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 2vsv_1_B DATA FIRST_RESID -22 DATA SEQUENCE MHHHHHHSSG VDLGTENLYF QSMXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXPRSI RFTAEEGDLG DATA SEQUENCE FTLRGNAPVQ VHFLDPYCSA SVAGAREGDY IVSIQLVDCK WLTLSEVMKL DATA SEQUENCE LKSFGEDEIE MKVVSLL 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 -22 M HA 0.000 nan 4.480 nan 0.000 0.227 -22 M C 0.000 176.370 176.300 0.118 0.000 1.140 -22 M CA 0.000 55.345 55.300 0.075 0.000 0.988 -22 M CB 0.000 32.642 32.600 0.071 0.000 1.302 -21 H N 2.196 121.261 119.070 -0.007 0.000 2.722 -21 H HA 0.629 5.186 4.556 0.002 0.000 0.328 -21 H C -0.890 174.378 175.328 -0.100 0.000 1.067 -21 H CA 0.870 56.932 56.048 0.024 0.000 1.447 -21 H CB 0.217 29.986 29.762 0.011 0.000 1.469 -21 H HN 0.692 nan 8.280 nan 0.000 0.544 -20 H N 2.242 120.929 119.070 -0.638 0.000 2.569 -20 H HA 0.211 4.768 4.556 0.002 0.000 0.357 -20 H C -0.712 174.093 175.328 -0.872 0.000 1.153 -20 H CA -0.814 54.870 56.048 -0.606 0.000 1.193 -20 H CB 0.813 30.270 29.762 -0.508 0.000 1.602 -20 H HN 0.727 nan 8.280 nan 0.000 0.523 -19 H N 2.055 120.849 119.070 -0.461 0.000 2.646 -19 H HA 0.180 4.737 4.556 0.002 0.000 0.325 -19 H C -0.642 174.443 175.328 -0.405 0.000 1.075 -19 H CA -0.078 55.789 56.048 -0.301 0.000 1.421 -19 H CB 0.291 29.995 29.762 -0.095 0.000 1.461 -19 H HN 0.567 nan 8.280 nan 0.000 0.525 -18 H N 4.418 123.105 119.070 -0.639 0.000 2.595 -18 H HA 0.069 4.626 4.556 0.002 0.000 0.313 -18 H C -0.520 174.265 175.328 -0.904 0.000 1.023 -18 H CA -0.614 55.098 56.048 -0.561 0.000 1.218 -18 H CB 0.348 29.892 29.762 -0.363 0.000 1.403 -18 H HN 0.737 nan 8.280 nan 0.000 0.477 -17 H N 4.681 123.454 119.070 -0.494 0.000 3.157 -17 H HA 0.193 4.750 4.556 0.002 0.000 0.260 -17 H C -0.458 174.763 175.328 -0.178 0.000 1.232 -17 H CA 0.092 55.958 56.048 -0.304 0.000 1.488 -17 H CB -0.376 29.367 29.762 -0.033 0.000 1.548 -17 H HN 0.778 nan 8.280 nan 0.000 0.487 -16 H N 0.227 119.110 119.070 -0.312 0.000 2.917 -16 H HA 0.314 4.871 4.556 0.002 0.000 0.299 -16 H C -0.627 174.581 175.328 -0.199 0.000 1.418 -16 H CA -0.728 55.164 56.048 -0.259 0.000 1.138 -16 H CB -0.265 29.420 29.762 -0.127 0.000 1.830 -16 H HN 0.452 nan 8.280 nan 0.000 0.514 -15 S N 0.069 115.826 115.700 0.095 0.000 2.569 -15 S HA 0.112 4.583 4.470 0.002 0.000 0.274 -15 S C 0.513 175.197 174.600 0.141 0.000 1.353 -15 S CA -0.167 58.068 58.200 0.058 0.000 1.023 -15 S CB 0.451 63.657 63.200 0.009 0.000 0.876 -15 S HN 1.006 nan 8.310 nan 0.000 0.540 -14 S N 1.646 117.389 115.700 0.072 0.000 2.481 -14 S HA 0.323 4.794 4.470 0.002 0.000 0.282 -14 S C 1.480 176.114 174.600 0.058 0.000 1.243 -14 S CA -0.284 57.964 58.200 0.079 0.000 1.078 -14 S CB -0.271 62.957 63.200 0.047 0.000 0.916 -14 S HN 0.989 nan 8.310 nan 0.000 0.495 -13 G N 3.986 112.833 108.800 0.077 0.000 2.432 -13 G HA2 -0.119 3.842 3.960 0.002 0.000 0.219 -13 G HA3 -0.119 3.842 3.960 0.002 0.000 0.219 -13 G C 1.236 176.145 174.900 0.015 0.000 1.135 -13 G CA 0.857 45.966 45.100 0.014 0.000 0.767 -13 G HN 0.669 nan 8.290 nan 0.000 0.550 -12 V N 1.064 120.998 119.914 0.033 0.000 2.379 -12 V HA -0.110 4.011 4.120 0.002 0.000 0.245 -12 V C 2.560 178.666 176.094 0.020 0.000 1.044 -12 V CA 1.972 64.288 62.300 0.026 0.000 1.036 -12 V CB -0.324 31.519 31.823 0.033 0.000 0.664 -12 V HN 0.234 nan 8.190 nan 0.000 0.453 -11 D N 0.327 120.738 120.400 0.019 0.000 2.092 -11 D HA -0.160 4.481 4.640 0.002 0.000 0.193 -11 D C 2.164 178.469 176.300 0.009 0.000 0.994 -11 D CA 1.418 55.426 54.000 0.012 0.000 0.828 -11 D CB -0.324 40.482 40.800 0.010 0.000 0.963 -11 D HN 0.304 nan 8.370 nan 0.000 0.450 -10 L N 0.349 121.570 121.223 -0.002 0.000 2.017 -10 L HA -0.071 4.270 4.340 0.002 0.000 0.208 -10 L C 2.614 179.479 176.870 -0.008 0.000 1.073 -10 L CA 1.485 56.314 54.840 -0.018 0.000 0.745 -10 L CB -0.889 41.143 42.059 -0.045 0.000 0.894 -10 L HN 0.107 nan 8.230 nan 0.000 0.432 -9 G N -0.267 108.530 108.800 -0.005 0.000 2.422 -9 G HA2 -0.277 3.684 3.960 0.002 0.000 0.218 -9 G HA3 -0.277 3.684 3.960 0.002 0.000 0.218 -9 G C 1.663 176.582 174.900 0.033 0.000 1.146 -9 G CA 1.367 46.469 45.100 0.004 0.000 0.769 -9 G HN 0.475 nan 8.290 nan 0.000 0.547 -8 T N -1.542 113.035 114.554 0.039 0.000 2.985 -8 T HA 0.067 4.418 4.350 0.002 0.000 0.266 -8 T C 1.950 176.712 174.700 0.105 0.000 1.076 -8 T CA 1.386 63.523 62.100 0.061 0.000 1.135 -8 T CB 0.022 68.915 68.868 0.041 0.000 0.890 -8 T HN 0.444 nan 8.240 nan 0.000 0.480 -7 E N 1.361 121.619 120.200 0.096 0.000 2.072 -7 E HA -0.181 4.170 4.350 0.002 0.000 0.191 -7 E C 1.978 178.746 176.600 0.279 0.000 0.985 -7 E CA 1.047 57.553 56.400 0.176 0.000 0.801 -7 E CB -0.105 29.665 29.700 0.117 0.000 0.750 -7 E HN 0.378 nan 8.360 nan 0.000 0.452 -6 N N 0.697 119.474 118.700 0.128 0.000 2.104 -6 N HA -0.175 4.566 4.740 0.002 0.000 0.190 -6 N C 1.762 177.375 175.510 0.173 0.000 1.024 -6 N CA 0.708 53.812 53.050 0.090 0.000 0.853 -6 N CB -0.369 38.117 38.487 -0.000 0.000 1.008 -6 N HN 0.161 nan 8.380 nan 0.000 0.424 -5 L N -0.019 121.295 121.223 0.152 0.000 2.056 -5 L HA -0.113 4.228 4.340 0.002 0.000 0.207 -5 L C 2.063 179.039 176.870 0.175 0.000 1.078 -5 L CA 1.366 56.285 54.840 0.132 0.000 0.749 -5 L CB -0.944 41.175 42.059 0.100 0.000 0.901 -5 L HN 0.151 nan 8.230 nan 0.000 0.433 -4 Y N -0.873 119.484 120.300 0.095 0.000 2.097 -4 Y HA -0.344 4.208 4.550 0.002 0.000 0.282 -4 Y C 2.369 178.305 175.900 0.060 0.000 1.152 -4 Y CA 2.001 60.138 58.100 0.062 0.000 1.136 -4 Y CB -0.658 37.835 38.460 0.056 0.000 0.975 -4 Y HN 0.172 nan 8.280 nan 0.000 0.498 -3 F N 0.260 120.268 119.950 0.096 0.000 2.091 -3 F HA -0.348 4.179 4.527 0.001 0.000 0.299 -3 F C 2.459 178.223 175.800 -0.059 0.000 1.103 -3 F CA 2.002 60.004 58.000 0.004 0.000 1.228 -3 F CB -0.373 38.648 39.000 0.036 0.000 0.984 -3 F HN 0.151 nan 8.300 nan 0.000 0.477 -2 Q N -0.873 119.022 119.800 0.158 0.000 2.311 -2 Q HA -0.037 4.304 4.340 0.002 0.000 0.203 -2 Q C 2.121 178.122 176.000 0.001 0.000 0.954 -2 Q CA 1.127 56.970 55.803 0.066 0.000 0.885 -2 Q CB -0.269 28.505 28.738 0.061 0.000 0.963 -2 Q HN 0.317 nan 8.270 nan 0.000 0.471 -1 S N -0.681 114.990 115.700 -0.048 0.000 2.497 -1 S HA 0.155 4.626 4.470 0.002 0.000 0.221 -1 S C 1.003 175.500 174.600 -0.172 0.000 1.037 -1 S CA -0.004 58.142 58.200 -0.089 0.000 0.920 -1 S CB 0.430 63.589 63.200 -0.068 0.000 0.800 -1 S HN 0.177 nan 8.310 nan 0.000 0.505 515 R N -0.062 120.392 120.500 -0.076 0.000 2.670 515 R HA 0.857 5.198 4.340 0.002 0.000 0.289 515 R C -0.606 175.671 176.300 -0.037 0.000 0.965 515 R CA -0.769 55.292 56.100 -0.064 0.000 0.899 515 R CB 1.959 32.221 30.300 -0.062 0.000 1.173 515 R HN 0.255 nan 8.270 nan 0.000 0.456 516 S N 3.340 119.026 115.700 -0.023 0.000 2.474 516 S HA 0.340 4.811 4.470 0.002 0.000 0.276 516 S C -0.056 174.552 174.600 0.012 0.000 1.227 516 S CA -0.717 57.483 58.200 0.000 0.000 1.050 516 S CB 0.215 63.417 63.200 0.004 0.000 0.939 516 S HN 0.471 nan 8.310 nan 0.000 0.490 517 I N 5.974 126.568 120.570 0.040 0.000 2.382 517 I HA 0.411 4.582 4.170 0.002 0.000 0.285 517 I C 0.308 176.549 176.117 0.206 0.000 1.007 517 I CA -0.358 60.987 61.300 0.074 0.000 1.142 517 I CB 1.279 39.277 38.000 -0.003 0.000 1.289 517 I HN 0.607 nan 8.210 nan 0.000 0.453 518 R N 6.937 127.541 120.500 0.173 0.000 2.338 518 R HA 0.743 5.084 4.340 0.002 0.000 0.317 518 R C -0.939 175.508 176.300 0.245 0.000 0.968 518 R CA -0.434 55.754 56.100 0.147 0.000 0.849 518 R CB 1.786 32.117 30.300 0.052 0.000 1.128 518 R HN 0.591 nan 8.270 nan 0.000 0.448 519 F N -1.404 118.527 119.950 -0.032 0.000 2.779 519 F HA 0.611 5.139 4.527 0.001 0.000 0.316 519 F C -1.174 174.619 175.800 -0.011 0.000 1.164 519 F CA -1.052 56.944 58.000 -0.007 0.000 0.924 519 F CB 1.677 40.687 39.000 0.017 0.000 1.348 519 F HN 0.365 nan 8.300 nan 0.000 0.467 520 T N -0.690 113.915 114.554 0.086 0.000 2.900 520 T HA 0.782 5.133 4.350 0.002 0.000 0.295 520 T C -0.908 173.873 174.700 0.134 0.000 1.044 520 T CA -0.441 61.647 62.100 -0.020 0.000 0.995 520 T CB 1.554 70.431 68.868 0.016 0.000 1.072 520 T HN 1.349 nan 8.240 nan 0.000 0.473 521 A N 1.472 124.329 122.820 0.063 0.000 2.774 521 A HA 0.672 4.993 4.320 0.002 0.000 0.326 521 A C 0.756 178.376 177.584 0.060 0.000 1.478 521 A CA -0.274 51.819 52.037 0.093 0.000 1.099 521 A CB -1.270 17.765 19.000 0.057 0.000 1.148 521 A HN 1.313 nan 8.150 nan 0.000 0.519 522 E N 1.284 121.526 120.200 0.070 0.000 2.585 522 E HA 0.388 4.739 4.350 0.002 0.000 0.252 522 E C 0.868 177.491 176.600 0.039 0.000 0.981 522 E CA 1.144 57.575 56.400 0.050 0.000 0.943 522 E CB -1.105 28.627 29.700 0.055 0.000 0.923 522 E HN 2.238 nan 8.360 nan 0.000 0.486 523 E N 0.741 120.959 120.200 0.029 0.000 3.070 523 E HA -0.028 4.323 4.350 0.002 0.000 0.285 523 E C 2.104 178.717 176.600 0.021 0.000 0.972 523 E CA 1.758 58.172 56.400 0.022 0.000 0.915 523 E CB -2.538 27.174 29.700 0.019 0.000 1.466 523 E HN 2.630 nan 8.360 nan 0.000 0.432 524 G N -0.873 107.942 108.800 0.024 0.000 2.184 524 G HA2 -0.253 3.708 3.960 0.002 0.000 0.264 524 G HA3 -0.253 3.708 3.960 0.002 0.000 0.264 524 G C 0.282 175.190 174.900 0.013 0.000 0.975 524 G CA 0.959 46.072 45.100 0.021 0.000 0.642 524 G HN 1.413 nan 8.290 nan 0.000 0.536 525 D N 0.217 120.629 120.400 0.020 0.000 2.352 525 D HA 0.400 5.041 4.640 0.002 0.000 0.245 525 D C 1.444 177.754 176.300 0.016 0.000 1.224 525 D CA -0.500 53.511 54.000 0.017 0.000 0.879 525 D CB 0.778 41.599 40.800 0.035 0.000 1.057 525 D HN 0.070 nan 8.370 nan 0.000 0.491 526 L N 4.063 125.252 121.223 -0.056 0.000 2.179 526 L HA 0.174 4.515 4.340 0.002 0.000 0.208 526 L C 1.834 178.624 176.870 -0.134 0.000 1.096 526 L CA 1.660 56.407 54.840 -0.156 0.000 0.779 526 L CB -0.208 41.578 42.059 -0.456 0.000 0.922 526 L HN 0.754 nan 8.230 nan 0.000 0.443 527 G N -1.570 107.209 108.800 -0.035 0.000 2.176 527 G HA2 -0.300 3.661 3.960 0.002 0.000 0.253 527 G HA3 -0.300 3.661 3.960 0.002 0.000 0.253 527 G C 0.289 175.334 174.900 0.241 0.000 0.979 527 G CA 0.356 45.541 45.100 0.143 0.000 0.641 527 G HN 0.534 nan 8.290 nan 0.000 0.530 528 F N -0.402 119.622 119.950 0.124 0.000 2.613 528 F HA 0.825 5.353 4.527 0.001 0.000 0.310 528 F C 0.112 176.039 175.800 0.211 0.000 1.085 528 F CA -0.772 57.297 58.000 0.115 0.000 0.945 528 F CB 0.842 39.797 39.000 -0.075 0.000 1.298 528 F HN 0.351 nan 8.300 nan 0.000 0.455 529 T N 0.034 114.876 114.554 0.480 0.000 2.912 529 T HA 0.821 5.172 4.350 0.002 0.000 0.280 529 T C -0.713 174.194 174.700 0.346 0.000 0.989 529 T CA -0.758 61.534 62.100 0.321 0.000 0.995 529 T CB 1.644 70.684 68.868 0.287 0.000 1.077 529 T HN 0.751 nan 8.240 nan 0.000 0.531 530 L N 0.169 121.527 121.223 0.225 0.000 2.333 530 L HA 0.778 5.119 4.340 0.002 0.000 0.263 530 L C -0.064 176.859 176.870 0.088 0.000 1.014 530 L CA -1.204 53.746 54.840 0.182 0.000 0.820 530 L CB 2.372 44.529 42.059 0.163 0.000 1.352 530 L HN 0.768 nan 8.230 nan 0.000 0.421 531 R N 0.359 120.887 120.500 0.046 0.000 2.643 531 R HA 0.636 4.977 4.340 0.002 0.000 0.269 531 R C -0.492 175.808 176.300 -0.000 0.000 1.037 531 R CA 0.292 56.375 56.100 -0.030 0.000 0.894 531 R CB 2.178 32.388 30.300 -0.149 0.000 1.238 531 R HN 0.846 nan 8.270 nan 0.000 0.459 532 G N 2.018 110.816 108.800 -0.004 0.000 2.796 532 G HA2 -0.233 3.728 3.960 0.002 0.000 0.226 532 G HA3 -0.233 3.728 3.960 0.002 0.000 0.226 532 G C -1.436 173.486 174.900 0.038 0.000 1.381 532 G CA -0.461 44.651 45.100 0.021 0.000 0.867 532 G HN 0.645 nan 8.290 nan 0.000 0.552 533 N N 0.152 118.876 118.700 0.040 0.000 2.235 533 N HA 0.640 5.381 4.740 0.002 0.000 0.293 533 N C 0.311 175.833 175.510 0.020 0.000 1.083 533 N CA 0.405 53.478 53.050 0.039 0.000 0.801 533 N CB 1.834 40.344 38.487 0.039 0.000 1.559 533 N HN 2.261 nan 8.380 nan 0.000 0.472 534 A N 0.955 123.780 122.820 0.008 0.000 2.303 534 A HA -0.127 4.194 4.320 0.002 0.000 0.286 534 A C -2.328 175.157 177.584 -0.166 0.000 1.429 534 A CA -0.129 51.865 52.037 -0.071 0.000 0.738 534 A CB -1.632 17.353 19.000 -0.025 0.000 1.149 534 A HN 0.472 nan 8.150 nan 0.000 0.364 535 P HA 0.602 nan 4.420 nan 0.000 0.281 535 P C 0.038 177.390 177.300 0.087 0.000 1.264 535 P CA -0.544 62.542 63.100 -0.024 0.000 0.824 535 P CB 1.135 32.827 31.700 -0.013 0.000 1.092 536 V N 1.107 121.074 119.914 0.088 0.000 2.732 536 V HA 0.206 4.327 4.120 0.002 0.000 0.297 536 V C 0.633 176.777 176.094 0.083 0.000 1.060 536 V CA -0.070 62.283 62.300 0.090 0.000 1.038 536 V CB 0.486 32.361 31.823 0.086 0.000 1.003 536 V HN 0.564 nan 8.190 nan 0.000 0.481 537 Q N 1.974 121.788 119.800 0.024 0.000 2.312 537 Q HA 0.514 4.855 4.340 0.002 0.000 0.263 537 Q C -1.090 174.881 176.000 -0.048 0.000 0.995 537 Q CA -0.690 55.044 55.803 -0.116 0.000 0.853 537 Q CB 2.087 30.704 28.738 -0.201 0.000 1.300 537 Q HN 0.618 nan 8.270 nan 0.000 0.448 538 V N 4.156 123.993 119.914 -0.128 0.000 2.540 538 V HA -0.041 4.080 4.120 0.002 0.000 0.297 538 V C 0.218 176.304 176.094 -0.013 0.000 1.024 538 V CA 0.670 62.908 62.300 -0.103 0.000 1.105 538 V CB 0.532 32.146 31.823 -0.349 0.000 0.938 538 V HN 0.854 nan 8.190 nan 0.000 0.482 539 H N 4.644 123.712 119.070 -0.003 0.000 4.112 539 H HA 0.345 4.903 4.556 0.003 0.000 0.171 539 H C 0.209 175.563 175.328 0.044 0.000 1.324 539 H CA -0.171 55.886 56.048 0.014 0.000 1.445 539 H CB 0.089 29.888 29.762 0.063 0.000 1.557 539 H HN 0.475 nan 8.280 nan 0.000 0.421 540 F N 2.037 121.984 119.950 -0.005 0.000 2.572 540 F HA 0.348 4.876 4.527 0.002 0.000 0.370 540 F C -0.987 174.835 175.800 0.037 0.000 1.103 540 F CA -0.231 57.748 58.000 -0.035 0.000 1.286 540 F CB 0.281 39.306 39.000 0.043 0.000 1.105 540 F HN 0.241 nan 8.300 nan 0.000 0.583 541 L N 6.744 127.228 121.223 -1.231 0.000 2.482 541 L HA 0.322 4.663 4.340 0.002 0.000 0.269 541 L C -1.395 174.849 176.870 -1.044 0.000 0.967 541 L CA -0.592 53.712 54.840 -0.893 0.000 0.851 541 L CB 1.176 42.957 42.059 -0.464 0.000 1.242 541 L HN 0.671 nan 8.230 nan 0.000 0.404 542 D N 6.854 126.804 120.400 -0.751 0.000 2.371 542 D HA 0.205 4.846 4.640 0.002 0.000 0.256 542 D C -1.746 174.441 176.300 -0.188 0.000 1.193 542 D CA -1.660 52.184 54.000 -0.259 0.000 0.881 542 D CB 1.738 42.609 40.800 0.119 0.000 1.143 542 D HN 0.427 nan 8.370 nan 0.000 0.473 543 P HA -0.123 nan 4.420 nan 0.000 0.226 543 P C 0.662 177.769 177.300 -0.323 0.000 1.153 543 P CA 0.817 63.723 63.100 -0.324 0.000 0.777 543 P CB 0.027 31.467 31.700 -0.433 0.000 0.794 544 Y N 0.189 120.473 120.300 -0.026 0.000 2.544 544 Y HA 0.021 4.572 4.550 0.001 0.000 0.286 544 Y C 2.072 177.977 175.900 0.009 0.000 1.141 544 Y CA -0.402 57.696 58.100 -0.002 0.000 1.299 544 Y CB -1.241 37.228 38.460 0.016 0.000 1.030 544 Y HN 0.079 nan 8.280 nan 0.000 0.543 545 C N 0.147 119.522 119.300 0.126 0.000 2.649 545 C HA 0.257 4.718 4.460 0.002 0.000 0.377 545 C C 2.235 177.269 174.990 0.074 0.000 1.321 545 C CA -0.128 58.958 59.018 0.113 0.000 2.368 545 C CB 0.820 28.633 27.740 0.122 0.000 2.597 545 C HN 0.565 nan 8.230 nan 0.000 0.678 546 S N 2.010 117.779 115.700 0.115 0.000 2.383 546 S HA -0.088 4.383 4.470 0.002 0.000 0.227 546 S C 1.940 176.574 174.600 0.057 0.000 1.026 546 S CA 1.235 59.506 58.200 0.119 0.000 0.981 546 S CB -0.948 62.367 63.200 0.191 0.000 0.818 546 S HN 1.462 nan 8.310 nan 0.000 0.472 547 A N 1.604 124.397 122.820 -0.045 0.000 1.908 547 A HA -0.050 4.271 4.320 0.002 0.000 0.218 547 A C 2.460 179.871 177.584 -0.289 0.000 1.181 547 A CA 1.957 53.748 52.037 -0.411 0.000 0.627 547 A CB -1.379 17.189 19.000 -0.721 0.000 0.818 547 A HN 0.579 nan 8.150 nan 0.000 0.445 548 S N -0.730 114.856 115.700 -0.191 0.000 2.355 548 S HA -0.118 4.353 4.470 0.002 0.000 0.222 548 S C 1.902 176.422 174.600 -0.133 0.000 1.031 548 S CA 1.520 59.607 58.200 -0.188 0.000 0.993 548 S CB -0.496 62.598 63.200 -0.175 0.000 0.859 548 S HN 0.297 nan 8.310 nan 0.000 0.453 549 V N 2.127 121.994 119.914 -0.077 0.000 2.469 549 V HA -0.160 3.961 4.120 0.002 0.000 0.251 549 V C 2.656 178.725 176.094 -0.042 0.000 1.064 549 V CA 1.770 64.043 62.300 -0.045 0.000 1.066 549 V CB -1.168 30.655 31.823 -0.001 0.000 0.667 549 V HN 0.613 nan 8.190 nan 0.000 0.461 550 A N -0.961 121.831 122.820 -0.047 0.000 2.167 550 A HA 0.347 4.668 4.320 0.002 0.000 0.214 550 A C 1.955 179.497 177.584 -0.069 0.000 1.151 550 A CA 1.254 53.271 52.037 -0.034 0.000 0.735 550 A CB -0.297 18.704 19.000 0.002 0.000 0.802 550 A HN 1.196 nan 8.150 nan 0.000 0.467 551 G N -2.454 106.280 108.800 -0.110 0.000 2.168 551 G HA2 0.187 4.148 3.960 0.002 0.000 0.197 551 G HA3 0.187 4.148 3.960 0.002 0.000 0.197 551 G C 0.403 175.207 174.900 -0.160 0.000 0.997 551 G CA 0.090 45.122 45.100 -0.113 0.000 0.658 551 G HN 1.491 nan 8.290 nan 0.000 0.513 552 A N 0.136 122.814 122.820 -0.237 0.000 2.520 552 A HA 0.649 4.970 4.320 0.002 0.000 0.235 552 A C 0.736 178.146 177.584 -0.290 0.000 1.065 552 A CA 1.159 53.004 52.037 -0.321 0.000 0.764 552 A CB 0.370 19.055 19.000 -0.524 0.000 1.002 552 A HN 1.234 nan 8.150 nan 0.000 0.502 553 R N 0.894 121.226 120.500 -0.281 0.000 2.808 553 R HA 0.447 4.788 4.340 0.002 0.000 0.272 553 R C -0.985 175.150 176.300 -0.274 0.000 0.995 553 R CA -0.973 54.976 56.100 -0.252 0.000 0.917 553 R CB 1.302 31.491 30.300 -0.185 0.000 1.217 553 R HN 0.937 nan 8.270 nan 0.000 0.471 554 E N 0.503 120.549 120.200 -0.257 0.000 2.502 554 E HA 0.300 4.651 4.350 0.002 0.000 0.261 554 E C 1.332 177.797 176.600 -0.224 0.000 0.974 554 E CA 1.694 57.946 56.400 -0.247 0.000 0.936 554 E CB 0.153 29.707 29.700 -0.244 0.000 0.926 554 E HN 0.949 nan 8.360 nan 0.000 0.459 555 G N 2.554 111.214 108.800 -0.232 0.000 2.253 555 G HA2 -0.289 3.672 3.960 0.002 0.000 0.251 555 G HA3 -0.289 3.672 3.960 0.002 0.000 0.251 555 G C -0.158 174.446 174.900 -0.493 0.000 0.998 555 G CA 0.059 44.979 45.100 -0.299 0.000 0.621 555 G HN 0.583 nan 8.290 nan 0.000 0.524 556 D N 0.353 120.531 120.400 -0.370 0.000 2.472 556 D HA 0.380 5.021 4.640 0.002 0.000 0.237 556 D C 0.308 176.359 176.300 -0.416 0.000 1.141 556 D CA 0.504 54.305 54.000 -0.331 0.000 0.875 556 D CB 0.174 40.829 40.800 -0.241 0.000 1.192 556 D HN 0.341 nan 8.370 nan 0.000 0.450 557 Y N 0.781 121.030 120.300 -0.085 0.000 2.320 557 Y HA 0.365 4.915 4.550 0.001 0.000 0.334 557 Y C 0.642 176.498 175.900 -0.073 0.000 1.055 557 Y CA -0.771 57.286 58.100 -0.072 0.000 1.143 557 Y CB 0.750 39.165 38.460 -0.075 0.000 1.193 557 Y HN 0.132 nan 8.280 nan 0.000 0.477 558 I N 4.221 124.838 120.570 0.079 0.000 2.337 558 I HA 0.077 4.248 4.170 0.002 0.000 0.291 558 I C 0.827 176.975 176.117 0.052 0.000 1.046 558 I CA -0.205 61.123 61.300 0.046 0.000 1.324 558 I CB 0.784 38.819 38.000 0.059 0.000 1.409 558 I HN 0.652 nan 8.210 nan 0.000 0.494 559 V N 1.823 121.757 119.914 0.033 0.000 3.523 559 V HA 0.290 4.411 4.120 0.002 0.000 0.255 559 V C 0.578 176.693 176.094 0.035 0.000 1.226 559 V CA 0.362 62.670 62.300 0.013 0.000 1.092 559 V CB -0.158 31.658 31.823 -0.012 0.000 0.817 559 V HN 0.730 nan 8.190 nan 0.000 0.458 560 S N -0.521 115.208 115.700 0.048 0.000 2.547 560 S HA 0.771 5.242 4.470 0.002 0.000 0.270 560 S C -1.284 173.362 174.600 0.077 0.000 1.150 560 S CA -0.670 57.569 58.200 0.066 0.000 0.850 560 S CB 2.078 65.311 63.200 0.056 0.000 1.118 560 S HN 0.209 nan 8.310 nan 0.000 0.461 561 I N 2.634 123.263 120.570 0.099 0.000 2.410 561 I HA 0.356 4.527 4.170 0.002 0.000 0.286 561 I C 0.531 176.727 176.117 0.132 0.000 1.009 561 I CA -0.438 60.928 61.300 0.110 0.000 1.111 561 I CB 1.402 39.501 38.000 0.164 0.000 1.262 561 I HN 0.924 nan 8.210 nan 0.000 0.443 562 Q N 3.620 123.481 119.800 0.102 0.000 2.059 562 Q HA -0.274 4.067 4.340 0.002 0.000 0.424 562 Q C 0.326 176.375 176.000 0.082 0.000 0.752 562 Q CA 1.679 57.543 55.803 0.101 0.000 0.867 562 Q CB -0.634 28.197 28.738 0.154 0.000 3.364 562 Q HN 0.636 nan 8.270 nan 0.000 0.848 563 L N 0.863 122.134 121.223 0.080 0.000 2.791 563 L HA 0.264 4.605 4.340 0.002 0.000 0.239 563 L C -0.325 176.586 176.870 0.068 0.000 1.203 563 L CA -0.395 54.482 54.840 0.063 0.000 1.002 563 L CB 0.732 42.819 42.059 0.048 0.000 1.295 563 L HN 0.097 nan 8.230 nan 0.000 0.504 564 V N 0.064 120.030 119.914 0.086 0.000 2.432 564 V HA 0.138 4.259 4.120 0.002 0.000 0.275 564 V C 0.033 176.185 176.094 0.097 0.000 1.043 564 V CA -0.579 61.775 62.300 0.090 0.000 0.925 564 V CB 1.720 33.605 31.823 0.102 0.000 0.985 564 V HN 0.089 nan 8.190 nan 0.000 0.466 565 D N 3.194 123.655 120.400 0.102 0.000 2.383 565 D HA 0.136 4.777 4.640 0.002 0.000 0.252 565 D C 0.463 176.845 176.300 0.137 0.000 1.166 565 D CA -0.072 54.001 54.000 0.123 0.000 0.879 565 D CB 1.286 42.181 40.800 0.158 0.000 1.164 565 D HN 0.590 nan 8.370 nan 0.000 0.462 566 C N 3.948 123.316 119.300 0.113 0.000 3.038 566 C HA 0.185 4.646 4.460 0.002 0.000 0.279 566 C C 2.117 177.145 174.990 0.063 0.000 1.276 566 C CA -0.458 58.622 59.018 0.102 0.000 1.697 566 C CB -0.422 27.372 27.740 0.089 0.000 2.032 566 C HN 0.675 nan 8.230 nan 0.000 0.636 567 K N 0.556 120.969 120.400 0.020 0.000 2.152 567 K HA -0.161 4.160 4.320 0.002 0.000 0.206 567 K C 0.776 177.129 176.600 -0.412 0.000 1.048 567 K CA 1.614 57.757 56.287 -0.240 0.000 0.933 567 K CB -0.054 32.222 32.500 -0.373 0.000 0.721 567 K HN 0.626 nan 8.250 nan 0.000 0.447 568 W N 0.906 122.220 121.300 0.023 0.000 3.123 568 W HA 0.271 4.932 4.660 0.001 0.000 0.383 568 W C -0.199 176.337 176.519 0.028 0.000 1.102 568 W CA -0.561 56.797 57.345 0.021 0.000 1.865 568 W CB 0.081 29.550 29.460 0.015 0.000 1.111 568 W HN -0.161 nan 8.180 nan 0.000 0.621 569 L N 1.473 122.802 121.223 0.176 0.000 2.375 569 L HA 0.383 4.724 4.340 0.002 0.000 0.271 569 L C 1.341 178.270 176.870 0.098 0.000 1.107 569 L CA -0.549 54.372 54.840 0.135 0.000 0.806 569 L CB 0.842 42.972 42.059 0.118 0.000 1.146 569 L HN -0.089 nan 8.230 nan 0.000 0.447 570 T N -1.010 113.597 114.554 0.089 0.000 2.788 570 T HA 0.094 4.445 4.350 0.002 0.000 0.287 570 T C 1.027 175.767 174.700 0.068 0.000 1.007 570 T CA -0.650 61.492 62.100 0.070 0.000 1.005 570 T CB 0.981 69.886 68.868 0.061 0.000 1.012 570 T HN 0.479 nan 8.240 nan 0.000 0.530 571 L N 1.398 122.656 121.223 0.058 0.000 2.013 571 L HA -0.073 4.268 4.340 0.002 0.000 0.212 571 L C 2.825 179.731 176.870 0.060 0.000 1.073 571 L CA 2.525 57.400 54.840 0.059 0.000 0.753 571 L CB -1.384 40.702 42.059 0.045 0.000 0.890 571 L HN 0.937 nan 8.230 nan 0.000 0.432 572 S N -0.998 114.733 115.700 0.051 0.000 2.368 572 S HA -0.222 4.249 4.470 0.002 0.000 0.225 572 S C 1.874 176.507 174.600 0.055 0.000 1.030 572 S CA 1.586 59.814 58.200 0.046 0.000 0.999 572 S CB -0.336 62.886 63.200 0.038 0.000 0.844 572 S HN 0.668 nan 8.310 nan 0.000 0.459 573 E N 0.022 120.258 120.200 0.061 0.000 2.077 573 E HA -0.094 4.257 4.350 0.002 0.000 0.193 573 E C 2.162 178.812 176.600 0.084 0.000 0.989 573 E CA 1.424 57.865 56.400 0.069 0.000 0.800 573 E CB -0.211 29.533 29.700 0.073 0.000 0.746 573 E HN 0.378 nan 8.360 nan 0.000 0.452 574 V N 1.231 121.200 119.914 0.093 0.000 2.358 574 V HA -0.281 3.840 4.120 0.002 0.000 0.246 574 V C 2.287 178.452 176.094 0.118 0.000 1.047 574 V CA 1.642 64.011 62.300 0.114 0.000 1.035 574 V CB -0.394 31.500 31.823 0.119 0.000 0.658 574 V HN 0.308 nan 8.190 nan 0.000 0.452 575 M N -0.578 119.079 119.600 0.095 0.000 2.080 575 M HA -0.260 4.221 4.480 0.002 0.000 0.260 575 M C 2.299 178.646 176.300 0.078 0.000 1.068 575 M CA 2.047 57.395 55.300 0.079 0.000 1.109 575 M CB -0.503 32.129 32.600 0.055 0.000 1.342 575 M HN 0.220 nan 8.290 nan 0.000 0.405 576 K N 0.305 120.748 120.400 0.071 0.000 2.057 576 K HA -0.096 4.225 4.320 0.002 0.000 0.207 576 K C 1.870 178.518 176.600 0.081 0.000 1.049 576 K CA 1.138 57.462 56.287 0.061 0.000 0.931 576 K CB -0.283 32.245 32.500 0.046 0.000 0.714 576 K HN 0.286 nan 8.250 nan 0.000 0.440 577 L N 0.795 122.082 121.223 0.108 0.000 1.989 577 L HA -0.250 4.091 4.340 0.002 0.000 0.211 577 L C 2.296 179.331 176.870 0.275 0.000 1.071 577 L CA 1.367 56.303 54.840 0.159 0.000 0.749 577 L CB -0.471 41.698 42.059 0.183 0.000 0.890 577 L HN 0.177 nan 8.230 nan 0.000 0.431 578 L N -0.509 120.863 121.223 0.248 0.000 2.093 578 L HA -0.220 4.121 4.340 0.002 0.000 0.208 578 L C 2.598 179.614 176.870 0.244 0.000 1.085 578 L CA 1.201 56.204 54.840 0.272 0.000 0.755 578 L CB -0.484 41.673 42.059 0.163 0.000 0.904 578 L HN 0.203 nan 8.230 nan 0.000 0.435 579 K N 0.287 120.772 120.400 0.142 0.000 2.147 579 K HA -0.194 4.127 4.320 0.002 0.000 0.205 579 K C 2.344 178.998 176.600 0.090 0.000 1.049 579 K CA 1.448 57.790 56.287 0.092 0.000 0.936 579 K CB -0.079 32.452 32.500 0.051 0.000 0.722 579 K HN 0.338 nan 8.250 nan 0.000 0.446 580 S N -0.339 115.405 115.700 0.074 0.000 2.440 580 S HA -0.152 4.319 4.470 0.002 0.000 0.238 580 S C 1.629 176.160 174.600 -0.116 0.000 1.010 580 S CA 0.904 59.077 58.200 -0.046 0.000 0.972 580 S CB -0.551 62.573 63.200 -0.128 0.000 0.774 580 S HN 0.329 nan 8.310 nan 0.000 0.501 581 F N 2.353 122.288 119.950 -0.025 0.000 2.615 581 F HA 0.291 4.818 4.527 0.001 0.000 0.297 581 F C 2.231 178.007 175.800 -0.040 0.000 1.124 581 F CA 0.366 58.341 58.000 -0.043 0.000 1.451 581 F CB -0.752 38.202 39.000 -0.077 0.000 1.103 581 F HN 0.499 nan 8.300 nan 0.000 0.569 582 G N 0.776 109.648 108.800 0.121 0.000 2.622 582 G HA2 -0.380 3.581 3.960 0.002 0.000 0.307 582 G HA3 -0.380 3.581 3.960 0.002 0.000 0.307 582 G C 0.844 175.785 174.900 0.068 0.000 1.226 582 G CA 0.635 45.775 45.100 0.067 0.000 0.997 582 G HN 0.389 nan 8.290 nan 0.000 0.551 583 E N 1.412 121.640 120.200 0.047 0.000 2.463 583 E HA 0.157 4.508 4.350 0.002 0.000 0.193 583 E C -0.152 176.468 176.600 0.033 0.000 1.041 583 E CA -0.130 56.290 56.400 0.034 0.000 0.879 583 E CB 0.150 29.865 29.700 0.026 0.000 0.997 583 E HN 0.415 nan 8.360 nan 0.000 0.478 584 D N 1.647 122.084 120.400 0.062 0.000 2.358 584 D HA 0.013 4.654 4.640 0.002 0.000 0.244 584 D C 0.138 176.460 176.300 0.037 0.000 1.163 584 D CA -0.038 54.003 54.000 0.068 0.000 0.945 584 D CB 0.640 41.501 40.800 0.102 0.000 1.152 584 D HN -0.013 nan 8.370 nan 0.000 0.451 585 E N 0.586 120.792 120.200 0.010 0.000 2.480 585 E HA 0.047 4.398 4.350 0.002 0.000 0.258 585 E C -0.461 176.019 176.600 -0.199 0.000 0.984 585 E CA 0.135 56.484 56.400 -0.085 0.000 0.930 585 E CB 0.309 29.988 29.700 -0.033 0.000 0.936 585 E HN 0.271 nan 8.360 nan 0.000 0.466 586 I N 4.080 124.314 120.570 -0.559 0.000 2.412 586 I HA 0.223 4.394 4.170 0.002 0.000 0.296 586 I C 0.165 175.922 176.117 -0.599 0.000 0.987 586 I CA -0.593 60.116 61.300 -0.985 0.000 1.180 586 I CB 1.584 38.672 38.000 -1.520 0.000 1.340 586 I HN 0.456 nan 8.210 nan 0.000 0.455 587 E N 8.472 128.451 120.200 -0.368 0.000 2.165 587 E HA 0.514 4.865 4.350 0.002 0.000 0.266 587 E C -1.406 175.164 176.600 -0.051 0.000 0.889 587 E CA -0.644 55.691 56.400 -0.109 0.000 0.756 587 E CB 1.787 31.468 29.700 -0.032 0.000 1.131 587 E HN 0.663 nan 8.360 nan 0.000 0.411 588 M N 2.020 121.671 119.600 0.085 0.000 2.644 588 M HA 0.593 5.074 4.480 0.002 0.000 0.304 588 M C -1.079 175.257 176.300 0.060 0.000 1.215 588 M CA -0.954 54.401 55.300 0.092 0.000 0.871 588 M CB 2.544 35.242 32.600 0.164 0.000 1.740 588 M HN -0.002 nan 8.290 nan 0.000 0.464 589 K N 1.864 122.286 120.400 0.036 0.000 2.182 589 K HA 0.713 5.034 4.320 0.002 0.000 0.262 589 K C -0.926 175.671 176.600 -0.005 0.000 0.957 589 K CA -0.878 55.413 56.287 0.007 0.000 0.842 589 K CB 2.454 34.954 32.500 0.001 0.000 1.099 589 K HN 0.665 nan 8.250 nan 0.000 0.438 590 V N -0.488 119.407 119.914 -0.030 0.000 3.001 590 V HA 0.761 4.882 4.120 0.002 0.000 0.314 590 V C -0.445 175.632 176.094 -0.027 0.000 1.099 590 V CA -0.962 61.316 62.300 -0.037 0.000 0.989 590 V CB 1.675 33.441 31.823 -0.095 0.000 1.040 590 V HN 0.510 nan 8.190 nan 0.000 0.434 591 V N -0.010 119.914 119.914 0.016 0.000 2.735 591 V HA 0.657 4.778 4.120 0.002 0.000 0.310 591 V C 0.522 176.669 176.094 0.087 0.000 1.061 591 V CA 0.185 62.502 62.300 0.028 0.000 0.913 591 V CB 1.322 33.153 31.823 0.013 0.000 1.005 591 V HN 0.893 nan 8.190 nan 0.000 0.428 592 S N 3.219 118.948 115.700 0.048 0.000 2.478 592 S HA 0.403 4.874 4.470 0.002 0.000 0.222 592 S C 0.340 175.019 174.600 0.131 0.000 1.008 592 S CA 0.396 58.627 58.200 0.050 0.000 0.928 592 S CB -0.323 62.879 63.200 0.002 0.000 0.781 592 S HN 0.623 nan 8.310 nan 0.000 0.518 593 L N 1.781 123.071 121.223 0.111 0.000 2.381 593 L HA 0.540 4.881 4.340 0.002 0.000 0.274 593 L C -0.776 176.085 176.870 -0.015 0.000 0.988 593 L CA -0.665 54.225 54.840 0.084 0.000 0.824 593 L CB 1.861 43.939 42.059 0.031 0.000 1.263 593 L HN 0.109 nan 8.230 nan 0.000 0.410 594 L N 0.000 121.130 121.223 -0.155 0.000 2.949 594 L HA 0.000 4.341 4.340 0.002 0.000 0.249 594 L CA 0.000 54.631 54.840 -0.348 0.000 0.813 594 L CB 0.000 41.535 42.059 -0.874 0.000 0.961 594 L HN 0.000 nan 8.230 nan 0.000 0.502