CB -0.315 41.740 42.059 -0.007 0.000 0.901 352 L HN 0.116 nan 8.230 nan 0.000 0.433 353 V N 0.077 120.007 119.914 0.026 0.000 2.295 353 V HA -0.303 3.816 4.120 -0.000 0.000 0.246 353 V C 2.646 178.763 176.094 0.039 0.000 1.049 353 V CA 1.750 64.091 62.300 0.067 0.000 1.024 353 V CB -0.642 31.191 31.823 0.016 0.000 0.648 353 V HN 0.456 nan 8.190 nan 0.000 0.447 354 K N 1.142 121.539 120.400 -0.005 0.000 2.020 354 K HA -0.277 4.043 4.320 -0.000 0.000 0.212 354 K C 2.230 178.816 176.600 -0.023 0.000 1.050 354 K CA 2.338 58.618 56.287 -0.013 0.000 0.929 354 K CB -0.458 32.028 32.500 -0.024 0.000 0.714 354 K HN 0.453 nan 8.250 nan 0.000 0.443 355 K N -0.740 119.611 120.400 -0.081 0.000 2.057 355 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 355 K C 2.194 178.755 176.600 -0.065 0.000 1.049 355 K CA 1.488 57.701 56.287 -0.122 0.000 0.931 355 K CB -0.221 32.133 32.500 -0.243 0.000 0.714 355 K HN 0.120 nan 8.250 nan 0.000 0.440 356 Y N 1.255 121.558 120.300 0.004 0.000 2.293 356 Y HA -0.097 4.453 4.550 -0.000 0.000 0.291 356 Y C 2.049 177.951 175.900 0.003 0.000 1.137 356 Y CA 1.039 59.148 58.100 0.014 0.000 1.202 356 Y CB -0.074 38.401 38.460 0.026 0.000 0.990 356 Y HN 0.059 nan 8.280 nan 0.000 0.537 357 K N -0.745 119.738 120.400 0.138 0.000 2.026 357 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 357 K C 2.472 179.104 176.600 0.054 0.000 1.048 357 K CA 1.519 57.845 56.287 0.065 0.000 0.929 357 K CB -0.459 32.059 32.500 0.029 0.000 0.713 357 K HN 0.106 nan 8.250 nan 0.000 0.439 358 S N 0.886 116.612 115.700 0.042 0.000 2.383 358 S HA -0.108 4.362 4.470 -0.000 0.000 0.229 358 S C 1.838 176.462 174.600 0.041 0.000 1.030 358 S CA 1.199 59.416 58.200 0.028 0.000 1.002 358 S CB -0.085 63.121 63.200 0.010 0.000 0.829 358 S HN 0.204 nan 8.310 nan 0.000 0.467 359 M N 0.434 120.074 119.600 0.068 0.000 2.595 359 M HA 0.201 4.681 4.480 -0.000 0.000 0.248 359 M C 0.123 176.468 176.300 0.075 0.000 1.119 359 M CA 0.403 55.746 55.300 0.072 0.000 1.079 359 M CB -0.036 32.634 32.600 0.117 0.000 1.472 359 M HN 0.103 nan 8.290 nan 0.000 0.501 360 K N 1.497 121.947 120.400 0.084 0.000 3.244 360 K HA -0.159 4.161 4.320 -0.000 0.000 0.270 360 K C -0.557 176.104 176.600 0.102 0.000 1.016 360 K CA -0.050 56.286 56.287 0.081 0.000 0.754 360 K CB -1.864 30.682 32.500 0.076 0.000 1.326 360 K HN 0.237 nan 8.250 nan 0.000 0.465 361 L N 1.913 123.208 121.223 0.120 0.000 2.601 361 L HA -0.053 4.287 4.340 -0.000 0.000 0.277 361 L C 0.519 177.484 176.870 0.158 0.000 1.219 361 L CA 1.139 56.044 54.840 0.108 0.000 0.915 361 L CB 0.309 42.367 42.059 -0.003 0.000 1.160 361 L HN 0.135 nan 8.230 nan 0.000 0.494 362 E N 3.867 124.169 120.200 0.171 0.000 2.250 362 E HA 0.159 4.509 4.350 -0.000 0.000 0.269 362 E C 0.426 177.119 176.600 0.154 0.000 1.018 362 E CA -0.635 55.887 56.400 0.203 0.000 0.873 362 E CB 1.247 31.087 29.700 0.234 0.000 1.134 362 E HN 0.534 nan 8.360 nan 0.000 0.403 363 K N 1.167 121.649 120.400 0.136 0.000 2.103 363 K HA -0.239 4.081 4.320 -0.000 0.000 0.207 363 K C 1.280 177.817 176.600 -0.106 0.000 1.048 363 K CA 1.586 57.826 56.287 -0.078 0.000 0.930 363 K CB 0.139 32.644 32.500 0.007 0.000 0.716 363 K HN 0.379 nan 8.250 nan 0.000 0.444 364 E N 0.661 120.793 120.200 -0.112 0.000 2.118 364 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 364 E C 1.681 178.073 176.600 -0.347 0.000 0.992 364 E CA 1.632 57.853 56.400 -0.299 0.000 0.804 364 E CB 0.048 29.410 29.700 -0.563 0.000 0.741 364 E HN 0.413 nan 8.360 nan 0.000 0.458 365 E N -0.569 119.502 120.200 -0.215 0.000 2.112 365 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 365 E C 1.775 178.312 176.600 -0.104 0.000 0.979 365 E CA 0.554 56.878 56.400 -0.127 0.000 0.814 365 E CB -0.181 29.524 29.700 0.008 0.000 0.762 365 E HN 0.246 nan 8.360 nan 0.000 0.460 366 F N 2.223 121.997 119.950 -0.293 0.000 2.102 366 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 366 F C 2.172 177.799 175.800 -0.290 0.000 1.105 366 F CA 1.559 59.333 58.000 -0.377 0.000 1.239 366 F CB -0.622 37.941 39.000 -0.729 0.000 0.991 366 F HN -0.089 nan 8.300 nan 0.000 0.474 367 V N -1.968 117.545 119.914 -0.669 0.000 2.515 367 V HA -0.176 3.943 4.120 -0.000 0.000 0.250 367 V C 2.013 177.938 176.094 -0.281 0.000 1.058 367 V CA 2.302 64.226 62.300 -0.628 0.000 1.064 367 V CB -1.758 29.861 31.823 -0.340 0.000 0.675 367 V HN 0.445 nan 8.190 nan 0.000 0.461 368 T N 1.053 115.482 114.554 -0.209 0.000 2.857 368 T HA 0.022 4.371 4.350 -0.000 0.000 0.266 368 T C 1.836 176.497 174.700 -0.065 0.000 1.048 368 T CA 1.641 63.680 62.100 -0.102 0.000 1.139 368 T CB -0.323 68.487 68.868 -0.097 0.000 0.874 368 T HN 0.320 nan 8.240 nan 0.000 0.455 369 L N 1.077 122.243 121.223 -0.095 0.000 2.093 369 L HA 0.081 4.421 4.340 -0.000 0.000 0.208 369 L C 2.344 179.187 176.870 -0.045 0.000 1.085 369 L CA 1.581 56.398 54.840 -0.038 0.000 0.755 369 L CB -0.692 41.361 42.059 -0.011 0.000 0.904 369 L HN 0.140 nan 8.230 nan 0.000 0.435 370 K N -1.113 119.196 120.400 -0.152 0.000 2.026 370 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 370 K C 2.080 178.762 176.600 0.136 0.000 1.048 370 K CA 1.412 57.630 56.287 -0.115 0.000 0.929 370 K CB -0.166 32.075 32.500 -0.433 0.000 0.713 370 K HN 0.336 nan 8.250 nan 0.000 0.439 371 A N 0.883 123.807 122.820 0.173 0.000 1.898 371 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 371 A C 2.049 179.662 177.584 0.048 0.000 1.181 371 A CA 1.206 53.311 52.037 0.113 0.000 0.620 371 A CB -0.496 18.502 19.000 -0.003 0.000 0.819 371 A HN 0.229 nan 8.150 nan 0.000 0.442 372 I N -0.225 120.369 120.570 0.040 0.000 2.226 372 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 372 I C 2.963 179.107 176.117 0.044 0.000 1.100 372 I CA 0.962 62.286 61.300 0.040 0.000 1.374 372 I CB -0.316 37.706 38.000 0.037 0.000 1.057 372 I HN 0.365 nan 8.210 nan 0.000 0.413 373 A N 0.767 123.615 122.820 0.047 0.000 1.908 373 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 373 A C 2.248 179.871 177.584 0.065 0.000 1.181 373 A CA 1.676 53.743 52.037 0.049 0.000 0.627 373 A CB -0.787 18.239 19.000 0.043 0.000 0.818 373 A HN 0.396 nan 8.150 nan 0.000 0.445 374 L N -0.251 121.022 121.223 0.084 0.000 1.994 374 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 374 L C 2.618 179.546 176.870 0.097 0.000 1.071 374 L CA 2.412 57.308 54.840 0.094 0.000 0.745 374 L CB -0.893 41.203 42.059 0.061 0.000 0.892 374 L HN 0.312 nan 8.230 nan 0.000 0.431 375 A N -0.854 122.014 122.820 0.079 0.000 2.015 375 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 375 A C 1.909 179.536 177.584 0.072 0.000 1.163 375 A CA 1.609 53.700 52.037 0.090 0.000 0.646 375 A CB -0.756 18.288 19.000 0.073 0.000 0.806 375 A HN 0.594 nan 8.150 nan 0.000 0.448 376 N N -0.272 118.461 118.700 0.056 0.000 2.279 376 N HA 0.018 4.758 4.740 -0.000 0.000 0.226 376 N C 1.150 176.682 175.510 0.038 0.000 1.126 376 N CA 0.702 53.775 53.050 0.038 0.000 0.846 376 N CB -0.108 38.392 38.487 0.022 0.000 1.050 376 N HN 0.364 nan 8.380 nan 0.000 0.502 377 S N -0.748 114.985 115.700 0.055 0.000 2.547 377 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 377 S C 0.114 174.739 174.600 0.041 0.000 0.980 377 S CA 0.269 58.502 58.200 0.054 0.000 0.941 377 S CB -0.122 63.129 63.200 0.085 0.000 0.763 377 S HN 0.296 nan 8.310 nan 0.000 0.532 378 D N 1.295 121.713 120.400 0.031 0.000 2.723 378 D HA -0.137 4.503 4.640 -0.000 0.000 0.236 378 D C -0.086 176.215 176.300 0.002 0.000 1.138 378 D CA 1.012 55.019 54.000 0.011 0.000 0.676 378 D CB -1.746 39.055 40.800 0.001 0.000 1.069 378 D HN 0.568 nan 8.370 nan 0.000 0.430 379 S N -0.423 115.289 115.700 0.020 0.000 2.568 379 S HA 0.153 4.623 4.470 -0.000 0.000 0.282 379 S C 1.296 175.845 174.600 -0.085 0.000 1.338 379 S CA -0.146 58.059 58.200 0.008 0.000 1.045 379 S CB 0.949 64.193 63.200 0.073 0.000 0.873 379 S HN 0.377 nan 8.310 nan 0.000 0.516 380 M N 3.450 122.896 119.600 -0.255 0.000 2.561 380 M HA 0.131 4.611 4.480 -0.000 0.000 0.238 380 M C -0.106 175.891 176.300 -0.506 0.000 1.131 380 M CA 0.844 55.900 55.300 -0.407 0.000 1.046 380 M CB -0.167 32.118 32.600 -0.525 0.000 1.532 380 M HN 0.887 nan 8.290 nan 0.000 0.497 381 H N -0.670 118.409 119.070 0.016 0.000 2.581 381 H HA 0.370 4.926 4.556 -0.000 0.000 0.275 381 H C -0.292 175.040 175.328 0.008 0.000 1.126 381 H CA -0.495 55.559 56.048 0.011 0.000 1.097 381 H CB 0.070 29.838 29.762 0.011 0.000 1.626 381 H HN 0.215 nan 8.280 nan 0.000 0.565 382 I N 1.775 122.384 120.570 0.065 0.000 2.710 382 I HA -0.102 4.068 4.170 -0.000 0.000 0.286 382 I C 0.999 177.136 176.117 0.032 0.000 1.181 382 I CA 0.654 61.981 61.300 0.045 0.000 1.430 382 I CB 1.086 39.101 38.000 0.025 0.000 1.367 382 I HN 0.469 nan 8.210 nan 0.000 0.577 383 E N 3.014 123.227 120.200 0.021 0.000 2.075 383 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 383 E C 0.161 176.762 176.600 0.001 0.000 0.969 383 E CA 0.624 57.031 56.400 0.010 0.000 0.815 383 E CB 0.200 29.900 29.700 0.000 0.000 0.776 383 E HN 0.520 nan 8.360 nan 0.000 0.457 384 D N 0.983 121.379 120.400 -0.006 0.000 2.505 384 D HA 0.090 4.730 4.640 -0.000 0.000 0.242 384 D C 0.900 177.197 176.300 -0.004 0.000 1.136 384 D CA -0.201 53.794 54.000 -0.009 0.000 0.954 384 D CB 1.090 41.878 40.800 -0.020 0.000 1.002 384 D HN -0.185 nan 8.370 nan 0.000 0.512 385 V N 3.168 123.083 119.914 0.001 0.000 2.252 385 V HA -0.243 3.877 4.120 -0.000 0.000 0.249 385 V C 2.313 178.410 176.094 0.006 0.000 1.056 385 V CA 1.513 63.815 62.300 0.004 0.000 1.022 385 V CB -0.247 31.578 31.823 0.003 0.000 0.641 385 V HN 0.491 nan 8.190 nan 0.000 0.445 386 E N 0.311 120.513 120.200 0.003 0.000 2.085 386 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 386 E C 2.373 178.976 176.600 0.005 0.000 0.994 386 E CA 1.621 58.024 56.400 0.004 0.000 0.801 386 E CB -0.591 29.110 29.700 0.002 0.000 0.743 386 E HN 0.605 nan 8.360 nan 0.000 0.453 387 A N 1.009 123.828 122.820 -0.002 0.000 1.902 387 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 387 A C 2.626 180.213 177.584 0.005 0.000 1.181 387 A CA 1.448 53.482 52.037 -0.005 0.000 0.623 387 A CB -0.628 18.360 19.000 -0.020 0.000 0.818 387 A HN 0.141 nan 8.150 nan 0.000 0.443 388 V N -0.068 119.851 119.914 0.009 0.000 2.427 388 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 388 V C 2.726 178.840 176.094 0.033 0.000 1.051 388 V CA 2.279 64.595 62.300 0.027 0.000 1.048 388 V CB -0.650 31.190 31.823 0.029 0.000 0.666 388 V HN 0.739 nan 8.190 nan 0.000 0.456 389 Q N 0.590 120.405 119.800 0.025 0.000 2.119 389 Q HA -0.187 4.153 4.340 -0.000 0.000 0.201 389 Q C 2.230 178.251 176.000 0.034 0.000 0.972 389 Q CA 1.687 57.508 55.803 0.029 0.000 0.847 389 Q CB -0.383 28.368 28.738 0.022 0.000 0.903 389 Q HN 0.372 nan 8.270 nan 0.000 0.433 390 K N 0.029 120.445 120.400 0.026 0.000 2.057 390 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 390 K C 1.939 178.559 176.600 0.033 0.000 1.049 390 K CA 1.199 57.501 56.287 0.025 0.000 0.931 390 K CB -0.582 31.926 32.500 0.013 0.000 0.714 390 K HN 0.375 nan 8.250 nan 0.000 0.440 391 L N 1.952 123.197 121.223 0.037 0.000 2.046 391 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 391 L C 2.276 179.180 176.870 0.057 0.000 1.077 391 L CA 1.718 56.587 54.840 0.049 0.000 0.747 391 L CB -0.523 41.578 42.059 0.069 0.000 0.896 391 L HN 0.224 nan 8.230 nan 0.000 0.432 392 Q N -0.889 118.947 119.800 0.059 0.000 2.096 392 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 392 Q C 1.940 177.998 176.000 0.097 0.000 0.982 392 Q CA 1.862 57.706 55.803 0.068 0.000 0.850 392 Q CB -0.301 28.470 28.738 0.054 0.000 0.901 392 Q HN 0.587 nan 8.270 nan 0.000 0.422 393 D N -0.061 120.391 120.400 0.087 0.000 2.117 393 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 393 D C 1.906 178.249 176.300 0.072 0.000 0.987 393 D CA 1.354 55.414 54.000 0.101 0.000 0.829 393 D CB 0.134 40.973 40.800 0.065 0.000 0.961 393 D HN 0.197 nan 8.370 nan 0.000 0.460 394 V N -0.988 118.955 119.914 0.049 0.000 2.427 394 V HA -0.132 3.988 4.120 -0.000 0.000 0.248 394 V C 2.380 178.498 176.094 0.040 0.000 1.051 394 V CA 1.207 63.525 62.300 0.030 0.000 1.048 394 V CB -0.870 30.964 31.823 0.019 0.000 0.666 394 V HN 0.211 nan 8.190 nan 0.000 0.456 395 L N -0.067 121.193 121.223 0.061 0.000 2.109 395 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 395 L C 2.845 179.786 176.870 0.118 0.000 1.086 395 L CA 2.100 56.980 54.840 0.067 0.000 0.760 395 L CB -0.984 41.108 42.059 0.054 0.000 0.910 395 L HN 0.515 nan 8.230 nan 0.000 0.437 396 H N 0.333 119.418 119.070 0.026 0.000 2.357 396 H HA -0.223 4.333 4.556 -0.000 0.000 0.301 396 H C 2.222 177.574 175.328 0.039 0.000 1.082 396 H CA 1.710 57.777 56.048 0.033 0.000 1.342 396 H CB 0.353 30.133 29.762 0.030 0.000 1.389 396 H HN 0.380 nan 8.280 nan 0.000 0.511 397 E N 0.445 120.591 120.200 -0.090 0.000 2.110 397 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 397 E C 2.310 178.888 176.600 -0.035 0.000 0.988 397 E CA 0.932 57.243 56.400 -0.148 0.000 0.804 397 E CB -0.132 29.516 29.700 -0.086 0.000 0.745 397 E HN 0.562 nan 8.360 nan 0.000 0.458 398 A N 1.118 123.950 122.820 0.020 0.000 1.877 398 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 398 A C 2.157 179.801 177.584 0.101 0.000 1.186 398 A CA 1.395 53.464 52.037 0.053 0.000 0.620 398 A CB -0.716 18.309 19.000 0.042 0.000 0.822 398 A HN 0.403 nan 8.150 nan 0.000 0.443 399 L N -0.591 120.699 121.223 0.110 0.000 2.017 399 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 399 L C 2.462 179.442 176.870 0.184 0.000 1.073 399 L CA 2.759 57.697 54.840 0.164 0.000 0.745 399 L CB -0.724 41.441 42.059 0.178 0.000 0.894 399 L HN 0.445 nan 8.230 nan 0.000 0.432 400 Q N -0.272 119.592 119.800 0.106 0.000 2.084 400 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 400 Q C 1.979 178.016 176.000 0.061 0.000 0.978 400 Q CA 2.161 57.999 55.803 0.058 0.000 0.844 400 Q CB -0.572 28.117 28.738 -0.083 0.000 0.898 400 Q HN 0.663 nan 8.270 nan 0.000 0.426 401 D N -1.355 119.078 120.400 0.055 0.000 2.097 401 D HA -0.203 4.437 4.640 -0.000 0.000 0.195 401 D C 1.723 178.077 176.300 0.091 0.000 0.989 401 D CA 1.285 55.318 54.000 0.055 0.000 0.827 401 D CB -0.420 40.411 40.800 0.051 0.000 0.966 401 D HN 0.406 nan 8.370 nan 0.000 0.456 402 Y N 1.387 121.708 120.300 0.036 0.000 2.097 402 Y HA -0.181 4.369 4.550 -0.000 0.000 0.282 402 Y C 2.076 178.026 175.900 0.083 0.000 1.152 402 Y CA 1.997 60.130 58.100 0.054 0.000 1.136 402 Y CB -0.179 38.320 38.460 0.065 0.000 0.975 402 Y HN -0.044 nan 8.280 nan 0.000 0.498 403 E N 0.196 120.459 120.200 0.105 0.000 2.106 403 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 403 E C 2.390 178.994 176.600 0.006 0.000 0.984 403 E CA 1.050 57.488 56.400 0.065 0.000 0.806 403 E CB -0.686 29.107 29.700 0.154 0.000 0.750 403 E HN 0.587 nan 8.360 nan 0.000 0.458 404 A N 0.857 123.679 122.820 0.004 0.000 1.969 404 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 404 A C 2.374 179.929 177.584 -0.048 0.000 1.169 404 A CA 1.742 53.774 52.037 -0.008 0.000 0.635 404 A CB -0.624 18.376 19.000 0.000 0.000 0.810 404 A HN 0.323 nan 8.150 nan 0.000 0.445 405 G N -2.200 106.545 108.800 -0.092 0.000 2.595 405 G HA2 0.077 4.036 3.960 -0.000 0.000 0.213 405 G HA3 0.077 4.036 3.960 -0.000 0.000 0.213 405 G C 1.459 176.238 174.900 -0.201 0.000 1.141 405 G CA 0.388 45.417 45.100 -0.119 0.000 0.806 405 G HN 0.394 nan 8.290 nan 0.000 0.530 406 Q N -0.075 119.522 119.800 -0.338 0.000 2.392 406 Q HA 0.116 4.456 4.340 -0.000 0.000 0.219 406 Q C 0.141 175.811 176.000 -0.550 0.000 0.895 406 Q CA 0.471 55.981 55.803 -0.488 0.000 0.929 406 Q CB 0.533 28.755 28.738 -0.861 0.000 1.077 406 Q HN 0.503 nan 8.270 nan 0.000 0.532 407 H N 0.007 118.980 119.070 -0.162 0.000 2.386 407 H HA 0.310 4.865 4.556 -0.000 0.000 0.232 407 H C 0.793 176.095 175.328 -0.044 0.000 1.416 407 H CA -0.105 55.898 56.048 -0.075 0.000 1.285 407 H CB 0.286 30.024 29.762 -0.039 0.000 1.625 407 H HN 0.106 nan 8.280 nan 0.000 0.521 408 M N 0.296 119.894 119.600 -0.003 0.000 2.358 408 M HA -0.142 4.338 4.480 -0.000 0.000 0.264 408 M C 2.302 178.618 176.300 0.027 0.000 1.064 408 M CA 1.331 56.634 55.300 0.006 0.000 1.093 408 M CB 0.084 32.671 32.600 -0.022 0.000 1.401 408 M HN 0.331 nan 8.290 nan 0.000 0.440 409 E N 0.299 120.526 120.200 0.044 0.000 2.268 409 E HA -0.169 4.180 4.350 -0.000 0.000 0.195 409 E C -0.094 176.539 176.600 0.054 0.000 0.995 409 E CA 1.235 57.663 56.400 0.047 0.000 0.836 409 E CB -0.241 29.493 29.700 0.056 0.000 0.763 409 E HN 0.332 nan 8.360 nan 0.000 0.491 410 D N 1.254 121.698 120.400 0.073 0.000 2.375 410 D HA 0.170 4.810 4.640 -0.000 0.000 0.259 410 D C -1.880 174.452 176.300 0.053 0.000 1.235 410 D CA -2.468 51.565 54.000 0.055 0.000 0.924 410 D CB 1.564 42.392 40.800 0.047 0.000 1.143 410 D HN -0.172 nan 8.370 nan 0.000 0.529 411 P HA -0.088 nan 4.420 nan 0.000 0.226 411 P C 0.501 177.826 177.300 0.041 0.000 1.146 411 P CA 0.457 63.580 63.100 0.038 0.000 0.773 411 P CB 0.366 32.083 31.700 0.028 0.000 0.772 412 R N -0.659 119.865 120.500 0.039 0.000 2.586 412 R HA 0.241 4.581 4.340 -0.000 0.000 0.336 412 R C 2.126 178.450 176.300 0.040 0.000 1.060 412 R CA -0.284 55.840 56.100 0.040 0.000 1.079 412 R CB -0.011 30.308 30.300 0.031 0.000 1.317 412 R HN 0.053 nan 8.270 nan 0.000 0.568 413 R N 0.975 121.498 120.500 0.039 0.000 2.090 413 R HA -0.034 4.306 4.340 -0.000 0.000 0.228 413 R C 1.898 178.230 176.300 0.053 0.000 1.110 413 R CA 1.466 57.579 56.100 0.021 0.000 0.973 413 R CB -0.003 30.279 30.300 -0.029 0.000 0.869 413 R HN 0.214 nan 8.270 nan 0.000 0.440 414 A N 0.165 123.036 122.820 0.085 0.000 1.902 414 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 414 A C 2.284 179.929 177.584 0.102 0.000 1.181 414 A CA 1.709 53.817 52.037 0.120 0.000 0.623 414 A CB -1.119 17.972 19.000 0.152 0.000 0.818 414 A HN 0.557 nan 8.150 nan 0.000 0.443 415 G N -0.458 108.390 108.800 0.081 0.000 2.408 415 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 415 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 415 G C 1.654 176.577 174.900 0.039 0.000 1.150 415 G CA 0.993 46.126 45.100 0.055 0.000 0.776 415 G HN 0.579 nan 8.290 nan 0.000 0.542 416 K N -0.384 120.040 120.400 0.041 0.000 2.057 416 K HA 0.009 4.328 4.320 -0.000 0.000 0.207 416 K C 2.627 179.258 176.600 0.053 0.000 1.049 416 K CA 1.054 57.361 56.287 0.034 0.000 0.931 416 K CB -0.196 32.320 32.500 0.027 0.000 0.714 416 K HN 0.161 nan 8.250 nan 0.000 0.440 417 M N 0.780 120.428 119.600 0.079 0.000 2.086 417 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 417 M C 2.229 178.590 176.300 0.101 0.000 1.067 417 M CA 1.604 56.978 55.300 0.123 0.000 1.116 417 M CB -0.871 31.804 32.600 0.124 0.000 1.348 417 M HN 0.159 nan 8.290 nan 0.000 0.407 418 L N -0.823 120.436 121.223 0.060 0.000 2.131 418 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 418 L C 2.351 179.230 176.870 0.016 0.000 1.092 418 L CA 0.938 55.792 54.840 0.023 0.000 0.759 418 L CB -0.527 41.515 42.059 -0.028 0.000 0.903 418 L HN 0.304 nan 8.230 nan 0.000 0.435 419 M N -0.573 119.035 119.600 0.014 0.000 2.686 419 M HA -0.086 4.394 4.480 -0.000 0.000 0.246 419 M C 1.905 178.197 176.300 -0.013 0.000 1.096 419 M CA 1.327 56.625 55.300 -0.002 0.000 1.076 419 M CB -0.401 32.196 32.600 -0.005 0.000 1.504 419 M HN 0.381 nan 8.290 nan 0.000 0.524 420 T N -2.682 111.873 114.554 0.002 0.000 3.065 420 T HA 0.140 4.490 4.350 -0.000 0.000 0.252 420 T C 1.586 176.282 174.700 -0.006 0.000 1.099 420 T CA 0.081 62.153 62.100 -0.047 0.000 1.063 420 T CB -0.204 68.618 68.868 -0.076 0.000 0.948 420 T HN 0.333 nan 8.240 nan 0.000 0.506 421 L N 0.920 122.161 121.223 0.031 0.000 2.083 421 L HA 0.041 4.381 4.340 -0.000 0.000 0.209 421 L C -0.430 176.446 176.870 0.009 0.000 1.083 421 L CA 1.212 56.074 54.840 0.035 0.000 0.752 421 L CB -1.532 40.544 42.059 0.029 0.000 0.899 421 L HN 0.231 nan 8.230 nan 0.000 0.433 422 P HA -0.213 nan 4.420 nan 0.000 0.215 422 P C 1.768 179.058 177.300 -0.017 0.000 1.153 422 P CA 1.159 64.252 63.100 -0.012 0.000 0.853 422 P CB 0.053 31.742 31.700 -0.017 0.000 0.788 423 L N -1.070 120.136 121.223 -0.029 0.000 2.141 423 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 423 L C 2.053 178.912 176.870 -0.019 0.000 1.094 423 L CA 1.593 56.413 54.840 -0.034 0.000 0.763 423 L CB -1.457 40.563 42.059 -0.065 0.000 0.908 423 L HN -0.125 nan 8.230 nan 0.000 0.437 424 L N -0.386 120.835 121.223 -0.003 0.000 2.027 424 L HA -0.157 4.183 4.340 -0.000 0.000 0.206 424 L C 2.717 179.587 176.870 0.000 0.000 1.074 424 L CA 1.863 56.715 54.840 0.020 0.000 0.745 424 L CB -0.720 41.375 42.059 0.059 0.000 0.898 424 L HN 0.303 nan 8.230 nan 0.000 0.433 425 R N -0.291 120.207 120.500 -0.003 0.000 2.073 425 R HA -0.214 4.126 4.340 -0.000 0.000 0.234 425 R C 2.409 178.699 176.300 -0.016 0.000 1.134 425 R CA 2.123 58.215 56.100 -0.012 0.000 0.952 425 R CB -0.699 29.596 30.300 -0.007 0.000 0.850 425 R HN 0.671 nan 8.270 nan 0.000 0.433 426 Q N -0.821 118.971 119.800 -0.012 0.000 2.050 426 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 426 Q C 1.401 177.397 176.000 -0.007 0.000 0.980 426 Q CA 2.344 58.141 55.803 -0.010 0.000 0.840 426 Q CB -0.141 28.591 28.738 -0.010 0.000 0.898 426 Q HN 0.414 nan 8.270 nan 0.000 0.424 427 T N -0.018 114.532 114.554 -0.007 0.000 2.821 427 T HA -0.131 4.218 4.350 -0.000 0.000 0.267 427 T C 1.889 176.585 174.700 -0.006 0.000 1.046 427 T CA 1.241 63.340 62.100 -0.001 0.000 1.139 427 T CB -0.301 68.569 68.868 0.003 0.000 0.871 427 T HN 0.325 nan 8.240 nan 0.000 0.454 428 S N 1.291 116.973 115.700 -0.031 0.000 2.368 428 S HA -0.156 4.314 4.470 -0.000 0.000 0.224 428 S C 2.417 176.978 174.600 -0.066 0.000 1.029 428 S CA 2.040 60.193 58.200 -0.078 0.000 0.988 428 S CB -0.772 62.357 63.200 -0.118 0.000 0.838 428 S HN 0.747 nan 8.310 nan 0.000 0.462 429 T N -0.207 114.327 114.554 -0.035 0.000 2.746 429 T HA -0.047 4.303 4.350 -0.000 0.000 0.267 429 T C 1.769 176.481 174.700 0.020 0.000 1.039 429 T CA 1.286 63.378 62.100 -0.013 0.000 1.142 429 T CB -0.491 68.373 68.868 -0.007 0.000 0.866 429 T HN 0.459 nan 8.240 nan 0.000 0.444 430 K N 1.298 121.716 120.400 0.029 0.000 2.103 430 K HA 0.241 4.561 4.320 -0.000 0.000 0.204 430 K C 2.858 179.525 176.600 0.112 0.000 1.052 430 K CA 0.999 57.322 56.287 0.062 0.000 0.945 430 K CB -0.424 32.103 32.500 0.045 0.000 0.722 430 K HN 0.446 nan 8.250 nan 0.000 0.443 431 A N 1.140 124.019 122.820 0.098 0.000 1.902 431 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 431 A C 2.360 180.126 177.584 0.304 0.000 1.181 431 A CA 1.372 53.528 52.037 0.197 0.000 0.623 431 A CB -0.671 18.410 19.000 0.134 0.000 0.818 431 A HN 0.064 nan 8.150 nan 0.000 0.443 432 V N -0.176 119.822 119.914 0.141 0.000 2.407 432 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 432 V C 2.777 179.032 176.094 0.268 0.000 1.055 432 V CA 2.092 64.498 62.300 0.177 0.000 1.049 432 V CB -0.608 31.249 31.823 0.056 0.000 0.662 432 V HN 0.573 nan 8.190 nan 0.000 0.455 433 Q N -0.707 119.208 119.800 0.191 0.000 2.079 433 Q HA -0.197 4.143 4.340 -0.000 0.000 0.200 433 Q C 2.301 178.433 176.000 0.220 0.000 0.974 433 Q CA 1.631 57.541 55.803 0.178 0.000 0.840 433 Q CB -0.474 28.327 28.738 0.105 0.000 0.898 433 Q HN 0.756 nan 8.270 nan 0.000 0.430 434 H N -0.728 118.403 119.070 0.101 0.000 2.321 434 H HA -0.116 4.440 4.556 -0.000 0.000 0.300 434 H C 1.540 176.820 175.328 -0.079 0.000 1.087 434 H CA 1.493 57.525 56.048 -0.027 0.000 1.319 434 H CB -0.175 29.512 29.762 -0.125 0.000 1.379 434 H HN 0.190 nan 8.280 nan 0.000 0.501 435 F N -0.534 119.624 119.950 0.347 0.000 2.558 435 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 435 F C 2.361 178.312 175.800 0.253 0.000 1.119 435 F CA 0.487 58.684 58.000 0.328 0.000 1.451 435 F CB -0.482 38.783 39.000 0.443 0.000 1.091 435 F HN 0.179 nan 8.300 nan 0.000 0.563 436 Y N 0.922 121.376 120.300 0.256 0.000 2.263 436 Y HA -0.169 4.381 4.550 -0.000 0.000 0.292 436 Y C 1.951 177.902 175.900 0.086 0.000 1.130 436 Y CA 1.712 59.913 58.100 0.168 0.000 1.179 436 Y CB -0.754 37.783 38.460 0.129 0.000 0.998 436 Y HN 0.047 nan 8.280 nan 0.000 0.532 437 N N -0.378 118.375 118.700 0.088 0.000 2.188 437 N HA -0.163 4.577 4.740 -0.000 0.000 0.184 437 N C 1.566 177.011 175.510 -0.109 0.000 1.018 437 N CA 1.102 54.126 53.050 -0.044 0.000 0.858 437 N CB -0.020 38.412 38.487 -0.092 0.000 0.989 437 N HN 0.218 nan 8.380 nan 0.000 0.426 438 I N 1.824 122.330 120.570 -0.106 0.000 2.286 438 I HA -0.224 3.945 4.170 -0.000 0.000 0.248 438 I C 2.333 178.443 176.117 -0.012 0.000 1.115 438 I CA 1.248 62.507 61.300 -0.067 0.000 1.392 438 I CB -0.901 37.090 38.000 -0.014 0.000 1.065 438 I HN 0.187 nan 8.210 nan 0.000 0.418 439 K N 1.163 121.562 120.400 -0.002 0.000 2.057 439 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 439 K C 2.226 178.750 176.600 -0.127 0.000 1.049 439 K CA 1.184 57.444 56.287 -0.044 0.000 0.931 439 K CB -0.008 32.426 32.500 -0.109 0.000 0.714 439 K HN 0.273 nan 8.250 nan 0.000 0.440 440 L N 0.697 121.801 121.223 -0.198 0.000 2.093 440 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 440 L C 2.150 178.967 176.870 -0.087 0.000 1.085 440 L CA 1.250 55.994 54.840 -0.160 0.000 0.755 440 L CB -0.394 41.570 42.059 -0.159 0.000 0.904 440 L HN 0.222 nan 8.230 nan 0.000 0.435 441 E N 0.273 120.428 120.200 -0.075 0.000 2.209 441 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 441 E C 1.562 178.138 176.600 -0.041 0.000 0.993 441 E CA 0.667 57.035 56.400 -0.053 0.000 0.819 441 E CB -0.211 29.456 29.700 -0.055 0.000 0.745 441 E HN 0.610 nan 8.360 nan 0.000 0.477 442 G N 1.334 110.110 108.800 -0.041 0.000 2.166 442 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.260 442 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.260 442 G C 0.778 175.664 174.900 -0.023 0.000 0.986 442 G CA 1.001 46.083 45.100 -0.031 0.000 0.683 442 G HN 0.295 nan 8.290 nan 0.000 0.527 443 K N -0.921 119.467 120.400 -0.019 0.000 2.393 443 K HA 0.342 4.662 4.320 -0.000 0.000 0.193 443 K C 0.458 177.052 176.600 -0.010 0.000 1.026 443 K CA 0.396 56.674 56.287 -0.015 0.000 1.064 443 K CB 1.106 33.597 32.500 -0.014 0.000 0.833 443 K HN 0.280 nan 8.250 nan 0.000 0.521 444 V N 4.445 124.357 119.914 -0.002 0.000 2.350 444 V HA 0.191 4.311 4.120 -0.000 0.000 0.285 444 V C -2.293 173.793 176.094 -0.014 0.000 1.014 444 V CA -2.059 60.243 62.300 0.003 0.000 0.831 444 V CB 1.304 33.152 31.823 0.042 0.000 1.000 444 V HN 0.092 nan 8.190 nan 0.000 0.433 445 P HA 0.305 nan 4.420 nan 0.000 0.271 445 P C -0.920 176.307 177.300 -0.122 0.000 1.216 445 P CA -0.079 62.966 63.100 -0.092 0.000 0.771 445 P CB 0.854 32.483 31.700 -0.119 0.000 0.864 446 M N 2.141 121.671 119.600 -0.118 0.000 2.457 446 M HA 0.313 4.793 4.480 -0.000 0.000 0.300 446 M C -0.030 176.201 176.300 -0.116 0.000 1.141 446 M CA -0.759 54.496 55.300 -0.075 0.000 0.901 446 M CB 2.063 34.739 32.600 0.126 0.000 1.687 446 M HN 0.371 nan 8.290 nan 0.000 0.449 447 H N 0.299 119.375 119.070 0.009 0.000 2.544 447 H HA 0.198 4.754 4.556 -0.000 0.000 0.365 447 H C 0.669 176.031 175.328 0.057 0.000 1.268 447 H CA -0.102 55.959 56.048 0.022 0.000 1.400 447 H CB 0.771 30.533 29.762 -0.000 0.000 1.538 447 H HN 0.546 nan 8.280 nan 0.000 0.597 448 K N 0.544 121.040 120.400 0.161 0.000 2.001 448 K HA -0.207 4.113 4.320 -0.000 0.000 0.223 448 K C 1.887 178.520 176.600 0.055 0.000 1.055 448 K CA 1.646 57.982 56.287 0.082 0.000 0.965 448 K CB -0.585 31.951 32.500 0.061 0.000 0.730 448 K HN 0.464 nan 8.250 nan 0.000 0.449 449 L N 0.043 121.298 121.223 0.054 0.000 1.989 449 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 449 L C 2.200 179.032 176.870 -0.063 0.000 1.071 449 L CA 1.852 56.686 54.840 -0.010 0.000 0.749 449 L CB -0.927 41.133 42.059 0.002 0.000 0.890 449 L HN 0.374 nan 8.230 nan 0.000 0.431 450 F N -0.940 118.936 119.950 -0.123 0.000 2.120 450 F HA -0.284 4.243 4.527 -0.000 0.000 0.300 450 F C 2.181 177.858 175.800 -0.205 0.000 1.095 450 F CA 1.679 59.566 58.000 -0.188 0.000 1.249 450 F CB -0.326 38.645 39.000 -0.047 0.000 0.995 450 F HN 0.135 nan 8.300 nan 0.000 0.480 451 L N 0.685 121.956 121.223 0.080 0.000 2.083 451 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 451 L C 2.401 179.207 176.870 -0.107 0.000 1.083 451 L CA 1.934 56.784 54.840 0.016 0.000 0.752 451 L CB -1.091 41.008 42.059 0.067 0.000 0.899 451 L HN 0.318 nan 8.230 nan 0.000 0.433 452 E N -1.370 118.746 120.200 -0.140 0.000 2.047 452 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 452 E C 2.153 178.589 176.600 -0.273 0.000 0.987 452 E CA 1.116 57.422 56.400 -0.157 0.000 0.799 452 E CB 0.062 29.685 29.700 -0.128 0.000 0.752 452 E HN 0.298 nan 8.360 nan 0.000 0.449 453 M N 0.299 119.576 119.600 -0.539 0.000 2.117 453 M HA -0.134 4.346 4.480 -0.000 0.000 0.262 453 M C 2.427 178.353 176.300 -0.622 0.000 1.065 453 M CA 0.900 55.658 55.300 -0.903 0.000 1.114 453 M CB -0.948 30.443 32.600 -2.016 0.000 1.361 453 M HN 0.227 nan 8.290 nan 0.000 0.408 454 L N 0.651 121.542 121.223 -0.552 0.000 2.131 454 L HA -0.144 4.195 4.340 -0.000 0.000 0.210 454 L C 2.117 179.085 176.870 0.163 0.000 1.092 454 L CA 1.800 56.618 54.840 -0.037 0.000 0.759 454 L CB -0.630 41.379 42.059 -0.084 0.000 0.903 454 L HN 0.233 nan 8.230 nan 0.000 0.435 455 E N -0.178 120.063 120.200 0.068 0.000 2.489 455 E HA 0.203 4.553 4.350 -0.000 0.000 0.193 455 E C 0.908 177.549 176.600 0.069 0.000 1.057 455 E CA 0.454 56.943 56.400 0.148 0.000 0.866 455 E CB -0.145 29.609 29.700 0.090 0.000 0.916 455 E HN 0.483 nan 8.360 nan 0.000 0.500 456 A N 0.000 122.833 122.820 0.022 0.000 2.254 456 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 456 A CA 0.000 52.049 52.037 0.020 0.000 0.836 456 A CB 0.000 19.010 19.000 0.017 0.000 0.831 456 A HN 0.000 nan 8.150 nan 0.000 0.486