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 1e28_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.149 176.117 0.053 0.000 1.063 1 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 Q N 2.191 122.036 119.800 0.075 0.000 2.305 2 Q HA 0.648 4.988 4.340 0.001 0.000 0.271 2 Q C -1.311 174.788 176.000 0.165 0.000 1.046 2 Q CA -0.710 55.177 55.803 0.141 0.000 0.798 2 Q CB 2.928 31.721 28.738 0.093 0.000 1.286 2 Q HN 0.237 nan 8.270 nan 0.000 0.435 3 R N 0.942 121.600 120.500 0.263 0.000 2.502 3 R HA 0.352 4.693 4.340 0.001 0.000 0.300 3 R C -0.548 175.938 176.300 0.311 0.000 0.984 3 R CA -0.557 55.686 56.100 0.240 0.000 0.882 3 R CB 2.282 32.709 30.300 0.210 0.000 1.180 3 R HN 0.471 nan 8.270 nan 0.000 0.444 4 T N 4.040 118.737 114.554 0.239 0.000 2.919 4 T HA 0.230 4.580 4.350 0.001 0.000 0.302 4 T C -1.944 172.840 174.700 0.140 0.000 1.031 4 T CA -1.306 60.927 62.100 0.221 0.000 1.127 4 T CB 0.609 69.569 68.868 0.153 0.000 0.952 4 T HN 0.333 nan 8.240 nan 0.000 0.540 5 P HA 0.344 nan 4.420 nan 0.000 0.277 5 P C -0.899 176.419 177.300 0.029 0.000 1.240 5 P CA -0.602 62.522 63.100 0.041 0.000 0.798 5 P CB 0.883 32.445 31.700 -0.230 0.000 0.979 6 K N 1.530 121.964 120.400 0.056 0.000 2.087 6 K HA 0.613 4.934 4.320 0.001 0.000 0.255 6 K C -0.095 176.518 176.600 0.022 0.000 0.988 6 K CA -0.489 55.826 56.287 0.047 0.000 0.915 6 K CB 0.717 33.258 32.500 0.067 0.000 1.043 6 K HN 0.414 nan 8.250 nan 0.000 0.457 7 I N 1.583 122.182 120.570 0.049 0.000 2.533 7 I HA 0.245 4.415 4.170 0.001 0.000 0.290 7 I C -0.962 175.241 176.117 0.143 0.000 1.056 7 I CA -0.661 60.677 61.300 0.064 0.000 1.057 7 I CB 2.076 40.093 38.000 0.030 0.000 1.240 7 I HN 0.351 nan 8.210 nan 0.000 0.423 8 Q N 5.369 125.305 119.800 0.228 0.000 2.292 8 Q HA 0.574 4.915 4.340 0.001 0.000 0.270 8 Q C -1.488 174.746 176.000 0.389 0.000 1.024 8 Q CA -0.743 55.266 55.803 0.343 0.000 0.768 8 Q CB 3.460 32.455 28.738 0.429 0.000 1.250 8 Q HN 0.397 nan 8.270 nan 0.000 0.447 9 V N 4.052 124.175 119.914 0.347 0.000 2.409 9 V HA 0.602 4.723 4.120 0.001 0.000 0.291 9 V C -0.873 175.427 176.094 0.343 0.000 1.020 9 V CA -0.547 61.868 62.300 0.192 0.000 0.848 9 V CB 0.115 32.048 31.823 0.183 0.000 0.990 9 V HN 0.772 nan 8.190 nan 0.000 0.430 10 Y N 1.838 122.098 120.300 -0.066 0.000 3.008 10 Y HA 0.854 5.404 4.550 0.001 0.000 0.306 10 Y C -0.282 175.392 175.900 -0.376 0.000 1.643 10 Y CA -1.160 56.886 58.100 -0.089 0.000 1.087 10 Y CB 0.893 39.392 38.460 0.066 0.000 1.760 10 Y HN 0.510 nan 8.280 nan 0.000 0.438 11 S N -0.258 115.441 115.700 -0.002 0.000 2.599 11 S HA 0.495 4.966 4.470 0.001 0.000 0.287 11 S C 0.314 174.985 174.600 0.119 0.000 1.105 11 S CA -0.770 57.386 58.200 -0.074 0.000 0.899 11 S CB 2.660 65.862 63.200 0.002 0.000 1.100 11 S HN 0.940 nan 8.310 nan 0.000 0.482 12 R N 0.297 120.824 120.500 0.045 0.000 2.073 12 R HA -0.031 4.310 4.340 0.001 0.000 0.234 12 R C -0.002 176.164 176.300 -0.224 0.000 1.134 12 R CA 1.349 57.390 56.100 -0.098 0.000 0.952 12 R CB -0.117 30.094 30.300 -0.148 0.000 0.850 12 R HN 0.747 nan 8.270 nan 0.000 0.433 13 H N -0.869 118.290 119.070 0.150 0.000 2.731 13 H HA 0.359 4.915 4.556 0.001 0.000 0.368 13 H C -2.350 173.059 175.328 0.135 0.000 1.168 13 H CA -2.766 53.352 56.048 0.117 0.000 1.181 13 H CB 1.347 31.163 29.762 0.090 0.000 1.743 13 H HN 0.007 nan 8.280 nan 0.000 0.547 14 P HA -0.006 nan 4.420 nan 0.000 0.265 14 P C -0.537 176.888 177.300 0.208 0.000 1.187 14 P CA 0.073 63.298 63.100 0.209 0.000 0.766 14 P CB 0.375 32.163 31.700 0.147 0.000 0.820 15 A N 3.319 126.295 122.820 0.260 0.000 2.548 15 A HA 0.056 4.377 4.320 0.001 0.000 0.247 15 A C 0.313 177.977 177.584 0.134 0.000 1.067 15 A CA 0.541 52.736 52.037 0.263 0.000 0.757 15 A CB -0.423 18.787 19.000 0.350 0.000 0.996 15 A HN 0.560 nan 8.150 nan 0.000 0.504 16 E N 2.545 122.792 120.200 0.079 0.000 2.621 16 E HA 0.093 4.444 4.350 0.001 0.000 0.263 16 E C -1.092 175.507 176.600 -0.002 0.000 1.033 16 E CA -0.764 55.653 56.400 0.029 0.000 0.778 16 E CB 0.644 30.348 29.700 0.007 0.000 1.426 16 E HN 0.765 nan 8.360 nan 0.000 0.394 17 N N 1.460 120.168 118.700 0.014 0.000 2.315 17 N HA -0.047 4.693 4.740 0.001 0.000 0.270 17 N C 0.955 176.454 175.510 -0.019 0.000 1.329 17 N CA 1.611 54.663 53.050 0.004 0.000 0.860 17 N CB 0.980 39.478 38.487 0.019 0.000 1.095 17 N HN 0.909 nan 8.380 nan 0.000 0.487 18 G N 1.515 110.289 108.800 -0.043 0.000 2.493 18 G HA2 -0.255 3.705 3.960 0.001 0.000 0.206 18 G HA3 -0.255 3.705 3.960 0.001 0.000 0.206 18 G C 0.152 175.009 174.900 -0.072 0.000 1.109 18 G CA -0.258 44.815 45.100 -0.045 0.000 0.689 18 G HN 0.512 nan 8.290 nan 0.000 0.516 19 K N 1.509 121.862 120.400 -0.078 0.000 2.168 19 K HA 0.689 5.010 4.320 0.001 0.000 0.258 19 K C 0.704 177.210 176.600 -0.156 0.000 1.010 19 K CA 0.465 56.697 56.287 -0.093 0.000 0.929 19 K CB 1.314 33.771 32.500 -0.072 0.000 0.998 19 K HN 0.314 nan 8.250 nan 0.000 0.479 20 S N 0.782 116.386 115.700 -0.160 0.000 2.681 20 S HA 0.427 4.898 4.470 0.001 0.000 0.270 20 S C -0.244 174.214 174.600 -0.237 0.000 1.209 20 S CA -0.431 57.628 58.200 -0.235 0.000 0.988 20 S CB 0.390 63.473 63.200 -0.196 0.000 1.006 20 S HN 0.656 nan 8.310 nan 0.000 0.558 21 N N -0.733 117.778 118.700 -0.315 0.000 3.547 21 N HA 0.387 5.127 4.740 0.001 0.000 0.347 21 N C -2.198 173.195 175.510 -0.195 0.000 1.533 21 N CA -0.334 52.628 53.050 -0.147 0.000 0.848 21 N CB 0.266 38.707 38.487 -0.077 0.000 2.112 21 N HN 0.484 nan 8.380 nan 0.000 0.527 22 F N 0.919 121.019 119.950 0.250 0.000 2.569 22 F HA 0.534 5.062 4.527 0.001 0.000 0.312 22 F C -0.358 175.411 175.800 -0.053 0.000 1.109 22 F CA -0.630 57.464 58.000 0.157 0.000 0.919 22 F CB 1.587 40.610 39.000 0.039 0.000 1.211 22 F HN 0.248 nan 8.300 nan 0.000 0.446 23 L N 4.885 126.011 121.223 -0.162 0.000 2.282 23 L HA 0.552 4.892 4.340 0.001 0.000 0.288 23 L C -0.935 175.691 176.870 -0.407 0.000 1.033 23 L CA -0.191 54.219 54.840 -0.717 0.000 0.807 23 L CB 0.532 41.883 42.059 -1.180 0.000 1.209 23 L HN 0.459 nan 8.230 nan 0.000 0.423 24 N N 3.724 122.070 118.700 -0.591 0.000 2.314 24 N HA 0.471 5.212 4.740 0.001 0.000 0.304 24 N C -1.566 173.608 175.510 -0.559 0.000 1.073 24 N CA -0.320 52.374 53.050 -0.593 0.000 0.822 24 N CB 2.064 39.943 38.487 -1.014 0.000 1.280 24 N HN 0.624 nan 8.380 nan 0.000 0.489 25 c N 3.166 121.648 118.600 -0.197 0.000 2.432 25 c HA 0.435 5.005 4.570 0.001 0.000 0.334 25 c C -1.345 172.864 174.090 0.197 0.000 1.155 25 c CA -0.725 55.593 56.329 -0.018 0.000 1.335 25 c CB -0.895 41.603 42.510 -0.019 0.000 1.964 25 c HN 0.720 nan 8.230 nan 0.000 0.444 26 Y N 6.936 127.316 120.300 0.133 0.000 2.356 26 Y HA 0.572 5.123 4.550 0.001 0.000 0.334 26 Y C -0.051 175.961 175.900 0.186 0.000 0.958 26 Y CA -0.686 57.542 58.100 0.213 0.000 1.196 26 Y CB 1.261 39.897 38.460 0.294 0.000 1.137 26 Y HN 0.717 nan 8.280 nan 0.000 0.485 27 V N 3.603 123.444 119.914 -0.121 0.000 2.509 27 V HA 0.921 5.041 4.120 0.001 0.000 0.284 27 V C -0.432 175.537 176.094 -0.208 0.000 1.047 27 V CA -0.072 62.121 62.300 -0.178 0.000 0.952 27 V CB 0.771 32.446 31.823 -0.248 0.000 0.988 27 V HN 0.854 nan 8.190 nan 0.000 0.469 28 S N 1.619 117.298 115.700 -0.035 0.000 2.570 28 S HA 0.783 5.254 4.470 0.001 0.000 0.270 28 S C 0.448 175.185 174.600 0.228 0.000 1.149 28 S CA -0.104 58.131 58.200 0.058 0.000 0.837 28 S CB 1.140 64.187 63.200 -0.255 0.000 1.124 28 S HN 2.621 nan 8.310 nan 0.000 0.465 29 G N 0.642 109.537 108.800 0.158 0.000 2.221 29 G HA2 -0.160 3.801 3.960 0.001 0.000 0.265 29 G HA3 -0.160 3.801 3.960 0.001 0.000 0.265 29 G C -0.332 174.685 174.900 0.195 0.000 1.041 29 G CA 0.627 45.806 45.100 0.132 0.000 0.807 29 G HN 1.746 nan 8.290 nan 0.000 0.502 30 F N -1.027 118.986 119.950 0.105 0.000 2.538 30 F HA 0.910 5.437 4.527 0.001 0.000 0.325 30 F C -0.181 175.793 175.800 0.291 0.000 1.066 30 F CA -2.289 55.760 58.000 0.082 0.000 0.946 30 F CB 1.702 40.579 39.000 -0.206 0.000 1.199 30 F HN 0.207 nan 8.300 nan 0.000 0.473 31 H N 2.132 121.384 119.070 0.303 0.000 3.087 31 H HA 0.341 4.898 4.556 0.001 0.000 0.348 31 H C -3.116 172.431 175.328 0.366 0.000 1.092 31 H CA -1.588 54.651 56.048 0.317 0.000 1.285 31 H CB 3.175 33.060 29.762 0.205 0.000 1.875 31 H HN 0.553 nan 8.280 nan 0.000 0.512 32 P HA 0.001 nan 4.420 nan 0.000 0.275 32 P C 0.723 177.959 177.300 -0.106 0.000 1.270 32 P CA -0.003 63.090 63.100 -0.013 0.000 0.791 32 P CB 0.939 32.657 31.700 0.031 0.000 1.089 33 S N -1.752 113.546 115.700 -0.669 0.000 2.402 33 S HA -0.107 4.363 4.470 0.001 0.000 0.229 33 S C 0.592 175.096 174.600 -0.160 0.000 1.021 33 S CA 0.618 58.283 58.200 -0.891 0.000 0.974 33 S CB -1.128 61.170 63.200 -1.504 0.000 0.800 33 S HN 0.389 nan 8.310 nan 0.000 0.484 34 D N 1.770 122.119 120.400 -0.084 0.000 2.451 34 D HA 0.486 5.126 4.640 0.001 0.000 0.254 34 D C -0.641 175.714 176.300 0.091 0.000 1.204 34 D CA 0.551 54.549 54.000 -0.003 0.000 0.896 34 D CB 0.303 41.094 40.800 -0.015 0.000 1.136 34 D HN 0.415 nan 8.370 nan 0.000 0.499 35 I N 1.292 121.862 120.570 -0.000 0.000 2.828 35 I HA 0.262 4.433 4.170 0.001 0.000 0.295 35 I C -1.779 174.266 176.117 -0.119 0.000 1.459 35 I CA -0.639 60.612 61.300 -0.082 0.000 1.015 35 I CB 2.078 39.848 38.000 -0.385 0.000 1.345 35 I HN 0.243 nan 8.210 nan 0.000 0.449 36 E N 6.152 126.271 120.200 -0.135 0.000 2.187 36 E HA 0.748 5.099 4.350 0.001 0.000 0.268 36 E C -1.943 174.510 176.600 -0.246 0.000 0.896 36 E CA -0.676 55.640 56.400 -0.141 0.000 0.766 36 E CB 1.872 31.524 29.700 -0.080 0.000 1.142 36 E HN 0.544 nan 8.360 nan 0.000 0.408 37 V N 3.826 123.527 119.914 -0.354 0.000 2.789 37 V HA 0.440 4.560 4.120 0.001 0.000 0.311 37 V C -0.809 175.086 176.094 -0.332 0.000 1.073 37 V CA -0.909 61.092 62.300 -0.499 0.000 0.921 37 V CB 2.134 33.288 31.823 -1.115 0.000 1.009 37 V HN 0.738 nan 8.190 nan 0.000 0.426 38 D N 2.707 122.976 120.400 -0.220 0.000 2.780 38 D HA 0.553 5.193 4.640 0.001 0.000 0.242 38 D C -1.302 174.952 176.300 -0.077 0.000 1.135 38 D CA -0.400 53.535 54.000 -0.107 0.000 0.859 38 D CB 2.824 43.584 40.800 -0.065 0.000 1.530 38 D HN 0.194 nan 8.370 nan 0.000 0.493 39 L N 2.155 123.360 121.223 -0.030 0.000 2.282 39 L HA 0.474 4.814 4.340 0.001 0.000 0.288 39 L C -0.419 176.464 176.870 0.022 0.000 1.033 39 L CA -0.357 54.478 54.840 -0.007 0.000 0.807 39 L CB 1.118 43.174 42.059 -0.005 0.000 1.209 39 L HN 0.228 nan 8.230 nan 0.000 0.423 40 L N 3.567 124.814 121.223 0.040 0.000 2.330 40 L HA 0.610 4.950 4.340 0.001 0.000 0.271 40 L C -0.056 176.819 176.870 0.008 0.000 1.013 40 L CA -0.790 54.065 54.840 0.025 0.000 0.816 40 L CB 1.679 43.742 42.059 0.006 0.000 1.287 40 L HN 0.502 nan 8.230 nan 0.000 0.435 41 K N 2.809 123.150 120.400 -0.099 0.000 2.646 41 K HA 0.270 4.590 4.320 0.001 0.000 0.210 41 K C -0.753 175.698 176.600 -0.247 0.000 1.020 41 K CA -0.356 55.722 56.287 -0.348 0.000 1.040 41 K CB 0.284 32.625 32.500 -0.265 0.000 1.253 41 K HN 0.710 nan 8.250 nan 0.000 0.532 42 N N 2.661 121.231 118.700 -0.218 0.000 2.816 42 N HA -0.175 4.566 4.740 0.001 0.000 0.247 42 N C 0.524 175.993 175.510 -0.069 0.000 1.100 42 N CA 1.298 54.275 53.050 -0.121 0.000 0.687 42 N CB -1.292 37.126 38.487 -0.115 0.000 1.003 42 N HN 1.042 nan 8.380 nan 0.000 0.554 43 G N -0.697 108.071 108.800 -0.053 0.000 2.363 43 G HA2 -0.337 3.624 3.960 0.001 0.000 0.238 43 G HA3 -0.337 3.624 3.960 0.001 0.000 0.238 43 G C -0.112 174.772 174.900 -0.027 0.000 1.062 43 G CA 0.669 45.751 45.100 -0.031 0.000 0.629 43 G HN 0.532 nan 8.290 nan 0.000 0.514 44 E N 1.059 121.238 120.200 -0.035 0.000 2.301 44 E HA 0.490 4.841 4.350 0.001 0.000 0.275 44 E C 0.573 177.163 176.600 -0.018 0.000 1.030 44 E CA -0.670 55.716 56.400 -0.023 0.000 0.852 44 E CB 0.754 30.441 29.700 -0.022 0.000 1.060 44 E HN 0.638 nan 8.360 nan 0.000 0.401 45 R N 2.346 122.841 120.500 -0.007 0.000 2.357 45 R HA 0.299 4.640 4.340 0.001 0.000 0.296 45 R C -0.630 175.678 176.300 0.013 0.000 1.052 45 R CA -0.651 55.450 56.100 0.002 0.000 0.988 45 R CB 0.365 30.664 30.300 -0.002 0.000 1.025 45 R HN 0.299 nan 8.270 nan 0.000 0.469 46 I N 2.943 123.529 120.570 0.027 0.000 2.813 46 I HA -0.097 4.073 4.170 0.001 0.000 0.287 46 I C 1.408 177.540 176.117 0.025 0.000 1.196 46 I CA 0.578 61.901 61.300 0.037 0.000 1.421 46 I CB 0.786 38.819 38.000 0.055 0.000 1.365 46 I HN 0.811 nan 8.210 nan 0.000 0.591 47 E N 3.800 124.013 120.200 0.023 0.000 2.030 47 E HA -0.012 4.339 4.350 0.001 0.000 0.189 47 E C 0.119 176.723 176.600 0.008 0.000 0.974 47 E CA 0.782 57.190 56.400 0.014 0.000 0.807 47 E CB 0.080 29.787 29.700 0.012 0.000 0.771 47 E HN 0.438 nan 8.360 nan 0.000 0.451 48 K N 1.877 122.279 120.400 0.005 0.000 2.263 48 K HA 0.297 4.617 4.320 0.001 0.000 0.282 48 K C -1.098 175.484 176.600 -0.031 0.000 1.089 48 K CA -0.144 56.134 56.287 -0.015 0.000 0.907 48 K CB 1.552 34.045 32.500 -0.012 0.000 1.148 48 K HN -0.103 nan 8.250 nan 0.000 0.470 49 V N 2.875 122.758 119.914 -0.052 0.000 2.638 49 V HA 0.266 4.386 4.120 0.001 0.000 0.306 49 V C -0.278 175.698 176.094 -0.195 0.000 1.052 49 V CA -1.006 61.245 62.300 -0.083 0.000 0.885 49 V CB 1.896 33.738 31.823 0.031 0.000 0.999 49 V HN 0.691 nan 8.190 nan 0.000 0.424 50 E N 2.432 122.361 120.200 -0.451 0.000 2.243 50 E HA 0.780 5.131 4.350 0.001 0.000 0.260 50 E C -1.155 175.028 176.600 -0.695 0.000 0.985 50 E CA -0.735 55.279 56.400 -0.642 0.000 0.858 50 E CB 1.941 31.154 29.700 -0.812 0.000 1.210 50 E HN 0.984 nan 8.360 nan 0.000 0.411 51 H N -2.482 116.303 119.070 -0.475 0.000 3.017 51 H HA 0.453 5.009 4.556 0.001 0.000 0.346 51 H C -1.165 174.117 175.328 -0.076 0.000 1.286 51 H CA -1.171 54.621 56.048 -0.427 0.000 1.120 51 H CB 0.462 29.504 29.762 -1.200 0.000 1.860 51 H HN 0.380 nan 8.280 nan 0.000 0.542 52 S N 0.393 116.255 115.700 0.269 0.000 2.617 52 S HA 0.260 4.731 4.470 0.001 0.000 0.269 52 S C -0.346 174.388 174.600 0.224 0.000 1.292 52 S CA -0.871 57.467 58.200 0.230 0.000 1.010 52 S CB 0.675 63.995 63.200 0.200 0.000 0.944 52 S HN 0.640 nan 8.310 nan 0.000 0.536 53 D N 0.589 121.079 120.400 0.151 0.000 2.382 53 D HA 0.177 4.817 4.640 0.001 0.000 0.240 53 D C 0.011 176.352 176.300 0.068 0.000 1.146 53 D CA -0.283 53.783 54.000 0.110 0.000 0.897 53 D CB 0.331 41.174 40.800 0.073 0.000 1.197 53 D HN 0.450 nan 8.370 nan 0.000 0.432 54 L N 1.367 122.626 121.223 0.059 0.000 2.410 54 L HA 0.262 4.602 4.340 0.001 0.000 0.273 54 L C 0.113 177.000 176.870 0.029 0.000 1.152 54 L CA 0.858 55.734 54.840 0.060 0.000 0.855 54 L CB 0.577 42.691 42.059 0.091 0.000 1.129 54 L HN 0.314 nan 8.230 nan 0.000 0.463 55 S N 3.574 119.203 115.700 -0.117 0.000 2.672 55 S HA 0.839 5.309 4.470 0.001 0.000 0.271 55 S C -1.282 173.011 174.600 -0.513 0.000 1.171 55 S CA -0.453 57.543 58.200 -0.340 0.000 0.817 55 S CB 0.764 63.657 63.200 -0.510 0.000 1.150 55 S HN 0.558 nan 8.310 nan 0.000 0.478 56 F N -0.608 119.035 119.950 -0.511 0.000 2.685 56 F HA 0.861 5.388 4.527 0.001 0.000 0.315 56 F C -0.008 175.770 175.800 -0.037 0.000 1.126 56 F CA -0.943 56.815 58.000 -0.404 0.000 0.950 56 F CB 0.776 39.417 39.000 -0.599 0.000 1.360 56 F HN 0.429 nan 8.300 nan 0.000 0.469 57 S N -0.214 115.615 115.700 0.215 0.000 2.607 57 S HA 0.278 4.748 4.470 0.001 0.000 0.272 57 S C 0.689 175.252 174.600 -0.063 0.000 1.166 57 S CA -0.612 57.643 58.200 0.092 0.000 1.021 57 S CB 0.617 63.867 63.200 0.084 0.000 1.113 57 S HN 0.746 nan 8.310 nan 0.000 0.531 58 K N 0.605 120.900 120.400 -0.175 0.000 2.458 58 K HA 0.075 4.395 4.320 0.001 0.000 0.194 58 K C -0.359 175.944 176.600 -0.496 0.000 1.024 58 K CA 0.456 56.513 56.287 -0.382 0.000 1.108 58 K CB -0.249 32.088 32.500 -0.272 0.000 0.846 58 K HN 0.511 nan 8.250 nan 0.000 0.518 59 D N -0.679 119.539 120.400 -0.304 0.000 2.431 59 D HA -0.035 4.605 4.640 0.001 0.000 0.213 59 D C -0.142 176.157 176.300 -0.002 0.000 1.130 59 D CA -0.523 53.379 54.000 -0.163 0.000 0.834 59 D CB -0.416 40.365 40.800 -0.032 0.000 0.985 59 D HN 0.403 nan 8.370 nan 0.000 0.504 60 W N 0.934 122.222 121.300 -0.020 0.000 1.839 60 W HA -0.293 4.367 4.660 0.000 0.000 0.248 60 W C 0.510 176.877 176.519 -0.252 0.000 0.999 60 W CA 0.547 57.791 57.345 -0.169 0.000 0.444 60 W CB -2.403 26.903 29.460 -0.256 0.000 2.008 60 W HN 0.160 nan 8.180 nan 0.000 1.324 61 S N 0.890 116.626 115.700 0.060 0.000 2.572 61 S HA 0.472 4.942 4.470 0.001 0.000 0.279 61 S C -0.096 174.351 174.600 -0.256 0.000 1.341 61 S CA -0.521 57.666 58.200 -0.021 0.000 1.043 61 S CB 0.692 63.917 63.200 0.042 0.000 0.887 61 S HN 0.074 nan 8.310 nan 0.000 0.516 62 F N 1.581 121.243 119.950 -0.480 0.000 2.378 62 F HA 0.551 5.079 4.527 0.001 0.000 0.319 62 F C 0.307 175.777 175.800 -0.551 0.000 1.155 62 F CA -0.433 57.183 58.000 -0.640 0.000 1.157 62 F CB 0.645 39.057 39.000 -0.980 0.000 1.252 62 F HN 0.773 nan 8.300 nan 0.000 0.550 63 Y N -0.543 119.791 120.300 0.056 0.000 2.544 63 Y HA 0.826 5.376 4.550 0.001 0.000 0.342 63 Y C -2.084 173.997 175.900 0.301 0.000 1.062 63 Y CA -2.050 56.163 58.100 0.190 0.000 1.023 63 Y CB 0.965 39.480 38.460 0.090 0.000 1.308 63 Y HN 0.495 nan 8.280 nan 0.000 0.457 64 L N 3.265 124.811 121.223 0.537 0.000 2.465 64 L HA 0.585 4.925 4.340 0.001 0.000 0.257 64 L C -1.812 175.375 176.870 0.530 0.000 0.988 64 L CA -1.126 53.989 54.840 0.458 0.000 0.827 64 L CB 2.711 44.992 42.059 0.370 0.000 1.397 64 L HN 0.735 nan 8.230 nan 0.000 0.410 65 L N 1.497 122.987 121.223 0.445 0.000 2.349 65 L HA 0.555 4.895 4.340 0.001 0.000 0.278 65 L C -1.620 175.468 176.870 0.365 0.000 0.996 65 L CA -0.017 55.087 54.840 0.440 0.000 0.825 65 L CB 1.176 43.400 42.059 0.275 0.000 1.243 65 L HN 0.270 nan 8.230 nan 0.000 0.412 66 Y N 5.665 126.131 120.300 0.276 0.000 2.328 66 Y HA 0.599 5.149 4.550 0.001 0.000 0.337 66 Y C -0.691 175.332 175.900 0.205 0.000 0.966 66 Y CA -0.354 57.877 58.100 0.219 0.000 1.136 66 Y CB 1.269 39.779 38.460 0.084 0.000 1.170 66 Y HN 0.566 nan 8.280 nan 0.000 0.470 67 Y N -0.260 120.061 120.300 0.035 0.000 2.576 67 Y HA 0.867 5.418 4.550 0.001 0.000 0.346 67 Y C -0.672 175.248 175.900 0.033 0.000 1.018 67 Y CA -1.819 56.261 58.100 -0.034 0.000 1.050 67 Y CB 1.854 40.236 38.460 -0.131 0.000 1.280 67 Y HN 0.454 nan 8.280 nan 0.000 0.474 68 T N 0.993 115.642 114.554 0.158 0.000 3.012 68 T HA 0.233 4.584 4.350 0.001 0.000 0.330 68 T C -1.612 173.245 174.700 0.261 0.000 1.321 68 T CA -0.664 61.518 62.100 0.137 0.000 1.067 68 T CB 1.425 70.299 68.868 0.010 0.000 1.235 68 T HN 0.915 nan 8.240 nan 0.000 0.479 69 E N 2.677 123.013 120.200 0.226 0.000 2.383 69 E HA 0.564 4.915 4.350 0.001 0.000 0.264 69 E C -0.820 175.856 176.600 0.126 0.000 1.050 69 E CA -0.365 55.998 56.400 -0.061 0.000 0.896 69 E CB 0.432 29.985 29.700 -0.245 0.000 0.982 69 E HN 0.461 nan 8.360 nan 0.000 0.424 70 F N -0.314 119.485 119.950 -0.252 0.000 2.744 70 F HA 0.353 4.880 4.527 0.001 0.000 0.311 70 F C -1.667 174.031 175.800 -0.170 0.000 1.144 70 F CA -1.150 56.748 58.000 -0.171 0.000 0.938 70 F CB 1.101 39.965 39.000 -0.226 0.000 1.292 70 F HN 0.135 nan 8.300 nan 0.000 0.444 71 T N 4.512 118.785 114.554 -0.468 0.000 2.893 71 T HA 0.423 4.773 4.350 0.001 0.000 0.324 71 T C -2.828 171.575 174.700 -0.496 0.000 1.082 71 T CA -1.176 60.615 62.100 -0.515 0.000 0.983 71 T CB 0.964 69.708 68.868 -0.206 0.000 1.005 71 T HN 0.480 nan 8.240 nan 0.000 0.475 72 P HA 0.112 nan 4.420 nan 0.000 0.262 72 P C -0.050 177.253 177.300 0.004 0.000 1.199 72 P CA 0.012 62.971 63.100 -0.234 0.000 0.763 72 P CB 0.446 32.083 31.700 -0.105 0.000 0.790 73 T N -0.781 113.863 114.554 0.148 0.000 2.940 73 T HA 0.263 4.614 4.350 0.001 0.000 0.288 73 T C 1.202 175.974 174.700 0.120 0.000 1.045 73 T CA -0.534 61.631 62.100 0.108 0.000 1.018 73 T CB 1.893 70.824 68.868 0.105 0.000 1.151 73 T HN 0.245 nan 8.240 nan 0.000 0.529 74 E N 1.589 121.832 120.200 0.072 0.000 2.045 74 E HA -0.266 4.085 4.350 0.001 0.000 0.212 74 E C 1.728 178.365 176.600 0.063 0.000 1.039 74 E CA 2.691 59.123 56.400 0.053 0.000 0.860 74 E CB -0.350 29.370 29.700 0.033 0.000 0.776 74 E HN 0.804 nan 8.360 nan 0.000 0.467 75 K N 0.207 120.645 120.400 0.064 0.000 2.314 75 K HA 0.127 4.448 4.320 0.001 0.000 0.198 75 K C 0.022 176.668 176.600 0.077 0.000 1.045 75 K CA 0.598 56.918 56.287 0.056 0.000 0.988 75 K CB -0.153 32.367 32.500 0.034 0.000 0.783 75 K HN 0.008 nan 8.250 nan 0.000 0.484 76 D N 2.811 123.287 120.400 0.127 0.000 2.533 76 D HA -0.015 4.626 4.640 0.001 0.000 0.236 76 D C -0.407 175.993 176.300 0.166 0.000 1.137 76 D CA 0.663 54.739 54.000 0.127 0.000 0.867 76 D CB 0.517 41.488 40.800 0.286 0.000 1.170 76 D HN 0.255 nan 8.370 nan 0.000 0.474 77 E N 1.493 121.671 120.200 -0.037 0.000 2.179 77 E HA 0.348 4.699 4.350 0.001 0.000 0.275 77 E C -0.827 175.698 176.600 -0.126 0.000 0.945 77 E CA -0.620 55.803 56.400 0.037 0.000 0.792 77 E CB 1.292 30.994 29.700 0.003 0.000 1.125 77 E HN 0.334 nan 8.360 nan 0.000 0.397 78 Y N 0.004 120.437 120.300 0.221 0.000 2.524 78 Y HA 0.645 5.196 4.550 0.001 0.000 0.347 78 Y C 0.000 176.005 175.900 0.175 0.000 1.005 78 Y CA -0.685 57.530 58.100 0.192 0.000 1.025 78 Y CB 2.303 40.896 38.460 0.221 0.000 1.275 78 Y HN 0.607 nan 8.280 nan 0.000 0.460 79 A N 0.387 123.350 122.820 0.239 0.000 2.581 79 A HA 0.738 5.059 4.320 0.001 0.000 0.290 79 A C -1.861 175.770 177.584 0.079 0.000 1.119 79 A CA -0.756 51.375 52.037 0.157 0.000 0.670 79 A CB 1.154 20.218 19.000 0.106 0.000 1.280 79 A HN 0.824 nan 8.150 nan 0.000 0.425 80 c N 0.070 118.698 118.600 0.047 0.000 2.456 80 c HA 0.857 5.428 4.570 0.001 0.000 0.325 80 c C -0.012 174.063 174.090 -0.025 0.000 1.217 80 c CA -0.440 55.884 56.329 -0.008 0.000 1.687 80 c CB 0.803 43.302 42.510 -0.018 0.000 2.270 80 c HN 0.857 nan 8.230 nan 0.000 0.499 81 R N 4.232 124.696 120.500 -0.059 0.000 2.388 81 R HA 0.717 5.057 4.340 0.001 0.000 0.314 81 R C -1.645 174.590 176.300 -0.107 0.000 0.959 81 R CA -0.258 55.805 56.100 -0.062 0.000 0.851 81 R CB 1.072 31.343 30.300 -0.048 0.000 1.168 81 R HN 0.655 nan 8.270 nan 0.000 0.472 82 V N 4.066 123.919 119.914 -0.103 0.000 2.555 82 V HA 0.448 4.568 4.120 0.001 0.000 0.302 82 V C -0.403 175.633 176.094 -0.097 0.000 1.038 82 V CA -0.925 61.289 62.300 -0.143 0.000 0.887 82 V CB 1.823 33.544 31.823 -0.169 0.000 0.991 82 V HN 0.826 nan 8.190 nan 0.000 0.434 83 N N 1.777 120.418 118.700 -0.098 0.000 2.352 83 N HA 0.468 5.209 4.740 0.001 0.000 0.291 83 N C -1.227 174.290 175.510 0.011 0.000 1.040 83 N CA -0.531 52.496 53.050 -0.039 0.000 0.864 83 N CB 1.588 40.051 38.487 -0.039 0.000 1.440 83 N HN 0.962 nan 8.380 nan 0.000 0.483 84 H N 1.902 120.919 119.070 -0.088 0.000 2.869 84 H HA 0.249 4.805 4.556 0.001 0.000 0.342 84 H C 0.171 175.479 175.328 -0.033 0.000 1.250 84 H CA -0.786 55.219 56.048 -0.073 0.000 1.217 84 H CB 2.198 31.920 29.762 -0.066 0.000 1.917 84 H HN 0.305 nan 8.280 nan 0.000 0.586 85 V N 1.205 120.795 119.914 -0.539 0.000 2.871 85 V HA -0.127 3.994 4.120 0.001 0.000 0.256 85 V C 1.871 177.817 176.094 -0.248 0.000 1.082 85 V CA 2.302 64.381 62.300 -0.368 0.000 1.105 85 V CB -0.550 31.032 31.823 -0.403 0.000 0.713 85 V HN 0.913 nan 8.190 nan 0.000 0.473 86 T N -1.662 112.749 114.554 -0.239 0.000 3.148 86 T HA 0.225 4.575 4.350 0.001 0.000 0.253 86 T C 0.494 175.217 174.700 0.038 0.000 1.134 86 T CA 0.132 62.231 62.100 -0.002 0.000 1.051 86 T CB -0.426 68.555 68.868 0.189 0.000 0.959 86 T HN 0.357 nan 8.240 nan 0.000 0.525 87 L N 2.410 123.648 121.223 0.025 0.000 2.287 87 L HA 0.408 4.749 4.340 0.001 0.000 0.287 87 L C 1.621 178.493 176.870 0.002 0.000 1.022 87 L CA -0.721 54.134 54.840 0.026 0.000 0.814 87 L CB 1.732 43.814 42.059 0.038 0.000 1.217 87 L HN 0.178 nan 8.230 nan 0.000 0.420 88 S N 2.016 117.719 115.700 0.004 0.000 2.399 88 S HA -0.119 4.352 4.470 0.001 0.000 0.231 88 S C 0.498 175.096 174.600 -0.004 0.000 1.022 88 S CA 0.545 58.744 58.200 -0.002 0.000 0.983 88 S CB -0.150 63.051 63.200 0.001 0.000 0.803 88 S HN 0.760 nan 8.310 nan 0.000 0.480 89 Q N -0.203 119.597 119.800 -0.001 0.000 2.462 89 Q HA 0.646 4.987 4.340 0.001 0.000 0.285 89 Q C -3.519 172.479 176.000 -0.004 0.000 1.035 89 Q CA -2.556 53.245 55.803 -0.004 0.000 0.799 89 Q CB 0.818 29.555 28.738 -0.002 0.000 1.452 89 Q HN -0.043 nan 8.270 nan 0.000 0.404 90 P HA 0.024 nan 4.420 nan 0.000 0.267 90 P C -1.314 175.979 177.300 -0.012 0.000 1.200 90 P CA -0.032 63.059 63.100 -0.016 0.000 0.772 90 P CB 0.488 32.175 31.700 -0.022 0.000 0.855 91 K N 3.273 123.663 120.400 -0.017 0.000 2.274 91 K HA 0.480 4.800 4.320 0.001 0.000 0.262 91 K C -0.919 175.674 176.600 -0.013 0.000 0.961 91 K CA -0.536 55.745 56.287 -0.010 0.000 0.833 91 K CB 0.606 33.102 32.500 -0.007 0.000 1.102 91 K HN 0.397 nan 8.250 nan 0.000 0.436 92 I N 4.357 124.927 120.570 -0.000 0.000 2.404 92 I HA 0.308 4.478 4.170 0.001 0.000 0.293 92 I C -0.797 175.335 176.117 0.025 0.000 0.992 92 I CA -1.231 60.073 61.300 0.008 0.000 1.149 92 I CB 2.029 40.035 38.000 0.010 0.000 1.315 92 I HN 0.265 nan 8.210 nan 0.000 0.446 93 V N 5.965 125.903 119.914 0.039 0.000 2.483 93 V HA 0.328 4.449 4.120 0.001 0.000 0.297 93 V C -0.080 176.075 176.094 0.101 0.000 1.027 93 V CA -1.037 61.302 62.300 0.066 0.000 0.855 93 V CB 1.656 33.523 31.823 0.074 0.000 0.995 93 V HN 0.640 nan 8.190 nan 0.000 0.424 94 K N 2.959 123.422 120.400 0.106 0.000 2.270 94 K HA 0.205 4.526 4.320 0.001 0.000 0.276 94 K C -0.532 176.198 176.600 0.216 0.000 1.023 94 K CA -0.410 55.962 56.287 0.141 0.000 0.955 94 K CB 1.199 33.752 32.500 0.088 0.000 0.975 94 K HN 0.701 nan 8.250 nan 0.000 0.471 95 W N 4.026 125.381 121.300 0.092 0.000 2.238 95 W HA 0.082 4.743 4.660 0.001 0.000 0.321 95 W C -0.551 176.031 176.519 0.106 0.000 1.293 95 W CA -0.293 57.110 57.345 0.097 0.000 1.204 95 W CB 0.515 30.029 29.460 0.090 0.000 1.167 95 W HN 0.440 nan 8.180 nan 0.000 0.553 96 D N 5.246 125.460 120.400 -0.310 0.000 2.481 96 D HA 0.209 4.850 4.640 0.001 0.000 0.246 96 D C 0.966 176.918 176.300 -0.579 0.000 1.109 96 D CA -0.427 53.302 54.000 -0.452 0.000 0.845 96 D CB 1.206 41.944 40.800 -0.104 0.000 1.160 96 D HN 0.616 nan 8.370 nan 0.000 0.534 97 R N 1.906 121.905 120.500 -0.834 0.000 2.261 97 R HA -0.116 4.225 4.340 0.001 0.000 0.236 97 R C 0.111 176.415 176.300 0.006 0.000 1.141 97 R CA 1.010 56.894 56.100 -0.360 0.000 1.001 97 R CB 0.152 30.260 30.300 -0.321 0.000 0.866 97 R HN 0.305 nan 8.270 nan 0.000 0.468 98 D N -0.588 119.792 120.400 -0.035 0.000 2.463 98 D HA 0.226 4.866 4.640 0.001 0.000 0.224 98 D C 0.275 176.613 176.300 0.064 0.000 1.174 98 D CA 0.370 54.388 54.000 0.030 0.000 0.829 98 D CB 0.434 41.232 40.800 -0.003 0.000 0.993 98 D HN 0.148 nan 8.370 nan 0.000 0.497 99 M N 0.000 119.672 119.600 0.121 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.375 55.300 0.124 0.000 0.988 99 M CB 0.000 32.663 32.600 0.105 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411