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 2php_1_D DATA FIRST_RESID 238 DATA SEQUENCE SLTYINKEKV IKNLSYAIYL LKKXNFTLIP EVGSNIAESL PFPKDFKDVA DATA SEQUENCE ALTGRIIKNK LGGFYIVGDI EFGASEHIAK IILSASKFNP EIRACXNIKY DATA SEQUENCE DGGLIKLLKD KFAVSSFDRK EEPPNVSTXE WGTKIACEKF GGVPDIIYDR DATA SEQUENCE GGEGKEPXIR VLGRDAIEVV KKVEVIQKIY NTLE 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 238 S HA 0.000 nan 4.470 nan 0.000 0.327 238 S C 0.000 174.647 174.600 0.079 0.000 1.055 238 S CA 0.000 58.218 58.200 0.030 0.000 1.107 238 S CB 0.000 63.201 63.200 0.002 0.000 0.593 239 L N 2.997 124.251 121.223 0.052 0.000 1.994 239 L HA 0.100 4.440 4.340 0.000 0.000 0.208 239 L C 2.235 179.137 176.870 0.053 0.000 1.071 239 L CA 3.144 58.016 54.840 0.052 0.000 0.745 239 L CB -1.413 40.669 42.059 0.038 0.000 0.892 239 L HN 0.516 nan 8.230 nan 0.000 0.431 240 T N -1.312 113.263 114.554 0.033 0.000 2.684 240 T HA -0.298 4.052 4.350 0.000 0.000 0.267 240 T C 1.696 176.394 174.700 -0.004 0.000 1.036 240 T CA 1.980 64.074 62.100 -0.011 0.000 1.148 240 T CB -0.703 68.137 68.868 -0.046 0.000 0.863 240 T HN 0.510 nan 8.240 nan 0.000 0.436 241 Y N 1.606 121.871 120.300 -0.058 0.000 2.114 241 Y HA -0.189 4.361 4.550 0.000 0.000 0.282 241 Y C 2.053 177.942 175.900 -0.019 0.000 1.165 241 Y CA 1.171 59.245 58.100 -0.043 0.000 1.148 241 Y CB -0.483 37.961 38.460 -0.027 0.000 0.972 241 Y HN 0.189 nan 8.280 nan 0.000 0.504 242 I N 0.212 120.861 120.570 0.131 0.000 2.226 242 I HA -0.343 3.827 4.170 0.000 0.000 0.245 242 I C 1.869 177.971 176.117 -0.025 0.000 1.100 242 I CA 1.457 62.792 61.300 0.059 0.000 1.374 242 I CB -0.489 37.570 38.000 0.099 0.000 1.057 242 I HN 0.300 nan 8.210 nan 0.000 0.413 243 N N 0.946 119.635 118.700 -0.018 0.000 2.216 243 N HA -0.118 4.622 4.740 0.000 0.000 0.183 243 N C 1.730 177.237 175.510 -0.006 0.000 1.017 243 N CA 1.071 54.112 53.050 -0.016 0.000 0.861 243 N CB -0.153 38.327 38.487 -0.012 0.000 0.986 243 N HN 0.345 nan 8.380 nan 0.000 0.428 244 K N 0.937 121.303 120.400 -0.057 0.000 2.097 244 K HA -0.114 4.206 4.320 0.000 0.000 0.205 244 K C 1.828 178.467 176.600 0.065 0.000 1.050 244 K CA 0.805 57.117 56.287 0.042 0.000 0.938 244 K CB -0.033 32.344 32.500 -0.205 0.000 0.718 244 K HN 0.304 nan 8.250 nan 0.000 0.442 245 E N 1.354 121.480 120.200 -0.123 0.000 2.085 245 E HA -0.274 4.076 4.350 0.000 0.000 0.194 245 E C 1.945 178.521 176.600 -0.041 0.000 0.994 245 E CA 1.474 57.795 56.400 -0.131 0.000 0.801 245 E CB 0.118 29.687 29.700 -0.217 0.000 0.743 245 E HN -0.021 nan 8.360 nan 0.000 0.453 246 K N 0.168 120.553 120.400 -0.024 0.000 2.057 246 K HA -0.109 4.211 4.320 0.000 0.000 0.207 246 K C 1.935 178.538 176.600 0.005 0.000 1.049 246 K CA 1.316 57.597 56.287 -0.010 0.000 0.931 246 K CB -0.371 32.124 32.500 -0.009 0.000 0.714 246 K HN 0.054 nan 8.250 nan 0.000 0.440 247 V N 1.080 121.018 119.914 0.040 0.000 2.295 247 V HA -0.244 3.876 4.120 0.000 0.000 0.246 247 V C 2.242 178.317 176.094 -0.032 0.000 1.049 247 V CA 1.507 63.822 62.300 0.025 0.000 1.024 247 V CB -0.463 31.430 31.823 0.116 0.000 0.648 247 V HN 0.272 nan 8.190 nan 0.000 0.447 248 I N 0.070 120.632 120.570 -0.013 0.000 2.179 248 I HA -0.215 3.955 4.170 0.000 0.000 0.242 248 I C 2.429 178.535 176.117 -0.018 0.000 1.088 248 I CA 1.715 62.991 61.300 -0.040 0.000 1.357 248 I CB -1.163 36.835 38.000 -0.003 0.000 1.051 248 I HN 0.367 nan 8.210 nan 0.000 0.409 249 K N 0.462 120.857 120.400 -0.009 0.000 2.057 249 K HA -0.179 4.141 4.320 0.000 0.000 0.207 249 K C 1.911 178.528 176.600 0.029 0.000 1.049 249 K CA 1.297 57.585 56.287 0.001 0.000 0.931 249 K CB -0.128 32.361 32.500 -0.019 0.000 0.714 249 K HN 0.267 nan 8.250 nan 0.000 0.440 250 N N 1.067 119.778 118.700 0.017 0.000 2.084 250 N HA -0.120 4.620 4.740 0.000 0.000 0.190 250 N C 1.818 177.360 175.510 0.053 0.000 1.030 250 N CA 1.078 54.152 53.050 0.041 0.000 0.849 250 N CB -0.269 38.226 38.487 0.013 0.000 1.012 250 N HN 0.092 nan 8.380 nan 0.000 0.423 251 L N 0.395 121.621 121.223 0.005 0.000 2.046 251 L HA -0.114 4.226 4.340 0.000 0.000 0.208 251 L C 2.223 179.104 176.870 0.018 0.000 1.077 251 L CA 0.833 55.666 54.840 -0.012 0.000 0.747 251 L CB -0.319 41.702 42.059 -0.064 0.000 0.896 251 L HN 0.097 nan 8.230 nan 0.000 0.432 252 S N -1.156 114.565 115.700 0.035 0.000 2.368 252 S HA -0.245 4.225 4.470 0.000 0.000 0.225 252 S C 1.863 176.531 174.600 0.113 0.000 1.030 252 S CA 1.341 59.577 58.200 0.060 0.000 0.999 252 S CB -0.409 62.821 63.200 0.050 0.000 0.844 252 S HN 0.395 nan 8.310 nan 0.000 0.459 253 Y N 2.141 122.447 120.300 0.010 0.000 2.314 253 Y HA 0.054 4.605 4.550 0.000 0.000 0.293 253 Y C 2.342 178.305 175.900 0.104 0.000 1.129 253 Y CA 0.530 58.653 58.100 0.039 0.000 1.201 253 Y CB -0.705 37.746 38.460 -0.013 0.000 0.999 253 Y HN 0.210 nan 8.280 nan 0.000 0.541 254 A N 0.239 123.082 122.820 0.038 0.000 1.902 254 A HA -0.153 4.167 4.320 0.000 0.000 0.217 254 A C 2.121 179.652 177.584 -0.088 0.000 1.181 254 A CA 1.813 53.822 52.037 -0.046 0.000 0.623 254 A CB -0.834 18.157 19.000 -0.015 0.000 0.818 254 A HN 0.439 nan 8.150 nan 0.000 0.443 255 I N -1.592 118.958 120.570 -0.034 0.000 2.315 255 I HA -0.191 3.980 4.170 0.000 0.000 0.248 255 I C 2.367 178.474 176.117 -0.015 0.000 1.117 255 I CA 1.357 62.646 61.300 -0.019 0.000 1.404 255 I CB -1.499 36.514 38.000 0.021 0.000 1.071 255 I HN 0.573 nan 8.210 nan 0.000 0.419 256 Y N 1.994 122.202 120.300 -0.152 0.000 2.128 256 Y HA -0.244 4.306 4.550 0.000 0.000 0.284 256 Y C 2.510 178.273 175.900 -0.229 0.000 1.154 256 Y CA 1.802 59.794 58.100 -0.179 0.000 1.149 256 Y CB -0.443 37.879 38.460 -0.230 0.000 0.976 256 Y HN 0.012 nan 8.280 nan 0.000 0.505 257 L N -0.709 120.345 121.223 -0.281 0.000 2.046 257 L HA -0.209 4.132 4.340 0.000 0.000 0.208 257 L C 2.464 179.204 176.870 -0.215 0.000 1.077 257 L CA 1.226 55.881 54.840 -0.308 0.000 0.747 257 L CB -0.801 41.095 42.059 -0.272 0.000 0.896 257 L HN 0.352 nan 8.230 nan 0.000 0.432 258 L N 0.226 121.350 121.223 -0.165 0.000 2.042 258 L HA -0.226 4.114 4.340 0.000 0.000 0.210 258 L C 2.489 179.388 176.870 0.048 0.000 1.076 258 L CA 1.826 56.596 54.840 -0.118 0.000 0.749 258 L CB -0.560 41.398 42.059 -0.168 0.000 0.893 258 L HN 0.102 nan 8.230 nan 0.000 0.432 259 K N -0.204 120.197 120.400 0.002 0.000 2.160 259 K HA -0.142 4.178 4.320 0.000 0.000 0.206 259 K C 0.778 177.338 176.600 -0.066 0.000 1.047 259 K CA 0.814 57.095 56.287 -0.009 0.000 0.930 259 K CB -0.246 32.183 32.500 -0.118 0.000 0.720 259 K HN 0.291 nan 8.250 nan 0.000 0.450 263 F N 2.421 122.358 119.950 -0.021 0.000 2.519 263 F HA 0.223 4.751 4.527 0.000 0.000 0.375 263 F C 1.518 177.148 175.800 -0.283 0.000 1.084 263 F CA 0.458 58.277 58.000 -0.301 0.000 1.147 263 F CB 0.401 38.962 39.000 -0.731 0.000 1.088 263 F HN 0.354 nan 8.300 nan 0.000 0.555 264 T N 2.557 116.803 114.554 -0.512 0.000 2.975 264 T HA 0.219 4.569 4.350 0.000 0.000 0.261 264 T C 0.959 175.236 174.700 -0.706 0.000 0.984 264 T CA -0.040 61.773 62.100 -0.478 0.000 0.911 264 T CB -0.389 68.390 68.868 -0.148 0.000 1.127 264 T HN 0.454 nan 8.240 nan 0.000 0.514 265 L N 2.636 123.264 121.223 -0.992 0.000 2.650 265 L HA 0.407 4.747 4.340 0.000 0.000 0.239 265 L C -0.470 175.896 176.870 -0.839 0.000 1.412 265 L CA -0.053 54.283 54.840 -0.839 0.000 1.219 265 L CB -0.639 41.053 42.059 -0.612 0.000 1.534 265 L HN 0.326 nan 8.230 nan 0.000 0.430 266 I N 2.625 122.769 120.570 -0.711 0.000 2.312 266 I HA 0.297 4.468 4.170 0.000 0.000 0.290 266 I C -1.866 174.120 176.117 -0.218 0.000 1.008 266 I CA -1.950 59.077 61.300 -0.455 0.000 1.226 266 I CB 1.399 39.159 38.000 -0.401 0.000 1.371 266 I HN 0.106 nan 8.210 nan 0.000 0.468 267 P HA 0.144 nan 4.420 nan 0.000 0.274 267 P C 0.053 177.328 177.300 -0.042 0.000 1.237 267 P CA -0.250 62.811 63.100 -0.064 0.000 0.793 267 P CB 1.094 32.778 31.700 -0.026 0.000 0.977 268 E N 0.237 120.421 120.200 -0.027 0.000 2.267 268 E HA -0.125 4.225 4.350 0.000 0.000 0.197 268 E C 1.390 177.983 176.600 -0.011 0.000 0.998 268 E CA 1.206 57.596 56.400 -0.016 0.000 0.830 268 E CB -0.319 29.375 29.700 -0.011 0.000 0.751 268 E HN 0.332 nan 8.360 nan 0.000 0.491 269 V N -3.042 116.863 119.914 -0.015 0.000 3.649 269 V HA 0.349 4.469 4.120 0.000 0.000 0.275 269 V C 0.819 176.907 176.094 -0.011 0.000 1.281 269 V CA 0.140 62.428 62.300 -0.020 0.000 1.143 269 V CB -0.766 31.034 31.823 -0.038 0.000 0.892 269 V HN 0.184 nan 8.190 nan 0.000 0.441 270 G N 0.133 108.933 108.800 0.001 0.000 2.758 270 G HA2 -0.081 3.880 3.960 0.000 0.000 0.686 270 G HA3 -0.081 3.880 3.960 0.000 0.000 0.686 270 G C -0.450 174.470 174.900 0.034 0.000 1.389 270 G CA -0.182 44.932 45.100 0.024 0.000 0.845 270 G HN 0.752 nan 8.290 nan 0.000 0.572 271 S N 0.652 116.392 115.700 0.067 0.000 2.578 271 S HA 0.816 5.286 4.470 0.000 0.000 0.301 271 S C 0.145 174.784 174.600 0.064 0.000 1.091 271 S CA -0.742 57.508 58.200 0.083 0.000 1.032 271 S CB 1.832 65.128 63.200 0.161 0.000 1.064 271 S HN 0.906 nan 8.310 nan 0.000 0.508 272 N N 0.793 119.522 118.700 0.049 0.000 2.525 272 N HA 0.588 5.329 4.740 0.000 0.000 0.270 272 N C -1.811 173.705 175.510 0.010 0.000 1.321 272 N CA -0.616 52.453 53.050 0.032 0.000 0.797 272 N CB 1.696 40.209 38.487 0.044 0.000 1.529 272 N HN 0.693 nan 8.380 nan 0.000 0.491 273 I N 0.813 121.377 120.570 -0.011 0.000 2.619 273 I HA 0.789 4.959 4.170 0.000 0.000 0.292 273 I C -1.287 174.812 176.117 -0.030 0.000 1.100 273 I CA -0.509 60.773 61.300 -0.031 0.000 1.043 273 I CB 1.549 39.511 38.000 -0.063 0.000 1.239 273 I HN 0.662 nan 8.210 nan 0.000 0.420 274 A N 5.842 128.645 122.820 -0.029 0.000 2.527 274 A HA 0.825 5.145 4.320 0.000 0.000 0.293 274 A C -1.412 176.147 177.584 -0.043 0.000 1.117 274 A CA -0.518 51.495 52.037 -0.039 0.000 0.723 274 A CB 2.036 21.029 19.000 -0.012 0.000 1.313 274 A HN 0.731 nan 8.150 nan 0.000 0.411 275 E N 0.070 120.233 120.200 -0.062 0.000 2.335 275 E HA 0.538 4.888 4.350 0.000 0.000 0.280 275 E C -0.827 175.756 176.600 -0.029 0.000 0.918 275 E CA -0.384 55.989 56.400 -0.044 0.000 0.765 275 E CB 1.902 31.571 29.700 -0.052 0.000 1.218 275 E HN 0.886 nan 8.360 nan 0.000 0.425 276 S N 3.394 119.102 115.700 0.013 0.000 2.681 276 S HA 0.569 5.039 4.470 0.000 0.000 0.299 276 S C 0.220 174.862 174.600 0.070 0.000 1.113 276 S CA -0.858 57.381 58.200 0.066 0.000 1.013 276 S CB 0.904 64.135 63.200 0.052 0.000 1.076 276 S HN 0.496 nan 8.310 nan 0.000 0.534 277 L N 1.034 122.331 121.223 0.124 0.000 2.475 277 L HA 0.380 4.720 4.340 0.000 0.000 0.250 277 L C -2.184 174.654 176.870 -0.054 0.000 1.224 277 L CA -2.142 52.734 54.840 0.059 0.000 0.821 277 L CB 0.018 42.107 42.059 0.050 0.000 1.141 277 L HN 0.467 nan 8.230 nan 0.000 0.494 278 P HA 0.125 nan 4.420 nan 0.000 0.275 278 P C -0.941 176.145 177.300 -0.358 0.000 1.227 278 P CA -0.175 62.651 63.100 -0.456 0.000 0.781 278 P CB 0.239 31.558 31.700 -0.635 0.000 0.906 279 F N 0.305 120.267 119.950 0.019 0.000 2.969 279 F HA -0.154 4.373 4.527 0.000 0.000 0.273 279 F C -1.545 174.261 175.800 0.011 0.000 0.986 279 F CA -0.549 57.458 58.000 0.011 0.000 0.926 279 F CB -2.844 36.157 39.000 0.002 0.000 0.887 279 F HN 0.279 nan 8.300 nan 0.000 0.816 280 P HA 0.043 nan 4.420 nan 0.000 0.266 280 P C 0.527 177.876 177.300 0.082 0.000 1.195 280 P CA 0.013 63.163 63.100 0.084 0.000 0.768 280 P CB 1.338 33.079 31.700 0.069 0.000 0.838 281 K N 1.363 121.796 120.400 0.055 0.000 2.286 281 K HA 0.138 4.458 4.320 0.000 0.000 0.203 281 K C 0.536 177.160 176.600 0.041 0.000 1.078 281 K CA 1.073 57.385 56.287 0.042 0.000 0.957 281 K CB -0.154 32.358 32.500 0.021 0.000 1.018 281 K HN 0.661 nan 8.250 nan 0.000 0.484 282 D N -1.388 119.024 120.400 0.020 0.000 2.610 282 D HA 0.137 4.777 4.640 0.000 0.000 0.271 282 D C 0.888 177.205 176.300 0.028 0.000 1.174 282 D CA -0.852 53.171 54.000 0.037 0.000 0.949 282 D CB 0.093 40.880 40.800 -0.023 0.000 1.430 282 D HN -0.041 nan 8.370 nan 0.000 0.467 283 F N -0.183 119.800 119.950 0.056 0.000 2.236 283 F HA -0.054 4.473 4.527 0.000 0.000 0.302 283 F C 1.437 177.297 175.800 0.100 0.000 1.073 283 F CA 0.796 58.837 58.000 0.067 0.000 1.336 283 F CB -0.591 38.443 39.000 0.057 0.000 1.040 283 F HN 0.142 nan 8.300 nan 0.000 0.507 284 K N 0.262 120.226 120.400 -0.727 0.000 2.515 284 K HA -0.101 4.219 4.320 0.000 0.000 0.196 284 K C 0.561 177.136 176.600 -0.043 0.000 1.038 284 K CA 1.017 57.041 56.287 -0.438 0.000 0.967 284 K CB -0.317 31.857 32.500 -0.545 0.000 0.780 284 K HN 0.390 nan 8.250 nan 0.000 0.483 285 D N 0.498 120.906 120.400 0.013 0.000 2.325 285 D HA 0.029 4.669 4.640 0.000 0.000 0.225 285 D C -0.365 176.120 176.300 0.308 0.000 1.096 285 D CA 0.314 54.380 54.000 0.110 0.000 0.844 285 D CB 0.585 41.411 40.800 0.044 0.000 0.925 285 D HN -0.136 nan 8.370 nan 0.000 0.513 286 V N 0.846 120.946 119.914 0.310 0.000 2.540 286 V HA 0.661 4.781 4.120 0.000 0.000 0.302 286 V C -0.025 176.080 176.094 0.018 0.000 1.035 286 V CA -1.036 61.371 62.300 0.177 0.000 0.873 286 V CB 1.904 33.806 31.823 0.130 0.000 0.992 286 V HN 0.056 nan 8.190 nan 0.000 0.428 287 A N 3.478 126.073 122.820 -0.376 0.000 2.311 287 A HA 1.072 5.392 4.320 0.000 0.000 0.334 287 A C -0.061 177.365 177.584 -0.263 0.000 1.139 287 A CA 0.146 51.821 52.037 -0.604 0.000 0.830 287 A CB 1.728 19.946 19.000 -1.304 0.000 1.234 287 A HN 1.884 nan 8.150 nan 0.000 0.483 288 A N 0.033 122.747 122.820 -0.177 0.000 2.410 288 A HA 0.565 4.885 4.320 0.000 0.000 0.300 288 A C -1.231 176.324 177.584 -0.048 0.000 1.077 288 A CA -0.712 51.274 52.037 -0.085 0.000 0.610 288 A CB -0.226 18.757 19.000 -0.029 0.000 1.371 288 A HN 0.927 nan 8.150 nan 0.000 0.510 289 L N 1.014 122.226 121.223 -0.018 0.000 2.456 289 L HA 0.240 4.580 4.340 0.000 0.000 0.272 289 L C 1.998 178.876 176.870 0.014 0.000 1.189 289 L CA 0.461 55.302 54.840 0.002 0.000 0.846 289 L CB 0.881 42.951 42.059 0.018 0.000 1.111 289 L HN 1.042 nan 8.230 nan 0.000 0.475 290 T N -1.818 112.748 114.554 0.019 0.000 3.043 290 T HA 0.083 4.433 4.350 0.000 0.000 0.263 290 T C 0.960 175.674 174.700 0.023 0.000 1.094 290 T CA 0.384 62.499 62.100 0.026 0.000 1.127 290 T CB 0.128 69.013 68.868 0.028 0.000 0.905 290 T HN 0.723 nan 8.240 nan 0.000 0.490 291 G N 0.514 109.328 108.800 0.024 0.000 3.392 291 G HA2 0.749 4.710 3.960 0.000 0.000 0.188 291 G HA3 0.749 4.710 3.960 0.000 0.000 0.188 291 G C -0.370 174.549 174.900 0.032 0.000 1.485 291 G CA -0.964 44.150 45.100 0.025 0.000 0.943 291 G HN 0.424 nan 8.290 nan 0.000 0.627 292 R N -2.311 118.218 120.500 0.049 0.000 2.752 292 R HA 0.409 4.749 4.340 0.000 0.000 0.277 292 R C -1.613 174.748 176.300 0.102 0.000 1.024 292 R CA -0.722 55.415 56.100 0.061 0.000 0.866 292 R CB 1.240 31.568 30.300 0.046 0.000 1.278 292 R HN 0.328 nan 8.270 nan 0.000 0.473 293 I N 3.900 124.542 120.570 0.120 0.000 2.307 293 I HA 0.395 4.565 4.170 0.000 0.000 0.289 293 I C -0.018 176.205 176.117 0.176 0.000 1.021 293 I CA -0.381 61.033 61.300 0.190 0.000 1.224 293 I CB 0.867 38.977 38.000 0.183 0.000 1.376 293 I HN 0.404 nan 8.210 nan 0.000 0.470 294 I N 2.729 123.434 120.570 0.226 0.000 2.957 294 I HA 0.566 4.736 4.170 0.000 0.000 0.310 294 I C -0.473 175.781 176.117 0.229 0.000 1.063 294 I CA -1.159 60.251 61.300 0.182 0.000 1.033 294 I CB 1.663 39.761 38.000 0.163 0.000 1.230 294 I HN 0.351 nan 8.210 nan 0.000 0.447 295 K N 2.254 122.736 120.400 0.137 0.000 2.258 295 K HA 0.159 4.479 4.320 0.000 0.000 0.264 295 K C -0.409 176.270 176.600 0.132 0.000 1.007 295 K CA -0.351 55.999 56.287 0.104 0.000 0.941 295 K CB 0.315 32.835 32.500 0.033 0.000 0.966 295 K HN 0.539 nan 8.250 nan 0.000 0.480 296 N N 1.909 120.601 118.700 -0.013 0.000 2.446 296 N HA 0.071 4.812 4.740 0.000 0.000 0.265 296 N C 0.210 175.707 175.510 -0.021 0.000 0.975 296 N CA -0.288 52.697 53.050 -0.108 0.000 0.928 296 N CB 1.107 39.212 38.487 -0.635 0.000 1.160 296 N HN 0.329 nan 8.380 nan 0.000 0.495 297 K N 2.758 123.191 120.400 0.054 0.000 2.160 297 K HA -0.084 4.236 4.320 0.000 0.000 0.206 297 K C 1.184 177.787 176.600 0.005 0.000 1.047 297 K CA 0.876 57.182 56.287 0.031 0.000 0.930 297 K CB -0.131 32.398 32.500 0.048 0.000 0.720 297 K HN 0.454 nan 8.250 nan 0.000 0.450 298 L N -0.218 121.003 121.223 -0.004 0.000 2.551 298 L HA 0.035 4.375 4.340 0.000 0.000 0.228 298 L C 0.767 177.608 176.870 -0.049 0.000 1.153 298 L CA 0.980 55.807 54.840 -0.021 0.000 0.851 298 L CB -0.831 41.218 42.059 -0.016 0.000 0.959 298 L HN 0.415 nan 8.230 nan 0.000 0.451 299 G N -2.643 106.118 108.800 -0.065 0.000 2.640 299 G HA2 0.467 4.427 3.960 0.000 0.000 0.686 299 G HA3 0.467 4.427 3.960 0.000 0.000 0.686 299 G C 0.102 174.937 174.900 -0.107 0.000 1.229 299 G CA -0.690 44.373 45.100 -0.062 0.000 0.796 299 G HN 0.697 nan 8.290 nan 0.000 0.654 300 G N 0.061 108.835 108.800 -0.042 0.000 2.542 300 G HA2 0.476 4.436 3.960 0.000 0.000 0.235 300 G HA3 0.476 4.436 3.960 0.000 0.000 0.235 300 G C 0.022 174.953 174.900 0.052 0.000 1.286 300 G CA 0.791 45.877 45.100 -0.024 0.000 0.904 300 G HN 2.560 nan 8.290 nan 0.000 0.577 301 F N -3.016 116.798 119.950 -0.226 0.000 2.741 301 F HA 0.791 5.318 4.527 0.000 0.000 0.313 301 F C -1.327 174.315 175.800 -0.264 0.000 1.153 301 F CA -2.044 55.828 58.000 -0.213 0.000 0.931 301 F CB 0.963 39.947 39.000 -0.026 0.000 1.335 301 F HN 0.613 nan 8.300 nan 0.000 0.460 302 Y N 1.802 122.222 120.300 0.199 0.000 2.364 302 Y HA 0.644 5.195 4.550 0.001 0.000 0.340 302 Y C -0.312 175.702 175.900 0.190 0.000 0.975 302 Y CA -1.223 56.929 58.100 0.087 0.000 1.089 302 Y CB 1.886 40.380 38.460 0.057 0.000 1.192 302 Y HN 0.482 nan 8.280 nan 0.000 0.454 303 I N 4.687 125.430 120.570 0.288 0.000 2.306 303 I HA 0.286 4.456 4.170 0.000 0.000 0.288 303 I C -0.838 175.370 176.117 0.151 0.000 1.036 303 I CA -0.673 60.765 61.300 0.230 0.000 1.221 303 I CB 0.518 38.628 38.000 0.183 0.000 1.385 303 I HN 0.260 nan 8.210 nan 0.000 0.472 304 V N 6.106 126.096 119.914 0.127 0.000 2.407 304 V HA 0.848 4.969 4.120 0.000 0.000 0.278 304 V C 0.689 176.811 176.094 0.046 0.000 1.037 304 V CA -0.169 62.172 62.300 0.069 0.000 0.900 304 V CB 0.663 32.514 31.823 0.045 0.000 0.983 304 V HN 1.062 nan 8.190 nan 0.000 0.459 305 G N 4.440 113.259 108.800 0.032 0.000 2.610 305 G HA2 -0.080 3.880 3.960 0.000 0.000 0.304 305 G HA3 -0.080 3.880 3.960 0.000 0.000 0.304 305 G C -1.226 173.690 174.900 0.026 0.000 1.309 305 G CA -0.516 44.599 45.100 0.025 0.000 0.906 305 G HN 0.635 nan 8.290 nan 0.000 0.521 306 D N -0.690 119.723 120.400 0.021 0.000 2.340 306 D HA 0.616 5.257 4.640 0.000 0.000 0.243 306 D C 0.180 176.483 176.300 0.005 0.000 0.988 306 D CA -0.386 53.624 54.000 0.017 0.000 0.959 306 D CB 1.826 42.638 40.800 0.021 0.000 1.226 306 D HN 0.454 nan 8.370 nan 0.000 0.509 307 I N 1.488 122.053 120.570 -0.008 0.000 2.325 307 I HA 0.140 4.311 4.170 0.000 0.000 0.291 307 I C 0.316 176.401 176.117 -0.053 0.000 1.019 307 I CA 0.012 61.285 61.300 -0.045 0.000 1.302 307 I CB 0.619 38.582 38.000 -0.061 0.000 1.401 307 I HN 0.010 nan 8.210 nan 0.000 0.485 308 E N 5.088 125.245 120.200 -0.071 0.000 2.408 308 E HA 0.403 4.753 4.350 0.000 0.000 0.275 308 E C -1.252 175.297 176.600 -0.085 0.000 0.935 308 E CA -0.784 55.600 56.400 -0.025 0.000 0.775 308 E CB 2.576 32.307 29.700 0.051 0.000 1.277 308 E HN 0.177 nan 8.360 nan 0.000 0.455 309 F N 0.162 120.128 119.950 0.026 0.000 2.418 309 F HA 0.309 4.836 4.527 0.000 0.000 0.341 309 F C 1.686 177.522 175.800 0.060 0.000 1.120 309 F CA 1.460 59.475 58.000 0.025 0.000 1.232 309 F CB 0.890 39.884 39.000 -0.010 0.000 1.175 309 F HN 0.742 nan 8.300 nan 0.000 0.569 310 G N 1.594 110.558 108.800 0.273 0.000 2.179 310 G HA2 -0.249 3.711 3.960 0.000 0.000 0.257 310 G HA3 -0.249 3.711 3.960 0.000 0.000 0.257 310 G C 0.726 175.845 174.900 0.365 0.000 1.010 310 G CA 0.372 45.694 45.100 0.370 0.000 0.736 310 G HN 1.099 nan 8.290 nan 0.000 0.513 311 A N -0.868 122.073 122.820 0.202 0.000 2.238 311 A HA 0.676 4.996 4.320 0.000 0.000 0.210 311 A C 1.362 179.003 177.584 0.095 0.000 1.179 311 A CA 1.589 53.699 52.037 0.122 0.000 0.827 311 A CB 0.338 19.371 19.000 0.056 0.000 0.856 311 A HN 1.457 nan 8.150 nan 0.000 0.488 312 S N -0.321 115.454 115.700 0.125 0.000 2.356 312 S HA 0.264 4.734 4.470 0.000 0.000 0.171 312 S C 0.357 175.004 174.600 0.077 0.000 1.399 312 S CA -0.462 57.788 58.200 0.084 0.000 1.225 312 S CB 0.078 63.324 63.200 0.077 0.000 1.271 312 S HN 0.444 nan 8.310 nan 0.000 0.427 313 E N 1.197 121.361 120.200 -0.060 0.000 2.058 313 E HA -0.241 4.109 4.350 0.000 0.000 0.194 313 E C 1.379 177.972 176.600 -0.011 0.000 0.997 313 E CA 1.671 57.967 56.400 -0.173 0.000 0.801 313 E CB -0.213 29.222 29.700 -0.442 0.000 0.746 313 E HN 0.853 nan 8.360 nan 0.000 0.450 314 H N 1.071 120.105 119.070 -0.061 0.000 2.287 314 H HA -0.171 4.385 4.556 0.000 0.000 0.292 314 H C 1.986 177.318 175.328 0.007 0.000 1.068 314 H CA 2.158 58.193 56.048 -0.021 0.000 1.192 314 H CB -0.212 29.543 29.762 -0.012 0.000 1.360 314 H HN 0.039 nan 8.280 nan 0.000 0.516 315 I N 0.798 121.384 120.570 0.028 0.000 2.264 315 I HA -0.243 3.927 4.170 0.000 0.000 0.248 315 I C 2.735 178.840 176.117 -0.021 0.000 1.111 315 I CA 1.332 62.615 61.300 -0.028 0.000 1.382 315 I CB -1.846 36.184 38.000 0.050 0.000 1.060 315 I HN 0.496 nan 8.210 nan 0.000 0.418 316 A N 1.060 123.901 122.820 0.036 0.000 1.908 316 A HA -0.240 4.080 4.320 0.000 0.000 0.218 316 A C 2.357 179.968 177.584 0.045 0.000 1.181 316 A CA 1.696 53.781 52.037 0.079 0.000 0.627 316 A CB -0.531 18.584 19.000 0.192 0.000 0.818 316 A HN 0.383 nan 8.150 nan 0.000 0.445 317 K N -0.518 119.882 120.400 0.001 0.000 2.063 317 K HA -0.108 4.212 4.320 0.000 0.000 0.208 317 K C 1.789 178.362 176.600 -0.045 0.000 1.048 317 K CA 1.616 57.890 56.287 -0.020 0.000 0.928 317 K CB -0.400 32.061 32.500 -0.065 0.000 0.713 317 K HN 0.567 nan 8.250 nan 0.000 0.442 318 I N 0.931 121.448 120.570 -0.089 0.000 2.202 318 I HA -0.279 3.892 4.170 0.000 0.000 0.242 318 I C 2.261 178.363 176.117 -0.025 0.000 1.091 318 I CA 1.246 62.497 61.300 -0.081 0.000 1.368 318 I CB -0.264 37.678 38.000 -0.097 0.000 1.058 318 I HN 0.109 nan 8.210 nan 0.000 0.410 319 I N 0.207 120.773 120.570 -0.006 0.000 2.142 319 I HA -0.299 3.871 4.170 0.000 0.000 0.240 319 I C 2.427 178.569 176.117 0.042 0.000 1.078 319 I CA 1.397 62.708 61.300 0.018 0.000 1.343 319 I CB -0.404 37.608 38.000 0.022 0.000 1.046 319 I HN 0.158 nan 8.210 nan 0.000 0.405 320 L N 0.384 121.637 121.223 0.049 0.000 2.127 320 L HA -0.211 4.129 4.340 0.000 0.000 0.211 320 L C 2.609 179.520 176.870 0.068 0.000 1.089 320 L CA 1.667 56.544 54.840 0.061 0.000 0.757 320 L CB -0.803 41.297 42.059 0.068 0.000 0.899 320 L HN 0.133 nan 8.230 nan 0.000 0.434 321 S N -0.904 114.836 115.700 0.068 0.000 2.371 321 S HA -0.053 4.417 4.470 0.000 0.000 0.224 321 S C 2.125 176.863 174.600 0.229 0.000 1.029 321 S CA 0.945 59.212 58.200 0.111 0.000 0.978 321 S CB -0.319 62.920 63.200 0.065 0.000 0.833 321 S HN 0.488 nan 8.310 nan 0.000 0.466 322 A N 1.651 124.569 122.820 0.163 0.000 2.066 322 A HA -0.014 4.306 4.320 0.000 0.000 0.218 322 A C 2.210 179.935 177.584 0.235 0.000 1.157 322 A CA 1.474 53.639 52.037 0.213 0.000 0.670 322 A CB -0.664 18.375 19.000 0.066 0.000 0.804 322 A HN 0.574 nan 8.150 nan 0.000 0.453 323 S N -0.350 115.436 115.700 0.144 0.000 2.481 323 S HA -0.058 4.412 4.470 0.000 0.000 0.231 323 S C 1.440 176.092 174.600 0.087 0.000 0.996 323 S CA 0.931 59.194 58.200 0.106 0.000 0.942 323 S CB -0.140 63.105 63.200 0.075 0.000 0.768 323 S HN 0.403 nan 8.310 nan 0.000 0.520 324 K N 0.380 120.810 120.400 0.049 0.000 2.486 324 K HA 0.223 4.543 4.320 0.000 0.000 0.194 324 K C 0.428 176.822 176.600 -0.344 0.000 1.033 324 K CA 0.426 56.617 56.287 -0.160 0.000 1.004 324 K CB -0.397 31.931 32.500 -0.286 0.000 0.798 324 K HN 0.582 nan 8.250 nan 0.000 0.495 325 F N -0.249 119.719 119.950 0.030 0.000 2.727 325 F HA 0.213 4.740 4.527 0.000 0.000 0.302 325 F C 0.492 176.320 175.800 0.047 0.000 1.107 325 F CA -0.388 57.633 58.000 0.036 0.000 1.277 325 F CB 0.550 39.572 39.000 0.037 0.000 1.079 325 F HN -0.107 nan 8.300 nan 0.000 0.594 326 N N 0.238 119.059 118.700 0.202 0.000 2.905 326 N HA 0.106 4.846 4.740 0.000 0.000 0.255 326 N C -2.472 173.100 175.510 0.103 0.000 1.199 326 N CA -1.129 52.005 53.050 0.139 0.000 0.911 326 N CB 1.538 40.111 38.487 0.142 0.000 1.550 326 N HN -0.235 nan 8.380 nan 0.000 0.599 327 P HA -0.069 nan 4.420 nan 0.000 0.228 327 P C 0.618 177.915 177.300 -0.004 0.000 1.151 327 P CA 0.952 64.096 63.100 0.072 0.000 0.770 327 P CB 0.684 32.484 31.700 0.167 0.000 0.786 328 E N -0.619 119.593 120.200 0.020 0.000 2.152 328 E HA -0.031 4.320 4.350 0.000 0.000 0.192 328 E C 0.569 177.166 176.600 -0.004 0.000 0.983 328 E CA 0.258 56.657 56.400 -0.002 0.000 0.818 328 E CB -0.037 29.677 29.700 0.023 0.000 0.758 328 E HN 0.176 nan 8.360 nan 0.000 0.467 329 I N 1.692 122.273 120.570 0.019 0.000 2.494 329 I HA -0.019 4.151 4.170 0.000 0.000 0.289 329 I C 1.037 177.156 176.117 0.003 0.000 1.106 329 I CA 0.922 62.232 61.300 0.016 0.000 1.369 329 I CB 0.304 38.325 38.000 0.034 0.000 1.410 329 I HN 0.052 nan 8.210 nan 0.000 0.523 330 R N 3.820 124.315 120.500 -0.009 0.000 2.531 330 R HA 0.482 4.822 4.340 0.000 0.000 0.316 330 R C 0.059 176.354 176.300 -0.008 0.000 0.955 330 R CA -0.120 55.973 56.100 -0.012 0.000 1.120 330 R CB 0.993 31.275 30.300 -0.031 0.000 1.361 330 R HN 0.606 nan 8.270 nan 0.000 0.534 331 A N 0.301 123.115 122.820 -0.010 0.000 2.435 331 A HA 0.731 5.051 4.320 0.000 0.000 0.304 331 A C -1.002 176.572 177.584 -0.018 0.000 1.064 331 A CA -0.695 51.333 52.037 -0.016 0.000 0.727 331 A CB 1.774 20.762 19.000 -0.019 0.000 1.284 331 A HN 0.235 nan 8.150 nan 0.000 0.415 335 I N -2.558 118.045 120.570 0.056 0.000 3.206 335 I HA 0.590 4.760 4.170 0.000 0.000 0.313 335 I C 0.066 176.174 176.117 -0.016 0.000 1.103 335 I CA -1.162 60.169 61.300 0.052 0.000 0.985 335 I CB 1.989 40.035 38.000 0.076 0.000 1.240 335 I HN 0.435 nan 8.210 nan 0.000 0.464 336 K N 1.620 121.953 120.400 -0.111 0.000 2.489 336 K HA 0.013 4.334 4.320 0.000 0.000 0.278 336 K C -1.255 175.291 176.600 -0.090 0.000 1.000 336 K CA 0.032 56.245 56.287 -0.124 0.000 1.012 336 K CB 0.381 32.730 32.500 -0.252 0.000 0.903 336 K HN 0.604 nan 8.250 nan 0.000 0.485 337 Y N 3.136 123.364 120.300 -0.120 0.000 2.320 337 Y HA 0.268 4.818 4.550 0.000 0.000 0.324 337 Y C -0.657 175.183 175.900 -0.101 0.000 1.190 337 Y CA -0.262 57.770 58.100 -0.114 0.000 1.215 337 Y CB 1.187 39.595 38.460 -0.087 0.000 1.221 337 Y HN 0.678 nan 8.280 nan 0.000 0.486 338 D N 3.222 122.920 120.400 -1.170 0.000 2.804 338 D HA 0.152 4.792 4.640 0.000 0.000 0.209 338 D C 0.459 176.199 176.300 -0.933 0.000 1.314 338 D CA 0.186 53.720 54.000 -0.776 0.000 0.894 338 D CB 1.582 42.255 40.800 -0.212 0.000 1.615 338 D HN 0.879 nan 8.370 nan 0.000 0.571 339 G N 2.559 110.954 108.800 -0.674 0.000 2.491 339 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 339 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 339 G C 1.289 176.046 174.900 -0.239 0.000 1.180 339 G CA 1.416 46.300 45.100 -0.360 0.000 0.774 339 G HN 0.554 nan 8.290 nan 0.000 0.562 340 G N 0.613 109.312 108.800 -0.169 0.000 2.418 340 G HA2 -0.131 3.829 3.960 0.000 0.000 0.217 340 G HA3 -0.131 3.829 3.960 0.000 0.000 0.217 340 G C 1.770 176.608 174.900 -0.103 0.000 1.158 340 G CA 1.085 46.118 45.100 -0.111 0.000 0.771 340 G HN 0.445 nan 8.290 nan 0.000 0.545 341 L N 0.517 121.673 121.223 -0.111 0.000 2.046 341 L HA 0.061 4.402 4.340 0.000 0.000 0.208 341 L C 2.474 179.283 176.870 -0.102 0.000 1.077 341 L CA 1.167 55.976 54.840 -0.052 0.000 0.747 341 L CB -0.317 41.762 42.059 0.032 0.000 0.896 341 L HN 0.079 nan 8.230 nan 0.000 0.432 342 I N -0.033 120.405 120.570 -0.220 0.000 2.208 342 I HA -0.314 3.856 4.170 0.000 0.000 0.245 342 I C 2.442 178.503 176.117 -0.093 0.000 1.097 342 I CA 1.501 62.668 61.300 -0.222 0.000 1.363 342 I CB -0.791 36.956 38.000 -0.420 0.000 1.051 342 I HN 0.404 nan 8.210 nan 0.000 0.413 343 K N 0.283 120.637 120.400 -0.077 0.000 2.026 343 K HA -0.138 4.182 4.320 0.000 0.000 0.208 343 K C 2.022 178.630 176.600 0.013 0.000 1.048 343 K CA 1.140 57.416 56.287 -0.018 0.000 0.929 343 K CB -0.224 32.263 32.500 -0.022 0.000 0.713 343 K HN 0.288 nan 8.250 nan 0.000 0.439 344 L N 0.921 122.150 121.223 0.009 0.000 2.362 344 L HA -0.119 4.222 4.340 0.000 0.000 0.219 344 L C 2.084 179.010 176.870 0.095 0.000 1.134 344 L CA 0.635 55.498 54.840 0.038 0.000 0.807 344 L CB -0.282 41.795 42.059 0.029 0.000 0.927 344 L HN 0.195 nan 8.230 nan 0.000 0.447 345 L N -0.665 120.624 121.223 0.111 0.000 2.209 345 L HA -0.079 4.261 4.340 0.000 0.000 0.207 345 L C 2.421 179.446 176.870 0.258 0.000 1.094 345 L CA 0.691 55.679 54.840 0.246 0.000 0.790 345 L CB -0.292 41.836 42.059 0.115 0.000 0.932 345 L HN 0.188 nan 8.230 nan 0.000 0.447 346 K N 0.047 120.536 120.400 0.147 0.000 2.281 346 K HA -0.161 4.159 4.320 0.000 0.000 0.203 346 K C 0.907 177.571 176.600 0.108 0.000 1.046 346 K CA 1.027 57.395 56.287 0.135 0.000 0.938 346 K CB -0.092 32.473 32.500 0.108 0.000 0.737 346 K HN 0.322 nan 8.250 nan 0.000 0.458 347 D N 0.235 120.684 120.400 0.082 0.000 2.340 347 D HA 0.007 4.647 4.640 0.000 0.000 0.220 347 D C 1.079 177.376 176.300 -0.006 0.000 1.039 347 D CA 0.754 54.777 54.000 0.038 0.000 0.866 347 D CB 0.465 41.280 40.800 0.025 0.000 0.913 347 D HN 0.222 nan 8.370 nan 0.000 0.523 348 K N -1.076 119.314 120.400 -0.017 0.000 2.544 348 K HA 0.154 4.474 4.320 0.000 0.000 0.213 348 K C 0.039 176.371 176.600 -0.447 0.000 1.392 348 K CA 0.036 56.174 56.287 -0.249 0.000 0.980 348 K CB 1.397 33.677 32.500 -0.367 0.000 1.177 348 K HN -0.086 nan 8.250 nan 0.000 0.570 349 F N 0.788 120.746 119.950 0.013 0.000 2.598 349 F HA 0.512 5.039 4.527 0.000 0.000 0.327 349 F C -0.122 175.674 175.800 -0.007 0.000 1.057 349 F CA -1.500 56.499 58.000 -0.002 0.000 0.957 349 F CB 1.155 40.146 39.000 -0.015 0.000 1.278 349 F HN -0.230 nan 8.300 nan 0.000 0.484 350 A N 1.760 124.672 122.820 0.153 0.000 2.437 350 A HA 0.594 4.914 4.320 0.000 0.000 0.303 350 A C -0.885 176.594 177.584 -0.174 0.000 1.324 350 A CA -0.334 51.688 52.037 -0.025 0.000 0.983 350 A CB -0.635 18.258 19.000 -0.177 0.000 1.142 350 A HN 0.489 nan 8.150 nan 0.000 0.541 351 V N 2.437 122.325 119.914 -0.043 0.000 2.483 351 V HA 0.716 4.836 4.120 0.000 0.000 0.295 351 V C 0.504 176.570 176.094 -0.047 0.000 1.035 351 V CA -0.193 62.089 62.300 -0.030 0.000 0.896 351 V CB 1.537 33.438 31.823 0.129 0.000 0.986 351 V HN 0.926 nan 8.190 nan 0.000 0.447 352 S N 2.461 118.086 115.700 -0.125 0.000 2.806 352 S HA 0.968 5.439 4.470 0.000 0.000 0.306 352 S C -0.493 173.948 174.600 -0.264 0.000 1.167 352 S CA 0.265 58.396 58.200 -0.116 0.000 0.847 352 S CB 2.143 65.283 63.200 -0.100 0.000 1.216 352 S HN 1.364 nan 8.310 nan 0.000 0.532 353 S N 0.075 115.608 115.700 -0.279 0.000 2.714 353 S HA 0.816 5.286 4.470 0.000 0.000 0.280 353 S C -1.618 172.881 174.600 -0.168 0.000 1.200 353 S CA -0.617 57.320 58.200 -0.438 0.000 0.900 353 S CB 0.698 63.275 63.200 -1.039 0.000 1.235 353 S HN 1.748 nan 8.310 nan 0.000 0.512 354 F N -0.552 119.204 119.950 -0.324 0.000 2.719 354 F HA 0.781 5.308 4.527 0.000 0.000 0.309 354 F C -2.047 173.717 175.800 -0.060 0.000 1.138 354 F CA -0.720 57.149 58.000 -0.219 0.000 0.943 354 F CB 1.103 39.896 39.000 -0.345 0.000 1.304 354 F HN 0.703 nan 8.300 nan 0.000 0.445 355 D N 1.747 122.267 120.400 0.199 0.000 2.278 355 D HA 0.364 5.004 4.640 0.000 0.000 0.245 355 D C 0.485 177.033 176.300 0.414 0.000 1.052 355 D CA -0.449 53.633 54.000 0.137 0.000 0.834 355 D CB 2.239 43.106 40.800 0.112 0.000 1.194 355 D HN 0.798 nan 8.370 nan 0.000 0.481 356 R N 2.221 122.873 120.500 0.253 0.000 2.152 356 R HA -0.089 4.251 4.340 0.000 0.000 0.232 356 R C 1.672 178.037 176.300 0.108 0.000 1.117 356 R CA 1.110 57.376 56.100 0.276 0.000 0.981 356 R CB 0.306 30.708 30.300 0.169 0.000 0.870 356 R HN 0.404 nan 8.270 nan 0.000 0.451 357 K N 0.293 120.737 120.400 0.074 0.000 2.217 357 K HA -0.081 4.239 4.320 0.000 0.000 0.202 357 K C 1.607 178.192 176.600 -0.025 0.000 1.051 357 K CA 0.787 57.082 56.287 0.013 0.000 0.952 357 K CB 0.173 32.684 32.500 0.020 0.000 0.736 357 K HN 0.136 nan 8.250 nan 0.000 0.453 358 E N 1.345 121.562 120.200 0.029 0.000 2.274 358 E HA -0.109 4.241 4.350 0.000 0.000 0.194 358 E C 0.225 176.615 176.600 -0.350 0.000 0.996 358 E CA 0.253 56.649 56.400 -0.006 0.000 0.840 358 E CB -0.245 29.604 29.700 0.248 0.000 0.772 358 E HN 0.352 nan 8.360 nan 0.000 0.491 359 E N 3.211 122.946 120.200 -0.775 0.000 3.197 359 E HA -0.092 4.258 4.350 0.000 0.000 0.251 359 E C -1.989 174.148 176.600 -0.772 0.000 0.912 359 E CA -0.781 54.794 56.400 -1.376 0.000 0.960 359 E CB 0.370 29.588 29.700 -0.802 0.000 0.897 359 E HN -0.063 nan 8.360 nan 0.000 0.550 360 P HA 0.217 nan 4.420 nan 0.000 0.274 360 P C -2.582 174.549 177.300 -0.282 0.000 1.237 360 P CA -1.401 61.478 63.100 -0.369 0.000 0.793 360 P CB 0.440 31.989 31.700 -0.252 0.000 0.977 361 P HA 0.043 nan 4.420 nan 0.000 0.270 361 P C -0.399 176.845 177.300 -0.093 0.000 1.227 361 P CA 0.280 63.311 63.100 -0.115 0.000 0.788 361 P CB -0.262 31.392 31.700 -0.076 0.000 0.926 362 N N -2.246 116.415 118.700 -0.066 0.000 2.705 362 N HA -0.073 4.668 4.740 0.000 0.000 0.255 362 N C -0.520 174.970 175.510 -0.032 0.000 1.008 362 N CA 1.106 54.132 53.050 -0.039 0.000 0.742 362 N CB -1.701 36.772 38.487 -0.024 0.000 0.906 362 N HN 0.293 nan 8.380 nan 0.000 0.541 363 V N -4.884 115.003 119.914 -0.045 0.000 3.188 363 V HA 0.806 4.926 4.120 0.000 0.000 0.305 363 V C 0.031 176.126 176.094 0.001 0.000 1.232 363 V CA -0.868 61.424 62.300 -0.012 0.000 1.043 363 V CB 2.203 34.014 31.823 -0.021 0.000 1.068 363 V HN 0.102 nan 8.190 nan 0.000 0.439 364 S N 1.666 117.393 115.700 0.044 0.000 2.465 364 S HA 0.488 4.958 4.470 0.000 0.000 0.279 364 S C 0.496 175.144 174.600 0.079 0.000 1.201 364 S CA 0.102 58.330 58.200 0.046 0.000 1.053 364 S CB 0.299 63.523 63.200 0.040 0.000 0.953 364 S HN 1.144 nan 8.310 nan 0.000 0.488 368 W N 2.784 123.994 121.300 -0.150 0.000 2.353 368 W HA -0.045 4.615 4.660 0.000 0.000 0.319 368 W C 2.084 178.434 176.519 -0.281 0.000 1.207 368 W CA 2.783 60.036 57.345 -0.153 0.000 1.291 368 W CB -0.759 28.628 29.460 -0.121 0.000 1.159 368 W HN 0.156 nan 8.180 nan 0.000 0.478 369 G N -0.347 108.063 108.800 -0.650 0.000 2.476 369 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 369 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 369 G C 1.413 175.656 174.900 -1.095 0.000 1.164 369 G CA 1.879 46.024 45.100 -1.591 0.000 0.768 369 G HN 0.336 nan 8.290 nan 0.000 0.560 370 T N 0.690 114.844 114.554 -0.666 0.000 2.708 370 T HA -0.060 4.290 4.350 0.000 0.000 0.266 370 T C 2.366 176.852 174.700 -0.356 0.000 1.037 370 T CA 1.501 63.374 62.100 -0.379 0.000 1.146 370 T CB -0.171 68.570 68.868 -0.213 0.000 0.865 370 T HN 0.326 nan 8.240 nan 0.000 0.435 371 K N 0.584 120.813 120.400 -0.286 0.000 2.063 371 K HA -0.028 4.292 4.320 0.000 0.000 0.208 371 K C 2.206 178.610 176.600 -0.327 0.000 1.048 371 K CA 1.067 57.270 56.287 -0.140 0.000 0.928 371 K CB -0.226 32.284 32.500 0.017 0.000 0.713 371 K HN 0.228 nan 8.250 nan 0.000 0.442 372 I N 1.114 121.358 120.570 -0.543 0.000 2.226 372 I HA -0.214 3.956 4.170 0.000 0.000 0.245 372 I C 2.468 178.369 176.117 -0.360 0.000 1.100 372 I CA 1.231 62.222 61.300 -0.516 0.000 1.374 372 I CB -1.230 36.233 38.000 -0.896 0.000 1.057 372 I HN 0.125 nan 8.210 nan 0.000 0.413 373 A N -0.187 122.417 122.820 -0.360 0.000 1.933 373 A HA -0.206 4.114 4.320 0.000 0.000 0.218 373 A C 2.537 179.975 177.584 -0.243 0.000 1.175 373 A CA 1.733 53.635 52.037 -0.225 0.000 0.628 373 A CB -0.949 17.961 19.000 -0.150 0.000 0.814 373 A HN 0.504 nan 8.150 nan 0.000 0.444 374 C N -1.200 117.834 119.300 -0.443 0.000 2.486 374 C HA 0.028 4.488 4.460 0.000 0.000 0.279 374 C C 2.574 177.245 174.990 -0.531 0.000 1.302 374 C CA 0.828 59.466 59.018 -0.634 0.000 1.720 374 C CB -1.074 25.810 27.740 -1.427 0.000 2.030 374 C HN 0.687 nan 8.230 nan 0.000 0.490 375 E N 0.934 120.859 120.200 -0.459 0.000 2.118 375 E HA -0.255 4.095 4.350 0.000 0.000 0.195 375 E C 2.181 178.736 176.600 -0.075 0.000 0.992 375 E CA 1.136 57.468 56.400 -0.113 0.000 0.804 375 E CB -0.123 29.569 29.700 -0.013 0.000 0.741 375 E HN 0.569 nan 8.360 nan 0.000 0.458 376 K N -0.087 120.256 120.400 -0.094 0.000 2.155 376 K HA -0.140 4.180 4.320 0.000 0.000 0.203 376 K C 1.809 178.416 176.600 0.012 0.000 1.052 376 K CA 0.898 57.162 56.287 -0.038 0.000 0.948 376 K CB -0.027 32.444 32.500 -0.048 0.000 0.728 376 K HN 0.083 nan 8.250 nan 0.000 0.448 377 F N -0.105 119.766 119.950 -0.132 0.000 2.387 377 F HA 0.186 4.713 4.527 0.000 0.000 0.294 377 F C 1.104 176.865 175.800 -0.064 0.000 1.093 377 F CA 1.384 59.328 58.000 -0.093 0.000 1.420 377 F CB 0.624 39.558 39.000 -0.110 0.000 1.086 377 F HN 0.234 nan 8.300 nan 0.000 0.531 378 G N 0.069 108.771 108.800 -0.164 0.000 2.163 378 G HA2 0.175 4.135 3.960 0.000 0.000 0.213 378 G HA3 0.175 4.135 3.960 0.000 0.000 0.213 378 G C 0.455 175.322 174.900 -0.055 0.000 0.991 378 G CA -0.192 44.798 45.100 -0.183 0.000 0.653 378 G HN 1.233 nan 8.290 nan 0.000 0.518 379 G N -2.144 106.727 108.800 0.119 0.000 2.360 379 G HA2 0.528 4.488 3.960 0.000 0.000 0.276 379 G HA3 0.528 4.488 3.960 0.000 0.000 0.276 379 G C -1.190 173.884 174.900 0.291 0.000 1.256 379 G CA 0.266 45.513 45.100 0.245 0.000 0.890 379 G HN 1.202 nan 8.290 nan 0.000 0.486 380 V N 3.413 123.462 119.914 0.224 0.000 2.348 380 V HA 0.489 4.610 4.120 0.000 0.000 0.270 380 V C -1.426 174.614 176.094 -0.090 0.000 1.037 380 V CA -0.825 61.500 62.300 0.042 0.000 0.872 380 V CB 0.913 32.768 31.823 0.054 0.000 1.002 380 V HN 0.637 nan 8.190 nan 0.000 0.464 381 P HA 0.320 nan 4.420 nan 0.000 0.279 381 P C 0.086 177.188 177.300 -0.329 0.000 1.276 381 P CA -0.405 62.209 63.100 -0.810 0.000 0.801 381 P CB 1.559 32.480 31.700 -1.299 0.000 1.127 382 D N -0.445 119.822 120.400 -0.222 0.000 2.097 382 D HA 0.034 4.674 4.640 0.000 0.000 0.197 382 D C 0.785 177.012 176.300 -0.122 0.000 0.984 382 D CA 1.482 55.438 54.000 -0.074 0.000 0.826 382 D CB 0.155 41.021 40.800 0.110 0.000 0.973 382 D HN 0.333 nan 8.370 nan 0.000 0.460 383 I N 0.773 121.260 120.570 -0.139 0.000 2.569 383 I HA 0.332 4.502 4.170 0.000 0.000 0.296 383 I C -0.506 175.564 176.117 -0.078 0.000 1.028 383 I CA -0.580 60.660 61.300 -0.100 0.000 1.082 383 I CB 2.806 40.758 38.000 -0.080 0.000 1.264 383 I HN -0.279 nan 8.210 nan 0.000 0.429 384 I N 6.377 126.931 120.570 -0.027 0.000 2.468 384 I HA 0.308 4.479 4.170 0.000 0.000 0.285 384 I C -1.168 174.988 176.117 0.065 0.000 1.039 384 I CA -0.683 60.602 61.300 -0.025 0.000 1.074 384 I CB 1.603 39.599 38.000 -0.006 0.000 1.228 384 I HN 0.501 nan 8.210 nan 0.000 0.436 385 Y N 5.414 125.697 120.300 -0.029 0.000 2.662 385 Y HA 0.840 5.390 4.550 0.000 0.000 0.335 385 Y C -1.440 174.268 175.900 -0.321 0.000 1.066 385 Y CA -1.219 56.833 58.100 -0.080 0.000 1.116 385 Y CB 1.463 39.935 38.460 0.020 0.000 1.308 385 Y HN 0.536 nan 8.280 nan 0.000 0.502 386 D N 0.056 120.393 120.400 -0.106 0.000 2.736 386 D HA 0.228 4.869 4.640 0.000 0.000 0.223 386 D C -0.672 175.452 176.300 -0.294 0.000 1.231 386 D CA -0.819 52.899 54.000 -0.469 0.000 0.818 386 D CB 1.890 42.069 40.800 -1.036 0.000 1.587 386 D HN 0.812 nan 8.370 nan 0.000 0.463 387 R N 0.716 121.043 120.500 -0.289 0.000 2.323 387 R HA 0.318 4.659 4.340 0.000 0.000 0.198 387 R C 1.270 177.385 176.300 -0.309 0.000 0.988 387 R CA 0.714 56.573 56.100 -0.402 0.000 1.041 387 R CB -0.312 29.862 30.300 -0.210 0.000 0.926 387 R HN 0.739 nan 8.270 nan 0.000 0.476 388 G N -0.497 108.167 108.800 -0.228 0.000 2.527 388 G HA2 -0.019 3.941 3.960 0.000 0.000 0.227 388 G HA3 -0.019 3.941 3.960 0.000 0.000 0.227 388 G C 0.012 174.873 174.900 -0.065 0.000 1.291 388 G CA -0.705 44.321 45.100 -0.122 0.000 0.904 388 G HN 0.588 nan 8.290 nan 0.000 0.577 389 G N -1.618 107.160 108.800 -0.036 0.000 2.399 389 G HA2 0.580 4.540 3.960 0.000 0.000 0.256 389 G HA3 0.580 4.540 3.960 0.000 0.000 0.256 389 G C -0.920 173.975 174.900 -0.008 0.000 1.236 389 G CA 0.684 45.775 45.100 -0.016 0.000 0.914 389 G HN 1.494 nan 8.290 nan 0.000 0.482 390 E N 0.905 121.104 120.200 -0.002 0.000 2.383 390 E HA 0.437 4.787 4.350 0.000 0.000 0.257 390 E C 1.262 177.862 176.600 0.000 0.000 1.079 390 E CA 1.613 58.011 56.400 -0.002 0.000 0.934 390 E CB -0.173 29.525 29.700 -0.003 0.000 0.978 390 E HN 2.129 nan 8.360 nan 0.000 0.462 391 G N 4.350 113.148 108.800 -0.002 0.000 2.153 391 G HA2 -0.256 3.704 3.960 0.000 0.000 0.252 391 G HA3 -0.256 3.704 3.960 0.000 0.000 0.252 391 G C -0.196 174.704 174.900 -0.000 0.000 0.994 391 G CA 0.464 45.563 45.100 -0.002 0.000 0.698 391 G HN 0.399 nan 8.290 nan 0.000 0.521 392 K N 0.481 120.882 120.400 0.001 0.000 2.507 392 K HA 0.373 4.693 4.320 0.000 0.000 0.252 392 K C -0.047 176.547 176.600 -0.010 0.000 0.943 392 K CA -0.711 55.580 56.287 0.005 0.000 0.808 392 K CB 2.091 34.608 32.500 0.028 0.000 1.142 392 K HN 0.541 nan 8.250 nan 0.000 0.426 393 E N 4.814 125.008 120.200 -0.009 0.000 2.383 393 E HA 0.167 4.517 4.350 0.000 0.000 0.264 393 E C -1.760 174.817 176.600 -0.038 0.000 1.050 393 E CA -1.302 55.088 56.400 -0.017 0.000 0.896 393 E CB 0.626 30.323 29.700 -0.005 0.000 0.982 393 E HN 0.202 nan 8.360 nan 0.000 0.424 397 R N 5.065 125.604 120.500 0.065 0.000 2.360 397 R HA 0.658 4.998 4.340 0.000 0.000 0.318 397 R C -1.023 175.262 176.300 -0.025 0.000 0.950 397 R CA -0.795 55.322 56.100 0.029 0.000 0.837 397 R CB 2.430 32.762 30.300 0.052 0.000 1.165 397 R HN 0.226 nan 8.270 nan 0.000 0.458 398 V N 5.625 125.506 119.914 -0.054 0.000 2.407 398 V HA 0.300 4.420 4.120 0.000 0.000 0.278 398 V C -0.042 176.014 176.094 -0.065 0.000 1.037 398 V CA -0.580 61.664 62.300 -0.093 0.000 0.900 398 V CB 0.964 32.711 31.823 -0.127 0.000 0.983 398 V HN 0.504 nan 8.190 nan 0.000 0.459 399 L N 3.856 125.042 121.223 -0.062 0.000 2.304 399 L HA 1.066 5.406 4.340 0.000 0.000 0.268 399 L C 0.637 177.492 176.870 -0.025 0.000 1.010 399 L CA 0.112 54.927 54.840 -0.041 0.000 0.813 399 L CB 1.785 43.818 42.059 -0.044 0.000 1.315 399 L HN 0.843 nan 8.230 nan 0.000 0.445 400 G N -0.748 108.045 108.800 -0.012 0.000 2.342 400 G HA2 0.282 4.243 3.960 0.000 0.000 0.297 400 G HA3 0.282 4.243 3.960 0.000 0.000 0.297 400 G C -0.314 174.587 174.900 0.003 0.000 1.313 400 G CA -0.756 44.345 45.100 0.002 0.000 0.830 400 G HN 0.342 nan 8.290 nan 0.000 0.506 401 R N -0.392 120.112 120.500 0.008 0.000 2.189 401 R HA 0.177 4.517 4.340 0.000 0.000 0.218 401 R C 0.093 176.390 176.300 -0.005 0.000 1.074 401 R CA 1.756 57.857 56.100 0.002 0.000 0.991 401 R CB -0.011 30.293 30.300 0.006 0.000 0.883 401 R HN 0.733 nan 8.270 nan 0.000 0.457 402 D N -4.257 116.142 120.400 -0.000 0.000 2.671 402 D HA 0.202 4.842 4.640 0.000 0.000 0.273 402 D C -0.066 176.234 176.300 -0.000 0.000 1.264 402 D CA -0.303 53.696 54.000 -0.002 0.000 0.788 402 D CB 0.434 41.236 40.800 0.003 0.000 1.324 402 D HN -0.167 nan 8.370 nan 0.000 0.424 403 A N 0.117 122.935 122.820 -0.003 0.000 1.940 403 A HA -0.092 4.228 4.320 0.000 0.000 0.219 403 A C 1.997 179.584 177.584 0.005 0.000 1.176 403 A CA 1.590 53.621 52.037 -0.009 0.000 0.631 403 A CB -1.071 17.921 19.000 -0.014 0.000 0.814 403 A HN 0.608 nan 8.150 nan 0.000 0.446 404 I N -0.846 119.750 120.570 0.043 0.000 2.252 404 I HA -0.221 3.950 4.170 0.000 0.000 0.245 404 I C 2.551 178.697 176.117 0.048 0.000 1.102 404 I CA 1.319 62.666 61.300 0.078 0.000 1.385 404 I CB -0.483 37.608 38.000 0.152 0.000 1.064 404 I HN 0.383 nan 8.210 nan 0.000 0.414 405 E N 0.819 121.041 120.200 0.037 0.000 2.038 405 E HA -0.203 4.148 4.350 0.000 0.000 0.195 405 E C 2.416 179.028 176.600 0.019 0.000 1.000 405 E CA 1.761 58.180 56.400 0.033 0.000 0.803 405 E CB -0.120 29.596 29.700 0.027 0.000 0.750 405 E HN 0.297 nan 8.360 nan 0.000 0.448 406 V N 0.978 120.891 119.914 -0.003 0.000 2.255 406 V HA -0.262 3.859 4.120 0.000 0.000 0.247 406 V C 2.533 178.596 176.094 -0.051 0.000 1.051 406 V CA 1.543 63.825 62.300 -0.030 0.000 1.018 406 V CB -0.573 31.224 31.823 -0.045 0.000 0.641 406 V HN 0.120 nan 8.190 nan 0.000 0.445 407 V N -0.359 119.519 119.914 -0.060 0.000 2.332 407 V HA -0.255 3.865 4.120 0.000 0.000 0.248 407 V C 2.642 178.701 176.094 -0.058 0.000 1.055 407 V CA 1.829 64.071 62.300 -0.097 0.000 1.038 407 V CB -0.700 31.062 31.823 -0.102 0.000 0.651 407 V HN 0.481 nan 8.190 nan 0.000 0.450 408 K N 0.293 120.688 120.400 -0.008 0.000 2.063 408 K HA -0.182 4.138 4.320 0.000 0.000 0.208 408 K C 2.122 178.747 176.600 0.043 0.000 1.048 408 K CA 1.481 57.782 56.287 0.024 0.000 0.928 408 K CB -0.415 32.114 32.500 0.049 0.000 0.713 408 K HN 0.474 nan 8.250 nan 0.000 0.442 409 K N 0.545 120.974 120.400 0.047 0.000 2.057 409 K HA -0.083 4.237 4.320 0.000 0.000 0.207 409 K C 2.134 178.737 176.600 0.005 0.000 1.049 409 K CA 1.122 57.461 56.287 0.086 0.000 0.931 409 K CB -0.206 32.324 32.500 0.049 0.000 0.714 409 K HN -0.116 nan 8.250 nan 0.000 0.440 410 V N 1.714 121.592 119.914 -0.059 0.000 2.490 410 V HA -0.251 3.869 4.120 0.000 0.000 0.250 410 V C 2.282 178.360 176.094 -0.027 0.000 1.061 410 V CA 1.869 64.119 62.300 -0.083 0.000 1.064 410 V CB -0.434 31.295 31.823 -0.157 0.000 0.670 410 V HN 0.409 nan 8.190 nan 0.000 0.461 411 E N -0.000 120.192 120.200 -0.013 0.000 2.106 411 E HA -0.171 4.179 4.350 0.000 0.000 0.192 411 E C 2.169 178.807 176.600 0.062 0.000 0.984 411 E CA 1.388 57.800 56.400 0.019 0.000 0.806 411 E CB 0.034 29.741 29.700 0.011 0.000 0.750 411 E HN 0.430 nan 8.360 nan 0.000 0.458 412 V N 1.310 121.282 119.914 0.096 0.000 2.307 412 V HA -0.263 3.858 4.120 0.000 0.000 0.245 412 V C 2.366 178.558 176.094 0.163 0.000 1.045 412 V CA 1.644 64.035 62.300 0.153 0.000 1.024 412 V CB -0.388 31.593 31.823 0.263 0.000 0.651 412 V HN 0.356 nan 8.190 nan 0.000 0.449 413 I N -0.124 120.517 120.570 0.119 0.000 2.163 413 I HA -0.307 3.863 4.170 0.000 0.000 0.243 413 I C 2.667 178.830 176.117 0.078 0.000 1.085 413 I CA 1.818 63.151 61.300 0.054 0.000 1.347 413 I CB -0.458 37.476 38.000 -0.109 0.000 1.044 413 I HN 0.352 nan 8.210 nan 0.000 0.408 414 Q N 1.674 121.517 119.800 0.071 0.000 2.096 414 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 414 Q C 2.029 178.115 176.000 0.144 0.000 0.982 414 Q CA 1.854 57.719 55.803 0.102 0.000 0.850 414 Q CB -0.100 28.703 28.738 0.109 0.000 0.901 414 Q HN 0.362 nan 8.270 nan 0.000 0.422 415 K N -0.269 120.197 120.400 0.110 0.000 2.002 415 K HA -0.095 4.225 4.320 0.000 0.000 0.209 415 K C 2.184 178.839 176.600 0.091 0.000 1.048 415 K CA 1.538 57.879 56.287 0.090 0.000 0.930 415 K CB -0.297 32.246 32.500 0.072 0.000 0.714 415 K HN 0.268 nan 8.250 nan 0.000 0.438 416 I N 0.309 120.944 120.570 0.108 0.000 2.194 416 I HA -0.339 3.831 4.170 0.000 0.000 0.246 416 I C 2.428 178.601 176.117 0.093 0.000 1.093 416 I CA 1.452 62.809 61.300 0.096 0.000 1.355 416 I CB -0.314 37.763 38.000 0.129 0.000 1.046 416 I HN 0.184 nan 8.210 nan 0.000 0.413 417 Y N 2.228 122.518 120.300 -0.015 0.000 2.224 417 Y HA -0.232 4.318 4.550 0.000 0.000 0.289 417 Y C 2.298 178.174 175.900 -0.040 0.000 1.146 417 Y CA 1.568 59.642 58.100 -0.044 0.000 1.182 417 Y CB -0.320 38.105 38.460 -0.060 0.000 0.983 417 Y HN 0.215 nan 8.280 nan 0.000 0.524 418 N N -0.395 118.317 118.700 0.021 0.000 2.453 418 N HA -0.114 4.627 4.740 0.000 0.000 0.183 418 N C 1.476 176.918 175.510 -0.114 0.000 1.041 418 N CA 1.555 54.566 53.050 -0.066 0.000 0.900 418 N CB -0.682 37.819 38.487 0.023 0.000 0.961 418 N HN 0.529 nan 8.380 nan 0.000 0.443 419 T N -2.164 112.336 114.554 -0.091 0.000 3.380 419 T HA 0.254 4.604 4.350 0.000 0.000 0.250 419 T C 1.463 176.089 174.700 -0.123 0.000 1.082 419 T CA 0.058 62.109 62.100 -0.081 0.000 0.968 419 T CB -0.277 68.566 68.868 -0.043 0.000 1.027 419 T HN 0.075 nan 8.240 nan 0.000 0.575 420 L N -0.995 120.101 121.223 -0.211 0.000 2.586 420 L HA 0.434 4.774 4.340 0.000 0.000 0.204 420 L C 1.989 178.717 176.870 -0.235 0.000 1.053 420 L CA 0.263 54.962 54.840 -0.235 0.000 0.856 420 L CB -0.976 40.887 42.059 -0.326 0.000 1.192 420 L HN 0.421 nan 8.230 nan 0.000 0.484 421 E N 0.000 120.013 120.200 -0.311 0.000 2.725 421 E HA 0.000 4.350 4.350 0.000 0.000 0.291 421 E CA 0.000 56.266 56.400 -0.224 0.000 0.976 421 E CB 0.000 29.566 29.700 -0.224 0.000 0.812 421 E HN 0.000 nan 8.360 nan 0.000 0.440