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 3o7x_1_C DATA FIRST_RESID 386 DATA SEQUENCE SNDCVLDVMH AIYQQNKEHF QDECTKLLVG NIVITRYNNR TYRIDDVDWN DATA SEQUENCE KTPKDSFTMS DGKEITFLEY YSKNYGITVK EEDQPLLIHR PSEXXXXXXX DATA SEQUENCE XXKGEILLLP ELSFMT 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 386 S HA 0.000 nan 4.470 nan 0.000 0.327 386 S C 0.000 174.596 174.600 -0.006 0.000 1.055 386 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 386 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 387 N N 1.369 120.065 118.700 -0.006 0.000 2.819 387 N HA 0.172 4.912 4.740 -0.000 0.000 0.284 387 N C -0.882 174.624 175.510 -0.008 0.000 1.196 387 N CA -0.336 52.709 53.050 -0.007 0.000 1.114 387 N CB 0.311 38.794 38.487 -0.006 0.000 1.437 387 N HN 0.168 nan 8.380 nan 0.000 0.518 388 D N 1.047 121.441 120.400 -0.010 0.000 2.527 388 D HA 0.175 4.815 4.640 -0.000 0.000 0.233 388 D C -0.506 175.782 176.300 -0.018 0.000 1.063 388 D CA -0.727 53.266 54.000 -0.011 0.000 0.880 388 D CB 2.185 42.981 40.800 -0.007 0.000 1.457 388 D HN 0.418 nan 8.370 nan 0.000 0.475 389 C N 2.674 121.961 119.300 -0.022 0.000 2.597 389 C HA 0.044 4.504 4.460 -0.000 0.000 0.412 389 C C 2.153 177.113 174.990 -0.051 0.000 1.348 389 C CA -0.329 58.667 59.018 -0.036 0.000 1.769 389 C CB -0.395 27.321 27.740 -0.040 0.000 2.641 389 C HN 0.434 nan 8.230 nan 0.000 0.612 390 V N 5.835 125.714 119.914 -0.059 0.000 2.453 390 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 390 V C 1.979 178.007 176.094 -0.110 0.000 1.048 390 V CA 1.697 63.957 62.300 -0.066 0.000 1.049 390 V CB -0.810 30.979 31.823 -0.056 0.000 0.672 390 V HN 0.900 nan 8.190 nan 0.000 0.457 391 L N 0.545 121.676 121.223 -0.155 0.000 2.017 391 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 391 L C 2.090 178.713 176.870 -0.412 0.000 1.073 391 L CA 2.033 56.693 54.840 -0.300 0.000 0.745 391 L CB -1.072 40.809 42.059 -0.298 0.000 0.894 391 L HN 0.281 nan 8.230 nan 0.000 0.432 392 D N -0.687 119.578 120.400 -0.225 0.000 2.104 392 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 392 D C 2.353 178.635 176.300 -0.030 0.000 0.994 392 D CA 1.721 55.665 54.000 -0.094 0.000 0.830 392 D CB -0.373 40.416 40.800 -0.018 0.000 0.959 392 D HN 0.263 nan 8.370 nan 0.000 0.452 393 V N 0.887 120.777 119.914 -0.041 0.000 2.287 393 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 393 V C 2.572 178.670 176.094 0.006 0.000 1.053 393 V CA 1.593 63.887 62.300 -0.010 0.000 1.027 393 V CB -0.454 31.358 31.823 -0.018 0.000 0.646 393 V HN 0.195 nan 8.190 nan 0.000 0.447 394 M N -1.186 118.392 119.600 -0.037 0.000 2.082 394 M HA -0.225 4.255 4.480 -0.000 0.000 0.258 394 M C 2.335 178.703 176.300 0.114 0.000 1.071 394 M CA 2.096 57.395 55.300 -0.002 0.000 1.103 394 M CB -0.685 31.870 32.600 -0.075 0.000 1.307 394 M HN 0.382 nan 8.290 nan 0.000 0.409 395 H N -0.221 118.865 119.070 0.026 0.000 2.362 395 H HA -0.164 4.392 4.556 -0.000 0.000 0.294 395 H C 2.118 177.510 175.328 0.107 0.000 1.113 395 H CA 1.958 58.038 56.048 0.053 0.000 1.253 395 H CB -0.839 28.934 29.762 0.018 0.000 1.363 395 H HN 0.475 nan 8.280 nan 0.000 0.494 396 A N 0.489 123.424 122.820 0.192 0.000 1.930 396 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 396 A C 2.699 180.340 177.584 0.095 0.000 1.175 396 A CA 1.264 53.372 52.037 0.117 0.000 0.627 396 A CB -0.624 18.419 19.000 0.072 0.000 0.815 396 A HN 0.352 nan 8.150 nan 0.000 0.443 397 I N -1.937 118.690 120.570 0.095 0.000 2.439 397 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 397 I C 2.391 178.560 176.117 0.087 0.000 1.139 397 I CA 1.230 62.569 61.300 0.065 0.000 1.438 397 I CB -0.308 37.721 38.000 0.048 0.000 1.085 397 I HN 0.540 nan 8.210 nan 0.000 0.427 398 Y N 1.867 122.181 120.300 0.024 0.000 2.181 398 Y HA -0.346 4.204 4.550 -0.000 0.000 0.288 398 Y C 2.652 178.554 175.900 0.003 0.000 1.146 398 Y CA 1.875 59.984 58.100 0.015 0.000 1.164 398 Y CB -0.294 38.189 38.460 0.038 0.000 0.982 398 Y HN 0.093 nan 8.280 nan 0.000 0.515 399 Q N 0.627 120.446 119.800 0.033 0.000 2.030 399 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 399 Q C 2.200 178.142 176.000 -0.098 0.000 0.986 399 Q CA 2.344 58.113 55.803 -0.058 0.000 0.843 399 Q CB -0.459 28.294 28.738 0.024 0.000 0.904 399 Q HN 0.640 nan 8.270 nan 0.000 0.420 400 Q N -0.525 119.245 119.800 -0.049 0.000 2.376 400 Q HA -0.125 4.215 4.340 -0.000 0.000 0.211 400 Q C 1.212 177.180 176.000 -0.055 0.000 0.986 400 Q CA 1.097 56.875 55.803 -0.042 0.000 0.886 400 Q CB -0.059 28.660 28.738 -0.033 0.000 0.927 400 Q HN 0.464 nan 8.270 nan 0.000 0.457 401 N N -0.424 118.197 118.700 -0.131 0.000 2.322 401 N HA -0.005 4.735 4.740 -0.000 0.000 0.181 401 N C 1.283 176.674 175.510 -0.198 0.000 1.088 401 N CA 0.075 53.045 53.050 -0.133 0.000 0.885 401 N CB 0.343 38.737 38.487 -0.155 0.000 1.013 401 N HN 0.139 nan 8.380 nan 0.000 0.472 402 K N 1.971 122.147 120.400 -0.374 0.000 1.991 402 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 402 K C 2.226 178.739 176.600 -0.146 0.000 1.045 402 K CA 1.571 57.677 56.287 -0.302 0.000 0.937 402 K CB 0.001 32.279 32.500 -0.370 0.000 0.720 402 K HN 0.082 nan 8.250 nan 0.000 0.438 403 E N 0.573 120.684 120.200 -0.149 0.000 2.085 403 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 403 E C 1.682 178.217 176.600 -0.108 0.000 0.994 403 E CA 2.075 58.390 56.400 -0.142 0.000 0.801 403 E CB -1.191 28.456 29.700 -0.088 0.000 0.743 403 E HN 0.716 nan 8.360 nan 0.000 0.453 404 H N -1.338 117.663 119.070 -0.115 0.000 2.423 404 H HA 0.010 4.566 4.556 -0.000 0.000 0.297 404 H C 1.874 177.161 175.328 -0.068 0.000 1.075 404 H CA 1.801 57.802 56.048 -0.079 0.000 1.342 404 H CB -0.301 29.431 29.762 -0.050 0.000 1.395 404 H HN 0.454 nan 8.280 nan 0.000 0.530 405 F N 1.163 121.006 119.950 -0.178 0.000 2.084 405 F HA -0.120 4.407 4.527 0.000 0.000 0.296 405 F C 2.230 177.837 175.800 -0.322 0.000 1.111 405 F CA 1.713 59.579 58.000 -0.224 0.000 1.224 405 F CB -0.498 38.380 39.000 -0.205 0.000 0.991 405 F HN 0.220 nan 8.300 nan 0.000 0.471 406 Q N 0.044 119.336 119.800 -0.847 0.000 2.050 406 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 406 Q C 1.705 177.421 176.000 -0.474 0.000 0.980 406 Q CA 1.750 56.872 55.803 -1.135 0.000 0.840 406 Q CB -0.405 27.440 28.738 -1.487 0.000 0.898 406 Q HN 0.396 nan 8.270 nan 0.000 0.424 407 D N 0.288 120.475 120.400 -0.355 0.000 2.309 407 D HA -0.155 4.485 4.640 -0.000 0.000 0.212 407 D C 1.382 177.542 176.300 -0.234 0.000 0.968 407 D CA 0.877 54.749 54.000 -0.213 0.000 0.882 407 D CB -0.014 40.677 40.800 -0.181 0.000 0.918 407 D HN 0.363 nan 8.370 nan 0.000 0.503 408 E N -0.733 119.261 120.200 -0.344 0.000 2.276 408 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 408 E C 1.483 177.972 176.600 -0.186 0.000 0.983 408 E CA 0.222 56.451 56.400 -0.285 0.000 0.861 408 E CB 0.189 29.682 29.700 -0.344 0.000 0.817 408 E HN 0.163 nan 8.360 nan 0.000 0.485 409 C N 0.649 119.817 119.300 -0.220 0.000 2.500 409 C HA -0.074 4.386 4.460 -0.000 0.000 0.279 409 C C 2.992 177.968 174.990 -0.023 0.000 1.288 409 C CA 1.523 60.484 59.018 -0.095 0.000 1.710 409 C CB -0.950 26.769 27.740 -0.035 0.000 2.052 409 C HN 0.676 nan 8.230 nan 0.000 0.488 410 T N 0.416 114.986 114.554 0.026 0.000 2.746 410 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 410 T C 1.954 176.643 174.700 -0.018 0.000 1.039 410 T CA 2.302 64.413 62.100 0.019 0.000 1.142 410 T CB -0.510 68.402 68.868 0.073 0.000 0.866 410 T HN 0.545 nan 8.240 nan 0.000 0.444 411 K N 0.673 121.051 120.400 -0.037 0.000 2.519 411 K HA 0.344 4.664 4.320 -0.000 0.000 0.196 411 K C 2.068 178.649 176.600 -0.032 0.000 1.041 411 K CA 1.228 57.492 56.287 -0.038 0.000 0.954 411 K CB -0.853 31.614 32.500 -0.055 0.000 0.774 411 K HN 0.675 nan 8.250 nan 0.000 0.480 412 L N -1.892 119.310 121.223 -0.034 0.000 2.642 412 L HA 0.292 4.632 4.340 -0.000 0.000 0.233 412 L C 1.713 178.569 176.870 -0.023 0.000 1.077 412 L CA 0.169 54.993 54.840 -0.026 0.000 0.879 412 L CB 0.498 42.541 42.059 -0.025 0.000 1.151 412 L HN 0.174 nan 8.230 nan 0.000 0.495 413 L N -0.764 120.442 121.223 -0.030 0.000 2.347 413 L HA 0.246 4.586 4.340 -0.000 0.000 0.196 413 L C 0.846 177.697 176.870 -0.030 0.000 1.072 413 L CA 0.721 55.540 54.840 -0.035 0.000 0.817 413 L CB -0.054 41.969 42.059 -0.059 0.000 1.029 413 L HN -0.233 nan 8.230 nan 0.000 0.478 414 V N 1.502 121.398 119.914 -0.029 0.000 2.555 414 V HA 0.267 4.387 4.120 -0.000 0.000 0.299 414 V C 1.406 177.494 176.094 -0.010 0.000 1.012 414 V CA 1.407 63.696 62.300 -0.019 0.000 1.180 414 V CB -0.315 31.499 31.823 -0.014 0.000 0.887 414 V HN 0.736 nan 8.190 nan 0.000 0.476 415 G N 4.132 112.930 108.800 -0.004 0.000 2.307 415 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.210 415 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.210 415 G C 0.200 175.097 174.900 -0.005 0.000 1.005 415 G CA -0.022 45.077 45.100 -0.001 0.000 0.634 415 G HN 0.618 nan 8.290 nan 0.000 0.496 416 N N 0.765 119.459 118.700 -0.010 0.000 2.434 416 N HA 0.637 5.377 4.740 -0.000 0.000 0.266 416 N C 0.159 175.659 175.510 -0.017 0.000 1.223 416 N CA -0.226 52.817 53.050 -0.012 0.000 0.972 416 N CB 0.589 39.070 38.487 -0.011 0.000 1.207 416 N HN 0.202 nan 8.380 nan 0.000 0.525 417 I N 1.027 121.586 120.570 -0.018 0.000 2.377 417 I HA 0.360 4.530 4.170 -0.000 0.000 0.293 417 I C -0.016 176.097 176.117 -0.008 0.000 0.987 417 I CA -0.776 60.507 61.300 -0.028 0.000 1.185 417 I CB 0.921 38.895 38.000 -0.043 0.000 1.341 417 I HN 0.151 nan 8.210 nan 0.000 0.455 418 V N 4.824 124.742 119.914 0.007 0.000 3.019 418 V HA 0.642 4.762 4.120 -0.000 0.000 0.317 418 V C -0.226 175.901 176.094 0.055 0.000 1.094 418 V CA -0.892 61.436 62.300 0.047 0.000 1.000 418 V CB 2.543 34.401 31.823 0.059 0.000 1.060 418 V HN 0.480 nan 8.190 nan 0.000 0.443 419 I N 1.292 121.922 120.570 0.101 0.000 2.411 419 I HA 0.348 4.518 4.170 -0.000 0.000 0.284 419 I C 0.329 176.542 176.117 0.160 0.000 1.012 419 I CA -0.445 60.898 61.300 0.071 0.000 1.119 419 I CB 1.900 39.918 38.000 0.029 0.000 1.261 419 I HN 0.784 nan 8.210 nan 0.000 0.448 420 T N 2.343 116.965 114.554 0.112 0.000 2.771 420 T HA 0.162 4.512 4.350 -0.000 0.000 0.277 420 T C 1.129 175.764 174.700 -0.108 0.000 0.919 420 T CA -0.432 61.703 62.100 0.058 0.000 1.163 420 T CB 0.533 69.350 68.868 -0.085 0.000 0.876 420 T HN 0.558 nan 8.240 nan 0.000 0.545 421 R N 1.595 122.169 120.500 0.122 0.000 2.152 421 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 421 R C 1.600 177.891 176.300 -0.015 0.000 1.117 421 R CA 1.329 57.428 56.100 -0.002 0.000 0.981 421 R CB -0.264 29.968 30.300 -0.114 0.000 0.870 421 R HN 0.986 nan 8.270 nan 0.000 0.451 422 Y N 0.049 120.370 120.300 0.034 0.000 2.680 422 Y HA 0.013 4.563 4.550 -0.000 0.000 0.303 422 Y C 0.535 176.446 175.900 0.019 0.000 1.166 422 Y CA 0.667 58.768 58.100 0.001 0.000 1.344 422 Y CB -0.187 38.226 38.460 -0.078 0.000 1.002 422 Y HN 0.054 nan 8.280 nan 0.000 0.537 423 N N -1.704 116.748 118.700 -0.414 0.000 2.228 423 N HA -0.007 4.733 4.740 -0.000 0.000 0.237 423 N C -0.484 174.915 175.510 -0.185 0.000 1.382 423 N CA 0.005 52.913 53.050 -0.236 0.000 0.787 423 N CB -1.175 37.166 38.487 -0.244 0.000 1.320 423 N HN 0.131 nan 8.380 nan 0.000 0.507 424 N N 0.310 118.905 118.700 -0.175 0.000 2.650 424 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 424 N C -0.453 174.963 175.510 -0.158 0.000 1.155 424 N CA 0.797 53.767 53.050 -0.134 0.000 0.747 424 N CB -0.543 37.890 38.487 -0.090 0.000 1.132 424 N HN 0.505 nan 8.380 nan 0.000 0.564 425 R N -0.273 120.106 120.500 -0.201 0.000 2.574 425 R HA 0.545 4.885 4.340 -0.000 0.000 0.266 425 R C 0.541 176.605 176.300 -0.394 0.000 1.157 425 R CA -0.056 55.867 56.100 -0.295 0.000 1.187 425 R CB 0.459 30.599 30.300 -0.266 0.000 1.179 425 R HN 0.129 nan 8.270 nan 0.000 0.600 426 T N 0.684 114.794 114.554 -0.739 0.000 3.295 426 T HA 0.561 4.911 4.350 -0.000 0.000 0.331 426 T C -1.795 172.411 174.700 -0.824 0.000 1.142 426 T CA -0.512 61.252 62.100 -0.559 0.000 1.078 426 T CB 0.307 68.994 68.868 -0.300 0.000 1.150 426 T HN 0.349 nan 8.240 nan 0.000 0.465 427 Y N 1.609 121.805 120.300 -0.174 0.000 2.576 427 Y HA 0.672 5.222 4.550 -0.000 0.000 0.346 427 Y C 0.189 175.889 175.900 -0.333 0.000 1.018 427 Y CA -1.316 56.564 58.100 -0.366 0.000 1.050 427 Y CB 1.509 39.757 38.460 -0.353 0.000 1.280 427 Y HN 0.404 nan 8.280 nan 0.000 0.474 428 R N 2.599 122.904 120.500 -0.326 0.000 2.265 428 R HA 0.513 4.853 4.340 -0.000 0.000 0.328 428 R C -1.335 174.947 176.300 -0.030 0.000 0.969 428 R CA -0.456 55.568 56.100 -0.127 0.000 0.832 428 R CB 0.453 30.712 30.300 -0.069 0.000 1.139 428 R HN 0.817 nan 8.270 nan 0.000 0.457 429 I N 4.991 125.559 120.570 -0.004 0.000 2.533 429 I HA -0.053 4.117 4.170 -0.000 0.000 0.284 429 I C 0.539 176.672 176.117 0.026 0.000 1.109 429 I CA 0.190 61.497 61.300 0.012 0.000 1.412 429 I CB 0.885 38.868 38.000 -0.029 0.000 1.396 429 I HN 0.608 nan 8.210 nan 0.000 0.543 430 D N 3.543 123.968 120.400 0.042 0.000 2.380 430 D HA 0.124 4.764 4.640 -0.000 0.000 0.212 430 D C 0.249 176.544 176.300 -0.008 0.000 1.021 430 D CA 0.800 54.816 54.000 0.028 0.000 0.884 430 D CB 0.596 41.422 40.800 0.043 0.000 1.001 430 D HN 0.487 nan 8.370 nan 0.000 0.506 431 D N -0.718 119.660 120.400 -0.036 0.000 2.639 431 D HA 0.271 4.911 4.640 -0.000 0.000 0.271 431 D C -1.340 174.874 176.300 -0.144 0.000 1.254 431 D CA -0.478 53.482 54.000 -0.066 0.000 0.810 431 D CB 3.129 43.898 40.800 -0.052 0.000 1.351 431 D HN -0.342 nan 8.370 nan 0.000 0.427 432 V N 1.617 121.403 119.914 -0.214 0.000 2.487 432 V HA 0.285 4.405 4.120 -0.000 0.000 0.298 432 V C -0.569 175.225 176.094 -0.500 0.000 1.028 432 V CA -0.734 61.288 62.300 -0.463 0.000 0.860 432 V CB 1.800 33.166 31.823 -0.761 0.000 0.991 432 V HN 0.414 nan 8.190 nan 0.000 0.427 433 D N 3.233 123.365 120.400 -0.447 0.000 2.456 433 D HA 0.248 4.888 4.640 -0.000 0.000 0.219 433 D C 0.344 176.472 176.300 -0.286 0.000 1.126 433 D CA -0.301 53.538 54.000 -0.269 0.000 0.890 433 D CB 0.732 41.436 40.800 -0.159 0.000 1.025 433 D HN 0.538 nan 8.370 nan 0.000 0.511 434 W N 2.143 123.417 121.300 -0.042 0.000 2.678 434 W HA 0.028 4.688 4.660 -0.000 0.000 0.256 434 W C 1.490 178.001 176.519 -0.013 0.000 1.280 434 W CA -0.316 57.012 57.345 -0.028 0.000 1.345 434 W CB 0.119 29.567 29.460 -0.020 0.000 1.118 434 W HN 0.326 nan 8.180 nan 0.000 0.629 435 N N 0.250 119.050 118.700 0.166 0.000 2.398 435 N HA 0.040 4.780 4.740 -0.000 0.000 0.188 435 N C 0.129 175.677 175.510 0.063 0.000 1.122 435 N CA 0.640 53.757 53.050 0.111 0.000 0.866 435 N CB 0.045 38.586 38.487 0.091 0.000 0.970 435 N HN 0.159 nan 8.380 nan 0.000 0.462 436 K N -0.527 119.883 120.400 0.018 0.000 2.295 436 K HA 0.508 4.828 4.320 -0.000 0.000 0.239 436 K C -0.584 175.980 176.600 -0.060 0.000 0.991 436 K CA -0.455 55.823 56.287 -0.015 0.000 0.845 436 K CB 2.238 34.708 32.500 -0.049 0.000 1.197 436 K HN -0.217 nan 8.250 nan 0.000 0.441 437 T N 0.372 114.888 114.554 -0.064 0.000 2.853 437 T HA 0.267 4.617 4.350 -0.000 0.000 0.311 437 T C -2.422 172.229 174.700 -0.082 0.000 1.307 437 T CA -1.659 60.396 62.100 -0.075 0.000 1.019 437 T CB 1.388 70.260 68.868 0.007 0.000 1.264 437 T HN 0.177 nan 8.240 nan 0.000 0.497 438 P HA -0.001 nan 4.420 nan 0.000 0.224 438 P C 0.817 178.270 177.300 0.255 0.000 1.142 438 P CA 1.049 64.168 63.100 0.032 0.000 0.778 438 P CB 0.144 31.852 31.700 0.013 0.000 0.764 439 K N -1.220 119.281 120.400 0.169 0.000 2.305 439 K HA -0.003 4.317 4.320 -0.000 0.000 0.199 439 K C 0.560 177.288 176.600 0.213 0.000 1.047 439 K CA 0.296 56.684 56.287 0.170 0.000 0.976 439 K CB -0.235 32.326 32.500 0.102 0.000 0.765 439 K HN 0.208 nan 8.250 nan 0.000 0.474 440 D N 1.157 121.718 120.400 0.269 0.000 2.362 440 D HA 0.009 4.649 4.640 -0.000 0.000 0.238 440 D C 0.254 176.784 176.300 0.384 0.000 1.212 440 D CA 0.389 54.573 54.000 0.306 0.000 0.902 440 D CB 0.859 41.855 40.800 0.326 0.000 1.180 440 D HN 0.075 nan 8.370 nan 0.000 0.445 441 S N -0.576 115.237 115.700 0.188 0.000 2.677 441 S HA 0.827 5.297 4.470 -0.000 0.000 0.304 441 S C -0.600 173.961 174.600 -0.065 0.000 1.108 441 S CA -0.965 57.196 58.200 -0.065 0.000 0.944 441 S CB 1.280 64.395 63.200 -0.143 0.000 1.127 441 S HN 0.435 nan 8.310 nan 0.000 0.511 442 F N -1.606 118.113 119.950 -0.385 0.000 2.620 442 F HA 0.827 5.354 4.527 -0.000 0.000 0.320 442 F C -0.655 175.021 175.800 -0.207 0.000 1.069 442 F CA -0.970 56.858 58.000 -0.287 0.000 0.953 442 F CB 1.146 39.895 39.000 -0.418 0.000 1.322 442 F HN 0.447 nan 8.300 nan 0.000 0.479 443 T N 3.316 117.867 114.554 -0.006 0.000 2.743 443 T HA 0.436 4.786 4.350 -0.000 0.000 0.292 443 T C 0.114 174.813 174.700 -0.000 0.000 0.972 443 T CA -0.455 61.601 62.100 -0.073 0.000 0.967 443 T CB 0.844 69.695 68.868 -0.028 0.000 0.926 443 T HN 0.541 nan 8.240 nan 0.000 0.459 444 M N 1.394 120.951 119.600 -0.072 0.000 1.801 444 M HA 0.156 4.636 4.480 -0.000 0.000 0.198 444 M C 2.363 178.661 176.300 -0.003 0.000 1.248 444 M CA -0.306 54.993 55.300 -0.002 0.000 0.893 444 M CB 0.197 32.779 32.600 -0.030 0.000 1.199 444 M HN 0.736 nan 8.290 nan 0.000 0.482 445 S N 0.232 115.935 115.700 0.006 0.000 2.370 445 S HA -0.179 4.291 4.470 -0.000 0.000 0.226 445 S C 1.113 175.709 174.600 -0.006 0.000 1.033 445 S CA 1.729 59.931 58.200 0.004 0.000 1.011 445 S CB -0.661 62.543 63.200 0.008 0.000 0.852 445 S HN 0.824 nan 8.310 nan 0.000 0.457 446 D N 0.009 120.401 120.400 -0.014 0.000 2.339 446 D HA 0.308 4.948 4.640 -0.000 0.000 0.217 446 D C 1.411 177.696 176.300 -0.025 0.000 1.050 446 D CA 0.693 54.682 54.000 -0.018 0.000 0.856 446 D CB -0.215 40.574 40.800 -0.018 0.000 0.922 446 D HN 0.665 nan 8.370 nan 0.000 0.518 447 G N 0.643 109.424 108.800 -0.032 0.000 2.284 447 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 447 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 447 G C 0.247 175.108 174.900 -0.064 0.000 1.009 447 G CA -0.039 45.037 45.100 -0.040 0.000 0.625 447 G HN 0.559 nan 8.290 nan 0.000 0.501 448 K N 1.920 122.277 120.400 -0.071 0.000 2.504 448 K HA 0.155 4.475 4.320 -0.000 0.000 0.278 448 K C 0.079 176.582 176.600 -0.162 0.000 1.025 448 K CA 0.649 56.877 56.287 -0.098 0.000 1.093 448 K CB 0.079 32.525 32.500 -0.090 0.000 0.873 448 K HN 0.516 nan 8.250 nan 0.000 0.483 449 E N 3.792 123.889 120.200 -0.173 0.000 2.248 449 E HA 0.445 4.795 4.350 -0.000 0.000 0.272 449 E C -0.531 175.877 176.600 -0.321 0.000 1.008 449 E CA -0.753 55.492 56.400 -0.258 0.000 0.856 449 E CB 1.647 31.242 29.700 -0.175 0.000 1.120 449 E HN 0.522 nan 8.360 nan 0.000 0.397 450 I N 1.030 121.286 120.570 -0.523 0.000 2.743 450 I HA 0.137 4.307 4.170 -0.000 0.000 0.292 450 I C -0.618 175.184 176.117 -0.525 0.000 1.343 450 I CA -0.444 60.569 61.300 -0.477 0.000 1.038 450 I CB 2.094 39.800 38.000 -0.490 0.000 1.311 450 I HN 0.613 nan 8.210 nan 0.000 0.426 451 T N 2.581 117.017 114.554 -0.197 0.000 2.913 451 T HA 0.284 4.634 4.350 -0.000 0.000 0.297 451 T C 0.925 175.705 174.700 0.134 0.000 1.029 451 T CA -0.153 61.933 62.100 -0.023 0.000 1.104 451 T CB 0.640 69.566 68.868 0.096 0.000 0.964 451 T HN 0.419 nan 8.240 nan 0.000 0.532 452 F N 0.710 120.868 119.950 0.347 0.000 2.250 452 F HA 0.003 4.530 4.527 -0.000 0.000 0.301 452 F C 2.188 178.297 175.800 0.515 0.000 1.077 452 F CA 0.930 59.246 58.000 0.526 0.000 1.348 452 F CB -0.845 38.399 39.000 0.407 0.000 1.040 452 F HN 0.454 nan 8.300 nan 0.000 0.509 453 L N -0.261 121.242 121.223 0.466 0.000 2.017 453 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 453 L C 2.329 179.362 176.870 0.272 0.000 1.073 453 L CA 1.575 56.602 54.840 0.311 0.000 0.745 453 L CB -0.697 41.477 42.059 0.192 0.000 0.894 453 L HN 0.162 nan 8.230 nan 0.000 0.432 454 E N -0.747 119.582 120.200 0.214 0.000 2.047 454 E HA -0.260 4.090 4.350 -0.000 0.000 0.191 454 E C 2.061 178.756 176.600 0.160 0.000 0.987 454 E CA 1.288 57.771 56.400 0.138 0.000 0.799 454 E CB -0.325 29.416 29.700 0.068 0.000 0.752 454 E HN 0.408 nan 8.360 nan 0.000 0.449 455 Y N 0.336 120.697 120.300 0.101 0.000 2.241 455 Y HA -0.317 4.233 4.550 -0.000 0.000 0.286 455 Y C 1.556 177.469 175.900 0.022 0.000 1.166 455 Y CA 1.622 59.756 58.100 0.057 0.000 1.203 455 Y CB -0.225 38.334 38.460 0.165 0.000 0.977 455 Y HN 0.068 nan 8.280 nan 0.000 0.529 456 Y N -0.738 119.632 120.300 0.116 0.000 2.448 456 Y HA -0.077 4.473 4.550 0.000 0.000 0.289 456 Y C 2.807 178.725 175.900 0.028 0.000 1.114 456 Y CA 1.047 59.183 58.100 0.061 0.000 1.235 456 Y CB -0.211 38.308 38.460 0.097 0.000 1.045 456 Y HN 0.259 nan 8.280 nan 0.000 0.554 457 S N -0.560 115.231 115.700 0.152 0.000 2.425 457 S HA -0.064 4.406 4.470 -0.000 0.000 0.225 457 S C 1.662 176.268 174.600 0.011 0.000 1.024 457 S CA 0.577 58.828 58.200 0.084 0.000 0.951 457 S CB -0.100 63.146 63.200 0.077 0.000 0.796 457 S HN 0.314 nan 8.310 nan 0.000 0.498 458 K N 1.600 121.973 120.400 -0.045 0.000 2.021 458 K HA 0.162 4.482 4.320 -0.000 0.000 0.205 458 K C 2.061 178.546 176.600 -0.192 0.000 1.047 458 K CA 1.231 57.461 56.287 -0.095 0.000 0.943 458 K CB -0.234 32.216 32.500 -0.084 0.000 0.725 458 K HN 0.420 nan 8.250 nan 0.000 0.439 459 N N -0.616 117.859 118.700 -0.376 0.000 2.354 459 N HA -0.071 4.669 4.740 -0.000 0.000 0.179 459 N C 0.715 175.802 175.510 -0.705 0.000 1.021 459 N CA 0.968 53.636 53.050 -0.636 0.000 0.887 459 N CB 0.270 38.117 38.487 -1.067 0.000 0.974 459 N HN 0.214 nan 8.380 nan 0.000 0.437 460 Y N -1.065 119.152 120.300 -0.138 0.000 2.499 460 Y HA 0.283 4.833 4.550 -0.000 0.000 0.253 460 Y C 1.270 177.170 175.900 -0.000 0.000 1.105 460 Y CA -0.222 57.860 58.100 -0.030 0.000 1.240 460 Y CB 0.983 39.440 38.460 -0.004 0.000 1.289 460 Y HN -0.087 nan 8.280 nan 0.000 0.534 461 G N 2.001 110.857 108.800 0.093 0.000 2.273 461 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.280 461 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.280 461 G C -0.226 174.731 174.900 0.095 0.000 1.047 461 G CA 0.290 45.435 45.100 0.074 0.000 0.869 461 G HN 0.365 nan 8.290 nan 0.000 0.502 462 I N 0.650 121.292 120.570 0.120 0.000 2.404 462 I HA 0.321 4.491 4.170 -0.000 0.000 0.293 462 I C 0.254 176.414 176.117 0.072 0.000 0.992 462 I CA -0.659 60.691 61.300 0.085 0.000 1.149 462 I CB 1.947 39.979 38.000 0.052 0.000 1.315 462 I HN 0.042 nan 8.210 nan 0.000 0.446 463 T N 5.553 120.131 114.554 0.041 0.000 2.762 463 T HA 0.262 4.612 4.350 -0.000 0.000 0.303 463 T C 0.042 174.745 174.700 0.006 0.000 0.977 463 T CA -0.431 61.690 62.100 0.035 0.000 0.961 463 T CB 0.915 69.802 68.868 0.031 0.000 0.944 463 T HN 0.165 nan 8.240 nan 0.000 0.481 464 V N 4.973 124.886 119.914 -0.001 0.000 2.479 464 V HA 0.066 4.186 4.120 -0.000 0.000 0.281 464 V C 1.209 177.291 176.094 -0.020 0.000 1.031 464 V CA 0.124 62.398 62.300 -0.044 0.000 1.038 464 V CB 0.729 32.515 31.823 -0.061 0.000 0.981 464 V HN 0.755 nan 8.190 nan 0.000 0.478 465 K N 2.811 123.193 120.400 -0.030 0.000 1.991 465 K HA 0.063 4.383 4.320 -0.000 0.000 0.208 465 K C 0.867 177.458 176.600 -0.015 0.000 1.038 465 K CA 0.830 57.108 56.287 -0.015 0.000 0.943 465 K CB 0.014 32.505 32.500 -0.014 0.000 0.736 465 K HN 0.552 nan 8.250 nan 0.000 0.440 466 E N 2.376 122.559 120.200 -0.028 0.000 1.985 466 E HA -0.043 4.307 4.350 -0.000 0.000 0.268 466 E C -0.398 176.189 176.600 -0.022 0.000 1.219 466 E CA 0.293 56.680 56.400 -0.022 0.000 0.942 466 E CB 0.367 30.050 29.700 -0.030 0.000 1.045 466 E HN 0.276 nan 8.360 nan 0.000 0.413 467 E N 1.484 121.682 120.200 -0.002 0.000 2.463 467 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 467 E C 0.223 176.830 176.600 0.011 0.000 1.083 467 E CA 0.104 56.509 56.400 0.009 0.000 0.872 467 E CB 0.315 30.030 29.700 0.027 0.000 0.966 467 E HN 0.192 nan 8.360 nan 0.000 0.491 468 D N 0.852 121.257 120.400 0.008 0.000 2.540 468 D HA -0.013 4.627 4.640 -0.000 0.000 0.229 468 D C -0.100 176.219 176.300 0.032 0.000 1.250 468 D CA -0.050 53.966 54.000 0.026 0.000 0.817 468 D CB 0.462 41.284 40.800 0.037 0.000 1.060 468 D HN 0.155 nan 8.370 nan 0.000 0.508 469 Q N 0.277 120.072 119.800 -0.008 0.000 2.368 469 Q HA 0.484 4.824 4.340 -0.000 0.000 0.237 469 Q C -2.368 173.588 176.000 -0.072 0.000 0.987 469 Q CA -1.728 54.060 55.803 -0.024 0.000 0.896 469 Q CB 0.566 29.258 28.738 -0.077 0.000 1.241 469 Q HN -0.067 nan 8.270 nan 0.000 0.485 470 P HA 0.181 nan 4.420 nan 0.000 0.277 470 P C -0.861 176.240 177.300 -0.331 0.000 1.271 470 P CA -0.470 62.476 63.100 -0.257 0.000 0.795 470 P CB 0.586 31.930 31.700 -0.594 0.000 1.101 471 L N 0.381 121.383 121.223 -0.368 0.000 2.317 471 L HA 0.419 4.759 4.340 -0.000 0.000 0.281 471 L C 0.142 176.806 176.870 -0.344 0.000 1.024 471 L CA -0.884 53.742 54.840 -0.358 0.000 0.810 471 L CB 0.704 42.539 42.059 -0.374 0.000 1.240 471 L HN 0.167 nan 8.230 nan 0.000 0.427 472 L N 4.225 125.279 121.223 -0.281 0.000 2.326 472 L HA 0.440 4.780 4.340 -0.000 0.000 0.278 472 L C -0.235 176.533 176.870 -0.169 0.000 1.092 472 L CA -0.189 54.514 54.840 -0.229 0.000 0.810 472 L CB 1.150 43.103 42.059 -0.178 0.000 1.153 472 L HN 0.454 nan 8.230 nan 0.000 0.439 473 I N 2.789 123.279 120.570 -0.133 0.000 2.378 473 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 473 I C -0.235 175.887 176.117 0.008 0.000 0.992 473 I CA -0.417 60.834 61.300 -0.081 0.000 1.154 473 I CB 1.347 39.295 38.000 -0.087 0.000 1.315 473 I HN 0.619 nan 8.210 nan 0.000 0.448 474 H N 7.118 126.128 119.070 -0.099 0.000 2.589 474 H HA 0.463 5.019 4.556 -0.000 0.000 0.335 474 H C -0.953 174.353 175.328 -0.037 0.000 1.019 474 H CA -0.967 55.050 56.048 -0.052 0.000 1.213 474 H CB 1.202 30.942 29.762 -0.037 0.000 1.472 474 H HN 0.557 nan 8.280 nan 0.000 0.508 475 R N 6.006 126.340 120.500 -0.276 0.000 2.198 475 R HA 0.244 4.584 4.340 -0.000 0.000 0.339 475 R C -2.595 173.428 176.300 -0.461 0.000 1.020 475 R CA -1.836 54.078 56.100 -0.311 0.000 0.864 475 R CB 0.960 31.190 30.300 -0.117 0.000 1.105 475 R HN 0.493 nan 8.270 nan 0.000 0.463 476 P HA -0.039 nan 4.420 nan 0.000 0.262 476 P C -0.389 176.853 177.300 -0.096 0.000 1.182 476 P CA 0.308 63.242 63.100 -0.277 0.000 0.761 476 P CB 0.622 32.228 31.700 -0.156 0.000 0.795 477 S N 2.340 118.039 115.700 -0.003 0.000 3.593 477 S HA 0.080 4.550 4.470 -0.000 0.000 0.224 477 S C 0.322 174.925 174.600 0.005 0.000 1.333 477 S CA 0.197 58.407 58.200 0.016 0.000 1.164 477 S CB -1.072 62.157 63.200 0.048 0.000 1.281 477 S HN 0.602 nan 8.310 nan 0.000 0.457 489 G N -0.432 108.341 108.800 -0.044 0.000 3.175 489 G HA2 0.645 4.605 3.960 -0.000 0.000 0.255 489 G HA3 0.645 4.605 3.960 -0.000 0.000 0.255 489 G C -0.988 173.864 174.900 -0.080 0.000 1.352 489 G CA -0.362 44.707 45.100 -0.050 0.000 1.037 489 G HN 0.650 nan 8.290 nan 0.000 0.556 490 E N -0.703 119.451 120.200 -0.078 0.000 2.242 490 E HA 0.429 4.779 4.350 -0.000 0.000 0.275 490 E C -0.743 175.789 176.600 -0.113 0.000 1.002 490 E CA -0.336 56.002 56.400 -0.102 0.000 0.841 490 E CB 2.448 32.103 29.700 -0.076 0.000 1.109 490 E HN 0.160 nan 8.360 nan 0.000 0.394 491 I N 3.254 123.743 120.570 -0.136 0.000 2.354 491 I HA 0.179 4.349 4.170 -0.000 0.000 0.292 491 I C -0.966 175.067 176.117 -0.139 0.000 0.989 491 I CA -0.739 60.476 61.300 -0.142 0.000 1.188 491 I CB 0.922 38.835 38.000 -0.144 0.000 1.342 491 I HN 0.199 nan 8.210 nan 0.000 0.457 492 L N 7.914 129.055 121.223 -0.137 0.000 2.319 492 L HA 0.563 4.903 4.340 -0.000 0.000 0.281 492 L C -0.368 176.448 176.870 -0.090 0.000 1.005 492 L CA -0.412 54.360 54.840 -0.114 0.000 0.828 492 L CB 1.298 43.323 42.059 -0.055 0.000 1.227 492 L HN 0.443 nan 8.230 nan 0.000 0.415 493 L N 3.887 125.035 121.223 -0.125 0.000 2.342 493 L HA 0.597 4.937 4.340 -0.000 0.000 0.271 493 L C -0.259 176.527 176.870 -0.140 0.000 1.008 493 L CA -0.761 54.035 54.840 -0.073 0.000 0.818 493 L CB 2.231 44.238 42.059 -0.085 0.000 1.296 493 L HN 0.320 nan 8.230 nan 0.000 0.427 494 L N 2.501 123.635 121.223 -0.149 0.000 2.292 494 L HA 0.290 4.630 4.340 -0.000 0.000 0.284 494 L C -1.612 175.138 176.870 -0.201 0.000 1.065 494 L CA -1.648 53.050 54.840 -0.237 0.000 0.806 494 L CB 1.122 42.972 42.059 -0.348 0.000 1.175 494 L HN 0.338 nan 8.230 nan 0.000 0.431 495 P HA -0.201 nan 4.420 nan 0.000 0.218 495 P C 1.278 178.436 177.300 -0.236 0.000 1.148 495 P CA 1.016 63.998 63.100 -0.198 0.000 0.822 495 P CB 0.269 31.861 31.700 -0.179 0.000 0.784 496 E N -0.376 119.689 120.200 -0.225 0.000 2.265 496 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 496 E C 1.282 177.714 176.600 -0.279 0.000 0.996 496 E CA 0.790 57.050 56.400 -0.233 0.000 0.832 496 E CB -0.312 29.278 29.700 -0.184 0.000 0.756 496 E HN 0.231 nan 8.360 nan 0.000 0.491 497 L N 0.189 121.270 121.223 -0.237 0.000 2.766 497 L HA 0.234 4.574 4.340 -0.000 0.000 0.242 497 L C 0.165 177.042 176.870 0.010 0.000 1.136 497 L CA -0.344 54.445 54.840 -0.085 0.000 0.933 497 L CB 0.929 42.934 42.059 -0.091 0.000 1.241 497 L HN -0.105 nan 8.230 nan 0.000 0.522 498 S N 0.120 115.708 115.700 -0.186 0.000 2.525 498 S HA 0.661 5.131 4.470 -0.000 0.000 0.290 498 S C -0.676 173.725 174.600 -0.330 0.000 1.152 498 S CA -0.323 57.831 58.200 -0.077 0.000 1.072 498 S CB 1.176 64.344 63.200 -0.054 0.000 1.027 498 S HN -0.060 nan 8.310 nan 0.000 0.500 499 F N 1.240 121.197 119.950 0.013 0.000 2.546 499 F HA 0.529 5.056 4.527 -0.000 0.000 0.320 499 F C 0.529 176.326 175.800 -0.005 0.000 1.076 499 F CA -1.089 56.913 58.000 0.003 0.000 0.928 499 F CB 1.127 40.128 39.000 0.002 0.000 1.189 499 F HN 0.274 nan 8.300 nan 0.000 0.465 500 M N 0.870 120.563 119.600 0.156 0.000 2.159 500 M HA 0.407 4.887 4.480 -0.000 0.000 0.293 500 M C -0.059 176.285 176.300 0.074 0.000 1.186 500 M CA -0.050 55.297 55.300 0.080 0.000 1.073 500 M CB 1.042 33.669 32.600 0.045 0.000 1.419 500 M HN 0.630 nan 8.290 nan 0.000 0.490 501 T N 0.000 114.576 114.554 0.037 0.000 3.816 501 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 501 T CA 0.000 62.111 62.100 0.019 0.000 1.349 501 T CB 0.000 68.869 68.868 0.002 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658