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 1xz0_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRD 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 0.000 176.131 176.117 0.023 0.000 1.063 1 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 1 I CB 0.000 37.962 38.000 -0.064 0.000 1.214 2 Q N 3.075 122.925 119.800 0.083 0.000 2.342 2 Q HA 0.697 5.036 4.340 -0.000 0.000 0.267 2 Q C -1.248 174.850 176.000 0.162 0.000 1.038 2 Q CA -1.035 54.873 55.803 0.175 0.000 0.832 2 Q CB 2.980 31.821 28.738 0.173 0.000 1.323 2 Q HN 0.513 nan 8.270 nan 0.000 0.448 3 R N 0.624 121.259 120.500 0.225 0.000 2.686 3 R HA 0.449 4.789 4.340 -0.000 0.000 0.286 3 R C -0.752 175.644 176.300 0.161 0.000 0.969 3 R CA -0.629 55.571 56.100 0.166 0.000 0.898 3 R CB 2.329 32.722 30.300 0.154 0.000 1.183 3 R HN 0.457 nan 8.270 nan 0.000 0.456 4 T N 3.053 117.669 114.554 0.102 0.000 2.909 4 T HA 0.383 4.732 4.350 -0.000 0.000 0.286 4 T C -2.215 172.497 174.700 0.020 0.000 1.002 4 T CA -1.998 60.126 62.100 0.041 0.000 1.074 4 T CB 0.922 69.827 68.868 0.062 0.000 0.984 4 T HN 0.291 nan 8.240 nan 0.000 0.495 5 P HA 0.223 nan 4.420 nan 0.000 0.269 5 P C -0.997 176.327 177.300 0.040 0.000 1.209 5 P CA -0.244 62.864 63.100 0.012 0.000 0.776 5 P CB 0.458 32.058 31.700 -0.166 0.000 0.876 6 K N 2.520 122.970 120.400 0.084 0.000 2.206 6 K HA 0.522 4.842 4.320 -0.000 0.000 0.264 6 K C -0.905 175.745 176.600 0.084 0.000 0.967 6 K CA -0.694 55.641 56.287 0.080 0.000 0.844 6 K CB 0.478 33.037 32.500 0.098 0.000 1.099 6 K HN 0.372 nan 8.250 nan 0.000 0.441 7 I N 4.018 124.638 120.570 0.085 0.000 2.410 7 I HA 0.226 4.396 4.170 -0.000 0.000 0.286 7 I C -0.799 175.410 176.117 0.153 0.000 1.009 7 I CA -0.607 60.752 61.300 0.099 0.000 1.111 7 I CB 1.934 39.964 38.000 0.049 0.000 1.262 7 I HN 0.509 nan 8.210 nan 0.000 0.443 8 Q N 5.028 124.971 119.800 0.239 0.000 2.330 8 Q HA 0.653 4.993 4.340 -0.000 0.000 0.269 8 Q C -1.227 175.007 176.000 0.391 0.000 1.022 8 Q CA -0.678 55.306 55.803 0.303 0.000 0.796 8 Q CB 3.221 32.161 28.738 0.337 0.000 1.271 8 Q HN 0.439 nan 8.270 nan 0.000 0.450 9 V N 3.615 123.744 119.914 0.358 0.000 2.513 9 V HA 0.669 4.788 4.120 -0.000 0.000 0.299 9 V C -1.020 175.373 176.094 0.498 0.000 1.035 9 V CA -0.778 61.711 62.300 0.314 0.000 0.889 9 V CB 0.630 32.599 31.823 0.242 0.000 0.988 9 V HN 0.734 nan 8.190 nan 0.000 0.440 10 Y N 0.980 121.382 120.300 0.170 0.000 2.641 10 Y HA 0.756 5.306 4.550 -0.000 0.000 0.333 10 Y C -0.307 175.630 175.900 0.060 0.000 1.174 10 Y CA -1.328 56.897 58.100 0.208 0.000 1.057 10 Y CB 0.955 39.498 38.460 0.138 0.000 1.322 10 Y HN 0.601 nan 8.280 nan 0.000 0.457 11 S N 0.802 116.663 115.700 0.268 0.000 2.617 11 S HA 0.521 4.991 4.470 -0.000 0.000 0.283 11 S C 0.648 175.344 174.600 0.160 0.000 1.189 11 S CA -0.664 57.583 58.200 0.079 0.000 1.036 11 S CB 2.273 65.581 63.200 0.181 0.000 1.014 11 S HN 0.921 nan 8.310 nan 0.000 0.522 12 R N 0.711 121.249 120.500 0.064 0.000 2.090 12 R HA 0.102 4.441 4.340 -0.000 0.000 0.228 12 R C 0.219 176.373 176.300 -0.243 0.000 1.110 12 R CA 1.423 57.466 56.100 -0.096 0.000 0.973 12 R CB -0.276 29.918 30.300 -0.175 0.000 0.869 12 R HN 0.821 nan 8.270 nan 0.000 0.440 13 H N -0.334 118.838 119.070 0.170 0.000 2.731 13 H HA 0.378 4.934 4.556 -0.000 0.000 0.368 13 H C -2.290 173.132 175.328 0.157 0.000 1.168 13 H CA -2.666 53.464 56.048 0.135 0.000 1.181 13 H CB 1.286 31.110 29.762 0.104 0.000 1.743 13 H HN 0.059 nan 8.280 nan 0.000 0.547 14 P HA 0.066 nan 4.420 nan 0.000 0.266 14 P C -0.397 177.029 177.300 0.209 0.000 1.195 14 P CA -0.267 62.964 63.100 0.219 0.000 0.768 14 P CB 0.433 32.222 31.700 0.150 0.000 0.838 15 A N 2.566 125.537 122.820 0.252 0.000 2.520 15 A HA 0.139 4.459 4.320 -0.000 0.000 0.245 15 A C 0.376 178.027 177.584 0.110 0.000 1.072 15 A CA 0.231 52.404 52.037 0.226 0.000 0.761 15 A CB -0.547 18.665 19.000 0.353 0.000 1.004 15 A HN 0.622 nan 8.150 nan 0.000 0.499 16 E N 2.835 123.062 120.200 0.045 0.000 2.409 16 E HA 0.195 4.545 4.350 -0.000 0.000 0.259 16 E C -0.974 175.616 176.600 -0.017 0.000 0.932 16 E CA -0.649 55.759 56.400 0.013 0.000 0.809 16 E CB 0.439 30.136 29.700 -0.005 0.000 1.341 16 E HN 0.701 nan 8.360 nan 0.000 0.405 17 N N 2.674 121.377 118.700 0.004 0.000 2.357 17 N HA 0.118 4.857 4.740 -0.000 0.000 0.257 17 N C 0.929 176.419 175.510 -0.033 0.000 1.250 17 N CA 1.788 54.834 53.050 -0.006 0.000 0.862 17 N CB 1.141 39.641 38.487 0.021 0.000 1.066 17 N HN 0.900 nan 8.380 nan 0.000 0.468 18 G N 0.997 109.762 108.800 -0.059 0.000 2.175 18 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.244 18 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.244 18 G C 0.179 175.026 174.900 -0.089 0.000 0.982 18 G CA 0.355 45.417 45.100 -0.062 0.000 0.641 18 G HN 0.652 nan 8.290 nan 0.000 0.527 19 K N 0.854 121.179 120.400 -0.124 0.000 2.270 19 K HA 0.657 4.977 4.320 -0.000 0.000 0.255 19 K C 0.516 176.984 176.600 -0.220 0.000 0.936 19 K CA -0.173 56.031 56.287 -0.138 0.000 0.809 19 K CB 1.393 33.829 32.500 -0.107 0.000 1.131 19 K HN 0.102 nan 8.250 nan 0.000 0.427 20 S N 2.444 118.020 115.700 -0.207 0.000 2.573 20 S HA 0.180 4.650 4.470 -0.000 0.000 0.277 20 S C -0.396 174.024 174.600 -0.301 0.000 1.346 20 S CA -0.147 57.883 58.200 -0.284 0.000 1.034 20 S CB 0.280 63.342 63.200 -0.230 0.000 0.879 20 S HN 0.777 nan 8.310 nan 0.000 0.528 21 N N 0.358 118.804 118.700 -0.423 0.000 3.308 21 N HA 0.431 5.171 4.740 -0.000 0.000 0.276 21 N C -2.238 173.045 175.510 -0.378 0.000 1.533 21 N CA -0.570 52.336 53.050 -0.240 0.000 0.878 21 N CB 0.513 38.854 38.487 -0.243 0.000 1.566 21 N HN 0.474 nan 8.380 nan 0.000 0.546 22 F N 0.917 120.981 119.950 0.189 0.000 2.518 22 F HA 0.492 5.019 4.527 -0.000 0.000 0.323 22 F C -0.182 175.561 175.800 -0.094 0.000 1.129 22 F CA -0.796 57.265 58.000 0.102 0.000 0.920 22 F CB 1.585 40.585 39.000 -0.001 0.000 1.160 22 F HN 0.231 nan 8.300 nan 0.000 0.440 23 L N 4.327 125.405 121.223 -0.242 0.000 2.289 23 L HA 0.551 4.891 4.340 -0.000 0.000 0.285 23 L C -0.972 175.699 176.870 -0.333 0.000 1.049 23 L CA -0.313 54.129 54.840 -0.663 0.000 0.804 23 L CB 0.558 41.843 42.059 -1.290 0.000 1.195 23 L HN 0.546 nan 8.230 nan 0.000 0.428 24 N N 3.154 121.592 118.700 -0.436 0.000 2.335 24 N HA 0.626 5.366 4.740 -0.000 0.000 0.304 24 N C -1.529 173.790 175.510 -0.319 0.000 1.135 24 N CA -0.409 52.403 53.050 -0.396 0.000 0.817 24 N CB 1.837 39.847 38.487 -0.794 0.000 1.294 24 N HN 0.641 nan 8.380 nan 0.000 0.497 25 c N 2.489 121.059 118.600 -0.049 0.000 2.660 25 c HA 0.398 4.968 4.570 -0.000 0.000 0.336 25 c C -1.438 172.830 174.090 0.297 0.000 1.058 25 c CA -0.733 55.656 56.329 0.099 0.000 1.368 25 c CB -1.373 41.169 42.510 0.054 0.000 1.884 25 c HN 0.740 nan 8.230 nan 0.000 0.454 26 Y N 5.299 125.743 120.300 0.240 0.000 2.350 26 Y HA 0.620 5.170 4.550 -0.000 0.000 0.340 26 Y C -0.315 175.746 175.900 0.267 0.000 1.006 26 Y CA -0.090 58.192 58.100 0.304 0.000 1.166 26 Y CB 1.082 39.760 38.460 0.362 0.000 1.168 26 Y HN 0.516 nan 8.280 nan 0.000 0.502 27 V N 6.300 126.174 119.914 -0.066 0.000 2.376 27 V HA 0.564 4.683 4.120 -0.000 0.000 0.287 27 V C -0.593 175.552 176.094 0.085 0.000 1.015 27 V CA -0.465 61.844 62.300 0.014 0.000 0.834 27 V CB 0.948 32.796 31.823 0.041 0.000 1.001 27 V HN 0.808 nan 8.190 nan 0.000 0.428 28 S N 2.495 118.248 115.700 0.089 0.000 2.618 28 S HA 0.816 5.286 4.470 -0.000 0.000 0.277 28 S C 0.557 175.278 174.600 0.200 0.000 1.138 28 S CA 0.098 58.359 58.200 0.102 0.000 0.844 28 S CB 1.936 65.053 63.200 -0.138 0.000 1.127 28 S HN 2.308 nan 8.310 nan 0.000 0.474 29 G N 0.648 109.523 108.800 0.125 0.000 2.179 29 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.257 29 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.257 29 G C -0.246 174.739 174.900 0.141 0.000 1.010 29 G CA 0.615 45.776 45.100 0.102 0.000 0.736 29 G HN 1.682 nan 8.290 nan 0.000 0.513 30 F N -0.504 119.508 119.950 0.103 0.000 2.425 30 F HA 0.893 5.420 4.527 -0.000 0.000 0.331 30 F C 0.034 176.012 175.800 0.297 0.000 1.085 30 F CA -1.974 56.057 58.000 0.053 0.000 1.028 30 F CB 1.481 40.355 39.000 -0.210 0.000 1.177 30 F HN 0.192 nan 8.300 nan 0.000 0.487 31 H N 2.404 121.696 119.070 0.370 0.000 3.087 31 H HA 0.335 4.891 4.556 -0.000 0.000 0.348 31 H C -3.079 172.520 175.328 0.453 0.000 1.092 31 H CA -1.599 54.700 56.048 0.418 0.000 1.285 31 H CB 3.110 32.983 29.762 0.184 0.000 1.875 31 H HN 0.513 nan 8.280 nan 0.000 0.512 32 P HA 0.034 nan 4.420 nan 0.000 0.277 32 P C 0.647 178.089 177.300 0.236 0.000 1.276 32 P CA -0.132 63.008 63.100 0.068 0.000 0.788 32 P CB 0.951 32.696 31.700 0.075 0.000 1.114 33 S N -2.097 113.548 115.700 -0.093 0.000 2.461 33 S HA -0.091 4.379 4.470 -0.000 0.000 0.228 33 S C 0.681 175.296 174.600 0.025 0.000 1.005 33 S CA 0.350 58.415 58.200 -0.224 0.000 0.942 33 S CB -1.095 61.478 63.200 -1.046 0.000 0.776 33 S HN 0.511 nan 8.310 nan 0.000 0.514 34 D N 1.150 121.534 120.400 -0.027 0.000 2.402 34 D HA 0.315 4.955 4.640 -0.000 0.000 0.268 34 D C -0.556 175.715 176.300 -0.049 0.000 1.294 34 D CA 0.408 54.377 54.000 -0.052 0.000 0.945 34 D CB -0.148 40.599 40.800 -0.089 0.000 1.112 34 D HN 0.451 nan 8.370 nan 0.000 0.517 35 I N 2.316 122.854 120.570 -0.054 0.000 2.913 35 I HA 0.283 4.452 4.170 -0.000 0.000 0.302 35 I C -1.364 174.680 176.117 -0.122 0.000 1.246 35 I CA -0.830 60.411 61.300 -0.098 0.000 1.010 35 I CB 2.005 39.851 38.000 -0.256 0.000 1.259 35 I HN 0.286 nan 8.210 nan 0.000 0.434 36 E N 5.768 125.881 120.200 -0.145 0.000 2.155 36 E HA 0.543 4.893 4.350 -0.000 0.000 0.264 36 E C -1.832 174.619 176.600 -0.249 0.000 0.886 36 E CA -0.604 55.700 56.400 -0.160 0.000 0.752 36 E CB 1.871 31.500 29.700 -0.118 0.000 1.133 36 E HN 0.380 nan 8.360 nan 0.000 0.414 37 V N 4.545 124.235 119.914 -0.373 0.000 2.495 37 V HA 0.440 4.560 4.120 -0.000 0.000 0.298 37 V C -0.238 175.580 176.094 -0.460 0.000 1.031 37 V CA -0.785 61.162 62.300 -0.588 0.000 0.871 37 V CB 1.831 32.849 31.823 -1.342 0.000 0.988 37 V HN 0.680 nan 8.190 nan 0.000 0.432 38 D N 3.446 123.653 120.400 -0.322 0.000 2.601 38 D HA 0.617 5.257 4.640 -0.000 0.000 0.230 38 D C -1.050 175.157 176.300 -0.155 0.000 1.106 38 D CA -0.416 53.465 54.000 -0.198 0.000 0.873 38 D CB 3.101 43.826 40.800 -0.125 0.000 1.515 38 D HN 0.288 nan 8.370 nan 0.000 0.468 39 L N 1.396 122.565 121.223 -0.088 0.000 2.329 39 L HA 0.523 4.862 4.340 -0.000 0.000 0.279 39 L C -0.511 176.347 176.870 -0.021 0.000 1.014 39 L CA -0.797 54.016 54.840 -0.045 0.000 0.814 39 L CB 1.437 43.480 42.059 -0.027 0.000 1.257 39 L HN 0.111 nan 8.230 nan 0.000 0.424 40 L N 3.052 124.269 121.223 -0.010 0.000 2.334 40 L HA 0.555 4.895 4.340 -0.000 0.000 0.276 40 L C -0.272 176.557 176.870 -0.069 0.000 1.014 40 L CA -0.617 54.204 54.840 -0.030 0.000 0.815 40 L CB 1.869 43.905 42.059 -0.039 0.000 1.268 40 L HN 0.510 nan 8.230 nan 0.000 0.428 41 K N 3.273 123.595 120.400 -0.129 0.000 2.293 41 K HA 0.264 4.584 4.320 -0.000 0.000 0.267 41 K C -0.379 176.084 176.600 -0.228 0.000 1.010 41 K CA -0.435 55.645 56.287 -0.344 0.000 0.875 41 K CB 0.529 32.863 32.500 -0.277 0.000 1.106 41 K HN 0.691 nan 8.250 nan 0.000 0.450 42 N N 3.407 121.962 118.700 -0.241 0.000 2.727 42 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 42 N C 0.481 175.943 175.510 -0.079 0.000 1.048 42 N CA 1.331 54.305 53.050 -0.127 0.000 0.714 42 N CB -1.381 37.043 38.487 -0.105 0.000 0.959 42 N HN 1.107 nan 8.380 nan 0.000 0.544 43 G N -1.312 107.445 108.800 -0.072 0.000 2.168 43 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.263 43 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.263 43 G C -0.176 174.698 174.900 -0.043 0.000 0.977 43 G CA 0.887 45.960 45.100 -0.046 0.000 0.659 43 G HN 0.522 nan 8.290 nan 0.000 0.533 44 E N -0.151 120.019 120.200 -0.050 0.000 2.207 44 E HA 0.503 4.852 4.350 -0.000 0.000 0.270 44 E C 0.555 177.133 176.600 -0.036 0.000 0.927 44 E CA -1.024 55.353 56.400 -0.039 0.000 0.799 44 E CB 1.367 31.046 29.700 -0.035 0.000 1.172 44 E HN 0.367 nan 8.360 nan 0.000 0.404 45 R N 1.040 121.523 120.500 -0.028 0.000 2.784 45 R HA 0.266 4.606 4.340 -0.000 0.000 0.266 45 R C -0.036 176.258 176.300 -0.012 0.000 1.044 45 R CA 0.017 56.103 56.100 -0.025 0.000 1.151 45 R CB 0.438 30.724 30.300 -0.024 0.000 1.037 45 R HN 0.433 nan 8.270 nan 0.000 0.478 46 I N 2.991 123.559 120.570 -0.003 0.000 2.362 46 I HA 0.147 4.317 4.170 -0.000 0.000 0.289 46 I C 0.069 176.194 176.117 0.014 0.000 0.994 46 I CA -0.615 60.695 61.300 0.016 0.000 1.158 46 I CB 1.673 39.695 38.000 0.037 0.000 1.315 46 I HN 0.469 nan 8.210 nan 0.000 0.451 47 E N 6.407 126.617 120.200 0.017 0.000 2.392 47 E HA 0.143 4.493 4.350 -0.000 0.000 0.256 47 E C -0.166 176.447 176.600 0.021 0.000 1.145 47 E CA -0.491 55.919 56.400 0.016 0.000 0.929 47 E CB 0.360 30.068 29.700 0.014 0.000 0.998 47 E HN 0.290 nan 8.360 nan 0.000 0.442 48 K N -0.555 119.856 120.400 0.020 0.000 4.007 48 K HA -0.158 4.162 4.320 -0.000 0.000 0.279 48 K C -0.276 176.330 176.600 0.009 0.000 0.919 48 K CA 0.509 56.807 56.287 0.017 0.000 0.800 48 K CB -2.034 30.477 32.500 0.019 0.000 1.572 48 K HN 0.483 nan 8.250 nan 0.000 0.443 49 V N -0.880 119.041 119.914 0.011 0.000 2.581 49 V HA 0.683 4.803 4.120 -0.000 0.000 0.303 49 V C 0.107 176.174 176.094 -0.045 0.000 1.041 49 V CA -0.729 61.560 62.300 -0.019 0.000 0.907 49 V CB 2.489 34.330 31.823 0.030 0.000 0.994 49 V HN 0.374 nan 8.190 nan 0.000 0.442 50 E N 3.805 123.849 120.200 -0.260 0.000 2.232 50 E HA 0.650 5.000 4.350 -0.000 0.000 0.264 50 E C -0.843 175.525 176.600 -0.387 0.000 0.973 50 E CA -0.349 55.848 56.400 -0.338 0.000 0.849 50 E CB 1.175 30.578 29.700 -0.495 0.000 1.198 50 E HN 1.088 nan 8.360 nan 0.000 0.407 51 H N -0.530 118.287 119.070 -0.422 0.000 3.046 51 H HA 0.430 4.986 4.556 -0.000 0.000 0.361 51 H C -0.892 174.311 175.328 -0.209 0.000 1.235 51 H CA -0.709 55.061 56.048 -0.463 0.000 1.146 51 H CB 0.187 29.327 29.762 -1.037 0.000 1.859 51 H HN 0.485 nan 8.280 nan 0.000 0.548 52 S N 1.082 116.751 115.700 -0.052 0.000 2.569 52 S HA -0.010 4.460 4.470 -0.000 0.000 0.274 52 S C -0.033 174.515 174.600 -0.087 0.000 1.353 52 S CA -0.423 57.764 58.200 -0.022 0.000 1.023 52 S CB 0.332 63.591 63.200 0.098 0.000 0.876 52 S HN 0.569 nan 8.310 nan 0.000 0.540 53 D N 0.531 120.887 120.400 -0.073 0.000 2.443 53 D HA 0.172 4.811 4.640 -0.000 0.000 0.239 53 D C 0.072 176.352 176.300 -0.033 0.000 1.136 53 D CA -0.222 53.741 54.000 -0.061 0.000 0.879 53 D CB 0.167 40.935 40.800 -0.053 0.000 1.195 53 D HN 0.475 nan 8.370 nan 0.000 0.443 54 L N 2.126 123.341 121.223 -0.013 0.000 2.499 54 L HA 0.144 4.484 4.340 -0.000 0.000 0.273 54 L C 0.229 177.059 176.870 -0.068 0.000 1.195 54 L CA 1.003 55.831 54.840 -0.019 0.000 0.882 54 L CB 0.386 42.440 42.059 -0.009 0.000 1.133 54 L HN 0.280 nan 8.230 nan 0.000 0.483 55 S N 3.820 119.402 115.700 -0.197 0.000 2.651 55 S HA 0.839 5.309 4.470 -0.000 0.000 0.279 55 S C -1.040 173.368 174.600 -0.320 0.000 1.148 55 S CA -0.640 57.346 58.200 -0.358 0.000 0.837 55 S CB 0.922 63.804 63.200 -0.530 0.000 1.138 55 S HN 0.471 nan 8.310 nan 0.000 0.478 56 F N -0.188 119.647 119.950 -0.191 0.000 2.613 56 F HA 0.867 5.394 4.527 -0.000 0.000 0.314 56 F C -0.021 175.802 175.800 0.038 0.000 1.075 56 F CA -0.913 57.004 58.000 -0.138 0.000 0.945 56 F CB 1.020 39.856 39.000 -0.274 0.000 1.310 56 F HN 0.422 nan 8.300 nan 0.000 0.467 57 S N 0.269 116.160 115.700 0.319 0.000 2.694 57 S HA 0.257 4.727 4.470 -0.000 0.000 0.278 57 S C 0.950 175.544 174.600 -0.009 0.000 1.152 57 S CA -0.834 57.465 58.200 0.165 0.000 1.010 57 S CB 1.253 64.522 63.200 0.114 0.000 1.104 57 S HN 0.806 nan 8.310 nan 0.000 0.547 58 K N 0.785 121.116 120.400 -0.115 0.000 2.362 58 K HA -0.116 4.204 4.320 -0.000 0.000 0.200 58 K C 0.424 176.778 176.600 -0.411 0.000 1.046 58 K CA 1.386 57.504 56.287 -0.282 0.000 0.952 58 K CB -0.170 32.223 32.500 -0.179 0.000 0.753 58 K HN 0.630 nan 8.250 nan 0.000 0.466 59 D N -1.824 118.435 120.400 -0.234 0.000 2.358 59 D HA -0.078 4.562 4.640 -0.000 0.000 0.224 59 D C -0.276 175.997 176.300 -0.046 0.000 1.123 59 D CA -0.235 53.673 54.000 -0.154 0.000 0.833 59 D CB -0.565 40.215 40.800 -0.033 0.000 0.946 59 D HN 0.397 nan 8.370 nan 0.000 0.505 60 W N 0.140 121.381 121.300 -0.098 0.000 1.628 60 W HA -0.292 4.368 4.660 -0.000 0.000 0.245 60 W C 0.539 176.822 176.519 -0.393 0.000 0.995 60 W CA 0.542 57.706 57.345 -0.301 0.000 0.424 60 W CB -2.204 27.044 29.460 -0.354 0.000 2.004 60 W HN 0.216 nan 8.180 nan 0.000 1.271 61 S N 0.480 116.149 115.700 -0.052 0.000 2.601 61 S HA 0.673 5.143 4.470 -0.000 0.000 0.271 61 S C -0.311 174.160 174.600 -0.215 0.000 1.305 61 S CA -0.621 57.510 58.200 -0.115 0.000 1.022 61 S CB 1.058 64.259 63.200 0.002 0.000 0.940 61 S HN 0.048 nan 8.310 nan 0.000 0.525 62 F N 1.441 121.219 119.950 -0.285 0.000 2.399 62 F HA 0.607 5.134 4.527 -0.000 0.000 0.328 62 F C 0.041 175.521 175.800 -0.534 0.000 1.084 62 F CA -0.705 56.981 58.000 -0.523 0.000 1.053 62 F CB 1.207 39.632 39.000 -0.958 0.000 1.209 62 F HN 0.753 nan 8.300 nan 0.000 0.502 63 Y N -0.014 120.266 120.300 -0.034 0.000 2.544 63 Y HA 0.827 5.377 4.550 -0.000 0.000 0.342 63 Y C -2.082 173.927 175.900 0.181 0.000 1.062 63 Y CA -1.725 56.402 58.100 0.045 0.000 1.023 63 Y CB 1.104 39.536 38.460 -0.047 0.000 1.308 63 Y HN 0.455 nan 8.280 nan 0.000 0.457 64 L N 3.689 125.142 121.223 0.384 0.000 2.388 64 L HA 0.566 4.905 4.340 -0.000 0.000 0.264 64 L C -1.501 175.593 176.870 0.374 0.000 0.998 64 L CA -1.215 53.828 54.840 0.338 0.000 0.817 64 L CB 2.447 44.742 42.059 0.393 0.000 1.338 64 L HN 0.732 nan 8.230 nan 0.000 0.414 65 L N 2.067 123.501 121.223 0.352 0.000 2.296 65 L HA 0.528 4.868 4.340 -0.000 0.000 0.286 65 L C -1.438 175.564 176.870 0.220 0.000 1.023 65 L CA 0.028 55.108 54.840 0.399 0.000 0.812 65 L CB 0.946 43.249 42.059 0.406 0.000 1.223 65 L HN 0.259 nan 8.230 nan 0.000 0.421 66 Y N 5.591 126.021 120.300 0.216 0.000 2.364 66 Y HA 0.624 5.174 4.550 -0.000 0.000 0.340 66 Y C -0.617 175.352 175.900 0.114 0.000 0.975 66 Y CA -0.332 57.831 58.100 0.104 0.000 1.089 66 Y CB 1.546 40.011 38.460 0.008 0.000 1.192 66 Y HN 0.613 nan 8.280 nan 0.000 0.454 67 Y N -0.643 119.733 120.300 0.126 0.000 2.638 67 Y HA 0.836 5.386 4.550 -0.000 0.000 0.335 67 Y C -1.048 174.903 175.900 0.084 0.000 1.155 67 Y CA -1.169 56.962 58.100 0.051 0.000 1.046 67 Y CB 2.080 40.549 38.460 0.015 0.000 1.303 67 Y HN 0.546 nan 8.280 nan 0.000 0.460 68 T N 0.643 115.347 114.554 0.251 0.000 2.886 68 T HA 0.271 4.621 4.350 -0.000 0.000 0.330 68 T C -1.706 173.126 174.700 0.220 0.000 1.488 68 T CA -0.734 61.477 62.100 0.186 0.000 1.054 68 T CB 1.460 70.354 68.868 0.044 0.000 1.348 68 T HN 0.840 nan 8.240 nan 0.000 0.489 69 E N 1.855 122.146 120.200 0.153 0.000 2.398 69 E HA 0.523 4.873 4.350 -0.000 0.000 0.263 69 E C -0.694 175.931 176.600 0.043 0.000 1.046 69 E CA -0.081 56.262 56.400 -0.094 0.000 0.908 69 E CB 0.530 30.143 29.700 -0.146 0.000 0.963 69 E HN 0.442 nan 8.360 nan 0.000 0.431 70 F N -1.227 118.520 119.950 -0.339 0.000 2.703 70 F HA 0.387 4.914 4.527 -0.000 0.000 0.308 70 F C -1.402 174.217 175.800 -0.303 0.000 1.126 70 F CA -1.013 56.805 58.000 -0.302 0.000 0.959 70 F CB 1.273 39.989 39.000 -0.473 0.000 1.297 70 F HN 0.101 nan 8.300 nan 0.000 0.441 71 T N 4.978 119.216 114.554 -0.526 0.000 2.912 71 T HA 0.444 4.794 4.350 -0.000 0.000 0.326 71 T C -2.789 171.634 174.700 -0.462 0.000 1.080 71 T CA -1.129 60.651 62.100 -0.534 0.000 1.000 71 T CB 1.044 69.774 68.868 -0.230 0.000 1.008 71 T HN 0.471 nan 8.240 nan 0.000 0.473 72 P HA 0.319 nan 4.420 nan 0.000 0.271 72 P C -0.598 176.707 177.300 0.007 0.000 1.218 72 P CA -0.182 62.785 63.100 -0.220 0.000 0.780 72 P CB 0.740 32.340 31.700 -0.167 0.000 0.901 73 T N 0.737 115.385 114.554 0.158 0.000 2.900 73 T HA 0.116 4.465 4.350 -0.000 0.000 0.295 73 T C 1.108 175.887 174.700 0.132 0.000 1.044 73 T CA -0.412 61.757 62.100 0.115 0.000 0.995 73 T CB 1.993 70.926 68.868 0.109 0.000 1.072 73 T HN 0.514 nan 8.240 nan 0.000 0.473 74 E N 1.540 121.791 120.200 0.085 0.000 2.172 74 E HA -0.308 4.042 4.350 -0.000 0.000 0.213 74 E C 1.583 178.231 176.600 0.080 0.000 1.051 74 E CA 2.000 58.442 56.400 0.071 0.000 0.860 74 E CB 0.134 29.861 29.700 0.046 0.000 0.755 74 E HN 0.443 nan 8.360 nan 0.000 0.462 75 K N 0.199 120.648 120.400 0.082 0.000 2.413 75 K HA 0.138 4.458 4.320 -0.000 0.000 0.204 75 K C -0.829 175.821 176.600 0.083 0.000 1.041 75 K CA -0.065 56.263 56.287 0.070 0.000 1.082 75 K CB 0.323 32.849 32.500 0.044 0.000 0.871 75 K HN -0.062 nan 8.250 nan 0.000 0.535 76 D N 2.210 122.692 120.400 0.136 0.000 2.264 76 D HA 0.212 4.852 4.640 -0.000 0.000 0.250 76 D C -0.961 175.439 176.300 0.166 0.000 1.113 76 D CA 0.024 54.100 54.000 0.126 0.000 0.871 76 D CB 1.357 42.295 40.800 0.229 0.000 1.167 76 D HN 0.090 nan 8.370 nan 0.000 0.447 77 E N 1.388 121.591 120.200 0.005 0.000 2.134 77 E HA 0.285 4.635 4.350 -0.000 0.000 0.278 77 E C -0.975 175.566 176.600 -0.098 0.000 0.959 77 E CA -0.528 55.901 56.400 0.048 0.000 0.783 77 E CB 0.829 30.541 29.700 0.020 0.000 1.095 77 E HN 0.319 nan 8.360 nan 0.000 0.399 78 Y N 1.542 121.970 120.300 0.214 0.000 2.393 78 Y HA 0.724 5.274 4.550 -0.000 0.000 0.341 78 Y C 0.252 176.228 175.900 0.127 0.000 0.988 78 Y CA -0.616 57.570 58.100 0.143 0.000 1.078 78 Y CB 2.024 40.541 38.460 0.095 0.000 1.203 78 Y HN 0.575 nan 8.280 nan 0.000 0.453 79 A N 0.925 123.846 122.820 0.168 0.000 2.533 79 A HA 0.774 5.094 4.320 -0.000 0.000 0.293 79 A C -1.786 175.827 177.584 0.048 0.000 1.228 79 A CA -0.727 51.376 52.037 0.110 0.000 0.689 79 A CB 1.305 20.344 19.000 0.064 0.000 1.303 79 A HN 0.782 nan 8.150 nan 0.000 0.444 80 c N 0.502 119.116 118.600 0.024 0.000 2.432 80 c HA 0.771 5.340 4.570 -0.000 0.000 0.334 80 c C -0.415 173.648 174.090 -0.046 0.000 1.155 80 c CA -0.456 55.857 56.329 -0.026 0.000 1.335 80 c CB 0.127 42.628 42.510 -0.015 0.000 1.964 80 c HN 0.838 nan 8.230 nan 0.000 0.444 81 R N 4.959 125.410 120.500 -0.081 0.000 2.343 81 R HA 0.781 5.121 4.340 -0.000 0.000 0.320 81 R C -1.556 174.668 176.300 -0.127 0.000 0.956 81 R CA -0.291 55.760 56.100 -0.082 0.000 0.836 81 R CB 1.434 31.693 30.300 -0.068 0.000 1.151 81 R HN 0.643 nan 8.270 nan 0.000 0.450 82 V N 4.235 124.081 119.914 -0.113 0.000 2.540 82 V HA 0.352 4.472 4.120 -0.000 0.000 0.302 82 V C -0.627 175.409 176.094 -0.097 0.000 1.035 82 V CA -0.946 61.267 62.300 -0.144 0.000 0.873 82 V CB 1.912 33.638 31.823 -0.161 0.000 0.992 82 V HN 0.718 nan 8.190 nan 0.000 0.428 83 N N 2.438 121.078 118.700 -0.099 0.000 2.284 83 N HA 0.516 5.256 4.740 -0.000 0.000 0.300 83 N C -1.264 174.240 175.510 -0.012 0.000 1.047 83 N CA -0.400 52.620 53.050 -0.051 0.000 0.821 83 N CB 1.289 39.738 38.487 -0.062 0.000 1.337 83 N HN 0.871 nan 8.380 nan 0.000 0.482 84 H N 2.218 121.231 119.070 -0.095 0.000 3.038 84 H HA 0.150 4.706 4.556 -0.000 0.000 0.362 84 H C 0.215 175.525 175.328 -0.030 0.000 1.167 84 H CA -0.477 55.523 56.048 -0.080 0.000 1.197 84 H CB 1.844 31.551 29.762 -0.092 0.000 1.840 84 H HN 0.312 nan 8.280 nan 0.000 0.540 85 V N 3.840 123.521 119.914 -0.387 0.000 2.546 85 V HA -0.238 3.882 4.120 -0.000 0.000 0.254 85 V C 2.016 178.108 176.094 -0.003 0.000 1.076 85 V CA 3.073 65.266 62.300 -0.178 0.000 1.087 85 V CB -0.657 31.040 31.823 -0.210 0.000 0.674 85 V HN 0.911 nan 8.190 nan 0.000 0.470 86 T N -1.867 112.793 114.554 0.177 0.000 3.098 86 T HA 0.090 4.440 4.350 -0.000 0.000 0.266 86 T C 0.508 175.283 174.700 0.125 0.000 1.145 86 T CA 0.473 62.697 62.100 0.206 0.000 1.092 86 T CB -0.509 68.547 68.868 0.314 0.000 0.908 86 T HN 0.419 nan 8.240 nan 0.000 0.526 87 L N 1.990 123.272 121.223 0.098 0.000 2.333 87 L HA 0.413 4.753 4.340 -0.000 0.000 0.280 87 L C 1.441 178.329 176.870 0.030 0.000 1.004 87 L CA -0.740 54.135 54.840 0.059 0.000 0.820 87 L CB 1.959 44.051 42.059 0.055 0.000 1.247 87 L HN 0.110 nan 8.230 nan 0.000 0.416 88 S N 1.540 117.254 115.700 0.024 0.000 2.447 88 S HA -0.069 4.401 4.470 -0.000 0.000 0.233 88 S C 0.416 175.020 174.600 0.006 0.000 1.006 88 S CA 0.356 58.564 58.200 0.013 0.000 0.957 88 S CB -0.227 62.980 63.200 0.013 0.000 0.773 88 S HN 0.755 nan 8.310 nan 0.000 0.507 89 Q N -0.395 119.409 119.800 0.006 0.000 2.534 89 Q HA 0.596 4.935 4.340 -0.000 0.000 0.290 89 Q C -3.346 172.652 176.000 -0.004 0.000 0.991 89 Q CA -2.605 53.197 55.803 -0.002 0.000 0.783 89 Q CB 0.485 29.221 28.738 -0.003 0.000 1.470 89 Q HN -0.042 nan 8.270 nan 0.000 0.406 90 P HA -0.025 nan 4.420 nan 0.000 0.266 90 P C -1.255 176.034 177.300 -0.017 0.000 1.195 90 P CA 0.158 63.245 63.100 -0.021 0.000 0.768 90 P CB 0.616 32.297 31.700 -0.031 0.000 0.838 91 K N 2.478 122.865 120.400 -0.022 0.000 2.244 91 K HA 0.520 4.840 4.320 -0.000 0.000 0.260 91 K C -0.866 175.722 176.600 -0.019 0.000 0.951 91 K CA -0.753 55.525 56.287 -0.014 0.000 0.826 91 K CB 0.552 33.047 32.500 -0.010 0.000 1.108 91 K HN 0.246 nan 8.250 nan 0.000 0.433 92 I N 3.578 124.144 120.570 -0.007 0.000 2.441 92 I HA 0.310 4.479 4.170 -0.000 0.000 0.295 92 I C -0.984 175.144 176.117 0.018 0.000 0.994 92 I CA -0.812 60.487 61.300 -0.001 0.000 1.144 92 I CB 2.103 40.104 38.000 0.001 0.000 1.314 92 I HN 0.232 nan 8.210 nan 0.000 0.445 93 V N 5.253 125.185 119.914 0.030 0.000 2.409 93 V HA 0.379 4.499 4.120 -0.000 0.000 0.290 93 V C -0.060 176.088 176.094 0.089 0.000 1.017 93 V CA -0.918 61.417 62.300 0.058 0.000 0.841 93 V CB 1.541 33.406 31.823 0.070 0.000 1.003 93 V HN 0.601 nan 8.190 nan 0.000 0.426 94 K N 3.553 124.009 120.400 0.094 0.000 2.237 94 K HA 0.245 4.564 4.320 -0.000 0.000 0.270 94 K C -0.885 175.835 176.600 0.200 0.000 1.015 94 K CA -0.251 56.114 56.287 0.131 0.000 0.949 94 K CB 0.699 33.249 32.500 0.084 0.000 0.976 94 K HN 0.640 nan 8.250 nan 0.000 0.472 95 W N 4.951 126.296 121.300 0.074 0.000 2.335 95 W HA 0.317 4.977 4.660 -0.000 0.000 0.307 95 W C -0.985 175.594 176.519 0.101 0.000 1.117 95 W CA -0.512 56.882 57.345 0.081 0.000 1.228 95 W CB 0.808 30.304 29.460 0.060 0.000 1.240 95 W HN 0.456 nan 8.180 nan 0.000 0.468 96 D N 5.892 125.990 120.400 -0.502 0.000 2.502 96 D HA 0.135 4.775 4.640 -0.000 0.000 0.249 96 D C 1.336 177.127 176.300 -0.849 0.000 1.092 96 D CA -0.388 53.246 54.000 -0.611 0.000 0.839 96 D CB 1.631 42.277 40.800 -0.256 0.000 1.264 96 D HN 0.725 nan 8.370 nan 0.000 0.511 97 R N 2.828 122.734 120.500 -0.990 0.000 2.081 97 R HA -0.042 4.297 4.340 -0.000 0.000 0.235 97 R C 0.106 176.248 176.300 -0.263 0.000 1.131 97 R CA 0.687 56.405 56.100 -0.636 0.000 0.960 97 R CB -0.028 30.024 30.300 -0.413 0.000 0.856 97 R HN 0.340 nan 8.270 nan 0.000 0.436 98 D N 0.000 120.270 120.400 -0.217 0.000 6.856 98 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 98 D CA 0.000 53.929 54.000 -0.118 0.000 0.868 98 D CB 0.000 40.750 40.800 -0.083 0.000 0.688 98 D HN 0.000 nan 8.370 nan 0.000 0.683