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 1wbx_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 0.000 176.212 176.117 0.159 0.000 1.063 1 I CA 0.000 61.346 61.300 0.077 0.000 1.566 1 I CB 0.000 38.018 38.000 0.030 0.000 1.214 2 Q N 6.284 126.182 119.800 0.163 0.000 2.347 2 Q HA 0.580 4.920 4.340 -0.000 0.000 0.271 2 Q C -1.280 174.857 176.000 0.228 0.000 1.064 2 Q CA -1.133 54.814 55.803 0.240 0.000 0.800 2 Q CB 2.992 31.840 28.738 0.183 0.000 1.304 2 Q HN 0.362 nan 8.270 nan 0.000 0.438 3 K N 1.949 122.530 120.400 0.302 0.000 2.235 3 K HA 0.378 4.698 4.320 -0.000 0.000 0.266 3 K C -0.696 176.049 176.600 0.241 0.000 0.980 3 K CA -0.484 55.942 56.287 0.232 0.000 0.849 3 K CB 1.770 34.396 32.500 0.210 0.000 1.098 3 K HN 0.506 nan 8.250 nan 0.000 0.445 4 T N 5.386 120.043 114.554 0.172 0.000 2.851 4 T HA 0.154 4.504 4.350 -0.000 0.000 0.298 4 T C -2.128 172.621 174.700 0.082 0.000 0.977 4 T CA -1.148 61.032 62.100 0.133 0.000 1.126 4 T CB 0.547 69.479 68.868 0.106 0.000 0.916 4 T HN 0.351 nan 8.240 nan 0.000 0.529 5 P HA 0.108 nan 4.420 nan 0.000 0.271 5 P C -0.548 176.770 177.300 0.031 0.000 1.216 5 P CA -0.336 62.781 63.100 0.028 0.000 0.776 5 P CB 0.661 32.260 31.700 -0.168 0.000 0.881 6 Q N 1.697 121.525 119.800 0.047 0.000 2.230 6 Q HA 0.584 4.924 4.340 -0.000 0.000 0.248 6 Q C -0.280 175.729 176.000 0.015 0.000 0.915 6 Q CA -0.545 55.275 55.803 0.028 0.000 0.900 6 Q CB 1.201 29.952 28.738 0.021 0.000 1.229 6 Q HN 0.436 nan 8.270 nan 0.000 0.439 7 I N 1.691 122.282 120.570 0.035 0.000 2.499 7 I HA 0.248 4.418 4.170 -0.000 0.000 0.288 7 I C -0.693 175.496 176.117 0.120 0.000 1.048 7 I CA -0.537 60.798 61.300 0.059 0.000 1.062 7 I CB 2.003 40.023 38.000 0.035 0.000 1.238 7 I HN 0.396 nan 8.210 nan 0.000 0.426 8 Q N 5.138 125.067 119.800 0.215 0.000 2.353 8 Q HA 0.684 5.024 4.340 -0.000 0.000 0.268 8 Q C -1.384 174.867 176.000 0.419 0.000 1.045 8 Q CA -0.900 55.091 55.803 0.313 0.000 0.811 8 Q CB 3.585 32.523 28.738 0.333 0.000 1.305 8 Q HN 0.384 nan 8.270 nan 0.000 0.447 9 V N 3.666 123.814 119.914 0.390 0.000 2.444 9 V HA 0.593 4.713 4.120 -0.000 0.000 0.294 9 V C -1.230 175.161 176.094 0.495 0.000 1.022 9 V CA -0.737 61.736 62.300 0.288 0.000 0.850 9 V CB 0.576 32.522 31.823 0.205 0.000 0.992 9 V HN 0.753 nan 8.190 nan 0.000 0.426 10 Y N 1.684 122.081 120.300 0.162 0.000 2.620 10 Y HA 0.712 5.262 4.550 -0.000 0.000 0.331 10 Y C -0.298 175.600 175.900 -0.002 0.000 1.173 10 Y CA -1.282 56.966 58.100 0.247 0.000 1.076 10 Y CB 0.803 39.367 38.460 0.174 0.000 1.336 10 Y HN 0.542 nan 8.280 nan 0.000 0.459 11 S N 1.837 117.667 115.700 0.217 0.000 2.586 11 S HA 0.366 4.836 4.470 -0.000 0.000 0.274 11 S C 0.936 175.573 174.600 0.062 0.000 1.281 11 S CA -0.455 57.755 58.200 0.018 0.000 1.035 11 S CB 2.002 65.348 63.200 0.243 0.000 0.962 11 S HN 1.016 nan 8.310 nan 0.000 0.512 12 R N 0.937 121.366 120.500 -0.118 0.000 2.081 12 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 12 R C 0.084 176.168 176.300 -0.361 0.000 1.131 12 R CA 1.258 57.193 56.100 -0.275 0.000 0.960 12 R CB -0.134 29.875 30.300 -0.485 0.000 0.856 12 R HN 0.780 nan 8.270 nan 0.000 0.436 13 H N -0.450 118.677 119.070 0.095 0.000 2.573 13 H HA 0.351 4.907 4.556 -0.000 0.000 0.351 13 H C -2.323 173.079 175.328 0.124 0.000 1.163 13 H CA -3.026 53.073 56.048 0.086 0.000 1.205 13 H CB 1.160 30.951 29.762 0.048 0.000 1.605 13 H HN 0.034 nan 8.280 nan 0.000 0.525 14 P HA 0.005 nan 4.420 nan 0.000 0.264 14 P C -2.352 175.069 177.300 0.201 0.000 1.183 14 P CA -0.667 62.553 63.100 0.199 0.000 0.763 14 P CB -0.087 31.695 31.700 0.137 0.000 0.807 15 P HA 0.262 nan 4.420 nan 0.000 0.284 15 P C -0.924 176.461 177.300 0.141 0.000 1.253 15 P CA -0.174 63.066 63.100 0.234 0.000 0.800 15 P CB 1.157 33.150 31.700 0.487 0.000 0.961 16 E N 1.541 121.784 120.200 0.071 0.000 2.265 16 E HA 0.245 4.595 4.350 -0.000 0.000 0.262 16 E C -0.660 175.949 176.600 0.014 0.000 0.889 16 E CA -0.886 55.539 56.400 0.042 0.000 0.789 16 E CB 1.002 30.713 29.700 0.019 0.000 1.221 16 E HN 0.320 nan 8.360 nan 0.000 0.414 17 N N 1.404 120.127 118.700 0.038 0.000 2.357 17 N HA 0.029 4.769 4.740 -0.000 0.000 0.257 17 N C 1.112 176.621 175.510 -0.002 0.000 1.250 17 N CA 1.635 54.703 53.050 0.030 0.000 0.862 17 N CB 0.955 39.474 38.487 0.053 0.000 1.066 17 N HN 0.954 nan 8.380 nan 0.000 0.468 18 G N 1.419 110.205 108.800 -0.023 0.000 2.225 18 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.254 18 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.254 18 G C -0.091 174.775 174.900 -0.056 0.000 0.988 18 G CA 0.033 45.115 45.100 -0.030 0.000 0.625 18 G HN 0.547 nan 8.290 nan 0.000 0.527 19 K N 1.457 121.809 120.400 -0.081 0.000 2.185 19 K HA 0.490 4.810 4.320 -0.000 0.000 0.269 19 K C -2.652 173.856 176.600 -0.152 0.000 0.987 19 K CA -1.950 54.283 56.287 -0.090 0.000 0.865 19 K CB 2.079 34.541 32.500 -0.063 0.000 1.090 19 K HN 0.020 nan 8.250 nan 0.000 0.450 20 P HA 0.077 nan 4.420 nan 0.000 0.269 20 P C -0.622 176.604 177.300 -0.124 0.000 1.215 20 P CA -0.123 62.890 63.100 -0.144 0.000 0.780 20 P CB 0.574 32.232 31.700 -0.069 0.000 0.898 21 N N 0.860 119.480 118.700 -0.132 0.000 3.378 21 N HA 0.459 5.199 4.740 -0.000 0.000 0.294 21 N C -1.812 173.792 175.510 0.156 0.000 1.544 21 N CA -0.465 52.590 53.050 0.009 0.000 0.872 21 N CB 1.098 39.498 38.487 -0.145 0.000 1.670 21 N HN 0.148 nan 8.380 nan 0.000 0.551 22 I N 1.666 122.353 120.570 0.194 0.000 2.498 22 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 22 I C -0.914 175.123 176.117 -0.133 0.000 1.032 22 I CA -0.848 60.498 61.300 0.077 0.000 1.073 22 I CB 2.262 40.245 38.000 -0.028 0.000 1.251 22 I HN 0.352 nan 8.210 nan 0.000 0.426 23 L N 7.150 128.091 121.223 -0.471 0.000 2.295 23 L HA 0.521 4.861 4.340 -0.000 0.000 0.285 23 L C -0.647 175.880 176.870 -0.570 0.000 1.035 23 L CA -0.047 54.231 54.840 -0.937 0.000 0.806 23 L CB 1.011 42.128 42.059 -1.571 0.000 1.214 23 L HN 0.462 nan 8.230 nan 0.000 0.426 24 N N 3.143 121.446 118.700 -0.662 0.000 2.361 24 N HA 0.425 5.165 4.740 -0.000 0.000 0.302 24 N C -1.465 173.746 175.510 -0.499 0.000 1.074 24 N CA -0.301 52.384 53.050 -0.608 0.000 0.850 24 N CB 1.954 39.784 38.487 -1.095 0.000 1.228 24 N HN 0.629 nan 8.380 nan 0.000 0.491 25 c N 3.922 122.403 118.600 -0.198 0.000 2.356 25 c HA 0.410 4.980 4.570 -0.000 0.000 0.324 25 c C -1.114 173.073 174.090 0.160 0.000 1.167 25 c CA -0.737 55.581 56.329 -0.019 0.000 1.420 25 c CB -1.363 41.123 42.510 -0.041 0.000 2.036 25 c HN 0.646 nan 8.230 nan 0.000 0.435 26 Y N 5.769 126.152 120.300 0.139 0.000 2.353 26 Y HA 0.666 5.216 4.550 -0.000 0.000 0.340 26 Y C -0.584 175.429 175.900 0.188 0.000 0.972 26 Y CA -0.587 57.641 58.100 0.213 0.000 1.157 26 Y CB 1.195 39.862 38.460 0.344 0.000 1.157 26 Y HN 0.520 nan 8.280 nan 0.000 0.495 27 V N 6.624 126.519 119.914 -0.031 0.000 2.409 27 V HA 0.608 4.728 4.120 -0.000 0.000 0.291 27 V C -0.125 175.994 176.094 0.042 0.000 1.020 27 V CA -0.376 61.910 62.300 -0.024 0.000 0.848 27 V CB 1.456 33.263 31.823 -0.027 0.000 0.990 27 V HN 0.887 nan 8.190 nan 0.000 0.430 28 T N 0.817 115.391 114.554 0.033 0.000 2.838 28 T HA 0.550 4.900 4.350 -0.000 0.000 0.292 28 T C -0.271 174.536 174.700 0.179 0.000 1.113 28 T CA -0.582 61.546 62.100 0.048 0.000 1.008 28 T CB 1.941 70.666 68.868 -0.239 0.000 1.259 28 T HN 0.401 nan 8.240 nan 0.000 0.520 29 Q N -0.561 119.274 119.800 0.058 0.000 2.494 29 Q HA -0.142 4.198 4.340 -0.000 0.000 0.266 29 Q C -0.534 175.550 176.000 0.140 0.000 1.053 29 Q CA 0.837 56.679 55.803 0.064 0.000 1.029 29 Q CB -2.451 26.322 28.738 0.058 0.000 1.423 29 Q HN 0.806 nan 8.270 nan 0.000 0.516 30 F N -1.791 118.203 119.950 0.073 0.000 2.523 30 F HA 0.863 5.390 4.527 -0.000 0.000 0.329 30 F C 0.073 176.043 175.800 0.283 0.000 1.061 30 F CA -1.078 56.931 58.000 0.016 0.000 0.967 30 F CB 1.670 40.447 39.000 -0.372 0.000 1.218 30 F HN 0.043 nan 8.300 nan 0.000 0.480 31 H N 1.736 121.044 119.070 0.397 0.000 3.086 31 H HA 0.354 4.910 4.556 -0.000 0.000 0.353 31 H C -3.208 172.412 175.328 0.486 0.000 1.134 31 H CA -1.736 54.562 56.048 0.418 0.000 1.248 31 H CB 3.114 33.046 29.762 0.284 0.000 1.878 31 H HN 0.517 nan 8.280 nan 0.000 0.527 32 P HA 0.171 nan 4.420 nan 0.000 0.277 32 P C -2.265 174.936 177.300 -0.165 0.000 1.276 32 P CA -1.223 61.442 63.100 -0.724 0.000 0.788 32 P CB 0.709 32.119 31.700 -0.483 0.000 1.114 33 P HA -0.120 nan 4.420 nan 0.000 0.223 33 P C 0.732 178.021 177.300 -0.019 0.000 1.151 33 P CA 1.227 63.967 63.100 -0.601 0.000 0.787 33 P CB -0.370 30.495 31.700 -1.393 0.000 0.788 34 H N 0.906 119.923 119.070 -0.089 0.000 2.929 34 H HA 0.297 4.853 4.556 -0.000 0.000 0.317 34 H C -0.533 174.811 175.328 0.026 0.000 1.031 34 H CA 0.380 56.400 56.048 -0.047 0.000 1.466 34 H CB 0.107 29.813 29.762 -0.093 0.000 1.482 34 H HN 0.017 nan 8.280 nan 0.000 0.561 35 I N 4.114 124.301 120.570 -0.639 0.000 2.918 35 I HA 0.204 4.374 4.170 -0.000 0.000 0.301 35 I C -1.413 174.404 176.117 -0.501 0.000 1.312 35 I CA -0.589 60.422 61.300 -0.481 0.000 1.007 35 I CB 2.408 40.088 38.000 -0.533 0.000 1.281 35 I HN 0.657 nan 8.210 nan 0.000 0.440 36 E N 6.766 126.769 120.200 -0.328 0.000 2.224 36 E HA 0.591 4.941 4.350 -0.000 0.000 0.265 36 E C -1.435 175.071 176.600 -0.158 0.000 0.878 36 E CA -0.519 55.754 56.400 -0.212 0.000 0.759 36 E CB 2.740 32.357 29.700 -0.139 0.000 1.164 36 E HN 0.353 nan 8.360 nan 0.000 0.414 37 I N 2.295 122.787 120.570 -0.131 0.000 2.498 37 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 37 I C -0.421 175.644 176.117 -0.087 0.000 1.032 37 I CA -0.620 60.613 61.300 -0.111 0.000 1.073 37 I CB 1.859 39.794 38.000 -0.108 0.000 1.251 37 I HN 0.335 nan 8.210 nan 0.000 0.426 38 Q N 6.075 125.828 119.800 -0.079 0.000 2.377 38 Q HA 0.686 5.026 4.340 -0.000 0.000 0.271 38 Q C -1.253 174.702 176.000 -0.074 0.000 1.077 38 Q CA -0.908 54.854 55.803 -0.069 0.000 0.820 38 Q CB 3.358 32.061 28.738 -0.058 0.000 1.347 38 Q HN 0.538 nan 8.270 nan 0.000 0.444 39 M N 2.759 122.318 119.600 -0.069 0.000 2.436 39 M HA 0.553 5.033 4.480 -0.000 0.000 0.331 39 M C -1.103 175.175 176.300 -0.036 0.000 1.135 39 M CA -0.595 54.665 55.300 -0.067 0.000 0.987 39 M CB 1.482 34.029 32.600 -0.088 0.000 1.687 39 M HN 0.341 nan 8.290 nan 0.000 0.445 40 L N 2.205 123.413 121.223 -0.025 0.000 2.381 40 L HA 0.620 4.960 4.340 -0.000 0.000 0.268 40 L C -0.550 176.323 176.870 0.004 0.000 0.997 40 L CA -0.742 54.089 54.840 -0.016 0.000 0.818 40 L CB 2.176 44.205 42.059 -0.050 0.000 1.310 40 L HN 0.623 nan 8.230 nan 0.000 0.416 41 K N 2.892 123.273 120.400 -0.031 0.000 2.394 41 K HA 0.306 4.626 4.320 -0.000 0.000 0.260 41 K C -0.459 176.059 176.600 -0.137 0.000 0.967 41 K CA -0.503 55.673 56.287 -0.184 0.000 0.855 41 K CB 0.730 33.178 32.500 -0.088 0.000 1.101 41 K HN 0.668 nan 8.250 nan 0.000 0.433 42 N N 3.270 121.876 118.700 -0.156 0.000 2.714 42 N HA -0.224 4.516 4.740 -0.000 0.000 0.252 42 N C 0.525 176.032 175.510 -0.005 0.000 1.014 42 N CA 1.478 54.497 53.050 -0.052 0.000 0.735 42 N CB -1.302 37.151 38.487 -0.057 0.000 0.924 42 N HN 1.109 nan 8.380 nan 0.000 0.540 43 G N -1.772 107.037 108.800 0.015 0.000 2.184 43 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.264 43 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.264 43 G C 0.060 174.960 174.900 0.000 0.000 0.975 43 G CA 1.011 46.124 45.100 0.021 0.000 0.642 43 G HN 0.684 nan 8.290 nan 0.000 0.536 44 K N 0.904 121.298 120.400 -0.010 0.000 2.244 44 K HA 0.587 4.907 4.320 -0.000 0.000 0.260 44 K C 0.411 177.005 176.600 -0.010 0.000 0.951 44 K CA -1.057 55.225 56.287 -0.009 0.000 0.826 44 K CB 0.900 33.397 32.500 -0.006 0.000 1.108 44 K HN 0.157 nan 8.250 nan 0.000 0.433 45 K N 4.452 124.845 120.400 -0.011 0.000 2.511 45 K HA 0.020 4.340 4.320 -0.000 0.000 0.280 45 K C -0.416 176.181 176.600 -0.004 0.000 1.008 45 K CA 0.205 56.484 56.287 -0.013 0.000 1.050 45 K CB 0.139 32.629 32.500 -0.017 0.000 0.889 45 K HN 0.615 nan 8.250 nan 0.000 0.484 46 I N 8.567 129.136 120.570 -0.002 0.000 2.396 46 I HA 0.063 4.233 4.170 -0.000 0.000 0.289 46 I C -1.115 174.996 176.117 -0.010 0.000 1.056 46 I CA -1.800 59.505 61.300 0.008 0.000 1.365 46 I CB 1.180 39.193 38.000 0.022 0.000 1.407 46 I HN 0.663 nan 8.210 nan 0.000 0.509 47 P HA -0.112 nan 4.420 nan 0.000 0.216 47 P C 0.284 177.569 177.300 -0.024 0.000 1.153 47 P CA 1.164 64.255 63.100 -0.013 0.000 0.844 47 P CB 0.221 31.918 31.700 -0.005 0.000 0.787 48 K N 0.578 120.965 120.400 -0.022 0.000 2.180 48 K HA 0.357 4.677 4.320 -0.000 0.000 0.250 48 K C -0.933 175.627 176.600 -0.068 0.000 1.135 48 K CA -0.269 55.995 56.287 -0.037 0.000 1.037 48 K CB 0.357 32.844 32.500 -0.022 0.000 1.624 48 K HN -0.115 nan 8.250 nan 0.000 0.382 49 V N 2.971 122.830 119.914 -0.092 0.000 2.409 49 V HA 0.196 4.316 4.120 -0.000 0.000 0.291 49 V C -0.075 175.902 176.094 -0.196 0.000 1.020 49 V CA -0.867 61.346 62.300 -0.145 0.000 0.848 49 V CB 1.558 33.311 31.823 -0.116 0.000 0.990 49 V HN 0.551 nan 8.190 nan 0.000 0.430 50 E N 3.967 123.952 120.200 -0.357 0.000 2.242 50 E HA 0.558 4.908 4.350 -0.000 0.000 0.275 50 E C -0.895 175.450 176.600 -0.426 0.000 1.002 50 E CA -0.898 55.250 56.400 -0.420 0.000 0.841 50 E CB 2.332 31.656 29.700 -0.626 0.000 1.109 50 E HN 0.442 nan 8.360 nan 0.000 0.394 51 M N 2.138 121.628 119.600 -0.183 0.000 2.190 51 M HA 0.138 4.618 4.480 -0.000 0.000 0.312 51 M C -0.380 175.948 176.300 0.046 0.000 0.990 51 M CA -0.463 54.804 55.300 -0.054 0.000 0.927 51 M CB 1.625 34.203 32.600 -0.037 0.000 1.571 51 M HN 0.506 nan 8.290 nan 0.000 0.427 52 S N 2.565 118.347 115.700 0.137 0.000 2.580 52 S HA 0.281 4.751 4.470 -0.000 0.000 0.266 52 S C -0.182 174.474 174.600 0.092 0.000 1.354 52 S CA -0.571 57.717 58.200 0.147 0.000 1.008 52 S CB 0.311 63.618 63.200 0.179 0.000 0.898 52 S HN 0.689 nan 8.310 nan 0.000 0.555 53 D N 0.727 121.171 120.400 0.073 0.000 2.360 53 D HA 0.153 4.793 4.640 -0.000 0.000 0.242 53 D C 0.059 176.384 176.300 0.041 0.000 1.184 53 D CA 0.056 54.087 54.000 0.051 0.000 0.930 53 D CB 0.402 41.225 40.800 0.040 0.000 1.161 53 D HN 0.630 nan 8.370 nan 0.000 0.447 54 M N 0.585 120.210 119.600 0.042 0.000 2.314 54 M HA 0.214 4.694 4.480 -0.000 0.000 0.342 54 M C -0.550 175.727 176.300 -0.039 0.000 1.171 54 M CA 0.105 55.424 55.300 0.032 0.000 1.098 54 M CB 0.722 33.394 32.600 0.121 0.000 1.559 54 M HN 0.209 nan 8.290 nan 0.000 0.459 55 S N 2.655 118.189 115.700 -0.277 0.000 2.704 55 S HA 0.809 5.279 4.470 -0.000 0.000 0.296 55 S C -1.288 173.084 174.600 -0.380 0.000 1.138 55 S CA -0.675 57.257 58.200 -0.446 0.000 0.875 55 S CB 1.693 64.376 63.200 -0.863 0.000 1.151 55 S HN 0.622 nan 8.310 nan 0.000 0.500 56 F N -0.006 119.746 119.950 -0.330 0.000 2.588 56 F HA 0.858 5.385 4.527 -0.000 0.000 0.314 56 F C -0.074 175.734 175.800 0.014 0.000 1.069 56 F CA -0.968 56.849 58.000 -0.305 0.000 0.931 56 F CB 0.849 39.417 39.000 -0.720 0.000 1.260 56 F HN 0.574 nan 8.300 nan 0.000 0.465 57 S N 1.171 117.016 115.700 0.242 0.000 2.707 57 S HA 0.399 4.869 4.470 -0.000 0.000 0.276 57 S C 0.623 175.210 174.600 -0.021 0.000 1.179 57 S CA -0.847 57.406 58.200 0.088 0.000 0.992 57 S CB 1.457 64.673 63.200 0.027 0.000 1.030 57 S HN 0.810 nan 8.310 nan 0.000 0.554 58 K N 0.552 120.863 120.400 -0.147 0.000 2.281 58 K HA -0.132 4.187 4.320 -0.000 0.000 0.203 58 K C 0.866 177.204 176.600 -0.438 0.000 1.046 58 K CA 1.600 57.712 56.287 -0.292 0.000 0.938 58 K CB -0.403 31.961 32.500 -0.226 0.000 0.737 58 K HN 0.800 nan 8.250 nan 0.000 0.458 59 D N -1.663 118.577 120.400 -0.266 0.000 2.328 59 D HA -0.129 4.511 4.640 -0.000 0.000 0.226 59 D C 0.014 176.245 176.300 -0.116 0.000 1.066 59 D CA -0.032 53.829 54.000 -0.231 0.000 0.861 59 D CB -0.355 40.396 40.800 -0.081 0.000 0.912 59 D HN 0.395 nan 8.370 nan 0.000 0.521 60 W N -0.200 121.086 121.300 -0.023 0.000 1.128 60 W HA -0.284 4.376 4.660 -0.000 0.000 0.234 60 W C 0.486 176.787 176.519 -0.362 0.000 0.970 60 W CA 0.425 57.645 57.345 -0.208 0.000 0.378 60 W CB -2.162 27.143 29.460 -0.259 0.000 1.973 60 W HN 0.192 nan 8.180 nan 0.000 1.173 61 S N 0.962 116.651 115.700 -0.019 0.000 2.592 61 S HA 0.612 5.082 4.470 -0.000 0.000 0.271 61 S C -0.238 174.212 174.600 -0.251 0.000 1.326 61 S CA -0.556 57.589 58.200 -0.093 0.000 1.024 61 S CB 0.856 64.054 63.200 -0.004 0.000 0.921 61 S HN 0.070 nan 8.310 nan 0.000 0.527 62 F N 1.590 121.340 119.950 -0.333 0.000 2.370 62 F HA 0.600 5.127 4.527 -0.000 0.000 0.324 62 F C 0.209 175.669 175.800 -0.566 0.000 1.116 62 F CA -0.469 57.215 58.000 -0.526 0.000 1.123 62 F CB 0.935 39.437 39.000 -0.830 0.000 1.238 62 F HN 0.787 nan 8.300 nan 0.000 0.536 63 Y N 0.359 120.619 120.300 -0.067 0.000 2.581 63 Y HA 0.801 5.351 4.550 -0.000 0.000 0.337 63 Y C -1.747 174.308 175.900 0.259 0.000 1.108 63 Y CA -1.738 56.420 58.100 0.096 0.000 1.033 63 Y CB 1.386 39.837 38.460 -0.014 0.000 1.318 63 Y HN 0.638 nan 8.280 nan 0.000 0.459 64 I N 2.789 123.618 120.570 0.432 0.000 2.908 64 I HA 0.542 4.712 4.170 -0.000 0.000 0.300 64 I C -2.289 174.057 176.117 0.382 0.000 1.385 64 I CA -1.153 60.344 61.300 0.328 0.000 1.004 64 I CB 2.326 40.480 38.000 0.257 0.000 1.309 64 I HN 0.820 nan 8.210 nan 0.000 0.449 65 L N 6.629 128.059 121.223 0.345 0.000 2.349 65 L HA 0.861 5.201 4.340 -0.000 0.000 0.278 65 L C -0.670 176.346 176.870 0.243 0.000 0.996 65 L CA -0.034 55.008 54.840 0.338 0.000 0.825 65 L CB 1.398 43.643 42.059 0.311 0.000 1.243 65 L HN 0.629 nan 8.230 nan 0.000 0.412 66 A N 3.735 126.645 122.820 0.151 0.000 2.312 66 A HA 0.820 5.140 4.320 -0.000 0.000 0.326 66 A C -1.186 176.426 177.584 0.046 0.000 1.172 66 A CA -0.207 51.855 52.037 0.040 0.000 0.821 66 A CB 0.394 19.373 19.000 -0.035 0.000 1.166 66 A HN 1.004 nan 8.150 nan 0.000 0.493 67 H N -1.640 117.370 119.070 -0.099 0.000 3.064 67 H HA 0.834 5.390 4.556 -0.000 0.000 0.352 67 H C -0.769 174.483 175.328 -0.126 0.000 1.260 67 H CA -0.237 55.720 56.048 -0.152 0.000 1.160 67 H CB 1.634 31.312 29.762 -0.140 0.000 1.879 67 H HN 0.653 nan 8.280 nan 0.000 0.544 68 T N 0.353 114.858 114.554 -0.083 0.000 2.885 68 T HA 0.242 4.592 4.350 -0.000 0.000 0.322 68 T C -1.285 173.398 174.700 -0.028 0.000 1.387 68 T CA -0.869 61.183 62.100 -0.080 0.000 1.041 68 T CB 1.540 70.345 68.868 -0.106 0.000 1.287 68 T HN 0.751 nan 8.240 nan 0.000 0.491 69 E N 1.968 122.183 120.200 0.025 0.000 2.392 69 E HA 0.491 4.841 4.350 -0.000 0.000 0.264 69 E C -0.689 175.992 176.600 0.135 0.000 1.024 69 E CA -0.121 56.324 56.400 0.074 0.000 0.903 69 E CB 0.501 30.230 29.700 0.049 0.000 0.963 69 E HN 0.435 nan 8.360 nan 0.000 0.432 70 F N -1.155 118.685 119.950 -0.183 0.000 2.668 70 F HA 0.475 5.002 4.527 -0.000 0.000 0.309 70 F C -1.233 174.443 175.800 -0.207 0.000 1.117 70 F CA -1.204 56.649 58.000 -0.246 0.000 0.951 70 F CB 1.282 39.946 39.000 -0.559 0.000 1.323 70 F HN 0.075 nan 8.300 nan 0.000 0.451 71 T N 4.277 118.575 114.554 -0.428 0.000 2.809 71 T HA 0.483 4.833 4.350 -0.000 0.000 0.296 71 T C -2.852 171.548 174.700 -0.500 0.000 1.015 71 T CA -1.226 60.575 62.100 -0.497 0.000 0.954 71 T CB 1.297 70.065 68.868 -0.166 0.000 0.950 71 T HN 0.411 nan 8.240 nan 0.000 0.450 72 P HA 0.270 nan 4.420 nan 0.000 0.271 72 P C -0.171 177.164 177.300 0.057 0.000 1.216 72 P CA -0.135 62.847 63.100 -0.197 0.000 0.776 72 P CB 0.581 32.225 31.700 -0.093 0.000 0.881 73 T N -2.304 112.387 114.554 0.228 0.000 2.804 73 T HA 0.267 4.617 4.350 -0.000 0.000 0.290 73 T C 0.903 175.711 174.700 0.179 0.000 1.099 73 T CA -0.663 61.533 62.100 0.161 0.000 1.011 73 T CB 1.586 70.536 68.868 0.136 0.000 1.291 73 T HN 0.377 nan 8.240 nan 0.000 0.523 74 E N -0.062 120.207 120.200 0.115 0.000 2.150 74 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 74 E C 1.576 178.233 176.600 0.095 0.000 0.985 74 E CA 1.774 58.231 56.400 0.094 0.000 0.814 74 E CB -0.056 29.679 29.700 0.059 0.000 0.752 74 E HN 0.833 nan 8.360 nan 0.000 0.466 75 T N -2.285 112.324 114.554 0.091 0.000 2.985 75 T HA 0.101 4.451 4.350 -0.000 0.000 0.254 75 T C 0.331 175.070 174.700 0.066 0.000 1.021 75 T CA -0.506 61.633 62.100 0.066 0.000 0.957 75 T CB 0.222 69.114 68.868 0.041 0.000 1.047 75 T HN -0.130 nan 8.240 nan 0.000 0.511 76 D N 3.741 124.197 120.400 0.095 0.000 2.350 76 D HA 0.307 4.947 4.640 -0.000 0.000 0.249 76 D C 0.389 176.701 176.300 0.019 0.000 1.119 76 D CA 0.350 54.355 54.000 0.009 0.000 0.886 76 D CB 1.692 42.485 40.800 -0.011 0.000 1.195 76 D HN 0.513 nan 8.370 nan 0.000 0.437 77 T N -0.514 113.981 114.554 -0.097 0.000 2.902 77 T HA 0.599 4.949 4.350 -0.000 0.000 0.283 77 T C -0.638 173.935 174.700 -0.212 0.000 1.009 77 T CA -0.664 61.471 62.100 0.057 0.000 1.051 77 T CB 0.818 69.790 68.868 0.173 0.000 0.999 77 T HN 0.214 nan 8.240 nan 0.000 0.474 78 Y N 0.171 120.691 120.300 0.366 0.000 2.462 78 Y HA 0.728 5.278 4.550 -0.000 0.000 0.346 78 Y C 0.248 176.228 175.900 0.134 0.000 0.976 78 Y CA -0.905 57.317 58.100 0.204 0.000 1.044 78 Y CB 2.438 40.966 38.460 0.114 0.000 1.230 78 Y HN 1.204 nan 8.280 nan 0.000 0.455 79 A N 0.740 123.593 122.820 0.054 0.000 2.602 79 A HA 0.715 5.035 4.320 -0.000 0.000 0.290 79 A C -1.892 175.612 177.584 -0.133 0.000 1.114 79 A CA -0.755 51.171 52.037 -0.184 0.000 0.683 79 A CB 1.245 19.788 19.000 -0.762 0.000 1.281 79 A HN 0.827 nan 8.150 nan 0.000 0.416 80 c N 0.612 119.126 118.600 -0.144 0.000 2.369 80 c HA 0.831 5.401 4.570 -0.000 0.000 0.322 80 c C -0.017 174.003 174.090 -0.116 0.000 1.258 80 c CA -0.455 55.810 56.329 -0.106 0.000 1.487 80 c CB 0.410 42.880 42.510 -0.066 0.000 2.165 80 c HN 0.899 nan 8.230 nan 0.000 0.483 81 R N 4.525 124.964 120.500 -0.102 0.000 2.387 81 R HA 0.773 5.113 4.340 -0.000 0.000 0.314 81 R C -1.643 174.609 176.300 -0.080 0.000 0.958 81 R CA -0.332 55.715 56.100 -0.087 0.000 0.846 81 R CB 1.330 31.584 30.300 -0.078 0.000 1.147 81 R HN 0.644 nan 8.270 nan 0.000 0.447 82 V N 4.810 124.679 119.914 -0.075 0.000 2.487 82 V HA 0.351 4.471 4.120 -0.000 0.000 0.298 82 V C -0.532 175.522 176.094 -0.067 0.000 1.028 82 V CA -0.791 61.453 62.300 -0.094 0.000 0.860 82 V CB 1.710 33.462 31.823 -0.118 0.000 0.991 82 V HN 0.698 nan 8.190 nan 0.000 0.427 83 K N 3.655 124.012 120.400 -0.072 0.000 2.307 83 K HA 0.651 4.971 4.320 -0.000 0.000 0.263 83 K C -1.308 175.283 176.600 -0.015 0.000 0.973 83 K CA -0.521 55.744 56.287 -0.037 0.000 0.846 83 K CB 0.989 33.466 32.500 -0.039 0.000 1.100 83 K HN 0.912 nan 8.250 nan 0.000 0.438 84 H N 1.831 120.843 119.070 -0.097 0.000 2.996 84 H HA 0.203 4.759 4.556 -0.000 0.000 0.368 84 H C -0.260 175.056 175.328 -0.020 0.000 1.185 84 H CA -0.527 55.468 56.048 -0.090 0.000 1.160 84 H CB 1.761 31.441 29.762 -0.137 0.000 1.820 84 H HN 0.678 nan 8.280 nan 0.000 0.547 85 D N 1.339 121.422 120.400 -0.528 0.000 2.218 85 D HA -0.161 4.479 4.640 -0.000 0.000 0.204 85 D C 1.876 178.095 176.300 -0.134 0.000 0.976 85 D CA 1.656 55.489 54.000 -0.278 0.000 0.853 85 D CB -0.151 40.485 40.800 -0.274 0.000 0.939 85 D HN 0.564 nan 8.370 nan 0.000 0.481 86 S N -0.786 114.879 115.700 -0.058 0.000 2.465 86 S HA -0.115 4.355 4.470 -0.000 0.000 0.241 86 S C 0.927 175.594 174.600 0.111 0.000 1.000 86 S CA 0.482 58.773 58.200 0.152 0.000 0.964 86 S CB -0.182 63.246 63.200 0.381 0.000 0.763 86 S HN 0.146 nan 8.310 nan 0.000 0.512 87 M N 0.232 119.882 119.600 0.083 0.000 2.393 87 M HA 0.589 5.069 4.480 -0.000 0.000 0.316 87 M C 0.999 177.315 176.300 0.027 0.000 1.087 87 M CA -0.294 55.041 55.300 0.059 0.000 0.937 87 M CB 2.126 34.766 32.600 0.066 0.000 1.668 87 M HN 0.102 nan 8.290 nan 0.000 0.438 88 A N 2.391 125.225 122.820 0.023 0.000 1.930 88 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 88 A C 0.529 178.119 177.584 0.010 0.000 1.175 88 A CA 1.231 53.276 52.037 0.013 0.000 0.627 88 A CB -0.214 18.794 19.000 0.014 0.000 0.815 88 A HN 0.835 nan 8.150 nan 0.000 0.443 89 E N -0.468 119.740 120.200 0.014 0.000 2.312 89 E HA 0.554 4.904 4.350 -0.000 0.000 0.267 89 E C -3.104 173.502 176.600 0.010 0.000 0.894 89 E CA -2.854 53.552 56.400 0.011 0.000 0.773 89 E CB 0.794 30.502 29.700 0.013 0.000 1.241 89 E HN -0.063 nan 8.360 nan 0.000 0.432 90 P HA 0.023 nan 4.420 nan 0.000 0.266 90 P C -0.984 176.314 177.300 -0.002 0.000 1.195 90 P CA -0.122 62.975 63.100 -0.006 0.000 0.768 90 P CB 0.389 32.081 31.700 -0.015 0.000 0.838 91 K N 1.518 121.912 120.400 -0.009 0.000 2.265 91 K HA 0.429 4.749 4.320 -0.000 0.000 0.267 91 K C -0.883 175.702 176.600 -0.025 0.000 0.994 91 K CA -0.217 56.068 56.287 -0.004 0.000 0.860 91 K CB 0.495 32.996 32.500 0.002 0.000 1.099 91 K HN 0.276 nan 8.250 nan 0.000 0.448 92 T N 3.616 118.157 114.554 -0.023 0.000 2.771 92 T HA 0.411 4.761 4.350 -0.000 0.000 0.281 92 T C -1.045 173.610 174.700 -0.075 0.000 0.982 92 T CA -0.643 61.407 62.100 -0.083 0.000 0.978 92 T CB 1.102 69.911 68.868 -0.099 0.000 0.930 92 T HN 0.313 nan 8.240 nan 0.000 0.447 93 V N 4.319 124.160 119.914 -0.122 0.000 2.444 93 V HA 0.382 4.502 4.120 -0.000 0.000 0.294 93 V C -0.924 175.101 176.094 -0.116 0.000 1.022 93 V CA -1.043 61.239 62.300 -0.031 0.000 0.850 93 V CB 1.044 32.886 31.823 0.031 0.000 0.992 93 V HN 0.795 nan 8.190 nan 0.000 0.426 94 Y N 2.377 122.738 120.300 0.101 0.000 2.304 94 Y HA 0.258 4.808 4.550 -0.000 0.000 0.327 94 Y C 0.149 176.175 175.900 0.209 0.000 1.209 94 Y CA 0.057 58.243 58.100 0.144 0.000 1.299 94 Y CB 0.793 39.314 38.460 0.101 0.000 1.249 94 Y HN 0.763 nan 8.280 nan 0.000 0.519 95 W N 5.162 126.581 121.300 0.197 0.000 2.303 95 W HA 0.172 4.832 4.660 -0.000 0.000 0.318 95 W C -0.708 175.934 176.519 0.204 0.000 1.362 95 W CA -0.662 56.781 57.345 0.163 0.000 1.234 95 W CB 0.385 29.925 29.460 0.133 0.000 1.248 95 W HN 0.391 nan 8.180 nan 0.000 0.546 96 D N 6.181 126.359 120.400 -0.371 0.000 2.471 96 D HA 0.121 4.761 4.640 -0.000 0.000 0.245 96 D C 1.367 177.182 176.300 -0.808 0.000 1.116 96 D CA -0.502 53.215 54.000 -0.472 0.000 0.853 96 D CB 1.120 41.825 40.800 -0.159 0.000 1.123 96 D HN 0.700 nan 8.370 nan 0.000 0.540 97 R N 2.368 122.209 120.500 -1.099 0.000 2.249 97 R HA -0.092 4.248 4.340 -0.000 0.000 0.230 97 R C -0.126 176.032 176.300 -0.236 0.000 1.121 97 R CA 0.948 56.582 56.100 -0.777 0.000 0.997 97 R CB 0.041 29.963 30.300 -0.631 0.000 0.867 97 R HN 0.135 nan 8.270 nan 0.000 0.465 98 D N 0.033 120.313 120.400 -0.200 0.000 2.349 98 D HA 0.122 4.762 4.640 -0.000 0.000 0.224 98 D C 0.490 176.767 176.300 -0.039 0.000 1.029 98 D CA 0.689 54.639 54.000 -0.083 0.000 0.879 98 D CB 0.277 41.032 40.800 -0.074 0.000 0.906 98 D HN 0.256 nan 8.370 nan 0.000 0.528 99 M N 0.000 119.582 119.600 -0.030 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.312 55.300 0.020 0.000 0.988 99 M CB 0.000 32.611 32.600 0.018 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411