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 1wbz_1_B 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 0.000 176.139 176.117 0.036 0.000 1.063 1 I CA 0.000 61.302 61.300 0.004 0.000 1.566 1 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 2 Q N 4.004 123.856 119.800 0.086 0.000 2.352 2 Q HA 0.435 4.775 4.340 0.000 0.000 0.260 2 Q C -0.838 175.273 176.000 0.185 0.000 0.976 2 Q CA 0.160 56.066 55.803 0.170 0.000 0.881 2 Q CB 1.231 30.076 28.738 0.179 0.000 1.235 2 Q HN 0.249 nan 8.270 nan 0.000 0.419 3 K N 1.505 122.066 120.400 0.267 0.000 2.206 3 K HA 0.306 4.626 4.320 0.000 0.000 0.264 3 K C -0.771 175.963 176.600 0.224 0.000 0.967 3 K CA -0.445 55.972 56.287 0.218 0.000 0.844 3 K CB 1.585 34.215 32.500 0.217 0.000 1.099 3 K HN 0.430 nan 8.250 nan 0.000 0.441 4 T N 5.322 119.968 114.554 0.154 0.000 2.814 4 T HA 0.144 4.494 4.350 0.000 0.000 0.297 4 T C -2.179 172.563 174.700 0.071 0.000 0.956 4 T CA -1.249 60.919 62.100 0.114 0.000 1.123 4 T CB 0.364 69.288 68.868 0.093 0.000 0.902 4 T HN 0.363 nan 8.240 nan 0.000 0.528 5 P HA 0.123 nan 4.420 nan 0.000 0.268 5 P C -0.599 176.719 177.300 0.030 0.000 1.205 5 P CA -0.412 62.703 63.100 0.023 0.000 0.771 5 P CB 0.611 32.226 31.700 -0.141 0.000 0.858 6 Q N 1.939 121.765 119.800 0.044 0.000 2.266 6 Q HA 0.608 4.948 4.340 0.000 0.000 0.261 6 Q C -0.072 175.937 176.000 0.013 0.000 0.985 6 Q CA -0.570 55.248 55.803 0.025 0.000 0.873 6 Q CB 1.825 30.575 28.738 0.019 0.000 1.306 6 Q HN 0.453 nan 8.270 nan 0.000 0.447 7 I N 1.227 121.818 120.570 0.035 0.000 2.582 7 I HA 0.317 4.487 4.170 0.000 0.000 0.292 7 I C -0.399 175.792 176.117 0.122 0.000 1.066 7 I CA -0.585 60.750 61.300 0.058 0.000 1.053 7 I CB 2.152 40.173 38.000 0.036 0.000 1.241 7 I HN 0.247 nan 8.210 nan 0.000 0.421 8 Q N 4.777 124.706 119.800 0.216 0.000 2.337 8 Q HA 0.656 4.996 4.340 0.000 0.000 0.270 8 Q C -1.429 174.801 176.000 0.383 0.000 1.043 8 Q CA -0.866 55.130 55.803 0.320 0.000 0.794 8 Q CB 3.577 32.547 28.738 0.387 0.000 1.281 8 Q HN 0.388 nan 8.270 nan 0.000 0.446 9 V N 3.652 123.772 119.914 0.343 0.000 2.448 9 V HA 0.633 4.753 4.120 0.000 0.000 0.295 9 V C -1.100 175.250 176.094 0.426 0.000 1.025 9 V CA -0.689 61.745 62.300 0.224 0.000 0.859 9 V CB 0.612 32.529 31.823 0.158 0.000 0.988 9 V HN 0.767 nan 8.190 nan 0.000 0.431 10 Y N 1.598 121.973 120.300 0.124 0.000 2.638 10 Y HA 0.681 5.231 4.550 0.000 0.000 0.334 10 Y C -0.387 175.508 175.900 -0.009 0.000 1.182 10 Y CA -1.164 57.063 58.100 0.213 0.000 1.102 10 Y CB 0.755 39.318 38.460 0.171 0.000 1.343 10 Y HN 0.577 nan 8.280 nan 0.000 0.463 11 S N 1.796 117.630 115.700 0.224 0.000 2.616 11 S HA 0.399 4.869 4.470 0.000 0.000 0.277 11 S C 0.884 175.564 174.600 0.134 0.000 1.234 11 S CA -0.391 57.849 58.200 0.066 0.000 1.028 11 S CB 2.035 65.407 63.200 0.287 0.000 0.988 11 S HN 1.053 nan 8.310 nan 0.000 0.522 12 R N 0.822 121.306 120.500 -0.026 0.000 2.081 12 R HA -0.059 4.281 4.340 0.000 0.000 0.235 12 R C 0.146 176.278 176.300 -0.280 0.000 1.131 12 R CA 1.204 57.193 56.100 -0.185 0.000 0.960 12 R CB -0.144 29.932 30.300 -0.375 0.000 0.856 12 R HN 0.796 nan 8.270 nan 0.000 0.436 13 H N -0.641 118.492 119.070 0.105 0.000 2.710 13 H HA 0.354 4.910 4.556 0.000 0.000 0.361 13 H C -2.383 173.022 175.328 0.128 0.000 1.175 13 H CA -2.817 53.284 56.048 0.089 0.000 1.206 13 H CB 1.303 31.094 29.762 0.048 0.000 1.750 13 H HN 0.017 nan 8.280 nan 0.000 0.553 14 P HA 0.029 nan 4.420 nan 0.000 0.264 14 P C -2.352 175.067 177.300 0.198 0.000 1.193 14 P CA -0.832 62.387 63.100 0.197 0.000 0.763 14 P CB -0.142 31.638 31.700 0.133 0.000 0.810 15 P HA 0.178 nan 4.420 nan 0.000 0.276 15 P C -0.646 176.736 177.300 0.136 0.000 1.235 15 P CA 0.133 63.379 63.100 0.243 0.000 0.772 15 P CB 1.139 33.144 31.700 0.508 0.000 0.871 16 E N 2.284 122.521 120.200 0.061 0.000 2.218 16 E HA 0.216 4.566 4.350 0.000 0.000 0.263 16 E C -0.452 176.155 176.600 0.010 0.000 0.879 16 E CA -0.927 55.493 56.400 0.033 0.000 0.762 16 E CB 1.163 30.867 29.700 0.006 0.000 1.166 16 E HN 0.373 nan 8.360 nan 0.000 0.415 17 N N 1.049 119.770 118.700 0.034 0.000 2.357 17 N HA -0.021 4.719 4.740 0.000 0.000 0.257 17 N C 1.091 176.599 175.510 -0.003 0.000 1.250 17 N CA 1.460 54.528 53.050 0.029 0.000 0.862 17 N CB 0.758 39.274 38.487 0.048 0.000 1.066 17 N HN 0.928 nan 8.380 nan 0.000 0.468 18 G N 0.952 109.739 108.800 -0.022 0.000 2.205 18 G HA2 -0.308 3.652 3.960 0.000 0.000 0.261 18 G HA3 -0.308 3.652 3.960 0.000 0.000 0.261 18 G C 0.229 175.094 174.900 -0.058 0.000 0.980 18 G CA 0.375 45.457 45.100 -0.031 0.000 0.632 18 G HN 0.621 nan 8.290 nan 0.000 0.533 19 K N 1.326 121.676 120.400 -0.084 0.000 2.213 19 K HA 0.520 4.840 4.320 0.000 0.000 0.270 19 K C -2.480 174.024 176.600 -0.160 0.000 1.002 19 K CA -2.278 53.950 56.287 -0.097 0.000 0.868 19 K CB 1.608 34.062 32.500 -0.077 0.000 1.093 19 K HN -0.027 nan 8.250 nan 0.000 0.454 20 P HA 0.049 nan 4.420 nan 0.000 0.266 20 P C -0.872 176.348 177.300 -0.132 0.000 1.195 20 P CA 0.003 63.018 63.100 -0.141 0.000 0.768 20 P CB 0.569 32.227 31.700 -0.070 0.000 0.838 21 N N 1.503 120.112 118.700 -0.151 0.000 3.308 21 N HA 0.465 5.205 4.740 0.000 0.000 0.276 21 N C -1.872 173.717 175.510 0.132 0.000 1.533 21 N CA -0.386 52.651 53.050 -0.021 0.000 0.878 21 N CB 0.859 39.228 38.487 -0.196 0.000 1.566 21 N HN 0.002 nan 8.380 nan 0.000 0.546 22 I N 1.312 122.013 120.570 0.219 0.000 2.498 22 I HA 0.449 4.619 4.170 0.000 0.000 0.290 22 I C -0.686 175.434 176.117 0.005 0.000 1.032 22 I CA -0.476 60.907 61.300 0.140 0.000 1.073 22 I CB 1.727 39.738 38.000 0.019 0.000 1.251 22 I HN 0.400 nan 8.210 nan 0.000 0.426 23 L N 7.017 128.041 121.223 -0.331 0.000 2.296 23 L HA 0.575 4.915 4.340 0.000 0.000 0.286 23 L C -0.681 175.876 176.870 -0.521 0.000 1.023 23 L CA -0.025 54.327 54.840 -0.814 0.000 0.812 23 L CB 0.661 41.743 42.059 -1.628 0.000 1.223 23 L HN 0.495 nan 8.230 nan 0.000 0.421 24 N N 3.163 121.494 118.700 -0.615 0.000 2.405 24 N HA 0.393 5.134 4.740 0.000 0.000 0.299 24 N C -1.358 173.850 175.510 -0.503 0.000 1.075 24 N CA -0.316 52.378 53.050 -0.593 0.000 0.884 24 N CB 1.866 39.723 38.487 -1.051 0.000 1.194 24 N HN 0.585 nan 8.380 nan 0.000 0.491 25 c N 3.928 122.392 118.600 -0.227 0.000 2.356 25 c HA 0.403 4.973 4.570 0.000 0.000 0.324 25 c C -1.087 173.078 174.090 0.125 0.000 1.167 25 c CA -0.745 55.548 56.329 -0.059 0.000 1.420 25 c CB -1.312 41.159 42.510 -0.065 0.000 2.036 25 c HN 0.642 nan 8.230 nan 0.000 0.435 26 Y N 5.903 126.259 120.300 0.093 0.000 2.353 26 Y HA 0.663 5.213 4.550 0.000 0.000 0.340 26 Y C -0.580 175.426 175.900 0.177 0.000 0.972 26 Y CA -0.636 57.577 58.100 0.187 0.000 1.157 26 Y CB 1.189 39.846 38.460 0.327 0.000 1.157 26 Y HN 0.524 nan 8.280 nan 0.000 0.495 27 V N 6.530 126.434 119.914 -0.018 0.000 2.448 27 V HA 0.619 4.739 4.120 0.000 0.000 0.295 27 V C -0.131 175.994 176.094 0.052 0.000 1.025 27 V CA -0.425 61.868 62.300 -0.012 0.000 0.859 27 V CB 1.467 33.289 31.823 -0.001 0.000 0.988 27 V HN 0.876 nan 8.190 nan 0.000 0.431 28 T N 0.831 115.398 114.554 0.021 0.000 2.838 28 T HA 0.560 4.910 4.350 0.000 0.000 0.292 28 T C -0.337 174.443 174.700 0.135 0.000 1.113 28 T CA -0.600 61.509 62.100 0.014 0.000 1.008 28 T CB 1.957 70.682 68.868 -0.239 0.000 1.259 28 T HN 0.430 nan 8.240 nan 0.000 0.520 29 Q N -0.685 119.137 119.800 0.038 0.000 2.494 29 Q HA -0.143 4.197 4.340 0.000 0.000 0.266 29 Q C -0.514 175.562 176.000 0.127 0.000 1.053 29 Q CA 0.797 56.632 55.803 0.053 0.000 1.029 29 Q CB -2.594 26.173 28.738 0.048 0.000 1.423 29 Q HN 0.827 nan 8.270 nan 0.000 0.516 30 F N -1.608 118.381 119.950 0.066 0.000 2.470 30 F HA 0.859 5.386 4.527 0.000 0.000 0.329 30 F C 0.081 176.054 175.800 0.288 0.000 1.072 30 F CA -1.041 56.959 58.000 0.000 0.000 0.989 30 F CB 1.602 40.374 39.000 -0.380 0.000 1.193 30 F HN 0.037 nan 8.300 nan 0.000 0.481 31 H N 2.245 121.573 119.070 0.429 0.000 3.137 31 H HA 0.319 4.875 4.556 0.000 0.000 0.336 31 H C -3.163 172.463 175.328 0.496 0.000 1.055 31 H CA -1.563 54.766 56.048 0.468 0.000 1.349 31 H CB 3.016 32.963 29.762 0.309 0.000 1.939 31 H HN 0.525 nan 8.280 nan 0.000 0.487 32 P HA 0.175 nan 4.420 nan 0.000 0.276 32 P C -2.227 175.108 177.300 0.059 0.000 1.261 32 P CA -1.295 61.861 63.100 0.093 0.000 0.800 32 P CB 1.067 32.812 31.700 0.076 0.000 1.066 33 P HA -0.151 nan 4.420 nan 0.000 0.220 33 P C 0.789 178.059 177.300 -0.049 0.000 1.148 33 P CA 1.326 64.036 63.100 -0.649 0.000 0.803 33 P CB -0.397 30.537 31.700 -1.277 0.000 0.782 34 H N 0.847 119.867 119.070 -0.083 0.000 3.004 34 H HA 0.256 4.812 4.556 0.000 0.000 0.316 34 H C -0.387 174.952 175.328 0.018 0.000 1.014 34 H CA 0.487 56.505 56.048 -0.049 0.000 1.454 34 H CB 0.002 29.712 29.762 -0.086 0.000 1.472 34 H HN 0.028 nan 8.280 nan 0.000 0.571 35 I N 4.242 124.410 120.570 -0.670 0.000 2.918 35 I HA 0.198 4.368 4.170 0.000 0.000 0.301 35 I C -1.358 174.441 176.117 -0.531 0.000 1.312 35 I CA -0.597 60.409 61.300 -0.490 0.000 1.007 35 I CB 2.372 40.011 38.000 -0.603 0.000 1.281 35 I HN 0.629 nan 8.210 nan 0.000 0.440 36 E N 6.678 126.678 120.200 -0.333 0.000 2.191 36 E HA 0.564 4.914 4.350 0.000 0.000 0.263 36 E C -1.405 175.094 176.600 -0.168 0.000 0.881 36 E CA -0.471 55.797 56.400 -0.220 0.000 0.757 36 E CB 2.530 32.154 29.700 -0.127 0.000 1.147 36 E HN 0.356 nan 8.360 nan 0.000 0.414 37 I N 2.743 123.224 120.570 -0.148 0.000 2.436 37 I HA 0.240 4.410 4.170 0.000 0.000 0.289 37 I C -0.353 175.706 176.117 -0.098 0.000 1.010 37 I CA -0.515 60.709 61.300 -0.126 0.000 1.098 37 I CB 1.593 39.517 38.000 -0.126 0.000 1.266 37 I HN 0.328 nan 8.210 nan 0.000 0.434 38 Q N 6.310 126.057 119.800 -0.089 0.000 2.377 38 Q HA 0.673 5.013 4.340 0.000 0.000 0.271 38 Q C -1.178 174.772 176.000 -0.084 0.000 1.077 38 Q CA -0.901 54.856 55.803 -0.078 0.000 0.820 38 Q CB 3.307 32.006 28.738 -0.065 0.000 1.347 38 Q HN 0.536 nan 8.270 nan 0.000 0.444 39 M N 2.419 121.972 119.600 -0.079 0.000 2.472 39 M HA 0.557 5.038 4.480 0.000 0.000 0.331 39 M C -1.024 175.244 176.300 -0.054 0.000 1.170 39 M CA -0.613 54.640 55.300 -0.078 0.000 1.009 39 M CB 1.321 33.865 32.600 -0.092 0.000 1.672 39 M HN 0.371 nan 8.290 nan 0.000 0.453 40 L N 2.045 123.239 121.223 -0.049 0.000 2.386 40 L HA 0.605 4.945 4.340 0.000 0.000 0.271 40 L C -0.580 176.244 176.870 -0.077 0.000 0.993 40 L CA -0.715 54.092 54.840 -0.055 0.000 0.819 40 L CB 2.099 44.112 42.059 -0.077 0.000 1.294 40 L HN 0.604 nan 8.230 nan 0.000 0.414 41 K N 2.900 123.222 120.400 -0.131 0.000 2.358 41 K HA 0.312 4.632 4.320 0.000 0.000 0.260 41 K C -0.442 176.035 176.600 -0.205 0.000 0.956 41 K CA -0.525 55.555 56.287 -0.345 0.000 0.834 41 K CB 0.849 33.177 32.500 -0.287 0.000 1.102 41 K HN 0.669 nan 8.250 nan 0.000 0.431 42 N N 3.171 121.750 118.700 -0.202 0.000 2.707 42 N HA -0.237 4.503 4.740 0.000 0.000 0.253 42 N C 0.580 176.075 175.510 -0.024 0.000 0.998 42 N CA 1.581 54.586 53.050 -0.074 0.000 0.751 42 N CB -1.191 37.255 38.487 -0.068 0.000 0.920 42 N HN 1.110 nan 8.380 nan 0.000 0.539 43 G N -1.769 107.029 108.800 -0.003 0.000 2.225 43 G HA2 -0.348 3.612 3.960 0.000 0.000 0.254 43 G HA3 -0.348 3.612 3.960 0.000 0.000 0.254 43 G C -0.017 174.878 174.900 -0.009 0.000 0.988 43 G CA 0.755 45.863 45.100 0.014 0.000 0.625 43 G HN 0.518 nan 8.290 nan 0.000 0.527 44 K N 0.743 121.127 120.400 -0.028 0.000 2.244 44 K HA 0.523 4.843 4.320 0.000 0.000 0.260 44 K C 0.309 176.892 176.600 -0.029 0.000 0.951 44 K CA -0.782 55.491 56.287 -0.024 0.000 0.826 44 K CB 1.883 34.370 32.500 -0.021 0.000 1.108 44 K HN 0.187 nan 8.250 nan 0.000 0.433 45 K N 3.324 123.709 120.400 -0.025 0.000 2.530 45 K HA -0.048 4.273 4.320 0.000 0.000 0.280 45 K C -0.499 176.089 176.600 -0.020 0.000 1.004 45 K CA 0.280 56.551 56.287 -0.027 0.000 1.071 45 K CB 0.260 32.745 32.500 -0.026 0.000 0.876 45 K HN 0.535 nan 8.250 nan 0.000 0.487 46 I N 8.401 128.960 120.570 -0.019 0.000 2.371 46 I HA 0.081 4.251 4.170 0.000 0.000 0.290 46 I C -1.102 175.004 176.117 -0.019 0.000 1.028 46 I CA -1.947 59.350 61.300 -0.006 0.000 1.345 46 I CB 1.437 39.441 38.000 0.008 0.000 1.407 46 I HN 0.694 nan 8.210 nan 0.000 0.501 47 P HA -0.133 nan 4.420 nan 0.000 0.215 47 P C 0.040 177.322 177.300 -0.030 0.000 1.157 47 P CA 1.170 64.258 63.100 -0.020 0.000 0.856 47 P CB -0.001 31.692 31.700 -0.011 0.000 0.786 48 K N 1.603 121.986 120.400 -0.028 0.000 2.180 48 K HA 0.305 4.625 4.320 0.000 0.000 0.250 48 K C -0.863 175.693 176.600 -0.074 0.000 1.135 48 K CA -0.653 55.608 56.287 -0.043 0.000 1.037 48 K CB -0.324 32.160 32.500 -0.028 0.000 1.624 48 K HN -0.076 nan 8.250 nan 0.000 0.382 49 V N 2.835 122.690 119.914 -0.098 0.000 2.384 49 V HA 0.262 4.382 4.120 0.000 0.000 0.287 49 V C -0.086 175.888 176.094 -0.201 0.000 1.020 49 V CA -0.809 61.400 62.300 -0.152 0.000 0.850 49 V CB 1.266 33.014 31.823 -0.125 0.000 0.987 49 V HN 0.597 nan 8.190 nan 0.000 0.436 50 E N 4.641 124.625 120.200 -0.361 0.000 2.283 50 E HA 0.618 4.968 4.350 0.000 0.000 0.271 50 E C -0.726 175.657 176.600 -0.361 0.000 1.031 50 E CA -0.641 55.520 56.400 -0.398 0.000 0.868 50 E CB 1.252 30.635 29.700 -0.529 0.000 1.094 50 E HN 0.411 nan 8.360 nan 0.000 0.401 51 M N 1.699 121.214 119.600 -0.141 0.000 2.321 51 M HA 0.249 4.729 4.480 0.000 0.000 0.315 51 M C -0.265 176.078 176.300 0.072 0.000 1.052 51 M CA -0.857 54.434 55.300 -0.015 0.000 0.936 51 M CB 1.491 34.082 32.600 -0.016 0.000 1.639 51 M HN 0.612 nan 8.290 nan 0.000 0.433 52 S N 1.600 117.387 115.700 0.145 0.000 2.580 52 S HA 0.204 4.674 4.470 0.000 0.000 0.266 52 S C -0.097 174.556 174.600 0.088 0.000 1.354 52 S CA -0.467 57.814 58.200 0.136 0.000 1.008 52 S CB 0.467 63.762 63.200 0.159 0.000 0.898 52 S HN 0.614 nan 8.310 nan 0.000 0.555 53 D N 0.865 121.306 120.400 0.068 0.000 2.378 53 D HA 0.088 4.728 4.640 0.000 0.000 0.238 53 D C 0.070 176.392 176.300 0.037 0.000 1.180 53 D CA 0.310 54.338 54.000 0.046 0.000 0.895 53 D CB 0.239 41.059 40.800 0.034 0.000 1.192 53 D HN 0.665 nan 8.370 nan 0.000 0.438 54 M N 0.781 120.402 119.600 0.035 0.000 2.277 54 M HA 0.219 4.699 4.480 0.000 0.000 0.350 54 M C -0.566 175.718 176.300 -0.026 0.000 1.180 54 M CA 0.172 55.490 55.300 0.030 0.000 1.103 54 M CB 0.656 33.308 32.600 0.088 0.000 1.577 54 M HN 0.190 nan 8.290 nan 0.000 0.459 55 S N 2.923 118.480 115.700 -0.239 0.000 2.704 55 S HA 0.822 5.292 4.470 0.000 0.000 0.296 55 S C -1.300 173.078 174.600 -0.369 0.000 1.138 55 S CA -0.674 57.299 58.200 -0.379 0.000 0.875 55 S CB 1.669 64.449 63.200 -0.699 0.000 1.151 55 S HN 0.638 nan 8.310 nan 0.000 0.500 56 F N -0.793 118.940 119.950 -0.361 0.000 2.620 56 F HA 0.895 5.422 4.527 0.000 0.000 0.320 56 F C -0.375 175.396 175.800 -0.049 0.000 1.069 56 F CA -0.763 57.014 58.000 -0.372 0.000 0.953 56 F CB 0.854 39.366 39.000 -0.813 0.000 1.322 56 F HN 0.412 nan 8.300 nan 0.000 0.479 57 S N 0.421 116.237 115.700 0.194 0.000 2.745 57 S HA 0.275 4.745 4.470 0.000 0.000 0.292 57 S C 0.853 175.428 174.600 -0.042 0.000 1.133 57 S CA -0.514 57.723 58.200 0.062 0.000 0.998 57 S CB 1.643 64.868 63.200 0.042 0.000 1.087 57 S HN 0.853 nan 8.310 nan 0.000 0.551 58 K N 0.515 120.808 120.400 -0.178 0.000 2.280 58 K HA -0.128 4.192 4.320 0.000 0.000 0.202 58 K C 0.701 176.975 176.600 -0.544 0.000 1.047 58 K CA 1.614 57.695 56.287 -0.343 0.000 0.942 58 K CB -0.167 32.180 32.500 -0.255 0.000 0.739 58 K HN 0.322 nan 8.250 nan 0.000 0.457 59 D N 0.029 120.235 120.400 -0.324 0.000 2.271 59 D HA -0.189 4.451 4.640 0.000 0.000 0.207 59 D C -0.092 176.091 176.300 -0.196 0.000 0.983 59 D CA 1.444 55.295 54.000 -0.248 0.000 0.878 59 D CB -0.060 40.696 40.800 -0.073 0.000 0.920 59 D HN 0.611 nan 8.370 nan 0.000 0.479 60 W N -0.936 120.378 121.300 0.023 0.000 1.128 60 W HA -0.284 4.376 4.660 0.000 0.000 0.234 60 W C 0.591 176.982 176.519 -0.212 0.000 0.970 60 W CA 0.337 57.602 57.345 -0.133 0.000 0.378 60 W CB -2.279 27.074 29.460 -0.178 0.000 1.973 60 W HN 0.058 nan 8.180 nan 0.000 1.173 61 S N 1.067 116.804 115.700 0.061 0.000 2.580 61 S HA 0.603 5.073 4.470 0.000 0.000 0.274 61 S C -0.224 174.220 174.600 -0.261 0.000 1.329 61 S CA -0.569 57.616 58.200 -0.025 0.000 1.036 61 S CB 0.816 64.037 63.200 0.035 0.000 0.919 61 S HN 0.076 nan 8.310 nan 0.000 0.515 62 F N 1.664 121.404 119.950 -0.349 0.000 2.370 62 F HA 0.590 5.117 4.527 0.000 0.000 0.324 62 F C 0.233 175.635 175.800 -0.663 0.000 1.116 62 F CA -0.517 57.118 58.000 -0.608 0.000 1.123 62 F CB 0.848 39.269 39.000 -0.965 0.000 1.238 62 F HN 0.779 nan 8.300 nan 0.000 0.536 63 Y N 0.233 120.421 120.300 -0.186 0.000 2.571 63 Y HA 0.816 5.366 4.550 0.000 0.000 0.341 63 Y C -1.620 174.410 175.900 0.217 0.000 1.076 63 Y CA -1.814 56.290 58.100 0.007 0.000 1.029 63 Y CB 1.470 39.903 38.460 -0.045 0.000 1.308 63 Y HN 0.638 nan 8.280 nan 0.000 0.461 64 I N 2.553 123.380 120.570 0.427 0.000 2.828 64 I HA 0.480 4.650 4.170 0.000 0.000 0.295 64 I C -2.286 174.069 176.117 0.397 0.000 1.459 64 I CA -1.091 60.417 61.300 0.345 0.000 1.015 64 I CB 2.252 40.424 38.000 0.287 0.000 1.345 64 I HN 0.805 nan 8.210 nan 0.000 0.449 65 L N 6.729 128.163 121.223 0.352 0.000 2.298 65 L HA 0.831 5.171 4.340 0.000 0.000 0.284 65 L C -0.409 176.599 176.870 0.231 0.000 1.013 65 L CA -0.018 55.017 54.840 0.326 0.000 0.824 65 L CB 1.230 43.450 42.059 0.268 0.000 1.221 65 L HN 0.627 nan 8.230 nan 0.000 0.418 66 A N 3.977 126.884 122.820 0.145 0.000 2.303 66 A HA 0.768 5.088 4.320 0.000 0.000 0.317 66 A C -1.065 176.551 177.584 0.054 0.000 1.149 66 A CA -0.172 51.891 52.037 0.044 0.000 0.822 66 A CB 0.279 19.257 19.000 -0.036 0.000 1.131 66 A HN 0.992 nan 8.150 nan 0.000 0.493 67 H N -1.697 117.317 119.070 -0.094 0.000 3.046 67 H HA 0.832 5.389 4.556 0.000 0.000 0.361 67 H C -0.811 174.447 175.328 -0.116 0.000 1.235 67 H CA -0.274 55.689 56.048 -0.141 0.000 1.146 67 H CB 1.649 31.336 29.762 -0.125 0.000 1.859 67 H HN 0.619 nan 8.280 nan 0.000 0.548 68 T N 0.581 115.088 114.554 -0.078 0.000 2.932 68 T HA 0.225 4.575 4.350 0.000 0.000 0.318 68 T C -1.294 173.404 174.700 -0.003 0.000 1.265 68 T CA -0.881 61.173 62.100 -0.078 0.000 1.036 68 T CB 1.432 70.236 68.868 -0.107 0.000 1.209 68 T HN 0.746 nan 8.240 nan 0.000 0.484 69 E N 2.499 122.727 120.200 0.047 0.000 2.384 69 E HA 0.470 4.820 4.350 0.000 0.000 0.266 69 E C -0.680 176.023 176.600 0.172 0.000 1.012 69 E CA -0.087 56.373 56.400 0.101 0.000 0.901 69 E CB 0.479 30.218 29.700 0.064 0.000 0.967 69 E HN 0.447 nan 8.360 nan 0.000 0.435 70 F N -1.322 118.544 119.950 -0.140 0.000 2.654 70 F HA 0.442 4.969 4.527 0.000 0.000 0.308 70 F C -1.281 174.438 175.800 -0.135 0.000 1.108 70 F CA -1.180 56.717 58.000 -0.171 0.000 0.957 70 F CB 1.349 40.092 39.000 -0.428 0.000 1.309 70 F HN 0.066 nan 8.300 nan 0.000 0.446 71 T N 4.456 118.806 114.554 -0.339 0.000 2.912 71 T HA 0.462 4.812 4.350 0.000 0.000 0.326 71 T C -2.823 171.669 174.700 -0.346 0.000 1.080 71 T CA -1.130 60.726 62.100 -0.408 0.000 1.000 71 T CB 1.165 69.943 68.868 -0.151 0.000 1.008 71 T HN 0.449 nan 8.240 nan 0.000 0.473 72 P HA 0.279 nan 4.420 nan 0.000 0.271 72 P C -0.105 177.246 177.300 0.085 0.000 1.218 72 P CA -0.189 62.852 63.100 -0.099 0.000 0.780 72 P CB 0.682 32.380 31.700 -0.004 0.000 0.901 73 T N -2.767 111.922 114.554 0.226 0.000 2.888 73 T HA 0.258 4.608 4.350 0.000 0.000 0.288 73 T C 1.107 175.917 174.700 0.184 0.000 1.063 73 T CA -0.668 61.528 62.100 0.161 0.000 1.010 73 T CB 1.533 70.481 68.868 0.134 0.000 1.214 73 T HN 0.411 nan 8.240 nan 0.000 0.533 74 E N 0.168 120.440 120.200 0.120 0.000 2.130 74 E HA -0.206 4.144 4.350 0.000 0.000 0.196 74 E C 1.533 178.198 176.600 0.108 0.000 0.998 74 E CA 2.194 58.653 56.400 0.098 0.000 0.806 74 E CB -0.235 29.504 29.700 0.064 0.000 0.738 74 E HN 0.847 nan 8.360 nan 0.000 0.459 75 T N -2.443 112.179 114.554 0.115 0.000 2.975 75 T HA 0.115 4.465 4.350 0.000 0.000 0.257 75 T C 0.206 174.977 174.700 0.119 0.000 1.003 75 T CA -0.452 61.706 62.100 0.097 0.000 0.932 75 T CB 0.177 69.082 68.868 0.062 0.000 1.087 75 T HN -0.094 nan 8.240 nan 0.000 0.512 76 D N 3.015 123.516 120.400 0.169 0.000 2.424 76 D HA 0.277 4.917 4.640 0.000 0.000 0.244 76 D C -0.292 176.140 176.300 0.219 0.000 1.134 76 D CA 0.601 54.692 54.000 0.151 0.000 0.881 76 D CB 1.305 42.225 40.800 0.200 0.000 1.191 76 D HN 0.174 nan 8.370 nan 0.000 0.445 77 T N 2.307 116.884 114.554 0.038 0.000 2.823 77 T HA 0.418 4.768 4.350 0.000 0.000 0.279 77 T C -0.578 174.076 174.700 -0.077 0.000 0.998 77 T CA -0.434 61.753 62.100 0.146 0.000 0.994 77 T CB 0.527 69.477 68.868 0.136 0.000 0.960 77 T HN 0.126 nan 8.240 nan 0.000 0.448 78 Y N 0.803 121.296 120.300 0.322 0.000 2.499 78 Y HA 0.724 5.274 4.550 0.000 0.000 0.347 78 Y C 0.192 176.151 175.900 0.098 0.000 0.987 78 Y CA -0.912 57.277 58.100 0.148 0.000 1.044 78 Y CB 2.021 40.480 38.460 -0.001 0.000 1.245 78 Y HN 0.846 nan 8.280 nan 0.000 0.461 79 A N 0.634 123.474 122.820 0.033 0.000 2.593 79 A HA 0.746 5.067 4.320 0.000 0.000 0.290 79 A C -1.841 175.645 177.584 -0.162 0.000 1.126 79 A CA -0.741 51.161 52.037 -0.225 0.000 0.695 79 A CB 1.327 19.908 19.000 -0.699 0.000 1.290 79 A HN 0.828 nan 8.150 nan 0.000 0.414 80 c N 0.598 119.088 118.600 -0.184 0.000 2.441 80 c HA 0.849 5.420 4.570 0.000 0.000 0.318 80 c C -0.226 173.782 174.090 -0.137 0.000 1.222 80 c CA -0.446 55.805 56.329 -0.131 0.000 1.474 80 c CB 0.603 43.059 42.510 -0.089 0.000 2.125 80 c HN 0.934 nan 8.230 nan 0.000 0.479 81 R N 4.448 124.878 120.500 -0.116 0.000 2.534 81 R HA 0.811 5.151 4.340 0.000 0.000 0.301 81 R C -1.839 174.409 176.300 -0.086 0.000 0.961 81 R CA -0.366 55.676 56.100 -0.096 0.000 0.871 81 R CB 1.602 31.851 30.300 -0.085 0.000 1.170 81 R HN 0.616 nan 8.270 nan 0.000 0.446 82 V N 4.689 124.556 119.914 -0.079 0.000 2.483 82 V HA 0.356 4.476 4.120 0.000 0.000 0.297 82 V C -0.581 175.475 176.094 -0.063 0.000 1.027 82 V CA -0.807 61.435 62.300 -0.097 0.000 0.855 82 V CB 1.696 33.445 31.823 -0.122 0.000 0.995 82 V HN 0.699 nan 8.190 nan 0.000 0.424 83 K N 3.693 124.055 120.400 -0.063 0.000 2.235 83 K HA 0.687 5.007 4.320 0.000 0.000 0.266 83 K C -1.256 175.353 176.600 0.015 0.000 0.980 83 K CA -0.526 55.750 56.287 -0.019 0.000 0.849 83 K CB 1.118 33.605 32.500 -0.021 0.000 1.098 83 K HN 0.927 nan 8.250 nan 0.000 0.445 84 H N 1.651 120.681 119.070 -0.067 0.000 3.046 84 H HA 0.178 4.734 4.556 0.000 0.000 0.363 84 H C -0.386 174.949 175.328 0.012 0.000 1.203 84 H CA -0.521 55.496 56.048 -0.052 0.000 1.169 84 H CB 1.696 31.395 29.762 -0.105 0.000 1.851 84 H HN 0.670 nan 8.280 nan 0.000 0.546 85 D N 1.274 121.414 120.400 -0.433 0.000 2.264 85 D HA -0.134 4.506 4.640 0.000 0.000 0.208 85 D C 1.851 178.126 176.300 -0.042 0.000 0.966 85 D CA 1.576 55.460 54.000 -0.194 0.000 0.864 85 D CB -0.072 40.601 40.800 -0.210 0.000 0.933 85 D HN 0.548 nan 8.370 nan 0.000 0.499 86 S N -0.811 114.944 115.700 0.091 0.000 2.500 86 S HA -0.090 4.380 4.470 0.000 0.000 0.239 86 S C 0.934 175.620 174.600 0.143 0.000 0.989 86 S CA 0.413 58.736 58.200 0.205 0.000 0.951 86 S CB -0.143 63.285 63.200 0.381 0.000 0.759 86 S HN 0.127 nan 8.310 nan 0.000 0.523 87 M N 0.145 119.818 119.600 0.122 0.000 2.465 87 M HA 0.602 5.082 4.480 0.000 0.000 0.316 87 M C 1.048 177.377 176.300 0.049 0.000 1.121 87 M CA -0.309 55.041 55.300 0.082 0.000 0.934 87 M CB 2.071 34.721 32.600 0.084 0.000 1.692 87 M HN 0.086 nan 8.290 nan 0.000 0.444 88 A N 1.778 124.621 122.820 0.039 0.000 1.969 88 A HA 0.002 4.322 4.320 0.000 0.000 0.218 88 A C 0.682 178.279 177.584 0.023 0.000 1.169 88 A CA 1.443 53.496 52.037 0.026 0.000 0.635 88 A CB -0.001 19.013 19.000 0.024 0.000 0.810 88 A HN 0.841 nan 8.150 nan 0.000 0.445 89 E N -1.006 119.210 120.200 0.027 0.000 2.343 89 E HA 0.481 4.831 4.350 0.000 0.000 0.270 89 E C -2.914 173.700 176.600 0.023 0.000 0.895 89 E CA -2.657 53.756 56.400 0.023 0.000 0.767 89 E CB 1.881 31.596 29.700 0.024 0.000 1.248 89 E HN -0.005 nan 8.360 nan 0.000 0.440 90 P HA 0.079 nan 4.420 nan 0.000 0.271 90 P C -1.401 175.904 177.300 0.009 0.000 1.216 90 P CA -0.027 63.076 63.100 0.006 0.000 0.776 90 P CB 0.447 32.144 31.700 -0.005 0.000 0.881 91 K N 1.773 122.173 120.400 0.002 0.000 2.234 91 K HA 0.387 4.707 4.320 0.000 0.000 0.277 91 K C -0.764 175.826 176.600 -0.017 0.000 1.038 91 K CA -0.288 56.003 56.287 0.007 0.000 0.888 91 K CB 0.454 32.960 32.500 0.010 0.000 1.091 91 K HN 0.346 nan 8.250 nan 0.000 0.467 92 T N 3.064 117.613 114.554 -0.008 0.000 2.794 92 T HA 0.368 4.718 4.350 0.000 0.000 0.280 92 T C -0.931 173.735 174.700 -0.058 0.000 0.987 92 T CA -0.637 61.417 62.100 -0.077 0.000 0.993 92 T CB 1.345 70.155 68.868 -0.095 0.000 0.939 92 T HN 0.268 nan 8.240 nan 0.000 0.449 93 V N 3.847 123.684 119.914 -0.129 0.000 2.540 93 V HA 0.415 4.535 4.120 0.000 0.000 0.302 93 V C -1.117 174.900 176.094 -0.128 0.000 1.035 93 V CA -1.022 61.268 62.300 -0.017 0.000 0.873 93 V CB 1.276 33.126 31.823 0.044 0.000 0.992 93 V HN 0.795 nan 8.190 nan 0.000 0.428 94 Y N 2.019 122.384 120.300 0.107 0.000 2.310 94 Y HA 0.331 4.881 4.550 0.000 0.000 0.326 94 Y C 0.046 176.078 175.900 0.220 0.000 1.151 94 Y CA -0.235 57.954 58.100 0.149 0.000 1.195 94 Y CB 0.933 39.458 38.460 0.107 0.000 1.210 94 Y HN 0.754 nan 8.280 nan 0.000 0.483 95 W N 5.169 126.578 121.300 0.181 0.000 2.308 95 W HA 0.128 4.788 4.660 0.000 0.000 0.324 95 W C -0.558 176.068 176.519 0.178 0.000 1.387 95 W CA -0.486 56.947 57.345 0.148 0.000 1.250 95 W CB 0.259 29.788 29.460 0.115 0.000 1.257 95 W HN 0.401 nan 8.180 nan 0.000 0.554 96 D N 5.950 126.203 120.400 -0.245 0.000 2.425 96 D HA 0.121 4.761 4.640 0.000 0.000 0.240 96 D C 1.331 177.189 176.300 -0.736 0.000 1.080 96 D CA -0.518 53.239 54.000 -0.404 0.000 0.836 96 D CB 1.055 41.778 40.800 -0.128 0.000 1.125 96 D HN 0.671 nan 8.370 nan 0.000 0.525 97 R N 2.539 122.430 120.500 -1.015 0.000 2.285 97 R HA -0.051 4.289 4.340 0.000 0.000 0.213 97 R C -0.180 175.971 176.300 -0.247 0.000 1.068 97 R CA 1.014 56.633 56.100 -0.801 0.000 1.004 97 R CB 0.122 29.982 30.300 -0.734 0.000 0.873 97 R HN 0.135 nan 8.270 nan 0.000 0.467 98 D N 0.161 120.445 120.400 -0.194 0.000 2.339 98 D HA 0.141 4.781 4.640 0.000 0.000 0.217 98 D C 0.509 176.788 176.300 -0.035 0.000 1.050 98 D CA 0.582 54.536 54.000 -0.078 0.000 0.856 98 D CB 0.298 41.058 40.800 -0.067 0.000 0.922 98 D HN 0.322 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.584 119.600 -0.026 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.316 55.300 0.026 0.000 0.988 99 M CB 0.000 32.615 32.600 0.025 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411