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 3cbk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSHKVTKAHN GATLTVAVGE LVEIQLPSNP TTGFAWYFEG GTKESPNESM DATA SEQUENCE FTVENKYFPP DSKLLGAGGT EHFHVTVKAA GTHAVNLTYM RPWTGPSHDS DATA SEQUENCE ERFTVYLKAN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.065 176.300 -0.392 0.000 1.140 1 M CA 0.000 55.135 55.300 -0.275 0.000 0.988 1 M CB 0.000 32.479 32.600 -0.201 0.000 1.302 2 S N 2.269 117.843 115.700 -0.211 0.000 2.626 2 S HA 0.139 4.609 4.470 -0.001 0.000 0.303 2 S C -0.436 174.014 174.600 -0.250 0.000 1.256 2 S CA 0.152 58.273 58.200 -0.131 0.000 1.069 2 S CB -0.704 62.449 63.200 -0.079 0.000 0.807 2 S HN 0.444 nan 8.310 nan 0.000 0.500 3 H N 1.865 120.936 119.070 0.002 0.000 2.504 3 H HA 0.324 4.879 4.556 -0.001 0.000 0.322 3 H C -0.015 175.316 175.328 0.005 0.000 1.055 3 H CA -0.703 55.342 56.048 -0.005 0.000 1.231 3 H CB 1.028 30.783 29.762 -0.011 0.000 1.417 3 H HN 0.484 nan 8.280 nan 0.000 0.472 4 K N 4.281 124.737 120.400 0.093 0.000 2.266 4 K HA 0.251 4.570 4.320 -0.001 0.000 0.274 4 K C -0.919 175.728 176.600 0.078 0.000 1.090 4 K CA -0.495 55.830 56.287 0.064 0.000 0.925 4 K CB 0.311 32.829 32.500 0.031 0.000 1.225 4 K HN 0.352 nan 8.250 nan 0.000 0.458 5 V N 3.180 123.147 119.914 0.089 0.000 2.513 5 V HA 0.441 4.561 4.120 -0.001 0.000 0.299 5 V C 0.462 176.618 176.094 0.103 0.000 1.035 5 V CA -0.748 61.656 62.300 0.173 0.000 0.889 5 V CB 1.644 33.578 31.823 0.184 0.000 0.988 5 V HN 0.860 nan 8.190 nan 0.000 0.440 6 T N 0.157 114.835 114.554 0.206 0.000 2.858 6 T HA 0.424 4.773 4.350 -0.001 0.000 0.285 6 T C 0.788 175.418 174.700 -0.116 0.000 1.052 6 T CA -0.798 61.232 62.100 -0.116 0.000 1.009 6 T CB 1.648 70.428 68.868 -0.146 0.000 1.241 6 T HN 0.345 nan 8.240 nan 0.000 0.542 7 K N 0.137 120.392 120.400 -0.242 0.000 2.242 7 K HA -0.162 4.158 4.320 -0.001 0.000 0.206 7 K C 2.184 178.771 176.600 -0.023 0.000 1.045 7 K CA 1.538 57.783 56.287 -0.070 0.000 0.930 7 K CB -0.893 31.540 32.500 -0.111 0.000 0.726 7 K HN 0.751 nan 8.250 nan 0.000 0.462 8 A N -0.020 122.668 122.820 -0.220 0.000 2.172 8 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 8 A C 0.775 178.194 177.584 -0.274 0.000 1.154 8 A CA 1.078 52.928 52.037 -0.312 0.000 0.701 8 A CB -0.389 18.339 19.000 -0.454 0.000 0.789 8 A HN 0.454 nan 8.150 nan 0.000 0.465 9 H N -1.685 117.456 119.070 0.118 0.000 2.567 9 H HA 0.150 4.705 4.556 -0.001 0.000 0.267 9 H C 0.128 175.454 175.328 -0.002 0.000 1.148 9 H CA -0.721 55.372 56.048 0.074 0.000 1.031 9 H CB 0.040 29.857 29.762 0.091 0.000 1.691 9 H HN 0.374 nan 8.280 nan 0.000 0.588 10 N N 1.474 120.222 118.700 0.080 0.000 2.301 10 N HA -0.033 4.706 4.740 -0.001 0.000 0.267 10 N C 1.185 176.518 175.510 -0.295 0.000 1.304 10 N CA 1.581 54.394 53.050 -0.395 0.000 0.851 10 N CB 0.262 38.700 38.487 -0.082 0.000 1.070 10 N HN 0.656 nan 8.380 nan 0.000 0.483 11 G N 1.398 109.947 108.800 -0.419 0.000 2.160 11 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.244 11 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.244 11 G C 0.217 175.122 174.900 0.009 0.000 1.022 11 G CA 0.365 45.381 45.100 -0.139 0.000 0.741 11 G HN 0.946 nan 8.290 nan 0.000 0.508 12 A N -0.768 122.038 122.820 -0.025 0.000 2.257 12 A HA 0.868 5.187 4.320 -0.001 0.000 0.289 12 A C 0.525 178.167 177.584 0.097 0.000 1.095 12 A CA 0.530 52.590 52.037 0.039 0.000 0.836 12 A CB 0.899 19.910 19.000 0.018 0.000 1.111 12 A HN 0.791 nan 8.150 nan 0.000 0.497 13 T N 1.635 116.226 114.554 0.061 0.000 2.842 13 T HA 0.409 4.758 4.350 -0.001 0.000 0.308 13 T C -0.600 174.094 174.700 -0.011 0.000 1.041 13 T CA -0.129 62.008 62.100 0.061 0.000 0.964 13 T CB 0.406 69.292 68.868 0.030 0.000 0.972 13 T HN 0.499 nan 8.240 nan 0.000 0.460 14 L N 4.249 125.448 121.223 -0.040 0.000 2.313 14 L HA 0.419 4.758 4.340 -0.001 0.000 0.282 14 L C 0.370 177.164 176.870 -0.125 0.000 1.092 14 L CA 0.338 55.116 54.840 -0.104 0.000 0.831 14 L CB 0.570 42.545 42.059 -0.139 0.000 1.159 14 L HN 0.490 nan 8.230 nan 0.000 0.442 15 T N 5.138 119.614 114.554 -0.130 0.000 2.897 15 T HA 0.587 4.937 4.350 -0.001 0.000 0.294 15 T C -0.348 174.215 174.700 -0.228 0.000 1.004 15 T CA 0.132 62.163 62.100 -0.116 0.000 1.106 15 T CB 0.905 69.737 68.868 -0.059 0.000 0.949 15 T HN 0.649 nan 8.240 nan 0.000 0.520 16 V N -0.510 119.312 119.914 -0.154 0.000 3.232 16 V HA 0.995 5.114 4.120 -0.001 0.000 0.303 16 V C -0.629 175.463 176.094 -0.004 0.000 1.311 16 V CA -1.417 60.793 62.300 -0.149 0.000 1.061 16 V CB 1.434 33.141 31.823 -0.194 0.000 1.085 16 V HN 1.011 nan 8.190 nan 0.000 0.447 17 A N 0.837 123.690 122.820 0.055 0.000 2.269 17 A HA 0.860 5.179 4.320 -0.001 0.000 0.327 17 A C 0.077 177.693 177.584 0.054 0.000 1.112 17 A CA -0.618 51.452 52.037 0.054 0.000 0.865 17 A CB 1.245 20.280 19.000 0.058 0.000 1.227 17 A HN 1.878 nan 8.150 nan 0.000 0.498 18 V N 0.860 120.804 119.914 0.051 0.000 2.583 18 V HA 0.297 4.417 4.120 -0.001 0.000 0.302 18 V C 1.617 177.741 176.094 0.050 0.000 1.033 18 V CA 1.686 64.014 62.300 0.048 0.000 1.194 18 V CB -0.734 31.116 31.823 0.045 0.000 0.879 18 V HN 2.105 nan 8.190 nan 0.000 0.482 19 G N 2.731 111.562 108.800 0.052 0.000 2.159 19 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.256 19 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.256 19 G C 0.036 174.973 174.900 0.062 0.000 0.977 19 G CA 0.198 45.330 45.100 0.054 0.000 0.652 19 G HN 0.779 nan 8.290 nan 0.000 0.531 20 E N -0.129 120.121 120.200 0.083 0.000 2.349 20 E HA 0.556 4.905 4.350 -0.001 0.000 0.262 20 E C 0.157 176.826 176.600 0.116 0.000 1.088 20 E CA -0.878 55.586 56.400 0.106 0.000 0.899 20 E CB 1.870 31.685 29.700 0.192 0.000 1.044 20 E HN 0.361 nan 8.360 nan 0.000 0.420 21 L N 1.143 122.424 121.223 0.098 0.000 2.350 21 L HA 0.245 4.584 4.340 -0.001 0.000 0.275 21 L C -0.936 176.021 176.870 0.145 0.000 1.099 21 L CA -0.541 54.356 54.840 0.095 0.000 0.808 21 L CB 1.442 43.517 42.059 0.025 0.000 1.149 21 L HN 0.274 nan 8.230 nan 0.000 0.442 22 V N 4.784 124.792 119.914 0.157 0.000 2.349 22 V HA 0.389 4.508 4.120 -0.001 0.000 0.284 22 V C -0.509 175.707 176.094 0.204 0.000 1.014 22 V CA -0.739 61.662 62.300 0.169 0.000 0.826 22 V CB 1.140 33.030 31.823 0.111 0.000 1.009 22 V HN 0.731 nan 8.190 nan 0.000 0.431 23 E N 5.388 125.706 120.200 0.196 0.000 2.223 23 E HA 0.449 4.798 4.350 -0.001 0.000 0.282 23 E C -0.757 175.923 176.600 0.133 0.000 1.046 23 E CA -0.126 56.437 56.400 0.271 0.000 0.857 23 E CB 2.301 32.144 29.700 0.240 0.000 1.055 23 E HN 0.522 nan 8.360 nan 0.000 0.409 24 I N 3.091 123.723 120.570 0.103 0.000 2.378 24 I HA 0.130 4.300 4.170 -0.001 0.000 0.291 24 I C -0.113 175.920 176.117 -0.141 0.000 0.992 24 I CA -0.394 60.877 61.300 -0.048 0.000 1.154 24 I CB 1.113 39.082 38.000 -0.052 0.000 1.315 24 I HN 0.219 nan 8.210 nan 0.000 0.448 25 Q N 7.700 127.322 119.800 -0.297 0.000 2.285 25 Q HA 0.764 5.103 4.340 -0.001 0.000 0.269 25 Q C -1.575 174.143 176.000 -0.471 0.000 1.030 25 Q CA -0.865 54.693 55.803 -0.408 0.000 0.788 25 Q CB 3.012 31.460 28.738 -0.484 0.000 1.266 25 Q HN 0.467 nan 8.270 nan 0.000 0.438 26 L N 1.171 122.104 121.223 -0.483 0.000 2.424 26 L HA 0.623 4.963 4.340 -0.001 0.000 0.258 26 L C -2.654 174.098 176.870 -0.198 0.000 0.995 26 L CA -2.467 52.079 54.840 -0.491 0.000 0.821 26 L CB 1.891 43.362 42.059 -0.981 0.000 1.383 26 L HN 0.356 nan 8.230 nan 0.000 0.410 27 P HA 0.190 nan 4.420 nan 0.000 0.268 27 P C -0.913 176.491 177.300 0.173 0.000 1.205 27 P CA -0.139 62.972 63.100 0.019 0.000 0.771 27 P CB 1.090 32.767 31.700 -0.039 0.000 0.858 28 S N 2.358 118.200 115.700 0.238 0.000 2.566 28 S HA 0.438 4.908 4.470 -0.001 0.000 0.273 28 S C -1.567 173.244 174.600 0.353 0.000 1.157 28 S CA -0.668 57.730 58.200 0.330 0.000 0.938 28 S CB 0.416 63.967 63.200 0.585 0.000 1.087 28 S HN 0.331 nan 8.310 nan 0.000 0.474 29 N N 4.646 123.554 118.700 0.348 0.000 2.626 29 N HA 0.449 5.189 4.740 -0.001 0.000 0.249 29 N C -2.021 173.594 175.510 0.175 0.000 1.021 29 N CA -2.152 51.044 53.050 0.244 0.000 0.886 29 N CB 1.909 40.521 38.487 0.208 0.000 1.149 29 N HN 0.385 nan 8.380 nan 0.000 0.517 30 P HA 0.001 nan 4.420 nan 0.000 0.231 30 P C 0.867 178.182 177.300 0.025 0.000 1.168 30 P CA 0.777 63.843 63.100 -0.055 0.000 0.779 30 P CB 0.019 31.528 31.700 -0.317 0.000 0.844 31 T N -2.510 112.069 114.554 0.042 0.000 3.077 31 T HA -0.087 4.263 4.350 -0.001 0.000 0.269 31 T C 1.469 176.232 174.700 0.104 0.000 1.146 31 T CA 1.688 63.828 62.100 0.066 0.000 1.091 31 T CB -1.498 67.410 68.868 0.068 0.000 0.892 31 T HN 0.248 nan 8.240 nan 0.000 0.533 32 T N -2.479 112.168 114.554 0.154 0.000 3.086 32 T HA 0.492 4.841 4.350 -0.001 0.000 0.250 32 T C 1.854 176.714 174.700 0.266 0.000 1.074 32 T CA 0.303 62.538 62.100 0.223 0.000 0.988 32 T CB -0.296 68.744 68.868 0.287 0.000 0.988 32 T HN 0.695 nan 8.240 nan 0.000 0.530 33 G N 1.098 110.017 108.800 0.198 0.000 2.168 33 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.263 33 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.263 33 G C -0.142 174.718 174.900 -0.067 0.000 0.977 33 G CA -0.029 45.198 45.100 0.212 0.000 0.659 33 G HN 0.598 nan 8.290 nan 0.000 0.533 34 F N 1.476 121.330 119.950 -0.159 0.000 2.361 34 F HA 0.690 5.216 4.527 -0.001 0.000 0.364 34 F C 0.731 176.321 175.800 -0.350 0.000 1.120 34 F CA 0.024 57.737 58.000 -0.479 0.000 1.102 34 F CB 1.452 39.813 39.000 -1.063 0.000 1.183 34 F HN 0.321 nan 8.300 nan 0.000 0.476 35 A N 3.277 126.119 122.820 0.035 0.000 2.373 35 A HA 0.697 5.016 4.320 -0.001 0.000 0.291 35 A C -1.658 175.870 177.584 -0.094 0.000 1.171 35 A CA -0.687 51.359 52.037 0.016 0.000 0.922 35 A CB 0.609 19.522 19.000 -0.144 0.000 1.400 35 A HN 0.744 nan 8.150 nan 0.000 0.474 36 W N -0.327 120.951 121.300 -0.038 0.000 2.351 36 W HA 0.606 5.265 4.660 -0.001 0.000 0.311 36 W C -1.078 175.264 176.519 -0.295 0.000 1.168 36 W CA 0.832 58.191 57.345 0.022 0.000 1.200 36 W CB 0.785 30.331 29.460 0.144 0.000 1.221 36 W HN 0.521 nan 8.180 nan 0.000 0.519 37 Y N 1.835 122.282 120.300 0.245 0.000 2.544 37 Y HA 0.375 4.924 4.550 -0.001 0.000 0.342 37 Y C -0.104 175.798 175.900 0.003 0.000 1.062 37 Y CA -1.849 56.333 58.100 0.136 0.000 1.023 37 Y CB 0.950 39.495 38.460 0.142 0.000 1.308 37 Y HN 0.153 nan 8.280 nan 0.000 0.457 38 F N 0.956 121.078 119.950 0.287 0.000 2.587 38 F HA 0.009 4.535 4.527 -0.001 0.000 0.327 38 F C 1.150 177.053 175.800 0.172 0.000 1.232 38 F CA 0.019 58.132 58.000 0.187 0.000 1.353 38 F CB 0.348 39.444 39.000 0.159 0.000 1.156 38 F HN 0.509 nan 8.300 nan 0.000 0.599 39 E N 0.511 120.912 120.200 0.334 0.000 2.565 39 E HA 0.081 4.430 4.350 -0.001 0.000 0.268 39 E C 1.106 177.798 176.600 0.152 0.000 1.000 39 E CA 0.931 57.445 56.400 0.190 0.000 0.964 39 E CB 0.067 29.860 29.700 0.155 0.000 0.955 39 E HN 0.821 nan 8.360 nan 0.000 0.459 40 G N 2.335 111.176 108.800 0.067 0.000 2.184 40 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.264 40 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.264 40 G C 0.828 175.717 174.900 -0.019 0.000 0.975 40 G CA 0.457 45.573 45.100 0.027 0.000 0.642 40 G HN 1.637 nan 8.290 nan 0.000 0.536 41 G N -1.420 107.354 108.800 -0.043 0.000 2.198 41 G HA2 0.155 4.115 3.960 -0.001 0.000 0.257 41 G HA3 0.155 4.115 3.960 -0.001 0.000 0.257 41 G C 0.376 175.283 174.900 0.011 0.000 1.042 41 G CA 1.577 46.491 45.100 -0.310 0.000 0.791 41 G HN 2.157 nan 8.290 nan 0.000 0.502 42 T N -1.518 113.244 114.554 0.348 0.000 2.907 42 T HA 0.636 4.985 4.350 -0.001 0.000 0.292 42 T C 1.221 176.295 174.700 0.623 0.000 1.043 42 T CA -0.430 61.923 62.100 0.422 0.000 1.003 42 T CB 1.051 70.071 68.868 0.254 0.000 1.084 42 T HN 0.003 nan 8.240 nan 0.000 0.483 43 K N 1.282 122.013 120.400 0.550 0.000 2.379 43 K HA 0.187 4.506 4.320 -0.001 0.000 0.194 43 K C 0.409 177.383 176.600 0.624 0.000 1.031 43 K CA -0.014 56.650 56.287 0.629 0.000 1.037 43 K CB 0.249 32.995 32.500 0.411 0.000 0.824 43 K HN 0.477 nan 8.250 nan 0.000 0.516 44 E N 2.045 122.452 120.200 0.345 0.000 2.408 44 E HA 0.002 4.351 4.350 -0.001 0.000 0.259 44 E C -0.272 176.187 176.600 -0.235 0.000 1.110 44 E CA -0.046 56.421 56.400 0.112 0.000 0.929 44 E CB 0.716 30.443 29.700 0.045 0.000 0.971 44 E HN 0.102 nan 8.360 nan 0.000 0.438 45 S N 2.645 118.114 115.700 -0.384 0.000 2.580 45 S HA 0.261 4.730 4.470 -0.001 0.000 0.274 45 S C -1.826 172.382 174.600 -0.654 0.000 1.329 45 S CA -1.044 56.646 58.200 -0.849 0.000 1.036 45 S CB 1.161 63.889 63.200 -0.786 0.000 0.919 45 S HN 0.298 nan 8.310 nan 0.000 0.515 46 P HA 0.035 nan 4.420 nan 0.000 0.217 46 P C -0.011 177.106 177.300 -0.306 0.000 1.150 46 P CA 0.942 63.840 63.100 -0.336 0.000 0.832 46 P CB 0.051 31.634 31.700 -0.196 0.000 0.787 47 N N -0.324 118.091 118.700 -0.475 0.000 2.569 47 N HA 0.063 4.802 4.740 -0.001 0.000 0.254 47 N C 0.404 175.577 175.510 -0.561 0.000 1.004 47 N CA -0.155 52.660 53.050 -0.392 0.000 0.904 47 N CB 0.952 39.273 38.487 -0.277 0.000 1.165 47 N HN -0.259 nan 8.380 nan 0.000 0.513 48 E N 0.517 120.505 120.200 -0.354 0.000 2.401 48 E HA -0.001 4.348 4.350 -0.001 0.000 0.199 48 E C 1.092 177.585 176.600 -0.178 0.000 1.023 48 E CA 0.851 57.099 56.400 -0.253 0.000 0.859 48 E CB 0.294 29.905 29.700 -0.147 0.000 0.780 48 E HN 0.374 nan 8.360 nan 0.000 0.523 49 S N -1.299 114.304 115.700 -0.161 0.000 2.486 49 S HA 0.098 4.567 4.470 -0.001 0.000 0.220 49 S C 1.432 175.998 174.600 -0.057 0.000 1.011 49 S CA 0.118 58.270 58.200 -0.081 0.000 0.921 49 S CB 0.082 63.253 63.200 -0.049 0.000 0.785 49 S HN 0.171 nan 8.310 nan 0.000 0.517 50 M N 0.724 120.260 119.600 -0.107 0.000 2.325 50 M HA 0.311 4.790 4.480 -0.001 0.000 0.265 50 M C 0.100 176.395 176.300 -0.009 0.000 1.094 50 M CA 0.852 56.142 55.300 -0.017 0.000 1.161 50 M CB -0.692 32.008 32.600 0.165 0.000 1.358 50 M HN 0.377 nan 8.290 nan 0.000 0.446 51 F N -2.440 117.416 119.950 -0.156 0.000 2.713 51 F HA 0.586 5.112 4.527 -0.001 0.000 0.311 51 F C -0.454 175.311 175.800 -0.058 0.000 1.141 51 F CA -1.558 56.368 58.000 -0.123 0.000 0.939 51 F CB 0.991 39.905 39.000 -0.144 0.000 1.325 51 F HN -0.117 nan 8.300 nan 0.000 0.453 52 T N 0.004 114.654 114.554 0.159 0.000 2.887 52 T HA 0.841 5.190 4.350 -0.001 0.000 0.288 52 T C -1.636 173.194 174.700 0.216 0.000 1.021 52 T CA -0.648 61.501 62.100 0.082 0.000 1.000 52 T CB 1.687 70.594 68.868 0.064 0.000 1.034 52 T HN 0.957 nan 8.240 nan 0.000 0.467 53 V N 3.355 123.385 119.914 0.194 0.000 2.733 53 V HA 0.559 4.678 4.120 -0.001 0.000 0.306 53 V C -0.595 175.655 176.094 0.261 0.000 1.084 53 V CA -0.956 61.533 62.300 0.314 0.000 0.905 53 V CB 1.776 33.876 31.823 0.462 0.000 1.010 53 V HN 1.075 nan 8.190 nan 0.000 0.424 54 E N 4.005 124.356 120.200 0.251 0.000 2.320 54 E HA 0.673 5.022 4.350 -0.001 0.000 0.264 54 E C -1.260 175.361 176.600 0.035 0.000 0.923 54 E CA -1.040 55.455 56.400 0.158 0.000 0.796 54 E CB 2.734 32.519 29.700 0.142 0.000 1.262 54 E HN 0.728 nan 8.360 nan 0.000 0.428 55 N N 0.608 119.223 118.700 -0.141 0.000 2.697 55 N HA 0.478 5.217 4.740 -0.001 0.000 0.272 55 N C -1.343 173.993 175.510 -0.291 0.000 1.381 55 N CA -0.797 51.961 53.050 -0.485 0.000 0.797 55 N CB 2.981 40.910 38.487 -0.930 0.000 1.523 55 N HN 0.512 nan 8.380 nan 0.000 0.518 56 K N -0.599 119.639 120.400 -0.269 0.000 2.568 56 K HA 0.270 4.590 4.320 -0.001 0.000 0.273 56 K C -1.980 174.657 176.600 0.061 0.000 0.951 56 K CA -0.624 55.590 56.287 -0.121 0.000 0.854 56 K CB 2.091 34.489 32.500 -0.170 0.000 1.424 56 K HN 0.520 nan 8.250 nan 0.000 0.427 57 Y N 1.858 122.107 120.300 -0.086 0.000 2.419 57 Y HA 0.561 5.110 4.550 -0.001 0.000 0.328 57 Y C -1.384 174.485 175.900 -0.052 0.000 1.162 57 Y CA -0.621 57.507 58.100 0.048 0.000 1.174 57 Y CB 0.886 39.359 38.460 0.022 0.000 1.228 57 Y HN 0.430 nan 8.280 nan 0.000 0.473 58 F N 6.299 125.805 119.950 -0.741 0.000 2.610 58 F HA 0.419 4.946 4.527 -0.000 0.000 0.355 58 F C -2.197 173.045 175.800 -0.930 0.000 1.140 58 F CA -2.611 55.063 58.000 -0.545 0.000 1.037 58 F CB 0.964 39.854 39.000 -0.184 0.000 1.287 58 F HN 0.359 nan 8.300 nan 0.000 0.457 59 P HA 0.081 nan 4.420 nan 0.000 0.270 59 P C -2.434 174.842 177.300 -0.039 0.000 1.221 59 P CA -0.758 62.273 63.100 -0.115 0.000 0.788 59 P CB -0.069 31.686 31.700 0.090 0.000 0.904 60 P HA 0.175 nan 4.420 nan 0.000 0.279 60 P C -0.604 176.719 177.300 0.039 0.000 1.276 60 P CA -0.050 63.072 63.100 0.037 0.000 0.801 60 P CB 0.274 32.007 31.700 0.054 0.000 1.127 61 D N 0.039 120.458 120.400 0.030 0.000 2.494 61 D HA 0.352 4.992 4.640 -0.001 0.000 0.217 61 D C -0.791 175.526 176.300 0.028 0.000 1.153 61 D CA 0.105 54.122 54.000 0.027 0.000 0.954 61 D CB -0.707 40.106 40.800 0.021 0.000 1.034 61 D HN 0.398 nan 8.370 nan 0.000 0.518 62 S N 1.900 117.621 115.700 0.034 0.000 2.565 62 S HA 0.278 4.747 4.470 -0.001 0.000 0.274 62 S C 0.351 174.972 174.600 0.035 0.000 1.144 62 S CA -0.926 57.293 58.200 0.032 0.000 0.849 62 S CB 1.393 64.612 63.200 0.031 0.000 1.103 62 S HN 0.177 nan 8.310 nan 0.000 0.455 63 K N 0.522 120.939 120.400 0.029 0.000 2.459 63 K HA 0.150 4.469 4.320 -0.001 0.000 0.193 63 K C -0.053 176.566 176.600 0.032 0.000 1.030 63 K CA -0.042 56.262 56.287 0.030 0.000 1.026 63 K CB -0.384 32.130 32.500 0.023 0.000 0.809 63 K HN 0.393 nan 8.250 nan 0.000 0.504 64 L N 2.236 123.479 121.223 0.033 0.000 2.584 64 L HA 0.001 4.340 4.340 -0.001 0.000 0.272 64 L C 0.346 177.242 176.870 0.043 0.000 1.195 64 L CA 0.616 55.477 54.840 0.035 0.000 0.920 64 L CB -0.606 41.474 42.059 0.036 0.000 1.173 64 L HN 0.056 nan 8.230 nan 0.000 0.489 65 L N 3.453 124.699 121.223 0.040 0.000 2.380 65 L HA 0.432 4.772 4.340 -0.001 0.000 0.273 65 L C 1.303 178.203 176.870 0.050 0.000 1.138 65 L CA 0.095 54.962 54.840 0.044 0.000 0.832 65 L CB 0.535 42.615 42.059 0.036 0.000 1.124 65 L HN 0.885 nan 8.230 nan 0.000 0.454 66 G N 1.868 110.705 108.800 0.062 0.000 2.157 66 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.248 66 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.248 66 G C 0.384 175.329 174.900 0.074 0.000 0.979 66 G CA -0.081 45.059 45.100 0.068 0.000 0.650 66 G HN 0.978 nan 8.290 nan 0.000 0.529 67 A N 0.068 122.934 122.820 0.078 0.000 2.511 67 A HA 0.631 4.950 4.320 -0.001 0.000 0.242 67 A C 1.025 178.686 177.584 0.129 0.000 1.069 67 A CA 1.168 53.257 52.037 0.087 0.000 0.763 67 A CB 0.531 19.577 19.000 0.078 0.000 1.001 67 A HN 1.842 nan 8.150 nan 0.000 0.498 68 G N 0.385 109.264 108.800 0.131 0.000 2.453 68 G HA2 0.576 4.536 3.960 -0.001 0.000 0.323 68 G HA3 0.576 4.536 3.960 -0.001 0.000 0.323 68 G C 0.264 175.285 174.900 0.201 0.000 1.198 68 G CA 0.017 45.239 45.100 0.202 0.000 0.959 68 G HN 1.098 nan 8.290 nan 0.000 0.482 69 G N -0.676 108.325 108.800 0.335 0.000 3.374 69 G HA2 0.596 4.555 3.960 -0.001 0.000 0.200 69 G HA3 0.596 4.555 3.960 -0.001 0.000 0.200 69 G C -0.532 174.413 174.900 0.075 0.000 1.801 69 G CA -0.054 45.096 45.100 0.083 0.000 0.842 69 G HN 0.841 nan 8.290 nan 0.000 0.688 70 T N 0.825 115.348 114.554 -0.051 0.000 3.172 70 T HA 0.421 4.771 4.350 -0.001 0.000 0.320 70 T C -1.354 173.388 174.700 0.070 0.000 1.085 70 T CA -0.500 61.577 62.100 -0.038 0.000 1.052 70 T CB 2.412 71.150 68.868 -0.217 0.000 1.107 70 T HN 0.334 nan 8.240 nan 0.000 0.458 71 E N 2.213 122.489 120.200 0.126 0.000 2.216 71 E HA 0.298 4.648 4.350 -0.001 0.000 0.279 71 E C -0.429 176.114 176.600 -0.094 0.000 0.997 71 E CA -0.711 55.782 56.400 0.156 0.000 0.817 71 E CB 0.987 30.823 29.700 0.227 0.000 1.096 71 E HN 0.613 nan 8.360 nan 0.000 0.393 72 H N 2.681 121.632 119.070 -0.198 0.000 2.469 72 H HA 0.310 4.865 4.556 -0.001 0.000 0.342 72 H C -0.792 174.172 175.328 -0.607 0.000 1.115 72 H CA -0.640 55.215 56.048 -0.322 0.000 1.204 72 H CB 0.951 30.468 29.762 -0.408 0.000 1.492 72 H HN 0.331 nan 8.280 nan 0.000 0.499 73 F N 1.450 121.305 119.950 -0.158 0.000 2.427 73 F HA 0.216 4.742 4.527 -0.001 0.000 0.348 73 F C 0.380 176.208 175.800 0.046 0.000 1.125 73 F CA -0.645 57.310 58.000 -0.075 0.000 0.989 73 F CB 1.015 40.006 39.000 -0.014 0.000 1.165 73 F HN 0.502 nan 8.300 nan 0.000 0.442 74 H N 2.867 122.086 119.070 0.248 0.000 2.724 74 H HA 0.450 5.006 4.556 -0.001 0.000 0.278 74 H C -0.779 174.680 175.328 0.218 0.000 1.159 74 H CA -0.791 55.364 56.048 0.179 0.000 1.254 74 H CB 0.986 30.818 29.762 0.117 0.000 1.412 74 H HN 0.296 nan 8.280 nan 0.000 0.488 75 V N 4.188 124.295 119.914 0.321 0.000 2.370 75 V HA 0.173 4.293 4.120 -0.001 0.000 0.279 75 V C 0.296 176.503 176.094 0.189 0.000 1.029 75 V CA -0.558 61.906 62.300 0.274 0.000 0.870 75 V CB 1.489 33.428 31.823 0.192 0.000 0.984 75 V HN 0.739 nan 8.190 nan 0.000 0.451 76 T N 4.321 118.990 114.554 0.191 0.000 2.771 76 T HA 0.483 4.833 4.350 -0.001 0.000 0.281 76 T C -0.180 174.604 174.700 0.139 0.000 0.982 76 T CA -0.434 61.747 62.100 0.134 0.000 0.978 76 T CB 1.701 70.638 68.868 0.115 0.000 0.930 76 T HN 0.297 nan 8.240 nan 0.000 0.447 77 V N 4.448 124.405 119.914 0.072 0.000 2.432 77 V HA 0.241 4.360 4.120 -0.001 0.000 0.271 77 V C 1.094 177.208 176.094 0.033 0.000 1.046 77 V CA -0.246 62.070 62.300 0.027 0.000 0.945 77 V CB 1.277 33.072 31.823 -0.046 0.000 0.992 77 V HN 0.749 nan 8.190 nan 0.000 0.471 78 K N 3.159 123.575 120.400 0.028 0.000 2.358 78 K HA 0.482 4.801 4.320 -0.001 0.000 0.197 78 K C 0.146 176.765 176.600 0.031 0.000 1.025 78 K CA 0.320 56.624 56.287 0.029 0.000 1.104 78 K CB 1.096 33.612 32.500 0.027 0.000 0.855 78 K HN 0.768 nan 8.250 nan 0.000 0.531 79 A N -0.168 122.674 122.820 0.037 0.000 2.606 79 A HA 0.724 5.043 4.320 -0.001 0.000 0.293 79 A C -1.057 176.636 177.584 0.182 0.000 1.082 79 A CA -0.511 51.584 52.037 0.096 0.000 0.685 79 A CB 1.026 20.098 19.000 0.119 0.000 1.284 79 A HN 0.065 nan 8.150 nan 0.000 0.408 80 A N -0.093 122.825 122.820 0.164 0.000 2.327 80 A HA 0.821 5.140 4.320 -0.001 0.000 0.255 80 A C 1.195 178.893 177.584 0.191 0.000 1.099 80 A CA 1.001 53.132 52.037 0.157 0.000 0.801 80 A CB -0.288 18.763 19.000 0.085 0.000 1.062 80 A HN 2.965 nan 8.150 nan 0.000 0.496 81 G N -1.188 107.665 108.800 0.088 0.000 2.512 81 G HA2 0.204 4.163 3.960 -0.001 0.000 0.210 81 G HA3 0.204 4.163 3.960 -0.001 0.000 0.210 81 G C -0.277 174.500 174.900 -0.206 0.000 1.295 81 G CA -0.165 44.901 45.100 -0.058 0.000 0.934 81 G HN 1.511 nan 8.290 nan 0.000 0.554 82 T N 1.146 115.424 114.554 -0.460 0.000 2.887 82 T HA 0.766 5.116 4.350 -0.001 0.000 0.288 82 T C -0.910 173.452 174.700 -0.563 0.000 1.021 82 T CA -0.528 61.361 62.100 -0.351 0.000 1.000 82 T CB 1.478 70.253 68.868 -0.154 0.000 1.034 82 T HN 0.695 nan 8.240 nan 0.000 0.467 83 H N 0.704 119.827 119.070 0.089 0.000 3.108 83 H HA 0.492 5.047 4.556 -0.001 0.000 0.329 83 H C -0.703 174.652 175.328 0.046 0.000 0.978 83 H CA -0.702 55.387 56.048 0.069 0.000 1.413 83 H CB 1.356 31.085 29.762 -0.054 0.000 1.670 83 H HN 0.788 nan 8.280 nan 0.000 0.512 84 A N 3.799 126.752 122.820 0.223 0.000 2.350 84 A HA 0.318 4.637 4.320 -0.001 0.000 0.293 84 A C 0.367 177.981 177.584 0.050 0.000 1.231 84 A CA -0.435 51.622 52.037 0.033 0.000 0.883 84 A CB 0.120 19.202 19.000 0.136 0.000 1.133 84 A HN 0.424 nan 8.150 nan 0.000 0.533 85 V N 5.202 125.048 119.914 -0.113 0.000 2.408 85 V HA 0.123 4.242 4.120 -0.001 0.000 0.267 85 V C -0.348 175.727 176.094 -0.032 0.000 1.047 85 V CA -0.383 61.953 62.300 0.061 0.000 0.937 85 V CB 0.493 32.284 31.823 -0.053 0.000 0.999 85 V HN 0.843 nan 8.190 nan 0.000 0.472 86 N N 6.851 125.617 118.700 0.109 0.000 2.511 86 N HA 0.509 5.248 4.740 -0.001 0.000 0.249 86 N C -0.791 174.678 175.510 -0.068 0.000 0.971 86 N CA -0.294 52.767 53.050 0.018 0.000 0.938 86 N CB 1.891 40.434 38.487 0.093 0.000 1.131 86 N HN 0.461 nan 8.380 nan 0.000 0.505 87 L N 0.696 121.845 121.223 -0.123 0.000 2.334 87 L HA 0.664 5.004 4.340 -0.001 0.000 0.270 87 L C 0.387 177.431 176.870 0.291 0.000 1.018 87 L CA -0.600 54.182 54.840 -0.097 0.000 0.811 87 L CB 1.638 43.474 42.059 -0.372 0.000 1.271 87 L HN 0.216 nan 8.230 nan 0.000 0.443 88 T N -0.445 114.344 114.554 0.393 0.000 2.971 88 T HA 0.246 4.595 4.350 -0.001 0.000 0.304 88 T C -1.350 173.427 174.700 0.128 0.000 1.038 88 T CA -0.413 61.876 62.100 0.315 0.000 1.007 88 T CB 1.106 70.074 68.868 0.167 0.000 1.055 88 T HN 0.270 nan 8.240 nan 0.000 0.451 89 Y N 6.292 126.289 120.300 -0.504 0.000 2.556 89 Y HA 0.591 5.140 4.550 -0.001 0.000 0.352 89 Y C 0.025 175.830 175.900 -0.158 0.000 1.006 89 Y CA -0.887 56.683 58.100 -0.884 0.000 1.277 89 Y CB -0.175 37.418 38.460 -1.446 0.000 1.136 89 Y HN 0.697 nan 8.280 nan 0.000 0.523 90 M N 3.625 123.105 119.600 -0.201 0.000 3.213 90 M HA 0.645 5.125 4.480 -0.001 0.000 0.278 90 M C -1.698 174.185 176.300 -0.694 0.000 1.332 90 M CA -1.148 54.018 55.300 -0.224 0.000 0.810 90 M CB 2.235 34.711 32.600 -0.208 0.000 1.676 90 M HN 0.233 nan 8.290 nan 0.000 0.463 91 R N 0.818 120.655 120.500 -1.105 0.000 2.320 91 R HA 0.401 4.740 4.340 -0.001 0.000 0.319 91 R C -2.137 173.265 176.300 -1.497 0.000 0.969 91 R CA -1.723 53.433 56.100 -1.573 0.000 0.857 91 R CB 1.581 30.783 30.300 -1.830 0.000 1.160 91 R HN 0.449 nan 8.270 nan 0.000 0.491 92 P HA -0.194 nan 4.420 nan 0.000 0.215 92 P C 0.908 177.872 177.300 -0.560 0.000 1.157 92 P CA 1.378 63.975 63.100 -0.838 0.000 0.868 92 P CB -0.094 31.185 31.700 -0.702 0.000 0.788 93 W N -0.256 120.908 121.300 -0.228 0.000 2.468 93 W HA -0.003 4.657 4.660 -0.000 0.000 0.262 93 W C 1.262 177.693 176.519 -0.146 0.000 1.241 93 W CA 1.460 58.710 57.345 -0.159 0.000 1.232 93 W CB -2.226 27.153 29.460 -0.135 0.000 1.124 93 W HN -0.160 nan 8.180 nan 0.000 0.597 94 T N -0.291 113.821 114.554 -0.736 0.000 3.034 94 T HA 0.409 4.759 4.350 -0.001 0.000 0.248 94 T C 1.026 175.536 174.700 -0.317 0.000 1.040 94 T CA 1.102 62.952 62.100 -0.416 0.000 1.107 94 T CB -0.363 68.220 68.868 -0.476 0.000 0.932 94 T HN 0.527 nan 8.240 nan 0.000 0.474 95 G N 2.695 111.251 108.800 -0.407 0.000 2.746 95 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.685 95 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.685 95 G C -2.872 171.908 174.900 -0.201 0.000 1.350 95 G CA -0.797 44.149 45.100 -0.257 0.000 0.837 95 G HN 0.231 nan 8.290 nan 0.000 0.564 96 P HA 0.576 nan 4.420 nan 0.000 0.286 96 P C 0.327 177.614 177.300 -0.021 0.000 1.293 96 P CA 0.590 63.656 63.100 -0.057 0.000 0.770 96 P CB 1.340 33.033 31.700 -0.011 0.000 1.206 97 S N -3.103 112.609 115.700 0.020 0.000 2.800 97 S HA 0.150 4.619 4.470 -0.001 0.000 0.293 97 S C 1.001 175.668 174.600 0.112 0.000 1.209 97 S CA -0.541 57.693 58.200 0.056 0.000 0.884 97 S CB 0.513 63.744 63.200 0.052 0.000 1.244 97 S HN 0.646 nan 8.310 nan 0.000 0.540 98 H N -0.035 119.044 119.070 0.014 0.000 2.462 98 H HA 0.022 4.577 4.556 -0.001 0.000 0.292 98 H C 0.349 175.691 175.328 0.022 0.000 1.049 98 H CA 1.420 57.479 56.048 0.019 0.000 1.334 98 H CB 0.026 29.797 29.762 0.015 0.000 1.404 98 H HN 0.559 nan 8.280 nan 0.000 0.544 99 D N 0.486 120.879 120.400 -0.011 0.000 2.333 99 D HA -0.005 4.635 4.640 -0.001 0.000 0.208 99 D C 0.332 176.604 176.300 -0.046 0.000 0.984 99 D CA 0.177 54.128 54.000 -0.080 0.000 0.873 99 D CB 0.231 41.014 40.800 -0.028 0.000 0.935 99 D HN 0.183 nan 8.370 nan 0.000 0.521 100 S N 1.429 117.128 115.700 -0.001 0.000 2.546 100 S HA -0.048 4.422 4.470 -0.001 0.000 0.290 100 S C 0.474 175.088 174.600 0.023 0.000 1.290 100 S CA -0.239 57.972 58.200 0.018 0.000 1.069 100 S CB 1.379 64.601 63.200 0.037 0.000 0.846 100 S HN 0.165 nan 8.310 nan 0.000 0.495 101 E N 2.067 122.286 120.200 0.032 0.000 2.415 101 E HA 0.074 4.423 4.350 -0.001 0.000 0.263 101 E C -0.135 176.564 176.600 0.166 0.000 0.995 101 E CA 0.121 56.571 56.400 0.084 0.000 0.915 101 E CB 0.475 30.217 29.700 0.070 0.000 0.951 101 E HN 0.449 nan 8.360 nan 0.000 0.449 102 R N 3.317 123.966 120.500 0.249 0.000 2.740 102 R HA 0.500 4.839 4.340 -0.001 0.000 0.282 102 R C -1.470 175.086 176.300 0.427 0.000 0.969 102 R CA -0.574 55.710 56.100 0.306 0.000 0.918 102 R CB 1.253 31.647 30.300 0.157 0.000 1.175 102 R HN 0.478 nan 8.270 nan 0.000 0.464 103 F N 0.922 121.004 119.950 0.220 0.000 2.591 103 F HA 0.559 5.085 4.527 -0.001 0.000 0.309 103 F C -1.263 174.455 175.800 -0.136 0.000 1.098 103 F CA -0.129 57.847 58.000 -0.040 0.000 0.937 103 F CB 2.442 41.258 39.000 -0.307 0.000 1.250 103 F HN 0.423 nan 8.300 nan 0.000 0.447 104 T N 4.038 118.103 114.554 -0.816 0.000 2.883 104 T HA 0.801 5.150 4.350 -0.001 0.000 0.301 104 T C -1.591 172.453 174.700 -1.094 0.000 1.158 104 T CA -0.790 60.873 62.100 -0.729 0.000 1.007 104 T CB 2.063 70.591 68.868 -0.566 0.000 1.186 104 T HN 0.500 nan 8.240 nan 0.000 0.499 105 V N 1.099 120.539 119.914 -0.788 0.000 3.147 105 V HA 0.435 4.555 4.120 -0.001 0.000 0.299 105 V C -1.969 173.755 176.094 -0.615 0.000 1.302 105 V CA -1.013 60.921 62.300 -0.610 0.000 1.015 105 V CB 2.370 34.021 31.823 -0.286 0.000 1.086 105 V HN 0.902 nan 8.190 nan 0.000 0.437 106 Y N 3.923 124.148 120.300 -0.125 0.000 2.356 106 Y HA 0.620 5.169 4.550 -0.001 0.000 0.334 106 Y C 0.084 175.931 175.900 -0.089 0.000 0.958 106 Y CA -0.629 57.414 58.100 -0.095 0.000 1.196 106 Y CB 1.339 39.748 38.460 -0.085 0.000 1.137 106 Y HN 0.336 nan 8.280 nan 0.000 0.485 107 L N 4.757 126.010 121.223 0.049 0.000 2.276 107 L HA 0.471 4.811 4.340 -0.001 0.000 0.286 107 L C 0.002 176.928 176.870 0.094 0.000 1.061 107 L CA -0.621 54.228 54.840 0.015 0.000 0.807 107 L CB 1.170 43.179 42.059 -0.083 0.000 1.177 107 L HN 0.485 nan 8.230 nan 0.000 0.429 108 K N 2.869 123.293 120.400 0.039 0.000 2.323 108 K HA 0.677 4.996 4.320 -0.001 0.000 0.259 108 K C -0.993 175.632 176.600 0.041 0.000 0.947 108 K CA -0.503 55.804 56.287 0.033 0.000 0.819 108 K CB 2.106 34.601 32.500 -0.008 0.000 1.109 108 K HN 0.699 nan 8.250 nan 0.000 0.429 109 A N 4.297 127.165 122.820 0.080 0.000 2.290 109 A HA 0.478 4.797 4.320 -0.001 0.000 0.310 109 A C -0.512 177.098 177.584 0.044 0.000 1.202 109 A CA -0.305 51.779 52.037 0.078 0.000 0.837 109 A CB -0.097 18.986 19.000 0.139 0.000 1.139 109 A HN 1.100 nan 8.150 nan 0.000 0.509 110 N N 0.000 118.719 118.700 0.032 0.000 1.763 110 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 110 N CA 0.000 53.065 53.050 0.024 0.000 0.885 110 N CB 0.000 38.505 38.487 0.030 0.000 1.341 110 N HN 0.000 nan 8.380 nan 0.000 0.667