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 1m05_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 0.000 176.133 176.117 0.026 0.000 1.063 1 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 1 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 2 Q N 3.410 123.264 119.800 0.090 0.000 2.259 2 Q HA 0.619 4.960 4.340 0.001 0.000 0.249 2 Q C -0.967 175.145 176.000 0.187 0.000 0.914 2 Q CA -0.359 55.555 55.803 0.185 0.000 0.904 2 Q CB 1.882 30.727 28.738 0.177 0.000 1.213 2 Q HN 0.323 nan 8.270 nan 0.000 0.428 3 R N 0.800 121.460 120.500 0.266 0.000 2.513 3 R HA 0.318 4.659 4.340 0.001 0.000 0.301 3 R C -0.543 175.874 176.300 0.194 0.000 0.968 3 R CA -0.538 55.683 56.100 0.202 0.000 0.872 3 R CB 1.951 32.364 30.300 0.190 0.000 1.177 3 R HN 0.447 nan 8.270 nan 0.000 0.444 4 T N 4.074 118.708 114.554 0.134 0.000 2.919 4 T HA 0.231 4.582 4.350 0.001 0.000 0.302 4 T C -1.993 172.729 174.700 0.037 0.000 1.031 4 T CA -1.432 60.715 62.100 0.080 0.000 1.127 4 T CB 0.596 69.514 68.868 0.083 0.000 0.952 4 T HN 0.351 nan 8.240 nan 0.000 0.540 5 P HA 0.286 nan 4.420 nan 0.000 0.274 5 P C -0.962 176.357 177.300 0.033 0.000 1.231 5 P CA -0.461 62.652 63.100 0.022 0.000 0.790 5 P CB 0.796 32.402 31.700 -0.156 0.000 0.951 6 K N 1.882 122.317 120.400 0.059 0.000 2.110 6 K HA 0.635 4.956 4.320 0.001 0.000 0.263 6 K C -0.143 176.480 176.600 0.037 0.000 0.975 6 K CA -0.688 55.627 56.287 0.047 0.000 0.895 6 K CB 1.061 33.590 32.500 0.050 0.000 1.060 6 K HN 0.431 nan 8.250 nan 0.000 0.448 7 I N 2.002 122.609 120.570 0.061 0.000 2.533 7 I HA 0.219 4.389 4.170 0.001 0.000 0.290 7 I C -0.823 175.388 176.117 0.156 0.000 1.056 7 I CA -0.724 60.626 61.300 0.083 0.000 1.057 7 I CB 2.062 40.093 38.000 0.051 0.000 1.240 7 I HN 0.398 nan 8.210 nan 0.000 0.423 8 Q N 5.226 125.177 119.800 0.252 0.000 2.304 8 Q HA 0.593 4.934 4.340 0.001 0.000 0.270 8 Q C -1.420 174.839 176.000 0.431 0.000 1.035 8 Q CA -0.775 55.251 55.803 0.372 0.000 0.781 8 Q CB 3.603 32.617 28.738 0.459 0.000 1.261 8 Q HN 0.405 nan 8.270 nan 0.000 0.444 9 V N 3.929 124.077 119.914 0.390 0.000 2.417 9 V HA 0.635 4.755 4.120 0.001 0.000 0.291 9 V C -0.953 175.417 176.094 0.459 0.000 1.024 9 V CA -0.619 61.830 62.300 0.249 0.000 0.861 9 V CB 0.375 32.335 31.823 0.228 0.000 0.985 9 V HN 0.755 nan 8.190 nan 0.000 0.436 10 Y N 1.512 121.891 120.300 0.133 0.000 2.779 10 Y HA 0.756 5.307 4.550 0.001 0.000 0.340 10 Y C -0.335 175.547 175.900 -0.030 0.000 1.252 10 Y CA -1.264 56.962 58.100 0.210 0.000 1.072 10 Y CB 0.875 39.457 38.460 0.204 0.000 1.343 10 Y HN 0.544 nan 8.280 nan 0.000 0.450 11 S N 0.476 116.334 115.700 0.262 0.000 2.651 11 S HA 0.467 4.938 4.470 0.001 0.000 0.291 11 S C 0.704 175.430 174.600 0.210 0.000 1.141 11 S CA -0.578 57.703 58.200 0.135 0.000 1.027 11 S CB 2.247 65.629 63.200 0.304 0.000 1.043 11 S HN 1.003 nan 8.310 nan 0.000 0.530 12 R N 0.470 121.016 120.500 0.078 0.000 2.075 12 R HA -0.041 4.299 4.340 0.001 0.000 0.232 12 R C 0.007 176.145 176.300 -0.270 0.000 1.126 12 R CA 1.200 57.219 56.100 -0.135 0.000 0.963 12 R CB -0.115 30.000 30.300 -0.309 0.000 0.858 12 R HN 0.770 nan 8.270 nan 0.000 0.435 13 H N -0.690 118.487 119.070 0.178 0.000 2.679 13 H HA 0.334 4.891 4.556 0.001 0.000 0.367 13 H C -2.408 173.015 175.328 0.159 0.000 1.162 13 H CA -2.930 53.200 56.048 0.136 0.000 1.181 13 H CB 1.304 31.129 29.762 0.105 0.000 1.693 13 H HN -0.028 nan 8.280 nan 0.000 0.538 14 P HA -0.031 nan 4.420 nan 0.000 0.258 14 P C -0.462 176.966 177.300 0.213 0.000 1.172 14 P CA 0.216 63.441 63.100 0.208 0.000 0.762 14 P CB 0.169 31.954 31.700 0.142 0.000 0.764 15 A N 3.714 126.698 122.820 0.273 0.000 2.522 15 A HA 0.105 4.426 4.320 0.001 0.000 0.256 15 A C 0.401 178.078 177.584 0.155 0.000 1.086 15 A CA 0.313 52.516 52.037 0.277 0.000 0.763 15 A CB -0.424 18.904 19.000 0.548 0.000 1.024 15 A HN 0.581 nan 8.150 nan 0.000 0.502 16 E N 3.382 123.634 120.200 0.086 0.000 2.241 16 E HA 0.160 4.511 4.350 0.001 0.000 0.263 16 E C -0.922 175.686 176.600 0.014 0.000 0.882 16 E CA -0.861 55.567 56.400 0.046 0.000 0.769 16 E CB 0.652 30.369 29.700 0.029 0.000 1.185 16 E HN 0.732 nan 8.360 nan 0.000 0.415 17 N N 2.885 121.602 118.700 0.028 0.000 2.374 17 N HA 0.022 4.763 4.740 0.001 0.000 0.269 17 N C 0.797 176.302 175.510 -0.008 0.000 1.310 17 N CA 1.613 54.673 53.050 0.017 0.000 0.877 17 N CB 1.010 39.517 38.487 0.033 0.000 1.096 17 N HN 0.927 nan 8.380 nan 0.000 0.484 18 G N 1.454 110.234 108.800 -0.034 0.000 2.238 18 G HA2 -0.229 3.731 3.960 0.001 0.000 0.217 18 G HA3 -0.229 3.731 3.960 0.001 0.000 0.217 18 G C -0.102 174.763 174.900 -0.059 0.000 0.996 18 G CA -0.288 44.789 45.100 -0.037 0.000 0.632 18 G HN 0.439 nan 8.290 nan 0.000 0.503 19 K N 1.628 121.985 120.400 -0.072 0.000 2.227 19 K HA 0.573 4.894 4.320 0.001 0.000 0.280 19 K C 0.412 176.932 176.600 -0.133 0.000 1.041 19 K CA -0.207 56.035 56.287 -0.076 0.000 0.905 19 K CB 1.572 34.044 32.500 -0.046 0.000 1.068 19 K HN 0.230 nan 8.250 nan 0.000 0.470 20 S N 2.920 118.551 115.700 -0.116 0.000 2.558 20 S HA 0.034 4.505 4.470 0.001 0.000 0.288 20 S C 0.185 174.702 174.600 -0.140 0.000 1.318 20 S CA 0.125 58.230 58.200 -0.158 0.000 1.056 20 S CB 0.096 63.231 63.200 -0.108 0.000 0.853 20 S HN 0.635 nan 8.310 nan 0.000 0.505 21 N N 1.606 120.167 118.700 -0.232 0.000 3.506 21 N HA 0.533 5.274 4.740 0.001 0.000 0.331 21 N C -2.043 173.453 175.510 -0.023 0.000 1.631 21 N CA -0.552 52.476 53.050 -0.037 0.000 0.786 21 N CB 0.795 39.207 38.487 -0.125 0.000 2.023 21 N HN 0.541 nan 8.380 nan 0.000 0.621 22 F N 1.017 121.129 119.950 0.270 0.000 2.562 22 F HA 0.449 4.976 4.527 0.001 0.000 0.319 22 F C -0.398 175.367 175.800 -0.059 0.000 1.154 22 F CA -0.679 57.408 58.000 0.146 0.000 0.931 22 F CB 1.538 40.541 39.000 0.005 0.000 1.198 22 F HN 0.201 nan 8.300 nan 0.000 0.444 23 L N 5.680 126.691 121.223 -0.353 0.000 2.265 23 L HA 0.516 4.856 4.340 0.001 0.000 0.288 23 L C -0.774 175.845 176.870 -0.418 0.000 1.058 23 L CA -0.050 54.258 54.840 -0.886 0.000 0.809 23 L CB 0.211 41.282 42.059 -1.647 0.000 1.179 23 L HN 0.453 nan 8.230 nan 0.000 0.429 24 N N 3.625 122.027 118.700 -0.497 0.000 2.384 24 N HA 0.459 5.200 4.740 0.001 0.000 0.301 24 N C -1.468 173.775 175.510 -0.445 0.000 1.133 24 N CA -0.366 52.424 53.050 -0.433 0.000 0.853 24 N CB 1.987 40.041 38.487 -0.722 0.000 1.241 24 N HN 0.618 nan 8.380 nan 0.000 0.502 25 c N 2.966 121.490 118.600 -0.126 0.000 2.478 25 c HA 0.370 4.941 4.570 0.001 0.000 0.334 25 c C -1.147 173.083 174.090 0.233 0.000 1.106 25 c CA -0.765 55.576 56.329 0.019 0.000 1.363 25 c CB -1.241 41.291 42.510 0.036 0.000 1.941 25 c HN 0.677 nan 8.230 nan 0.000 0.436 26 Y N 5.926 126.324 120.300 0.164 0.000 2.367 26 Y HA 0.639 5.190 4.550 0.001 0.000 0.342 26 Y C -0.498 175.556 175.900 0.256 0.000 0.979 26 Y CA -0.420 57.842 58.100 0.270 0.000 1.161 26 Y CB 1.041 39.721 38.460 0.367 0.000 1.155 26 Y HN 0.521 nan 8.280 nan 0.000 0.503 27 V N 6.848 126.769 119.914 0.013 0.000 2.384 27 V HA 0.644 4.765 4.120 0.001 0.000 0.287 27 V C -0.413 175.697 176.094 0.028 0.000 1.020 27 V CA -0.276 62.027 62.300 0.004 0.000 0.850 27 V CB 0.866 32.715 31.823 0.043 0.000 0.987 27 V HN 0.865 nan 8.190 nan 0.000 0.436 28 S N 2.287 117.969 115.700 -0.031 0.000 2.705 28 S HA 0.832 5.302 4.470 0.001 0.000 0.280 28 S C 0.672 175.347 174.600 0.125 0.000 1.174 28 S CA -0.043 58.156 58.200 -0.002 0.000 0.823 28 S CB 1.577 64.553 63.200 -0.372 0.000 1.162 28 S HN 2.144 nan 8.310 nan 0.000 0.487 29 G N 0.196 109.020 108.800 0.040 0.000 2.166 29 G HA2 -0.211 3.750 3.960 0.001 0.000 0.260 29 G HA3 -0.211 3.750 3.960 0.001 0.000 0.260 29 G C -0.174 174.799 174.900 0.122 0.000 0.986 29 G CA 0.762 45.903 45.100 0.067 0.000 0.683 29 G HN 1.589 nan 8.290 nan 0.000 0.527 30 F N -0.697 119.291 119.950 0.063 0.000 2.432 30 F HA 0.898 5.425 4.527 0.001 0.000 0.329 30 F C 0.082 176.031 175.800 0.248 0.000 1.076 30 F CA -1.848 56.152 58.000 0.001 0.000 1.018 30 F CB 1.412 40.199 39.000 -0.356 0.000 1.201 30 F HN 0.163 nan 8.300 nan 0.000 0.489 31 H N 1.872 121.180 119.070 0.397 0.000 3.129 31 H HA 0.316 4.873 4.556 0.001 0.000 0.342 31 H C -3.001 172.594 175.328 0.445 0.000 1.092 31 H CA -1.518 54.790 56.048 0.433 0.000 1.310 31 H CB 3.055 32.973 29.762 0.260 0.000 1.932 31 H HN 0.500 nan 8.280 nan 0.000 0.507 32 P HA 0.009 nan 4.420 nan 0.000 0.286 32 P C 0.755 178.097 177.300 0.070 0.000 1.293 32 P CA -0.030 63.133 63.100 0.104 0.000 0.770 32 P CB 0.907 32.654 31.700 0.078 0.000 1.206 33 S N -2.151 113.281 115.700 -0.448 0.000 2.428 33 S HA -0.064 4.407 4.470 0.001 0.000 0.230 33 S C 0.554 175.120 174.600 -0.056 0.000 1.014 33 S CA 0.445 58.287 58.200 -0.597 0.000 0.957 33 S CB -1.010 61.357 63.200 -1.389 0.000 0.784 33 S HN 0.330 nan 8.310 nan 0.000 0.499 34 D N 1.504 121.862 120.400 -0.071 0.000 2.493 34 D HA 0.501 5.142 4.640 0.001 0.000 0.240 34 D C -0.334 175.952 176.300 -0.024 0.000 1.142 34 D CA 0.619 54.584 54.000 -0.059 0.000 0.872 34 D CB 0.635 41.376 40.800 -0.097 0.000 1.173 34 D HN 0.461 nan 8.370 nan 0.000 0.467 35 I N 0.521 121.044 120.570 -0.077 0.000 2.961 35 I HA 0.188 4.358 4.170 0.001 0.000 0.303 35 I C -1.674 174.344 176.117 -0.165 0.000 1.505 35 I CA -0.591 60.615 61.300 -0.156 0.000 0.964 35 I CB 2.075 39.832 38.000 -0.404 0.000 1.348 35 I HN 0.200 nan 8.210 nan 0.000 0.508 36 E N 4.439 124.518 120.200 -0.202 0.000 2.272 36 E HA 0.713 5.063 4.350 0.001 0.000 0.269 36 E C -2.091 174.321 176.600 -0.314 0.000 0.877 36 E CA -0.596 55.678 56.400 -0.210 0.000 0.755 36 E CB 2.414 32.026 29.700 -0.146 0.000 1.192 36 E HN 0.382 nan 8.360 nan 0.000 0.422 37 V N 3.554 123.185 119.914 -0.473 0.000 2.841 37 V HA 0.485 4.606 4.120 0.001 0.000 0.310 37 V C -0.990 174.803 176.094 -0.502 0.000 1.090 37 V CA -0.882 61.037 62.300 -0.636 0.000 0.930 37 V CB 2.214 33.290 31.823 -1.245 0.000 1.014 37 V HN 0.711 nan 8.190 nan 0.000 0.425 38 D N 3.402 123.620 120.400 -0.302 0.000 2.896 38 D HA 0.498 5.138 4.640 0.001 0.000 0.241 38 D C -1.023 175.220 176.300 -0.096 0.000 1.188 38 D CA -0.329 53.581 54.000 -0.151 0.000 0.879 38 D CB 2.929 43.671 40.800 -0.096 0.000 1.553 38 D HN 0.300 nan 8.370 nan 0.000 0.515 39 L N 2.177 123.376 121.223 -0.039 0.000 2.292 39 L HA 0.484 4.824 4.340 0.001 0.000 0.284 39 L C -0.152 176.723 176.870 0.008 0.000 1.065 39 L CA -0.578 54.251 54.840 -0.018 0.000 0.806 39 L CB 0.923 42.970 42.059 -0.020 0.000 1.175 39 L HN 0.144 nan 8.230 nan 0.000 0.431 40 L N 3.752 124.994 121.223 0.030 0.000 2.342 40 L HA 0.568 4.909 4.340 0.001 0.000 0.271 40 L C -0.319 176.571 176.870 0.033 0.000 1.008 40 L CA -0.692 54.162 54.840 0.024 0.000 0.818 40 L CB 2.056 44.119 42.059 0.007 0.000 1.296 40 L HN 0.508 nan 8.230 nan 0.000 0.427 41 K N 2.851 123.219 120.400 -0.054 0.000 2.535 41 K HA 0.284 4.604 4.320 0.001 0.000 0.253 41 K C -0.485 175.990 176.600 -0.208 0.000 0.953 41 K CA -0.452 55.674 56.287 -0.269 0.000 0.863 41 K CB 0.676 33.054 32.500 -0.203 0.000 1.111 41 K HN 0.663 nan 8.250 nan 0.000 0.431 42 N N 3.086 121.650 118.700 -0.226 0.000 2.735 42 N HA -0.207 4.534 4.740 0.001 0.000 0.248 42 N C 0.465 175.936 175.510 -0.065 0.000 1.083 42 N CA 1.502 54.479 53.050 -0.121 0.000 0.703 42 N CB -1.115 37.305 38.487 -0.112 0.000 1.005 42 N HN 1.122 nan 8.380 nan 0.000 0.550 43 G N -0.491 108.279 108.800 -0.050 0.000 2.179 43 G HA2 -0.333 3.628 3.960 0.001 0.000 0.260 43 G HA3 -0.333 3.628 3.960 0.001 0.000 0.260 43 G C -0.204 174.681 174.900 -0.026 0.000 0.977 43 G CA 0.707 45.791 45.100 -0.027 0.000 0.641 43 G HN 0.638 nan 8.290 nan 0.000 0.533 44 E N 0.100 120.280 120.200 -0.033 0.000 2.183 44 E HA 0.545 4.896 4.350 0.001 0.000 0.271 44 E C 0.621 177.211 176.600 -0.017 0.000 0.919 44 E CA -1.110 55.276 56.400 -0.024 0.000 0.781 44 E CB 0.845 30.531 29.700 -0.024 0.000 1.140 44 E HN 0.357 nan 8.360 nan 0.000 0.402 45 R N 4.260 124.753 120.500 -0.011 0.000 2.570 45 R HA 0.099 4.439 4.340 0.001 0.000 0.277 45 R C -0.521 175.782 176.300 0.005 0.000 1.039 45 R CA 0.074 56.170 56.100 -0.006 0.000 1.065 45 R CB 0.345 30.639 30.300 -0.010 0.000 0.964 45 R HN 0.501 nan 8.270 nan 0.000 0.428 46 I N 3.936 124.515 120.570 0.014 0.000 2.331 46 I HA 0.050 4.221 4.170 0.001 0.000 0.292 46 I C 0.980 177.109 176.117 0.020 0.000 0.998 46 I CA -0.213 61.102 61.300 0.025 0.000 1.267 46 I CB 1.766 39.789 38.000 0.039 0.000 1.386 46 I HN 0.782 nan 8.210 nan 0.000 0.476 47 E N 4.370 124.581 120.200 0.018 0.000 2.076 47 E HA -0.078 4.272 4.350 0.001 0.000 0.190 47 E C 0.610 177.217 176.600 0.011 0.000 0.979 47 E CA 1.354 57.763 56.400 0.015 0.000 0.807 47 E CB 0.199 29.906 29.700 0.012 0.000 0.761 47 E HN 0.212 nan 8.360 nan 0.000 0.454 48 K N 0.421 120.825 120.400 0.007 0.000 2.449 48 K HA 0.207 4.528 4.320 0.001 0.000 0.237 48 K C -1.321 175.263 176.600 -0.026 0.000 1.265 48 K CA -0.076 56.207 56.287 -0.007 0.000 1.193 48 K CB 0.264 32.763 32.500 -0.001 0.000 1.515 48 K HN -0.082 nan 8.250 nan 0.000 0.259 49 V N 1.661 121.557 119.914 -0.029 0.000 2.495 49 V HA 0.316 4.436 4.120 0.001 0.000 0.298 49 V C 0.241 176.244 176.094 -0.152 0.000 1.031 49 V CA -0.913 61.349 62.300 -0.062 0.000 0.871 49 V CB 1.782 33.632 31.823 0.045 0.000 0.988 49 V HN 0.432 nan 8.190 nan 0.000 0.432 50 E N 2.936 122.875 120.200 -0.435 0.000 2.259 50 E HA 0.749 5.100 4.350 0.001 0.000 0.257 50 E C -1.268 174.836 176.600 -0.828 0.000 0.998 50 E CA -0.690 55.306 56.400 -0.674 0.000 0.866 50 E CB 2.516 31.692 29.700 -0.873 0.000 1.220 50 E HN 1.010 nan 8.360 nan 0.000 0.415 51 H N -3.045 115.626 119.070 -0.665 0.000 3.037 51 H HA 0.290 4.847 4.556 0.001 0.000 0.336 51 H C -0.825 174.407 175.328 -0.159 0.000 1.323 51 H CA -0.882 54.821 56.048 -0.575 0.000 1.159 51 H CB 0.347 29.259 29.762 -1.417 0.000 1.882 51 H HN 0.441 nan 8.280 nan 0.000 0.535 52 S N 0.503 116.287 115.700 0.139 0.000 2.617 52 S HA 0.231 4.702 4.470 0.001 0.000 0.259 52 S C -0.362 174.342 174.600 0.173 0.000 1.301 52 S CA -0.647 57.644 58.200 0.153 0.000 0.984 52 S CB 0.558 63.890 63.200 0.219 0.000 0.954 52 S HN 0.659 nan 8.310 nan 0.000 0.572 53 D N 0.460 120.929 120.400 0.115 0.000 2.193 53 D HA 0.266 4.907 4.640 0.001 0.000 0.249 53 D C -0.056 176.294 176.300 0.083 0.000 1.034 53 D CA -0.558 53.508 54.000 0.111 0.000 0.902 53 D CB 1.040 41.877 40.800 0.062 0.000 1.182 53 D HN 0.459 nan 8.370 nan 0.000 0.436 54 L N 1.942 123.220 121.223 0.092 0.000 2.667 54 L HA -0.061 4.280 4.340 0.001 0.000 0.278 54 L C -0.388 176.510 176.870 0.046 0.000 1.217 54 L CA 1.116 56.003 54.840 0.078 0.000 0.935 54 L CB -0.444 41.662 42.059 0.079 0.000 1.193 54 L HN 0.262 nan 8.230 nan 0.000 0.493 55 S N 4.185 119.815 115.700 -0.117 0.000 2.685 55 S HA 0.826 5.297 4.470 0.001 0.000 0.282 55 S C -0.956 173.440 174.600 -0.341 0.000 1.159 55 S CA -0.432 57.612 58.200 -0.261 0.000 0.833 55 S CB 1.720 64.629 63.200 -0.485 0.000 1.151 55 S HN 0.533 nan 8.310 nan 0.000 0.485 56 F N -1.093 118.653 119.950 -0.340 0.000 2.643 56 F HA 0.885 5.412 4.527 0.001 0.000 0.314 56 F C -0.266 175.567 175.800 0.054 0.000 1.096 56 F CA -0.913 56.923 58.000 -0.273 0.000 0.953 56 F CB 0.700 39.338 39.000 -0.603 0.000 1.345 56 F HN 0.428 nan 8.300 nan 0.000 0.468 57 S N 0.391 116.266 115.700 0.292 0.000 2.707 57 S HA 0.305 4.775 4.470 0.001 0.000 0.276 57 S C 0.808 175.399 174.600 -0.014 0.000 1.179 57 S CA -0.887 57.386 58.200 0.121 0.000 0.992 57 S CB 1.319 64.575 63.200 0.093 0.000 1.030 57 S HN 0.709 nan 8.310 nan 0.000 0.554 58 K N 0.912 121.229 120.400 -0.138 0.000 2.280 58 K HA -0.117 4.204 4.320 0.001 0.000 0.202 58 K C 0.764 177.107 176.600 -0.428 0.000 1.047 58 K CA 1.329 57.439 56.287 -0.294 0.000 0.942 58 K CB -0.154 32.216 32.500 -0.216 0.000 0.739 58 K HN 0.589 nan 8.250 nan 0.000 0.457 59 D N -1.618 118.645 120.400 -0.228 0.000 2.325 59 D HA -0.101 4.539 4.640 0.001 0.000 0.225 59 D C -0.114 176.180 176.300 -0.009 0.000 1.096 59 D CA -0.172 53.735 54.000 -0.156 0.000 0.844 59 D CB -0.404 40.385 40.800 -0.019 0.000 0.925 59 D HN 0.354 nan 8.370 nan 0.000 0.513 60 W N 0.082 121.410 121.300 0.046 0.000 1.446 60 W HA -0.303 4.357 4.660 0.001 0.000 0.238 60 W C 0.561 176.932 176.519 -0.246 0.000 0.976 60 W CA 0.568 57.852 57.345 -0.100 0.000 0.404 60 W CB -2.212 27.140 29.460 -0.179 0.000 1.980 60 W HN 0.197 nan 8.180 nan 0.000 1.274 61 S N 1.109 116.853 115.700 0.074 0.000 2.576 61 S HA 0.525 4.996 4.470 0.001 0.000 0.276 61 S C -0.179 174.273 174.600 -0.247 0.000 1.339 61 S CA -0.562 57.618 58.200 -0.034 0.000 1.039 61 S CB 0.662 63.890 63.200 0.047 0.000 0.902 61 S HN 0.078 nan 8.310 nan 0.000 0.516 62 F N 1.734 121.465 119.950 -0.364 0.000 2.380 62 F HA 0.565 5.093 4.527 0.001 0.000 0.325 62 F C 0.287 175.633 175.800 -0.756 0.000 1.136 62 F CA -0.457 57.167 58.000 -0.627 0.000 1.171 62 F CB 0.706 39.135 39.000 -0.952 0.000 1.230 62 F HN 0.785 nan 8.300 nan 0.000 0.554 63 Y N -0.594 119.610 120.300 -0.161 0.000 2.581 63 Y HA 0.820 5.370 4.550 0.001 0.000 0.337 63 Y C -2.158 173.908 175.900 0.277 0.000 1.108 63 Y CA -1.913 56.210 58.100 0.039 0.000 1.033 63 Y CB 1.101 39.576 38.460 0.024 0.000 1.318 63 Y HN 0.478 nan 8.280 nan 0.000 0.459 64 L N 3.175 124.731 121.223 0.556 0.000 2.466 64 L HA 0.572 4.912 4.340 0.001 0.000 0.258 64 L C -1.767 175.458 176.870 0.590 0.000 0.973 64 L CA -1.117 54.031 54.840 0.513 0.000 0.826 64 L CB 2.631 45.002 42.059 0.519 0.000 1.372 64 L HN 0.738 nan 8.230 nan 0.000 0.409 65 L N 1.930 123.465 121.223 0.520 0.000 2.319 65 L HA 0.542 4.882 4.340 0.001 0.000 0.281 65 L C -1.488 175.634 176.870 0.421 0.000 1.005 65 L CA 0.009 55.154 54.840 0.508 0.000 0.828 65 L CB 0.993 43.291 42.059 0.398 0.000 1.227 65 L HN 0.263 nan 8.230 nan 0.000 0.415 66 Y N 5.455 125.926 120.300 0.285 0.000 2.360 66 Y HA 0.623 5.174 4.550 0.001 0.000 0.337 66 Y C -0.466 175.546 175.900 0.186 0.000 1.039 66 Y CA -0.164 58.045 58.100 0.182 0.000 1.109 66 Y CB 1.363 39.861 38.460 0.065 0.000 1.201 66 Y HN 0.610 nan 8.280 nan 0.000 0.458 67 Y N -0.849 119.505 120.300 0.090 0.000 2.689 67 Y HA 0.845 5.395 4.550 0.001 0.000 0.333 67 Y C -0.857 175.077 175.900 0.056 0.000 1.190 67 Y CA -1.517 56.602 58.100 0.032 0.000 1.063 67 Y CB 1.798 40.279 38.460 0.034 0.000 1.294 67 Y HN 0.484 nan 8.280 nan 0.000 0.466 68 T N 0.169 114.830 114.554 0.179 0.000 2.957 68 T HA 0.243 4.593 4.350 0.001 0.000 0.336 68 T C -1.884 172.815 174.700 -0.002 0.000 1.462 68 T CA -0.707 61.425 62.100 0.053 0.000 1.073 68 T CB 1.515 70.345 68.868 -0.063 0.000 1.319 68 T HN 0.801 nan 8.240 nan 0.000 0.485 69 E N 2.261 122.388 120.200 -0.122 0.000 2.338 69 E HA 0.549 4.899 4.350 0.001 0.000 0.272 69 E C -0.802 175.773 176.600 -0.041 0.000 1.029 69 E CA -0.221 55.953 56.400 -0.378 0.000 0.872 69 E CB 0.665 30.102 29.700 -0.440 0.000 1.015 69 E HN 0.440 nan 8.360 nan 0.000 0.417 70 F N -0.894 118.847 119.950 -0.350 0.000 2.713 70 F HA 0.445 4.972 4.527 0.001 0.000 0.311 70 F C -1.280 174.409 175.800 -0.185 0.000 1.141 70 F CA -1.268 56.593 58.000 -0.232 0.000 0.939 70 F CB 1.167 39.975 39.000 -0.320 0.000 1.325 70 F HN 0.038 nan 8.300 nan 0.000 0.453 71 T N 3.175 117.513 114.554 -0.360 0.000 2.912 71 T HA 0.495 4.845 4.350 0.001 0.000 0.326 71 T C -2.868 171.618 174.700 -0.357 0.000 1.080 71 T CA -1.128 60.728 62.100 -0.407 0.000 1.000 71 T CB 1.135 69.909 68.868 -0.156 0.000 1.008 71 T HN 0.352 nan 8.240 nan 0.000 0.473 72 P HA 0.207 nan 4.420 nan 0.000 0.265 72 P C -0.016 177.316 177.300 0.054 0.000 1.193 72 P CA -0.058 62.970 63.100 -0.121 0.000 0.765 72 P CB 0.436 32.102 31.700 -0.056 0.000 0.823 73 T N -1.773 112.890 114.554 0.182 0.000 2.907 73 T HA 0.278 4.629 4.350 0.001 0.000 0.290 73 T C 0.795 175.581 174.700 0.144 0.000 1.066 73 T CA -0.699 61.477 62.100 0.127 0.000 1.012 73 T CB 1.660 70.596 68.868 0.114 0.000 1.184 73 T HN 0.286 nan 8.240 nan 0.000 0.522 74 E N 0.513 120.768 120.200 0.090 0.000 2.268 74 E HA -0.135 4.216 4.350 0.001 0.000 0.195 74 E C 1.517 178.162 176.600 0.076 0.000 0.995 74 E CA 1.056 57.500 56.400 0.073 0.000 0.836 74 E CB 0.116 29.843 29.700 0.044 0.000 0.763 74 E HN 0.685 nan 8.360 nan 0.000 0.491 75 K N 0.048 120.497 120.400 0.081 0.000 2.313 75 K HA 0.057 4.378 4.320 0.001 0.000 0.197 75 K C 0.165 176.810 176.600 0.074 0.000 1.061 75 K CA -0.089 56.236 56.287 0.064 0.000 0.980 75 K CB -0.369 32.155 32.500 0.040 0.000 0.888 75 K HN -0.153 nan 8.250 nan 0.000 0.502 76 D N 3.066 123.530 120.400 0.107 0.000 2.533 76 D HA -0.004 4.637 4.640 0.001 0.000 0.236 76 D C -0.589 175.756 176.300 0.074 0.000 1.137 76 D CA 0.672 54.702 54.000 0.050 0.000 0.867 76 D CB 0.744 41.613 40.800 0.114 0.000 1.170 76 D HN 0.216 nan 8.370 nan 0.000 0.474 77 E N 1.518 121.662 120.200 -0.093 0.000 2.191 77 E HA 0.305 4.655 4.350 0.001 0.000 0.278 77 E C -1.111 175.397 176.600 -0.153 0.000 0.972 77 E CA -0.623 55.782 56.400 0.008 0.000 0.804 77 E CB 0.796 30.495 29.700 -0.001 0.000 1.110 77 E HN 0.311 nan 8.360 nan 0.000 0.394 78 Y N 0.994 121.459 120.300 0.275 0.000 2.499 78 Y HA 0.695 5.246 4.550 0.001 0.000 0.347 78 Y C 0.053 176.061 175.900 0.181 0.000 0.987 78 Y CA -0.547 57.672 58.100 0.197 0.000 1.044 78 Y CB 2.347 40.904 38.460 0.162 0.000 1.245 78 Y HN 0.609 nan 8.280 nan 0.000 0.461 79 A N 0.597 123.560 122.820 0.239 0.000 2.568 79 A HA 0.767 5.088 4.320 0.001 0.000 0.291 79 A C -1.880 175.751 177.584 0.078 0.000 1.159 79 A CA -0.738 51.393 52.037 0.156 0.000 0.679 79 A CB 1.287 20.349 19.000 0.103 0.000 1.285 79 A HN 0.810 nan 8.150 nan 0.000 0.428 80 c N 0.220 118.850 118.600 0.050 0.000 2.482 80 c HA 0.832 5.403 4.570 0.001 0.000 0.317 80 c C -0.316 173.760 174.090 -0.023 0.000 1.197 80 c CA -0.457 55.870 56.329 -0.003 0.000 1.432 80 c CB 0.769 43.278 42.510 -0.001 0.000 2.062 80 c HN 0.898 nan 8.230 nan 0.000 0.471 81 R N 4.558 125.020 120.500 -0.063 0.000 2.393 81 R HA 0.776 5.116 4.340 0.001 0.000 0.315 81 R C -1.608 174.620 176.300 -0.120 0.000 0.952 81 R CA -0.297 55.761 56.100 -0.070 0.000 0.842 81 R CB 1.329 31.593 30.300 -0.061 0.000 1.163 81 R HN 0.653 nan 8.270 nan 0.000 0.450 82 V N 4.085 123.934 119.914 -0.108 0.000 2.555 82 V HA 0.389 4.510 4.120 0.001 0.000 0.302 82 V C -0.641 175.385 176.094 -0.112 0.000 1.038 82 V CA -0.978 61.232 62.300 -0.149 0.000 0.887 82 V CB 1.845 33.572 31.823 -0.160 0.000 0.991 82 V HN 0.714 nan 8.190 nan 0.000 0.434 83 N N 2.741 121.364 118.700 -0.128 0.000 2.448 83 N HA 0.412 5.152 4.740 0.001 0.000 0.279 83 N C -1.240 174.230 175.510 -0.067 0.000 1.025 83 N CA -0.372 52.627 53.050 -0.085 0.000 0.898 83 N CB 1.124 39.558 38.487 -0.089 0.000 1.303 83 N HN 0.921 nan 8.380 nan 0.000 0.495 84 H N 2.502 121.483 119.070 -0.148 0.000 2.980 84 H HA 0.244 4.800 4.556 0.001 0.000 0.367 84 H C 0.154 175.435 175.328 -0.078 0.000 1.206 84 H CA -0.574 55.384 56.048 -0.150 0.000 1.126 84 H CB 2.098 31.741 29.762 -0.198 0.000 1.838 84 H HN 0.233 nan 8.280 nan 0.000 0.552 85 V N 2.843 122.356 119.914 -0.668 0.000 2.453 85 V HA -0.241 3.880 4.120 0.001 0.000 0.252 85 V C 2.164 178.176 176.094 -0.136 0.000 1.068 85 V CA 3.058 65.141 62.300 -0.362 0.000 1.070 85 V CB -0.641 30.954 31.823 -0.381 0.000 0.664 85 V HN 0.934 nan 8.190 nan 0.000 0.461 86 T N -1.980 112.586 114.554 0.021 0.000 3.163 86 T HA 0.116 4.466 4.350 0.001 0.000 0.260 86 T C 0.512 175.270 174.700 0.098 0.000 1.156 86 T CA 0.261 62.447 62.100 0.142 0.000 1.072 86 T CB -0.520 68.516 68.868 0.279 0.000 0.937 86 T HN 0.373 nan 8.240 nan 0.000 0.528 87 L N 2.313 123.576 121.223 0.068 0.000 2.287 87 L HA 0.389 4.730 4.340 0.001 0.000 0.287 87 L C 1.520 178.393 176.870 0.005 0.000 1.022 87 L CA -0.724 54.138 54.840 0.036 0.000 0.814 87 L CB 1.692 43.770 42.059 0.031 0.000 1.217 87 L HN 0.172 nan 8.230 nan 0.000 0.420 88 S N 1.539 117.242 115.700 0.006 0.000 2.447 88 S HA -0.082 4.389 4.470 0.001 0.000 0.233 88 S C 0.475 175.069 174.600 -0.009 0.000 1.006 88 S CA 0.377 58.575 58.200 -0.003 0.000 0.957 88 S CB 0.060 63.261 63.200 0.001 0.000 0.773 88 S HN 0.741 nan 8.310 nan 0.000 0.507 89 Q N 0.461 120.256 119.800 -0.008 0.000 2.391 89 Q HA 0.447 4.788 4.340 0.001 0.000 0.279 89 Q C -3.277 172.714 176.000 -0.015 0.000 1.028 89 Q CA -2.181 53.614 55.803 -0.013 0.000 0.836 89 Q CB 1.601 30.334 28.738 -0.009 0.000 1.414 89 Q HN 0.005 nan 8.270 nan 0.000 0.397 90 P HA -0.027 nan 4.420 nan 0.000 0.265 90 P C -1.471 175.816 177.300 -0.022 0.000 1.187 90 P CA 0.349 63.430 63.100 -0.031 0.000 0.766 90 P CB 0.402 32.079 31.700 -0.039 0.000 0.820 91 K N 3.167 123.552 120.400 -0.025 0.000 2.182 91 K HA 0.514 4.835 4.320 0.001 0.000 0.262 91 K C -0.870 175.721 176.600 -0.015 0.000 0.957 91 K CA -0.566 55.712 56.287 -0.014 0.000 0.842 91 K CB 0.552 33.047 32.500 -0.009 0.000 1.099 91 K HN 0.359 nan 8.250 nan 0.000 0.438 92 I N 4.313 124.883 120.570 0.000 0.000 2.389 92 I HA 0.250 4.421 4.170 0.001 0.000 0.288 92 I C -0.916 175.219 176.117 0.030 0.000 0.999 92 I CA -1.169 60.137 61.300 0.009 0.000 1.129 92 I CB 1.993 39.999 38.000 0.010 0.000 1.288 92 I HN 0.238 nan 8.210 nan 0.000 0.444 93 V N 6.586 126.526 119.914 0.044 0.000 2.357 93 V HA 0.314 4.434 4.120 0.001 0.000 0.284 93 V C 0.194 176.354 176.094 0.110 0.000 1.018 93 V CA -0.932 61.412 62.300 0.074 0.000 0.841 93 V CB 1.326 33.199 31.823 0.083 0.000 0.991 93 V HN 0.644 nan 8.190 nan 0.000 0.437 94 K N 3.145 123.615 120.400 0.117 0.000 2.258 94 K HA 0.179 4.499 4.320 0.001 0.000 0.264 94 K C -0.537 176.209 176.600 0.244 0.000 1.007 94 K CA -0.385 55.998 56.287 0.161 0.000 0.941 94 K CB 1.060 33.627 32.500 0.113 0.000 0.966 94 K HN 0.681 nan 8.250 nan 0.000 0.480 95 W N 3.813 125.176 121.300 0.104 0.000 2.322 95 W HA 0.104 4.764 4.660 0.001 0.000 0.307 95 W C -0.694 175.900 176.519 0.125 0.000 1.220 95 W CA -0.384 57.032 57.345 0.119 0.000 1.210 95 W CB 0.527 30.067 29.460 0.134 0.000 1.223 95 W HN 0.417 nan 8.180 nan 0.000 0.511 96 D N 5.404 125.642 120.400 -0.270 0.000 2.425 96 D HA 0.153 4.794 4.640 0.001 0.000 0.240 96 D C 1.125 177.028 176.300 -0.662 0.000 1.080 96 D CA -0.430 53.328 54.000 -0.403 0.000 0.836 96 D CB 1.307 42.032 40.800 -0.124 0.000 1.125 96 D HN 0.670 nan 8.370 nan 0.000 0.525 97 R N 2.573 122.550 120.500 -0.870 0.000 2.200 97 R HA -0.098 4.243 4.340 0.001 0.000 0.234 97 R C 0.195 176.400 176.300 -0.159 0.000 1.127 97 R CA 1.269 57.011 56.100 -0.596 0.000 0.989 97 R CB 0.296 30.304 30.300 -0.486 0.000 0.869 97 R HN 0.411 nan 8.270 nan 0.000 0.459 98 D N -0.602 119.716 120.400 -0.137 0.000 2.340 98 D HA 0.060 4.701 4.640 0.001 0.000 0.217 98 D C 0.330 176.630 176.300 0.000 0.000 1.081 98 D CA 0.367 54.342 54.000 -0.041 0.000 0.842 98 D CB 0.480 41.252 40.800 -0.046 0.000 0.934 98 D HN 0.158 nan 8.370 nan 0.000 0.511 99 M N 0.000 119.615 119.600 0.025 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.344 55.300 0.073 0.000 0.988 99 M CB 0.000 32.644 32.600 0.073 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411