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 1x11_1_A DATA FIRST_RESID 324 DATA SEQUENCE EDLIDGIIFA ANYLGSTQLL SDKTPSKNVR XXQAQEAVSR IKXAQXXXXX DATA SEQUENCE XXXXXXXXXX XXTEVDLFIL TQRIKVLNAD TQETXXDHPL RTISYIADIG DATA SEQUENCE NIVVLXARXX XXXXXXXXXX XXXXXXXDGK RQYKXICHVF ESEDAQLIAQ DATA SEQUENCE SIGQAFSVAY QEFLRANGI 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 324 E HA 0.000 nan 4.350 nan 0.000 0.291 324 E C 0.000 176.555 176.600 -0.075 0.000 1.382 324 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 324 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 325 D N 1.606 121.964 120.400 -0.070 0.000 2.712 325 D HA 0.195 nan 4.640 nan 0.000 0.252 325 D C 0.411 176.653 176.300 -0.096 0.000 1.123 325 D CA -1.261 52.696 54.000 -0.073 0.000 1.109 325 D CB 0.747 41.521 40.800 -0.044 0.000 1.313 325 D HN 0.113 8.696 8.370 -0.057 -0.247 0.629 326 L N -1.911 119.266 121.223 -0.077 0.000 2.291 326 L HA -0.014 nan 4.340 nan 0.000 0.214 326 L C 0.527 177.357 176.870 -0.068 0.000 1.120 326 L CA 2.477 57.266 54.840 -0.085 0.000 0.799 326 L CB 0.020 42.046 42.059 -0.055 0.000 0.925 326 L HN 0.236 8.432 8.230 -0.057 0.000 0.446 327 I N -2.313 118.233 120.570 -0.039 0.000 2.406 327 I HA -0.380 nan 4.170 nan 0.000 0.249 327 I C 1.275 177.389 176.117 -0.005 0.000 1.122 327 I CA 1.740 63.033 61.300 -0.011 0.000 1.431 327 I CB -1.115 36.884 38.000 -0.001 0.000 1.087 327 I HN -0.737 7.575 8.210 -0.038 -0.125 0.424 328 D N -3.583 116.803 120.400 -0.023 0.000 2.149 328 D HA 0.032 nan 4.640 nan 0.000 0.206 328 D C 0.371 176.664 176.300 -0.012 0.000 0.967 328 D CA 1.516 55.519 54.000 0.005 0.000 0.848 328 D CB 2.164 42.960 40.800 -0.007 0.000 0.998 328 D HN 0.016 8.583 8.370 -0.042 -0.221 0.474 329 G N -2.333 106.351 108.800 -0.193 0.000 2.764 329 G HA2 -0.201 nan 3.960 nan 0.000 0.678 329 G HA3 -0.201 nan 3.960 nan 0.000 0.678 329 G C -2.333 172.245 174.900 -0.536 0.000 1.341 329 G CA -0.351 44.382 45.100 -0.613 0.000 0.836 329 G HN -0.357 7.721 8.290 -0.161 0.115 0.632 330 I N -2.043 118.160 120.570 -0.611 0.000 2.892 330 I HA 0.624 nan 4.170 nan 0.000 0.306 330 I C -1.601 174.217 176.117 -0.499 0.000 1.078 330 I CA -2.285 58.743 61.300 -0.453 0.000 1.032 330 I CB 3.593 41.367 38.000 -0.378 0.000 1.229 330 I HN 0.172 7.958 8.210 -0.707 0.000 0.435 331 I N -4.440 115.838 120.570 -0.485 0.000 2.957 331 I HA 0.879 nan 4.170 nan 0.000 0.310 331 I C -1.856 173.867 176.117 -0.657 0.000 1.063 331 I CA -2.435 58.650 61.300 -0.358 0.000 1.033 331 I CB 3.492 41.422 38.000 -0.115 0.000 1.230 331 I HN 0.112 8.027 8.210 -0.491 0.000 0.447 332 F N -0.472 119.436 119.950 -0.069 0.000 2.641 332 F HA 0.341 nan 4.527 nan 0.000 0.308 332 F C -1.765 174.006 175.800 -0.049 0.000 1.105 332 F CA -0.874 57.088 58.000 -0.063 0.000 0.964 332 F CB 4.463 43.411 39.000 -0.086 0.000 1.294 332 F HN -0.080 8.240 8.300 0.034 0.000 0.442 333 A N 0.746 123.668 122.820 0.170 0.000 2.328 333 A HA 0.758 nan 4.320 nan 0.000 0.284 333 A C -2.121 175.521 177.584 0.096 0.000 1.160 333 A CA -0.831 51.267 52.037 0.101 0.000 0.818 333 A CB 0.571 19.619 19.000 0.079 0.000 1.087 333 A HN 0.870 9.143 8.150 0.204 0.000 0.504 334 A N 2.560 125.435 122.820 0.092 0.000 2.566 334 A HA 0.739 nan 4.320 nan 0.000 0.292 334 A C -2.716 174.983 177.584 0.192 0.000 1.112 334 A CA -0.980 51.133 52.037 0.127 0.000 0.707 334 A CB 3.719 22.763 19.000 0.073 0.000 1.302 334 A HN 1.079 9.282 8.150 0.089 0.000 0.409 335 N N -1.196 117.648 118.700 0.239 0.000 2.443 335 N HA 0.687 nan 4.740 nan 0.000 0.269 335 N C -1.823 173.888 175.510 0.335 0.000 0.985 335 N CA -1.103 52.084 53.050 0.228 0.000 0.921 335 N CB 3.151 41.717 38.487 0.133 0.000 1.195 335 N HN 0.404 8.928 8.380 0.240 0.000 0.492 336 Y N 5.908 126.332 120.300 0.208 0.000 2.496 336 Y HA -0.025 nan 4.550 nan 0.000 0.334 336 Y C -1.362 174.525 175.900 -0.022 0.000 1.080 336 Y CA -0.334 57.826 58.100 0.099 0.000 1.355 336 Y CB 0.191 38.724 38.460 0.122 0.000 1.193 336 Y HN 0.828 9.363 8.280 0.424 0.000 0.523 337 L N 7.121 128.100 121.223 -0.407 0.000 2.189 337 L HA 0.163 nan 4.340 nan 0.000 0.199 337 L C 0.416 176.861 176.870 -0.708 0.000 1.074 337 L CA 0.798 55.384 54.840 -0.424 0.000 0.783 337 L CB 0.944 42.877 42.059 -0.211 0.000 0.955 337 L HN 0.382 8.447 8.230 -0.274 0.000 0.460 338 G N -4.689 103.596 108.800 -0.858 0.000 2.358 338 G HA2 -0.009 nan 3.960 nan 0.000 0.303 338 G HA3 -0.009 nan 3.960 nan 0.000 0.303 338 G C -2.395 172.438 174.900 -0.112 0.000 1.537 338 G CA -0.021 44.715 45.100 -0.608 0.000 0.928 338 G HN -0.771 7.114 8.290 -0.674 0.000 0.656 339 S N 0.135 115.901 115.700 0.109 0.000 2.687 339 S HA 0.770 nan 4.470 nan 0.000 0.283 339 S C -0.874 173.725 174.600 -0.001 0.000 1.170 339 S CA -0.810 57.454 58.200 0.106 0.000 1.008 339 S CB 1.986 65.326 63.200 0.234 0.000 1.026 339 S HN -0.103 8.291 8.310 0.140 0.000 0.541 340 T N 1.106 115.627 114.554 -0.056 0.000 2.778 340 T HA 0.384 nan 4.350 nan 0.000 0.293 340 T C -2.192 172.469 174.700 -0.065 0.000 1.144 340 T CA -0.557 61.515 62.100 -0.047 0.000 1.010 340 T CB 2.375 71.217 68.868 -0.043 0.000 1.325 340 T HN 0.547 8.612 8.240 -0.114 0.106 0.515 341 Q N 1.220 120.994 119.800 -0.043 0.000 2.377 341 Q HA 0.506 nan 4.340 nan 0.000 0.279 341 Q C -2.503 173.481 176.000 -0.027 0.000 1.049 341 Q CA -0.506 55.273 55.803 -0.040 0.000 0.825 341 Q CB 2.951 31.674 28.738 -0.023 0.000 1.401 341 Q HN 0.406 8.657 8.270 -0.031 0.000 0.404 342 L N -4.720 116.489 121.223 -0.025 0.000 2.654 342 L HA 0.451 nan 4.340 nan 0.000 0.257 342 L C -1.940 174.929 176.870 -0.002 0.000 1.093 342 L CA -1.179 53.652 54.840 -0.015 0.000 0.903 342 L CB 2.396 44.440 42.059 -0.025 0.000 1.520 342 L HN 0.101 8.313 8.230 -0.031 0.000 0.402 343 L N -1.232 120.000 121.223 0.014 0.000 2.331 343 L HA 0.543 nan 4.340 nan 0.000 0.275 343 L C -0.604 176.259 176.870 -0.011 0.000 1.022 343 L CA -0.580 54.291 54.840 0.053 0.000 0.812 343 L CB 1.753 43.892 42.059 0.134 0.000 1.257 343 L HN -0.265 7.971 8.230 0.010 0.000 0.435 344 S N 1.417 117.063 115.700 -0.091 0.000 2.607 344 S HA 0.210 nan 4.470 nan 0.000 0.273 344 S C -1.931 172.348 174.600 -0.535 0.000 1.148 344 S CA -1.098 56.971 58.200 -0.220 0.000 0.833 344 S CB 2.199 65.279 63.200 -0.200 0.000 1.130 344 S HN 0.001 8.147 8.310 -0.077 0.118 0.470 345 D N 1.437 121.539 120.400 -0.496 0.000 2.440 345 D HA 0.137 nan 4.640 nan 0.000 0.269 345 D C -0.318 175.659 176.300 -0.538 0.000 1.249 345 D CA -0.597 52.990 54.000 -0.688 0.000 1.055 345 D CB 0.571 41.177 40.800 -0.324 0.000 1.104 345 D HN 0.054 8.233 8.370 -0.318 0.000 0.561 346 K N -0.638 119.527 120.400 -0.391 0.000 1.987 346 K HA -0.199 nan 4.320 nan 0.000 0.216 346 K C 0.175 176.663 176.600 -0.187 0.000 1.051 346 K CA 2.273 58.426 56.287 -0.224 0.000 0.942 346 K CB 0.115 32.544 32.500 -0.119 0.000 0.722 346 K HN 0.376 8.411 8.250 -0.359 0.000 0.444 347 T N -1.452 113.004 114.554 -0.163 0.000 3.198 347 T HA 0.431 nan 4.350 nan 0.000 0.352 347 T C -2.673 171.943 174.700 -0.140 0.000 1.197 347 T CA -2.316 59.697 62.100 -0.146 0.000 1.427 347 T CB 0.204 69.003 68.868 -0.115 0.000 0.983 347 T HN -0.125 8.024 8.240 -0.153 0.000 0.560 348 P HA 0.216 nan 4.420 nan 0.000 0.273 348 P C -0.841 176.376 177.300 -0.138 0.000 1.250 348 P CA -0.752 62.257 63.100 -0.152 0.000 0.793 348 P CB 0.942 32.533 31.700 -0.182 0.000 1.011 349 S N -1.808 113.824 115.700 -0.113 0.000 2.600 349 S HA -0.015 nan 4.470 nan 0.000 0.265 349 S C 1.491 176.022 174.600 -0.115 0.000 1.325 349 S CA -0.460 57.685 58.200 -0.092 0.000 1.002 349 S CB 1.784 64.946 63.200 -0.064 0.000 0.921 349 S HN -0.143 8.104 8.310 -0.104 0.000 0.554 350 K N 1.798 122.155 120.400 -0.073 0.000 2.152 350 K HA -0.304 nan 4.320 nan 0.000 0.206 350 K C 1.113 177.677 176.600 -0.059 0.000 1.048 350 K CA 2.631 58.890 56.287 -0.047 0.000 0.933 350 K CB -0.463 32.050 32.500 0.022 0.000 0.721 350 K HN 0.697 8.918 8.250 -0.048 0.000 0.447 351 N N -2.934 115.736 118.700 -0.051 0.000 2.106 351 N HA -0.139 nan 4.740 nan 0.000 0.188 351 N C 1.463 176.931 175.510 -0.071 0.000 1.029 351 N CA 2.353 55.378 53.050 -0.041 0.000 0.848 351 N CB -0.062 38.407 38.487 -0.031 0.000 1.007 351 N HN -0.659 7.670 8.380 -0.047 0.023 0.423 352 V N -0.876 118.979 119.914 -0.099 0.000 2.515 352 V HA -0.209 nan 4.120 nan 0.000 0.250 352 V C 1.184 177.167 176.094 -0.184 0.000 1.058 352 V CA 2.256 64.486 62.300 -0.117 0.000 1.064 352 V CB -0.404 31.349 31.823 -0.117 0.000 0.675 352 V HN -0.630 7.504 8.190 -0.095 0.000 0.461 357 A N 0.827 123.665 122.820 0.030 0.000 1.902 357 A HA -0.315 nan 4.320 nan 0.000 0.217 357 A C 1.359 178.978 177.584 0.058 0.000 1.181 357 A CA 3.297 55.396 52.037 0.103 0.000 0.623 357 A CB -0.202 18.940 19.000 0.237 0.000 0.818 357 A HN 0.120 8.273 8.150 0.005 0.000 0.443 358 Q N -1.172 118.653 119.800 0.042 0.000 2.096 358 Q HA -0.443 nan 4.340 nan 0.000 0.204 358 Q C 2.151 178.157 176.000 0.010 0.000 0.982 358 Q CA 3.827 59.645 55.803 0.024 0.000 0.850 358 Q CB -0.728 28.020 28.738 0.017 0.000 0.901 358 Q HN 0.336 8.632 8.270 0.042 0.000 0.422 359 E N -0.496 119.704 120.200 0.001 0.000 2.110 359 E HA -0.327 nan 4.350 nan 0.000 0.193 359 E C 1.646 178.241 176.600 -0.008 0.000 0.988 359 E CA 2.602 58.998 56.400 -0.007 0.000 0.804 359 E CB -0.354 29.337 29.700 -0.015 0.000 0.745 359 E HN -0.050 8.238 8.360 -0.001 0.071 0.458 360 A N -0.364 122.454 122.820 -0.003 0.000 1.858 360 A HA -0.275 nan 4.320 nan 0.000 0.216 360 A C 2.266 179.844 177.584 -0.011 0.000 1.190 360 A CA 3.275 55.307 52.037 -0.008 0.000 0.617 360 A CB -0.787 18.215 19.000 0.004 0.000 0.827 360 A HN -0.368 7.674 8.150 0.004 0.111 0.443 361 V N -0.874 119.040 119.914 0.001 0.000 2.255 361 V HA -0.538 nan 4.120 nan 0.000 0.247 361 V C 1.952 178.039 176.094 -0.012 0.000 1.051 361 V CA 4.356 66.654 62.300 -0.004 0.000 1.018 361 V CB -1.340 30.488 31.823 0.008 0.000 0.641 361 V HN -0.024 8.173 8.190 0.012 0.000 0.445 362 S N 0.081 115.776 115.700 -0.008 0.000 2.368 362 S HA -0.386 nan 4.470 nan 0.000 0.226 362 S C 1.645 176.235 174.600 -0.017 0.000 1.044 362 S CA 3.492 61.685 58.200 -0.011 0.000 1.062 362 S CB -0.073 63.122 63.200 -0.008 0.000 0.931 362 S HN -0.082 8.226 8.310 -0.003 0.000 0.440 363 R N -1.162 119.326 120.500 -0.019 0.000 2.105 363 R HA -0.217 nan 4.340 nan 0.000 0.239 363 R C 1.967 178.248 176.300 -0.032 0.000 1.135 363 R CA 2.296 58.382 56.100 -0.023 0.000 0.967 363 R CB 0.116 30.401 30.300 -0.024 0.000 0.861 363 R HN -0.407 7.853 8.270 -0.017 0.000 0.442 364 I N -1.382 119.166 120.570 -0.038 0.000 2.163 364 I HA -0.260 nan 4.170 nan 0.000 0.240 364 I C 0.695 176.783 176.117 -0.048 0.000 1.081 364 I CA 1.031 62.298 61.300 -0.055 0.000 1.353 364 I CB -0.461 37.497 38.000 -0.069 0.000 1.054 364 I HN -0.278 7.804 8.210 -0.033 0.108 0.407 387 E N 5.275 125.548 120.200 0.121 0.000 2.259 387 E HA 0.608 nan 4.350 nan 0.000 0.281 387 E C -0.837 175.834 176.600 0.119 0.000 1.037 387 E CA 0.039 56.508 56.400 0.115 0.000 0.854 387 E CB 0.814 30.561 29.700 0.078 0.000 1.051 387 E HN 0.093 8.511 8.360 0.095 0.000 0.409 388 V N -1.080 118.915 119.914 0.134 0.000 3.160 388 V HA 0.676 nan 4.120 nan 0.000 0.310 388 V C -1.877 174.258 176.094 0.068 0.000 1.181 388 V CA -2.815 59.547 62.300 0.103 0.000 1.047 388 V CB 3.752 35.655 31.823 0.134 0.000 1.068 388 V HN 0.964 9.138 8.190 0.150 0.107 0.441 389 D N 0.988 121.412 120.400 0.040 0.000 2.381 389 D HA 0.690 nan 4.640 nan 0.000 0.235 389 D C -0.837 175.475 176.300 0.020 0.000 1.068 389 D CA -0.495 53.526 54.000 0.035 0.000 0.832 389 D CB 2.163 42.985 40.800 0.037 0.000 1.101 389 D HN 0.012 8.292 8.370 0.033 0.109 0.515 390 L N 2.507 123.728 121.223 -0.003 0.000 2.331 390 L HA 0.437 nan 4.340 nan 0.000 0.278 390 L C -1.406 175.506 176.870 0.069 0.000 1.106 390 L CA -0.190 54.623 54.840 -0.044 0.000 0.824 390 L CB 1.068 43.031 42.059 -0.161 0.000 1.142 390 L HN 0.786 9.029 8.230 0.022 0.000 0.443 391 F N 6.594 126.502 119.950 -0.070 0.000 2.347 391 F HA 0.495 nan 4.527 nan 0.000 0.366 391 F C -1.961 173.819 175.800 -0.034 0.000 1.107 391 F CA -1.820 56.148 58.000 -0.053 0.000 1.058 391 F CB 2.032 40.998 39.000 -0.058 0.000 1.236 391 F HN 0.855 9.145 8.300 0.155 0.103 0.456 392 I N 8.275 128.641 120.570 -0.340 0.000 2.392 392 I HA 0.736 nan 4.170 nan 0.000 0.295 392 I C -2.357 173.535 176.117 -0.374 0.000 0.985 392 I CA -0.676 60.485 61.300 -0.231 0.000 1.221 392 I CB 1.681 39.610 38.000 -0.117 0.000 1.366 392 I HN 0.429 8.384 8.210 -0.424 0.000 0.467 393 L N 6.267 127.387 121.223 -0.172 0.000 2.409 393 L HA 0.630 nan 4.340 nan 0.000 0.255 393 L C -0.560 176.297 176.870 -0.022 0.000 1.027 393 L CA -1.511 53.261 54.840 -0.114 0.000 0.834 393 L CB 4.219 46.289 42.059 0.020 0.000 1.426 393 L HN 0.103 8.290 8.230 -0.071 0.000 0.411 394 T N -2.986 111.568 114.554 0.001 0.000 3.163 394 T HA -0.069 nan 4.350 nan 0.000 0.260 394 T C -0.089 174.660 174.700 0.082 0.000 1.156 394 T CA 2.152 64.277 62.100 0.040 0.000 1.072 394 T CB -0.452 68.440 68.868 0.040 0.000 0.937 394 T HN 0.320 8.554 8.240 -0.011 0.000 0.528 395 Q N -4.741 115.112 119.800 0.088 0.000 1.988 395 Q HA 0.064 nan 4.340 nan 0.000 0.202 395 Q C -1.581 174.494 176.000 0.125 0.000 0.760 395 Q CA -0.427 55.441 55.803 0.109 0.000 0.940 395 Q CB 1.664 30.461 28.738 0.098 0.000 1.214 395 Q HN 0.067 8.289 8.270 0.077 0.095 0.432 396 R N -1.281 119.302 120.500 0.140 0.000 2.680 396 R HA 0.602 nan 4.340 nan 0.000 0.269 396 R C -2.584 173.825 176.300 0.181 0.000 1.026 396 R CA -0.274 55.926 56.100 0.167 0.000 0.889 396 R CB 4.506 34.915 30.300 0.181 0.000 1.241 396 R HN -0.912 7.325 8.270 0.121 0.106 0.463 397 I N 1.725 122.404 120.570 0.181 0.000 2.448 397 I HA 0.415 nan 4.170 nan 0.000 0.281 397 I C -1.597 174.602 176.117 0.137 0.000 1.027 397 I CA -1.746 59.654 61.300 0.165 0.000 1.111 397 I CB 0.999 39.099 38.000 0.167 0.000 1.236 397 I HN 0.739 9.058 8.210 0.181 0.000 0.452 398 K N 7.710 128.199 120.400 0.149 0.000 2.203 398 K HA 0.508 nan 4.320 nan 0.000 0.251 398 K C -2.089 174.511 176.600 0.000 0.000 0.944 398 K CA -1.527 54.775 56.287 0.025 0.000 0.829 398 K CB 3.156 35.635 32.500 -0.034 0.000 1.125 398 K HN 0.697 8.999 8.250 0.263 0.106 0.430 399 V N 2.594 122.461 119.914 -0.077 0.000 2.334 399 V HA 0.526 nan 4.120 nan 0.000 0.281 399 V C -0.727 175.327 176.094 -0.067 0.000 1.016 399 V CA -1.052 61.202 62.300 -0.076 0.000 0.832 399 V CB -0.033 31.737 31.823 -0.088 0.000 0.999 399 V HN 0.330 8.445 8.190 -0.125 0.000 0.439 400 L N 7.287 128.490 121.223 -0.033 0.000 2.334 400 L HA 0.338 nan 4.340 nan 0.000 0.275 400 L C -0.585 176.283 176.870 -0.002 0.000 1.036 400 L CA -1.492 53.329 54.840 -0.032 0.000 0.807 400 L CB 2.175 44.215 42.059 -0.031 0.000 1.231 400 L HN 0.663 8.884 8.230 -0.014 0.000 0.438 401 N N 2.754 121.451 118.700 -0.004 0.000 2.421 401 N HA -0.053 nan 4.740 nan 0.000 0.260 401 N C 0.564 176.086 175.510 0.020 0.000 1.173 401 N CA -0.458 52.604 53.050 0.020 0.000 0.960 401 N CB 0.433 38.929 38.487 0.015 0.000 1.273 401 N HN -0.121 8.247 8.380 -0.020 0.000 0.497 402 A N 7.011 129.851 122.820 0.033 0.000 1.944 402 A HA -0.399 nan 4.320 nan 0.000 0.222 402 A C 1.143 178.739 177.584 0.020 0.000 1.237 402 A CA 2.878 54.933 52.037 0.029 0.000 0.668 402 A CB -0.765 18.261 19.000 0.043 0.000 0.830 402 A HN 0.174 8.352 8.150 0.048 0.000 0.471 403 D N -3.118 117.296 120.400 0.023 0.000 2.149 403 D HA -0.111 nan 4.640 nan 0.000 0.201 403 D C 1.487 177.792 176.300 0.009 0.000 0.972 403 D CA 1.693 55.703 54.000 0.017 0.000 0.835 403 D CB 0.664 41.477 40.800 0.021 0.000 0.966 403 D HN 0.128 8.613 8.370 0.031 -0.096 0.476 404 T N -5.548 109.010 114.554 0.007 0.000 3.040 404 T HA 0.240 nan 4.350 nan 0.000 0.266 404 T C 0.814 175.507 174.700 -0.012 0.000 1.005 404 T CA -0.706 61.393 62.100 -0.002 0.000 0.906 404 T CB 0.770 69.638 68.868 -0.000 0.000 1.082 404 T HN -0.336 7.957 8.240 0.011 -0.046 0.531 405 Q N -1.897 117.895 119.800 -0.013 0.000 2.377 405 Q HA -0.438 nan 4.340 nan 0.000 0.234 405 Q C -0.941 175.032 176.000 -0.045 0.000 0.847 405 Q CA 1.742 57.528 55.803 -0.028 0.000 1.280 405 Q CB -2.127 26.592 28.738 -0.032 0.000 1.717 405 Q HN 0.516 8.720 8.270 -0.004 0.064 0.579 406 E N -0.786 119.392 120.200 -0.036 0.000 2.289 406 E HA 0.079 nan 4.350 nan 0.000 0.278 406 E C 0.198 176.765 176.600 -0.056 0.000 1.032 406 E CA -0.059 56.314 56.400 -0.045 0.000 0.854 406 E CB 0.985 30.667 29.700 -0.030 0.000 1.046 406 E HN -0.803 7.459 8.360 -0.023 0.084 0.409 411 H N 3.556 122.646 119.070 0.034 0.000 2.481 411 H HA 0.379 nan 4.556 nan 0.000 0.333 411 H C -2.193 173.181 175.328 0.077 0.000 1.066 411 H CA -2.543 53.542 56.048 0.062 0.000 1.209 411 H CB 1.955 31.771 29.762 0.090 0.000 1.445 411 H HN 0.380 8.521 8.280 -0.051 0.109 0.488 412 P HA -0.107 nan 4.420 nan 0.000 0.267 412 P C 0.160 177.549 177.300 0.148 0.000 1.205 412 P CA 0.107 63.288 63.100 0.135 0.000 0.765 412 P CB 0.532 32.293 31.700 0.102 0.000 0.828 413 L N 3.816 125.129 121.223 0.149 0.000 2.197 413 L HA -0.368 nan 4.340 nan 0.000 0.215 413 L C 1.548 178.491 176.870 0.121 0.000 1.095 413 L CA 3.293 58.240 54.840 0.179 0.000 0.764 413 L CB -0.256 41.919 42.059 0.194 0.000 0.897 413 L HN 0.098 8.303 8.230 0.139 0.108 0.436 414 R N -4.335 116.202 120.500 0.062 0.000 2.235 414 R HA -0.176 nan 4.340 nan 0.000 0.213 414 R C 1.099 177.382 176.300 -0.030 0.000 1.059 414 R CA 1.979 58.068 56.100 -0.018 0.000 0.997 414 R CB -0.725 29.561 30.300 -0.022 0.000 0.884 414 R HN 0.096 8.375 8.270 0.078 0.038 0.462 415 T N -4.967 109.602 114.554 0.024 0.000 3.067 415 T HA 0.040 nan 4.350 nan 0.000 0.261 415 T C -0.170 174.527 174.700 -0.005 0.000 1.110 415 T CA 1.101 63.212 62.100 0.019 0.000 1.113 415 T CB 0.313 69.221 68.868 0.066 0.000 0.917 415 T HN 0.084 8.204 8.240 0.065 0.159 0.499 416 I N 3.369 123.949 120.570 0.017 0.000 2.371 416 I HA 0.099 nan 4.170 nan 0.000 0.290 416 I C 0.278 176.343 176.117 -0.087 0.000 1.028 416 I CA -1.184 60.134 61.300 0.030 0.000 1.345 416 I CB -0.788 37.327 38.000 0.191 0.000 1.407 416 I HN -0.673 7.528 8.210 0.050 0.039 0.501 417 S N 5.482 121.146 115.700 -0.061 0.000 2.475 417 S HA -0.106 nan 4.470 nan 0.000 0.224 417 S C -1.262 173.315 174.600 -0.038 0.000 1.042 417 S CA 0.772 58.899 58.200 -0.122 0.000 0.935 417 S CB 0.794 63.945 63.200 -0.083 0.000 0.801 417 S HN 0.381 8.689 8.310 -0.003 0.000 0.509 418 Y N -1.026 119.241 120.300 -0.054 0.000 2.597 418 Y HA 0.109 nan 4.550 nan 0.000 0.340 418 Y C -3.088 172.910 175.900 0.163 0.000 1.097 418 Y CA -0.694 57.432 58.100 0.043 0.000 1.037 418 Y CB 2.559 41.015 38.460 -0.005 0.000 1.305 418 Y HN -0.691 7.691 8.280 0.171 0.000 0.463 419 I N 3.660 124.023 120.570 -0.346 0.000 2.802 419 I HA 0.378 nan 4.170 nan 0.000 0.298 419 I C -2.810 172.916 176.117 -0.652 0.000 1.176 419 I CA -1.921 59.220 61.300 -0.264 0.000 1.025 419 I CB 4.286 42.237 38.000 -0.083 0.000 1.243 419 I HN 0.030 7.801 8.210 -0.731 0.000 0.424 420 A N 6.331 128.950 122.820 -0.335 0.000 2.594 420 A HA 0.493 nan 4.320 nan 0.000 0.295 420 A C -3.034 174.501 177.584 -0.082 0.000 1.071 420 A CA -0.735 51.152 52.037 -0.250 0.000 0.685 420 A CB 3.387 22.317 19.000 -0.116 0.000 1.285 420 A HN 0.184 8.246 8.150 -0.146 0.000 0.405 421 D N -1.212 119.150 120.400 -0.064 0.000 2.408 421 D HA 0.530 nan 4.640 nan 0.000 0.243 421 D C -0.627 175.669 176.300 -0.007 0.000 1.075 421 D CA -1.043 52.937 54.000 -0.034 0.000 0.832 421 D CB 1.600 42.362 40.800 -0.062 0.000 1.162 421 D HN 0.055 8.380 8.370 -0.075 0.000 0.515 422 I N 4.199 124.775 120.570 0.011 0.000 2.555 422 I HA 0.227 nan 4.170 nan 0.000 0.275 422 I C 0.408 176.531 176.117 0.011 0.000 1.082 422 I CA -1.025 60.285 61.300 0.016 0.000 1.167 422 I CB -0.801 37.217 38.000 0.029 0.000 1.312 422 I HN 0.432 8.538 8.210 0.016 0.114 0.493 423 G N 8.942 117.743 108.800 0.002 0.000 2.561 423 G HA2 -0.555 nan 3.960 nan 0.000 0.289 423 G HA3 -0.555 nan 3.960 nan 0.000 0.289 423 G C -1.201 173.698 174.900 -0.002 0.000 1.169 423 G CA 1.256 46.356 45.100 -0.000 0.000 0.980 423 G HN 0.277 8.565 8.290 -0.002 0.000 0.550 424 N N 4.065 122.769 118.700 0.006 0.000 2.521 424 N HA 0.026 nan 4.740 nan 0.000 0.188 424 N C -0.904 174.623 175.510 0.028 0.000 1.146 424 N CA 0.125 53.182 53.050 0.011 0.000 0.893 424 N CB 0.559 39.055 38.487 0.016 0.000 0.975 424 N HN 0.150 8.535 8.380 0.008 0.000 0.451 425 I N -1.708 118.880 120.570 0.030 0.000 2.525 425 I HA 0.474 nan 4.170 nan 0.000 0.301 425 I C -1.618 174.537 176.117 0.063 0.000 0.992 425 I CA -0.296 61.037 61.300 0.055 0.000 1.162 425 I CB 2.801 40.828 38.000 0.045 0.000 1.332 425 I HN -0.507 7.492 8.210 0.019 0.222 0.458 426 V N 5.704 125.693 119.914 0.126 0.000 2.588 426 V HA 0.632 nan 4.120 nan 0.000 0.304 426 V C -1.519 174.709 176.094 0.223 0.000 1.042 426 V CA -1.210 61.180 62.300 0.150 0.000 0.877 426 V CB 1.888 33.822 31.823 0.185 0.000 0.996 426 V HN 0.517 8.806 8.190 0.165 0.000 0.425 427 V N 6.294 126.302 119.914 0.157 0.000 2.376 427 V HA 0.740 nan 4.120 nan 0.000 0.287 427 V C -1.545 174.658 176.094 0.181 0.000 1.015 427 V CA -1.004 61.400 62.300 0.172 0.000 0.834 427 V CB 0.993 32.894 31.823 0.130 0.000 1.001 427 V HN 0.719 8.961 8.190 0.087 0.000 0.428 452 G N -0.935 107.854 108.800 -0.019 0.000 2.663 452 G HA2 -0.210 nan 3.960 nan 0.000 0.686 452 G HA3 -0.210 nan 3.960 nan 0.000 0.686 452 G C -1.465 173.414 174.900 -0.034 0.000 1.288 452 G CA -0.278 44.798 45.100 -0.041 0.000 0.836 452 G HN -0.090 8.198 8.290 -0.004 0.000 0.584 453 K N 0.399 120.770 120.400 -0.048 0.000 2.436 453 K HA -0.015 nan 4.320 nan 0.000 0.282 453 K C 0.411 176.993 176.600 -0.029 0.000 1.044 453 K CA -0.105 56.162 56.287 -0.033 0.000 1.028 453 K CB 0.016 32.488 32.500 -0.046 0.000 0.919 453 K HN 0.316 8.526 8.250 -0.067 0.000 0.474 454 R N 3.693 124.200 120.500 0.012 0.000 3.710 454 R HA 0.044 nan 4.340 nan 0.000 0.201 454 R C -0.965 175.408 176.300 0.122 0.000 1.641 454 R CA -1.138 54.999 56.100 0.061 0.000 1.390 454 R CB -2.302 28.050 30.300 0.087 0.000 1.341 454 R HN 0.243 8.524 8.270 0.018 0.000 0.728 455 Q N 1.914 121.755 119.800 0.068 0.000 2.484 455 Q HA 0.165 nan 4.340 nan 0.000 0.285 455 Q C -1.597 174.459 176.000 0.094 0.000 1.097 455 Q CA -0.837 55.050 55.803 0.141 0.000 0.802 455 Q CB 3.139 31.904 28.738 0.045 0.000 1.444 455 Q HN -0.269 7.937 8.270 -0.047 0.036 0.429 456 Y N 0.019 120.303 120.300 -0.027 0.000 2.817 456 Y HA 0.089 nan 4.550 nan 0.000 0.257 456 Y C -0.281 175.599 175.900 -0.032 0.000 1.055 456 Y CA 0.651 58.733 58.100 -0.030 0.000 1.319 456 Y CB 0.962 39.407 38.460 -0.026 0.000 1.481 456 Y HN 0.243 8.696 8.280 0.288 0.000 0.471 460 C N 7.094 126.220 119.300 -0.290 0.000 2.330 460 C HA 0.491 nan 4.460 nan 0.000 0.344 460 C C -0.859 173.927 174.990 -0.340 0.000 1.273 460 C CA -1.585 57.285 59.018 -0.246 0.000 1.879 460 C CB 1.511 29.200 27.740 -0.085 0.000 2.376 460 C HN 0.655 8.647 8.230 -0.206 0.115 0.534 461 H N 4.506 123.605 119.070 0.049 0.000 2.511 461 H HA 0.413 nan 4.556 nan 0.000 0.328 461 H C -1.575 173.663 175.328 -0.150 0.000 1.044 461 H CA -1.115 54.923 56.048 -0.017 0.000 1.212 461 H CB 1.133 30.939 29.762 0.073 0.000 1.428 461 H HN 1.036 9.190 8.280 -0.022 0.113 0.483 462 V N 4.339 124.149 119.914 -0.173 0.000 2.435 462 V HA 0.654 nan 4.120 nan 0.000 0.290 462 V C -1.643 174.200 176.094 -0.419 0.000 1.030 462 V CA -0.722 61.470 62.300 -0.179 0.000 0.881 462 V CB 1.004 32.779 31.823 -0.081 0.000 0.983 462 V HN 0.143 8.275 8.190 -0.098 0.000 0.445 463 F N 5.305 125.351 119.950 0.159 0.000 2.611 463 F HA 0.734 nan 4.527 nan 0.000 0.324 463 F C -1.958 173.888 175.800 0.076 0.000 1.061 463 F CA -2.029 56.060 58.000 0.148 0.000 0.954 463 F CB 4.356 43.438 39.000 0.137 0.000 1.301 463 F HN 0.872 9.305 8.300 0.221 0.000 0.482 464 E N 0.293 120.647 120.200 0.257 0.000 2.199 464 E HA 0.700 nan 4.350 nan 0.000 0.265 464 E C -2.021 174.660 176.600 0.135 0.000 0.882 464 E CA -1.462 55.023 56.400 0.141 0.000 0.759 464 E CB 3.204 32.956 29.700 0.088 0.000 1.148 464 E HN 0.699 9.138 8.360 0.307 0.106 0.412 465 S N 5.167 120.918 115.700 0.084 0.000 2.548 465 S HA 0.193 nan 4.470 nan 0.000 0.278 465 S C -0.663 173.946 174.600 0.016 0.000 1.150 465 S CA -0.611 57.620 58.200 0.051 0.000 0.907 465 S CB 1.840 65.061 63.200 0.034 0.000 1.108 465 S HN 0.990 9.232 8.310 0.069 0.109 0.459 466 E N 6.478 126.688 120.200 0.017 0.000 2.338 466 E HA -0.190 nan 4.350 nan 0.000 0.197 466 E C 0.260 176.846 176.600 -0.023 0.000 1.007 466 E CA 2.364 58.767 56.400 0.004 0.000 0.849 466 E CB -0.016 29.694 29.700 0.016 0.000 0.774 466 E HN 0.699 9.077 8.360 0.031 0.000 0.506 467 D N -0.402 119.973 120.400 -0.042 0.000 2.395 467 D HA 0.156 nan 4.640 nan 0.000 0.226 467 D C 0.022 176.183 176.300 -0.232 0.000 1.146 467 D CA -0.286 53.635 54.000 -0.132 0.000 0.830 467 D CB -0.252 40.479 40.800 -0.114 0.000 0.958 467 D HN -0.674 7.643 8.370 -0.017 0.043 0.501 468 A N 0.019 122.757 122.820 -0.136 0.000 1.892 468 A HA -0.416 nan 4.320 nan 0.000 0.218 468 A C 1.740 179.220 177.584 -0.172 0.000 1.188 468 A CA 3.677 55.636 52.037 -0.129 0.000 0.631 468 A CB -0.471 18.496 19.000 -0.055 0.000 0.822 468 A HN -0.486 7.526 8.150 -0.081 0.090 0.447 469 Q N -2.215 117.495 119.800 -0.150 0.000 2.050 469 Q HA -0.304 nan 4.340 nan 0.000 0.202 469 Q C 2.334 178.210 176.000 -0.208 0.000 0.980 469 Q CA 2.894 58.611 55.803 -0.143 0.000 0.840 469 Q CB -0.832 27.848 28.738 -0.097 0.000 0.898 469 Q HN 0.246 8.443 8.270 -0.121 0.000 0.424 470 L N -0.701 120.349 121.223 -0.289 0.000 2.056 470 L HA -0.233 nan 4.340 nan 0.000 0.207 470 L C 1.988 178.493 176.870 -0.608 0.000 1.078 470 L CA 2.850 57.454 54.840 -0.393 0.000 0.749 470 L CB -0.180 41.639 42.059 -0.401 0.000 0.901 470 L HN -0.480 7.587 8.230 -0.272 0.000 0.433 471 I N -0.566 119.525 120.570 -0.799 0.000 2.127 471 I HA -0.684 nan 4.170 nan 0.000 0.241 471 I C 1.411 177.307 176.117 -0.368 0.000 1.075 471 I CA 4.736 65.628 61.300 -0.680 0.000 1.334 471 I CB -0.545 37.157 38.000 -0.497 0.000 1.040 471 I HN 0.304 8.071 8.210 -0.738 0.000 0.405 472 A N -1.857 120.787 122.820 -0.294 0.000 1.930 472 A HA -0.350 nan 4.320 nan 0.000 0.217 472 A C 2.398 179.843 177.584 -0.232 0.000 1.175 472 A CA 3.231 55.124 52.037 -0.239 0.000 0.627 472 A CB -0.911 17.977 19.000 -0.186 0.000 0.815 472 A HN -0.214 7.761 8.150 -0.291 0.000 0.443 473 Q N -0.914 118.762 119.800 -0.207 0.000 2.002 473 Q HA -0.387 nan 4.340 nan 0.000 0.204 473 Q C 2.755 178.657 176.000 -0.164 0.000 0.988 473 Q CA 3.118 58.827 55.803 -0.156 0.000 0.843 473 Q CB -0.354 28.307 28.738 -0.128 0.000 0.908 473 Q HN 0.017 8.085 8.270 -0.225 0.067 0.420 474 S N 0.997 116.596 115.700 -0.168 0.000 2.359 474 S HA -0.312 nan 4.470 nan 0.000 0.224 474 S C 2.437 176.914 174.600 -0.206 0.000 1.035 474 S CA 4.097 62.223 58.200 -0.124 0.000 1.018 474 S CB -0.366 62.826 63.200 -0.014 0.000 0.876 474 S HN 0.151 8.339 8.310 -0.203 0.000 0.448 475 I N 0.353 120.739 120.570 -0.306 0.000 2.493 475 I HA -0.394 nan 4.170 nan 0.000 0.254 475 I C 1.764 177.366 176.117 -0.858 0.000 1.160 475 I CA 3.368 64.356 61.300 -0.520 0.000 1.445 475 I CB -0.624 37.077 38.000 -0.499 0.000 1.086 475 I HN 0.198 8.238 8.210 -0.283 0.000 0.433 476 G N -0.418 108.053 108.800 -0.549 0.000 2.402 476 G HA2 -0.370 nan 3.960 nan 0.000 0.216 476 G HA3 -0.370 nan 3.960 nan 0.000 0.216 476 G C 0.792 175.581 174.900 -0.185 0.000 1.162 476 G CA 1.902 46.781 45.100 -0.369 0.000 0.777 476 G HN -0.061 7.889 8.290 -0.391 0.105 0.539 477 Q N 2.167 121.878 119.800 -0.148 0.000 2.124 477 Q HA -0.354 nan 4.340 nan 0.000 0.202 477 Q C 1.985 177.966 176.000 -0.031 0.000 0.977 477 Q CA 2.838 58.608 55.803 -0.055 0.000 0.850 477 Q CB -0.132 28.577 28.738 -0.048 0.000 0.901 477 Q HN -0.019 8.065 8.270 -0.176 0.081 0.429 478 A N 0.111 122.865 122.820 -0.111 0.000 1.865 478 A HA -0.323 nan 4.320 nan 0.000 0.217 478 A C 2.025 179.682 177.584 0.122 0.000 1.191 478 A CA 3.268 55.279 52.037 -0.043 0.000 0.623 478 A CB -1.028 17.893 19.000 -0.132 0.000 0.826 478 A HN -0.142 7.802 8.150 -0.203 0.085 0.444 479 F N -3.025 116.937 119.950 0.021 0.000 2.120 479 F HA -0.408 nan 4.527 nan 0.000 0.300 479 F C 2.549 178.400 175.800 0.085 0.000 1.095 479 F CA 1.061 59.079 58.000 0.030 0.000 1.249 479 F CB -1.291 37.704 39.000 -0.009 0.000 0.995 479 F HN -0.127 8.022 8.300 -0.252 0.000 0.480 480 S N -0.045 115.816 115.700 0.268 0.000 2.351 480 S HA -0.396 nan 4.470 nan 0.000 0.220 480 S C 2.171 176.885 174.600 0.191 0.000 1.035 480 S CA 3.773 62.102 58.200 0.214 0.000 1.031 480 S CB 0.112 63.390 63.200 0.131 0.000 0.928 480 S HN -0.328 8.011 8.310 0.206 0.095 0.433 481 V N -1.798 118.198 119.914 0.135 0.000 2.358 481 V HA -0.237 nan 4.120 nan 0.000 0.246 481 V C 1.339 177.510 176.094 0.128 0.000 1.047 481 V CA 3.122 65.485 62.300 0.104 0.000 1.035 481 V CB -1.056 30.807 31.823 0.066 0.000 0.658 481 V HN -0.134 8.125 8.190 0.116 0.000 0.452 482 A N 0.225 123.144 122.820 0.165 0.000 2.019 482 A HA -0.264 nan 4.320 nan 0.000 0.219 482 A C 1.766 179.495 177.584 0.242 0.000 1.164 482 A CA 3.021 55.167 52.037 0.182 0.000 0.644 482 A CB -0.664 18.447 19.000 0.184 0.000 0.805 482 A HN -0.004 8.249 8.150 0.171 0.000 0.449 483 Y N -0.348 120.026 120.300 0.122 0.000 2.243 483 Y HA -0.264 nan 4.550 nan 0.000 0.293 483 Y C 1.787 177.795 175.900 0.181 0.000 1.124 483 Y CA 2.363 60.542 58.100 0.131 0.000 1.159 483 Y CB 0.213 38.718 38.460 0.075 0.000 1.008 483 Y HN -0.456 8.005 8.280 0.336 0.020 0.527 484 Q N -1.407 118.367 119.800 -0.043 0.000 2.046 484 Q HA -0.403 nan 4.340 nan 0.000 0.200 484 Q C 2.247 178.206 176.000 -0.068 0.000 0.975 484 Q CA 2.977 58.701 55.803 -0.131 0.000 0.836 484 Q CB -0.538 28.185 28.738 -0.024 0.000 0.896 484 Q HN -0.258 8.083 8.270 0.118 0.000 0.428 485 E N -0.266 119.949 120.200 0.025 0.000 2.097 485 E HA -0.368 nan 4.350 nan 0.000 0.196 485 E C 2.058 178.690 176.600 0.054 0.000 1.000 485 E CA 3.116 59.542 56.400 0.043 0.000 0.804 485 E CB -0.224 29.526 29.700 0.083 0.000 0.740 485 E HN 0.188 8.474 8.360 0.058 0.109 0.454 486 F N -0.154 119.761 119.950 -0.058 0.000 2.069 486 F HA -0.373 nan 4.527 nan 0.000 0.298 486 F C 1.413 177.155 175.800 -0.097 0.000 1.113 486 F CA 3.276 61.249 58.000 -0.045 0.000 1.214 486 F CB 0.083 39.097 39.000 0.023 0.000 0.978 486 F HN -0.638 7.600 8.300 0.231 0.201 0.474 487 L N -2.195 118.910 121.223 -0.196 0.000 1.994 487 L HA -0.460 nan 4.340 nan 0.000 0.208 487 L C 2.105 178.839 176.870 -0.226 0.000 1.071 487 L CA 2.958 57.632 54.840 -0.275 0.000 0.745 487 L CB -0.328 41.572 42.059 -0.265 0.000 0.892 487 L HN -0.477 7.668 8.230 -0.141 0.000 0.431 488 R N -1.526 118.879 120.500 -0.158 0.000 2.117 488 R HA -0.344 nan 4.340 nan 0.000 0.243 488 R C 2.328 178.563 176.300 -0.108 0.000 1.143 488 R CA 2.990 59.025 56.100 -0.108 0.000 0.968 488 R CB 0.099 30.357 30.300 -0.071 0.000 0.863 488 R HN 0.093 8.272 8.270 -0.152 0.000 0.444 489 A N -1.723 121.020 122.820 -0.128 0.000 1.821 489 A HA -0.147 nan 4.320 nan 0.000 0.215 489 A C 1.304 178.801 177.584 -0.145 0.000 1.214 489 A CA 2.286 54.253 52.037 -0.116 0.000 0.608 489 A CB -0.212 18.727 19.000 -0.101 0.000 0.862 489 A HN 0.205 8.255 8.150 -0.137 0.018 0.448 490 N N -1.254 117.306 118.700 -0.233 0.000 3.259 490 N HA -0.087 nan 4.740 nan 0.000 0.308 490 N C 0.588 175.983 175.510 -0.193 0.000 1.334 490 N CA -0.895 52.028 53.050 -0.212 0.000 1.202 490 N CB -0.832 37.498 38.487 -0.262 0.000 1.485 490 N HN -0.552 7.627 8.380 -0.335 0.000 0.549 491 G N 1.077 109.792 108.800 -0.142 0.000 5.206 491 G HA2 -0.472 nan 3.960 nan 0.000 0.328 491 G HA3 -0.472 nan 3.960 nan 0.000 0.328 491 G C -1.422 173.403 174.900 -0.125 0.000 1.382 491 G CA 1.531 46.565 45.100 -0.110 0.000 0.994 491 G HN -0.108 8.036 8.290 -0.127 0.070 0.800 492 I N 0.000 120.485 120.570 -0.142 0.000 2.984 492 I HA 0.000 nan 4.170 nan 0.000 0.288 492 I CA 0.000 61.228 61.300 -0.121 0.000 1.566 492 I CB 0.000 37.964 38.000 -0.060 0.000 1.214 492 I HN 0.000 8.090 8.210 -0.150 0.030 0.494