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 1tp3_1_A DATA FIRST_RESID 301 DATA SEQUENCE FLGEEDIPRE PRRIVIHRGS TGLGFNIVGG EDGEGIFISF ILAGGPADLS DATA SEQUENCE GELRKGDQIL SVNGVDLRNA SHEQAAIALK NAGQTVTIIA QYKPEEYSRF DATA SEQUENCE EANSRVDSSG RIVTD 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 301 F HA 0.000 nan 4.527 nan 0.000 0.279 301 F C 0.000 175.793 175.800 -0.012 0.000 0.967 301 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 301 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 302 L N 1.207 122.420 121.223 -0.016 0.000 2.291 302 L HA 0.075 4.415 4.340 0.000 0.000 0.214 302 L C 2.501 179.358 176.870 -0.022 0.000 1.120 302 L CA 1.546 56.373 54.840 -0.022 0.000 0.799 302 L CB -0.522 41.520 42.059 -0.028 0.000 0.925 302 L HN 0.615 nan 8.230 nan 0.000 0.446 303 G N -0.839 107.952 108.800 -0.016 0.000 2.920 303 G HA2 -0.099 3.861 3.960 0.000 0.000 0.208 303 G HA3 -0.099 3.861 3.960 0.000 0.000 0.208 303 G C 0.959 175.856 174.900 -0.007 0.000 1.159 303 G CA -0.039 45.053 45.100 -0.013 0.000 0.784 303 G HN 0.358 nan 8.290 nan 0.000 0.535 304 E N 0.145 120.342 120.200 -0.006 0.000 2.789 304 E HA 0.115 4.465 4.350 0.000 0.000 0.208 304 E C -0.357 176.241 176.600 -0.003 0.000 0.988 304 E CA -0.175 56.225 56.400 -0.000 0.000 1.092 304 E CB 0.505 30.207 29.700 0.003 0.000 1.066 304 E HN 0.468 nan 8.360 nan 0.000 0.465 305 E N 1.655 121.848 120.200 -0.011 0.000 2.259 305 E HA 0.096 4.446 4.350 0.000 0.000 0.281 305 E C -0.608 175.983 176.600 -0.015 0.000 1.027 305 E CA -0.445 55.947 56.400 -0.014 0.000 0.838 305 E CB 0.981 30.668 29.700 -0.022 0.000 1.066 305 E HN 0.108 nan 8.360 nan 0.000 0.401 306 D N 2.700 123.097 120.400 -0.006 0.000 2.488 306 D HA 0.014 4.654 4.640 0.000 0.000 0.238 306 D C 0.247 176.530 176.300 -0.028 0.000 1.138 306 D CA 0.460 54.461 54.000 0.001 0.000 0.873 306 D CB 0.821 41.632 40.800 0.017 0.000 1.183 306 D HN 0.301 nan 8.370 nan 0.000 0.458 307 I N 4.006 124.548 120.570 -0.048 0.000 2.517 307 I HA 0.022 4.192 4.170 0.000 0.000 0.285 307 I C -1.845 174.229 176.117 -0.073 0.000 1.106 307 I CA -1.428 59.779 61.300 -0.155 0.000 1.402 307 I CB 0.152 37.900 38.000 -0.421 0.000 1.399 307 I HN 0.045 nan 8.210 nan 0.000 0.535 308 P HA 0.020 nan 4.420 nan 0.000 0.262 308 P C -0.049 177.285 177.300 0.056 0.000 1.182 308 P CA 0.175 63.269 63.100 -0.010 0.000 0.761 308 P CB 0.430 32.111 31.700 -0.032 0.000 0.795 309 R N 0.842 121.400 120.500 0.097 0.000 2.362 309 R HA 0.068 4.408 4.340 0.000 0.000 0.227 309 R C 0.757 177.112 176.300 0.092 0.000 0.905 309 R CA -0.063 56.125 56.100 0.147 0.000 1.067 309 R CB 0.148 30.532 30.300 0.140 0.000 1.078 309 R HN 0.602 nan 8.270 nan 0.000 0.516 310 E N 1.448 121.682 120.200 0.057 0.000 2.374 310 E HA 0.172 4.522 4.350 0.000 0.000 0.260 310 E C -2.394 174.225 176.600 0.031 0.000 1.101 310 E CA -2.171 54.251 56.400 0.038 0.000 0.907 310 E CB 0.557 30.270 29.700 0.022 0.000 1.014 310 E HN -0.219 nan 8.360 nan 0.000 0.427 311 P HA 0.173 nan 4.420 nan 0.000 0.271 311 P C -1.331 175.969 177.300 0.000 0.000 1.216 311 P CA -0.143 62.964 63.100 0.011 0.000 0.771 311 P CB 0.688 32.391 31.700 0.006 0.000 0.864 312 R N 1.386 121.881 120.500 -0.009 0.000 2.750 312 R HA 0.564 4.904 4.340 0.000 0.000 0.281 312 R C -0.163 176.121 176.300 -0.026 0.000 0.972 312 R CA -0.840 55.249 56.100 -0.019 0.000 0.912 312 R CB 1.784 32.067 30.300 -0.029 0.000 1.187 312 R HN 0.325 nan 8.270 nan 0.000 0.464 313 R N 1.977 122.462 120.500 -0.026 0.000 2.312 313 R HA 0.477 4.817 4.340 0.000 0.000 0.311 313 R C -0.964 175.313 176.300 -0.039 0.000 1.004 313 R CA -0.472 55.610 56.100 -0.029 0.000 0.902 313 R CB 0.599 30.887 30.300 -0.020 0.000 1.073 313 R HN 0.517 nan 8.270 nan 0.000 0.457 314 I N 4.277 124.816 120.570 -0.051 0.000 2.478 314 I HA 0.233 4.403 4.170 0.000 0.000 0.287 314 I C -0.843 175.224 176.117 -0.083 0.000 1.042 314 I CA -0.610 60.650 61.300 -0.067 0.000 1.067 314 I CB 2.218 40.169 38.000 -0.082 0.000 1.233 314 I HN 0.228 nan 8.210 nan 0.000 0.431 315 V N 7.097 126.946 119.914 -0.108 0.000 2.384 315 V HA 0.515 4.635 4.120 0.000 0.000 0.287 315 V C -0.085 175.797 176.094 -0.353 0.000 1.020 315 V CA -0.471 61.709 62.300 -0.199 0.000 0.850 315 V CB 1.634 33.360 31.823 -0.163 0.000 0.987 315 V HN 0.483 nan 8.190 nan 0.000 0.436 316 I N 4.734 125.072 120.570 -0.388 0.000 2.410 316 I HA 0.416 4.586 4.170 0.000 0.000 0.286 316 I C -0.680 175.200 176.117 -0.395 0.000 1.009 316 I CA -0.533 60.571 61.300 -0.327 0.000 1.111 316 I CB 1.430 39.362 38.000 -0.113 0.000 1.262 316 I HN 0.596 nan 8.210 nan 0.000 0.443 317 H N 6.984 126.062 119.070 0.014 0.000 2.724 317 H HA 0.269 4.825 4.556 0.000 0.000 0.278 317 H C 0.148 175.483 175.328 0.011 0.000 1.159 317 H CA -0.602 55.452 56.048 0.010 0.000 1.254 317 H CB 0.710 30.475 29.762 0.006 0.000 1.412 317 H HN 0.552 nan 8.280 nan 0.000 0.488 318 R N 1.263 121.813 120.500 0.084 0.000 2.508 318 R HA 0.272 4.612 4.340 0.000 0.000 0.300 318 R C 1.121 177.447 176.300 0.045 0.000 0.970 318 R CA -0.146 55.986 56.100 0.053 0.000 1.102 318 R CB -0.071 30.246 30.300 0.028 0.000 1.246 318 R HN 0.625 nan 8.270 nan 0.000 0.539 319 G N 0.885 109.718 108.800 0.056 0.000 2.611 319 G HA2 -0.342 3.618 3.960 0.000 0.000 0.301 319 G HA3 -0.342 3.618 3.960 0.000 0.000 0.301 319 G C 0.148 175.062 174.900 0.022 0.000 1.233 319 G CA 0.455 45.576 45.100 0.036 0.000 0.993 319 G HN 0.338 nan 8.290 nan 0.000 0.553 320 S N 1.301 117.009 115.700 0.014 0.000 2.484 320 S HA 0.536 5.006 4.470 0.000 0.000 0.242 320 S C 0.508 175.110 174.600 0.003 0.000 1.158 320 S CA 0.666 58.870 58.200 0.006 0.000 1.162 320 S CB 0.287 63.489 63.200 0.004 0.000 0.850 320 S HN 1.266 nan 8.310 nan 0.000 0.477 321 T N -1.454 113.103 114.554 0.004 0.000 2.950 321 T HA 0.724 5.074 4.350 0.000 0.000 0.288 321 T C 0.625 175.320 174.700 -0.009 0.000 1.035 321 T CA -0.707 61.394 62.100 0.001 0.000 1.028 321 T CB 1.338 70.212 68.868 0.009 0.000 1.109 321 T HN 0.181 nan 8.240 nan 0.000 0.514 322 G N 0.722 109.513 108.800 -0.016 0.000 2.414 322 G HA2 0.303 4.263 3.960 0.000 0.000 0.236 322 G HA3 0.303 4.263 3.960 0.000 0.000 0.236 322 G C 0.849 175.731 174.900 -0.030 0.000 1.293 322 G CA -0.646 44.432 45.100 -0.036 0.000 0.869 322 G HN 0.845 nan 8.290 nan 0.000 0.556 323 L N 1.889 123.068 121.223 -0.074 0.000 2.201 323 L HA 0.075 4.415 4.340 0.000 0.000 0.212 323 L C 2.187 179.072 176.870 0.025 0.000 1.105 323 L CA 1.027 55.843 54.840 -0.041 0.000 0.775 323 L CB -0.361 41.611 42.059 -0.146 0.000 0.913 323 L HN 0.941 nan 8.230 nan 0.000 0.440 324 G N 0.461 109.242 108.800 -0.032 0.000 2.248 324 G HA2 -0.289 3.671 3.960 0.000 0.000 0.263 324 G HA3 -0.289 3.671 3.960 0.000 0.000 0.263 324 G C -0.179 174.827 174.900 0.178 0.000 1.082 324 G CA 0.228 45.366 45.100 0.064 0.000 0.863 324 G HN 0.376 nan 8.290 nan 0.000 0.495 325 F N -2.071 117.919 119.950 0.066 0.000 2.713 325 F HA 0.801 5.328 4.527 -0.000 0.000 0.311 325 F C -0.938 174.939 175.800 0.128 0.000 1.141 325 F CA -2.040 56.018 58.000 0.097 0.000 0.939 325 F CB 0.718 39.730 39.000 0.020 0.000 1.325 325 F HN -0.021 nan 8.300 nan 0.000 0.453 326 N N 1.261 120.189 118.700 0.380 0.000 2.362 326 N HA 0.779 5.519 4.740 0.000 0.000 0.299 326 N C -1.232 174.470 175.510 0.321 0.000 1.170 326 N CA -0.556 52.634 53.050 0.233 0.000 0.825 326 N CB 2.327 40.960 38.487 0.243 0.000 1.299 326 N HN 0.862 nan 8.380 nan 0.000 0.502 327 I N -2.135 118.556 120.570 0.201 0.000 2.785 327 I HA 0.836 5.006 4.170 0.000 0.000 0.302 327 I C -0.252 175.996 176.117 0.219 0.000 1.069 327 I CA -1.155 60.259 61.300 0.190 0.000 1.045 327 I CB 1.921 39.952 38.000 0.052 0.000 1.236 327 I HN 0.231 nan 8.210 nan 0.000 0.429 328 V N 0.974 120.987 119.914 0.165 0.000 3.141 328 V HA 1.091 5.211 4.120 0.000 0.000 0.312 328 V C 0.393 176.453 176.094 -0.056 0.000 1.157 328 V CA 0.051 62.391 62.300 0.067 0.000 1.041 328 V CB 0.603 32.308 31.823 -0.198 0.000 1.071 328 V HN 1.784 nan 8.190 nan 0.000 0.441 329 G N 0.292 109.018 108.800 -0.123 0.000 2.508 329 G HA2 0.382 4.342 3.960 0.000 0.000 0.220 329 G HA3 0.382 4.342 3.960 0.000 0.000 0.220 329 G C 0.989 176.035 174.900 0.242 0.000 1.287 329 G CA 0.753 45.881 45.100 0.047 0.000 0.916 329 G HN 2.815 nan 8.290 nan 0.000 0.574 330 G N -1.275 107.658 108.800 0.223 0.000 2.175 330 G HA2 -0.080 3.880 3.960 0.000 0.000 0.244 330 G HA3 -0.080 3.880 3.960 0.000 0.000 0.244 330 G C 0.181 175.174 174.900 0.155 0.000 0.982 330 G CA 1.431 46.634 45.100 0.172 0.000 0.641 330 G HN 1.295 nan 8.290 nan 0.000 0.527 331 E N 0.954 121.255 120.200 0.169 0.000 2.290 331 E HA 0.446 4.796 4.350 0.000 0.000 0.277 331 E C 0.925 177.588 176.600 0.105 0.000 1.035 331 E CA 1.451 57.925 56.400 0.122 0.000 0.873 331 E CB 0.269 30.035 29.700 0.110 0.000 1.029 331 E HN 1.185 nan 8.360 nan 0.000 0.419 332 D N 2.749 123.194 120.400 0.075 0.000 2.708 332 D HA -0.168 4.472 4.640 0.000 0.000 0.236 332 D C 0.948 177.291 176.300 0.072 0.000 1.146 332 D CA 1.235 55.271 54.000 0.061 0.000 0.662 332 D CB -2.269 38.560 40.800 0.049 0.000 1.059 332 D HN 1.108 nan 8.370 nan 0.000 0.428 333 G N -0.758 108.088 108.800 0.078 0.000 2.187 333 G HA2 -0.274 3.686 3.960 0.000 0.000 0.261 333 G HA3 -0.274 3.686 3.960 0.000 0.000 0.261 333 G C 0.873 175.839 174.900 0.109 0.000 1.000 333 G CA 1.511 46.657 45.100 0.076 0.000 0.718 333 G HN 1.522 nan 8.290 nan 0.000 0.519 334 E N -0.195 120.099 120.200 0.156 0.000 2.187 334 E HA 0.239 4.589 4.350 0.000 0.000 0.199 334 E C 1.578 178.381 176.600 0.338 0.000 1.004 334 E CA 2.022 58.570 56.400 0.247 0.000 0.813 334 E CB -0.205 29.686 29.700 0.319 0.000 0.736 334 E HN 2.100 nan 8.360 nan 0.000 0.468 335 G N -0.955 107.974 108.800 0.215 0.000 2.619 335 G HA2 -0.075 3.885 3.960 0.000 0.000 0.686 335 G HA3 -0.075 3.885 3.960 0.000 0.000 0.686 335 G C -0.913 173.960 174.900 -0.046 0.000 1.256 335 G CA -0.375 44.757 45.100 0.053 0.000 0.826 335 G HN 0.123 nan 8.290 nan 0.000 0.619 336 I N 0.738 121.093 120.570 -0.359 0.000 2.362 336 I HA 0.628 4.798 4.170 0.000 0.000 0.289 336 I C -0.345 175.437 176.117 -0.559 0.000 0.994 336 I CA -0.908 60.227 61.300 -0.276 0.000 1.158 336 I CB 0.947 38.850 38.000 -0.161 0.000 1.315 336 I HN 0.379 nan 8.210 nan 0.000 0.451 337 F N 5.595 125.542 119.950 -0.005 0.000 2.532 337 F HA 0.525 5.052 4.527 -0.000 0.000 0.321 337 F C 0.588 176.425 175.800 0.061 0.000 1.089 337 F CA -0.778 57.250 58.000 0.046 0.000 0.926 337 F CB 1.525 40.618 39.000 0.155 0.000 1.168 337 F HN 0.173 nan 8.300 nan 0.000 0.459 338 I N 2.182 122.837 120.570 0.140 0.000 2.471 338 I HA 0.061 4.231 4.170 0.000 0.000 0.286 338 I C 0.855 177.023 176.117 0.085 0.000 1.079 338 I CA 0.284 61.634 61.300 0.084 0.000 1.398 338 I CB 1.066 38.970 38.000 -0.159 0.000 1.403 338 I HN 0.797 nan 8.210 nan 0.000 0.530 339 S N 5.996 121.822 115.700 0.210 0.000 2.506 339 S HA 0.204 4.674 4.470 0.000 0.000 0.219 339 S C 0.007 174.756 174.600 0.249 0.000 1.031 339 S CA -0.230 58.109 58.200 0.233 0.000 0.911 339 S CB 0.364 63.788 63.200 0.374 0.000 0.812 339 S HN 0.557 nan 8.310 nan 0.000 0.497 340 F N 1.074 121.076 119.950 0.087 0.000 2.639 340 F HA 0.547 5.074 4.527 -0.000 0.000 0.326 340 F C -2.257 173.615 175.800 0.120 0.000 1.150 340 F CA -1.084 56.968 58.000 0.086 0.000 1.057 340 F CB 1.030 40.088 39.000 0.096 0.000 1.300 340 F HN -0.036 nan 8.300 nan 0.000 0.486 341 I N 6.993 127.259 120.570 -0.507 0.000 2.406 341 I HA 0.320 4.490 4.170 0.000 0.000 0.290 341 I C -0.863 174.790 176.117 -0.773 0.000 0.999 341 I CA -1.081 59.994 61.300 -0.375 0.000 1.124 341 I CB 1.758 39.626 38.000 -0.220 0.000 1.289 341 I HN 0.533 nan 8.210 nan 0.000 0.441 342 L N 6.305 127.280 121.223 -0.413 0.000 2.367 342 L HA 0.420 4.760 4.340 0.000 0.000 0.275 342 L C 0.620 177.396 176.870 -0.156 0.000 1.129 342 L CA 0.250 54.938 54.840 -0.253 0.000 0.839 342 L CB 0.954 43.063 42.059 0.084 0.000 1.133 342 L HN 0.736 nan 8.230 nan 0.000 0.453 343 A N 4.090 126.834 122.820 -0.127 0.000 2.524 343 A HA 0.467 4.787 4.320 0.000 0.000 0.250 343 A C 1.340 178.909 177.584 -0.024 0.000 1.078 343 A CA 0.424 52.419 52.037 -0.071 0.000 0.761 343 A CB -0.618 18.357 19.000 -0.041 0.000 1.012 343 A HN 1.800 nan 8.150 nan 0.000 0.500 344 G N 1.803 110.589 108.800 -0.023 0.000 2.225 344 G HA2 -0.051 3.909 3.960 0.000 0.000 0.254 344 G HA3 -0.051 3.909 3.960 0.000 0.000 0.254 344 G C 0.982 175.884 174.900 0.004 0.000 0.988 344 G CA 0.505 45.602 45.100 -0.005 0.000 0.625 344 G HN 1.906 nan 8.290 nan 0.000 0.527 345 G N 0.395 109.199 108.800 0.007 0.000 2.651 345 G HA2 0.514 4.474 3.960 0.000 0.000 0.260 345 G HA3 0.514 4.474 3.960 0.000 0.000 0.260 345 G C -0.543 174.371 174.900 0.024 0.000 1.216 345 G CA -0.032 45.081 45.100 0.022 0.000 0.913 345 G HN 0.144 nan 8.290 nan 0.000 0.535 346 P HA -0.054 nan 4.420 nan 0.000 0.217 346 P C 2.067 179.390 177.300 0.038 0.000 1.150 346 P CA 1.941 65.061 63.100 0.034 0.000 0.832 346 P CB 0.145 31.868 31.700 0.038 0.000 0.787 347 A N -0.038 122.831 122.820 0.082 0.000 1.933 347 A HA -0.241 4.079 4.320 0.000 0.000 0.218 347 A C 2.215 179.797 177.584 -0.003 0.000 1.175 347 A CA 2.183 54.268 52.037 0.080 0.000 0.628 347 A CB -1.552 17.601 19.000 0.255 0.000 0.814 347 A HN 0.159 nan 8.150 nan 0.000 0.444 348 D N 0.124 120.518 120.400 -0.009 0.000 2.097 348 D HA -0.106 4.534 4.640 0.000 0.000 0.197 348 D C 1.840 178.120 176.300 -0.034 0.000 0.984 348 D CA 1.161 55.135 54.000 -0.043 0.000 0.826 348 D CB -0.337 40.431 40.800 -0.052 0.000 0.973 348 D HN 0.382 nan 8.370 nan 0.000 0.460 349 L N 0.738 121.951 121.223 -0.017 0.000 2.129 349 L HA -0.190 4.150 4.340 0.000 0.000 0.212 349 L C 2.591 179.452 176.870 -0.015 0.000 1.087 349 L CA 1.449 56.282 54.840 -0.012 0.000 0.757 349 L CB -0.934 41.126 42.059 0.002 0.000 0.896 349 L HN 0.183 nan 8.230 nan 0.000 0.434 350 S N -0.085 115.602 115.700 -0.022 0.000 2.419 350 S HA -0.131 4.339 4.470 0.000 0.000 0.235 350 S C 1.811 176.386 174.600 -0.041 0.000 1.019 350 S CA 1.019 59.200 58.200 -0.032 0.000 0.982 350 S CB -0.475 62.696 63.200 -0.047 0.000 0.789 350 S HN 0.605 nan 8.310 nan 0.000 0.490 351 G N 0.783 109.553 108.800 -0.050 0.000 2.189 351 G HA2 -0.300 3.661 3.960 0.000 0.000 0.267 351 G HA3 -0.300 3.661 3.960 0.000 0.000 0.267 351 G C 0.421 175.277 174.900 -0.073 0.000 0.975 351 G CA 0.637 45.702 45.100 -0.058 0.000 0.644 351 G HN 0.651 nan 8.290 nan 0.000 0.537 352 E N -0.741 119.410 120.200 -0.082 0.000 2.630 352 E HA 0.459 4.809 4.350 0.000 0.000 0.218 352 E C 0.386 176.916 176.600 -0.116 0.000 0.977 352 E CA -0.166 56.180 56.400 -0.091 0.000 1.038 352 E CB 0.689 30.343 29.700 -0.076 0.000 1.051 352 E HN 0.470 nan 8.360 nan 0.000 0.487 353 L N 1.434 122.574 121.223 -0.140 0.000 2.381 353 L HA 0.611 4.951 4.340 0.000 0.000 0.268 353 L C -0.388 176.383 176.870 -0.166 0.000 0.997 353 L CA -1.059 53.673 54.840 -0.180 0.000 0.818 353 L CB 1.897 43.794 42.059 -0.271 0.000 1.310 353 L HN -0.007 nan 8.230 nan 0.000 0.416 354 R N 0.827 121.237 120.500 -0.150 0.000 2.808 354 R HA 0.492 4.832 4.340 0.000 0.000 0.272 354 R C -1.037 175.201 176.300 -0.103 0.000 0.995 354 R CA -1.108 54.916 56.100 -0.127 0.000 0.917 354 R CB 1.696 31.920 30.300 -0.127 0.000 1.217 354 R HN 0.358 nan 8.270 nan 0.000 0.471 355 K N 0.425 120.749 120.400 -0.126 0.000 2.550 355 K HA 0.046 4.366 4.320 0.000 0.000 0.280 355 K C 0.607 177.070 176.600 -0.229 0.000 0.987 355 K CA 2.081 58.232 56.287 -0.226 0.000 1.048 355 K CB 0.019 32.373 32.500 -0.242 0.000 0.879 355 K HN 0.881 nan 8.250 nan 0.000 0.491 356 G N 3.019 111.547 108.800 -0.453 0.000 2.217 356 G HA2 -0.213 3.747 3.960 0.000 0.000 0.246 356 G HA3 -0.213 3.747 3.960 0.000 0.000 0.246 356 G C -0.363 174.604 174.900 0.111 0.000 0.990 356 G CA 0.164 45.149 45.100 -0.191 0.000 0.627 356 G HN 0.730 nan 8.290 nan 0.000 0.522 357 D N 1.131 121.619 120.400 0.147 0.000 2.425 357 D HA 0.333 4.973 4.640 0.000 0.000 0.247 357 D C 0.631 176.977 176.300 0.077 0.000 1.147 357 D CA 0.350 54.431 54.000 0.137 0.000 0.879 357 D CB 0.926 41.733 40.800 0.012 0.000 1.179 357 D HN 0.513 nan 8.370 nan 0.000 0.456 358 Q N 1.902 121.708 119.800 0.010 0.000 2.261 358 Q HA 0.226 4.566 4.340 0.000 0.000 0.252 358 Q C -0.601 175.277 176.000 -0.204 0.000 0.915 358 Q CA -0.749 54.885 55.803 -0.282 0.000 0.915 358 Q CB 0.864 29.413 28.738 -0.315 0.000 1.204 358 Q HN 0.304 nan 8.270 nan 0.000 0.421 359 I N 6.174 126.596 120.570 -0.247 0.000 2.301 359 I HA 0.013 4.183 4.170 0.000 0.000 0.292 359 I C 0.712 176.751 176.117 -0.129 0.000 1.046 359 I CA 0.356 61.571 61.300 -0.142 0.000 1.282 359 I CB 0.618 38.564 38.000 -0.091 0.000 1.409 359 I HN 0.815 nan 8.210 nan 0.000 0.484 360 L N 4.386 125.557 121.223 -0.087 0.000 2.357 360 L HA 0.108 4.448 4.340 0.000 0.000 0.211 360 L C 0.743 177.585 176.870 -0.047 0.000 1.075 360 L CA 0.451 55.250 54.840 -0.068 0.000 0.830 360 L CB -0.033 41.998 42.059 -0.046 0.000 0.996 360 L HN 0.734 nan 8.230 nan 0.000 0.467 361 S N -1.775 113.902 115.700 -0.038 0.000 2.625 361 S HA 0.599 5.069 4.470 0.000 0.000 0.271 361 S C -1.129 173.460 174.600 -0.018 0.000 1.161 361 S CA -0.739 57.445 58.200 -0.026 0.000 0.820 361 S CB 2.696 65.884 63.200 -0.019 0.000 1.137 361 S HN -0.195 nan 8.310 nan 0.000 0.470 362 V N 1.766 121.673 119.914 -0.011 0.000 2.577 362 V HA 0.505 4.625 4.120 0.000 0.000 0.303 362 V C -0.865 175.227 176.094 -0.004 0.000 1.042 362 V CA -0.612 61.686 62.300 -0.003 0.000 0.872 362 V CB 1.156 32.983 31.823 0.006 0.000 0.998 362 V HN 1.016 nan 8.190 nan 0.000 0.423 363 N N 5.004 123.702 118.700 -0.003 0.000 2.702 363 N HA -0.219 4.521 4.740 0.000 0.000 0.261 363 N C 1.147 176.656 175.510 -0.002 0.000 0.965 363 N CA 1.874 54.922 53.050 -0.002 0.000 0.795 363 N CB -1.011 37.476 38.487 0.001 0.000 0.909 363 N HN 1.633 nan 8.380 nan 0.000 0.546 364 G N -3.257 105.540 108.800 -0.005 0.000 2.253 364 G HA2 -0.334 3.626 3.960 0.000 0.000 0.251 364 G HA3 -0.334 3.626 3.960 0.000 0.000 0.251 364 G C 0.069 174.966 174.900 -0.005 0.000 0.998 364 G CA 0.179 45.277 45.100 -0.004 0.000 0.621 364 G HN 0.501 nan 8.290 nan 0.000 0.524 365 V N 2.215 122.126 119.914 -0.006 0.000 2.470 365 V HA 0.413 4.533 4.120 0.000 0.000 0.276 365 V C 0.487 176.574 176.094 -0.011 0.000 1.040 365 V CA -0.165 62.131 62.300 -0.008 0.000 1.008 365 V CB 1.455 33.274 31.823 -0.008 0.000 0.990 365 V HN 0.407 nan 8.190 nan 0.000 0.477 366 D N 4.655 125.049 120.400 -0.010 0.000 2.383 366 D HA 0.168 4.808 4.640 0.000 0.000 0.252 366 D C 0.489 176.779 176.300 -0.018 0.000 1.166 366 D CA 0.159 54.151 54.000 -0.014 0.000 0.879 366 D CB 1.016 41.811 40.800 -0.009 0.000 1.164 366 D HN 0.459 nan 8.370 nan 0.000 0.462 367 L N 3.798 125.004 121.223 -0.028 0.000 2.906 367 L HA 0.243 4.583 4.340 0.000 0.000 0.255 367 L C 2.071 178.914 176.870 -0.044 0.000 1.166 367 L CA -0.291 54.528 54.840 -0.035 0.000 0.977 367 L CB 0.130 42.161 42.059 -0.047 0.000 1.313 367 L HN 0.313 nan 8.230 nan 0.000 0.549 368 R N 0.670 121.147 120.500 -0.038 0.000 2.117 368 R HA -0.113 4.227 4.340 0.000 0.000 0.243 368 R C 1.090 177.382 176.300 -0.014 0.000 1.143 368 R CA 1.297 57.374 56.100 -0.038 0.000 0.968 368 R CB -0.085 30.204 30.300 -0.018 0.000 0.863 368 R HN 0.386 nan 8.270 nan 0.000 0.444 369 N N -0.179 118.519 118.700 -0.002 0.000 2.187 369 N HA 0.139 4.879 4.740 0.000 0.000 0.212 369 N C -0.464 175.056 175.510 0.018 0.000 1.152 369 N CA 0.042 53.102 53.050 0.016 0.000 0.872 369 N CB 0.996 39.493 38.487 0.017 0.000 1.025 369 N HN 0.102 nan 8.380 nan 0.000 0.514 370 A N 1.384 124.208 122.820 0.005 0.000 2.520 370 A HA 0.237 4.557 4.320 0.000 0.000 0.235 370 A C 1.051 178.652 177.584 0.029 0.000 1.065 370 A CA -0.162 51.880 52.037 0.008 0.000 0.764 370 A CB 0.171 19.163 19.000 -0.013 0.000 1.002 370 A HN 0.313 nan 8.150 nan 0.000 0.502 371 S N 0.313 116.034 115.700 0.036 0.000 2.589 371 S HA 0.054 4.524 4.470 0.000 0.000 0.265 371 S C 0.938 175.581 174.600 0.071 0.000 1.342 371 S CA 0.901 59.139 58.200 0.063 0.000 1.005 371 S CB 0.181 63.415 63.200 0.056 0.000 0.909 371 S HN 0.917 nan 8.310 nan 0.000 0.555 372 H N 0.202 119.285 119.070 0.020 0.000 2.326 372 H HA 0.016 4.572 4.556 0.000 0.000 0.301 372 H C 2.095 177.426 175.328 0.006 0.000 1.081 372 H CA 2.083 58.140 56.048 0.014 0.000 1.334 372 H CB -0.095 29.679 29.762 0.019 0.000 1.385 372 H HN 0.839 nan 8.280 nan 0.000 0.504 373 E N -0.360 119.921 120.200 0.134 0.000 2.072 373 E HA -0.174 4.176 4.350 0.000 0.000 0.191 373 E C 1.897 178.500 176.600 0.004 0.000 0.985 373 E CA 0.870 57.312 56.400 0.069 0.000 0.801 373 E CB 0.209 29.953 29.700 0.074 0.000 0.750 373 E HN 0.566 nan 8.360 nan 0.000 0.452 374 Q N -0.440 119.363 119.800 0.005 0.000 2.230 374 Q HA -0.034 4.306 4.340 0.000 0.000 0.202 374 Q C 1.936 177.915 176.000 -0.036 0.000 0.963 374 Q CA 0.943 56.740 55.803 -0.010 0.000 0.866 374 Q CB -0.031 28.707 28.738 0.000 0.000 0.931 374 Q HN 0.258 nan 8.270 nan 0.000 0.452 375 A N 1.056 123.838 122.820 -0.062 0.000 1.898 375 A HA -0.050 4.270 4.320 0.000 0.000 0.216 375 A C 2.310 179.826 177.584 -0.112 0.000 1.181 375 A CA 1.724 53.707 52.037 -0.090 0.000 0.620 375 A CB -0.550 18.374 19.000 -0.126 0.000 0.819 375 A HN 0.342 nan 8.150 nan 0.000 0.442 376 A N -0.016 122.713 122.820 -0.152 0.000 1.898 376 A HA -0.047 4.273 4.320 0.000 0.000 0.216 376 A C 2.112 179.644 177.584 -0.088 0.000 1.181 376 A CA 1.387 53.338 52.037 -0.144 0.000 0.620 376 A CB -0.591 18.322 19.000 -0.145 0.000 0.819 376 A HN 0.483 nan 8.150 nan 0.000 0.442 377 I N -0.157 120.378 120.570 -0.059 0.000 2.151 377 I HA -0.345 3.825 4.170 0.000 0.000 0.243 377 I C 3.003 179.097 176.117 -0.038 0.000 1.080 377 I CA 1.264 62.541 61.300 -0.039 0.000 1.339 377 I CB -0.450 37.536 38.000 -0.023 0.000 1.039 377 I HN 0.390 nan 8.210 nan 0.000 0.409 378 A N 0.737 123.534 122.820 -0.038 0.000 1.940 378 A HA -0.183 4.137 4.320 0.000 0.000 0.219 378 A C 2.288 179.853 177.584 -0.031 0.000 1.176 378 A CA 1.531 53.551 52.037 -0.029 0.000 0.631 378 A CB -0.755 18.230 19.000 -0.025 0.000 0.814 378 A HN 0.393 nan 8.150 nan 0.000 0.446 379 L N -1.048 120.146 121.223 -0.048 0.000 2.044 379 L HA -0.135 4.205 4.340 0.000 0.000 0.205 379 L C 2.542 179.371 176.870 -0.067 0.000 1.075 379 L CA 1.605 56.410 54.840 -0.058 0.000 0.747 379 L CB -0.305 41.696 42.059 -0.097 0.000 0.903 379 L HN 0.300 nan 8.230 nan 0.000 0.435 380 K N -0.321 120.035 120.400 -0.072 0.000 2.211 380 K HA -0.056 4.264 4.320 0.000 0.000 0.203 380 K C 1.300 177.877 176.600 -0.038 0.000 1.050 380 K CA 0.846 57.096 56.287 -0.062 0.000 0.945 380 K CB -0.049 32.416 32.500 -0.058 0.000 0.732 380 K HN 0.283 nan 8.250 nan 0.000 0.451 381 N N 0.314 118.996 118.700 -0.030 0.000 2.270 381 N HA 0.079 4.819 4.740 0.000 0.000 0.198 381 N C 0.979 176.481 175.510 -0.013 0.000 1.117 381 N CA 0.145 53.184 53.050 -0.018 0.000 0.845 381 N CB 0.795 39.272 38.487 -0.016 0.000 0.980 381 N HN 0.119 nan 8.380 nan 0.000 0.486 382 A N 0.803 123.614 122.820 -0.014 0.000 2.067 382 A HA 0.307 4.627 4.320 0.000 0.000 0.219 382 A C 1.258 178.842 177.584 0.001 0.000 1.158 382 A CA 1.232 53.266 52.037 -0.006 0.000 0.661 382 A CB -0.236 18.762 19.000 -0.004 0.000 0.801 382 A HN 0.367 nan 8.150 nan 0.000 0.452 383 G N -2.054 106.746 108.800 0.001 0.000 2.483 383 G HA2 -0.143 3.817 3.960 0.000 0.000 0.521 383 G HA3 -0.143 3.817 3.960 0.000 0.000 0.521 383 G C 0.116 175.027 174.900 0.018 0.000 1.278 383 G CA 0.093 45.198 45.100 0.009 0.000 0.965 383 G HN 0.217 nan 8.290 nan 0.000 0.504 384 Q N -0.829 118.990 119.800 0.031 0.000 2.187 384 Q HA 0.134 4.474 4.340 0.000 0.000 0.199 384 Q C 0.896 176.942 176.000 0.076 0.000 0.957 384 Q CA 1.508 57.339 55.803 0.047 0.000 0.857 384 Q CB 0.217 28.985 28.738 0.049 0.000 0.929 384 Q HN 0.450 nan 8.270 nan 0.000 0.453 385 T N 1.083 115.688 114.554 0.085 0.000 2.772 385 T HA 0.447 4.797 4.350 0.000 0.000 0.288 385 T C -0.982 173.732 174.700 0.022 0.000 0.994 385 T CA -0.344 61.823 62.100 0.112 0.000 0.951 385 T CB 1.583 70.573 68.868 0.203 0.000 0.933 385 T HN -0.198 nan 8.240 nan 0.000 0.447 386 V N 4.085 123.973 119.914 -0.043 0.000 2.444 386 V HA 0.428 4.548 4.120 0.000 0.000 0.294 386 V C 0.097 176.160 176.094 -0.052 0.000 1.022 386 V CA -0.784 61.501 62.300 -0.026 0.000 0.850 386 V CB 2.013 33.833 31.823 -0.006 0.000 0.992 386 V HN 0.904 nan 8.190 nan 0.000 0.426 387 T N 6.732 121.269 114.554 -0.029 0.000 2.801 387 T HA 0.601 4.951 4.350 0.000 0.000 0.306 387 T C -0.148 174.539 174.700 -0.022 0.000 1.020 387 T CA -0.003 62.078 62.100 -0.031 0.000 0.948 387 T CB 0.264 69.122 68.868 -0.017 0.000 0.962 387 T HN 0.360 nan 8.240 nan 0.000 0.465 388 I N 3.862 124.414 120.570 -0.030 0.000 2.437 388 I HA 0.413 4.583 4.170 0.000 0.000 0.298 388 I C -0.330 175.764 176.117 -0.039 0.000 0.984 388 I CA -0.991 60.291 61.300 -0.030 0.000 1.214 388 I CB 1.305 39.282 38.000 -0.039 0.000 1.365 388 I HN 0.308 nan 8.210 nan 0.000 0.469 389 I N 5.204 125.752 120.570 -0.036 0.000 2.362 389 I HA 0.581 4.751 4.170 0.000 0.000 0.289 389 I C 0.248 176.338 176.117 -0.045 0.000 0.994 389 I CA -0.296 60.983 61.300 -0.035 0.000 1.158 389 I CB 1.109 39.094 38.000 -0.025 0.000 1.315 389 I HN 0.606 nan 8.210 nan 0.000 0.451 390 A N 6.156 128.949 122.820 -0.045 0.000 2.430 390 A HA 0.872 5.193 4.320 0.000 0.000 0.300 390 A C -0.882 176.697 177.584 -0.009 0.000 1.124 390 A CA -0.565 51.443 52.037 -0.048 0.000 0.766 390 A CB 2.390 21.345 19.000 -0.076 0.000 1.328 390 A HN 0.656 nan 8.150 nan 0.000 0.424 391 Q N -0.050 119.761 119.800 0.018 0.000 2.281 391 Q HA 0.410 4.750 4.340 0.000 0.000 0.263 391 Q C -2.274 173.812 176.000 0.143 0.000 0.989 391 Q CA -0.583 55.263 55.803 0.071 0.000 0.852 391 Q CB 1.717 30.482 28.738 0.044 0.000 1.337 391 Q HN 0.781 nan 8.270 nan 0.000 0.418 392 Y N 3.835 124.148 120.300 0.021 0.000 2.436 392 Y HA 0.291 4.841 4.550 0.000 0.000 0.336 392 Y C -0.825 175.131 175.900 0.093 0.000 1.049 392 Y CA 0.177 58.304 58.100 0.044 0.000 1.294 392 Y CB 0.741 39.210 38.460 0.015 0.000 1.179 392 Y HN 0.414 nan 8.280 nan 0.000 0.520 393 K N 9.251 129.503 120.400 -0.247 0.000 2.842 393 K HA 0.191 4.511 4.320 0.000 0.000 0.176 393 K C -2.327 174.115 176.600 -0.263 0.000 1.080 393 K CA -1.480 54.733 56.287 -0.123 0.000 0.954 393 K CB 1.298 33.939 32.500 0.236 0.000 1.203 393 K HN 0.470 nan 8.250 nan 0.000 0.611 394 P HA -0.140 nan 4.420 nan 0.000 0.217 394 P C 0.617 177.838 177.300 -0.131 0.000 1.150 394 P CA 1.294 64.154 63.100 -0.401 0.000 0.832 394 P CB 0.646 32.029 31.700 -0.528 0.000 0.787 395 E N 0.481 120.614 120.200 -0.113 0.000 2.072 395 E HA -0.156 4.194 4.350 0.000 0.000 0.191 395 E C 2.126 178.657 176.600 -0.115 0.000 0.985 395 E CA 1.169 57.521 56.400 -0.080 0.000 0.801 395 E CB -0.737 28.927 29.700 -0.060 0.000 0.750 395 E HN 0.305 nan 8.360 nan 0.000 0.452 396 E N -0.338 119.788 120.200 -0.122 0.000 2.058 396 E HA -0.225 4.125 4.350 0.000 0.000 0.194 396 E C 1.801 178.192 176.600 -0.348 0.000 0.997 396 E CA 1.266 57.546 56.400 -0.201 0.000 0.801 396 E CB -0.318 29.325 29.700 -0.094 0.000 0.746 396 E HN 0.345 nan 8.360 nan 0.000 0.450 397 Y N 1.221 121.259 120.300 -0.436 0.000 2.145 397 Y HA -0.251 4.299 4.550 0.000 0.000 0.286 397 Y C 2.349 178.215 175.900 -0.056 0.000 1.145 397 Y CA 1.766 59.666 58.100 -0.333 0.000 1.148 397 Y CB -0.482 37.861 38.460 -0.195 0.000 0.981 397 Y HN 0.096 nan 8.280 nan 0.000 0.507 398 S N 0.892 116.501 115.700 -0.152 0.000 2.507 398 S HA -0.208 4.262 4.470 0.000 0.000 0.235 398 S C 1.906 176.355 174.600 -0.252 0.000 0.988 398 S CA 0.891 59.004 58.200 -0.146 0.000 0.944 398 S CB -0.721 62.467 63.200 -0.019 0.000 0.762 398 S HN 0.728 nan 8.310 nan 0.000 0.526 399 R N -0.504 119.788 120.500 -0.346 0.000 2.275 399 R HA 0.187 4.527 4.340 0.000 0.000 0.199 399 R C 1.110 177.098 176.300 -0.520 0.000 0.989 399 R CA 0.518 56.378 56.100 -0.399 0.000 1.016 399 R CB -0.499 29.542 30.300 -0.432 0.000 0.918 399 R HN 0.436 nan 8.270 nan 0.000 0.473 400 F N 1.262 120.960 119.950 -0.420 0.000 2.270 400 F HA 0.202 4.729 4.527 0.000 0.000 0.295 400 F C 1.007 176.629 175.800 -0.296 0.000 1.087 400 F CA 0.390 58.175 58.000 -0.359 0.000 1.365 400 F CB 0.138 38.858 39.000 -0.466 0.000 1.056 400 F HN 0.065 nan 8.300 nan 0.000 0.506 401 E N 0.881 120.966 120.200 -0.191 0.000 2.197 401 E HA 0.507 4.857 4.350 0.000 0.000 0.281 401 E C -0.378 176.201 176.600 -0.035 0.000 0.995 401 E CA -0.755 55.608 56.400 -0.062 0.000 0.808 401 E CB 1.169 30.880 29.700 0.018 0.000 1.093 401 E HN 0.112 nan 8.360 nan 0.000 0.394 402 A N 4.649 127.465 122.820 -0.007 0.000 2.565 402 A HA -0.015 4.305 4.320 0.000 0.000 0.237 402 A C 0.311 177.897 177.584 0.003 0.000 1.053 402 A CA 0.078 52.109 52.037 -0.009 0.000 0.755 402 A CB -0.027 18.974 19.000 0.003 0.000 0.980 402 A HN 0.960 nan 8.150 nan 0.000 0.506 403 N N -0.582 118.113 118.700 -0.007 0.000 2.721 403 N HA -0.171 4.569 4.740 0.000 0.000 0.249 403 N C -0.030 175.490 175.510 0.016 0.000 1.072 403 N CA 1.450 54.502 53.050 0.003 0.000 0.710 403 N CB -1.519 36.975 38.487 0.011 0.000 0.993 403 N HN 1.207 nan 8.380 nan 0.000 0.547 404 S N -0.596 115.111 115.700 0.012 0.000 2.566 404 S HA 0.867 5.338 4.470 0.000 0.000 0.298 404 S C 0.053 174.665 174.600 0.021 0.000 1.083 404 S CA -0.758 57.464 58.200 0.037 0.000 0.978 404 S CB 3.283 66.528 63.200 0.074 0.000 1.073 404 S HN 0.469 nan 8.310 nan 0.000 0.491 405 R N 0.103 120.624 120.500 0.036 0.000 2.781 405 R HA 0.773 5.114 4.340 0.000 0.000 0.268 405 R C -1.981 174.343 176.300 0.040 0.000 1.047 405 R CA -1.121 54.992 56.100 0.021 0.000 0.925 405 R CB 0.907 31.214 30.300 0.012 0.000 1.246 405 R HN 0.453 nan 8.270 nan 0.000 0.456 406 V N 1.997 121.929 119.914 0.031 0.000 2.487 406 V HA 0.208 4.328 4.120 0.000 0.000 0.298 406 V C -0.536 175.582 176.094 0.040 0.000 1.028 406 V CA -0.756 61.570 62.300 0.044 0.000 0.860 406 V CB 1.391 33.230 31.823 0.026 0.000 0.991 406 V HN 0.905 nan 8.190 nan 0.000 0.427 407 D N 3.133 123.564 120.400 0.051 0.000 2.433 407 D HA 0.097 4.737 4.640 0.000 0.000 0.255 407 D C 1.581 177.907 176.300 0.043 0.000 1.226 407 D CA 0.199 54.224 54.000 0.041 0.000 1.015 407 D CB 1.093 41.916 40.800 0.040 0.000 1.091 407 D HN 0.395 nan 8.370 nan 0.000 0.527 408 S N -0.507 115.213 115.700 0.033 0.000 2.420 408 S HA -0.228 4.242 4.470 0.000 0.000 0.237 408 S C 1.677 176.300 174.600 0.038 0.000 1.023 408 S CA 1.831 60.050 58.200 0.031 0.000 0.991 408 S CB -0.862 62.352 63.200 0.022 0.000 0.792 408 S HN 0.579 nan 8.310 nan 0.000 0.488 409 S N -0.596 115.130 115.700 0.042 0.000 2.558 409 S HA 0.405 4.875 4.470 0.000 0.000 0.217 409 S C 1.581 176.228 174.600 0.077 0.000 0.975 409 S CA 0.709 58.935 58.200 0.044 0.000 0.912 409 S CB -0.466 62.750 63.200 0.027 0.000 0.776 409 S HN 1.528 nan 8.310 nan 0.000 0.526 410 G N 1.236 110.099 108.800 0.105 0.000 2.143 410 G HA2 -0.269 3.691 3.960 0.000 0.000 0.249 410 G HA3 -0.269 3.691 3.960 0.000 0.000 0.249 410 G C 0.077 175.146 174.900 0.282 0.000 0.981 410 G CA -0.092 45.120 45.100 0.187 0.000 0.665 410 G HN 0.593 nan 8.290 nan 0.000 0.528 411 R N -0.446 120.159 120.500 0.175 0.000 2.490 411 R HA 0.538 4.878 4.340 0.000 0.000 0.280 411 R C 0.544 176.930 176.300 0.143 0.000 1.077 411 R CA -0.303 55.894 56.100 0.162 0.000 1.065 411 R CB 0.685 31.031 30.300 0.076 0.000 1.003 411 R HN 0.299 nan 8.270 nan 0.000 0.470 412 I N 2.989 123.652 120.570 0.155 0.000 2.325 412 I HA 0.123 4.293 4.170 0.000 0.000 0.291 412 I C -0.334 175.842 176.117 0.098 0.000 1.019 412 I CA -0.407 60.970 61.300 0.129 0.000 1.302 412 I CB 1.361 39.455 38.000 0.157 0.000 1.401 412 I HN 0.209 nan 8.210 nan 0.000 0.485 413 V N 5.452 125.414 119.914 0.080 0.000 2.483 413 V HA 0.393 4.513 4.120 0.000 0.000 0.295 413 V C 0.139 176.272 176.094 0.065 0.000 1.035 413 V CA -0.457 61.882 62.300 0.064 0.000 0.896 413 V CB 1.767 33.618 31.823 0.047 0.000 0.986 413 V HN 0.689 nan 8.190 nan 0.000 0.447 414 T N 4.094 118.687 114.554 0.064 0.000 2.779 414 T HA 0.401 4.751 4.350 0.000 0.000 0.280 414 T C -0.504 174.222 174.700 0.043 0.000 0.987 414 T CA -0.541 61.594 62.100 0.058 0.000 0.966 414 T CB 0.934 69.846 68.868 0.075 0.000 0.933 414 T HN 0.662 nan 8.240 nan 0.000 0.442 415 D N 0.000 120.419 120.400 0.032 0.000 6.856 415 D HA 0.000 4.640 4.640 0.000 0.000 0.175 415 D CA 0.000 54.015 54.000 0.025 0.000 0.868 415 D CB 0.000 40.811 40.800 0.018 0.000 0.688 415 D HN 0.000 nan 8.370 nan 0.000 0.683