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 3mzt_1_A DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRFPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.349 176.300 0.081 0.000 1.140 0 M CA 0.000 55.400 55.300 0.167 0.000 0.988 0 M CB 0.000 32.669 32.600 0.115 0.000 1.302 1 I N 1.238 121.819 120.570 0.017 0.000 2.910 1 I HA 0.761 4.945 4.170 0.024 0.000 0.310 1 I C -1.325 174.701 176.117 -0.153 0.000 1.043 1 I CA -0.657 60.535 61.300 -0.180 0.000 1.053 1 I CB 2.137 39.884 38.000 -0.421 0.000 1.242 1 I HN 0.346 nan 8.210 nan 0.000 0.452 2 Q N 5.157 124.872 119.800 -0.142 0.000 2.356 2 Q HA 0.619 4.973 4.340 0.024 0.000 0.270 2 Q C -1.401 174.599 176.000 -0.001 0.000 1.058 2 Q CA -0.585 55.231 55.803 0.022 0.000 0.802 2 Q CB 1.663 30.444 28.738 0.072 0.000 1.303 2 Q HN 0.659 nan 8.270 nan 0.000 0.444 3 R N 1.194 121.781 120.500 0.144 0.000 2.664 3 R HA 0.433 4.787 4.340 0.024 0.000 0.266 3 R C -1.241 175.186 176.300 0.211 0.000 1.046 3 R CA -0.510 55.688 56.100 0.163 0.000 0.885 3 R CB 1.917 32.333 30.300 0.193 0.000 1.254 3 R HN 0.687 nan 8.270 nan 0.000 0.465 4 T N 3.207 117.849 114.554 0.146 0.000 2.930 4 T HA 0.280 4.645 4.350 0.024 0.000 0.306 4 T C -2.244 172.489 174.700 0.056 0.000 1.045 4 T CA -1.005 61.166 62.100 0.119 0.000 1.134 4 T CB 0.668 69.592 68.868 0.094 0.000 0.961 4 T HN 0.334 nan 8.240 nan 0.000 0.545 5 P HA 0.275 nan 4.420 nan 0.000 0.282 5 P C -0.675 176.593 177.300 -0.054 0.000 1.262 5 P CA -0.473 62.571 63.100 -0.093 0.000 0.773 5 P CB 0.505 32.118 31.700 -0.146 0.000 0.879 6 K N 3.381 123.734 120.400 -0.078 0.000 2.326 6 K HA 0.357 4.691 4.320 0.024 0.000 0.275 6 K C -0.507 176.081 176.600 -0.020 0.000 1.018 6 K CA -0.169 56.098 56.287 -0.033 0.000 0.962 6 K CB 0.087 32.569 32.500 -0.030 0.000 0.953 6 K HN 0.433 nan 8.250 nan 0.000 0.475 7 I N 4.370 124.962 120.570 0.037 0.000 2.512 7 I HA 0.147 4.331 4.170 0.024 0.000 0.287 7 I C -0.898 175.298 176.117 0.131 0.000 1.069 7 I CA -0.673 60.673 61.300 0.076 0.000 1.056 7 I CB 1.930 39.968 38.000 0.063 0.000 1.229 7 I HN 0.551 nan 8.210 nan 0.000 0.429 8 Q N 6.263 126.188 119.800 0.207 0.000 2.340 8 Q HA 0.703 5.057 4.340 0.024 0.000 0.268 8 Q C -1.276 174.930 176.000 0.342 0.000 1.031 8 Q CA -0.972 54.983 55.803 0.254 0.000 0.804 8 Q CB 3.242 32.129 28.738 0.248 0.000 1.286 8 Q HN 0.350 nan 8.270 nan 0.000 0.448 9 V N 3.459 123.571 119.914 0.329 0.000 2.487 9 V HA 0.607 4.741 4.120 0.024 0.000 0.298 9 V C -1.071 175.292 176.094 0.449 0.000 1.028 9 V CA -0.734 61.745 62.300 0.298 0.000 0.860 9 V CB 0.549 32.526 31.823 0.255 0.000 0.991 9 V HN 0.807 nan 8.190 nan 0.000 0.427 10 Y N 1.851 122.239 120.300 0.147 0.000 2.656 10 Y HA 0.811 5.375 4.550 0.024 0.000 0.334 10 Y C -0.354 175.525 175.900 -0.035 0.000 1.179 10 Y CA -1.216 56.996 58.100 0.185 0.000 1.050 10 Y CB 1.241 39.781 38.460 0.132 0.000 1.308 10 Y HN 0.557 nan 8.280 nan 0.000 0.456 11 S N 1.491 117.256 115.700 0.108 0.000 2.608 11 S HA 0.470 4.955 4.470 0.024 0.000 0.291 11 S C 0.690 175.382 174.600 0.153 0.000 1.146 11 S CA -0.630 57.556 58.200 -0.025 0.000 1.043 11 S CB 2.295 65.593 63.200 0.163 0.000 1.037 11 S HN 1.032 nan 8.310 nan 0.000 0.520 12 R N 0.582 121.133 120.500 0.086 0.000 2.075 12 R HA 0.032 4.386 4.340 0.024 0.000 0.230 12 R C -0.276 175.938 176.300 -0.143 0.000 1.140 12 R CA 1.182 57.268 56.100 -0.022 0.000 0.928 12 R CB -0.248 30.020 30.300 -0.054 0.000 0.834 12 R HN 0.666 nan 8.270 nan 0.000 0.429 13 F N 0.565 120.603 119.950 0.148 0.000 2.411 13 F HA 0.395 4.936 4.527 0.025 0.000 0.324 13 F C -1.781 174.107 175.800 0.148 0.000 1.086 13 F CA -2.885 55.187 58.000 0.120 0.000 1.028 13 F CB 0.535 39.589 39.000 0.089 0.000 1.284 13 F HN 0.058 nan 8.300 nan 0.000 0.501 14 P HA 0.178 nan 4.420 nan 0.000 0.271 14 P C -1.229 176.221 177.300 0.251 0.000 1.218 14 P CA -0.386 62.870 63.100 0.260 0.000 0.780 14 P CB 0.490 32.304 31.700 0.190 0.000 0.901 15 A N 2.653 125.636 122.820 0.272 0.000 2.409 15 A HA 0.257 4.591 4.320 0.024 0.000 0.262 15 A C 0.007 177.677 177.584 0.143 0.000 1.113 15 A CA -0.128 52.062 52.037 0.255 0.000 0.790 15 A CB -0.197 19.075 19.000 0.453 0.000 1.046 15 A HN 0.536 nan 8.150 nan 0.000 0.496 16 E N 2.434 122.679 120.200 0.075 0.000 2.191 16 E HA 0.156 4.520 4.350 0.024 0.000 0.263 16 E C -0.933 175.673 176.600 0.011 0.000 0.881 16 E CA -0.984 55.437 56.400 0.036 0.000 0.757 16 E CB 1.186 30.889 29.700 0.005 0.000 1.147 16 E HN 0.703 nan 8.360 nan 0.000 0.414 17 N N 1.369 120.086 118.700 0.029 0.000 2.357 17 N HA -0.040 4.714 4.740 0.024 0.000 0.257 17 N C 1.100 176.604 175.510 -0.011 0.000 1.250 17 N CA 1.523 54.586 53.050 0.021 0.000 0.862 17 N CB 1.012 39.522 38.487 0.037 0.000 1.066 17 N HN 0.941 nan 8.380 nan 0.000 0.468 18 G N 1.595 110.377 108.800 -0.031 0.000 2.284 18 G HA2 -0.281 3.693 3.960 0.024 0.000 0.247 18 G HA3 -0.281 3.693 3.960 0.024 0.000 0.247 18 G C 0.094 174.949 174.900 -0.074 0.000 1.012 18 G CA 0.106 45.180 45.100 -0.043 0.000 0.618 18 G HN 0.515 nan 8.290 nan 0.000 0.521 19 K N 1.513 121.862 120.400 -0.086 0.000 2.276 19 K HA 0.466 4.800 4.320 0.024 0.000 0.283 19 K C 0.569 177.064 176.600 -0.174 0.000 1.044 19 K CA 0.081 56.303 56.287 -0.109 0.000 0.944 19 K CB 1.560 34.006 32.500 -0.091 0.000 1.012 19 K HN 0.271 nan 8.250 nan 0.000 0.472 20 S N 2.594 118.193 115.700 -0.169 0.000 2.579 20 S HA 0.105 4.589 4.470 0.024 0.000 0.275 20 S C 0.044 174.521 174.600 -0.206 0.000 1.345 20 S CA -0.090 57.978 58.200 -0.221 0.000 1.031 20 S CB 0.315 63.419 63.200 -0.160 0.000 0.892 20 S HN 0.702 nan 8.310 nan 0.000 0.529 21 N N 0.951 119.485 118.700 -0.277 0.000 3.364 21 N HA 0.463 5.217 4.740 0.024 0.000 0.294 21 N C -2.166 173.373 175.510 0.047 0.000 1.562 21 N CA -0.543 52.481 53.050 -0.043 0.000 0.862 21 N CB 0.645 39.057 38.487 -0.126 0.000 1.691 21 N HN 0.539 nan 8.380 nan 0.000 0.572 22 F N 0.740 120.879 119.950 0.314 0.000 2.540 22 F HA 0.546 5.087 4.527 0.024 0.000 0.317 22 F C -0.178 175.620 175.800 -0.002 0.000 1.104 22 F CA -0.755 57.387 58.000 0.236 0.000 0.913 22 F CB 1.674 40.726 39.000 0.086 0.000 1.170 22 F HN 0.243 nan 8.300 nan 0.000 0.450 23 L N 4.779 125.812 121.223 -0.318 0.000 2.309 23 L HA 0.538 4.892 4.340 0.024 0.000 0.282 23 L C -0.959 175.653 176.870 -0.429 0.000 1.036 23 L CA -0.282 54.054 54.840 -0.840 0.000 0.806 23 L CB 0.874 41.982 42.059 -1.585 0.000 1.220 23 L HN 0.496 nan 8.230 nan 0.000 0.429 24 N N 3.524 121.863 118.700 -0.602 0.000 2.269 24 N HA 0.408 5.162 4.740 0.024 0.000 0.304 24 N C -1.654 173.666 175.510 -0.317 0.000 1.072 24 N CA -0.391 52.351 53.050 -0.514 0.000 0.802 24 N CB 2.109 39.891 38.487 -1.175 0.000 1.348 24 N HN 0.597 nan 8.380 nan 0.000 0.484 25 c N 3.227 121.839 118.600 0.021 0.000 2.344 25 c HA 0.396 4.980 4.570 0.024 0.000 0.326 25 c C -0.901 173.394 174.090 0.341 0.000 1.201 25 c CA -0.735 55.692 56.329 0.163 0.000 1.410 25 c CB -1.161 41.416 42.510 0.112 0.000 2.070 25 c HN 0.718 nan 8.230 nan 0.000 0.445 26 Y N 5.705 126.162 120.300 0.261 0.000 2.341 26 Y HA 0.630 5.194 4.550 0.023 0.000 0.340 26 Y C -0.371 175.634 175.900 0.175 0.000 0.997 26 Y CA -0.187 58.063 58.100 0.251 0.000 1.149 26 Y CB 1.066 39.670 38.460 0.240 0.000 1.171 26 Y HN 0.540 nan 8.280 nan 0.000 0.494 27 V N 6.378 126.209 119.914 -0.137 0.000 2.417 27 V HA 0.588 4.722 4.120 0.024 0.000 0.291 27 V C -0.497 175.333 176.094 -0.441 0.000 1.024 27 V CA -0.511 61.695 62.300 -0.156 0.000 0.861 27 V CB 1.228 33.086 31.823 0.058 0.000 0.985 27 V HN 0.845 nan 8.190 nan 0.000 0.436 28 S N 2.806 118.197 115.700 -0.514 0.000 2.632 28 S HA 1.048 5.532 4.470 0.024 0.000 0.289 28 S C -0.168 173.890 174.600 -0.903 0.000 1.115 28 S CA -0.019 57.707 58.200 -0.791 0.000 0.889 28 S CB 2.509 65.393 63.200 -0.527 0.000 1.116 28 S HN 1.637 nan 8.310 nan 0.000 0.486 29 G N 0.108 108.116 108.800 -1.320 0.000 2.404 29 G HA2 0.410 4.385 3.960 0.024 0.000 0.253 29 G HA3 0.410 4.385 3.960 0.024 0.000 0.253 29 G C -2.185 172.200 174.900 -0.857 0.000 1.253 29 G CA -0.790 43.799 45.100 -0.852 0.000 0.917 29 G HN 0.695 nan 8.290 nan 0.000 0.480 30 F N 0.811 120.807 119.950 0.077 0.000 2.551 30 F HA 0.649 5.187 4.527 0.018 0.000 0.316 30 F C 0.192 176.181 175.800 0.315 0.000 1.089 30 F CA -0.397 57.679 58.000 0.127 0.000 0.915 30 F CB 1.713 40.609 39.000 -0.174 0.000 1.186 30 F HN 0.599 nan 8.300 nan 0.000 0.456 31 H N 1.063 120.505 119.070 0.620 0.000 2.905 31 H HA -0.105 4.464 4.556 0.021 0.000 0.331 31 H C -2.187 173.221 175.328 0.134 0.000 1.078 31 H CA 0.083 56.309 56.048 0.296 0.000 1.084 31 H CB -0.981 28.915 29.762 0.224 0.000 1.617 31 H HN 0.389 nan 8.280 nan 0.000 0.383 32 P HA -0.218 nan 4.420 nan 0.000 0.214 32 P C 0.762 177.927 177.300 -0.225 0.000 1.169 32 P CA 2.312 64.938 63.100 -0.791 0.000 0.908 32 P CB -0.054 31.151 31.700 -0.824 0.000 0.791 33 S N -0.668 114.915 115.700 -0.195 0.000 3.356 33 S HA -0.230 4.254 4.470 0.024 0.000 0.376 33 S C -0.074 174.461 174.600 -0.109 0.000 0.924 33 S CA 0.766 58.875 58.200 -0.152 0.000 1.316 33 S CB -2.806 60.327 63.200 -0.113 0.000 0.922 33 S HN 0.364 nan 8.310 nan 0.000 0.553 34 D N -1.739 118.592 120.400 -0.114 0.000 3.059 34 D HA -0.213 4.441 4.640 0.024 0.000 0.220 34 D C 0.367 176.641 176.300 -0.044 0.000 1.169 34 D CA 1.378 55.332 54.000 -0.077 0.000 0.902 34 D CB -1.649 39.106 40.800 -0.076 0.000 1.116 34 D HN 1.125 nan 8.370 nan 0.000 0.417 35 I N 0.509 121.066 120.570 -0.022 0.000 2.948 35 I HA -0.146 4.038 4.170 0.024 0.000 0.303 35 I C 0.514 176.627 176.117 -0.008 0.000 1.224 35 I CA 0.889 62.215 61.300 0.044 0.000 1.442 35 I CB 0.437 38.472 38.000 0.059 0.000 1.328 35 I HN -0.001 nan 8.210 nan 0.000 0.578 36 E N 6.542 126.732 120.200 -0.016 0.000 2.165 36 E HA 0.470 4.834 4.350 0.024 0.000 0.266 36 E C -1.631 174.879 176.600 -0.150 0.000 0.889 36 E CA -0.711 55.646 56.400 -0.072 0.000 0.756 36 E CB 1.721 31.393 29.700 -0.046 0.000 1.131 36 E HN 0.454 nan 8.360 nan 0.000 0.411 37 V N 4.139 123.855 119.914 -0.329 0.000 2.604 37 V HA 0.454 4.588 4.120 0.024 0.000 0.305 37 V C -0.383 175.433 176.094 -0.462 0.000 1.043 37 V CA -0.866 61.123 62.300 -0.518 0.000 0.888 37 V CB 2.039 33.219 31.823 -1.071 0.000 0.995 37 V HN 0.665 nan 8.190 nan 0.000 0.429 38 D N 2.678 122.915 120.400 -0.272 0.000 2.547 38 D HA 0.663 5.318 4.640 0.024 0.000 0.231 38 D C -0.976 175.265 176.300 -0.099 0.000 1.099 38 D CA -0.347 53.563 54.000 -0.150 0.000 0.901 38 D CB 2.828 43.581 40.800 -0.077 0.000 1.478 38 D HN 0.298 nan 8.370 nan 0.000 0.471 39 L N 0.981 122.180 121.223 -0.041 0.000 2.334 39 L HA 0.576 4.931 4.340 0.024 0.000 0.276 39 L C -0.583 176.301 176.870 0.023 0.000 1.014 39 L CA -0.811 54.024 54.840 -0.008 0.000 0.815 39 L CB 1.520 43.571 42.059 -0.014 0.000 1.268 39 L HN 0.101 nan 8.230 nan 0.000 0.428 40 L N 2.782 124.036 121.223 0.052 0.000 2.385 40 L HA 0.512 4.866 4.340 0.024 0.000 0.273 40 L C -0.435 176.476 176.870 0.067 0.000 0.990 40 L CA -0.599 54.270 54.840 0.049 0.000 0.821 40 L CB 2.106 44.180 42.059 0.026 0.000 1.279 40 L HN 0.502 nan 8.230 nan 0.000 0.412 41 K N 4.049 124.457 120.400 0.013 0.000 2.347 41 K HA 0.266 4.600 4.320 0.024 0.000 0.262 41 K C -0.505 175.999 176.600 -0.161 0.000 1.052 41 K CA -0.334 55.852 56.287 -0.167 0.000 0.946 41 K CB 0.294 32.765 32.500 -0.049 0.000 1.220 41 K HN 0.689 nan 8.250 nan 0.000 0.450 42 N N 3.347 121.932 118.700 -0.192 0.000 2.756 42 N HA -0.182 4.572 4.740 0.024 0.000 0.248 42 N C 0.530 176.009 175.510 -0.052 0.000 1.062 42 N CA 1.222 54.206 53.050 -0.109 0.000 0.696 42 N CB -1.502 36.925 38.487 -0.101 0.000 0.946 42 N HN 1.062 nan 8.380 nan 0.000 0.548 43 G N -1.317 107.463 108.800 -0.032 0.000 2.245 43 G HA2 -0.349 3.625 3.960 0.024 0.000 0.264 43 G HA3 -0.349 3.625 3.960 0.024 0.000 0.264 43 G C -0.171 174.724 174.900 -0.009 0.000 0.985 43 G CA 0.777 45.870 45.100 -0.012 0.000 0.625 43 G HN 0.452 nan 8.290 nan 0.000 0.536 44 E N 0.672 120.864 120.200 -0.013 0.000 2.227 44 E HA 0.396 4.760 4.350 0.024 0.000 0.282 44 E C 0.693 177.297 176.600 0.007 0.000 1.015 44 E CA -0.789 55.609 56.400 -0.004 0.000 0.823 44 E CB 1.139 30.836 29.700 -0.005 0.000 1.081 44 E HN 0.515 nan 8.360 nan 0.000 0.396 45 R N 3.215 123.720 120.500 0.008 0.000 2.570 45 R HA 0.130 4.484 4.340 0.024 0.000 0.277 45 R C -0.047 176.266 176.300 0.021 0.000 1.039 45 R CA -0.001 56.106 56.100 0.011 0.000 1.065 45 R CB 0.261 30.564 30.300 0.004 0.000 0.964 45 R HN 0.471 nan 8.270 nan 0.000 0.428 46 I N 3.610 124.198 120.570 0.029 0.000 2.488 46 I HA 0.089 4.273 4.170 0.024 0.000 0.299 46 I C 1.129 177.265 176.117 0.032 0.000 0.984 46 I CA -0.661 60.663 61.300 0.039 0.000 1.250 46 I CB 1.832 39.864 38.000 0.053 0.000 1.389 46 I HN 0.691 nan 8.210 nan 0.000 0.488 47 E N 3.299 123.517 120.200 0.031 0.000 2.045 47 E HA 0.008 4.372 4.350 0.024 0.000 0.190 47 E C 0.492 177.108 176.600 0.027 0.000 0.968 47 E CA 0.873 57.290 56.400 0.028 0.000 0.813 47 E CB 0.056 29.770 29.700 0.024 0.000 0.780 47 E HN 0.414 nan 8.360 nan 0.000 0.455 48 K N 2.300 122.714 120.400 0.023 0.000 2.449 48 K HA 0.096 4.430 4.320 0.024 0.000 0.237 48 K C -0.327 176.275 176.600 0.002 0.000 1.265 48 K CA -0.107 56.189 56.287 0.015 0.000 1.193 48 K CB -0.327 32.184 32.500 0.018 0.000 1.515 48 K HN -0.038 nan 8.250 nan 0.000 0.259 49 V N -0.588 119.329 119.914 0.005 0.000 2.398 49 V HA 0.371 4.505 4.120 0.024 0.000 0.286 49 V C 0.072 176.111 176.094 -0.092 0.000 1.026 49 V CA -1.021 61.270 62.300 -0.016 0.000 0.868 49 V CB 1.615 33.484 31.823 0.077 0.000 0.982 49 V HN 0.170 nan 8.190 nan 0.000 0.443 50 E N 4.013 123.998 120.200 -0.358 0.000 2.250 50 E HA 0.536 4.900 4.350 0.024 0.000 0.265 50 E C -0.578 175.620 176.600 -0.669 0.000 1.033 50 E CA -0.357 55.693 56.400 -0.584 0.000 0.888 50 E CB 1.661 30.830 29.700 -0.886 0.000 1.151 50 E HN 1.046 nan 8.360 nan 0.000 0.412 51 H N -2.571 116.154 119.070 -0.574 0.000 2.980 51 H HA 0.416 4.986 4.556 0.023 0.000 0.367 51 H C -0.523 174.703 175.328 -0.170 0.000 1.206 51 H CA -0.829 54.880 56.048 -0.565 0.000 1.126 51 H CB 0.981 30.025 29.762 -1.195 0.000 1.838 51 H HN 0.461 nan 8.280 nan 0.000 0.552 52 S N 0.927 116.676 115.700 0.083 0.000 2.655 52 S HA 0.116 4.600 4.470 0.024 0.000 0.265 52 S C -0.144 174.526 174.600 0.117 0.000 1.240 52 S CA -0.750 57.508 58.200 0.096 0.000 0.986 52 S CB 0.635 63.933 63.200 0.164 0.000 0.985 52 S HN 0.604 nan 8.310 nan 0.000 0.562 53 D N 0.422 120.869 120.400 0.078 0.000 2.400 53 D HA 0.168 4.822 4.640 0.024 0.000 0.238 53 D C -0.096 176.255 176.300 0.085 0.000 1.157 53 D CA -0.121 53.934 54.000 0.091 0.000 0.889 53 D CB 0.223 41.056 40.800 0.054 0.000 1.199 53 D HN 0.494 nan 8.370 nan 0.000 0.436 54 L N 1.015 122.291 121.223 0.088 0.000 2.290 54 L HA 0.196 4.550 4.340 0.024 0.000 0.284 54 L C -0.406 176.485 176.870 0.034 0.000 1.078 54 L CA 0.115 54.993 54.840 0.065 0.000 0.815 54 L CB 0.766 42.872 42.059 0.078 0.000 1.162 54 L HN 0.113 nan 8.230 nan 0.000 0.435 55 S N 5.632 121.205 115.700 -0.212 0.000 2.525 55 S HA 0.797 5.282 4.470 0.024 0.000 0.290 55 S C -0.655 173.813 174.600 -0.221 0.000 1.152 55 S CA -0.399 57.567 58.200 -0.390 0.000 1.072 55 S CB 0.967 63.606 63.200 -0.934 0.000 1.027 55 S HN 0.574 nan 8.310 nan 0.000 0.500 56 F N -0.873 118.866 119.950 -0.351 0.000 2.711 56 F HA 0.855 5.393 4.527 0.019 0.000 0.313 56 F C -0.213 175.388 175.800 -0.332 0.000 1.141 56 F CA -1.086 56.711 58.000 -0.338 0.000 0.941 56 F CB 0.783 39.457 39.000 -0.544 0.000 1.349 56 F HN 0.577 nan 8.300 nan 0.000 0.464 57 S N -0.109 115.481 115.700 -0.184 0.000 2.837 57 S HA 0.504 4.988 4.470 0.024 0.000 0.314 57 S C 0.428 174.956 174.600 -0.120 0.000 1.098 57 S CA -0.824 57.245 58.200 -0.219 0.000 0.903 57 S CB 1.700 64.839 63.200 -0.102 0.000 1.310 57 S HN 0.771 nan 8.310 nan 0.000 0.581 58 K N 0.936 121.305 120.400 -0.052 0.000 2.009 58 K HA -0.153 4.181 4.320 0.024 0.000 0.210 58 K C 1.209 177.896 176.600 0.145 0.000 1.049 58 K CA 2.178 58.484 56.287 0.031 0.000 0.929 58 K CB -0.700 31.834 32.500 0.056 0.000 0.714 58 K HN 0.819 nan 8.250 nan 0.000 0.440 59 D N -1.460 119.052 120.400 0.187 0.000 2.371 59 D HA -0.142 4.513 4.640 0.024 0.000 0.234 59 D C -0.355 176.218 176.300 0.454 0.000 1.049 59 D CA 0.063 54.248 54.000 0.309 0.000 0.907 59 D CB -0.540 40.424 40.800 0.275 0.000 0.891 59 D HN 0.325 nan 8.370 nan 0.000 0.531 60 W N 0.889 122.332 121.300 0.239 0.000 4.435 60 W HA -0.266 4.406 4.660 0.020 0.000 0.351 60 W C 0.072 176.682 176.519 0.151 0.000 1.319 60 W CA 0.583 58.052 57.345 0.207 0.000 0.791 60 W CB -2.417 27.142 29.460 0.164 0.000 2.419 60 W HN 0.172 nan 8.180 nan 0.000 1.406 61 S N 0.864 116.672 115.700 0.181 0.000 2.592 61 S HA 0.747 5.231 4.470 0.024 0.000 0.271 61 S C -0.475 174.143 174.600 0.031 0.000 1.326 61 S CA -0.067 58.003 58.200 -0.217 0.000 1.024 61 S CB 1.481 64.346 63.200 -0.559 0.000 0.921 61 S HN 0.624 nan 8.310 nan 0.000 0.527 62 F N -0.847 118.977 119.950 -0.209 0.000 2.645 62 F HA 0.810 5.349 4.527 0.021 0.000 0.310 62 F C -1.091 174.662 175.800 -0.080 0.000 1.102 62 F CA -1.680 56.255 58.000 -0.108 0.000 0.952 62 F CB 0.645 39.632 39.000 -0.022 0.000 1.326 62 F HN 0.745 nan 8.300 nan 0.000 0.456 63 Y N 1.441 121.729 120.300 -0.021 0.000 2.698 63 Y HA 0.951 5.514 4.550 0.022 0.000 0.332 63 Y C -1.887 174.059 175.900 0.077 0.000 1.119 63 Y CA -2.029 55.954 58.100 -0.194 0.000 1.109 63 Y CB 1.765 40.033 38.460 -0.320 0.000 1.308 63 Y HN 1.053 nan 8.280 nan 0.000 0.499 64 L N 1.450 122.772 121.223 0.165 0.000 2.983 64 L HA 0.548 4.902 4.340 0.024 0.000 0.249 64 L C -2.572 174.471 176.870 0.289 0.000 0.963 64 L CA -0.370 54.606 54.840 0.227 0.000 1.011 64 L CB 2.034 44.264 42.059 0.284 0.000 1.607 64 L HN 0.923 nan 8.230 nan 0.000 0.447 65 L N 4.053 125.479 121.223 0.338 0.000 2.381 65 L HA 0.709 5.063 4.340 0.024 0.000 0.274 65 L C -1.781 175.286 176.870 0.328 0.000 0.988 65 L CA -0.028 55.063 54.840 0.419 0.000 0.824 65 L CB 1.715 44.036 42.059 0.438 0.000 1.263 65 L HN 0.569 nan 8.230 nan 0.000 0.410 66 Y N 4.834 125.299 120.300 0.275 0.000 2.409 66 Y HA 0.690 5.254 4.550 0.023 0.000 0.339 66 Y C -0.749 175.273 175.900 0.203 0.000 1.033 66 Y CA -0.186 58.020 58.100 0.176 0.000 1.094 66 Y CB 1.770 40.276 38.460 0.078 0.000 1.210 66 Y HN 0.590 nan 8.280 nan 0.000 0.456 67 Y N -1.073 119.320 120.300 0.155 0.000 2.624 67 Y HA 0.754 5.318 4.550 0.023 0.000 0.334 67 Y C -1.130 174.844 175.900 0.125 0.000 1.155 67 Y CA -1.264 56.884 58.100 0.081 0.000 1.046 67 Y CB 1.742 40.238 38.460 0.059 0.000 1.316 67 Y HN 0.513 nan 8.280 nan 0.000 0.457 68 T N 1.332 116.028 114.554 0.237 0.000 2.932 68 T HA 0.409 4.773 4.350 0.024 0.000 0.318 68 T C -1.484 173.223 174.700 0.011 0.000 1.265 68 T CA -0.672 61.513 62.100 0.140 0.000 1.036 68 T CB 1.175 70.036 68.868 -0.012 0.000 1.209 68 T HN 1.000 nan 8.240 nan 0.000 0.484 69 E N 3.697 123.707 120.200 -0.317 0.000 2.392 69 E HA 0.516 4.880 4.350 0.024 0.000 0.264 69 E C -0.576 175.897 176.600 -0.211 0.000 1.024 69 E CA -0.192 55.663 56.400 -0.907 0.000 0.903 69 E CB 0.169 29.326 29.700 -0.907 0.000 0.963 69 E HN 0.495 nan 8.360 nan 0.000 0.432 70 F N -0.478 119.178 119.950 -0.491 0.000 2.779 70 F HA 0.677 5.219 4.527 0.024 0.000 0.316 70 F C -1.366 174.268 175.800 -0.276 0.000 1.164 70 F CA -0.843 56.955 58.000 -0.336 0.000 0.924 70 F CB 1.336 40.063 39.000 -0.454 0.000 1.348 70 F HN 0.496 nan 8.300 nan 0.000 0.467 71 T N 2.669 116.899 114.554 -0.540 0.000 3.078 71 T HA 0.573 4.937 4.350 0.024 0.000 0.328 71 T C -3.112 171.351 174.700 -0.396 0.000 0.987 71 T CA -1.424 60.337 62.100 -0.565 0.000 1.049 71 T CB 1.042 69.752 68.868 -0.263 0.000 1.011 71 T HN 0.683 nan 8.240 nan 0.000 0.463 72 P HA 0.383 nan 4.420 nan 0.000 0.270 72 P C -0.194 177.166 177.300 0.100 0.000 1.223 72 P CA 0.077 63.148 63.100 -0.049 0.000 0.785 72 P CB 0.857 32.577 31.700 0.034 0.000 0.923 73 T N -2.482 112.215 114.554 0.237 0.000 2.754 73 T HA 0.356 4.720 4.350 0.024 0.000 0.296 73 T C 0.667 175.470 174.700 0.171 0.000 1.205 73 T CA -0.632 61.560 62.100 0.154 0.000 1.009 73 T CB 1.130 70.070 68.868 0.121 0.000 1.368 73 T HN 0.196 nan 8.240 nan 0.000 0.509 74 E N 0.464 120.726 120.200 0.103 0.000 2.230 74 E HA 0.051 4.415 4.350 0.024 0.000 0.192 74 E C 1.837 178.479 176.600 0.070 0.000 0.987 74 E CA 0.769 57.215 56.400 0.078 0.000 0.841 74 E CB -0.328 29.399 29.700 0.044 0.000 0.783 74 E HN 0.821 nan 8.360 nan 0.000 0.481 75 K N 0.677 121.116 120.400 0.065 0.000 2.103 75 K HA 0.000 4.334 4.320 0.024 0.000 0.204 75 K C 0.039 176.659 176.600 0.034 0.000 1.052 75 K CA 0.925 57.237 56.287 0.041 0.000 0.945 75 K CB -0.080 32.438 32.500 0.031 0.000 0.722 75 K HN -0.057 nan 8.250 nan 0.000 0.443 76 D N 1.948 122.385 120.400 0.062 0.000 2.304 76 D HA 0.142 4.796 4.640 0.024 0.000 0.250 76 D C -0.462 175.809 176.300 -0.049 0.000 1.107 76 D CA 0.028 54.007 54.000 -0.035 0.000 0.885 76 D CB 1.106 41.883 40.800 -0.039 0.000 1.192 76 D HN 0.075 nan 8.370 nan 0.000 0.436 77 E N 1.615 121.700 120.200 -0.191 0.000 2.134 77 E HA 0.245 4.609 4.350 0.024 0.000 0.278 77 E C -0.945 175.534 176.600 -0.201 0.000 0.959 77 E CA -0.552 55.800 56.400 -0.079 0.000 0.783 77 E CB 0.857 30.533 29.700 -0.041 0.000 1.095 77 E HN 0.350 nan 8.360 nan 0.000 0.399 78 Y N 0.537 120.995 120.300 0.263 0.000 2.429 78 Y HA 0.667 5.231 4.550 0.024 0.000 0.342 78 Y C 0.297 176.313 175.900 0.193 0.000 1.004 78 Y CA -0.710 57.518 58.100 0.214 0.000 1.075 78 Y CB 2.207 40.796 38.460 0.214 0.000 1.214 78 Y HN 0.530 nan 8.280 nan 0.000 0.455 79 A N 0.991 123.959 122.820 0.246 0.000 2.612 79 A HA 0.613 4.948 4.320 0.024 0.000 0.293 79 A C -1.840 175.797 177.584 0.087 0.000 1.075 79 A CA -0.736 51.398 52.037 0.163 0.000 0.680 79 A CB 0.951 20.023 19.000 0.119 0.000 1.279 79 A HN 0.815 nan 8.150 nan 0.000 0.411 80 c N 0.803 119.445 118.600 0.071 0.000 2.355 80 c HA 0.867 5.451 4.570 0.024 0.000 0.332 80 c C 0.179 174.278 174.090 0.014 0.000 1.255 80 c CA -0.364 55.980 56.329 0.026 0.000 1.792 80 c CB 0.430 42.962 42.510 0.037 0.000 2.300 80 c HN 0.886 nan 8.230 nan 0.000 0.515 81 R N 4.439 124.925 120.500 -0.023 0.000 2.476 81 R HA 0.745 5.100 4.340 0.024 0.000 0.305 81 R C -1.909 174.362 176.300 -0.048 0.000 0.965 81 R CA -0.354 55.733 56.100 -0.021 0.000 0.867 81 R CB 1.469 31.758 30.300 -0.018 0.000 1.176 81 R HN 0.627 nan 8.270 nan 0.000 0.447 82 V N 4.183 124.084 119.914 -0.020 0.000 2.555 82 V HA 0.437 4.571 4.120 0.024 0.000 0.302 82 V C -0.545 175.561 176.094 0.019 0.000 1.038 82 V CA -0.936 61.353 62.300 -0.018 0.000 0.887 82 V CB 2.014 33.837 31.823 -0.001 0.000 0.991 82 V HN 0.747 nan 8.190 nan 0.000 0.434 83 N N 3.005 121.721 118.700 0.027 0.000 2.399 83 N HA 0.464 5.218 4.740 0.024 0.000 0.280 83 N C -1.388 174.198 175.510 0.128 0.000 1.008 83 N CA -0.317 52.765 53.050 0.054 0.000 0.894 83 N CB 1.468 39.963 38.487 0.013 0.000 1.273 83 N HN 0.913 nan 8.380 nan 0.000 0.486 84 H N 1.314 120.393 119.070 0.014 0.000 3.079 84 H HA 0.076 4.645 4.556 0.023 0.000 0.356 84 H C 1.066 176.413 175.328 0.031 0.000 1.221 84 H CA -0.492 55.575 56.048 0.031 0.000 1.185 84 H CB 1.729 31.536 29.762 0.074 0.000 1.882 84 H HN 0.209 nan 8.280 nan 0.000 0.543 85 V N 1.655 121.272 119.914 -0.494 0.000 2.278 85 V HA -0.282 3.852 4.120 0.024 0.000 0.251 85 V C 2.174 178.198 176.094 -0.116 0.000 1.062 85 V CA 2.776 64.896 62.300 -0.301 0.000 1.038 85 V CB -1.855 29.761 31.823 -0.345 0.000 0.646 85 V HN 0.863 nan 8.190 nan 0.000 0.447 86 T N -1.437 113.110 114.554 -0.011 0.000 2.977 86 T HA 0.078 4.442 4.350 0.024 0.000 0.271 86 T C 0.634 175.417 174.700 0.139 0.000 1.105 86 T CA 0.767 62.964 62.100 0.162 0.000 1.116 86 T CB -0.824 68.246 68.868 0.335 0.000 0.878 86 T HN 0.501 nan 8.240 nan 0.000 0.509 87 L N 2.316 123.621 121.223 0.138 0.000 2.282 87 L HA 0.395 4.749 4.340 0.024 0.000 0.288 87 L C 1.594 178.494 176.870 0.050 0.000 1.033 87 L CA -0.600 54.297 54.840 0.095 0.000 0.807 87 L CB 1.697 43.822 42.059 0.109 0.000 1.209 87 L HN 0.177 nan 8.230 nan 0.000 0.423 88 S N 1.397 117.120 115.700 0.037 0.000 2.461 88 S HA 0.041 4.525 4.470 0.024 0.000 0.228 88 S C 0.562 175.173 174.600 0.019 0.000 1.005 88 S CA 0.197 58.409 58.200 0.021 0.000 0.942 88 S CB 0.144 63.355 63.200 0.018 0.000 0.776 88 S HN 0.727 nan 8.310 nan 0.000 0.514 89 Q N 0.488 120.304 119.800 0.026 0.000 2.456 89 Q HA 0.526 4.880 4.340 0.024 0.000 0.284 89 Q C -3.119 172.898 176.000 0.028 0.000 1.061 89 Q CA -2.430 53.386 55.803 0.021 0.000 0.799 89 Q CB 1.957 30.706 28.738 0.018 0.000 1.445 89 Q HN 0.036 nan 8.270 nan 0.000 0.411 90 P HA -0.057 nan 4.420 nan 0.000 0.261 90 P C -1.327 175.989 177.300 0.025 0.000 1.183 90 P CA 0.255 63.368 63.100 0.021 0.000 0.761 90 P CB 0.346 32.052 31.700 0.010 0.000 0.785 91 K N 3.899 124.317 120.400 0.031 0.000 2.172 91 K HA 0.466 4.800 4.320 0.024 0.000 0.276 91 K C -0.801 175.816 176.600 0.029 0.000 1.013 91 K CA -0.432 55.875 56.287 0.033 0.000 0.913 91 K CB 0.395 32.919 32.500 0.041 0.000 1.055 91 K HN 0.372 nan 8.250 nan 0.000 0.461 92 I N 4.812 125.401 120.570 0.032 0.000 2.439 92 I HA 0.217 4.401 4.170 0.024 0.000 0.285 92 I C -0.978 175.169 176.117 0.050 0.000 1.021 92 I CA -1.211 60.111 61.300 0.037 0.000 1.091 92 I CB 2.001 40.020 38.000 0.032 0.000 1.242 92 I HN 0.317 nan 8.210 nan 0.000 0.439 93 V N 6.566 126.517 119.914 0.063 0.000 2.394 93 V HA 0.341 4.475 4.120 0.024 0.000 0.282 93 V C 0.193 176.355 176.094 0.113 0.000 1.031 93 V CA -0.824 61.527 62.300 0.084 0.000 0.881 93 V CB 1.501 33.381 31.823 0.096 0.000 0.982 93 V HN 0.629 nan 8.190 nan 0.000 0.451 94 K N 3.046 123.516 120.400 0.117 0.000 2.144 94 K HA 0.259 4.593 4.320 0.024 0.000 0.270 94 K C -0.690 176.047 176.600 0.227 0.000 1.005 94 K CA -0.533 55.846 56.287 0.153 0.000 0.932 94 K CB 1.323 33.885 32.500 0.102 0.000 1.021 94 K HN 0.698 nan 8.250 nan 0.000 0.462 95 W N 4.074 125.430 121.300 0.094 0.000 2.419 95 W HA 0.063 4.736 4.660 0.023 0.000 0.312 95 W C -0.641 175.947 176.519 0.115 0.000 1.323 95 W CA -0.172 57.236 57.345 0.106 0.000 1.293 95 W CB 0.331 29.861 29.460 0.117 0.000 1.324 95 W HN 0.397 nan 8.180 nan 0.000 0.512 96 D N 5.932 126.139 120.400 -0.321 0.000 2.440 96 D HA 0.136 4.790 4.640 0.024 0.000 0.239 96 D C 1.326 177.254 176.300 -0.619 0.000 1.084 96 D CA -0.523 53.213 54.000 -0.440 0.000 0.843 96 D CB 1.011 41.719 40.800 -0.153 0.000 1.097 96 D HN 0.671 nan 8.370 nan 0.000 0.531 97 R N 2.189 122.143 120.500 -0.910 0.000 2.328 97 R HA -0.005 4.349 4.340 0.024 0.000 0.207 97 R C -0.305 175.892 176.300 -0.171 0.000 1.056 97 R CA 0.899 56.658 56.100 -0.568 0.000 1.016 97 R CB 0.212 30.150 30.300 -0.603 0.000 0.872 97 R HN 0.109 nan 8.270 nan 0.000 0.471 98 D N -0.492 119.811 120.400 -0.161 0.000 2.389 98 D HA 0.141 4.795 4.640 0.024 0.000 0.206 98 D C 0.536 176.815 176.300 -0.035 0.000 1.055 98 D CA 0.360 54.320 54.000 -0.067 0.000 0.856 98 D CB 0.353 41.114 40.800 -0.066 0.000 0.957 98 D HN 0.130 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.575 119.600 -0.042 0.000 2.572 99 M HA 0.000 4.494 4.480 0.024 0.000 0.227 99 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 99 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411