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 1s7u_1_K DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 61.285 61.300 -0.025 0.000 1.566 1 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 2 Q N 3.056 122.911 119.800 0.091 0.000 2.293 2 Q HA 0.415 4.755 4.340 0.000 0.000 0.251 2 Q C -0.787 175.319 176.000 0.177 0.000 0.930 2 Q CA 0.113 56.028 55.803 0.186 0.000 0.893 2 Q CB 1.356 30.203 28.738 0.182 0.000 1.215 2 Q HN 0.078 nan 8.270 nan 0.000 0.425 3 K N 1.437 121.989 120.400 0.254 0.000 2.463 3 K HA 0.257 4.577 4.320 0.000 0.000 0.255 3 K C -0.637 176.064 176.600 0.169 0.000 0.942 3 K CA -0.482 55.920 56.287 0.192 0.000 0.814 3 K CB 1.931 34.552 32.500 0.202 0.000 1.122 3 K HN 0.540 nan 8.250 nan 0.000 0.425 4 T N 2.153 116.771 114.554 0.107 0.000 2.817 4 T HA 0.306 4.656 4.350 0.000 0.000 0.293 4 T C -2.277 172.432 174.700 0.014 0.000 0.964 4 T CA -1.887 60.242 62.100 0.049 0.000 1.085 4 T CB 0.494 69.400 68.868 0.064 0.000 0.921 4 T HN 0.221 nan 8.240 nan 0.000 0.502 5 P HA 0.115 nan 4.420 nan 0.000 0.265 5 P C -0.670 176.636 177.300 0.010 0.000 1.193 5 P CA -0.089 63.001 63.100 -0.017 0.000 0.765 5 P CB 0.424 31.990 31.700 -0.224 0.000 0.823 6 Q N 2.417 122.241 119.800 0.040 0.000 2.241 6 Q HA 0.546 4.887 4.340 0.000 0.000 0.254 6 Q C -0.022 175.985 176.000 0.011 0.000 0.917 6 Q CA -0.416 55.400 55.803 0.022 0.000 0.919 6 Q CB 1.584 30.331 28.738 0.016 0.000 1.237 6 Q HN 0.458 nan 8.270 nan 0.000 0.434 7 I N 1.522 122.110 120.570 0.031 0.000 2.498 7 I HA 0.313 4.483 4.170 0.000 0.000 0.290 7 I C -0.282 175.904 176.117 0.116 0.000 1.032 7 I CA -0.545 60.788 61.300 0.054 0.000 1.073 7 I CB 2.020 40.037 38.000 0.028 0.000 1.251 7 I HN 0.273 nan 8.210 nan 0.000 0.426 8 Q N 4.805 124.728 119.800 0.205 0.000 2.356 8 Q HA 0.668 5.008 4.340 0.000 0.000 0.270 8 Q C -1.517 174.712 176.000 0.381 0.000 1.058 8 Q CA -0.851 55.141 55.803 0.316 0.000 0.802 8 Q CB 3.606 32.577 28.738 0.389 0.000 1.303 8 Q HN 0.394 nan 8.270 nan 0.000 0.444 9 V N 3.654 123.781 119.914 0.356 0.000 2.444 9 V HA 0.596 4.716 4.120 0.000 0.000 0.294 9 V C -1.229 175.103 176.094 0.397 0.000 1.022 9 V CA -0.723 61.708 62.300 0.218 0.000 0.850 9 V CB 0.528 32.452 31.823 0.169 0.000 0.992 9 V HN 0.745 nan 8.190 nan 0.000 0.426 10 Y N 1.737 122.092 120.300 0.091 0.000 2.641 10 Y HA 0.752 5.302 4.550 0.000 0.000 0.333 10 Y C -0.231 175.626 175.900 -0.073 0.000 1.174 10 Y CA -1.241 56.958 58.100 0.165 0.000 1.057 10 Y CB 0.975 39.529 38.460 0.157 0.000 1.322 10 Y HN 0.551 nan 8.280 nan 0.000 0.457 11 S N 1.485 117.263 115.700 0.131 0.000 2.610 11 S HA 0.380 4.850 4.470 0.000 0.000 0.273 11 S C 0.893 175.552 174.600 0.097 0.000 1.274 11 S CA -0.383 57.825 58.200 0.014 0.000 1.023 11 S CB 1.963 65.300 63.200 0.228 0.000 0.962 11 S HN 1.032 nan 8.310 nan 0.000 0.523 12 R N 0.885 121.351 120.500 -0.057 0.000 2.073 12 R HA -0.055 4.285 4.340 0.000 0.000 0.234 12 R C 0.237 176.384 176.300 -0.256 0.000 1.134 12 R CA 1.200 57.179 56.100 -0.201 0.000 0.952 12 R CB -0.197 29.858 30.300 -0.408 0.000 0.850 12 R HN 0.792 nan 8.270 nan 0.000 0.433 13 H N -0.423 118.701 119.070 0.089 0.000 2.595 13 H HA 0.326 4.882 4.556 0.000 0.000 0.346 13 H C -2.281 173.113 175.328 0.109 0.000 1.181 13 H CA -2.805 53.288 56.048 0.075 0.000 1.242 13 H CB 0.967 30.752 29.762 0.039 0.000 1.652 13 H HN 0.035 nan 8.280 nan 0.000 0.548 14 P HA -0.012 nan 4.420 nan 0.000 0.261 14 P C -2.321 175.088 177.300 0.181 0.000 1.183 14 P CA -0.582 62.623 63.100 0.175 0.000 0.761 14 P CB -0.262 31.511 31.700 0.121 0.000 0.785 15 P HA 0.160 nan 4.420 nan 0.000 0.276 15 P C -0.613 176.774 177.300 0.145 0.000 1.235 15 P CA 0.261 63.509 63.100 0.247 0.000 0.772 15 P CB 0.864 32.848 31.700 0.474 0.000 0.871 16 E N 2.692 122.942 120.200 0.082 0.000 2.265 16 E HA 0.176 4.527 4.350 0.000 0.000 0.262 16 E C -0.691 175.920 176.600 0.020 0.000 0.889 16 E CA -0.746 55.682 56.400 0.046 0.000 0.789 16 E CB 0.812 30.524 29.700 0.020 0.000 1.221 16 E HN 0.286 nan 8.360 nan 0.000 0.414 17 N N 2.064 120.788 118.700 0.041 0.000 2.357 17 N HA 0.046 4.787 4.740 0.000 0.000 0.257 17 N C 0.876 176.387 175.510 0.002 0.000 1.250 17 N CA 1.753 54.823 53.050 0.033 0.000 0.862 17 N CB 1.030 39.547 38.487 0.050 0.000 1.066 17 N HN 0.905 nan 8.380 nan 0.000 0.468 18 G N 1.043 109.833 108.800 -0.017 0.000 2.175 18 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 18 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 18 G C 0.169 175.040 174.900 -0.050 0.000 0.982 18 G CA 0.221 45.307 45.100 -0.024 0.000 0.641 18 G HN 0.621 nan 8.290 nan 0.000 0.527 19 K N 1.132 121.484 120.400 -0.081 0.000 2.358 19 K HA 0.549 4.870 4.320 0.000 0.000 0.260 19 K C -2.591 173.916 176.600 -0.156 0.000 0.956 19 K CA -2.357 53.874 56.287 -0.093 0.000 0.834 19 K CB 1.920 34.379 32.500 -0.070 0.000 1.102 19 K HN -0.063 nan 8.250 nan 0.000 0.431 20 P HA -0.002 nan 4.420 nan 0.000 0.264 20 P C -0.962 176.262 177.300 -0.128 0.000 1.183 20 P CA 0.144 63.164 63.100 -0.134 0.000 0.763 20 P CB 0.511 32.172 31.700 -0.066 0.000 0.807 21 N N 1.980 120.585 118.700 -0.158 0.000 3.243 21 N HA 0.489 5.229 4.740 0.000 0.000 0.280 21 N C -1.694 173.903 175.510 0.144 0.000 1.545 21 N CA -0.556 52.473 53.050 -0.035 0.000 0.854 21 N CB 1.389 39.727 38.487 -0.248 0.000 1.612 21 N HN 0.101 nan 8.380 nan 0.000 0.577 22 I N 1.913 122.619 120.570 0.227 0.000 2.466 22 I HA 0.331 4.501 4.170 0.000 0.000 0.289 22 I C -0.756 175.350 176.117 -0.019 0.000 1.026 22 I CA -0.831 60.562 61.300 0.155 0.000 1.078 22 I CB 2.036 40.070 38.000 0.057 0.000 1.249 22 I HN 0.349 nan 8.210 nan 0.000 0.429 23 L N 7.524 128.510 121.223 -0.394 0.000 2.307 23 L HA 0.482 4.823 4.340 0.000 0.000 0.282 23 L C -0.463 176.081 176.870 -0.544 0.000 1.051 23 L CA 0.081 54.379 54.840 -0.903 0.000 0.804 23 L CB 0.810 41.873 42.059 -1.660 0.000 1.197 23 L HN 0.475 nan 8.230 nan 0.000 0.431 24 N N 2.957 121.268 118.700 -0.649 0.000 2.314 24 N HA 0.405 5.145 4.740 0.000 0.000 0.304 24 N C -1.513 173.704 175.510 -0.489 0.000 1.073 24 N CA -0.330 52.371 53.050 -0.582 0.000 0.822 24 N CB 1.953 39.843 38.487 -0.994 0.000 1.280 24 N HN 0.618 nan 8.380 nan 0.000 0.489 25 c N 3.589 122.064 118.600 -0.208 0.000 2.322 25 c HA 0.473 5.043 4.570 0.000 0.000 0.324 25 c C -1.118 173.053 174.090 0.134 0.000 1.249 25 c CA -0.683 55.619 56.329 -0.045 0.000 1.453 25 c CB -1.153 41.331 42.510 -0.043 0.000 2.145 25 c HN 0.652 nan 8.230 nan 0.000 0.466 26 Y N 5.873 126.231 120.300 0.098 0.000 2.334 26 Y HA 0.677 5.228 4.550 0.000 0.000 0.336 26 Y C -0.741 175.266 175.900 0.179 0.000 0.960 26 Y CA -0.784 57.427 58.100 0.185 0.000 1.164 26 Y CB 1.336 39.989 38.460 0.323 0.000 1.155 26 Y HN 0.531 nan 8.280 nan 0.000 0.478 27 V N 6.560 126.471 119.914 -0.005 0.000 2.409 27 V HA 0.602 4.722 4.120 0.000 0.000 0.291 27 V C -0.142 176.004 176.094 0.086 0.000 1.020 27 V CA -0.371 61.938 62.300 0.017 0.000 0.848 27 V CB 1.331 33.178 31.823 0.040 0.000 0.990 27 V HN 0.880 nan 8.190 nan 0.000 0.430 28 T N 0.870 115.440 114.554 0.027 0.000 2.864 28 T HA 0.555 4.906 4.350 0.000 0.000 0.289 28 T C -0.323 174.453 174.700 0.128 0.000 1.082 28 T CA -0.596 61.511 62.100 0.011 0.000 1.009 28 T CB 1.956 70.663 68.868 -0.268 0.000 1.234 28 T HN 0.436 nan 8.240 nan 0.000 0.526 29 Q N -0.469 119.343 119.800 0.020 0.000 2.494 29 Q HA -0.144 4.196 4.340 0.000 0.000 0.272 29 Q C -0.542 175.529 176.000 0.117 0.000 1.145 29 Q CA 0.771 56.600 55.803 0.043 0.000 0.943 29 Q CB -2.599 26.166 28.738 0.045 0.000 1.338 29 Q HN 0.813 nan 8.270 nan 0.000 0.492 30 F N -1.664 118.343 119.950 0.094 0.000 2.523 30 F HA 0.836 5.363 4.527 0.000 0.000 0.329 30 F C -0.023 175.939 175.800 0.269 0.000 1.061 30 F CA -1.320 56.696 58.000 0.027 0.000 0.967 30 F CB 1.543 40.373 39.000 -0.283 0.000 1.218 30 F HN 0.063 nan 8.300 nan 0.000 0.480 31 H N 1.184 120.497 119.070 0.405 0.000 3.086 31 H HA 0.411 4.967 4.556 0.000 0.000 0.353 31 H C -3.013 172.588 175.328 0.455 0.000 1.134 31 H CA -1.765 54.531 56.048 0.413 0.000 1.248 31 H CB 2.791 32.720 29.762 0.279 0.000 1.878 31 H HN 0.502 nan 8.280 nan 0.000 0.527 32 P HA 0.121 nan 4.420 nan 0.000 0.275 32 P C -2.275 174.963 177.300 -0.105 0.000 1.266 32 P CA -1.387 61.558 63.100 -0.259 0.000 0.793 32 P CB 0.629 32.261 31.700 -0.112 0.000 1.074 33 P HA -0.137 nan 4.420 nan 0.000 0.223 33 P C 0.727 178.004 177.300 -0.038 0.000 1.151 33 P CA 1.288 64.016 63.100 -0.622 0.000 0.787 33 P CB -0.386 30.475 31.700 -1.399 0.000 0.788 34 H N 0.851 119.850 119.070 -0.119 0.000 2.929 34 H HA 0.308 4.865 4.556 0.000 0.000 0.317 34 H C -0.419 174.883 175.328 -0.044 0.000 1.031 34 H CA 0.430 56.427 56.048 -0.084 0.000 1.466 34 H CB 0.050 29.737 29.762 -0.124 0.000 1.482 34 H HN 0.021 nan 8.280 nan 0.000 0.561 35 I N 4.131 124.353 120.570 -0.580 0.000 2.908 35 I HA 0.174 4.344 4.170 0.000 0.000 0.300 35 I C -1.367 174.481 176.117 -0.448 0.000 1.385 35 I CA -0.560 60.492 61.300 -0.412 0.000 1.004 35 I CB 2.350 40.071 38.000 -0.465 0.000 1.309 35 I HN 0.616 nan 8.210 nan 0.000 0.449 36 E N 6.560 126.586 120.200 -0.290 0.000 2.165 36 E HA 0.580 4.930 4.350 0.000 0.000 0.266 36 E C -1.389 175.121 176.600 -0.150 0.000 0.889 36 E CA -0.562 55.719 56.400 -0.197 0.000 0.756 36 E CB 2.439 32.062 29.700 -0.128 0.000 1.131 36 E HN 0.355 nan 8.360 nan 0.000 0.411 37 I N 2.803 123.298 120.570 -0.125 0.000 2.465 37 I HA 0.250 4.421 4.170 0.000 0.000 0.291 37 I C -0.483 175.588 176.117 -0.076 0.000 1.014 37 I CA -0.640 60.600 61.300 -0.100 0.000 1.093 37 I CB 1.743 39.689 38.000 -0.090 0.000 1.267 37 I HN 0.340 nan 8.210 nan 0.000 0.431 38 Q N 6.461 126.218 119.800 -0.071 0.000 2.372 38 Q HA 0.664 5.005 4.340 0.000 0.000 0.273 38 Q C -1.290 174.672 176.000 -0.063 0.000 1.078 38 Q CA -0.877 54.890 55.803 -0.061 0.000 0.806 38 Q CB 3.215 31.921 28.738 -0.053 0.000 1.332 38 Q HN 0.518 nan 8.270 nan 0.000 0.435 39 M N 2.885 122.451 119.600 -0.057 0.000 2.336 39 M HA 0.531 5.011 4.480 0.000 0.000 0.342 39 M C -1.001 175.284 176.300 -0.024 0.000 1.128 39 M CA -0.581 54.688 55.300 -0.051 0.000 1.016 39 M CB 1.085 33.644 32.600 -0.068 0.000 1.665 39 M HN 0.436 nan 8.290 nan 0.000 0.445 40 L N 2.595 123.811 121.223 -0.012 0.000 2.362 40 L HA 0.573 4.913 4.340 0.000 0.000 0.275 40 L C -0.387 176.469 176.870 -0.024 0.000 0.998 40 L CA -0.709 54.121 54.840 -0.017 0.000 0.820 40 L CB 2.057 44.095 42.059 -0.036 0.000 1.270 40 L HN 0.653 nan 8.230 nan 0.000 0.415 41 K N 3.528 123.878 120.400 -0.082 0.000 2.293 41 K HA 0.282 4.602 4.320 0.000 0.000 0.267 41 K C -0.283 176.206 176.600 -0.185 0.000 1.010 41 K CA -0.438 55.675 56.287 -0.290 0.000 0.875 41 K CB 0.594 32.958 32.500 -0.227 0.000 1.106 41 K HN 0.653 nan 8.250 nan 0.000 0.450 42 N N 3.374 121.962 118.700 -0.187 0.000 2.727 42 N HA -0.214 4.526 4.740 0.000 0.000 0.249 42 N C 0.512 176.009 175.510 -0.020 0.000 1.048 42 N CA 1.383 54.389 53.050 -0.074 0.000 0.714 42 N CB -1.312 37.130 38.487 -0.075 0.000 0.959 42 N HN 1.107 nan 8.380 nan 0.000 0.544 43 G N -1.112 107.691 108.800 0.005 0.000 2.189 43 G HA2 -0.378 3.582 3.960 0.000 0.000 0.267 43 G HA3 -0.378 3.582 3.960 0.000 0.000 0.267 43 G C 0.074 174.972 174.900 -0.004 0.000 0.975 43 G CA 1.047 46.158 45.100 0.018 0.000 0.644 43 G HN 0.619 nan 8.290 nan 0.000 0.537 44 K N 0.537 120.925 120.400 -0.019 0.000 2.182 44 K HA 0.472 4.792 4.320 0.000 0.000 0.262 44 K C 0.465 177.054 176.600 -0.018 0.000 0.957 44 K CA -0.846 55.431 56.287 -0.017 0.000 0.842 44 K CB 0.777 33.267 32.500 -0.017 0.000 1.099 44 K HN 0.114 nan 8.250 nan 0.000 0.438 45 K N 4.638 125.028 120.400 -0.015 0.000 2.447 45 K HA 0.057 4.377 4.320 0.000 0.000 0.281 45 K C -0.455 176.139 176.600 -0.010 0.000 1.031 45 K CA -0.034 56.243 56.287 -0.017 0.000 1.019 45 K CB 0.326 32.815 32.500 -0.018 0.000 0.918 45 K HN 0.530 nan 8.250 nan 0.000 0.476 46 I N 8.643 129.209 120.570 -0.007 0.000 2.396 46 I HA 0.052 4.222 4.170 0.000 0.000 0.289 46 I C -1.072 175.038 176.117 -0.012 0.000 1.056 46 I CA -1.793 59.509 61.300 0.004 0.000 1.365 46 I CB 1.194 39.206 38.000 0.020 0.000 1.407 46 I HN 0.672 nan 8.210 nan 0.000 0.509 47 P HA -0.142 nan 4.420 nan 0.000 0.214 47 P C 0.452 177.736 177.300 -0.027 0.000 1.162 47 P CA 1.172 64.263 63.100 -0.016 0.000 0.879 47 P CB 0.237 31.932 31.700 -0.008 0.000 0.786 48 K N 1.171 121.553 120.400 -0.030 0.000 2.244 48 K HA 0.358 4.678 4.320 0.000 0.000 0.263 48 K C -1.075 175.475 176.600 -0.084 0.000 1.103 48 K CA -0.550 55.708 56.287 -0.048 0.000 0.966 48 K CB -0.043 32.434 32.500 -0.038 0.000 1.429 48 K HN -0.104 nan 8.250 nan 0.000 0.434 49 V N 4.205 124.061 119.914 -0.098 0.000 2.448 49 V HA 0.238 4.358 4.120 0.000 0.000 0.295 49 V C 0.122 176.113 176.094 -0.171 0.000 1.025 49 V CA -0.947 61.266 62.300 -0.146 0.000 0.859 49 V CB 1.812 33.570 31.823 -0.108 0.000 0.988 49 V HN 0.488 nan 8.190 nan 0.000 0.431 50 E N 3.855 123.867 120.200 -0.313 0.000 2.331 50 E HA 0.448 4.798 4.350 0.000 0.000 0.272 50 E C -0.678 175.850 176.600 -0.121 0.000 1.036 50 E CA -0.506 55.730 56.400 -0.272 0.000 0.864 50 E CB 1.863 31.242 29.700 -0.535 0.000 1.035 50 E HN 0.489 nan 8.360 nan 0.000 0.408 51 M N 1.890 121.482 119.600 -0.013 0.000 2.197 51 M HA 0.133 4.613 4.480 0.000 0.000 0.301 51 M C -0.378 175.969 176.300 0.078 0.000 0.987 51 M CA -0.450 54.874 55.300 0.040 0.000 0.921 51 M CB 1.597 34.204 32.600 0.011 0.000 1.569 51 M HN 0.438 nan 8.290 nan 0.000 0.431 52 S N 2.633 118.403 115.700 0.117 0.000 2.589 52 S HA 0.307 4.777 4.470 0.000 0.000 0.265 52 S C -0.119 174.528 174.600 0.077 0.000 1.342 52 S CA -0.517 57.748 58.200 0.108 0.000 1.005 52 S CB 0.367 63.650 63.200 0.138 0.000 0.909 52 S HN 0.699 nan 8.310 nan 0.000 0.555 53 D N 1.178 121.612 120.400 0.057 0.000 2.360 53 D HA 0.175 4.815 4.640 0.000 0.000 0.242 53 D C 0.442 176.758 176.300 0.027 0.000 1.184 53 D CA -0.069 53.955 54.000 0.040 0.000 0.930 53 D CB 0.469 41.287 40.800 0.030 0.000 1.161 53 D HN 0.814 nan 8.370 nan 0.000 0.447 54 M N -0.102 119.520 119.600 0.036 0.000 2.217 54 M HA 0.277 4.757 4.480 0.000 0.000 0.352 54 M C -0.816 175.472 176.300 -0.020 0.000 1.376 54 M CA 0.541 55.873 55.300 0.052 0.000 1.107 54 M CB 0.483 33.151 32.600 0.113 0.000 1.723 54 M HN -0.029 nan 8.290 nan 0.000 0.461 55 S N 3.865 119.428 115.700 -0.228 0.000 2.632 55 S HA 0.892 5.363 4.470 0.000 0.000 0.289 55 S C -1.002 173.298 174.600 -0.499 0.000 1.115 55 S CA -0.828 57.108 58.200 -0.440 0.000 0.889 55 S CB 1.573 64.344 63.200 -0.714 0.000 1.116 55 S HN 0.752 nan 8.310 nan 0.000 0.486 56 F N -0.855 118.836 119.950 -0.431 0.000 2.603 56 F HA 0.896 5.423 4.527 0.000 0.000 0.317 56 F C -0.304 175.460 175.800 -0.060 0.000 1.066 56 F CA -0.840 56.902 58.000 -0.431 0.000 0.941 56 F CB 0.777 39.227 39.000 -0.918 0.000 1.291 56 F HN 0.430 nan 8.300 nan 0.000 0.472 57 S N 0.514 116.356 115.700 0.237 0.000 2.730 57 S HA 0.273 4.744 4.470 0.000 0.000 0.284 57 S C 0.864 175.471 174.600 0.012 0.000 1.153 57 S CA -0.652 57.611 58.200 0.105 0.000 0.995 57 S CB 1.418 64.653 63.200 0.058 0.000 1.058 57 S HN 0.804 nan 8.310 nan 0.000 0.552 58 K N 0.633 120.959 120.400 -0.123 0.000 2.442 58 K HA -0.107 4.213 4.320 0.000 0.000 0.198 58 K C 0.288 176.636 176.600 -0.420 0.000 1.042 58 K CA 1.510 57.633 56.287 -0.273 0.000 0.958 58 K CB -0.409 31.958 32.500 -0.223 0.000 0.766 58 K HN 0.582 nan 8.250 nan 0.000 0.474 59 D N -0.846 119.410 120.400 -0.241 0.000 2.325 59 D HA -0.105 4.536 4.640 0.000 0.000 0.225 59 D C -0.100 176.176 176.300 -0.040 0.000 1.096 59 D CA -0.207 53.675 54.000 -0.197 0.000 0.844 59 D CB -0.462 40.307 40.800 -0.052 0.000 0.925 59 D HN 0.553 nan 8.370 nan 0.000 0.513 60 W N -0.241 121.066 121.300 0.011 0.000 1.277 60 W HA -0.295 4.365 4.660 0.000 0.000 0.236 60 W C 0.542 176.892 176.519 -0.282 0.000 0.973 60 W CA 0.427 57.668 57.345 -0.173 0.000 0.390 60 W CB -2.148 27.206 29.460 -0.178 0.000 1.977 60 W HN 0.199 nan 8.180 nan 0.000 1.223 61 S N 1.025 116.766 115.700 0.067 0.000 2.576 61 S HA 0.576 5.047 4.470 0.000 0.000 0.276 61 S C -0.251 174.227 174.600 -0.203 0.000 1.339 61 S CA -0.492 57.713 58.200 0.009 0.000 1.039 61 S CB 0.787 64.021 63.200 0.056 0.000 0.902 61 S HN 0.072 nan 8.310 nan 0.000 0.516 62 F N 1.691 121.452 119.950 -0.314 0.000 2.378 62 F HA 0.591 5.118 4.527 0.000 0.000 0.325 62 F C 0.193 175.555 175.800 -0.731 0.000 1.097 62 F CA -0.547 57.114 58.000 -0.564 0.000 1.079 62 F CB 0.997 39.506 39.000 -0.818 0.000 1.240 62 F HN 0.770 nan 8.300 nan 0.000 0.519 63 Y N -0.222 119.941 120.300 -0.227 0.000 2.571 63 Y HA 0.831 5.381 4.550 0.000 0.000 0.341 63 Y C -1.710 174.312 175.900 0.203 0.000 1.076 63 Y CA -1.676 56.406 58.100 -0.030 0.000 1.029 63 Y CB 1.332 39.769 38.460 -0.040 0.000 1.308 63 Y HN 0.436 nan 8.280 nan 0.000 0.461 64 I N 3.253 124.086 120.570 0.440 0.000 2.752 64 I HA 0.320 4.491 4.170 0.000 0.000 0.295 64 I C -1.794 174.564 176.117 0.403 0.000 1.219 64 I CA -0.930 60.579 61.300 0.349 0.000 1.030 64 I CB 2.603 40.770 38.000 0.278 0.000 1.259 64 I HN 0.690 nan 8.210 nan 0.000 0.423 65 L N 5.698 127.139 121.223 0.364 0.000 2.305 65 L HA 0.780 5.120 4.340 0.000 0.000 0.284 65 L C -0.287 176.709 176.870 0.210 0.000 1.013 65 L CA -0.041 54.994 54.840 0.326 0.000 0.819 65 L CB 1.278 43.496 42.059 0.265 0.000 1.227 65 L HN 0.659 nan 8.230 nan 0.000 0.417 66 A N 4.822 127.734 122.820 0.154 0.000 2.325 66 A HA 0.836 5.156 4.320 0.000 0.000 0.333 66 A C -0.956 176.685 177.584 0.095 0.000 1.155 66 A CA -0.344 51.748 52.037 0.092 0.000 0.814 66 A CB 0.564 19.573 19.000 0.016 0.000 1.206 66 A HN 0.948 nan 8.150 nan 0.000 0.482 67 H N -0.602 118.415 119.070 -0.087 0.000 2.990 67 H HA 0.834 5.390 4.556 0.000 0.000 0.336 67 H C -1.590 173.669 175.328 -0.115 0.000 1.306 67 H CA -0.124 55.837 56.048 -0.144 0.000 1.118 67 H CB 1.401 31.078 29.762 -0.142 0.000 1.856 67 H HN 0.771 nan 8.280 nan 0.000 0.538 68 T N 0.053 114.496 114.554 -0.184 0.000 2.886 68 T HA 0.242 4.592 4.350 0.000 0.000 0.330 68 T C -1.378 173.296 174.700 -0.043 0.000 1.488 68 T CA -0.656 61.340 62.100 -0.174 0.000 1.054 68 T CB 1.667 70.447 68.868 -0.147 0.000 1.348 68 T HN 0.675 nan 8.240 nan 0.000 0.489 69 E N 1.956 122.164 120.200 0.013 0.000 2.373 69 E HA 0.520 4.870 4.350 0.000 0.000 0.267 69 E C -0.660 176.035 176.600 0.158 0.000 1.032 69 E CA -0.169 56.285 56.400 0.089 0.000 0.889 69 E CB 0.521 30.254 29.700 0.055 0.000 0.984 69 E HN 0.432 nan 8.360 nan 0.000 0.425 70 F N -1.271 118.583 119.950 -0.160 0.000 2.668 70 F HA 0.502 5.030 4.527 0.000 0.000 0.309 70 F C -1.179 174.530 175.800 -0.152 0.000 1.117 70 F CA -1.236 56.641 58.000 -0.204 0.000 0.951 70 F CB 1.326 40.007 39.000 -0.531 0.000 1.323 70 F HN 0.089 nan 8.300 nan 0.000 0.451 71 T N 4.097 118.460 114.554 -0.320 0.000 3.064 71 T HA 0.415 4.765 4.350 0.000 0.000 0.367 71 T C -2.833 171.703 174.700 -0.273 0.000 1.202 71 T CA -1.061 60.822 62.100 -0.360 0.000 1.133 71 T CB 0.906 69.704 68.868 -0.117 0.000 1.074 71 T HN 0.451 nan 8.240 nan 0.000 0.519 72 P HA 0.235 nan 4.420 nan 0.000 0.269 72 P C 0.007 177.375 177.300 0.112 0.000 1.209 72 P CA -0.074 63.018 63.100 -0.013 0.000 0.776 72 P CB 0.675 32.419 31.700 0.074 0.000 0.876 73 T N -1.772 112.922 114.554 0.233 0.000 2.773 73 T HA 0.341 4.691 4.350 0.000 0.000 0.278 73 T C 1.003 175.807 174.700 0.174 0.000 1.011 73 T CA -0.558 61.637 62.100 0.159 0.000 1.014 73 T CB 0.968 69.916 68.868 0.133 0.000 1.293 73 T HN 0.110 nan 8.240 nan 0.000 0.554 74 E N -0.003 120.264 120.200 0.111 0.000 2.153 74 E HA 0.025 4.375 4.350 0.000 0.000 0.194 74 E C 1.768 178.424 176.600 0.093 0.000 0.988 74 E CA 1.462 57.914 56.400 0.086 0.000 0.811 74 E CB -0.226 29.505 29.700 0.052 0.000 0.746 74 E HN 0.685 nan 8.360 nan 0.000 0.466 75 T N -0.155 114.462 114.554 0.105 0.000 2.999 75 T HA 0.033 4.383 4.350 0.000 0.000 0.247 75 T C -0.187 174.572 174.700 0.099 0.000 1.012 75 T CA -0.245 61.902 62.100 0.080 0.000 1.048 75 T CB 0.202 69.102 68.868 0.053 0.000 1.020 75 T HN -0.000 nan 8.240 nan 0.000 0.478 76 D N 3.634 124.122 120.400 0.146 0.000 2.450 76 D HA 0.102 4.742 4.640 0.000 0.000 0.247 76 D C 0.471 176.861 176.300 0.151 0.000 1.162 76 D CA 0.499 54.558 54.000 0.098 0.000 0.879 76 D CB 1.006 41.889 40.800 0.138 0.000 1.163 76 D HN 0.346 nan 8.370 nan 0.000 0.472 77 T N 0.539 115.106 114.554 0.022 0.000 2.806 77 T HA 0.458 4.809 4.350 0.000 0.000 0.290 77 T C -0.398 174.288 174.700 -0.022 0.000 0.966 77 T CA -0.579 61.604 62.100 0.140 0.000 1.060 77 T CB 0.480 69.429 68.868 0.135 0.000 0.927 77 T HN 0.139 nan 8.240 nan 0.000 0.485 78 Y N 1.223 121.727 120.300 0.341 0.000 2.528 78 Y HA 0.753 5.303 4.550 0.000 0.000 0.335 78 Y C 0.477 176.493 175.900 0.193 0.000 1.093 78 Y CA -0.786 57.432 58.100 0.196 0.000 1.134 78 Y CB 2.216 40.701 38.460 0.042 0.000 1.253 78 Y HN 1.169 nan 8.280 nan 0.000 0.478 79 A N 0.332 123.245 122.820 0.155 0.000 2.599 79 A HA 0.704 5.024 4.320 0.000 0.000 0.290 79 A C -1.924 175.611 177.584 -0.081 0.000 1.101 79 A CA -0.725 51.276 52.037 -0.060 0.000 0.674 79 A CB 1.192 19.961 19.000 -0.384 0.000 1.277 79 A HN 0.810 nan 8.150 nan 0.000 0.419 80 c N 0.378 118.900 118.600 -0.129 0.000 2.482 80 c HA 0.862 5.432 4.570 0.000 0.000 0.317 80 c C -0.308 173.711 174.090 -0.118 0.000 1.197 80 c CA -0.417 55.853 56.329 -0.098 0.000 1.432 80 c CB 0.785 43.258 42.510 -0.062 0.000 2.062 80 c HN 0.911 nan 8.230 nan 0.000 0.471 81 R N 4.485 124.926 120.500 -0.099 0.000 2.409 81 R HA 0.753 5.093 4.340 0.000 0.000 0.313 81 R C -1.737 174.515 176.300 -0.081 0.000 0.953 81 R CA -0.310 55.734 56.100 -0.093 0.000 0.849 81 R CB 1.433 31.682 30.300 -0.084 0.000 1.171 81 R HN 0.635 nan 8.270 nan 0.000 0.458 82 V N 4.621 124.488 119.914 -0.078 0.000 2.448 82 V HA 0.398 4.519 4.120 0.000 0.000 0.295 82 V C -0.371 175.685 176.094 -0.063 0.000 1.025 82 V CA -0.791 61.455 62.300 -0.091 0.000 0.859 82 V CB 1.673 33.429 31.823 -0.112 0.000 0.988 82 V HN 0.669 nan 8.190 nan 0.000 0.431 83 K N 3.893 124.255 120.400 -0.063 0.000 2.221 83 K HA 0.619 4.939 4.320 0.000 0.000 0.258 83 K C -1.082 175.522 176.600 0.008 0.000 0.944 83 K CA -0.568 55.705 56.287 -0.025 0.000 0.823 83 K CB 1.110 33.594 32.500 -0.028 0.000 1.113 83 K HN 0.923 nan 8.250 nan 0.000 0.431 84 H N 2.420 121.444 119.070 -0.075 0.000 3.094 84 H HA 0.084 4.640 4.556 0.000 0.000 0.346 84 H C -0.560 174.766 175.328 -0.003 0.000 1.238 84 H CA -0.434 55.577 56.048 -0.063 0.000 1.209 84 H CB 2.019 31.707 29.762 -0.123 0.000 1.911 84 H HN 0.780 nan 8.280 nan 0.000 0.540 85 D N 1.390 121.529 120.400 -0.435 0.000 2.219 85 D HA -0.135 4.505 4.640 0.000 0.000 0.205 85 D C 1.823 178.121 176.300 -0.004 0.000 0.970 85 D CA 1.587 55.478 54.000 -0.182 0.000 0.851 85 D CB 0.129 40.800 40.800 -0.214 0.000 0.943 85 D HN 0.558 nan 8.370 nan 0.000 0.488 86 S N -0.253 115.553 115.700 0.178 0.000 2.469 86 S HA -0.112 4.358 4.470 0.000 0.000 0.238 86 S C 1.024 175.709 174.600 0.141 0.000 0.998 86 S CA 0.452 58.789 58.200 0.228 0.000 0.957 86 S CB -0.247 63.163 63.200 0.350 0.000 0.764 86 S HN 0.160 nan 8.310 nan 0.000 0.514 87 M N 0.292 119.964 119.600 0.119 0.000 2.393 87 M HA 0.635 5.115 4.480 0.000 0.000 0.316 87 M C 0.977 177.302 176.300 0.042 0.000 1.087 87 M CA -0.342 55.001 55.300 0.072 0.000 0.937 87 M CB 2.037 34.677 32.600 0.066 0.000 1.668 87 M HN 0.045 nan 8.290 nan 0.000 0.438 88 A N 1.510 124.349 122.820 0.031 0.000 1.969 88 A HA 0.020 4.340 4.320 0.000 0.000 0.218 88 A C 0.706 178.299 177.584 0.015 0.000 1.169 88 A CA 1.351 53.399 52.037 0.019 0.000 0.635 88 A CB 0.040 19.050 19.000 0.018 0.000 0.810 88 A HN 0.788 nan 8.150 nan 0.000 0.445 89 E N -0.742 119.468 120.200 0.018 0.000 2.299 89 E HA 0.455 4.805 4.350 0.000 0.000 0.265 89 E C -2.861 173.746 176.600 0.011 0.000 0.911 89 E CA -2.509 53.899 56.400 0.013 0.000 0.789 89 E CB 0.548 30.256 29.700 0.014 0.000 1.246 89 E HN -0.015 nan 8.360 nan 0.000 0.427 90 P HA 0.019 nan 4.420 nan 0.000 0.265 90 P C -0.536 176.759 177.300 -0.009 0.000 1.187 90 P CA 0.143 63.238 63.100 -0.008 0.000 0.766 90 P CB 0.400 32.090 31.700 -0.017 0.000 0.820 91 K N 1.643 122.032 120.400 -0.018 0.000 2.235 91 K HA 0.459 4.779 4.320 0.000 0.000 0.266 91 K C -0.907 175.663 176.600 -0.050 0.000 0.980 91 K CA -0.221 56.054 56.287 -0.020 0.000 0.849 91 K CB 0.583 33.076 32.500 -0.012 0.000 1.098 91 K HN 0.279 nan 8.250 nan 0.000 0.445 92 T N 3.541 118.057 114.554 -0.064 0.000 2.797 92 T HA 0.423 4.773 4.350 0.000 0.000 0.279 92 T C -1.310 173.291 174.700 -0.166 0.000 0.991 92 T CA -0.725 61.281 62.100 -0.157 0.000 0.979 92 T CB 1.206 69.950 68.868 -0.207 0.000 0.943 92 T HN 0.477 nan 8.240 nan 0.000 0.444 93 V N 4.018 123.815 119.914 -0.195 0.000 2.588 93 V HA 0.669 4.790 4.120 0.000 0.000 0.304 93 V C -1.702 174.292 176.094 -0.167 0.000 1.042 93 V CA -0.862 61.379 62.300 -0.099 0.000 0.877 93 V CB 1.102 32.941 31.823 0.026 0.000 0.996 93 V HN 0.802 nan 8.190 nan 0.000 0.425 94 Y N 4.221 124.585 120.300 0.107 0.000 2.299 94 Y HA 0.409 4.959 4.550 0.000 0.000 0.326 94 Y C 0.061 176.093 175.900 0.221 0.000 1.164 94 Y CA 0.067 58.257 58.100 0.149 0.000 1.234 94 Y CB 1.047 39.571 38.460 0.107 0.000 1.219 94 Y HN 0.891 nan 8.280 nan 0.000 0.497 95 W N 5.170 126.599 121.300 0.214 0.000 2.322 95 W HA 0.103 4.763 4.660 0.001 0.000 0.328 95 W C -0.551 176.078 176.519 0.183 0.000 1.395 95 W CA -0.527 56.916 57.345 0.163 0.000 1.267 95 W CB 0.231 29.771 29.460 0.132 0.000 1.259 95 W HN 0.401 nan 8.180 nan 0.000 0.560 96 D N 6.304 126.597 120.400 -0.178 0.000 2.414 96 D HA 0.115 4.755 4.640 0.000 0.000 0.232 96 D C 1.405 177.324 176.300 -0.635 0.000 1.070 96 D CA -0.467 53.321 54.000 -0.352 0.000 0.839 96 D CB 0.968 41.716 40.800 -0.088 0.000 1.079 96 D HN 0.680 nan 8.370 nan 0.000 0.521 97 R N 2.383 122.282 120.500 -1.001 0.000 2.241 97 R HA -0.054 4.286 4.340 0.000 0.000 0.224 97 R C -0.065 176.127 176.300 -0.179 0.000 1.101 97 R CA 0.948 56.603 56.100 -0.742 0.000 0.995 97 R CB 0.092 29.930 30.300 -0.770 0.000 0.870 97 R HN 0.142 nan 8.270 nan 0.000 0.463 98 D N 0.165 120.472 120.400 -0.155 0.000 2.325 98 D HA 0.165 4.805 4.640 0.000 0.000 0.225 98 D C 0.473 176.769 176.300 -0.007 0.000 1.096 98 D CA 0.543 54.513 54.000 -0.050 0.000 0.844 98 D CB 0.310 41.078 40.800 -0.053 0.000 0.925 98 D HN 0.320 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.610 119.600 0.017 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.332 55.300 0.053 0.000 0.988 99 M CB 0.000 32.626 32.600 0.044 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411