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_D 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 0.000 176.142 176.117 0.041 0.000 1.063 1 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 1 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 2 Q N 3.110 122.968 119.800 0.096 0.000 2.230 2 Q HA 0.684 5.024 4.340 0.000 0.000 0.248 2 Q C -1.016 175.092 176.000 0.180 0.000 0.915 2 Q CA -0.496 55.419 55.803 0.186 0.000 0.900 2 Q CB 2.232 31.072 28.738 0.171 0.000 1.229 2 Q HN 0.309 nan 8.270 nan 0.000 0.439 3 R N 0.767 121.415 120.500 0.247 0.000 2.514 3 R HA 0.263 4.603 4.340 0.000 0.000 0.296 3 R C -0.739 175.644 176.300 0.138 0.000 1.012 3 R CA -0.471 55.736 56.100 0.177 0.000 0.897 3 R CB 2.035 32.442 30.300 0.179 0.000 1.184 3 R HN 0.487 nan 8.270 nan 0.000 0.440 4 T N 4.198 118.803 114.554 0.086 0.000 2.940 4 T HA 0.170 4.520 4.350 0.000 0.000 0.309 4 T C -1.894 172.792 174.700 -0.023 0.000 1.056 4 T CA -1.088 61.019 62.100 0.011 0.000 1.137 4 T CB 0.510 69.400 68.868 0.038 0.000 0.976 4 T HN 0.320 nan 8.240 nan 0.000 0.547 5 P HA 0.295 nan 4.420 nan 0.000 0.274 5 P C -0.963 176.332 177.300 -0.008 0.000 1.237 5 P CA -0.459 62.615 63.100 -0.044 0.000 0.793 5 P CB 0.766 32.305 31.700 -0.268 0.000 0.977 6 K N 1.341 121.757 120.400 0.027 0.000 2.123 6 K HA 0.665 4.985 4.320 0.000 0.000 0.259 6 K C -0.271 176.332 176.600 0.004 0.000 0.960 6 K CA -0.676 55.623 56.287 0.020 0.000 0.872 6 K CB 1.175 33.691 32.500 0.026 0.000 1.079 6 K HN 0.414 nan 8.250 nan 0.000 0.440 7 I N 1.996 122.587 120.570 0.035 0.000 2.534 7 I HA 0.211 4.381 4.170 0.000 0.000 0.288 7 I C -0.868 175.336 176.117 0.145 0.000 1.077 7 I CA -0.701 60.638 61.300 0.064 0.000 1.051 7 I CB 2.073 40.094 38.000 0.035 0.000 1.234 7 I HN 0.383 nan 8.210 nan 0.000 0.425 8 Q N 5.225 125.177 119.800 0.252 0.000 2.321 8 Q HA 0.620 4.961 4.340 0.000 0.000 0.270 8 Q C -1.386 174.896 176.000 0.468 0.000 1.032 8 Q CA -0.805 55.221 55.803 0.372 0.000 0.784 8 Q CB 3.594 32.593 28.738 0.436 0.000 1.264 8 Q HN 0.414 nan 8.270 nan 0.000 0.448 9 V N 4.081 124.252 119.914 0.428 0.000 2.409 9 V HA 0.604 4.724 4.120 0.000 0.000 0.291 9 V C -0.980 175.439 176.094 0.543 0.000 1.020 9 V CA -0.647 61.842 62.300 0.314 0.000 0.848 9 V CB 0.325 32.305 31.823 0.261 0.000 0.990 9 V HN 0.748 nan 8.190 nan 0.000 0.430 10 Y N 1.628 122.050 120.300 0.203 0.000 2.788 10 Y HA 0.796 5.346 4.550 0.000 0.000 0.335 10 Y C -0.269 175.656 175.900 0.043 0.000 1.287 10 Y CA -1.294 56.986 58.100 0.301 0.000 1.068 10 Y CB 0.914 39.517 38.460 0.238 0.000 1.340 10 Y HN 0.537 nan 8.280 nan 0.000 0.449 11 S N 0.257 116.141 115.700 0.307 0.000 2.638 11 S HA 0.468 4.938 4.470 0.000 0.000 0.298 11 S C 0.645 175.363 174.600 0.197 0.000 1.111 11 S CA -0.643 57.641 58.200 0.140 0.000 1.027 11 S CB 2.218 65.603 63.200 0.308 0.000 1.064 11 S HN 0.980 nan 8.310 nan 0.000 0.525 12 R N 0.281 120.821 120.500 0.066 0.000 2.115 12 R HA -0.009 4.331 4.340 0.000 0.000 0.230 12 R C -0.033 176.080 176.300 -0.312 0.000 1.111 12 R CA 1.111 57.123 56.100 -0.147 0.000 0.976 12 R CB -0.063 30.050 30.300 -0.312 0.000 0.870 12 R HN 0.757 nan 8.270 nan 0.000 0.445 13 H N -1.016 118.160 119.070 0.176 0.000 2.865 13 H HA 0.336 4.892 4.556 0.000 0.000 0.372 13 H C -2.482 172.942 175.328 0.160 0.000 1.173 13 H CA -2.799 53.331 56.048 0.136 0.000 1.147 13 H CB 1.448 31.273 29.762 0.105 0.000 1.805 13 H HN -0.080 nan 8.280 nan 0.000 0.553 14 P HA 0.009 nan 4.420 nan 0.000 0.261 14 P C -0.518 176.907 177.300 0.209 0.000 1.183 14 P CA 0.124 63.348 63.100 0.207 0.000 0.761 14 P CB 0.223 32.007 31.700 0.141 0.000 0.785 15 A N 3.639 126.618 122.820 0.264 0.000 2.522 15 A HA 0.122 4.442 4.320 0.000 0.000 0.256 15 A C 0.362 178.033 177.584 0.145 0.000 1.086 15 A CA 0.316 52.511 52.037 0.262 0.000 0.763 15 A CB -0.431 18.879 19.000 0.517 0.000 1.024 15 A HN 0.586 nan 8.150 nan 0.000 0.502 16 E N 3.623 123.869 120.200 0.077 0.000 2.283 16 E HA 0.136 4.486 4.350 0.000 0.000 0.258 16 E C -0.864 175.740 176.600 0.006 0.000 0.893 16 E CA -0.817 55.607 56.400 0.040 0.000 0.798 16 E CB 0.566 30.281 29.700 0.025 0.000 1.242 16 E HN 0.774 nan 8.360 nan 0.000 0.414 17 N N 2.617 121.330 118.700 0.022 0.000 2.217 17 N HA -0.083 4.657 4.740 0.000 0.000 0.268 17 N C 0.980 176.480 175.510 -0.016 0.000 1.290 17 N CA 1.934 54.989 53.050 0.010 0.000 0.831 17 N CB 0.900 39.405 38.487 0.029 0.000 1.057 17 N HN 0.960 nan 8.380 nan 0.000 0.481 18 G N 1.375 110.152 108.800 -0.039 0.000 2.268 18 G HA2 -0.268 3.692 3.960 0.000 0.000 0.240 18 G HA3 -0.268 3.692 3.960 0.000 0.000 0.240 18 G C -0.140 174.722 174.900 -0.064 0.000 1.010 18 G CA 0.025 45.100 45.100 -0.042 0.000 0.618 18 G HN 0.513 nan 8.290 nan 0.000 0.516 19 K N 1.544 121.898 120.400 -0.077 0.000 2.258 19 K HA 0.526 4.846 4.320 0.000 0.000 0.284 19 K C 0.416 176.934 176.600 -0.137 0.000 1.051 19 K CA -0.121 56.117 56.287 -0.080 0.000 0.923 19 K CB 1.596 34.064 32.500 -0.054 0.000 1.046 19 K HN 0.254 nan 8.250 nan 0.000 0.474 20 S N 2.967 118.596 115.700 -0.119 0.000 2.552 20 S HA 0.019 4.490 4.470 0.000 0.000 0.289 20 S C 0.138 174.649 174.600 -0.148 0.000 1.304 20 S CA 0.041 58.144 58.200 -0.161 0.000 1.063 20 S CB 0.022 63.155 63.200 -0.111 0.000 0.848 20 S HN 0.619 nan 8.310 nan 0.000 0.499 21 N N 1.965 120.512 118.700 -0.255 0.000 3.387 21 N HA 0.557 5.297 4.740 0.000 0.000 0.322 21 N C -1.977 173.497 175.510 -0.060 0.000 1.588 21 N CA -0.557 52.448 53.050 -0.076 0.000 0.778 21 N CB 0.929 39.292 38.487 -0.206 0.000 1.883 21 N HN 0.544 nan 8.380 nan 0.000 0.628 22 F N 0.866 120.979 119.950 0.271 0.000 2.547 22 F HA 0.466 4.993 4.527 0.000 0.000 0.316 22 F C -0.382 175.405 175.800 -0.021 0.000 1.121 22 F CA -0.719 57.381 58.000 0.165 0.000 0.911 22 F CB 1.633 40.643 39.000 0.017 0.000 1.179 22 F HN 0.194 nan 8.300 nan 0.000 0.443 23 L N 5.402 126.425 121.223 -0.334 0.000 2.282 23 L HA 0.555 4.895 4.340 0.000 0.000 0.288 23 L C -0.956 175.660 176.870 -0.423 0.000 1.033 23 L CA -0.171 54.152 54.840 -0.861 0.000 0.807 23 L CB 0.542 41.605 42.059 -1.660 0.000 1.209 23 L HN 0.460 nan 8.230 nan 0.000 0.423 24 N N 3.695 122.091 118.700 -0.507 0.000 2.314 24 N HA 0.423 5.163 4.740 0.000 0.000 0.304 24 N C -1.515 173.758 175.510 -0.394 0.000 1.073 24 N CA -0.358 52.433 53.050 -0.432 0.000 0.822 24 N CB 2.038 40.072 38.487 -0.756 0.000 1.280 24 N HN 0.615 nan 8.380 nan 0.000 0.489 25 c N 3.296 121.853 118.600 -0.071 0.000 2.356 25 c HA 0.382 4.952 4.570 0.000 0.000 0.324 25 c C -0.990 173.264 174.090 0.274 0.000 1.167 25 c CA -0.746 55.624 56.329 0.069 0.000 1.420 25 c CB -1.282 41.264 42.510 0.061 0.000 2.036 25 c HN 0.669 nan 8.230 nan 0.000 0.435 26 Y N 6.135 126.559 120.300 0.207 0.000 2.367 26 Y HA 0.635 5.185 4.550 0.000 0.000 0.342 26 Y C -0.497 175.561 175.900 0.262 0.000 0.979 26 Y CA -0.475 57.800 58.100 0.293 0.000 1.161 26 Y CB 0.984 39.676 38.460 0.385 0.000 1.155 26 Y HN 0.522 nan 8.280 nan 0.000 0.503 27 V N 6.658 126.604 119.914 0.054 0.000 2.417 27 V HA 0.719 4.839 4.120 0.000 0.000 0.291 27 V C -0.393 175.705 176.094 0.007 0.000 1.024 27 V CA -0.247 62.044 62.300 -0.014 0.000 0.861 27 V CB 1.003 32.828 31.823 0.002 0.000 0.985 27 V HN 0.873 nan 8.190 nan 0.000 0.436 28 S N 2.012 117.713 115.700 0.000 0.000 2.752 28 S HA 0.793 5.264 4.470 0.000 0.000 0.284 28 S C 0.622 175.354 174.600 0.221 0.000 1.189 28 S CA -0.014 58.252 58.200 0.109 0.000 0.835 28 S CB 1.365 64.373 63.200 -0.321 0.000 1.192 28 S HN 2.206 nan 8.310 nan 0.000 0.506 29 G N 0.310 109.189 108.800 0.132 0.000 2.187 29 G HA2 -0.202 3.758 3.960 0.000 0.000 0.261 29 G HA3 -0.202 3.758 3.960 0.000 0.000 0.261 29 G C -0.199 174.809 174.900 0.180 0.000 1.000 29 G CA 0.829 46.001 45.100 0.120 0.000 0.718 29 G HN 1.654 nan 8.290 nan 0.000 0.519 30 F N -0.740 119.258 119.950 0.081 0.000 2.470 30 F HA 0.895 5.422 4.527 0.000 0.000 0.329 30 F C -0.025 175.939 175.800 0.273 0.000 1.072 30 F CA -2.156 55.861 58.000 0.029 0.000 0.989 30 F CB 1.495 40.324 39.000 -0.285 0.000 1.193 30 F HN 0.154 nan 8.300 nan 0.000 0.481 31 H N 2.324 121.617 119.070 0.371 0.000 3.099 31 H HA 0.338 4.894 4.556 0.000 0.000 0.342 31 H C -3.015 172.559 175.328 0.410 0.000 1.054 31 H CA -1.589 54.694 56.048 0.391 0.000 1.328 31 H CB 3.118 33.023 29.762 0.239 0.000 1.876 31 H HN 0.511 nan 8.280 nan 0.000 0.495 32 P HA 0.012 nan 4.420 nan 0.000 0.277 32 P C 0.744 178.062 177.300 0.030 0.000 1.276 32 P CA -0.080 63.056 63.100 0.060 0.000 0.788 32 P CB 0.956 32.686 31.700 0.050 0.000 1.114 33 S N -2.028 113.393 115.700 -0.464 0.000 2.453 33 S HA -0.067 4.403 4.470 0.000 0.000 0.231 33 S C 0.556 175.141 174.600 -0.024 0.000 1.005 33 S CA 0.468 58.327 58.200 -0.569 0.000 0.949 33 S CB -0.964 61.444 63.200 -1.320 0.000 0.774 33 S HN 0.338 nan 8.310 nan 0.000 0.510 34 D N 1.537 121.899 120.400 -0.064 0.000 2.450 34 D HA 0.491 5.131 4.640 0.000 0.000 0.247 34 D C -0.344 175.949 176.300 -0.012 0.000 1.162 34 D CA 0.528 54.496 54.000 -0.053 0.000 0.879 34 D CB 0.682 41.417 40.800 -0.107 0.000 1.163 34 D HN 0.443 nan 8.370 nan 0.000 0.472 35 I N 0.660 121.209 120.570 -0.036 0.000 3.066 35 I HA 0.238 4.408 4.170 0.000 0.000 0.307 35 I C -1.593 174.445 176.117 -0.132 0.000 1.366 35 I CA -0.671 60.563 61.300 -0.109 0.000 0.972 35 I CB 2.281 40.100 38.000 -0.301 0.000 1.307 35 I HN 0.177 nan 8.210 nan 0.000 0.470 36 E N 4.090 124.184 120.200 -0.177 0.000 2.275 36 E HA 0.678 5.028 4.350 0.000 0.000 0.270 36 E C -2.100 174.324 176.600 -0.293 0.000 0.882 36 E CA -0.581 55.705 56.400 -0.191 0.000 0.758 36 E CB 2.394 32.012 29.700 -0.136 0.000 1.195 36 E HN 0.377 nan 8.360 nan 0.000 0.419 37 V N 3.698 123.341 119.914 -0.451 0.000 2.841 37 V HA 0.501 4.621 4.120 0.000 0.000 0.310 37 V C -0.907 174.873 176.094 -0.524 0.000 1.090 37 V CA -0.874 61.050 62.300 -0.626 0.000 0.930 37 V CB 2.189 33.293 31.823 -1.198 0.000 1.014 37 V HN 0.712 nan 8.190 nan 0.000 0.425 38 D N 3.312 123.519 120.400 -0.321 0.000 2.934 38 D HA 0.522 5.162 4.640 0.000 0.000 0.230 38 D C -1.081 175.150 176.300 -0.116 0.000 1.204 38 D CA -0.358 53.539 54.000 -0.171 0.000 0.873 38 D CB 3.031 43.768 40.800 -0.105 0.000 1.645 38 D HN 0.290 nan 8.370 nan 0.000 0.502 39 L N 1.890 123.079 121.223 -0.056 0.000 2.307 39 L HA 0.519 4.859 4.340 0.000 0.000 0.282 39 L C -0.298 176.573 176.870 0.001 0.000 1.051 39 L CA -0.656 54.167 54.840 -0.028 0.000 0.804 39 L CB 1.066 43.107 42.059 -0.030 0.000 1.197 39 L HN 0.141 nan 8.230 nan 0.000 0.431 40 L N 3.511 124.751 121.223 0.028 0.000 2.362 40 L HA 0.543 4.883 4.340 0.000 0.000 0.271 40 L C -0.370 176.516 176.870 0.027 0.000 1.002 40 L CA -0.651 54.201 54.840 0.021 0.000 0.818 40 L CB 2.098 44.159 42.059 0.003 0.000 1.298 40 L HN 0.495 nan 8.230 nan 0.000 0.420 41 K N 3.271 123.634 120.400 -0.061 0.000 2.507 41 K HA 0.290 4.610 4.320 0.000 0.000 0.253 41 K C -0.528 175.940 176.600 -0.221 0.000 0.969 41 K CA -0.391 55.722 56.287 -0.290 0.000 0.908 41 K CB 0.495 32.859 32.500 -0.226 0.000 1.127 41 K HN 0.674 nan 8.250 nan 0.000 0.437 42 N N 3.174 121.741 118.700 -0.223 0.000 2.758 42 N HA -0.184 4.556 4.740 0.000 0.000 0.248 42 N C 0.475 175.945 175.510 -0.067 0.000 1.076 42 N CA 1.370 54.347 53.050 -0.122 0.000 0.696 42 N CB -1.213 37.204 38.487 -0.116 0.000 0.979 42 N HN 1.109 nan 8.380 nan 0.000 0.550 43 G N -0.623 108.147 108.800 -0.050 0.000 2.184 43 G HA2 -0.343 3.617 3.960 0.000 0.000 0.264 43 G HA3 -0.343 3.617 3.960 0.000 0.000 0.264 43 G C -0.131 174.753 174.900 -0.028 0.000 0.975 43 G CA 0.800 45.883 45.100 -0.028 0.000 0.642 43 G HN 0.588 nan 8.290 nan 0.000 0.536 44 E N 0.182 120.360 120.200 -0.036 0.000 2.179 44 E HA 0.488 4.839 4.350 0.000 0.000 0.275 44 E C 0.649 177.237 176.600 -0.020 0.000 0.945 44 E CA -1.020 55.364 56.400 -0.027 0.000 0.792 44 E CB 0.765 30.448 29.700 -0.028 0.000 1.125 44 E HN 0.348 nan 8.360 nan 0.000 0.397 45 R N 4.183 124.674 120.500 -0.015 0.000 2.570 45 R HA 0.081 4.421 4.340 0.000 0.000 0.277 45 R C -0.436 175.864 176.300 0.000 0.000 1.039 45 R CA 0.089 56.183 56.100 -0.010 0.000 1.065 45 R CB 0.316 30.608 30.300 -0.014 0.000 0.964 45 R HN 0.490 nan 8.270 nan 0.000 0.428 46 I N 3.779 124.354 120.570 0.009 0.000 2.396 46 I HA 0.047 4.218 4.170 0.000 0.000 0.292 46 I C 0.975 177.102 176.117 0.017 0.000 0.999 46 I CA -0.197 61.116 61.300 0.021 0.000 1.310 46 I CB 1.784 39.805 38.000 0.034 0.000 1.404 46 I HN 0.770 nan 8.210 nan 0.000 0.496 47 E N 3.729 123.939 120.200 0.016 0.000 2.075 47 E HA -0.029 4.321 4.350 0.000 0.000 0.190 47 E C 0.579 177.186 176.600 0.012 0.000 0.969 47 E CA 1.152 57.560 56.400 0.015 0.000 0.815 47 E CB 0.219 29.926 29.700 0.012 0.000 0.776 47 E HN 0.204 nan 8.360 nan 0.000 0.457 48 K N 0.460 120.866 120.400 0.009 0.000 2.408 48 K HA 0.175 4.495 4.320 0.000 0.000 0.231 48 K C -1.295 175.293 176.600 -0.020 0.000 1.261 48 K CA -0.016 56.270 56.287 -0.002 0.000 1.193 48 K CB 0.009 32.511 32.500 0.004 0.000 1.431 48 K HN -0.080 nan 8.250 nan 0.000 0.243 49 V N 1.900 121.800 119.914 -0.023 0.000 2.417 49 V HA 0.292 4.412 4.120 0.000 0.000 0.291 49 V C 0.198 176.207 176.094 -0.142 0.000 1.024 49 V CA -0.895 61.374 62.300 -0.051 0.000 0.861 49 V CB 1.680 33.534 31.823 0.052 0.000 0.985 49 V HN 0.404 nan 8.190 nan 0.000 0.436 50 E N 3.224 123.163 120.200 -0.436 0.000 2.243 50 E HA 0.717 5.068 4.350 0.000 0.000 0.260 50 E C -1.212 174.854 176.600 -0.890 0.000 0.985 50 E CA -0.673 55.309 56.400 -0.698 0.000 0.858 50 E CB 2.634 31.780 29.700 -0.923 0.000 1.210 50 E HN 1.007 nan 8.360 nan 0.000 0.411 51 H N -2.981 115.664 119.070 -0.709 0.000 3.042 51 H HA 0.351 4.907 4.556 0.000 0.000 0.346 51 H C -0.790 174.425 175.328 -0.189 0.000 1.294 51 H CA -0.907 54.764 56.048 -0.627 0.000 1.141 51 H CB 0.549 29.445 29.762 -1.442 0.000 1.872 51 H HN 0.426 nan 8.280 nan 0.000 0.541 52 S N 0.678 116.440 115.700 0.102 0.000 2.634 52 S HA 0.217 4.687 4.470 0.000 0.000 0.261 52 S C -0.343 174.347 174.600 0.150 0.000 1.271 52 S CA -0.742 57.532 58.200 0.124 0.000 0.985 52 S CB 0.598 63.914 63.200 0.194 0.000 0.968 52 S HN 0.664 nan 8.310 nan 0.000 0.568 53 D N 0.510 120.965 120.400 0.093 0.000 2.264 53 D HA 0.246 4.886 4.640 0.000 0.000 0.249 53 D C 0.018 176.363 176.300 0.076 0.000 1.070 53 D CA -0.535 53.523 54.000 0.096 0.000 0.912 53 D CB 0.794 41.622 40.800 0.047 0.000 1.193 53 D HN 0.458 nan 8.370 nan 0.000 0.427 54 L N 1.868 123.145 121.223 0.090 0.000 2.667 54 L HA -0.038 4.302 4.340 0.000 0.000 0.278 54 L C -0.333 176.564 176.870 0.045 0.000 1.217 54 L CA 1.077 55.964 54.840 0.078 0.000 0.935 54 L CB -0.422 41.684 42.059 0.078 0.000 1.193 54 L HN 0.246 nan 8.230 nan 0.000 0.493 55 S N 4.241 119.879 115.700 -0.104 0.000 2.685 55 S HA 0.841 5.312 4.470 0.000 0.000 0.282 55 S C -0.962 173.462 174.600 -0.293 0.000 1.159 55 S CA -0.382 57.660 58.200 -0.262 0.000 0.833 55 S CB 1.746 64.627 63.200 -0.531 0.000 1.151 55 S HN 0.545 nan 8.310 nan 0.000 0.485 56 F N -1.176 118.587 119.950 -0.312 0.000 2.662 56 F HA 0.865 5.392 4.527 0.000 0.000 0.312 56 F C -0.346 175.497 175.800 0.071 0.000 1.113 56 F CA -0.893 56.963 58.000 -0.240 0.000 0.951 56 F CB 0.715 39.334 39.000 -0.634 0.000 1.344 56 F HN 0.431 nan 8.300 nan 0.000 0.462 57 S N 0.494 116.391 115.700 0.329 0.000 2.713 57 S HA 0.316 4.786 4.470 0.000 0.000 0.277 57 S C 0.798 175.410 174.600 0.020 0.000 1.168 57 S CA -0.910 57.377 58.200 0.145 0.000 0.994 57 S CB 1.268 64.529 63.200 0.101 0.000 1.054 57 S HN 0.708 nan 8.310 nan 0.000 0.555 58 K N 0.848 121.178 120.400 -0.118 0.000 2.280 58 K HA -0.110 4.210 4.320 0.000 0.000 0.202 58 K C 0.634 176.977 176.600 -0.427 0.000 1.047 58 K CA 1.302 57.419 56.287 -0.282 0.000 0.942 58 K CB -0.212 32.161 32.500 -0.211 0.000 0.739 58 K HN 0.588 nan 8.250 nan 0.000 0.457 59 D N -1.509 118.759 120.400 -0.221 0.000 2.325 59 D HA -0.100 4.540 4.640 0.000 0.000 0.225 59 D C -0.158 176.139 176.300 -0.004 0.000 1.096 59 D CA -0.214 53.695 54.000 -0.151 0.000 0.844 59 D CB -0.472 40.320 40.800 -0.014 0.000 0.925 59 D HN 0.342 nan 8.370 nan 0.000 0.513 60 W N 0.000 121.312 121.300 0.020 0.000 1.628 60 W HA -0.296 4.364 4.660 0.000 0.000 0.245 60 W C 0.394 176.731 176.519 -0.303 0.000 0.995 60 W CA 0.512 57.757 57.345 -0.168 0.000 0.424 60 W CB -2.297 27.033 29.460 -0.217 0.000 2.004 60 W HN 0.210 nan 8.180 nan 0.000 1.271 61 S N 0.952 116.683 115.700 0.051 0.000 2.565 61 S HA 0.587 5.057 4.470 0.000 0.000 0.276 61 S C -0.156 174.317 174.600 -0.213 0.000 1.326 61 S CA -0.689 57.487 58.200 -0.040 0.000 1.045 61 S CB 0.705 63.944 63.200 0.065 0.000 0.918 61 S HN 0.076 nan 8.310 nan 0.000 0.505 62 F N 1.968 121.722 119.950 -0.327 0.000 2.380 62 F HA 0.555 5.082 4.527 0.000 0.000 0.325 62 F C 0.315 175.784 175.800 -0.552 0.000 1.136 62 F CA -0.425 57.250 58.000 -0.541 0.000 1.171 62 F CB 0.625 39.063 39.000 -0.936 0.000 1.230 62 F HN 0.791 nan 8.300 nan 0.000 0.554 63 Y N -0.681 119.611 120.300 -0.014 0.000 2.581 63 Y HA 0.817 5.367 4.550 0.000 0.000 0.337 63 Y C -2.153 173.957 175.900 0.350 0.000 1.108 63 Y CA -1.879 56.336 58.100 0.191 0.000 1.033 63 Y CB 1.089 39.622 38.460 0.123 0.000 1.318 63 Y HN 0.491 nan 8.280 nan 0.000 0.459 64 L N 2.959 124.539 121.223 0.595 0.000 2.465 64 L HA 0.606 4.946 4.340 0.000 0.000 0.257 64 L C -1.804 175.430 176.870 0.606 0.000 0.988 64 L CA -1.130 54.020 54.840 0.517 0.000 0.827 64 L CB 2.688 45.050 42.059 0.504 0.000 1.397 64 L HN 0.750 nan 8.230 nan 0.000 0.410 65 L N 1.580 123.109 121.223 0.510 0.000 2.349 65 L HA 0.559 4.899 4.340 0.000 0.000 0.278 65 L C -1.570 175.535 176.870 0.392 0.000 0.996 65 L CA 0.007 55.150 54.840 0.506 0.000 0.825 65 L CB 1.208 43.509 42.059 0.403 0.000 1.243 65 L HN 0.267 nan 8.230 nan 0.000 0.412 66 Y N 5.294 125.766 120.300 0.287 0.000 2.360 66 Y HA 0.649 5.199 4.550 0.000 0.000 0.337 66 Y C -0.578 175.427 175.900 0.175 0.000 1.039 66 Y CA -0.178 58.020 58.100 0.165 0.000 1.109 66 Y CB 1.482 39.975 38.460 0.056 0.000 1.201 66 Y HN 0.596 nan 8.280 nan 0.000 0.458 67 Y N -0.929 119.427 120.300 0.093 0.000 2.625 67 Y HA 0.804 5.354 4.550 0.000 0.000 0.338 67 Y C -0.914 175.024 175.900 0.063 0.000 1.123 67 Y CA -1.494 56.627 58.100 0.035 0.000 1.046 67 Y CB 1.808 40.289 38.460 0.035 0.000 1.299 67 Y HN 0.480 nan 8.280 nan 0.000 0.464 68 T N 0.580 115.237 114.554 0.171 0.000 3.097 68 T HA 0.257 4.607 4.350 0.000 0.000 0.332 68 T C -1.812 172.876 174.700 -0.019 0.000 1.269 68 T CA -0.614 61.518 62.100 0.054 0.000 1.076 68 T CB 1.431 70.260 68.868 -0.066 0.000 1.209 68 T HN 0.919 nan 8.240 nan 0.000 0.474 69 E N 3.511 123.619 120.200 -0.154 0.000 2.316 69 E HA 0.537 4.887 4.350 0.000 0.000 0.275 69 E C -0.688 175.848 176.600 -0.106 0.000 1.029 69 E CA -0.442 55.646 56.400 -0.520 0.000 0.871 69 E CB 0.324 29.659 29.700 -0.608 0.000 1.022 69 E HN 0.438 nan 8.360 nan 0.000 0.418 70 F N 0.760 120.472 119.950 -0.396 0.000 2.685 70 F HA 0.578 5.105 4.527 0.000 0.000 0.315 70 F C -1.302 174.375 175.800 -0.204 0.000 1.126 70 F CA -1.448 56.399 58.000 -0.255 0.000 0.950 70 F CB 1.293 40.096 39.000 -0.329 0.000 1.360 70 F HN 0.108 nan 8.300 nan 0.000 0.469 71 T N 2.960 117.317 114.554 -0.329 0.000 2.912 71 T HA 0.469 4.819 4.350 0.000 0.000 0.326 71 T C -2.819 171.676 174.700 -0.342 0.000 1.080 71 T CA -1.078 60.785 62.100 -0.395 0.000 1.000 71 T CB 0.989 69.765 68.868 -0.152 0.000 1.008 71 T HN 0.338 nan 8.240 nan 0.000 0.473 72 P HA 0.190 nan 4.420 nan 0.000 0.266 72 P C -0.032 177.299 177.300 0.051 0.000 1.193 72 P CA 0.023 63.041 63.100 -0.136 0.000 0.770 72 P CB 0.457 32.102 31.700 -0.090 0.000 0.836 73 T N -2.133 112.534 114.554 0.189 0.000 2.883 73 T HA 0.265 4.615 4.350 0.000 0.000 0.296 73 T C 0.755 175.546 174.700 0.152 0.000 1.117 73 T CA -0.702 61.478 62.100 0.133 0.000 1.006 73 T CB 1.748 70.688 68.868 0.119 0.000 1.191 73 T HN 0.294 nan 8.240 nan 0.000 0.508 74 E N 0.783 121.040 120.200 0.095 0.000 2.110 74 E HA -0.160 4.190 4.350 0.000 0.000 0.193 74 E C 1.686 178.335 176.600 0.081 0.000 0.988 74 E CA 1.408 57.855 56.400 0.078 0.000 0.804 74 E CB 0.053 29.781 29.700 0.047 0.000 0.745 74 E HN 0.704 nan 8.360 nan 0.000 0.458 75 K N 0.503 120.949 120.400 0.076 0.000 2.284 75 K HA 0.026 4.346 4.320 0.000 0.000 0.198 75 K C 0.153 176.794 176.600 0.068 0.000 1.048 75 K CA 0.073 56.396 56.287 0.060 0.000 0.987 75 K CB -0.340 32.183 32.500 0.037 0.000 0.800 75 K HN -0.114 nan 8.250 nan 0.000 0.486 76 D N 2.741 123.201 120.400 0.101 0.000 2.488 76 D HA 0.024 4.664 4.640 0.000 0.000 0.238 76 D C -0.606 175.749 176.300 0.091 0.000 1.138 76 D CA 0.570 54.603 54.000 0.055 0.000 0.873 76 D CB 0.871 41.741 40.800 0.117 0.000 1.183 76 D HN 0.212 nan 8.370 nan 0.000 0.458 77 E N 1.297 121.451 120.200 -0.076 0.000 2.195 77 E HA 0.366 4.717 4.350 0.000 0.000 0.271 77 E C -1.188 175.329 176.600 -0.139 0.000 0.923 77 E CA -0.665 55.753 56.400 0.029 0.000 0.790 77 E CB 1.048 30.757 29.700 0.015 0.000 1.155 77 E HN 0.315 nan 8.360 nan 0.000 0.402 78 Y N 0.405 120.861 120.300 0.259 0.000 2.545 78 Y HA 0.708 5.258 4.550 0.000 0.000 0.348 78 Y C -0.054 175.951 175.900 0.174 0.000 1.002 78 Y CA -0.549 57.662 58.100 0.185 0.000 1.039 78 Y CB 2.406 40.959 38.460 0.154 0.000 1.271 78 Y HN 0.617 nan 8.280 nan 0.000 0.467 79 A N 0.420 123.385 122.820 0.242 0.000 2.581 79 A HA 0.732 5.052 4.320 0.000 0.000 0.290 79 A C -1.946 175.686 177.584 0.079 0.000 1.119 79 A CA -0.741 51.391 52.037 0.158 0.000 0.670 79 A CB 1.223 20.286 19.000 0.105 0.000 1.280 79 A HN 0.829 nan 8.150 nan 0.000 0.425 80 c N 0.417 119.047 118.600 0.051 0.000 2.441 80 c HA 0.831 5.401 4.570 0.000 0.000 0.318 80 c C -0.213 173.862 174.090 -0.025 0.000 1.222 80 c CA -0.458 55.869 56.329 -0.004 0.000 1.474 80 c CB 0.616 43.126 42.510 0.001 0.000 2.125 80 c HN 0.893 nan 8.230 nan 0.000 0.479 81 R N 4.693 125.153 120.500 -0.066 0.000 2.343 81 R HA 0.776 5.116 4.340 0.000 0.000 0.320 81 R C -1.628 174.598 176.300 -0.122 0.000 0.956 81 R CA -0.303 55.753 56.100 -0.073 0.000 0.836 81 R CB 1.335 31.596 30.300 -0.064 0.000 1.151 81 R HN 0.655 nan 8.270 nan 0.000 0.450 82 V N 4.132 123.980 119.914 -0.110 0.000 2.604 82 V HA 0.368 4.488 4.120 0.000 0.000 0.305 82 V C -0.714 175.314 176.094 -0.110 0.000 1.043 82 V CA -0.956 61.255 62.300 -0.148 0.000 0.888 82 V CB 1.880 33.607 31.823 -0.161 0.000 0.995 82 V HN 0.726 nan 8.190 nan 0.000 0.429 83 N N 2.763 121.390 118.700 -0.121 0.000 2.399 83 N HA 0.434 5.174 4.740 0.000 0.000 0.284 83 N C -1.215 174.264 175.510 -0.051 0.000 1.025 83 N CA -0.371 52.634 53.050 -0.076 0.000 0.885 83 N CB 1.082 39.520 38.487 -0.081 0.000 1.339 83 N HN 0.893 nan 8.380 nan 0.000 0.487 84 H N 2.396 121.388 119.070 -0.131 0.000 2.985 84 H HA 0.250 4.807 4.556 0.000 0.000 0.360 84 H C 0.107 175.401 175.328 -0.058 0.000 1.221 84 H CA -0.561 55.414 56.048 -0.122 0.000 1.121 84 H CB 1.994 31.657 29.762 -0.164 0.000 1.854 84 H HN 0.249 nan 8.280 nan 0.000 0.551 85 V N 2.729 122.312 119.914 -0.551 0.000 2.469 85 V HA -0.212 3.908 4.120 0.000 0.000 0.251 85 V C 2.099 178.180 176.094 -0.022 0.000 1.064 85 V CA 2.978 65.126 62.300 -0.253 0.000 1.066 85 V CB -0.661 30.986 31.823 -0.293 0.000 0.667 85 V HN 0.923 nan 8.190 nan 0.000 0.461 86 T N -1.810 112.866 114.554 0.202 0.000 3.163 86 T HA 0.130 4.481 4.350 0.000 0.000 0.260 86 T C 0.533 175.305 174.700 0.121 0.000 1.156 86 T CA 0.303 62.525 62.100 0.204 0.000 1.072 86 T CB -0.510 68.525 68.868 0.280 0.000 0.937 86 T HN 0.388 nan 8.240 nan 0.000 0.528 87 L N 0.944 122.225 121.223 0.097 0.000 2.325 87 L HA 0.451 4.791 4.340 0.000 0.000 0.278 87 L C 1.122 178.003 176.870 0.019 0.000 1.023 87 L CA -0.829 54.039 54.840 0.048 0.000 0.811 87 L CB 1.884 43.966 42.059 0.038 0.000 1.249 87 L HN -0.004 nan 8.230 nan 0.000 0.431 88 S N 0.406 116.114 115.700 0.013 0.000 2.388 88 S HA 0.052 4.522 4.470 0.000 0.000 0.223 88 S C 0.419 175.017 174.600 -0.004 0.000 1.034 88 S CA 0.578 58.780 58.200 0.003 0.000 0.963 88 S CB 0.114 63.316 63.200 0.005 0.000 0.827 88 S HN 0.551 nan 8.310 nan 0.000 0.481 89 Q N 0.373 120.170 119.800 -0.004 0.000 2.397 89 Q HA 0.483 4.823 4.340 0.000 0.000 0.275 89 Q C -2.967 173.026 176.000 -0.013 0.000 1.090 89 Q CA -2.447 53.350 55.803 -0.010 0.000 0.809 89 Q CB 0.899 29.633 28.738 -0.007 0.000 1.362 89 Q HN 0.021 nan 8.270 nan 0.000 0.431 90 P HA -0.002 nan 4.420 nan 0.000 0.265 90 P C -0.656 176.630 177.300 -0.024 0.000 1.187 90 P CA 0.254 63.336 63.100 -0.031 0.000 0.766 90 P CB 0.545 32.222 31.700 -0.039 0.000 0.820 91 K N 3.371 123.754 120.400 -0.029 0.000 2.213 91 K HA 0.451 4.772 4.320 0.000 0.000 0.270 91 K C -0.824 175.764 176.600 -0.020 0.000 1.002 91 K CA -0.466 55.810 56.287 -0.019 0.000 0.868 91 K CB 0.371 32.860 32.500 -0.018 0.000 1.093 91 K HN 0.371 nan 8.250 nan 0.000 0.454 92 I N 4.520 125.087 120.570 -0.005 0.000 2.378 92 I HA 0.267 4.437 4.170 0.000 0.000 0.291 92 I C -0.821 175.311 176.117 0.025 0.000 0.992 92 I CA -1.203 60.100 61.300 0.005 0.000 1.154 92 I CB 1.968 39.972 38.000 0.007 0.000 1.315 92 I HN 0.259 nan 8.210 nan 0.000 0.448 93 V N 6.545 126.483 119.914 0.041 0.000 2.407 93 V HA 0.304 4.424 4.120 0.000 0.000 0.291 93 V C 0.043 176.201 176.094 0.107 0.000 1.018 93 V CA -0.956 61.386 62.300 0.070 0.000 0.842 93 V CB 1.518 33.388 31.823 0.079 0.000 0.996 93 V HN 0.652 nan 8.190 nan 0.000 0.426 94 K N 3.144 123.612 120.400 0.114 0.000 2.237 94 K HA 0.197 4.517 4.320 0.000 0.000 0.270 94 K C -0.529 176.213 176.600 0.237 0.000 1.015 94 K CA -0.397 55.985 56.287 0.159 0.000 0.949 94 K CB 1.098 33.665 32.500 0.111 0.000 0.976 94 K HN 0.669 nan 8.250 nan 0.000 0.472 95 W N 3.910 125.272 121.300 0.104 0.000 2.311 95 W HA 0.073 4.734 4.660 0.000 0.000 0.310 95 W C -0.622 175.971 176.519 0.124 0.000 1.274 95 W CA -0.267 57.148 57.345 0.116 0.000 1.215 95 W CB 0.498 30.033 29.460 0.124 0.000 1.227 95 W HN 0.425 nan 8.180 nan 0.000 0.523 96 D N 5.822 126.032 120.400 -0.316 0.000 2.440 96 D HA 0.131 4.771 4.640 0.000 0.000 0.239 96 D C 1.268 177.164 176.300 -0.673 0.000 1.084 96 D CA -0.381 53.361 54.000 -0.430 0.000 0.843 96 D CB 1.114 41.832 40.800 -0.137 0.000 1.097 96 D HN 0.680 nan 8.370 nan 0.000 0.531 97 R N 2.649 122.583 120.500 -0.944 0.000 2.154 97 R HA -0.143 4.197 4.340 0.000 0.000 0.248 97 R C 0.180 176.377 176.300 -0.172 0.000 1.155 97 R CA 1.474 57.191 56.100 -0.639 0.000 0.979 97 R CB 0.248 30.249 30.300 -0.499 0.000 0.869 97 R HN 0.411 nan 8.270 nan 0.000 0.452 98 D N -0.439 119.872 120.400 -0.148 0.000 2.395 98 D HA 0.082 4.722 4.640 0.000 0.000 0.226 98 D C 0.238 176.532 176.300 -0.011 0.000 1.146 98 D CA 0.367 54.339 54.000 -0.048 0.000 0.830 98 D CB 0.464 41.234 40.800 -0.050 0.000 0.958 98 D HN 0.169 nan 8.370 nan 0.000 0.501 99 M N 0.000 119.609 119.600 0.015 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.334 55.300 0.056 0.000 0.988 99 M CB 0.000 32.631 32.600 0.052 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411