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 1kv6_1_B 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 0.000 175.549 175.510 0.066 0.000 1.280 235 N CA 0.000 53.099 53.050 0.081 0.000 0.885 235 N CB 0.000 38.553 38.487 0.110 0.000 1.341 236 K N 2.396 122.828 120.400 0.052 0.000 2.020 236 K HA -0.018 4.301 4.320 -0.000 0.000 0.212 236 K C 1.855 178.494 176.600 0.066 0.000 1.050 236 K CA 1.673 57.994 56.287 0.057 0.000 0.929 236 K CB -0.155 32.373 32.500 0.047 0.000 0.714 236 K HN 0.566 nan 8.250 nan 0.000 0.443 237 I N 0.677 121.265 120.570 0.031 0.000 2.264 237 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 237 I C 2.159 178.288 176.117 0.020 0.000 1.111 237 I CA 1.234 62.533 61.300 -0.002 0.000 1.382 237 I CB -0.995 36.988 38.000 -0.029 0.000 1.060 237 I HN -0.085 nan 8.210 nan 0.000 0.418 238 V N 0.450 120.374 119.914 0.016 0.000 2.358 238 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 238 V C 2.631 178.723 176.094 -0.002 0.000 1.047 238 V CA 1.723 64.006 62.300 -0.028 0.000 1.035 238 V CB -0.613 31.164 31.823 -0.077 0.000 0.658 238 V HN 0.354 nan 8.190 nan 0.000 0.452 239 S N -0.974 114.748 115.700 0.038 0.000 2.343 239 S HA -0.286 4.184 4.470 -0.000 0.000 0.219 239 S C 1.924 176.568 174.600 0.073 0.000 1.033 239 S CA 2.047 60.273 58.200 0.043 0.000 1.014 239 S CB -0.515 62.715 63.200 0.049 0.000 0.915 239 S HN 0.815 nan 8.310 nan 0.000 0.435 240 H N 0.989 120.053 119.070 -0.010 0.000 2.321 240 H HA -0.090 4.466 4.556 0.000 0.000 0.295 240 H C 1.949 177.273 175.328 -0.007 0.000 1.102 240 H CA 1.792 57.834 56.048 -0.010 0.000 1.266 240 H CB -0.222 29.534 29.762 -0.009 0.000 1.363 240 H HN 0.235 nan 8.280 nan 0.000 0.492 241 L N -0.310 121.041 121.223 0.213 0.000 2.131 241 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 241 L C 2.229 179.161 176.870 0.104 0.000 1.092 241 L CA 0.183 55.117 54.840 0.156 0.000 0.759 241 L CB -0.251 41.848 42.059 0.066 0.000 0.903 241 L HN 0.363 nan 8.230 nan 0.000 0.435 242 L N -0.605 120.642 121.223 0.040 0.000 1.994 242 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 242 L C 2.534 179.418 176.870 0.024 0.000 1.071 242 L CA 1.533 56.381 54.840 0.013 0.000 0.745 242 L CB -1.056 41.001 42.059 -0.003 0.000 0.892 242 L HN 0.006 nan 8.230 nan 0.000 0.431 243 V N -0.055 119.862 119.914 0.004 0.000 2.568 243 V HA -0.243 3.877 4.120 -0.000 0.000 0.253 243 V C 2.482 178.553 176.094 -0.038 0.000 1.072 243 V CA 1.466 63.745 62.300 -0.035 0.000 1.084 243 V CB -0.639 31.130 31.823 -0.091 0.000 0.676 243 V HN 0.502 nan 8.190 nan 0.000 0.469 244 A N -1.537 121.298 122.820 0.025 0.000 2.218 244 A HA 0.059 4.379 4.320 -0.000 0.000 0.209 244 A C 1.000 178.716 177.584 0.219 0.000 1.168 244 A CA 0.034 52.114 52.037 0.073 0.000 0.804 244 A CB -0.167 18.924 19.000 0.151 0.000 0.834 244 A HN 0.435 nan 8.150 nan 0.000 0.482 245 E N 2.051 122.340 120.200 0.149 0.000 2.558 245 E HA 0.067 4.417 4.350 -0.000 0.000 0.255 245 E C -2.140 174.486 176.600 0.043 0.000 0.968 245 E CA -1.048 55.388 56.400 0.060 0.000 0.939 245 E CB 0.349 30.059 29.700 0.016 0.000 0.921 245 E HN 0.401 nan 8.360 nan 0.000 0.477 246 P HA 0.042 nan 4.420 nan 0.000 0.275 246 P C -0.550 176.751 177.300 0.003 0.000 1.228 246 P CA -0.453 62.663 63.100 0.027 0.000 0.786 246 P CB 0.635 32.354 31.700 0.031 0.000 0.927 247 E N 1.498 121.708 120.200 0.017 0.000 2.436 247 E HA 0.037 4.387 4.350 -0.000 0.000 0.262 247 E C 0.468 177.064 176.600 -0.006 0.000 1.063 247 E CA -0.211 56.199 56.400 0.017 0.000 0.944 247 E CB 0.033 29.753 29.700 0.034 0.000 0.950 247 E HN 0.330 nan 8.360 nan 0.000 0.444 248 K N 0.924 121.312 120.400 -0.020 0.000 2.339 248 K HA 0.133 4.453 4.320 -0.000 0.000 0.260 248 K C -0.340 176.170 176.600 -0.150 0.000 0.989 248 K CA 0.230 56.450 56.287 -0.111 0.000 0.888 248 K CB 0.241 32.655 32.500 -0.144 0.000 0.983 248 K HN 0.596 nan 8.250 nan 0.000 0.515 249 I N 1.519 121.887 120.570 -0.336 0.000 2.827 249 I HA 0.195 4.365 4.170 -0.000 0.000 0.298 249 I C -1.433 174.377 176.117 -0.512 0.000 1.235 249 I CA -0.943 60.203 61.300 -0.258 0.000 1.021 249 I CB 1.659 39.609 38.000 -0.083 0.000 1.259 249 I HN 0.505 nan 8.210 nan 0.000 0.427 250 Y N 2.438 122.755 120.300 0.029 0.000 2.420 250 Y HA 0.561 5.111 4.550 -0.000 0.000 0.334 250 Y C 0.974 176.906 175.900 0.054 0.000 1.094 250 Y CA -0.561 57.563 58.100 0.040 0.000 1.126 250 Y CB 1.768 40.245 38.460 0.028 0.000 1.217 250 Y HN 0.633 nan 8.280 nan 0.000 0.462 251 A N 2.188 125.130 122.820 0.204 0.000 1.897 251 A HA -0.021 4.299 4.320 -0.000 0.000 0.215 251 A C 0.912 178.578 177.584 0.137 0.000 1.181 251 A CA 0.932 53.086 52.037 0.196 0.000 0.620 251 A CB -0.626 18.593 19.000 0.365 0.000 0.821 251 A HN 0.924 nan 8.150 nan 0.000 0.443 252 M N -0.426 119.244 119.600 0.117 0.000 2.632 252 M HA -0.102 4.378 4.480 -0.000 0.000 0.184 252 M C -2.278 174.014 176.300 -0.013 0.000 0.976 252 M CA 0.099 55.426 55.300 0.046 0.000 0.612 252 M CB -1.847 30.785 32.600 0.053 0.000 1.181 252 M HN 0.343 nan 8.290 nan 0.000 0.840 253 P HA 0.017 nan 4.420 nan 0.000 0.270 253 P C -0.439 176.803 177.300 -0.097 0.000 1.221 253 P CA 0.275 63.273 63.100 -0.170 0.000 0.788 253 P CB 0.587 32.051 31.700 -0.393 0.000 0.904 254 D N 1.133 121.485 120.400 -0.079 0.000 2.232 254 D HA 0.142 4.782 4.640 -0.000 0.000 0.242 254 D C -1.315 174.951 176.300 -0.056 0.000 1.093 254 D CA -1.881 52.089 54.000 -0.050 0.000 0.845 254 D CB 1.389 42.172 40.800 -0.028 0.000 1.124 254 D HN 0.209 nan 8.370 nan 0.000 0.467 255 P HA -0.011 nan 4.420 nan 0.000 0.241 255 P C 0.909 178.190 177.300 -0.032 0.000 1.191 255 P CA 0.377 63.452 63.100 -0.042 0.000 0.771 255 P CB 0.453 32.132 31.700 -0.037 0.000 0.929 256 T N -0.513 114.024 114.554 -0.027 0.000 3.088 256 T HA 0.085 4.435 4.350 -0.000 0.000 0.259 256 T C 0.921 175.608 174.700 -0.021 0.000 1.122 256 T CA 0.489 62.577 62.100 -0.021 0.000 1.095 256 T CB -0.054 68.804 68.868 -0.016 0.000 0.930 256 T HN -0.069 nan 8.240 nan 0.000 0.508 257 V N 3.178 123.076 119.914 -0.026 0.000 2.715 257 V HA 0.465 4.585 4.120 -0.000 0.000 0.310 257 V C -2.210 173.867 176.094 -0.029 0.000 1.054 257 V CA -2.281 60.004 62.300 -0.025 0.000 0.928 257 V CB 1.942 33.750 31.823 -0.025 0.000 1.007 257 V HN 0.072 nan 8.190 nan 0.000 0.437 258 P HA 0.304 nan 4.420 nan 0.000 0.281 258 P C -0.233 177.053 177.300 -0.023 0.000 1.264 258 P CA -0.160 62.927 63.100 -0.023 0.000 0.824 258 P CB 0.658 32.348 31.700 -0.016 0.000 1.092 259 D N -0.181 120.206 120.400 -0.021 0.000 2.569 259 D HA 0.335 4.975 4.640 -0.000 0.000 0.254 259 D C 0.733 177.029 176.300 -0.007 0.000 1.274 259 D CA 0.605 54.596 54.000 -0.016 0.000 1.306 259 D CB -1.346 39.448 40.800 -0.009 0.000 1.139 259 D HN 0.664 nan 8.370 nan 0.000 0.511 260 S N 0.275 115.970 115.700 -0.007 0.000 2.537 260 S HA 0.566 5.036 4.470 -0.000 0.000 0.301 260 S C 1.219 175.820 174.600 0.001 0.000 1.092 260 S CA -0.040 58.157 58.200 -0.004 0.000 1.048 260 S CB 1.289 64.484 63.200 -0.009 0.000 1.053 260 S HN 0.409 nan 8.310 nan 0.000 0.501 261 D N 1.288 121.688 120.400 -0.001 0.000 2.117 261 D HA -0.183 4.456 4.640 -0.000 0.000 0.197 261 D C 1.398 177.692 176.300 -0.010 0.000 0.987 261 D CA 1.272 55.270 54.000 -0.003 0.000 0.829 261 D CB -0.330 40.466 40.800 -0.008 0.000 0.961 261 D HN 0.501 nan 8.370 nan 0.000 0.460 262 I N -0.197 120.364 120.570 -0.014 0.000 2.614 262 I HA -0.124 4.046 4.170 -0.000 0.000 0.258 262 I C 1.999 178.109 176.117 -0.011 0.000 1.189 262 I CA 1.021 62.310 61.300 -0.019 0.000 1.462 262 I CB -0.334 37.654 38.000 -0.019 0.000 1.092 262 I HN -0.047 nan 8.210 nan 0.000 0.442 263 K N 0.781 121.179 120.400 -0.005 0.000 1.991 263 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 263 K C 2.146 178.760 176.600 0.023 0.000 1.045 263 K CA 1.330 57.616 56.287 -0.002 0.000 0.937 263 K CB -0.387 32.106 32.500 -0.011 0.000 0.720 263 K HN 0.387 nan 8.250 nan 0.000 0.438 264 A N 1.766 124.614 122.820 0.046 0.000 1.852 264 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 264 A C 2.086 179.710 177.584 0.066 0.000 1.215 264 A CA 1.889 53.999 52.037 0.120 0.000 0.641 264 A CB -1.072 17.989 19.000 0.103 0.000 0.838 264 A HN 0.342 nan 8.150 nan 0.000 0.450 265 L N -0.096 121.128 121.223 0.002 0.000 2.270 265 L HA -0.191 4.149 4.340 -0.000 0.000 0.217 265 L C 2.522 179.398 176.870 0.010 0.000 1.107 265 L CA 2.347 57.174 54.840 -0.022 0.000 0.772 265 L CB -0.914 41.094 42.059 -0.084 0.000 0.902 265 L HN 0.475 nan 8.230 nan 0.000 0.439 266 T N -2.535 112.024 114.554 0.008 0.000 3.054 266 T HA -0.046 4.303 4.350 -0.000 0.000 0.259 266 T C 1.748 176.455 174.700 0.012 0.000 1.092 266 T CA 1.189 63.285 62.100 -0.006 0.000 1.121 266 T CB -0.106 68.753 68.868 -0.016 0.000 0.912 266 T HN 0.400 nan 8.240 nan 0.000 0.489 267 T N 2.601 117.193 114.554 0.064 0.000 2.770 267 T HA 0.019 4.369 4.350 -0.000 0.000 0.263 267 T C 1.813 176.555 174.700 0.071 0.000 1.039 267 T CA 0.659 62.836 62.100 0.128 0.000 1.142 267 T CB -0.369 68.709 68.868 0.349 0.000 0.868 267 T HN 0.090 nan 8.240 nan 0.000 0.435 268 L N 1.080 122.301 121.223 -0.003 0.000 2.017 268 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 268 L C 2.741 179.503 176.870 -0.180 0.000 1.073 268 L CA 0.967 55.734 54.840 -0.122 0.000 0.745 268 L CB -1.274 40.673 42.059 -0.186 0.000 0.894 268 L HN 0.366 nan 8.230 nan 0.000 0.432 269 C N -0.353 118.831 119.300 -0.194 0.000 2.449 269 C HA -0.096 4.364 4.460 -0.000 0.000 0.283 269 C C 2.405 177.156 174.990 -0.399 0.000 1.453 269 C CA 0.637 59.306 59.018 -0.580 0.000 1.779 269 C CB -1.044 26.514 27.740 -0.304 0.000 1.779 269 C HN 0.630 nan 8.230 nan 0.000 0.546 270 D N 0.215 120.549 120.400 -0.111 0.000 2.290 270 D HA -0.057 4.583 4.640 -0.000 0.000 0.224 270 D C 2.037 178.342 176.300 0.008 0.000 0.967 270 D CA 0.582 54.634 54.000 0.087 0.000 0.893 270 D CB -0.457 40.428 40.800 0.142 0.000 1.037 270 D HN 0.339 nan 8.370 nan 0.000 0.477 271 L N 0.252 121.468 121.223 -0.012 0.000 2.012 271 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 271 L C 2.383 179.236 176.870 -0.028 0.000 1.073 271 L CA 1.730 56.570 54.840 -0.000 0.000 0.748 271 L CB -0.527 41.544 42.059 0.020 0.000 0.891 271 L HN 0.185 nan 8.230 nan 0.000 0.431 272 A N -0.514 122.250 122.820 -0.094 0.000 1.908 272 A HA -0.341 3.979 4.320 -0.000 0.000 0.218 272 A C 1.890 179.473 177.584 -0.003 0.000 1.181 272 A CA 2.284 54.283 52.037 -0.064 0.000 0.627 272 A CB -0.834 18.026 19.000 -0.233 0.000 0.818 272 A HN 0.607 nan 8.150 nan 0.000 0.445 273 D N -1.167 119.200 120.400 -0.055 0.000 2.117 273 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 273 D C 2.223 178.524 176.300 0.002 0.000 0.982 273 D CA 1.222 55.248 54.000 0.043 0.000 0.828 273 D CB -0.045 40.814 40.800 0.099 0.000 0.967 273 D HN 0.415 nan 8.370 nan 0.000 0.464 274 R N 0.059 120.542 120.500 -0.027 0.000 2.115 274 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 274 R C 2.132 178.434 176.300 0.004 0.000 1.111 274 R CA 0.732 56.816 56.100 -0.027 0.000 0.976 274 R CB -0.062 30.219 30.300 -0.031 0.000 0.870 274 R HN 0.202 nan 8.270 nan 0.000 0.445 275 E N 1.163 121.372 120.200 0.015 0.000 2.051 275 E HA -0.146 4.203 4.350 -0.000 0.000 0.192 275 E C 2.027 178.657 176.600 0.050 0.000 0.991 275 E CA 1.099 57.516 56.400 0.029 0.000 0.799 275 E CB -0.081 29.642 29.700 0.039 0.000 0.748 275 E HN 0.304 nan 8.360 nan 0.000 0.449 276 L N 0.316 121.575 121.223 0.061 0.000 2.127 276 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 276 L C 2.499 179.395 176.870 0.043 0.000 1.089 276 L CA 0.823 55.697 54.840 0.056 0.000 0.757 276 L CB -0.491 41.567 42.059 -0.001 0.000 0.899 276 L HN 0.023 nan 8.230 nan 0.000 0.434 277 V N -1.375 118.557 119.914 0.031 0.000 2.453 277 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 277 V C 2.386 178.514 176.094 0.056 0.000 1.048 277 V CA 1.011 63.330 62.300 0.032 0.000 1.049 277 V CB -0.050 31.782 31.823 0.016 0.000 0.672 277 V HN 0.167 nan 8.190 nan 0.000 0.457 278 V N -0.030 119.918 119.914 0.057 0.000 2.295 278 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 278 V C 2.230 178.397 176.094 0.122 0.000 1.049 278 V CA 2.203 64.547 62.300 0.074 0.000 1.024 278 V CB -0.315 31.534 31.823 0.043 0.000 0.648 278 V HN 0.437 nan 8.190 nan 0.000 0.447 279 I N -0.430 120.209 120.570 0.115 0.000 2.226 279 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 279 I C 2.172 178.426 176.117 0.228 0.000 1.100 279 I CA 1.740 63.152 61.300 0.186 0.000 1.374 279 I CB -0.235 37.854 38.000 0.149 0.000 1.057 279 I HN 0.269 nan 8.210 nan 0.000 0.413 280 I N 0.434 121.084 120.570 0.132 0.000 2.493 280 I HA -0.167 4.003 4.170 -0.000 0.000 0.254 280 I C 2.527 178.680 176.117 0.062 0.000 1.160 280 I CA 1.250 62.600 61.300 0.084 0.000 1.445 280 I CB -0.754 37.283 38.000 0.062 0.000 1.086 280 I HN 0.250 nan 8.210 nan 0.000 0.433 281 G N 0.298 109.163 108.800 0.108 0.000 2.395 281 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.214 281 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.214 281 G C 1.333 176.330 174.900 0.162 0.000 1.177 281 G CA 0.223 45.391 45.100 0.113 0.000 0.794 281 G HN 0.457 nan 8.290 nan 0.000 0.532 282 W N 2.077 123.394 121.300 0.028 0.000 2.311 282 W HA -0.113 4.547 4.660 -0.000 0.000 0.326 282 W C 2.711 179.188 176.519 -0.070 0.000 1.239 282 W CA 2.726 60.087 57.345 0.025 0.000 1.258 282 W CB -0.645 28.799 29.460 -0.028 0.000 1.165 282 W HN 0.281 nan 8.180 nan 0.000 0.466 283 A N 0.802 123.394 122.820 -0.381 0.000 1.954 283 A HA -0.349 3.971 4.320 -0.000 0.000 0.222 283 A C 1.988 179.014 177.584 -0.930 0.000 1.199 283 A CA 2.642 54.079 52.037 -1.000 0.000 0.657 283 A CB -0.999 17.462 19.000 -0.898 0.000 0.823 283 A HN 0.510 nan 8.150 nan 0.000 0.463 284 K N -1.390 118.726 120.400 -0.473 0.000 2.280 284 K HA -0.126 4.194 4.320 -0.000 0.000 0.202 284 K C 1.291 177.662 176.600 -0.380 0.000 1.047 284 K CA 1.195 57.300 56.287 -0.303 0.000 0.942 284 K CB -0.244 32.105 32.500 -0.251 0.000 0.739 284 K HN 0.672 nan 8.250 nan 0.000 0.457 285 H N 0.066 118.978 119.070 -0.264 0.000 2.539 285 H HA 0.171 4.727 4.556 -0.000 0.000 0.269 285 H C 0.445 175.647 175.328 -0.209 0.000 0.980 285 H CA 0.078 56.043 56.048 -0.138 0.000 1.152 285 H CB 0.109 29.833 29.762 -0.063 0.000 1.407 285 H HN 0.065 nan 8.280 nan 0.000 0.564 286 I N 3.515 123.845 120.570 -0.400 0.000 2.517 286 I HA 0.052 4.222 4.170 -0.000 0.000 0.285 286 I C -1.965 173.992 176.117 -0.266 0.000 1.106 286 I CA -1.741 59.304 61.300 -0.425 0.000 1.402 286 I CB 0.709 38.357 38.000 -0.587 0.000 1.399 286 I HN -0.220 nan 8.210 nan 0.000 0.535 287 P HA -0.072 nan 4.420 nan 0.000 0.255 287 P C 0.880 178.102 177.300 -0.131 0.000 1.161 287 P CA 1.023 63.945 63.100 -0.296 0.000 0.768 287 P CB 0.304 31.793 31.700 -0.351 0.000 0.746 288 G N 3.315 112.071 108.800 -0.074 0.000 2.268 288 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.240 288 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.240 288 G C 0.910 175.821 174.900 0.018 0.000 1.010 288 G CA 0.217 45.300 45.100 -0.030 0.000 0.618 288 G HN 0.514 nan 8.290 nan 0.000 0.516 289 F N 2.487 122.352 119.950 -0.142 0.000 2.307 289 F HA 0.038 4.564 4.527 -0.000 0.000 0.301 289 F C 2.437 178.171 175.800 -0.110 0.000 1.076 289 F CA 2.295 60.216 58.000 -0.131 0.000 1.383 289 F CB 0.077 38.967 39.000 -0.182 0.000 1.055 289 F HN 0.195 nan 8.300 nan 0.000 0.526 290 S N -0.925 114.838 115.700 0.106 0.000 2.461 290 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 290 S C 1.756 176.318 174.600 -0.063 0.000 1.005 290 S CA 1.245 59.457 58.200 0.020 0.000 0.942 290 S CB -0.309 62.898 63.200 0.012 0.000 0.776 290 S HN 0.402 nan 8.310 nan 0.000 0.514 291 T N 2.787 117.302 114.554 -0.066 0.000 3.007 291 T HA 0.114 4.464 4.350 -0.000 0.000 0.270 291 T C 0.836 175.471 174.700 -0.109 0.000 1.107 291 T CA 0.549 62.606 62.100 -0.072 0.000 1.118 291 T CB -0.270 68.565 68.868 -0.055 0.000 0.889 291 T HN 0.260 nan 8.240 nan 0.000 0.506 292 L N 1.074 122.188 121.223 -0.183 0.000 2.540 292 L HA 0.280 4.620 4.340 -0.000 0.000 0.215 292 L C 1.048 177.811 176.870 -0.179 0.000 1.204 292 L CA -0.702 54.007 54.840 -0.219 0.000 0.841 292 L CB 0.022 41.850 42.059 -0.385 0.000 1.420 292 L HN 0.164 nan 8.230 nan 0.000 0.519 293 S N -1.169 114.430 115.700 -0.168 0.000 2.651 293 S HA 0.392 4.862 4.470 -0.000 0.000 0.291 293 S C 0.816 175.338 174.600 -0.131 0.000 1.141 293 S CA -0.871 57.258 58.200 -0.118 0.000 1.027 293 S CB 1.273 64.423 63.200 -0.084 0.000 1.043 293 S HN 0.487 nan 8.310 nan 0.000 0.530 294 L N 0.981 122.153 121.223 -0.085 0.000 2.189 294 L HA -0.113 4.226 4.340 -0.000 0.000 0.214 294 L C 2.851 179.684 176.870 -0.063 0.000 1.097 294 L CA 1.643 56.444 54.840 -0.065 0.000 0.764 294 L CB -1.140 40.898 42.059 -0.036 0.000 0.900 294 L HN 0.904 nan 8.230 nan 0.000 0.436 295 A N 0.054 122.837 122.820 -0.062 0.000 1.840 295 A HA -0.181 4.139 4.320 -0.000 0.000 0.214 295 A C 1.983 179.531 177.584 -0.060 0.000 1.198 295 A CA 1.655 53.663 52.037 -0.048 0.000 0.608 295 A CB -0.584 18.394 19.000 -0.036 0.000 0.839 295 A HN 0.297 nan 8.150 nan 0.000 0.443 296 D N -0.249 120.098 120.400 -0.089 0.000 2.116 296 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 296 D C 2.177 178.382 176.300 -0.159 0.000 0.998 296 D CA 1.730 55.664 54.000 -0.110 0.000 0.836 296 D CB -0.483 40.228 40.800 -0.148 0.000 0.951 296 D HN 0.603 nan 8.370 nan 0.000 0.449 297 Q N -0.564 119.072 119.800 -0.274 0.000 2.112 297 Q HA -0.142 4.198 4.340 -0.000 0.000 0.206 297 Q C 2.347 178.358 176.000 0.019 0.000 0.987 297 Q CA 1.192 56.778 55.803 -0.361 0.000 0.858 297 Q CB -0.123 28.388 28.738 -0.379 0.000 0.905 297 Q HN 0.374 nan 8.270 nan 0.000 0.420 298 M N -0.398 119.211 119.600 0.015 0.000 2.175 298 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 298 M C 2.290 178.631 176.300 0.068 0.000 1.063 298 M CA 1.012 56.347 55.300 0.058 0.000 1.119 298 M CB 0.004 32.613 32.600 0.015 0.000 1.377 298 M HN 0.087 nan 8.290 nan 0.000 0.415 299 S N 1.060 116.781 115.700 0.036 0.000 2.348 299 S HA -0.102 4.368 4.470 -0.000 0.000 0.221 299 S C 1.871 176.535 174.600 0.106 0.000 1.033 299 S CA 1.180 59.414 58.200 0.056 0.000 1.010 299 S CB -0.491 62.741 63.200 0.053 0.000 0.891 299 S HN 0.380 nan 8.310 nan 0.000 0.442 300 L N 0.991 122.279 121.223 0.110 0.000 1.970 300 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 300 L C 2.438 179.446 176.870 0.229 0.000 1.071 300 L CA 1.328 56.268 54.840 0.167 0.000 0.751 300 L CB -0.757 41.426 42.059 0.208 0.000 0.889 300 L HN 0.286 nan 8.230 nan 0.000 0.432 301 L N -0.126 121.267 121.223 0.284 0.000 2.042 301 L HA -0.242 4.097 4.340 -0.000 0.000 0.210 301 L C 2.686 179.768 176.870 0.354 0.000 1.076 301 L CA 1.490 56.509 54.840 0.299 0.000 0.749 301 L CB -0.405 41.820 42.059 0.277 0.000 0.893 301 L HN 0.507 nan 8.230 nan 0.000 0.432 302 Q N -2.312 117.664 119.800 0.293 0.000 2.403 302 Q HA -0.022 4.317 4.340 -0.000 0.000 0.203 302 Q C 1.742 177.979 176.000 0.395 0.000 0.932 302 Q CA 0.689 56.737 55.803 0.409 0.000 0.945 302 Q CB 0.347 29.196 28.738 0.185 0.000 1.045 302 Q HN 0.172 nan 8.270 nan 0.000 0.511 303 S N -0.311 115.537 115.700 0.246 0.000 2.499 303 S HA 0.309 4.779 4.470 -0.000 0.000 0.225 303 S C 1.534 176.152 174.600 0.030 0.000 1.050 303 S CA 0.444 58.717 58.200 0.122 0.000 0.928 303 S CB 0.349 63.614 63.200 0.108 0.000 0.803 303 S HN 0.538 nan 8.310 nan 0.000 0.506 304 A N 1.089 123.963 122.820 0.090 0.000 2.324 304 A HA 0.216 4.536 4.320 -0.000 0.000 0.220 304 A C 1.704 179.293 177.584 0.008 0.000 1.209 304 A CA -0.004 52.045 52.037 0.020 0.000 0.918 304 A CB -0.672 18.379 19.000 0.086 0.000 0.959 304 A HN 0.813 nan 8.150 nan 0.000 0.507 305 W N -0.571 120.767 121.300 0.063 0.000 2.292 305 W HA -0.325 4.335 4.660 -0.000 0.000 0.304 305 W C 1.352 177.894 176.519 0.039 0.000 1.228 305 W CA 1.840 59.220 57.345 0.058 0.000 1.241 305 W CB -0.982 28.514 29.460 0.060 0.000 1.142 305 W HN 0.368 nan 8.180 nan 0.000 0.520 306 M N 1.530 120.707 119.600 -0.705 0.000 2.419 306 M HA -0.005 4.475 4.480 -0.000 0.000 0.264 306 M C 2.040 178.181 176.300 -0.265 0.000 1.082 306 M CA 1.775 56.693 55.300 -0.637 0.000 1.119 306 M CB -0.467 31.463 32.600 -1.117 0.000 1.398 306 M HN -0.001 nan 8.290 nan 0.000 0.453 307 E N -0.165 119.914 120.200 -0.201 0.000 2.072 307 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 307 E C 1.820 178.400 176.600 -0.033 0.000 0.982 307 E CA 1.386 57.731 56.400 -0.092 0.000 0.803 307 E CB -0.147 29.517 29.700 -0.061 0.000 0.755 307 E HN 0.551 nan 8.360 nan 0.000 0.453 308 I N 0.830 121.394 120.570 -0.010 0.000 2.493 308 I HA -0.234 3.935 4.170 -0.000 0.000 0.254 308 I C 2.037 178.151 176.117 -0.006 0.000 1.160 308 I CA 0.696 61.990 61.300 -0.011 0.000 1.445 308 I CB -0.052 37.962 38.000 0.022 0.000 1.086 308 I HN 0.143 nan 8.210 nan 0.000 0.433 309 L N 0.198 121.438 121.223 0.028 0.000 2.095 309 L HA -0.109 4.231 4.340 -0.000 0.000 0.204 309 L C 2.465 179.318 176.870 -0.027 0.000 1.080 309 L CA 1.271 56.131 54.840 0.033 0.000 0.759 309 L CB -0.303 41.819 42.059 0.105 0.000 0.914 309 L HN 0.187 nan 8.230 nan 0.000 0.439 310 I N -0.367 120.176 120.570 -0.044 0.000 2.394 310 I HA -0.290 3.880 4.170 -0.000 0.000 0.251 310 I C 2.462 178.559 176.117 -0.032 0.000 1.136 310 I CA 1.076 62.332 61.300 -0.073 0.000 1.425 310 I CB -0.147 37.815 38.000 -0.064 0.000 1.079 310 I HN 0.231 nan 8.210 nan 0.000 0.425 311 L N 0.565 121.809 121.223 0.035 0.000 2.046 311 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 311 L C 2.659 179.599 176.870 0.116 0.000 1.077 311 L CA 1.710 56.635 54.840 0.142 0.000 0.747 311 L CB -0.931 41.252 42.059 0.206 0.000 0.896 311 L HN 0.322 nan 8.230 nan 0.000 0.432 312 G N -0.764 108.087 108.800 0.084 0.000 2.446 312 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 312 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 312 G C 1.567 176.387 174.900 -0.133 0.000 1.168 312 G CA 0.945 46.048 45.100 0.005 0.000 0.771 312 G HN 0.219 nan 8.290 nan 0.000 0.551 313 V N 0.528 120.337 119.914 -0.176 0.000 2.287 313 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 313 V C 3.061 179.005 176.094 -0.251 0.000 1.053 313 V CA 1.604 63.722 62.300 -0.304 0.000 1.027 313 V CB -0.471 31.043 31.823 -0.515 0.000 0.646 313 V HN 0.253 nan 8.190 nan 0.000 0.447 314 V N -1.130 118.690 119.914 -0.156 0.000 2.343 314 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 314 V C 2.140 178.169 176.094 -0.109 0.000 1.051 314 V CA 2.488 64.743 62.300 -0.075 0.000 1.036 314 V CB -0.780 31.092 31.823 0.082 0.000 0.654 314 V HN 0.655 nan 8.190 nan 0.000 0.451 315 Y N 0.822 120.888 120.300 -0.390 0.000 2.242 315 Y HA -0.195 4.355 4.550 0.000 0.000 0.291 315 Y C 2.763 178.450 175.900 -0.355 0.000 1.137 315 Y CA 1.508 59.265 58.100 -0.572 0.000 1.181 315 Y CB 0.008 37.656 38.460 -1.354 0.000 0.989 315 Y HN 0.101 nan 8.280 nan 0.000 0.527 316 R N -0.615 119.657 120.500 -0.380 0.000 2.115 316 R HA -0.105 4.235 4.340 -0.000 0.000 0.230 316 R C 1.916 178.090 176.300 -0.210 0.000 1.111 316 R CA 1.478 57.388 56.100 -0.317 0.000 0.976 316 R CB -0.303 29.846 30.300 -0.252 0.000 0.870 316 R HN 0.228 nan 8.270 nan 0.000 0.445 317 S N 0.839 116.424 115.700 -0.192 0.000 2.603 317 S HA 0.032 4.502 4.470 -0.000 0.000 0.220 317 S C 1.508 176.146 174.600 0.064 0.000 0.967 317 S CA 0.077 58.246 58.200 -0.050 0.000 0.920 317 S CB 0.048 63.172 63.200 -0.126 0.000 0.773 317 S HN 0.054 nan 8.310 nan 0.000 0.529 318 L N 2.604 123.783 121.223 -0.073 0.000 2.079 318 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 318 L C 2.564 179.414 176.870 -0.033 0.000 1.081 318 L CA 1.793 56.590 54.840 -0.072 0.000 0.752 318 L CB -0.941 40.996 42.059 -0.203 0.000 0.896 318 L HN 0.455 nan 8.230 nan 0.000 0.433 319 S N -2.278 113.401 115.700 -0.035 0.000 2.496 319 S HA 0.063 4.533 4.470 -0.000 0.000 0.224 319 S C 0.629 175.080 174.600 -0.250 0.000 0.996 319 S CA -0.270 57.834 58.200 -0.160 0.000 0.927 319 S CB -0.480 62.556 63.200 -0.273 0.000 0.774 319 S HN 0.082 nan 8.310 nan 0.000 0.524 320 F N 2.347 122.250 119.950 -0.078 0.000 2.370 320 F HA 0.499 5.026 4.527 -0.000 0.000 0.324 320 F C 0.902 176.678 175.800 -0.040 0.000 1.116 320 F CA -1.155 56.813 58.000 -0.052 0.000 1.123 320 F CB 0.535 39.505 39.000 -0.052 0.000 1.238 320 F HN -0.014 nan 8.300 nan 0.000 0.536 321 E N 1.805 122.090 120.200 0.141 0.000 2.113 321 E HA 0.110 4.460 4.350 -0.000 0.000 0.273 321 E C -0.511 176.138 176.600 0.083 0.000 0.924 321 E CA -0.106 56.340 56.400 0.077 0.000 0.764 321 E CB 0.931 30.652 29.700 0.035 0.000 1.104 321 E HN 0.631 nan 8.360 nan 0.000 0.406 322 D N 2.053 122.489 120.400 0.058 0.000 2.955 322 D HA -0.206 4.433 4.640 -0.000 0.000 0.226 322 D C -0.244 176.084 176.300 0.047 0.000 1.178 322 D CA 1.285 55.311 54.000 0.043 0.000 0.808 322 D CB -0.517 40.305 40.800 0.037 0.000 1.099 322 D HN 0.534 nan 8.370 nan 0.000 0.421 323 E N -0.440 119.797 120.200 0.061 0.000 2.277 323 E HA 0.654 5.004 4.350 -0.000 0.000 0.266 323 E C -0.071 176.500 176.600 -0.048 0.000 0.901 323 E CA -0.810 55.607 56.400 0.029 0.000 0.782 323 E CB 2.095 31.835 29.700 0.066 0.000 1.228 323 E HN -0.006 nan 8.360 nan 0.000 0.424 324 L N 2.603 123.773 121.223 -0.088 0.000 2.366 324 L HA 0.256 4.595 4.340 -0.000 0.000 0.266 324 L C -0.482 176.244 176.870 -0.240 0.000 1.010 324 L CA -0.673 54.065 54.840 -0.171 0.000 0.879 324 L CB 1.466 43.450 42.059 -0.125 0.000 1.228 324 L HN 0.361 nan 8.230 nan 0.000 0.439 325 V N 3.934 123.609 119.914 -0.398 0.000 2.032 325 V HA -0.175 3.944 4.120 -0.000 0.000 0.233 325 V C 1.207 177.132 176.094 -0.281 0.000 1.578 325 V CA 0.600 62.648 62.300 -0.418 0.000 1.560 325 V CB -1.480 29.981 31.823 -0.603 0.000 1.556 325 V HN 0.654 nan 8.190 nan 0.000 0.496 326 Y N 1.818 121.968 120.300 -0.251 0.000 2.241 326 Y HA 0.001 4.551 4.550 -0.000 0.000 0.286 326 Y C 1.389 177.176 175.900 -0.189 0.000 1.166 326 Y CA 1.491 59.450 58.100 -0.234 0.000 1.203 326 Y CB 0.245 38.500 38.460 -0.341 0.000 0.977 326 Y HN 0.638 nan 8.280 nan 0.000 0.529 327 A N -1.796 121.017 122.820 -0.011 0.000 2.601 327 A HA 0.340 4.660 4.320 -0.000 0.000 0.291 327 A C 0.062 177.614 177.584 -0.052 0.000 1.075 327 A CA -0.316 51.695 52.037 -0.044 0.000 0.671 327 A CB 0.199 19.223 19.000 0.039 0.000 1.277 327 A HN -0.041 nan 8.150 nan 0.000 0.417 328 D N 0.359 120.694 120.400 -0.109 0.000 2.097 328 D HA -0.107 4.533 4.640 -0.000 0.000 0.195 328 D C 0.728 177.089 176.300 0.103 0.000 0.989 328 D CA 2.182 56.166 54.000 -0.025 0.000 0.827 328 D CB 0.142 40.918 40.800 -0.041 0.000 0.966 328 D HN 0.640 nan 8.370 nan 0.000 0.456 329 D N -1.352 119.162 120.400 0.191 0.000 2.706 329 D HA -0.052 4.588 4.640 -0.000 0.000 0.236 329 D C -0.472 175.953 176.300 0.207 0.000 1.231 329 D CA -0.435 53.688 54.000 0.206 0.000 0.828 329 D CB -0.963 40.000 40.800 0.271 0.000 1.015 329 D HN 0.427 nan 8.370 nan 0.000 0.484 330 Y N 0.759 121.072 120.300 0.023 0.000 2.733 330 Y HA 0.123 4.673 4.550 -0.000 0.000 0.269 330 Y C -1.170 174.734 175.900 0.007 0.000 1.038 330 Y CA -1.001 57.106 58.100 0.011 0.000 1.358 330 Y CB 0.127 38.594 38.460 0.012 0.000 1.145 330 Y HN 0.106 nan 8.280 nan 0.000 0.513 331 I N 0.644 121.341 120.570 0.212 0.000 2.918 331 I HA 0.692 4.862 4.170 -0.000 0.000 0.316 331 I C -0.842 175.332 176.117 0.095 0.000 1.001 331 I CA -0.799 60.523 61.300 0.036 0.000 1.142 331 I CB 2.003 39.927 38.000 -0.127 0.000 1.356 331 I HN 0.417 nan 8.210 nan 0.000 0.524 332 M N 1.905 121.532 119.600 0.044 0.000 2.788 332 M HA 0.519 4.999 4.480 -0.000 0.000 0.291 332 M C -1.675 174.654 176.300 0.048 0.000 1.213 332 M CA -0.530 54.808 55.300 0.063 0.000 0.768 332 M CB 2.068 34.704 32.600 0.061 0.000 1.766 332 M HN 0.852 nan 8.290 nan 0.000 0.460 333 D N -2.119 118.312 120.400 0.053 0.000 2.713 333 D HA 0.236 4.876 4.640 -0.000 0.000 0.306 333 D C -0.310 176.017 176.300 0.045 0.000 1.299 333 D CA -0.706 53.323 54.000 0.048 0.000 0.823 333 D CB 0.705 41.536 40.800 0.051 0.000 1.353 333 D HN 0.556 nan 8.370 nan 0.000 0.447 334 E N 0.063 120.287 120.200 0.040 0.000 2.012 334 E HA -0.260 4.090 4.350 -0.000 0.000 0.211 334 E C 0.745 177.366 176.600 0.035 0.000 1.029 334 E CA 2.309 58.730 56.400 0.036 0.000 0.867 334 E CB -0.365 29.353 29.700 0.031 0.000 0.790 334 E HN 0.542 nan 8.360 nan 0.000 0.482 335 D N 0.437 120.856 120.400 0.032 0.000 2.268 335 D HA -0.272 4.368 4.640 -0.000 0.000 0.189 335 D C 2.040 178.360 176.300 0.033 0.000 1.010 335 D CA 1.966 55.984 54.000 0.030 0.000 0.862 335 D CB -0.333 40.484 40.800 0.029 0.000 0.943 335 D HN 0.245 nan 8.370 nan 0.000 0.451 336 Q N -0.186 119.638 119.800 0.040 0.000 1.975 336 Q HA -0.174 4.166 4.340 -0.000 0.000 0.205 336 Q C 2.467 178.490 176.000 0.038 0.000 0.990 336 Q CA 1.942 57.772 55.803 0.046 0.000 0.845 336 Q CB -0.293 28.484 28.738 0.065 0.000 0.913 336 Q HN 0.436 nan 8.270 nan 0.000 0.420 337 S N 0.790 116.512 115.700 0.036 0.000 2.400 337 S HA -0.162 4.308 4.470 -0.000 0.000 0.232 337 S C 1.687 176.304 174.600 0.029 0.000 1.025 337 S CA 1.188 59.405 58.200 0.028 0.000 0.993 337 S CB -0.225 63.003 63.200 0.047 0.000 0.808 337 S HN 0.241 nan 8.310 nan 0.000 0.478 338 K N 0.287 120.706 120.400 0.032 0.000 2.211 338 K HA 0.118 4.438 4.320 -0.000 0.000 0.203 338 K C 1.448 178.063 176.600 0.025 0.000 1.050 338 K CA 0.743 57.049 56.287 0.031 0.000 0.945 338 K CB -0.297 32.220 32.500 0.029 0.000 0.732 338 K HN 0.287 nan 8.250 nan 0.000 0.451 339 L N -0.021 121.215 121.223 0.023 0.000 2.418 339 L HA 0.053 4.393 4.340 -0.000 0.000 0.218 339 L C 1.830 178.709 176.870 0.014 0.000 1.125 339 L CA 0.899 55.750 54.840 0.018 0.000 0.835 339 L CB -0.163 41.907 42.059 0.019 0.000 0.953 339 L HN 0.046 nan 8.230 nan 0.000 0.454 340 A N -1.078 121.750 122.820 0.012 0.000 2.308 340 A HA 0.490 4.809 4.320 -0.000 0.000 0.217 340 A C 1.569 179.152 177.584 -0.002 0.000 1.216 340 A CA 0.476 52.512 52.037 -0.002 0.000 0.864 340 A CB -0.482 18.508 19.000 -0.017 0.000 0.902 340 A HN 0.403 nan 8.150 nan 0.000 0.499 341 G N -0.655 108.158 108.800 0.022 0.000 2.225 341 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.264 341 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.264 341 G C 0.184 175.142 174.900 0.098 0.000 1.060 341 G CA 0.445 45.578 45.100 0.055 0.000 0.833 341 G HN 0.703 nan 8.290 nan 0.000 0.498 342 L N -0.656 120.603 121.223 0.060 0.000 3.431 342 L HA 0.372 4.712 4.340 -0.000 0.000 0.316 342 L C 2.088 179.001 176.870 0.071 0.000 1.305 342 L CA -0.358 54.518 54.840 0.061 0.000 0.995 342 L CB 0.206 42.276 42.059 0.017 0.000 1.411 342 L HN 0.269 nan 8.230 nan 0.000 0.610 343 L N 0.195 121.458 121.223 0.066 0.000 1.989 343 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 343 L C 1.825 178.730 176.870 0.060 0.000 1.071 343 L CA 2.038 56.912 54.840 0.055 0.000 0.749 343 L CB 0.214 42.301 42.059 0.046 0.000 0.890 343 L HN 0.384 nan 8.230 nan 0.000 0.431 344 D N -0.343 120.099 120.400 0.071 0.000 2.123 344 D HA -0.166 4.474 4.640 -0.000 0.000 0.200 344 D C 1.937 178.282 176.300 0.075 0.000 0.976 344 D CA 1.224 55.265 54.000 0.068 0.000 0.831 344 D CB -0.198 40.646 40.800 0.073 0.000 0.974 344 D HN 0.285 nan 8.370 nan 0.000 0.469 345 L N 0.958 122.242 121.223 0.101 0.000 2.017 345 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 345 L C 1.249 178.163 176.870 0.075 0.000 1.073 345 L CA 1.833 56.731 54.840 0.098 0.000 0.745 345 L CB -0.717 41.412 42.059 0.117 0.000 0.894 345 L HN -0.017 nan 8.230 nan 0.000 0.432 346 N N -0.722 118.028 118.700 0.082 0.000 2.459 346 N HA -0.107 4.633 4.740 -0.000 0.000 0.181 346 N C 1.325 176.858 175.510 0.039 0.000 1.046 346 N CA 0.794 53.889 53.050 0.074 0.000 0.904 346 N CB -0.145 38.409 38.487 0.113 0.000 0.964 346 N HN 0.563 nan 8.380 nan 0.000 0.444 347 N N 0.460 119.183 118.700 0.038 0.000 2.354 347 N HA -0.002 4.738 4.740 -0.000 0.000 0.179 347 N C 1.753 177.270 175.510 0.011 0.000 1.021 347 N CA 0.381 53.445 53.050 0.024 0.000 0.887 347 N CB 0.135 38.638 38.487 0.027 0.000 0.974 347 N HN 0.177 nan 8.380 nan 0.000 0.437 348 A N 1.063 123.892 122.820 0.015 0.000 1.897 348 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 348 A C 1.967 179.543 177.584 -0.014 0.000 1.181 348 A CA 0.718 52.755 52.037 0.001 0.000 0.620 348 A CB -0.465 18.542 19.000 0.011 0.000 0.821 348 A HN 0.183 nan 8.150 nan 0.000 0.443 349 I N -0.213 120.349 120.570 -0.013 0.000 2.567 349 I HA -0.196 3.974 4.170 -0.000 0.000 0.257 349 I C 1.921 178.015 176.117 -0.038 0.000 1.184 349 I CA 0.913 62.192 61.300 -0.035 0.000 1.451 349 I CB -0.268 37.694 38.000 -0.062 0.000 1.089 349 I HN 0.273 nan 8.210 nan 0.000 0.441 350 L N 0.035 121.243 121.223 -0.025 0.000 2.492 350 L HA -0.076 4.263 4.340 -0.000 0.000 0.223 350 L C 2.406 179.262 176.870 -0.024 0.000 1.132 350 L CA 0.597 55.425 54.840 -0.020 0.000 0.850 350 L CB -0.203 41.853 42.059 -0.006 0.000 0.966 350 L HN 0.355 nan 8.230 nan 0.000 0.454 351 Q N 0.106 119.886 119.800 -0.032 0.000 2.083 351 Q HA -0.147 4.193 4.340 -0.000 0.000 0.198 351 Q C 2.347 178.295 176.000 -0.086 0.000 0.969 351 Q CA 1.092 56.867 55.803 -0.047 0.000 0.838 351 Q CB 0.191 28.904 28.738 -0.043 0.000 0.900 351 Q HN 0.472 nan 8.270 nan 0.000 0.436 352 L N -0.283 120.882 121.223 -0.096 0.000 1.970 352 L HA -0.250 4.089 4.340 -0.000 0.000 0.212 352 L C 2.395 179.181 176.870 -0.140 0.000 1.071 352 L CA 1.138 55.874 54.840 -0.174 0.000 0.751 352 L CB -0.666 41.350 42.059 -0.071 0.000 0.889 352 L HN 0.133 nan 8.230 nan 0.000 0.432 353 V N 0.145 120.055 119.914 -0.006 0.000 2.233 353 V HA -0.440 3.679 4.120 -0.000 0.000 0.252 353 V C 2.567 178.678 176.094 0.030 0.000 1.063 353 V CA 2.456 64.788 62.300 0.054 0.000 1.032 353 V CB -0.707 31.128 31.823 0.020 0.000 0.645 353 V HN 0.492 nan 8.190 nan 0.000 0.446 354 K N -0.007 120.385 120.400 -0.014 0.000 2.074 354 K HA -0.324 3.995 4.320 -0.000 0.000 0.209 354 K C 2.207 178.790 176.600 -0.028 0.000 1.048 354 K CA 2.317 58.595 56.287 -0.016 0.000 0.926 354 K CB -0.149 32.336 32.500 -0.025 0.000 0.713 354 K HN 0.382 nan 8.250 nan 0.000 0.444 355 K N -0.119 120.222 120.400 -0.098 0.000 2.001 355 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 355 K C 1.962 178.536 176.600 -0.043 0.000 1.048 355 K CA 1.668 57.875 56.287 -0.133 0.000 0.932 355 K CB -0.447 31.881 32.500 -0.287 0.000 0.715 355 K HN 0.143 nan 8.250 nan 0.000 0.437 356 Y N 1.205 121.515 120.300 0.016 0.000 2.207 356 Y HA -0.114 4.436 4.550 -0.001 0.000 0.287 356 Y C 2.164 178.080 175.900 0.027 0.000 1.156 356 Y CA 1.244 59.363 58.100 0.032 0.000 1.182 356 Y CB -0.384 38.107 38.460 0.051 0.000 0.979 356 Y HN 0.102 nan 8.280 nan 0.000 0.521 357 K N -0.573 119.925 120.400 0.164 0.000 2.026 357 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 357 K C 2.559 179.199 176.600 0.066 0.000 1.048 357 K CA 1.471 57.810 56.287 0.087 0.000 0.929 357 K CB -0.354 32.175 32.500 0.049 0.000 0.713 357 K HN 0.129 nan 8.250 nan 0.000 0.439 358 S N 0.163 115.894 115.700 0.051 0.000 2.419 358 S HA -0.078 4.392 4.470 -0.000 0.000 0.233 358 S C 1.739 176.365 174.600 0.044 0.000 1.016 358 S CA 1.085 59.305 58.200 0.034 0.000 0.974 358 S CB -0.022 63.186 63.200 0.014 0.000 0.786 358 S HN 0.227 nan 8.310 nan 0.000 0.492 359 M N -0.075 119.569 119.600 0.073 0.000 2.435 359 M HA 0.216 4.696 4.480 -0.000 0.000 0.265 359 M C 0.266 176.606 176.300 0.066 0.000 1.104 359 M CA 0.554 55.896 55.300 0.070 0.000 1.140 359 M CB 0.039 32.707 32.600 0.115 0.000 1.372 359 M HN 0.029 nan 8.290 nan 0.000 0.456 360 K N 1.360 121.814 120.400 0.091 0.000 3.224 360 K HA -0.111 4.209 4.320 -0.000 0.000 0.270 360 K C -0.637 176.029 176.600 0.110 0.000 1.165 360 K CA -0.223 56.118 56.287 0.089 0.000 0.801 360 K CB -1.969 30.577 32.500 0.077 0.000 1.286 360 K HN 0.184 nan 8.250 nan 0.000 0.500 361 L N 1.814 123.116 121.223 0.131 0.000 2.605 361 L HA -0.090 4.250 4.340 -0.000 0.000 0.296 361 L C 0.523 177.489 176.870 0.160 0.000 1.255 361 L CA 1.301 56.210 54.840 0.115 0.000 0.879 361 L CB 0.345 42.439 42.059 0.058 0.000 1.124 361 L HN 0.186 nan 8.230 nan 0.000 0.507 362 E N 3.624 123.904 120.200 0.134 0.000 2.264 362 E HA 0.226 4.576 4.350 -0.000 0.000 0.260 362 E C 0.137 176.759 176.600 0.036 0.000 0.961 362 E CA -0.856 55.637 56.400 0.154 0.000 0.834 362 E CB 1.361 31.184 29.700 0.205 0.000 1.230 362 E HN 0.541 nan 8.360 nan 0.000 0.412 363 K N 0.796 121.224 120.400 0.048 0.000 2.097 363 K HA -0.185 4.135 4.320 -0.000 0.000 0.205 363 K C 1.319 177.839 176.600 -0.133 0.000 1.050 363 K CA 1.448 57.687 56.287 -0.080 0.000 0.938 363 K CB 0.152 32.686 32.500 0.056 0.000 0.718 363 K HN 0.373 nan 8.250 nan 0.000 0.442 364 E N 0.757 120.856 120.200 -0.168 0.000 2.085 364 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 364 E C 1.749 178.115 176.600 -0.391 0.000 0.994 364 E CA 1.612 57.777 56.400 -0.392 0.000 0.801 364 E CB 0.024 29.216 29.700 -0.847 0.000 0.743 364 E HN 0.380 nan 8.360 nan 0.000 0.453 365 E N -0.368 119.689 120.200 -0.238 0.000 2.072 365 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 365 E C 1.874 178.386 176.600 -0.148 0.000 0.982 365 E CA 0.725 57.055 56.400 -0.117 0.000 0.803 365 E CB -0.234 29.481 29.700 0.025 0.000 0.755 365 E HN 0.214 nan 8.360 nan 0.000 0.453 366 F N 2.355 122.087 119.950 -0.362 0.000 2.069 366 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 366 F C 2.260 177.853 175.800 -0.345 0.000 1.113 366 F CA 1.643 59.353 58.000 -0.483 0.000 1.214 366 F CB -0.678 37.763 39.000 -0.932 0.000 0.978 366 F HN -0.084 nan 8.300 nan 0.000 0.474 367 V N -2.083 117.411 119.914 -0.699 0.000 2.490 367 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 367 V C 1.967 177.871 176.094 -0.317 0.000 1.061 367 V CA 2.390 64.309 62.300 -0.634 0.000 1.064 367 V CB -1.738 29.906 31.823 -0.297 0.000 0.670 367 V HN 0.455 nan 8.190 nan 0.000 0.461 368 T N 0.675 115.090 114.554 -0.233 0.000 2.896 368 T HA 0.053 4.403 4.350 -0.000 0.000 0.263 368 T C 1.784 176.430 174.700 -0.090 0.000 1.050 368 T CA 1.621 63.652 62.100 -0.115 0.000 1.140 368 T CB -0.247 68.569 68.868 -0.086 0.000 0.877 368 T HN 0.368 nan 8.240 nan 0.000 0.457 369 L N 1.319 122.462 121.223 -0.135 0.000 2.056 369 L HA 0.090 4.430 4.340 -0.000 0.000 0.207 369 L C 2.370 179.186 176.870 -0.091 0.000 1.078 369 L CA 1.700 56.492 54.840 -0.081 0.000 0.749 369 L CB -0.452 41.563 42.059 -0.073 0.000 0.901 369 L HN 0.088 nan 8.230 nan 0.000 0.433 370 K N -1.071 119.195 120.400 -0.223 0.000 2.057 370 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 370 K C 1.992 178.636 176.600 0.073 0.000 1.049 370 K CA 1.342 57.517 56.287 -0.186 0.000 0.931 370 K CB -0.143 32.023 32.500 -0.557 0.000 0.714 370 K HN 0.384 nan 8.250 nan 0.000 0.440 371 A N 0.989 123.888 122.820 0.131 0.000 1.897 371 A HA -0.088 4.231 4.320 -0.000 0.000 0.215 371 A C 2.060 179.685 177.584 0.069 0.000 1.181 371 A CA 1.217 53.346 52.037 0.153 0.000 0.620 371 A CB -0.512 18.521 19.000 0.055 0.000 0.821 371 A HN 0.317 nan 8.150 nan 0.000 0.443 372 I N -0.144 120.448 120.570 0.037 0.000 2.264 372 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 372 I C 2.790 178.926 176.117 0.033 0.000 1.111 372 I CA 1.126 62.443 61.300 0.029 0.000 1.382 372 I CB -0.205 37.804 38.000 0.016 0.000 1.060 372 I HN 0.379 nan 8.210 nan 0.000 0.418 373 A N 0.075 122.918 122.820 0.039 0.000 2.067 373 A HA -0.106 4.213 4.320 -0.000 0.000 0.217 373 A C 2.130 179.754 177.584 0.066 0.000 1.156 373 A CA 0.888 52.950 52.037 0.041 0.000 0.683 373 A CB -0.329 18.691 19.000 0.033 0.000 0.808 373 A HN 0.394 nan 8.150 nan 0.000 0.455 374 L N -0.849 120.435 121.223 0.102 0.000 2.127 374 L HA 0.237 4.577 4.340 -0.000 0.000 0.203 374 L C 2.480 179.427 176.870 0.130 0.000 1.080 374 L CA 1.895 56.817 54.840 0.136 0.000 0.768 374 L CB -0.620 41.542 42.059 0.172 0.000 0.924 374 L HN 0.235 nan 8.230 nan 0.000 0.444 375 A N -0.481 122.402 122.820 0.104 0.000 1.969 375 A HA -0.150 4.169 4.320 -0.000 0.000 0.218 375 A C 1.672 179.290 177.584 0.055 0.000 1.169 375 A CA 1.446 53.536 52.037 0.088 0.000 0.635 375 A CB -0.745 18.295 19.000 0.066 0.000 0.810 375 A HN 0.549 nan 8.150 nan 0.000 0.445 376 N N -0.098 118.626 118.700 0.041 0.000 2.558 376 N HA 0.064 4.804 4.740 -0.000 0.000 0.281 376 N C 1.120 176.643 175.510 0.023 0.000 1.219 376 N CA 0.640 53.701 53.050 0.019 0.000 0.942 376 N CB -0.095 38.391 38.487 -0.002 0.000 1.241 376 N HN 0.363 nan 8.380 nan 0.000 0.511 377 S N -0.828 114.897 115.700 0.041 0.000 2.453 377 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 377 S C 0.281 174.897 174.600 0.028 0.000 1.005 377 S CA 0.344 58.569 58.200 0.042 0.000 0.949 377 S CB -0.019 63.225 63.200 0.074 0.000 0.774 377 S HN 0.362 nan 8.310 nan 0.000 0.510 378 D N 1.088 121.502 120.400 0.024 0.000 2.775 378 D HA -0.127 4.513 4.640 -0.000 0.000 0.235 378 D C -0.288 176.026 176.300 0.023 0.000 1.120 378 D CA 0.886 54.894 54.000 0.013 0.000 0.708 378 D CB -1.653 39.147 40.800 0.001 0.000 1.084 378 D HN 0.515 nan 8.370 nan 0.000 0.434 379 S N -0.107 115.620 115.700 0.046 0.000 2.576 379 S HA 0.316 4.786 4.470 -0.000 0.000 0.276 379 S C 1.617 176.243 174.600 0.043 0.000 1.339 379 S CA -0.384 57.868 58.200 0.085 0.000 1.039 379 S CB 0.719 63.992 63.200 0.121 0.000 0.902 379 S HN 0.319 nan 8.310 nan 0.000 0.516 380 M N 2.935 122.535 119.600 -0.001 0.000 2.453 380 M HA 0.321 4.801 4.480 -0.000 0.000 0.239 380 M C -0.468 175.643 176.300 -0.316 0.000 1.151 380 M CA 0.415 55.608 55.300 -0.179 0.000 0.989 380 M CB -0.353 32.085 32.600 -0.270 0.000 1.548 380 M HN 0.652 nan 8.290 nan 0.000 0.479 381 H N 0.251 119.321 119.070 0.000 0.000 2.785 381 H HA 0.478 5.034 4.556 -0.000 0.000 0.268 381 H C -0.072 175.251 175.328 -0.009 0.000 1.153 381 H CA -0.490 55.556 56.048 -0.002 0.000 1.111 381 H CB 0.319 30.082 29.762 0.002 0.000 1.633 381 H HN 0.286 nan 8.280 nan 0.000 0.576 382 I N 1.975 122.593 120.570 0.080 0.000 2.683 382 I HA -0.110 4.060 4.170 -0.000 0.000 0.286 382 I C 1.022 177.149 176.117 0.017 0.000 1.175 382 I CA 0.579 61.900 61.300 0.036 0.000 1.429 382 I CB 1.059 39.067 38.000 0.012 0.000 1.371 382 I HN 0.458 nan 8.210 nan 0.000 0.569 383 E N 3.517 123.720 120.200 0.005 0.000 2.011 383 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 383 E C 0.305 176.896 176.600 -0.014 0.000 0.980 383 E CA 0.674 57.072 56.400 -0.004 0.000 0.814 383 E CB 0.064 29.757 29.700 -0.012 0.000 0.775 383 E HN 0.549 nan 8.360 nan 0.000 0.454 384 D N 0.691 121.076 120.400 -0.025 0.000 2.347 384 D HA 0.061 4.701 4.640 -0.000 0.000 0.235 384 D C 0.423 176.707 176.300 -0.026 0.000 1.149 384 D CA -0.075 53.908 54.000 -0.028 0.000 0.850 384 D CB 1.775 42.552 40.800 -0.038 0.000 1.061 384 D HN -0.164 nan 8.370 nan 0.000 0.487 385 V N 4.371 124.273 119.914 -0.019 0.000 2.992 385 V HA -0.057 4.063 4.120 -0.000 0.000 0.250 385 V C 2.137 178.222 176.094 -0.015 0.000 1.090 385 V CA 0.804 63.095 62.300 -0.016 0.000 1.101 385 V CB -0.101 31.714 31.823 -0.012 0.000 0.743 385 V HN 0.559 nan 8.190 nan 0.000 0.468 386 E N 0.747 120.938 120.200 -0.015 0.000 2.106 386 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 386 E C 2.318 178.909 176.600 -0.016 0.000 0.984 386 E CA 1.301 57.693 56.400 -0.013 0.000 0.806 386 E CB -0.166 29.527 29.700 -0.012 0.000 0.750 386 E HN 0.575 nan 8.360 nan 0.000 0.458 387 A N 1.411 124.216 122.820 -0.025 0.000 1.845 387 A HA -0.139 4.180 4.320 -0.000 0.000 0.215 387 A C 2.578 180.143 177.584 -0.032 0.000 1.195 387 A CA 1.346 53.363 52.037 -0.034 0.000 0.616 387 A CB -0.849 18.122 19.000 -0.049 0.000 0.832 387 A HN 0.111 nan 8.150 nan 0.000 0.443 388 V N 0.247 120.140 119.914 -0.035 0.000 2.469 388 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 388 V C 2.656 178.746 176.094 -0.006 0.000 1.064 388 V CA 2.311 64.596 62.300 -0.026 0.000 1.066 388 V CB -0.789 31.020 31.823 -0.023 0.000 0.667 388 V HN 0.743 nan 8.190 nan 0.000 0.461 389 Q N 0.108 119.905 119.800 -0.004 0.000 2.435 389 Q HA -0.085 4.255 4.340 -0.000 0.000 0.207 389 Q C 2.069 178.076 176.000 0.012 0.000 0.956 389 Q CA 1.361 57.168 55.803 0.006 0.000 0.917 389 Q CB -0.189 28.552 28.738 0.005 0.000 0.997 389 Q HN 0.457 nan 8.270 nan 0.000 0.497 390 K N -0.520 119.882 120.400 0.003 0.000 2.211 390 K HA 0.003 4.322 4.320 -0.000 0.000 0.201 390 K C 1.668 178.273 176.600 0.007 0.000 1.052 390 K CA 0.393 56.682 56.287 0.004 0.000 0.973 390 K CB -0.005 32.491 32.500 -0.007 0.000 0.766 390 K HN 0.302 nan 8.250 nan 0.000 0.466 391 L N 2.225 123.450 121.223 0.003 0.000 2.012 391 L HA -0.203 4.136 4.340 -0.000 0.000 0.210 391 L C 2.122 179.007 176.870 0.025 0.000 1.073 391 L CA 1.803 56.649 54.840 0.009 0.000 0.748 391 L CB -0.444 41.624 42.059 0.014 0.000 0.891 391 L HN 0.179 nan 8.230 nan 0.000 0.431 392 Q N -0.909 118.911 119.800 0.032 0.000 2.084 392 Q HA -0.204 4.135 4.340 -0.000 0.000 0.202 392 Q C 1.835 177.886 176.000 0.085 0.000 0.978 392 Q CA 1.669 57.500 55.803 0.047 0.000 0.844 392 Q CB -0.251 28.507 28.738 0.033 0.000 0.898 392 Q HN 0.550 nan 8.270 nan 0.000 0.426 393 D N 0.091 120.536 120.400 0.076 0.000 2.178 393 D HA -0.120 4.520 4.640 -0.000 0.000 0.202 393 D C 2.055 178.391 176.300 0.060 0.000 0.974 393 D CA 1.363 55.420 54.000 0.095 0.000 0.841 393 D CB 0.058 40.892 40.800 0.058 0.000 0.953 393 D HN 0.247 nan 8.370 nan 0.000 0.478 394 V N -0.762 119.172 119.914 0.033 0.000 2.379 394 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 394 V C 2.574 178.682 176.094 0.023 0.000 1.044 394 V CA 0.870 63.176 62.300 0.011 0.000 1.036 394 V CB -0.997 30.819 31.823 -0.012 0.000 0.664 394 V HN 0.071 nan 8.190 nan 0.000 0.453 395 L N 0.031 121.277 121.223 0.039 0.000 2.017 395 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 395 L C 2.870 179.804 176.870 0.107 0.000 1.073 395 L CA 2.508 57.376 54.840 0.047 0.000 0.745 395 L CB -1.108 40.974 42.059 0.038 0.000 0.894 395 L HN 0.488 nan 8.230 nan 0.000 0.432 396 H N 0.119 119.195 119.070 0.009 0.000 2.353 396 H HA -0.232 4.324 4.556 -0.000 0.000 0.300 396 H C 2.274 177.617 175.328 0.025 0.000 1.090 396 H CA 1.775 57.834 56.048 0.019 0.000 1.327 396 H CB 0.303 30.075 29.762 0.016 0.000 1.383 396 H HN 0.366 nan 8.280 nan 0.000 0.508 397 E N 0.208 120.380 120.200 -0.047 0.000 2.150 397 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 397 E C 2.263 178.851 176.600 -0.020 0.000 0.985 397 E CA 0.678 57.009 56.400 -0.113 0.000 0.814 397 E CB -0.052 29.600 29.700 -0.080 0.000 0.752 397 E HN 0.569 nan 8.360 nan 0.000 0.466 398 A N 1.216 124.051 122.820 0.025 0.000 1.873 398 A HA -0.160 4.159 4.320 -0.000 0.000 0.215 398 A C 2.125 179.770 177.584 0.102 0.000 1.186 398 A CA 1.217 53.285 52.037 0.053 0.000 0.616 398 A CB -0.651 18.369 19.000 0.033 0.000 0.823 398 A HN 0.379 nan 8.150 nan 0.000 0.442 399 L N -0.172 121.118 121.223 0.111 0.000 2.042 399 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 399 L C 2.398 179.371 176.870 0.170 0.000 1.076 399 L CA 2.596 57.531 54.840 0.157 0.000 0.749 399 L CB -0.824 41.334 42.059 0.164 0.000 0.893 399 L HN 0.568 nan 8.230 nan 0.000 0.432 400 Q N -1.023 118.838 119.800 0.102 0.000 2.124 400 Q HA -0.211 4.128 4.340 -0.000 0.000 0.202 400 Q C 1.751 177.780 176.000 0.048 0.000 0.977 400 Q CA 1.802 57.637 55.803 0.053 0.000 0.850 400 Q CB 0.039 28.745 28.738 -0.052 0.000 0.901 400 Q HN 0.584 nan 8.270 nan 0.000 0.429 401 D N -0.637 119.795 120.400 0.054 0.000 2.077 401 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 401 D C 1.570 177.904 176.300 0.056 0.000 0.986 401 D CA 1.054 55.082 54.000 0.045 0.000 0.829 401 D CB -0.598 40.236 40.800 0.058 0.000 0.983 401 D HN 0.243 nan 8.370 nan 0.000 0.453 402 Y N 2.083 122.402 120.300 0.031 0.000 2.030 402 Y HA -0.290 4.260 4.550 -0.000 0.000 0.272 402 Y C 2.096 178.042 175.900 0.076 0.000 1.185 402 Y CA 1.926 60.054 58.100 0.047 0.000 1.120 402 Y CB -0.191 38.302 38.460 0.055 0.000 0.955 402 Y HN -0.088 nan 8.280 nan 0.000 0.495 403 E N 0.138 120.355 120.200 0.028 0.000 2.085 403 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 403 E C 2.379 178.956 176.600 -0.038 0.000 0.994 403 E CA 1.288 57.696 56.400 0.014 0.000 0.801 403 E CB -0.827 28.942 29.700 0.115 0.000 0.743 403 E HN 0.592 nan 8.360 nan 0.000 0.453 404 A N 0.494 123.294 122.820 -0.034 0.000 2.014 404 A HA 0.048 4.368 4.320 -0.000 0.000 0.218 404 A C 2.342 179.880 177.584 -0.077 0.000 1.163 404 A CA 1.547 53.564 52.037 -0.034 0.000 0.652 404 A CB -0.541 18.449 19.000 -0.017 0.000 0.808 404 A HN 0.313 nan 8.150 nan 0.000 0.449 405 G N -1.647 107.075 108.800 -0.131 0.000 2.408 405 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.213 405 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.213 405 G C 1.559 176.320 174.900 -0.231 0.000 1.177 405 G CA 0.549 45.559 45.100 -0.150 0.000 0.802 405 G HN 0.369 nan 8.290 nan 0.000 0.533 406 Q N -0.122 119.428 119.800 -0.417 0.000 2.331 406 Q HA 0.038 4.378 4.340 -0.000 0.000 0.203 406 Q C 0.367 175.955 176.000 -0.687 0.000 0.944 406 Q CA 0.686 56.141 55.803 -0.579 0.000 0.892 406 Q CB 0.234 28.404 28.738 -0.947 0.000 0.983 406 Q HN 0.563 nan 8.270 nan 0.000 0.482 407 H N -0.818 118.145 119.070 -0.178 0.000 2.674 407 H HA 0.189 4.744 4.556 -0.001 0.000 0.235 407 H C 0.798 176.091 175.328 -0.058 0.000 1.330 407 H CA -0.174 55.821 56.048 -0.088 0.000 1.052 407 H CB 0.141 29.867 29.762 -0.059 0.000 1.954 407 H HN 0.147 nan 8.280 nan 0.000 0.566 408 M N 1.294 120.891 119.600 -0.005 0.000 2.346 408 M HA -0.140 4.340 4.480 -0.000 0.000 0.263 408 M C 2.020 178.332 176.300 0.021 0.000 1.064 408 M CA 1.570 56.870 55.300 0.000 0.000 1.083 408 M CB 0.217 32.802 32.600 -0.026 0.000 1.399 408 M HN 0.248 nan 8.290 nan 0.000 0.435 409 E N -0.589 119.633 120.200 0.036 0.000 2.427 409 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 409 E C -0.374 176.253 176.600 0.045 0.000 1.028 409 E CA 0.674 57.096 56.400 0.037 0.000 0.864 409 E CB -0.296 29.427 29.700 0.039 0.000 0.813 409 E HN 0.391 nan 8.360 nan 0.000 0.514 410 D N 1.622 122.058 120.400 0.060 0.000 2.408 410 D HA 0.163 4.803 4.640 -0.000 0.000 0.261 410 D C -1.851 174.473 176.300 0.040 0.000 1.190 410 D CA -2.434 51.592 54.000 0.043 0.000 0.910 410 D CB 1.546 42.366 40.800 0.034 0.000 1.097 410 D HN -0.160 nan 8.370 nan 0.000 0.522 411 P HA -0.054 nan 4.420 nan 0.000 0.231 411 P C 0.779 178.096 177.300 0.028 0.000 1.158 411 P CA 0.352 63.468 63.100 0.026 0.000 0.763 411 P CB 0.455 32.167 31.700 0.019 0.000 0.805 412 R N -0.915 119.602 120.500 0.027 0.000 2.508 412 R HA 0.225 4.565 4.340 -0.000 0.000 0.300 412 R C 2.300 178.617 176.300 0.029 0.000 0.970 412 R CA -0.263 55.854 56.100 0.028 0.000 1.102 412 R CB -0.094 30.220 30.300 0.022 0.000 1.246 412 R HN -0.061 nan 8.270 nan 0.000 0.539 413 R N 0.516 121.030 120.500 0.024 0.000 2.091 413 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 413 R C 1.839 178.161 176.300 0.037 0.000 1.136 413 R CA 1.948 58.051 56.100 0.007 0.000 0.959 413 R CB -0.134 30.142 30.300 -0.041 0.000 0.856 413 R HN 0.215 nan 8.270 nan 0.000 0.437 414 A N 0.042 122.901 122.820 0.064 0.000 1.902 414 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 414 A C 2.331 179.967 177.584 0.087 0.000 1.181 414 A CA 1.742 53.836 52.037 0.095 0.000 0.623 414 A CB -1.219 17.852 19.000 0.118 0.000 0.818 414 A HN 0.599 nan 8.150 nan 0.000 0.443 415 G N -0.286 108.556 108.800 0.071 0.000 2.421 415 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 415 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 415 G C 1.660 176.586 174.900 0.044 0.000 1.171 415 G CA 1.145 46.278 45.100 0.056 0.000 0.775 415 G HN 0.566 nan 8.290 nan 0.000 0.543 416 K N -0.563 119.861 120.400 0.040 0.000 2.103 416 K HA -0.049 4.270 4.320 -0.000 0.000 0.207 416 K C 2.641 179.278 176.600 0.061 0.000 1.048 416 K CA 1.270 57.579 56.287 0.037 0.000 0.930 416 K CB -0.167 32.350 32.500 0.029 0.000 0.716 416 K HN 0.178 nan 8.250 nan 0.000 0.444 417 M N 0.427 120.076 119.600 0.082 0.000 2.132 417 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 417 M C 2.135 178.498 176.300 0.105 0.000 1.065 417 M CA 1.561 56.937 55.300 0.126 0.000 1.122 417 M CB -0.802 31.866 32.600 0.113 0.000 1.365 417 M HN 0.145 nan 8.290 nan 0.000 0.411 418 L N -0.710 120.551 121.223 0.063 0.000 2.131 418 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 418 L C 2.330 179.212 176.870 0.020 0.000 1.092 418 L CA 0.896 55.753 54.840 0.029 0.000 0.759 418 L CB -0.548 41.507 42.059 -0.006 0.000 0.903 418 L HN 0.300 nan 8.230 nan 0.000 0.435 419 M N -0.584 119.028 119.600 0.020 0.000 2.700 419 M HA -0.081 4.399 4.480 -0.000 0.000 0.249 419 M C 1.898 178.193 176.300 -0.009 0.000 1.082 419 M CA 1.389 56.691 55.300 0.003 0.000 1.077 419 M CB -0.576 32.024 32.600 0.001 0.000 1.477 419 M HN 0.407 nan 8.290 nan 0.000 0.529 420 T N -2.757 111.800 114.554 0.007 0.000 3.044 420 T HA 0.167 4.517 4.350 -0.000 0.000 0.250 420 T C 1.577 176.279 174.700 0.002 0.000 1.081 420 T CA -0.038 62.041 62.100 -0.035 0.000 1.040 420 T CB -0.148 68.674 68.868 -0.076 0.000 0.962 420 T HN 0.332 nan 8.240 nan 0.000 0.506 421 L N 0.864 122.105 121.223 0.030 0.000 2.131 421 L HA 0.063 4.403 4.340 -0.000 0.000 0.210 421 L C -0.537 176.333 176.870 0.001 0.000 1.092 421 L CA 1.056 55.913 54.840 0.027 0.000 0.759 421 L CB -1.403 40.667 42.059 0.018 0.000 0.903 421 L HN 0.259 nan 8.230 nan 0.000 0.435 422 P HA -0.178 nan 4.420 nan 0.000 0.215 422 P C 1.785 179.071 177.300 -0.024 0.000 1.157 422 P CA 0.941 64.030 63.100 -0.018 0.000 0.863 422 P CB 0.076 31.764 31.700 -0.020 0.000 0.787 423 L N -0.833 120.369 121.223 -0.034 0.000 2.079 423 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 423 L C 2.137 178.988 176.870 -0.033 0.000 1.081 423 L CA 1.656 56.470 54.840 -0.043 0.000 0.752 423 L CB -1.540 40.475 42.059 -0.073 0.000 0.896 423 L HN -0.126 nan 8.230 nan 0.000 0.433 424 L N -0.401 120.811 121.223 -0.019 0.000 1.994 424 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 424 L C 2.740 179.596 176.870 -0.023 0.000 1.071 424 L CA 1.972 56.810 54.840 -0.003 0.000 0.745 424 L CB -0.714 41.366 42.059 0.034 0.000 0.892 424 L HN 0.306 nan 8.230 nan 0.000 0.431 425 R N -0.430 120.056 120.500 -0.024 0.000 2.105 425 R HA -0.211 4.129 4.340 -0.000 0.000 0.239 425 R C 2.351 178.627 176.300 -0.040 0.000 1.135 425 R CA 2.031 58.110 56.100 -0.036 0.000 0.967 425 R CB -0.683 29.601 30.300 -0.027 0.000 0.861 425 R HN 0.639 nan 8.270 nan 0.000 0.442 426 Q N -0.898 118.884 119.800 -0.030 0.000 2.020 426 Q HA -0.134 4.205 4.340 -0.000 0.000 0.202 426 Q C 1.637 177.624 176.000 -0.022 0.000 0.982 426 Q CA 2.323 58.112 55.803 -0.023 0.000 0.838 426 Q CB -0.107 28.620 28.738 -0.019 0.000 0.899 426 Q HN 0.431 nan 8.270 nan 0.000 0.423 427 T N 0.159 114.699 114.554 -0.024 0.000 2.708 427 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 427 T C 1.900 176.578 174.700 -0.037 0.000 1.037 427 T CA 1.424 63.513 62.100 -0.019 0.000 1.146 427 T CB -0.441 68.414 68.868 -0.022 0.000 0.865 427 T HN 0.365 nan 8.240 nan 0.000 0.435 428 S N 1.334 116.993 115.700 -0.067 0.000 2.365 428 S HA -0.216 4.254 4.470 -0.000 0.000 0.225 428 S C 2.292 176.809 174.600 -0.138 0.000 1.039 428 S CA 2.466 60.590 58.200 -0.127 0.000 1.033 428 S CB -0.821 62.290 63.200 -0.148 0.000 0.887 428 S HN 0.755 nan 8.310 nan 0.000 0.447 429 T N -1.399 113.100 114.554 -0.091 0.000 3.023 429 T HA 0.149 4.499 4.350 -0.000 0.000 0.266 429 T C 1.787 176.483 174.700 -0.007 0.000 1.093 429 T CA 1.075 63.133 62.100 -0.069 0.000 1.129 429 T CB -0.338 68.498 68.868 -0.053 0.000 0.899 429 T HN 0.480 nan 8.240 nan 0.000 0.491 430 K N 1.288 121.697 120.400 0.015 0.000 2.057 430 K HA 0.044 4.364 4.320 -0.000 0.000 0.207 430 K C 2.539 179.224 176.600 0.142 0.000 1.049 430 K CA 1.158 57.488 56.287 0.071 0.000 0.931 430 K CB -0.510 32.029 32.500 0.065 0.000 0.714 430 K HN 0.422 nan 8.250 nan 0.000 0.440 431 A N 0.561 123.440 122.820 0.098 0.000 1.840 431 A HA -0.091 4.229 4.320 -0.000 0.000 0.214 431 A C 2.207 179.913 177.584 0.204 0.000 1.198 431 A CA 1.508 53.633 52.037 0.148 0.000 0.608 431 A CB -0.763 18.227 19.000 -0.016 0.000 0.839 431 A HN 0.138 nan 8.150 nan 0.000 0.443 432 V N 0.215 120.151 119.914 0.036 0.000 2.380 432 V HA -0.331 3.789 4.120 -0.000 0.000 0.251 432 V C 3.252 179.470 176.094 0.206 0.000 1.063 432 V CA 2.795 65.134 62.300 0.065 0.000 1.055 432 V CB -1.644 30.115 31.823 -0.107 0.000 0.657 432 V HN 0.811 nan 8.190 nan 0.000 0.455 433 Q N -0.771 119.132 119.800 0.171 0.000 2.119 433 Q HA -0.268 4.072 4.340 -0.000 0.000 0.201 433 Q C 2.033 178.217 176.000 0.306 0.000 0.972 433 Q CA 2.116 58.030 55.803 0.185 0.000 0.847 433 Q CB -1.067 27.735 28.738 0.107 0.000 0.903 433 Q HN 0.932 nan 8.270 nan 0.000 0.433 434 H N -1.830 117.380 119.070 0.233 0.000 2.299 434 H HA 0.045 4.601 4.556 -0.000 0.000 0.302 434 H C 1.458 176.935 175.328 0.247 0.000 1.078 434 H CA 1.390 57.574 56.048 0.225 0.000 1.323 434 H CB -0.065 29.842 29.762 0.242 0.000 1.381 434 H HN 0.517 nan 8.280 nan 0.000 0.498 435 F N -0.452 119.747 119.950 0.415 0.000 2.805 435 F HA -0.078 4.449 4.527 -0.000 0.000 0.301 435 F C 1.256 177.223 175.800 0.278 0.000 1.196 435 F CA 0.108 58.317 58.000 0.348 0.000 1.439 435 F CB 0.115 39.328 39.000 0.354 0.000 1.117 435 F HN 0.343 nan 8.300 nan 0.000 0.581 436 Y N 0.051 120.522 120.300 0.285 0.000 2.509 436 Y HA 0.051 4.601 4.550 0.000 0.000 0.270 436 Y C 1.651 177.611 175.900 0.100 0.000 1.103 436 Y CA 0.756 58.951 58.100 0.159 0.000 1.278 436 Y CB -0.435 38.097 38.460 0.121 0.000 1.087 436 Y HN 0.006 nan 8.280 nan 0.000 0.542 437 N N -0.021 118.743 118.700 0.107 0.000 2.135 437 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 437 N C 1.231 176.696 175.510 -0.074 0.000 1.027 437 N CA 1.279 54.318 53.050 -0.020 0.000 0.849 437 N CB -0.004 38.448 38.487 -0.057 0.000 1.002 437 N HN 0.154 nan 8.380 nan 0.000 0.425 438 I N 1.516 122.069 120.570 -0.027 0.000 3.083 438 I HA -0.120 4.050 4.170 -0.000 0.000 0.273 438 I C 2.102 178.197 176.117 -0.037 0.000 1.297 438 I CA 1.031 62.304 61.300 -0.046 0.000 1.452 438 I CB -1.011 36.933 38.000 -0.095 0.000 1.078 438 I HN 0.188 nan 8.210 nan 0.000 0.484 439 K N 1.531 121.881 120.400 -0.085 0.000 2.108 439 K HA -0.022 4.297 4.320 -0.000 0.000 0.204 439 K C 2.085 178.576 176.600 -0.181 0.000 1.036 439 K CA 0.686 56.902 56.287 -0.119 0.000 0.965 439 K CB -0.406 31.956 32.500 -0.231 0.000 0.804 439 K HN 0.078 nan 8.250 nan 0.000 0.454 440 L N 2.855 123.893 121.223 -0.308 0.000 1.990 440 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 440 L C 2.636 179.435 176.870 -0.118 0.000 1.072 440 L CA 2.488 57.190 54.840 -0.230 0.000 0.755 440 L CB -1.070 40.841 42.059 -0.247 0.000 0.889 440 L HN 0.498 nan 8.230 nan 0.000 0.432 441 E N -0.714 119.428 120.200 -0.098 0.000 2.108 441 E HA -0.262 4.088 4.350 -0.000 0.000 0.203 441 E C 1.685 178.254 176.600 -0.052 0.000 1.022 441 E CA 1.635 57.997 56.400 -0.064 0.000 0.823 441 E CB -0.455 29.210 29.700 -0.059 0.000 0.744 441 E HN 0.493 nan 8.360 nan 0.000 0.456 442 G N 0.896 109.664 108.800 -0.053 0.000 2.213 442 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.236 442 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.236 442 G C 1.029 175.911 174.900 -0.030 0.000 0.991 442 G CA 0.393 45.469 45.100 -0.039 0.000 0.629 442 G HN 0.317 nan 8.290 nan 0.000 0.517 443 K N -0.176 120.205 120.400 -0.032 0.000 2.439 443 K HA 0.309 4.629 4.320 -0.000 0.000 0.197 443 K C 0.571 177.155 176.600 -0.026 0.000 1.041 443 K CA 0.897 57.168 56.287 -0.028 0.000 0.970 443 K CB 0.366 32.849 32.500 -0.029 0.000 0.773 443 K HN 0.328 nan 8.250 nan 0.000 0.479 444 V N 3.083 122.983 119.914 -0.024 0.000 2.495 444 V HA 0.230 4.350 4.120 -0.000 0.000 0.298 444 V C -2.346 173.739 176.094 -0.015 0.000 1.031 444 V CA -2.090 60.198 62.300 -0.019 0.000 0.871 444 V CB 1.583 33.397 31.823 -0.015 0.000 0.988 444 V HN 0.068 nan 8.190 nan 0.000 0.432 445 P HA 0.468 nan 4.420 nan 0.000 0.286 445 P C -1.170 176.068 177.300 -0.103 0.000 1.269 445 P CA -0.288 62.771 63.100 -0.068 0.000 0.787 445 P CB 1.022 32.669 31.700 -0.087 0.000 0.920 446 M N 2.384 121.936 119.600 -0.080 0.000 2.518 446 M HA 0.385 4.865 4.480 -0.000 0.000 0.300 446 M C 0.420 176.673 176.300 -0.079 0.000 1.175 446 M CA -0.914 54.365 55.300 -0.035 0.000 0.890 446 M CB 2.093 34.830 32.600 0.229 0.000 1.710 446 M HN 0.327 nan 8.290 nan 0.000 0.453 447 H N 0.891 120.034 119.070 0.121 0.000 2.581 447 H HA 0.220 4.775 4.556 -0.000 0.000 0.369 447 H C 1.110 176.496 175.328 0.098 0.000 1.351 447 H CA 0.358 56.458 56.048 0.086 0.000 1.434 447 H CB 0.451 30.247 29.762 0.057 0.000 1.558 447 H HN 0.838 nan 8.280 nan 0.000 0.608 448 K N 1.113 121.634 120.400 0.202 0.000 2.057 448 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 448 K C 2.321 178.963 176.600 0.070 0.000 1.049 448 K CA 1.256 57.606 56.287 0.106 0.000 0.931 448 K CB -0.751 31.793 32.500 0.072 0.000 0.714 448 K HN 0.517 nan 8.250 nan 0.000 0.440 449 L N -1.385 119.881 121.223 0.072 0.000 2.023 449 L HA 0.058 4.398 4.340 -0.000 0.000 0.205 449 L C 2.522 179.368 176.870 -0.040 0.000 1.073 449 L CA 1.193 56.032 54.840 -0.002 0.000 0.745 449 L CB -0.189 41.865 42.059 -0.009 0.000 0.900 449 L HN 0.470 nan 8.230 nan 0.000 0.435 450 F N -0.206 119.684 119.950 -0.100 0.000 2.529 450 F HA -0.219 4.308 4.527 -0.000 0.000 0.297 450 F C 1.678 177.433 175.800 -0.075 0.000 1.114 450 F CA 0.922 58.841 58.000 -0.135 0.000 1.467 450 F CB 0.158 39.161 39.000 0.005 0.000 1.096 450 F HN -0.008 nan 8.300 nan 0.000 0.586 451 L N -0.237 120.955 121.223 -0.052 0.000 2.265 451 L HA 0.038 4.377 4.340 -0.000 0.000 0.195 451 L C 2.372 179.187 176.870 -0.092 0.000 1.083 451 L CA 1.301 56.103 54.840 -0.064 0.000 0.798 451 L CB -1.471 40.609 42.059 0.034 0.000 0.989 451 L HN 0.085 nan 8.230 nan 0.000 0.472 452 E N -0.676 119.478 120.200 -0.076 0.000 2.233 452 E HA -0.268 4.082 4.350 -0.000 0.000 0.199 452 E C 1.950 178.473 176.600 -0.129 0.000 1.004 452 E CA 1.334 57.689 56.400 -0.075 0.000 0.819 452 E CB 0.166 29.824 29.700 -0.069 0.000 0.738 452 E HN 0.247 nan 8.360 nan 0.000 0.478 453 M N -0.166 119.263 119.600 -0.286 0.000 2.299 453 M HA -0.031 4.449 4.480 -0.000 0.000 0.264 453 M C 1.764 178.005 176.300 -0.098 0.000 1.095 453 M CA 0.492 55.521 55.300 -0.452 0.000 1.165 453 M CB -0.837 30.948 32.600 -1.358 0.000 1.349 453 M HN 0.144 nan 8.290 nan 0.000 0.446 454 L N 2.012 123.131 121.223 -0.172 0.000 2.855 454 L HA 0.172 4.512 4.340 -0.000 0.000 0.257 454 L C -0.002 176.986 176.870 0.198 0.000 1.206 454 L CA 0.832 55.730 54.840 0.098 0.000 1.042 454 L CB -1.537 40.407 42.059 -0.191 0.000 1.321 454 L HN 0.396 nan 8.230 nan 0.000 0.417 455 E N -0.872 119.405 120.200 0.129 0.000 2.705 455 E HA 0.658 5.008 4.350 -0.000 0.000 0.373 455 E C -0.795 175.839 176.600 0.055 0.000 1.071 455 E CA 0.194 56.670 56.400 0.127 0.000 0.790 455 E CB -0.502 29.314 29.700 0.194 0.000 1.478 455 E HN 0.578 nan 8.360 nan 0.000 0.391 456 A N 0.000 122.844 122.820 0.040 0.000 2.254 456 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 456 A CA 0.000 52.048 52.037 0.019 0.000 0.836 456 A CB 0.000 19.023 19.000 0.039 0.000 0.831 456 A HN 0.000 nan 8.150 nan 0.000 0.486